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 1hi6_1_C DATA FIRST_RESID 1 DATA SEQUENCE DATPEWLGAR L 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.341 176.300 0.068 0.000 2.045 1 D CA 0.000 54.035 54.000 0.058 0.000 0.868 1 D CB 0.000 40.837 40.800 0.062 0.000 0.688 2 A N 0.688 123.584 122.820 0.127 0.000 2.340 2 A HA 0.613 4.933 4.320 0.000 0.000 0.268 2 A C 0.639 178.322 177.584 0.167 0.000 1.100 2 A CA 0.526 52.646 52.037 0.138 0.000 0.803 2 A CB 0.463 19.657 19.000 0.324 0.000 1.043 2 A HN 0.433 nan 8.150 nan 0.000 0.488 3 T N -1.266 113.345 114.554 0.095 0.000 2.937 3 T HA 0.557 4.907 4.350 0.000 0.000 0.283 3 T C -2.295 172.504 174.700 0.165 0.000 1.012 3 T CA -1.742 60.419 62.100 0.101 0.000 0.997 3 T CB 1.003 69.891 68.868 0.033 0.000 1.136 3 T HN 0.233 nan 8.240 nan 0.000 0.551 4 P HA -0.015 nan 4.420 nan 0.000 0.234 4 P C 0.564 177.951 177.300 0.145 0.000 1.162 4 P CA 0.603 63.799 63.100 0.160 0.000 0.759 4 P CB -0.393 31.363 31.700 0.093 0.000 0.813 5 E N -2.281 117.957 120.200 0.064 0.000 2.441 5 E HA -0.104 4.246 4.350 0.000 0.000 0.210 5 E C 0.651 177.220 176.600 -0.051 0.000 1.306 5 E CA -0.061 56.328 56.400 -0.019 0.000 1.307 5 E CB -0.924 28.718 29.700 -0.096 0.000 1.297 5 E HN 0.441 nan 8.360 nan 0.000 0.440 6 W N -0.061 121.239 121.300 -0.000 0.000 3.097 6 W HA 0.154 4.814 4.660 -0.000 0.000 0.245 6 W C 0.666 177.185 176.519 -0.000 0.000 1.120 6 W CA -0.275 57.070 57.345 -0.000 0.000 1.468 6 W CB 0.681 30.141 29.460 -0.000 0.000 0.851 6 W HN 0.264 nan 8.180 nan 0.000 0.692 7 L N -3.720 117.675 121.223 0.288 0.000 1.745 7 L HA 0.559 4.899 4.340 0.000 0.000 0.090 7 L C 1.742 178.673 176.870 0.100 0.000 1.614 7 L CA 0.479 55.415 54.840 0.159 0.000 1.019 7 L CB -1.042 41.083 42.059 0.110 0.000 1.945 7 L HN -0.064 nan 8.230 nan 0.000 0.430 8 G N 0.745 109.594 108.800 0.083 0.000 2.494 8 G HA2 -0.345 3.615 3.960 0.000 0.000 0.252 8 G HA3 -0.345 3.615 3.960 0.000 0.000 0.252 8 G C 1.193 176.117 174.900 0.039 0.000 1.025 8 G CA 1.449 46.583 45.100 0.056 0.000 0.638 8 G HN 1.353 nan 8.290 nan 0.000 0.544 9 A N 1.364 124.208 122.820 0.040 0.000 2.265 9 A HA 0.309 4.629 4.320 0.000 0.000 0.203 9 A C 1.805 179.402 177.584 0.021 0.000 1.285 9 A CA 1.902 53.957 52.037 0.029 0.000 0.839 9 A CB -0.889 18.129 19.000 0.030 0.000 0.758 9 A HN 2.109 nan 8.150 nan 0.000 0.502 10 R N -3.639 116.873 120.500 0.020 0.000 3.973 10 R HA -0.216 4.124 4.340 0.000 0.000 0.322 10 R C 0.125 176.430 176.300 0.010 0.000 1.238 10 R CA 1.310 57.418 56.100 0.013 0.000 0.937 10 R CB -2.967 27.339 30.300 0.011 0.000 1.340 10 R HN 0.761 nan 8.270 nan 0.000 0.552 11 L N 0.000 121.230 121.223 0.012 0.000 0.000 11 L HA 0.000 4.340 4.340 0.000 0.000 0.000 11 L CA 0.000 54.845 54.840 0.008 0.000 0.000 11 L CB 0.000 42.061 42.059 0.003 0.000 0.000 11 L HN 0.000 nan 8.230 nan 0.000 0.000