REMARK 94 couplings selected: Max(ResID I, ResID J) within 3 to 163. # NMRPipe/DYNAMO Dipolar Coupling Simulation. # PDB lowest_164.pdb Residues 1 to 165, 165 total. DATA N 94 DATA N_SVD 94 DATA N_PDB 1 DATA RMS 5.403 DATA Chi2 2752.525 DATA Q_FACTOR 0.900 DATA CORR_R 0.699 # 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 -8.6178e-05 -5.4170e-04 3.7120e-04 -2.4805e-04 -1.0865e-04 DATA S_XYZ -7.5312e-05 -4.9695e-04 5.7226e-04 DATA EULER_SOLUTIONS 2 DATA EULER_ANGLES 111.04 -28.56 -73.98 DATA EULER_ANGLES -68.96 -151.44 106.02 DATA ROTATION_MATRIX 1 0.242337 -0.468274 -0.849702 DATA ROTATION_MATRIX 2 -0.844198 0.329834 -0.422540 DATA ROTATION_MATRIX 3 0.478125 0.819713 -0.315385 DATA Da 2.861304e-04 DATA Dr 1.405457e-04 DATA Aa 5.722609e-04 DATA Ar 2.810915e-04 DATA Da_HN 6.176 DATA Rhombicity 0.491 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 -7.0262 7.1262 2.0800 0.48 4 VAL HA 4 VAL CA 44539.47 10.7000 5.4494 5.2506 2.0800 0.48 8 GLU HA 8 GLU CA 44539.47 5.6000 -1.1905 6.7905 2.0800 0.48 13 GLN HA 13 GLN CA 44539.47 15.3000 17.9013 -2.6013 2.0800 0.48 14 ALA HA 14 ALA CA 44539.47 2.5000 -0.7567 3.2567 2.0800 0.48 16 PHE HA 16 PHE CA 44539.47 -7.4000 -4.3336 -3.0664 2.0800 0.48 17 GLU HA 17 GLU CA 44539.47 35.0000 24.0822 10.9178 2.0800 0.48 18 THR HA 18 THR CA 44539.47 -13.7000 -10.8341 -2.8659 2.0800 0.48 19 LEU HA 19 LEU CA 44539.47 -13.8000 -3.6477 -10.1523 2.0800 0.48 20 VAL HA 20 VAL CA 44539.47 3.4000 4.4283 -1.0283 2.0800 0.48 21 ALA HA 21 ALA CA 44539.47 12.6000 13.0632 -0.4632 2.0800 0.48 22 LYS HA 22 LYS CA 44539.47 -25.0000 -7.3854 -17.6146 2.0800 0.48 24 ARG HA 24 ARG CA 44539.47 15.4000 13.0404 2.3596 2.0800 0.48 25 GLU HA 25 GLU CA 44539.47 -0.1000 -2.1790 2.0790 2.0800 0.48 26 LEU HA 26 LEU CA 44539.47 -6.8000 -7.8618 1.0618 2.0800 0.48 27 LEU HA 27 LEU CA 44539.47 -14.3000 -9.0077 -5.2923 2.0800 0.48 28 ALA HA 28 ALA CA 44539.47 -4.7000 0.6421 -5.3421 2.0800 0.48 29 CYS HA 29 CYS CA 44539.47 3.5000 0.6196 2.8804 2.0800 0.48 30 ASP HA 30 ASP CA 44539.47 -7.5000 7.2872 -14.7872 2.0800 0.48 32 VAL HA 32 VAL CA 44539.47 20.4000 7.4902 12.9098 2.0800 0.48 33 ILE HA 33 ILE CA 44539.47 3.2000 -1.3974 4.5974 2.0800 0.48 34 VAL HA 34 VAL CA 44539.47 -14.6000 -0.7226 -13.8774 2.0800 0.48 36 ALA HA 36 ALA CA 44539.47 -5.3000 -6.5342 1.2342 2.0800 0.48 38 ASP HA 38 ASP CA 