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 3eqy_1_D DATA FIRST_RESID 1 DATA SEQUENCE TSFAEYWNLL SP 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.644 174.700 -0.093 0.000 1.109 1 T CA 0.000 61.974 62.100 -0.210 0.000 1.349 1 T CB 0.000 68.520 68.868 -0.580 0.000 0.612 2 S N 2.017 117.672 115.700 -0.075 0.000 2.632 2 S HA 0.589 5.059 4.470 0.000 0.000 0.267 2 S C 1.185 175.899 174.600 0.189 0.000 1.276 2 S CA -0.774 57.477 58.200 0.085 0.000 0.998 2 S CB 0.514 63.755 63.200 0.067 0.000 0.953 2 S HN 0.624 nan 8.310 nan 0.000 0.547 3 F N 2.051 122.118 119.950 0.196 0.000 2.091 3 F HA -0.122 4.405 4.527 0.000 0.000 0.299 3 F C 2.414 178.356 175.800 0.236 0.000 1.103 3 F CA 2.075 60.226 58.000 0.251 0.000 1.228 3 F CB -1.083 37.983 39.000 0.111 0.000 0.984 3 F HN 0.749 nan 8.300 nan 0.000 0.477 4 A N -0.070 122.770 122.820 0.033 0.000 1.940 4 A HA -0.224 4.096 4.320 0.000 0.000 0.219 4 A C 2.112 179.657 177.584 -0.065 0.000 1.176 4 A CA 1.967 53.974 52.037 -0.051 0.000 0.631 4 A CB -0.908 18.138 19.000 0.078 0.000 0.814 4 A HN 0.619 nan 8.150 nan 0.000 0.446 5 E N -1.572 118.582 120.200 -0.077 0.000 2.106 5 E HA -0.168 4.182 4.350 0.000 0.000 0.192 5 E C 1.789 178.303 176.600 -0.143 0.000 0.984 5 E CA 1.280 57.604 56.400 -0.128 0.000 0.806 5 E CB -0.279 29.306 29.700 -0.192 0.000 0.750 5 E HN 0.777 nan 8.360 nan 0.000 0.458 6 Y N -0.088 120.156 120.300 -0.094 0.000 2.200 6 Y HA -0.220 4.330 4.550 0.000 0.000 0.290 6 Y C 2.090 177.913 175.900 -0.128 0.000 1.137 6 Y CA 1.062 59.107 58.100 -0.091 0.000 1.163 6 Y CB -0.462 37.965 38.460 -0.055 0.000 0.988 6 Y HN 0.277 nan 8.280 nan 0.000 0.518 7 W N 1.340 122.448 121.300 -0.321 0.000 2.374 7 W HA -0.241 4.419 4.660 -0.000 0.000 0.288 7 W C 1.949 178.364 176.519 -0.173 0.000 1.218 7 W CA 1.720 58.847 57.345 -0.364 0.000 1.245 7 W CB -0.389 28.633 29.460 -0.730 0.000 1.126 7 W HN 0.188 nan 8.180 nan 0.000 0.545 8 N N 0.859 119.536 118.700 -0.039 0.000 2.381 8 N HA -0.148 4.592 4.740 0.000 0.000 0.182 8 N C 1.743 177.180 175.510 -0.121 0.000 1.025 8 N CA 0.755 53.764 53.050 -0.069 0.000 0.888 8 N CB -0.306 38.169 38.487 -0.019 0.000 0.965 8 N HN 0.236 nan 8.380 nan 0.000 0.438 9 L N 0.941 122.096 121.223 -0.114 0.000 2.478 9 L HA 0.096 4.436 4.340 0.000 0.000 0.223 9 L C 0.792 177.572 176.870 -0.150 0.000 1.140 9 L CA 0.056 54.836 54.840 -0.101 0.000 0.842 9 L CB -0.114 41.915 42.059 -0.050 0.000 0.953 9 L HN 0.120 nan 8.230 nan 0.000 0.452 10 L N 0.240 121.305 121.223 -0.264 0.000 2.461 10 L HA 0.054 4.394 4.340 0.000 0.000 0.272 10 L C 0.473 177.204 176.870 -0.232 0.000 1.197 10 L CA 0.217 54.871 54.840 -0.310 0.000 0.836 10 L CB 0.657 42.369 42.059 -0.578 0.000 1.105 10 L HN 0.163 nan 8.230 nan 0.000 0.477 11 S N 0.495 116.091 115.700 -0.175 0.000 2.605 11 S HA 0.348 4.818 4.470 0.000 0.000 0.142 11 S C -1.444 173.097 174.600 -0.100 0.000 1.452 11 S CA -1.072 57.056 58.200 -0.120 0.000 1.240 11 S CB -0.224 62.924 63.200 -0.086 0.000 1.538 11 S HN 0.628 nan 8.310 nan 0.000 0.394 12 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P CA 0.000 63.053 63.100 -0.078 0.000 0.800 12 P CB 0.000 31.653 31.700 -0.079 0.000 0.726