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 1xb1_1_L DATA FIRST_RESID 901 DATA SEQUENCE AVPIA 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 901 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 901 A C 0.000 177.584 177.584 -0.000 0.000 1.274 901 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 901 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 902 V N 1.234 121.148 119.914 -0.000 0.000 2.888 902 V HA 0.585 4.705 4.120 -0.000 0.000 0.309 902 V C -2.568 173.526 176.094 -0.000 0.000 1.114 902 V CA -0.985 61.315 62.300 -0.000 0.000 0.940 902 V CB 1.533 33.356 31.823 -0.000 0.000 1.021 902 V HN 0.806 8.996 8.190 -0.000 0.000 0.426 903 P HA 0.497 4.917 4.420 -0.000 0.000 0.271 903 P C -0.731 176.569 177.300 -0.000 0.000 1.216 903 P CA -0.200 62.900 63.100 -0.000 0.000 0.776 903 P CB 0.378 32.078 31.700 -0.000 0.000 0.881 904 I N -0.937 119.633 120.570 -0.000 0.000 2.607 904 I HA 0.798 4.968 4.170 -0.000 0.000 0.305 904 I C 0.009 176.126 176.117 -0.000 0.000 0.995 904 I CA -1.331 59.969 61.300 -0.000 0.000 1.148 904 I CB 1.872 39.872 38.000 -0.000 0.000 1.323 904 I HN 0.250 8.460 8.210 -0.000 0.000 0.461 905 A N 0.000 122.820 122.820 -0.000 0.000 0.000 905 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 905 A CA 0.000 52.037 52.037 -0.000 0.000 0.000 905 A CB 0.000 19.000 19.000 -0.000 0.000 0.000 905 A HN 0.000 8.150 8.150 -0.000 0.000 0.000