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 2rd1_1_A DATA FIRST_RESID 22 DATA SEQUENCE TNYVXTTKNG QTIVTQGKPQ LDKETGXTSY TDQEGNQREI NSNDVAQLIK DATA SEQUENCE ADLEHHH 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 22 T HA 0.000 nan 4.350 nan 0.000 0.228 22 T C 0.000 174.786 174.700 0.143 0.000 1.109 22 T CA 0.000 62.165 62.100 0.109 0.000 1.349 22 T CB 0.000 68.904 68.868 0.061 0.000 0.612 23 N N 0.111 118.880 118.700 0.114 0.000 2.284 23 N HA 0.678 5.418 4.740 -0.000 0.000 0.300 23 N C -2.056 173.517 175.510 0.105 0.000 1.047 23 N CA -0.480 52.644 53.050 0.123 0.000 0.821 23 N CB 1.920 40.437 38.487 0.050 0.000 1.337 23 N HN 0.069 nan 8.380 nan 0.000 0.482 24 Y N 0.526 120.829 120.300 0.006 0.000 2.536 24 Y HA 0.536 5.085 4.550 -0.000 0.000 0.347 24 Y C -0.046 175.841 175.900 -0.021 0.000 1.000 24 Y CA -0.626 57.470 58.100 -0.007 0.000 1.051 24 Y CB 1.475 39.931 38.460 -0.007 0.000 1.259 24 Y HN 0.131 nan 8.280 nan 0.000 0.468 28 T N -0.177 114.353 114.554 -0.040 0.000 2.902 28 T HA 0.500 4.849 4.350 -0.000 0.000 0.280 28 T C 1.396 176.084 174.700 -0.019 0.000 0.992 28 T CA -0.815 61.265 62.100 -0.033 0.000 1.015 28 T CB 1.683 70.532 68.868 -0.032 0.000 1.044 28 T HN 0.609 nan 8.240 nan 0.000 0.520 29 K N 1.007 121.399 120.400 -0.014 0.000 2.074 29 K HA -0.176 4.144 4.320 -0.000 0.000 0.209 29 K C 1.785 178.380 176.600 -0.007 0.000 1.048 29 K CA 1.914 58.195 56.287 -0.009 0.000 0.926 29 K CB -0.317 32.179 32.500 -0.005 0.000 0.713 29 K HN 0.805 nan 8.250 nan 0.000 0.444 30 N N -0.807 117.889 118.700 -0.006 0.000 2.449 30 N HA -0.021 4.719 4.740 -0.000 0.000 0.191 30 N C 0.683 176.190 175.510 -0.006 0.000 1.161 30 N CA 0.901 53.948 53.050 -0.004 0.000 0.863 30 N CB 0.690 39.176 38.487 -0.001 0.000 0.980 30 N HN 0.382 nan 8.380 nan 0.000 0.458 31 G N 0.330 109.124 108.800 -0.009 0.000 2.157 31 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.239 31 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.239 31 G C -0.252 174.641 174.900 -0.012 0.000 0.982 31 G CA -0.258 44.835 45.100 -0.010 0.000 0.650 31 G HN 0.475 nan 8.290 nan 0.000 0.527 32 Q N 0.230 120.021 119.800 -0.015 0.000 2.260 32 Q HA 0.576 4.916 4.340 -0.000 0.000 0.242 32 Q C -0.361 175.624 176.000 -0.025 0.000 0.932 32 Q CA 0.204 55.998 55.803 -0.016 0.000 0.891 32 Q CB 1.101 29.831 28.738 -0.013 0.000 1.222 32 Q HN 0.180 nan 8.270 nan 0.000 0.453 33 T N 2.369 116.910 114.554 -0.022 0.000 2.786 33 T HA 0.577 4.927 4.350 -0.000 0.000 0.283 33 T C -0.601 174.082 174.700 -0.028 0.000 0.992 33 T CA -0.402 61.683 62.100 -0.026 0.000 0.954 33 T CB 0.301 69.159 68.868 -0.018 0.000 0.934 33 T HN 0.314 nan 8.240 nan 0.000 0.440 34 I N 3.001 123.541 120.570 -0.049 0.000 2.466 34 I HA 0.417 4.586 4.170 -0.000 0.000 0.289 34 I C -0.351 175.741 176.117 -0.042 0.000 1.026 34 I CA -1.021 60.248 61.300 -0.051 0.000 1.078 34 I CB 2.153 40.084 38.000 -0.116 0.000 1.249 34 I HN 0.283 nan 8.210 nan 0.000 0.429 35 V N 4.554 124.470 119.914 0.004 0.000 2.509 35 V HA 0.537 4.657 4.120 -0.000 0.000 0.284 35 V C 0.447 176.580 176.094 0.065 0.000 1.047 35 V CA -0.291 62.028 62.300 0.031 0.000 0.952 35 V CB 1.481 33.326 31.823 0.036 0.000 0.988 35 V HN 0.890 nan 8.190 nan 0.000 0.469 36 T N 2.055 116.665 114.554 0.093 0.000 2.930 36 T HA 0.598 4.948 4.350 -0.000 0.000 0.290 36 T C -0.749 174.035 174.700 0.139 0.000 1.052 36 T CA -0.930 61.254 62.100 0.140 0.000 1.017 36 T CB 1.856 70.805 68.868 0.136 0.000 1.137 36 T HN 0.564 nan 8.240 nan 0.000 0.511 37 Q N 0.895 120.771 119.800 0.126 0.000 2.368 37 Q HA 0.556 4.896 4.340 -0.000 0.000 0.256 37 Q C 0.460 176.514 176.000 0.090 0.000 0.980 37 Q CA -0.484 55.380 55.803 0.101 0.000 0.887 37 Q CB 1.311 30.092 28.738 0.071 0.000 1.221 37 Q HN 1.341 nan 8.270 nan 0.000 0.458 38 G N 2.226 111.096 108.800 0.117 0.000 2.758 38 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.686 38 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.686 38 G C -0.886 173.962 174.900 -0.087 0.000 1.389 38 G CA -0.841 44.298 45.100 0.065 0.000 0.845 38 G HN 0.580 nan 8.290 nan 0.000 0.572 39 K N 1.270 121.472 120.400 -0.330 0.000 2.339 39 K HA 0.440 4.760 4.320 -0.000 0.000 0.286 39 K C -1.920 174.445 176.600 -0.392 0.000 1.050 39 K CA -1.228 54.546 56.287 -0.855 0.000 0.956 39 K CB 0.405 32.402 32.500 -0.838 0.000 0.990 39 K HN 0.263 nan 8.250 nan 0.000 0.475 40 P HA -0.022 nan 4.420 nan 0.000 0.268 40 P C -1.109 176.132 177.300 -0.099 0.000 1.208 40 P CA -0.027 63.010 63.100 -0.106 0.000 0.777 40 P CB 0.611 32.275 31.700 -0.061 0.000 0.875 41 Q N 1.455 121.233 119.800 -0.036 0.000 2.312 41 Q HA 0.486 4.826 4.340 -0.000 0.000 0.263 41 Q C -0.851 175.143 176.000 -0.011 0.000 0.995 41 Q CA -0.865 54.918 55.803 -0.033 0.000 0.853 41 Q CB 2.065 30.787 28.738 -0.026 0.000 1.300 41 Q HN 0.293 nan 8.270 nan 0.000 0.448 42 L N 2.135 123.349 121.223 -0.014 0.000 2.313 42 L HA 0.452 4.792 4.340 -0.000 0.000 0.283 42 L C -0.847 176.021 176.870 -0.003 0.000 1.013 42 L CA -0.008 54.830 54.840 -0.004 0.000 0.816 42 L CB 1.392 43.447 42.059 -0.006 0.000 1.236 42 L HN 0.379 nan 8.230 nan 0.000 0.419 43 D N 4.361 124.762 120.400 0.001 0.000 2.427 43 D HA 0.195 4.834 4.640 -0.000 0.000 0.226 43 D C 0.340 176.640 176.300 0.001 0.000 1.076 43 D CA -0.176 53.824 54.000 -0.000 0.000 0.849 43 D CB 1.452 42.252 40.800 0.000 0.000 1.052 43 D HN 0.606 nan 8.370 nan 0.000 0.515 44 K N 1.220 121.620 120.400 0.000 0.000 2.574 44 K HA -0.109 4.210 4.320 -0.000 0.000 0.193 44 K C 0.791 177.392 176.600 0.001 0.000 1.035 44 K CA 0.717 57.005 56.287 0.001 0.000 0.982 44 K CB 0.472 32.973 32.500 0.000 0.000 0.795 44 K HN 0.177 nan 8.250 nan 0.000 0.491 45 E N -0.970 119.230 120.200 0.001 