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_B 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 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.917 174.900 0.029 0.000 0.946 1 G CA 0.000 45.117 45.100 0.029 0.000 0.502 2 P HA -0.023 nan 4.420 nan 0.000 0.221 2 P C 1.696 179.011 177.300 0.025 0.000 1.145 2 P CA 1.351 64.469 63.100 0.028 0.000 0.795 2 P CB 0.226 31.948 31.700 0.036 0.000 0.775 3 E N 0.369 120.595 120.200 0.043 0.000 2.393 3 E HA -0.199 4.149 4.350 -0.003 0.000 0.201 3 E C 1.166 177.759 176.600 -0.011 0.000 1.025 3 E CA 1.839 58.252 56.400 0.022 0.000 0.856 3 E CB -1.556 28.191 29.700 0.078 0.000 0.771 3 E HN 0.362 nan 8.360 nan 0.000 0.526 4 T N -0.679 113.875 114.554 0.001 0.000 2.977 4 T HA -0.133 4.216 4.350 -0.003 0.000 0.271 4 T C 1.904 176.593 174.700 -0.018 0.000 1.105 4 T CA 0.922 63.020 62.100 -0.004 0.000 1.116 4 T CB -0.451 68.419 68.868 0.003 0.000 0.878 4 T HN 0.166 nan 8.240 nan 0.000 0.509 5 L N 1.222 122.429 121.223 -0.027 0.000 2.051 5 L HA -0.102 4.236 4.340 -0.003 0.000 0.214 5 L C 2.496 179.330 176.870 -0.060 0.000 1.076 5 L CA 1.461 56.276 54.840 -0.041 0.000 0.758 5 L CB -1.152 40.880 42.059 -0.046 0.000 0.890 5 L HN 0.443 nan 8.230 nan 0.000 0.433 6 c N -0.151 118.397 118.600 -0.087 0.000 2.435 6 c HA 0.028 4.597 4.570 -0.003 0.000 0.279 6 c C 2.777 176.833 174.090 -0.058 0.000 1.321 6 c CA 0.397 56.660 56.329 -0.111 0.000 1.752 6 c CB -1.972 40.428 42.510 -0.184 0.000 1.959 6 c HN 0.778 nan 8.230 nan 0.000 0.500 7 G N 0.653 109.438 108.800 -0.025 0.000 2.418 7 G HA2 -0.061 3.897 3.960 -0.003 0.000 0.217 7 G HA3 -0.061 3.897 3.960 -0.003 0.000 0.217 7 G C 1.879 176.786 174.900 0.012 0.000 1.158 7 G CA 1.042 46.152 45.100 0.016 0.000 0.771 7 G HN 0.597 nan 8.290 nan 0.000 0.545 8 A N 0.757 123.571 122.820 -0.010 0.000 1.933 8 A HA 0.011 4.329 4.320 -0.003 0.000 0.218 8 A C 2.149 179.723 177.584 -0.018 0.000 1.175 8 A CA 1.878 53.907 52.037 -0.014 0.000 0.628 8 A CB -0.361 18.628 19.000 -0.019 0.000 0.814 8 A HN 0.458 nan 8.150 nan 0.000 0.444 9 E N -0.790 119.391 120.200 -0.032 0.000 2.110 9 E HA -0.184 4.164 4.350 -0.003 0.000 0.193 9 E C 1.920 178.498 176.600 -0.037 0.000 0.988 9 E CA 1.187 57.562 56.400 -0.042 0.000 0.804 9 E CB -0.227 29.435 29.700 -0.062 0.000 0.745 9 E HN 0.527 nan 8.360 nan 0.000 0.458 10 L N 0.578 121.785 121.223 -0.026 0.000 2.056 10 L HA -0.140 4.198 4.340 -0.003 0.000 0.207 10 L C 2.171 179.017 176.870 -0.040 0.000 1.078 10 L CA 1.361 56.187 54.840 -0.024 0.000 0.749 10 L CB -0.359 41.703 42.059 0.005 0.000 0.901 10 L HN -0.065 nan 8.230 nan 0.000 0.433 11 V N 0.108 120.022 119.914 0.001 0.000 2.332 11 V HA -0.302 3.817 4.120 -0.003 0.000 0.248 11 V C 2.285 178.365 176.094 -0.022 0.000 1.055 11 V CA 2.025 64.327 62.300 0.003 0.000 1.038 11 V CB -0.860 30.991 31.823 0.047 0.000 