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 1bom_1_B DATA FIRST_RESID -1 DATA SEQUENCE QPQAVHTYCG RHLARTLADL CWEAGVD 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 -1 Q HA 0.000 4.421 4.340 0.136 0.000 0.214 -1 Q C 0.000 176.031 176.000 0.052 0.000 1.003 -1 Q CA 0.000 55.852 55.803 0.081 0.000 1.022 -1 Q CB 0.000 28.785 28.738 0.078 0.000 1.108 0 P HA -0.012 4.407 4.420 -0.001 0.000 0.335 0 P C 0.143 177.447 177.300 0.007 0.000 1.379 0 P CA -0.490 62.602 63.100 -0.012 0.000 0.794 0 P CB 0.540 32.207 31.700 -0.055 0.000 1.849 1 Q N -2.417 117.375 119.800 -0.013 0.000 2.187 1 Q HA -0.170 4.191 4.340 0.034 0.000 0.199 1 Q C -0.349 175.666 176.000 0.025 0.000 0.957 1 Q CA 0.987 56.798 55.803 0.013 0.000 0.857 1 Q CB 0.148 28.887 28.738 0.002 0.000 0.929 1 Q HN 0.049 8.300 8.270 -0.031 0.000 0.453 2 A N -3.031 119.742 122.820 -0.078 0.000 2.068 2 A HA 0.109 4.312 4.320 -0.195 0.000 0.274 2 A C -1.701 175.675 177.584 -0.347 0.000 0.977 2 A CA 0.459 52.404 52.037 -0.153 0.000 0.824 2 A CB 1.101 20.134 19.000 0.054 0.000 0.867 2 A HN -0.462 7.615 8.150 -0.121 0.000 0.338 3 V N 2.217 121.679 119.914 -0.754 0.000 3.051 3 V HA -0.090 3.874 4.120 -0.260 0.000 0.244 3 V C -0.145 175.712 176.094 -0.395 0.000 1.746 3 V CA 0.690 62.731 62.300 -0.432 0.000 1.010 3 V CB 0.249 31.882 31.823 -0.316 0.000 0.967 3 V HN -0.016 7.114 8.190 -1.767 0.000 0.393 4 H N 0.442 119.452 119.070 -0.100 0.000 2.362 4 H HA -0.219 4.284 4.556 -0.088 0.000 0.294 4 H C -0.249 174.914 175.328 -0.274 0.000 1.113 4 H CA 0.973 56.949 56.048 -0.120 0.000 1.253 4 H CB -0.884 28.848 29.762 -0.051 0.000 1.363 4 H HN 0.105 7.222 8.280 -1.939 0.000 0.494 5 T N -2.090 112.302 114.554 -0.270 0.000 0.542 5 T HA -0.323 2.914 4.350 -1.856 0.000 0.774 5 T C -1.493 172.468 174.700 -1.232 0.000 0.992 5 T CA 1.166 62.615 62.100 -1.084 0.000 4.076 5 T CB 0.097 68.648 68.868 -0.528 0.000 2.303 5 T HN -0.296 7.936 8.240 0.022 0.022 0.398 6 Y N -0.743 119.606 120.300 0.082 0.000 2.914 6 Y HA 0.231 4.836 4.550 0.092 0.000 0.315 6 Y C -0.715 175.242 175.900 0.095 0.000 1.345 6 Y CA -1.281 56.879 58.100 0.100 0.000 1.121 6 Y CB 1.814 40.355 38.460 0.135 0.000 1.363 6 Y HN 0.003 7.494 8.280 -1.316 0.000 0.566 7 C N -0.423 119.033 119.300 0.260 0.000 2.928 7 C HA 0.148 4.674 4.460 0.110 0.000 0.396 7 C C 0.094 175.140 174.990 0.093 0.000 1.052 7 C CA -0.305 58.792 59.018 0.131 0.000 1.251 7 C CB 0.987 28.773 27.740 0.077 0.000 1.684 7 C HN 0.581 9.038 8.230 0.378 0.000 0.501 8 G N 4.231 