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 2ejy_1_B DATA FIRST_RESID 123 DATA SEQUENCE RKEYCI 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 123 R HA 0.000 4.356 4.340 0.027 0.000 0.208 123 R C 0.000 176.312 176.300 0.019 0.000 0.893 123 R CA 0.000 56.112 56.100 0.020 0.000 0.921 123 R CB 0.000 30.310 30.300 0.017 0.000 0.687 124 K N 1.191 121.615 120.400 0.040 0.000 2.395 124 K HA 0.504 4.818 4.320 -0.011 0.000 0.245 124 K C -1.810 174.823 176.600 0.055 0.000 1.017 124 K CA -0.755 55.552 56.287 0.034 0.000 0.852 124 K CB 2.709 35.261 32.500 0.087 0.000 1.311 124 K HN 0.747 9.030 8.250 0.054 0.000 0.452 125 E N 0.195 120.392 120.200 -0.006 0.000 2.335 125 E HA 0.150 4.584 4.350 0.140 0.000 0.280 125 E C -1.946 174.611 176.600 -0.071 0.000 0.918 125 E CA -0.518 55.904 56.400 0.036 0.000 0.765 125 E CB 1.394 31.096 29.700 0.003 0.000 1.218 125 E HN 0.120 8.407 8.360 -0.122 0.000 0.425 126 Y N 1.471 121.771 120.300 -0.000 0.000 2.364 126 Y HA 0.290 4.840 4.550 -0.000 0.000 0.340 126 Y C -0.525 175.375 175.900 -0.000 0.000 0.975 126 Y CA -0.480 57.620 58.100 -0.000 0.000 1.089 126 Y CB 1.530 39.990 38.460 -0.000 0.000 1.192 126 Y HN 0.057 8.516 8.280 0.298 0.000 0.454 127 C N 6.153 125.516 119.300 0.105 0.000 2.264 127 C HA 0.363 4.864 4.460 0.068 0.000 0.324 127 C C -1.054 173.984 174.990 0.080 0.000 1.267 127 C CA -0.505 58.554 59.018 0.068 0.000 1.618 127 C CB -1.303 26.451 27.740 0.023 0.000 2.278 127 C HN 0.461 8.724 8.230 0.056 0.000 0.499 128 I N 0.000 120.612 120.570 0.070 0.000 2.984 128 I HA 0.000 4.201 4.170 0.052 0.000 0.288 128 I CA 0.000 61.333 61.300 0.055 0.000 1.566 128 I CB 0.000 38.037 38.000 0.062 0.000 1.214 128 I HN 0.000 8.248 8.210 0.064 0.000 0.494