NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
|
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639072 |
6qbz   |
27085 | cing | 1-original | 2 | XPLOR/CNS | distance | NOE | simple |
# NOES assign ( resid 77 and name H ) ( resid 77 and name HA3 ) 2.8 1.0 1.4 volume=7189658.000 peak=1 ppm1=8.499 ppm2=3.642 assign ( resid 77 and name H ) ( resid 76 and name HB# ) 3.3 1.6 1.7 volume=2323586.938 peak=2 ppm1=8.498 ppm2=1.433 assign ( resid 77 and name H ) ( resid 76 and name H ) 3.4 1.7 1.7 volume=1936285.125 peak=3 ppm1=8.500 ppm2=7.604 assign ( resid 2 and name H ) ( resid 1 and name HA ) 3.1 1.4 1.5 volume=3790123.938 peak=4 ppm1=8.798 ppm2=4.237 assign ( resid 2 and name H ) ( resid 2 and name HB ) 3.3 1.6 1.6 volume=2463241.312 peak=5 ppm1=8.798 ppm2=1.499 assign ( resid 2 and name H ) ( resid 1 and name HB3 ) 4.0 2.0 2.0 volume=738629.625 peak=6 ppm1=8.797 ppm2=2.184 assign ( resid 3 and name H ) ( resid 3 and name HA ) 3.3 1.6 1.6 volume=2459023.625 peak=7 ppm1=8.138 ppm2=4.516 assign ( resid 3 and name H ) ( resid 2 and name HA ) 2.8 1.1 1.4 volume=6567884.750 peak=8 ppm1=8.129 ppm2=4.325 assign ( resid 3 and name H ) ( resid 3 and name HB2 ) 3.5 1.7 1.7 volume=1785779.562 peak=9 ppm1=8.131 ppm2=1.676 assign ( resid 3 and name H ) ( resid 3 and name HB3 ) 3.6 1.8 1.8 volume=1577200.625 peak=10 ppm1=8.131 ppm2=1.746 assign ( resid 3 and name H ) ( resid 3 and name HG2 ) 3.6 1.8 1.8 volume=1450491.688 peak=11 ppm1=8.128 ppm2=1.527 assign ( resid 3 and name H ) ( resid 2 and name HD1# ) 4.2 2.1 1.8 volume=544127.188 peak=12 ppm1=8.133 ppm2=0.691 assign ( resid 4 and name H ) ( resid 4 and name HD# ) 3.3 1.6 1.6 volume=2538450.562 peak=13 ppm1=8.905 ppm2=7.064 assign ( resid 4 and name H ) ( resid 4 and name HA ) 3.9 1.9 1.9 volume=960489.250 peak=14 ppm1=8.911 ppm2=4.937 assign ( resid 4 and name H ) ( resid 3 and name HA ) 2.7 1.0 1.4 volume=7962677.812 peak=15 ppm1=8.909 ppm2=4.544 assign ( resid 4 and name H ) ( resid 4 and name HB3 ) 3.2 1.4 1.6 volume=3176495.312 peak=16 ppm1=8.908 ppm2=3.052 assign ( resid 4 and name H ) ( resid 4 and name HB2 ) 3.8 1.9 1.9 volume=977026.250 peak=17 ppm1=8.907 ppm2=2.567 assign ( resid 4 and name H ) ( resid 3 and name HB3 ) 3.7 1.8 1.8 volume=1275811.688 peak=18 ppm1=8.913 ppm2=1.752 assign ( resid 4 and name H ) ( resid 3 and name HB2 ) 3.7 1.8 1.8 volume=1247085.938 peak=19 ppm1=8.910 ppm2=1.667 assign ( resid 5 and name H ) ( resid 4 and name HA ) 2.8 1.1 1.4 volume=7012509.062 peak=20 ppm1=8.785 ppm2=4.939 assign ( resid 5 and name H ) ( resid 5 and name HA ) 3.8 1.9 1.9 volume=1084107.375 peak=21 ppm1=8.785 ppm2=4.574 assign ( resid 5 and name H ) ( resid 4 and name HB2 ) 4.6 2.3 1.4 volume=339183.375 peak=22 ppm1=8.781 ppm2=2.561 assign ( resid 5 and name H ) ( resid 5 and name HB2 ) 3.5 1.7 1.7 volume=1792812.062 peak=23 ppm1=8.789 ppm2=1.702 assign ( resid 5 and name H ) ( resid 5 and name HB3 ) 3.8 1.9 1.9 volume=1105240.625 peak=24 ppm1=8.787 ppm2=1.960 assign ( resid 6 and name H ) ( resid 5 and name HA ) 2.7 1.0 1.3 volume=8574109.875 peak=25 ppm1=8.604 ppm2=4.577 assign ( resid 6 and name H ) ( resid 6 and name HB ) 3.1 1.4 1.5 volume=3738940.812 peak=26 ppm1=8.604 ppm2=1.725 assign ( resid 6 and name H ) ( resid 5 and name HB3 ) 4.2 2.1 1.8 volume=570758.125 peak=27 ppm1=8.608 ppm2=1.957 assign ( resid 6 and name H ) ( resid 6 and name HD1# ) 3.6 1.8 1.8 volume=1431164.500 peak=28 ppm1=8.603 ppm2=0.819 assign ( resid 6 and name H ) ( resid 6 and name HG2# ) 4.0 2.0 2.0 volume=797343.750 peak=29 ppm1=8.602 ppm2=0.738 assign ( resid 7 and name H ) ( resid 6 and name HA ) 2.7 1.0 1.3 volume=8390497.438 peak=30 ppm1=9.139 ppm2=4.915 assign ( resid 7 and name H ) ( resid 7 and name HB2 ) 3.6 1.8 1.8 volume=1380683.375 peak=31 ppm1=9.144 ppm2=3.063 assign ( resid 7 and name H ) ( resid 7 and name HB3 ) 4.0 2.0 2.0 volume=810940.688 peak=32 ppm1=9.144 ppm2=3.236 assign ( resid 7 and name H ) ( resid 42 and name HB ) 4.2 2.1 1.8 volume=594383.625 peak=33 ppm1=9.139 ppm2=2.241 assign ( resid 7 and name H ) ( resid 6 and name HG2# ) 3.3 1.5 1.6 volume=2609106.938 peak=34 ppm1=9.140 ppm2=0.714 assign ( resid 8 and name H ) ( resid 8 and name HA2 ) 3.9 2.0 2.0 volume=901137.000 peak=35 ppm1=8.681 ppm2=3.759 assign ( resid 8 and name H ) ( resid 8 and name HA3 ) 2.8 1.0 1.4 volume=7183264.188 peak=36 ppm1=8.681 ppm2=4.703 assign ( resid 8 and name H ) ( resid 7 and name HA ) 3.2 1.5 1.6 volume=2904964.438 peak=37 ppm1=8.681 ppm2=4.978 assign ( resid 9 and name H ) ( resid 9 and name HA ) 2.7 1.0 1.3 volume=8256418.812 peak=38 ppm1=8.670 ppm2=4.698 assign ( resid 9 and name H ) ( resid 8 and name HA2 ) 3.8 1.9 1.9 volume=1108218.812 peak=39 ppm1=8.671 ppm2=3.760 assign ( resid 9 and name H ) ( resid 9 and name HB3 ) 3.9 1.9 1.9 volume=969919.000 peak=40 ppm1=8.676 ppm2=2.556 assign ( resid 10 and name H ) ( resid 9 and name HA ) 2.7 1.0 1.4 volume=8041380.875 peak=41 ppm1=8.429 ppm2=4.699 assign ( resid 10 and name H ) ( resid 10 and name HA ) 3.9 2.0 2.0 volume=854048.625 peak=42 ppm1=8.436 ppm2=4.397 assign ( resid 11 and name H ) ( resid 11 and name HA ) 3.8 1.9 1.9 volume=986781.750 peak=43 ppm1=7.576 ppm2=4.401 assign ( resid 12 and name H ) ( resid 11 and name H ) 4.6 2.3 1.4 volume=349907.750 peak=44 ppm1=8.171 ppm2=7.575 assign ( resid 12 and name H ) ( resid 12 and name HB ) 3.8 1.9 1.9 volume=1119659.312 peak=45 ppm1=8.171 ppm2=3.968 assign ( resid 12 and name H ) ( resid 12 and name HA ) 4.0 2.0 2.0 volume=725033.000 peak=46 ppm1=8.169 ppm2=4.173 assign ( resid 12 and name H ) ( resid 11 and name HA ) 3.4 1.7 1.7 volume=1895862.688 peak=47 ppm1=8.167 ppm2=4.412 assign ( resid 13 and name H ) ( resid 12 and name HA ) 3.7 1.8 1.8 volume=1264371.000 peak=48 ppm1=8.535 ppm2=4.186 assign ( resid 13 and name H ) ( resid 13 and name HA ) 4.4 2.2 1.6 volume=418901.438 peak=49 ppm1=8.535 ppm2=3.991 assign ( resid 13 and name H ) ( resid 13 and name HB ) 4.0 2.0 2.0 volume=830076.750 peak=50 ppm1=8.536 ppm2=2.113 assign ( resid 14 and name H ) ( resid 13 and name HA ) 2.9 1.2 1.5 volume=5255241.250 peak=51 ppm1=7.001 ppm2=3.978 assign ( resid 14 and name H ) ( resid 14 and name HA ) 4.0 2.0 2.0 volume=814425.062 peak=52 ppm1=7.002 ppm2=4.421 assign ( resid 14 and name H ) ( resid 17 and name HB ) 3.4 1.7 1.7 volume=2024654.812 peak=53 ppm1=7.002 ppm2=1.815 assign ( resid 14 and name H ) ( resid 13 and name HG13 ) 3.1 1.4 1.6 volume=3421784.812 peak=54 ppm1=7.001 ppm2=1.287 assign ( resid 14 and name H ) ( resid 13 and name HG2# ) 3.3 1.5 1.6 volume=2683289.250 peak=55 ppm1=7.001 ppm2=0.759 assign ( resid 14 and name H ) ( resid 17 and name HD1# ) 3.4 1.6 1.7 volume=2200019.750 peak=56 ppm1=7.002 ppm2=0.651 assign ( resid 15 and name H ) ( resid 15 and name HB3 ) 3.9 1.9 1.9 volume=945979.938 peak=57 ppm1=8.813 ppm2=2.761 assign ( resid 15 and name H ) ( resid 15 and name HB2 ) 4.6 2.3 1.4 volume=334409.438 peak=58 ppm1=8.814 ppm2=3.146 assign ( resid 15 and name H ) ( resid 14 and name HG2# ) 3.9 2.0 2.0 volume=858356.438 peak=59 ppm1=8.813 ppm2=1.226 assign ( resid 16 and name H ) ( resid 17 and name H ) 4.2 2.1 1.8 volume=586850.688 peak=60 ppm1=8.156 ppm2=7.363 assign ( resid 16 and name H ) ( resid 16 and name HA ) 3.5 1.7 1.7 volume=1789011.188 peak=61 ppm1=8.157 ppm2=4.177 assign ( resid 16 and name H ) ( resid 16 and name HB# ) 3.0 1.3 1.5 volume=4168553.188 peak=62 ppm1=8.156 ppm2=1.470 assign ( resid 17 and name H ) ( resid 18 and name H ) 3.3 1.6 1.6 volume=2580067.000 peak=63 ppm1=7.369 ppm2=8.340 assign ( resid 17 and name H ) ( resid 17 and name HA ) 3.5 1.8 1.8 volume=1716818.000 peak=64 ppm1=7.372 ppm2=3.758 assign ( resid 17 and name H ) ( resid 17 and name HB ) 3.0 1.2 1.5 volume=4761970.750 peak=65 ppm1=7.370 ppm2=1.807 assign ( resid 17 and name H ) ( resid 16 and name HB# ) 3.2 1.5 1.6 volume=2832186.000 peak=66 ppm1=7.369 ppm2=1.477 assign ( resid 17 and name H ) ( resid 17 and name HG2# ) 3.5 1.8 1.8 volume=1605044.250 peak=67 ppm1=7.368 ppm2=0.761 assign ( resid 17 and name H ) ( resid 17 and name HG13 ) 3.9 1.9 1.9 volume=913655.375 peak=68 ppm1=7.369 ppm2=0.956 assign ( resid 18 and name H ) ( resid 19 and name H ) 3.6 1.8 1.8 volume=1557551.312 peak=69 ppm1=8.339 ppm2=8.608 assign ( resid 18 and name H ) ( resid 17 and name H ) 3.4 1.6 1.7 volume=2171639.375 peak=70 ppm1=8.337 ppm2=7.370 assign ( resid 18 and name H ) ( resid 18 and name HA ) 3.5 1.7 1.7 volume=1806335.312 peak=71 ppm1=8.337 ppm2=3.571 assign ( resid 18 and name H ) ( resid 17 and name HB ) 2.8 1.0 1.4 volume=7270220.562 peak=72 ppm1=8.337 ppm2=1.808 assign ( resid 18 and name H ) ( resid 17 and name HG2# ) 3.4 1.7 1.7 volume=2147100.562 peak=73 ppm1=8.337 ppm2=0.763 assign ( resid 19 and name H ) ( resid 19 and name HB3 ) 2.9 1.1 1.4 volume=5855954.125 peak=74 ppm1=8.612 ppm2=2.839 assign ( resid 19 and name H ) ( resid 19 and name HA ) 3.1 1.4 1.5 volume=3684161.875 peak=75 ppm1=8.614 ppm2=4.316 assign ( resid 19 and name H ) ( resid 18 and name H ) 3.5 1.7 1.7 volume=1826569.938 peak=76 ppm1=8.613 ppm2=8.340 assign ( resid 19 and name H ) ( resid 20 and name H ) 3.4 1.7 1.7 volume=1947452.625 peak=77 ppm1=8.613 ppm2=7.840 assign ( resid 20 and name H ) ( resid 19 and name H ) 3.6 1.8 1.8 volume=1519487.938 peak=78 ppm1=7.834 ppm2=8.622 assign ( resid 20 and name H ) ( resid 21 and name H ) 3.2 1.5 1.6 volume=2829103.812 peak=79 ppm1=7.837 ppm2=8.159 assign ( resid 20 and name H ) ( resid 20 and name HA ) 3.3 1.6 1.6 volume=2495450.250 peak=80 ppm1=7.834 ppm2=4.128 assign ( resid 20 and name H ) ( resid 17 and name HA ) 4.1 2.0 1.9 volume=691071.375 peak=81 ppm1=7.839 ppm2=3.755 assign ( resid 20 and name H ) ( resid 20 and name HB3 ) 3.0 1.2 1.5 volume=4677298.875 peak=82 ppm1=7.838 ppm2=3.278 assign ( resid 20 and name H ) ( resid 20 and name HB2 ) 3.1 1.4 1.5 volume=3643373.750 peak=83 ppm1=7.837 ppm2=3.023 assign ( resid 20 and name H ) ( resid 19 and name HB3 ) 3.3 1.6 1.7 volume=2254332.688 peak=84 ppm1=7.838 ppm2=2.835 assign ( resid 21 and name H ) ( resid 20 and name H ) 3.3 1.5 1.6 volume=2675357.062 peak=85 ppm1=8.153 ppm2=7.860 assign ( resid 21 and name H ) ( resid 21 and name HA ) 3.4 1.7 1.7 volume=1891151.438 peak=86 ppm1=8.151 ppm2=3.274 assign ( resid 21 and name H ) ( resid 20 and name HB2 ) 3.9 1.9 1.9 volume=963230.938 peak=87 ppm1=8.152 ppm2=3.015 assign ( resid 21 and name H ) ( resid 21 and name HB ) 3.1 1.4 1.6 volume=3483496.000 peak=88 ppm1=8.153 ppm2=1.805 assign ( resid 22 and name H ) ( resid 23 and name H ) 3.0 1.3 1.5 volume=4018706.625 peak=89 ppm1=7.888 ppm2=8.167 assign ( resid 22 and name H ) ( resid 22 and name HA ) 3.6 1.8 1.8 volume=1499459.438 peak=90 ppm1=7.881 ppm2=2.932 assign ( resid 22 and name H ) ( resid 23 and name HG2 ) 3.6 1.8 1.8 volume=1488180.375 peak=91 ppm1=7.880 ppm2=2.242 assign ( resid 22 and name H ) ( resid 21 and name HB ) 2.9 1.1 1.4 volume=5768023.875 peak=92 ppm1=7.888 ppm2=1.803 assign ( resid 23 and name H ) ( resid 22 and name H ) 2.9 1.2 1.5 volume=5244825.812 peak=93 ppm1=8.172 ppm2=7.893 assign ( resid 23 and name H ) ( resid 23 and name HA ) 3.1 1.4 1.6 volume=3306306.312 peak=94 ppm1=8.170 ppm2=3.884 assign ( resid 23 and name H ) ( resid 22 and name HA ) 5.3 2.7 0.7 volume=135828.875 peak=95 ppm1=8.177 ppm2=2.925 assign ( resid 23 and name H ) ( resid 23 and name HB2 ) 2.9 1.1 1.4 volume=5710661.125 peak=96 ppm1=8.173 ppm2=2.034 assign ( resid 23 and name H ) ( resid 23 and name HB3 ) 2.9 1.2 1.4 volume=5443677.000 peak=97 ppm1=8.173 ppm2=1.849 assign ( resid 24 and name H ) ( resid 24 and name HB2 ) 2.8 1.1 1.4 volume=6525600.000 peak=98 ppm1=7.902 ppm2=1.495 assign ( resid 24 and name H ) ( resid 23 and name HB3 ) 3.3 1.6 1.7 volume=2313200.625 peak=99 ppm1=7.903 ppm2=1.869 assign ( resid 24 and name H ) ( resid 23 and name HB2 ) 3.6 1.8 1.8 volume=1430849.062 peak=100 ppm1=7.896 ppm2=2.037 assign ( resid 24 and name H ) ( resid 24 and name HA ) 3.2 1.5 1.6 volume=3027325.625 peak=101 ppm1=7.900 ppm2=4.037 assign ( resid 24 and name H ) ( resid 25 and name H ) 3.1 1.4 1.5 volume=3640940.688 peak=102 ppm1=7.902 ppm2=8.250 assign ( resid 24 and name H ) ( resid 23 and name H ) 3.1 1.4 1.6 volume=3536625.312 peak=103 ppm1=7.895 ppm2=8.179 assign ( resid 25 and name H ) ( resid 24 and name H ) 3.6 1.8 1.8 volume=1480667.562 peak=104 ppm1=8.273 ppm2=7.897 assign ( resid 25 and name H ) ( resid 26 and name H ) 3.6 1.8 1.8 volume=1565484.188 peak=105 ppm1=8.277 ppm2=7.673 assign ( resid 25 and name H ) ( resid 25 and name HA ) 3.4 1.7 1.7 volume=2056381.625 peak=106 ppm1=8.274 ppm2=4.093 assign ( resid 25 and name H ) ( resid 25 and name HB ) 3.2 1.5 1.6 volume=2861662.500 peak=107 ppm1=8.274 ppm2=2.109 assign ( resid 25 and name H ) ( resid 24 and name HB2 ) 3.0 1.2 1.5 volume=4806173.688 peak=108 ppm1=8.275 ppm2=1.506 assign ( resid 25 and name H ) ( resid 25 and name HG2# ) 3.6 1.8 1.8 volume=1350661.562 peak=109 ppm1=8.271 ppm2=0.995 assign ( resid 26 and name H ) ( resid 25 and name HB ) 3.9 1.9 1.9 volume=953218.938 peak=110 ppm1=7.673 ppm2=2.110 assign ( resid 26 and name H ) ( resid 22 and name HA ) 4.8 2.4 1.2 volume=258976.625 peak=111 ppm1=7.670 ppm2=2.926 assign ( resid 26 and name H ) ( resid 26 and name HA2 ) 3.1 1.4 1.5 volume=3621119.688 peak=112 ppm1=7.676 ppm2=3.951 assign ( resid 26 and name H ) ( resid 26 and name HA3 ) 3.0 1.3 1.5 volume=4333775.250 peak=113 ppm1=7.679 ppm2=4.330 assign ( resid 26 and name H ) ( resid 27 and name H ) 3.4 1.7 1.7 volume=1928791.812 peak=114 ppm1=7.675 ppm2=7.073 assign ( resid 26 and name H ) ( resid 25 and name H ) 3.2 1.5 1.6 volume=2729509.812 peak=115 ppm1=7.674 ppm2=8.273 assign ( resid 27 and name H ) ( resid 26 and name H ) 3.5 1.8 1.8 volume=1725787.125 peak=116 ppm1=7.082 ppm2=7.674 assign ( resid 27 and name H ) ( resid 28 and name H ) 3.3 1.6 1.6 volume=2588386.875 peak=117 ppm1=7.081 ppm2=8.103 assign ( resid 27 and name H ) ( resid 27 and name HA ) 3.0 1.3 1.5 volume=4144418.125 peak=118 ppm1=7.081 ppm2=4.273 assign ( resid 27 and name H ) ( resid 26 and name HA2 ) 3.8 1.9 1.9 volume=1017060.312 peak=119 ppm1=7.080 ppm2=3.962 assign ( resid 27 and name H ) ( resid 28 and name HG ) 3.5 1.7 1.7 volume=1782684.625 peak=120 ppm1=7.080 ppm2=1.596 assign ( resid 28 and name H ) ( resid 29 and name H ) 3.5 1.7 1.7 volume=1800078.125 peak=121 ppm1=8.103 ppm2=7.398 assign ( resid 28 and name H ) ( resid 27 and name H ) 3.3 1.6 1.7 volume=2351445.188 peak=122 ppm1=8.103 ppm2=7.083 assign ( resid 29 and name H ) ( resid 29 and name HB2 ) 2.8 1.1 1.4 volume=6047819.250 peak=123 ppm1=7.397 ppm2=1.999 assign ( resid 29 and name H ) ( resid 29 and name HA ) 3.4 1.6 1.7 volume=2235756.250 peak=124 ppm1=7.396 ppm2=3.218 assign ( resid 29 and name H ) ( resid 28 and name HA ) 3.8 1.9 1.9 volume=1046237.438 peak=125 ppm1=7.394 ppm2=4.234 assign ( resid 29 and name H ) ( resid 28 and name H ) 3.3 1.6 1.7 volume=2275969.562 peak=126 ppm1=7.397 ppm2=8.106 assign ( resid 29 and name H ) ( resid 30 and name H ) 3.5 1.8 1.8 volume=1638669.625 peak=127 ppm1=7.397 ppm2=7.240 assign ( resid 30 and name H ) ( resid 31 and name H ) 3.3 1.6 1.7 volume=2434251.688 peak=128 ppm1=7.234 ppm2=7.730 assign ( resid 30 and name H ) ( resid 29 and name H ) 3.2 1.5 1.6 volume=2824282.250 peak=129 ppm1=7.232 ppm2=7.389 assign ( resid 30 and name H ) ( resid 30 and name HA ) 3.2 1.5 1.6 volume=2992690.438 peak=130 ppm1=7.230 ppm2=4.070 assign ( resid 30 and name H ) ( resid 29 and name HB2 ) 3.7 1.9 1.9 volume=1147902.062 peak=131 ppm1=7.233 ppm2=1.986 assign ( resid 30 and name H ) ( resid 30 and name HB2 ) 3.4 1.7 1.7 volume=2078165.062 peak=132 ppm1=7.233 ppm2=1.684 assign ( resid 30 and name H ) ( resid 30 and name HG3 ) 3.2 1.4 1.6 volume=3184927.500 peak=133 ppm1=7.233 ppm2=1.535 assign ( resid 31 and name H ) ( resid 31 and name HB3 ) 3.1 1.4 1.6 volume=3370124.875 peak=134 ppm1=7.734 ppm2=2.635 assign ( resid 31 and name H ) ( resid 31 and name HB2 ) 3.4 1.7 1.7 volume=2026106.625 peak=135 ppm1=7.731 ppm2=3.087 assign ( resid 31 and name H ) ( resid 31 and name HA ) 3.3 1.6 1.7 volume=2347306.750 peak=136 ppm1=7.736 ppm2=4.516 assign ( resid 31 and name H ) ( resid 30 and name H ) 3.0 1.3 1.5 volume=4074207.438 peak=137 ppm1=7.732 ppm2=7.198 assign ( resid 32 and name H ) ( resid 32 and name HD# ) 3.9 2.0 2.0 volume=882557.062 peak=138 ppm1=7.669 ppm2=7.192 assign ( resid 32 and name H ) ( resid 32 and name HA ) 3.8 1.9 1.9 volume=1046281.375 peak=139 ppm1=7.680 ppm2=5.028 assign ( resid 32 and name H ) ( resid 31 and name HA ) 4.0 2.0 2.0 volume=822827.625 peak=140 ppm1=7.681 ppm2=4.514 assign ( resid 32 and name H ) ( resid 32 and name HB2 ) 3.3 1.6 1.7 volume=2363269.188 peak=141 ppm1=7.675 ppm2=3.256 assign ( resid 32 and name H ) ( resid 32 and name HB3 ) 3.1 1.4 1.6 volume=3381451.125 peak=142 ppm1=7.675 ppm2=3.138 assign ( resid 32 and name H ) ( resid 31 and name HB3 ) 6.0 3.0 0.0 volume=27003.438 peak=143 ppm1=7.675 ppm2=2.638 assign ( resid 34 and name H ) ( resid 34 and name HB3 ) 4.4 2.2 1.6 volume=430897.188 peak=144 ppm1=8.744 ppm2=2.700 assign ( resid 34 and name H ) ( resid 34 and name HB2 ) 4.1 2.1 1.9 volume=664106.062 peak=145 ppm1=8.745 ppm2=2.786 assign ( resid 34 and name H ) ( resid 34 and name HA ) 2.9 1.2 1.5 volume=5027649.062 peak=146 ppm1=8.751 ppm2=4.591 assign ( resid 34 and name H ) ( resid 35 and name H ) 4.3 2.2 1.7 volume=482139.875 peak=147 ppm1=8.746 ppm2=7.748 assign ( resid 35 and name H ) ( resid 35 and name HA ) 3.3 1.6 1.6 volume=2508314.750 peak=148 ppm1=7.746 ppm2=4.473 assign ( resid 35 and name H ) ( resid 34 and name HA ) 3.0 1.3 1.5 volume=4068163.125 peak=149 ppm1=7.742 ppm2=4.614 assign ( resid 35 and name H ) ( resid 35 and name HB ) 3.0 1.3 1.5 volume=3986420.062 peak=150 ppm1=7.746 ppm2=2.243 assign ( resid 35 and name H ) ( resid 35 and name HG1# ) 3.1 1.3 1.5 volume=3853666.062 peak=151 ppm1=7.743 ppm2=0.948 assign ( resid 37 and name H ) ( resid 37 and name HA ) 3.3 1.6 1.7 volume=2332326.188 peak=152 ppm1=8.114 ppm2=4.888 assign ( resid 37 and name H ) ( resid 36 and name HA ) 3.3 1.6 1.7 volume=2389164.125 peak=153 ppm1=8.117 ppm2=4.436 assign ( resid 37 and name H ) ( resid 37 and name HB3 ) 3.8 1.9 1.9 volume=1017891.188 peak=154 ppm1=8.116 ppm2=2.717 assign ( resid 37 and name H ) ( resid 36 and name HG2 ) 3.9 1.9 1.9 volume=912960.562 peak=155 ppm1=8.113 ppm2=1.919 assign ( resid 38 and name H ) ( resid 38 and name HB# ) 2.9 1.2 1.5 volume=5030743.062 peak=156 ppm1=8.130 ppm2=1.151 assign ( resid 38 and name H ) ( resid 38 and name HA ) 3.2 1.5 1.6 volume=2918606.625 peak=157 ppm1=8.128 ppm2=4.287 assign ( resid 38 and name H ) ( resid 37 and name HA ) 3.1 1.4 1.6 volume=3524664.625 peak=158 ppm1=8.130 ppm2=4.888 assign ( resid 39 and name H ) ( resid 39 and name HA ) 3.7 1.8 1.8 volume=1282180.875 peak=159 ppm1=8.233 ppm2=4.497 assign ( resid 39 and name H ) ( resid 38 and name HA ) 2.6 0.9 1.3 volume=10745823.938 peak=160 ppm1=8.229 ppm2=4.271 assign ( resid 39 and name H ) ( resid 39 and name HB ) 3.2 1.5 1.6 volume=2842590.500 peak=161 ppm1=8.228 ppm2=1.756 assign ( resid 39 and name H ) ( resid 38 and name HB# ) 3.4 1.6 1.7 volume=2193972.750 peak=162 ppm1=8.231 ppm2=1.145 assign ( resid 39 and name H ) ( resid 39 and name HG2# ) 3.5 1.8 1.8 volume=1594136.750 peak=163 ppm1=8.231 ppm2=0.737 assign ( resid 40 and name H ) ( resid 39 and name HG1# ) 3.5 1.7 1.7 volume=1782172.438 peak=164 ppm1=8.395 ppm2=0.393 assign ( resid 40 and name H ) ( resid 40 and name HB# ) 3.0 1.3 1.5 volume=3963667.062 peak=165 ppm1=8.396 ppm2=0.690 assign ( resid 40 and name H ) ( resid 39 and name HB ) 4.6 2.3 1.4 volume=317986.000 peak=166 ppm1=8.403 ppm2=1.744 assign ( resid 40 and name H ) ( resid 39 and name HA ) 2.7 1.0 1.4 volume=8146117.750 peak=167 ppm1=8.395 ppm2=4.497 assign ( resid 40 and name H ) ( resid 40 and name HA ) 3.7 1.8 1.8 volume=1258045.375 peak=168 ppm1=8.399 ppm2=4.825 assign ( resid 41 and name H ) ( resid 41 and name HA ) 3.4 1.7 1.7 volume=2106610.000 peak=169 ppm1=9.078 ppm2=5.081 assign ( resid 41 and name H ) ( resid 40 and name HA ) 2.7 1.0 1.4 volume=7432928.000 peak=170 ppm1=9.080 ppm2=4.814 assign ( resid 41 and name H ) ( resid 41 and name HB3 ) 3.6 1.8 1.8 volume=1366288.438 peak=171 ppm1=9.081 ppm2=3.067 assign ( resid 41 and name H ) ( resid 41 and name HB2 ) 3.4 1.6 1.7 volume=2214400.500 peak=172 ppm1=9.081 ppm2=3.286 assign ( resid 41 and name H ) ( resid 42 and name HG2# ) 3.9 1.9 1.9 volume=920313.000 peak=173 ppm1=9.087 ppm2=0.842 assign ( resid 41 and name H ) ( resid 40 and name HB# ) 3.6 1.8 1.8 volume=1555268.625 peak=174 ppm1=9.083 ppm2=0.686 assign ( resid 42 and name H ) ( resid 42 and name HG1# ) 3.6 1.8 1.8 volume=1539494.250 peak=175 ppm1=9.316 ppm2=1.018 assign ( resid 42 and name H ) ( resid 42 and name HG2# ) 3.9 2.0 2.0 volume=896029.000 peak=176 ppm1=9.320 ppm2=0.857 assign ( resid 42 and name H ) ( resid 42 and name HB ) 3.6 1.8 1.8 volume=1498327.188 peak=177 ppm1=9.314 ppm2=2.248 assign ( resid 42 and name H ) ( resid 41 and name HB3 ) 4.7 2.4 1.3 volume=293766.875 peak=178 ppm1=9.311 ppm2=3.071 assign ( resid 42 and name H ) ( resid 41 and name HA ) 2.8 1.1 1.4 volume=6611733.875 peak=179 ppm1=9.319 ppm2=5.093 assign ( resid 43 and name H ) ( resid 55 and name H ) 3.8 1.9 1.9 volume=1104753.312 peak=180 ppm1=9.376 ppm2=9.047 assign ( resid 43 and name H ) ( resid 43 and name HA ) 3.4 1.6 1.7 volume=2167926.812 peak=181 ppm1=9.377 ppm2=5.338 assign ( resid 43 and name H ) ( resid 42 and name HA ) 2.8 1.0 1.4 volume=7207584.375 peak=182 ppm1=9.377 ppm2=5.126 assign ( resid 43 and name H ) ( resid 43 and name HB2 ) 3.7 1.8 1.8 volume=1303806.875 peak=183 ppm1=9.377 ppm2=1.906 assign ( resid 43 and name H ) ( resid 43 and name HB3 ) 3.7 1.8 1.8 volume=1295728.438 peak=184 ppm1=9.373 ppm2=1.763 assign ( resid 43 and name H ) ( resid 42 and name HG1# ) 3.9 2.0 2.0 volume=878163.000 peak=185 ppm1=9.379 ppm2=1.025 assign ( resid 43 and name H ) ( resid 42 and name HG2# ) 3.3 1.6 1.7 volume=2395115.062 peak=186 ppm1=9.376 ppm2=0.856 assign ( resid 44 and name H ) ( resid 44 and name HG1# ) 3.3 1.6 1.7 volume=2346196.062 peak=187 ppm1=8.500 ppm2=0.776 assign ( resid 44 and name H ) ( resid 44 and name HB ) 3.2 1.5 1.6 volume=2695737.438 peak=188 ppm1=8.500 ppm2=1.888 assign ( resid 44 and name H ) ( resid 44 and name HA ) 4.0 2.0 2.0 volume=799002.812 peak=189 ppm1=8.497 ppm2=5.023 assign ( resid 44 and name H ) ( resid 43 and name HA ) 2.8 1.0 1.4 volume=7308748.062 peak=190 ppm1=8.494 ppm2=5.349 assign ( resid 44 and name H ) ( resid 45 and name H ) 5.5 2.8 0.5 volume=113680.188 peak=191 ppm1=8.494 ppm2=9.136 assign ( resid 45 and name H ) ( resid 44 and name HA ) 2.6 0.9 1.3 volume=9261897.312 peak=192 ppm1=9.140 ppm2=5.018 assign ( resid 45 and name H ) ( resid 45 and name HB2 ) 3.3 1.6 1.7 volume=2435056.688 peak=193 ppm1=9.143 ppm2=1.649 assign ( resid 45 and name H ) ( resid 45 and name HB3 ) 3.2 1.5 1.6 volume=2713883.750 peak=194 ppm1=9.143 ppm2=1.714 assign ( resid 45 and name H ) ( resid 45 and name HG3 ) 4.0 2.0 2.0 volume=817063.812 peak=195 ppm1=9.142 ppm2=1.059 assign ( resid 45 and name H ) ( resid 44 and name HG1# ) 3.2 1.4 1.6 volume=3183170.250 peak=196 ppm1=9.141 ppm2=0.795 assign ( resid 46 and name H ) ( resid 45 and name HA ) 2.9 1.2 1.5 volume=4968712.875 peak=197 ppm1=8.272 ppm2=4.925 assign ( resid 50 and name H ) ( resid 50 and name HA ) 3.7 1.9 1.9 volume=1227622.875 peak=198 ppm1=7.653 ppm2=4.434 assign ( resid 51 and name H ) ( resid 51 and name HB# ) 2.9 1.2 1.5 volume=4939916.750 peak=199 ppm1=7.873 ppm2=1.233 assign ( resid 51 and name H ) ( resid 50 and name HB3 ) 3.8 1.9 1.9 volume=1024631.062 peak=200 ppm1=7.876 ppm2=3.758 assign ( resid 51 and name H ) ( resid 50 and name HA ) 3.1 1.4 1.6 volume=3369374.562 peak=201 ppm1=7.875 ppm2=4.428 assign ( resid 51 and name H ) ( resid 51 and name HA ) 3.3 1.5 1.6 volume=2691057.938 peak=202 ppm1=7.877 ppm2=4.562 assign ( resid 52 and name H ) ( resid 71 and name H ) 4.3 2.2 1.7 volume=497662.312 peak=203 ppm1=8.052 ppm2=9.064 assign ( resid 52 and name H ) ( resid 51 and name HA ) 2.6 0.8 1.3 volume=11146019.625 peak=204 ppm1=8.057 ppm2=4.555 assign ( resid 52 and name H ) ( resid 52 and name HA ) 2.9 1.1 1.4 volume=5788928.312 peak=205 ppm1=8.060 ppm2=4.703 assign ( resid 52 and name H ) ( resid 52 and name HB ) 3.1 1.3 1.5 volume=3933578.375 peak=206 ppm1=8.055 ppm2=4.095 assign ( resid 52 and name H ) ( resid 51 and name HB# ) 3.1 1.4 1.6 volume=3545026.938 peak=207 ppm1=8.057 ppm2=1.235 assign ( resid 52 and name H ) ( resid 52 and name HG1 ) 4.2 2.1 1.8 volume=563972.188 peak=208 ppm1=8.057 ppm2=1.061 assign ( resid 53 and name H ) ( resid 53 and name HB2 ) 3.6 1.8 1.8 volume=1364277.062 peak=209 ppm1=9.183 ppm2=1.783 assign ( resid 53 and name H ) ( resid 53 and name HB3 ) 3.5 1.7 1.7 volume=1729057.750 peak=210 ppm1=9.180 ppm2=2.035 assign ( resid 53 and name H ) ( resid 52 and name HA ) 2.8 1.1 1.4 volume=5965984.500 peak=211 ppm1=9.179 ppm2=4.691 assign ( resid 53 and name H ) ( resid 53 and name HA ) 4.1 2.0 1.9 volume=713918.312 peak=212 ppm1=9.179 ppm2=5.169 assign ( resid 54 and name H ) ( resid 53 and name HA ) 2.8 1.0 1.4 volume=7099357.500 peak=213 ppm1=9.000 ppm2=5.173 assign ( resid 54 and name H ) ( resid 54 and name HA ) 3.1 1.4 1.5 volume=3748007.812 peak=214 ppm1=9.004 ppm2=5.068 assign ( resid 54 and name H ) ( resid 54 and name HB ) 3.3 1.5 1.6 volume=2631440.000 peak=215 ppm1=9.005 ppm2=1.583 assign ( resid 54 and name H ) ( resid 54 and name HG2# ) 3.3 1.5 1.6 volume=2650705.375 peak=216 ppm1=9.004 ppm2=0.792 assign ( resid 55 and name H ) ( resid 54 and name HG2# ) 3.1 1.4 1.6 volume=3317938.000 peak=217 ppm1=9.041 ppm2=0.784 assign ( resid 55 and