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 3ofd_1_1 DATA FIRST_RESID 3 DATA SEQUENCE GIREKIKLVS SAGTGHFYTT TKNKRTKPEK LELKKFDPVV RQHVIYKEAK 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.902 174.900 0.003 0.000 0.946 3 G CA 0.000 45.101 45.100 0.002 0.000 0.502 4 I N -1.376 119.195 120.570 0.002 0.000 4.046 4 I HA -0.319 3.851 4.170 0.000 0.000 0.120 4 I C 1.251 177.370 176.117 0.004 0.000 0.455 4 I CA 1.615 62.917 61.300 0.003 0.000 1.209 4 I CB -0.577 37.424 38.000 0.003 0.000 1.068 4 I HN 0.503 nan 8.210 nan 0.000 0.196 5 R N 2.327 122.830 120.500 0.004 0.000 2.428 5 R HA 0.513 4.853 4.340 0.000 0.000 0.294 5 R C -0.090 176.214 176.300 0.006 0.000 1.000 5 R CA -0.521 55.582 56.100 0.006 0.000 0.960 5 R CB 1.113 31.418 30.300 0.007 0.000 1.076 5 R HN 0.256 nan 8.270 nan 0.000 0.475 6 E N 1.817 122.021 120.200 0.007 0.000 2.318 6 E HA 0.158 4.508 4.350 0.000 0.000 0.265 6 E C -0.511 176.094 176.600 0.008 0.000 1.069 6 E CA -0.494 55.909 56.400 0.006 0.000 0.893 6 E CB 1.187 30.890 29.700 0.005 0.000 1.076 6 E HN 0.151 nan 8.360 nan 0.000 0.414 7 K N 1.444 121.848 120.400 0.007 0.000 2.205 7 K HA 0.305 4.625 4.320 0.000 0.000 0.279 7 K C -0.653 175.956 176.600 0.014 0.000 1.027 7 K CA -0.486 55.807 56.287 0.010 0.000 0.932 7 K CB 0.622 33.127 32.500 0.007 0.000 1.032 7 K HN 0.239 nan 8.250 nan 0.000 0.466 8 I N 2.915 123.501 120.570 0.026 0.000 2.740 8 I HA 0.318 4.488 4.170 0.000 0.000 0.303 8 I C -0.548 175.606 176.117 0.062 0.000 1.044 8 I CA -0.989 60.334 61.300 0.039 0.000 1.064 8 I CB 1.771 39.801 38.000 0.049 0.000 1.249 8 I HN 0.571 nan 8.210 nan 0.000 0.433 9 K N 5.049 125.492 120.400 0.072 0.000 2.656 9 K HA 0.461 4.781 4.320 0.000 0.000 0.241 9 K C -1.489 175.209 176.600 0.163 0.000 0.967 9 K CA -0.828 55.532 56.287 0.121 0.000 0.946 9 K CB 1.545 34.064 32.500 0.032 0.000 1.164 9 K HN 0.161 nan 8.250 nan 0.000 0.459 10 L N 3.231 124.605 121.223 0.252 0.000 2.433 10 L HA 0.155 4.495 4.340 0.000 0.000 0.275 10 L C 0.319 177.431 176.870 0.404 0.000 1.128 10 L CA -0.306 54.709 54.840 0.291 0.000 0.875 10 L CB 0.210 42.446 42.059 0.294 0.000 1.171 10 L HN 0.424 nan 8.230 nan 0.000 0.463 11 V N 2.428 122.481 119.914 0.231 0.000 2.649 11 V HA 0.180 4.300 4.120 0.000 0.000 0.292 11 V C 0.989 176.996 176.094 -0.145 0.000 1.055 11 V CA -0.481 61.892 62.300 0.122 0.000 1.023 11 V CB 1.541 33.380 31.823 0.027 0.000 0.992 11 V HN 0.887 nan 8.190 nan 0.000 0.480 12 S N 2.450 117.927 115.700 -0.373 0.000 2.516 12 S HA 0.054 4.524 4.470 0.000 0.000 0.282 12 S C 1.404 175.733 174.600 -0.452 0.000 1.286 12 S CA 0.014 57.663 58.200 -0.918 0.000 1.066 12 S CB 0.637 63.502 63.200 -0.557 0.000 0.884 12 S HN 1.073 nan 8.310 