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 2auv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVPKGKYPIS VCMGTACFVK GADKVVHAFK EQLKIDIGDV TPDGRFSIDT DATA SEQUENCE LRCVGGCALA PIVMVGEKVY GNVTPGQVKK ILAEY 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 4.471 4.480 -0.014 0.000 0.227 1 M C 0.000 176.290 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 V N 0.380 120.285 119.914 -0.016 0.000 2.261 2 V HA -0.125 3.985 4.120 -0.017 0.000 0.246 2 V C -1.506 174.577 176.094 -0.018 0.000 1.047 2 V CA 2.671 64.960 62.300 -0.018 0.000 1.015 2 V CB -2.084 29.727 31.823 -0.020 0.000 0.642 2 V HN -0.023 8.158 8.190 -0.016 0.000 0.446 3 P HA 0.090 4.654 4.420 -0.002 -0.146 0.270 3 P C -0.365 176.924 177.300 -0.019 0.000 1.242 3 P CA -0.368 62.729 63.100 -0.006 0.000 0.768 3 P CB 0.065 31.772 31.700 0.012 0.000 0.820 4 K N 5.989 126.366 120.400 -0.038 0.000 2.001 4 K HA -0.423 3.871 4.320 -0.044 0.000 0.223 4 K C 1.138 177.704 176.600 -0.057 0.000 1.055 4 K CA 2.335 58.588 56.287 -0.056 0.000 0.965 4 K CB 0.394 32.840 32.500 -0.089 0.000 0.730 4 K HN 0.379 8.606 8.250 -0.038 0.000 0.449 5 G N -4.859 103.891 108.800 -0.083 0.000 2.186 5 G HA2 -0.253 3.678 3.960 -0.050 0.000 0.130 5 G HA3 -0.253 3.683 3.960 -0.040 0.000 0.130 5 G C -0.520 174.319 174.900 -0.101 0.000 1.031 5 G CA -0.202 44.857 45.100 -0.068 0.000 0.697 5 G HN -0.167 7.938 8.290 -0.114 0.117 0.494 6 K N -0.307 119.964 120.400 -0.215 0.000 2.009 6 K HA -0.212 4.025 4.320 -0.139 0.000 0.210 6 K C 0.564 177.108 176.600 -0.094 0.000 1.049 6 K CA 2.521 58.642 56.287 -0.276 0.000 0.929 6 K CB 0.689 32.816 32.500 -0.621 0.000 0.714 6 K HN -0.083 8.015 8.250 -0.254 0.000 0.440 7 Y N -2.503 117.695 120.300 -0.169 0.000 2.931 7 Y HA 0.331 4.783 4.550 -0.189 -0.016 0.330 7 Y C -2.589 173.212 175.900 -0.164 0.000 1.115 7 Y CA -4.875 53.090 58.100 -0.224 0.000 1.283 7 Y CB -1.972 36.243 38.460 -0.409 0.000 1.215 7 Y HN -0.624 7.322 8.280 -0.555 0.000 0.534 8 P HA -0.147 4.470 4.420 0.032 -0.177 0.250 8 P C -0.275 177.042 177.300 0.027 0.000 1.198 8 P CA 0.149 63.266 63.100 0.027 0.000 1.118 8 P CB -0.987 30.725 31.700 0.020 0.000 1.208 9 I N 6.078 126.679 120.570 0.052 0.000 2.371 9 I HA 0.069 4.379 4.170 0.015 -0.130 0.290 9 I C -1.902 174.266 176.117 0.085 0.000 1.028 9 I CA -1.034 60.304 61.300 0.063 0.000 1.345 9 I CB 2.025 40.102 38.000 0.128 0.000 1.407 9 I HN -0.244 7.892 8.210 0.078 0.121 0.501 10 S N 10.019 125.755 115.700 0.060 0.000 2.420 10 S HA 0.730 5.567 4.470 0.062 -0.329 0.313 10 S C -0.749 173.884 174.600 0.055 0.000 1.079 10 S CA -1.851 56.382 58.200 0.055 0.000 1.104 10 S CB 0.152 63.375 63.200 0.037 0.000 0.969 10 S HN 0.028 8.247 8.310 0.044 0.117 0.471 11 V N 4.404 124.358 119.914 0.068 0.000 2.409 11 V HA 0.190 4.328 4.120 0.030 0.000 0.291 11 V C -1.108 175.026 176.094 0.066 0.000 1.020 11 V CA -2.134 60.200 62.300 0.057 0.000 0.848 11 V CB 0.871 32.739 31.823 0.075 0.000 0.990 11 V