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 3cv0_1_B DATA FIRST_RESID 2 DATA SEQUENCE NELSHL 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.501 175.510 -0.016 0.000 1.280 2 N CA 0.000 53.043 53.050 -0.012 0.000 0.885 2 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 3 E N 0.141 120.326 120.200 -0.024 0.000 2.319 3 E HA 0.667 5.008 4.350 -0.015 0.000 0.268 3 E C -0.726 175.841 176.600 -0.055 0.000 1.050 3 E CA -0.397 55.983 56.400 -0.034 0.000 0.878 3 E CB 0.958 30.636 29.700 -0.038 0.000 1.066 3 E HN 0.610 nan 8.360 nan 0.000 0.406 4 L N 2.507 123.690 121.223 -0.067 0.000 2.326 4 L HA 0.335 4.666 4.340 -0.015 0.000 0.278 4 L C -0.055 176.655 176.870 -0.267 0.000 1.092 4 L CA -0.406 54.377 54.840 -0.096 0.000 0.810 4 L CB 1.347 43.397 42.059 -0.014 0.000 1.153 4 L HN 0.460 nan 8.230 nan 0.000 0.439 5 S N 0.432 116.001 115.700 -0.218 0.000 2.608 5 S HA 0.501 4.962 4.470 -0.015 0.000 0.291 5 S C -0.774 173.697 174.600 -0.214 0.000 1.146 5 S CA -0.709 57.321 58.200 -0.283 0.000 1.043 5 S CB 1.121 64.247 63.200 -0.124 0.000 1.037 5 S HN 0.482 nan 8.310 nan 0.000 0.520 6 H N 0.398 119.468 119.070 -0.000 0.000 2.495 6 H HA 0.461 5.017 4.556 -0.000 0.000 0.348 6 H C -0.208 175.120 175.328 -0.000 0.000 1.113 6 H CA -0.909 55.139 56.048 -0.000 0.000 1.195 6 H CB 0.888 30.650 29.762 -0.000 0.000 1.521 6 H HN 0.344 nan 8.280 nan 0.000 0.509 7 L N 0.000 121.303 121.223 0.133 0.000 2.949 7 L HA 0.000 4.331 4.340 -0.015 0.000 0.249 7 L CA 0.000 54.881 54.840 0.068 0.000 0.813 7 L CB 0.000 42.087 42.059 0.046 0.000 0.961 7 L HN 0.000 nan 8.230 nan 0.000 0.502