REMARK 94 couplings selected: Max(ResID I, ResID J) within 3 to 163. # NMRPipe/DYNAMO Dipolar Coupling Simulation. # PDB xray_h.pdb Residues 3 to 999, 169 total. DATA N 94 DATA N_SVD 94 DATA N_PDB 1 DATA RMS 3.048 DATA Chi2 875.970 DATA Q_FACTOR 0.412 DATA CORR_R 0.922 # 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 -1.7993e-05 -7.5538e-04 -3.3307e-04 1.0742e-04 4.1725e-04 DATA S_XYZ -7.9492e-05 -6.1959e-04 6.9908e-04 DATA EULER_SOLUTIONS 2 DATA EULER_ANGLES 61.48 12.74 -127.08 DATA EULER_ANGLES -118.52 167.26 52.92 DATA ROTATION_MATRIX 1 -0.588078 0.264074 -0.764480 DATA ROTATION_MATRIX 2 -0.778169 -0.442411 0.445786 DATA ROTATION_MATRIX 3 -0.220494 0.857051 0.465666 DATA Da 3.495408e-04 DATA Dr 1.800328e-04 DATA Aa 6.990816e-04 DATA Ar 3.600656e-04 DATA Da_HN 7.545 DATA Rhombicity 0.515 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 -9.1165 9.2165 2.0800 0.48 4 VAL HA 4 VAL CA 44539.47 10.7000 26.6775 -15.9775 2.0800 0.48 8 GLU HA 8 GLU CA 44539.47 5.6000 6.9217 -1.3217 2.0800 0.48 13 GLN HA 13 GLN CA 44539.47 15.3000 22.6901 -7.3901 2.0800 0.48 14 ALA HA 14 ALA CA 44539.47 2.5000 -0.3893 2.8893 2.0800 0.48 16 PHE HA 16 PHE CA 44539.47 -7.4000 -3.5915 -3.8085 2.0800 0.48 17 GLU HA 17 GLU CA 44539.47 35.0000 30.3590 4.6410 2.0800 0.48 18 THR HA 18 THR CA 44539.47 -13.7000 -11.6744 -2.0256 2.0800 0.48 19 LEU HA 19 LEU CA 44539.47 -13.8000 -8.6057 -5.1943 2.0800 0.48 20 VAL HA 20 VAL CA 44539.47 3.4000 7.0306 -3.6306 2.0800 0.48 21 ALA HA 21 ALA CA 44539.47 12.6000 18.3303 -5.7303 2.0800 0.48 22 LYS HA 22 LYS CA 44539.47 -25.0000 -15.8675 -9.1325 2.0800 0.48 24 ARG HA 24 ARG CA 44539.47 15.4000 16.5367 -1.1367 2.0800 0.48 25 GLU HA 25 GLU CA 44539.47 -0.1000 0.1877 -0.2877 2.0800 0.48 26 LEU HA 26 LEU CA 44539.47 -6.8000 -1.7794 -5.0206 2.0800 0.48 27 LEU HA 27 LEU CA 44539.47 -14.3000 -14.7802 0.4802 2.0800 0.48 28 ALA HA 28 ALA CA 44539.47 -4.7000 -1.8597 -2.8403 2.0800 0.48 29 CYS HA 29 CYS CA 44539.47 3.5000 0.6942 2.8058 2.0800 0.48 30 ASP HA 30 ASP CA 44539.47 -7.5000 -3.6394 -3.8606 2.0800 0.48 32 VAL HA 32 VAL CA 44539.47 20.4000 8.5807 11.8193 2.0800 0.48 33 ILE HA 33 ILE CA 44539.47 3.2000 7.1324 -3.9324 2.0800 0.48 34 VAL HA 34 VAL CA 44539.47 -14.6000 -10.8851 -3.7149 2.0800 0.48 36 ALA HA 36 ALA CA 44539.47 -5.3000 -1.0447 -4.2553 2.0800 0.48 38 ASP HA 38 ASP CA 