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 1tgr_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPETLcGAEL VDALQFVcGD RGFYFNKPKA KGIVDEccFR ScDLRRLEMY DATA SEQUENCE cA 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 3.948 3.960 -0.020 0.000 0.244 1 G C 0.000 174.907 174.900 0.012 0.000 0.946 1 G CA 0.000 45.105 45.100 0.009 0.000 0.502 2 P HA 0.063 nan 4.420 nan 0.000 0.219 2 P C 0.949 178.265 177.300 0.027 0.000 1.146 2 P CA 1.123 64.234 63.100 0.018 0.000 0.808 2 P CB 0.335 32.043 31.700 0.013 0.000 0.779 3 E N -2.022 118.193 120.200 0.025 0.000 2.498 3 E HA 0.080 4.418 4.350 -0.020 0.000 0.203 3 E C 1.086 177.703 176.600 0.027 0.000 1.013 3 E CA 0.160 56.579 56.400 0.031 0.000 0.927 3 E CB -0.088 29.631 29.700 0.032 0.000 1.012 3 E HN 0.207 nan 8.360 nan 0.000 0.482 4 T N 1.776 116.344 114.554 0.023 0.000 2.746 4 T HA -0.097 4.241 4.350 -0.020 0.000 0.267 4 T C 1.952 176.664 174.700 0.019 0.000 1.039 4 T CA 0.832 62.944 62.100 0.021 0.000 1.142 4 T CB -0.056 68.822 68.868 0.016 0.000 0.866 4 T HN 0.153 nan 8.240 nan 0.000 0.444 5 L N 0.379 121.613 121.223 0.017 0.000 2.141 5 L HA -0.090 4.238 4.340 -0.020 0.000 0.209 5 L C 2.798 179.677 176.870 0.015 0.000 1.094 5 L CA 0.710 55.558 54.840 0.013 0.000 0.763 5 L CB -0.666 41.399 42.059 0.010 0.000 0.908 5 L HN 0.400 nan 8.230 nan 0.000 0.437 6 c N -0.038 118.575 118.600 0.022 0.000 2.440 6 c HA -0.075 4.483 4.570 -0.020 0.000 0.278 6 c C 2.908 177.014 174.090 0.027 0.000 1.295 6 c CA 0.839 57.182 56.329 0.023 0.000 1.738 6 c CB -1.430 41.099 42.510 0.032 0.000 1.987 6 c HN 0.692 nan 8.230 nan 0.000 0.492 7 G N 0.453 109.273 108.800 0.033 0.000 2.418 7 G HA2 -0.070 3.878 3.960 -0.020 0.000 0.217 7 G HA3 -0.070 3.878 3.960 -0.020 0.000 0.217 7 G C 1.881 176.805 174.900 0.041 0.000 1.158 7 G CA 1.072 46.200 45.100 0.047 0.000 0.771 7 G HN 0.606 nan 8.290 nan 0.000 0.545 8 A N 0.609 123.443 122.820 0.024 0.000 1.902 8 A HA -0.027 4.281 4.320 -0.020 0.000 0.217 8 A C 2.151 179.738 177.584 0.005 0.000 1.181 8 A CA 2.014 54.059 52.037 0.013 0.000 0.623 8 A CB -0.486 18.519 19.000 0.007 0.000 0.818 8 A HN 0.482 nan 8.150 nan 0.000 0.443 9 E N -0.557 119.644 120.200 0.002 0.000 2.085 9 E HA -0.222 4.117 4.350 -0.020 0.000 0.194 9 E C 1.925 178.520 176.600 -0.009 0.000 0.994 9 E CA 1.463 57.856 56.400 -0.010 0.000 0.801 9 E CB -0.208 29.485 29.700 -0.011 0.000 0.743 9 E HN 0.456 nan 8.360 nan 0.000 0.453 10 L N 0.475 121.702 121.223 0.007 0.000 2.017 10 L HA -0.153 4.175 4.340 -0.020 0.000 0.208 10 L C 2.276 179.134 176.870 -0.020 0.000 1.073 10 L CA 1.511 56.356 54.840 0.009 0.000 0.745 10 L CB -0.585 41.499 42.059 0.041 0.000 0.894 10 L HN 0.045 nan 8.230 nan 0.000 0.432 11 V N -0.079 119.833 119.914 -0.005 0.000 2.427 11 V HA -0.229 3.879 4.120 -0.020 0.000 0.248 11 V C 2.244 178.294 176.094 -0.073 0.000 