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 1a2i_1_A DATA FIRST_RESID 1 DATA SEQUENCE APKAPADGLK MEATKQPVVF NHSTHKSVKC GDCHHPVNGK EDYRKCGTAG DATA SEQUENCE CHDSMDKKDK SAKGYYHVMH DKNTKFKSCV GCHVEVAGAD AAKKKDLTGC DATA SEQUENCE KKSKCHE 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 A HA 0.000 4.328 4.320 0.014 0.000 0.244 1 A C 0.000 177.611 177.584 0.044 0.000 1.274 1 A CA 0.000 52.057 52.037 0.033 0.000 0.836 1 A CB 0.000 19.038 19.000 0.063 0.000 0.831 2 P HA 0.045 4.486 4.420 0.036 0.000 0.236 2 P C -0.893 176.439 177.300 0.053 0.000 1.177 2 P CA -0.124 63.019 63.100 0.071 0.000 0.773 2 P CB 0.459 32.221 31.700 0.102 0.000 0.878 3 K N -3.444 117.003 120.400 0.078 0.000 1.929 3 K HA -0.337 3.982 4.320 -0.002 0.000 0.545 3 K C -1.203 175.296 176.600 -0.168 0.000 1.695 3 K CA 0.276 56.551 56.287 -0.021 0.000 1.020 3 K CB 0.309 32.797 32.500 -0.021 0.000 1.614 3 K HN -0.413 7.875 8.250 0.144 0.048 0.730 4 A N 0.653 123.338 122.820 -0.224 0.000 2.371 4 A HA 0.159 4.123 4.320 -0.594 0.000 0.257 4 A C -2.015 175.409 177.584 -0.267 0.000 1.089 4 A CA -1.065 50.746 52.037 -0.377 0.000 0.794 4 A CB -0.439 18.395 19.000 -0.276 0.000 1.029 4 A HN 0.110 8.171 8.150 -0.148 0.000 0.488 5 P HA 0.020 4.380 4.420 -0.100 0.000 0.275 5 P C -0.830 176.439 177.300 -0.052 0.000 1.266 5 P CA -0.837 62.175 63.100 -0.146 0.000 0.793 5 P CB 0.703 32.339 31.700 -0.107 0.000 1.074 6 A N -0.461 122.358 122.820 -0.002 0.000 2.364 6 A HA -0.149 4.178 4.320 0.012 0.000 0.258 6 A C -0.507 177.115 177.584 0.063 0.000 1.131 6 A CA 0.087 52.138 52.037 0.023 0.000 0.800 6 A CB 0.259 19.272 19.000 0.021 0.000 1.086 6 A HN 0.110 8.259 8.150 -0.002 0.000 0.508 7 D N -3.577 116.853 120.400 0.050 0.000 2.388 7 D HA -0.172 4.518 4.640 0.083 0.000 0.254 7 D C 0.688 177.022 176.300 0.056 0.000 1.111 7 D CA -0.777 53.256 54.000 0.055 0.000 0.993 7 D CB 0.647 41.461 40.800 0.022 0.000 1.118 7 D HN -0.228 8.161 8.370 0.032 0.000 0.502 8 G N -1.804 107.028 108.800 0.053 0.000 2.137 8 G HA2 -0.337 3.649 3.960 0.045 0.000 0.237 8 G HA3 -0.337 3.650 3.960 0.045 0.000 0.237 8 G C 0.005 174.955 174.900 0.083 0.000 1.002 8 G CA 0.089 45.222 45.100 0.055 0.000 0.702 8 G HN 0.205 8.671 8.290 0.040 -0.152 0.515 9 L N 1.648 122.945 121.223 0.124 0.000 2.433 9 L HA 0.088 4.502 4.340 0.124 0.000 0.284 9 L C -1.829 175.135 176.870 0.157 0.000 1.120 9 L CA 0.268 55.203 54.840 0.159 0.000 0.879 9 L CB -0.631 41.577 42.059 0.249 0.000 1.232 9 L HN -0.529 7.758 8.230 0.135 0.024 0.454 10 K N 7.122 127.590 120.400 0.113 0.000 2.208 10 K HA 0.874 5.392 4.320 0.117 -0.128 0.247 10 K C -1.168 175.488 176.600 0.093 0.000 0.953 10 K CA -1.566 54.782 56.287 0.102 0.000 0.837 10 K CB 2.859 35.409 32.500 0.082 0.000 1.131 10 K HN -0.292 8.015 8.250 0.095 0.000 0.431 11 M N 0.248 119.907 119.600 0.098 0.000 2.093 11 M HA 0.270 4.795 4.480 0.075 0.000 0.297 11 M C -1.331 175.037 176.300 0.114 0.000 0.938 11 M CA -0.234 55.126 55.300 0.100 0.000 0.920 11 M CB 2.264 34.942 32.600 0.131 0.000 1.517 11 M HN 0.587 8.939 8.290 0.103 0.000 0.427 12 E N 6.920 127.168 120.200 0.080 0.000 2.597 12 E HA 0.158 4.577 4.350 0.115 0.000 0.235 12 E C -1.581 175.051 176.600 0.054 0.000 1.155 12 E CA -0.429 56.021 56.400 0.082 0.000 1.199 12 E CB -1.158 28.581 29.700 0.064 0.000 1.409 12 E HN 0.524 8.918 8.360 0.058 0.000 0.453 13 A N 2.248 125.102 122.820 0.058 0.000 2.220 13 A HA 0.174 4.470 4.320 -0.039 0.000 0.211 13 A C -0.876 176.736 177.584 0.047 0.000 1.176 13 A CA 1.034 53.055 52.037 -0.027 0.000 0.834 13 A CB 0.905 19.747 19.000 -0.262 0.000 0.868 13 A HN -0.240 7.945 8.150 0.124 0.039 0.488 14 T N -5.303 109.333 114.554 0.136 0.000 2.831 14 T HA 0.198 4.608 4.350 0.100 0.000 0.287 14 T C -0.591 174.175 174.700 