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 2cj3_1_A DATA FIRST_RESID 1 DATA SEQUENCE ETYTVKLGSD KGLLVFEPAK LTIKPGDTVE FLNNKVPPHN VVFDAALNPA DATA SEQUENCE KSADLAKSLS HKQLLMSPGQ STSTTFPADA PAGEYTFYCE PHRGAGMVGK DATA SEQUENCE ITVAG 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 4.189 4.350 -0.268 0.000 0.291 1 E C 0.000 176.375 176.600 -0.375 0.000 1.382 1 E CA 0.000 56.220 56.400 -0.300 0.000 0.976 1 E CB 0.000 29.452 29.700 -0.413 0.000 0.812 2 T N 4.255 118.542 114.554 -0.445 0.000 2.770 2 T HA 0.739 5.166 4.350 -0.224 -0.211 0.283 2 T C -0.598 173.821 174.700 -0.468 0.000 0.988 2 T CA -0.466 61.438 62.100 -0.327 0.000 0.957 2 T CB 0.692 69.454 68.868 -0.177 0.000 0.930 2 T HN 0.348 8.331 8.240 -0.429 0.000 0.443 3 Y N 6.294 126.535 120.300 -0.099 0.000 2.487 3 Y HA 0.235 4.736 4.550 -0.082 0.000 0.337 3 Y C -0.880 174.934 175.900 -0.144 0.000 1.076 3 Y CA -1.207 56.829 58.100 -0.107 0.000 1.115 3 Y CB 4.166 42.555 38.460 -0.118 0.000 1.235 3 Y HN 0.732 9.001 8.280 -0.017 0.000 0.468 4 T N 3.826 118.411 114.554 0.050 0.000 2.797 4 T HA 0.551 5.027 4.350 -0.088 -0.178 0.279 4 T C -0.700 173.986 174.700 -0.023 0.000 0.991 4 T CA -0.716 61.367 62.100 -0.028 0.000 0.979 4 T CB 1.137 70.003 68.868 -0.003 0.000 0.943 4 T HN 0.156 8.455 8.240 0.099 0.000 0.444 5 V N 7.784 127.649 119.914 -0.082 0.000 2.409 5 V HA 0.161 4.471 4.120 0.085 -0.138 0.291 5 V C -1.473 174.720 176.094 0.165 0.000 1.020 5 V CA -1.505 60.827 62.300 0.053 0.000 0.848 5 V CB 2.053 33.902 31.823 0.044 0.000 0.990 5 V HN 1.072 9.156 8.190 -0.177 0.000 0.430 6 K N 6.667 127.166 120.400 0.164 0.000 2.249 6 K HA 0.281 4.845 4.320 0.136 -0.162 0.280 6 K C -0.564 176.133 176.600 0.162 0.000 1.033 6 K CA -0.706 55.666 56.287 0.143 0.000 0.946 6 K CB 1.177 33.727 32.500 0.083 0.000 1.005 6 K HN 0.415 8.751 8.250 0.143 0.000 0.469 7 L N 2.756 124.034 121.223 0.091 0.000 2.268 7 L HA -0.011 4.177 4.340 -0.253 0.000 0.289 7 L C -0.575 176.103 176.870 -0.319 0.000 1.064 7 L CA -0.586 54.141 54.840 -0.187 0.000 0.824 7 L CB -0.930 41.042 42.059 -0.146 0.000 1.202 7 L HN 0.214 8.512 8.230 0.114 0.000 0.433 8 G N 3.826 112.411 108.800 -0.359 0.000 3.190 8 G HA2 -0.351 3.763 3.960 -0.062 0.000 0.686 8 G HA3 -0.351 3.726 3.960 -0.199 -0.236 0.686 8 G C -0.821 174.044 174.900 -0.059 0.000 1.033 8 G CA -0.570 44.430 45.100 -0.167 0.000 0.797 8 G HN 0.143 8.191 8.290 -0.404 0.000 0.567 9 S N 1.112 116.784 115.700 -0.047 0.000 2.608 9 S HA 0.024 4.630 4.470 0.000 -0.136 0.261 9 S C 1.519 176.120 174.600 0.000 0.000 1.314 9 S CA -0.468 57.724 58.200 -0.012 0.000 0.992 9 S CB 2.445 65.637 63.200 -0.013 0.000 0.935 9 S HN -0.327 7.944 8.310 -0.064 0.000 0.564 10 D N 1.273 121.678 120.400 0.009 0.000 2.218 10 D HA -0.151 4.498 4.640 0.015 0.000 0.204 10 D C 1.040 177.344 176.300 0.006 0.000 0.976 10 D CA 2.795 56.802 54.000 0.011 0.000 0.853 10 D CB -0.338 40.470 40.800 0.013 0.000 0.939 10 D HN 0.157 8.676 8.370 0.011 -0.142 0.481 11 K N -3.401 117.000 120.400 0.001 0.000 2.432 11 K HA -0.035 4.285 4.320 -0.001 0.000 0.196 11 K C 0.571 177.167 176.600 -0.008 0.000 1.038 11 K CA -0.058 56.227 56.287 -0.003 0.000 0.986 11 K CB -0.091 32.407 32.500 -0.005 0.000 0.782 11 K HN -0.458 7.767 8.250 -0.000 0.025 0.485 12 G N -1.614 107.180 108.800 -0.010 0.000 2.130 12 G HA2 -0.373 3.579 3.960 -0.014 0.000 0.216 12 G HA3 -0.373 3.582 3.960 -0.008 0.000 0.216 12 G C -0.521 174.357 174.900 -0.036 0.000 0.999 12 G CA 0.015 45.106 45.100 -0.016 0.000 0.686 12 G HN -0.318 7.798 8.290 -0.009 0.168 0.515 13 L N 0.142 121.338 121.223 -0.044 0.000 2.399 13 L HA 0.150 4.450 4.340 -0.067 0.000 0.266 13 L C 0.759 177.563 176.870 -0.110 0.000 1.114 13 L CA -0.936 53.864 54.840 -0.066 0.000 0.804 13 L CB 1.165 43.194 42.059 -0.050 0.000 1.146 13 L HN -0.474 7.734 8.230 -0.036 0.000 0.451 14 L N 3.530 124.666 121.223 -0.146 0.000 2.391 14 L HA -0.044 4.144 4.340 -0.254 0.000 0.249 14 L C -1.211 175.535 176.870 -0.207 0.000 1.308 14 L CA -0.069 54.636 54.840 -0.225 0.000 1.209 14 L CB -1.968 39.918 42.059 -0.289 0.000 1.401 14 L HN 0.335 8.489 8.230 -0.127 0.000 0.416 15 V N -6.964 112.811 119.914 -0.232 0.000 3.159 15 V HA 0.413 4.401 4.120 -0.220 0.000 0.308 15 V C -1.659 174.259 176.094 -0.293 0.000 1.190 15 V CA -3.721 58.454 62.300 -0.208 0.000 1.037 15 V CB 3.604 35.391 31.823 -0.060 0.000 1.060 15 V HN -0.507 7.503 8.190 -0.227 0.044 0.437 16 F N 0.037 119.985 119.950 -0.004 0.000 2.412 16 F HA 0.414 5.152 4.527 0.056 -0.178 0.348 16 F C 0.163 175.994 175.800 0.051 0.000 1.102 16 F CA 0.240 58.276 58.000 0.060 0.000 1.196 16 F CB 1.118 40.216 39.000 0.163 0.000 1.144 16 F HN 0.376 8.697 8.300 0.034 0.000 0.541 17 E N 3.235 123.576 120.200 0.235 0.000 2.235 17 E HA 0.438 4.864 4.350 0.127 0.000 0.252 17 E C -2.181 174.501 176.600 0.137 0.000 0.886 17 E CA -3.981 52.504 56.400 0.141 0.000 0.767 17 E CB 2.776 32.523 29.700 0.077 0.000 1.205 17 E HN 0.395 8.904 8.360 0.250 0.000 0.421 18 P HA 0.220 4.695 4.420 0.093 0.000 0.276 18 P C -1.826 175.574 177.300 0.166 0.000 1.261 18 P CA -0.120 63.044 63.100 0.107 0.000 0.800 18 P CB 1.596 33.331 31.700 0.057 0.000 1.066 19 A N -3.176 119.723 122.820 0.133 0.000 2.220 19 A HA 0.041 4.492 4.320 0.219 0.000 0.211 19 A C -0.777 176.844 177.584 0.062 0.000 1.176 19 A CA 1.130 53.249 52.037 0.137 0.000 0.834 19 A CB 0.433 19.497 19.000 0.106 0.000 0.868 19 A HN 0.265 8.472 8.150 0.096 0.000 0.488 20 K N -2.279 118.155 120.400 0.057 0.000 2.427 20 K HA 0.996 5.608 4.320 0.056 -0.258 0.252 20 K C -1.259 175.346 176.600 0.008 0.000 0.931 20 K CA -1.821 54.489 56.287 0.037 0.000 0.793 20 K CB 3.031 35.540 32.500 0.015 0.000 1.211 20 K HN -0.647 7.635 8.250 0.054 0.000 0.426 21 L N 4.264 125.480 121.223 -0.012 0.000 2.482 21 L HA 0.399 4.649 4.340 -0.151 0.000 0.263 21 L C -2.397 174.379 176.870 -0.157 0.000 0.957 21 L CA -0.508 54.256 54.840 -0.125 0.000 0.836 21 L CB 4.006 45.969 42.059 -0.161 0.000 1.324 21 L HN 0.231 8.475 8.230 0.023 0.000 0.406 22 T N 8.030 122.452 114.554 -0.220 0.000 2.795 22 T HA 0.784 5.235 4.350 -0.157 -0.196 0.282 22 T C -0.519 173.995 174.700 -0.309 0.000 0.980 22 T CA -0.257 61.724 62.100 -0.199 0.000 1.012 22 T CB 0.470 69.265 68.868 -0.122 0.000 0.936 22 T HN -0.005 8.090 8.240 -0.242 0.000 0.457 23 I N 0.462 120.871 120.570 -0.268 0.000 3.322 23 I HA 0.589 4.647 4.170 -0.187 0.000 0.313 23 I C -2.522 173.505 176.117 -0.149 0.000 1.129 23 I CA -2.545 58.614 61.300 -0.235 0.000 0.963 23 I CB 4.497 42.303 38.000 -0.325 0.000 1.273 23 I HN 0.882 8.948 8.210 -0.239 0.000 0.473 24 K N -0.320 120.034 120.400 -0.078 0.000 2.166 24 K HA 0.994 5.516 4.320 -0.055 -0.235 0.245 24 K C -1.935 174.621 176.600 -0.074 0.000 0.967 24 K CA -3.792 52.463 56.287 -0.053 0.000 0.863 24 K CB 0.903 33.401 32.500 -0.004 0.000 1.107 24 K HN -0.068 8.508 8.250 -0.022 -0.339 0.436 25 P HA -0.304 4.126 4.420 0.015 0.000 0.266 25 P C 0.277 177.592 177.300 0.024 0.000 1.195 25 P CA 1.364 64.469 63.100 0.009 0.000 0.768 25 P CB -0.141 31.579 31.700 0.033 0.000 0.838 26 G N 3.657 112.493 108.800 0.060 0.000 2.199 26 G HA2 -0.473 3.506 3.960 0.031 0.000 0.254 26 G HA3 -0.473 3.658 3.960 0.057 -0.136 0.254 26 G C -0.484 174.444 174.900 0.046 0.000 0.982 26 G CA -0.154 44.975 45.100 0.050 0.000 0.632 26 G HN 0.094 8.446 8.290 0.103 0.000 0.529 27 D N 2.156 122.581 120.400 0.041 0.000 2.344 27 D HA 0.111 4.841 4.640 0.015 -0.081 0.244 27 D C -0.695 175.657 176.300 0.087 0.000 1.134 27 D CA 0.660 54.685 54.000 0.041 0.000 0.930 27 D CB 1.154 41.999 40.800 0.076 0.000 1.175 27 D HN -0.545 7.776 8.370 0.022 0.061 0.437 28 T N 2.715 117.302 114.554 0.054 0.000 2.823 28 T HA 0.502 5.102 4.350 0.122 -0.177 0.279 28 T C -0.820 173.909 174.700 0.049 0.000 0.998 28 T CA -0.269 61.870 62.100 0.065 0.000 0.994 28 T CB 1.430 70.302 68.868 0.007 0.000 0.960 28 T HN 0.203 8.446 8.240 0.005 0.000 0.448 29 V N 6.596 126.531 119.914 0.035 0.000 2.347 29 V HA 0.453 4.671 4.120 -0.126 -0.173 0.280 29 V C -1.779 174.117 176.094 -0.330 0.000 1.021 29 V CA -1.511 60.683 62.300 -0.176 0.000 0.847 29 V CB 0.931 32.577 31.823 -0.296 0.000 0.990 29 V HN 0.876 9.132 8.190 0.109 0.000 0.444 30 E N 7.489 127.508 120.200 -0.302 0.000 2.227 30 E HA 0.384 4.773 4.350 -0.136 -0.121 0.282 30 E C -1.584 174.808 176.600 -0.347 0.000 1.015 30 E CA -1.645 54.624 56.400 -0.218 0.000 0.823 30 E CB 2.564 32.207 29.700 -0.094 0.000 1.081 30 E HN 0.848 9.070 8.360 -0.230 0.000 0.396 31 F N 5.407 125.364 119.950 0.013 0.000 2.361 31 F HA 0.542 5.321 4.527 0.083 -0.202 0.364 31 F C -1.099 174.728 175.800 0.044 0.000 1.117 31 F CA -1.272 56.758 58.000 0.050 0.000 1.071 31 F CB 1.649 40.680 39.000 0.053 0.000 1.188 31 F HN 0.943 9.318 8.300 0.124 0.000 0.464 32 L N 4.418 125.757 121.223 0.194 0.000 2.287 32 L HA 0.414 4.821 4.340 0.112 0.000 0.287 32 L C -1.645 175.311 176.870 0.143 0.000 1.022 32 L CA -1.576 53.341 54.840 0.128 0.000 0.814 32 L CB 2.958 45.064 42.059 0.078 0.000 1.217 32 L HN 0.515 8.860 8.230 0.191 0.000 0.420 33 N N 7.054 125.838 118.700 0.139 0.000 2.438 33 N HA -0.147 4.714 4.740 0.203 0.000 0.267 33 N C -0.842 174.744 175.510 0.127 0.000 1.222 33 N CA 0.884 54.032 53.050 0.164 0.000 0.930 33 N CB 0.827 39.406 38.487 0.154 0.000 1.083 33 N HN 0.394 8.849 8.380 0.124 0.000 0.476 34 N N 7.941 126.717 118.700 0.128 0.000 2.765 34 N HA 0.353 5.138 4.740 0.075 0.000 0.230 34 N C -0.484 175.080 175.510 0.090 0.000 1.022 34 N CA 0.975 54.078 53.050 0.087 0.000 1.106 34 N CB 2.595 41.118 38.487 0.060 0.000 1.527 34 N HN 0.063 8.531 8.380 0.147 0.000 0.507 35 K N -1.906 118.562 120.400 0.113 0.000 2.509 35 K HA 0.325 4.694 4.320 0.081 0.000 0.266 35 K C -1.378 175.329 176.600 0.177 0.000 0.987 35 K CA -1.190 55.157 56.287 0.101 0.000 0.868 35 K CB 3.696 36.226 32.500 0.050 0.000 1.421 35 K HN -0.532 7.791 8.250 0.122 0.000 0.444 36 V N -5.968 113.994 119.914 0.080 0.000 5.691 36 V HA -0.393 3.724 4.120 -0.004 0.000 0.288 36 V C -2.524 173.521 176.094 -0.081 0.000 0.615 36 V CA 0.205 62.520 62.300 0.024 0.000 0.619 36 V CB -1.885 29.928 31.823 -0.017 0.000 0.296 36 V HN 0.367 8.586 8.190 0.049 0.000 0.834 37 P HA 0.279 4.152 4.420 -0.911 0.000 0.275 37 P C -1.877 175.292 177.300 -0.218 0.000 1.266 37 P CA -1.346 61.539 63.100 -0.359 0.000 0.793 37 P CB -0.128 31.514 31.700 -0.097 0.000 1.074 38 P HA 0.351 4.833 4.420 -0.199 -0.181 0.281 38 P C -1.616 175.436 177.300 -0.413 0.000 1.249 38 P CA -0.501 62.453 63.100 -0.244 0.000 0.810 38 P CB 2.102 33.734 31.700 -0.112 0.000 1.008 39 H N -1.364 117.749 119.070 0.072 0.000 2.895 39 H HA 0.522 5.116 4.556 0.065 0.000 0.373 39 H C -1.018 174.345 175.328 0.059 0.000 1.174 39 H CA -1.015 55.079 56.048 0.075 0.000 1.144 39 H CB 5.058 34.876 29.762 0.094 0.000 1.793 39 H HN -0.185 8.093 8.280 -0.005 0.000 0.551 40 N N -0.537 118.284 118.700 0.202 0.000 3.102 40 N HA 0.126 