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 1mk7_1_A DATA FIRST_RESID 737 DATA SEQUENCE HMWDTANNPL YKE 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 737 H HA 0.000 nan 4.556 nan 0.000 0.296 737 H C 0.000 175.063 175.328 -0.441 0.000 0.993 737 H CA 0.000 55.723 56.048 -0.542 0.000 1.023 737 H CB 0.000 29.015 29.762 -1.245 0.000 1.292 738 M N 2.298 121.764 119.600 -0.223 0.000 2.754 738 M HA 0.166 4.647 4.480 0.001 0.000 0.327 738 M C -0.644 175.627 176.300 -0.048 0.000 1.288 738 M CA -0.314 54.938 55.300 -0.079 0.000 1.324 738 M CB 0.103 32.676 32.600 -0.045 0.000 1.169 738 M HN 0.280 nan 8.290 nan 0.000 0.494 739 W N 1.822 123.149 121.300 0.046 0.000 2.137 739 W HA 0.102 4.762 4.660 0.000 0.000 0.344 739 W C 0.286 176.807 176.519 0.003 0.000 1.286 739 W CA 0.021 57.373 57.345 0.012 0.000 1.240 739 W CB 0.422 29.881 29.460 -0.003 0.000 1.141 739 W HN 0.380 nan 8.180 nan 0.000 0.579 740 D N 1.314 121.897 120.400 0.304 0.000 2.471 740 D HA 0.074 4.715 4.640 0.001 0.000 0.245 740 D C -0.277 176.104 176.300 0.135 0.000 1.116 740 D CA -0.358 53.739 54.000 0.163 0.000 0.853 740 D CB 1.748 42.615 40.800 0.111 0.000 1.123 740 D HN 0.136 nan 8.370 nan 0.000 0.540 741 T N 0.613 115.216 114.554 0.081 0.000 2.926 741 T HA 0.230 4.580 4.350 0.001 0.000 0.307 741 T C 1.166 175.887 174.700 0.035 0.000 1.059 741 T CA -0.150 61.967 62.100 0.027 0.000 1.122 741 T CB 0.998 69.871 68.868 0.008 0.000 0.972 741 T HN 0.409 nan 8.240 nan 0.000 0.545 742 A N 3.907 126.743 122.820 0.026 0.000 2.195 742 A HA 0.222 4.543 4.320 0.001 0.000 0.210 742 A C 1.074 178.684 177.584 0.043 0.000 1.165 742 A CA 0.167 52.229 52.037 0.042 0.000 0.806 742 A CB -0.345 18.686 19.000 0.052 0.000 0.847 742 A HN 0.950 nan 8.150 nan 0.000 0.482 743 N N 0.616 119.341 118.700 0.041 0.000 2.714 743 N HA -0.153 4.587 4.740 0.001 0.000 0.253 743 N C -0.726 174.813 175.510 0.048 0.000 1.024 743 N CA 0.652 53.726 53.050 0.040 0.000 0.726 743 N CB -1.301 37.202 38.487 0.028 0.000 0.908 743 N HN 0.611 nan 8.380 nan 0.000 0.542 744 N N 0.939 119.691 118.700 0.087 0.000 2.422 744 N HA 0.217 4.958 4.740 0.001 0.000 0.264 744 N C -1.487 174.040 175.510 0.028 0.000 1.063 744 N CA -1.736 51.357 53.050 0.073 0.000 0.959 744 N CB 1.113 39.697 38.487 0.161 0.000 1.087 744 N HN 0.024 nan 8.380 nan 0.000 0.483 745 P HA -0.137 nan 4.420 nan 0.000 0.218 745 P C 1.526 178.765 177.300 -0.102 0.000 1.146 745 P CA 0.550 63.624 63.100 -0.044 0.000 0.813 745 P CB 0.321 31.994 31.700 -0.044 0.000 0.778 746 L N -1.911 119.181 121.223 -0.218 0.000 2.079 746 L HA -0.197 4.144 4.340 0.001 0.000 0.210 746 L C 1.793 178.416 176.870 -0.410 0.000 1.081 746 L CA 2.069 56.669 54.840 -0.399 0.000 0.752 746 L CB -0.859 40.785 42.059 -0.692 0.000 0.896 746 L HN -0.005 nan 8.230 nan 0.000 0.433 747 Y N -1.951 118.329 120.300 -0.033 0.000 2.522 747 Y HA 0.151 4.702 4.550 0.001 0.000 0.277 747 Y C 2.255 178.134 175.900 -0.036 0.000 1.104 747 Y CA 0.031 58.106 58.100 -0.040 0.000 1.260 747 Y CB -0.280 38.146 38.460 -0.056 0.000 1.151 747 Y HN -0.066 nan 8.280 nan 0.000 0.539 748 K N 0.849 121.312 120.400 0.106 0.000 2.186 748 K HA 0.092 4.413 4.320 0.001 0.000 0.202 748 K C 0.169 176.782 176.600 0.022 0.000 1.052 748 K CA 0.783 57.102 56.287 0.054 0.000 0.965 748 K CB 0.111 32.637 32.500 0.043 0.000 0.746 748 K HN 0.427 nan 8.250 nan 0.000 0.457 749 E N 0.000 120.202 120.200 0.003 0.000 0.000 749 E HA 0.000 4.351 4.350 0.001 0.000 0.000 749 E CA 0.000 56.396 56.400 -0.007 0.000 0.000 749 E CB 0.000 29.693 29.700 -0.011 0.000 0.000 749 E HN 0.000 nan 8.360 nan 0.000 0.000