NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
|
|
523214 |
2lbo   |
16233 | cing | 1-original | 1 | unknown | distance | NOE | ambi |
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS DIST +++++++++++++++++++++++++++++++++++
for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square
SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000
SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000
========== spectrum 1 restraint 23 ==========
set-i-atoms
6 GLU HG1
set-j-atoms
6 GLU HB1
R= 2.949 NOE= 2.08 (- 0.54/+ 0.54) Delta= -0.323 E(NOE)= 5.213
========== spectrum 1 restraint 468 ==========
set-i-atoms
82 PRO HB2
set-j-atoms
82 PRO HA
R= 2.767 NOE= 1.97 (- 0.49/+ 0.49) Delta= -0.310 E(NOE)= 4.800
========== spectrum 1 restraint 489 ==========
set-i-atoms
26 SER HB2
set-j-atoms
26 SER HA
R= 2.932 NOE= 1.89 (- 0.45/+ 0.45) Delta= -0.600 E(NOE)= 18.008
========== spectrum 1 restraint 623 ==========
set-i-atoms
7 ALA HA
set-j-atoms
10 ARG HB1
R= 3.517 NOE= 2.46 (- 0.75/+ 0.75) Delta= -0.306 E(NOE)= 4.689
========== spectrum 1 restraint 761 ==========
set-i-atoms
10 ARG HB1
set-j-atoms
10 ARG HD2
R= 3.526 NOE= 2.43 (- 0.74/+ 0.74) Delta= -0.356 E(NOE)= 6.336
========== spectrum 1 restraint 1033 ==========
set-i-atoms
17 LYS HD2
set-j-atoms
52 ILE HD12
set-i-atoms
17 LYS HD2
set-j-atoms
52 ILE HD11
set-i-atoms
17 LYS HD2
set-j-atoms
52 ILE HD13
set-i-atoms
17 LYS HD1
set-j-atoms
52 ILE HD12
set-i-atoms
17 LYS HD1
set-j-atoms
52 ILE HD11
set-i-atoms
17 LYS HD1
set-j-atoms
52 ILE HD13
R= 4.677 NOE= 3.12 (- 1.21/+ 1.21) Delta= -0.349 E(NOE)= 6.091
========== spectrum 1 restraint 1052 ==========
set-i-atoms
72 MET HG2
set-j-atoms
72 MET HA
R= 3.507 NOE= 2.38 (- 0.71/+ 0.71) Delta= -0.424 E(NOE)= 8.968
========== spectrum 1 restraint 1258 ==========
set-i-atoms
11 LYS HN
set-j-atoms
10 ARG HD2
R= 5.924 NOE= 3.79 (- 1.79/+ 1.79) Delta= -0.344 E(NOE)= 5.919
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS AMBI +++++++++++++++++++++++++++++++++++
for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square
SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000
SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000
========== spectrum 1 restraint 2090 ==========
set-i-atoms
4 LEU HD12
set-j-atoms
97 ILE HB
set-i-atoms
4 LEU HD11
set-j-atoms
97 ILE HB
set-i-atoms
4 LEU HD13
set-j-atoms
97 ILE HB
set-i-atoms
4 LEU HD12
set-j-atoms
101 LYS HB2
set-i-atoms
4 LEU HD11
set-j-atoms
101 LYS HB2
set-i-atoms
4 LEU HD13
set-j-atoms
101 LYS HB2
R= 3.500 NOE= 2.43 (- 0.74/+ 0.74) Delta= -0.337 E(NOE)= 5.690
========== spectrum 1 restraint 2458 ==========
set-i-atoms
38 LYS HN
set-j-atoms
38 LYS HD2
set-i-atoms
38 LYS HN
set-j-atoms
38 LYS HD1
set-i-atoms
38 LYS HN
set-j-atoms
46 LYS HD2
R= 4.309 NOE= 2.83 (- 1.00/+ 1.00) Delta= -0.469 E(NOE)= 10.997
========== spectrum 1 restraint 2629 ==========
set-i-atoms
48 TRP HE1
set-j-atoms
4 LEU HD22
set-i-atoms
48 TRP HE1
set-j-atoms
4 LEU HD21
set-i-atoms
48 TRP HE1
set-j-atoms
4 LEU HD23
set-i-atoms
48 TRP HE1
set-j-atoms
8 LEU HD22
set-i-atoms
48 TRP HE1
set-j-atoms
8 LEU HD21
set-i-atoms
48 TRP HE1
set-j-atoms
8 LEU HD23
R= 5.105 NOE= 3.37 (- 1.42/+ 1.42) Delta= -0.308 E(NOE)= 4.729
NOEPRI: RMS diff. = 0.051, #(violat.> 0.3)= 11 of 2708 NOEs
NOEPRI: RMS diff. class DIST = 0.051, #(viol.> 0.3)= 8 of 1995 NOEs
NOEPRI: RMS diff. class AMBI = 0.051, #(viol.> 0.3)= 3 of 713 NOEs
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS DIST +++++++++++++++++++++++++++++++++++
for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square
SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000
SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000
========== spectrum 1 restraint 552 ==========
set-i-atoms
5 GLN HA
set-j-atoms
5 GLN HG2
R= 3.789 NOE= 2.61 (- 0.85/+ 0.85) Delta= -0.331 E(NOE)= 5.493
========== spectrum 1 restraint 618 ==========
set-i-atoms
108 LYS HD1
set-j-atoms
110 GLU HA
set-i-atoms
108 LYS HD2
set-j-atoms
110 GLU HA
R= 2.487 NOE= 1.78 (- 0.40/+ 0.40) Delta= -0.312 E(NOE)= 4.854
========== spectrum 1 restraint 620 ==========
set-i-atoms
44 GLN HB2
set-j-atoms
44 GLN HA
R= 2.969 NOE= 1.92 (- 0.46/+ 0.46) Delta= -0.588 E(NOE)= 17.278
========== spectrum 1 restraint 1052 ==========
set-i-atoms
72 MET HG1
set-j-atoms
72 MET HA
R= 3.581 NOE= 2.38 (- 0.71/+ 0.71) Delta= -0.498 E(NOE)= 12.422
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS AMBI +++++++++++++++++++++++++++++++++++
for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square
SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000
SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000
========== spectrum 1 restraint 2090 ==========
set-i-atoms
4 LEU HD12
set-j-atoms
97 ILE HB
set-i-atoms
4 LEU HD11
set-j-atoms
97 ILE HB
set-i-atoms
4 LEU HD13
set-j-atoms
97 ILE HB
set-i-atoms
4 LEU HD12
set-j-atoms
101 LYS HB2
set-i-atoms
4 LEU HD11
set-j-atoms
101 LYS HB2
set-i-atoms
4 LEU HD13
set-j-atoms
101 LYS HB2
R= 3.469 NOE= 2.43 (- 0.74/+ 0.74) Delta= -0.306 E(NOE)= 4.682
========== spectrum 1 restraint 2258 ==========
set-i-atoms
100 ASP HB2
set-j-atoms
104 TYR HD1
set-i-atoms
100 ASP HB2
set-j-atoms
104 TYR HD2
set-i-atoms
98 ASP HB2
set-j-atoms
97 ILE HN
set-i-atoms
98 ASP HB1
set-j-atoms
97 ILE HN
R= 3.755 NOE= 2.60 (- 0.85/+ 0.85) Delta= -0.302 E(NOE)= 4.567
NOEPRI: RMS diff. = 0.050, #(violat.> 0.3)= 6 of 2708 NOEs
NOEPRI: RMS diff. class DIST = 0.050, #(viol.> 0.3)= 4 of 1995 NOEs
NOEPRI: RMS diff. class AMBI = 0.051, #(viol.> 0.3)= 2 of 713 NOEs
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS DIST +++++++++++++++++++++++++++++++++++
for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square
SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000
SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000
========== spectrum 1 restraint 23 ==========
set-i-atoms
6 GLU HG1
set-j-atoms
6 GLU HB1
R= 2.957 NOE= 2.08 (- 0.54/+ 0.54) Delta= -0.331 E(NOE)= 5.467
========== spectrum 1 restraint 468 ==========
set-i-atoms
82 PRO HB2
set-j-atoms
82 PRO HA
R= 2.771 NOE= 1.97 (- 0.49/+ 0.49) Delta= -0.314 E(NOE)= 4.935
========== spectrum 1 restraint 1033 ==========
set-i-atoms
17 LYS HD2
set-j-atoms
52 ILE HD12
set-i-atoms
17 LYS HD2
set-j-atoms
52 ILE HD11
set-i-atoms
17 LYS HD2
set-j-atoms
52 ILE HD13
set-i-atoms
17 LYS HD1
set-j-atoms
52 ILE HD12
set-i-atoms
17 LYS HD1
set-j-atoms
52 ILE HD11
set-i-atoms
17 LYS HD1
set-j-atoms
52 ILE HD13
R= 4.648 NOE= 3.12 (- 1.21/+ 1.21) Delta= -0.320 E(NOE)= 5.121
========== spectrum 1 restraint 1397 ==========
set-i-atoms
100 ASP HN
set-j-atoms
100 ASP HB1
R= 3.380 NOE= 2.35 (- 0.69/+ 0.69) Delta= -0.338 E(NOE)= 5.715
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS AMBI +++++++++++++++++++++++++++++++++++
for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square
SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000
SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000
========== spectrum 1 restraint 2090 ==========
set-i-atoms
4 LEU HD12
set-j-atoms
97 ILE HB
set-i-atoms
4 LEU HD11
set-j-atoms
97 ILE HB
set-i-atoms
4 LEU HD13
set-j-atoms
97 ILE HB
set-i-atoms
4 LEU HD12
set-j-atoms
101 LYS HB2
set-i-atoms
4 LEU HD11
set-j-atoms
101 LYS HB2
set-i-atoms
4 LEU HD13
set-j-atoms
101 LYS HB2
R= 3.590 NOE= 2.43 (- 0.74/+ 0.74) Delta= -0.427 E(NOE)= 9.123
========== spectrum 1 restraint 2598 ==========
set-i-atoms
99 SER HN
set-j-atoms
101 LYS HD2
set-i-atoms
102 SER HN
set-j-atoms
101 LYS HG1
set-i-atoms
102 SER HN
set-j-atoms
101 LYS HD2
R= 4.456 NOE= 2.97 (- 1.10/+ 1.10) Delta= -0.380 E(NOE)= 7.220
NOEPRI: RMS diff. = 0.047, #(violat.> 0.3)= 6 of 2708 NOEs
NOEPRI: RMS diff. class DIST = 0.045, #(viol.> 0.3)= 4 of 1995 NOEs
NOEPRI: RMS diff. class AMBI = 0.050, #(viol.> 0.3)= 2 of 713 NOEs
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS DIST +++++++++++++++++++++++++++++++++++
for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square
SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000
SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000
========== spectrum 1 restraint 23 ==========
set-i-atoms
6 GLU HG1
set-j-atoms
6 GLU HB1
R= 2.955 NOE= 2.08 (- 0.54/+ 0.54) Delta= -0.329 E(NOE)= 5.426
========== spectrum 1 restraint 250 ==========
set-i-atoms
89 ARG HG2
set-j-atoms
89 ARG HA
R= 4.119 NOE= 2.80 (- 0.98/+ 0.98) Delta= -0.332 E(NOE)= 5.511
========== spectrum 1 restraint 677 ==========
set-i-atoms
89 ARG HA
set-j-atoms
89 ARG HD2
R= 3.786 NOE= 2.18 (- 0.59/+ 0.59) Delta= -1.009 E(NOE)= 50.879
========== spectrum 1 restraint 1033 ==========
set-i-atoms
17 LYS HD2
set-j-atoms
52 ILE HD12
set-i-atoms
17 LYS HD2
set-j-atoms
52 ILE HD11
set-i-atoms
17 LYS HD2
set-j-atoms
52 ILE HD13
set-i-atoms
17 LYS HD1
set-j-atoms
52 ILE HD12
set-i-atoms
17 LYS HD1
set-j-atoms
52 ILE HD11
set-i-atoms
17 LYS HD1
set-j-atoms
52 ILE HD13
R= 4.682 NOE= 3.12 (- 1.21/+ 1.21) Delta= -0.354 E(NOE)= 6.262
========== spectrum 1 restraint 1052 ==========
set-i-atoms
72 MET HG1
set-j-atoms
72 MET HA
R= 3.530 NOE= 2.38 (- 0.71/+ 0.71) Delta= -0.447 E(NOE)= 10.007
