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 1awv_1_H DATA FIRST_RESID 101 DATA SEQUENCE HVGPIA 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 V N -0.701 119.233 119.914 0.034 0.000 3.074 102 V HA 1.019 5.139 4.120 -0.000 0.000 0.314 102 V C 0.248 176.243 176.094 -0.165 0.000 1.117 102 V CA -0.197 62.071 62.300 -0.053 0.000 1.014 102 V CB 1.454 33.271 31.823 -0.010 0.000 1.057 102 V HN 1.506 nan 8.190 nan 0.000 0.438 103 G N 1.705 110.449 108.800 -0.092 0.000 3.187 103 G HA2 0.221 4.181 3.960 -0.000 0.000 0.682 103 G HA3 0.221 4.181 3.960 -0.000 0.000 0.682 103 G C -2.222 172.642 174.900 -0.061 0.000 1.266 103 G CA -0.306 44.739 45.100 -0.092 0.000 0.902 103 G HN 1.100 nan 8.290 nan 0.000 0.589 104 P HA 0.693 nan 4.420 nan 0.000 0.272 104 P C 0.093 177.376 177.300 -0.028 0.000 1.223 104 P CA -0.225 62.858 63.100 -0.028 0.000 0.784 104 P CB 1.107 32.794 31.700 -0.022 0.000 0.923 105 I N -1.630 118.929 120.570 -0.019 0.000 3.690 105 I HA 0.836 5.006 4.170 -0.000 0.000 0.280 105 I C 0.179 176.290 176.117 -0.011 0.000 1.145 105 I CA -1.251 60.039 61.300 -0.015 0.000 1.144 105 I CB 0.063 38.056 38.000 -0.011 0.000 1.378 105 I HN 0.690 nan 8.210 nan 0.000 0.478 106 A N 0.000 122.815 122.820 -0.008 0.000 2.254 106 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 106 A CA 0.000 52.034 52.037 -0.006 0.000 0.836 106 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486