0.000 2.490 45 E HA -0.014 4.336 4.350 -0.000 0.000 0.209 45 E C 1.092 177.693 176.600 0.001 0.000 0.971 45 E CA 0.561 56.962 56.400 0.001 0.000 0.988 45 E CB 0.866 30.565 29.700 -0.000 0.000 1.029 45 E HN 0.287 nan 8.360 nan 0.000 0.496 46 T N -3.676 110.880 114.554 0.002 0.000 3.004 46 T HA 0.438 4.788 4.350 -0.000 0.000 0.266 46 T C 1.073 175.776 174.700 0.005 0.000 0.986 46 T CA 0.134 62.236 62.100 0.003 0.000 0.902 46 T CB 0.410 69.280 68.868 0.002 0.000 1.118 46 T HN 0.187 nan 8.240 nan 0.000 0.522 50 S N 3.028 118.777 115.700 0.082 0.000 2.554 50 S HA 0.908 5.378 4.470 -0.000 0.000 0.278 50 S C -0.555 174.126 174.600 0.136 0.000 1.242 50 S CA -0.657 57.583 58.200 0.067 0.000 1.051 50 S CB 0.853 64.049 63.200 -0.006 0.000 0.986 50 S HN 0.854 nan 8.310 nan 0.000 0.502 51 Y N -1.285 118.998 120.300 -0.028 0.000 2.689 51 Y HA 0.788 5.337 4.550 -0.001 0.000 0.333 51 Y C -1.010 174.879 175.900 -0.018 0.000 1.190 51 Y CA -1.242 56.839 58.100 -0.031 0.000 1.063 51 Y CB 0.785 39.229 38.460 -0.027 0.000 1.294 51 Y HN 0.530 nan 8.280 nan 0.000 0.466 52 T N 2.588 117.182 114.554 0.067 0.000 2.791 52 T HA 0.324 4.674 4.350 -0.000 0.000 0.288 52 T C -0.861 173.915 174.700 0.125 0.000 0.999 52 T CA -0.749 61.341 62.100 -0.017 0.000 0.952 52 T CB 0.475 69.348 68.868 0.008 0.000 0.938 52 T HN 0.759 nan 8.240 nan 0.000 0.444 53 D N 2.289 122.734 120.400 0.076 0.000 2.346 53 D HA 0.017 4.656 4.640 -0.000 0.000 0.249 53 D C 1.212 177.570 176.300 0.097 0.000 1.308 53 D CA -0.427 53.675 54.000 0.170 0.000 0.987 53 D CB 0.639 41.524 40.800 0.142 0.000 1.114 53 D HN 0.126 nan 8.370 nan 0.000 0.529 54 Q N -0.879 118.973 119.800 0.087 0.000 2.500 54 Q HA -0.058 4.282 4.340 -0.000 0.000 0.213 54 Q C 0.359 176.383 176.000 0.039 0.000 0.974 54 Q CA 0.799 56.637 55.803 0.058 0.000 0.918 54 Q CB -0.033 28.736 28.738 0.051 0.000 0.980 54 Q HN 0.642 nan 8.270 nan 0.000 0.505 55 E N -0.871 119.349 120.200 0.032 0.000 2.496 55 E HA 0.201 4.551 4.350 -0.000 0.000 0.200 55 E C 0.675 177.280 176.600 0.008 0.000 1.016 55 E CA 0.119 56.530 56.400 0.018 0.000 0.962 55 E CB 0.461 30.169 29.700 0.013 0.000 1.071 55 E HN 0.366 nan 8.360 nan 0.000 0.457 56 G N 1.943 110.750 108.800 0.011 0.000 2.270 56 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.268 56 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.268 56 G C 0.381 175.268 174.900 -0.022 0.000 0.982 56 G CA 0.252 45.351 45.100 -0.001 0.000 0.628 56 G HN 0.285 nan 8.290 nan 0.000 0.544 57 N N 1.296 119.978 118.700 -0.029 0.000 2.441 57 N HA 0.228 4.967 4.740 -0.000 0.000 0.251 57 N C 0.374 175.817 175.510 -0.112 0.000 1.242 57 N CA 0.534 53.549 53.050 -0.059 0.000 0.898 57 N CB 0.341 38.796 38.487 -0.053 0.000 1.100 57 N HN 0.582 nan 8.380 nan 0.000 0.443 58 Q N 1.989 121.709 119.800 -0.134 0.000 2.271 58 Q HA 0.443 4.783 4.340 -0.000 0.000 