========== spectrum 1 restraint 1727 ==========
set-i-atoms
39 GLY HN
set-j-atoms
38 LYS HB2
R= 4.016 NOE= 2.75 (- 0.95/+ 0.95) Delta= -0.314 E(NOE)= 4.926
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS AMBI +++++++++++++++++++++++++++++++++++
for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square
SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000
SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000
========== spectrum 1 restraint 2001 ==========
set-i-atoms
50 CYS HB2
set-j-atoms
32 ILE HG22
set-i-atoms
50 CYS HB2
set-j-atoms
32 ILE HG21
set-i-atoms
50 CYS HB2
set-j-atoms
32 ILE HG23
set-i-atoms
50 CYS HB2
set-j-atoms
93 LEU HD12
set-i-atoms
50 CYS HB2
set-j-atoms
93 LEU HD11
set-i-atoms
50 CYS HB2
set-j-atoms
93 LEU HD13
set-i-atoms
50 CYS HB2
set-j-atoms
93 LEU HD22
set-i-atoms
50 CYS HB2
set-j-atoms
93 LEU HD21
set-i-atoms
50 CYS HB2
set-j-atoms
93 LEU HD23
R= 4.356 NOE= 2.95 (- 1.09/+ 1.09) Delta= -0.320 E(NOE)= 5.123
========== spectrum 1 restraint 2090 ==========
set-i-atoms
4 LEU HD12
set-j-atoms
97 ILE HB
set-i-atoms
4 LEU HD11
set-j-atoms
97 ILE HB
set-i-atoms
4 LEU HD13
set-j-atoms
97 ILE HB
set-i-atoms
4 LEU HD12
set-j-atoms
101 LYS HB2
set-i-atoms
4 LEU HD11
set-j-atoms
101 LYS HB2
set-i-atoms
4 LEU HD13
set-j-atoms
101 LYS HB2
R= 3.581 NOE= 2.43 (- 0.74/+ 0.74) Delta= -0.418 E(NOE)= 8.741
========== spectrum 1 restraint 2095 ==========
set-i-atoms
96 VAL HG12
set-j-atoms
11 LYS HA
set-i-atoms
96 VAL HG11
set-j-atoms
11 LYS HA
set-i-atoms
96 VAL HG13
set-j-atoms
11 LYS HA
set-i-atoms
96 VAL HG12
set-j-atoms
99 SER HB1
set-i-atoms
96 VAL HG11
set-j-atoms
99 SER HB1
set-i-atoms
96 VAL HG13
set-j-atoms
99 SER HB1
R= 3.803 NOE= 2.62 (- 0.85/+ 0.85) Delta= -0.332 E(NOE)= 5.495
========== spectrum 1 restraint 2458 ==========
set-i-atoms
38 LYS HN
set-j-atoms
38 LYS HD2
set-i-atoms
38 LYS HN
set-j-atoms
38 LYS HD1
set-i-atoms
38 LYS HN
set-j-atoms
46 LYS HD2
R= 4.180 NOE= 2.83 (- 1.00/+ 1.00) Delta= -0.340 E(NOE)= 5.782
NOEPRI: RMS diff. = 0.055, #(violat.> 0.3)= 10 of 2708 NOEs
NOEPRI: RMS diff. class DIST = 0.054, #(viol.> 0.3)= 6 of 1995 NOEs
NOEPRI: RMS diff. class AMBI = 0.057, #(viol.> 0.3)= 4 of 713 NOEs
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS DIST +++++++++++++++++++++++++++++++++++
for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square
SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000
SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000
========== spectrum 1 restraint 411 ==========
set-i-atoms
32 ILE HD12
set-j-atoms
52 ILE HG12
set-i-atoms
32 ILE HD11
set-j-atoms
52 ILE HG12
set-i-atoms
32 ILE HD13
set-j-atoms
52 ILE HG12
R= 3.387 NOE= 2.34 (- 0.68/+ 0.68) Delta= -0.364 E(NOE)= 6.628
========== spectrum 1 restraint 652 ==========
set-i-atoms
47 GLU HG1
set-j-atoms
47 GLU HA
R= 3.072 NOE= 2.17 (- 0.59/+ 0.59) Delta= -0.319 E(NOE)= 5.074
========== spectrum 1 restraint 1003 ==========
set-i-atoms
27 TYR HD1
set-j-atoms
19 SER HA
set-i-atoms
27 TYR HD2
set-j-atoms
19 SER HA
R= 4.533 NOE= 3.05 (- 1.16/+ 1.16) Delta= -0.318 E(NOE)= 5.054
========== spectrum 1 restraint 1033 ==========
set-i-atoms
17 LYS HD2
set-j-atoms
52 ILE HD12
set-i-atoms
17 LYS HD2
set-j-atoms
52 ILE HD11
set-i-atoms
17 LYS HD2
set-j-atoms
52 ILE HD13
set-i-atoms
17 LYS HD1
set-j-atoms
52 ILE HD12
set-i-atoms
17 LYS HD1
set-j-atoms
52 ILE HD11
set-i-atoms
17 LYS HD1
set-j-atoms
52 ILE HD13
R= 4.675 NOE= 3.12 (- 1.21/+ 1.21) Delta= -0.347 E(NOE)= 6.017
========== spectrum 1 restraint 1052 ==========
set-i-atoms
72 MET HG1
set-j-atoms
72 MET HA
R= 3.546 NOE= 2.38 (- 0.71/+ 0.71) Delta= -0.463 E(NOE)= 10.698
========== spectrum 1 restraint 1397 ==========
set-i-atoms
100 ASP HN
set-j-atoms
100 ASP HB1
R= 3.387 NOE= 2.35 (- 0.69/+ 0.69) Delta= -0.345 E(NOE)= 5.957
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS AMBI +++++++++++++++++++++++++++++++++++
for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square
SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000
SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000
========== spectrum 1 restraint 2029 ==========
set-i-atoms
55 GLU HB2
set-j-atoms
54 LYS HB2
set-i-atoms
55 GLU HB2
set-j-atoms
86 HIS HB1
R= 4.138 NOE= 2.82 (- 1.00/+ 1.00) Delta= -0.319 E(NOE)= 5.097
NOEPRI: RMS diff. = 0.049, #(violat.> 0.3)= 7 of 2708 NOEs
NOEPRI: RMS diff. class DIST = 0.049, #(viol.> 0.3)= 6 of 1995 NOEs
NOEPRI: RMS diff. class AMBI = 0.051, #(viol.> 0.3)= 1 of 713 NOEs
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS DIST +++++++++++++++++++++++++++++++++++