0.651 11 V HN 0.453 nan 8.190 nan 0.000 0.450 12 D N 0.249 120.647 120.400 -0.004 0.000 2.144 12 D HA -0.087 4.552 4.640 -0.003 0.000 0.200 12 D C 2.204 178.517 176.300 0.022 0.000 0.978 12 D CA 1.570 55.580 54.000 0.017 0.000 0.833 12 D CB -0.328 40.471 40.800 -0.002 0.000 0.961 12 D HN 0.443 nan 8.370 nan 0.000 0.470 13 A N 0.421 123.232 122.820 -0.015 0.000 1.898 13 A HA -0.086 4.233 4.320 -0.003 0.000 0.216 13 A C 2.338 179.921 177.584 -0.003 0.000 1.181 13 A CA 0.771 52.822 52.037 0.023 0.000 0.620 13 A CB -0.762 18.234 19.000 -0.007 0.000 0.819 13 A HN 0.189 nan 8.150 nan 0.000 0.442 14 L N -0.908 120.197 121.223 -0.197 0.000 2.042 14 L HA -0.267 4.071 4.340 -0.003 0.000 0.210 14 L C 2.870 179.568 176.870 -0.288 0.000 1.076 14 L CA 1.870 56.429 54.840 -0.467 0.000 0.749 14 L CB -0.417 40.864 42.059 -1.298 0.000 0.893 14 L HN 0.495 nan 8.230 nan 0.000 0.432 15 Q N -0.249 119.500 119.800 -0.085 0.000 2.084 15 Q HA -0.249 4.089 4.340 -0.003 0.000 0.202 15 Q C 2.029 178.117 176.000 0.146 0.000 0.978 15 Q CA 1.822 57.729 55.803 0.172 0.000 0.844 15 Q CB -0.442 28.423 28.738 0.212 0.000 0.898 15 Q HN 0.408 nan 8.270 nan 0.000 0.426 16 F N -0.494 119.456 119.950 0.000 0.000 2.095 16 F HA -0.168 4.357 4.527 -0.004 0.000 0.298 16 F C 1.806 177.612 175.800 0.010 0.000 1.104 16 F CA 1.507 59.510 58.000 0.005 0.000 1.232 16 F CB -0.487 38.507 39.000 -0.009 0.000 0.987 16 F HN -0.012 nan 8.300 nan 0.000 0.475 17 V N -0.922 118.963 119.914 -0.048 0.000 2.379 17 V HA -0.302 3.816 4.120 -0.003 0.000 0.245 17 V C 2.462 178.496 176.094 -0.099 0.000 1.044 17 V CA 1.934 64.156 62.300 -0.130 0.000 1.036 17 V CB -0.803 31.021 31.823 0.002 0.000 0.664 17 V HN 0.551 nan 8.190 nan 0.000 0.453 18 c N -0.676 117.923 118.600 -0.001 0.000 2.512 18 c HA 0.474 5.042 4.570 -0.003 0.000 0.276 18 c C 1.953 176.072 174.090 0.049 0.000 1.368 18 c CA -0.063 56.307 56.329 0.068 0.000 1.755 18 c CB -1.031 41.607 42.510 0.213 0.000 2.008 18 c HN 0.802 nan 8.230 nan 0.000 0.511 19 G N 2.604 111.424 108.800 0.034 0.000 2.596 19 G HA2 -0.400 3.558 3.960 -0.003 0.000 0.295 19 G HA3 -0.400 3.558 3.960 -0.003 0.000 0.295 19 G C 0.502 175.425 174.900 0.038 0.000 1.240 19 G CA 1.092 46.202 45.100 0.017 0.000 0.985 19 G HN 0.535 nan 8.290 nan 0.000 0.555 20 D N 0.515 120.922 120.400 0.012 0.000 2.378 20 D HA 0.005 4.643 4.640 -0.003 0.000 0.222 20 D C 2.135 178.437 176.300 0.004 0.000 0.980 20 D CA 1.280 55.284 54.000 0.006 0.000 0.907 20 D CB -0.297 40.502 40.800 -0.002 0.000 0.899 20 D HN 0.653 nan 8.370 nan 0.000 0.527 21 R N 0.210 120.722 120.500 0.020 0.000 2.115 21 R HA 0.206 4.545 4.340 -0.003 0.000 0.230 21 R C 1.452 177.753 176.300 0.001 0.000 1.111 21 R CA 0.755 56.869 56.100 0.023 0.000 0.976 21 R CB -0.477 29.853 30.300 0.050 0.000 0.870 21 R HN 0.305 nan 8.270 nan 0.000 0.445 22 G N 0.582 