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 3gj3_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 3.959 3.960 -0.001 0.000 0.244 723 G C 0.000 174.990 174.900 0.149 0.000 0.946 723 G CA 0.000 45.154 45.100 0.091 0.000 0.502 724 T N -0.506 114.107 114.554 0.099 0.000 2.855 724 T HA 0.486 4.836 4.350 -0.001 0.000 0.314 724 T C 0.018 174.819 174.700 0.169 0.000 1.077 724 T CA 0.363 62.502 62.100 0.065 0.000 1.095 724 T CB 0.566 69.412 68.868 -0.037 0.000 0.987 724 T HN 1.283 nan 8.240 nan 0.000 0.546 725 W N 0.005 121.305 121.300 -0.000 0.000 3.033 725 W HA 0.556 5.216 4.660 -0.000 0.000 0.336 725 W C -1.662 174.857 176.519 -0.000 0.000 1.173 725 W CA -1.137 56.208 57.345 -0.000 0.000 1.185 725 W CB 0.807 30.267 29.460 -0.000 0.000 1.425 725 W HN 0.400 nan 8.180 nan 0.000 0.536 726 D N 1.758 122.270 120.400 0.185 0.000 2.232 726 D HA 0.188 4.828 4.640 -0.001 0.000 0.242 726 D C 0.029 176.452 176.300 0.205 0.000 1.093 726 D CA -0.093 53.938 54.000 0.052 0.000 0.845 726 D CB 1.843 42.673 40.800 0.050 0.000 1.124 726 D HN 0.485 nan 8.370 nan 0.000 0.467 727 C N 2.590 121.925 119.300 0.057 0.000 2.648 727 C HA 0.009 4.469 4.460 -0.001 0.000 0.419 727 C C 1.773 176.845 174.990 0.137 0.000 1.352 727 C CA -0.158 58.977 59.018 0.195 0.000 1.816 727 C CB -0.339 27.442 27.740 0.068 0.000 2.598 727 C HN 0.626 nan 8.230 nan 0.000 0.598 728 D N 2.222 122.715 120.400 0.156 0.000 2.347 728 D HA -0.023 4.616 4.640 -0.001 0.000 0.215 728 D C 1.778 178.117 176.300 0.065 0.000 0.976 728 D CA 1.299 55.354 54.000 0.093 0.000 0.884 728 D CB 0.437 41.285 40.800 0.081 0.000 0.915 728 D HN 0.761 nan 8.370 nan 0.000 0.526 729 T N -1.610 112.986 114.554 0.070 0.000 2.939 729 T HA -0.034 4.315 4.350 -0.001 0.000 0.254 729 T C 1.892 176.611 174.700 0.033 0.000 1.041 729 T CA 1.183 63.311 62.100 0.048 0.000 1.142 729 T CB 0.021 68.919 68.868 0.051 0.000 0.874 729 T HN 0.474 nan 8.240 nan 0.000 0.452 730 C N 0.351 119.669 119.300 0.029 0.000 3.559 730 C HA 0.609 5.069 4.460 -0.001 0.000 0.314 730 C C 1.198 176.187 174.990 -0.001 0.000 1.419 730 C CA -0.714 58.310 59.018 0.011 0.000 1.775 730 C CB -0.987 26.756 27.740 0.004 0.000 2.430 730 C HN 0.547 nan 8.230 nan 0.000 0.686 731 L N -0.713 120.511 121.223 0.003 0.000 5.044 731 L HA -0.141 4.199 4.340 -0.001 0.000 0.412 731 L C 0.356 177.201 176.870 -0.042 0.000 0.971 731 L CA 0.127 54.962 54.840 -0.009 0.000 1.411 731 L CB -2.198 39.858 42.059 -0.005 0.000 1.884 731 L HN 0.355 nan 8.230 nan 0.000 0.631 732 V N 1.168 121.042 119.914 -0.066 0.000 2.655 732 V HA 0.020 4.139 4.120 -0.001 0.000 0.300 732 V C 0.879 176.856 176.094 -0.195 0.000 1.044 732 V CA 0.472 62.703 62.300 -0.114 0.000 1.095 732 V CB 1.464 33.217 31.823 -0.116 0.000 0.952 732 V HN 0.236 nan 8.190 nan 0.000 0.485 733 Q N 4.907 124.590 119.800 -0.195 0.000 2.286 733 Q HA 0.233 4.572 4.340 -0.001 0.000 0.257 733 Q C -0.551 175.214 176.000 -0.391 0.000 0.941 733 Q CA -0.246 55.399 55.803 -0.264 0.000 0.912 733 Q CB 0.611 29.253 28.738 -0.161 0.000 1.192 733 Q HN 0.770 nan 8.270 nan 0.000 0.410 734 N N 3.090 121.377 118.700 -0.688 0.000 2.335 734 N HA 0.267 5.007 4.740 -0.001 0.000 0.304 734 N C -1.177 174.001 175.510 -0.553 0.000 1.135 734 N CA -0.649 51.928 53.050 -0.788 0.000 0.817 734 N CB 1.570 39.158 38.487 -1.499 0.000 1.294 734 N HN 0.460 nan 8.380 nan 0.000 0.497 735 K N 1.614 121.861 120.400 -0.255 0.000 2.469 735 K HA 0.041 4.361 4.320 -0.001 0.000 0.274 735 K C -1.284 175.373 176.600 0.095 0.000 0.983 735 K CA -0.945 55.304 56.287 -0.063 0.000 0.974 735 K CB 0.596 33.091 32.500 -0.008 0.000 0.913 735 K HN 0.351 nan 8.250 nan 0.000 