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 3a1g_1_B DATA FIRST_RESID -2 DATA SEQUENCE GGSXERIKEL RNLXSQSRTR EILTKTTVDH XAIIKKYT 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.957 3.960 -0.006 0.000 0.244 -2 G C 0.000 174.900 174.900 0.000 0.000 0.946 -2 G CA 0.000 45.100 45.100 0.000 0.000 0.502 -1 G N 0.009 108.809 108.800 0.000 0.000 2.422 -1 G HA2 0.167 4.124 3.960 -0.006 0.000 0.218 -1 G HA3 0.167 4.124 3.960 -0.006 0.000 0.218 -1 G C 1.203 176.103 174.900 0.000 0.000 1.146 -1 G CA 1.836 46.936 45.100 0.000 0.000 0.769 -1 G HN 0.847 nan 8.290 nan 0.000 0.547 3 R N 1.226 121.727 120.500 0.001 0.000 2.090 3 R HA 0.156 4.493 4.340 -0.006 0.000 0.228 3 R C 1.798 178.099 176.300 0.001 0.000 1.110 3 R CA 1.466 57.567 56.100 0.001 0.000 0.973 3 R CB -0.371 29.929 30.300 0.001 0.000 0.869 3 R HN 0.234 nan 8.270 nan 0.000 0.440 4 I N 1.618 122.189 120.570 0.001 0.000 2.353 4 I HA -0.124 4.042 4.170 -0.006 0.000 0.248 4 I C 1.887 178.005 176.117 0.001 0.000 1.119 4 I CA 1.375 62.675 61.300 0.001 0.000 1.417 4 I CB -0.030 37.970 38.000 0.001 0.000 1.078 4 I HN 0.112 nan 8.210 nan 0.000 0.421 5 K N -0.092 120.308 120.400 0.001 0.000 2.057 5 K HA -0.254 4.062 4.320 -0.006 0.000 0.207 5 K C 2.079 178.680 176.600 0.002 0.000 1.049 5 K CA 1.804 58.092 56.287 0.001 0.000 0.931 5 K CB -0.234 32.266 32.500 0.001 0.000 0.714 5 K HN 0.407 nan 8.250 nan 0.000 0.440 6 E N 1.042 121.243 120.200 0.002 0.000 2.051 6 E HA -0.222 4.125 4.350 -0.006 0.000 0.192 6 E C 2.027 178.628 176.600 0.003 0.000 0.991 6 E CA 0.905 57.306 56.400 0.002 0.000 0.799 6 E CB -0.020 29.681 29.700 0.002 0.000 0.748 6 E HN 0.096 nan 8.360 nan 0.000 0.449 7 L N 1.488 122.712 121.223 0.002 0.000 2.012 7 L HA -0.173 4.163 4.340 -0.006 0.000 0.210 7 L C 2.441 179.312 176.870 0.003 0.000 1.073 7 L CA 1.809 56.651 54.840 0.003 0.000 0.748 7 L CB -0.656 41.404 42.059 0.002 0.000 0.891 7 L HN 0.085 nan 8.230 nan 0.000 0.431 8 R N -0.085 120.416 120.500 0.002 0.000 2.091 8 R HA -0.166 4.171 4.340 -0.006 0.000 0.238 8 R C 1.913 178.215 176.300 0.002 0.000 1.136 8 R CA 1.698 57.800 56.100 0.002 0.000 0.959 8 R CB -0.611 29.690 30.300 0.002 0.000 0.856 8 R HN 0.536 nan 8.270 nan 0.000 0.437 9 N N 0.440 119.141 118.700 0.002 0.000 2.188 9 N HA -0.119 4.618 4.740 -0.006 0.000 0.184 9 N C 0.836 176.348 175.510 0.003 0.000 1.018 9 N CA 0.508 53.560 53.050 0.003 0.000 0.858 9 N CB -0.340 38.148 38.487 0.003 0.000 0.989 9 N HN 0.034 nan 8.380 nan 0.000 0.426 13 Q N 1.320 121.122 119.800 0.004 0.000 2.337 13 Q HA 0.466 4.803 4.340 -0.006 0.000 0.266 13 Q C 0.795 176.797 176.000 0.004 0.000 1.023 13 Q CA 0.004 55.809 55.803 0.004 