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 1r0f_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKYTCTVCG YIYNPEDGDP DNGVNPGTDF KDIPDDWVCP LCGVGKDQFE 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 0.000 176.355 176.300 0.092 0.000 1.140 1 M CA 0.000 55.350 55.300 0.083 0.000 0.988 1 M CB 0.000 32.656 32.600 0.093 0.000 1.302 2 K N 2.002 122.492 120.400 0.150 0.000 2.118 2 K HA 0.536 4.859 4.320 0.004 0.000 0.267 2 K C -0.637 176.078 176.600 0.193 0.000 0.991 2 K CA -0.460 55.891 56.287 0.108 0.000 0.916 2 K CB 1.021 33.541 32.500 0.033 0.000 1.041 2 K HN 0.524 nan 8.250 nan 0.000 0.455 3 K N 1.575 122.015 120.400 0.066 0.000 2.202 3 K HA 0.214 4.537 4.320 0.004 0.000 0.264 3 K C -0.575 176.042 176.600 0.028 0.000 1.010 3 K CA -0.169 56.179 56.287 0.101 0.000 0.940 3 K CB 0.385 32.881 32.500 -0.007 0.000 0.983 3 K HN 0.319 nan 8.250 nan 0.000 0.475 4 Y N -0.306 120.003 120.300 0.015 0.000 2.462 4 Y HA 0.238 4.790 4.550 0.003 0.000 0.346 4 Y C 0.299 176.264 175.900 0.108 0.000 0.976 4 Y CA -0.671 57.386 58.100 -0.071 0.000 1.044 4 Y CB 2.454 40.566 38.460 -0.580 0.000 1.230 4 Y HN 0.471 nan 8.280 nan 0.000 0.455 5 T N 1.825 116.470 114.554 0.152 0.000 2.856 5 T HA 0.276 4.629 4.350 0.004 0.000 0.283 5 T C -0.888 173.688 174.700 -0.207 0.000 1.008 5 T CA -0.488 61.641 62.100 0.049 0.000 0.997 5 T CB 0.400 69.243 68.868 -0.042 0.000 0.992 5 T HN 0.849 nan 8.240 nan 0.000 0.454 6 C N 5.391 124.373 119.300 -0.530 0.000 2.624 6 C HA 0.370 4.832 4.460 0.004 0.000 0.397 6 C C 2.216 176.975 174.990 -0.384 0.000 1.331 6 C CA 0.299 58.717 59.018 -1.000 0.000 1.716 6 C CB -1.249 26.070 27.740 -0.703 0.000 2.452 6 C HN 1.048 nan 8.230 nan 0.000 0.586 7 T N 2.463 116.843 114.554 -0.289 0.000 3.118 7 T HA -0.042 4.310 4.350 0.004 0.000 0.260 7 T C 1.323 175.966 174.700 -0.096 0.000 1.139 7 T CA 1.031 63.053 62.100 -0.131 0.000 1.085 7 T CB -0.095 68.731 68.868 -0.070 0.000 0.934 7 T HN 0.566 nan 8.240 nan 0.000 0.518 8 V N 1.088 120.932 119.914 -0.116 0.000 2.500 8 V HA 0.008 4.130 4.120 0.004 0.000 0.243 8 V C 2.863 178.924 176.094 -0.054 0.000 1.039 8 V CA 1.330 63.589 62.300 -0.068 0.000 1.053 8 V CB 0.080 31.868 31.823 -0.057 0.000 0.695 8 V HN 0.922 nan 8.190 nan 0.000 0.463 9 C N -1.658 117.606 119.300 -0.060 0.000 3.580 9 C HA 0.677 5.140 4.460 0.004 0.000 0.337 9 C C 1.880 176.874 174.990 0.006 0.000 1.412 9 C CA 0.218 59.225 59.018 -0.018 0.000 1.797 9 C CB 0.388 28.127 27.740 -0.002 0.000 2.470 9 C HN 0.824 nan 8.230 nan 0.000 0.691 10 G N 0.225 109.018 108.800 -0.011 0.000 2.194 10 G HA2 -0.275 3.687 3.960 0.004 0.000 0.236 10 G HA3 -0.275 3.687 3.960 0.004 0.000 0.236 10 G C -0.053 174.880 174.900 0.055 0.000 0.987 10 G CA 0.259 45.362 45.100 0.004 0.000 0.635 10 G HN 1.123 nan 8.290 nan 0.000 0.520 11 Y N 2.317 122.614 120.300 -0.005 0.000 