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_D 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 0.000 176.094 176.094 0.000 0.000 1.182 1 V CA 0.000 62.300 62.300 0.000 0.000 1.235 1 V CB 0.000 31.826 31.823 0.004 0.000 1.184 2 E N 2.956 123.151 120.200 -0.007 0.000 2.321 2 E HA 0.830 5.221 4.350 0.069 0.000 0.278 2 E C -1.323 175.258 176.600 -0.031 0.000 0.902 2 E CA -0.489 55.905 56.400 -0.010 0.000 0.758 2 E CB 2.303 31.995 29.700 -0.013 0.000 1.213 2 E HN 1.169 nan 8.360 nan 0.000 0.426 3 A N 5.225 128.029 122.820 -0.026 0.000 2.353 3 A HA 0.621 4.982 4.320 0.069 0.000 0.299 3 A C -1.350 176.156 177.584 -0.129 0.000 1.089 3 A CA -0.653 51.323 52.037 -0.102 0.000 0.736 3 A CB 0.667 19.655 19.000 -0.021 0.000 1.195 3 A HN 0.549 nan 8.150 nan 0.000 0.447 4 L N 2.179 123.241 121.223 -0.268 0.000 2.341 4 L HA 0.524 4.905 4.340 0.069 0.000 0.278 4 L C -1.460 175.213 176.870 -0.328 0.000 1.005 4 L CA -0.610 54.128 54.840 -0.169 0.000 0.818 4 L CB 1.605 43.610 42.059 -0.090 0.000 1.259 4 L HN 0.715 nan 8.230 nan 0.000 0.418 5 Y N 3.862 124.162 120.300 -0.000 0.000 2.388 5 Y HA 0.559 5.109 4.550 -0.000 0.000 0.328 5 Y C -0.055 175.845 175.900 -0.000 0.000 0.963 5 Y CA -0.404 57.696 58.100 -0.000 0.000 1.240 5 Y CB 1.240 39.700 38.460 -0.000 0.000 1.118 5 Y HN 0.383 nan 8.280 nan 0.000 0.484 6 L N 0.000 121.279 121.223 0.093 0.000 2.949 6 L HA 0.000 4.381 4.340 0.069 0.000 0.249 6 L CA 0.000 54.872 54.840 0.053 0.000 0.813 6 L CB 0.000 42.068 42.059 0.015 0.000 0.961 6 L HN 0.000 nan 8.230 nan 0.000 0.502