REMARK 142 Couplings Selected. Mode: Max(ResID I, ResID J) Limits: 4 to 164.
# DC Dipolar Coupling Calculation. http://spin.niddk.nih.gov/NMRPipe/dc
# NMRPipe System Version 7.3 Rev 2012.114.11.33
# DC: D_NH_pf1_pb_xplorn PDB: xray_h.pdb Residues 3 to 999, 169 total.
DATA N 142
DATA N_SVD 142
DATA N_PDB 1
DATA RMS 2.934
DATA Chi2 1222.674
DATA Q_FACTOR 0.449
DATA CORR_R 0.884
# Notes:
#
# 1. In this table, N is the number of couplings, N_PDB is the number of
# molecular structures, and the columns are:
#
# D_OBS the observed coupling, Hz (also Dobs below).
# DD the estimated uncertainty in the observed coupling, Hz.
# W a weighting factor for computing RMS etc.
# D the calculated coupling, Hz (also Dcalc below).
# DI the dipolar interaction value, Hz.
#
# 2. The dipolar interaction value DI between atoms I and J is about
# -21,585 Hz for an HN-N amide coupling, and is calculated as:
#
# (u0*hbar)*gammaI*gammaJ/(4*PI*PI*rIJ^3)
#
# where u0 is the magnetic permittivity of vacuum, hbar is Planck's
# constant over 2*PI, gammaI and gammaJ are the magnetogyric ratios for
# spins I and J, and rIJ is the distance between nuclei I and J.
#
# 3. For a coupling between atoms at coordinates (xI,yI,zI) and
# (xJ,yJ,zJ) with distance rIJ, the direction cosines are expressed
# as: xIJ = (xI-xJ)/rIJ, yIJ = (yI-yJ)/rIJ, and zIJ = (zI-zJ)/rIJ.
# Then, with tensor values Da and Dr, then the rhombicity Rh = Dr/Da,
# the generalized magnitude GMag = sqrt( 8.0*da*da + 6.0*dr*dr ), and
# the dipolar coupling is calculated as:
#
# |DI|*(Da*(3.0*zIJ*zIJ - 1.0) + 1.5*Dr*(xIJ*xIJ - yIJ*yIJ));
#
# 4. Q-factor, RMS, and Correlation factor are each computed from
# couplings multiplied by W values from the table. For example,
# for a collection of N couplings, the RMS is computed as
# RMS = Sqrt( SumSq( W*Dobs - W*Dcalc )/N ).
#
# 5. For a collection of N couplings, the Q_FACTOR is computed as
# Sqrt( SumSq( W*Dobs - W*Dcalc )/[N*(Da^2*(4 + 3Rh^2)/5)] ).
#
# 6. In fitting via SVD (saupe order matrix method) coupling values
# are divided by uncertainty DD to determine the order matrix values.
# So, in this case, the DD values will influence the tensor parameters
# but the W values will only influence the reported statistics.
#
# 7. In non-linear fitting mode, the fit attempts to minimize the RMS,
# which is weighted by the W values. So in this case, the DD values
# will not influence the tensor parameters, but the W values will.
#
# 8. Methylene CH2 couplings, such as GLY HA#/CA, are given as the
# sum of both H-C couplings. Likewise, methyl H-C couplings such
# as ALA HB#/CB are given as the sum of three one-bond H-C values,
# as in the full separation between the two outer peaks of a
# methyl CH3 quartet.