name H ) ( resid 54 and name HB ) 3.6 1.8 1.8 volume=1568025.062 peak=218 ppm1=9.049 ppm2=1.610 assign ( resid 55 and name H ) ( resid 55 and name HB2 ) 3.6 1.8 1.8 volume=1366870.125 peak=219 ppm1=9.040 ppm2=1.938 assign ( resid 55 and name H ) ( resid 55 and name HB3 ) 3.7 1.8 1.8 volume=1323748.625 peak=220 ppm1=9.044 ppm2=2.129 assign ( resid 55 and name H ) ( resid 54 and name HA ) 2.7 0.9 1.3 volume=8868553.750 peak=221 ppm1=9.042 ppm2=5.067 assign ( resid 55 and name H ) ( resid 55 and name HA ) 3.6 1.8 1.8 volume=1478678.938 peak=222 ppm1=9.044 ppm2=5.218 assign ( resid 56 and name H ) ( resid 68 and name HA ) 3.9 2.0 2.0 volume=839537.188 peak=223 ppm1=8.995 ppm2=5.583 assign ( resid 56 and name H ) ( resid 55 and name HA ) 2.7 0.9 1.3 volume=9084985.250 peak=224 ppm1=8.993 ppm2=5.252 assign ( resid 56 and name H ) ( resid 55 and name HB3 ) 3.6 1.8 1.8 volume=1385353.062 peak=225 ppm1=8.997 ppm2=2.149 assign ( resid 56 and name H ) ( resid 56 and name HB ) 3.3 1.5 1.6 volume=2676599.062 peak=226 ppm1=8.991 ppm2=1.874 assign ( resid 56 and name H ) ( resid 56 and name HG1# ) 3.7 1.9 1.9 volume=1194779.000 peak=227 ppm1=8.991 ppm2=1.023 assign ( resid 56 and name H ) ( resid 56 and name HG2# ) 3.9 2.0 2.0 volume=835733.812 peak=228 ppm1=9.001 ppm2=0.889 assign ( resid 57 and name H ) ( resid 56 and name HG2# ) 3.3 1.6 1.7 volume=2377955.812 peak=229 ppm1=8.859 ppm2=0.867 assign ( resid 57 and name H ) ( resid 56 and name HG1# ) 4.0 2.0 2.0 volume=760832.000 peak=230 ppm1=8.855 ppm2=1.036 assign ( resid 57 and name H ) ( resid 57 and name HB ) 4.1 2.0 1.9 volume=699035.062 peak=231 ppm1=8.858 ppm2=3.974 assign ( resid 57 and name H ) ( resid 56 and name HA ) 2.7 1.0 1.4 volume=8053744.875 peak=232 ppm1=8.858 ppm2=5.330 assign ( resid 57 and name H ) ( resid 41 and name H ) 3.8 1.9 1.9 volume=1111865.562 peak=233 ppm1=8.855 ppm2=9.051 assign ( resid 58 and name H ) ( resid 65 and name H ) 4.2 2.1 1.8 volume=571797.688 peak=234 ppm1=9.264 ppm2=8.276 assign ( resid 58 and name H ) ( resid 66 and name HA ) 4.4 2.2 1.6 volume=466923.438 peak=235 ppm1=9.256 ppm2=5.493 assign ( resid 58 and name H ) ( resid 57 and name HA ) 2.8 1.0 1.4 volume=7094248.500 peak=236 ppm1=9.261 ppm2=5.272 assign ( resid 58 and name H ) ( resid 58 and name HA ) 4.2 2.1 1.8 volume=539834.688 peak=237 ppm1=9.259 ppm2=5.045 assign ( resid 58 and name H ) ( resid 58 and name HB ) 3.5 1.7 1.7 volume=1819898.062 peak=238 ppm1=9.262 ppm2=1.902 assign ( resid 58 and name H ) ( resid 65 and name HB2 ) 3.7 1.8 1.8 volume=1326164.312 peak=239 ppm1=9.262 ppm2=1.420 assign ( resid 58 and name H ) ( resid 57 and name HG1 ) 3.8 1.9 1.9 volume=1019160.500 peak=240 ppm1=9.264 ppm2=1.133 assign ( resid 58 and name H ) ( resid 56 and name HG2# ) 3.6 1.8 1.8 volume=1424377.562 peak=241 ppm1=9.264 ppm2=0.894 assign ( resid 60 and name H ) ( resid 63 and name HG1# ) 4.1 2.1 1.9 volume=632118.125 peak=242 ppm1=8.483 ppm2=0.402 assign ( resid 60 and name H ) ( resid 64 and name HG2# ) 4.3 2.2 1.7 volume=472352.375 peak=243 ppm1=8.493 ppm2=0.939 assign ( resid 60 and name H ) ( resid 60 and name HB2 ) 3.4 1.7 1.7 volume=1903852.500 peak=244 ppm1=8.490 ppm2=1.801 assign ( resid 60 and name H ) ( resid 59 and name HA ) 2.6 0.9 1.3 volume=10342408.562 peak=245 ppm1=8.491 ppm2=4.709 assign ( resid 61 and name H ) ( resid 61 and name HA ) 3.9 1.9 1.9 volume=965218.438 peak=246 ppm1=8.131 ppm2=3.999 assign ( resid 61 and name H ) ( resid 61 and name HB3 ) 2.9 1.2 1.4 volume=5574746.062 peak=247 ppm1=8.127 ppm2=1.835 assign ( resid 63 and name H ) ( resid 60 and name H ) 4.5 2.3 1.5 volume=363200.062 peak=248 ppm1=7.162 ppm2=8.493 assign ( resid 63 and name H ) ( resid 63 and name HA ) 3.4 1.7 1.7 volume=1960068.688 peak=249 ppm1=7.165 ppm2=4.301 assign ( resid 63 and name H ) ( resid 63 and name HB ) 3.2 1.5 1.6 volume=2719419.250 peak=250 ppm1=7.165 ppm2=1.813 assign ( resid 63 and name H ) ( resid 63 and name HG2# ) 4.1 2.1 1.9 volume=651795.188 peak=251 ppm1=7.166 ppm2=0.646 assign ( resid 63 and name H ) ( resid 63 and name HG1# ) 3.3 1.6 1.7 volume=2256347.938 peak=252 ppm1=7.167 ppm2=0.406 assign ( resid 64 and name H ) ( resid 63 and name HA ) 2.8 1.1 1.4 volume=6443209.562 peak=253 ppm1=8.393 ppm2=4.299 assign ( resid 64 and name H ) ( resid 64 and name HB ) 3.3 1.5 1.6 volume=2642608.312 peak=254 ppm1=8.393 ppm2=3.892 assign ( resid 64 and name H ) ( resid 64 and name HA ) 2.8 1.0 1.4 volume=7241398.875 peak=255 ppm1=8.393 ppm2=4.698 assign ( resid 64 and name H ) ( resid 63 and name HB ) 3.9 1.9 1.9 volume=909841.812 peak=256 ppm1=8.390 ppm2=1.835 assign ( resid 64 and name H ) ( resid 63 and name HG2# ) 3.4 1.7 1.7 volume=1926402.812 peak=257 ppm1=8.392 ppm2=0.642 assign ( resid 65 and name H ) ( resid 58 and name H ) 4.3 2.1 1.7 volume=522354.438 peak=258 ppm1=8.275 ppm2=9.264 assign ( resid 65 and name H ) ( resid 64 and name HA ) 2.8 1.1 1.4 volume=6625057.500 peak=259 ppm1=8.276 ppm2=4.690 assign ( resid 65 and name H ) ( resid 65 and name HB2 ) 3.8 1.9 1.9 volume=1061957.062 peak=260 ppm1=8.277 ppm2=1.387 assign ( resid 65 and name H ) ( resid 65 and name HB3 ) 3.0 1.3 1.5 volume=4162597.562 peak=261 ppm1=8.275 ppm2=1.752 assign ( resid 65 and name H ) ( resid 64 and name HG2# ) 3.4 1.7 1.7 volume=2061577.312 peak=262 ppm1=8.277 ppm2=0.922 assign ( resid 66 and name H ) ( resid 66 and name HA ) 3.6 1.8 1.8 volume=1361435.062 peak=263 ppm1=8.656 ppm2=5.493 assign ( resid 66 and name H ) ( resid 65 and name HA ) 2.6 0.9 1.3 volume=9804630.562 peak=264 ppm1=8.655 ppm2=4.580 assign ( resid 66 and name H ) ( resid 66 and name HB3 ) 3.2 1.5 1.6 volume=2825282.250 peak=265 ppm1=8.659 ppm2=1.709 assign ( resid 66 and name H ) ( resid 65 and name HB2 ) 3.6 1.8 1.8 volume=1371935.000 peak=266 ppm1=8.653 ppm2=1.379 assign ( resid 67 and name H ) ( resid 66 and name HA ) 2.6 0.9 1.3 volume=10034149.562 peak=267 ppm1=8.859 ppm2=5.494 assign ( resid 67 and name H ) ( resid 57 and name HA ) 3.7 1.8 1.8 volume=1238814.500 peak=268 ppm1=8.860 ppm2=5.269 assign ( resid 67 and name H ) ( resid 67 and name HA ) 3.7 1.8 1.8 volume=1324811.312 peak=269 ppm1=8.858 ppm2=4.792 assign ( resid 67 and name H ) ( resid 56 and name HB ) 4.1 2.1 1.9 volume=633896.250 peak=270 ppm1=8.858 ppm2=1.869 assign ( resid 67 and name H ) ( resid 66 and name HB3 ) 3.6 1.8 1.8 volume=1493315.938 peak=271 ppm1=8.862 ppm2=1.693 assign ( resid 67 and name H ) ( resid 67 and name HB# ) 3.3 1.6 1.7 volume=2357846.250 peak=272 ppm1=8.862 ppm2=1.377 assign ( resid 68 and name H ) ( resid 68 and name HA ) 4.4 2.2 1.6 volume=458923.688 peak=273 ppm1=8.568 ppm2=5.585 assign ( resid 68 and name H ) ( resid 67 and name HA ) 2.6 0.9 1.3 volume=10055887.562 peak=274 ppm1=8.567 ppm2=4.785 assign ( resid 68 and name H ) ( resid 67 and name HB# ) 3.3 1.6 1.7 volume=2294081.312 peak=275 ppm1=8.565 ppm2=1.376 assign ( resid 68 and name H ) ( resid 68 and name HG2 ) 2.9 1.2 1.5 volume=5079057.000 peak=276 ppm1=8.567 ppm2=1.973 assign ( resid 68 and name H ) ( resid 68 and name HG3 ) 2.9 1.2 1.5 volume=5209407.500 peak=277 ppm1=8.567 ppm2=2.078 assign ( resid 69 and name H ) ( resid 68 and name HA ) 2.7 1.0 1.3 volume=8452952.188 peak=278 ppm1=8.901 ppm2=5.585 assign ( resid 69 and name H ) ( resid 55 and name HA ) 4.0 2.0 2.0 volume=787550.250 peak=279 ppm1=8.894 ppm2=5.220 assign ( resid 69 and name H ) ( resid 69 and name HA ) 3.7 1.8 1.8 volume=1254608.188 peak=280 ppm1=8.902 ppm2=4.607 assign ( resid 69 and name H ) ( resid 69 and name HB3 ) 3.3 1.6 1.6 volume=2462839.688 peak=281 ppm1=8.900 ppm2=1.845 assign ( resid 69 and name H ) ( resid 68 and name HB3 ) 3.2 1.5 1.6 volume=2746729.000 peak=282 ppm1=8.899 ppm2=1.964 assign ( resid 70 and name H ) ( resid 70 and name HA ) 3.8 1.9 1.9 volume=1122556.438 peak=283 ppm1=8.553 ppm2=5.455 assign ( resid 70 and name H ) ( resid 69 and name HA ) 2.6 0.9 1.3 volume=10679127.625 peak=284 ppm1=8.549 ppm2=4.605 assign ( resid 70 and name H ) ( resid 69 and name HB3 ) 3.5 1.7 1.7 volume=1740652.625 peak=285 ppm1=8.548 ppm2=1.851 assign ( resid 70 and name H ) ( resid 70 and name HB2 ) 3.0 1.3 1.5 volume=3951422.312 peak=286 ppm1=8.549 ppm2=1.646 assign ( resid 71 and name H ) ( resid 70 and name HA ) 2.7 0.9 1.3 volume=8984209.438 peak=287 ppm1=9.058 ppm2=5.459 assign ( resid 71 and name H ) ( resid 71 and name HA ) 3.5 1.7 1.7 volume=1745369.125 peak=288 ppm1=9.061 ppm2=4.614 assign ( resid 71 and name H ) ( resid 71 and name HB2 ) 3.6 1.8 1.8 volume=1493027.500 peak=289 ppm1=9.056 ppm2=2.546 assign ( resid 72 and name H ) ( resid 73 and name H ) 3.5 1.8 1.8 volume=1701808.188 peak=290 ppm1=8.726 ppm2=9.132 assign ( resid 72 and name H ) ( resid 72 and name HB2 ) 3.8 1.9 1.9 volume=1045374.062 peak=291 ppm1=8.727 ppm2=2.749 assign ( resid 72 and name H ) ( resid 72 and name HB3 ) 3.2 1.5 1.6 volume=2962646.188 peak=292 ppm1=8.728 ppm2=2.517 assign ( resid 73 and name H ) ( resid 72 and name H ) 3.8 1.9 1.9 volume=1017008.688 peak=293 ppm1=9.138 ppm2=8.730 assign ( resid 73 and name H ) ( resid 72 and name HA ) 3.8 1.9 1.9 volume=1118672.062 peak=294 ppm1=9.138 ppm2=4.639 assign ( resid 73 and name H ) ( resid 73 and name HA ) 3.5 1.8 1.8 volume=1655493.125 peak=295 ppm1=9.140 ppm2=4.798 assign ( resid 73 and name H ) ( resid 73 and name HB3 ) 3.1 1.4 1.5 volume=3590417.688 peak=296 ppm1=9.135 ppm2=2.914 assign ( resid 73 and name H ) ( resid 73 and name HB2 ) 2.9 1.2 1.4 volume=5582600.500 peak=297 ppm1=9.136 ppm2=2.500 assign ( resid 73 and name H ) ( resid 76 and name HB# ) 4.1 2.1 1.9 volume=653230.438 peak=298 ppm1=9.134 ppm2=1.438 assign ( resid 74 and name H ) ( resid 75 and name H ) 3.6 1.8 1.8 volume=1581062.188 peak=299 ppm1=8.509 ppm2=7.467 assign ( resid 74 and name H ) ( resid 73 and name HA ) 2.6 0.9 1.3 volume=9376779.375 peak=300 ppm1=8.507 ppm2=4.793 assign ( resid 74 and name H ) ( resid 74 and name HA ) 3.4 1.7 1.7 volume=1979675.688 peak=301 ppm1=8.506 ppm2=3.827 assign ( resid 74 and name H ) ( resid 74 and name HB3 ) 2.9 1.2 1.4 volume=5484354.500 peak=302 ppm1=8.508 ppm2=1.479 assign ( resid 74 and name H ) ( resid 74 and name HB2 ) 3.5 1.7 1.7 volume=1857202.750 peak=303 ppm1=8.502 ppm2=1.209 assign ( resid 74 and name H ) ( resid 74 and name HD2# ) 4.0 2.0 2.0 volume=774381.000 peak=304 ppm1=8.514 ppm2=0.746 assign ( resid 75 and name H ) ( resid 77 and name H ) 3.4 1.6 1.7 volume=2224026.562 peak=305 ppm1=7.471 ppm2=8.502 assign ( resid 75 and name H ) ( resid 76 and name H ) 2.8 1.1 1.4 volume=6040938.750 peak=306 ppm1=7.470 ppm2=7.589 assign ( resid 75 and name H ) ( resid 75 and name HA ) 3.3 1.6 1.6 volume=2558089.250 peak=307 ppm1=7.469 ppm2=3.746 assign ( resid 75 and name H ) ( resid 75 and name HB2 ) 3.1 1.3 1.5 volume=3918957.938 peak=308 ppm1=7.470 ppm2=2.911 assign ( resid 75 and name H ) ( resid 75 and name HB3 ) 3.5 1.7 1.7 volume=1786778.938 peak=309 ppm1=7.466 ppm2=2.573 assign ( resid 75 and name H ) ( resid 74 and name HB3 ) 3.5 1.8 1.8 volume=1674036.750 peak=310 ppm1=7.471 ppm2=1.468 assign ( resid 75 and name H ) ( resid 74 and name HB2 ) 4.0 2.0 2.0 volume=819359.125 peak=311 ppm1=7.472 ppm2=1.209 assign ( resid 76 and name H ) ( resid 77 and name H ) 3.3 1.6 1.6 volume=2470129.688 peak=312 ppm1=7.605 ppm2=8.497 assign ( resid 76 and name H ) ( resid 75 and name H ) 3.0 1.3 1.5 volume=4549380.938 peak=313 ppm1=7.602 ppm2=7.465 assign ( resid 76 and name H ) ( resid 76 and name HA ) 3.3 1.6 1.7 volume=2349801.250 peak=314 ppm1=7.600 ppm2=4.146 assign ( resid 76 and name H ) ( resid 75 and name HA ) 4.4 2.2 1.6 volume=450508.500 peak=315 ppm1=7.603 ppm2=3.725 assign ( resid 76 and name H ) ( resid 73 and name HB3 ) 3.2 1.5 1.6 volume=2845775.875 peak=316 ppm1=7.606 ppm2=2.912 assign ( resid 76 and name H ) ( resid 75 and name HB3 ) 3.8 1.9 1.9 volume=1116488.188 peak=317 ppm1=7.608 ppm2=2.569 assign ( resid 76 and name H ) ( resid 76 and name HB# ) 2.9 1.2 1.4 volume=5524531.875 peak=318 ppm1=7.605 ppm2=1.435 assign ( resid 77 and name H ) ( resid 76 and name HA ) 4.8 2.4 1.2 volume=262465.188 peak=319 ppm1=8.498 ppm2=4.145 assign ( resid 77 and name H ) ( resid 74 and name HA ) 4.0 2.0 2.0 volume=825253.375 peak=320 ppm1=8.498 ppm2=3.812 assign ( resid 77 and name H ) ( resid 71 and name HB2 ) 4.0 2.0 2.0 volume=763765.500 peak=321 ppm1=8.505 ppm2=2.552 assign ( resid 78 and name H ) ( resid 78 and name HB ) 2.9 1.2 1.4 volume=5438726.062 peak=322 ppm1=8.411 ppm2=2.328 assign ( resid 78 and name H ) ( resid 78 and name HA ) 2.9 1.2 1.4 volume=5618884.438 peak=323 ppm1=8.409 ppm2=3.674 assign ( resid 79 and name H ) ( resid 80 and name H ) 3.4 1.6 1.7 volume=2209859.500 peak=324 ppm1=8.434 ppm2=8.121 assign ( resid 79 and name H ) ( resid 79 and name HA ) 3.2 1.4 1.6 volume=3187233.000 peak=325 ppm1=8.437 ppm2=4.330 assign ( resid 79 and name H ) ( resid 76 and name HA ) 3.8 1.9 1.9 volume=1115482.438 peak=326 ppm1=8.437 ppm2=4.147 assign ( resid 79 and name H ) ( resid 79 and name HB2 ) 3.0 1.3 1.5 volume=4460607.625 peak=327 ppm1=8.436 ppm2=2.963 assign ( resid 79 and name H ) ( resid 79 and name HB3 ) 3.3 1.6 1.7 volume=2325326.625 peak=328 ppm1=8.435 ppm2=2.721 assign ( resid 80 and name H ) ( resid 81 and name H ) 3.4 1.7 1.7 volume=2148692.875 peak=329 ppm1=8.121 ppm2=8.610 assign ( resid 80 and name H ) ( resid 79 and name H ) 3.4 1.6 1.7 volume=2202623.375 peak=330 ppm1=8.123 ppm2=8.441 assign ( resid 80 and name H ) ( resid 80 and name HA ) 3.2 1.5 1.6 volume=2756885.750 peak=331 ppm1=8.120 ppm2=4.174 assign ( resid 80 and name H ) ( resid 79 and name HB2 ) 3.5 1.8 1.8 volume=1719771.312 peak=332 ppm1=8.120 ppm2=2.968 assign ( resid 80 and name H ) ( resid 79 and name HB3 ) 4.1 2.0 1.9 volume=677598.625 peak=333 ppm1=8.117 ppm2=2.721 assign ( resid 80 and name H ) ( resid 80 and name HB2 ) 3.3 1.5 1.6 volume=2647450.000 peak=334 ppm1=8.119 ppm2=1.544 assign ( resid 81 and name H ) ( resid 80 and name H ) 3.6 1.8 1.8 volume=1584333.438 peak=335 ppm1=8.608 ppm2=8.120 assign ( resid 81 and name H ) ( resid 81 and name HA ) 3.2 1.5 1.6 volume=3083179.000 peak=336 ppm1=8.612 ppm2=3.673 assign ( resid 81 and name H ) ( resid 81 and name HB ) 3.0 1.3 1.5 volume=4508126.500 peak=337 ppm1=8.609 ppm2=2.173 assign ( resid 81 and name H ) ( resid 80 and name HB3 ) 3.6 1.8 1.8 volume=1583281.562 peak=338 ppm1=8.610 ppm2=1.945 assign ( resid 82 and name H ) ( resid 79 and name HA ) 3.3 1.6 1.6 volume=2536892.375 peak=339 ppm1=8.681 ppm2=4.325 assign ( resid 82 and name H ) ( resid 82 and name HB3 ) 3.3 1.6 1.6 volume=2463017.812 peak=340 ppm1=8.683 ppm2=3.031 assign ( resid 82 and name H ) ( resid 82 and name HB2 ) 3.3 1.5 1.6 volume=2656446.500 peak=341 ppm1=8.682 ppm2=2.536 assign ( resid 83 and name H ) ( resid 82 and name H ) 3.3 1.5 1.6 volume=2627463.125 peak=342 ppm1=7.615 ppm2=8.683 assign ( resid 83 and name H ) ( resid 84 and name H ) 3.2 1.5 1.6 volume=2756484.938 peak=343 ppm1=7.615 ppm2=7.865 assign ( resid 83 and name H ) ( resid 83 and name HA ) 3.2 1.5 1.6 volume=2926239.750 peak=344 ppm1=7.614 ppm2=4.494 assign ( resid 83 and name H ) ( resid 80 and name HA ) 4.0 2.0 2.0 volume=829742.000 peak=345 ppm1=7.611 ppm2=4.176 assign ( resid 83 and name H ) ( resid 79 and name HA ) 4.2 2.1 1.8 volume=612941.562 peak=346 ppm1=7.610 ppm2=4.326 assign ( resid 83 and name H ) ( resid 83 and name HB2 ) 2.7 1.0 1.4 volume=7741586.000 peak=347 ppm1=7.611 ppm2=3.014 assign ( resid 83 and name H ) ( resid 82 and name HB2 ) 4.1 2.0 1.9 volume=700656.188 peak=348 ppm1=7.611 ppm2=2.533 assign ( resid 84 and name H ) ( resid 81 and name HA ) 4.1 2.1 1.9 volume=627131.125 peak=349 ppm1=7.864 ppm2=3.673 assign ( resid 84 and name H ) ( resid 83 and name HB2 ) 3.3 1.5 1.6 volume=2679816.875 peak=350 ppm1=7.863 ppm2=3.014 assign ( resid 84 and name H ) ( resid 84 and name HA ) 3.0 1.3 1.5 volume=4249011.125 peak=351 ppm1=7.867 ppm2=4.034 assign ( resid 84 and name H ) ( resid 83 and name H ) 3.4 1.7 1.7 volume=2092499.500 peak=352 ppm1=7.868 ppm2=7.621 assign ( resid 84 and name H ) ( resid 85 and name H ) 3.2 1.5 1.6 volume=2723163.812 peak=353 ppm1=7.869 ppm2=8.696 assign ( resid 85 and name H ) ( resid 84 and name H ) 3.6 1.8 1.8 volume=1345517.688 peak=354 ppm1=8.707 ppm2=7.865 assign ( resid 85 and name H ) ( resid 85 and name HA ) 3.5 1.7 1.7 volume=1785067.688 peak=355 ppm1=8.710 ppm2=3.983 assign ( resid 85 and name H ) ( resid 85 and name HB3 ) 3.6 1.8 1.8 volume=1461039.062 peak=356 ppm1=8.710 ppm2=1.281 assign ( resid 86 and name H ) ( resid 87 and name H ) 3.3 1.5 1.6 volume=2689058.125 peak=357 ppm1=8.671 ppm2=7.639 assign ( resid 86 and name H ) ( resid 85 and name HA ) 4.6 2.3 1.4 volume=331618.812 peak=358 ppm1=8.667 ppm2=3.975 assign ( resid 86 and name H ) ( resid 86 and name HA ) 3.2 1.4 1.6 volume=3143892.500 peak=359 ppm1=8.671 ppm2=3.669 assign ( resid 86 and name H ) ( resid 86 and name HB3 ) 2.6 0.8 1.3 volume=11167542.875 peak=360 ppm1=8.671 ppm2=2.125 assign ( resid 86 and name H ) ( resid 85 and name HB3 ) 4.1 2.1 1.9 volume=665272.438 peak=361 ppm1=8.671 ppm2=1.276 assign ( resid 87 and name H ) ( resid 86 and name H ) 3.3 1.6 1.7 volume=2360714.938 peak=362 ppm1=7.647 ppm2=8.676 assign ( resid 87 and name H ) ( resid 87 and name HA ) 3.1 1.4 1.5 volume=3714550.562 peak=363 ppm1=7.647 ppm2=3.946 assign ( resid 87 and name H ) ( resid 87 and name HB2 ) 2.7 1.0 1.4 volume=7607103.375 peak=364 ppm1=7.647 ppm2=1.995 assign ( resid 88 and name H ) ( resid 89 and name H ) 3.2 1.5 1.6 volume=2704913.875 peak=365 ppm1=7.795 ppm2=8.561 assign ( resid 88 and name H ) ( resid 87 and name H ) 3.1 1.4 1.6 volume=3542326.562 peak=366 ppm1=7.794 ppm2=7.637 assign ( resid 88 and name H ) ( resid 88 and name HA ) 2.9 1.2 1.5 volume=5303618.125 peak=367 ppm1=7.794 ppm2=4.012 assign ( resid 88 and name H ) ( resid 88 and name HB3 ) 2.8 1.1 1.4 volume=6292489.750 peak=368 ppm1=7.797 ppm2=2.253 assign ( resid 88 and name H ) ( resid 87 and name HB2 ) 3.1 1.4 1.6 volume=3346561.312 peak=369 ppm1=7.793 ppm2=1.995 assign ( resid 89 and name H ) ( resid 90 and name H ) 2.9 1.2 1.5 volume=5107580.875 peak=370 ppm1=8.565 ppm2=7.807 assign ( resid 89 and name H ) ( resid 88 and name HA ) 4.3 2.2 1.7 volume=488806.750 peak=371 ppm1=8.569 ppm2=4.004 assign ( resid 89 and name H ) ( resid 89 and name HA ) 3.5 1.8 1.8 volume=1678705.062 peak=372 ppm1=8.568 ppm2=3.793 assign ( resid 89 and name H ) ( resid 88 and name HB3 ) 3.2 1.5 1.6 volume=2706148.188 peak=373 ppm1=8.563 ppm2=2.241 assign ( resid 89 and name H ) ( resid 88 and name HB2 ) 2.9 1.1 1.4 volume=5780740.938 peak=374 ppm1=8.562 ppm2=2.033 assign ( resid 90 and name H ) ( resid 89 and name H ) 3.3 1.6 1.6 volume=2466732.688 peak=375 ppm1=7.820 ppm2=8.565 assign ( resid 90 and name H ) ( resid 91 and name H ) 3.3 1.6 1.6 volume=2594978.125 peak=376 ppm1=7.823 ppm2=7.657 assign ( resid 90 and name H ) ( resid 90 and name HA ) 3.1 1.4 1.6 volume=3469188.250 peak=377 ppm1=7.822 ppm2=3.864 assign ( resid 90 and name H ) ( resid 89 and name HB ) 3.4 1.7 1.7 volume=1971474.438 peak=378 ppm1=7.819 ppm2=2.029 assign ( resid 91 and name H ) ( resid 92 and name H ) 2.8 1.1 1.4 volume=6559968.938 peak=379 ppm1=7.663 ppm2=7.843 assign ( resid 91 and name H ) ( resid 91 and name HA ) 3.1 1.3 1.5 volume=3806527.375 peak=380 ppm1=7.663 ppm2=4.061 assign ( resid 91 and name H ) ( resid 90 and name HA ) 4.4 2.2 1.6 volume=411441.688 peak=381 ppm1=7.662 ppm2=3.875 assign ( resid 91 and name H ) ( resid 91 and name HB2 ) 2.7 1.0 1.3 volume=8334389.875 peak=382 ppm1=7.666 ppm2=1.792 assign ( resid 92 and name H ) ( resid 93 and name H ) 3.7 1.9 1.9 volume=1202175.625 peak=383 ppm1=7.846 ppm2=8.088 assign ( resid 92 and name H ) ( resid 91 and name H ) 3.3 1.6 1.6 volume=2479835.938 peak=384 ppm1=7.850 ppm2=7.662 assign ( resid 92 and name H ) ( resid 92 and name HA ) 3.4 1.6 1.7 volume=2200535.688 peak=385 ppm1=7.848 ppm2=4.513 assign ( resid 92 and name H ) ( resid 92 and name HB3 ) 3.2 1.5 1.6 volume=2795772.125 peak=386 ppm1=7.846 ppm2=3.263 assign ( resid 92 and name H ) ( resid 92 and name HB2 ) 3.1 1.4 1.5 volume=3590489.688 peak=387 ppm1=7.848 ppm2=3.032 assign ( resid 93 and name H ) ( resid 92 and name H ) 3.8 1.9 1.9 volume=1057186.000 peak=388 ppm1=8.074 ppm2=7.863 assign ( resid 93 and name H ) ( resid 93 and name HA ) 3.4 1.7 1.7 volume=2057613.062 peak=389 ppm1=8.077 ppm2=4.028 assign ( resid 93 and name H ) ( resid 92 and name HA ) 3.8 1.9 1.9 volume=1050369.250 peak=390 ppm1=8.077 ppm2=4.520 assign ( resid 93 and name H ) ( resid 92 and name HB3 ) 4.1 2.0 1.9 volume=681254.875 peak=391 ppm1=8.072 ppm2=3.258 assign ( resid 93 and name H ) ( resid 92 and name HB2 ) 4.6 2.3 1.4 volume=318657.875 peak=392 ppm1=8.081 ppm2=3.042 assign ( resid 93 and name H ) ( resid 93 and name HG3 ) 3.4 1.7 1.7 volume=1910922.125 peak=393 ppm1=8.077 ppm2=1.599 assign ( resid 94 and name H ) ( resid 94 and name HA ) 3.5 1.7 1.7 volume=1821164.562 peak=394 ppm1=7.944 ppm2=4.272 assign ( resid 94 and name H ) ( resid 93 and name HA ) 3.9 1.9 1.9 volume=942429.500 peak=395 ppm1=7.945 ppm2=4.042 assign ( resid 94 and name H ) ( resid 93 and name HB2 ) 4.0 2.0 2.0 volume=787685.312 peak=396 ppm1=7.943 ppm2=1.981 assign ( resid 94 and name H ) ( resid 94 and name HG1 ) 4.0 2.0 2.0 volume=768555.875 peak=397 ppm1=7.944 ppm2=1.285 assign ( resid 95 and name H ) ( resid 95 and name HA ) 3.3 1.6 1.7 volume=2345375.062 peak=398 ppm1=7.884 ppm2=4.271 assign ( resid 95 and name H ) ( resid 95 and name HB3 ) 3.4 1.7 1.7 volume=2088298.500 peak=399 ppm1=7.881 ppm2=1.877 assign ( resid 96 and name H ) ( resid 96 and name HA ) 3.2 1.5 1.6 volume=3061614.000 peak=400 ppm1=7.860 ppm2=4.060 assign ( resid 96 and name H ) ( resid 96 and name HB ) 2.7 1.0 1.4 volume=7489073.188 peak=401 ppm1=7.868 ppm2=1.846 assign ( resid 96 and name H ) ( resid 96 and name HD1# ) 4.3 2.2 1.7 volume=482072.062 peak=402 ppm1=7.863 ppm2=0.836 assign ( resid 98 and name H ) ( resid 98 and name HA ) 4.4 2.2 1.6 volume=434749.250 peak=403 ppm1=8.096 ppm2=4.276 assign ( resid 99 and name H ) ( resid 99 and name HA ) 3.1 1.4 1.6 volume=3285480.875 peak=404 ppm1=8.310 ppm2=4.317 assign ( resid 103 and name H ) ( resid 103 and name HA ) 3.2 1.5 1.6 volume=2731859.938 peak=405 ppm1=8.311 ppm2=4.323 assign ( resid 104 and name H ) ( resid 104 and name HA3 ) 4.1 2.1 1.9 volume=645016.500 peak=406 ppm1=8.446 ppm2=3.958 assign ( resid 108 and name H ) ( resid 107 and name HA ) 2.9 1.2 1.5 volume=4947806.875 peak=407 ppm1=7.972 ppm2=4.235 assign ( resid 108 and name H ) ( resid 108 and name HA ) 4.6 2.3 1.4 volume=332643.750 peak=408 ppm1=7.972 ppm2=4.033 assign ( resid 108 and name H ) ( resid 108 and name HB ) 3.3 1.6 1.7 volume=2332461.938 peak=409 ppm1=7.972 ppm2=1.958 assign ( resid 108 and name H ) ( resid 108 and name HG1# ) 3.6 1.8 1.8 volume=1353371.812 peak=410 ppm1=7.971 ppm2=0.849 assign ( resid 109 and name H ) ( resid 109 and name HB3 ) 3.9 2.0 2.0 volume=860382.562 peak=411 ppm1=8.201 ppm2=3.000 assign ( resid 109 and name H ) ( resid 108 and name HA ) 3.3 1.5 1.6 volume=2646200.938 peak=412 ppm1=8.214 ppm2=4.033 assign ( resid 110 and name H ) ( resid 110 and name HA ) 4.8 2.4 1.2 volume=249029.125 peak=413 ppm1=7.972 ppm2=4.032 assign ( resid 110 and name H ) ( resid 110 and name HB ) 3.9 1.9 1.9 volume=965002.562 peak=414 ppm1=7.968 ppm2=1.967 assign ( resid 110 and name H ) ( resid 110 and name HG1# ) 3.7 1.8 1.8 volume=1239840.625 peak=415 ppm1=7.970 ppm2=0.860 assign ( resid 71 and name HD22 ) ( resid 71 and name HB3 ) 3.3 1.6 1.6 volume=2519109.750 peak=416 ppm1=7.812 ppm2=2.531 assign ( resid 71 and name HD21 ) ( resid 71 and name HB3 ) 3.5 1.7 1.7 volume=1743969.250 peak=417 ppm1=7.087 ppm2=2.527 assign ( resid 82 and name HD21 ) ( resid 82 and name HB3 ) 4.0 2.0 2.0 volume=725266.562 peak=418 ppm1=7.325 ppm2=3.025 assign ( resid 82 and name HD22 ) ( resid 82 and name HB3 ) 4.2 2.1 1.8 volume=598249.250 peak=419 ppm1=6.240 ppm2=3.032 assign ( resid 82 and name HD21 ) ( resid 82 and name HD22 ) 2.6 0.9 1.3 volume=10536941.750 peak=420 ppm1=7.330 ppm2=6.247 assign ( resid 82 and name HD22 ) ( resid 82 and name HD21 ) 2.6 0.9 1.3 volume=9789822.688 peak=421 ppm1=6.236 ppm2=7.336 assign ( resid 97 and name HD22 ) ( resid 97 and name HA ) 2.6 0.8 1.3 volume=11260305.938 peak=422 ppm1=7.535 ppm2=4.699 assign ( resid 97 and name HD22 ) ( resid 97 and name HD21 ) 2.5 0.8 1.3 volume=12594677.062 peak=423 ppm1=7.538 ppm2=6.803 assign ( resid 62 and name HD22 ) ( resid 62 and name HA ) 2.6 0.9 1.3 volume=10938469.500 peak=424 ppm1=6.977 ppm2=4.703 assign ( resid 62 and name HD21 ) ( resid 62 and name HB2 ) 4.0 2.0 2.0 volume=761043.312 peak=425 ppm1=7.583 ppm2=2.879 assign ( resid 62 and name HD21 ) ( resid 62 and name HA ) 2.5 0.8 1.2 volume=13081403.562 peak=426 ppm1=7.581 ppm2=4.708 assign ( resid 62 and name HD21 ) ( resid 62 and name HD22 ) 2.8 1.1 1.4 volume=6594159.375 peak=427 ppm1=7.579 ppm2=6.972 assign ( resid 62 and name HD22 ) ( resid 62 and name HD21 ) 2.8 1.1 1.4 volume=5947574.250 peak=428 ppm1=6.976 ppm2=7.591 assign ( resid 49 and name HD22 ) ( resid 49 and name HB3 ) 3.8 1.9 1.9 volume=1038692.250 peak=429 ppm1=7.373 ppm2=2.912 assign ( resid 49 and name HD22 ) ( resid 49 and name HD21 ) 2.6 0.9 1.3 volume=9568426.875 peak=430 ppm1=7.369 ppm2=6.946 assign ( resid 49 and name HD21 ) ( resid 49 and name HD22 ) 2.6 0.9 1.3 volume=9365964.438 peak=431 ppm1=6.942 ppm2=7.372 assign ( resid 7 and name H ) ( resid 43 and name HA ) 3.8 1.9 1.9 volume=1114389.875 peak=432 ppm1=9.135 ppm2=5.350 assign ( resid 15 and name H ) ( resid 14 and name HB ) 3.5 1.8 1.8 volume=1669003.625 peak=433 ppm1=8.813 ppm2=4.151 assign ( resid 19 and name H ) ( resid 18 and name HB2 ) 3.1 1.4 1.6 volume=3284611.938 peak=434 ppm1=8.609 