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 2eqg_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSLM DVKCETPNCP FFMSVNTQPL CHECSERRQK NQNSGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.903 174.900 0.006 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 S N -0.407 115.296 115.700 0.006 0.000 3.749 2 S HA -0.165 4.309 4.470 0.006 0.000 0.348 2 S C -0.920 173.686 174.600 0.009 0.000 1.045 2 S CA 0.591 58.795 58.200 0.007 0.000 1.051 2 S CB 0.076 63.280 63.200 0.006 0.000 0.898 2 S HN 0.040 8.353 8.310 0.005 0.000 0.472 3 S N 0.067 115.773 115.700 0.009 0.000 2.548 3 S HA 0.307 4.786 4.470 0.016 0.000 0.286 3 S C -1.098 173.509 174.600 0.012 0.000 1.098 3 S CA 0.173 58.380 58.200 0.013 0.000 0.930 3 S CB 1.004 64.211 63.200 0.013 0.000 1.070 3 S HN -0.380 7.934 8.310 0.007 0.000 0.480 4 G N 3.294 112.103 108.800 0.016 0.000 2.885 4 G HA2 -0.175 3.793 3.960 0.013 0.000 0.685 4 G HA3 -0.175 3.790 3.960 0.007 0.000 0.685 4 G C -2.197 172.709 174.900 0.011 0.000 1.216 4 G CA -0.346 44.761 45.100 0.012 0.000 0.790 4 G HN 0.022 8.325 8.290 0.022 0.000 0.631 5 S N 3.310 119.013 115.700 0.006 0.000 2.661 5 S HA 0.338 4.808 4.470 0.001 0.000 0.285 5 S C 0.517 175.106 174.600 -0.019 0.000 1.138 5 S CA -1.673 56.525 58.200 -0.003 0.000 0.855 5 S CB 2.731 65.931 63.200 0.001 0.000 1.136 5 S HN 0.134 8.446 8.310 0.004 0.000 0.484 6 S N 0.003 115.687 115.700 -0.026 0.000 2.393 6 S HA -0.226 4.231 4.470 -0.021 0.000 0.234 6 S C 0.694 175.272 174.600 -0.037 0.000 1.064 6 S CA 1.944 60.126 58.200 -0.031 0.000 1.088 6 S CB -0.024 63.154 63.200 -0.036 0.000 0.939 6 S HN 0.209 8.505 8.310 -0.023 0.000 0.448 7 G N 0.891 109.656 108.800 -0.057 0.000 2.425 7 G HA2 0.068 4.004 3.960 -0.041 0.000 0.302 7 G HA3 0.068 3.980 3.960 -0.080 0.000 0.302 7 G C -2.136 172.743 174.900 -0.035 0.000 1.159 7 G CA -0.754 44.313 45.100 -0.055 0.000 0.865 7 G HN -0.596 7.647 8.290 -0.076 0.001 0.515 8 S N 0.218 115.905 115.700 -0.021 0.000 2.605 8 S HA 0.054 4.520 4.470 -0.006 0.000 0.308 8 S C 0.027 174.625 174.600 -0.004 0.000 1.113 8 S CA -1.504 56.689 58.200 -0.011 0.000 1.049 8 S CB 1.776 64.968 63.200 -0.015 0.000 1.001 8 S HN -0.092 8.263 8.310 -0.021 -0.058 0.480 9 L N 7.345 128.574 121.223 0.010 0.000 2.700 9 L HA -0.149 4.228 4.340 0.062 0.000 0.272 9 L C 0.289 177.133 176.870 -0.044 0.000 1.176 9 L CA 0.758 55.612 54.840 0.023 0.000 0.961 9 L CB -0.912 41.176 42.059 0.049 0.000 1.249 9 L HN 0.519 8.759 8.230 0.016 0.000 0.487 10 M N 4.444 124.030 119.600 -0.023 0.000 2.219 10 M HA 0.057 4.491 4.480 -0.077 0.000 0.280 10 M C -0.187 176.017 176.300 -0.159 0.000 1.189 10 M CA -1.412 53.852 55.300 -0.061 