REMARK 96 couplings selected: Max(ResID I, ResID J) within 3 to 164.
# NMRPipe/DYNAMO Dipolar Coupling Simulation.
# PDB lowest_167.pdb Residues 1 to 700, 168 total.
DATA N 96
DATA N_SVD 96
DATA N_PDB 1
DATA RMS 2.848
DATA Chi2 781.363
DATA Q_FACTOR 0.338
DATA CORR_R 0.927
# 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 5.4609e-05 9.0806e-04 -2.4709e-04 5.2415e-04 1.6579e-04
DATA S_XYZ -1.1274e-04 -6.9338e-04 8.0612e-04
DATA EULER_SOLUTIONS 2
DATA EULER_ANGLES -8.86 -55.69 43.51
DATA EULER_ANGLES 171.14 -124.31 -136.49
DATA ROTATION_MATRIX 1 0.408820 -0.587990 -0.697950
DATA ROTATION_MATRIX 2 0.388071 0.804197 -0.450187
DATA ROTATION_MATRIX 3 0.825995 -0.086808 0.556953
DATA Da 4.030598e-04
DATA Dr 1.935439e-04
DATA Aa 8.061195e-04
DATA Ar 3.870878e-04
DATA Da_HN 8.700
DATA Rhombicity 0.480
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
3 ALA HA 3 ALA CA 44539.47 0.1000 1.2251 -1.1251 2.0800 0.48
4 VAL HA 4 VAL CA 44539.47 10.7000 12.8792 -2.1792 2.0800 0.48
7 SER HA 7 SER CA 44539.47 -6.7000 6.7354 -13.4354 2.0800 0.48
8 GLU HA 8 GLU CA 44539.47 5.6000 7.7692 -2.1692 2.0800 0.48
13 GLN HA 13 GLN CA 44539.47 15.3000 21.1531 -5.8531 2.0800 0.48
14 ALA HA 14 ALA CA 44539.47 2.5000 1.1644 1.3356 2.0800 0.48
16 PHE HA 16 PHE CA 44539.47 -7.4000 -4.8023 -2.5977 2.0800 0.48
17 GLU HA 17 GLU CA 44539.47 35.0000 34.5307 0.4693 2.0800 0.48
18 THR HA 18 THR CA 44539.47 -13.7000 -15.5630 1.8630 2.0800 0.48
19 LEU HA 19 LEU CA 44539.47 -13.8000 -4.1473 -9.6527 2.0800 0.48
20 VAL HA 20 VAL CA 44539.47 3.4000 7.1026 -3.7026 2.0800 0.48
21 ALA HA 21 ALA CA 44539.47 12.6000 13.5252 -0.9252 2.0800 0.48
22 LYS HA 22 LYS CA 44539.47 -25.0000 -17.6514 -7.3486 2.0800 0.48
24 ARG HA 24 ARG CA 44539.47 15.4000 19.9975 -4.5975 2.0800 0.48
25 GLU HA 25 GLU CA 44539.47 -0.1000 -1.9595 1.8595 2.0800 0.48
26 LEU HA 26 LEU CA 44539.47 -6.8000 -7.5282 0.7282 2.0800 0.48
27 LEU HA 27 LEU CA 44539.47 -14.3000 -11.9278 -2.3722 2.0800 0.48
28 ALA HA 28 ALA CA 44539.47 -4.7000 -1.6395 -3.0605 2.0800 0.48
29 CYS HA 29 CYS CA 44539.47 3.5000 1.1405 2.3595 2.0800 0.48
30 ASP HA 30 ASP CA 44539.47 -7.5000 -0.1412 -7.3588 2.0800 0.48
32 VAL HA 32 VAL CA 44539.47 20.4000 17.0713 3.3287 2.0800 0.48
33 ILE HA 33 ILE CA 44539.47 3.2000 -1.7973 4.9973 2.0800 0.48
34 VAL HA 34 VAL CA 44539.47 -14.6000 -3.8472 -10.7528 2.0800 0.48
36 ALA HA 36 ALA CA 44539.47 -5.3000 -6.9004 1.6004 2.0800 0.48
