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 1b13_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKYTCTVCA YIYNPEDGDP DNGVNPGTDF KDIPDDWVCP LCGVGKDQFE DATA SEQUENCE EVEE 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 0.000 176.358 176.300 0.096 0.000 1.140 1 M CA 0.000 55.353 55.300 0.088 0.000 0.988 1 M CB 0.000 32.658 32.600 0.097 0.000 1.302 2 K N 1.650 122.142 120.400 0.153 0.000 2.098 2 K HA 0.552 4.875 4.320 0.004 0.000 0.261 2 K C -0.699 176.008 176.600 0.179 0.000 0.987 2 K CA -0.814 55.533 56.287 0.100 0.000 0.916 2 K CB 1.454 33.960 32.500 0.009 0.000 1.039 2 K HN 0.443 nan 8.250 nan 0.000 0.455 3 K N 1.641 122.071 120.400 0.049 0.000 2.218 3 K HA 0.191 4.513 4.320 0.004 0.000 0.276 3 K C -0.949 175.648 176.600 -0.006 0.000 1.022 3 K CA -0.171 56.163 56.287 0.078 0.000 0.946 3 K CB 0.488 32.977 32.500 -0.019 0.000 1.000 3 K HN 0.350 nan 8.250 nan 0.000 0.468 4 Y N -0.014 120.300 120.300 0.024 0.000 2.446 4 Y HA 0.234 4.785 4.550 0.003 0.000 0.345 4 Y C 0.393 176.347 175.900 0.090 0.000 0.984 4 Y CA -0.611 57.454 58.100 -0.059 0.000 1.058 4 Y CB 2.400 40.541 38.460 -0.532 0.000 1.220 4 Y HN 0.452 nan 8.280 nan 0.000 0.455 5 T N 2.226 116.846 114.554 0.111 0.000 2.829 5 T HA 0.254 4.607 4.350 0.004 0.000 0.280 5 T C -0.812 173.731 174.700 -0.262 0.000 0.999 5 T CA -0.511 61.592 62.100 0.005 0.000 0.983 5 T CB 0.351 69.180 68.868 -0.065 0.000 0.968 5 T HN 0.861 nan 8.240 nan 0.000 0.446 6 C N 5.499 124.458 119.300 -0.568 0.000 2.657 6 C HA 0.326 4.789 4.460 0.004 0.000 0.404 6 C C 2.245 177.000 174.990 -0.391 0.000 1.369 6 C CA 0.396 58.812 59.018 -1.003 0.000 1.665 6 C CB -1.243 26.087 27.740 -0.684 0.000 2.453 6 C HN 1.048 nan 8.230 nan 0.000 0.599 7 T N 2.543 116.921 114.554 -0.293 0.000 3.160 7 T HA -0.041 4.311 4.350 0.004 0.000 0.257 7 T C 1.291 175.934 174.700 -0.095 0.000 1.147 7 T CA 1.100 63.121 62.100 -0.132 0.000 1.064 7 T CB -0.100 68.726 68.868 -0.070 0.000 0.949 7 T HN 0.580 nan 8.240 nan 0.000 0.526 8 V N 1.045 120.893 119.914 -0.109 0.000 2.500 8 V HA 0.022 4.144 4.120 0.004 0.000 0.243 8 V C 2.849 178.913 176.094 -0.050 0.000 1.039 8 V CA 1.255 63.517 62.300 -0.062 0.000 1.053 8 V CB 0.101 31.894 31.823 -0.050 0.000 0.695 8 V HN 0.914 nan 8.190 nan 0.000 0.463 9 C N -1.756 117.510 119.300 -0.057 0.000 3.403 9 C HA 0.797 5.259 4.460 0.004 0.000 0.317 9 C C 1.645 176.638 174.990 0.005 0.000 1.346 9 C CA 