44539.47 43.3000 22.7980 20.5020 2.0800 0.48 39 ASP HA 39 ASP CA 44539.47 -1.8000 -4.1810 2.3810 2.0800 0.48 40 ASN HA 40 ASN CA 44539.47 -2.0000 -8.2297 6.2297 2.0800 0.48 42 VAL HA 42 VAL CA 44539.47 -2.6000 18.1044 -20.7044 2.0800 0.48 44 THR HA 44 THR CA 44539.47 17.2000 10.4375 6.7625 2.0800 0.48 46 VAL HA 46 VAL CA 44539.47 -14.1000 -14.1898 0.0898 2.0800 0.48 47 ALA HA 47 ALA CA 44539.47 -13.5000 -3.3713 -10.1287 2.0800 0.48 49 SER HA 49 SER CA 44539.47 -11.2000 -3.7280 -7.4720 2.0800 0.48 51 ALA HA 51 ALA CA 44539.47 22.4000 21.2601 1.1399 2.0800 0.48 52 GLU HA 52 GLU CA 44539.47 -24.5000 -21.7825 -2.7175 2.0800 0.48 53 GLY HA# 53 GLY CA 44539.47 -26.5000 -17.4655 -9.0345 2.0800 0.48 55 PRO HA 55 PRO CA 44539.47 -2.5000 -4.2836 1.7836 2.0800 0.48 57 ALA HA 57 ALA CA 44539.47 13.0000 -10.3424 23.3424 2.0800 0.48 59 ASP HA 59 ASP CA 44539.47 2.6000 2.4448 0.1552 2.0800 0.48 60 GLN HA 60 GLN CA 44539.47 -8.7000 -14.4332 5.7332 2.0800 0.48 68 ARG HA 68 ARG CA 44539.47 21.3000 -1.9499 23.2499 2.0800 0.48 69 GLU HA 69 GLU CA 44539.47 -25.9000 20.9116 -46.8116 2.0800 0.48 73 GLU HA 73 GLU CA 44539.47 27.4000 8.3931 19.0069 2.0800 0.48 74 ALA HA 74 ALA CA 44539.47 0.5000 -3.3364 3.8364 2.0800 0.48 76 ARG HA 76 ARG CA 44539.47 9.2000 14.5397 -5.3397 2.0800 0.48 77 GLN HA 77 GLN CA 44539.47 27.2000 7.6399 19.5601 2.0800 0.48 78 GLY HA# 78 GLY CA 44539.47 9.0000 9.7077 -0.7077 2.0800 0.48 80 ILE HA 80 ILE CA 44539.47 -31.4000 -11.5358 -19.8642 2.0800 0.48 82 ALA HA 82 ALA CA 44539.47 -7.7000 -0.3263 -7.3737 2.0800 0.48 83 THR HA 83 THR CA 44539.47 -4.4000 -12.6508 8.2508 2.0800 0.48 84 THR HA 84 THR CA 44539.47 24.2000 15.4746 8.7254 2.0800 0.48 85 ASP HA 85 ASP CA 44539.47 -7.8000 -3.0518 -4.7482 2.0800 0.48 87 PHE HA 87 PHE CA 44539.47 -31.1000 -12.1224 -18.9776 2.0800 0.48 88 LYS HA 88 LYS CA 44539.47 25.0000 23.0478 1.9522 2.0800 0.48 89 ALA HA 89 ALA CA 44539.47 -13.1000 1.3522 -14.4522 2.0800 0.48 91 LEU HA 91 LEU CA 44539.47 -7.1000 -9.3524 2.2524 2.0800 0.48 92 THR HA 92 THR CA 44539.47 7.3000 12.5707 -5.2707 2.0800 0.48 93 GLU HA 93 GLU CA 44539.47 -13.8000 -7.3654 -6.4346 2.0800 0.48 97 ASN HA 97 ASN CA 44539.47 -19.1000 5.6070 -24.7070 2.0800 0.48 98 GLN HA 98 GLN CA 44539.47 -15.1000 -15.5161 0.4161 2.0800 0.48 101 PRO HA 101 PRO CA 44539.47 4.7000 4.7759 -0.0759 2.0800 0.48 102 LEU HA 