0.493 736 P HA -0.263 nan 4.420 nan 0.000 0.217 736 P C 0.655 178.097 177.300 0.236 0.000 1.148 736 P CA 1.577 64.818 63.100 0.235 0.000 0.828 736 P CB 0.196 31.971 31.700 0.125 0.000 0.783 737 E N -0.103 120.199 120.200 0.170 0.000 2.442 737 E HA 0.091 4.441 4.350 -0.001 0.000 0.195 737 E C 0.784 177.486 176.600 0.171 0.000 1.030 737 E CA -0.052 56.427 56.400 0.132 0.000 0.869 737 E CB -0.614 29.134 29.700 0.079 0.000 0.857 737 E HN 0.029 nan 8.360 nan 0.000 0.505 738 A N 1.819 124.800 122.820 0.268 0.000 2.511 738 A HA 0.217 4.537 4.320 -0.001 0.000 0.242 738 A C 1.170 178.976 177.584 0.369 0.000 1.069 738 A CA 0.291 52.519 52.037 0.318 0.000 0.763 738 A CB 0.478 19.672 19.000 0.324 0.000 1.001 738 A HN 0.285 nan 8.150 nan 0.000 0.498 739 V N -0.468 119.575 119.914 0.215 0.000 3.578 739 V HA 0.345 4.465 4.120 -0.001 0.000 0.290 739 V C 0.255 176.408 176.094 0.099 0.000 1.376 739 V CA 0.817 63.163 62.300 0.076 0.000 1.083 739 V CB -1.473 30.364 31.823 0.023 0.000 0.911 739 V HN 0.930 nan 8.190 nan 0.000 0.433 740 K N -0.649 119.910 120.400 0.266 0.000 2.551 740 K HA 0.481 4.800 4.320 -0.001 0.000 0.269 740 K C -1.005 175.822 176.600 0.379 0.000 0.949 740 K CA -0.405 56.052 56.287 0.284 0.000 0.849 740 K CB 1.493 34.076 32.500 0.138 0.000 1.411 740 K HN 0.026 nan 8.250 nan 0.000 0.432 741 C N 2.426 121.942 119.300 0.360 0.000 2.633 741 C HA 0.010 4.470 4.460 -0.001 0.000 0.415 741 C C 2.077 177.091 174.990 0.041 0.000 1.393 741 C CA -0.217 58.883 59.018 0.136 0.000 1.700 741 C CB -0.266 27.534 27.740 0.100 0.000 2.541 741 C HN 0.709 nan 8.230 nan 0.000 0.603 742 V N 6.222 126.112 119.914 -0.040 0.000 2.594 742 V HA -0.091 4.029 4.120 -0.001 0.000 0.253 742 V C 2.089 178.169 176.094 -0.023 0.000 1.069 742 V CA 2.829 65.112 62.300 -0.029 0.000 1.082 742 V CB -0.526 31.259 31.823 -0.062 0.000 0.680 742 V HN 1.057 nan 8.190 nan 0.000 0.469 743 A N -0.614 122.185 122.820 -0.034 0.000 1.862 743 A HA -0.110 4.210 4.320 -0.001 0.000 0.211 743 A C 2.191 179.774 177.584 -0.001 0.000 1.220 743 A CA 1.315 53.339 52.037 -0.022 0.000 0.616 743 A CB -0.820 18.160 19.000 -0.034 0.000 0.878 743 A HN 0.877 nan 8.150 nan 0.000 0.453 744 C N -2.790 116.516 119.300 0.010 0.000 3.038 744 C HA 0.480 4.939 4.460 -0.001 0.000 0.279 744 C C 0.687 175.699 174.990 0.037 0.000 1.276 744 C CA 0.514 59.545 59.018 0.022 0.000 1.697 744 C CB -0.065 27.690 27.740 0.024 0.000 2.032 744 C HN 0.581 nan 8.230 nan 0.000 0.636 745 E N -0.205 120.025 120.200 0.050 0.000 4.028 745 E HA -0.168 4.182 4.350 -0.001 0.000 0.343 745 E C 0.026 176.673 176.600 0.077 0.000 0.700 745 E CA 1.478 57.915 56.400 0.061 0.000 1.288 745 E CB -2.510 27.214 29.700 0.040 0.000 1.677 745 E HN 0.719 nan 8.360 nan 0.000 0.424 746 T N 3.541 118.149 114.554 0.091 0.000 2.867 746 T HA 0.241 4.591 4.350 -0.001 0.000 0.297 746 T C -2.262 172.512 174.700 0.124 0.000 0.989 746 T CA -0.550 61.606 62.100 0.094 0.000 1.159 746 T CB 0.821 69.748 68.868 0.098 0.000 0.928 746 T HN -0.065 nan 8.240 nan 0.000 0.538 747 P HA 0.080 nan 4.420 nan 0.000 0.266 747 P C -0.068 177.200 177.300 -0.054 0.000 1.195 747 P CA -0.351 62.761 63.100 0.019 0.000 0.768 747 P CB 0.454 32.145 31.700 -0.016 0.000 0.838 748 K N 4.403 124.659 120.400 -0.240 0.000 2.447 748 K HA 0.122 4.442 4.320 -0.001 0.000 0.281 748 K C -1.793 174.570 176.600 -0.393 0.000 1.031 748 K CA -1.083 54.787 56.287 -0.695 0.000 1.019 748 K CB -0.479 31.276 32.500 -1.243 0.000 0.918 748 K HN 0.325 nan 8.250 nan 0.000 0.476 749 P HA 0.000 nan 4.420 nan 0.000 0.216 749 P CA 0.000 62.994 63.100 -0.177 0.000 0.800 749 P CB 0.000 31.633 31.700 -0.112 0.000 0.726