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 2nmv_1_B DATA FIRST_RESID 622 DATA SEQUENCE KERQKVVEQM EHEMKEAAKA LDFERAAELR DLLLELKA 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 622 K HA 0.000 nan 4.320 nan 0.000 0.191 622 K C 0.000 176.600 176.600 0.001 0.000 0.988 622 K CA 0.000 56.287 56.287 0.000 0.000 0.838 622 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 623 E N 0.802 121.002 120.200 0.000 0.000 2.118 623 E HA -0.146 4.205 4.350 0.001 0.000 0.195 623 E C 2.033 178.634 176.600 0.002 0.000 0.992 623 E CA 1.512 57.912 56.400 0.000 0.000 0.804 623 E CB 0.007 29.707 29.700 0.000 0.000 0.741 623 E HN 0.563 nan 8.360 nan 0.000 0.458 624 R N 0.557 121.059 120.500 0.003 0.000 2.066 624 R HA -0.165 4.175 4.340 0.001 0.000 0.232 624 R C 2.552 178.855 176.300 0.005 0.000 1.131 624 R CA 1.992 58.094 56.100 0.004 0.000 0.955 624 R CB -0.268 30.034 30.300 0.004 0.000 0.851 624 R HN 0.174 nan 8.270 nan 0.000 0.432 625 Q N 1.320 121.123 119.800 0.005 0.000 2.226 625 Q HA -0.142 4.198 4.340 0.001 0.000 0.204 625 Q C 1.917 177.922 176.000 0.007 0.000 0.975 625 Q CA 1.782 57.589 55.803 0.007 0.000 0.866 625 Q CB -0.448 28.293 28.738 0.006 0.000 0.915 625 Q HN 0.486 nan 8.270 nan 0.000 0.440 626 K N -0.384 120.018 120.400 0.004 0.000 2.057 626 K HA -0.069 4.251 4.320 0.001 0.000 0.207 626 K C 2.143 178.745 176.600 0.005 0.000 1.049 626 K CA 1.328 57.617 56.287 0.002 0.000 0.931 626 K CB -0.264 32.235 32.500 -0.002 0.000 0.714 626 K HN 0.363 nan 8.250 nan 0.000 0.440 627 V N 0.787 120.705 119.914 0.006 0.000 2.295 627 V HA -0.230 3.890 4.120 0.001 0.000 0.246 627 V C 2.254 178.357 176.094 0.016 0.000 1.049 627 V CA 1.490 63.796 62.300 0.010 0.000 1.024 627 V CB -0.220 31.608 31.823 0.008 0.000 0.648 627 V HN 0.093 nan 8.190 nan 0.000 0.447 628 V N -0.210 119.713 119.914 0.015 0.000 2.261 628 V HA -0.303 3.817 4.120 0.001 0.000 0.246 628 V C 2.363 178.472 176.094 0.026 0.000 1.047 628 V CA 2.259 64.570 62.300 0.019 0.000 1.015 628 V CB -0.758 31.075 31.823 0.015 0.000 0.642 628 V HN 0.570 nan 8.190 nan 0.000 0.446 629 E N -0.404 119.810 120.200 0.024 0.000 2.209 629 E HA -0.291 4.060 4.350 0.001 0.000 0.196 629 E C 2.213 178.843 176.600 0.050 0.000 0.993 629 E CA 1.343 57.762 56.400 0.033 0.000 0.819 629 E CB -0.114 29.599 29.700 0.021 0.000 0.745 629 E HN 0.551 nan 8.360 nan 0.000 0.477 630 Q N 0.200 120.023 119.800 0.038 0.000 2.062 630 Q HA -0.027 4.313 4.340 0.001 0.000 0.196 630 Q C 1.908 177.957 176.000 0.081 0.000 0.967 630 Q CA 1.394 57.228 55.803 0.051 0.000 0.832 630 Q CB -0.046 28.704 28.738 0.020 0.000 0.899 630 Q HN 0.254 nan 8.270 nan 0.000 0.442 631 M N 0.024 119.656 119.600 0.053 0.000 2.144 631 