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 2bzw_1_B DATA FIRST_RESID 95 DATA SEQUENCE APPNLWAAQR YGRELRRMSD EFEGSFK 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 95 A HA 0.000 nan 4.320 nan 0.000 0.244 95 A C 0.000 177.744 177.584 0.267 0.000 1.274 95 A CA 0.000 52.173 52.037 0.227 0.000 0.836 95 A CB 0.000 19.145 19.000 0.242 0.000 0.831 96 P HA 0.265 nan 4.420 nan 0.000 0.272 96 P C -1.972 174.823 177.300 -0.840 0.000 1.223 96 P CA -1.074 61.864 63.100 -0.269 0.000 0.784 96 P CB 0.117 31.703 31.700 -0.189 0.000 0.923 97 P HA -0.234 nan 4.420 nan 0.000 0.217 97 P C 1.054 177.863 177.300 -0.817 0.000 1.148 97 P CA 1.649 63.623 63.100 -1.875 0.000 0.834 97 P CB -0.362 30.617 31.700 -1.202 0.000 0.783 98 N N 0.114 118.526 118.700 -0.480 0.000 2.519 98 N HA -0.113 4.627 4.740 0.000 0.000 0.186 98 N C 1.543 176.964 175.510 -0.149 0.000 1.062 98 N CA 0.891 53.798 53.050 -0.238 0.000 0.910 98 N CB -0.849 37.536 38.487 -0.169 0.000 0.958 98 N HN 0.312 nan 8.380 nan 0.000 0.445 99 L N -1.600 119.527 121.223 -0.160 0.000 2.766 99 L HA 0.248 4.589 4.340 0.000 0.000 0.242 99 L C 1.267 178.257 176.870 0.200 0.000 1.136 99 L CA -0.409 54.441 54.840 0.017 0.000 0.933 99 L CB -0.006 42.081 42.059 0.046 0.000 1.241 99 L HN 0.000 nan 8.230 nan 0.000 0.522 100 W N 0.704 122.010 121.300 0.011 0.000 2.425 100 W HA 0.000 4.660 4.660 0.000 0.000 0.277 100 W C 2.490 179.025 176.519 0.027 0.000 1.231 100 W CA 0.679 58.035 57.345 0.017 0.000 1.248 100 W CB -0.855 28.614 29.460 0.014 0.000 1.117 100 W HN 0.141 nan 8.180 nan 0.000 0.568 101 A N 0.582 123.546 122.820 0.240 0.000 1.898 101 A HA 0.033 4.354 4.320 0.000 0.000 0.216 101 A C 2.257 179.933 177.584 0.153 0.000 1.181 101 A CA 2.436 54.569 52.037 0.160 0.000 0.620 101 A CB -1.022 18.034 19.000 0.093 0.000 0.819 101 A HN 0.100 nan 8.150 nan 0.000 0.442 102 A N -1.033 121.859 122.820 0.120 0.000 1.969 102 A HA -0.167 4.153 4.320 0.000 0.000 0.218 102 A C 2.108 179.791 177.584 0.165 0.000 1.169 102 A CA 1.694 53.794 52.037 0.105 0.000 0.635 102 A CB -0.433 18.598 19.000 0.052 0.000 0.810 102 A HN 0.638 nan 8.150 nan 0.000 0.445 103 Q N -0.677 119.220 119.800 0.162 0.000 2.016 103 Q HA -0.110 4.230 4.340 0.000 0.000 0.200 103 Q C 2.386 178.454 176.000 0.112 0.000 0.978 103 Q CA 1.462 57.343 55.803 0.130 0.000 0.833 103 Q CB -0.094 28.716 28.738 0.120 0.000 0.895 103 Q HN 0.636 nan 8.270 nan 0.000 0.427 104 R N -0.796 119.775 120.500 0.119 0.000 2.105 104 R HA -0.199 4.141 4.340 