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_E 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 -0.703 119.797 120.500 -0.000 0.000 3.006 502 R HA 0.867 5.207 4.340 -0.000 0.000 0.235 502 R C -0.546 175.754 176.300 -0.000 0.000 1.362 502 R CA 0.184 56.284 56.100 -0.000 0.000 1.067 502 R CB 1.953 32.252 30.300 -0.000 0.000 1.396 502 R HN 0.952 9.222 8.270 -0.000 0.000 0.504 503 T N -0.159 114.395 114.554 -0.000 0.000 2.896 503 T HA 0.572 4.922 4.350 -0.000 0.000 0.297 503 T C -1.885 172.815 174.700 -0.000 0.000 1.108 503 T CA -0.747 61.353 62.100 -0.000 0.000 1.004 503 T CB 1.156 70.024 68.868 -0.000 0.000 1.159 503 T HN 0.690 8.930 8.240 -0.000 0.000 0.499 504 K N 1.640 122.040 120.400 -0.000 0.000 2.578 504 K HA 0.650 4.970 4.320 -0.000 0.000 0.287 504 K C -1.748 174.852 176.600 -0.000 0.000 1.010 504 K CA -1.025 55.262 56.287 -0.000 0.000 0.889 504 K CB 1.797 34.297 32.500 -0.000 0.000 1.514 504 K HN 0.596 8.846 8.250 -0.000 0.000 0.424 505 Q N 0.947 120.747 119.800 -0.000 0.000 2.345 505 Q HA 0.538 4.878 4.340 -0.000 0.000 0.275 505 Q C -1.681 174.319 176.000 -0.000 0.000 1.063 505 Q CA -0.574 55.229 55.803 -0.000 0.000 0.819 505 Q CB 2.826 31.564 28.738 -0.000 0.000 1.356 505 Q HN 0.814 9.084 8.270 -0.000 0.000 0.418 506 T N 0.888 115.442 114.554 -0.000 0.000 3.087 506 T HA 0.727 5.077 4.350 -0.000 0.000 0.351 506 T C -1.699 173.001 174.700 -0.000 0.000 1.520 506 T CA -0.255 61.845 62.100 -0.000 0.000 1.111 506 T CB 1.474 70.342 68.868 -0.000 0.000 1.353 506 T HN 0.768 9.008 8.240 -0.000 0.000 0.481 507 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