1.051 11 V CA 1.784 64.048 62.300 -0.060 0.000 1.048 11 V CB -0.808 30.994 31.823 -0.036 0.000 0.666 11 V HN 0.449 nan 8.190 nan 0.000 0.456 12 D N 0.573 120.958 120.400 -0.025 0.000 2.144 12 D HA -0.106 4.522 4.640 -0.020 0.000 0.199 12 D C 2.218 178.528 176.300 0.018 0.000 0.984 12 D CA 1.606 55.608 54.000 0.004 0.000 0.834 12 D CB -0.256 40.542 40.800 -0.003 0.000 0.955 12 D HN 0.443 nan 8.370 nan 0.000 0.465 13 A N 0.554 123.366 122.820 -0.014 0.000 1.898 13 A HA -0.085 4.223 4.320 -0.020 0.000 0.216 13 A C 2.378 179.963 177.584 0.002 0.000 1.181 13 A CA 0.727 52.777 52.037 0.022 0.000 0.620 13 A CB -0.748 18.252 19.000 -0.001 0.000 0.819 13 A HN 0.179 nan 8.150 nan 0.000 0.442 14 L N -0.936 120.181 121.223 -0.176 0.000 2.012 14 L HA -0.274 4.054 4.340 -0.020 0.000 0.210 14 L C 2.892 179.570 176.870 -0.319 0.000 1.073 14 L CA 1.928 56.504 54.840 -0.440 0.000 0.748 14 L CB -0.423 40.952 42.059 -1.141 0.000 0.891 14 L HN 0.499 nan 8.230 nan 0.000 0.431 15 Q N -0.295 119.407 119.800 -0.163 0.000 2.084 15 Q HA -0.245 4.083 4.340 -0.020 0.000 0.202 15 Q C 2.017 178.100 176.000 0.139 0.000 0.978 15 Q CA 1.841 57.728 55.803 0.141 0.000 0.844 15 Q CB -0.422 28.426 28.738 0.183 0.000 0.898 15 Q HN 0.416 nan 8.270 nan 0.000 0.426 16 F N -0.668 119.283 119.950 0.002 0.000 2.102 16 F HA -0.153 4.362 4.527 -0.020 0.000 0.298 16 F C 1.852 177.665 175.800 0.021 0.000 1.105 16 F CA 1.471 59.478 58.000 0.012 0.000 1.239 16 F CB -0.360 38.639 39.000 -0.002 0.000 0.991 16 F HN -0.031 nan 8.300 nan 0.000 0.474 17 V N -0.823 119.156 119.914 0.110 0.000 2.358 17 V HA -0.324 3.784 4.120 -0.020 0.000 0.246 17 V C 2.415 178.502 176.094 -0.012 0.000 1.047 17 V CA 1.950 64.273 62.300 0.038 0.000 1.035 17 V CB -0.780 31.105 31.823 0.104 0.000 0.658 17 V HN 0.568 nan 8.190 nan 0.000 0.452 18 c N -0.668 117.963 118.600 0.051 0.000 2.533 18 c HA 0.441 4.999 4.570 -0.020 0.000 0.272 18 c C 2.030 176.161 174.090 0.068 0.000 1.371 18 c CA -0.031 56.361 56.329 0.106 0.000 1.758 18 c CB -1.071 41.593 42.510 0.256 0.000 1.972 18 c HN 0.811 nan 8.230 nan 0.000 0.522 19 G N 1.720 110.539 108.800 0.031 0.000 2.651 19 G HA2 -0.338 3.610 3.960 -0.020 0.000 0.315 19 G HA3 -0.338 3.610 3.960 -0.020 0.000 0.315 19 G C 0.373 175.294 174.900 0.036 0.000 1.258 19 G CA 0.921 46.018 45.100 -0.006 0.000 1.002 19 G HN 0.401 nan 8.290 nan 0.000 0.551 20 D N 0.971 121.378 120.400 0.010 0.000 2.363 20 D HA 0.043 4.671 4.640 -0.020 0.000 0.220 20 D C 2.521 178.833 176.300 0.020 0.000 0.994 20 D CA 0.489 54.496 54.000 0.012 0.000 0.890 20 D CB -0.060 40.739 40.800 -0.001 0.000 0.906 20 D HN 0.482 nan 8.370 nan 0.000 0.530 21 R N 0.501 121.024 120.500 0.038 0.000 2.148 21 R HA 0.133 4.461 4.340 -0.020 0.000 0.223 21 R C 1.315 177.646 176.300 0.053 0.000 1.088 21 R CA 0.700 56.829 56.100 0.048 0.000 0.985 21 R CB -0.038 