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 2ltn_1_D DATA FIRST_RESID 1 DATA SEQUENCE VTSYTLSDVV SLKDVVPEWV RIGFSATTGA EYAAHEVLSW SFHSELSG 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.071 176.094 -0.039 0.000 1.182 1 V CA 0.000 62.291 62.300 -0.015 0.000 1.235 1 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 2 T N 3.359 117.889 114.554 -0.040 0.000 2.840 2 T HA 0.720 5.070 4.350 0.000 0.000 0.287 2 T C -0.385 174.223 174.700 -0.153 0.000 0.991 2 T CA -0.469 61.564 62.100 -0.112 0.000 0.964 2 T CB 1.598 70.436 68.868 -0.050 0.000 0.954 2 T HN 0.934 nan 8.240 nan 0.000 0.438 3 S N 2.346 117.866 115.700 -0.300 0.000 2.599 3 S HA 0.854 5.324 4.470 0.000 0.000 0.294 3 S C -1.649 172.674 174.600 -0.463 0.000 1.094 3 S CA -0.936 57.128 58.200 -0.225 0.000 0.931 3 S CB 1.348 64.498 63.200 -0.083 0.000 1.093 3 S HN 0.589 nan 8.310 nan 0.000 0.488 4 Y N -0.221 120.087 120.300 0.013 0.000 2.457 4 Y HA 0.718 5.268 4.550 0.000 0.000 0.343 4 Y C 0.300 176.210 175.900 0.017 0.000 0.994 4 Y CA -0.685 57.423 58.100 0.014 0.000 1.031 4 Y CB 2.521 40.989 38.460 0.014 0.000 1.246 4 Y HN 0.859 nan 8.280 nan 0.000 0.449 5 T N 3.427 118.072 114.554 0.151 0.000 2.906 5 T HA 0.790 5.140 4.350 0.000 0.000 0.295 5 T C -2.108 172.644 174.700 0.087 0.000 1.061 5 T CA -0.503 61.656 62.100 0.098 0.000 1.000 5 T CB 1.202 70.105 68.868 0.057 0.000 1.103 5 T HN 0.547 nan 8.240 nan 0.000 0.486 6 L N 3.233 124.496 121.223 0.068 0.000 2.505 6 L HA 0.856 5.196 4.340 0.000 0.000 0.259 6 L C -1.112 175.783 176.870 0.042 0.000 0.952 6 L CA -0.037 54.834 54.840 0.053 0.000 0.840 6 L CB 2.177 44.267 42.059 0.052 0.000 1.358 6 L HN 0.867 nan 8.230 nan 0.000 0.409 7 S N 1.840 117.560 115.700 0.034 0.000 2.579 7 S HA 0.939 5.409 4.470 0.000 0.000 0.272 7 S C -1.579 173.035 174.600 0.023 0.000 1.141 7 S CA -0.696 57.521 58.200 0.029 0.000 0.843 7 S CB 2.389 65.605 63.200 0.026 0.000 1.122 7 S HN 0.763 nan 8.310 nan 0.000 0.468 8 D N -0.311 120.102 120.400 0.021 0.000 2.653 8 D HA 0.328 4.968 4.640 0.000 0.000 0.258 8 D C -1.423 174.886 176.300 0.014 0.000 1.252 8 D CA -0.351 53.659 54.000 0.017 0.000 0.777 8 D CB 2.234 43.044 40.800 0.016 0.000 1.339 8 D HN 0.831 nan 8.370 nan 0.000 0.422 9 V N 0.870 120.791 119.914 0.011 0.000 2.432 9 V HA 0.696 4.816 4.120 0.000 0.000 0.275 9 V C -1.087 175.012 176.094 0.009 0.000 1.043 9 V CA 0.019 62.324 62.300 0.009 0.000 0.925 9 V CB 0.989 32.816 31.823 0.007 0.000 0.985 9 V HN 0.275 nan 8.190 nan 0.000 0.466 10 V N 6.244 126.163 119.914 0.009 0.000 2.482 10 V HA 0.417 4.537 4.120 0.000 0.000 0.295 10 V C 0.230 176.327 176.094 0.005 0.000 1.026 10 