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 1vor_1_3 DATA FIRST_RESID 2 DATA SEQUENCE AKDGPRIIVK MESSAGTGFY YTTTKNRRNT QAKLELKKYD PVAKKHVVFR DATA SEQUENCE EKK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.586 177.584 0.003 0.000 1.274 2 A CA 0.000 52.038 52.037 0.002 0.000 0.836 2 A CB 0.000 19.001 19.000 0.002 0.000 0.831 3 K N 0.369 120.770 120.400 0.003 0.000 0.899 3 K HA -0.119 4.201 4.320 -0.000 0.000 0.738 3 K C -0.882 175.721 176.600 0.005 0.000 2.413 3 K CA 1.770 58.059 56.287 0.003 0.000 1.634 3 K CB -0.272 32.229 32.500 0.003 0.000 2.677 3 K HN 1.134 nan 8.250 nan 0.000 0.297 4 D N -0.963 119.440 120.400 0.005 0.000 2.625 4 D HA 0.462 5.102 4.640 -0.000 0.000 0.203 4 D C -0.438 175.866 176.300 0.006 0.000 1.230 4 D CA 0.078 54.082 54.000 0.006 0.000 0.784 4 D CB 1.274 42.078 40.800 0.007 0.000 1.936 4 D HN 0.958 nan 8.370 nan 0.000 0.522 5 G N 2.079 110.883 108.800 0.006 0.000 2.588 5 G HA2 0.213 4.173 3.960 -0.000 0.000 0.239 5 G HA3 0.213 4.173 3.960 -0.000 0.000 0.239 5 G C -2.944 171.959 174.900 0.005 0.000 1.275 5 G CA -1.086 44.018 45.100 0.006 0.000 1.181 5 G HN 0.447 nan 8.290 nan 0.000 0.595 6 P HA 0.075 nan 4.420 nan 0.000 0.220 6 P C 0.629 177.932 177.300 0.004 0.000 1.000 6 P CA 0.810 63.913 63.100 0.005 0.000 1.063 6 P CB 0.456 32.159 31.700 0.005 0.000 1.023 7 R N 4.013 124.515 120.500 0.003 0.000 5.460 7 R HA 0.424 4.764 4.340 -0.000 0.000 0.090 7 R C -0.348 175.953 176.300 0.001 0.000 0.840 7 R CA -0.014 56.087 56.100 0.002 0.000 0.937 7 R CB -0.113 30.188 30.300 0.002 0.000 1.335 7 R HN 0.302 nan 8.270 nan 0.000 0.387 8 I N 0.942 121.513 120.570 0.001 0.000 3.023 8 I HA 0.464 4.634 4.170 -0.000 0.000 0.312 8 I C -0.421 175.697 176.117 0.001 0.000 1.056 8 I CA -1.216 60.085 61.300 0.000 0.000 1.033 8 I CB 1.460 39.460 38.000 -0.000 0.000 1.233 8 I HN 0.531 nan 8.210 nan 0.000 0.462 9 I N 2.120 122.691 120.570 0.000 0.000 9.119 9 I HA -0.205 3.965 4.170 -0.000 0.000 0.126 9 I C -1.401 174.718 176.117 0.003 0.000 1.866 9 I CA 0.369 61.670 61.300 0.001 0.000 2.042 9 I CB 0.007 38.009 38.000 0.003 0.000 3.955 9 I HN 0.451 nan 8.210 nan 0.000 0.171 10 V N 5.918 125.834 119.914 0.004 0.000 2.823 10 V HA 0.705 4.825 4.120 -0.000 0.000 0.312 10 V C -0.671 175.432 176.094 0.014 0.000 1.072 10 V CA -0.489 61.816 62.300 0.007 0.000 0.937 10 V CB 2.067 33.892 31.823 0.004 0.000 1.013 10 V HN 0.694 nan 8.190 nan 0.000 0.430 