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 1t9q_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKYTCTVCG YIYNPEDGDP DNGVNPGTDF KDIPDDWVCP LCGLGKDQFE DATA SEQUENCE EVE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.364 176.300 0.107 0.000 1.140 1 M CA 0.000 55.361 55.300 0.101 0.000 0.988 1 M CB 0.000 32.666 32.600 0.111 0.000 1.302 2 K N 0.996 121.500 120.400 0.174 0.000 2.164 2 K HA 0.644 4.964 4.320 -0.000 0.000 0.258 2 K C -0.945 175.765 176.600 0.185 0.000 0.951 2 K CA -0.840 55.508 56.287 0.101 0.000 0.844 2 K CB 0.839 33.331 32.500 -0.012 0.000 1.099 2 K HN 0.389 nan 8.250 nan 0.000 0.435 3 K N 1.551 121.993 120.400 0.071 0.000 2.440 3 K HA 0.041 4.361 4.320 -0.000 0.000 0.270 3 K C -0.614 176.006 176.600 0.033 0.000 0.980 3 K CA 0.386 56.736 56.287 0.105 0.000 0.953 3 K CB 0.051 32.549 32.500 -0.003 0.000 0.925 3 K HN 0.406 nan 8.250 nan 0.000 0.497 4 Y N -0.248 120.084 120.300 0.054 0.000 2.485 4 Y HA 0.302 4.852 4.550 -0.000 0.000 0.345 4 Y C 0.211 176.184 175.900 0.122 0.000 0.998 4 Y CA -0.659 57.422 58.100 -0.032 0.000 1.059 4 Y CB 2.539 40.711 38.460 -0.481 0.000 1.234 4 Y HN 0.466 nan 8.280 nan 0.000 0.461 5 T N 1.156 115.801 114.554 0.152 0.000 2.893 5 T HA 0.206 4.556 4.350 -0.000 0.000 0.291 5 T C -1.124 173.420 174.700 -0.261 0.000 1.028 5 T CA -0.570 61.566 62.100 0.060 0.000 0.995 5 T CB 1.326 70.170 68.868 -0.039 0.000 1.051 5 T HN 0.782 nan 8.240 nan 0.000 0.470 6 C N 3.727 122.641 119.300 -0.643 0.000 2.657 6 C HA 0.272 4.732 4.460 -0.000 0.000 0.404 6 C C 2.184 176.961 174.990 -0.355 0.000 1.369 6 C CA 0.295 58.750 59.018 -0.938 0.000 1.665 6 C CB -1.313 25.965 27.740 -0.769 0.000 2.453 6 C HN 1.063 nan 8.230 nan 0.000 0.599 7 T N 2.182 116.573 114.554 -0.272 0.000 3.100 7 T HA -0.019 4.331 4.350 -0.000 0.000 0.253 7 T C 1.185 175.829 174.700 -0.092 0.000 1.118 7 T CA 0.756 62.779 62.100 -0.128 0.000 1.058 7 T CB -0.042 68.781 68.868 -0.075 0.000 0.953 7 T HN 0.541 nan 8.240 nan 0.000 0.515 8 V N 0.926 120.775 119.914 -0.109 0.000 3.174 8 V HA 0.107 4.227 4.120 -0.000 0.000 0.254 8 V C 2.393 178.459 176.094 -0.048 0.000 1.120 8 V CA 0.944 63.208 62.300 -0.061 0.000 1.114 8 V CB 0.198 31.993 31.823 -0.047 0.000 0.756 8 V HN 0.945 nan 8.190 nan 0.000 0.467 9 C N -2.977 116.289 119.300 -0.056 0.000 4.154 9 C HA 0.669 5.129 4.460 -0.000 0.000 0.359 9 C C 1.772 176.766 174.990 0.007 0.000 1.702 9 C CA 0.313 59.324 59.018 -0.012 0.000 1.900 9 C CB 0.584 28.332 27.740 0.013 0.000 3.051 9 C HN 0.718 nan 8.230 nan 0.000 0.670 10 G N 0.619 109.410 108.800 -0.015 0.000 2.254 10 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.225 10 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.225 10 G C -0.048 174.870 174.900 0.030 0.000 1.003 10 G CA 0.262 45.361 45.100 -0.002 0.000 0.622 10 G HN 1.235 nan 8.290 nan 0.000 0.507 11 Y N 2.106 122.413 120.300 0.012 0.000 