#
# 9. All euler angles are given as an XYZ Rotation which rotates the
# PDB file coordinates onto the alignment tensor frame.
#
# 10. For non-linear fitting, SAUPE (order matrix) values are
# back-calculated from the fitted Da, Dr, and rotations.
# The five values reported in the SAUPE line of the table
# correspond to the five coefficients c1 ... c5 which define
# the 3x3 order matrix S:
#
# Sxx = -1/2(c1 - c2) Syy = -1/2(c1 + c2) Szz = c1
# Sxy = Syz = c3 Sxz = Szx = c4 Syz = Szy = c5
#
# 11. The three values reported in S_XYZ are the diagonal
# elements of the diagonalized order matrix S, sorted so that
# |Szz| > |Syy| > |Sxx|
#
# 12. Values for EULER_ANGLES are the XYZ rotations calculated from
# the order matrix values.
DATA TENSOR_MODE SVD (Order Matrix Method)
DATA SAUPE -1.7189e-05 6.3112e-04 2.1000e-04 -1.2793e-04 -4.2775e-04
DATA S_XYZ 8.5853e-05 5.3820e-04 -6.2405e-04
DATA EULER_SOLUTIONS 2
DATA EULER_ANGLES 55.88 6.15 -132.07
DATA EULER_ANGLES -124.12 173.85 47.93
DATA ROTATION_MATRIX 1 -0.666139 0.356978 -0.654848
DATA ROTATION_MATRIX 2 -0.738104 -0.441572 0.510115
DATA ROTATION_MATRIX 3 -0.107063 0.823153 0.557635
DATA Da -3.120275e-04
DATA Dr -1.507830e-04
DATA GMag 9.567143e-04
DATA Da_HN -6.735
DATA Rhombicity 0.483
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 %.3f %.3f
4 VAL N 4 VAL HN -21585.20 3.7100 -9.7884 13.4984 1.000 1.000
5 GLN N 5 GLN HN -21585.20 -10.3600 -3.9102 -6.4498 1.000 1.000
9 LEU N 9 LEU HN -21585.20 3.3000 10.7730 -7.4730 1.000 1.000
13 GLN N 13 GLN HN -21585.20 2.8600 6.0313 -3.1713 1.000 1.000
14 ALA N 14 ALA HN -21585.20 1.2200 2.0480 -0.8280 1.000 1.000
16 PHE N 16 PHE HN -21585.20 10.0900 8.6091 1.4809 1.000 1.000
17 GLU N 17 GLU HN -21585.20 5.3200 3.3557 1.9643 1.000 1.000
19 LEU N 19 LEU HN -21585.20 10.1000 9.7902 0.3098 1.000 1.000
20 VAL N 20 VAL HN -21585.20 10.2600 7.6197 2.6403 1.000 1.000
21 ALA N 21 ALA HN -21585.20 2.6100 1.0807 1.5293 1.000 1.000
22 LYS N 22 LYS HN -21585.20 9.3500 3.4757 5.8743 1.000 1.000
23 GLY N 23 GLY HN -21585.20 12.1200 10.4106 1.7094 1.000 1.000
24 ARG N 24 ARG HN -21585.20 7.4300 6.2506 1.1794 1.000 1.000
25 GLU N 25 GLU HN -21585.20 5.6300 3.8075 1.8225 1.000 1.000
26 LEU N 26 LEU HN -21585.20 12.0300 8.6325 3.3975 1.000 1.000
27 LEU N 27 LEU HN -21585.20 12.5900 10.1204 2.4696 1.000 1.000
28 ALA N 28 ALA HN -21585.20 -7.5900 -7.5696 -0.0204 1.000 1.000
29 CYS N 29 CYS HN -21585.20 -6.5400 -7.4396 0.8996 1.000 1.000
30 ASP N 30 ASP HN -21585.20 -3.3200 -0.4482 -2.8718 1.000 1.000
