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 1s7t_1_F DATA FIRST_RESID 2 DATA SEQUENCE AVFNFATM 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.602 177.584 0.030 0.000 1.274 2 A CA 0.000 52.049 52.037 0.020 0.000 0.836 2 A CB 0.000 19.012 19.000 0.020 0.000 0.831 3 V N 1.179 121.112 119.914 0.033 0.000 2.953 3 V HA 0.539 4.659 4.120 0.000 0.000 0.304 3 V C 0.154 176.256 176.094 0.012 0.000 1.073 3 V CA -0.304 62.022 62.300 0.043 0.000 1.064 3 V CB 1.121 32.990 31.823 0.077 0.000 1.047 3 V HN 0.419 nan 8.190 nan 0.000 0.478 4 F N 4.496 124.268 119.950 -0.296 0.000 2.418 4 F HA 0.337 4.864 4.527 0.000 0.000 0.341 4 F C 0.780 176.239 175.800 -0.567 0.000 1.120 4 F CA -0.752 56.968 58.000 -0.467 0.000 1.232 4 F CB 0.467 39.059 39.000 -0.681 0.000 1.175 4 F HN 0.508 nan 8.300 nan 0.000 0.569 5 N N 5.780 123.877 118.700 -1.005 0.000 2.406 5 N HA 0.094 4.834 4.740 0.000 0.000 0.251 5 N C -0.935 173.913 175.510 -1.104 0.000 1.069 5 N CA 0.043 52.613 53.050 -0.801 0.000 0.947 5 N CB 0.337 38.503 38.487 -0.535 0.000 1.111 5 N HN 0.350 nan 8.380 nan 0.000 0.497 6 F N 1.110 120.850 119.950 -0.350 0.000 2.418 6 F HA 0.304 4.831 4.527 0.000 0.000 0.341 6 F C 1.271 176.994 175.800 -0.129 0.000 1.120 6 F CA -0.645 57.264 58.000 -0.151 0.000 1.232 6 F CB 0.664 39.676 39.000 0.021 0.000 1.175 6 F HN 0.343 nan 8.300 nan 0.000 0.569 7 A N 1.204 124.123 122.820 0.165 0.000 2.279 7 A HA 0.564 4.884 4.320 0.000 0.000 0.303 7 A C -0.040 177.611 177.584 0.111 0.000 1.108 7 A CA -0.545 51.551 52.037 0.098 0.000 0.830 7 A CB 0.173 19.242 19.000 0.116 0.000 1.106 7 A HN 0.765 nan 8.150 nan 0.000 0.493 8 T N 0.259 114.851 114.554 0.064 0.000 2.899 8 T HA 0.529 4.879 4.350 0.000 0.000 0.295 8 T C 0.428 175.157 174.700 0.049 0.000 1.033 8 T CA -0.263 61.866 62.100 0.049 0.000 1.084 8 T CB 0.202 69.087 68.868 0.029 0.000 0.979 8 T HN 0.507 nan 8.240 nan 0.000 0.532 9 M N 0.000 119.622 119.600 0.037 0.000 2.572 9 M HA 0.000 4.480 4.480 0.000 0.000 0.227 9 M CA 0.000 55.319 55.300 0.032 0.000 0.988 9 M CB 0.000 32.613 32.600 0.022 0.000 1.302 9 M HN 0.000 nan 8.290 nan 0.000 0.411