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_C 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 0.000 176.083 176.094 -0.019 0.000 1.182 1 V CA 0.000 62.293 62.300 -0.011 0.000 1.235 1 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 2 E N 3.080 123.260 120.200 -0.035 0.000 2.263 2 E HA 0.814 4.915 4.350 -0.414 0.000 0.268 2 E C -1.027 175.515 176.600 -0.097 0.000 0.884 2 E CA -0.566 55.803 56.400 -0.053 0.000 0.766 2 E CB 2.105 31.776 29.700 -0.048 0.000 1.196 2 E HN 1.093 nan 8.360 nan 0.000 0.416 3 A N 5.977 128.716 122.820 -0.134 0.000 2.332 3 A HA 0.556 4.628 4.320 -0.414 0.000 0.300 3 A C -1.188 176.129 177.584 -0.446 0.000 1.153 3 A CA -0.678 51.176 52.037 -0.305 0.000 0.764 3 A CB 0.545 19.402 19.000 -0.238 0.000 1.174 3 A HN 0.616 nan 8.150 nan 0.000 0.467 4 L N 2.498 123.419 121.223 -0.505 0.000 2.305 4 L HA 0.487 4.579 4.340 -0.414 0.000 0.284 4 L C -1.405 175.174 176.870 -0.486 0.000 1.013 4 L CA -0.488 54.135 54.840 -0.363 0.000 0.819 4 L CB 1.135 43.090 42.059 -0.172 0.000 1.227 4 L HN 0.730 nan 8.230 nan 0.000 0.417 5 Y N 4.417 124.717 120.300 -0.000 0.000 2.686 5 Y HA 0.581 5.131 4.550 -0.000 0.000 0.331 5 Y C -0.074 175.826 175.900 -0.000 0.000 0.996 5 Y CA -0.521 57.579 58.100 -0.000 0.000 1.293 5 Y CB 0.939 39.399 38.460 -0.000 0.000 1.092 5 Y HN 0.398 nan 8.280 nan 0.000 0.524 6 L N 0.000 121.282 121.223 0.098 0.000 2.949 6 L HA 0.000 4.092 4.340 -0.414 0.000 0.249 6 L CA 0.000 54.873 54.840 0.056 0.000 0.813 6 L CB 0.000 42.071 42.059 0.020 0.000 0.961 6 L HN 0.000 nan 8.230 nan 0.000 0.502