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

  3.7100  -9.7884   4
-10.3600  -3.9102   5
  3.3000  10.7730   9
  2.8600   6.0313  13
  1.2200   2.0480  14
 10.0900   8.6091  16
  5.3200   3.3557  17
 10.1000   9.7902  19
 10.2600   7.6197  20
  2.6100   1.0807  21
  9.3500   3.4757  22
 12.1200  10.4106  23
  7.4300   6.2506  24
  5.6300   3.8075  25
 12.0300   8.6325  26
 12.5900  10.1204  27
 -7.5900  -7.5696  28
 -6.5400  -7.4396  29
 -3.3200  -0.4482  30
  1.7300   5.1007  31
  2.6400   1.8305  32
  1.3800   1.8030  33
  4.6300   3.0526  34
  4.3500   4.4400  35
  1.4600   0.7901  36
 -5.4900  -4.1575  37
-15.1900 -13.0613  38
  5.2600   1.8847  39
  2.1400  -0.9975  40
-13.8100 -11.3964  41
  0.4600   4.1175  42
 -0.3900   4.1175  42
  2.8900  -7.6839  44
 -9.6600 -10.1612  45
  3.4600   3.2271  46
 -3.2300  -2.6598  47
  0.6300  -1.3254  48
 -1.0400   1.9827  49
  0.7800  -0.4490  50
  0.6800   1.3174  51
  7.6000   2.4579  52
  7.4400   7.0051  53
  6.5400   7.4148  54
-14.4400 -12.0731  54
  0.3300   1.0351  56
  3.6000   6.3002  58
 -5.0500  -5.7197  59
 -3.2500  -5.7197  59
  8.1300   3.7033  60
 -5.5900  -2.9999  61
 -5.5100  -2.9999  61
-16.5900 -11.5875  62
 -5.9500  -8.0044  63
-16.1000 -13.1016  64
  2.9000  -1.6930  66
  1.3900   0.2278  67
 -0.4600  -1.2296  68
 -0.7400   1.1142  69
 -1.9000   1.0876  70
-13.0700 -13.0836  71
 -0.1600  -1.5715  72
 -2.4100  -1.5715  72
  0.9000  -6.7877  73
 -9.8800  -6.8290  74
  0.1900  -1.8006  75
 -2.9200  -3.5018  76
 -2.2200  -3.5018  76
  8.0300   5.2768  78
 12.8200  10.3032  79
  2.9000   5.7431  80
  1.0700   1.7473  81
  0.4900   1.7473  81
  1.7400   2.6295  82
 -0.2500   1.1222  83
  7.6500   2.2701  84
  4.3600   1.8865  85
  9.9300   6.3298  87
-12.5800 -11.6671  88
  4.2400   3.7920  89
 -1.9000   0.1053  90
  9.7000   8.1102  91
 -9.3100  -6.9100  92
 -2.8000  -0.3115  95
  0.0200  -4.1165  96
  1.8700   2.0411  97
  3.6500   2.0990  98
  4.8000   2.0990  98
 -5.6900  -7.7951  99
 -8.8100  -7.7951  99
 -1.3000   1.5835 102
 -0.7000   1.5835 102
 -5.9000  -0.9341 103
 10.5000  10.9413 104
  9.7800  10.9413 104
 -9.6000 -11.0042 105
  1.4300  -0.5213 107
  2.7200  -0.5213 107
  3.1200   3.2219 108
  1.7400   2.0876 109
  3.5600   2.0876 109
  3.8800   3.1250 110
 -4.0400  -3.9707 112
  6.3300   7.4912 113
 -3.8800  -3.1538 114
  0.1800   4.4447 115
  7.5800   8.3820 116
 -3.9700  -0.7689 117
  3.3300   1.5601 118
  2.9100   2.1810 119
  3.0900   1.9486 120
  0.8400   3.2312 121
  2.2100   3.2312 121
  2.5300   1.9307 122
  5.7600   4.7034 123
  3.4100   2.7175 124
 -4.3300  -2.7366 125
 -3.2800  -2.7366 125
  1.3500   0.3823 126
 -1.0800   0.3823 126
  9.8600   4.6028 131
 11.0300   7.5211 132
  1.7200   1.8773 133
  0.7900   1.8773 133
  1.5200   1.6692 134
  6.0300   4.9385 135
  3.6200   6.1625 136
 -5.9200  -1.9422 137
  5.3200   4.5906 138
  3.7900   7.5584 139
  1.9000   2.3235 140
 -0.8200   0.6544 141
  7.9700   8.1318 142
  9.5400   8.1297 143
 -0.6200  -3.2642 144
  1.3300   2.4934 145
  9.7600   7.7745 146
 -2.5100  -2.8661 148
  3.7900   1.3629 149
 12.2600   6.8212 150
 -0.4900  -0.9375 151
  3.4600  -2.8163 155
  1.0000   1.7676 164