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 1ypg_1_I DATA FIRST_RESID 1 DATA SEQUENCE DFEEIPEEXL 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.230 176.300 -0.116 0.000 2.045 1 D CA 0.000 53.969 54.000 -0.051 0.000 0.868 1 D CB 0.000 40.726 40.800 -0.124 0.000 0.688 2 F N 1.875 121.825 119.950 -0.000 0.000 2.443 2 F HA 0.463 4.990 4.527 -0.000 0.000 0.353 2 F C 0.857 176.657 175.800 -0.000 0.000 1.101 2 F CA -0.314 57.686 58.000 -0.000 0.000 1.226 2 F CB 1.414 40.413 39.000 -0.000 0.000 1.140 2 F HN 0.250 nan 8.300 nan 0.000 0.557 3 E N 3.295 123.570 120.200 0.124 0.000 2.452 3 E HA -0.030 4.320 4.350 0.001 0.000 0.261 3 E C -0.180 176.484 176.600 0.108 0.000 0.987 3 E CA -0.464 55.987 56.400 0.085 0.000 0.926 3 E CB 0.480 30.211 29.700 0.052 0.000 0.934 3 E HN 0.690 nan 8.360 nan 0.000 0.452 4 E N 4.549 124.791 120.200 0.070 0.000 2.398 4 E HA 0.106 4.457 4.350 0.001 0.000 0.263 4 E C 0.227 176.854 176.600 0.045 0.000 1.046 4 E CA -0.350 56.083 56.400 0.055 0.000 0.908 4 E CB 0.542 30.264 29.700 0.037 0.000 0.963 4 E HN 0.478 nan 8.360 nan 0.000 0.431 5 I N -1.292 119.299 120.570 0.035 0.000 2.793 5 I HA 0.499 4.670 4.170 0.001 0.000 0.313 5 I C -2.269 173.858 176.117 0.016 0.000 0.998 5 I CA -3.158 58.158 61.300 0.026 0.000 1.140 5 I CB 0.871 38.883 38.000 0.020 0.000 1.327 5 I HN 0.343 nan 8.210 nan 0.000 0.491 6 P HA 0.148 nan 4.420 nan 0.000 0.264 6 P C 0.709 178.012 177.300 0.006 0.000 1.193 6 P CA 0.385 63.491 63.100 0.009 0.000 0.763 6 P CB 0.699 32.404 31.700 0.008 0.000 0.810 7 E N 3.021 123.224 120.200 0.005 0.000 2.187 7 E HA -0.220 4.131 4.350 0.001 0.000 0.199 7 E C 0.868 177.468 176.600 0.001 0.000 1.004 7 E CA 1.300 57.702 56.400 0.003 0.000 0.813 7 E CB -0.900 28.802 29.700 0.003 0.000 0.736 7 E HN 0.749 nan 8.360 nan 0.000 0.468 10 L N 0.000 121.219 121.223 -0.007 0.000 2.949 10 L HA 0.000 4.341 4.340 0.001 0.000 0.249 10 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 10 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 10 L HN 0.000 nan 8.230 nan 0.000 0.502