0.023 59.032 59.018 -0.016 0.000 1.743 9 C CB 0.326 28.067 27.740 0.002 0.000 2.308 9 C HN 1.005 nan 8.230 nan 0.000 0.675 10 A N -0.762 122.049 122.820 -0.015 0.000 3.330 10 A HA -0.223 4.099 4.320 0.004 0.000 0.248 10 A C 0.212 177.826 177.584 0.050 0.000 1.237 10 A CA 0.805 52.839 52.037 -0.005 0.000 1.268 10 A CB -2.975 16.023 19.000 -0.004 0.000 1.128 10 A HN 1.728 nan 8.150 nan 0.000 0.922 11 Y N 0.314 120.605 120.300 -0.016 0.000 2.788 11 Y HA 0.421 4.973 4.550 0.003 0.000 0.341 11 Y C 0.318 176.291 175.900 0.123 0.000 1.258 11 Y CA 1.165 59.309 58.100 0.073 0.000 1.503 11 Y CB 0.199 38.737 38.460 0.131 0.000 1.325 11 Y HN 0.351 nan 8.280 nan 0.000 0.614 12 I N 7.269 127.453 120.570 -0.642 0.000 2.406 12 I HA 0.131 4.303 4.170 0.004 0.000 0.290 12 I C -1.273 174.445 176.117 -0.665 0.000 0.999 12 I CA -0.891 60.145 61.300 -0.439 0.000 1.124 12 I CB 1.058 38.927 38.000 -0.219 0.000 1.289 12 I HN 0.620 nan 8.210 nan 0.000 0.441 13 Y N 7.472 127.665 120.300 -0.179 0.000 2.404 13 Y HA 0.314 4.866 4.550 0.004 0.000 0.344 13 Y C -0.153 175.786 175.900 0.066 0.000 0.995 13 Y CA -0.290 57.865 58.100 0.093 0.000 1.201 13 Y CB 0.465 39.173 38.460 0.413 0.000 1.151 13 Y HN 0.505 nan 8.280 nan 0.000 0.517 14 N N 8.888 127.201 118.700 -0.645 0.000 2.444 14 N HA 0.319 5.061 4.740 0.004 0.000 0.262 14 N C -2.171 172.895 175.510 -0.740 0.000 0.974 14 N CA -2.675 50.082 53.050 -0.488 0.000 0.933 14 N CB 1.863 40.194 38.487 -0.259 0.000 1.137 14 N HN 0.360 nan 8.380 nan 0.000 0.498 15 P HA -0.110 nan 4.420 nan 0.000 0.220 15 P C 0.662 177.881 177.300 -0.135 0.000 1.148 15 P CA 1.091 64.058 63.100 -0.223 0.000 0.803 15 P CB 0.622 32.358 31.700 0.060 0.000 0.782 16 E N -0.219 119.907 120.200 -0.123 0.000 2.110 16 E HA -0.158 4.194 4.350 0.004 0.000 0.193 16 E C 1.227 177.783 176.600 -0.073 0.000 0.988 16 E CA 1.094 57.450 56.400 -0.073 0.000 0.804 16 E CB -0.132 29.531 29.700 -0.061 0.000 0.745 16 E HN 0.332 nan 8.360 nan 0.000 0.458 17 D N -0.974 119.356 120.400 -0.117 0.000 2.301 17 D HA 0.078 4.720 4.640 0.004 0.000 0.206 17 D C 1.204 177.480 176.300 -0.040 0.000 0.979 17 D CA 0.902 54.861 54.000 -0.069 0.000 0.874 17 D CB 0.224 40.986 40.800 -0.063 0.000 0.968 17 D HN 0.201 nan 8.370 nan 0.000 0.510 18 G N 1.370 110.105 108.800 -0.109 0.000 2.575 18 G HA2 -0.281 3.682 3.960 0.004 0.000 0.267 18 G HA3 -0.281 3.682 3.960 0.004 0.000 0.267 18 G C -0.455 174.575 