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 1n4r_1_Q DATA FIRST_RESID 506 DATA SEQUENCE TKCVIL 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 506 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 506 T C 0.000 174.700 174.700 -0.000 0.000 1.109 506 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 506 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 507 K N 0.578 120.978 120.400 -0.000 0.000 2.295 507 K HA 0.805 5.125 4.320 -0.000 0.000 0.239 507 K C -1.355 175.245 176.600 -0.000 0.000 0.991 507 K CA -0.796 55.491 56.287 -0.000 0.000 0.845 507 K CB 1.931 34.431 32.500 -0.000 0.000 1.197 507 K HN 0.560 8.810 8.250 -0.000 0.000 0.441 508 C N 2.180 121.480 119.300 -0.000 0.000 2.281 508 C HA 0.431 4.891 4.460 -0.000 0.000 0.325 508 C C -0.336 174.654 174.990 -0.000 0.000 1.282 508 C CA -0.783 58.235 59.018 -0.000 0.000 1.640 508 C CB 0.424 28.164 27.740 -0.000 0.000 2.288 508 C HN 0.507 8.737 8.230 -0.000 0.000 0.507 509 V N 6.098 126.012 119.914 -0.000 0.000 2.364 509 V HA 0.242 4.362 4.120 -0.000 0.000 0.272 509 V C 0.851 176.945 176.094 -0.000 0.000 1.036 509 V CA 0.117 62.417 62.300 -0.000 0.000 0.880 509 V CB 0.870 32.693 31.823 -0.000 0.000 0.991 509 V HN 0.894 9.084 8.190 -0.000 0.000 0.460 510 I N 2.469 123.039 120.570 -0.000 0.000 4.139 510 I HA 0.474 4.644 4.170 -0.000 0.000 0.335 510 I C 0.148 176.265 176.117 -0.000 0.000 1.327 510 I CA 0.460 61.760 61.300 -0.000 0.000 1.112 510 I CB 0.254 38.254 38.000 -0.000 0.000 1.058 510 I HN 0.357 8.567 8.210 -0.000 0.000 0.396 511 L N 0.000 121.223 121.223 -0.000 0.000 2.949 511 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 511 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 511 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 511 L HN 0.000 8.230 8.230 -0.000 0.000 0.502