for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square
SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000
SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000
========== spectrum 1 restraint 851 ==========
set-i-atoms
52 ILE HB
set-j-atoms
85 SER HB2
R= 5.161 NOE= 3.41 (- 1.45/+ 1.45) Delta= -0.305 E(NOE)= 4.646
NOEPRI: RMS diff. = 0.046, #(violat.> 0.3)= 1 of 2708 NOEs
NOEPRI: RMS diff. class DIST = 0.046, #(viol.> 0.3)= 1 of 1995 NOEs
NOEPRI: RMS diff. class AMBI = 0.048, #(viol.> 0.3)= 0 of 713 NOEs
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS DIST +++++++++++++++++++++++++++++++++++
for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square
SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000
SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000
========== spectrum 1 restraint 489 ==========
set-i-atoms
26 SER HB2
set-j-atoms
26 SER HA
R= 2.953 NOE= 1.89 (- 0.45/+ 0.45) Delta= -0.621 E(NOE)= 19.258
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS AMBI +++++++++++++++++++++++++++++++++++
for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square
SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000
SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000
========== spectrum 1 restraint 2090 ==========
set-i-atoms
4 LEU HD12
set-j-atoms
97 ILE HB
set-i-atoms
4 LEU HD11
set-j-atoms
97 ILE HB
set-i-atoms
4 LEU HD13
set-j-atoms
97 ILE HB
set-i-atoms
4 LEU HD12
set-j-atoms
101 LYS HB2
set-i-atoms
4 LEU HD11
set-j-atoms
101 LYS HB2
set-i-atoms
4 LEU HD13
set-j-atoms
101 LYS HB2
R= 3.467 NOE= 2.43 (- 0.74/+ 0.74) Delta= -0.304 E(NOE)= 4.613
NOEPRI: RMS diff. = 0.047, #(violat.> 0.3)= 2 of 2708 NOEs
NOEPRI: RMS diff. class DIST = 0.047, #(viol.> 0.3)= 1 of 1995 NOEs
NOEPRI: RMS diff. class AMBI = 0.049, #(viol.> 0.3)= 1 of 713 NOEs
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS DIST +++++++++++++++++++++++++++++++++++
for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square
SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000
SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000
========== spectrum 1 restraint 270 ==========
set-i-atoms
17 LYS HG2
set-j-atoms
17 LYS HE1
set-i-atoms
17 LYS HG2
set-j-atoms
17 LYS HE2
R= 3.202 NOE= 2.23 (- 0.62/+ 0.62) Delta= -0.357 E(NOE)= 6.375
========== spectrum 1 restraint 802 ==========
set-i-atoms
11 LYS HA
set-j-atoms
11 LYS HE1
R= 3.844 NOE= 2.66 (- 0.88/+ 0.88) Delta= -0.301 E(NOE)= 4.529
========== spectrum 1 restraint 851 ==========
set-i-atoms
52 ILE HB
set-j-atoms
85 SER HB2
R= 5.183 NOE= 3.41 (- 1.45/+ 1.45) Delta= -0.327 E(NOE)= 5.347
========== spectrum 1 restraint 864 ==========
set-i-atoms
86 HIS HB2
set-j-atoms
27 TYR HE1
set-i-atoms
86 HIS HB2
set-j-atoms
27 TYR HE2
R= 5.419 NOE= 3.54 (- 1.57/+ 1.57) Delta= -0.309 E(NOE)= 4.777
========== spectrum 1 restraint 1397 ==========
set-i-atoms
100 ASP HN
set-j-atoms
100 ASP HB1
R= 3.376 NOE= 2.35 (- 0.69/+ 0.69) Delta= -0.334 E(NOE)= 5.577
========== spectrum 1 restraint 1413 ==========
set-i-atoms
28 CYS HN
set-j-atoms
28 CYS HB1
R= 3.463 NOE= 2.42 (- 0.73/+ 0.73) Delta= -0.308 E(NOE)= 4.737
========== spectrum 1 restraint 1517 ==========
set-i-atoms
93 LEU HN
set-j-atoms
92 GLU HB2
R= 3.741 NOE= 2.54 (- 0.80/+ 0.80) Delta= -0.401 E(NOE)= 8.044
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS AMBI +++++++++++++++++++++++++++++++++++
for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square
SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000
SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000
========== spectrum 1 restraint 2090 ==========
set-i-atoms
4 LEU HD12
set-j-atoms
97 ILE HB
set-i-atoms
4 LEU HD11
set-j-atoms
97 ILE HB
set-i-atoms
4 LEU HD13
set-j-atoms
97 ILE HB
set-i-atoms
4 LEU HD12
set-j-atoms
101 LYS HB2
set-i-atoms
4 LEU HD11
set-j-atoms
101 LYS HB2
set-i-atoms
4 LEU HD13
set-j-atoms
101 LYS HB2
R= 3.477 NOE= 2.43 (- 0.74/+ 0.74) Delta= -0.314 E(NOE)= 4.928
========== spectrum 1 restraint 2095 ==========
set-i-atoms
96 VAL HG12
set-j-atoms
11 LYS HA
set-i-atoms
96 VAL HG11
set-j-atoms
11 LYS HA
set-i-atoms
96 VAL HG13
set-j-atoms
11 LYS HA
set-i-atoms
96 VAL HG12
set-j-atoms
99 SER HB1
set-i-atoms
96 VAL HG11
set-j-atoms
99 SER HB1
set-i-atoms
96 VAL HG13
set-j-atoms
99 SER HB1
R= 3.842 NOE= 2.62 (- 0.85/+ 0.85) Delta= -0.371 E(NOE)= 6.865
========== spectrum 1 restraint 2629 ==========
set-i-atoms
48 TRP HE1
set-j-atoms
4 LEU HD22
set-i-atoms
48 TRP HE1
set-j-atoms
4 LEU HD21