V CA -0.068 62.237 62.300 0.008 0.000 0.856 10 V CB 1.988 33.818 31.823 0.011 0.000 1.001 10 V HN 1.055 nan 8.190 nan 0.000 0.424 11 S N 5.096 120.798 115.700 0.002 0.000 3.036 11 S HA 0.358 4.828 4.470 0.000 0.000 0.301 11 S C 1.133 175.732 174.600 -0.002 0.000 1.205 11 S CA -0.501 57.698 58.200 -0.001 0.000 0.999 11 S CB 0.164 63.363 63.200 -0.002 0.000 1.337 11 S HN 0.609 nan 8.310 nan 0.000 0.515 12 L N 1.855 123.076 121.223 -0.003 0.000 2.043 12 L HA -0.199 4.141 4.340 0.000 0.000 0.212 12 L C 2.832 179.696 176.870 -0.011 0.000 1.075 12 L CA 1.617 56.454 54.840 -0.005 0.000 0.752 12 L CB -0.368 41.687 42.059 -0.007 0.000 0.891 12 L HN 0.635 nan 8.230 nan 0.000 0.432 13 K N -0.208 120.183 120.400 -0.015 0.000 2.160 13 K HA -0.223 4.097 4.320 0.000 0.000 0.206 13 K C 1.242 177.835 176.600 -0.011 0.000 1.047 13 K CA 1.736 58.012 56.287 -0.018 0.000 0.930 13 K CB 0.012 32.500 32.500 -0.020 0.000 0.720 13 K HN 0.380 nan 8.250 nan 0.000 0.450 14 D N -0.279 120.117 120.400 -0.006 0.000 2.348 14 D HA -0.065 4.575 4.640 0.000 0.000 0.211 14 D C 1.655 177.955 176.300 -0.000 0.000 0.998 14 D CA 0.841 54.839 54.000 -0.003 0.000 0.873 14 D CB 0.662 41.461 40.800 -0.001 0.000 0.925 14 D HN 0.265 nan 8.370 nan 0.000 0.524 15 V N -1.613 118.301 119.914 -0.000 0.000 3.013 15 V HA 0.166 4.286 4.120 0.000 0.000 0.238 15 V C 1.024 177.120 176.094 0.003 0.000 1.161 15 V CA -0.028 62.274 62.300 0.002 0.000 1.170 15 V CB -0.116 31.708 31.823 0.003 0.000 0.917 15 V HN -0.057 nan 8.190 nan 0.000 0.478 16 V N -1.352 118.562 119.914 0.001 0.000 2.975 16 V HA 0.762 4.882 4.120 0.000 0.000 0.318 16 V C -2.319 173.777 176.094 0.004 0.000 1.077 16 V CA -2.079 60.223 62.300 0.004 0.000 1.000 16 V CB 0.639 32.463 31.823 0.001 0.000 1.066 16 V HN 0.339 nan 8.190 nan 0.000 0.452 17 P HA 0.344 nan 4.420 nan 0.000 0.275 17 P C 0.509 177.812 177.300 0.006 0.000 1.266 17 P CA -0.263 62.855 63.100 0.031 0.000 0.793 17 P CB 0.752 32.490 31.700 0.063 0.000 1.074 18 E N -0.756 119.448 120.200 0.007 0.000 2.110 18 E HA -0.136 4.214 4.350 0.000 0.000 0.193 18 E C -0.159 176.273 176.600 -0.280 0.000 0.988 18 E CA 1.289 57.614 56.400 -0.125 0.000 0.804 18 E CB -0.082 29.568 29.700 -0.083 0.000 0.745 18 E HN 0.448 nan 8.360 nan 0.000 0.458 19 W N 0.651 121.947 121.300 -0.008 0.000 2.478 19 W HA 0.373 5.033 4.660 -0.000 0.000 0.318 19 W C -0.282 176.227 176.519 -0.018 0.000 1.062 19 W CA -0.800 56.537 57.345 -0.013 0.000 1.210 19 W CB 1.266 30.718 29.460 -0.014 0.000 1.325 19 W HN -0.244 nan 8.180 nan 0.000 0.496 20 V N 0.327 120.348 119.914 0.179 0.000 3.167 20 V HA 0.695 4.816 4.120 0.000 0.000 0.310 20 V