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 2gtj_1_A DATA FIRST_RESID 1 DATA SEQUENCE EKKEQKEKEK KEQEIKKKFK LTGPIQVIHL AKACCDVKGG KNELSFKQGE DATA SEQUENCE QIEIIRITDN PEGKWLGRTA RGSYGYIKTT AVEIDYDSLK LKKDLE 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 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 1 E C 0.000 176.599 176.600 -0.002 0.000 1.382 1 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 1 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 2 K N 1.151 121.550 120.400 -0.002 0.000 2.263 2 K HA 0.108 4.426 4.320 -0.002 0.000 0.282 2 K C -0.508 176.091 176.600 -0.002 0.000 1.089 2 K CA 0.039 56.325 56.287 -0.002 0.000 0.907 2 K CB 0.187 32.685 32.500 -0.003 0.000 1.148 2 K HN 0.168 8.417 8.250 -0.002 0.000 0.470 3 K N 5.648 126.047 120.400 -0.001 0.000 2.576 3 K HA 0.124 4.444 4.320 -0.000 0.000 0.209 3 K C -0.660 175.940 176.600 0.000 0.000 1.049 3 K CA -0.384 55.903 56.287 -0.000 0.000 1.140 3 K CB 0.139 32.639 32.500 0.000 0.000 0.871 3 K HN 0.533 8.783 8.250 -0.001 0.000 0.479 4 E N 1.504 121.704 120.200 -0.000 0.000 2.232 4 E HA 0.060 4.410 4.350 0.001 0.000 0.296 4 E C -1.323 175.277 176.600 0.000 0.000 1.372 4 E CA -0.202 56.198 56.400 -0.000 0.000 1.527 4 E CB -1.291 28.408 29.700 -0.001 0.000 1.424 4 E HN 0.128 8.392 8.360 -0.001 0.095 0.485 5 Q N -1.159 118.642 119.800 0.002 0.000 2.403 5 Q HA 0.234 4.576 4.340 0.004 0.000 0.267 5 Q C -1.781 174.222 176.000 0.005 0.000 0.991 5 Q CA -0.242 55.563 55.803 0.003 0.000 0.906 5 Q CB 2.087 30.827 28.738 0.003 0.000 1.422 5 Q HN -0.520 7.681 8.270 0.002 0.070 0.400 6 K N 0.277 120.681 120.400 0.007 0.000 2.424 6 K HA 0.154 4.478 4.320 0.006 0.000 0.198 6 K C 0.123 176.728 176.600 0.009 0.000 1.190 6 K CA -0.172 56.119 56.287 0.007 0.000 0.935 6 K CB 0.926 33.431 32.500 0.008 0.000 1.087 6 K HN 0.372 8.627 8.250 0.008 0.000 0.524 7 E N -0.780 119.427 120.200 0.012 0.000 2.459 7 E HA 0.205 4.563 4.350 0.013 0.000 0.275 7 E C -1.362 175.248 176.600 0.017 0.000 0.987 7 E CA -0.748 55.661 56.400 0.015 0.000 0.828 7 E CB 1.753 31.464 29.700 0.018 0.000 1.428 7 E HN -0.686 7.681 8.360 0.012 0.000 0.457 8 K N -0.187 120.227 120.400 0.022 0.000 2.374 8 K HA 0.019 4.352 4.320 0.023 0.000 0.196 8 K C -0.759 175.869 176.600 0.046 0.000 1.023 8 K CA -0.652 55.652 56.287 0.029 0.000 1.103 8 K CB 0.707 33.224 32.500 0.028 0.000 0.848 8 K HN 0.225 8.488 8.250 0.022 0.000 0.528 9 E N -3.682 116.544 120.200 0.043 0.000 3.375 9 E HA -0.263 4.113 4.350 0.043 0.000 0.160 9 E C -1.121 175.523 176.600 0.073 0.000 1.617 9 E CA 0.643 57.076 56.400 0.056 0.000 0.787 9 E CB -1.587 28.148 29.700 0.060 0.000 1.087 9 E HN -0.117 8.175 8.360 0.033 0.088 0.375 10 K N 0.982 121.410 120.400 0.047 0.000 2.593 10 K HA 0.133 4.583 4.320 0.031 -0.112 0.208 10 K C -0.417 176.197 176.600 0.024 0.000 1.051 10 K CA -0.538 55.767 56.287 0.030 0.000 1.111 10 K CB 0.236 32.745 32.500 0.015 0.000 0.849 10 K HN 0.326 8.598 8.250 0.036 0.000 0.479 11 K N -1.051 119.372 120.400 0.038 0.000 2.404 11 K HA -0.022 4.313 4.320 0.025 0.000 0.194 11 K C 0.220 176.847 176.600 0.044 0.000 1.023 11 K CA 0.323 56.630 56.287 0.034 0.000 1.094 11 K CB -0.173 32.348 32.500 0.035 0.000 0.841 11 K HN -0.348 7.822 8.250 0.050 0.110 0.523 12 E N -0.917 119.313 120.200 0.051 0.000 2.545 12 E HA 0.027 4.427 4.350 0.083 0.000 0.271 12 E C 0.433 177.055 176.600 0.036 0.000 