2.811 11 Y HA 0.366 4.918 4.550 0.004 0.000 0.334 11 Y C 0.410 176.396 175.900 0.144 0.000 1.247 11 Y CA 0.020 58.171 58.100 0.085 0.000 1.526 11 Y CB 0.295 38.840 38.460 0.141 0.000 1.284 11 Y HN 0.148 nan 8.280 nan 0.000 0.586 12 I N 8.196 128.403 120.570 -0.605 0.000 2.362 12 I HA 0.064 4.237 4.170 0.004 0.000 0.289 12 I C -0.851 174.876 176.117 -0.651 0.000 0.994 12 I CA -0.872 60.185 61.300 -0.404 0.000 1.158 12 I CB 0.817 38.686 38.000 -0.218 0.000 1.315 12 I HN 0.658 nan 8.210 nan 0.000 0.451 13 Y N 7.433 127.633 120.300 -0.165 0.000 2.436 13 Y HA 0.246 4.798 4.550 0.004 0.000 0.343 13 Y C 0.129 176.067 175.900 0.064 0.000 1.008 13 Y CA -0.077 58.083 58.100 0.101 0.000 1.241 13 Y CB 0.437 39.141 38.460 0.407 0.000 1.153 13 Y HN 0.527 nan 8.280 nan 0.000 0.521 14 N N 8.956 127.277 118.700 -0.633 0.000 2.476 14 N HA 0.301 5.044 4.740 0.004 0.000 0.257 14 N C -2.178 172.908 175.510 -0.707 0.000 0.970 14 N CA -2.581 50.190 53.050 -0.466 0.000 0.938 14 N CB 1.853 40.189 38.487 -0.251 0.000 1.144 14 N HN 0.370 nan 8.380 nan 0.000 0.500 15 P HA -0.110 nan 4.420 nan 0.000 0.220 15 P C 0.546 177.756 177.300 -0.150 0.000 1.148 15 P CA 1.128 64.074 63.100 -0.257 0.000 0.803 15 P CB 0.591 32.317 31.700 0.043 0.000 0.782 16 E N -0.140 119.984 120.200 -0.128 0.000 2.153 16 E HA -0.161 4.191 4.350 0.004 0.000 0.194 16 E C 1.221 177.777 176.600 -0.074 0.000 0.988 16 E CA 1.045 57.400 56.400 -0.076 0.000 0.811 16 E CB -0.226 29.439 29.700 -0.059 0.000 0.746 16 E HN 0.364 nan 8.360 nan 0.000 0.466 17 D N -0.847 119.482 120.400 -0.118 0.000 2.338 17 D HA 0.085 4.727 4.640 0.004 0.000 0.208 17 D C 1.191 177.471 176.300 -0.034 0.000 0.997 17 D CA 0.911 54.872 54.000 -0.066 0.000 0.880 17 D CB 0.332 41.098 40.800 -0.057 0.000 0.980 17 D HN 0.180 nan 8.370 nan 0.000 0.509 18 G N 1.414 110.156 108.800 -0.096 0.000 2.601 18 G HA2 -0.277 3.686 3.960 0.004 0.000 0.261 18 G HA3 -0.277 3.686 3.960 0.004 0.000 0.261 18 G C -0.470 174.564 174.900 0.224 0.000 1.289 18 G CA 0.224 45.370 45.100 0.076 0.000 0.920 18 G HN 0.295 nan 8.290 nan 0.000 0.571 19 D N 0.280 120.854 120.400 0.289 0.000 2.735 19 D HA 0.460 5.102 4.640 0.004 0.000 0.291 19 D C -0.778 175.651 176.300 0.216 0.000 1.205 19 D CA -0.844 53.355 54.000 0.333 0.000 0.777 19 D CB 0.883 42.017 40.800 0.556 0.000 1.234 19 D HN 0.104 nan 8.370 nan 0.000 0.520 20 P HA -0.082 nan 4.420 nan 0.000 0.220 20 P C 0.712 178.068 177.300 0.093 0.000 1.148 20 P CA 0.776 63.935 63.100 0.098 0.000 0.803 20 P CB 0.525 32.268 31.700 0.072 0.000 0.782 21 D N -0.454 120.008 120.400 0.104 0.000 2.264 21 D HA -0.073 4.569 4.640 0.004 0.000 0.208 21 D C 1.024 177.374 176.300 0.085 0.000 0.966 21 D CA 0.894 54.942 54.000 0.081 0.000 0.864 21 D CB -0.450 40.394 40.800 0.074 0.000 0.933 21 D HN 0.231 nan 8.370 nan 0.000 0.499 22 N N -0.445 118.332 