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 1awr_1_K DATA FIRST_RESID 101 DATA SEQUENCE HAGPIA 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 101 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 101 H C 0.000 175.328 175.328 -0.000 0.000 0.993 101 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 101 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 102 A N 2.079 124.927 122.820 0.046 0.000 2.306 102 A HA 0.912 5.232 4.320 0.000 0.000 0.330 102 A C 0.420 178.022 177.584 0.030 0.000 1.146 102 A CA 0.053 52.109 52.037 0.031 0.000 0.827 102 A CB 1.535 20.537 19.000 0.003 0.000 1.178 102 A HN 1.017 nan 8.150 nan 0.000 0.490 103 G N 0.906 109.722 108.800 0.026 0.000 2.333 103 G HA2 0.438 4.398 3.960 0.000 0.000 0.330 103 G HA3 0.438 4.398 3.960 0.000 0.000 0.330 103 G C -3.137 171.774 174.900 0.019 0.000 1.465 103 G CA -0.342 44.771 45.100 0.021 0.000 0.996 103 G HN 0.959 nan 8.290 nan 0.000 0.655 104 P HA 0.802 nan 4.420 nan 0.000 0.287 104 P C -0.089 177.218 177.300 0.012 0.000 1.270 104 P CA -0.640 62.467 63.100 0.011 0.000 0.844 104 P CB 1.706 33.411 31.700 0.008 0.000 1.068 105 I N -2.451 118.125 120.570 0.010 0.000 3.457 105 I HA 0.829 4.999 4.170 0.000 0.000 0.307 105 I C -0.481 175.640 176.117 0.006 0.000 1.138 105 I CA -1.129 60.175 61.300 0.008 0.000 0.974 105 I CB 1.458 39.463 38.000 0.008 0.000 1.324 105 I HN 0.736 nan 8.210 nan 0.000 0.485 106 A N 0.000 122.823 122.820 0.005 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 52.039 52.037 0.003 0.000 0.836 106 A CB 0.000 19.002 19.000 0.003 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486