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 2wo6_1_C DATA FIRST_RESID 5 DATA SEQUENCE ARPGTPAL 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 5 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 5 A C 0.000 177.584 177.584 -0.000 0.000 1.274 5 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 5 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 6 R N 2.021 122.521 120.500 -0.000 0.000 2.713 6 R HA 0.447 4.787 4.340 -0.000 0.000 0.282 6 R C -2.998 173.302 176.300 -0.000 0.000 1.472 6 R CA -0.877 55.223 56.100 -0.000 0.000 1.060 6 R CB 0.882 31.182 30.300 -0.000 0.000 1.237 6 R HN 0.674 8.944 8.270 -0.000 0.000 0.484 7 P HA 0.549 4.969 4.420 -0.000 0.000 0.280 7 P C -0.111 177.189 177.300 -0.000 0.000 1.244 7 P CA -0.155 62.945 63.100 -0.000 0.000 0.784 7 P CB 1.115 32.815 31.700 -0.000 0.000 0.913 8 G N 0.765 109.565 108.800 -0.000 0.000 2.491 8 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.508 8 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.508 8 G C -0.287 174.613 174.900 -0.000 0.000 1.143 8 G CA -0.966 44.134 45.100 -0.000 0.000 1.277 8 G HN 0.559 8.848 8.290 -0.000 0.000 0.599 9 T N 3.673 118.227 114.554 -0.000 0.000 2.871 9 T HA 0.372 4.723 4.350 -0.000 0.000 0.296 9 T C -1.280 173.420 174.700 -0.000 0.000 0.998 9 T CA 0.001 62.100 62.100 -0.000 0.000 1.162 9 T CB 0.631 69.499 68.868 -0.000 0.000 0.947 9 T HN 0.448 8.688 8.240 -0.000 0.000 0.536 10 P HA 0.268 4.688 4.420 -0.000 0.000 0.263 10 P C -0.555 176.745 177.300 -0.000 0.000 1.175 10 P CA -0.071 63.029 63.100 -0.000 0.000 0.761 10 P CB 0.299 32.000 31.700 -0.000 0.000 0.794 11 A N 2.824 125.644 122.820 -0.000 0.000 2.261 11 A HA 0.569 4.889 4.320 -0.000 0.000 0.323 11 A C -0.178 177.406 177.584 -0.000 0.000 1.107 11 A CA -0.476 51.561 52.037 -0.000 0.000 0.883 11 A CB 0.182 19.182 19.000 -0.000 0.000 1.251 11 A HN 0.414 8.564 8.150 -0.000 0.000 0.502 12 L N 0.000 121.223 121.223 -0.000 0.000 2.949 12 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 12 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 12 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 12 L HN 0.000 8.230 8.230 -0.000 0.000 0.502