4.948 4.740 0.137 0.000 0.299 40 N C -2.064 173.528 175.510 0.136 0.000 1.482 40 N CA -1.266 51.868 53.050 0.141 0.000 0.785 40 N CB 2.680 41.222 38.487 0.091 0.000 1.680 40 N HN -0.070 8.435 8.380 0.207 0.000 0.594 41 V N -1.924 118.010 119.914 0.033 0.000 2.462 41 V HA 0.175 4.394 4.120 -0.036 -0.121 0.288 41 V C -1.779 174.214 176.094 -0.168 0.000 1.020 41 V CA -0.161 62.062 62.300 -0.128 0.000 0.857 41 V CB 1.403 32.917 31.823 -0.515 0.000 1.013 41 V HN 0.106 8.322 8.190 0.044 0.000 0.431 42 V N 7.468 127.213 119.914 -0.282 0.000 2.409 42 V HA 0.266 4.282 4.120 -0.174 0.000 0.291 42 V C -1.570 174.174 176.094 -0.583 0.000 1.020 42 V CA -1.118 60.965 62.300 -0.363 0.000 0.848 42 V CB 1.830 33.423 31.823 -0.383 0.000 0.990 42 V HN 0.697 8.707 8.190 -0.300 0.000 0.430 43 F N 7.238 127.028 119.950 -0.266 0.000 2.412 43 F HA -0.046 4.587 4.527 -0.043 -0.132 0.348 43 F C 0.351 176.089 175.800 -0.104 0.000 1.102 43 F CA 0.768 58.697 58.000 -0.117 0.000 1.196 43 F CB 1.394 40.376 39.000 -0.030 0.000 1.144 43 F HN 0.278 8.686 8.300 0.181 0.000 0.541 44 D N 3.665 124.142 120.400 0.128 0.000 2.390 44 D HA -0.086 4.682 4.640 0.213 0.000 0.249 44 D C 0.578 176.977 176.300 0.165 0.000 1.144 44 D CA 0.391 54.508 54.000 0.194 0.000 0.880 44 D CB 1.802 42.755 40.800 0.254 0.000 1.182 44 D HN -0.131 8.328 8.370 0.148 0.000 0.451 45 A N 5.511 128.410 122.820 0.131 0.000 2.067 45 A HA -0.187 4.182 4.320 0.082 0.000 0.219 45 A C 0.032 177.656 177.584 0.066 0.000 1.158 45 A CA 2.077 54.167 52.037 0.087 0.000 0.661 45 A CB 0.317 19.359 19.000 0.070 0.000 0.801 45 A HN 0.555 8.790 8.150 0.141 0.000 0.452 46 A N -4.394 118.469 122.820 0.072 0.000 1.993 46 A HA 0.045 4.383 4.320 0.030 0.000 0.207 46 A C 0.917 178.521 177.584 0.033 0.000 1.224 46 A CA 0.853 52.916 52.037 0.044 0.000 0.749 46 A CB 1.017 20.042 19.000 0.042 0.000 0.884 46 A HN -0.432 8.040 8.150 0.092 -0.266 0.467 47 L N 0.576 121.835 121.223 0.059 0.000 2.873 47 L HA 0.062 4.414 4.340 0.019 0.000 0.236 47 L C -2.074 174.807 176.870 0.019 0.000 1.375 47 L CA -1.299 53.569 54.840 0.046 0.000 1.239 47 L CB -2.430 39.677 42.059 0.082 0.000 1.603 47 L HN -0.603 7.922 8.230 0.089 -0.241 0.430 48 N N -2.320 116.342 118.700 -0.062 0.000 2.321 48 N HA 0.750 5.461 4.740 -0.410 -0.217 0.290 48 N C -1.070 174.278 175.510 -0.270 0.000 1.212 48 N CA -2.533 50.351 53.050 -0.277 0.000 0.767 48 N CB 1.051 39.407 38.487 -0.219 0.000 1.494 48 N HN -0.646 7.624 8.380 -0.043 0.084 0.479 49 P HA -0.177 4.152 4.420 -0.151 0.000 0.220 49 P C -0.951 176.287 177.300 -0.102 0.000 1.148 49 P CA 2.332 65.312 63.100 -0.200 0.000 0.803 49 P CB -0.178 31.415 31.700 -0.179 0.000 0.782 50 A N -4.905 117.860 122.820 -0.091 0.000 2.238 50 A HA 0.019 4.323 4.320 -0.025 0.000 0.210 50 A C -0.930 176.637 177.584 -0.028 0.000 1.179 50 A CA -0.608 51.407 52.037 -0.036 0.000 0.827 50 A CB 0.597 19.591 19.000 -0.011 0.000 0.856 50 A HN -0.618 7.563 8.150 -0.125 -0.105 0.488 51 K N -3.594 116.783 120.400 -0.039 0.000 3.078 51 K HA -0.489 3.960 4.320 -0.014 -0.137 0.261 51 K C -1.314 175.284 176.600 -0.003 0.000 0.947 51 K CA 0.824 57.101 56.287 -0.016 0.000 0.702 51 K CB -2.857 29.637 32.500 -0.010 0.000 1.318 51 K HN -0.327 7.753 8.250 -0.061 0.134 0.473 52 S N -1.650 114.049 115.700 -0.002 0.000 2.474 52 S HA 0.263 4.736 4.470 0.004 0.000 0.321 52 S C -0.003 174.604 174.600 0.012 0.000 1.080 52 S CA -1.527 56.675 58.200 0.004 0.000 1.106 52 S CB 0.946 64.147 63.200 0.002 0.000 0.984 52 S HN -0.625 7.970 8.310 -0.008 -0.289 0.464 53 A N 8.136 130.964 122.820 0.013 0.000 1.902 53 A HA -0.306 4.031 4.320 0.028 0.000 