M HA -0.219 4.261 4.480 0.001 0.000 0.260 631 M C 1.906 178.236 176.300 0.050 0.000 1.067 631 M CA 1.844 57.172 55.300 0.046 0.000 1.095 631 M CB -0.316 32.302 32.600 0.031 0.000 1.365 631 M HN 0.306 nan 8.290 nan 0.000 0.406 632 E N -0.754 119.480 120.200 0.057 0.000 2.031 632 E HA -0.254 4.096 4.350 0.001 0.000 0.193 632 E C 1.849 178.485 176.600 0.059 0.000 0.994 632 E CA 1.638 58.069 56.400 0.051 0.000 0.800 632 E CB -0.264 29.466 29.700 0.050 0.000 0.752 632 E HN 0.582 nan 8.360 nan 0.000 0.447 633 H N 0.814 119.887 119.070 0.005 0.000 2.321 633 H HA -0.104 4.452 4.556 0.000 0.000 0.300 633 H C 2.049 177.378 175.328 0.002 0.000 1.087 633 H CA 2.017 58.067 56.048 0.003 0.000 1.319 633 H CB 0.064 29.827 29.762 0.001 0.000 1.379 633 H HN 0.094 nan 8.280 nan 0.000 0.501 634 E N -0.283 119.944 120.200 0.046 0.000 2.153 634 E HA -0.224 4.126 4.350 0.001 0.000 0.194 634 E C 2.301 178.861 176.600 -0.066 0.000 0.988 634 E CA 1.265 57.664 56.400 -0.002 0.000 0.811 634 E CB -0.122 29.620 29.700 0.069 0.000 0.746 634 E HN 0.671 nan 8.360 nan 0.000 0.466 635 M N 0.455 120.031 119.600 -0.039 0.000 2.156 635 M HA -0.121 4.360 4.480 0.001 0.000 0.264 635 M C 2.394 178.664 176.300 -0.050 0.000 1.067 635 M CA 2.233 57.516 55.300 -0.028 0.000 1.131 635 M CB -0.111 32.490 32.600 0.002 0.000 1.368 635 M HN -0.004 nan 8.290 nan 0.000 0.416 636 K N 0.414 120.763 120.400 -0.085 0.000 2.057 636 K HA -0.191 4.129 4.320 0.001 0.000 0.207 636 K C 1.628 178.141 176.600 -0.144 0.000 1.049 636 K CA 2.044 58.274 56.287 -0.095 0.000 0.931 636 K CB -1.285 31.153 32.500 -0.103 0.000 0.714 636 K HN 0.595 nan 8.250 nan 0.000 0.440 637 E N 0.155 120.212 120.200 -0.238 0.000 2.077 637 E HA -0.022 4.329 4.350 0.001 0.000 0.193 637 E C 2.186 178.699 176.600 -0.145 0.000 0.989 637 E CA 1.497 57.767 56.400 -0.217 0.000 0.800 637 E CB -0.364 29.173 29.700 -0.272 0.000 0.746 637 E HN 0.547 nan 8.360 nan 0.000 0.452 638 A N 0.493 123.240 122.820 -0.122 0.000 1.930 638 A HA -0.012 4.308 4.320 0.001 0.000 0.217 638 A C 2.388 179.838 177.584 -0.222 0.000 1.175 638 A CA 1.803 53.759 52.037 -0.135 0.000 0.627 638 A CB -0.893 18.056 19.000 -0.085 0.000 0.815 638 A HN 0.341 nan 8.150 nan 0.000 0.443 639 A N 0.268 122.998 122.820 -0.151 0.000 1.873 639 A HA -0.242 4.078 4.320 0.001 0.000 0.218 639 A C 2.091 179.524 177.584 -0.253 0.000 1.193 639 A CA 2.061 54.009 52.037 -0.148 0.000 0.629 639 A CB -0.566 18.492 19.000 0.097 0.000 0.826 639 A HN 0.537 nan 8.150 nan 0.000 0.447 640 K N -0.451 119.865 120.400 -0.141 0.000 2.211 640 K HA -0.039 4.281 4.320 0.001 0.000 0.204 640 K C 1.923 178.426 176.600 -0.162 0.000 1.047 640 K CA 1.027 57.243 56.287 -0.118 0.000 0.935 640 