1.508 12 E CA -1.118 55.322 56.400 0.067 0.000 1.774 12 E CB -2.759 27.009 29.700 0.114 0.000 1.460 12 E HN 0.208 8.490 8.360 0.046 0.106 0.449 13 Q N 0.203 120.023 119.800 0.033 0.000 2.226 13 Q HA -0.391 3.951 4.340 0.002 0.000 0.204 13 Q C 1.407 177.429 176.000 0.036 0.000 0.975 13 Q CA 3.492 59.307 55.803 0.021 0.000 0.866 13 Q CB -0.211 28.538 28.738 0.019 0.000 0.915 13 Q HN -0.283 7.907 8.270 0.038 0.102 0.440 14 E N -1.809 118.431 120.200 0.067 0.000 2.204 14 E HA -0.199 4.187 4.350 0.060 0.000 0.194 14 E C 2.328 179.008 176.600 0.134 0.000 0.989 14 E CA 2.146 58.602 56.400 0.094 0.000 0.824 14 E CB -0.511 29.262 29.700 0.123 0.000 0.756 14 E HN 0.150 8.519 8.360 0.071 0.033 0.477 15 I N -3.396 117.284 120.570 0.183 0.000 2.617 15 I HA -0.213 4.301 4.170 0.574 0.000 0.256 15 I C 1.139 177.310 176.117 0.089 0.000 1.167 15 I CA 3.004 64.499 61.300 0.324 0.000 1.469 15 I CB -0.444 37.756 38.000 0.333 0.000 1.098 15 I HN -0.090 8.052 8.210 0.133 0.148 0.436 16 K N 0.357 120.763 120.400 0.011 0.000 2.062 16 K HA -0.330 3.960 4.320 -0.050 0.000 0.205 16 K C 1.839 178.435 176.600 -0.008 0.000 1.051 16 K CA 3.884 60.155 56.287 -0.026 0.000 0.941 16 K CB -0.423 32.052 32.500 -0.042 0.000 0.719 16 K HN -0.724 7.398 8.250 0.020 0.139 0.440 17 K N -1.631 118.761 120.400 -0.013 0.000 2.314 17 K HA -0.100 4.209 4.320 -0.019 0.000 0.198 17 K C 1.689 178.251 176.600 -0.062 0.000 1.045 17 K CA 1.484 57.756 56.287 -0.025 0.000 0.988 17 K CB -0.067 32.424 32.500 -0.016 0.000 0.783 17 K HN -0.793 7.456 8.250 -0.002 0.000 0.484 18 K N -1.319 119.012 120.400 -0.114 0.000 2.044 18 K HA -0.146 4.053 4.320 -0.201 0.000 0.204 18 K C 1.479 177.919 176.600 -0.267 0.000 1.049 18 K CA 2.366 58.491 56.287 -0.270 0.000 0.945 18 K CB 0.054 32.200 32.500 -0.589 0.000 0.724 18 K HN -0.537 7.514 8.250 -0.078 0.152 0.440 19 F N -2.438 117.315 119.950 -0.328 0.000 2.530 19 F HA 0.039 4.456 4.527 -0.184 0.000 0.292 19 F C -1.536 174.214 175.800 -0.084 0.000 1.109 19 F CA 0.368 58.261 58.000 -0.178 0.000 1.450 19 F CB 1.920 40.884 39.000 -0.061 0.000 1.114 19 F HN -0.289 7.981 8.300 -0.050 0.000 0.560 20 K N -0.859 119.624 120.400 0.138 0.000 6.195 20 K HA -0.275 4.257 4.320 0.046 -0.185 0.682 20 K C -1.553 175.143 176.600 0.159 0.000 1.565 20 K CA 0.575 56.915 56.287 0.088 0.000 1.637 20 K CB -1.786 30.725 32.500 0.020 0.000 1.930 20 K HN -0.439 7.864 8.250 0.089 0.000 0.344 21 L N 3.344 124.621 121.223 0.090 0.000 2.362 21 L HA 0.235 4.645 4.340 0.117 0.000 0.204 21 L C 1.452 178.338 176.870 0.026 0.000 1.060 21 L CA 0.688 55.563 54.840 0.057 0.000 0.827 21 L CB 0.267 42.307 42.059 -0.032 0.000 1.027 21 L HN 0.101 8.359 8.230 0.046 0.000 0.474 22 T N -4.961 109.596 114.554 0.006 0.000 13.302 22 T HA -0.459 3.887 4.350 -0.006 0.000 0.419 22 T C 0.887 175.581 174.700 -0.011 0.000 1.442 22 T CA 2.120 64.220 62.100 -0.001 0.000 2.360 22 T CB -1.670 67.203 68.868 0.007 0.000 2.805 22 T HN 0.113 8.354 8.240 0.002 0.000 0.605 23 G N 3.367 112.162 108.800 -0.008 0.000 2.522 23 G HA2 0.432 4.383 3.960 -0.015 0.000 0.318 23 G HA3 0.432 4.387 3.960 -0.007 0.000 0.318 23 G C -2.743 172.145 174.900 -0.019 0.000 1.192 23 G CA -1.482 43.611 45.100 -0.012 0.000 0.988 23 G HN -0.275 7.983 8.290 0.001 0.033 0.480 24 P HA 0.206 4.602 4.420 -0.041 0.000 0.271 24 P C -0.723 176.570 177.300 -0.012 0.000 1.216 24 P CA -0.268 62.814 63.100 -0.029 