ppm2=1.823 assign ( resid 21 and name H ) ( resid 17 and name HG2# ) 3.2 1.5 1.6 volume=2764500.062 peak=435 ppm1=8.153 ppm2=0.759 assign ( resid 27 and name H ) ( resid 27 and name HD3 ) 3.3 1.6 1.6 volume=2515107.500 peak=436 ppm1=7.079 ppm2=1.740 assign ( resid 27 and name H ) ( resid 27 and name HB2 ) 2.8 1.1 1.4 volume=6661958.500 peak=437 ppm1=7.082 ppm2=1.950 assign ( resid 40 and name H ) ( resid 4 and name HA ) 3.5 1.8 1.8 volume=1691550.688 peak=438 ppm1=8.397 ppm2=4.937 assign ( resid 41 and name H ) ( resid 57 and name H ) 4.0 2.0 2.0 volume=730648.062 peak=439 ppm1=9.082 ppm2=8.875 assign ( resid 42 and name H ) ( resid 6 and name HA ) 3.8 1.9 1.9 volume=1024741.750 peak=440 ppm1=9.319 ppm2=4.921 assign ( resid 25 and name H ) ( resid 24 and name H ) 3.7 1.9 1.9 volume=1167104.312 peak=441 ppm1=8.272 ppm2=7.895 assign ( resid 25 and name H ) ( resid 25 and name HA ) 3.4 1.7 1.7 volume=1894863.750 peak=442 ppm1=8.274 ppm2=4.092 assign ( resid 25 and name H ) ( resid 25 and name HB ) 3.4 1.7 1.7 volume=2097335.938 peak=443 ppm1=8.269 ppm2=2.125 assign ( resid 25 and name H ) ( resid 24 and name HB2 ) 3.0 1.3 1.5 volume=4234339.000 peak=444 ppm1=8.270 ppm2=1.514 assign ( resid 25 and name H ) ( resid 25 and name HG2# ) 3.7 1.8 1.8 volume=1302788.750 peak=445 ppm1=8.273 ppm2=0.982 assign ( resid 46 and name H ) ( resid 44 and name HG1# ) 4.2 2.1 1.8 volume=566825.938 peak=446 ppm1=8.270 ppm2=0.807 assign ( resid 54 and name H ) ( resid 70 and name HA ) 4.0 2.0 2.0 volume=751439.625 peak=447 ppm1=8.999 ppm2=5.450 assign ( resid 55 and name H ) ( resid 43 and name H ) 4.0 2.0 2.0 volume=734850.438 peak=448 ppm1=9.042 ppm2=9.386 assign ( resid 61 and name H ) ( resid 60 and name HB3 ) 3.2 1.4 1.6 volume=3152189.375 peak=449 ppm1=8.124 ppm2=1.557 assign ( resid 75 and name H ) ( resid 75 and name HE# ) 3.7 1.8 1.8 volume=1308401.125 peak=450 ppm1=7.472 ppm2=6.299 assign ( resid 81 and name H ) ( resid 80 and name HB2 ) 3.4 1.6 1.7 volume=2211225.312 peak=451 ppm1=8.607 ppm2=1.559 assign ( resid 86 and name H ) ( resid 28 and name HD1# ) 3.4 1.6 1.7 volume=2215269.188 peak=452 ppm1=8.676 ppm2=0.940 assign ( resid 97 and name HD21 ) ( resid 97 and name HD22 ) 2.4 0.7 1.2 volume=15375162.938 peak=453 ppm1=6.799 ppm2=7.538 assign ( resid 99 and name H ) ( resid 98 and name HB3 ) 3.6 1.8 1.8 volume=1419174.500 peak=454 ppm1=8.310 ppm2=1.933 assign ( resid 2 and name H ) ( resid 2 and name HA ) 3.5 1.7 1.7 volume=1794545.188 peak=455 ppm1=8.801 ppm2=4.318 assign ( resid 2 and name H ) ( resid 3 and name HG2 ) 3.3 1.6 1.7 volume=2358332.750 peak=456 ppm1=8.800 ppm2=1.526 assign ( resid 2 and name H ) ( resid 2 and name HD1# ) 4.2 2.1 1.8 volume=599173.125 peak=457 ppm1=8.797 ppm2=0.671 assign ( resid 3 and name H ) ( resid 39 and name HA ) 3.2 1.5 1.6 volume=2905545.750 peak=458 ppm1=8.133 ppm2=4.495 assign ( resid 3 and name H ) ( resid 2 and name HB ) 3.5 1.8 1.8 volume=1612197.875 peak=459 ppm1=8.132 ppm2=1.504 assign ( resid 3 and name H ) ( resid 39 and name HG2# ) 4.0 2.0 2.0 volume=741618.062 peak=460 ppm1=8.128 ppm2=0.715 assign ( resid 5 and name H ) ( resid 41 and name HA ) 3.7 1.9 1.9 volume=1201951.062 peak=461 ppm1=8.784 ppm2=5.088 assign ( resid 5 and name H ) ( resid 39 and name HG2# ) 4.3 2.2 1.7 volume=476126.812 peak=462 ppm1=8.786 ppm2=0.726 assign ( resid 5 and name H ) ( resid 40 and name HB# ) 4.6 2.3 1.4 volume=347403.438 peak=463 ppm1=8.787 ppm2=0.690 assign ( resid 5 and name H ) ( resid 39 and name HG1# ) 5.8 2.9 0.2 volume=85612.312 peak=464 ppm1=8.784 ppm2=0.383 assign ( resid 6 and name H ) ( resid 5 and name HB2 ) 3.1 1.4 1.5 volume=3738940.812 peak=465 ppm1=8.604 ppm2=1.731 assign ( resid 6 and name H ) ( resid 5 and name H ) 4.2 2.1 1.8 volume=542005.312 peak=466 ppm1=8.600 ppm2=8.781 assign ( resid 8 and name H ) ( resid 13 and name HG2# ) 4.7 2.4 1.3 volume=278516.062 peak=467 ppm1=8.683 ppm2=0.760 assign ( resid 8 and name H ) ( resid 7 and name HB3 ) 4.9 2.5 1.1 volume=223631.750 peak=468 ppm1=8.691 ppm2=3.247 assign ( resid 9 and name H ) ( resid 45 and name HA ) 4.2 2.1 1.8 volume=592652.688 peak=469 ppm1=8.668 ppm2=4.941 assign ( resid 9 and name H ) ( resid 9 and name HB2 ) 4.2 2.1 1.8 volume=550582.875 peak=470 ppm1=8.674 ppm2=2.722 assign ( resid 9 and name H ) ( resid 44 and name HG1# ) 4.3 2.2 1.7 volume=473238.938 peak=471 ppm1=8.674 ppm2=0.772 assign ( resid 10 and name H ) ( resid 10 and name HB3 ) 4.8 2.4 1.2 volume=273544.875 peak=472 ppm1=8.436 ppm2=2.888 assign ( resid 11 and name H ) ( resid 10 and name HA ) 3.9 2.0 2.0 volume=876572.500 peak=473 ppm1=7.576 ppm2=4.379 assign ( resid 11 and name H ) ( resid 11 and name HB3 ) 4.6 2.3 1.4 volume=350822.375 peak=474 ppm1=7.578 ppm2=1.688 assign ( resid 11 and name H ) ( resid 11 and name HB2 ) 4.6 2.3 1.4 volume=334037.250 peak=475 ppm1=7.563 ppm2=1.507 assign ( resid 12 and name H ) ( resid 11 and name HB2 ) 4.3 2.1 1.7 volume=517962.875 peak=476 ppm1=8.171 ppm2=1.505 assign ( resid 12 and name H ) ( resid 11 and name HB3 ) 4.3 2.1 1.7 volume=526782.812 peak=477 ppm1=8.170 ppm2=1.677 assign ( resid 12 and name H ) ( resid 10 and name HB3 ) 4.5 2.3 1.5 volume=380087.125 peak=478 ppm1=8.162 ppm2=2.878 assign ( resid 12 and name H ) ( resid 10 and name HB2 ) 4.7 2.3 1.3 volume=306288.250 peak=479 ppm1=8.162 ppm2=2.960 assign ( resid 13 and name H ) ( resid 13 and name HG12 ) 4.0 2.0 2.0 volume=772713.875 peak=480 ppm1=8.531 ppm2=1.409 assign ( resid 13 and name H ) ( resid 13 and name HG13 ) 4.2 2.1 1.8 volume=555368.062 peak=481 ppm1=8.531 ppm2=1.236 assign ( resid 13 and name H ) ( resid 13 and name HG2# ) 4.7 2.4 1.3 volume=276343.750 peak=482 ppm1=8.535 ppm2=0.758 assign ( resid 16 and name H ) ( resid 14 and name HB ) 3.6 1.8 1.8 volume=1352056.688 peak=483 ppm1=8.154 ppm2=4.126 assign ( resid 16 and name H ) ( resid 15 and name HA ) 4.6 2.3 1.4 volume=345743.812 peak=484 ppm1=8.160 ppm2=4.304 assign ( resid 16 and name H ) ( resid 14 and name HA ) 5.9 3.0 0.1 volume=73646.500 peak=485 ppm1=8.156 ppm2=4.419 assign ( resid 16 and name H ) ( resid 18 and name H ) 4.1 2.1 1.9 volume=648360.125 peak=486 ppm1=8.151 ppm2=8.334 assign ( resid 17 and name H ) ( resid 16 and name H ) 4.6 2.3 1.4 volume=323153.062 peak=487 ppm1=7.368 ppm2=8.165 assign ( resid 17 and name H ) ( resid 16 and name HA ) 5.5 2.8 0.5 volume=110058.125 peak=488 ppm1=7.354 ppm2=4.178 assign ( resid 17 and name H ) ( resid 17 and name HD1# ) 3.9 2.0 2.0 volume=897209.000 peak=489 ppm1=7.370 ppm2=0.655 assign ( resid 18 and name H ) ( resid 18 and name HB3 ) 2.9 1.2 1.5 volume=5237654.062 peak=490 ppm1=8.336 ppm2=1.725 assign ( resid 18 and name H ) ( resid 18 and name HB2 ) 2.8 1.1 1.4 volume=6544001.000 peak=491 ppm1=8.335 ppm2=1.842 assign ( resid 18 and name H ) ( resid 15 and name HA ) 3.8 1.9 1.9 volume=1038500.062 peak=492 ppm1=8.334 ppm2=4.304 assign ( resid 18 and name H ) ( resid 16 and name H ) 6.0 3.0 0.0 volume=10539.000 peak=493 ppm1=8.334 ppm2=8.168 assign ( resid 19 and name H ) ( resid 15 and name HA ) 3.2 1.4 1.6 volume=3179363.062 peak=494 ppm1=8.612 ppm2=4.303 assign ( resid 19 and name H ) ( resid 16 and name HA ) 4.3 2.1 1.7 volume=511500.375 peak=495 ppm1=8.612 ppm2=4.181 assign ( resid 19 and name H ) ( resid 18 and name HA ) 5.5 2.7 0.5 volume=116198.250 peak=496 ppm1=8.612 ppm2=3.570 assign ( resid 19 and name H ) ( resid 19 and name HB2 ) 3.1 1.4 1.5 volume=3785798.000 peak=497 ppm1=8.610 ppm2=2.786 assign ( resid 19 and name H ) ( resid 18 and name HB3 ) 3.3 1.6 1.7 volume=2356897.562 peak=498 ppm1=8.611 ppm2=1.730 assign ( resid 20 and name H ) ( resid 19 and name HB2 ) 3.9 1.9 1.9 volume=919719.688 peak=499 ppm1=7.825 ppm2=2.785 assign ( resid 20 and name H ) ( resid 19 and name HA ) 4.1 2.1 1.9 volume=622142.250 peak=500 ppm1=7.836 ppm2=4.311 assign ( resid 20 and name H ) ( resid 22 and name H ) 2.6 0.8 1.3 volume=11114310.312 peak=501 ppm1=7.822 ppm2=7.886 assign ( resid 22 and name H ) ( resid 22 and name HB2 ) 3.0 1.3 1.5 volume=4417546.500 peak=502 ppm1=7.889 ppm2=1.764 assign ( resid 22 and name H ) ( resid 21 and name HA ) 5.7 2.8 0.3 volume=95025.812 peak=503 ppm1=7.888 ppm2=3.269 assign ( resid 22 and name H ) ( resid 19 and name HA ) 4.5 2.2 1.5 volume=385226.500 peak=504 ppm1=7.890 ppm2=4.320 assign ( resid 22 and name H ) ( resid 20 and name H ) 2.4 0.7 1.2 volume=15080386.688 peak=505 ppm1=7.881 ppm2=7.821 assign ( resid 22 and name H ) ( resid 21 and name H ) 3.1 1.4 1.6 volume=3287680.188 peak=506 ppm1=7.886 ppm2=8.134 assign ( resid 23 and name H ) ( resid 24 and name H ) 2.9 1.2 1.5 volume=5244825.812 peak=507 ppm1=8.171 ppm2=7.881 assign ( resid 23 and name H ) ( resid 20 and name HA ) 4.3 2.2 1.7 volume=477110.312 peak=508 ppm1=8.170 ppm2=4.108 assign ( resid 23 and name H ) ( resid 22 and name HB2 ) 3.3 1.6 1.6 volume=2543421.688 peak=509 ppm1=8.169 ppm2=1.763 assign ( resid 24 and name H ) ( resid 21 and name HA ) 6.0 3.0 0.0 volume=47429.938 peak=510 ppm1=7.905 ppm2=3.270 assign ( resid 24 and name H ) ( resid 23 and name HA ) 4.5 2.3 1.5 volume=376664.875 peak=511 ppm1=7.896 ppm2=3.917 assign ( resid 25 and name H ) ( resid 24 and name HA ) 3.5 1.8 1.8 volume=1601728.875 peak=512 ppm1=8.272 ppm2=4.028 assign ( resid 25 and name H ) ( resid 21 and name HA ) 4.9 2.5 1.1 volume=223649.188 peak=513 ppm1=8.273 ppm2=3.293 assign ( resid 25 and name H ) ( resid 28 and name HD1# ) 3.8 1.9 1.9 volume=1121967.250 peak=514 ppm1=8.270 ppm2=0.940 assign ( resid 26 and name H ) ( resid 25 and name HG2# ) 4.8 2.4 1.2 volume=251866.375 peak=515 ppm1=7.678 ppm2=0.996 assign ( resid 26 and name H ) ( resid 23 and name HA ) 3.3 1.6 1.7 volume=2331148.438 peak=516 ppm1=7.667 ppm2=3.886 assign ( resid 26 and name H ) ( resid 24 and name H ) 4.4 2.2 1.6 volume=423748.375 peak=517 ppm1=7.677 ppm2=7.880 assign ( resid 28 and name H ) ( resid 28 and name HD1# ) 4.1 2.1 1.9 volume=637470.812 peak=518 ppm1=8.093 ppm2=0.964 assign ( resid 28 and name H ) ( resid 28 and name HG ) 3.4 1.7 1.7 volume=2078306.312 peak=519 ppm1=8.099 ppm2=1.560 assign ( resid 28 and name H ) ( resid 27 and name HB2 ) 2.9 1.2 1.5 volume=5107093.125 peak=520 ppm1=8.101 ppm2=1.939 assign ( resid 28 and name H ) ( resid 28 and name HB3 ) 2.9 1.2 1.4 volume=5607648.750 peak=521 ppm1=8.102 ppm2=1.968 assign ( resid 28 and name H ) ( resid 25 and name HA ) 3.8 1.9 1.9 volume=1014182.625 peak=522 ppm1=8.097 ppm2=4.090 assign ( resid 28 and name H ) ( resid 28 and name HA ) 3.3 1.6 1.7 volume=2419814.062 peak=523 ppm1=8.102 ppm2=4.192 assign ( resid 28 and name H ) ( resid 27 and name HA ) 3.3 1.6 1.7 volume=2283444.438 peak=524 ppm1=8.103 ppm2=4.253 assign ( resid 29 and name H ) ( resid 26 and name HA3 ) 4.0 2.0 2.0 volume=783820.812 peak=525 ppm1=7.396 ppm2=4.287 assign ( resid 29 and name H ) ( resid 29 and name HB3 ) 2.9 1.2 1.5 volume=4905438.500 peak=526 ppm1=7.390 ppm2=2.047 assign ( resid 29 and name H ) ( resid 28 and name HB3 ) 2.9 1.2 1.5 volume=4862509.500 peak=527 ppm1=7.391 ppm2=1.961 assign ( resid 29 and name H ) ( resid 28 and name HG ) 4.8 2.4 1.2 volume=264183.062 peak=528 ppm1=7.398 ppm2=1.557 assign ( resid 30 and name H ) ( resid 29 and name HB3 ) 3.9 1.9 1.9 volume=964327.188 peak=529 ppm1=7.234 ppm2=2.040 assign ( resid 30 and name H ) ( resid 29 and name HA ) 5.6 2.8 0.4 volume=106060.812 peak=530 ppm1=7.227 ppm2=3.226 assign ( resid 30 and name H ) ( resid 27 and name HA ) 4.3 2.2 1.7 volume=481605.250 peak=531 ppm1=7.231 ppm2=4.224 assign ( resid 32 and name H ) ( resid 31 and name HB2 ) 3.2 1.5 1.6 volume=2907052.750 peak=532 ppm1=7.679 ppm2=3.088 assign ( resid 32 and name H ) ( resid 29 and name HA ) 3.2 1.5 1.6 volume=2928910.312 peak=533 ppm1=7.670 ppm2=3.218 assign ( resid 32 and name H ) ( resid 30 and name HA ) 3.7 1.8 1.8 volume=1268695.500 peak=534 ppm1=7.675 ppm2=4.071 assign ( resid 32 and name H ) ( resid 31 and name H ) 2.2 0.5 1.1 volume=29764919.062 peak=535 ppm1=7.678 ppm2=7.736 assign ( resid 34 and name H ) ( resid 33 and name HA ) 3.7 1.9 1.9 volume=1148359.188 peak=536 ppm1=8.755 ppm2=4.518 assign ( resid 35 and name H ) ( resid 33 and name HA ) 3.2 1.5 1.6 volume=2889263.312 peak=537 ppm1=7.736 ppm2=4.534 assign ( resid 35 and name H ) ( resid 34 and name H ) 4.8 2.4 1.2 volume=270543.062 peak=538 ppm1=7.736 ppm2=8.750 assign ( resid 37 and name H ) ( resid 35 and name HA ) 3.3 1.6 1.7 volume=2342138.500 peak=539 ppm1=8.113 ppm2=4.462 assign ( resid 37 and name H ) ( resid 36 and name HB3 ) 5.4 2.7 0.6 volume=131401.312 peak=540 ppm1=8.111 ppm2=2.241 assign ( resid 37 and name H ) ( resid 61 and name HB3 ) 4.2 2.1 1.8 volume=611003.062 peak=541 ppm1=8.118 ppm2=1.826 assign ( resid 37 and name H ) ( resid 35 and name HG1# ) 4.3 2.1 1.7 volume=509926.312 peak=542 ppm1=8.111 ppm2=0.912 assign ( resid 38 and name H ) ( resid 35 and name HG1# ) 4.5 2.2 1.5 volume=400465.625 peak=543 ppm1=8.130 ppm2=0.917 assign ( resid 38 and name H ) ( resid 2 and name HA ) 3.3 1.6 1.6 volume=2517402.500 peak=544 ppm1=8.126 ppm2=4.319 assign ( resid 38 and name H ) ( resid 39 and name H ) 2.5 0.8 1.2 volume=13185232.062 peak=545 ppm1=8.135 ppm2=8.232 assign ( resid 39 and name H ) ( resid 38 and name H ) 2.8 1.1 1.4 volume=6119844.312 peak=546 ppm1=8.228 ppm2=8.137 assign ( resid 39 and name H ) ( resid 60 and name HA ) 3.0 1.3 1.5 volume=4136172.375 peak=547 ppm1=8.232 ppm2=4.667 assign ( resid 39 and name H ) ( resid 39 and name HG1# ) 4.5 2.2 1.5 volume=389149.875 peak=548 ppm1=8.232 ppm2=0.387 assign ( resid 40 and name H ) ( resid 39 and name HG2# ) 3.0 1.3 1.5 volume=4009068.875 peak=549 ppm1=8.396 ppm2=0.731 assign ( resid 40 and name H ) ( resid 5 and name H ) 4.7 2.3 1.3 volume=310500.250 peak=550 ppm1=8.381 ppm2=8.801 assign ( resid 41 and name H ) ( resid 58 and name HA ) 3.6 1.8 1.8 volume=1537417.812 peak=551 ppm1=9.077 ppm2=5.044 assign ( resid 41 and name H ) ( resid 39 and name HG2# ) 3.6 1.8 1.8 volume=1491298.938 peak=552 ppm1=9.088 ppm2=0.725 assign ( resid 42 and name H ) ( resid 6 and name HG2# ) 4.5 2.3 1.5 volume=366878.062 peak=553 ppm1=9.313 ppm2=0.712 assign ( resid 42 and name H ) ( resid 42 and name HA ) 2.8 1.1 1.4 volume=6222443.000 peak=554 ppm1=9.315 ppm2=5.126 assign ( resid 42 and name H ) ( resid 7 and name H ) 4.7 2.3 1.3 volume=311922.188 peak=555 ppm1=9.316 ppm2=9.123 assign ( resid 43 and name H ) ( resid 56 and name HA ) 3.4 1.6 1.7 volume=2167926.812 peak=556 ppm1=9.377 ppm2=5.353 assign ( resid 43 and name H ) ( resid 55 and name HB3 ) 5.0 2.5 1.0 volume=202302.500 peak=557 ppm1=9.383 ppm2=2.126 assign ( resid 43 and name H ) ( resid 55 and name HB2 ) 3.7 1.8 1.8 volume=1250929.938 peak=558 ppm1=9.376 ppm2=1.957 assign ( resid 44 and name H ) ( resid 43 and name HG3 ) 4.7 2.4 1.3 volume=288491.438 peak=559 ppm1=8.506 ppm2=1.381 assign ( resid 44 and name H ) ( resid 43 and name HB2 ) 3.2 1.5 1.6 volume=2695737.438 peak=560 ppm1=8.499 ppm2=1.907 assign ( resid 44 and name H ) ( resid 8 and name HA2 ) 6.0 3.0 0.0 volume=9939.688 peak=561 ppm1=8.520 ppm2=3.763 assign ( resid 44 and name H ) ( resid 8 and name HA3 ) 3.7 1.8 1.8 volume=1302477.812 peak=562 ppm1=8.508 ppm2=4.693 assign ( resid 44 and name H ) ( resid 9 and name H ) 3.6 1.8 1.8 volume=1415421.000 peak=563 ppm1=8.508 ppm2=8.650 assign ( resid 45 and name H ) ( resid 53 and name H ) 2.4 0.7 1.2 volume=17209133.438 peak=564 ppm1=9.137 ppm2=9.198 assign ( resid 45 and name H ) ( resid 54 and name HA ) 2.8 1.1 1.4 volume=6043937.500 peak=565 ppm1=9.141 ppm2=5.067 assign ( resid 45 and name H ) ( resid 45 and name HA ) 2.9 1.2 1.5 volume=4941789.062 peak=566 ppm1=9.136 ppm2=4.925 assign ( resid 45 and name H ) ( resid 53 and name HB3 ) 5.1 2.6 0.9 volume=178658.188 peak=567 ppm1=9.131 ppm2=2.049 assign ( resid 45 and name H ) ( resid 44 and name HB ) 5.3 2.7 0.7 volume=141346.562 peak=568 ppm1=9.143 ppm2=1.885 assign ( resid 45 and name H ) ( resid 53 and name HB2 ) 4.0 2.0 2.0 volume=818755.812 peak=569 ppm1=9.141 ppm2=1.777 assign ( resid 45 and name H ) ( resid 54 and name HG2# ) 3.2 1.5 1.6 volume=2969417.562 peak=570 ppm1=9.139 ppm2=0.778 assign ( resid 46 and name H ) ( resid 45 and name HB2 ) 4.3 2.2 1.7 volume=478194.812 peak=571 ppm1=8.280 ppm2=1.647 assign ( resid 46 and name H ) ( resid 45 and name HB3 ) 4.7 2.4 1.3 volume=277385.625 peak=572 ppm1=8.278 ppm2=1.705 assign ( resid 46 and name H ) ( resid 46 and name HB ) 3.6 1.8 1.8 volume=1395874.625 peak=573 ppm1=8.272 ppm2=4.143 assign ( resid 46 and name H ) ( resid 46 and name HA ) 3.7 1.9 1.9 volume=1190266.812 peak=574 ppm1=8.270 ppm2=4.807 assign ( resid 50 and name H ) ( resid 49 and name HB3 ) 4.4 2.2 1.6 volume=417975.062 peak=575 ppm1=7.648 ppm2=2.951 assign ( resid 50 and name H ) ( resid 49 and name HA ) 2.8 1.1 1.4 volume=6951371.062 peak=576 ppm1=7.654 ppm2=4.774 assign ( resid 51 and name H ) ( resid 49 and name HA ) 2.7 1.0 1.4 volume=7961573.625 peak=577 ppm1=7.869 ppm2=4.770 assign ( resid 51 and name H ) ( resid 50 and name HB2 ) 3.9 1.9 1.9 volume=910451.125 peak=578 ppm1=7.879 ppm2=3.697 assign ( resid 52 and name H ) ( resid 46 and name HB ) 3.2 1.5 1.6 volume=2923764.750 peak=579 ppm1=8.054 ppm2=4.148 assign ( resid 52 and name H ) ( resid 72 and name HA ) 2.8 1.1 1.4 volume=6119745.625 peak=580 ppm1=8.050 ppm2=4.642 assign ( resid 53 and name H ) ( resid 45 and name H ) 2.7 0.9 1.3 volume=8840190.625 peak=581 ppm1=9.181 ppm2=9.126 assign ( resid 53 and name H ) ( resid 45 and name HB3 ) 3.9 2.0 2.0 volume=848474.125 peak=582 ppm1=9.174 ppm2=1.718 assign ( resid 53 and name H ) ( resid 45 and name HB2 ) 4.3 2.1 1.7 volume=525619.125 peak=583 ppm1=9.182 ppm2=1.668 assign ( resid 54 and name H ) ( resid 69 and name H ) 3.6 1.8 1.8 volume=1370066.812 peak=584 ppm1=9.004 ppm2=8.897 assign ( resid 55 and name H ) ( resid 56 and name H ) 2.4 0.6 1.2 volume=17992608.438 peak=585 ppm1=9.047 ppm2=8.973 assign ( resid 55 and name H ) ( resid 44 and name HA ) 2.8 1.1 1.4 volume=6734960.562 peak=586 ppm1=9.048 ppm2=5.015 assign ( resid 55 and name H ) ( resid 43 and name HB2 ) 4.0 2.0 2.0 volume=817581.500 peak=587 ppm1=9.042 ppm2=1.911 assign ( resid 55 and name H ) ( resid 56 and name HG2# ) 3.4 1.7 1.7 volume=1986224.938 peak=588 ppm1=9.045 ppm2=0.876 assign ( resid 55 and name H ) ( resid 42 and name HG2# ) 3.4 1.7 1.7 volume=1986224.938 peak=589 ppm1=9.045 ppm2=0.858 assign ( resid 56 and name H ) ( resid 55 and name HB2 ) 3.4 1.7 1.7 volume=2050129.312 peak=590 ppm1=8.995 ppm2=1.957 assign ( resid 56 and name H ) ( resid 56 and name HA ) 3.4 1.7 1.7 volume=2154788.750 peak=591 ppm1=8.994 ppm2=5.336 assign ( resid 56 and name H ) ( resid 67 and name H ) 3.0 1.3 1.5 volume=4397787.375 peak=592 ppm1=8.994 ppm2=8.857 assign ( resid 56 and name H ) ( resid 55 and name H ) 2.4 0.7 1.2 volume=16184636.375 peak=593 ppm1=8.994 ppm2=9.077 assign ( resid 57 and name H ) ( resid 57 and name HA ) 2.9 1.2 1.5 volume=4971881.375 peak=594 ppm1=8.858 ppm2=5.277 assign ( resid 57 and name H ) ( resid 42 and name HA ) 4.1 2.1 1.9 volume=637003.875 peak=595 ppm1=8.857 ppm2=5.120 assign ( resid 57 and name H ) ( resid 41 and name HB2 ) 6.0 3.0 0.0 volume=48302.875 peak=596 ppm1=8.864 ppm2=3.277 assign ( resid 57 and name H ) ( resid 41 and name HB3 ) 5.1 2.6 0.9 volume=170393.000 peak=597 ppm1=8.862 ppm2=3.062 assign ( resid 57 and name H ) ( resid 42 and name HG1# ) 3.9 2.0 2.0 volume=866776.562 peak=598 ppm1=8.858 ppm2=1.013 assign ( resid 57 and name H ) ( resid 57 and name HG1 ) 4.3 2.1 1.7 volume=507285.312 peak=599 ppm1=8.854 ppm2=1.092 assign ( resid 57 and name H ) ( resid 42 and name HG2# ) 3.3 1.6 1.7 volume=2394893.625 peak=600 ppm1=8.856 ppm2=0.855 assign ( resid 60 and name H ) ( resid 65 and name H ) 4.4 2.2 1.6 volume=425173.188 peak=601 ppm1=8.488 ppm2=8.300 assign ( resid 60 and name H ) ( resid 64 and name HA ) 2.6 0.9 1.3 volume=9848711.125 peak=602 ppm1=8.497 ppm2=4.683 assign ( resid 60 and name H ) ( resid 60 and name HA ) 2.7 1.0 1.4 volume=7351730.688 peak=603 ppm1=8.491 ppm2=4.642 assign ( resid 60 and name H ) ( resid 60 and name HB3 ) 4.3 2.1 1.7 volume=503886.688 peak=604 ppm1=8.490 ppm2=1.556 assign ( resid 61 and name H ) ( resid 60 and name HB2 ) 3.0 1.3 1.5 volume=4599750.500 peak=605 ppm1=8.123 ppm2=1.803 assign ( resid 61 and name H ) ( resid 60 and name HA ) 2.6 0.9 1.3 volume=10117482.000 peak=606 ppm1=8.120 ppm2=4.665 assign ( resid 63 and name H ) ( resid 62 and name HA ) 2.9 1.2 1.4 volume=5644816.938 peak=607 ppm1=7.157 ppm2=4.724 assign ( resid 63 and name H ) ( resid 60 and name HB2 ) 3.4 1.6 1.7 volume=2203017.000 peak=608 ppm1=7.159 ppm2=1.801 assign ( resid 63 and name H ) ( resid 60 and name HB3 ) 6.0 3.0 0.0 volume=30413.000 peak=609 ppm1=7.160 ppm2=1.558 assign ( resid 64 and name H ) ( resid 63 and name HG1# ) 5.0 2.5 1.0 volume=195079.188 peak=610 ppm1=8.393 ppm2=0.420 assign ( resid 64 and name H ) ( resid 64 and name HG2# ) 4.8 2.4 1.2 volume=271786.688 peak=611 ppm1=8.384 ppm2=0.943 assign ( resid 65 and name H ) ( resid 60 and name H ) 4.1 2.0 1.9 volume=696944.438 peak=612 ppm1=8.272 ppm2=8.489 assign ( resid 65 and name H ) ( resid 65 and name HA ) 3.6 1.8 1.8 volume=1436509.062 peak=613 ppm1=8.276 ppm2=4.584 assign ( resid 65 and name H ) ( resid 59 and name HA ) 3.0 1.3 1.5 volume=4470006.125 peak=614 ppm1=8.275 ppm2=4.725 assign ( resid 65 and name H ) ( resid 58 and name HB ) 3.6 1.8 1.8 volume=1487416.188 peak=615 ppm1=8.273 ppm2=1.896 assign ( resid 65 and name H ) ( resid 65 and name HG ) 3.3 1.6 1.7 volume=2416432.875 peak=616 ppm1=8.273 ppm2=1.846 assign ( resid 65 and name H ) ( resid 65 and name HD2# ) 3.9 2.0 2.0 volume=846436.812 peak=617 ppm1=8.274 ppm2=0.754 assign ( resid 66 and name H ) ( resid 81 and name HD1# ) 3.7 1.9 1.9 volume=1142979.938 peak=618 ppm1=8.642 ppm2=0.735 assign ( resid 66 and name H ) ( resid 65 and name HD2# ) 4.1 2.0 1.9 volume=681841.062 peak=619 ppm1=8.638 ppm2=0.763 assign ( resid 66 and name H ) ( resid 56 and name HG2# ) 4.5 2.2 1.5 volume=387610.500 peak=620 ppm1=8.659 ppm2=0.877 assign ( resid 66 and name H ) ( resid 65 and name HB3 ) 3.8 1.9 1.9 volume=1109550.625 peak=621 ppm1=8.647 ppm2=1.788 assign ( resid 66 and name H ) ( resid 65 and name HG ) 4.5 2.3 1.5 volume=378248.500 peak=622 ppm1=8.638 ppm2=1.853 assign ( resid 67 and name H ) ( resid 56 and name H ) 2.7 0.9 1.3 volume=8770359.438 peak=623 ppm1=8.865 ppm2=8.985 assign ( resid 67 and name H ) ( resid 66 and name HG2 ) 3.8 1.9 1.9 volume=1096015.562 peak=624 ppm1=8.857 ppm2=1.458 assign ( resid 67 and name H ) ( resid 81 and name HD1# ) 4.3 2.1 1.7 volume=535267.375 peak=625 ppm1=8.862 ppm2=0.741 assign ( resid 69 and name H ) ( resid 68 and name H ) 6.0 3.0 0.0 volume=63309.000 peak=626 ppm1=8.894 ppm2=8.547 assign ( resid 69 and name H ) ( resid 54 and name H ) 2.9 1.2 1.5 volume=5117830.562 peak=627 ppm1=8.888 ppm2=9.013 assign ( resid 69 and name H ) ( resid 67 and name HB# ) 5.9 3.0 0.1 volume=73301.875 peak=628 ppm1=8.907 ppm2=1.366 assign ( resid 70 and name H ) ( resid 70 and name HB3 ) 3.1 1.4 1.5 volume=3732901.375 peak=629 ppm1=8.548 ppm2=1.606 assign ( resid 70 and name H ) ( resid 71 and name H ) 5.8 2.9 0.2 volume=80524.125 peak=630 ppm1=8.560 ppm2=9.051 assign ( resid 71 and name H ) ( resid 53 and name HA ) 3.4 1.7 1.7 volume=2099415.000 peak=631 ppm1=9.050 ppm2=5.174 assign ( resid 72 and name H ) ( resid 71 and name HA ) 2.6 0.9 1.3 volume=9844784.250 peak=632 ppm1=8.731 ppm2=4.609 assign ( resid 72 and name H ) ( resid 72 and name HA ) 2.5 0.8 1.2 volume=13394404.938 peak=633 ppm1=8.727 ppm2=4.639 assign ( resid 73 and name H ) ( resid 72 and name HB2 ) 4.4 2.2 1.6 volume=458170.625 peak=634 ppm1=9.134 ppm2=2.765 assign ( resid 73 and name H ) ( resid 71 and name HB2 ) 2.9 1.2 1.4 volume=5456942.312 peak=635 ppm1=9.138 ppm2=2.565 assign ( resid 73 and name H ) ( resid 72 and name HB3 ) 2.9 1.2 1.4 volume=5420501.625 peak=636 ppm1=9.139 ppm2=2.525 assign ( resid 73 and name H ) ( resid 71 and name HB3 ) 2.9 1.2 1.4 volume=5536003.875 peak=637 ppm1=9.140 ppm2=2.510 assign ( resid 74 and name H ) ( resid 73 and name HB2 ) 5.4 2.7 0.6 volume=134365.000 peak=638 ppm1=8.507 ppm2=2.504 assign ( resid 74 and name H ) ( resid 73 and name HB3 ) 6.0 3.0 0.0 volume=49040.125 peak=639 ppm1=8.499 ppm2=2.925 assign ( resid 75 and name H ) ( resid 74 and name H ) 3.5 1.8 1.8 volume=1651227.500 peak=640 ppm1=7.472 ppm2=8.523 assign ( resid 75 and name H ) ( resid 73 and name HA ) 6.0 3.0 0.0 volume=69063.812 peak=641 ppm1=7.467 ppm2=4.795 assign ( resid 75 and name H ) ( resid 74 and name HA ) 3.5 1.8 1.8 volume=1651953.562 peak=642 ppm1=7.471 ppm2=3.833 assign ( resid 75 and name H ) ( resid 73 and name HB3 ) 3.1 1.4 1.5 volume=3772848.188 peak=643 ppm1=7.467 ppm2=2.902 assign ( resid 75 and name H ) ( resid 73 and name HB2 ) 4.1 2.1 1.9 volume=656616.188 peak=644 ppm1=7.464 ppm2=2.508 assign ( resid 75 and name H ) ( resid 76 and name HB# ) 3.7 1.9 1.9 volume=1146441.500 peak=645 ppm1=7.466 ppm2=1.440 assign ( resid 75 and name H ) ( resid 74 and name HD2# ) 5.4 2.7 0.6 volume=130620.812 peak=646 ppm1=7.468 ppm2=0.725 assign ( resid 76 and name H ) ( resid 73 and name HB2 ) 4.0 2.0 2.0 volume=769165.188 peak=647 ppm1=7.604 ppm2=2.504 assign ( resid 76 and name H ) ( resid 75 and name HB2 ) 3.2 1.5 1.6 volume=2751681.000 peak=648 ppm1=7.600 ppm2=2.901 assign ( resid 76 and name H ) ( resid 78 and name H ) 3.4 1.7 1.7 volume=2006443.750 peak=649 ppm1=7.604 ppm2=8.429 assign ( resid 77 and name H ) ( resid 78 and name H ) 2.7 1.0 1.3 volume=8697684.125 peak=650 ppm1=8.496 ppm2=8.396 assign ( resid 77 and name H ) ( resid 71 and name HB3 ) 4.3 2.2 1.7 volume=500589.188 peak=651 ppm1=8.491 ppm2=2.513 assign ( resid 78 and name H ) ( resid 74 and name HD2# ) 3.5 1.7 1.7 volume=1819821.250 peak=652 