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 2omq_1_A DATA FIRST_RESID 1 DATA SEQUENCE VEALYL 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.084 176.094 -0.017 0.000 1.182 1 V CA 0.000 62.294 62.300 -0.011 0.000 1.235 1 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 2 E N 3.146 123.326 120.200 -0.033 0.000 2.199 2 E HA 0.801 5.160 4.350 0.014 0.000 0.265 2 E C -0.320 176.224 176.600 -0.093 0.000 0.882 2 E CA -0.720 55.650 56.400 -0.050 0.000 0.759 2 E CB 2.664 32.333 29.700 -0.051 0.000 1.148 2 E HN 0.842 nan 8.360 nan 0.000 0.412 3 A N 4.515 127.266 122.820 -0.116 0.000 2.293 3 A HA 0.487 4.816 4.320 0.014 0.000 0.312 3 A C -0.743 176.587 177.584 -0.423 0.000 1.309 3 A CA -0.610 51.255 52.037 -0.288 0.000 0.839 3 A CB 0.139 19.044 19.000 -0.159 0.000 1.155 3 A HN 0.576 nan 8.150 nan 0.000 0.501 4 L N 2.868 123.799 121.223 -0.486 0.000 2.280 4 L HA 0.424 4.772 4.340 0.014 0.000 0.287 4 L C -1.332 175.268 176.870 -0.450 0.000 1.023 4 L CA -0.443 54.197 54.840 -0.335 0.000 0.819 4 L CB 0.714 42.673 42.059 -0.167 0.000 1.212 4 L HN 0.697 nan 8.230 nan 0.000 0.420 5 Y N 4.589 124.889 120.300 -0.000 0.000 2.712 5 Y HA 0.567 5.117 4.550 -0.000 0.000 0.328 5 Y C 0.003 175.903 175.900 -0.000 0.000 0.995 5 Y CA -0.452 57.648 58.100 -0.000 0.000 1.283 5 Y CB 0.762 39.222 38.460 -0.000 0.000 1.092 5 Y HN 0.413 nan 8.280 nan 0.000 0.519 6 L N 0.000 121.279 121.223 0.094 0.000 2.949 6 L HA 0.000 4.348 4.340 0.014 0.000 0.249 6 L CA 0.000 54.872 54.840 0.053 0.000 0.813 6 L CB 0.000 42.069 42.059 0.017 0.000 0.961 6 L HN 0.000 nan 8.230 nan 0.000 0.502