0.217 53 A C 1.188 178.773 177.584 0.002 0.000 1.181 53 A CA 3.319 55.366 52.037 0.017 0.000 0.623 53 A CB -0.417 18.593 19.000 0.017 0.000 0.818 53 A HN 0.822 8.979 8.150 0.011 0.000 0.443 54 D N -0.954 119.441 120.400 -0.008 0.000 2.117 54 D HA -0.237 4.387 4.640 -0.026 0.000 0.197 54 D C 2.098 178.373 176.300 -0.042 0.000 0.987 54 D CA 2.918 56.904 54.000 -0.023 0.000 0.829 54 D CB -0.375 40.413 40.800 -0.021 0.000 0.961 54 D HN -0.239 8.128 8.370 -0.004 0.000 0.460 55 L N 0.016 121.220 121.223 -0.032 0.000 1.989 55 L HA -0.313 3.984 4.340 -0.073 0.000 0.211 55 L C 1.402 178.218 176.870 -0.089 0.000 1.071 55 L CA 2.810 57.620 54.840 -0.049 0.000 0.749 55 L CB -0.417 41.645 42.059 0.006 0.000 0.890 55 L HN -0.581 7.639 8.230 -0.017 0.000 0.431 56 A N -2.575 120.229 122.820 -0.027 0.000 1.908 56 A HA -0.391 3.922 4.320 -0.013 0.000 0.218 56 A C 2.385 179.935 177.584 -0.058 0.000 1.181 56 A CA 3.173 55.210 52.037 -0.000 0.000 0.627 56 A CB -0.814 18.240 19.000 0.090 0.000 0.818 56 A HN -0.525 7.626 8.150 0.002 0.000 0.445 57 K N -1.935 118.432 120.400 -0.055 0.000 2.063 57 K HA -0.317 3.967 4.320 -0.060 0.000 0.208 57 K C 2.455 178.967 176.600 -0.146 0.000 1.048 57 K CA 3.128 59.370 56.287 -0.076 0.000 0.928 57 K CB -0.001 32.469 32.500 -0.050 0.000 0.713 57 K HN -0.123 8.105 8.250 -0.037 0.000 0.442 58 S N -1.264 114.334 115.700 -0.170 0.000 2.423 58 S HA -0.146 4.217 4.470 -0.179 0.000 0.231 58 S C 1.324 175.721 174.600 -0.339 0.000 1.014 58 S CA 2.498 60.570 58.200 -0.214 0.000 0.965 58 S CB -0.395 62.695 63.200 -0.183 0.000 0.785 58 S HN -0.415 7.807 8.310 -0.147 0.000 0.495 59 L N -2.519 118.428 121.223 -0.459 0.000 2.529 59 L HA 0.075 3.999 4.340 -0.693 0.000 0.223 59 L C -0.042 176.499 176.870 -0.548 0.000 1.113 59 L CA -0.454 53.953 54.840 -0.722 0.000 0.861 59 L CB 0.383 41.632 42.059 -1.352 0.000 1.012 59 L HN -0.739 7.215 8.230 -0.411 0.029 0.461 60 S N -2.174 113.300 115.700 -0.377 0.000 2.646 60 S HA 0.106 4.637 4.470 -0.036 -0.083 0.276 60 S C -1.006 173.214 174.600 -0.634 0.000 1.222 60 S CA -0.189 57.859 58.200 -0.253 0.000 1.014 60 S CB 1.600 64.755 63.200 -0.076 0.000 0.991 60 S HN -0.800 7.260 8.310 -0.332 0.051 0.533 61 H N 1.931 120.986 119.070 -0.026 0.000 2.854 61 H HA 0.344 4.894 4.556 -0.010 0.000 0.275 61 H C -0.262 175.057 175.328 -0.016 0.000 1.198 61 H CA -0.647 55.388 56.048 -0.021 0.000 1.489 61 H CB 1.102 30.852 29.762 -0.020 0.000 1.519 61 H HN 0.619 8.854 8.280 -0.074 0.000 0.503 62 K N 1.964 122.397 120.400 0.055 0.000 2.228 62 K HA -0.070 4.273 4.320 0.038 0.000 0.202 62 K C 0.341 176.973 176.600 0.053 0.000 1.051 62 K CA 1.339 57.652 56.287 0.042 0.000 0.960 62 K CB 0.263 32.777 32.500 0.022 0.000 0.743 62 K HN 0.377 8.645 8.250 0.031 0.000 0.458 63 Q N -1.068 118.770 119.800 0.063 0.000 2.337 63 Q HA -0.208 4.155 4.340 0.040 0.000 0.270 63 Q C -1.523 174.511 176.000 0.057 0.000 1.002 63 Q CA -0.025 55.809 55.803 0.053 0.000 0.888 63 Q CB 0.625 29.394 28.738 0.052 0.000 1.222 63 Q HN -0.221 8.093 8.270 0.073 0.000 0.400 64 L N 1.604 122.850 121.223 0.039 0.000 2.416 64 L HA -0.107 4.409 4.340 0.049 -0.146 0.272 64 L C 0.378 177.273 176.870 0.042 0.000 1.161 64 L CA -0.182 54.680 54.840 0.036 0.000 0.845 64 L CB 0.631 42.693 42.059 0.006 0.000 1.119 64 L HN 0.044 8.292 8.230 0.029 0.000 0.464 65 L N 2.988 124.248 121.223 0.061 0.000 2.265 65 L HA 0.109 4.480 4.340 0.051 0.000 0.288 65 L C -0.619 176.275 176.870 0.041 0.000 1.058 65 L CA -0.350 54.529 54.840 0.064 0.000 0.809 65 L CB 0.213 42.334 42.059 0.103 0.000 1.179 65 L HN 0.650 8.929 8.230 0.081 0.000 0.429 66 M N 2.638 122.254 