44539.47 43.3000 29.4425 13.8575 2.0800 0.48 39 ASP HA 39 ASP CA 44539.47 -1.8000 -11.7873 9.9873 2.0800 0.48 40 ASN HA 40 ASN CA 44539.47 -2.0000 1.3042 -3.3042 2.0800 0.48 42 VAL HA 42 VAL CA 44539.47 -2.6000 11.9341 -14.5341 2.0800 0.48 44 THR HA 44 THR CA 44539.47 17.2000 24.3564 -7.1564 2.0800 0.48 46 VAL HA 46 VAL CA 44539.47 -14.1000 -13.1133 -0.9867 2.0800 0.48 47 ALA HA 47 ALA CA 44539.47 -13.5000 -4.8050 -8.6950 2.0800 0.48 49 SER HA 49 SER CA 44539.47 -11.2000 -2.4748 -8.7252 2.0800 0.48 51 ALA HA 51 ALA CA 44539.47 22.4000 25.2957 -2.8957 2.0800 0.48 52 GLU HA 52 GLU CA 44539.47 -24.5000 -26.7434 2.2434 2.0800 0.48 53 GLY HA# 53 GLY CA 44539.47 -26.5000 -27.3149 0.8149 2.0800 0.48 55 PRO HA 55 PRO CA 44539.47 -2.5000 -6.9139 4.4139 2.0800 0.48 57 ALA HA 57 ALA CA 44539.47 13.0000 16.9025 -3.9025 2.0800 0.48 59 ASP HA 59 ASP CA 44539.47 2.6000 4.7096 -2.1096 2.0800 0.48 60 GLN HA 60 GLN CA 44539.47 -8.7000 -12.4112 3.7112 2.0800 0.48 68 ARG HA 68 ARG CA 44539.47 21.3000 29.8426 -8.5426 2.0800 0.48 69 GLU HA 69 GLU CA 44539.47 -25.9000 -20.4539 -5.4461 2.0800 0.48 73 GLU HA 73 GLU CA 44539.47 27.4000 21.5557 5.8443 2.0800 0.48 74 ALA HA 74 ALA CA 44539.47 0.5000 -2.4285 2.9285 2.0800 0.48 76 ARG HA 76 ARG CA 44539.47 9.2000 7.0722 2.1278 2.0800 0.48 77 GLN HA 77 GLN CA 44539.47 27.2000 21.0066 6.1934 2.0800 0.48 78 GLY HA# 78 GLY CA 44539.47 9.0000 3.6794 5.3206 2.0800 0.48 80 ILE HA 80 ILE CA 44539.47 -31.4000 -14.1137 -17.2863 2.0800 0.48 82 ALA HA 82 ALA CA 44539.47 -7.7000 -4.4796 -3.2204 2.0800 0.48 83 THR HA 83 THR CA 44539.47 -4.4000 -4.0907 -0.3093 2.0800 0.48 84 THR HA 84 THR CA 44539.47 24.2000 20.2969 3.9031 2.0800 0.48 85 ASP HA 85 ASP CA 44539.47 -7.8000 0.1282 -7.9282 2.0800 0.48 87 PHE HA 87 PHE CA 44539.47 -31.1000 -24.8101 -6.2899 2.0800 0.48 88 LYS HA 88 LYS CA 44539.47 25.0000 27.5565 -2.5565 2.0800 0.48 89 ALA HA 89 ALA CA 44539.47 -13.1000 -15.0185 1.9185 2.0800 0.48 91 LEU HA 91 LEU CA 44539.47 -7.1000 -4.8015 -2.2985 2.0800 0.48 92 THR HA 92 THR CA 44539.47 7.3000 12.1512 -4.8512 2.0800 0.48 93 GLU HA 93 GLU CA 44539.47 -13.8000 -19.5621 5.7621 2.0800 0.48 97 ASN HA 97 ASN CA 44539.47 -19.1000 -2.9666 -16.1334 2.0800 0.48 98 GLN HA 98 GLN CA 44539.47 -15.1000 -8.9044 -6.1956 2.0800 0.48 101 PRO HA 101 PRO CA 44539.47 4.7000 9.8045 -5.1045 2.0800 0.48 102 LEU HA 