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 1xb0_1_H DATA FIRST_RESID 901 DATA SEQUENCE AVPI 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 1.409 121.323 119.914 -0.000 0.000 3.114 902 V HA 0.698 4.818 4.120 -0.000 0.000 0.308 902 V C -2.117 173.977 176.094 -0.000 0.000 1.168 902 V CA -1.017 61.283 62.300 -0.000 0.000 1.015 902 V CB 1.911 33.734 31.823 -0.000 0.000 1.050 902 V HN 1.026 9.216 8.190 -0.000 0.000 0.433 903 P HA 0.463 4.883 4.420 -0.000 0.000 0.271 903 P C -0.579 176.721 177.300 -0.000 0.000 1.218 903 P CA -0.123 62.977 63.100 -0.000 0.000 0.780 903 P CB 0.959 32.659 31.700 -0.000 0.000 0.901 904 I N 0.000 120.570 120.570 -0.000 0.000 2.984 904 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 904 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 904 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 904 I HN 0.000 8.210 8.210 -0.000 0.000 0.494