174.900 0.216 0.000 1.264 18 G CA 0.275 45.419 45.100 0.074 0.000 0.935 18 G HN 0.309 nan 8.290 nan 0.000 0.568 19 D N 0.239 120.804 120.400 0.276 0.000 2.846 19 D HA 0.428 5.070 4.640 0.004 0.000 0.279 19 D C -0.719 175.708 176.300 0.212 0.000 1.222 19 D CA -0.560 53.634 54.000 0.323 0.000 0.769 19 D CB 0.811 41.931 40.800 0.532 0.000 1.299 19 D HN 0.123 nan 8.370 nan 0.000 0.537 20 P HA -0.100 nan 4.420 nan 0.000 0.218 20 P C 0.711 178.067 177.300 0.094 0.000 1.148 20 P CA 0.842 64.000 63.100 0.097 0.000 0.822 20 P CB 0.506 32.248 31.700 0.071 0.000 0.784 21 D N -0.300 120.163 120.400 0.104 0.000 2.218 21 D HA -0.088 4.554 4.640 0.004 0.000 0.204 21 D C 1.084 177.439 176.300 0.092 0.000 0.976 21 D CA 0.911 54.962 54.000 0.085 0.000 0.853 21 D CB -0.490 40.356 40.800 0.078 0.000 0.939 21 D HN 0.266 nan 8.370 nan 0.000 0.481 22 N N -0.419 118.365 118.700 0.139 0.000 2.273 22 N HA 0.177 4.919 4.740 0.004 0.000 0.231 22 N C 0.987 176.587 175.510 0.149 0.000 1.134 22 N CA 0.387 53.531 53.050 0.157 0.000 0.856 22 N CB 1.502 40.135 38.487 0.243 0.000 1.068 22 N HN 0.154 nan 8.380 nan 0.000 0.510 23 G N 0.181 109.040 108.800 0.097 0.000 2.141 23 G HA2 -0.254 3.709 3.960 0.004 0.000 0.242 23 G HA3 -0.254 3.709 3.960 0.004 0.000 0.242 23 G C -0.122 174.792 174.900 0.024 0.000 0.982 23 G CA -0.070 45.063 45.100 0.054 0.000 0.662 23 G HN 0.191 nan 8.290 nan 0.000 0.527 24 V N 1.741 121.674 119.914 0.032 0.000 2.304 24 V HA 0.384 4.506 4.120 0.004 0.000 0.269 24 V C 0.266 176.376 176.094 0.026 0.000 1.036 24 V CA -1.241 61.038 62.300 -0.035 0.000 0.840 24 V CB 1.004 32.738 31.823 -0.148 0.000 1.036 24 V HN 0.324 nan 8.190 nan 0.000 0.466 25 N N 6.099 124.803 118.700 0.006 0.000 2.444 25 N HA 0.316 5.058 4.740 0.004 0.000 0.255 25 N C -2.571 172.958 175.510 0.032 0.000 1.255 25 N CA -1.601 51.461 53.050 0.021 0.000 0.933 25 N CB 0.277 38.767 38.487 0.005 0.000 1.143 25 N HN 0.308 nan 8.380 nan 0.000 0.453 26 P HA 0.052 nan 4.420 nan 0.000 0.263 26 P C 0.717 178.024 177.300 0.012 0.000 1.175 26 P CA 0.749 63.857 63.100 0.013 0.000 0.761 26 P CB 0.286 31.989 31.700 0.005 0.000 0.794 27 G N 1.278 110.085 108.800 0.013 0.000 2.175 27 G HA2 -0.194 3.768 3.960 0.004 0.000 0.244 27 G HA3 -0.194 3.768 3.960 0.004 0.000 0.244 27 G C 0.115 175.032 174.900 0.028 0.000 0.982 27 G CA -0.072 45.037 45.100 0.016 0.000 0.641 27 G HN 0.605 nan 8.290 nan 0.000 0.527 28 T N 