30.302 30.300 0.066 0.000 0.880 21 R HN 0.109 nan 8.270 nan 0.000 0.451 22 G N 0.616 109.458 108.800 0.070 0.000 2.829 22 G HA2 -0.225 3.723 3.960 -0.020 0.000 0.628 22 G HA3 -0.225 3.723 3.960 -0.020 0.000 0.628 22 G C -0.465 174.524 174.900 0.149 0.000 1.412 22 G CA -0.231 44.871 45.100 0.003 0.000 0.864 22 G HN 0.319 nan 8.290 nan 0.000 0.544 23 F N -2.537 117.472 119.950 0.098 0.000 2.645 23 F HA 0.740 5.257 4.527 -0.016 0.000 0.310 23 F C -0.403 175.527 175.800 0.216 0.000 1.102 23 F CA -2.059 56.047 58.000 0.177 0.000 0.952 23 F CB 1.143 40.260 39.000 0.195 0.000 1.326 23 F HN 0.891 nan 8.300 nan 0.000 0.456 24 Y N 2.321 122.847 120.300 0.377 0.000 2.359 24 Y HA 0.563 5.101 4.550 -0.020 0.000 0.330 24 Y C -1.579 174.550 175.900 0.380 0.000 1.143 24 Y CA -0.667 57.604 58.100 0.285 0.000 1.318 24 Y CB 0.758 39.386 38.460 0.281 0.000 1.234 24 Y HN 0.683 nan 8.280 nan 0.000 0.522 25 F N 5.259 124.894 119.950 -0.524 0.000 2.599 25 F HA 0.461 4.975 4.527 -0.020 0.000 0.311 25 F C -1.575 173.863 175.800 -0.603 0.000 1.076 25 F CA -0.960 56.826 58.000 -0.356 0.000 0.937 25 F CB 1.903 40.873 39.000 -0.049 0.000 1.282 25 F HN 0.652 nan 8.300 nan 0.000 0.460 26 N N 3.093 121.299 118.700 -0.823 0.000 2.537 26 N HA 0.251 4.980 4.740 -0.020 0.000 0.281 26 N C -0.296 174.883 175.510 -0.553 0.000 1.097 26 N CA -0.520 52.245 53.050 -0.476 0.000 0.964 26 N CB 1.604 39.946 38.487 -0.242 0.000 1.588 26 N HN 0.568 nan 8.380 nan 0.000 0.511 27 K N 2.324 122.572 120.400 -0.253 0.000 2.009 27 K HA -0.068 4.240 4.320 -0.020 0.000 0.210 27 K C -1.084 175.427 176.600 -0.149 0.000 1.049 27 K CA 1.711 57.913 56.287 -0.142 0.000 0.929 27 K CB -0.623 31.895 32.500 0.030 0.000 0.714 27 K HN 0.473 nan 8.250 nan 0.000 0.440 28 P HA -0.178 nan 4.420 nan 0.000 0.216 28 P C 0.965 178.212 177.300 -0.088 0.000 1.150 28 P CA 1.321 64.381 63.100 -0.066 0.000 0.837 28 P CB 0.098 31.777 31.700 -0.035 0.000 0.786 29 K N 0.265 120.589 120.400 -0.126 0.000 2.026 29 K HA -0.089 4.219 4.320 -0.020 0.000 0.208 29 K C 2.044 178.540 176.600 -0.172 0.000 1.048 29 K CA 1.688 57.907 56.287 -0.115 0.000 0.929 29 K CB -1.191 31.256 32.500 -0.090 0.000 0.713 29 K HN -0.060 nan 8.250 nan 0.000 0.439 30 A N 1.000 123.622 122.820 -0.330 0.000 1.902 30 A HA -0.227 4.081 4.320 -0.020 0.000 0.217 30 A C 2.097 179.617 177.584 -0.107 0.000 1.181 30 A CA 2.061 53.919 52.037 -0.297 0.000 0.623 30 A CB -0.624 18.076 19.000 -0.501 0.000 0.818 30 A HN 0.448 nan 8.150 nan 0.000 0.443 31 K N -0.508 119.845 120.400 -0.079 0.000 2.097 31 K HA -0.096 4.212 4.320 -0.020 0.000 0.206 31 K C 1.983 178.573 176.600 -0.016 0.000 1.049 31 K CA 1.477 57.750 56.287 -0.023 0.000 0.933 31 K CB -0.566 31.925 32.500 -0.014 0.000 0.717 31 K HN 0.354 nan 8.250 nan 0.000 0.442 32 G N 1.392 110.176 108.800 -0.027 0.000 2.418 32 G HA2 -0.212 3.736 