31 ARG N 31 ARG HN -21585.20 1.7300 5.1007 -3.3707 1.000 1.000
32 VAL N 32 VAL HN -21585.20 2.6400 1.8305 0.8095 1.000 1.000
33 ILE N 33 ILE HN -21585.20 1.3800 1.8030 -0.4230 1.000 1.000
34 VAL N 34 VAL HN -21585.20 4.6300 3.0526 1.5774 1.000 1.000
35 TYR N 35 TYR HN -21585.20 4.3500 4.4400 -0.0900 1.000 1.000
36 ALA N 36 ALA HN -21585.20 1.4600 0.7901 0.6699 1.000 1.000
37 PHE N 37 PHE HN -21585.20 -5.4900 -4.1575 -1.3325 1.000 1.000
38 ASP N 38 ASP HN -21585.20 -15.1900 -13.0613 -2.1287 1.000 1.000
39 ASP N 39 ASP HN -21585.20 5.2600 1.8847 3.3753 1.000 1.000
40 ASN N 40 ASN HN -21585.20 2.1400 -0.9975 3.1375 1.000 1.000
41 TYR N 41 TYR HN -21585.20 -13.8100 -11.3964 -2.4136 1.000 1.000
42 VAL N 42 VAL HN -21585.20 0.4600 4.1175 -3.6575 1.000 1.000
42 VAL N 42 VAL HN -21585.20 -0.3900 4.1175 -4.5075 1.000 1.000
44 THR N 44 THR HN -21585.20 2.8900 -7.6839 10.5739 1.000 1.000
45 VAL N 45 VAL HN -21585.20 -9.6600 -10.1612 0.5012 1.000 1.000
46 VAL N 46 VAL HN -21585.20 3.4600 3.2271 0.2329 1.000 1.000
47 ALA N 47 ALA HN -21585.20 -3.2300 -2.6598 -0.5702 1.000 1.000
48 GLU N 48 GLU HN -21585.20 0.6300 -1.3254 1.9554 1.000 1.000
49 SER N 49 SER HN -21585.20 -1.0400 1.9827 -3.0227 1.000 1.000
50 VAL N 50 VAL HN -21585.20 0.7800 -0.4490 1.2290 1.000 1.000
51 ALA N 51 ALA HN -21585.20 0.6800 1.3174 -0.6374 1.000 1.000
52 GLU N 52 GLU HN -21585.20 7.6000 2.4579 5.1421 1.000 1.000
53 GLY N 53 GLY HN -21585.20 7.4400 7.0051 0.4349 1.000 1.000
54 TRP NE1 54 TRP HE1 -23645.17 6.5400 7.4148 -0.8748 1.000 1.000
54 TRP N 54 TRP HN -21585.20 -14.4400 -12.0731 -2.3669 1.000 1.000
56 GLN N 56 GLN HN -21585.20 0.3300 1.0351 -0.7051 1.000 1.000
58 ARG N 58 ARG HN -21585.20 3.6000 6.3002 -2.7002 1.000 1.000
59 ASP N 59 ASP HN -21585.20 -5.0500 -5.7197 0.6697 1.000 1.000
59 ASP N 59 ASP HN -21585.20 -3.2500 -5.7197 2.4697 1.000 1.000
60 GLN N 60 GLN HN -21585.20 8.1300 3.7033 4.4267 1.000 1.000
61 VAL N 61 VAL HN -21585.20 -5.5900 -2.9999 -2.5901 1.000 1.000
61 VAL N 61 VAL HN -21585.20 -5.5100 -2.9999 -2.5101 1.000 1.000
62 ILE N 62 ILE HN -21585.20 -16.5900 -11.5875 -5.0025 1.000 1.000
63 GLU N 63 GLU HN -21585.20 -5.9500 -8.0044 2.0544 1.000 1.000
64 ASP N 64 ASP HN -21585.20 -16.1000 -13.1016 -2.9984 1.000 1.000
66 CYS N 66 CYS HN -21585.20 2.9000 -1.6930 4.5930 1.000 1.000
67 PHE N 67 PHE HN -21585.20 1.3900 0.2278 1.1622 1.000 1.000
68 ARG N 68 ARG HN -21585.20 -0.4600 -1.2296 0.7696 1.000 1.000
69 GLU N 69 GLU HN -21585.20 -0.7400 1.1142 -1.8542 1.000 1.000
70 HIS N 70 HIS HN -21585.20 -1.9000 1.0876 -2.9876 1.000 1.000
71 TRP NE1 71 TRP HE1 -23626.61 -13.0700 -13.0836 0.0136 1.000 1.000
