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 1vdb_15_A DATA FIRST_RESID 1 DATA SEQUENCE ETSEERAARL AKMSAYAAQR LAN 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 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 1 E C 0.000 176.599 176.600 -0.002 0.000 1.382 1 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 1 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 2 T N -0.362 114.192 114.554 -0.002 0.000 2.949 2 T HA 0.299 4.649 4.350 -0.001 0.000 0.287 2 T C 0.566 175.266 174.700 -0.001 0.000 1.034 2 T CA -2.201 59.898 62.100 -0.001 0.000 1.018 2 T CB 1.186 70.054 68.868 -0.001 0.000 1.135 2 T HN -0.517 7.722 8.240 -0.002 0.000 0.532 3 S N 2.214 117.914 115.700 -0.000 0.000 2.399 3 S HA -0.294 4.176 4.470 0.000 0.000 0.231 3 S C 1.729 176.329 174.600 0.000 0.000 1.022 3 S CA 2.532 60.732 58.200 0.000 0.000 0.983 3 S CB 0.015 63.215 63.200 0.001 0.000 0.803 3 S HN 0.436 8.746 8.310 -0.000 0.000 0.480 4 E N 0.787 120.987 120.200 0.000 0.000 2.118 4 E HA -0.333 4.018 4.350 0.001 0.000 0.195 4 E C 2.108 178.708 176.600 0.000 0.000 0.992 4 E CA 2.958 59.359 56.400 0.001 0.000 0.804 4 E CB -0.142 29.558 29.700 0.000 0.000 0.741 4 E HN -0.659 7.677 8.360 0.000 0.023 0.458 5 E N -1.364 118.836 120.200 -0.001 0.000 2.051 5 E HA -0.275 4.074 4.350 -0.002 0.000 0.192 5 E C 2.341 178.940 176.600 -0.001 0.000 0.991 5 E CA 2.605 59.004 56.400 -0.002 0.000 0.799 5 E CB -0.268 29.430 29.700 -0.003 0.000 0.748 5 E HN -0.671 7.572 8.360 -0.001 0.116 0.449 6 R N -1.115 119.385 120.500 -0.001 0.000 2.115 6 R HA -0.234 4.106 4.340 -0.001 0.000 0.230 6 R C 2.164 178.465 176.300 0.001 0.000 1.111 6 R CA 2.697 58.797 56.100 -0.000 0.000 0.976 6 R CB -0.016 30.285 30.300 0.000 0.000 0.870 6 R HN -0.805 7.465 8.270 -0.001 0.000 0.445 7 A N -2.106 120.716 122.820 0.002 0.000 1.969 7 A HA -0.138 4.184 4.320 0.004 0.000 0.218 7 A C 1.708 179.294 177.584 0.005 0.000 1.169 7 A CA 2.483 54.522 52.037 0.003 0.000 0.635 7 A CB -0.764 18.238 19.000 0.003 0.000 0.810 7 A HN -0.240 7.802 8.150 0.001 0.109 0.445 8 A N -2.673 120.149 122.820 0.003 0.000 2.024 8 A HA -0.283 4.040 4.320 0.006 0.000 0.220 8 A C 1.557 179.144 177.584 0.005 0.000 1.164 8 A CA 2.648 54.687 52.037 0.004 0.000 0.643 8 A CB -0.697 18.303 19.000 0.001 0.000 0.806 8 A HN -0.127 7.912 8.150 0.002 0.112 0.451 9 R N -1.631 118.871 120.500 0.003 0.000 2.073 9 R HA -0.294 4.047 4.340 0.001 0.000 0.234 9 R C 1.899 178.206 176.300 0.012 0.000 1.134 9 R CA 3.325 59.427 56.100 0.004 0.000 0.952 9 R CB -0.181 30.120 30.300 0.002 0.000 0.850 9 R HN -0.606 7.517 8.270 0.002 0.148 0.433 10 L N -2.395 118.835 121.223 0.012 0.000 2.131 10 L HA -0.286 4.064 4.340 0.018 0.000 0.210 10 L C 1.978 178.860 176.870 0.020 0.000 1.092 10 L CA 3.218 58.067 54.840 0.015 0.000 0.759 10 L CB -0.395 41.671 42.059 0.011 0.000 0.903 10 L HN -0.623 7.613 8.230 0.009 0.000 0.435 11 A N -1.895 120.935 122.820 0.017 0.000 2.021 11 A HA 0.079 4.412 4.320 0.021 0.000 0.216 11 A C 1.661 179.262 177.584 0.029 0.000 1.163 11 A CA 1.927 53.976 52.037 0.020 0.000 0.676 11 A CB -0.107 18.902 19.000 0.015 0.000 0.818 11 A HN -0.455 7.602 8.150 0.014 0.101 0.453 12 K N -0.372 120.044 120.400 0.027 0.000 2.103 12 K HA -0.243 4.099 4.320 0.036 0.000 0.204 