0.000 0.829 13 Q CB 1.924 30.664 28.738 0.004 0.000 1.306 13 Q HN 0.304 nan 8.270 nan 0.000 0.449 14 S N 2.220 117.922 115.700 0.004 0.000 2.370 14 S HA -0.271 4.196 4.470 -0.006 0.000 0.226 14 S C 1.767 176.370 174.600 0.006 0.000 1.033 14 S CA 1.416 59.619 58.200 0.005 0.000 1.011 14 S CB -0.087 63.115 63.200 0.004 0.000 0.852 14 S HN 0.616 nan 8.310 nan 0.000 0.457 15 R N 2.026 122.529 120.500 0.006 0.000 2.070 15 R HA -0.063 4.274 4.340 -0.006 0.000 0.233 15 R C 2.566 178.871 176.300 0.008 0.000 1.137 15 R CA 2.476 58.580 56.100 0.007 0.000 0.945 15 R CB -1.541 28.763 30.300 0.006 0.000 0.845 15 R HN 0.717 nan 8.270 nan 0.000 0.430 16 T N -1.421 113.137 114.554 0.008 0.000 2.821 16 T HA -0.135 4.211 4.350 -0.006 0.000 0.267 16 T C 1.974 176.679 174.700 0.009 0.000 1.046 16 T CA 1.216 63.321 62.100 0.008 0.000 1.139 16 T CB -0.410 68.463 68.868 0.008 0.000 0.871 16 T HN 0.325 nan 8.240 nan 0.000 0.454 17 R N 1.397 121.901 120.500 0.007 0.000 2.083 17 R HA -0.132 4.205 4.340 -0.006 0.000 0.237 17 R C 2.466 178.771 176.300 0.008 0.000 1.137 17 R CA 1.761 57.865 56.100 0.007 0.000 0.951 17 R CB -0.263 30.040 30.300 0.006 0.000 0.851 17 R HN 0.565 nan 8.270 nan 0.000 0.434 18 E N 0.313 120.518 120.200 0.009 0.000 2.038 18 E HA -0.227 4.119 4.350 -0.006 0.000 0.195 18 E C 2.108 178.716 176.600 0.014 0.000 1.000 18 E CA 1.794 58.201 56.400 0.011 0.000 0.803 18 E CB -0.186 29.520 29.700 0.010 0.000 0.750 18 E HN 0.427 nan 8.360 nan 0.000 0.448 19 I N 0.916 121.495 120.570 0.015 0.000 2.163 19 I HA -0.318 3.849 4.170 -0.006 0.000 0.243 19 I C 2.382 178.511 176.117 0.019 0.000 1.085 19 I CA 1.208 62.520 61.300 0.019 0.000 1.347 19 I CB -0.252 37.759 38.000 0.018 0.000 1.044 19 I HN 0.120 nan 8.210 nan 0.000 0.408 20 L N -0.004 121.228 121.223 0.014 0.000 2.156 20 L HA -0.133 4.204 4.340 -0.006 0.000 0.208 20 L C 2.695 179.571 176.870 0.010 0.000 1.095 20 L CA 1.627 56.474 54.840 0.012 0.000 0.770 20 L CB -0.799 41.266 42.059 0.009 0.000 0.914 20 L HN 0.421 nan 8.230 nan 0.000 0.439 21 T N -3.728 110.832 114.554 0.010 0.000 2.978 21 T HA -0.040 4.307 4.350 -0.006 0.000 0.262 21 T C 1.808 176.514 174.700 0.010 0.000 1.063 21 T CA 0.448 62.553 62.100 0.008 0.000 1.140 21 T CB 0.029 68.901 68.868 0.007 0.000 0.886 21 T HN 0.218 nan 8.240 nan 0.000 0.470 22 K N 0.875 121.285 120.400 0.017 0.000 2.242 22 K HA 0.135 4.451 4.320 -0.006 0.000 0.200 22 K C 0.361 176.983 176.600 0.036 0.000 1.050 22 K CA 0.473 56.774 56.287 0.024 0.000 0.981 22 K CB 0.195 32.711 32.500 0.026 0.000 0.795 22 K HN 0.248 nan 8.250 nan 0.000 0.477 23 T N 2.707 117.284 114.554 0.038 0.000 2.794 23 T HA 0.076 4.422 4.350 -0.006 0.000 0.296 23 T C 0.273 174.987 174.700 0.024 0.000 0.949 23 T CA -0.341 61.794 62.100 0.059 0.000 1.101 23 T CB 1.205 70.108 68.868 0.060 0.000 0.905 23 T HN 0.253 nan 8.240 nan 0.000 0.516 24 T N 0.202 114.751 114.554 -0.008 0.000 2.882 24 T HA 0.271 4.618 4.350 -0.006 0.000 0.287 24 T C 1.603 176.263 174.700 -0.066 0.000 1.014 24 T CA -0.906 61.137 62.100 -0.096 0.000 1.049 24 T CB 0.862 69.572 68.868 -0.264 0.000 1.001 24 T HN 0.185 nan 8.240 nan 0.000 0.525 25 V N 1.381 121.258 119.914 -0.062 0.000 2.332 25 V HA -0.162 3.954 4.120 -0.006 0.000 0.248 25 V C 2.537 178.615 176.094 -0.026 0.000 1.055 25 V CA 2.158 64.440 62.300 -0.030 0.000 1.038 25 V CB -0.802 31.004 31.823 -0.029 0.000 0.651 25 V HN 0.910 nan 8.190 nan 0.000 0.450 26 D N -1.845 118.508 120.400 -0.079 0.000 2.149 26 D HA -0.102 4.534 4.640 -0.006 0.000 0.198 26 D C 1.180 177.519 176.300 0.065 0.000 0.990 26 D CA 0.974 54.945 54.000 -0.048 0.000 0.839 26 D CB -0.223 40.499 40.800 -0.130 0.000 0.948 26 D HN 0.468 nan 8.370 nan 0.000 0.460 30 I N 0.860 121.487 120.570 0.096 0.000 2.099 30 I HA -0.264 3.902 4.170 -0.006 0.000 0.239 30 I C 2.328 178.547 176.117 0.170 0.000 1.066 30 I CA 2.156 63.534 61.300 0.131 0.000 1.324 30 I CB -0.415 37.649 38.000 0.107 0.000 1.037 30 I HN 0.403 nan 8.210 nan 0.000 0.401 31 I N 0.566 121.210 120.570 0.124 0.000 2.163 31 I HA -0.305 3.861 4.170 -0.006 0.000 0.243 31 I C 2.579 178.759 176.117 0.106 0.000 1.085 31 I CA 1.574 62.944 61.300 0.117 0.000 1.347 31 I CB -0.432 37.615 38.000 0.079 0.000 1.044 31 I HN 0.124 nan 8.210 nan 0.000 0.408 32 K N 0.624 121.061 120.400 0.063 0.000 2.103 32 K HA -0.270 4.046 4.320 -0.006 0.000 0.207 32 K C 2.190 178.778 176.600 -0.020 0.000 1.048 32 K CA 1.456 57.758 56.287 0.024 0.000 0.930 32 K CB -0.192 32.315 32.500 0.012 0.000 0.716 32 K HN 0.240 nan 8.250 nan 0.000 0.444 33 K N 0.149 120.512 120.400 -0.062 0.000 2.103 33 K HA -0.175 4.141 4.320 -0.006 0.000 0.207 33 K C 0.824 177.174 176.600 -0.418 0.000 1.048 33 K CA 1.516 57.642 56.287 -0.268 0.000 0.930 33 K CB 0.009 32.278 32.500 -0.386 0.000 0.716 33 K HN 0.175 nan 8.250 nan 0.000 0.444 34 Y N 0.340 120.640 120.300 -0.001 0.000 2.625 34 Y HA 0.194 4.740 4.550 -0.007 0.000 0.285 34 Y C 0.383 176.282 175.900 -0.002 0.000 1.168 34 Y CA -0.435 57.663 58.100 -0.003 0.000 1.250 34 Y CB 0.797 39.252 38.460 -0.007 0.000 1.130 34 Y HN -0.099 nan 8.280 nan 0.000 0.526 35 T N 0.000 114.596 114.554 0.070 0.000 0.000 35 T HA 0.000 4.347 4.350 -0.006 0.000 0.000 35 T CA 0.000 62.127 62.100 0.045 0.000 0.000 35 T CB 0.000 68.889 68.868 0.035 0.000 0.000 35 T HN 0.000 nan 8.240 nan 0.000 0.000