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 1utc_1_Q DATA FIRST_RESID 1 DATA SEQUENCE TLPWDLW 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.777 174.700 0.128 0.000 1.109 1 T CA 0.000 62.173 62.100 0.123 0.000 1.349 1 T CB 0.000 68.918 68.868 0.084 0.000 0.612 2 L N 5.668 127.004 121.223 0.188 0.000 2.319 2 L HA 0.491 4.831 4.340 -0.000 0.000 0.280 2 L C -2.289 174.744 176.870 0.272 0.000 1.099 2 L CA -1.669 53.298 54.840 0.212 0.000 0.828 2 L CB 0.375 42.585 42.059 0.251 0.000 1.150 2 L HN -0.045 nan 8.230 nan 0.000 0.442 3 P HA -0.008 nan 4.420 nan 0.000 0.275 3 P C 0.543 177.573 177.300 -0.450 0.000 1.228 3 P CA -0.353 62.680 63.100 -0.112 0.000 0.786 3 P CB 0.399 31.992 31.700 -0.179 0.000 0.927 4 W N 4.706 125.521 121.300 -0.808 0.000 2.331 4 W HA -0.188 4.472 4.660 0.000 0.000 0.291 4 W C 0.704 176.721 176.519 -0.837 0.000 1.214 4 W CA 1.770 58.103 57.345 -1.688 0.000 1.228 4 W CB -1.666 26.946 29.460 -1.414 0.000 1.135 4 W HN 0.337 nan 8.180 nan 0.000 0.537 5 D N 1.297 120.743 120.400 -1.591 0.000 2.310 5 D HA -0.174 4.466 4.640 -0.000 0.000 0.212 5 D C 2.023 178.019 176.300 -0.507 0.000 0.965 5 D CA 0.912 54.145 54.000 -1.278 0.000 0.879 5 D CB -1.018 38.960 40.800 -1.369 0.000 0.921 5 D HN 0.325 nan 8.370 nan 0.000 0.510 6 L N -1.138 119.883 121.223 -0.336 0.000 2.567 6 L HA 0.119 4.459 4.340 -0.000 0.000 0.225 6 L C 0.883 177.835 176.870 0.137 0.000 1.119 6 L CA -0.469 54.325 54.840 -0.078 0.000 0.871 6 L CB -0.184 41.851 42.059 -0.040 0.000 1.036 6 L HN -0.062 nan 8.230 nan 0.000 0.459 7 W N 0.000 121.287 121.300 -0.022 0.000 2.388 7 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 7 W CA 0.000 57.365 57.345 0.033 0.000 1.226 7 W CB 0.000 29.520 29.460 0.100 0.000 1.126 7 W HN 0.000 nan 8.180 nan 0.000 0.535