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_C DATA FIRST_RESID 736 DATA SEQUENCE SHMWDTANNP LYKE 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 736 S HA 0.000 nan 4.470 nan 0.000 0.327 736 S C 0.000 174.245 174.600 -0.592 0.000 1.055 736 S CA 0.000 58.002 58.200 -0.330 0.000 1.107 736 S CB 0.000 63.004 63.200 -0.326 0.000 0.593 737 H N 1.353 120.218 119.070 -0.343 0.000 2.589 737 H HA 0.445 5.001 4.556 0.000 0.000 0.351 737 H C -0.670 174.282 175.328 -0.626 0.000 1.074 737 H CA -0.482 55.148 56.048 -0.696 0.000 1.203 737 H CB 1.517 30.387 29.762 -1.486 0.000 1.558 737 H HN 0.238 nan 8.280 nan 0.000 0.522 738 M N 3.172 122.577 119.600 -0.325 0.000 3.690 738 M HA 0.054 4.534 4.480 0.000 0.000 0.209 738 M C -0.719 175.533 176.300 -0.081 0.000 1.403 738 M CA -0.447 54.763 55.300 -0.150 0.000 1.621 738 M CB -1.255 31.291 32.600 -0.090 0.000 1.056 738 M HN 0.517 nan 8.290 nan 0.000 0.593 739 W N 0.951 122.284 121.300 0.055 0.000 2.377 739 W HA -0.091 4.569 4.660 -0.000 0.000 0.341 739 W C 0.212 176.737 176.519 0.010 0.000 1.240 739 W CA -0.065 57.292 57.345 0.020 0.000 1.311 739 W CB 0.182 29.646 29.460 0.008 0.000 1.175 739 W HN 0.409 nan 8.180 nan 0.000 0.571 740 D N 1.406 121.993 120.400 0.312 0.000 2.620 740 D HA 0.152 4.793 4.640 0.000 0.000 0.252 740 D C -0.451 175.935 176.300 0.144 0.000 1.207 740 D CA -0.380 53.721 54.000 0.169 0.000 0.884 740 D CB 1.232 42.102 40.800 0.116 0.000 1.262 740 D HN 0.094 nan 8.370 nan 0.000 0.552 741 T N 1.361 115.970 114.554 0.092 0.000 2.904 741 T HA 0.489 4.839 4.350 0.000 0.000 0.290 741 T C 1.153 175.881 174.700 0.046 0.000 1.018 741 T CA -0.136 61.991 62.100 0.045 0.000 1.075 741 T CB 1.249 70.130 68.868 0.022 0.000 0.986 741 T HN 0.364 nan 8.240 nan 0.000 0.523 742 A N 3.546 126.391 122.820 0.042 0.000 2.132 742 A HA 0.222 4.542 4.320 0.000 0.000 0.213 742 A C 1.187 178.799 177.584 0.048 0.000 1.154 742 A CA 0.845 52.913 52.037 0.051 0.000 0.753 742 A CB -0.800 18.241 19.000 0.068 0.000 0.826 742 A HN 1.068 nan 8.150 nan 0.000 0.469 743 N N -0.612 118.116 118.700 0.047 0.000 2.754 743 N HA -0.166 4.574 4.740 0.000 0.000 0.248 743 N C -0.671 174.863 175.510 0.040 0.000 1.093 743 N CA 0.774 53.846 53.050 0.038 0.000 0.699 743 N CB -1.849 36.654 38.487 0.027 0.000 1.016 743 N HN 0.480 nan 8.380 nan 0.000 0.552 744 N N 0.757 119.499 118.700 0.070 0.000 2.420 744 N HA 0.191 4.931 4.740 0.000 0.000 0.262 744 N C -1.545 173.963 175.510 -0.003 0.000 1.144 744 N CA -1.730 51.349 53.050 0.048 0.000 0.952 744 N CB 0.892 39.458 38.487 0.132 0.000 1.081 744 N HN 0.179 nan 8.380 nan 0.000 0.480 745 P HA -0.100 nan 4.420 nan 0.000 0.236 745 P C 1.372 178.594 177.300 -0.129 0.000 1.172 745 P CA 0.496 63.559 63.100 -0.061 0.000 0.759 745 P CB 0.490 32.160 31.700 -0.050 0.000 0.843 746 L N -1.539 119.526 121.223 -0.263 0.000 2.313 746 L HA -0.013 4.327 4.340 0.000 0.000 0.214 746 L C 0.992 177.556 176.870 -0.510 0.000 1.119 746 L CA 1.074 55.636 54.840 -0.464 0.000 0.809 746 L CB -0.115 41.494 42.059 -0.750 0.000 0.933 746 L HN -0.097 nan 8.230 nan 0.000 0.449 747 Y N -1.000 119.279 120.300 -0.034 0.000 2.696 747 Y HA 0.260 4.810 4.550 0.000 0.000 0.260 747 Y C 1.188 177.064 175.900 -0.040 0.000 1.165 747 Y CA -0.729 57.346 58.100 -0.043 0.000 1.189 747 Y CB -0.030 38.395 38.460 -0.058 0.000 1.180 747 Y HN -0.057 nan 8.280 nan 0.000 0.538 748 K N 0.386 120.822 120.400 0.059 0.000 4.310 748 K HA 0.239 4.559 4.320 0.000 0.000 0.185 748 K C 0.155 176.766 176.600 0.017 0.000 1.134 748 K CA -0.418 55.889 56.287 0.034 0.000 1.860 748 K CB 0.243 32.752 32.500 0.015 0.000 2.614 748 K HN 0.101 nan 8.250 nan 0.000 0.570 749 E N 0.000 120.202 120.200 0.003 0.000 2.725 749 E HA 0.000 4.350 4.350 0.000 0.000 0.291 749 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 749 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 749 E HN 0.000 nan 8.360 nan 0.000 0.440