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 1ywh_1_B DATA FIRST_RESID 501 DATA SEQUENCE KSDXFXXYLW SSK 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 501 K HA 0.000 nan 4.320 nan 0.000 0.191 501 K C 0.000 176.611 176.600 0.018 0.000 0.988 501 K CA 0.000 56.296 56.287 0.015 0.000 0.838 501 K CB 0.000 32.507 32.500 0.012 0.000 1.064 502 S N 0.806 116.523 115.700 0.028 0.000 2.546 502 S HA 0.291 4.761 4.470 0.000 0.000 0.272 502 S C -1.649 172.992 174.600 0.067 0.000 1.140 502 S CA -0.689 57.535 58.200 0.040 0.000 0.920 502 S CB 1.555 64.773 63.200 0.030 0.000 1.083 502 S HN 0.352 nan 8.310 nan 0.000 0.476 509 L N -0.419 120.669 121.223 -0.225 0.000 2.187 509 L HA -0.130 4.210 4.340 0.000 0.000 0.213 509 L C 0.998 177.515 176.870 -0.587 0.000 1.100 509 L CA 2.286 56.860 54.840 -0.443 0.000 0.765 509 L CB -0.306 41.476 42.059 -0.461 0.000 0.904 509 L HN 0.468 nan 8.230 nan 0.000 0.437 510 W N -3.315 117.958 121.300 -0.044 0.000 2.904 510 W HA 0.213 4.873 4.660 0.000 0.000 0.265 510 W C 2.296 178.783 176.519 -0.052 0.000 1.138 510 W CA 0.412 57.737 57.345 -0.033 0.000 1.455 510 W CB 0.113 29.563 29.460 -0.016 0.000 0.924 510 W HN -0.147 nan 8.180 nan 0.000 0.619 511 S N -0.583 115.169 115.700 0.088 0.000 2.599 511 S HA 0.014 4.485 4.470 0.000 0.000 0.236 511 S C 0.974 175.531 174.600 -0.073 0.000 1.077 511 S CA 0.098 58.300 58.200 0.003 0.000 0.906 511 S CB -0.352 62.828 63.200 -0.033 0.000 0.804 511 S HN 0.043 nan 8.310 nan 0.000 0.497 512 S N 2.759 118.372 115.700 -0.144 0.000 2.537 512 S HA 0.244 4.714 4.470 0.000 0.000 0.286 512 S C -0.164 174.408 174.600 -0.048 0.000 1.299 512 S CA -0.022 58.084 58.200 -0.157 0.000 1.067 512 S CB 0.357 63.462 63.200 -0.159 0.000 0.864 512 S HN 0.112 nan 8.310 nan 0.000 0.494 513 K N 0.000 120.379 120.400 -0.034 0.000 0.000 513 K HA 0.000 4.320 4.320 0.000 0.000 0.000 513 K CA 0.000 56.280 56.287 -0.011 0.000 0.000 513 K CB 0.000 32.490 32.500 -0.017 0.000 0.000 513 K HN 0.000 nan 8.250 nan 0.000 0.000