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 1pww_1_D DATA FIRST_RESID 6 DATA SEQUENCE KKVYPYPMEP T 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.581 176.600 -0.032 0.000 0.988 6 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 6 K CB 0.000 32.483 32.500 -0.028 0.000 1.064 7 K N 0.001 120.360 120.400 -0.069 0.000 2.614 7 K HA 0.687 5.007 4.320 -0.000 0.000 0.293 7 K C -1.581 174.835 176.600 -0.307 0.000 1.045 7 K CA -0.847 55.370 56.287 -0.116 0.000 0.880 7 K CB 2.192 34.673 32.500 -0.031 0.000 1.552 7 K HN 0.414 nan 8.250 nan 0.000 0.404 8 V N 0.264 119.953 119.914 -0.374 0.000 3.182 8 V HA 0.522 4.642 4.120 -0.000 0.000 0.308 8 V C -1.814 173.966 176.094 -0.523 0.000 1.240 8 V CA -0.892 61.041 62.300 -0.613 0.000 1.063 8 V CB 1.835 33.490 31.823 -0.281 0.000 1.076 8 V HN 0.702 nan 8.190 nan 0.000 0.446 9 Y N 0.377 120.672 120.300 -0.008 0.000 2.526 9 Y HA 0.663 5.213 4.550 -0.000 0.000 0.328 9 Y C -1.782 174.111 175.900 -0.013 0.000 0.995 9 Y CA -2.576 55.510 58.100 -0.023 0.000 1.304 9 Y CB -0.330 38.105 38.460 -0.042 0.000 1.096 9 Y HN 0.454 nan 8.280 nan 0.000 0.499 10 P HA 0.092 nan 4.420 nan 0.000 0.278 10 P C -0.734 176.662 177.300 0.161 0.000 1.268 10 P CA 0.128 63.296 63.100 0.114 0.000 0.813 10 P CB 0.564 32.318 31.700 0.090 0.000 1.180 11 Y N -1.865 118.458 120.300 0.039 0.000 3.336 11 Y HA 0.106 4.656 4.550 0.000 0.000 0.195 11 Y C -2.103 173.809 175.900 0.020 0.000 0.683 11 Y CA -1.303 56.815 58.100 0.030 0.000 1.096 11 Y CB -0.183 38.296 38.460 0.031 0.000 1.162 11 Y HN 0.383 nan 8.280 nan 0.000 0.564 12 P HA -0.083 nan 4.420 nan 0.000 0.269 12 P C 0.418 177.730 177.300 0.020 0.000 1.185 12 P CA 0.504 63.655 63.100 0.085 0.000 0.769 12 P CB 0.475 32.222 31.700 0.079 0.000 0.809 13 M N 0.591 120.187 119.600 -0.007 0.000 2.237 13 M HA 0.334 4.814 4.480 -0.000 0.000 0.209 13 M C -0.019 176.271 176.300 -0.016 0.000 1.058 13 M CA 0.101 55.380 55.300 -0.036 0.000 1.376 13 M CB 0.122 32.702 32.600 -0.034 0.000 1.151 13 M HN 0.413 nan 8.290 nan 0.000 0.711 14 E N -0.301 119.888 120.200 -0.019 0.000 2.731 14 E HA 0.424 4.774 4.350 -0.000 0.000 0.248 14 E C -2.513 174.082 176.600 -0.008 0.000 1.084 14 E CA -1.435 54.959 56.400 -0.009 0.000 0.776 14 E CB 0.355 30.048 29.700 -0.011 0.000 1.404 14 E HN 0.430 nan 8.360 nan 0.000 0.395 15 P HA -0.163 nan 4.420 nan 0.000 0.212 15 P C 0.424 177.722 177.300 -0.003 0.000 0.907 15 P CA 0.950 64.049 63.100 -0.003 0.000 0.993 15 P CB -0.086 31.614 31.700 0.000 0.000 0.646 16 T N 0.000 114.553 114.554 -0.001 0.000 0.000 16 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 16 T CA 0.000 62.099 62.100 -0.001 0.000 0.000 16 T CB 0.000 68.868 68.868 0.000 0.000 0.000 16 T HN 0.000 nan 8.240 nan 0.000 0.000