K CB -0.279 32.172 32.500 -0.081 0.000 0.728 640 K HN 0.467 nan 8.250 nan 0.000 0.452 641 A N 0.727 123.424 122.820 -0.205 0.000 2.206 641 A HA 0.056 4.376 4.320 0.001 0.000 0.211 641 A C 0.995 178.404 177.584 -0.292 0.000 1.158 641 A CA 0.435 52.355 52.037 -0.195 0.000 0.761 641 A CB -0.409 18.497 19.000 -0.157 0.000 0.801 641 A HN 0.397 nan 8.150 nan 0.000 0.473 642 L N -1.555 119.346 121.223 -0.537 0.000 4.696 642 L HA -0.201 4.139 4.340 0.001 0.000 0.425 642 L C 0.072 176.446 176.870 -0.827 0.000 1.115 642 L CA 0.595 54.878 54.840 -0.929 0.000 0.996 642 L CB -1.832 40.012 42.059 -0.358 0.000 2.077 642 L HN 0.382 nan 8.230 nan 0.000 0.792 643 D N 0.556 120.638 120.400 -0.530 0.000 2.671 643 D HA 0.148 4.788 4.640 0.001 0.000 0.228 643 D C 1.032 177.199 176.300 -0.222 0.000 1.102 643 D CA 0.038 53.870 54.000 -0.280 0.000 1.044 643 D CB -0.281 40.425 40.800 -0.157 0.000 1.113 643 D HN 0.299 nan 8.370 nan 0.000 0.480 644 F N 0.681 120.625 119.950 -0.011 0.000 2.325 644 F HA -0.124 4.403 4.527 0.000 0.000 0.299 644 F C 2.261 178.056 175.800 -0.008 0.000 1.090 644 F CA 0.215 58.209 58.000 -0.011 0.000 1.392 644 F CB 0.269 39.263 39.000 -0.009 0.000 1.053 644 F HN 0.163 nan 8.300 nan 0.000 0.521 645 E N 0.602 120.897 120.200 0.158 0.000 2.038 645 E HA -0.229 4.122 4.350 0.001 0.000 0.195 645 E C 2.124 178.758 176.600 0.057 0.000 1.000 645 E CA 0.994 57.447 56.400 0.087 0.000 0.803 645 E CB -0.762 28.971 29.700 0.054 0.000 0.750 645 E HN 0.323 nan 8.360 nan 0.000 0.448 646 R N 0.578 121.097 120.500 0.031 0.000 2.092 646 R HA 0.048 4.389 4.340 0.001 0.000 0.231 646 R C 2.275 178.590 176.300 0.025 0.000 1.119 646 R CA 1.152 57.260 56.100 0.014 0.000 0.970 646 R CB -0.392 29.902 30.300 -0.010 0.000 0.864 646 R HN 0.232 nan 8.270 nan 0.000 0.440 647 A N 0.736 123.581 122.820 0.040 0.000 1.908 647 A HA -0.150 4.170 4.320 0.001 0.000 0.218 647 A C 2.333 179.954 177.584 0.062 0.000 1.181 647 A CA 1.908 53.980 52.037 0.058 0.000 0.627 647 A CB -0.569 18.500 19.000 0.113 0.000 0.818 647 A HN 0.428 nan 8.150 nan 0.000 0.445 648 A N -0.387 122.477 122.820 0.073 0.000 1.873 648 A HA -0.177 4.143 4.320 0.001 0.000 0.215 648 A C 2.044 179.648 177.584 0.033 0.000 1.186 648 A CA 1.793 53.859 52.037 0.050 0.000 0.616 648 A CB -0.613 18.416 19.000 0.048 0.000 0.823 648 A HN 0.687 nan 8.150 nan 0.000 0.442 649 E N 0.030 120.248 120.200 0.031 0.000 2.049 649 E HA -0.226 4.125 4.350 0.001 0.000 0.198 649 E C 1.976 178.588 176.600 0.019 0.000 1.007 649 E CA 1.552 57.965 56.400 0.022 0.000 0.809 649 E CB -0.283 29.429 29.700 0.019 0.000 0.749 649 E HN 0.614 nan 8.360 nan 0.000 0.450 650 L N 0.449 121.684 121.223 0.020 0.000 1.989 650 L HA -0.222 