109.394 108.800 0.021 0.000 2.796 22 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.226 22 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.226 22 G C -0.380 174.553 174.900 0.055 0.000 1.381 22 G CA -0.131 44.929 45.100 -0.067 0.000 0.867 22 G HN 0.344 nan 8.290 nan 0.000 0.552 23 F N -3.223 116.671 119.950 -0.093 0.000 2.645 23 F HA 0.748 5.274 4.527 -0.001 0.000 0.310 23 F C -0.937 174.801 175.800 -0.103 0.000 1.102 23 F CA -2.132 55.864 58.000 -0.006 0.000 0.952 23 F CB 1.033 40.103 39.000 0.117 0.000 1.326 23 F HN 0.530 nan 8.300 nan 0.000 0.456 24 Y N 1.814 122.322 120.300 0.345 0.000 2.341 24 Y HA 0.446 4.995 4.550 -0.003 0.000 0.340 24 Y C -0.794 175.287 175.900 0.303 0.000 0.997 24 Y CA -0.604 57.642 58.100 0.243 0.000 1.149 24 Y CB 1.196 39.764 38.460 0.181 0.000 1.171 24 Y HN 0.621 nan 8.280 nan 0.000 0.494 25 F N 4.563 124.650 119.950 0.228 0.000 2.385 25 F HA 0.395 4.921 4.527 -0.002 0.000 0.360 25 F C -0.493 175.361 175.800 0.089 0.000 1.122 25 F CA -0.777 57.314 58.000 0.151 0.000 1.090 25 F CB 0.624 39.713 39.000 0.148 0.000 1.150 25 F HN 0.526 nan 8.300 nan 0.000 0.472 26 N N 5.007 123.467 118.700 -0.400 0.000 2.442 26 N HA 0.196 4.934 4.740 -0.003 0.000 0.274 26 N C 0.620 175.850 175.510 -0.466 0.000 1.002 26 N CA -0.541 52.360 53.050 -0.249 0.000 0.910 26 N CB 1.394 39.804 38.487 -0.127 0.000 1.244 26 N HN 0.707 nan 8.380 nan 0.000 0.492 27 K N 3.721 123.973 120.400 -0.246 0.000 2.032 27 K HA -0.018 4.300 4.320 -0.003 0.000 0.209 27 K C -0.980 175.520 176.600 -0.168 0.000 1.048 27 K CA 1.515 57.694 56.287 -0.179 0.000 0.927 27 K CB -0.374 32.161 32.500 0.058 0.000 0.712 27 K HN 0.468 nan 8.250 nan 0.000 0.441 28 P HA -0.182 nan 4.420 nan 0.000 0.215 28 P C 0.628 177.861 177.300 -0.111 0.000 1.153 28 P CA 1.331 64.384 63.100 -0.079 0.000 0.853 28 P CB 0.050 31.723 31.700 -0.045 0.000 0.788 29 K N -0.294 120.010 120.400 -0.160 0.000 2.057 29 K HA -0.013 4.305 4.320 -0.003 0.000 0.207 29 K C 2.120 178.574 176.600 -0.243 0.000 1.049 29 K CA 1.570 57.757 56.287 -0.168 0.000 0.931 29 K CB -1.232 31.162 32.500 -0.176 0.000 0.714 29 K HN 0.070 nan 8.250 nan 0.000 0.440 30 A N 1.724 124.310 122.820 -0.391 0.000 1.933 30 A HA -0.204 4.114 4.320 -0.003 0.000 0.218 30 A C 2.200 179.693 177.584 -0.151 0.000 1.175 30 A CA 2.011 53.830 52.037 -0.363 0.000 0.628 30 A CB -0.323 18.293 19.000 -0.640 0.000 0.814 30 A HN 0.222 nan 8.150 nan 0.000 0.444 31 K N 0.082 120.416 120.400 -0.109 0.000 2.057 31 K HA -0.044 4.274 4.320 -0.003 0.000 0.207 31 K C 1.899 178.480 176.600 -0.032 0.000 1.049 31 K CA 1.824 58.087 56.287 -0.040 0.000 0.931 31 K CB -1.006 31.481 32.500 -0.021 0.000 0.714 31 K HN 0.288 nan 8.250 nan 0.000 0.440 32 G N 0.759 109.533 108.800 -0.043 0.000 2.440 32 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.218 32 