0.111 0.000 1.070 14 T CA -1.716 60.471 62.100 0.145 0.000 1.010 14 T CB 1.947 70.967 68.868 0.253 0.000 1.264 14 T HN -0.998 7.300 8.240 0.165 0.041 0.532 15 K N -1.816 118.634 120.400 0.082 0.000 2.442 15 K HA -0.172 4.178 4.320 0.050 0.000 0.198 15 K C 0.062 176.707 176.600 0.075 0.000 1.044 15 K CA 1.327 57.648 56.287 0.056 0.000 0.948 15 K CB 0.089 32.603 32.500 0.024 0.000 0.762 15 K HN 0.214 8.507 8.250 0.071 0.000 0.472 16 Q N -0.835 119.039 119.800 0.123 0.000 2.454 16 Q HA 0.387 4.803 4.340 0.126 0.000 0.255 16 Q C -2.438 173.714 176.000 0.254 0.000 1.034 16 Q CA -3.184 52.719 55.803 0.167 0.000 0.736 16 Q CB 1.099 29.899 28.738 0.104 0.000 1.210 16 Q HN -0.566 7.734 8.270 0.154 0.062 0.500 17 P HA 0.153 4.842 4.420 0.177 -0.163 0.274 17 P C -1.594 175.805 177.300 0.164 0.000 1.246 17 P CA -0.959 62.243 63.100 0.169 0.000 0.795 17 P CB 1.177 32.948 31.700 0.118 0.000 1.006 18 V N -1.874 118.106 119.914 0.111 0.000 3.049 18 V HA 0.157 4.294 4.120 0.029 0.000 0.309 18 V C -1.305 174.830 176.094 0.069 0.000 1.148 18 V CA -0.992 61.335 62.300 0.046 0.000 0.990 18 V CB 4.550 36.352 31.823 -0.035 0.000 1.039 18 V HN -0.349 7.910 8.190 0.116 0.000 0.430 19 V N 3.162 123.114 119.914 0.063 0.000 2.376 19 V HA 0.140 4.440 4.120 0.108 -0.116 0.287 19 V C -1.342 174.828 176.094 0.126 0.000 1.015 19 V CA -0.492 61.861 62.300 0.089 0.000 0.834 19 V CB 0.856 32.715 31.823 0.059 0.000 1.001 19 V HN 0.418 8.629 8.190 0.034 0.000 0.428 20 F N 9.173 129.109 119.950 -0.024 0.000 2.457 20 F HA 0.165 4.670 4.527 -0.036 0.000 0.330 20 F C -2.493 173.298 175.800 -0.015 0.000 1.069 20 F CA -1.318 56.651 58.000 -0.053 0.000 1.009 20 F CB 4.271 43.191 39.000 -0.132 0.000 1.276 20 F HN 0.968 9.319 8.300 0.264 0.107 0.492 21 N N -0.873 117.283 118.700 -0.906 0.000 2.287 21 N HA 0.237 4.862 4.740 -0.191 0.000 0.289 21 N C -1.224 173.853 175.510 -0.722 0.000 1.066 21 N CA -0.286 52.457 53.050 -0.511 0.000 0.841 21 N CB 3.507 41.830 38.487 -0.274 0.000 1.599 21 N HN -0.051 7.161 8.380 -1.946 0.000 0.476 22 H N 2.101 121.041 119.070 -0.217 0.000 2.547 22 H HA 0.114 4.634 4.556 -0.061 0.000 0.272 22 H C 0.997 176.292 175.328 -0.054 0.000 0.971 22 H CA 2.762 58.769 56.048 -0.070 0.000 1.245 22 H CB 1.137 30.918 29.762 0.031 0.000 1.440 22 H HN 0.589 8.917 8.280 0.080 0.000 0.540 23 S N -3.634 112.075 115.700 0.014 0.000 2.607 23 S HA -0.127 4.349 4.470 0.010 0.000 0.224 23 S C 0.600 175.154 174.600 -0.077 0.000 0.969 23 S CA 0.947 59.136 58.200 -0.018 0.000 0.927 23 S CB -0.178 63.008 63.200 -0.023 0.000 0.772 23 S HN -0.270 8.009 8.310 -0.008 0.026 0.533 24 T N 0.435 114.904 114.554 -0.141 0.000 3.018 24 T HA 0.133 4.356 4.350 -0.212 0.000 0.246 24 T C 0.721 175.210 174.700 -0.352 0.000 1.026 24 T CA 1.968 63.907 62.100 -0.269 0.000 1.081 24 T CB 0.907 69.555 68.868 -0.367 0.000 0.970 24 T HN -0.674 7.408 8.240 -0.142 0.073 0.475 25 H N 0.143 119.111 119.070 -0.170 0.000 2.605 25 H HA 0.243 4.765 4.556 -0.056 0.000 0.308 25 H C 0.614 175.936 175.328 -0.009 0.000 1.080 25 H CA -0.432 55.571 56.048 -0.075 0.000 1.119 25 H CB -0.895 28.840 29.762 -0.045 0.000 1.479 25 H HN -0.391 7.800 8.280 -0.006 0.085 0.537 26 K N -1.027 119.398 120.400 0.041 0.000 2.097 26 K HA -0.209 4.159 4.320 0.079 0.000 0.205 26 K C 1.124 177.750 176.600 0.043 0.000 1.050 26 K CA 2.501 58.816 56.287 0.047 0.000 0.938 26 K CB 0.005 32.512 32.500 0.013 0.000 0.718 26 K HN -0.189 7.954 8.250 -0.027 0.090 0.442 27 S N -3.278 112.434 115.700 0.020 0.000 2.522 27 S HA -0.120 4.362 4.470 0.021 0.000 0.227 27 S C 0.289 174.918 174.600 0.048 0.000 0.986 27 S CA 0.278 58.490 58.200 0.020 0.000 0.929 27 S CB 0.447 63.642 63.200 -0.008 0.000 0.769 27 S HN -0.009 8.289 8.310 -0.010 0.006 0.529 28 V N 2.009 