NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | in_dress | stage | position | program | type | subtype | subsubtype |
|
|
1867 |
1b2t   |
4397 | cing | recoord | dress | 1-original | 1 | XPLOR/CNS | distance | NOE | ambi |
ASSI (
(segid " " and resid "0 " and name "HB2 ")
OR
(segid " " and resid "0 " and name "HB1 ")
)(
(segid " " and resid "0 " and name "HA ")
)
6.000 6.000 0.000 peak 1698 weight 0.10000E+01 volume -0.19100E+00 ppm1 2.071 ppm2 4.079
ASSI (
(segid " " and resid "0 " and name "HB2 ")
OR
(segid " " and resid "0 " and name "HB1 ")
)(
(segid " " and resid "0 " and name "HG1 ")
)
5.000 5.000 0.000 peak 1699 weight 0.10000E+01 volume -0.13590E+01 ppm1 2.070 ppm2 2.499
ASSI (
(segid " " and resid "0 " and name "HB2 ")
OR
(segid " " and resid "0 " and name "HB1 ")
)(
(segid " " and resid "0 " and name "HG2 ")
)
5.000 5.000 0.000 peak 1700 weight 0.10000E+01 volume -0.80000E+00 ppm1 2.070 ppm2 2.431
ASSI (
(segid " " and resid "1 " and name "HA ")
)(
(segid " " and resid "1 " and name "HB2 ")
OR
(segid " " and resid "1 " and name "HB1 ")
)
5.000 5.000 0.000 peak 4509 weight 0.10000E+01 volume 0.50200E+00 ppm1 4.294 ppm2 1.891
ASSI (
(segid " " and resid "2 " and name "HB1 ")
)(
(segid " " and resid "2 " and name "HA ")
)
6.000 6.000 0.000 peak 1703 weight 0.10000E+01 volume 0.14300E+00 ppm1 3.149 ppm2 4.602
ASSI (
(segid " " and resid "3 " and name "HB1 ")
)(
(segid " " and resid "3 " and name "HA ")
)
6.000 6.000 0.000 peak 1704 weight 0.10000E+01 volume 0.21100E+00 ppm1 3.217 ppm2 4.687
ASSI (
(segid " " and resid "3 " and name "HB2 ")
)(
(segid " " and resid "3 " and name "HA ")
)
6.000 6.000 0.000 peak 1705 weight 0.10000E+01 volume 0.23400E+00 ppm1 3.109 ppm2 4.692
ASSI (
(segid " " and resid "5 " and name "HA ")
)(
(segid " " and resid "5 " and name "HB ")
)
5.000 5.000 0.000 peak 1710 weight 0.10000E+01 volume 0.62300E+00 ppm1 4.172 ppm2 2.041
ASSI (
(segid " " and resid "5 " and name "HG13")
OR
(segid " " and resid "5 " and name "HG12")
OR
(segid " " and resid "5 " and name "HG11")
)(
(segid " " and resid "5 " and name "HA ")
)
5.000 5.000 0.000 peak 1720 weight 0.10000E+01 volume 0.78900E+00 ppm1 0.878 ppm2 4.177
ASSI (
(segid " " and resid "5 " and name "HG13")
OR
(segid " " and resid "5 " and name "HG12")
OR
(segid " " and resid "5 " and name "HG11")
)(
(segid " " and resid "5 " and name "HB ")
)
5.000 5.000 0.000 peak 1717 weight 0.10000E+01 volume 0.13360E+01 ppm1 0.881 ppm2 2.031
ASSI (
(segid " " and resid "5 " and name "HG23")
OR
(segid " " and resid "5 " and name "HG22")
OR
(segid " " and resid "5 " and name "HG21")
)(
(segid " " and resid "5 " and name "HA ")
)
5.000 5.000 0.000 peak 1725 weight 0.10000E+01 volume 0.54400E+00 ppm1 0.879 ppm2 4.177
ASSI (
(segid " " and resid "5 " and name "HG23")
OR
(segid " " and resid "5 " and name "HG22")
OR
(segid " " and resid "5 " and name "HG21")
)(
(segid " " and resid "5 " and name "HB ")
)
5.000 5.000 0.000 peak 1724 weight 0.10000E+01 volume 0.94500E+00 ppm1 0.878 ppm2 2.030
ASSI (
(segid " " and resid "6 " and name "HA ")
)(
(segid " " and resid "6 " and name "HB ")
)
3.300 3.300 0.000 peak 1730 weight 0.10000E+01 volume 0.18330E+01 ppm1 4.260 ppm2 4.060
ASSI (
(segid " " and resid "6 " and name "HB ")
)(
(segid " " and resid "6 " and name "HG23")
OR
(segid " " and resid "6 " and name "HG22")
OR
(segid " " and resid "6 " and name "HG21")
)
3.300 3.300 0.000 peak 1732 weight 0.10000E+01 volume 0.16350E+01 ppm1 4.050 ppm2 1.112
ASSI (
(segid " " and resid "6 " and name "HG23")
OR
(segid " " and resid "6 " and name "HG22")
OR
(segid " " and resid "6 " and name "HG21")
)(
(segid " " and resid "6 " and name "HA ")
)
3.300 3.300 0.000 peak 1738 weight 0.10000E+01 volume 0.15530E+01 ppm1 1.108 ppm2 4.268
ASSI (
(segid " " and resid "7 " and name "HA ")
)(
(segid " " and resid "7 " and name "HG2 ")
OR
(segid " " and resid "7 " and name "HG1 ")
)
5.000 5.000 0.000 peak 1744 weight 0.10000E+01 volume 0.53100E+00 ppm1 4.248 ppm2 1.295
ASSI (
(segid " " and resid "7 " and name "HB1 ")
)(
(segid " " and resid "7 " and name "HA ")
)
5.000 5.000 0.000 peak 1747 weight 0.10000E+01 volume 0.43600E+00 ppm1 1.723 ppm2 4.260
ASSI (
(segid " " and resid "7 " and name "HB2 ")
)(
(segid " " and resid "7 " and name "HA ")
)
5.000 5.000 0.000 peak 1750 weight 0.10000E+01 volume 0.51500E+00 ppm1 1.661 ppm2 4.256
ASSI (
(segid " " and resid "7 " and name "HB2 ")
)(
(segid " " and resid "7 " and name "HG2 ")
OR
(segid " " and resid "7 " and name "HG1 ")
)
6.000 6.000 0.000 peak 1749 weight 0.10000E+01 volume 0.26400E+00 ppm1 1.659 ppm2 1.302
ASSI (
(segid " " and resid "7 " and name "HD2 ")
OR
(segid " " and resid "7 " and name "HD1 ")
)(
(segid " " and resid "7 " and name "HA ")
)
6.000 6.000 0.000 peak 1757 weight 0.10000E+01 volume 0.26900E+00 ppm1 1.597 ppm2 4.258
ASSI (
(segid " " and resid "7 " and name "HD2 ")
OR
(segid " " and resid "7 " and name "HD1 ")
)(
(segid " " and resid "7 " and name "HE2 ")
OR
(segid " " and resid "7 " and name "HE1 ")
)
5.000 5.000 0.000 peak 8435 weight 0.10000E+01 volume 0.57700E+00 ppm1 1.597 ppm2 2.917
ASSI (
(segid " " and resid "7 " and name "HE2 ")
OR
(segid " " and resid "7 " and name "HE1 ")
)(
(segid " " and resid "7 " and name "HG2 ")
OR
(segid " " and resid "7 " and name "HG1 ")
)
5.000 5.000 0.000 peak 1758 weight 0.10000E+01 volume 0.55900E+00 ppm1 2.908 ppm2 1.295
ASSI (
(segid " " and resid "7 " and name "HG2 ")
OR
(segid " " and resid "7 " and name "HG1 ")
)(
(segid " " and resid "7 " and name "HB1 ")
)
3.300 3.300 0.000 peak 3705 weight 0.10000E+01 volume 0.17520E+01 ppm1 1.292 ppm2 1.721
ASSI (
(segid " " and resid "7 " and name "HG2 ")
OR
(segid " " and resid "7 " and name "HG1 ")
)(
(segid " " and resid "7 " and name "HD2 ")
OR
(segid " " and resid "7 " and name "HD1 ")
)
3.300 3.300 0.000 peak 3707 weight 0.10000E+01 volume 0.28960E+01 ppm1 1.291 ppm2 1.601
ASSI (
(segid " " and resid "8 " and name "HA ")
)(
(segid " " and resid "8 " and name "HB1 ")
)
5.000 5.000 0.000 peak 1760 weight 0.10000E+01 volume 0.12920E+01 ppm1 4.606 ppm2 2.928
ASSI (
(segid " " and resid "8 " and name "HA ")
)(
(segid " " and resid "8 " and name "HB2 ")
)
5.000 5.000 0.000 peak 1759 weight 0.10000E+01 volume 0.96100E+00 ppm1 4.604 ppm2 2.632
ASSI (
(segid " " and resid "8 " and name "HB2 ")
)(
(segid " " and resid "8 " and name "HB1 ")
)
2.700 2.700 0.000 peak 1775 weight 0.10000E+01 volume 0.35400E+01 ppm1 2.624 ppm2 2.942
ASSI (
(segid " " and resid "9 " and name "HA ")
)(
(segid " " and resid "9 " and name "HB2 ")
OR
(segid " " and resid "9 " and name "HB1 ")
)
2.700 2.700 0.000 peak 1785 weight 0.10000E+01 volume 0.39880E+01 ppm1 4.449 ppm2 2.717
ASSI (
(segid " " and resid "10 " and name "HA ")
)(
(segid " " and resid "10 " and name "HB ")
)
3.300 3.300 0.000 peak 1804 weight 0.10000E+01 volume 0.17110E+01 ppm1 4.224 ppm2 1.734
ASSI (
(segid " " and resid "10 " and name "HA ")
)(
(segid " " and resid "10 " and name "HD13")
OR
(segid " " and resid "10 " and name "HD12")
OR
(segid " " and resid "10 " and name "HD11")
)
3.300 3.300 0.000 peak 1802 weight 0.10000E+01 volume 0.17320E+01 ppm1 4.223 ppm2 0.753
ASSI (
(segid " " and resid "10 " and name "HA ")
)(
(segid " " and resid "10 " and name "HG11")
)
5.000 5.000 0.000 peak 1800 weight 0.10000E+01 volume 0.12590E+01 ppm1 4.224 ppm2 1.464
ASSI (
(segid " " and resid "10 " and name "HA ")
)(
(segid " " and resid "10 " and name "HG12")
)
5.000 5.000 0.000 peak 1801 weight 0.10000E+01 volume 0.82500E+00 ppm1 4.224 ppm2 0.837
ASSI (
(segid " " and resid "10 " and name "HA ")
)(
(segid " " and resid "10 " and name "HG23")
OR
(segid " " and resid "10 " and name "HG22")
OR
(segid " " and resid "10 " and name "HG21")
)
3.300 3.300 0.000 peak 1803 weight 0.10000E+01 volume 0.15130E+01 ppm1 4.223 ppm2 0.721
ASSI (
(segid " " and resid "10 " and name "HB ")
)(
(segid " " and resid "10 " and name "HD13")
OR
(segid " " and resid "10 " and name "HD12")
OR
(segid " " and resid "10 " and name "HD11")
)
2.700 2.700 0.000 peak 1811 weight 0.10000E+01 volume 0.52000E+01 ppm1 1.728 ppm2 0.750
ASSI (
(segid " " and resid "10 " and name "HB ")
)(
(segid " " and resid "10 " and name "HG11")
)
5.000 5.000 0.000 peak 1813 weight 0.10000E+01 volume 0.10970E+01 ppm1 1.728 ppm2 1.461
ASSI (
(segid " " and resid "10 " and name "HB ")
)(
(segid " " and resid "10 " and name "HG12")
)
5.000 5.000 0.000 peak 1809 weight 0.10000E+01 volume 0.12690E+01 ppm1 1.728 ppm2 0.835
ASSI (
(segid " " and resid "10 " and name "HB ")
)(
(segid " " and resid "10 " and name "HG23")
OR
(segid " " and resid "10 " and name "HG22")
OR
(segid " " and resid "10 " and name "HG21")
)
2.700 2.700 0.000 peak 1810 weight 0.10000E+01 volume 0.47040E+01 ppm1 1.728 ppm2 0.716
ASSI (
(segid " " and resid "10 " and name "HD13")
OR
(segid " " and resid "10 " and name "HD12")
OR
(segid " " and resid "10 " and name "HD11")
)(
(segid " " and resid "10 " and name "HG11")
)
2.700 2.700 0.000 peak 1854 weight 0.10000E+01 volume 0.39600E+01 ppm1 0.751 ppm2 1.456
ASSI (
(segid " " and resid "10 " and name "HD13")
OR
(segid " " and resid "10 " and name "HD12")
OR
(segid " " and resid "10 " and name "HD11")
)(
(segid " " and resid "10 " and name "HG12")
)
2.700 2.700 0.000 peak 6660 weight 0.10000E+01 volume 0.77640E+01 ppm1 0.749 ppm2 0.836
ASSI (
(segid " " and resid "10 " and name "HG12")
)(
(segid " " and resid "10 " and name "HG11")
)
2.700 2.700 0.000 peak 1827 weight 0.10000E+01 volume 0.39560E+01 ppm1 0.832 ppm2 1.460
ASSI (
(segid " " and resid "11 " and name "HA ")
)(
(segid " " and resid "11 " and name "HB ")
)
5.000 5.000 0.000 peak 1878 weight 0.10000E+01 volume 0.10950E+01 ppm1 4.482 ppm2 3.914
ASSI (
(segid " " and resid "11 " and name "HB ")
)(
(segid " " and resid "11 " and name "HG23")
OR
(segid " " and resid "11 " and name "HG22")
OR
(segid " " and resid "11 " and name "HG21")
)
3.300 3.300 0.000 peak 1883 weight 0.10000E+01 volume 0.25360E+01 ppm1 3.900 ppm2 1.014
ASSI (
(segid " " and resid "11 " and name "HG23")
OR
(segid " " and resid "11 " and name "HG22")
OR
(segid " " and resid "11 " and name "HG21")
)(
(segid " " and resid "11 " and name "HA ")
)
3.300 3.300 0.000 peak 1897 weight 0.10000E+01 volume 0.16980E+01 ppm1 1.007 ppm2 4.489
ASSI (
(segid " " and resid "12 " and name "HA ")
)(
(segid " " and resid "12 " and name "HB1 ")
)
5.000 5.000 0.000 peak 4441 weight 0.10000E+01 volume 0.98000E+00 ppm1 5.054 ppm2 2.630
ASSI (
(segid " " and resid "12 " and name "HA ")
)(
(segid " " and resid "12 " and name "HB2 ")
)
5.000 5.000 0.000 peak 4442 weight 0.10000E+01 volume 0.12010E+01 ppm1 5.054 ppm2 3.035
ASSI (
(segid " " and resid "12 " and name "HB2 ")
)(
(segid " " and resid "12 " and name "HB1 ")
)
2.700 2.700 0.000 peak 1907 weight 0.10000E+01 volume 0.32000E+01 ppm1 3.031 ppm2 2.630
ASSI (
(segid " " and resid "13 " and name "HA ")
)(
(segid " " and resid "13 " and name "HB2 ")
OR
(segid " " and resid "13 " and name "HB1 ")
)
2.700 2.700 0.000 peak 1931 weight 0.10000E+01 volume 0.35620E+01 ppm1 4.373 ppm2 3.838
ASSI (
(segid " " and resid "14 " and name "HA ")
)(
(segid " " and resid "14 " and name "HB1 ")
)
3.300 3.300 0.000 peak 1947 weight 0.10000E+01 volume 0.15480E+01 ppm1 4.477 ppm2 1.852
ASSI (
(segid " " and resid "14 " and name "HA ")
)(
(segid " " and resid "14 " and name "HB2 ")
)
5.000 5.000 0.000 peak 1948 weight 0.10000E+01 volume 0.12610E+01 ppm1 4.477 ppm2 1.785
ASSI (
(segid " " and resid "14 " and name "HA ")
)(
(segid " " and resid "14 " and name "HG2 ")
OR
(segid " " and resid "14 " and name "HG1 ")
)
5.000 5.000 0.000 peak 1945 weight 0.10000E+01 volume 0.73000E+00 ppm1 4.480 ppm2 1.419
ASSI (
(segid " " and resid "14 " and name "HB1 ")
)(
(segid " " and resid "14 " and name "HD2 ")
OR
(segid " " and resid "14 " and name "HD1 ")
)
3.300 3.300 0.000 peak 6784 weight 0.10000E+01 volume 0.20120E+01 ppm1 1.841 ppm2 1.698
ASSI (
(segid " " and resid "14 " and name "HB2 ")
)(
(segid " " and resid "14 " and name "HD2 ")
OR
(segid " " and resid "14 " and name "HD1 ")
)
5.000 5.000 0.000 peak 6785 weight 0.10000E+01 volume 0.12540E+01 ppm1 1.780 ppm2 1.705
ASSI (
(segid " " and resid "14 " and name "HB1 ")
)(
(segid " " and resid "14 " and name "HE2 ")
OR
(segid " " and resid "14 " and name "HE1 ")
)
6.000 6.000 0.000 peak 1955 weight 0.10000E+01 volume 0.59000E-01 ppm1 1.837 ppm2 3.023
ASSI (
(segid " " and resid "14 " and name "HB2 ")
)(
(segid " " and resid "14 " and name "HE2 ")
OR
(segid " " and resid "14 " and name "HE1 ")
)
6.000 6.000 0.000 peak 1964 weight 0.10000E+01 volume 0.64000E-01 ppm1 1.768 ppm2 3.016
ASSI (
(segid " " and resid "14 " and name "HB1 ")
)(
(segid " " and resid "14 " and name "HG2 ")
OR
(segid " " and resid "14 " and name "HG1 ")
)
5.000 5.000 0.000 peak 1953 weight 0.10000E+01 volume 0.11190E+01 ppm1 1.840 ppm2 1.417
ASSI (
(segid " " and resid "14 " and name "HB2 ")
)(
(segid " " and resid "14 " and name "HG2 ")
OR
(segid " " and resid "14 " and name "HG1 ")
)
5.000 5.000 0.000 peak 1959 weight 0.10000E+01 volume 0.11170E+01 ppm1 1.782 ppm2 1.422
ASSI (
(segid " " and resid "14 " and name "HD2 ")
OR
(segid " " and resid "14 " and name "HD1 ")
)(
(segid " " and resid "14 " and name "HA ")
)
5.000 5.000 0.000 peak 1978 weight 0.10000E+01 volume 0.30800E+00 ppm1 1.700 ppm2 4.486
ASSI (
(segid " " and resid "14 " and name "HD2 ")
OR
(segid " " and resid "14 " and name "HD1 ")
)(
(segid " " and resid "14 " and name "HE2 ")
OR
(segid " " and resid "14 " and name "HE1 ")
)
5.000 5.000 0.000 peak 1977 weight 0.10000E+01 volume 0.52100E+00 ppm1 1.703 ppm2 3.008
ASSI (
(segid " " and resid "14 " and name "HD2 ")
OR
(segid " " and resid "14 " and name "HD1 ")
)(
(segid " " and resid "14 " and name "HG2 ")
OR
(segid " " and resid "14 " and name "HG1 ")
)
2.700 2.700 0.000 peak 1976 weight 0.10000E+01 volume 0.33330E+01 ppm1 1.703 ppm2 1.426
ASSI (
(segid " " and resid "14 " and name "HE2 ")
OR
(segid " " and resid "14 " and name "HE1 ")
)(
(segid " " and resid "14 " and name "HG2 ")
OR
(segid " " and resid "14 " and name "HG1 ")
)
3.300 3.300 0.000 peak 6717 weight 0.10000E+01 volume 0.17190E+01 ppm1 3.003 ppm2 1.425
ASSI (
(segid " " and resid "15 " and name "HB1 ")
)(
(segid " " and resid "15 " and name "HA ")
)
6.000 6.000 0.000 peak 1984 weight 0.10000E+01 volume 0.65000E-01 ppm1 2.275 ppm2 4.838
ASSI (
(segid " " and resid "15 " and name "HB2 ")
)(
(segid " " and resid "15 " and name "HA ")
)
6.000 6.000 0.000 peak 1995 weight 0.10000E+01 volume 0.27000E-01 ppm1 2.143 ppm2 4.836
ASSI (
(segid " " and resid "15 " and name "HB1 ")
)(
(segid " " and resid "15 " and name "HG1 ")
)
5.000 5.000 0.000 peak 1982 weight 0.10000E+01 volume 0.30100E+00 ppm1 2.278 ppm2 2.881
ASSI (
(segid " " and resid "15 " and name "HE3 ")
OR
(segid " " and resid "15 " and name "HE2 ")
OR
(segid " " and resid "15 " and name "HE1 ")
)(
(segid " " and resid "15 " and name "HA ")
)
5.000 5.000 0.000 peak 5786 weight 0.10000E+01 volume 0.11600E+01 ppm1 1.918 ppm2 4.820
ASSI (
(segid " " and resid "15 " and name "HE3 ")
OR
(segid " " and resid "15 " and name "HE2 ")
OR
(segid " " and resid "15 " and name "HE1 ")
)(
(segid " " and resid "15 " and name "HG1 ")
)
5.000 5.000 0.000 peak 6795 weight 0.10000E+01 volume 0.14870E+01 ppm1 1.917 ppm2 2.876
ASSI (
(segid " " and resid "15 " and name "HE3 ")
OR
(segid " " and resid "15 " and name "HE2 ")
OR
(segid " " and resid "15 " and name "HE1 ")
)(
(segid " " and resid "15 " and name "HG2 ")
)
3.300 3.300 0.000 peak 6794 weight 0.10000E+01 volume 0.24560E+01 ppm1 1.919 ppm2 2.549
ASSI (
(segid " " and resid "15 " and name "HG1 ")
)(
(segid " " and resid "15 " and name "HA ")
)
5.000 5.000 0.000 peak 2009 weight 0.10000E+01 volume 0.41900E+00 ppm1 2.869 ppm2 4.824
ASSI (
(segid " " and resid "15 " and name "HG2 ")
)(
(segid " " and resid "15 " and name "HA ")
)
5.000 5.000 0.000 peak 2018 weight 0.10000E+01 volume 0.42500E+00 ppm1 2.543 ppm2 4.829
ASSI (
(segid " " and resid "15 " and name "HG1 ")
)(
(segid " " and resid "15 " and name "HB2 ")
)
5.000 5.000 0.000 peak 2003 weight 0.10000E+01 volume 0.11570E+01 ppm1 2.871 ppm2 2.155
ASSI (
(segid " " and resid "15 " and name "HG2 ")
)(
(segid " " and resid "15 " and name "HB2 ")
)
5.000 5.000 0.000 peak 2014 weight 0.10000E+01 volume 0.13720E+01 ppm1 2.544 ppm2 2.155
ASSI (
(segid " " and resid "15 " and name "HG2 ")
)(
(segid " " and resid "15 " and name "HG1 ")
)
3.300 3.300 0.000 peak 2015 weight 0.10000E+01 volume 0.25970E+01 ppm1 2.544 ppm2 2.881
ASSI (
(segid " " and resid "16 " and name "HA ")
)(
(segid " " and resid "16 " and name "HG23")
OR
(segid " " and resid "16 " and name "HG22")
OR
(segid " " and resid "16 " and name "HG21")
)
5.000 5.000 0.000 peak 2022 weight 0.10000E+01 volume 0.64300E+00 ppm1 4.472 ppm2 1.397
ASSI (
(segid " " and resid "16 " and name "HB ")
)(
(segid " " and resid "16 " and name "HA ")
)
3.300 3.300 0.000 peak 2035 weight 0.10000E+01 volume 0.19560E+01 ppm1 4.293 ppm2 4.476
ASSI (
(segid " " and resid "16 " and name "HB ")
)(
(segid " " and resid "16 " and name "HG23")
OR
(segid " " and resid "16 " and name "HG22")
OR
(segid " " and resid "16 " and name "HG21")
)
3.300 3.300 0.000 peak 2032 weight 0.10000E+01 volume 0.23070E+01 ppm1 4.296 ppm2 1.405
ASSI (
(segid " " and resid "17 " and name "HA ")
)(
(segid " " and resid "17 " and name "HB2 ")
OR
(segid " " and resid "17 " and name "HB1 ")
)
2.700 2.700 0.000 peak 2023 weight 0.10000E+01 volume 0.39460E+01 ppm1 4.546 ppm2 3.817
ASSI (
(segid " " and resid "18 " and name "HA ")
)(
(segid " " and resid "18 " and name "HB1 ")
)
5.000 5.000 0.000 peak 2085 weight 0.10000E+01 volume 0.11100E+01 ppm1 0.675 ppm2 0.784
ASSI (
(segid " " and resid "18 " and name "HA ")
)(
(segid " " and resid "18 " and name "HG1 ")
)
5.000 5.000 0.000 peak 6832 weight 0.10000E+01 volume 0.99100E+00 ppm1 0.674 ppm2 0.378
ASSI (
(segid " " and resid "18 " and name "HA ")
)(
(segid " " and resid "18 " and name "HG2 ")
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5.000 5.000 0.000 peak 2083 weight 0.10000E+01 volume 0.57500E+00 ppm1 0.674 ppm2 0.200
ASSI (
(segid " " and resid "18 " and name "HB2 ")
)(
(segid " " and resid "18 " and name "HA ")
)
3.300 3.300 0.000 peak 2108 weight 0.10000E+01 volume 0.16340E+01 ppm1 0.440 ppm2 0.681
ASSI (
(segid " " and resid "18 " and name "HB2 ")
)(
(segid " " and resid "18 " and name "HB1 ")
)
3.300 3.300 0.000 peak 2109 weight 0.10000E+01 volume 0.29370E+01 ppm1 0.441 ppm2 0.776
ASSI (
(segid " " and resid "18 " and name "HB1 ")
)(
(segid " " and resid "18 " and name "HD1 ")
)
5.000 5.000 0.000 peak 2101 weight 0.10000E+01 volume 0.72600E+00 ppm1 0.772 ppm2 1.294
ASSI (
(segid " " and resid "18 " and name "HB2 ")
)(
(segid " " and resid "18 " and name "HD1 ")
)
5.000 5.000 0.000 peak 2111 weight 0.10000E+01 volume 0.77700E+00 ppm1 0.439 ppm2 1.293
ASSI (
(segid " " and resid "18 " and name "HB1 ")
)(
(segid " " and resid "18 " and name "HD2 ")
)
5.000 5.000 0.000 peak 2100 weight 0.10000E+01 volume 0.66200E+00 ppm1 0.772 ppm2 1.258
ASSI (
(segid " " and resid "18 " and name "HB2 ")
)(
(segid " " and resid "18 " and name "HD2 ")
)
5.000 5.000 0.000 peak 2112 weight 0.10000E+01 volume 0.62400E+00 ppm1 0.438 ppm2 1.256
ASSI (
(segid " " and resid "18 " and name "HB1 ")
)(
(segid " " and resid "18 " and name "HE2 ")
OR
(segid " " and resid "18 " and name "HE1 ")
)
6.000 6.000 0.000 peak 2102 weight 0.10000E+01 volume 0.15900E+00 ppm1 0.770 ppm2 2.744
ASSI (
(segid " " and resid "18 " and name "HB2 ")
)(
(segid " " and resid "18 " and name "HE2 ")
OR
(segid " " and resid "18 " and name "HE1 ")
)
6.000 6.000 0.000 peak 2113 weight 0.10000E+01 volume 0.16300E+00 ppm1 0.436 ppm2 2.746
ASSI (
(segid " " and resid "18 " and name "HB1 ")
)(
(segid " " and resid "18 " and name "HG1 ")
)
3.300 3.300 0.000 peak 2098 weight 0.10000E+01 volume 0.16310E+01 ppm1 0.771 ppm2 0.378
ASSI (
(segid " " and resid "18 " and name "HB2 ")
)(
(segid " " and resid "18 " and name "HG1 ")
)
3.300 3.300 0.000 peak 2107 weight 0.10000E+01 volume 0.20080E+01 ppm1 0.440 ppm2 0.377
ASSI (
(segid " " and resid "18 " and name "HB1 ")
)(
(segid " " and resid "18 " and name "HG2 ")
)
5.000 5.000 0.000 peak 2096 weight 0.10000E+01 volume 0.10810E+01 ppm1 0.772 ppm2 0.193
ASSI (
(segid " " and resid "18 " and name "HD1 ")
)(
(segid " " and resid "18 " and name "HA ")
)
6.000 6.000 0.000 peak 2148 weight 0.10000E+01 volume 0.27000E+00 ppm1 1.291 ppm2 0.680
ASSI (
(segid " " and resid "18 " and name "HD2 ")
)(
(segid " " and resid "18 " and name "HA ")
)
6.000 6.000 0.000 peak 2156 weight 0.10000E+01 volume 0.27000E+00 ppm1 1.255 ppm2 0.680
ASSI (
(segid " " and resid "18 " and name "HD1 ")
)(
(segid " " and resid "18 " and name "HE2 ")
OR
(segid " " and resid "18 " and name "HE1 ")
)
5.000 5.000 0.000 peak 2149 weight 0.10000E+01 volume 0.88600E+00 ppm1 1.293 ppm2 2.752
ASSI (
(segid " " and resid "18 " and name "HD2 ")
)(
(segid " " and resid "18 " and name "HE2 ")
OR
(segid " " and resid "18 " and name "HE1 ")
)
5.000 5.000 0.000 peak 2158 weight 0.10000E+01 volume 0.86300E+00 ppm1 1.255 ppm2 2.753
ASSI (
(segid " " and resid "18 " and name "HD1 ")
)(
(segid " " and resid "18 " and name "HG1 ")
)
5.000 5.000 0.000 peak 2145 weight 0.10000E+01 volume 0.13150E+01 ppm1 1.292 ppm2 0.376
ASSI (
(segid " " and resid "18 " and name "HD2 ")
)(
(segid " " and resid "18 " and name "HG1 ")
)
5.000 5.000 0.000 peak 2154 weight 0.10000E+01 volume 0.12890E+01 ppm1 1.255 ppm2 0.377
ASSI (
(segid " " and resid "18 " and name "HD1 ")
)(
(segid " " and resid "18 " and name "HG2 ")
)
5.000 5.000 0.000 peak 2144 weight 0.10000E+01 volume 0.98500E+00 ppm1 1.290 ppm2 0.193
ASSI (
(segid " " and resid "18 " and name "HD2 ")
)(
(segid " " and resid "18 " and name "HG2 ")
)
5.000 5.000 0.000 peak 2153 weight 0.10000E+01 volume 0.96500E+00 ppm1 1.255 ppm2 0.195
ASSI (
(segid " " and resid "18 " and name "HE2 ")
OR
(segid " " and resid "18 " and name "HE1 ")
)(
(segid " " and resid "18 " and name "HG1 ")
)
5.000 5.000 0.000 peak 2166 weight 0.10000E+01 volume 0.58100E+00 ppm1 2.743 ppm2 0.386
ASSI (
(segid " " and resid "18 " and name "HE2 ")
OR
(segid " " and resid "18 " and name "HE1 ")
)(
(segid " " and resid "18 " and name "HG2 ")
)
5.000 5.000 0.000 peak 2165 weight 0.10000E+01 volume 0.65300E+00 ppm1 2.742 ppm2 0.205
ASSI (
(segid " " and resid "18 " and name "HG2 ")
)(
(segid " " and resid "18 " and name "HB2 ")
)
3.300 3.300 0.000 peak 2133 weight 0.10000E+01 volume 0.27070E+01 ppm1 0.186 ppm2 0.443
ASSI (
(segid " " and resid "18 " and name "HG2 ")
)(
(segid " " and resid "18 " and name "HG1 ")
)
2.700 2.700 0.000 peak 2132 weight 0.10000E+01 volume 0.39660E+01 ppm1 0.187 ppm2 0.376
ASSI (
(segid " " and resid "19 " and name "HA ")
)(
(segid " " and resid "19 " and name "HB ")
)
5.000 5.000 0.000 peak 2178 weight 0.10000E+01 volume 0.71100E+00 ppm1 4.141 ppm2 1.318
ASSI (
(segid " " and resid "19 " and name "HA ")
)(
(segid " " and resid "19 " and name "HD13")
OR
(segid " " and resid "19 " and name "HD12")
OR
(segid " " and resid "19 " and name "HD11")
)
5.000 5.000 0.000 peak 2173 weight 0.10000E+01 volume 0.44500E+00 ppm1 4.141 ppm2 0.247
ASSI (
(segid " " and resid "19 " and name "HA ")
)(
(segid " " and resid "19 " and name "HG11")
)
5.000 5.000 0.000 peak 2179 weight 0.10000E+01 volume 0.10540E+01 ppm1 4.139 ppm2 1.465
ASSI (
(segid " " and resid "19 " and name "HA ")
)(
(segid " " and resid "19 " and name "HG12")
)
5.000 5.000 0.000 peak 2174 weight 0.10000E+01 volume 0.82100E+00 ppm1 4.140 ppm2 0.539
ASSI (
(segid " " and resid "19 " and name "HA ")
)(
(segid " " and resid "19 " and name "HG23")
OR
(segid " " and resid "19 " and name "HG22")
OR
(segid " " and resid "19 " and name "HG21")
)
3.300 3.300 0.000 peak 2175 weight 0.10000E+01 volume 0.16540E+01 ppm1 4.141 ppm2 0.750
ASSI (
(segid " " and resid "19 " and name "HB ")
)(
(segid " " and resid "19 " and name "HG11")
)
5.000 5.000 0.000 peak 2189 weight 0.10000E+01 volume 0.12470E+01 ppm1 1.312 ppm2 1.469
ASSI (
(segid " " and resid "19 " and name "HB ")
)(
(segid " " and resid "19 " and name "HG12")
)
5.000 5.000 0.000 peak 2186 weight 0.10000E+01 volume 0.73800E+00 ppm1 1.312 ppm2 0.536
ASSI (
(segid " " and resid "19 " and name "HD13")
OR
(segid " " and resid "19 " and name "HD12")
OR
(segid " " and resid "19 " and name "HD11")
)(
(segid " " and resid "19 " and name "HB ")
)
2.700 2.700 0.000 peak 2249 weight 0.10000E+01 volume 0.32340E+01 ppm1 0.243 ppm2 1.319
ASSI (
(segid " " and resid "19 " and name "HD13")
OR
(segid " " and resid "19 " and name "HD12")
OR
(segid " " and resid "19 " and name "HD11")
)(
(segid " " and resid "19 " and name "HG11")
)
2.700 2.700 0.000 peak 2250 weight 0.10000E+01 volume 0.30140E+01 ppm1 0.242 ppm2 1.469
ASSI (
(segid " " and resid "19 " and name "HD13")
OR
(segid " " and resid "19 " and name "HD12")
OR
(segid " " and resid "19 " and name "HD11")
)(
(segid " " and resid "19 " and name "HG12")
)
2.700 2.700 0.000 peak 2244 weight 0.10000E+01 volume 0.36070E+01 ppm1 0.242 ppm2 0.534
ASSI (
(segid " " and resid "19 " and name "HD13")
OR
(segid " " and resid "19 " and name "HD12")
OR
(segid " " and resid "19 " and name "HD11")
)(
(segid " " and resid "19 " and name "HG23")
OR
(segid " " and resid "19 " and name "HG22")
OR
(segid " " and resid "19 " and name "HG21")
)
2.700 2.700 0.000 peak 2245 weight 0.10000E+01 volume 0.45540E+01 ppm1 0.242 ppm2 0.748
ASSI (
(segid " " and resid "19 " and name "HG12")
)(
(segid " " and resid "19 " and name "HG11")
)
2.700 2.700 0.000 peak 2219 weight 0.10000E+01 volume 0.40570E+01 ppm1 0.525 ppm2 1.465
ASSI (
(segid " " and resid "19 " and name "HG23")
OR
(segid " " and resid "19 " and name "HG22")
OR
(segid " " and resid "19 " and name "HG21")
)(
(segid " " and resid "19 " and name "HB ")
)
2.700 2.700 0.000 peak 2232 weight 0.10000E+01 volume 0.37340E+01 ppm1 0.745 ppm2 1.324
ASSI (
(segid " " and resid "19 " and name "HG23")
OR
(segid " " and resid "19 " and name "HG22")
OR
(segid " " and resid "19 " and name "HG21")
)(
(segid " " and resid "19 " and name "HG11")
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3.300 3.300 0.000 peak 2233 weight 0.10000E+01 volume 0.16450E+01 ppm1 0.744 ppm2 1.471
ASSI (
(segid " " and resid "19 " and name "HG23")
OR
(segid " " and resid "19 " and name "HG22")
OR
(segid " " and resid "19 " and name "HG21")
)(
(segid " " and resid "19 " and name "HG12")
)
3.300 3.300 0.000 peak 2227 weight 0.10000E+01 volume 0.15200E+01 ppm1 0.744 ppm2 0.535
ASSI (
(segid " " and resid "20 " and name "HA ")
)(
(segid " " and resid "20 " and name "HB1 ")
)
3.300 3.300 0.000 peak 2271 weight 0.10000E+01 volume 0.17750E+01 ppm1 4.118 ppm2 2.276
ASSI (
(segid " " and resid "20 " and name "HA ")
)(
(segid " " and resid "20 " and name "HD1 ")
)
6.000 6.000 0.000 peak 2274 weight 0.10000E+01 volume 0.22300E+00 ppm1 4.119 ppm2 3.602
ASSI (
(segid " " and resid "20 " and name "HA ")
)(
(segid " " and resid "20 " and name "HD2 ")
)
6.000 6.000 0.000 peak 2272 weight 0.10000E+01 volume 0.17800E+00 ppm1 4.119 ppm2 3.442
ASSI (
(segid " " and resid "20 " and name "HA ")
)(
(segid " " and resid "20 " and name "HG1 ")
)
5.000 5.000 0.000 peak 2270 weight 0.10000E+01 volume 0.75400E+00 ppm1 4.119 ppm2 1.971
ASSI (
(segid " " and resid "20 " and name "HB2 ")
)(
(segid " " and resid "20 " and name "HA ")
)
3.300 3.300 0.000 peak 2298 weight 0.10000E+01 volume 0.17100E+01 ppm1 1.762 ppm2 4.133
ASSI (
(segid " " and resid "20 " and name "HB2 ")
)(
(segid " " and resid "20 " and name "HB1 ")
)
2.700 2.700 0.000 peak 2294 weight 0.10000E+01 volume 0.50620E+01 ppm1 1.763 ppm2 2.282
ASSI (
(segid " " and resid "20 " and name "HB1 ")
)(
(segid " " and resid "20 " and name "HD1 ")
)
5.000 5.000 0.000 peak 2286 weight 0.10000E+01 volume 0.45900E+00 ppm1 2.269 ppm2 3.603
ASSI (
(segid " " and resid "20 " and name "HB2 ")
)(
(segid " " and resid "20 " and name "HD1 ")
)
5.000 5.000 0.000 peak 2297 weight 0.10000E+01 volume 0.13250E+01 ppm1 1.763 ppm2 3.613
ASSI (
(segid " " and resid "20 " and name "HB1 ")
)(
(segid " " and resid "20 " and name "HD2 ")
)
5.000 5.000 0.000 peak 2285 weight 0.10000E+01 volume 0.52300E+00 ppm1 2.268 ppm2 3.446
ASSI (
(segid " " and resid "20 " and name "HB2 ")
)(
(segid " " and resid "20 " and name "HD2 ")
)
5.000 5.000 0.000 peak 2296 weight 0.10000E+01 volume 0.82500E+00 ppm1 1.761 ppm2 3.448
ASSI (
(segid " " and resid "20 " and name "HB1 ")
)(
(segid " " and resid "20 " and name "HG1 ")
)
3.300 3.300 0.000 peak 2284 weight 0.10000E+01 volume 0.21350E+01 ppm1 2.272 ppm2 1.991
ASSI (
(segid " " and resid "20 " and name "HB2 ")
)(
(segid " " and resid "20 " and name "HG1 ")
)
2.700 2.700 0.000 peak 2293 weight 0.10000E+01 volume 0.37250E+01 ppm1 1.763 ppm2 1.982
ASSI (
(segid " " and resid "20 " and name "HB1 ")
)(
(segid " " and resid "20 " and name "HG2 ")
)
2.700 2.700 0.000 peak 2283 weight 0.10000E+01 volume 0.61060E+01 ppm1 2.270 ppm2 1.805
ASSI (
(segid " " and resid "20 " and name "HB2 ")
)(
(segid " " and resid "20 " and name "HG2 ")
)
2.700 2.700 0.000 peak 6978 weight 0.10000E+01 volume 0.92770E+01 ppm1 1.757 ppm2 1.811
ASSI (
(segid " " and resid "20 " and name "HD2 ")
)(
(segid " " and resid "20 " and name "HD1 ")
)
2.700 2.700 0.000 peak 2351 weight 0.10000E+01 volume 0.48390E+01 ppm1 3.439 ppm2 3.605
ASSI (
(segid " " and resid "20 " and name "HD1 ")
)(
(segid " " and resid "20 " and name "HG1 ")
)
5.000 5.000 0.000 peak 2332 weight 0.10000E+01 volume 0.14190E+01 ppm1 3.596 ppm2 1.984
ASSI (
(segid " " and resid "20 " and name "HD2 ")
)(
(segid " " and resid "20 " and name "HG1 ")
)
3.300 3.300 0.000 peak 2349 weight 0.10000E+01 volume 0.15200E+01 ppm1 3.436 ppm2 1.987
ASSI (
(segid " " and resid "20 " and name "HD1 ")
)(
(segid " " and resid "20 " and name "HG2 ")
)
3.300 3.300 0.000 peak 2331 weight 0.10000E+01 volume 0.17210E+01 ppm1 3.596 ppm2 1.808
ASSI (
(segid " " and resid "20 " and name "HD2 ")
)(
(segid " " and resid "20 " and name "HG2 ")
)
3.300 3.300 0.000 peak 2348 weight 0.10000E+01 volume 0.20850E+01 ppm1 3.438 ppm2 1.806
ASSI (
(segid " " and resid "20 " and name "HG2 ")
)(
(segid " " and resid "20 " and name "HG1 ")
)
2.700 2.700 0.000 peak 6995 weight 0.10000E+01 volume 0.54960E+01 ppm1 1.806 ppm2 1.983
ASSI (
(segid " " and resid "21 " and name "HA ")
)(
(segid " " and resid "21 " and name "HB ")
)
3.300 3.300 0.000 peak 2360 weight 0.10000E+01 volume 0.25330E+01 ppm1 3.674 ppm2 1.939
ASSI (
(segid " " and resid "21 " and name "HA ")
)(
(segid " " and resid "21 " and name "HG13")
OR
(segid " " and resid "21 " and name "HG12")
OR
(segid " " and resid "21 " and name "HG11")
)
3.300 3.300 0.000 peak 2356 weight 0.10000E+01 volume 0.15970E+01 ppm1 3.673 ppm2 0.807
ASSI (
(segid " " and resid "21 " and name "HA ")
)(
(segid " " and resid "21 " and name "HG23")
OR
(segid " " and resid "21 " and name "HG22")
OR
(segid " " and resid "21 " and name "HG21")
)
5.000 5.000 0.000 peak 2355 weight 0.10000E+01 volume 0.97400E+00 ppm1 3.673 ppm2 0.721
ASSI (
(segid " " and resid "21 " and name "HB ")
)(
(segid " " and resid "21 " and name "HG13")
OR
(segid " " and resid "21 " and name "HG12")
OR
(segid " " and resid "21 " and name "HG11")
)
3.300 3.300 0.000 peak 2370 weight 0.10000E+01 volume 0.15670E+01 ppm1 1.942 ppm2 0.817
ASSI (
(segid " " and resid "21 " and name "HG23")
OR
(segid " " and resid "21 " and name "HG22")
OR
(segid " " and resid "21 " and name "HG21")
)(
(segid " " and resid "21 " and name "HB ")
)
3.300 3.300 0.000 peak 2400 weight 0.10000E+01 volume 0.18750E+01 ppm1 0.716 ppm2 1.937
ASSI (
(segid " " and resid "23 " and name "HA ")
)(
(segid " " and resid "23 " and name "HB3 ")
OR
(segid " " and resid "23 " and name "HB2 ")
OR
(segid " " and resid "23 " and name "HB1 ")
)
2.700 2.700 0.000 peak 2419 weight 0.10000E+01 volume 0.46980E+01 ppm1 4.166 ppm2 1.346
ASSI (
(segid " " and resid "23 " and name "HA ")
)(
(segid " " and resid "23 " and name "HB2 ")
OR
(segid " " and resid "23 " and name "HB1 ")
)
3.300 3.300 0.000 peak 2434 weight 0.10000E+01 volume 0.28230E+01 ppm1 4.245 ppm2 1.710
ASSI (
(segid " " and resid "23 " and name "HB2 ")
OR
(segid " " and resid "23 " and name "HB1 ")
)(
(segid " " and resid "23 " and name "HD13")
OR
(segid " " and resid "23 " and name "HD12")
OR
(segid " " and resid "23 " and name "HD11")
)
2.700 2.700 0.000 peak 2476 weight 0.10000E+01 volume 0.34410E+01 ppm1 1.697 ppm2 0.881
ASSI (
(segid " " and resid "23 " and name "HB2 ")
OR
(segid " " and resid "23 " and name "HB1 ")
)(
(segid " " and resid "23 " and name "HD23")
OR
(segid " " and resid "23 " and name "HD22")
OR
(segid " " and resid "23 " and name "HD21")
)
2.700 2.700 0.000 peak 2475 weight 0.10000E+01 volume 0.32580E+01 ppm1 1.698 ppm2 0.821
ASSI (
(segid " " and resid "23 " and name "HB2 ")
OR
(segid " " and resid "23 " and name "HB1 ")
)(
(segid " " and resid "23 " and name "HG ")
)
2.700 2.700 0.000 peak 8555 weight 0.10000E+01 volume 0.52700E+01 ppm1 1.706 ppm2 1.627
ASSI (
(segid " " and resid "23 " and name "HD13")
OR
(segid " " and resid "23 " and name "HD12")
OR
(segid " " and resid "23 " and name "HD11")
)(
(segid " " and resid "23 " and name "HA ")
)
5.000 5.000 0.000 peak 2459 weight 0.10000E+01 volume 0.76800E+00 ppm1 0.873 ppm2 4.252
ASSI (
(segid " " and resid "23 " and name "HD13")
OR
(segid " " and resid "23 " and name "HD12")
OR
(segid " " and resid "23 " and name "HD11")
)(
(segid " " and resid "23 " and name "HG ")
)
2.700 2.700 0.000 peak 3341 weight 0.10000E+01 volume 0.32810E+01 ppm1 0.874 ppm2 1.622
ASSI (
(segid " " and resid "23 " and name "HD23")
OR
(segid " " and resid "23 " and name "HD22")
OR
(segid " " and resid "23 " and name "HD21")
)(
(segid " " and resid "23 " and name "HA ")
)
2.700 2.700 0.000 peak 2467 weight 0.10000E+01 volume 0.33320E+01 ppm1 0.816 ppm2 4.251
ASSI (
(segid " " and resid "23 " and name "HG ")
)(
(segid " " and resid "23 " and name "HA ")
)
5.000 5.000 0.000 peak 2445 weight 0.10000E+01 volume 0.82800E+00 ppm1 1.614 ppm2 4.251
ASSI (
(segid " " and resid "23 " and name "HG ")
)(
(segid " " and resid "23 " and name "HD23")
OR
(segid " " and resid "23 " and name "HD22")
OR
(segid " " and resid "23 " and name "HD21")
)
2.700 2.700 0.000 peak 2441 weight 0.10000E+01 volume 0.30800E+01 ppm1 1.616 ppm2 0.820
ASSI (
(segid " " and resid "24 " and name "HB1 ")
)(
(segid " " and resid "24 " and name "HB2 ")
)
2.700 2.700 0.000 peak 2492 weight 0.10000E+01 volume 0.30680E+01 ppm1 2.162 ppm2 1.294
ASSI (
(segid " " and resid "24 " and name "HB1 ")
)(
(segid " " and resid "24 " and name "HD23")
OR
(segid " " and resid "24 " and name "HD22")
OR
(segid " " and resid "24 " and name "HD21")
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3.300 3.300 0.000 peak 2490 weight 0.10000E+01 volume 0.22230E+01 ppm1 2.162 ppm2 0.801
ASSI (
(segid " " and resid "24 " and name "HB2 ")
)(
(segid " " and resid "24 " and name "HD23")
OR
(segid " " and resid "24 " and name "HD22")
OR
(segid " " and resid "24 " and name "HD21")
)
3.300 3.300 0.000 peak 2499 weight 0.10000E+01 volume 0.24510E+01 ppm1 1.287 ppm2 0.796
ASSI (
(segid " " and resid "24 " and name "HB1 ")
)(
(segid " " and resid "24 " and name "HG ")
)
5.000 5.000 0.000 peak 2493 weight 0.10000E+01 volume 0.74600E+00 ppm1 2.164 ppm2 1.914
ASSI (
(segid " " and resid "24 " and name "HB2 ")
)(
(segid " " and resid "24 " and name "HG ")
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5.000 5.000 0.000 peak 2502 weight 0.10000E+01 volume 0.69300E+00 ppm1 1.281 ppm2 1.916
ASSI (
(segid " " and resid "24 " and name "HD13")
OR
(segid " " and resid "24 " and name "HD12")
OR
(segid " " and resid "24 " and name "HD11")
)(
(segid " " and resid "24 " and name "HA ")
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6.000 6.000 0.000 peak 2528 weight 0.10000E+01 volume 0.27400E+00 ppm1 0.991 ppm2 4.692
ASSI (
(segid " " and resid "24 " and name "HD13")
OR
(segid " " and resid "24 " and name "HD12")
OR
(segid " " and resid "24 " and name "HD11")
)(
(segid " " and resid "24 " and name "HB1 ")
)
3.300 3.300 0.000 peak 2523 weight 0.10000E+01 volume 0.15420E+01 ppm1 0.992 ppm2 2.168
ASSI (
(segid " " and resid "24 " and name "HD13")
OR
(segid " " and resid "24 " and name "HD12")
OR
(segid " " and resid "24 " and name "HD11")
)(
(segid " " and resid "24 " and name "HB2 ")
)
3.300 3.300 0.000 peak 2520 weight 0.10000E+01 volume 0.19670E+01 ppm1 0.991 ppm2 1.286
ASSI (
(segid " " and resid "24 " and name "HD13")
OR
(segid " " and resid "24 " and name "HD12")
OR
(segid " " and resid "24 " and name "HD11")
)(
(segid " " and resid "24 " and name "HD23")
OR
(segid " " and resid "24 " and name "HD22")
OR
(segid " " and resid "24 " and name "HD21")
)
2.700 2.700 0.000 peak 2518 weight 0.10000E+01 volume 0.67650E+01 ppm1 0.995 ppm2 0.801
ASSI (
(segid " " and resid "24 " and name "HD13")
OR
(segid " " and resid "24 " and name "HD12")
OR
(segid " " and resid "24 " and name "HD11")
)(
(segid " " and resid "24 " and name "HG ")
)
3.300 3.300 0.000 peak 2522 weight 0.10000E+01 volume 0.22640E+01 ppm1 0.990 ppm2 1.920
ASSI (
(segid " " and resid "24 " and name "HD23")
OR
(segid " " and resid "24 " and name "HD22")
OR
(segid " " and resid "24 " and name "HD21")
)(
(segid " " and resid "24 " and name "HA ")
)
3.300 3.300 0.000 peak 2549 weight 0.10000E+01 volume 0.15210E+01 ppm1 0.793 ppm2 4.687
ASSI (
(segid " " and resid "24 " and name "HD23")
OR
(segid " " and resid "24 " and name "HD22")
OR
(segid " " and resid "24 " and name "HD21")
)(
(segid " " and resid "24 " and name "HG ")
)
3.300 3.300 0.000 peak 2545 weight 0.10000E+01 volume 0.16820E+01 ppm1 0.792 ppm2 1.918
ASSI (
(segid " " and resid "24 " and name "HG ")
)(
(segid " " and resid "24 " and name "HA ")
)
6.000 6.000 0.000 peak 2515 weight 0.10000E+01 volume 0.20200E+00 ppm1 1.921 ppm2 4.690
ASSI (
(segid " " and resid "25 " and name "HB ")
)(
(segid " " and resid "25 " and name "HA ")
)
3.300 3.300 0.000 peak 2570 weight 0.10000E+01 volume 0.17280E+01 ppm1 1.768 ppm2 4.700
ASSI (
(segid " " and resid "25 " and name "HB ")
)(
(segid " " and resid "25 " and name "HD13")
OR
(segid " " and resid "25 " and name "HD12")
OR
(segid " " and resid "25 " and name "HD11")
)
2.700 2.700 0.000 peak 2567 weight 0.10000E+01 volume 0.45150E+01 ppm1 1.767 ppm2 0.700
ASSI (
(segid " " and resid "25 " and name "HB ")
)(
(segid " " and resid "25 " and name "HG11")
)
5.000 5.000 0.000 peak 2568 weight 0.10000E+01 volume 0.10570E+01 ppm1 1.767 ppm2 1.074
ASSI (
(segid " " and resid "25 " and name "HB ")
)(
(segid " " and resid "25 " and name "HG12")
)
5.000 5.000 0.000 peak 2564 weight 0.10000E+01 volume 0.91600E+00 ppm1 1.767 ppm2 0.619
ASSI (
(segid " " and resid "25 " and name "HB ")
)(
(segid " " and resid "25 " and name "HG23")
OR
(segid " " and resid "25 " and name "HG22")
OR
(segid " " and resid "25 " and name "HG21")
)
2.700 2.700 0.000 peak 2566 weight 0.10000E+01 volume 0.47420E+01 ppm1 1.767 ppm2 0.731
ASSI (
(segid " " and resid "25 " and name "HD13")
OR
(segid " " and resid "25 " and name "HD12")
OR
(segid " " and resid "25 " and name "HD11")
)(
(segid " " and resid "25 " and name "HA ")
)
5.000 5.000 0.000 peak 2634 weight 0.10000E+01 volume 0.66700E+00 ppm1 0.699 ppm2 4.700
ASSI (
(segid " " and resid "25 " and name "HD13")
OR
(segid " " and resid "25 " and name "HD12")
OR
(segid " " and resid "25 " and name "HD11")
)(
(segid " " and resid "25 " and name "HG11")
)
2.700 2.700 0.000 peak 2621 weight 0.10000E+01 volume 0.36830E+01 ppm1 0.699 ppm2 1.075
ASSI (
(segid " " and resid "25 " and name "HD13")
OR
(segid " " and resid "25 " and name "HD12")
OR
(segid " " and resid "25 " and name "HD11")
)(
(segid " " and resid "25 " and name "HG12")
)
2.700 2.700 0.000 peak 2618 weight 0.10000E+01 volume 0.67790E+01 ppm1 0.700 ppm2 0.611
ASSI (
(segid " " and resid "25 " and name "HG12")
)(
(segid " " and resid "25 " and name "HG11")
)
3.300 3.300 0.000 peak 2591 weight 0.10000E+01 volume 0.23190E+01 ppm1 0.617 ppm2 1.074
ASSI (
(segid " " and resid "25 " and name "HG11")
)(
(segid " " and resid "25 " and name "HG23")
OR
(segid " " and resid "25 " and name "HG22")
OR
(segid " " and resid "25 " and name "HG21")
)
3.300 3.300 0.000 peak 2575 weight 0.10000E+01 volume 0.25490E+01 ppm1 1.072 ppm2 0.731
ASSI (
(segid " " and resid "25 " and name "HG12")
)(
(segid " " and resid "25 " and name "HG23")
OR
(segid " " and resid "25 " and name "HG22")
OR
(segid " " and resid "25 " and name "HG21")
)
2.700 2.700 0.000 peak 2589 weight 0.10000E+01 volume 0.30890E+01 ppm1 0.614 ppm2 0.730
ASSI (
(segid " " and resid "25 " and name "HG23")
OR
(segid " " and resid "25 " and name "HG22")
OR
(segid " " and resid "25 " and name "HG21")
)(
(segid " " and resid "25 " and name "HA ")
)
3.300 3.300 0.000 peak 3063 weight 0.10000E+01 volume 0.26230E+01 ppm1 0.721 ppm2 4.690
ASSI (
(segid " " and resid "26 " and name "HA ")
)(
(segid " " and resid "26 " and name "HB1 ")
)
5.000 5.000 0.000 peak 2650 weight 0.10000E+01 volume 0.14530E+01 ppm1 4.993 ppm2 3.353
ASSI (
(segid " " and resid "26 " and name "HA ")
)(
(segid " " and resid "26 " and name "HB2 ")
)
5.000 5.000 0.000 peak 2649 weight 0.10000E+01 volume 0.11130E+01 ppm1 4.999 ppm2 3.136
ASSI (
(segid " " and resid "26 " and name "HB2 ")
)(
(segid " " and resid "26 " and name "HB1 ")
)
2.700 2.700 0.000 peak 2680 weight 0.10000E+01 volume 0.45800E+01 ppm1 3.135 ppm2 3.352
ASSI (
(segid " " and resid "26 " and name "HB1 ")
)(
(segid " " and resid "26 " and name "HD2 ")
)
6.000 6.000 0.000 peak 2667 weight 0.10000E+01 volume 0.27400E+00 ppm1 3.351 ppm2 7.303
ASSI (
(segid " " and resid "26 " and name "HB2 ")
)(
(segid " " and resid "26 " and name "HD2 ")
)
6.000 6.000 0.000 peak 2684 weight 0.10000E+01 volume 0.28500E+00 ppm1 3.136 ppm2 7.306
ASSI (
(segid " " and resid "26 " and name "HB1 ")
)(
(segid " " and resid "26 " and name "HE1 ")
)
6.000 6.000 0.000 peak 2670 weight 0.10000E+01 volume 0.13600E+00 ppm1 3.346 ppm2 8.544
ASSI (
(segid " " and resid "26 " and name "HB2 ")
)(
(segid " " and resid "26 " and name "HE1 ")
)
6.000 6.000 0.000 peak 2687 weight 0.10000E+01 volume 0.16700E+00 ppm1 3.138 ppm2 8.541
ASSI (
(segid " " and resid "26 " and name "HD2 ")
)(
(segid " " and resid "26 " and name "HA ")
)
6.000 6.000 0.000 peak 5843 weight 0.10000E+01 volume 0.12300E+00 ppm1 7.301 ppm2 5.003
ASSI (
(segid " " and resid "27 " and name "HA ")
)(
(segid " " and resid "27 " and name "HB1 ")
)
5.000 5.000 0.000 peak 2695 weight 0.10000E+01 volume 0.12260E+01 ppm1 5.901 ppm2 2.559
ASSI (
(segid " " and resid "27 " and name "HA ")
)(
(segid " " and resid "27 " and name "HB2 ")
)
5.000 5.000 0.000 peak 2696 weight 0.10000E+01 volume 0.12660E+01 ppm1 5.902 ppm2 2.826
ASSI (
(segid " " and resid "27 " and name "HA ")
)(
(segid " " and resid "27 " and name "HD2 ")
OR
(segid " " and resid "27 " and name "HD1 ")
)
5.000 5.000 0.000 peak 2700 weight 0.10000E+01 volume 0.45000E+00 ppm1 5.900 ppm2 6.711
ASSI (
(segid " " and resid "27 " and name "HA ")
)(
(segid " " and resid "27 " and name "HE2 ")
OR
(segid " " and resid "27 " and name "HE1 ")
)
6.000 6.000 0.000 peak 2701 weight 0.10000E+01 volume 0.79000E-01 ppm1 5.901 ppm2 6.817
ASSI (
(segid " " and resid "27 " and name "HB1 ")
)(
(segid " " and resid "27 " and name "HB2 ")
)
3.300 3.300 0.000 peak 2720 weight 0.10000E+01 volume 0.21650E+01 ppm1 2.555 ppm2 2.827
ASSI (
(segid " " and resid "27 " and name "HB1 ")
)(
(segid " " and resid "27 " and name "HD2 ")
OR
(segid " " and resid "27 " and name "HD1 ")
)
5.000 5.000 0.000 peak 2724 weight 0.10000E+01 volume 0.99400E+00 ppm1 2.556 ppm2 6.708
ASSI (
(segid " " and resid "27 " and name "HB2 ")
)(
(segid " " and resid "27 " and name "HD2 ")
OR
(segid " " and resid "27 " and name "HD1 ")
)
5.000 5.000 0.000 peak 2711 weight 0.10000E+01 volume 0.88000E+00 ppm1 2.822 ppm2 6.709
ASSI (
(segid " " and resid "27 " and name "HB1 ")
)(
(segid " " and resid "27 " and name "HE2 ")
OR
(segid " " and resid "27 " and name "HE1 ")
)
6.000 6.000 0.000 peak 2725 weight 0.10000E+01 volume 0.19000E+00 ppm1 2.555 ppm2 6.815
ASSI (
(segid " " and resid "27 " and name "HB2 ")
)(
(segid " " and resid "27 " and name "HE2 ")
OR
(segid " " and resid "27 " and name "HE1 ")
)
6.000 6.000 0.000 peak 2712 weight 0.10000E+01 volume 0.17900E+00 ppm1 2.823 ppm2 6.813
ASSI (
(segid " " and resid "27 " and name "HD2 ")
OR
(segid " " and resid "27 " and name "HD1 ")
)(
(segid " " and resid "27 " and name "HE2 ")
OR
(segid " " and resid "27 " and name "HE1 ")
)
2.700 2.700 0.000 peak 5663 weight 0.10000E+01 volume 0.38910E+01 ppm1 6.703 ppm2 6.821
ASSI (
(segid " " and resid "28 " and name "HA ")
)(
(segid " " and resid "28 " and name "HB1 ")
)
3.300 3.300 0.000 peak 4444 weight 0.10000E+01 volume 0.15820E+01 ppm1 4.472 ppm2 2.005
ASSI (
(segid " " and resid "28 " and name "HA ")
)(
(segid " " and resid "28 " and name "HG1 ")
)
5.000 5.000 0.000 peak 2652 weight 0.10000E+01 volume 0.36000E+00 ppm1 4.472 ppm2 2.294
ASSI (
(segid " " and resid "28 " and name "HA ")
)(
(segid " " and resid "28 " and name "HG2 ")
)
3.300 3.300 0.000 peak 2656 weight 0.10000E+01 volume 0.17420E+01 ppm1 4.472 ppm2 2.150
ASSI (
(segid " " and resid "28 " and name "HB2 ")
OR
(segid " " and resid "28 " and name "HB1 ")
)(
(segid " " and resid "28 " and name "HG1 ")
)
3.300 3.300 0.000 peak 2752 weight 0.10000E+01 volume 0.27950E+01 ppm1 2.005 ppm2 2.294
ASSI (
(segid " " and resid "28 " and name "HG2 ")
)(
(segid " " and resid "28 " and name "HB2 ")
OR
(segid " " and resid "28 " and name "HB1 ")
)
2.700 2.700 0.000 peak 2742 weight 0.10000E+01 volume 0.51910E+01 ppm1 2.149 ppm2 2.004
ASSI (
(segid " " and resid "28 " and name "HG2 ")
)(
(segid " " and resid "28 " and name "HG1 ")
)
2.700 2.700 0.000 peak 2743 weight 0.10000E+01 volume 0.59530E+01 ppm1 2.148 ppm2 2.294
ASSI (
(segid " " and resid "29 " and name "HA ")
)(
(segid " " and resid "29 " and name "HB1 ")
)
5.000 5.000 0.000 peak 4449 weight 0.10000E+01 volume 0.12050E+01 ppm1 4.506 ppm2 2.178
ASSI (
(segid " " and resid "29 " and name "HA ")
)(
(segid " " and resid "29 " and name "HB2 ")
)
5.000 5.000 0.000 peak 4451 weight 0.10000E+01 volume 0.11910E+01 ppm1 4.508 ppm2 1.997
ASSI (
(segid " " and resid "29 " and name "HA ")
)(
(segid " " and resid "29 " and name "HG2 ")
OR
(segid " " and resid "29 " and name "HG1 ")
)
5.000 5.000 0.000 peak 4450 weight 0.10000E+01 volume 0.77400E+00 ppm1 4.508 ppm2 2.472
ASSI (
(segid " " and resid "29 " and name "HB1 ")
)(
(segid " " and resid "29 " and name "HB2 ")
)
2.700 2.700 0.000 peak 2759 weight 0.10000E+01 volume 0.60910E+01 ppm1 2.172 ppm2 1.992
ASSI (
(segid " " and resid "29 " and name "HB1 ")
)(
(segid " " and resid "29 " and name "HG2 ")
OR
(segid " " and resid "29 " and name "HG1 ")
)
3.300 3.300 0.000 peak 2760 weight 0.10000E+01 volume 0.18370E+01 ppm1 2.164 ppm2 2.470
ASSI (
(segid " " and resid "29 " and name "HB2 ")
)(
(segid " " and resid "29 " and name "HG2 ")
OR
(segid " " and resid "29 " and name "HG1 ")
)
3.300 3.300 0.000 peak 2765 weight 0.10000E+01 volume 0.18190E+01 ppm1 1.992 ppm2 2.468
ASSI (
(segid " " and resid "30 " and name "HB1 ")
)(
(segid " " and resid "30 " and name "HA ")
)
5.000 5.000 0.000 peak 2785 weight 0.10000E+01 volume 0.94500E+00 ppm1 2.822 ppm2 4.745
ASSI (
(segid " " and resid "30 " and name "HB2 ")
)(
(segid " " and resid "30 " and name "HA ")
)
5.000 5.000 0.000 peak 2796 weight 0.10000E+01 volume 0.72900E+00 ppm1 2.709 ppm2 4.745
ASSI (
(segid " " and resid "31 " and name "HA ")
)(
(segid " " and resid "31 " and name "HG2 ")
OR
(segid " " and resid "31 " and name "HG1 ")
)
3.300 3.300 0.000 peak 2813 weight 0.10000E+01 volume 0.23110E+01 ppm1 4.242 ppm2 2.458
ASSI (
(segid " " and resid "31 " and name "HB1 ")
)(
(segid " " and resid "31 " and name "HA ")
)
5.000 5.000 0.000 peak 2824 weight 0.10000E+01 volume 0.11980E+01 ppm1 2.189 ppm2 4.239
ASSI (
(segid " " and resid "31 " and name "HB2 ")
)(
(segid " " and resid "31 " and name "HA ")
)
5.000 5.000 0.000 peak 2836 weight 0.10000E+01 volume 0.11570E+01 ppm1 1.974 ppm2 4.244
ASSI (
(segid " " and resid "31 " and name "HB2 ")
)(
(segid " " and resid "31 " and name "HB1 ")
)
2.700 2.700 0.000 peak 2831 weight 0.10000E+01 volume 0.57720E+01 ppm1 1.976 ppm2 2.202
ASSI (
(segid " " and resid "31 " and name "HG2 ")
OR
(segid " " and resid "31 " and name "HG1 ")
)(
(segid " " and resid "31 " and name "HB1 ")
)
2.700 2.700 0.000 peak 2841 weight 0.10000E+01 volume 0.35550E+01 ppm1 2.451 ppm2 2.199
ASSI (
(segid " " and resid "31 " and name "HG2 ")
OR
(segid " " and resid "31 " and name "HG1 ")
)(
(segid " " and resid "31 " and name "HB2 ")
)
3.300 3.300 0.000 peak 2840 weight 0.10000E+01 volume 0.22050E+01 ppm1 2.451 ppm2 1.985
ASSI (
(segid " " and resid "32 " and name "HA ")
)(
(segid " " and resid "32 " and name "HB3 ")
OR
(segid " " and resid "32 " and name "HB2 ")
OR
(segid " " and resid "32 " and name "HB1 ")
)
2.700 2.700 0.000 peak 2852 weight 0.10000E+01 volume 0.34960E+01 ppm1 4.101 ppm2 1.415
ASSI (
(segid " " and resid "33 " and name "HB1 ")
)(
(segid " " and resid "33 " and name "HA ")
)
3.300 3.300 0.000 peak 2872 weight 0.10000E+01 volume 0.21440E+01 ppm1 3.981 ppm2 4.357
ASSI (
(segid " " and resid "33 " and name "HB2 ")
)(
(segid " " and resid "33 " and name "HA ")
)
3.300 3.300 0.000 peak 2884 weight 0.10000E+01 volume 0.23190E+01 ppm1 3.899 ppm2 4.356
ASSI (
(segid " " and resid "33 " and name "HB2 ")
)(
(segid " " and resid "33 " and name "HB1 ")
)
2.700 2.700 0.000 peak 2882 weight 0.10000E+01 volume 0.10509E+02 ppm1 3.900 ppm2 3.986
ASSI (
(segid " " and resid "34 " and name "HA ")
)(
(segid " " and resid "34 " and name "HB1 ")
)
5.000 5.000 0.000 peak 2891 weight 0.10000E+01 volume 0.13690E+01 ppm1 5.036 ppm2 3.821
ASSI (
(segid " " and resid "34 " and name "HA ")
)(
(segid " " and resid "34 " and name "HB2 ")
)
5.000 5.000 0.000 peak 7312 weight 0.10000E+01 volume 0.13860E+01 ppm1 5.031 ppm2 2.996
ASSI (
(segid " " and resid "34 " and name "HB2 ")
)(
(segid " " and resid "34 " and name "HB1 ")
)
2.700 2.700 0.000 peak 2913 weight 0.10000E+01 volume 0.35330E+01 ppm1 2.985 ppm2 3.819
ASSI (
(segid " " and resid "35 " and name "HA2 ")
)(
(segid " " and resid "35 " and name "HA1 ")
)
2.700 2.700 0.000 peak 2933 weight 0.10000E+01 volume 0.36440E+01 ppm1 3.657 ppm2 4.286
ASSI (
(segid " " and resid "36 " and name "HA ")
)(
(segid " " and resid "36 " and name "HB2 ")
)
5.000 5.000 0.000 peak 4517 weight 0.10000E+01 volume 0.10440E+01 ppm1 4.047 ppm2 1.354
ASSI (
(segid " " and resid "36 " and name "HA ")
)(
(segid " " and resid "36 " and name "HE2 ")
OR
(segid " " and resid "36 " and name "HE1 ")
)
6.000 6.000 0.000 peak 2937 weight 0.10000E+01 volume 0.91000E-01 ppm1 4.044 ppm2 3.005
ASSI (
(segid " " and resid "36 " and name "HA ")
)(
(segid " " and resid "36 " and name "HG1 ")
)
5.000 5.000 0.000 peak 4518 weight 0.10000E+01 volume 0.83000E+00 ppm1 4.046 ppm2 1.467
ASSI (
(segid " " and resid "36 " and name "HA ")
)(
(segid " " and resid "36 " and name "HG2 ")
)
5.000 5.000 0.000 peak 4520 weight 0.10000E+01 volume 0.13840E+01 ppm1 4.046 ppm2 1.419
ASSI (
(segid " " and resid "36 " and name "HB1 ")
)(
(segid " " and resid "36 " and name "HA ")
)
5.000 5.000 0.000 peak 2945 weight 0.10000E+01 volume 0.10720E+01 ppm1 1.670 ppm2 4.057
ASSI (
(segid " " and resid "36 " and name "HB2 ")
)(
(segid " " and resid "36 " and name "HB1 ")
)
2.700 2.700 0.000 peak 2948 weight 0.10000E+01 volume 0.35540E+01 ppm1 1.344 ppm2 1.670
ASSI (
(segid " " and resid "36 " and name "HB1 ")
)(
(segid " " and resid "36 " and name "HE2 ")
OR
(segid " " and resid "36 " and name "HE1 ")
)
6.000 6.000 0.000 peak 2944 weight 0.10000E+01 volume 0.24500E+00 ppm1 1.670 ppm2 3.007
ASSI (
(segid " " and resid "36 " and name "HB2 ")
)(
(segid " " and resid "36 " and name "HE2 ")
OR
(segid " " and resid "36 " and name "HE1 ")
)
6.000 6.000 0.000 peak 2953 weight 0.10000E+01 volume 0.25700E+00 ppm1 1.348 ppm2 3.013
ASSI (
(segid " " and resid "36 " and name "HB1 ")
)(
(segid " " and resid "36 " and name "HG1 ")
)
3.300 3.300 0.000 peak 2940 weight 0.10000E+01 volume 0.20180E+01 ppm1 1.670 ppm2 1.471
ASSI (
(segid " " and resid "36 " and name "HB2 ")
)(
(segid " " and resid "36 " and name "HG1 ")
)
3.300 3.300 0.000 peak 2949 weight 0.10000E+01 volume 0.19270E+01 ppm1 1.344 ppm2 1.470
ASSI (
(segid " " and resid "36 " and name "HB1 ")
)(
(segid " " and resid "36 " and name "HG2 ")
)
2.700 2.700 0.000 peak 2941 weight 0.10000E+01 volume 0.33350E+01 ppm1 1.670 ppm2 1.422
ASSI (
(segid " " and resid "36 " and name "HB2 ")
)(
(segid " " and resid "36 " and name "HG2 ")
)
2.700 2.700 0.000 peak 2950 weight 0.10000E+01 volume 0.31460E+01 ppm1 1.345 ppm2 1.421
ASSI (
(segid " " and resid "36 " and name "HD2 ")
OR
(segid " " and resid "36 " and name "HD1 ")
)(
(segid " " and resid "36 " and name "HA ")
)
6.000 6.000 0.000 peak 2971 weight 0.10000E+01 volume 0.26900E+00 ppm1 1.572 ppm2 4.054
ASSI (
(segid " " and resid "36 " and name "HD2 ")
OR
(segid " " and resid "36 " and name "HD1 ")
)(
(segid " " and resid "36 " and name "HE2 ")
OR
(segid " " and resid "36 " and name "HE1 ")
)
5.000 5.000 0.000 peak 2970 weight 0.10000E+01 volume 0.94600E+00 ppm1 1.571 ppm2 2.974
ASSI (
(segid " " and resid "36 " and name "HG1 ")
)(
(segid " " and resid "36 " and name "HE2 ")
OR
(segid " " and resid "36 " and name "HE1 ")
)
5.000 5.000 0.000 peak 2959 weight 0.10000E+01 volume 0.41900E+00 ppm1 1.468 ppm2 2.994
ASSI (
(segid " " and resid "36 " and name "HG2 ")
)(
(segid " " and resid "36 " and name "HE2 ")
OR
(segid " " and resid "36 " and name "HE1 ")
)
5.000 5.000 0.000 peak 2965 weight 0.10000E+01 volume 0.44500E+00 ppm1 1.417 ppm2 2.998
ASSI (
(segid " " and resid "37 " and name "HA ")
)(
(segid " " and resid "37 " and name "HB2 ")
OR
(segid " " and resid "37 " and name "HB1 ")
)
3.300 3.300 0.000 peak 2978 weight 0.10000E+01 volume 0.23100E+01 ppm1 4.179 ppm2 1.717
ASSI (
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)(
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OR
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ASSI (
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OR
(segid " " and resid "37 " and name "HB1 ")
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(segid " " and resid "37 " and name "HD2 ")
OR
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ASSI (
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OR
(segid " " and resid "37 " and name "HB1 ")
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ASSI (
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OR
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ASSI (
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OR
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3.300 3.300 0.000 peak 4456 weight 0.10000E+01 volume 0.18270E+01 ppm1 4.627 ppm2 1.374
ASSI (
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ASSI (
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ASSI (
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OR
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ASSI (
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(segid " " and resid "39 " and name "HD13")
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OR
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ASSI (
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ASSI (
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ASSI (
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OR
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OR
(segid " " and resid "39 " and name "HD11")
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ASSI (
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OR
(segid " " and resid "39 " and name "HD11")
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(segid " " and resid "39 " and name "HG12")
OR
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ASSI (
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(segid " " and resid "39 " and name "HG11")
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OR
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ASSI (
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ASSI (
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OR
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ASSI (
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ASSI (
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(segid " " and resid "40 " and name "HD13")
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OR
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ASSI (
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ASSI (
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5.000 5.000 0.000 peak 3118 weight 0.10000E+01 volume 0.11390E+01 ppm1 1.974 ppm2 1.240
ASSI (
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OR
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OR
(segid " " and resid "40 " and name "HD11")
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ASSI (
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(segid " " and resid "40 " and name "HD11")
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ASSI (
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ASSI (
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(segid " " and resid "40 " and name "HD13")
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OR
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ASSI (
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ASSI (
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(segid " " and resid "40 " and name "HB ")
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ASSI (
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ASSI (
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ASSI (
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5.000 5.000 0.000 peak 4478 weight 0.10000E+01 volume 0.72100E+00 ppm1 4.971 ppm2 1.495
ASSI (
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ASSI (
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(segid " " and resid "41 " and name "HD13")
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OR
(segid " " and resid "41 " and name "HD11")
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ASSI (
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3.300 3.300 0.000 peak 3213 weight 0.10000E+01 volume 0.18650E+01 ppm1 1.826 ppm2 1.491
ASSI (
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(segid " " and resid "41 " and name "HD13")
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(segid " " and resid "41 " and name "HD12")
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(segid " " and resid "41 " and name "HD11")
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3.300 3.300 0.000 peak 3223 weight 0.10000E+01 volume 0.15480E+01 ppm1 1.480 ppm2 0.848
ASSI (
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(segid " " and resid "41 " and name "HD13")
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OR
(segid " " and resid "41 " and name "HD11")
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5.000 5.000 0.000 peak 3210 weight 0.10000E+01 volume 0.14460E+01 ppm1 1.826 ppm2 0.851
ASSI (
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5.000 5.000 0.000 peak 7521 weight 0.10000E+01 volume 0.11400E+01 ppm1 1.480 ppm2 1.661
ASSI (
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5.000 5.000 0.000 peak 3214 weight 0.10000E+01 volume 0.83400E+00 ppm1 1.825 ppm2 1.660
ASSI (
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OR
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(segid " " and resid "41 " and name "HD11")
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(segid " " and resid "41 " and name "HG ")
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ASSI (
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(segid " " and resid "41 " and name "HD21")
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ASSI (
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(segid " " and resid "41 " and name "HD21")
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ASSI (
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OR
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OR
(segid " " and resid "41 " and name "HD21")
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2.700 2.700 0.000 peak 7558 weight 0.10000E+01 volume 0.51860E+01 ppm1 0.749 ppm2 1.665
ASSI (
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5.000 5.000 0.000 peak 3239 weight 0.10000E+01 volume 0.39000E+00 ppm1 1.661 ppm2 4.973
ASSI (
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5.000 5.000 0.000 peak 3276 weight 0.10000E+01 volume 0.73300E+00 ppm1 5.625 ppm2 1.958
ASSI (
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5.000 5.000 0.000 peak 3275 weight 0.10000E+01 volume 0.94600E+00 ppm1 5.626 ppm2 1.781
ASSI (
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5.000 5.000 0.000 peak 3278 weight 0.10000E+01 volume 0.56500E+00 ppm1 5.625 ppm2 2.728
ASSI (
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5.000 5.000 0.000 peak 3277 weight 0.10000E+01 volume 0.82300E+00 ppm1 5.625 ppm2 2.097
ASSI (
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5.000 5.000 0.000 peak 3315 weight 0.10000E+01 volume 0.67800E+00 ppm1 2.720 ppm2 1.969
ASSI (
(segid " " and resid "42 " and name "HG2 ")
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5.000 5.000 0.000 peak 3328 weight 0.10000E+01 volume 0.75700E+00 ppm1 2.094 ppm2 1.968
ASSI (
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5.000 5.000 0.000 peak 3314 weight 0.10000E+01 volume 0.66000E+00 ppm1 2.720 ppm2 1.780
ASSI (
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5.000 5.000 0.000 peak 3327 weight 0.10000E+01 volume 0.65900E+00 ppm1 2.094 ppm2 1.785
ASSI (
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3.300 3.300 0.000 peak 3329 weight 0.10000E+01 volume 0.18220E+01 ppm1 2.094 ppm2 2.730
ASSI (
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5.000 5.000 0.000 peak 3346 weight 0.10000E+01 volume 0.12650E+01 ppm1 5.442 ppm2 4.865
ASSI (
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(segid " " and resid "43 " and name "HG23")
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(segid " " and resid "43 " and name "HG22")
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5.000 5.000 0.000 peak 3339 weight 0.10000E+01 volume 0.14620E+01 ppm1 5.445 ppm2 1.353
ASSI (
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OR
(segid " " and resid "43 " and name "HG22")
OR
(segid " " and resid "43 " and name "HG21")
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3.300 3.300 0.000 peak 3371 weight 0.10000E+01 volume 0.18680E+01 ppm1 1.351 ppm2 4.863
ASSI (
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(segid " " and resid "44 " and name "HB1 ")
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ASSI (
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(segid " " and resid "44 " and name "HG1 ")
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ASSI (
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OR
(segid " " and resid "44 " and name "HB1 ")
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(segid " " and resid "44 " and name "HD2 ")
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5.000 5.000 0.000 peak 3408 weight 0.10000E+01 volume 0.12890E+01 ppm1 1.781 ppm2 3.190
ASSI (
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OR
(segid " " and resid "44 " and name "HB1 ")
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(segid " " and resid "44 " and name "HG2 ")
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(segid " " and resid "44 " and name "HG1 ")
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2.700 2.700 0.000 peak 3407 weight 0.10000E+01 volume 0.43240E+01 ppm1 1.782 ppm2 1.576
ASSI (
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(segid " " and resid "44 " and name "HD1 ")
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ASSI (
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(segid " " and resid "44 " and name "HD2 ")
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ASSI (
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3.300 3.300 0.000 peak 3430 weight 0.10000E+01 volume 0.15270E+01 ppm1 2.308 ppm2 4.272
ASSI (
(segid " " and resid "45 " and name "HB2 ")
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5.000 5.000 0.000 peak 3440 weight 0.10000E+01 volume 0.12320E+01 ppm1 1.792 ppm2 4.273
ASSI (
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2.700 2.700 0.000 peak 3439 weight 0.10000E+01 volume 0.54190E+01 ppm1 1.791 ppm2 2.309
ASSI (
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3.300 3.300 0.000 peak 3437 weight 0.10000E+01 volume 0.21580E+01 ppm1 1.792 ppm2 2.428
ASSI (
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2.700 2.700 0.000 peak 3438 weight 0.10000E+01 volume 0.56900E+01 ppm1 1.792 ppm2 2.358
ASSI (
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3.300 3.300 0.000 peak 3448 weight 0.10000E+01 volume 0.15030E+01 ppm1 2.417 ppm2 4.271
ASSI (
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5.000 5.000 0.000 peak 3454 weight 0.10000E+01 volume 0.11640E+01 ppm1 2.353 ppm2 4.272
ASSI (
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ASSI (
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5.000 5.000 0.000 peak 3461 weight 0.10000E+01 volume 0.97900E+00 ppm1 4.397 ppm2 3.605
ASSI (
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2.700 2.700 0.000 peak 3470 weight 0.10000E+01 volume 0.48800E+01 ppm1 3.598 ppm2 3.337
ASSI (
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5.000 5.000 0.000 peak 3478 weight 0.10000E+01 volume 0.34200E+00 ppm1 3.328 ppm2 7.177
ASSI (
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5.000 5.000 0.000 peak 2338 weight 0.10000E+01 volume 0.50400E+00 ppm1 3.597 ppm2 7.178
ASSI (
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5.000 5.000 0.000 peak 4485 weight 0.10000E+01 volume 0.12100E+01 ppm1 4.406 ppm2 1.717
ASSI (
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3.300 3.300 0.000 peak 4484 weight 0.10000E+01 volume 0.19440E+01 ppm1 4.407 ppm2 1.618
ASSI (
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(segid " " and resid "47 " and name "HD2 ")
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ASSI (
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3.300 3.300 0.000 peak 4483 weight 0.10000E+01 volume 0.18070E+01 ppm1 4.407 ppm2 1.560
ASSI (
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5.000 5.000 0.000 peak 4482 weight 0.10000E+01 volume 0.94100E+00 ppm1 4.407 ppm2 1.396
ASSI (
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2.700 2.700 0.000 peak 1875 weight 0.10000E+01 volume 0.31360E+01 ppm1 1.614 ppm2 1.713
ASSI (
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(segid " " and resid "47 " and name "HD1 ")
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5.000 5.000 0.000 peak 3481 weight 0.10000E+01 volume 0.40900E+00 ppm1 1.717 ppm2 3.175
ASSI (
(segid " " and resid "47 " and name "HB2 ")
)(
(segid " " and resid "47 " and name "HD2 ")
)
5.000 5.000 0.000 peak 3490 weight 0.10000E+01 volume 0.41600E+00 ppm1 1.613 ppm2 3.171
ASSI (
(segid " " and resid "47 " and name "HB1 ")
)(
(segid " " and resid "47 " and name "HG1 ")
)
2.700 2.700 0.000 peak 7695 weight 0.10000E+01 volume 0.34560E+01 ppm1 1.714 ppm2 1.554
ASSI (
(segid " " and resid "47 " and name "HB2 ")
)(
(segid " " and resid "47 " and name "HG1 ")
)
3.300 3.300 0.000 peak 3489 weight 0.10000E+01 volume 0.28010E+01 ppm1 1.613 ppm2 1.554
ASSI (
(segid " " and resid "47 " and name "HB1 ")
)(
(segid " " and resid "47 " and name "HG2 ")
)
3.300 3.300 0.000 peak 3480 weight 0.10000E+01 volume 0.19020E+01 ppm1 1.714 ppm2 1.396
ASSI (
(segid " " and resid "47 " and name "HB2 ")
)(
(segid " " and resid "47 " and name "HG2 ")
)
5.000 5.000 0.000 peak 3488 weight 0.10000E+01 volume 0.13720E+01 ppm1 1.612 ppm2 1.398
ASSI (
(segid " " and resid "47 " and name "HD2 ")
OR
(segid " " and resid "47 " and name "HD1 ")
)(
(segid " " and resid "47 " and name "HG2 ")
)
3.300 3.300 0.000 peak 3514 weight 0.10000E+01 volume 0.17360E+01 ppm1 3.165 ppm2 1.400
ASSI (
(segid " " and resid "47 " and name "HG1 ")
)(
(segid " " and resid "47 " and name "HD2 ")
OR
(segid " " and resid "47 " and name "HD1 ")
)
3.300 3.300 0.000 peak 3498 weight 0.10000E+01 volume 0.16670E+01 ppm1 1.549 ppm2 3.174
ASSI (
(segid " " and resid "47 " and name "HG1 ")
)(
(segid " " and resid "47 " and name "HG2 ")
)
2.700 2.700 0.000 peak 3497 weight 0.10000E+01 volume 0.53390E+01 ppm1 1.550 ppm2 1.397
ASSI (
(segid " " and resid "48 " and name "HA ")
)(
(segid " " and resid "48 " and name "HB1 ")
)
5.000 5.000 0.000 peak 3517 weight 0.10000E+01 volume 0.92600E+00 ppm1 5.458 ppm2 1.027
ASSI (
(segid " " and resid "48 " and name "HA ")
)(
(segid " " and resid "48 " and name "HB2 ")
)
5.000 5.000 0.000 peak 3519 weight 0.10000E+01 volume 0.10320E+01 ppm1 5.458 ppm2 1.574
ASSI (
(segid " " and resid "48 " and name "HA ")
)(
(segid " " and resid "48 " and name "HD13")
OR
(segid " " and resid "48 " and name "HD12")
OR
(segid " " and resid "48 " and name "HD11")
)
5.000 5.000 0.000 peak 7725 weight 0.10000E+01 volume 0.14890E+01 ppm1 5.458 ppm2 0.747
ASSI (
(segid " " and resid "48 " and name "HA ")
)(
(segid " " and resid "48 " and name "HD23")
OR
(segid " " and resid "48 " and name "HD22")
OR
(segid " " and resid "48 " and name "HD21")
)
3.300 3.300 0.000 peak 3515 weight 0.10000E+01 volume 0.19850E+01 ppm1 5.459 ppm2 0.691
ASSI (
(segid " " and resid "48 " and name "HA ")
)(
(segid " " and resid "48 " and name "HG ")
)
5.000 5.000 0.000 peak 7731 weight 0.10000E+01 volume 0.88500E+00 ppm1 5.458 ppm2 1.547
ASSI (
(segid " " and resid "48 " and name "HB1 ")
)(
(segid " " and resid "48 " and name "HB2 ")
)
2.700 2.700 0.000 peak 3539 weight 0.10000E+01 volume 0.33830E+01 ppm1 1.020 ppm2 1.575
ASSI (
(segid " " and resid "48 " and name "HB1 ")
)(
(segid " " and resid "48 " and name "HD13")
OR
(segid " " and resid "48 " and name "HD12")
OR
(segid " " and resid "48 " and name "HD11")
)
3.300 3.300 0.000 peak 3536 weight 0.10000E+01 volume 0.27130E+01 ppm1 1.022 ppm2 0.751
ASSI (
(segid " " and resid "48 " and name "HB2 ")
)(
(segid " " and resid "48 " and name "HD13")
OR
(segid " " and resid "48 " and name "HD12")
OR
(segid " " and resid "48 " and name "HD11")
)
3.300 3.300 0.000 peak 3527 weight 0.10000E+01 volume 0.26210E+01 ppm1 1.571 ppm2 0.747
ASSI (
(segid " " and resid "48 " and name "HB1 ")
)(
(segid " " and resid "48 " and name "HD23")
OR
(segid " " and resid "48 " and name "HD22")
OR
(segid " " and resid "48 " and name "HD21")
)
3.300 3.300 0.000 peak 3537 weight 0.10000E+01 volume 0.19750E+01 ppm1 1.022 ppm2 0.690
ASSI (
(segid " " and resid "48 " and name "HD13")
OR
(segid " " and resid "48 " and name "HD12")
OR
(segid " " and resid "48 " and name "HD11")
)(
(segid " " and resid "48 " and name "HG ")
)
3.300 3.300 0.000 peak 7763 weight 0.10000E+01 volume 0.26120E+01 ppm1 0.745 ppm2 1.547
ASSI (
(segid " " and resid "48 " and name "HD23")
OR
(segid " " and resid "48 " and name "HD22")
OR
(segid " " and resid "48 " and name "HD21")
)(
(segid " " and resid "48 " and name "HG ")
)
2.700 2.700 0.000 peak 7769 weight 0.10000E+01 volume 0.35820E+01 ppm1 0.679 ppm2 1.544
ASSI (
(segid " " and resid "48 " and name "HG ")
)(
(segid " " and resid "48 " and name "HB1 ")
)
5.000 5.000 0.000 peak 3545 weight 0.10000E+01 volume 0.81500E+00 ppm1 1.548 ppm2 1.033
ASSI (
(segid " " and resid "49 " and name "HB2 ")
)(
(segid " " and resid "49 " and name "HA ")
)
5.000 5.000 0.000 peak 3607 weight 0.10000E+01 volume 0.52600E+00 ppm1 2.560 ppm2 4.709
ASSI (
(segid " " and resid "49 " and name "HB2 ")
)(
(segid " " and resid "49 " and name "HB1 ")
)
3.300 3.300 0.000 peak 3605 weight 0.10000E+01 volume 0.22980E+01 ppm1 2.562 ppm2 3.108
ASSI (
(segid " " and resid "49 " and name "HB1 ")
)(
(segid " " and resid "49 " and name "HD2 ")
OR
(segid " " and resid "49 " and name "HD1 ")
)
5.000 5.000 0.000 peak 3595 weight 0.10000E+01 volume 0.11570E+01 ppm1 3.100 ppm2 7.142
ASSI (
(segid " " and resid "49 " and name "HB2 ")
)(
(segid " " and resid "49 " and name "HD2 ")
OR
(segid " " and resid "49 " and name "HD1 ")
)
5.000 5.000 0.000 peak 3609 weight 0.10000E+01 volume 0.11520E+01 ppm1 2.559 ppm2 7.143
ASSI (
(segid " " and resid "49 " and name "HB1 ")
)(
(segid " " and resid "49 " and name "HE2 ")
OR
(segid " " and resid "49 " and name "HE1 ")
)
5.000 5.000 0.000 peak 3596 weight 0.10000E+01 volume 0.31600E+00 ppm1 3.100 ppm2 7.248
ASSI (
(segid " " and resid "49 " and name "HB2 ")
)(
(segid " " and resid "49 " and name "HE2 ")
OR
(segid " " and resid "49 " and name "HE1 ")
)
5.000 5.000 0.000 peak 3610 weight 0.10000E+01 volume 0.34400E+00 ppm1 2.558 ppm2 7.242
ASSI (
(segid " " and resid "49 " and name "HD2 ")
OR
(segid " " and resid "49 " and name "HD1 ")
)(
(segid " " and resid "49 " and name "HA ")
)
6.000 6.000 0.000 peak 5693 weight 0.10000E+01 volume 0.23500E+00 ppm1 7.136 ppm2 4.707
ASSI (
(segid " " and resid "49 " and name "HD2 ")
OR
(segid " " and resid "49 " and name "HD1 ")
)(
(segid " " and resid "49 " and name "HE2 ")
OR
(segid " " and resid "49 " and name "HE1 ")
)
2.700 2.700 0.000 peak 8661 weight 0.10000E+01 volume 0.58160E+01 ppm1 7.137 ppm2 7.222
ASSI (
(segid " " and resid "50 " and name "HA ")
)(
(segid " " and resid "50 " and name "HB1 ")
)
5.000 5.000 0.000 peak 3619 weight 0.10000E+01 volume 0.91700E+00 ppm1 5.116 ppm2 2.537
ASSI (
(segid " " and resid "50 " and name "HA ")
)(
(segid " " and resid "50 " and name "HB2 ")
)
5.000 5.000 0.000 peak 3620 weight 0.10000E+01 volume 0.71100E+00 ppm1 5.112 ppm2 3.729
ASSI (
(segid " " and resid "50 " and name "HB2 ")
)(
(segid " " and resid "50 " and name "HB1 ")
)
2.700 2.700 0.000 peak 3629 weight 0.10000E+01 volume 0.33730E+01 ppm1 3.721 ppm2 2.533
ASSI (
(segid " " and resid "51 " and name "HB3 ")
OR
(segid " " and resid "51 " and name "HB2 ")
OR
(segid " " and resid "51 " and name "HB1 ")
)(
(segid " " and resid "51 " and name "HA ")
)
3.300 3.300 0.000 peak 3667 weight 0.10000E+01 volume 0.24390E+01 ppm1 1.077 ppm2 4.854
ASSI (
(segid " " and resid "52 " and name "HB2 ")
)(
(segid " " and resid "52 " and name "HB1 ")
)
3.300 3.300 0.000 peak 3691 weight 0.10000E+01 volume 0.24160E+01 ppm1 2.445 ppm2 3.058
ASSI (
(segid " " and resid "53 " and name "HA ")
)(
(segid " " and resid "53 " and name "HB1 ")
)
3.300 3.300 0.000 peak 3704 weight 0.10000E+01 volume 0.16790E+01 ppm1 3.904 ppm2 2.011
ASSI (
(segid " " and resid "53 " and name "HA ")
)(
(segid " " and resid "53 " and name "HG2 ")
OR
(segid " " and resid "53 " and name "HG1 ")
)
3.300 3.300 0.000 peak 3702 weight 0.10000E+01 volume 0.15540E+01 ppm1 3.903 ppm2 1.803
ASSI (
(segid " " and resid "53 " and name "HB2 ")
)(
(segid " " and resid "53 " and name "HA ")
)
3.300 3.300 0.000 peak 3725 weight 0.10000E+01 volume 0.16810E+01 ppm1 1.884 ppm2 3.914
ASSI (
(segid " " and resid "53 " and name "HB1 ")
)(
(segid " " and resid "53 " and name "HD2 ")
OR
(segid " " and resid "53 " and name "HD1 ")
)
5.000 5.000 0.000 peak 3718 weight 0.10000E+01 volume 0.58400E+00 ppm1 2.005 ppm2 4.052
ASSI (
(segid " " and resid "53 " and name "HB2 ")
)(
(segid " " and resid "53 " and name "HD2 ")
OR
(segid " " and resid "53 " and name "HD1 ")
)
5.000 5.000 0.000 peak 3726 weight 0.10000E+01 volume 0.74300E+00 ppm1 1.885 ppm2 4.051
ASSI (
(segid " " and resid "53 " and name "HB1 ")
)(
(segid " " and resid "53 " and name "HG2 ")
OR
(segid " " and resid "53 " and name "HG1 ")
)
2.700 2.700 0.000 peak 3716 weight 0.10000E+01 volume 0.33320E+01 ppm1 2.007 ppm2 1.802
ASSI (
(segid " " and resid "53 " and name "HB2 ")
)(
(segid " " and resid "53 " and name "HG2 ")
OR
(segid " " and resid "53 " and name "HG1 ")
)
2.700 2.700 0.000 peak 7875 weight 0.10000E+01 volume 0.58210E+01 ppm1 1.883 ppm2 1.802
ASSI (
(segid " " and resid "53 " and name "HD2 ")
OR
(segid " " and resid "53 " and name "HD1 ")
)(
(segid " " and resid "53 " and name "HA ")
)
5.000 5.000 0.000 peak 3755 weight 0.10000E+01 volume 0.99700E+00 ppm1 4.046 ppm2 3.908
ASSI (
(segid " " and resid "53 " and name "HD2 ")
OR
(segid " " and resid "53 " and name "HD1 ")
)(
(segid " " and resid "53 " and name "HG2 ")
OR
(segid " " and resid "53 " and name "HG1 ")
)
2.700 2.700 0.000 peak 3750 weight 0.10000E+01 volume 0.33140E+01 ppm1 4.047 ppm2 1.800
ASSI (
(segid " " and resid "54 " and name "HA ")
)(
(segid " " and resid "54 " and name "HB2 ")
OR
(segid " " and resid "54 " and name "HB1 ")
)
2.700 2.700 0.000 peak 3763 weight 0.10000E+01 volume 0.31270E+01 ppm1 3.983 ppm2 1.727
ASSI (
(segid " " and resid "54 " and name "HA ")
)(
(segid " " and resid "54 " and name "HD2 ")
OR
(segid " " and resid "54 " and name "HD1 ")
)
5.000 5.000 0.000 peak 3764 weight 0.10000E+01 volume 0.13730E+01 ppm1 3.984 ppm2 1.640
ASSI (
(segid " " and resid "54 " and name "HA ")
)(
(segid " " and resid "54 " and name "HG2 ")
OR
(segid " " and resid "54 " and name "HG1 ")
)
3.300 3.300 0.000 peak 3762 weight 0.10000E+01 volume 0.18940E+01 ppm1 3.985 ppm2 1.346
ASSI (
(segid " " and resid "54 " and name "HB2 ")
OR
(segid " " and resid "54 " and name "HB1 ")
)(
(segid " " and resid "54 " and name "HE2 ")
OR
(segid " " and resid "54 " and name "HE1 ")
)
6.000 6.000 0.000 peak 3772 weight 0.10000E+01 volume 0.28600E+00 ppm1 1.718 ppm2 2.959
ASSI (
(segid " " and resid "54 " and name "HB2 ")
OR
(segid " " and resid "54 " and name "HB1 ")
)(
(segid " " and resid "54 " and name "HG2 ")
OR
(segid " " and resid "54 " and name "HG1 ")
)
2.700 2.700 0.000 peak 3771 weight 0.10000E+01 volume 0.34780E+01 ppm1 1.717 ppm2 1.342
ASSI (
(segid " " and resid "54 " and name "HD2 ")
OR
(segid " " and resid "54 " and name "HD1 ")
)(
(segid " " and resid "54 " and name "HE2 ")
OR
(segid " " and resid "54 " and name "HE1 ")
)
3.300 3.300 0.000 peak 3785 weight 0.10000E+01 volume 0.20070E+01 ppm1 1.630 ppm2 2.956
ASSI (
(segid " " and resid "54 " and name "HD2 ")
OR
(segid " " and resid "54 " and name "HD1 ")
)(
(segid " " and resid "54 " and name "HG2 ")
OR
(segid " " and resid "54 " and name "HG1 ")
)
2.700 2.700 0.000 peak 3784 weight 0.10000E+01 volume 0.67510E+01 ppm1 1.633 ppm2 1.337
ASSI (
(segid " " and resid "54 " and name "HE2 ")
OR
(segid " " and resid "54 " and name "HE1 ")
)(
(segid " " and resid "54 " and name "HA ")
)
6.000 6.000 0.000 peak 3793 weight 0.10000E+01 volume 0.17700E+00 ppm1 2.951 ppm2 3.990
ASSI (
(segid " " and resid "54 " and name "HE2 ")
OR
(segid " " and resid "54 " and name "HE1 ")
)(
(segid " " and resid "54 " and name "HG2 ")
OR
(segid " " and resid "54 " and name "HG1 ")
)
5.000 5.000 0.000 peak 3789 weight 0.10000E+01 volume 0.12370E+01 ppm1 2.953 ppm2 1.340
ASSI (
(segid " " and resid "55 " and name "HA ")
)(
(segid " " and resid "55 " and name "HB1 ")
)
5.000 5.000 0.000 peak 3796 weight 0.10000E+01 volume 0.12170E+01 ppm1 4.150 ppm2 1.970
ASSI (
(segid " " and resid "55 " and name "HA ")
)(
(segid " " and resid "55 " and name "HB2 ")
)
5.000 5.000 0.000 peak 3797 weight 0.10000E+01 volume 0.95800E+00 ppm1 4.149 ppm2 1.786
ASSI (
(segid " " and resid "55 " and name "HA ")
)(
(segid " " and resid "55 " and name "HG1 ")
)
5.000 5.000 0.000 peak 3800 weight 0.10000E+01 volume 0.76200E+00 ppm1 4.147 ppm2 2.461
ASSI (
(segid " " and resid "55 " and name "HA ")
)(
(segid " " and resid "55 " and name "HG2 ")
)
3.300 3.300 0.000 peak 3798 weight 0.10000E+01 volume 0.17330E+01 ppm1 4.149 ppm2 2.254
ASSI (
(segid " " and resid "55 " and name "HB2 ")
)(
(segid " " and resid "55 " and name "HB1 ")
)
3.300 3.300 0.000 peak 3818 weight 0.10000E+01 volume 0.28550E+01 ppm1 1.784 ppm2 1.971
ASSI (
(segid " " and resid "55 " and name "HB2 ")
)(
(segid " " and resid "55 " and name "HG1 ")
)
5.000 5.000 0.000 peak 3821 weight 0.10000E+01 volume 0.11130E+01 ppm1 1.786 ppm2 2.458
ASSI (
(segid " " and resid "55 " and name "HB1 ")
)(
(segid " " and resid "55 " and name "HG2 ")
)
2.700 2.700 0.000 peak 3806 weight 0.10000E+01 volume 0.34980E+01 ppm1 1.968 ppm2 2.249
ASSI (
(segid " " and resid "55 " and name "HB2 ")
)(
(segid " " and resid "55 " and name "HG2 ")
)
5.000 5.000 0.000 peak 3819 weight 0.10000E+01 volume 0.10730E+01 ppm1 1.785 ppm2 2.250
ASSI (
(segid " " and resid "55 " and name "HG1 ")
)(
(segid " " and resid "55 " and name "HB1 ")
)
5.000 5.000 0.000 peak 3831 weight 0.10000E+01 volume 0.84500E+00 ppm1 2.456 ppm2 1.968
ASSI (
(segid " " and resid "55 " and name "HG2 ")
)(
(segid " " and resid "55 " and name "HG1 ")
)
2.700 2.700 0.000 peak 3847 weight 0.10000E+01 volume 0.32590E+01 ppm1 2.243 ppm2 2.465
ASSI (
(segid " " and resid "56 " and name "HA ")
)(
(segid " " and resid "56 " and name "HB1 ")