nan 0.000 0.491 13 S N 3.922 119.358 115.700 -0.440 0.000 2.561 13 S HA 0.282 4.752 4.470 0.000 0.000 0.225 13 S C 0.747 175.248 174.600 -0.165 0.000 0.977 13 S CA 0.083 58.153 58.200 -0.218 0.000 0.926 13 S CB -0.146 62.960 63.200 -0.156 0.000 0.769 13 S HN 0.798 nan 8.310 nan 0.000 0.533 14 A N 0.862 123.564 122.820 -0.196 0.000 2.298 14 A HA 0.773 5.093 4.320 0.000 0.000 0.302 14 A C 1.490 179.016 177.584 -0.097 0.000 1.177 14 A CA -0.276 51.687 52.037 -0.125 0.000 0.912 14 A CB -0.348 18.580 19.000 -0.120 0.000 1.331 14 A HN 0.337 nan 8.150 nan 0.000 0.504 15 G N -0.671 108.091 108.800 -0.063 0.000 2.559 15 G HA2 0.127 4.087 3.960 0.000 0.000 0.216 15 G HA3 0.127 4.087 3.960 0.000 0.000 0.216 15 G C 0.810 175.697 174.900 -0.021 0.000 1.126 15 G CA 1.218 46.295 45.100 -0.038 0.000 0.778 15 G HN 1.167 nan 8.290 nan 0.000 0.543 16 T N -1.558 112.980 114.554 -0.026 0.000 2.888 16 T HA 0.406 4.756 4.350 0.000 0.000 0.301 16 T C 1.634 176.375 174.700 0.069 0.000 1.001 16 T CA 0.144 62.257 62.100 0.021 0.000 1.147 16 T CB 1.790 70.677 68.868 0.030 0.000 0.931 16 T HN 0.027 nan 8.240 nan 0.000 0.541 17 G N 1.170 110.032 108.800 0.104 0.000 2.422 17 G HA2 -0.136 3.824 3.960 0.000 0.000 0.218 17 G HA3 -0.136 3.824 3.960 0.000 0.000 0.218 17 G C 0.761 175.827 174.900 0.276 0.000 1.140 17 G CA 0.179 45.374 45.100 0.159 0.000 0.775 17 G HN 1.049 nan 8.290 nan 0.000 0.545 18 H N 0.308 119.457 119.070 0.131 0.000 3.073 18 H HA 0.166 4.722 4.556 0.000 0.000 0.340 18 H C -0.037 175.451 175.328 0.267 0.000 1.054 18 H CA 0.704 56.789 56.048 0.062 0.000 1.372 18 H CB 0.130 29.899 29.762 0.012 0.000 1.314 18 H HN 0.165 nan 8.280 nan 0.000 0.603 19 F N 2.645 122.265 119.950 -0.551 0.000 2.922 19 F HA 0.519 5.046 4.527 0.000 0.000 0.345 19 F C -1.648 173.978 175.800 -0.289 0.000 1.209 19 F CA -1.185 56.696 58.000 -0.199 0.000 1.018 19 F CB 0.540 39.520 39.000 -0.033 0.000 1.472 19 F HN 0.356 nan 8.300 nan 0.000 0.521 20 Y N -0.962 119.376 120.300 0.064 0.000 2.698 20 Y HA 0.682 5.232 4.550 0.000 0.000 0.332 20 Y C -0.632 175.342 175.900 0.123 0.000 1.119 20 Y CA -1.342 56.722 58.100 -0.060 0.000 1.109 20 Y CB 2.161 40.526 38.460 -0.159 0.000 1.308 20 Y HN 0.829 nan 8.280 nan 0.000 0.499 21 T N 0.929 115.474 114.554 -0.016 0.000 3.172 21 T HA 0.591 4.941 4.350 0.000 0.000 0.320 21 T C -1.212 173.460 174.700 -0.048 0.000 1.085 21 T CA -0.125 61.983 62.100 0.014 0.000 1.052 21 T CB 1.003 69.879 68.868 0.014 0.000 1.107 21 T HN 0.805 nan 8.240 nan 0.000 0.458 22 T N 1.662 116.226 114.554 0.016 0.000 2.653 22 T HA 0.706 5.056 4.350 0.000 0.000 0.306 22 T C -0.971 173.743 174.700 0.023 0.000 1.426 22 T CA -0.001 62.108 62.100 0.014 0.000 1.008 22 T CB 