11 K N 5.902 126.314 120.400 0.020 0.000 3.237 11 K HA 0.542 4.862 4.320 -0.000 0.000 0.197 11 K C -0.687 175.939 176.600 0.044 0.000 1.133 11 K CA -0.147 56.159 56.287 0.031 0.000 0.944 11 K CB 0.577 33.096 32.500 0.031 0.000 0.952 11 K HN 0.442 nan 8.250 nan 0.000 0.515 12 M N 0.499 120.123 119.600 0.040 0.000 2.598 12 M HA 0.419 4.899 4.480 -0.000 0.000 0.317 12 M C -0.198 176.143 176.300 0.069 0.000 1.201 12 M CA -0.494 54.835 55.300 0.048 0.000 0.971 12 M CB 1.230 33.846 32.600 0.027 0.000 1.657 12 M HN 0.313 nan 8.290 nan 0.000 0.470 13 E N 0.375 120.627 120.200 0.086 0.000 3.914 13 E HA 0.318 4.668 4.350 -0.000 0.000 0.241 13 E C -1.027 175.625 176.600 0.087 0.000 1.127 13 E CA -0.034 56.446 56.400 0.132 0.000 1.369 13 E CB 0.474 30.334 29.700 0.267 0.000 1.231 13 E HN 0.816 nan 8.360 nan 0.000 0.396 14 S N -0.036 115.695 115.700 0.052 0.000 3.269 14 S HA -0.209 4.261 4.470 -0.000 0.000 0.639 14 S C -0.513 174.059 174.600 -0.047 0.000 2.714 14 S CA 1.026 59.277 58.200 0.084 0.000 2.894 14 S CB -0.551 62.780 63.200 0.218 0.000 0.329 14 S HN 1.022 nan 8.310 nan 0.000 1.793 15 S N -1.116 114.633 115.700 0.082 0.000 2.605 15 S HA 0.611 5.081 4.470 -0.000 0.000 0.324 15 S C -0.970 173.532 174.600 -0.163 0.000 0.978 15 S CA -0.191 57.935 58.200 -0.123 0.000 0.864 15 S CB 0.828 63.934 63.200 -0.157 0.000 1.095 15 S HN 2.110 nan 8.310 nan 0.000 0.460 16 A N 2.262 124.827 122.820 -0.424 0.000 2.359 16 A HA 0.915 5.235 4.320 -0.000 0.000 0.303 16 A C 0.428 177.753 177.584 -0.432 0.000 1.066 16 A CA -0.309 51.338 52.037 -0.650 0.000 0.730 16 A CB 1.152 19.156 19.000 -1.659 0.000 1.211 16 A HN 1.886 nan 8.150 nan 0.000 0.439 17 G N 1.614 110.235 108.800 -0.299 0.000 2.365 17 G HA2 0.498 4.458 3.960 -0.000 0.000 0.249 17 G HA3 0.498 4.458 3.960 -0.000 0.000 0.249 17 G C 1.010 175.739 174.900 -0.286 0.000 1.288 17 G CA 1.056 46.027 45.100 -0.214 0.000 0.887 17 G HN 2.435 nan 8.290 nan 0.000 0.524 18 T N -1.640 112.756 114.554 -0.263 0.000 8.413 18 T HA -0.240 4.110 4.350 -0.000 0.000 0.334 18 T C 1.165 175.261 174.700 -1.007 0.000 1.928 18 T CA 1.853 63.725 62.100 -0.379 0.000 2.815 18 T CB -1.587 67.175 68.868 -0.177 0.000 2.611 18 T HN 1.948 nan 8.240 nan 0.000 1.239 19 G N 1.129 109.385 108.800 -0.906 0.000 4.649 19 G HA2 0.550 4.510 3.960 -0.000 0.000 0.312 19 G HA3 0.550 4.510 3.960 -0.000 0.000 0.312 19 G C -0.054 174.337 174.900 -0.848 0.000 1.403 19 