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 1t37_1_P DATA FIRST_RESID 1 DATA SEQUENCE LAIYS 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.887 176.870 0.029 0.000 1.165 1 L CA 0.000 54.853 54.840 0.021 0.000 0.813 1 L CB 0.000 42.066 42.059 0.012 0.000 0.961 2 A N 0.646 123.475 122.820 0.015 0.000 2.498 2 A HA 0.861 5.181 4.320 -0.000 0.000 0.298 2 A C -0.154 177.437 177.584 0.012 0.000 1.075 2 A CA -0.761 51.289 52.037 0.022 0.000 0.714 2 A CB 0.943 19.943 19.000 0.001 0.000 1.299 2 A HN 0.150 nan 8.150 nan 0.000 0.407 3 I N 0.878 121.504 120.570 0.094 0.000 3.224 3 I HA -0.121 4.048 4.170 -0.000 0.000 0.306 3 I C 0.668 176.865 176.117 0.132 0.000 1.231 3 I CA 1.288 62.719 61.300 0.218 0.000 1.421 3 I CB -0.239 37.851 38.000 0.149 0.000 1.315 3 I HN 0.705 nan 8.210 nan 0.000 0.581 4 Y N 1.207 121.507 120.300 -0.000 0.000 2.797 4 Y HA 0.570 5.120 4.550 -0.000 0.000 0.120 4 Y C 0.905 176.805 175.900 -0.000 0.000 0.876 4 Y CA -0.203 57.897 58.100 -0.000 0.000 1.835 4 Y CB -1.066 37.394 38.460 -0.000 0.000 1.190 4 Y HN 0.662 nan 8.280 nan 0.000 0.295 5 S N 0.000 115.832 115.700 0.220 0.000 0.000 5 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 5 S CA 0.000 58.256 58.200 0.093 0.000 0.000 5 S CB 0.000 63.242 63.200 0.070 0.000 0.000 5 S HN 0.000 nan 8.310 nan 0.000 0.000