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 2jq9_1_A DATA FIRST_RESID 5 DATA SEQUENCE TLQKAIDLVT KATEEDKAKN YEEALRLYQH AVEYFLHAIK YEAHSDKAKE DATA SEQUENCE SIRAKCVQYL DRAEKLKDYL R 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 5 T HA 0.000 4.395 4.350 0.075 0.000 0.000 5 T C 0.000 174.680 174.700 -0.033 0.000 0.000 5 T CA 0.000 62.107 62.100 0.012 0.000 0.000 5 T CB 0.000 68.847 68.868 -0.034 0.000 0.000 6 L N 2.846 124.063 121.223 -0.010 0.000 1.994 6 L HA -0.170 4.179 4.340 0.015 0.000 0.208 6 L C 1.876 178.721 176.870 -0.042 0.000 1.071 6 L CA 3.070 57.914 54.840 0.006 0.000 0.745 6 L CB -1.327 40.771 42.059 0.065 0.000 0.892 6 L HN 0.018 8.254 8.230 0.011 0.000 0.431 7 Q N -1.012 118.770 119.800 -0.031 0.000 2.084 7 Q HA -0.325 4.003 4.340 -0.021 0.000 0.202 7 Q C 2.609 178.540 176.000 -0.113 0.000 0.978 7 Q CA 3.574 59.350 55.803 -0.046 0.000 0.844 7 Q CB -0.860 27.860 28.738 -0.031 0.000 0.898 7 Q HN 0.425 8.688 8.270 -0.012 0.000 0.426 8 K N -1.297 119.018 120.400 -0.141 0.000 2.147 8 K HA -0.278 3.906 4.320 -0.226 0.000 0.205 8 K C 2.108 178.484 176.600 -0.374 0.000 1.049 8 K CA 2.710 58.852 56.287 -0.241 0.000 0.936 8 K CB -0.448 31.922 32.500 -0.215 0.000 0.722 8 K HN 0.169 8.363 8.250 -0.094 0.000 0.446 9 A N -0.617 121.931 122.820 -0.455 0.000 1.898 9 A HA -0.177 3.664 4.320 -0.798 0.000 0.216 9 A C 2.162 179.362 177.584 -0.641 0.000 1.181 9 A CA 2.990 54.457 52.037 -0.950 0.000 0.620 9 A CB -0.510 17.312 19.000 -1.963 0.000 0.819 9 A HN -0.149 7.683 8.150 -0.341 0.114 0.442 10 I N -2.137 118.294 120.570 -0.232 0.000 2.277 10 I HA -0.519 3.795 4.170 0.240 0.000 0.243 10 I C 1.903 177.994 176.117 -0.044 0.000 1.094 10 I CA 4.142 65.474 61.300 0.053 0.000 1.393 10 I CB -0.168 37.904 38.000 0.119 0.000 1.078 10 I HN -0.166 7.909 8.210 -0.224 0.000 0.417 11 D N 0.257 120.596 120.400 -0.102 0.000 2.182 11 D HA -0.242 4.349 4.640 -0.081 0.000 0.201 11 D C 2.600 178.805 176.300 -0.158 0.000 0.986 11 D CA 3.982 57.914 54.000 -0.114 0.000 0.847 11 D CB -0.439 40.289 40.800 -0.120 0.000 0.942 11 D HN 0.384 8.569 8.370 -0.117 0.115 0.467 12 L N -1.119 119.978 121.223 -0.209 0.000 2.005 12 L HA -0.245 3.955 4.340 -0.234 0.000 0.207 12 L C 1.848 178.586 176.870 -0.220 0.000 1.072 12 L CA 2.989 57.690 54.840 -0.232 0.000 0.744 12 L CB 0.152 42.046 42.059 -0.275 0.000 0.895 12 L HN -0.491 7.576 8.230 -0.238 0.020 0.433 13 V N -0.527 119.277 119.914 -0.185 0.000 2.490 13 V HA -0.413 3.510 4.120 -0.328 0.000 0.250 13 V C 1.750 177.708 176.094 -0.226 0.000 1.061 13 V CA 3.924 66.079 62.300 -0.243 0.000 1.064 13 V CB -0.517 31.165 31.823 -0.234 0.000 0.670 13 V HN -0.722 7.378 8.190 -0.150 0.000 0.461 14 T N 1.884 116.362 114.554 -0.127 0.000 2.746 14 T HA -0.316 4.008 4.350 -0.044 0.000 0.267 14 T C 1.992 176.607 174.700 -0.140 0.000 1.039 14 T CA 4.964 67.011 62.100 -0.088 0.000 1.142 14 T CB -0.446 68.391 68.868 -0.052 0.000 0.866 14 T HN 0.247 8.409 8.240 -0.103 0.016 0.444 15 K N 0.187 120.479 120.400 -0.182 0.000 2.155 15 K HA -0.135 4.263 4.320 -0.150 -0.168 0.203 15 K C 2.028 178.466 176.600 -0.270 0.000 1.052 15 K CA 2.547 58.719 56.287 -0.193 0.000 0.948 15 K CB -0.379 32.009 32.500 -0.187 0.000 0.728 15 K HN -0.660 7.480 8.250 -0.183 0.000 0.448 16 A N -0.619 121.943 122.820 -0.429 0.000 1.898 16 A HA -0.131 3.865 4.320 -0.540 0.000 0.216 16 A C 1.821 179.036 177.584 -0.614 0.000 1.181 16 A CA 3.156 54.748 52.037 -0.741 0.000 0.620 16 A CB -0.715 17.370 19.000 -1.527 0.000 0.819 16 A HN -0.380 7.403 8.150 -0.411 0.120 0.442 17 T N 0.950 115.278 114.554 -0.378 0.000 2.708 17 T HA -0.355 4.046 4.350 0.085 0.000 0.266 17 T C 2.123 176.784 174.700 -0.066 0.000 1.037 17 T CA 3.773 65.835 62.100 -0.064 0.000 1.146 17 T CB -0.570 68.328 68.868 0.050 0.000 0.865 17 T HN -0.185 7.835 8.240 -0.366 0.000 0.435 18 E N 0.654 120.796 120.200 -0.097 0.000 2.110 18 E HA -0.387 3.930 4.350 -0.054 0.000 0.193 18 E C 2.294 178.833 176.600 -0.102 0.000 0.988 18 E CA 2.826 59.177 56.400 -0.081 0.000 0.804 18 E CB -0.799 28.852 29.700 -0.081 0.000 0.745 18 E HN -0.670 7.618 8.360 -0.119 0.000 0.458 19 E N -0.653 119.463 120.200 -0.140 0.000 2.051 19 E HA -0.339 3.933 4.350 -0.130 0.000 0.192 19 E C 2.268 178.769 176.600 -0.165 0.000 0.991 19 E CA 2.700 59.012 56.400 -0.147 0.000 0.799 19 E CB -0.460 29.142 29.700 -0.163 0.000 0.748 19 E HN -0.658 7.508 8.360 -0.172 0.091 0.449 20 D N -0.974 119.347 120.400 -0.131 0.000 2.182 20 D HA -0.225 4.269 4.640 -0.243 0.000 0.201 20 D C 2.701 178.908 176.300 -0.156 0.000 0.986 20 D CA 2.754 56.677 54.000 -0.128 0.000 0.847 20 D CB 0.001 40.838 40.800 0.063 0.000 0.942 20 D HN -0.225 8.072 8.370 -0.122 0.000 0.467 21 K N -1.410 118.931 120.400 -0.099 0.000 2.228 21 K HA -0.102 4.178 4.320 -0.067 0.000 0.202 21 K C 0.535 177.074 176.600 -0.102 0.000 1.051 21 K CA 1.655 57.895 56.287 -0.079 0.000 0.960 21 K CB 0.314 32.788 32.500 -0.044 0.000 0.743 21 K HN -0.629 7.439 8.250 -0.083 0.132 0.458 22 A N -2.460 120.285 122.820 -0.126 0.000 2.532 22 A HA 0.144 4.412 4.320 -0.086 0.000 0.273 22 A C -1.303 176.184 177.584 -0.162 0.000 1.342 22 A CA -0.552 51.416 52.037 -0.114 0.000 0.929 22 A CB -0.420 18.525 19.000 -0.092 0.000 1.051 22 A HN -0.527 7.389 8.150 -0.135 0.154 0.521 23 K N -6.694 113.549 120.400 -0.261 0.000 3.069 23 K HA -0.505 3.421 4.320 -0.657 0.000 0.267 23 K C -1.330 174.979 176.600 -0.485 0.000 1.082 23 K CA 1.032 57.074 56.287 -0.409 0.000 0.782 23 K CB -2.972 29.447 32.500 -0.136 0.000 1.230 23 K HN -0.294 7.705 8.250 -0.251 0.101 0.488 24 N N -0.793 117.643 118.700 -0.439 0.000 2.936 24 N HA 0.258 4.910 4.740 -0.147 0.000 0.243 24 N C -0.487 174.887 175.510 -0.226 0.000 1.149 24 N CA -1.595 51.306 53.050 -0.248 0.000 0.914 24 N CB -0.821 37.583 38.487 -0.138 0.000 1.179 24 N HN 0.027 8.142 8.380 -0.399 0.025 0.502 25 Y N 1.055 121.390 120.300 0.058 0.000 2.263 25 Y HA -0.356 4.240 4.550 0.078 0.000 0.292 25 Y C 1.710 177.663 175.900 0.088 0.000 1.130 25 Y CA 3.725 61.876 58.100 0.084 0.000 1.179 25 Y CB -0.187 38.352 38.460 0.132 0.000 0.998 25 Y HN -0.384 7.781 8.280 -0.192 0.000 0.532 26 E N -1.492 118.845 120.200 0.229 0.000 2.007 26 E HA -0.455 3.991 4.350 0.160 0.000 0.194 26 E C 2.317 178.962 176.600 0.074 0.000 0.999 26 E CA 3.470 59.955 56.400 0.143 0.000 0.811 26 E CB -0.844 28.923 29.700 0.111 0.000 0.762 26 E HN 0.443 8.954 8.360 0.253 0.000 0.450 27 E N -0.331 119.882 120.200 0.021 0.000 2.153 27 E HA -0.260 4.066 4.350 -0.040 0.000 0.194 27 E C 1.797 178.354 176.600 -0.072 0.000 0.988 27 E CA 2.626 59.004 56.400 -0.038 0.000 0.811 27 E CB -0.551 29.110 29.700 -0.064 0.000 0.746 27 E HN 0.236 8.611 8.360 0.024 0.000 0.466 28 A N -0.410 122.379 122.820 -0.051 0.000 1.968 28 A HA -0.171 3.981 4.320 -0.280 0.000 0.217 28 A C 1.583 179.175 177.584 0.014 0.000 1.169 28 A CA 2.803 54.770 52.037 -0.118 0.000 0.638 28 A CB -0.398 18.583 19.000 -0.032 0.000 0.812 28 A HN -0.349 7.690 8.150 -0.013 0.104 0.446 29 L N -0.184 121.134 121.223 0.157 0.000 2.044 29 L HA -0.260 4.313 4.340 0.389 0.000 0.205 29 L C 1.279 178.258 176.870 0.182 0.000 1.075 29 L CA 3.007 57.992 54.840 0.241 0.000 0.747 29 L CB -0.613 41.568 42.059 0.202 0.000 0.903 29 L HN -0.043 8.138 8.230 0.133 0.129 0.435 30 R N -1.461 119.100 120.500 0.102 0.000 2.105 30 R HA -0.325 4.140 4.340 0.208 0.000 0.239 30 R C 2.640 178.976 176.300 0.060 0.000 1.135 30 R CA 3.132 59.292 56.100 0.100 0.000 0.967 30 R CB -0.798 29.495 30.300 -0.012 0.000 0.861 30 R HN -0.259 8.055 8.270 0.074 0.000 0.442 31 L N -1.845 119.334 121.223 -0.074 0.000 2.179 