102 LEU CA 44539.47 -1.8000 0.3191 -2.1191 2.0800 0.48 105 ARG HA 105 ARG CA 44539.47 22.1000 24.6374 -2.5374 2.0800 0.48 106 ALA HA 106 ALA CA 44539.47 1.5000 5.7740 -4.2740 2.0800 0.48 109 VAL HA 109 VAL CA 44539.47 -4.5000 -2.4857 -2.0143 2.0800 0.48 110 VAL HA 110 VAL CA 44539.47 -1.2000 -0.4458 -0.7542 2.0800 0.48 112 MET HA 112 MET CA 44539.47 -3.9000 -3.2166 -0.6834 2.0800 0.48 113 VAL HA 113 VAL CA 44539.47 -16.3000 -4.9562 -11.3438 2.0800 0.48 114 ILE HA 114 ILE CA 44539.47 -3.9000 0.5236 -4.4236 2.0800 0.48 115 ASP HA 115 ASP CA 44539.47 9.8000 12.0908 -2.2908 2.0800 0.48 116 ASP HA 116 ASP CA 44539.47 -24.0000 -20.7808 -3.2192 2.0800 0.48 117 GLN HA 117 GLN CA 44539.47 4.3000 10.7713 -6.4713 2.0800 0.48 119 PHE HA 119 PHE CA 44539.47 -30.0000 -27.3930 -2.6070 2.0800 0.48 120 GLY HA# 120 GLY CA 44539.47 29.0000 11.5443 17.4557 2.0800 0.48 122 LEU HA 122 LEU CA 44539.47 -10.7000 -9.6484 -1.0516 2.0800 0.48 123 ILE HA 123 ILE CA 44539.47 -5.7000 -9.9171 4.2171 2.0800 0.48 124 ALA HA 124 ALA CA 44539.47 0.0000 -1.7402 1.7402 2.0800 0.48 127 ALA HA 127 ALA CA 44539.47 -7.8000 -3.7424 -4.0576 2.0800 0.48 128 SER HA 128 SER CA 44539.47 1.9000 2.9981 -1.0981 2.0800 0.48 130 PRO HA 130 PRO CA 44539.47 -26.5000 -26.2404 -0.2596 2.0800 0.48 132 GLN HA 132 GLN CA 44539.47 -16.6000 -12.6172 -3.9828 2.0800 0.48 133 TRP HA 133 TRP CA 44539.47 -6.4000 -1.1346 -5.2654 2.0800 0.48 134 GLN HA 134 GLN CA 44539.47 7.5000 7.6487 -0.1487 2.0800 0.48 135 GLU HA 135 GLU CA 44539.47 -22.1000 -17.3605 -4.7395 2.0800 0.48 136 ILE HA 136 ILE CA 44539.47 6.5000 11.3955 -4.8955 2.0800 0.48 137 GLU HA 137 GLU CA 44539.47 21.6000 15.8553 5.7447 2.0800 0.48 138 ILE HA 138 ILE CA 44539.47 -16.2000 -11.5750 -4.6250 2.0800 0.48 139 ASP HA 139 ASP CA 44539.47 -19.4000 -15.0881 -4.3119 2.0800 0.48 140 GLN HA 140 GLN CA 44539.47 24.2000 24.6256 -0.4256 2.0800 0.48 141 PHE HA 141 PHE CA 44539.47 6.0000 2.4657 3.5343 2.0800 0.48 142 SER HA 142 SER CA 44539.47 -16.1000 -10.0579 -6.0421 2.0800 0.48 143 GLU HA 143 GLU CA 44539.47 -8.5000 -9.1123 0.6123 2.0800 0.48 145 ALA HA 145 ALA CA 44539.47 -11.2000 -8.7690 -2.4310 2.0800 0.48 150 LEU HA 150 LEU CA 44539.47 -0.1000 -14.0198 13.9198 2.0800 0.48 159 GLU HA 159 GLU CA 44539.47 7.0000 17.0329 -10.0329 2.0800 0.48 163 ALA HA 163 ALA CA 44539.47 -2.4000 1.3644 -3.7644 2.0800 0.48