2.887 11 Y HA 0.295 4.845 4.550 -0.000 0.000 0.350 11 Y C 0.515 176.522 175.900 0.178 0.000 1.294 11 Y CA 0.186 58.353 58.100 0.112 0.000 1.622 11 Y CB 0.014 38.586 38.460 0.188 0.000 1.201 11 Y HN 0.248 nan 8.280 nan 0.000 0.546 12 I N 8.759 128.987 120.570 -0.570 0.000 2.297 12 I HA 0.087 4.256 4.170 -0.000 0.000 0.291 12 I C -0.732 175.073 176.117 -0.521 0.000 1.033 12 I CA -0.561 60.532 61.300 -0.345 0.000 1.253 12 I CB 0.260 38.141 38.000 -0.198 0.000 1.396 12 I HN 0.527 nan 8.210 nan 0.000 0.476 13 Y N 7.043 127.308 120.300 -0.059 0.000 2.496 13 Y HA 0.150 4.700 4.550 -0.000 0.000 0.334 13 Y C 0.265 176.226 175.900 0.101 0.000 1.080 13 Y CA 0.009 58.220 58.100 0.185 0.000 1.355 13 Y CB 0.304 39.004 38.460 0.401 0.000 1.193 13 Y HN 0.663 nan 8.280 nan 0.000 0.523 14 N N 8.193 126.502 118.700 -0.652 0.000 2.446 14 N HA 0.299 5.039 4.740 -0.000 0.000 0.265 14 N C -2.079 173.039 175.510 -0.654 0.000 0.975 14 N CA -2.232 50.533 53.050 -0.475 0.000 0.928 14 N CB 1.537 39.879 38.487 -0.241 0.000 1.160 14 N HN 0.357 nan 8.380 nan 0.000 0.495 15 P HA -0.117 nan 4.420 nan 0.000 0.223 15 P C 0.654 177.903 177.300 -0.085 0.000 1.151 15 P CA 0.994 64.011 63.100 -0.139 0.000 0.787 15 P CB 0.352 32.124 31.700 0.120 0.000 0.788 16 E N -0.156 119.986 120.200 -0.096 0.000 2.106 16 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 16 E C 0.823 177.390 176.600 -0.055 0.000 0.984 16 E CA 1.055 57.422 56.400 -0.055 0.000 0.806 16 E CB -0.081 29.590 29.700 -0.049 0.000 0.750 16 E HN 0.144 nan 8.360 nan 0.000 0.458 17 D N -0.766 119.576 120.400 -0.097 0.000 2.379 17 D HA 0.133 4.773 4.640 -0.000 0.000 0.208 17 D C 0.855 177.133 176.300 -0.036 0.000 1.065 17 D CA 0.731 54.694 54.000 -0.061 0.000 0.848 17 D CB 0.170 40.929 40.800 -0.068 0.000 0.949 17 D HN 0.256 nan 8.370 nan 0.000 0.509 18 G N 1.507 110.270 108.800 -0.062 0.000 2.546 18 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.346 18 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.346 18 G C -0.174 174.814 174.900 0.146 0.000 1.334 18 G CA 0.427 45.552 45.100 0.042 0.000 0.925 18 G HN 0.323 nan 8.290 nan 0.000 0.537 19 D N 0.060 120.631 120.400 0.285 0.000 2.443 19 D HA 0.497 5.137 4.640 -0.000 0.000 0.281 19 D C -1.082 175.355 176.300 0.229 0.000 1.210 19 D CA -1.548 52.653 54.000 0.335 0.000 0.875 19 D CB 1.064 42.223 40.800 0.599 0.000 1.125 19 D HN 0.045 nan 8.370 nan 0.000 0.503 20 P HA -0.042 nan 4.420 nan 0.000 0.220 20 P C 0.614 177.973 177.300 0.098 0.000 1.148 20 P CA 0.696 63.859 63.100 0.104 0.000 0.803 20 P CB 0.457 32.202 31.700 0.075 0.000 0.782 21 D N -0.659 119.805 120.400 0.107 0.000 2.310 21 D HA -0.069 4.571 4.640 -0.000 0.000 0.212 21 D C 0.810 177.158 176.300 0.080 0.000 0.965 21 D CA 0.951 54.998 54.000 0.080 0.000 0.879 21 D CB -0.729 40.113 40.800 0.070 0.000 0.921 21 D HN 0.350 nan 8.370 nan 0.000 0.510 22 N N -1.267 