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_C 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 0.000 175.913 176.094 -0.302 0.000 1.182 8 V CA 0.000 62.038 62.300 -0.436 0.000 1.235 8 V CB 0.000 31.719 31.823 -0.173 0.000 1.184 9 Y N 5.014 125.322 120.300 0.014 0.000 2.417 9 Y HA 0.898 5.448 4.550 -0.000 0.000 0.336 9 Y C -1.409 174.510 175.900 0.030 0.000 0.961 9 Y CA -2.397 55.711 58.100 0.013 0.000 1.215 9 Y CB 0.426 38.889 38.460 0.005 0.000 1.120 9 Y HN 0.601 nan 8.280 nan 0.000 0.499 10 P HA 0.410 nan 4.420 nan 0.000 0.328 10 P C -1.396 176.022 177.300 0.197 0.000 1.305 10 P CA -0.720 62.462 63.100 0.137 0.000 0.745 10 P CB 1.350 33.111 31.700 0.101 0.000 1.462 11 Y N -1.016 119.306 120.300 0.037 0.000 2.782 11 Y HA 0.223 4.773 4.550 -0.000 0.000 0.264 11 Y C -2.358 173.554 175.900 0.020 0.000 1.020 11 Y CA -1.620 56.497 58.100 0.029 0.000 1.223 11 Y CB 0.017 38.493 38.460 0.027 0.000 1.137 11 Y HN 0.311 nan 8.280 nan 0.000 0.560 12 P HA -0.090 nan 4.420 nan 0.000 0.270 12 P C -0.046 177.305 177.300 0.086 0.000 1.181 12 P CA 0.827 64.010 63.100 0.138 0.000 0.767 12 P CB 0.676 32.447 31.700 0.118 0.000 0.799 13 M N -0.115 119.502 119.600 0.027 0.000 2.248 13 M HA 0.348 4.828 4.480 -0.000 0.000 0.215 13 M C 0.252 176.558 176.300 0.011 0.000 1.103 13 M CA -0.038 55.255 55.300 -0.012 0.000 1.154 13 M CB 0.391 32.979 32.600 -0.020 0.000 1.218 13 M HN 0.170 nan 8.290 nan 0.000 0.623 14 E N 0.509 120.708 120.200 -0.001 0.000 2.176 14 E HA 0.412 4.762 4.350 -0.000 0.000 0.267 14 E C -2.346 174.257 176.600 0.005 0.000 0.893 14 E CA -1.850 54.555 56.400 0.008 0.000 0.761 14 E CB 1.076 30.779 29.700 0.005 0.000 1.133 14 E HN 0.342 nan 8.360 nan 0.000 0.409 15 P HA -0.066 nan 4.420 nan 0.000 0.260 15 P C -0.443 176.859 177.300 0.003 0.000 1.172 15 P CA 0.600 63.705 63.100 0.007 0.000 0.760 15 P CB 0.448 32.154 31.700 0.009 0.000 0.773 16 T N 0.000 114.555 114.554 0.001 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 -0.001 0.000 1.349 16 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 16 T HN 0.000 nan 8.240 nan 0.000 0.658