121.974 119.914 0.084 0.000 2.607 28 V HA -0.102 4.074 4.120 0.094 0.000 0.289 28 V C -0.331 175.833 176.094 0.117 0.000 1.053 28 V CA -0.252 62.118 62.300 0.117 0.000 0.996 28 V CB 0.802 32.739 31.823 0.191 0.000 0.995 28 V HN -0.857 7.189 8.190 0.096 0.201 0.476 29 K N 4.669 125.133 120.400 0.106 0.000 2.350 29 K HA -0.025 4.356 4.320 0.102 0.000 0.279 29 K C 1.732 178.413 176.600 0.135 0.000 1.027 29 K CA 0.329 56.681 56.287 0.108 0.000 0.969 29 K CB 0.839 33.396 32.500 0.096 0.000 0.954 29 K HN 0.178 8.487 8.250 0.098 0.000 0.474 30 C N 3.178 122.570 119.300 0.153 0.000 2.422 30 C HA -0.192 4.416 4.460 0.247 0.000 0.279 30 C C 2.130 177.259 174.990 0.233 0.000 1.305 30 C CA 2.023 61.171 59.018 0.216 0.000 1.757 30 C CB -0.889 26.966 27.740 0.191 0.000 1.962 30 C HN 0.715 9.026 8.230 0.135 0.000 0.499 31 G N -3.140 105.764 108.800 0.173 0.000 2.848 31 G HA2 -0.121 4.083 3.960 0.154 0.000 0.208 31 G HA3 -0.121 3.917 3.960 0.130 0.000 0.208 31 G C 0.563 175.533 174.900 0.117 0.000 1.152 31 G CA 1.207 46.394 45.100 0.144 0.000 0.789 31 G HN 0.392 8.763 8.290 0.153 0.011 0.531 32 D N 0.222 120.686 120.400 0.107 0.000 2.194 32 D HA 0.069 4.775 4.640 0.110 0.000 0.204 32 D C -0.017 176.302 176.300 0.031 0.000 0.964 32 D CA 2.536 56.589 54.000 0.088 0.000 0.846 32 D CB 0.752 41.606 40.800 0.089 0.000 0.962 32 D HN 0.147 8.359 8.370 0.119 0.229 0.490 33 C N -3.616 115.665 119.300 -0.031 0.000 2.426 33 C HA 0.089 4.449 4.460 -0.167 0.000 0.318 33 C C 1.371 176.186 174.990 -0.291 0.000 1.451 33 C CA 0.578 59.471 59.018 -0.209 0.000 2.090 33 C CB 1.711 29.230 27.740 -0.368 0.000 2.151 33 C HN -0.741 7.503 8.230 0.023 0.000 0.608 34 H N 0.792 119.807 119.070 -0.091 0.000 3.319 34 H HA 0.089 4.484 4.556 -0.269 0.000 0.213 34 H C -0.379 174.815 175.328 -0.224 0.000 1.782 34 H CA -0.856 55.098 56.048 -0.156 0.000 1.339 34 H CB -2.258 27.515 29.762 0.019 0.000 1.651 34 H HN 0.115 8.404 8.280 0.015 0.000 0.622 35 H N 2.278 121.247 119.070 -0.167 0.000 3.119 35 H HA -0.148 4.449 4.556 -0.178 -0.148 0.334 35 H C -1.501 173.715 175.328 -0.187 0.000 1.042 35 H CA -1.366 54.484 56.048 -0.329 0.000 1.354 35 H CB -0.491 28.621 29.762 -1.084 0.000 1.285 35 H HN -0.097 7.923 8.280 -0.301 0.080 0.601 36 P HA -0.038 4.518 4.420 0.032 -0.117 0.276 36 P C -1.283 176.113 177.300 0.159 0.000 1.230 36 P CA -0.518 62.634 63.100 0.086 0.000 0.776 36 P CB 1.028 32.792 31.700 0.106 0.000 0.888 37 V N 5.379 125.350 119.914 0.095 0.000 2.409 37 V HA 0.066 4.289 4.120 0.172 0.000 0.290 37 V C -0.094 176.040 176.094 0.068 0.000 1.017 37 V CA -1.008 61.361 62.300 0.114 0.000 0.841 37 V CB 0.914 32.792 31.823 0.093 0.000 1.003 37 V HN -0.090 8.122 8.190 0.037 0.000 0.426 38 N N 8.365 127.111 118.700 0.077 0.000 2.984 38 N HA -0.248 4.523 4.740 0.053 0.000 0.227 38 N C -0.033 175.503 175.510 0.044 0.000 0.903 38 N CA 0.814 53.894 53.050 0.050 0.000 0.995 38 N CB 0.013 38.518 38.487 0.030 0.000 1.065 38 N HN 0.885 9.326 8.380 0.102 0.000 0.585 39 G N -4.141 104.691 108.800 0.055 0.000 2.176 39 G HA2 -0.396 3.600 3.960 0.060 0.000 0.232 39 G HA3 -0.396 3.587 3.960 0.038 0.000 0.232 39 G C -1.628 173.287 174.900 0.026 0.000 0.986 39 G CA -0.192 44.935 45.100 0.046 0.000 0.643 39 G HN 0.119 8.374 8.290 0.072 0.078 0.522 40 K N 1.152 121.560 120.400 0.015 0.000 2.164 40 K HA 0.268 4.579 4.320 -0.016 0.000 0.258 40 K C -1.513 175.072 176.600 -0.025 0.000 0.951 40 K CA -0.881 55.398 56.287 -0.013 0.000 0.844 40 K CB 1.644 34.130 32.500 -0.023 0.000 1.099 40 K HN -0.597 7.510 8.250 0.022 0.156 0.435 41 E N 4.442 124.610 120.200 -0.053 0.000 2.158 41 E HA 0.164 4.487 4.350 -0.047 0.000 0.271 41 E C -1.154 175.337 176.600 -0.182 0.000 0.911 41 E CA -0.532 55.823 56.400 -0.075 0.000 0.767 41 E