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 1ffo_1_F DATA FIRST_RESID 1 DATA SEQUENCE AAVYNFATM 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.595 177.584 0.018 0.000 1.274 1 A CA 0.000 52.043 52.037 0.010 0.000 0.836 1 A CB 0.000 19.006 19.000 0.010 0.000 0.831 2 A N 1.708 124.541 122.820 0.022 0.000 2.279 2 A HA 0.763 5.083 4.320 -0.000 0.000 0.303 2 A C 0.564 178.176 177.584 0.048 0.000 1.108 2 A CA -0.162 51.894 52.037 0.031 0.000 0.830 2 A CB 0.269 19.288 19.000 0.031 0.000 1.106 2 A HN 1.866 nan 8.150 nan 0.000 0.493 3 V N -0.249 119.691 119.914 0.044 0.000 3.287 3 V HA 0.108 4.228 4.120 -0.000 0.000 0.306 3 V C -0.283 175.852 176.094 0.068 0.000 1.103 3 V CA 0.188 62.516 62.300 0.046 0.000 1.159 3 V CB -0.045 31.788 31.823 0.017 0.000 1.036 3 V HN 0.719 nan 8.190 nan 0.000 0.487 4 Y N 1.958 122.150 120.300 -0.181 0.000 2.333 4 Y HA 0.446 4.996 4.550 0.000 0.000 0.324 4 Y C 0.088 175.650 175.900 -0.563 0.000 1.033 4 Y CA -1.253 56.678 58.100 -0.283 0.000 1.224 4 Y CB 0.747 39.055 38.460 -0.253 0.000 1.120 4 Y HN 0.729 nan 8.280 nan 0.000 0.457 5 N N 4.070 122.360 118.700 -0.682 0.000 2.381 5 N HA 0.131 4.871 4.740 -0.000 0.000 0.241 5 N C -0.294 174.714 175.510 -0.837 0.000 1.279 5 N CA 0.560 53.240 53.050 -0.618 0.000 0.896 5 N CB 0.588 38.879 38.487 -0.327 0.000 1.118 5 N HN 0.463 nan 8.380 nan 0.000 0.438 6 F N 0.149 120.041 119.950 -0.097 0.000 2.906 6 F HA 0.556 5.083 4.527 -0.000 0.000 0.191 6 F C 1.154 176.917 175.800 -0.061 0.000 1.351 6 F CA -0.893 57.072 58.000 -0.059 0.000 0.928 6 F CB -0.887 38.104 39.000 -0.015 0.000 2.092 6 F HN 0.343 nan 8.300 nan 0.000 0.523 7 A N 0.907 123.845 122.820 0.197 0.000 2.608 7 A HA 0.222 4.542 4.320 -0.000 0.000 0.239 7 A C 0.532 178.135 177.584 0.032 0.000 1.018 7 A CA 0.486 52.572 52.037 0.083 0.000 0.766 7 A CB -1.115 17.928 19.000 0.072 0.000 0.928 7 A HN 0.644 nan 8.150 nan 0.000 0.512 8 T N 1.734 116.290 114.554 0.003 0.000 2.726 8 T HA 0.444 4.794 4.350 -0.000 0.000 0.294 8 T C 0.709 175.406 174.700 -0.004 0.000 1.013 8 T CA -0.037 62.053 62.100 -0.017 0.000 0.996 8 T CB 0.269 69.123 68.868 -0.023 0.000 1.016 8 T HN 0.669 nan 8.240 nan 0.000 0.529 9 M N 0.000 119.594 119.600 -0.010 0.000 2.572 9 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 9 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 9 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 9 M HN 0.000 nan 8.290 nan 0.000 0.411