1.843 116.427 114.554 0.050 0.000 2.729 28 T HA 0.444 4.796 4.350 0.004 0.000 0.296 28 T C 0.057 174.805 174.700 0.081 0.000 0.928 28 T CA -0.028 62.087 62.100 0.025 0.000 1.045 28 T CB 1.680 70.530 68.868 -0.029 0.000 0.902 28 T HN 0.327 nan 8.240 nan 0.000 0.500 29 D N 1.609 122.023 120.400 0.024 0.000 2.399 29 D HA -0.011 4.631 4.640 0.004 0.000 0.241 29 D C 0.878 177.135 176.300 -0.072 0.000 1.133 29 D CA -0.571 53.460 54.000 0.051 0.000 0.890 29 D CB 0.444 41.258 40.800 0.023 0.000 1.201 29 D HN 0.395 nan 8.370 nan 0.000 0.432 30 F N 3.460 123.253 119.950 -0.262 0.000 2.120 30 F HA -0.231 4.298 4.527 0.003 0.000 0.300 30 F C 2.306 177.774 175.800 -0.554 0.000 1.095 30 F CA 2.271 59.875 58.000 -0.659 0.000 1.249 30 F CB -0.056 38.232 39.000 -1.187 0.000 0.995 30 F HN 0.570 nan 8.300 nan 0.000 0.480 31 K N -0.688 119.539 120.400 -0.289 0.000 2.152 31 K HA -0.192 4.130 4.320 0.004 0.000 0.206 31 K C 1.265 177.685 176.600 -0.299 0.000 1.048 31 K CA 2.008 58.146 56.287 -0.248 0.000 0.933 31 K CB -0.568 31.882 32.500 -0.083 0.000 0.721 31 K HN 0.202 nan 8.250 nan 0.000 0.447 32 D N 0.890 121.121 120.400 -0.281 0.000 2.349 32 D HA 0.106 4.749 4.640 0.004 0.000 0.215 32 D C 0.561 176.661 176.300 -0.335 0.000 1.016 32 D CA 0.213 54.066 54.000 -0.245 0.000 0.870 32 D CB 0.018 40.723 40.800 -0.158 0.000 0.917 32 D HN 0.270 nan 8.370 nan 0.000 0.524 33 I N 2.552 122.795 120.570 -0.545 0.000 2.710 33 I HA -0.006 4.166 4.170 0.004 0.000 0.286 33 I C -1.978 173.870 176.117 -0.449 0.000 1.181 33 I CA -1.491 59.425 61.300 -0.639 0.000 1.430 33 I CB 0.217 37.517 38.000 -1.166 0.000 1.367 33 I HN -0.328 nan 8.210 nan 0.000 0.577 34 P HA -0.068 nan 4.420 nan 0.000 0.263 34 P C -0.171 177.043 177.300 -0.143 0.000 1.175 34 P CA 0.176 63.177 63.100 -0.166 0.000 0.761 34 P CB 0.393 32.040 31.700 -0.089 0.000 0.794 35 D N 1.360 121.690 120.400 -0.116 0.000 2.378 35 D HA -0.099 4.543 4.640 0.004 0.000 0.227 35 D C 0.849 177.133 176.300 -0.027 0.000 1.012 35 D CA 0.906 54.852 54.000 -0.090 0.000 0.905 35 D CB -0.186 40.569 40.800 -0.076 0.000 0.895 35 D HN 0.493 nan 8.370 nan 0.000 0.532 36 D N -1.411 118.988 120.400 -0.001 0.000 2.363 36 D HA -0.069 4.573 4.640 0.004 0.000 0.214 36 D C 0.487 176.818 176.300 0.051 0.000 1.093 36 D CA -0.617 53.392 54.000 0.015 0.000 0.837 36 D CB -0.802 39.999 40.800 0.001 0.000 0.948 36 D HN 0.152 nan 8.370 nan 0.000 0.507 37 W N 2.329 