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 1ktl_1_Q DATA FIRST_RESID 1 DATA SEQUENCE VTAPRTLLL 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 T N 2.036 116.590 114.554 -0.000 0.000 2.766 2 T HA 0.639 4.989 4.350 -0.000 0.000 0.295 2 T C 0.691 175.391 174.700 -0.000 0.000 1.024 2 T CA 0.539 62.639 62.100 -0.000 0.000 1.018 2 T CB 1.156 70.024 68.868 -0.000 0.000 1.002 2 T HN 1.691 9.931 8.240 -0.000 0.000 0.532 3 A N 2.980 125.800 122.820 -0.000 0.000 2.477 3 A HA 0.344 4.664 4.320 -0.000 0.000 0.246 3 A C -0.342 177.242 177.584 -0.000 0.000 1.078 3 A CA -1.160 50.877 52.037 -0.000 0.000 0.770 3 A CB -0.263 18.737 19.000 -0.000 0.000 1.011 3 A HN 0.694 8.844 8.150 -0.000 0.000 0.494 4 P HA -0.155 4.265 4.420 -0.000 0.000 0.214 4 P C 0.460 177.760 177.300 -0.000 0.000 1.163 4 P CA 1.319 64.419 63.100 -0.000 0.000 0.889 4 P CB 0.228 31.928 31.700 -0.000 0.000 0.790 5 R N -1.223 119.277 120.500 -0.000 0.000 2.725 5 R HA 0.462 4.802 4.340 -0.000 0.000 0.277 5 R C -0.945 175.355 176.300 -0.000 0.000 0.987 5 R CA -0.411 55.689 56.100 -0.000 0.000 0.901 5 R CB 2.113 32.413 30.300 -0.000 0.000 1.207 5 R HN -0.105 8.165 8.270 -0.000 0.000 0.463 6 T N 2.328 116.882 114.554 -0.000 0.000 2.936 6 T HA 0.416 4.766 4.350 -0.000 0.000 0.282 6 T C -0.061 174.639 174.700 -0.000 0.000 1.003 6 T CA -0.714 61.386 62.100 -0.000 0.000 1.005 6 T CB 0.686 69.554 68.868 -0.000 0.000 1.097 6 T HN 0.311 8.551 8.240 -0.000 0.000 0.532 7 L N 3.289 124.512 121.223 -0.000 0.000 2.416 7 L HA 0.285 4.625 4.340 -0.000 0.000 0.272 7 L C 0.083 176.953 176.870 -0.000 0.000 1.161 7 L CA -0.370 54.470 54.840 -0.000 0.000 0.845 7 L CB 0.572 42.631 42.059 -0.000 0.000 1.119 7 L HN 0.557 8.787 8.230 -0.000 0.000 0.464 8 L N 4.766 125.989 121.223 -0.000 0.000 2.265 8 L HA 0.364 4.704 4.340 -0.000 0.000 0.288 8 L C 0.049 176.919 176.870 -0.000 0.000 1.058 8 L CA 0.262 55.102 54.840 -0.000 0.000 0.809 8 L CB 0.807 42.866 42.059 -0.000 0.000 1.179 8 L HN 0.397 8.627 8.230 -0.000 0.000 0.429 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