)
5.000 5.000 0.000 peak 3862 weight 0.10000E+01 volume 0.11400E+01 ppm1 3.604 ppm2 2.139
ASSI (
(segid " " and resid "56 " and name "HA ")
)(
(segid " " and resid "56 " and name "HB2 ")
)
3.300 3.300 0.000 peak 3863 weight 0.10000E+01 volume 0.15220E+01 ppm1 3.604 ppm2 2.263
ASSI (
(segid " " and resid "56 " and name "HA ")
)(
(segid " " and resid "56 " and name "HG2 ")
)
5.000 5.000 0.000 peak 3864 weight 0.10000E+01 volume 0.13590E+01 ppm1 3.602 ppm2 2.401
ASSI (
(segid " " and resid "56 " and name "HB2 ")
)(
(segid " " and resid "56 " and name "HB1 ")
)
2.700 2.700 0.000 peak 3876 weight 0.10000E+01 volume 0.30270E+01 ppm1 2.258 ppm2 2.139
ASSI (
(segid " " and resid "56 " and name "HB1 ")
)(
(segid " " and resid "56 " and name "HG1 ")
)
2.700 2.700 0.000 peak 3883 weight 0.10000E+01 volume 0.36590E+01 ppm1 2.132 ppm2 2.394
ASSI (
(segid " " and resid "56 " and name "HB2 ")
)(
(segid " " and resid "56 " and name "HG2 ")
OR
(segid " " and resid "56 " and name "HG1 ")
)
2.700 2.700 0.000 peak 3877 weight 0.10000E+01 volume 0.37200E+01 ppm1 2.258 ppm2 2.398
ASSI (
(segid " " and resid "57 " and name "HA ")
)(
(segid " " and resid "57 " and name "HB1 ")
)
3.300 3.300 0.000 peak 4494 weight 0.10000E+01 volume 0.15870E+01 ppm1 4.447 ppm2 3.218
ASSI (
(segid " " and resid "57 " and name "HA ")
)(
(segid " " and resid "57 " and name "HB2 ")
)
3.300 3.300 0.000 peak 4495 weight 0.10000E+01 volume 0.15590E+01 ppm1 4.447 ppm2 3.503
ASSI (
(segid " " and resid "57 " and name "HD1 ")
)(
(segid " " and resid "57 " and name "HA ")
)
6.000 6.000 0.000 peak 5707 weight 0.10000E+01 volume 0.13100E+00 ppm1 7.623 ppm2 4.457
ASSI (
(segid " " and resid "57 " and name "HD1 ")
)(
(segid " " and resid "57 " and name "HB1 ")
)
5.000 5.000 0.000 peak 5704 weight 0.10000E+01 volume 0.47500E+00 ppm1 7.622 ppm2 3.215
ASSI (
(segid " " and resid "57 " and name "HD1 ")
)(
(segid " " and resid "57 " and name "HB2 ")
)
6.000 6.000 0.000 peak 5705 weight 0.10000E+01 volume 0.27300E+00 ppm1 7.621 ppm2 3.511
ASSI (
(segid " " and resid "57 " and name "HE3 ")
)(
(segid " " and resid "57 " and name "HA ")
)
6.000 6.000 0.000 peak 5724 weight 0.10000E+01 volume 0.22100E+00 ppm1 7.325 ppm2 4.457
ASSI (
(segid " " and resid "57 " and name "HE3 ")
)(
(segid " " and resid "57 " and name "HB1 ")
)
5.000 5.000 0.000 peak 5722 weight 0.10000E+01 volume 0.48100E+00 ppm1 7.324 ppm2 3.216
ASSI (
(segid " " and resid "57 " and name "HE3 ")
)(
(segid " " and resid "57 " and name "HB2 ")
)
5.000 5.000 0.000 peak 5723 weight 0.10000E+01 volume 0.82700E+00 ppm1 7.324 ppm2 3.510
ASSI (
(segid " " and resid "57 " and name "HE3 ")
)(
(segid " " and resid "57 " and name "HH2 ")
)
6.000 6.000 0.000 peak 5726 weight 0.10000E+01 volume 0.26700E+00 ppm1 7.323 ppm2 6.558
ASSI (
(segid " " and resid "57 " and name "HE3 ")
)(
(segid " " and resid "57 " and name "HZ3 ")
)
5.000 5.000 0.000 peak 5727 weight 0.10000E+01 volume 0.12100E+01 ppm1 7.324 ppm2 6.673
ASSI (
(segid " " and resid "57 " and name "HH2 ")
)(
(segid " " and resid "57 " and name "HZ3 ")
)
3.300 3.300 0.000 peak 5764 weight 0.10000E+01 volume 0.21130E+01 ppm1 6.571 ppm2 6.676
ASSI (
(segid " " and resid "57 " and name "HZ2 ")
)(
(segid " " and resid "57 " and name "HD1 ")
)
6.000 6.000 0.000 peak 5742 weight 0.10000E+01 volume 0.15300E+00 ppm1 7.318 ppm2 7.613
ASSI (
(segid " " and resid "57 " and name "HZ2 ")
)(
(segid " " and resid "57 " and name "HE1 ")
)
5.000 5.000 0.000 peak 5743 weight 0.10000E+01 volume 0.76400E+00 ppm1 7.319 ppm2 10.308
ASSI (
(segid " " and resid "57 " and name "HZ2 ")
)(
(segid " " and resid "57 " and name "HH2 ")
)
5.000 5.000 0.000 peak 5738 weight 0.10000E+01 volume 0.11970E+01 ppm1 7.320 ppm2 6.578
ASSI (
(segid " " and resid "57 " and name "HZ2 ")
)(
(segid " " and resid "57 " and name "HZ3 ")
)
5.000 5.000 0.000 peak 5739 weight 0.10000E+01 volume 0.40600E+00 ppm1 7.321 ppm2 6.682
ASSI (
(segid " " and resid "58 " and name "HA ")
)(
(segid " " and resid "58 " and name "HB ")
)
5.000 5.000 0.000 peak 3921 weight 0.10000E+01 volume 0.97500E+00 ppm1 2.555 ppm2 1.712
ASSI (
(segid " " and resid "58 " and name "HA ")
)(
(segid " " and resid "58 " and name "HG13")
OR
(segid " " and resid "58 " and name "HG12")
OR
(segid " " and resid "58 " and name "HG11")
)
3.300 3.300 0.000 peak 3914 weight 0.10000E+01 volume 0.19530E+01 ppm1 2.555 ppm2 0.222
ASSI (
(segid " " and resid "58 " and name "HB ")
)(
(segid " " and resid "58 " and name "HG23")
OR
(segid " " and resid "58 " and name "HG22")
OR
(segid " " and resid "58 " and name "HG21")
)
3.300 3.300 0.000 peak 3932 weight 0.10000E+01 volume 0.18960E+01 ppm1 1.707 ppm2 -0.833
ASSI (
(segid " " and resid "58 " and name "HG13")
OR
(segid " " and resid "58 " and name "HG12")
OR
(segid " " and resid "58 " and name "HG11")
)(
(segid " " and resid "58 " and name "HB ")
)
2.700 2.700 0.000 peak 3946 weight 0.10000E+01 volume 0.44130E+01 ppm1 0.211 ppm2 1.714
ASSI (
(segid " " and resid "58 " and name "HG13")
OR
(segid " " and resid "58 " and name "HG12")
OR
(segid " " and resid "58 " and name "HG11")
)(
(segid " " and resid "58 " and name "HG23")
OR
(segid " " and resid "58 " and name "HG22")
OR
(segid " " and resid "58 " and name "HG21")
)
3.300 3.300 0.000 peak 3940 weight 0.10000E+01 volume 0.29840E+01 ppm1 0.214 ppm2 -0.838
ASSI (
(segid " " and resid "58 " and name "HG23")
OR
(segid " " and resid "58 " and name "HG22")
OR
(segid " " and resid "58 " and name "HG21")
)(
(segid " " and resid "58 " and name "HA ")
)
3.300 3.300 0.000 peak 3973 weight 0.10000E+01 volume 0.20230E+01 ppm1 -0.843 ppm2 2.571
ASSI (
(segid " " and resid "59 " and name "HA ")
)(
(segid " " and resid "59 " and name "HB1 ")
)
3.300 3.300 0.000 peak 4554 weight 0.10000E+01 volume 0.24240E+01 ppm1 3.785 ppm2 1.786
ASSI (
(segid " " and resid "59 " and name "HA ")
)(
(segid " " and resid "59 " and name "HD1 ")
)
5.000 5.000 0.000 peak 3988 weight 0.10000E+01 volume 0.68300E+00 ppm1 3.784 ppm2 1.553
ASSI (
(segid " " and resid "59 " and name "HA ")
)(
(segid " " and resid "59 " and name "HD2 ")
)
5.000 5.000 0.000 peak 4553 weight 0.10000E+01 volume 0.13400E+01 ppm1 3.781 ppm2 1.406
ASSI (
(segid " " and resid "59 " and name "HA ")
)(
(segid " " and resid "59 " and name "HE2 ")
OR
(segid " " and resid "59 " and name "HE1 ")
)
6.000 6.000 0.000 peak 3993 weight 0.10000E+01 volume 0.10300E+00 ppm1 3.786 ppm2 2.819
ASSI (
(segid " " and resid "59 " and name "HA ")
)(
(segid " " and resid "59 " and name "HG1 ")
)
5.000 5.000 0.000 peak 8083 weight 0.10000E+01 volume 0.12290E+01 ppm1 3.781 ppm2 1.385
ASSI (
(segid " " and resid "59 " and name "HA ")
)(
(segid " " and resid "59 " and name "HG2 ")
)
5.000 5.000 0.000 peak 3987 weight 0.10000E+01 volume 0.11620E+01 ppm1 3.785 ppm2 1.195
ASSI (
(segid " " and resid "59 " and name "HB1 ")
)(
(segid " " and resid "59 " and name "HD1 ")
)
3.300 3.300 0.000 peak 4011 weight 0.10000E+01 volume 0.16910E+01 ppm1 1.781 ppm2 1.560
ASSI (
(segid " " and resid "59 " and name "HB2 ")
)(
(segid " " and resid "59 " and name "HD1 ")
)
3.300 3.300 0.000 peak 4014 weight 0.10000E+01 volume 0.22850E+01 ppm1 1.710 ppm2 1.557
ASSI (
(segid " " and resid "59 " and name "HB1 ")
)(
(segid " " and resid "59 " and name "HD2 ")
)
3.300 3.300 0.000 peak 4003 weight 0.10000E+01 volume 0.26270E+01 ppm1 1.780 ppm2 1.406
ASSI (
(segid " " and resid "59 " and name "HB2 ")
)(
(segid " " and resid "59 " and name "HD2 ")
)
2.700 2.700 0.000 peak 4013 weight 0.10000E+01 volume 0.33950E+01 ppm1 1.712 ppm2 1.407
ASSI (
(segid " " and resid "59 " and name "HB1 ")
)(
(segid " " and resid "59 " and name "HE2 ")
OR
(segid " " and resid "59 " and name "HE1 ")
)
5.000 5.000 0.000 peak 4004 weight 0.10000E+01 volume 0.30000E+00 ppm1 1.781 ppm2 2.802
ASSI (
(segid " " and resid "59 " and name "HB2 ")
)(
(segid " " and resid "59 " and name "HE2 ")
OR
(segid " " and resid "59 " and name "HE1 ")
)
5.000 5.000 0.000 peak 4015 weight 0.10000E+01 volume 0.37000E+00 ppm1 1.713 ppm2 2.801
ASSI (
(segid " " and resid "59 " and name "HB1 ")
)(
(segid " " and resid "59 " and name "HG2 ")
)
5.000 5.000 0.000 peak 4002 weight 0.10000E+01 volume 0.11040E+01 ppm1 1.781 ppm2 1.191
ASSI (
(segid " " and resid "59 " and name "HD2 ")
)(
(segid " " and resid "59 " and name "HD1 ")
)
2.700 2.700 0.000 peak 4052 weight 0.10000E+01 volume 0.67670E+01 ppm1 1.406 ppm2 1.554
ASSI (
(segid " " and resid "59 " and name "HD1 ")
)(
(segid " " and resid "59 " and name "HE2 ")
OR
(segid " " and resid "59 " and name "HE1 ")
)
5.000 5.000 0.000 peak 4044 weight 0.10000E+01 volume 0.79400E+00 ppm1 1.548 ppm2 2.805
ASSI (
(segid " " and resid "59 " and name "HD1 ")
)(
(segid " " and resid "59 " and name "HG2 ")
)
3.300 3.300 0.000 peak 4040 weight 0.10000E+01 volume 0.16260E+01 ppm1 1.547 ppm2 1.193
ASSI (
(segid " " and resid "59 " and name "HE2 ")
OR
(segid " " and resid "59 " and name "HE1 ")
)(
(segid " " and resid "59 " and name "HD2 ")
)
3.300 3.300 0.000 peak 4064 weight 0.10000E+01 volume 0.25870E+01 ppm1 2.798 ppm2 1.407
ASSI (
(segid " " and resid "59 " and name "HE2 ")
OR
(segid " " and resid "59 " and name "HE1 ")
)(
(segid " " and resid "59 " and name "HG1 ")
)
3.300 3.300 0.000 peak 8139 weight 0.10000E+01 volume 0.24670E+01 ppm1 2.799 ppm2 1.374
ASSI (
(segid " " and resid "59 " and name "HE2 ")
OR
(segid " " and resid "59 " and name "HE1 ")
)(
(segid " " and resid "59 " and name "HG2 ")
)
5.000 5.000 0.000 peak 4063 weight 0.10000E+01 volume 0.10710E+01 ppm1 2.800 ppm2 1.193
ASSI (
(segid " " and resid "59 " and name "HG1 ")
)(
(segid " " and resid "59 " and name "HB1 ")
)
3.300 3.300 0.000 peak 4022 weight 0.10000E+01 volume 0.18550E+01 ppm1 1.377 ppm2 1.784
ASSI (
(segid " " and resid "59 " and name "HG1 ")
)(
(segid " " and resid "59 " and name "HB2 ")
)
2.700 2.700 0.000 peak 8113 weight 0.10000E+01 volume 0.39840E+01 ppm1 1.375 ppm2 1.722
ASSI (
(segid " " and resid "59 " and name "HG2 ")
)(
(segid " " and resid "59 " and name "HB2 ")
)
3.300 3.300 0.000 peak 4030 weight 0.10000E+01 volume 0.17570E+01 ppm1 1.188 ppm2 1.722
ASSI (
(segid " " and resid "59 " and name "HG2 ")
)(
(segid " " and resid "59 " and name "HD2 ")
)
2.700 2.700 0.000 peak 4028 weight 0.10000E+01 volume 0.51230E+01 ppm1 1.188 ppm2 1.404
ASSI (
(segid " " and resid "59 " and name "HG1 ")
)(
(segid " " and resid "59 " and name "HG2 ")
)
2.700 2.700 0.000 peak 4021 weight 0.10000E+01 volume 0.32220E+01 ppm1 1.377 ppm2 1.195
ASSI (
(segid " " and resid "60 " and name "HA ")
)(
(segid " " and resid "60 " and name "HB1 ")
)
3.300 3.300 0.000 peak 1786 weight 0.10000E+01 volume 0.29680E+01 ppm1 4.301 ppm2 2.716
ASSI (
(segid " " and resid "60 " and name "HA ")
)(
(segid " " and resid "60 " and name "HB2 ")
)
3.300 3.300 0.000 peak 1784 weight 0.10000E+01 volume 0.27910E+01 ppm1 4.301 ppm2 2.673
ASSI (
(segid " " and resid "61 " and name "HA ")
)(
(segid " " and resid "61 " and name "HB3 ")
OR
(segid " " and resid "61 " and name "HB2 ")
OR
(segid " " and resid "61 " and name "HB1 ")
)
2.700 2.700 0.000 peak 4082 weight 0.10000E+01 volume 0.31850E+01 ppm1 4.001 ppm2 1.424
ASSI (
(segid " " and resid "62 " and name "HA ")
)(
(segid " " and resid "62 " and name "HB1 ")
)
5.000 5.000 0.000 peak 4125 weight 0.10000E+01 volume 0.53000E+00 ppm1 3.360 ppm2 1.519
ASSI (
(segid " " and resid "62 " and name "HA ")
)(
(segid " " and resid "62 " and name "HB2 ")
)
5.000 5.000 0.000 peak 4127 weight 0.10000E+01 volume 0.47500E+00 ppm1 3.358 ppm2 1.866
ASSI (
(segid " " and resid "62 " and name "HA ")
)(
(segid " " and resid "62 " and name "HG1 ")
)
5.000 5.000 0.000 peak 8649 weight 0.10000E+01 volume 0.62100E+00 ppm1 3.359 ppm2 2.031
ASSI (
(segid " " and resid "62 " and name "HA ")
)(
(segid " " and resid "62 " and name "HG2 ")
)
5.000 5.000 0.000 peak 4122 weight 0.10000E+01 volume 0.44700E+00 ppm1 3.359 ppm2 0.442
ASSI (
(segid " " and resid "62 " and name "HB2 ")
)(
(segid " " and resid "62 " and name "HB1 ")
)
3.300 3.300 0.000 peak 4139 weight 0.10000E+01 volume 0.24800E+01 ppm1 1.855 ppm2 1.519
ASSI (
(segid " " and resid "62 " and name "HB1 ")
)(
(segid " " and resid "62 " and name "HG1 ")
)
5.000 5.000 0.000 peak 4149 weight 0.10000E+01 volume 0.89800E+00 ppm1 1.513 ppm2 2.024
ASSI (
(segid " " and resid "62 " and name "HB2 ")
)(
(segid " " and resid "62 " and name "HG1 ")
)
5.000 5.000 0.000 peak 4140 weight 0.10000E+01 volume 0.11080E+01 ppm1 1.854 ppm2 2.025
ASSI (
(segid " " and resid "62 " and name "HE3 ")
OR
(segid " " and resid "62 " and name "HE2 ")
OR
(segid " " and resid "62 " and name "HE1 ")
)(
(segid " " and resid "62 " and name "HA ")
)
5.000 5.000 0.000 peak 5822 weight 0.10000E+01 volume 0.44600E+00 ppm1 1.746 ppm2 3.367
ASSI (
(segid " " and resid "62 " and name "HE3 ")
OR
(segid " " and resid "62 " and name "HE2 ")
OR
(segid " " and resid "62 " and name "HE1 ")
)(
(segid " " and resid "62 " and name "HB1 ")
)
3.300 3.300 0.000 peak 5821 weight 0.10000E+01 volume 0.19760E+01 ppm1 1.748 ppm2 1.500
ASSI (
(segid " " and resid "62 " and name "HE3 ")
OR
(segid " " and resid "62 " and name "HE2 ")
OR
(segid " " and resid "62 " and name "HE1 ")
)(
(segid " " and resid "62 " and name "HG1 ")
)
3.300 3.300 0.000 peak 8218 weight 0.10000E+01 volume 0.29870E+01 ppm1 1.752 ppm2 2.030
ASSI (
(segid " " and resid "62 " and name "HE3 ")
OR
(segid " " and resid "62 " and name "HE2 ")
OR
(segid " " and resid "62 " and name "HE1 ")
)(
(segid " " and resid "62 " and name "HG2 ")
)
5.000 5.000 0.000 peak 5817 weight 0.10000E+01 volume 0.10910E+01 ppm1 1.747 ppm2 0.438
ASSI (
(segid " " and resid "62 " and name "HG2 ")
)(
(segid " " and resid "62 " and name "HB1 ")
)
5.000 5.000 0.000 peak 4170 weight 0.10000E+01 volume 0.10950E+01 ppm1 0.432 ppm2 1.518
ASSI (
(segid " " and resid "62 " and name "HG2 ")
)(
(segid " " and resid "62 " and name "HB2 ")
)
5.000 5.000 0.000 peak 4173 weight 0.10000E+01 volume 0.96500E+00 ppm1 0.430 ppm2 1.862
ASSI (
(segid " " and resid "62 " and name "HG2 ")
)(
(segid " " and resid "62 " and name "HG1 ")
)
2.700 2.700 0.000 peak 4174 weight 0.10000E+01 volume 0.34270E+01 ppm1 0.433 ppm2 2.035
ASSI (
(segid " " and resid "63 " and name "HA ")
)(
(segid " " and resid "63 " and name "HB2 ")
OR
(segid " " and resid "63 " and name "HB1 ")
)
3.300 3.300 0.000 peak 4182 weight 0.10000E+01 volume 0.29130E+01 ppm1 4.062 ppm2 2.144
ASSI (
(segid " " and resid "63 " and name "HA ")
)(
(segid " " and resid "63 " and name "HG1 ")
)
5.000 5.000 0.000 peak 4184 weight 0.10000E+01 volume 0.73500E+00 ppm1 4.058 ppm2 2.515
ASSI (
(segid " " and resid "63 " and name "HB2 ")
OR
(segid " " and resid "63 " and name "HB1 ")
)(
(segid " " and resid "63 " and name "HG2 ")
)
2.700 2.700 0.000 peak 4216 weight 0.10000E+01 volume 0.41560E+01 ppm1 2.125 ppm2 2.310
ASSI (
(segid " " and resid "63 " and name "HG2 ")
)(
(segid " " and resid "63 " and name "HA ")
)
3.300 3.300 0.000 peak 4208 weight 0.10000E+01 volume 0.16330E+01 ppm1 2.307 ppm2 4.075
ASSI (
(segid " " and resid "63 " and name "HG1 ")
)(
(segid " " and resid "63 " and name "HB2 ")
OR
(segid " " and resid "63 " and name "HB1 ")
)
3.300 3.300 0.000 peak 4195 weight 0.10000E+01 volume 0.22610E+01 ppm1 2.509 ppm2 2.138
ASSI (
(segid " " and resid "63 " and name "HG2 ")
)(
(segid " " and resid "63 " and name "HG1 ")
)
2.700 2.700 0.000 peak 4205 weight 0.10000E+01 volume 0.74380E+01 ppm1 2.307 ppm2 2.513
ASSI (
(segid " " and resid "64 " and name "HA ")
)(
(segid " " and resid "64 " and name "HB1 ")
)
5.000 5.000 0.000 peak 4232 weight 0.10000E+01 volume 0.49600E+00 ppm1 4.196 ppm2 3.358
ASSI (
(segid " " and resid "64 " and name "HA ")
)(
(segid " " and resid "64 " and name "HB2 ")
)
5.000 5.000 0.000 peak 4233 weight 0.10000E+01 volume 0.38800E+00 ppm1 4.198 ppm2 3.283
ASSI (
(segid " " and resid "65 " and name "HA ")
)(
(segid " " and resid "65 " and name "HB1 ")
)
5.000 5.000 0.000 peak 4261 weight 0.10000E+01 volume 0.14590E+01 ppm1 4.032 ppm2 1.697
ASSI (
(segid " " and resid "65 " and name "HA ")
)(
(segid " " and resid "65 " and name "HB2 ")
)
3.300 3.300 0.000 peak 4264 weight 0.10000E+01 volume 0.17130E+01 ppm1 4.031 ppm2 2.118
ASSI (
(segid " " and resid "65 " and name "HA ")
)(
(segid " " and resid "65 " and name "HD23")
OR
(segid " " and resid "65 " and name "HD22")
OR
(segid " " and resid "65 " and name "HD21")
)
2.700 2.700 0.000 peak 4259 weight 0.10000E+01 volume 0.34360E+01 ppm1 4.031 ppm2 0.762
ASSI (
(segid " " and resid "65 " and name "HA ")
)(
(segid " " and resid "65 " and name "HG ")
)
5.000 5.000 0.000 peak 4262 weight 0.10000E+01 volume 0.12840E+01 ppm1 4.032 ppm2 1.872
ASSI (
(segid " " and resid "65 " and name "HB2 ")
)(
(segid " " and resid "65 " and name "HB1 ")
)
3.300 3.300 0.000 peak 4273 weight 0.10000E+01 volume 0.25230E+01 ppm1 2.110 ppm2 1.695
ASSI (
(segid " " and resid "65 " and name "HB1 ")
)(
(segid " " and resid "65 " and name "HD13")
OR
(segid " " and resid "65 " and name "HD12")
OR
(segid " " and resid "65 " and name "HD11")
)
3.300 3.300 0.000 peak 4282 weight 0.10000E+01 volume 0.17270E+01 ppm1 1.690 ppm2 0.829
ASSI (
(segid " " and resid "65 " and name "HB2 ")
)(
(segid " " and resid "65 " and name "HD13")
OR
(segid " " and resid "65 " and name "HD12")
OR
(segid " " and resid "65 " and name "HD11")
)
3.300 3.300 0.000 peak 4271 weight 0.10000E+01 volume 0.15370E+01 ppm1 2.110 ppm2 0.829
ASSI (
(segid " " and resid "65 " and name "HB2 ")
)(
(segid " " and resid "65 " and name "HD23")
OR
(segid " " and resid "65 " and name "HD22")
OR
(segid " " and resid "65 " and name "HD21")
)
5.000 5.000 0.000 peak 4272 weight 0.10000E+01 volume 0.13940E+01 ppm1 2.109 ppm2 0.760
ASSI (
(segid " " and resid "65 " and name "HB2 ")
)(
(segid " " and resid "65 " and name "HG ")
)
5.000 5.000 0.000 peak 4274 weight 0.10000E+01 volume 0.11410E+01 ppm1 2.109 ppm2 1.865
ASSI (
(segid " " and resid "65 " and name "HD13")
OR
(segid " " and resid "65 " and name "HD12")
OR
(segid " " and resid "65 " and name "HD11")
)(
(segid " " and resid "65 " and name "HD23")
OR
(segid " " and resid "65 " and name "HD22")
OR
(segid " " and resid "65 " and name "HD21")
)
2.700 2.700 0.000 peak 4311 weight 0.10000E+01 volume 0.22144E+02 ppm1 0.818 ppm2 0.760
ASSI (
(segid " " and resid "65 " and name "HD13")
OR
(segid " " and resid "65 " and name "HD12")
OR
(segid " " and resid "65 " and name "HD11")
)(
(segid " " and resid "65 " and name "HG ")
)
3.300 3.300 0.000 peak 4315 weight 0.10000E+01 volume 0.22620E+01 ppm1 0.818 ppm2 1.883
ASSI (
(segid " " and resid "65 " and name "HD23")
OR
(segid " " and resid "65 " and name "HD22")
OR
(segid " " and resid "65 " and name "HD21")
)(
(segid " " and resid "65 " and name "HB1 ")
)
2.700 2.700 0.000 peak 8298 weight 0.10000E+01 volume 0.42550E+01 ppm1 0.756 ppm2 1.693
ASSI (
(segid " " and resid "65 " and name "HG ")
)(
(segid " " and resid "65 " and name "HB1 ")
)
3.300 3.300 0.000 peak 4297 weight 0.10000E+01 volume 0.19280E+01 ppm1 1.866 ppm2 1.696
ASSI (
(segid " " and resid "65 " and name "HG ")
)(
(segid " " and resid "65 " and name "HD23")
OR
(segid " " and resid "65 " and name "HD22")
OR
(segid " " and resid "65 " and name "HD21")
)
3.300 3.300 0.000 peak 4294 weight 0.10000E+01 volume 0.25210E+01 ppm1 1.866 ppm2 0.761
ASSI (
(segid " " and resid "66 " and name "HA ")
)(
(segid " " and resid "66 " and name "HB1 ")
)
3.300 3.300 0.000 peak 4504 weight 0.10000E+01 volume 0.20860E+01 ppm1 4.524 ppm2 2.687
ASSI (
(segid " " and resid "66 " and name "HA ")
)(
(segid " " and resid "66 " and name "HB2 ")
)
5.000 5.000 0.000 peak 4503 weight 0.10000E+01 volume 0.12670E+01 ppm1 4.524 ppm2 2.889
ASSI (
(segid " " and resid "66 " and name "HB2 ")
)(
(segid " " and resid "66 " and name "HB1 ")
)
2.700 2.700 0.000 peak 4340 weight 0.10000E+01 volume 0.38350E+01 ppm1 2.889 ppm2 2.687
ASSI (
(segid " " and resid "67 " and name "HA ")
)(
(segid " " and resid "67 " and name "HB2 ")
OR
(segid " " and resid "67 " and name "HB1 ")
)
2.700 2.700 0.000 peak 4353 weight 0.10000E+01 volume 0.36100E+01 ppm1 4.112 ppm2 1.886
ASSI (
(segid " " and resid "67 " and name "HA ")
)(
(segid " " and resid "67 " and name "HD2 ")
OR
(segid " " and resid "67 " and name "HD1 ")
)
5.000 5.000 0.000 peak 4355 weight 0.10000E+01 volume 0.37700E+00 ppm1 4.112 ppm2 3.150
ASSI (
(segid " " and resid "67 " and name "HA ")
)(
(segid " " and resid "67 " and name "HG1 ")
)
5.000 5.000 0.000 peak 4352 weight 0.10000E+01 volume 0.12550E+01 ppm1 4.113 ppm2 1.813
ASSI (
(segid " " and resid "67 " and name "HA ")
)(
(segid " " and resid "67 " and name "HG2 ")
)
5.000 5.000 0.000 peak 4351 weight 0.10000E+01 volume 0.12760E+01 ppm1 4.111 ppm2 1.642
ASSI (
(segid " " and resid "67 " and name "HB2 ")
OR
(segid " " and resid "67 " and name "HB1 ")
)(
(segid " " and resid "67 " and name "HD2 ")
OR
(segid " " and resid "67 " and name "HD1 ")
)
5.000 5.000 0.000 peak 4361 weight 0.10000E+01 volume 0.11720E+01 ppm1 1.878 ppm2 3.150
ASSI (
(segid " " and resid "67 " and name "HG1 ")
)(
(segid " " and resid "67 " and name "HD2 ")
OR
(segid " " and resid "67 " and name "HD1 ")
)
5.000 5.000 0.000 peak 4354 weight 0.10000E+01 volume 0.90300E+00 ppm1 1.797 ppm2 3.153
ASSI (
(segid " " and resid "67 " and name "HG2 ")
)(
(segid " " and resid "67 " and name "HD2 ")
OR
(segid " " and resid "67 " and name "HD1 ")
)
5.000 5.000 0.000 peak 4358 weight 0.10000E+01 volume 0.12150E+01 ppm1 1.636 ppm2 3.149
ASSI (
(segid " " and resid "68 " and name "HA ")
)(
(segid " " and resid "68 " and name "HB1 ")
)
3.300 3.300 0.000 peak 4367 weight 0.10000E+01 volume 0.19610E+01 ppm1 4.088 ppm2 2.124
ASSI (
(segid " " and resid "68 " and name "HA ")
)(
(segid " " and resid "68 " and name "HB2 ")
)
3.300 3.300 0.000 peak 4366 weight 0.10000E+01 volume 0.15700E+01 ppm1 4.089 ppm2 2.035
ASSI (
(segid " " and resid "68 " and name "HA ")
)(
(segid " " and resid "68 " and name "HG1 ")
)
5.000 5.000 0.000 peak 4368 weight 0.10000E+01 volume 0.11310E+01 ppm1 4.090 ppm2 2.324
ASSI (
(segid " " and resid "68 " and name "HG2 ")
)(
(segid " " and resid "68 " and name "HA ")
)
3.300 3.300 0.000 peak 4382 weight 0.10000E+01 volume 0.16330E+01 ppm1 2.275 ppm2 4.094
ASSI (
(segid " " and resid "69 " and name "HA ")
)(
(segid " " and resid "69 " and name "HB3 ")
OR
(segid " " and resid "69 " and name "HB2 ")
OR
(segid " " and resid "69 " and name "HB1 ")
)
2.700 2.700 0.000 peak 4388 weight 0.10000E+01 volume 0.48730E+01 ppm1 4.219 ppm2 1.515
ASSI (
(segid " " and resid "70 " and name "HA ")
)(
(segid " " and resid "70 " and name "HB3 ")
OR
(segid " " and resid "70 " and name "HB2 ")
OR
(segid " " and resid "70 " and name "HB1 ")
)
2.700 2.700 0.000 peak 4399 weight 0.10000E+01 volume 0.89550E+01 ppm1 4.212 ppm2 1.431
ASSI (
(segid " " and resid "71 " and name "HB3 ")
OR
(segid " " and resid "71 " and name "HB2 ")
OR
(segid " " and resid "71 " and name "HB1 ")
)(
(segid " " and resid "71 " and name "HA ")
)
2.700 2.700 0.000 peak 1853 weight 0.10000E+01 volume 0.10675E+02 ppm1 1.412 ppm2 4.223
ASSI (
(segid " " and resid "72 " and name "HA ")
)(
(segid " " and resid "72 " and name "HD13")
OR
(segid " " and resid "72 " and name "HD12")
OR
(segid " " and resid "72 " and name "HD11")
)
5.000 5.000 0.000 peak 1954 weight 0.10000E+01 volume 0.67400E+00 ppm1 4.312 ppm2 0.924
ASSI (
(segid " " and resid "72 " and name "HB1 ")
)(
(segid " " and resid "72 " and name "HA ")
)
5.000 5.000 0.000 peak 4403 weight 0.10000E+01 volume 0.14600E+01 ppm1 1.738 ppm2 4.323
ASSI (
(segid " " and resid "72 " and name "HB2 ")
)(
(segid " " and resid "72 " and name "HA ")
)
5.000 5.000 0.000 peak 4405 weight 0.10000E+01 volume 0.13080E+01 ppm1 1.616 ppm2 4.315
ASSI (
(segid " " and resid "72 " and name "HB1 ")
)(
(segid " " and resid "72 " and name "HD13")
OR
(segid " " and resid "72 " and name "HD12")
OR
(segid " " and resid "72 " and name "HD11")
)
3.300 3.300 0.000 peak 4564 weight 0.10000E+01 volume 0.15690E+01 ppm1 1.738 ppm2 0.932
ASSI (
(segid " " and resid "72 " and name "HB2 ")
)(
(segid " " and resid "72 " and name "HD13")
OR
(segid " " and resid "72 " and name "HD12")
OR
(segid " " and resid "72 " and name "HD11")
)
5.000 5.000 0.000 peak 4566 weight 0.10000E+01 volume 0.12330E+01 ppm1 1.611 ppm2 0.932
ASSI (
(segid " " and resid "72 " and name "HB1 ")
)(
(segid " " and resid "72 " and name "HD23")
OR
(segid " " and resid "72 " and name "HD22")
OR
(segid " " and resid "72 " and name "HD21")
)
3.300 3.300 0.000 peak 4565 weight 0.10000E+01 volume 0.18830E+01 ppm1 1.738 ppm2 0.871
ASSI (
(segid " " and resid "72 " and name "HB2 ")
)(
(segid " " and resid "72 " and name "HD23")
OR
(segid " " and resid "72 " and name "HD22")
OR
(segid " " and resid "72 " and name "HD21")
)
5.000 5.000 0.000 peak 4567 weight 0.10000E+01 volume 0.11940E+01 ppm1 1.612 ppm2 0.869
ASSI (
(segid " " and resid "72 " and name "HD23")
OR
(segid " " and resid "72 " and name "HD22")
OR
(segid " " and resid "72 " and name "HD21")
)(
(segid " " and resid "72 " and name "HA ")
)
3.300 3.300 0.000 peak 4412 weight 0.10000E+01 volume 0.21830E+01 ppm1 0.865 ppm2 4.320
ASSI (
(segid " " and resid "72 " and name "HG ")
)(
(segid " " and resid "72 " and name "HA ")
)
5.000 5.000 0.000 peak 4407 weight 0.10000E+01 volume 0.43100E+00 ppm1 1.707 ppm2 4.316
ASSI (
(segid " " and resid "72 " and name "HG ")
)(
(segid " " and resid "72 " and name "HB1 ")
)
2.700 2.700 0.000 peak 8625 weight 0.10000E+01 volume 0.23392E+02 ppm1 1.707 ppm2 1.744
ASSI (
(segid " " and resid "72 " and name "HG ")
)(
(segid " " and resid "72 " and name "HB2 ")
)
2.700 2.700 0.000 peak 8624 weight 0.10000E+01 volume 0.31400E+01 ppm1 1.707 ppm2 1.625
ASSI (
(segid " " and resid "73 " and name "HB ")
)(
(segid " " and resid "73 " and name "HG23")
OR
(segid " " and resid "73 " and name "HG22")
OR
(segid " " and resid "73 " and name "HG21")
)
3.300 3.300 0.000 peak 4418 weight 0.10000E+01 volume 0.15930E+01 ppm1 4.222 ppm2 1.194
ASSI (
(segid " " and resid "73 " and name "HG23")
OR
(segid " " and resid "73 " and name "HG22")
OR
(segid " " and resid "73 " and name "HG21")
)(
(segid " " and resid "73 " and name "HA ")
)
3.300 3.300 0.000 peak 4422 weight 0.10000E+01 volume 0.18110E+01 ppm1 1.187 ppm2 4.310
ASSI (
(segid " " and resid "74 " and name "HA ")
)(
(segid " " and resid "74 " and name "HG2 ")
OR
(segid " " and resid "74 " and name "HG1 ")
)
5.000 5.000 0.000 peak 1858 weight 0.10000E+01 volume 0.87300E+00 ppm1 4.327 ppm2 1.605
ASSI (
(segid " " and resid "74 " and name "HB1 ")
)(
(segid " " and resid "74 " and name "HA ")
)
5.000 5.000 0.000 peak 4430 weight 0.10000E+01 volume 0.58900E+00 ppm1 1.847 ppm2 4.337
ASSI (
(segid " " and resid "74 " and name "HB2 ")
)(
(segid " " and resid "74 " and name "HA ")
)
5.000 5.000 0.000 peak 4434 weight 0.10000E+01 volume 0.60600E+00 ppm1 1.768 ppm2 4.338
ASSI (
(segid " " and resid "74 " and name "HB1 ")
)(
(segid " " and resid "74 " and name "HG2 ")
OR
(segid " " and resid "74 " and name "HG1 ")
)
2.700 2.700 0.000 peak 4428 weight 0.10000E+01 volume 0.48920E+01 ppm1 1.846 ppm2 1.598
ASSI (
(segid " " and resid "74 " and name "HB2 ")
)(
(segid " " and resid "74 " and name "HG2 ")
OR
(segid " " and resid "74 " and name "HG1 ")
)
2.700 2.700 0.000 peak 4432 weight 0.10000E+01 volume 0.48970E+01 ppm1 1.769 ppm2 1.596
ASSI (
(segid " " and resid "74 " and name "HG2 ")
OR
(segid " " and resid "74 " and name "HG1 ")
)(
(segid " " and resid "74 " and name "HD2 ")
OR
(segid " " and resid "74 " and name "HD1 ")
)
5.000 5.000 0.000 peak 4436 weight 0.10000E+01 volume 0.72000E+00 ppm1 1.608 ppm2 3.167
ASSI (
(segid " " and resid "5 " and name "HN ")
)(
(segid " " and resid "5 " and name "HA ")
)
5.000 5.000 0.000 peak 5108 weight 0.10000E+01 volume 0.54700E+00 ppm1 8.149 ppm2 4.154
ASSI (
(segid " " and resid "5 " and name "HN ")
)(
(segid " " and resid "5 " and name "HB ")
)
5.000 5.000 0.000 peak 5105 weight 0.10000E+01 volume 0.94500E+00 ppm1 8.148 ppm2 2.017
ASSI (
(segid " " and resid "6 " and name "HN ")
)(
(segid " " and resid "6 " and name "HA ")
)
5.000 5.000 0.000 peak 5130 weight 0.10000E+01 volume 0.59100E+00 ppm1 8.335 ppm2 4.271
ASSI (
(segid " " and resid "7 " and name "HN ")
)(
(segid " " and resid "7 " and name "HA ")
)
2.700 2.700 0.000 peak 4715 weight 0.10000E+01 volume 0.45500E+01 ppm1 8.398 ppm2 4.250
ASSI (
(segid " " and resid "8 " and name "HN ")
)(
(segid " " and resid "8 " and name "HA ")
)
5.000 5.000 0.000 peak 5298 weight 0.10000E+01 volume 0.88700E+00 ppm1 8.481 ppm2 4.597
ASSI (
(segid " " and resid "9 " and name "HN ")
)(
(segid " " and resid "9 " and name "HA ")
)
5.000 5.000 0.000 peak 4573 weight 0.10000E+01 volume 0.62300E+00 ppm1 9.149 ppm2 4.437
ASSI (
(segid " " and resid "10 " and name "HN ")
)(
(segid " " and resid "10 " and name "HA ")
)
5.000 5.000 0.000 peak 4886 weight 0.10000E+01 volume 0.11020E+01 ppm1 7.691 ppm2 4.211
ASSI (
(segid " " and resid "11 " and name "HN ")
)(
(segid " " and resid "11 " and name "HA ")
)
5.000 5.000 0.000 peak 5119 weight 0.10000E+01 volume 0.79000E+00 ppm1 8.204 ppm2 4.481
ASSI (
(segid " " and resid "12 " and name "HN ")
)(
(segid " " and resid "12 " and name "HA ")
)
5.000 5.000 0.000 peak 5574 weight 0.10000E+01 volume 0.95500E+00 ppm1 8.200 ppm2 5.044
ASSI (
(segid " " and resid "13 " and name "HN ")
)(
(segid " " and resid "13 " and name "HA ")
)
6.000 6.000 0.000 peak 5205 weight 0.10000E+01 volume 0.13000E+00 ppm1 9.323 ppm2 4.357
ASSI (
(segid " " and resid "14 " and name "HN ")
)(
(segid " " and resid "14 " and name "HA ")
)
5.000 5.000 0.000 peak 5545 weight 0.10000E+01 volume 0.72800E+00 ppm1 8.099 ppm2 4.469
ASSI (
(segid " " and resid "15 " and name "HN ")
)(
(segid " " and resid "15 " and name "HA ")
)
5.000 5.000 0.000 peak 5249 weight 0.10000E+01 volume 0.94800E+00 ppm1 8.821 ppm2 4.814
ASSI (
(segid " " and resid "16 " and name "HN ")
)(
(segid " " and resid "16 " and name "HA ")
)
5.000 5.000 0.000 peak 4779 weight 0.10000E+01 volume 0.10110E+01 ppm1 9.071 ppm2 4.464
ASSI (
(segid " " and resid "17 " and name "HN ")
)(
(segid " " and resid "17 " and name "HA ")
)
3.300 3.300 0.000 peak 1884 weight 0.10000E+01 volume 0.24320E+01 ppm1 7.788 ppm2 4.533
ASSI (
(segid " " and resid "21 " and name "HN ")
)(
(segid " " and resid "21 " and name "HA ")
)
5.000 5.000 0.000 peak 5555 weight 0.10000E+01 volume 0.12400E+01 ppm1 8.040 ppm2 3.666
ASSI (
(segid " " and resid "23 " and name "HN ")
)(
(segid " " and resid "23 " and name "HA ")
)
3.300 3.300 0.000 peak 5280 weight 0.10000E+01 volume 0.20720E+01 ppm1 8.430 ppm2 4.151
ASSI (
(segid " " and resid "23 " and name "HN ")
)(
(segid " " and resid "23 " and name "HA ")
)
5.000 5.000 0.000 peak 4831 weight 0.10000E+01 volume 0.11510E+01 ppm1 7.738 ppm2 4.229
ASSI (
(segid " " and resid "24 " and name "HN ")
)(
(segid " " and resid "24 " and name "HA ")
)
5.000 5.000 0.000 peak 1886 weight 0.10000E+01 volume 0.12350E+01 ppm1 7.697 ppm2 4.674
ASSI (
(segid " " and resid "25 " and name "HN ")
)(
(segid " " and resid "25 " and name "HA ")
)
3.300 3.300 0.000 peak 5265 weight 0.10000E+01 volume 0.19540E+01 ppm1 8.824 ppm2 4.672
ASSI (
(segid " " and resid "26 " and name "HN ")
)(
(segid " " and resid "26 " and name "HA ")
)
5.000 5.000 0.000 peak 5008 weight 0.10000E+01 volume 0.98200E+00 ppm1 7.673 ppm2 4.985
ASSI (
(segid " " and resid "27 " and name "HN ")
)(
(segid " " and resid "27 " and name "HA ")
)
5.000 5.000 0.000 peak 5067 weight 0.10000E+01 volume 0.68300E+00 ppm1 7.850 ppm2 5.891
ASSI (
(segid " " and resid "28 " and name "HN ")
)(
(segid " " and resid "28 " and name "HA ")
)
5.000 5.000 0.000 peak 4696 weight 0.10000E+01 volume 0.11560E+01 ppm1 8.702 ppm2 4.469
ASSI (
(segid " " and resid "30 " and name "HN ")
)(
(segid " " and resid "30 " and name "HA ")
)
5.000 5.000 0.000 peak 5209 weight 0.10000E+01 volume 0.93000E+00 ppm1 8.688 ppm2 4.726
ASSI (
(segid " " and resid "31 " and name "HN ")
)(
(segid " " and resid "31 " and name "HA ")
)
5.000 5.000 0.000 peak 5373 weight 0.10000E+01 volume 0.10190E+01 ppm1 7.977 ppm2 4.227
ASSI (
(segid " " and resid "32 " and name "HN ")
)(
(segid " " and resid "32 " and name "HA ")
)
5.000 5.000 0.000 peak 4628 weight 0.10000E+01 volume 0.12510E+01 ppm1 8.766 ppm2 4.089
ASSI (
(segid " " and resid "33 " and name "HN ")
)(
(segid " " and resid "33 " and name "HA ")
)
3.300 3.300 0.000 peak 5501 weight 0.10000E+01 volume 0.18590E+01 ppm1 8.059 ppm2 4.340
ASSI (
(segid " " and resid "34 " and name "HN ")
)(
(segid " " and resid "34 " and name "HA ")
)
5.000 5.000 0.000 peak 5044 weight 0.10000E+01 volume 0.11930E+01 ppm1 7.635 ppm2 5.021
ASSI (
(segid " " and resid "35 " and name "HN ")
)(
(segid " " and resid "35 " and name "HA1 ")
)
3.300 3.300 0.000 peak 5342 weight 0.10000E+01 volume 0.16350E+01 ppm1 8.340 ppm2 4.275
ASSI (
(segid " " and resid "35 " and name "HN ")
)(
(segid " " and resid "35 " and name "HA2 ")
)
3.300 3.300 0.000 peak 5341 weight 0.10000E+01 volume 0.18980E+01 ppm1 8.340 ppm2 3.647
ASSI (
(segid " " and resid "36 " and name "HN ")
)(
(segid " " and resid "36 " and name "HA ")
)
5.000 5.000 0.000 peak 5528 weight 0.10000E+01 volume 0.94800E+00 ppm1 8.030 ppm2 4.038
ASSI (
(segid " " and resid "37 " and name "HN ")
)(
(segid " " and resid "37 " and name "HA ")
)
5.000 5.000 0.000 peak 5332 weight 0.10000E+01 volume 0.86100E+00 ppm1 8.307 ppm2 4.173
ASSI (
(segid " " and resid "39 " and name "HN ")
)(
(segid " " and resid "39 " and name "HA ")
)
5.000 5.000 0.000 peak 4907 weight 0.10000E+01 volume 0.54300E+00 ppm1 9.040 ppm2 4.473
ASSI (
(segid " " and resid "40 " and name "HN ")
)(
(segid " " and resid "40 " and name "HA ")
)
5.000 5.000 0.000 peak 4588 weight 0.10000E+01 volume 0.41900E+00 ppm1 9.347 ppm2 4.907
ASSI (
(segid " " and resid "42 " and name "HN ")
)(
(segid " " and resid "42 " and name "HA ")
)
5.000 5.000 0.000 peak 5312 weight 0.10000E+01 volume 0.51700E+00 ppm1 8.552 ppm2 5.618
ASSI (
(segid " " and resid "43 " and name "HN ")
)(
(segid " " and resid "43 " and name "HA ")
)
5.000 5.000 0.000 peak 4676 weight 0.10000E+01 volume 0.10340E+01 ppm1 8.954 ppm2 5.440
ASSI (
(segid " " and resid "44 " and name "HN ")
)(
(segid " " and resid "44 " and name "HA ")
)
5.000 5.000 0.000 peak 4921 weight 0.10000E+01 volume 0.11440E+01 ppm1 8.647 ppm2 3.757
ASSI (
(segid " " and resid "44 " and name "HE ")
)(
(segid " " and resid "44 " and name "HD2 ")
OR
(segid " " and resid "44 " and name "HD1 ")
)
5.000 5.000 0.000 peak 4992 weight 0.10000E+01 volume 0.76100E+00 ppm1 7.207 ppm2 3.173
ASSI (
(segid " " and resid "45 " and name "HN ")
)(
(segid " " and resid "45 " and name "HA ")
)
5.000 5.000 0.000 peak 4814 weight 0.10000E+01 volume 0.11340E+01 ppm1 7.408 ppm2 4.253
ASSI (
(segid " " and resid "46 " and name "HN ")
)(
(segid " " and resid "46 " and name "HA ")
)
2.700 2.700 0.000 peak 5351 weight 0.10000E+01 volume 0.36700E+01 ppm1 8.394 ppm2 4.402
ASSI (
(segid " " and resid "47 " and name "HN ")
)(
(segid " " and resid "47 " and name "HA ")
)
3.300 3.300 0.000 peak 4969 weight 0.10000E+01 volume 0.25250E+01 ppm1 7.079 ppm2 4.397
ASSI (
(segid " " and resid "47 " and name "HE ")
)(
(segid " " and resid "47 " and name "HD2 ")
OR
(segid " " and resid "47 " and name "HD1 ")
)
5.000 5.000 0.000 peak 5612 weight 0.10000E+01 volume 0.35500E+00 ppm1 7.084 ppm2 3.151
ASSI (
(segid " " and resid "48 " and name "HN ")
)(
(segid " " and resid "48 " and name "HA ")
)
5.000 5.000 0.000 peak 5455 weight 0.10000E+01 volume 0.59000E+00 ppm1 7.854 ppm2 5.451
ASSI (
(segid " " and resid "49 " and name "HN ")
)(
(segid " " and resid "49 " and name "HA ")
)
5.000 5.000 0.000 peak 4802 weight 0.10000E+01 volume 0.60900E+00 ppm1 8.976 ppm2 4.682
ASSI (
(segid " " and resid "50 " and name "HN ")
)(
(segid " " and resid "50 " and name "HA ")
)
5.000 5.000 0.000 peak 4959 weight 0.10000E+01 volume 0.65200E+00 ppm1 9.220 ppm2 5.098
ASSI (
(segid " " and resid "51 " and name "HN ")
)(
(segid " " and resid "51 " and name "HA ")
)
5.000 5.000 0.000 peak 4602 weight 0.10000E+01 volume 0.78900E+00 ppm1 9.812 ppm2 4.839
ASSI (
(segid " " and resid "52 " and name "HN ")
)(
(segid " " and resid "52 " and name "HA ")
)
5.000 5.000 0.000 peak 1938 weight 0.10000E+01 volume 0.11520E+01 ppm1 8.684 ppm2 4.749
ASSI (
(segid " " and resid "54 " and name "HN ")
)(
(segid " " and resid "54 " and name "HA ")
)
3.300 3.300 0.000 peak 4750 weight 0.10000E+01 volume 0.17350E+01 ppm1 8.204 ppm2 3.990
ASSI (
(segid " " and resid "55 " and name "HN ")
)(
(segid " " and resid "55 " and name "HA ")
)
5.000 5.000 0.000 peak 5032 weight 0.10000E+01 volume 0.11920E+01 ppm1 7.567 ppm2 4.138
ASSI (
(segid " " and resid "56 " and name "HN ")
)(
(segid " " and resid "56 " and name "HA ")
)
5.000 5.000 0.000 peak 4617 weight 0.10000E+01 volume 0.98700E+00 ppm1 9.025 ppm2 3.592
ASSI (
(segid " " and resid "57 " and name "HN ")
)(
(segid " " and resid "57 " and name "HA ")
)
5.000 5.000 0.000 peak 4658 weight 0.10000E+01 volume 0.13540E+01 ppm1 8.963 ppm2 4.439
ASSI (
(segid " " and resid "57 " and name "HE1 ")
)(
(segid " " and resid "57 " and name "HD1 ")
)
2.700 2.700 0.000 peak 4761 weight 0.10000E+01 volume 0.32040E+01 ppm1 10.308 ppm2 7.611
ASSI (
(segid " " and resid "58 " and name "HN ")
)(
(segid " " and resid "58 " and name "HA ")
)
5.000 5.000 0.000 peak 5622 weight 0.10000E+01 volume 0.76900E+00 ppm1 6.179 ppm2 2.549
ASSI (
(segid " " and resid "59 " and name "HN ")
)(
(segid " " and resid "59 " and name "HA ")
)
5.000 5.000 0.000 peak 5591 weight 0.10000E+01 volume 0.99700E+00 ppm1 7.295 ppm2 3.776
ASSI (
(segid " " and resid "60 " and name "HN ")
)(
(segid " " and resid "60 " and name "HA ")
)
3.300 3.300 0.000 peak 4936 weight 0.10000E+01 volume 0.15940E+01 ppm1 8.702 ppm2 4.287
ASSI (
(segid " " and resid "61 " and name "HN ")
)(
(segid " " and resid "61 " and name "HA ")
)
5.000 5.000 0.000 peak 4729 weight 0.10000E+01 volume 0.13110E+01 ppm1 8.073 ppm2 3.994
ASSI (
(segid " " and resid "62 " and name "HN ")
)(
(segid " " and resid "62 " and name "HA ")
)
5.000 5.000 0.000 peak 4847 weight 0.10000E+01 volume 0.10680E+01 ppm1 8.242 ppm2 3.351
ASSI (
(segid " " and resid "63 " and name "HN ")
)(
(segid " " and resid "63 " and name "HA ")
)
5.000 5.000 0.000 peak 4866 weight 0.10000E+01 volume 0.13490E+01 ppm1 7.704 ppm2 4.040
ASSI (
(segid " " and resid "65 " and name "HN ")
)(
(segid " " and resid "65 " and name "HA ")
)
5.000 5.000 0.000 peak 5150 weight 0.10000E+01 volume 0.12540E+01 ppm1 8.534 ppm2 4.014
ASSI (
(segid " " and resid "66 " and name "HN ")
)(
(segid " " and resid "66 " and name "HA ")
)
5.000 5.000 0.000 peak 5184 weight 0.10000E+01 volume 0.13110E+01 ppm1 8.923 ppm2 4.516
ASSI (
(segid " " and resid "68 " and name "HN ")
)(
(segid " " and resid "68 " and name "HA ")
)
3.300 3.300 0.000 peak 5079 weight 0.10000E+01 volume 0.22360E+01 ppm1 7.908 ppm2 4.069
ASSI (
(segid " " and resid "69 " and name "HN ")
)(
(segid " " and resid "69 " and name "HA ")
)
3.300 3.300 0.000 peak 5515 weight 0.10000E+01 volume 0.17680E+01 ppm1 7.936 ppm2 4.203
ASSI (
(segid " " and resid "70 " and name "HN ")
)(
(segid " " and resid "70 " and name "HA ")
)
3.300 3.300 0.000 peak 5479 weight 0.10000E+01 volume 0.26480E+01 ppm1 7.866 ppm2 4.203
ASSI (
(segid " " and resid "71 " and name "HN ")
)(
(segid " " and resid "71 " and name "HA ")
)
2.700 2.700 0.000 peak 5491 weight 0.10000E+01 volume 0.30020E+01 ppm1 7.782 ppm2 4.202
ASSI (
(segid " " and resid "72 " and name "HN ")
)(
(segid " " and resid "72 " and name "HA ")
)
3.300 3.300 0.000 peak 5096 weight 0.10000E+01 volume 0.15270E+01 ppm1 7.837 ppm2 4.304
ASSI (
(segid " " and resid "73 " and name "HN ")
)(
(segid " " and resid "73 " and name "HA ")
)
3.300 3.300 0.000 peak 5403 weight 0.10000E+01 volume 0.26780E+01 ppm1 7.868 ppm2 4.297
ASSI (
(segid " " and resid "74 " and name "HN ")
)(
(segid " " and resid "74 " and name "HA ")
)
3.300 3.300 0.000 peak 5562 weight 0.10000E+01 volume 0.29400E+01 ppm1 8.162 ppm2 4.300
ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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OR
(segid " " and resid "65 " and name "HD12")
OR
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ASSI (
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OR
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OR
(segid " " and resid "65 " and name "HD11")
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ASSI (
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OR
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OR
(segid " " and resid "65 " and name "HD11")
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ASSI (
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OR
(segid " " and resid "65 " and name "HD11")
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ASSI (
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OR
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OR
(segid " " and resid "65 " and name "HD11")
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ASSI (
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OR
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ASSI (
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ASSI (
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ASSI (
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OR
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OR
(segid " " and resid "51 " and name "HB1 ")
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5.000 5.000 0.000 peak 3235 weight 0.10000E+01 volume 0.57700E+00 ppm1 1.657 ppm2 1.083
ASSI (
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ASSI (
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OR
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ASSI (
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ASSI (
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ASSI (
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OR
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ASSI (
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ASSI (
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ASSI (
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OR
(segid " " and resid "58 " and name "HG11")
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ASSI (
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OR
(segid " " and resid "39 " and name "HG11")
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ASSI (
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OR
(segid " " and resid "39 " and name "HG11")
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ASSI (
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5.000 5.000 0.000 peak 3109 weight 0.10000E+01 volume 0.57900E+00 ppm1 1.263 ppm2 3.917
ASSI (
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ASSI (
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5.000 5.000 0.000 peak 3114 weight 0.10000E+01 volume 0.59000E+00 ppm1 1.267 ppm2 9.030
ASSI (
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ASSI (
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ASSI (
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(segid " " and resid "57 " and name "HD1 ")
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ASSI (
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5.000 5.000 0.000 peak 3913 weight 0.10000E+01 volume 0.99800E+00 ppm1 3.210 ppm2 8.954
ASSI (
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(segid " " and resid "57 " and name "HB1 ")
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2.700 2.700 0.000 peak 3898 weight 0.10000E+01 volume 0.30200E+01 ppm1 3.500 ppm2 3.215
ASSI (
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6.000 6.000 0.000 peak 3112 weight 0.10000E+01 volume 0.14000E+00 ppm1 1.263 ppm2 4.631
ASSI (
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OR
(segid " " and resid "16 " and name "HG21")
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3.300 3.300 0.000 peak 2554 weight 0.10000E+01 volume 0.21150E+01 ppm1 0.529 ppm2 1.394
ASSI (
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6.000 6.000 0.000 peak 2221 weight 0.10000E+01 volume 0.21600E+00 ppm1 0.527 ppm2 3.607
ASSI (
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5.000 5.000 0.000 peak 2223 weight 0.10000E+01 volume 0.37700E+00 ppm1 0.527 ppm2 5.312
ASSI (
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6.000 6.000 0.000 peak 2208 weight 0.10000E+01 volume 0.17800E+00 ppm1 1.459 ppm2 3.611
ASSI (
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5.000 5.000 0.000 peak 2210 weight 0.10000E+01 volume 0.49900E+00 ppm1 1.456 ppm2 5.317
ASSI (
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6.000 6.000 0.000 peak 2211 weight 0.10000E+01 volume 0.21800E+00 ppm1 1.455 ppm2 6.579
ASSI (
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ASSI (
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6.000 6.000 0.000 peak 2220 weight 0.10000E+01 volume 0.15000E+00 ppm1 0.526 ppm2 3.445
ASSI (
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ASSI (
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6.000 6.000 0.000 peak 2212 weight 0.10000E+01 volume 0.15300E+00 ppm1 1.456 ppm2 6.669
ASSI (
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(segid " " and resid "37 " and name "HD2 ")
OR
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6.000 6.000 0.000 peak 3737 weight 0.10000E+01 volume 0.13200E+00 ppm1 1.793 ppm2 3.194
ASSI (
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OR
(segid " " and resid "53 " and name "HG1 ")
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(segid " " and resid "58 " and name "HG11")
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ASSI (
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(segid " " and resid "39 " and name "HD12")
OR
(segid " " and resid "39 " and name "HD11")
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5.000 5.000 0.000 peak 3730 weight 0.10000E+01 volume 0.70500E+00 ppm1 1.799 ppm2 0.681
ASSI (
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(segid " " and resid "53 " and name "HG1 ")
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OR
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5.000 5.000 0.000 peak 3732 weight 0.10000E+01 volume 0.49900E+00 ppm1 1.799 ppm2 1.364
ASSI (
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OR
(segid " " and resid "53 " and name "HG1 ")
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ASSI (
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OR
(segid " " and resid "53 " and name "HG1 ")
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ASSI (
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OR
(segid " " and resid "53 " and name "HG1 ")
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(segid " " and resid "54 " and name "HN ")
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ASSI (
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ASSI (
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5.000 5.000 0.000 peak 3148 weight 0.10000E+01 volume 0.63700E+00 ppm1 1.236 ppm2 9.349
ASSI (
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6.000 6.000 0.000 peak 3144 weight 0.10000E+01 volume 0.25400E+00 ppm1 1.235 ppm2 2.828
ASSI (
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(segid " " and resid "28 " and name "HN ")
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6.000 6.000 0.000 peak 3149 weight 0.10000E+01 volume 0.23100E+00 ppm1 1.239 ppm2 8.689
ASSI (
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6.000 6.000 0.000 peak 3145 weight 0.10000E+01 volume 0.27300E+00 ppm1 1.234 ppm2 2.706
ASSI (
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6.000 6.000 0.000 peak 3146 weight 0.10000E+01 volume 0.27000E+00 ppm1 1.234 ppm2 4.920
ASSI (
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6.000 6.000 0.000 peak 3131 weight 0.10000E+01 volume 0.25700E+00 ppm1 1.371 ppm2 2.713
ASSI (
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6.000 6.000 0.000 peak 3132 weight 0.10000E+01 volume 0.22200E+00 ppm1 1.371 ppm2 2.836
ASSI (
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6.000 6.000 0.000 peak 3133 weight 0.10000E+01 volume 0.19400E+00 ppm1 1.372 ppm2 4.497
ASSI (
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5.000 5.000 0.000 peak 3137 weight 0.10000E+01 volume 0.53600E+00 ppm1 1.372 ppm2 9.346
ASSI (
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ASSI (
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6.000 6.000 0.000 peak 3136 weight 0.10000E+01 volume 0.19300E+00 ppm1 1.372 ppm2 8.688
ASSI (
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5.000 5.000 0.000 peak 3548 weight 0.10000E+01 volume 0.11060E+01 ppm1 1.555 ppm2 7.851
ASSI (
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ASSI (
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6.000 6.000 0.000 peak 2991 weight 0.10000E+01 volume 0.16000E+00 ppm1 1.540 ppm2 4.052
ASSI (
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ASSI (
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ASSI (
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ASSI (
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(segid " " and resid "24 " and name "HD11")
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ASSI (
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ASSI (
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(segid " " and resid "24 " and name "HD11")
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ASSI (
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(segid " " and resid "24 " and name "HD11")
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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(segid " " and resid "24 " and name "HD11")
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ASSI (
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ASSI (
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OR
(segid " " and resid "42 " and name "HN ")
)
6.000 6.000 0.000 peak 2536 weight 0.10000E+01 volume 0.84000E-01 ppm1 0.990 ppm2 8.539
ASSI (
(segid " " and resid "24 " and name "HD13")
OR
(segid " " and resid "24 " and name "HD12")
OR
(segid " " and resid "24 " and name "HD11")
)(
(segid " " and resid "25 " and name "HN ")
)
6.000 6.000 0.000 peak 2537 weight 0.10000E+01 volume 0.66000E-01 ppm1 0.991 ppm2 8.822
ASSI (
(segid " " and resid "23 " and name "HG ")
)(
(segid " " and resid "20 " and name "HB1 ")
)
5.000 5.000 0.000 peak 3396 weight 0.10000E+01 volume 0.43500E+00 ppm1 1.616 ppm2 2.276
ASSI (
(segid " " and resid "23 " and name "HG ")
)(
(segid " " and resid "20 " and name "HD2 ")
)
6.000 6.000 0.000 peak 3246 weight 0.10000E+01 volume 0.17200E+00 ppm1 1.615 ppm2 3.444
ASSI (
(segid " " and resid "23 " and name "HG ")
)(
(segid " " and resid "23 " and name "HN ")
)
5.000 5.000 0.000 peak 2446 weight 0.10000E+01 volume 0.12510E+01 ppm1 1.616 ppm2 7.731
ASSI (
(segid " " and resid "23 " and name "HG ")
)(
(segid " " and resid "23 " and name "HN ")
)
6.000 6.000 0.000 peak 2447 weight 0.10000E+01 volume 0.15300E+00 ppm1 1.613 ppm2 8.434
ASSI (
(segid " " and resid "23 " and name "HG ")
)(
(segid " " and resid "20 " and name "HD1 ")
)
6.000 6.000 0.000 peak 3247 weight 0.10000E+01 volume 0.14800E+00 ppm1 1.614 ppm2 3.610
ASSI (
(segid " " and resid "47 " and name "HG1 ")
)(
(segid " " and resid "45 " and name "HB1 ")
)
5.000 5.000 0.000 peak 2682 weight 0.10000E+01 volume 0.33400E+00 ppm1 1.545 ppm2 2.315
ASSI (
(segid " " and resid "47 " and name "HG2 ")
)(
(segid " " and resid "47 " and name "HE ")
OR
(segid " " and resid "47 " and name "HN ")
)
5.000 5.000 0.000 peak 3508 weight 0.10000E+01 volume 0.56400E+00 ppm1 1.395 ppm2 7.075
ASSI (
(segid " " and resid "47 " and name "HG1 ")
)(
(segid " " and resid "47 " and name "HE ")
)
5.000 5.000 0.000 peak 3501 weight 0.10000E+01 volume 0.51200E+00 ppm1 1.546 ppm2 7.076
ASSI (
(segid " " and resid "47 " and name "HG1 ")
)(
(segid " " and resid "49 " and name "HE2 ")
OR
(segid " " and resid "49 " and name "HE1 ")
)
5.000 5.000 0.000 peak 3502 weight 0.10000E+01 volume 0.40400E+00 ppm1 1.550 ppm2 7.206
ASSI (
(segid " " and resid "47 " and name "HG1 ")
)(
(segid " " and resid "48 " and name "HN ")
)
5.000 5.000 0.000 peak 3503 weight 0.10000E+01 volume 0.38900E+00 ppm1 1.552 ppm2 7.856
ASSI (
(segid " " and resid "47 " and name "HG2 ")
)(
(segid " " and resid "48 " and name "HN ")
)
6.000 6.000 0.000 peak 3510 weight 0.10000E+01 volume 0.23600E+00 ppm1 1.390 ppm2 7.863
ASSI (
(segid " " and resid "20 " and name "HG1 ")
)(
(segid " " and resid "23 " and name "HB2 ")
OR
(segid " " and resid "23 " and name "HB1 ")
OR
(segid " " and resid "19 " and name "HB ")
)
6.000 6.000 0.000 peak 2304 weight 0.10000E+01 volume 0.14300E+00 ppm1 1.976 ppm2 1.334
ASSI (
(segid " " and resid "20 " and name "HG1 ")
)(
(segid " " and resid "19 " and name "HG23")
OR
(segid " " and resid "19 " and name "HG22")
OR
(segid " " and resid "19 " and name "HG21")
)
5.000 5.000 0.000 peak 2302 weight 0.10000E+01 volume 0.34000E+00 ppm1 1.978 ppm2 0.754
ASSI (
(segid " " and resid "20 " and name "HG1 ")
)(
(segid " " and resid "23 " and name "HN ")
)
6.000 6.000 0.000 peak 2312 weight 0.10000E+01 volume 0.11400E+00 ppm1 1.976 ppm2 7.739
ASSI (
(segid " " and resid "20 " and name "HG2 ")
)(
(segid " " and resid "23 " and name "HN ")
)
6.000 6.000 0.000 peak 2322 weight 0.10000E+01 volume 0.10600E+00 ppm1 1.802 ppm2 7.742
ASSI (
(segid " " and resid "67 " and name "HG1 ")
)(
(segid " " and resid "67 " and name "HN ")
)
5.000 5.000 0.000 peak 2321 weight 0.10000E+01 volume 0.88500E+00 ppm1 1.804 ppm2 7.920
ASSI (
(segid " " and resid "20 " and name "HG2 ")
)(
(segid " " and resid "23 " and name "HN ")
)
6.000 6.000 0.000 peak 2323 weight 0.10000E+01 volume 0.13800E+00 ppm1 1.800 ppm2 8.427
ASSI (
(segid " " and resid "20 " and name "HG1 ")
)(
(segid " " and resid "23 " and name "HN ")
)
6.000 6.000 0.000 peak 2313 weight 0.10000E+01 volume 0.10200E+00 ppm1 1.977 ppm2 8.436
ASSI (
(segid " " and resid "67 " and name "HG2 ")
)(
(segid " " and resid "67 " and name "HN ")
)
5.000 5.000 0.000 peak 4360 weight 0.10000E+01 volume 0.70500E+00 ppm1 1.637 ppm2 7.921
ASSI (
(segid " " and resid "47 " and name "HG2 ")
)(
(segid " " and resid "45 " and name "HG2 ")
OR
(segid " " and resid "45 " and name "HB1 ")
)
6.000 6.000 0.000 peak 2681 weight 0.10000E+01 volume 0.18900E+00 ppm1 1.391 ppm2 2.312
ASSI (
(segid " " and resid "56 " and name "HB2 ")
)(
(segid " " and resid "56 " and name "HE21")
)
6.000 6.000 0.000 peak 3880 weight 0.10000E+01 volume 0.16300E+00 ppm1 2.256 ppm2 7.915
ASSI (
(segid " " and resid "56 " and name "HB1 ")
)(
(segid " " and resid "55 " and name "HA ")
)
5.000 5.000 0.000 peak 3885 weight 0.10000E+01 volume 0.30800E+00 ppm1 2.132 ppm2 4.151
ASSI (
(segid " " and resid "56 " and name "HB2 ")
)(
(segid " " and resid "55 " and name "HA ")
)
6.000 6.000 0.000 peak 3879 weight 0.10000E+01 volume 0.24900E+00 ppm1 2.257 ppm2 4.156
ASSI (
(segid " " and resid "56 " and name "HB1 ")
)(
(segid " " and resid "56 " and name "HE21")
)
6.000 6.000 0.000 peak 3886 weight 0.10000E+01 volume 0.22400E+00 ppm1 2.133 ppm2 7.917
ASSI (
(segid " " and resid "56 " and name "HB2 ")
)(
(segid " " and resid "56 " and name "HN ")
)
5.000 5.000 0.000 peak 3881 weight 0.10000E+01 volume 0.92500E+00 ppm1 2.257 ppm2 9.006
ASSI (
(segid " " and resid "56 " and name "HB1 ")
)(
(segid " " and resid "56 " and name "HN ")
)
5.000 5.000 0.000 peak 3887 weight 0.10000E+01 volume 0.13900E+01 ppm1 2.134 ppm2 9.010
ASSI (
(segid " " and resid "65 " and name "HG ")
)(
(segid " " and resid "64 " and name "HN ")
)
6.000 6.000 0.000 peak 4306 weight 0.10000E+01 volume 0.12100E+00 ppm1 1.863 ppm2 8.127
ASSI (
(segid " " and resid "65 " and name "HG ")
)(
(segid " " and resid "24 " and name "HD13")
OR
(segid " " and resid "24 " and name "HD12")
OR
(segid " " and resid "24 " and name "HD11")
)
6.000 6.000 0.000 peak 3121 weight 0.10000E+01 volume 0.20900E+00 ppm1 1.873 ppm2 0.994
ASSI (
(segid " " and resid "65 " and name "HG ")
)(
(segid " " and resid "61 " and name "HB3 ")
OR
(segid " " and resid "61 " and name "HB2 ")
OR
(segid " " and resid "61 " and name "HB1 ")
)
6.000 6.000 0.000 peak 3130 weight 0.10000E+01 volume 0.10800E+00 ppm1 1.874 ppm2 1.443
ASSI (
(segid " " and resid "65 " and name "HG ")
)(
(segid " " and resid "64 " and name "HB1 ")
OR
(segid " " and resid "62 " and name "HA ")
)
5.000 5.000 0.000 peak 4299 weight 0.10000E+01 volume 0.42300E+00 ppm1 1.865 ppm2 3.360
ASSI (
(segid " " and resid "65 " and name "HG ")
)(
(segid " " and resid "27 " and name "HD2 ")
OR
(segid " " and resid "27 " and name "HD1 ")
)
6.000 6.000 0.000 peak 4302 weight 0.10000E+01 volume 0.20800E+00 ppm1 1.867 ppm2 6.710
ASSI (
(segid " " and resid "65 " and name "HG ")
)(
(segid " " and resid "27 " and name "HE2 ")
OR
(segid " " and resid "27 " and name "HE1 ")
)
6.000 6.000 0.000 peak 4303 weight 0.10000E+01 volume 0.11100E+00 ppm1 1.862 ppm2 6.823
ASSI (
(segid " " and resid "65 " and name "HG ")
)(
(segid " " and resid "65 " and name "HN ")
)
5.000 5.000 0.000 peak 4305 weight 0.10000E+01 volume 0.10120E+01 ppm1 1.865 ppm2 8.527
ASSI (
(segid " " and resid "65 " and name "HG ")
)(
(segid " " and resid "66 " and name "HN ")
)
6.000 6.000 0.000 peak 4304 weight 0.10000E+01 volume 0.16900E+00 ppm1 1.865 ppm2 8.910
ASSI (
(segid " " and resid "41 " and name "HD13")
OR
(segid " " and resid "41 " and name "HD12")
OR
(segid " " and resid "41 " and name "HD11")
)(
(segid " " and resid "49 " and name "HB1 ")
)
6.000 6.000 0.000 peak 3254 weight 0.10000E+01 volume 0.12900E+00 ppm1 0.845 ppm2 3.107
ASSI (
(segid " " and resid "41 " and name "HD13")
OR
(segid " " and resid "41 " and name "HD12")
OR
(segid " " and resid "41 " and name "HD11")
)(
(segid " " and resid "58 " and name "HG13")
OR
(segid " " and resid "58 " and name "HG12")
OR
(segid " " and resid "58 " and name "HG11")
OR
(segid " " and resid "19 " and name "HD13")
OR
(segid " " and resid "19 " and name "HD12")
OR
(segid " " and resid "19 " and name "HD11")
)
5.000 5.000 0.000 peak 3244 weight 0.10000E+01 volume 0.13960E+01 ppm1 0.845 ppm2 0.242
ASSI (
(segid " " and resid "41 " and name "HD13")
OR
(segid " " and resid "41 " and name "HD12")
OR
(segid " " and resid "41 " and name "HD11")
)(
(segid " " and resid "61 " and name "HB3 ")
OR
(segid " " and resid "61 " and name "HB2 ")
OR
(segid " " and resid "61 " and name "HB1 ")
OR
(segid " " and resid "16 " and name "HG23")
OR
(segid " " and resid "16 " and name "HG22")
OR
(segid " " and resid "16 " and name "HG21")
)
3.300 3.300 0.000 peak 2479 weight 0.10000E+01 volume 0.19700E+01 ppm1 0.846 ppm2 1.398
ASSI (
(segid " " and resid "41 " and name "HD13")
OR
(segid " " and resid "41 " and name "HD12")
OR
(segid " " and resid "41 " and name "HD11")
)(
(segid " " and resid "58 " and name "HA ")
OR
(segid " " and resid "49 " and name "HB2 ")
)
5.000 5.000 0.000 peak 3253 weight 0.10000E+01 volume 0.55000E+00 ppm1 0.843 ppm2 2.563
ASSI (
(segid " " and resid "41 " and name "HD13")
OR
(segid " " and resid "41 " and name "HD12")
OR
(segid " " and resid "41 " and name "HD11")
)(
(segid " " and resid "51 " and name "HA ")
)
6.000 6.000 0.000 peak 3255 weight 0.10000E+01 volume 0.13300E+00 ppm1 0.845 ppm2 4.851
ASSI (
(segid " " and resid "41 " and name "HD13")
OR
(segid " " and resid "41 " and name "HD12")
OR
(segid " " and resid "41 " and name "HD11")
)(
(segid " " and resid "19 " and name "HN ")
)
6.000 6.000 0.000 peak 3257 weight 0.10000E+01 volume 0.14100E+00 ppm1 0.844 ppm2 5.308
ASSI (
(segid " " and resid "41 " and name "HD13")
OR
(segid " " and resid "41 " and name "HD12")
OR
(segid " " and resid "41 " and name "HD11")
)(
(segid " " and resid "57 " and name "HZ3 ")
)
5.000 5.000 0.000 peak 3258 weight 0.10000E+01 volume 0.13470E+01 ppm1 0.843 ppm2 6.675
ASSI (
(segid " " and resid "41 " and name "HD13")
OR
(segid " " and resid "41 " and name "HD12")
OR
(segid " " and resid "41 " and name "HD11")
)(
(segid " " and resid "49 " and name "HD2 ")
OR
(segid " " and resid "49 " and name "HD1 ")
)
6.000 6.000 0.000 peak 3260 weight 0.10000E+01 volume 0.11300E+00 ppm1 0.847 ppm2 7.155
ASSI (
(segid " " and resid "41 " and name "HD13")
OR
(segid " " and resid "41 " and name "HD12")
OR
(segid " " and resid "41 " and name "HD11")
)(
(segid " " and resid "57 " and name "HZ2 ")
)
5.000 5.000 0.000 peak 3261 weight 0.10000E+01 volume 0.47800E+00 ppm1 0.844 ppm2 7.326
ASSI (
(segid " " and resid "41 " and name "HD13")
OR
(segid " " and resid "41 " and name "HD12")
OR
(segid " " and resid "41 " and name "HD11")
)(
(segid " " and resid "41 " and name "HN ")
)
6.000 6.000 0.000 peak 3262 weight 0.10000E+01 volume 0.21100E+00 ppm1 0.843 ppm2 9.412
ASSI (
(segid " " and resid "45 " and name "HB2 ")
)(
(segid " " and resid "46 " and name "HN ")
)
6.000 6.000 0.000 peak 3445 weight 0.10000E+01 volume 0.22200E+00 ppm1 1.790 ppm2 8.396
ASSI (
(segid " " and resid "56 " and name "HB2 ")
)(
(segid " " and resid "58 " and name "HN ")
)
6.000 6.000 0.000 peak 3432 weight 0.10000E+01 volume 0.23500E+00 ppm1 2.304 ppm2 6.164
ASSI (
(segid " " and resid "45 " and name "HB2 ")
)(
(segid " " and resid "47 " and name "HA ")
OR
(segid " " and resid "46 " and name "HA ")
)
6.000 6.000 0.000 peak 3441 weight 0.10000E+01 volume 0.13300E+00 ppm1 1.791 ppm2 4.397
ASSI (
(segid " " and resid "44 " and name "HG2 ")
OR
(segid " " and resid "44 " and name "HG1 ")
)(
(segid " " and resid "23 " and name "HA ")
)
5.000 5.000 0.000 peak 2834 weight 0.10000E+01 volume 0.80900E+00 ppm1 1.576 ppm2 4.251
ASSI (
(segid " " and resid "44 " and name "HG2 ")
OR
(segid " " and resid "44 " and name "HG1 ")
)(
(segid " " and resid "43 " and name "HB ")
)
6.000 6.000 0.000 peak 1885 weight 0.10000E+01 volume 0.20700E+00 ppm1 1.580 ppm2 4.860
ASSI (
(segid " " and resid "44 " and name "HG2 ")
OR
(segid " " and resid "44 " and name "HG1 ")
)(
(segid " " and resid "43 " and name "HA ")
)
6.000 6.000 0.000 peak 3420 weight 0.10000E+01 volume 0.17000E+00 ppm1 1.577 ppm2 5.457
ASSI (
(segid " " and resid "44 " and name "HG2 ")
OR
(segid " " and resid "44 " and name "HG1 ")
)(
(segid " " and resid "45 " and name "HN ")
)
5.000 5.000 0.000 peak 3421 weight 0.10000E+01 volume 0.33300E+00 ppm1 1.578 ppm2 7.410
ASSI (
(segid " " and resid "44 " and name "HG2 ")
OR
(segid " " and resid "44 " and name "HG1 ")
)(
(segid " " and resid "44 " and name "HN ")
)
5.000 5.000 0.000 peak 3422 weight 0.10000E+01 volume 0.11250E+01 ppm1 1.580 ppm2 8.651
ASSI (
(segid " " and resid "45 " and name "HB1 ")
)(
(segid " " and resid "43 " and name "HG23")
OR
(segid " " and resid "43 " and name "HG22")
OR
(segid " " and resid "43 " and name "HG21")
)
6.000 6.000 0.000 peak 3425 weight 0.10000E+01 volume 0.16300E+00 ppm1 2.308 ppm2 1.387
ASSI (
(segid " " and resid "45 " and name "HB1 ")
)(
(segid " " and resid "47 " and name "HN ")
)
6.000 6.000 0.000 peak 3433 weight 0.10000E+01 volume 0.12300E+00 ppm1 2.307 ppm2 7.071
ASSI (
(segid " " and resid "45 " and name "HB2 ")
)(
(segid " " and resid "47 " and name "HN ")
)
6.000 6.000 0.000 peak 3443 weight 0.10000E+01 volume 0.19500E+00 ppm1 1.785 ppm2 7.076
ASSI (
(segid " " and resid "45 " and name "HB2 ")
)(
(segid " " and resid "45 " and name "HN ")
)
5.000 5.000 0.000 peak 3444 weight 0.10000E+01 volume 0.11010E+01 ppm1 1.789 ppm2 7.409
ASSI (
(segid " " and resid "45 " and name "HB1 ")
)(
(segid " " and resid "45 " and name "HN ")
)
5.000 5.000 0.000 peak 3434 weight 0.10000E+01 volume 0.65800E+00 ppm1 2.307 ppm2 7.410
ASSI (
(segid " " and resid "45 " and name "HB1 ")
)(
(segid " " and resid "46 " and name "HN ")
)
6.000 6.000 0.000 peak 3435 weight 0.10000E+01 volume 0.10100E+00 ppm1 2.308 ppm2 8.390
ASSI (
(segid " " and resid "44 " and name "HG2 ")
OR
(segid " " and resid "44 " and name "HG1 ")
)(
(segid " " and resid "25 " and name "HA ")
OR
(segid " " and resid "24 " and name "HA ")
)
6.000 6.000 0.000 peak 3419 weight 0.10000E+01 volume 0.90000E-01 ppm1 1.578 ppm2 4.684
ASSI (
(segid " " and resid "56 " and name "HB2 ")
OR
(segid " " and resid "45 " and name "HB1 ")
)(
(segid " " and resid "57 " and name "HB1 ")
OR
(segid " " and resid "47 " and name "HD2 ")
OR
(segid " " and resid "47 " and name "HD1 ")
)
6.000 6.000 0.000 peak 1729 weight 0.10000E+01 volume 0.12700E+00 ppm1 2.302 ppm2 3.186
ASSI (
(segid " " and resid "10 " and name "HG12")
)(
(segid " " and resid "10 " and name "HD13")
OR
(segid " " and resid "10 " and name "HD12")
OR
(segid " " and resid "10 " and name "HD11")
)
2.700 2.700 0.000 peak 6652 weight 0.10000E+01 volume 0.55810E+01 ppm1 0.830 ppm2 0.751
ASSI (
(segid " " and resid "10 " and name "HG11")
)(
(segid " " and resid "48 " and name "HB1 ")
OR
(segid " " and resid "11 " and name "HG23")
OR
(segid " " and resid "11 " and name "HG22")
)
6.000 6.000 0.000 peak 2880 weight 0.10000E+01 volume 0.27300E+00 ppm1 1.452 ppm2 0.984
ASSI (
(segid " " and resid "10 " and name "HG11")
)(
(segid " " and resid "11 " and name "HA ")
)
6.000 6.000 0.000 peak 1824 weight 0.10000E+01 volume 0.79000E-01 ppm1 1.451 ppm2 4.477
ASSI (
(segid " " and resid "10 " and name "HG11")
)(
(segid " " and resid "10 " and name "HN ")
)
6.000 6.000 0.000 peak 1825 weight 0.10000E+01 volume 0.18400E+00 ppm1 1.449 ppm2 7.689
ASSI (
(segid " " and resid "10 " and name "HG12")
)(
(segid " " and resid "10 " and name "HN ")
)
6.000 6.000 0.000 peak 1830 weight 0.10000E+01 volume 0.14100E+00 ppm1 0.826 ppm2 7.694
ASSI (
(segid " " and resid "10 " and name "HG12")
)(
(segid " " and resid "11 " and name "HN ")
)
5.000 5.000 0.000 peak 1831 weight 0.10000E+01 volume 0.80000E+00 ppm1 0.828 ppm2 8.199
ASSI (
(segid " " and resid "10 " and name "HG11")
)(
(segid " " and resid "11 " and name "HN ")
)
5.000 5.000 0.000 peak 1826 weight 0.10000E+01 volume 0.94200E+00 ppm1 1.453 ppm2 8.200
ASSI (
(segid " " and resid "63 " and name "HB2 ")
OR
(segid " " and resid "63 " and name "HB1 ")
)(
(segid " " and resid "60 " and name "HB2 ")
OR
(segid " " and resid "60 " and name "HB1 ")
)
5.000 5.000 0.000 peak 4214 weight 0.10000E+01 volume 0.38600E+00 ppm1 2.124 ppm2 2.687
ASSI (
(segid " " and resid "63 " and name "HB2 ")
OR
(segid " " and resid "63 " and name "HB1 ")
)(
(segid " " and resid "67 " and name "HD2 ")
OR
(segid " " and resid "67 " and name "HD1 ")
)
6.000 6.000 0.000 peak 4218 weight 0.10000E+01 volume 0.79000E-01 ppm1 2.129 ppm2 3.151
ASSI (
(segid " " and resid "63 " and name "HB2 ")
)(
(segid " " and resid "59 " and name "HA ")
)
6.000 6.000 0.000 peak 4220 weight 0.10000E+01 volume 0.10400E+00 ppm1 2.130 ppm2 3.789
ASSI (
(segid " " and resid "63 " and name "HB1 ")
)(
(segid " " and resid "64 " and name "HA ")
)
6.000 6.000 0.000 peak 4223 weight 0.10000E+01 volume 0.29400E+00 ppm1 2.128 ppm2 4.184
ASSI (
(segid " " and resid "63 " and name "HB2 ")
)(
(segid " " and resid "63 " and name "HN ")
)
3.300 3.300 0.000 peak 4224 weight 0.10000E+01 volume 0.25670E+01 ppm1 2.128 ppm2 7.715
ASSI (
(segid " " and resid "63 " and name "HB2 ")
OR
(segid " " and resid "63 " and name "HB1 ")
)(
(segid " " and resid "64 " and name "HN ")
)
5.000 5.000 0.000 peak 4225 weight 0.10000E+01 volume 0.11310E+01 ppm1 2.124 ppm2 8.133
ASSI (
(segid " " and resid "63 " and name "HB2 ")
OR
(segid " " and resid "63 " and name "HB1 ")
)(
(segid " " and resid "62 " and name "HN ")
)
6.000 6.000 0.000 peak 4226 weight 0.10000E+01 volume 0.24900E+00 ppm1 2.133 ppm2 8.255
ASSI (
(segid " " and resid "63 " and name "HB2 ")
OR
(segid " " and resid "63 " and name "HB1 ")
)(
(segid " " and resid "64 " and name "HB1 ")
OR
(segid " " and resid "62 " and name "HA ")
)
6.000 6.000 0.000 peak 4219 weight 0.10000E+01 volume 0.25700E+00 ppm1 2.127 ppm2 3.342
ASSI (
(segid " " and resid "63 " and name "HB2 ")
OR
(segid " " and resid "63 " and name "HB1 ")
)(
(segid " " and resid "66 " and name "HB2 ")
)
6.000 6.000 0.000 peak 4213 weight 0.10000E+01 volume 0.14800E+00 ppm1 2.127 ppm2 2.893
ASSI (
(segid " " and resid "63 " and name "HB2 ")
OR
(segid " " and resid "63 " and name "HB1 ")
)(
(segid " " and resid "65 " and name "HN ")
)
6.000 6.000 0.000 peak 4227 weight 0.10000E+01 volume 0.13300E+00 ppm1 2.132 ppm2 8.526
ASSI (
(segid " " and resid "54 " and name "HD2 ")
OR
(segid " " and resid "54 " and name "HD1 ")
)(
(segid " " and resid "59 " and name "HE2 ")
OR
(segid " " and resid "59 " and name "HE1 ")
)
6.000 6.000 0.000 peak 3786 weight 0.10000E+01 volume 0.12900E+00 ppm1 1.631 ppm2 2.807
ASSI (
(segid " " and resid "64 " and name "HB1 ")
)(
(segid " " and resid "65 " and name "HN ")
)
5.000 5.000 0.000 peak 4247 weight 0.10000E+01 volume 0.69800E+00 ppm1 3.355 ppm2 8.528
ASSI (
(segid " " and resid "64 " and name "HB2 ")
)(
(segid " " and resid "64 " and name "HN ")
)
5.000 5.000 0.000 peak 4257 weight 0.10000E+01 volume 0.14130E+01 ppm1 3.281 ppm2 8.135
ASSI (
(segid " " and resid "54 " and name "HD2 ")
OR
(segid " " and resid "54 " and name "HD1 ")
)(
(segid " " and resid "54 " and name "HN ")
)
6.000 6.000 0.000 peak 3788 weight 0.10000E+01 volume 0.28600E+00 ppm1 1.629 ppm2 8.201
ASSI (
(segid " " and resid "64 " and name "HB1 ")
)(
(segid " " and resid "64 " and name "HN ")
)
3.300 3.300 0.000 peak 4248 weight 0.10000E+01 volume 0.16450E+01 ppm1 3.355 ppm2 8.134
ASSI (
(segid " " and resid "64 " and name "HB1 ")
)(
(segid " " and resid "65 " and name "HG ")
OR
(segid " " and resid "21 " and name "HB ")
)
6.000 6.000 0.000 peak 4241 weight 0.10000E+01 volume 0.24200E+00 ppm1 3.355 ppm2 1.889
ASSI (
(segid " " and resid "64 " and name "HB2 ")
)(
(segid " " and resid "65 " and name "HN ")
)
5.000 5.000 0.000 peak 4258 weight 0.10000E+01 volume 0.51400E+00 ppm1 3.287 ppm2 8.528
ASSI (
(segid " " and resid "64 " and name "HB2 ")
)(
(segid " " and resid "65 " and name "HG ")
)
6.000 6.000 0.000 peak 4252 weight 0.10000E+01 volume 0.22700E+00 ppm1 3.287 ppm2 1.885
ASSI (
(segid " " and resid "64 " and name "HB1 ")
)(
(segid " " and resid "65 " and name "HD23")
OR
(segid " " and resid "21 " and name "HG23")
OR
(segid " " and resid "21 " and name "HG22")
OR
(segid " " and resid "21 " and name "HG21")
)
5.000 5.000 0.000 peak 4238 weight 0.10000E+01 volume 0.34000E+00 ppm1 3.358 ppm2 0.724
ASSI (
(segid " " and resid "64 " and name "HB2 ")
)(
(segid " " and resid "61 " and name "HA ")
)
5.000 5.000 0.000 peak 4254 weight 0.10000E+01 volume 0.81900E+00 ppm1 3.285 ppm2 4.017
ASSI (
(segid " " and resid "64 " and name "HB1 ")
)(
(segid " " and resid "61 " and name "HB3 ")
OR
(segid " " and resid "61 " and name "HB2 ")
OR
(segid " " and resid "61 " and name "HB1 ")
)
6.000 6.000 0.000 peak 4240 weight 0.10000E+01 volume 0.20200E+00 ppm1 3.355 ppm2 1.425
ASSI (
(segid " " and resid "64 " and name "HB2 ")
)(
(segid " " and resid "65 " and name "HD23")
OR
(segid " " and resid "21 " and name "HG23")
OR
(segid " " and resid "21 " and name "HG22")
OR
(segid " " and resid "21 " and name "HG21")
)
5.000 5.000 0.000 peak 4249 weight 0.10000E+01 volume 0.30900E+00 ppm1 3.286 ppm2 0.726
ASSI (
(segid " " and resid "64 " and name "HB2 ")
)(
(segid " " and resid "65 " and name "HB2 ")
OR
(segid " " and resid "63 " and name "HB1 ")
)
6.000 6.000 0.000 peak 4253 weight 0.10000E+01 volume 0.15100E+00 ppm1 3.287 ppm2 2.125
ASSI (
(segid " " and resid "68 " and name "HB2 ")
)(
(segid " " and resid "65 " and name "HD23")
OR
(segid " " and resid "65 " and name "HD22")
OR
(segid " " and resid "65 " and name "HD21")
)
5.000 5.000 0.000 peak 4374 weight 0.10000E+01 volume 0.30000E+00 ppm1 2.031 ppm2 0.754
ASSI (
(segid " " and resid "68 " and name "HB1 ")
)(
(segid " " and resid "65 " and name "HD23")
OR
(segid " " and resid "65 " and name "HD22")
OR
(segid " " and resid "65 " and name "HD21")
)
6.000 6.000 0.000 peak 4371 weight 0.10000E+01 volume 0.22000E+00 ppm1 2.117 ppm2 0.757
ASSI (
(segid " " and resid "68 " and name "HB2 ")
)(
(segid " " and resid "69 " and name "HN ")
OR
(segid " " and resid "68 " and name "HN ")
)
3.300 3.300 0.000 peak 4376 weight 0.10000E+01 volume 0.20290E+01 ppm1 2.031 ppm2 7.904
ASSI (
(segid " " and resid "68 " and name "HB1 ")
)(
(segid " " and resid "69 " and name "HN ")
OR
(segid " " and resid "68 " and name "HN ")
)
3.300 3.300 0.000 peak 4373 weight 0.10000E+01 volume 0.19000E+01 ppm1 2.118 ppm2 7.906
ASSI (
(segid " " and resid "64 " and name "HB1 ")
)(
(segid " " and resid "61 " and name "HA ")
)
5.000 5.000 0.000 peak 4243 weight 0.10000E+01 volume 0.92100E+00 ppm1 3.355 ppm2 4.022
ASSI (
(segid " " and resid "64 " and name "HB1 ")
)(
(segid " " and resid "65 " and name "HB2 ")
OR
(segid " " and resid "63 " and name "HB1 ")
)
6.000 6.000 0.000 peak 4242 weight 0.10000E+01 volume 0.22600E+00 ppm1 3.355 ppm2 2.130
ASSI (
(segid " " and resid "14 " and name "HD2 ")
OR
(segid " " and resid "14 " and name "HD1 ")
)(
(segid " " and resid "15 " and name "HN ")
)
6.000 6.000 0.000 peak 1979 weight 0.10000E+01 volume 0.96000E-01 ppm1 1.693 ppm2 8.815
ASSI (
(segid " " and resid "14 " and name "HD2 ")
OR
(segid " " and resid "14 " and name "HD1 ")
)(
(segid " " and resid "15 " and name "HE3 ")
OR
(segid " " and resid "15 " and name "HE2 ")
OR
(segid " " and resid "15 " and name "HE1 ")
)
5.000 5.000 0.000 peak 6714 weight 0.10000E+01 volume 0.10350E+01 ppm1 1.702 ppm2 1.922
ASSI (
(segid " " and resid "29 " and name "HB2 ")
)(
(segid " " and resid "30 " and name "HN ")
)
5.000 5.000 0.000 peak 2767 weight 0.10000E+01 volume 0.39900E+00 ppm1 1.987 ppm2 8.684
ASSI (
(segid " " and resid "29 " and name "HB2 ")
)(
(segid " " and resid "29 " and name "HN ")
)
5.000 5.000 0.000 peak 2768 weight 0.10000E+01 volume 0.11290E+01 ppm1 1.993 ppm2 9.083
ASSI (
(segid " " and resid "29 " and name "HB1 ")
)(
(segid " " and resid "30 " and name "HN ")
)
5.000 5.000 0.000 peak 2763 weight 0.10000E+01 volume 0.40200E+00 ppm1 2.165 ppm2 8.682
ASSI (
(segid " " and resid "29 " and name "HB2 ")
)(
(segid " " and resid "39 " and name "HD13")
OR
(segid " " and resid "39 " and name "HD12")
OR
(segid " " and resid "39 " and name "HD11")
)
5.000 5.000 0.000 peak 2764 weight 0.10000E+01 volume 0.39200E+00 ppm1 1.992 ppm2 0.689
ASSI (
(segid " " and resid "29 " and name "HB1 ")
)(
(segid " " and resid "29 " and name "HN ")
)
5.000 5.000 0.000 peak 2762 weight 0.10000E+01 volume 0.99500E+00 ppm1 2.158 ppm2 9.081
ASSI (
(segid " " and resid "36 " and name "HD2 ")
OR
(segid " " and resid "36 " and name "HD1 ")
)(
(segid " " and resid "36 " and name "HN ")
)
6.000 6.000 0.000 peak 2973 weight 0.10000E+01 volume 0.14200E+00 ppm1 1.573 ppm2 8.029
ASSI (
(segid " " and resid "37 " and name "HB2 ")
OR
(segid " " and resid "37 " and name "HB1 ")
)(
(segid " " and resid "36 " and name "HA ")
OR
(segid " " and resid "32 " and name "HA ")
)
5.000 5.000 0.000 peak 2987 weight 0.10000E+01 volume 0.45500E+00 ppm1 1.719 ppm2 4.054
ASSI (
(segid " " and resid "37 " and name "HB2 ")
OR
(segid " " and resid "37 " and name "HB1 ")
)(
(segid " " and resid "38 " and name "HN ")
)
5.000 5.000 0.000 peak 2989 weight 0.10000E+01 volume 0.45400E+00 ppm1 1.719 ppm2 7.815
ASSI (
(segid " " and resid "37 " and name "HB2 ")
OR
(segid " " and resid "37 " and name "HB1 ")
)(
(segid " " and resid "37 " and name "HN ")
)
3.300 3.300 0.000 peak 2988 weight 0.10000E+01 volume 0.16730E+01 ppm1 1.719 ppm2 8.300
ASSI (
(segid " " and resid "18 " and name "HD2 ")
OR
(segid " " and resid "18 " and name "HD1 ")
)(
(segid " " and resid "57 " and name "HB1 ")
)
5.000 5.000 0.000 peak 2159 weight 0.10000E+01 volume 0.31600E+00 ppm1 1.255 ppm2 3.212
ASSI (
(segid " " and resid "18 " and name "HD2 ")
OR
(segid " " and resid "18 " and name "HD1 ")
)(
(segid " " and resid "57 " and name "HB2 ")
)
5.000 5.000 0.000 peak 2151 weight 0.10000E+01 volume 0.30300E+00 ppm1 1.291 ppm2 3.505
ASSI (
(segid " " and resid "18 " and name "HD2 ")
OR
(segid " " and resid "18 " and name "HD1 ")
)(
(segid " " and resid "19 " and name "HN ")
)
6.000 6.000 0.000 peak 2161 weight 0.10000E+01 volume 0.12200E+00 ppm1 1.255 ppm2 5.312
ASSI (
(segid " " and resid "18 " and name "HD2 ")
OR
(segid " " and resid "18 " and name "HD1 ")
)(
(segid " " and resid "57 " and name "HE3 ")
)
6.000 6.000 0.000 peak 2164 weight 0.10000E+01 volume 0.75000E-01 ppm1 1.271 ppm2 7.333
ASSI (
(segid " " and resid "18 " and name "HD2 ")
OR
(segid " " and resid "18 " and name "HD1 ")
)(
(segid " " and resid "18 " and name "HN ")
)
6.000 6.000 0.000 peak 2162 weight 0.10000E+01 volume 0.23800E+00 ppm1 1.253 ppm2 7.497
ASSI (
(segid " " and resid "18 " and name "HD2 ")
OR
(segid " " and resid "18 " and name "HD1 ")
)(
(segid " " and resid "57 " and name "HD1 ")
)
6.000 6.000 0.000 peak 2163 weight 0.10000E+01 volume 0.10200E+00 ppm1 1.264 ppm2 7.633
ASSI (
(segid " " and resid "62 " and name "HG1 ")
)(
(segid " " and resid "62 " and name "HG2 ")
)
2.700 2.700 0.000 peak 4157 weight 0.10000E+01 volume 0.33300E+01 ppm1 2.024 ppm2 0.436
ASSI (
(segid " " and resid "62 " and name "HG1 ")
)(
(segid " " and resid "41 " and name "HD23")
OR
(segid " " and resid "41 " and name "HD22")
OR
(segid " " and resid "41 " and name "HD21")
OR
(segid " " and resid "39 " and name "HG23")
OR
(segid " " and resid "39 " and name "HG21")
)
5.000 5.000 0.000 peak 4158 weight 0.10000E+01 volume 0.70400E+00 ppm1 2.024 ppm2 0.707
ASSI (
(segid " " and resid "62 " and name "HG2 ")
)(
(segid " " and resid "41 " and name "HD23")
OR
(segid " " and resid "41 " and name "HD22")
OR
(segid " " and resid "41 " and name "HD21")
OR
(segid " " and resid "39 " and name "HG23")
OR
(segid " " and resid "39 " and name "HG21")
)
5.000 5.000 0.000 peak 4168 weight 0.10000E+01 volume 0.58400E+00 ppm1 0.430 ppm2 0.720
ASSI (
(segid " " and resid "62 " and name "HG2 ")
)(
(segid " " and resid "27 " and name "HB1 ")
)
6.000 6.000 0.000 peak 4175 weight 0.10000E+01 volume 0.14400E+00 ppm1 0.426 ppm2 2.559
ASSI (
(segid " " and resid "62 " and name "HG1 ")
)(
(segid " " and resid "59 " and name "HA ")
)
6.000 6.000 0.000 peak 4161 weight 0.10000E+01 volume 0.16300E+00 ppm1 2.023 ppm2 3.789
ASSI (
(segid " " and resid "62 " and name "HG1 ")
)(
(segid " " and resid "27 " and name "HD2 ")
OR
(segid " " and resid "27 " and name "HD1 ")
)
6.000 6.000 0.000 peak 4162 weight 0.10000E+01 volume 0.24400E+00 ppm1 2.026 ppm2 6.705
ASSI (
(segid " " and resid "62 " and name "HG1 ")
)(
(segid " " and resid "27 " and name "HE2 ")
OR
(segid " " and resid "27 " and name "HE1 ")
)
6.000 6.000 0.000 peak 4163 weight 0.10000E+01 volume 0.21100E+00 ppm1 2.029 ppm2 6.820
ASSI (
(segid " " and resid "62 " and name "HG2 ")
)(
(segid " " and resid "63 " and name "HN ")
)
6.000 6.000 0.000 peak 4180 weight 0.10000E+01 volume 0.13500E+00 ppm1 0.424 ppm2 7.709
ASSI (
(segid " " and resid "62 " and name "HG1 ")
)(
(segid " " and resid "63 " and name "HN ")
)
6.000 6.000 0.000 peak 4164 weight 0.10000E+01 volume 0.23200E+00 ppm1 2.026 ppm2 7.711
ASSI (
(segid " " and resid "62 " and name "HG1 ")
)(
(segid " " and resid "64 " and name "HN ")
OR
(segid " " and resid "61 " and name "HN ")
)
6.000 6.000 0.000 peak 4165 weight 0.10000E+01 volume 0.15900E+00 ppm1 2.029 ppm2 8.082
ASSI (
(segid " " and resid "62 " and name "HG2 ")
)(
(segid " " and resid "62 " and name "HN ")
)
5.000 5.000 0.000 peak 4181 weight 0.10000E+01 volume 0.97800E+00 ppm1 0.430 ppm2 8.248
ASSI (
(segid " " and resid "62 " and name "HG1 ")
)(
(segid " " and resid "62 " and name "HN ")
)
5.000 5.000 0.000 peak 4166 weight 0.10000E+01 volume 0.14480E+01 ppm1 2.026 ppm2 8.248
ASSI (
(segid " " and resid "59 " and name "HD2 ")
)(
(segid " " and resid "56 " and name "HG2 ")
)
6.000 6.000 0.000 peak 4055 weight 0.10000E+01 volume 0.84000E-01 ppm1 1.401 ppm2 2.398
ASSI (
(segid " " and resid "59 " and name "HD1 ")
)(
(segid " " and resid "56 " and name "HA ")
)
5.000 5.000 0.000 peak 4045 weight 0.10000E+01 volume 0.42400E+00 ppm1 1.548 ppm2 3.607
ASSI (
(segid " " and resid "59 " and name "HD2 ")
)(
(segid " " and resid "56 " and name "HA ")
)
5.000 5.000 0.000 peak 4057 weight 0.10000E+01 volume 0.70800E+00 ppm1 1.406 ppm2 3.610
ASSI (
(segid " " and resid "59 " and name "HD2 ")
)(
(segid " " and resid "56 " and name "HE22")
)
6.000 6.000 0.000 peak 4059 weight 0.10000E+01 volume 0.14700E+00 ppm1 1.404 ppm2 6.947
ASSI (
(segid " " and resid "59 " and name "HD1 ")
)(
(segid " " and resid "56 " and name "HE22")
)
6.000 6.000 0.000 peak 4047 weight 0.10000E+01 volume 0.14100E+00 ppm1 1.549 ppm2 6.948
ASSI (
(segid " " and resid "59 " and name "HD2 ")
)(
(segid " " and resid "56 " and name "HE21")
)
6.000 6.000 0.000 peak 4061 weight 0.10000E+01 volume 0.10300E+00 ppm1 1.401 ppm2 7.926
ASSI (
(segid " " and resid "59 " and name "HD2 ")
)(
(segid " " and resid "60 " and name "HN ")
)
6.000 6.000 0.000 peak 4062 weight 0.10000E+01 volume 0.80000E-01 ppm1 1.401 ppm2 8.689
ASSI (
(segid " " and resid "59 " and name "HD1 ")
)(
(segid " " and resid "59 " and name "HN ")
