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 1pcg_1_F DATA FIRST_RESID 1 DATA SEQUENCE KXILCRLLQ 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 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1 K C 0.000 176.600 176.600 -0.000 0.000 0.988 1 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 1 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 4 L N 2.033 123.256 121.223 -0.000 0.000 2.042 4 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 4 L C 2.402 179.272 176.870 -0.000 0.000 1.076 4 L CA 2.528 57.368 54.840 -0.000 0.000 0.749 4 L CB -0.502 41.557 42.059 -0.000 0.000 0.893 4 L HN 0.513 8.743 8.230 -0.000 0.000 0.432 5 C N -0.895 118.405 119.300 -0.000 0.000 2.450 5 C HA -0.059 4.401 4.460 -0.000 0.000 0.279 5 C C 2.655 177.645 174.990 -0.000 0.000 1.335 5 C CA 0.378 59.396 59.018 -0.000 0.000 1.749 5 C CB -1.148 26.592 27.740 -0.000 0.000 1.963 5 C HN 0.495 8.725 8.230 -0.000 0.000 0.501 6 R N 1.241 121.741 120.500 -0.000 0.000 2.070 6 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 6 R C 2.106 178.406 176.300 -0.000 0.000 1.138 6 R CA 1.346 57.446 56.100 -0.000 0.000 0.936 6 R CB -0.568 29.732 30.300 -0.000 0.000 0.839 6 R HN 0.479 8.749 8.270 -0.000 0.000 0.429 7 L N 0.712 121.935 121.223 -0.000 0.000 2.131 7 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 7 L C 2.380 179.250 176.870 -0.000 0.000 1.092 7 L CA 1.055 55.895 54.840 -0.000 0.000 0.759 7 L CB -0.435 41.624 42.059 -0.000 0.000 0.903 7 L HN 0.222 8.452 8.230 -0.000 0.000 0.435 8 L N -1.149 120.074 121.223 -0.000 0.000 2.068 8 L HA -0.067 4.273 4.340 -0.000 0.000 0.204 8 L C 1.631 178.501 176.870 -0.000 0.000 1.076 8 L CA 0.549 55.389 54.840 -0.000 0.000 0.753 8 L CB -0.187 41.872 42.059 -0.000 0.000 0.910 8 L HN 0.307 8.537 8.230 -0.000 0.000 0.439 9 Q N 0.000 119.800 119.800 -0.000 0.000 2.315 9 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 9 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 9 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 9 Q HN 0.000 8.270 8.270 -0.000 0.000 0.481