REMARK 132 couplings selected: Max(ResID I, ResID J) within 2 to 155.
# NMRPipe/DYNAMO Dipolar Coupling Simulation.
# PDB lowest_156.pdb Residues 1 to 700, 168 total.
DATA N 132
DATA N_SVD 132
DATA N_PDB 1
DATA RMS 2.140
DATA Chi2 604.599
DATA Q_FACTOR 0.263
DATA CORR_R 0.941
# Notes:
# 1. Q-factor, RMS, and Correlation factor are each
# computed from couplings scaled by W values
# from the input table.
#
# 2. Q-factor is computed as the Sqrt of:
# SumSq( Obs - Calc )/[N*(Da^2*(4 + 3Rh^2)/5)]
#
# 3. All euler angles are given as an XYZ Rotation
# which rotates the PDB file onto the alignment
# tensor frame.
#
# 4. Values for EULER_ANGLES are the XYZ rotations
# calculated from the saupe matrix values.
DATA TENSOR_MODE SVD (Order Matrix Method)
DATA SAUPE 4.2136e-04 7.0116e-04 -3.8610e-05 -2.0185e-04 -4.8369e-04
DATA S_XYZ 9.7795e-05 6.7572e-04 -7.7352e-04
DATA EULER_SOLUTIONS 2
DATA EULER_ANGLES 66.83 -7.17 18.23
DATA EULER_ANGLES -113.17 -172.83 -161.77
DATA ROTATION_MATRIX 1 0.942379 -0.232063 0.240975
DATA ROTATION_MATRIX 2 0.310393 0.337766 -0.888578
DATA ROTATION_MATRIX 3 0.124813 0.912174 0.390335
DATA Da -3.867597e-04
DATA Dr -1.926434e-04
DATA Aa -7.735193e-04
DATA Ar -3.852868e-04
DATA Da_HN -8.348
DATA Rhombicity 0.498
VARS RESID_I RESNAME_I ATOMNAME_I RESID_J RESNAME_J ATOMNAME_J DI D_OBS D D_DIFF DD W
FORMAT %4d %4s %4s %4d %4s %4s %9.2f %9.3f %9.3f %9.3f %.2f %.2f
2 ALA N 2 ALA HN -21585.20 1.3800 1.3078 0.0722 1.0000 1.00
4 VAL N 4 VAL HN -21585.20 4.3200 4.1016 0.2184 1.0000 1.00
5 GLN N 5 GLN HN -21585.20 -10.3600 -10.3578 -0.0022 1.0000 1.00
13 GLN N 13 GLN HN -21585.20 3.1200 3.4511 -0.3311 1.0000 1.00
14 ALA N 14 ALA HN -21585.20 0.9700 1.3770 -0.4070 1.0000 1.00
16 PHE N 16 PHE HN -21585.20 10.0900 11.0213 -0.9313 1.0000 1.00
17 GLU N 17 GLU HN -21585.20 2.8600 2.7190 0.1410 1.0000 1.00
20 VAL N 20 VAL HN -21585.20 10.2600 8.9761 1.2839 1.0000 1.00
21 ALA N 21 ALA HN -21585.20 2.6100 2.5996 0.0104 1.0000 1.00
22 LYS N 22 LYS HN -21585.20 9.4800 9.4733 0.0067 1.0000 1.00
23 GLY N 23 GLY HN -21585.20 11.8100 12.0191 -0.2091 1.0000 1.00
24 ARG N 24 ARG HN -21585.20 7.4300 7.3869 0.0431 1.0000 1.00
25 GLU N 25 GLU HN -21585.20 5.6300 4.9447 0.6853 1.0000 1.00
26 LEU N 26 LEU HN -21585.20 12.0300 12.2201 -0.1901 1.0000 1.00
27 LEU N 27 LEU HN -21585.20 12.5900 12.5871 0.0029 1.0000 1.00
28 ALA N 28 ALA HN -21585.20 -6.6800 -7.0863 0.4063 1.0000 1.00
29 CYS N 29 CYS HN -21585.20 -4.7200 -7.4865 2.7665 1.0000 1.00