123.539 121.300 -0.150 0.000 2.170 37 W HA 0.363 5.025 4.660 0.003 0.000 0.336 37 W C -0.189 176.251 176.519 -0.131 0.000 1.283 37 W CA -0.367 56.883 57.345 -0.157 0.000 1.224 37 W CB 0.879 30.196 29.460 -0.238 0.000 1.132 37 W HN -0.104 nan 8.180 nan 0.000 0.571 38 V N 4.315 123.756 119.914 -0.788 0.000 2.960 38 V HA 0.455 4.577 4.120 0.004 0.000 0.315 38 V C -0.174 175.131 176.094 -1.314 0.000 1.087 38 V CA -1.866 59.994 62.300 -0.733 0.000 0.982 38 V CB 0.540 32.141 31.823 -0.370 0.000 1.039 38 V HN 0.841 nan 8.190 nan 0.000 0.437 39 C N 5.051 123.970 119.300 -0.636 0.000 2.596 39 C HA 0.322 4.784 4.460 0.004 0.000 0.414 39 C C -0.312 174.351 174.990 -0.545 0.000 1.396 39 C CA -0.019 58.719 59.018 -0.466 0.000 1.698 39 C CB 0.331 28.084 27.740 0.022 0.000 2.572 39 C HN 0.917 nan 8.230 nan 0.000 0.604 40 P HA -0.060 nan 4.420 nan 0.000 0.221 40 P C 1.305 178.438 177.300 -0.279 0.000 1.150 40 P CA 1.488 64.349 63.100 -0.399 0.000 0.800 40 P CB 0.021 31.539 31.700 -0.303 0.000 0.787 41 L N -0.648 120.396 121.223 -0.298 0.000 2.168 41 L HA 0.037 4.379 4.340 0.004 0.000 0.203 41 L C 2.542 179.352 176.870 -0.099 0.000 1.078 41 L CA 1.503 56.262 54.840 -0.135 0.000 0.780 41 L CB -0.804 41.223 42.059 -0.053 0.000 0.939 41 L HN 0.108 nan 8.230 nan 0.000 0.451 42 C N -2.286 116.951 119.300 -0.105 0.000 3.392 42 C HA 0.584 5.046 4.460 0.004 0.000 0.301 42 C C 1.629 176.572 174.990 -0.079 0.000 1.354 42 C CA -0.072 58.904 59.018 -0.070 0.000 1.732 42 C CB -0.017 27.696 27.740 -0.045 0.000 2.269 42 C HN 0.707 nan 8.230 nan 0.000 0.673 43 G N 1.536 110.263 108.800 -0.122 0.000 2.162 43 G HA2 -0.177 3.786 3.960 0.004 0.000 0.260 43 G HA3 -0.177 3.786 3.960 0.004 0.000 0.260 43 G C 0.119 174.966 174.900 -0.089 0.000 0.976 43 G CA 0.841 45.864 45.100 -0.128 0.000 0.655 43 G HN 1.801 nan 8.290 nan 0.000 0.533 44 V N -0.855 119.037 119.914 -0.037 0.000 3.083 44 V HA 0.877 4.999 4.120 0.004 0.000 0.306 44 V C 1.260 177.399 176.094 0.075 0.000 1.077 44 V CA 0.034 62.349 62.300 0.024 0.000 1.073 44 V CB 1.204 33.057 31.823 0.050 0.000 1.081 44 V HN 1.224 nan 8.190 nan 0.000 0.474 45 G N 1.042 109.904 108.800 0.102 0.000 2.616 45 G HA2 0.267 4.229 3.960 0.004 0.000 0.268 45 G HA3 0.267 4.229 3.960 0.004 0.000 0.268 45 G C 0.407 175.487 174.900 0.300 0.000 1.213 45 G CA -0.488 44.690 45.100 0.130 0.000 0.926 45 G HN 0.911 nan 8.290 nan 0.000 0.523 46 K N -0.238 120.310 