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 1nb3_1_T DATA FIRST_RESID 76 DATA SEQUENCE EPQNCSAT 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 76 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 76 E C 0.000 176.600 176.600 -0.000 0.000 1.382 76 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 76 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 77 P HA 0.079 4.499 4.420 -0.000 0.000 0.267 77 P C -1.029 176.271 177.300 -0.000 0.000 1.205 77 P CA -0.142 62.958 63.100 -0.000 0.000 0.765 77 P CB 0.510 32.210 31.700 -0.000 0.000 0.828 78 Q N 2.554 122.354 119.800 -0.000 0.000 2.257 78 Q HA -0.025 4.315 4.340 -0.000 0.000 0.273 78 Q C 0.007 176.007 176.000 -0.000 0.000 1.153 78 Q CA 0.388 56.191 55.803 -0.000 0.000 0.922 78 Q CB -0.029 28.709 28.738 -0.000 0.000 1.242 78 Q HN 0.355 8.625 8.270 -0.000 0.000 0.409 79 N N 2.009 120.709 118.700 -0.000 0.000 2.439 79 N HA 0.213 4.953 4.740 -0.000 0.000 0.249 79 N C -0.586 174.924 175.510 -0.000 0.000 1.003 79 N CA -0.083 52.967 53.050 -0.000 0.000 0.942 79 N CB 0.577 39.064 38.487 -0.000 0.000 1.115 79 N HN 0.594 8.974 8.380 -0.000 0.000 0.505 80 C N 0.845 120.145 119.300 -0.000 0.000 3.977 80 C HA 0.165 4.625 4.460 -0.000 0.000 0.336 80 C C 1.284 176.274 174.990 -0.000 0.000 1.634 80 C CA -0.062 58.956 59.018 -0.000 0.000 1.870 80 C CB -0.694 27.046 27.740 -0.000 0.000 2.018 80 C HN 0.679 8.909 8.230 -0.000 0.000 0.479 81 S N 1.077 116.777 115.700 -0.000 0.000 2.763 81 S HA 0.573 5.043 4.470 -0.000 0.000 0.237 81 S C 0.724 175.324 174.600 -0.000 0.000 0.966 81 S CA 0.921 59.121 58.200 -0.000 0.000 1.017 81 S CB -0.485 62.715 63.200 -0.000 0.000 0.780 81 S HN 0.636 8.946 8.310 -0.000 0.000 0.476 82 A N 1.054 123.874 122.820 -0.000 0.000 3.975 82 A HA 0.687 5.007 4.320 -0.000 0.000 0.169 82 A C 0.776 178.360 177.584 -0.000 0.000 1.707 82 A CA 0.278 52.315 52.037 -0.000 0.000 1.474 82 A CB -0.512 18.488 19.000 -0.000 0.000 1.327 82 A HN 0.560 8.710 8.150 -0.000 0.000 0.500 83 T N 0.000 114.554 114.554 -0.000 0.000 3.816 83 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 83 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 83 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 83 T HN 0.000 8.240 8.240 -0.000 0.000 0.658