3.960 -0.020 0.000 0.217 32 G HA3 -0.212 3.736 3.960 -0.020 0.000 0.217 32 G C 1.496 176.397 174.900 0.003 0.000 1.158 32 G CA 0.944 46.039 45.100 -0.008 0.000 0.771 32 G HN 0.279 nan 8.290 nan 0.000 0.545 33 I N 0.328 120.895 120.570 -0.006 0.000 2.226 33 I HA -0.151 4.007 4.170 -0.020 0.000 0.245 33 I C 2.769 178.897 176.117 0.018 0.000 1.100 33 I CA 0.478 61.785 61.300 0.012 0.000 1.374 33 I CB -0.251 37.752 38.000 0.006 0.000 1.057 33 I HN 0.022 nan 8.210 nan 0.000 0.413 34 V N 0.814 120.737 119.914 0.014 0.000 2.343 34 V HA -0.301 3.808 4.120 -0.020 0.000 0.247 34 V C 2.047 178.161 176.094 0.033 0.000 1.051 34 V CA 2.013 64.329 62.300 0.026 0.000 1.036 34 V CB -0.679 31.161 31.823 0.028 0.000 0.654 34 V HN 0.398 nan 8.190 nan 0.000 0.451 35 D N -0.405 120.012 120.400 0.028 0.000 2.144 35 D HA -0.171 4.457 4.640 -0.020 0.000 0.199 35 D C 2.200 178.527 176.300 0.045 0.000 0.984 35 D CA 1.409 55.430 54.000 0.034 0.000 0.834 35 D CB -0.120 40.694 40.800 0.023 0.000 0.955 35 D HN 0.505 nan 8.370 nan 0.000 0.465 36 E N -0.363 119.860 120.200 0.039 0.000 2.107 36 E HA -0.057 4.281 4.350 -0.020 0.000 0.191 36 E C 1.261 177.889 176.600 0.047 0.000 0.982 36 E CA 0.911 57.336 56.400 0.042 0.000 0.809 36 E CB -0.067 29.653 29.700 0.033 0.000 0.756 36 E HN 0.196 nan 8.360 nan 0.000 0.459 37 c N -0.706 117.919 118.600 0.040 0.000 3.183 37 c HA 0.342 4.900 4.570 -0.020 0.000 0.285 37 c C 2.417 176.524 174.090 0.029 0.000 1.313 37 c CA -0.552 55.794 56.329 0.027 0.000 1.711 37 c CB -1.195 41.327 42.510 0.021 0.000 2.135 37 c HN 0.650 nan 8.230 nan 0.000 0.651 38 c N 0.369 119.005 118.600 0.060 0.000 2.518 38 c HA -0.025 4.533 4.570 -0.020 0.000 0.279 38 c C 2.376 176.529 174.090 0.105 0.000 1.279 38 c CA 1.179 57.551 56.329 0.071 0.000 1.703 38 c CB -1.297 41.262 42.510 0.081 0.000 2.072 38 c HN 0.636 nan 8.230 nan 0.000 0.487 39 F N 1.785 121.736 119.950 0.002 0.000 2.118 39 F HA 0.279 4.806 4.527 -0.000 0.000 0.293 39 F C 1.337 177.137 175.800 0.001 0.000 1.102 39 F CA 1.149 59.149 58.000 0.001 0.000 1.247 39 F CB -0.462 38.539 39.000 0.001 0.000 1.017 39 F HN 0.013 nan 8.300 nan 0.000 0.475 40 R N 1.251 121.623 120.500 -0.213 0.000 2.207 40 R HA 0.295 4.623 4.340 -0.020 0.000 0.334 40 R C -0.090 176.125 176.300 -0.141 0.000 1.013 40 R CA -0.148 55.780 56.100 -0.286 0.000 0.858 40 R CB 0.685 30.916 30.300 -0.114 0.000 1.094 40 R HN 0.339 nan 8.270 nan 0.000 0.457 41 S N 3.090 118.695 115.700 -0.158 0.000 2.563 41 S HA 0.087 4.545 4.470 -0.020 0.000 0.284 41 S C 0.065 174.634 174.600 -0.052 0.000 1.331 41 S CA -0.565 57.581 58.200 -0.090 0.000 1.047 41 S CB 0.525 63.671 63.200 -0.090 0.000 0.859 41 S HN 0.595 nan 8.310 nan 0.000 0.514 42 c N 2.041 120.623 118.600 -0.029 0.000 2.719 42 c HA 0.575 5.133 4.570 -0.020 0.000 0.327 42 c C -0.025 174.060 174.090 -0.009 0.000 1.238 42 c