113.068 108.800 0.062 0.000 2.764 8 G HA2 -0.172 3.789 3.960 0.002 0.000 0.686 8 G HA3 -0.172 3.778 3.960 -0.017 0.000 0.686 8 G C -0.371 174.479 174.900 -0.084 0.000 1.258 8 G CA -0.429 44.669 45.100 -0.004 0.000 0.846 8 G HN 0.221 8.559 8.290 0.081 0.000 0.596 9 R N 2.022 122.463 120.500 -0.097 0.000 1.256 9 R HA -0.608 3.667 4.340 -0.109 0.000 0.029 9 R C 1.440 177.654 176.300 -0.143 0.000 0.960 9 R CA 2.686 58.681 56.100 -0.174 0.000 1.873 9 R CB -1.046 29.048 30.300 -0.342 0.000 0.236 9 R HN 0.520 8.757 8.270 -0.055 0.000 0.696 10 H N 0.146 119.220 119.070 0.007 0.000 2.538 10 H HA -0.202 4.297 4.556 -0.095 0.000 0.294 10 H C 1.855 177.165 175.328 -0.029 0.000 1.083 10 H CA 2.188 58.210 56.048 -0.042 0.000 1.233 10 H CB -0.501 29.261 29.762 0.001 0.000 1.360 10 H HN 0.231 8.089 8.280 -0.646 0.035 0.571 11 L N -3.933 117.357 121.223 0.112 0.000 2.408 11 L HA 0.151 4.573 4.340 0.135 0.000 0.215 11 L C 1.389 178.289 176.870 0.049 0.000 1.081 11 L CA 0.990 55.895 54.840 0.108 0.000 0.840 11 L CB -0.739 41.390 42.059 0.116 0.000 1.002 11 L HN -0.197 8.066 8.230 0.069 0.009 0.468 12 A N -0.653 122.179 122.820 0.019 0.000 2.167 12 A HA -0.126 4.204 4.320 0.017 0.000 0.214 12 A C 1.522 179.105 177.584 -0.001 0.000 1.151 12 A CA 2.463 54.504 52.037 0.006 0.000 0.735 12 A CB -0.427 18.567 19.000 -0.011 0.000 0.802 12 A HN 0.342 8.349 8.150 0.005 0.147 0.467 13 R N -3.304 117.192 120.500 -0.007 0.000 2.237 13 R HA -0.007 4.312 4.340 -0.036 0.000 0.195 13 R C 1.990 178.269 176.300 -0.035 0.000 0.956 13 R CA 1.306 57.389 56.100 -0.029 0.000 1.029 13 R CB -0.331 29.952 30.300 -0.028 0.000 0.972 13 R HN -0.343 7.866 8.270 0.003 0.063 0.493 14 T N 4.571 119.115 114.554 -0.017 0.000 2.701 14 T HA -0.255 4.069 4.350 -0.043 0.000 0.263 14 T C 1.326 176.042 174.700 0.025 0.000 1.040 14 T CA 4.402 66.498 62.100 -0.007 0.000 1.147 14 T CB -0.495 68.394 68.868 0.035 0.000 0.865 14 T HN -0.596 7.526 8.240 0.000 0.117 0.426 15 L N -2.782 118.465 121.223 0.040 0.000 2.675 15 L HA -0.029 4.349 4.340 0.062 0.000 0.238 15 L C 0.319 177.228 176.870 0.066 0.000 1.155 15 L CA 0.775 55.648 54.840 0.055 0.000 0.881 15 L CB -1.262 40.828 42.059 0.051 0.000 1.008 15 L HN -0.661 7.592 8.230 0.039 0.000 0.443 16 A N -1.858 120.990 122.820 0.046 0.000 2.229 16 A HA 0.185 4.570 4.320 0.108 0.000 0.211 16 A C 0.476 178.087 177.584 0.045 0.000 1.193 16 A CA 0.774 52.843 52.037 0.053 0.000 0.879 16 A CB 0.855 19.850 19.000 -0.008 0.000 0.911 16 A HN -0.595 7.309 8.150 0.022 