117.508 118.700 0.124 0.000 2.238 22 N HA 0.300 5.039 4.740 -0.000 0.000 0.235 22 N C 0.773 176.376 175.510 0.154 0.000 1.209 22 N CA 0.226 53.355 53.050 0.133 0.000 0.879 22 N CB 1.714 40.306 38.487 0.175 0.000 1.136 22 N HN 0.067 nan 8.380 nan 0.000 0.517 23 G N 0.065 108.933 108.800 0.113 0.000 2.176 23 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.232 23 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.232 23 G C -0.185 174.747 174.900 0.053 0.000 0.986 23 G CA -0.284 44.860 45.100 0.073 0.000 0.643 23 G HN 0.136 nan 8.290 nan 0.000 0.522 24 V N 2.187 122.148 119.914 0.078 0.000 2.318 24 V HA 0.440 4.560 4.120 -0.000 0.000 0.271 24 V C 0.272 176.399 176.094 0.056 0.000 1.030 24 V CA -1.216 61.096 62.300 0.020 0.000 0.844 24 V CB 1.042 32.839 31.823 -0.043 0.000 1.015 24 V HN 0.312 nan 8.190 nan 0.000 0.460 25 N N 5.838 124.555 118.700 0.028 0.000 2.381 25 N HA 0.348 5.088 4.740 -0.000 0.000 0.254 25 N C -2.579 172.954 175.510 0.040 0.000 1.264 25 N CA -1.666 51.405 53.050 0.034 0.000 0.942 25 N CB 0.170 38.667 38.487 0.016 0.000 1.190 25 N HN 0.304 nan 8.380 nan 0.000 0.495 26 P HA 0.072 nan 4.420 nan 0.000 0.264 26 P C 0.695 178.005 177.300 0.017 0.000 1.183 26 P CA 0.772 63.883 63.100 0.019 0.000 0.763 26 P CB 0.257 31.964 31.700 0.011 0.000 0.807 27 G N 1.697 110.508 108.800 0.019 0.000 2.194 27 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.236 27 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.236 27 G C 0.173 175.094 174.900 0.035 0.000 0.987 27 G CA -0.113 45.000 45.100 0.022 0.000 0.635 27 G HN 0.569 nan 8.290 nan 0.000 0.520 28 T N 2.632 117.217 114.554 0.052 0.000 2.775 28 T HA 0.370 4.719 4.350 -0.000 0.000 0.287 28 T C 0.240 174.993 174.700 0.089 0.000 0.909 28 T CA 0.054 62.174 62.100 0.032 0.000 1.081 28 T CB 0.996 69.856 68.868 -0.013 0.000 0.891 28 T HN 0.342 nan 8.240 nan 0.000 0.544 29 D N 1.805 122.234 120.400 0.049 0.000 2.730 29 D HA -0.144 4.496 4.640 -0.000 0.000 0.225 29 D C 0.857 177.106 176.300 -0.085 0.000 1.107 29 D CA 0.173 54.204 54.000 0.052 0.000 0.837 29 D CB 0.287 41.095 40.800 0.014 0.000 1.171 29 D HN 0.461 nan 8.370 nan 0.000 0.498 30 F N 4.089 123.866 119.950 -0.288 0.000 2.192 30 F HA -0.218 4.309 4.527 -0.000 0.000 0.301 30 F C 2.341 177.776 175.800 -0.608 0.000 1.079 30 F CA 1.710 59.258 58.000 -0.753 0.000 1.303 30 F CB 0.038 38.297 39.000 -1.234 0.000 1.024 30 F HN 0.492 nan 8.300 nan 0.000 0.494 31 K N -0.699 119.492 120.400 -0.348 0.000 2.432 31 K HA -0.091 4.229 4.320 -0.000 0.000 0.196 31 K C 0.733 177.158 176.600 -0.292 0.000 1.038 31 K CA 1.462 57.577 56.287 -0.285 0.000 0.986 31 K CB -0.244 32.195 32.500 -0.101 0.000 0.782 31 K HN 0.178 nan 8.250 nan 0.000 0.485 32 D N 0.994 121.211 120.400 -0.305 0.000 2.366 32 D HA 0.152 4.792 4.640 -0.000 0.000 0.205 32 D C 0.573 176.679 176.300 -0.324 0.000 1.022 32 D CA 0.040 53.894 