CA -0.782 55.540 56.329 -0.012 0.000 1.727 42 c CB 1.474 43.988 42.510 0.006 0.000 2.256 42 c HN 0.960 nan 8.230 nan 0.000 0.489 43 D N 1.338 121.737 120.400 -0.002 0.000 2.396 43 D HA 0.244 4.872 4.640 -0.020 0.000 0.225 43 D C 0.811 177.119 176.300 0.014 0.000 1.121 43 D CA -0.050 53.950 54.000 0.000 0.000 0.853 43 D CB 0.831 41.630 40.800 -0.002 0.000 1.043 43 D HN 0.486 nan 8.370 nan 0.000 0.500 44 L N 3.465 124.697 121.223 0.014 0.000 2.456 44 L HA -0.071 4.258 4.340 -0.020 0.000 0.224 44 L C 2.378 179.276 176.870 0.046 0.000 1.148 44 L CA 0.430 55.288 54.840 0.030 0.000 0.825 44 L CB -0.163 41.906 42.059 0.017 0.000 0.937 44 L HN 0.253 nan 8.230 nan 0.000 0.450 45 R N 0.017 120.539 120.500 0.036 0.000 2.105 45 R HA -0.118 4.210 4.340 -0.020 0.000 0.239 45 R C 2.234 178.551 176.300 0.029 0.000 1.135 45 R CA 0.922 57.045 56.100 0.039 0.000 0.967 45 R CB -0.269 30.047 30.300 0.026 0.000 0.861 45 R HN 0.283 nan 8.270 nan 0.000 0.442 46 R N 0.897 121.409 120.500 0.020 0.000 2.241 46 R HA -0.077 4.251 4.340 -0.020 0.000 0.224 46 R C 2.009 178.311 176.300 0.003 0.000 1.101 46 R CA 0.797 56.897 56.100 -0.000 0.000 0.995 46 R CB -0.417 29.882 30.300 -0.003 0.000 0.870 46 R HN 0.340 nan 8.270 nan 0.000 0.463 47 L N 0.552 121.814 121.223 0.065 0.000 2.456 47 L HA -0.126 4.202 4.340 -0.020 0.000 0.224 47 L C 2.209 179.143 176.870 0.107 0.000 1.148 47 L CA 0.649 55.579 54.840 0.149 0.000 0.825 47 L CB -0.381 41.767 42.059 0.148 0.000 0.937 47 L HN 0.061 nan 8.230 nan 0.000 0.450 48 E N 1.672 121.897 120.200 0.043 0.000 2.219 48 E HA -0.283 4.055 4.350 -0.020 0.000 0.198 48 E C 2.187 178.777 176.600 -0.017 0.000 0.998 48 E CA 1.711 58.127 56.400 0.027 0.000 0.818 48 E CB -0.249 29.456 29.700 0.008 0.000 0.741 48 E HN 0.600 nan 8.360 nan 0.000 0.477 49 M N -1.701 117.820 119.600 -0.131 0.000 2.358 49 M HA -0.136 4.332 4.480 -0.020 0.000 0.264 49 M C 1.038 177.170 176.300 -0.279 0.000 1.064 49 M CA 1.508 56.649 55.300 -0.265 0.000 1.093 49 M CB -0.411 31.929 32.600 -0.433 0.000 1.401 49 M HN 0.077 nan 8.290 nan 0.000 0.440 50 Y N 0.415 120.759 120.300 0.073 0.000 2.462 50 Y HA 0.234 4.771 4.550 -0.022 0.000 0.261 50 Y C 1.045 177.079 175.900 0.222 0.000 1.146 50 Y CA -0.956 57.239 58.100 0.158 0.000 1.283 50 Y CB 0.182 38.777 38.460 0.225 0.000 1.090 50 Y HN 0.268 nan 8.280 nan 0.000 0.526 51 c N 1.667 120.427 118.600 0.267 0.000 2.644 51 c HA 0.497 5.055 4.570 -0.020 0.000 0.417 51 c C 1.305 175.504 174.090 0.183 0.000 1.304 51 c CA -1.154 55.319 56.329 0.240 0.000 2.035 51 c CB -0.573 42.027 42.510 0.151 0.000 2.673 51 c HN 0.497 nan 8.230 nan 0.000 0.602 52 A N 0.000 122.926 122.820 0.177 0.000 2.254 52 A HA 0.000 4.308 4.320 -0.020 0.000 0.244 52 A CA 0.000 52.109 52.037 0.119 0.000 0.836 52 A CB 0.000 19.057 19.000 0.094 0.000 0.831 52 A HN 0.000 nan 8.150 nan 0.000 0.486