set-i-atoms
48 TRP HE1
set-j-atoms
4 LEU HD23
set-i-atoms
48 TRP HE1
set-j-atoms
8 LEU HD22
set-i-atoms
48 TRP HE1
set-j-atoms
8 LEU HD21
set-i-atoms
48 TRP HE1
set-j-atoms
8 LEU HD23
R= 5.117 NOE= 3.37 (- 1.42/+ 1.42) Delta= -0.320 E(NOE)= 5.116
NOEPRI: RMS diff. = 0.051, #(violat.> 0.3)= 10 of 2708 NOEs
NOEPRI: RMS diff. class DIST = 0.051, #(viol.> 0.3)= 7 of 1995 NOEs
NOEPRI: RMS diff. class AMBI = 0.051, #(viol.> 0.3)= 3 of 713 NOEs
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS DIST +++++++++++++++++++++++++++++++++++
for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square
SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000
SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000
========== spectrum 1 restraint 183 ==========
set-i-atoms
76 ARG HG1
set-j-atoms
61 SER HA
R= 4.095 NOE= 2.79 (- 0.98/+ 0.98) Delta= -0.323 E(NOE)= 5.230
========== spectrum 1 restraint 489 ==========
set-i-atoms
26 SER HB2
set-j-atoms
26 SER HA
R= 2.960 NOE= 1.89 (- 0.45/+ 0.45) Delta= -0.628 E(NOE)= 19.736
========== spectrum 1 restraint 1033 ==========
set-i-atoms
17 LYS HD1
set-j-atoms
52 ILE HD12
set-i-atoms
17 LYS HD1
set-j-atoms
52 ILE HD11
set-i-atoms
17 LYS HD1
set-j-atoms
52 ILE HD13
set-i-atoms
17 LYS HD2
set-j-atoms
52 ILE HD12
set-i-atoms
17 LYS HD2
set-j-atoms
52 ILE HD11
set-i-atoms
17 LYS HD2
set-j-atoms
52 ILE HD13
R= 4.657 NOE= 3.12 (- 1.21/+ 1.21) Delta= -0.329 E(NOE)= 5.402
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS AMBI +++++++++++++++++++++++++++++++++++
for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square
SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000
SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000
========== spectrum 1 restraint 2090 ==========
set-i-atoms
4 LEU HD12
set-j-atoms
97 ILE HB
set-i-atoms
4 LEU HD11
set-j-atoms
97 ILE HB
set-i-atoms
4 LEU HD13
set-j-atoms
97 ILE HB
set-i-atoms
4 LEU HD12
set-j-atoms
101 LYS HB2
set-i-atoms
4 LEU HD11
set-j-atoms
101 LYS HB2
set-i-atoms
4 LEU HD13
set-j-atoms
101 LYS HB2
R= 3.523 NOE= 2.43 (- 0.74/+ 0.74) Delta= -0.360 E(NOE)= 6.478
========== spectrum 1 restraint 2563 ==========
set-i-atoms
47 GLU HN
set-j-atoms
36 TYR HE1
set-i-atoms
47 GLU HN
set-j-atoms
36 TYR HE2
set-i-atoms
49 ARG HE
set-j-atoms
47 GLU HN
R= 4.297 NOE= 2.92 (- 1.07/+ 1.07) Delta= -0.310 E(NOE)= 4.811
NOEPRI: RMS diff. = 0.048, #(violat.> 0.3)= 5 of 2708 NOEs
NOEPRI: RMS diff. class DIST = 0.046, #(viol.> 0.3)= 3 of 1995 NOEs
NOEPRI: RMS diff. class AMBI = 0.052, #(viol.> 0.3)= 2 of 713 NOEs
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS DIST +++++++++++++++++++++++++++++++++++
for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square
SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000
SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000
========== spectrum 1 restraint 1 ==========
set-i-atoms
27 TYR HB2
set-j-atoms
20 CYS HA
R= 3.558 NOE= 2.43 (- 0.74/+ 0.74) Delta= -0.388 E(NOE)= 7.542
========== spectrum 1 restraint 270 ==========
set-i-atoms
17 LYS HG2
set-j-atoms
17 LYS HE1
set-i-atoms
17 LYS HG2
set-j-atoms
17 LYS HE2
R= 3.260 NOE= 2.23 (- 0.62/+ 0.62) Delta= -0.415 E(NOE)= 8.621
========== spectrum 1 restraint 468 ==========
set-i-atoms
82 PRO HB2
set-j-atoms
82 PRO HA
R= 2.766 NOE= 1.97 (- 0.49/+ 0.49) Delta= -0.309 E(NOE)= 4.771
========== spectrum 1 restraint 1003 ==========
set-i-atoms
27 TYR HD1
set-j-atoms
19 SER HA
set-i-atoms
27 TYR HD2
set-j-atoms
19 SER HA
R= 4.575 NOE= 3.05 (- 1.16/+ 1.16) Delta= -0.360 E(NOE)= 6.471
========== spectrum 1 restraint 1397 ==========
set-i-atoms
100 ASP HN
set-j-atoms
100 ASP HB1
R= 3.454 NOE= 2.35 (- 0.69/+ 0.69) Delta= -0.412 E(NOE)= 8.490
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS AMBI +++++++++++++++++++++++++++++++++++
for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square
SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000
SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000
========== spectrum 1 restraint 2090 ==========
set-i-atoms
4 LEU HD12
set-j-atoms
97 ILE HB
set-i-atoms
4 LEU HD11
set-j-atoms
97 ILE HB
set-i-atoms
4 LEU HD13
set-j-atoms
97 ILE HB
set-i-atoms
4 LEU HD12
set-j-atoms
101 LYS HB2
set-i-atoms
4 LEU HD11
set-j-atoms
101 LYS HB2
set-i-atoms
4 LEU HD13
set-j-atoms
101 LYS HB2
R= 3.493 NOE= 2.43 (- 0.74/+ 0.74) Delta= -0.330 E(NOE)= 5.439
========== spectrum 1 restraint 2095 ==========
set-i-atoms
96 VAL HG12
set-j-atoms
11 LYS HA
set-i-atoms
96 VAL HG11
set-j-atoms
11 LYS HA
set-i-atoms
96 VAL HG13
set-j-atoms
11 LYS HA