)
6.000 6.000 0.000 peak 4048 weight 0.10000E+01 volume 0.26600E+00 ppm1 1.551 ppm2 7.294
ASSI (
(segid " " and resid "59 " and name "HD2 ")
)(
(segid " " and resid "59 " and name "HN ")
)
5.000 5.000 0.000 peak 4060 weight 0.10000E+01 volume 0.31200E+00 ppm1 1.403 ppm2 7.295
ASSI (
(segid " " and resid "62 " and name "HG2 ")
)(
(segid " " and resid "59 " and name "HA ")
)
6.000 6.000 0.000 peak 4177 weight 0.10000E+01 volume 0.11000E+00 ppm1 0.428 ppm2 3.788
ASSI (
(segid " " and resid "59 " and name "HD1 ")
)(
(segid " " and resid "56 " and name "HE21")
)
6.000 6.000 0.000 peak 4049 weight 0.10000E+01 volume 0.10700E+00 ppm1 1.551 ppm2 7.920
ASSI (
(segid " " and resid "59 " and name "HD1 ")
)(
(segid " " and resid "60 " and name "HN ")
)
6.000 6.000 0.000 peak 4050 weight 0.10000E+01 volume 0.10100E+00 ppm1 1.553 ppm2 8.691
ASSI (
(segid " " and resid "67 " and name "HB2 ")
)(
(segid " " and resid "67 " and name "HN ")
)
3.300 3.300 0.000 peak 4364 weight 0.10000E+01 volume 0.28670E+01 ppm1 1.874 ppm2 7.921
ASSI (
(segid " " and resid "67 " and name "HB2 ")
OR
(segid " " and resid "67 " and name "HB1 ")
)(
(segid " " and resid "66 " and name "HB2 ")
)
6.000 6.000 0.000 peak 4362 weight 0.10000E+01 volume 0.14400E+00 ppm1 1.874 ppm2 2.886
ASSI (
(segid " " and resid "44 " and name "HB2 ")
OR
(segid " " and resid "44 " and name "HB1 ")
)(
(segid " " and resid "43 " and name "HA ")
)
6.000 6.000 0.000 peak 3411 weight 0.10000E+01 volume 0.11500E+00 ppm1 1.782 ppm2 5.450
ASSI (
(segid " " and resid "44 " and name "HB1 ")
)(
(segid " " and resid "25 " and name "HG23")
OR
(segid " " and resid "25 " and name "HG22")
OR
(segid " " and resid "25 " and name "HG21")
)
5.000 5.000 0.000 peak 3405 weight 0.10000E+01 volume 0.77900E+00 ppm1 1.782 ppm2 0.724
ASSI (
(segid " " and resid "44 " and name "HB2 ")
OR
(segid " " and resid "44 " and name "HB1 ")
)(
(segid " " and resid "23 " and name "HD23")
OR
(segid " " and resid "23 " and name "HD22")
OR
(segid " " and resid "23 " and name "HD21")
)
6.000 6.000 0.000 peak 2832 weight 0.10000E+01 volume 0.27600E+00 ppm1 1.786 ppm2 0.830
ASSI (
(segid " " and resid "44 " and name "HB2 ")
OR
(segid " " and resid "44 " and name "HB1 ")
)(
(segid " " and resid "43 " and name "HB ")
)
6.000 6.000 0.000 peak 3410 weight 0.10000E+01 volume 0.18700E+00 ppm1 1.780 ppm2 4.860
ASSI (
(segid " " and resid "44 " and name "HB2 ")
OR
(segid " " and resid "44 " and name "HB1 ")
)(
(segid " " and resid "45 " and name "HN ")
)
5.000 5.000 0.000 peak 3412 weight 0.10000E+01 volume 0.42300E+00 ppm1 1.785 ppm2 7.409
ASSI (
(segid " " and resid "44 " and name "HB2 ")
OR
(segid " " and resid "44 " and name "HB1 ")
)(
(segid " " and resid "44 " and name "HN ")
)
5.000 5.000 0.000 peak 3413 weight 0.10000E+01 volume 0.99500E+00 ppm1 1.782 ppm2 8.647
ASSI (
(segid " " and resid "31 " and name "HB1 ")
)(
(segid " " and resid "32 " and name "HB3 ")
OR
(segid " " and resid "32 " and name "HB2 ")
OR
(segid " " and resid "32 " and name "HB1 ")
)
6.000 6.000 0.000 peak 2818 weight 0.10000E+01 volume 0.16300E+00 ppm1 2.190 ppm2 1.419
ASSI (
(segid " " and resid "31 " and name "HB2 ")
)(
(segid " " and resid "31 " and name "HN ")
)
5.000 5.000 0.000 peak 2838 weight 0.10000E+01 volume 0.11280E+01 ppm1 1.980 ppm2 7.972
ASSI (
(segid " " and resid "31 " and name "HB1 ")
)(
(segid " " and resid "31 " and name "HN ")
)
5.000 5.000 0.000 peak 2827 weight 0.10000E+01 volume 0.73000E+00 ppm1 2.189 ppm2 7.978
ASSI (
(segid " " and resid "31 " and name "HB1 ")
)(
(segid " " and resid "33 " and name "HN ")
)
6.000 6.000 0.000 peak 2828 weight 0.10000E+01 volume 0.23800E+00 ppm1 2.191 ppm2 8.062
ASSI (
(segid " " and resid "31 " and name "HB1 ")
)(
(segid " " and resid "32 " and name "HN ")
)
5.000 5.000 0.000 peak 2829 weight 0.10000E+01 volume 0.45200E+00 ppm1 2.191 ppm2 8.755
ASSI (
(segid " " and resid "31 " and name "HB1 ")
)(
(segid " " and resid "34 " and name "HN ")
OR
(segid " " and resid "31 " and name "HE21")
)
6.000 6.000 0.000 peak 2826 weight 0.10000E+01 volume 0.11500E+00 ppm1 2.195 ppm2 7.586
ASSI (
(segid " " and resid "31 " and name "HB1 ")
)(
(segid " " and resid "34 " and name "HB2 ")
)
6.000 6.000 0.000 peak 2823 weight 0.10000E+01 volume 0.92000E-01 ppm1 2.190 ppm2 2.988
ASSI (
(segid " " and resid "55 " and name "HB2 ")
)(
(segid " " and resid "57 " and name "HE1 ")
)
6.000 6.000 0.000 peak 3829 weight 0.10000E+01 volume 0.18200E+00 ppm1 1.786 ppm2 10.309
ASSI (
(segid " " and resid "55 " and name "HB1 ")
)(
(segid " " and resid "57 " and name "HE1 ")
)
6.000 6.000 0.000 peak 3816 weight 0.10000E+01 volume 0.23500E+00 ppm1 1.965 ppm2 10.309
ASSI (
(segid " " and resid "31 " and name "HB2 ")
)(
(segid " " and resid "31 " and name "HG2 ")
OR
(segid " " and resid "31 " and name "HG1 ")
)
3.300 3.300 0.000 peak 3807 weight 0.10000E+01 volume 0.28250E+01 ppm1 1.966 ppm2 2.461
ASSI (
(segid " " and resid "55 " and name "HB1 ")
)(
(segid " " and resid "58 " and name "HN ")
)
5.000 5.000 0.000 peak 3810 weight 0.10000E+01 volume 0.31900E+00 ppm1 1.964 ppm2 6.174
ASSI (
(segid " " and resid "55 " and name "HB1 ")
OR
(segid " " and resid "31 " and name "HB2 ")
)(
(segid " " and resid "55 " and name "HN ")
OR
(segid " " and resid "31 " and name "HE21")
)
5.000 5.000 0.000 peak 3812 weight 0.10000E+01 volume 0.11420E+01 ppm1 1.964 ppm2 7.563
ASSI (
(segid " " and resid "55 " and name "HB2 ")
)(
(segid " " and resid "55 " and name "HN ")
)
5.000 5.000 0.000 peak 3825 weight 0.10000E+01 volume 0.11950E+01 ppm1 1.786 ppm2 7.567
ASSI (
(segid " " and resid "55 " and name "HB1 ")
)(
(segid " " and resid "57 " and name "HN ")
)
5.000 5.000 0.000 peak 3814 weight 0.10000E+01 volume 0.36800E+00 ppm1 1.964 ppm2 8.947
ASSI (
(segid " " and resid "55 " and name "HB2 ")
)(
(segid " " and resid "57 " and name "HN ")
)
6.000 6.000 0.000 peak 3827 weight 0.10000E+01 volume 0.29100E+00 ppm1 1.788 ppm2 8.953
ASSI (
(segid " " and resid "55 " and name "HB2 ")
)(
(segid " " and resid "56 " and name "HN ")
)
5.000 5.000 0.000 peak 3828 weight 0.10000E+01 volume 0.30300E+00 ppm1 1.786 ppm2 9.025
ASSI (
(segid " " and resid "55 " and name "HB1 ")
)(
(segid " " and resid "56 " and name "HN ")
)
5.000 5.000 0.000 peak 3815 weight 0.10000E+01 volume 0.43800E+00 ppm1 1.964 ppm2 9.026
ASSI (
(segid " " and resid "55 " and name "HB1 ")
OR
(segid " " and resid "31 " and name "HB2 ")
)(
(segid " " and resid "59 " and name "HN ")
OR
(segid " " and resid "57 " and name "HZ2 ")
OR
(segid " " and resid "30 " and name "HD21")
)
6.000 6.000 0.000 peak 3811 weight 0.10000E+01 volume 0.74000E-01 ppm1 1.964 ppm2 7.293
ASSI (
(segid " " and resid "74 " and name "HB1 ")
)(
(segid " " and resid "74 " and name "HN ")
)
5.000 5.000 0.000 peak 4431 weight 0.10000E+01 volume 0.46000E+00 ppm1 1.846 ppm2 8.172
ASSI (
(segid " " and resid "74 " and name "HB2 ")
)(
(segid " " and resid "74 " and name "HN ")
)
5.000 5.000 0.000 peak 4435 weight 0.10000E+01 volume 0.56300E+00 ppm1 1.764 ppm2 8.173
ASSI (
(segid " " and resid "58 " and name "HB ")
)(
(segid " " and resid "51 " and name "HB3 ")
OR
(segid " " and resid "51 " and name "HB2 ")
OR
(segid " " and resid "51 " and name "HB1 ")
)
6.000 6.000 0.000 peak 3934 weight 0.10000E+01 volume 0.17200E+00 ppm1 1.709 ppm2 1.091
ASSI (
(segid " " and resid "58 " and name "HB ")
)(
(segid " " and resid "53 " and name "HA ")
)
5.000 5.000 0.000 peak 3936 weight 0.10000E+01 volume 0.64100E+00 ppm1 1.707 ppm2 3.909
ASSI (
(segid " " and resid "58 " and name "HB ")
)(
(segid " " and resid "58 " and name "HN ")
)
3.300 3.300 0.000 peak 3937 weight 0.10000E+01 volume 0.17100E+01 ppm1 1.708 ppm2 6.173
ASSI (
(segid " " and resid "58 " and name "HB ")
)(
(segid " " and resid "59 " and name "HN ")
)
5.000 5.000 0.000 peak 3938 weight 0.10000E+01 volume 0.11200E+01 ppm1 1.707 ppm2 7.300
ASSI (
(segid " " and resid "58 " and name "HB ")
)(
(segid " " and resid "55 " and name "HN ")
)
5.000 5.000 0.000 peak 3075 weight 0.10000E+01 volume 0.52000E+00 ppm1 1.708 ppm2 7.557
ASSI (
(segid " " and resid "58 " and name "HB ")
)(
(segid " " and resid "60 " and name "HN ")
OR
(segid " " and resid "52 " and name "HN ")
)
6.000 6.000 0.000 peak 3939 weight 0.10000E+01 volume 0.13600E+00 ppm1 1.708 ppm2 8.688
ASSI (
(segid " " and resid "47 " and name "HB2 ")
)(
(segid " " and resid "47 " and name "HG2 ")
OR
(segid " " and resid "43 " and name "HG22")
OR
(segid " " and resid "43 " and name "HG21")
)
5.000 5.000 0.000 peak 2435 weight 0.10000E+01 volume 0.93500E+00 ppm1 1.613 ppm2 1.353
ASSI (
(segid " " and resid "47 " and name "HB1 ")
)(
(segid " " and resid "47 " and name "HG2 ")
OR
(segid " " and resid "43 " and name "HG22")
)
5.000 5.000 0.000 peak 2429 weight 0.10000E+01 volume 0.12930E+01 ppm1 1.715 ppm2 1.355
ASSI (
(segid " " and resid "47 " and name "HB2 ")
)(
(segid " " and resid "47 " and name "HN ")
)
5.000 5.000 0.000 peak 3493 weight 0.10000E+01 volume 0.71900E+00 ppm1 1.610 ppm2 7.072
ASSI (
(segid " " and resid "47 " and name "HB1 ")
)(
(segid " " and resid "47 " and name "HN ")
)
5.000 5.000 0.000 peak 3484 weight 0.10000E+01 volume 0.74800E+00 ppm1 1.719 ppm2 7.074
ASSI (
(segid " " and resid "47 " and name "HB2 ")
)(
(segid " " and resid "49 " and name "HE2 ")
OR
(segid " " and resid "49 " and name "HE1 ")
)
5.000 5.000 0.000 peak 3494 weight 0.10000E+01 volume 0.63900E+00 ppm1 1.612 ppm2 7.207
ASSI (
(segid " " and resid "47 " and name "HB1 ")
)(
(segid " " and resid "49 " and name "HE2 ")
OR
(segid " " and resid "49 " and name "HE1 ")
)
5.000 5.000 0.000 peak 3485 weight 0.10000E+01 volume 0.78300E+00 ppm1 1.715 ppm2 7.223
ASSI (
(segid " " and resid "47 " and name "HB1 ")
)(
(segid " " and resid "48 " and name "HN ")
)
5.000 5.000 0.000 peak 3486 weight 0.10000E+01 volume 0.32100E+00 ppm1 1.716 ppm2 7.855
ASSI (
(segid " " and resid "47 " and name "HB2 ")
)(
(segid " " and resid "48 " and name "HN ")
)
5.000 5.000 0.000 peak 3495 weight 0.10000E+01 volume 0.35600E+00 ppm1 1.612 ppm2 7.858
ASSI (
(segid " " and resid "47 " and name "HB1 ")
)(
(segid " " and resid "43 " and name "HN ")
)
6.000 6.000 0.000 peak 3487 weight 0.10000E+01 volume 0.97000E-01 ppm1 1.716 ppm2 8.951
ASSI (
(segid " " and resid "47 " and name "HB2 ")
)(
(segid " " and resid "43 " and name "HN ")
)
6.000 6.000 0.000 peak 3496 weight 0.10000E+01 volume 0.10000E+00 ppm1 1.617 ppm2 8.951
ASSI (
(segid " " and resid "21 " and name "HB ")
)(
(segid " " and resid "24 " and name "HD13")
OR
(segid " " and resid "24 " and name "HD12")
OR
(segid " " and resid "24 " and name "HD11")
)
5.000 5.000 0.000 peak 2369 weight 0.10000E+01 volume 0.40800E+00 ppm1 1.937 ppm2 0.994
ASSI (
(segid " " and resid "21 " and name "HB ")
)(
(segid " " and resid "23 " and name "HB3 ")
OR
(segid " " and resid "23 " and name "HB2 ")
OR
(segid " " and resid "23 " and name "HB1 ")
)
6.000 6.000 0.000 peak 3177 weight 0.10000E+01 volume 0.24400E+00 ppm1 1.934 ppm2 1.339
ASSI (
(segid " " and resid "21 " and name "HB ")
)(
(segid " " and resid "61 " and name "HB3 ")
OR
(segid " " and resid "61 " and name "HB2 ")
OR
(segid " " and resid "61 " and name "HB1 ")
)
5.000 5.000 0.000 peak 3176 weight 0.10000E+01 volume 0.31700E+00 ppm1 1.934 ppm2 1.424
ASSI (
(segid " " and resid "21 " and name "HB ")
)(
(segid " " and resid "61 " and name "HA ")
)
6.000 6.000 0.000 peak 3868 weight 0.10000E+01 volume 0.25700E+00 ppm1 1.936 ppm2 3.997
ASSI (
(segid " " and resid "21 " and name "HB ")
)(
(segid " " and resid "23 " and name "HA ")
OR
(segid " " and resid "20 " and name "HA ")
)
5.000 5.000 0.000 peak 3212 weight 0.10000E+01 volume 0.52400E+00 ppm1 1.937 ppm2 4.143
ASSI (
(segid " " and resid "21 " and name "HB ")
)(
(segid " " and resid "24 " and name "HN ")
OR
(segid " " and resid "23 " and name "HN ")
)
6.000 6.000 0.000 peak 2377 weight 0.10000E+01 volume 0.12000E+00 ppm1 1.942 ppm2 7.715
ASSI (
(segid " " and resid "21 " and name "HB ")
)(
(segid " " and resid "21 " and name "HN ")
)
3.300 3.300 0.000 peak 2378 weight 0.10000E+01 volume 0.17510E+01 ppm1 1.940 ppm2 8.046
ASSI (
(segid " " and resid "21 " and name "HB ")
)(
(segid " " and resid "23 " and name "HN ")
)
5.000 5.000 0.000 peak 2379 weight 0.10000E+01 volume 0.43800E+00 ppm1 1.939 ppm2 8.434
ASSI (
(segid " " and resid "59 " and name "HB1 ")
)(
(segid " " and resid "56 " and name "HE22")
)
6.000 6.000 0.000 peak 4007 weight 0.10000E+01 volume 0.18700E+00 ppm1 1.783 ppm2 6.952
ASSI (
(segid " " and resid "59 " and name "HB1 ")
)(
(segid " " and resid "59 " and name "HN ")
)
5.000 5.000 0.000 peak 4008 weight 0.10000E+01 volume 0.75300E+00 ppm1 1.782 ppm2 7.298
ASSI (
(segid " " and resid "59 " and name "HB1 ")
)(
(segid " " and resid "56 " and name "HE21")
)
6.000 6.000 0.000 peak 4009 weight 0.10000E+01 volume 0.21900E+00 ppm1 1.781 ppm2 7.920
ASSI (
(segid " " and resid "59 " and name "HB1 ")
)(
(segid " " and resid "60 " and name "HN ")
)
5.000 5.000 0.000 peak 4010 weight 0.10000E+01 volume 0.57600E+00 ppm1 1.784 ppm2 8.689
ASSI (
(segid " " and resid "59 " and name "HB1 ")
OR
(segid " " and resid "20 " and name "HB2 ")
)(
(segid " " and resid "56 " and name "HA ")
OR
(segid " " and resid "20 " and name "HD1 ")
)
5.000 5.000 0.000 peak 8101 weight 0.10000E+01 volume 0.11840E+01 ppm1 1.779 ppm2 3.612
ASSI (
(segid " " and resid "59 " and name "HB2 ")
OR
(segid " " and resid "20 " and name "HB2 ")
)(
(segid " " and resid "56 " and name "HA ")
OR
(segid " " and resid "20 " and name "HD1 ")
)
5.000 5.000 0.000 peak 8109 weight 0.10000E+01 volume 0.10200E+01 ppm1 1.713 ppm2 3.614
ASSI (
(segid " " and resid "59 " and name "HB2 ")
)(
(segid " " and resid "56 " and name "HE22")
)
6.000 6.000 0.000 peak 4016 weight 0.10000E+01 volume 0.25000E+00 ppm1 1.714 ppm2 6.949
ASSI (
(segid " " and resid "59 " and name "HB2 ")
)(
(segid " " and resid "59 " and name "HN ")
)
5.000 5.000 0.000 peak 4018 weight 0.10000E+01 volume 0.11570E+01 ppm1 1.714 ppm2 7.297
ASSI (
(segid " " and resid "59 " and name "HB2 ")
)(
(segid " " and resid "56 " and name "HE21")
)
6.000 6.000 0.000 peak 4019 weight 0.10000E+01 volume 0.29300E+00 ppm1 1.713 ppm2 7.917
ASSI (
(segid " " and resid "59 " and name "HB2 ")
)(
(segid " " and resid "60 " and name "HN ")
)
5.000 5.000 0.000 peak 4020 weight 0.10000E+01 volume 0.83100E+00 ppm1 1.714 ppm2 8.687
ASSI (
(segid " " and resid "53 " and name "HB1 ")
)(
(segid " " and resid "58 " and name "HG13")
OR
(segid " " and resid "58 " and name "HG12")
OR
(segid " " and resid "58 " and name "HG11")
)
6.000 6.000 0.000 peak 3712 weight 0.10000E+01 volume 0.22400E+00 ppm1 2.005 ppm2 0.218
ASSI (
(segid " " and resid "53 " and name "HB2 ")
)(
(segid " " and resid "58 " and name "HG13")
OR
(segid " " and resid "58 " and name "HG12")
OR
(segid " " and resid "58 " and name "HG11")
)
5.000 5.000 0.000 peak 3721 weight 0.10000E+01 volume 0.30000E+00 ppm1 1.885 ppm2 0.221
ASSI (
(segid " " and resid "53 " and name "HB2 ")
)(
(segid " " and resid "39 " and name "HD13")
OR
(segid " " and resid "39 " and name "HD12")
OR
(segid " " and resid "39 " and name "HD11")
)
5.000 5.000 0.000 peak 3722 weight 0.10000E+01 volume 0.57000E+00 ppm1 1.884 ppm2 0.680
ASSI (
(segid " " and resid "53 " and name "HB1 ")
)(
(segid " " and resid "39 " and name "HD13")
OR
(segid " " and resid "39 " and name "HD12")
OR
(segid " " and resid "39 " and name "HD11")
)
5.000 5.000 0.000 peak 3052 weight 0.10000E+01 volume 0.56600E+00 ppm1 2.007 ppm2 0.684
ASSI (
(segid " " and resid "53 " and name "HB2 ")
)(
(segid " " and resid "39 " and name "HG12")
OR
(segid " " and resid "39 " and name "HG11")
)
5.000 5.000 0.000 peak 3053 weight 0.10000E+01 volume 0.70900E+00 ppm1 1.883 ppm2 1.272
ASSI (
(segid " " and resid "53 " and name "HB2 ")
)(
(segid " " and resid "52 " and name "HA ")
)
6.000 6.000 0.000 peak 3727 weight 0.10000E+01 volume 0.12700E+00 ppm1 1.884 ppm2 4.776
ASSI (
(segid " " and resid "53 " and name "HB2 ")
)(
(segid " " and resid "54 " and name "HN ")
)
6.000 6.000 0.000 peak 3728 weight 0.10000E+01 volume 0.23200E+00 ppm1 1.883 ppm2 8.199
ASSI (
(segid " " and resid "53 " and name "HB1 ")
)(
(segid " " and resid "52 " and name "HA ")
)
6.000 6.000 0.000 peak 3719 weight 0.10000E+01 volume 0.79000E-01 ppm1 2.005 ppm2 4.782
ASSI (
(segid " " and resid "53 " and name "HB1 ")
)(
(segid " " and resid "54 " and name "HN ")
)
6.000 6.000 0.000 peak 3720 weight 0.10000E+01 volume 0.14100E+00 ppm1 2.001 ppm2 8.200
ASSI (
(segid " " and resid "20 " and name "HB1 ")
)(
(segid " " and resid "21 " and name "HG21")
OR
(segid " " and resid "19 " and name "HG23")
OR
(segid " " and resid "19 " and name "HG22")
OR
(segid " " and resid "19 " and name "HG21")
)
6.000 6.000 0.000 peak 2278 weight 0.10000E+01 volume 0.24600E+00 ppm1 2.270 ppm2 0.743
ASSI (
(segid " " and resid "20 " and name "HB2 ")
)(
(segid " " and resid "19 " and name "HG23")
OR
(segid " " and resid "19 " and name "HG22")
OR
(segid " " and resid "19 " and name "HG21")
)
5.000 5.000 0.000 peak 2291 weight 0.10000E+01 volume 0.31900E+00 ppm1 1.762 ppm2 0.746
ASSI (
(segid " " and resid "20 " and name "HB2 ")
)(
(segid " " and resid "23 " and name "HD13")
OR
(segid " " and resid "23 " and name "HD12")
OR
(segid " " and resid "23 " and name "HD11")
)
5.000 5.000 0.000 peak 2292 weight 0.10000E+01 volume 0.56700E+00 ppm1 1.762 ppm2 0.875
ASSI (
(segid " " and resid "20 " and name "HB2 ")
)(
(segid " " and resid "23 " and name "HN ")
)
5.000 5.000 0.000 peak 2300 weight 0.10000E+01 volume 0.36700E+00 ppm1 1.764 ppm2 7.732
ASSI (
(segid " " and resid "20 " and name "HB1 ")
)(
(segid " " and resid "23 " and name "HN ")
)
6.000 6.000 0.000 peak 2290 weight 0.10000E+01 volume 0.17900E+00 ppm1 2.270 ppm2 7.732
ASSI (
(segid " " and resid "20 " and name "HB2 ")
)(
(segid " " and resid "21 " and name "HN ")
)
5.000 5.000 0.000 peak 2299 weight 0.10000E+01 volume 0.37000E+00 ppm1 1.760 ppm2 8.048
ASSI (
(segid " " and resid "20 " and name "HB1 ")
)(
(segid " " and resid "21 " and name "HN ")
)
5.000 5.000 0.000 peak 2288 weight 0.10000E+01 volume 0.54800E+00 ppm1 2.270 ppm2 8.049
ASSI (
(segid " " and resid "20 " and name "HB2 ")
)(
(segid " " and resid "23 " and name "HN ")
)
5.000 5.000 0.000 peak 2301 weight 0.10000E+01 volume 0.39600E+00 ppm1 1.764 ppm2 8.436
ASSI (
(segid " " and resid "20 " and name "HB1 ")
)(
(segid " " and resid "23 " and name "HN ")
)
5.000 5.000 0.000 peak 2289 weight 0.10000E+01 volume 0.30700E+00 ppm1 2.272 ppm2 8.437
ASSI (
(segid " " and resid "54 " and name "HB2 ")
OR
(segid " " and resid "54 " and name "HB1 ")
)(
(segid " " and resid "55 " and name "HN ")
)
5.000 5.000 0.000 peak 3774 weight 0.10000E+01 volume 0.36800E+00 ppm1 1.718 ppm2 7.563
ASSI (
(segid " " and resid "54 " and name "HB2 ")
OR
(segid " " and resid "54 " and name "HB1 ")
)(
(segid " " and resid "54 " and name "HN ")
)
5.000 5.000 0.000 peak 3775 weight 0.10000E+01 volume 0.12310E+01 ppm1 1.720 ppm2 8.206
ASSI (
(segid " " and resid "26 " and name "HB2 ")
)(
(segid " " and resid "25 " and name "HN ")
)
6.000 6.000 0.000 peak 2688 weight 0.10000E+01 volume 0.50000E-01 ppm1 3.139 ppm2 8.820
ASSI (
(segid " " and resid "26 " and name "HB1 ")
)(
(segid " " and resid "42 " and name "HB2 ")
OR
(segid " " and resid "25 " and name "HB ")
)
5.000 5.000 0.000 peak 2660 weight 0.10000E+01 volume 0.58200E+00 ppm1 3.348 ppm2 1.780
ASSI (
(segid " " and resid "26 " and name "HB2 ")
)(
(segid " " and resid "42 " and name "HB2 ")
OR
(segid " " and resid "25 " and name "HB ")
)
5.000 5.000 0.000 peak 2676 weight 0.10000E+01 volume 0.61500E+00 ppm1 3.135 ppm2 1.781
ASSI (
(segid " " and resid "26 " and name "HB2 ")
)(
(segid " " and resid "42 " and name "HB1 ")
)
5.000 5.000 0.000 peak 2677 weight 0.10000E+01 volume 0.57600E+00 ppm1 3.135 ppm2 1.968
ASSI (
(segid " " and resid "26 " and name "HB1 ")
)(
(segid " " and resid "42 " and name "HB1 ")
)
5.000 5.000 0.000 peak 2661 weight 0.10000E+01 volume 0.43800E+00 ppm1 3.349 ppm2 1.968
ASSI (
(segid " " and resid "26 " and name "HB2 ")
)(
(segid " " and resid "26 " and name "HN ")
)
5.000 5.000 0.000 peak 2685 weight 0.10000E+01 volume 0.43900E+00 ppm1 3.138 ppm2 7.673
ASSI (
(segid " " and resid "26 " and name "HB1 ")
)(
(segid " " and resid "26 " and name "HN ")
)
5.000 5.000 0.000 peak 2668 weight 0.10000E+01 volume 0.37300E+00 ppm1 3.349 ppm2 7.674
ASSI (
(segid " " and resid "26 " and name "HB1 ")
)(
(segid " " and resid "27 " and name "HN ")
)
5.000 5.000 0.000 peak 2669 weight 0.10000E+01 volume 0.43300E+00 ppm1 3.347 ppm2 7.848
ASSI (
(segid " " and resid "26 " and name "HB2 ")
)(
(segid " " and resid "27 " and name "HN ")
)
5.000 5.000 0.000 peak 2686 weight 0.10000E+01 volume 0.51100E+00 ppm1 3.138 ppm2 7.851
ASSI (
(segid " " and resid "26 " and name "HB1 ")
)(
(segid " " and resid "25 " and name "HN ")
)
6.000 6.000 0.000 peak 2671 weight 0.10000E+01 volume 0.72000E-01 ppm1 3.349 ppm2 8.822
ASSI (
(segid " " and resid "18 " and name "HB1 ")
)(
(segid " " and resid "17 " and name "HB2 ")
OR
(segid " " and resid "17 " and name "HB1 ")
)
6.000 6.000 0.000 peak 2103 weight 0.10000E+01 volume 0.16700E+00 ppm1 0.772 ppm2 3.820
ASSI (
(segid " " and resid "18 " and name "HB1 ")
)(
(segid " " and resid "19 " and name "HN ")
)
5.000 5.000 0.000 peak 2105 weight 0.10000E+01 volume 0.50900E+00 ppm1 0.770 ppm2 5.309
ASSI (
(segid " " and resid "18 " and name "HB2 ")
)(
(segid " " and resid "17 " and name "HB2 ")
OR
(segid " " and resid "17 " and name "HB1 ")
)
6.000 6.000 0.000 peak 2114 weight 0.10000E+01 volume 0.14700E+00 ppm1 0.441 ppm2 3.820
ASSI (
(segid " " and resid "18 " and name "HB1 ")
)(
(segid " " and resid "57 " and name "HZ2 ")
OR
(segid " " and resid "57 " and name "HE3 ")
)
6.000 6.000 0.000 peak 8486 weight 0.10000E+01 volume 0.15100E+00 ppm1 0.769 ppm2 7.325
ASSI (
(segid " " and resid "18 " and name "HB1 ")
)(
(segid " " and resid "18 " and name "HN ")
)
5.000 5.000 0.000 peak 8487 weight 0.10000E+01 volume 0.11410E+01 ppm1 0.771 ppm2 7.506
ASSI (
(segid " " and resid "18 " and name "HB2 ")
)(
(segid " " and resid "57 " and name "HD1 ")
)
6.000 6.000 0.000 peak 2119 weight 0.10000E+01 volume 0.10100E+00 ppm1 0.434 ppm2 7.630
ASSI (
(segid " " and resid "18 " and name "HB2 ")
)(
(segid " " and resid "17 " and name "HA ")
)
6.000 6.000 0.000 peak 2115 weight 0.10000E+01 volume 0.17400E+00 ppm1 0.438 ppm2 4.545
ASSI (
(segid " " and resid "18 " and name "HB2 ")
)(
(segid " " and resid "57 " and name "HZ2 ")
OR
(segid " " and resid "57 " and name "HE3 ")
)
6.000 6.000 0.000 peak 2117 weight 0.10000E+01 volume 0.11400E+00 ppm1 0.440 ppm2 7.333
ASSI (
(segid " " and resid "18 " and name "HB2 ")
)(
(segid " " and resid "18 " and name "HN ")
)
5.000 5.000 0.000 peak 2118 weight 0.10000E+01 volume 0.10100E+01 ppm1 0.440 ppm2 7.502
ASSI (
(segid " " and resid "18 " and name "HB1 ")
)(
(segid " " and resid "17 " and name "HA ")
)
6.000 6.000 0.000 peak 2104 weight 0.10000E+01 volume 0.15800E+00 ppm1 0.770 ppm2 4.549
ASSI (
(segid " " and resid "18 " and name "HB1 ")
)(
(segid " " and resid "57 " and name "HD1 ")
)
6.000 6.000 0.000 peak 8488 weight 0.10000E+01 volume 0.90000E-01 ppm1 0.771 ppm2 7.631
ASSI (
(segid " " and resid "18 " and name "HB2 ")
)(
(segid " " and resid "19 " and name "HN ")
)
5.000 5.000 0.000 peak 2116 weight 0.10000E+01 volume 0.40200E+00 ppm1 0.440 ppm2 5.312
ASSI (
(segid " " and resid "28 " and name "HB2 ")
OR
(segid " " and resid "28 " and name "HB1 ")
)(
(segid " " and resid "28 " and name "HE22")
)
6.000 6.000 0.000 peak 2757 weight 0.10000E+01 volume 0.88000E-01 ppm1 2.000 ppm2 6.853
ASSI (
(segid " " and resid "28 " and name "HB2 ")
OR
(segid " " and resid "28 " and name "HB1 ")
)(
(segid " " and resid "28 " and name "HE21")
)
6.000 6.000 0.000 peak 2754 weight 0.10000E+01 volume 0.18300E+00 ppm1 2.002 ppm2 7.590
ASSI (
(segid " " and resid "28 " and name "HB2 ")
OR
(segid " " and resid "28 " and name "HB1 ")
)(
(segid " " and resid "28 " and name "HN ")
)
6.000 6.000 0.000 peak 2755 weight 0.10000E+01 volume 0.26300E+00 ppm1 2.004 ppm2 8.699
ASSI (
(segid " " and resid "28 " and name "HB2 ")
OR
(segid " " and resid "28 " and name "HB1 ")
)(
(segid " " and resid "29 " and name "HN ")
)
5.000 5.000 0.000 peak 2756 weight 0.10000E+01 volume 0.49700E+00 ppm1 2.002 ppm2 9.084
ASSI (
(segid " " and resid "5 " and name "HB ")
)(
(segid " " and resid "5 " and name "HN ")
)
5.000 5.000 0.000 peak 1715 weight 0.10000E+01 volume 0.81100E+00 ppm1 2.029 ppm2 8.148
ASSI (
(segid " " and resid "5 " and name "HB ")
)(
(segid " " and resid "6 " and name "HN ")
)
5.000 5.000 0.000 peak 1716 weight 0.10000E+01 volume 0.30300E+00 ppm1 2.030 ppm2 8.333
ASSI (
(segid " " and resid "28 " and name "HG2 ")
)(
(segid " " and resid "40 " and name "HN ")
)
6.000 6.000 0.000 peak 2751 weight 0.10000E+01 volume 0.12200E+00 ppm1 2.141 ppm2 9.352
ASSI (
(segid " " and resid "5 " and name "HB ")
)(
(segid " " and resid "5 " and name "HG23")
OR
(segid " " and resid "5 " and name "HG22")
OR
(segid " " and resid "5 " and name "HG21")
OR
(segid " " and resid "5 " and name "HG12")
OR
(segid " " and resid "5 " and name "HG11")
)
3.300 3.300 0.000 peak 8886 weight 0.10000E+01 volume 0.18590E+01 ppm1 2.029 ppm2 0.887
ASSI (
(segid " " and resid "28 " and name "HG2 ")
)(
(segid " " and resid "42 " and name "HN ")
)
6.000 6.000 0.000 peak 2748 weight 0.10000E+01 volume 0.16000E+00 ppm1 2.148 ppm2 8.532
ASSI (
(segid " " and resid "28 " and name "HG2 ")
)(
(segid " " and resid "28 " and name "HE22")
)
6.000 6.000 0.000 peak 2746 weight 0.10000E+01 volume 0.22100E+00 ppm1 2.148 ppm2 6.861
ASSI (
(segid " " and resid "28 " and name "HG2 ")
)(
(segid " " and resid "48 " and name "HD23")
OR
(segid " " and resid "48 " and name "HD22")
OR
(segid " " and resid "48 " and name "HD21")
OR
(segid " " and resid "41 " and name "HD22")
OR
(segid " " and resid "40 " and name "HD13")
OR
(segid " " and resid "40 " and name "HD12")
OR
(segid " " and resid "40 " and name "HD11")
OR
(segid " " and resid "39 " and name "HG23")
OR
(segid " " and resid "39 " and name "HG22")
OR
(segid " " and resid "39 " and name "HG21")
)
6.000 6.000 0.000 peak 2738 weight 0.10000E+01 volume 0.22500E+00 ppm1 2.148 ppm2 0.731
ASSI (
(segid " " and resid "28 " and name "HG2 ")
)(
(segid " " and resid "40 " and name "HG12")
)
6.000 6.000 0.000 peak 2740 weight 0.10000E+01 volume 0.75000E-01 ppm1 2.143 ppm2 1.246
ASSI (
(segid " " and resid "28 " and name "HG1 ")
)(
(segid " " and resid "48 " and name "HD23")
OR
(segid " " and resid "48 " and name "HD22")
OR
(segid " " and resid "48 " and name "HD21")
OR
(segid " " and resid "48 " and name "HD12")
OR
(segid " " and resid "48 " and name "HD11")
OR
(segid " " and resid "40 " and name "HD13")
OR
(segid " " and resid "40 " and name "HD12")
OR
(segid " " and resid "40 " and name "HD11")
OR
(segid " " and resid "10 " and name "HG22")
OR
(segid " " and resid "10 " and name "HG21")
)
6.000 6.000 0.000 peak 2729 weight 0.10000E+01 volume 0.11100E+00 ppm1 2.287 ppm2 0.733
ASSI (
(segid " " and resid "28 " and name "HG2 ")
OR
(segid " " and resid "15 " and name "HB2 ")
)(
(segid " " and resid "40 " and name "HG11")
OR
(segid " " and resid "16 " and name "HG22")
OR
(segid " " and resid "14 " and name "HG2 ")
OR
(segid " " and resid "14 " and name "HG1 ")
)
6.000 6.000 0.000 peak 2741 weight 0.10000E+01 volume 0.15700E+00 ppm1 2.144 ppm2 1.390
ASSI (
(segid " " and resid "28 " and name "HG1 ")
OR
(segid " " and resid "15 " and name "HB1 ")
)(
(segid " " and resid "40 " and name "HG11")
OR
(segid " " and resid "16 " and name "HG23")
OR
(segid " " and resid "16 " and name "HG22")
OR
(segid " " and resid "16 " and name "HG21")
)
6.000 6.000 0.000 peak 2731 weight 0.10000E+01 volume 0.89000E-01 ppm1 2.285 ppm2 1.391
ASSI (
(segid " " and resid "28 " and name "HG2 ")
)(
(segid " " and resid "28 " and name "HE21")
)
5.000 5.000 0.000 peak 2747 weight 0.10000E+01 volume 0.37000E+00 ppm1 2.148 ppm2 7.584
ASSI (
(segid " " and resid "28 " and name "HG1 ")
)(
(segid " " and resid "28 " and name "HE21")
)
6.000 6.000 0.000 peak 2735 weight 0.10000E+01 volume 0.18100E+00 ppm1 2.288 ppm2 7.586
ASSI (
(segid " " and resid "28 " and name "HG1 ")
OR
(segid " " and resid "15 " and name "HB1 ")
)(
(segid " " and resid "52 " and name "HN ")
OR
(segid " " and resid "28 " and name "HN ")
)
6.000 6.000 0.000 peak 2736 weight 0.10000E+01 volume 0.26100E+00 ppm1 2.288 ppm2 8.696
ASSI (
(segid " " and resid "28 " and name "HG2 ")
)(
(segid " " and resid "28 " and name "HN ")
)
5.000 5.000 0.000 peak 2749 weight 0.10000E+01 volume 0.47100E+00 ppm1 2.147 ppm2 8.701
ASSI (
(segid " " and resid "15 " and name "HB1 ")
)(
(segid " " and resid "16 " and name "HN ")
)
6.000 6.000 0.000 peak 2737 weight 0.10000E+01 volume 0.23200E+00 ppm1 2.286 ppm2 9.073
ASSI (
(segid " " and resid "28 " and name "HG2 ")
OR
(segid " " and resid "15 " and name "HB2 ")
)(
(segid " " and resid "29 " and name "HN ")
OR
(segid " " and resid "16 " and name "HN ")
)
5.000 5.000 0.000 peak 2750 weight 0.10000E+01 volume 0.63700E+00 ppm1 2.149 ppm2 9.080
ASSI (
(segid " " and resid "7 " and name "HB2 ")
)(
(segid " " and resid "7 " and name "HN ")
)
5.000 5.000 0.000 peak 1751 weight 0.10000E+01 volume 0.35500E+00 ppm1 1.660 ppm2 8.391
ASSI (
(segid " " and resid "7 " and name "HB2 ")
)(
(segid " " and resid "8 " and name "HN ")
)
6.000 6.000 0.000 peak 1752 weight 0.10000E+01 volume 0.15700E+00 ppm1 1.661 ppm2 8.487
ASSI (
(segid " " and resid "7 " and name "HB1 ")
)(
(segid " " and resid "8 " and name "HN ")
)
6.000 6.000 0.000 peak 1746 weight 0.10000E+01 volume 0.14700E+00 ppm1 1.724 ppm2 8.493
ASSI (
(segid " " and resid "56 " and name "HG2 ")
)(
(segid " " and resid "59 " and name "HD2 ")
OR
(segid " " and resid "59 " and name "HG1 ")
)
6.000 6.000 0.000 peak 3893 weight 0.10000E+01 volume 0.59000E-01 ppm1 2.391 ppm2 1.405
ASSI (
(segid " " and resid "56 " and name "HG2 ")
OR
(segid " " and resid "56 " and name "HG1 ")
)(
(segid " " and resid "55 " and name "HA ")
)
6.000 6.000 0.000 peak 3889 weight 0.10000E+01 volume 0.11000E-01 ppm1 2.392 ppm2 4.155
ASSI (
(segid " " and resid "56 " and name "HG2 ")
OR
(segid " " and resid "56 " and name "HG1 ")
)(
(segid " " and resid "56 " and name "HE22")
)
6.000 6.000 0.000 peak 3890 weight 0.10000E+01 volume 0.21100E+00 ppm1 2.398 ppm2 6.949
ASSI (
(segid " " and resid "56 " and name "HG2 ")
OR
(segid " " and resid "56 " and name "HG1 ")
)(
(segid " " and resid "56 " and name "HE21")
)
5.000 5.000 0.000 peak 3891 weight 0.10000E+01 volume 0.41200E+00 ppm1 2.396 ppm2 7.921
ASSI (
(segid " " and resid "7 " and name "HB1 ")
)(
(segid " " and resid "7 " and name "HN ")
)
5.000 5.000 0.000 peak 1745 weight 0.10000E+01 volume 0.30600E+00 ppm1 1.724 ppm2 8.392
ASSI (
(segid " " and resid "56 " and name "HG2 ")
OR
(segid " " and resid "56 " and name "HG1 ")
)(
(segid " " and resid "57 " and name "HN ")
OR
(segid " " and resid "56 " and name "HN ")
)
6.000 6.000 0.000 peak 3892 weight 0.10000E+01 volume 0.21800E+00 ppm1 2.394 ppm2 8.995
ASSI (
(segid " " and resid "42 " and name "HB2 ")
)(
(segid " " and resid "48 " and name "HD23")
OR
(segid " " and resid "48 " and name "HD22")
OR
(segid " " and resid "48 " and name "HD21")
)
6.000 6.000 0.000 peak 3296 weight 0.10000E+01 volume 0.11000E-01 ppm1 1.769 ppm2 0.693
ASSI (
(segid " " and resid "42 " and name "HB1 ")
)(
(segid " " and resid "48 " and name "HD23")
OR
(segid " " and resid "48 " and name "HD22")
OR
(segid " " and resid "48 " and name "HD21")
OR
(segid " " and resid "25 " and name "HD13")
OR
(segid " " and resid "25 " and name "HD12")
)
6.000 6.000 0.000 peak 3284 weight 0.10000E+01 volume -0.26000E-01 ppm1 1.958 ppm2 0.694
ASSI (
(segid " " and resid "42 " and name "HB2 ")
)(
(segid " " and resid "48 " and name "HB1 ")
OR
(segid " " and resid "25 " and name "HG11")
)
6.000 6.000 0.000 peak 3298 weight 0.10000E+01 volume 0.00000E+00 ppm1 1.772 ppm2 1.062
ASSI (
(segid " " and resid "42 " and name "HB2 ")
)(
(segid " " and resid "26 " and name "HB2 ")
)
6.000 6.000 0.000 peak 3302 weight 0.10000E+01 volume 0.30000E-01 ppm1 1.773 ppm2 3.143
ASSI (
(segid " " and resid "42 " and name "HB2 ")
)(
(segid " " and resid "26 " and name "HB1 ")
)
6.000 6.000 0.000 peak 3303 weight 0.10000E+01 volume 0.25000E-01 ppm1 1.767 ppm2 3.351
ASSI (
(segid " " and resid "42 " and name "HB2 ")
)(
(segid " " and resid "47 " and name "HA ")
OR
(segid " " and resid "46 " and name "HA ")
)
6.000 6.000 0.000 peak 3305 weight 0.10000E+01 volume -0.23000E-01 ppm1 1.765 ppm2 4.407
ASSI (
(segid " " and resid "42 " and name "HB2 ")
)(
(segid " " and resid "41 " and name "HA ")
)
6.000 6.000 0.000 peak 3304 weight 0.10000E+01 volume 0.10000E-01 ppm1 1.769 ppm2 4.996
ASSI (
(segid " " and resid "42 " and name "HB1 ")
)(
(segid " " and resid "41 " and name "HA ")
OR
(segid " " and resid "26 " and name "HA ")
)
6.000 6.000 0.000 peak 3290 weight 0.10000E+01 volume 0.90000E-02 ppm1 1.957 ppm2 4.996
ASSI (
(segid " " and resid "42 " and name "HB2 ")
)(
(segid " " and resid "42 " and name "HA ")
)
6.000 6.000 0.000 peak 3306 weight 0.10000E+01 volume 0.15000E-01 ppm1 1.767 ppm2 5.635
ASSI (
(segid " " and resid "42 " and name "HB1 ")
)(
(segid " " and resid "26 " and name "HN ")
)
6.000 6.000 0.000 peak 3292 weight 0.10000E+01 volume -0.60000E-02 ppm1 1.959 ppm2 7.668
ASSI (
(segid " " and resid "42 " and name "HB2 ")
)(
(segid " " and resid "26 " and name "HN ")
)
6.000 6.000 0.000 peak 3307 weight 0.10000E+01 volume 0.15000E-01 ppm1 1.764 ppm2 7.669
ASSI (
(segid " " and resid "42 " and name "HB2 ")
)(
(segid " " and resid "42 " and name "HN ")
)
6.000 6.000 0.000 peak 3308 weight 0.10000E+01 volume 0.15000E-01 ppm1 1.769 ppm2 8.544
ASSI (
(segid " " and resid "42 " and name "HB1 ")
)(
(segid " " and resid "42 " and name "HN ")
)
6.000 6.000 0.000 peak 3293 weight 0.10000E+01 volume 0.10000E-01 ppm1 1.958 ppm2 8.547
ASSI (
(segid " " and resid "42 " and name "HB1 ")
)(
(segid " " and resid "43 " and name "HN ")
)
6.000 6.000 0.000 peak 3295 weight 0.10000E+01 volume 0.13000E-01 ppm1 1.957 ppm2 8.953
ASSI (
(segid " " and resid "42 " and name "HB2 ")
)(
(segid " " and resid "43 " and name "HN ")
)
6.000 6.000 0.000 peak 3309 weight 0.10000E+01 volume 0.21000E-01 ppm1 1.767 ppm2 8.963
ASSI (
(segid " " and resid "28 " and name "HG2 ")
)(
(segid " " and resid "48 " and name "HD13")
OR
(segid " " and resid "48 " and name "HD11")
OR
(segid " " and resid "41 " and name "HD23")
OR
(segid " " and resid "41 " and name "HD22")
OR
(segid " " and resid "41 " and name "HD21")
OR
(segid " " and resid "40 " and name "HD13")
OR
(segid " " and resid "40 " and name "HD12")
OR
(segid " " and resid "40 " and name "HD11")
OR
(segid " " and resid "39 " and name "HG23")
OR
(segid " " and resid "39 " and name "HG22")
OR
(segid " " and resid "39 " and name "HG21")
)
6.000 6.000 0.000 peak 1989 weight 0.10000E+01 volume -0.11400E+00 ppm1 2.152 ppm2 0.736
ASSI (
(segid " " and resid "28 " and name "HG1 ")
OR
(segid " " and resid "15 " and name "HB1 ")
)(
(segid " " and resid "28 " and name "HA ")
OR
(segid " " and resid "16 " and name "HA ")
)
6.000 6.000 0.000 peak 1983 weight 0.10000E+01 volume -0.17300E+00 ppm1 2.283 ppm2 4.483
ASSI (
(segid " " and resid "28 " and name "HG2 ")
)(
(segid " " and resid "28 " and name "HA ")
)
5.000 5.000 0.000 peak 1994 weight 0.10000E+01 volume -0.54500E+00 ppm1 2.147 ppm2 4.484
ASSI (
(segid " " and resid "15 " and name "HB1 ")
)(
(segid " " and resid "15 " and name "HN ")
)
6.000 6.000 0.000 peak 1987 weight 0.10000E+01 volume 0.11400E+00 ppm1 2.276 ppm2 8.809
ASSI (
(segid " " and resid "15 " and name "HB2 ")
)(
(segid " " and resid "15 " and name "HN ")
)
6.000 6.000 0.000 peak 1998 weight 0.10000E+01 volume 0.94000E-01 ppm1 2.147 ppm2 8.811
ASSI (
(segid " " and resid "29 " and name "HG2 ")
OR
(segid " " and resid "29 " and name "HG1 ")
)(
(segid " " and resid "29 " and name "HE21")
)
5.000 5.000 0.000 peak 2776 weight 0.10000E+01 volume 0.55500E+00 ppm1 2.465 ppm2 7.616
ASSI (
(segid " " and resid "29 " and name "HG2 ")
OR
(segid " " and resid "29 " and name "HG1 ")
)(
(segid " " and resid "30 " and name "HN ")
)
5.000 5.000 0.000 peak 2777 weight 0.10000E+01 volume 0.37700E+00 ppm1 2.465 ppm2 8.683
ASSI (
(segid " " and resid "29 " and name "HG2 ")
OR
(segid " " and resid "29 " and name "HG1 ")
)(
(segid " " and resid "29 " and name "HB1 ")
)
3.300 3.300 0.000 peak 8604 weight 0.10000E+01 volume 0.26160E+01 ppm1 2.466 ppm2 2.199
ASSI (
(segid " " and resid "29 " and name "HG2 ")
OR
(segid " " and resid "29 " and name "HG1 ")
)(
(segid " " and resid "39 " and name "HD13")
OR
(segid " " and resid "39 " and name "HD12")
OR
(segid " " and resid "39 " and name "HD11")
)
5.000 5.000 0.000 peak 2769 weight 0.10000E+01 volume 0.10090E+01 ppm1 2.460 ppm2 0.683
ASSI (
(segid " " and resid "29 " and name "HG2 ")
OR
(segid " " and resid "29 " and name "HG1 ")
)(
(segid " " and resid "29 " and name "HE22")
)
5.000 5.000 0.000 peak 2774 weight 0.10000E+01 volume 0.37700E+00 ppm1 2.465 ppm2 6.712
ASSI (
(segid " " and resid "29 " and name "HG2 ")
OR
(segid " " and resid "29 " and name "HG1 ")
)(
(segid " " and resid "29 " and name "HN ")
)
5.000 5.000 0.000 peak 2778 weight 0.10000E+01 volume 0.98900E+00 ppm1 2.467 ppm2 9.085
ASSI (
(segid " " and resid "15 " and name "HG2 ")
)(
(segid " " and resid "52 " and name "HN ")
)
6.000 6.000 0.000 peak 2019 weight 0.10000E+01 volume 0.10800E+00 ppm1 2.542 ppm2 8.671
ASSI (
(segid " " and resid "15 " and name "HG1 ")
)(
(segid " " and resid "52 " and name "HN ")
)
6.000 6.000 0.000 peak 2010 weight 0.10000E+01 volume 0.12900E+00 ppm1 2.872 ppm2 8.669
ASSI (
(segid " " and resid "15 " and name "HG2 ")
)(
(segid " " and resid "14 " and name "HA ")
)
6.000 6.000 0.000 peak 2017 weight 0.10000E+01 volume 0.24300E+00 ppm1 2.540 ppm2 4.484
ASSI (
(segid " " and resid "15 " and name "HG2 ")
)(
(segid " " and resid "15 " and name "HN ")
)
5.000 5.000 0.000 peak 2020 weight 0.10000E+01 volume 0.74400E+00 ppm1 2.543 ppm2 8.811
ASSI (
(segid " " and resid "15 " and name "HG2 ")
)(
(segid " " and resid "16 " and name "HN ")
)
6.000 6.000 0.000 peak 2021 weight 0.10000E+01 volume 0.13400E+00 ppm1 2.543 ppm2 9.066
ASSI (
(segid " " and resid "15 " and name "HG1 ")
)(
(segid " " and resid "52 " and name "HB2 ")
)
5.000 5.000 0.000 peak 2005 weight 0.10000E+01 volume 0.55400E+00 ppm1 2.875 ppm2 2.442
ASSI (
(segid " " and resid "15 " and name "HG1 ")
)(
(segid " " and resid "16 " and name "HA ")
OR
(segid " " and resid "14 " and name "HA ")
)
6.000 6.000 0.000 peak 2008 weight 0.10000E+01 volume 0.15100E+00 ppm1 2.871 ppm2 4.481
ASSI (
(segid " " and resid "15 " and name "HG1 ")
)(
(segid " " and resid "15 " and name "HN ")
)
5.000 5.000 0.000 peak 2011 weight 0.10000E+01 volume 0.59700E+00 ppm1 2.870 ppm2 8.810
ASSI (
(segid " " and resid "15 " and name "HG1 ")
)(
(segid " " and resid "16 " and name "HN ")
)
6.000 6.000 0.000 peak 2012 weight 0.10000E+01 volume 0.10600E+00 ppm1 2.870 ppm2 9.062
ASSI (
(segid " " and resid "15 " and name "HG1 ")
)(
(segid " " and resid "55 " and name "HB2 ")
OR
(segid " " and resid "54 " and name "HB2 ")
OR
(segid " " and resid "14 " and name "HB2 ")
)
6.000 6.000 0.000 peak 2001 weight 0.10000E+01 volume 0.63000E-01 ppm1 2.875 ppm2 1.765
ASSI (
(segid " " and resid "29 " and name "HG2 ")
OR
(segid " " and resid "29 " and name "HG1 ")
)(
(segid " " and resid "27 " and name "HE2 ")
OR
(segid " " and resid "27 " and name "HE1 ")
)
6.000 6.000 0.000 peak 2775 weight 0.10000E+01 volume 0.13800E+00 ppm1 2.463 ppm2 6.830
ASSI (
(segid " " and resid "36 " and name "HB1 ")
)(
(segid " " and resid "15 " and name "HE3 ")
OR
(segid " " and resid "15 " and name "HE2 ")
OR
(segid " " and resid "15 " and name "HE1 ")
)
5.000 5.000 0.000 peak 3735 weight 0.10000E+01 volume 0.63400E+00 ppm1 1.668 ppm2 1.928
ASSI (
(segid " " and resid "36 " and name "HB2 ")
)(
(segid " " and resid "15 " and name "HE3 ")
OR
(segid " " and resid "15 " and name "HE2 ")
OR
(segid " " and resid "15 " and name "HE1 ")
)
5.000 5.000 0.000 peak 2951 weight 0.10000E+01 volume 0.51200E+00 ppm1 1.346 ppm2 1.929
ASSI (
(segid " " and resid "36 " and name "HB2 ")
)(
(segid " " and resid "12 " and name "HB1 ")
)
6.000 6.000 0.000 peak 2952 weight 0.10000E+01 volume 0.15400E+00 ppm1 1.347 ppm2 2.622
ASSI (
(segid " " and resid "36 " and name "HB1 ")
)(
(segid " " and resid "36 " and name "HN ")
)
5.000 5.000 0.000 peak 2946 weight 0.10000E+01 volume 0.62700E+00 ppm1 1.669 ppm2 8.028
ASSI (
(segid " " and resid "36 " and name "HB2 ")
)(
(segid " " and resid "36 " and name "HN ")
)
5.000 5.000 0.000 peak 2955 weight 0.10000E+01 volume 0.78700E+00 ppm1 1.347 ppm2 8.030
ASSI (
(segid " " and resid "36 " and name "HB1 ")
)(
(segid " " and resid "37 " and name "HN ")
)
5.000 5.000 0.000 peak 2947 weight 0.10000E+01 volume 0.61600E+00 ppm1 1.669 ppm2 8.299
ASSI (
(segid " " and resid "36 " and name "HB2 ")
)(
(segid " " and resid "37 " and name "HN ")
)
5.000 5.000 0.000 peak 2956 weight 0.10000E+01 volume 0.33000E+00 ppm1 1.345 ppm2 8.300
ASSI (
(segid " " and resid "15 " and name "HG1 ")
)(
(segid " " and resid "38 " and name "HB3 ")
OR
(segid " " and resid "38 " and name "HB2 ")
OR
(segid " " and resid "38 " and name "HB1 ")
OR
(segid " " and resid "36 " and name "HB2 ")
)
6.000 6.000 0.000 peak 2000 weight 0.10000E+01 volume 0.71000E-01 ppm1 2.875 ppm2 1.389
ASSI (
(segid " " and resid "62 " and name "HB1 ")
)(
(segid " " and resid "62 " and name "HG2 ")
)
5.000 5.000 0.000 peak 4147 weight 0.10000E+01 volume 0.82400E+00 ppm1 1.513 ppm2 0.440
ASSI (
(segid " " and resid "62 " and name "HB2 ")
)(
(segid " " and resid "62 " and name "HG2 ")
)
5.000 5.000 0.000 peak 4138 weight 0.10000E+01 volume 0.64600E+00 ppm1 1.854 ppm2 0.440
ASSI (
(segid " " and resid "62 " and name "HB1 ")
)(
(segid " " and resid "59 " and name "HA ")
)
5.000 5.000 0.000 peak 4151 weight 0.10000E+01 volume 0.33000E+00 ppm1 1.513 ppm2 3.790
ASSI (
(segid " " and resid "62 " and name "HB2 ")
)(
(segid " " and resid "59 " and name "HA ")
)
5.000 5.000 0.000 peak 4143 weight 0.10000E+01 volume 0.42900E+00 ppm1 1.854 ppm2 3.794
ASSI (
(segid " " and resid "62 " and name "HB2 ")
)(
(segid " " and resid "27 " and name "HE2 ")
OR
(segid " " and resid "27 " and name "HE1 ")
)
6.000 6.000 0.000 peak 4144 weight 0.10000E+01 volume 0.10600E+00 ppm1 1.857 ppm2 6.816
ASSI (
(segid " " and resid "62 " and name "HB1 ")
)(
(segid " " and resid "63 " and name "HN ")
)
5.000 5.000 0.000 peak 4154 weight 0.10000E+01 volume 0.51600E+00 ppm1 1.510 ppm2 7.710
ASSI (
(segid " " and resid "62 " and name "HB2 ")
)(
(segid " " and resid "63 " and name "HN ")
)
5.000 5.000 0.000 peak 4145 weight 0.10000E+01 volume 0.62700E+00 ppm1 1.852 ppm2 7.713
ASSI (
(segid " " and resid "62 " and name "HB1 ")
)(
(segid " " and resid "62 " and name "HN ")
)
5.000 5.000 0.000 peak 4155 weight 0.10000E+01 volume 0.79200E+00 ppm1 1.511 ppm2 8.248
ASSI (
(segid " " and resid "62 " and name "HB2 ")
)(
(segid " " and resid "62 " and name "HN ")
)
5.000 5.000 0.000 peak 4146 weight 0.10000E+01 volume 0.82700E+00 ppm1 1.852 ppm2 8.251
ASSI (
(segid " " and resid "68 " and name "HG1 ")
OR
(segid " " and resid "63 " and name "HG2 ")
)(
(segid " " and resid "68 " and name "HE21")
OR
(segid " " and resid "63 " and name "HE21")
)
5.000 5.000 0.000 peak 4386 weight 0.10000E+01 volume 0.34800E+00 ppm1 2.327 ppm2 7.407
ASSI (
(segid " " and resid "68 " and name "HG2 ")
OR
(segid " " and resid "68 " and name "HG1 ")
)(
(segid " " and resid "69 " and name "HN ")
OR
(segid " " and resid "68 " and name "HN ")
)
5.000 5.000 0.000 peak 4384 weight 0.10000E+01 volume 0.10480E+01 ppm1 2.275 ppm2 7.897
ASSI (
(segid " " and resid "68 " and name "HG1 ")
)(
(segid " " and resid "69 " and name "HN ")
OR
(segid " " and resid "68 " and name "HN ")
)
5.000 5.000 0.000 peak 4380 weight 0.10000E+01 volume 0.93900E+00 ppm1 2.325 ppm2 7.900
ASSI (
(segid " " and resid "68 " and name "HG2 ")
OR
(segid " " and resid "68 " and name "HG1 ")
)(
(segid " " and resid "65 " and name "HD23")
OR
(segid " " and resid "65 " and name "HD22")
OR
(segid " " and resid "65 " and name "HD21")
)
6.000 6.000 0.000 peak 4377 weight 0.10000E+01 volume 0.23500E+00 ppm1 2.321 ppm2 0.764
ASSI (
(segid " " and resid "68 " and name "HG2 ")
OR
(segid " " and resid "68 " and name "HG1 ")
OR
(segid " " and resid "63 " and name "HG2 ")
)(
(segid " " and resid "68 " and name "HE22")
OR
(segid " " and resid "63 " and name "HE22")
)
6.000 6.000 0.000 peak 4212 weight 0.10000E+01 volume 0.20000E+00 ppm1 2.307 ppm2 6.871
ASSI (
(segid " " and resid "14 " and name "HB1 ")
)(
(segid " " and resid "14 " and name "HN ")
)
5.000 5.000 0.000 peak 1957 weight 0.10000E+01 volume 0.47400E+00 ppm1 1.840 ppm2 8.096
ASSI (
(segid " " and resid "63 " and name "HG2 ")
)(
(segid " " and resid "67 " and name "HD2 ")
OR
(segid " " and resid "67 " and name "HD1 ")
)
6.000 6.000 0.000 peak 4207 weight 0.10000E+01 volume 0.22000E+00 ppm1 2.303 ppm2 3.143
ASSI (
(segid " " and resid "63 " and name "HG1 ")
)(
(segid " " and resid "67 " and name "HD2 ")
OR
(segid " " and resid "67 " and name "HD1 ")
)
6.000 6.000 0.000 peak 4197 weight 0.10000E+01 volume 0.11700E+00 ppm1 2.506 ppm2 3.149
ASSI (
(segid " " and resid "63 " and name "HG1 ")
)(
(segid " " and resid "60 " and name "HA ")
)
6.000 6.000 0.000 peak 4199 weight 0.10000E+01 volume 0.23000E+00 ppm1 2.507 ppm2 4.299
ASSI (
(segid " " and resid "68 " and name "HG2 ")
OR
(segid " " and resid "68 " and name "HG1 ")
OR
(segid " " and resid "63 " and name "HG2 ")
)(
(segid " " and resid "68 " and name "HE21")
OR
(segid " " and resid "63 " and name "HE21")
)
5.000 5.000 0.000 peak 4210 weight 0.10000E+01 volume 0.38300E+00 ppm1 2.309 ppm2 7.414
ASSI (
(segid " " and resid "63 " and name "HG1 ")
)(
(segid " " and resid "63 " and name "HE21")
)
6.000 6.000 0.000 peak 4201 weight 0.10000E+01 volume 0.27600E+00 ppm1 2.510 ppm2 7.436
ASSI (
(segid " " and resid "63 " and name "HG2 ")
)(
(segid " " and resid "63 " and name "HN ")
)
5.000 5.000 0.000 peak 4209 weight 0.10000E+01 volume 0.41900E+00 ppm1 2.304 ppm2 7.714
ASSI (
(segid " " and resid "63 " and name "HG1 ")
)(
(segid " " and resid "64 " and name "HN ")
)
6.000 6.000 0.000 peak 4203 weight 0.10000E+01 volume 0.12900E+00 ppm1 2.507 ppm2 8.125
ASSI (
(segid " " and resid "63 " and name "HG2 ")
)(
(segid " " and resid "64 " and name "HN ")
)
6.000 6.000 0.000 peak 4211 weight 0.10000E+01 volume 0.21200E+00 ppm1 2.302 ppm2 8.132
ASSI (
(segid " " and resid "14 " and name "HB2 ")
)(
(segid " " and resid "14 " and name "HN ")
)
5.000 5.000 0.000 peak 1966 weight 0.10000E+01 volume 0.43800E+00 ppm1 1.778 ppm2 8.094
ASSI (
(segid " " and resid "14 " and name "HB2 ")
)(
(segid " " and resid "15 " and name "HN ")
)
5.000 5.000 0.000 peak 1967 weight 0.10000E+01 volume 0.44000E+00 ppm1 1.777 ppm2 8.810
ASSI (
(segid " " and resid "14 " and name "HB1 ")
)(
(segid " " and resid "15 " and name "HN ")
)
5.000 5.000 0.000 peak 1958 weight 0.10000E+01 volume 0.39500E+00 ppm1 1.840 ppm2 8.808
ASSI (
(segid " " and resid "63 " and name "HG1 ")
)(
(segid " " and resid "63 " and name "HN ")
)
5.000 5.000 0.000 peak 4202 weight 0.10000E+01 volume 0.47500E+00 ppm1 2.510 ppm2 7.717
ASSI (
(segid " " and resid "63 " and name "HG1 ")
OR
(segid " " and resid "31 " and name "HG2 ")
OR
(segid " " and resid "31 " and name "HG1 ")
)(
(segid " " and resid "63 " and name "HE22")
OR
(segid " " and resid "31 " and name "HE22")
)
6.000 6.000 0.000 peak 4200 weight 0.10000E+01 volume 0.21500E+00 ppm1 2.505 ppm2 6.850
ASSI (
(segid " " and resid "31 " and name "HG2 ")
OR
(segid " " and resid "31 " and name "HG1 ")
)(
(segid " " and resid "32 " and name "HB3 ")
OR
(segid " " and resid "32 " and name "HB2 ")
OR
(segid " " and resid "32 " and name "HB1 ")
)
6.000 6.000 0.000 peak 2839 weight 0.10000E+01 volume 0.13400E+00 ppm1 2.453 ppm2 1.423
ASSI (
(segid " " and resid "31 " and name "HG2 ")
OR
(segid " " and resid "31 " and name "HG1 ")
)(
(segid " " and resid "31 " and name "HE22")
)
5.000 5.000 0.000 peak 2846 weight 0.10000E+01 volume 0.30600E+00 ppm1 2.451 ppm2 6.885
ASSI (
(segid " " and resid "45 " and name "HG1 ")
OR
(segid " " and resid "31 " and name "HG2 ")
OR
(segid " " and resid "31 " and name "HG1 ")
)(
(segid " " and resid "45 " and name "HE21")
OR
(segid " " and resid "31 " and name "HE21")
)
5.000 5.000 0.000 peak 2847 weight 0.10000E+01 volume 0.66900E+00 ppm1 2.451 ppm2 7.551
ASSI (
(segid " " and resid "31 " and name "HG2 ")
OR
(segid " " and resid "31 " and name "HG1 ")
)(
(segid " " and resid "34 " and name "HN ")
)
6.000 6.000 0.000 peak 2848 weight 0.10000E+01 volume 0.16100E+00 ppm1 2.451 ppm2 7.666
ASSI (
(segid " " and resid "31 " and name "HG2 ")
OR
(segid " " and resid "31 " and name "HG1 ")
)(
(segid " " and resid "31 " and name "HN ")
)
5.000 5.000 0.000 peak 2849 weight 0.10000E+01 volume 0.10080E+01 ppm1 2.452 ppm2 7.974
ASSI (
(segid " " and resid "31 " and name "HG2 ")
OR
(segid " " and resid "31 " and name "HG1 ")
)(
(segid " " and resid "33 " and name "HN ")
)
6.000 6.000 0.000 peak 2850 weight 0.10000E+01 volume 0.17400E+00 ppm1 2.454 ppm2 8.070
ASSI (
(segid " " and resid "31 " and name "HG2 ")
OR
(segid " " and resid "31 " and name "HG1 ")
)(
(segid " " and resid "32 " and name "HN ")
)
5.000 5.000 0.000 peak 2851 weight 0.10000E+01 volume 0.31200E+00 ppm1 2.454 ppm2 8.758
ASSI (
(segid " " and resid "45 " and name "HG2 ")
)(
(segid " " and resid "45 " and name "HE21")
)
6.000 6.000 0.000 peak 3457 weight 0.10000E+01 volume 0.15500E+00 ppm1 2.355 ppm2 7.580
ASSI (
(segid " " and resid "45 " and name "HG2 ")
)(
(segid " " and resid "47 " and name "HB2 ")
OR
(segid " " and resid "44 " and name "HG2 ")
OR
(segid " " and resid "44 " and name "HG1 ")
)
6.000 6.000 0.000 peak 3452 weight 0.10000E+01 volume 0.27600E+00 ppm1 2.355 ppm2 1.587
ASSI (
(segid " " and resid "45 " and name "HG1 ")
)(
(segid " " and resid "44 " and name "HG2 ")
OR
(segid " " and resid "44 " and name "HG1 ")
)
6.000 6.000 0.000 peak 3446 weight 0.10000E+01 volume 0.23700E+00 ppm1 2.416 ppm2 1.588
ASSI (
(segid " " and resid "45 " and name "HG2 ")
)(
(segid " " and resid "45 " and name "HN ")
)
5.000 5.000 0.000 peak 3456 weight 0.10000E+01 volume 0.50500E+00 ppm1 2.355 ppm2 7.410
ASSI (
(segid " " and resid "45 " and name "HG1 ")
)(
(segid " " and resid "45 " and name "HN ")
)
5.000 5.000 0.000 peak 3450 weight 0.10000E+01 volume 0.42800E+00 ppm1 2.417 ppm2 7.411
ASSI (
(segid " " and resid "45 " and name "HG1 ")
)(
(segid " " and resid "45 " and name "HE21")
)
6.000 6.000 0.000 peak 3451 weight 0.10000E+01 volume 0.27000E+00 ppm1 2.418 ppm2 7.580
ASSI (
(segid " " and resid "42 " and name "HG1 ")
)(
(segid " " and resid "46 " and name "HN ")
)
6.000 6.000 0.000 peak 3321 weight 0.10000E+01 volume 0.17400E+00 ppm1 2.720 ppm2 8.398
ASSI (
(segid " " and resid "42 " and name "HG2 ")
)(
(segid " " and resid "48 " and name "HA ")
OR
(segid " " and resid "43 " and name "HA ")
)
6.000 6.000 0.000 peak 3333 weight 0.10000E+01 volume 0.12100E+00 ppm1 2.096 ppm2 5.467
ASSI (
(segid " " and resid "42 " and name "HG1 ")
)(
(segid " " and resid "48 " and name "HG ")
)
6.000 6.000 0.000 peak 3313 weight 0.10000E+01 volume 0.10400E+00 ppm1 2.720 ppm2 1.564
ASSI (
(segid " " and resid "42 " and name "HG2 ")
)(
(segid " " and resid "46 " and name "HN ")
)
6.000 6.000 0.000 peak 3335 weight 0.10000E+01 volume 0.16200E+00 ppm1 2.090 ppm2 8.398
ASSI (
(segid " " and resid "42 " and name "HG2 ")
)(
(segid " " and resid "46 " and name "HA ")
)
5.000 5.000 0.000 peak 3332 weight 0.10000E+01 volume 0.53600E+00 ppm1 2.094 ppm2 4.401
ASSI (
(segid " " and resid "42 " and name "HG2 ")
)(
(segid " " and resid "48 " and name "HD22")
OR
(segid " " and resid "48 " and name "HD21")
OR
(segid " " and resid "25 " and name "HD13")
OR
(segid " " and resid "25 " and name "HD12")
OR
(segid " " and resid "25 " and name "HD11")
)
5.000 5.000 0.000 peak 3324 weight 0.10000E+01 volume 0.11560E+01 ppm1 2.095 ppm2 0.697
ASSI (
(segid " " and resid "42 " and name "HG2 ")
)(
(segid " " and resid "46 " and name "HB1 ")
OR
(segid " " and resid "26 " and name "HB1 ")
)
6.000 6.000 0.000 peak 3330 weight 0.10000E+01 volume 0.11100E+00 ppm1 2.089 ppm2 3.336
ASSI (
(segid " " and resid "42 " and name "HG1 ")
)(
(segid " " and resid "46 " and name "HB1 ")
OR
(segid " " and resid "26 " and name "HB1 ")
)
6.000 6.000 0.000 peak 3317 weight 0.10000E+01 volume 0.13500E+00 ppm1 2.720 ppm2 3.339
ASSI (
(segid " " and resid "42 " and name "HG1 ")
)(
(segid " " and resid "43 " and name "HN ")
)
5.000 5.000 0.000 peak 3323 weight 0.10000E+01 volume 0.33500E+00 ppm1 2.720 ppm2 8.955
ASSI (
(segid " " and resid "42 " and name "HG1 ")
)(
(segid " " and resid "46 " and name "HA ")
)
5.000 5.000 0.000 peak 3318 weight 0.10000E+01 volume 0.52700E+00 ppm1 2.720 ppm2 4.405
ASSI (
(segid " " and resid "42 " and name "HG2 ")
)(
(segid " " and resid "48 " and name "HG ")
OR
(segid " " and resid "47 " and name "HB2 ")
)
6.000 6.000 0.000 peak 3325 weight 0.10000E+01 volume 0.13400E+00 ppm1 2.094 ppm2 1.573
ASSI (
(segid " " and resid "42 " and name "HG2 ")
)(
(segid " " and resid "26 " and name "HB2 ")
)
6.000 6.000 0.000 peak 3331 weight 0.10000E+01 volume 0.11200E+00 ppm1 2.094 ppm2 3.147
ASSI (
(segid " " and resid "42 " and name "HG2 ")
)(
(segid " " and resid "42 " and name "HN ")
)
6.000 6.000 0.000 peak 3336 weight 0.10000E+01 volume 0.12100E+00 ppm1 2.094 ppm2 8.554
ASSI (
(segid " " and resid "42 " and name "HG1 ")
)(
(segid " " and resid "42 " and name "HN ")
)
6.000 6.000 0.000 peak 3322 weight 0.10000E+01 volume 0.11600E+00 ppm1 2.718 ppm2 8.551
ASSI (
(segid " " and resid "42 " and name "HG2 ")
)(
(segid " " and resid "43 " and name "HN ")
)
5.000 5.000 0.000 peak 3337 weight 0.10000E+01 volume 0.32200E+00 ppm1 2.089 ppm2 8.951
ASSI (
(segid " " and resid "40 " and name "HB ")
)(
(segid " " and resid "28 " and name "HG1 ")
)
5.000 5.000 0.000 peak 1819 weight 0.10000E+01 volume 0.60800E+00 ppm1 1.969 ppm2 2.293
ASSI (
(segid " " and resid "40 " and name "HB ")
)(
(segid " " and resid "29 " and name "HA ")
OR
(segid " " and resid "28 " and name "HA ")
)
5.000 5.000 0.000 peak 3122 weight 0.10000E+01 volume 0.31800E+00 ppm1 1.971 ppm2 4.489
ASSI (
(segid " " and resid "40 " and name "HB ")
)(
(segid " " and resid "28 " and name "HN ")
)
5.000 5.000 0.000 peak 3124 weight 0.10000E+01 volume 0.54600E+00 ppm1 1.971 ppm2 8.705
ASSI (
(segid " " and resid "40 " and name "HB ")
)(
(segid " " and resid "40 " and name "HN ")
)
5.000 5.000 0.000 peak 3125 weight 0.10000E+01 volume 0.10920E+01 ppm1 1.971 ppm2 9.347
ASSI (
(segid " " and resid "55 " and name "HG1 ")
)(
(segid " " and resid "58 " and name "HN ")
)
6.000 6.000 0.000 peak 3837 weight 0.10000E+01 volume 0.92000E-01 ppm1 2.458 ppm2 6.162
ASSI (
(segid " " and resid "55 " and name "HG2 ")
)(
(segid " " and resid "58 " and name "HN ")
)
6.000 6.000 0.000 peak 3851 weight 0.10000E+01 volume 0.10400E+00 ppm1 2.237 ppm2 6.172
ASSI (
(segid " " and resid "55 " and name "HG1 ")
)(
(segid " " and resid "52 " and name "HB1 ")
)
5.000 5.000 0.000 peak 3835 weight 0.10000E+01 volume 0.55500E+00 ppm1 2.456 ppm2 3.055
ASSI (
(segid " " and resid "55 " and name "HG1 ")
)(
(segid " " and resid "55 " and name "HN ")
)
5.000 5.000 0.000 peak 3838 weight 0.10000E+01 volume 0.62100E+00 ppm1 2.456 ppm2 7.561
ASSI (
(segid " " and resid "55 " and name "HG2 ")
)(
(segid " " and resid "57 " and name "HE1 ")
)
6.000 6.000 0.000 peak 3856 weight 0.10000E+01 volume 0.11400E+00 ppm1 2.246 ppm2 10.307
ASSI (
(segid " " and resid "55 " and name "HG2 ")
)(
(segid " " and resid "52 " and name "HB1 ")
)
5.000 5.000 0.000 peak 3849 weight 0.10000E+01 volume 0.37200E+00 ppm1 2.245 ppm2 3.055
ASSI (
(segid " " and resid "55 " and name "HG2 ")
)(
(segid " " and resid "55 " and name "HN ")
)
5.000 5.000 0.000 peak 3852 weight 0.10000E+01 volume 0.51700E+00 ppm1 2.241 ppm2 7.556
ASSI (
(segid " " and resid "55 " and name "HG2 ")
)(
(segid " " and resid "56 " and name "HN ")
)
6.000 6.000 0.000 peak 3855 weight 0.10000E+01 volume 0.20200E+00 ppm1 2.243 ppm2 9.015
ASSI (
(segid " " and resid "55 " and name "HG1 ")
)(
(segid " " and resid "57 " and name "HE1 ")
)
6.000 6.000 0.000 peak 3843 weight 0.10000E+01 volume 0.18400E+00 ppm1 2.455 ppm2 10.311
ASSI (
(segid " " and resid "55 " and name "HG1 ")
)(
(segid " " and resid "57 " and name "HN ")
OR
(segid " " and resid "56 " and name "HN ")
)
6.000 6.000 0.000 peak 3841 weight 0.10000E+01 volume 0.12800E+00 ppm1 2.457 ppm2 9.004
ASSI (
(segid " " and resid "55 " and name "HG1 ")
)(
(segid " " and resid "54 " and name "HN ")
)
6.000 6.000 0.000 peak 3840 weight 0.10000E+01 volume 0.96000E-01 ppm1 2.456 ppm2 8.211
ASSI (
(segid " " and resid "55 " and name "HG2 ")
)(
(segid " " and resid "54 " and name "HN ")
)
6.000 6.000 0.000 peak 3854 weight 0.10000E+01 volume 0.10600E+00 ppm1 2.243 ppm2 8.204
ASSI (
(segid " " and resid "55 " and name "HG1 ")
)(
(segid " " and resid "52 " and name "HN ")
)
6.000 6.000 0.000 peak 3842 weight 0.10000E+01 volume 0.64000E-01 ppm1 2.454 ppm2 8.677
ASSI (
(segid " " and resid "39 " and name "HB ")
)(
(segid " " and resid "38 " and name "HB3 ")
OR
(segid " " and resid "38 " and name "HB2 ")
OR
(segid " " and resid "38 " and name "HB1 ")
)
5.000 5.000 0.000 peak 3033 weight 0.10000E+01 volume 0.44700E+00 ppm1 1.694 ppm2 1.376
ASSI (
(segid " " and resid "39 " and name "HB ")
)(
(segid " " and resid "40 " and name "HN ")
)
5.000 5.000 0.000 peak 3044 weight 0.10000E+01 volume 0.30500E+00 ppm1 1.692 ppm2 9.342
ASSI (
(segid " " and resid "39 " and name "HB ")
)(
(segid " " and resid "38 " and name "HA ")
)
6.000 6.000 0.000 peak 3039 weight 0.10000E+01 volume 0.12300E+00 ppm1 1.693 ppm2 4.630
ASSI (
(segid " " and resid "39 " and name "HB ")
)(
(segid " " and resid "51 " and name "HN ")
)
6.000 6.000 0.000 peak 3045 weight 0.10000E+01 volume 0.18400E+00 ppm1 1.696 ppm2 9.807
ASSI (
(segid " " and resid "39 " and name "HB ")
)(
(segid " " and resid "39 " and name "HN ")
)
5.000 5.000 0.000 peak 3043 weight 0.10000E+01 volume 0.10780E+01 ppm1 1.696 ppm2 9.036
ASSI (
(segid " " and resid "39 " and name "HB ")
)(
(segid " " and resid "51 " and name "HB3 ")
OR
(segid " " and resid "51 " and name "HB2 ")
OR
(segid " " and resid "51 " and name "HB1 ")
)
5.000 5.000 0.000 peak 3031 weight 0.10000E+01 volume 0.78100E+00 ppm1 1.696 ppm2 1.089
ASSI (
(segid " " and resid "39 " and name "HB ")
)(
(segid " " and resid "58 " and name "HG13")
OR
(segid " " and resid "58 " and name "HG12")
OR
(segid " " and resid "58 " and name "HG11")
)
5.000 5.000 0.000 peak 3027 weight 0.10000E+01 volume 0.72300E+00 ppm1 1.696 ppm2 0.224
ASSI (
(segid " " and resid "39 " and name "HB ")
)(
(segid " " and resid "62 " and name "HG1 ")
OR
(segid " " and resid "53 " and name "HB1 ")
)
6.000 6.000 0.000 peak 3035 weight 0.10000E+01 volume 0.22700E+00 ppm1 1.692 ppm2 2.010
ASSI (
(segid " " and resid "39 " and name "HB ")
)(
(segid " " and resid "53 " and name "HA ")
)
6.000 6.000 0.000 peak 3037 weight 0.10000E+01 volume 0.12100E+00 ppm1 1.696 ppm2 3.911
ASSI (
(segid " " and resid "39 " and name "HB ")
)(
(segid " " and resid "52 " and name "HN ")
OR
(segid " " and resid "30 " and name "HN ")
)
6.000 6.000 0.000 peak 3042 weight 0.10000E+01 volume 0.13200E+00 ppm1 1.696 ppm2 8.685
ASSI (
(segid " " and resid "39 " and name "HB ")
)(
(segid " " and resid "29 " and name "HE22")
OR
(segid " " and resid "27 " and name "HD2 ")
OR
(segid " " and resid "27 " and name "HD1 ")
)
6.000 6.000 0.000 peak 3041 weight 0.10000E+01 volume 0.10700E+00 ppm1 1.690 ppm2 6.710
ASSI (
(segid " " and resid "39 " and name "HB ")
)(
(segid " " and resid "30 " and name "HB1 ")
OR
(segid " " and resid "27 " and name "HB2 ")
)
6.000 6.000 0.000 peak 3036 weight 0.10000E+01 volume 0.86000E-01 ppm1 1.696 ppm2 2.838
ASSI (
(segid " " and resid "39 " and name "HB ")
)(
(segid " " and resid "53 " and name "HD1 ")
)
6.000 6.000 0.000 peak 3038 weight 0.10000E+01 volume 0.12200E+00 ppm1 1.696 ppm2 4.055
ASSI (
(segid " " and resid "9 " and name "HB2 ")
OR
(segid " " and resid "9 " and name "HB1 ")
)(
(segid " " and resid "10 " and name "HA ")
)
6.000 6.000 0.000 peak 1793 weight 0.10000E+01 volume 0.12700E+00 ppm1 2.710 ppm2 4.238
ASSI (
(segid " " and resid "9 " and name "HB2 ")
OR
(segid " " and resid "9 " and name "HB1 ")
)(
(segid " " and resid "48 " and name "HD13")
OR
(segid " " and resid "48 " and name "HD12")
OR
(segid " " and resid "48 " and name "HD11")
OR
(segid " " and resid "10 " and name "HG23")
OR
(segid " " and resid "10 " and name "HG22")
OR
(segid " " and resid "10 " and name "HG21")
)
5.000 5.000 0.000 peak 1791 weight 0.10000E+01 volume 0.14520E+01 ppm1 2.713 ppm2 0.741
ASSI (
(segid " " and resid "9 " and name "HB2 ")
OR
(segid " " and resid "9 " and name "HB1 ")
)(
(segid " " and resid "40 " and name "HG23")
OR
(segid " " and resid "40 " and name "HG22")
OR
(segid " " and resid "40 " and name "HG21")
OR
(segid " " and resid "10 " and name "HG12")
)
6.000 6.000 0.000 peak 3781 weight 0.10000E+01 volume 0.21200E+00 ppm1 2.710 ppm2 0.844
ASSI (
(segid " " and resid "9 " and name "HB2 ")
OR
(segid " " and resid "9 " and name "HB1 ")
)(
(segid " " and resid "8 " and name "HA ")
)
5.000 5.000 0.000 peak 1795 weight 0.10000E+01 volume 0.30200E+00 ppm1 2.712 ppm2 4.603
ASSI (
(segid " " and resid "9 " and name "HB2 ")
)(
(segid " " and resid "10 " and name "HB ")
)
6.000 6.000 0.000 peak 1792 weight 0.10000E+01 volume 0.13500E+00 ppm1 2.709 ppm2 1.727
ASSI (
(segid " " and resid "9 " and name "HB2 ")
OR
(segid " " and resid "9 " and name "HB1 ")
)(
(segid " " and resid "9 " and name "HD21")
)
5.000 5.000 0.000 peak 1797 weight 0.10000E+01 volume 0.10460E+01 ppm1 2.711 ppm2 7.577
ASSI (
(segid " " and resid "9 " and name "HB2 ")
OR
(segid " " and resid "9 " and name "HB1 ")
)(
(segid " " and resid "10 " and name "HN ")
)
5.000 5.000 0.000 peak 1798 weight 0.10000E+01 volume 0.64100E+00 ppm1 2.708 ppm2 7.691
ASSI (
(segid " " and resid "9 " and name "HB1 ")
)(
(segid " " and resid "9 " and name "HN ")
)
5.000 5.000 0.000 peak 1799 weight 0.10000E+01 volume 0.10970E+01 ppm1 2.715 ppm2 9.140
ASSI (
(segid " " and resid "9 " and name "HB2 ")
OR
(segid " " and resid "9 " and name "HB1 ")
)(
(segid " " and resid "9 " and name "HD22")
)
5.000 5.000 0.000 peak 1796 weight 0.10000E+01 volume 0.56000E+00 ppm1 2.708 ppm2 6.855
ASSI (
(segid " " and resid "30 " and name "HB1 ")
)(
(segid " " and resid "40 " and name "HG11")
OR
(segid " " and resid "38 " and name "HB3 ")
OR
(segid " " and resid "38 " and name "HB2 ")
)
5.000 5.000 0.000 peak 2781 weight 0.10000E+01 volume 0.42200E+00 ppm1 2.825 ppm2 1.372
ASSI (
(segid " " and resid "30 " and name "HB1 ")
)(
(segid " " and resid "39 " and name "HA ")
OR
(segid " " and resid "29 " and name "HA ")
)
5.000 5.000 0.000 peak 2784 weight 0.10000E+01 volume 0.30000E+00 ppm1 2.819 ppm2 4.501
ASSI (
(segid " " and resid "30 " and name "HB2 ")
)(
(segid " " and resid "30 " and name "HN ")
)
5.000 5.000 0.000 peak 2801 weight 0.10000E+01 volume 0.84400E+00 ppm1 2.702 ppm2 8.685
ASSI (
(segid " " and resid "30 " and name "HB2 ")
)(
(segid " " and resid "40 " and name "HG11")
OR
(segid " " and resid "38 " and name "HB3 ")
OR
(segid " " and resid "38 " and name "HB2 ")
)
5.000 5.000 0.000 peak 2793 weight 0.10000E+01 volume 0.47200E+00 ppm1 2.702 ppm2 1.381
ASSI (
(segid " " and resid "75 " and name "HB1 ")
OR
(segid " " and resid "30 " and name "HB1 ")
)(
(segid " " and resid "76 " and name "HN ")
OR
(segid " " and resid "31 " and name "HN ")
)
5.000 5.000 0.000 peak 2789 weight 0.10000E+01 volume 0.31900E+00 ppm1 2.821 ppm2 7.975
ASSI (
(segid " " and resid "30 " and name "HB2 ")
)(
(segid " " and resid "30 " and name "HD21")
)
5.000 5.000 0.000 peak 2798 weight 0.10000E+01 volume 0.59000E+00 ppm1 2.702 ppm2 7.299
ASSI (
(segid " " and resid "30 " and name "HB2 ")
)(
(segid " " and resid "38 " and name "HN ")
)
5.000 5.000 0.000 peak 2799 weight 0.10000E+01 volume 0.44800E+00 ppm1 2.702 ppm2 7.809
ASSI (
(segid " " and resid "30 " and name "HB1 ")
)(
(segid " " and resid "38 " and name "HN ")
)
5.000 5.000 0.000 peak 2788 weight 0.10000E+01 volume 0.46900E+00 ppm1 2.821 ppm2 7.813
ASSI (
(segid " " and resid "75 " and name "HB2 ")
OR
(segid " " and resid "30 " and name "HB2 ")
)(
(segid " " and resid "76 " and name "HN ")
OR
(segid " " and resid "31 " and name "HN ")
)
5.000 5.000 0.000 peak 2800 weight 0.10000E+01 volume 0.35100E+00 ppm1 2.702 ppm2 7.976
ASSI (
(segid " " and resid "30 " and name "HB2 ")
)(
(segid " " and resid "37 " and name "HA ")
)
6.000 6.000 0.000 peak 2794 weight 0.10000E+01 volume 0.20300E+00 ppm1 2.709 ppm2 4.196
ASSI (
(segid " " and resid "30 " and name "HB1 ")
)(
(segid " " and resid "30 " and name "HN ")
)
5.000 5.000 0.000 peak 2790 weight 0.10000E+01 volume 0.85700E+00 ppm1 2.821 ppm2 8.686
ASSI (
(segid " " and resid "30 " and name "HB1 ")
)(
(segid " " and resid "30 " and name "HD21")
)
5.000 5.000 0.000 peak 2787 weight 0.10000E+01 volume 0.69500E+00 ppm1 2.821 ppm2 7.299
ASSI (
(segid " " and resid "30 " and name "HB1 ")
)(
(segid " " and resid "37 " and name "HA ")
)
6.000 6.000 0.000 peak 2783 weight 0.10000E+01 volume 0.26700E+00 ppm1 2.821 ppm2 4.199
ASSI (
(segid " " and resid "30 " and name "HB1 ")
)(
(segid " " and resid "30 " and name "HD22")
)
5.000 5.000 0.000 peak 2786 weight 0.10000E+01 volume 0.39400E+00 ppm1 2.821 ppm2 6.776
ASSI (
(segid " " and resid "34 " and name "HB2 ")
)(
(segid " " and resid "37 " and name "HA ")
OR
(segid " " and resid "31 " and name "HA ")
OR
(segid " " and resid "10 " and name "HA ")
)
6.000 6.000 0.000 peak 2914 weight 0.10000E+01 volume 0.90000E-01 ppm1 2.984 ppm2 4.229
ASSI (
(segid " " and resid "30 " and name "HB2 ")
)(
(segid " " and resid "30 " and name "HD22")
)
5.000 5.000 0.000 peak 2797 weight 0.10000E+01 volume 0.39000E+00 ppm1 2.702 ppm2 6.777
ASSI (
(segid " " and resid "34 " and name "HB2 ")
)(
(segid " " and resid "10 " and name "HG23")
OR
(segid " " and resid "10 " and name "HG22")
OR
(segid " " and resid "10 " and name "HG21")
)
6.000 6.000 0.000 peak 2908 weight 0.10000E+01 volume 0.12700E+00 ppm1 2.986 ppm2 0.734
ASSI (
(segid " " and resid "34 " and name "HB2 ")
)(
(segid " " and resid "11 " and name "HG23")
OR
(segid " " and resid "11 " and name "HG22")
OR
(segid " " and resid "11 " and name "HG21")
)
6.000 6.000 0.000 peak 2909 weight 0.10000E+01 volume 0.13900E+00 ppm1 2.981 ppm2 1.017
ASSI (
(segid " " and resid "34 " and name "HB1 ")
)(
(segid " " and resid "11 " and name "HG23")
OR
(segid " " and resid "11 " and name "HG22")
OR
(segid " " and resid "11 " and name "HG21")
)
6.000 6.000 0.000 peak 2895 weight 0.10000E+01 volume 0.19600E+00 ppm1 3.814 ppm2 1.019
ASSI (
(segid " " and resid "34 " and name "HB2 ")
)(
(segid " " and resid "8 " and name "HB2 ")
)
6.000 6.000 0.000 peak 2926 weight 0.10000E+01 volume 0.16800E+00 ppm1 2.989 ppm2 2.609
ASSI (
(segid " " and resid "34 " and name "HB2 ")
)(
(segid " " and resid "11 " and name "HA ")
)
5.000 5.000 0.000 peak 2915 weight 0.10000E+01 volume 0.40200E+00 ppm1 2.985 ppm2 4.494
ASSI (
(segid " " and resid "34 " and name "HB1 ")
)(
(segid " " and resid "11 " and name "HA ")
)
5.000 5.000 0.000 peak 2900 weight 0.10000E+01 volume 0.49700E+00 ppm1 3.815 ppm2 4.500
ASSI (
(segid " " and resid "34 " and name "HB2 ")
)(
(segid " " and resid "30 " and name "HD22")
)
5.000 5.000 0.000 peak 2917 weight 0.10000E+01 volume 0.42900E+00 ppm1 2.989 ppm2 6.776
ASSI (
(segid " " and resid "34 " and name "HB2 ")
)(
(segid " " and resid "30 " and name "HD21")
)
6.000 6.000 0.000 peak 2918 weight 0.10000E+01 volume 0.29700E+00 ppm1 2.986 ppm2 7.301
ASSI (
(segid " " and resid "34 " and name "HB2 ")
)(
(segid " " and resid "34 " and name "HN ")
)
5.000 5.000 0.000 peak 2919 weight 0.10000E+01 volume 0.10200E+01 ppm1 2.985 ppm2 7.639
ASSI (
(segid " " and resid "34 " and name "HB2 ")
)(
(segid " " and resid "31 " and name "HN ")
)
6.000 6.000 0.000 peak 2920 weight 0.10000E+01 volume 0.25200E+00 ppm1 2.988 ppm2 7.996
ASSI (
(segid " " and resid "34 " and name "HB1 ")
)(
(segid " " and resid "12 " and name "HN ")
OR
(segid " " and resid "11 " and name "HN ")
)
6.000 6.000 0.000 peak 2905 weight 0.10000E+01 volume 0.15800E+00 ppm1 3.814 ppm2 8.194
ASSI (
(segid " " and resid "34 " and name "HB2 ")
)(
(segid " " and resid "12 " and name "HN ")
)
6.000 6.000 0.000 peak 2921 weight 0.10000E+01 volume 0.15400E+00 ppm1 2.988 ppm2 8.196
ASSI (
(segid " " and resid "34 " and name "HB2 ")
)(
(segid " " and resid "35 " and name "HN ")
)
6.000 6.000 0.000 peak 2922 weight 0.10000E+01 volume 0.21600E+00 ppm1 2.980 ppm2 8.332
ASSI (
(segid " " and resid "34 " and name "HB1 ")
)(
(segid " " and resid "35 " and name "HN ")
)
6.000 6.000 0.000 peak 2906 weight 0.10000E+01 volume 0.16600E+00 ppm1 3.814 ppm2 8.330
ASSI (
(segid " " and resid "34 " and name "HB1 ")
)(
(segid " " and resid "10 " and name "HG23")
OR
(segid " " and resid "10 " and name "HG22")
OR
(segid " " and resid "10 " and name "HG21")
)
6.000 6.000 0.000 peak 2894 weight 0.10000E+01 volume 0.80000E-01 ppm1 3.811 ppm2 0.730
ASSI (
(segid " " and resid "34 " and name "HB1 ")
)(
(segid " " and resid "30 " and name "HD22")
)
6.000 6.000 0.000 peak 2902 weight 0.10000E+01 volume 0.27500E+00 ppm1 3.814 ppm2 6.777
ASSI (
(segid " " and resid "34 " and name "HB1 ")
)(
(segid " " and resid "34 " and name "HN ")
)
5.000 5.000 0.000 peak 2904 weight 0.10000E+01 volume 0.65300E+00 ppm1 3.812 ppm2 7.637
ASSI (
(segid " " and resid "34 " and name "HB1 ")
)(
(segid " " and resid "30 " and name "HD21")
)
6.000 6.000 0.000 peak 2903 weight 0.10000E+01 volume 0.18100E+00 ppm1 3.815 ppm2 7.301
ASSI (
(segid " " and resid "34 " and name "HB1 ")
)(
(segid " " and resid "8 " and name "HB2 ")
)
6.000 6.000 0.000 peak 2897 weight 0.10000E+01 volume 0.23700E+00 ppm1 3.815 ppm2 2.620
ASSI (
(segid " " and resid "34 " and name "HB1 ")
)(
(segid " " and resid "36 " and name "HN ")
OR
(segid " " and resid "31 " and name "HN ")
)
6.000 6.000 0.000 peak 2907 weight 0.10000E+01 volume 0.14600E+00 ppm1 3.812 ppm2 7.999
ASSI (
(segid " " and resid "34 " and name "HB2 ")
)(
(segid " " and resid "31 " and name "HB2 ")
)
6.000 6.000 0.000 peak 2910 weight 0.10000E+01 volume 0.17600E+00 ppm1 2.983 ppm2 1.991
ASSI (
(segid " " and resid "34 " and name "HB1 ")
)(
(segid " " and resid "31 " and name "HB2 ")
)
6.000 6.000 0.000 peak 2896 weight 0.10000E+01 volume 0.14300E+00 ppm1 3.816 ppm2 1.992
ASSI (
(segid " " and resid "75 " and name "HB1 ")
)(
(segid " " and resid "75 " and name "HN ")
)
6.000 6.000 0.000 peak 8635 weight 0.10000E+01 volume 0.13700E+00 ppm1 2.820 ppm2 8.439
ASSI (
(segid " " and resid "75 " and name "HB2 ")
)(
(segid " " and resid "75 " and name "HN ")
)
6.000 6.000 0.000 peak 8636 weight 0.10000E+01 volume 0.14500E+00 ppm1 2.691 ppm2 8.437
ASSI (
(segid " " and resid "66 " and name "HB2 ")
)(
(segid " " and resid "65 " and name "HB2 ")
OR
(segid " " and resid "63 " and name "HB2 ")
OR
(segid " " and resid "63 " and name "HB1 ")
)
6.000 6.000 0.000 peak 4339 weight 0.10000E+01 volume 0.11800E+00 ppm1 2.887 ppm2 2.127
ASSI (
(segid " " and resid "66 " and name "HB1 ")
)(
(segid " " and resid "63 " and name "HA ")
)
5.000 5.000 0.000 peak 4345 weight 0.10000E+01 volume 0.75800E+00 ppm1 2.684 ppm2 4.067
ASSI (
(segid " " and resid "66 " and name "HB2 ")
)(
(segid " " and resid "63 " and name "HA ")
)
5.000 5.000 0.000 peak 4341 weight 0.10000E+01 volume 0.67100E+00 ppm1 2.889 ppm2 4.072
ASSI (
(segid " " and resid "66 " and name "HB1 ")
)(
(segid " " and resid "67 " and name "HN ")
)
5.000 5.000 0.000 peak 4347 weight 0.10000E+01 volume 0.63200E+00 ppm1 2.682 ppm2 7.924
ASSI (
(segid " " and resid "66 " and name "HB2 ")
)(
(segid " " and resid "67 " and name "HN ")
)
5.000 5.000 0.000 peak 4343 weight 0.10000E+01 volume 0.60600E+00 ppm1 2.890 ppm2 7.926
ASSI (
(segid " " and resid "66 " and name "HB2 ")
)(
(segid " " and resid "66 " and name "HN ")
)
5.000 5.000 0.000 peak 4344 weight 0.10000E+01 volume 0.81800E+00 ppm1 2.889 ppm2 8.907
ASSI (
(segid " " and resid "66 " and name "HB1 ")
)(
(segid " " and resid "66 " and name "HN ")
)
5.000 5.000 0.000 peak 4348 weight 0.10000E+01 volume 0.92400E+00 ppm1 2.684 ppm2 8.910
ASSI (
(segid " " and resid "12 " and name "HB2 ")
)(
(segid " " and resid "35 " and name "HA1 ")
)
6.000 6.000 0.000 peak 1909 weight 0.10000E+01 volume 0.21500E+00 ppm1 3.030 ppm2 4.282
ASSI (
(segid " " and resid "12 " and name "HB2 ")
)(
(segid " " and resid "40 " and name "HD13")
OR
(segid " " and resid "40 " and name "HD12")
OR
(segid " " and resid "40 " and name "HD11")
)
6.000 6.000 0.000 peak 1903 weight 0.10000E+01 volume 0.13900E+00 ppm1 3.031 ppm2 0.752
ASSI (
(segid " " and resid "12 " and name "HB2 ")
)(
(segid " " and resid "38 " and name "HB3 ")
OR
(segid " " and resid "38 " and name "HB2 ")
OR
(segid " " and resid "36 " and name "HB2 ")
)
5.000 5.000 0.000 peak 1904 weight 0.10000E+01 volume 0.86400E+00 ppm1 3.029 ppm2 1.377
ASSI (
(segid " " and resid "12 " and name "HB1 ")
)(
(segid " " and resid "36 " and name "HB1 ")
)
6.000 6.000 0.000 peak 1919 weight 0.10000E+01 volume 0.21900E+00 ppm1 2.622 ppm2 1.669
ASSI (
(segid " " and resid "12 " and name "HB2 ")
)(
(segid " " and resid "50 " and name "HB1 ")
)
5.000 5.000 0.000 peak 6775 weight 0.10000E+01 volume 0.89700E+00 ppm1 3.027 ppm2 2.526
ASSI (
(segid " " and resid "12 " and name "HB2 ")
)(
(segid " " and resid "50 " and name "HB2 ")
)
6.000 6.000 0.000 peak 1908 weight 0.10000E+01 volume 0.25100E+00 ppm1 3.032 ppm2 3.710
ASSI (
(segid " " and resid "12 " and name "HB1 ")
)(
(segid " " and resid "50 " and name "HB2 ")
)
5.000 5.000 0.000 peak 1922 weight 0.10000E+01 volume 0.39500E+00 ppm1 2.623 ppm2 3.724
ASSI (
(segid " " and resid "12 " and name "HB2 ")
)(
(segid " " and resid "11 " and name "HA ")
)
6.000 6.000 0.000 peak 1910 weight 0.10000E+01 volume 0.18900E+00 ppm1 3.034 ppm2 4.485
ASSI (
(segid " " and resid "12 " and name "HB1 ")
)(
(segid " " and resid "30 " and name "HD22")
)
6.000 6.000 0.000 peak 1924 weight 0.10000E+01 volume 0.15800E+00 ppm1 2.621 ppm2 6.777
ASSI (
(segid " " and resid "12 " and name "HB2 ")
)(
(segid " " and resid "36 " and name "HN ")
)
5.000 5.000 0.000 peak 1914 weight 0.10000E+01 volume 0.53200E+00 ppm1 3.030 ppm2 8.031
ASSI (
(segid " " and resid "12 " and name "HB1 ")
)(
(segid " " and resid "36 " and name "HN ")
)
5.000 5.000 0.000 peak 1926 weight 0.10000E+01 volume 0.48700E+00 ppm1 2.619 ppm2 8.032
ASSI (
(segid " " and resid "12 " and name "HB1 ")
)(
(segid " " and resid "12 " and name "HN ")
)
5.000 5.000 0.000 peak 1927 weight 0.10000E+01 volume 0.62500E+00 ppm1 2.619 ppm2 8.193
ASSI (
(segid " " and resid "12 " and name "HB2 ")
)(
(segid " " and resid "12 " and name "HN ")
)
5.000 5.000 0.000 peak 1915 weight 0.10000E+01 volume 0.86000E+00 ppm1 3.031 ppm2 8.198
ASSI (
(segid " " and resid "12 " and name "HB2 ")
)(
(segid " " and resid "30 " and name "HD21")
)
6.000 6.000 0.000 peak 1913 weight 0.10000E+01 volume 0.28500E+00 ppm1 3.030 ppm2 7.302
ASSI (
(segid " " and resid "12 " and name "HB2 ")
)(
(segid " " and resid "30 " and name "HD22")
)
6.000 6.000 0.000 peak 1912 weight 0.10000E+01 volume 0.28100E+00 ppm1 3.030 ppm2 6.778
ASSI (
(segid " " and resid "12 " and name "HB2 ")
)(
(segid " " and resid "36 " and name "HB1 ")
)
6.000 6.000 0.000 peak 1905 weight 0.10000E+01 volume 0.19400E+00 ppm1 3.030 ppm2 1.662
ASSI (
(segid " " and resid "12 " and name "HB2 ")
)(
(segid " " and resid "15 " and name "HE3 ")
OR
(segid " " and resid "15 " and name "HE2 ")
OR
(segid " " and resid "15 " and name "HE1 ")
)
5.000 5.000 0.000 peak 1906 weight 0.10000E+01 volume 0.37400E+00 ppm1 3.030 ppm2 1.928
ASSI (
(segid " " and resid "12 " and name "HB1 ")
)(
(segid " " and resid "40 " and name "HD13")
OR
(segid " " and resid "40 " and name "HD12")
OR
(segid " " and resid "40 " and name "HD11")
)
6.000 6.000 0.000 peak 1916 weight 0.10000E+01 volume 0.14100E+00 ppm1 2.621 ppm2 0.747
ASSI (
(segid " " and resid "12 " and name "HB1 ")
)(
(segid " " and resid "30 " and name "HD21")
)
6.000 6.000 0.000 peak 1925 weight 0.10000E+01 volume 0.19200E+00 ppm1 2.619 ppm2 7.303
ASSI (
(segid " " and resid "60 " and name "HB2 ")
OR
(segid " " and resid "60 " and name "HB1 ")
)(
(segid " " and resid "57 " and name "HB2 ")
)
6.000 6.000 0.000 peak 4557 weight 0.10000E+01 volume 0.28100E+00 ppm1 2.685 ppm2 3.511
ASSI (
(segid " " and resid "60 " and name "HB2 ")
OR
(segid " " and resid "60 " and name "HB1 ")
)(
(segid " " and resid "60 " and name "HA ")
)
3.300 3.300 0.000 peak 4556 weight 0.10000E+01 volume 0.23750E+01 ppm1 2.685 ppm2 4.311
ASSI (
(segid " " and resid "60 " and name "HB2 ")
OR
(segid " " and resid "60 " and name "HB1 ")
)(
(segid " " and resid "57 " and name "HA ")
)
3.300 3.300 0.000 peak 4559 weight 0.10000E+01 volume 0.16940E+01 ppm1 2.684 ppm2 4.451
ASSI (
(segid " " and resid "60 " and name "HB2 ")
OR
(segid " " and resid "60 " and name "HB1 ")
)(
(segid " " and resid "59 " and name "HN ")
)
6.000 6.000 0.000 peak 4558 weight 0.10000E+01 volume 0.19700E+00 ppm1 2.685 ppm2 7.298
ASSI (
(segid " " and resid "60 " and name "HB2 ")
OR
(segid " " and resid "60 " and name "HB1 ")
)(
(segid " " and resid "61 " and name "HN ")
)
5.000 5.000 0.000 peak 4560 weight 0.10000E+01 volume 0.13350E+01 ppm1 2.688 ppm2 8.074
ASSI (
(segid " " and resid "60 " and name "HB2 ")
OR
(segid " " and resid "60 " and name "HB1 ")
)(
(segid " " and resid "60 " and name "HN ")
)
3.300 3.300 0.000 peak 4561 weight 0.10000E+01 volume 0.20040E+01 ppm1 2.686 ppm2 8.691
ASSI (
(segid " " and resid "10 " and name "HB ")
)(
(segid " " and resid "11 " and name "HA ")
OR
(segid " " and resid "9 " and name "HA ")
)
6.000 6.000 0.000 peak 1816 weight 0.10000E+01 volume 0.10200E+00 ppm1 1.725 ppm2 4.462
ASSI (
(segid " " and resid "10 " and name "HB ")
)(
(segid " " and resid "48 " and name "HB1 ")
)
6.000 6.000 0.000 peak 2873 weight 0.10000E+01 volume 0.28800E+00 ppm1 1.727 ppm2 1.024
ASSI (
(segid " " and resid "10 " and name "HB ")
)(
(segid " " and resid "10 " and name "HN ")
)
5.000 5.000 0.000 peak 1817 weight 0.10000E+01 volume 0.49600E+00 ppm1 1.729 ppm2 7.689
ASSI (
(segid " " and resid "10 " and name "HB ")
)(
(segid " " and resid "11 " and name "HN ")
)
5.000 5.000 0.000 peak 1818 weight 0.10000E+01 volume 0.52800E+00 ppm1 1.731 ppm2 8.202
ASSI (
(segid " " and resid "25 " and name "HB ")
)(
(segid " " and resid "44 " and name "HA ")
)
6.000 6.000 0.000 peak 2817 weight 0.10000E+01 volume 0.16600E+00 ppm1 1.771 ppm2 3.780
ASSI (
(segid " " and resid "8 " and name "HB1 ")
)(
(segid " " and resid "11 " and name "HG23")
OR
(segid " " and resid "11 " and name "HG22")
OR
(segid " " and resid "11 " and name "HG21")
)
6.000 6.000 0.000 peak 1764 weight 0.10000E+01 volume 0.18200E+00 ppm1 2.929 ppm2 1.011
ASSI (
(segid " " and resid "8 " and name "HB2 ")
)(
(segid " " and resid "11 " and name "HG23")
OR
(segid " " and resid "11 " and name "HG22")
OR
(segid " " and resid "11 " and name "HG21")
)
6.000 6.000 0.000 peak 1774 weight 0.10000E+01 volume 0.18100E+00 ppm1 2.619 ppm2 1.013
ASSI (
(segid " " and resid "8 " and name "HB2 ")
)(
(segid " " and resid "11 " and name "HA ")
)
6.000 6.000 0.000 peak 1778 weight 0.10000E+01 volume 0.17300E+00 ppm1 2.625 ppm2 4.480
ASSI (
(segid " " and resid "8 " and name "HB2 ")
)(
(segid " " and resid "10 " and name "HN ")
)
5.000 5.000 0.000 peak 1781 weight 0.10000E+01 volume 0.40700E+00 ppm1 2.619 ppm2 7.685
ASSI (
(segid " " and resid "25 " and name "HB ")
)(
(segid " " and resid "26 " and name "HB1 ")
)
6.000 6.000 0.000 peak 2820 weight 0.10000E+01 volume 0.11800E+00 ppm1 1.770 ppm2 3.357
ASSI (
(segid " " and resid "8 " and name "HB1 ")
)(
(segid " " and resid "11 " and name "HA ")
)
6.000 6.000 0.000 peak 1768 weight 0.10000E+01 volume 0.18900E+00 ppm1 2.926 ppm2 4.482
ASSI (
(segid " " and resid "8 " and name "HB2 ")
)(
(segid " " and resid "9 " and name "HN ")
)
6.000 6.000 0.000 peak 1783 weight 0.10000E+01 volume 0.18300E+00 ppm1 2.621 ppm2 9.139
ASSI (
(segid " " and resid "8 " and name "HB1 ")
)(
(segid " " and resid "9 " and name "HN ")
)
6.000 6.000 0.000 peak 1773 weight 0.10000E+01 volume 0.22900E+00 ppm1 2.926 ppm2 9.135
ASSI (
(segid " " and resid "8 " and name "HB1 ")
)(
(segid " " and resid "10 " and name "HN ")
)
5.000 5.000 0.000 peak 1771 weight 0.10000E+01 volume 0.50500E+00 ppm1 2.930 ppm2 7.687
ASSI (
(segid " " and resid "8 " and name "HB1 ")
)(
(segid " " and resid "8 " and name "HN ")
)
5.000 5.000 0.000 peak 1772 weight 0.10000E+01 volume 0.68100E+00 ppm1 2.930 ppm2 8.470