4.119 4.340 0.001 0.000 0.211 650 L C 3.062 179.943 176.870 0.019 0.000 1.071 650 L CA 1.724 56.575 54.840 0.018 0.000 0.749 650 L CB -0.725 41.345 42.059 0.017 0.000 0.890 650 L HN 0.246 nan 8.230 nan 0.000 0.431 651 R N 0.472 120.986 120.500 0.022 0.000 2.112 651 R HA -0.248 4.093 4.340 0.001 0.000 0.242 651 R C 1.860 178.170 176.300 0.016 0.000 1.137 651 R CA 2.524 58.636 56.100 0.020 0.000 0.944 651 R CB -0.380 29.933 30.300 0.023 0.000 0.857 651 R HN 0.352 nan 8.270 nan 0.000 0.435 652 D N 0.486 120.895 120.400 0.015 0.000 2.117 652 D HA -0.141 4.499 4.640 0.001 0.000 0.197 652 D C 2.083 178.389 176.300 0.011 0.000 0.987 652 D CA 1.160 55.167 54.000 0.012 0.000 0.829 652 D CB -0.244 40.562 40.800 0.011 0.000 0.961 652 D HN 0.301 nan 8.370 nan 0.000 0.460 653 L N 0.195 121.425 121.223 0.012 0.000 1.989 653 L HA -0.157 4.183 4.340 0.001 0.000 0.211 653 L C 2.624 179.500 176.870 0.011 0.000 1.071 653 L CA 0.763 55.610 54.840 0.011 0.000 0.749 653 L CB -0.439 41.627 42.059 0.012 0.000 0.890 653 L HN 0.053 nan 8.230 nan 0.000 0.431 654 L N -0.513 120.718 121.223 0.013 0.000 2.042 654 L HA -0.277 4.063 4.340 0.001 0.000 0.210 654 L C 2.593 179.469 176.870 0.011 0.000 1.076 654 L CA 1.345 56.193 54.840 0.013 0.000 0.749 654 L CB -0.357 41.711 42.059 0.015 0.000 0.893 654 L HN 0.284 nan 8.230 nan 0.000 0.432 655 L N -0.750 120.479 121.223 0.010 0.000 2.042 655 L HA -0.242 4.098 4.340 0.001 0.000 0.210 655 L C 2.743 179.618 176.870 0.007 0.000 1.076 655 L CA 1.188 56.033 54.840 0.008 0.000 0.749 655 L CB -0.521 41.542 42.059 0.007 0.000 0.893 655 L HN 0.287 nan 8.230 nan 0.000 0.432 656 E N 0.135 120.340 120.200 0.007 0.000 2.077 656 E HA -0.186 4.164 4.350 0.001 0.000 0.193 656 E C 2.287 178.891 176.600 0.006 0.000 0.989 656 E CA 1.241 57.645 56.400 0.006 0.000 0.800 656 E CB -0.313 29.391 29.700 0.006 0.000 0.746 656 E HN 0.505 nan 8.360 nan 0.000 0.452 657 L N 0.658 121.885 121.223 0.007 0.000 2.093 657 L HA -0.111 4.229 4.340 0.001 0.000 0.208 657 L C 2.426 179.300 176.870 0.007 0.000 1.085 657 L CA 1.072 55.916 54.840 0.007 0.000 0.755 657 L CB -0.446 41.618 42.059 0.008 0.000 0.904 657 L HN -0.025 nan 8.230 nan 0.000 0.435 658 K N 0.813 121.218 120.400 0.007 0.000 2.103 658 K HA -0.080 4.241 4.320 0.001 0.000 0.207 658 K C 1.294 177.897 176.600 0.005 0.000 1.048 658 K CA 0.991 57.282 56.287 0.007 0.000 0.930 658 K CB -0.312 32.192 32.500 0.007 0.000 0.716 658 K HN 0.333 nan 8.250 nan 0.000 0.444 659 A N 0.000 122.823 122.820 0.005 0.000 0.000 659 A HA 0.000 4.320 4.320 0.001 0.000 0.000 659 A CA 0.000 52.039 52.037 0.004 0.000 0.000 659 A CB 0.000 19.002 19.000 0.004 0.000 0.000 659 A HN 0.000 nan 8.150 nan 0.000 0.000