ppm1=8.408 ppm2=0.725 assign ( resid 78 and name H ) ( resid 54 and name HG2# ) 3.5 1.7 1.7 volume=1753169.812 peak=653 ppm1=8.407 ppm2=0.791 assign ( resid 78 and name H ) ( resid 77 and name HA3 ) 3.0 1.3 1.5 volume=4258188.000 peak=654 ppm1=8.410 ppm2=3.644 assign ( resid 78 and name H ) ( resid 75 and name HA ) 3.0 1.3 1.5 volume=4573171.562 peak=655 ppm1=8.410 ppm2=3.738 assign ( resid 78 and name H ) ( resid 74 and name HA ) 4.3 2.1 1.7 volume=537393.188 peak=656 ppm1=8.407 ppm2=3.804 assign ( resid 78 and name H ) ( resid 77 and name H ) 2.3 0.6 1.2 volume=19768241.312 peak=657 ppm1=8.411 ppm2=8.487 assign ( resid 79 and name H ) ( resid 77 and name H ) 2.2 0.5 1.1 volume=25895079.500 peak=658 ppm1=8.438 ppm2=8.487 assign ( resid 79 and name H ) ( resid 78 and name H ) 2.1 0.3 1.0 volume=41579190.625 peak=659 ppm1=8.435 ppm2=8.402 assign ( resid 79 and name H ) ( resid 75 and name HA ) 3.8 1.9 1.9 volume=1014856.938 peak=660 ppm1=8.437 ppm2=3.737 assign ( resid 79 and name H ) ( resid 78 and name HA ) 3.6 1.8 1.8 volume=1367712.938 peak=661 ppm1=8.436 ppm2=3.682 assign ( resid 79 and name H ) ( resid 78 and name HB ) 3.4 1.7 1.7 volume=2007220.438 peak=662 ppm1=8.439 ppm2=2.324 assign ( resid 80 and name H ) ( resid 80 and name HB3 ) 2.9 1.2 1.5 volume=5125640.000 peak=663 ppm1=8.120 ppm2=1.956 assign ( resid 80 and name H ) ( resid 77 and name HA3 ) 4.3 2.2 1.7 volume=469711.938 peak=664 ppm1=8.119 ppm2=3.644 assign ( resid 80 and name H ) ( resid 76 and name HA ) 3.3 1.6 1.6 volume=2473625.625 peak=665 ppm1=8.121 ppm2=4.146 assign ( resid 80 and name H ) ( resid 79 and name HA ) 4.5 2.3 1.5 volume=375209.625 peak=666 ppm1=8.118 ppm2=4.327 assign ( resid 80 and name H ) ( resid 82 and name H ) 4.1 2.0 1.9 volume=676925.562 peak=667 ppm1=8.119 ppm2=8.675 assign ( resid 81 and name H ) ( resid 82 and name H ) 2.8 1.0 1.4 volume=7046135.062 peak=668 ppm1=8.594 ppm2=8.684 assign ( resid 81 and name H ) ( resid 78 and name HA ) 3.4 1.7 1.7 volume=2150177.688 peak=669 ppm1=8.604 ppm2=3.696 assign ( resid 81 and name H ) ( resid 77 and name HA3 ) 3.4 1.7 1.7 volume=1987830.375 peak=670 ppm1=8.604 ppm2=3.640 assign ( resid 81 and name H ) ( resid 56 and name HG1# ) 3.9 2.0 2.0 volume=864140.625 peak=671 ppm1=8.603 ppm2=1.008 assign ( resid 81 and name H ) ( resid 56 and name HG2# ) 3.7 1.8 1.8 volume=1247898.062 peak=672 ppm1=8.610 ppm2=0.879 assign ( resid 85 and name H ) ( resid 81 and name HD1# ) 3.9 1.9 1.9 volume=969200.188 peak=673 ppm1=8.700 ppm2=0.744 assign ( resid 85 and name H ) ( resid 65 and name HD2# ) 3.9 1.9 1.9 volume=969200.188 peak=674 ppm1=8.700 ppm2=0.763 assign ( resid 82 and name H ) ( resid 81 and name HB ) 2.7 1.0 1.4 volume=7781954.562 peak=675 ppm1=8.679 ppm2=2.167 assign ( resid 82 and name H ) ( resid 81 and name HA ) 3.5 1.8 1.8 volume=1623910.438 peak=676 ppm1=8.683 ppm2=3.669 assign ( resid 82 and name H ) ( resid 78 and name HA ) 3.4 1.7 1.7 volume=2031528.375 peak=677 ppm1=8.682 ppm2=3.683 assign ( resid 82 and name H ) ( resid 83 and name H ) 3.4 1.7 1.7 volume=1908289.688 peak=678 ppm1=8.684 ppm2=7.610 assign ( resid 82 and name H ) ( resid 81 and name H ) 2.4 0.7 1.2 volume=17637360.500 peak=679 ppm1=8.682 ppm2=8.591 assign ( resid 83 and name H ) ( resid 85 and name H ) 3.3 1.5 1.6 volume=2624090.250 peak=680 ppm1=7.612 ppm2=8.701 assign ( resid 83 and name H ) ( resid 82 and name HB3 ) 2.7 1.0 1.3 volume=8209649.875 peak=681 ppm1=7.612 ppm2=3.035 assign ( resid 83 and name H ) ( resid 83 and name HB3 ) 3.1 1.3 1.5 volume=3832263.438 peak=682 ppm1=7.609 ppm2=2.941 assign ( resid 84 and name H ) ( resid 83 and name HB3 ) 3.4 1.6 1.7 volume=2196371.125 peak=683 ppm1=7.866 ppm2=2.944 assign ( resid 85 and name H ) ( resid 86 and name H ) 2.4 0.6 1.2 volume=18440037.875 peak=684 ppm1=8.707 ppm2=8.658 assign ( resid 85 and name H ) ( resid 87 and name H ) 4.5 2.3 1.5 volume=374864.938 peak=685 ppm1=8.701 ppm2=7.644 assign ( resid 85 and name H ) ( resid 83 and name H ) 4.6 2.3 1.4 volume=321064.625 peak=686 ppm1=8.701 ppm2=7.610 assign ( resid 85 and name H ) ( resid 82 and name HA ) 3.8 1.9 1.9 volume=1012017.625 peak=687 ppm1=8.701 ppm2=4.317 assign ( resid 85 and name H ) ( resid 84 and name HA ) 3.8 1.9 1.9 volume=1061236.875 peak=688 ppm1=8.704 ppm2=4.037 assign ( resid 85 and name H ) ( resid 84 and name HB3 ) 3.3 1.6 1.7 volume=2327745.000 peak=689 ppm1=8.691 ppm2=2.044 assign ( resid 86 and name H ) ( resid 83 and name HA ) 5.5 2.8 0.5 volume=113740.250 peak=690 ppm1=8.668 ppm2=4.490 assign ( resid 87 and name H ) ( resid 85 and name H ) 3.4 1.6 1.7 volume=2173432.562 peak=691 ppm1=7.643 ppm2=8.703 assign ( resid 87 and name H ) ( resid 88 and name H ) 2.4 0.7 1.2 volume=14984208.625 peak=692 ppm1=7.651 ppm2=7.767 assign ( resid 87 and name H ) ( resid 84 and name HA ) 3.7 1.9 1.9 volume=1215087.000 peak=693 ppm1=7.647 ppm2=4.033 assign ( resid 87 and name H ) ( resid 86 and name HA ) 6.0 3.0 0.0 volume=36744.625 peak=694 ppm1=7.647 ppm2=3.671 assign ( resid 87 and name H ) ( resid 86 and name HB3 ) 3.1 1.4 1.6 volume=3519021.812 peak=695 ppm1=7.644 ppm2=2.113 assign ( resid 88 and name H ) ( resid 89 and name HB ) 3.2 1.4 1.6 volume=3182777.812 peak=696 ppm1=7.794 ppm2=2.025 assign ( resid 88 and name H ) ( resid 87 and name HA ) 3.5 1.8 1.8 volume=1638078.125 peak=697 ppm1=7.796 ppm2=3.927 assign ( resid 88 and name H ) ( resid 85 and name HA ) 3.0 1.3 1.5 volume=4004988.812 peak=698 ppm1=7.795 ppm2=3.975 assign ( resid 88 and name H ) ( resid 90 and name H ) 2.1 0.4 1.1 volume=32358911.938 peak=699 ppm1=7.795 ppm2=7.837 assign ( resid 89 and name H ) ( resid 88 and name H ) 3.2 1.5 1.6 volume=2961413.312 peak=700 ppm1=8.561 ppm2=7.769 assign ( resid 89 and name H ) ( resid 85 and name HA ) 4.7 2.3 1.3 volume=301777.625 peak=701 ppm1=8.562 ppm2=3.973 assign ( resid 89 and name H ) ( resid 86 and name HA ) 4.3 2.2 1.7 volume=477323.312 peak=702 ppm1=8.564 ppm2=3.675 assign ( resid 89 and name H ) ( resid 65 and name HD2# ) 4.1 2.0 1.9 volume=676832.750 peak=703 ppm1=8.564 ppm2=0.759 assign ( resid 89 and name H ) ( resid 63 and name HG2# ) 3.7 1.8 1.8 volume=1285854.875 peak=704 ppm1=8.558 ppm2=0.644 assign ( resid 90 and name H ) ( resid 90 and name HB3 ) 3.0 1.3 1.5 volume=4553362.938 peak=705 ppm1=7.814 ppm2=1.834 assign ( resid 90 and name H ) ( resid 86 and name HA ) 5.3 2.6 0.7 volume=143418.062 peak=706 ppm1=7.820 ppm2=3.669 assign ( resid 90 and name H ) ( resid 89 and name HA ) 3.9 2.0 2.0 volume=848759.625 peak=707 ppm1=7.817 ppm2=3.786 assign ( resid 90 and name H ) ( resid 87 and name HA ) 3.5 1.7 1.7 volume=1734864.625 peak=708 ppm1=7.820 ppm2=3.936 assign ( resid 90 and name H ) ( resid 88 and name H ) 2.4 0.7 1.2 volume=16910597.875 peak=709 ppm1=7.819 ppm2=7.763 assign ( resid 91 and name H ) ( resid 90 and name H ) 2.6 0.9 1.3 volume=10320153.375 peak=710 ppm1=7.665 ppm2=7.810 assign ( resid 91 and name H ) ( resid 88 and name HA ) 3.4 1.6 1.7 volume=2227812.375 peak=711 ppm1=7.660 ppm2=4.018 assign ( resid 91 and name H ) ( resid 90 and name HB3 ) 2.7 1.0 1.3 volume=8350845.625 peak=712 ppm1=7.662 ppm2=1.831 assign ( resid 92 and name H ) ( resid 91 and name HB2 ) 3.1 1.4 1.5 volume=3758289.312 peak=713 ppm1=7.839 ppm2=1.804 assign ( resid 92 and name H ) ( resid 89 and name HA ) 4.5 2.2 1.5 volume=396221.188 peak=714 ppm1=7.850 ppm2=3.792 assign ( resid 92 and name H ) ( resid 88 and name HA ) 3.8 1.9 1.9 volume=1135775.375 peak=715 ppm1=7.847 ppm2=4.017 assign ( resid 92 and name H ) ( resid 91 and name HA ) 3.4 1.7 1.7 volume=1938397.250 peak=716 ppm1=7.849 ppm2=4.066 assign ( resid 93 and name H ) ( resid 94 and name H ) 3.5 1.8 1.8 volume=1652098.812 peak=717 ppm1=8.080 ppm2=7.933 assign ( resid 93 and name H ) ( resid 90 and name HA ) 5.0 2.5 1.0 volume=213460.688 peak=718 ppm1=8.078 ppm2=3.865 assign ( resid 93 and name H ) ( resid 93 and name HB2 ) 2.9 1.1 1.4 volume=5740168.312 peak=719 ppm1=8.079 ppm2=1.990 assign ( resid 94 and name H ) ( resid 95 and name H ) 3.0 1.3 1.5 volume=4211343.750 peak=720 ppm1=7.947 ppm2=7.876 assign ( resid 94 and name H ) ( resid 93 and name H ) 4.0 2.0 2.0 volume=792248.375 peak=721 ppm1=7.945 ppm2=8.067 assign ( resid 96 and name H ) ( resid 98 and name H ) 3.9 2.0 2.0 volume=893122.000 peak=722 ppm1=7.858 ppm2=8.092 assign ( resid 96 and name H ) ( resid 92 and name HA ) 3.9 1.9 1.9 volume=945954.125 peak=723 ppm1=7.865 ppm2=4.510 assign ( resid 96 and name H ) ( resid 95 and name HA ) 3.4 1.7 1.7 volume=2150874.000 peak=724 ppm1=7.867 ppm2=4.282 assign ( resid 96 and name H ) ( resid 93 and name HA ) 3.1 1.4 1.5 volume=3660126.875 peak=725 ppm1=7.864 ppm2=4.030 assign ( resid 96 and name H ) ( resid 95 and name HB3 ) 2.8 1.1 1.4 volume=6643747.625 peak=726 ppm1=7.867 ppm2=1.876 assign ( resid 97 and name H ) ( resid 96 and name HB ) 4.1 2.0 1.9 volume=681427.125 peak=727 ppm1=8.178 ppm2=1.837 assign ( resid 97 and name H ) ( resid 97 and name HB2 ) 5.7 2.9 0.3 volume=88788.625 peak=728 ppm1=8.176 ppm2=2.779 assign ( resid 97 and name H ) ( resid 93 and name HA ) 4.6 2.3 1.4 volume=320853.562 peak=729 ppm1=8.179 ppm2=4.027 assign ( resid 97 and name H ) ( resid 96 and name HA ) 4.6 2.3 1.4 volume=326043.875 peak=730 ppm1=8.178 ppm2=4.058 assign ( resid 97 and name H ) ( resid 94 and name HA ) 4.5 2.3 1.5 volume=361321.312 peak=731 ppm1=8.180 ppm2=4.283 assign ( resid 97 and name H ) ( resid 97 and name HA ) 2.4 0.7 1.2 volume=17214150.688 peak=732 ppm1=8.179 ppm2=4.709 assign ( resid 97 and name H ) ( resid 98 and name H ) 3.7 1.8 1.8 volume=1324050.062 peak=733 ppm1=8.178 ppm2=8.098 assign ( resid 98 and name H ) ( resid 99 and name H ) 4.2 2.1 1.8 volume=604267.688 peak=734 ppm1=8.097 ppm2=8.310 assign ( resid 98 and name H ) ( resid 100 and name H ) 3.3 1.6 1.7 volume=2246729.312 peak=735 ppm1=8.096 ppm2=8.218 assign ( resid 98 and name H ) ( resid 97 and name HA ) 2.6 0.9 1.3 volume=10529542.062 peak=736 ppm1=8.097 ppm2=4.709 assign ( resid 98 and name H ) ( resid 95 and name HA ) 4.4 2.2 1.6 volume=434749.250 peak=737 ppm1=8.096 ppm2=4.279 assign ( resid 98 and name H ) ( resid 98 and name HB3 ) 3.7 1.8 1.8 volume=1310895.750 peak=738 ppm1=8.102 ppm2=1.962 assign ( resid 99 and name H ) ( resid 99 and name HB3 ) 3.7 1.8 1.8 volume=1338387.562 peak=739 ppm1=8.310 ppm2=1.867 assign ( resid 99 and name H ) ( resid 98 and name HB3 ) 4.1 2.0 1.9 volume=718811.938 peak=740 ppm1=8.309 ppm2=1.963 assign ( resid 99 and name H ) ( resid 95 and name HA ) 3.2 1.4 1.6 volume=3205551.000 peak=741 ppm1=8.308 ppm2=4.279 assign ( resid 99 and name H ) ( resid 98 and name HA ) 3.2 1.4 1.6 volume=3205551.000 peak=742 ppm1=8.310 ppm2=4.288 assign ( resid 99 and name H ) ( resid 100 and name H ) 2.9 1.2 1.5 volume=4831409.188 peak=743 ppm1=8.310 ppm2=8.222 assign ( resid 100 and name H ) ( resid 102 and name H ) 3.9 1.9 1.9 volume=951322.688 peak=744 ppm1=8.219 ppm2=8.291 assign ( resid 100 and name H ) ( resid 97 and name HA ) 2.9 1.2 1.4 volume=5464069.250 peak=745 ppm1=8.215 ppm2=4.710 assign ( resid 102 and name H ) ( resid 99 and name HA ) 3.4 1.7 1.7 volume=1995749.438 peak=746 ppm1=8.304 ppm2=4.325 assign ( resid 102 and name H ) ( resid 101 and name HA ) 3.7 1.8 1.8 volume=1310506.500 peak=747 ppm1=8.298 ppm2=4.339 assign ( resid 103 and name H ) ( resid 103 and name HB3 ) 4.1 2.1 1.9 volume=650640.625 peak=748 ppm1=8.257 ppm2=1.789 assign ( resid 103 and name H ) ( resid 103 and name HB2 ) 4.2 2.1 1.8 volume=563921.125 peak=749 ppm1=8.258 ppm2=1.899 assign ( resid 103 and name H ) ( resid 102 and name HA ) 3.4 1.7 1.7 volume=2054520.438 peak=750 ppm1=8.258 ppm2=4.584 assign ( resid 103 and name H ) ( resid 105 and name H ) 2.7 0.9 1.3 volume=8846629.250 peak=751 ppm1=8.259 ppm2=8.213 assign ( resid 104 and name H ) ( resid 103 and name HA ) 4.5 2.3 1.5 volume=378822.688 peak=752 ppm1=8.444 ppm2=4.326 assign ( resid 104 and name H ) ( resid 102 and name HA ) 2.8 1.1 1.4 volume=6553469.562 peak=753 ppm1=8.444 ppm2=4.587 assign ( resid 105 and name H ) ( resid 105 and name HB3 ) 4.2 2.1 1.8 volume=552039.750 peak=754 ppm1=8.220 ppm2=2.680 assign ( resid 105 and name H ) ( resid 104 and name HA3 ) 4.1 2.0 1.9 volume=687768.875 peak=755 ppm1=8.210 ppm2=3.961 assign ( resid 105 and name H ) ( resid 105 and name HA ) 3.2 1.5 1.6 volume=3098294.188 peak=756 ppm1=8.213 ppm2=4.584 assign ( resid 105 and name H ) ( resid 106 and name H ) 2.6 0.8 1.3 volume=11284150.000 peak=757 ppm1=8.217 ppm2=8.257 assign ( resid 106 and name H ) ( resid 106 and name HA ) 4.2 2.1 1.8 volume=558773.438 peak=758 ppm1=8.239 ppm2=4.299 assign ( resid 106 and name H ) ( resid 106 and name HB2 ) 4.2 2.1 1.8 volume=607122.000 peak=759 ppm1=8.245 ppm2=1.981 assign ( resid 107 and name H ) ( resid 107 and name HA ) 3.5 1.7 1.7 volume=1736515.688 peak=760 ppm1=8.309 ppm2=4.230 assign ( resid 107 and name H ) ( resid 106 and name H ) 2.4 0.7 1.2 volume=15307469.750 peak=761 ppm1=8.312 ppm2=8.254 assign ( resid 109 and name H ) ( resid 108 and name H ) 4.3 2.2 1.7 volume=486749.438 peak=762 ppm1=8.212 ppm2=7.960 assign ( resid 71 and name HB2 ) ( resid 77 and name HA3 ) 3.5 1.8 1.8 volume=735514.250 peak=763 ppm1=2.569 ppm2=3.646 assign ( resid 13 and name HD1# ) ( resid 13 and name HG2# ) 2.3 0.6 1.1 volume=14729779.000 peak=764 ppm1=0.505 ppm2=0.761 assign ( resid 2 and name HA ) ( resid 2 and name HG2# ) 2.8 1.1 1.4 volume=1831465.250 peak=765 ppm1=4.325 ppm2=0.210 assign ( resid 21 and name HA ) ( resid 21 and name H ) 3.8 1.9 1.9 volume=103385.500 peak=766 ppm1=3.270 ppm2=8.148 assign ( resid 65 and name HB3 ) ( resid 65 and name H ) 3.7 1.9 1.9 volume=937426.750 peak=767 ppm1=1.793 ppm2=8.275 assign ( resid 65 and name HB2 ) ( resid 66 and name H ) 3.9 2.0 2.0 volume=502844.625 peak=768 ppm1=1.372 ppm2=8.653 assign ( resid 59 and name HB2 ) ( resid 59 and name HA ) 3.1 1.4 1.5 volume=2064518.625 peak=769 ppm1=2.230 ppm2=4.718 assign ( resid 44 and name HA ) ( resid 44 and name HB ) 3.7 1.8 1.8 volume=1180796.938 peak=770 ppm1=5.010 ppm2=1.886 assign ( resid 80 and name HB2 ) ( resid 80 and name HB3 ) 2.7 1.0 1.3 volume=5334494.000 peak=771 ppm1=1.537 ppm2=1.963 assign ( resid 64 and name HA ) ( resid 64 and name HB ) 3.6 1.8 1.8 volume=1386358.625 peak=772 ppm1=4.687 ppm2=3.879 assign ( resid 75 and name HA ) ( resid 75 and name HB2 ) 3.3 1.6 1.7 volume=1116157.625 peak=773 ppm1=3.736 ppm2=2.906 assign ( resid 18 and name HA ) ( resid 19 and name H ) 3.8 1.9 1.9 volume=791427.500 peak=774 ppm1=3.560 ppm2=8.619 assign ( resid 4 and name HA ) ( resid 5 and name H ) 2.9 1.2 1.5 volume=3094496.875 peak=775 ppm1=4.939 ppm2=8.789 assign ( resid 94 and name HB ) ( resid 94 and name HG1 ) 2.8 1.1 1.4 volume=4118332.375 peak=776 ppm1=4.323 ppm2=1.290 assign ( resid 78 and name HB ) ( resid 74 and name HD2# ) 3.4 1.6 1.7 volume=1758319.875 peak=777 ppm1=2.328 ppm2=0.712 assign ( resid 13 and name HD1# ) ( resid 13 and name H ) 4.1 2.1 1.9 volume=395583.750 peak=778 ppm1=0.506 ppm2=8.510 assign ( resid 43 and name HA ) ( resid 7 and name HB3 ) 4.0 2.0 2.0 volume=682195.125 peak=779 ppm1=5.341 ppm2=3.222 assign ( resid 1 and name HB3 ) ( resid 1 and name HG2 ) 3.5 1.7 1.7 volume=288832.000 peak=780 ppm1=2.189 ppm2=2.578 assign ( resid 2 and name HG2# ) ( resid 2 and name HB ) 2.6 0.8 1.3 volume=3103791.562 peak=781 ppm1=0.214 ppm2=1.507 assign ( resid 39 and name HA ) ( resid 3 and name H ) 3.5 1.8 1.8 volume=1026648.875 peak=782 ppm1=4.494 ppm2=8.143 assign ( resid 13 and name HD1# ) ( resid 14 and name H ) 3.9 1.9 1.9 volume=572338.375 peak=783 ppm1=0.506 ppm2=6.996 assign ( resid 43 and name HA ) ( resid 7 and name HB2 ) 3.7 1.9 1.9 volume=1053257.812 peak=784 ppm1=5.340 ppm2=3.053 assign ( resid 6 and name HA ) ( resid 42 and name H ) 3.7 1.8 1.8 volume=609204.750 peak=785 ppm1=4.909 ppm2=9.310 assign ( resid 2 and name HB ) ( resid 2 and name H ) 3.8 1.9 1.9 volume=509133.000 peak=786 ppm1=1.515 ppm2=8.789 assign ( resid 83 and name HB2 ) ( resid 83 and name HA ) 3.2 1.5 1.6 volume=202451.625 peak=787 ppm1=3.014 ppm2=4.496 assign ( resid 73 and name HA ) ( resid 74 and name H ) 2.8 1.1 1.4 volume=5111031.500 peak=788 ppm1=4.796 ppm2=8.520 assign ( resid 2 and name HG2# ) ( resid 25 and name HG2# ) 3.4 1.7 1.7 volume=550614.500 peak=789 ppm1=0.213 ppm2=0.998 assign ( resid 38 and name HB# ) ( resid 2 and name HG2# ) 3.4 1.7 1.7 volume=1327667.750 peak=790 ppm1=1.143 ppm2=0.213 assign ( resid 41 and name HA ) ( resid 41 and name HB3 ) 3.4 1.7 1.7 volume=79664.812 peak=791 ppm1=5.085 ppm2=3.074 assign ( resid 74 and name HA ) ( resid 74 and name HB2 ) 3.4 1.6 1.7 volume=1937731.812 peak=792 ppm1=3.829 ppm2=1.197 assign ( resid 42 and name HA ) ( resid 55 and name H ) 3.8 1.9 1.9 volume=651090.875 peak=793 ppm1=5.128 ppm2=9.058 assign ( resid 56 and name HA ) ( resid 42 and name HA ) 2.3 0.5 1.1 volume=2600000.000 peak=794 ppm1=5.324 ppm2=5.126 assign ( resid 43 and name HA ) ( resid 43 and name HB3 ) 3.4 1.6 1.7 volume=1984040.312 peak=795 ppm1=5.343 ppm2=1.753 assign ( resid 56 and name HA ) ( resid 56 and name H ) 3.6 1.8 1.8 volume=883956.500 peak=796 ppm1=5.334 ppm2=9.002 assign ( resid 74 and name HB2 ) ( resid 74 and name HA ) 3.2 1.4 1.6 volume=1598713.750 peak=797 ppm1=1.202 ppm2=3.831 assign ( resid 10 and name HB2 ) ( resid 10 and name HA ) 3.2 1.5 1.6 volume=36289.625 peak=798 ppm1=2.955 ppm2=4.386 assign ( resid 81 and name HA ) ( resid 67 and name HB# ) 3.2 1.5 1.6 volume=1220845.750 peak=799 ppm1=3.674 ppm2=1.375 assign ( resid 17 and name HD1# ) ( resid 17 and name HA ) 3.3 1.6 1.6 volume=1571044.750 peak=800 ppm1=0.636 ppm2=3.746 assign ( resid 43 and name HA ) ( resid 43 and name H ) 3.5 1.8 1.8 volume=912207.000 peak=801 ppm1=5.342 ppm2=9.370 assign ( resid 57 and name HB ) ( resid 41 and name HB3 ) 3.4 1.7 1.7 volume=1508355.375 peak=802 ppm1=3.970 ppm2=3.047 assign ( resid 43 and name HA ) ( resid 43 and name HG3 ) 3.5 1.8 1.8 volume=1433609.250 peak=803 ppm1=5.343 ppm2=1.373 assign ( resid 32 and name HB2 ) ( resid 32 and name HD# ) 3.3 1.6 1.6 volume=1302374.000 peak=804 ppm1=3.268 ppm2=7.193 assign ( resid 83 and name HB3 ) ( resid 83 and name HA ) 3.3 1.6 1.6 volume=279454.625 peak=805 ppm1=2.940 ppm2=4.486 assign ( resid 42 and name HB ) ( resid 40 and name HB# ) 3.5 1.7 1.7 volume=1574945.875 peak=806 ppm1=2.247 ppm2=0.695 assign ( resid 53 and name HB3 ) ( resid 53 and name HA ) 3.7 1.8 1.8 volume=1177286.062 peak=807 ppm1=2.041 ppm2=5.181 assign ( resid 42 and name HA ) ( resid 42 and name HG2# ) 3.0 1.3 1.5 volume=2644493.125 peak=808 ppm1=5.127 ppm2=0.866 assign ( resid 59 and name HB3 ) ( resid 59 and name HA ) 3.2 1.5 1.6 volume=1904078.875 peak=809 ppm1=2.087 ppm2=4.715 assign ( resid 42 and name HB ) ( resid 42 and name HG2# ) 3.0 1.3 1.5 volume=3650872.625 peak=810 ppm1=2.238 ppm2=0.851 assign ( resid 35 and name HB ) ( resid 35 and name H ) 3.5 1.7 1.7 volume=1172940.500 peak=811 ppm1=2.232 ppm2=7.747 assign ( resid 78 and name HA ) ( resid 67 and name HB# ) 3.7 1.9 1.9 volume=756254.125 peak=812 ppm1=3.668 ppm2=1.374 assign ( resid 5 and name HG2 ) ( resid 5 and name HA ) 3.3 1.5 1.6 volume=738505.125 peak=813 ppm1=2.001 ppm2=4.565 assign ( resid 44 and name HA ) ( resid 45 and name H ) 2.9 1.2 1.4 volume=3505038.500 peak=814 ppm1=5.011 ppm2=9.137 assign ( resid 30 and name HA ) ( resid 32 and name H ) 3.1 1.4 1.6 volume=2106933.625 peak=815 ppm1=4.070 ppm2=7.680 assign ( resid 75 and name HB2 ) ( resid 75 and name H ) 3.4 1.7 1.7 volume=1438952.250 peak=816 ppm1=2.899 ppm2=7.463 assign ( resid 42 and name HB ) ( resid 42 and name HG1# ) 3.1 1.4 1.6 volume=3035567.000 peak=817 ppm1=2.247 ppm2=1.015 assign ( resid 78 and name HA ) ( resid 56 and name HB ) 3.6 1.8 1.8 volume=893662.500 peak=818 ppm1=3.672 ppm2=1.842 assign ( resid 79 and name HB2 ) ( resid 79 and name H ) 3.6 1.8 1.8 volume=919327.875 peak=819 ppm1=2.946 ppm2=8.436 assign ( resid 42 and name HA ) ( resid 42 and name HG1# ) 3.0 1.3 1.5 volume=2509068.250 peak=820 ppm1=5.125 ppm2=1.023 assign ( resid 38 and name HA ) ( resid 38 and name HB# ) 2.4 0.7 1.2 volume=3581382.312 peak=821 ppm1=4.266 ppm2=1.144 assign ( resid 23 and name HA ) ( resid 23 and name HG2 ) 3.2 1.5 1.6 volume=774939.875 peak=822 ppm1=3.883 ppm2=2.235 assign ( resid 34 and name HB3 ) ( resid 34 and name HA ) 2.5 0.7 1.2 volume=2232229.375 peak=823 ppm1=2.692 ppm2=4.581 assign ( resid 2 and name HG2# ) ( resid 38 and name HB# ) 3.2 1.5 1.6 volume=815100.062 peak=824 ppm1=0.214 ppm2=1.150 assign ( resid 41 and name HA ) ( resid 5 and name HB2 ) 3.0 1.3 1.5 volume=1248458.000 peak=825 ppm1=5.087 ppm2=1.712 assign ( resid 67 and name HB# ) ( resid 67 and name H ) 3.2 1.5 1.6 volume=1765605.125 peak=826 ppm1=1.367 ppm2=8.857 assign ( resid 59 and name HB2 ) ( resid 64 and name HG2# ) 2.7 1.0 1.4 volume=5884167.750 peak=827 ppm1=2.231 ppm2=0.940 assign ( resid 46 and name HA ) ( resid 51 and name HB# ) 3.1 1.4 1.6 volume=2046095.625 peak=828 ppm1=4.798 ppm2=1.228 assign ( resid 87 and name HA ) ( resid 87 and name HB2 ) 2.8 1.1 1.4 volume=4338704.500 peak=829 ppm1=3.929 ppm2=1.981 assign ( resid 2 and name HD1# ) ( resid 2 and name HG2# ) 2.2 0.5 1.1 volume=64261.562 peak=830 ppm1=0.672 ppm2=0.214 assign ( resid 84 and name HB3 ) ( resid 84 and name HA ) 3.6 1.8 1.8 volume=90247.438 peak=831 ppm1=2.048 ppm2=4.031 assign ( resid 10 and name HA ) ( resid 10 and name HB3 ) 3.0 1.3 1.5 volume=1956784.125 peak=832 ppm1=4.385 ppm2=2.876 assign ( resid 71 and name HA ) ( resid 71 and name HB3 ) 3.4 1.7 1.7 volume=1675281.375 peak=833 ppm1=4.616 ppm2=2.512 assign ( resid 13 and name HG13 ) ( resid 14 and name HA ) 3.0 1.2 1.5 volume=134893.375 peak=834 ppm1=1.282 ppm2=4.419 assign ( resid 54 and name HA ) ( resid 54 and name HG2# ) 2.7 1.0 1.3 volume=3305322.500 peak=835 ppm1=5.063 ppm2=0.798 assign ( resid 4 and name HA ) ( resid 39 and name HG1# ) 4.2 2.1 1.8 volume=362756.000 peak=836 ppm1=4.940 ppm2=0.380 assign ( resid 39 and name HG1# ) ( resid 59 and name HB3 ) 3.3 1.6 1.7 volume=1415254.125 peak=837 ppm1=0.384 ppm2=2.069 assign ( resid 42 and name HG1# ) ( resid 41 and name HA ) 4.0 2.0 2.0 volume=714877.500 peak=838 ppm1=1.025 ppm2=5.088 assign ( resid 74 and name HA ) ( resid 74 and name HD2# ) 3.3 1.6 1.7 volume=93110.562 peak=839 ppm1=3.830 ppm2=0.697 assign ( resid 4 and name HB3 ) ( resid 4 and name H ) 3.5 1.8 1.8 volume=1078344.125 peak=840 ppm1=3.043 ppm2=8.912 assign ( resid 24 and name HB2 ) ( resid 24 and name H ) 3.0 1.3 1.5 volume=2587120.250 peak=841 ppm1=1.485 ppm2=7.899 assign ( resid 42 and name HA ) ( resid 42 and name HG2# ) 3.1 1.4 1.6 volume=2893738.875 peak=842 ppm1=5.127 ppm2=0.866 assign ( resid 31 and name HA ) ( resid 32 and name HD# ) 2.8 1.1 1.4 volume=1885357.375 peak=843 ppm1=4.505 ppm2=7.180 assign ( resid 58 and name HB ) ( resid 81 and name HD1# ) 3.1 1.4 1.5 volume=2382126.750 peak=844 ppm1=1.901 ppm2=0.725 assign ( resid 31 and name HB2 ) ( resid 31 and name HA ) 3.5 1.8 1.8 volume=1084524.250 peak=845 ppm1=3.087 ppm2=4.506 assign ( resid 60 and name HB2 ) ( resid 63 and name HG1# ) 3.1 1.3 1.5 volume=2461491.875 peak=846 ppm1=1.799 ppm2=0.425 assign ( resid 31 and name HA ) ( resid 32 and name H ) 3.2 1.5 1.6 volume=1721534.000 peak=847 ppm1=4.501 ppm2=7.724 assign ( resid 90 and name HA ) ( resid 93 and name HB2 ) 3.0 1.3 1.5 volume=2651248.625 peak=848 ppm1=3.867 ppm2=2.003 assign ( resid 37 and name HB3 ) ( resid 37 and name HA ) 3.1 1.4 1.6 volume=2566121.438 peak=849 ppm1=2.711 ppm2=4.880 assign ( resid 32 and name HB3 ) ( resid 32 and name HA ) 3.2 1.5 1.6 volume=1801548.125 peak=850 ppm1=3.128 ppm2=5.020 assign ( resid 40 and name HB# ) ( resid 41 and name H ) 3.5 1.8 1.8 volume=1079591.625 peak=851 ppm1=0.679 ppm2=9.075 assign ( resid 75 and name HB3 ) ( resid 75 and name HE# ) 4.0 2.0 2.0 volume=25548.062 peak=852 ppm1=2.574 ppm2=6.288 assign ( resid 16 and name HA ) ( resid 19 and name HB3 ) 2.9 1.2 1.4 volume=1489098.688 peak=853 ppm1=4.173 ppm2=2.844 assign ( resid 54 and name HB ) ( resid 54 and name HA ) 3.2 1.5 1.6 volume=102625.375 peak=854 ppm1=1.595 ppm2=5.062 assign ( resid 67 and name HA ) ( resid 67 and name HB# ) 2.9 1.2 1.5 volume=4306785.750 peak=855 ppm1=4.797 ppm2=1.370 assign ( resid 55 and name HB3 ) ( resid 55 and name HA ) 3.1 1.4 1.6 volume=2228162.750 peak=856 ppm1=2.107 ppm2=5.243 assign ( resid 28 and name HB3 ) ( resid 28 and name HD1# ) 2.9 1.2 1.4 volume=3410459.625 peak=857 ppm1=1.963 ppm2=0.933 assign ( resid 28 and name HG ) ( resid 28 and name HB3 ) 2.3 0.6 1.1 volume=6332588.375 peak=858 ppm1=1.554 ppm2=1.963 assign ( resid 40 and name HB# ) ( resid 5 and name H ) 3.9 1.9 1.9 volume=606157.125 peak=859 ppm1=0.680 ppm2=8.775 assign ( resid 45 and name HA ) ( resid 44 and name HG1# ) 3.6 1.8 1.8 volume=1139726.250 peak=860 ppm1=4.921 ppm2=0.776 assign ( resid 32 and name HA ) ( resid 32 and name HB2 ) 3.2 1.5 1.6 volume=115730.375 peak=861 ppm1=5.027 ppm2=3.269 assign ( resid 44 and name HA ) ( resid 45 and name HG3 ) 3.8 1.9 1.9 volume=798773.500 peak=862 ppm1=5.011 ppm2=1.061 assign ( resid 35 and name HA ) ( resid 35 and name HB ) 3.0 1.2 1.5 volume=65464.500 peak=863 ppm1=4.454 ppm2=2.241 assign ( resid 57 and name HA ) ( resid 58 and name HB ) 3.8 1.9 1.9 volume=787297.125 peak=864 ppm1=5.272 ppm2=1.889 assign ( resid 36 and name HB3 ) ( resid 36 and name HA ) 3.0 1.2 1.5 volume=52688.375 peak=865 ppm1=2.242 ppm2=4.431 assign ( resid 50 and name HB2 ) ( resid 50 and name HA ) 3.2 1.5 1.6 volume=2224410.125 peak=866 ppm1=3.690 ppm2=4.421 assign ( resid 77 and name HA3 ) ( resid 54 and name HG2# ) 3.2 1.5 1.6 volume=2175914.875 peak=867 ppm1=3.643 ppm2=0.827 assign ( resid 56 and name HB ) ( resid 56 and name HA ) 3.5 1.8 1.8 volume=1426629.688 peak=868 ppm1=1.870 ppm2=5.338 assign ( resid 18 and