31 L HA -0.137 4.091 4.340 -0.187 0.000 0.208 31 L C 2.355 179.175 176.870 -0.084 0.000 1.096 31 L CA 1.996 56.738 54.840 -0.163 0.000 0.779 31 L CB -0.996 40.891 42.059 -0.286 0.000 0.922 31 L HN -0.550 7.612 8.230 -0.089 0.014 0.443 32 Y N -0.651 119.650 120.300 0.003 0.000 2.153 32 Y HA -0.462 4.028 4.550 -0.099 0.000 0.289 32 Y C 2.193 178.124 175.900 0.051 0.000 1.127 32 Y CA 3.537 61.633 58.100 -0.008 0.000 1.131 32 Y CB -0.559 37.922 38.460 0.036 0.000 0.995 32 Y HN -0.373 7.811 8.280 0.043 0.122 0.505 33 Q N -1.498 118.468 119.800 0.277 0.000 2.181 33 Q HA -0.423 4.019 4.340 0.170 0.000 0.205 33 Q C 2.720 178.808 176.000 0.146 0.000 0.980 33 Q CA 3.349 59.265 55.803 0.189 0.000 0.862 33 Q CB -0.620 28.212 28.738 0.158 0.000 0.905 33 Q HN 0.367 8.814 8.270 0.294 0.000 0.429 34 H N 0.750 119.857 119.070 0.061 0.000 2.395 34 H HA -0.126 4.503 4.556 0.121 0.000 0.299 34 H C 1.851 177.163 175.328 -0.027 0.000 1.070 34 H CA 3.782 59.841 56.048 0.018 0.000 1.356 34 H CB 0.039 29.737 29.762 -0.108 0.000 1.401 34 H HN -0.571 7.884 8.280 0.329 0.023 0.524 35 A N -0.115 122.743 122.820 0.064 0.000 1.840 35 A HA -0.222 3.968 4.320 -0.216 0.000 0.214 35 A C 1.626 179.298 177.584 0.146 0.000 1.198 35 A CA 2.980 54.997 52.037 -0.033 0.000 0.608 35 A CB -0.303 18.674 19.000 -0.038 0.000 0.839 35 A HN -0.436 7.679 8.150 0.102 0.096 0.443 36 V N -1.434 118.640 119.914 0.267 0.000 2.332 36 V HA -0.454 4.001 4.120 0.558 0.000 0.248 36 V C 1.740 177.997 176.094 0.271 0.000 1.055 36 V CA 4.410 66.922 62.300 0.353 0.000 1.038 36 V CB -1.026 30.954 31.823 0.262 0.000 0.651 36 V HN 0.235 8.554 8.190 0.216 0.000 0.450 37 E N 0.139 120.456 120.200 0.195 0.000 2.110 37 E HA -0.353 4.053 4.350 0.092 0.000 0.193 37 E C 2.576 179.268 176.600 0.153 0.000 0.988 37 E CA 3.400 59.882 56.400 0.137 0.000 0.804 37 E CB -0.387 29.364 29.700 0.086 0.000 0.745 37 E HN -0.428 8.041 8.360 0.182 0.000 0.458 38 Y N -1.711 118.573 120.300 -0.027 0.000 2.314 38 Y HA -0.295 4.230 4.550 -0.041 0.000 0.293 38 Y C 2.266 178.129 175.900 -0.062 0.000 1.129 38 Y CA 2.809 60.855 58.100 -0.090 0.000 1.201 38 Y CB -0.221 38.112 38.460 -0.212 0.000 0.999 38 Y HN -0.683 7.722 8.280 0.368 0.095 0.541 39 F N -0.607 119.445 119.950 0.169 0.000 2.113 39 F HA -0.392 4.193 4.527 0.097 0.000 0.297 39 F C 1.965 177.808 175.800 0.072 0.000 1.103 39 F CA 3.990 62.053 58.000 0.105 0.000 1.248 39 F CB -0.393 38.669 39.000 0.104 0.000 0.999 39 F HN -0.142 8.182 8.300 0.236 0.117 0.475 40 L N -2.256 119.126 121.223 