CB 1.905 31.581 29.700 -0.039 0.000 1.120 41 E HN 0.224 8.547 8.360 -0.062 0.000 0.405 42 D N 2.654 122.940 120.400 -0.191 0.000 2.602 42 D HA -0.002 4.308 4.640 -0.550 0.000 0.236 42 D C -1.086 175.084 176.300 -0.215 0.000 1.209 42 D CA -1.197 52.612 54.000 -0.319 0.000 0.831 42 D CB 1.248 41.937 40.800 -0.186 0.000 1.478 42 D HN 0.055 8.364 8.370 -0.103 0.000 0.438 43 Y N -0.898 119.255 120.300 -0.245 0.000 2.676 43 Y HA 0.163 4.218 4.550 -0.825 0.000 0.338 43 Y C 0.004 175.790 175.900 -0.190 0.000 1.057 43 Y CA -1.890 55.954 58.100 -0.426 0.000 1.314 43 Y CB -0.626 37.607 38.460 -0.378 0.000 1.164 43 Y HN 0.206 8.230 8.280 -0.427 0.000 0.509 44 R N 1.971 122.523 120.500 0.087 0.000 2.960 44 R HA 0.242 4.625 4.340 0.071 0.000 0.249 44 R C -1.412 174.989 176.300 0.167 0.000 1.192 44 R CA -1.875 54.284 56.100 0.100 0.000 1.035 44 R CB 3.953 34.283 30.300 0.049 0.000 1.234 44 R HN -0.039 8.327 8.270 0.160 0.000 0.493 45 K N -0.263 120.198 120.400 0.101 0.000 2.234 45 K HA 0.189 4.573 4.320 0.107 0.000 0.282 45 K C 1.237 177.888 176.600 0.084 0.000 1.039 45 K CA -0.348 55.992 56.287 0.088 0.000 0.928 45 K CB 0.388 32.923 32.500 0.058 0.000 1.039 45 K HN 0.080 8.371 8.250 0.069 0.000 0.470 46 C N 0.624 119.974 119.300 0.082 0.000 2.413 46 C HA -0.199 4.370 4.460 0.181 0.000 0.276 46 C C 1.841 176.979 174.990 0.247 0.000 1.248 46 C CA 1.860 60.980 59.018 0.171 0.000 1.742 46 C CB -0.428 27.369 27.740 0.095 0.000 2.017 46 C HN 0.653 8.904 8.230 0.035 0.000 0.481 47 G N -1.393 107.486 108.800 0.131 0.000 3.471 47 G HA2 0.018 4.105 3.960 -0.086 0.000 0.254 47 G HA3 0.018 3.783 3.960 -0.325 0.000 0.254 47 G C -1.188 173.683 174.900 -0.050 0.000 1.199 47 G CA -0.683 44.361 45.100 -0.092 0.000 1.683 47 G HN 0.051 8.418 8.290 0.122 -0.004 0.625 48 T N 4.056 118.621 114.554 0.019 0.000 2.817 48 T HA -0.038 4.306 4.350 -0.010 0.000 0.293 48 T C -0.755 173.939 174.700 -0.010 0.000 0.964 48 T CA 0.213 62.315 62.100 0.002 0.000 1.085 48 T CB 1.542 70.419 68.868 0.015 0.000 0.921 48 T HN -0.530 7.660 8.240 0.074 0.094 0.502 49 A N 6.588 129.396 122.820 -0.019 0.000 2.512 49 A HA -0.256 4.052 4.320 -0.021 0.000 0.278 49 A C 0.273 177.848 177.584 -0.015 0.000 1.128 49 A CA 1.562 53.588 52.037 -0.019 0.000 0.818 49 A CB -1.103 17.887 19.000 -0.018 0.000 1.044 49 A HN 0.640 8.779 8.150 -0.020 0.000 0.526 50 G N 1.436 110.226 108.800 -0.016 0.000 2.260 50 G HA2 -0.260 3.690 3.960 -0.016 0.000 0.179 50 G HA3 -0.260 3.688 3.960 -0.019 0.000 0.179 50 G C -0.122 174.753 174.900 -0.041 0.000 1.002 50 G CA -0.217 44.870 45.100 -0.021 0.000 0.677 50 G HN 0.029 8.311 8.290 -0.013 0.000 0.486 51 C N 0.069 119.338 119.300 -0.052 0.000 3.566 51 C HA 0.338 4.704 4.460 -0.158 0.000 0.156 51 C C 0.338 175.204 174.990 -0.206 0.000 2.372 51 C CA 0.944 59.878 59.018 -0.139 0.000 1.111 51 C CB 1.934 29.619 27.740 -0.090 0.000 1.685 51 C HN 0.552 8.605 8.230 -0.026 0.162 0.631 52 H N 0.604 119.735 119.070 0.102 0.000 2.482 52 H HA 0.189 4.928 4.556 0.161 -0.087 0.231 52 H C -1.964 173.422 175.328 0.098 0.000 1.612 52 H CA -0.618 55.528 56.048 0.164 0.000 1.279 52 H CB -1.049 28.889 29.762 0.293 0.000 1.562 52 H HN -0.286 8.063 8.280 0.116 0.000 0.553 53 D N 1.198 121.674 120.400 0.126 0.000 2.468 53 D HA 0.215 4.871 4.640 0.026 0.000 0.272 53 D C -0.366 175.974 176.300 0.067 0.000 1.221 53 D CA -0.665 53.367 54.000 0.053 0.000 0.860 53 D CB 0.544 41.345 40.800 0.001 0.000 1.190 53 D HN -0.490 7.936 8.370 0.093 0.000 0.509 54 S N 2.438 118.206 115.700 0.112 0.000 2.527 54 S HA 0.023 4.530 4.470 0.062 0.000 0.227 54 S C 0.684 175.327 174.600 0.071 0.000 1.059 54 S CA 0.329 58.584 58.200 0.090 0.000 0.919 54 S CB 0.635 63.905 63.200 0.116 0.000 0.805 54 S HN 0.001 8.413 8.310 0.170 0.000 