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 2ns8_1_G DATA FIRST_RESID 1 DATA SEQUENCE WTWNAYAFAA P 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 0.000 176.550 176.519 0.051 0.000 1.175 1 W CA 0.000 57.308 57.345 -0.062 0.000 1.226 1 W CB 0.000 29.295 29.460 -0.274 0.000 1.126 2 T N -1.209 112.994 114.554 -0.586 0.000 3.118 2 T HA -0.027 4.324 4.350 0.001 0.000 0.260 2 T C 0.540 174.874 174.700 -0.610 0.000 1.139 2 T CA 1.278 63.112 62.100 -0.443 0.000 1.085 2 T CB -0.449 68.247 68.868 -0.286 0.000 0.934 2 T HN 0.619 nan 8.240 nan 0.000 0.518 3 W N 1.721 121.918 121.300 -1.839 0.000 6.170 3 W HA -0.195 4.465 4.660 0.000 0.000 0.394 3 W C 0.204 176.242 176.519 -0.802 0.000 1.480 3 W CA -0.087 56.276 57.345 -1.636 0.000 1.027 3 W CB -2.590 26.438 29.460 -0.721 0.000 2.638 3 W HN 0.376 nan 8.180 nan 0.000 1.547 4 N N 1.461 119.849 118.700 -0.519 0.000 2.468 4 N HA 0.257 4.997 4.740 0.001 0.000 0.265 4 N C 1.278 176.767 175.510 -0.035 0.000 1.199 4 N CA 0.881 53.846 53.050 -0.142 0.000 0.928 4 N CB 1.162 39.646 38.487 -0.005 0.000 1.059 4 N HN 0.203 nan 8.380 nan 0.000 0.467 5 A N 4.296 127.013 122.820 -0.172 0.000 2.245 5 A HA -0.165 4.155 4.320 0.001 0.000 0.217 5 A C 0.557 177.923 177.584 -0.363 0.000 1.171 5 A CA 1.193 53.063 52.037 -0.279 0.000 0.688 5 A CB -0.427 18.299 19.000 -0.457 0.000 0.781 5 A HN 0.792 nan 8.150 nan 0.000 0.479 6 Y N -1.950 118.436 120.300 0.143 0.000 2.444 6 Y HA 0.407 4.957 4.550 -0.001 0.000 0.249 6 Y C 2.385 178.367 175.900 0.137 0.000 1.134 6 Y CA -0.412 57.763 58.100 0.125 0.000 1.261 6 Y CB -0.521 37.983 38.460 0.073 0.000 1.143 6 Y HN 0.240 nan 8.280 nan 0.000 0.523 7 A N 0.206 123.212 122.820 0.311 0.000 1.958 7 A HA -0.224 4.097 4.320 0.001 0.000 0.221 7 A C 1.142 178.649 177.584 -0.129 0.000 1.178 7 A CA 1.869 54.006 52.037 0.168 0.000 0.642 7 A CB -1.029 18.257 19.000 0.476 0.000 0.816 7 A HN 0.407 nan 8.150 nan 0.000 0.453 8 F N -0.559 119.480 119.950 0.148 0.000 2.772 8 F HA 0.529 5.056 4.527 -0.000 0.000 0.302 8 F C 1.049 176.903 175.800 0.090 0.000 1.136 8 F CA -0.313 57.735 58.000 0.080 0.000 1.322 8 F CB -0.038 38.995 39.000 0.054 0.000 0.967 8 F HN 0.222 nan 8.300 nan 0.000 0.513 9 A N 0.863 123.817 122.820 0.224 0.000 2.388 9 A HA 0.713 5.033 4.320 0.001 0.000 0.257 9 A C 0.444 178.099 177.584 0.118 0.000 1.095 9 A CA -0.079 52.075 52.037 0.195 0.000 0.791 9 A CB 0.123 19.283 19.000 0.266 0.000 1.029 9 A HN 0.303 nan 8.150 nan 0.000 0.489 10 A N 2.833 125.713 122.820 0.100 0.000 2.271 10 A HA 0.682 5.002 4.320 0.001 0.000 0.288 10 A C -1.313 176.297 177.584 0.044 0.000 1.094 10 A CA -1.091 50.984 52.037 0.063 0.000 0.828 10 A CB -1.002 18.033 19.000 0.058 0.000 1.091 10 A HN 0.828 nan 8.150 nan 0.000 0.493 11 P HA 0.000 nan 4.420 nan 0.000 0.000 11 P CA 0.000 63.108 63.100 0.014 0.000 0.000 11 P CB 0.000 31.704 31.700 0.007 0.000 0.000