0.263 0.000 2.042 40 L HA -0.555 3.867 4.340 0.136 0.000 0.210 40 L C 1.854 178.786 176.870 0.104 0.000 1.076 40 L CA 3.547 58.470 54.840 0.139 0.000 0.749 40 L CB -0.881 41.224 42.059 0.077 0.000 0.893 40 L HN 0.144 8.542 8.230 0.281 0.000 0.432 41 H N -0.809 118.237 119.070 -0.040 0.000 2.421 41 H HA -0.289 4.196 4.556 -0.118 0.000 0.298 41 H C 1.847 177.078 175.328 -0.162 0.000 1.087 41 H CA 3.181 59.128 56.048 -0.169 0.000 1.330 41 H CB -0.028 29.522 29.762 -0.354 0.000 1.388 41 H HN -0.593 7.759 8.280 0.120 0.000 0.526 42 A N -1.392 121.476 122.820 0.080 0.000 1.968 42 A HA -0.206 4.117 4.320 0.004 0.000 0.217 42 A C 1.724 179.389 177.584 0.135 0.000 1.169 42 A CA 2.961 55.042 52.037 0.073 0.000 0.638 42 A CB -0.527 18.531 19.000 0.096 0.000 0.812 42 A HN -0.558 7.530 8.150 0.113 0.130 0.446 43 I N -2.005 118.647 120.570 0.136 0.000 2.202 43 I HA -0.286 4.094 4.170 0.075 -0.165 0.242 43 I C 1.393 177.588 176.117 0.130 0.000 1.091 43 I CA 3.371 64.734 61.300 0.105 0.000 1.368 43 I CB 0.185 38.234 38.000 0.081 0.000 1.058 43 I HN -0.644 7.553 8.210 0.146 0.101 0.410 44 K N -2.164 118.335 120.400 0.164 0.000 2.147 44 K HA -0.315 4.078 4.320 0.120 0.000 0.205 44 K C 1.322 178.090 176.600 0.279 0.000 1.049 44 K CA 2.461 58.862 56.287 0.190 0.000 0.936 44 K CB -0.373 32.239 32.500 0.187 0.000 0.722 44 K HN -0.383 7.958 8.250 0.151 0.000 0.446 45 Y N -1.411 118.939 120.300 0.082 0.000 2.201 45 Y HA -0.086 4.498 4.550 0.057 0.000 0.292 45 Y C 0.279 176.202 175.900 0.038 0.000 1.119 45 Y CA 1.668 59.803 58.100 0.059 0.000 1.127 45 Y CB 1.051 39.538 38.460 0.045 0.000 1.019 45 Y HN -0.716 7.808 8.280 0.442 0.021 0.514 46 E N -3.922 116.400 120.200 0.204 0.000 2.367 46 E HA 0.281 4.687 4.350 0.093 0.000 0.273 46 E C -2.380 174.259 176.600 0.064 0.000 0.903 46 E CA -0.916 55.552 56.400 0.114 0.000 0.764 46 E CB 3.970 33.737 29.700 0.112 0.000 1.252 46 E HN 0.009 8.394 8.360 0.231 0.114 0.446 47 A N 0.793 123.641 122.820 0.048 0.000 2.564 47 A HA 0.289 4.527 4.320 -0.136 0.000 0.291 47 A C -1.008 176.631 177.584 0.092 0.000 1.102 47 A CA 0.079 52.108 52.037 -0.014 0.000 0.660 47 A CB 1.442 20.453 19.000 0.018 0.000 1.283 47 A HN 0.170 8.368 8.150 0.080 0.000 0.430 48 H N -0.557 118.539 119.070 0.043 0.000 2.393 48 H HA 0.226 4.801 4.556 0.032 0.000 0.307 48 H C -0.533 174.810 175.328 0.026 0.000 1.038 48 H CA 0.162 56.230 56.048 0.033 0.000 1.351 48 H CB 1.405 31.186 29.762 0.031 0.000 1.464 48 H HN 0.372 8.631 8.280 -0.034 0.000 0.575 49 S N -2.255 113.538 115.700 