119.600 0.026 0.000 2.534 66 M HA 0.043 4.516 4.480 -0.011 0.000 0.263 66 M C 0.526 176.833 176.300 0.011 0.000 1.152 66 M CA 0.517 55.821 55.300 0.006 0.000 1.145 66 M CB 0.827 33.429 32.600 0.004 0.000 1.333 66 M HN 0.168 8.718 8.290 0.029 -0.243 0.477 67 S N -0.173 115.542 115.700 0.026 0.000 2.482 67 S HA 0.548 5.032 4.470 0.022 0.000 0.303 67 S C -2.460 172.167 174.600 0.045 0.000 1.091 67 S CA -1.839 56.378 58.200 0.028 0.000 1.057 67 S CB 1.021 64.235 63.200 0.023 0.000 1.031 67 S HN 0.134 8.867 8.310 0.033 -0.404 0.485 68 P HA -0.439 4.145 4.420 0.073 -0.120 0.265 68 P C 0.581 177.909 177.300 0.047 0.000 1.193 68 P CA 0.768 63.901 63.100 0.055 0.000 0.765 68 P CB -0.057 31.670 31.700 0.044 0.000 0.823 69 G N 4.201 113.032 108.800 0.053 0.000 2.258 69 G HA2 -0.395 3.586 3.960 0.035 0.000 0.233 69 G HA3 -0.395 3.591 3.960 0.042 0.000 0.233 69 G C -0.105 174.821 174.900 0.043 0.000 1.006 69 G CA -0.261 44.865 45.100 0.043 0.000 0.620 69 G HN 0.383 8.711 8.290 0.064 0.000 0.511 70 Q N 0.988 120.818 119.800 0.049 0.000 2.421 70 Q HA 0.016 4.378 4.340 0.036 0.000 0.255 70 Q C -0.995 175.039 176.000 0.057 0.000 1.013 70 Q CA 0.750 56.581 55.803 0.046 0.000 0.895 70 Q CB 0.994 29.761 28.738 0.048 0.000 1.271 70 Q HN -0.493 7.748 8.270 0.053 0.061 0.460 71 S N -0.152 115.572 115.700 0.041 0.000 2.588 71 S HA 1.010 5.687 4.470 0.074 -0.162 0.275 71 S C -1.154 173.447 174.600 0.001 0.000 1.130 71 S CA -1.232 56.995 58.200 0.044 0.000 0.855 71 S CB 3.682 66.903 63.200 0.035 0.000 1.116 71 S HN 0.119 8.447 8.310 0.029 0.000 0.472 72 T N -0.157 114.385 114.554 -0.020 0.000 2.883 72 T HA 0.434 4.701 4.350 -0.138 0.000 0.296 72 T C -2.494 172.144 174.700 -0.103 0.000 1.117 72 T CA -2.164 59.830 62.100 -0.178 0.000 1.006 72 T CB 1.562 70.138 68.868 -0.487 0.000 1.191 72 T HN 0.199 8.466 8.240 0.046 0.000 0.508 73 S N 2.313 117.935 115.700 -0.131 0.000 2.549 73 S HA 0.803 5.495 4.470 0.121 -0.149 0.280 73 S C -0.514 174.228 174.600 0.237 0.000 1.109 73 S CA -0.934 57.302 58.200 0.060 0.000 0.905 73 S CB 3.523 66.736 63.200 0.023 0.000 1.081 73 S HN -0.157 8.050 8.310 -0.172 0.000 0.477 74 T N 5.297 120.041 114.554 0.317 0.000 2.786 74 T HA 0.304 4.771 4.350 0.194 0.000 0.283 74 T C -0.939 173.829 174.700 0.114 0.000 0.992 74 T CA -0.167 62.071 62.100 0.229 0.000 0.954 74 T CB 2.253 71.257 68.868 0.226 0.000 0.934 74 T HN 0.664 9.070 8.240 0.276 0.000 0.440 75 T N 9.192 123.766 114.554 0.033 0.000 2.733 75 T HA 0.244 4.806 4.350 0.124 -0.138 0.294 75 T C -0.740 173.961 174.700 0.002 0.000 0.956 75 T CA 0.020 62.154 62.100 0.058 0.000 0.987 75 T CB 0.362 69.246 68.868 0.027 0.000 0.920 75 T HN 0.384 8.628 8.240 0.006 0.000 0.470 76 F N 8.202 128.088 119.950 -0.108 0.000 2.471 76 F HA 0.066 4.475 4.527 -0.196 0.000 0.353 76 F C -1.649 174.090 175.800 -0.102 0.000 1.113 76 F CA -0.699 57.208 58.000 -0.155 0.000 1.262 76 F CB 0.567 39.447 39.000 -0.200 0.000 1.146 76 F HN 0.206 8.760 8.300 0.424 0.000 0.578 77 P HA -0.118 4.297 4.420 -0.008 0.000 0.267 77 P C -0.487 176.845 177.300 0.053 0.000 1.195 77 P CA 0.310 63.416 63.100 0.011 0.000 0.773 77 P CB 0.584 32.279 31.700 -0.009 0.000 0.837 78 A N -0.010 122.829 122.820 0.032 0.000 2.067 78 A HA -0.208 4.134 4.320 0.035 0.000 0.219 78 A C -0.191 177.415 177.584 0.036 0.000 1.158 78 A CA 1.986 54.042 52.037 0.031 0.000 0.661 78 A CB 0.030 19.041 19.000 0.018 0.000 0.801 78 A HN 0.280 8.442 8.150 0.019 0.000 0.452 79 D N -4.758 115.665 120.400 0.039 0.000 2.643 79 D HA -0.029 4.637 4.640 0.044 0.000 0.244 79 D C -0.651 175.691 176.300 0.071 0.000 1.257 79 D CA -1.631 52.397 54.000 0.045 