120.400 0.247 0.000 2.280 46 K HA -0.111 4.211 4.320 0.004 0.000 0.202 46 K C 1.855 178.721 176.600 0.443 0.000 1.047 46 K CA 1.402 57.882 56.287 0.322 0.000 0.942 46 K CB 0.085 32.619 32.500 0.057 0.000 0.739 46 K HN 0.647 nan 8.250 nan 0.000 0.457 47 D N 0.323 120.899 120.400 0.292 0.000 2.371 47 D HA -0.146 4.496 4.640 0.004 0.000 0.221 47 D C 1.097 177.552 176.300 0.259 0.000 0.986 47 D CA 0.773 54.919 54.000 0.244 0.000 0.899 47 D CB 0.069 40.958 40.800 0.149 0.000 0.902 47 D HN 0.051 nan 8.370 nan 0.000 0.530 48 Q N -0.597 119.400 119.800 0.329 0.000 2.280 48 Q HA 0.183 4.526 4.340 0.004 0.000 0.201 48 Q C -0.457 175.663 176.000 0.201 0.000 0.890 48 Q CA -0.152 55.780 55.803 0.215 0.000 0.947 48 Q CB 0.065 28.879 28.738 0.127 0.000 1.081 48 Q HN 0.279 nan 8.270 nan 0.000 0.502 49 F N 0.982 121.045 119.950 0.188 0.000 2.399 49 F HA 0.338 4.867 4.527 0.003 0.000 0.328 49 F C 0.697 176.564 175.800 0.110 0.000 1.084 49 F CA -0.592 57.501 58.000 0.155 0.000 1.053 49 F CB 1.250 40.345 39.000 0.159 0.000 1.209 49 F HN -0.204 nan 8.300 nan 0.000 0.502 50 E N 0.377 120.689 120.200 0.186 0.000 2.340 50 E HA 0.187 4.539 4.350 0.004 0.000 0.273 50 E C -1.271 175.208 176.600 -0.202 0.000 0.891 50 E CA -1.021 55.413 56.400 0.056 0.000 0.757 50 E CB 2.320 32.016 29.700 -0.006 0.000 1.231 50 E HN 0.523 nan 8.360 nan 0.000 0.439 51 E N 1.018 120.943 120.200 -0.459 0.000 2.452 51 E HA 0.021 4.373 4.350 0.004 0.000 0.261 51 E C -0.692 175.633 176.600 -0.459 0.000 0.987 51 E CA -0.000 55.850 56.400 -0.916 0.000 0.926 51 E CB 0.764 30.116 29.700 -0.581 0.000 0.934 51 E HN 0.104 nan 8.360 nan 0.000 0.452 52 V N 5.064 124.720 119.914 -0.429 0.000 2.313 52 V HA 0.058 4.180 4.120 0.004 0.000 0.252 52 V C 0.006 175.995 176.094 -0.176 0.000 1.112 52 V CA 0.025 62.193 62.300 -0.220 0.000 0.984 52 V CB 0.449 32.178 31.823 -0.156 0.000 1.157 52 V HN 0.640 nan 8.190 nan 0.000 0.493 53 E N 3.473 123.588 120.200 -0.143 0.000 2.289 53 E HA 0.434 4.786 4.350 0.004 0.000 0.278 53 E C 0.058 176.615 176.600 -0.071 0.000 1.032 53 E CA -0.316 56.025 56.400 -0.099 0.000 0.854 53 E CB 0.919 30.571 29.700 -0.080 0.000 1.046 53 E HN 0.882 nan 8.360 nan 0.000 0.409 54 E N 0.000 120.167 120.200 -0.055 0.000 2.725 54 E HA 0.000 4.352 4.350 0.004 0.000 0.291 54 E CA 0.000 56.374 56.400 -0.043 0.000 0.976 54 E CB 0.000 29.675 29.700 -0.041 0.000 0.812 54 E HN 0.000 nan 8.360 nan 0.000 0.440