name HA ) ( resid 17 and name HG2# ) 2.8 1.0 1.4 volume=1975906.250 peak=869 ppm1=3.561 ppm2=0.727 assign ( resid 16 and name HB# ) ( resid 16 and name HA ) 2.5 0.8 1.2 volume=8612785.000 peak=870 ppm1=1.460 ppm2=4.167 assign ( resid 39 and name HA ) ( resid 40 and name H ) 2.9 1.2 1.5 volume=3057280.250 peak=871 ppm1=4.494 ppm2=8.395 assign ( resid 18 and name HD2 ) ( resid 18 and name HB2 ) 3.1 1.4 1.6 volume=2170084.625 peak=872 ppm1=3.268 ppm2=1.835 assign ( resid 36 and name HG2 ) ( resid 36 and name HA ) 3.2 1.4 1.6 volume=85047.250 peak=873 ppm1=1.900 ppm2=4.428 assign ( resid 75 and name HB3 ) ( resid 75 and name HA ) 3.4 1.7 1.7 volume=104929.688 peak=874 ppm1=2.575 ppm2=3.734 assign ( resid 71 and name HB3 ) ( resid 71 and name HD22 ) 3.6 1.8 1.8 volume=791955.875 peak=875 ppm1=2.508 ppm2=7.803 assign ( resid 27 and name HB2 ) ( resid 27 and name H ) 3.1 1.3 1.5 volume=2391215.500 peak=876 ppm1=1.946 ppm2=7.084 assign ( resid 52 and name HB ) ( resid 52 and name HA ) 3.0 1.3 1.5 volume=2928125.875 peak=877 ppm1=4.084 ppm2=4.684 assign ( resid 60 and name HB2 ) ( resid 61 and name H ) 3.7 1.9 1.9 volume=945507.875 peak=878 ppm1=1.799 ppm2=8.118 assign ( resid 85 and name HA ) ( resid 88 and name HB3 ) 3.4 1.6 1.7 volume=1412237.875 peak=879 ppm1=3.971 ppm2=2.248 assign ( resid 74 and name HB3 ) ( resid 74 and name HD2# ) 3.0 1.2 1.5 volume=3019139.375 peak=880 ppm1=1.479 ppm2=0.737 assign ( resid 28 and name HB3 ) ( resid 28 and name HA ) 3.3 1.5 1.6 volume=1675680.375 peak=881 ppm1=1.961 ppm2=4.182 assign ( resid 19 and name HB2 ) ( resid 16 and name HA ) 3.6 1.8 1.8 volume=898317.500 peak=882 ppm1=2.785 ppm2=4.162 assign ( resid 83 and name HB2 ) ( resid 79 and name HA ) 3.2 1.5 1.6 volume=2357835.625 peak=883 ppm1=3.019 ppm2=4.326 assign ( resid 42 and name HA ) ( resid 56 and name HA ) 3.4 1.7 1.7 volume=1297723.625 peak=884 ppm1=5.125 ppm2=5.340 assign ( resid 52 and name HA ) ( resid 52 and name HG1 ) 3.0 1.3 1.5 volume=3936266.625 peak=885 ppm1=4.704 ppm2=1.057 assign ( resid 66 and name HG2 ) ( resid 66 and name HA ) 3.6 1.8 1.8 volume=1233980.000 peak=886 ppm1=1.438 ppm2=5.501 assign ( resid 76 and name HB# ) ( resid 73 and name H ) 3.8 1.9 1.9 volume=668378.000 peak=887 ppm1=1.432 ppm2=9.123 assign ( resid 13 and name HB ) ( resid 13 and name HG2# ) 2.8 1.1 1.4 volume=3779353.125 peak=888 ppm1=2.118 ppm2=0.766 assign ( resid 59 and name HB3 ) ( resid 59 and name HB2 ) 2.6 0.9 1.3 volume=5148659.625 peak=889 ppm1=2.085 ppm2=2.249 assign ( resid 21 and name HA ) ( resid 21 and name H ) 3.4 1.7 1.7 volume=1664236.125 peak=890 ppm1=3.270 ppm2=8.148 assign ( resid 81 and name HD1# ) ( resid 65 and name HB2 ) 3.3 1.6 1.7 volume=29421.688 peak=891 ppm1=0.720 ppm2=1.370 assign ( resid 56 and name HA ) ( resid 43 and name H ) 3.6 1.8 1.8 volume=871837.250 peak=892 ppm1=5.336 ppm2=9.372 assign ( resid 36 and name HA ) ( resid 37 and name H ) 3.3 1.6 1.7 volume=1813538.625 peak=893 ppm1=4.425 ppm2=8.110 assign ( resid 39 and name HG2# ) ( resid 39 and name H ) 3.2 1.5 1.6 volume=1891091.125 peak=894 ppm1=0.733 ppm2=8.200 assign ( resid 66 and name HB3 ) ( resid 66 and name HA ) 3.0 1.3 1.5 volume=3514789.062 peak=895 ppm1=1.700 ppm2=5.494 assign ( resid 38 and name HA ) ( resid 39 and name HG2# ) 3.4 1.7 1.7 volume=976000.750 peak=896 ppm1=4.267 ppm2=0.730 assign ( resid 42 and name HA ) ( resid 42 and name HG1# ) 3.2 1.5 1.6 volume=109390.375 peak=897 ppm1=5.125 ppm2=1.023 assign ( resid 79 and name HA ) ( resid 82 and name HB3 ) 3.0 1.3 1.5 volume=1860371.375 peak=898 ppm1=4.327 ppm2=3.001 assign ( resid 76 and name HB# ) ( resid 73 and name HB3 ) 2.9 1.1 1.4 volume=3687617.250 peak=899 ppm1=1.432 ppm2=2.911 assign ( resid 50 and name HA ) ( resid 50 and name HB3 ) 3.4 1.7 1.7 volume=136318.188 peak=900 ppm1=4.419 ppm2=3.773 assign ( resid 43 and name HA ) ( resid 43 and name HG3 ) 3.5 1.8 1.8 volume=884073.750 peak=901 ppm1=5.343 ppm2=1.373 assign ( resid 45 and name HB2 ) ( resid 45 and name H ) 3.6 1.8 1.8 volume=1145517.875 peak=902 ppm1=1.648 ppm2=9.144 assign ( resid 57 and name HA ) ( resid 66 and name HB3 ) 3.6 1.8 1.8 volume=1075172.750 peak=903 ppm1=5.269 ppm2=1.693 assign ( resid 6 and name HB ) ( resid 7 and name H ) 4.1 2.1 1.9 volume=514814.500 peak=904 ppm1=1.735 ppm2=9.114 assign ( resid 39 and name HB ) ( resid 39 and name H ) 3.2 1.5 1.6 volume=1845624.625 peak=905 ppm1=1.757 ppm2=8.225 assign ( resid 16 and name HA ) ( resid 16 and name H ) 3.4 1.7 1.7 volume=1309793.625 peak=906 ppm1=4.180 ppm2=8.120 assign ( resid 6 and name HG2# ) ( resid 6 and name HA ) 2.7 0.9 1.3 volume=175090.125 peak=907 ppm1=0.707 ppm2=4.917 assign ( resid 38 and name HB# ) ( resid 2 and name HA ) 3.4 1.7 1.7 volume=92078.250 peak=908 ppm1=1.150 ppm2=4.321 assign ( resid 65 and name HB2 ) ( resid 65 and name HB3 ) 2.5 0.8 1.3 volume=4579926.812 peak=909 ppm1=1.370 ppm2=1.790 assign ( resid 7 and name HB3 ) ( resid 43 and name HG3 ) 4.2 2.1 1.8 volume=383978.125 peak=910 ppm1=3.238 ppm2=1.366 assign ( resid 7 and name HB3 ) ( resid 7 and name HA ) 3.2 1.5 1.6 volume=34967.625 peak=911 ppm1=3.199 ppm2=4.951 assign ( resid 70 and name HB3 ) ( resid 53 and name HA ) 3.7 1.9 1.9 volume=1024376.062 peak=912 ppm1=1.607 ppm2=5.178 assign ( resid 19 and name HA ) ( resid 19 and name HB3 ) 2.8 1.0 1.4 volume=2023208.062 peak=913 ppm1=4.308 ppm2=2.820 assign ( resid 23 and name HG2 ) ( resid 24 and name H ) 3.6 1.8 1.8 volume=918958.250 peak=914 ppm1=2.229 ppm2=7.901 assign ( resid 80 and name HA ) ( resid 80 and name HB3 ) 3.3 1.6 1.6 volume=20194.875 peak=915 ppm1=4.166 ppm2=1.962 assign ( resid 52 and name HB ) ( resid 52 and name HA ) 3.5 1.8 1.8 volume=1517613.500 peak=916 ppm1=4.084 ppm2=4.684 assign ( resid 28 and name HB3 ) ( resid 28 and name HG ) 2.7 1.0 1.3 volume=5712585.125 peak=917 ppm1=1.963 ppm2=1.554 assign ( resid 53 and name HA ) ( resid 53 and name HB2 ) 3.4 1.7 1.7 volume=1716153.812 peak=918 ppm1=5.178 ppm2=1.780 assign ( resid 43 and name HA ) ( resid 43 and name HB2 ) 3.3 1.6 1.7 volume=2162057.125 peak=919 ppm1=5.348 ppm2=1.906 assign ( resid 94 and name HB ) ( resid 94 and name HG1 ) 3.1 1.3 1.5 volume=140841.312 peak=920 ppm1=4.323 ppm2=1.290 assign ( resid 6 and name HA ) ( resid 42 and name HB ) 3.4 1.6 1.7 volume=1291552.375 peak=921 ppm1=4.906 ppm2=2.243 assign ( resid 22 and name HA ) ( resid 22 and name H ) 3.5 1.7 1.7 volume=1438151.125 peak=922 ppm1=2.925 ppm2=7.888 assign ( resid 80 and name HB2 ) ( resid 80 and name HA ) 3.1 1.4 1.6 volume=3110235.062 peak=923 ppm1=1.527 ppm2=4.166 assign ( resid 83 and name HB2 ) ( resid 80 and name HA ) 3.4 1.7 1.7 volume=205096.000 peak=924 ppm1=3.019 ppm2=4.156 assign ( resid 7 and name HB3 ) ( resid 7 and name H ) 3.8 1.9 1.9 volume=684131.125 peak=925 ppm1=3.224 ppm2=9.139 assign ( resid 29 and name HA ) ( resid 29 and name HB3 ) 3.2 1.5 1.6 volume=2131443.250 peak=926 ppm1=3.224 ppm2=2.043 assign ( resid 20 and name HB3 ) ( resid 17 and name HA ) 3.1 1.4 1.6 volume=966631.438 peak=927 ppm1=3.279 ppm2=3.754 assign ( resid 66 and name HB3 ) ( resid 66 and name H ) 3.4 1.7 1.7 volume=1570254.125 peak=928 ppm1=1.706 ppm2=8.644 assign ( resid 21 and name HB ) ( resid 21 and name H ) 3.5 1.7 1.7 volume=83486.750 peak=929 ppm1=1.810 ppm2=8.147 assign ( resid 66 and name HD2 ) ( resid 66 and name HA ) 3.6 1.8 1.8 volume=555844.375 peak=930 ppm1=3.092 ppm2=5.479 assign ( resid 52 and name HB ) ( resid 52 and name HG1 ) 2.8 1.1 1.4 volume=5696265.125 peak=931 ppm1=4.086 ppm2=1.056 assign ( resid 82 and name HB3 ) ( resid 79 and name HA ) 3.2 1.5 1.6 volume=191831.688 peak=932 ppm1=3.037 ppm2=4.328 assign ( resid 55 and name HB2 ) ( resid 68 and name HA ) 3.1 1.4 1.5 volume=3008033.625 peak=933 ppm1=1.966 ppm2=5.586 assign ( resid 14 and name HA ) ( resid 13 and name HG13 ) 2.9 1.2 1.5 volume=3778019.500 peak=934 ppm1=4.419 ppm2=1.282 assign ( resid 40 and name HA ) ( resid 40 and name H ) 3.8 1.9 1.9 volume=504930.625 peak=935 ppm1=4.814 ppm2=8.411 assign ( resid 54 and name H ) ( resid 53 and name HA ) 3.9 2.0 2.0 volume=769686.250 peak=936 ppm1=9.001 ppm2=5.175 assign ( resid 88 and name HA ) ( resid 88 and name H ) 3.1 1.3 1.5 volume=3038835.375 peak=937 ppm1=4.018 ppm2=7.809 assign ( resid 6 and name HB ) ( resid 5 and name HA ) 3.8 1.9 1.9 volume=477302.750 peak=938 ppm1=1.730 ppm2=4.573 assign ( resid 32 and name HD# ) ( resid 32 and name HA ) 3.4 1.7 1.7 volume=19595.375 peak=939 ppm1=7.187 ppm2=5.026 assign ( resid 80 and name HB2 ) ( resid 80 and name HB3 ) 2.2 0.5 1.1 volume=7214446.312 peak=940 ppm1=1.537 ppm2=1.963 assign ( resid 39 and name HG1# ) ( resid 5 and name HG2 ) 3.4 1.6 1.7 volume=1403334.000 peak=941 ppm1=0.382 ppm2=1.993 assign ( resid 38 and name HB# ) ( resid 60 and name HA ) 3.7 1.9 1.9 volume=765893.750 peak=942 ppm1=1.136 ppm2=4.692 assign ( resid 63 and name HB ) ( resid 63 and name HA ) 2.9 1.2 1.5 volume=3715482.750 peak=943 ppm1=1.823 ppm2=4.299 assign ( resid 80 and name HB2 ) ( resid 81 and name HA ) 3.2 1.5 1.6 volume=96858.750 peak=944 ppm1=1.561 ppm2=3.673 assign ( resid 90 and name HA ) ( resid 91 and name H ) 3.7 1.9 1.9 volume=443961.500 peak=945 ppm1=3.865 ppm2=7.650 assign ( resid 31 and name HB3 ) ( resid 31 and name H ) 4.1 2.0 1.9 volume=87792.938 peak=946 ppm1=2.638 ppm2=7.725 assign ( resid 17 and name HG13 ) ( resid 17 and name HD1# ) 3.2 1.5 1.6 volume=645726.625 peak=947 ppm1=0.950 ppm2=0.667 assign ( resid 24 and name HB2 ) ( resid 24 and name HA ) 2.8 1.1 1.4 volume=4176177.375 peak=948 ppm1=1.484 ppm2=4.027 assign ( resid 2 and name HB ) ( resid 2 and name HA ) 3.2 1.4 1.6 volume=903634.750 peak=949 ppm1=1.508 ppm2=4.320 assign ( resid 20 and name HA ) ( resid 23 and name HB3 ) 3.1 1.4 1.5 volume=1003856.375 peak=950 ppm1=4.108 ppm2=1.861 assign ( resid 76 and name HB# ) ( resid 71 and name HD22 ) 3.7 1.9 1.9 volume=735788.625 peak=951 ppm1=1.430 ppm2=7.807 assign ( resid 26 and name HA2 ) ( resid 26 and name HA3 ) 2.8 1.1 1.4 volume=4268412.000 peak=952 ppm1=3.944 ppm2=4.321 assign ( resid 74 and name HA ) ( resid 77 and name H ) 3.2 1.5 1.6 volume=1835253.000 peak=953 ppm1=3.830 ppm2=8.497 assign ( resid 58 and name HB ) ( resid 65 and name HB2 ) 3.2 1.5 1.6 volume=2161814.000 peak=954 ppm1=1.897 ppm2=1.403 assign ( resid 22 and name HA ) ( resid 25 and name H ) 4.2 2.1 1.8 volume=494189.000 peak=955 ppm1=2.927 ppm2=8.272 assign ( resid 79 and name HB2 ) ( resid 76 and name HA ) 3.2 1.5 1.6 volume=252003.250 peak=956 ppm1=2.958 ppm2=4.149 assign ( resid 54 and name HG2# ) ( resid 52 and name HB ) 3.7 1.8 1.8 volume=1173254.438 peak=957 ppm1=0.793 ppm2=4.086 assign ( resid 89 and name HA ) ( resid 92 and name HB3 ) 3.4 1.6 1.7 volume=1065164.500 peak=958 ppm1=3.780 ppm2=3.272 assign ( resid 31 and name HB3 ) ( resid 31 and name HA ) 3.3 1.6 1.7 volume=629566.812 peak=959 ppm1=2.638 ppm2=4.510 assign ( resid 17 and name HD1# ) ( resid 13 and name HA ) 3.4 1.7 1.7 volume=1284768.250 peak=960 ppm1=0.640 ppm2=3.978 assign ( resid 85 and name HA ) ( resid 88 and name H ) 4.1 2.1 1.9 volume=409863.250 peak=961 ppm1=3.970 ppm2=7.803 assign ( resid 44 and name HA ) ( resid 45 and name HG3 ) 3.9 2.0 2.0 volume=796687.562 peak=962 ppm1=5.011 ppm2=1.061 assign ( resid 2 and name HA ) ( resid 3 and name H ) 2.8 1.0 1.4 volume=5192270.500 peak=963 ppm1=4.324 ppm2=8.131 assign ( resid 45 and name HB3 ) ( resid 45 and name HA ) 3.6 1.8 1.8 volume=1306922.000 peak=964 ppm1=1.709 ppm2=4.941 assign ( resid 86 and name HA ) ( resid 88 and name H ) 3.9 1.9 1.9 volume=460499.250 peak=965 ppm1=3.664 ppm2=7.793 assign ( resid 29 and name HA ) ( resid 32 and name HD# ) 3.5 1.7 1.7 volume=1182363.750 peak=966 ppm1=3.225 ppm2=7.194 assign ( resid 50 and name HA ) ( resid 50 and name HB2 ) 3.3 1.6 1.6 volume=2201130.688 peak=967 ppm1=4.421 ppm2=3.690 assign ( resid 17 and name HG13 ) ( resid 17 and name HA ) 3.1 1.4 1.6 volume=1876499.375 peak=968 ppm1=0.949 ppm2=3.744 assign ( resid 55 and name HA ) ( resid 55 and name H ) 2.8 1.1 1.4 volume=3890800.625 peak=969 ppm1=5.246 ppm2=9.013 assign ( resid 86 and name HA ) ( resid 86 and name HB3 ) 3.0 1.3 1.5 volume=2209.000 peak=970 ppm1=3.670 ppm2=2.110 assign ( resid 39 and name HB ) ( resid 39 and name HA ) 3.4 1.6 1.7 volume=1294508.125 peak=971 ppm1=1.760 ppm2=4.508 assign ( resid 13 and name HD1# ) ( resid 13 and name HB ) 3.5 1.8 1.8 volume=1058484.125 peak=972 ppm1=0.503 ppm2=2.109 assign ( resid 51 and name HB# ) ( resid 46 and name HB ) 3.1 1.3 1.5 volume=3493387.750 peak=973 ppm1=1.228 ppm2=4.146 assign ( resid 17 and name HG2# ) ( resid 18 and name H ) 3.2 1.5 1.6 volume=1916592.875 peak=974 ppm1=0.760 ppm2=8.329 assign ( resid 2 and name HA ) ( resid 38 and name HB# ) 3.4 1.6 1.7 volume=915778.000 peak=975 ppm1=4.321 ppm2=1.150 assign ( resid 25 and name HG2# ) ( resid 4 and name HD# ) 2.8 1.1 1.4 volume=1647981.000 peak=976 ppm1=1.003 ppm2=7.040 assign ( resid 88 and name HB3 ) ( resid 88 and name HA ) 3.0 1.3 1.5 volume=55260.250 peak=977 ppm1=2.250 ppm2=4.022 assign ( resid 13 and name HB ) ( resid 14 and name H ) 3.1 1.4 1.6 volume=1193559.000 peak=978 ppm1=2.115 ppm2=7.030 assign ( resid 54 and name HA ) ( resid 54 and name HG2# ) 2.9 1.2 1.4 volume=25056.875 peak=979 ppm1=5.063 ppm2=0.798 assign ( resid 79 and name HA ) ( resid 82 and name H ) 2.9 1.1 1.4 volume=2790313.875 peak=980 ppm1=4.325 ppm2=8.675 assign ( resid 46 and name HB ) ( resid 46 and name HA ) 3.0 1.3 1.5 volume=3719928.000 peak=981 ppm1=4.143 ppm2=4.806 assign ( resid 27 and name HB2 ) ( resid 27 and name HA ) 2.7 1.0 1.4 volume=2051073.812 peak=982 ppm1=1.950 ppm2=4.254 assign ( resid 96 and name HB ) ( resid 96 and name H ) 3.3 1.6 1.7 volume=1854402.500 peak=983 ppm1=1.821 ppm2=7.866 assign ( resid 17 and name HB ) ( resid 18 and name H ) 3.5 1.7 1.7 volume=1449819.500 peak=984 ppm1=1.814 ppm2=8.334 assign ( resid 86 and name HA ) ( resid 28 and name HD1# ) 3.4 1.7 1.7 volume=82273.188 peak=985 ppm1=3.665 ppm2=0.949 assign ( resid 77 and name HA3 ) ( resid 76 and name H ) 4.1 2.1 1.9 volume=523654.625 peak=986 ppm1=3.642 ppm2=7.597 assign ( resid 28 and name HA ) ( resid 28 and name HG ) 2.7 1.0 1.3 volume=2279530.500 peak=987 ppm1=4.190 ppm2=1.556 assign ( resid 73 and name HB2 ) ( resid 73 and name HB3 ) 2.6 0.8 1.3 volume=3106151.500 peak=988 ppm1=2.488 ppm2=2.912 assign ( resid 45 and name HB2 ) ( resid 45 and name HA ) 3.5 1.7 1.7 volume=1536928.750 peak=989 ppm1=1.648 ppm2=4.924 assign ( resid 58 and name HB ) ( resid 56 and name HG2# ) 3.2 1.5 1.6 volume=2238395.250 peak=990 ppm1=1.903 ppm2=0.858 assign ( resid 14 and name HG2# ) ( resid 15 and name H ) 3.5 1.8 1.8 volume=1008384.625 peak=991 ppm1=1.217 ppm2=8.824 assign ( resid 78 and name HB ) ( resid 74 and name HD2# ) 3.5 1.7 1.7 volume=1588877.438 peak=992 ppm1=2.328 ppm2=0.712 assign ( resid 25 and name HA ) ( resid 25 and name HB ) 3.0 1.3 1.5 volume=1194016.938 peak=993 ppm1=4.090 ppm2=2.121 assign ( resid 68 and name HB3 ) ( resid 69 and name H ) 3.8 1.9 1.9 volume=659070.875 peak=994 ppm1=1.970 ppm2=8.899 assign ( resid 84 and name HB3 ) ( resid 84 and name HA ) 3.5 1.8 1.8 volume=1313213.375 peak=995 ppm1=2.048 ppm2=4.031 assign ( resid 65 and name HA ) ( resid 66 and name H ) 2.8 1.1 1.4 volume=3765192.125 peak=996 ppm1=4.586 ppm2=8.656 assign ( resid 93 and name HG3 ) ( resid 94 and name HA ) 3.5 1.7 1.7 volume=1120552.250 peak=997 ppm1=1.573 ppm2=4.252 assign ( resid 65 and name HA ) ( resid 65 and name HB2 ) 3.5 1.8 1.8 volume=1443020.188 peak=998 ppm1=4.591 ppm2=1.374 assign ( resid 20 and name HA ) ( resid 23 and name HB3 ) 3.4 1.7 1.7 volume=1652132.625 peak=999 ppm1=4.107 ppm2=1.864 assign ( resid 20 and name HB3 ) ( resid 17 and name HG2# ) 3.7 1.8 1.8 volume=803525.000 peak=1000 ppm1=3.275 ppm2=0.745 assign ( resid 21 and name HA ) ( resid 22 and name H ) 3.6 1.8 1.8 volume=1143656.625 peak=1001 ppm1=3.276 ppm2=7.880 assign ( resid 70 and name HA ) ( resid 71 and name H ) 2.9 1.2 1.4 volume=3691736.250 peak=1002 ppm1=5.456 ppm2=9.050 assign ( resid 1 and name HA ) ( resid 1 and name HG2 ) 3.5 1.7 1.7 volume=787643.250 peak=1003 ppm1=4.235 ppm2=2.589 assign ( resid 17 and name HG13 ) ( resid 17 and name HA ) 3.5 1.8 1.8 volume=1436742.188 peak=1004 ppm1=0.949 ppm2=3.744 assign ( resid 76 and name HA ) ( resid 76 and name H ) 3.2 1.5 1.6 volume=2061175.000 peak=1005 ppm1=4.145 ppm2=7.599 assign ( resid 45 and name HB3 ) ( resid 45 and name HA ) 3.5 1.7 1.7 volume=1449631.500 peak=1006 ppm1=1.713 ppm2=4.918 assign ( resid 56 and name HB ) ( resid 57 and name H ) 3.5 1.8 1.8 volume=1004106.625 peak=1007 ppm1=1.860 ppm2=8.882 assign ( resid 32 and name HB2 ) ( resid 35 and name HG1# ) 3.3 1.6 1.7 volume=1841140.375 peak=1008 ppm1=3.268 ppm2=0.959 assign ( resid 32 and name HB3 ) ( resid 35 and name HG1# ) 3.8 1.9 1.9 volume=489651.875 peak=1009 ppm1=3.124 ppm2=0.956 assign ( resid 34 and name HA ) ( resid 34 and name HB2 ) 2.5 0.8 1.3 volume=1851503.188 peak=1010 ppm1=4.586 ppm2=2.737 assign ( resid 38 and name HA ) ( resid 39 and name HG1# ) 3.6 1.8 1.8 volume=574798.625 peak=1011 ppm1=4.269 ppm2=0.361 assign ( resid 31 and name HB2 ) ( resid 32 and name HD# ) 3.0 1.3 1.5 volume=1125704.750 peak=1012 ppm1=3.085 ppm2=7.186 assign ( resid 74 and name HA ) ( resid 75 and name H ) 3.9 1.9 1.9 volume=585720.875 peak=1013 ppm1=3.828 ppm2=7.466 assign ( resid 32 and name HA ) ( resid 32 and name H ) 3.4 1.7 1.7 volume=1660752.125 peak=1014 ppm1=5.026 ppm2=7.690 assign ( resid 6 and name HG2# ) ( resid 6 and name HB ) 2.4 0.7 1.2 volume=3257303.812 peak=1015 ppm1=0.701 ppm2=1.729 assign ( resid 63 and name HG1# ) ( resid 63 and name HA ) 3.5 1.8 1.8 volume=665.375 peak=1016 ppm1=0.417 ppm2=4.297 assign ( resid 46 and name HB ) ( resid 45 and name H ) 4.1 2.0 1.9 volume=534902.375 peak=1017 ppm1=4.150 ppm2=9.168 assign ( resid 88 and name HB3 ) ( resid 65 and name HD2# ) 3.3 1.5 1.6 volume=1646115.750 peak=1018 ppm1=2.237 ppm2=0.750 assign ( resid 66 and name HB3 ) ( resid 64 and name HG2# ) 3.4 1.7 1.7 volume=207511.875 peak=1019 ppm1=1.702 ppm2=0.938 assign ( resid 89 and name HA ) ( resid 91 and name H ) 3.9 1.9 1.9 volume=290122.125 peak=1020 ppm1=3.784 ppm2=7.664 assign ( resid 6 and name HB ) ( resid 6 and name HD1# ) 3.1 1.4 1.6 volume=3071291.188 peak=1021 ppm1=1.729 ppm2=0.815 assign ( resid 85 and name HB3 ) ( resid 82 and name HA ) 4.0 2.0 2.0 volume=464041.250 peak=1022 ppm1=1.264 ppm2=4.315 assign ( resid 12 and name HA ) ( resid 12 and name HG1 ) 2.6 0.8 1.3 volume=176540.125 peak=1023 ppm1=4.183 ppm2=1.115 assign ( resid 17 and name HG13 ) ( resid 17 and name HB ) 3.5 1.7 1.7 volume=1123657.000 peak=1024 ppm1=0.945 ppm2=1.812 assign ( resid 76 and name HA ) ( resid 79 and name HB3 ) 3.4 1.7 1.7 volume=192007.375 peak=1025 ppm1=4.146 ppm2=2.715 assign ( resid 23 and name HB2 ) ( resid 23 and name HA ) 3.1 1.4 1.6 volume=2092448.625 peak=1026 ppm1=2.034 ppm2=3.891 assign ( resid 14 and name HG2# ) ( resid 14 and name HB ) 2.4 0.7 1.2 volume=4275394.750 peak=1027 ppm1=1.221 ppm2=4.135 assign ( resid 45 and name HA ) ( resid 45 and name HB2 ) 3.1 1.4 1.6 volume=2628213.750 peak=1028 ppm1=4.919 ppm2=1.674 assign ( resid 63 and name HA ) ( resid 63 and name HB ) 3.0 1.3 1.5 volume=141083.688 peak=1029 ppm1=4.291 ppm2=1.828 assign ( resid 67 and name HB# ) ( resid 81 and name H ) 3.1 1.4 1.5 volume=2348630.250 peak=1030 ppm1=1.370 ppm2=8.569 assign ( resid 70 and name HA ) ( resid 54 and name HG2# ) 4.0 2.0 2.0 volume=307437.625 peak=1031 ppm1=5.458 ppm2=0.800 assign ( resid 80 and name HA ) ( resid 81 and name H ) 4.0 2.0 2.0 volume=498802.250 peak=1032 ppm1=4.165 ppm2=8.619 assign ( resid 42 and name HG1# ) ( resid 42 and name H ) 3.2 1.5 1.6 volume=1845896.625 peak=1033 ppm1=1.015 ppm2=9.318 assign ( resid 39 and name HG2# ) ( resid 40 and name H ) 3.5 1.7 1.7 volume=1139779.125 peak=1034 ppm1=0.731 ppm2=8.425 assign ( resid 74 and name HB3 ) ( resid 74 and name H ) 3.4 1.7 1.7 volume=1682929.625 peak=1035 ppm1=1.474 ppm2=8.503 assign ( resid 66 and name HA ) ( resid 66 and name H ) 3.5 1.7 1.7 volume=1448664.125 peak=1036 ppm1=5.496 ppm2=8.638 assign ( resid 89 and name HA ) ( resid 92 and name HB3 ) 3.6 1.8 1.8 volume=83794.938 peak=1037 ppm1=3.780 ppm2=3.272 assign ( resid 16 and name HB# ) ( resid 16 and name H ) 3.2 1.5 1.6 volume=1810628.625 peak=1038 ppm1=1.462 ppm2=8.153 assign ( resid 39 and name HB ) ( resid 39 and name HA ) 3.0 1.3 1.5 volume=1278719.688 peak=1039 ppm1=1.760 ppm2=4.508 assign ( resid 63 and name HA ) ( resid 63 and name H ) 3.6 1.8 1.8 volume=965998.250 peak=1040 ppm1=4.297 ppm2=7.161 assign ( resid 85 and name HA ) ( resid 65 and name HD2# ) 2.8 1.1 1.4 volume=3920893.750 peak=1041 ppm1=3.974 ppm2=0.781 assign ( resid 85 and name HB3 ) ( resid 85 and name HA ) 3.7 1.9 1.9 volume=148338.188 peak=1042 ppm1=1.269 ppm2=3.976 assign ( resid 46 and name HB ) ( resid 46 and name H ) 3.6 1.8 1.8 volume=1079441.125 peak=1043 ppm1=4.155 ppm2=8.274 assign ( resid 70 and name HA ) ( resid 53 and name HA ) 1.8 0.1 0.9 volume=9000000.000 peak=1044 ppm1=5.459 ppm2=5.173 assign ( resid 24 and name HB2 ) ( resid 21 and name HA ) 3.6 1.8 1.8 volume=56952.688 peak=1045 ppm1=1.491 ppm2=3.272 assign ( resid 57 and name HA ) ( resid 58 and name H ) 3.0 1.3 1.5 volume=3167614.000 peak=1046 ppm1=5.275 ppm2=9.255 assign ( resid 42 and name HB ) ( resid 42 and name HG2# ) 2.9 1.1 1.4 volume=3614528.875 peak=1047 ppm1=2.238 ppm2=0.851 assign ( resid 12 and name HB ) ( resid 12 and name H ) 3.6 1.8 1.8 volume=848201.750 peak=1048 ppm1=3.970 ppm2=8.171 assign ( resid 66 and name HB3 ) ( resid 66 and name HD2 ) 3.1 1.4 1.5 volume=2153408.625 peak=1049 ppm1=1.695 ppm2=3.089 assign ( resid 43 and name HA ) ( resid 43 and name HB2 ) 3.2 1.5 1.6 volume=1300636.750 peak=1050 ppm1=5.348 ppm2=1.906 assign ( resid 52 and name HB ) ( resid 52 and name HG1 ) 2.9 1.1 1.4 volume=4587412.375 peak=1051 ppm1=4.086 ppm2=1.056 assign ( resid 75 and name HB3 ) ( resid 75 and name HA ) 3.3 1.6 1.6 volume=1618481.375 peak=1052 ppm1=2.575 ppm2=3.738 assign ( resid 4 and name HD# ) ( resid 4 and name HB2 ) 3.4 1.7 1.7 volume=1837417.062 peak=1053 ppm1=7.063 ppm2=2.564 assign ( resid 60 and name HB3 ) ( resid 60 and name HA ) 3.3 1.6 1.7 volume=9088.750 peak=1054 ppm1=1.561 ppm2=4.664 assign ( resid 66 and name HA ) ( resid 57 and name HA ) 3.1 1.4 1.6 volume=81272.000 peak=1055 ppm1=5.494 ppm2=5.274 assign ( resid 76 and name HA ) ( resid 79 and name HB2 ) 3.1 1.4 1.5 volume=2656552.500 peak=1056 ppm1=4.149 ppm2=2.958 assign ( resid 51 and name HA ) ( resid 52 and name H ) 2.8 1.1 1.4 volume=4516238.750 peak=1057 ppm1=4.543 ppm2=8.054 assign ( resid 44 and name HA ) ( resid 44 and name HG1# ) 2.8 1.0 1.4 volume=5028384.250 peak=1058 ppm1=5.013 ppm2=0.787 assign ( resid 94 and name HB ) ( resid 94 and name H ) 3.7 1.9 1.9 volume=968341.875 peak=1059 ppm1=4.318 ppm2=7.906 assign ( resid 64 and name HG2# ) ( resid 64 and name HB ) 2.9 1.2 1.5 volume=113056.875 peak=1060 ppm1=0.936 ppm2=3.878 assign ( resid 82 and name HB3 ) ( resid 82 and name HB2 ) 2.8 1.1 1.4 volume=5160950.875 peak=1061 ppm1=3.041 ppm2=2.532 assign ( resid 78 and name HB ) ( resid 75 and name HD# ) 3.5 1.7 1.7 volume=24253.000 peak=1062 ppm1=2.329 ppm2=6.849 assign ( resid 46 and name HB ) ( resid 51 and name HB# ) 2.9 1.1 1.4 volume=3937153.000 peak=1063 ppm1=4.146 ppm2=1.228 assign ( resid 74 and name HD2# ) ( resid 74 and name HB2 ) 3.3 1.6 1.7 volume=2062633.000 peak=1064 ppm1=0.728 ppm2=1.202 assign ( resid 55 and name HB2 ) ( resid 55 and name HB3 ) 2.3 0.6 1.1 volume=5856502.750 peak=1065 ppm1=1.960 ppm2=2.116 assign ( resid 38 and name HB# ) ( resid 39 and name H ) 3.0 1.3 1.5 volume=2742804.250 peak=1066 ppm1=1.142 ppm2=8.213 assign ( resid 2 and name HD1# ) ( resid 2 and name HB ) 2.4 0.7 1.2 volume=2455213.250 peak=1067 ppm1=0.671 ppm2=1.464 assign ( resid 73 and name HB2 ) ( resid 73 and name HB3 ) 2.9 1.2 1.5 volume=3376100.500 peak=1068 ppm1=2.488 ppm2=2.912 assign ( resid 66 and name HA ) ( resid 66 and name HG2 ) 3.4 1.7 1.7 volume=1565246.625 peak=1069 ppm1=5.501 ppm2=1.438 assign ( resid 71 and name HB3 ) ( resid 77 and name HA3 ) 3.5 1.7 1.7 volume=4801.562 peak=1070 ppm1=2.508 ppm2=3.637 assign ( resid 62 and name HB3 ) ( resid 62 and name HA ) 2.8 1.1 1.4 volume=4280657.000 peak=1071 ppm1=2.950 ppm2=4.750 assign ( resid 81 and name HA ) ( resid 84 and name H ) 3.6 1.8 1.8 volume=912562.000 peak=1072 ppm1=3.672 ppm2=7.857 assign ( resid 56 and name HA ) ( resid 56 and name HB ) 3.5 1.8 1.8 volume=1351735.250 peak=1073 ppm1=5.338 ppm2=1.870 assign ( resid 86 and name HA ) ( resid 86 and name H ) 3.2 1.5 1.6 volume=1731804.000 peak=1074 ppm1=3.665 ppm2=8.662 assign ( resid 74 and name HA ) ( resid 73 and name HA ) 3.9 1.9 1.9 volume=605683.375 peak=1075 ppm1=3.831 ppm2=4.797 assign ( resid 66 and name HB3 ) ( resid 67 and name H ) 3.4 1.7 1.7 volume=1682102.875 peak=1076 ppm1=1.700 ppm2=8.846 assign ( resid 57 and name HB ) ( resid 57 and name HA ) 3.3 1.6 1.7 volume=1841953.750 peak=1077 ppm1=3.973 ppm2=5.280 assign ( resid 16 and name HA ) ( resid 19 and name HB3 ) 3.2 1.4 1.6 volume=1993658.750 peak=1078 ppm1=4.173 ppm2=2.844 assign ( resid 54 and name HG2# ) ( resid 54 and name HB ) 2.8 1.0 1.4 volume=290954.375 peak=1079 ppm1=0.776 ppm2=1.570 assign ( resid 17 and name HB ) ( resid 17 and name HA ) 3.5 1.8 1.8 volume=612440.375 peak=1080 ppm1=1.808 ppm2=3.759 assign ( resid 57 and name HG1 ) ( resid 57 and name HA ) 2.9 1.2 1.5 volume=3050227.750 peak=1081 ppm1=1.130 ppm2=5.267 assign ( resid 79 and name HB3 ) ( resid 79 and name H ) 3.7 1.8 1.8 volume=839607.375 peak=1082 ppm1=2.725 ppm2=8.428 assign ( resid 49 and name HA ) ( resid 49 and name HB3 ) 2.7 0.9 1.3 volume=5648918.250 peak=1083 ppm1=4.777 ppm2=2.905 assign ( resid 58 