38 ASP HA 38 ASP CA 44539.47 43.3000 34.5466 8.7534 2.0800 0.48
39 ASP HA 39 ASP CA 44539.47 -1.8000 -10.7055 8.9055 2.0800 0.48
40 ASN HA 40 ASN CA 44539.47 -2.0000 -9.7764 7.7764 2.0800 0.48
42 VAL HA 42 VAL CA 44539.47 -2.6000 1.2771 -3.8771 2.0800 0.48
44 THR HA 44 THR CA 44539.47 17.2000 23.0993 -5.8993 2.0800 0.48
46 VAL HA 46 VAL CA 44539.47 -14.1000 -15.1901 1.0901 2.0800 0.48
47 ALA HA 47 ALA CA 44539.47 -13.5000 -4.6696 -8.8304 2.0800 0.48
49 SER HA 49 SER CA 44539.47 -11.2000 -5.5468 -5.6532 2.0800 0.48
51 ALA HA 51 ALA CA 44539.47 22.4000 27.9048 -5.5048 2.0800 0.48
52 GLU HA 52 GLU CA 44539.47 -24.5000 -25.7102 1.2102 2.0800 0.48
53 GLY HA# 53 GLY CA 44539.47 -26.5000 -24.4525 -2.0475 2.0800 0.48
55 PRO HA 55 PRO CA 44539.47 -2.5000 -5.2308 2.7308 2.0800 0.48
57 ALA HA 57 ALA CA 44539.47 13.0000 -2.9763 15.9763 2.0800 0.48
59 ASP HA 59 ASP CA 44539.47 2.6000 6.2698 -3.6698 2.0800 0.48
60 GLN HA 60 GLN CA 44539.47 -8.7000 -14.7964 6.0964 2.0800 0.48
68 ARG HA 68 ARG CA 44539.47 21.3000 15.2013 6.0987 2.0800 0.48
69 GLU HA 69 GLU CA 44539.47 -25.9000 -11.0197 -14.8803 2.0800 0.48
73 GLU HA 73 GLU CA 44539.47 27.4000 17.9931 9.4069 2.0800 0.48
74 ALA HA 74 ALA CA 44539.47 0.5000 -3.2905 3.7905 2.0800 0.48
76 ARG HA 76 ARG CA 44539.47 9.2000 15.2101 -6.0101 2.0800 0.48
77 GLN HA 77 GLN CA 44539.47 27.2000 21.3760 5.8240 2.0800 0.48
78 GLY HA# 78 GLY CA 44539.47 9.0000 12.4287 -3.4287 2.0800 0.48
80 ILE HA 80 ILE CA 44539.47 -31.4000 -17.4084 -13.9916 2.0800 0.48
82 ALA HA 82 ALA CA 44539.47 -7.7000 -1.8505 -5.8495 2.0800 0.48
83 THR HA 83 THR CA 44539.47 -4.4000 -14.4788 10.0788 2.0800 0.48
84 THR HA 84 THR CA 44539.47 24.2000 24.2740 -0.0740 2.0800 0.48
85 ASP HA 85 ASP CA 44539.47 -7.8000 -3.3479 -4.4521 2.0800 0.48
87 PHE HA 87 PHE CA 44539.47 -31.1000 -21.5662 -9.5338 2.0800 0.48
88 LYS HA 88 LYS CA 44539.47 29.4000 34.2261 -4.8261 2.0800 0.48
89 ALA HA 89 ALA CA 44539.47 -13.1000 -8.3886 -4.7114 2.0800 0.48
91 LEU HA 91 LEU CA 44539.47 -7.1000 -8.8590 1.7590 2.0800 0.48
92 THR HA 92 THR CA 44539.47 7.3000 12.3057 -5.0057 2.0800 0.48
93 GLU HA 93 GLU CA 44539.47 -13.8000 -11.3829 -2.4171 2.0800 0.48
97 ASN HA 97 ASN CA 44539.47 -19.1000 -13.3550 -5.7450 2.0800 0.48
98 GLN HA 98 GLN CA 44539.47 -15.1000 -14.0381 -1.0619 2.0800 0.48
101 PRO HA 101 PRO CA 44539.47 4.7000 2.8588 1.8412 2.0800 0.48
