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_M DATA FIRST_RESID 106 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 106 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 106 T C 0.000 174.700 174.700 -0.000 0.000 1.109 106 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 106 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 107 K N 0.586 120.986 120.400 -0.000 0.000 2.295 107 K HA 0.805 5.125 4.320 -0.000 0.000 0.239 107 K C -1.356 175.244 176.600 -0.000 0.000 0.991 107 K CA -0.796 55.491 56.287 -0.000 0.000 0.845 107 K CB 1.931 34.431 32.500 -0.000 0.000 1.197 107 K HN 0.555 8.805 8.250 -0.000 0.000 0.441 108 C N 2.186 121.486 119.300 -0.000 0.000 2.281 108 C HA 0.431 4.891 4.460 -0.000 0.000 0.325 108 C C -0.340 174.650 174.990 -0.000 0.000 1.282 108 C CA -0.781 58.237 59.018 -0.000 0.000 1.640 108 C CB 0.404 28.144 27.740 -0.000 0.000 2.288 108 C HN 0.504 8.734 8.230 -0.000 0.000 0.507 109 V N 6.094 126.008 119.914 -0.000 0.000 2.383 109 V HA 0.242 4.362 4.120 -0.000 0.000 0.275 109 V C 0.848 176.942 176.094 -0.000 0.000 1.036 109 V CA 0.109 62.409 62.300 -0.000 0.000 0.889 109 V CB 0.880 32.703 31.823 -0.000 0.000 0.985 109 V HN 0.895 9.085 8.190 -0.000 0.000 0.459 110 I N 2.470 123.040 120.570 -0.000 0.000 4.139 110 I HA 0.469 4.639 4.170 -0.000 0.000 0.335 110 I C 0.173 176.290 176.117 -0.000 0.000 1.327 110 I CA 0.483 61.783 61.300 -0.000 0.000 1.112 110 I CB 0.261 38.261 38.000 -0.000 0.000 1.058 110 I HN 0.356 8.566 8.210 -0.000 0.000 0.396 111 L N 0.000 121.223 121.223 -0.000 0.000 2.949 111 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 111 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 111 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 111 L HN 0.000 8.230 8.230 -0.000 0.000 0.502