54.000 -0.243 0.000 0.868 32 D CB 0.263 40.966 40.800 -0.162 0.000 0.953 32 D HN 0.205 nan 8.370 nan 0.000 0.514 33 I N 2.925 123.175 120.570 -0.533 0.000 2.683 33 I HA 0.000 4.170 4.170 -0.000 0.000 0.286 33 I C -1.973 173.866 176.117 -0.462 0.000 1.175 33 I CA -1.437 59.482 61.300 -0.636 0.000 1.429 33 I CB 0.269 37.561 38.000 -1.181 0.000 1.371 33 I HN -0.290 nan 8.210 nan 0.000 0.569 34 P HA -0.060 nan 4.420 nan 0.000 0.261 34 P C -0.182 177.040 177.300 -0.130 0.000 1.173 34 P CA 0.192 63.194 63.100 -0.163 0.000 0.760 34 P CB 0.374 32.027 31.700 -0.078 0.000 0.783 35 D N 1.529 121.863 120.400 -0.111 0.000 2.378 35 D HA -0.100 4.539 4.640 -0.000 0.000 0.227 35 D C 1.006 177.297 176.300 -0.015 0.000 1.012 35 D CA 0.872 54.819 54.000 -0.089 0.000 0.905 35 D CB -0.105 40.653 40.800 -0.070 0.000 0.895 35 D HN 0.497 nan 8.370 nan 0.000 0.532 36 D N -1.392 119.012 120.400 0.006 0.000 2.369 36 D HA -0.089 4.551 4.640 -0.000 0.000 0.211 36 D C 0.613 176.947 176.300 0.057 0.000 1.077 36 D CA -0.583 53.430 54.000 0.023 0.000 0.842 36 D CB -0.765 40.037 40.800 0.004 0.000 0.947 36 D HN 0.161 nan 8.370 nan 0.000 0.509 37 W N 2.667 123.881 121.300 -0.143 0.000 2.223 37 W HA 0.302 4.961 4.660 -0.001 0.000 0.334 37 W C -0.154 176.288 176.519 -0.128 0.000 1.334 37 W CA -0.295 56.960 57.345 -0.151 0.000 1.246 37 W CB 0.786 30.109 29.460 -0.227 0.000 1.184 37 W HN -0.127 nan 8.180 nan 0.000 0.563 38 V N 4.957 124.363 119.914 -0.846 0.000 2.769 38 V HA 0.377 4.496 4.120 -0.000 0.000 0.312 38 V C 0.028 175.296 176.094 -1.376 0.000 1.058 38 V CA -1.901 59.945 62.300 -0.757 0.000 0.952 38 V CB 0.483 32.061 31.823 -0.408 0.000 1.019 38 V HN 0.805 nan 8.190 nan 0.000 0.445 39 C N 5.806 124.700 119.300 -0.677 0.000 2.517 39 C HA 0.235 4.695 4.460 -0.000 0.000 0.403 39 C C -0.357 174.289 174.990 -0.573 0.000 1.467 39 C CA -0.119 58.610 59.018 -0.482 0.000 1.542 39 C CB -0.002 27.785 27.740 0.079 0.000 2.482 39 C HN 0.914 nan 8.230 nan 0.000 0.610 40 P HA -0.084 nan 4.420 nan 0.000 0.220 40 P C 1.332 178.476 177.300 -0.260 0.000 1.148 40 P CA 0.897 63.734 63.100 -0.439 0.000 0.803 40 P CB 0.039 31.529 31.700 -0.350 0.000 0.782 41 L N 0.148 121.227 121.223 -0.238 0.000 2.130 41 L HA 0.001 4.341 4.340 -0.000 0.000 0.200 41 L C 2.128 178.962 176.870 -0.061 0.000 1.075 41 L CA 1.845 56.647 54.840 -0.063 0.000 0.768 41 L CB -1.016 41.082 42.059 0.066 0.000 0.933 41 L HN 0.067 nan 8.230 nan 0.000 0.451 42 C N -1.781 117.481 119.300 -0.063 0.000 2.912 42 C HA 0.669 5.129 4.460 -0.000 0.000 0.274 42 C C 1.736 176.686 174.990 -0.068 0.000 1.248 42 C CA -0.152 58.838 59.018 -0.047 0.000 1.694 42 C CB -0.616 27.110 27.740 -0.023 0.000 2.024 42 C HN 0.807 nan 8.230 nan 0.000 0.605 43 G N 1.260 109.991 108.800 -0.116 0.000 2.159 43 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.256 43 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.256 