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 1g3f_1_B DATA FIRST_RESID 901 DATA SEQUENCE AVPIAQKSE 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 1.113 121.027 119.914 -0.000 0.000 2.686 902 V HA 0.402 4.522 4.120 -0.000 0.000 0.295 902 V C -1.866 174.228 176.094 -0.000 0.000 1.057 902 V CA -2.319 59.981 62.300 -0.000 0.000 1.012 902 V CB 0.397 32.221 31.823 -0.000 0.000 1.006 902 V HN 0.054 8.244 8.190 -0.000 0.000 0.477 903 P HA 0.233 4.653 4.420 -0.000 0.000 0.276 903 P C 0.172 177.472 177.300 -0.000 0.000 1.264 903 P CA -0.349 62.751 63.100 -0.000 0.000 0.769 903 P CB 0.639 32.339 31.700 -0.000 0.000 0.840 904 I N 5.122 125.692 120.570 -0.000 0.000 2.053 904 I HA -0.609 3.561 4.170 -0.000 0.000 0.227 904 I C 1.389 177.506 176.117 -0.000 0.000 1.017 904 I CA 2.134 63.434 61.300 -0.000 0.000 1.315 904 I CB 0.070 38.070 38.000 -0.000 0.000 1.036 904 I HN 0.306 8.516 8.210 -0.000 0.000 0.386 905 A N -3.280 119.540 122.820 -0.000 0.000 1.888 905 A HA -0.483 3.837 4.320 -0.000 0.000 0.344 905 A C 1.130 178.714 177.584 -0.000 0.000 1.767 905 A CA 2.341 54.377 52.037 -0.000 0.000 1.063 905 A CB -1.442 17.558 19.000 -0.000 0.000 1.470 905 A HN -0.145 8.005 8.150 -0.000 0.000 0.706 906 Q N -0.804 118.996 119.800 -0.000 0.000 1.914 906 Q HA -0.559 3.781 4.340 -0.000 0.000 0.217 906 Q C 0.916 176.916 176.000 -0.000 0.000 2.819 906 Q CA 2.375 58.178 55.803 -0.000 0.000 0.438 906 Q CB -1.198 27.540 28.738 -0.000 0.000 0.787 906 Q HN 0.330 8.583 8.270 -0.000 0.017 0.466 907 K N 0.522 120.922 120.400 -0.000 0.000 6.999 907 K HA -0.393 3.927 4.320 -0.000 0.000 0.344 907 K C -0.457 176.143 176.600 -0.000 0.000 0.603 907 K CA 2.044 58.331 56.287 -0.000 0.000 1.181 907 K CB -1.275 31.225 32.500 -0.000 0.000 0.790 907 K HN 0.241 8.472 8.250 -0.000 0.019 0.953 908 S N 0.831 116.531 115.700 -0.000 0.000 2.446 908 S HA 0.151 4.621 4.470 -0.000 0.000 0.230 908 S C -1.697 172.903 174.600 -0.000 0.000 1.051 908 S CA 0.322 58.522 58.200 -0.000 0.000 1.113 908 S CB 1.923 65.123 63.200 -0.000 0.000 1.184 908 S HN -0.179 8.131 8.310 -0.000 0.000 0.435 909 E N 0.000 120.200 120.200 -0.000 0.000 2.725 909 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 909 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 909 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 909 E HN 0.000 8.360 8.360 -0.000 0.000 0.440