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_B 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 0.000 176.090 176.094 -0.006 0.000 1.182 1 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 1 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 2 E N 0.199 120.391 120.200 -0.014 0.000 2.304 2 E HA 0.795 5.149 4.350 0.007 0.000 0.277 2 E C -1.045 175.533 176.600 -0.038 0.000 0.898 2 E CA -0.359 56.030 56.400 -0.018 0.000 0.764 2 E CB 2.098 31.787 29.700 -0.019 0.000 1.216 2 E HN 1.724 nan 8.360 nan 0.000 0.419 3 A N 5.215 128.011 122.820 -0.040 0.000 2.335 3 A HA 0.605 4.929 4.320 0.007 0.000 0.304 3 A C -1.527 175.988 177.584 -0.116 0.000 1.118 3 A CA -0.699 51.279 52.037 -0.099 0.000 0.757 3 A CB 0.719 19.677 19.000 -0.071 0.000 1.188 3 A HN 0.428 nan 8.150 nan 0.000 0.460 4 L N 2.182 123.282 121.223 -0.205 0.000 2.341 4 L HA 0.444 4.788 4.340 0.007 0.000 0.278 4 L C -1.267 175.415 176.870 -0.312 0.000 1.005 4 L CA -0.399 54.352 54.840 -0.147 0.000 0.818 4 L CB 0.792 42.806 42.059 -0.075 0.000 1.259 4 L HN 0.706 nan 8.230 nan 0.000 0.418 5 Y N 3.595 123.895 120.300 -0.000 0.000 2.478 5 Y HA 0.520 5.070 4.550 -0.000 0.000 0.329 5 Y C 0.272 176.172 175.900 -0.000 0.000 0.967 5 Y CA -0.261 57.839 58.100 -0.000 0.000 1.255 5 Y CB 1.430 39.890 38.460 -0.000 0.000 1.103 5 Y HN 0.436 nan 8.280 nan 0.000 0.497 6 L N 0.000 121.278 121.223 0.092 0.000 2.949 6 L HA 0.000 4.344 4.340 0.007 0.000 0.249 6 L CA 0.000 54.874 54.840 0.056 0.000 0.813 6 L CB 0.000 42.070 42.059 0.018 0.000 0.961 6 L HN 0.000 nan 8.230 nan 0.000 0.502