30 ASP N 30 ASP HN -21585.20 -4.1100 -0.8127 -3.2973 1.0000 1.00
31 ARG N 31 ARG HN -21585.20 1.1700 2.9108 -1.7408 1.0000 1.00
32 VAL N 32 VAL HN -21585.20 2.6400 2.7251 -0.0851 1.0000 1.00
33 ILE N 33 ILE HN -21585.20 1.3800 0.8119 0.5681 1.0000 1.00
34 VAL N 34 VAL HN -21585.20 4.6300 2.4441 2.1859 1.0000 1.00
35 TYR N 35 TYR HN -21585.20 4.3500 2.5717 1.7783 1.0000 1.00
36 ALA N 36 ALA HN -21585.20 0.7800 2.4128 -1.6328 1.0000 1.00
37 PHE N 37 PHE HN -21585.20 -5.4900 -5.6009 0.1109 1.0000 1.00
38 ASP N 38 ASP HN -21585.20 -15.1900 -15.3014 0.1114 1.0000 1.00
39 ASP N 39 ASP HN -21585.20 5.2600 3.5147 1.7453 1.0000 1.00
40 ASN N 40 ASN HN -21585.20 2.1400 2.4090 -0.2690 1.0000 1.00
41 TYR N 41 TYR HN -21585.20 -13.7200 -16.5429 2.8229 1.0000 1.00
42 VAL N 42 VAL HN -21585.20 0.4600 -1.3469 1.8069 1.0000 1.00
42 VAL N 42 VAL HN -21585.20 -1.3700 -1.3469 -0.0231 1.0000 1.00
44 THR N 44 THR HN -21585.20 2.8900 3.1054 -0.2154 1.0000 1.00
45 VAL N 45 VAL HN -21585.20 -9.6600 -9.7965 0.1365 1.0000 1.00
46 VAL N 46 VAL HN -21585.20 3.4600 4.4771 -1.0171 1.0000 1.00
47 ALA N 47 ALA HN -21585.20 -4.2400 -2.9118 -1.3282 1.0000 1.00
48 GLU N 48 GLU HN -21585.20 -0.8100 2.0631 -2.8731 1.0000 1.00
49 SER N 49 SER HN -21585.20 -1.0400 1.3033 -2.3433 1.0000 1.00
50 VAL N 50 VAL HN -21585.20 0.7800 2.6033 -1.8233 1.0000 1.00
51 ALA N 51 ALA HN -21585.20 0.6800 1.0441 -0.3641 1.0000 1.00
52 GLU N 52 GLU HN -21585.20 7.6000 6.8895 0.7105 1.0000 1.00
53 GLY N 53 GLY HN -21585.20 7.4400 6.5228 0.9172 1.0000 1.00
54 TRP N 54 TRP HN -21585.20 -14.4400 -12.2975 -2.1425 1.0000 1.00
56 GLN N 56 GLN HN -21585.20 0.3300 0.7908 -0.4608 1.0000 1.00
58 ARG N 58 ARG HN -21585.20 12.3600 -0.5045 12.8645 1.0000 1.00
59 ASP N 59 ASP HN -21585.20 -5.0500 -5.6361 0.5861 1.0000 1.00
59 ASP N 59 ASP HN -21585.20 -3.2500 -5.6361 2.3861 1.0000 1.00
60 GLN N 60 GLN HN -21585.20 7.6000 5.7950 1.8050 1.0000 1.00
61 VAL N 61 VAL HN -21585.20 -5.5900 -5.8150 0.2250 1.0000 1.00
61 VAL N 61 VAL HN -21585.20 -5.5100 -5.8150 0.3050 1.0000 1.00
62 ILE N 62 ILE HN -21585.20 -16.5900 -15.9223 -0.6677 1.0000 1.00
63 GLU N 63 GLU HN -21585.20 -5.6400 -1.3386 -4.3014 1.0000 1.00
64 ASP N 64 ASP HN -21585.20 -16.1000 -13.7470 -2.3530 1.0000 1.00
66 CYS N 66 CYS HN -21585.20 2.9000 2.4260 0.4740 1.0000 1.00
67 PHE N 67 PHE HN -21585.20 1.6300 -4.8139 6.4439 1.0000 1.00
68 ARG N 68 ARG HN -21585.20 -0.4600 -3.1157 2.6557 1.0000 1.00
69 GLU N 69 GLU HN -21585.20 -1.2500 0.9649 -2.2149 1.0000 1.00