0.000 1.010 10 M CB 0.917 33.514 32.600 -0.005 0.000 1.422 10 M HN -0.411 7.898 8.290 0.033 0.000 0.504 11 D N -2.572 117.746 120.400 -0.138 0.000 2.338 11 D HA -0.071 4.299 4.640 -0.451 0.000 0.239 11 D C -0.427 175.894 176.300 0.035 0.000 1.095 11 D CA 0.218 54.108 54.000 -0.183 0.000 0.888 11 D CB -0.975 39.764 40.800 -0.102 0.000 0.899 11 D HN 0.123 8.444 8.370 -0.082 0.000 0.525 12 V N 0.417 120.413 119.914 0.136 0.000 2.439 12 V HA 0.086 4.327 4.120 0.202 0.000 0.282 12 V C -0.315 176.037 176.094 0.430 0.000 1.039 12 V CA -0.531 61.907 62.300 0.230 0.000 0.913 12 V CB 1.111 33.010 31.823 0.126 0.000 0.983 12 V HN -0.309 7.804 8.190 0.074 0.121 0.460 13 K N 5.491 126.073 120.400 0.304 0.000 2.258 13 K HA -0.165 4.120 4.320 -0.058 0.000 0.264 13 K C -0.713 175.920 176.600 0.054 0.000 1.007 13 K CA 0.087 56.416 56.287 0.070 0.000 0.941 13 K CB 0.155 32.605 32.500 -0.083 0.000 0.966 13 K HN 0.182 8.566 8.250 0.223 0.000 0.480 14 C N 5.001 124.303 119.300 0.003 0.000 2.597 14 C HA -0.292 4.215 4.460 0.078 0.000 0.412 14 C C 1.220 176.225 174.990 0.025 0.000 1.348 14 C CA 1.661 60.705 59.018 0.044 0.000 1.769 14 C CB -0.011 27.763 27.740 0.056 0.000 2.641 14 C HN 0.179 8.255 8.230 -0.098 0.095 0.612 15 E N 6.308 126.529 120.200 0.035 0.000 2.082 15 E HA -0.388 3.977 4.350 0.024 0.000 0.215 15 E C 0.319 176.927 176.600 0.013 0.000 1.048 15 E CA 2.543 58.957 56.400 0.024 0.000 0.869 15 E CB -0.183 29.532 29.700 0.024 0.000 0.773 15 E HN 0.002 8.388 8.360 0.045 0.000 0.466 16 T N 0.747 115.310 114.554 0.014 0.000 2.822 16 T HA -0.054 4.300 4.350 0.006 0.000 0.288 16 T C -0.634 174.062 174.700 -0.007 0.000 0.991 16 T CA 0.107 62.212 62.100 0.007 0.000 1.176 16 T CB -0.205 68.672 68.868 0.015 0.000 0.951 16 T HN -0.334 7.920 8.240 0.022 0.000 0.526 17 P HA -0.018 4.385 4.420 -0.028 0.000 0.239 17 P C -1.160 176.121 177.300 -0.032 0.000 1.184 17 P CA 1.135 64.222 63.100 -0.022 0.000 0.760 17 P CB 0.340 32.032 31.700 -0.014 0.000 0.884 18 N N -3.735 114.950 118.700 -0.025 0.000 2.294 18 N HA 0.069 4.786 4.740 -0.038 0.000 0.186 18 N C -0.203 175.285 175.510 -0.036 0.000 1.107 18 N CA 0.148 53.181 53.050 -0.029 0.000 0.884 18 N CB 0.605 39.084 38.487 -0.013 0.000 1.030 18 N HN -0.346 7.926 8.380 -0.014 0.099 0.482 19 C N 3.389 122.675 119.300 -0.024 0.000 2.442 19 C HA 0.335 4.807 4.460 0.020 0.000 0.362 19 C C -1.232 173.692 174.990 -0.109 0.000 1.242 19 C CA -3.111 55.905 59.018 -0.003 0.000 1.741 19 C CB -0.202 27.578 27.740 0.067 0.000 2.378 19 C HN -0.509 7.592 8.230 -0.017 0.119 0.549 20 P HA -0.053 4.156 4.420 -0.352 0.000 0.234 20 P C -1.278 175.672 177.300 -0.583 0.000 1.167 20 P CA 0.161 63.011 