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 1hc9_1_C DATA FIRST_RESID 1 DATA SEQUENCE WRYYESSLLP YPD 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 W HA 0.000 nan 4.660 nan 0.000 0.303 1 W C 0.000 176.479 176.519 -0.067 0.000 1.175 1 W CA 0.000 57.311 57.345 -0.057 0.000 1.226 1 W CB 0.000 29.377 29.460 -0.139 0.000 1.126 2 R N 1.236 121.876 120.500 0.233 0.000 2.621 2 R HA 0.639 4.979 4.340 -0.001 0.000 0.284 2 R C -1.898 174.397 176.300 -0.009 0.000 0.998 2 R CA -0.705 55.453 56.100 0.096 0.000 0.895 2 R CB 1.802 32.111 30.300 0.016 0.000 1.195 2 R HN 0.606 nan 8.270 nan 0.000 0.450 3 Y N 2.315 122.622 120.300 0.012 0.000 2.387 3 Y HA 0.435 4.984 4.550 -0.001 0.000 0.330 3 Y C -0.639 175.117 175.900 -0.239 0.000 1.133 3 Y CA -0.196 57.927 58.100 0.037 0.000 1.152 3 Y CB 1.470 39.959 38.460 0.048 0.000 1.215 3 Y HN 0.450 nan 8.280 nan 0.000 0.466 4 Y N -0.282 120.170 120.300 0.253 0.000 2.536 4 Y HA 0.174 4.724 4.550 -0.001 0.000 0.347 4 Y C 1.176 177.154 175.900 0.131 0.000 1.000 4 Y CA -1.332 56.832 58.100 0.106 0.000 1.051 4 Y CB 1.530 39.962 38.460 -0.047 0.000 1.259 4 Y HN 0.677 nan 8.280 nan 0.000 0.468 5 E N -1.003 119.327 120.200 0.217 0.000 2.333 5 E HA -0.164 4.186 4.350 -0.001 0.000 0.198 5 E C 1.218 177.906 176.600 0.146 0.000 1.007 5 E CA 1.559 58.045 56.400 0.143 0.000 0.845 5 E CB -0.079 29.677 29.700 0.094 0.000 0.766 5 E HN 0.573 nan 8.360 nan 0.000 0.507 6 S N -0.283 115.526 115.700 0.181 0.000 2.522 6 S HA 0.021 4.490 4.470 -0.001 0.000 0.227 6 S C 0.780 175.480 174.600 0.168 0.000 0.986 6 S CA 0.127 58.414 58.200 0.146 0.000 0.929 6 S CB 0.284 63.555 63.200 0.118 0.000 0.769 6 S HN 0.177 nan 8.310 nan 0.000 0.529 7 S N -0.866 114.972 115.700 0.231 0.000 2.537 7 S HA 0.543 5.013 4.470 -0.001 0.000 0.270 7 S C -0.036 174.700 174.600 0.227 0.000 1.142 7 S CA -0.824 57.498 58.200 0.202 0.000 0.870 7 S CB 0.996 64.321 63.200 0.209 0.000 1.112 7 S HN 0.260 nan 8.310 nan 0.000 0.466 8 L N 2.810 124.123 121.223 0.150 0.000 2.552 8 L HA 0.287 4.626 4.340 -0.001 0.000 0.227 8 L C -0.031 176.977 176.870 0.230 0.000 1.146 8 L CA 0.534 55.466 54.840 0.153 0.000 0.858 8 L CB -0.142 41.953 42.059 0.060 0.000 0.969 8 L HN 0.462 nan 8.230 nan 0.000 0.451 9 L N 1.782 123.088 121.223 0.138 0.000 2.292 9 L HA 0.338 4.677 4.340 -0.001 0.000 0.284 9 L C -2.017 174.797 176.870 -0.094 0.000 1.065 9 L CA -1.883 52.957 54.840 -0.000 0.000 0.806 9 L CB 0.931 42.929 42.059 -0.102 0.000 1.175 9 L HN -0.181 nan 8.230 nan 0.000 0.431 10 P HA 0.142 nan 4.420 nan 0.000 0.277 10 P C -1.405 175.747 177.300 -0.246 0.000 1.240 10 P CA -0.216 62.485 63.100 -0.665 0.000 0.798 10 P CB 0.786 31.724 31.700 -1.269 0.000 0.979 11 Y N 0.920 121.169 120.300 -0.085 0.000 2.453 11 Y HA 0.396 4.945 4.550 -0.001 0.000 0.326 11 Y C -1.534 174.420 175.900 0.091 0.000 1.186 11 Y CA -2.141 55.991 58.100 0.053 0.000 1.200 11 Y CB 0.001 38.571 38.460 0.183 0.000 1.247 11 Y HN 0.318 nan 8.280 nan 0.000 0.482 12 P HA 0.059 nan 4.420 nan 0.000 0.271 12 P C -1.017 176.390 177.300 0.179 0.000 1.238 12 P CA 0.477 63.685 63.100 0.179 0.000 0.794 12 P CB 0.402 32.178 31.700 0.126 0.000 0.959 13 D N 0.000 120.469 120.400 0.115 0.000 0.000 13 D HA 0.000 4.640 4.640 -0.001 0.000 0.000 13 D CA 0.000 54.042 54.000 0.070 0.000 0.000 13 D CB 0.000 40.852 40.800 0.086 0.000 0.000 13 D HN 0.000 nan 8.370 nan 0.000 0.000