C -0.630 175.503 176.094 0.066 0.000 1.207 20 V CA -1.850 60.503 62.300 0.089 0.000 1.059 20 V CB 2.120 33.956 31.823 0.021 0.000 1.079 20 V HN 0.561 nan 8.190 nan 0.000 0.446 21 R N 1.128 121.638 120.500 0.017 0.000 2.711 21 R HA 0.787 5.127 4.340 0.000 0.000 0.284 21 R C -0.850 175.411 176.300 -0.065 0.000 0.968 21 R CA -0.672 55.414 56.100 -0.023 0.000 0.924 21 R CB 2.167 32.461 30.300 -0.010 0.000 1.162 21 R HN 0.960 nan 8.270 nan 0.000 0.465 22 I N -1.681 118.821 120.570 -0.113 0.000 2.693 22 I HA 0.921 5.091 4.170 0.000 0.000 0.303 22 I C -0.131 175.940 176.117 -0.077 0.000 1.025 22 I CA -0.578 60.641 61.300 -0.135 0.000 1.086 22 I CB 2.423 40.253 38.000 -0.283 0.000 1.268 22 I HN 0.708 nan 8.210 nan 0.000 0.440 23 G N 3.545 112.221 108.800 -0.207 0.000 2.428 23 G HA2 0.513 4.473 3.960 0.000 0.000 0.305 23 G HA3 0.513 4.473 3.960 0.000 0.000 0.305 23 G C -1.996 172.492 174.900 -0.686 0.000 1.260 23 G CA -0.811 44.050 45.100 -0.399 0.000 0.853 23 G HN 0.593 nan 8.290 nan 0.000 0.480 24 F N -0.133 119.691 119.950 -0.209 0.000 2.577 24 F HA 0.815 5.342 4.527 0.000 0.000 0.318 24 F C 0.486 176.203 175.800 -0.138 0.000 1.065 24 F CA -0.808 57.063 58.000 -0.214 0.000 0.929 24 F CB 2.756 41.575 39.000 -0.301 0.000 1.237 24 F HN 0.516 nan 8.300 nan 0.000 0.468 25 S N 0.956 116.706 115.700 0.084 0.000 2.549 25 S HA 0.921 5.391 4.470 0.000 0.000 0.280 25 S C -1.417 173.138 174.600 -0.074 0.000 1.109 25 S CA -0.378 57.819 58.200 -0.005 0.000 0.905 25 S CB 1.583 64.770 63.200 -0.021 0.000 1.081 25 S HN 0.949 nan 8.310 nan 0.000 0.477 26 A N 1.889 124.628 122.820 -0.136 0.000 2.572 26 A HA 0.915 5.235 4.320 0.000 0.000 0.295 26 A C -0.518 176.918 177.584 -0.247 0.000 1.072 26 A CA -0.562 51.273 52.037 -0.336 0.000 0.691 26 A CB 1.573 20.226 19.000 -0.578 0.000 1.291 26 A HN 1.147 nan 8.150 nan 0.000 0.404 27 T N -1.457 112.919 114.554 -0.297 0.000 2.883 27 T HA 0.868 5.218 4.350 0.000 0.000 0.301 27 T C -0.273 174.410 174.700 -0.029 0.000 1.158 27 T CA -0.018 62.014 62.100 -0.113 0.000 1.007 27 T CB 1.511 70.343 68.868 -0.060 0.000 1.186 27 T HN 1.790 nan 8.240 nan 0.000 0.499 28 T N -1.664 112.920 114.554 0.049 0.000 2.887 28 T HA 0.891 5.241 4.350 0.000 0.000 0.292 28 T C 0.388 175.143 174.700 0.091 0.000 1.087 28 T CA -0.256 61.923 62.100 0.132 0.000 1.009 28 T CB 1.655 70.644 68.868 0.203 0.000 1.203 28 T HN 1.150 nan 8.240 nan 0.000 0.518 29 G N -0.359 108.510 108.800 0.114 0.000 3.356 29 G HA2 0.605 4.565 3.960 0.000 0.000 0.178 29 G HA3 0.605 4.565 3.960 0.000 0.000 0.178 29 G C 1.110 176.084 174.900 0.124 0.000 1.130 29 G CA -0.094 45.057 45.100 0.084 0.000 0.800 29 