63.100 -0.416 0.000 0.763 20 P CB 0.079 31.497 31.700 -0.470 0.000 0.835 21 F N -1.314 118.498 119.950 -0.230 0.000 2.382 21 F HA -0.031 4.375 4.527 -0.202 0.000 0.331 21 F C 0.004 175.639 175.800 -0.275 0.000 1.121 21 F CA 0.110 57.992 58.000 -0.197 0.000 1.183 21 F CB 0.925 39.905 39.000 -0.034 0.000 1.207 21 F HN -0.933 7.241 8.300 -0.088 0.074 0.555 22 F N -0.752 119.337 119.950 0.232 0.000 2.370 22 F HA 0.041 4.766 4.527 0.098 -0.140 0.324 22 F C -0.180 175.688 175.800 0.114 0.000 1.116 22 F CA -0.283 57.794 58.000 0.128 0.000 1.123 22 F CB 1.791 40.847 39.000 0.093 0.000 1.238 22 F HN -0.048 8.540 8.300 0.480 0.000 0.536 23 M N -1.708 118.052 119.600 0.267 0.000 2.144 23 M HA 0.406 4.966 4.480 0.134 0.000 0.356 23 M C -0.326 176.046 176.300 0.119 0.000 1.217 23 M CA -0.220 55.171 55.300 0.152 0.000 1.087 23 M CB 0.745 33.407 32.600 0.104 0.000 1.609 23 M HN -0.040 8.429 8.290 0.299 0.000 0.467 24 S N 2.756 118.498 115.700 0.071 0.000 2.626 24 S HA 0.104 4.725 4.470 0.041 -0.127 0.257 24 S C 1.160 175.763 174.600 0.006 0.000 1.288 24 S CA -1.124 57.092 58.200 0.026 0.000 0.980 24 S CB 1.385 64.568 63.200 -0.029 0.000 0.975 24 S HN 0.423 8.770 8.310 0.062 0.000 0.577 25 V N 1.369 121.277 119.914 -0.010 0.000 3.041 25 V HA -0.186 3.934 4.120 -0.001 0.000 0.260 25 V C 0.212 176.292 176.094 -0.023 0.000 1.105 25 V CA 2.717 65.010 62.300 -0.011 0.000 1.125 25 V CB -0.434 31.381 31.823 -0.014 0.000 0.730 25 V HN 0.504 8.785 8.190 -0.015 -0.100 0.479 26 N N -3.826 114.847 118.700 -0.044 0.000 2.205 26 N HA 0.025 4.742 4.740 -0.038 0.000 0.201 26 N C 0.163 175.635 175.510 -0.064 0.000 1.128 26 N CA 1.022 54.039 53.050 -0.055 0.000 0.867 26 N CB 0.095 38.537 38.487 -0.075 0.000 0.996 26 N HN -0.112 8.195 8.380 -0.055 0.039 0.503 27 T N -7.185 107.334 114.554 -0.058 0.000 2.969 27 T HA 0.104 4.424 4.350 -0.050 0.000 0.250 27 T C -0.705 173.992 174.700 -0.006 0.000 1.021 27 T CA -0.069 62.004 62.100 -0.044 0.000 1.003 27 T CB 1.372 70.207 68.868 -0.056 0.000 1.040 27 T HN -0.583 7.452 8.240 -0.047 0.177 0.492 28 Q N 2.702 122.505 119.800 0.004 0.000 2.414 28 Q HA -0.160 4.367 4.340 0.030 -0.169 0.288 28 Q C -0.835 175.172 176.000 0.012 0.000 1.086 28 Q CA -0.035 55.779 55.803 0.018 0.000 0.943 28 Q CB -0.331 28.419 28.738 0.021 0.000 1.282 28 Q HN -0.593 7.676 8.270 -0.002 0.000 0.438 29 P HA -0.033 4.405 4.420 0.030 0.000 0.226 29 P C -0.959 176.361 177.300 0.034 0.000 1.153 29 P CA 0.631 63.746 63.100 0.026 0.000 0.777 29 P CB 0.863 32.576 31.700 0.022 0.000 0.794 30 L N -2.950 118.291 121.223 0.029 0.000 2.479 30 L HA 0.159 4.524 4.340 0.041 0.000 0.249 30 L C 0.430 177.328 176.870 0.046 0.000 