and name HA ) ( resid 41 and name H ) 2.8 1.1 1.4 volume=3913952.625 peak=1084 ppm1=5.068 ppm2=9.051 assign ( resid 13 and name HA ) ( resid 13 and name HG13 ) 3.2 1.5 1.6 volume=1911161.500 peak=1085 ppm1=3.973 ppm2=1.270 assign ( resid 85 and name HB3 ) ( resid 85 and name HA ) 3.2 1.5 1.6 volume=1956466.625 peak=1086 ppm1=1.265 ppm2=3.959 assign ( resid 87 and name HA ) ( resid 87 and name HB2 ) 3.0 1.3 1.5 volume=87597.938 peak=1087 ppm1=3.929 ppm2=1.981 assign ( resid 39 and name HG1# ) ( resid 5 and name H ) 4.5 2.2 1.5 volume=246055.875 peak=1088 ppm1=0.376 ppm2=8.784 assign ( resid 74 and name HA ) ( resid 74 and name HB3 ) 3.1 1.4 1.6 volume=1826195.312 peak=1089 ppm1=3.824 ppm2=1.472 assign ( resid 57 and name HG1 ) ( resid 41 and name HB2 ) 3.5 1.8 1.8 volume=470874.875 peak=1090 ppm1=1.138 ppm2=3.297 assign ( resid 6 and name HA ) ( resid 42 and name HB ) 3.2 1.4 1.6 volume=253280.938 peak=1091 ppm1=4.920 ppm2=2.240 assign ( resid 92 and name HA ) ( resid 92 and name HB2 ) 3.0 1.3 1.5 volume=2694901.875 peak=1092 ppm1=4.506 ppm2=3.074 assign ( resid 65 and name HB3 ) ( resid 65 and name HB2 ) 2.9 1.2 1.4 volume=3949835.750 peak=1093 ppm1=1.796 ppm2=1.380 assign ( resid 2 and name HB ) ( resid 2 and name HA ) 3.2 1.5 1.6 volume=1411571.562 peak=1094 ppm1=1.490 ppm2=4.326 assign ( resid 32 and name HB2 ) ( resid 33 and name HA ) 3.5 1.8 1.8 volume=1059633.750 peak=1095 ppm1=3.268 ppm2=4.527 assign ( resid 7 and name HB2 ) ( resid 7 and name H ) 3.5 1.8 1.8 volume=1296060.500 peak=1096 ppm1=3.074 ppm2=9.141 assign ( resid 74 and name HA ) ( resid 77 and name HA3 ) 3.8 1.9 1.9 volume=968332.062 peak=1097 ppm1=3.827 ppm2=3.660 assign ( resid 30 and name HA ) ( resid 30 and name H ) 3.3 1.6 1.7 volume=1469324.000 peak=1098 ppm1=4.071 ppm2=7.233 assign ( resid 17 and name HB ) ( resid 18 and name HA ) 3.3 1.6 1.7 volume=674151.250 peak=1099 ppm1=1.804 ppm2=3.554 assign ( resid 65 and name HB2 ) ( resid 65 and name H ) 3.9 2.0 2.0 volume=492343.750 peak=1100 ppm1=1.372 ppm2=8.273 assign ( resid 65 and name HD2# ) ( resid 65 and name HA ) 3.0 1.3 1.5 volume=2334744.000 peak=1101 ppm1=0.748 ppm2=4.557 assign ( resid 38 and name HB# ) ( resid 2 and name HD1# ) 2.8 1.1 1.4 volume=1765775.062 peak=1102 ppm1=1.147 ppm2=0.674 assign ( resid 33 and name HB3 ) ( resid 33 and name HA ) 2.7 1.0 1.4 volume=4837516.250 peak=1103 ppm1=2.808 ppm2=4.538 assign ( resid 10 and name HA ) ( resid 10 and name HB2 ) 3.0 1.3 1.5 volume=2778054.250 peak=1104 ppm1=4.386 ppm2=2.955 assign ( resid 37 and name HA ) ( resid 37 and name HB3 ) 3.1 1.3 1.5 volume=2829625.875 peak=1105 ppm1=4.880 ppm2=2.711 assign ( resid 16 and name HA ) ( resid 16 and name HB# ) 2.6 0.9 1.3 volume=8858010.438 peak=1106 ppm1=4.167 ppm2=1.460 assign ( resid 76 and name HB# ) ( resid 73 and name HB2 ) 3.6 1.8 1.8 volume=1304396.750 peak=1107 ppm1=1.428 ppm2=2.493 assign ( resid 61 and name HA ) ( resid 61 and name H ) 3.9 2.0 2.0 volume=554288.000 peak=1108 ppm1=3.995 ppm2=8.108 assign ( resid 53 and name HA ) ( resid 70 and name HB3 ) 3.4 1.7 1.7 volume=1537012.500 peak=1109 ppm1=5.178 ppm2=1.607 assign ( resid 75 and name HB2 ) ( resid 76 and name H ) 3.7 1.8 1.8 volume=842364.625 peak=1110 ppm1=2.896 ppm2=7.589 assign ( resid 76 and name HA ) ( resid 76 and name HB# ) 2.7 1.0 1.3 volume=157702.125 peak=1111 ppm1=4.145 ppm2=1.441 assign ( resid 75 and name HB2 ) ( resid 75 and name HB3 ) 2.4 0.7 1.2 volume=4228132.562 peak=1112 ppm1=2.899 ppm2=2.577 assign ( resid 44 and name HA ) ( resid 44 and name HB ) 3.5 1.8 1.8 volume=1293419.125 peak=1113 ppm1=5.010 ppm2=1.886 assign ( resid 22 and name HA ) ( resid 21 and name H ) 4.0 2.0 2.0 volume=465637.500 peak=1114 ppm1=2.925 ppm2=8.155 assign ( resid 12 and name HG1 ) ( resid 12 and name HB ) 2.2 0.5 1.1 volume=476990.625 peak=1115 ppm1=1.124 ppm2=3.965 assign ( resid 42 and name HA ) ( resid 42 and name HB ) 3.9 2.0 2.0 volume=91541.250 peak=1116 ppm1=5.122 ppm2=2.235 assign ( resid 17 and name HA ) ( resid 17 and name HB ) 3.5 1.8 1.8 volume=33864.250 peak=1117 ppm1=3.759 ppm2=1.808 assign ( resid 7 and name HB2 ) ( resid 43 and name HG3 ) 4.2 2.1 1.8 volume=356717.875 peak=1118 ppm1=3.068 ppm2=1.374 assign ( resid 65 and name HB3 ) ( resid 56 and name HG2# ) 3.2 1.5 1.6 volume=1752970.750 peak=1119 ppm1=1.795 ppm2=0.874 assign ( resid 52 and name HG1 ) ( resid 74 and name HA ) 4.0 2.0 2.0 volume=719714.625 peak=1120 ppm1=1.052 ppm2=3.829 assign ( resid 68 and name HA ) ( resid 68 and name HB3 ) 3.0 1.3 1.5 volume=3214291.375 peak=1121 ppm1=5.587 ppm2=1.960 assign ( resid 29 and name HB3 ) ( resid 29 and name HA ) 3.5 1.7 1.7 volume=15321.688 peak=1122 ppm1=2.043 ppm2=3.224 assign ( resid 63 and name HB ) ( resid 63 and name H ) 3.9 2.0 2.0 volume=530671.375 peak=1123 ppm1=1.825 ppm2=7.138 assign ( resid 2 and name HB ) ( resid 38 and name HB# ) 4.0 2.0 2.0 volume=175892.500 peak=1124 ppm1=1.520 ppm2=1.158 assign ( resid 31 and name HA ) ( resid 31 and name HB3 ) 3.4 1.7 1.7 volume=852456.500 peak=1125 ppm1=4.496 ppm2=2.631 assign ( resid 1 and name HB3 ) ( resid 1 and name HG2 ) 3.4 1.6 1.7 volume=1125947.375 peak=1126 ppm1=2.189 ppm2=2.578 assign ( resid 41 and name HB2 ) ( resid 41 and name HA ) 3.5 1.7 1.7 volume=1575166.750 peak=1127 ppm1=3.256 ppm2=5.085 assign ( resid 75 and name HB3 ) ( resid 76 and name H ) 3.8 1.9 1.9 volume=629451.875 peak=1128 ppm1=2.577 ppm2=7.596 assign ( resid 26 and name HA3 ) ( resid 25 and name HG2# ) 4.0 2.0 2.0 volume=639509.750 peak=1129 ppm1=4.323 ppm2=0.993 assign ( resid 38 and name HA ) ( resid 39 and name H ) 2.7 1.0 1.3 volume=5787624.750 peak=1130 ppm1=4.265 ppm2=8.236 assign ( resid 23 and name HG2 ) ( resid 23 and name H ) 3.7 1.9 1.9 volume=758250.375 peak=1131 ppm1=2.235 ppm2=8.159 assign ( resid 17 and name HA ) ( resid 20 and name HB2 ) 3.7 1.9 1.9 volume=583392.625 peak=1132 ppm1=3.767 ppm2=3.024 assign ( resid 79 and name HA ) ( resid 79 and name H ) 3.0 1.3 1.5 volume=1683377.000 peak=1133 ppm1=4.327 ppm2=8.428 assign ( resid 17 and name HG13 ) ( resid 17 and name H ) 3.7 1.8 1.8 volume=988446.875 peak=1134 ppm1=0.947 ppm2=7.362 assign ( resid 65 and name HG ) ( resid 66 and name H ) 3.5 1.7 1.7 volume=1099441.750 peak=1135 ppm1=1.851 ppm2=8.694 assign ( resid 31 and name HB3 ) ( resid 32 and name HD# ) 3.0 1.3 1.5 volume=1120317.625 peak=1136 ppm1=2.635 ppm2=7.180 assign ( resid 4 and name HB3 ) ( resid 4 and name HA ) 3.4 1.7 1.7 volume=135526.688 peak=1137 ppm1=3.047 ppm2=4.952 assign ( resid 74 and name HA ) ( resid 52 and name HG1 ) 4.0 2.0 2.0 volume=456235.000 peak=1138 ppm1=3.829 ppm2=1.052 assign ( resid 96 and name HB ) ( resid 96 and name HD1# ) 2.8 1.0 1.4 volume=5265094.000 peak=1139 ppm1=1.833 ppm2=0.857 assign ( resid 73 and name HB2 ) ( resid 73 and name HA ) 3.1 1.4 1.6 volume=1513347.375 peak=1140 ppm1=2.493 ppm2=4.798 assign ( resid 70 and name HA ) ( resid 53 and name HA ) 2.7 0.9 1.3 volume=2495258.125 peak=1141 ppm1=5.462 ppm2=5.177 assign ( resid 42 and name HG1# ) ( resid 6 and name HA ) 3.9 2.0 2.0 volume=752730.938 peak=1142 ppm1=1.014 ppm2=4.909 assign ( resid 77 and name HA3 ) ( resid 77 and name H ) 3.0 1.2 1.5 volume=2920769.125 peak=1143 ppm1=3.645 ppm2=8.479 assign ( resid 31 and name HB2 ) ( resid 31 and name HB3 ) 2.6 0.9 1.3 volume=2866171.625 peak=1144 ppm1=3.089 ppm2=2.638 assign ( resid 6 and name HA ) ( resid 6 and name HD1# ) 3.2 1.5 1.6 volume=2544906.062 peak=1145 ppm1=4.919 ppm2=0.834 assign ( resid 76 and name HB# ) ( resid 77 and name H ) 3.1 1.4 1.6 volume=2203703.625 peak=1146 ppm1=1.432 ppm2=8.497 assign ( resid 78 and name HB ) ( resid 75 and name HD# ) 3.5 1.8 1.8 volume=1328025.750 peak=1147 ppm1=2.329 ppm2=6.849 assign ( resid 81 and name HA ) ( resid 80 and name HB2 ) 3.1 1.4 1.5 volume=488788.000 peak=1148 ppm1=3.673 ppm2=1.561 assign ( resid 66 and name HG2 ) ( resid 66 and name HB3 ) 2.9 1.2 1.4 volume=1118901.375 peak=1149 ppm1=1.469 ppm2=1.704 assign ( resid 55 and name HB3 ) ( resid 68 and name HA ) 3.4 1.7 1.7 volume=1746333.312 peak=1150 ppm1=2.114 ppm2=5.586 assign ( resid 55 and name HA ) ( resid 68 and name HA ) 2.5 0.8 1.3 volume=3556253.500 peak=1151 ppm1=5.251 ppm2=5.585 assign ( resid 11 and name HB3 ) ( resid 11 and name H ) 3.9 2.0 2.0 volume=320489.625 peak=1152 ppm1=1.678 ppm2=7.573 assign ( resid 45 and name HA ) ( resid 45 and name H ) 3.7 1.8 1.8 volume=649130.000 peak=1153 ppm1=4.918 ppm2=9.148 assign ( resid 68 and name HA ) ( resid 55 and name HA ) 1.9 0.2 1.0 volume=6603120.750 peak=1154 ppm1=5.576 ppm2=5.242 assign ( resid 55 and name HB3 ) ( resid 55 and name HA ) 3.2 1.5 1.6 volume=94995.875 peak=1155 ppm1=2.134 ppm2=5.249 assign ( resid 6 and name HA ) ( resid 6 and name HB ) 3.5 1.7 1.7 volume=688443.500 peak=1156 ppm1=4.907 ppm2=1.724 assign ( resid 32 and name HA ) ( resid 32 and name HD# ) 3.2 1.5 1.6 volume=2285440.875 peak=1157 ppm1=5.026 ppm2=7.187 assign ( resid 1 and name HB3 ) ( resid 1 and name HA ) 3.2 1.5 1.6 volume=2510533.812 peak=1158 ppm1=2.186 ppm2=4.232 assign ( resid 75 and name HB3 ) ( resid 75 and name H ) 3.5 1.7 1.7 volume=1132632.250 peak=1159 ppm1=2.580 ppm2=7.466 assign ( resid 50 and name HB3 ) ( resid 50 and name HA ) 3.3 1.6 1.7 volume=1291190.750 peak=1160 ppm1=3.773 ppm2=4.419 assign ( resid 7 and name HA ) ( resid 8 and name H ) 3.4 1.6 1.7 volume=1768696.125 peak=1161 ppm1=4.981 ppm2=8.681 assign ( resid 4 and name HA ) ( resid 4 and name HB3 ) 3.4 1.7 1.7 volume=1650775.000 peak=1162 ppm1=4.939 ppm2=3.036 assign ( resid 7 and name HA ) ( resid 7 and name H ) 3.6 1.8 1.8 volume=821953.375 peak=1163 ppm1=4.982 ppm2=9.135 assign ( resid 7 and name HA ) ( resid 7 and name HB2 ) 3.2 1.5 1.6 volume=2642192.312 peak=1164 ppm1=4.950 ppm2=3.038 assign ( resid 85 and name HA ) ( resid 85 and name H ) 3.5 1.7 1.7 volume=1141958.875 peak=1165 ppm1=3.973 ppm2=8.691 assign ( resid 4 and name HA ) ( resid 4 and name HB2 ) 3.3 1.6 1.7 volume=109555.250 peak=1166 ppm1=4.938 ppm2=2.557 assign ( resid 10 and name HA ) ( resid 11 and name H ) 4.0 2.0 2.0 volume=644111.625 peak=1167 ppm1=4.382 ppm2=7.570 assign ( resid 12 and name HA ) ( resid 13 and name HG2# ) 3.7 1.8 1.8 volume=603984.000 peak=1168 ppm1=4.181 ppm2=0.755 assign ( resid 53 and name HA ) ( resid 53 and name HB3 ) 3.8 1.9 1.9 volume=461731.875 peak=1169 ppm1=5.181 ppm2=2.041 assign ( resid 86 and name HA ) ( resid 28 and name HD1# ) 3.2 1.5 1.6 volume=2266623.250 peak=1170 ppm1=3.665 ppm2=0.949 assign ( resid 20 and name HA ) ( resid 21 and name H ) 3.5 1.7 1.7 volume=1145311.125 peak=1171 ppm1=4.110 ppm2=8.155 assign ( resid 90 and name HA ) ( resid 90 and name H ) 3.3 1.6 1.6 volume=1595583.000 peak=1172 ppm1=3.866 ppm2=7.815 assign ( resid 41 and name HA ) ( resid 5 and name HB2 ) 3.6 1.8 1.8 volume=885537.250 peak=1173 ppm1=5.087 ppm2=1.712 assign ( resid 75 and name HA ) ( resid 78 and name H ) 3.7 1.9 1.9 volume=934469.250 peak=1174 ppm1=3.740 ppm2=8.422 assign ( resid 35 and name HB ) ( resid 35 and name HG1# ) 2.7 1.0 1.3 volume=6254938.625 peak=1175 ppm1=2.239 ppm2=0.917 assign ( resid 66 and name HD2 ) ( resid 66 and name HB3 ) 3.2 1.5 1.6 volume=359375.875 peak=1176 ppm1=3.089 ppm2=1.695 assign ( resid 74 and name HB2 ) ( resid 74 and name H ) 3.5 1.8 1.8 volume=1217188.125 peak=1177 ppm1=1.197 ppm2=8.503 assign ( resid 12 and name HB ) ( resid 12 and name HA ) 2.8 1.1 1.4 volume=2507975.125 peak=1178 ppm1=3.963 ppm2=4.179 assign ( resid 35 and name HG1# ) ( resid 35 and name HB ) 2.9 1.2 1.4 volume=4933718.000 peak=1179 ppm1=0.917 ppm2=2.239 assign ( resid 8 and name HA2 ) ( resid 44 and name HG1# ) 3.6 1.8 1.8 volume=859145.625 peak=1180 ppm1=3.752 ppm2=0.760 assign ( resid 36 and name HA ) ( resid 35 and name HG1# ) 4.3 2.2 1.7 volume=308295.875 peak=1181 ppm1=4.431 ppm2=0.910 assign ( resid 23 and name HA ) ( resid 23 and name H ) 3.1 1.4 1.5 volume=2800356.875 peak=1182 ppm1=3.884 ppm2=8.173 assign ( resid 44 and name HA ) ( resid 45 and name HB3 ) 3.8 1.9 1.9 volume=655767.250 peak=1183 ppm1=5.005 ppm2=1.694 assign ( resid 38 and name HB# ) ( resid 38 and name HA ) 2.7 1.0 1.4 volume=3773666.000 peak=1184 ppm1=1.144 ppm2=4.270 assign ( resid 32 and name HB3 ) ( resid 32 and name HD# ) 3.4 1.7 1.7 volume=1258087.250 peak=1185 ppm1=3.127 ppm2=7.190 assign ( resid 31 and name HB2 ) ( resid 31 and name H ) 3.7 1.8 1.8 volume=834348.375 peak=1186 ppm1=3.089 ppm2=7.727 assign ( resid 13 and name HA ) ( resid 13 and name HD1# ) 3.1 1.3 1.5 volume=3108078.000 peak=1187 ppm1=3.971 ppm2=0.505 assign ( resid 37 and name HA ) ( resid 37 and name H ) 3.1 1.4 1.6 volume=2191692.250 peak=1188 ppm1=4.882 ppm2=8.118 assign ( resid 18 and name HA ) ( resid 18 and name H ) 3.4 1.7 1.7 volume=1547477.000 peak=1189 ppm1=3.563 ppm2=8.340 assign ( resid 78 and name HA ) ( resid 78 and name H ) 3.3 1.6 1.7 volume=1290025.125 peak=1190 ppm1=3.680 ppm2=8.423 assign ( resid 92 and name HB2 ) ( resid 89 and name HA ) 3.7 1.9 1.9 volume=58399.000 peak=1191 ppm1=3.031 ppm2=3.781 assign ( resid 92 and name HA ) ( resid 92 and name HB3 ) 3.3 1.6 1.7 volume=1042854.000 peak=1192 ppm1=4.511 ppm2=3.231 assign ( resid 89 and name HB ) ( resid 88 and name H ) 3.5 1.7 1.7 volume=1180259.625 peak=1193 ppm1=2.030 ppm2=7.798 assign ( resid 4 and name HB2 ) ( resid 4 and name HD# ) 3.1 1.4 1.6 volume=2837712.000 peak=1194 ppm1=2.560 ppm2=7.062 assign ( resid 91 and name HA ) ( resid 91 and name H ) 3.0 1.3 1.5 volume=3148181.375 peak=1195 ppm1=4.074 ppm2=7.655 assign ( resid 41 and name HB2 ) ( resid 41 and name H ) 3.6 1.8 1.8 volume=906422.250 peak=1196 ppm1=3.278 ppm2=9.072 assign ( resid 76 and name HB# ) ( resid 77 and name HA3 ) 3.7 1.9 1.9 volume=736829.250 peak=1197 ppm1=1.431 ppm2=3.634 assign ( resid 51 and name HA ) ( resid 51 and name H ) 3.8 1.9 1.9 volume=895084.500 peak=1198 ppm1=4.545 ppm2=7.886 assign ( resid 68 and name HA ) ( resid 55 and name HB3 ) 3.3 1.6 1.6 volume=2050507.250 peak=1199 ppm1=5.586 ppm2=2.114 assign ( resid 67 and name HA ) ( resid 68 and name H ) 2.8 1.0 1.4 volume=5368486.375 peak=1200 ppm1=4.793 ppm2=8.560 assign ( resid 19 and name HB2 ) ( resid 16 and name HA ) 3.3 1.6 1.7 volume=623725.125 peak=1201 ppm1=2.785 ppm2=4.162 assign ( resid 32 and name HA ) ( resid 32 and name HB3 ) 3.4 1.7 1.7 volume=1016818.062 peak=1202 ppm1=5.020 ppm2=3.128 assign ( resid 35 and name HG1# ) ( resid 32 and name HB3 ) 3.9 2.0 2.0 volume=740923.625 peak=1203 ppm1=0.956 ppm2=3.124 assign ( resid 76 and name HB# ) ( resid 71 and name HD21 ) 3.5 1.8 1.8 volume=1037211.250 peak=1204 ppm1=1.428 ppm2=7.087 assign ( resid 54 and name HB ) ( resid 54 and name HG2# ) 2.6 0.9 1.3 volume=6631170.875 peak=1205 ppm1=1.570 ppm2=0.776 assign ( resid 17 and name HA ) ( resid 20 and name HB3 ) 3.5 1.8 1.8 volume=861264.625 peak=1206 ppm1=3.767 ppm2=3.262 assign ( resid 7 and name HB2 ) ( resid 7 and name HA ) 3.3 1.6 1.6 volume=1603033.125 peak=1207 ppm1=3.061 ppm2=4.970 assign ( resid 35 and name HB ) ( resid 32 and name HB2 ) 3.7 1.9 1.9 volume=1014773.562 peak=1208 ppm1=2.234 ppm2=3.262 assign ( resid 25 and name HA ) ( resid 28 and name HG ) 3.1 1.4 1.6 volume=941880.688 peak=1209 ppm1=4.091 ppm2=1.526 assign ( resid 28 and name HB3 ) ( resid 32 and name HD# ) 4.1 2.0 1.9 volume=451981.250 peak=1210 ppm1=1.957 ppm2=7.171 assign ( resid 38 and name HB# ) ( resid 39 and name HG1# ) 2.9 1.2 1.5 volume=1435901.000 peak=1211 ppm1=1.146 ppm2=0.351 assign ( resid 6 and name HA ) ( resid 42 and name HG1# ) 3.4 1.7 1.7 volume=784535.500 peak=1212 ppm1=4.909 ppm2=1.014 assign ( resid 18 and name HA ) ( resid 17 and name HG2# ) 3.0 1.3 1.5 volume=2798689.625 peak=1213 ppm1=3.561 ppm2=0.727 assign ( resid 7 and name HB2 ) ( resid 8 and name HA3 ) 4.2 2.1 1.8 volume=379129.625 peak=1214 ppm1=3.055 ppm2=4.687 assign ( resid 12 and name HA ) ( resid 13 and name H ) 3.3 1.6 1.6 volume=1548442.875 peak=1215 ppm1=4.185 ppm2=8.536 assign ( resid 31 and name HB3 ) ( resid 31 and name H ) 3.5 1.8 1.8 volume=744186.000 peak=1216 ppm1=2.638 ppm2=7.725 assign ( resid 6 and name HB ) ( resid 6 and name H ) 3.5 1.8 1.8 volume=1332417.375 peak=1217 ppm1=1.735 ppm2=8.598 assign ( resid 83 and name HA ) ( resid 86 and name H ) 3.7 1.9 1.9 volume=968639.500 peak=1218 ppm1=4.493 ppm2=8.668 assign ( resid 14 and name HG2# ) ( resid 14 and name HB ) 2.8 1.0 1.4 volume=4567820.000 peak=1219 ppm1=1.221 ppm2=4.135 assign ( resid 78 and name HB ) ( resid 78 and name HA ) 3.3 1.6 1.7 volume=1452477.250 peak=1220 ppm1=2.326 ppm2=3.711 assign ( resid 39 and name HG2# ) ( resid 39 and name HG1# ) 2.5 0.7 1.2 volume=9116244.500 peak=1221 ppm1=0.732 ppm2=0.383 assign ( resid 4 and name HA ) ( resid 6 and name HD1# ) 4.1 2.1 1.9 volume=403445.750 peak=1222 ppm1=4.942 ppm2=0.817 assign ( resid 82 and name HB3 ) ( resid 82 and name HD21 ) 3.9 1.9 1.9 volume=602968.250 peak=1223 ppm1=3.028 ppm2=7.320 assign ( resid 55 and name HB2 ) ( resid 55 and name H ) 3.5 1.8 1.8 volume=1084007.625 peak=1224 ppm1=1.956 ppm2=9.030 assign ( resid 53 and name HA ) ( resid 54 and name HG2# ) 3.7 1.9 1.9 volume=969687.875 peak=1225 ppm1=5.176 ppm2=0.792 assign ( resid 71 and name HB2 ) ( resid 71 and name HA ) 3.3 1.6 1.7 volume=1443007.500 peak=1226 ppm1=2.571 ppm2=4.617 assign ( resid 29 and name HA ) ( resid 29 and name HB2 ) 3.5 1.7 1.7 volume=39385.562 peak=1227 ppm1=3.224 ppm2=1.988 assign ( resid 38 and name HA ) ( resid 39 and name HB ) 3.8 1.9 1.9 volume=626097.875 peak=1228 ppm1=4.269 ppm2=1.751 assign ( resid 3 and name HA ) ( resid 4 and name H ) 2.8 1.0 1.4 volume=4432538.750 peak=1229 ppm1=4.541 ppm2=8.910 assign ( resid 5 and name HG2 ) ( resid 5 and name HA ) 3.6 1.8 1.8 volume=974767.125 peak=1230 ppm1=2.001 ppm2=4.565 assign ( resid 79 and name HA ) ( resid 79 and name HB3 ) 2.8 1.1 1.4 volume=2995945.500 peak=1231 ppm1=4.326 ppm2=2.708 assign ( resid 13 and name HG2# ) ( resid 14 and name H ) 3.1 1.4 1.5 volume=2357666.000 peak=1232 ppm1=0.757 ppm2=6.995 assign ( resid 20 and name HB3 ) ( resid 20 and name HA ) 3.2 1.4 1.6 volume=1979856.000 peak=1233 ppm1=3.275 ppm2=4.112 assign ( resid 39 and name HB ) ( resid 39 and name HG2# ) 2.5 0.8 1.3 volume=7312418.000 peak=1234 ppm1=1.755 ppm2=0.732 assign ( resid 68 and name HB3 ) ( resid 68 and name HA ) 3.1 1.4 1.5 volume=156280.875 peak=1235 ppm1=1.960 ppm2=5.587 assign ( resid 67 and name HA ) ( resid 67 and name HB# ) 2.7 1.0 1.4 volume=4868637.000 peak=1236 ppm1=4.797 ppm2=1.370 assign ( resid 72 and name HA ) ( resid 51 and name HA ) 3.2 1.5 1.6 volume=300000.000 peak=1237 ppm1=4.643 ppm2=4.505 assign ( resid 13 and name HA ) ( resid 13 and name HG2# ) 2.8 1.0 1.4 volume=4544576.750 peak=1238 ppm1=3.973 ppm2=0.771 assign ( resid 55 and name HA ) ( resid 55 and name HB2 ) 3.1 1.4 1.5 volume=218516.375 peak=1239 ppm1=5.249 ppm2=1.960 assign ( resid 27 and name HA ) ( resid 27 and name HB2 ) 2.7 1.0 1.4 volume=5025970.000 peak=1240 ppm1=4.254 ppm2=1.950 assign ( resid 55 and name H ) ( resid 54 and name HA ) 3.4 1.7 1.7 volume=51755.625 peak=1241 ppm1=9.047 ppm2=5.070 assign ( resid 52 and name HG1 ) ( resid 52 and name HA ) 2.8 1.1 1.4 volume=3933625.000 peak=1242 ppm1=1.057 ppm2=4.704 assign ( resid 23 and name HB2 ) ( resid 23 and name H ) 3.4 1.7 1.7 volume=1270297.250 peak=1243 ppm1=2.038 ppm2=8.163 assign ( resid 24 and name HB2 ) ( resid 25 and name HB ) 4.0 2.0 2.0 volume=454345.875 peak=1244 ppm1=1.484 ppm2=2.073 assign ( resid 8 and name HA2 ) ( resid 44 and name HB ) 3.9 2.0 2.0 volume=452928.250 peak=1245 ppm1=3.759 ppm2=1.877 assign ( resid 18 and name HD2 ) ( resid 18 and name HB2 ) 2.9 1.2 1.4 volume=1515716.812 peak=1246 ppm1=3.268 ppm2=1.835 assign ( resid 92 and name HB2 ) ( resid 92 and name HA ) 3.2 1.5 1.6 volume=273864.188 peak=1247 ppm1=3.074 ppm2=4.506 assign ( resid 78 and name HB ) ( resid 78 and name H ) 3.1 1.4 1.6 volume=2483059.125 peak=1248 ppm1=2.320 ppm2=8.416 assign ( resid 83 and name HB2 ) ( resid 80 and name HA ) 3.2 1.5 1.6 volume=1503426.500 peak=1249 ppm1=3.019 ppm2=4.156 assign ( resid 60 and name HB3 ) ( resid 60 and name HA ) 3.1 1.4 1.6 volume=1505727.000 peak=1250 ppm1=1.561 ppm2=4.664 assign ( resid 35 and name HG1# ) ( resid 35 and name HA ) 3.0 1.3 1.5 volume=283211.125 peak=1251 ppm1=0.934 ppm2=4.455 assign ( resid 40 and name HA ) ( resid 41 and name H ) 3.0 1.3 1.5 volume=2503484.125 peak=1252 ppm1=4.814 ppm2=9.079 assign ( resid 68 and name HA ) ( resid 67 and name HB# ) 4.0 2.0 2.0 volume=678804.625 peak=1253 ppm1=5.589 ppm2=1.380 assign ( resid 60 and name HB3 ) ( resid 60 and name HB2 ) 2.4 0.7 1.2 volume=4627577.562 peak=1254 ppm1=1.547 ppm2=1.813 assign ( resid 34 and name HA ) ( resid 35 and name H ) 3.4 1.7 1.7 volume=1224613.375 peak=1255 ppm1=4.594 ppm2=7.765 assign ( resid 55 and name HB3 ) ( resid 55 and name HB2 ) 2.0 0.2 1.0 volume=6873036.688 peak=1256 ppm1=2.118 ppm2=1.953 assign ( resid 17 and name HD1# ) ( resid 17 and name H ) 3.8 1.9 1.9 volume=617771.500 peak=1257 ppm1=0.637 ppm2=7.366 assign ( resid 56 and name HG1# ) ( resid 56 and name HA ) 3.1 1.4 1.6 volume=49197.750 peak=1258 ppm1=1.028 ppm2=5.340 assign ( resid 76 and name HB# ) ( resid 76 and name HA ) 2.6 0.8 1.3 volume=6393775.125 peak=1259 ppm1=1.432 ppm2=4.144 assign ( resid 24 and name HB2 ) ( resid 25 and name H ) 3.2 1.5 1.6 volume=1663654.000 peak=1260 ppm1=1.481 ppm2=8.277 assign ( resid 2 and name HB ) ( resid 2 and name HG2# ) 3.1 1.4 1.6 volume=2562405.750 peak=1261 ppm1=1.512 ppm2=0.211 assign ( resid 75 and name HB2 ) ( resid 75 and name HA ) 3.5 1.8 1.8 volume=37384.688 peak=1262 ppm1=2.906 ppm2=3.736 assign ( resid 75 and name HA ) ( resid 78 and name HB ) 3.5 1.8 1.8 volume=1326911.250 peak=1263 ppm1=3.740 ppm2=2.319 assign ( resid 7 and name HB3 ) ( resid 7 and name HB2 ) 2.4 0.6 1.2 volume=4976136.250 peak=1264 ppm1=3.210 ppm2=3.045 assign ( resid 77 and name HA3 ) ( resid 54 and name HB ) 4.0 2.0 2.0 volume=710872.500 peak=1265 ppm1=3.642 ppm2=1.548 assign ( resid 92 and name HB3 ) ( resid 91 and name HB2 ) 4.3 2.1 1.7 volume=331138.750 peak=1266 ppm1=3.263 ppm2=1.827 assign ( resid 28 and name HB3 ) ( resid 28 and name HD1# ) 2.7 0.9 1.3 volume=2487880.875 peak=1267 ppm1=1.963 ppm2=0.933 assign ( resid 42 and name HA ) ( resid 43 and name HB3 ) 4.2 2.1 1.8 volume=357191.750 peak=1268 ppm1=5.126 ppm2=1.742 assign ( resid 54 and name HG2# ) ( resid 77 and name HA3 ) 3.5 1.7 1.7 volume=1576583.938 peak=1269 ppm1=0.827 ppm2=3.643 assign ( resid 55 and name HA ) ( resid 55 and name H ) 4.0 2.0 2.0 volume=725188.500 peak=1270 ppm1=5.246 ppm2=9.013 assign ( resid 58 and name HB ) ( resid 58 and name H ) 3.9 2.0 2.0 volume=718268.750 peak=1271 ppm1=1.899 ppm2=9.256 assign ( resid 8 and name HA2 ) ( resid 44 and name HG1# ) 3.3 1.6 1.6 volume=697854.625 peak=1272 ppm1=3.734 ppm2=0.764 assign ( resid 59 and name HB2 ) ( resid 64 and name HG2# ) 3.0 1.2 1.5 volume=4102718.938 peak=1273 ppm1=2.231 ppm2=0.940 assign ( resid 66 and name HA ) ( resid 67 and name H ) 2.8 1.1 1.4 volume=4209088.125 peak=1274 ppm1=5.488 ppm2=8.853 assign ( resid 55 and name HB2 ) ( resid 55 and name HA ) 3.1 1.3 1.5 volume=3040140.375 peak=1275 ppm1=1.960 ppm2=5.249 assign ( resid 28 and name HA ) ( resid 28 and name HG ) 2.9 1.2 1.5 volume=3228105.500 peak=1276 ppm1=4.190 ppm2=1.556 assign ( resid 40 and name HB# ) ( resid 40 and name HA ) 3.0 1.3 1.5 volume=13815.125 peak=1277 ppm1=0.685 ppm2=4.821 assign ( resid 6 and name HG2# ) ( resid 42 and name HB ) 3.3 1.5 1.6 volume=1688605.000 peak=1278 ppm1=0.700 ppm2=2.253 assign ( resid 13 and name HG12 ) ( resid 13 and name HD1# ) 2.8 1.0 1.4 volume=4585246.125 peak=1279 ppm1=1.410 ppm2=0.491 assign ( resid 57 and name HB ) ( resid 41 and name HB3 ) 3.6 1.8 1.8 volume=23685.562 peak=1280 ppm1=3.970 ppm2=3.047 assign ( resid 46 and name HA ) ( resid 46 and name HB ) 3.0 1.3 1.5 volume=2681354.250 peak=1281 ppm1=4.797 ppm2=4.153 assign ( resid 71 and name HB3 ) ( resid 73 and name H ) 3.4 1.7 1.7 volume=1350155.500 peak=1282 ppm1=2.504 ppm2=9.118 assign ( resid 64 and name HG2# ) ( resid 57 and name HB ) 3.6 1.8 1.8 volume=112304.250 peak=1283 ppm1=0.942 ppm2=3.972 assign ( resid 77 and name HA3 ) ( resid 71 and name HB3 ) 3.3 1.6 1.7 volume=1891903.500 peak=1284 ppm1=3.636 ppm2=2.527 assign ( resid 32 and name HA ) ( resid 35 and name HG1# ) 3.6 1.8 1.8 volume=1112057.500 peak=1285 ppm1=5.026 ppm2=0.962 assign ( resid 32 and name HB3 ) ( resid 32 and name H ) 3.5 1.8 1.8 volume=1003977.625 peak=1286 ppm1=3.125 ppm2=7.686 assign ( resid 66 and name HA ) ( resid 57 and name HG1 ) 3.6 1.8 1.8 volume=1242773.125 peak=1287 ppm1=5.496 ppm2=1.126 assign ( resid 4 and name HA ) ( resid 39 and name HG2# ) 3.0 1.3 1.5 volume=1179661.625 peak=1288 ppm1=4.951 ppm2=0.683 assign ( resid 17 and name HG13 ) ( resid 17 and name HB ) 3.1 1.4 1.5 volume=998230.625 peak=1289 ppm1=0.945 ppm2=1.812 assign ( resid 56 and name HA ) ( resid 40 and name HB# ) 3.6 1.8 1.8 volume=1148005.000 peak=1290 ppm1=5.341 ppm2=0.718 assign ( resid 21 and name HA ) ( resid 17 and name HG2# ) 3.0 1.3 1.5 volume=2720632.250 peak=1291 ppm1=3.268 ppm2=0.743 assign ( resid 78 and name HA ) ( resid 81 and name H ) 3.4 1.7 1.7 volume=1354938.250 peak=1292 ppm1=3.672 ppm2=8.614 assign ( resid 6 and name HG2# ) ( resid 42 and name HB ) 2.9 1.2 1.4 volume=1521932.250 peak=1293 ppm1=0.700 ppm2=2.253 assign ( resid 21 and name HA ) ( resid 17 and name HG2# ) 2.8 1.0 1.4 volume=1952785.062 peak=1294 ppm1=3.268 ppm2=0.743 assign ( resid 13 and name HA ) ( resid 13 and name HD1# ) 2.7 1.0 1.4 volume=14129.375 peak=1295 ppm1=3.969 ppm2=0.508 assign ( resid 60 and name HB2 ) ( resid 60 and name HB3 ) 2.8 1.1 1.4 volume=2430708.000 peak=1296 ppm1=1.801 ppm2=1.556 assign ( resid 74 and name HB2 ) ( resid 75 and name H ) 3.9 2.0 2.0 volume=703126.250 peak=1297 ppm1=1.202 ppm2=7.465 