G HN 1.026 nan 8.290 nan 0.000 0.669 30 A N -0.911 121.962 122.820 0.088 0.000 1.968 30 A HA 0.246 4.566 4.320 0.000 0.000 0.217 30 A C 0.987 178.632 177.584 0.102 0.000 1.169 30 A CA 1.157 53.252 52.037 0.097 0.000 0.638 30 A CB -0.238 18.790 19.000 0.047 0.000 0.812 30 A HN 0.355 nan 8.150 nan 0.000 0.446 31 E N -0.830 119.385 120.200 0.025 0.000 2.214 31 E HA 0.567 4.917 4.350 0.000 0.000 0.274 31 E C -1.116 175.472 176.600 -0.019 0.000 0.977 31 E CA -0.369 55.946 56.400 -0.141 0.000 0.827 31 E CB 1.191 30.818 29.700 -0.121 0.000 1.130 31 E HN 0.552 nan 8.360 nan 0.000 0.394 32 Y N -1.482 118.823 120.300 0.009 0.000 2.728 32 Y HA 0.853 5.403 4.550 0.000 0.000 0.330 32 Y C -1.080 174.807 175.900 -0.022 0.000 1.234 32 Y CA -1.324 56.788 58.100 0.019 0.000 1.070 32 Y CB 1.189 39.661 38.460 0.019 0.000 1.300 32 Y HN 0.549 nan 8.280 nan 0.000 0.467 33 A N 0.512 123.467 122.820 0.224 0.000 2.586 33 A HA 0.802 5.122 4.320 0.000 0.000 0.291 33 A C -1.723 175.782 177.584 -0.133 0.000 1.062 33 A CA -0.592 51.432 52.037 -0.021 0.000 0.666 33 A CB 0.586 19.439 19.000 -0.245 0.000 1.281 33 A HN 1.687 nan 8.150 nan 0.000 0.421 34 A N 0.393 123.118 122.820 -0.158 0.000 2.327 34 A HA 0.690 5.010 4.320 0.000 0.000 0.283 34 A C -0.621 176.792 177.584 -0.285 0.000 1.127 34 A CA -0.163 51.803 52.037 -0.118 0.000 0.810 34 A CB -0.050 18.917 19.000 -0.056 0.000 1.066 34 A HN 0.905 nan 8.150 nan 0.000 0.492 35 H N 0.923 119.973 119.070 -0.033 0.000 2.646 35 H HA 0.519 5.075 4.556 0.000 0.000 0.328 35 H C -0.779 174.492 175.328 -0.096 0.000 0.998 35 H CA -0.200 55.809 56.048 -0.064 0.000 1.225 35 H CB 1.161 30.884 29.762 -0.064 0.000 1.457 35 H HN 0.764 nan 8.280 nan 0.000 0.505 36 E N 1.803 121.981 120.200 -0.036 0.000 2.343 36 E HA 0.555 4.905 4.350 0.000 0.000 0.270 36 E C -1.014 175.491 176.600 -0.158 0.000 0.895 36 E CA -1.093 55.257 56.400 -0.084 0.000 0.767 36 E CB 3.147 32.810 29.700 -0.061 0.000 1.248 36 E HN 0.161 nan 8.360 nan 0.000 0.440 37 V N 2.932 122.724 119.914 -0.205 0.000 2.448 37 V HA 0.151 4.271 4.120 0.000 0.000 0.295 37 V C -0.107 175.914 176.094 -0.123 0.000 1.025 37 V CA -0.447 61.681 62.300 -0.287 0.000 0.859 37 V CB 1.465 32.942 31.823 -0.577 0.000 0.988 37 V HN 0.620 nan 8.190 nan 0.000 0.431 38 L N 3.092 124.269 121.223 -0.078 0.000 2.470 38 L HA 0.386 4.726 4.340 0.000 0.000 0.219 38 L C 0.906 177.803 176.870 0.045 0.000 1.071 38 L CA 1.077 55.911 54.840 -0.009 0.000 0.850 38 L CB 0.279 42.335 42.059 -0.005 0.000 1.040 38 L HN 0.673 nan 8.230 nan 0.000 0.475 39 S N -1.769 113.975 115.700 0.074 0.000 2.550 39 S HA 0.583 5.053 4.470 0.000 0.000 0.270 39 S C -2.532 172.248 174.600 0.300 0.000 1.145 39 S CA -0.498 57.799 58.200 0.161 0.000 0.852 39 S CB 1.341 64.615 63.200 0.124 0.000 1.119 39 S HN 0.071 nan 8.310 nan 0.000 0.465 40 W N 3.465 124.841 121.300 0.127 0.000 3.405 40 W HA 0.618 5.278 4.660 0.000 0.000 0.329 40 W C -1.152 175.471 176.519 0.173 0.000 1.142 40 W CA -0.639 56.825 57.345 0.198 0.000 1.235 40 W CB 1.271 30.906 29.460 0.292 0.000 1.341 40 W HN 0.760 nan 8.180 nan 0.000 0.481 41 S N 4.212 120.116 115.700 0.341 0.000 2.599 41 S HA 0.904 5.374 4.470 0.000 0.000 0.294 41 S C -1.485 173.159 174.600 0.073 0.000 1.094 41 S CA -0.690 57.554 58.200 0.073 0.000 0.931 41 S CB 2.891 66.146 63.200 0.093 0.000 1.093 41 S HN 0.627 nan 8.310 nan 0.000 0.488 42 F N 1.131 120.980 119.950 -0.169 0.000 2.628 42 F HA 0.551 5.078 4.527 0.000 0.000 0.309 42 F C -1.226 174.569 175.800 -0.008 0.000 1.108 42 F CA -0.305 57.621 58.000 -0.123 0.000 0.971 42 F CB 1.757 40.574 39.000 -0.305 0.000 1.279 42 F HN 0.963 nan 8.300 nan 0.000 0.441 43 H N 3.581 122.094 119.070 -0.928 0.000 2.856 43 H HA 0.585 5.141 4.556 0.000 0.000 0.355 43 H C -1.838 172.951 175.328 -0.897 0.000 1.079 43 H CA -0.294 55.367 56.048 -0.645 0.000 1.240 43 H CB 2.114 31.689 29.762 -0.312 0.000 1.701 43 H HN 0.766 nan 8.280 nan 0.000 0.527 44 S N 3.532 118.566 115.700 -1.110 0.000 2.542 44 S HA 0.447 4.917 4.470 0.000 0.000 0.293 44 S C -0.727 173.474 174.600 -0.666 0.000 1.089 44 S CA -0.985 56.802 58.200 -0.689 0.000 0.961 44 S CB 2.965 66.021 63.200 -0.239 0.000 1.062 44 S HN 0.755 nan 8.310 nan 0.000 0.483 45 E N 1.405 121.380 120.200 -0.375 0.000 2.281 45 E HA 0.498 4.849 4.350 0.000 0.000 0.266 45 E C -2.066 174.455 176.600 -0.132 0.000 0.893 45 E CA -0.822 55.447 56.400 -0.218 0.000 0.798 45 E CB 1.387 31.026 29.700 -0.103 0.000 1.245 45 E HN 0.605 nan 8.360 nan 0.000 0.410 46 L N 4.197 125.351 121.223 -0.115 0.000 2.298 46 L HA 0.422 4.762 4.340 0.000 0.000 0.284 46 L C 0.070 176.900 176.870 -0.068 0.000 1.013 46 L CA 0.156 54.936 54.840 -0.100 0.000 0.824 46 L CB 1.690 43.669 42.059 -0.134 0.000 1.221 46 L HN 0.575 nan 8.230 nan 0.000 0.418 47 S N 2.681 118.349 115.700 -0.053 0.000 2.527 47 S HA 0.529 4.999 4.470 0.000 0.000 0.222 47 S C 0.570 175.151 174.600 -0.032 0.000 0.985 47 S CA 0.452 58.632 58.200 -0.034 0.000 0.921 47 S CB -0.050 63.135 63.200 -0.026 0.000 0.772 47 S HN 0.950 nan 8.310 nan 0.000 0.529 48 G N 0.000 108.775 108.800 -0.042 0.000 5.446 48 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 48 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 48 G CA 0.000 nan 45.100 nan 0.000 0.502 48 G HN 0.000 nan 8.290 nan 0.000 0.925