HN -0.128 8.110 8.190 0.081 0.000 0.430 12 C N 8.291 127.625 119.300 0.057 0.000 2.651 12 C HA -0.070 4.429 4.460 0.066 0.000 0.410 12 C C -0.084 174.974 174.990 0.114 0.000 1.372 12 C CA 1.029 60.090 59.018 0.072 0.000 1.707 12 C CB -1.187 26.589 27.740 0.060 0.000 2.501 12 C HN 0.633 8.888 8.230 0.042 0.000 0.598 13 M N 7.796 127.476 119.600 0.133 0.000 2.596 13 M HA 0.125 4.803 4.480 0.331 0.000 0.364 13 M C -0.302 176.094 176.300 0.160 0.000 1.158 13 M CA -1.176 54.264 55.300 0.234 0.000 0.940 13 M CB 1.004 33.739 32.600 0.225 0.000 1.388 13 M HN 0.161 8.509 8.290 0.096 0.000 0.522 14 G N -0.087 108.778 108.800 0.108 0.000 2.683 14 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.260 14 G HA3 -0.014 3.975 3.960 0.048 0.000 0.260 14 G C 0.093 175.040 174.900 0.078 0.000 1.238 14 G CA -0.192 44.938 45.100 0.051 0.000 0.934 14 G HN -0.743 7.543 8.290 0.108 0.069 0.534 15 T N -2.764 111.809 114.554 0.032 0.000 2.746 15 T HA -0.338 4.022 4.350 0.017 0.000 0.267 15 T C 2.004 176.766 174.700 0.103 0.000 1.039 15 T CA 3.289 65.415 62.100 0.043 0.000 1.142 15 T CB -0.317 68.556 68.868 0.010 0.000 0.866 15 T HN 0.266 8.514 8.240 0.013 0.000 0.444 16 A N 1.621 124.489 122.820 0.079 0.000 1.841 16 A HA -0.082 4.279 4.320 0.068 0.000 0.214 16 A C 2.317 179.956 177.584 0.091 0.000 1.195 16 A CA 2.260 54.340 52.037 0.073 0.000 0.611 16 A CB -1.009 18.020 19.000 0.048 0.000 0.835 16 A HN 0.032 8.218 8.150 0.060 0.000 0.443 17 C N -0.622 118.736 119.300 0.097 0.000 2.435 17 C HA -0.192 4.303 4.460 0.058 0.000 0.279 17 C C 2.301 177.361 174.990 0.118 0.000 1.321 17 C CA 3.028 62.099 59.018 0.088 0.000 1.752 17 C CB -1.743 26.044 27.740 0.078 0.000 1.959 17 C HN 0.144 8.428 8.230 0.092 0.000 0.500 18 F N 1.590 121.550 119.950 0.018 0.000 2.216 18 F HA -0.333 4.209 4.527 0.026 0.000 0.300 18 F C 1.496 177.307 175.800 0.019 0.000 1.085 18 F CA 3.270 61.283 58.000 0.022 0.000 1.326 18 F CB 0.193 39.207 39.000 0.023 0.000 1.027 18 F HN 0.364 8.822 8.300 0.293 0.017 0.497 19 V N -1.076 118.945 119.914 0.179 0.000 2.970 19 V HA -0.355 3.847 4.120 0.137 0.000 0.260 19 V C 0.500 176.594 176.094 0.001 0.000 1.100 19 V CA 1.847 64.208 62.300 0.103 0.000 1.122 19 V CB -0.068 31.819 31.823 0.107 0.000 0.721 19 V HN -0.644 7.635 8.190 0.206 0.034 0.483 20 K N -0.925 119.464 120.400 -0.019 0.000 2.505 20 K HA -0.055 4.254 4.320 -0.020 0.000 0.192 20 K C 0.292 176.845 176.600 -0.078 0.000 1.025 20 K CA -0.215 56.052 56.287 -0.034 0.000 1.086 20 K CB 0.091 32.581 32.500 -0.017 0.000 0.840 20 K HN -0.687 7.404 8.250 0.003 0.161 0.514 21 G N -1.856 106.855 108.800 -0.149 0.000 2.137 21 G HA2 -0.299 3.510 3.960 -0.252 0.000 0.237 21 G HA3 -0.299 3.588 3.960 -0.123 0.000 0.237 21 G C 0.158 174.935 174.900 -0.205 0.000 1.002 21 G CA 0.406 45.393 45.100 -0.189 0.000 0.702 21 G HN -0.405 7.671 8.290 -0.174 0.109 0.515 22 A N -0.774 121.906 122.820 -0.233 0.000 2.066 22 A HA -0.187 4.078 4.320 -0.092 