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 2g5l_1_Y DATA FIRST_RESID 2 DATA SEQUENCE DVEAWL 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.350 176.300 0.083 0.000 2.045 2 D CA 0.000 54.023 54.000 0.038 0.000 0.868 2 D CB 0.000 40.831 40.800 0.051 0.000 0.688 3 V N 2.472 122.427 119.914 0.068 0.000 2.295 3 V HA -0.191 3.929 4.120 0.000 0.000 0.246 3 V C 2.545 178.728 176.094 0.148 0.000 1.049 3 V CA 2.221 64.588 62.300 0.111 0.000 1.024 3 V CB -0.273 31.590 31.823 0.067 0.000 0.648 3 V HN 0.649 nan 8.190 nan 0.000 0.447 4 E N 1.516 121.773 120.200 0.095 0.000 2.153 4 E HA -0.228 4.122 4.350 0.000 0.000 0.194 4 E C 2.054 178.704 176.600 0.084 0.000 0.988 4 E CA 1.955 58.401 56.400 0.076 0.000 0.811 4 E CB -0.255 29.474 29.700 0.048 0.000 0.746 4 E HN 0.511 nan 8.360 nan 0.000 0.466 5 A N 1.394 124.278 122.820 0.106 0.000 1.968 5 A HA -0.098 4.222 4.320 0.000 0.000 0.217 5 A C 2.053 179.728 177.584 0.150 0.000 1.169 5 A CA 0.961 53.061 52.037 0.106 0.000 0.638 5 A CB -1.365 17.697 19.000 0.105 0.000 0.812 5 A HN 0.638 nan 8.150 nan 0.000 0.446 6 W N 0.775 122.075 121.300 -0.000 0.000 2.381 6 W HA 0.033 4.693 4.660 -0.000 0.000 0.301 6 W C 0.211 176.730 176.519 -0.000 0.000 1.205 6 W CA 0.773 58.118 57.345 -0.000 0.000 1.285 6 W CB -0.166 29.294 29.460 -0.000 0.000 1.133 6 W HN 0.142 nan 8.180 nan 0.000 0.521 7 L N 0.000 121.256 121.223 0.055 0.000 2.949 7 L HA 0.000 4.340 4.340 0.000 0.000 0.249 7 L CA 0.000 54.811 54.840 -0.049 0.000 0.813 7 L CB 0.000 42.090 42.059 0.051 0.000 0.961 7 L HN 0.000 nan 8.230 nan 0.000 0.502