0.000 0.831 79 D CB -1.246 39.572 40.800 0.031 0.000 1.043 79 D HN -0.393 7.973 8.370 0.034 0.024 0.488 80 A N 1.361 124.240 122.820 0.098 0.000 2.546 80 A HA -0.041 4.378 4.320 0.166 0.000 0.243 80 A C -1.312 176.384 177.584 0.188 0.000 1.063 80 A CA -0.869 51.270 52.037 0.170 0.000 0.757 80 A CB -0.526 18.613 19.000 0.231 0.000 0.991 80 A HN -0.736 7.322 8.150 0.092 0.148 0.503 81 P HA -0.098 4.392 4.420 0.116 0.000 0.268 81 P C -1.398 176.031 177.300 0.215 0.000 1.205 81 P CA -0.424 62.776 63.100 0.166 0.000 0.771 81 P CB 0.701 32.465 31.700 0.107 0.000 0.858 82 A N 0.929 123.826 122.820 0.129 0.000 2.445 82 A HA -0.253 4.273 4.320 0.146 -0.119 0.242 82 A C -0.285 177.363 177.584 0.106 0.000 1.075 82 A CA 0.326 52.434 52.037 0.119 0.000 0.777 82 A CB 0.603 19.641 19.000 0.064 0.000 1.013 82 A HN 0.129 8.335 8.150 0.093 0.000 0.493 83 G N 1.994 110.870 108.800 0.126 0.000 2.298 83 G HA2 -0.204 3.762 3.960 0.011 0.000 0.309 83 G HA3 -0.204 3.789 3.960 0.055 0.000 0.309 83 G C -2.984 171.990 174.900 0.123 0.000 1.279 83 G CA -0.630 44.510 45.100 0.068 0.000 1.042 83 G HN -0.009 8.371 8.290 0.150 0.000 0.480 84 E N 0.273 120.489 120.200 0.027 0.000 2.191 84 E HA 0.463 5.089 4.350 0.228 -0.139 0.278 84 E C -1.145 175.487 176.600 0.054 0.000 0.972 84 E CA -0.699 55.771 56.400 0.117 0.000 0.804 84 E CB 1.948 31.691 29.700 0.071 0.000 1.110 84 E HN -0.017 8.323 8.360 -0.033 0.000 0.394 85 Y N 3.414 123.848 120.300 0.223 0.000 2.376 85 Y HA 0.444 5.336 4.550 0.312 -0.154 0.326 85 Y C -0.351 175.775 175.900 0.377 0.000 0.970 85 Y CA -1.615 56.702 58.100 0.361 0.000 1.248 85 Y CB 1.417 40.209 38.460 0.554 0.000 1.117 85 Y HN 0.866 9.477 8.280 0.553 0.000 0.476 86 T N 6.703 121.468 114.554 0.351 0.000 2.856 86 T HA 0.492 5.060 4.350 0.098 -0.159 0.292 86 T C -0.868 173.911 174.700 0.131 0.000 0.980 86 T CA 0.332 62.538 62.100 0.177 0.000 1.091 86 T CB 0.698 69.634 68.868 0.114 0.000 0.936 86 T HN 0.133 8.543 8.240 0.283 0.000 0.503 87 F N 2.728 122.530 119.950 -0.247 0.000 2.643 87 F HA 1.030 5.294 4.527 -0.675 -0.141 0.314 87 F C -3.124 172.509 175.800 -0.278 0.000 1.096 87 F CA -2.574 55.052 58.000 -0.624 0.000 0.953 87 F CB 3.862 42.003 39.000 -1.431 0.000 1.345 87 F HN 0.263 8.255 8.300 -0.514 0.000 0.468 88 Y N -5.828 114.462 120.300 -0.017 0.000 2.656 88 Y HA 0.542 5.353 4.550 0.279 -0.095 0.334 88 Y C -2.580 173.503 175.900 0.306 0.000 1.179 88 Y CA -2.420 55.775 58.100 0.158 0.000 1.050 88 Y CB 1.440 39.937 38.460 0.062 0.000 1.308 88 Y HN 0.465 8.386 8.280 -0.600 0.000 0.456 89 C N 2.044 121.683 119.300 0.565 0.000 2.307 89 C HA 0.563 5.498 4.460 0.319 -0.283 0.340 89 C C 0.731 175.913 174.990 0.320 0.000 1.275 89 C CA -2.038 57.196 59.018 0.360 0.000 1.811 89 C CB 0.902 28.773 27.740 0.218 0.000 2.372 89 C HN 0.241 8.794 8.230 0.539 0.000 0.531 90 E N 6.484 126.836 120.200 0.252 0.000 2.031 90 E HA -0.226 4.285 4.350 0.269 0.000 0.193 90 E C 0.205 176.820 176.600 0.025 0.000 0.994 90 E CA 4.473 60.985 56.400 0.188 0.000 0.800 90 E CB -1.678 28.114 29.700 0.153 0.000 0.752 90 E HN 0.260 9.084 8.360 0.207 -0.340 0.447 91 P HA -0.108 4.211 4.420 -0.168 0.000 0.220 91 P C 0.222 177.353 177.300 -0.281 0.000 1.148 91 P CA 1.779 64.718 63.100 -0.269 0.000 0.803 91 P CB -0.211 31.191 31.700 -0.497 0.000 0.782 92 H N -4.574 114.528 119.070 0.053 0.000 2.672 92 H HA 0.266 4.830 4.556 0.013 0.000 0.277 92 H C 1.187 176.522 175.328 0.012 0.000 1.074 92 H CA -0.836 55.229 56.048 0.027 0.000 1.173 92 H CB 0.886 30.670 29.762 0.036 0.000 1.558 92 H HN -0.515 7.712 8.280 -0.041 0.028 0.539 93 R N 2.055 122.613 120.500 0.096 0.000 