118.700 0.129 0.000 2.273 22 N HA 0.183 4.925 4.740 0.004 0.000 0.231 22 N C 0.934 176.532 175.510 0.147 0.000 1.134 22 N CA 0.351 53.488 53.050 0.144 0.000 0.856 22 N CB 1.468 40.080 38.487 0.209 0.000 1.068 22 N HN 0.124 nan 8.380 nan 0.000 0.510 23 G N 0.184 109.043 108.800 0.098 0.000 2.143 23 G HA2 -0.257 3.705 3.960 0.004 0.000 0.249 23 G HA3 -0.257 3.705 3.960 0.004 0.000 0.249 23 G C -0.120 174.798 174.900 0.029 0.000 0.981 23 G CA -0.019 45.115 45.100 0.057 0.000 0.665 23 G HN 0.195 nan 8.290 nan 0.000 0.528 24 V N 1.597 121.536 119.914 0.043 0.000 2.318 24 V HA 0.396 4.519 4.120 0.004 0.000 0.271 24 V C 0.257 176.371 176.094 0.032 0.000 1.030 24 V CA -1.220 61.066 62.300 -0.024 0.000 0.844 24 V CB 1.096 32.840 31.823 -0.132 0.000 1.015 24 V HN 0.322 nan 8.190 nan 0.000 0.460 25 N N 6.046 124.752 118.700 0.011 0.000 2.503 25 N HA 0.356 5.099 4.740 0.004 0.000 0.267 25 N C -2.584 172.945 175.510 0.032 0.000 1.214 25 N CA -1.686 51.378 53.050 0.023 0.000 0.959 25 N CB 0.350 38.842 38.487 0.007 0.000 1.142 25 N HN 0.312 nan 8.380 nan 0.000 0.455 26 P HA 0.055 nan 4.420 nan 0.000 0.265 26 P C 0.686 177.992 177.300 0.010 0.000 1.187 26 P CA 0.788 63.895 63.100 0.012 0.000 0.766 26 P CB 0.326 32.029 31.700 0.005 0.000 0.820 27 G N 1.168 109.973 108.800 0.008 0.000 2.157 27 G HA2 -0.201 3.761 3.960 0.004 0.000 0.248 27 G HA3 -0.201 3.761 3.960 0.004 0.000 0.248 27 G C 0.129 175.044 174.900 0.025 0.000 0.979 27 G CA -0.030 45.078 45.100 0.013 0.000 0.650 27 G HN 0.602 nan 8.290 nan 0.000 0.529 28 T N 1.589 116.172 114.554 0.048 0.000 2.728 28 T HA 0.444 4.796 4.350 0.004 0.000 0.296 28 T C 0.011 174.760 174.700 0.083 0.000 0.940 28 T CA -0.175 61.941 62.100 0.027 0.000 1.013 28 T CB 1.550 70.407 68.868 -0.018 0.000 0.912 28 T HN 0.267 nan 8.240 nan 0.000 0.484 29 D N 1.440 121.857 120.400 0.029 0.000 2.443 29 D HA 0.015 4.658 4.640 0.004 0.000 0.239 29 D C 0.859 177.118 176.300 -0.068 0.000 1.136 29 D CA -0.480 53.551 54.000 0.051 0.000 0.879 29 D CB 0.384 41.196 40.800 0.019 0.000 1.195 29 D HN 0.416 nan 8.370 nan 0.000 0.443 30 F N 3.480 123.277 119.950 -0.254 0.000 2.115 30 F HA -0.266 4.263 4.527 0.003 0.000 0.300 30 F C 2.254 177.727 175.800 -0.545 0.000 1.092 30 F CA 2.128 59.734 58.000 -0.657 0.000 1.245 30 F CB -0.004 38.291 39.000 -1.176 0.000 0.995 30 F HN 0.535 nan 8.300 nan 0.000 0.481 31 K N -0.879 119.358 120.400 -0.272 0.000 2.209 31 K HA -0.174 4.149 4.320 0.004 0.000 0.204 31 K C 1.055 177.486 176.600 -0.282 0.000 1.048 31 K CA 1.883 58.029 56.287 -0.235 0.000 0.940 31 K CB -0.503 31.953 32.500 -0.075 0.000 0.729 31 K HN 0.232 nan 8.250 nan 0.000 0.451 32 D N 0.956 121.190 120.400 -0.276 0.000 2.339 32 D HA 0.141 4.783 4.640 0.004 0.000 0.217 32 D C 0.561 176.666 176.300 -0.326 0.000 1.050 32 D CA 0.088 53.946 54.000 -0.237 0.000 0.856 32 