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_P 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 1.961 121.561 119.600 -0.000 0.000 2.283 2 M HA 0.941 5.421 4.480 -0.000 0.000 0.314 2 M C 0.488 176.788 176.300 -0.000 0.000 1.153 2 M CA 0.215 55.515 55.300 -0.000 0.000 1.084 2 M CB 1.227 33.828 32.600 -0.000 0.000 1.468 2 M HN 1.820 10.110 8.290 -0.000 0.000 0.474 3 A N 1.649 124.469 122.820 -0.000 0.000 2.566 3 A HA 0.272 4.592 4.320 -0.000 0.000 0.245 3 A C -1.697 175.887 177.584 -0.000 0.000 1.056 3 A CA -0.983 51.054 52.037 -0.000 0.000 0.757 3 A CB -1.112 17.888 19.000 -0.000 0.000 0.979 3 A HN 0.808 8.958 8.150 -0.000 0.000 0.508 4 P HA 0.026 4.446 4.420 -0.000 0.000 0.233 4 P C 0.333 177.633 177.300 -0.000 0.000 1.167 4 P CA 0.883 63.983 63.100 -0.000 0.000 0.770 4 P CB 0.236 31.936 31.700 -0.000 0.000 0.837 5 R N 0.314 120.814 120.500 -0.000 0.000 2.502 5 R HA 0.660 5.000 4.340 -0.000 0.000 0.298 5 R C -1.562 174.738 176.300 -0.000 0.000 1.018 5 R CA -0.744 55.356 56.100 -0.000 0.000 0.899 5 R CB 1.294 31.594 30.300 -0.000 0.000 1.181 5 R HN -0.150 8.120 8.270 -0.000 0.000 0.444 6 A N 6.288 129.108 122.820 -0.000 0.000 2.249 6 A HA 0.376 4.696 4.320 -0.000 0.000 0.314 6 A C 0.156 177.740 177.584 -0.000 0.000 1.290 6 A CA -0.765 51.272 52.037 -0.000 0.000 0.893 6 A CB 0.519 19.519 19.000 -0.000 0.000 1.165 6 A HN 0.802 8.952 8.150 -0.000 0.000 0.530 7 L N 2.100 123.323 121.223 -0.000 0.000 2.605 7 L HA -0.070 4.270 4.340 -0.000 0.000 0.296 7 L C -0.113 176.757 176.870 -0.000 0.000 1.255 7 L CA 0.502 55.342 54.840 -0.000 0.000 0.879 7 L CB 0.061 42.120 42.059 -0.000 0.000 1.124 7 L HN 0.572 8.802 8.230 -0.000 0.000 0.507 8 L N 4.643 125.866 121.223 -0.000 0.000 2.257 8 L HA 0.361 4.701 4.340 -0.000 0.000 0.290 8 L C 0.289 177.159 176.870 -0.000 0.000 1.044 8 L CA -0.252 54.588 54.840 -0.000 0.000 0.810 8 L CB 1.081 43.140 42.059 -0.000 0.000 1.193 8 L HN 0.467 8.697 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