ASSI (
(segid " " and resid "8 " and name "HB2 ")
)(
(segid " " and resid "34 " and name "HA ")
)
6.000 6.000 0.000 peak 1780 weight 0.10000E+01 volume 0.26800E+00 ppm1 2.622 ppm2 5.039
ASSI (
(segid " " and resid "8 " and name "HB2 ")
)(
(segid " " and resid "10 " and name "HA ")
OR
(segid " " and resid "7 " and name "HA ")
)
6.000 6.000 0.000 peak 1777 weight 0.10000E+01 volume 0.25600E+00 ppm1 2.619 ppm2 4.247
ASSI (
(segid " " and resid "8 " and name "HB2 ")
)(
(segid " " and resid "8 " and name "HN ")
)
5.000 5.000 0.000 peak 1782 weight 0.10000E+01 volume 0.89900E+00 ppm1 2.627 ppm2 8.474
ASSI (
(segid " " and resid "8 " and name "HB1 ")
)(
(segid " " and resid "10 " and name "HA ")
OR
(segid " " and resid "7 " and name "HA ")
)
6.000 6.000 0.000 peak 1767 weight 0.10000E+01 volume 0.22700E+00 ppm1 2.925 ppm2 4.242
ASSI (
(segid " " and resid "25 " and name "HB ")
)(
(segid " " and resid "26 " and name "HN ")
)
6.000 6.000 0.000 peak 2571 weight 0.10000E+01 volume 0.22100E+00 ppm1 1.768 ppm2 7.674
ASSI (
(segid " " and resid "25 " and name "HB ")
)(
(segid " " and resid "25 " and name "HN ")
)
6.000 6.000 0.000 peak 2572 weight 0.10000E+01 volume 0.24100E+00 ppm1 1.771 ppm2 8.822
ASSI (
(segid " " and resid "8 " and name "HB1 ")
)(
(segid " " and resid "34 " and name "HB1 ")
)
5.000 5.000 0.000 peak 1766 weight 0.10000E+01 volume 0.37500E+00 ppm1 2.930 ppm2 3.831
ASSI (
(segid " " and resid "65 " and name "HB2 ")
)(
(segid " " and resid "62 " and name "HA ")
)
5.000 5.000 0.000 peak 4275 weight 0.10000E+01 volume 0.57400E+00 ppm1 2.106 ppm2 3.361
ASSI (
(segid " " and resid "65 " and name "HB1 ")
)(
(segid " " and resid "62 " and name "HA ")
)
5.000 5.000 0.000 peak 4286 weight 0.10000E+01 volume 0.44700E+00 ppm1 1.688 ppm2 3.363
ASSI (
(segid " " and resid "65 " and name "HB1 ")
)(
(segid " " and resid "27 " and name "HD2 ")
OR
(segid " " and resid "27 " and name "HD1 ")
)
5.000 5.000 0.000 peak 4288 weight 0.10000E+01 volume 0.70100E+00 ppm1 1.687 ppm2 6.710
ASSI (
(segid " " and resid "65 " and name "HB1 ")
)(
(segid " " and resid "27 " and name "HE2 ")
OR
(segid " " and resid "27 " and name "HE1 ")
)
5.000 5.000 0.000 peak 4289 weight 0.10000E+01 volume 0.44300E+00 ppm1 1.687 ppm2 6.819
ASSI (
(segid " " and resid "65 " and name "HB1 ")
)(
(segid " " and resid "64 " and name "HD2 ")
)
6.000 6.000 0.000 peak 4290 weight 0.10000E+01 volume 0.98000E-01 ppm1 1.686 ppm2 6.975
ASSI (
(segid " " and resid "65 " and name "HB1 ")
)(
(segid " " and resid "68 " and name "HN ")
OR
(segid " " and resid "67 " and name "HN ")
OR
(segid " " and resid "27 " and name "HN ")
)
6.000 6.000 0.000 peak 4291 weight 0.10000E+01 volume 0.13800E+00 ppm1 1.682 ppm2 7.883
ASSI (
(segid " " and resid "65 " and name "HB2 ")
)(
(segid " " and resid "65 " and name "HN ")
)
5.000 5.000 0.000 peak 4279 weight 0.10000E+01 volume 0.10880E+01 ppm1 2.110 ppm2 8.527
ASSI (
(segid " " and resid "65 " and name "HB1 ")
)(
(segid " " and resid "65 " and name "HN ")
)
5.000 5.000 0.000 peak 4292 weight 0.10000E+01 volume 0.87500E+00 ppm1 1.686 ppm2 8.529
ASSI (
(segid " " and resid "65 " and name "HB2 ")
)(
(segid " " and resid "66 " and name "HN ")
)
5.000 5.000 0.000 peak 4281 weight 0.10000E+01 volume 0.44700E+00 ppm1 2.110 ppm2 8.909
ASSI (
(segid " " and resid "65 " and name "HB1 ")
)(
(segid " " and resid "66 " and name "HN ")
)
5.000 5.000 0.000 peak 4293 weight 0.10000E+01 volume 0.38700E+00 ppm1 1.687 ppm2 8.910
ASSI (
(segid " " and resid "65 " and name "HB2 ")
)(
(segid " " and resid "64 " and name "HN ")
)
6.000 6.000 0.000 peak 4280 weight 0.10000E+01 volume 0.92000E-01 ppm1 2.103 ppm2 8.131
ASSI (
(segid " " and resid "54 " and name "HE2 ")
OR
(segid " " and resid "54 " and name "HE1 ")
)(
(segid " " and resid "54 " and name "HN ")
)
6.000 6.000 0.000 peak 3794 weight 0.10000E+01 volume 0.10400E+00 ppm1 2.954 ppm2 8.204
ASSI (
(segid " " and resid "54 " and name "HE2 ")
OR
(segid " " and resid "54 " and name "HE1 ")
)(
(segid " " and resid "54 " and name "HB2 ")
OR
(segid " " and resid "54 " and name "HB1 ")
)
5.000 5.000 0.000 peak 3790 weight 0.10000E+01 volume 0.65400E+00 ppm1 2.954 ppm2 1.759
ASSI (
(segid " " and resid "18 " and name "HE2 ")
OR
(segid " " and resid "18 " and name "HE1 ")
)(
(segid " " and resid "57 " and name "HB1 ")
)
5.000 5.000 0.000 peak 6885 weight 0.10000E+01 volume 0.35600E+00 ppm1 2.745 ppm2 3.221
ASSI (
(segid " " and resid "18 " and name "HE2 ")
OR
(segid " " and resid "18 " and name "HE1 ")
)(
(segid " " and resid "57 " and name "HB2 ")
)
5.000 5.000 0.000 peak 2170 weight 0.10000E+01 volume 0.30100E+00 ppm1 2.740 ppm2 3.499
ASSI (
(segid " " and resid "18 " and name "HE2 ")
OR
(segid " " and resid "18 " and name "HE1 ")
)(
(segid " " and resid "20 " and name "HA ")
OR
(segid " " and resid "19 " and name "HA ")
)
6.000 6.000 0.000 peak 2171 weight 0.10000E+01 volume 0.10800E+00 ppm1 2.742 ppm2 4.135
ASSI (
(segid " " and resid "18 " and name "HE2 ")
OR
(segid " " and resid "18 " and name "HE1 ")
)(
(segid " " and resid "57 " and name "HA ")
)
6.000 6.000 0.000 peak 2172 weight 0.10000E+01 volume 0.83000E-01 ppm1 2.743 ppm2 4.452
ASSI (
(segid " " and resid "59 " and name "HE2 ")
OR
(segid " " and resid "59 " and name "HE1 ")
)(
(segid " " and resid "55 " and name "HN ")
)
6.000 6.000 0.000 peak 4073 weight 0.10000E+01 volume 0.11600E+00 ppm1 2.792 ppm2 7.560
ASSI (
(segid " " and resid "59 " and name "HE2 ")
OR
(segid " " and resid "59 " and name "HE1 ")
)(
(segid " " and resid "56 " and name "HA ")
)
5.000 5.000 0.000 peak 4069 weight 0.10000E+01 volume 0.53100E+00 ppm1 2.795 ppm2 3.603
ASSI (
(segid " " and resid "59 " and name "HE2 ")
OR
(segid " " and resid "59 " and name "HE1 ")
)(
(segid " " and resid "54 " and name "HA ")
)
5.000 5.000 0.000 peak 4068 weight 0.10000E+01 volume 0.14310E+01 ppm1 2.797 ppm2 3.994
ASSI (
(segid " " and resid "59 " and name "HE2 ")
OR
(segid " " and resid "59 " and name "HE1 ")
OR
(segid " " and resid "18 " and name "HE2 ")
)(
(segid " " and resid "59 " and name "HN ")
OR
(segid " " and resid "57 " and name "HE3 ")
)
6.000 6.000 0.000 peak 4072 weight 0.10000E+01 volume 0.18200E+00 ppm1 2.796 ppm2 7.298
ASSI (
(segid " " and resid "59 " and name "HE2 ")
OR
(segid " " and resid "59 " and name "HE1 ")
OR
(segid " " and resid "18 " and name "HE1 ")
)(
(segid " " and resid "56 " and name "HE22")
)
6.000 6.000 0.000 peak 4071 weight 0.10000E+01 volume 0.11900E+00 ppm1 2.796 ppm2 6.949
ASSI (
(segid " " and resid "59 " and name "HE2 ")
OR
(segid " " and resid "59 " and name "HE1 ")
)(
(segid " " and resid "54 " and name "HN ")
)
6.000 6.000 0.000 peak 4075 weight 0.10000E+01 volume 0.10300E+00 ppm1 2.793 ppm2 8.211
ASSI (
(segid " " and resid "27 " and name "HB2 ")
)(
(segid " " and resid "27 " and name "HN ")
)
6.000 6.000 0.000 peak 4074 weight 0.10000E+01 volume 0.12700E+00 ppm1 2.797 ppm2 7.911
ASSI (
(segid " " and resid "27 " and name "HB1 ")
)(
(segid " " and resid "65 " and name "HB1 ")
OR
(segid " " and resid "41 " and name "HG ")
)
6.000 6.000 0.000 peak 2718 weight 0.10000E+01 volume 0.12700E+00 ppm1 2.551 ppm2 1.675
ASSI (
(segid " " and resid "36 " and name "HE2 ")
OR
(segid " " and resid "36 " and name "HE1 ")
)(
(segid " " and resid "15 " and name "HE3 ")
OR
(segid " " and resid "15 " and name "HE2 ")
OR
(segid " " and resid "15 " and name "HE1 ")
)
5.000 5.000 0.000 peak 2974 weight 0.10000E+01 volume 0.30000E+00 ppm1 2.977 ppm2 1.920
ASSI (
(segid " " and resid "36 " and name "HE2 ")
OR
(segid " " and resid "36 " and name "HE1 ")
OR
(segid " " and resid "14 " and name "HE2 ")
OR
(segid " " and resid "14 " and name "HE1 ")
)(
(segid " " and resid "13 " and name "HB2 ")
OR
(segid " " and resid "13 " and name "HB1 ")
)
6.000 6.000 0.000 peak 2975 weight 0.10000E+01 volume 0.25300E+00 ppm1 2.977 ppm2 3.845
ASSI (
(segid " " and resid "36 " and name "HE2 ")
OR
(segid " " and resid "36 " and name "HE1 ")
)(
(segid " " and resid "13 " and name "HA ")
)
5.000 5.000 0.000 peak 4521 weight 0.10000E+01 volume 0.40500E+00 ppm1 2.975 ppm2 4.371
ASSI (
(segid " " and resid "27 " and name "HB2 ")
)(
(segid " " and resid "41 " and name "HD23")
OR
(segid " " and resid "41 " and name "HD22")
OR
(segid " " and resid "41 " and name "HD21")
OR
(segid " " and resid "39 " and name "HG23")
OR
(segid " " and resid "39 " and name "HG22")
)
5.000 5.000 0.000 peak 2706 weight 0.10000E+01 volume 0.13130E+01 ppm1 2.822 ppm2 0.719
ASSI (
(segid " " and resid "27 " and name "HB2 ")
)(
(segid " " and resid "65 " and name "HD13")
OR
(segid " " and resid "65 " and name "HD12")
OR
(segid " " and resid "65 " and name "HD11")
OR
(segid " " and resid "41 " and name "HD12")
OR
(segid " " and resid "41 " and name "HD11")
)
5.000 5.000 0.000 peak 2707 weight 0.10000E+01 volume 0.74000E+00 ppm1 2.821 ppm2 0.833
ASSI (
(segid " " and resid "27 " and name "HB2 ")
)(
(segid " " and resid "41 " and name "HA ")
)
6.000 6.000 0.000 peak 2709 weight 0.10000E+01 volume 0.23900E+00 ppm1 2.821 ppm2 4.979
ASSI (
(segid " " and resid "27 " and name "HB1 ")
)(
(segid " " and resid "41 " and name "HA ")
OR
(segid " " and resid "26 " and name "HA ")
)
6.000 6.000 0.000 peak 2722 weight 0.10000E+01 volume 0.29500E+00 ppm1 2.554 ppm2 4.985
ASSI (
(segid " " and resid "27 " and name "HB1 ")
)(
(segid " " and resid "27 " and name "HN ")
)
6.000 6.000 0.000 peak 2728 weight 0.10000E+01 volume 0.17900E+00 ppm1 2.555 ppm2 7.855
ASSI (
(segid " " and resid "27 " and name "HB1 ")
)(
(segid " " and resid "28 " and name "HN ")
)
5.000 5.000 0.000 peak 2726 weight 0.10000E+01 volume 0.44600E+00 ppm1 2.555 ppm2 8.702
ASSI (
(segid " " and resid "27 " and name "HB1 ")
)(
(segid " " and resid "65 " and name "HG ")
OR
(segid " " and resid "62 " and name "HB2 ")
)
6.000 6.000 0.000 peak 2719 weight 0.10000E+01 volume 0.86000E-01 ppm1 2.551 ppm2 1.848
ASSI (
(segid " " and resid "27 " and name "HB2 ")
)(
(segid " " and resid "28 " and name "HN ")
)
5.000 5.000 0.000 peak 2714 weight 0.10000E+01 volume 0.50400E+00 ppm1 2.822 ppm2 8.702
ASSI (
(segid " " and resid "72 " and name "HB2 ")
)(
(segid " " and resid "73 " and name "HB ")
OR
(segid " " and resid "69 " and name "HA ")
)
5.000 5.000 0.000 peak 3086 weight 0.10000E+01 volume 0.31700E+00 ppm1 1.613 ppm2 4.212
ASSI (
(segid " " and resid "72 " and name "HB1 ")
)(
(segid " " and resid "73 " and name "HB ")
OR
(segid " " and resid "71 " and name "HA ")
OR
(segid " " and resid "69 " and name "HA ")
)
5.000 5.000 0.000 peak 3080 weight 0.10000E+01 volume 0.75700E+00 ppm1 1.741 ppm2 4.212
ASSI (
(segid " " and resid "72 " and name "HB1 ")
)(
(segid " " and resid "72 " and name "HN ")
)
3.300 3.300 0.000 peak 4404 weight 0.10000E+01 volume 0.17700E+01 ppm1 1.738 ppm2 7.850
ASSI (
(segid " " and resid "72 " and name "HB2 ")
)(
(segid " " and resid "73 " and name "HN ")
OR
(segid " " and resid "72 " and name "HN ")
)
5.000 5.000 0.000 peak 4406 weight 0.10000E+01 volume 0.14120E+01 ppm1 1.619 ppm2 7.852
ASSI (
(segid " " and resid "27 " and name "HB2 ")
)(
(segid " " and resid "42 " and name "HN ")
)
6.000 6.000 0.000 peak 2715 weight 0.10000E+01 volume 0.83000E-01 ppm1 2.819 ppm2 8.533
ASSI (
(segid " " and resid "27 " and name "HB1 ")
)(
(segid " " and resid "42 " and name "HN ")
)
6.000 6.000 0.000 peak 2727 weight 0.10000E+01 volume 0.10300E+00 ppm1 2.551 ppm2 8.533
ASSI (
(segid " " and resid "19 " and name "HB ")
)(
(segid " " and resid "24 " and name "HD13")
OR
(segid " " and resid "24 " and name "HD12")
OR
(segid " " and resid "24 " and name "HD11")
)
5.000 5.000 0.000 peak 2188 weight 0.10000E+01 volume 0.49900E+00 ppm1 1.311 ppm2 1.000
ASSI (
(segid " " and resid "19 " and name "HB ")
)(
(segid " " and resid "20 " and name "HD2 ")
)
6.000 6.000 0.000 peak 2193 weight 0.10000E+01 volume 0.22300E+00 ppm1 1.316 ppm2 3.444
ASSI (
(segid " " and resid "19 " and name "HB ")
)(
(segid " " and resid "19 " and name "HN ")
)
5.000 5.000 0.000 peak 2196 weight 0.10000E+01 volume 0.11520E+01 ppm1 1.315 ppm2 5.312
ASSI (
(segid " " and resid "19 " and name "HB ")
)(
(segid " " and resid "20 " and name "HD1 ")
)
6.000 6.000 0.000 peak 2194 weight 0.10000E+01 volume 0.20700E+00 ppm1 1.314 ppm2 3.605
ASSI (
(segid " " and resid "52 " and name "HB1 ")
)(
(segid " " and resid "55 " and name "HG2 ")
OR
(segid " " and resid "15 " and name "HB1 ")
)
5.000 5.000 0.000 peak 3680 weight 0.10000E+01 volume 0.55700E+00 ppm1 3.051 ppm2 2.251
ASSI (
(segid " " and resid "52 " and name "HB1 ")
)(
(segid " " and resid "15 " and name "HE3 ")
OR
(segid " " and resid "15 " and name "HE2 ")
OR
(segid " " and resid "15 " and name "HE1 ")
)
6.000 6.000 0.000 peak 3003 weight 0.10000E+01 volume 0.22900E+00 ppm1 3.049 ppm2 1.923
ASSI (
(segid " " and resid "52 " and name "HB2 ")
)(
(segid " " and resid "55 " and name "HG2 ")
OR
(segid " " and resid "15 " and name "HB1 ")
)
5.000 5.000 0.000 peak 7849 weight 0.10000E+01 volume 0.39400E+00 ppm1 2.442 ppm2 2.245
ASSI (
(segid " " and resid "52 " and name "HB1 ")
)(
(segid " " and resid "52 " and name "HA ")
)
5.000 5.000 0.000 peak 3683 weight 0.10000E+01 volume 0.50000E+00 ppm1 3.048 ppm2 4.783
ASSI (
(segid " " and resid "52 " and name "HB2 ")
)(
(segid " " and resid "52 " and name "HA ")
)
5.000 5.000 0.000 peak 3693 weight 0.10000E+01 volume 0.60400E+00 ppm1 2.443 ppm2 4.793
ASSI (
(segid " " and resid "52 " and name "HB1 ")
)(
(segid " " and resid "55 " and name "HN ")
)
6.000 6.000 0.000 peak 3684 weight 0.10000E+01 volume 0.16500E+00 ppm1 3.047 ppm2 7.569
ASSI (
(segid " " and resid "52 " and name "HB2 ")
)(
(segid " " and resid "52 " and name "HN ")
)
5.000 5.000 0.000 peak 3695 weight 0.10000E+01 volume 0.66800E+00 ppm1 2.445 ppm2 8.672
ASSI (
(segid " " and resid "52 " and name "HB1 ")
)(
(segid " " and resid "52 " and name "HN ")
)
5.000 5.000 0.000 peak 3685 weight 0.10000E+01 volume 0.62800E+00 ppm1 3.048 ppm2 8.672
ASSI (
(segid " " and resid "52 " and name "HB2 ")
)(
(segid " " and resid "55 " and name "HN ")
)
6.000 6.000 0.000 peak 3694 weight 0.10000E+01 volume 0.13900E+00 ppm1 2.446 ppm2 7.565
ASSI (
(segid " " and resid "23 " and name "HB2 ")
OR
(segid " " and resid "23 " and name "HB1 ")
)(
(segid " " and resid "24 " and name "HD21")
OR
(segid " " and resid "19 " and name "HG23")
OR
(segid " " and resid "19 " and name "HG22")
OR
(segid " " and resid "19 " and name "HG21")
)
3.300 3.300 0.000 peak 3398 weight 0.10000E+01 volume 0.17320E+01 ppm1 1.703 ppm2 0.750
ASSI (
(segid " " and resid "23 " and name "HB2 ")
OR
(segid " " and resid "23 " and name "HB1 ")
)(
(segid " " and resid "43 " and name "HG23")
OR
(segid " " and resid "43 " and name "HG22")
OR
(segid " " and resid "43 " and name "HG21")
)
5.000 5.000 0.000 peak 2478 weight 0.10000E+01 volume 0.76900E+00 ppm1 1.697 ppm2 1.346
ASSI (
(segid " " and resid "23 " and name "HB2 ")
OR
(segid " " and resid "23 " and name "HB1 ")
)(
(segid " " and resid "20 " and name "HD2 ")
)
6.000 6.000 0.000 peak 2481 weight 0.10000E+01 volume 0.19200E+00 ppm1 1.702 ppm2 3.448
ASSI (
(segid " " and resid "23 " and name "HB2 ")
OR
(segid " " and resid "23 " and name "HB1 ")
)(
(segid " " and resid "43 " and name "HB ")
)
5.000 5.000 0.000 peak 2485 weight 0.10000E+01 volume 0.33900E+00 ppm1 1.702 ppm2 4.862
ASSI (
(segid " " and resid "23 " and name "HB2 ")
OR
(segid " " and resid "23 " and name "HB1 ")
)(
(segid " " and resid "43 " and name "HA ")
)
6.000 6.000 0.000 peak 2486 weight 0.10000E+01 volume 0.15200E+00 ppm1 1.700 ppm2 5.451
ASSI (
(segid " " and resid "23 " and name "HB2 ")
)(
(segid " " and resid "24 " and name "HN ")
OR
(segid " " and resid "23 " and name "HN ")
)
3.300 3.300 0.000 peak 2487 weight 0.10000E+01 volume 0.22000E+01 ppm1 1.703 ppm2 7.729
ASSI (
(segid " " and resid "23 " and name "HB2 ")
OR
(segid " " and resid "23 " and name "HB1 ")
)(
(segid " " and resid "23 " and name "HN ")
)
6.000 6.000 0.000 peak 2489 weight 0.10000E+01 volume 0.16600E+00 ppm1 1.709 ppm2 8.432
ASSI (
(segid " " and resid "23 " and name "HB2 ")
OR
(segid " " and resid "23 " and name "HB1 ")
)(
(segid " " and resid "44 " and name "HN ")
)
6.000 6.000 0.000 peak 2488 weight 0.10000E+01 volume 0.24700E+00 ppm1 1.701 ppm2 8.649
ASSI (
(segid " " and resid "23 " and name "HB2 ")
OR
(segid " " and resid "23 " and name "HB1 ")
)(
(segid " " and resid "20 " and name "HD1 ")
)
6.000 6.000 0.000 peak 2482 weight 0.10000E+01 volume 0.11900E+00 ppm1 1.704 ppm2 3.616
ASSI (
(segid " " and resid "47 " and name "HD2 ")
OR
(segid " " and resid "47 " and name "HD1 ")
)(
(segid " " and resid "47 " and name "HE ")
)
5.000 5.000 0.000 peak 4524 weight 0.10000E+01 volume 0.78600E+00 ppm1 3.164 ppm2 7.076
ASSI (
(segid " " and resid "47 " and name "HD2 ")
OR
(segid " " and resid "47 " and name "HD1 ")
)(
(segid " " and resid "57 " and name "HH2 ")
)
5.000 5.000 0.000 peak 4525 weight 0.10000E+01 volume 0.32000E+00 ppm1 3.174 ppm2 6.564
ASSI (
(segid " " and resid "47 " and name "HD2 ")
OR
(segid " " and resid "47 " and name "HD1 ")
OR
(segid " " and resid "44 " and name "HD2 ")
OR
(segid " " and resid "44 " and name "HD1 ")
)(
(segid " " and resid "25 " and name "HG22")
OR
(segid " " and resid "25 " and name "HG21")
OR
(segid " " and resid "19 " and name "HG23")
OR
(segid " " and resid "19 " and name "HG22")
OR
(segid " " and resid "19 " and name "HG21")
)
5.000 5.000 0.000 peak 2994 weight 0.10000E+01 volume 0.50800E+00 ppm1 3.186 ppm2 0.728
ASSI (
(segid " " and resid "47 " and name "HD2 ")
OR
(segid " " and resid "47 " and name "HD1 ")
OR
(segid " " and resid "44 " and name "HD2 ")
OR
(segid " " and resid "44 " and name "HD1 ")
)(
(segid " " and resid "24 " and name "HD23")
OR
(segid " " and resid "24 " and name "HD22")
OR
(segid " " and resid "24 " and name "HD21")
OR
(segid " " and resid "23 " and name "HD23")
OR
(segid " " and resid "23 " and name "HD22")
OR
(segid " " and resid "23 " and name "HD21")
)
5.000 5.000 0.000 peak 2993 weight 0.10000E+01 volume 0.65900E+00 ppm1 3.187 ppm2 0.818
ASSI (
(segid " " and resid "74 " and name "HD2 ")
OR
(segid " " and resid "74 " and name "HD1 ")
OR
(segid " " and resid "67 " and name "HD2 ")
OR
(segid " " and resid "67 " and name "HD1 ")
OR
(segid " " and resid "44 " and name "HD1 ")
OR
(segid " " and resid "37 " and name "HD2 ")
OR
(segid " " and resid "37 " and name "HD1 ")
)(
(segid " " and resid "74 " and name "HE ")
OR
(segid " " and resid "67 " and name "HE ")
OR
(segid " " and resid "44 " and name "HE ")
OR
(segid " " and resid "37 " and name "HE ")
)
3.300 3.300 0.000 peak 4523 weight 0.10000E+01 volume 0.23890E+01 ppm1 3.172 ppm2 7.209
ASSI (
(segid " " and resid "67 " and name "HD2 ")
OR
(segid " " and resid "67 " and name "HD1 ")
OR
(segid " " and resid "47 " and name "HD2 ")
OR
(segid " " and resid "47 " and name "HD1 ")
OR
(segid " " and resid "37 " and name "HD2 ")
OR
(segid " " and resid "37 " and name "HD1 ")
)(
(segid " " and resid "68 " and name "HN ")
OR
(segid " " and resid "48 " and name "HN ")
OR
(segid " " and resid "38 " and name "HN ")
)
5.000 5.000 0.000 peak 4522 weight 0.10000E+01 volume 0.36500E+00 ppm1 3.173 ppm2 7.834
ASSI (
(segid " " and resid "37 " and name "HD2 ")
OR
(segid " " and resid "37 " and name "HD1 ")
)(
(segid " " and resid "37 " and name "HN ")
)
6.000 6.000 0.000 peak 2996 weight 0.10000E+01 volume 0.15900E+00 ppm1 3.183 ppm2 8.293
ASSI (
(segid " " and resid "44 " and name "HD2 ")
OR
(segid " " and resid "44 " and name "HD1 ")
)(
(segid " " and resid "44 " and name "HN ")
)
6.000 6.000 0.000 peak 2995 weight 0.10000E+01 volume 0.22700E+00 ppm1 3.188 ppm2 8.654
ASSI (
(segid " " and resid "44 " and name "HD2 ")
OR
(segid " " and resid "44 " and name "HD1 ")
)(
(segid " " and resid "23 " and name "HA ")
)
5.000 5.000 0.000 peak 2842 weight 0.10000E+01 volume 0.12440E+01 ppm1 3.181 ppm2 4.243
ASSI (
(segid " " and resid "48 " and name "HB2 ")
)(
(segid " " and resid "40 " and name "HG23")
OR
(segid " " and resid "40 " and name "HG22")
OR
(segid " " and resid "40 " and name "HG21")
OR
(segid " " and resid "10 " and name "HG12")
)
5.000 5.000 0.000 peak 2448 weight 0.10000E+01 volume 0.14420E+01 ppm1 1.569 ppm2 0.833
ASSI (
(segid " " and resid "48 " and name "HB1 ")
)(
(segid " " and resid "42 " and name "HB2 ")
OR
(segid " " and resid "10 " and name "HB ")
)
5.000 5.000 0.000 peak 2874 weight 0.10000E+01 volume 0.43600E+00 ppm1 1.019 ppm2 1.726
ASSI (
(segid " " and resid "48 " and name "HB1 ")
)(
(segid " " and resid "47 " and name "HA ")
OR
(segid " " and resid "46 " and name "HA ")
)
6.000 6.000 0.000 peak 3540 weight 0.10000E+01 volume 0.12300E+00 ppm1 1.017 ppm2 4.417
ASSI (
(segid " " and resid "48 " and name "HB2 ")
)(
(segid " " and resid "47 " and name "HA ")
)
6.000 6.000 0.000 peak 3531 weight 0.10000E+01 volume 0.19200E+00 ppm1 1.570 ppm2 4.419
ASSI (
(segid " " and resid "48 " and name "HB1 ")
)(
(segid " " and resid "42 " and name "HA ")
)
6.000 6.000 0.000 peak 3542 weight 0.10000E+01 volume 0.97000E-01 ppm1 1.018 ppm2 5.630
ASSI (
(segid " " and resid "48 " and name "HB1 ")
)(
(segid " " and resid "48 " and name "HN ")
)
5.000 5.000 0.000 peak 3543 weight 0.10000E+01 volume 0.53800E+00 ppm1 1.019 ppm2 7.858
ASSI (
(segid " " and resid "48 " and name "HB2 ")
)(
(segid " " and resid "48 " and name "HN ")
)
5.000 5.000 0.000 peak 3534 weight 0.10000E+01 volume 0.86500E+00 ppm1 1.569 ppm2 7.859
ASSI (
(segid " " and resid "48 " and name "HB2 ")
)(
(segid " " and resid "49 " and name "HN ")
)
6.000 6.000 0.000 peak 3535 weight 0.10000E+01 volume 0.28900E+00 ppm1 1.571 ppm2 8.973
ASSI (
(segid " " and resid "48 " and name "HB1 ")
)(
(segid " " and resid "49 " and name "HN ")
)
5.000 5.000 0.000 peak 3544 weight 0.10000E+01 volume 0.41700E+00 ppm1 1.021 ppm2 8.975
ASSI (
(segid " " and resid "48 " and name "HB2 ")
)(
(segid " " and resid "42 " and name "HA ")
)
6.000 6.000 0.000 peak 3533 weight 0.10000E+01 volume 0.97000E-01 ppm1 1.572 ppm2 5.619
ASSI (
(segid " " and resid "49 " and name "HB1 ")
)(
(segid " " and resid "48 " and name "HA ")
)
6.000 6.000 0.000 peak 3594 weight 0.10000E+01 volume 0.10200E+00 ppm1 3.097 ppm2 5.472
ASSI (
(segid " " and resid "49 " and name "HB2 ")
)(
(segid " " and resid "41 " and name "HD13")
OR
(segid " " and resid "41 " and name "HD12")
OR
(segid " " and resid "41 " and name "HD11")
OR
(segid " " and resid "24 " and name "HD23")
)
5.000 5.000 0.000 peak 2647 weight 0.10000E+01 volume 0.36600E+00 ppm1 2.560 ppm2 0.813
ASSI (
(segid " " and resid "49 " and name "HB1 ")
)(
(segid " " and resid "41 " and name "HD13")
OR
(segid " " and resid "41 " and name "HD12")
OR
(segid " " and resid "41 " and name "HD11")
OR
(segid " " and resid "40 " and name "HG21")
)
6.000 6.000 0.000 peak 2646 weight 0.10000E+01 volume 0.27800E+00 ppm1 3.102 ppm2 0.813
ASSI (
(segid " " and resid "49 " and name "HB2 ")
)(
(segid " " and resid "47 " and name "HB2 ")
OR
(segid " " and resid "41 " and name "HG ")
)
6.000 6.000 0.000 peak 3603 weight 0.10000E+01 volume 0.15400E+00 ppm1 2.559 ppm2 1.659
ASSI (
(segid " " and resid "49 " and name "HB1 ")
)(
(segid " " and resid "41 " and name "HB2 ")
)
6.000 6.000 0.000 peak 3590 weight 0.10000E+01 volume 0.25600E+00 ppm1 3.098 ppm2 1.827
ASSI (
(segid " " and resid "49 " and name "HB2 ")
)(
(segid " " and resid "41 " and name "HB2 ")
)
5.000 5.000 0.000 peak 3604 weight 0.10000E+01 volume 0.35100E+00 ppm1 2.563 ppm2 1.833
ASSI (
(segid " " and resid "49 " and name "HB2 ")
)(
(segid " " and resid "16 " and name "HB ")
)
5.000 5.000 0.000 peak 3606 weight 0.10000E+01 volume 0.39500E+00 ppm1 2.560 ppm2 4.302
ASSI (
(segid " " and resid "49 " and name "HB1 ")
)(
(segid " " and resid "16 " and name "HB ")
)
5.000 5.000 0.000 peak 3592 weight 0.10000E+01 volume 0.56000E+00 ppm1 3.101 ppm2 4.304
ASSI (
(segid " " and resid "49 " and name "HB1 ")
)(
(segid " " and resid "49 " and name "HA ")
)
5.000 5.000 0.000 peak 3593 weight 0.10000E+01 volume 0.70800E+00 ppm1 3.101 ppm2 4.710
ASSI (
(segid " " and resid "49 " and name "HB2 ")
)(
(segid " " and resid "48 " and name "HA ")
)
6.000 6.000 0.000 peak 3608 weight 0.10000E+01 volume 0.12700E+00 ppm1 2.559 ppm2 5.470
ASSI (
(segid " " and resid "49 " and name "HB1 ")
)(
(segid " " and resid "49 " and name "HN ")
)
5.000 5.000 0.000 peak 3598 weight 0.10000E+01 volume 0.38800E+00 ppm1 3.099 ppm2 8.974
ASSI (
(segid " " and resid "49 " and name "HB2 ")
)(
(segid " " and resid "49 " and name "HN ")
)
5.000 5.000 0.000 peak 3611 weight 0.10000E+01 volume 0.48200E+00 ppm1 2.559 ppm2 8.977
ASSI (
(segid " " and resid "49 " and name "HB2 ")
)(
(segid " " and resid "50 " and name "HN ")
)
5.000 5.000 0.000 peak 3612 weight 0.10000E+01 volume 0.34800E+00 ppm1 2.559 ppm2 9.218
ASSI (
(segid " " and resid "49 " and name "HB1 ")
)(
(segid " " and resid "50 " and name "HN ")
)
5.000 5.000 0.000 peak 3597 weight 0.10000E+01 volume 0.49900E+00 ppm1 3.103 ppm2 9.218
ASSI (
(segid " " and resid "49 " and name "HB2 ")
)(
(segid " " and resid "41 " and name "HN ")
)
6.000 6.000 0.000 peak 3613 weight 0.10000E+01 volume 0.12400E+00 ppm1 2.561 ppm2 9.407
ASSI (
(segid " " and resid "24 " and name "HB2 ")
)(
(segid " " and resid "43 " and name "HA ")
)
6.000 6.000 0.000 peak 2506 weight 0.10000E+01 volume 0.12500E+00 ppm1 1.285 ppm2 5.452
ASSI (
(segid " " and resid "24 " and name "HB1 ")
)(
(segid " " and resid "24 " and name "HD23")
OR
(segid " " and resid "24 " and name "HD22")
OR
(segid " " and resid "24 " and name "HD21")
)
5.000 5.000 0.000 peak 7092 weight 0.10000E+01 volume 0.11910E+01 ppm1 2.163 ppm2 0.757
ASSI (
(segid " " and resid "24 " and name "HB2 ")
)(
(segid " " and resid "24 " and name "HD23")
OR
(segid " " and resid "24 " and name "HD22")
OR
(segid " " and resid "24 " and name "HD21")
OR
(segid " " and resid "21 " and name "HG13")
OR
(segid " " and resid "21 " and name "HG12")
OR
(segid " " and resid "21 " and name "HG11")
)
3.300 3.300 0.000 peak 2253 weight 0.10000E+01 volume 0.22920E+01 ppm1 1.287 ppm2 0.825
ASSI (
(segid " " and resid "24 " and name "HB1 ")
)(
(segid " " and resid "65 " and name "HD11")
OR
(segid " " and resid "24 " and name "HD23")
OR
(segid " " and resid "24 " and name "HD22")
OR
(segid " " and resid "24 " and name "HD21")
)
3.300 3.300 0.000 peak 7095 weight 0.10000E+01 volume 0.17400E+01 ppm1 2.163 ppm2 0.825
ASSI (
(segid " " and resid "24 " and name "HB1 ")
)(
(segid " " and resid "21 " and name "HA ")
)
5.000 5.000 0.000 peak 2494 weight 0.10000E+01 volume 0.32800E+00 ppm1 2.164 ppm2 3.680
ASSI (
(segid " " and resid "24 " and name "HB2 ")
)(
(segid " " and resid "24 " and name "HA ")
)
5.000 5.000 0.000 peak 2505 weight 0.10000E+01 volume 0.56600E+00 ppm1 1.281 ppm2 4.690
ASSI (
(segid " " and resid "24 " and name "HB1 ")
)(
(segid " " and resid "24 " and name "HA ")
)
5.000 5.000 0.000 peak 2495 weight 0.10000E+01 volume 0.46300E+00 ppm1 2.164 ppm2 4.691
ASSI (
(segid " " and resid "24 " and name "HB1 ")
)(
(segid " " and resid "43 " and name "HA ")
)
6.000 6.000 0.000 peak 2496 weight 0.10000E+01 volume 0.11700E+00 ppm1 2.161 ppm2 5.457
ASSI (
(segid " " and resid "24 " and name "HB2 ")
)(
(segid " " and resid "24 " and name "HN ")
)
5.000 5.000 0.000 peak 2507 weight 0.10000E+01 volume 0.91300E+00 ppm1 1.283 ppm2 7.694
ASSI (
(segid " " and resid "24 " and name "HB1 ")
)(
(segid " " and resid "26 " and name "HN ")
OR
(segid " " and resid "24 " and name "HN ")
)
5.000 5.000 0.000 peak 2497 weight 0.10000E+01 volume 0.12760E+01 ppm1 2.162 ppm2 7.694
ASSI (
(segid " " and resid "24 " and name "HB2 ")
)(
(segid " " and resid "25 " and name "HN ")
)
6.000 6.000 0.000 peak 2508 weight 0.10000E+01 volume 0.28400E+00 ppm1 1.284 ppm2 8.823
ASSI (
(segid " " and resid "24 " and name "HB1 ")
)(
(segid " " and resid "25 " and name "HN ")
)
6.000 6.000 0.000 peak 2498 weight 0.10000E+01 volume 0.18600E+00 ppm1 2.163 ppm2 8.823
ASSI (
(segid " " and resid "41 " and name "HB1 ")
)(
(segid " " and resid "19 " and name "HD13")
OR
(segid " " and resid "19 " and name "HD12")
OR
(segid " " and resid "19 " and name "HD11")
)
6.000 6.000 0.000 peak 3222 weight 0.10000E+01 volume 0.11000E+00 ppm1 1.480 ppm2 0.241
ASSI (
(segid " " and resid "41 " and name "HB2 ")
)(
(segid " " and resid "41 " and name "HD23")
OR
(segid " " and resid "41 " and name "HD22")
OR
(segid " " and resid "41 " and name "HD21")
OR
(segid " " and resid "24 " and name "HD23")
)
3.300 3.300 0.000 peak 7510 weight 0.10000E+01 volume 0.17670E+01 ppm1 1.827 ppm2 0.797
ASSI (
(segid " " and resid "41 " and name "HB1 ")
)(
(segid " " and resid "41 " and name "HD13")
OR
(segid " " and resid "41 " and name "HD12")
OR
(segid " " and resid "24 " and name "HD23")
OR
(segid " " and resid "24 " and name "HD22")
OR
(segid " " and resid "24 " and name "HD21")
)
3.300 3.300 0.000 peak 2401 weight 0.10000E+01 volume 0.22160E+01 ppm1 1.486 ppm2 0.798
ASSI (
(segid " " and resid "41 " and name "HB1 ")
)(
(segid " " and resid "49 " and name "HB2 ")
OR
(segid " " and resid "27 " and name "HB1 ")
)
6.000 6.000 0.000 peak 3226 weight 0.10000E+01 volume 0.24800E+00 ppm1 1.481 ppm2 2.564
ASSI (
(segid " " and resid "41 " and name "HB1 ")
)(
(segid " " and resid "49 " and name "HB1 ")
)
6.000 6.000 0.000 peak 3227 weight 0.10000E+01 volume 0.10200E+00 ppm1 1.486 ppm2 3.102
ASSI (
(segid " " and resid "41 " and name "HB1 ")
)(
(segid " " and resid "42 " and name "HN ")
)
6.000 6.000 0.000 peak 3229 weight 0.10000E+01 volume 0.22500E+00 ppm1 1.482 ppm2 8.548
ASSI (
(segid " " and resid "41 " and name "HB2 ")
)(
(segid " " and resid "42 " and name "HN ")
)
6.000 6.000 0.000 peak 3220 weight 0.10000E+01 volume 0.15500E+00 ppm1 1.823 ppm2 8.549
ASSI (
(segid " " and resid "41 " and name "HB2 ")
)(
(segid " " and resid "49 " and name "HN ")
)
6.000 6.000 0.000 peak 3219 weight 0.10000E+01 volume 0.14700E+00 ppm1 1.824 ppm2 8.973
ASSI (
(segid " " and resid "41 " and name "HB1 ")
)(
(segid " " and resid "49 " and name "HN ")
OR
(segid " " and resid "43 " and name "HN ")
)
6.000 6.000 0.000 peak 3230 weight 0.10000E+01 volume 0.83000E-01 ppm1 1.481 ppm2 8.977
ASSI (
(segid " " and resid "41 " and name "HB1 ")
)(
(segid " " and resid "41 " and name "HN ")
)
5.000 5.000 0.000 peak 3231 weight 0.10000E+01 volume 0.34200E+00 ppm1 1.481 ppm2 9.416
ASSI (
(segid " " and resid "41 " and name "HB2 ")
)(
(segid " " and resid "41 " and name "HN ")
)
5.000 5.000 0.000 peak 3221 weight 0.10000E+01 volume 0.51600E+00 ppm1 1.825 ppm2 9.417
ASSI (
(segid " " and resid "41 " and name "HB2 ")
)(
(segid " " and resid "49 " and name "HD2 ")
OR
(segid " " and resid "49 " and name "HD1 ")
)
6.000 6.000 0.000 peak 3218 weight 0.10000E+01 volume 0.12400E+00 ppm1 1.826 ppm2 7.143
ASSI (
(segid " " and resid "4 " and name "HA2 ")
)(
(segid " " and resid "5 " and name "HN ")
)
5.000 5.000 0.000 peak 1707 weight 0.10000E+01 volume 0.92700E+00 ppm1 3.906 ppm2 8.146
ASSI (
(segid " " and resid "4 " and name "HA1 ")
)(
(segid " " and resid "5 " and name "HN ")
)
5.000 5.000 0.000 peak 1706 weight 0.10000E+01 volume 0.91900E+00 ppm1 3.974 ppm2 8.148
ASSI (
(segid " " and resid "35 " and name "HA1 ")
)(
(segid " " and resid "36 " and name "HN ")
)
3.300 3.300 0.000 peak 2930 weight 0.10000E+01 volume 0.15310E+01 ppm1 4.276 ppm2 8.027
ASSI (
(segid " " and resid "35 " and name "HA2 ")
)(
(segid " " and resid "36 " and name "HN ")
)
5.000 5.000 0.000 peak 2936 weight 0.10000E+01 volume 0.12190E+01 ppm1 3.657 ppm2 8.028
ASSI (
(segid " " and resid "35 " and name "HA2 ")
)(
(segid " " and resid "12 " and name "HN ")
)
5.000 5.000 0.000 peak 2935 weight 0.10000E+01 volume 0.31200E+00 ppm1 3.655 ppm2 8.200
ASSI (
(segid " " and resid "35 " and name "HA1 ")
)(
(segid " " and resid "12 " and name "HN ")
)
5.000 5.000 0.000 peak 2929 weight 0.10000E+01 volume 0.38400E+00 ppm1 4.276 ppm2 8.206
ASSI (
(segid " " and resid "35 " and name "HA2 ")
)(
(segid " " and resid "35 " and name "HN ")
)
3.300 3.300 0.000 peak 2934 weight 0.10000E+01 volume 0.15570E+01 ppm1 3.655 ppm2 8.329
ASSI (
(segid " " and resid "35 " and name "HA1 ")
)(
(segid " " and resid "35 " and name "HN ")
)
5.000 5.000 0.000 peak 2928 weight 0.10000E+01 volume 0.13940E+01 ppm1 4.278 ppm2 8.330
ASSI (
(segid " " and resid "35 " and name "HA2 ")
)(
(segid " " and resid "34 " and name "HA ")
OR
(segid " " and resid "12 " and name "HA ")
)
6.000 6.000 0.000 peak 1788 weight 0.10000E+01 volume 0.22900E+00 ppm1 3.651 ppm2 5.039
ASSI (
(segid " " and resid "4 " and name "HA2 ")
)(
(segid " " and resid "4 " and name "HN ")
)
6.000 6.000 0.000 peak 8425 weight 0.10000E+01 volume 0.16200E+00 ppm1 3.904 ppm2 8.512
ASSI (
(segid " " and resid "4 " and name "HA1 ")
)(
(segid " " and resid "4 " and name "HN ")
)
6.000 6.000 0.000 peak 8426 weight 0.10000E+01 volume 0.16900E+00 ppm1 3.974 ppm2 8.518
ASSI (
(segid " " and resid "35 " and name "HA1 ")
)(
(segid " " and resid "34 " and name "HA ")
OR
(segid " " and resid "12 " and name "HA ")
)
6.000 6.000 0.000 peak 2925 weight 0.10000E+01 volume 0.21600E+00 ppm1 4.280 ppm2 5.037
ASSI (
(segid " " and resid "50 " and name "HB2 ")
)(
(segid " " and resid "40 " and name "HD13")
OR
(segid " " and resid "40 " and name "HD12")
OR
(segid " " and resid "40 " and name "HD11")
OR
(segid " " and resid "10 " and name "HD12")
OR
(segid " " and resid "10 " and name "HD11")
)
6.000 6.000 0.000 peak 3626 weight 0.10000E+01 volume 0.17300E+00 ppm1 3.723 ppm2 0.746
ASSI (
(segid " " and resid "50 " and name "HB1 ")
)(
(segid " " and resid "12 " and name "HB1 ")
)
5.000 5.000 0.000 peak 3639 weight 0.10000E+01 volume 0.49100E+00 ppm1 2.524 ppm2 2.653
ASSI (
(segid " " and resid "50 " and name "HB2 ")
)(
(segid " " and resid "49 " and name "HA ")
)
6.000 6.000 0.000 peak 3632 weight 0.10000E+01 volume 0.21500E+00 ppm1 3.719 ppm2 4.697
ASSI (
(segid " " and resid "50 " and name "HB2 ")
)(
(segid " " and resid "51 " and name "HA ")
OR
(segid " " and resid "15 " and name "HA ")
)
5.000 5.000 0.000 peak 3633 weight 0.10000E+01 volume 0.32900E+00 ppm1 3.722 ppm2 4.831
ASSI (
(segid " " and resid "50 " and name "HB1 ")
)(
(segid " " and resid "51 " and name "HA ")
OR
(segid " " and resid "15 " and name "HA ")
)
6.000 6.000 0.000 peak 3643 weight 0.10000E+01 volume 0.25200E+00 ppm1 2.522 ppm2 4.846
ASSI (
(segid " " and resid "50 " and name "HB1 ")
)(
(segid " " and resid "50 " and name "HN ")
)
5.000 5.000 0.000 peak 3646 weight 0.10000E+01 volume 0.65700E+00 ppm1 2.527 ppm2 9.218
ASSI (
(segid " " and resid "50 " and name "HB2 ")
)(
(segid " " and resid "50 " and name "HN ")
)
5.000 5.000 0.000 peak 3635 weight 0.10000E+01 volume 0.85600E+00 ppm1 3.720 ppm2 9.221
ASSI (
(segid " " and resid "50 " and name "HB1 ")
)(
(segid " " and resid "51 " and name "HN ")
)
5.000 5.000 0.000 peak 3645 weight 0.10000E+01 volume 0.33200E+00 ppm1 2.522 ppm2 9.811
ASSI (
(segid " " and resid "50 " and name "HB1 ")
)(
(segid " " and resid "49 " and name "HA ")
)
6.000 6.000 0.000 peak 3642 weight 0.10000E+01 volume 0.11300E+00 ppm1 2.521 ppm2 4.690
ASSI (
(segid " " and resid "50 " and name "HB2 ")
)(
(segid " " and resid "51 " and name "HN ")
)
6.000 6.000 0.000 peak 3636 weight 0.10000E+01 volume 0.22300E+00 ppm1 3.717 ppm2 9.811
ASSI (
(segid " " and resid "76 " and name "HA2 ")
OR
(segid " " and resid "76 " and name "HA1 ")
)(
(segid " " and resid "76 " and name "HN ")
)
5.000 5.000 0.000 peak 4437 weight 0.10000E+01 volume 0.55800E+00 ppm1 3.726 ppm2 7.938
ASSI (
(segid " " and resid "51 " and name "HA ")
)(
(segid " " and resid "52 " and name "HN ")
)
5.000 5.000 0.000 peak 4492 weight 0.10000E+01 volume 0.69500E+00 ppm1 4.849 ppm2 8.676
ASSI (
(segid " " and resid "53 " and name "HD1 ")
)(
(segid " " and resid "39 " and name "HD13")
OR
(segid " " and resid "39 " and name "HD12")
OR
(segid " " and resid "39 " and name "HD11")
OR
(segid " " and resid "39 " and name "HG23")
OR
(segid " " and resid "39 " and name "HG22")
OR
(segid " " and resid "39 " and name "HG21")
)
6.000 6.000 0.000 peak 3746 weight 0.10000E+01 volume 0.28400E+00 ppm1 4.049 ppm2 0.696
ASSI (
(segid " " and resid "53 " and name "HD2 ")
OR
(segid " " and resid "53 " and name "HD1 ")
)(
(segid " " and resid "52 " and name "HN ")
)
6.000 6.000 0.000 peak 3760 weight 0.10000E+01 volume 0.15000E+00 ppm1 4.049 ppm2 8.677
ASSI (
(segid " " and resid "53 " and name "HD2 ")
OR
(segid " " and resid "53 " and name "HD1 ")
)(
(segid " " and resid "54 " and name "HG2 ")
OR
(segid " " and resid "54 " and name "HG1 ")
OR
(segid " " and resid "38 " and name "HB3 ")
OR
(segid " " and resid "38 " and name "HB2 ")
OR
(segid " " and resid "38 " and name "HB1 ")
)
5.000 5.000 0.000 peak 3748 weight 0.10000E+01 volume 0.57700E+00 ppm1 4.048 ppm2 1.368
ASSI (
(segid " " and resid "53 " and name "HD2 ")
OR
(segid " " and resid "53 " and name "HD1 ")
)(
(segid " " and resid "52 " and name "HB2 ")
)
5.000 5.000 0.000 peak 3753 weight 0.10000E+01 volume 0.33100E+00 ppm1 4.047 ppm2 2.470
ASSI (
(segid " " and resid "53 " and name "HD2 ")
OR
(segid " " and resid "53 " and name "HD1 ")
)(
(segid " " and resid "52 " and name "HB1 ")
)
6.000 6.000 0.000 peak 3754 weight 0.10000E+01 volume 0.21900E+00 ppm1 4.049 ppm2 3.059
ASSI (
(segid " " and resid "53 " and name "HD1 ")
)(
(segid " " and resid "38 " and name "HA ")
)
5.000 5.000 0.000 peak 3756 weight 0.10000E+01 volume 0.11660E+01 ppm1 4.047 ppm2 4.641
ASSI (
(segid " " and resid "53 " and name "HD2 ")
OR
(segid " " and resid "53 " and name "HD1 ")
)(
(segid " " and resid "52 " and name "HA ")
)
2.700 2.700 0.000 peak 3757 weight 0.10000E+01 volume 0.33070E+01 ppm1 4.047 ppm2 4.779
ASSI (
(segid " " and resid "53 " and name "HD1 ")
)(
(segid " " and resid "39 " and name "HN ")
)
5.000 5.000 0.000 peak 3761 weight 0.10000E+01 volume 0.53900E+00 ppm1 4.047 ppm2 9.043
ASSI (
(segid " " and resid "53 " and name "HD2 ")
OR
(segid " " and resid "53 " and name "HD1 ")
)(
(segid " " and resid "38 " and name "HN ")
)
6.000 6.000 0.000 peak 3759 weight 0.10000E+01 volume 0.94000E-01 ppm1 4.049 ppm2 7.813
ASSI (
(segid " " and resid "53 " and name "HD2 ")
)(
(segid " " and resid "54 " and name "HN ")
)
5.000 5.000 0.000 peak 3758 weight 0.10000E+01 volume 0.53200E+00 ppm1 4.049 ppm2 8.203
ASSI (
(segid " " and resid "20 " and name "HD1 ")
)(
(segid " " and resid "19 " and name "HN ")
)
6.000 6.000 0.000 peak 2337 weight 0.10000E+01 volume 0.11600E+00 ppm1 3.594 ppm2 5.318
ASSI (
(segid " " and resid "20 " and name "HD1 ")
)(
(segid " " and resid "19 " and name "HD13")
OR
(segid " " and resid "19 " and name "HD12")
OR
(segid " " and resid "19 " and name "HD11")
OR
(segid " " and resid "18 " and name "HG2 ")
)
6.000 6.000 0.000 peak 2324 weight 0.10000E+01 volume 0.13600E+00 ppm1 3.594 ppm2 0.234
ASSI (
(segid " " and resid "20 " and name "HD2 ")
)(
(segid " " and resid "19 " and name "HG23")
OR
(segid " " and resid "19 " and name "HG22")
OR
(segid " " and resid "19 " and name "HG21")
)
3.300 3.300 0.000 peak 2342 weight 0.10000E+01 volume 0.15610E+01 ppm1 3.438 ppm2 0.747
ASSI (
(segid " " and resid "20 " and name "HD2 ")
)(
(segid " " and resid "23 " and name "HD23")
OR
(segid " " and resid "23 " and name "HD22")
OR
(segid " " and resid "23 " and name "HD21")
OR
(segid " " and resid "18 " and name "HB1 ")
)
5.000 5.000 0.000 peak 3472 weight 0.10000E+01 volume 0.87200E+00 ppm1 3.440 ppm2 0.815
ASSI (
(segid " " and resid "20 " and name "HD1 ")
)(
(segid " " and resid "19 " and name "HA ")
)
2.700 2.700 0.000 peak 8529 weight 0.10000E+01 volume 0.33220E+01 ppm1 3.597 ppm2 4.145
ASSI (
(segid " " and resid "20 " and name "HD2 ")
)(
(segid " " and resid "19 " and name "HA ")
)
3.300 3.300 0.000 peak 8531 weight 0.10000E+01 volume 0.24300E+01 ppm1 3.444 ppm2 4.146
ASSI (
(segid " " and resid "38 " and name "HA ")
)(
(segid " " and resid "39 " and name "HN ")
)
5.000 5.000 0.000 peak 4459 weight 0.10000E+01 volume 0.12980E+01 ppm1 4.628 ppm2 9.031
ASSI (
(segid " " and resid "19 " and name "HG11")
)(
(segid " " and resid "57 " and name "HZ2 ")
OR
(segid " " and resid "57 " and name "HE3 ")
)
6.000 6.000 0.000 peak 2213 weight 0.10000E+01 volume 0.84000E-01 ppm1 1.458 ppm2 7.320
ASSI (
(segid " " and resid "12 " and name "HA ")
)(
(segid " " and resid "12 " and name "HN ")
)
5.000 5.000 0.000 peak 4439 weight 0.10000E+01 volume 0.74100E+00 ppm1 5.054 ppm2 8.192
ASSI (
(segid " " and resid "12 " and name "HA ")
)(
(segid " " and resid "13 " and name "HN ")
)
5.000 5.000 0.000 peak 4438 weight 0.10000E+01 volume 0.39800E+00 ppm1 5.056 ppm2 9.310
ASSI (
(segid " " and resid "48 " and name "HA ")
)(
(segid " " and resid "42 " and name "HB1 ")
OR
(segid " " and resid "40 " and name "HB ")
)
6.000 6.000 0.000 peak 3522 weight 0.10000E+01 volume 0.11600E+00 ppm1 5.457 ppm2 1.951
ASSI (
(segid " " and resid "48 " and name "HA ")
)(
(segid " " and resid "47 " and name "HG2 ")
OR
(segid " " and resid "43 " and name "HG23")
OR
(segid " " and resid "43 " and name "HG22")
)
6.000 6.000 0.000 peak 3518 weight 0.10000E+01 volume 0.11500E+00 ppm1 5.458 ppm2 1.347
ASSI (
(segid " " and resid "48 " and name "HA ")
)(
(segid " " and resid "42 " and name "HG2 ")
OR
(segid " " and resid "28 " and name "HG2 ")
)
6.000 6.000 0.000 peak 3523 weight 0.10000E+01 volume 0.11800E+00 ppm1 5.457 ppm2 2.101
ASSI (
(segid " " and resid "48 " and name "HA ")
)(
(segid " " and resid "42 " and name "HA ")
)
5.000 5.000 0.000 peak 3524 weight 0.10000E+01 volume 0.78700E+00 ppm1 5.460 ppm2 5.630
ASSI (
(segid " " and resid "48 " and name "HA ")
)(
(segid " " and resid "48 " and name "HN ")
)
5.000 5.000 0.000 peak 3526 weight 0.10000E+01 volume 0.47100E+00 ppm1 5.460 ppm2 7.853
ASSI (
(segid " " and resid "48 " and name "HA ")
)(
(segid " " and resid "49 " and name "HN ")
)
3.300 3.300 0.000 peak 3528 weight 0.10000E+01 volume 0.20390E+01 ppm1 5.460 ppm2 8.974
ASSI (
(segid " " and resid "41 " and name "HA ")
)(
(segid " " and resid "27 " and name "HA ")
)
5.000 5.000 0.000 peak 4480 weight 0.10000E+01 volume 0.78500E+00 ppm1 4.972 ppm2 5.913
ASSI (
(segid " " and resid "41 " and name "HA ")
)(
(segid " " and resid "42 " and name "HN ")
)
3.300 3.300 0.000 peak 4481 weight 0.10000E+01 volume 0.21220E+01 ppm1 4.972 ppm2 8.549
ASSI (
(segid " " and resid "48 " and name "HA ")
)(
(segid " " and resid "42 " and name "HB2 ")
OR
(segid " " and resid "41 " and name "HB2 ")
)
6.000 6.000 0.000 peak 3520 weight 0.10000E+01 volume 0.23600E+00 ppm1 5.459 ppm2 1.800
ASSI (
(segid " " and resid "12 " and name "HA ")
)(
(segid " " and resid "12 " and name "HB1 ")
)
5.000 5.000 0.000 peak 3600 weight 0.10000E+01 volume 0.10300E+01 ppm1 5.042 ppm2 2.626
ASSI (
(segid " " and resid "34 " and name "HA ")
)(
(segid " " and resid "8 " and name "HB1 ")
)
5.000 5.000 0.000 peak 3602 weight 0.10000E+01 volume 0.90800E+00 ppm1 5.032 ppm2 2.934
ASSI (
(segid " " and resid "34 " and name "HA ")
)(
(segid " " and resid "34 " and name "HN ")
)
5.000 5.000 0.000 peak 2893 weight 0.10000E+01 volume 0.85800E+00 ppm1 5.033 ppm2 7.642
ASSI (
(segid " " and resid "34 " and name "HA ")
)(
(segid " " and resid "35 " and name "HN ")
)
5.000 5.000 0.000 peak 1761 weight 0.10000E+01 volume 0.11600E+01 ppm1 5.035 ppm2 8.340
ASSI (
(segid " " and resid "71 " and name "HA ")
)(
(segid " " and resid "72 " and name "HN ")
OR
(segid " " and resid "71 " and name "HN ")
)
2.700 2.700 0.000 peak 4400 weight 0.10000E+01 volume 0.48450E+01 ppm1 4.211 ppm2 7.822
ASSI (
(segid " " and resid "42 " and name "HA ")
)(
(segid " " and resid "48 " and name "HB1 ")
OR
(segid " " and resid "25 " and name "HG11")
)
6.000 6.000 0.000 peak 3272 weight 0.10000E+01 volume 0.15400E+00 ppm1 5.628 ppm2 1.033
ASSI (
(segid " " and resid "42 " and name "HA ")
)(
(segid " " and resid "48 " and name "HG ")
OR
(segid " " and resid "48 " and name "HB2 ")
)
6.000 6.000 0.000 peak 3274 weight 0.10000E+01 volume 0.20900E+00 ppm1 5.626 ppm2 1.546
ASSI (
(segid " " and resid "42 " and name "HA ")
)(
(segid " " and resid "42 " and name "HN ")
)
5.000 5.000 0.000 peak 3282 weight 0.10000E+01 volume 0.44700E+00 ppm1 5.626 ppm2 8.552
ASSI (
(segid " " and resid "42 " and name "HA ")
)(
(segid " " and resid "43 " and name "HN ")
)
3.300 3.300 0.000 peak 3283 weight 0.10000E+01 volume 0.25810E+01 ppm1 5.625 ppm2 8.955
ASSI (
(segid " " and resid "42 " and name "HA ")
)(
(segid " " and resid "40 " and name "HG22")
OR
(segid " " and resid "40 " and name "HG21")
OR
(segid " " and resid "24 " and name "HD23")
OR
(segid " " and resid "24 " and name "HD22")
OR
(segid " " and resid "24 " and name "HD21")
)
5.000 5.000 0.000 peak 3271 weight 0.10000E+01 volume 0.44500E+00 ppm1 5.625 ppm2 0.824
ASSI (
(segid " " and resid "42 " and name "HA ")
)(
(segid " " and resid "47 " and name "HA ")
OR
(segid " " and resid "46 " and name "HA ")
)
6.000 6.000 0.000 peak 3279 weight 0.10000E+01 volume 0.18200E+00 ppm1 5.625 ppm2 4.412
ASSI (
(segid " " and resid "42 " and name "HA ")
)(
(segid " " and resid "47 " and name "HN ")
)
6.000 6.000 0.000 peak 3281 weight 0.10000E+01 volume 0.16600E+00 ppm1 5.627 ppm2 7.089
ASSI (
(segid " " and resid "42 " and name "HA ")
)(
(segid " " and resid "41 " and name "HA ")
)
6.000 6.000 0.000 peak 2483 weight 0.10000E+01 volume 0.10700E+00 ppm1 5.620 ppm2 4.976
ASSI (
(segid " " and resid "69 " and name "HA ")
OR
(segid " " and resid "23 " and name "HA ")
)(
(segid " " and resid "72 " and name "HD13")
OR
(segid " " and resid "72 " and name "HD12")
OR
(segid " " and resid "72 " and name "HD11")
OR
(segid " " and resid "23 " and name "HD12")
)
5.000 5.000 0.000 peak 4387 weight 0.10000E+01 volume 0.34700E+00 ppm1 4.212 ppm2 0.925
ASSI (
(segid " " and resid "69 " and name "HA ")
OR
(segid " " and resid "23 " and name "HA ")
)(
(segid " " and resid "72 " and name "HB1 ")
OR
(segid " " and resid "23 " and name "HB2 ")
OR
(segid " " and resid "20 " and name "HB2 ")
)
5.000 5.000 0.000 peak 3238 weight 0.10000E+01 volume 0.63600E+00 ppm1 4.217 ppm2 1.745
ASSI (
(segid " " and resid "69 " and name "HA ")
)(
(segid " " and resid "70 " and name "HN ")
OR
(segid " " and resid "69 " and name "HN ")
)
3.300 3.300 0.000 peak 4391 weight 0.10000E+01 volume 0.22440E+01 ppm1 4.215 ppm2 7.899
ASSI (
(segid " " and resid "23 " and name "HA ")
)(
(segid " " and resid "21 " and name "HG23")
OR
(segid " " and resid "21 " and name "HG22")
OR
(segid " " and resid "21 " and name "HG21")
)
5.000 5.000 0.000 peak 3570 weight 0.10000E+01 volume 0.33200E+00 ppm1 4.166 ppm2 0.725
ASSI (
(segid " " and resid "23 " and name "HA ")
)(
(segid " " and resid "23 " and name "HD21")
OR
(segid " " and resid "21 " and name "HG13")
OR
(segid " " and resid "21 " and name "HG12")
OR
(segid " " and resid "21 " and name "HG11")
)
5.000 5.000 0.000 peak 3571 weight 0.10000E+01 volume 0.30100E+00 ppm1 4.166 ppm2 0.818
ASSI (
(segid " " and resid "23 " and name "HA ")
)(
(segid " " and resid "21 " and name "HA ")
)
6.000 6.000 0.000 peak 2420 weight 0.10000E+01 volume 0.13100E+00 ppm1 4.169 ppm2 3.680
ASSI (
(segid " " and resid "23 " and name "HA ")
)(
(segid " " and resid "24 " and name "HN ")
OR
(segid " " and resid "23 " and name "HN ")
)
5.000 5.000 0.000 peak 2421 weight 0.10000E+01 volume 0.83400E+00 ppm1 4.168 ppm2 7.717
ASSI (
(segid " " and resid "23 " and name "HA ")
)(
(segid " " and resid "23 " and name "HN ")
)
3.300 3.300 0.000 peak 2422 weight 0.10000E+01 volume 0.16860E+01 ppm1 4.167 ppm2 8.429
ASSI (
(segid " " and resid "32 " and name "HA ")
)(
(segid " " and resid "33 " and name "HA ")
)
5.000 5.000 0.000 peak 3657 weight 0.10000E+01 volume 0.46000E+00 ppm1 4.097 ppm2 4.354
ASSI (
(segid " " and resid "32 " and name "HA ")
)(
(segid " " and resid "34 " and name "HN ")
)
5.000 5.000 0.000 peak 2857 weight 0.10000E+01 volume 0.36700E+00 ppm1 4.097 ppm2 7.641
ASSI (
(segid " " and resid "32 " and name "HA ")
)(
(segid " " and resid "33 " and name "HN ")
)
5.000 5.000 0.000 peak 2858 weight 0.10000E+01 volume 0.11190E+01 ppm1 4.100 ppm2 8.060
ASSI (
(segid " " and resid "32 " and name "HA ")
)(
(segid " " and resid "32 " and name "HN ")
)
5.000 5.000 0.000 peak 2860 weight 0.10000E+01 volume 0.99800E+00 ppm1 4.100 ppm2 8.753
ASSI (
(segid " " and resid "32 " and name "HA ")
)(
(segid " " and resid "37 " and name "HN ")
OR
(segid " " and resid "35 " and name "HN ")
)
6.000 6.000 0.000 peak 2859 weight 0.10000E+01 volume 0.75000E-01 ppm1 4.104 ppm2 8.315
ASSI (
(segid " " and resid "28 " and name "HA ")
)(
(segid " " and resid "27 " and name "HD2 ")
OR
(segid " " and resid "27 " and name "HD1 ")
)
5.000 5.000 0.000 peak 4445 weight 0.10000E+01 volume 0.53900E+00 ppm1 4.474 ppm2 6.704
ASSI (
(segid " " and resid "28 " and name "HA ")
)(
(segid " " and resid "28 " and name "HN ")
)
5.000 5.000 0.000 peak 4447 weight 0.10000E+01 volume 0.63800E+00 ppm1 4.474 ppm2 8.697
ASSI (
(segid " " and resid "28 " and name "HA ")
)(
(segid " " and resid "29 " and name "HN ")
)
3.300 3.300 0.000 peak 4446 weight 0.10000E+01 volume 0.25950E+01 ppm1 4.474 ppm2 9.080
ASSI (
(segid " " and resid "23 " and name "HA ")
)(
(segid " " and resid "44 " and name "HG2 ")
OR
(segid " " and resid "44 " and name "HG1 ")
OR
(segid " " and resid "23 " and name "HG ")
)
3.300 3.300 0.000 peak 2833 weight 0.10000E+01 volume 0.15660E+01 ppm1 4.244 ppm2 1.580
ASSI (
(segid " " and resid "23 " and name "HA ")
)(
(segid " " and resid "44 " and name "HE ")
)
6.000 6.000 0.000 peak 2855 weight 0.10000E+01 volume 0.85000E-01 ppm1 4.241 ppm2 7.185
ASSI (
(segid " " and resid "23 " and name "HA ")
)(
(segid " " and resid "24 " and name "HN ")
OR
(segid " " and resid "23 " and name "HN ")
)
5.000 5.000 0.000 peak 2438 weight 0.10000E+01 volume 0.14070E+01 ppm1 4.245 ppm2 7.722
ASSI (
(segid " " and resid "23 " and name "HA ")
)(
(segid " " and resid "44 " and name "HN ")
)
6.000 6.000 0.000 peak 2854 weight 0.10000E+01 volume 0.24900E+00 ppm1 4.246 ppm2 8.647
ASSI (
(segid " " and resid "0 " and name "HA ")
)(
(segid " " and resid "5 " and name "HA ")
)
5.000 5.000 0.000 peak 4568 weight 0.10000E+01 volume 0.57400E+00 ppm1 4.076 ppm2 4.210
ASSI (
(segid " " and resid "47 " and name "HA ")
)(
(segid " " and resid "47 " and name "HN ")
)
5.000 5.000 0.000 peak 4487 weight 0.10000E+01 volume 0.78800E+00 ppm1 4.406 ppm2 7.070
ASSI (
(segid " " and resid "47 " and name "HA ")
)(
(segid " " and resid "49 " and name "HD2 ")
OR
(segid " " and resid "49 " and name "HD1 ")
)
6.000 6.000 0.000 peak 2744 weight 0.10000E+01 volume 0.10700E+00 ppm1 4.404 ppm2 7.161
ASSI (
(segid " " and resid "47 " and name "HA ")
)(
(segid " " and resid "48 " and name "HN ")
)
3.300 3.300 0.000 peak 4488 weight 0.10000E+01 volume 0.28550E+01 ppm1 4.406 ppm2 7.859
ASSI (
(segid " " and resid "47 " and name "HA ")
OR
(segid " " and resid "9 " and name "HA ")
)(
(segid " " and resid "48 " and name "HD13")
OR
(segid " " and resid "48 " and name "HD12")
OR
(segid " " and resid "48 " and name "HD11")
OR
(segid " " and resid "10 " and name "HD13")
OR
(segid " " and resid "10 " and name "HD12")
OR
(segid " " and resid "10 " and name "HD11")
OR
(segid " " and resid "10 " and name "HG23")
OR
(segid " " and resid "10 " and name "HG22")
OR
(segid " " and resid "10 " and name "HG21")
)
6.000 6.000 0.000 peak 2770 weight 0.10000E+01 volume 0.26500E+00 ppm1 4.444 ppm2 0.741
ASSI (
(segid " " and resid "9 " and name "HA ")
)(
(segid " " and resid "10 " and name "HN ")
)
5.000 5.000 0.000 peak 1789 weight 0.10000E+01 volume 0.48600E+00 ppm1 4.447 ppm2 7.690
ASSI (
(segid " " and resid "9 " and name "HA ")
)(
(segid " " and resid "9 " and name "HN ")
)
5.000 5.000 0.000 peak 1790 weight 0.10000E+01 volume 0.73900E+00 ppm1 4.447 ppm2 9.137
ASSI (
(segid " " and resid "9 " and name "HA ")
)(
(segid " " and resid "9 " and name "HD21")
)
6.000 6.000 0.000 peak 3778 weight 0.10000E+01 volume 0.13900E+00 ppm1 4.448 ppm2 7.552
ASSI (
(segid " " and resid "8 " and name "HA ")
)(
(segid " " and resid "10 " and name "HN ")
)
5.000 5.000 0.000 peak 3676 weight 0.10000E+01 volume 0.44400E+00 ppm1 4.604 ppm2 7.688
ASSI (
(segid " " and resid "8 " and name "HA ")
)(
(segid " " and resid "8 " and name "HN ")
)
5.000 5.000 0.000 peak 1762 weight 0.10000E+01 volume 0.99000E+00 ppm1 4.601 ppm2 8.469
ASSI (
(segid " " and resid "8 " and name "HA ")
)(
(segid " " and resid "9 " and name "HN ")
)
3.300 3.300 0.000 peak 1763 weight 0.10000E+01 volume 0.18070E+01 ppm1 4.601 ppm2 9.132
ASSI (
(segid " " and resid "61 " and name "HA ")
)(
(segid " " and resid "58 " and name "HA ")
)
6.000 6.000 0.000 peak 4084 weight 0.10000E+01 volume 0.95000E-01 ppm1 4.000 ppm2 2.571
ASSI (
(segid " " and resid "61 " and name "HA ")
)(
(segid " " and resid "60 " and name "HB2 ")
OR
(segid " " and resid "60 " and name "HB1 ")
)
6.000 6.000 0.000 peak 4085 weight 0.10000E+01 volume 0.14500E+00 ppm1 4.000 ppm2 2.711
ASSI (
(segid " " and resid "61 " and name "HA ")
)(
(segid " " and resid "61 " and name "HN ")
)
5.000 5.000 0.000 peak 4089 weight 0.10000E+01 volume 0.10660E+01 ppm1 4.001 ppm2 8.083
ASSI (
(segid " " and resid "61 " and name "HA ")
)(
(segid " " and resid "62 " and name "HN ")
)
6.000 6.000 0.000 peak 4091 weight 0.10000E+01 volume 0.29900E+00 ppm1 4.001 ppm2 8.237
ASSI (
(segid " " and resid "61 " and name "HA ")
)(
(segid " " and resid "65 " and name "HN ")
)
6.000 6.000 0.000 peak 4092 weight 0.10000E+01 volume 0.18700E+00 ppm1 4.001 ppm2 8.527
ASSI (
(segid " " and resid "61 " and name "HA ")
)(
(segid " " and resid "60 " and name "HN ")
)
6.000 6.000 0.000 peak 4093 weight 0.10000E+01 volume 0.57000E-01 ppm1 4.001 ppm2 8.690
ASSI (
(segid " " and resid "61 " and name "HA ")
)(
(segid " " and resid "63 " and name "HN ")
)
6.000 6.000 0.000 peak 4088 weight 0.10000E+01 volume 0.94000E-01 ppm1 4.000 ppm2 7.700
ASSI (
(segid " " and resid "14 " and name "HA ")
)(
(segid " " and resid "14 " and name "HN ")
)
5.000 5.000 0.000 peak 1951 weight 0.10000E+01 volume 0.33100E+00 ppm1 4.479 ppm2 8.098
ASSI (
(segid " " and resid "14 " and name "HA ")
)(
(segid " " and resid "15 " and name "HN ")
)
2.700 2.700 0.000 peak 1952 weight 0.10000E+01 volume 0.37580E+01 ppm1 4.478 ppm2 8.810
ASSI (
(segid " " and resid "61 " and name "HA ")
)(
(segid " " and resid "56 " and name "HE22")
)
6.000 6.000 0.000 peak 4090 weight 0.10000E+01 volume 0.97000E-01 ppm1 3.998 ppm2 6.999
ASSI (
(segid " " and resid "72 " and name "HA ")
)(
(segid " " and resid "71 " and name "HB3 ")
OR
(segid " " and resid "71 " and name "HB2 ")
OR
(segid " " and resid "71 " and name "HB1 ")
)
6.000 6.000 0.000 peak 8359 weight 0.10000E+01 volume 0.22000E+00 ppm1 4.313 ppm2 1.431
ASSI (
(segid " " and resid "72 " and name "HA ")
)(
(segid " " and resid "73 " and name "HN ")
OR
(segid " " and resid "72 " and name "HN ")
)
3.300 3.300 0.000 peak 4402 weight 0.10000E+01 volume 0.17610E+01 ppm1 4.314 ppm2 7.856
ASSI (
(segid " " and resid "26 " and name "HA ")
)(
(segid " " and resid "26 " and name "HN ")
)
5.000 5.000 0.000 peak 2654 weight 0.10000E+01 volume 0.78800E+00 ppm1 4.993 ppm2 7.679
ASSI (
(segid " " and resid "26 " and name "HA ")
)(
(segid " " and resid "27 " and name "HN ")
)
2.700 2.700 0.000 peak 2655 weight 0.10000E+01 volume 0.30640E+01 ppm1 4.993 ppm2 7.849
ASSI (
(segid " " and resid "26 " and name "HA ")
)(
(segid " " and resid "65 " and name "HD23")
OR
(segid " " and resid "65 " and name "HD22")
OR
(segid " " and resid "65 " and name "HD21")
)
5.000 5.000 0.000 peak 3389 weight 0.10000E+01 volume 0.99000E+00 ppm1 4.993 ppm2 0.758
ASSI (
(segid " " and resid "45 " and name "HA ")
)(
(segid " " and resid "45 " and name "HN ")
)
5.000 5.000 0.000 peak 3424 weight 0.10000E+01 volume 0.94500E+00 ppm1 4.265 ppm2 7.410
ASSI (
(segid " " and resid "45 " and name "HA ")
OR
(segid " " and resid "31 " and name "HA ")
)(
(segid " " and resid "45 " and name "HE21")
OR
(segid " " and resid "31 " and name "HE21")
)
6.000 6.000 0.000 peak 1741 weight 0.10000E+01 volume 0.16300E+00 ppm1 4.255 ppm2 7.575
ASSI (
(segid " " and resid "45 " and name "HA ")
OR
(segid " " and resid "7 " and name "HA ")
)(
(segid " " and resid "46 " and name "HN ")
OR
(segid " " and resid "7 " and name "HN ")
)
5.000 5.000 0.000 peak 1742 weight 0.10000E+01 volume 0.12500E+01 ppm1 4.254 ppm2 8.398
ASSI (
(segid " " and resid "7 " and name "HA ")
)(
(segid " " and resid "8 " and name "HN ")
)
2.700 2.700 0.000 peak 1743 weight 0.10000E+01 volume 0.31670E+01 ppm1 4.252 ppm2 8.472
ASSI (
(segid " " and resid "31 " and name "HA ")
)(
(segid " " and resid "32 " and name "HB3 ")
OR
(segid " " and resid "32 " and name "HB2 ")
OR
(segid " " and resid "32 " and name "HB1 ")
)
5.000 5.000 0.000 peak 2814 weight 0.10000E+01 volume 0.53700E+00 ppm1 4.239 ppm2 1.414
ASSI (
(segid " " and resid "31 " and name "HA ")
)(
(segid " " and resid "31 " and name "HB2 ")
)
5.000 5.000 0.000 peak 4515 weight 0.10000E+01 volume 0.10270E+01 ppm1 4.233 ppm2 1.988
ASSI (
(segid " " and resid "31 " and name "HA ")
)(
(segid " " and resid "31 " and name "HB1 ")
)
5.000 5.000 0.000 peak 4516 weight 0.10000E+01 volume 0.13890E+01 ppm1 4.233 ppm2 2.198
ASSI (
(segid " " and resid "31 " and name "HA ")
)(
(segid " " and resid "31 " and name "HN ")
)
5.000 5.000 0.000 peak 4514 weight 0.10000E+01 volume 0.68500E+00 ppm1 4.232 ppm2 7.976
ASSI (
(segid " " and resid "31 " and name "HA ")
)(
(segid " " and resid "32 " and name "HN ")
)
3.300 3.300 0.000 peak 4513 weight 0.10000E+01 volume 0.25910E+01 ppm1 4.232 ppm2 8.753
ASSI (
(segid " " and resid "27 " and name "HA ")
)(
(segid " " and resid "65 " and name "HD13")
OR
(segid " " and resid "65 " and name "HD12")
OR
(segid " " and resid "65 " and name "HD11")
OR
(segid " " and resid "40 " and name "HG22")
OR
(segid " " and resid "40 " and name "HG21")
)
5.000 5.000 0.000 peak 2690 weight 0.10000E+01 volume 0.45000E+00 ppm1 5.902 ppm2 0.836
ASSI (
(segid " " and resid "27 " and name "HA ")
)(
(segid " " and resid "27 " and name "HN ")
)
5.000 5.000 0.000 peak 2702 weight 0.10000E+01 volume 0.46600E+00 ppm1 5.903 ppm2 7.855
ASSI (
(segid " " and resid "27 " and name "HA ")
)(
(segid " " and resid "42 " and name "HN ")
)
5.000 5.000 0.000 peak 2703 weight 0.10000E+01 volume 0.32000E+00 ppm1 5.903 ppm2 8.547
ASSI (
(segid " " and resid "27 " and name "HA ")
)(
(segid " " and resid "28 " and name "HN ")
)
3.300 3.300 0.000 peak 2704 weight 0.10000E+01 volume 0.18600E+01 ppm1 5.905 ppm2 8.699
ASSI (
(segid " " and resid "27 " and name "HA ")
)(
(segid " " and resid "40 " and name "HN ")
)
6.000 6.000 0.000 peak 2705 weight 0.10000E+01 volume 0.10700E+00 ppm1 5.903 ppm2 9.349
ASSI (
(segid " " and resid "27 " and name "HA ")
)(
(segid " " and resid "42 " and name "HB1 ")
OR
(segid " " and resid "40 " and name "HB ")
)
6.000 6.000 0.000 peak 2691 weight 0.10000E+01 volume 0.24700E+00 ppm1 5.900 ppm2 1.999
ASSI (
(segid " " and resid "27 " and name "HA ")
)(
(segid " " and resid "26 " and name "HB1 ")
)
6.000 6.000 0.000 peak 2697 weight 0.10000E+01 volume 0.82000E-01 ppm1 5.898 ppm2 3.364
ASSI (
(segid " " and resid "27 " and name "HA ")
)(
(segid " " and resid "28 " and name "HG2 ")
)
6.000 6.000 0.000 peak 2693 weight 0.10000E+01 volume 0.18900E+00 ppm1 5.900 ppm2 2.138
ASSI (
(segid " " and resid "27 " and name "HA ")
)(
(segid " " and resid "28 " and name "HA ")
)
6.000 6.000 0.000 peak 2698 weight 0.10000E+01 volume 0.19900E+00 ppm1 5.901 ppm2 4.487
ASSI (
(segid " " and resid "27 " and name "HA ")
)(
(segid " " and resid "28 " and name "HG1 ")
)
6.000 6.000 0.000 peak 2694 weight 0.10000E+01 volume 0.12300E+00 ppm1 5.899 ppm2 2.279
ASSI (
(segid " " and resid "27 " and name "HA ")
)(
(segid " " and resid "41 " and name "HG ")
)
6.000 6.000 0.000 peak 2692 weight 0.10000E+01 volume 0.16700E+00 ppm1 5.902 ppm2 1.670
ASSI (
(segid " " and resid "74 " and name "HA ")
)(
(segid " " and resid "74 " and name "HN ")
)
5.000 5.000 0.000 peak 4426 weight 0.10000E+01 volume 0.95600E+00 ppm1 4.332 ppm2 8.169
ASSI (
(segid " " and resid "74 " and name "HA ")
)(
(segid " " and resid "75 " and name "HN ")
)
5.000 5.000 0.000 peak 4427 weight 0.10000E+01 volume 0.99200E+00 ppm1 4.329 ppm2 8.436
ASSI (
(segid " " and resid "55 " and name "HA ")
)(
(segid " " and resid "55 " and name "HN ")
)
5.000 5.000 0.000 peak 3802 weight 0.10000E+01 volume 0.86600E+00 ppm1 4.146 ppm2 7.560
ASSI (
(segid " " and resid "55 " and name "HA ")
)(
(segid " " and resid "56 " and name "HN ")
)
2.700 2.700 0.000 peak 3804 weight 0.10000E+01 volume 0.33670E+01 ppm1 4.147 ppm2 9.024
ASSI (
(segid " " and resid "36 " and name "HA ")
)(
(segid " " and resid "36 " and name "HB1 ")
)
3.300 3.300 0.000 peak 4519 weight 0.10000E+01 volume 0.17610E+01 ppm1 4.045 ppm2 1.683
ASSI (
(segid " " and resid "36 " and name "HA ")
)(
(segid " " and resid "36 " and name "HN ")
)
5.000 5.000 0.000 peak 2938 weight 0.10000E+01 volume 0.71300E+00 ppm1 4.044 ppm2 8.028
ASSI (
(segid " " and resid "36 " and name "HA ")
)(
(segid " " and resid "37 " and name "HN ")
)
2.700 2.700 0.000 peak 2939 weight 0.10000E+01 volume 0.31400E+01 ppm1 4.044 ppm2 8.304
ASSI (
(segid " " and resid "29 " and name "HA ")
)(
(segid " " and resid "39 " and name "HD13")
OR
(segid " " and resid "39 " and name "HD12")
OR
(segid " " and resid "39 " and name "HD11")
)
5.000 5.000 0.000 peak 3428 weight 0.10000E+01 volume 0.14580E+01 ppm1 4.507 ppm2 0.672
ASSI (
(segid " " and resid "29 " and name "HA ")
)(
(segid " " and resid "30 " and name "HN ")
)
3.300 3.300 0.000 peak 4452 weight 0.10000E+01 volume 0.26510E+01 ppm1 4.508 ppm2 8.682
ASSI (
(segid " " and resid "29 " and name "HA ")
)(
(segid " " and resid "29 " and name "HN ")
)
5.000 5.000 0.000 peak 4453 weight 0.10000E+01 volume 0.84900E+00 ppm1 4.508 ppm2 9.081
ASSI (
(segid " " and resid "29 " and name "HA ")
)(
(segid " " and resid "40 " and name "HN ")
)
5.000 5.000 0.000 peak 3469 weight 0.10000E+01 volume 0.41800E+00 ppm1 4.509 ppm2 9.353
ASSI (
(segid " " and resid "46 " and name "HA ")
)(
(segid " " and resid "48 " and name "HD23")
OR
(segid " " and resid "48 " and name "HD22")
OR
(segid " " and resid "48 " and name "HD21")
OR
(segid " " and resid "25 " and name "HD13")
OR
(segid " " and resid "25 " and name "HD11")
)
5.000 5.000 0.000 peak 2795 weight 0.10000E+01 volume 0.64600E+00 ppm1 4.401 ppm2 0.700
ASSI (
(segid " " and resid "46 " and name "HA ")
)(
(segid " " and resid "47 " and name "HN ")
)
5.000 5.000 0.000 peak 3465 weight 0.10000E+01 volume 0.78800E+00 ppm1 4.394 ppm2 7.069
ASSI (
(segid " " and resid "46 " and name "HA ")
)(
(segid " " and resid "45 " and name "HN ")
)
6.000 6.000 0.000 peak 3464 weight 0.10000E+01 volume 0.26700E+00 ppm1 4.394 ppm2 7.406
ASSI (
(segid " " and resid "46 " and name "HA ")
)(
(segid " " and resid "46 " and name "HN ")
)
3.300 3.300 0.000 peak 3466 weight 0.10000E+01 volume 0.25630E+01 ppm1 4.399 ppm2 8.398
ASSI (
(segid " " and resid "46 " and name "HA ")
)(
(segid " " and resid "43 " and name "HN ")
)
6.000 6.000 0.000 peak 2816 weight 0.10000E+01 volume 0.24700E+00 ppm1 4.401 ppm2 8.945
ASSI (
(segid " " and resid "54 " and name "HA ")
)(
(segid " " and resid "54 " and name "HE2 ")
OR
(segid " " and resid "54 " and name "HE1 ")
)
6.000 6.000 0.000 peak 3766 weight 0.10000E+01 volume 0.70000E-01 ppm1 3.978 ppm2 2.946
ASSI (
(segid " " and resid "37 " and name "HA ")
)(
(segid " " and resid "38 " and name "HB3 ")
OR
(segid " " and resid "38 " and name "HB2 ")
OR
(segid " " and resid "38 " and name "HB1 ")
OR
(segid " " and resid "36 " and name "HB2 ")
)
5.000 5.000 0.000 peak 7354 weight 0.10000E+01 volume 0.46500E+00 ppm1 4.180 ppm2 1.367
ASSI (
(segid " " and resid "37 " and name "HA ")
)(
(segid " " and resid "37 " and name "HG2 ")
OR
(segid " " and resid "37 " and name "HG1 ")
)
5.000 5.000 0.000 peak 2977 weight 0.10000E+01 volume 0.69200E+00 ppm1 4.178 ppm2 1.537
ASSI (
(segid " " and resid "37 " and name "HA ")
)(
(segid " " and resid "38 " and name "HN ")
)
3.300 3.300 0.000 peak 2982 weight 0.10000E+01 volume 0.26670E+01 ppm1 4.179 ppm2 7.815
ASSI (
(segid " " and resid "37 " and name "HA ")
)(
(segid " " and resid "37 " and name "HN ")
)
5.000 5.000 0.000 peak 2983 weight 0.10000E+01 volume 0.78200E+00 ppm1 4.179 ppm2 8.302
ASSI (
(segid " " and resid "50 " and name "HA ")
)(
(segid " " and resid "41 " and name "HN ")
)
6.000 6.000 0.000 peak 3624 weight 0.10000E+01 volume 0.26300E+00 ppm1 5.113 ppm2 9.403
ASSI (
(segid " " and resid "54 " and name "HA ")
)(
(segid " " and resid "54 " and name "HN ")
)
5.000 5.000 0.000 peak 3770 weight 0.10000E+01 volume 0.10540E+01 ppm1 3.986 ppm2 8.202
ASSI (
(segid " " and resid "60 " and name "HA ")
)(
(segid " " and resid "63 " and name "HB2 ")
OR
(segid " " and resid "63 " and name "HB1 ")
)
3.300 3.300 0.000 peak 4076 weight 0.10000E+01 volume 0.17370E+01 ppm1 4.306 ppm2 2.138
ASSI (
(segid " " and resid "60 " and name "HA ")
)(
(segid " " and resid "63 " and name "HG2 ")
)
6.000 6.000 0.000 peak 4555 weight 0.10000E+01 volume 0.21400E+00 ppm1 4.300 ppm2 2.310
ASSI (
(segid " " and resid "60 " and name "HA ")
)(
(segid " " and resid "63 " and name "HN ")
)
5.000 5.000 0.000 peak 4077 weight 0.10000E+01 volume 0.54400E+00 ppm1 4.305 ppm2 7.711
ASSI (
(segid " " and resid "60 " and name "HA ")
)(
(segid " " and resid "64 " and name "HN ")
OR
(segid " " and resid "61 " and name "HN ")
)
5.000 5.000 0.000 peak 4078 weight 0.10000E+01 volume 0.43200E+00 ppm1 4.303 ppm2 8.082
ASSI (
(segid " " and resid "60 " and name "HA ")
)(
(segid " " and resid "60 " and name "HN ")
)
5.000 5.000 0.000 peak 4079 weight 0.10000E+01 volume 0.13300E+01 ppm1 4.304 ppm2 8.688
ASSI (
(segid " " and resid "54 " and name "HA ")
)(
(segid " " and resid "55 " and name "HN ")
)
5.000 5.000 0.000 peak 3769 weight 0.10000E+01 volume 0.49700E+00 ppm1 3.983 ppm2 7.567
ASSI (
(segid " " and resid "50 " and name "HA ")
)(
(segid " " and resid "40 " and name "HG23")
OR
(segid " " and resid "40 " and name "HG22")
OR
(segid " " and resid "40 " and name "HG21")
OR
(segid " " and resid "10 " and name "HG12")
)
5.000 5.000 0.000 peak 3615 weight 0.10000E+01 volume 0.30300E+00 ppm1 5.113 ppm2 0.838
ASSI (
(segid " " and resid "50 " and name "HA ")
)(
(segid " " and resid "40 " and name "HA ")
)
5.000 5.000 0.000 peak 3682 weight 0.10000E+01 volume 0.64700E+00 ppm1 5.117 ppm2 4.909
ASSI (
(segid " " and resid "50 " and name "HA ")
)(
(segid " " and resid "39 " and name "HN ")
)
6.000 6.000 0.000 peak 3686 weight 0.10000E+01 volume 0.20200E+00 ppm1 5.112 ppm2 9.030
ASSI (
(segid " " and resid "50 " and name "HA ")
)(
(segid " " and resid "50 " and name "HN ")
)
5.000 5.000 0.000 peak 3623 weight 0.10000E+01 volume 0.50800E+00 ppm1 5.114 ppm2 9.224
ASSI (
(segid " " and resid "50 " and name "HA ")
)(
(segid " " and resid "51 " and name "HN ")
)
3.300 3.300 0.000 peak 3625 weight 0.10000E+01 volume 0.23260E+01 ppm1 5.113 ppm2 9.808
ASSI (
(segid " " and resid "66 " and name "HA ")
)(
(segid " " and resid "69 " and name "HN ")
OR
(segid " " and resid "68 " and name "HN ")
OR
(segid " " and resid "67 " and name "HN ")
)
5.000 5.000 0.000 peak 3211 weight 0.10000E+01 volume 0.11980E+01 ppm1 4.527 ppm2 7.909
ASSI (
(segid " " and resid "66 " and name "HA ")
)(
(segid " " and resid "66 " and name "HN ")
)
5.000 5.000 0.000 peak 4506 weight 0.10000E+01 volume 0.11470E+01 ppm1 4.525 ppm2 8.905
ASSI (
(segid " " and resid "19 " and name "HA ")
)(
(segid " " and resid "20 " and name "HG2 ")
)
5.000 5.000 0.000 peak 3808 weight 0.10000E+01 volume 0.90200E+00 ppm1 4.141 ppm2 1.807
ASSI (
(segid " " and resid "19 " and name "HA ")
)(
(segid " " and resid "20 " and name "HG1 ")
)
5.000 5.000 0.000 peak 3801 weight 0.10000E+01 volume 0.55700E+00 ppm1 4.143 ppm2 1.987
ASSI (
(segid " " and resid "68 " and name "HA ")
OR
(segid " " and resid "19 " and name "HA ")
)(
(segid " " and resid "72 " and name "HD13")
OR
(segid " " and resid "72 " and name "HD12")
OR
(segid " " and resid "23 " and name "HD13")
OR
(segid " " and resid "23 " and name "HD12")
OR
(segid " " and resid "23 " and name "HD11")
)
5.000 5.000 0.000 peak 2176 weight 0.10000E+01 volume 0.40300E+00 ppm1 4.138 ppm2 0.876
ASSI (
(segid " " and resid "19 " and name "HA ")
)(
(segid " " and resid "19 " and name "HN ")
)
5.000 5.000 0.000 peak 2183 weight 0.10000E+01 volume 0.47800E+00 ppm1 4.142 ppm2 5.309
ASSI (
(segid " " and resid "68 " and name "HA ")
)(
(segid " " and resid "71 " and name "HB3 ")
OR
(segid " " and resid "71 " and name "HB2 ")
OR
(segid " " and resid "71 " and name "HB1 ")
)
5.000 5.000 0.000 peak 3120 weight 0.10000E+01 volume 0.11360E+01 ppm1 4.087 ppm2 1.425
ASSI (
(segid " " and resid "68 " and name "HA ")
)(
(segid " " and resid "69 " and name "HN ")
OR
(segid " " and resid "68 " and name "HN ")
)
3.300 3.300 0.000 peak 4370 weight 0.10000E+01 volume 0.22320E+01 ppm1 4.089 ppm2 7.909
ASSI (
(segid " " and resid "39 " and name "HA ")
)(
(segid " " and resid "30 " and name "HN ")
)
5.000 5.000 0.000 peak 4466 weight 0.10000E+01 volume 0.62100E+00 ppm1 4.488 ppm2 8.686
ASSI (
(segid " " and resid "39 " and name "HA ")
)(
(segid " " and resid "39 " and name "HN ")
)
6.000 6.000 0.000 peak 4467 weight 0.10000E+01 volume 0.29700E+00 ppm1 4.484 ppm2 9.035
ASSI (
(segid " " and resid "39 " and name "HA ")
)(
(segid " " and resid "40 " and name "HN ")
)
3.300 3.300 0.000 peak 4468 weight 0.10000E+01 volume 0.16790E+01 ppm1 4.484 ppm2 9.343
ASSI (
(segid " " and resid "18 " and name "HA ")
)(
(segid " " and resid "18 " and name "HB2 ")
)
3.300 3.300 0.000 peak 2084 weight 0.10000E+01 volume 0.15190E+01 ppm1 0.675 ppm2 0.431
ASSI (
(segid " " and resid "18 " and name "HA ")
)(
(segid " " and resid "18 " and name "HD2 ")
OR
(segid " " and resid "18 " and name "HD1 ")
)
5.000 5.000 0.000 peak 6838 weight 0.10000E+01 volume 0.31100E+00 ppm1 0.676 ppm2 1.308
ASSI (
(segid " " and resid "18 " and name "HA ")
)(
(segid " " and resid "19 " and name "HG11")
OR
(segid " " and resid "16 " and name "HG23")
OR
(segid " " and resid "16 " and name "HG21")
)
6.000 6.000 0.000 peak 2087 weight 0.10000E+01 volume 0.16600E+00 ppm1 0.673 ppm2 1.443
ASSI (
(segid " " and resid "18 " and name "HA ")
)(
(segid " " and resid "17 " and name "HB2 ")
OR
(segid " " and resid "17 " and name "HB1 ")
)
6.000 6.000 0.000 peak 2088 weight 0.10000E+01 volume 0.77000E-01 ppm1 0.675 ppm2 3.815
ASSI (
(segid " " and resid "18 " and name "HA ")
)(
(segid " " and resid "19 " and name "HA ")
)
6.000 6.000 0.000 peak 2089 weight 0.10000E+01 volume 0.11200E+00 ppm1 0.677 ppm2 4.148
ASSI (
(segid " " and resid "18 " and name "HA ")
)(
(segid " " and resid "19 " and name "HN ")
)
3.300 3.300 0.000 peak 2091 weight 0.10000E+01 volume 0.17820E+01 ppm1 0.677 ppm2 5.313
ASSI (
(segid " " and resid "18 " and name "HA ")
)(
(segid " " and resid "57 " and name "HZ2 ")
OR
(segid " " and resid "57 " and name "HE3 ")
)
5.000 5.000 0.000 peak 2094 weight 0.10000E+01 volume 0.35900E+00 ppm1 0.675 ppm2 7.332
ASSI (
(segid " " and resid "18 " and name "HA ")
)(
(segid " " and resid "57 " and name "HH2 ")
)
6.000 6.000 0.000 peak 2092 weight 0.10000E+01 volume 0.18400E+00 ppm1 0.675 ppm2 6.571
ASSI (
(segid " " and resid "18 " and name "HA ")
)(
(segid " " and resid "57 " and name "HZ3 ")
)
6.000 6.000 0.000 peak 2093 weight 0.10000E+01 volume 0.18500E+00 ppm1 0.675 ppm2 6.669
ASSI (
(segid " " and resid "18 " and name "HA ")
)(
(segid " " and resid "18 " and name "HN ")
)
5.000 5.000 0.000 peak 2095 weight 0.10000E+01 volume 0.60600E+00 ppm1 0.675 ppm2 7.502
ASSI (
(segid " " and resid "18 " and name "HA ")
)(
(segid " " and resid "17 " and name "HA ")
)
6.000 6.000 0.000 peak 2090 weight 0.10000E+01 volume 0.14300E+00 ppm1 0.675 ppm2 4.551
ASSI (
(segid " " and resid "65 " and name "HA ")
)(
(segid " " and resid "66 " and name "HN ")
)
5.000 5.000 0.000 peak 4270 weight 0.10000E+01 volume 0.36300E+00 ppm1 4.032 ppm2 8.916
ASSI (
(segid " " and resid "65 " and name "HA ")
)(
(segid " " and resid "65 " and name "HN ")
)
5.000 5.000 0.000 peak 4269 weight 0.10000E+01 volume 0.83200E+00 ppm1 4.029 ppm2 8.527
ASSI (
(segid " " and resid "17 " and name "HA ")
)(
(segid " " and resid "18 " and name "HN ")
)
2.700 2.700 0.000 peak 2026 weight 0.10000E+01 volume 0.34230E+01 ppm1 4.544 ppm2 7.503
ASSI (
(segid " " and resid "17 " and name "HA ")
)(
(segid " " and resid "17 " and name "HN ")
)
5.000 5.000 0.000 peak 4443 weight 0.10000E+01 volume 0.94400E+00 ppm1 4.545 ppm2 7.789
ASSI (
(segid " " and resid "67 " and name "HA ")
)(
(segid " " and resid "70 " and name "HB3 ")
OR
(segid " " and resid "70 " and name "HB2 ")
OR
(segid " " and resid "70 " and name "HB1 ")
)
5.000 5.000 0.000 peak 4350 weight 0.10000E+01 volume 0.11620E+01 ppm1 4.112 ppm2 1.431
ASSI (
(segid " " and resid "67 " and name "HA ")
)(
(segid " " and resid "68 " and name "HN ")
OR
(segid " " and resid "67 " and name "HN ")
)
3.300 3.300 0.000 peak 4357 weight 0.10000E+01 volume 0.24800E+01 ppm1 4.114 ppm2 7.913
ASSI (
(segid " " and resid "40 " and name "HA ")
)(
(segid " " and resid "41 " and name "HG ")
OR
(segid " " and resid "39 " and name "HB ")
)
6.000 6.000 0.000 peak 4472 weight 0.10000E+01 volume 0.26200E+00 ppm1 4.915 ppm2 1.673
ASSI (
(segid " " and resid "40 " and name "HA ")
)(
(segid " " and resid "41 " and name "HB2 ")
)
6.000 6.000 0.000 peak 7446 weight 0.10000E+01 volume 0.19500E+00 ppm1 4.915 ppm2 1.834
ASSI (
(segid " " and resid "40 " and name "HA ")
)(
(segid " " and resid "41 " and name "HN ")
)
3.300 3.300 0.000 peak 4474 weight 0.10000E+01 volume 0.21590E+01 ppm1 4.915 ppm2 9.413
ASSI (
(segid " " and resid "40 " and name "HA ")
)(
(segid " " and resid "51 " and name "HN ")
)
6.000 6.000 0.000 peak 4475 weight 0.10000E+01 volume 0.22200E+00 ppm1 4.914 ppm2 9.795
ASSI (
(segid " " and resid "44 " and name "HA ")
)(
(segid " " and resid "25 " and name "HG12")
)
5.000 5.000 0.000 peak 3387 weight 0.10000E+01 volume 0.47600E+00 ppm1 3.774 ppm2 0.619
ASSI (
(segid " " and resid "44 " and name "HA ")
)(
(segid " " and resid "25 " and name "HD13")
OR
(segid " " and resid "25 " and name "HD11")
OR
(segid " " and resid "25 " and name "HG23")
OR
(segid " " and resid "25 " and name "HG22")
OR
(segid " " and resid "25 " and name "HG21")
)
2.700 2.700 0.000 peak 3388 weight 0.10000E+01 volume 0.34450E+01 ppm1 3.774 ppm2 0.718
ASSI (
(segid " " and resid "44 " and name "HA ")
)(
(segid " " and resid "45 " and name "HA ")
)
6.000 6.000 0.000 peak 2822 weight 0.10000E+01 volume 0.15800E+00 ppm1 3.773 ppm2 4.262
ASSI (
(segid " " and resid "44 " and name "HA ")
)(
(segid " " and resid "25 " and name "HA ")
OR
(segid " " and resid "24 " and name "HA ")
)
6.000 6.000 0.000 peak 3399 weight 0.10000E+01 volume 0.10900E+00 ppm1 3.775 ppm2 4.687
ASSI (
(segid " " and resid "44 " and name "HA ")
)(
(segid " " and resid "43 " and name "HB ")
)
6.000 6.000 0.000 peak 3400 weight 0.10000E+01 volume 0.10700E+00 ppm1 3.774 ppm2 4.874
ASSI (
(segid " " and resid "44 " and name "HA ")
)(
(segid " " and resid "43 " and name "HA ")
)
6.000 6.000 0.000 peak 3401 weight 0.10000E+01 volume 0.18500E+00 ppm1 3.776 ppm2 5.459
ASSI (
(segid " " and resid "44 " and name "HA ")
)(
(segid " " and resid "45 " and name "HN ")
)
5.000 5.000 0.000 peak 3402 weight 0.10000E+01 volume 0.33000E+00 ppm1 3.775 ppm2 7.403
ASSI (
(segid " " and resid "44 " and name "HA ")
)(
(segid " " and resid "46 " and name "HN ")
)
6.000 6.000 0.000 peak 3403 weight 0.10000E+01 volume 0.25700E+00 ppm1 3.775 ppm2 8.397
ASSI (
(segid " " and resid "44 " and name "HA ")
)(
(segid " " and resid "44 " and name "HN ")
)
5.000 5.000 0.000 peak 3404 weight 0.10000E+01 volume 0.84600E+00 ppm1 3.775 ppm2 8.652
ASSI (
(segid " " and resid "56 " and name "HA ")
)(
(segid " " and resid "59 " and name "HD2 ")
OR
(segid " " and resid "59 " and name "HG1 ")
)
5.000 5.000 0.000 peak 3858 weight 0.10000E+01 volume 0.94100E+00 ppm1 3.604 ppm2 1.403
ASSI (
(segid " " and resid "56 " and name "HA ")
)(
(segid " " and resid "59 " and name "HB2 ")
)
5.000 5.000 0.000 peak 3860 weight 0.10000E+01 volume 0.96400E+00 ppm1 3.602 ppm2 1.720
ASSI (
(segid " " and resid "56 " and name "HA ")
)(
(segid " " and resid "59 " and name "HB1 ")
)
5.000 5.000 0.000 peak 3861 weight 0.10000E+01 volume 0.99800E+00 ppm1 3.602 ppm2 1.800
ASSI (
(segid " " and resid "56 " and name "HA ")
)(
(segid " " and resid "55 " and name "HA ")
)
5.000 5.000 0.000 peak 3869 weight 0.10000E+01 volume 0.33000E+00 ppm1 3.603 ppm2 4.150
ASSI (
(segid " " and resid "56 " and name "HA ")
)(
(segid " " and resid "58 " and name "HN ")
)
6.000 6.000 0.000 peak 3870 weight 0.10000E+01 volume 0.16500E+00 ppm1 3.605 ppm2 6.175
ASSI (
(segid " " and resid "56 " and name "HA ")
)(
(segid " " and resid "56 " and name "HE22")
)
6.000 6.000 0.000 peak 3871 weight 0.10000E+01 volume 0.19000E+00 ppm1 3.605 ppm2 6.939
ASSI (
(segid " " and resid "56 " and name "HA ")
)(
(segid " " and resid "59 " and name "HN ")
)
5.000 5.000 0.000 peak 3872 weight 0.10000E+01 volume 0.45600E+00 ppm1 3.604 ppm2 7.296
ASSI (
(segid " " and resid "56 " and name "HA ")
)(
(segid " " and resid "56 " and name "HE21")
)
6.000 6.000 0.000 peak 3873 weight 0.10000E+01 volume 0.24300E+00 ppm1 3.604 ppm2 7.918
ASSI (
(segid " " and resid "56 " and name "HA ")
)(
(segid " " and resid "60 " and name "HN ")
)
6.000 6.000 0.000 peak 3874 weight 0.10000E+01 volume 0.20300E+00 ppm1 3.602 ppm2 8.679
ASSI (
(segid " " and resid "56 " and name "HA ")
)(
(segid " " and resid "56 " and name "HN ")
)
5.000 5.000 0.000 peak 3875 weight 0.10000E+01 volume 0.10410E+01 ppm1 3.604 ppm2 9.016
ASSI (
(segid " " and resid "63 " and name "HA ")
)(
(segid " " and resid "64 " and name "HB1 ")
OR
(segid " " and resid "62 " and name "HA ")
)
6.000 6.000 0.000 peak 4187 weight 0.10000E+01 volume 0.18800E+00 ppm1 4.054 ppm2 3.351
ASSI (
(segid " " and resid "63 " and name "HA ")
)(
(segid " " and resid "63 " and name "HN ")
)
5.000 5.000 0.000 peak 4190 weight 0.10000E+01 volume 0.12750E+01 ppm1 4.057 ppm2 7.712
ASSI (
(segid " " and resid "63 " and name "HA ")
)(
(segid " " and resid "64 " and name "HN ")
)
5.000 5.000 0.000 peak 4192 weight 0.10000E+01 volume 0.40200E+00 ppm1 4.057 ppm2 8.125
ASSI (
(segid " " and resid "63 " and name "HA ")
)(
(segid " " and resid "66 " and name "HN ")
)
5.000 5.000 0.000 peak 4193 weight 0.10000E+01 volume 0.51400E+00 ppm1 4.059 ppm2 8.912
ASSI (
(segid " " and resid "13 " and name "HA ")
)(
(segid " " and resid "36 " and name "HD2 ")
OR
(segid " " and resid "36 " and name "HD1 ")
)
5.000 5.000 0.000 peak 1733 weight 0.10000E+01 volume 0.42100E+00 ppm1 4.371 ppm2 1.609
ASSI (
(segid " " and resid "13 " and name "HA ")
)(
(segid " " and resid "36 " and name "HE2 ")
OR
(segid " " and resid "36 " and name "HE1 ")
OR
(segid " " and resid "12 " and name "HB2 ")
)
5.000 5.000 0.000 peak 2912 weight 0.10000E+01 volume 0.36300E+00 ppm1 4.370 ppm2 2.997
ASSI (
(segid " " and resid "13 " and name "HA ")
)(
(segid " " and resid "13 " and name "HN ")
)
6.000 6.000 0.000 peak 1932 weight 0.10000E+01 volume 0.13100E+00 ppm1 4.373 ppm2 9.335
ASSI (
(segid " " and resid "33 " and name "HA ")
)(
(segid " " and resid "34 " and name "HN ")
)
5.000 5.000 0.000 peak 2864 weight 0.10000E+01 volume 0.65300E+00 ppm1 4.348 ppm2 7.640
ASSI (
(segid " " and resid "33 " and name "HA ")
OR
(segid " " and resid "13 " and name "HA ")
)(
(segid " " and resid "33 " and name "HN ")
OR
(segid " " and resid "14 " and name "HN ")
)
3.300 3.300 0.000 peak 2865 weight 0.10000E+01 volume 0.15860E+01 ppm1 4.350 ppm2 8.058
ASSI (
(segid " " and resid "33 " and name "HA ")
OR
(segid " " and resid "13 " and name "HA ")
)(
(segid " " and resid "36 " and name "HG2 ")
OR
(segid " " and resid "32 " and name "HB3 ")
OR
(segid " " and resid "32 " and name "HB1 ")
)
5.000 5.000 0.000 peak 1929 weight 0.10000E+01 volume 0.62300E+00 ppm1 4.360 ppm2 1.418
ASSI (
(segid " " and resid "33 " and name "HA ")
OR
(segid " " and resid "13 " and name "HA ")
)(
(segid " " and resid "35 " and name "HN ")
)
6.000 6.000 0.000 peak 2866 weight 0.10000E+01 volume 0.12100E+00 ppm1 4.348 ppm2 8.329
ASSI (
(segid " " and resid "57 " and name "HA ")
)(
(segid " " and resid "57 " and name "HD1 ")
)
6.000 6.000 0.000 peak 4496 weight 0.10000E+01 volume 0.27100E+00 ppm1 4.450 ppm2 7.628
ASSI (
(segid " " and resid "57 " and name "HA ")
)(
(segid " " and resid "60 " and name "HN ")
)
6.000 6.000 0.000 peak 4498 weight 0.10000E+01 volume 0.21600E+00 ppm1 4.447 ppm2 8.689
ASSI (
(segid " " and resid "57 " and name "HA ")
)(
(segid " " and resid "57 " and name "HN ")
)
5.000 5.000 0.000 peak 4499 weight 0.10000E+01 volume 0.69400E+00 ppm1 4.447 ppm2 8.954
ASSI (
(segid " " and resid "64 " and name "HA ")
)(
(segid " " and resid "67 " and name "HN ")
)
6.000 6.000 0.000 peak 4234 weight 0.10000E+01 volume 0.14500E+00 ppm1 4.195 ppm2 7.929
ASSI (
(segid " " and resid "64 " and name "HA ")
)(
(segid " " and resid "64 " and name "HN ")
)