2.083 93 R HA -0.276 4.106 4.340 0.069 0.000 0.237 93 R C 1.992 178.287 176.300 -0.008 0.000 1.137 93 R CA 4.175 60.291 56.100 0.026 0.000 0.951 93 R CB -0.053 30.178 30.300 -0.114 0.000 0.851 93 R HN -0.522 7.792 8.270 0.074 0.000 0.434 94 G N -2.306 106.489 108.800 -0.009 0.000 2.471 94 G HA2 -0.192 3.760 3.960 -0.013 0.000 0.219 94 G HA3 -0.192 3.748 3.960 -0.033 0.000 0.219 94 G C -0.153 174.750 174.900 0.006 0.000 1.125 94 G CA 0.721 45.813 45.100 -0.014 0.000 0.775 94 G HN 0.424 8.711 8.290 -0.005 0.000 0.548 95 A N -0.003 122.838 122.820 0.035 0.000 2.218 95 A HA 0.247 4.575 4.320 0.014 0.000 0.209 95 A C 0.074 177.662 177.584 0.007 0.000 1.168 95 A CA -0.396 51.656 52.037 0.026 0.000 0.804 95 A CB 0.419 19.447 19.000 0.046 0.000 0.834 95 A HN -0.634 7.423 8.150 0.062 0.130 0.482 96 G N -2.867 105.940 108.800 0.011 0.000 2.175 96 G HA2 -0.199 3.759 3.960 -0.005 0.000 0.182 96 G HA3 -0.199 3.763 3.960 0.003 0.000 0.182 96 G C -0.470 174.437 174.900 0.011 0.000 1.003 96 G CA -0.423 44.679 45.100 0.004 0.000 0.666 96 G HN -0.472 7.665 8.290 0.020 0.166 0.506 97 M N 3.909 123.520 119.600 0.017 0.000 3.042 97 M HA -0.035 4.389 4.480 -0.093 0.000 0.283 97 M C -2.341 174.070 176.300 0.186 0.000 1.473 97 M CA 0.783 56.062 55.300 -0.035 0.000 1.583 97 M CB -0.820 31.695 32.600 -0.142 0.000 1.221 97 M HN -0.494 7.820 8.290 0.039 0.000 0.518 98 V N 3.677 123.723 119.914 0.219 0.000 2.789 98 V HA 0.668 5.048 4.120 0.212 -0.133 0.311 98 V C -0.802 175.264 176.094 -0.047 0.000 1.073 98 V CA -2.308 60.077 62.300 0.141 0.000 0.921 98 V CB 3.827 35.672 31.823 0.036 0.000 1.009 98 V HN -0.367 7.891 8.190 0.152 0.023 0.426 99 G N 3.939 112.306 108.800 -0.722 0.000 2.730 99 G HA2 0.719 3.661 3.960 -1.697 0.000 0.289 99 G HA3 0.719 4.495 3.960 -0.465 -0.095 0.289 99 G C -3.093 171.232 174.900 -0.958 0.000 1.341 99 G CA -1.138 43.324 45.100 -1.064 0.000 0.932 99 G HN 0.694 8.376 8.290 -1.013 0.000 0.481 100 K N 0.346 120.541 120.400 -0.342 0.000 2.535 100 K HA 0.688 5.249 4.320 0.101 -0.181 0.250 100 K C -1.952 174.813 176.600 0.273 0.000 0.948 100 K CA -0.914 55.400 56.287 0.045 0.000 0.796 100 K CB 4.293 36.807 32.500 0.024 0.000 1.216 100 K HN 0.300 8.430 8.250 -0.201 0.000 0.432 101 I N 7.334 128.164 120.570 0.432 0.000 2.377 101 I HA 0.661 5.113 4.170 0.147 -0.194 0.293 101 I C -1.264 174.986 176.117 0.221 0.000 0.987 101 I CA -1.276 60.178 61.300 0.256 0.000 1.185 101 I CB 3.304 41.427 38.000 0.205 0.000 1.341 101 I HN 0.490 9.042 8.210 0.569 0.000 0.455 102 T N 9.908 124.506 114.554 0.073 0.000 2.770 102 T HA 0.443 5.086 4.350 0.192 -0.178 0.283 102 T C -0.982 173.709 174.700 -0.015 0.000 0.988 102 T CA -0.797 61.355 62.100 0.087 0.000 0.957 102 T CB 0.891 69.785 68.868 0.044 0.000 0.930 102 T HN 0.583 8.825 8.240 0.003 0.000 0.443 103 V N 8.259 128.207 119.914 0.057 0.000 2.406 103 V HA 0.377 4.592 4.120 -0.146 -0.183 0.272 103 V C -1.458 174.648 176.094 0.020 0.000 1.043 103 V CA -0.783 61.499 62.300 -0.031 0.000 0.915 103 V CB 0.025 31.861 31.823 0.021 0.000 0.988 103 V HN 0.252 8.570 8.190 0.213 0.000 0.466 104 A N 7.773 130.581 122.820 -0.019 0.000 2.530 104 A HA 0.550 4.879 4.320 0.015 0.000 0.288 104 A C -2.152 175.429 177.584 -0.006 0.000 1.172 104 A CA -1.628 50.408 52.037 -0.001 0.000 0.733 104 A CB 3.442 22.438 19.000 -0.007 0.000 1.320 104 A HN 0.639 8.759 8.150 -0.051 0.000 0.419 105 G N 0.000 108.802 108.800 0.003 0.000 5.446 105 G HA2 0.000 nan 3.960 nan 0.000 0.244 105 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 105 G CA 0.000 45.103 45.100 0.005 0.000 0.502 105 G HN 0.000 8.294 8.290 0.006 0.000 0.925