G CA -0.894 43.667 45.100 -0.898 0.000 1.248 19 G HN 0.610 nan 8.290 nan 0.000 0.581 20 F N 0.806 120.665 119.950 -0.152 0.000 2.390 20 F HA 0.265 4.792 4.527 -0.000 0.000 0.339 20 F C 0.146 175.930 175.800 -0.027 0.000 1.161 20 F CA -0.456 57.488 58.000 -0.094 0.000 0.940 20 F CB -1.019 37.922 39.000 -0.098 0.000 1.022 20 F HN 0.282 nan 8.300 nan 0.000 0.572 21 Y N 1.111 121.488 120.300 0.127 0.000 2.393 21 Y HA 0.062 4.612 4.550 -0.000 0.000 0.320 21 Y C -0.404 175.717 175.900 0.367 0.000 1.241 21 Y CA -1.216 57.043 58.100 0.266 0.000 1.122 21 Y CB 1.030 39.644 38.460 0.256 0.000 1.322 21 Y HN 0.217 nan 8.280 nan 0.000 0.441 22 Y N 1.395 121.904 120.300 0.347 0.000 2.546 22 Y HA -0.059 4.491 4.550 -0.000 0.000 0.287 22 Y C 1.686 177.711 175.900 0.209 0.000 1.158 22 Y CA 1.478 59.725 58.100 0.245 0.000 1.307 22 Y CB 0.241 38.792 38.460 0.151 0.000 1.036 22 Y HN 0.903 nan 8.280 nan 0.000 0.532 23 T N -1.651 113.079 114.554 0.293 0.000 10.665 23 T HA -0.398 3.952 4.350 -0.000 0.000 0.384 23 T C 1.091 175.828 174.700 0.061 0.000 1.689 23 T CA 1.651 63.834 62.100 0.137 0.000 2.678 23 T CB -1.748 67.172 68.868 0.086 0.000 2.663 23 T HN 0.368 nan 8.240 nan 0.000 0.987 24 T N 2.126 116.754 114.554 0.124 0.000 3.866 24 T HA -0.251 4.099 4.350 -0.000 0.000 0.344 24 T C 0.156 174.875 174.700 0.031 0.000 0.760 24 T CA 2.668 64.815 62.100 0.077 0.000 1.852 24 T CB -1.541 67.336 68.868 0.015 0.000 1.891 24 T HN 1.488 nan 8.240 nan 0.000 0.783 25 T N -2.210 112.356 114.554 0.020 0.000 2.901 25 T HA 0.843 5.193 4.350 -0.000 0.000 0.293 25 T C -0.539 174.157 174.700 -0.007 0.000 1.084 25 T CA -1.058 61.037 62.100 -0.008 0.000 1.008 25 T CB 2.423 71.266 68.868 -0.041 0.000 1.170 25 T HN 0.194 nan 8.240 nan 0.000 0.509 26 K N 0.060 120.451 120.400 -0.015 0.000 1.995 26 K HA 0.759 5.079 4.320 -0.000 0.000 0.244 26 K C 0.037 176.622 176.600 -0.026 0.000 1.045 26 K CA -0.414 55.866 56.287 -0.013 0.000 0.905 26 K CB 1.019 33.520 32.500 0.000 0.000 1.543 26 K HN 0.843 nan 8.250 nan 0.000 0.609 27 N N -1.365 117.324 118.700 -0.019 0.000 2.648 27 N HA 0.312 5.052 4.740 -0.000 0.000 0.373 27 N C -1.366 174.135 175.510 -0.016 0.000 0.821 27 N CA -0.600 52.436 53.050 -0.023 0.000 1.805 27 N CB 0.467 38.936 38.487 -0.030 0.000 0.793 27 N HN 0.263 nan 8.380 nan 0.000 1.770 28 R N -0.959 119.532 120.500 -0.014 0.000 3.570 28 R HA 0.303 4.643 4.340 -0.000 0.000 0.270 28 R C -1.355 