REMARK 144 Couplings Selected. Mode: Max(ResID I, ResID J) Limits: 2 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: lowest_199.pdb Residues 1 to 700, 169 total. DATA N 144 DATA N_SVD 144 DATA N_PDB 1 DATA RMS 1.964 DATA Chi2 555.509 DATA Q_FACTOR 0.250 DATA CORR_R 0.949 # 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 2.1447e-04 -6.0329e-04 5.9706e-05 5.2275e-04 -3.0496e-04 DATA S_XYZ 1.0738e-04 6.4393e-04 -7.5131e-04 DATA EULER_SOLUTIONS 2 DATA EULER_ANGLES 22.95 -124.16 40.62 DATA EULER_ANGLES -157.05 -55.84 -139.38 DATA ROTATION_MATRIX 1 -0.426176 -0.844463 -0.324433 DATA ROTATION_MATRIX 2 -0.365577 0.488811 -0.792097 DATA ROTATION_MATRIX 3 0.827483 -0.218967 -0.517035 DATA Da -3.756545e-04 DATA Dr -1.788510e-04 DATA GMag 1.149285e-03 DATA Da_HN -8.109 DATA Rhombicity 0.476 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 2 ALA N 2 ALA HN -21585.20 0.8700 0.8625 0.0075 1.000 1.000 4 VAL N 4 VAL HN -21585.20 3.7100 3.9824 -0.2724 1.000 1.000 5 GLN N 5 GLN HN -21585.20 -10.3600 -8.7416 -1.6184 1.000 1.000 9 LEU N 9 LEU HN -21585.20 3.3000 -3.8576 7.1576 1.000 1.000 13 GLN N 13 GLN HN -21585.20 2.8600 4.3493 -1.4893 1.000 1.000 14 ALA N 14 ALA HN -21585.20 1.2200 1.6129 -0.3929 1.000 1.000 16 PHE N 16 PHE HN -21585.20 10.0900 10.8666 -0.7766 1.000 1.000 17 GLU N 17 GLU HN -21585.20 5.3200 4.1035 1.2165 1.000 1.000 19 LEU N 19 LEU HN -21585.20 10.1000 13.4769 -3.3769 1.000 1.000 20 VAL N 20 VAL HN -21585.20 10.2600 9.6253 0.6347 1.000 1.000 21 ALA N 21 ALA HN -21585.20 2.6100 2.4373 0.1727 1.000 1.000 22 LYS N 22 LYS HN -21585.20 9.3500 9.2509 0.0991 1.000 1.000 23 GLY N 23 GLY HN -21585.20 12.1200 11.5411 0.5789 1.000 1.000 24 ARG N 24 ARG HN -21585.20 7.4300 7.4302 -0.0002 1.000 1.000 25 GLU N 25 GLU HN -21585.20 5.6300 6.6758 -1.0458 1.000 1.000 26 LEU N 26 LEU HN -21585.20 12.0300 11.6174 0.4126 1.000 1.000 27 LEU N 27 LEU HN -21585.20 12.5900 12.8737 -0.2837 1.000 1.000 28 ALA N 28 ALA HN -21585.20 -7.5900 -5.7450 -1.8450 1.000 1.000 29 CYS N 29 CYS HN -21585.20 -6.5400 -5.9975 -0.5425 1.000 1.000 30 ASP N 30 ASP HN -21585.20 -3.3200 -1.0817 -2.2383 1.000 1.000 31 ARG N 31 ARG HN -21585.20 1.7300 3.1137 -1.3837 1.000 1.000 32 VAL N 32 VAL HN -21585.20 2.6400 1.7231 0.9169 1.000 1.000 33 ILE N 33 ILE HN -21585.20 1.3800 0.7848 0.5952 1.000 1.000 34 VAL N 34 VAL HN -21585.20 4.6300 2.2129 2.4171 1.000 1.000 35 TYR N 35 TYR HN -21585.20 4.3500 3.9318 0.4182 1.000 1.000 36 ALA N 36 ALA HN -21585.20 1.4600 4.1651 -2.7051 1.000 1.000 37 PHE N 37 PHE HN -21585.20 -5.4900 -5.2826 -0.2074 1.000 1.000 38 ASP N 38 ASP HN -21585.20 -15.1900 -12.3792 -2.8108 1.000 1.000 39 ASP N 39 ASP HN -21585.20 5.2600 4.6727 0.5873 1.000 1.000 40 ASN N 40 ASN HN -21585.20 2.1400 0.7677 1.3723 1.000 1.000 41 TYR N 41 TYR HN -21585.20 -13.8100 -13.0130 -0.7970 1.000 1.000 42 VAL N 42 VAL HN -21585.20 0.4600 0.2774 0.1826 1.000 1.000 42 VAL N 42 VAL HN -21585.20 -0.3900 0.2774 -0.6674 1.000 1.000 44 THR N 44 THR HN -21585.20 2.8900 1.0170 1.8730 1.000 1.000 45 VAL N 45 VAL HN -21585.20 -9.6600 -10.0999 0.4399 1.000 1.000 46 VAL N 46 VAL HN -21585.20 3.4600 4.6691 -1.2091 1.000 1.000 47 ALA N 47 ALA HN -21585.20 -3.2300 -3.1316 -0.0984 1.000 1.000 48 GLU N 48 GLU HN -21585.20 0.6300 0.8539 -0.2239 1.000 1.000 49 SER N 49 SER HN -21585.20 -1.0400 -0.1454 -0.8946 1.000 1.000 50 VAL N 50 VAL HN -21585.20 0.7800 1.8110 -1.0310 1.000 1.000 51 ALA N 51 ALA HN -21585.20 0.6800 0.4568 0.2232 1.000 1.000 52 GLU N 52 GLU HN -21585.20 7.6000 6.8892 0.7108 1.000 1.000 53 GLY N 53 GLY HN -21585.20 7.4400 7.3587 0.0813 1.000 1.000 54 TRP NE1 54 TRP HE1 -25829.83 6.5400 6.9306 -0.3906 1.000 1.000 54 TRP N 54 TRP HN -21585.20 -14.4400 -13.1427 -1.2973 1.000 1.000 56 GLN N 56 GLN HN -21585.20 0.3300 0.7779 -0.4479 1.000 1.000 58 ARG N 58 ARG HN -21585.20 3.6000 2.4414 1.1586 1.000 1.000 59 ASP N 59 ASP HN -21585.20 -5.0500 -6.3677 1.3177 1.000 1.000 59 ASP N 59 ASP HN -21585.20 -3.2500 -6.3677 3.1177 1.000 1.000 60 GLN N 60 GLN HN -21585.20 8.1300 5.8920 2.2380 1.000 1.000 61 VAL N 61 VAL HN -21585.20 -5.5900 -5.7717 0.1817 1.000 1.000 61 VAL N 61 VAL HN -21585.20 -5.5100 -5.7717 0.2617 1.000 1.000 62 ILE N 62 ILE HN -21585.20 -16.5900 -14.7989 -1.7911 1.000 1.000 63 GLU N 63 GLU HN -21585.20 -5.9500 -5.4787 -0.4713 1.000 1.000 64 ASP N 64 ASP HN -21585.20 -16.1000 -14.8992 -1.2008 1.000 1.000 66 CYS N 66 CYS HN -21585.20 2.9000 1.5434 1.3566 1.000 1.000 67 PHE N 67 PHE HN -21585.20 1.3900 2.8916 -1.5016 1.000 1.000 68 ARG N 68 ARG HN -21585.20 -0.4600 -0.8277 0.3677 1.000 1.000 69 GLU N 69 GLU HN -21585.20 -0.7400 0.9713 -1.7113 1.000 1.000 70 HIS N 70 HIS HN -21585.20 -1.9000 4.7208 -6.6208 1.000 1.000 71 TRP NE1 71 TRP HE1 -25823.00 -13.0700 -8.9476 -4.1223 1.000 1.000 72 VAL N 72 VAL HN -21585.20 -0.1600 1.2213 -1.3813 1.000 1.000 72 VAL N 72 VAL HN -21585.20 -2.4100 1.2213 -3.6313 1.000 1.000 73 GLU N 73 GLU HN -21585.20 0.9000 -4.2568 5.1568 1.000 1.000 74 ALA N 74 ALA HN -21585.20 -9.8800 -11.5333 1.6533 1.000 1.000 75 TYR N 75 TYR HN -21585.20 0.1900 -0.5395 0.7295 