0.258 58 Q C -0.035 175.795 176.000 -0.284 0.000 0.936 58 Q CA -0.648 55.034 55.803 -0.202 0.000 0.909 58 Q CB 1.900 30.561 28.738 -0.129 0.000 1.253 58 Q HN 0.301 nan 8.270 nan 0.000 0.440 59 R N 1.172 121.355 120.500 -0.528 0.000 3.018 59 R HA 0.605 4.945 4.340 -0.000 0.000 0.243 59 R C -0.779 175.279 176.300 -0.404 0.000 1.315 59 R CA -0.847 54.934 56.100 -0.533 0.000 1.039 59 R CB 1.372 31.179 30.300 -0.821 0.000 1.315 59 R HN 0.664 nan 8.270 nan 0.000 0.492 60 E N 0.178 120.282 120.200 -0.161 0.000 2.372 60 E HA 0.555 4.904 4.350 -0.000 0.000 0.279 60 E C -1.533 175.138 176.600 0.120 0.000 0.946 60 E CA -0.579 55.829 56.400 0.014 0.000 0.769 60 E CB 2.804 32.498 29.700 -0.011 0.000 1.230 60 E HN 0.464 nan 8.360 nan 0.000 0.442 61 I N 2.397 123.061 120.570 0.157 0.000 2.827 61 I HA 0.359 4.529 4.170 -0.000 0.000 0.298 61 I C -1.301 174.857 176.117 0.068 0.000 1.235 61 I CA -0.869 60.505 61.300 0.124 0.000 1.021 61 I CB 1.926 40.017 38.000 0.152 0.000 1.259 61 I HN 0.596 nan 8.210 nan 0.000 0.427 62 N N 3.703 122.429 118.700 0.044 0.000 2.447 62 N HA 0.030 4.770 4.740 -0.000 0.000 0.263 62 N C 0.568 176.091 175.510 0.021 0.000 1.226 62 N CA 0.675 53.741 53.050 0.027 0.000 0.906 62 N CB 1.038 39.537 38.487 0.019 0.000 1.060 62 N HN 0.559 nan 8.380 nan 0.000 0.468 63 S N 2.840 118.550 115.700 0.017 0.000 2.440 63 S HA -0.147 4.323 4.470 -0.000 0.000 0.238 63 S C 1.057 175.659 174.600 0.004 0.000 1.010 63 S CA 1.183 59.388 58.200 0.010 0.000 0.972 63 S CB -0.349 62.856 63.200 0.008 0.000 0.774 63 S HN 0.711 nan 8.310 nan 0.000 0.501 64 N N 1.336 120.039 118.700 0.005 0.000 2.409 64 N HA 0.004 4.743 4.740 -0.000 0.000 0.179 64 N C 0.796 176.306 175.510 0.001 0.000 1.032 64 N CA 0.716 53.767 53.050 0.003 0.000 0.898 64 N CB -0.017 38.472 38.487 0.004 0.000 0.971 64 N HN 0.300 nan 8.380 nan 0.000 0.441 65 D N 0.011 120.412 120.400 0.002 0.000 2.349 65 D HA 0.026 4.666 4.640 -0.000 0.000 0.224 65 D C -0.348 175.944 176.300 -0.012 0.000 1.029 65 D CA 0.359 54.358 54.000 -0.002 0.000 0.879 65 D CB 0.537 41.340 40.800 0.004 0.000 0.906 65 D HN 0.024 nan 8.370 nan 0.000 0.528 66 V N 1.504 121.409 119.914 -0.014 0.000 2.333 66 V HA 0.297 4.417 4.120 -0.000 0.000 0.274 66 V C 1.112 177.196 176.094 -0.017 0.000 1.028 66 V CA -0.387 61.898 62.300 -0.025 0.000 0.851 66 V CB 1.277 33.083 31.823 -0.029 0.000 1.000 66 V HN 0.003 nan 8.190 nan 0.000 0.456 67 A N 4.399 127.208 122.820 -0.019 0.000 1.861 67 A HA 0.142 4.462 4.320 -0.000 0.000 0.212 67 A C 0.889 178.468 177.584 -0.008 0.000 1.199 67 A CA 0.872 52.902 52.037 -0.012 0.000 0.613 67 A CB 0.112 19.104 19.000 -0.013 0.000 0.846 67 A HN 0.725 nan 8.150 nan 0.000 0.446 68 Q N -1.953 117.841 119.800 -0.010 0.000 2.416 68 Q HA 0.643 4.983 4.340 -0.000 0.000 0.281 68 Q C -2.185 173.820 176.000 0.008 0.000 1.067 68 Q CA -0.561 55.242 