174.939 176.300 -0.009 0.000 0.980 28 R CA -0.466 55.628 56.100 -0.009 0.000 0.944 28 R CB 0.419 30.713 30.300 -0.009 0.000 1.278 28 R HN 0.330 nan 8.270 nan 0.000 0.549 29 R N 1.596 122.093 120.500 -0.005 0.000 2.387 29 R HA -0.067 4.273 4.340 -0.000 0.000 0.203 29 R C 0.306 176.602 176.300 -0.005 0.000 1.121 29 R CA 0.773 56.870 56.100 -0.004 0.000 1.129 29 R CB -0.421 29.878 30.300 -0.001 0.000 0.905 29 R HN 0.403 nan 8.270 nan 0.000 0.477 30 N N 0.529 119.224 118.700 -0.008 0.000 2.025 30 N HA -0.148 4.592 4.740 -0.000 0.000 0.194 30 N C 1.161 176.666 175.510 -0.008 0.000 1.044 30 N CA 1.824 54.869 53.050 -0.008 0.000 0.851 30 N CB -0.474 38.007 38.487 -0.011 0.000 1.036 30 N HN 0.309 nan 8.380 nan 0.000 0.422 31 T N -0.545 114.003 114.554 -0.010 0.000 2.726 31 T HA 0.074 4.424 4.350 -0.000 0.000 0.294 31 T C 0.304 175.000 174.700 -0.007 0.000 1.013 31 T CA -0.868 61.226 62.100 -0.010 0.000 0.996 31 T CB 0.361 69.221 68.868 -0.013 0.000 1.016 31 T HN 0.033 nan 8.240 nan 0.000 0.529 32 Q N 0.232 120.028 119.800 -0.006 0.000 2.450 32 Q HA 0.366 4.706 4.340 -0.000 0.000 0.294 32 Q C 0.202 176.201 176.000 -0.002 0.000 1.129 32 Q CA -0.032 55.769 55.803 -0.003 0.000 0.970 32 Q CB -0.345 28.392 28.738 -0.003 0.000 1.294 32 Q HN 0.954 nan 8.270 nan 0.000 0.453 33 A N 1.076 123.896 122.820 0.000 0.000 2.281 33 A HA 0.549 4.869 4.320 -0.000 0.000 0.329 33 A C 0.477 178.063 177.584 0.004 0.000 1.122 33 A CA -0.114 51.925 52.037 0.003 0.000 0.850 33 A CB 0.657 19.660 19.000 0.004 0.000 1.207 33 A HN 0.653 nan 8.150 nan 0.000 0.495 34 K N -1.558 118.846 120.400 0.006 0.000 11.134 34 K HA -0.247 4.073 4.320 -0.000 0.000 0.527 34 K C 0.507 177.111 176.600 0.007 0.000 0.391 34 K CA 2.008 58.300 56.287 0.007 0.000 1.928 34 K CB -2.193 30.311 32.500 0.006 0.000 0.781 34 K HN 0.925 nan 8.250 nan 0.000 1.243 35 L N 1.666 122.892 121.223 0.005 0.000 2.499 35 L HA 0.158 4.498 4.340 -0.000 0.000 0.281 35 L C -0.114 176.759 176.870 0.005 0.000 1.234 35 L CA 0.501 55.344 54.840 0.005 0.000 0.839 35 L CB 0.454 42.515 42.059 0.003 0.000 1.104 35 L HN 0.358 nan 8.230 nan 0.000 0.500 36 E N 4.302 124.506 120.200 0.007 0.000 2.675 36 E HA 0.152 4.502 4.350 -0.000 0.000 0.388 36 E C -1.505 175.102 176.600 0.011 0.000 1.064 36 E CA -0.426 55.978 56.400 0.006 0.000 0.749 36 E CB 0.373 30.077 29.700 0.007 0.000 1.534 36 E HN 0.450 nan 8.360 nan 0.000 0.388 37 L N 2.136 123.364 121.223 