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 1ftt_1_A DATA FIRST_RESID 0 DATA SEQUENCE MRRKRRVLFS QAQVYELERR FKQQKYLSAP EREHLASMIH LTPTQVKIWF DATA SEQUENCE QNHRYKMKRQ AKDKAAQQ 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 0 M HA 0.000 4.464 4.480 -0.027 0.000 0.227 0 M C 0.000 176.287 176.300 -0.022 0.000 1.140 0 M CA 0.000 55.288 55.300 -0.019 0.000 0.988 0 M CB 0.000 32.600 32.600 0.001 0.000 1.302 1 R N 2.308 122.794 120.500 -0.023 0.000 2.752 1 R HA 0.270 4.601 4.340 -0.015 0.000 0.271 1 R C -1.080 175.212 176.300 -0.014 0.000 1.026 1 R CA -0.837 55.250 56.100 -0.021 0.000 0.901 1 R CB 1.764 32.045 30.300 -0.031 0.000 1.243 1 R HN 0.151 8.407 8.270 -0.023 0.000 0.463 2 R N -0.648 119.846 120.500 -0.011 0.000 3.525 2 R HA -0.230 4.107 4.340 -0.005 0.000 0.276 2 R C -1.163 175.135 176.300 -0.002 0.000 1.116 2 R CA 1.122 57.218 56.100 -0.006 0.000 0.745 2 R CB -1.647 28.648 30.300 -0.008 0.000 1.185 2 R HN 0.157 8.421 8.270 -0.011 0.000 0.454 3 K N -1.774 118.626 120.400 0.000 0.000 2.533 3 K HA 0.081 4.404 4.320 0.006 0.000 0.272 3 K C -0.885 175.721 176.600 0.010 0.000 0.985 3 K CA -1.316 54.974 56.287 0.006 0.000 0.876 3 K CB 1.748 34.253 32.500 0.007 0.000 1.452 3 K HN -0.436 7.797 8.250 -0.001 0.017 0.439 4 R N 2.904 123.413 120.500 0.015 0.000 4.164 4 R HA -0.097 4.253 4.340 0.018 0.000 0.195 4 R C -0.409 175.908 176.300 0.030 0.000 1.712 4 R CA 0.589 56.701 56.100 0.020 0.000 1.457 4 R CB -0.581 29.732 30.300 0.021 0.000 1.387 4 R HN 0.443 8.722 8.270 0.014 0.000 0.785 5 R N 2.317 122.834 120.500 0.028 0.000 2.627 5 R HA 0.317 4.692 4.340 0.057 0.000 0.251 5 R C -0.596 175.719 176.300 0.024 0.000 1.524 5 R CA -1.567 54.557 56.100 0.040 0.000 1.606 5 R CB -0.211 30.114 30.300 0.042 0.000 1.396 5 R HN -0.013 8.206 8.270 0.019 0.062 0.724 6 V N 1.030 120.956 119.914 0.019 0.000 2.221 6 V HA -0.307 3.806 4.120 -0.013 0.000 0.240 6 V C 0.249 176.318 176.094 -0.041 0.000 1.041 6 V CA 2.567 64.863 62.300 -0.006 0.000 0.991 6 V CB 0.180 32.005 31.823 0.003 0.000 0.634 6 V HN -0.063 8.145 8.190 0.030 0.000 0.450 7 L N -0.997 120.210 121.223 -0.028 0.000 2.265 7 L HA 0.040 4.187 4.340 -0.321 0.000 0.288 7 L C -0.967 175.932 176.870 0.049 0.000 1.058 7 L CA -0.581 54.182 54.840 -0.128 0.000 0.809 7 L CB -0.554 41.491 42.059 -0.022 0.000 1.179 7 L HN -0.547 7.697 8.230 0.024 0.000 0.429 8 F N -0.915 119.069 119.950 0.056 0.000 2.182 8 F HA -0.384 4.241 4.527 0.032 -0.079 0.318 8 F C -1.693 174.134 175.800 0.045 0.000 0.140 8 F CA 1.206 59.237 58.000 0.053 0.000 0.912 8 F CB -0.283 38.772 39.000 0.092 0.000 4.133 8 F HN 0.108 8.071 8.300 -0.560 