set-i-atoms
96 VAL HG12
set-j-atoms
99 SER HB2
set-i-atoms
96 VAL HG11
set-j-atoms
99 SER HB2
set-i-atoms
96 VAL HG13
set-j-atoms
99 SER HB2
R= 3.775 NOE= 2.62 (- 0.85/+ 0.85) Delta= -0.304 E(NOE)= 4.631
========== spectrum 1 restraint 2353 ==========
set-i-atoms
20 CYS HB2
set-j-atoms
17 LYS HG1
set-i-atoms
27 TYR HB2
set-j-atoms
17 LYS HG1
R= 4.996 NOE= 3.28 (- 1.35/+ 1.35) Delta= -0.364 E(NOE)= 6.616
========== spectrum 1 restraint 2563 ==========
set-i-atoms
47 GLU HN
set-j-atoms
36 TYR HE1
set-i-atoms
47 GLU HN
set-j-atoms
36 TYR HE2
set-i-atoms
49 ARG HE
set-j-atoms
47 GLU HN
R= 4.306 NOE= 2.92 (- 1.07/+ 1.07) Delta= -0.319 E(NOE)= 5.076
NOEPRI: RMS diff. = 0.049, #(violat.> 0.3)= 9 of 2708 NOEs
NOEPRI: RMS diff. class DIST = 0.048, #(viol.> 0.3)= 5 of 1995 NOEs
NOEPRI: RMS diff. class AMBI = 0.050, #(viol.> 0.3)= 4 of 713 NOEs
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS DIST +++++++++++++++++++++++++++++++++++
for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square
SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000
SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000
========== spectrum 1 restraint 23 ==========
set-i-atoms
6 GLU HG1
set-j-atoms
6 GLU HB1
R= 2.949 NOE= 2.08 (- 0.54/+ 0.54) Delta= -0.323 E(NOE)= 5.213
========== spectrum 1 restraint 468 ==========
set-i-atoms
82 PRO HB2
set-j-atoms
82 PRO HA
R= 2.767 NOE= 1.97 (- 0.49/+ 0.49) Delta= -0.310 E(NOE)= 4.800
========== spectrum 1 restraint 489 ==========
set-i-atoms
26 SER HB2
set-j-atoms
26 SER HA
R= 2.932 NOE= 1.89 (- 0.45/+ 0.45) Delta= -0.600 E(NOE)= 18.008
========== spectrum 1 restraint 623 ==========
set-i-atoms
7 ALA HA
set-j-atoms
10 ARG HB1
R= 3.517 NOE= 2.46 (- 0.75/+ 0.75) Delta= -0.306 E(NOE)= 4.689
========== spectrum 1 restraint 761 ==========
set-i-atoms
10 ARG HB1
set-j-atoms
10 ARG HD2
R= 3.526 NOE= 2.43 (- 0.74/+ 0.74) Delta= -0.356 E(NOE)= 6.336
========== spectrum 1 restraint 1033 ==========
set-i-atoms
17 LYS HD2
set-j-atoms
52 ILE HD12
set-i-atoms
17 LYS HD2
set-j-atoms
52 ILE HD11
set-i-atoms
17 LYS HD2
set-j-atoms
52 ILE HD13
set-i-atoms
17 LYS HD1
set-j-atoms
52 ILE HD12
set-i-atoms
17 LYS HD1
set-j-atoms
52 ILE HD11
set-i-atoms
17 LYS HD1
set-j-atoms
52 ILE HD13
R= 4.677 NOE= 3.12 (- 1.21/+ 1.21) Delta= -0.349 E(NOE)= 6.091
========== spectrum 1 restraint 1052 ==========
set-i-atoms
72 MET HG2
set-j-atoms
72 MET HA
R= 3.507 NOE= 2.38 (- 0.71/+ 0.71) Delta= -0.424 E(NOE)= 8.968
========== spectrum 1 restraint 1258 ==========
set-i-atoms
11 LYS HN
set-j-atoms
10 ARG HD2
R= 5.924 NOE= 3.79 (- 1.79/+ 1.79) Delta= -0.344 E(NOE)= 5.919
NOEPRI: RMS diff. = 0.051, #(violat.> 0.3)= 8 of 1995 NOEs
NOEPRI: RMS diff. class DIST = 0.051, #(viol.> 0.3)= 8 of 1995 NOEs
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS DIST +++++++++++++++++++++++++++++++++++
for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square
SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000
SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000
========== spectrum 1 restraint 552 ==========
set-i-atoms
5 GLN HA
set-j-atoms
5 GLN HG2
R= 3.789 NOE= 2.61 (- 0.85/+ 0.85) Delta= -0.331 E(NOE)= 5.493
========== spectrum 1 restraint 618 ==========
set-i-atoms
108 LYS HD1
set-j-atoms
110 GLU HA
set-i-atoms
108 LYS HD2
set-j-atoms
110 GLU HA
R= 2.487 NOE= 1.78 (- 0.40/+ 0.40) Delta= -0.312 E(NOE)= 4.854
========== spectrum 1 restraint 620 ==========
set-i-atoms
44 GLN HB2
set-j-atoms
44 GLN HA
R= 2.969 NOE= 1.92 (- 0.46/+ 0.46) Delta= -0.588 E(NOE)= 17.278
========== spectrum 1 restraint 1052 ==========
set-i-atoms
72 MET HG1
set-j-atoms
72 MET HA
R= 3.581 NOE= 2.38 (- 0.71/+ 0.71) Delta= -0.498 E(NOE)= 12.422
NOEPRI: RMS diff. = 0.050, #(violat.> 0.3)= 4 of 1995 NOEs
NOEPRI: RMS diff. class DIST = 0.050, #(viol.> 0.3)= 4 of 1995 NOEs
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS DIST +++++++++++++++++++++++++++++++++++
for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square
SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000
SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000
========== spectrum 1 restraint 23 ==========
set-i-atoms
6 GLU HG1
set-j-atoms
6 GLU HB1
R= 2.957 NOE= 2.08 (- 0.54/+ 0.54) Delta= -0.331 E(NOE)= 5.467
========== spectrum 1 restraint 468 ==========
set-i-atoms
82 PRO HB2
set-j-atoms
82 PRO HA
R= 2.771 NOE= 1.97 (- 0.49/+ 0.49) Delta= -0.314 E(NOE)= 4.935
========== spectrum 1 restraint 1033 ==========
set-i-atoms
17 LYS HD2
set-j-atoms
52 ILE HD12
set-i-atoms
17 LYS HD2
