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 1g1s_1_D DATA FIRST_RESID 606 DATA SEQUENCE EXLDXDFLPE TEP 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 606 E HA 0.000 nan 4.350 nan 0.000 0.291 606 E C 0.000 176.608 176.600 0.013 0.000 1.382 606 E CA 0.000 56.408 56.400 0.013 0.000 0.976 606 E CB 0.000 29.711 29.700 0.019 0.000 0.812 612 F N 0.093 120.043 119.950 -0.000 0.000 2.577 612 F HA 0.318 4.845 4.527 -0.000 0.000 0.282 612 F C 0.510 176.310 175.800 -0.000 0.000 0.957 612 F CA -0.295 57.705 58.000 -0.000 0.000 1.168 612 F CB 0.810 39.810 39.000 -0.000 0.000 0.958 612 F HN -0.175 nan 8.300 nan 0.000 0.702 613 L N 4.280 125.622 121.223 0.199 0.000 2.292 613 L HA 0.515 4.855 4.340 0.000 0.000 0.284 613 L C -2.267 174.639 176.870 0.060 0.000 1.065 613 L CA -1.884 53.022 54.840 0.110 0.000 0.806 613 L CB 0.154 42.269 42.059 0.093 0.000 1.175 613 L HN -0.169 nan 8.230 nan 0.000 0.431 614 P HA 0.129 nan 4.420 nan 0.000 0.271 614 P C -0.950 176.361 177.300 0.019 0.000 1.216 614 P CA -0.264 62.849 63.100 0.022 0.000 0.776 614 P CB 0.599 32.310 31.700 0.019 0.000 0.881 615 E N 0.455 120.662 120.200 0.012 0.000 2.390 615 E HA 0.169 4.519 4.350 0.000 0.000 0.261 615 E C 0.556 177.161 176.600 0.009 0.000 1.076 615 E CA -0.329 56.078 56.400 0.010 0.000 0.905 615 E CB 0.359 30.062 29.700 0.005 0.000 0.984 615 E HN 0.513 nan 8.360 nan 0.000 0.427 616 T N -0.097 114.462 114.554 0.009 0.000 2.860 616 T HA 0.109 4.459 4.350 0.000 0.000 0.299 616 T C 0.315 175.018 174.700 0.005 0.000 1.045 616 T CA -0.900 61.205 62.100 0.007 0.000 1.071 616 T CB 0.916 69.789 68.868 0.007 0.000 0.985 616 T HN 0.214 nan 8.240 nan 0.000 0.537 617 E N 1.694 121.897 120.200 0.004 0.000 2.314 617 E HA 0.402 4.752 4.350 0.000 0.000 0.262 617 E C -1.579 175.022 176.600 0.003 0.000 1.093 617 E CA -1.463 54.939 56.400 0.003 0.000 0.908 617 E CB 0.035 29.737 29.700 0.003 0.000 1.091 617 E HN 0.631 nan 8.360 nan 0.000 0.425 618 P HA 0.000 nan 4.420 nan 0.000 0.000 618 P CA 0.000 63.101 63.100 0.002 0.000 0.000 618 P CB 0.000 31.701 31.700 0.001 0.000 0.000