1.178 30 L CA -0.739 54.123 54.840 0.036 0.000 0.811 30 L CB 1.055 43.131 42.059 0.028 0.000 1.187 30 L HN -0.667 7.525 8.230 0.021 0.050 0.480 31 C N -3.875 115.462 119.300 0.062 0.000 2.380 31 C HA 0.571 5.079 4.460 0.080 0.000 0.393 31 C C 1.323 176.361 174.990 0.079 0.000 1.284 31 C CA -2.374 56.692 59.018 0.081 0.000 2.033 31 C CB 2.013 29.824 27.740 0.119 0.000 2.165 31 C HN 0.216 8.482 8.230 0.060 0.000 0.540 32 H N 2.410 121.461 119.070 -0.033 0.000 2.387 32 H HA -0.424 4.108 4.556 -0.040 0.000 0.299 32 H C 1.616 176.885 175.328 -0.097 0.000 1.099 32 H CA 3.956 59.965 56.048 -0.065 0.000 1.315 32 H CB 0.126 29.838 29.762 -0.083 0.000 1.380 32 H HN 0.559 8.928 8.280 0.149 0.000 0.513 33 E N -0.617 119.567 120.200 -0.027 0.000 2.001 33 E HA -0.339 3.918 4.350 -0.155 0.000 0.195 33 E C 1.881 178.468 176.600 -0.020 0.000 1.002 33 E CA 3.210 59.542 56.400 -0.112 0.000 0.819 33 E CB -0.035 29.532 29.700 -0.222 0.000 0.769 33 E HN -0.422 7.892 8.360 -0.060 0.010 0.454 34 C N -0.377 118.930 119.300 0.010 0.000 2.413 34 C HA -0.316 4.155 4.460 0.018 0.000 0.277 34 C C 2.120 177.126 174.990 0.026 0.000 1.228 34 C CA 3.687 62.719 59.018 0.023 0.000 1.731 34 C CB -2.093 25.668 27.740 0.034 0.000 2.042 34 C HN -0.504 7.736 8.230 0.017 0.000 0.468 35 S N 1.046 116.767 115.700 0.036 0.000 2.414 35 S HA -0.516 3.967 4.470 0.022 0.000 0.238 35 S C 1.924 176.546 174.600 0.035 0.000 1.055 35 S CA 4.110 62.330 58.200 0.033 0.000 1.174 35 S CB -0.162 63.057 63.200 0.033 0.000 1.087 35 S HN 0.425 8.659 8.310 0.042 0.101 0.428 36 E N 0.152 120.387 120.200 0.057 0.000 2.085 36 E HA -0.355 4.019 4.350 0.041 0.000 0.194 36 E C 2.333 178.944 176.600 0.018 0.000 0.994 36 E CA 2.639 59.065 56.400 0.043 0.000 0.801 36 E CB -0.706 29.024 29.700 0.051 0.000 0.743 36 E HN -0.629 7.786 8.360 0.092 0.000 0.453 37 R N -0.695 119.811 120.500 0.010 0.000 2.117 37 R HA -0.400 3.939 4.340 -0.001 0.000 0.243 37 R C 2.523 178.827 176.300 0.007 0.000 1.143 37 R CA 3.187 59.290 56.100 0.004 0.000 0.968 37 R CB -0.150 30.152 30.300 0.003 0.000 0.863 37 R HN -0.212 8.002 8.270 0.012 0.063 0.444 38 R N -1.679 118.827 120.500 0.011 0.000 2.073 38 R HA -0.284 4.061 4.340 0.008 0.000 0.229 38 R C 2.675 178.980 176.300 0.008 0.000 1.120 38 R CA 2.975 59.081 56.100 0.010 0.000 0.967 38 R CB -0.275 30.032 30.300 0.011 0.000 0.862 38 R HN 0.222 8.394 8.270 0.014 0.106 0.436 39 Q N -0.446 119.360 119.800 0.010 0.000 2.118 39 Q HA -0.370 3.974 4.340 0.007 0.000 0.211 39 Q C 2.022 178.026 176.000 0.006 0.000 0.998 39 Q CA 3.000 58.808 55.803 0.008 0.000 0.872 39 Q CB -0.525 28.220 28.738 0.011 0.000 0.925 39 Q HN -0.407 7.798 8.270 0.013 0.072 