0.155 0.000 2.669 49 S HA 0.118 4.631 4.470 0.072 0.000 0.266 49 S C -1.365 173.269 174.600 0.057 0.000 1.149 49 S CA -0.742 57.510 58.200 0.086 0.000 0.842 49 S CB 1.886 65.131 63.200 0.075 0.000 1.160 49 S HN -0.603 7.794 8.310 0.145 0.000 0.487 50 D N 2.283 122.706 120.400 0.040 0.000 2.144 50 D HA -0.205 4.448 4.640 0.023 0.000 0.199 50 D C 1.817 178.131 176.300 0.024 0.000 0.984 50 D CA 3.339 57.355 54.000 0.026 0.000 0.834 50 D CB 0.127 40.938 40.800 0.019 0.000 0.955 50 D HN 0.294 8.687 8.370 0.038 0.000 0.465 51 K N -0.118 120.300 120.400 0.030 0.000 1.985 51 K HA -0.229 4.266 4.320 0.016 -0.165 0.210 51 K C 2.203 178.821 176.600 0.029 0.000 1.047 51 K CA 2.991 59.293 56.287 0.026 0.000 0.932 51 K CB -0.210 32.308 32.500 0.030 0.000 0.716 51 K HN -0.061 8.200 8.250 0.035 0.009 0.439 52 A N -2.677 120.175 122.820 0.053 0.000 1.902 52 A HA -0.233 4.116 4.320 0.049 0.000 0.217 52 A C 2.285 179.873 177.584 0.007 0.000 1.181 52 A CA 2.993 55.061 52.037 0.053 0.000 0.623 52 A CB -0.823 18.252 19.000 0.124 0.000 0.818 52 A HN 0.051 8.244 8.150 0.072 0.000 0.443 53 K N -2.702 117.702 120.400 0.008 0.000 2.147 53 K HA -0.405 3.904 4.320 -0.018 0.000 0.205 53 K C 2.536 179.129 176.600 -0.011 0.000 1.049 53 K CA 3.510 59.794 56.287 -0.005 0.000 0.936 53 K CB -0.250 32.255 32.500 0.009 0.000 0.722 53 K HN 0.115 8.381 8.250 0.027 0.000 0.446 54 E N -0.487 119.709 120.200 -0.007 0.000 2.047 54 E HA -0.380 3.962 4.350 -0.014 0.000 0.191 54 E C 2.132 178.715 176.600 -0.030 0.000 0.987 54 E CA 3.306 59.697 56.400 -0.014 0.000 0.799 54 E CB -0.046 29.649 29.700 -0.008 0.000 0.752 54 E HN -0.183 8.048 8.360 0.003 0.130 0.449 55 S N 0.726 116.408 115.700 -0.029 0.000 2.382 55 S HA -0.293 4.149 4.470 -0.046 0.000 0.228 55 S C 2.372 176.926 174.600 -0.078 0.000 1.027 55 S CA 3.723 61.896 58.200 -0.045 0.000 0.991 55 S CB -0.078 63.105 63.200 -0.029 0.000 0.823 55 S HN -0.526 7.774 8.310 -0.016 0.000 0.469 56 I N 0.639 121.160 120.570 -0.083 0.000 2.439 56 I HA -0.404 3.640 4.170 -0.211 0.000 0.251 56 I C 1.466 177.516 176.117 -0.110 0.000 1.139 56 I CA 3.258 64.475 61.300 -0.138 0.000 1.438 56 I CB -0.451 37.482 38.000 -0.111 0.000 1.085 56 I HN -0.439 7.725 8.210 -0.057 0.012 0.427 57 R N -0.312 120.152 120.500 -0.060 0.000 2.062 57 R HA -0.307 4.021 4.340 -0.020 0.000 0.229 57 R C 2.107 178.378 176.300 -0.048 0.000 1.128 57 R CA 3.718 59.796 56.100 -0.036 0.000 0.960 57 R CB -0.182 30.106 30.300 -0.020 0.000 0.855 57 R HN -0.213 7.909 8.270 -0.050 0.119 0.432 58 A N -1.177 121.606 122.820 -0.062 0.000 1.940 58 A HA -0.249 4.032 4.320 -0.065 0.000 0.219 58 A C 2.109 179.622 177.584 -0.118 0.000 1.176 58 A CA 3.271 55.262 52.037 -0.077 0.000 0.631 58 A CB -0.852 18.105 19.000 -0.073 0.000 0.814 58 A HN 0.341 8.457 8.150 -0.057 0.000 0.446 59 K N -2.817 117.501 120.400 -0.137 0.000 2.148 59 K HA -0.223 3.917 4.320 -0.300 0.000 0.204 59 K C 2.113 178.643 176.600 -0.116 0.000 1.050 59 K CA 3.266 59.431 56.287 -0.203 0.000 0.942 59 K CB -0.201 32.195 32.500 -0.173 0.000 0.724 59 K HN -0.576 7.591 8.250 -0.121 0.010 0.446 60 C N -0.818 118.468 119.300 -0.024 0.000 2.486 60 C HA -0.257 4.366 4.460 0.271 0.000 0.279 60 C C 1.499 176.530 174.990 0.068 0.000 1.302 60 C CA 4.283 63.363 59.018 0.104 0.000 1.720 60 C CB -0.770 27.017 27.740 0.079 0.000 2.030 60 C HN -0.478 7.586 8.230 -0.066 0.127 0.490 61 V N 0.651 120.564 119.914 -0.002 0.000 2.392 61 V HA -0.481 3.643 4.120 0.008 0.000 0.249 61 V C 1.990 178.058 176.094 -0.044 0.000 1.059 61 V CA 4.656 66.947 62.300 -0.015 0.000 1.051 61 V CB -0.811 30.994 31.823 -0.030 0.000 0.658 61 V HN 0.649 8.718 8.190 -0.022 0.108 0.455 62 Q N -0.568 119.166 119.800 -0.109 0.000 2.123 62 Q HA -0.289 3.976 4.340 -0.126 0.000 0.199 62 Q C 2.504 178.399 176.000 -0.175 0.000 0.966 62 Q CA 3.153 58.852 55.803 -0.174 0.000 0.845 62 Q CB 0.026 28.598 28.738 -0.277 0.000 0.907 62 Q HN -0.493 7.688 8.270 -0.129 0.012 0.439 63 Y N -0.994 119.242 120.300 -0.105 0.000 2.293 63 Y HA -0.296 4.060 4.550 -0.323 0.000 0.291 63 Y C 2.444 178.226 175.900 -0.196 0.000 1.137 63 Y CA 2.571 60.559 58.100 -0.186 0.000 1.202 63 Y CB -0.245 38.195 38.460 -0.034 0.000 0.990 63 Y HN -0.666 7.472 8.280 -0.100 0.082 0.537 64 L N -0.295 120.972 121.223 0.074 0.000 2.056 64 L HA -0.391 3.986 4.340 0.062 0.000 0.207 64 L C 1.181 178.048 176.870 -0.005 0.000 1.078 64 L CA 2.921 57.786 54.840 0.042 0.000 0.749 64 L CB -0.586 41.502 42.059 0.049 0.000 0.901 64 L HN 0.146 8.412 8.230 0.087 0.016 0.433 65 D N -0.941 119.442 120.400 -0.028 0.000 2.117 65 D HA -0.243 4.628 4.640 -0.017 -0.241 0.197 65 D C 2.810 179.081 176.300 -0.049 0.000 0.987 65 D CA 3.675 57.654 54.000 -0.035 0.000 0.829 65 D CB -0.307 40.466 40.800 -0.045 0.000 0.961 65 D HN -0.622 7.729 8.370 -0.031 0.000 0.460 66 R N -1.123 119.314 120.500 -0.104 0.000 2.120 66 R HA -0.292 4.004 4.340 -0.072 0.000 0.234 66 R C 2.130 178.377 176.300 -0.088 0.000 1.123 66 R CA 2.879 58.899 56.100 -0.133 0.000 0.975 66 R CB -0.107 30.023 30.300 -0.283 0.000 0.866 66 R HN -0.612 7.584 8.270 -0.124 0.000 0.446 67 A N -0.011 122.757 122.820 -0.085 0.000 1.845 67 A HA -0.347 4.040 4.320 0.113 0.000 0.215 67 A C 1.495 179.121 177.584 0.070 0.000 1.195 67 A CA 3.319 55.382 52.037 0.043 0.000 0.616 67 A CB -0.604 18.443 19.000 0.078 0.000 0.832 67 A HN -0.480 7.477 8.150 -0.116 0.123 0.443 68 E N -2.349 117.877 120.200 0.043 0.000 2.160 68 E HA -0.415 3.968 4.350 0.055 0.000 0.195 68 E C 2.396 179.026 176.600 0.049 0.000 0.991 68 E CA 2.777 59.204 56.400 0.045 0.000 0.810 68 E CB -0.653 29.064 29.700 0.028 0.000 0.742 68 E HN -0.422 7.953 8.360 0.025 0.000 0.466 69 K N -1.051 119.374 120.400 0.042 0.000 2.155 69 K HA -0.164 4.183 4.320 0.045 0.000 0.203 69 K C 2.083 178.731 176.600 0.081 0.000 1.052 69 K CA 2.360 58.675 56.287 0.047 0.000 0.948 69 K CB -0.085 32.429 32.500 0.023 0.000 0.728 69 K HN -0.657 7.487 8.250 0.026 0.121 0.448 70 L N -0.801 120.490 121.223 0.114 0.000 2.049 70 L HA -0.294 4.141 4.340 0.158 0.000 0.203 70 L C 1.645 178.617 176.870 0.169 0.000 1.074 70 L CA 3.099 58.048 54.840 0.181 0.000 0.749 70 L CB -0.022 42.198 42.059 0.267 0.000 0.907 70 L HN -0.366 7.787 8.230 0.103 0.139 0.439 71 K N -1.077 119.404 120.400 0.136 0.000 2.147 71 K HA -0.415 3.975 4.320 0.117 0.000 0.205 71 K C 2.431 179.075 176.600 0.072 0.000 1.049 71 K CA 3.573 59.923 56.287 0.105 0.000 0.936 71 K CB -0.236 32.316 32.500 0.088 0.000 0.722 71 K HN -0.221 8.107 8.250 0.130 0.000 0.446 72 D N -1.863 118.578 120.400 0.069 0.000 2.194 72 D HA -0.153 4.500 4.640 0.022 0.000 0.204 72 D C 1.483 177.800 176.300 0.028 0.000 0.964 72 D CA 2.283 56.307 54.000 0.040 0.000 0.846 72 D CB 0.089 40.913 40.800 0.039 0.000 0.962 72 D HN -0.577 7.819 8.370 0.080 0.022 0.490 73 Y N -0.897 119.345 120.300 -0.097 0.000 2.181 73 Y HA -0.293 4.164 4.550 -0.155 0.000 0.288 73 Y C 0.622 176.417 175.900 -0.176 0.000 1.146 73 Y CA 2.681 60.668 58.100 -0.189 0.000 1.164 73 Y CB 0.483 38.715 38.460 -0.381 0.000 0.982 73 Y HN -0.740 7.527 8.280 0.153 0.104 0.515 74 L N -3.499 117.661 121.223 -0.106 0.000 2.127 74 L HA -0.153 4.028 4.340 -0.265 0.000 0.203 74 L C 1.112 177.924 176.870 -0.097 0.000 1.080 74 L CA 0.935 55.699 54.840 -0.126 0.000 0.768 74 L CB 0.328 42.403 42.059 0.027 0.000 0.924 74 L HN -0.610 7.646 8.230 0.043 0.000 0.444 75 R N 0.000 120.474 120.500 -0.044 0.000 0.000 75 R HA 0.000 4.326 4.340 -0.023 0.000 0.000 75 R CA 0.000 56.081 56.100 -0.032 0.000 0.000 75 R CB 0.000 30.297 30.300 -0.004 0.000 0.000 75 R HN 0.000 8.262 8.270 -0.013 0.000 0.000