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 3gj7_1_B DATA FIRST_RESID 723 DATA SEQUENCE GTWDCDTCLV QNKPEAVKCV ACETPKP 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 723 G HA2 0.000 nan 3.960 nan 0.000 0.244 723 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 723 G C 0.000 174.977 174.900 0.129 0.000 0.946 723 G CA 0.000 45.145 45.100 0.075 0.000 0.502 724 T N -0.797 113.825 114.554 0.114 0.000 2.701 724 T HA 0.638 4.989 4.350 0.001 0.000 0.303 724 T C 0.132 174.972 174.700 0.234 0.000 1.030 724 T CA 0.081 62.265 62.100 0.139 0.000 1.010 724 T CB 0.912 69.788 68.868 0.013 0.000 1.007 724 T HN 1.501 nan 8.240 nan 0.000 0.532 725 W N -0.564 120.736 121.300 -0.000 0.000 3.167 725 W HA 0.561 5.221 4.660 -0.000 0.000 0.324 725 W C -1.906 174.613 176.519 -0.000 0.000 1.230 725 W CA -1.120 56.225 57.345 -0.000 0.000 1.184 725 W CB 0.557 30.017 29.460 -0.000 0.000 1.414 725 W HN 0.435 nan 8.180 nan 0.000 0.551 726 D N 1.668 122.147 120.400 0.132 0.000 2.225 726 D HA 0.210 4.851 4.640 0.001 0.000 0.248 726 D C -0.054 176.293 176.300 0.079 0.000 1.096 726 D CA 0.037 54.028 54.000 -0.015 0.000 0.863 726 D CB 1.477 42.298 40.800 0.035 0.000 1.156 726 D HN 0.528 nan 8.370 nan 0.000 0.450 727 C N 3.210 122.436 119.300 -0.124 0.000 2.629 727 C HA 0.080 4.541 4.460 0.001 0.000 0.410 727 C C 1.656 176.699 174.990 0.089 0.000 1.339 727 C CA -0.419 58.622 59.018 0.039 0.000 1.810 727 C CB -0.031 27.662 27.740 -0.079 0.000 2.549 727 C HN 0.566 nan 8.230 nan 0.000 0.589 728 D N 2.400 122.890 120.400 0.149 0.000 2.348 728 D HA -0.033 4.608 4.640 0.001 0.000 0.216 728 D C 1.841 178.177 176.300 0.060 0.000 0.970 728 D CA 1.163 55.219 54.000 0.094 0.000 0.889 728 D CB 0.402 41.259 40.800 0.095 0.000 0.912 728 D HN 0.795 nan 8.370 nan 0.000 0.524 729 T N -1.440 113.150 114.554 0.059 0.000 2.953 729 T HA -0.040 4.311 4.350 0.001 0.000 0.247 729 T C 1.893 176.604 174.700 0.018 0.000 1.029 729 T CA 1.108 63.231 62.100 0.038 0.000 1.144 729 T CB 0.168 69.061 68.868 0.042 0.000 0.870 729 T HN 0.387 nan 8.240 nan 0.000 0.446 730 C N 0.736 120.040 119.300 0.006 0.000 3.491 730 C HA 0.603 5.064 4.460 0.001 0.000 0.298 730 C C 1.205 176.180 174.990 -0.025 0.000 1.424 730 C CA -0.755 58.256 59.018 -0.011 0.000 1.772 730 C CB -1.176 26.553 27.740 -0.018 0.000 2.447 730 C HN 0.570 nan 8.230 nan 0.000 0.670 731 L N -0.624 120.583 121.223 -0.026 0.000 4.937 731 L HA -0.149 4.192 4.340 0.001 0.000 0.422 731 L C 0.375 177.200 176.870 -0.074 0.000 1.059 731 L CA 0.120 54.938 54.840 -0.037 0.000 1.111 731 L CB -2.228 39.817 42.059 -0.023 0.000 2.033 731 L HN 0.385 nan 8.230 nan 0.000 0.708 732 V N 0.864 120.714 119.914 -0.107 0.000 2.811 732 V HA 0.060 4.181 4.120 0.001 0.000 0.302 732 V C 0.841 176.792 176.094 -0.238 0.000 1.063 732 V CA 0.313 62.525 62.300 -0.146 0.000 1.088 732 V CB 1.546 33.284 31.823 -0.142 0.000 0.982 732 V HN 0.257 nan 8.190 nan 0.000 0.485 733 Q N 4.001 123.669 119.800 -0.220 0.000 2.294 733 Q HA 0.285 4.626 4.340 0.001 0.000 0.257 733 Q C -0.647 175.127 176.000 -0.377 0.000 0.955 733 Q CA -0.275 55.358 55.803 -0.284 0.000 0.936 733 Q CB 0.595 29.233 28.738 -0.165 0.000 1.188 733 Q HN 0.835 nan 8.270 nan 0.000 0.420 734 N N 2.502 120.800 118.700 -0.671 0.000 2.417 734 N HA 0.244 4.985 4.740 0.001 0.000 0.300 734 N C -1.306 173.973 175.510 -0.385 0.000 1.102 734 N CA -0.820 51.856 53.050 -0.624 0.000 0.886 734 N CB 1.293 39.181 38.487 -0.999 0.000 1.203 734 N HN 0.482 nan 8.380 nan 0.000 0.496 735 K N 1.067 121.397 120.400 -0.116 0.000 2.295 735 K HA 0.218 4.539 4.320 0.001 0.000 0.270 735 K C -1.950 174.775 176.600 0.209 0.000 1.011 735 K CA -1.331 54.975 56.287 0.031 0.000 0.953 735 K