0.000 0.139 9 S N -3.522 112.340 115.700 0.271 0.000 2.636 9 S HA 0.176 4.734 4.470 0.146 0.000 0.266 9 S C -0.505 174.178 174.600 0.138 0.000 1.147 9 S CA -0.888 57.407 58.200 0.159 0.000 0.815 9 S CB 2.266 65.530 63.200 0.107 0.000 1.119 9 S HN -0.398 8.107 8.310 0.326 0.000 0.470 10 Q N 1.488 121.351 119.800 0.104 0.000 2.030 10 Q HA -0.295 4.107 4.340 0.103 0.000 0.204 10 Q C 2.104 178.180 176.000 0.127 0.000 0.986 10 Q CA 3.824 59.686 55.803 0.099 0.000 0.843 10 Q CB -0.631 28.147 28.738 0.067 0.000 0.904 10 Q HN 0.732 9.054 8.270 0.088 0.000 0.420 11 A N -1.092 121.795 122.820 0.111 0.000 1.877 11 A HA -0.289 4.135 4.320 0.173 0.000 0.216 11 A C 2.481 180.149 177.584 0.139 0.000 1.186 11 A CA 2.748 54.867 52.037 0.136 0.000 0.620 11 A CB -1.032 18.022 19.000 0.091 0.000 0.822 11 A HN -0.083 8.119 8.150 0.087 0.000 0.443 12 Q N -1.050 118.810 119.800 0.101 0.000 2.050 12 Q HA -0.285 4.287 4.340 0.031 -0.213 0.202 12 Q C 2.863 178.837 176.000 -0.044 0.000 0.980 12 Q CA 2.791 58.629 55.803 0.058 0.000 0.840 12 Q CB 0.182 28.995 28.738 0.126 0.000 0.898 12 Q HN -0.370 7.965 8.270 0.109 0.000 0.424 13 V N 0.100 120.016 119.914 0.004 0.000 2.407 13 V HA -0.457 3.484 4.120 -0.299 0.000 0.248 13 V C 1.460 177.494 176.094 -0.100 0.000 1.055 13 V CA 4.189 66.442 62.300 -0.077 0.000 1.049 13 V CB -0.604 31.264 31.823 0.074 0.000 0.662 13 V HN 0.118 8.364 8.190 0.093 0.000 0.455 14 Y N 1.620 121.891 120.300 -0.048 0.000 2.081 14 Y HA -0.442 4.099 4.550 -0.014 0.000 0.280 14 Y C 1.506 177.362 175.900 -0.074 0.000 1.163 14 Y CA 3.149 61.227 58.100 -0.036 0.000 1.135 14 Y CB -0.109 38.344 38.460 -0.011 0.000 0.970 14 Y HN 0.022 8.399 8.280 0.161 0.000 0.498 15 E N -1.454 118.511 120.200 -0.393 0.000 2.110 15 E HA -0.415 3.603 4.350 -0.553 0.000 0.193 15 E C 2.551 178.903 176.600 -0.413 0.000 0.988 15 E CA 2.758 58.923 56.400 -0.392 0.000 0.804 15 E CB -0.575 29.042 29.700 -0.138 0.000 0.745 15 E HN -0.236 8.078 8.360 -0.076 0.000 0.458 16 L N 0.205 121.097 121.223 -0.551 0.000 2.027 16 L HA -0.418 3.511 4.340 -0.686 0.000 0.206 16 L C 2.347 178.703 176.870 -0.856 0.000 1.074 16 L CA 3.289 57.535 54.840 -0.989 0.000 0.745 16 L CB -0.372 40.518 42.059 -1.947 0.000 0.898 16 L HN 0.085 7.952 8.230 -0.487 0.071 0.433 17 E N -0.888 119.018 120.200 -0.490 0.000 2.038 17 E HA -0.481 3.930 4.350 0.102 0.000 0.195 17 E C 2.421 178.974 176.600 -0.078 0.000 1.000 17 E CA 3.477 59.816 56.400 -0.101 0.000 0.803 17 E CB -0.262 29.418 29.700 -0.033 0.000 0.750 17 E HN 0.344 8.317 8.360 -0.467 0.107 0.448 18 R N -1.164 119.164 120.500 -0.287 0.000 2.096 18 R HA -0.329 3.926 4.340 -0.142 0.000 0.240 18 R C 2.227 178.484 176.300 -0.071 0.000 1.139 18 R CA 2.824 58.784 56.100 -0.235 0.000 0.952 18 R CB -0.466 29.547 30.300 -0.479 0.000 0.854 18 R HN 0.107 8.076 8.270 -0.503 0.000 0.436 19 R N -0.735 119.730 120.500 -0.059 0.000 2.073 19 R HA -0.240 4.116 4.340 0.026 0.000 0.234 19 R C 2.097 178.540 176.300 0.237 0.000 1.134 19 R CA 2.318 58.465 56.100 0.078 0.000 0.952 19 R CB -0.961 29.416 30.300 0.129 0.000 0.850 19 R HN -0.055 7.934 8.270 -0.170 0.178 0.433 20 F N 1.562 121.596 119.950 0.141 0.000 2.161 20 F HA -0.269 4.623 4.527 0.414 -0.117 0.300 20 F C 1.906 177.750 175.800 0.073 0.000 1.089 20 F CA 3.390 61.521 58.000 0.217 0.000 1.282 20 F CB 0.154 39.280 39.000 0.211 0.000 1.010 20 F HN 0.304 8.778 8.300 0.290 0.000 0.485 21 K N -2.027 118.528 120.400 0.257 0.000 2.025 21 K HA -0.338 4.042 4.320 0.100 0.000 0.207 21 K C 1.684 178.288 176.600 0.007 0.000 1.049 21 K CA 1.948 58.301 56.287 0.110 0.000 0.933 21 K CB -0.347 32.218 32.500 0.109 0.000 0.714 21 K HN -0.245 8.159 8.250 0.274 0.010 0.438 22 Q N -1.936 117.872 119.800 0.014 0.000 1.941 22 Q HA -0.178 4.152 4.340 -0.017 0.000 0.201 22 Q C 0.894 176.865 176.000 -0.048 0.000 0.982 22 Q CA 2.117 57.911 55.803 -0.015 0.000 0.839 22 Q CB 1.165 29.897 28.738 -0.010 0.000 0.904 22 Q HN -0.387 7.837 8.270 0.044 0.073 0.427 23 Q N -0.839 118.934 119.800 -0.046 0.000 2.348 23 Q HA 0.114 4.391 4.340 -0.105 0.000 0.265 23 Q C -0.506 175.399 176.000 -0.158 0.000 0.998 23 Q CA -0.952 54.798 55.803 -0.088 0.000 0.831 23 Q CB 0.955 29.655 28.738 -0.063 0.000 1.251 23 Q HN 0.201 8.471 8.270 -0.001 0.000 0.456 24 K N 7.089 127.295 120.400 -0.323 0.000 2.001 24 K HA -0.274 3.720 4.320 -0.799 -0.154 0.214 24 K C -0.149 175.900 176.600 -0.918 0.000 1.050 24 K CA 2.495 58.346 56.287 -0.728 0.000 0.934 24 K CB 0.152 32.213 32.500 -0.732 0.000 0.718 24 K HN 0.537 8.632 8.250 -0.260 0.000 0.443 25 Y N -5.556 114.721 120.300 -0.038 0.000 2.492 25 Y HA 0.075 4.577 4.550 -0.080 0.000 0.346 25 Y C -0.891 174.893 175.900 -0.194 0.000 0.997 25 Y CA -1.265 56.786 58.100 -0.082 0.000 1.025 25 Y CB 1.975 40.425 38.460 -0.018 0.000 1.263 25 Y HN -0.719 7.381 8.280 -0.299 0.000 0.454 26 L N 2.315 123.385 121.223 -0.254 0.000 2.397 26 L HA 0.065 4.320 4.340 -0.143 0.000 0.271 26 L C 0.463 177.276 176.870 -0.095 0.000 1.148 26 L CA -0.110 54.606 54.840 -0.207 0.000 0.825 26 L CB 0.427 42.294 42.059 -0.319 0.000 1.117 26 L HN -0.106 7.784 8.230 -0.566 0.000 0.456 27 S N 2.136 117.806 115.700 -0.051 0.000 2.641 27 S HA 0.023 4.490 4.470 -0.005 0.000 0.261 27 S C 0.908 175.495 174.600 -0.021 0.000 1.257 27 