D CB 0.109 40.817 40.800 -0.155 0.000 0.922 32 D HN 0.240 nan 8.370 nan 0.000 0.518 33 I N 2.616 122.866 120.570 -0.533 0.000 2.683 33 I HA 0.007 4.180 4.170 0.004 0.000 0.286 33 I C -1.986 173.860 176.117 -0.452 0.000 1.175 33 I CA -1.473 59.442 61.300 -0.642 0.000 1.429 33 I CB 0.271 37.562 38.000 -1.183 0.000 1.371 33 I HN -0.348 nan 8.210 nan 0.000 0.569 34 P HA -0.054 nan 4.420 nan 0.000 0.264 34 P C -0.198 177.018 177.300 -0.140 0.000 1.183 34 P CA 0.135 63.135 63.100 -0.167 0.000 0.763 34 P CB 0.421 32.067 31.700 -0.089 0.000 0.807 35 D N 1.247 121.581 120.400 -0.110 0.000 2.363 35 D HA -0.093 4.550 4.640 0.004 0.000 0.226 35 D C 0.902 177.188 176.300 -0.022 0.000 1.020 35 D CA 0.836 54.783 54.000 -0.088 0.000 0.892 35 D CB -0.164 40.593 40.800 -0.072 0.000 0.900 35 D HN 0.495 nan 8.370 nan 0.000 0.531 36 D N -1.341 119.060 120.400 0.001 0.000 2.369 36 D HA -0.085 4.557 4.640 0.004 0.000 0.211 36 D C 0.557 176.888 176.300 0.053 0.000 1.077 36 D CA -0.589 53.422 54.000 0.017 0.000 0.842 36 D CB -0.703 40.099 40.800 0.003 0.000 0.947 36 D HN 0.135 nan 8.370 nan 0.000 0.509 37 W N 2.355 123.567 121.300 -0.146 0.000 2.181 37 W HA 0.338 5.000 4.660 0.003 0.000 0.335 37 W C -0.120 176.322 176.519 -0.128 0.000 1.310 37 W CA -0.217 57.034 57.345 -0.155 0.000 1.226 37 W CB 0.834 30.149 29.460 -0.242 0.000 1.155 37 W HN -0.103 nan 8.180 nan 0.000 0.565 38 V N 4.178 123.627 119.914 -0.776 0.000 3.074 38 V HA 0.433 4.555 4.120 0.004 0.000 0.314 38 V C -0.261 175.059 176.094 -1.291 0.000 1.117 38 V CA -1.898 59.967 62.300 -0.725 0.000 1.014 38 V CB 0.631 32.238 31.823 -0.360 0.000 1.057 38 V HN 0.807 nan 8.190 nan 0.000 0.438 39 C N 5.225 124.149 119.300 -0.628 0.000 2.517 39 C HA 0.285 4.747 4.460 0.004 0.000 0.403 39 C C -0.260 174.408 174.990 -0.537 0.000 1.467 39 C CA -0.032 58.731 59.018 -0.425 0.000 1.542 39 C CB 0.038 27.777 27.740 -0.002 0.000 2.482 39 C HN 0.904 nan 8.230 nan 0.000 0.610 40 P HA -0.080 nan 4.420 nan 0.000 0.225 40 P C 1.205 178.334 177.300 -0.284 0.000 1.148 40 P CA 1.472 64.320 63.100 -0.419 0.000 0.779 40 P CB 0.029 31.529 31.700 -0.333 0.000 0.780 41 L N -0.941 120.109 121.223 -0.289 0.000 2.316 41 L HA 0.072 4.415 4.340 0.004 0.000 0.207 41 L C 2.459 179.274 176.870 -0.092 0.000 1.070 41 L CA 1.260 56.024 54.840 -0.126 0.000 0.820 41 L CB -0.523 41.515 42.059 -0.035 0.000 0.992 41 L HN 0.118 nan 8.230 nan 0.000 0.466 42 C N -2.623 116.615 119.300 -0.104 0.000 3.559 42 C HA 0.588 5.050 4.460 0.004 0.000 0.314 42 C C 1.604 176.546 174.990 -0.080 0.000 1.419 42 C CA 0.033 59.009 59.018 -0.071 0.000 1.775 42 C CB 0.171 27.883 27.740 -0.047 0.000 2.430 42 C HN 0.677 nan 8.230 nan 0.000 0.686 43 G N 1.499 110.226 108.800 -0.121 0.000 2.179 43 G HA2 -0.162 3.801 3.960 0.004 0.000 0.260 43 G HA3 -0.162 3.801 3.960 0.004 0.000 0.260 43 G C 