6.000 6.000 0.000 peak 4235 weight 0.10000E+01 volume 0.21200E+00 ppm1 4.195 ppm2 8.134
ASSI (
(segid " " and resid "64 " and name "HA ")
)(
(segid " " and resid "66 " and name "HN ")
)
6.000 6.000 0.000 peak 4237 weight 0.10000E+01 volume 0.90000E-02 ppm1 4.194 ppm2 8.905
ASSI (
(segid " " and resid "64 " and name "HA ")
)(
(segid " " and resid "65 " and name "HN ")
)
6.000 6.000 0.000 peak 4236 weight 0.10000E+01 volume 0.35000E-01 ppm1 4.196 ppm2 8.528
ASSI (
(segid " " and resid "62 " and name "HA ")
)(
(segid " " and resid "65 " and name "HD23")
OR
(segid " " and resid "65 " and name "HD21")
OR
(segid " " and resid "41 " and name "HD23")
OR
(segid " " and resid "41 " and name "HD22")
OR
(segid " " and resid "41 " and name "HD21")
)
6.000 6.000 0.000 peak 4123 weight 0.10000E+01 volume 0.19300E+00 ppm1 3.360 ppm2 0.727
ASSI (
(segid " " and resid "62 " and name "HA ")
)(
(segid " " and resid "65 " and name "HB1 ")
OR
(segid " " and resid "62 " and name "HE3 ")
OR
(segid " " and resid "62 " and name "HE1 ")
)
5.000 5.000 0.000 peak 4126 weight 0.10000E+01 volume 0.40300E+00 ppm1 3.357 ppm2 1.710
ASSI (
(segid " " and resid "62 " and name "HA ")
)(
(segid " " and resid "63 " and name "HA ")
OR
(segid " " and resid "61 " and name "HA ")
)
6.000 6.000 0.000 peak 4129 weight 0.10000E+01 volume 0.91000E-01 ppm1 3.358 ppm2 4.030
ASSI (
(segid " " and resid "62 " and name "HA ")
)(
(segid " " and resid "64 " and name "HA ")
)
6.000 6.000 0.000 peak 4130 weight 0.10000E+01 volume 0.58000E-01 ppm1 3.354 ppm2 4.200
ASSI (
(segid " " and resid "62 " and name "HA ")
)(
(segid " " and resid "63 " and name "HN ")
)
6.000 6.000 0.000 peak 4133 weight 0.10000E+01 volume 0.15300E+00 ppm1 3.358 ppm2 7.715
ASSI (
(segid " " and resid "62 " and name "HA ")
)(
(segid " " and resid "64 " and name "HN ")
)
6.000 6.000 0.000 peak 4134 weight 0.10000E+01 volume 0.88000E-01 ppm1 3.360 ppm2 8.108
ASSI (
(segid " " and resid "62 " and name "HA ")
)(
(segid " " and resid "62 " and name "HN ")
)
5.000 5.000 0.000 peak 4135 weight 0.10000E+01 volume 0.36700E+00 ppm1 3.358 ppm2 8.252
ASSI (
(segid " " and resid "62 " and name "HA ")
)(
(segid " " and resid "65 " and name "HN ")
)
6.000 6.000 0.000 peak 4136 weight 0.10000E+01 volume 0.18700E+00 ppm1 3.360 ppm2 8.529
ASSI (
(segid " " and resid "62 " and name "HA ")
)(
(segid " " and resid "66 " and name "HN ")
)
6.000 6.000 0.000 peak 4137 weight 0.10000E+01 volume 0.87000E-01 ppm1 3.359 ppm2 8.905
ASSI (
(segid " " and resid "59 " and name "HA ")
)(
(segid " " and resid "62 " and name "HB1 ")
OR
(segid " " and resid "59 " and name "HD1 ")
)
5.000 5.000 0.000 peak 8086 weight 0.10000E+01 volume 0.73300E+00 ppm1 3.783 ppm2 1.514
ASSI (
(segid " " and resid "59 " and name "HA ")
)(
(segid " " and resid "59 " and name "HB2 ")
OR
(segid " " and resid "59 " and name "HB1 ")
)
2.700 2.700 0.000 peak 8089 weight 0.10000E+01 volume 0.37100E+01 ppm1 3.784 ppm2 1.752
ASSI (
(segid " " and resid "59 " and name "HA ")
)(
(segid " " and resid "58 " and name "HN ")
)
6.000 6.000 0.000 peak 3996 weight 0.10000E+01 volume 0.10400E+00 ppm1 3.785 ppm2 6.172
ASSI (
(segid " " and resid "59 " and name "HA ")
)(
(segid " " and resid "59 " and name "HN ")
)
5.000 5.000 0.000 peak 3997 weight 0.10000E+01 volume 0.86800E+00 ppm1 3.784 ppm2 7.295
ASSI (
(segid " " and resid "59 " and name "HA ")
)(
(segid " " and resid "63 " and name "HN ")
)
6.000 6.000 0.000 peak 3998 weight 0.10000E+01 volume 0.14300E+00 ppm1 3.788 ppm2 7.712
ASSI (
(segid " " and resid "43 " and name "HA ")
)(
(segid " " and resid "47 " and name "HB2 ")
OR
(segid " " and resid "44 " and name "HG2 ")
OR
(segid " " and resid "44 " and name "HG1 ")
)
6.000 6.000 0.000 peak 2501 weight 0.10000E+01 volume 0.28900E+00 ppm1 5.442 ppm2 1.595
ASSI (
(segid " " and resid "59 " and name "HA ")
)(
(segid " " and resid "62 " and name "HA ")
)
6.000 6.000 0.000 peak 3994 weight 0.10000E+01 volume 0.81000E-01 ppm1 3.783 ppm2 3.379
ASSI (
(segid " " and resid "59 " and name "HA ")
)(
(segid " " and resid "61 " and name "HN ")
)
6.000 6.000 0.000 peak 3999 weight 0.10000E+01 volume 0.10000E+00 ppm1 3.781 ppm2 8.073
ASSI (
(segid " " and resid "59 " and name "HA ")
)(
(segid " " and resid "60 " and name "HN ")
)
5.000 5.000 0.000 peak 4001 weight 0.10000E+01 volume 0.37100E+00 ppm1 3.785 ppm2 8.686
ASSI (
(segid " " and resid "43 " and name "HA ")
)(
(segid " " and resid "24 " and name "HA ")
)
5.000 5.000 0.000 peak 3345 weight 0.10000E+01 volume 0.13490E+01 ppm1 5.445 ppm2 4.691
ASSI (
(segid " " and resid "59 " and name "HA ")
)(
(segid " " and resid "41 " and name "HD22")
OR
(segid " " and resid "41 " and name "HD21")
OR
(segid " " and resid "39 " and name "HG23")
OR
(segid " " and resid "39 " and name "HG22")
OR
(segid " " and resid "39 " and name "HG21")
)
6.000 6.000 0.000 peak 8078 weight 0.10000E+01 volume 0.11100E+00 ppm1 3.787 ppm2 0.731
ASSI (
(segid " " and resid "59 " and name "HA ")
)(
(segid " " and resid "62 " and name "HN ")
)
5.000 5.000 0.000 peak 4000 weight 0.10000E+01 volume 0.33600E+00 ppm1 3.785 ppm2 8.254
ASSI (
(segid " " and resid "43 " and name "HA ")
)(
(segid " " and resid "26 " and name "HN ")
OR
(segid " " and resid "24 " and name "HN ")
)
5.000 5.000 0.000 peak 3351 weight 0.10000E+01 volume 0.31100E+00 ppm1 5.445 ppm2 7.689
ASSI (
(segid " " and resid "43 " and name "HA ")
)(
(segid " " and resid "25 " and name "HN ")
)
5.000 5.000 0.000 peak 3353 weight 0.10000E+01 volume 0.61500E+00 ppm1 5.445 ppm2 8.818
ASSI (
(segid " " and resid "43 " and name "HA ")
)(
(segid " " and resid "43 " and name "HN ")
)
5.000 5.000 0.000 peak 3352 weight 0.10000E+01 volume 0.47900E+00 ppm1 5.445 ppm2 8.953
ASSI (
(segid " " and resid "43 " and name "HA ")
)(
(segid " " and resid "47 " and name "HN ")
)
6.000 6.000 0.000 peak 3350 weight 0.10000E+01 volume 0.64000E-01 ppm1 5.446 ppm2 7.080
ASSI (
(segid " " and resid "43 " and name "HA ")
)(
(segid " " and resid "44 " and name "HN ")
)
5.000 5.000 0.000 peak 3354 weight 0.10000E+01 volume 0.11450E+01 ppm1 5.445 ppm2 8.651
ASSI (
(segid " " and resid "43 " and name "HA ")
)(
(segid " " and resid "45 " and name "HN ")
)
6.000 6.000 0.000 peak 3349 weight 0.10000E+01 volume 0.13400E+00 ppm1 5.441 ppm2 7.410
ASSI (
(segid " " and resid "10 " and name "HA ")
)(
(segid " " and resid "11 " and name "HB ")
)
6.000 6.000 0.000 peak 1805 weight 0.10000E+01 volume 0.23400E+00 ppm1 4.223 ppm2 3.912
ASSI (
(segid " " and resid "10 " and name "HA ")
)(
(segid " " and resid "11 " and name "HA ")
OR
(segid " " and resid "9 " and name "HA ")
)
5.000 5.000 0.000 peak 1806 weight 0.10000E+01 volume 0.31200E+00 ppm1 4.215 ppm2 4.485
ASSI (
(segid " " and resid "10 " and name "HA ")
)(
(segid " " and resid "10 " and name "HN ")
)
5.000 5.000 0.000 peak 1807 weight 0.10000E+01 volume 0.60000E+00 ppm1 4.223 ppm2 7.686
ASSI (
(segid " " and resid "10 " and name "HA ")
)(
(segid " " and resid "11 " and name "HN ")
)
3.300 3.300 0.000 peak 1808 weight 0.10000E+01 volume 0.27940E+01 ppm1 4.222 ppm2 8.200
ASSI (
(segid " " and resid "25 " and name "HA ")
)(
(segid " " and resid "25 " and name "HG23")
OR
(segid " " and resid "25 " and name "HG22")
OR
(segid " " and resid "25 " and name "HG21")
)
5.000 5.000 0.000 peak 3504 weight 0.10000E+01 volume 0.12020E+01 ppm1 4.678 ppm2 0.744
ASSI (
(segid " " and resid "11 " and name "HA ")
)(
(segid " " and resid "34 " and name "HB2 ")
OR
(segid " " and resid "8 " and name "HB1 ")
)
5.000 5.000 0.000 peak 1877 weight 0.10000E+01 volume 0.61400E+00 ppm1 4.484 ppm2 2.975
ASSI (
(segid " " and resid "11 " and name "HA ")
)(
(segid " " and resid "35 " and name "HA1 ")
)
6.000 6.000 0.000 peak 3792 weight 0.10000E+01 volume 0.25600E+00 ppm1 4.485 ppm2 4.287
ASSI (
(segid " " and resid "11 " and name "HA ")
)(
(segid " " and resid "34 " and name "HA ")
OR
(segid " " and resid "12 " and name "HA ")
)
5.000 5.000 0.000 peak 2885 weight 0.10000E+01 volume 0.42400E+00 ppm1 4.485 ppm2 5.049
ASSI (
(segid " " and resid "11 " and name "HA ")
)(
(segid " " and resid "12 " and name "HN ")
)
3.300 3.300 0.000 peak 1881 weight 0.10000E+01 volume 0.27670E+01 ppm1 4.484 ppm2 8.198
ASSI (
(segid " " and resid "11 " and name "HA ")
)(
(segid " " and resid "35 " and name "HN ")
)
6.000 6.000 0.000 peak 2892 weight 0.10000E+01 volume 0.17100E+00 ppm1 4.485 ppm2 8.319
ASSI (
(segid " " and resid "6 " and name "HA ")
)(
(segid " " and resid "6 " and name "HN ")
)
3.300 3.300 0.000 peak 2869 weight 0.10000E+01 volume 0.16100E+01 ppm1 4.265 ppm2 8.329
ASSI (
(segid " " and resid "6 " and name "HA ")
)(
(segid " " and resid "7 " and name "HN ")
)
3.300 3.300 0.000 peak 1731 weight 0.10000E+01 volume 0.27520E+01 ppm1 4.260 ppm2 8.395
ASSI (
(segid " " and resid "73 " and name "HA ")
)(
(segid " " and resid "73 " and name "HN ")
)
5.000 5.000 0.000 peak 4416 weight 0.10000E+01 volume 0.80400E+00 ppm1 4.300 ppm2 7.869
ASSI (
(segid " " and resid "73 " and name "HA ")
)(
(segid " " and resid "74 " and name "HN ")
)
5.000 5.000 0.000 peak 4417 weight 0.10000E+01 volume 0.11950E+01 ppm1 4.298 ppm2 8.165
ASSI (
(segid " " and resid "5 " and name "HA ")
)(
(segid " " and resid "5 " and name "HG23")
OR
(segid " " and resid "5 " and name "HG22")
OR
(segid " " and resid "5 " and name "HG21")
OR
(segid " " and resid "5 " and name "HG13")
OR
(segid " " and resid "5 " and name "HG12")
)
5.000 5.000 0.000 peak 8884 weight 0.10000E+01 volume 0.93700E+00 ppm1 4.170 ppm2 0.884
ASSI (
(segid " " and resid "16 " and name "HA ")
)(
(segid " " and resid "17 " and name "HB2 ")
OR
(segid " " and resid "17 " and name "HB1 ")
)
5.000 5.000 0.000 peak 2024 weight 0.10000E+01 volume 0.33300E+00 ppm1 4.466 ppm2 3.826
ASSI (
(segid " " and resid "16 " and name "HA ")
)(
(segid " " and resid "17 " and name "HN ")
)
3.300 3.300 0.000 peak 2028 weight 0.10000E+01 volume 0.29380E+01 ppm1 4.470 ppm2 7.781
ASSI (
(segid " " and resid "5 " and name "HA ")
)(
(segid " " and resid "6 " and name "HN ")
)
2.700 2.700 0.000 peak 1712 weight 0.10000E+01 volume 0.32910E+01 ppm1 4.170 ppm2 8.331
ASSI (
(segid " " and resid "16 " and name "HA ")
)(
(segid " " and resid "16 " and name "HN ")
)
5.000 5.000 0.000 peak 2029 weight 0.10000E+01 volume 0.52700E+00 ppm1 4.471 ppm2 9.060
ASSI (
(segid " " and resid "5 " and name "HA ")
)(
(segid " " and resid "6 " and name "HG23")
OR
(segid " " and resid "6 " and name "HG22")
OR
(segid " " and resid "6 " and name "HG21")
)
6.000 6.000 0.000 peak 1709 weight 0.10000E+01 volume 0.14700E+00 ppm1 4.172 ppm2 1.129
ASSI (
(segid " " and resid "5 " and name "HA ")
)(
(segid " " and resid "5 " and name "HN ")
)
5.000 5.000 0.000 peak 1711 weight 0.10000E+01 volume 0.38700E+00 ppm1 4.169 ppm2 8.148
ASSI (
(segid " " and resid "33 " and name "HB1 ")
)(
(segid " " and resid "34 " and name "HN ")
)
6.000 6.000 0.000 peak 2877 weight 0.10000E+01 volume 0.17400E+00 ppm1 3.982 ppm2 7.639
ASSI (
(segid " " and resid "33 " and name "HB2 ")
)(
(segid " " and resid "34 " and name "HN ")
)
6.000 6.000 0.000 peak 2888 weight 0.10000E+01 volume 0.21400E+00 ppm1 3.899 ppm2 7.639
ASSI (
(segid " " and resid "33 " and name "HB2 ")
)(
(segid " " and resid "33 " and name "HN ")
)
5.000 5.000 0.000 peak 2889 weight 0.10000E+01 volume 0.73200E+00 ppm1 3.899 ppm2 8.059
ASSI (
(segid " " and resid "33 " and name "HB1 ")
)(
(segid " " and resid "33 " and name "HN ")
)
5.000 5.000 0.000 peak 2878 weight 0.10000E+01 volume 0.69200E+00 ppm1 3.981 ppm2 8.056
ASSI (
(segid " " and resid "33 " and name "HB2 ")
)(
(segid " " and resid "32 " and name "HB3 ")
OR
(segid " " and resid "32 " and name "HB2 ")
OR
(segid " " and resid "32 " and name "HB1 ")
)
6.000 6.000 0.000 peak 2879 weight 0.10000E+01 volume 0.16500E+00 ppm1 3.899 ppm2 1.421
ASSI (
(segid " " and resid "33 " and name "HB2 ")
)(
(segid " " and resid "34 " and name "HA ")
)
6.000 6.000 0.000 peak 2887 weight 0.10000E+01 volume 0.10500E+00 ppm1 3.899 ppm2 5.026
ASSI (
(segid " " and resid "33 " and name "HB1 ")
)(
(segid " " and resid "34 " and name "HA ")
)
6.000 6.000 0.000 peak 2876 weight 0.10000E+01 volume 0.12000E+00 ppm1 3.979 ppm2 5.016
ASSI (
(segid " " and resid "20 " and name "HA ")
)(
(segid " " and resid "21 " and name "HA ")
)
5.000 5.000 0.000 peak 2273 weight 0.10000E+01 volume 0.32000E+00 ppm1 4.117 ppm2 3.660
ASSI (
(segid " " and resid "20 " and name "HA ")
)(
(segid " " and resid "21 " and name "HN ")
)
2.700 2.700 0.000 peak 2276 weight 0.10000E+01 volume 0.36800E+01 ppm1 4.121 ppm2 8.045
ASSI (
(segid " " and resid "20 " and name "HA ")
)(
(segid " " and resid "23 " and name "HN ")
)
5.000 5.000 0.000 peak 2277 weight 0.10000E+01 volume 0.30500E+00 ppm1 4.121 ppm2 8.441
ASSI (
(segid " " and resid "20 " and name "HA ")
)(
(segid " " and resid "21 " and name "HG23")
OR
(segid " " and resid "21 " and name "HG22")
OR
(segid " " and resid "21 " and name "HG21")
OR
(segid " " and resid "19 " and name "HG21")
)
5.000 5.000 0.000 peak 3554 weight 0.10000E+01 volume 0.34800E+00 ppm1 4.120 ppm2 0.734
ASSI (
(segid " " and resid "20 " and name "HA ")
)(
(segid " " and resid "23 " and name "HD23")
OR
(segid " " and resid "23 " and name "HD22")
OR
(segid " " and resid "23 " and name "HD21")
OR
(segid " " and resid "21 " and name "HG13")
OR
(segid " " and resid "21 " and name "HG12")
OR
(segid " " and resid "21 " and name "HG11")
)
6.000 6.000 0.000 peak 3555 weight 0.10000E+01 volume 0.28200E+00 ppm1 4.118 ppm2 0.824
ASSI (
(segid " " and resid "53 " and name "HA ")
)(
(segid " " and resid "54 " and name "HN ")
)
5.000 5.000 0.000 peak 3711 weight 0.10000E+01 volume 0.40500E+00 ppm1 3.903 ppm2 8.205
ASSI (
(segid " " and resid "53 " and name "HA ")
)(
(segid " " and resid "39 " and name "HD13")
OR
(segid " " and resid "39 " and name "HD12")
OR
(segid " " and resid "39 " and name "HD11")
OR
(segid " " and resid "39 " and name "HG23")
OR
(segid " " and resid "39 " and name "HG21")
)
5.000 5.000 0.000 peak 3698 weight 0.10000E+01 volume 0.39900E+00 ppm1 3.906 ppm2 0.673
ASSI (
(segid " " and resid "53 " and name "HA ")
)(
(segid " " and resid "59 " and name "HG1 ")
)
6.000 6.000 0.000 peak 3015 weight 0.10000E+01 volume 0.20500E+00 ppm1 3.904 ppm2 1.391
ASSI (
(segid " " and resid "53 " and name "HA ")
)(
(segid " " and resid "58 " and name "HB ")
OR
(segid " " and resid "39 " and name "HB ")
)
5.000 5.000 0.000 peak 3701 weight 0.10000E+01 volume 0.10610E+01 ppm1 3.902 ppm2 1.708
ASSI (
(segid " " and resid "53 " and name "HA ")
)(
(segid " " and resid "58 " and name "HB ")
OR
(segid " " and resid "53 " and name "HG1 ")
)
3.300 3.300 0.000 peak 7862 weight 0.10000E+01 volume 0.15620E+01 ppm1 3.903 ppm2 1.752
ASSI (
(segid " " and resid "53 " and name "HA ")
)(
(segid " " and resid "58 " and name "HA ")
)
6.000 6.000 0.000 peak 3706 weight 0.10000E+01 volume 0.13600E+00 ppm1 3.905 ppm2 2.565
ASSI (
(segid " " and resid "53 " and name "HA ")
)(
(segid " " and resid "52 " and name "HA ")
)
6.000 6.000 0.000 peak 3048 weight 0.10000E+01 volume 0.98000E-01 ppm1 3.902 ppm2 4.776
ASSI (
(segid " " and resid "53 " and name "HA ")
)(
(segid " " and resid "58 " and name "HN ")
)
6.000 6.000 0.000 peak 3708 weight 0.10000E+01 volume 0.12300E+00 ppm1 3.903 ppm2 6.168
ASSI (
(segid " " and resid "53 " and name "HA ")
)(
(segid " " and resid "59 " and name "HN ")
)
6.000 6.000 0.000 peak 3709 weight 0.10000E+01 volume 0.97000E-01 ppm1 3.903 ppm2 7.293
ASSI (
(segid " " and resid "53 " and name "HA ")
)(
(segid " " and resid "55 " and name "HN ")
)
6.000 6.000 0.000 peak 3710 weight 0.10000E+01 volume 0.21700E+00 ppm1 3.904 ppm2 7.553
ASSI (
(segid " " and resid "13 " and name "HB2 ")
OR
(segid " " and resid "13 " and name "HB1 ")
)(
(segid " " and resid "13 " and name "HN ")
)
6.000 6.000 0.000 peak 1944 weight 0.10000E+01 volume 0.94000E-01 ppm1 3.823 ppm2 9.300
ASSI (
(segid " " and resid "13 " and name "HB2 ")
OR
(segid " " and resid "13 " and name "HB1 ")
)(
(segid " " and resid "14 " and name "HN ")
)
5.000 5.000 0.000 peak 1942 weight 0.10000E+01 volume 0.45100E+00 ppm1 3.825 ppm2 8.095
ASSI (
(segid " " and resid "13 " and name "HB2 ")
OR
(segid " " and resid "13 " and name "HB1 ")
)(
(segid " " and resid "12 " and name "HN ")
OR
(segid " " and resid "11 " and name "HN ")
)
6.000 6.000 0.000 peak 3832 weight 0.10000E+01 volume 0.12800E+00 ppm1 3.827 ppm2 8.213
ASSI (
(segid " " and resid "17 " and name "HB2 ")
OR
(segid " " and resid "17 " and name "HB1 ")
OR
(segid " " and resid "13 " and name "HB2 ")
OR
(segid " " and resid "13 " and name "HB1 ")
)(
(segid " " and resid "19 " and name "HG11")
OR
(segid " " and resid "16 " and name "HG23")
OR
(segid " " and resid "16 " and name "HG22")
OR
(segid " " and resid "16 " and name "HG21")
OR
(segid " " and resid "14 " and name "HG2 ")
OR
(segid " " and resid "14 " and name "HG1 ")
)
5.000 5.000 0.000 peak 1936 weight 0.10000E+01 volume 0.36200E+00 ppm1 3.822 ppm2 1.418
ASSI (
(segid " " and resid "13 " and name "HB2 ")
OR
(segid " " and resid "13 " and name "HB1 ")
)(
(segid " " and resid "12 " and name "HA ")
)
6.000 6.000 0.000 peak 1941 weight 0.10000E+01 volume 0.14100E+00 ppm1 3.824 ppm2 5.059
ASSI (
(segid " " and resid "13 " and name "HB2 ")
OR
(segid " " and resid "13 " and name "HB1 ")
)(
(segid " " and resid "36 " and name "HE2 ")
OR
(segid " " and resid "36 " and name "HE1 ")
OR
(segid " " and resid "14 " and name "HE2 ")
OR
(segid " " and resid "14 " and name "HE1 ")
OR
(segid " " and resid "12 " and name "HB2 ")
)
6.000 6.000 0.000 peak 1939 weight 0.10000E+01 volume 0.12300E+00 ppm1 3.820 ppm2 3.002
ASSI (
(segid " " and resid "17 " and name "HB2 ")
OR
(segid " " and resid "17 " and name "HB1 ")
)(
(segid " " and resid "18 " and name "HG2 ")
)
6.000 6.000 0.000 peak 3824 weight 0.10000E+01 volume 0.13200E+00 ppm1 3.815 ppm2 0.197
ASSI (
(segid " " and resid "17 " and name "HB2 ")
OR
(segid " " and resid "17 " and name "HB1 ")
)(
(segid " " and resid "17 " and name "HN ")
)
5.000 5.000 0.000 peak 2082 weight 0.10000E+01 volume 0.13330E+01 ppm1 3.813 ppm2 7.787
ASSI (
(segid " " and resid "17 " and name "HB2 ")
OR
(segid " " and resid "17 " and name "HB1 ")
)(
(segid " " and resid "18 " and name "HN ")
)
3.300 3.300 0.000 peak 2081 weight 0.10000E+01 volume 0.22640E+01 ppm1 3.810 ppm2 7.500
ASSI (
(segid " " and resid "21 " and name "HA ")
)(
(segid " " and resid "21 " and name "HG23")
OR
(segid " " and resid "21 " and name "HG22")
OR
(segid " " and resid "21 " and name "HG21")
)
5.000 5.000 0.000 peak 7002 weight 0.10000E+01 volume 0.12440E+01 ppm1 3.673 ppm2 0.747
ASSI (
(segid " " and resid "21 " and name "HA ")
)(
(segid " " and resid "24 " and name "HB2 ")
)
5.000 5.000 0.000 peak 2358 weight 0.10000E+01 volume 0.47200E+00 ppm1 3.673 ppm2 1.292
ASSI (
(segid " " and resid "21 " and name "HA ")
)(
(segid " " and resid "23 " and name "HA ")
OR
(segid " " and resid "20 " and name "HA ")
)
5.000 5.000 0.000 peak 2362 weight 0.10000E+01 volume 0.36700E+00 ppm1 3.673 ppm2 4.139
ASSI (
(segid " " and resid "21 " and name "HA ")
)(
(segid " " and resid "24 " and name "HN ")
OR
(segid " " and resid "23 " and name "HN ")
)
5.000 5.000 0.000 peak 2366 weight 0.10000E+01 volume 0.74000E+00 ppm1 3.672 ppm2 7.710
ASSI (
(segid " " and resid "21 " and name "HA ")
)(
(segid " " and resid "21 " and name "HN ")
)
5.000 5.000 0.000 peak 2365 weight 0.10000E+01 volume 0.10410E+01 ppm1 3.672 ppm2 8.043
ASSI (
(segid " " and resid "21 " and name "HA ")
)(
(segid " " and resid "23 " and name "HN ")
)
5.000 5.000 0.000 peak 2367 weight 0.10000E+01 volume 0.38900E+00 ppm1 3.671 ppm2 8.435
ASSI (
(segid " " and resid "21 " and name "HA ")
)(
(segid " " and resid "24 " and name "HA ")
)
6.000 6.000 0.000 peak 2364 weight 0.10000E+01 volume 0.15200E+00 ppm1 3.672 ppm2 4.673
ASSI (
(segid " " and resid "58 " and name "HA ")
)(
(segid " " and resid "41 " and name "HD23")
OR
(segid " " and resid "41 " and name "HD22")
OR
(segid " " and resid "41 " and name "HD21")
)
6.000 6.000 0.000 peak 3074 weight 0.10000E+01 volume 0.23700E+00 ppm1 2.559 ppm2 0.735
ASSI (
(segid " " and resid "58 " and name "HA ")
)(
(segid " " and resid "41 " and name "HD13")
OR
(segid " " and resid "41 " and name "HD12")
OR
(segid " " and resid "41 " and name "HD11")
)
6.000 6.000 0.000 peak 3916 weight 0.10000E+01 volume 0.24900E+00 ppm1 2.558 ppm2 0.840
ASSI (
(segid " " and resid "58 " and name "HA ")
)(
(segid " " and resid "39 " and name "HG11")
OR
(segid " " and resid "24 " and name "HB2 ")
OR
(segid " " and resid "19 " and name "HB ")
)
6.000 6.000 0.000 peak 3918 weight 0.10000E+01 volume 0.15800E+00 ppm1 2.558 ppm2 1.284
ASSI (
(segid " " and resid "58 " and name "HA ")
)(
(segid " " and resid "58 " and name "HN ")
)
5.000 5.000 0.000 peak 3926 weight 0.10000E+01 volume 0.86900E+00 ppm1 2.558 ppm2 6.174
ASSI (
(segid " " and resid "58 " and name "HA ")
)(
(segid " " and resid "57 " and name "HZ3 ")
)
6.000 6.000 0.000 peak 3927 weight 0.10000E+01 volume 0.11400E+00 ppm1 2.558 ppm2 6.680
ASSI (
(segid " " and resid "58 " and name "HA ")
)(
(segid " " and resid "59 " and name "HN ")
)
5.000 5.000 0.000 peak 3928 weight 0.10000E+01 volume 0.75200E+00 ppm1 2.557 ppm2 7.312
ASSI (
(segid " " and resid "58 " and name "HA ")
)(
(segid " " and resid "61 " and name "HN ")
)
5.000 5.000 0.000 peak 3929 weight 0.10000E+01 volume 0.54900E+00 ppm1 2.559 ppm2 8.069
ASSI (
(segid " " and resid "58 " and name "HA ")
)(
(segid " " and resid "60 " and name "HN ")
)
6.000 6.000 0.000 peak 3931 weight 0.10000E+01 volume 0.15400E+00 ppm1 2.560 ppm2 8.682
ASSI (
(segid " " and resid "58 " and name "HA ")
)(
(segid " " and resid "57 " and name "HA ")
)
6.000 6.000 0.000 peak 3925 weight 0.10000E+01 volume 0.64000E-01 ppm1 2.559 ppm2 4.471
ASSI (
(segid " " and resid "58 " and name "HA ")
)(
(segid " " and resid "51 " and name "HB3 ")
OR
(segid " " and resid "51 " and name "HB2 ")
OR
(segid " " and resid "51 " and name "HB1 ")
)
6.000 6.000 0.000 peak 3917 weight 0.10000E+01 volume 0.17800E+00 ppm1 2.558 ppm2 1.073
ASSI (
(segid " " and resid "58 " and name "HA ")
)(
(segid " " and resid "59 " and name "HA ")
)
6.000 6.000 0.000 peak 3923 weight 0.10000E+01 volume 0.94000E-01 ppm1 2.561 ppm2 3.791
ASSI (
(segid " " and resid "58 " and name "HA ")
)(
(segid " " and resid "62 " and name "HN ")
)
6.000 6.000 0.000 peak 3930 weight 0.10000E+01 volume 0.15000E+00 ppm1 2.559 ppm2 8.246
ASSI (
(segid " " and resid "16 " and name "HB ")
)(
(segid " " and resid "49 " and name "HA ")
)
6.000 6.000 0.000 peak 2036 weight 0.10000E+01 volume 0.21100E+00 ppm1 4.293 ppm2 4.725
ASSI (
(segid " " and resid "16 " and name "HB ")
)(
(segid " " and resid "51 " and name "HA ")
OR
(segid " " and resid "15 " and name "HA ")
)
5.000 5.000 0.000 peak 2037 weight 0.10000E+01 volume 0.36600E+00 ppm1 4.292 ppm2 4.828
ASSI (
(segid " " and resid "16 " and name "HB ")
)(
(segid " " and resid "49 " and name "HD2 ")
OR
(segid " " and resid "49 " and name "HD1 ")
)
5.000 5.000 0.000 peak 2038 weight 0.10000E+01 volume 0.76200E+00 ppm1 4.293 ppm2 7.156
ASSI (
(segid " " and resid "16 " and name "HB ")
)(
(segid " " and resid "17 " and name "HN ")
)
5.000 5.000 0.000 peak 2040 weight 0.10000E+01 volume 0.44000E+00 ppm1 4.295 ppm2 7.780
ASSI (
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6.000 6.000 0.000 peak 2042 weight 0.10000E+01 volume 0.21000E+00 ppm1 4.292 ppm2 9.216
ASSI (
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ASSI (
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ASSI (
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5.000 5.000 0.000 peak 4421 weight 0.10000E+01 volume 0.62500E+00 ppm1 4.224 ppm2 7.863
ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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(segid " " and resid "39 " and name "HD11")
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ASSI (
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OR
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(segid " " and resid "39 " and name "HD11")
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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(segid " " and resid "39 " and name "HD11")
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ASSI (
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ASSI (
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(segid " " and resid "39 " and name "HD11")
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ASSI (
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(segid " " and resid "39 " and name "HD11")
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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5.000 5.000 0.000 peak 2334 weight 0.10000E+01 volume 0.45800E+00 ppm1 7.326 ppm2 -0.836
ASSI (
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ASSI (
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ASSI (
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ASSI (
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2.700 2.700 0.000 peak 7251 weight 0.10000E+01 volume 0.83350E+01 ppm1 6.822 ppm2 6.711
ASSI (
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ASSI (
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ASSI (
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ASSI (
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(segid " " and resid "65 " and name "HB2 ")
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(segid " " and resid "39 " and name "HG21")
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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OR
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5.000 5.000 0.000 peak 3347 weight 0.10000E+01 volume -0.13080E+01 ppm1 1.368 ppm2 4.635
ASSI (
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OR
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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5.000 5.000 0.000 peak 6843 weight 0.10000E+01 volume 0.67400E+00 ppm1 0.192 ppm2 0.775
ASSI (
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ASSI (
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ASSI (
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ASSI (
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5.000 5.000 0.000 peak 6850 weight 0.10000E+01 volume 0.78300E+00 ppm1 0.192 ppm2 0.441
ASSI (
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ASSI (
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ASSI (
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ASSI (
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6.000 6.000 0.000 peak 8043 weight 0.10000E+01 volume 0.23400E+00 ppm1 1.081 ppm2 1.710
ASSI (
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ASSI (
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OR
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5.000 5.000 0.000 peak 7812 weight 0.10000E+01 volume -0.12610E+01 ppm1 1.078 ppm2 4.851
ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
(segid " " and resid "24 " and name "HD23")
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5.000 5.000 0.000 peak 2267 weight 0.10000E+01 volume -0.71900E+00 ppm1 0.797 ppm2 1.288
ASSI (
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ASSI (
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6.000 6.000 0.000 peak 3358 weight 0.10000E+01 volume 0.12000E+00 ppm1 0.799 ppm2 4.860
ASSI (
(segid " " and resid "24 " and name "HD23")
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ASSI (
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ASSI (
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2.700 2.700 0.000 peak 6712 weight 0.10000E+01 volume 0.31390E+01 ppm1 1.418 ppm2 1.703
ASSI (
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ASSI (
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2.700 2.700 0.000 peak 3475 weight 0.10000E+01 volume 0.68310E+01 ppm1 3.605 ppm2 3.329
ASSI (
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5.000 5.000 0.000 peak 7660 weight 0.10000E+01 volume -0.75900E+00 ppm1 3.602 ppm2 4.405
ASSI (
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6.000 6.000 0.000 peak 8462 weight 0.10000E+01 volume 0.17900E+00 ppm1 1.415 ppm2 3.832
ASSI (
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(segid " " and resid "23 " and name "HD11")
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5.000 5.000 0.000 peak 7057 weight 0.10000E+01 volume 0.80500E+00 ppm1 0.876 ppm2 1.621
ASSI (
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ASSI (
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(segid " " and resid "23 " and name "HD11")
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ASSI (
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5.000 5.000 0.000 peak 3844 weight 0.10000E+01 volume 0.51300E+00 ppm1 0.877 ppm2 0.746
ASSI (
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6.000 6.000 0.000 peak 6889 weight 0.10000E+01 volume -0.14100E+00 ppm1 0.876 ppm2 4.143
ASSI (
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6.000 6.000 0.000 peak 6962 weight 0.10000E+01 volume 0.14500E+00 ppm1 0.872 ppm2 2.274
ASSI (
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ASSI (
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ASSI (
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(segid " " and resid "72 " and name "HD11")
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ASSI (
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5.000 5.000 0.000 peak 8368 weight 0.10000E+01 volume -0.71200E+00 ppm1 0.922 ppm2 1.617
ASSI (
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ASSI (
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(segid " " and resid "72 " and name "HD11")
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ASSI (
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6.000 6.000 0.000 peak 8349 weight 0.10000E+01 volume -0.23000E+00 ppm1 0.925 ppm2 4.220
ASSI (
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5.000 5.000 0.000 peak 8122 weight 0.10000E+01 volume 0.13200E+01 ppm1 1.187 ppm2 1.549
ASSI (
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3.300 3.300 0.000 peak 8127 weight 0.10000E+01 volume 0.18220E+01 ppm1 1.189 ppm2 1.407
ASSI (
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2.700 2.700 0.000 peak 8112 weight 0.10000E+01 volume 0.38770E+01 ppm1 1.191 ppm2 1.368
ASSI (
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5.000 5.000 0.000 peak 8080 weight 0.10000E+01 volume 0.69900E+00 ppm1 1.188 ppm2 3.787
ASSI (
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5.000 5.000 0.000 peak 8081 weight 0.10000E+01 volume 0.57200E+00 ppm1 1.387 ppm2 3.787
ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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(segid " " and resid "48 " and name "HD11")
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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ASSI (
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6.000 6.000 0.000 peak 7618 weight 0.10000E+01 volume -0.12700E+00 ppm1 0.620 ppm2 3.776
ASSI (
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5.000 5.000 0.000 peak 7151 weight 0.10000E+01 volume -0.40500E+00 ppm1 1.072 ppm2 1.770
ASSI (
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OR
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OR
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6.000 6.000 0.000 peak 8202 weight 0.10000E+01 volume 0.81000E-01 ppm1 0.826 ppm2 0.433
ASSI (
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5.000 5.000 0.000 peak 7009 weight 0.10000E+01 volume 0.93200E+00 ppm1 1.912 ppm2 3.664
ASSI (
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OR
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OR
(segid " " and resid "65 " and name "HD11")
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5.000 5.000 0.000 peak 8639 weight 0.10000E+01 volume 0.38600E+00 ppm1 0.823 ppm2 3.360
ASSI (
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OR
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(segid " " and resid "65 " and name "HD11")
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(segid " " and resid "65 " and name "HG ")
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5.000 5.000 0.000 peak 8278 weight 0.10000E+01 volume 0.13860E+01 ppm1 0.822 ppm2 1.873
ASSI (
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5.000 5.000 0.000 peak 7098 weight 0.10000E+01 volume -0.50700E+00 ppm1 1.915 ppm2 2.164
ASSI (
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OR
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OR
(segid " " and resid "65 " and name "HD11")
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5.000 5.000 0.000 peak 7094 weight 0.10000E+01 volume -0.35600E+00 ppm1 0.822 ppm2 2.164
ASSI (
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OR
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OR
(segid " " and resid "65 " and name "HD11")
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5.000 5.000 0.000 peak 1857 weight 0.10000E+01 volume -0.35700E+00 ppm1 0.824 ppm2 4.031
ASSI (
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OR
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OR
(segid " " and resid "65 " and name "HD11")
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ASSI (
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OR
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OR
(segid " " and resid "65 " and name "HD11")
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5.000 5.000 0.000 peak 3361 weight 0.10000E+01 volume -0.43800E+00 ppm1 0.821 ppm2 4.997
ASSI (
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OR
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OR
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6.000 6.000 0.000 peak 8405 weight 0.10000E+01 volume 0.18200E+00 ppm1 0.822 ppm2 6.933
ASSI (
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OR
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OR
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5.000 5.000 0.000 peak 8265 weight 0.10000E+01 volume -0.73400E+00 ppm1 0.825 ppm2 2.112
ASSI (
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OR
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5.000 5.000 0.000 peak 7122 weight 0.10000E+01 volume 0.11990E+01 ppm1 1.918 ppm2 1.003
ASSI (
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OR
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OR
(segid " " and resid "65 " and name "HD11")
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6.000 6.000 0.000 peak 7218 weight 0.10000E+01 volume -0.24600E+00 ppm1 0.823 ppm2 2.823
ASSI (
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OR
(segid " " and resid "65 " and name "HD12")
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(segid " " and resid "65 " and name "HD11")
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6.000 6.000 0.000 peak 7211 weight 0.10000E+01 volume -0.16400E+00 ppm1 0.822 ppm2 5.902
ASSI (
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6.000 6.000 0.000 peak 2027 weight 0.10000E+01 volume -0.19400E+00 ppm1 1.916 ppm2 4.665
ASSI (
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5.000 5.000 0.000 peak 7512 weight 0.10000E+01 volume -0.49500E+00 ppm1 1.664 ppm2 1.829
ASSI (
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5.000 5.000 0.000 peak 7520 weight 0.10000E+01 volume -0.38500E+00 ppm1 1.662 ppm2 1.486
ASSI (
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OR
(segid " " and resid "41 " and name "HD12")
OR
(segid " " and resid "41 " and name "HD11")
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5.000 5.000 0.000 peak 7539 weight 0.10000E+01 volume 0.84600E+00 ppm1 1.660 ppm2 0.847
ASSI (
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OR
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OR
(segid " " and resid "39 " and name "HG21")
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5.000 5.000 0.000 peak 2663 weight 0.10000E+01 volume 0.41800E+00 ppm1 1.664 ppm2 0.718
ASSI (
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OR
(segid " " and resid "41 " and name "HD21")
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5.000 5.000 0.000 peak 7557 weight 0.10000E+01 volume 0.12210E+01 ppm1 1.665 ppm2 0.753
ASSI (
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5.000 5.000 0.000 peak 7981 weight 0.10000E+01 volume 0.49200E+00 ppm1 3.501 ppm2 7.623
ASSI (
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6.000 6.000 0.000 peak 7499 weight 0.10000E+01 volume -0.23400E+00 ppm1 1.662 ppm2 4.975
ASSI (
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OR
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5.000 5.000 0.000 peak 3050 weight 0.10000E+01 volume 0.38600E+00 ppm1 1.270 ppm2 2.007
ASSI (
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OR
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6.000 6.000 0.000 peak 8490 weight 0.10000E+01 volume 0.99000E-01 ppm1 3.501 ppm2 1.274
ASSI (
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5.000 5.000 0.000 peak 6911 weight 0.10000E+01 volume 0.14940E+01 ppm1 0.534 ppm2 1.463
ASSI (
(segid " " and resid "57 " and name "HB2 ")
)(
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6.000 6.000 0.000 peak 6884 weight 0.10000E+01 volume -0.11200E+00 ppm1 3.489 ppm2 2.747
ASSI (
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OR
(segid " " and resid "39 " and name "HG11")
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(segid " " and resid "39 " and name "HB ")
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5.000 5.000 0.000 peak 7400 weight 0.10000E+01 volume -0.51700E+00 ppm1 1.270 ppm2 1.696
ASSI (
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(segid " " and resid "19 " and name "HB ")
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5.000 5.000 0.000 peak 3817 weight 0.10000E+01 volume -0.60700E+00 ppm1 1.469 ppm2 1.317
ASSI (
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OR
(segid " " and resid "18 " and name "HD1 ")
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6.000 6.000 0.000 peak 8489 weight 0.10000E+01 volume 0.13000E+00 ppm1 3.216 ppm2 1.281
ASSI (
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(segid " " and resid "57 " and name "HB1 ")
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3.300 3.300 0.000 peak 7971 weight 0.10000E+01 volume 0.16230E+01 ppm1 3.504 ppm2 3.215
ASSI (
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)(
(segid " " and resid "57 " and name "HA ")
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5.000 5.000 0.000 peak 7961 weight 0.10000E+01 volume -0.91300E+00 ppm1 3.216 ppm2 4.450
ASSI (
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)(
(segid " " and resid "57 " and name "HA ")
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5.000 5.000 0.000 peak 7962 weight 0.10000E+01 volume -0.94300E+00 ppm1 3.504 ppm2 4.450
ASSI (
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5.000 5.000 0.000 peak 6891 weight 0.10000E+01 volume -0.33300E+00 ppm1 1.462 ppm2 4.143
ASSI (
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OR
(segid " " and resid "53 " and name "HG1 ")
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OR
(segid " " and resid "39 " and name "HG21")
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6.000 6.000 0.000 peak 2672 weight 0.10000E+01 volume 0.13700E+00 ppm1 1.791 ppm2 0.718
ASSI (
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OR
(segid " " and resid "39 " and name "HG11")
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(segid " " and resid "39 " and name "HD13")
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(segid " " and resid "39 " and name "HD12")
OR
(segid " " and resid "39 " and name "HD11")
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5.000 5.000 0.000 peak 7410 weight 0.10000E+01 volume 0.12630E+01 ppm1 1.272 ppm2 0.679
ASSI (
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6.000 6.000 0.000 peak 7387 weight 0.10000E+01 volume -0.24900E+00 ppm1 1.266 ppm2 4.493
ASSI (
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5.000 5.000 0.000 peak 6887 weight 0.10000E+01 volume -0.33700E+00 ppm1 0.532 ppm2 4.143
ASSI (
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OR
(segid " " and resid "53 " and name "HG1 ")
)(
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6.000 6.000 0.000 peak 3000 weight 0.10000E+01 volume -0.18100E+00 ppm1 1.797 ppm2 4.760
ASSI (
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OR
(segid " " and resid "53 " and name "HG1 ")
)(
(segid " " and resid "53 " and name "HA ")
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5.000 5.000 0.000 peak 7858 weight 0.10000E+01 volume 0.38600E+00 ppm1 1.798 ppm2 3.909
ASSI (
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5.000 5.000 0.000 peak 3067 weight 0.10000E+01 volume 0.41100E+00 ppm1 1.801 ppm2 1.268
ASSI (
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(segid " " and resid "53 " and name "HG1 ")
)(
(segid " " and resid "38 " and name "HA ")
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6.000 6.000 0.000 peak 3365 weight 0.10000E+01 volume -0.16100E+00 ppm1 1.796 ppm2 4.635
ASSI (
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(segid " " and resid "39 " and name "HD12")
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(segid " " and resid "39 " and name "HD11")
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5.000 5.000 0.000 peak 7414 weight 0.10000E+01 volume 0.30300E+00 ppm1 1.796 ppm2 0.676
ASSI (
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OR
(segid " " and resid "53 " and name "HG1 ")
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3.300 3.300 0.000 peak 7868 weight 0.10000E+01 volume 0.27080E+01 ppm1 1.803 ppm2 2.007
ASSI (
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6.000 6.000 0.000 peak 6883 weight 0.10000E+01 volume -0.12900E+00 ppm1 3.220 ppm2 2.747
ASSI (
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OR
(segid " " and resid "53 " and name "HG1 ")
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(segid " " and resid "53 " and name "HB2 ")
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2.700 2.700 0.000 peak 7874 weight 0.10000E+01 volume 0.43470E+01 ppm1 1.802 ppm2 1.885
ASSI (
(segid " " and resid "40 " and name "HG12")
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3.300 3.300 0.000 peak 7458 weight 0.10000E+01 volume 0.23730E+01 ppm1 1.242 ppm2 1.377
ASSI (
(segid " " and resid "40 " and name "HG12")
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(segid " " and resid "30 " and name "HA ")
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6.000 6.000 0.000 peak 3460 weight 0.10000E+01 volume -0.26500E+00 ppm1 1.234 ppm2 4.734
ASSI (
(segid " " and resid "40 " and name "HG11")
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(segid " " and resid "30 " and name "HA ")
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5.000 5.000 0.000 peak 3463 weight 0.10000E+01 volume -0.32900E+00 ppm1 1.380 ppm2 4.734
ASSI (
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6.000 6.000 0.000 peak 7444 weight 0.10000E+01 volume -0.14300E+00 ppm1 1.378 ppm2 4.917
ASSI (
(segid " " and resid "40 " and name "HG11")
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(segid " " and resid "40 " and name "HB ")
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5.000 5.000 0.000 peak 7452 weight 0.10000E+01 volume -0.81000E+00 ppm1 1.381 ppm2 1.974
ASSI (
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6.000 6.000 0.000 peak 7443 weight 0.10000E+01 volume -0.21300E+00 ppm1 1.237 ppm2 4.920
ASSI (
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5.000 5.000 0.000 peak 7451 weight 0.10000E+01 volume -0.73000E+00 ppm1 1.237 ppm2 1.973
ASSI (
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5.000 5.000 0.000 peak 7749 weight 0.10000E+01 volume -0.75600E+00 ppm1 1.562 ppm2 1.022
ASSI (
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2.700 2.700 0.000 peak 3538 weight 0.10000E+01 volume -0.35890E+01 ppm1 1.717 ppm2 1.618
ASSI (
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5.000 5.000 0.000 peak 3286 weight 0.10000E+01 volume -0.66000E+00 ppm1 1.719 ppm2 4.315
ASSI (
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(segid " " and resid "48 " and name "HD22")
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(segid " " and resid "48 " and name "HD21")
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3.300 3.300 0.000 peak 7768 weight 0.10000E+01 volume 0.18740E+01 ppm1 1.553 ppm2 0.685
ASSI (
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2.700 2.700 0.000 peak 3513 weight 0.10000E+01 volume -0.33240E+01 ppm1 1.711 ppm2 1.742
ASSI (
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5.000 5.000 0.000 peak 7730 weight 0.10000E+01 volume -0.34500E+00 ppm1 1.556 ppm2 5.462
ASSI (
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(segid " " and resid "37 " and name "HA ")
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5.000 5.000 0.000 peak 7355 weight 0.10000E+01 volume -0.62800E+00 ppm1 1.539 ppm2 4.180
ASSI (
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(segid " " and resid "74 " and name "HB1 ")
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2.700 2.700 0.000 peak 8629 weight 0.10000E+01 volume 0.75100E+01 ppm1 1.599 ppm2 1.811
ASSI (
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5.000 5.000 0.000 peak 8377 weight 0.10000E+01 volume -0.41500E+00 ppm1 1.600 ppm2 4.333
ASSI (
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(segid " " and resid "24 " and name "HD11")
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6.000 6.000 0.000 peak 1961 weight 0.10000E+01 volume -0.15400E+00 ppm1 0.994 ppm2 4.686
ASSI (
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(segid " " and resid "24 " and name "HD11")
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(segid " " and resid "61 " and name "HA ")
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6.000 6.000 0.000 peak 2812 weight 0.10000E+01 volume -0.14600E+00 ppm1 0.993 ppm2 4.005
ASSI (
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(segid " " and resid "24 " and name "HD11")
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(segid " " and resid "21 " and name "HA ")
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3.300 3.300 0.000 peak 7006 weight 0.10000E+01 volume 0.19840E+01 ppm1 0.995 ppm2 3.666
ASSI (
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5.000 5.000 0.000 peak 3920 weight 0.10000E+01 volume 0.12980E+01 ppm1 0.991 ppm2 0.847
ASSI (
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(segid " " and resid "24 " and name "HD11")
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5.000 5.000 0.000 peak 7096 weight 0.10000E+01 volume -0.92400E+00 ppm1 0.997 ppm2 2.173
ASSI (
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5.000 5.000 0.000 peak 7686 weight 0.10000E+01 volume -0.38600E+00 ppm1 1.392 ppm2 4.413
ASSI (
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5.000 5.000 0.000 peak 7687 weight 0.10000E+01 volume -0.56300E+00 ppm1 1.554 ppm2 4.413
ASSI (
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5.000 5.000 0.000 peak 6966 weight 0.10000E+01 volume 0.92900E+00 ppm1 1.806 ppm2 2.274
ASSI (
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5.000 5.000 0.000 peak 6967 weight 0.10000E+01 volume 0.11320E+01 ppm1 1.985 ppm2 2.274
ASSI (
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5.000 5.000 0.000 peak 3803 weight 0.10000E+01 volume -0.42700E+00 ppm1 1.978 ppm2 4.143
ASSI (
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6.000 6.000 0.000 peak 2315 weight 0.10000E+01 volume 0.14900E+00 ppm1 1.805 ppm2 0.746
ASSI (
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2.700 2.700 0.000 peak 7711 weight 0.10000E+01 volume 0.17758E+02 ppm1 1.554 ppm2 1.394
ASSI (
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5.000 5.000 0.000 peak 8317 weight 0.10000E+01 volume -0.60000E+00 ppm1 1.803 ppm2 4.117
ASSI (
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ASSI (
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5.000 5.000 0.000 peak 7665 weight 0.10000E+01 volume -0.69000E+00 ppm1 1.984 ppm2 3.599
ASSI (
(segid " " and resid "20 " and name "HG1 ")
)(
(segid " " and resid "20 " and name "HD2 ")
)
5.000 5.000 0.000 peak 7677 weight 0.10000E+01 volume -0.12870E+01 ppm1 1.981 ppm2 3.444
ASSI (
(segid " " and resid "47 " and name "HG2 ")
)(
(segid " " and resid "47 " and name "HB1 ")
)
5.000 5.000 0.000 peak 7692 weight 0.10000E+01 volume 0.91600E+00 ppm1 1.397 ppm2 1.717
ASSI (
(segid " " and resid "20 " and name "HG2 ")
)(
(segid " " and resid "20 " and name "HD1 ")
)
5.000 5.000 0.000 peak 7664 weight 0.10000E+01 volume -0.86100E+00 ppm1 1.801 ppm2 3.603
ASSI (
(segid " " and resid "20 " and name "HG1 ")
)(
(segid " " and resid "20 " and name "HB2 ")
)
3.300 3.300 0.000 peak 6976 weight 0.10000E+01 volume 0.21180E+01 ppm1 1.985 ppm2 1.757
ASSI (
(segid " " and resid "20 " and name "HG2 ")
)(
(segid " " and resid "20 " and name "HG1 ")
)
2.700 2.700 0.000 peak 6986 weight 0.10000E+01 volume 0.79900E+01 ppm1 1.804 ppm2 1.978
ASSI (
(segid " " and resid "20 " and name "HG2 ")
)(
(segid " " and resid "20 " and name "HD2 ")
)
5.000 5.000 0.000 peak 7676 weight 0.10000E+01 volume -0.10280E+01 ppm1 1.805 ppm2 3.444
ASSI (
(segid " " and resid "67 " and name "HG2 ")
)(
(segid " " and resid "67 " and name "HA ")
)
5.000 5.000 0.000 peak 8316 weight 0.10000E+01 volume -0.62700E+00 ppm1 1.641 ppm2 4.117
ASSI (
(segid " " and resid "56 " and name "HB1 ")
)(
(segid " " and resid "56 " and name "HB2 ")
)
2.700 2.700 0.000 peak 7952 weight 0.10000E+01 volume 0.59250E+01 ppm1 2.137 ppm2 2.259
ASSI (
(segid " " and resid "56 " and name "HB2 ")
)(
(segid " " and resid "56 " and name "HG2 ")
OR
(segid " " and resid "56 " and name "HG1 ")
)
3.300 3.300 0.000 peak 8652 weight 0.10000E+01 volume 0.24870E+01 ppm1 2.254 ppm2 2.390
ASSI (
(segid " " and resid "56 " and name "HB1 ")
)(
(segid " " and resid "56 " and name "HG1 ")
)
3.300 3.300 0.000 peak 8651 weight 0.10000E+01 volume 0.28730E+01 ppm1 2.132 ppm2 2.391
ASSI (
(segid " " and resid "65 " and name "HG ")
)(
(segid " " and resid "64 " and name "HB2 ")
OR
(segid " " and resid "64 " and name "HB1 ")
)
6.000 6.000 0.000 peak 8249 weight 0.10000E+01 volume 0.26000E+00 ppm1 1.874 ppm2 3.322
ASSI (
(segid " " and resid "65 " and name "HG ")
)(
(segid " " and resid "27 " and name "HD2 ")
OR
(segid " " and resid "27 " and name "HD1 ")
)
6.000 6.000 0.000 peak 7240 weight 0.10000E+01 volume 0.26600E+00 ppm1 1.874 ppm2 6.712
ASSI (
(segid " " and resid "65 " and name "HG ")
)(
(segid " " and resid "65 " and name "HB2 ")
)
5.000 5.000 0.000 peak 8267 weight 0.10000E+01 volume -0.74300E+00 ppm1 1.879 ppm2 2.112
ASSI (
(segid " " and resid "65 " and name "HG ")
)(
(segid " " and resid "65 " and name "HA ")
)
5.000 5.000 0.000 peak 8256 weight 0.10000E+01 volume -0.71700E+00 ppm1 1.876 ppm2 4.030
ASSI (
(segid " " and resid "45 " and name "HB1 ")
)(
(segid " " and resid "45 " and name "HB2 ")
)
2.700 2.700 0.000 peak 7646 weight 0.10000E+01 volume 0.35940E+01 ppm1 2.315 ppm2 1.794
ASSI (
(segid " " and resid "41 " and name "HD13")
OR
(segid " " and resid "41 " and name "HD12")
OR
(segid " " and resid "41 " and name "HD11")
)(
(segid " " and resid "41 " and name "HB2 ")
)
5.000 5.000 0.000 peak 7108 weight 0.10000E+01 volume -0.65400E+00 ppm1 0.847 ppm2 1.829
ASSI (
(segid " " and resid "41 " and name "HD13")
OR
(segid " " and resid "41 " and name "HD12")
OR
(segid " " and resid "41 " and name "HD11")
)(
(segid " " and resid "58 " and name "HG23")
OR
(segid " " and resid "58 " and name "HG22")
OR
(segid " " and resid "58 " and name "HG21")
)
5.000 5.000 0.000 peak 1981 weight 0.10000E+01 volume 0.30200E+00 ppm1 0.850 ppm2 -0.842
ASSI (
(segid " " and resid "65 " and name "HG ")
)(
(segid " " and resid "65 " and name "HD23")
OR
(segid " " and resid "65 " and name "HD22")
OR
(segid " " and resid "65 " and name "HD21")
)
3.300 3.300 0.000 peak 7561 weight 0.10000E+01 volume 0.16670E+01 ppm1 1.878 ppm2 0.760
ASSI (
(segid " " and resid "41 " and name "HD13")
OR
(segid " " and resid "41 " and name "HD12")
OR
(segid " " and resid "41 " and name "HD11")
)(
(segid " " and resid "41 " and name "HA ")
)
6.000 6.000 0.000 peak 7496 weight 0.10000E+01 volume -0.20600E+00 ppm1 0.846 ppm2 4.976
ASSI (
(segid " " and resid "44 " and name "HG2 ")
OR
(segid " " and resid "44 " and name "HG1 ")
)(
(segid " " and resid "43 " and name "HB ")
)
6.000 6.000 0.000 peak 3359 weight 0.10000E+01 volume 0.15300E+00 ppm1 1.589 ppm2 4.860
ASSI (
(segid " " and resid "41 " and name "HD13")
OR
(segid " " and resid "41 " and name "HD12")
OR
(segid " " and resid "41 " and name "HD11")
)(
(segid " " and resid "19 " and name "HB ")
)
6.000 6.000 0.000 peak 3834 weight 0.10000E+01 volume -0.15600E+00 ppm1 0.849 ppm2 1.317
ASSI (
(segid " " and resid "45 " and name "HB2 ")
)(
(segid " " and resid "45 " and name "HG2 ")
OR
(segid " " and resid "45 " and name "HG1 ")
)
3.300 3.300 0.000 peak 1898 weight 0.10000E+01 volume -0.23990E+01 ppm1 1.793 ppm2 2.388
ASSI (
(segid " " and resid "41 " and name "HD13")
OR
(segid " " and resid "41 " and name "HD12")
OR
(segid " " and resid "41 " and name "HD11")
)(
(segid " " and resid "41 " and name "HB1 ")
)
5.000 5.000 0.000 peak 7519 weight 0.10000E+01 volume -0.39100E+00 ppm1 0.846 ppm2 1.486
ASSI (
(segid " " and resid "44 " and name "HG2 ")
OR
(segid " " and resid "44 " and name "HG1 ")
)(
(segid " " and resid "44 " and name "HA ")
)
5.000 5.000 0.000 peak 7622 weight 0.10000E+01 volume -0.10600E+01 ppm1 1.580 ppm2 3.776
ASSI (
(segid " " and resid "45 " and name "HB1 ")
)(
(segid " " and resid "45 " and name "HA ")
)
3.300 3.300 0.000 peak 7295 weight 0.10000E+01 volume -0.15580E+01 ppm1 2.311 ppm2 4.266
ASSI (
(segid " " and resid "10 " and name "HG11")
)(
(segid " " and resid "10 " and name "HA ")
)
5.000 5.000 0.000 peak 6637 weight 0.10000E+01 volume 0.77600E+00 ppm1 1.456 ppm2 4.227
ASSI (
(segid " " and resid "10 " and name "HG11")
)(
(segid " " and resid "10 " and name "HD13")
OR
(segid " " and resid "10 " and name "HD12")
OR
(segid " " and resid "10 " and name "HD11")
)
3.300 3.300 0.000 peak 6661 weight 0.10000E+01 volume 0.18770E+01 ppm1 1.456 ppm2 0.750
ASSI (
(segid " " and resid "10 " and name "HG11")
)(
(segid " " and resid "10 " and name "HG12")
)
2.700 2.700 0.000 peak 6653 weight 0.10000E+01 volume 0.30670E+01 ppm1 1.452 ppm2 0.823
ASSI (
(segid " " and resid "10 " and name "HG12")
)(
(segid " " and resid "10 " and name "HA ")
)
5.000 5.000 0.000 peak 6636 weight 0.10000E+01 volume 0.41600E+00 ppm1 0.832 ppm2 4.227
ASSI (
(segid " " and resid "10 " and name "HG11")
)(
(segid " " and resid "10 " and name "HB ")
)
5.000 5.000 0.000 peak 6645 weight 0.10000E+01 volume -0.60800E+00 ppm1 1.455 ppm2 1.729
ASSI (
(segid " " and resid "10 " and name "HG12")
)(
(segid " " and resid "10 " and name "HB ")
)
5.000 5.000 0.000 peak 6644 weight 0.10000E+01 volume -0.32100E+00 ppm1 0.829 ppm2 1.715
ASSI (
(segid " " and resid "63 " and name "HB2 ")
OR
(segid " " and resid "63 " and name "HB1 ")
)(
(segid " " and resid "60 " and name "HA ")
)
5.000 5.000 0.000 peak 8143 weight 0.10000E+01 volume -0.12750E+01 ppm1 2.134 ppm2 4.306
ASSI (
(segid " " and resid "54 " and name "HD2 ")
OR
(segid " " and resid "54 " and name "HD1 ")
)(
(segid " " and resid "54 " and name "HA ")
)
6.000 6.000 0.000 peak 7899 weight 0.10000E+01 volume -0.28500E+00 ppm1 1.635 ppm2 3.986
ASSI (
(segid " " and resid "64 " and name "HB1 ")
)(
(segid " " and resid "63 " and name "HB2 ")
OR
(segid " " and resid "63 " and name "HB1 ")
)
6.000 6.000 0.000 peak 8232 weight 0.10000E+01 volume 0.16900E+00 ppm1 3.350 ppm2 2.130
ASSI (
(segid " " and resid "64 " and name "HB2 ")
)(
(segid " " and resid "64 " and name "HA ")
)
5.000 5.000 0.000 peak 8236 weight 0.10000E+01 volume -0.55000E+00 ppm1 3.288 ppm2 4.196
ASSI (
(segid " " and resid "64 " and name "HB1 ")
)(
(segid " " and resid "64 " and name "HA ")
)
5.000 5.000 0.000 peak 8237 weight 0.10000E+01 volume -0.57000E+00 ppm1 3.353 ppm2 4.196
ASSI (
(segid " " and resid "64 " and name "HB2 ")
)(
(segid " " and resid "61 " and name "HA ")
)
5.000 5.000 0.000 peak 8154 weight 0.10000E+01 volume -0.46400E+00 ppm1 3.296 ppm2 4.007
ASSI (
(segid " " and resid "64 " and name "HB1 ")
)(
(segid " " and resid "61 " and name "HA ")
)
5.000 5.000 0.000 peak 8155 weight 0.10000E+01 volume -0.36300E+00 ppm1 3.363 ppm2 4.007
ASSI (
(segid " " and resid "64 " and name "HB2 ")
)(
(segid " " and resid "21 " and name "HG23")
OR
(segid " " and resid "21 " and name "HG22")
OR
(segid " " and resid "21 " and name "HG21")
)
6.000 6.000 0.000 peak 7034 weight 0.10000E+01 volume 0.19800E+00 ppm1 3.287 ppm2 0.717
ASSI (
(segid " " and resid "64 " and name "HB1 ")
)(
(segid " " and resid "21 " and name "HG23")
OR
(segid " " and resid "21 " and name "HG22")
OR
(segid " " and resid "21 " and name "HG21")
)
6.000 6.000 0.000 peak 7035 weight 0.10000E+01 volume 0.19900E+00 ppm1 3.357 ppm2 0.717
ASSI (
(segid " " and resid "64 " and name "HB1 ")
)(
(segid " " and resid "61 " and name "HB3 ")
OR
(segid " " and resid "61 " and name "HB2 ")
OR
(segid " " and resid "61 " and name "HB1 ")
)
6.000 6.000 0.000 peak 8170 weight 0.10000E+01 volume 0.15100E+00 ppm1 3.356 ppm2 1.415
ASSI (
(segid " " and resid "64 " and name "HB2 ")
)(
(segid " " and resid "64 " and name "HD2 ")
)
6.000 6.000 0.000 peak 8412 weight 0.10000E+01 volume 0.27900E+00 ppm1 3.292 ppm2 6.933
ASSI (
(segid " " and resid "64 " and name "HB1 ")
)(
(segid " " and resid "64 " and name "HD2 ")
)
6.000 6.000 0.000 peak 8414 weight 0.10000E+01 volume 0.22300E+00 ppm1 3.357 ppm2 6.933
ASSI (
(segid " " and resid "14 " and name "HD2 ")
OR
(segid " " and resid "14 " and name "HD1 ")
)(
(segid " " and resid "14 " and name "HE2 ")
OR
(segid " " and resid "14 " and name "HE1 ")
)
5.000 5.000 0.000 peak 6786 weight 0.10000E+01 volume -0.90300E+00 ppm1 1.704 ppm2 3.011
ASSI (
(segid " " and resid "29 " and name "HB1 ")
)(
(segid " " and resid "29 " and name "HB2 ")
)
2.700 2.700 0.000 peak 8594 weight 0.10000E+01 volume 0.73710E+01 ppm1 2.174 ppm2 1.992
ASSI (
(segid " " and resid "64 " and name "HB2 ")
)(
(segid " " and resid "61 " and name "HB3 ")
OR
(segid " " and resid "61 " and name "HB2 ")
OR
(segid " " and resid "61 " and name "HB1 ")
)
6.000 6.000 0.000 peak 8168 weight 0.10000E+01 volume 0.23600E+00 ppm1 3.285 ppm2 1.416
ASSI (
(segid " " and resid "64 " and name "HB1 ")
)(
(segid " " and resid "21 " and name "HG13")
OR
(segid " " and resid "21 " and name "HG12")
OR
(segid " " and resid "21 " and name "HG11")
)
5.000 5.000 0.000 peak 7024 weight 0.10000E+01 volume 0.35100E+00 ppm1 3.349 ppm2 0.803
ASSI (
(segid " " and resid "29 " and name "HB2 ")
)(
(segid " " and resid "29 " and name "HA ")
)
5.000 5.000 0.000 peak 7278 weight 0.10000E+01 volume -0.71700E+00 ppm1 1.991 ppm2 4.509
ASSI (
(segid " " and resid "64 " and name "HB2 ")
)(
(segid " " and resid "21 " and name "HG13")
OR
(segid " " and resid "21 " and name "HG12")
OR
(segid " " and resid "21 " and name "HG11")
)
5.000 5.000 0.000 peak 7023 weight 0.10000E+01 volume 0.45600E+00 ppm1 3.293 ppm2 0.803
ASSI (
(segid " " and resid "29 " and name "HB1 ")
)(
(segid " " and resid "29 " and name "HA ")
)
5.000 5.000 0.000 peak 7279 weight 0.10000E+01 volume -0.85300E+00 ppm1 2.173 ppm2 4.509
ASSI (
(segid " " and resid "29 " and name "HB2 ")
)(
(segid " " and resid "29 " and name "HG2 ")
OR
(segid " " and resid "29 " and name "HG1 ")
)
3.300 3.300 0.000 peak 8600 weight 0.10000E+01 volume -0.24850E+01 ppm1 1.992 ppm2 2.467
ASSI (
(segid " " and resid "3 " and name "HB2 ")
)(
(segid " " and resid "3 " and name "HB1 ")
)
2.700 2.700 0.000 peak 8421 weight 0.10000E+01 volume 0.29748E+02 ppm1 3.113 ppm2 3.217
ASSI (
(segid " " and resid "18 " and name "HD2 ")
OR
(segid " " and resid "18 " and name "HD1 ")
)(
(segid " " and resid "18 " and name "HB1 ")
)
5.000 5.000 0.000 peak 6847 weight 0.10000E+01 volume 0.68800E+00 ppm1 1.271 ppm2 0.772
ASSI (
(segid " " and resid "37 " and name "HB2 ")
OR
(segid " " and resid "37 " and name "HB1 ")
)(
(segid " " and resid "37 " and name "HA ")
)
3.300 3.300 0.000 peak 7356 weight 0.10000E+01 volume -0.15850E+01 ppm1 1.721 ppm2 4.180
ASSI (
(segid " " and resid "18 " and name "HD2 ")
OR
(segid " " and resid "18 " and name "HD1 ")
)(
(segid " " and resid "18 " and name "HB2 ")
)
5.000 5.000 0.000 peak 6854 weight 0.10000E+01 volume 0.67600E+00 ppm1 1.277 ppm2 0.441
ASSI (
(segid " " and resid "18 " and name "HD2 ")
OR
(segid " " and resid "18 " and name "HD1 ")
)(
(segid " " and resid "18 " and name "HE2 ")
OR
(segid " " and resid "18 " and name "HE1 ")
)
5.000 5.000 0.000 peak 6882 weight 0.10000E+01 volume -0.10920E+01 ppm1 1.275 ppm2 2.747
ASSI (
(segid " " and resid "62 " and name "HG2 ")
)(
(segid " " and resid "62 " and name "HB2 ")
)
5.000 5.000 0.000 peak 8176 weight 0.10000E+01 volume -0.46200E+00 ppm1 0.439 ppm2 1.857
ASSI (
(segid " " and resid "62 " and name "HG1 ")
)(
(segid " " and resid "58 " and name "HG13")
OR
(segid " " and resid "58 " and name "HG12")
OR
(segid " " and resid "58 " and name "HG11")
)
5.000 5.000 0.000 peak 8070 weight 0.10000E+01 volume 0.37600E+00 ppm1 2.032 ppm2 0.216
ASSI (
(segid " " and resid "62 " and name "HG1 ")
)(
(segid " " and resid "61 " and name "HB3 ")
OR
(segid " " and resid "61 " and name "HB2 ")
OR
(segid " " and resid "61 " and name "HB1 ")
)
6.000 6.000 0.000 peak 3915 weight 0.10000E+01 volume 0.25500E+00 ppm1 2.038 ppm2 1.423
ASSI (
(segid " " and resid "62 " and name "HG2 ")
)(
(segid " " and resid "62 " and name "HG1 ")
)
3.300 3.300 0.000 peak 8190 weight 0.10000E+01 volume 0.21620E+01 ppm1 0.436 ppm2 2.034
ASSI (
(segid " " and resid "62 " and name "HG1 ")
)(
(segid " " and resid "59 " and name "HA ")
)
6.000 6.000 0.000 peak 8092 weight 0.10000E+01 volume 0.13100E+00 ppm1 2.032 ppm2 3.798
ASSI (
(segid " " and resid "62 " and name "HG2 ")
)(
(segid " " and resid "62 " and name "HA ")
)
5.000 5.000 0.000 peak 8638 weight 0.10000E+01 volume 0.51100E+00 ppm1 0.436 ppm2 3.360
ASSI (
(segid " " and resid "59 " and name "HD2 ")
)(
(segid " " and resid "59 " and name "HD1 ")
)
2.700 2.700 0.000 peak 8123 weight 0.10000E+01 volume 0.41130E+01 ppm1 1.408 ppm2 1.549
ASSI (
(segid " " and resid "62 " and name "HG1 ")
)(
(segid " " and resid "27 " and name "HD2 ")
OR
(segid " " and resid "27 " and name "HD1 ")
)
6.000 6.000 0.000 peak 7243 weight 0.10000E+01 volume 0.14400E+00 ppm1 2.021 ppm2 6.728
ASSI (
(segid " " and resid "62 " and name "HG1 ")
)(
(segid " " and resid "62 " and name "HB1 ")
)
5.000 5.000 0.000 peak 8185 weight 0.10000E+01 volume -0.45800E+00 ppm1 2.025 ppm2 1.516
ASSI (
(segid " " and resid "59 " and name "HD1 ")
)(
(segid " " and resid "59 " and name "HE2 ")
OR
(segid " " and resid "59 " and name "HE1 ")
)
5.000 5.000 0.000 peak 8140 weight 0.10000E+01 volume -0.66000E+00 ppm1 1.552 ppm2 2.801
ASSI (
(segid " " and resid "62 " and name "HG1 ")
)(
(segid " " and resid "62 " and name "HA ")
)
5.000 5.000 0.000 peak 8648 weight 0.10000E+01 volume 0.47500E+00 ppm1 2.031 ppm2 3.361
ASSI (
(segid " " and resid "62 " and name "HG2 ")
)(
(segid " " and resid "27 " and name "HD2 ")
OR
(segid " " and resid "27 " and name "HD1 ")
)
6.000 6.000 0.000 peak 7232 weight 0.10000E+01 volume 0.15100E+00 ppm1 0.440 ppm2 6.711
ASSI (
(segid " " and resid "59 " and name "HD2 ")
)(
(segid " " and resid "56 " and name "HA ")
)
5.000 5.000 0.000 peak 7943 weight 0.10000E+01 volume -0.33300E+00 ppm1 1.407 ppm2 3.608
ASSI (
(segid " " and resid "62 " and name "HG2 ")
)(
(segid " " and resid "62 " and name "HB1 ")
)
5.000 5.000 0.000 peak 8182 weight 0.10000E+01 volume -0.36900E+00 ppm1 0.437 ppm2 1.516
ASSI (
(segid " " and resid "67 " and name "HB2 ")
OR
(segid " " and resid "67 " and name "HB1 ")
)(
(segid " " and resid "67 " and name "HA ")
)
3.300 3.300 0.000 peak 8318 weight 0.10000E+01 volume -0.16330E+01 ppm1 1.879 ppm2 4.117
ASSI (
(segid " " and resid "44 " and name "HB2 ")
OR
(segid " " and resid "44 " and name "HB1 ")
)(
(segid " " and resid "44 " and name "HD2 ")
OR
(segid " " and resid "44 " and name "HD1 ")
)
3.300 3.300 0.000 peak 7641 weight 0.10000E+01 volume -0.16090E+01 ppm1 1.781 ppm2 3.190
ASSI (
(segid " " and resid "44 " and name "HB2 ")
OR
(segid " " and resid "44 " and name "HB1 ")
)(
(segid " " and resid "44 " and name "HA ")
)
3.300 3.300 0.000 peak 7623 weight 0.10000E+01 volume -0.15350E+01 ppm1 1.786 ppm2 3.776
ASSI (
(segid " " and resid "55 " and name "HB1 ")
)(
(segid " " and resid "55 " and name "HA ")
)
5.000 5.000 0.000 peak 7911 weight 0.10000E+01 volume -0.14960E+01 ppm1 1.974 ppm2 4.151
ASSI (
(segid " " and resid "31 " and name "HB1 ")
)(
(segid " " and resid "31 " and name "HA ")
)
5.000 5.000 0.000 peak 7296 weight 0.10000E+01 volume -0.11820E+01 ppm1 2.199 ppm2 4.242
ASSI (
(segid " " and resid "31 " and name "HB2 ")
)(
(segid " " and resid "31 " and name "HA ")
)
5.000 5.000 0.000 peak 7294 weight 0.10000E+01 volume -0.10320E+01 ppm1 1.989 ppm2 4.242
ASSI (
(segid " " and resid "31 " and name "HB2 ")
)(
(segid " " and resid "31 " and name "HG2 ")
OR
(segid " " and resid "31 " and name "HG1 ")
)
3.300 3.300 0.000 peak 7302 weight 0.10000E+01 volume -0.23410E+01 ppm1 1.987 ppm2 2.460
ASSI (
(segid " " and resid "55 " and name "HB1 ")
)(
(segid " " and resid "55 " and name "HB2 ")
)
2.700 2.700 0.000 peak 7920 weight 0.10000E+01 volume 0.46010E+01 ppm1 1.974 ppm2 1.787
ASSI (
(segid " " and resid "55 " and name "HB2 ")
)(
(segid " " and resid "55 " and name "HG2 ")
)
5.000 5.000 0.000 peak 7935 weight 0.10000E+01 volume -0.69100E+00 ppm1 1.792 ppm2 2.243
ASSI (
(segid " " and resid "55 " and name "HB1 ")
)(
(segid " " and resid "55 " and name "HG2 ")
)
5.000 5.000 0.000 peak 7936 weight 0.10000E+01 volume -0.69400E+00 ppm1 1.974 ppm2 2.243
ASSI (
(segid " " and resid "55 " and name "HB2 ")
)(
(segid " " and resid "55 " and name "HG1 ")
)
5.000 5.000 0.000 peak 7927 weight 0.10000E+01 volume -0.65600E+00 ppm1 1.787 ppm2 2.457
ASSI (
(segid " " and resid "55 " and name "HB2 ")
)(
(segid " " and resid "57 " and name "HD1 ")
)
5.000 5.000 0.000 peak 7976 weight 0.10000E+01 volume 0.53500E+00 ppm1 1.791 ppm2 7.623
ASSI (
(segid " " and resid "55 " and name "HB1 ")
)(
(segid " " and resid "55 " and name "HG1 ")
)
5.000 5.000 0.000 peak 7928 weight 0.10000E+01 volume -0.55800E+00 ppm1 1.970 ppm2 2.457
ASSI (
(segid " " and resid "0 " and name "HG1 ")
)(
(segid " " and resid "0 " and name "HB2 ")
OR
(segid " " and resid "0 " and name "HB1 ")
)
5.000 5.000 0.000 peak 2806 weight 0.10000E+01 volume -0.47900E+00 ppm1 2.501 ppm2 2.072
ASSI (
(segid " " and resid "0 " and name "HG2 ")
)(
(segid " " and resid "0 " and name "HB2 ")
OR
(segid " " and resid "0 " and name "HB1 ")
)
5.000 5.000 0.000 peak 2805 weight 0.10000E+01 volume -0.45700E+00 ppm1 2.434 ppm2 2.072
ASSI (
(segid " " and resid "0 " and name "HG1 ")
)(
(segid " " and resid "0 " and name "HG2 ")
)
2.700 2.700 0.000 peak 8381 weight 0.10000E+01 volume 0.13097E+02 ppm1 2.502 ppm2 2.433
ASSI (
(segid " " and resid "74 " and name "HB2 ")
)(
(segid " " and resid "74 " and name "HG2 ")
OR
(segid " " and resid "74 " and name "HG1 ")
)
2.700 2.700 0.000 peak 8634 weight 0.10000E+01 volume 0.42420E+01 ppm1 1.781 ppm2 1.607
ASSI (
(segid " " and resid "74 " and name "HB1 ")
)(
(segid " " and resid "74 " and name "HG2 ")
OR
(segid " " and resid "74 " and name "HG1 ")
)
2.700 2.700 0.000 peak 8633 weight 0.10000E+01 volume 0.39700E+01 ppm1 1.850 ppm2 1.607
ASSI (
(segid " " and resid "58 " and name "HB ")
)(
(segid " " and resid "58 " and name "HA ")
)
5.000 5.000 0.000 peak 8038 weight 0.10000E+01 volume 0.37200E+00 ppm1 1.714 ppm2 2.565
ASSI (
(segid " " and resid "58 " and name "HB ")
)(
(segid " " and resid "53 " and name "HA ")
)
5.000 5.000 0.000 peak 7859 weight 0.10000E+01 volume 0.48100E+00 ppm1 1.707 ppm2 3.909
ASSI (
(segid " " and resid "47 " and name "HB1 ")
)(
(segid " " and resid "47 " and name "HA ")
)
5.000 5.000 0.000 peak 7689 weight 0.10000E+01 volume -0.48300E+00 ppm1 1.716 ppm2 4.413
ASSI (
(segid " " and resid "47 " and name "HB2 ")
)(
(segid " " and resid "43 " and name "HG23")
OR
(segid " " and resid "43 " and name "HG22")
OR
(segid " " and resid "43 " and name "HG21")
)
6.000 6.000 0.000 peak 2436 weight 0.10000E+01 volume 0.13800E+00 ppm1 1.616 ppm2 1.355
ASSI (
(segid " " and resid "47 " and name "HB1 ")
)(
(segid " " and resid "47 " and name "HB2 ")
)
2.700 2.700 0.000 peak 7704 weight 0.10000E+01 volume 0.88080E+01 ppm1 1.713 ppm2 1.613
ASSI (
(segid " " and resid "47 " and name "HB1 ")
)(
(segid " " and resid "49 " and name "HE2 ")
OR
(segid " " and resid "49 " and name "HE1 ")
)
6.000 6.000 0.000 peak 8664 weight 0.10000E+01 volume 0.24200E+00 ppm1 1.718 ppm2 7.223
ASSI (
(segid " " and resid "21 " and name "HB ")
)(
(segid " " and resid "20 " and name "HA ")
)
6.000 6.000 0.000 peak 3547 weight 0.10000E+01 volume 0.94000E-01 ppm1 1.936 ppm2 4.124
ASSI (
(segid " " and resid "21 " and name "HB ")
)(
(segid " " and resid "61 " and name "HB3 ")
OR
(segid " " and resid "61 " and name "HB2 ")
OR
(segid " " and resid "61 " and name "HB1 ")
)
6.000 6.000 0.000 peak 3152 weight 0.10000E+01 volume 0.13600E+00 ppm1 1.936 ppm2 1.423
ASSI (
(segid " " and resid "21 " and name "HB ")
)(
(segid " " and resid "21 " and name "HA ")
)
5.000 5.000 0.000 peak 7011 weight 0.10000E+01 volume 0.10090E+01 ppm1 1.941 ppm2 3.665
ASSI (
(segid " " and resid "21 " and name "HB ")
)(
(segid " " and resid "21 " and name "HG13")
OR
(segid " " and resid "21 " and name "HG12")
OR
(segid " " and resid "21 " and name "HG11")
)
3.300 3.300 0.000 peak 7021 weight 0.10000E+01 volume 0.15640E+01 ppm1 1.937 ppm2 0.803
ASSI (
(segid " " and resid "21 " and name "HB ")
)(
(segid " " and resid "64 " and name "HD2 ")
)
6.000 6.000 0.000 peak 8408 weight 0.10000E+01 volume 0.18900E+00 ppm1 1.938 ppm2 6.936
ASSI (
(segid " " and resid "21 " and name "HB ")
)(
(segid " " and resid "24 " and name "HD13")
OR
(segid " " and resid "24 " and name "HD12")
OR
(segid " " and resid "24 " and name "HD11")
)
5.000 5.000 0.000 peak 7123 weight 0.10000E+01 volume 0.31200E+00 ppm1 1.932 ppm2 0.993
ASSI (
(segid " " and resid "53 " and name "HB2 ")
)(
(segid " " and resid "39 " and name "HD13")
OR
(segid " " and resid "39 " and name "HD12")
OR
(segid " " and resid "39 " and name "HD11")
)
6.000 6.000 0.000 peak 7416 weight 0.10000E+01 volume 0.21500E+00 ppm1 1.888 ppm2 0.669
ASSI (
(segid " " and resid "59 " and name "HB1 ")
)(
(segid " " and resid "59 " and name "HA ")
)
5.000 5.000 0.000 peak 8091 weight 0.10000E+01 volume 0.10350E+01 ppm1 1.792 ppm2 3.787
ASSI (
(segid " " and resid "59 " and name "HB2 ")
)(
(segid " " and resid "59 " and name "HA ")
)
5.000 5.000 0.000 peak 8090 weight 0.10000E+01 volume 0.14170E+01 ppm1 1.712 ppm2 3.787
ASSI (
(segid " " and resid "59 " and name "HB2 ")
)(
(segid " " and resid "56 " and name "HA ")
)
5.000 5.000 0.000 peak 7945 weight 0.10000E+01 volume -0.82700E+00 ppm1 1.719 ppm2 3.608
ASSI (
(segid " " and resid "53 " and name "HB1 ")
)(
(segid " " and resid "53 " and name "HD2 ")
OR
(segid " " and resid "53 " and name "HD1 ")
)
5.000 5.000 0.000 peak 7893 weight 0.10000E+01 volume -0.53500E+00 ppm1 2.004 ppm2 4.048
ASSI (
(segid " " and resid "53 " and name "HB1 ")
)(
(segid " " and resid "39 " and name "HD13")
OR
(segid " " and resid "39 " and name "HD12")
OR
(segid " " and resid "39 " and name "HD11")
)
5.000 5.000 0.000 peak 7417 weight 0.10000E+01 volume 0.40000E+00 ppm1 2.019 ppm2 0.669
ASSI (
(segid " " and resid "59 " and name "HB1 ")
)(
(segid " " and resid "56 " and name "HA ")
)
5.000 5.000 0.000 peak 7946 weight 0.10000E+01 volume -0.71900E+00 ppm1 1.784 ppm2 3.608
ASSI (
(segid " " and resid "53 " and name "HB2 ")
)(
(segid " " and resid "53 " and name "HD2 ")
OR
(segid " " and resid "53 " and name "HD1 ")
)
5.000 5.000 0.000 peak 7892 weight 0.10000E+01 volume -0.57700E+00 ppm1 1.883 ppm2 4.048
ASSI (
(segid " " and resid "20 " and name "HB1 ")
)(
(segid " " and resid "20 " and name "HB2 ")
)
3.300 3.300 0.000 peak 6979 weight 0.10000E+01 volume 0.23860E+01 ppm1 2.279 ppm2 1.757
ASSI (
(segid " " and resid "20 " and name "HB2 ")
)(
(segid " " and resid "20 " and name "HD1 ")
)
6.000 6.000 0.000 peak 7663 weight 0.10000E+01 volume -0.27100E+00 ppm1 1.766 ppm2 3.603
ASSI (
(segid " " and resid "20 " and name "HB1 ")
)(
(segid " " and resid "20 " and name "HD2 ")
)
5.000 5.000 0.000 peak 7679 weight 0.10000E+01 volume -0.30700E+00 ppm1 2.275 ppm2 3.444
ASSI (
(segid " " and resid "20 " and name "HB2 ")
)(
(segid " " and resid "20 " and name "HD2 ")
)
5.000 5.000 0.000 peak 7678 weight 0.10000E+01 volume -0.42700E+00 ppm1 1.764 ppm2 3.444
ASSI (
(segid " " and resid "20 " and name "HB1 ")
)(
(segid " " and resid "20 " and name "HA ")
)
5.000 5.000 0.000 peak 6956 weight 0.10000E+01 volume 0.61200E+00 ppm1 2.275 ppm2 4.125
ASSI (
(segid " " and resid "20 " and name "HB2 ")
)(
(segid " " and resid "23 " and name "HB3 ")
OR
(segid " " and resid "23 " and name "HB2 ")
OR
(segid " " and resid "23 " and name "HB1 ")
)
6.000 6.000 0.000 peak 3947 weight 0.10000E+01 volume 0.27400E+00 ppm1 1.762 ppm2 1.339
ASSI (
(segid " " and resid "20 " and name "HB2 ")
)(
(segid " " and resid "20 " and name "HA ")
)
5.000 5.000 0.000 peak 6950 weight 0.10000E+01 volume 0.33000E+00 ppm1 1.771 ppm2 4.125
ASSI (
(segid " " and resid "26 " and name "HB2 ")
)(
(segid " " and resid "26 " and name "HD2 ")
)
6.000 6.000 0.000 peak 7207 weight 0.10000E+01 volume 0.14400E+00 ppm1 3.143 ppm2 7.294
ASSI (
(segid " " and resid "26 " and name "HB2 ")
)(
(segid " " and resid "26 " and name "HB1 ")
)
2.700 2.700 0.000 peak 7199 weight 0.10000E+01 volume 0.41400E+01 ppm1 3.144 ppm2 3.347
ASSI (
(segid " " and resid "18 " and name "HB1 ")
)(
(segid " " and resid "18 " and name "HB2 ")
)
3.300 3.300 0.000 peak 6853 weight 0.10000E+01 volume 0.21490E+01 ppm1 0.778 ppm2 0.441
ASSI (
(segid " " and resid "18 " and name "HB2 ")
)(
(segid " " and resid "18 " and name "HA ")
)
5.000 5.000 0.000 peak 6833 weight 0.10000E+01 volume -0.86000E+00 ppm1 0.431 ppm2 0.675
ASSI (
(segid " " and resid "18 " and name "HB1 ")
)(
(segid " " and resid "17 " and name "HB2 ")
OR
(segid " " and resid "17 " and name "HB1 ")
)
6.000 6.000 0.000 peak 6826 weight 0.10000E+01 volume 0.85000E-01 ppm1 0.770 ppm2 3.806
ASSI (
(segid " " and resid "18 " and name "HB2 ")
)(
(segid " " and resid "17 " and name "HB2 ")
OR
(segid " " and resid "17 " and name "HB1 ")
)
6.000 6.000 0.000 peak 6824 weight 0.10000E+01 volume 0.62000E-01 ppm1 0.444 ppm2 3.805
ASSI (
(segid " " and resid "26 " and name "HB1 ")
)(
(segid " " and resid "26 " and name "HA ")
)
5.000 5.000 0.000 peak 7192 weight 0.10000E+01 volume -0.96800E+00 ppm1 3.349 ppm2 5.004
ASSI (
(segid " " and resid "26 " and name "HB2 ")
)(
(segid " " and resid "26 " and name "HA ")
)
5.000 5.000 0.000 peak 7191 weight 0.10000E+01 volume -0.85600E+00 ppm1 3.145 ppm2 4.998
ASSI (
(segid " " and resid "28 " and name "HB1 ")
)(
(segid " " and resid "28 " and name "HA ")
)
5.000 5.000 0.000 peak 7270 weight 0.10000E+01 volume -0.97900E+00 ppm1 2.005 ppm2 4.482
ASSI (
(segid " " and resid "5 " and name "HB ")
)(
(segid " " and resid "5 " and name "HG13")
OR
(segid " " and resid "5 " and name "HG12")
OR
(segid " " and resid "5 " and name "HG11")
)
3.300 3.300 0.000 peak 2811 weight 0.10000E+01 volume 0.15500E+01 ppm1 2.033 ppm2 0.882
ASSI (
(segid " " and resid "5 " and name "HB ")
)(
(segid " " and resid "5 " and name "HA ")
)
5.000 5.000 0.000 peak 2808 weight 0.10000E+01 volume 0.57500E+00 ppm1 2.037 ppm2 4.173
ASSI (
(segid " " and resid "28 " and name "HG1 ")
)(
(segid " " and resid "40 " and name "HB ")
)
6.000 6.000 0.000 peak 1812 weight 0.10000E+01 volume -0.26100E+00 ppm1 2.291 ppm2 1.975
ASSI (
(segid " " and resid "28 " and name "HG2 ")
)(
(segid " " and resid "28 " and name "HA ")
)
5.000 5.000 0.000 peak 7271 weight 0.10000E+01 volume -0.70500E+00 ppm1 2.148 ppm2 4.477
ASSI (
(segid " " and resid "7 " and name "HB2 ")
)(
(segid " " and resid "7 " and name "HA ")
)
5.000 5.000 0.000 peak 8616 weight 0.10000E+01 volume -0.65700E+00 ppm1 1.666 ppm2 4.242
ASSI (
(segid " " and resid "42 " and name "HB2 ")
)(
(segid " " and resid "42 " and name "HA ")
)
5.000 5.000 0.000 peak 7573 weight 0.10000E+01 volume -0.31300E+00 ppm1 1.778 ppm2 5.626
ASSI (
(segid " " and resid "7 " and name "HB1 ")
)(
(segid " " and resid "7 " and name "HA ")
)
5.000 5.000 0.000 peak 8617 weight 0.10000E+01 volume -0.73800E+00 ppm1 1.724 ppm2 4.242
ASSI (
(segid " " and resid "42 " and name "HB1 ")
)(
(segid " " and resid "42 " and name "HA ")
)
6.000 6.000 0.000 peak 7574 weight 0.10000E+01 volume -0.20800E+00 ppm1 1.959 ppm2 5.626
ASSI (
(segid " " and resid "5 " and name "HB ")
)(
(segid " " and resid "0 " and name "HG1 ")
)
5.000 5.000 0.000 peak 2804 weight 0.10000E+01 volume -0.81100E+00 ppm1 2.076 ppm2 2.503
ASSI (
(segid " " and resid "42 " and name "HB2 ")
)(
(segid " " and resid "42 " and name "HG2 ")
)
6.000 6.000 0.000 peak 7587 weight 0.10000E+01 volume -0.28600E+00 ppm1 1.771 ppm2 2.094
ASSI (
(segid " " and resid "28 " and name "HG2 ")
)(
(segid " " and resid "40 " and name "HG23")
OR
(segid " " and resid "40 " and name "HG22")
OR
(segid " " and resid "40 " and name "HG21")
)
6.000 6.000 0.000 peak 7474 weight 0.10000E+01 volume 0.14600E+00 ppm1 2.151 ppm2 0.833
ASSI (
(segid " " and resid "28 " and name "HG1 ")
)(
(segid " " and resid "40 " and name "HG23")
OR
(segid " " and resid "40 " and name "HG22")
OR
(segid " " and resid "40 " and name "HG21")
)
6.000 6.000 0.000 peak 7475 weight 0.10000E+01 volume 0.10400E+00 ppm1 2.290 ppm2 0.833
ASSI (
(segid " " and resid "42 " and name "HB2 ")
)(
(segid " " and resid "42 " and name "HG1 ")
)
6.000 6.000 0.000 peak 7580 weight 0.10000E+01 volume -0.19500E+00 ppm1 1.769 ppm2 2.721
ASSI (
(segid " " and resid "5 " and name "HB ")
)(
(segid " " and resid "0 " and name "HG2 ")
)
5.000 5.000 0.000 peak 2803 weight 0.10000E+01 volume -0.38800E+00 ppm1 2.075 ppm2 2.433
ASSI (
(segid " " and resid "15 " and name "HB2 ")
)(
(segid " " and resid "15 " and name "HA ")
)
6.000 6.000 0.000 peak 3429 weight 0.10000E+01 volume -0.24500E+00 ppm1 2.147 ppm2 4.821
ASSI (
(segid " " and resid "28 " and name "HG1 ")
)(
(segid " " and resid "28 " and name "HA ")
)
6.000 6.000 0.000 peak 7272 weight 0.10000E+01 volume -0.26300E+00 ppm1 2.291 ppm2 4.477
ASSI (
(segid " " and resid "15 " and name "HB1 ")
)(
(segid " " and resid "15 " and name "HA ")
)
6.000 6.000 0.000 peak 3431 weight 0.10000E+01 volume -0.20200E+00 ppm1 2.280 ppm2 4.821
ASSI (
(segid " " and resid "56 " and name "HG2 ")
)(
(segid " " and resid "56 " and name "HA ")
)
5.000 5.000 0.000 peak 7949 weight 0.10000E+01 volume -0.54900E+00 ppm1 2.400 ppm2 3.608
ASSI (
(segid " " and resid "42 " and name "HB1 ")
)(
(segid " " and resid "42 " and name "HG1 ")
)
6.000 6.000 0.000 peak 7581 weight 0.10000E+01 volume -0.21200E+00 ppm1 1.961 ppm2 2.721
ASSI (
(segid " " and resid "56 " and name "HG2 ")
OR
(segid " " and resid "56 " and name "HG1 ")
)(
(segid " " and resid "57 " and name "HA ")
)
6.000 6.000 0.000 peak 7960 weight 0.10000E+01 volume -0.91000E-01 ppm1 2.395 ppm2 4.450
ASSI (
(segid " " and resid "42 " and name "HB1 ")
)(
(segid " " and resid "42 " and name "HG2 ")
)
5.000 5.000 0.000 peak 7588 weight 0.10000E+01 volume -0.31100E+00 ppm1 1.953 ppm2 2.094
ASSI (
(segid " " and resid "29 " and name "HG2 ")
OR
(segid " " and resid "29 " and name "HG1 ")
)(
(segid " " and resid "29 " and name "HB1 ")
)
2.700 2.700 0.000 peak 8592 weight 0.10000E+01 volume -0.37280E+01 ppm1 2.467 ppm2 2.170
ASSI (
(segid " " and resid "29 " and name "HG2 ")
OR
(segid " " and resid "29 " and name "HG1 ")
)(
(segid " " and resid "39 " and name "HD13")
OR
(segid " " and resid "39 " and name "HD12")
OR
(segid " " and resid "39 " and name "HD11")
)
5.000 5.000 0.000 peak 7422 weight 0.10000E+01 volume -0.49700E+00 ppm1 2.466 ppm2 0.677
ASSI (
(segid " " and resid "29 " and name "HG2 ")
OR
(segid " " and resid "29 " and name "HG1 ")
)(
(segid " " and resid "29 " and name "HA ")
)
5.000 5.000 0.000 peak 8589 weight 0.10000E+01 volume 0.79800E+00 ppm1 2.468 ppm2 4.509
ASSI (
(segid " " and resid "15 " and name "HG1 ")
)(
(segid " " and resid "15 " and name "HG2 ")
)
3.300 3.300 0.000 peak 6732 weight 0.10000E+01 volume 0.21730E+01 ppm1 2.874 ppm2 2.549
ASSI (
(segid " " and resid "36 " and name "HB1 ")
)(
(segid " " and resid "36 " and name "HA ")
)
5.000 5.000 0.000 peak 7330 weight 0.10000E+01 volume 0.10020E+01 ppm1 1.677 ppm2 4.051
ASSI (
(segid " " and resid "15 " and name "HG1 ")
)(