0.000 0.000 0.239 104 R C 2.147 178.507 176.300 0.098 0.000 1.135 104 R CA 1.560 57.711 56.100 0.085 0.000 0.967 104 R CB -0.426 29.928 30.300 0.089 0.000 0.861 104 R HN 0.358 nan 8.270 nan 0.000 0.442 105 Y N 0.926 121.243 120.300 0.028 0.000 2.181 105 Y HA -0.147 4.403 4.550 0.000 0.000 0.288 105 Y C 2.351 178.258 175.900 0.012 0.000 1.146 105 Y CA 1.699 59.809 58.100 0.017 0.000 1.164 105 Y CB -0.544 37.927 38.460 0.019 0.000 0.982 105 Y HN 0.052 nan 8.280 nan 0.000 0.515 106 G N 0.106 109.028 108.800 0.204 0.000 2.418 106 G HA2 -0.304 3.656 3.960 0.000 0.000 0.217 106 G HA3 -0.304 3.656 3.960 0.000 0.000 0.217 106 G C 1.765 176.660 174.900 -0.009 0.000 1.158 106 G CA 0.841 46.003 45.100 0.103 0.000 0.771 106 G HN 0.409 nan 8.290 nan 0.000 0.545 107 R N 0.127 120.624 120.500 -0.006 0.000 2.096 107 R HA -0.060 4.280 4.340 0.000 0.000 0.235 107 R C 2.365 178.624 176.300 -0.069 0.000 1.127 107 R CA 1.621 57.704 56.100 -0.029 0.000 0.968 107 R CB -0.185 30.105 30.300 -0.018 0.000 0.861 107 R HN 0.292 nan 8.270 nan 0.000 0.440 108 E N 0.485 120.617 120.200 -0.113 0.000 2.072 108 E HA -0.139 4.211 4.350 0.000 0.000 0.190 108 E C 1.744 178.226 176.600 -0.196 0.000 0.982 108 E CA 0.673 56.982 56.400 -0.152 0.000 0.803 108 E CB -0.203 29.383 29.700 -0.189 0.000 0.755 108 E HN 0.214 nan 8.360 nan 0.000 0.453 109 L N 0.830 121.887 121.223 -0.277 0.000 2.042 109 L HA -0.140 4.200 4.340 0.000 0.000 0.210 109 L C 2.319 179.119 176.870 -0.118 0.000 1.076 109 L CA 1.784 56.478 54.840 -0.244 0.000 0.749 109 L CB -0.346 41.572 42.059 -0.236 0.000 0.893 109 L HN 0.042 nan 8.230 nan 0.000 0.432 110 R N -0.751 119.702 120.500 -0.078 0.000 2.081 110 R HA -0.160 4.180 4.340 0.000 0.000 0.235 110 R C 2.414 178.689 176.300 -0.042 0.000 1.131 110 R CA 1.625 57.701 56.100 -0.040 0.000 0.960 110 R CB -0.113 30.171 30.300 -0.026 0.000 0.856 110 R HN 0.374 nan 8.270 nan 0.000 0.436 111 R N -0.242 120.225 120.500 -0.056 0.000 2.081 111 R HA -0.091 4.249 4.340 0.000 0.000 0.235 111 R C 2.373 178.645 176.300 -0.046 0.000 1.131 111 R CA 1.962 58.033 56.100 -0.048 0.000 0.960 111 R CB -0.232 30.036 30.300 -0.053 0.000 0.856 111 R HN 0.261 nan 8.270 nan 0.000 0.436 112 M N 0.190 119.750 119.600 -0.066 0.000 2.229 112 M HA -0.093 4.387 4.480 0.000 0.000 0.264 112 M C 2.188 178.472 176.300 -0.026 0.000 1.063 112 M CA 1.662 56.925 55.300 -0.060 0.000 1.114 112 M CB -0.106 32.432 32.600 -0.104 0.000 1.387 112 M HN 0.137 nan 8.290 nan 0.000 0.420 113 S N -0.717 