55.803 0.000 0.000 0.809 68 Q CB 2.441 31.178 28.738 -0.001 0.000 1.418 68 Q HN 0.289 nan 8.270 nan 0.000 0.411 69 L N 3.083 124.329 121.223 0.038 0.000 2.427 69 L HA 0.539 4.879 4.340 -0.000 0.000 0.264 69 L C -1.633 175.330 176.870 0.153 0.000 0.989 69 L CA 0.114 55.008 54.840 0.091 0.000 0.865 69 L CB 1.194 43.298 42.059 0.076 0.000 1.209 69 L HN 0.523 nan 8.230 nan 0.000 0.430 70 I N 3.601 124.239 120.570 0.114 0.000 2.433 70 I HA 0.354 4.523 4.170 -0.000 0.000 0.292 70 I C 0.019 176.016 176.117 -0.201 0.000 1.001 70 I CA -0.877 60.426 61.300 0.005 0.000 1.119 70 I CB 1.829 39.810 38.000 -0.032 0.000 1.289 70 I HN 0.433 nan 8.210 nan 0.000 0.438 71 K N 5.234 125.325 120.400 -0.515 0.000 2.416 71 K HA 0.394 4.714 4.320 -0.000 0.000 0.283 71 K C -0.034 176.302 176.600 -0.440 0.000 1.037 71 K CA -0.267 55.412 56.287 -1.014 0.000 0.995 71 K CB 0.750 32.735 32.500 -0.859 0.000 0.938 71 K HN 0.756 nan 8.250 nan 0.000 0.475 72 A N 4.607 127.220 122.820 -0.344 0.000 2.407 72 A HA 0.100 4.420 4.320 -0.000 0.000 0.248 72 A C -0.398 177.114 177.584 -0.120 0.000 1.082 72 A CA -0.213 51.727 52.037 -0.162 0.000 0.785 72 A CB 0.290 19.236 19.000 -0.091 0.000 1.020 72 A HN 0.812 nan 8.150 nan 0.000 0.489 73 D N 1.175 121.532 120.400 -0.071 0.000 2.193 73 D HA 0.235 4.875 4.640 -0.000 0.000 0.249 73 D C 1.023 177.320 176.300 -0.005 0.000 1.034 73 D CA -0.458 53.525 54.000 -0.028 0.000 0.902 73 D CB 1.798 42.587 40.800 -0.018 0.000 1.182 73 D HN 0.374 nan 8.370 nan 0.000 0.436 74 L N 1.539 122.770 121.223 0.014 0.000 2.056 74 L HA -0.080 4.260 4.340 -0.000 0.000 0.207 74 L C 0.893 177.787 176.870 0.041 0.000 1.078 74 L CA 1.728 56.581 54.840 0.021 0.000 0.749 74 L CB -0.066 42.003 42.059 0.017 0.000 0.901 74 L HN 0.575 nan 8.230 nan 0.000 0.433 75 E N -1.758 118.478 120.200 0.060 0.000 2.460 75 E HA 0.168 4.518 4.350 -0.000 0.000 0.277 75 E C -1.193 175.454 176.600 0.078 0.000 1.010 75 E CA -0.748 55.704 56.400 0.086 0.000 0.838 75 E CB 0.673 30.387 29.700 0.023 0.000 1.448 75 E HN 0.294 nan 8.360 nan 0.000 0.462 76 H N 0.158 119.223 119.070 -0.007 0.000 2.511 76 H HA 0.586 5.143 4.556 0.000 0.000 0.346 76 H C -0.658 174.673 175.328 0.004 0.000 1.128 76 H CA -0.056 55.943 56.048 -0.083 0.000 1.342 76 H CB 0.591 30.318 29.762 -0.058 0.000 1.470 76 H HN 0.731 nan 8.280 nan 0.000 0.546 77 H N -1.336 117.722 119.070 -0.020 0.000 3.037 77 H HA 0.502 5.058 4.556 0.000 0.000 0.355 77 H C -0.685 174.723 175.328 0.134 0.000 1.263 77 H CA -0.719 55.319 56.048 -0.016 0.000 1.129 77 H CB 1.412 31.155 29.762 -0.030 0.000 1.861 77 H HN 0.973 nan 8.280 nan 0.000 0.546 78 H N 0.000 119.165 119.070 0.158 0.000 2.539 78 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 78 H CA 0.000 56.109 56.048 0.102 0.000 1.023 78 H CB 0.000 29.826 29.762 0.108 0.000 1.292 78 H HN 0.000 nan 8.280 nan 0.000 0.496