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 2pku_1_B DATA FIRST_RESID 121 DATA SEQUENCE ESVKI 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 121 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 121 E C 0.000 176.600 176.600 -0.000 0.000 1.382 121 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 121 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 122 S N 4.174 119.874 115.700 -0.000 0.000 2.737 122 S HA 0.241 4.711 4.470 -0.000 0.000 0.269 122 S C -1.163 173.437 174.600 -0.000 0.000 1.150 122 S CA -0.165 58.035 58.200 -0.000 0.000 1.077 122 S CB 0.938 64.138 63.200 -0.000 0.000 1.075 122 S HN 0.097 8.407 8.310 -0.000 0.000 0.476 123 V N 4.781 124.695 119.914 -0.000 0.000 2.485 123 V HA -0.086 4.034 4.120 -0.000 0.000 0.287 123 V C -0.115 175.979 176.094 -0.000 0.000 1.022 123 V CA 0.325 62.625 62.300 -0.000 0.000 1.067 123 V CB 0.085 31.908 31.823 -0.000 0.000 0.967 123 V HN 0.109 8.299 8.190 -0.000 0.000 0.479 124 K N 7.858 128.258 120.400 -0.000 0.000 2.183 124 K HA 0.277 4.597 4.320 -0.000 0.000 0.274 124 K C -1.394 175.206 176.600 -0.000 0.000 1.009 124 K CA -0.323 55.964 56.287 -0.000 0.000 0.888 124 K CB 0.335 32.835 32.500 -0.000 0.000 1.078 124 K HN 0.179 8.429 8.250 -0.000 0.000 0.459 125 I N 0.000 120.570 120.570 -0.000 0.000 0.000 125 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 125 I CA 0.000 61.300 61.300 -0.000 0.000 0.000 125 I CB 0.000 38.000 38.000 -0.000 0.000 0.000 125 I HN 0.000 8.210 8.210 -0.000 0.000 0.000