S CA -0.900 57.288 58.200 -0.019 0.000 0.983 27 S CB 1.667 64.861 63.200 -0.009 0.000 0.990 27 S HN -0.272 8.006 8.310 -0.054 0.000 0.572 28 A N 0.397 123.212 122.820 -0.009 0.000 1.892 28 A HA -0.182 4.133 4.320 -0.007 0.000 0.218 28 A C -0.193 177.390 177.584 -0.003 0.000 1.188 28 A CA 3.882 55.915 52.037 -0.006 0.000 0.631 28 A CB -2.522 16.477 19.000 -0.003 0.000 0.822 28 A HN 0.599 8.746 8.150 -0.005 0.000 0.447 29 P HA -0.108 4.313 4.420 0.002 0.000 0.217 29 P C 1.265 178.586 177.300 0.035 0.000 1.154 29 P CA 1.464 64.571 63.100 0.011 0.000 0.841 29 P CB -0.063 31.645 31.700 0.012 0.000 0.790 30 E N -0.702 119.516 120.200 0.029 0.000 2.150 30 E HA -0.262 4.164 4.350 0.128 0.000 0.193 30 E C 1.913 178.513 176.600 -0.000 0.000 0.985 30 E CA 2.110 58.532 56.400 0.037 0.000 0.814 30 E CB -0.537 29.154 29.700 -0.016 0.000 0.752 30 E HN -0.584 7.783 8.360 0.011 0.000 0.466 31 R N -1.929 118.547 120.500 -0.040 0.000 2.096 31 R HA -0.329 3.940 4.340 -0.120 0.000 0.235 31 R C 2.225 178.522 176.300 -0.004 0.000 1.127 31 R CA 3.751 59.813 56.100 -0.062 0.000 0.968 31 R CB -0.662 29.597 30.300 -0.069 0.000 0.861 31 R HN 0.343 8.591 8.270 -0.036 0.000 0.440 32 E N -0.449 119.760 120.200 0.016 0.000 2.107 32 E HA -0.272 4.085 4.350 0.013 0.000 0.191 32 E C 2.303 178.929 176.600 0.043 0.000 0.982 32 E CA 3.099 59.510 56.400 0.018 0.000 0.809 32 E CB -0.527 29.175 29.700 0.003 0.000 0.756 32 E HN -0.431 7.925 8.360 0.012 0.011 0.459 33 H N 1.171 120.209 119.070 -0.053 0.000 2.319 33 H HA -0.211 4.310 4.556 -0.059 0.000 0.299 33 H C 2.184 177.466 175.328 -0.076 0.000 1.092 33 H CA 2.742 58.754 56.048 -0.060 0.000 1.302 33 H CB 0.153 29.885 29.762 -0.051 0.000 1.373 33 H HN -0.244 8.029 8.280 0.132 0.086 0.497 34 L N -1.055 120.202 121.223 0.056 0.000 2.017 34 L HA -0.336 3.966 4.340 -0.064 0.000 0.208 34 L C 1.136 177.990 176.870 -0.028 0.000 1.073 34 L CA 3.528 58.353 54.840 -0.026 0.000 0.745 34 L CB -0.379 41.653 42.059 -0.046 0.000 0.894 34 L HN 0.230 8.486 8.230 0.043 0.000 0.432 35 A N -2.247 120.568 122.820 -0.009 0.000 1.940 35 A HA -0.413 3.897 4.320 -0.015 0.000 0.219 35 A C 1.861 179.391 177.584 -0.090 0.000 1.176 35 A CA 3.071 55.094 52.037 -0.024 0.000 0.631 35 A CB -1.085 17.917 19.000 0.004 0.000 0.814 35 A HN 0.101 8.087 8.150 0.010 0.170 0.446 36 S N -1.448 114.195 115.700 -0.094 0.000 2.345 36 S HA -0.255 4.111 4.470 -0.174 0.000 0.220 36 S C 2.036 176.380 174.600 -0.427 0.000 1.031 36 S CA 3.046 61.137 58.200 -0.181 0.000 0.996 36 S CB 0.042 63.189 63.200 -0.089 0.000 0.882 36 S HN -0.260 8.030 8.310 -0.033 0.000 0.445 37 M N 0.991 120.460 119.600 -0.218 0.000 2.084 37 M HA -0.324 4.057 4.480 -0.165 0.000 0.259 37 M C 1.874 177.984 176.300 -0.316 0.000 1.072 37 M CA 3.396 58.578 55.300 -0.197 0.000 1.107 37 M CB 0.692 33.270 32.600 -0.038 0.000 1.299 37 M HN -0.212 8.051 8.290 -0.046 0.000 0.413 38 I N -8.159 112.299 120.570 -0.186 0.000 2.233 38 I HA -0.197 3.994 4.170 0.035 0.000 0.243 38 I C -0.616 175.547 176.117 0.075 0.000 1.093 38 I CA 2.137 63.415 61.300 -0.036 0.000 1.380 38 I CB 0.801 38.786 38.000 -0.026 0.000 1.067 38 I HN -0.150 7.972 8.210 -0.145 0.000 0.413 39 H N -3.447 115.624 119.070 0.002 0.000 5.175 39 H HA -0.139 4.570 4.556 -0.001 -0.153 0.678 39 H C -1.800 173.510 175.328 -0.029 0.000 1.639 39 H CA 0.260 56.304 56.048 -0.007 0.000 1.443 39 H CB -2.073 27.685 29.762 -0.007 0.000 3.291 39 H HN -0.688 7.508 8.280 -0.140 0.000 0.599 40 L N 0.319 121.561 121.223 0.032 0.000 2.947 40 L HA 0.342 4.654 4.340 -0.047 0.000 0.272 40 L C -2.088 174.776 176.870 -0.010 0.000 1.071 40 L CA -1.228 53.600 54.840 -0.020 0.000 0.987 40 L CB 4.513 46.551 42.059 -0.035 0.000 1.577 40 L HN 0.340 8.576 8.230 0.009 0.000 0.373 41 T N -5.098 109.447 114.554 -0.016 0.000 2.929 41 T HA 0.510 4.864 4.350 0.006 0.000 0.284 41 T C -0.365 174.356 174.700 0.035 0.000 1.014 41 T CA -3.733 58.370 62.100 0.006 0.000 1.051 41 T CB 1.480 70.348 68.868 -0.000 0.000 1.028 41 T HN 0.035 8.250 8.240 -0.042 0.000 0.485 42 P HA -0.039 4.419 4.420 0.063 0.000 0.219 42 P C 1.211 178.562 177.300 0.085 0.000 1.146 42 P CA 2.507 65.641 63.100 0.055 0.000 0.808 42 P CB -0.019 31.701 31.700 0.033 0.000 0.779 43 T N 1.410 116.007 114.554 0.073 0.000 2.701 43 T HA -0.273 4.132 4.350 0.092 0.000 0.263 43 T C 1.754 176.536 174.700 0.138 0.000 1.040 43 T CA 5.239 67.392 62.100 0.089 0.000 1.147 43 T CB -0.490 68.413 68.868 0.059 0.000 0.865 43 T HN -0.180 8.062 8.240 0.051 0.029 0.426 44 Q N 1.872 121.742 119.800 0.117 0.000 2.061 44 Q HA -0.362 4.098 4.340 0.201 0.000 0.204 44 Q C 2.223 178.430 176.000 0.344 0.000 0.984 44 Q CA 3.391 59.292 55.803 0.162 0.000 0.846 44 Q CB -0.128 28.587 28.738 -0.038 0.000 0.902 44 Q HN -0.477 7.833 8.270 0.066 0.000 0.421 45 V N 0.659 120.746 119.914 0.288 0.000 2.220 45 V HA -0.634 3.779 4.120 0.488 0.000 0.250 45 V C 1.468 177.898 176.094 0.559 0.000 1.056 45 V CA 4.829 67.379 62.300 0.417 0.000 1.016 45 V CB -0.404 31.577 31.823 0.263 0.000 0.639 45 V HN 0.219 8.513 8.190 0.173 0.000 0.446 46 K N -0.806 119.815 120.400 0.369 0.000 2.063 46 K HA -0.433 4.123 4.320 0.394 0.000 0.208 46 K C 2.416 179.234 176.600 0.363 0.000 1.048 46 K CA 3.564 60.055 56.287 0.340 0.000 0.928 46 K CB -0.193 32.417 