72 VAL N 72 VAL HN -21585.20 -0.1600 -1.5715 1.4115 1.000 1.000
72 VAL N 72 VAL HN -21585.20 -2.4100 -1.5715 -0.8385 1.000 1.000
73 GLU N 73 GLU HN -21585.20 0.9000 -6.7877 7.6877 1.000 1.000
74 ALA N 74 ALA HN -21585.20 -9.8800 -6.8290 -3.0510 1.000 1.000
75 TYR N 75 TYR HN -21585.20 0.1900 -1.8006 1.9906 1.000 1.000
76 ARG N 76 ARG HN -21585.20 -2.9200 -3.5018 0.5818 1.000 1.000
76 ARG N 76 ARG HN -21585.20 -2.2200 -3.5018 1.2818 1.000 1.000
78 GLY N 78 GLY HN -21585.20 8.0300 5.2768 2.7532 1.000 1.000
79 ARG N 79 ARG HN -21585.20 12.8200 10.3032 2.5168 1.000 1.000
80 ILE N 80 ILE HN -21585.20 2.9000 5.7431 -2.8431 1.000 1.000
81 GLN N 81 GLN HN -21585.20 1.0700 1.7473 -0.6773 1.000 1.000
81 GLN N 81 GLN HN -21585.20 0.4900 1.7473 -1.2573 1.000 1.000
82 ALA N 82 ALA HN -21585.20 1.7400 2.6295 -0.8895 1.000 1.000
83 THR N 83 THR HN -21585.20 -0.2500 1.1222 -1.3722 1.000 1.000
84 THR N 84 THR HN -21585.20 7.6500 2.2701 5.3799 1.000 1.000
85 ASP N 85 ASP HN -21585.20 4.3600 1.8865 2.4735 1.000 1.000
87 PHE N 87 PHE HN -21585.20 9.9300 6.3298 3.6002 1.000 1.000
88 LYS N 88 LYS HN -21585.20 -12.5800 -11.6671 -0.9129 1.000 1.000
89 ALA N 89 ALA HN -21585.20 4.2400 3.7920 0.4480 1.000 1.000
90 GLY N 90 GLY HN -21585.20 -1.9000 0.1053 -2.0053 1.000 1.000
91 LEU N 91 LEU HN -21585.20 9.7000 8.1102 1.5898 1.000 1.000
92 THR N 92 THR HN -21585.20 -9.3100 -6.9100 -2.4000 1.000 1.000
95 HIS N 95 HIS HN -21585.20 -2.8000 -0.3115 -2.4885 1.000 1.000
96 LEU N 96 LEU HN -21585.20 0.0200 -4.1165 4.1365 1.000 1.000
97 ASN N 97 ASN HN -21585.20 1.8700 2.0411 -0.1711 1.000 1.000
98 GLN N 98 GLN HN -21585.20 3.6500 2.0990 1.5510 1.000 1.000
98 GLN N 98 GLN HN -21585.20 4.8000 2.0990 2.7010 1.000 1.000
99 LEU N 99 LEU HN -21585.20 -5.6900 -7.7951 2.1051 1.000 1.000
99 LEU N 99 LEU HN -21585.20 -8.8100 -7.7951 -1.0149 1.000 1.000
102 LEU N 102 LEU HN -21585.20 -1.3000 1.5835 -2.8835 1.000 1.000
102 LEU N 102 LEU HN -21585.20 -0.7000 1.5835 -2.2835 1.000 1.000
103 LYS N 103 LYS HN -21585.20 -5.9000 -0.9341 -4.9659 1.000 1.000
104 VAL N 104 VAL HN -21585.20 10.5000 10.9413 -0.4413 1.000 1.000
104 VAL N 104 VAL HN -21585.20 9.7800 10.9413 -1.1613 1.000 1.000
105 ARG N 105 ARG HN -21585.20 -9.6000 -11.0042 1.4042 1.000 1.000
107 ASN N 107 ASN HN -21585.20 1.4300 -0.5213 1.9513 1.000 1.000
107 ASN N 107 ASN HN -21585.20 2.7200 -0.5213 3.2413 1.000 1.000
108 LEU N 108 LEU HN -21585.20 3.1200 3.2219 -0.1019 1.000 1.000
109 VAL N 109 VAL HN -21585.20 1.7400 2.0876 -0.3476 1.000 1.000
109 VAL N 109 VAL HN -21585.20 3.5600 2.0876 1.4724 1.000 1.000
110 VAL N 110 VAL HN -21585.20 3.8800 3.1250 0.7550 1.000 1.000
112 MET N 112 MET HN -21585.20 -4.0400 -3.9707 -0.0693 1.000 1.000