(segid " " and resid "52 " and name "HB2 ")
)
5.000 5.000 0.000 peak 7851 weight 0.10000E+01 volume 0.32700E+00 ppm1 2.875 ppm2 2.449
ASSI (
(segid " " and resid "36 " and name "HB2 ")
)(
(segid " " and resid "36 " and name "HA ")
)
5.000 5.000 0.000 peak 7329 weight 0.10000E+01 volume 0.61500E+00 ppm1 1.352 ppm2 4.051
ASSI (
(segid " " and resid "62 " and name "HB2 ")
)(
(segid " " and resid "62 " and name "HB1 ")
)
3.300 3.300 0.000 peak 8184 weight 0.10000E+01 volume 0.22500E+01 ppm1 1.854 ppm2 1.516
ASSI (
(segid " " and resid "15 " and name "HG2 ")
)(
(segid " " and resid "15 " and name "HA ")
)
6.000 6.000 0.000 peak 3436 weight 0.10000E+01 volume 0.23700E+00 ppm1 2.547 ppm2 4.821
ASSI (
(segid " " and resid "15 " and name "HG1 ")
)(
(segid " " and resid "15 " and name "HA ")
)
6.000 6.000 0.000 peak 3458 weight 0.10000E+01 volume 0.20800E+00 ppm1 2.874 ppm2 4.821
ASSI (
(segid " " and resid "62 " and name "HB2 ")
)(
(segid " " and resid "62 " and name "HA ")
)
5.000 5.000 0.000 peak 8643 weight 0.10000E+01 volume -0.44100E+00 ppm1 1.861 ppm2 3.358
ASSI (
(segid " " and resid "36 " and name "HB1 ")
)(
(segid " " and resid "36 " and name "HB2 ")
)
3.300 3.300 0.000 peak 7340 weight 0.10000E+01 volume 0.27380E+01 ppm1 1.676 ppm2 1.351
ASSI (
(segid " " and resid "62 " and name "HB1 ")
)(
(segid " " and resid "59 " and name "HA ")
)
6.000 6.000 0.000 peak 8085 weight 0.10000E+01 volume -0.16700E+00 ppm1 1.514 ppm2 3.791
ASSI (
(segid " " and resid "62 " and name "HB1 ")
)(
(segid " " and resid "62 " and name "HA ")
)
5.000 5.000 0.000 peak 8641 weight 0.10000E+01 volume -0.45400E+00 ppm1 1.520 ppm2 3.361
ASSI (
(segid " " and resid "63 " and name "HG1 ")
)(
(segid " " and resid "63 " and name "HA ")
)
5.000 5.000 0.000 peak 8225 weight 0.10000E+01 volume 0.32400E+00 ppm1 2.511 ppm2 4.061
ASSI (
(segid " " and resid "63 " and name "HG2 ")
)(
(segid " " and resid "63 " and name "HA ")
)
5.000 5.000 0.000 peak 8224 weight 0.10000E+01 volume 0.63300E+00 ppm1 2.308 ppm2 4.061
ASSI (
(segid " " and resid "63 " and name "HG1 ")
)(
(segid " " and resid "63 " and name "HB2 ")
OR
(segid " " and resid "63 " and name "HB1 ")
)
3.300 3.300 0.000 peak 8230 weight 0.10000E+01 volume -0.22510E+01 ppm1 2.514 ppm2 2.131
ASSI (
(segid " " and resid "14 " and name "HB1 ")
)(
(segid " " and resid "14 " and name "HA ")
)
5.000 5.000 0.000 peak 6696 weight 0.10000E+01 volume 0.10550E+01 ppm1 1.842 ppm2 4.481
ASSI (
(segid " " and resid "14 " and name "HB2 ")
)(
(segid " " and resid "14 " and name "HA ")
)
5.000 5.000 0.000 peak 6695 weight 0.10000E+01 volume 0.10150E+01 ppm1 1.778 ppm2 4.481
ASSI (
(segid " " and resid "31 " and name "HG2 ")
OR
(segid " " and resid "31 " and name "HG1 ")
)(
(segid " " and resid "31 " and name "HB1 ")
)
2.700 2.700 0.000 peak 7297 weight 0.10000E+01 volume -0.34040E+01 ppm1 2.464 ppm2 2.194
ASSI (
(segid " " and resid "45 " and name "HG2 ")
)(
(segid " " and resid "45 " and name "HA ")
)
5.000 5.000 0.000 peak 7643 weight 0.10000E+01 volume 0.13470E+01 ppm1 2.367 ppm2 4.268
ASSI (
(segid " " and resid "45 " and name "HG2 ")
)(
(segid " " and resid "45 " and name "HB2 ")
)
5.000 5.000 0.000 peak 7647 weight 0.10000E+01 volume -0.12910E+01 ppm1 2.359 ppm2 1.794
ASSI (
(segid " " and resid "45 " and name "HG1 ")
)(
(segid " " and resid "45 " and name "HB2 ")
)
5.000 5.000 0.000 peak 7648 weight 0.10000E+01 volume -0.10380E+01 ppm1 2.425 ppm2 1.794
ASSI (
(segid " " and resid "42 " and name "HG1 ")
)(
(segid " " and resid "42 " and name "HG2 ")
)
5.000 5.000 0.000 peak 7589 weight 0.10000E+01 volume 0.14210E+01 ppm1 2.722 ppm2 2.094
ASSI (
(segid " " and resid "42 " and name "HG2 ")
)(
(segid " " and resid "42 " and name "HA ")
)
5.000 5.000 0.000 peak 7575 weight 0.10000E+01 volume 0.46800E+00 ppm1 2.094 ppm2 5.626
ASSI (
(segid " " and resid "42 " and name "HG1 ")
)(
(segid " " and resid "46 " and name "HA ")
)
5.000 5.000 0.000 peak 2653 weight 0.10000E+01 volume 0.56300E+00 ppm1 2.719 ppm2 4.404
ASSI (
(segid " " and resid "42 " and name "HG1 ")
)(
(segid " " and resid "42 " and name "HA ")
)
5.000 5.000 0.000 peak 7576 weight 0.10000E+01 volume 0.41000E+00 ppm1 2.723 ppm2 5.626
ASSI (
(segid " " and resid "42 " and name "HG2 ")
)(
(segid " " and resid "46 " and name "HA ")
)
5.000 5.000 0.000 peak 2648 weight 0.10000E+01 volume 0.42400E+00 ppm1 2.096 ppm2 4.404
ASSI (
(segid " " and resid "40 " and name "HB ")
)(
(segid " " and resid "40 " and name "HA ")
)
5.000 5.000 0.000 peak 7447 weight 0.10000E+01 volume 0.39800E+00 ppm1 1.977 ppm2 4.911
ASSI (
(segid " " and resid "40 " and name "HB ")
)(
(segid " " and resid "40 " and name "HG23")
OR
(segid " " and resid "40 " and name "HG22")
OR
(segid " " and resid "40 " and name "HG21")
)
3.300 3.300 0.000 peak 7473 weight 0.10000E+01 volume -0.19970E+01 ppm1 1.973 ppm2 0.833
ASSI (
(segid " " and resid "55 " and name "HG2 ")
)(
(segid " " and resid "55 " and name "HA ")
)
5.000 5.000 0.000 peak 7913 weight 0.10000E+01 volume 0.72400E+00 ppm1 2.244 ppm2 4.151
ASSI (
(segid " " and resid "55 " and name "HG2 ")
)(
(segid " " and resid "52 " and name "HB1 ")
)
5.000 5.000 0.000 peak 7843 weight 0.10000E+01 volume 0.36600E+00 ppm1 2.246 ppm2 3.052
ASSI (
(segid " " and resid "55 " and name "HG1 ")
)(
(segid " " and resid "52 " and name "HB1 ")
)
5.000 5.000 0.000 peak 7844 weight 0.10000E+01 volume 0.51000E+00 ppm1 2.455 ppm2 3.052
ASSI (
(segid " " and resid "55 " and name "HG1 ")
)(
(segid " " and resid "55 " and name "HA ")
)
5.000 5.000 0.000 peak 7912 weight 0.10000E+01 volume 0.33700E+00 ppm1 2.459 ppm2 4.151
ASSI (
(segid " " and resid "55 " and name "HG1 ")
)(
(segid " " and resid "55 " and name "HG2 ")
)
2.700 2.700 0.000 peak 7938 weight 0.10000E+01 volume 0.33240E+01 ppm1 2.459 ppm2 2.243
ASSI (
(segid " " and resid "55 " and name "HG2 ")
)(
(segid " " and resid "58 " and name "HG23")
OR
(segid " " and resid "58 " and name "HG22")
OR
(segid " " and resid "58 " and name "HG21")
)
6.000 6.000 0.000 peak 2205 weight 0.10000E+01 volume -0.15400E+00 ppm1 2.247 ppm2 -0.831
ASSI (
(segid " " and resid "55 " and name "HG2 ")
)(
(segid " " and resid "57 " and name "HD1 ")
)
6.000 6.000 0.000 peak 7978 weight 0.10000E+01 volume -0.11200E+00 ppm1 2.244 ppm2 7.611
ASSI (
(segid " " and resid "55 " and name "HG2 ")
)(
(segid " " and resid "52 " and name "HB2 ")
)
6.000 6.000 0.000 peak 7847 weight 0.10000E+01 volume 0.11100E+00 ppm1 2.245 ppm2 2.449
ASSI (
(segid " " and resid "55 " and name "HG1 ")
)(
(segid " " and resid "57 " and name "HD1 ")
)
6.000 6.000 0.000 peak 7979 weight 0.10000E+01 volume -0.52000E-01 ppm1 2.460 ppm2 7.605
ASSI (
(segid " " and resid "39 " and name "HB ")
)(
(segid " " and resid "39 " and name "HA ")
)
5.000 5.000 0.000 peak 7389 weight 0.10000E+01 volume 0.47000E+00 ppm1 1.700 ppm2 4.492
ASSI (
(segid " " and resid "39 " and name "HB ")
)(
(segid " " and resid "39 " and name "HD13")
OR
(segid " " and resid "39 " and name "HD12")
OR
(segid " " and resid "39 " and name "HD11")
)
5.000 5.000 0.000 peak 7411 weight 0.10000E+01 volume -0.38500E+00 ppm1 1.702 ppm2 0.681
ASSI (
(segid " " and resid "30 " and name "HB1 ")
)(
(segid " " and resid "30 " and name "HA ")
)
5.000 5.000 0.000 peak 3468 weight 0.10000E+01 volume 0.46700E+00 ppm1 2.833 ppm2 4.734
ASSI (
(segid " " and resid "30 " and name "HB2 ")
)(
(segid " " and resid "30 " and name "HA ")
)
5.000 5.000 0.000 peak 3467 weight 0.10000E+01 volume 0.45300E+00 ppm1 2.711 ppm2 4.734
ASSI (
(segid " " and resid "34 " and name "HB1 ")
)(
(segid " " and resid "8 " and name "HB1 ")
)
6.000 6.000 0.000 peak 8437 weight 0.10000E+01 volume 0.24700E+00 ppm1 3.818 ppm2 2.932
ASSI (
(segid " " and resid "34 " and name "HB1 ")
)(
(segid " " and resid "34 " and name "HB2 ")
)
3.300 3.300 0.000 peak 7323 weight 0.10000E+01 volume 0.18870E+01 ppm1 3.822 ppm2 2.992
ASSI (
(segid " " and resid "34 " and name "HB2 ")
)(
(segid " " and resid "11 " and name "HA ")
)
6.000 6.000 0.000 peak 6668 weight 0.10000E+01 volume -0.28200E+00 ppm1 2.997 ppm2 4.484
ASSI (
(segid " " and resid "34 " and name "HB1 ")
)(
(segid " " and resid "11 " and name "HA ")
)
5.000 5.000 0.000 peak 6669 weight 0.10000E+01 volume -0.55800E+00 ppm1 3.817 ppm2 4.481
ASSI (
(segid " " and resid "34 " and name "HB2 ")
)(
(segid " " and resid "34 " and name "HA ")
)
5.000 5.000 0.000 peak 7311 weight 0.10000E+01 volume 0.12700E+01 ppm1 2.993 ppm2 5.035
ASSI (
(segid " " and resid "34 " and name "HB1 ")
)(
(segid " " and resid "8 " and name "HB2 ")
)
5.000 5.000 0.000 peak 6766 weight 0.10000E+01 volume 0.35400E+00 ppm1 3.814 ppm2 2.626
ASSI (
(segid " " and resid "66 " and name "HB1 ")
)(
(segid " " and resid "66 " and name "HA ")
)
5.000 5.000 0.000 peak 8307 weight 0.10000E+01 volume 0.56900E+00 ppm1 2.690 ppm2 4.528
ASSI (
(segid " " and resid "66 " and name "HB2 ")
)(
(segid " " and resid "66 " and name "HA ")
)
5.000 5.000 0.000 peak 8308 weight 0.10000E+01 volume 0.46600E+00 ppm1 2.897 ppm2 4.528
ASSI (
(segid " " and resid "66 " and name "HB2 ")
)(
(segid " " and resid "63 " and name "HA ")
)
5.000 5.000 0.000 peak 8227 weight 0.10000E+01 volume 0.57400E+00 ppm1 2.894 ppm2 4.061
ASSI (
(segid " " and resid "12 " and name "HB2 ")
)(
(segid " " and resid "12 " and name "HB1 ")
)
3.300 3.300 0.000 peak 6689 weight 0.10000E+01 volume 0.17190E+01 ppm1 3.032 ppm2 2.629
ASSI (
(segid " " and resid "66 " and name "HB1 ")
)(
(segid " " and resid "63 " and name "HA ")
)
5.000 5.000 0.000 peak 8226 weight 0.10000E+01 volume 0.46900E+00 ppm1 2.685 ppm2 4.061
ASSI (
(segid " " and resid "12 " and name "HB1 ")
)(
(segid " " and resid "12 " and name "HA ")
)
5.000 5.000 0.000 peak 6681 weight 0.10000E+01 volume 0.32400E+00 ppm1 2.627 ppm2 5.062
ASSI (
(segid " " and resid "12 " and name "HB2 ")
)(
(segid " " and resid "12 " and name "HA ")
)
5.000 5.000 0.000 peak 3648 weight 0.10000E+01 volume 0.47600E+00 ppm1 3.041 ppm2 5.057
ASSI (
(segid " " and resid "12 " and name "HB2 ")
)(
(segid " " and resid "50 " and name "HB1 ")
)
6.000 6.000 0.000 peak 7809 weight 0.10000E+01 volume 0.88000E-01 ppm1 3.027 ppm2 2.529
ASSI (
(segid " " and resid "12 " and name "HB2 ")
)(
(segid " " and resid "50 " and name "HB2 ")
)
6.000 6.000 0.000 peak 7804 weight 0.10000E+01 volume 0.15600E+00 ppm1 3.026 ppm2 3.698
ASSI (
(segid " " and resid "60 " and name "HB2 ")
OR
(segid " " and resid "60 " and name "HB1 ")
)(
(segid " " and resid "63 " and name "HB2 ")
OR
(segid " " and resid "63 " and name "HB1 ")
)
6.000 6.000 0.000 peak 8231 weight 0.10000E+01 volume -0.24100E+00 ppm1 2.689 ppm2 2.140
ASSI (
(segid " " and resid "60 " and name "HB2 ")
OR
(segid " " and resid "60 " and name "HB1 ")
)(
(segid " " and resid "60 " and name "HA ")
)
3.300 3.300 0.000 peak 8144 weight 0.10000E+01 volume 0.24390E+01 ppm1 2.691 ppm2 4.306
ASSI (
(segid " " and resid "60 " and name "HB2 ")
OR
(segid " " and resid "60 " and name "HB1 ")
)(
(segid " " and resid "57 " and name "HA ")
)
5.000 5.000 0.000 peak 7959 weight 0.10000E+01 volume 0.11590E+01 ppm1 2.695 ppm2 4.450
ASSI (
(segid " " and resid "10 " and name "HB ")
)(
(segid " " and resid "9 " and name "HB2 ")
)
6.000 6.000 0.000 peak 8441 weight 0.10000E+01 volume 0.10300E+00 ppm1 1.732 ppm2 2.706
ASSI (
(segid " " and resid "10 " and name "HB ")
)(
(segid " " and resid "10 " and name "HA ")
)
5.000 5.000 0.000 peak 6638 weight 0.10000E+01 volume -0.91200E+00 ppm1 1.732 ppm2 4.227
ASSI (
(segid " " and resid "25 " and name "HB ")
)(
(segid " " and resid "25 " and name "HD13")
OR
(segid " " and resid "25 " and name "HD12")
OR
(segid " " and resid "25 " and name "HD11")
)
3.300 3.300 0.000 peak 7182 weight 0.10000E+01 volume -0.23370E+01 ppm1 1.772 ppm2 0.699
ASSI (
(segid " " and resid "65 " and name "HB2 ")
)(
(segid " " and resid "27 " and name "HD2 ")
OR
(segid " " and resid "27 " and name "HD1 ")
)
5.000 5.000 0.000 peak 7245 weight 0.10000E+01 volume -0.74600E+00 ppm1 2.113 ppm2 6.711
ASSI (
(segid " " and resid "8 " and name "HB2 ")
)(
(segid " " and resid "34 " and name "HA ")
)
5.000 5.000 0.000 peak 3589 weight 0.10000E+01 volume 0.43200E+00 ppm1 2.626 ppm2 5.042
ASSI (
(segid " " and resid "8 " and name "HB1 ")
)(
(segid " " and resid "34 " and name "HA ")
)
6.000 6.000 0.000 peak 3587 weight 0.10000E+01 volume 0.24800E+00 ppm1 2.933 ppm2 5.038
ASSI (
(segid " " and resid "65 " and name "HB2 ")
)(
(segid " " and resid "65 " and name "HB1 ")
)
3.300 3.300 0.000 peak 8275 weight 0.10000E+01 volume 0.15870E+01 ppm1 2.112 ppm2 1.690
ASSI (
(segid " " and resid "25 " and name "HB ")
)(
(segid " " and resid "44 " and name "HA ")
)
5.000 5.000 0.000 peak 2821 weight 0.10000E+01 volume 0.30500E+00 ppm1 1.777 ppm2 3.775
ASSI (
(segid " " and resid "8 " and name "HB2 ")
)(
(segid " " and resid "8 " and name "HA ")
)
5.000 5.000 0.000 peak 6626 weight 0.10000E+01 volume 0.56600E+00 ppm1 2.622 ppm2 4.603
ASSI (
(segid " " and resid "25 " and name "HB ")
)(
(segid " " and resid "25 " and name "HA ")
)
3.300 3.300 0.000 peak 7147 weight 0.10000E+01 volume -0.18840E+01 ppm1 1.774 ppm2 4.686
ASSI (
(segid " " and resid "65 " and name "HB1 ")
)(
(segid " " and resid "65 " and name "HD13")
OR
(segid " " and resid "65 " and name "HD12")
OR
(segid " " and resid "65 " and name "HD11")
)
5.000 5.000 0.000 peak 8284 weight 0.10000E+01 volume -0.12140E+01 ppm1 1.686 ppm2 0.824
ASSI (
(segid " " and resid "8 " and name "HB1 ")
)(
(segid " " and resid "8 " and name "HA ")
)
5.000 5.000 0.000 peak 6627 weight 0.10000E+01 volume 0.75400E+00 ppm1 2.933 ppm2 4.604
ASSI (
(segid " " and resid "25 " and name "HB ")
)(
(segid " " and resid "25 " and name "HG12")
)
5.000 5.000 0.000 peak 7162 weight 0.10000E+01 volume -0.46000E+00 ppm1 1.770 ppm2 0.620
ASSI (
(segid " " and resid "65 " and name "HB1 ")
)(
(segid " " and resid "65 " and name "HA ")
)
5.000 5.000 0.000 peak 8255 weight 0.10000E+01 volume 0.85700E+00 ppm1 1.694 ppm2 4.030
ASSI (
(segid " " and resid "8 " and name "HB2 ")
)(
(segid " " and resid "8 " and name "HB1 ")
)
2.700 2.700 0.000 peak 6628 weight 0.10000E+01 volume 0.44870E+01 ppm1 2.622 ppm2 2.932
ASSI (
(segid " " and resid "65 " and name "HB2 ")
)(
(segid " " and resid "65 " and name "HA ")
)
5.000 5.000 0.000 peak 8259 weight 0.10000E+01 volume 0.67000E+00 ppm1 2.114 ppm2 4.030
ASSI (
(segid " " and resid "54 " and name "HE2 ")
OR
(segid " " and resid "54 " and name "HE1 ")
)(
(segid " " and resid "54 " and name "HB2 ")
OR
(segid " " and resid "54 " and name "HB1 ")
)
5.000 5.000 0.000 peak 7904 weight 0.10000E+01 volume -0.43900E+00 ppm1 2.961 ppm2 1.720
ASSI (
(segid " " and resid "18 " and name "HE2 ")
OR
(segid " " and resid "18 " and name "HE1 ")
)(
(segid " " and resid "18 " and name "HB1 ")
)
6.000 6.000 0.000 peak 6848 weight 0.10000E+01 volume -0.26200E+00 ppm1 2.751 ppm2 0.768
ASSI (
(segid " " and resid "18 " and name "HE2 ")
OR
(segid " " and resid "18 " and name "HE1 ")
)(
(segid " " and resid "18 " and name "HB2 ")
)
6.000 6.000 0.000 peak 6855 weight 0.10000E+01 volume -0.14600E+00 ppm1 2.749 ppm2 0.435
ASSI (
(segid " " and resid "59 " and name "HE2 ")
OR
(segid " " and resid "59 " and name "HE1 ")
)(
(segid " " and resid "54 " and name "HA ")
)
5.000 5.000 0.000 peak 7901 weight 0.10000E+01 volume 0.11890E+01 ppm1 2.802 ppm2 3.986
ASSI (
(segid " " and resid "59 " and name "HE2 ")
OR
(segid " " and resid "59 " and name "HE1 ")
)(
(segid " " and resid "59 " and name "HB2 ")
OR
(segid " " and resid "59 " and name "HB1 ")
)
5.000 5.000 0.000 peak 3079 weight 0.10000E+01 volume -0.68600E+00 ppm1 2.802 ppm2 1.748
ASSI (
(segid " " and resid "59 " and name "HE2 ")
OR
(segid " " and resid "59 " and name "HE1 ")
)(
(segid " " and resid "59 " and name "HD2 ")
)
3.300 3.300 0.000 peak 8133 weight 0.10000E+01 volume -0.15670E+01 ppm1 2.803 ppm2 1.407
ASSI (
(segid " " and resid "7 " and name "HE2 ")
OR
(segid " " and resid "7 " and name "HE1 ")
)(
(segid " " and resid "7 " and name "HG2 ")
OR
(segid " " and resid "7 " and name "HG1 ")
)
5.000 5.000 0.000 peak 6762 weight 0.10000E+01 volume -0.84600E+00 ppm1 2.912 ppm2 1.294
ASSI (
(segid " " and resid "59 " and name "HE2 ")
OR
(segid " " and resid "59 " and name "HE1 ")
)(
(segid " " and resid "56 " and name "HA ")
)
5.000 5.000 0.000 peak 7950 weight 0.10000E+01 volume 0.41600E+00 ppm1 2.801 ppm2 3.608
ASSI (
(segid " " and resid "7 " and name "HE2 ")
OR
(segid " " and resid "7 " and name "HE1 ")
)(
(segid " " and resid "7 " and name "HD2 ")
OR
(segid " " and resid "7 " and name "HD1 ")
)
5.000 5.000 0.000 peak 8433 weight 0.10000E+01 volume -0.56200E+00 ppm1 2.911 ppm2 1.597
ASSI (
(segid " " and resid "36 " and name "HE2 ")
OR
(segid " " and resid "36 " and name "HE1 ")
)(
(segid " " and resid "36 " and name "HD2 ")
OR
(segid " " and resid "36 " and name "HD1 ")
)
5.000 5.000 0.000 peak 7349 weight 0.10000E+01 volume -0.87400E+00 ppm1 2.995 ppm2 1.572
ASSI (
(segid " " and resid "36 " and name "HE2 ")
OR
(segid " " and resid "36 " and name "HE1 ")
)(
(segid " " and resid "36 " and name "HG1 ")
)
5.000 5.000 0.000 peak 7345 weight 0.10000E+01 volume -0.10200E+01 ppm1 2.985 ppm2 1.470
ASSI (
(segid " " and resid "36 " and name "HE2 ")
OR
(segid " " and resid "36 " and name "HE1 ")
)(
(segid " " and resid "36 " and name "HB1 ")
)
6.000 6.000 0.000 peak 7335 weight 0.10000E+01 volume 0.15000E+00 ppm1 2.984 ppm2 1.667
ASSI (
(segid " " and resid "27 " and name "HB2 ")
)(
(segid " " and resid "27 " and name "HA ")
)
5.000 5.000 0.000 peak 7213 weight 0.10000E+01 volume 0.48000E+00 ppm1 2.825 ppm2 5.903
ASSI (
(segid " " and resid "27 " and name "HB1 ")
)(
(segid " " and resid "27 " and name "HA ")
)
5.000 5.000 0.000 peak 7212 weight 0.10000E+01 volume 0.48700E+00 ppm1 2.560 ppm2 5.903
ASSI (
(segid " " and resid "27 " and name "HB2 ")
)(
(segid " " and resid "27 " and name "HB1 ")
)
3.300 3.300 0.000 peak 7228 weight 0.10000E+01 volume 0.17460E+01 ppm1 2.818 ppm2 2.556
ASSI (
(segid " " and resid "27 " and name "HB1 ")
)(
(segid " " and resid "27 " and name "HE2 ")
OR
(segid " " and resid "27 " and name "HE1 ")
)
6.000 6.000 0.000 peak 7266 weight 0.10000E+01 volume -0.11300E+00 ppm1 2.555 ppm2 6.799
ASSI (
(segid " " and resid "72 " and name "HB2 ")
)(
(segid " " and resid "72 " and name "HB1 ")
)
2.700 2.700 0.000 peak 3521 weight 0.10000E+01 volume 0.62310E+01 ppm1 1.623 ppm2 1.742
ASSI (
(segid " " and resid "72 " and name "HB1 ")
)(
(segid " " and resid "72 " and name "HD23")
OR
(segid " " and resid "72 " and name "HD22")
OR
(segid " " and resid "72 " and name "HD21")
)
5.000 5.000 0.000 peak 3297 weight 0.10000E+01 volume -0.60300E+00 ppm1 1.723 ppm2 0.867
ASSI (
(segid " " and resid "72 " and name "HB1 ")
)(
(segid " " and resid "72 " and name "HA ")
)
5.000 5.000 0.000 peak 8358 weight 0.10000E+01 volume 0.83800E+00 ppm1 1.737 ppm2 4.315
ASSI (
(segid " " and resid "72 " and name "HB2 ")
)(
(segid " " and resid "72 " and name "HA ")
)
5.000 5.000 0.000 peak 8357 weight 0.10000E+01 volume 0.72300E+00 ppm1 1.617 ppm2 4.315
ASSI (
(segid " " and resid "19 " and name "HB ")
)(
(segid " " and resid "18 " and name "HA ")
)
6.000 6.000 0.000 peak 6837 weight 0.10000E+01 volume 0.21600E+00 ppm1 1.319 ppm2 0.676
ASSI (
(segid " " and resid "19 " and name "HB ")
)(
(segid " " and resid "24 " and name "HD13")
OR
(segid " " and resid "24 " and name "HD12")
OR
(segid " " and resid "24 " and name "HD11")
)
5.000 5.000 0.000 peak 7120 weight 0.10000E+01 volume -0.34900E+00 ppm1 1.317 ppm2 0.993
ASSI (
(segid " " and resid "52 " and name "HB2 ")
)(
(segid " " and resid "51 " and name "HB3 ")
OR
(segid " " and resid "51 " and name "HB2 ")
OR
(segid " " and resid "51 " and name "HB1 ")
)
6.000 6.000 0.000 peak 7830 weight 0.10000E+01 volume -0.19200E+00 ppm1 2.451 ppm2 1.073
ASSI (
(segid " " and resid "19 " and name "HB ")
)(
(segid " " and resid "19 " and name "HA ")
)
5.000 5.000 0.000 peak 6890 weight 0.10000E+01 volume 0.40100E+00 ppm1 1.320 ppm2 4.143
ASSI (
(segid " " and resid "52 " and name "HB1 ")
)(
(segid " " and resid "58 " and name "HG23")
OR
(segid " " and resid "58 " and name "HG22")
OR
(segid " " and resid "58 " and name "HG21")
)
6.000 6.000 0.000 peak 2228 weight 0.10000E+01 volume -0.18400E+00 ppm1 3.054 ppm2 -0.842
ASSI (
(segid " " and resid "52 " and name "HB1 ")
)(
(segid " " and resid "53 " and name "HD2 ")
OR
(segid " " and resid "53 " and name "HD1 ")
)
6.000 6.000 0.000 peak 7896 weight 0.10000E+01 volume 0.27700E+00 ppm1 3.046 ppm2 4.026
ASSI (
(segid " " and resid "19 " and name "HB ")
)(
(segid " " and resid "19 " and name "HG12")
)
5.000 5.000 0.000 peak 6921 weight 0.10000E+01 volume -0.45300E+00 ppm1 1.319 ppm2 0.531
ASSI (
(segid " " and resid "52 " and name "HB1 ")
)(
(segid " " and resid "52 " and name "HB2 ")
)
3.300 3.300 0.000 peak 7850 weight 0.10000E+01 volume 0.27960E+01 ppm1 3.054 ppm2 2.449
ASSI (
(segid " " and resid "52 " and name "HB2 ")
)(
(segid " " and resid "53 " and name "HD2 ")
OR
(segid " " and resid "53 " and name "HD1 ")
)
6.000 6.000 0.000 peak 7895 weight 0.10000E+01 volume 0.26100E+00 ppm1 2.450 ppm2 4.048
ASSI (
(segid " " and resid "23 " and name "HB2 ")
OR
(segid " " and resid "23 " and name "HB1 ")
)(
(segid " " and resid "23 " and name "HA ")
)
3.300 3.300 0.000 peak 7053 weight 0.10000E+01 volume 0.25630E+01 ppm1 1.715 ppm2 4.247
ASSI (
(segid " " and resid "52 " and name "HB2 ")
)(
(segid " " and resid "52 " and name "HA ")
)
5.000 5.000 0.000 peak 2999 weight 0.10000E+01 volume 0.46600E+00 ppm1 2.450 ppm2 4.760
ASSI (
(segid " " and resid "52 " and name "HB1 ")
)(
(segid " " and resid "52 " and name "HA ")
)
5.000 5.000 0.000 peak 2998 weight 0.10000E+01 volume 0.43000E+00 ppm1 3.052 ppm2 4.760
ASSI (
(segid " " and resid "52 " and name "HB2 ")
)(
(segid " " and resid "55 " and name "HG1 ")
)
5.000 5.000 0.000 peak 7930 weight 0.10000E+01 volume 0.38100E+00 ppm1 2.455 ppm2 2.457
ASSI (
(segid " " and resid "23 " and name "HB2 ")
OR
(segid " " and resid "23 " and name "HB1 ")
)(
(segid " " and resid "43 " and name "HB ")
)
6.000 6.000 0.000 peak 3360 weight 0.10000E+01 volume -0.19200E+00 ppm1 1.708 ppm2 4.860
ASSI (
(segid " " and resid "23 " and name "HB2 ")
OR
(segid " " and resid "23 " and name "HB1 ")
)(
(segid " " and resid "23 " and name "HD23")
OR
(segid " " and resid "23 " and name "HD22")
OR
(segid " " and resid "23 " and name "HD21")
)
3.300 3.300 0.000 peak 3248 weight 0.10000E+01 volume -0.17610E+01 ppm1 1.705 ppm2 0.819
ASSI (
(segid " " and resid "23 " and name "HB2 ")
OR
(segid " " and resid "23 " and name "HB1 ")
)(
(segid " " and resid "23 " and name "HD13")
OR
(segid " " and resid "23 " and name "HD12")
OR
(segid " " and resid "23 " and name "HD11")
)
3.300 3.300 0.000 peak 3342 weight 0.10000E+01 volume -0.25110E+01 ppm1 1.706 ppm2 0.880
ASSI (
(segid " " and resid "47 " and name "HD2 ")
OR
(segid " " and resid "47 " and name "HD1 ")
)(
(segid " " and resid "47 " and name "HB1 ")
)
5.000 5.000 0.000 peak 7698 weight 0.10000E+01 volume -0.94800E+00 ppm1 3.169 ppm2 1.717
ASSI (
(segid " " and resid "47 " and name "HD2 ")
)(
(segid " " and resid "47 " and name "HB2 ")
)
5.000 5.000 0.000 peak 7705 weight 0.10000E+01 volume -0.71900E+00 ppm1 3.165 ppm2 1.613
ASSI (
(segid " " and resid "47 " and name "HD2 ")
OR
(segid " " and resid "47 " and name "HD1 ")
)(
(segid " " and resid "47 " and name "HA ")
)
5.000 5.000 0.000 peak 7690 weight 0.10000E+01 volume 0.41700E+00 ppm1 3.168 ppm2 4.413
ASSI (
(segid " " and resid "44 " and name "HD2 ")
OR
(segid " " and resid "44 " and name "HD1 ")
)(
(segid " " and resid "44 " and name "HA ")
)
6.000 6.000 0.000 peak 7625 weight 0.10000E+01 volume 0.25400E+00 ppm1 3.185 ppm2 3.776
ASSI (
(segid " " and resid "67 " and name "HD2 ")
OR
(segid " " and resid "67 " and name "HD1 ")
)(
(segid " " and resid "67 " and name "HB2 ")
OR
(segid " " and resid "67 " and name "HB1 ")
)
3.300 3.300 0.000 peak 8324 weight 0.10000E+01 volume -0.27670E+01 ppm1 3.149 ppm2 1.881
ASSI (
(segid " " and resid "44 " and name "HD2 ")
OR
(segid " " and resid "44 " and name "HD1 ")
)(
(segid " " and resid "23 " and name "HA ")
)
5.000 5.000 0.000 peak 2853 weight 0.10000E+01 volume 0.65300E+00 ppm1 3.192 ppm2 4.246
ASSI (
(segid " " and resid "47 " and name "HD2 ")
OR
(segid " " and resid "47 " and name "HD1 ")
)(
(segid " " and resid "47 " and name "HG2 ")
)
3.300 3.300 0.000 peak 7714 weight 0.10000E+01 volume -0.23280E+01 ppm1 3.167 ppm2 1.394
ASSI (
(segid " " and resid "37 " and name "HD2 ")
OR
(segid " " and resid "37 " and name "HD1 ")
)(
(segid " " and resid "37 " and name "HA ")
)
5.000 5.000 0.000 peak 7359 weight 0.10000E+01 volume 0.56700E+00 ppm1 3.190 ppm2 4.180
ASSI (
(segid " " and resid "44 " and name "HD2 ")
OR
(segid " " and resid "44 " and name "HD1 ")
)(
(segid " " and resid "44 " and name "HG2 ")
OR
(segid " " and resid "44 " and name "HG1 ")
)
2.700 2.700 0.000 peak 7631 weight 0.10000E+01 volume -0.50940E+01 ppm1 3.198 ppm2 1.578
ASSI (
(segid " " and resid "67 " and name "HD2 ")
OR
(segid " " and resid "67 " and name "HD1 ")
)(
(segid " " and resid "67 " and name "HG1 ")
)
5.000 5.000 0.000 peak 8320 weight 0.10000E+01 volume -0.11650E+01 ppm1 3.156 ppm2 1.808
ASSI (
(segid " " and resid "67 " and name "HD2 ")
OR
(segid " " and resid "67 " and name "HD1 ")
)(
(segid " " and resid "67 " and name "HA ")
)
5.000 5.000 0.000 peak 8319 weight 0.10000E+01 volume 0.40500E+00 ppm1 3.149 ppm2 4.117
ASSI (
(segid " " and resid "48 " and name "HB2 ")
)(
(segid " " and resid "48 " and name "HB1 ")
)
3.300 3.300 0.000 peak 7750 weight 0.10000E+01 volume 0.22330E+01 ppm1 1.572 ppm2 1.022
ASSI (
(segid " " and resid "48 " and name "HB1 ")
)(
(segid " " and resid "10 " and name "HD13")
OR
(segid " " and resid "10 " and name "HD12")
OR
(segid " " and resid "10 " and name "HD11")
)
5.000 5.000 0.000 peak 2881 weight 0.10000E+01 volume -0.37900E+00 ppm1 1.029 ppm2 0.750
ASSI (
(segid " " and resid "48 " and name "HB1 ")
)(
(segid " " and resid "48 " and name "HA ")
)
5.000 5.000 0.000 peak 7728 weight 0.10000E+01 volume 0.68500E+00 ppm1 1.024 ppm2 5.462
ASSI (
(segid " " and resid "48 " and name "HB2 ")
)(
(segid " " and resid "48 " and name "HA ")
)
5.000 5.000 0.000 peak 7729 weight 0.10000E+01 volume 0.54300E+00 ppm1 1.570 ppm2 5.462
ASSI (
(segid " " and resid "49 " and name "HB1 ")
)(
(segid " " and resid "19 " and name "HD13")
OR
(segid " " and resid "19 " and name "HD12")
OR
(segid " " and resid "19 " and name "HD11")
)
5.000 5.000 0.000 peak 8522 weight 0.10000E+01 volume -0.36300E+00 ppm1 3.101 ppm2 0.248
ASSI (
(segid " " and resid "49 " and name "HB2 ")
)(
(segid " " and resid "49 " and name "HB1 ")
)
3.300 3.300 0.000 peak 7783 weight 0.10000E+01 volume 0.22440E+01 ppm1 2.565 ppm2 3.103
ASSI (
(segid " " and resid "49 " and name "HB2 ")
)(
(segid " " and resid "41 " and name "HB2 ")
)
6.000 6.000 0.000 peak 7513 weight 0.10000E+01 volume 0.24400E+00 ppm1 2.563 ppm2 1.824
ASSI (
(segid " " and resid "49 " and name "HB2 ")
)(
(segid " " and resid "19 " and name "HD13")
OR
(segid " " and resid "19 " and name "HD12")
OR
(segid " " and resid "19 " and name "HD11")
)
5.000 5.000 0.000 peak 8521 weight 0.10000E+01 volume -0.37400E+00 ppm1 2.565 ppm2 0.248
ASSI (
(segid " " and resid "49 " and name "HB1 ")
)(
(segid " " and resid "49 " and name "HA ")
)
5.000 5.000 0.000 peak 7780 weight 0.10000E+01 volume 0.10060E+01 ppm1 3.108 ppm2 4.697
ASSI (
(segid " " and resid "49 " and name "HB2 ")
)(
(segid " " and resid "49 " and name "HA ")
)
5.000 5.000 0.000 peak 7779 weight 0.10000E+01 volume 0.63900E+00 ppm1 2.565 ppm2 4.697
ASSI (
(segid " " and resid "24 " and name "HB2 ")
)(
(segid " " and resid "24 " and name "HG ")
)
5.000 5.000 0.000 peak 7111 weight 0.10000E+01 volume -0.42300E+00 ppm1 1.292 ppm2 1.916
ASSI (
(segid " " and resid "49 " and name "HB1 ")
)(
(segid " " and resid "16 " and name "HB ")
)
5.000 5.000 0.000 peak 6802 weight 0.10000E+01 volume -0.67400E+00 ppm1 3.099 ppm2 4.298
ASSI (
(segid " " and resid "24 " and name "HB2 ")
)(
(segid " " and resid "65 " and name "HD13")
OR
(segid " " and resid "65 " and name "HD12")
OR
(segid " " and resid "65 " and name "HD11")
)
5.000 5.000 0.000 peak 3142 weight 0.10000E+01 volume -0.47900E+00 ppm1 1.290 ppm2 0.821
ASSI (
(segid " " and resid "24 " and name "HB1 ")
)(
(segid " " and resid "21 " and name "HG13")
OR
(segid " " and resid "21 " and name "HG12")
OR
(segid " " and resid "21 " and name "HG11")
)
5.000 5.000 0.000 peak 2236 weight 0.10000E+01 volume -0.46400E+00 ppm1 2.166 ppm2 0.804
ASSI (
(segid " " and resid "24 " and name "HB1 ")
)(
(segid " " and resid "24 " and name "HB2 ")
)
3.300 3.300 0.000 peak 7104 weight 0.10000E+01 volume 0.19050E+01 ppm1 2.170 ppm2 1.289
ASSI (
(segid " " and resid "24 " and name "HB2 ")
)(
(segid " " and resid "24 " and name "HD13")
OR
(segid " " and resid "24 " and name "HD12")
OR
(segid " " and resid "24 " and name "HD11")
)
5.000 5.000 0.000 peak 7118 weight 0.10000E+01 volume -0.10590E+01 ppm1 1.288 ppm2 0.993
ASSI (
(segid " " and resid "24 " and name "HB1 ")
)(
(segid " " and resid "21 " and name "HA ")
)
5.000 5.000 0.000 peak 7012 weight 0.10000E+01 volume -0.41000E+00 ppm1 2.167 ppm2 3.672
ASSI (
(segid " " and resid "49 " and name "HB2 ")
)(
(segid " " and resid "16 " and name "HB ")
)
5.000 5.000 0.000 peak 6801 weight 0.10000E+01 volume -0.43600E+00 ppm1 2.563 ppm2 4.296
ASSI (
(segid " " and resid "49 " and name "HB1 ")
)(
(segid " " and resid "41 " and name "HD13")
OR
(segid " " and resid "41 " and name "HD12")
OR
(segid " " and resid "41 " and name "HD11")
)
6.000 6.000 0.000 peak 3941 weight 0.10000E+01 volume -0.12400E+00 ppm1 3.116 ppm2 0.854
ASSI (
(segid " " and resid "24 " and name "HB2 ")
)(
(segid " " and resid "24 " and name "HA ")
)
5.000 5.000 0.000 peak 1962 weight 0.10000E+01 volume 0.43300E+00 ppm1 1.293 ppm2 4.677
ASSI (
(segid " " and resid "24 " and name "HB1 ")
)(
(segid " " and resid "24 " and name "HA ")
)
5.000 5.000 0.000 peak 1963 weight 0.10000E+01 volume 0.49200E+00 ppm1 2.170 ppm2 4.677
ASSI (
(segid " " and resid "41 " and name "HB2 ")
)(
(segid " " and resid "41 " and name "HA ")
)
6.000 6.000 0.000 peak 7498 weight 0.10000E+01 volume 0.29200E+00 ppm1 1.827 ppm2 4.975
ASSI (
(segid " " and resid "41 " and name "HB1 ")
)(
(segid " " and resid "41 " and name "HD23")
OR
(segid " " and resid "41 " and name "HD22")
OR
(segid " " and resid "41 " and name "HD21")
)
5.000 5.000 0.000 peak 7555 weight 0.10000E+01 volume -0.31100E+00 ppm1 1.490 ppm2 0.753
ASSI (
(segid " " and resid "41 " and name "HB2 ")
)(
(segid " " and resid "40 " and name "HA ")
)
6.000 6.000 0.000 peak 7445 weight 0.10000E+01 volume 0.11300E+00 ppm1 1.837 ppm2 4.918
ASSI (
(segid " " and resid "49 " and name "HB2 ")
)(
(segid " " and resid "41 " and name "HD13")
OR
(segid " " and resid "41 " and name "HD12")
OR
(segid " " and resid "41 " and name "HD11")
)
6.000 6.000 0.000 peak 2620 weight 0.10000E+01 volume -0.68000E-01 ppm1 2.562 ppm2 0.853
ASSI (
(segid " " and resid "41 " and name "HB2 ")
)(
(segid " " and resid "51 " and name "HB3 ")
OR
(segid " " and resid "51 " and name "HB2 ")
OR
(segid " " and resid "51 " and name "HB1 ")
)
6.000 6.000 0.000 peak 2943 weight 0.10000E+01 volume -0.11800E+00 ppm1 1.840 ppm2 1.080
ASSI (
(segid " " and resid "24 " and name "HB2 ")
)(
(segid " " and resid "21 " and name "HA ")
)
6.000 6.000 0.000 peak 7007 weight 0.10000E+01 volume -0.14800E+00 ppm1 1.288 ppm2 3.678
ASSI (
(segid " " and resid "41 " and name "HB1 ")
)(
(segid " " and resid "41 " and name "HA ")
)
6.000 6.000 0.000 peak 7497 weight 0.10000E+01 volume 0.19400E+00 ppm1 1.485 ppm2 4.975
ASSI (
(segid " " and resid "35 " and name "HA1 ")
)(
(segid " " and resid "35 " and name "HA2 ")
)
2.700 2.700 0.000 peak 7328 weight 0.10000E+01 volume 0.47410E+01 ppm1 4.283 ppm2 3.658
ASSI (
(segid " " and resid "4 " and name "HA2 ")
)(
(segid " " and resid "4 " and name "HA1 ")
)
2.700 2.700 0.000 peak 8423 weight 0.10000E+01 volume 0.39761E+02 ppm1 3.905 ppm2 3.975
ASSI (
(segid " " and resid "35 " and name "HA1 ")
)(
(segid " " and resid "11 " and name "HA ")
)
5.000 5.000 0.000 peak 3795 weight 0.10000E+01 volume -0.38300E+00 ppm1 4.287 ppm2 4.485
ASSI (
(segid " " and resid "50 " and name "HB1 ")
)(
(segid " " and resid "50 " and name "HA ")
)
5.000 5.000 0.000 peak 7798 weight 0.10000E+01 volume 0.80500E+00 ppm1 2.532 ppm2 5.123
ASSI (
(segid " " and resid "50 " and name "HB2 ")
)(
(segid " " and resid "12 " and name "HB1 ")
)
5.000 5.000 0.000 peak 6690 weight 0.10000E+01 volume 0.30500E+00 ppm1 3.729 ppm2 2.639
ASSI (
(segid " " and resid "50 " and name "HB1 ")
)(
(segid " " and resid "12 " and name "HB1 ")
)
5.000 5.000 0.000 peak 6688 weight 0.10000E+01 volume 0.41000E+00 ppm1 2.528 ppm2 2.634
ASSI (
(segid " " and resid "50 " and name "HB2 ")
)(
(segid " " and resid "50 " and name "HB1 ")
)
2.700 2.700 0.000 peak 7810 weight 0.10000E+01 volume 0.30290E+01 ppm1 3.728 ppm2 2.529
ASSI (
(segid " " and resid "50 " and name "HB1 ")
)(
(segid " " and resid "15 " and name "HE3 ")
OR
(segid " " and resid "15 " and name "HE2 ")
OR
(segid " " and resid "15 " and name "HE1 ")
)
6.000 6.000 0.000 peak 6742 weight 0.10000E+01 volume -0.24400E+00 ppm1 2.533 ppm2 1.914
ASSI (
(segid " " and resid "50 " and name "HB2 ")
)(
(segid " " and resid "40 " and name "HD13")
OR
(segid " " and resid "40 " and name "HD12")
OR
(segid " " and resid "40 " and name "HD11")
)
6.000 6.000 0.000 peak 7490 weight 0.10000E+01 volume -0.11700E+00 ppm1 3.723 ppm2 0.747
ASSI (
(segid " " and resid "50 " and name "HB2 ")
)(
(segid " " and resid "50 " and name "HA ")
)
5.000 5.000 0.000 peak 7799 weight 0.10000E+01 volume 0.74300E+00 ppm1 3.726 ppm2 5.120
ASSI (
(segid " " and resid "53 " and name "HD2 ")
OR
(segid " " and resid "53 " and name "HD1 ")
)(
(segid " " and resid "53 " and name "HA ")
)
5.000 5.000 0.000 peak 8478 weight 0.10000E+01 volume -0.45200E+00 ppm1 4.055 ppm2 3.904
ASSI (
(segid " " and resid "53 " and name "HD2 ")
OR
(segid " " and resid "53 " and name "HD1 ")
)(
(segid " " and resid "53 " and name "HG2 ")
OR
(segid " " and resid "53 " and name "HG1 ")
)
3.300 3.300 0.000 peak 7887 weight 0.10000E+01 volume -0.18050E+01 ppm1 4.053 ppm2 1.800
ASSI (
(segid " " and resid "53 " and name "HD1 ")
)(
(segid " " and resid "38 " and name "HA ")
)
5.000 5.000 0.000 peak 3386 weight 0.10000E+01 volume 0.82800E+00 ppm1 4.051 ppm2 4.635
ASSI (
(segid " " and resid "53 " and name "HD2 ")
OR
(segid " " and resid "53 " and name "HD1 ")
)(
(segid " " and resid "52 " and name "HA ")
)
3.300 3.300 0.000 peak 3001 weight 0.10000E+01 volume 0.22360E+01 ppm1 4.048 ppm2 4.760
ASSI (
(segid " " and resid "53 " and name "HD1 ")
)(
(segid " " and resid "39 " and name "HG12")
)
5.000 5.000 0.000 peak 7439 weight 0.10000E+01 volume -0.49600E+00 ppm1 4.048 ppm2 1.267
ASSI (
(segid " " and resid "20 " and name "HD2 ")
)(
(segid " " and resid "19 " and name "HA ")
)
3.300 3.300 0.000 peak 6894 weight 0.10000E+01 volume 0.17290E+01 ppm1 3.442 ppm2 4.143
ASSI (
(segid " " and resid "20 " and name "HD1 ")
)(
(segid " " and resid "19 " and name "HA ")
)
3.300 3.300 0.000 peak 6895 weight 0.10000E+01 volume 0.22230E+01 ppm1 3.601 ppm2 4.143
ASSI (
(segid " " and resid "20 " and name "HD1 ")
)(
(segid " " and resid "23 " and name "HD13")
OR
(segid " " and resid "23 " and name "HD12")
OR
(segid " " and resid "23 " and name "HD11")
)
5.000 5.000 0.000 peak 7065 weight 0.10000E+01 volume -0.42500E+00 ppm1 3.601 ppm2 0.878
ASSI (
(segid " " and resid "20 " and name "HD1 ")
)(
(segid " " and resid "20 " and name "HB1 ")
)
5.000 5.000 0.000 peak 6970 weight 0.10000E+01 volume -0.42400E+00 ppm1 3.596 ppm2 2.268
ASSI (
(segid " " and resid "20 " and name "HD1 ")
)(
(segid " " and resid "20 " and name "HD2 ")
)
2.700 2.700 0.000 peak 2352 weight 0.10000E+01 volume 0.45780E+01 ppm1 3.601 ppm2 3.444
ASSI (
(segid " " and resid "20 " and name "HD2 ")
)(
(segid " " and resid "19 " and name "HG11")
)
6.000 6.000 0.000 peak 6915 weight 0.10000E+01 volume -0.65000E-01 ppm1 3.441 ppm2 1.486
ASSI (
(segid " " and resid "20 " and name "HD2 ")
)(
(segid " " and resid "23 " and name "HB2 ")
OR
(segid " " and resid "23 " and name "HB1 ")
)
6.000 6.000 0.000 peak 7076 weight 0.10000E+01 volume 0.15800E+00 ppm1 3.432 ppm2 1.704
ASSI (
(segid " " and resid "20 " and name "HD1 ")
)(
(segid " " and resid "19 " and name "HG11")
)
6.000 6.000 0.000 peak 6916 weight 0.10000E+01 volume -0.11000E+00 ppm1 3.592 ppm2 1.469
ASSI (
(segid " " and resid "20 " and name "HD2 ")
)(
(segid " " and resid "20 " and name "HA ")
)
6.000 6.000 0.000 peak 6957 weight 0.10000E+01 volume -0.61000E-01 ppm1 3.443 ppm2 4.125
ASSI (
(segid " " and resid "20 " and name "HD1 ")
)(
(segid " " and resid "20 " and name "HA ")
)
6.000 6.000 0.000 peak 6958 weight 0.10000E+01 volume -0.66000E-01 ppm1 3.599 ppm2 4.125
ASSI (
(segid " " and resid "48 " and name "HA ")
)(
(segid " " and resid "42 " and name "HA ")
)
5.000 5.000 0.000 peak 7577 weight 0.10000E+01 volume 0.11450E+01 ppm1 5.465 ppm2 5.626
ASSI (
(segid " " and resid "48 " and name "HA ")
)(
(segid " " and resid "48 " and name "HD23")
OR
(segid " " and resid "48 " and name "HD22")
OR
(segid " " and resid "48 " and name "HD21")
)
3.300 3.300 0.000 peak 7777 weight 0.10000E+01 volume -0.19000E+01 ppm1 5.466 ppm2 0.685
ASSI (
(segid " " and resid "48 " and name "HA ")
)(
(segid " " and resid "48 " and name "HD13")
OR
(segid " " and resid "48 " and name "HD12")
OR
(segid " " and resid "48 " and name "HD11")
)
5.000 5.000 0.000 peak 7766 weight 0.10000E+01 volume -0.36100E+00 ppm1 5.463 ppm2 0.747
ASSI (
(segid " " and resid "34 " and name "HA ")
)(
(segid " " and resid "34 " and name "HB1 ")
)
3.300 3.300 0.000 peak 7320 weight 0.10000E+01 volume 0.15350E+01 ppm1 5.042 ppm2 3.819
ASSI (
(segid " " and resid "71 " and name "HA ")
OR
(segid " " and resid "70 " and name "HA ")
)(
(segid " " and resid "73 " and name "HG23")
OR
(segid " " and resid "73 " and name "HG22")
OR
(segid " " and resid "73 " and name "HG21")
)
5.000 5.000 0.000 peak 8372 weight 0.10000E+01 volume -0.40800E+00 ppm1 4.219 ppm2 1.187
ASSI (
(segid " " and resid "42 " and name "HA ")
)(
(segid " " and resid "43 " and name "HG23")
OR
(segid " " and resid "43 " and name "HG22")
OR
(segid " " and resid "43 " and name "HG21")
)
5.000 5.000 0.000 peak 7615 weight 0.10000E+01 volume -0.43400E+00 ppm1 5.624 ppm2 1.355
ASSI (
(segid " " and resid "23 " and name "HA ")
)(
(segid " " and resid "23 " and name "HG ")
)
5.000 5.000 0.000 peak 8550 weight 0.10000E+01 volume -0.76500E+00 ppm1 4.248 ppm2 1.621
ASSI (
(segid " " and resid "47 " and name "HA ")
)(
(segid " " and resid "47 " and name "HB2 ")
)
3.300 3.300 0.000 peak 7706 weight 0.10000E+01 volume -0.16400E+01 ppm1 4.414 ppm2 1.613
ASSI (
(segid " " and resid "9 " and name "HA ")
)(
(segid " " and resid "9 " and name "HB2 ")
OR
(segid " " and resid "9 " and name "HB1 ")
)
2.700 2.700 0.000 peak 6633 weight 0.10000E+01 volume 0.33120E+01 ppm1 4.454 ppm2 2.714
ASSI (
(segid " " and resid "61 " and name "HA ")
)(
(segid " " and resid "64 " and name "HB2 ")
OR
(segid " " and resid "64 " and name "HB1 ")
)
5.000 5.000 0.000 peak 8250 weight 0.10000E+01 volume -0.83700E+00 ppm1 4.006 ppm2 3.321
ASSI (
(segid " " and resid "61 " and name "HA ")
)(
(segid " " and resid "58 " and name "HA ")
)
6.000 6.000 0.000 peak 8039 weight 0.10000E+01 volume -0.78000E-01 ppm1 4.006 ppm2 2.545
ASSI (
(segid " " and resid "45 " and name "HA ")
)(
(segid " " and resid "46 " and name "HD2 ")
)
6.000 6.000 0.000 peak 8397 weight 0.10000E+01 volume -0.18100E+00 ppm1 4.266 ppm2 7.180
ASSI (
(segid " " and resid "27 " and name "HA ")
)(
(segid " " and resid "41 " and name "HA ")
)
5.000 5.000 0.000 peak 7504 weight 0.10000E+01 volume 0.55500E+00 ppm1 5.909 ppm2 4.975
ASSI (
(segid " " and resid "55 " and name "HA ")
)(
(segid " " and resid "56 " and name "HA ")
)
6.000 6.000 0.000 peak 7951 weight 0.10000E+01 volume 0.19000E+00 ppm1 4.150 ppm2 3.602
ASSI (
(segid " " and resid "55 " and name "HA ")
)(
(segid " " and resid "55 " and name "HB2 ")
)
5.000 5.000 0.000 peak 7923 weight 0.10000E+01 volume -0.10040E+01 ppm1 4.151 ppm2 1.787
ASSI (
(segid " " and resid "36 " and name "HA ")
)(
(segid " " and resid "15 " and name "HE3 ")
OR
(segid " " and resid "15 " and name "HE2 ")
OR
(segid " " and resid "15 " and name "HE1 ")
)
6.000 6.000 0.000 peak 6750 weight 0.10000E+01 volume -0.74000E-01 ppm1 4.045 ppm2 1.913
ASSI (
(segid " " and resid "55 " and name "HA ")
)(
(segid " " and resid "56 " and name "HB2 ")
)
5.000 5.000 0.000 peak 7954 weight 0.10000E+01 volume -0.34600E+00 ppm1 4.150 ppm2 2.259
ASSI (
(segid " " and resid "36 " and name "HA ")
)(
(segid " " and resid "36 " and name "HG1 ")
)
5.000 5.000 0.000 peak 7346 weight 0.10000E+01 volume -0.79400E+00 ppm1 4.054 ppm2 1.470
ASSI (
(segid " " and resid "46 " and name "HA ")
)(
(segid " " and resid "46 " and name "HB1 ")
)
3.300 3.300 0.000 peak 7681 weight 0.10000E+01 volume -0.15360E+01 ppm1 4.408 ppm2 3.329
ASSI (
(segid " " and resid "54 " and name "HA ")
)(
(segid " " and resid "54 " and name "HB2 ")
OR
(segid " " and resid "54 " and name "HB1 ")
)
3.300 3.300 0.000 peak 7905 weight 0.10000E+01 volume -0.29490E+01 ppm1 3.991 ppm2 1.720
ASSI (
(segid " " and resid "19 " and name "HA ")
)(
(segid " " and resid "18 " and name "HA ")
)
6.000 6.000 0.000 peak 6841 weight 0.10000E+01 volume 0.23700E+00 ppm1 4.140 ppm2 0.668
ASSI (
(segid " " and resid "68 " and name "HA ")
)(
(segid " " and resid "68 " and name "HG2 ")
OR
(segid " " and resid "68 " and name "HG1 ")
)
5.000 5.000 0.000 peak 8344 weight 0.10000E+01 volume 0.14210E+01 ppm1 4.095 ppm2 2.322
ASSI (
(segid " " and resid "39 " and name "HA ")
)(
(segid " " and resid "39 " and name "HG23")
OR
(segid " " and resid "39 " and name "HG22")
OR
(segid " " and resid "39 " and name "HG21")
)
3.300 3.300 0.000 peak 7407 weight 0.10000E+01 volume -0.16410E+01 ppm1 4.494 ppm2 0.717
ASSI (
(segid " " and resid "18 " and name "HA ")
)(
(segid " " and resid "18 " and name "HD2 ")
OR
(segid " " and resid "18 " and name "HD1 ")
)
6.000 6.000 0.000 peak 6876 weight 0.10000E+01 volume -0.15000E+00 ppm1 0.677 ppm2 1.273
ASSI (
(segid " " and resid "39 " and name "HA ")
)(
(segid " " and resid "39 " and name "HD13")
OR
(segid " " and resid "39 " and name "HD12")
OR
(segid " " and resid "39 " and name "HD11")
)
3.300 3.300 0.000 peak 7425 weight 0.10000E+01 volume -0.28780E+01 ppm1 4.491 ppm2 0.692
ASSI (
(segid " " and resid "18 " and name "HA ")
)(
(segid " " and resid "18 " and name "HB1 ")
)
5.000 5.000 0.000 peak 6846 weight 0.10000E+01 volume -0.88100E+00 ppm1 0.676 ppm2 0.772
ASSI (
(segid " " and resid "18 " and name "HA ")
)(
(segid " " and resid "18 " and name "HG1 ")
)
5.000 5.000 0.000 peak 6860 weight 0.10000E+01 volume -0.58400E+00 ppm1 0.677 ppm2 0.375
ASSI (
(segid " " and resid "39 " and name "HA ")
)(
(segid " " and resid "40 " and name "HG11")
)
6.000 6.000 0.000 peak 7460 weight 0.10000E+01 volume -0.28300E+00 ppm1 4.487 ppm2 1.377
ASSI (
(segid " " and resid "18 " and name "HA ")
)(
(segid " " and resid "19 " and name "HG11")
)
6.000 6.000 0.000 peak 6912 weight 0.10000E+01 volume -0.60000E-01 ppm1 0.683 ppm2 1.472
ASSI (
(segid " " and resid "18 " and name "HA ")
)(
(segid " " and resid "17 " and name "HB2 ")
OR
(segid " " and resid "17 " and name "HB1 ")
)
6.000 6.000 0.000 peak 6825 weight 0.10000E+01 volume -0.75000E-01 ppm1 0.676 ppm2 3.814
ASSI (
(segid " " and resid "56 " and name "HA ")
)(
(segid " " and resid "56 " and name "HB2 ")
)
3.300 3.300 0.000 peak 7953 weight 0.10000E+01 volume -0.16950E+01 ppm1 3.610 ppm2 2.259
ASSI (
(segid " " and resid "56 " and name "HA ")
)(
(segid " " and resid "59 " and name "HD1 ")
)
5.000 5.000 0.000 peak 8125 weight 0.10000E+01 volume -0.44300E+00 ppm1 3.608 ppm2 1.549
ASSI (
(segid " " and resid "56 " and name "HA ")
)(
(segid " " and resid "56 " and name "HB1 ")
)
3.300 3.300 0.000 peak 7957 weight 0.10000E+01 volume -0.19750E+01 ppm1 3.612 ppm2 2.135
ASSI (
(segid " " and resid "63 " and name "HA ")
)(
(segid " " and resid "63 " and name "HB2 ")
OR
(segid " " and resid "63 " and name "HB1 ")
)
2.700 2.700 0.000 peak 8233 weight 0.10000E+01 volume -0.35210E+01 ppm1 4.056 ppm2 2.131
ASSI (
(segid " " and resid "33 " and name "HA ")
)(
(segid " " and resid "33 " and name "HB1 ")
)
2.700 2.700 0.000 peak 7308 weight 0.10000E+01 volume -0.42090E+01 ppm1 4.357 ppm2 3.985
ASSI (
(segid " " and resid "33 " and name "HA ")
)(
(segid " " and resid "33 " and name "HB2 ")
)
2.700 2.700 0.000 peak 7310 weight 0.10000E+01 volume -0.37270E+01 ppm1 4.352 ppm2 3.899
ASSI (
(segid " " and resid "62 " and name "HA ")
)(
(segid " " and resid "27 " and name "HD2 ")
OR
(segid " " and resid "27 " and name "HD1 ")
)
5.000 5.000 0.000 peak 7248 weight 0.10000E+01 volume -0.40800E+00 ppm1 3.362 ppm2 6.711
ASSI (
(segid " " and resid "62 " and name "HA ")
)(
(segid " " and resid "62 " and name "HE3 ")
OR
(segid " " and resid "62 " and name "HE2 ")
OR
(segid " " and resid "62 " and name "HE1 ")
)
6.000 6.000 0.000 peak 8219 weight 0.10000E+01 volume -0.11400E+00 ppm1 3.360 ppm2 1.765
ASSI (
(segid " " and resid "64 " and name "HA ")
)(
(segid " " and resid "63 " and name "HB1 ")
)
6.000 6.000 0.000 peak 8234 weight 0.10000E+01 volume -0.26600E+00 ppm1 4.196 ppm2 2.131
ASSI (
(segid " " and resid "64 " and name "HA ")
)(
(segid " " and resid "64 " and name "HB2 ")
OR
(segid " " and resid "64 " and name "HB1 ")
)
5.000 5.000 0.000 peak 8251 weight 0.10000E+01 volume -0.12880E+01 ppm1 4.199 ppm2 3.323
ASSI (
(segid " " and resid "62 " and name "HA ")
)(
(segid " " and resid "61 " and name "HB3 ")
OR
(segid " " and resid "61 " and name "HB2 ")
OR
(segid " " and resid "61 " and name "HB1 ")
)
6.000 6.000 0.000 peak 8171 weight 0.10000E+01 volume -0.10600E+00 ppm1 3.354 ppm2 1.407
ASSI (
(segid " " and resid "59 " and name "HA ")
)(
(segid " " and resid "59 " and name "HB2 ")
OR
(segid " " and resid "59 " and name "HB1 ")
)
3.300 3.300 0.000 peak 3077 weight 0.10000E+01 volume 0.22960E+01 ppm1 3.783 ppm2 1.755
ASSI (
(segid " " and resid "43 " and name "HA ")
)(
(segid " " and resid "43 " and name "HB ")
)
5.000 5.000 0.000 peak 7603 weight 0.10000E+01 volume 0.83900E+00 ppm1 5.448 ppm2 4.860
ASSI (
(segid " " and resid "43 " and name "HA ")
)(
(segid " " and resid "44 " and name "HG2 ")
OR
(segid " " and resid "44 " and name "HG1 ")
)
6.000 6.000 0.000 peak 7634 weight 0.10000E+01 volume 0.15500E+00 ppm1 5.441 ppm2 1.594
ASSI (
(segid " " and resid "59 " and name "HA ")
)(
(segid " " and resid "59 " and name "HD2 ")
)
5.000 5.000 0.000 peak 8135 weight 0.10000E+01 volume 0.38700E+00 ppm1 3.788 ppm2 1.407
ASSI (
(segid " " and resid "59 " and name "HA ")
)(
(segid " " and resid "62 " and name "HE3 ")
OR
(segid " " and resid "62 " and name "HE2 ")
OR
(segid " " and resid "62 " and name "HE1 ")
)
3.300 3.300 0.000 peak 8220 weight 0.10000E+01 volume 0.20190E+01 ppm1 3.794 ppm2 1.753
ASSI (
(segid " " and resid "59 " and name "HA ")
)(
(segid " " and resid "59 " and name "HD1 ")
)
5.000 5.000 0.000 peak 8126 weight 0.10000E+01 volume 0.31200E+00 ppm1 3.786 ppm2 1.549
ASSI (
(segid " " and resid "43 " and name "HA ")
)(
(segid " " and resid "24 " and name "HB2 ")
)
6.000 6.000 0.000 peak 8558 weight 0.10000E+01 volume -0.22300E+00 ppm1 5.445 ppm2 1.289
ASSI (
(segid " " and resid "59 " and name "HA ")
)(
(segid " " and resid "62 " and name "HB2 ")
)
6.000 6.000 0.000 peak 8181 weight 0.10000E+01 volume -0.17800E+00 ppm1 3.788 ppm2 1.857
ASSI (
(segid " " and resid "10 " and name "HA ")
)(
(segid " " and resid "10 " and name "HD13")
OR
(segid " " and resid "10 " and name "HD12")
OR
(segid " " and resid "10 " and name "HD11")
)
5.000 5.000 0.000 peak 6665 weight 0.10000E+01 volume 0.51400E+00 ppm1 4.227 ppm2 0.752
ASSI (
(segid " " and resid "11 " and name "HA ")
)(
(segid " " and resid "11 " and name "HG23")
OR
(segid " " and resid "11 " and name "HG22")
OR
(segid " " and resid "11 " and name "HG21")
)
3.300 3.300 0.000 peak 6678 weight 0.10000E+01 volume 0.22650E+01 ppm1 4.482 ppm2 1.012
ASSI (
(segid " " and resid "11 " and name "HA ")
)(
(segid " " and resid "11 " and name "HB ")
)
5.000 5.000 0.000 peak 6673 weight 0.10000E+01 volume 0.74400E+00 ppm1 4.487 ppm2 3.907
ASSI (
(segid " " and resid "20 " and name "HA ")
)(
(segid " " and resid "20 " and name "HG2 ")
)
5.000 5.000 0.000 peak 6999 weight 0.10000E+01 volume 0.32100E+00 ppm1 4.121 ppm2 1.806
ASSI (
(segid " " and resid "20 " and name "HA ")
)(
(segid " " and resid "21 " and name "HA ")
)
6.000 6.000 0.000 peak 7013 weight 0.10000E+01 volume 0.27700E+00 ppm1 4.126 ppm2 3.677
ASSI (
(segid " " and resid "20 " and name "HA ")
)(
(segid " " and resid "20 " and name "HG1 ")
)
5.000 5.000 0.000 peak 6990 weight 0.10000E+01 volume 0.38800E+00 ppm1 4.119 ppm2 1.978
ASSI (
(segid " " and resid "53 " and name "HA ")
)(
(segid " " and resid "39 " and name "HD13")
OR
(segid " " and resid "39 " and name "HD12")
OR
(segid " " and resid "39 " and name "HD11")
)
5.000 5.000 0.000 peak 7424 weight 0.10000E+01 volume 0.47600E+00 ppm1 3.907 ppm2 0.669
ASSI (
(segid " " and resid "53 " and name "HA ")
)(
(segid " " and resid "62 " and name "HE3 ")
OR
(segid " " and resid "62 " and name "HE2 ")
OR
(segid " " and resid "62 " and name "HE1 ")
)
5.000 5.000 0.000 peak 8221 weight 0.10000E+01 volume 0.34800E+00 ppm1 3.910 ppm2 1.752
ASSI (
(segid " " and resid "53 " and name "HA ")
)(
(segid " " and resid "53 " and name "HB1 ")
)
3.300 3.300 0.000 peak 7869 weight 0.10000E+01 volume 0.24850E+01 ppm1 3.915 ppm2 2.007
ASSI (
(segid " " and resid "53 " and name "HA ")
)(
(segid " " and resid "53 " and name "HB2 ")
)
3.300 3.300 0.000 peak 7876 weight 0.10000E+01 volume 0.18290E+01 ppm1 3.913 ppm2 1.885
ASSI (
(segid " " and resid "53 " and name "HA ")
)(
(segid " " and resid "39 " and name "HG11")
)
5.000 5.000 0.000 peak 7438 weight 0.10000E+01 volume 0.31900E+00 ppm1 3.907 ppm2 1.267
ASSI (
(segid " " and resid "13 " and name "HB2 ")
OR
(segid " " and resid "13 " and name "HB1 ")
)(
(segid " " and resid "13 " and name "HA ")
)
3.300 3.300 0.000 peak 6692 weight 0.10000E+01 volume -0.24600E+01 ppm1 3.834 ppm2 4.375
ASSI (
(segid " " and resid "17 " and name "HB2 ")
OR
(segid " " and resid "17 " and name "HB1 ")
)(
(segid " " and resid "16 " and name "HA ")
)
6.000 6.000 0.000 peak 6798 weight 0.10000E+01 volume 0.18900E+00 ppm1 3.812 ppm2 4.475
ASSI (
(segid " " and resid "17 " and name "HB2 ")
OR
(segid " " and resid "17 " and name "HB1 ")
)(
(segid " " and resid "17 " and name "HA ")
)
3.300 3.300 0.000 peak 6823 weight 0.10000E+01 volume -0.22270E+01 ppm1 3.817 ppm2 4.548
ASSI (
(segid " " and resid "58 " and name "HA ")
)(
(segid " " and resid "41 " and name "HD13")
OR
(segid " " and resid "41 " and name "HD12")
OR
(segid " " and resid "41 " and name "HD11")
)
6.000 6.000 0.000 peak 2619 weight 0.10000E+01 volume 0.11200E+00 ppm1 2.564 ppm2 0.847
ASSI (
(segid " " and resid "58 " and name "HA ")
)(
(segid " " and resid "61 " and name "HB3 ")
OR
(segid " " and resid "61 " and name "HB2 ")
OR
(segid " " and resid "61 " and name "HB1 ")
)
3.300 3.300 0.000 peak 8166 weight 0.10000E+01 volume 0.15020E+01 ppm1 2.563 ppm2 1.422
ASSI (
(segid " " and resid "16 " and name "HB ")
)(
(segid " " and resid "19 " and name "HD13")
OR
(segid " " and resid "19 " and name "HD12")
OR
(segid " " and resid "19 " and name "HD11")
)
5.000 5.000 0.000 peak 8524 weight 0.10000E+01 volume 0.30800E+00 ppm1 4.294 ppm2 0.248
ASSI (
(segid " " and resid "16 " and name "HB ")
)(
(segid " " and resid "16 " and name "HA ")
)
5.000 5.000 0.000 peak 6799 weight 0.10000E+01 volume 0.14240E+01 ppm1 4.300 ppm2 4.475
ASSI (
(segid " " and resid "11 " and name "HB ")
)(
(segid " " and resid "11 " and name "HG23")
OR
(segid " " and resid "11 " and name "HG22")
OR
(segid " " and resid "11 " and name "HG21")
)
3.300 3.300 0.000 peak 6676 weight 0.10000E+01 volume 0.15170E+01 ppm1 3.907 ppm2 1.012
ASSI (
(segid " " and resid "11 " and name "HB ")
)(
(segid " " and resid "10 " and name "HA ")
)
6.000 6.000 0.000 peak 6639 weight 0.10000E+01 volume 0.10400E+00 ppm1 3.906 ppm2 4.227
ASSI (
(segid " " and resid "6 " and name "HB ")
)(
(segid " " and resid "6 " and name "HA ")
)
3.300 3.300 0.000 peak 6621 weight 0.10000E+01 volume 0.23500E+01 ppm1 4.056 ppm2 4.272
ASSI (
(segid " " and resid "39 " and name "HD13")
OR
(segid " " and resid "39 " and name "HD12")
OR
(segid " " and resid "39 " and name "HD11")
)(
(segid " " and resid "29 " and name "HB2 ")
)
6.000 6.000 0.000 peak 8593 weight 0.10000E+01 volume 0.25800E+00 ppm1 0.667 ppm2 1.992
ASSI (
(segid " " and resid "39 " and name "HD13")
OR
(segid " " and resid "39 " and name "HD12")
OR
(segid " " and resid "39 " and name "HD11")
)(
(segid " " and resid "29 " and name "HB1 ")
)
6.000 6.000 0.000 peak 8591 weight 0.10000E+01 volume 0.12100E+00 ppm1 0.670 ppm2 2.170
ASSI (
(segid " " and resid "39 " and name "HD13")
OR
(segid " " and resid "39 " and name "HD12")
OR
(segid " " and resid "39 " and name "HD11")
)(
(segid " " and resid "27 " and name "HD2 ")
OR
(segid " " and resid "27 " and name "HD1 ")
)
6.000 6.000 0.000 peak 7233 weight 0.10000E+01 volume 0.25300E+00 ppm1 0.670 ppm2 6.711
ASSI (
(segid " " and resid "39 " and name "HD13")
OR
(segid " " and resid "39 " and name "HD12")
OR
(segid " " and resid "39 " and name "HD11")
)(
(segid " " and resid "53 " and name "HD1 ")
)
6.000 6.000 0.000 peak 7888 weight 0.10000E+01 volume -0.10100E+00 ppm1 0.666 ppm2 4.037
ASSI (
(segid " " and resid "39 " and name "HD13")
OR
(segid " " and resid "39 " and name "HD12")
OR
(segid " " and resid "39 " and name "HD11")
)(
(segid " " and resid "29 " and name "HA ")
)
5.000 5.000 0.000 peak 8586 weight 0.10000E+01 volume -0.84400E+00 ppm1 0.669 ppm2 4.509
ASSI (
(segid " " and resid "29 " and name "HE21")
)(
(segid " " and resid "29 " and name "HB2 ")
)
6.000 6.000 0.000 peak 8711 weight 0.10000E+01 volume 0.69000E-01 ppm1 7.622 ppm2 1.987
ASSI (
(segid " " and resid "29 " and name "HE21")
)(
(segid " " and resid "39 " and name "HD13")
OR
(segid " " and resid "39 " and name "HD12")
OR
(segid " " and resid "39 " and name "HD11")
)
6.000 6.000 0.000 peak 8702 weight 0.10000E+01 volume 0.20700E+00 ppm1 7.623 ppm2 0.660
ASSI (
(segid " " and resid "29 " and name "HE21")
)(
(segid " " and resid "29 " and name "HB1 ")
)
6.000 6.000 0.000 peak 8714 weight 0.10000E+01 volume 0.48000E-01 ppm1 7.622 ppm2 2.165
ASSI (
(segid " " and resid "29 " and name "HE21")
)(
(segid " " and resid "29 " and name "HE22")
)
2.700 2.700 0.000 peak 8682 weight 0.10000E+01 volume 0.10081E+02 ppm1 7.622 ppm2 6.701
ASSI (
(segid " " and resid "29 " and name "HE21")
)(
(segid " " and resid "29 " and name "HG2 ")
OR
(segid " " and resid "29 " and name "HG1 ")
)
5.000 5.000 0.000 peak 8684 weight 0.10000E+01 volume 0.72200E+00 ppm1 7.624 ppm2 2.458
ASSI (
(segid " " and resid "29 " and name "HE21")
)(
(segid " " and resid "62 " and name "HE3 ")
OR
(segid " " and resid "62 " and name "HE2 ")
OR
(segid " " and resid "62 " and name "HE1 ")
)
6.000 6.000 0.000 peak 8707 weight 0.10000E+01 volume 0.97000E-01 ppm1 7.624 ppm2 1.727
ASSI (
(segid " " and resid "30 " and name "HD22")
)(
(segid " " and resid "11 " and name "HA ")
)
6.000 6.000 0.000 peak 8748 weight 0.10000E+01 volume 0.14500E+00 ppm1 6.780 ppm2 4.472
ASSI (
(segid " " and resid "30 " and name "HD21")
)(
(segid " " and resid "37 " and name "HA ")
)
6.000 6.000 0.000 peak 8720 weight 0.10000E+01 volume 0.23500E+00 ppm1 7.304 ppm2 4.167
ASSI (
(segid " " and resid "30 " and name "HD22")
)(
(segid " " and resid "37 " and name "HA ")
)
6.000 6.000 0.000 peak 8746 weight 0.10000E+01 volume 0.19600E+00 ppm1 6.780 ppm2 4.170
ASSI (
(segid " " and resid "30 " and name "HD21")
)(
(segid " " and resid "30 " and name "HB1 ")
)
5.000 5.000 0.000 peak 8704 weight 0.10000E+01 volume 0.75700E+00 ppm1 7.300 ppm2 2.821
ASSI (
(segid " " and resid "30 " and name "HD22")
)(
(segid " " and resid "34 " and name "HB1 ")
)
6.000 6.000 0.000 peak 8742 weight 0.10000E+01 volume 0.24500E+00 ppm1 6.780 ppm2 3.809
ASSI (
(segid " " and resid "30 " and name "HD21")
)(
(segid " " and resid "40 " and name "HD13")
OR
(segid " " and resid "40 " and name "HD12")
OR
(segid " " and resid "40 " and name "HD11")
)
6.000 6.000 0.000 peak 8718 weight 0.10000E+01 volume 0.23000E+00 ppm1 7.299 ppm2 0.727
ASSI (
(segid " " and resid "30 " and name "HD22")
)(
(segid " " and resid "34 " and name "HB2 ")
OR
(segid " " and resid "12 " and name "HB2 ")
)
5.000 5.000 0.000 peak 8737 weight 0.10000E+01 volume 0.64200E+00 ppm1 6.779 ppm2 2.998
ASSI (
(segid " " and resid "30 " and name "HD22")
)(
(segid " " and resid "30 " and name "HB2 ")
)
5.000 5.000 0.000 peak 8740 weight 0.10000E+01 volume 0.36100E+00 ppm1 6.780 ppm2 2.673
ASSI (
(segid " " and resid "30 " and name "HD21")
)(
(segid " " and resid "34 " and name "HB2 ")
OR
(segid " " and resid "12 " and name "HB2 ")
)
5.000 5.000 0.000 peak 8708 weight 0.10000E+01 volume 0.59300E+00 ppm1 7.300 ppm2 2.997
ASSI (
(segid " " and resid "30 " and name "HD21")
)(
(segid " " and resid "34 " and name "HB1 ")
)
6.000 6.000 0.000 peak 8717 weight 0.10000E+01 volume 0.22900E+00 ppm1 7.301 ppm2 3.813
ASSI (
(segid " " and resid "30 " and name "HD21")
)(
(segid " " and resid "30 " and name "HD22")
)
2.700 2.700 0.000 peak 8701 weight 0.10000E+01 volume 0.40000E+01 ppm1 7.301 ppm2 6.759
ASSI (
(segid " " and resid "30 " and name "HD21")
)(
(segid " " and resid "38 " and name "HB3 ")
OR
(segid " " and resid "38 " and name "HB2 ")
OR
(segid " " and resid "38 " and name "HB1 ")
)
5.000 5.000 0.000 peak 8710 weight 0.10000E+01 volume 0.36800E+00 ppm1 7.301 ppm2 1.356
ASSI (
(segid " " and resid "30 " and name "HD21")
)(
(segid " " and resid "30 " and name "HB2 ")
)
5.000 5.000 0.000 peak 8709 weight 0.10000E+01 volume 0.70600E+00 ppm1 7.302 ppm2 2.677
ASSI (
(segid " " and resid "30 " and name "HD22")
)(
(segid " " and resid "30 " and name "HB1 ")
)
5.000 5.000 0.000 peak 8738 weight 0.10000E+01 volume 0.55400E+00 ppm1 6.780 ppm2 2.821
ASSI (
(segid " " and resid "30 " and name "HD21")
)(
(segid " " and resid "30 " and name "HA ")
)
6.000 6.000 0.000 peak 8725 weight 0.10000E+01 volume 0.12300E+00 ppm1 7.303 ppm2 4.731
ASSI (
(segid " " and resid "30 " and name "HD22")
)(
(segid " " and resid "40 " and name "HD13")
OR
(segid " " and resid "40 " and name "HD12")
OR
(segid " " and resid "40 " and name "HD11")
OR
(segid " " and resid "10 " and name "HG23")
OR
(segid " " and resid "10 " and name "HG22")
)
6.000 6.000 0.000 peak 8744 weight 0.10000E+01 volume 0.21000E+00 ppm1 6.780 ppm2 0.724
ASSI (
(segid " " and resid "30 " and name "HD21")
)(
(segid " " and resid "11 " and name "HA ")
)
6.000 6.000 0.000 peak 8721 weight 0.10000E+01 volume 0.12900E+00 ppm1 7.305 ppm2 4.482
ASSI (
(segid " " and resid "30 " and name "HD22")
)(
(segid " " and resid "38 " and name "HB3 ")
OR
(segid " " and resid "38 " and name "HB2 ")
OR
(segid " " and resid "38 " and name "HB1 ")
OR
(segid " " and resid "36 " and name "HB2 ")
)
6.000 6.000 0.000 peak 8739 weight 0.10000E+01 volume 0.28400E+00 ppm1 6.780 ppm2 1.357
ASSI (
(segid " " and resid "68 " and name "HE22")
OR
(segid " " and resid "63 " and name "HE22")
)(
(segid " " and resid "68 " and name "HB1 ")
OR
(segid " " and resid "63 " and name "HB2 ")
OR
(segid " " and resid "63 " and name "HB1 ")
)
6.000 6.000 0.000 peak 8789 weight 0.10000E+01 volume 0.87000E-01 ppm1 6.860 ppm2 2.127
ASSI (
(segid " " and resid "68 " and name "HE22")
OR
(segid " " and resid "63 " and name "HE22")
)(
(segid " " and resid "68 " and name "HG2 ")
OR
(segid " " and resid "68 " and name "HG1 ")
OR
(segid " " and resid "63 " and name "HG2 ")
)
6.000 6.000 0.000 peak 8785 weight 0.10000E+01 volume 0.14200E+00 ppm1 6.857 ppm2 2.303
ASSI (
(segid " " and resid "63 " and name "HE21")
)(
(segid " " and resid "63 " and name "HG1 ")
)
5.000 5.000 0.000 peak 8761 weight 0.10000E+01 volume 0.39000E+00 ppm1 7.449 ppm2 2.492
ASSI (
(segid " " and resid "63 " and name "HE22")
)(
(segid " " and resid "63 " and name "HG1 ")
)
6.000 6.000 0.000 peak 8783 weight 0.10000E+01 volume 0.17400E+00 ppm1 6.857 ppm2 2.491
ASSI (
(segid " " and resid "63 " and name "HE21")
)(
(segid " " and resid "63 " and name "HE22")
)
2.700 2.700 0.000 peak 8723 weight 0.10000E+01 volume 0.13082E+02 ppm1 7.450 ppm2 6.837
ASSI (
(segid " " and resid "63 " and name "HE21")
)(
(segid " " and resid "63 " and name "HG2 ")
)
6.000 6.000 0.000 peak 8764 weight 0.10000E+01 volume 0.13800E+00 ppm1 7.450 ppm2 2.304
ASSI (
(segid " " and resid "63 " and name "HE21")
)(
(segid " " and resid "63 " and name "HB2 ")
OR
(segid " " and resid "63 " and name "HB1 ")
)
6.000 6.000 0.000 peak 8768 weight 0.10000E+01 volume 0.70000E-01 ppm1 7.450 ppm2 2.120
ASSI (
(segid " " and resid "9 " and name "HD22")
)(
(segid " " and resid "10 " and name "HG23")
OR
(segid " " and resid "10 " and name "HG22")
OR
(segid " " and resid "10 " and name "HG21")
)
6.000 6.000 0.000 peak 8802 weight 0.10000E+01 volume 0.21400E+00 ppm1 6.859 ppm2 0.715
ASSI (
(segid " " and resid "9 " and name "HD21")
)(
(segid " " and resid "10 " and name "HG23")
OR
(segid " " and resid "10 " and name "HG22")
OR
(segid " " and resid "10 " and name "HG21")
)
5.000 5.000 0.000 peak 8864 weight 0.10000E+01 volume 0.33300E+00 ppm1 7.591 ppm2 0.708
ASSI (
(segid " " and resid "9 " and name "HD22")
)(
(segid " " and resid "9 " and name "HD21")
)
2.700 2.700 0.000 peak 8759 weight 0.10000E+01 volume 0.15407E+02 ppm1 6.862 ppm2 7.574
ASSI (
(segid " " and resid "9 " and name "HD22")
)(
(segid " " and resid "31 " and name "HB2 ")
OR
(segid " " and resid "28 " and name "HB2 ")
OR
(segid " " and resid "28 " and name "HB1 ")
)
6.000 6.000 0.000 peak 8801 weight 0.10000E+01 volume 0.10400E+00 ppm1 6.862 ppm2 1.969
ASSI (
(segid " " and resid "45 " and name "HE21")
OR
(segid " " and resid "9 " and name "HD21")
)(
(segid " " and resid "23 " and name "HD23")
OR
(segid " " and resid "23 " and name "HD22")
OR
(segid " " and resid "23 " and name "HD21")
OR
(segid " " and resid "10 " and name "HG12")
)
6.000 6.000 0.000 peak 8867 weight 0.10000E+01 volume 0.19000E+00 ppm1 7.591 ppm2 0.819
ASSI (
(segid " " and resid "1 " and name "HE22")
)(
(segid " " and resid "1 " and name "HG2 ")
OR
(segid " " and resid "1 " and name "HG1 ")
)
6.000 6.000 0.000 peak 8798 weight 0.10000E+01 volume 0.10800E+00 ppm1 6.859 ppm2 2.294
ASSI (
(segid " " and resid "9 " and name "HD21")
)(
(segid " " and resid "40 " and name "HB ")
OR
(segid " " and resid "31 " and name "HB2 ")
OR
(segid " " and resid "28 " and name "HB2 ")
)
6.000 6.000 0.000 peak 8856 weight 0.10000E+01 volume 0.22800E+00 ppm1 7.591 ppm2 1.972
ASSI (
(segid " " and resid "28 " and name "HE21")
)(
(segid " " and resid "28 " and name "HG2 ")
)
5.000 5.000 0.000 peak 8852 weight 0.10000E+01 volume 0.68400E+00 ppm1 7.592 ppm2 2.141
ASSI (
(segid " " and resid "28 " and name "HE22")
)(
(segid " " and resid "28 " and name "HG2 ")
)
5.000 5.000 0.000 peak 8797 weight 0.10000E+01 volume 0.34200E+00 ppm1 6.860 ppm2 2.143
ASSI (
(segid " " and resid "28 " and name "HE21")
)(
(segid " " and resid "28 " and name "HG1 ")
)
5.000 5.000 0.000 peak 8854 weight 0.10000E+01 volume 0.45800E+00 ppm1 7.590 ppm2 2.298
ASSI (
(segid " " and resid "45 " and name "HE21")
)(
(segid " " and resid "45 " and name "HG1 ")
)
6.000 6.000 0.000 peak 8860 weight 0.10000E+01 volume 0.23200E+00 ppm1 7.590 ppm2 2.418
ASSI (
(segid " " and resid "45 " and name "HE21")
OR
(segid " " and resid "28 " and name "HE21")
)(
(segid " " and resid "45 " and name "HB2 ")
OR
(segid " " and resid "42 " and name "HB2 ")
)
6.000 6.000 0.000 peak 8859 weight 0.10000E+01 volume 0.13300E+00 ppm1 7.587 ppm2 1.771
ASSI (
(segid " " and resid "1 " and name "HE21")
)(
(segid " " and resid "1 " and name "HE22")
)
2.700 2.700 0.000 peak 8871 weight 0.10000E+01 volume 0.10162E+02 ppm1 7.508 ppm2 6.840
ASSI (
(segid " " and resid "28 " and name "HE22")
)(
(segid " " and resid "48 " and name "HD23")
OR
(segid " " and resid "48 " and name "HD22")
OR
(segid " " and resid "48 " and name "HD21")
OR
(segid " " and resid "48 " and name "HD13")
)
5.000 5.000 0.000 peak 8808 weight 0.10000E+01 volume 0.33100E+00 ppm1 6.858 ppm2 0.720
ASSI (
(segid " " and resid "28 " and name "HE22")
)(
(segid " " and resid "42 " and name "HG1 ")
)
5.000 5.000 0.000 peak 8806 weight 0.10000E+01 volume 0.69700E+00 ppm1 6.858 ppm2 2.699
ASSI (
(segid " " and resid "28 " and name "HE21")
)(
(segid " " and resid "42 " and name "HG1 ")
)
5.000 5.000 0.000 peak 8878 weight 0.10000E+01 volume 0.11710E+01 ppm1 7.587 ppm2 2.698
ASSI (
(segid " " and resid "28 " and name "HE21")
)(
(segid " " and resid "28 " and name "HE22")
)
2.700 2.700 0.000 peak 8803 weight 0.10000E+01 volume 0.15605E+02 ppm1 7.586 ppm2 6.838
ASSI (
(segid " " and resid "28 " and name "HE21")
)(
(segid " " and resid "48 " and name "HD23")
OR
(segid " " and resid "48 " and name "HD22")
OR
(segid " " and resid "48 " and name "HD21")
)
5.000 5.000 0.000 peak 8879 weight 0.10000E+01 volume 0.34100E+00 ppm1 7.586 ppm2 0.721
ASSI (
(segid " " and resid "28 " and name "HE21")
)(
(segid " " and resid "46 " and name "HA ")
OR
(segid " " and resid "28 " and name "HA ")
)
6.000 6.000 0.000 peak 8881 weight 0.10000E+01 volume 0.14300E+00 ppm1 7.587 ppm2 4.437
ASSI (
(segid " " and resid "28 " and name "HE22")
)(
(segid " " and resid "28 " and name "HA ")
)
6.000 6.000 0.000 peak 8814 weight 0.10000E+01 volume 0.10900E+00 ppm1 6.856 ppm2 4.439
ASSI (
(segid " " and resid "75 " and name "HD22")
OR
(segid " " and resid "31 " and name "HE22")
)(
(segid " " and resid "75 " and name "HD21")
OR
(segid " " and resid "31 " and name "HE21")
)
2.700 2.700 0.000 peak 8818 weight 0.10000E+01 volume 0.19081E+02 ppm1 6.871 ppm2 7.574
ASSI (
(segid " " and resid "75 " and name "HD22")
)(
(segid " " and resid "75 " and name "HB2 ")
)
6.000 6.000 0.000 peak 8830 weight 0.10000E+01 volume 0.79000E-01 ppm1 6.879 ppm2 2.655
ASSI (
(segid " " and resid "31 " and name "HE22")
)(
(segid " " and resid "31 " and name "HG2 ")
OR
(segid " " and resid "31 " and name "HG1 ")
)
5.000 5.000 0.000 peak 8820 weight 0.10000E+01 volume 0.37800E+00 ppm1 6.891 ppm2 2.441
ASSI (
(segid " " and resid "26 " and name "HN ")
OR
(segid " " and resid "24 " and name "HN ")
)(
(segid " " and resid "43 " and name "HA ")
)
5.000 5.000 0.000 peak 5016 weight 0.10000E+01 volume 0.34500E+00 ppm1 7.677 ppm2 5.437
ASSI (
(segid " " and resid "26 " and name "HN ")
OR
(segid " " and resid "24 " and name "HN ")
)(
(segid " " and resid "65 " and name "HD22")
OR
(segid " " and resid "65 " and name "HD21")
OR
(segid " " and resid "65 " and name "HD13")
OR
(segid " " and resid "65 " and name "HD12")
OR
(segid " " and resid "65 " and name "HD11")
OR
(segid " " and resid "24 " and name "HD23")
OR
(segid " " and resid "24 " and name "HD22")
OR
(segid " " and resid "24 " and name "HD21")
OR
(segid " " and resid "21 " and name "HG13")
OR
(segid " " and resid "21 " and name "HG12")
OR
(segid " " and resid "21 " and name "HG11")
)
3.300 3.300 0.000 peak 5019 weight 0.10000E+01 volume 0.22390E+01 ppm1 7.696 ppm2 0.776
ASSI (
(segid " " and resid "24 " and name "HN ")
)(
(segid " " and resid "23 " and name "HB2 ")
)
5.000 5.000 0.000 peak 5024 weight 0.10000E+01 volume 0.11850E+01 ppm1 7.698 ppm2 1.709
ASSI (
(segid " " and resid "24 " and name "HN ")
)(
(segid " " and resid "24 " and name "HG ")
)
3.300 3.300 0.000 peak 5017 weight 0.10000E+01 volume 0.19200E+01 ppm1 7.698 ppm2 1.908
ASSI (
(segid " " and resid "26 " and name "HN ")
OR
(segid " " and resid "24 " and name "HN ")
)(
(segid " " and resid "24 " and name "HB1 ")
)
3.300 3.300 0.000 peak 5020 weight 0.10000E+01 volume 0.17730E+01 ppm1 7.697 ppm2 2.152
ASSI (
(segid " " and resid "64 " and name "HN ")
)(
(segid " " and resid "61 " and name "HB3 ")
OR
(segid " " and resid "61 " and name "HB2 ")
OR
(segid " " and resid "61 " and name "HB1 ")
)
6.000 6.000 0.000 peak 5436 weight 0.10000E+01 volume 0.16300E+00 ppm1 8.133 ppm2 1.409
ASSI (
(segid " " and resid "64 " and name "HN ")
)(
(segid " " and resid "60 " and name "HA ")
)
6.000 6.000 0.000 peak 5435 weight 0.10000E+01 volume 0.23600E+00 ppm1 8.133 ppm2 4.300
ASSI (
(segid " " and resid "64 " and name "HN ")
)(
(segid " " and resid "68 " and name "HE22")
OR
(segid " " and resid "63 " and name "HE22")
)
6.000 6.000 0.000 peak 5434 weight 0.10000E+01 volume 0.14500E+00 ppm1 8.134 ppm2 6.890
ASSI (
(segid " " and resid "64 " and name "HN ")
)(
(segid " " and resid "63 " and name "HG1 ")
)
6.000 6.000 0.000 peak 5437 weight 0.10000E+01 volume 0.12100E+00 ppm1 8.134 ppm2 2.497
ASSI (
(segid " " and resid "64 " and name "HN ")
)(
(segid " " and resid "66 " and name "HN ")
)
6.000 6.000 0.000 peak 5433 weight 0.10000E+01 volume 0.15500E+00 ppm1 8.132 ppm2 8.899
ASSI (
(segid " " and resid "64 " and name "HN ")
)(
(segid " " and resid "65 " and name "HB1 ")
)
6.000 6.000 0.000 peak 5439 weight 0.10000E+01 volume 0.11200E+00 ppm1 8.133 ppm2 1.691
ASSI (
(segid " " and resid "64 " and name "HN ")
)(
(segid " " and resid "66 " and name "HB1 ")
OR
(segid " " and resid "60 " and name "HB2 ")
OR
(segid " " and resid "60 " and name "HB1 ")
)
6.000 6.000 0.000 peak 5438 weight 0.10000E+01 volume 0.83000E-01 ppm1 8.130 ppm2 2.676
ASSI (
(segid " " and resid "64 " and name "HN ")
)(
(segid " " and resid "65 " and name "HG ")
OR
(segid " " and resid "62 " and name "HB2 ")
)
5.000 5.000 0.000 peak 5428 weight 0.10000E+01 volume 0.33500E+00 ppm1 8.132 ppm2 1.859
ASSI (
(segid " " and resid "64 " and name "HN ")
)(
(segid " " and resid "63 " and name "HA ")
OR
(segid " " and resid "61 " and name "HA ")
)
5.000 5.000 0.000 peak 5427 weight 0.10000E+01 volume 0.10840E+01 ppm1 8.132 ppm2 4.014
ASSI (
(segid " " and resid "64 " and name "HN ")
)(
(segid " " and resid "64 " and name "HB2 ")
)
2.700 2.700 0.000 peak 5419 weight 0.10000E+01 volume 0.30580E+01 ppm1 8.131 ppm2 3.300
ASSI (
(segid " " and resid "64 " and name "HN ")
)(
(segid " " and resid "63 " and name "HG2 ")
)
6.000 6.000 0.000 peak 5431 weight 0.10000E+01 volume 0.21800E+00 ppm1 8.131 ppm2 2.294
ASSI (
(segid " " and resid "64 " and name "HN ")
)(
(segid " " and resid "63 " and name "HN ")
)
5.000 5.000 0.000 peak 5424 weight 0.10000E+01 volume 0.11880E+01 ppm1 8.131 ppm2 7.682
ASSI (
(segid " " and resid "64 " and name "HN ")
)(
(segid " " and resid "65 " and name "HN ")
)
5.000 5.000 0.000 peak 5426 weight 0.10000E+01 volume 0.11680E+01 ppm1 8.132 ppm2 8.518
ASSI (
(segid " " and resid "64 " and name "HN ")
)(
(segid " " and resid "63 " and name "HB2 ")
OR
(segid " " and resid "63 " and name "HB1 ")
)
3.300 3.300 0.000 peak 5423 weight 0.10000E+01 volume 0.15880E+01 ppm1 8.132 ppm2 2.120
ASSI (
(segid " " and resid "64 " and name "HN ")
)(
(segid " " and resid "21 " and name "HG13")
OR
(segid " " and resid "21 " and name "HG12")
OR
(segid " " and resid "21 " and name "HG11")
)
5.000 5.000 0.000 peak 5429 weight 0.10000E+01 volume 0.35200E+00 ppm1 8.131 ppm2 0.773
ASSI (
(segid " " and resid "67 " and name "HN ")
)(
(segid " " and resid "70 " and name "HB3 ")
OR
(segid " " and resid "70 " and name "HB2 ")
OR
(segid " " and resid "70 " and name "HB1 ")
)
6.000 6.000 0.000 peak 5474 weight 0.10000E+01 volume 0.15000E+00 ppm1 7.945 ppm2 1.437
ASSI (
(segid " " and resid "67 " and name "HN ")
)(
(segid " " and resid "67 " and name "HG2 ")
)
5.000 5.000 0.000 peak 5468 weight 0.10000E+01 volume 0.71900E+00 ppm1 7.945 ppm2 1.620
ASSI (
(segid " " and resid "67 " and name "HN ")
)(
(segid " " and resid "68 " and name "HB2 ")
OR
(segid " " and resid "68 " and name "HB1 ")
OR
(segid " " and resid "65 " and name "HB2 ")
)
5.000 5.000 0.000 peak 5472 weight 0.10000E+01 volume 0.32100E+00 ppm1 7.945 ppm2 2.083
ASSI (
(segid " " and resid "67 " and name "HN ")
)(
(segid " " and resid "68 " and name "HG2 ")
OR
(segid " " and resid "68 " and name "HG1 ")
OR
(segid " " and resid "63 " and name "HG2 ")
)
6.000 6.000 0.000 peak 5475 weight 0.10000E+01 volume 0.12900E+00 ppm1 7.942 ppm2 2.283
ASSI (
(segid " " and resid "67 " and name "HN ")
)(
(segid " " and resid "66 " and name "HA ")
)
5.000 5.000 0.000 peak 5469 weight 0.10000E+01 volume 0.50200E+00 ppm1 7.942 ppm2 4.517
ASSI (
(segid " " and resid "67 " and name "HN ")
)(
(segid " " and resid "65 " and name "HN ")
)
6.000 6.000 0.000 peak 5473 weight 0.10000E+01 volume 0.12200E+00 ppm1 7.947 ppm2 8.523
ASSI (
(segid " " and resid "67 " and name "HN ")
)(
(segid " " and resid "67 " and name "HB2 ")
)
2.700 2.700 0.000 peak 5459 weight 0.10000E+01 volume 0.30250E+01 ppm1 7.945 ppm2 1.858
ASSI (
(segid " " and resid "67 " and name "HN ")
)(
(segid " " and resid "66 " and name "HB1 ")
)
5.000 5.000 0.000 peak 5467 weight 0.10000E+01 volume 0.74000E+00 ppm1 7.945 ppm2 2.670
ASSI (
(segid " " and resid "67 " and name "HN ")
)(
(segid " " and resid "66 " and name "HB2 ")
)
5.000 5.000 0.000 peak 5466 weight 0.10000E+01 volume 0.85100E+00 ppm1 7.942 ppm2 2.882
ASSI (
(segid " " and resid "67 " and name "HN ")
)(
(segid " " and resid "67 " and name "HA ")
)
3.300 3.300 0.000 peak 5464 weight 0.10000E+01 volume 0.18640E+01 ppm1 7.942 ppm2 4.090
ASSI (
(segid " " and resid "67 " and name "HN ")
)(
(segid " " and resid "67 " and name "HD2 ")
OR
(segid " " and resid "67 " and name "HD1 ")
)
6.000 6.000 0.000 peak 5470 weight 0.10000E+01 volume 0.27300E+00 ppm1 7.942 ppm2 3.127
ASSI (
(segid " " and resid "67 " and name "HN ")
)(
(segid " " and resid "64 " and name "HB2 ")
OR
(segid " " and resid "64 " and name "HB1 ")
)
6.000 6.000 0.000 peak 5478 weight 0.10000E+01 volume 0.83000E-01 ppm1 7.942 ppm2 3.323
ASSI (
(segid " " and resid "67 " and name "HE ")
)(
(segid " " and resid "67 " and name "HG2 ")
)
6.000 6.000 0.000 peak 5626 weight 0.10000E+01 volume 0.22400E+00 ppm1 7.236 ppm2 1.625
ASSI (
(segid " " and resid "67 " and name "HE ")
)(
(segid " " and resid "67 " and name "HG1 ")
OR
(segid " " and resid "67 " and name "HB2 ")
)
6.000 6.000 0.000 peak 5624 weight 0.10000E+01 volume 0.19400E+00 ppm1 7.235 ppm2 1.832
ASSI (
(segid " " and resid "67 " and name "HE ")
OR
(segid " " and resid "37 " and name "HE ")
)(
(segid " " and resid "67 " and name "HD2 ")
OR
(segid " " and resid "67 " and name "HD1 ")
OR
(segid " " and resid "37 " and name "HD2 ")
OR
(segid " " and resid "37 " and name "HD1 ")
)
5.000 5.000 0.000 peak 5616 weight 0.10000E+01 volume 0.82000E+00 ppm1 7.231 ppm2 3.148
ASSI (
(segid " " and resid "67 " and name "HE ")
OR
(segid " " and resid "37 " and name "HE ")
)(
(segid " " and resid "67 " and name "HA ")
OR
(segid " " and resid "37 " and name "HA ")
)
6.000 6.000 0.000 peak 5627 weight 0.10000E+01 volume 0.99000E-01 ppm1 7.229 ppm2 4.143
ASSI (
(segid " " and resid "67 " and name "HE ")
OR
(segid " " and resid "37 " and name "HE ")
)(
(segid " " and resid "67 " and name "HG2 ")
OR
(segid " " and resid "37 " and name "HB2 ")
OR
(segid " " and resid "37 " and name "HB1 ")
)
6.000 6.000 0.000 peak 5625 weight 0.10000E+01 volume 0.26700E+00 ppm1 7.224 ppm2 1.680
ASSI (
(segid " " and resid "2 " and name "HN ")
)(
(segid " " and resid "1 " and name "HA ")
)
6.000 6.000 0.000 peak 5168 weight 0.10000E+01 volume 0.13700E+00 ppm1 8.689 ppm2 4.280
ASSI (
(segid " " and resid "4 " and name "HN ")
)(
(segid " " and resid "4 " and name "HA2 ")
OR
(segid " " and resid "4 " and name "HA1 ")
)
5.000 5.000 0.000 peak 5263 weight 0.10000E+01 volume 0.34700E+00 ppm1 8.505 ppm2 3.954
ASSI (
(segid " " and resid "4 " and name "HN ")
)(
(segid " " and resid "4 " and name "HA2 ")
)
5.000 5.000 0.000 peak 5262 weight 0.10000E+01 volume 0.37400E+00 ppm1 8.506 ppm2 3.894
ASSI (
(segid " " and resid "5 " and name "HN ")
)(
(segid " " and resid "5 " and name "HG23")
OR
(segid " " and resid "5 " and name "HG13")
OR
(segid " " and resid "5 " and name "HG12")
OR
(segid " " and resid "5 " and name "HG11")
)
5.000 5.000 0.000 peak 5106 weight 0.10000E+01 volume 0.10180E+01 ppm1 8.148 ppm2 0.866
ASSI (
(segid " " and resid "5 " and name "HN ")
)(
(segid " " and resid "4 " and name "HA1 ")
)
3.300 3.300 0.000 peak 5103 weight 0.10000E+01 volume 0.19320E+01 ppm1 8.148 ppm2 3.957
ASSI (
(segid " " and resid "6 " and name "HN ")
)(
(segid " " and resid "4 " and name "HA2 ")
)
6.000 6.000 0.000 peak 5133 weight 0.10000E+01 volume 0.65000E-01 ppm1 8.338 ppm2 3.861
ASSI (
(segid " " and resid "6 " and name "HN ")
)(
(segid " " and resid "5 " and name "HA ")
)
2.700 2.700 0.000 peak 5123 weight 0.10000E+01 volume 0.40470E+01 ppm1 8.335 ppm2 4.153
ASSI (
(segid " " and resid "6 " and name "HN ")
)(
(segid " " and resid "6 " and name "HG23")
OR
(segid " " and resid "6 " and name "HG22")
OR
(segid " " and resid "6 " and name "HG21")
)
5.000 5.000 0.000 peak 5127 weight 0.10000E+01 volume 0.42400E+00 ppm1 8.335 ppm2 1.092
ASSI (
(segid " " and resid "6 " and name "HN ")
)(
(segid " " and resid "5 " and name "HG23")
OR
(segid " " and resid "5 " and name "HG22")
OR
(segid " " and resid "5 " and name "HG21")
OR
(segid " " and resid "5 " and name "HG13")
OR
(segid " " and resid "5 " and name "HG12")
)
5.000 5.000 0.000 peak 5128 weight 0.10000E+01 volume 0.45000E+00 ppm1 8.336 ppm2 0.871
ASSI (
(segid " " and resid "6 " and name "HN ")
)(
(segid " " and resid "5 " and name "HB ")
)
5.000 5.000 0.000 peak 5129 weight 0.10000E+01 volume 0.37700E+00 ppm1 8.335 ppm2 2.017
ASSI (
(segid " " and resid "6 " and name "HN ")
)(
(segid " " and resid "6 " and name "HB ")
)
5.000 5.000 0.000 peak 5125 weight 0.10000E+01 volume 0.10310E+01 ppm1 8.336 ppm2 4.026
ASSI (
(segid " " and resid "7 " and name "HN ")
)(
(segid " " and resid "9 " and name "HN ")
)
6.000 6.000 0.000 peak 4723 weight 0.10000E+01 volume 0.89000E-01 ppm1 8.399 ppm2 9.101
ASSI (
(segid " " and resid "7 " and name "HN ")
)(
(segid " " and resid "5 " and name "HG23")
OR
(segid " " and resid "5 " and name "HG22")
OR
(segid " " and resid "5 " and name "HG21")
OR
(segid " " and resid "5 " and name "HG13")
OR
(segid " " and resid "5 " and name "HG12")
)
6.000 6.000 0.000 peak 4724 weight 0.10000E+01 volume 0.62000E-01 ppm1 8.397 ppm2 0.882
ASSI (
(segid " " and resid "7 " and name "HN ")
)(
(segid " " and resid "6 " and name "HG23")
OR
(segid " " and resid "6 " and name "HG22")
OR
(segid " " and resid "6 " and name "HG21")
)
5.000 5.000 0.000 peak 4718 weight 0.10000E+01 volume 0.38300E+00 ppm1 8.398 ppm2 1.094
ASSI (
(segid " " and resid "7 " and name "HN ")
)(
(segid " " and resid "7 " and name "HG2 ")
OR
(segid " " and resid "7 " and name "HG1 ")
)
5.000 5.000 0.000 peak 4719 weight 0.10000E+01 volume 0.44900E+00 ppm1 8.398 ppm2 1.287
ASSI (
(segid " " and resid "7 " and name "HN ")
)(
(segid " " and resid "6 " and name "HB ")
)
5.000 5.000 0.000 peak 4717 weight 0.10000E+01 volume 0.53900E+00 ppm1 8.399 ppm2 4.046
ASSI (
(segid " " and resid "7 " and name "HN ")
)(
(segid " " and resid "7 " and name "HB2 ")
)
5.000 5.000 0.000 peak 4716 weight 0.10000E+01 volume 0.14390E+01 ppm1 8.398 ppm2 1.664
ASSI (
(segid " " and resid "8 " and name "HN ")
)(
(segid " " and resid "6 " and name "HG23")
OR
(segid " " and resid "6 " and name "HG22")
OR
(segid " " and resid "6 " and name "HG21")
)
6.000 6.000 0.000 peak 5305 weight 0.10000E+01 volume 0.92000E-01 ppm1 8.485 ppm2 1.087
ASSI (
(segid " " and resid "8 " and name "HN ")
)(
(segid " " and resid "7 " and name "HB2 ")
OR
(segid " " and resid "7 " and name "HB1 ")
)
5.000 5.000 0.000 peak 5299 weight 0.10000E+01 volume 0.48200E+00 ppm1 8.481 ppm2 1.696
ASSI (
(segid " " and resid "8 " and name "HN ")
)(
(segid " " and resid "8 " and name "HB1 ")
)
5.000 5.000 0.000 peak 5297 weight 0.10000E+01 volume 0.11430E+01 ppm1 8.482 ppm2 2.916
ASSI (
(segid " " and resid "8 " and name "HN ")
)(
(segid " " and resid "7 " and name "HA ")
)
2.700 2.700 0.000 peak 5283 weight 0.10000E+01 volume 0.41330E+01 ppm1 8.482 ppm2 4.236
ASSI (
(segid " " and resid "8 " and name "HN ")
)(
(segid " " and resid "9 " and name "HA ")
)
6.000 6.000 0.000 peak 5304 weight 0.10000E+01 volume 0.14100E+00 ppm1 8.481 ppm2 4.418
ASSI (
(segid " " and resid "8 " and name "HN ")
)(
(segid " " and resid "8 " and name "HB2 ")
)
3.300 3.300 0.000 peak 5296 weight 0.10000E+01 volume 0.15730E+01 ppm1 8.482 ppm2 2.610
ASSI (
(segid " " and resid "8 " and name "HN ")
)(
(segid " " and resid "9 " and name "HN ")
)
6.000 6.000 0.000 peak 5301 weight 0.10000E+01 volume 0.27900E+00 ppm1 8.482 ppm2 9.132
ASSI (
(segid " " and resid "8 " and name "HN ")
)(
(segid " " and resid "7 " and name "HG2 ")
OR
(segid " " and resid "7 " and name "HG1 ")
)
5.000 5.000 0.000 peak 5202 weight 0.10000E+01 volume 0.40000E+00 ppm1 8.484 ppm2 1.292
ASSI (
(segid " " and resid "9 " and name "HN ")
)(