0.000 0.771 24 P CB 1.082 32.763 31.700 -0.033 0.000 0.864 25 I N -0.881 119.683 120.570 -0.010 0.000 3.540 25 I HA 0.373 4.535 4.170 -0.015 0.000 0.288 25 I C -0.904 175.207 176.117 -0.010 0.000 1.169 25 I CA -1.625 59.666 61.300 -0.015 0.000 1.038 25 I CB 0.967 38.949 38.000 -0.029 0.000 1.338 25 I HN -0.349 7.855 8.210 -0.010 0.000 0.507 26 Q N -0.169 119.614 119.800 -0.029 0.000 2.180 26 Q HA 0.194 4.524 4.340 -0.018 0.000 0.241 26 Q C 0.054 176.018 176.000 -0.061 0.000 0.970 26 Q CA -1.572 54.209 55.803 -0.035 0.000 0.919 26 Q CB 1.679 30.392 28.738 -0.042 0.000 1.222 26 Q HN -0.223 8.024 8.270 -0.038 0.000 0.482 27 V N 0.536 120.408 119.914 -0.071 0.000 2.617 27 V HA -0.356 3.822 4.120 -0.098 -0.117 0.304 27 V C -0.156 175.849 176.094 -0.148 0.000 1.040 27 V CA 0.654 62.894 62.300 -0.100 0.000 1.149 27 V CB 0.219 31.986 31.823 -0.094 0.000 0.914 27 V HN 0.210 8.364 8.190 -0.059 0.000 0.487 28 I N 5.854 126.307 120.570 -0.195 0.000 2.585 28 I HA -0.053 3.922 4.170 -0.324 0.000 0.254 28 I C -0.769 175.027 176.117 -0.535 0.000 1.129 28 I CA 0.427 61.521 61.300 -0.343 0.000 1.455 28 I CB 0.478 38.286 38.000 -0.321 0.000 1.111 28 I HN 0.658 8.769 8.210 -0.166 0.000 0.433 29 H N -6.417 112.562 119.070 -0.151 0.000 3.037 29 H HA 0.167 4.646 4.556 -0.128 0.000 0.336 29 H C -2.315 172.918 175.328 -0.159 0.000 1.323 29 H CA -1.030 54.922 56.048 -0.160 0.000 1.159 29 H CB 3.972 33.601 29.762 -0.222 0.000 1.882 29 H HN -0.820 7.374 8.280 -0.143 0.000 0.535 30 L N 1.813 123.042 121.223 0.010 0.000 2.265 30 L HA 0.444 4.860 4.340 -0.073 -0.120 0.289 30 L C -0.355 176.461 176.870 -0.089 0.000 1.033 30 L CA -0.192 54.615 54.840 -0.055 0.000 0.814 30 L CB 0.399 42.428 42.059 -0.049 0.000 1.203 30 L HN 0.542 8.799 8.230 0.046 0.000 0.423 31 A N 5.388 128.140 122.820 -0.112 0.000 2.279 31 A HA 0.449 4.791 4.320 -0.141 -0.107 0.303 31 A C -1.772 175.740 177.584 -0.121 0.000 1.108 31 A CA -1.692 50.269 52.037 -0.127 0.000 0.830 31 A CB 2.366 21.297 19.000 -0.115 0.000 1.106 31 A HN 1.063 9.042 8.150 -0.113 0.103 0.493 32 K N 0.348 120.686 120.400 -0.102 0.000 2.206 32 K HA 0.349 4.617 4.320 -0.087 0.000 0.264 32 K C -1.300 175.237 176.600 -0.104 0.000 0.967 32 K CA -1.888 54.350 56.287 -0.083 0.000 0.844 32 K CB 2.969 35.445 32.500 -0.040 0.000 1.099 32 K HN 0.783 8.859 8.250 -0.092 0.119 0.441 33 A N 6.989 129.733 122.820 -0.127 0.000 2.515 33 A HA -0.104 4.031 4.320 -0.309 0.000 0.263 33 A C 0.368 177.983 177.584 0.053 0.000 1.096 33 A CA 0.590 52.560 52.037 -0.111 0.000 0.769 33 A CB -0.497 18.530 19.000 0.045 0.000 1.040 33 A HN 0.730 8.813 8.150 -0.112 0.000 0.505 34 C N 4.839 124.188 119.300 0.081 0.000 2.500 34 C HA -0.018 4.481 4.460 0.064 0.000 0.273 34 C C -0.775 174.289 174.990 0.123 0.000 1.428 34 C CA 1.193 60.266 59.018 0.091 0.000 1.766 34 C CB 0.323 28.110 27.740 0.079 0.000 1.817 34 C HN 0.477 8.642 8.230 0.060 0.101 0.543 35 C N -2.407 117.017 119.300 0.207 0.000 3.320 35 C HA 0.284 4.805 4.460 0.101 0.000 0.335 35 C C -2.022 173.074 174.990 0.177 0.000 1.430 35 C CA -2.589 56.522 59.018 0.155 0.000 1.271 35 C CB 2.948 30.752 27.740 0.107 0.000 1.609 35 C HN -0.579 7.782 8.230 0.321 0.061 0.457 36 D N 0.257 120.680 120.400 0.039 0.000 2.454 36 D HA 0.209 5.048 4.640 -0.032 -0.218 0.225 36 D C -1.397 174.784 176.300 -0.197 0.000 1.081 36 D CA -0.626 53.341 54.000 -0.054 0.000 0.864 36 D CB -0.203 40.585 40.800 -0.019 0.000 1.040 36 D HN -0.113 8.272 8.370 0.025 0.000 0.517 37 V N 0.840 120.474 119.914 -0.467 0.000 2.919 37 V HA 0.390 4.349 4.120 -0.269 0.000 0.316 37 V C -0.714 175.130 176.094 -0.417 0.000 1.077 37 V CA -3.259 58.764 62.300 -0.463 0.000 0.977 37 V CB 3.807 35.269 31.823 -0.602 0.000 1.039 37 V HN 0.204 7.958 8.190 -0.727 0.000 0.441 38 K N 2.979 123.226 120.400 -0.255 0.000 2.455 38 K HA 0.242 4.446 4.320 -0.194 0.000 0.206 38 K C -0.273 176.242 176.600 -0.142 0.000 1.027 38 K CA -0.349 55.833 56.287 -0.175 0.000 1.113 38 K CB -0.570 31.867 32.500 -0.104 0.000 0.850 38 K HN 0.654 8.780 8.250 -0.207 0.000 0.503 39 G N 0.122 108.817 108.800 -0.174 0.000 2.452 39 G HA2 -0.323 3.610 3.960 -0.103 0.000 0.275 39 G HA3 -0.323 3.632 3.960 -0.081 -0.044 0.275 39 G C -0.835 174.034 174.900 -0.052 0.000 1.131 39 G CA -0.112 44.927 45.100 -0.101 0.000 1.031 39 G HN -0.306 7.760 8.290 -0.260 0.068 0.511 40 G N -1.106 107.665 108.800 -0.048 0.000 2.389 40 G HA2 0.228 4.182 3.960 -0.010 0.000 0.328 40 G HA3 0.228 4.173 3.960 -0.025 0.000 0.328 40 G C -0.740 174.169 174.900 0.016 0.000 1.133 40 G CA -1.107 43.983 45.100 -0.017 0.000 0.891 40 G HN -0.148 8.098 8.290 -0.073 0.000 0.485 41 K N 0.247 120.666 120.400 0.031 0.000 3.129 41 K HA -0.454 3.896 4.320 0.049 0.000 0.273 41 K C -1.172 175.491 176.600 0.104 0.000 1.123 41 K CA 0.342 56.661 56.287 0.054 0.000 0.800 41 K CB -1.774 30.751 32.500 0.043 0.000 1.238 41 K HN 0.420 8.684 8.250 0.023 0.000 0.492 42 N N -4.522 114.247 118.700 0.115 0.000 2.522 42 N HA -0.408 4.415 4.740 0.140 0.000 0.281 42 N C -2.175 173.448 175.510 0.189 0.000 1.267 42 N CA 0.589 53.761 53.050 0.203 0.000 0.675 42 N CB -0.135 38.565 38.487 0.354 0.000 0.890 42 N HN 0.067 8.474 8.380 0.075 0.018 0.542 43 E N -2.477 117.739 120.200 0.026 0.000 2.446 43 E HA 0.454 5.030 4.350 -0.015 -0.235 0.269 43 E C -1.603 174.941 176.600 -0.095 0.000 0.977 43 E CA -2.113 54.276 56.400 -0.018 0.000 0.854 43 E CB 3.753 33.473 29.700 0.033 0.000 1.545 43 E HN -0.559 7.803 8.360 0.003 0.000 0.448 44 L N -0.724 120.504 121.223 0.008 0.000 2.343 44 L HA 0.164 4.492 4.340 -0.020 0.000 0.275 44 L C -1.186 175.692 176.870 0.014 0.000 1.056 44 L CA -1.155 53.732 54.840 0.078 0.000 0.804 44 L CB 1.779 44.006 42.059 0.280 0.000 1.203 44 L HN -0.003 8.297 8.230 0.116 0.000 0.440 45 S N 4.214 119.912 115.700 -0.002 0.000 2.430 45 S HA 0.160 4.600 4.470 -0.294 -0.147 0.289 45 S C -1.185 173.430 174.600 0.024 0.000 1.143 45 S CA 0.088 58.219 58.200 -0.115 0.000 1.067 45 S CB -0.006 63.156 63.200 -0.063 0.000 0.964 45 S HN 0.092 8.418 8.310 0.026 0.000 0.485 46 F N -0.058 119.877 119.950 -0.025 0.000 2.668 46 F HA 0.484 5.172 4.527 -0.025 -0.176 0.309 46 F C -2.450 173.341 175.800 -0.014 0.000 1.117 46 F CA -2.205 55.782 58.000 -0.022 0.000 0.951 46 F CB 2.200 41.187 39.000 -0.022 0.000 1.323 46 F HN 0.472 8.388 8.300 -0.640 0.000 0.451 47 K N -0.127 120.411 120.400 0.231 0.000 2.156 47 K HA 0.350 4.717 4.320 0.078 0.000 0.254 47 K C -0.622 176.088 176.600 0.183 0.000 0.950 47 K CA -2.490 53.879 56.287 0.137 0.000 0.849 47 K CB 1.891 34.432 32.500 0.069 0.000 1.100 47 K HN 0.048 8.718 8.250 0.240 -0.276 0.434 48 Q N 2.743 122.624 119.800 0.136 0.000 2.339 48 Q HA -0.443 4.233 4.340 0.151 -0.246 0.308 48 Q C 1.226 177.269 176.000 0.073 0.000 1.097 48 Q CA 2.077 57.948 55.803 0.112 