0.008 0.000 2.483 37 L HA 0.234 4.574 4.340 -0.000 0.000 0.276 37 L C 1.106 177.981 176.870 0.008 0.000 1.213 37 L CA 0.948 55.796 54.840 0.013 0.000 0.843 37 L CB 0.286 42.348 42.059 0.005 0.000 1.107 37 L HN 0.282 nan 8.230 nan 0.000 0.487 38 K N 1.791 122.206 120.400 0.025 0.000 1.944 38 K HA 0.628 4.948 4.320 -0.000 0.000 0.252 38 K C -0.669 175.949 176.600 0.032 0.000 0.834 38 K CA -0.705 55.590 56.287 0.013 0.000 0.691 38 K CB 1.740 34.247 32.500 0.011 0.000 1.738 38 K HN 0.619 nan 8.250 nan 0.000 0.540 39 K N -1.226 119.202 120.400 0.047 0.000 1.837 39 K HA 0.225 4.545 4.320 -0.000 0.000 0.274 39 K C -1.264 175.417 176.600 0.135 0.000 0.572 39 K CA -0.725 55.595 56.287 0.056 0.000 0.405 39 K CB 0.494 32.965 32.500 -0.050 0.000 1.832 39 K HN 0.342 nan 8.250 nan 0.000 0.614 40 Y N 1.785 122.030 120.300 -0.093 0.000 2.526 40 Y HA -0.206 4.344 4.550 -0.000 0.000 0.022 40 Y C -0.605 175.494 175.900 0.332 0.000 1.721 40 Y CA 0.667 58.803 58.100 0.061 0.000 1.405 40 Y CB -0.516 37.850 38.460 -0.156 0.000 2.052 40 Y HN 0.784 nan 8.280 nan 0.000 0.257 41 D N 6.721 126.959 120.400 -0.270 0.000 2.478 41 D HA 0.263 4.903 4.640 -0.000 0.000 0.234 41 D C -1.917 174.152 176.300 -0.386 0.000 1.154 41 D CA 0.252 53.997 54.000 -0.424 0.000 0.874 41 D CB 0.832 41.349 40.800 -0.471 0.000 1.198 41 D HN 0.388 nan 8.370 nan 0.000 0.455 42 P HA 0.068 nan 4.420 nan 0.000 0.289 42 P C 1.025 178.429 177.300 0.174 0.000 1.319 42 P CA 0.375 63.630 63.100 0.259 0.000 0.803 42 P CB -0.160 31.594 31.700 0.090 0.000 2.062 43 V N -1.459 118.479 119.914 0.040 0.000 2.219 43 V HA 0.079 4.199 4.120 -0.000 0.000 0.248 43 V C 1.571 177.675 176.094 0.018 0.000 1.053 43 V CA 2.619 64.908 62.300 -0.018 0.000 1.009 43 V CB -2.108 29.644 31.823 -0.119 0.000 0.636 43 V HN 0.736 nan 8.190 nan 0.000 0.445 44 A N -2.080 120.719 122.820 -0.034 0.000 4.391 44 A HA 0.492 4.812 4.320 -0.000 0.000 0.109 44 A C 0.649 178.185 177.584 -0.079 0.000 1.284 44 A CA 0.464 52.473 52.037 -0.046 0.000 2.301 44 A CB -0.410 18.577 19.000 -0.022 0.000 2.837 44 A HN 0.364 nan 8.150 nan 0.000 1.237 45 K N -1.551 118.809 120.400 -0.066 0.000 6.395 45 K HA -0.264 4.056 4.320 -0.000 0.000 0.314 45 K C 1.197 177.738 176.600 -0.099 0.000 0.630 45 K CA 2.619 58.865 56.287 -0.068 0.000 1.058 45 K CB -1.139 31.323 32.500 -0.065 0.000 0.792 45 K HN 0.578 nan 8.250 nan 0.000 0.909 46 K N -2.576 117.753 120.400 -0.118 0.000 