72 VAL N 72 VAL HN -21585.20 -0.1600 0.2769 -0.4369 1.0000 1.00
72 VAL N 72 VAL HN -21585.20 -2.4100 0.2769 -2.6869 1.0000 1.00
73 GLU N 73 GLU HN -21585.20 0.9000 -2.6356 3.5356 1.0000 1.00
74 ALA N 74 ALA HN -21585.20 -9.8800 -10.5732 0.6932 1.0000 1.00
75 TYR N 75 TYR HN -21585.20 0.1900 0.8426 -0.6526 1.0000 1.00
76 ARG N 76 ARG HN -21585.20 -2.9200 -4.0332 1.1132 1.0000 1.00
76 ARG N 76 ARG HN -21585.20 -2.2200 -4.0332 1.8132 1.0000 1.00
78 GLY N 78 GLY HN -21585.20 8.0300 6.4596 1.5704 1.0000 1.00
79 ARG N 79 ARG HN -21585.20 12.8200 13.9794 -1.1594 1.0000 1.00
80 ILE N 80 ILE HN -21585.20 2.9000 3.5551 -0.6551 1.0000 1.00
81 GLN N 81 GLN HN -21585.20 1.0700 -0.5164 1.5864 1.0000 1.00
81 GLN N 81 GLN HN -21585.20 0.4900 -0.5164 1.0064 1.0000 1.00
82 ALA N 82 ALA HN -21585.20 1.7400 -0.1016 1.8416 1.0000 1.00
83 THR N 83 THR HN -21585.20 -0.2500 -0.5118 0.2618 1.0000 1.00
84 THR N 84 THR HN -21585.20 7.6500 5.0664 2.5836 1.0000 1.00
85 ASP N 85 ASP HN -21585.20 5.2600 2.3045 2.9555 1.0000 1.00
87 PHE N 87 PHE HN -21585.20 9.9300 9.0960 0.8340 1.0000 1.00
88 LYS N 88 LYS HN -21585.20 -14.2700 -11.0535 -3.2165 1.0000 1.00
89 ALA N 89 ALA HN -21585.20 4.2400 3.1449 1.0951 1.0000 1.00
91 LEU N 91 LEU HN -21585.20 9.7000 9.2723 0.4277 1.0000 1.00
92 THR N 92 THR HN -21585.20 -9.3100 -9.9981 0.6881 1.0000 1.00
95 HIS N 95 HIS HN -21585.20 -2.8000 2.3350 -5.1350 1.0000 1.00
96 LEU N 96 LEU HN -21585.20 0.0200 -0.3550 0.3750 1.0000 1.00
97 ASN N 97 ASN HN -21585.20 1.8700 3.0116 -1.1416 1.0000 1.00
98 GLN N 98 GLN HN -21585.20 3.6500 2.0279 1.6221 1.0000 1.00
98 GLN N 98 GLN HN -21585.20 4.8000 2.0279 2.7721 1.0000 1.00
99 LEU N 99 LEU HN -21585.20 -4.6800 -6.8423 2.1623 1.0000 1.00
99 LEU N 99 LEU HN -21585.20 -8.1000 -6.8423 -1.2577 1.0000 1.00
104 VAL N 104 VAL HN -21585.20 10.5000 7.0470 3.4530 1.0000 1.00
104 VAL N 104 VAL HN -21585.20 9.7800 7.0470 2.7330 1.0000 1.00
107 ASN N 107 ASN HN -21585.20 0.5800 2.2832 -1.7032 1.0000 1.00
107 ASN N 107 ASN HN -21585.20 0.3400 2.2832 -1.9432 1.0000 1.00
108 LEU N 108 LEU HN -21585.20 3.1200 3.5516 -0.4316 1.0000 1.00
109 VAL N 109 VAL HN -21585.20 1.7300 -0.1990 1.9290 1.0000 1.00
109 VAL N 109 VAL HN -21585.20 3.5600 -0.1990 3.7590 1.0000 1.00
110 VAL N 110 VAL HN -21585.20 4.2200 3.5656 0.6544 1.0000 1.00
112 MET N 112 MET HN -21585.20 -4.0400 -1.7576 -2.2824 1.0000 1.00
113 VAL N 113 VAL HN -21585.20 6.3300 9.7544 -3.4244 1.0000 1.00