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.218 32 G C 1.612 176.502 174.900 -0.016 0.000 1.154 32 G CA 1.162 46.250 45.100 -0.020 0.000 0.767 32 G HN 0.344 nan 8.290 nan 0.000 0.552 33 I N 0.193 120.741 120.570 -0.037 0.000 2.252 33 I HA -0.133 4.035 4.170 -0.003 0.000 0.245 33 I C 2.768 178.869 176.117 -0.026 0.000 1.102 33 I CA 0.413 61.697 61.300 -0.027 0.000 1.385 33 I CB -0.243 37.728 38.000 -0.049 0.000 1.064 33 I HN 0.020 nan 8.210 nan 0.000 0.414 34 V N 0.812 120.706 119.914 -0.033 0.000 2.343 34 V HA -0.300 3.818 4.120 -0.003 0.000 0.247 34 V C 2.063 178.143 176.094 -0.023 0.000 1.051 34 V CA 1.987 64.265 62.300 -0.037 0.000 1.036 34 V CB -0.656 31.152 31.823 -0.024 0.000 0.654 34 V HN 0.401 nan 8.190 nan 0.000 0.451 35 D N -0.417 119.988 120.400 0.008 0.000 2.123 35 D HA -0.182 4.456 4.640 -0.003 0.000 0.196 35 D C 2.238 178.574 176.300 0.060 0.000 0.992 35 D CA 1.349 55.378 54.000 0.048 0.000 0.833 35 D CB -0.236 40.590 40.800 0.044 0.000 0.954 35 D HN 0.522 nan 8.370 nan 0.000 0.455 36 E N 0.162 120.381 120.200 0.032 0.000 2.047 36 E HA -0.135 4.213 4.350 -0.003 0.000 0.191 36 E C 1.310 177.928 176.600 0.029 0.000 0.987 36 E CA 0.962 57.383 56.400 0.036 0.000 0.799 36 E CB -0.035 29.679 29.700 0.023 0.000 0.752 36 E HN 0.239 nan 8.360 nan 0.000 0.449 37 c N -0.051 118.543 118.600 -0.010 0.000 3.038 37 c HA 0.234 4.802 4.570 -0.003 0.000 0.279 37 c C 2.564 176.579 174.090 -0.125 0.000 1.276 37 c CA -0.476 55.829 56.329 -0.041 0.000 1.697 37 c CB -1.286 41.199 42.510 -0.042 0.000 2.032 37 c HN 0.609 nan 8.230 nan 0.000 0.636 38 c N 0.384 118.855 118.600 -0.215 0.000 2.432 38 c HA 0.024 4.592 4.570 -0.003 0.000 0.280 38 c C 1.488 175.058 174.090 -0.867 0.000 1.353 38 c CA 1.051 57.049 56.329 -0.553 0.000 1.766 38 c CB -1.198 40.888 42.510 -0.706 0.000 1.924 38 c HN 0.659 nan 8.230 nan 0.000 0.509 39 F N 0.175 120.126 119.950 0.001 0.000 2.775 39 F HA 0.434 4.959 4.527 -0.003 0.000 0.313 39 F C 0.812 176.612 175.800 -0.000 0.000 1.121 39 F CA -0.311 57.689 58.000 -0.000 0.000 1.206 39 F CB 0.014 39.014 39.000 0.000 0.000 1.052 39 F HN -0.075 nan 8.300 nan 0.000 0.524 40 R N -0.475 120.079 120.500 0.089 0.000 2.808 40 R HA 0.542 4.880 4.340 -0.003 0.000 0.272 40 R C -0.558 175.754 176.300 0.020 0.000 0.995 40 R CA -0.901 55.236 56.100 0.062 0.000 0.917 40 R CB 2.051 32.386 30.300 0.059 0.000 1.217 40 R HN -0.124 nan 8.270 nan 0.000 0.471 41 S N 0.509 116.220 115.700 0.019 0.000 2.564 41 S HA 0.259 4.727 4.470 -0.003 0.000 0.278 41 S C -0.312 174.292 174.600 0.006 0.000 1.333 41 S CA -0.248 57.956 58.200 0.006 0.000 1.048 41 S CB 0.397 63.602 63.200 0.007 0.000 0.900 41 S HN 0.433 nan 8.310 nan 0.000 0.505 42 c N 1.765 120.365 118.600 -0.000 0.000 2.889 42 c HA 0.465 5.033 4.570 -0.003 0.000 0.307 42 c C -0.204 173.892 174.090 0.009 0.000 1.251 42 c CA -0.977 