0.000 1.007 48 Q CB -0.924 27.858 28.738 0.074 0.000 1.051 48 Q HN 0.522 8.850 8.270 0.098 0.000 0.381 49 G N 6.626 115.460 108.800 0.057 0.000 2.136 49 G HA2 -0.368 3.600 3.960 0.013 0.000 0.242 49 G HA3 -0.368 3.607 3.960 0.025 0.000 0.242 49 G C -0.352 174.559 174.900 0.018 0.000 0.989 49 G CA 0.428 45.544 45.100 0.026 0.000 0.682 49 G HN 0.913 9.119 8.290 0.065 0.124 0.522 50 E N 0.452 120.671 120.200 0.032 0.000 2.150 50 E HA -0.292 4.072 4.350 0.023 0.000 0.193 50 E C 0.399 176.989 176.600 -0.016 0.000 0.985 50 E CA 0.978 57.392 56.400 0.023 0.000 0.814 50 E CB 0.678 30.416 29.700 0.063 0.000 0.752 50 E HN -0.219 8.132 8.360 0.062 0.047 0.466 51 Q N -3.549 116.223 119.800 -0.047 0.000 3.001 51 Q HA -0.358 4.131 4.340 -0.090 -0.203 0.109 51 Q C -2.148 173.789 176.000 -0.106 0.000 1.575 51 Q CA 0.619 56.378 55.803 -0.075 0.000 0.345 51 Q CB -0.662 28.045 28.738 -0.052 0.000 0.591 51 Q HN -0.081 8.127 8.270 -0.046 0.034 0.321 52 I N 3.651 124.132 120.570 -0.148 0.000 3.002 52 I HA 0.560 4.732 4.170 -0.159 -0.097 0.310 52 I C -1.098 174.931 176.117 -0.146 0.000 1.087 52 I CA -1.872 59.321 61.300 -0.178 0.000 1.017 52 I CB 4.256 42.082 38.000 -0.291 0.000 1.226 52 I HN 0.832 8.832 8.210 -0.144 0.124 0.443 53 E N 0.580 120.691 120.200 -0.149 0.000 2.187 53 E HA 0.553 4.969 4.350 -0.111 -0.133 0.268 53 E C -1.347 175.175 176.600 -0.129 0.000 0.896 53 E CA -1.520 54.803 56.400 -0.130 0.000 0.766 53 E CB 3.263 32.886 29.700 -0.130 0.000 1.142 53 E HN 0.678 8.830 8.360 -0.168 0.107 0.408 54 I N 5.822 126.319 120.570 -0.122 0.000 2.342 54 I HA 0.273 4.530 4.170 -0.109 -0.152 0.291 54 I C -1.307 174.727 176.117 -0.139 0.000 1.010 54 I CA -1.609 59.609 61.300 -0.137 0.000 1.308 54 I CB 2.107 39.978 38.000 -0.214 0.000 1.400 54 I HN 0.885 8.922 8.210 -0.111 0.107 0.488 55 I N 6.637 127.135 120.570 -0.120 0.000 3.345 55 I HA 0.455 4.562 4.170 -0.105 0.000 0.258 55 I C -0.588 175.449 176.117 -0.134 0.000 1.134 55 I CA -0.238 61.002 61.300 -0.099 0.000 1.457 55 I CB 0.881 38.879 38.000 -0.003 0.000 1.425 55 I HN 0.624 8.768 8.210 -0.111 0.000 0.461 56 R N 1.133 121.510 120.500 -0.205 0.000 2.393 56 R HA 0.266 4.554 4.340 -0.088 0.000 0.315 56 R C -1.007 175.252 176.300 -0.067 0.000 0.952 56 R CA -1.166 54.824 56.100 -0.183 0.000 0.842 56 R CB 1.545 31.653 30.300 -0.320 0.000 1.163 56 R HN -0.851 7.267 8.270 -0.254 0.000 0.450 57 I N 0.859 121.443 120.570 0.025 0.000 4.244 57 I HA 0.309 4.653 4.170 0.291 0.000 0.318 57 I C -0.979 175.283 176.117 0.243 0.000 1.282 57 I CA -0.344 61.007 61.300 0.086 0.000 1.276 57 I CB 1.086 38.903 38.000 -0.305 0.000 1.183 57 I HN 0.371 8.573 8.210 -0.014 0.000 0.431 58 T N -1.345 113.313 114.554 0.172 0.000 2.856 58 T HA 0.015 4.450 4.350 0.142 0.000 0.292 58 T C -0.139 174.677 174.700 0.193 0.000 0.980 58 T CA 0.457 62.648 62.100 0.152 0.000 1.091 58 T CB 0.713 69.631 68.868 0.084 0.000 0.936 58 T HN -0.616 7.692 8.240 0.113 0.000 0.503 59 D N 2.678 123.155 120.400 0.128 0.000 2.907 59 D HA -0.319 4.346 4.640 0.041 0.000 0.226 59 D C -1.168 175.134 176.300 0.004 0.000 1.141 59 D CA 0.813 54.856 54.000 0.072 0.000 0.779 59 D CB -0.411 40.432 40.800 0.071 0.000 1.095 59 D HN 0.508 8.946 8.370 0.112 0.000 0.430 60 N N -2.595 116.098 118.700 -0.013 0.000 2.468 60 N HA -0.052 4.133 4.740 -0.926 0.000 0.265 60 N C -0.629 174.693 175.510 -0.313 0.000 1.199 60 N CA -0.544 52.287 