assign ( resid 20 and name HA ) ( resid 20 and name HB2 ) 3.0 1.3 1.5 volume=1277365.188 peak=1298 ppm1=4.105 ppm2=3.027 assign ( resid 75 and name HB3 ) ( resid 75 and name HE# ) 3.7 1.8 1.8 volume=831189.750 peak=1299 ppm1=2.571 ppm2=6.295 assign ( resid 65 and name HB2 ) ( resid 58 and name HB ) 3.3 1.6 1.7 volume=514353.312 peak=1300 ppm1=1.403 ppm2=1.897 assign ( resid 57 and name HG1 ) ( resid 57 and name H ) 3.6 1.8 1.8 volume=949268.000 peak=1301 ppm1=1.130 ppm2=8.859 assign ( resid 6 and name HA ) ( resid 6 and name HB ) 3.5 1.8 1.8 volume=1438514.812 peak=1302 ppm1=4.919 ppm2=1.715 assign ( resid 13 and name HA ) ( resid 13 and name HG13 ) 3.0 1.3 1.5 volume=1105008.500 peak=1303 ppm1=3.976 ppm2=1.268 assign ( resid 39 and name HG1# ) ( resid 40 and name H ) 3.2 1.5 1.6 volume=1741574.875 peak=1304 ppm1=0.378 ppm2=8.389 assign ( resid 13 and name HD1# ) ( resid 13 and name HB ) 3.4 1.7 1.7 volume=588455.938 peak=1305 ppm1=0.503 ppm2=2.109 assign ( resid 60 and name HB3 ) ( resid 61 and name H ) 3.2 1.4 1.6 volume=1670574.750 peak=1306 ppm1=1.542 ppm2=8.109 assign ( resid 65 and name HA ) ( resid 65 and name HD2# ) 2.7 1.0 1.4 volume=2064738.125 peak=1307 ppm1=4.583 ppm2=0.764 assign ( resid 65 and name HB2 ) ( resid 56 and name HG2# ) 3.3 1.6 1.6 volume=1548980.250 peak=1308 ppm1=1.365 ppm2=0.869 assign ( resid 53 and name HB2 ) ( resid 53 and name HA ) 3.4 1.7 1.7 volume=1581856.375 peak=1309 ppm1=1.780 ppm2=5.165 assign ( resid 32 and name HD# ) ( resid 32 and name HB3 ) 3.6 1.8 1.8 volume=59807.375 peak=1310 ppm1=7.190 ppm2=3.127 assign ( resid 20 and name HA ) ( resid 20 and name H ) 3.2 1.5 1.6 volume=1726175.125 peak=1311 ppm1=4.111 ppm2=7.844 assign ( resid 42 and name HA ) ( resid 56 and name HA ) 2.8 1.1 1.4 volume=1915872.812 peak=1312 ppm1=5.125 ppm2=5.340 assign ( resid 28 and name HA ) ( resid 28 and name HD1# ) 2.5 0.7 1.2 volume=3915876.438 peak=1313 ppm1=4.187 ppm2=0.926 assign ( resid 83 and name HA ) ( resid 83 and name H ) 3.1 1.4 1.6 volume=2536842.750 peak=1314 ppm1=4.488 ppm2=7.613 assign ( resid 73 and name HB2 ) ( resid 73 and name H ) 3.4 1.7 1.7 volume=1216961.750 peak=1315 ppm1=2.489 ppm2=9.139 assign ( resid 4 and name HB3 ) ( resid 4 and name HB2 ) 2.5 0.7 1.2 volume=4016175.125 peak=1316 ppm1=3.047 ppm2=2.557 assign ( resid 20 and name HB2 ) ( resid 17 and name HG13 ) 3.6 1.8 1.8 volume=981741.000 peak=1317 ppm1=3.026 ppm2=0.955 assign ( resid 41 and name HA ) ( resid 41 and name H ) 3.6 1.8 1.8 volume=876901.625 peak=1318 ppm1=5.090 ppm2=9.087 assign ( resid 17 and name HD1# ) ( resid 17 and name HB ) 3.0 1.3 1.5 volume=2839944.875 peak=1319 ppm1=0.637 ppm2=1.808 assign ( resid 58 and name HB ) ( resid 56 and name HG2# ) 3.3 1.6 1.7 volume=384314.688 peak=1320 ppm1=1.903 ppm2=0.858 assign ( resid 81 and name HA ) ( resid 81 and name H ) 3.1 1.4 1.6 volume=1955788.750 peak=1321 ppm1=3.674 ppm2=8.618 assign ( resid 57 and name HA ) ( resid 57 and name HG1 ) 3.4 1.7 1.7 volume=163228.250 peak=1322 ppm1=5.276 ppm2=1.130 assign ( resid 65 and name HB3 ) ( resid 65 and name HA ) 3.6 1.8 1.8 volume=843729.875 peak=1323 ppm1=1.800 ppm2=4.584 assign ( resid 75 and name HD# ) ( resid 75 and name HA ) 3.6 1.8 1.8 volume=1222943.625 peak=1324 ppm1=6.843 ppm2=3.736 assign ( resid 74 and name HA ) ( resid 77 and name HA3 ) 3.7 1.8 1.8 volume=792171.875 peak=1325 ppm1=3.827 ppm2=3.660 assign ( resid 4 and name HB2 ) ( resid 6 and name HD1# ) 3.3 1.5 1.6 volume=1641171.250 peak=1326 ppm1=2.563 ppm2=0.819 assign ( resid 90 and name HA ) ( resid 93 and name HB2 ) 3.1 1.4 1.5 volume=3353046.938 peak=1327 ppm1=3.867 ppm2=2.003 assign ( resid 56 and name HG2# ) ( resid 56 and name HA ) 3.1 1.4 1.6 volume=3061917.688 peak=1328 ppm1=0.876 ppm2=5.338 assign ( resid 23 and name HG2 ) ( resid 23 and name HA ) 3.4 1.7 1.7 volume=1001932.625 peak=1329 ppm1=2.238 ppm2=3.893 assign ( resid 92 and name HB3 ) ( resid 92 and name H ) 3.0 1.3 1.5 volume=2493690.125 peak=1330 ppm1=3.269 ppm2=7.840 assign ( resid 40 and name HA ) ( resid 57 and name H ) 4.0 2.0 2.0 volume=656003.000 peak=1331 ppm1=4.814 ppm2=8.843 assign ( resid 39 and name HG1# ) ( resid 39 and name H ) 3.7 1.9 1.9 volume=728387.875 peak=1332 ppm1=0.384 ppm2=8.235 assign ( resid 75 and name HA ) ( resid 74 and name HB2 ) 3.9 1.9 1.9 volume=847792.625 peak=1333 ppm1=3.738 ppm2=1.185 assign ( resid 35 and name HG1# ) ( resid 32 and name HB2 ) 3.6 1.8 1.8 volume=13711.438 peak=1334 ppm1=0.959 ppm2=3.268 assign ( resid 58 and name HA ) ( resid 39 and name HG2# ) 2.8 1.1 1.4 volume=4646197.375 peak=1335 ppm1=5.056 ppm2=0.726 assign ( resid 89 and name HB ) ( resid 89 and name HA ) 3.2 1.5 1.6 volume=2151293.750 peak=1336 ppm1=2.029 ppm2=3.781 assign ( resid 66 and name HB3 ) ( resid 66 and name HA ) 3.0 1.2 1.5 volume=1792974.125 peak=1337 ppm1=1.700 ppm2=5.494 assign ( resid 75 and name HA ) ( resid 74 and name HD2# ) 3.4 1.7 1.7 volume=1728575.000 peak=1338 ppm1=3.740 ppm2=0.725 assign ( resid 73 and name HA ) ( resid 73 and name HB2 ) 3.2 1.5 1.6 volume=393105.375 peak=1339 ppm1=4.796 ppm2=2.494 assign ( resid 41 and name HB3 ) ( resid 41 and name H ) 3.6 1.8 1.8 volume=990461.875 peak=1340 ppm1=3.075 ppm2=9.080 assign ( resid 56 and name HB ) ( resid 56 and name H ) 3.4 1.7 1.7 volume=1281915.125 peak=1341 ppm1=1.862 ppm2=8.995 assign ( resid 25 and name HG2# ) ( resid 25 and name HA ) 3.1 1.4 1.6 volume=2938351.000 peak=1342 ppm1=1.011 ppm2=4.096 assign ( resid 80 and name HA ) ( resid 80 and name HB3 ) 3.2 1.5 1.6 volume=2453872.750 peak=1343 ppm1=4.166 ppm2=1.962 assign ( resid 66 and name HB3 ) ( resid 64 and name HG2# ) 3.4 1.6 1.7 volume=1750908.250 peak=1344 ppm1=1.702 ppm2=0.938 assign ( resid 45 and name HB3 ) ( resid 45 and name H ) 3.5 1.8 1.8 volume=1307248.750 peak=1345 ppm1=1.714 ppm2=9.141 assign ( resid 41 and name HA ) ( resid 42 and name HG1# ) 3.6 1.8 1.8 volume=1089820.500 peak=1346 ppm1=5.088 ppm2=1.025 assign ( resid 74 and name HB3 ) ( resid 74 and name HD2# ) 3.2 1.4 1.6 volume=2787865.875 peak=1347 ppm1=1.479 ppm2=0.737 assign ( resid 31 and name HB2 ) ( resid 31 and name HA ) 3.3 1.6 1.7 volume=630374.500 peak=1348 ppm1=3.087 ppm2=4.506 assign ( resid 7 and name HB2 ) ( resid 7 and name HB3 ) 2.6 0.9 1.3 volume=5260043.250 peak=1349 ppm1=3.065 ppm2=3.267 assign ( resid 34 and name HA ) ( resid 34 and name HB3 ) 2.7 1.0 1.4 volume=3662420.875 peak=1350 ppm1=4.585 ppm2=2.686 assign ( resid 19 and name HA ) ( resid 19 and name HB2 ) 3.3 1.5 1.6 volume=2354595.188 peak=1351 ppm1=4.309 ppm2=2.784 assign ( resid 60 and name HB3 ) ( resid 60 and name H ) 3.4 1.7 1.7 volume=559293.875 peak=1352 ppm1=1.561 ppm2=8.509 assign ( resid 57 and name HG1 ) ( resid 66 and name HB3 ) 3.4 1.7 1.7 volume=1702035.438 peak=1353 ppm1=1.141 ppm2=1.700 assign ( resid 76 and name HA ) ( resid 80 and name H ) 4.1 2.1 1.9 volume=412418.750 peak=1354 ppm1=4.144 ppm2=8.112 assign ( resid 75 and name HA ) ( resid 76 and name H ) 3.8 1.9 1.9 volume=797431.250 peak=1355 ppm1=3.737 ppm2=7.606 assign ( resid 76 and name HA ) ( resid 79 and name HB3 ) 3.4 1.6 1.7 volume=1695562.625 peak=1356 ppm1=4.146 ppm2=2.715 assign ( resid 21 and name HB ) ( resid 18 and name HA ) 3.1 1.4 1.5 volume=3236534.125 peak=1357 ppm1=1.805 ppm2=3.558 assign ( resid 89 and name HB ) ( resid 89 and name HA ) 3.5 1.7 1.7 volume=1646486.000 peak=1358 ppm1=2.021 ppm2=3.782 assign ( resid 90 and name HA ) ( resid 90 and name HB3 ) 3.0 1.3 1.5 volume=3607746.000 peak=1359 ppm1=3.867 ppm2=1.835 assign ( resid 78 and name HA ) ( resid 81 and name HB ) 3.0 1.3 1.5 volume=2642919.000 peak=1360 ppm1=3.675 ppm2=2.170 assign ( resid 14 and name HA ) ( resid 14 and name H ) 3.4 1.7 1.7 volume=1620485.625 peak=1361 ppm1=4.421 ppm2=6.990 assign ( resid 82 and name HB2 ) ( resid 82 and name H ) 3.1 1.4 1.6 volume=2096395.875 peak=1362 ppm1=2.527 ppm2=8.684 assign ( resid 18 and name HA ) ( resid 21 and name HB ) 2.9 1.2 1.5 volume=3313054.625 peak=1363 ppm1=3.558 ppm2=1.805 assign ( resid 25 and name HG2# ) ( resid 4 and name HD# ) 2.9 1.2 1.5 volume=3223429.875 peak=1364 ppm1=0.999 ppm2=7.048 assign ( resid 2 and name HG2# ) ( resid 25 and name HG2# ) 3.4 1.7 1.7 volume=1293635.625 peak=1365 ppm1=0.209 ppm2=0.992 assign ( resid 60 and name HB3 ) ( resid 35 and name HG1# ) 2.7 1.0 1.4 volume=4931017.625 peak=1366 ppm1=1.543 ppm2=0.912 assign ( resid 6 and name HA ) ( resid 6 and name H ) 3.9 1.9 1.9 volume=370033.625 peak=1367 ppm1=4.913 ppm2=8.592 assign ( resid 88 and name HB3 ) ( resid 65 and name HD2# ) 3.5 1.7 1.7 volume=1647401.438 peak=1368 ppm1=2.237 ppm2=0.750 assign ( resid 20 and name HB3 ) ( resid 20 and name H ) 3.0 1.3 1.5 volume=3142668.375 peak=1369 ppm1=3.272 ppm2=7.830 assign ( resid 2 and name HA ) ( resid 2 and name HG2# ) 3.0 1.2 1.5 volume=1834170.125 peak=1370 ppm1=4.325 ppm2=0.210 assign ( resid 83 and name HB2 ) ( resid 84 and name H ) 3.0 1.3 1.5 volume=2532094.750 peak=1371 ppm1=3.019 ppm2=7.855 assign ( resid 10 and name HA ) ( resid 10 and name H ) 4.1 2.1 1.9 volume=340134.750 peak=1372 ppm1=4.383 ppm2=8.426 assign ( resid 6 and name HG2# ) ( resid 6 and name HA ) 3.0 1.3 1.5 volume=2570576.000 peak=1373 ppm1=0.701 ppm2=4.913 assign ( resid 6 and name HA ) ( resid 7 and name HB2 ) 4.0 2.0 2.0 volume=504639.250 peak=1374 ppm1=4.901 ppm2=3.054 assign ( resid 27 and name HD3 ) ( resid 27 and name HA ) 3.2 1.5 1.6 volume=92626.000 peak=1375 ppm1=1.725 ppm2=4.252 assign ( resid 63 and name HB ) ( resid 63 and name HG1# ) 3.1 1.4 1.6 volume=2151747.125 peak=1376 ppm1=1.828 ppm2=0.414 assign ( resid 75 and name HA ) ( resid 75 and name HE# ) 3.6 1.8 1.8 volume=904871.250 peak=1377 ppm1=3.737 ppm2=6.291 assign ( resid 58 and name HA ) ( resid 58 and name H ) 3.7 1.9 1.9 volume=965183.000 peak=1378 ppm1=5.047 ppm2=9.253 assign ( resid 19 and name HB2 ) ( resid 19 and name H ) 3.4 1.6 1.7 volume=1386744.375 peak=1379 ppm1=2.789 ppm2=8.611 assign ( resid 45 and name HA ) ( resid 46 and name H ) 3.0 1.3 1.5 volume=3208756.500 peak=1380 ppm1=4.917 ppm2=8.275 assign ( resid 78 and name HA ) ( resid 54 and name HG2# ) 2.9 1.2 1.5 volume=3222420.375 peak=1381 ppm1=3.672 ppm2=0.751 assign ( resid 20 and name HB2 ) ( resid 17 and name HA ) 3.2 1.5 1.6 volume=763201.750 peak=1382 ppm1=3.031 ppm2=3.746 assign ( resid 4 and name HB2 ) ( resid 4 and name H ) 3.7 1.8 1.8 volume=810712.375 peak=1383 ppm1=2.557 ppm2=8.908 assign ( resid 3 and name HA ) ( resid 3 and name HB2 ) 3.2 1.4 1.6 volume=2002270.250 peak=1384 ppm1=4.539 ppm2=1.707 assign ( resid 19 and name HA ) ( resid 19 and name H ) 3.2 1.5 1.6 volume=1855958.250 peak=1385 ppm1=4.312 ppm2=8.609 assign ( resid 86 and name HA ) ( resid 87 and name H ) 3.8 1.9 1.9 volume=827249.125 peak=1386 ppm1=3.666 ppm2=7.634 assign ( resid 40 and name HB# ) ( resid 40 and name H ) 3.2 1.5 1.6 volume=1882048.125 peak=1387 ppm1=0.678 ppm2=8.397 assign ( resid 61 and name HB3 ) ( resid 62 and name HA ) 3.2 1.5 1.6 volume=1941818.125 peak=1388 ppm1=1.818 ppm2=4.700 assign ( resid 35 and name HA ) ( resid 35 and name HG1# ) 2.7 1.0 1.4 volume=5367303.125 peak=1389 ppm1=4.455 ppm2=0.934 assign ( resid 64 and name HB ) ( resid 63 and name HA ) 4.3 2.2 1.7 volume=208897.125 peak=1390 ppm1=3.882 ppm2=4.294 assign ( resid 21 and name HB ) ( resid 21 and name HA ) 3.5 1.8 1.8 volume=32410.688 peak=1391 ppm1=1.804 ppm2=3.274 assign ( resid 12 and name HA ) ( resid 12 and name HG1 ) 2.8 1.1 1.4 volume=3552952.000 peak=1392 ppm1=4.183 ppm2=1.115 assign ( resid 39 and name HA ) ( resid 39 and name HG1# ) 3.0 1.3 1.5 volume=2624067.250 peak=1393 ppm1=4.494 ppm2=0.382 assign ( resid 4 and name HB2 ) ( resid 4 and name HB3 ) 3.1 1.4 1.6 volume=2669867.500 peak=1394 ppm1=2.562 ppm2=3.042 assign ( resid 26 and name HA3 ) ( resid 26 and name HA2 ) 2.4 0.7 1.2 volume=4575400.000 peak=1395 ppm1=4.321 ppm2=3.944 assign ( resid 36 and name HA ) ( resid 36 and name HG2 ) 2.8 1.1 1.4 volume=4077936.750 peak=1396 ppm1=4.428 ppm2=1.900 assign ( resid 2 and name HA ) ( resid 2 and name HD1# ) 3.0 1.3 1.5 volume=3336888.625 peak=1397 ppm1=4.322 ppm2=0.676 assign ( resid 70 and name HA ) ( resid 70 and name H ) 3.7 1.8 1.8 volume=1003918.500 peak=1398 ppm1=5.463 ppm2=8.549 assign ( resid 18 and name HA ) ( resid 6 and name HD1# ) 3.0 1.3 1.5 volume=2817263.000 peak=1399 ppm1=3.561 ppm2=0.795 assign ( resid 81 and name HA ) ( resid 80 and name HB3 ) 3.7 1.9 1.9 volume=104448.562 peak=1400 ppm1=3.656 ppm2=1.951 assign ( resid 57 and name HA ) ( resid 56 and name HG2# ) 3.6 1.8 1.8 volume=1200864.000 peak=1401 ppm1=5.275 ppm2=0.893 assign ( resid 75 and name HE# ) ( resid 75 and name HB2 ) 3.9 1.9 1.9 volume=52097.312 peak=1402 ppm1=6.288 ppm2=2.897 assign ( resid 75 and name HB2 ) ( resid 75 and name HE# ) 3.7 1.9 1.9 volume=710236.750 peak=1403 ppm1=2.897 ppm2=6.288 assign ( resid 74 and name HB3 ) ( resid 74 and name HB2 ) 2.3 0.6 1.1 volume=6428777.125 peak=1404 ppm1=1.471 ppm2=1.204 assign ( resid 42 and name HG1# ) ( resid 42 and name HB ) 3.0 1.3 1.5 volume=2743053.500 peak=1405 ppm1=1.010 ppm2=2.234 assign ( resid 82 and name HB2 ) ( resid 82 and name HD21 ) 3.9 1.9 1.9 volume=480005.625 peak=1406 ppm1=2.529 ppm2=7.317 assign ( resid 86 and name HB3 ) ( resid 83 and name HA ) 3.4 1.7 1.7 volume=1790378.312 peak=1407 ppm1=2.113 ppm2=4.488 assign ( resid 60 and name HB2 ) ( resid 60 and name H ) 3.7 1.9 1.9 volume=975491.625 peak=1408 ppm1=1.797 ppm2=8.496 assign ( resid 13 and name HG12 ) ( resid 13 and name HD1# ) 2.6 0.9 1.3 volume=2644194.875 peak=1409 ppm1=1.411 ppm2=0.505 assign ( resid 89 and name HB ) ( resid 89 and name H ) 3.4 1.6 1.7 volume=1404486.875 peak=1410 ppm1=2.028 ppm2=8.561 assign ( resid 66 and name HB3 ) ( resid 66 and name HG2 ) 2.8 1.1 1.4 volume=4346544.250 peak=1411 ppm1=1.704 ppm2=1.469 assign ( resid 79 and name HB3 ) ( resid 79 and name HA ) 3.0 1.3 1.5 volume=125172.938 peak=1412 ppm1=2.708 ppm2=4.326 assign ( resid 8 and name HA2 ) ( resid 9 and name H ) 3.6 1.8 1.8 volume=849039.000 peak=1413 ppm1=3.757 ppm2=8.672 assign ( resid 65 and name HB2 ) ( resid 81 and name HD1# ) 3.1 1.4 1.6 volume=2144857.500 peak=1414 ppm1=1.370 ppm2=0.720 assign ( resid 75 and name HA ) ( resid 74 and name HD2# ) 3.3 1.6 1.7 volume=1812306.375 peak=1415 ppm1=3.740 ppm2=0.725 assign ( resid 4 and name HA ) ( resid 4 and name HB2 ) 3.3 1.5 1.6 volume=2143078.875 peak=1416 ppm1=4.937 ppm2=2.555 assign ( resid 13 and name HG2# ) ( resid 13 and name HD1# ) 2.6 0.8 1.3 volume=902.688 peak=1417 ppm1=0.761 ppm2=0.505 assign ( resid 39 and name HB ) ( resid 39 and name HG1# ) 2.6 0.9 1.3 volume=6486229.500 peak=1418 ppm1=1.754 ppm2=0.396 assign ( resid 70 and name HA ) ( resid 70 and name HB3 ) 3.1 1.4 1.5 volume=2327501.000 peak=1419 ppm1=5.465 ppm2=1.603 assign ( resid 74 and name HB3 ) ( resid 75 and name H ) 3.7 1.9 1.9 volume=938269.375 peak=1420 ppm1=1.474 ppm2=7.465 assign ( resid 13 and name HD1# ) ( resid 13 and name HG13 ) 2.7 1.0 1.4 volume=2036683.000 peak=1421 ppm1=0.503 ppm2=1.230 assign ( resid 67 and name HA ) ( resid 68 and name HG2 ) 3.9 1.9 1.9 volume=572103.750 peak=1422 ppm1=4.792 ppm2=1.945 assign ( resid 92 and name HB3 ) ( resid 92 and name HA ) 3.6 1.8 1.8 volume=167224.625 peak=1423 ppm1=3.231 ppm2=4.511 assign ( resid 21 and name HB ) ( resid 21 and name H ) 3.2 1.5 1.6 volume=2191940.250 peak=1424 ppm1=1.806 ppm2=8.156 assign ( resid 11 and name HB2 ) ( resid 11 and name HA ) 3.1 1.3 1.5 volume=2339053.750 peak=1425 ppm1=1.505 ppm2=4.408 assign ( resid 84 and name HB3 ) ( resid 84 and name H ) 3.5 1.8 1.8 volume=1350184.125 peak=1426 ppm1=2.045 ppm2=7.852 assign ( resid 57 and name HG1 ) ( resid 66 and name HA ) 3.7 1.9 1.9 volume=54954.000 peak=1427 ppm1=1.126 ppm2=5.496 assign ( resid 87 and name HA ) ( resid 87 and name H ) 3.1 1.4 1.6 volume=2457346.625 peak=1428 ppm1=3.933 ppm2=7.649 assign ( resid 22 and name HA ) ( resid 4 and name HD# ) 3.3 1.6 1.7 volume=98886.000 peak=1429 ppm1=2.923 ppm2=7.047 assign ( resid 81 and name HA ) ( resid 81 and name HB ) 3.0 1.2 1.5 volume=2824156.250 peak=1430 ppm1=3.674 ppm2=2.183 assign ( resid 28 and name HB3 ) ( resid 28 and name HA ) 3.0 1.2 1.5 volume=1300741.875 peak=1431 ppm1=1.966 ppm2=4.182 assign ( resid 90 and name HA ) ( resid 90 and name HB3 ) 2.9 1.2 1.5 volume=3129806.625 peak=1432 ppm1=3.867 ppm2=1.835 assign ( resid 17 and name HG2# ) ( resid 17 and name H ) 3.5 1.7 1.7 volume=1138046.375 peak=1433 ppm1=0.762 ppm2=7.372 assign ( resid 58 and name HA ) ( resid 58 and name HB ) 3.6 1.8 1.8 volume=639558.625 peak=1434 ppm1=5.052 ppm2=1.896 assign ( resid 58 and name HB ) ( resid 57 and name HA ) 4.2 2.1 1.8 volume=43564.562 peak=1435 ppm1=1.889 ppm2=5.272 assign ( resid 57 and name HB ) ( resid 64 and name HG2# ) 3.4 1.6 1.7 volume=1769002.000 peak=1436 ppm1=3.972 ppm2=0.942 assign ( resid 22 and name HB2 ) ( resid 22 and name HA ) 3.4 1.7 1.7 volume=50792.125 peak=1437 ppm1=1.763 ppm2=2.927 assign ( resid 11 and name HB3 ) ( resid 11 and name HA ) 3.1 1.4 1.5 volume=2199278.125 peak=1438 ppm1=1.673 ppm2=4.408 assign ( resid 82 and name HA ) ( resid 28 and name HD1# ) 3.3 1.5 1.6 volume=1691191.000 peak=1439 ppm1=4.321 ppm2=0.946 assign ( resid 80 and name HA ) ( resid 83 and name H ) 3.6 1.8 1.8 volume=866748.625 peak=1440 ppm1=4.168 ppm2=7.608 assign ( resid 44 and name HA ) ( resid 44 and name HG1# ) 2.9 1.2 1.4 volume=179876.625 peak=1441 ppm1=5.013 ppm2=0.787 assign ( resid 77 and name HA3 ) ( resid 80 and name H ) 3.8 1.9 1.9 volume=459270.500 peak=1442 ppm1=3.638 ppm2=8.103 assign ( resid 34 and name HA ) ( resid 34 and name HB2 ) 2.7 1.0 1.4 volume=3179699.375 peak=1443 ppm1=4.586 ppm2=2.737 assign ( resid 19 and name HA ) ( resid 22 and name H ) 3.5 1.7 1.7 volume=1098083.875 peak=1444 ppm1=4.307 ppm2=7.857 assign ( resid 26 and name HA2 ) ( resid 25 and name H ) 3.9 2.0 2.0 volume=155346.000 peak=1445 ppm1=3.946 ppm2=8.269 assign ( resid 86 and name HA ) ( resid 86 and name HB3 ) 2.8 1.1 1.4 volume=4342913.250 peak=1446 ppm1=3.670 ppm2=2.110 assign ( resid 68 and name HA ) ( resid 67 and name HB# ) 3.7 1.8 1.8 volume=1022698.750 peak=1447 ppm1=5.589 ppm2=1.380 assign ( resid 39 and name HA ) ( resid 39 and name HG2# ) 3.1 1.4 1.6 volume=2088087.625 peak=1448 ppm1=4.493 ppm2=0.715 assign ( resid 51 and name HB# ) ( resid 52 and name HA ) 2.9 1.2 1.5 volume=3285561.000 peak=1449 ppm1=1.229 ppm2=4.689 assign ( resid 11 and name HA ) ( resid 11 and name HB3 ) 3.1 1.4 1.6 volume=51527.125 peak=1450 ppm1=4.408 ppm2=1.673 assign ( resid 56 and name HA ) ( resid 56 and name HG2# ) 2.9 1.2 1.5 volume=3474161.500 peak=1451 ppm1=5.338 ppm2=0.876 assign ( resid 63 and name HB ) ( resid 63 and name HG2# ) 3.0 1.3 1.5 volume=2745154.625 peak=1452 ppm1=1.829 ppm2=0.648 assign ( resid 27 and name HA ) ( resid 27 and name HD3 ) 3.0 1.3 1.5 volume=1753485.625 peak=1453 ppm1=4.252 ppm2=1.725 assign ( resid 1 and name HA ) ( resid 2 and name H ) 3.3 1.6 1.6 volume=1358157.375 peak=1454 ppm1=4.235 ppm2=8.796 assign ( resid 84 and name HB3 ) ( resid 81 and name HA ) 3.7 1.8 1.8 volume=988978.625 peak=1455 ppm1=2.045 ppm2=3.669 assign ( resid 27 and name HA ) ( resid 27 and name H ) 3.2 1.5 1.6 volume=1753878.000 peak=1456 ppm1=4.257 ppm2=7.080 assign ( resid 65 and name HB2 ) ( resid 65 and name HA ) 3.5 1.7 1.7 volume=1331838.625 peak=1457 ppm1=1.374 ppm2=4.591 assign ( resid 75 and name HB3 ) ( resid 75 and name HD# ) 4.2 2.1 1.8 volume=476362.750 peak=1458 ppm1=2.573 ppm2=6.857 assign ( resid 22 and name HA ) ( resid 26 and name H ) 3.9 1.9 1.9 volume=752743.250 peak=1459 ppm1=2.921 ppm2=7.664 assign ( resid 71 and name HB2 ) ( resid 71 and name HD21 ) 3.3 1.5 1.6 volume=1627283.250 peak=1460 ppm1=2.570 ppm2=7.088 assign ( resid 39 and name HB ) ( resid 39 and name HG2# ) 2.6 0.9 1.3 volume=2971439.625 peak=1461 ppm1=1.755 ppm2=0.732 assign ( resid 17 and name HD1# ) ( resid 14 and name H ) 3.1 1.4 1.6 volume=2132962.375 peak=1462 ppm1=0.642 ppm2=6.999 assign ( resid 83 and name HA ) ( resid 86 and name HB3 ) 3.1 1.4 1.6 volume=2499303.250 peak=1463 ppm1=4.488 ppm2=2.113 assign ( resid 26 and name HA3 ) ( resid 26 and name H ) 3.2 1.5 1.6 volume=1822391.250 peak=1464 ppm1=4.319 ppm2=7.663 assign ( resid 80 and name HB2 ) ( resid 80 and name HA ) 3.0 1.3 1.5 volume=2491116.625 peak=1465 ppm1=1.541 ppm2=4.173 assign ( resid 92 and name HB2 ) ( resid 89 and name HA ) 3.5 1.7 1.7 volume=916514.250 peak=1466 ppm1=3.041 ppm2=3.773 assign ( resid 26 and name HA3 ) ( resid 27 and name H ) 4.1 2.0 1.9 volume=199343.000 peak=1467 ppm1=4.325 ppm2=7.059 assign ( resid 88 and name HB3 ) ( resid 89 and name H ) 3.6 1.8 1.8 volume=1093261.625 peak=1468 ppm1=2.246 ppm2=8.564 assign ( resid 89 and name HA ) ( resid 90 and name H ) 3.4 1.7 1.7 volume=1630558.750 peak=1469 ppm1=3.782 ppm2=7.822 assign ( resid 6 and name HB ) ( resid 6 and name HG2# ) 2.7 1.0 1.3 volume=3954006.625 peak=1470 ppm1=1.732 ppm2=0.716 assign ( resid 29 and name HA ) ( resid 32 and name H ) 3.7 1.8 1.8 volume=1032937.125 peak=1471 ppm1=3.226 ppm2=7.683 assign ( resid 53 and name HA ) ( resid 53 and name H ) 3.7 1.8 1.8 volume=680002.375 peak=1472 ppm1=5.175 ppm2=9.159 assign ( resid 29 and name HA ) ( resid 29 and name HB2 ) 3.1 1.4 1.6 volume=2320336.750 peak=1473 ppm1=3.224 ppm2=1.988 assign ( resid 91 and name HA ) ( resid 91 and name HB2 ) 2.7 1.0 1.4 volume=5094329.125 peak=1474 ppm1=4.074 ppm2=1.815 assign ( resid 25 and name HA ) ( resid 25 and name HG2# ) 3.0 1.3 1.5 volume=2806845.625 peak=1475 ppm1=4.096 ppm2=1.011 assign ( resid 56 and name HA ) ( resid 57 and name H ) 2.9 1.2 1.4 volume=3755056.125 peak=1476 ppm1=5.333 ppm2=8.854 assign ( resid 22 and name HA ) ( resid 4 and name HD# ) 3.5 1.8 1.8 volume=1025845.250 peak=1477 ppm1=2.927 ppm2=7.046 assign ( resid 23 and name HB2 ) ( resid 23 and name HA ) 2.9 1.2 1.4 volume=1491226.312 peak=1478 ppm1=2.034 ppm2=3.891 assign ( resid 62 and name HB2 ) ( resid 62 and name HA ) 2.6 0.9 1.3 volume=6012825.875 peak=1479 ppm1=2.872 ppm2=4.749 assign ( resid 31 and name HA ) ( resid 32 and name HD# ) 3.1 1.3 1.5 volume=2440109.250 peak=1480 ppm1=4.505 ppm2=7.180 assign ( resid 2 and name HB ) ( resid 2 and name HD1# ) 2.7 1.0 1.4 volume=3326548.500 peak=1481 ppm1=1.511 ppm2=0.670 assign ( resid 57 and name HB ) ( resid 57 and name HA ) 3.5 1.8 1.8 volume=1310034.312 peak=1482 ppm1=3.973 ppm2=5.280 assign ( resid 73 and name HA ) ( resid 74 and name HB2 ) 3.4 1.7 1.7 volume=1681147.875 peak=1483 ppm1=4.794 ppm2=1.218 assign ( resid 70 and name HB2 ) ( resid 70 and name HA ) 3.2 1.5 1.6 volume=75758.875 peak=1484 ppm1=1.664 ppm2=5.469 assign ( resid 77 and name HA3 ) ( resid 54 and name HB ) 3.6 1.8 1.8 volume=720363.500 peak=1485 ppm1=3.642 ppm2=1.548 assign ( resid 12 and name HA ) ( resid 13 and name HG2# ) 4.0 2.0 2.0 volume=732468.688 peak=1486 ppm1=4.181 ppm2=0.755 assign ( resid 35 and name HA ) ( resid 35 and name HB ) 2.8 1.1 1.4 volume=1532788.875 peak=1487 ppm1=4.454 ppm2=2.241 assign ( resid 76 and name HB# ) ( resid 76 and name H ) 2.8 1.1 1.4 volume=3845827.375 peak=1488 ppm1=1.428 ppm2=7.601 assign ( resid 64 and name HB ) ( resid 64 and name H ) 3.4 1.7 1.7 volume=1247701.875 peak=1489 ppm1=3.892 ppm2=8.391 assign ( resid 65 and name HG ) ( resid 63 and name HG2# ) 3.3 1.5 1.6 volume=1652664.750 peak=1490 ppm1=1.846 ppm2=0.663 assign ( resid 24 and name HA ) ( resid 24 and name H ) 3.3 1.6 1.7 volume=1517308.875 peak=1491 ppm1=4.020 ppm2=7.893 assign ( resid 27 and name H ) ( resid 26 and name HA2 ) 3.8 1.9 1.9 volume=28232.812 peak=1492 ppm1=7.049 ppm2=3.942 assign ( resid 17 and name HB ) ( resid 18 and name HA ) 3.9 1.9 1.9 volume=595634.625 peak=1493 ppm1=1.804 ppm2=3.554 assign ( resid 13 and name HG2# ) ( resid 13 and name HB ) 3.0 1.3 1.5 volume=3952498.812 peak=1494 ppm1=0.766 ppm2=2.118 assign ( resid 65 and name HB3 ) ( resid 66 and name H ) 3.9 2.0 2.0 volume=687980.250 peak=1495 ppm1=1.801 ppm2=8.654 assign ( resid 43 and name HB3 ) ( resid 43 and name HA ) 3.3 1.6 1.7 volume=1375355.625 peak=1496 ppm1=1.743 ppm2=5.340 assign ( resid 25 and name HG2# ) ( resid 25 and name H ) 3.7 1.8 1.8 volume=785021.125 peak=1497 ppm1=0.998 ppm2=8.269 assign ( resid 7 and name HB3 ) ( resid 43 and name HA ) 3.7 1.8 1.8 volume=611211.125 peak=1498 ppm1=3.233 ppm2=5.338 assign ( resid 17 and name HA ) ( resid 20 and name H ) 3.7 1.9 1.9 volume=742267.500 peak=1499 ppm1=3.762 ppm2=7.862 assign ( resid 39 and name HB ) ( resid 39 and name HG1# ) 2.6 0.9 1.3 volume=2737427.438 peak=1500 ppm1=1.754 ppm2=0.396 assign ( resid 83 and name HA ) ( resid 83 and name HB3 ) 3.0 1.3 1.5 volume=2695149.000 peak=1501 ppm1=4.486 ppm2=2.940 assign ( resid 18 and name HA ) ( resid 6 and name HD1# ) 2.7 1.0 1.4 volume=2077190.125 peak=1502 ppm1=3.561 ppm2=0.795 assign ( resid 13 and name HD1# ) ( resid 13 and name HG13 ) 3.0 1.3 1.5 volume=2751342.375 peak=1503 ppm1=0.503 ppm2=1.230 assign ( resid 67 and name HA ) ( resid 68 and name HG3 ) 4.6 2.3 1.4 volume=208319.000 peak=1504 ppm1=4.793 ppm2=2.090 assign ( resid 14 and name H ) ( resid 13 and name HB ) 3.4 1.6 1.7 volume=1921687.750 peak=1505 ppm1=7.030 ppm2=2.115 assign ( resid 51 and name HB# ) ( resid 52 and name H ) 3.1 1.4 1.5 volume=2316933.750 peak=1506 ppm1=1.235 ppm2=8.052 assign ( resid 7 and name HB3 ) ( resid 8 and name HA3 ) 3.9 1.9 1.9 volume=594404.125 peak=1507 ppm1=3.237 ppm2=4.697 assign ( resid 74 and name HA ) ( resid 54 and name HG2# ) 3.0 1.3 1.5 volume=2588895.500 peak=1508 ppm1=3.830 ppm2=0.797 assign ( resid 57 and name HA ) ( resid 57 and name H ) 3.6 1.8 1.8 volume=1254559.750 peak=1509 ppm1=5.273 ppm2=8.852 assign ( resid 70 and name HA ) ( resid 70 and name HB2 ) 3.2 1.5 1.6 volume=1910336.000 peak=1510 ppm1=5.469 ppm2=1.664 assign ( resid 8 and name HA2 ) ( resid 8 and name HA3 ) 2.9 