0.000 0.218 22 A C 0.436 177.921 177.584 -0.164 0.000 1.157 22 A CA 1.661 53.609 52.037 -0.148 0.000 0.670 22 A CB 0.209 19.161 19.000 -0.081 0.000 0.804 22 A HN -0.695 7.274 8.150 -0.265 0.022 0.453 23 D N -1.913 118.262 120.400 -0.374 0.000 2.104 23 D HA -0.389 4.197 4.640 -0.091 0.000 0.194 23 D C 1.812 178.089 176.300 -0.038 0.000 0.994 23 D CA 3.814 57.657 54.000 -0.262 0.000 0.830 23 D CB -0.106 40.350 40.800 -0.573 0.000 0.959 23 D HN 0.210 8.165 8.370 -0.614 0.047 0.452 24 K N -1.909 118.449 120.400 -0.071 0.000 2.097 24 K HA -0.308 4.042 4.320 0.051 0.000 0.205 24 K C 2.290 178.927 176.600 0.061 0.000 1.050 24 K CA 3.043 59.332 56.287 0.003 0.000 0.938 24 K CB 0.172 32.641 32.500 -0.052 0.000 0.718 24 K HN -0.790 7.367 8.250 -0.154 0.000 0.442 25 V N -2.476 117.452 119.914 0.024 0.000 2.453 25 V HA -0.296 3.858 4.120 0.058 0.000 0.247 25 V C 1.832 177.986 176.094 0.099 0.000 1.048 25 V CA 3.209 65.537 62.300 0.048 0.000 1.049 25 V CB -0.403 31.426 31.823 0.011 0.000 0.672 25 V HN -0.850 7.316 8.190 -0.022 0.011 0.457 26 V N -1.462 118.511 119.914 0.099 0.000 2.626 26 V HA -0.294 4.132 4.120 0.183 -0.196 0.252 26 V C 1.552 177.769 176.094 0.205 0.000 1.067 26 V CA 3.070 65.470 62.300 0.166 0.000 1.081 26 V CB -1.028 30.885 31.823 0.150 0.000 0.686 26 V HN 0.394 8.436 8.190 0.054 0.180 0.468 27 H N 1.770 120.893 119.070 0.088 0.000 2.352 27 H HA -0.437 4.156 4.556 0.061 0.000 0.299 27 H C 1.051 176.410 175.328 0.052 0.000 1.097 27 H CA 4.436 60.519 56.048 0.059 0.000 1.311 27 H CB 0.333 30.111 29.762 0.027 0.000 1.377 27 H HN 0.363 8.550 8.280 0.216 0.223 0.504 28 A N -0.738 122.219 122.820 0.228 0.000 1.873 28 A HA -0.364 4.058 4.320 0.170 0.000 0.218 28 A C 1.949 179.615 177.584 0.137 0.000 1.193 28 A CA 3.044 55.181 52.037 0.167 0.000 0.629 28 A CB -1.052 18.030 19.000 0.136 0.000 0.826 28 A HN -0.447 7.747 8.150 0.223 0.090 0.447 29 F N -0.923 119.035 119.950 0.013 0.000 2.091 29 F HA -0.457 4.089 4.527 0.030 0.000 0.299 29 F C 1.234 176.977 175.800 -0.094 0.000 1.103 29 F CA 2.350 60.349 58.000 -0.001 0.000 1.228 29 F CB -0.139 38.882 39.000 0.034 0.000 0.984 29 F HN -0.782 7.631 8.300 0.309 0.073 0.477 30 K N -2.832 117.400 120.400 -0.279 0.000 2.059 30 K HA -0.481 3.482 4.320 -0.595 0.000 0.212 30 K C 3.073 179.401 176.600 -0.453 0.000 1.050 30 K CA 3.047 59.053 56.287 -0.468 0.000 0.927 30 K CB -0.778 31.443 32.500 -0.465 0.000 0.714 30 K HN 0.182 8.246 8.250 -0.016 0.176 0.447 31 E N -2.153 117.877 120.200 -0.283 0.000 2.216 31 E HA -0.221 4.016 4.350 -0.189 0.000 0.192 31 E C 2.174 178.673 176.600 -0.168 0.000 0.988 31 E CA 1.794 58.091 56.400 -0.172 0.000 0.834 31 E CB -0.281 29.402 29.700 -0.029 0.000 0.772 31 E HN -0.452 7.775 8.360 -0.215 0.003 0.479 32 Q N -1.379 118.317 119.800 -0.174 0.000 2.226 32 Q HA -0.299 4.038 4.340 -0.005 0.000 0.204 32 Q C 2.098 177.984 176.000 -0.190 0.000 0.975 32 Q CA 2.483 58.232 55.803 -0.090 0.000 0.866 32 Q CB -0.023 28.756 28.738 0.068 0.000 0.915 32 Q HN -0.156 7.781 8.270 -0.171 0.231 0.440 33 L N -2.740 118.107 121.223 -0.627 0.000 1.978 33 L HA -0.276 3.256 4.340 -1.346 0.000 0.218 33 L C 1.141 177.866 176.870 -0.242 0.000 1.075 33 L CA 2.937 57.266 54.840 -0.851 0.000 0.767 33 L CB 0.260 41.714 42.059 -1.008 0.000 0.890 33 L HN -0.113 7.636 8.230 -0.785 0.011 0.434 34 K N -8.376 111.897 120.400 -0.213 0.000 3.580 34 K HA -0.427 3.848 4.320 -0.099 -0.014 0.288 34 K C -0.686 175.882 176.600 -0.052 0.000 1.160 34 K CA 1.703 57.937 56.287 -0.089 0.000 1.053 34 K CB -2.425 30.059 32.500 -0.025 0.000 1.362 34 K HN -0.315 7.754 8.250 -0.302 0.000 0.436 35 I N -6.124 114.420 120.570 -0.044 0.000 8.541 35 I HA -0.466 3.755 4.170 0.025 -0.035 0.126 35 I C -0.539 175.582 176.117 0.007 0.000 1.723 35 I CA 1.484 62.775 61.300 -0.015 0.000 2.209 35 I CB -0.763 37.203 38.000 -0.056 0.000 3.608 35 I HN -0.041 7.932 8.210 -0.050 0.207 0.219 36 D N -0.919 119.482 120.400 0.002 0.000 2.278 36 D HA 0.069 4.712 4.640 0.004 0.000 0.228 36 D C -0.954 175.344 176.300 -0.004 0.000 1.364 36 D CA 1.181 55.183 54.000 0.005 0.000 1.345 36 D CB 1.562 42.370 40.800 0.013 0.000 1.961 36 D HN 0.146 8.513 8.370 -0.005 0.000 0.396 37 I N -7.571 112.996 120.570 -0.005 0.000 4.099 37 I HA 0.273 4.435 4.170 -0.013 0.000 0.386 37 I C -1.124 174.986 176.117 -0.012 0.000 1.097 37 I CA -0.374 60.920 61.300 -0.010 0.000 1.171 37 I CB 1.715 39.711 38.000 -0.007 0.000 2.580 37 I HN -0.242 7.967 8.210 -0.001 0.000 0.801 38 G N -0.785 108.010 108.800 -0.010 0.000 4.264 38 G HA2 -0.030 3.922 3.960 -0.014 0.000 0.204 38 G HA3 -0.030 3.925 3.960 -0.009 0.000 0.204 38 G C -2.643 172.261 174.900 0.006 0.000 1.003 38 G CA 0.883 45.978 45.100 -0.008 0.000 0.998 38 G HN -0.353 7.932 8.290 -0.008 0.000 0.361 39 D N -1.732 118.684 120.400 0.027 0.000 2.745 39 D HA 0.227 4.923 4.640 0.095 0.000 0.221 39 D C 0.046 176.409 176.300 0.106 0.000 1.237 39 D CA -0.820 53.235 54.000 0.092 0.000 0.781 39 D CB 2.708 43.578 40.800 0.116 0.000 1.575 39 D HN -0.638 7.743 8.370 0.018 0.000 0.482 40 V N 1.419 121.443 119.914 0.184 0.000 2.512 40 V HA -0.480 3.989 4.120 0.187 -0.237 0.177 40 V C -1.649 174.513 176.094 0.114 0.000 1.038 40 V CA 3.413 65.844 62.300 0.218 0.000 1.302 40 V CB 0.071 32.148 31.823 0.423 0.000 1.129 40 V HN 0.294 8.592 8.190 0.180 0.000 0.483 41 T N -0.551 114.052 114.554 0.083 0.000 3.077 41 T HA 0.399 4.775 4.350 0.043 0.000 0.359 41 T C -2.609 172.102 174.700 0.019 0.000 1.108 41 T CA -2.582 59.545 62.100 0.044 0.000 1.170 41 T CB 0.148 69.039 68.868 0.039 0.000 1.045 41 T HN -0.385 7.869 8.240 0.088 0.038 0.505 42 P HA -0.194 4.376 4.420 0.009 -0.144 0.198 42 P C -1.593 175.699 177.300 -0.013 0.000 0.910 42 P CA 0.907 64.010 63.100 0.004 0.000 1.202 42 P CB -0.669 31.032 31.700 0.002 0.000 1.231 43 D N 3.971 124.357 120.400 -0.024 0.000 2.900 43 D HA 0.002 4.610 4.640 -0.054 0.000 0.175 43 D C -1.221 175.032 