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 1pwv_1_D DATA FIRST_RESID 8 DATA SEQUENCE VYPYPMEPT 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 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 175.912 176.094 -0.303 0.000 1.182 8 V CA 0.000 62.038 62.300 -0.437 0.000 1.235 8 V CB 0.000 31.720 31.823 -0.173 0.000 1.184 9 Y N 4.969 125.276 120.300 0.013 0.000 2.491 9 Y HA 0.890 5.440 4.550 -0.000 0.000 0.334 9 Y C -1.394 174.523 175.900 0.028 0.000 0.969 9 Y CA -2.404 55.703 58.100 0.012 0.000 1.241 9 Y CB 0.360 38.822 38.460 0.004 0.000 1.105 9 Y HN 0.603 nan 8.280 nan 0.000 0.503 10 P HA 0.395 nan 4.420 nan 0.000 0.328 10 P C -1.358 176.057 177.300 0.192 0.000 1.305 10 P CA -0.689 62.492 63.100 0.136 0.000 0.745 10 P CB 1.287 33.048 31.700 0.101 0.000 1.462 11 Y N -1.105 119.217 120.300 0.037 0.000 2.782 11 Y HA 0.223 4.773 4.550 -0.000 0.000 0.264 11 Y C -2.364 173.548 175.900 0.020 0.000 1.020 11 Y CA -1.604 56.514 58.100 0.029 0.000 1.223 11 Y CB -0.037 38.440 38.460 0.027 0.000 1.137 11 Y HN 0.311 nan 8.280 nan 0.000 0.560 12 P HA -0.091 nan 4.420 nan 0.000 0.270 12 P C -0.044 177.311 177.300 0.092 0.000 1.181 12 P CA 0.824 64.009 63.100 0.142 0.000 0.767 12 P CB 0.673 32.444 31.700 0.118 0.000 0.799 13 M N -0.040 119.579 119.600 0.031 0.000 2.248 13 M HA 0.327 4.807 4.480 -0.000 0.000 0.215 13 M C 0.191 176.499 176.300 0.013 0.000 1.103 13 M CA -0.038 55.258 55.300 -0.008 0.000 1.154 13 M CB 0.416 33.006 32.600 -0.016 0.000 1.218 13 M HN 0.182 nan 8.290 nan 0.000 0.623 14 E N 0.703 120.903 120.200 0.001 0.000 2.155 14 E HA 0.401 4.751 4.350 -0.000 0.000 0.264 14 E C -2.396 174.208 176.600 0.006 0.000 0.886 14 E CA -1.909 54.496 56.400 0.009 0.000 0.752 14 E CB 0.466 30.169 29.700 0.004 0.000 1.133 14 E HN 0.361 nan 8.360 nan 0.000 0.414 15 P HA -0.115 nan 4.420 nan 0.000 0.257 15 P C -0.185 177.118 177.300 0.004 0.000 1.153 15 P CA 0.607 63.711 63.100 0.007 0.000 0.762 15 P CB 0.249 31.955 31.700 0.010 0.000 0.743 16 T N 0.000 114.555 114.554 0.002 0.000 3.816 16 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 16 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 16 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 16 T HN 0.000 nan 8.240 nan 0.000 0.658