set-j-atoms
52 ILE HD11
set-i-atoms
17 LYS HD2
set-j-atoms
52 ILE HD13
set-i-atoms
17 LYS HD1
set-j-atoms
52 ILE HD12
set-i-atoms
17 LYS HD1
set-j-atoms
52 ILE HD11
set-i-atoms
17 LYS HD1
set-j-atoms
52 ILE HD13
R= 4.648 NOE= 3.12 (- 1.21/+ 1.21) Delta= -0.320 E(NOE)= 5.121
========== spectrum 1 restraint 1397 ==========
set-i-atoms
100 ASP HN
set-j-atoms
100 ASP HB1
R= 3.380 NOE= 2.35 (- 0.69/+ 0.69) Delta= -0.338 E(NOE)= 5.715
NOEPRI: RMS diff. = 0.045, #(violat.> 0.3)= 4 of 1995 NOEs
NOEPRI: RMS diff. class DIST = 0.045, #(viol.> 0.3)= 4 of 1995 NOEs
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS DIST +++++++++++++++++++++++++++++++++++
for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square
SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000
SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000
========== spectrum 1 restraint 23 ==========
set-i-atoms
6 GLU HG1
set-j-atoms
6 GLU HB1
R= 2.955 NOE= 2.08 (- 0.54/+ 0.54) Delta= -0.329 E(NOE)= 5.426
========== spectrum 1 restraint 250 ==========
set-i-atoms
89 ARG HG2
set-j-atoms
89 ARG HA
R= 4.119 NOE= 2.80 (- 0.98/+ 0.98) Delta= -0.332 E(NOE)= 5.511
========== spectrum 1 restraint 677 ==========
set-i-atoms
89 ARG HA
set-j-atoms
89 ARG HD2
R= 3.786 NOE= 2.18 (- 0.59/+ 0.59) Delta= -1.009 E(NOE)= 50.879
========== spectrum 1 restraint 1033 ==========
set-i-atoms
17 LYS HD2
set-j-atoms
52 ILE HD12
set-i-atoms
17 LYS HD2
set-j-atoms
52 ILE HD11
set-i-atoms
17 LYS HD2
set-j-atoms
52 ILE HD13
set-i-atoms
17 LYS HD1
set-j-atoms
52 ILE HD12
set-i-atoms
17 LYS HD1
set-j-atoms
52 ILE HD11
set-i-atoms
17 LYS HD1
set-j-atoms
52 ILE HD13
R= 4.682 NOE= 3.12 (- 1.21/+ 1.21) Delta= -0.354 E(NOE)= 6.262
========== spectrum 1 restraint 1052 ==========
set-i-atoms
72 MET HG1
set-j-atoms
72 MET HA
R= 3.530 NOE= 2.38 (- 0.71/+ 0.71) Delta= -0.447 E(NOE)= 10.007
========== spectrum 1 restraint 1727 ==========
set-i-atoms
39 GLY HN
set-j-atoms
38 LYS HB2
R= 4.016 NOE= 2.75 (- 0.95/+ 0.95) Delta= -0.314 E(NOE)= 4.926
NOEPRI: RMS diff. = 0.054, #(violat.> 0.3)= 6 of 1995 NOEs
NOEPRI: RMS diff. class DIST = 0.054, #(viol.> 0.3)= 6 of 1995 NOEs
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS DIST +++++++++++++++++++++++++++++++++++
for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square
SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000
SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000
========== spectrum 1 restraint 411 ==========
set-i-atoms
32 ILE HD12
set-j-atoms
52 ILE HG12
set-i-atoms
32 ILE HD11
set-j-atoms
52 ILE HG12
set-i-atoms
32 ILE HD13
set-j-atoms
52 ILE HG12
R= 3.387 NOE= 2.34 (- 0.68/+ 0.68) Delta= -0.364 E(NOE)= 6.628
========== spectrum 1 restraint 652 ==========
set-i-atoms
47 GLU HG1
set-j-atoms
47 GLU HA
R= 3.072 NOE= 2.17 (- 0.59/+ 0.59) Delta= -0.319 E(NOE)= 5.074
========== spectrum 1 restraint 1003 ==========
set-i-atoms
27 TYR HD1
set-j-atoms
19 SER HA
set-i-atoms
27 TYR HD2
set-j-atoms
19 SER HA
R= 4.533 NOE= 3.05 (- 1.16/+ 1.16) Delta= -0.318 E(NOE)= 5.054
========== spectrum 1 restraint 1033 ==========
set-i-atoms
17 LYS HD2
set-j-atoms
52 ILE HD12
set-i-atoms
17 LYS HD2
set-j-atoms
52 ILE HD11
set-i-atoms
17 LYS HD2
set-j-atoms
52 ILE HD13
set-i-atoms
17 LYS HD1
set-j-atoms
52 ILE HD12
set-i-atoms
17 LYS HD1
set-j-atoms
52 ILE HD11
set-i-atoms
17 LYS HD1
set-j-atoms
52 ILE HD13
R= 4.675 NOE= 3.12 (- 1.21/+ 1.21) Delta= -0.347 E(NOE)= 6.017
========== spectrum 1 restraint 1052 ==========
set-i-atoms
72 MET HG1
set-j-atoms
72 MET HA
R= 3.546 NOE= 2.38 (- 0.71/+ 0.71) Delta= -0.463 E(NOE)= 10.698
========== spectrum 1 restraint 1397 ==========
set-i-atoms
100 ASP HN
set-j-atoms
100 ASP HB1
R= 3.387 NOE= 2.35 (- 0.69/+ 0.69) Delta= -0.345 E(NOE)= 5.957
NOEPRI: RMS diff. = 0.049, #(violat.> 0.3)= 6 of 1995 NOEs
NOEPRI: RMS diff. class DIST = 0.049, #(viol.> 0.3)= 6 of 1995 NOEs
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS DIST +++++++++++++++++++++++++++++++++++
for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square
SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000
SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000
========== spectrum 1 restraint 851 ==========
set-i-atoms
52 ILE HB
set-j-atoms
85 SER HB2
R= 5.161 NOE= 3.41 (- 1.45/+ 1.45) Delta= -0.305 E(NOE)= 4.646
NOEPRI: RMS diff. = 0.046, #(violat.> 0.3)= 1 of 1995 NOEs
NOEPRI: RMS diff. class DIST = 0.046, #(viol.> 0.3)= 1 of 1995 NOEs
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS DIST +++++++++++++++++++++++++++++++++++