0.500 55 M N -0.584 119.071 119.600 0.092 0.000 2.436 55 M HA -0.301 4.235 4.480 0.093 0.000 0.197 55 M C -0.896 175.428 176.300 0.039 0.000 0.442 55 M CA 1.299 56.638 55.300 0.064 0.000 0.473 55 M CB -0.940 31.677 32.600 0.029 0.000 1.685 55 M HN 0.008 8.378 8.290 0.133 0.000 0.835 56 D N -0.747 119.683 120.400 0.050 0.000 2.463 56 D HA -0.038 4.603 4.640 0.001 0.000 0.237 56 D C 1.113 177.399 176.300 -0.023 0.000 1.013 56 D CA 0.394 54.403 54.000 0.015 0.000 0.910 56 D CB 1.328 42.143 40.800 0.025 0.000 1.080 56 D HN -0.364 8.046 8.370 0.089 0.013 0.498 57 K N -2.295 118.104 120.400 -0.001 0.000 9.641 57 K HA -0.471 3.815 4.320 -0.057 0.000 0.509 57 K C -0.356 176.202 176.600 -0.070 0.000 0.371 57 K CA 2.438 58.638 56.287 -0.145 0.000 1.955 57 K CB -1.408 30.861 32.500 -0.386 0.000 0.718 57 K HN 0.057 8.357 8.250 0.084 0.000 1.078 58 K N 1.571 121.925 120.400 -0.077 0.000 2.278 58 K HA -0.038 4.281 4.320 -0.003 0.000 0.237 58 K C -0.950 175.653 176.600 0.005 0.000 1.229 58 K CA 0.708 56.979 56.287 -0.027 0.000 1.155 58 K CB -0.678 31.794 32.500 -0.045 0.000 1.590 58 K HN -0.179 7.960 8.250 -0.093 0.056 0.290 59 D N 1.699 122.119 120.400 0.032 0.000 2.464 59 D HA 0.033 4.671 4.640 -0.004 0.000 0.272 59 D C -1.575 174.700 176.300 -0.041 0.000 1.224 59 D CA 0.311 54.313 54.000 0.003 0.000 1.118 59 D CB 2.552 43.357 40.800 0.009 0.000 1.710 59 D HN -0.231 8.147 8.370 0.076 0.038 0.479 60 K N -1.575 118.796 120.400 -0.049 0.000 5.587 60 K HA -0.329 3.673 4.320 -0.530 0.000 0.436 60 K C -1.225 175.077 176.600 -0.495 0.000 1.020 60 K CA 0.956 57.088 56.287 -0.258 0.000 1.212 60 K CB -2.292 30.282 32.500 0.122 0.000 1.905 60 K HN -0.041 8.248 8.250 0.064 0.000 0.351 61 S N -0.476 114.712 115.700 -0.853 0.000 3.798 61 S HA -0.000 4.298 4.470 -0.286 0.000 0.227 61 S C -1.626 172.815 174.600 -0.265 0.000 1.126 61 S CA 0.723 58.687 58.200 -0.394 0.000 1.030 61 S CB 2.115 65.220 63.200 -0.159 0.000 1.189 61 S HN 0.489 8.067 8.310 -1.221 0.000 0.464 62 A N -1.059 121.673 122.820 -0.147 0.000 1.920 62 A HA 0.090 4.611 4.320 0.335 0.000 0.204 62 A C -0.387 177.400 177.584 0.339 0.000 1.850 62 A CA 0.875 53.021 52.037 0.181 0.000 1.593 62 A CB 0.201 19.286 19.000 0.141 0.000 1.470 62 A HN 0.320 8.371 8.150 -0.166 0.000 0.377 63 K N 1.269 121.787 120.400 0.196 0.000 2.362 63 K HA -0.233 4.242 4.320 0.258 0.000 0.200 63 K C 0.526 177.323 176.600 0.328 0.000 1.046 63 K CA 0.960 57.388 56.287 0.236 0.000 0.952 63 K CB 0.097 32.660 32.500 0.105 0.000 0.753 63 K HN 0.218 8.523 8.250 0.093 0.000 0.466 64 G N -1.688 107.260 108.800 0.248 0.000 2.526 64 G HA2 -0.113 4.003 3.960 0.260 0.000 0.293 64 G HA3 -0.113 3.985 3.960 0.230 0.000 0.293 64 G C 0.610 175.731 174.900 0.368 0.000 0.882 64 G CA -0.166 45.103 45.100 0.282 0.000 1.656 64 G HN -0.344 8.061 8.290 0.130 -0.037 0.474 65 Y N 8.335 128.777 120.300 0.237 0.000 2.151 65 Y HA -0.392 4.168 4.550 0.016 0.000 0.284 65 Y C -0.040 175.951 175.900 0.153 0.000 1.166 65 Y CA 2.885 61.071 58.100 0.145 0.000 1.163 65 Y CB 0.277 38.835 38.460 0.163 0.000 0.974 65 Y HN -0.282 8.283 8.280 0.475 0.000 0.511 66 Y N -4.159 116.179 120.300 0.064 0.000 2.578 66 Y HA -0.165 4.332 4.550 -0.089 0.000 0.297 66 Y C -0.033 175.970 175.900 0.172 0.000 1.176 66 Y CA 0.178 58.310 58.100 0.053 0.000 1.315 66 Y CB -0.476 38.056 38.460 0.120 0.000 1.031 66 Y HN 0.001 8.588 8.280 0.514 0.002 0.524 67 H N 0.810 119.913 119.070 0.055 0.000 2.516 67 H HA 0.057 4.582 4.556 -0.051 0.000 0.284 67 H C 0.585 175.845 175.328 -0.114 0.000 0.999 67 H CA 2.152 58.201 56.048 0.001 0.000 1.303 67 H CB 2.039 31.863 29.762 0.104 0.000 1.452 67 H HN 0.199 8.412 8.280 0.290 0.241 0.530 68 V N -4.749 114.992 119.914 -0.287 0.000 3.646 68 V HA 0.062 3.892 4.120 -0.483 0.000 0.277 68 V C -0.236 175.568 176.094 -0.483 0.000 1.274 68 V CA 0.441 62.492 62.300 -0.415 0.000 1.164 68 V CB -0.668 30.899 31.823 -0.428 0.000 0.926 68 V HN -0.493 7.521 8.190 -0.132 0.097 0.442 69 M N -3.673 115.601 119.600 -0.543 0.000 2.304 69 M HA 0.335 4.424 4.480 -0.652 0.000 0.281 69 M C -0.081 175.637 176.300 -0.971 0.000 1.014 69 M CA 0.395 55.239 55.300 -0.759 0.000 1.054 69 M CB 0.527 32.593 32.600 -0.890 0.000 1.551 69 M HN -0.132 7.804 8.290 -0.440 0.091 0.548 70 H N -2.503 116.279 119.070 -0.480 0.000 1.920 70 H HA 0.141 4.506 4.556 -0.319 0.000 0.186 70 H C 0.456 175.591 175.328 -0.322 0.000 0.924 70 H CA 0.622 56.433 56.048 -0.394 0.000 1.039 70 H CB 1.655 31.123 29.762 -0.490 0.000 1.126 70 H HN -0.896 7.036 8.280 -0.394 0.111 0.379 71 D N 0.843 121.107 120.400 -0.227 0.000 2.730 71 D HA -0.226 4.355 4.640 -0.099 0.000 0.225 71 D C 0.607 176.763 176.300 -0.239 0.000 1.107 71 D CA 1.877 55.731 54.000 -0.244 0.000 0.837 71 D CB 0.740 41.216 40.800 -0.540 0.000 1.171 71 D HN 0.161 8.382 8.370 -0.248 0.000 0.498 72 K N 3.756 124.084 120.400 -0.121 0.000 2.335 72 K HA -0.070 4.181 4.320 -0.115 0.000 0.195 72 K C 0.664 177.227 176.600 -0.061 0.000 1.058 72 K CA 1.165 57.399 56.287 -0.089 0.000 0.988 72 K CB 0.565 33.035 32.500 -0.049 0.000 0.880 72 K HN 0.249 8.457 8.250 -0.070 0.000 0.513 73 N N 0.853 119.535 118.700 -0.030 0.000 3.193 73 N HA -0.067 4.668 4.740 -0.009 0.000 0.312 73 N C -0.772 174.753 175.510 0.025 0.000 1.261 73 N CA -0.014 53.039 53.050 0.004 0.000 1.208 73 N CB -1.506 37.001 38.487 0.034 0.000 1.471 73 N HN -0.327 8.103 8.380 -0.021 -0.063 0.548 74 T N -4.748 109.793 114.554 -0.021 0.000 2.924 74 T HA 0.322 4.714 4.350 0.069 0.000 0.291 74 T C 0.027 174.685 174.700 -0.070 0.000 1.045 74 T CA -2.387 59.711 62.100 -0.002 0.000 1.015 74 T CB 2.941 71.781 68.868 -0.047 0.000 1.103 74 T HN -0.256 7.888 8.240 -0.045 0.069 0.496 75 K N 2.534 122.843 120.400 -0.151 0.000 2.280 75 K HA -0.113 4.041 4.320 -0.276 0.000 0.202 75 K C -0.908 175.372 176.600 -0.534 0.000 1.047 75 K CA 2.216 58.266 56.287 -0.396 0.000 0.942 75 K CB 0.263 32.420 32.500 -0.573 0.000 0.739 75 K HN 0.501 8.697 8.250 -0.090 0.000 0.457 76 F N -3.553 116.361 119.950 -0.060 0.000 2.556 76 F HA 0.164 4.670 4.527 -0.035 0.000 0.327 76 F C -1.104 174.659 175.800 -0.061 0.000 1.059 76 F CA -2.089 55.876 58.000 -0.059 0.000 0.953 76 F CB 2.815 41.755 39.000 -0.100 0.000 1.227 76 F HN -0.903 7.365 8.300 -0.008 0.026 0.478 77 K N 1.268 121.774 120.400 0.176 0.000 2.416 77 K HA -0.003 4.333 4.320 0.026 0.000 0.283 77 K C -0.372 176.222 176.600 -0.010 0.000 1.037 77 K CA 0.837 57.160 56.287 0.059 0.000 0.995 77 K CB 0.014 32.553 32.500 0.064 0.000 0.938 77 K HN 0.544 8.940 8.250 0.244 0.000 0.475 78 S N 3.357 119.009 115.700 -0.081 0.000 2.687 78 S HA 0.311 4.661 4.470 -0.199 0.000 0.283 78 S C 1.436 175.900 174.600 -0.226 0.000 1.170 78 S CA -1.505 56.582 58.200 -0.188 0.000 1.008 78 S CB 2.173 65.225 63.200 -0.248 0.000 1.026 78 S HN -0.170 8.097 8.310 -0.071 0.000 0.541 79 C N 2.798 121.884 119.300 -0.357 0.000 2.359 79 C HA -0.285 3.927 4.460 -0.414 0.000 0.279 79 C C 2.333 177.018 174.990 -0.507 0.000 1.191 79 C CA 4.276 63.002 59.018 -0.486 0.000 1.764 79 C CB -1.786 25.594 27.740 -0.600 0.000 2.026 79 C HN 0.627 8.612 8.230 -0.408 0.000 0.442 80 V N 0.189 119.855 119.914 -0.413 0.000 2.407 80 V HA -0.340 3.666 4.120 -0.190 0.000 0.248 80 V C 2.308 178.353 176.094 -0.082 0.000 1.055 80 V CA 3.373 65.543 62.300 -0.216 0.000 1.049 80 V CB -0.615 31.108 31.823 -0.165 0.000 0.662 80 V HN -0.644 7.274 8.190 -0.454 0.000 0.455 81 G N -0.141 108.590 108.800 -0.116 0.000 2.514 81 G HA2 -0.417 3.516 3.960 -0.044 0.000 0.217 81 G HA3 -0.417 3.498 