176.300 -0.078 0.000 1.476 43 D CA 0.153 54.116 54.000 -0.061 0.000 1.488 43 D CB 1.911 42.653 40.800 -0.097 0.000 1.426 43 D HN -0.451 7.915 8.370 -0.006 0.000 0.295 44 G N -0.945 107.807 108.800 -0.080 0.000 2.245 44 G HA2 -0.282 3.710 3.960 -0.017 0.000 0.130 44 G HA3 -0.282 3.690 3.960 -0.091 -0.067 0.130 44 G C 0.353 175.123 174.900 -0.217 0.000 1.040 44 G CA -0.081 44.966 45.100 -0.089 0.000 0.713 44 G HN 0.114 8.371 8.290 -0.055 0.000 0.488 45 R N -0.177 120.141 120.500 -0.302 0.000 2.081 45 R HA -0.276 3.463 4.340 -1.000 0.000 0.235 45 R C 0.529 176.524 176.300 -0.509 0.000 1.131 45 R CA 3.145 58.864 56.100 -0.634 0.000 0.960 45 R CB 0.411 30.360 30.300 -0.586 0.000 0.856 45 R HN -0.388 7.842 8.270 -0.188 -0.073 0.436 46 F N -2.695 117.141 119.950 -0.189 0.000 2.412 46 F HA -0.009 4.446 4.527 -0.119 0.000 0.348 46 F C -0.512 175.234 175.800 -0.090 0.000 1.102 46 F CA 1.069 59.003 58.000 -0.110 0.000 1.196 46 F CB 0.882 39.846 39.000 -0.060 0.000 1.144 46 F HN 0.116 8.991 8.300 0.034 -0.554 0.541 47 S N 0.340 116.121 115.700 0.136 0.000 2.486 47 S HA 0.170 4.684 4.470 0.074 0.000 0.144 47 S C -1.416 173.247 174.600 0.106 0.000 1.542 47 S CA -1.177 57.072 58.200 0.082 0.000 1.262 47 S CB 0.241 63.455 63.200 0.024 0.000 1.462 47 S HN -0.163 8.227 8.310 0.135 0.000 0.381 48 I N 0.455 121.119 120.570 0.156 0.000 2.533 48 I HA 0.539 4.974 4.170 0.196 -0.148 0.284 48 I C -1.246 174.937 176.117 0.110 0.000 1.109 48 I CA -1.815 59.595 61.300 0.184 0.000 1.412 48 I CB -0.732 37.439 38.000 0.286 0.000 1.396 48 I HN -0.236 8.068 8.210 0.156 0.000 0.543 49 D N 4.980 125.438 120.400 0.097 0.000 2.927 49 D HA 0.367 5.050 4.640 0.071 0.000 0.219 49 D C 0.489 176.828 176.300 0.066 0.000 1.248 49 D CA -0.605 53.437 54.000 0.069 0.000 0.861 49 D CB 3.377 44.204 40.800 0.045 0.000 1.677 49 D HN 0.452 8.774 8.370 0.103 0.109 0.511 50 T N -0.830 113.760 114.554 0.060 0.000 2.649 50 T HA -0.383 4.307 4.350 0.061 -0.304 0.268 50 T C 1.425 176.147 174.700 0.037 0.000 1.036 50 T CA 2.754 64.885 62.100 0.051 0.000 1.157 50 T CB -0.087 68.805 68.868 0.041 0.000 0.861 50 T HN 0.280 8.557 8.240 0.061 0.000 0.445 51 L N 0.259 121.499 121.223 0.029 0.000 2.043 51 L HA -0.276 4.074 4.340 0.017 0.000 0.212 51 L C 1.957 178.839 176.870 0.020 0.000 1.075 51 L CA 2.561 57.413 54.840 0.020 0.000 0.752 51 L CB -0.285 41.783 42.059 0.016 0.000 0.891 51 L HN -0.451 7.911 8.230 0.031 -0.113 0.432 52 R N -1.357 119.156 120.500 0.022 0.000 2.070 52 R HA -0.244 4.105 4.340 0.016 0.000 0.232 52 R C 0.270 176.583 176.300 0.021 0.000 1.138 52 R CA 2.379 58.491 56.100 0.020 0.000 0.936 52 R CB 0.079 30.391 30.300 0.020 0.000 0.839 52 R HN -0.400 8.024 8.270 0.026 -0.139 0.429 53 C N -3.610 115.706 119.300 0.027 0.000 2.705 53 C HA -0.147 4.327 4.460 0.025 0.000 0.348 53 C C -0.651 174.356 174.990 0.029 0.000 1.386 53 C CA 1.350 60.385 59.018 0.029 0.000 2.361 53 C CB -0.288 27.473 27.740 0.034 0.000 2.486 53 