(segid " " and resid "9 " and name "HD22")
)
6.000 6.000 0.000 peak 4578 weight 0.10000E+01 volume 0.11000E+00 ppm1 9.151 ppm2 6.858
ASSI (
(segid " " and resid "9 " and name "HN ")
)(
(segid " " and resid "9 " and name "HB1 ")
)
5.000 5.000 0.000 peak 4572 weight 0.10000E+01 volume 0.11360E+01 ppm1 9.150 ppm2 2.700
ASSI (
(segid " " and resid "9 " and name "HN ")
)(
(segid " " and resid "8 " and name "HB1 ")
)
5.000 5.000 0.000 peak 4575 weight 0.10000E+01 volume 0.34400E+00 ppm1 9.150 ppm2 2.914
ASSI (
(segid " " and resid "9 " and name "HN ")
)(
(segid " " and resid "8 " and name "HA ")
)
3.300 3.300 0.000 peak 4570 weight 0.10000E+01 volume 0.18390E+01 ppm1 9.149 ppm2 4.599
ASSI (
(segid " " and resid "9 " and name "HN ")
)(
(segid " " and resid "10 " and name "HG23")
OR
(segid " " and resid "10 " and name "HG22")
OR
(segid " " and resid "10 " and name "HG21")
)
6.000 6.000 0.000 peak 4576 weight 0.10000E+01 volume 0.17700E+00 ppm1 9.148 ppm2 0.717
ASSI (
(segid " " and resid "9 " and name "HN ")
)(
(segid " " and resid "10 " and name "HA ")
OR
(segid " " and resid "7 " and name "HA ")
)
6.000 6.000 0.000 peak 4580 weight 0.10000E+01 volume 0.95000E-01 ppm1 9.149 ppm2 4.233
ASSI (
(segid " " and resid "10 " and name "HN ")
)(
(segid " " and resid "11 " and name "HG23")
OR
(segid " " and resid "11 " and name "HG22")
OR
(segid " " and resid "11 " and name "HG21")
)
6.000 6.000 0.000 peak 4897 weight 0.10000E+01 volume 0.80000E-01 ppm1 7.688 ppm2 1.010
ASSI (
(segid " " and resid "10 " and name "HN ")
)(
(segid " " and resid "8 " and name "HN ")
)
6.000 6.000 0.000 peak 4898 weight 0.10000E+01 volume 0.10000E+00 ppm1 7.689 ppm2 8.460
ASSI (
(segid " " and resid "10 " and name "HN ")
)(
(segid " " and resid "8 " and name "HA ")
)
5.000 5.000 0.000 peak 4890 weight 0.10000E+01 volume 0.58100E+00 ppm1 7.691 ppm2 4.599
ASSI (
(segid " " and resid "10 " and name "HN ")
)(
(segid " " and resid "9 " and name "HB2 ")
OR
(segid " " and resid "9 " and name "HB1 ")
)
5.000 5.000 0.000 peak 4885 weight 0.10000E+01 volume 0.11300E+01 ppm1 7.691 ppm2 2.698
ASSI (
(segid " " and resid "10 " and name "HN ")
)(
(segid " " and resid "10 " and name "HB ")
)
5.000 5.000 0.000 peak 4889 weight 0.10000E+01 volume 0.77700E+00 ppm1 7.692 ppm2 1.721
ASSI (
(segid " " and resid "10 " and name "HN ")
)(
(segid " " and resid "10 " and name "HG12")
)
5.000 5.000 0.000 peak 4892 weight 0.10000E+01 volume 0.41800E+00 ppm1 7.691 ppm2 0.818
ASSI (
(segid " " and resid "10 " and name "HN ")
)(
(segid " " and resid "8 " and name "HB1 ")
)
5.000 5.000 0.000 peak 4888 weight 0.10000E+01 volume 0.97000E+00 ppm1 7.692 ppm2 2.916
ASSI (
(segid " " and resid "10 " and name "HN ")
)(
(segid " " and resid "9 " and name "HN ")
)
3.300 3.300 0.000 peak 4883 weight 0.10000E+01 volume 0.19040E+01 ppm1 7.692 ppm2 9.132
ASSI (
(segid " " and resid "10 " and name "HN ")
)(
(segid " " and resid "10 " and name "HG23")
OR
(segid " " and resid "10 " and name "HG22")
OR
(segid " " and resid "10 " and name "HG21")
)
3.300 3.300 0.000 peak 4884 weight 0.10000E+01 volume 0.21040E+01 ppm1 7.691 ppm2 0.706
ASSI (
(segid " " and resid "10 " and name "HN ")
)(
(segid " " and resid "10 " and name "HG11")
)
6.000 6.000 0.000 peak 4893 weight 0.10000E+01 volume 0.26800E+00 ppm1 7.692 ppm2 1.441
ASSI (
(segid " " and resid "10 " and name "HN ")
)(
(segid " " and resid "9 " and name "HA ")
)
5.000 5.000 0.000 peak 4887 weight 0.10000E+01 volume 0.85100E+00 ppm1 7.692 ppm2 4.438
ASSI (
(segid " " and resid "10 " and name "HN ")
)(
(segid " " and resid "11 " and name "HN ")
)
5.000 5.000 0.000 peak 4891 weight 0.10000E+01 volume 0.33300E+00 ppm1 7.690 ppm2 8.182
ASSI (
(segid " " and resid "11 " and name "HN ")
)(
(segid " " and resid "10 " and name "HG12")
)
5.000 5.000 0.000 peak 5117 weight 0.10000E+01 volume 0.11480E+01 ppm1 8.206 ppm2 0.813
ASSI (
(segid " " and resid "11 " and name "HN ")
)(
(segid " " and resid "11 " and name "HB ")
)
5.000 5.000 0.000 peak 5114 weight 0.10000E+01 volume 0.14450E+01 ppm1 8.205 ppm2 3.887
ASSI (
(segid " " and resid "11 " and name "HN ")
)(
(segid " " and resid "11 " and name "HG23")
OR
(segid " " and resid "11 " and name "HG22")
OR
(segid " " and resid "11 " and name "HG21")
)
5.000 5.000 0.000 peak 5120 weight 0.10000E+01 volume 0.54500E+00 ppm1 8.206 ppm2 0.995
ASSI (
(segid " " and resid "11 " and name "HN ")
)(
(segid " " and resid "10 " and name "HA ")
)
2.700 2.700 0.000 peak 5113 weight 0.10000E+01 volume 0.34420E+01 ppm1 8.206 ppm2 4.211
ASSI (
(segid " " and resid "11 " and name "HN ")
)(
(segid " " and resid "10 " and name "HD13")
OR
(segid " " and resid "10 " and name "HD11")
OR
(segid " " and resid "10 " and name "HG23")
OR
(segid " " and resid "10 " and name "HG22")
OR
(segid " " and resid "10 " and name "HG21")
)
5.000 5.000 0.000 peak 5116 weight 0.10000E+01 volume 0.10560E+01 ppm1 8.206 ppm2 0.721
ASSI (
(segid " " and resid "11 " and name "HN ")
)(
(segid " " and resid "10 " and name "HG11")
)
5.000 5.000 0.000 peak 5115 weight 0.10000E+01 volume 0.12440E+01 ppm1 8.205 ppm2 1.440
ASSI (
(segid " " and resid "11 " and name "HN ")
)(
(segid " " and resid "10 " and name "HB ")
)
5.000 5.000 0.000 peak 5118 weight 0.10000E+01 volume 0.66100E+00 ppm1 8.206 ppm2 1.721
ASSI (
(segid " " and resid "12 " and name "HN ")
)(
(segid " " and resid "38 " and name "HB3 ")
OR
(segid " " and resid "38 " and name "HB2 ")
OR
(segid " " and resid "36 " and name "HB2 ")
)
6.000 6.000 0.000 peak 5583 weight 0.10000E+01 volume 0.20200E+00 ppm1 8.193 ppm2 1.357
ASSI (
(segid " " and resid "12 " and name "HN ")
)(
(segid " " and resid "35 " and name "HA2 ")
)
5.000 5.000 0.000 peak 5579 weight 0.10000E+01 volume 0.41700E+00 ppm1 8.200 ppm2 3.644
ASSI (
(segid " " and resid "12 " and name "HN ")
)(
(segid " " and resid "11 " and name "HG23")
OR
(segid " " and resid "11 " and name "HG22")
OR
(segid " " and resid "11 " and name "HG21")
)
5.000 5.000 0.000 peak 5572 weight 0.10000E+01 volume 0.93500E+00 ppm1 8.199 ppm2 0.993
ASSI (
(segid " " and resid "12 " and name "HN ")
)(
(segid " " and resid "30 " and name "HD21")
)
6.000 6.000 0.000 peak 5580 weight 0.10000E+01 volume 0.23600E+00 ppm1 8.200 ppm2 7.281
ASSI (
(segid " " and resid "12 " and name "HN ")
)(
(segid " " and resid "12 " and name "HB1 ")
)
5.000 5.000 0.000 peak 5576 weight 0.10000E+01 volume 0.86700E+00 ppm1 8.199 ppm2 2.610
ASSI (
(segid " " and resid "12 " and name "HN ")
)(
(segid " " and resid "11 " and name "HB ")
)
5.000 5.000 0.000 peak 5577 weight 0.10000E+01 volume 0.59000E+00 ppm1 8.201 ppm2 3.875
ASSI (
(segid " " and resid "12 " and name "HN ")
)(
(segid " " and resid "11 " and name "HA ")
)
2.700 2.700 0.000 peak 5524 weight 0.10000E+01 volume 0.34310E+01 ppm1 8.201 ppm2 4.472
ASSI (
(segid " " and resid "12 " and name "HN ")
)(
(segid " " and resid "30 " and name "HD22")
)
5.000 5.000 0.000 peak 5578 weight 0.10000E+01 volume 0.34700E+00 ppm1 8.198 ppm2 6.758
ASSI (
(segid " " and resid "12 " and name "HN ")
)(
(segid " " and resid "12 " and name "HB2 ")
)
5.000 5.000 0.000 peak 5573 weight 0.10000E+01 volume 0.11640E+01 ppm1 8.199 ppm2 3.016
ASSI (
(segid " " and resid "12 " and name "HN ")
)(
(segid " " and resid "40 " and name "HD13")
OR
(segid " " and resid "40 " and name "HD12")
OR
(segid " " and resid "40 " and name "HD11")
OR
(segid " " and resid "10 " and name "HG23")
OR
(segid " " and resid "10 " and name "HG22")
)
6.000 6.000 0.000 peak 5582 weight 0.10000E+01 volume 0.19500E+00 ppm1 8.202 ppm2 0.719
ASSI (
(segid " " and resid "13 " and name "HN ")
)(
(segid " " and resid "12 " and name "HA ")
)
5.000 5.000 0.000 peak 5201 weight 0.10000E+01 volume 0.62400E+00 ppm1 9.320 ppm2 5.048
ASSI (
(segid " " and resid "13 " and name "HN ")
)(
(segid " " and resid "13 " and name "HB2 ")
OR
(segid " " and resid "13 " and name "HB1 ")
)
6.000 6.000 0.000 peak 5204 weight 0.10000E+01 volume 0.20500E+00 ppm1 9.321 ppm2 3.817
ASSI (
(segid " " and resid "14 " and name "HN ")
)(
(segid " " and resid "13 " and name "HA ")
)
5.000 5.000 0.000 peak 5548 weight 0.10000E+01 volume 0.40000E+00 ppm1 8.100 ppm2 4.353
ASSI (
(segid " " and resid "14 " and name "HN ")
)(
(segid " " and resid "14 " and name "HG2 ")
OR
(segid " " and resid "14 " and name "HG1 ")
)
5.000 5.000 0.000 peak 5546 weight 0.10000E+01 volume 0.50900E+00 ppm1 8.098 ppm2 1.404
ASSI (
(segid " " and resid "14 " and name "HN ")
)(
(segid " " and resid "12 " and name "HA ")
)
5.000 5.000 0.000 peak 5549 weight 0.10000E+01 volume 0.30300E+00 ppm1 8.099 ppm2 5.048
ASSI (
(segid " " and resid "14 " and name "HN ")
)(
(segid " " and resid "14 " and name "HB2 ")
)
5.000 5.000 0.000 peak 5543 weight 0.10000E+01 volume 0.11930E+01 ppm1 8.099 ppm2 1.788
ASSI (
(segid " " and resid "14 " and name "HN ")
)(
(segid " " and resid "15 " and name "HN ")
)
6.000 6.000 0.000 peak 5550 weight 0.10000E+01 volume 0.20400E+00 ppm1 8.100 ppm2 8.805
ASSI (
(segid " " and resid "14 " and name "HN ")
)(
(segid " " and resid "13 " and name "HN ")
)
5.000 5.000 0.000 peak 5547 weight 0.10000E+01 volume 0.42700E+00 ppm1 8.100 ppm2 9.305
ASSI (
(segid " " and resid "14 " and name "HN ")
)(
(segid " " and resid "13 " and name "HB2 ")
OR
(segid " " and resid "13 " and name "HB1 ")
)
5.000 5.000 0.000 peak 5544 weight 0.10000E+01 volume 0.10210E+01 ppm1 8.098 ppm2 3.814
ASSI (
(segid " " and resid "15 " and name "HN ")
)(
(segid " " and resid "15 " and name "HG2 ")
)
5.000 5.000 0.000 peak 5248 weight 0.10000E+01 volume 0.13480E+01 ppm1 8.820 ppm2 2.535
ASSI (
(segid " " and resid "15 " and name "HN ")
)(
(segid " " and resid "15 " and name "HG1 ")
)
5.000 5.000 0.000 peak 5250 weight 0.10000E+01 volume 0.86700E+00 ppm1 8.821 ppm2 2.863
ASSI (
(segid " " and resid "15 " and name "HN ")
)(
(segid " " and resid "14 " and name "HA ")
)
2.700 2.700 0.000 peak 5246 weight 0.10000E+01 volume 0.45320E+01 ppm1 8.821 ppm2 4.466
ASSI (
(segid " " and resid "15 " and name "HN ")
)(
(segid " " and resid "14 " and name "HG2 ")
OR
(segid " " and resid "14 " and name "HG1 ")
)
5.000 5.000 0.000 peak 5252 weight 0.10000E+01 volume 0.49800E+00 ppm1 8.820 ppm2 1.403
ASSI (
(segid " " and resid "15 " and name "HN ")
)(
(segid " " and resid "14 " and name "HB2 ")
OR
(segid " " and resid "14 " and name "HB1 ")
)
5.000 5.000 0.000 peak 5253 weight 0.10000E+01 volume 0.79200E+00 ppm1 8.820 ppm2 1.801
ASSI (
(segid " " and resid "15 " and name "HN ")
)(
(segid " " and resid "15 " and name "HB2 ")
)
5.000 5.000 0.000 peak 5247 weight 0.10000E+01 volume 0.13590E+01 ppm1 8.821 ppm2 2.128
ASSI (
(segid " " and resid "15 " and name "HN ")
)(
(segid " " and resid "15 " and name "HB1 ")
)
5.000 5.000 0.000 peak 5251 weight 0.10000E+01 volume 0.78600E+00 ppm1 8.821 ppm2 2.276
ASSI (
(segid " " and resid "15 " and name "HN ")
)(
(segid " " and resid "16 " and name "HN ")
)
6.000 6.000 0.000 peak 5255 weight 0.10000E+01 volume 0.22000E+00 ppm1 8.819 ppm2 9.069
ASSI (
(segid " " and resid "16 " and name "HN ")
)(
(segid " " and resid "49 " and name "HB1 ")
)
6.000 6.000 0.000 peak 4788 weight 0.10000E+01 volume 0.18100E+00 ppm1 9.069 ppm2 3.076
ASSI (
(segid " " and resid "16 " and name "HN ")
)(
(segid " " and resid "15 " and name "HB2 ")
)
5.000 5.000 0.000 peak 4783 weight 0.10000E+01 volume 0.37300E+00 ppm1 9.071 ppm2 2.128
ASSI (
(segid " " and resid "16 " and name "HN ")
)(
(segid " " and resid "51 " and name "HB3 ")
OR
(segid " " and resid "51 " and name "HB2 ")
OR
(segid " " and resid "51 " and name "HB1 ")
)
6.000 6.000 0.000 peak 4781 weight 0.10000E+01 volume 0.27500E+00 ppm1 9.071 ppm2 1.066
ASSI (
(segid " " and resid "16 " and name "HN ")
)(
(segid " " and resid "50 " and name "HB2 ")
)
6.000 6.000 0.000 peak 4789 weight 0.10000E+01 volume 0.15600E+00 ppm1 9.071 ppm2 3.720
ASSI (
(segid " " and resid "16 " and name "HN ")
)(
(segid " " and resid "15 " and name "HA ")
)
2.700 2.700 0.000 peak 4776 weight 0.10000E+01 volume 0.38100E+01 ppm1 9.071 ppm2 4.818
ASSI (
(segid " " and resid "16 " and name "HN ")
)(
(segid " " and resid "57 " and name "HZ2 ")
)
6.000 6.000 0.000 peak 4793 weight 0.10000E+01 volume 0.71000E-01 ppm1 9.073 ppm2 7.308
ASSI (
(segid " " and resid "16 " and name "HN ")
)(
(segid " " and resid "16 " and name "HG23")
OR
(segid " " and resid "16 " and name "HG22")
OR
(segid " " and resid "16 " and name "HG21")
)
3.300 3.300 0.000 peak 4777 weight 0.10000E+01 volume 0.25800E+01 ppm1 9.071 ppm2 1.385
ASSI (
(segid " " and resid "16 " and name "HN ")
)(
(segid " " and resid "15 " and name "HB1 ")
)
5.000 5.000 0.000 peak 4780 weight 0.10000E+01 volume 0.42800E+00 ppm1 9.070 ppm2 2.277
ASSI (
(segid " " and resid "16 " and name "HN ")
)(
(segid " " and resid "16 " and name "HB ")
)
3.300 3.300 0.000 peak 4778 weight 0.10000E+01 volume 0.15480E+01 ppm1 9.071 ppm2 4.285
ASSI (
(segid " " and resid "16 " and name "HN ")
)(
(segid " " and resid "15 " and name "HG1 ")
)
6.000 6.000 0.000 peak 4791 weight 0.10000E+01 volume 0.11100E+00 ppm1 9.072 ppm2 2.864
ASSI (
(segid " " and resid "16 " and name "HN ")
)(
(segid " " and resid "50 " and name "HB1 ")
OR
(segid " " and resid "15 " and name "HG2 ")
)
5.000 5.000 0.000 peak 4784 weight 0.10000E+01 volume 0.45100E+00 ppm1 9.070 ppm2 2.526
ASSI (
(segid " " and resid "16 " and name "HN ")
)(
(segid " " and resid "17 " and name "HN ")
)
6.000 6.000 0.000 peak 4782 weight 0.10000E+01 volume 0.27300E+00 ppm1 9.071 ppm2 7.769
ASSI (
(segid " " and resid "16 " and name "HN ")
)(
(segid " " and resid "15 " and name "HE3 ")
OR
(segid " " and resid "15 " and name "HE2 ")
OR
(segid " " and resid "15 " and name "HE1 ")
)
6.000 6.000 0.000 peak 4790 weight 0.10000E+01 volume 0.10400E+00 ppm1 9.067 ppm2 1.893
ASSI (
(segid " " and resid "17 " and name "HN ")
)(
(segid " " and resid "18 " and name "HN ")
)
6.000 6.000 0.000 peak 5446 weight 0.10000E+01 volume 0.24800E+00 ppm1 7.789 ppm2 7.485
ASSI (
(segid " " and resid "17 " and name "HN ")
)(
(segid " " and resid "17 " and name "HB2 ")
OR
(segid " " and resid "17 " and name "HB1 ")
)
3.300 3.300 0.000 peak 5441 weight 0.10000E+01 volume 0.21560E+01 ppm1 7.788 ppm2 3.803
ASSI (
(segid " " and resid "17 " and name "HN ")
)(
(segid " " and resid "16 " and name "HB ")
)
5.000 5.000 0.000 peak 5442 weight 0.10000E+01 volume 0.80600E+00 ppm1 7.788 ppm2 4.285
ASSI (
(segid " " and resid "17 " and name "HN ")
)(
(segid " " and resid "16 " and name "HA ")
)
2.700 2.700 0.000 peak 5440 weight 0.10000E+01 volume 0.48330E+01 ppm1 7.788 ppm2 4.463
ASSI (
(segid " " and resid "17 " and name "HN ")
)(
(segid " " and resid "16 " and name "HG23")
OR
(segid " " and resid "16 " and name "HG22")
OR
(segid " " and resid "16 " and name "HG21")
)
5.000 5.000 0.000 peak 5443 weight 0.10000E+01 volume 0.55900E+00 ppm1 7.782 ppm2 1.385
ASSI (
(segid " " and resid "18 " and name "HN ")
)(
(segid " " and resid "16 " and name "HG23")
OR
(segid " " and resid "16 " and name "HG22")
OR
(segid " " and resid "16 " and name "HG21")
)
6.000 6.000 0.000 peak 5006 weight 0.10000E+01 volume 0.14000E+00 ppm1 7.503 ppm2 1.393
ASSI (
(segid " " and resid "18 " and name "HN ")
)(
(segid " " and resid "18 " and name "HD2 ")
OR
(segid " " and resid "18 " and name "HD1 ")
)
5.000 5.000 0.000 peak 5002 weight 0.10000E+01 volume 0.34400E+00 ppm1 7.507 ppm2 1.254
ASSI (
(segid " " and resid "18 " and name "HN ")
)(
(segid " " and resid "17 " and name "HB2 ")
OR
(segid " " and resid "17 " and name "HB1 ")
)
3.300 3.300 0.000 peak 4993 weight 0.10000E+01 volume 0.26520E+01 ppm1 7.507 ppm2 3.802
ASSI (
(segid " " and resid "18 " and name "HN ")
)(
(segid " " and resid "18 " and name "HA ")
)
5.000 5.000 0.000 peak 4997 weight 0.10000E+01 volume 0.10550E+01 ppm1 7.508 ppm2 0.646
ASSI (
(segid " " and resid "18 " and name "HN ")
)(
(segid " " and resid "18 " and name "HB1 ")
)
3.300 3.300 0.000 peak 4995 weight 0.10000E+01 volume 0.19560E+01 ppm1 7.507 ppm2 0.760
ASSI (
(segid " " and resid "18 " and name "HN ")
)(
(segid " " and resid "18 " and name "HG2 ")
)
5.000 5.000 0.000 peak 4999 weight 0.10000E+01 volume 0.55200E+00 ppm1 7.506 ppm2 0.174
ASSI (
(segid " " and resid "18 " and name "HN ")
)(
(segid " " and resid "19 " and name "HN ")
)
5.000 5.000 0.000 peak 5000 weight 0.10000E+01 volume 0.37000E+00 ppm1 7.506 ppm2 5.298
ASSI (
(segid " " and resid "18 " and name "HN ")
)(
(segid " " and resid "17 " and name "HA ")
)
2.700 2.700 0.000 peak 4991 weight 0.10000E+01 volume 0.34500E+01 ppm1 7.507 ppm2 4.537
ASSI (
(segid " " and resid "18 " and name "HN ")
)(
(segid " " and resid "18 " and name "HB2 ")
)
3.300 3.300 0.000 peak 4994 weight 0.10000E+01 volume 0.21850E+01 ppm1 7.507 ppm2 0.423
ASSI (
(segid " " and resid "18 " and name "HN ")
)(
(segid " " and resid "57 " and name "HE1 ")
)
6.000 6.000 0.000 peak 5004 weight 0.10000E+01 volume 0.17000E+00 ppm1 7.505 ppm2 10.290
ASSI (
(segid " " and resid "21 " and name "HN ")
)(
(segid " " and resid "21 " and name "HG23")
OR
(segid " " and resid "21 " and name "HG22")
OR
(segid " " and resid "21 " and name "HG21")
)
5.000 5.000 0.000 peak 5554 weight 0.10000E+01 volume 0.13160E+01 ppm1 8.040 ppm2 0.708
ASSI (
(segid " " and resid "21 " and name "HN ")
)(
(segid " " and resid "21 " and name "HG13")
OR
(segid " " and resid "21 " and name "HG12")
OR
(segid " " and resid "21 " and name "HG11")
)
5.000 5.000 0.000 peak 5556 weight 0.10000E+01 volume 0.13770E+01 ppm1 8.039 ppm2 0.768
ASSI (
(segid " " and resid "21 " and name "HN ")
)(
(segid " " and resid "21 " and name "HB ")
)
3.300 3.300 0.000 peak 5552 weight 0.10000E+01 volume 0.19550E+01 ppm1 8.039 ppm2 1.915
ASSI (
(segid " " and resid "21 " and name "HN ")
)(
(segid " " and resid "20 " and name "HA ")
)
2.700 2.700 0.000 peak 5551 weight 0.10000E+01 volume 0.41680E+01 ppm1 8.038 ppm2 4.107
ASSI (
(segid " " and resid "21 " and name "HN ")
)(
(segid " " and resid "24 " and name "HD13")
OR
(segid " " and resid "24 " and name "HD12")
OR
(segid " " and resid "24 " and name "HD11")
)
6.000 6.000 0.000 peak 5561 weight 0.10000E+01 volume 0.20200E+00 ppm1 8.040 ppm2 0.982
ASSI (
(segid " " and resid "21 " and name "HN ")
)(
(segid " " and resid "23 " and name "HB3 ")
OR
(segid " " and resid "23 " and name "HB2 ")
OR
(segid " " and resid "23 " and name "HB1 ")
OR
(segid " " and resid "19 " and name "HB ")
)
5.000 5.000 0.000 peak 5560 weight 0.10000E+01 volume 0.30300E+00 ppm1 8.039 ppm2 1.307
ASSI (
(segid " " and resid "21 " and name "HN ")
)(
(segid " " and resid "20 " and name "HB2 ")
)
5.000 5.000 0.000 peak 5558 weight 0.10000E+01 volume 0.63600E+00 ppm1 8.040 ppm2 1.757
ASSI (
(segid " " and resid "21 " and name "HN ")
)(
(segid " " and resid "20 " and name "HB1 ")
)
5.000 5.000 0.000 peak 5557 weight 0.10000E+01 volume 0.70900E+00 ppm1 8.040 ppm2 2.260
ASSI (
(segid " " and resid "21 " and name "HN ")
)(
(segid " " and resid "23 " and name "HN ")
)
5.000 5.000 0.000 peak 5553 weight 0.10000E+01 volume 0.10390E+01 ppm1 8.040 ppm2 8.413
ASSI (
(segid " " and resid "21 " and name "HN ")
)(
(segid " " and resid "24 " and name "HN ")
OR
(segid " " and resid "23 " and name "HN ")
)
6.000 6.000 0.000 peak 5559 weight 0.10000E+01 volume 0.16300E+00 ppm1 8.041 ppm2 7.708
ASSI (
(segid " " and resid "23 " and name "HN ")
)(
(segid " " and resid "20 " and name "HB2 ")
)
5.000 5.000 0.000 peak 5286 weight 0.10000E+01 volume 0.79700E+00 ppm1 8.429 ppm2 1.757
ASSI (
(segid " " and resid "23 " and name "HN ")
)(
(segid " " and resid "21 " and name "HB ")
)
5.000 5.000 0.000 peak 5285 weight 0.10000E+01 volume 0.66900E+00 ppm1 8.429 ppm2 1.929
ASSI (
(segid " " and resid "23 " and name "HN ")
)(
(segid " " and resid "23 " and name "HB3 ")
OR
(segid " " and resid "23 " and name "HB2 ")
OR
(segid " " and resid "23 " and name "HB1 ")
)
2.700 2.700 0.000 peak 5279 weight 0.10000E+01 volume 0.41260E+01 ppm1 8.430 ppm2 1.327
ASSI (
(segid " " and resid "23 " and name "HN ")
)(
(segid " " and resid "21 " and name "HG23")
OR
(segid " " and resid "21 " and name "HG22")
OR
(segid " " and resid "21 " and name "HG21")
)
5.000 5.000 0.000 peak 5284 weight 0.10000E+01 volume 0.12390E+01 ppm1 8.430 ppm2 0.707
ASSI (
(segid " " and resid "23 " and name "HN ")
)(
(segid " " and resid "23 " and name "HG ")
OR
(segid " " and resid "23 " and name "HB2 ")
)
5.000 5.000 0.000 peak 5290 weight 0.10000E+01 volume 0.40300E+00 ppm1 8.430 ppm2 1.656
ASSI (
(segid " " and resid "23 " and name "HN ")
)(
(segid " " and resid "21 " and name "HG13")
OR
(segid " " and resid "21 " and name "HG12")
OR
(segid " " and resid "21 " and name "HG11")
)
5.000 5.000 0.000 peak 5287 weight 0.10000E+01 volume 0.86000E+00 ppm1 8.430 ppm2 0.795
ASSI (
(segid " " and resid "23 " and name "HN ")
)(
(segid " " and resid "20 " and name "HB1 ")
)
5.000 5.000 0.000 peak 5289 weight 0.10000E+01 volume 0.42200E+00 ppm1 8.429 ppm2 2.255
ASSI (
(segid " " and resid "23 " and name "HN ")
)(
(segid " " and resid "23 " and name "HN ")
)
3.300 3.300 0.000 peak 5281 weight 0.10000E+01 volume 0.16330E+01 ppm1 8.430 ppm2 7.710
ASSI (
(segid " " and resid "23 " and name "HN ")
)(
(segid " " and resid "21 " and name "HA ")
)
5.000 5.000 0.000 peak 5288 weight 0.10000E+01 volume 0.44400E+00 ppm1 8.430 ppm2 3.664
ASSI (
(segid " " and resid "23 " and name "HN ")
)(
(segid " " and resid "24 " and name "HD13")
OR
(segid " " and resid "24 " and name "HD12")
OR
(segid " " and resid "24 " and name "HD11")
)
6.000 6.000 0.000 peak 5293 weight 0.10000E+01 volume 0.11000E+00 ppm1 8.429 ppm2 0.978
ASSI (
(segid " " and resid "23 " and name "HN ")
)(
(segid " " and resid "20 " and name "HB1 ")
)
6.000 6.000 0.000 peak 4836 weight 0.10000E+01 volume 0.24000E+00 ppm1 7.739 ppm2 2.268
ASSI (
(segid " " and resid "23 " and name "HN ")
)(
(segid " " and resid "23 " and name "HD23")
OR
(segid " " and resid "23 " and name "HD22")
OR
(segid " " and resid "23 " and name "HD21")
)
5.000 5.000 0.000 peak 4832 weight 0.10000E+01 volume 0.12150E+01 ppm1 7.737 ppm2 0.821
ASSI (
(segid " " and resid "23 " and name "HN ")
)(
(segid " " and resid "24 " and name "HG ")
)
5.000 5.000 0.000 peak 4833 weight 0.10000E+01 volume 0.63700E+00 ppm1 7.737 ppm2 1.925
ASSI (
(segid " " and resid "23 " and name "HN ")
)(
(segid " " and resid "24 " and name "HD13")
OR
(segid " " and resid "24 " and name "HD12")
OR
(segid " " and resid "24 " and name "HD11")
)
6.000 6.000 0.000 peak 4838 weight 0.10000E+01 volume 0.21700E+00 ppm1 7.737 ppm2 0.977
ASSI (
(segid " " and resid "23 " and name "HN ")
)(
(segid " " and resid "23 " and name "HB3 ")
OR
(segid " " and resid "23 " and name "HB2 ")
OR
(segid " " and resid "23 " and name "HB1 ")
)
5.000 5.000 0.000 peak 4830 weight 0.10000E+01 volume 0.13870E+01 ppm1 7.738 ppm2 1.326
ASSI (
(segid " " and resid "23 " and name "HN ")
)(
(segid " " and resid "23 " and name "HB2 ")
)
3.300 3.300 0.000 peak 4828 weight 0.10000E+01 volume 0.27600E+01 ppm1 7.738 ppm2 1.700
ASSI (
(segid " " and resid "23 " and name "HN ")
)(
(segid " " and resid "24 " and name "HB1 ")
)
6.000 6.000 0.000 peak 4837 weight 0.10000E+01 volume 0.14500E+00 ppm1 7.739 ppm2 2.170
ASSI (
(segid " " and resid "23 " and name "HN ")
)(
(segid " " and resid "21 " and name "HA ")
)
5.000 5.000 0.000 peak 4834 weight 0.10000E+01 volume 0.33200E+00 ppm1 7.737 ppm2 3.658
ASSI (
(segid " " and resid "23 " and name "HN ")
)(
(segid " " and resid "21 " and name "HN ")
)
6.000 6.000 0.000 peak 4835 weight 0.10000E+01 volume 0.13700E+00 ppm1 7.737 ppm2 8.032
ASSI (
(segid " " and resid "24 " and name "HN ")
)(
(segid " " and resid "24 " and name "HB2 ")
)
3.300 3.300 0.000 peak 5021 weight 0.10000E+01 volume 0.15900E+01 ppm1 7.697 ppm2 1.287
ASSI (
(segid " " and resid "24 " and name "HN ")
)(
(segid " " and resid "21 " and name "HA ")
)
5.000 5.000 0.000 peak 5023 weight 0.10000E+01 volume 0.63400E+00 ppm1 7.698 ppm2 3.664
ASSI (
(segid " " and resid "24 " and name "HN ")
)(
(segid " " and resid "24 " and name "HD13")
OR
(segid " " and resid "24 " and name "HD12")
OR
(segid " " and resid "24 " and name "HD11")
)
5.000 5.000 0.000 peak 5022 weight 0.10000E+01 volume 0.10000E+01 ppm1 7.698 ppm2 0.984
ASSI (
(segid " " and resid "24 " and name "HN ")
)(
(segid " " and resid "23 " and name "HA ")
)
5.000 5.000 0.000 peak 5025 weight 0.10000E+01 volume 0.73800E+00 ppm1 7.697 ppm2 4.222
ASSI (
(segid " " and resid "24 " and name "HN ")
)(
(segid " " and resid "23 " and name "HN ")
)
6.000 6.000 0.000 peak 5026 weight 0.10000E+01 volume 0.21700E+00 ppm1 7.700 ppm2 8.415
ASSI (
(segid " " and resid "25 " and name "HN ")
)(
(segid " " and resid "26 " and name "HB1 ")
)
6.000 6.000 0.000 peak 5277 weight 0.10000E+01 volume 0.83000E-01 ppm1 8.820 ppm2 3.333
ASSI (
(segid " " and resid "25 " and name "HN ")
)(
(segid " " and resid "26 " and name "HB2 ")
)
6.000 6.000 0.000 peak 5278 weight 0.10000E+01 volume 0.85000E-01 ppm1 8.821 ppm2 3.139
ASSI (
(segid " " and resid "25 " and name "HN ")
)(
(segid " " and resid "42 " and name "HB1 ")
OR
(segid " " and resid "24 " and name "HG ")
)
6.000 6.000 0.000 peak 5272 weight 0.10000E+01 volume 0.26800E+00 ppm1 8.824 ppm2 1.919
ASSI (
(segid " " and resid "25 " and name "HN ")
)(
(segid " " and resid "24 " and name "HB1 ")
)
6.000 6.000 0.000 peak 5271 weight 0.10000E+01 volume 0.29900E+00 ppm1 8.823 ppm2 2.150
ASSI (
(segid " " and resid "25 " and name "HN ")
)(
(segid " " and resid "43 " and name "HA ")
)
5.000 5.000 0.000 peak 5267 weight 0.10000E+01 volume 0.72000E+00 ppm1 8.825 ppm2 5.435
ASSI (
(segid " " and resid "25 " and name "HN ")
)(
(segid " " and resid "25 " and name "HG23")
OR
(segid " " and resid "25 " and name "HG22")
OR
(segid " " and resid "25 " and name "HG21")
)
5.000 5.000 0.000 peak 5266 weight 0.10000E+01 volume 0.14610E+01 ppm1 8.824 ppm2 0.726
ASSI (
(segid " " and resid "25 " and name "HN ")
)(
(segid " " and resid "25 " and name "HG11")
)
5.000 5.000 0.000 peak 5268 weight 0.10000E+01 volume 0.69900E+00 ppm1 8.825 ppm2 1.055
ASSI (
(segid " " and resid "25 " and name "HN ")
)(
(segid " " and resid "24 " and name "HB2 ")
)
5.000 5.000 0.000 peak 5270 weight 0.10000E+01 volume 0.55900E+00 ppm1 8.822 ppm2 1.287
ASSI (
(segid " " and resid "25 " and name "HN ")
)(
(segid " " and resid "25 " and name "HB ")
)
5.000 5.000 0.000 peak 5269 weight 0.10000E+01 volume 0.56800E+00 ppm1 8.823 ppm2 1.754
ASSI (
(segid " " and resid "25 " and name "HN ")
)(
(segid " " and resid "43 " and name "HB ")
)
6.000 6.000 0.000 peak 5273 weight 0.10000E+01 volume 0.22700E+00 ppm1 8.823 ppm2 4.853
ASSI (
(segid " " and resid "25 " and name "HN ")
)(
(segid " " and resid "26 " and name "HA ")
)
6.000 6.000 0.000 peak 5275 weight 0.10000E+01 volume 0.14500E+00 ppm1 8.824 ppm2 4.982
ASSI (
(segid " " and resid "25 " and name "HN ")
)(
(segid " " and resid "26 " and name "HN ")
)
3.300 3.300 0.000 peak 5264 weight 0.10000E+01 volume 0.19150E+01 ppm1 8.825 ppm2 7.655
ASSI (
(segid " " and resid "26 " and name "HN ")
)(
(segid " " and resid "42 " and name "HG1 ")
)
6.000 6.000 0.000 peak 5018 weight 0.10000E+01 volume 0.10300E+00 ppm1 7.675 ppm2 2.719
ASSI (
(segid " " and resid "26 " and name "HN ")
)(
(segid " " and resid "25 " and name "HG11")
)
5.000 5.000 0.000 peak 5014 weight 0.10000E+01 volume 0.10130E+01 ppm1 7.673 ppm2 1.056
ASSI (
(segid " " and resid "26 " and name "HN ")
)(
(segid " " and resid "26 " and name "HB2 ")
)
5.000 5.000 0.000 peak 5011 weight 0.10000E+01 volume 0.64700E+00 ppm1 7.673 ppm2 3.129
ASSI (
(segid " " and resid "26 " and name "HN ")
)(
(segid " " and resid "26 " and name "HB1 ")
)
5.000 5.000 0.000 peak 5010 weight 0.10000E+01 volume 0.60200E+00 ppm1 7.673 ppm2 3.332
ASSI (
(segid " " and resid "26 " and name "HN ")
)(
(segid " " and resid "42 " and name "HN ")
)
5.000 5.000 0.000 peak 5012 weight 0.10000E+01 volume 0.63400E+00 ppm1 7.672 ppm2 8.530
ASSI (
(segid " " and resid "26 " and name "HN ")
)(
(segid " " and resid "42 " and name "HB2 ")
OR
(segid " " and resid "25 " and name "HB ")
)
5.000 5.000 0.000 peak 5013 weight 0.10000E+01 volume 0.11570E+01 ppm1 7.675 ppm2 1.756
ASSI (
(segid " " and resid "27 " and name "HN ")
)(
(segid " " and resid "42 " and name "HN ")
OR
(segid " " and resid "26 " and name "HE1 ")
)
6.000 6.000 0.000 peak 5081 weight 0.10000E+01 volume 0.13200E+00 ppm1 7.849 ppm2 8.520
ASSI (
(segid " " and resid "27 " and name "HN ")
)(
(segid " " and resid "26 " and name "HD2 ")
)
6.000 6.000 0.000 peak 5078 weight 0.10000E+01 volume 0.10000E+00 ppm1 7.853 ppm2 7.306
ASSI (
(segid " " and resid "27 " and name "HN ")
)(
(segid " " and resid "65 " and name "HD13")
OR
(segid " " and resid "65 " and name "HD12")
OR
(segid " " and resid "65 " and name "HD11")
)
5.000 5.000 0.000 peak 5071 weight 0.10000E+01 volume 0.79400E+00 ppm1 7.849 ppm2 0.794
ASSI (
(segid " " and resid "27 " and name "HN ")
)(
(segid " " and resid "26 " and name "HB2 ")
)
5.000 5.000 0.000 peak 5068 weight 0.10000E+01 volume 0.71300E+00 ppm1 7.849 ppm2 3.128
ASSI (
(segid " " and resid "27 " and name "HN ")
)(
(segid " " and resid "28 " and name "HN ")
)
6.000 6.000 0.000 peak 5075 weight 0.10000E+01 volume 0.19000E+00 ppm1 7.848 ppm2 8.684
ASSI (
(segid " " and resid "27 " and name "HN ")
)(
(segid " " and resid "27 " and name "HB2 ")
)
6.000 6.000 0.000 peak 5074 weight 0.10000E+01 volume 0.22300E+00 ppm1 7.849 ppm2 2.807
ASSI (
(segid " " and resid "27 " and name "HN ")
)(
(segid " " and resid "26 " and name "HA ")
)
2.700 2.700 0.000 peak 5066 weight 0.10000E+01 volume 0.33260E+01 ppm1 7.850 ppm2 4.985
ASSI (
(segid " " and resid "27 " and name "HN ")
)(
(segid " " and resid "27 " and name "HB1 ")
)
5.000 5.000 0.000 peak 5073 weight 0.10000E+01 volume 0.31400E+00 ppm1 7.849 ppm2 2.538
ASSI (
(segid " " and resid "27 " and name "HN ")
)(
(segid " " and resid "26 " and name "HB1 ")
)
5.000 5.000 0.000 peak 5070 weight 0.10000E+01 volume 0.62900E+00 ppm1 7.848 ppm2 3.335
ASSI (
(segid " " and resid "27 " and name "HN ")
)(
(segid " " and resid "27 " and name "HE2 ")
OR
(segid " " and resid "27 " and name "HE1 ")
)
6.000 6.000 0.000 peak 5076 weight 0.10000E+01 volume 0.16800E+00 ppm1 7.850 ppm2 6.808
ASSI (
(segid " " and resid "27 " and name "HN ")
)(
(segid " " and resid "27 " and name "HD2 ")
OR
(segid " " and resid "27 " and name "HD1 ")
)
5.000 5.000 0.000 peak 5069 weight 0.10000E+01 volume 0.76700E+00 ppm1 7.848 ppm2 6.687
ASSI (
(segid " " and resid "28 " and name "HN ")
)(
(segid " " and resid "41 " and name "HG ")
OR
(segid " " and resid "39 " and name "HB ")
)
6.000 6.000 0.000 peak 4711 weight 0.10000E+01 volume 0.12400E+00 ppm1 8.702 ppm2 1.677
ASSI (
(segid " " and resid "28 " and name "HN ")
)(
(segid " " and resid "29 " and name "HN ")
)
6.000 6.000 0.000 peak 4709 weight 0.10000E+01 volume 0.17900E+00 ppm1 8.702 ppm2 9.061
ASSI (
(segid " " and resid "28 " and name "HN ")
)(
(segid " " and resid "40 " and name "HN ")
)
5.000 5.000 0.000 peak 4700 weight 0.10000E+01 volume 0.78000E+00 ppm1 8.701 ppm2 9.334
ASSI (
(segid " " and resid "28 " and name "HN ")
)(
(segid " " and resid "28 " and name "HG1 ")
)
5.000 5.000 0.000 peak 4704 weight 0.10000E+01 volume 0.59000E+00 ppm1 8.702 ppm2 2.282
ASSI (
(segid " " and resid "28 " and name "HN ")
)(
(segid " " and resid "41 " and name "HA ")
OR
(segid " " and resid "40 " and name "HA ")
)
5.000 5.000 0.000 peak 4706 weight 0.10000E+01 volume 0.38100E+00 ppm1 8.702 ppm2 4.959
ASSI (
(segid " " and resid "28 " and name "HN ")
)(
(segid " " and resid "40 " and name "HG23")
OR
(segid " " and resid "40 " and name "HG22")
OR
(segid " " and resid "40 " and name "HG21")
)
5.000 5.000 0.000 peak 4705 weight 0.10000E+01 volume 0.59200E+00 ppm1 8.701 ppm2 0.818
ASSI (
(segid " " and resid "28 " and name "HN ")
)(
(segid " " and resid "40 " and name "HG12")
)
6.000 6.000 0.000 peak 4710 weight 0.10000E+01 volume 0.13800E+00 ppm1 8.702 ppm2 1.228
ASSI (
(segid " " and resid "28 " and name "HN ")
)(
(segid " " and resid "40 " and name "HG11")
)
6.000 6.000 0.000 peak 4713 weight 0.10000E+01 volume 0.90000E-01 ppm1 8.702 ppm2 1.363
ASSI (
(segid " " and resid "28 " and name "HN ")
)(
(segid " " and resid "40 " and name "HB ")
)
5.000 5.000 0.000 peak 4698 weight 0.10000E+01 volume 0.11530E+01 ppm1 8.701 ppm2 1.971
ASSI (
(segid " " and resid "28 " and name "HN ")
)(
(segid " " and resid "28 " and name "HG2 ")
)
5.000 5.000 0.000 peak 4703 weight 0.10000E+01 volume 0.79500E+00 ppm1 8.701 ppm2 2.131
ASSI (
(segid " " and resid "28 " and name "HN ")
)(
(segid " " and resid "27 " and name "HB1 ")
)
5.000 5.000 0.000 peak 4701 weight 0.10000E+01 volume 0.68800E+00 ppm1 8.701 ppm2 2.541
ASSI (
(segid " " and resid "28 " and name "HN ")
)(
(segid " " and resid "27 " and name "HB2 ")
)
5.000 5.000 0.000 peak 4699 weight 0.10000E+01 volume 0.92100E+00 ppm1 8.702 ppm2 2.804
ASSI (
(segid " " and resid "28 " and name "HN ")
)(
(segid " " and resid "28 " and name "HE22")
OR
(segid " " and resid "27 " and name "HE2 ")
)
6.000 6.000 0.000 peak 4712 weight 0.10000E+01 volume 0.13600E+00 ppm1 8.704 ppm2 6.815
ASSI (
(segid " " and resid "28 " and name "HN ")
)(
(segid " " and resid "41 " and name "HD22")
OR
(segid " " and resid "39 " and name "HG23")
OR
(segid " " and resid "39 " and name "HG22")
OR
(segid " " and resid "39 " and name "HG21")
)
5.000 5.000 0.000 peak 4697 weight 0.10000E+01 volume 0.14250E+01 ppm1 8.703 ppm2 0.713
ASSI (
(segid " " and resid "28 " and name "HN ")
)(
(segid " " and resid "27 " and name "HA ")
)
3.300 3.300 0.000 peak 4695 weight 0.10000E+01 volume 0.25990E+01 ppm1 8.703 ppm2 5.891
ASSI (
(segid " " and resid "28 " and name "HN ")
)(
(segid " " and resid "27 " and name "HD2 ")
OR
(segid " " and resid "27 " and name "HD1 ")
)
5.000 5.000 0.000 peak 4702 weight 0.10000E+01 volume 0.63600E+00 ppm1 8.703 ppm2 6.688
ASSI (
(segid " " and resid "29 " and name "HN ")
)(
(segid " " and resid "29 " and name "HE22")
OR
(segid " " and resid "27 " and name "HD2 ")
OR
(segid " " and resid "27 " and name "HD1 ")
)
6.000 6.000 0.000 peak 5176 weight 0.10000E+01 volume 0.20600E+00 ppm1 9.087 ppm2 6.684
ASSI (
(segid " " and resid "29 " and name "HN ")
)(
(segid " " and resid "39 " and name "HD13")
OR
(segid " " and resid "39 " and name "HD12")
OR
(segid " " and resid "39 " and name "HD11")
OR
(segid " " and resid "39 " and name "HG22")
OR
(segid " " and resid "39 " and name "HG21")
)
6.000 6.000 0.000 peak 5175 weight 0.10000E+01 volume 0.24600E+00 ppm1 9.086 ppm2 0.673
ASSI (
(segid " " and resid "29 " and name "HN ")
)(
(segid " " and resid "29 " and name "HG2 ")
OR
(segid " " and resid "29 " and name "HG1 ")
)
5.000 5.000 0.000 peak 5172 weight 0.10000E+01 volume 0.12730E+01 ppm1 9.086 ppm2 2.458
ASSI (
(segid " " and resid "29 " and name "HN ")
)(
(segid " " and resid "29 " and name "HE21")
OR
(segid " " and resid "28 " and name "HE21")
)
6.000 6.000 0.000 peak 5181 weight 0.10000E+01 volume 0.50000E-01 ppm1 9.087 ppm2 7.580
ASSI (
(segid " " and resid "29 " and name "HN ")
)(
(segid " " and resid "29 " and name "HB2 ")
OR
(segid " " and resid "28 " and name "HB2 ")
OR
(segid " " and resid "28 " and name "HB1 ")
)
3.300 3.300 0.000 peak 5170 weight 0.10000E+01 volume 0.28600E+01 ppm1 9.088 ppm2 1.984
ASSI (
(segid " " and resid "29 " and name "HN ")
)(
(segid " " and resid "29 " and name "HB1 ")
)
3.300 3.300 0.000 peak 5171 weight 0.10000E+01 volume 0.19630E+01 ppm1 9.087 ppm2 2.145
ASSI (
(segid " " and resid "29 " and name "HN ")
)(
(segid " " and resid "29 " and name "HA ")
OR
(segid " " and resid "28 " and name "HA ")
)
2.700 2.700 0.000 peak 5169 weight 0.10000E+01 volume 0.42230E+01 ppm1 9.088 ppm2 4.469
ASSI (
(segid " " and resid "29 " and name "HN ")
)(
(segid " " and resid "28 " and name "HE22")
OR
(segid " " and resid "27 " and name "HE2 ")
OR
(segid " " and resid "27 " and name "HE1 ")
)
6.000 6.000 0.000 peak 5178 weight 0.10000E+01 volume 0.98000E-01 ppm1 9.086 ppm2 6.810
ASSI (
(segid " " and resid "29 " and name "HN ")
)(
(segid " " and resid "30 " and name "HN ")
OR
(segid " " and resid "28 " and name "HN ")
)
5.000 5.000 0.000 peak 5173 weight 0.10000E+01 volume 0.43600E+00 ppm1 9.086 ppm2 8.678
ASSI (
(segid " " and resid "29 " and name "HN ")
)(
(segid " " and resid "28 " and name "HG1 ")
)
5.000 5.000 0.000 peak 5174 weight 0.10000E+01 volume 0.34300E+00 ppm1 9.086 ppm2 2.273
ASSI (
(segid " " and resid "29 " and name "HE22")
)(
(segid " " and resid "62 " and name "HE3 ")
OR
(segid " " and resid "62 " and name "HE2 ")
OR
(segid " " and resid "62 " and name "HE1 ")
)
6.000 6.000 0.000 peak 8734 weight 0.10000E+01 volume 0.13000E+00 ppm1 6.717 ppm2 1.731
ASSI (
(segid " " and resid "29 " and name "HE22")
)(
(segid " " and resid "29 " and name "HG2 ")
OR
(segid " " and resid "29 " and name "HG1 ")
)
5.000 5.000 0.000 peak 8728 weight 0.10000E+01 volume 0.31800E+00 ppm1 6.717 ppm2 2.459
ASSI (
(segid " " and resid "29 " and name "HE22")
)(
(segid " " and resid "39 " and name "HD13")
OR
(segid " " and resid "39 " and name "HD12")
OR
(segid " " and resid "39 " and name "HD11")
)
6.000 6.000 0.000 peak 8730 weight 0.10000E+01 volume 0.23700E+00 ppm1 6.716 ppm2 0.666
ASSI (
(segid " " and resid "30 " and name "HN ")
)(
(segid " " and resid "30 " and name "HD22")
OR
(segid " " and resid "29 " and name "HE22")
)
6.000 6.000 0.000 peak 5224 weight 0.10000E+01 volume 0.12000E+00 ppm1 8.687 ppm2 6.752
ASSI (
(segid " " and resid "30 " and name "HN ")
)(
(segid " " and resid "39 " and name "HB ")
OR
(segid " " and resid "37 " and name "HB2 ")
OR
(segid " " and resid "37 " and name "HB1 ")
)
6.000 6.000 0.000 peak 5222 weight 0.10000E+01 volume 0.12500E+00 ppm1 8.688 ppm2 1.699
ASSI (
(segid " " and resid "30 " and name "HN ")
)(
(segid " " and resid "30 " and name "HD21")
)
6.000 6.000 0.000 peak 5218 weight 0.10000E+01 volume 0.17800E+00 ppm1 8.688 ppm2 7.284
ASSI (
(segid " " and resid "30 " and name "HN ")
)(
(segid " " and resid "40 " and name "HN ")
)
6.000 6.000 0.000 peak 5219 weight 0.10000E+01 volume 0.26400E+00 ppm1 8.689 ppm2 9.331
ASSI (
(segid " " and resid "30 " and name "HN ")
)(
(segid " " and resid "40 " and name "HB ")
OR
(segid " " and resid "29 " and name "HB2 ")
)
5.000 5.000 0.000 peak 5213 weight 0.10000E+01 volume 0.64800E+00 ppm1 8.687 ppm2 1.978
ASSI (
(segid " " and resid "30 " and name "HN ")
)(
(segid " " and resid "37 " and name "HA ")
)
6.000 6.000 0.000 peak 5223 weight 0.10000E+01 volume 0.15200E+00 ppm1 8.689 ppm2 4.174
ASSI (
(segid " " and resid "30 " and name "HN ")
)(
(segid " " and resid "40 " and name "HG12")
)
6.000 6.000 0.000 peak 5217 weight 0.10000E+01 volume 0.27200E+00 ppm1 8.688 ppm2 1.226
ASSI (
(segid " " and resid "30 " and name "HN ")
)(
(segid " " and resid "29 " and name "HB1 ")
)
5.000 5.000 0.000 peak 5210 weight 0.10000E+01 volume 0.83700E+00 ppm1 8.687 ppm2 2.154
ASSI (
(segid " " and resid "30 " and name "HN ")
)(
(segid " " and resid "29 " and name "HA ")
)
2.700 2.700 0.000 peak 5206 weight 0.10000E+01 volume 0.39410E+01 ppm1 8.688 ppm2 4.492
ASSI (
(segid " " and resid "30 " and name "HN ")
)(
(segid " " and resid "38 " and name "HN ")
)
5.000 5.000 0.000 peak 5215 weight 0.10000E+01 volume 0.41700E+00 ppm1 8.687 ppm2 7.795
ASSI (
(segid " " and resid "30 " and name "HN ")
)(
(segid " " and resid "31 " and name "HN ")
)
5.000 5.000 0.000 peak 5216 weight 0.10000E+01 volume 0.31200E+00 ppm1 8.687 ppm2 7.966
ASSI (
(segid " " and resid "30 " and name "HN ")
)(
(segid " " and resid "40 " and name "HG11")
)
5.000 5.000 0.000 peak 5214 weight 0.10000E+01 volume 0.42800E+00 ppm1 8.689 ppm2 1.358
ASSI (
(segid " " and resid "30 " and name "HN ")
)(
(segid " " and resid "29 " and name "HG2 ")
OR
(segid " " and resid "29 " and name "HG1 ")
)
5.000 5.000 0.000 peak 5211 weight 0.10000E+01 volume 0.52400E+00 ppm1 8.687 ppm2 2.460
ASSI (
(segid " " and resid "30 " and name "HN ")
)(
(segid " " and resid "30 " and name "HB2 ")
)
5.000 5.000 0.000 peak 5208 weight 0.10000E+01 volume 0.14850E+01 ppm1 8.688 ppm2 2.684
ASSI (
(segid " " and resid "30 " and name "HN ")
)(
(segid " " and resid "39 " and name "HD13")
OR
(segid " " and resid "39 " and name "HD12")
OR
(segid " " and resid "39 " and name "HD11")
OR
(segid " " and resid "39 " and name "HG22")
)
5.000 5.000 0.000 peak 5212 weight 0.10000E+01 volume 0.86100E+00 ppm1 8.688 ppm2 0.690
ASSI (
(segid " " and resid "30 " and name "HN ")
)(
(segid " " and resid "30 " and name "HB1 ")
)
3.300 3.300 0.000 peak 5207 weight 0.10000E+01 volume 0.15870E+01 ppm1 8.688 ppm2 2.821
ASSI (
(segid " " and resid "30 " and name "HN ")
)(
(segid " " and resid "39 " and name "HN ")
OR
(segid " " and resid "29 " and name "HN ")
)
5.000 5.000 0.000 peak 5220 weight 0.10000E+01 volume 0.32600E+00 ppm1 8.688 ppm2 9.067
ASSI (
(segid " " and resid "31 " and name "HN ")
)(
(segid " " and resid "40 " and name "HG11")
OR
(segid " " and resid "32 " and name "HB2 ")
OR
(segid " " and resid "32 " and name "HB1 ")
)
6.000 6.000 0.000 peak 5380 weight 0.10000E+01 volume 0.22800E+00 ppm1 7.974 ppm2 1.377
ASSI (
(segid " " and resid "31 " and name "HN ")
)(
(segid " " and resid "40 " and name "HD12")
OR
(segid " " and resid "40 " and name "HD11")
OR
(segid " " and resid "10 " and name "HG23")
OR
(segid " " and resid "10 " and name "HG22")
OR
(segid " " and resid "10 " and name "HG21")
)
5.000 5.000 0.000 peak 5377 weight 0.10000E+01 volume 0.31400E+00 ppm1 7.975 ppm2 0.731
ASSI (
(segid " " and resid "31 " and name "HN ")
)(
(segid " " and resid "31 " and name "HB2 ")
)
3.300 3.300 0.000 peak 5371 weight 0.10000E+01 volume 0.19780E+01 ppm1 7.977 ppm2 1.970
ASSI (
(segid " " and resid "31 " and name "HN ")
)(
(segid " " and resid "30 " and name "HB1 ")
)
5.000 5.000 0.000 peak 5376 weight 0.10000E+01 volume 0.50100E+00 ppm1 7.977 ppm2 2.808
ASSI (
(segid " " and resid "31 " and name "HN ")
)(
(segid " " and resid "30 " and name "HA ")
)
2.700 2.700 0.000 peak 5370 weight 0.10000E+01 volume 0.31810E+01 ppm1 7.977 ppm2 4.727
ASSI (
(segid " " and resid "31 " and name "HN ")
)(
(segid " " and resid "31 " and name "HB1 ")
)
5.000 5.000 0.000 peak 5374 weight 0.10000E+01 volume 0.11240E+01 ppm1 7.976 ppm2 2.179
ASSI (
(segid " " and resid "31 " and name "HN ")
)(
(segid " " and resid "31 " and name "HG2 ")
OR
(segid " " and resid "31 " and name "HG1 ")
)
3.300 3.300 0.000 peak 5372 weight 0.10000E+01 volume 0.15710E+01 ppm1 7.976 ppm2 2.444
ASSI (
(segid " " and resid "31 " and name "HN ")
)(
(segid " " and resid "30 " and name "HB2 ")
)
5.000 5.000 0.000 peak 5375 weight 0.10000E+01 volume 0.58100E+00 ppm1 7.976 ppm2 2.680
ASSI (
(segid " " and resid "31 " and name "HN ")
)(
(segid " " and resid "40 " and name "HG12")
)
6.000 6.000 0.000 peak 5385 weight 0.10000E+01 volume 0.10800E+00 ppm1 7.977 ppm2 1.226
ASSI (
(segid " " and resid "31 " and name "HN ")
)(
(segid " " and resid "34 " and name "HB2 ")
)
6.000 6.000 0.000 peak 5379 weight 0.10000E+01 volume 0.29300E+00 ppm1 7.977 ppm2 2.983
ASSI (
(segid " " and resid "31 " and name "HN ")
)(
(segid " " and resid "34 " and name "HN ")
)
6.000 6.000 0.000 peak 5382 weight 0.10000E+01 volume 0.29100E+00 ppm1 7.976 ppm2 7.608
ASSI (
(segid " " and resid "31 " and name "HN ")
)(
(segid " " and resid "34 " and name "HB1 ")
)
6.000 6.000 0.000 peak 5384 weight 0.10000E+01 volume 0.14100E+00 ppm1 7.978 ppm2 3.809
ASSI (
(segid " " and resid "31 " and name "HN ")
)(
(segid " " and resid "30 " and name "HD21")
)
6.000 6.000 0.000 peak 5383 weight 0.10000E+01 volume 0.11200E+00 ppm1 7.977 ppm2 7.282
ASSI (
(segid " " and resid "31 " and name "HN ")
)(
(segid " " and resid "32 " and name "HN ")
OR
(segid " " and resid "30 " and name "HN ")
)
5.000 5.000 0.000 peak 5378 weight 0.10000E+01 volume 0.43000E+00 ppm1 7.976 ppm2 8.724
ASSI (
(segid " " and resid "31 " and name "HE21")
)(
(segid " " and resid "31 " and name "HB1 ")
)
6.000 6.000 0.000 peak 8845 weight 0.10000E+01 volume 0.92000E-01 ppm1 7.553 ppm2 2.175
ASSI (
(segid " " and resid "31 " and name "HE21")
)(
(segid " " and resid "31 " and name "HB2 ")
)
6.000 6.000 0.000 peak 8844 weight 0.10000E+01 volume 0.99000E-01 ppm1 7.551 ppm2 1.972
ASSI (
(segid " " and resid "31 " and name "HE21")
)(
(segid " " and resid "31 " and name "HG2 ")
OR
(segid " " and resid "31 " and name "HG1 ")
)
5.000 5.000 0.000 peak 8834 weight 0.10000E+01 volume 0.75100E+00 ppm1 7.553 ppm2 2.443
ASSI (
(segid " " and resid "31 " and name "HE21")
)(
(segid " " and resid "31 " and name "HE22")
)
2.700 2.700 0.000 peak 8833 weight 0.10000E+01 volume 0.12921E+02 ppm1 7.553 ppm2 6.870
ASSI (
(segid " " and resid "32 " and name "HN ")
)(
(segid " " and resid "31 " and name "HG2 ")
OR
(segid " " and resid "31 " and name "HG1 ")
)
5.000 5.000 0.000 peak 4630 weight 0.10000E+01 volume 0.46300E+00 ppm1 8.765 ppm2 2.443
ASSI (
(segid " " and resid "32 " and name "HN ")
)(
(segid " " and resid "31 " and name "HB1 ")
)
5.000 5.000 0.000 peak 4629 weight 0.10000E+01 volume 0.72800E+00 ppm1 8.766 ppm2 2.179
ASSI (
(segid " " and resid "32 " and name "HN ")
)(
(segid " " and resid "31 " and name "HA ")
)
2.700 2.700 0.000 peak 4613 weight 0.10000E+01 volume 0.34130E+01 ppm1 8.766 ppm2 4.226
ASSI (
(segid " " and resid "32 " and name "HN ")
)(
(segid " " and resid "32 " and name "HB3 ")
OR
(segid " " and resid "32 " and name "HB2 ")
OR
(segid " " and resid "32 " and name "HB1 ")
)
3.300 3.300 0.000 peak 4627 weight 0.10000E+01 volume 0.28320E+01 ppm1 8.765 ppm2 1.402
ASSI (
(segid " " and resid "32 " and name "HN ")
)(
(segid " " and resid "33 " and name "HN ")
)
5.000 5.000 0.000 peak 4631 weight 0.10000E+01 volume 0.67200E+00 ppm1 8.766 ppm2 8.043
ASSI (
(segid " " and resid "32 " and name "HN ")
)(
(segid " " and resid "31 " and name "HB2 ")
)
5.000 5.000 0.000 peak 4633 weight 0.10000E+01 volume 0.42000E+00 ppm1 8.766 ppm2 1.970
ASSI (
(segid " " and resid "32 " and name "HN ")
)(
(segid " " and resid "34 " and name "HN ")
)
6.000 6.000 0.000 peak 4636 weight 0.10000E+01 volume 0.69000E-01 ppm1 8.765 ppm2 7.604
ASSI (
(segid " " and resid "33 " and name "HN ")
)(
(segid " " and resid "31 " and name "HB2 ")
)
6.000 6.000 0.000 peak 5510 weight 0.10000E+01 volume 0.21700E+00 ppm1 8.060 ppm2 1.969
ASSI (
(segid " " and resid "33 " and name "HN ")
)(
(segid " " and resid "32 " and name "HA ")
)
3.300 3.300 0.000 peak 5502 weight 0.10000E+01 volume 0.16020E+01 ppm1 8.060 ppm2 4.092
ASSI (
(segid " " and resid "33 " and name "HN ")
)(
(segid " " and resid "31 " and name "HG2 ")
OR
(segid " " and resid "31 " and name "HG1 ")
)
6.000 6.000 0.000 peak 5509 weight 0.10000E+01 volume 0.19900E+00 ppm1 8.059 ppm2 2.441
ASSI (
(segid " " and resid "33 " and name "HN ")
)(
(segid " " and resid "32 " and name "HB3 ")
OR
(segid " " and resid "32 " and name "HB2 ")
OR
(segid " " and resid "32 " and name "HB1 ")
)
5.000 5.000 0.000 peak 5504 weight 0.10000E+01 volume 0.10330E+01 ppm1 8.059 ppm2 1.401
ASSI (
(segid " " and resid "33 " and name "HN ")
)(
(segid " " and resid "31 " and name "HB1 ")
)
5.000 5.000 0.000 peak 5508 weight 0.10000E+01 volume 0.36700E+00 ppm1 8.061 ppm2 2.179
ASSI (
(segid " " and resid "33 " and name "HN ")
)(
(segid " " and resid "33 " and name "HB2 ")
)
5.000 5.000 0.000 peak 5505 weight 0.10000E+01 volume 0.91400E+00 ppm1 8.058 ppm2 3.914
ASSI (
(segid " " and resid "33 " and name "HN ")
)(
(segid " " and resid "34 " and name "HB2 ")
)
6.000 6.000 0.000 peak 5511 weight 0.10000E+01 volume 0.78000E-01 ppm1 8.060 ppm2 2.964
ASSI (
(segid " " and resid "34 " and name "HN ")
)(
(segid " " and resid "8 " and name "HB2 ")
)
6.000 6.000 0.000 peak 5065 weight 0.10000E+01 volume 0.74000E-01 ppm1 7.636 ppm2 2.623
ASSI (
(segid " " and resid "34 " and name "HN ")
)(
(segid " " and resid "35 " and name "HA2 ")
)
6.000 6.000 0.000 peak 5062 weight 0.10000E+01 volume 0.12500E+00 ppm1 7.635 ppm2 3.647
ASSI (
(segid " " and resid "34 " and name "HN ")
)(
(segid " " and resid "31 " and name "HB1 ")
)
6.000 6.000 0.000 peak 5058 weight 0.10000E+01 volume 0.16500E+00 ppm1 7.635 ppm2 2.183
ASSI (
(segid " " and resid "34 " and name "HN ")
)(
(segid " " and resid "33 " and name "HB2 ")
OR
(segid " " and resid "33 " and name "HB1 ")
)
5.000 5.000 0.000 peak 5053 weight 0.10000E+01 volume 0.44400E+00 ppm1 7.635 ppm2 3.943
ASSI (
(segid " " and resid "34 " and name "HN ")
)(
(segid " " and resid "32 " and name "HB3 ")
OR
(segid " " and resid "32 " and name "HB2 ")
OR
(segid " " and resid "32 " and name "HB1 ")
)
6.000 6.000 0.000 peak 5056 weight 0.10000E+01 volume 0.21600E+00 ppm1 7.635 ppm2 1.391
ASSI (
(segid " " and resid "34 " and name "HN ")
)(
(segid " " and resid "31 " and name "HB2 ")
)
6.000 6.000 0.000 peak 5054 weight 0.10000E+01 volume 0.24400E+00 ppm1 7.634 ppm2 1.965
ASSI (
(segid " " and resid "34 " and name "HN ")
)(
(segid " " and resid "33 " and name "HA ")
)
5.000 5.000 0.000 peak 5051 weight 0.10000E+01 volume 0.89900E+00 ppm1 7.635 ppm2 4.333
ASSI (
(segid " " and resid "34 " and name "HN ")
)(
(segid " " and resid "34 " and name "HB2 ")
)
3.300 3.300 0.000 peak 5042 weight 0.10000E+01 volume 0.18750E+01 ppm1 7.635 ppm2 2.973
ASSI (
(segid " " and resid "34 " and name "HN ")
)(
(segid " " and resid "34 " and name "HB1 ")
)
5.000 5.000 0.000 peak 5050 weight 0.10000E+01 volume 0.11240E+01 ppm1 7.635 ppm2 3.812
ASSI (
(segid " " and resid "34 " and name "HN ")
)(
(segid " " and resid "32 " and name "HA ")
)
5.000 5.000 0.000 peak 5052 weight 0.10000E+01 volume 0.46900E+00 ppm1 7.634 ppm2 4.100
ASSI (
(segid " " and resid "34 " and name "HN ")
)(
(segid " " and resid "33 " and name "HN ")
)
3.300 3.300 0.000 peak 5043 weight 0.10000E+01 volume 0.15590E+01 ppm1 7.634 ppm2 8.043
ASSI (
(segid " " and resid "34 " and name "HN ")
)(
(segid " " and resid "31 " and name "HG2 ")
OR
(segid " " and resid "31 " and name "HG1 ")
)
6.000 6.000 0.000 peak 5061 weight 0.10000E+01 volume 0.94000E-01 ppm1 7.634 ppm2 2.442
ASSI (
(segid " " and resid "34 " and name "HN ")
)(
(segid " " and resid "35 " and name "HN ")
)
5.000 5.000 0.000 peak 5048 weight 0.10000E+01 volume 0.11200E+01 ppm1 7.634 ppm2 8.328
ASSI (
(segid " " and resid "35 " and name "HN ")
)(
(segid " " and resid "34 " and name "HA ")
)
5.000 5.000 0.000 peak 5343 weight 0.10000E+01 volume 0.11700E+01 ppm1 8.340 ppm2 5.020
ASSI (
(segid " " and resid "35 " and name "HN ")
)(
(segid " " and resid "34 " and name "HB2 ")
)
6.000 6.000 0.000 peak 5348 weight 0.10000E+01 volume 0.26800E+00 ppm1 8.344 ppm2 2.974
ASSI (
(segid " " and resid "35 " and name "HN ")
)(
(segid " " and resid "11 " and name "HG23")
OR
(segid " " and resid "11 " and name "HG22")
OR
(segid " " and resid "11 " and name "HG21")
)
6.000 6.000 0.000 peak 5346 weight 0.10000E+01 volume 0.21000E+00 ppm1 8.341 ppm2 0.992
ASSI (
(segid " " and resid "35 " and name "HN ")
)(
(segid " " and resid "34 " and name "HB1 ")
)
5.000 5.000 0.000 peak 5347 weight 0.10000E+01 volume 0.31500E+00 ppm1 8.340 ppm2 3.810
ASSI (
(segid " " and resid "35 " and name "HN ")
)(
(segid " " and resid "36 " and name "HN ")
)
5.000 5.000 0.000 peak 5345 weight 0.10000E+01 volume 0.48800E+00 ppm1 8.341 ppm2 8.021
ASSI (
(segid " " and resid "36 " and name "HN ")
)(
(segid " " and resid "11 " and name "HG23")
OR
(segid " " and resid "11 " and name "HG22")
OR
(segid " " and resid "11 " and name "HG21")
)
6.000 6.000 0.000 peak 5535 weight 0.10000E+01 volume 0.18100E+00 ppm1 8.032 ppm2 0.994
ASSI (
(segid " " and resid "36 " and name "HN ")
)(
(segid " " and resid "36 " and name "HB1 ")
)
5.000 5.000 0.000 peak 5530 weight 0.10000E+01 volume 0.12270E+01 ppm1 8.032 ppm2 1.656
ASSI (
(segid " " and resid "36 " and name "HN ")
)(
(segid " " and resid "12 " and name "HB1 ")
)
5.000 5.000 0.000 peak 5534 weight 0.10000E+01 volume 0.48300E+00 ppm1 8.032 ppm2 2.612
ASSI (
(segid " " and resid "36 " and name "HN ")
)(
(segid " " and resid "12 " and name "HB2 ")
)
5.000 5.000 0.000 peak 5532 weight 0.10000E+01 volume 0.70600E+00 ppm1 8.031 ppm2 3.014
ASSI (
(segid " " and resid "36 " and name "HN ")
)(
(segid " " and resid "12 " and name "HA ")
)
6.000 6.000 0.000 peak 5537 weight 0.10000E+01 volume 0.17800E+00 ppm1 8.031 ppm2 5.034
ASSI (
(segid " " and resid "36 " and name "HN ")
)(
(segid " " and resid "37 " and name "HN ")
OR
(segid " " and resid "35 " and name "HN ")
)
5.000 5.000 0.000 peak 5531 weight 0.10000E+01 volume 0.78000E+00 ppm1 8.031 ppm2 8.314
ASSI (
(segid " " and resid "36 " and name "HN ")
)(
(segid " " and resid "35 " and name "HA1 ")
)
3.300 3.300 0.000 peak 5525 weight 0.10000E+01 volume 0.26180E+01 ppm1 8.031 ppm2 4.270
ASSI (
(segid " " and resid "36 " and name "HN ")
)(
(segid " " and resid "36 " and name "HB2 ")
)
3.300 3.300 0.000 peak 5527 weight 0.10000E+01 volume 0.20440E+01 ppm1 8.031 ppm2 1.340
ASSI (
(segid " " and resid "36 " and name "HN ")
)(
(segid " " and resid "36 " and name "HG2 ")
OR
(segid " " and resid "36 " and name "HG1 ")
)
5.000 5.000 0.000 peak 5529 weight 0.10000E+01 volume 0.14210E+01 ppm1 8.031 ppm2 1.440
ASSI (
(segid " " and resid "36 " and name "HN ")
)(
(segid " " and resid "30 " and name "HD21")
)
6.000 6.000 0.000 peak 5540 weight 0.10000E+01 volume 0.92000E-01 ppm1 8.032 ppm2 7.285
ASSI (
(segid " " and resid "36 " and name "HN ")
)(
(segid " " and resid "35 " and name "HA2 ")
)
3.300 3.300 0.000 peak 5526 weight 0.10000E+01 volume 0.16430E+01 ppm1 8.031 ppm2 3.647
ASSI (
(segid " " and resid "36 " and name "HN ")
)(
(segid " " and resid "30 " and name "HD22")
)
6.000 6.000 0.000 peak 5541 weight 0.10000E+01 volume 0.75000E-01 ppm1 8.032 ppm2 6.760
ASSI (
(segid " " and resid "36 " and name "HN ")
)(
(segid " " and resid "15 " and name "HE3 ")
OR
(segid " " and resid "15 " and name "HE2 ")
OR
(segid " " and resid "15 " and name "HE1 ")
)
6.000 6.000 0.000 peak 5536 weight 0.10000E+01 volume 0.12600E+00 ppm1 8.029 ppm2 1.910
ASSI (
(segid " " and resid "36 " and name "HN ")
)(
(segid " " and resid "34 " and name "HB1 ")
OR
(segid " " and resid "13 " and name "HB2 ")
OR
(segid " " and resid "13 " and name "HB1 ")
)
6.000 6.000 0.000 peak 5538 weight 0.10000E+01 volume 0.23500E+00 ppm1 8.030 ppm2 3.813
ASSI (
(segid " " and resid "37 " and name "HN ")
)(
(segid " " and resid "37 " and name "HD2 ")
OR
(segid " " and resid "37 " and name "HD1 ")
)
6.000 6.000 0.000 peak 5337 weight 0.10000E+01 volume 0.15900E+00 ppm1 8.305 ppm2 3.174
ASSI (
(segid " " and resid "37 " and name "HN ")
)(
(segid " " and resid "37 " and name "HG2 ")
OR
(segid " " and resid "37 " and name "HG1 ")
)
5.000 5.000 0.000 peak 5333 weight 0.10000E+01 volume 0.81200E+00 ppm1 8.307 ppm2 1.518
ASSI (
(segid " " and resid "37 " and name "HN ")
)(
(segid " " and resid "37 " and name "HB2 ")
OR
(segid " " and resid "37 " and name "HB1 ")
OR
(segid " " and resid "36 " and name "HB1 ")
)
2.700 2.700 0.000 peak 5331 weight 0.10000E+01 volume 0.37200E+01 ppm1 8.307 ppm2 1.695
ASSI (
(segid " " and resid "37 " and name "HN ")
)(
(segid " " and resid "36 " and name "HA ")
)
2.700 2.700 0.000 peak 5330 weight 0.10000E+01 volume 0.35190E+01 ppm1 8.307 ppm2 4.033
ASSI (
(segid " " and resid "37 " and name "HN ")
)(
(segid " " and resid "36 " and name "HB2 ")
)
5.000 5.000 0.000 peak 5334 weight 0.10000E+01 volume 0.64800E+00 ppm1 8.307 ppm2 1.361
ASSI (
(segid " " and resid "37 " and name "HN ")
)(
(segid " " and resid "36 " and name "HN ")
)
6.000 6.000 0.000 peak 5336 weight 0.10000E+01 volume 0.17600E+00 ppm1 8.307 ppm2 7.999
ASSI (
(segid " " and resid "38 " and name "HN ")
)(
(segid " " and resid "52 " and name "HB2 ")
OR
(segid " " and resid "29 " and name "HG2 ")
OR
(segid " " and resid "29 " and name "HG1 ")
)
6.000 6.000 0.000 peak 5413 weight 0.10000E+01 volume 0.10700E+00 ppm1 7.820 ppm2 2.470
ASSI (
(segid " " and resid "38 " and name "HN ")
)(
(segid " " and resid "37 " and name "HN ")
)
5.000 5.000 0.000 peak 5392 weight 0.10000E+01 volume 0.36200E+00 ppm1 7.818 ppm2 8.287
ASSI (
(segid " " and resid "38 " and name "HN ")
)(
(segid " " and resid "39 " and name "HA ")
)
6.000 6.000 0.000 peak 5405 weight 0.10000E+01 volume 0.14700E+00 ppm1 7.819 ppm2 4.490
ASSI (
(segid " " and resid "38 " and name "HN ")
)(
(segid " " and resid "40 " and name "HD13")
OR
(segid " " and resid "40 " and name "HD12")
OR
(segid " " and resid "40 " and name "HD11")
OR
(segid " " and resid "39 " and name "HD11")
)
6.000 6.000 0.000 peak 5404 weight 0.10000E+01 volume 0.17000E+00 ppm1 7.817 ppm2 0.717
ASSI (
(segid " " and resid "38 " and name "HN ")
)(
(segid " " and resid "37 " and name "HG2 ")
OR
(segid " " and resid "37 " and name "HG1 ")
)
5.000 5.000 0.000 peak 5399 weight 0.10000E+01 volume 0.35400E+00 ppm1 7.818 ppm2 1.524
ASSI (
(segid " " and resid "38 " and name "HN ")
)(
(segid " " and resid "30 " and name "HD22")
)
5.000 5.000 0.000 peak 5398 weight 0.10000E+01 volume 0.34900E+00 ppm1 7.818 ppm2 6.757
ASSI (
(segid " " and resid "38 " and name "HN ")
)(
(segid " " and resid "38 " and name "HA ")
)
5.000 5.000 0.000 peak 5394 weight 0.10000E+01 volume 0.62200E+00 ppm1 7.817 ppm2 4.627
ASSI (
(segid " " and resid "38 " and name "HN ")
)(
(segid " " and resid "15 " and name "HE3 ")
OR
(segid " " and resid "15 " and name "HE2 ")
OR
(segid " " and resid "15 " and name "HE1 ")
)
6.000 6.000 0.000 peak 5409 weight 0.10000E+01 volume 0.12400E+00 ppm1 7.822 ppm2 1.953
ASSI (
(segid " " and resid "38 " and name "HN ")
)(
(segid " " and resid "30 " and name "HD21")
)
5.000 5.000 0.000 peak 5396 weight 0.10000E+01 volume 0.36600E+00 ppm1 7.818 ppm2 7.281
ASSI (
(segid " " and resid "38 " and name "HN ")
)(
(segid " " and resid "37 " and name "HB2 ")
OR
(segid " " and resid "37 " and name "HB1 ")
OR
(segid " " and resid "36 " and name "HB1 ")
)
5.000 5.000 0.000 peak 5390 weight 0.10000E+01 volume 0.13260E+01 ppm1 7.818 ppm2 1.696
ASSI (
(segid " " and resid "38 " and name "HN ")
)(
(segid " " and resid "30 " and name "HB1 ")
)
5.000 5.000 0.000 peak 5391 weight 0.10000E+01 volume 0.91900E+00 ppm1 7.818 ppm2 2.822
ASSI (
(segid " " and resid "38 " and name "HN ")
)(
(segid " " and resid "37 " and name "HA ")
)
2.700 2.700 0.000 peak 5388 weight 0.10000E+01 volume 0.48580E+01 ppm1 7.819 ppm2 4.169
ASSI (
(segid " " and resid "38 " and name "HN ")
)(
(segid " " and resid "38 " and name "HB3 ")
OR
(segid " " and resid "38 " and name "HB2 ")
OR
(segid " " and resid "38 " and name "HB1 ")
)
5.000 5.000 0.000 peak 5389 weight 0.10000E+01 volume 0.13820E+01 ppm1 7.818 ppm2 1.357
ASSI (
(segid " " and resid "38 " and name "HN ")
)(
(segid " " and resid "30 " and name "HB2 ")
)
5.000 5.000 0.000 peak 5395 weight 0.10000E+01 volume 0.66600E+00 ppm1 7.818 ppm2 2.692
ASSI (
(segid " " and resid "38 " and name "HN ")
)(
(segid " " and resid "39 " and name "HN ")
)
6.000 6.000 0.000 peak 5402 weight 0.10000E+01 volume 0.16000E+00 ppm1 7.819 ppm2 9.021
ASSI (
(segid " " and resid "38 " and name "HN ")
)(
(segid " " and resid "37 " and name "HD2 ")
OR
(segid " " and resid "37 " and name "HD1 ")
)
6.000 6.000 0.000 peak 5400 weight 0.10000E+01 volume 0.19400E+00 ppm1 7.818 ppm2 3.173
ASSI (
(segid " " and resid "38 " and name "HN ")
)(
(segid " " and resid "12 " and name "HB2 ")
)
6.000 6.000 0.000 peak 5412 weight 0.10000E+01 volume 0.89000E-01 ppm1 7.819 ppm2 2.991
ASSI (
(segid " " and resid "39 " and name "HN ")
)(
(segid " " and resid "51 " and name "HN ")
)
5.000 5.000 0.000 peak 4904 weight 0.10000E+01 volume 0.53700E+00 ppm1 9.040 ppm2 9.792
ASSI (
(segid " " and resid "39 " and name "HN ")
)(
(segid " " and resid "58 " and name "HG13")
OR
(segid " " and resid "58 " and name "HG12")
OR
(segid " " and resid "58 " and name "HG11")
)
6.000 6.000 0.000 peak 4911 weight 0.10000E+01 volume 0.17300E+00 ppm1 9.042 ppm2 0.200
ASSI (
(segid " " and resid "39 " and name "HN ")
)(
(segid " " and resid "39 " and name "HD12")
OR
(segid " " and resid "39 " and name "HD11")
OR
(segid " " and resid "39 " and name "HG23")
OR
(segid " " and resid "39 " and name "HG22")
OR
(segid " " and resid "39 " and name "HG21")
)
5.000 5.000 0.000 peak 4905 weight 0.10000E+01 volume 0.94800E+00 ppm1 9.041 ppm2 0.691
ASSI (
(segid " " and resid "39 " and name "HN ")
)(
(segid " " and resid "38 " and name "HA ")
)
5.000 5.000 0.000 peak 4901 weight 0.10000E+01 volume 0.14330E+01 ppm1 9.041 ppm2 4.625
ASSI (
(segid " " and resid "39 " and name "HN ")
)(
(segid " " and resid "39 " and name "HG12")
)
5.000 5.000 0.000 peak 4903 weight 0.10000E+01 volume 0.10080E+01 ppm1 9.040 ppm2 1.247
ASSI (
(segid " " and resid "39 " and name "HN ")
)(
(segid " " and resid "53 " and name "HG2 ")
OR
(segid " " and resid "53 " and name "HG1 ")
)
5.000 5.000 0.000 peak 4910 weight 0.10000E+01 volume 0.35400E+00 ppm1 9.040 ppm2 1.823
ASSI (
(segid " " and resid "39 " and name "HN ")
)(
(segid " " and resid "51 " and name "HB3 ")
OR
(segid " " and resid "51 " and name "HB2 ")
OR
(segid " " and resid "51 " and name "HB1 ")
)
5.000 5.000 0.000 peak 4908 weight 0.10000E+01 volume 0.35200E+00 ppm1 9.041 ppm2 1.066
ASSI (
(segid " " and resid "39 " and name "HN ")
)(
(segid " " and resid "38 " and name "HB3 ")
OR
(segid " " and resid "38 " and name "HB2 ")
OR
(segid " " and resid "38 " and name "HB1 ")
)
3.300 3.300 0.000 peak 4900 weight 0.10000E+01 volume 0.20540E+01 ppm1 9.041 ppm2 1.356
ASSI (
(segid " " and resid "39 " and name "HN ")
)(
(segid " " and resid "39 " and name "HB ")
)
3.300 3.300 0.000 peak 4902 weight 0.10000E+01 volume 0.15590E+01 ppm1 9.041 ppm2 1.689
ASSI (
(segid " " and resid "39 " and name "HN ")
)(
(segid " " and resid "53 " and name "HD1 ")
)
5.000 5.000 0.000 peak 4906 weight 0.10000E+01 volume 0.74800E+00 ppm1 9.040 ppm2 4.033
ASSI (
(segid " " and resid "39 " and name "HN ")
)(
(segid " " and resid "52 " and name "HA ")
)
5.000 5.000 0.000 peak 4909 weight 0.10000E+01 volume 0.32200E+00 ppm1 9.041 ppm2 4.776
ASSI (
(segid " " and resid "39 " and name "HN ")
)(
(segid " " and resid "15 " and name "HE3 ")
OR
(segid " " and resid "15 " and name "HE2 ")
OR
(segid " " and resid "15 " and name "HE1 ")
)
6.000 6.000 0.000 peak 4913 weight 0.10000E+01 volume 0.15900E+00 ppm1 9.039 ppm2 1.964
ASSI (
(segid " " and resid "39 " and name "HN ")
)(
(segid " " and resid "50 " and name "HA ")
)
6.000 6.000 0.000 peak 4912 weight 0.10000E+01 volume 0.15500E+00 ppm1 9.042 ppm2 5.098
ASSI (
(segid " " and resid "39 " and name "HN ")
)(
(segid " " and resid "40 " and name "HN ")
)
6.000 6.000 0.000 peak 4915 weight 0.10000E+01 volume 0.16800E+00 ppm1 9.040 ppm2 9.337
ASSI (
(segid " " and resid "39 " and name "HN ")
)(
(segid " " and resid "52 " and name "HN ")
OR
(segid " " and resid "30 " and name "HN ")
)
6.000 6.000 0.000 peak 4916 weight 0.10000E+01 volume 0.90000E-01 ppm1 9.043 ppm2 8.678
ASSI (
(segid " " and resid "40 " and name "HN ")
)(
(segid " " and resid "29 " and name "HG2 ")
OR
(segid " " and resid "29 " and name "HG1 ")
)
6.000 6.000 0.000 peak 4596 weight 0.10000E+01 volume 0.91000E-01 ppm1 9.346 ppm2 2.485
ASSI (
(segid " " and resid "40 " and name "HN ")
)(
(segid " " and resid "27 " and name "HA ")
)
6.000 6.000 0.000 peak 4592 weight 0.10000E+01 volume 0.11800E+00 ppm1 9.350 ppm2 5.889
ASSI (
(segid " " and resid "40 " and name "HN ")
)(
(segid " " and resid "41 " and name "HG ")
OR
(segid " " and resid "39 " and name "HB ")
)
5.000 5.000 0.000 peak 4589 weight 0.10000E+01 volume 0.44000E+00 ppm1 9.348 ppm2 1.683
ASSI (
(segid " " and resid "40 " and name "HN ")
)(
(segid " " and resid "28 " and name "HG1 ")
)
6.000 6.000 0.000 peak 4595 weight 0.10000E+01 volume 0.10000E+00 ppm1 9.347 ppm2 2.274
ASSI (
(segid " " and resid "40 " and name "HN ")
)(
(segid " " and resid "40 " and name "HG23")
OR
(segid " " and resid "40 " and name "HG22")
OR
(segid " " and resid "40 " and name "HG21")
)
5.000 5.000 0.000 peak 4587 weight 0.10000E+01 volume 0.70600E+00 ppm1 9.347 ppm2 0.818
ASSI (
(segid " " and resid "40 " and name "HN ")
)(
(segid " " and resid "40 " and name "HG12")
)
5.000 5.000 0.000 peak 4585 weight 0.10000E+01 volume 0.88400E+00 ppm1 9.347 ppm2 1.226
ASSI (
(segid " " and resid "40 " and name "HN ")
)(
(segid " " and resid "30 " and name "HN ")
OR
(segid " " and resid "28 " and name "HN ")
)
5.000 5.000 0.000 peak 4584 weight 0.10000E+01 volume 0.95900E+00 ppm1 9.349 ppm2 8.680
ASSI (
(segid " " and resid "40 " and name "HN ")
)(
(segid " " and resid "40 " and name "HG11")
)
5.000 5.000 0.000 peak 4586 weight 0.10000E+01 volume 0.80800E+00 ppm1 9.347 ppm2 1.361
ASSI (
(segid " " and resid "40 " and name "HN ")
)(
(segid " " and resid "39 " and name "HA ")
)
3.300 3.300 0.000 peak 4581 weight 0.10000E+01 volume 0.29210E+01 ppm1 9.348 ppm2 4.481
ASSI (
(segid " " and resid "40 " and name "HN ")
)(
(segid " " and resid "40 " and name "HB ")
)
5.000 5.000 0.000 peak 4583 weight 0.10000E+01 volume 0.14740E+01 ppm1 9.347 ppm2 1.966
ASSI (
(segid " " and resid "40 " and name "HN ")
)(
(segid " " and resid "39 " and name "HG23")
OR
(segid " " and resid "39 " and name "HG22")
OR
(segid " " and resid "39 " and name "HG21")
)
3.300 3.300 0.000 peak 4582 weight 0.10000E+01 volume 0.22560E+01 ppm1 9.348 ppm2 0.702
ASSI (
(segid " " and resid "40 " and name "HN ")
)(
(segid " " and resid "29 " and name "HB1 ")
OR
(segid " " and resid "28 " and name "HG2 ")
)
6.000 6.000 0.000 peak 4590 weight 0.10000E+01 volume 0.26900E+00 ppm1 9.348 ppm2 2.136
ASSI (
(segid " " and resid "40 " and name "HN ")
)(
(segid " " and resid "30 " and name "HB1 ")
OR
(segid " " and resid "27 " and name "HB2 ")
)
6.000 6.000 0.000 peak 4593 weight 0.10000E+01 volume 0.15400E+00 ppm1 9.348 ppm2 2.800
ASSI (
(segid " " and resid "40 " and name "HN ")
)(
(segid " " and resid "27 " and name "HD2 ")
OR
(segid " " and resid "27 " and name "HD1 ")
)
6.000 6.000 0.000 peak 4594 weight 0.10000E+01 volume 0.65000E-01 ppm1 9.347 ppm2 6.702
ASSI (
(segid " " and resid "41 " and name "HN ")
)(
(segid " " and resid "49 " and name "HA ")
)
6.000 6.000 0.000 peak 2053 weight 0.10000E+01 volume 0.19000E+00 ppm1 9.417 ppm2 4.682
ASSI (
(segid " " and resid "41 " and name "HN ")
)(
(segid " " and resid "41 " and name "HB1 ")
)
5.000 5.000 0.000 peak 4644 weight 0.10000E+01 volume 0.76200E+00 ppm1 9.415 ppm2 1.472
ASSI (
(segid " " and resid "41 " and name "HN ")
)(
(segid " " and resid "40 " and name "HG12")
)
6.000 6.000 0.000 peak 4655 weight 0.10000E+01 volume 0.14200E+00 ppm1 9.417 ppm2 1.232
ASSI (
(segid " " and resid "41 " and name "HN ")
)(
(segid " " and resid "40 " and name "HB ")
)
6.000 6.000 0.000 peak 4646 weight 0.10000E+01 volume 0.26700E+00 ppm1 9.414 ppm2 1.961
ASSI (
(segid " " and resid "41 " and name "HN ")
)(
(segid " " and resid "49 " and name "HB1 ")
)
6.000 6.000 0.000 peak 4656 weight 0.10000E+01 volume 0.94000E-01 ppm1 9.412 ppm2 3.079
ASSI (
(segid " " and resid "41 " and name "HN ")
)(
(segid " " and resid "40 " and name "HA ")
)
3.300 3.300 0.000 peak 4638 weight 0.10000E+01 volume 0.27580E+01 ppm1 9.416 ppm2 4.907
ASSI (
(segid " " and resid "41 " and name "HN ")
)(
(segid " " and resid "40 " and name "HG23")
OR
(segid " " and resid "40 " and name "HG22")
OR
(segid " " and resid "40 " and name "HG21")
)
3.300 3.300 0.000 peak 4639 weight 0.10000E+01 volume 0.20720E+01 ppm1 9.415 ppm2 0.821
ASSI (
(segid " " and resid "41 " and name "HN ")
)(
(segid " " and resid "41 " and name "HD23")
OR
(segid " " and resid "41 " and name "HD22")
OR
(segid " " and resid "41 " and name "HD21")
OR
(segid " " and resid "40 " and name "HD13")
OR
(segid " " and resid "40 " and name "HD12")
OR
(segid " " and resid "40 " and name "HD11")
OR
(segid " " and resid "39 " and name "HG22")
)
3.300 3.300 0.000 peak 4640 weight 0.10000E+01 volume 0.17370E+01 ppm1 9.415 ppm2 0.734
ASSI (
(segid " " and resid "41 " and name "HN ")
)(
(segid " " and resid "51 " and name "HB3 ")
OR
(segid " " and resid "51 " and name "HB1 ")
OR
(segid " " and resid "48 " and name "HB1 ")
)
6.000 6.000 0.000 peak 4648 weight 0.10000E+01 volume 0.26900E+00 ppm1 9.415 ppm2 1.034
ASSI (
(segid " " and resid "41 " and name "HN ")
)(
(segid " " and resid "41 " and name "HB2 ")
)
5.000 5.000 0.000 peak 4641 weight 0.10000E+01 volume 0.10180E+01 ppm1 9.416 ppm2 1.820
ASSI (
(segid " " and resid "41 " and name "HN ")
)(
(segid " " and resid "42 " and name "HN ")
)
6.000 6.000 0.000 peak 4650 weight 0.10000E+01 volume 0.14100E+00 ppm1 9.414 ppm2 8.526
ASSI (
(segid " " and resid "41 " and name "HN ")
)(
(segid " " and resid "49 " and name "HB2 ")
)
6.000 6.000 0.000 peak 4647 weight 0.10000E+01 volume 0.26700E+00 ppm1 9.414 ppm2 2.543
ASSI (
(segid " " and resid "41 " and name "HN ")
)(
(segid " " and resid "49 " and name "HN ")
)
5.000 5.000 0.000 peak 4643 weight 0.10000E+01 volume 0.61800E+00 ppm1 9.414 ppm2 8.962
ASSI (
(segid " " and resid "41 " and name "HN ")
)(
(segid " " and resid "41 " and name "HG ")
)
5.000 5.000 0.000 peak 4642 weight 0.10000E+01 volume 0.91900E+00 ppm1 9.415 ppm2 1.651
ASSI (
(segid " " and resid "41 " and name "HN ")
)(
(segid " " and resid "51 " and name "HN ")
)
6.000 6.000 0.000 peak 4649 weight 0.10000E+01 volume 0.11900E+00 ppm1 9.415 ppm2 9.791
ASSI (
(segid " " and resid "41 " and name "HN ")
)(
(segid " " and resid "50 " and name "HA ")
)
5.000 5.000 0.000 peak 4645 weight 0.10000E+01 volume 0.34700E+00 ppm1 9.413 ppm2 5.096
ASSI (
(segid " " and resid "41 " and name "HN ")
)(
(segid " " and resid "48 " and name "HA ")
)
6.000 6.000 0.000 peak 4652 weight 0.10000E+01 volume 0.13000E+00 ppm1 9.416 ppm2 5.446
ASSI (
(segid " " and resid "42 " and name "HN ")
)(
(segid " " and resid "24 " and name "HA ")
)
6.000 6.000 0.000 peak 5329 weight 0.10000E+01 volume 0.13000E+00 ppm1 8.555 ppm2 4.665
ASSI (
(segid " " and resid "42 " and name "HN ")
)(
(segid " " and resid "48 " and name "HB1 ")
OR
(segid " " and resid "25 " and name "HG11")
OR
(segid " " and resid "24 " and name "HD13")
)
6.000 6.000 0.000 peak 5324 weight 0.10000E+01 volume 0.19800E+00 ppm1 8.552 ppm2 1.030
ASSI (
(segid " " and resid "42 " and name "HN ")
)(
(segid " " and resid "27 " and name "HB1 ")
)
6.000 6.000 0.000 peak 5319 weight 0.10000E+01 volume 0.16600E+00 ppm1 8.553 ppm2 2.542
ASSI (
(segid " " and resid "42 " and name "HN ")
)(
(segid " " and resid "48 " and name "HA ")
OR
(segid " " and resid "43 " and name "HA ")
)
6.000 6.000 0.000 peak 5321 weight 0.10000E+01 volume 0.11600E+00 ppm1 8.553 ppm2 5.447
ASSI (
(segid " " and resid "42 " and name "HN ")
)(
(segid " " and resid "27 " and name "HA ")
)
5.000 5.000 0.000 peak 5313 weight 0.10000E+01 volume 0.40400E+00 ppm1 8.551 ppm2 5.893
ASSI (
(segid " " and resid "42 " and name "HN ")
)(
(segid " " and resid "26 " and name "HB2 ")
)
6.000 6.000 0.000 peak 5316 weight 0.10000E+01 volume 0.18500E+00 ppm1 8.551 ppm2 3.128
ASSI (
(segid " " and resid "42 " and name "HN ")
)(
(segid " " and resid "42 " and name "HG2 ")
)
6.000 6.000 0.000 peak 5315 weight 0.10000E+01 volume 0.29500E+00 ppm1 8.551 ppm2 2.066
ASSI (
(segid " " and resid "42 " and name "HN ")
)(
(segid " " and resid "26 " and name "HB1 ")
)
6.000 6.000 0.000 peak 5317 weight 0.10000E+01 volume 0.14300E+00 ppm1 8.548 ppm2 3.333
ASSI (
(segid " " and resid "42 " and name "HN ")
)(
(segid " " and resid "42 " and name "HB2 ")
)
5.000 5.000 0.000 peak 5309 weight 0.10000E+01 volume 0.12420E+01 ppm1 8.553 ppm2 1.772
ASSI (
(segid " " and resid "42 " and name "HN ")
)(
(segid " " and resid "42 " and name "HB1 ")
)
5.000 5.000 0.000 peak 5311 weight 0.10000E+01 volume 0.98700E+00 ppm1 8.552 ppm2 1.944
ASSI (
(segid " " and resid "42 " and name "HN ")
)(
(segid " " and resid "41 " and name "HA ")
)
3.300 3.300 0.000 peak 5307 weight 0.10000E+01 volume 0.25400E+01 ppm1 8.554 ppm2 4.965
ASSI (
(segid " " and resid "42 " and name "HN ")
)(
(segid " " and resid "49 " and name "HN ")
OR
(segid " " and resid "43 " and name "HN ")
)
6.000 6.000 0.000 peak 5318 weight 0.10000E+01 volume 0.19100E+00 ppm1 8.552 ppm2 8.951
ASSI (
(segid " " and resid "42 " and name "HN ")
)(
(segid " " and resid "48 " and name "HD23")
OR
(segid " " and resid "48 " and name "HD22")
OR
(segid " " and resid "41 " and name "HD23")
OR
(segid " " and resid "41 " and name "HD22")
OR
(segid " " and resid "41 " and name "HD21")
)
3.300 3.300 0.000 peak 5308 weight 0.10000E+01 volume 0.16350E+01 ppm1 8.553 ppm2 0.729
ASSI (
(segid " " and resid "42 " and name "HN ")
)(
(segid " " and resid "42 " and name "HG1 ")
)
6.000 6.000 0.000 peak 5320 weight 0.10000E+01 volume 0.24400E+00 ppm1 8.554 ppm2 2.704
ASSI (
(segid " " and resid "42 " and name "HN ")
)(
(segid " " and resid "41 " and name "HB1 ")
)
5.000 5.000 0.000 peak 5314 weight 0.10000E+01 volume 0.53200E+00 ppm1 8.553 ppm2 1.477
ASSI (
(segid " " and resid "42 " and name "HN ")
)(
(segid " " and resid "43 " and name "HG23")
OR
(segid " " and resid "43 " and name "HG22")
OR
(segid " " and resid "43 " and name "HG21")
)
6.000 6.000 0.000 peak 5323 weight 0.10000E+01 volume 0.17400E+00 ppm1 8.553 ppm2 1.314
ASSI (
(segid " " and resid "43 " and name "HN ")
)(
(segid " " and resid "46 " and name "HN ")
)
6.000 6.000 0.000 peak 4687 weight 0.10000E+01 volume 0.20400E+00 ppm1 8.955 ppm2 8.368
ASSI (
(segid " " and resid "43 " and name "HN ")
)(
(segid " " and resid "43 " and name "HB ")
)
6.000 6.000 0.000 peak 4686 weight 0.10000E+01 volume 0.26400E+00 ppm1 8.955 ppm2 4.853
ASSI (
(segid " " and resid "43 " and name "HN ")
)(
(segid " " and resid "42 " and name "HG1 ")
)
5.000 5.000 0.000 peak 4681 weight 0.10000E+01 volume 0.62600E+00 ppm1 8.953 ppm2 2.704
ASSI (
(segid " " and resid "43 " and name "HN ")
)(
(segid " " and resid "48 " and name "HB1 ")
OR
(segid " " and resid "24 " and name "HD13")
OR
(segid " " and resid "24 " and name "HD12")
)
6.000 6.000 0.000 peak 4691 weight 0.10000E+01 volume 0.10900E+00 ppm1 8.952 ppm2 1.018
ASSI (
(segid " " and resid "43 " and name "HN ")
)(
(segid " " and resid "48 " and name "HG ")
OR
(segid " " and resid "47 " and name "HG1 ")
)
5.000 5.000 0.000 peak 4688 weight 0.10000E+01 volume 0.32000E+00 ppm1 8.951 ppm2 1.561
ASSI (
(segid " " and resid "43 " and name "HN ")
)(
(segid " " and resid "43 " and name "HG23")
OR
(segid " " and resid "43 " and name "HG22")
OR
(segid " " and resid "43 " and name "HG21")
)
3.300 3.300 0.000 peak 4675 weight 0.10000E+01 volume 0.19110E+01 ppm1 8.955 ppm2 1.339
ASSI (
(segid " " and resid "43 " and name "HN ")
)(
(segid " " and resid "42 " and name "HA ")
)
3.300 3.300 0.000 peak 4674 weight 0.10000E+01 volume 0.29740E+01 ppm1 8.954 ppm2 5.614
ASSI (
(segid " " and resid "43 " and name "HN ")
)(
(segid " " and resid "42 " and name "HG2 ")
)
5.000 5.000 0.000 peak 4679 weight 0.10000E+01 volume 0.68300E+00 ppm1 8.952 ppm2 2.084
ASSI (
(segid " " and resid "43 " and name "HN ")
)(
(segid " " and resid "48 " and name "HD13")
OR
(segid " " and resid "48 " and name "HD12")
OR
(segid " " and resid "24 " and name "HD23")
OR
(segid " " and resid "24 " and name "HD22")
OR
(segid " " and resid "24 " and name "HD21")
)
5.000 5.000 0.000 peak 4685 weight 0.10000E+01 volume 0.36800E+00 ppm1 8.954 ppm2 0.792
ASSI (
(segid " " and resid "43 " and name "HN ")
)(
(segid " " and resid "42 " and name "HB1 ")
)
5.000 5.000 0.000 peak 4684 weight 0.10000E+01 volume 0.38400E+00 ppm1 8.952 ppm2 1.942
ASSI (
(segid " " and resid "43 " and name "HN ")
)(
(segid " " and resid "47 " and name "HN ")
)
5.000 5.000 0.000 peak 4677 weight 0.10000E+01 volume 0.91000E+00 ppm1 8.953 ppm2 7.064
ASSI (
(segid " " and resid "43 " and name "HN ")
)(
(segid " " and resid "48 " and name "HD23")
OR
(segid " " and resid "48 " and name "HD22")
OR
(segid " " and resid "48 " and name "HD21")
)
5.000 5.000 0.000 peak 4678 weight 0.10000E+01 volume 0.10420E+01 ppm1 8.953 ppm2 0.680
ASSI (
(segid " " and resid "43 " and name "HN ")
)(
(segid " " and resid "47 " and name "HA ")
OR
(segid " " and resid "46 " and name "HA ")
)
5.000 5.000 0.000 peak 4683 weight 0.10000E+01 volume 0.36700E+00 ppm1 8.955 ppm2 4.397
ASSI (
(segid " " and resid "43 " and name "HN ")
)(
(segid " " and resid "47 " and name "HB1 ")
OR
(segid " " and resid "42 " and name "HB2 ")
)
5.000 5.000 0.000 peak 4680 weight 0.10000E+01 volume 0.57800E+00 ppm1 8.953 ppm2 1.752
ASSI (
(segid " " and resid "43 " and name "HN ")
)(
(segid " " and resid "24 " and name "HA ")
)
6.000 6.000 0.000 peak 4693 weight 0.10000E+01 volume 0.11000E+00 ppm1 8.955 ppm2 4.669
ASSI (
(segid " " and resid "43 " and name "HN ")
)(
(segid " " and resid "49 " and name "HE2 ")
OR
(segid " " and resid "49 " and name "HE1 ")
OR
(segid " " and resid "46 " and name "HD2 ")
OR
(segid " " and resid "44 " and name "HE ")
)
6.000 6.000 0.000 peak 4690 weight 0.10000E+01 volume 0.19700E+00 ppm1 8.954 ppm2 7.199
ASSI (
(segid " " and resid "44 " and name "HN ")
)(
(segid " " and resid "26 " and name "HN ")
OR
(segid " " and resid "24 " and name "HN ")
)
6.000 6.000 0.000 peak 4931 weight 0.10000E+01 volume 0.10900E+00 ppm1 8.646 ppm2 7.680
ASSI (
(segid " " and resid "44 " and name "HN ")
)(
(segid " " and resid "23 " and name "HA ")
)
5.000 5.000 0.000 peak 4926 weight 0.10000E+01 volume 0.41400E+00 ppm1 8.644 ppm2 4.232
ASSI (
(segid " " and resid "44 " and name "HN ")
)(
(segid " " and resid "44 " and name "HD2 ")
OR
(segid " " and resid "44 " and name "HD1 ")
)
6.000 6.000 0.000 peak 4929 weight 0.10000E+01 volume 0.21800E+00 ppm1 8.645 ppm2 3.174
ASSI (
(segid " " and resid "44 " and name "HN ")
)(
(segid " " and resid "43 " and name "HG23")
OR
(segid " " and resid "43 " and name "HG22")
OR
(segid " " and resid "43 " and name "HG21")
)
5.000 5.000 0.000 peak 4923 weight 0.10000E+01 volume 0.10410E+01 ppm1 8.647 ppm2 1.345
ASSI (
(segid " " and resid "44 " and name "HN ")
)(
(segid " " and resid "44 " and name "HG2 ")
OR
(segid " " and resid "44 " and name "HG1 ")
)
3.300 3.300 0.000 peak 4920 weight 0.10000E+01 volume 0.17260E+01 ppm1 8.647 ppm2 1.566
ASSI (
(segid " " and resid "44 " and name "HN ")
)(
(segid " " and resid "25 " and name "HG23")
OR
(segid " " and resid "25 " and name "HG22")
OR
(segid " " and resid "25 " and name "HG21")
)
5.000 5.000 0.000 peak 4924 weight 0.10000E+01 volume 0.94800E+00 ppm1 8.647 ppm2 0.719
ASSI (
(segid " " and resid "44 " and name "HN ")
)(
(segid " " and resid "43 " and name "HB ")
)
3.300 3.300 0.000 peak 4918 weight 0.10000E+01 volume 0.21720E+01 ppm1 8.647 ppm2 4.851
ASSI (
(segid " " and resid "44 " and name "HN ")
)(
(segid " " and resid "24 " and name "HA ")
)
5.000 5.000 0.000 peak 4927 weight 0.10000E+01 volume 0.45000E+00 ppm1 8.648 ppm2 4.658
ASSI (
(segid " " and resid "44 " and name "HN ")
)(
(segid " " and resid "44 " and name "HB2 ")
OR
(segid " " and resid "44 " and name "HB1 ")
)
3.300 3.300 0.000 peak 4919 weight 0.10000E+01 volume 0.29060E+01 ppm1 8.647 ppm2 1.760
ASSI (
(segid " " and resid "44 " and name "HN ")
)(
(segid " " and resid "43 " and name "HA ")
)
3.300 3.300 0.000 peak 4917 weight 0.10000E+01 volume 0.20020E+01 ppm1 8.647 ppm2 5.434
ASSI (
(segid " " and resid "44 " and name "HN ")
)(
(segid " " and resid "45 " and name "HN ")
)
5.000 5.000 0.000 peak 4922 weight 0.10000E+01 volume 0.81100E+00 ppm1 8.647 ppm2 7.389
ASSI (
(segid " " and resid "44 " and name "HE ")
)(
(segid " " and resid "44 " and name "HG2 ")
OR
(segid " " and resid "44 " and name "HG1 ")
)
5.000 5.000 0.000 peak 4996 weight 0.10000E+01 volume 0.37800E+00 ppm1 7.205 ppm2 1.570
ASSI (
(segid " " and resid "44 " and name "HE ")
)(
(segid " " and resid "44 " and name "HB2 ")
OR
(segid " " and resid "44 " and name "HB1 ")
)
6.000 6.000 0.000 peak 4998 weight 0.10000E+01 volume 0.22500E+00 ppm1 7.210 ppm2 1.767
ASSI (
(segid " " and resid "45 " and name "HN ")
)(
(segid " " and resid "44 " and name "HG2 ")
OR
(segid " " and resid "44 " and name "HG1 ")
)
5.000 5.000 0.000 peak 4820 weight 0.10000E+01 volume 0.54900E+00 ppm1 7.409 ppm2 1.566
ASSI (
(segid " " and resid "45 " and name "HN ")
)(
(segid " " and resid "45 " and name "HB1 ")
)
5.000 5.000 0.000 peak 4815 weight 0.10000E+01 volume 0.12040E+01 ppm1 7.409 ppm2 2.306
ASSI (
(segid " " and resid "45 " and name "HN ")
)(
(segid " " and resid "46 " and name "HA ")
)
5.000 5.000 0.000 peak 4821 weight 0.10000E+01 volume 0.43800E+00 ppm1 7.409 ppm2 4.404
ASSI (
(segid " " and resid "45 " and name "HN ")
)(
(segid " " and resid "43 " and name "HA ")
)
6.000 6.000 0.000 peak 4823 weight 0.10000E+01 volume 0.20700E+00 ppm1 7.410 ppm2 5.435
ASSI (
(segid " " and resid "45 " and name "HN ")
)(
(segid " " and resid "43 " and name "HB ")
)
5.000 5.000 0.000 peak 4817 weight 0.10000E+01 volume 0.72700E+00 ppm1 7.409 ppm2 4.851
ASSI (
(segid " " and resid "45 " and name "HN ")
)(
(segid " " and resid "47 " and name "HD2 ")
OR
(segid " " and resid "44 " and name "HD2 ")
OR
(segid " " and resid "44 " and name "HD1 ")
)
6.000 6.000 0.000 peak 4827 weight 0.10000E+01 volume 0.11100E+00 ppm1 7.409 ppm2 3.169
ASSI (
(segid " " and resid "45 " and name "HN ")
)(
(segid " " and resid "45 " and name "HB2 ")
OR
(segid " " and resid "44 " and name "HB2 ")