113 VAL N 113 VAL HN -21585.20 6.3300 7.4912 -1.1612 1.000 1.000
114 ILE N 114 ILE HN -21585.20 -3.8800 -3.1538 -0.7262 1.000 1.000
115 ASP N 115 ASP HN -21585.20 0.1800 4.4447 -4.2647 1.000 1.000
116 ASP N 116 ASP HN -21585.20 7.5800 8.3820 -0.8020 1.000 1.000
117 GLN N 117 GLN HN -21585.20 -3.9700 -0.7689 -3.2011 1.000 1.000
118 LEU N 118 LEU HN -21585.20 3.3300 1.5601 1.7699 1.000 1.000
119 PHE N 119 PHE HN -21585.20 2.9100 2.1810 0.7290 1.000 1.000
120 GLY N 120 GLY HN -21585.20 3.0900 1.9486 1.1414 1.000 1.000
121 LEU N 121 LEU HN -21585.20 0.8400 3.2312 -2.3912 1.000 1.000
121 LEU N 121 LEU HN -21585.20 2.2100 3.2312 -1.0212 1.000 1.000
122 LEU N 122 LEU HN -21585.20 2.5300 1.9307 0.5993 1.000 1.000
123 ILE N 123 ILE HN -21585.20 5.7600 4.7034 1.0566 1.000 1.000
124 ALA N 124 ALA HN -21585.20 3.4100 2.7175 0.6925 1.000 1.000
125 HIS N 125 HIS HN -21585.20 -4.3300 -2.7366 -1.5934 1.000 1.000
125 HIS N 125 HIS HN -21585.20 -3.2800 -2.7366 -0.5434 1.000 1.000
126 GLN N 126 GLN HN -21585.20 1.3500 0.3823 0.9677 1.000 1.000
126 GLN N 126 GLN HN -21585.20 -1.0800 0.3823 -1.4623 1.000 1.000
131 ARG N 131 ARG HN -21585.20 9.8600 4.6028 5.2572 1.000 1.000
132 GLN N 132 GLN HN -21585.20 11.0300 7.5211 3.5089 1.000 1.000
133 TRP N 133 TRP HN -21585.20 1.7200 1.8773 -0.1573 1.000 1.000
133 TRP N 133 TRP HN -21585.20 0.7900 1.8773 -1.0873 1.000 1.000
134 GLN N 134 GLN HN -21585.20 1.5200 1.6692 -0.1492 1.000 1.000
135 GLU N 135 GLU HN -21585.20 6.0300 4.9385 1.0915 1.000 1.000
136 ILE N 136 ILE HN -21585.20 3.6200 6.1625 -2.5425 1.000 1.000
137 GLU N 137 GLU HN -21585.20 -5.9200 -1.9422 -3.9778 1.000 1.000
138 ILE N 138 ILE HN -21585.20 5.3200 4.5906 0.7294 1.000 1.000
139 ASP N 139 ASP HN -21585.20 3.7900 7.5584 -3.7684 1.000 1.000
140 GLN N 140 GLN HN -21585.20 1.9000 2.3235 -0.4235 1.000 1.000
141 PHE N 141 PHE HN -21585.20 -0.8200 0.6544 -1.4744 1.000 1.000
142 SER N 142 SER HN -21585.20 7.9700 8.1318 -0.1618 1.000 1.000
143 GLU N 143 GLU HN -21585.20 9.5400 8.1297 1.4103 1.000 1.000
144 LEU N 144 LEU HN -21585.20 -0.6200 -3.2642 2.6442 1.000 1.000
145 ALA N 145 ALA HN -21585.20 1.3300 2.4934 -1.1634 1.000 1.000
146 SER N 146 SER HN -21585.20 9.7600 7.7745 1.9855 1.000 1.000
148 GLY N 148 GLY HN -21585.20 -2.5100 -2.8661 0.3561 1.000 1.000
149 SER N 149 SER HN -21585.20 3.7900 1.3629 2.4271 1.000 1.000
150 LEU N 150 LEU HN -21585.20 12.2600 6.8212 5.4388 1.000 1.000
151 VAL N 151 VAL HN -21585.20 -0.4900 -0.9375 0.4475 1.000 1.000
155 LEU N 155 LEU HN -21585.20 3.4600 -2.8163 6.2763 1.000 1.000
164 SER N 164 SER HN -21585.20 1.0000 1.7676 -0.7676 1.000 1.000