C HN -0.400 7.848 8.230 0.030 0.000 0.728 54 V N -2.838 117.094 119.914 0.030 0.000 4.830 54 V HA -0.278 3.861 4.120 0.032 0.000 0.274 54 V C -0.195 175.912 176.094 0.022 0.000 0.408 54 V CA 1.068 63.385 62.300 0.029 0.000 0.793 54 V CB -2.053 29.788 31.823 0.030 0.000 0.740 54 V HN 0.356 8.565 8.190 0.031 0.000 1.375 55 G N 0.323 109.135 108.800 0.020 0.000 4.649 55 G HA2 0.256 4.224 3.960 0.014 0.000 0.312 55 G HA3 0.256 4.224 3.960 0.015 0.000 0.312 55 G C -0.163 174.745 174.900 0.014 0.000 1.403 55 G CA -0.046 45.064 45.100 0.016 0.000 1.248 55 G HN -0.448 7.824 8.290 0.021 0.031 0.581 56 G N 0.620 109.429 108.800 0.015 0.000 2.351 56 G HA2 -0.252 3.716 3.960 0.013 0.000 0.297 56 G HA3 -0.252 3.715 3.960 0.011 0.000 0.297 56 G C 0.123 175.030 174.900 0.012 0.000 1.054 56 G CA 0.888 45.996 45.100 0.013 0.000 1.123 56 G HN -0.135 8.165 8.290 0.016 0.000 0.512 57 C N -2.407 116.902 119.300 0.014 0.000 3.484 57 C HA 0.067 4.534 4.460 0.011 0.000 0.543 57 C C 0.975 175.971 174.990 0.012 0.000 1.395 57 C CA 0.112 59.138 59.018 0.013 0.000 2.412 57 C CB -0.550 27.199 27.740 0.015 0.000 3.532 57 C HN -0.128 8.111 8.230 0.016 0.000 0.584 58 A N 2.042 124.870 122.820 0.013 0.000 2.042 58 A HA -0.223 4.163 4.320 0.012 -0.059 0.222 58 A C 1.052 178.641 177.584 0.008 0.000 1.167 58 A CA 2.465 54.509 52.037 0.012 0.000 0.649 58 A CB -0.604 18.405 19.000 0.015 0.000 0.809 58 A HN 0.236 8.395 8.150 0.015 0.000 0.457 59 L N -2.768 118.459 121.223 0.007 0.000 2.622 59 L HA -0.097 4.245 4.340 0.004 0.000 0.233 59 L C -0.545 176.327 176.870 0.003 0.000 1.156 59 L CA -0.074 54.769 54.840 0.005 0.000 0.866 59 L CB -0.218 41.844 42.059 0.005 0.000 0.980 59 L HN -0.462 7.740 8.230 0.008 0.033 0.448 60 A N -1.270 121.552 122.820 0.004 0.000 2.354 60 A HA 0.512 4.832 4.320 0.000 0.000 0.321 60 A C -3.251 174.334 177.584 0.002 0.000 1.125 60 A CA -2.580 49.459 52.037 0.002 0.000 0.799 60 A CB 1.342 20.344 19.000 0.004 0.000 1.293 60 A HN 0.062 8.060 8.150 0.006 0.155 0.452 61 P HA 0.037 4.456 4.420 -0.002 0.000 0.281 61 P C -1.638 175.664 177.300 0.004 0.000 1.286 61 P CA -0.146 62.953 63.100 -0.002 0.000 0.772 61 P CB -0.363 31.331 31.700 -0.009 0.000 0.862 62 I N 5.745 126.319 120.570 0.008 0.000 2.404 62 I HA 0.099 4.281 4.170 0.021 0.000 0.293 62 I C -0.918 175.210 176.117 0.018 0.000 0.992 62 I CA -0.438 60.872 61.300 0.017 0.000 1.149 62 I CB 2.184 40.195 38.000 0.018 0.000 1.315 62 I HN -0.099 8.115 8.210 0.006 0.000 0.446 63 V N 4.788 124.725 119.914 0.038 0.000 2.623 63 V HA 0.317 4.456 4.120 0.031 0.000 0.304 63 V C -1.932 174.215 176.094 0.089 0.000 1.054 63 V CA -1.800 60.532 62.300 0.053 0.000 0.882 63 V CB 2.589 34.442 31.823 0.050 0.000 1.002 63 V HN -0.090 8.129 8.190 0.048 0.000 0.424 64 M N 6.561 126.201 119.600 0.067 0.000 2.364 64 M HA 0.349 4.857 4.480 0.046 0.000 0.334 64 M C -2.288 174.016 176.300 0.007 0.000 1.107 64 M CA -0.947 54.377 55.300 0.039 0.000 0.988 64 M