2.644 46 K HA 0.305 4.625 4.320 -0.000 0.000 0.231 46 K C 1.478 177.869 176.600 -0.349 0.000 1.493 46 K CA 0.737 56.916 56.287 -0.179 0.000 0.836 46 K CB 0.271 32.740 32.500 -0.053 0.000 1.853 46 K HN 0.467 nan 8.250 nan 0.000 0.390 47 H N -0.868 118.194 119.070 -0.013 0.000 3.337 47 H HA 0.176 4.732 4.556 0.000 0.000 0.222 47 H C 0.309 175.681 175.328 0.073 0.000 0.942 47 H CA 0.448 56.505 56.048 0.016 0.000 1.006 47 H CB 0.862 30.645 29.762 0.034 0.000 1.252 47 H HN -0.034 nan 8.280 nan 0.000 0.624 48 V N 0.818 120.807 119.914 0.124 0.000 3.821 48 V HA -0.366 3.754 4.120 -0.000 0.000 0.543 48 V C 1.746 177.865 176.094 0.042 0.000 0.683 48 V CA 0.949 63.252 62.300 0.004 0.000 2.109 48 V CB -0.429 31.295 31.823 -0.165 0.000 2.500 48 V HN 0.102 nan 8.190 nan 0.000 0.521 49 V N 1.493 121.354 119.914 -0.087 0.000 2.288 49 V HA -0.090 4.030 4.120 -0.000 0.000 0.229 49 V C 0.943 177.088 176.094 0.084 0.000 0.983 49 V CA 2.199 64.467 62.300 -0.053 0.000 1.006 49 V CB -0.721 31.018 31.823 -0.141 0.000 0.660 49 V HN 1.570 nan 8.190 nan 0.000 0.490 50 F N 0.299 120.238 119.950 -0.017 0.000 2.099 50 F HA -0.161 4.366 4.527 -0.000 0.000 0.440 50 F C 0.843 176.640 175.800 -0.005 0.000 1.200 50 F CA 0.867 58.867 58.000 -0.000 0.000 1.429 50 F CB -0.624 38.403 39.000 0.045 0.000 2.257 50 F HN 0.282 nan 8.300 nan 0.000 0.732 51 R N -0.133 120.457 120.500 0.151 0.000 2.495 51 R HA 0.238 4.578 4.340 -0.000 0.000 0.299 51 R C -0.308 176.024 176.300 0.054 0.000 0.902 51 R CA -0.359 55.788 56.100 0.078 0.000 1.103 51 R CB 0.623 30.944 30.300 0.035 0.000 1.750 51 R HN 0.553 nan 8.270 nan 0.000 0.480 52 E N 0.050 120.286 120.200 0.059 0.000 8.367 52 E HA -0.244 4.106 4.350 -0.000 0.000 0.467 52 E C 0.009 176.609 176.600 0.001 0.000 0.968 52 E CA 1.244 57.659 56.400 0.025 0.000 1.684 52 E CB -0.095 29.623 29.700 0.029 0.000 0.997 52 E HN 0.145 nan 8.360 nan 0.000 0.275 53 K N 0.450 120.843 120.400 -0.012 0.000 3.114 53 K HA 0.205 4.525 4.320 -0.000 0.000 0.265 53 K C -0.579 176.020 176.600 -0.000 0.000 2.535 53 K CA 0.592 56.874 56.287 -0.008 0.000 1.519 53 K CB -0.016 32.475 32.500 -0.016 0.000 2.789 53 K HN 0.286 nan 8.250 nan 0.000 0.450 54 K N 0.000 120.397 120.400 -0.005 0.000 0.000 54 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 54 K CA 0.000 56.301 56.287 0.023 0.000 0.000 54 K CB 0.000 32.520 32.500 0.034 0.000 0.000 54 K HN 0.000 nan 8.250 nan 0.000 0.000