for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square
SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000
SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000
========== spectrum 1 restraint 489 ==========
set-i-atoms
26 SER HB2
set-j-atoms
26 SER HA
R= 2.953 NOE= 1.89 (- 0.45/+ 0.45) Delta= -0.621 E(NOE)= 19.258
NOEPRI: RMS diff. = 0.047, #(violat.> 0.3)= 1 of 1995 NOEs
NOEPRI: RMS diff. class DIST = 0.047, #(viol.> 0.3)= 1 of 1995 NOEs
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS DIST +++++++++++++++++++++++++++++++++++
for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square
SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000
SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000
========== spectrum 1 restraint 270 ==========
set-i-atoms
17 LYS HG2
set-j-atoms
17 LYS HE1
set-i-atoms
17 LYS HG2
set-j-atoms
17 LYS HE2
R= 3.202 NOE= 2.23 (- 0.62/+ 0.62) Delta= -0.357 E(NOE)= 6.375
========== spectrum 1 restraint 802 ==========
set-i-atoms
11 LYS HA
set-j-atoms
11 LYS HE1
R= 3.844 NOE= 2.66 (- 0.88/+ 0.88) Delta= -0.301 E(NOE)= 4.529
========== spectrum 1 restraint 851 ==========
set-i-atoms
52 ILE HB
set-j-atoms
85 SER HB2
R= 5.183 NOE= 3.41 (- 1.45/+ 1.45) Delta= -0.327 E(NOE)= 5.347
========== spectrum 1 restraint 864 ==========
set-i-atoms
86 HIS HB2
set-j-atoms
27 TYR HE1
set-i-atoms
86 HIS HB2
set-j-atoms
27 TYR HE2
R= 5.419 NOE= 3.54 (- 1.57/+ 1.57) Delta= -0.309 E(NOE)= 4.777
========== spectrum 1 restraint 1397 ==========
set-i-atoms
100 ASP HN
set-j-atoms
100 ASP HB1
R= 3.376 NOE= 2.35 (- 0.69/+ 0.69) Delta= -0.334 E(NOE)= 5.577
========== spectrum 1 restraint 1413 ==========
set-i-atoms
28 CYS HN
set-j-atoms
28 CYS HB1
R= 3.463 NOE= 2.42 (- 0.73/+ 0.73) Delta= -0.308 E(NOE)= 4.737
========== spectrum 1 restraint 1517 ==========
set-i-atoms
93 LEU HN
set-j-atoms
92 GLU HB2
R= 3.741 NOE= 2.54 (- 0.80/+ 0.80) Delta= -0.401 E(NOE)= 8.044
NOEPRI: RMS diff. = 0.051, #(violat.> 0.3)= 7 of 1995 NOEs
NOEPRI: RMS diff. class DIST = 0.051, #(viol.> 0.3)= 7 of 1995 NOEs
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS DIST +++++++++++++++++++++++++++++++++++
for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square
SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000
SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000
========== spectrum 1 restraint 183 ==========
set-i-atoms
76 ARG HG1
set-j-atoms
61 SER HA
R= 4.095 NOE= 2.79 (- 0.98/+ 0.98) Delta= -0.323 E(NOE)= 5.230
========== spectrum 1 restraint 489 ==========
set-i-atoms
26 SER HB2
set-j-atoms
26 SER HA
R= 2.960 NOE= 1.89 (- 0.45/+ 0.45) Delta= -0.628 E(NOE)= 19.736
========== spectrum 1 restraint 1033 ==========
set-i-atoms
17 LYS HD1
set-j-atoms
52 ILE HD12
set-i-atoms
17 LYS HD1
set-j-atoms
52 ILE HD11
set-i-atoms
17 LYS HD1
set-j-atoms
52 ILE HD13
set-i-atoms
17 LYS HD2
set-j-atoms
52 ILE HD12
set-i-atoms
17 LYS HD2
set-j-atoms
52 ILE HD11
set-i-atoms
17 LYS HD2
set-j-atoms
52 ILE HD13
R= 4.657 NOE= 3.12 (- 1.21/+ 1.21) Delta= -0.329 E(NOE)= 5.402
NOEPRI: RMS diff. = 0.046, #(violat.> 0.3)= 3 of 1995 NOEs
NOEPRI: RMS diff. class DIST = 0.046, #(viol.> 0.3)= 3 of 1995 NOEs
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+++++++++++++++++++++++++++++++ CLASS DIST +++++++++++++++++++++++++++++++++++
for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square
SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000
SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000
========== spectrum 1 restraint 1 ==========
set-i-atoms
27 TYR HB2
set-j-atoms
20 CYS HA
R= 3.558 NOE= 2.43 (- 0.74/+ 0.74) Delta= -0.388 E(NOE)= 7.542
========== spectrum 1 restraint 270 ==========
set-i-atoms
17 LYS HG2
set-j-atoms
17 LYS HE1
set-i-atoms
17 LYS HG2
set-j-atoms
17 LYS HE2
R= 3.260 NOE= 2.23 (- 0.62/+ 0.62) Delta= -0.415 E(NOE)= 8.621
========== spectrum 1 restraint 468 ==========
set-i-atoms
82 PRO HB2
set-j-atoms
82 PRO HA
R= 2.766 NOE= 1.97 (- 0.49/+ 0.49) Delta= -0.309 E(NOE)= 4.771
========== spectrum 1 restraint 1003 ==========
set-i-atoms
27 TYR HD1
set-j-atoms
19 SER HA
set-i-atoms
27 TYR HD2
set-j-atoms
19 SER HA
R= 4.575 NOE= 3.05 (- 1.16/+ 1.16) Delta= -0.360 E(NOE)= 6.471
========== spectrum 1 restraint 1397 ==========
set-i-atoms
100 ASP HN
set-j-atoms
100 ASP HB1
R= 3.454 NOE= 2.35 (- 0.69/+ 0.69) Delta= -0.412 E(NOE)= 8.490
NOEPRI: RMS diff. = 0.048, #(violat.> 0.3)= 5 of 1995 NOEs
NOEPRI: RMS diff. class DIST = 0.048, #(viol.> 0.3)= 5 of 1995 NOEs
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