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 2pvc_1_D DATA FIRST_RESID 501 DATA SEQUENCE ARTKQTA 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 501 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 501 A C 0.000 177.584 177.584 -0.000 0.000 1.274 501 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 501 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 502 R N 0.121 120.621 120.500 -0.000 0.000 2.599 502 R HA 0.680 5.020 4.340 -0.000 0.000 0.295 502 R C -0.580 175.720 176.300 -0.000 0.000 0.963 502 R CA -0.159 55.941 56.100 -0.000 0.000 0.883 502 R CB 1.613 31.913 30.300 -0.000 0.000 1.171 502 R HN 0.895 9.165 8.270 -0.000 0.000 0.450 503 T N 0.770 115.324 114.554 -0.000 0.000 2.936 503 T HA 0.653 5.003 4.350 -0.000 0.000 0.282 503 T C -0.909 173.791 174.700 -0.000 0.000 1.003 503 T CA -0.521 61.579 62.100 -0.000 0.000 1.005 503 T CB 1.021 69.889 68.868 -0.000 0.000 1.097 503 T HN 0.709 8.949 8.240 -0.000 0.000 0.532 504 K N 1.166 121.566 120.400 -0.000 0.000 2.740 504 K HA 0.394 4.714 4.320 -0.000 0.000 0.279 504 K C -1.963 174.637 176.600 -0.000 0.000 1.038 504 K CA -0.907 55.380 56.287 -0.000 0.000 0.887 504 K CB 0.901 33.401 32.500 -0.000 0.000 1.411 504 K HN 0.676 8.926 8.250 -0.000 0.000 0.381 505 Q N 2.130 121.930 119.800 -0.000 0.000 2.284 505 Q HA 0.459 4.799 4.340 -0.000 0.000 0.269 505 Q C -1.534 174.466 176.000 -0.000 0.000 1.026 505 Q CA -0.566 55.237 55.803 -0.000 0.000 0.831 505 Q CB 2.657 31.395 28.738 -0.000 0.000 1.322 505 Q HN 0.801 9.071 8.270 -0.000 0.000 0.419 506 T N 1.447 116.001 114.554 -0.000 0.000 2.924 506 T HA 0.816 5.166 4.350 -0.000 0.000 0.291 506 T C -0.625 174.075 174.700 -0.000 0.000 1.045 506 T CA -0.311 61.789 62.100 -0.000 0.000 1.015 506 T CB 1.635 70.503 68.868 -0.000 0.000 1.103 506 T HN 0.711 8.951 8.240 -0.000 0.000 0.496 507 A N 0.000 122.820 122.820 -0.000 0.000 2.254 507 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 507 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 507 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 507 A HN 0.000 8.150 8.150 -0.000 0.000 0.486