43 G C -0.119 174.728 174.900 -0.087 0.000 0.977 43 G CA 0.416 45.440 45.100 -0.127 0.000 0.652 43 G HN 0.635 nan 8.290 nan 0.000 0.531 44 L N 0.085 121.282 121.223 -0.043 0.000 2.454 44 L HA 0.694 5.033 4.340 -0.000 0.000 0.256 44 L C 1.470 178.381 176.870 0.068 0.000 1.136 44 L CA -0.289 54.560 54.840 0.015 0.000 0.804 44 L CB 0.876 42.960 42.059 0.042 0.000 1.181 44 L HN 0.206 nan 8.230 nan 0.000 0.469 45 G N -0.408 108.466 108.800 0.122 0.000 2.568 45 G HA2 0.260 4.219 3.960 -0.000 0.000 0.293 45 G HA3 0.260 4.219 3.960 -0.000 0.000 0.293 45 G C 0.336 175.460 174.900 0.374 0.000 1.347 45 G CA -0.505 44.695 45.100 0.167 0.000 1.039 45 G HN 0.647 nan 8.290 nan 0.000 0.523 46 K N -0.606 119.997 120.400 0.338 0.000 2.360 46 K HA -0.069 4.250 4.320 -0.000 0.000 0.201 46 K C 1.124 178.053 176.600 0.548 0.000 1.046 46 K CA 1.196 57.753 56.287 0.450 0.000 0.945 46 K CB 0.134 32.695 32.500 0.101 0.000 0.750 46 K HN 0.287 nan 8.250 nan 0.000 0.464 47 D N 0.330 120.945 120.400 0.358 0.000 2.355 47 D HA -0.060 4.580 4.640 -0.000 0.000 0.218 47 D C 1.330 177.789 176.300 0.266 0.000 1.004 47 D CA 0.610 54.773 54.000 0.272 0.000 0.880 47 D CB 0.250 41.149 40.800 0.165 0.000 0.911 47 D HN 0.044 nan 8.370 nan 0.000 0.528 48 Q N -0.415 119.570 119.800 0.308 0.000 2.403 48 Q HA 0.104 4.444 4.340 -0.000 0.000 0.203 48 Q C -0.138 175.912 176.000 0.082 0.000 0.932 48 Q CA -0.035 55.866 55.803 0.163 0.000 0.945 48 Q CB -0.013 28.776 28.738 0.084 0.000 1.045 48 Q HN 0.264 nan 8.270 nan 0.000 0.511 49 F N 1.786 121.845 119.950 0.181 0.000 2.375 49 F HA 0.180 4.707 4.527 -0.000 0.000 0.333 49 F C 0.875 176.738 175.800 0.105 0.000 1.104 49 F CA -0.722 57.357 58.000 0.132 0.000 1.149 49 F CB 0.926 39.968 39.000 0.071 0.000 1.190 49 F HN -0.064 nan 8.300 nan 0.000 0.533 50 E N 1.049 121.358 120.200 0.182 0.000 2.317 50 E HA 0.316 4.666 4.350 -0.000 0.000 0.270 50 E C -1.168 175.337 176.600 -0.158 0.000 0.885 50 E CA -1.002 55.450 56.400 0.087 0.000 0.760 50 E CB 1.503 31.204 29.700 0.001 0.000 1.227 50 E HN 0.586 nan 8.360 nan 0.000 0.434 51 E N 1.267 121.189 120.200 -0.463 0.000 2.653 51 E HA -0.023 4.327 4.350 -0.000 0.000 0.264 51 E C -0.701 175.609 176.600 -0.483 0.000 0.949 51 E CA 0.162 55.986 56.400 -0.959 0.000 0.953 51 E CB 0.792 30.161 29.700 -0.551 0.000 0.925 51 E HN 0.297 nan 8.360 nan 0.000 0.475 52 V N 4.168 123.805 119.914 -0.461 0.000 2.539 52 V HA 0.212 4.332 4.120 -0.000 0.000 0.292 52 V C -0.006 175.985 176.094 -0.172 0.000 1.045 52 V CA -0.181 61.981 62.300 -0.229 0.000 0.945 52 V CB 1.751 33.477 31.823 -0.161 0.000 0.993 52 V HN 0.723 nan 8.190 nan 0.000 0.464 53 E N 0.000 120.132 120.200 -0.113 0.000 0.000 53 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 53 E CA 0.000 56.353 56.400 -0.078 0.000 0.000 53 E CB 0.000 29.661 29.700 -0.065 0.000 0.000 53 E HN 0.000 nan 8.360 nan 0.000 0.000