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 1tw6_1_C DATA FIRST_RESID 1 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 1 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 V N -1.636 118.278 119.914 -0.000 0.000 3.078 2 V HA 0.923 5.043 4.120 -0.000 0.000 0.311 2 V C -2.788 173.306 176.094 -0.000 0.000 1.138 2 V CA -1.906 60.394 62.300 -0.000 0.000 1.007 2 V CB 0.608 32.431 31.823 -0.000 0.000 1.045 2 V HN 0.865 9.055 8.190 -0.000 0.000 0.432 3 P HA 0.441 4.861 4.420 -0.000 0.000 0.269 3 P C 0.078 177.378 177.300 -0.000 0.000 1.209 3 P CA -0.162 62.938 63.100 -0.000 0.000 0.776 3 P CB 0.344 32.044 31.700 -0.000 0.000 0.876 4 I N 0.000 120.570 120.570 -0.000 0.000 2.984 4 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 4 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 4 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 4 I HN 0.000 8.210 8.210 -0.000 0.000 0.494