114 ILE N 114 ILE HN -21585.20 -3.8800 -2.4646 -1.4154 1.0000 1.00
115 ASP N 115 ASP HN -21585.20 0.1800 0.1398 0.0402 1.0000 1.00
116 ASP N 116 ASP HN -21585.20 7.5800 10.4842 -2.9042 1.0000 1.00
117 GLN N 117 GLN HN -21585.20 -3.9700 -4.2888 0.3188 1.0000 1.00
118 LEU N 118 LEU HN -21585.20 5.1800 2.9700 2.2100 1.0000 1.00
119 PHE N 119 PHE HN -21585.20 2.9100 5.1062 -2.1962 1.0000 1.00
120 GLY N 120 GLY HN -21585.20 3.0900 2.1433 0.9467 1.0000 1.00
121 LEU N 121 LEU HN -21585.20 0.8400 2.9302 -2.0902 1.0000 1.00
121 LEU N 121 LEU HN -21585.20 2.2100 2.9302 -0.7202 1.0000 1.00
122 LEU N 122 LEU HN -21585.20 2.5300 1.5038 1.0262 1.0000 1.00
123 ILE N 123 ILE HN -21585.20 5.7600 4.7369 1.0231 1.0000 1.00
124 ALA N 124 ALA HN -21585.20 3.8600 2.7272 1.1328 1.0000 1.00
125 HIS N 125 HIS HN -21585.20 -3.7700 -1.1455 -2.6245 1.0000 1.00
125 HIS N 125 HIS HN -21585.20 -3.2800 -1.1455 -2.1345 1.0000 1.00
126 GLN N 126 GLN HN -21585.20 -0.3400 -2.1625 1.8225 1.0000 1.00
126 GLN N 126 GLN HN -21585.20 -1.0600 -2.1625 1.1025 1.0000 1.00
131 ARG N 131 ARG HN -21585.20 9.8600 9.8606 -0.0006 1.0000 1.00
132 GLN N 132 GLN HN -21585.20 11.0300 9.6018 1.4282 1.0000 1.00
133 TRP N 133 TRP HN -21585.20 1.9200 2.5353 -0.6153 1.0000 1.00
133 TRP N 133 TRP HN -21585.20 0.9700 2.5353 -1.5653 1.0000 1.00
134 GLN N 134 GLN HN -21585.20 1.5200 2.1490 -0.6290 1.0000 1.00
135 GLU N 135 GLU HN -21585.20 6.9900 6.5260 0.4640 1.0000 1.00
136 ILE N 136 ILE HN -21585.20 8.4900 4.6920 3.7980 1.0000 1.00
137 GLU N 137 GLU HN -21585.20 -5.9200 -4.9376 -0.9824 1.0000 1.00
138 ILE N 138 ILE HN -21585.20 5.3200 3.3675 1.9525 1.0000 1.00
139 ASP N 139 ASP HN -21585.20 -1.1800 2.3908 -3.5708 1.0000 1.00
140 GLN N 140 GLN HN -21585.20 1.9000 1.2084 0.6916 1.0000 1.00
141 PHE N 141 PHE HN -21585.20 -1.2000 -2.6428 1.4428 1.0000 1.00
142 SER N 142 SER HN -21585.20 7.9700 7.5418 0.4282 1.0000 1.00
143 GLU N 143 GLU HN -21585.20 9.5400 6.3583 3.1817 1.0000 1.00
144 LEU N 144 LEU HN -21585.20 -0.6200 -0.4131 -0.2069 1.0000 1.00
145 ALA N 145 ALA HN -21585.20 1.3300 1.4125 -0.0825 1.0000 1.00
146 SER N 146 SER HN -21585.20 9.7600 9.4616 0.2984 1.0000 1.00
148 GLY N 148 GLY HN -21585.20 -2.5100 -4.1572 1.6472 1.0000 1.00
149 SER N 149 SER HN -21585.20 3.7900 4.4514 -0.6614 1.0000 1.00
150 LEU N 150 LEU HN -21585.20 12.2600 10.0363 2.2237 1.0000 1.00
151 VAL N 151 VAL HN -21585.20 -0.4900 -0.6477 0.1577 1.0000 1.00
155 LEU N 155 LEU HN -21585.20 3.4600 3.1185 0.3415 1.0000 1.00