0.259 0.492 17 D N -1.845 118.571 120.400 0.028 0.000 2.423 17 D HA 0.179 4.796 4.640 -0.039 0.000 0.212 17 D C 1.358 177.750 176.300 0.153 0.000 1.060 17 D CA 1.788 55.804 54.000 0.026 0.000 0.872 17 D CB 1.676 42.444 40.800 -0.053 0.000 1.012 17 D HN -0.419 7.786 8.370 0.024 0.179 0.503 18 L N -0.447 120.848 121.223 0.120 0.000 2.084 18 L HA -0.116 4.293 4.340 0.114 0.000 0.202 18 L C 1.371 178.323 176.870 0.136 0.000 1.074 18 L CA 3.726 58.635 54.840 0.116 0.000 0.757 18 L CB 0.193 42.300 42.059 0.080 0.000 0.918 18 L HN 0.164 8.448 8.230 0.089 0.000 0.444 19 C N -2.599 116.781 119.300 0.135 0.000 2.413 19 C HA -0.267 4.236 4.460 0.070 0.000 0.292 19 C C 1.390 176.459 174.990 0.131 0.000 1.435 19 C CA 3.049 62.133 59.018 0.110 0.000 1.791 19 C CB -1.749 26.054 27.740 0.104 0.000 1.784 19 C HN -0.374 7.931 8.230 0.125 0.000 0.548 20 W N -2.588 118.714 121.300 0.002 0.000 2.539 20 W HA -0.143 4.517 4.660 0.000 0.000 0.281 20 W C 0.494 177.013 176.519 0.001 0.000 1.220 20 W CA 2.841 60.186 57.345 0.000 0.000 1.332 20 W CB 0.668 30.127 29.460 -0.002 0.000 1.095 20 W HN -0.162 8.113 8.180 0.328 0.101 0.571 21 E N -3.341 117.006 120.200 0.246 0.000 2.385 21 E HA -0.164 4.270 4.350 0.139 0.000 0.194 21 E C 1.487 178.119 176.600 0.054 0.000 1.013 21 E CA 1.415 57.900 56.400 0.142 0.000 0.866 21 E CB -0.111 29.672 29.700 0.139 0.000 0.832 21 E HN -0.601 7.788 8.360 0.258 0.126 0.500 22 A N -1.361 121.486 122.820 0.045 0.000 2.167 22 A HA -0.009 4.322 4.320 0.019 0.000 0.214 22 A C -0.532 177.039 177.584 -0.022 0.000 1.151 22 A CA 1.147 53.193 52.037 0.015 0.000 0.735 22 A CB 0.654 19.668 19.000 0.024 0.000 0.802 22 A HN 0.232 8.286 8.150 0.074 0.141 0.467 23 G N -3.398 105.365 108.800 -0.061 0.000 2.496 23 G HA2 -0.130 3.762 3.960 -0.114 0.000 0.220 23 G HA3 -0.130 3.781 3.960 -0.083 0.000 0.220 23 G C -0.571 174.205 174.900 -0.206 0.000 3.253 23 G CA -0.243 44.790 45.100 -0.112 0.000 0.843 23 G HN -0.951 7.134 8.290 -0.057 0.171 0.512 24 V N -0.134 119.561 119.914 -0.365 0.000 2.736 24 V HA -0.464 3.184 4.120 -0.786 0.000 0.262 24 V C 0.020 175.888 176.094 -0.376 0.000 1.114 24 V CA 1.517 63.432 62.300 -0.641 0.000 1.133 24 V CB 0.095 31.331 31.823 -0.978 0.000 0.703 24 V HN -0.089 7.897 8.190 -0.339 0.000 0.495 25 D N 0.000 120.256 120.400 -0.239 0.000 6.856 25 D HA 0.000 4.550 4.640 -0.149 0.000 0.175 25 D CA 0.000 53.909 54.000 -0.151 0.000 0.868 25 D CB 0.000 40.736 40.800 -0.106 0.000 0.688 25 D HN 0.000 8.143 8.370 -0.222 0.094 0.683