CB 0.674 33.191 32.500 0.027 0.000 0.956 735 K HN 0.300 nan 8.250 nan 0.000 0.477 736 P HA -0.263 nan 4.420 nan 0.000 0.219 736 P C 0.534 177.953 177.300 0.198 0.000 1.144 736 P CA 1.622 64.884 63.100 0.269 0.000 0.806 736 P CB 0.113 31.898 31.700 0.141 0.000 0.771 737 E N 0.383 120.680 120.200 0.162 0.000 2.076 737 E HA 0.113 4.463 4.350 0.001 0.000 0.190 737 E C 1.180 177.863 176.600 0.139 0.000 0.979 737 E CA 0.039 56.505 56.400 0.111 0.000 0.807 737 E CB -0.809 28.938 29.700 0.077 0.000 0.761 737 E HN 0.068 nan 8.360 nan 0.000 0.454 738 A N 1.634 124.586 122.820 0.220 0.000 2.555 738 A HA 0.064 4.384 4.320 0.001 0.000 0.233 738 A C 1.125 178.855 177.584 0.243 0.000 1.060 738 A CA 0.162 52.342 52.037 0.237 0.000 0.759 738 A CB 0.935 20.098 19.000 0.271 0.000 0.995 738 A HN 0.187 nan 8.150 nan 0.000 0.506 739 V N 1.941 121.949 119.914 0.158 0.000 2.685 739 V HA 0.128 4.249 4.120 0.001 0.000 0.244 739 V C 0.947 177.123 176.094 0.136 0.000 1.054 739 V CA 2.065 64.413 62.300 0.081 0.000 1.076 739 V CB -0.431 31.414 31.823 0.037 0.000 0.725 739 V HN 0.988 nan 8.190 nan 0.000 0.467 740 K N -0.741 119.780 120.400 0.201 0.000 2.350 740 K HA 0.429 4.749 4.320 0.001 0.000 0.241 740 K C -0.651 176.114 176.600 0.274 0.000 0.994 740 K CA -0.532 55.894 56.287 0.231 0.000 0.839 740 K CB 1.398 33.971 32.500 0.122 0.000 1.244 740 K HN 0.034 nan 8.250 nan 0.000 0.443 741 C N 2.100 121.538 119.300 0.230 0.000 2.648 741 C HA 0.019 4.479 4.460 0.001 0.000 0.415 741 C C 1.969 176.967 174.990 0.014 0.000 1.366 741 C CA -0.447 58.604 59.018 0.055 0.000 1.756 741 C CB -0.327 27.418 27.740 0.009 0.000 2.549 741 C HN 0.718 nan 8.230 nan 0.000 0.597 742 V N 6.155 126.048 119.914 -0.034 0.000 2.867 742 V HA -0.055 4.065 4.120 0.001 0.000 0.260 742 V C 1.872 177.950 176.094 -0.027 0.000 1.099 742 V CA 2.730 65.016 62.300 -0.023 0.000 1.122 742 V CB -0.487 31.311 31.823 -0.043 0.000 0.708 742 V HN 1.049 nan 8.190 nan 0.000 0.490 743 A N -0.578 122.219 122.820 -0.040 0.000 1.909 743 A HA -0.042 4.279 4.320 0.001 0.000 0.210 743 A C 2.068 179.644 177.584 -0.013 0.000 1.273 743 A CA 1.005 53.023 52.037 -0.032 0.000 0.654 743 A CB -0.719 18.252 19.000 -0.048 0.000 0.945 743 A HN 0.880 nan 8.150 nan 0.000 0.471 744 C N -1.796 117.499 119.300 -0.007 0.000 2.974 744 C HA 0.469 4.930 4.460 0.001 0.000 0.282 744 C C 0.434 175.437 174.990 0.023 0.000 1.292 744 C CA 0.333 59.355 59.018 0.007 0.000 1.710 744 C CB -0.473 27.272 27.740 0.008 0.000 2.036 744 C HN 0.578 nan 8.230 nan 0.000 0.629 745 E N 0.109 120.328 120.200 0.031 0.000 3.370 745 E HA -0.184 4.167 4.350 0.001 0.000 0.291 745 E C -0.062 176.576 176.600 0.063 0.000 0.916 745 E CA 1.476 57.903 56.400 0.045 0.000 0.981 745 E CB -2.447 27.272 29.700 0.031 0.000 1.498 745 E HN 0.757 nan 8.360 nan 0.000 0.452 746 T N 2.811 117.412 114.554 0.078 0.000 2.814 746 T HA 0.320 4.670 4.350 0.001 0.000 0.297 746 T C -2.190 172.599 174.700 0.149 0.000 0.956 746 T CA -0.887 61.270 62.100 0.096 0.000 1.123 746 T CB 1.178 70.101 68.868 0.093 0.000 0.902 746 T HN -0.069 nan 8.240 nan 0.000 0.528 747 P HA 0.126 nan 4.420 nan 0.000 0.269 747 P C -0.199 177.132 177.300 0.052 0.000 1.215 747 P CA -0.501 62.645 63.100 0.076 0.000 0.780 747 P CB 0.506 32.220 31.700 0.024 0.000 0.898 748 K N 3.591 123.931 120.400 -0.099 0.000 2.322 748 K HA 0.221 4.542 4.320 0.001 0.000 0.283 748 K C -1.769 174.669 176.600 -0.271 0.000 1.042 748 K CA -1.263 54.761 56.287 -0.437 0.000 0.958 748 K CB -0.430 31.464 32.500 -1.011 0.000 0.984 748 K HN 0.332 nan 8.250 nan 0.000 0.473 749 P HA 0.000 nan 4.420 nan 0.000 0.216 749 P CA 0.000 63.030 63.100 -0.117 0.000 0.800 749 P CB 0.000 31.663 31.700 -0.062 0.000 0.726