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 2gtw_1_C DATA FIRST_RESID 1 DATA SEQUENCE LAGIGILTV 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 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 1 L C 0.000 176.870 176.870 -0.000 0.000 1.165 1 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 1 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 2 A N 0.124 122.944 122.820 -0.000 0.000 2.450 2 A HA 0.547 4.867 4.320 -0.000 0.000 0.255 2 A C 1.021 178.605 177.584 -0.000 0.000 1.096 2 A CA 0.559 52.596 52.037 -0.000 0.000 0.778 2 A CB 0.443 19.443 19.000 -0.000 0.000 1.031 2 A HN 0.968 9.118 8.150 -0.000 0.000 0.494 3 G N 1.405 110.205 108.800 -0.000 0.000 3.088 3 G HA2 0.403 4.363 3.960 -0.000 0.000 0.217 3 G HA3 0.403 4.363 3.960 -0.000 0.000 0.217 3 G C 0.395 175.295 174.900 -0.000 0.000 1.159 3 G CA 0.663 45.763 45.100 -0.000 0.000 0.760 3 G HN 0.985 9.275 8.290 -0.000 0.000 0.550 4 I N -5.573 114.997 120.570 -0.000 0.000 2.865 4 I HA 0.767 4.937 4.170 -0.000 0.000 0.302 4 I C 0.801 176.918 176.117 -0.000 0.000 1.140 4 I CA -0.635 60.665 61.300 -0.000 0.000 1.021 4 I CB 2.176 40.176 38.000 -0.000 0.000 1.233 4 I HN 0.196 8.406 8.210 -0.000 0.000 0.427 5 G N 3.715 112.515 108.800 -0.000 0.000 2.175 5 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.244 5 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.244 5 G C -0.158 174.742 174.900 -0.000 0.000 0.982 5 G CA -0.039 45.061 45.100 -0.000 0.000 0.641 5 G HN 0.549 8.839 8.290 -0.000 0.000 0.527 6 I N 2.007 122.577 120.570 -0.000 0.000 2.313 6 I HA 0.478 4.648 4.170 -0.000 0.000 0.286 6 I C 0.613 176.730 176.117 -0.000 0.000 1.091 6 I CA -0.434 60.866 61.300 -0.000 0.000 1.216 6 I CB 0.249 38.249 38.000 -0.000 0.000 1.434 6 I HN 0.056 8.266 8.210 -0.000 0.000 0.487 7 L N 4.198 125.421 121.223 -0.000 0.000 2.313 7 L HA 0.517 4.857 4.340 -0.000 0.000 0.268 7 L C 0.809 177.679 176.870 -0.000 0.000 1.010 7 L CA -0.845 53.995 54.840 -0.000 0.000 0.814 7 L CB 2.188 44.247 42.059 -0.000 0.000 1.304 7 L HN 0.508 8.738 8.230 -0.000 0.000 0.441 8 T N -0.729 113.825 114.554 -0.000 0.000 2.930 8 T HA 0.286 4.636 4.350 -0.000 0.000 0.306 8 T C 0.311 175.011 174.700 -0.000 0.000 1.045 8 T CA -0.835 61.265 62.100 -0.000 0.000 1.134 8 T CB 0.972 69.840 68.868 -0.000 0.000 0.961 8 T HN 0.418 8.658 8.240 -0.000 0.000 0.545 9 V N 0.000 119.914 119.914 -0.000 0.000 2.409 9 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 9 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 9 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 9 V HN 0.000 8.190 8.190 -0.000 0.000 0.556