)
3.300 3.300 0.000 peak 4794 weight 0.10000E+01 volume 0.26960E+01 ppm1 7.409 ppm2 1.773
ASSI (
(segid " " and resid "45 " and name "HN ")
)(
(segid " " and resid "47 " and name "HN ")
)
5.000 5.000 0.000 peak 4819 weight 0.10000E+01 volume 0.48400E+00 ppm1 7.409 ppm2 7.067
ASSI (
(segid " " and resid "45 " and name "HN ")
)(
(segid " " and resid "25 " and name "HD13")
OR
(segid " " and resid "25 " and name "HD11")
OR
(segid " " and resid "25 " and name "HG23")
OR
(segid " " and resid "25 " and name "HG22")
OR
(segid " " and resid "25 " and name "HG21")
)
6.000 6.000 0.000 peak 4824 weight 0.10000E+01 volume 0.23500E+00 ppm1 7.411 ppm2 0.713
ASSI (
(segid " " and resid "45 " and name "HN ")
)(
(segid " " and resid "44 " and name "HA ")
)
5.000 5.000 0.000 peak 4818 weight 0.10000E+01 volume 0.40700E+00 ppm1 7.409 ppm2 3.757
ASSI (
(segid " " and resid "45 " and name "HN ")
)(
(segid " " and resid "46 " and name "HN ")
)
3.300 3.300 0.000 peak 4812 weight 0.10000E+01 volume 0.16880E+01 ppm1 7.409 ppm2 8.372
ASSI (
(segid " " and resid "45 " and name "HN ")
)(
(segid " " and resid "43 " and name "HG23")
OR
(segid " " and resid "43 " and name "HG22")
OR
(segid " " and resid "43 " and name "HG21")
)
5.000 5.000 0.000 peak 4822 weight 0.10000E+01 volume 0.42000E+00 ppm1 7.408 ppm2 1.348
ASSI (
(segid " " and resid "45 " and name "HE21")
)(
(segid " " and resid "45 " and name "HE22")
)
2.700 2.700 0.000 peak 8832 weight 0.10000E+01 volume 0.92260E+01 ppm1 7.585 ppm2 6.726
ASSI (
(segid " " and resid "45 " and name "HE22")
)(
(segid " " and resid "45 " and name "HG2 ")
OR
(segid " " and resid "45 " and name "HB1 ")
)
6.000 6.000 0.000 peak 8796 weight 0.10000E+01 volume 0.92000E-01 ppm1 6.743 ppm2 2.356
ASSI (
(segid " " and resid "45 " and name "HE22")
)(
(segid " " and resid "45 " and name "HB2 ")
)
6.000 6.000 0.000 peak 8795 weight 0.10000E+01 volume 0.10700E+00 ppm1 6.742 ppm2 1.759
ASSI (
(segid " " and resid "46 " and name "HN ")
)(
(segid " " and resid "43 " and name "HB ")
)
6.000 6.000 0.000 peak 5369 weight 0.10000E+01 volume 0.14100E+00 ppm1 8.394 ppm2 4.851
ASSI (
(segid " " and resid "46 " and name "HN ")
)(
(segid " " and resid "42 " and name "HG1 ")
)
5.000 5.000 0.000 peak 5362 weight 0.10000E+01 volume 0.35000E+00 ppm1 8.390 ppm2 2.707
ASSI (
(segid " " and resid "46 " and name "HN ")
)(
(segid " " and resid "42 " and name "HG2 ")
)
5.000 5.000 0.000 peak 5361 weight 0.10000E+01 volume 0.34900E+00 ppm1 8.395 ppm2 2.085
ASSI (
(segid " " and resid "46 " and name "HN ")
)(
(segid " " and resid "46 " and name "HB2 ")
)
5.000 5.000 0.000 peak 5357 weight 0.10000E+01 volume 0.43900E+00 ppm1 8.393 ppm2 3.593
ASSI (
(segid " " and resid "46 " and name "HN ")
)(
(segid " " and resid "44 " and name "HA ")
)
5.000 5.000 0.000 peak 5359 weight 0.10000E+01 volume 0.37100E+00 ppm1 8.394 ppm2 3.755
ASSI (
(segid " " and resid "46 " and name "HN ")
)(
(segid " " and resid "45 " and name "HB1 ")
)
5.000 5.000 0.000 peak 5365 weight 0.10000E+01 volume 0.30200E+00 ppm1 8.395 ppm2 2.309
ASSI (
(segid " " and resid "46 " and name "HN ")
)(
(segid " " and resid "48 " and name "HG ")
OR
(segid " " and resid "44 " and name "HG2 ")
OR
(segid " " and resid "44 " and name "HG1 ")
)
6.000 6.000 0.000 peak 5366 weight 0.10000E+01 volume 0.23100E+00 ppm1 8.393 ppm2 1.558
ASSI (
(segid " " and resid "46 " and name "HN ")
)(
(segid " " and resid "25 " and name "HD13")
OR
(segid " " and resid "25 " and name "HD12")
OR
(segid " " and resid "25 " and name "HD11")
)
5.000 5.000 0.000 peak 5358 weight 0.10000E+01 volume 0.49800E+00 ppm1 8.394 ppm2 0.694
ASSI (
(segid " " and resid "46 " and name "HN ")
)(
(segid " " and resid "45 " and name "HB2 ")
OR
(segid " " and resid "44 " and name "HB2 ")
)
5.000 5.000 0.000 peak 5356 weight 0.10000E+01 volume 0.70700E+00 ppm1 8.393 ppm2 1.769
ASSI (
(segid " " and resid "46 " and name "HN ")
)(
(segid " " and resid "46 " and name "HB1 ")
)
5.000 5.000 0.000 peak 5355 weight 0.10000E+01 volume 0.62900E+00 ppm1 8.395 ppm2 3.316
ASSI (
(segid " " and resid "46 " and name "HN ")
)(
(segid " " and resid "43 " and name "HG23")
OR
(segid " " and resid "43 " and name "HG22")
OR
(segid " " and resid "43 " and name "HG21")
)
6.000 6.000 0.000 peak 5364 weight 0.10000E+01 volume 0.17400E+00 ppm1 8.393 ppm2 1.355
ASSI (
(segid " " and resid "46 " and name "HN ")
)(
(segid " " and resid "47 " and name "HN ")
)
3.300 3.300 0.000 peak 5353 weight 0.10000E+01 volume 0.16630E+01 ppm1 8.394 ppm2 7.054
ASSI (
(segid " " and resid "46 " and name "HN ")
)(
(segid " " and resid "46 " and name "HD2 ")
)
6.000 6.000 0.000 peak 5367 weight 0.10000E+01 volume 0.17500E+00 ppm1 8.393 ppm2 7.177
ASSI (
(segid " " and resid "46 " and name "HN ")
)(
(segid " " and resid "45 " and name "HA ")
)
5.000 5.000 0.000 peak 5354 weight 0.10000E+01 volume 0.76700E+00 ppm1 8.389 ppm2 4.253
ASSI (
(segid " " and resid "47 " and name "HN ")
)(
(segid " " and resid "42 " and name "HG1 ")
)
6.000 6.000 0.000 peak 4987 weight 0.10000E+01 volume 0.14400E+00 ppm1 7.077 ppm2 2.706
ASSI (
(segid " " and resid "47 " and name "HN ")
)(
(segid " " and resid "47 " and name "HD2 ")
OR
(segid " " and resid "47 " and name "HD1 ")
)
6.000 6.000 0.000 peak 4979 weight 0.10000E+01 volume 0.18400E+00 ppm1 7.078 ppm2 3.150
ASSI (
(segid " " and resid "47 " and name "HN ")
)(
(segid " " and resid "48 " and name "HD23")
OR
(segid " " and resid "48 " and name "HD22")
OR
(segid " " and resid "48 " and name "HD21")
)
6.000 6.000 0.000 peak 4980 weight 0.10000E+01 volume 0.22600E+00 ppm1 7.079 ppm2 0.695
ASSI (
(segid " " and resid "47 " and name "HN ")
)(
(segid " " and resid "47 " and name "HB2 ")
)
5.000 5.000 0.000 peak 4973 weight 0.10000E+01 volume 0.12900E+01 ppm1 7.079 ppm2 1.564
ASSI (
(segid " " and resid "47 " and name "HN ")
)(
(segid " " and resid "45 " and name "HB1 ")
)
6.000 6.000 0.000 peak 4988 weight 0.10000E+01 volume 0.19500E+00 ppm1 7.073 ppm2 2.311
ASSI (
(segid " " and resid "47 " and name "HN ")
)(
(segid " " and resid "47 " and name "HG2 ")
OR
(segid " " and resid "43 " and name "HG23")
OR
(segid " " and resid "43 " and name "HG22")
OR
(segid " " and resid "43 " and name "HG21")
)
5.000 5.000 0.000 peak 4975 weight 0.10000E+01 volume 0.10280E+01 ppm1 7.078 ppm2 1.360
ASSI (
(segid " " and resid "47 " and name "HN ")
)(
(segid " " and resid "47 " and name "HB1 ")
)
3.300 3.300 0.000 peak 4972 weight 0.10000E+01 volume 0.17700E+01 ppm1 7.078 ppm2 1.717
ASSI (
(segid " " and resid "47 " and name "HN ")
)(
(segid " " and resid "45 " and name "HA ")
)
6.000 6.000 0.000 peak 4985 weight 0.10000E+01 volume 0.15000E+00 ppm1 7.078 ppm2 4.253
ASSI (
(segid " " and resid "47 " and name "HN ")
)(
(segid " " and resid "43 " and name "HB ")
)
6.000 6.000 0.000 peak 4983 weight 0.10000E+01 volume 0.19200E+00 ppm1 7.076 ppm2 4.852
ASSI (
(segid " " and resid "47 " and name "HN ")
)(
(segid " " and resid "46 " and name "HB1 ")
)
6.000 6.000 0.000 peak 4982 weight 0.10000E+01 volume 0.20100E+00 ppm1 7.080 ppm2 3.314
ASSI (
(segid " " and resid "47 " and name "HN ")
)(
(segid " " and resid "46 " and name "HB2 ")
)
6.000 6.000 0.000 peak 4981 weight 0.10000E+01 volume 0.15000E+00 ppm1 7.080 ppm2 3.592
ASSI (
(segid " " and resid "47 " and name "HN ")
)(
(segid " " and resid "48 " and name "HA ")
OR
(segid " " and resid "43 " and name "HA ")
)
6.000 6.000 0.000 peak 4984 weight 0.10000E+01 volume 0.12400E+00 ppm1 7.079 ppm2 5.441
ASSI (
(segid " " and resid "47 " and name "HN ")
)(
(segid " " and resid "42 " and name "HA ")
)
6.000 6.000 0.000 peak 4986 weight 0.10000E+01 volume 0.17300E+00 ppm1 7.080 ppm2 5.608
ASSI (
(segid " " and resid "47 " and name "HN ")
)(
(segid " " and resid "42 " and name "HG2 ")
)
6.000 6.000 0.000 peak 4989 weight 0.10000E+01 volume 0.19900E+00 ppm1 7.078 ppm2 2.077
ASSI (
(segid " " and resid "47 " and name "HE ")
)(
(segid " " and resid "47 " and name "HG1 ")
OR
(segid " " and resid "47 " and name "HB2 ")
)
6.000 6.000 0.000 peak 5619 weight 0.10000E+01 volume 0.13000E+00 ppm1 7.082 ppm2 1.563
ASSI (
(segid " " and resid "47 " and name "HE ")
)(
(segid " " and resid "47 " and name "HG2 ")
OR
(segid " " and resid "43 " and name "HG22")
)
6.000 6.000 0.000 peak 5620 weight 0.10000E+01 volume 0.92000E-01 ppm1 7.083 ppm2 1.381
ASSI (
(segid " " and resid "48 " and name "HN ")
)(
(segid " " and resid "47 " and name "HG2 ")
)
5.000 5.000 0.000 peak 5457 weight 0.10000E+01 volume 0.43700E+00 ppm1 7.854 ppm2 1.380
ASSI (
(segid " " and resid "48 " and name "HN ")
)(
(segid " " and resid "47 " and name "HD2 ")
OR
(segid " " and resid "47 " and name "HD1 ")
)
6.000 6.000 0.000 peak 5461 weight 0.10000E+01 volume 0.17000E+00 ppm1 7.855 ppm2 3.150
ASSI (
(segid " " and resid "48 " and name "HN ")
)(
(segid " " and resid "47 " and name "HB1 ")
)
5.000 5.000 0.000 peak 5456 weight 0.10000E+01 volume 0.82500E+00 ppm1 7.854 ppm2 1.691
ASSI (
(segid " " and resid "48 " and name "HN ")
)(
(segid " " and resid "47 " and name "HN ")
)
5.000 5.000 0.000 peak 5458 weight 0.10000E+01 volume 0.32800E+00 ppm1 7.853 ppm2 7.068
ASSI (
(segid " " and resid "48 " and name "HN ")
)(
(segid " " and resid "49 " and name "HE2 ")
OR
(segid " " and resid "49 " and name "HE1 ")
)
6.000 6.000 0.000 peak 5462 weight 0.10000E+01 volume 0.11500E+00 ppm1 7.856 ppm2 7.189
ASSI (
(segid " " and resid "48 " and name "HN ")
)(
(segid " " and resid "48 " and name "HB1 ")
)
5.000 5.000 0.000 peak 5454 weight 0.10000E+01 volume 0.69100E+00 ppm1 7.854 ppm2 1.009
ASSI (
(segid " " and resid "48 " and name "HN ")
)(
(segid " " and resid "48 " and name "HD23")
OR
(segid " " and resid "48 " and name "HD22")
OR
(segid " " and resid "48 " and name "HD21")
OR
(segid " " and resid "48 " and name "HD12")
OR
(segid " " and resid "48 " and name "HD11")
)
5.000 5.000 0.000 peak 5453 weight 0.10000E+01 volume 0.11310E+01 ppm1 7.854 ppm2 0.704
ASSI (
(segid " " and resid "48 " and name "HN ")
)(
(segid " " and resid "47 " and name "HA ")
)
2.700 2.700 0.000 peak 5451 weight 0.10000E+01 volume 0.39050E+01 ppm1 7.855 ppm2 4.396
ASSI (
(segid " " and resid "48 " and name "HN ")
)(
(segid " " and resid "48 " and name "HG ")
OR
(segid " " and resid "48 " and name "HB2 ")
)
2.700 2.700 0.000 peak 5452 weight 0.10000E+01 volume 0.34910E+01 ppm1 7.855 ppm2 1.556
ASSI (
(segid " " and resid "48 " and name "HN ")
)(
(segid " " and resid "49 " and name "HN ")
OR
(segid " " and resid "43 " and name "HN ")
)
6.000 6.000 0.000 peak 5460 weight 0.10000E+01 volume 0.21800E+00 ppm1 7.854 ppm2 8.945
ASSI (
(segid " " and resid "49 " and name "HN ")
)(
(segid " " and resid "47 " and name "HG2 ")
OR
(segid " " and resid "43 " and name "HG23")
OR
(segid " " and resid "43 " and name "HG22")
OR
(segid " " and resid "43 " and name "HG21")
)
5.000 5.000 0.000 peak 4808 weight 0.10000E+01 volume 0.33500E+00 ppm1 8.977 ppm2 1.366
ASSI (
(segid " " and resid "49 " and name "HN ")
)(
(segid " " and resid "41 " and name "HB2 ")
)
6.000 6.000 0.000 peak 4807 weight 0.10000E+01 volume 0.23700E+00 ppm1 8.977 ppm2 1.802
ASSI (
(segid " " and resid "49 " and name "HN ")
)(
(segid " " and resid "48 " and name "HN ")
)
6.000 6.000 0.000 peak 4806 weight 0.10000E+01 volume 0.16000E+00 ppm1 8.977 ppm2 7.838
ASSI (
(segid " " and resid "49 " and name "HN ")
)(
(segid " " and resid "48 " and name "HD23")
OR
(segid " " and resid "48 " and name "HD22")
OR
(segid " " and resid "48 " and name "HD21")
)
5.000 5.000 0.000 peak 4796 weight 0.10000E+01 volume 0.12350E+01 ppm1 8.978 ppm2 0.691
ASSI (
(segid " " and resid "49 " and name "HN ")
)(
(segid " " and resid "40 " and name "HG23")
OR
(segid " " and resid "40 " and name "HG22")
OR
(segid " " and resid "40 " and name "HG21")
)
5.000 5.000 0.000 peak 4797 weight 0.10000E+01 volume 0.10200E+01 ppm1 8.978 ppm2 0.812
ASSI (
(segid " " and resid "49 " and name "HN ")
)(
(segid " " and resid "48 " and name "HG ")
OR
(segid " " and resid "48 " and name "HB2 ")
)
5.000 5.000 0.000 peak 4803 weight 0.10000E+01 volume 0.75900E+00 ppm1 8.976 ppm2 1.548
ASSI (
(segid " " and resid "49 " and name "HN ")
)(
(segid " " and resid "49 " and name "HB2 ")
)
5.000 5.000 0.000 peak 4798 weight 0.10000E+01 volume 0.84700E+00 ppm1 8.977 ppm2 2.546
ASSI (
(segid " " and resid "49 " and name "HN ")
)(
(segid " " and resid "49 " and name "HB1 ")
)
5.000 5.000 0.000 peak 4804 weight 0.10000E+01 volume 0.52900E+00 ppm1 8.977 ppm2 3.091
ASSI (
(segid " " and resid "49 " and name "HN ")
)(
(segid " " and resid "48 " and name "HB1 ")
)
5.000 5.000 0.000 peak 4800 weight 0.10000E+01 volume 0.72200E+00 ppm1 8.976 ppm2 1.010
ASSI (
(segid " " and resid "49 " and name "HN ")
)(
(segid " " and resid "48 " and name "HA ")
)
3.300 3.300 0.000 peak 4795 weight 0.10000E+01 volume 0.28400E+01 ppm1 8.977 ppm2 5.456
ASSI (
(segid " " and resid "49 " and name "HN ")
)(
(segid " " and resid "49 " and name "HD2 ")
OR
(segid " " and resid "49 " and name "HD1 ")
)
5.000 5.000 0.000 peak 4801 weight 0.10000E+01 volume 0.72700E+00 ppm1 8.976 ppm2 7.121
ASSI (
(segid " " and resid "49 " and name "HN ")
)(
(segid " " and resid "40 " and name "HA ")
)
6.000 6.000 0.000 peak 4809 weight 0.10000E+01 volume 0.24200E+00 ppm1 8.978 ppm2 4.903
ASSI (
(segid " " and resid "49 " and name "HN ")
)(
(segid " " and resid "19 " and name "HD13")
OR
(segid " " and resid "19 " and name "HD12")
OR
(segid " " and resid "19 " and name "HD11")
)
6.000 6.000 0.000 peak 4811 weight 0.10000E+01 volume 0.69000E-01 ppm1 8.978 ppm2 0.228
ASSI (
(segid " " and resid "50 " and name "HN ")
)(
(segid " " and resid "51 " and name "HB3 ")
OR
(segid " " and resid "51 " and name "HB2 ")
OR
(segid " " and resid "51 " and name "HB1 ")
)
6.000 6.000 0.000 peak 4968 weight 0.10000E+01 volume 0.67000E-01 ppm1 9.219 ppm2 1.055
ASSI (
(segid " " and resid "50 " and name "HN ")
)(
(segid " " and resid "16 " and name "HG23")
OR
(segid " " and resid "16 " and name "HG22")
OR
(segid " " and resid "16 " and name "HG21")
)
5.000 5.000 0.000 peak 4961 weight 0.10000E+01 volume 0.50500E+00 ppm1 9.220 ppm2 1.380
ASSI (
(segid " " and resid "50 " and name "HN ")
)(
(segid " " and resid "50 " and name "HB2 ")
)
5.000 5.000 0.000 peak 4956 weight 0.10000E+01 volume 0.13690E+01 ppm1 9.220 ppm2 3.710
ASSI (
(segid " " and resid "50 " and name "HN ")
)(
(segid " " and resid "49 " and name "HD2 ")
OR
(segid " " and resid "49 " and name "HD1 ")
)
5.000 5.000 0.000 peak 4963 weight 0.10000E+01 volume 0.37100E+00 ppm1 9.220 ppm2 7.120
ASSI (
(segid " " and resid "50 " and name "HN ")
)(
(segid " " and resid "50 " and name "HB1 ")
OR
(segid " " and resid "49 " and name "HB2 ")
)
5.000 5.000 0.000 peak 4957 weight 0.10000E+01 volume 0.14930E+01 ppm1 9.220 ppm2 2.525
ASSI (
(segid " " and resid "50 " and name "HN ")
)(
(segid " " and resid "49 " and name "HB1 ")
)
5.000 5.000 0.000 peak 4958 weight 0.10000E+01 volume 0.95800E+00 ppm1 9.220 ppm2 3.086
ASSI (
(segid " " and resid "50 " and name "HN ")
)(
(segid " " and resid "49 " and name "HA ")
)
3.300 3.300 0.000 peak 4955 weight 0.10000E+01 volume 0.27320E+01 ppm1 9.220 ppm2 4.681
ASSI (
(segid " " and resid "50 " and name "HN ")
)(
(segid " " and resid "40 " and name "HD13")
OR
(segid " " and resid "40 " and name "HD11")
OR
(segid " " and resid "10 " and name "HD13")
OR
(segid " " and resid "10 " and name "HD12")
OR
(segid " " and resid "10 " and name "HD11")
)
5.000 5.000 0.000 peak 4960 weight 0.10000E+01 volume 0.65000E+00 ppm1 9.220 ppm2 0.730
ASSI (
(segid " " and resid "50 " and name "HN ")
)(
(segid " " and resid "16 " and name "HB ")
)
6.000 6.000 0.000 peak 4964 weight 0.10000E+01 volume 0.26500E+00 ppm1 9.220 ppm2 4.281
ASSI (
(segid " " and resid "50 " and name "HN ")
)(
(segid " " and resid "51 " and name "HA ")
OR
(segid " " and resid "15 " and name "HA ")
)
5.000 5.000 0.000 peak 4962 weight 0.10000E+01 volume 0.55100E+00 ppm1 9.219 ppm2 4.852
ASSI (
(segid " " and resid "50 " and name "HN ")
)(
(segid " " and resid "51 " and name "HN ")
)
6.000 6.000 0.000 peak 4967 weight 0.10000E+01 volume 0.14700E+00 ppm1 9.223 ppm2 9.797
ASSI (
(segid " " and resid "51 " and name "HN ")
)(
(segid " " and resid "49 " and name "HA ")
OR
(segid " " and resid "38 " and name "HA ")
)
6.000 6.000 0.000 peak 4610 weight 0.10000E+01 volume 0.14400E+00 ppm1 9.813 ppm2 4.648
ASSI (
(segid " " and resid "51 " and name "HN ")
)(
(segid " " and resid "58 " and name "HG13")
OR
(segid " " and resid "58 " and name "HG12")
OR
(segid " " and resid "58 " and name "HG11")
)
6.000 6.000 0.000 peak 4614 weight 0.10000E+01 volume 0.59000E-01 ppm1 9.816 ppm2 0.205
ASSI (
(segid " " and resid "51 " and name "HN ")
)(
(segid " " and resid "38 " and name "HB3 ")
OR
(segid " " and resid "38 " and name "HB2 ")
OR
(segid " " and resid "38 " and name "HB1 ")
OR
(segid " " and resid "16 " and name "HG23")
)
5.000 5.000 0.000 peak 4600 weight 0.10000E+01 volume 0.12650E+01 ppm1 9.813 ppm2 1.360
ASSI (
(segid " " and resid "51 " and name "HN ")
)(
(segid " " and resid "15 " and name "HE3 ")
OR
(segid " " and resid "15 " and name "HE2 ")
OR
(segid " " and resid "15 " and name "HE1 ")
)
6.000 6.000 0.000 peak 4626 weight 0.10000E+01 volume 0.11800E+00 ppm1 9.816 ppm2 1.919
ASSI (
(segid " " and resid "51 " and name "HN ")
)(
(segid " " and resid "50 " and name "HB2 ")
)
5.000 5.000 0.000 peak 4605 weight 0.10000E+01 volume 0.30000E+00 ppm1 9.812 ppm2 3.711
ASSI (
(segid " " and resid "51 " and name "HN ")
)(
(segid " " and resid "52 " and name "HN ")
)
6.000 6.000 0.000 peak 4608 weight 0.10000E+01 volume 0.12900E+00 ppm1 9.812 ppm2 8.671
ASSI (
(segid " " and resid "51 " and name "HN ")
)(
(segid " " and resid "51 " and name "HB3 ")
OR
(segid " " and resid "51 " and name "HB2 ")
OR
(segid " " and resid "51 " and name "HB1 ")
)
3.300 3.300 0.000 peak 4599 weight 0.10000E+01 volume 0.15500E+01 ppm1 9.813 ppm2 1.066
ASSI (
(segid " " and resid "51 " and name "HN ")
)(
(segid " " and resid "50 " and name "HA ")
)
3.300 3.300 0.000 peak 4598 weight 0.10000E+01 volume 0.25690E+01 ppm1 9.813 ppm2 5.100
ASSI (
(segid " " and resid "51 " and name "HN ")
)(
(segid " " and resid "41 " and name "HD13")
OR
(segid " " and resid "41 " and name "HD12")
OR
(segid " " and resid "41 " and name "HD11")
)
6.000 6.000 0.000 peak 4609 weight 0.10000E+01 volume 0.24700E+00 ppm1 9.816 ppm2 0.839
ASSI (
(segid " " and resid "51 " and name "HN ")
)(
(segid " " and resid "41 " and name "HN ")
OR
(segid " " and resid "40 " and name "HN ")
)
6.000 6.000 0.000 peak 4607 weight 0.10000E+01 volume 0.14500E+00 ppm1 9.812 ppm2 9.392
ASSI (
(segid " " and resid "51 " and name "HN ")
)(
(segid " " and resid "40 " and name "HD13")
OR
(segid " " and resid "40 " and name "HD12")
OR
(segid " " and resid "39 " and name "HG23")
OR
(segid " " and resid "39 " and name "HG22")
OR
(segid " " and resid "39 " and name "HG21")
)
5.000 5.000 0.000 peak 4603 weight 0.10000E+01 volume 0.53000E+00 ppm1 9.816 ppm2 0.722
ASSI (
(segid " " and resid "51 " and name "HN ")
)(
(segid " " and resid "41 " and name "HG ")
OR
(segid " " and resid "39 " and name "HB ")
)
5.000 5.000 0.000 peak 4606 weight 0.10000E+01 volume 0.37700E+00 ppm1 9.813 ppm2 1.683
ASSI (
(segid " " and resid "51 " and name "HN ")
)(
(segid " " and resid "50 " and name "HB1 ")
)
5.000 5.000 0.000 peak 4604 weight 0.10000E+01 volume 0.54000E+00 ppm1 9.813 ppm2 2.507
ASSI (
(segid " " and resid "51 " and name "HN ")
)(
(segid " " and resid "58 " and name "HG23")
OR
(segid " " and resid "58 " and name "HG22")
OR
(segid " " and resid "58 " and name "HG21")
)
6.000 6.000 0.000 peak 4612 weight 0.10000E+01 volume 0.48000E-01 ppm1 9.818 ppm2 -0.857
ASSI (
(segid " " and resid "52 " and name "HN ")
)(
(segid " " and resid "53 " and name "HD2 ")
OR
(segid " " and resid "53 " and name "HD1 ")
)
6.000 6.000 0.000 peak 5238 weight 0.10000E+01 volume 0.20800E+00 ppm1 8.685 ppm2 4.041
ASSI (
(segid " " and resid "52 " and name "HN ")
)(
(segid " " and resid "55 " and name "HG2 ")
OR
(segid " " and resid "15 " and name "HB1 ")
)
5.000 5.000 0.000 peak 5233 weight 0.10000E+01 volume 0.53000E+00 ppm1 8.683 ppm2 2.257
ASSI (
(segid " " and resid "52 " and name "HN ")
)(
(segid " " and resid "57 " and name "HZ2 ")
)
6.000 6.000 0.000 peak 5244 weight 0.10000E+01 volume 0.82000E-01 ppm1 8.684 ppm2 7.310
ASSI (
(segid " " and resid "52 " and name "HN ")
)(
(segid " " and resid "15 " and name "HG1 ")
)
6.000 6.000 0.000 peak 5234 weight 0.10000E+01 volume 0.22500E+00 ppm1 8.680 ppm2 2.866
ASSI (
(segid " " and resid "52 " and name "HN ")
)(
(segid " " and resid "55 " and name "HN ")
)
6.000 6.000 0.000 peak 5243 weight 0.10000E+01 volume 0.95000E-01 ppm1 8.685 ppm2 7.550
ASSI (
(segid " " and resid "52 " and name "HN ")
)(
(segid " " and resid "15 " and name "HB2 ")
)
6.000 6.000 0.000 peak 5236 weight 0.10000E+01 volume 0.27200E+00 ppm1 8.683 ppm2 2.131
ASSI (
(segid " " and resid "52 " and name "HN ")
)(
(segid " " and resid "51 " and name "HB3 ")
OR
(segid " " and resid "51 " and name "HB2 ")
OR
(segid " " and resid "51 " and name "HB1 ")
)
5.000 5.000 0.000 peak 5228 weight 0.10000E+01 volume 0.12400E+01 ppm1 8.684 ppm2 1.066
ASSI (
(segid " " and resid "52 " and name "HN ")
)(
(segid " " and resid "51 " and name "HA ")
)
3.300 3.300 0.000 peak 5227 weight 0.10000E+01 volume 0.25170E+01 ppm1 8.684 ppm2 4.827
ASSI (
(segid " " and resid "52 " and name "HN ")
)(
(segid " " and resid "58 " and name "HG13")
OR
(segid " " and resid "58 " and name "HG12")
OR
(segid " " and resid "58 " and name "HG11")
)
6.000 6.000 0.000 peak 5239 weight 0.10000E+01 volume 0.12200E+00 ppm1 8.683 ppm2 0.203
ASSI (
(segid " " and resid "52 " and name "HN ")
)(
(segid " " and resid "38 " and name "HB3 ")
OR
(segid " " and resid "38 " and name "HB2 ")
OR
(segid " " and resid "38 " and name "HB1 ")
)
6.000 6.000 0.000 peak 5232 weight 0.10000E+01 volume 0.27700E+00 ppm1 8.684 ppm2 1.382
ASSI (
(segid " " and resid "52 " and name "HN ")
)(
(segid " " and resid "55 " and name "HB2 ")
)
6.000 6.000 0.000 peak 5241 weight 0.10000E+01 volume 0.12000E+00 ppm1 8.684 ppm2 1.749
ASSI (
(segid " " and resid "52 " and name "HN ")
)(
(segid " " and resid "15 " and name "HE3 ")
OR
(segid " " and resid "15 " and name "HE2 ")
OR
(segid " " and resid "15 " and name "HE1 ")
)
6.000 6.000 0.000 peak 5237 weight 0.10000E+01 volume 0.22000E+00 ppm1 8.683 ppm2 1.918
ASSI (
(segid " " and resid "52 " and name "HN ")
)(
(segid " " and resid "52 " and name "HB1 ")
)
5.000 5.000 0.000 peak 5230 weight 0.10000E+01 volume 0.14320E+01 ppm1 8.685 ppm2 3.042
ASSI (
(segid " " and resid "52 " and name "HN ")
)(
(segid " " and resid "55 " and name "HG1 ")
OR
(segid " " and resid "52 " and name "HB2 ")
)
3.300 3.300 0.000 peak 5229 weight 0.10000E+01 volume 0.15570E+01 ppm1 8.684 ppm2 2.435
ASSI (
(segid " " and resid "52 " and name "HN ")
)(
(segid " " and resid "39 " and name "HN ")
OR
(segid " " and resid "16 " and name "HN ")
)
6.000 6.000 0.000 peak 5235 weight 0.10000E+01 volume 0.20600E+00 ppm1 8.684 ppm2 9.029
ASSI (
(segid " " and resid "52 " and name "HN ")
)(
(segid " " and resid "58 " and name "HG23")
OR
(segid " " and resid "58 " and name "HG22")
OR
(segid " " and resid "58 " and name "HG21")
)
5.000 5.000 0.000 peak 5231 weight 0.10000E+01 volume 0.55400E+00 ppm1 8.683 ppm2 -0.857
ASSI (
(segid " " and resid "54 " and name "HN ")
)(
(segid " " and resid "52 " and name "HB1 ")
)
6.000 6.000 0.000 peak 4756 weight 0.10000E+01 volume 0.13100E+00 ppm1 8.201 ppm2 3.040
ASSI (
(segid " " and resid "54 " and name "HN ")
)(
(segid " " and resid "55 " and name "HG1 ")
OR
(segid " " and resid "52 " and name "HB2 ")
)
5.000 5.000 0.000 peak 4751 weight 0.10000E+01 volume 0.30600E+00 ppm1 8.202 ppm2 2.438
ASSI (
(segid " " and resid "54 " and name "HN ")
)(
(segid " " and resid "54 " and name "HG2 ")
OR
(segid " " and resid "54 " and name "HG1 ")
)
3.300 3.300 0.000 peak 4749 weight 0.10000E+01 volume 0.17490E+01 ppm1 8.203 ppm2 1.324
ASSI (
(segid " " and resid "54 " and name "HN ")
)(
(segid " " and resid "54 " and name "HB2 ")
OR
(segid " " and resid "54 " and name "HB1 ")
)
3.300 3.300 0.000 peak 4748 weight 0.10000E+01 volume 0.27010E+01 ppm1 8.203 ppm2 1.723
ASSI (
(segid " " and resid "54 " and name "HN ")
)(
(segid " " and resid "53 " and name "HB1 ")
)
5.000 5.000 0.000 peak 4752 weight 0.10000E+01 volume 0.41600E+00 ppm1 8.205 ppm2 1.978
ASSI (
(segid " " and resid "54 " and name "HN ")
)(
(segid " " and resid "55 " and name "HG2 ")
)
6.000 6.000 0.000 peak 4755 weight 0.10000E+01 volume 0.14600E+00 ppm1 8.205 ppm2 2.227
ASSI (
(segid " " and resid "54 " and name "HN ")
)(
(segid " " and resid "55 " and name "HN ")
)
3.300 3.300 0.000 peak 4747 weight 0.10000E+01 volume 0.25070E+01 ppm1 8.204 ppm2 7.547
ASSI (
(segid " " and resid "54 " and name "HN ")
)(
(segid " " and resid "58 " and name "HG23")
OR
(segid " " and resid "58 " and name "HG22")
OR
(segid " " and resid "58 " and name "HG21")
)
6.000 6.000 0.000 peak 4759 weight 0.10000E+01 volume 0.64000E-01 ppm1 8.206 ppm2 -0.859
ASSI (
(segid " " and resid "54 " and name "HN ")
)(
(segid " " and resid "58 " and name "HG13")
OR
(segid " " and resid "58 " and name "HG12")
OR
(segid " " and resid "58 " and name "HG11")
)
6.000 6.000 0.000 peak 4757 weight 0.10000E+01 volume 0.96000E-01 ppm1 8.203 ppm2 0.203
ASSI (
(segid " " and resid "55 " and name "HN ")
)(
(segid " " and resid "58 " and name "HN ")
)
6.000 6.000 0.000 peak 5039 weight 0.10000E+01 volume 0.17200E+00 ppm1 7.566 ppm2 6.154
ASSI (
(segid " " and resid "55 " and name "HN ")
)(
(segid " " and resid "55 " and name "HG1 ")
)
5.000 5.000 0.000 peak 5030 weight 0.10000E+01 volume 0.11320E+01 ppm1 7.567 ppm2 2.437
ASSI (
(segid " " and resid "55 " and name "HN ")
)(
(segid " " and resid "58 " and name "HG23")
OR
(segid " " and resid "58 " and name "HG22")
OR
(segid " " and resid "58 " and name "HG21")
)
5.000 5.000 0.000 peak 5034 weight 0.10000E+01 volume 0.50700E+00 ppm1 7.567 ppm2 -0.857
ASSI (
(segid " " and resid "55 " and name "HN ")
)(
(segid " " and resid "59 " and name "HG1 ")
OR
(segid " " and resid "54 " and name "HG2 ")
OR
(segid " " and resid "54 " and name "HG1 ")
)
5.000 5.000 0.000 peak 5036 weight 0.10000E+01 volume 0.37600E+00 ppm1 7.568 ppm2 1.331
ASSI (
(segid " " and resid "55 " and name "HN ")
)(
(segid " " and resid "58 " and name "HG13")
OR
(segid " " and resid "58 " and name "HG12")
OR
(segid " " and resid "58 " and name "HG11")
)
6.000 6.000 0.000 peak 5040 weight 0.10000E+01 volume 0.19700E+00 ppm1 7.566 ppm2 0.202
ASSI (
(segid " " and resid "55 " and name "HN ")
)(
(segid " " and resid "55 " and name "HB1 ")
)
5.000 5.000 0.000 peak 5031 weight 0.10000E+01 volume 0.13390E+01 ppm1 7.567 ppm2 1.959
ASSI (
(segid " " and resid "55 " and name "HN ")
)(
(segid " " and resid "54 " and name "HA ")
)
5.000 5.000 0.000 peak 5035 weight 0.10000E+01 volume 0.66600E+00 ppm1 7.568 ppm2 3.964
ASSI (
(segid " " and resid "55 " and name "HN ")
)(
(segid " " and resid "55 " and name "HG2 ")
)
5.000 5.000 0.000 peak 5033 weight 0.10000E+01 volume 0.91600E+00 ppm1 7.567 ppm2 2.228
ASSI (
(segid " " and resid "55 " and name "HN ")
)(
(segid " " and resid "52 " and name "HB1 ")
)
5.000 5.000 0.000 peak 5038 weight 0.10000E+01 volume 0.30600E+00 ppm1 7.565 ppm2 3.041
ASSI (
(segid " " and resid "55 " and name "HN ")
)(
(segid " " and resid "55 " and name "HB2 ")
OR
(segid " " and resid "54 " and name "HB2 ")
)
3.300 3.300 0.000 peak 5029 weight 0.10000E+01 volume 0.28040E+01 ppm1 7.567 ppm2 1.767
ASSI (
(segid " " and resid "55 " and name "HN ")
)(
(segid " " and resid "56 " and name "HN ")
)
5.000 5.000 0.000 peak 5037 weight 0.10000E+01 volume 0.37400E+00 ppm1 7.566 ppm2 9.002
ASSI (
(segid " " and resid "56 " and name "HN ")
)(
(segid " " and resid "55 " and name "HB2 ")
)
5.000 5.000 0.000 peak 4621 weight 0.10000E+01 volume 0.45300E+00 ppm1 9.025 ppm2 1.768
ASSI (
(segid " " and resid "56 " and name "HN ")
)(
(segid " " and resid "56 " and name "HG2 ")
OR
(segid " " and resid "56 " and name "HG1 ")
)
5.000 5.000 0.000 peak 4619 weight 0.10000E+01 volume 0.10570E+01 ppm1 9.023 ppm2 2.394
ASSI (
(segid " " and resid "56 " and name "HN ")
)(
(segid " " and resid "58 " and name "HN ")
)
6.000 6.000 0.000 peak 4623 weight 0.10000E+01 volume 0.75000E-01 ppm1 9.029 ppm2 6.153
ASSI (
(segid " " and resid "56 " and name "HN ")
)(
(segid " " and resid "55 " and name "HB1 ")
)
5.000 5.000 0.000 peak 4620 weight 0.10000E+01 volume 0.50500E+00 ppm1 9.026 ppm2 1.954
ASSI (
(segid " " and resid "56 " and name "HN ")
)(
(segid " " and resid "56 " and name "HB1 ")
)
5.000 5.000 0.000 peak 4618 weight 0.10000E+01 volume 0.11800E+01 ppm1 9.025 ppm2 2.120
ASSI (
(segid " " and resid "56 " and name "HN ")
)(
(segid " " and resid "56 " and name "HB2 ")
)
3.300 3.300 0.000 peak 4616 weight 0.10000E+01 volume 0.19280E+01 ppm1 9.025 ppm2 2.246
ASSI (
(segid " " and resid "56 " and name "HN ")
)(
(segid " " and resid "55 " and name "HA ")
)
2.700 2.700 0.000 peak 4615 weight 0.10000E+01 volume 0.33210E+01 ppm1 9.025 ppm2 4.133
ASSI (
(segid " " and resid "56 " and name "HN ")
)(
(segid " " and resid "59 " and name "HD2 ")
OR
(segid " " and resid "59 " and name "HG1 ")
)
6.000 6.000 0.000 peak 4625 weight 0.10000E+01 volume 0.77000E-01 ppm1 9.026 ppm2 1.359
ASSI (
(segid " " and resid "56 " and name "HE21")
)(
(segid " " and resid "56 " and name "HA ")
)
5.000 5.000 0.000 peak 2431 weight 0.10000E+01 volume 0.32900E+00 ppm1 7.935 ppm2 3.592
ASSI (
(segid " " and resid "56 " and name "HE21")
)(
(segid " " and resid "56 " and name "HG2 ")
OR
(segid " " and resid "56 " and name "HG1 ")
)
3.300 3.300 0.000 peak 2363 weight 0.10000E+01 volume 0.21750E+01 ppm1 7.936 ppm2 2.380
ASSI (
(segid " " and resid "56 " and name "HE21")
)(
(segid " " and resid "60 " and name "HN ")
)
6.000 6.000 0.000 peak 3395 weight 0.10000E+01 volume 0.15700E+00 ppm1 7.937 ppm2 8.679
ASSI (
(segid " " and resid "56 " and name "HE21")
)(
(segid " " and resid "56 " and name "HE22")
)
2.700 2.700 0.000 peak 2078 weight 0.10000E+01 volume 0.94260E+01 ppm1 7.936 ppm2 6.941
ASSI (
(segid " " and resid "56 " and name "HE21")
)(
(segid " " and resid "59 " and name "HD2 ")
OR
(segid " " and resid "59 " and name "HG1 ")
)
6.000 6.000 0.000 peak 2468 weight 0.10000E+01 volume 0.19600E+00 ppm1 7.936 ppm2 1.378
ASSI (
(segid " " and resid "56 " and name "HE21")
)(
(segid " " and resid "59 " and name "HD1 ")
)
6.000 6.000 0.000 peak 4692 weight 0.10000E+01 volume 0.80000E-01 ppm1 7.936 ppm2 1.544
ASSI (
(segid " " and resid "56 " and name "HE21")
)(
(segid " " and resid "56 " and name "HB1 ")
)
6.000 6.000 0.000 peak 4634 weight 0.10000E+01 volume 0.26200E+00 ppm1 7.938 ppm2 2.110
ASSI (
(segid " " and resid "56 " and name "HE21")
)(
(segid " " and resid "59 " and name "HB2 ")
OR
(segid " " and resid "59 " and name "HB1 ")
)
5.000 5.000 0.000 peak 2433 weight 0.10000E+01 volume 0.43000E+00 ppm1 7.936 ppm2 1.741
ASSI (
(segid " " and resid "56 " and name "HE22")
)(
(segid " " and resid "59 " and name "HD1 ")
)
6.000 6.000 0.000 peak 8679 weight 0.10000E+01 volume 0.14800E+00 ppm1 6.958 ppm2 1.535
ASSI (
(segid " " and resid "56 " and name "HE22")
)(
(segid " " and resid "56 " and name "HG2 ")
OR
(segid " " and resid "56 " and name "HG1 ")
)
5.000 5.000 0.000 peak 8669 weight 0.10000E+01 volume 0.12900E+01 ppm1 6.958 ppm2 2.380
ASSI (
(segid " " and resid "56 " and name "HE22")
)(
(segid " " and resid "56 " and name "HA ")
)
6.000 6.000 0.000 peak 8670 weight 0.10000E+01 volume 0.21500E+00 ppm1 6.957 ppm2 3.593
ASSI (
(segid " " and resid "56 " and name "HE22")
)(
(segid " " and resid "60 " and name "HN ")
)
6.000 6.000 0.000 peak 8675 weight 0.10000E+01 volume 0.12500E+00 ppm1 6.957 ppm2 8.677
ASSI (
(segid " " and resid "56 " and name "HE22")
)(
(segid " " and resid "59 " and name "HB2 ")
OR
(segid " " and resid "59 " and name "HB1 ")
)
5.000 5.000 0.000 peak 8671 weight 0.10000E+01 volume 0.45000E+00 ppm1 6.959 ppm2 1.741
ASSI (
(segid " " and resid "56 " and name "HE22")
)(
(segid " " and resid "56 " and name "HB1 ")
)
6.000 6.000 0.000 peak 8678 weight 0.10000E+01 volume 0.16100E+00 ppm1 6.960 ppm2 2.112
ASSI (
(segid " " and resid "56 " and name "HE22")
)(
(segid " " and resid "61 " and name "HB3 ")
OR
(segid " " and resid "61 " and name "HB2 ")
OR
(segid " " and resid "59 " and name "HD2 ")
OR
(segid " " and resid "59 " and name "HG1 ")
)
6.000 6.000 0.000 peak 8672 weight 0.10000E+01 volume 0.25500E+00 ppm1 6.959 ppm2 1.379
ASSI (
(segid " " and resid "57 " and name "HN ")
)(
(segid " " and resid "55 " and name "HA ")
)
6.000 6.000 0.000 peak 4670 weight 0.10000E+01 volume 0.27500E+00 ppm1 8.963 ppm2 4.131
ASSI (
(segid " " and resid "57 " and name "HN ")
)(
(segid " " and resid "56 " and name "HA ")
)
5.000 5.000 0.000 peak 4666 weight 0.10000E+01 volume 0.59300E+00 ppm1 8.963 ppm2 3.586
ASSI (
(segid " " and resid "57 " and name "HN ")
)(
(segid " " and resid "57 " and name "HE1 ")
)
6.000 6.000 0.000 peak 4672 weight 0.10000E+01 volume 0.18500E+00 ppm1 8.964 ppm2 10.292
ASSI (
(segid " " and resid "57 " and name "HN ")
)(
(segid " " and resid "57 " and name "HD1 ")
)
5.000 5.000 0.000 peak 4659 weight 0.10000E+01 volume 0.14900E+01 ppm1 8.963 ppm2 7.606
ASSI (
(segid " " and resid "57 " and name "HN ")
)(
(segid " " and resid "56 " and name "HB2 ")
)
5.000 5.000 0.000 peak 4663 weight 0.10000E+01 volume 0.81200E+00 ppm1 8.963 ppm2 2.245
ASSI (
(segid " " and resid "57 " and name "HN ")
)(
(segid " " and resid "58 " and name "HG23")
OR
(segid " " and resid "58 " and name "HG22")
OR
(segid " " and resid "58 " and name "HG21")
)
6.000 6.000 0.000 peak 4669 weight 0.10000E+01 volume 0.23600E+00 ppm1 8.964 ppm2 -0.856
ASSI (
(segid " " and resid "57 " and name "HN ")
)(
(segid " " and resid "56 " and name "HB1 ")
)
5.000 5.000 0.000 peak 4662 weight 0.10000E+01 volume 0.94700E+00 ppm1 8.963 ppm2 2.117
ASSI (
(segid " " and resid "57 " and name "HN ")
)(
(segid " " and resid "57 " and name "HB1 ")
)
3.300 3.300 0.000 peak 4657 weight 0.10000E+01 volume 0.16220E+01 ppm1 8.963 ppm2 3.199
ASSI (
(segid " " and resid "57 " and name "HN ")
)(
(segid " " and resid "57 " and name "HB2 ")
)
5.000 5.000 0.000 peak 4661 weight 0.10000E+01 volume 0.10930E+01 ppm1 8.963 ppm2 3.489
ASSI (
(segid " " and resid "57 " and name "HN ")
)(
(segid " " and resid "59 " and name "HN ")
)
6.000 6.000 0.000 peak 4667 weight 0.10000E+01 volume 0.27900E+00 ppm1 8.964 ppm2 7.288
ASSI (
(segid " " and resid "57 " and name "HN ")
)(
(segid " " and resid "55 " and name "HB2 ")
)
5.000 5.000 0.000 peak 4668 weight 0.10000E+01 volume 0.51700E+00 ppm1 8.963 ppm2 1.762
ASSI (
(segid " " and resid "57 " and name "HN ")
)(
(segid " " and resid "55 " and name "HB1 ")
)
5.000 5.000 0.000 peak 4664 weight 0.10000E+01 volume 0.56800E+00 ppm1 8.962 ppm2 1.951
ASSI (
(segid " " and resid "57 " and name "HN ")
)(
(segid " " and resid "60 " and name "HB1 ")
OR
(segid " " and resid "18 " and name "HE2 ")
OR
(segid " " and resid "18 " and name "HE1 ")
)
6.000 6.000 0.000 peak 4673 weight 0.10000E+01 volume 0.19800E+00 ppm1 8.962 ppm2 2.704
ASSI (
(segid " " and resid "57 " and name "HN ")
)(
(segid " " and resid "56 " and name "HG2 ")
OR
(segid " " and resid "56 " and name "HG1 ")
)
5.000 5.000 0.000 peak 4665 weight 0.10000E+01 volume 0.65400E+00 ppm1 8.962 ppm2 2.394
ASSI (
(segid " " and resid "57 " and name "HN ")
)(
(segid " " and resid "58 " and name "HN ")
)
5.000 5.000 0.000 peak 4660 weight 0.10000E+01 volume 0.10100E+01 ppm1 8.963 ppm2 6.155
ASSI (
(segid " " and resid "57 " and name "HE1 ")
)(
(segid " " and resid "16 " and name "HG23")
OR
(segid " " and resid "16 " and name "HG22")
OR
(segid " " and resid "16 " and name "HG21")
)
6.000 6.000 0.000 peak 4775 weight 0.10000E+01 volume 0.14800E+00 ppm1 10.308 ppm2 1.393
ASSI (
(segid " " and resid "57 " and name "HE1 ")
)(
(segid " " and resid "55 " and name "HG2 ")
)
6.000 6.000 0.000 peak 4773 weight 0.10000E+01 volume 0.15500E+00 ppm1 10.305 ppm2 2.231
ASSI (
(segid " " and resid "57 " and name "HE1 ")
)(
(segid " " and resid "55 " and name "HG1 ")
)
5.000 5.000 0.000 peak 4764 weight 0.10000E+01 volume 0.30800E+00 ppm1 10.308 ppm2 2.438
ASSI (
(segid " " and resid "57 " and name "HE1 ")
)(
(segid " " and resid "18 " and name "HG1 ")
OR
(segid " " and resid "18 " and name "HB2 ")
)
6.000 6.000 0.000 peak 4772 weight 0.10000E+01 volume 0.15300E+00 ppm1 10.306 ppm2 0.409
ASSI (
(segid " " and resid "57 " and name "HE1 ")
)(
(segid " " and resid "57 " and name "HZ2 ")
)
5.000 5.000 0.000 peak 4762 weight 0.10000E+01 volume 0.13730E+01 ppm1 10.309 ppm2 7.309
ASSI (
(segid " " and resid "57 " and name "HE1 ")
)(
(segid " " and resid "55 " and name "HB2 ")
)
5.000 5.000 0.000 peak 4766 weight 0.10000E+01 volume 0.37900E+00 ppm1 10.310 ppm2 1.771
ASSI (
(segid " " and resid "57 " and name "HE1 ")
)(
(segid " " and resid "55 " and name "HB1 ")
)
5.000 5.000 0.000 peak 4765 weight 0.10000E+01 volume 0.45400E+00 ppm1 10.308 ppm2 1.957
ASSI (
(segid " " and resid "57 " and name "HE1 ")
)(
(segid " " and resid "58 " and name "HG23")
OR
(segid " " and resid "58 " and name "HG22")
OR
(segid " " and resid "58 " and name "HG21")
)
5.000 5.000 0.000 peak 4763 weight 0.10000E+01 volume 0.50700E+00 ppm1 10.308 ppm2 -0.857
ASSI (
(segid " " and resid "57 " and name "HE1 ")
)(
(segid " " and resid "18 " and name "HA ")
)
6.000 6.000 0.000 peak 4774 weight 0.10000E+01 volume 0.16900E+00 ppm1 10.308 ppm2 0.654
ASSI (
(segid " " and resid "57 " and name "HE1 ")
)(
(segid " " and resid "17 " and name "HA ")
)
6.000 6.000 0.000 peak 4769 weight 0.10000E+01 volume 0.22300E+00 ppm1 10.307 ppm2 4.536
ASSI (
(segid " " and resid "57 " and name "HE1 ")
)(
(segid " " and resid "57 " and name "HB1 ")
)
6.000 6.000 0.000 peak 4771 weight 0.10000E+01 volume 0.12400E+00 ppm1 10.306 ppm2 3.204
ASSI (
(segid " " and resid "58 " and name "HN ")
)(
(segid " " and resid "57 " and name "HB1 ")
)
6.000 6.000 0.000 peak 5632 weight 0.10000E+01 volume 0.12500E+00 ppm1 6.177 ppm2 3.202
ASSI (
(segid " " and resid "58 " and name "HN ")
)(
(segid " " and resid "59 " and name "HA ")
)
6.000 6.000 0.000 peak 5637 weight 0.10000E+01 volume 0.68000E-01 ppm1 6.176 ppm2 3.782
ASSI (
(segid " " and resid "58 " and name "HN ")
)(
(segid " " and resid "56 " and name "HG2 ")
OR
(segid " " and resid "56 " and name "HG1 ")
OR
(segid " " and resid "55 " and name "HG1 ")
)
6.000 6.000 0.000 peak 5636 weight 0.10000E+01 volume 0.12200E+00 ppm1 6.180 ppm2 2.430
ASSI (
(segid " " and resid "58 " and name "HN ")
)(
(segid " " and resid "55 " and name "HB1 ")
)
5.000 5.000 0.000 peak 5628 weight 0.10000E+01 volume 0.45100E+00 ppm1 6.177 ppm2 1.956
ASSI (
(segid " " and resid "58 " and name "HN ")
)(
(segid " " and resid "56 " and name "HA ")
)
6.000 6.000 0.000 peak 5633 weight 0.10000E+01 volume 0.16000E+00 ppm1 6.177 ppm2 3.573
ASSI (
(segid " " and resid "58 " and name "HN ")
)(
(segid " " and resid "57 " and name "HA ")
)
6.000 6.000 0.000 peak 5623 weight 0.10000E+01 volume 0.24100E+00 ppm1 6.177 ppm2 4.441
ASSI (
(segid " " and resid "58 " and name "HN ")
)(
(segid " " and resid "51 " and name "HB3 ")
OR
(segid " " and resid "51 " and name "HB2 ")
OR
(segid " " and resid "51 " and name "HB1 ")
)
6.000 6.000 0.000 peak 5638 weight 0.10000E+01 volume 0.80000E-01 ppm1 6.181 ppm2 1.063
ASSI (
(segid " " and resid "58 " and name "HN ")
)(
(segid " " and resid "58 " and name "HG23")
OR
(segid " " and resid "58 " and name "HG22")
OR
(segid " " and resid "58 " and name "HG21")
)
3.300 3.300 0.000 peak 5613 weight 0.10000E+01 volume 0.18540E+01 ppm1 6.179 ppm2 -0.857
ASSI (
(segid " " and resid "58 " and name "HN ")
)(
(segid " " and resid "57 " and name "HB2 ")
)
6.000 6.000 0.000 peak 5639 weight 0.10000E+01 volume 0.14300E+00 ppm1 6.177 ppm2 3.499
ASSI (
(segid " " and resid "58 " and name "HN ")
)(
(segid " " and resid "56 " and name "HB2 ")
OR
(segid " " and resid "55 " and name "HG2 ")
)
6.000 6.000 0.000 peak 5634 weight 0.10000E+01 volume 0.99000E-01 ppm1 6.177 ppm2 2.225
ASSI (
(segid " " and resid "58 " and name "HN ")
)(
(segid " " and resid "58 " and name "HG13")
OR
(segid " " and resid "58 " and name "HG12")
OR
(segid " " and resid "58 " and name "HG11")
)
5.000 5.000 0.000 peak 5621 weight 0.10000E+01 volume 0.50800E+00 ppm1 6.177 ppm2 0.198
ASSI (
(segid " " and resid "58 " and name "HN ")
)(
(segid " " and resid "58 " and name "HB ")
)
3.300 3.300 0.000 peak 5617 weight 0.10000E+01 volume 0.22170E+01 ppm1 6.180 ppm2 1.702
ASSI (
(segid " " and resid "58 " and name "HN ")
)(
(segid " " and resid "57 " and name "HD1 ")
)
6.000 6.000 0.000 peak 5631 weight 0.10000E+01 volume 0.23000E+00 ppm1 6.177 ppm2 7.577
ASSI (
(segid " " and resid "58 " and name "HN ")
)(
(segid " " and resid "61 " and name "HB3 ")
OR
(segid " " and resid "61 " and name "HB2 ")
OR
(segid " " and resid "59 " and name "HG1 ")
)
5.000 5.000 0.000 peak 5629 weight 0.10000E+01 volume 0.30700E+00 ppm1 6.179 ppm2 1.377
ASSI (
(segid " " and resid "58 " and name "HN ")
)(
(segid " " and resid "59 " and name "HN ")
)
3.300 3.300 0.000 peak 5615 weight 0.10000E+01 volume 0.15030E+01 ppm1 6.179 ppm2 7.280
ASSI (
(segid " " and resid "59 " and name "HN ")
)(
(segid " " and resid "59 " and name "HE2 ")
OR
(segid " " and resid "59 " and name "HE1 ")
)
6.000 6.000 0.000 peak 5600 weight 0.10000E+01 volume 0.21100E+00 ppm1 7.294 ppm2 2.769
ASSI (
(segid " " and resid "59 " and name "HN ")
)(
(segid " " and resid "57 " and name "HA ")
)
6.000 6.000 0.000 peak 5606 weight 0.10000E+01 volume 0.85000E-01 ppm1 7.296 ppm2 4.443
ASSI (
(segid " " and resid "59 " and name "HN ")
)(
(segid " " and resid "59 " and name "HD1 ")
)
5.000 5.000 0.000 peak 5596 weight 0.10000E+01 volume 0.47800E+00 ppm1 7.295 ppm2 1.524
ASSI (
(segid " " and resid "59 " and name "HN ")
)(
(segid " " and resid "55 " and name "HB1 ")
)
6.000 6.000 0.000 peak 5603 weight 0.10000E+01 volume 0.18900E+00 ppm1 7.294 ppm2 1.971
ASSI (
(segid " " and resid "59 " and name "HN ")
)(
(segid " " and resid "58 " and name "HA ")
)
5.000 5.000 0.000 peak 5597 weight 0.10000E+01 volume 0.35800E+00 ppm1 7.294 ppm2 2.547
ASSI (
(segid " " and resid "59 " and name "HN ")
)(
(segid " " and resid "56 " and name "HA ")
)
5.000 5.000 0.000 peak 5595 weight 0.10000E+01 volume 0.61000E+00 ppm1 7.295 ppm2 3.588
ASSI (
(segid " " and resid "59 " and name "HN ")
)(
(segid " " and resid "59 " and name "HG2 ")
)
5.000 5.000 0.000 peak 5592 weight 0.10000E+01 volume 0.86300E+00 ppm1 7.294 ppm2 1.176
ASSI (
(segid " " and resid "59 " and name "HN ")
)(
(segid " " and resid "59 " and name "HG1 ")
)
3.300 3.300 0.000 peak 5589 weight 0.10000E+01 volume 0.21120E+01 ppm1 7.295 ppm2 1.372
ASSI (
(segid " " and resid "59 " and name "HN ")
)(
(segid " " and resid "59 " and name "HB2 ")
OR
(segid " " and resid "58 " and name "HB ")
)
2.700 2.700 0.000 peak 5587 weight 0.10000E+01 volume 0.36000E+01 ppm1 7.295 ppm2 1.717
ASSI (
(segid " " and resid "59 " and name "HN ")
)(
(segid " " and resid "58 " and name "HG23")
OR
(segid " " and resid "58 " and name "HG22")
OR
(segid " " and resid "58 " and name "HG21")
)
5.000 5.000 0.000 peak 5593 weight 0.10000E+01 volume 0.52100E+00 ppm1 7.295 ppm2 -0.857
ASSI (
(segid " " and resid "59 " and name "HN ")
)(
(segid " " and resid "58 " and name "HG13")
OR
(segid " " and resid "58 " and name "HG12")
OR
(segid " " and resid "58 " and name "HG11")
)
5.000 5.000 0.000 peak 5594 weight 0.10000E+01 volume 0.51700E+00 ppm1 7.295 ppm2 0.200
ASSI (
(segid " " and resid "59 " and name "HN ")
)(
(segid " " and resid "53 " and name "HA ")
)
6.000 6.000 0.000 peak 5601 weight 0.10000E+01 volume 0.13600E+00 ppm1 7.295 ppm2 3.919
ASSI (
(segid " " and resid "59 " and name "HN ")
)(
(segid " " and resid "60 " and name "HA ")
)
6.000 6.000 0.000 peak 5605 weight 0.10000E+01 volume 0.68000E-01 ppm1 7.295 ppm2 4.284
ASSI (
(segid " " and resid "60 " and name "HN ")
)(
(segid " " and resid "63 " and name "HB2 ")
OR
(segid " " and resid "63 " and name "HB1 ")
OR
(segid " " and resid "56 " and name "HB1 ")
)
6.000 6.000 0.000 peak 4950 weight 0.10000E+01 volume 0.10900E+00 ppm1 8.703 ppm2 2.121
ASSI (
(segid " " and resid "60 " and name "HN ")
)(
(segid " " and resid "56 " and name "HG2 ")
OR
(segid " " and resid "56 " and name "HG1 ")
)
6.000 6.000 0.000 peak 4947 weight 0.10000E+01 volume 0.17400E+00 ppm1 8.703 ppm2 2.358
ASSI (
(segid " " and resid "60 " and name "HN ")
)(
(segid " " and resid "59 " and name "HA ")
)
5.000 5.000 0.000 peak 4940 weight 0.10000E+01 volume 0.55300E+00 ppm1 8.702 ppm2 3.777
ASSI (
(segid " " and resid "60 " and name "HN ")
)(
(segid " " and resid "61 " and name "HA ")
)
6.000 6.000 0.000 peak 4954 weight 0.10000E+01 volume 0.99000E-01 ppm1 8.703 ppm2 3.983
ASSI (
(segid " " and resid "60 " and name "HN ")
)(
(segid " " and resid "59 " and name "HG2 ")
)
6.000 6.000 0.000 peak 4944 weight 0.10000E+01 volume 0.20700E+00 ppm1 8.701 ppm2 1.176
ASSI (
(segid " " and resid "60 " and name "HN ")
)(
(segid " " and resid "59 " and name "HB2 ")
OR
(segid " " and resid "59 " and name "HB1 ")
)
3.300 3.300 0.000 peak 4937 weight 0.10000E+01 volume 0.23030E+01 ppm1 8.702 ppm2 1.735
ASSI (
(segid " " and resid "60 " and name "HN ")
)(
(segid " " and resid "57 " and name "HA ")
)
5.000 5.000 0.000 peak 4939 weight 0.10000E+01 volume 0.52800E+00 ppm1 8.701 ppm2 4.441
ASSI (
(segid " " and resid "60 " and name "HN ")
)(
(segid " " and resid "58 " and name "HN ")
)
5.000 5.000 0.000 peak 4941 weight 0.10000E+01 volume 0.33200E+00 ppm1 8.703 ppm2 6.154
ASSI (
(segid " " and resid "60 " and name "HN ")
)(
(segid " " and resid "60 " and name "HB2 ")
OR
(segid " " and resid "60 " and name "HB1 ")
)
2.700 2.700 0.000 peak 4933 weight 0.10000E+01 volume 0.33400E+01 ppm1 8.702 ppm2 2.678
ASSI (
(segid " " and resid "60 " and name "HN ")
)(
(segid " " and resid "59 " and name "HD1 ")
)
6.000 6.000 0.000 peak 4951 weight 0.10000E+01 volume 0.24900E+00 ppm1 8.701 ppm2 1.510
ASSI (
(segid " " and resid "60 " and name "HN ")
)(
(segid " " and resid "58 " and name "HG13")
OR
(segid " " and resid "58 " and name "HG12")
OR
(segid " " and resid "58 " and name "HG11")
)
6.000 6.000 0.000 peak 4952 weight 0.10000E+01 volume 0.57000E-01 ppm1 8.702 ppm2 0.204
ASSI (
(segid " " and resid "60 " and name "HN ")
)(
(segid " " and resid "56 " and name "HA ")
)
6.000 6.000 0.000 peak 4943 weight 0.10000E+01 volume 0.28700E+00 ppm1 8.701 ppm2 3.588
ASSI (
(segid " " and resid "60 " and name "HN ")
)(
(segid " " and resid "62 " and name "HN ")
)
6.000 6.000 0.000 peak 4945 weight 0.10000E+01 volume 0.13500E+00 ppm1 8.701 ppm2 8.228
ASSI (
(segid " " and resid "60 " and name "HN ")
)(
(segid " " and resid "59 " and name "HN ")
)
3.300 3.300 0.000 peak 4934 weight 0.10000E+01 volume 0.15320E+01 ppm1 8.702 ppm2 7.279
ASSI (
(segid " " and resid "60 " and name "HN ")
)(
(segid " " and resid "61 " and name "HB3 ")
OR
(segid " " and resid "61 " and name "HB2 ")
OR
(segid " " and resid "59 " and name "HD2 ")
OR
(segid " " and resid "59 " and name "HG1 ")
)
5.000 5.000 0.000 peak 4938 weight 0.10000E+01 volume 0.74200E+00 ppm1 8.702 ppm2 1.382
ASSI (
(segid " " and resid "60 " and name "HN ")
)(
(segid " " and resid "61 " and name "HN ")
)
5.000 5.000 0.000 peak 4935 weight 0.10000E+01 volume 0.13050E+01 ppm1 8.702 ppm2 8.053
ASSI (
(segid " " and resid "61 " and name "HN ")
)(
(segid " " and resid "21 " and name "HG13")
OR
(segid " " and resid "21 " and name "HG12")
OR
(segid " " and resid "21 " and name "HG11")
)
5.000 5.000 0.000 peak 4737 weight 0.10000E+01 volume 0.32700E+00 ppm1 8.073 ppm2 0.769
ASSI (
(segid " " and resid "61 " and name "HN ")
)(
(segid " " and resid "62 " and name "HB2 ")
)
6.000 6.000 0.000 peak 4741 weight 0.10000E+01 volume 0.13500E+00 ppm1 8.073 ppm2 1.855
ASSI (
(segid " " and resid "61 " and name "HN ")
)(
(segid " " and resid "62 " and name "HG1 ")
)
6.000 6.000 0.000 peak 4740 weight 0.10000E+01 volume 0.17900E+00 ppm1 8.072 ppm2 2.022
ASSI (
(segid " " and resid "61 " and name "HN ")
)(
(segid " " and resid "64 " and name "HB1 ")
OR
(segid " " and resid "62 " and name "HA ")
)
6.000 6.000 0.000 peak 4739 weight 0.10000E+01 volume 0.14800E+00 ppm1 8.074 ppm2 3.333
ASSI (
(segid " " and resid "61 " and name "HN ")
)(
(segid " " and resid "61 " and name "HB3 ")
OR
(segid " " and resid "61 " and name "HB2 ")
OR
(segid " " and resid "61 " and name "HB1 ")
)
2.700 2.700 0.000 peak 4726 weight 0.10000E+01 volume 0.31780E+01 ppm1 8.074 ppm2 1.407
ASSI (
(segid " " and resid "61 " and name "HN ")
)(
(segid " " and resid "57 " and name "HA ")
)
6.000 6.000 0.000 peak 4734 weight 0.10000E+01 volume 0.22200E+00 ppm1 8.074 ppm2 4.441
ASSI (
(segid " " and resid "61 " and name "HN ")
)(
(segid " " and resid "59 " and name "HN ")
)
5.000 5.000 0.000 peak 4733 weight 0.10000E+01 volume 0.36300E+00 ppm1 8.072 ppm2 7.291
ASSI (
(segid " " and resid "61 " and name "HN ")
)(
(segid " " and resid "58 " and name "HA ")
)
5.000 5.000 0.000 peak 4731 weight 0.10000E+01 volume 0.76800E+00 ppm1 8.074 ppm2 2.543
ASSI (
(segid " " and resid "61 " and name "HN ")
)(
(segid " " and resid "60 " and name "HB2 ")
OR
(segid " " and resid "60 " and name "HB1 ")
)
3.300 3.300 0.000 peak 4727 weight 0.10000E+01 volume 0.20130E+01 ppm1 8.073 ppm2 2.679
ASSI (
(segid " " and resid "61 " and name "HN ")
)(
(segid " " and resid "58 " and name "HG13")
OR
(segid " " and resid "58 " and name "HG12")
OR
(segid " " and resid "58 " and name "HG11")
)
6.000 6.000 0.000 peak 4736 weight 0.10000E+01 volume 0.14900E+00 ppm1 8.072 ppm2 0.198
ASSI (
(segid " " and resid "61 " and name "HN ")
)(
(segid " " and resid "59 " and name "HB2 ")
OR
(segid " " and resid "59 " and name "HB1 ")
OR
(segid " " and resid "58 " and name "HB ")
)
5.000 5.000 0.000 peak 4735 weight 0.10000E+01 volume 0.31800E+00 ppm1 8.072 ppm2 1.731
ASSI (
(segid " " and resid "61 " and name "HN ")
)(
(segid " " and resid "58 " and name "HG23")
OR
(segid " " and resid "58 " and name "HG22")
OR
(segid " " and resid "58 " and name "HG21")
)
6.000 6.000 0.000 peak 4742 weight 0.10000E+01 volume 0.85000E-01 ppm1 8.074 ppm2 -0.857
ASSI (
(segid " " and resid "61 " and name "HN ")
)(
(segid " " and resid "59 " and name "HA ")
)
6.000 6.000 0.000 peak 4743 weight 0.10000E+01 volume 0.86000E-01 ppm1 8.072 ppm2 3.780
ASSI (
(segid " " and resid "61 " and name "HN ")
)(
(segid " " and resid "24 " and name "HD13")
OR
(segid " " and resid "24 " and name "HD12")
OR
(segid " " and resid "24 " and name "HD11")
)
6.000 6.000 0.000 peak 4744 weight 0.10000E+01 volume 0.83000E-01 ppm1 8.073 ppm2 0.987
ASSI (
(segid " " and resid "61 " and name "HN ")
)(
(segid " " and resid "60 " and name "HA ")
)
5.000 5.000 0.000 peak 4732 weight 0.10000E+01 volume 0.53400E+00 ppm1 8.072 ppm2 4.285
ASSI (
(segid " " and resid "61 " and name "HN ")
)(
(segid " " and resid "63 " and name "HN ")
)
6.000 6.000 0.000 peak 4738 weight 0.10000E+01 volume 0.16300E+00 ppm1 8.074 ppm2 7.687
ASSI (
(segid " " and resid "61 " and name "HN ")
)(
(segid " " and resid "58 " and name "HN ")
)
6.000 6.000 0.000 peak 4745 weight 0.10000E+01 volume 0.67000E-01 ppm1 8.073 ppm2 6.158
ASSI (
(segid " " and resid "61 " and name "HN ")
)(
(segid " " and resid "62 " and name "HN ")
)
5.000 5.000 0.000 peak 4730 weight 0.10000E+01 volume 0.13950E+01 ppm1 8.073 ppm2 8.217
ASSI (
(segid " " and resid "61 " and name "HN ")
)(
(segid " " and resid "63 " and name "HB2 ")
OR
(segid " " and resid "63 " and name "HB1 ")
)
6.000 6.000 0.000 peak 4746 weight 0.10000E+01 volume 0.92000E-01 ppm1 8.073 ppm2 2.140
ASSI (
(segid " " and resid "62 " and name "HN ")
)(
(segid " " and resid "65 " and name "HD13")
OR
(segid " " and resid "41 " and name "HD23")
OR
(segid " " and resid "41 " and name "HD22")
OR
(segid " " and resid "41 " and name "HD21")
OR
(segid " " and resid "21 " and name "HG13")
OR
(segid " " and resid "21 " and name "HG12")
)
6.000 6.000 0.000 peak 4856 weight 0.10000E+01 volume 0.21100E+00 ppm1 8.243 ppm2 0.778
ASSI (
(segid " " and resid "62 " and name "HN ")
)(
(segid " " and resid "59 " and name "HA ")
)
5.000 5.000 0.000 peak 4852 weight 0.10000E+01 volume 0.34800E+00 ppm1 8.240 ppm2 3.778
ASSI (
(segid " " and resid "62 " and name "HN ")
)(
(segid " " and resid "58 " and name "HA ")
)
6.000 6.000 0.000 peak 4855 weight 0.10000E+01 volume 0.25700E+00 ppm1 8.241 ppm2 2.526
ASSI (
(segid " " and resid "62 " and name "HN ")
)(
(segid " " and resid "62 " and name "HB1 ")
)
5.000 5.000 0.000 peak 4850 weight 0.10000E+01 volume 0.12070E+01 ppm1 8.242 ppm2 1.505
ASSI (
(segid " " and resid "62 " and name "HN ")
)(
(segid " " and resid "61 " and name "HA ")
)
5.000 5.000 0.000 peak 4853 weight 0.10000E+01 volume 0.44800E+00 ppm1 8.241 ppm2 4.000
ASSI (
(segid " " and resid "62 " and name "HN ")
)(
(segid " " and resid "58 " and name "HG13")
OR
(segid " " and resid "58 " and name "HG12")
OR
(segid " " and resid "58 " and name "HG11")
)
6.000 6.000 0.000 peak 4854 weight 0.10000E+01 volume 0.27400E+00 ppm1 8.242 ppm2 0.200
ASSI (
(segid " " and resid "62 " and name "HN ")
)(
(segid " " and resid "61 " and name "HB3 ")
OR
(segid " " and resid "61 " and name "HB2 ")
OR
(segid " " and resid "61 " and name "HB1 ")
)
5.000 5.000 0.000 peak 4845 weight 0.10000E+01 volume 0.14560E+01 ppm1 8.241 ppm2 1.410
ASSI (
(segid " " and resid "62 " and name "HN ")
)(
(segid " " and resid "62 " and name "HB2 ")
)
3.300 3.300 0.000 peak 4846 weight 0.10000E+01 volume 0.15840E+01 ppm1 8.242 ppm2 1.846
ASSI (
(segid " " and resid "62 " and name "HN ")
)(
(segid " " and resid "62 " and name "HG1 ")
)
3.300 3.300 0.000 peak 4841 weight 0.10000E+01 volume 0.18940E+01 ppm1 8.242 ppm2 2.018
ASSI (
(segid " " and resid "62 " and name "HN ")
)(
(segid " " and resid "62 " and name "HG2 ")
)
5.000 5.000 0.000 peak 4848 weight 0.10000E+01 volume 0.11770E+01 ppm1 8.241 ppm2 0.411
ASSI (
(segid " " and resid "62 " and name "HN ")
)(
(segid " " and resid "60 " and name "HB2 ")
OR
(segid " " and resid "60 " and name "HB1 ")
)
6.000 6.000 0.000 peak 4861 weight 0.10000E+01 volume 0.12300E+00 ppm1 8.243 ppm2 2.680
ASSI (
(segid " " and resid "62 " and name "HN ")
)(
(segid " " and resid "41 " and name "HD23")
OR
(segid " " and resid "41 " and name "HD22")
OR
(segid " " and resid "41 " and name "HD21")
OR
(segid " " and resid "21 " and name "HG22")
OR
(segid " " and resid "21 " and name "HG21")
)
6.000 6.000 0.000 peak 4857 weight 0.10000E+01 volume 0.26800E+00 ppm1 8.242 ppm2 0.704
ASSI (
(segid " " and resid "62 " and name "HN ")
)(
(segid " " and resid "60 " and name "HA ")
)
6.000 6.000 0.000 peak 4859 weight 0.10000E+01 volume 0.60000E-01 ppm1 8.242 ppm2 4.282
ASSI (
(segid " " and resid "62 " and name "HN ")
)(
(segid " " and resid "63 " and name "HN ")
)
5.000 5.000 0.000 peak 4844 weight 0.10000E+01 volume 0.11840E+01 ppm1 8.242 ppm2 7.681
ASSI (
(segid " " and resid "62 " and name "HN ")
)(
(segid " " and resid "62 " and name "HE3 ")
OR
(segid " " and resid "62 " and name "HE2 ")
OR
(segid " " and resid "62 " and name "HE1 ")
OR
(segid " " and resid "59 " and name "HB2 ")
)
5.000 5.000 0.000 peak 4851 weight 0.10000E+01 volume 0.70700E+00 ppm1 8.242 ppm2 1.730
ASSI (
(segid " " and resid "63 " and name "HN ")
)(
(segid " " and resid "63 " and name "HG1 ")
)
5.000 5.000 0.000 peak 4870 weight 0.10000E+01 volume 0.62400E+00 ppm1 7.702 ppm2 2.494
ASSI (
(segid " " and resid "63 " and name "HN ")
)(
(segid " " and resid "61 " and name "HB3 ")
OR
(segid " " and resid "61 " and name "HB2 ")
OR
(segid " " and resid "61 " and name "HB1 ")
)
5.000 5.000 0.000 peak 4875 weight 0.10000E+01 volume 0.39000E+00 ppm1 7.704 ppm2 1.414
ASSI (
(segid " " and resid "63 " and name "HN ")
)(
(segid " " and resid "59 " and name "HA ")
)
6.000 6.000 0.000 peak 4878 weight 0.10000E+01 volume 0.14500E+00 ppm1 7.705 ppm2 3.776
ASSI (
(segid " " and resid "63 " and name "HN ")
)(
(segid " " and resid "62 " and name "HB2 ")
)
5.000 5.000 0.000 peak 4869 weight 0.10000E+01 volume 0.11640E+01 ppm1 7.704 ppm2 1.836
ASSI (
(segid " " and resid "63 " and name "HN ")
)(
(segid " " and resid "63 " and name "HB2 ")
)
2.700 2.700 0.000 peak 4865 weight 0.10000E+01 volume 0.34630E+01 ppm1 7.705 ppm2 2.123
ASSI (
(segid " " and resid "63 " and name "HN ")
)(
(segid " " and resid "62 " and name "HE3 ")
OR
(segid " " and resid "62 " and name "HE2 ")
OR
(segid " " and resid "62 " and name "HE1 ")
)
6.000 6.000 0.000 peak 4876 weight 0.10000E+01 volume 0.26800E+00 ppm1 7.704 ppm2 1.725
ASSI (
(segid " " and resid "63 " and name "HN ")
)(
(segid " " and resid "63 " and name "HG2 ")
)
5.000 5.000 0.000 peak 4872 weight 0.10000E+01 volume 0.53000E+00 ppm1 7.704 ppm2 2.294
ASSI (
(segid " " and resid "63 " and name "HN ")
)(
(segid " " and resid "60 " and name "HA ")
)
5.000 5.000 0.000 peak 4873 weight 0.10000E+01 volume 0.54900E+00 ppm1 7.702 ppm2 4.291
ASSI (
(segid " " and resid "63 " and name "HN ")
)(
(segid " " and resid "62 " and name "HB1 ")
)
5.000 5.000 0.000 peak 4871 weight 0.10000E+01 volume 0.80200E+00 ppm1 7.704 ppm2 1.508
ASSI (
(segid " " and resid "63 " and name "HN ")
)(
(segid " " and resid "66 " and name "HB1 ")
OR
(segid " " and resid "60 " and name "HB2 ")
OR
(segid " " and resid "60 " and name "HB1 ")
)
6.000 6.000 0.000 peak 4880 weight 0.10000E+01 volume 0.20100E+00 ppm1 7.703 ppm2 2.677
ASSI (
(segid " " and resid "63 " and name "HN ")
)(
(segid " " and resid "62 " and name "HG2 ")
)
6.000 6.000 0.000 peak 4877 weight 0.10000E+01 volume 0.21700E+00 ppm1 7.702 ppm2 0.410
ASSI (
(segid " " and resid "63 " and name "HN ")
)(
(segid " " and resid "62 " and name "HA ")
)
5.000 5.000 0.000 peak 4874 weight 0.10000E+01 volume 0.56000E+00 ppm1 7.704 ppm2 3.350
ASSI (
(segid " " and resid "64 " and name "HN ")
)(
(segid " " and resid "64 " and name "HA ")
)
3.300 3.300 0.000 peak 5425 weight 0.10000E+01 volume 0.15090E+01 ppm1 8.132 ppm2 4.179
ASSI (
(segid " " and resid "65 " and name "HN ")
)(
(segid " " and resid "61 " and name "HB3 ")
OR
(segid " " and resid "61 " and name "HB2 ")
OR
(segid " " and resid "61 " and name "HB1 ")
)
6.000 6.000 0.000 peak 5163 weight 0.10000E+01 volume 0.10700E+00 ppm1 8.535 ppm2 1.410
ASSI (
(segid " " and resid "65 " and name "HN ")
)(
(segid " " and resid "65 " and name "HB2 ")
)
3.300 3.300 0.000 peak 5151 weight 0.10000E+01 volume 0.17220E+01 ppm1 8.533 ppm2 2.101
ASSI (
(segid " " and resid "65 " and name "HN ")
)(
(segid " " and resid "66 " and name "HN ")
)
5.000 5.000 0.000 peak 5153 weight 0.10000E+01 volume 0.97900E+00 ppm1 8.534 ppm2 8.903
ASSI (
(segid " " and resid "65 " and name "HN ")
)(
(segid " " and resid "64 " and name "HB1 ")
OR
(segid " " and resid "62 " and name "HA ")
)
3.300 3.300 0.000 peak 5152 weight 0.10000E+01 volume 0.15400E+01 ppm1 8.534 ppm2 3.336
ASSI (
(segid " " and resid "65 " and name "HN ")
)(
(segid " " and resid "65 " and name "HD23")
OR
(segid " " and resid "65 " and name "HD22")
OR
(segid " " and resid "65 " and name "HD21")
OR
(segid " " and resid "65 " and name "HD13")
OR
(segid " " and resid "65 " and name "HD12")
)
5.000 5.000 0.000 peak 5156 weight 0.10000E+01 volume 0.12750E+01 ppm1 8.534 ppm2 0.780
ASSI (
(segid " " and resid "65 " and name "HN ")
)(
(segid " " and resid "65 " and name "HG ")
)
3.300 3.300 0.000 peak 5149 weight 0.10000E+01 volume 0.16190E+01 ppm1 8.534 ppm2 1.867
ASSI (
(segid " " and resid "65 " and name "HN ")
)(
(segid " " and resid "65 " and name "HB1 ")
)
5.000 5.000 0.000 peak 5155 weight 0.10000E+01 volume 0.11580E+01 ppm1 8.533 ppm2 1.678
ASSI (
(segid " " and resid "65 " and name "HN ")
)(
(segid " " and resid "68 " and name "HE22")
)
5.000 5.000 0.000 peak 5159 weight 0.10000E+01 volume 0.30100E+00 ppm1 8.532 ppm2 6.869
ASSI (
(segid " " and resid "65 " and name "HN ")
)(
(segid " " and resid "64 " and name "HA ")
)
5.000 5.000 0.000 peak 5157 weight 0.10000E+01 volume 0.44900E+00 ppm1 8.534 ppm2 4.179
ASSI (
(segid " " and resid "65 " and name "HN ")
)(
(segid " " and resid "63 " and name "HN ")
)
6.000 6.000 0.000 peak 5161 weight 0.10000E+01 volume 0.99000E-01 ppm1 8.534 ppm2 7.686
ASSI (
(segid " " and resid "65 " and name "HN ")
)(
(segid " " and resid "27 " and name "HD2 ")
OR
(segid " " and resid "27 " and name "HD1 ")
)
6.000 6.000 0.000 peak 5160 weight 0.10000E+01 volume 0.25900E+00 ppm1 8.533 ppm2 6.699
ASSI (
(segid " " and resid "65 " and name "HN ")
)(
(segid " " and resid "68 " and name "HN ")
OR
(segid " " and resid "67 " and name "HN ")
)
6.000 6.000 0.000 peak 5158 weight 0.10000E+01 volume 0.18300E+00 ppm1 8.534 ppm2 7.911
ASSI (
(segid " " and resid "65 " and name "HN ")
)(
(segid " " and resid "66 " and name "HB2 ")
)
6.000 6.000 0.000 peak 5162 weight 0.10000E+01 volume 0.99000E-01 ppm1 8.533 ppm2 2.884
ASSI (
(segid " " and resid "66 " and name "HN ")
)(
(segid " " and resid "69 " and name "HB3 ")
OR
(segid " " and resid "62 " and name "HB1 ")
)
6.000 6.000 0.000 peak 5198 weight 0.10000E+01 volume 0.15300E+00 ppm1 8.924 ppm2 1.492
ASSI (
(segid " " and resid "66 " and name "HN ")
)(
(segid " " and resid "67 " and name "HB2 ")
OR
(segid " " and resid "65 " and name "HG ")
)
5.000 5.000 0.000 peak 5189 weight 0.10000E+01 volume 0.59200E+00 ppm1 8.923 ppm2 1.859
ASSI (
(segid " " and resid "66 " and name "HN ")
)(
(segid " " and resid "65 " and name "HB1 ")
)
5.000 5.000 0.000 peak 5191 weight 0.10000E+01 volume 0.57200E+00 ppm1 8.922 ppm2 1.675
ASSI (
(segid " " and resid "66 " and name "HN ")
)(
(segid " " and resid "64 " and name "HA ")
)
6.000 6.000 0.000 peak 5196 weight 0.10000E+01 volume 0.16400E+00 ppm1 8.925 ppm2 4.176
ASSI (
(segid " " and resid "66 " and name "HN ")
)(
(segid " " and resid "65 " and name "HD23")
OR
(segid " " and resid "65 " and name "HD21")
OR
(segid " " and resid "65 " and name "HD13")
OR
(segid " " and resid "65 " and name "HD12")
OR
(segid " " and resid "65 " and name "HD11")
)
5.000 5.000 0.000 peak 5194 weight 0.10000E+01 volume 0.37700E+00 ppm1 8.922 ppm2 0.782
ASSI (
(segid " " and resid "66 " and name "HN ")
)(
(segid " " and resid "66 " and name "HB2 ")
)
3.300 3.300 0.000 peak 5183 weight 0.10000E+01 volume 0.15960E+01 ppm1 8.923 ppm2 2.883
ASSI (
(segid " " and resid "66 " and name "HN ")
)(
(segid " " and resid "65 " and name "HA ")
OR
(segid " " and resid "63 " and name "HA ")
)
5.000 5.000 0.000 peak 5187 weight 0.10000E+01 volume 0.11100E+01 ppm1 8.923 ppm2 4.035
ASSI (
(segid " " and resid "66 " and name "HN ")
)(
(segid " " and resid "27 " and name "HD2 ")
OR
(segid " " and resid "27 " and name "HD1 ")
)
6.000 6.000 0.000 peak 5197 weight 0.10000E+01 volume 0.18000E+00 ppm1 8.923 ppm2 6.689
ASSI (
(segid " " and resid "66 " and name "HN ")
)(
(segid " " and resid "62 " and name "HA ")
)
5.000 5.000 0.000 peak 5193 weight 0.10000E+01 volume 0.36900E+00 ppm1 8.923 ppm2 3.343
ASSI (
(segid " " and resid "66 " and name "HN ")
)(
(segid " " and resid "65 " and name "HB2 ")
)
5.000 5.000 0.000 peak 5188 weight 0.10000E+01 volume 0.95700E+00 ppm1 8.923 ppm2 2.109
ASSI (
(segid " " and resid "66 " and name "HN ")
)(
(segid " " and resid "66 " and name "HB1 ")
)
5.000 5.000 0.000 peak 5186 weight 0.10000E+01 volume 0.13160E+01 ppm1 8.923 ppm2 2.670
ASSI (
(segid " " and resid "66 " and name "HN ")
)(
(segid " " and resid "27 " and name "HE2 ")
OR
(segid " " and resid "27 " and name "HE1 ")
)
5.000 5.000 0.000 peak 5190 weight 0.10000E+01 volume 0.51200E+00 ppm1 8.922 ppm2 6.809
ASSI (
(segid " " and resid "66 " and name "HN ")
)(
(segid " " and resid "67 " and name "HN ")
)
3.300 3.300 0.000 peak 5182 weight 0.10000E+01 volume 0.17490E+01 ppm1 8.923 ppm2 7.920
ASSI (
(segid " " and resid "68 " and name "HN ")
)(
(segid " " and resid "66 " and name "HA ")
)
6.000 6.000 0.000 peak 5088 weight 0.10000E+01 volume 0.13900E+00 ppm1 7.908 ppm2 4.515
ASSI (
(segid " " and resid "68 " and name "HN ")
)(
(segid " " and resid "68 " and name "HB2 ")
)
3.300 3.300 0.000 peak 5082 weight 0.10000E+01 volume 0.22090E+01 ppm1 7.908 ppm2 2.047
ASSI (
(segid " " and resid "68 " and name "HN ")
)(
(segid " " and resid "68 " and name "HG2 ")
OR
(segid " " and resid "68 " and name "HG1 ")
)
5.000 5.000 0.000 peak 5084 weight 0.10000E+01 volume 0.13350E+01 ppm1 7.908 ppm2 2.282
ASSI (
(segid " " and resid "68 " and name "HN ")
)(
(segid " " and resid "70 " and name "HB2 ")
OR
(segid " " and resid "70 " and name "HB1 ")
OR
(segid " " and resid "69 " and name "HB3 ")
OR
(segid " " and resid "69 " and name "HB2 ")
OR
(segid " " and resid "69 " and name "HB1 ")
)
6.000 6.000 0.000 peak 5086 weight 0.10000E+01 volume 0.23500E+00 ppm1 7.907 ppm2 1.480
ASSI (
(segid " " and resid "68 " and name "HN ")
)(
(segid " " and resid "67 " and name "HB2 ")
OR
(segid " " and resid "67 " and name "HB1 ")
)
5.000 5.000 0.000 peak 5083 weight 0.10000E+01 volume 0.13310E+01 ppm1 7.908 ppm2 1.854
ASSI (
(segid " " and resid "68 " and name "HN ")
)(
(segid " " and resid "67 " and name "HG2 ")
OR
(segid " " and resid "65 " and name "HB1 ")
)
6.000 6.000 0.000 peak 5087 weight 0.10000E+01 volume 0.20400E+00 ppm1 7.908 ppm2 1.645
ASSI (
(segid " " and resid "68 " and name "HN ")
)(
(segid " " and resid "66 " and name "HN ")
)
6.000 6.000 0.000 peak 5085 weight 0.10000E+01 volume 0.14400E+00 ppm1 7.907 ppm2 8.911
ASSI (
(segid " " and resid "68 " and name "HN ")
)(
(segid " " and resid "66 " and name "HB2 ")
)
6.000 6.000 0.000 peak 5092 weight 0.10000E+01 volume 0.72000E-01 ppm1 7.908 ppm2 2.881
ASSI (
(segid " " and resid "68 " and name "HN ")
)(
(segid " " and resid "67 " and name "HD2 ")
OR
(segid " " and resid "67 " and name "HD1 ")
)
6.000 6.000 0.000 peak 5091 weight 0.10000E+01 volume 0.91000E-01 ppm1 7.908 ppm2 3.140
ASSI (
(segid " " and resid "68 " and name "HN ")
)(
(segid " " and resid "65 " and name "HD23")
OR
(segid " " and resid "65 " and name "HD22")
OR
(segid " " and resid "65 " and name "HD21")
)
6.000 6.000 0.000 peak 5089 weight 0.10000E+01 volume 0.15200E+00 ppm1 7.906 ppm2 0.749
ASSI (
(segid " " and resid "68 " and name "HE21")
)(
(segid " " and resid "64 " and name "HN ")
)
6.000 6.000 0.000 peak 8755 weight 0.10000E+01 volume 0.14600E+00 ppm1 7.388 ppm2 8.093
ASSI (
(segid " " and resid "68 " and name "HE21")
)(
(segid " " and resid "65 " and name "HD23")
OR
(segid " " and resid "65 " and name "HD22")
OR
(segid " " and resid "65 " and name "HD21")
)
6.000 6.000 0.000 peak 8751 weight 0.10000E+01 volume 0.16100E+00 ppm1 7.386 ppm2 0.748
ASSI (
(segid " " and resid "68 " and name "HE21")
)(
(segid " " and resid "68 " and name "HB2 ")
OR
(segid " " and resid "68 " and name "HB1 ")
)
6.000 6.000 0.000 peak 8757 weight 0.10000E+01 volume 0.92000E-01 ppm1 7.387 ppm2 2.074
ASSI (
(segid " " and resid "68 " and name "HE21")
)(
(segid " " and resid "68 " and name "HE22")
)
2.700 2.700 0.000 peak 8736 weight 0.10000E+01 volume 0.99130E+01 ppm1 7.386 ppm2 6.887
ASSI (
(segid " " and resid "68 " and name "HE21")
)(
(segid " " and resid "68 " and name "HG2 ")
OR
(segid " " and resid "68 " and name "HG1 ")
)
5.000 5.000 0.000 peak 8743 weight 0.10000E+01 volume 0.37800E+00 ppm1 7.388 ppm2 2.273
ASSI (
(segid " " and resid "68 " and name "HE21")
)(
(segid " " and resid "65 " and name "HA ")
)
6.000 6.000 0.000 peak 8756 weight 0.10000E+01 volume 0.89000E-01 ppm1 7.387 ppm2 4.047
ASSI (
(segid " " and resid "68 " and name "HE22")
)(
(segid " " and resid "64 " and name "HN ")
)
6.000 6.000 0.000 peak 8779 weight 0.10000E+01 volume 0.69000E-01 ppm1 6.905 ppm2 8.095
ASSI (
(segid " " and resid "68 " and name "HE22")
)(
(segid " " and resid "68 " and name "HG2 ")
OR
(segid " " and resid "68 " and name "HG1 ")
)
6.000 6.000 0.000 peak 8775 weight 0.10000E+01 volume 0.16200E+00 ppm1 6.901 ppm2 2.277
ASSI (
(segid " " and resid "68 " and name "HE22")
)(
(segid " " and resid "65 " and name "HD23")
OR
(segid " " and resid "65 " and name "HD22")
OR
(segid " " and resid "65 " and name "HD21")
)
6.000 6.000 0.000 peak 8772 weight 0.10000E+01 volume 0.23100E+00 ppm1 6.901 ppm2 0.745
ASSI (
(segid " " and resid "68 " and name "HE22")
)(
(segid " " and resid "65 " and name "HA ")
)
6.000 6.000 0.000 peak 8778 weight 0.10000E+01 volume 0.43000E-01 ppm1 6.906 ppm2 4.044
ASSI (
(segid " " and resid "69 " and name "HN ")
)(
(segid " " and resid "65 " and name "HD23")
OR
(segid " " and resid "65 " and name "HD22")
OR
(segid " " and resid "65 " and name "HD21")
)
6.000 6.000 0.000 peak 5523 weight 0.10000E+01 volume 0.63000E-01 ppm1 7.939 ppm2 0.750
ASSI (
(segid " " and resid "69 " and name "HN ")
)(
(segid " " and resid "68 " and name "HA ")
OR
(segid " " and resid "65 " and name "HA ")
)
5.000 5.000 0.000 peak 5516 weight 0.10000E+01 volume 0.12730E+01 ppm1 7.936 ppm2 4.065
ASSI (
(segid " " and resid "69 " and name "HN ")
)(
(segid " " and resid "69 " and name "HB3 ")
OR
(segid " " and resid "69 " and name "HB2 ")
OR
(segid " " and resid "69 " and name "HB1 ")
)
2.700 2.700 0.000 peak 5514 weight 0.10000E+01 volume 0.44390E+01 ppm1 7.937 ppm2 1.506
ASSI (
(segid " " and resid "69 " and name "HN ")
)(
(segid " " and resid "67 " and name "HB2 ")
OR
(segid " " and resid "67 " and name "HB1 ")
OR
(segid " " and resid "65 " and name "HG ")
)
6.000 6.000 0.000 peak 5306 weight 0.10000E+01 volume 0.18400E+00 ppm1 7.937 ppm2 1.840
ASSI (
(segid " " and resid "69 " and name "HN ")
)(
(segid " " and resid "68 " and name "HB1 ")
)
5.000 5.000 0.000 peak 5517 weight 0.10000E+01 volume 0.10490E+01 ppm1 7.936 ppm2 2.085
ASSI (
(segid " " and resid "69 " and name "HN ")
)(
(segid " " and resid "66 " and name "HA ")
)
5.000 5.000 0.000 peak 5518 weight 0.10000E+01 volume 0.39400E+00 ppm1 7.936 ppm2 4.518
ASSI (
(segid " " and resid "69 " and name "HN ")
)(
(segid " " and resid "65 " and name "HB1 ")
)
6.000 6.000 0.000 peak 5521 weight 0.10000E+01 volume 0.20000E+00 ppm1 7.936 ppm2 1.669
ASSI (
(segid " " and resid "69 " and name "HN ")
)(
(segid " " and resid "68 " and name "HG2 ")
OR
(segid " " and resid "68 " and name "HG1 ")
)
5.000 5.000 0.000 peak 5519 weight 0.10000E+01 volume 0.35200E+00 ppm1 7.935 ppm2 2.277
ASSI (
(segid " " and resid "69 " and name "HN ")
)(
(segid " " and resid "66 " and name "HN ")
)
6.000 6.000 0.000 peak 5522 weight 0.10000E+01 volume 0.92000E-01 ppm1 7.939 ppm2 8.894
ASSI (
(segid " " and resid "70 " and name "HN ")
)(
(segid " " and resid "72 " and name "HB1 ")
OR
(segid " " and resid "65 " and name "HB1 ")
)
6.000 6.000 0.000 peak 5487 weight 0.10000E+01 volume 0.18200E+00 ppm1 7.868 ppm2 1.692
ASSI (
(segid " " and resid "70 " and name "HN ")
)(
(segid " " and resid "74 " and name "HA ")
)
6.000 6.000 0.000 peak 5488 weight 0.10000E+01 volume 0.23100E+00 ppm1 7.868 ppm2 4.370
ASSI (
(segid " " and resid "70 " and name "HN ")
)(
(segid " " and resid "70 " and name "HB3 ")
OR
(segid " " and resid "70 " and name "HB2 ")
OR
(segid " " and resid "70 " and name "HB1 ")
)
2.700 2.700 0.000 peak 5477 weight 0.10000E+01 volume 0.45740E+01 ppm1 7.866 ppm2 1.416
ASSI (
(segid " " and resid "70 " and name "HN ")
)(
(segid " " and resid "69 " and name "HB3 ")
OR
(segid " " and resid "69 " and name "HB2 ")
OR
(segid " " and resid "69 " and name "HB1 ")
)
3.300 3.300 0.000 peak 5480 weight 0.10000E+01 volume 0.23710E+01 ppm1 7.863 ppm2 1.503
ASSI (
(segid " " and resid "70 " and name "HN ")
)(
(segid " " and resid "68 " and name "HA ")
OR
(segid " " and resid "67 " and name "HA ")
)
5.000 5.000 0.000 peak 5483 weight 0.10000E+01 volume 0.68600E+00 ppm1 7.866 ppm2 4.078
ASSI (
(segid " " and resid "70 " and name "HN ")
)(
(segid " " and resid "67 " and name "HG1 ")
OR
(segid " " and resid "67 " and name "HB2 ")
OR
(segid " " and resid "67 " and name "HB1 ")
)
6.000 6.000 0.000 peak 5486 weight 0.10000E+01 volume 0.11400E+00 ppm1 7.863 ppm2 1.847
ASSI (
(segid " " and resid "70 " and name "HN ")
)(
(segid " " and resid "66 " and name "HA ")
)
6.000 6.000 0.000 peak 5484 weight 0.10000E+01 volume 0.14200E+00 ppm1 7.867 ppm2 4.517
ASSI (
(segid " " and resid "71 " and name "HN ")
)(
(segid " " and resid "72 " and name "HG ")
OR
(segid " " and resid "72 " and name "HB1 ")
)
6.000 6.000 0.000 peak 5495 weight 0.10000E+01 volume 0.19700E+00 ppm1 7.783 ppm2 1.720
ASSI (
(segid " " and resid "71 " and name "HN ")
)(
(segid " " and resid "71 " and name "HB3 ")
OR
(segid " " and resid "71 " and name "HB2 ")
OR
(segid " " and resid "71 " and name "HB1 ")
OR
(segid " " and resid "70 " and name "HB3 ")
)
2.700 2.700 0.000 peak 5490 weight 0.10000E+01 volume 0.52060E+01 ppm1 7.781 ppm2 1.411
ASSI (
(segid " " and resid "71 " and name "HN ")
)(
(segid " " and resid "68 " and name "HB2 ")
)
6.000 6.000 0.000 peak 5500 weight 0.10000E+01 volume 0.63000E-01 ppm1 7.781 ppm2 2.046
ASSI (
(segid " " and resid "71 " and name "HN ")
)(
(segid " " and resid "68 " and name "HA ")
)
5.000 5.000 0.000 peak 5493 weight 0.10000E+01 volume 0.49100E+00 ppm1 7.783 ppm2 4.066
ASSI (
(segid " " and resid "71 " and name "HN ")
)(
(segid " " and resid "69 " and name "HB3 ")
OR
(segid " " and resid "69 " and name "HB2 ")
OR
(segid " " and resid "69 " and name "HB1 ")
)
6.000 6.000 0.000 peak 5494 weight 0.10000E+01 volume 0.29100E+00 ppm1 7.780 ppm2 1.551
ASSI (
(segid " " and resid "71 " and name "HN ")
)(
(segid " " and resid "74 " and name "HA ")
OR
(segid " " and resid "72 " and name "HA ")
)
6.000 6.000 0.000 peak 5498 weight 0.10000E+01 volume 0.66000E-01 ppm1 7.781 ppm2 4.340
ASSI (
(segid " " and resid "72 " and name "HN ")
)(
(segid " " and resid "72 " and name "HB2 ")
)
5.000 5.000 0.000 peak 5097 weight 0.10000E+01 volume 0.10350E+01 ppm1 7.837 ppm2 1.597
ASSI (
(segid " " and resid "72 " and name "HN ")
)(
(segid " " and resid "71 " and name "HB3 ")
OR
(segid " " and resid "71 " and name "HB2 ")
OR
(segid " " and resid "71 " and name "HB1 ")
)
5.000 5.000 0.000 peak 5095 weight 0.10000E+01 volume 0.12700E+01 ppm1 7.837 ppm2 1.411
ASSI (
(segid " " and resid "72 " and name "HN ")
)(
(segid " " and resid "71 " and name "HA ")
)
3.300 3.300 0.000 peak 5094 weight 0.10000E+01 volume 0.16470E+01 ppm1 7.836 ppm2 4.202
ASSI (
(segid " " and resid "72 " and name "HN ")
)(
(segid " " and resid "72 " and name "HB1 ")
)
3.300 3.300 0.000 peak 5093 weight 0.10000E+01 volume 0.29150E+01 ppm1 7.837 ppm2 1.723
ASSI (
(segid " " and resid "72 " and name "HN ")
)(
(segid " " and resid "72 " and name "HD21")
OR
(segid " " and resid "72 " and name "HD13")
OR
(segid " " and resid "72 " and name "HD12")
OR
(segid " " and resid "72 " and name "HD11")
)
5.000 5.000 0.000 peak 5099 weight 0.10000E+01 volume 0.43000E+00 ppm1 7.837 ppm2 0.888
ASSI (
(segid " " and resid "73 " and name "HN ")
)(
(segid " " and resid "73 " and name "HG23")
OR
(segid " " and resid "73 " and name "HG22")
OR
(segid " " and resid "73 " and name "HG21")
)
5.000 5.000 0.000 peak 5410 weight 0.10000E+01 volume 0.65100E+00 ppm1 7.867 ppm2 1.175
ASSI (
(segid " " and resid "73 " and name "HN ")
)(
(segid " " and resid "72 " and name "HB2 ")
)
5.000 5.000 0.000 peak 5414 weight 0.10000E+01 volume 0.42300E+00 ppm1 7.867 ppm2 1.596
ASSI (
(segid " " and resid "73 " and name "HN ")
)(
(segid " " and resid "72 " and name "HD23")
OR
(segid " " and resid "72 " and name "HD22")
OR
(segid " " and resid "72 " and name "HD21")
)
6.000 6.000 0.000 peak 5420 weight 0.10000E+01 volume 0.14800E+00 ppm1 7.867 ppm2 0.862
ASSI (
(segid " " and resid "73 " and name "HN ")
)(
(segid " " and resid "73 " and name "HB ")
OR
(segid " " and resid "70 " and name "HA ")
)
3.300 3.300 0.000 peak 5408 weight 0.10000E+01 volume 0.16230E+01 ppm1 7.868 ppm2 4.212
ASSI (
(segid " " and resid "73 " and name "HN ")
)(
(segid " " and resid "74 " and name "HN ")
)
5.000 5.000 0.000 peak 5407 weight 0.10000E+01 volume 0.11060E+01 ppm1 7.867 ppm2 8.152
ASSI (
(segid " " and resid "73 " and name "HN ")
)(
(segid " " and resid "72 " and name "HB1 ")
)
5.000 5.000 0.000 peak 5411 weight 0.10000E+01 volume 0.49800E+00 ppm1 7.868 ppm2 1.727
ASSI (
(segid " " and resid "73 " and name "HN ")
)(
(segid " " and resid "71 " and name "HB3 ")
OR
(segid " " and resid "71 " and name "HB2 ")
OR
(segid " " and resid "71 " and name "HB1 ")
OR
(segid " " and resid "70 " and name "HB3 ")
)
6.000 6.000 0.000 peak 5416 weight 0.10000E+01 volume 0.26600E+00 ppm1 7.869 ppm2 1.412
ASSI (
(segid " " and resid "74 " and name "HN ")
)(
(segid " " and resid "73 " and name "HG23")
OR
(segid " " and resid "73 " and name "HG22")
OR
(segid " " and resid "73 " and name "HG21")
)
6.000 6.000 0.000 peak 5569 weight 0.10000E+01 volume 0.17700E+00 ppm1 8.163 ppm2 1.174
ASSI (
(segid " " and resid "74 " and name "HN ")
)(
(segid " " and resid "74 " and name "HB2 ")
)
5.000 5.000 0.000 peak 5564 weight 0.10000E+01 volume 0.97300E+00 ppm1 8.163 ppm2 1.767
ASSI (
(segid " " and resid "74 " and name "HN ")
)(
(segid " " and resid "74 " and name "HG2 ")
OR
(segid " " and resid "74 " and name "HG1 ")
)
5.000 5.000 0.000 peak 5566 weight 0.10000E+01 volume 0.51300E+00 ppm1 8.163 ppm2 1.586
ASSI (
(segid " " and resid "75 " and name "HN ")
)(
(segid " " and resid "74 " and name "HG2 ")
OR
(segid " " and resid "74 " and name "HG1 ")
)
6.000 6.000 0.000 peak 5144 weight 0.10000E+01 volume 0.85000E-01 ppm1 8.439 ppm2 1.577
ASSI (
(segid " " and resid "75 " and name "HN ")
)(
(segid " " and resid "75 " and name "HB1 ")
)
6.000 6.000 0.000 peak 5146 weight 0.10000E+01 volume 0.10500E+00 ppm1 8.441 ppm2 2.811
ASSI (
(segid " " and resid "75 " and name "HN ")
)(
(segid " " and resid "75 " and name "HB2 ")
)
5.000 5.000 0.000 peak 5139 weight 0.10000E+01 volume 0.30100E+00 ppm1 8.441 ppm2 2.676
ASSI (
(segid " " and resid "75 " and name "HN ")
)(
(segid " " and resid "74 " and name "HA ")
)
5.000 5.000 0.000 peak 5136 weight 0.10000E+01 volume 0.10870E+01 ppm1 8.440 ppm2 4.316
ASSI (
(segid " " and resid "75 " and name "HN ")
)(
(segid " " and resid "74 " and name "HN ")
)
5.000 5.000 0.000 peak 5140 weight 0.10000E+01 volume 0.32700E+00 ppm1 8.443 ppm2 8.131
ASSI (
(segid " " and resid "75 " and name "HN ")
)(
(segid " " and resid "74 " and name "HB2 ")
OR
(segid " " and resid "74 " and name "HB1 ")
)
6.000 6.000 0.000 peak 5143 weight 0.10000E+01 volume 0.15500E+00 ppm1 8.443 ppm2 1.813
ASSI (
(segid " " and resid "75 " and name "HN ")
)(
(segid " " and resid "76 " and name "HN ")
)
6.000 6.000 0.000 peak 5141 weight 0.10000E+01 volume 0.22000E+00 ppm1 8.441 ppm2 7.937
ASSI (
(segid " " and resid "75 " and name "HD21")
)(
(segid " " and resid "75 " and name "HD22")
)
2.700 2.700 0.000 peak 8831 weight 0.10000E+01 volume 0.17818E+02 ppm1 7.595 ppm2 6.858
ASSI (
(segid " " and resid "76 " and name "HN ")
)(
(segid " " and resid "75 " and name "HA ")
)
6.000 6.000 0.000 peak 4843 weight 0.10000E+01 volume 0.19200E+00 ppm1 7.942 ppm2 4.723
ASSI (
(segid " " and resid "76 " and name "HN ")
)(
(segid " " and resid "74 " and name "HA ")
)
6.000 6.000 0.000 peak 4849 weight 0.10000E+01 volume 0.49000E-01 ppm1 7.940 ppm2 4.304
ASSI (
(segid " " and resid "19 " and name "HN ")
)(
(segid " " and resid "57 " and name "HE3 ")
)
5.000 5.000 0.000 peak 5643 weight 0.10000E+01 volume 0.44900E+00 ppm1 5.329 ppm2 7.313
ASSI (
(segid " " and resid "19 " and name "HN ")
)(
(segid " " and resid "57 " and name "HZ3 ")
)
5.000 5.000 0.000 peak 5644 weight 0.10000E+01 volume 0.74300E+00 ppm1 5.327 ppm2 6.648
ASSI (
(segid " " and resid "19 " and name "HN ")
)(
(segid " " and resid "18 " and name "HG2 ")
)
5.000 5.000 0.000 peak 5645 weight 0.10000E+01 volume 0.55600E+00 ppm1 5.328 ppm2 0.195
ASSI (
(segid " " and resid "19 " and name "HN ")
)(
(segid " " and resid "18 " and name "HG1 ")
OR
(segid " " and resid "18 " and name "HB2 ")
)
5.000 5.000 0.000 peak 5642 weight 0.10000E+01 volume 0.83900E+00 ppm1 5.327 ppm2 0.390
ASSI (
(segid " " and resid "19 " and name "HN ")
)(
(segid " " and resid "19 " and name "HG23")
OR
(segid " " and resid "19 " and name "HG21")
OR
(segid " " and resid "18 " and name "HB1 ")
)
5.000 5.000 0.000 peak 5641 weight 0.10000E+01 volume 0.11890E+01 ppm1 5.328 ppm2 0.772
ASSI (
(segid " " and resid "19 " and name "HN ")
)(
(segid " " and resid "18 " and name "HA ")
)
2.700 2.700 0.000 peak 5635 weight 0.10000E+01 volume 0.31110E+01 ppm1 5.326 ppm2 0.650
ASSI (
(segid " " and resid "19 " and name "HN ")
)(
(segid " " and resid "19 " and name "HB ")
)
5.000 5.000 0.000 peak 5640 weight 0.10000E+01 volume 0.11870E+01 ppm1 5.325 ppm2 1.296
ASSI (
(segid " " and resid "19 " and name "HN ")
)(
(segid " " and resid "19 " and name "HA ")
)
5.000 5.000 0.000 peak 5647 weight 0.10000E+01 volume 0.41200E+00 ppm1 5.327 ppm2 4.129
ASSI (
(segid " " and resid "19 " and name "HN ")
)(
(segid " " and resid "19 " and name "HG11")
)
5.000 5.000 0.000 peak 5646 weight 0.10000E+01 volume 0.51300E+00 ppm1 5.326 ppm2 1.436
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