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 1a3r_1_P DATA FIRST_RESID 156 DATA SEQUENCE VKAETRLNPD LQPTE 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 156 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 156 V C 0.000 176.094 176.094 -0.000 0.000 1.182 156 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 156 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 157 K N 2.909 123.309 120.400 -0.000 0.000 2.484 157 K HA 0.482 4.802 4.320 -0.000 0.000 0.280 157 K C 0.533 177.133 176.600 -0.000 0.000 1.013 157 K CA 0.511 56.798 56.287 -0.000 0.000 1.029 157 K CB 0.901 33.401 32.500 -0.000 0.000 0.902 157 K HN 1.176 9.426 8.250 -0.000 0.000 0.481 158 A N 3.967 126.787 122.820 -0.000 0.000 2.520 158 A HA -0.046 4.274 4.320 -0.000 0.000 0.235 158 A C -0.043 177.541 177.584 -0.000 0.000 1.065 158 A CA 0.000 52.037 52.037 -0.000 0.000 0.764 158 A CB 0.094 19.094 19.000 -0.000 0.000 1.002 158 A HN 0.902 9.052 8.150 -0.000 0.000 0.502 159 E N 1.521 121.721 120.200 -0.000 0.000 2.383 159 E HA 0.073 4.423 4.350 -0.000 0.000 0.257 159 E C 0.875 177.475 176.600 -0.000 0.000 1.079 159 E CA 0.372 56.772 56.400 -0.000 0.000 0.934 159 E CB 0.221 29.921 29.700 -0.000 0.000 0.978 159 E HN 0.723 9.083 8.360 -0.000 0.000 0.462 160 T N 5.486 120.040 114.554 -0.000 0.000 2.597 160 T HA -0.295 4.054 4.350 -0.000 0.000 0.267 160 T C 1.682 176.382 174.700 -0.000 0.000 1.053 160 T CA 2.047 64.147 62.100 -0.000 0.000 1.165 160 T CB -0.215 68.653 68.868 -0.000 0.000 0.863 160 T HN 0.658 8.898 8.240 -0.000 0.000 0.427 161 R N 0.496 120.996 120.500 -0.000 0.000 2.189 161 R HA 0.101 4.441 4.340 -0.000 0.000 0.223 161 R C 0.517 176.817 176.300 -0.000 0.000 1.092 161 R CA 0.503 56.603 56.100 -0.000 0.000 0.989 161 R CB -0.523 29.777 30.300 -0.000 0.000 0.876 161 R HN 0.243 8.513 8.270 -0.000 0.000 0.457 162 L N 2.213 123.436 121.223 -0.000 0.000 2.399 162 L HA 0.171 4.511 4.340 -0.000 0.000 0.266 162 L C -0.182 176.688 176.870 -0.000 0.000 1.114 162 L CA -0.628 54.212 54.840 -0.000 0.000 0.804 162 L CB 1.225 43.284 42.059 -0.000 0.000 1.146 162 L HN 0.094 8.325 8.230 -0.000 0.000 0.451 163 N N 4.325 123.025 118.700 -0.000 0.000 2.440 163 N HA 0.020 4.760 4.740 -0.000 0.000 0.265 163 N C -1.769 173.741 175.510 -0.000 0.000 1.239 163 N CA -1.172 51.878 53.050 -0.000 0.000 0.909 163 N CB 0.804 39.291 38.487 -0.000 0.000 1.066 163 N HN 0.351 8.731 8.380 -0.000 0.000 0.474 164 P HA -0.094 4.326 4.420 -0.000 0.000 0.222 164 P C -0.026 177.274 177.300 -0.000 0.000 1.147 164 P CA 0.951 64.051 63.100 -0.000 0.000 0.790 164 P CB 0.412 32.112 31.700 -0.000 0.000 0.780 165 D N -0.393 120.007 120.400 -0.000 0.000 2.348 165 D HA 0.005 4.645 4.640 -0.000 0.000 0.216 165 D C 1.941 178.241 176.300 -0.000 0.000 0.970 165 D CA 0.590 54.590 54.000 -0.000 0.000 0.889 165 D CB -0.291 40.509 40.800 -0.000 0.000 0.912 165 D HN 0.288 8.658 8.370 -0.000 0.000 0.524 166 L N -0.024 121.199 121.223 -0.000 0.000 2.446 166 L HA 0.052 4.392 4.340 -0.000 0.000 0.219 166 L C 0.646 177.516 176.870 -0.000 0.000 1.116 166 L CA 0.450 55.290 54.840 -0.000 0.000 0.844 166 L CB 0.029 42.088 42.059 -0.000 0.000 0.970 166 L HN -0.145 8.085 8.230 -0.000 0.000 0.457 167 Q N 1.383 121.183 119.800 -0.000 0.000 2.241 167 Q HA 0.368 4.708 4.340 -0.000 0.000 0.254 167 Q C -2.084 173.916 176.000 -0.000 0.000 0.917 167 Q CA -1.828 53.975 55.803 -0.000 0.000 0.919 167 Q CB 1.190 29.928 28.738 -0.000 0.000 1.237 167 Q HN 0.016 8.286 8.270 -0.000 0.000 0.434 168 P HA 0.184 4.604 4.420 -0.000 0.000 0.287 168 P C -0.739 176.561 177.300 -0.000 0.000 1.296 168 P CA -0.609 62.492 63.100 -0.000 0.000 0.811 168 P CB 0.706 32.406 31.700 -0.000 0.000 1.211 169 T N 1.035 115.589 114.554 -0.000 0.000 2.784 169 T HA 0.114 4.464 4.350 -0.000 0.000 0.291 169 T C 0.706 175.406 174.700 -0.000 0.000 0.942 169 T CA -0.019 62.081 62.100 -0.000 0.000 1.161 169 T CB -0.261 68.607 68.868 -0.000 0.000 0.885 169 T HN 0.432 8.672 8.240 -0.000 0.000 0.534 170 E N 0.000 120.200 120.200 -0.000 0.000 0.000 170 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 170 E CA 0.000 56.400 56.400 -0.000 0.000 0.000 170 E CB 0.000 29.700 29.700 -0.000 0.000 0.000 170 E HN 0.000 8.360 8.360 -0.000 0.000 0.000