REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2vo6_1_I DATA FIRST_RESID 5 DATA SEQUENCE TTYADFIASG RTGRRNAIHD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.757 174.700 0.096 0.000 1.109 5 T CA 0.000 62.152 62.100 0.087 0.000 1.349 5 T CB 0.000 68.945 68.868 0.127 0.000 0.612 6 T N 0.678 115.291 114.554 0.098 0.000 2.788 6 T HA -0.085 4.267 4.350 0.003 0.000 0.268 6 T C 1.409 176.198 174.700 0.149 0.000 1.044 6 T CA 2.009 64.168 62.100 0.097 0.000 1.139 6 T CB -0.688 68.222 68.868 0.069 0.000 0.867 6 T HN 0.669 nan 8.240 nan 0.000 0.454 7 Y N 2.312 122.651 120.300 0.066 0.000 2.128 7 Y HA -0.112 4.439 4.550 0.002 0.000 0.284 7 Y C 2.506 178.485 175.900 0.133 0.000 1.154 7 Y CA 1.052 59.216 58.100 0.107 0.000 1.149 7 Y CB -0.740 37.761 38.460 0.069 0.000 0.976 7 Y HN 0.175 nan 8.280 nan 0.000 0.505 8 A N 0.035 122.855 122.820 -0.000 0.000 1.930 8 A HA -0.154 4.168 4.320 0.003 0.000 0.217 8 A C 1.908 179.434 177.584 -0.097 0.000 1.175 8 A CA 1.810 53.784 52.037 -0.105 0.000 0.627 8 A CB -0.734 18.287 19.000 0.035 0.000 0.815 8 A HN 0.564 nan 8.150 nan 0.000 0.443 9 D N -1.011 119.380 120.400 -0.014 0.000 2.117 9 D HA -0.117 4.525 4.640 0.003 0.000 0.198 9 D C 1.601 177.906 176.300 0.008 0.000 0.982 9 D CA 1.135 55.136 54.000 0.002 0.000 0.828 9 D CB -0.447 40.377 40.800 0.038 0.000 0.967 9 D HN 0.445 nan 8.370 nan 0.000 0.464 10 F N 1.714 121.591 119.950 -0.122 0.000 2.102 10 F HA -0.158 4.370 4.527 0.003 0.000 0.298 10 F C 2.080 177.777 175.800 -0.171 0.000 1.105 10 F CA 1.017 58.944 58.000 -0.122 0.000 1.239 10 F CB -0.196 38.745 39.000 -0.098 0.000 0.991 10 F HN -0.153 nan 8.300 nan 0.000 0.474 11 I N 0.547 120.894 120.570 -0.373 0.000 2.493 11 I HA -0.194 3.978 4.170 0.003 0.000 0.254 11 I C 2.474 178.393 176.117 -0.330 0.000 1.160 11 I CA 1.373 62.396 61.300 -0.463 0.000 1.445 11 I CB -1.983 35.706 38.000 -0.518 0.000 1.086 11 I HN 0.265 nan 8.210 nan 0.000 0.433 12 A N 0.485 123.161 122.820 -0.240 0.000 2.169 12 A HA 0.018 4.340 4.320 0.003 0.000 0.212 12 A C 1.513 179.000 177.584 -0.161 0.000 1.153 12 A CA 0.473 52.412 52.037 -0.163 0.000 0.756 12 A CB -0.346 18.591 19.000 -0.105 0.000 0.813 12 A HN 0.499 nan 8.150 nan 0.000 0.471 13 S N -1.359 114.212 115.700 -0.215 0.000 2.645 13 S HA 0.452 4.924 4.470 0.003 0.000 0.266 13 S C 1.100 175.586 174.600 -0.190 0.000 1.258 13 S CA 0.047 58.146 58.200 -0.168 0.000 0.990 13 S CB 1.196 64.311 63.200 -0.142 0.000 0.967 13 S HN 0.501 nan 8.310 nan 0.000 0.556 14 G N -0.423 108.301 108.800 -0.126 0.000 3.088 14 G HA2 0.159 4.121 3.960 0.003 0.000 0.212 14 G HA3 0.159 4.121 3.960 0.003 0.000 0.212 14 G C 0.635 175.469 174.900 -0.110 0.000 1.173 14 G CA -0.500 44.535 45.100 -0.108 0.000 0.779 14 G HN 0.691 