114.969 115.700 -0.024 0.000 2.496 113 S HA -0.039 4.431 4.470 0.000 0.000 0.224 113 S C 1.215 175.839 174.600 0.041 0.000 0.996 113 S CA 0.629 58.852 58.200 0.039 0.000 0.927 113 S CB -0.246 62.974 63.200 0.033 0.000 0.774 113 S HN 0.320 nan 8.310 nan 0.000 0.524 114 D N 1.999 122.396 120.400 -0.003 0.000 2.162 114 D HA -0.036 4.604 4.640 0.000 0.000 0.203 114 D C 1.943 178.209 176.300 -0.057 0.000 0.967 114 D CA 1.119 55.100 54.000 -0.031 0.000 0.840 114 D CB -0.296 40.487 40.800 -0.028 0.000 0.972 114 D HN 0.718 nan 8.370 nan 0.000 0.482 115 E N -0.325 119.857 120.200 -0.030 0.000 2.072 115 E HA -0.174 4.176 4.350 0.000 0.000 0.191 115 E C 2.008 178.578 176.600 -0.051 0.000 0.985 115 E CA 0.530 56.908 56.400 -0.036 0.000 0.801 115 E CB -0.285 29.410 29.700 -0.008 0.000 0.750 115 E HN 0.273 nan 8.360 nan 0.000 0.452 116 F N 1.527 121.353 119.950 -0.207 0.000 2.102 116 F HA -0.205 4.322 4.527 0.000 0.000 0.298 116 F C 2.398 177.791 175.800 -0.678 0.000 1.105 116 F CA 1.783 59.603 58.000 -0.301 0.000 1.239 116 F CB -0.018 38.868 39.000 -0.191 0.000 0.991 116 F HN 0.094 nan 8.300 nan 0.000 0.474 117 E N 0.555 120.428 120.200 -0.545 0.000 2.070 117 E HA -0.179 4.171 4.350 0.000 0.000 0.197 117 E C 2.216 178.399 176.600 -0.695 0.000 1.004 117 E CA 1.743 57.659 56.400 -0.806 0.000 0.805 117 E CB -1.099 28.449 29.700 -0.253 0.000 0.744 117 E HN 0.378 nan 8.360 nan 0.000 0.451 118 G N -0.923 107.652 108.800 -0.374 0.000 2.535 118 G HA2 -0.178 3.782 3.960 0.000 0.000 0.218 118 G HA3 -0.178 3.782 3.960 0.000 0.000 0.218 118 G C 1.507 176.258 174.900 -0.247 0.000 1.122 118 G CA 0.812 45.772 45.100 -0.233 0.000 0.769 118 G HN 0.288 nan 8.290 nan 0.000 0.549 119 S N 0.223 115.678 115.700 -0.408 0.000 2.562 119 S HA 0.268 4.738 4.470 0.000 0.000 0.221 119 S C 0.248 174.762 174.600 -0.143 0.000 0.975 119 S CA -0.298 57.731 58.200 -0.284 0.000 0.918 119 S CB -0.072 62.938 63.200 -0.316 0.000 0.772 119 S HN 0.188 nan 8.310 nan 0.000 0.531 120 F N 3.019 122.847 119.950 -0.204 0.000 2.410 120 F HA 0.340 4.867 4.527 0.000 0.000 0.334 120 F C 1.192 176.930 175.800 -0.104 0.000 1.134 120 F CA -1.961 55.934 58.000 -0.174 0.000 1.227 120 F CB 0.114 39.012 39.000 -0.170 0.000 1.194 120 F HN -0.119 nan 8.300 nan 0.000 0.571 121 K N 0.000 120.468 120.400 0.114 0.000 2.780 121 K HA 0.000 4.320 4.320 0.000 0.000 0.191 121 K CA 0.000 56.311 56.287 0.040 0.000 0.838 121 K CB 0.000 32.501 32.500 0.001 0.000 1.064 121 K HN 0.000 nan 8.250 nan 0.000 0.543