102 LEU CA 44539.47 -1.8000 3.8654 -5.6654 2.0800 0.48 105 ARG HA 105 ARG CA 44539.47 22.1000 -9.0276 31.1276 2.0800 0.48 106 ALA HA 106 ALA CA 44539.47 1.5000 -2.8228 4.3228 2.0800 0.48 109 VAL HA 109 VAL CA 44539.47 -4.5000 -4.3944 -0.1056 2.0800 0.48 110 VAL HA 110 VAL CA 44539.47 -1.2000 -4.7152 3.5152 2.0800 0.48 112 MET HA 112 MET CA 44539.47 -3.9000 -3.0024 -0.8976 2.0800 0.48 113 VAL HA 113 VAL CA 44539.47 -16.3000 -4.1961 -12.1039 2.0800 0.48 114 ILE HA 114 ILE CA 44539.47 -3.9000 0.1360 -4.0360 2.0800 0.48 115 ASP HA 115 ASP CA 44539.47 9.8000 13.3595 -3.5595 2.0800 0.48 116 ASP HA 116 ASP CA 44539.47 -24.0000 -19.3489 -4.6511 2.0800 0.48 117 GLN HA 117 GLN CA 44539.47 4.3000 16.0983 -11.7983 2.0800 0.48 119 PHE HA 119 PHE CA 44539.47 -30.0000 -21.8691 -8.1309 2.0800 0.48 120 GLY HA# 120 GLY CA 44539.47 29.0000 11.7741 17.2259 2.0800 0.48 122 LEU HA 122 LEU CA 44539.47 -10.7000 -5.8729 -4.8271 2.0800 0.48 123 ILE HA 123 ILE CA 44539.47 -5.7000 -7.2294 1.5294 2.0800 0.48 124 ALA HA 124 ALA CA 44539.47 0.0000 -5.2354 5.2354 2.0800 0.48 127 ALA HA 127 ALA CA 44539.47 -7.8000 -8.0211 0.2211 2.0800 0.48 128 SER HA 128 SER CA 44539.47 1.9000 4.3443 -2.4443 2.0800 0.48 130 PRO HA 130 PRO CA 44539.47 -26.5000 -16.9118 -9.5882 2.0800 0.48 132 GLN HA 132 GLN CA 44539.47 -16.6000 -9.8637 -6.7363 2.0800 0.48 133 TRP HA 133 TRP CA 44539.47 -6.4000 -3.9285 -2.4715 2.0800 0.48 134 GLN HA 134 GLN CA 44539.47 7.5000 15.1643 -7.6643 2.0800 0.48 135 GLU HA 135 GLU CA 44539.47 -22.1000 -12.1141 -9.9859 2.0800 0.48 136 ILE HA 136 ILE CA 44539.47 6.5000 12.9644 -6.4644 2.0800 0.48 137 GLU HA 137 GLU CA 44539.47 21.6000 5.9589 15.6411 2.0800 0.48 138 ILE HA 138 ILE CA 44539.47 -16.2000 -6.7799 -9.4201 2.0800 0.48 139 ASP HA 139 ASP CA 44539.47 -19.4000 -13.1732 -6.2268 2.0800 0.48 140 GLN HA 140 GLN CA 44539.47 24.2000 24.8308 -0.6308 2.0800 0.48 141 PHE HA 141 PHE CA 44539.47 6.0000 -2.7925 8.7925 2.0800 0.48 142 SER HA 142 SER CA 44539.47 -16.1000 -5.2518 -10.8482 2.0800 0.48 143 GLU HA 143 GLU CA 44539.47 -8.5000 3.5964 -12.0964 2.0800 0.48 145 ALA HA 145 ALA CA 44539.47 -11.2000 -8.3471 -2.8529 2.0800 0.48 150 LEU HA 150 LEU CA 44539.47 -0.1000 -7.3410 7.2410 2.0800 0.48 159 GLU HA 159 GLU CA 44539.47 7.0000 -14.6205 21.6205 2.0800 0.48 163 ALA HA 163 ALA CA 44539.47 -2.4000 -1.7731 -0.6269 2.0800 0.48