55.356 56.329 0.006 0.000 1.593 42 c CB 1.717 44.229 42.510 0.003 0.000 2.104 42 c HN 0.811 nan 8.230 nan 0.000 0.476 43 D N 1.717 122.127 120.400 0.017 0.000 2.380 43 D HA 0.288 4.926 4.640 -0.003 0.000 0.230 43 D C 0.835 177.155 176.300 0.034 0.000 1.154 43 D CA -0.473 53.541 54.000 0.023 0.000 0.859 43 D CB 0.888 41.701 40.800 0.021 0.000 1.045 43 D HN 0.405 nan 8.370 nan 0.000 0.495 44 L N 2.974 124.223 121.223 0.044 0.000 2.362 44 L HA 0.115 4.453 4.340 -0.003 0.000 0.219 44 L C 1.842 178.754 176.870 0.071 0.000 1.134 44 L CA 0.943 55.821 54.840 0.063 0.000 0.807 44 L CB -0.699 41.412 42.059 0.088 0.000 0.927 44 L HN 0.219 nan 8.230 nan 0.000 0.447 45 R N 0.608 121.145 120.500 0.060 0.000 2.152 45 R HA -0.037 4.301 4.340 -0.003 0.000 0.232 45 R C 2.071 178.385 176.300 0.024 0.000 1.117 45 R CA 1.323 57.449 56.100 0.044 0.000 0.981 45 R CB -0.344 29.976 30.300 0.034 0.000 0.870 45 R HN 0.478 nan 8.270 nan 0.000 0.451 46 R N 0.510 121.024 120.500 0.023 0.000 2.323 46 R HA 0.043 4.381 4.340 -0.003 0.000 0.198 46 R C 1.719 178.022 176.300 0.004 0.000 0.988 46 R CA 0.296 56.397 56.100 0.002 0.000 1.041 46 R CB -0.023 30.279 30.300 0.003 0.000 0.926 46 R HN 0.200 nan 8.270 nan 0.000 0.476 47 L N 0.502 121.759 121.223 0.058 0.000 2.465 47 L HA -0.100 4.238 4.340 -0.003 0.000 0.224 47 L C 2.219 179.131 176.870 0.071 0.000 1.145 47 L CA 0.617 55.538 54.840 0.135 0.000 0.834 47 L CB -0.238 41.896 42.059 0.125 0.000 0.944 47 L HN 0.130 nan 8.230 nan 0.000 0.451 48 E N 1.739 121.942 120.200 0.006 0.000 2.171 48 E HA -0.276 4.072 4.350 -0.003 0.000 0.197 48 E C 2.184 178.761 176.600 -0.039 0.000 0.997 48 E CA 1.653 58.051 56.400 -0.004 0.000 0.810 48 E CB -0.208 29.482 29.700 -0.017 0.000 0.738 48 E HN 0.591 nan 8.360 nan 0.000 0.467 49 M N -1.613 117.890 119.600 -0.161 0.000 2.549 49 M HA -0.059 4.419 4.480 -0.003 0.000 0.260 49 M C 0.877 177.008 176.300 -0.281 0.000 1.076 49 M CA 1.287 56.433 55.300 -0.257 0.000 1.090 49 M CB -0.308 32.054 32.600 -0.397 0.000 1.418 49 M HN 0.049 nan 8.290 nan 0.000 0.486 50 Y N 0.509 120.860 120.300 0.085 0.000 2.482 50 Y HA 0.231 4.779 4.550 -0.003 0.000 0.270 50 Y C 1.219 177.272 175.900 0.255 0.000 1.152 50 Y CA -0.909 57.287 58.100 0.161 0.000 1.292 50 Y CB 0.003 38.546 38.460 0.138 0.000 1.070 50 Y HN 0.274 nan 8.280 nan 0.000 0.528 51 c N 1.505 120.275 118.600 0.284 0.000 2.676 51 c HA 0.470 5.038 4.570 -0.003 0.000 0.416 51 c C 1.275 175.538 174.090 0.288 0.000 1.299 51 c CA -1.037 55.454 56.329 0.269 0.000 2.048 51 c CB -0.438 42.166 42.510 0.155 0.000 2.713 51 c HN 0.495 nan 8.230 nan 0.000 0.624 52 A N 0.000 122.973 122.820 0.255 0.000 2.254 52 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 52 A CA 0.000 52.215 52.037 0.297 0.000 0.836 52 A CB 0.000 19.023 19.000 0.039 0.000 0.831 52 A HN 0.000 nan 8.150 nan 0.000 0.486