1.317 70.218 68.868 0.056 0.000 1.692 22 T HN 0.967 nan 8.240 nan 0.000 0.483 23 T N 0.479 115.047 114.554 0.023 0.000 2.902 23 T HA 0.780 5.130 4.350 0.000 0.000 0.283 23 T C -0.748 173.968 174.700 0.026 0.000 1.009 23 T CA -0.625 61.487 62.100 0.020 0.000 1.051 23 T CB 1.221 70.097 68.868 0.014 0.000 0.999 23 T HN 0.771 nan 8.240 nan 0.000 0.474 24 K N 2.501 122.914 120.400 0.022 0.000 2.560 24 K HA 0.110 4.430 4.320 0.000 0.000 0.276 24 K C -1.664 174.946 176.600 0.016 0.000 1.025 24 K CA -0.559 55.741 56.287 0.022 0.000 0.974 24 K CB 1.104 33.620 32.500 0.028 0.000 1.347 24 K HN 0.795 nan 8.250 nan 0.000 0.447 25 N N 3.562 122.270 118.700 0.014 0.000 2.529 25 N HA 0.045 4.785 4.740 0.000 0.000 0.278 25 N C 0.466 175.982 175.510 0.011 0.000 1.146 25 N CA 0.101 53.157 53.050 0.011 0.000 0.980 25 N CB 1.758 40.251 38.487 0.009 0.000 1.124 25 N HN 0.659 nan 8.380 nan 0.000 0.458 26 K N 3.650 124.055 120.400 0.009 0.000 1.973 26 K HA -0.025 4.295 4.320 0.000 0.000 0.210 26 K C 1.781 178.385 176.600 0.008 0.000 1.045 26 K CA 1.618 57.910 56.287 0.008 0.000 0.937 26 K CB -0.137 32.366 32.500 0.006 0.000 0.721 26 K HN 0.558 nan 8.250 nan 0.000 0.438 27 R N -0.022 120.482 120.500 0.006 0.000 2.105 27 R HA -0.107 4.233 4.340 0.000 0.000 0.239 27 R C 2.347 178.651 176.300 0.007 0.000 1.135 27 R CA 1.941 58.044 56.100 0.006 0.000 0.967 27 R CB -0.852 29.451 30.300 0.005 0.000 0.861 27 R HN 0.589 nan 8.270 nan 0.000 0.442 28 T N -0.844 113.714 114.554 0.007 0.000 2.684 28 T HA -0.098 4.252 4.350 0.000 0.000 0.267 28 T C 0.689 175.395 174.700 0.009 0.000 1.036 28 T CA 1.041 63.146 62.100 0.008 0.000 1.148 28 T CB 0.113 68.986 68.868 0.009 0.000 0.863 28 T HN -0.037 nan 8.240 nan 0.000 0.436 29 K N 1.405 121.812 120.400 0.011 0.000 2.687 29 K HA 0.317 4.637 4.320 0.000 0.000 0.249 29 K C -2.740 173.868 176.600 0.012 0.000 0.994 29 K CA -1.724 54.571 56.287 0.012 0.000 0.913 29 K CB 2.538 35.047 32.500 0.014 0.000 1.202 29 K HN 0.003 nan 8.250 nan 0.000 0.460 30 P HA -0.138 nan 4.420 nan 0.000 0.217 30 P C 0.112 177.419 177.300 0.011 0.000 1.154 30 P CA 0.927 64.033 63.100 0.010 0.000 0.841 30 P CB 0.243 31.947 31.700 0.008 0.000 0.788 31 E N 1.904 122.112 120.200 0.012 0.000 2.413 31 E HA -0.012 4.338 4.350 0.000 0.000 0.263 31 E C -0.361 176.250 176.600 0.018 0.000 1.015 31 E CA 0.176 56.583 56.400 0.013 0.000 0.916 31 E CB 0.482 30.189 29.700 0.012 0.000 0.947 31 E HN 0.171 nan 8.360 nan 0.000 0.440 32 K N 1.508 121.919 120.400 0.018 0.000 2.336 32 K HA 0.136 4.456 4.320 0.000 0.000 0.262 32 K C -0.305 176.313 176.600 0.030 0.000 0.992 32 K CA -0.506 55.796 56.287 0.024 0.000 0.927 32 K CB 0.289 32.802 32.500 0.022 0.000 0.956 32 K HN 0.282 