53.050 -0.366 0.000 0.928 60 N CB 0.042 38.470 38.487 -0.098 0.000 1.059 60 N HN -0.529 7.885 8.380 0.105 0.029 0.467 61 P HA 0.108 4.427 4.420 -0.168 0.000 0.226 61 P C -0.448 176.736 177.300 -0.194 0.000 1.161 61 P CA 1.193 64.141 63.100 -0.252 0.000 0.804 61 P CB 0.546 32.094 31.700 -0.254 0.000 0.829 62 E N -3.372 116.690 120.200 -0.230 0.000 2.489 62 E HA 0.059 4.347 4.350 -0.103 0.000 0.204 62 E C 0.624 177.170 176.600 -0.089 0.000 1.006 62 E CA -0.196 56.126 56.400 -0.131 0.000 0.936 62 E CB 0.189 29.823 29.700 -0.111 0.000 1.002 62 E HN -0.040 8.107 8.360 -0.354 0.000 0.488 63 G N -0.276 108.467 108.800 -0.095 0.000 2.234 63 G HA2 -0.360 3.733 3.960 -0.035 0.000 0.235 63 G HA3 -0.360 3.563 3.960 -0.062 0.000 0.235 63 G C -0.738 174.124 174.900 -0.064 0.000 0.997 63 G CA 0.111 45.176 45.100 -0.059 0.000 0.623 63 G HN -0.313 7.919 8.290 -0.145 -0.029 0.514 64 K N 0.084 120.478 120.400 -0.010 0.000 2.090 64 K HA 0.066 4.321 4.320 -0.108 0.000 0.250 64 K C -1.155 175.687 176.600 0.405 0.000 1.004 64 K CA -0.328 56.005 56.287 0.077 0.000 0.919 64 K CB 1.238 33.839 32.500 0.168 0.000 1.045 64 K HN -0.558 7.580 8.250 -0.030 0.094 0.471 65 W N -2.580 118.935 121.300 0.357 0.000 2.415 65 W HA 0.138 5.121 4.660 0.539 0.000 0.355 65 W C -0.838 175.885 176.519 0.341 0.000 1.161 65 W CA -2.813 54.766 57.345 0.390 0.000 1.315 65 W CB 1.722 31.282 29.460 0.168 0.000 1.261 65 W HN 0.447 8.816 8.180 0.315 0.000 0.636 66 L N 2.094 123.419 121.223 0.170 0.000 2.264 66 L HA 0.394 4.828 4.340 0.156 0.000 0.287 66 L C -1.931 174.944 176.870 0.009 0.000 1.039 66 L CA -1.678 53.099 54.840 -0.105 0.000 0.829 66 L CB 1.537 43.142 42.059 -0.757 0.000 1.211 66 L HN 0.524 8.796 8.230 0.071 0.000 0.427 67 G N 4.200 113.039 108.800 0.065 0.000 2.416 67 G HA2 0.636 4.772 3.960 -0.061 0.000 0.329 67 G HA3 0.636 4.574 3.960 -0.036 0.000 0.329 67 G C -2.799 172.036 174.900 -0.108 0.000 1.173 67 G CA -1.496 43.586 45.100 -0.030 0.000 0.929 67 G HN -0.136 8.227 8.290 0.122 0.000 0.475 68 R N 1.736 122.100 120.500 -0.226 0.000 2.711 68 R HA 1.177 5.591 4.340 -0.416 -0.323 0.284 68 R C -0.674 175.473 176.300 -0.255 0.000 0.968 68 R CA -2.338 53.524 56.100 -0.395 0.000 0.924 68 R CB 4.175 34.050 30.300 -0.710 0.000 1.162 68 R HN 0.851 8.891 8.270 -0.195 0.113 0.465 69 T N 4.328 118.749 114.554 -0.222 0.000 2.934 69 T HA 0.331 4.613 4.350 -0.112 0.000 0.283 69 T C 0.696 175.315 174.700 -0.136 0.000 1.005 69 T CA -0.336 61.686 62.100 -0.130 0.000 1.041 69 T CB 1.670 70.501 68.868 -0.062 0.000 1.042 69 T HN 0.230 8.308 8.240 -0.270 0.000 0.505 70 A N 5.131 127.896 122.820 -0.091 0.000 1.997 70 A HA -0.312 3.955 4.320 -0.089 0.000 0.221 70 A C 0.187 177.729 177.584 -0.070 0.000 1.172 70 A CA 2.951 54.942 52.037 -0.077 0.000 0.645 70 A CB -0.317 18.653 19.000 -0.051 0.000 0.813 70 A HN 0.790 8.897 8.150 -0.072 0.000 0.454 71 R N -4.726 115.738 120.500 -0.061 0.000 2.323 71 R HA -0.126 4.193 4.340 -0.034 0.000 0.198 71 R C 0.382 176.650 176.300 -0.054 0.000 0.988 71 R CA -0.400 55.674 56.100 -0.044 0.000 1.041 71 R CB -0.367 29.917 30.300 -0.026 0.000 0.926 71 R HN -0.323 7.892 8.270 -0.056 0.022 0.476 72 G N 2.355 111.089 108.800 -0.111 0.000 2.788 72 G HA2 -0.302 3.506 3.960 -0.309 0.000 0.249 72 G HA3 -0.302 3.617 3.960 -0.069 0.000 0.249 72 G C -1.232 173.606 174.900 -0.102 0.000 1.008 72 G CA 0.319 45.328 45.100 -0.152 