1.000 1.000 76 ARG N 76 ARG HN -21585.20 -2.9200 -3.1212 0.2012 1.000 1.000 76 ARG N 76 ARG HN -21585.20 -2.2200 -3.1212 0.9012 1.000 1.000 78 GLY N 78 GLY HN -21585.20 8.0300 5.9835 2.0465 1.000 1.000 79 ARG N 79 ARG HN -21585.20 12.8200 13.6531 -0.8331 1.000 1.000 80 ILE N 80 ILE HN -21585.20 2.9000 2.5938 0.3062 1.000 1.000 81 GLN N 81 GLN HN -21585.20 1.0700 1.3898 -0.3198 1.000 1.000 81 GLN N 81 GLN HN -21585.20 0.4900 1.3898 -0.8998 1.000 1.000 82 ALA N 82 ALA HN -21585.20 1.7400 1.0506 0.6894 1.000 1.000 83 THR N 83 THR HN -21585.20 -0.2500 -0.9975 0.7475 1.000 1.000 84 THR N 84 THR HN -21585.20 7.6500 4.7770 2.8730 1.000 1.000 85 ASP N 85 ASP HN -21585.20 4.3600 2.9460 1.4140 1.000 1.000 86 ILE N 86 ILE HN -21585.20 -4.4000 1.4985 -5.8985 1.000 1.000 87 PHE N 87 PHE HN -21585.20 9.9300 7.5964 2.3336 1.000 1.000 88 LYS N 88 LYS HN -21585.20 -12.5800 -12.4710 -0.1090 1.000 1.000 89 ALA N 89 ALA HN -21585.20 4.2400 2.3597 1.8803 1.000 1.000 90 GLY N 90 GLY HN -21585.20 -1.9000 2.3858 -4.2858 1.000 1.000 91 LEU N 91 LEU HN -21585.20 9.7000 8.8187 0.8813 1.000 1.000 92 THR N 92 THR HN -21585.20 -9.3100 -7.8993 -1.4107 1.000 1.000 95 HIS N 95 HIS HN -21585.20 -2.8000 1.3561 -4.1561 1.000 1.000 96 LEU N 96 LEU HN -21585.20 0.0200 -4.1368 4.1568 1.000 1.000 97 ASN N 97 ASN HN -21585.20 1.8700 1.5076 0.3624 1.000 1.000 98 GLN N 98 GLN HN -21585.20 3.6500 1.3527 2.2973 1.000 1.000 98 GLN N 98 GLN HN -21585.20 4.8000 1.3527 3.4473 1.000 1.000 99 LEU N 99 LEU HN -21585.20 -5.6900 -7.1126 1.4226 1.000 1.000 99 LEU N 99 LEU HN -21585.20 -8.8100 -7.1126 -1.6974 1.000 1.000 102 LEU N 102 LEU HN -21585.20 -1.3000 1.1731 -2.4731 1.000 1.000 102 LEU N 102 LEU HN -21585.20 -0.7000 1.1731 -1.8731 1.000 1.000 103 LYS N 103 LYS HN -21585.20 -5.9000 -2.1238 -3.7762 1.000 1.000 104 VAL N 104 VAL HN -21585.20 10.5000 8.4754 2.0246 1.000 1.000 104 VAL N 104 VAL HN -21585.20 9.7800 8.4754 1.3046 1.000 1.000 105 ARG N 105 ARG HN -21585.20 -9.6000 -4.0751 -5.5249 1.000 1.000 107 ASN N 107 ASN HN -21585.20 1.4300 5.2743 -3.8443 1.000 1.000 107 ASN N 107 ASN HN -21585.20 2.7200 5.2743 -2.5543 1.000 1.000 108 LEU N 108 LEU HN -21585.20 3.1200 5.8535 -2.7335 1.000 1.000 109 VAL N 109 VAL HN -21585.20 1.7400 2.1899 -0.4499 1.000 1.000 109 VAL N 109 VAL HN -21585.20 3.5600 2.1899 1.3701 1.000 1.000 110 VAL N 110 VAL HN -21585.20 3.8800 3.9272 -0.0472 1.000 1.000 112 MET N 112 MET HN -21585.20 -4.0400 -2.3445 -1.6955 1.000 1.000 113 VAL N 113 VAL HN -21585.20 6.3300 7.3092 -0.9792 1.000 1.000 114 ILE N 114 ILE