1.2 1.5 volume=3151217.500 peak=1511 ppm1=3.758 ppm2=4.692 assign ( resid 52 and name HB ) ( resid 54 and name HG2# ) 3.6 1.8 1.8 volume=857699.625 peak=1512 ppm1=4.086 ppm2=0.793 assign ( resid 19 and name HB2 ) ( resid 20 and name H ) 4.0 2.0 2.0 volume=484590.500 peak=1513 ppm1=2.788 ppm2=7.841 assign ( resid 33 and name HA ) ( resid 33 and name HB3 ) 2.5 0.8 1.3 volume=3532495.625 peak=1514 ppm1=4.534 ppm2=2.803 assign ( resid 68 and name HA ) ( resid 55 and name HA ) 3.0 1.3 1.5 volume=3078820.000 peak=1515 ppm1=5.587 ppm2=5.247 assign ( resid 41 and name HB2 ) ( resid 57 and name HB ) 3.4 1.7 1.7 volume=1782599.875 peak=1516 ppm1=3.277 ppm2=3.972 assign ( resid 85 and name HB3 ) ( resid 85 and name H ) 3.5 1.8 1.8 volume=1187797.000 peak=1517 ppm1=1.264 ppm2=8.678 assign ( resid 13 and name HA ) ( resid 14 and name H ) 3.1 1.3 1.5 volume=2415644.375 peak=1518 ppm1=3.975 ppm2=6.998 assign ( resid 59 and name HB2 ) ( resid 60 and name H ) 3.5 1.8 1.8 volume=425313.250 peak=1519 ppm1=2.228 ppm2=8.497 assign ( resid 66 and name HA ) ( resid 57 and name HA ) 3.1 1.4 1.6 volume=2073329.750 peak=1520 ppm1=5.494 ppm2=5.274 assign ( resid 54 and name HB ) ( resid 54 and name H ) 3.5 1.7 1.7 volume=1108931.625 peak=1521 ppm1=1.565 ppm2=9.012 assign ( resid 35 and name HA ) ( resid 35 and name H ) 3.6 1.8 1.8 volume=918484.000 peak=1522 ppm1=4.453 ppm2=7.749 assign ( resid 31 and name HB2 ) ( resid 32 and name HD# ) 3.2 1.5 1.6 volume=1954899.250 peak=1523 ppm1=3.081 ppm2=7.180 assign ( resid 51 and name HA ) ( resid 52 and name HG1 ) 3.9 1.9 1.9 volume=747673.000 peak=1524 ppm1=4.546 ppm2=1.073 assign ( resid 29 and name HA ) ( resid 29 and name H ) 3.4 1.7 1.7 volume=1330072.500 peak=1525 ppm1=3.226 ppm2=7.399 assign ( resid 46 and name HB ) ( resid 52 and name H ) 4.2 2.1 1.8 volume=110022.500 peak=1526 ppm1=4.152 ppm2=8.062 assign ( resid 41 and name HA ) ( resid 41 and name HB3 ) 3.3 1.6 1.6 volume=1491922.500 peak=1527 ppm1=5.085 ppm2=3.074 assign ( resid 57 and name HG1 ) ( resid 57 and name HB ) 2.9 1.2 1.4 volume=4737713.500 peak=1528 ppm1=1.130 ppm2=3.972 assign ( resid 29 and name HA ) ( resid 28 and name HA ) 4.8 2.4 1.2 volume=260.125 peak=1529 ppm1=3.224 ppm2=4.200 assign ( resid 30 and name HA ) ( resid 30 and name HG3 ) 2.9 1.1 1.4 volume=3694920.875 peak=1530 ppm1=4.068 ppm2=1.530 assign ( resid 60 and name HA ) ( resid 60 and name HB2 ) 3.6 1.8 1.8 volume=198.062 peak=1531 ppm1=4.661 ppm2=1.804 assign ( resid 66 and name HB3 ) ( resid 57 and name HG1 ) 3.3 1.6 1.6 volume=1164220.125 peak=1532 ppm1=1.700 ppm2=1.141 assign ( resid 57 and name HB ) ( resid 57 and name HG1 ) 2.6 0.9 1.3 volume=6611589.375 peak=1533 ppm1=3.972 ppm2=1.130 assign ( resid 4 and name HA ) ( resid 39 and name HG2# ) 3.5 1.7 1.7 volume=1119438.750 peak=1534 ppm1=4.946 ppm2=0.682 assign ( resid 52 and name HB ) ( resid 53 and name H ) 4.0 2.0 2.0 volume=385151.500 peak=1535 ppm1=4.088 ppm2=9.157 assign ( resid 54 and name HG2# ) ( resid 54 and name H ) 3.0 1.3 1.5 volume=2882136.750 peak=1536 ppm1=0.770 ppm2=9.024 assign ( resid 44 and name HA ) ( resid 44 and name H ) 3.8 1.9 1.9 volume=510046.625 peak=1537 ppm1=5.014 ppm2=8.504 assign ( resid 20 and name HB3 ) ( resid 17 and name HG13 ) 3.7 1.9 1.9 volume=753272.375 peak=1538 ppm1=3.276 ppm2=0.965 assign ( resid 83 and name HB2 ) ( resid 83 and name HA ) 3.0 1.2 1.5 volume=3727006.250 peak=1539 ppm1=3.014 ppm2=4.496 assign ( resid 2 and name HA ) ( resid 2 and name HD1# ) 3.1 1.4 1.6 volume=2927459.812 peak=1540 ppm1=4.322 ppm2=0.676 assign ( resid 74 and name HA ) ( resid 74 and name HD2# ) 3.0 1.3 1.5 volume=2532139.875 peak=1541 ppm1=3.830 ppm2=0.697 assign ( resid 73 and name HB2 ) ( resid 76 and name HB# ) 3.0 1.3 1.5 volume=1564321.750 peak=1542 ppm1=2.493 ppm2=1.428 assign ( resid 17 and name HA ) ( resid 17 and name H ) 3.7 1.8 1.8 volume=824707.625 peak=1543 ppm1=3.759 ppm2=7.373 assign ( resid 67 and name HB# ) ( resid 81 and name HA ) 3.4 1.7 1.7 volume=1841482.625 peak=1544 ppm1=1.375 ppm2=3.674 assign ( resid 2 and name HG2# ) ( resid 2 and name HD1# ) 2.4 0.7 1.2 volume=3477883.625 peak=1545 ppm1=0.214 ppm2=0.672 assign ( resid 19 and name HB2 ) ( resid 19 and name HA ) 3.2 1.5 1.6 volume=2486952.750 peak=1546 ppm1=2.784 ppm2=4.309 assign ( resid 36 and name HA ) ( resid 36 and name HB3 ) 2.7 1.0 1.4 volume=4909188.125 peak=1547 ppm1=4.431 ppm2=2.242 assign ( resid 19 and name HB3 ) ( resid 19 and name H ) 3.5 1.7 1.7 volume=1124124.500 peak=1548 ppm1=2.845 ppm2=8.612 assign ( resid 76 and name HB# ) ( resid 75 and name H ) 3.6 1.8 1.8 volume=852418.625 peak=1549 ppm1=1.429 ppm2=7.468 assign ( resid 42 and name HG1# ) ( resid 56 and name HB ) 4.3 2.1 1.7 volume=332948.125 peak=1550 ppm1=1.018 ppm2=1.889 assign ( resid 66 and name HA ) ( resid 57 and name HA ) 2.1 0.3 1.0 volume=4500000.000 peak=1551 ppm1=5.488 ppm2=5.274 assign ( resid 20 and name HB2 ) ( resid 20 and name HA ) 3.3 1.6 1.6 volume=1630065.500 peak=1552 ppm1=3.024 ppm2=4.117 assign ( resid 66 and name HB3 ) ( resid 65 and name HA ) 4.0 2.0 2.0 volume=495284.500 peak=1553 ppm1=1.703 ppm2=4.571 assign ( resid 81 and name HA ) ( resid 81 and name HD1# ) 3.0 1.3 1.5 volume=3592427.438 peak=1554 ppm1=3.673 ppm2=0.767 assign ( resid 57 and name HG1 ) ( resid 58 and name H ) 3.2 1.5 1.6 volume=1765667.500 peak=1555 ppm1=1.129 ppm2=9.261 assign ( resid 67 and name HA ) ( resid 67 and name H ) 3.4 1.7 1.7 volume=993738.500 peak=1556 ppm1=4.789 ppm2=8.855 assign ( resid 84 and name HA ) ( resid 87 and name H ) 3.3 1.5 1.6 volume=2090761.125 peak=1557 ppm1=4.034 ppm2=7.637 assign ( resid 20 and name HA ) ( resid 23 and name HB2 ) 3.1 1.4 1.6 volume=936091.062 peak=1558 ppm1=4.110 ppm2=2.042 assign ( resid 82 and name HB2 ) ( resid 82 and name HD22 ) 3.8 1.9 1.9 volume=545709.625 peak=1559 ppm1=2.527 ppm2=6.226 assign ( resid 20 and name HB3 ) ( resid 21 and name H ) 3.5 1.7 1.7 volume=1434361.250 peak=1560 ppm1=3.266 ppm2=8.148 assign ( resid 18 and name HA ) ( resid 21 and name H ) 4.0 2.0 2.0 volume=593346.500 peak=1561 ppm1=3.563 ppm2=8.147 assign ( resid 42 and name HB ) ( resid 40 and name HB# ) 3.3 1.6 1.6 volume=1216122.500 peak=1562 ppm1=2.247 ppm2=0.695 assign ( resid 19 and name HA ) ( resid 19 and name HB3 ) 3.0 1.3 1.5 volume=1942933.375 peak=1563 ppm1=4.308 ppm2=2.820 assign ( resid 82 and name HB2 ) ( resid 83 and name H ) 3.8 1.9 1.9 volume=574933.625 peak=1564 ppm1=2.529 ppm2=7.616 assign ( resid 26 and name HA2 ) ( resid 27 and name H ) 3.4 1.7 1.7 volume=1690195.125 peak=1565 ppm1=3.946 ppm2=7.055 assign ( resid 82 and name HB2 ) ( resid 82 and name HB3 ) 2.3 0.6 1.1 volume=6401169.562 peak=1566 ppm1=2.531 ppm2=3.030 assign ( resid 40 and name HA ) ( resid 58 and name HA ) 3.6 1.8 1.8 volume=990409.125 peak=1567 ppm1=4.816 ppm2=5.053 assign ( resid 41 and name HB2 ) ( resid 41 and name HA ) 3.3 1.6 1.7 volume=1790606.875 peak=1568 ppm1=3.280 ppm2=5.078 assign ( resid 26 and name HA3 ) ( resid 27 and name H ) 3.6 1.8 1.8 volume=941535.750 peak=1569 ppm1=4.327 ppm2=7.050 assign ( resid 66 and name HB3 ) ( resid 57 and name HA ) 3.8 1.9 1.9 volume=980360.750 peak=1570 ppm1=1.693 ppm2=5.269 assign ( resid 96 and name HA ) ( resid 96 and name HD1# ) 2.9 1.2 1.5 volume=3353480.625 peak=1571 ppm1=4.060 ppm2=0.830 assign ( resid 38 and name HB# ) ( resid 39 and name HG1# ) 3.1 1.4 1.6 volume=2056396.625 peak=1572 ppm1=1.142 ppm2=0.361 assign ( resid 35 and name HB ) ( resid 32 and name HD# ) 4.1 2.0 1.9 volume=422560.875 peak=1573 ppm1=2.235 ppm2=7.177 assign ( resid 41 and name HA ) ( resid 5 and name H ) 3.8 1.9 1.9 volume=694404.625 peak=1574 ppm1=5.090 ppm2=8.786 assign ( resid 51 and name HA ) ( resid 51 and name HB# ) 2.7 1.0 1.4 volume=128687.688 peak=1575 ppm1=4.557 ppm2=1.237 assign ( resid 28 and name HA ) ( resid 28 and name HD1# ) 2.7 0.9 1.3 volume=5648844.000 peak=1576 ppm1=4.187 ppm2=0.926 assign ( resid 25 and name HA ) ( resid 25 and name HB ) 3.3 1.5 1.6 volume=1649567.625 peak=1577 ppm1=4.090 ppm2=2.121 assign ( resid 78 and name HA ) ( resid 78 and name HB ) 3.4 1.7 1.7 volume=158777.312 peak=1578 ppm1=3.711 ppm2=2.326 assign ( resid 2 and name HB ) ( resid 38 and name H ) 3.9 2.0 2.0 volume=548737.625 peak=1579 ppm1=1.516 ppm2=8.130 assign ( resid 68 and name HA ) ( resid 55 and name HB2 ) 3.1 1.4 1.6 volume=2900119.938 peak=1580 ppm1=5.586 ppm2=1.966 assign ( resid 68 and name HA ) ( resid 69 and name H ) 2.8 1.1 1.4 volume=3747747.125 peak=1581 ppm1=5.583 ppm2=8.903 assign ( resid 77 and name HA3 ) ( resid 71 and name HB2 ) 3.6 1.8 1.8 volume=1375653.875 peak=1582 ppm1=3.646 ppm2=2.569 assign ( resid 25 and name HG2# ) ( resid 25 and name HB ) 2.8 1.0 1.4 volume=4452327.875 peak=1583 ppm1=0.998 ppm2=2.109 assign ( resid 87 and name HA ) ( resid 88 and name H ) 3.4 1.7 1.7 volume=1513576.250 peak=1584 ppm1=3.933 ppm2=7.800 assign ( resid 57 and name HB ) ( resid 58 and name H ) 3.6 1.8 1.8 volume=1225201.375 peak=1585 ppm1=3.971 ppm2=9.255 assign ( resid 8 and name HA2 ) ( resid 44 and name H ) 3.9 2.0 2.0 volume=543359.500 peak=1586 ppm1=3.759 ppm2=8.491 assign ( resid 13 and name HA ) ( resid 13 and name HG2# ) 2.8 1.1 1.4 volume=5708554.500 peak=1587 ppm1=3.971 ppm2=0.763 assign ( resid 43 and name HA ) ( resid 44 and name HG1# ) 3.5 1.7 1.7 volume=1120690.625 peak=1588 ppm1=5.344 ppm2=0.765 assign ( resid 69 and name HA ) ( resid 70 and name H ) 2.7 1.0 1.4 volume=4945341.625 peak=1589 ppm1=4.596 ppm2=8.560 assign ( resid 76 and name HA ) ( resid 79 and name H ) 3.4 1.7 1.7 volume=1655493.250 peak=1590 ppm1=4.146 ppm2=8.441 assign ( resid 43 and name HB2 ) ( resid 43 and name H ) 3.8 1.9 1.9 volume=674462.500 peak=1591 ppm1=1.900 ppm2=9.383 assign ( resid 7 and name HB2 ) ( resid 43 and name HA ) 3.6 1.8 1.8 volume=537452.875 peak=1592 ppm1=3.058 ppm2=5.342 assign ( resid 81 and name HA ) ( resid 81 and name HB ) 3.0 1.3 1.5 volume=111324.125 peak=1593 ppm1=3.674 ppm2=2.183 assign ( resid 77 and name HA3 ) ( resid 71 and name HD21 ) 4.2 2.1 1.8 volume=120994.000 peak=1594 ppm1=3.640 ppm2=7.088 assign ( resid 25 and name HA ) ( resid 25 and name H ) 3.5 1.7 1.7 volume=1103076.875 peak=1595 ppm1=4.088 ppm2=8.266 assign ( resid 71 and name HA ) ( resid 71 and name HB2 ) 3.5 1.7 1.7 volume=1651287.312 peak=1596 ppm1=4.617 ppm2=2.571 assign ( resid 12 and name HB ) ( resid 12 and name HA ) 2.9 1.1 1.4 volume=4519118.812 peak=1597 ppm1=3.963 ppm2=4.179 assign ( resid 66 and name HA ) ( resid 58 and name H ) 3.6 1.8 1.8 volume=1120663.500 peak=1598 ppm1=5.492 ppm2=9.253 assign ( resid 43 and name HA ) ( resid 7 and name H ) 3.6 1.8 1.8 volume=882978.000 peak=1599 ppm1=5.344 ppm2=9.133 assign ( resid 79 and name HA ) ( resid 82 and name HB2 ) 3.3 1.5 1.6 volume=95238.312 peak=1600 ppm1=4.327 ppm2=2.535 assign ( resid 56 and name HA ) ( resid 56 and name HG1# ) 3.0 1.3 1.5 volume=3092527.000 peak=1601 ppm1=5.340 ppm2=1.028 assign ( resid 10 and name HB3 ) ( resid 10 and name HA ) 3.2 1.5 1.6 volume=2528204.938 peak=1602 ppm1=2.876 ppm2=4.370 assign ( resid 25 and name HA ) ( resid 28 and name HG ) 3.3 1.6 1.7 volume=1446049.375 peak=1603 ppm1=4.091 ppm2=1.526 assign ( resid 40 and name HB# ) ( resid 56 and name HA ) 3.9 1.9 1.9 volume=817079.562 peak=1604 ppm1=0.718 ppm2=5.341 assign ( resid 88 and name HA ) ( resid 88 and name HB3 ) 2.9 1.2 1.4 volume=2442369.875 peak=1605 ppm1=4.022 ppm2=2.250 assign ( resid 16 and name HB# ) ( resid 17 and name HB ) 3.5 1.8 1.8 volume=1018349.125 peak=1606 ppm1=1.463 ppm2=1.808 assign ( resid 7 and name HA ) ( resid 7 and name HB3 ) 3.2 1.5 1.6 volume=1445930.000 peak=1607 ppm1=4.981 ppm2=3.230 assign ( resid 70 and name HB3 ) ( resid 70 and name HA ) 3.2 1.5 1.6 volume=2584604.188 peak=1608 ppm1=1.603 ppm2=5.465 assign ( resid 79 and name HB3 ) ( resid 80 and name H ) 3.5 1.8 1.8 volume=1074380.375 peak=1609 ppm1=2.725 ppm2=8.120 assign ( resid 79 and name HB2 ) ( resid 80 and name H ) 4.2 2.1 1.8 volume=390845.875 peak=1610 ppm1=2.957 ppm2=8.118 assign ( resid 53 and name HA ) ( resid 54 and name HG2# ) 4.1 2.0 1.9 volume=14044.812 peak=1611 ppm1=5.176 ppm2=0.792 assign ( resid 84 and name HA ) ( resid 84 and name H ) 3.0 1.2 1.5 volume=3687409.000 peak=1612 ppm1=4.040 ppm2=7.855 assign ( resid 20 and name HA ) ( resid 20 and name HB3 ) 3.0 1.3 1.5 volume=1191021.688 peak=1613 ppm1=4.105 ppm2=3.268 assign ( resid 57 and name HB ) ( resid 41 and name HB2 ) 3.3 1.6 1.7 volume=1792994.250 peak=1614 ppm1=3.972 ppm2=3.277 assign ( resid 71 and name HB2 ) ( resid 73 and name H ) 3.6 1.8 1.8 volume=564460.625 peak=1615 ppm1=2.564 ppm2=9.117 assign ( resid 40 and name HA ) ( resid 40 and name HB# ) 3.0 1.2 1.5 volume=2776043.875 peak=1616 ppm1=4.821 ppm2=0.685 assign ( resid 51 and name HA ) ( resid 51 and name HB# ) 2.6 0.9 1.3 volume=4068746.375 peak=1617 ppm1=4.545 ppm2=1.237 assign ( resid 17 and name HA ) ( resid 17 and name HG2# ) 2.9 1.1 1.4 volume=3646549.250 peak=1618 ppm1=3.752 ppm2=0.760 assign ( resid 71 and name HB2 ) ( resid 71 and name HD22 ) 3.5 1.8 1.8 volume=1283876.750 peak=1619 ppm1=2.573 ppm2=7.806 assign ( resid 3 and name HA ) ( resid 3 and name H ) 3.5 1.8 1.8 volume=1018702.500 peak=1620 ppm1=4.540 ppm2=8.130 assign ( resid 41 and name HA ) ( resid 5 and name HB3 ) 3.2 1.4 1.6 volume=883659.125 peak=1621 ppm1=5.090 ppm2=1.939 assign ( resid 6 and name HG2# ) ( resid 7 and name H ) 3.3 1.6 1.6 volume=1574671.500 peak=1622 ppm1=0.699 ppm2=9.137 assign ( resid 16 and name HB# ) ( resid 17 and name H ) 3.1 1.3 1.5 volume=1878078.375 peak=1623 ppm1=1.463 ppm2=7.369 assign ( resid 4 and name HA ) ( resid 4 and name HD# ) 3.5 1.7 1.7 volume=1044601.000 peak=1624 ppm1=4.938 ppm2=7.060 assign ( resid 12 and name HB ) ( resid 12 and name HG1 ) 2.5 0.8 1.2 volume=8441002.625 peak=1625 ppm1=3.965 ppm2=1.124 assign ( resid 67 and name HB# ) ( resid 77 and name HA2 ) 3.3 1.6 1.7 volume=1458613.875 peak=1626 ppm1=1.370 ppm2=3.986 assign ( resid 42 and name HG1# ) ( resid 57 and name H ) 4.2 2.1 1.8 volume=371795.500 peak=1627 ppm1=1.014 ppm2=8.835 assign ( resid 6 and name HG2# ) ( resid 8 and name HA3 ) 3.1 1.4 1.6 volume=2063257.125 peak=1628 ppm1=0.759 ppm2=4.690 assign ( resid 32 and name HB2 ) ( resid 32 and name H ) 3.4 1.7 1.7 volume=817021.625 peak=1629 ppm1=3.270 ppm2=7.681 assign ( resid 11 and name HB2 ) ( resid 11 and name HA ) 3.1 1.4 1.6 volume=13939.500 peak=1630 ppm1=1.507 ppm2=4.406 assign ( resid 71 and name HB3 ) ( resid 71 and name HA ) 3.2 1.5 1.6 volume=2021528.625 peak=1631 ppm1=2.512 ppm2=4.616 assign ( resid 1 and name HA ) ( resid 1 and name HB3 ) 2.9 1.2 1.5 volume=1476046.875 peak=1632 ppm1=4.231 ppm2=2.190 assign ( resid 24 and name HB2 ) ( resid 21 and name HA ) 3.5 1.7 1.7 volume=902447.375 peak=1633 ppm1=1.483 ppm2=3.272 assign ( resid 75 and name HA ) ( resid 74 and name HB2 ) 4.0 2.0 2.0 volume=267581.500 peak=1634 ppm1=3.738 ppm2=1.185 assign ( resid 2 and name HG2# ) ( resid 3 and name H ) 3.2 1.4 1.6 volume=1999276.000 peak=1635 ppm1=0.211 ppm2=8.131 assign ( resid 74 and name HB3 ) ( resid 74 and name HA ) 3.0 1.3 1.5 volume=1511405.875 peak=1636 ppm1=1.472 ppm2=3.824 assign ( resid 75 and name HB2 ) ( resid 75 and name HB3 ) 2.8 1.1 1.4 volume=4192065.625 peak=1637 ppm1=2.901 ppm2=2.575 assign ( resid 57 and name HB ) ( resid 41 and name H ) 3.6 1.8 1.8 volume=1074312.500 peak=1638 ppm1=3.973 ppm2=9.064 assign ( resid 38 and name HB# ) ( resid 2 and name HD1# ) 3.1 1.4 1.6 volume=2116073.500 peak=1639 ppm1=1.136 ppm2=0.680 assign ( resid 74 and name HB2 ) ( resid 74 and name HB3 ) 2.6 0.9 1.3 volume=6006911.000 peak=1640 ppm1=1.204 ppm2=1.471 assign ( resid 82 and name HB3 ) ( resid 82 and name H ) 3.3 1.5 1.6 volume=1648811.375 peak=1641 ppm1=3.035 ppm2=8.676 assign ( resid 6 and name HA ) ( resid 7 and name H ) 3.1 1.4 1.6 volume=2217917.625 peak=1642 ppm1=4.907 ppm2=9.141 assign ( resid 6 and name HB ) ( resid 6 and name HD1# ) 2.9 1.2 1.4 volume=3525523.375 peak=1643 ppm1=1.732 ppm2=0.806 assign ( resid 64 and name HB ) ( resid 64 and name HA ) 3.0 1.3 1.5 volume=2578156.375 peak=1644 ppm1=3.879 ppm2=4.687 assign ( resid 28 and name HB3 ) ( resid 28 and name H ) 3.1 1.4 1.6 volume=2090286.250 peak=1645 ppm1=1.962 ppm2=8.103 assign ( resid 89 and name HA ) ( resid 89 and name H ) 3.4 1.7 1.7 volume=1161743.875 peak=1646 ppm1=3.780 ppm2=8.555 assign ( resid 25 and name HG2# ) ( resid 40 and name HB# ) 2.8 1.1 1.4 volume=4058369.500 peak=1647 ppm1=0.999 ppm2=0.684 assign ( resid 64 and name HB ) ( resid 64 and name HG2# ) 2.9 1.2 1.4 volume=3448841.375 peak=1648 ppm1=3.878 ppm2=0.936 assign ( resid 59 and name HB3 ) ( resid 59 and name HA ) 3.3 1.6 1.7 volume=675442.812 peak=1649 ppm1=2.087 ppm2=4.715 assign ( resid 58 and name HB ) ( resid 58 and name HA ) 3.5 1.8 1.8 volume=1448555.375 peak=1650 ppm1=1.895 ppm2=5.049 assign ( resid 13 and name HG12 ) ( resid 13 and name HG2# ) 2.6 0.9 1.3 volume=6626441.000 peak=1651 ppm1=1.412 ppm2=0.728 assign ( resid 31 and name HB3 ) ( resid 32 and name HD# ) 3.3 1.6 1.7 volume=1353662.750 peak=1652 ppm1=2.635 ppm2=7.180 assign ( resid 22 and name HA ) ( resid 22 and name HB2 ) 3.2 1.5 1.6 volume=2142270.375 peak=1653 ppm1=2.927 ppm2=1.763 assign ( resid 73 and name HA ) ( resid 73 and name H ) 3.5 1.8 1.8 volume=1291971.750 peak=1654 ppm1=4.798 ppm2=9.120 assign ( resid 52 and name HB ) ( resid 52 and name H ) 3.3 1.6 1.7 volume=1526966.375 peak=1655 ppm1=4.089 ppm2=8.055 assign ( resid 24 and name HA ) ( resid 24 and name HB2 ) 3.1 1.4 1.6 volume=147382.812 peak=1656 ppm1=4.027 ppm2=1.484 assign ( resid 88 and name HB3 ) ( resid 87 and name H ) 3.9 1.9 1.9 volume=319852.000 peak=1657 ppm1=2.242 ppm2=7.645 assign ( resid 12 and name HA ) ( resid 12 and name H ) 3.8 1.9 1.9 volume=671175.500 peak=1658 ppm1=4.182 ppm2=8.166 assign ( resid 63 and name HA ) ( resid 64 and name H ) 3.0 1.3 1.5 volume=2787223.375 peak=1659 ppm1=4.296 ppm2=8.391 assign ( resid 75 and name HA ) ( resid 75 and name H ) 3.4 1.7 1.7 volume=1498989.750 peak=1660 ppm1=3.738 ppm2=7.461 assign ( resid 57 and name HA ) ( resid 56 and name HG2# ) 3.8 1.9 1.9 volume=17228.750 peak=1661 ppm1=5.275 ppm2=0.893 assign ( resid 41 and name HA ) ( resid 42 and name H ) 2.9 1.2 1.5 volume=3766695.750 peak=1662 ppm1=5.091 ppm2=9.315 assign ( resid 57 and name HG1 ) ( resid 66 and name HD2 ) 3.7 1.9 1.9 volume=777761.875 peak=1663 ppm1=1.133 ppm2=3.101 assign ( resid 53 and name HA ) ( resid 54 and name H ) 3.0 1.3 1.5 volume=2515209.125 peak=1664 ppm1=5.175 ppm2=9.001 assign ( resid 19 and name HB3 ) ( resid 20 and name H ) 4.2 2.1 1.8 volume=356739.250 peak=1665 ppm1=2.849 ppm2=7.834 assign ( resid 91 and name HA ) ( resid 92 and name H ) 3.4 1.7 1.7 volume=1217590.125 peak=1666 ppm1=4.072 ppm2=7.833 assign ( resid 6 and name HA ) ( resid 6 and name HD1# ) 3.2 1.5 1.6 volume=1887990.000 peak=1667 ppm1=4.908 ppm2=0.839 assign ( resid 60 and name HB2 ) ( resid 60 and name HA ) 3.3 1.6 1.6 volume=1923827.375 peak=1668 ppm1=1.804 ppm2=4.661 assign ( resid 81 and name HA ) ( resid 81 and name HD1# ) 2.9 1.1 1.4 volume=3660990.000 peak=1669 ppm1=3.673 ppm2=0.767 assign ( resid 12 and name HB ) ( resid 13 and name H ) 3.9 1.9 1.9 volume=759267.375 peak=1670 ppm1=3.970 ppm2=8.535 assign ( resid 63 and name HA ) ( resid 63 and name HG1# ) 3.3 1.6 1.7 volume=1092884.500 peak=1671 ppm1=4.297 ppm2=0.417 assign ( resid 32 and name HA ) ( resid 35 and name HG1# ) 3.7 1.9 1.9 volume=29496.875 peak=1672 ppm1=5.026 ppm2=0.962 assign ( resid 93 and name HG3 ) ( resid 93 and name HA ) 3.7 1.9 1.9 volume=748311.000 peak=1673 ppm1=1.574 ppm2=4.020 assign ( resid 21 and name HA ) ( resid 21 and name HB ) 3.5 1.7 1.7 volume=1437041.000 peak=1674 ppm1=3.273 ppm2=1.805 assign ( resid 89 and name HA ) ( resid 65 and name HD2# ) 3.3 1.6 1.6 volume=1627465.750 peak=1675 ppm1=3.783 ppm2=0.767 assign ( resid 58 and name H ) ( resid 57 and name HA ) 4.3 2.1 1.7 volume=102196.375 peak=1676 ppm1=9.255 ppm2=5.275 assign ( resid 17 and name HG13 ) ( resid 17 and name HD1# ) 3.1 1.4 1.6 volume=2576059.250 peak=1677 ppm1=0.950 ppm2=0.667 assign ( resid 80 and name HB3 ) ( resid 81 and name HA ) 3.5 1.8 1.8 volume=849335.875 peak=1678 ppm1=1.951 ppm2=3.656 assign ( resid 51 and name HB# ) ( resid 51 and name H ) 3.3 1.5 1.6 volume=1684427.500 peak=1679 ppm1=1.231 ppm2=7.874 assign ( resid 31 and name HB3 ) ( resid 31 and name HB2 ) 3.2 1.5 1.6 volume=2373611.125 peak=1680 ppm1=2.638 ppm2=3.089 assign ( resid 38 and name HB# ) ( resid 35 and name HG1# ) 3.4 1.7 1.7 volume=1277931.000 peak=1681 ppm1=1.143 ppm2=0.906 assign ( resid 38 and name HB# ) ( resid 32 and name HD# ) 3.8 1.9 1.9 volume=658733.250 peak=1682 ppm1=1.139 ppm2=7.183 assign ( resid 20 and name HB2 ) ( resid 17 and name HG2# ) 3.6 1.8 1.8 volume=863604.375 peak=1683 ppm1=3.030 ppm2=0.753 assign ( resid 40 and name HA ) ( resid 58 and name HA ) 3.1 1.3 1.5 volume=1075930.750 peak=1684 ppm1=4.816 ppm2=5.053 assign ( resid 42 and name HA ) ( resid 43 and name H ) 2.9 1.2 1.5 volume=3069705.625 peak=1685 ppm1=5.122 ppm2=9.376 assign ( resid 16 and name HB# ) ( resid 18 and name H ) 4.3 2.2 1.7 volume=306681.625 peak=1686 ppm1=1.463 ppm2=8.338 assign ( resid 28 and name HA ) ( resid 28 and name H ) 3.2 1.5 1.6 volume=1743863.375 peak=1687 ppm1=4.192 ppm2=8.093 assign ( resid 11 and name HA ) ( resid 12 and name H ) 3.4 1.7 1.7 volume=1191336.000 peak=1688 ppm1=4.404 ppm2=8.177 assign ( resid 54 and name HA ) ( resid 55 and name H ) 2.8 1.1 1.4 volume=4942527.500 peak=1689 ppm1=5.070 ppm2=9.047 assign ( resid 20 and name HA ) ( resid 23 and name HB2 ) 3.4 1.6 1.7 volume=1395361.250 peak=1690 ppm1=4.110 ppm2=2.042 assign ( resid 80 and name HA ) ( resid 80 and name H ) 3.2 1.5 1.6 volume=2324236.500 peak=1691 ppm1=4.164 ppm2=8.105 assign ( resid 17 and name HB ) ( resid 17 and name H ) 3.3 1.6 1.7 volume=1227839.250 peak=1692 ppm1=1.811 ppm2=7.367 assign ( resid 75 and name HA ) ( resid 75 and name HD# ) 3.6 1.8 1.8 volume=1179907.250 peak=1693 ppm1=3.736 ppm2=6.843 assign ( resid 59 and name HB2 ) ( resid 59 and name HA ) 3.3 1.5 1.6 volume=741835.438 peak=1694 ppm1=2.230 ppm2=4.718 assign ( resid 93 and name HA ) ( resid 93 and name HB2 ) 2.9 1.2 1.4 volume=3512113.500 peak=1695 ppm1=4.023 ppm2=1.980 assign ( resid 79 and name HA ) ( resid 82 and name HB2 ) 3.1 1.4 1.6 volume=2246145.500 peak=1696 ppm1=4.331 ppm2=2.538 assign ( resid 11 and name HB3 ) ( resid 12 and name H ) 3.8 1.9 1.9 volume=409441.750 peak=1697 ppm1=1.677 ppm2=8.169 assign ( resid 85 and name HB3 ) ( resid 65 and name HD2# ) 3.4 1.7 1.7 volume=1248899.000 peak=1698 ppm1=1.265 ppm2=0.800 assign ( resid 94 and name HB ) ( resid 90 and name HB3 ) 3.6 1.8 1.8 volume=1113639.500 peak=1699 ppm1=4.321 ppm2=1.823 assign ( resid 30 and name HA ) ( resid 30 and name HB2 ) 2.8 1.1 1.4 volume=4159942.750 peak=1700 ppm1=4.070 ppm2=1.674 assign ( resid 54 and name HB ) ( resid 54 and name HA ) 3.2 1.5 1.6 volume=2285146.750 peak=1701 ppm1=1.562 ppm2=5.059 assign ( resid 32 and name HB2 ) ( resid 32 and name HA ) 3.1 1.4 1.6 volume=1824572.250 peak=1702 ppm1=3.271 ppm2=5.025 assign ( resid 43 and name HB3 ) ( resid 43 and name H ) 3.9 1.9 1.9 volume=586636.875 peak=1703 ppm1=1.746 ppm2=9.391 assign ( resid 88 and name HB3 ) ( resid 88 and name H ) 3.3 1.6 1.7 volume=1845011.375 peak=1704 ppm1=2.242 ppm2=7.791 assign ( resid 43 and name HA ) ( resid 44 and name H ) 2.9 1.1 1.4 volume=3711807.375 peak=1705 ppm1=5.345 ppm2=8.498 assign ( resid 3 and name HA ) ( resid 4 and name HD# ) 3.6 1.8 1.8 volume=975764.625 peak=1706 ppm1=4.536 ppm2=7.063 assign ( resid 53 and name HA ) ( resid 70 and name HA ) 3.2 1.5 1.6 volume=1513716.125 peak=1707 ppm1=5.176 ppm2=5.462 assign ( resid 59 and name HB3 ) ( resid 59 and name HB2 ) 2.2 0.5 1.1 volume=6928275.688 peak=1708 ppm1=2.088 ppm2=2.235 assign ( resid 74 and name HB2 ) ( resid 74 and name HD2# ) 3.1 1.4 1.5 volume=2479737.250 peak=1709 ppm1=1.202 ppm2=0.728 assign ( resid 83 and name HB2 ) ( resid 83 and name H ) 3.0 1.3 1.5 volume=2588004.875 peak=1710 ppm1=3.017 ppm2=7.619 assign ( resid 4 and name HA ) ( resid 40 and name H ) 3.5 1.8 1.8 volume=899905.000 peak=1711 ppm1=4.935 ppm2=8.393 assign ( resid 32 and name HB2 ) ( resid 33 and name HA ) 3.3 1.6 1.7 volume=657190.875 peak=1712 ppm1=3.268 ppm2=4.527 assign ( resid 57 and name HB ) ( resid 57 and name H ) 3.4 1.7 1.7 volume=1596272.375 peak=1713 ppm1=3.978 ppm2=8.863 assign ( resid 68 and name HA ) ( resid 68 and name H ) 3.6 1.8 1.8 volume=1222435.625 peak=1714 ppm1=5.584 ppm2=8.558 assign ( resid 17 and name HB ) ( resid 14 and name H ) 3.5 1.8 1.8 volume=778663.000 peak=1715 ppm1=1.816 ppm2=7.005 assign ( resid 41 and name HA ) ( resid 5 and name HB3 ) 3.8 1.9 1.9 volume=661395.000 peak=1716 ppm1=5.090 ppm2=1.939 assign ( resid 32 and name HB2 ) ( resid 35 and name HB ) 3.6 1.8 1.8 volume=229207.250 peak=1717 ppm1=3.262 ppm2=2.234 assign ( resid 58 and name HA ) ( resid 40 and name HA ) 2.4 0.6 1.2 volume=2000000.000 peak=1718 ppm1=5.045 ppm2=4.791 assign ( resid 96 and name HB ) ( resid 96 and name HA ) 3.1 1.3 1.5 volume=1889251.875 peak=1719 ppm1=1.834 ppm2=4.048 assign ( resid 2 and name HB ) ( resid 38 and name HB# ) 4.0 2.0 2.0 volume=601510.500 peak=1720 ppm1=1.520 ppm2=1.158 assign ( resid 42 and name HA ) ( resid 42 and name HB ) 3.8 1.9 1.9 volume=437789.250 peak=1721 ppm1=5.123 ppm2=2.236 assign ( resid 26 and name HA2 ) ( resid 26 and name H ) 3.2 1.5 1.6 volume=1612640.000 peak=1722 ppm1=3.946 ppm2=7.679 assign ( resid 38 and name HB# ) ( resid 38 and name H ) 2.9 1.2 1.5 volume=3293899.375 peak=1723 ppm1=1.142 ppm2=8.129 assign ( resid 65 and name HB3 ) ( resid 65 and name HA ) 3.6 1.8 1.8 volume=1211727.688 peak=1724 ppm1=1.800 ppm2=4.584
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