0.000 1.220 72 G HN 0.185 8.187 8.290 -0.135 0.207 0.506 73 S N 1.771 117.349 115.700 -0.204 0.000 2.603 73 S HA 0.123 4.636 4.470 0.070 0.000 0.274 73 S C -2.095 172.416 174.600 -0.149 0.000 1.168 73 S CA -1.179 56.983 58.200 -0.064 0.000 0.963 73 S CB 2.770 65.946 63.200 -0.040 0.000 1.078 73 S HN -0.170 7.903 8.310 -0.396 0.000 0.477 74 Y N 3.501 123.769 120.300 -0.053 0.000 2.464 74 Y HA 0.427 5.156 4.550 -0.065 -0.218 0.326 74 Y C 0.080 175.820 175.900 -0.267 0.000 0.969 74 Y CA -0.791 57.264 58.100 -0.075 0.000 1.270 74 Y CB 1.088 39.554 38.460 0.010 0.000 1.103 74 Y HN 0.399 8.834 8.280 0.257 0.000 0.491 75 G N -0.039 108.644 108.800 -0.194 0.000 3.233 75 G HA2 0.149 3.598 3.960 -0.853 0.000 0.234 75 G HA3 0.149 3.994 3.960 -0.237 -0.027 0.234 75 G C -1.627 172.844 174.900 -0.715 0.000 1.137 75 G CA -1.044 43.745 45.100 -0.518 0.000 0.763 75 G HN 0.155 8.399 8.290 -0.076 0.000 0.549 76 Y N -5.649 114.788 120.300 0.230 0.000 2.945 76 Y HA -0.556 4.361 4.550 0.282 -0.198 0.161 76 Y C -0.883 175.179 175.900 0.271 0.000 1.672 76 Y CA -1.177 57.101 58.100 0.296 0.000 0.920 76 Y CB -3.475 35.244 38.460 0.431 0.000 1.489 76 Y HN -0.762 7.412 8.280 -0.067 0.066 0.354 77 I N -3.583 117.169 120.570 0.303 0.000 2.752 77 I HA 0.014 4.365 4.170 0.303 0.000 0.287 77 I C -0.868 175.379 176.117 0.217 0.000 1.188 77 I CA -0.648 60.815 61.300 0.272 0.000 1.427 77 I CB 0.208 38.337 38.000 0.215 0.000 1.365 77 I HN -0.566 7.818 8.210 0.290 0.000 0.585 78 K N 3.593 124.091 120.400 0.162 0.000 2.338 78 K HA 0.057 4.382 4.320 0.008 0.000 0.290 78 K C 1.453 178.029 176.600 -0.042 0.000 1.069 78 K CA -0.144 56.169 56.287 0.045 0.000 0.941 78 K CB -0.739 31.786 32.500 0.042 0.000 1.023 78 K HN 0.037 8.412 8.250 0.208 0.000 0.477 79 T N 4.174 118.567 114.554 -0.269 0.000 2.718 79 T HA -0.509 3.485 4.350 -0.592 0.000 0.266 79 T C 1.850 176.361 174.700 -0.314 0.000 1.033 79 T CA 3.731 65.448 62.100 -0.638 0.000 1.151 79 T CB -0.487 67.575 68.868 -1.342 0.000 0.853 79 T HN 0.491 8.575 8.240 -0.259 0.000 0.466 80 T N 1.758 116.202 114.554 -0.183 0.000 3.007 80 T HA -0.221 4.082 4.350 -0.078 0.000 0.270 80 T C 0.772 175.483 174.700 0.019 0.000 1.107 80 T CA 2.034 64.092 62.100 -0.071 0.000 1.118 80 T CB -0.434 68.404 68.868 -0.051 0.000 0.889 80 T HN -0.126 7.970 8.240 -0.190 0.030 0.506 81 A N 0.235 123.100 122.820 0.075 0.000 2.218 81 A HA 0.044 4.468 4.320 0.172 0.000 0.209 81 A C -1.382 176.301 177.584 0.166 0.000 1.168 81 A CA 0.394 52.554 52.037 0.205 0.000 0.804 81 A CB 1.067 20.311 19.000 0.407 0.000 0.834 81 A HN 0.406 8.402 8.150 0.051 0.185 0.482 82 V N -8.114 111.837 119.914 0.061 0.000 3.160 82 V HA 0.869 5.192 4.120 -0.025 -0.218 0.310 82 V C -2.129 174.009 176.094 0.074 0.000 1.181 82 V CA -3.008 59.296 62.300 0.007 0.000 1.047 82 V CB 3.734 35.521 31.823 -0.060 0.000 1.068 82 V HN -0.661 7.391 8.190 0.050 0.167 0.441 83 E N -0.990 119.236 120.200 0.043 0.000 2.244 83 E HA 0.341 4.765 4.350 0.122 0.000 0.260 83 E C -1.161 175.400 176.600 -0.064 0.000 0.884 83 E CA -1.759 54.671 56.400 0.050 0.000 0.777 83 E CB 3.023 32.757 29.700 0.057 0.000 1.197 83 E HN 0.266 8.621 8.360 -0.009 0.000 0.416 84 I N 1.101 121.562 120.570 -0.182 0.000 2.519 84 I HA 0.052 4.078 4.170 -0.239 0.000 0.287 84 I C -1.194 174.565 176.117 -0.595 0.000 1.047 84 I CA -0.887 60.183 61.300 -0.384 0.000 1.381 84 I CB 0.875 38.576 38.000 -0.499 0.000 1.417 84 I HN 0.047 8.193 8.210 -0.108 0.000 0.540 85 D N 6.044 126.206 120.400 -0.397 0.000 2.358 85 D HA -0.141 4.374 4.640 -0.209 0.000 0.258 85 D C -1.032 174.959 176.300 -0.515 0.000 1.223 85 D CA 0.169 53.985 54.000 -0.306 0.000 0.886 85 D CB 0.785 41.511 40.800 -0.123 0.000 1.120 85 D HN -0.204 7.892 8.370 -0.270 0.111 0.482 86 Y N 3.112 123.261 120.300 -0.251 0.000 2.326 86 Y HA -0.105 4.101 4.550 -0.574 0.000 0.333 86 Y C 0.648 176.440 175.900 -0.180 0.000 1.240 86 Y CA 1.214 59.130 58.100 -0.308 0.000 1.365 86 Y CB 1.013 39.376 38.460 -0.160 0.000 1.289 86 Y HN 0.064 8.326 8.280 -0.030 0.000 0.548 87 D N 0.639 121.067 120.400 0.047 0.000 4.626 87 D HA -0.364 4.365 4.640 0.149 0.000 0.155 87 D C 0.059 176.511 176.300 0.253 0.000 0.760 87 D CA 2.234 56.315 54.000 0.134 0.000 1.697 87 D CB -0.409 40.443 40.800 0.086 0.000 1.012 87 D HN 0.201 8.584 8.370 0.022 0.000 0.496 88 S N -1.431 114.378 115.700 0.183 0.000 7.281 88 S HA -0.020 4.627 4.470 0.295 0.000 0.048 88 S C -1.523 173.123 174.600 0.078 0.000 1.495 88 S CA 0.970 59.269 58.200 0.165 0.000 1.013 88 S CB 0.055 63.295 63.200 0.067 0.000 1.073 88 S HN -0.115 8.263 8.310 0.114 0.000 0.541 89 L N -2.280 118.970 121.223 0.045 0.000 1.998 89 L HA 0.186 4.541 4.340 0.024 0.000 0.194 89 L C -1.155 175.728 176.870 0.022 0.000 1.198 89 L CA 0.859 55.714 54.840 0.024 0.000 1.134 89 L CB 2.024 44.088 42.059 0.008 0.000 2.366 89 L HN -0.119 8.138 8.230 0.045 0.000 0.504 90 K N -1.562 118.850 120.400 0.019 0.000 2.950 90 K HA 0.114 4.446 4.320 0.021 0.000 0.199 90 K C -1.030 175.581 176.600 0.018 0.000 1.144 90 K CA -0.668 55.630 56.287 0.017 0.000 0.983 90 K CB 0.687 33.193 32.500 0.009 0.000 1.187 90 K HN -0.552 7.707 8.250 0.016 0.000 0.595 91 L N 0.612 121.853 121.223 0.031 0.000 2.217 91 L HA -0.178 4.175 4.340 0.021 0.000 0.211 91 L C 0.175 177.058 176.870 0.022 0.000 1.107 91 L CA 1.499 56.357 54.840 0.031 0.000 0.783 91 L CB 0.855 42.946 42.059 0.055 0.000 0.919 91 L HN 0.408 9.085 8.230 0.041 -0.422 0.442 92 K N -0.155 120.258 120.400 0.021 0.000 2.299 92 K HA 0.037 4.365 4.320 0.013 0.000 0.268 92 K C -1.130 175.476 176.600 0.011 0.000 1.075 92 K CA -0.277 56.019 56.287 0.015 0.000 0.936 92 K CB -0.734 31.775 32.500 0.014 0.000 1.228 92 K HN -0.227 8.024 8.250 0.025 0.013 0.454 93 K N 5.561 125.966 120.400 0.007 0.000 2.540 93 K HA 0.267 4.591 4.320 0.005 0.000 0.218 93 K C -0.922 175.680 176.600 0.003 0.000 1.017 93 K CA -0.463 55.827 56.287 0.005 0.000 1.029 93 K CB -0.255 32.247 32.500 0.003 0.000 1.348 93 K HN 0.235 8.489 8.250 0.007 0.000 0.508 94 D N 4.431 124.833 120.400 0.004 0.000 2.434 94 D HA -0.003 4.639 4.640 0.002 0.000 0.232 94 D C -0.590 175.711 176.300 0.002 0.000 1.166 94 D CA 0.110 54.112 54.000 0.003 0.000 0.830 94 D CB -0.188 40.613 40.800 0.003 0.000 0.960 94 D HN 0.508 8.881 8.370 0.004 0.000 0.497 95 L N -3.217 118.007 121.223 0.001 0.000 4.089 95 L HA -0.272 4.069 4.340 0.000 0.000 0.408 95 L C -0.652 176.219 176.870 0.001 0.000 1.184 95 L CA 1.506 56.347 54.840 0.001 0.000 0.947 95 L CB -1.562 40.497 42.059 0.000 0.000 2.066 95 L HN -0.043 8.044 8.230 0.002 0.144 0.851 96 E N 0.000 120.201 120.200 0.002 0.000 2.725 96 E HA 0.000 4.351 4.350 0.001 0.000 0.291 96 E CA 0.000 56.401 56.400 0.002 0.000 0.976 96 E CB 0.000 29.701 29.700 0.003 0.000 0.812 96 E HN 0.000 8.329 8.360 0.002 0.032 0.440