102 LEU HA 102 LEU CA 44539.47 -1.8000 1.6681 -3.4681 2.0800 0.48
105 ARG HA 105 ARG CA 44539.47 22.1000 14.3894 7.7106 2.0800 0.48
106 ALA HA 106 ALA CA 44539.47 1.5000 -9.9093 11.4093 2.0800 0.48
109 VAL HA 109 VAL CA 44539.47 -4.5000 -9.8247 5.3247 2.0800 0.48
110 VAL HA 110 VAL CA 44539.47 -1.2000 -5.9780 4.7780 2.0800 0.48
112 MET HA 112 MET CA 44539.47 -3.9000 -6.7755 2.8755 2.0800 0.48
113 VAL HA 113 VAL CA 44539.47 -16.3000 -12.9865 -3.3135 2.0800 0.48
114 ILE HA 114 ILE CA 44539.47 -3.9000 -8.8213 4.9213 2.0800 0.48
115 ASP HA 115 ASP CA 44539.47 9.8000 11.6666 -1.8666 2.0800 0.48
116 ASP HA 116 ASP CA 44539.47 -24.0000 -20.2494 -3.7506 2.0800 0.48
117 GLN HA 117 GLN CA 44539.47 4.3000 13.7617 -9.4617 2.0800 0.48
119 PHE HA 119 PHE CA 44539.47 -30.0000 -29.1546 -0.8454 2.0800 0.48
120 GLY HA# 120 GLY CA 44539.47 29.0000 23.0904 5.9096 2.0800 0.48
122 LEU HA 122 LEU CA 44539.47 -10.7000 -7.2207 -3.4793 2.0800 0.48
123 ILE HA 123 ILE CA 44539.47 -5.7000 -8.3497 2.6497 2.0800 0.48
124 ALA HA 124 ALA CA 44539.47 0.0000 -4.4554 4.4554 2.0800 0.48
127 ALA HA 127 ALA CA 44539.47 -7.8000 -6.6279 -1.1721 2.0800 0.48
128 SER HA 128 SER CA 44539.47 1.9000 4.0227 -2.1227 2.0800 0.48
130 PRO HA 130 PRO CA 44539.47 -26.5000 -24.8324 -1.6676 2.0800 0.48
132 GLN HA 132 GLN CA 44539.47 -16.6000 -15.8068 -0.7932 2.0800 0.48
133 TRP HA 133 TRP CA 44539.47 -6.4000 -7.0149 0.6149 2.0800 0.48
134 GLN HA 134 GLN CA 44539.47 7.5000 20.1371 -12.6371 2.0800 0.48
135 GLU HA 135 GLU CA 44539.47 -22.1000 -15.3810 -6.7190 2.0800 0.48
136 ILE HA 136 ILE CA 44539.47 6.5000 13.1689 -6.6689 2.0800 0.48
137 GLU HA 137 GLU CA 44539.47 21.6000 18.5191 3.0809 2.0800 0.48
138 ILE HA 138 ILE CA 44539.47 -16.2000 -13.5762 -2.6238 2.0800 0.48
139 ASP HA 139 ASP CA 44539.47 -19.4000 -19.3615 -0.0385 2.0800 0.48
140 GLN HA 140 GLN CA 44539.47 24.2000 28.9537 -4.7537 2.0800 0.48
141 PHE HA 141 PHE CA 44539.47 6.0000 -2.9202 8.9202 2.0800 0.48
142 SER HA 142 SER CA 44539.47 -16.1000 -11.0513 -5.0487 2.0800 0.48
143 GLU HA 143 GLU CA 44539.47 -8.5000 -5.3877 -3.1123 2.0800 0.48
145 ALA HA 145 ALA CA 44539.47 -11.2000 -7.4231 -3.7769 2.0800 0.48
150 LEU HA 150 LEU CA 44539.47 -0.1000 -7.3452 7.2452 2.0800 0.48
159 GLU HA 159 GLU CA 44539.47 7.0000 8.6292 -1.6292 2.0800 0.48
163 ALA HA 163 ALA CA 44539.47 -2.4000 -3.6807 1.2807 2.0800 0.48
164 SER HA 164 SER CA 44539.47 5.6000 -0.3999 5.9999 2.0800 0.48