nan 8.290 nan 0.000 0.540 15 R N 0.246 120.658 120.500 -0.147 0.000 2.776 15 R HA 0.139 4.481 4.340 0.003 0.000 0.391 15 R C 1.339 177.548 176.300 -0.152 0.000 1.116 15 R CA 0.362 56.409 56.100 -0.088 0.000 1.056 15 R CB 0.352 30.655 30.300 0.004 0.000 1.369 15 R HN 0.269 nan 8.270 nan 0.000 0.590 16 T N -3.821 110.551 114.554 -0.304 0.000 3.044 16 T HA 0.142 4.494 4.350 0.003 0.000 0.250 16 T C 1.121 175.769 174.700 -0.086 0.000 1.081 16 T CA 0.135 62.032 62.100 -0.338 0.000 1.040 16 T CB 0.634 69.180 68.868 -0.536 0.000 0.962 16 T HN 0.215 nan 8.240 nan 0.000 0.506 17 G N 0.966 109.726 108.800 -0.067 0.000 2.525 17 G HA2 0.529 4.491 3.960 0.003 0.000 0.287 17 G HA3 0.529 4.491 3.960 0.003 0.000 0.287 17 G C -0.495 174.409 174.900 0.008 0.000 1.350 17 G CA -1.259 43.828 45.100 -0.022 0.000 1.039 17 G HN 0.385 nan 8.290 nan 0.000 0.513 18 R N -0.258 120.248 120.500 0.010 0.000 2.537 18 R HA 0.204 4.546 4.340 0.003 0.000 0.280 18 R C -0.174 176.135 176.300 0.015 0.000 1.058 18 R CA 0.252 56.363 56.100 0.018 0.000 1.057 18 R CB 0.635 30.943 30.300 0.014 0.000 0.973 18 R HN 0.345 nan 8.270 nan 0.000 0.438 19 R N 2.177 122.691 120.500 0.023 0.000 2.294 19 R HA 0.210 4.552 4.340 0.003 0.000 0.319 19 R C -0.412 175.895 176.300 0.013 0.000 0.984 19 R CA -0.748 55.363 56.100 0.019 0.000 0.861 19 R CB 0.954 31.273 30.300 0.031 0.000 1.104 19 R HN 0.493 nan 8.270 nan 0.000 0.451 20 N N 1.453 120.154 118.700 0.003 0.000 2.530 20 N HA 0.125 4.867 4.740 0.003 0.000 0.273 20 N C -0.110 175.398 175.510 -0.003 0.000 1.173 20 N CA -0.081 52.969 53.050 -0.001 0.000 0.967 20 N CB 1.172 39.651 38.487 -0.015 0.000 1.109 20 N HN 0.625 nan 8.380 nan 0.000 0.453 21 A N 1.420 124.246 122.820 0.009 0.000 2.507 21 A HA 0.296 4.618 4.320 0.003 0.000 0.235 21 A C 0.493 178.055 177.584 -0.036 0.000 1.070 21 A CA -0.065 51.982 52.037 0.017 0.000 0.768 21 A CB -0.325 18.713 19.000 0.064 0.000 1.011 21 A HN 0.677 nan 8.150 nan 0.000 0.502 22 I N -0.818 119.728 120.570 -0.039 0.000 2.947 22 I HA 0.838 5.010 4.170 0.003 0.000 0.314 22 I C 0.167 176.229 176.117 -0.091 0.000 1.028 22 I CA -0.521 60.700 61.300 -0.131 0.000 1.077 22 I CB 1.761 39.717 38.000 -0.074 0.000 1.274 22 I HN 0.865 nan 8.210 nan 0.000 0.485 23 H N -0.649 118.424 119.070 0.004 0.000 2.967 23 H HA 0.410 4.967 4.556 0.002 0.000 0.318 23 H C -1.727 173.603 175.328 0.003 0.000 1.375 23 H CA -0.939 55.111 56.048 0.003 0.000 1.132 23 H CB 0.432 30.195 29.762 0.003 0.000 1.848 23 H HN 0.704 nan 8.280 nan 0.000 0.524 24 D N 0.000 120.513 120.400 0.189 0.000 0.000 24 D HA 0.000 4.642 4.640 0.003 0.000 0.000 24 D CA 0.000 54.063 54.000 0.105 0.000 0.000 24 D CB 0.000 40.840 40.800 0.066 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000