nan 8.250 nan 0.000 0.495 33 L N 2.956 124.203 121.223 0.041 0.000 2.276 33 L HA 0.251 4.591 4.340 0.000 0.000 0.286 33 L C -0.522 176.382 176.870 0.057 0.000 1.024 33 L CA 0.009 54.877 54.840 0.048 0.000 0.826 33 L CB 0.866 42.959 42.059 0.056 0.000 1.211 33 L HN 0.539 nan 8.230 nan 0.000 0.422 34 E N 3.959 124.188 120.200 0.048 0.000 2.214 34 E HA 0.738 5.088 4.350 0.000 0.000 0.274 34 E C -0.024 176.609 176.600 0.054 0.000 0.977 34 E CA -0.347 56.086 56.400 0.054 0.000 0.827 34 E CB 1.638 31.361 29.700 0.039 0.000 1.130 34 E HN 0.504 nan 8.360 nan 0.000 0.394 35 L N -0.944 120.318 121.223 0.064 0.000 3.722 35 L HA 0.382 4.722 4.340 0.000 0.000 0.383 35 L C -0.965 175.943 176.870 0.065 0.000 1.308 35 L CA -0.954 53.920 54.840 0.056 0.000 1.117 35 L CB -0.273 41.819 42.059 0.054 0.000 1.361 35 L HN 0.342 nan 8.230 nan 0.000 0.591 36 K N 1.935 122.388 120.400 0.087 0.000 6.244 36 K HA -0.088 4.232 4.320 0.000 0.000 0.672 36 K C -0.934 175.752 176.600 0.144 0.000 1.917 36 K CA 0.887 57.249 56.287 0.125 0.000 1.561 36 K CB -0.197 32.360 32.500 0.094 0.000 1.816 36 K HN 0.298 nan 8.250 nan 0.000 0.310 37 K N 3.297 123.786 120.400 0.148 0.000 2.507 37 K HA 0.290 4.610 4.320 0.000 0.000 0.252 37 K C -0.221 176.373 176.600 -0.010 0.000 0.943 37 K CA -0.855 55.394 56.287 -0.063 0.000 0.808 37 K CB 1.003 33.070 32.500 -0.721 0.000 1.142 37 K HN 0.317 nan 8.250 nan 0.000 0.426 38 F N 3.296 123.131 119.950 -0.191 0.000 2.682 38 F HA -0.076 4.451 4.527 -0.000 0.000 0.328 38 F C 0.604 176.314 175.800 -0.149 0.000 1.207 38 F CA 1.120 58.888 58.000 -0.387 0.000 1.379 38 F CB 0.559 39.197 39.000 -0.604 0.000 1.100 38 F HN 0.639 nan 8.300 nan 0.000 0.621 39 D N 2.428 122.258 120.400 -0.952 0.000 2.654 39 D HA 0.226 4.866 4.640 0.000 0.000 0.231 39 D C -2.856 173.006 176.300 -0.730 0.000 1.239 39 D CA -1.670 52.038 54.000 -0.487 0.000 0.790 39 D CB 1.472 42.268 40.800 -0.008 0.000 1.480 39 D HN 0.123 nan 8.370 nan 0.000 0.442 40 P HA 0.065 nan 4.420 nan 0.000 0.231 40 P C 1.193 178.394 177.300 -0.164 0.000 1.168 40 P CA 0.307 63.306 63.100 -0.169 0.000 0.779 40 P CB 0.455 32.060 31.700 -0.159 0.000 0.844 41 V N -1.591 118.212 119.914 -0.185 0.000 3.650 41 V HA 0.038 4.158 4.120 0.000 0.000 0.271 41 V C 1.685 177.711 176.094 -0.114 0.000 1.281 41 V CA 0.854 63.090 62.300 -0.107 0.000 1.120 41 V CB 0.037 31.826 31.823 -0.055 0.000 0.856 41 V HN -0.065 nan 8.190 nan 0.000 0.443 42 V N -0.914 118.886 119.914 -0.190 0.000 3.548 42 V HA 0.246 4.366 4.120 0.000 0.000 0.279 42 V C 1.438 177.416 176.094 -0.192 0.000 1.446 42 V CA 0.206 62.405 62.300 -0.169 0.000 1.023 42 V CB 0.019 31.741 31.823 -0.168 0.000 0.820 42 V HN 0.509 nan 8.190 nan 0.000 0.438 43 