CB 3.171 35.783 32.600 0.020 0.000 1.673 64 M HN -0.205 8.118 8.290 0.055 0.000 0.441 65 V N 2.683 122.527 119.914 -0.117 0.000 2.376 65 V HA 0.375 4.509 4.120 -0.117 -0.084 0.287 65 V C 0.186 176.155 176.094 -0.208 0.000 1.015 65 V CA -2.416 59.743 62.300 -0.236 0.000 0.834 65 V CB 0.155 31.601 31.823 -0.627 0.000 1.001 65 V HN 0.437 8.635 8.190 -0.138 -0.091 0.428 66 G N 7.744 116.508 108.800 -0.060 0.000 2.578 66 G HA2 -0.417 3.556 3.960 0.007 0.000 0.313 66 G HA3 -0.417 3.571 3.960 0.047 0.000 0.313 66 G C 0.578 175.439 174.900 -0.066 0.000 1.324 66 G CA 0.992 46.081 45.100 -0.019 0.000 0.955 66 G HN 0.435 8.604 8.290 -0.025 0.106 0.541 67 E N 1.283 121.449 120.200 -0.056 0.000 2.335 67 E HA -0.045 4.281 4.350 -0.038 0.000 0.191 67 E C 0.039 176.571 176.600 -0.114 0.000 1.150 67 E CA 0.450 56.815 56.400 -0.058 0.000 1.001 67 E CB -1.583 28.102 29.700 -0.025 0.000 1.127 67 E HN 0.339 8.691 8.360 -0.012 0.000 0.462 68 K N -2.346 117.919 120.400 -0.224 0.000 2.306 68 K HA 0.105 4.328 4.320 -0.161 0.000 0.200 68 K C 0.014 176.591 176.600 -0.037 0.000 1.083 68 K CA -0.485 55.628 56.287 -0.290 0.000 0.959 68 K CB 1.352 33.283 32.500 -0.948 0.000 0.994 68 K HN 0.018 7.875 8.250 -0.230 0.254 0.492 69 V N -0.280 119.589 119.914 -0.074 0.000 4.511 69 V HA -0.446 3.849 4.120 0.045 -0.148 0.437 69 V C -1.001 175.320 176.094 0.378 0.000 0.684 69 V CA 1.523 63.876 62.300 0.089 0.000 1.739 69 V CB -1.399 30.464 31.823 0.068 0.000 2.089 69 V HN -0.281 7.715 8.190 -0.168 0.093 0.487 70 Y N 5.585 125.925 120.300 0.066 0.000 3.114 70 Y HA 0.288 4.858 4.550 0.034 0.000 0.325 70 Y C -0.158 175.752 175.900 0.018 0.000 1.397 70 Y CA -2.478 55.672 58.100 0.083 0.000 1.008 70 Y CB 2.533 41.167 38.460 0.289 0.000 1.338 70 Y HN -0.007 8.442 8.280 0.281 0.000 0.730 71 G N -4.146 104.729 108.800 0.125 0.000 3.979 71 G HA2 0.096 4.056 3.960 0.000 0.000 0.287 71 G HA3 0.096 4.026 3.960 -0.050 0.000 0.287 71 G C -1.778 173.038 174.900 -0.140 0.000 1.011 71 G CA -1.005 44.081 45.100 -0.023 0.000 0.818 71 G HN 0.322 8.697 8.290 0.141 0.000 0.470 72 N N 1.876 120.400 118.700 -0.293 0.000 2.482 72 N HA 0.019 4.557 4.740 -0.335 0.000 0.242 72 N C -0.772 174.434 175.510 -0.506 0.000 1.100 72 N CA -0.116 52.625 53.050 -0.516 0.000 0.946 72 N CB 0.002 37.768 38.487 -1.201 0.000 1.227 72 N HN -0.704 7.555 8.380 -0.202 0.000 0.508 73 V N 1.097 120.803 119.914 -0.347 0.000 4.791 73 V HA 0.142 3.978 4.120 -0.473 0.000 0.158 73 V C -0.221 175.760 176.094 -0.188 0.000 1.013 73 V CA 0.118 62.229 62.300 -0.316 0.000 1.393 73 V CB 1.011 32.749 31.823 -0.142 0.000 2.056 73 V HN -0.591 7.460 8.190 -0.231 0.000 0.477 74 T N -1.523 112.986 114.554 -0.076 0.000 3.469 74 T HA 0.443 4.916 4.350 0.036 -0.101 0.242 74 T C -2.223 172.475 174.700 -0.003 0.000 0.994 74 T CA -0.002 62.093 62.100 -0.008 0.000 1.152 74 T CB 0.812 69.677 68.868 -0.005 0.000 1.205 74 T HN 0.016 8.208 8.240 -0.081 0.000 0.372 75 P HA -0.032 4.383 