0.105 174.953 174.900 -0.087 0.000 0.977 43 G CA 0.781 45.806 45.100 -0.125 0.000 0.641 43 G HN 1.817 nan 8.290 nan 0.000 0.533 44 V N -0.583 119.306 119.914 -0.040 0.000 2.953 44 V HA 0.873 4.995 4.120 0.004 0.000 0.304 44 V C 1.248 177.389 176.094 0.078 0.000 1.073 44 V CA 0.050 62.362 62.300 0.020 0.000 1.064 44 V CB 1.215 33.061 31.823 0.040 0.000 1.047 44 V HN 1.260 nan 8.190 nan 0.000 0.478 45 G N 1.319 110.182 108.800 0.105 0.000 2.651 45 G HA2 0.250 4.212 3.960 0.004 0.000 0.260 45 G HA3 0.250 4.212 3.960 0.004 0.000 0.260 45 G C 0.436 175.528 174.900 0.320 0.000 1.216 45 G CA -0.431 44.752 45.100 0.139 0.000 0.913 45 G HN 0.923 nan 8.290 nan 0.000 0.535 46 K N -0.268 120.285 120.400 0.255 0.000 2.211 46 K HA -0.133 4.189 4.320 0.004 0.000 0.204 46 K C 1.928 178.799 176.600 0.452 0.000 1.047 46 K CA 1.592 58.075 56.287 0.327 0.000 0.935 46 K CB 0.016 32.546 32.500 0.051 0.000 0.728 46 K HN 0.658 nan 8.250 nan 0.000 0.452 47 D N 0.322 120.899 120.400 0.294 0.000 2.378 47 D HA -0.151 4.491 4.640 0.004 0.000 0.222 47 D C 1.164 177.620 176.300 0.259 0.000 0.980 47 D CA 0.821 54.968 54.000 0.245 0.000 0.907 47 D CB -0.012 40.878 40.800 0.149 0.000 0.899 47 D HN 0.051 nan 8.370 nan 0.000 0.527 48 Q N -0.715 119.281 119.800 0.327 0.000 2.247 48 Q HA 0.190 4.532 4.340 0.004 0.000 0.204 48 Q C -0.499 175.615 176.000 0.189 0.000 0.872 48 Q CA -0.155 55.773 55.803 0.208 0.000 0.951 48 Q CB 0.053 28.859 28.738 0.114 0.000 1.099 48 Q HN 0.301 nan 8.270 nan 0.000 0.501 49 F N 1.942 122.012 119.950 0.201 0.000 2.399 49 F HA 0.251 4.780 4.527 0.003 0.000 0.328 49 F C 0.753 176.629 175.800 0.127 0.000 1.084 49 F CA -0.878 57.228 58.000 0.176 0.000 1.053 49 F CB 1.062 40.186 39.000 0.206 0.000 1.209 49 F HN -0.078 nan 8.300 nan 0.000 0.502 50 E N 0.261 120.582 120.200 0.201 0.000 2.317 50 E HA 0.341 4.693 4.350 0.004 0.000 0.270 50 E C -1.317 175.171 176.600 -0.187 0.000 0.885 50 E CA -1.098 55.342 56.400 0.066 0.000 0.760 50 E CB 1.855 31.544 29.700 -0.019 0.000 1.227 50 E HN 0.532 nan 8.360 nan 0.000 0.434 51 E N 1.210 121.130 120.200 -0.466 0.000 2.502 51 E HA 0.013 4.366 4.350 0.004 0.000 0.261 51 E C -0.663 175.667 176.600 -0.451 0.000 0.974 51 E CA -0.025 55.827 56.400 -0.913 0.000 0.936 51 E CB 0.834 30.184 29.700 -0.583 0.000 0.926 51 E HN 0.268 nan 8.360 nan 0.000 0.459 52 V N 4.860 124.521 119.914 -0.422 0.000 2.408 52 V HA 0.123 4.245 4.120 0.004 0.000 0.267 52 V C 0.178 176.167 176.094 -0.176 0.000 1.047 52 V CA 0.058 62.228 62.300 -0.217 0.000 0.937 52 V CB 1.087 32.818 31.823 -0.153 0.000 0.999 52 V HN 0.709 nan 8.190 nan 0.000 0.472 53 E N 0.000 120.124 120.200 -0.126 0.000 0.000 53 E HA 0.000 4.352 4.350 0.004 0.000 0.000 53 E CA 0.000 56.347 56.400 -0.088 0.000 0.000 53 E CB 0.000 29.655 29.700 -0.074 0.000 0.000 53 E HN 0.000 nan 8.360 nan 0.000 0.000