12 K C 1.999 178.638 176.600 0.064 0.000 1.052 12 K CA 2.865 59.172 56.287 0.033 0.000 0.945 12 K CB 0.010 32.516 32.500 0.009 0.000 0.722 12 K HN 0.072 8.134 8.250 0.019 0.200 0.443 13 M N -0.938 118.698 119.600 0.060 0.000 2.132 13 M HA -0.274 4.284 4.480 0.130 0.000 0.263 13 M C 1.653 178.014 176.300 0.102 0.000 1.065 13 M CA 2.537 57.892 55.300 0.093 0.000 1.122 13 M CB -0.016 32.622 32.600 0.062 0.000 1.365 13 M HN 0.014 8.328 8.290 0.040 0.000 0.411 14 S N -0.136 115.601 115.700 0.062 0.000 2.402 14 S HA -0.286 4.206 4.470 0.036 0.000 0.229 14 S C 1.966 176.595 174.600 0.048 0.000 1.021 14 S CA 3.265 61.491 58.200 0.044 0.000 0.974 14 S CB -0.744 62.472 63.200 0.027 0.000 0.800 14 S HN -0.492 7.848 8.310 0.050 0.000 0.484 15 A N 2.329 125.190 122.820 0.067 0.000 1.929 15 A HA -0.228 4.118 4.320 0.044 0.000 0.216 15 A C 1.315 178.965 177.584 0.109 0.000 1.176 15 A CA 2.522 54.601 52.037 0.070 0.000 0.628 15 A CB -0.540 18.500 19.000 0.067 0.000 0.816 15 A HN -0.389 7.692 8.150 0.069 0.111 0.444 16 Y N -0.137 120.163 120.300 -0.000 0.000 2.293 16 Y HA -0.401 4.149 4.550 -0.000 0.000 0.291 16 Y C 1.397 177.297 175.900 -0.000 0.000 1.137 16 Y CA 2.106 60.206 58.100 -0.000 0.000 1.202 16 Y CB -0.068 38.392 38.460 -0.000 0.000 0.990 16 Y HN -0.377 8.040 8.280 0.229 0.000 0.537 17 A N -2.090 120.685 122.820 -0.075 0.000 1.975 17 A HA -0.172 3.968 4.320 -0.300 0.000 0.215 17 A C 1.410 178.931 177.584 -0.106 0.000 1.170 17 A CA 2.062 54.007 52.037 -0.153 0.000 0.656 17 A CB -0.797 18.167 19.000 -0.059 0.000 0.821 17 A HN -0.341 7.825 8.150 0.056 0.016 0.449 18 A N -1.817 120.973 122.820 -0.049 0.000 1.970 18 A HA -0.182 4.117 4.320 -0.036 0.000 0.216 18 A C 2.155 179.716 177.584 -0.039 0.000 1.170 18 A CA 2.675 54.693 52.037 -0.033 0.000 0.645 18 A CB -0.525 18.470 19.000 -0.008 0.000 0.816 18 A HN 0.114 8.068 8.150 -0.018 0.185 0.447 19 Q N -2.354 117.421 119.800 -0.042 0.000 2.212 19 Q HA -0.148 4.181 4.340 -0.019 0.000 0.199 19 Q C 1.980 177.937 176.000 -0.071 0.000 0.950 19 Q CA 2.135 57.919 55.803 -0.033 0.000 0.863 19 Q CB 0.191 28.935 28.738 0.009 0.000 0.944 19 Q HN -0.162 8.065 8.270 -0.038 0.020 0.465 20 R N -1.655 118.756 120.500 -0.148 0.000 2.048 20 R HA -0.081 4.182 4.340 -0.127 0.000 0.224 20 R C 1.571 177.801 176.300 -0.118 0.000 1.163 20 R CA 1.950 57.945 56.100 -0.174 0.000 0.956 20 R CB 0.169 30.263 30.300 -0.343 0.000 0.849 20 R HN -0.563 7.593 8.270 -0.189 0.000 0.435 21 L N -2.909 118.242 121.223 -0.120 0.000 2.068 21 L HA -0.067 4.231 4.340 -0.070 0.000 0.204 21 L C -0.194 176.644 176.870 -0.054 0.000 1.076 21 L CA 0.934 55.727 54.840 -0.078 0.000 0.753 21 L CB 0.903 42.917 42.059 -0.074 0.000 0.910 21 L HN -0.433 7.705 8.230 -0.153 0.000 0.439 22 A N -4.197 118.592 122.820 -0.051 0.000 2.846 22 A HA -0.381 4.024 4.320 -0.030 -0.103 0.287 22 A C -0.719 176.850 177.584 -0.026 0.000 1.469 22 A CA 0.312 52.329 52.037 -0.033 0.000 0.757 22 A CB -2.113 16.870 19.000 -0.028 0.000 1.033 22 A HN -0.609 7.503 8.150 -0.063 0.000 0.516 23 N N 0.000 118.684 118.700 -0.027 0.000 1.763 23 N HA 0.000 4.729 4.740 -0.019 0.000 0.220 23 N CA 0.000 53.038 53.050 -0.020 0.000 0.885 23 N CB 0.000 38.474 38.487 -0.021 0.000 1.341 23 N HN 0.000 8.361 8.380 -0.032 0.000 0.667