3.960 -0.075 0.000 0.217 81 G C 0.880 175.781 174.900 0.003 0.000 1.198 81 G CA 2.439 47.505 45.100 -0.057 0.000 0.780 81 G HN 0.324 8.425 8.290 -0.183 0.078 0.565 82 C N 3.251 122.563 119.300 0.020 0.000 2.432 82 C HA -0.308 4.188 4.460 0.059 0.000 0.277 82 C C 1.991 177.074 174.990 0.154 0.000 1.249 82 C CA 2.798 61.868 59.018 0.087 0.000 1.725 82 C CB -1.724 26.085 27.740 0.115 0.000 2.028 82 C HN 0.722 8.820 8.230 -0.026 0.117 0.477 83 H N 0.688 119.751 119.070 -0.012 0.000 2.353 83 H HA -0.457 4.098 4.556 -0.000 0.000 0.298 83 H C 2.223 177.542 175.328 -0.015 0.000 1.103 83 H CA 3.402 59.444 56.048 -0.010 0.000 1.293 83 H CB -0.082 29.668 29.762 -0.019 0.000 1.372 83 H HN 0.071 8.492 8.280 0.236 0.000 0.501 84 V N -1.369 118.612 119.914 0.112 0.000 2.392 84 V HA -0.402 3.747 4.120 0.049 0.000 0.249 84 V C 2.107 178.220 176.094 0.031 0.000 1.059 84 V CA 4.072 66.403 62.300 0.051 0.000 1.051 84 V CB -1.104 30.736 31.823 0.028 0.000 0.658 84 V HN 0.956 9.005 8.190 0.103 0.203 0.455 85 E N -1.112 119.109 120.200 0.035 0.000 2.152 85 E HA -0.216 4.143 4.350 0.014 0.000 0.192 85 E C 2.397 179.002 176.600 0.009 0.000 0.983 85 E CA 2.806 59.218 56.400 0.020 0.000 0.818 85 E CB -0.025 29.690 29.700 0.024 0.000 0.758 85 E HN -0.458 7.812 8.360 0.049 0.120 0.467 86 V N 0.051 119.968 119.914 0.006 0.000 2.283 86 V HA -0.379 3.726 4.120 -0.026 0.000 0.243 86 V C 1.847 177.916 176.094 -0.043 0.000 1.039 86 V CA 2.347 64.628 62.300 -0.032 0.000 1.016 86 V CB -0.403 31.375 31.823 -0.075 0.000 0.650 86 V HN 0.082 8.082 8.190 0.029 0.208 0.449 87 A N -3.189 119.608 122.820 -0.039 0.000 1.930 87 A HA -0.228 4.062 4.320 -0.050 0.000 0.217 87 A C 0.394 177.968 177.584 -0.016 0.000 1.175 87 A CA 1.756 53.773 52.037 -0.034 0.000 0.627 87 A CB 0.389 19.377 19.000 -0.021 0.000 0.815 87 A HN 0.625 8.633 8.150 -0.025 0.127 0.443 88 G N -1.224 107.574 108.800 -0.005 0.000 2.698 88 G HA2 -0.426 3.630 3.960 0.004 0.000 0.346 88 G HA3 -0.426 3.532 3.960 -0.004 0.000 0.346 88 G C -0.411 174.488 174.900 -0.002 0.000 1.287 88 G CA 1.676 46.775 45.100 -0.001 0.000 0.990 88 G HN 0.006 8.169 8.290 0.002 0.129 0.545 89 A N 1.753 124.570 122.820 -0.004 0.000 3.232 89 A HA 0.227 4.546 4.320 -0.002 0.000 0.312 89 A C -1.130 176.450 177.584 -0.007 0.000 1.185 89 A CA -0.409 51.625 52.037 -0.004 0.000 1.011 89 A CB -0.128 18.870 19.000 -0.002 0.000 1.096 89 A HN -0.008 8.139 8.150 -0.006 0.000 0.543 90 D N 0.207 120.601 120.400 -0.011 0.000 2.454 90 D HA 0.012 4.644 4.640 -0.013 0.000 0.214 90 D C -0.400 175.892 176.300 -0.013 0.000 1.088 90 D CA -0.433 53.558 54.000 -0.014 0.000 0.855 90 D CB 1.159 41.946 40.800 -0.022 0.000 1.025 90 D HN -0.032 8.287 8.370 -0.011 0.045 0.502 91 A N -0.872 121.943 122.820 -0.009 0.000 2.439 91 A HA -0.317 4.002 4.320 -0.002 0.000 0.686 91 A C -0.545 177.033 177.584 -0.010 0.000 0.142 91 A CA 0.685 52.718 52.037 -0.006 0.000 0.040 91 A CB 0.127 19.124 19.000 -0.004 0.000 3.973 91 A HN -0.470 7.675 8.150 -0.007 0.000 0.548 92 A N -1.246 121.571 122.820 -0.006 0.000 1.710 92 A HA -0.532 3.787 4.320 -0.003 0.000 0.225 92 A C 0.535 178.112 177.584 -0.012 0.000 0.527 92 A CA 2.323 54.356 52.037 -0.008 0.000 1.123 92 A CB -1.325 17.667 19.000 -0.012 0.000 1.445 92 A HN 0.509 8.658 8.150 -0.001 0.000 0.714 93 K N -0.530 119.856 120.400 -0.022 0.000 2.025 93 K HA -0.280 4.013 4.320 -0.044 0.000 0.207 93 K C 2.385 178.973 176.600 -0.021 0.000 1.049 93 K CA 2.685 58.949 56.287 -0.037 0.000 0.933 93 K CB -0.086 32.381 32.500 -0.055 0.000 0.714 93 K HN -0.172 7.973 8.250 -0.022 0.092 0.438 94 K N -3.251 117.145 120.400 -0.006 0.000 2.442 94 K HA -0.241 4.093 4.320 0.024 0.000 0.198 94 K C 0.230 176.846 176.600 0.028 0.000 1.044 94 K CA 2.160 58.456 56.287 0.015 