R N -0.398 119.925 120.500 -0.295 0.000 4.023 43 R HA -0.206 4.134 4.340 0.000 0.000 0.368 43 R C 0.630 176.894 176.300 -0.059 0.000 1.187 43 R CA 1.250 57.277 56.100 -0.123 0.000 1.089 43 R CB -0.911 29.411 30.300 0.036 0.000 1.574 43 R HN 0.421 nan 8.270 nan 0.000 0.564 44 Q N -0.303 119.328 119.800 -0.283 0.000 2.433 44 Q HA 0.258 4.598 4.340 0.000 0.000 0.279 44 Q C -1.121 174.785 176.000 -0.158 0.000 1.105 44 Q CA -0.766 55.002 55.803 -0.058 0.000 0.815 44 Q CB 1.472 30.205 28.738 -0.008 0.000 1.403 44 Q HN 0.262 nan 8.270 nan 0.000 0.435 45 H N 0.258 119.388 119.070 0.099 0.000 3.205 45 H HA 0.225 4.781 4.556 0.000 0.000 0.262 45 H C 0.219 175.572 175.328 0.043 0.000 1.333 45 H CA 0.173 56.292 56.048 0.118 0.000 1.499 45 H CB 0.285 30.145 29.762 0.165 0.000 1.609 45 H HN 0.120 nan 8.280 nan 0.000 0.498 46 V N 3.637 123.595 119.914 0.074 0.000 3.336 46 V HA 0.115 4.235 4.120 0.000 0.000 0.304 46 V C 0.254 176.407 176.094 0.098 0.000 1.073 46 V CA -0.607 61.718 62.300 0.041 0.000 1.074 46 V CB 0.806 32.591 31.823 -0.062 0.000 1.161 46 V HN 0.557 nan 8.190 nan 0.000 0.460 47 I N 3.948 124.535 120.570 0.029 0.000 2.257 47 I HA 0.273 4.443 4.170 0.000 0.000 0.290 47 I C -0.519 175.611 176.117 0.022 0.000 1.137 47 I CA 0.073 61.401 61.300 0.048 0.000 1.255 47 I CB -0.426 37.586 38.000 0.020 0.000 1.485 47 I HN 0.405 nan 8.210 nan 0.000 0.534 48 Y N 5.696 125.971 120.300 -0.042 0.000 2.610 48 Y HA 0.129 4.679 4.550 -0.000 0.000 0.332 48 Y C 1.045 176.930 175.900 -0.026 0.000 1.201 48 Y CA 0.548 58.614 58.100 -0.057 0.000 1.465 48 Y CB 0.486 38.863 38.460 -0.138 0.000 1.283 48 Y HN 0.522 nan 8.280 nan 0.000 0.563 49 K N 1.270 121.721 120.400 0.085 0.000 2.213 49 K HA 0.571 4.891 4.320 0.000 0.000 0.254 49 K C -1.061 175.582 176.600 0.073 0.000 1.062 49 K CA -1.144 55.183 56.287 0.067 0.000 0.884 49 K CB 1.681 34.193 32.500 0.020 0.000 1.437 49 K HN 0.460 nan 8.250 nan 0.000 0.464 50 E N -0.946 119.284 120.200 0.050 0.000 7.597 50 E HA -0.195 4.155 4.350 0.000 0.000 0.453 50 E C -1.796 174.840 176.600 0.060 0.000 0.390 50 E CA 0.952 57.378 56.400 0.043 0.000 0.710 50 E CB -0.697 29.021 29.700 0.030 0.000 0.966 50 E HN 0.971 nan 8.360 nan 0.000 0.263 51 A N 4.996 127.843 122.820 0.044 0.000 3.426 51 A HA 0.466 4.786 4.320 0.000 0.000 0.222 51 A C -0.012 177.589 177.584 0.029 0.000 1.090 51 A CA 0.611 52.675 52.037 0.046 0.000 1.026 51 A CB 0.350 19.383 19.000 0.054 0.000 1.342 51 A HN 0.601 nan 8.150 nan 0.000 0.695 52 K N 0.000 120.411 120.400 0.019 0.000 0.000 52 K HA 0.000 4.320 4.320 0.000 0.000 0.000 52 K CA 0.000 56.293 56.287 0.010 0.000 0.000 52 K CB 0.000 32.506 32.500 0.010 0.000 0.000 52 K HN 0.000 nan 8.250 nan 0.000 0.000