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 3bzf_1_Q DATA FIRST_RESID 1 DATA SEQUENCE VMAPRALLL 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 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 1 V C 0.000 176.094 176.094 -0.000 0.000 1.182 1 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 1 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 2 M N 1.992 121.592 119.600 -0.000 0.000 2.163 2 M HA 0.853 5.333 4.480 -0.000 0.000 0.305 2 M C 0.597 176.897 176.300 -0.000 0.000 1.166 2 M CA 0.421 55.721 55.300 -0.000 0.000 1.132 2 M CB 0.645 33.245 32.600 -0.000 0.000 1.413 2 M HN 1.693 9.983 8.290 -0.000 0.000 0.478 3 A N 1.403 124.223 122.820 -0.000 0.000 2.566 3 A HA 0.280 4.600 4.320 -0.000 0.000 0.245 3 A C -1.658 175.926 177.584 -0.000 0.000 1.056 3 A CA -1.074 50.963 52.037 -0.000 0.000 0.757 3 A CB -0.992 18.008 19.000 -0.000 0.000 0.979 3 A HN 0.785 8.935 8.150 -0.000 0.000 0.508 4 P HA -0.008 4.412 4.420 -0.000 0.000 0.223 4 P C 0.387 177.687 177.300 -0.000 0.000 1.151 4 P CA 0.988 64.088 63.100 -0.000 0.000 0.787 4 P CB 0.228 31.928 31.700 -0.000 0.000 0.788 5 R N 0.117 120.617 120.500 -0.000 0.000 2.538 5 R HA 0.672 5.012 4.340 -0.000 0.000 0.292 5 R C -1.563 174.737 176.300 -0.000 0.000 1.008 5 R CA -0.789 55.311 56.100 -0.000 0.000 0.896 5 R CB 1.500 31.800 30.300 -0.000 0.000 1.187 5 R HN -0.137 8.133 8.270 -0.000 0.000 0.440 6 A N 5.895 128.715 122.820 -0.000 0.000 2.292 6 A HA 0.439 4.759 4.320 -0.000 0.000 0.319 6 A C -0.114 177.470 177.584 -0.000 0.000 1.206 6 A CA -0.822 51.215 52.037 -0.000 0.000 0.835 6 A CB 0.741 19.741 19.000 -0.000 0.000 1.164 6 A HN 0.735 8.885 8.150 -0.000 0.000 0.505 7 L N 2.116 123.339 121.223 -0.000 0.000 2.461 7 L HA 0.129 4.469 4.340 -0.000 0.000 0.272 7 L C -0.297 176.573 176.870 -0.000 0.000 1.197 7 L CA 0.071 54.911 54.840 -0.000 0.000 0.836 7 L CB 0.299 42.358 42.059 -0.000 0.000 1.105 7 L HN 0.580 8.810 8.230 -0.000 0.000 0.477 8 L N 4.088 125.311 121.223 -0.000 0.000 2.257 8 L HA 0.361 4.701 4.340 -0.000 0.000 0.290 8 L C 0.287 177.157 176.870 -0.000 0.000 1.044 8 L CA -0.220 54.620 54.840 -0.000 0.000 0.810 8 L CB 1.014 43.073 42.059 -0.000 0.000 1.193 8 L HN 0.445 8.675 8.230 -0.000 0.000 0.425 9 L N 0.000 121.223 121.223 -0.000 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 9 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 9 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 9 L HN 0.000 8.230 8.230 -0.000 0.000 0.502