HN -21585.20 -3.8800 -3.1985 -0.6815 1.000 1.000 115 ASP N 115 ASP HN -21585.20 0.1800 1.1917 -1.0117 1.000 1.000 116 ASP N 116 ASP HN -21585.20 7.5800 9.7140 -2.1340 1.000 1.000 117 GLN N 117 GLN HN -21585.20 -3.9700 -3.4591 -0.5109 1.000 1.000 118 LEU N 118 LEU HN -21585.20 3.3300 1.8692 1.4608 1.000 1.000 119 PHE N 119 PHE HN -21585.20 2.9100 4.1579 -1.2479 1.000 1.000 120 GLY N 120 GLY HN -21585.20 3.0900 2.1384 0.9516 1.000 1.000 121 LEU N 121 LEU HN -21585.20 0.8400 2.8841 -2.0441 1.000 1.000 121 LEU N 121 LEU HN -21585.20 2.2100 2.8841 -0.6741 1.000 1.000 122 LEU N 122 LEU HN -21585.20 2.5300 2.3922 0.1378 1.000 1.000 123 ILE N 123 ILE HN -21585.20 5.7600 6.6126 -0.8526 1.000 1.000 124 ALA N 124 ALA HN -21585.20 3.4100 2.0749 1.3351 1.000 1.000 125 HIS N 125 HIS HN -21585.20 -4.3300 -2.9707 -1.3593 1.000 1.000 125 HIS N 125 HIS HN -21585.20 -3.2800 -2.9707 -0.3093 1.000 1.000 126 GLN N 126 GLN HN -21585.20 1.3500 -1.4952 2.8452 1.000 1.000 126 GLN N 126 GLN HN -21585.20 -1.0800 -1.4952 0.4152 1.000 1.000 131 ARG N 131 ARG HN -21585.20 9.8600 9.0542 0.8058 1.000 1.000 132 GLN N 132 GLN HN -21585.20 11.0300 10.6148 0.4152 1.000 1.000 133 TRP N 133 TRP HN -21585.20 1.7200 1.4225 0.2975 1.000 1.000 133 TRP N 133 TRP HN -21585.20 0.7900 1.4225 -0.6325 1.000 1.000 134 GLN N 134 GLN HN -21585.20 1.5200 1.1926 0.3274 1.000 1.000 135 GLU N 135 GLU HN -21585.20 6.0300 5.8578 0.1722 1.000 1.000 136 ILE N 136 ILE HN -21585.20 3.6200 3.5892 0.0308 1.000 1.000 137 GLU N 137 GLU HN -21585.20 -5.9200 -5.2896 -0.6304 1.000 1.000 138 ILE N 138 ILE HN -21585.20 5.3200 5.1252 0.1948 1.000 1.000 139 ASP N 139 ASP HN -21585.20 3.7900 6.5497 -2.7597 1.000 1.000 140 GLN N 140 GLN HN -21585.20 1.9000 2.0090 -0.1090 1.000 1.000 141 PHE N 141 PHE HN -21585.20 -0.8200 0.0209 -0.8409 1.000 1.000 142 SER N 142 SER HN -21585.20 7.9700 8.0805 -0.1105 1.000 1.000 143 GLU N 143 GLU HN -21585.20 9.5400 7.8848 1.6552 1.000 1.000 144 LEU N 144 LEU HN -21585.20 -0.6200 0.4752 -1.0952 1.000 1.000 145 ALA N 145 ALA HN -21585.20 1.3300 1.6236 -0.2936 1.000 1.000 146 SER N 146 SER HN -21585.20 9.7600 10.4326 -0.6726 1.000 1.000 148 GLY N 148 GLY HN -21585.20 -2.5100 -2.9718 0.4618 1.000 1.000 149 SER N 149 SER HN -21585.20 3.7900 4.8880 -1.0980 1.000 1.000 150 LEU N 150 LEU HN -21585.20 12.2600 9.9074 2.3526 1.000 1.000 151 VAL N 151 VAL HN -21585.20 -0.4900 -0.0224 -0.4676 1.000 1.000 155 LEU N 155 LEU HN -21585.20 3.4600 3.1240 0.3360 1.000 1.000 164 SER N 164 SER HN -21585.20 1.0000 -3.1104 4.1104 1.000 1.000