0.414 40 K N -2.143 118.261 120.400 0.005 0.000 2.077 40 K HA -0.337 3.985 4.320 0.003 0.000 0.213 40 K C 1.508 178.109 176.600 0.003 0.000 1.051 40 K CA 2.688 58.977 56.287 0.003 0.000 0.929 40 K CB -0.382 32.119 32.500 0.002 0.000 0.715 40 K HN -0.691 7.560 8.250 0.006 0.002 0.451 41 N N -3.088 115.614 118.700 0.004 0.000 2.049 41 N HA -0.302 4.440 4.740 0.003 0.000 0.198 41 N C 0.774 176.285 175.510 0.003 0.000 1.030 41 N CA 2.318 55.370 53.050 0.003 0.000 0.870 41 N CB 0.234 38.723 38.487 0.004 0.000 1.045 41 N HN -0.090 8.188 8.380 0.004 0.104 0.434 42 Q N -0.715 119.087 119.800 0.003 0.000 2.278 42 Q HA 0.029 4.371 4.340 0.002 0.000 0.257 42 Q C -1.448 174.553 176.000 0.002 0.000 0.928 42 Q CA -0.200 55.605 55.803 0.003 0.000 0.932 42 Q CB 0.918 29.658 28.738 0.003 0.000 1.221 42 Q HN -0.467 7.805 8.270 0.004 0.000 0.434 43 N N 2.307 121.008 118.700 0.002 0.000 2.235 43 N HA 0.169 4.910 4.740 0.002 0.000 0.293 43 N C -0.633 174.878 175.510 0.001 0.000 1.083 43 N CA -0.463 52.588 53.050 0.002 0.000 0.801 43 N CB 1.842 40.329 38.487 0.001 0.000 1.559 43 N HN 0.319 8.700 8.380 0.002 0.000 0.472 44 S N 0.321 116.022 115.700 0.001 0.000 2.582 44 S HA 0.097 4.568 4.470 0.001 0.000 0.234 44 S C 0.372 174.973 174.600 0.001 0.000 0.961 44 S CA -0.171 58.030 58.200 0.001 0.000 0.953 44 S CB 0.350 63.550 63.200 0.001 0.000 0.800 44 S HN 0.088 8.399 8.310 0.001 0.000 0.471 45 G N 3.566 112.367 108.800 0.001 0.000 2.645 45 G HA2 -0.283 3.677 3.960 0.000 0.000 0.239 45 G HA3 -0.283 3.678 3.960 0.000 0.000 0.239 45 G C -2.636 172.264 174.900 0.000 0.000 1.331 45 G CA -0.785 44.316 45.100 0.001 0.000 0.890 45 G HN -0.340 7.866 8.290 0.001 0.085 0.572 46 P HA 0.211 4.631 4.420 0.000 0.000 0.271 46 P C 0.013 177.313 177.300 0.000 0.000 1.220 46 P CA -0.361 62.739 63.100 0.000 0.000 0.768 46 P CB 0.563 32.263 31.700 0.000 0.000 0.848 47 S N 3.696 119.397 115.700 0.000 0.000 2.372 47 S HA -0.405 4.065 4.470 0.001 0.000 0.227 47 S C 1.252 175.852 174.600 0.000 0.000 1.044 47 S CA 1.956 60.157 58.200 0.000 0.000 1.050 47 S CB -0.110 63.090 63.200 0.001 0.000 0.901 47 S HN 0.090 8.400 8.310 0.000 0.000 0.447 48 S N 2.925 118.625 115.700 0.000 0.000 2.359 48 S HA -0.133 4.337 4.470 0.000 0.000 0.223 48 S C 1.089 175.689 174.600 0.000 0.000 1.039 48 S CA 1.211 59.411 58.200 0.000 0.000 1.042 48 S CB 0.047 63.247 63.200 0.000 0.000 0.915 48 S HN -0.059 8.250 8.310 0.000 0.001 0.439 49 G N 0.000 108.800 108.800 0.000 0.000 5.446 49 G HA2 0.000 nan 3.960 nan 0.000 0.244 49 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 49 G CA 0.000 45.100 45.100 0.000 0.000 0.502 49 G HN 0.000 8.290 8.290 0.000 0.000 0.925