0.000 0.948 94 K CB -0.697 31.812 32.500 0.015 0.000 0.762 94 K HN 0.251 8.496 8.250 -0.008 0.000 0.472 95 K N -5.169 115.242 120.400 0.019 0.000 2.361 95 K HA -0.056 4.285 4.320 0.036 0.000 0.194 95 K C 0.611 177.230 176.600 0.031 0.000 1.032 95 K CA 1.288 57.591 56.287 0.027 0.000 1.048 95 K CB 0.409 32.920 32.500 0.019 0.000 0.842 95 K HN -0.679 7.438 8.250 0.007 0.137 0.526 96 D N -1.493 118.919 120.400 0.020 0.000 2.503 96 D HA 0.205 4.863 4.640 0.031 0.000 0.218 96 D C 0.391 176.707 176.300 0.027 0.000 1.183 96 D CA 0.868 54.879 54.000 0.017 0.000 0.827 96 D CB 1.129 41.924 40.800 -0.008 0.000 1.034 96 D HN -0.024 8.157 8.370 0.007 0.193 0.510 97 L N -2.660 118.594 121.223 0.051 0.000 2.663 97 L HA 0.349 4.798 4.340 0.181 0.000 0.218 97 L C 0.398 177.437 176.870 0.281 0.000 1.043 97 L CA 1.681 56.605 54.840 0.140 0.000 0.876 97 L CB 1.579 43.586 42.059 -0.086 0.000 1.263 97 L HN 0.076 8.174 8.230 0.044 0.158 0.486 98 T N -4.832 109.803 114.554 0.135 0.000 3.084 98 T HA 0.056 4.457 4.350 0.084 0.000 0.270 98 T C 0.536 175.286 174.700 0.084 0.000 1.008 98 T CA -1.203 60.956 62.100 0.097 0.000 0.900 98 T CB 0.562 69.476 68.868 0.077 0.000 1.084 98 T HN -0.873 7.293 8.240 0.087 0.126 0.538 99 G N 1.524 110.374 108.800 0.084 0.000 2.432 99 G HA2 -0.031 3.970 3.960 0.069 0.000 0.239 99 G HA3 -0.031 4.103 3.960 0.074 -0.131 0.239 99 G C -0.282 174.693 174.900 0.124 0.000 1.291 99 G CA -0.268 44.882 45.100 0.083 0.000 0.863 99 G HN -0.292 8.075 8.290 0.081 -0.028 0.560 100 C N 0.798 120.165 119.300 0.113 0.000 2.544 100 C HA -0.075 4.507 4.460 0.203 0.000 0.280 100 C C 0.322 175.396 174.990 0.140 0.000 1.295 100 C CA 0.959 60.058 59.018 0.135 0.000 1.702 100 C CB -0.298 27.486 27.740 0.073 0.000 2.090 100 C HN 0.259 8.538 8.230 0.082 0.000 0.493 101 K N -0.166 120.290 120.400 0.093 0.000 2.316 101 K HA -0.022 4.367 4.320 0.115 0.000 0.251 101 K C -0.785 175.860 176.600 0.076 0.000 0.934 101 K CA -0.331 56.006 56.287 0.084 0.000 0.802 101 K CB 1.257 33.784 32.500 0.045 0.000 1.171 101 K HN -0.392 7.902 8.250 0.073 0.000 0.426 102 K N 1.972 122.420 120.400 0.080 0.000 3.203 102 K HA -0.272 4.083 4.320 0.057 0.000 0.270 102 K C -1.095 175.539 176.600 0.058 0.000 1.132 102 K CA 0.804 57.126 56.287 0.059 0.000 0.794 102 K CB -1.378 31.147 32.500 0.041 0.000 1.270 102 K HN 0.539 8.846 8.250 0.095 0.000 0.491 103 S N -4.422 111.324 115.700 0.076 0.000 2.823 103 S HA 0.456 5.219 4.470 0.046 -0.265 0.316 103 S C -0.034 174.592 174.600 0.043 0.000 1.116 103 S CA -1.859 56.377 58.200 0.061 0.000 0.911 103 S CB 2.803 66.050 63.200 0.079 0.000 1.276 103 S HN 0.180 8.439 8.310 0.103 0.113 0.565 104 K N 0.066 120.485 120.400 0.032 0.000 2.228 104 K HA -0.114 4.214 4.320 0.014 0.000 0.202 104 K C 0.841 177.445 176.600 0.006 0.000 1.051 104 K CA 2.058 58.358 56.287 0.020 0.000 0.960 104 K CB -0.056 32.456 32.500 0.020 0.000 0.743 104 K HN -0.024 8.132 8.250 0.041 0.119 0.458 105 C N -4.686 114.596 119.300 -0.031 0.000 2.793 105 C HA 0.043 4.439 4.460 -0.107 0.000 0.285 105 C C 0.030 174.907 174.990 -0.188 0.000 1.325 105 C CA 0.881 59.798 59.018 -0.169 0.000 1.694 105 C CB 0.427 27.965 27.740 -0.336 0.000 2.151 105 C HN 0.046 8.256 8.230 -0.010 0.015 0.532 106 H N 1.203 120.309 119.070 0.060 0.000 2.489 106 H HA 0.318 4.911 4.556 0.063 0.000 0.322 106 H C -0.875 174.482 175.328 0.049 0.000 1.091 106 H CA -0.688 55.397 56.048 0.061 0.000 1.291 106 H CB 0.966 30.771 29.762 0.071 0.000 1.436 106 H HN -0.258 7.991 8.280 -0.051 0.000 0.480 107 E N 0.000 120.300 120.200 0.167 0.000 2.725 107 E HA 0.000 4.404 4.350 0.090 0.000 0.291 107 E CA 0.000 56.460 56.400 0.100 0.000 0.976 107 E CB 0.000 29.743 29.700 0.072 0.000 0.812 107 E HN 0.000 8.471 8.360 0.184 0.000 0.440