4.420 -0.009 0.000 0.237 75 P C -0.563 176.730 177.300 -0.012 0.000 1.788 75 P CA -0.074 63.018 63.100 -0.014 0.000 1.061 75 P CB -1.882 29.807 31.700 -0.019 0.000 1.967 76 G N 3.204 112.003 108.800 -0.002 0.000 2.267 76 G HA2 -0.461 3.505 3.960 0.010 0.000 0.257 76 G HA3 -0.461 3.497 3.960 -0.004 0.000 0.257 76 G C 0.914 175.809 174.900 -0.008 0.000 0.998 76 G CA 0.478 45.578 45.100 -0.000 0.000 0.620 76 G HN 0.398 8.637 8.290 0.008 0.056 0.529 77 Q N -0.093 119.693 119.800 -0.025 0.000 2.297 77 Q HA -0.174 4.142 4.340 -0.040 0.000 0.204 77 Q C 1.665 177.632 176.000 -0.053 0.000 0.962 77 Q CA 2.100 57.876 55.803 -0.046 0.000 0.879 77 Q CB -0.379 28.320 28.738 -0.065 0.000 0.947 77 Q HN 0.573 8.726 8.270 -0.026 0.102 0.462 78 V N -3.813 116.085 119.914 -0.027 0.000 2.231 78 V HA -0.588 3.507 4.120 -0.041 0.000 0.250 78 V C 1.102 177.221 176.094 0.041 0.000 1.058 78 V CA 3.565 65.874 62.300 0.016 0.000 1.022 78 V CB -0.681 31.203 31.823 0.102 0.000 0.640 78 V HN -0.276 7.840 8.190 -0.014 0.066 0.445 79 K N -2.756 117.671 120.400 0.045 0.000 2.097 79 K HA -0.207 4.439 4.320 0.084 -0.275 0.206 79 K C 2.242 178.864 176.600 0.036 0.000 1.049 79 K CA 2.556 58.876 56.287 0.054 0.000 0.933 79 K CB -0.353 32.172 32.500 0.041 0.000 0.717 79 K HN -0.496 7.774 8.250 0.033 0.000 0.442 80 K N -0.837 119.566 120.400 0.005 0.000 2.067 80 K HA -0.112 4.212 4.320 0.005 0.000 0.203 80 K C 2.759 179.342 176.600 -0.028 0.000 1.048 80 K CA 2.392 58.674 56.287 -0.009 0.000 0.954 80 K CB 0.001 32.487 32.500 -0.023 0.000 0.737 80 K HN -0.814 7.407 8.250 -0.004 0.027 0.444 81 I N -0.673 119.855 120.570 -0.070 0.000 2.756 81 I HA -0.199 3.898 4.170 -0.121 0.000 0.262 81 I C 1.641 177.680 176.117 -0.130 0.000 1.225 81 I CA 0.474 61.689 61.300 -0.142 0.000 1.472 81 I CB -1.708 36.150 38.000 -0.237 0.000 1.094 81 I HN 0.116 8.286 8.210 -0.067 0.000 0.454 82 L N 1.138 122.356 121.223 -0.008 0.000 2.083 82 L HA -0.205 4.377 4.340 0.224 -0.107 0.209 82 L C 0.320 177.295 176.870 0.175 0.000 1.083 82 L CA 2.539 57.472 54.840 0.155 0.000 0.752 82 L CB -0.483 41.702 42.059 0.209 0.000 0.899 82 L HN 0.205 8.280 8.230 0.004 0.158 0.433 83 A N -3.863 119.018 122.820 0.101 0.000 2.024 83 A HA -0.308 4.076 4.320 0.108 0.000 0.220 83 A C 1.413 179.067 177.584 0.117 0.000 1.164 83 A CA 2.426 54.520 52.037 0.094 0.000 0.643 83 A CB -0.433 18.596 19.000 0.049 0.000 0.806 83 A HN -0.711 7.385 8.150 0.065 0.093 0.451 84 E N -3.231 117.038 120.200 0.116 0.000 2.152 84 E HA -0.196 4.230 4.350 0.127 0.000 0.192 84 E C 0.946 177.866 176.600 0.534 0.000 0.983 84 E CA 1.704 58.221 56.400 0.196 0.000 0.818 84 E CB 0.466 30.165 29.700 -0.002 0.000 0.758 84 E HN -0.534 7.710 8.360 0.060 0.152 0.467 85 Y N 0.000 120.428 120.300 0.213 0.000 2.660 85 Y HA 0.000 4.613 4.550 0.104 0.000 0.201 85 Y CA 0.000 58.131 58.100 0.051 0.000 1.940 85 Y CB 0.000 38.454 38.460 -0.009 0.000 1.050 85 Y HN 0.000 8.399 8.280 0.412 0.128 0.758