32.500 0.184 0.000 0.713 46 K HN -0.456 7.838 8.250 0.255 0.109 0.442 47 I N -0.690 120.071 120.570 0.317 0.000 2.163 47 I HA -0.457 3.825 4.170 0.188 0.000 0.243 47 I C 1.485 177.785 176.117 0.305 0.000 1.085 47 I CA 4.381 65.841 61.300 0.267 0.000 1.347 47 I CB -0.096 38.051 38.000 0.245 0.000 1.044 47 I HN 0.104 8.493 8.210 0.297 0.000 0.408 48 W N 0.497 121.937 121.300 0.233 0.000 2.335 48 W HA -0.510 4.169 4.660 0.032 0.000 0.311 48 W C 1.958 178.493 176.519 0.026 0.000 1.213 48 W CA 4.216 61.600 57.345 0.065 0.000 1.274 48 W CB 0.202 29.641 29.460 -0.035 0.000 1.148 48 W HN -0.139 8.427 8.180 0.642 0.000 0.498 49 F N -2.590 117.675 119.950 0.526 0.000 2.234 49 F HA -0.480 4.384 4.527 0.561 0.000 0.299 49 F C 2.695 178.683 175.800 0.314 0.000 1.087 49 F CA 4.301 62.610 58.000 0.515 0.000 1.340 49 F CB -0.161 39.187 39.000 0.580 0.000 1.031 49 F HN 0.321 9.130 8.300 0.848 0.000 0.500 50 Q N -0.028 119.958 119.800 0.310 0.000 2.049 50 Q HA -0.325 4.118 4.340 0.172 0.000 0.198 50 Q C 2.331 178.399 176.000 0.113 0.000 0.971 50 Q CA 3.245 59.152 55.803 0.174 0.000 0.833 50 Q CB -0.436 28.369 28.738 0.111 0.000 0.896 50 Q HN 0.317 8.695 8.270 0.328 0.089 0.434 51 N N 0.136 118.841 118.700 0.010 0.000 2.149 51 N HA -0.313 4.456 4.740 0.048 0.000 0.188 51 N C 2.838 178.178 175.510 -0.283 0.000 1.019 51 N CA 3.162 56.156 53.050 -0.093 0.000 0.857 51 N CB -0.457 37.910 38.487 -0.200 0.000 0.997 51 N HN 0.225 8.619 8.380 0.023 0.000 0.426 52 H N -0.459 118.280 119.070 -0.552 0.000 2.395 52 H HA -0.086 4.073 4.556 -0.663 0.000 0.299 52 H C 1.930 177.174 175.328 -0.140 0.000 1.070 52 H CA 3.873 59.494 56.048 -0.711 0.000 1.356 52 H CB 0.049 28.789 29.762 -1.703 0.000 1.401 52 H HN -0.127 7.962 8.280 -0.300 0.012 0.524 53 R N 0.313 121.003 120.500 0.317 0.000 2.090 53 R HA -0.315 4.332 4.340 0.512 0.000 0.228 53 R C 1.719 178.135 176.300 0.194 0.000 1.110 53 R CA 3.232 59.577 56.100 0.407 0.000 0.973 53 R CB -0.604 29.992 30.300 0.494 0.000 0.869 53 R HN -0.854 7.613 8.270 0.329 0.000 0.440 54 Y N 2.176 122.486 120.300 0.017 0.000 2.181 54 Y HA -0.398 4.150 4.550 -0.004 0.000 0.288 54 Y C 1.289 177.148 175.900 -0.068 0.000 1.146 54 Y CA 2.320 60.401 58.100 -0.032 0.000 1.164 54 Y CB -0.255 38.169 38.460 -0.059 0.000 0.982 54 Y HN 0.305 8.723 8.280 0.229 0.000 0.515 55 K N -0.459 119.743 120.400 -0.330 0.000 2.020 55 K HA -0.421 3.593 4.320 -0.511 0.000 0.212 55 K C 2.398 178.830 176.600 -0.280 0.000 1.050 55 K CA 2.789 58.840 56.287 -0.393 0.000 0.929 55 K CB -0.784 31.476 32.500 -0.400 0.000 0.714 55 K HN -0.091 8.041 8.250 -0.197 0.000 0.443 56 M N -2.282 117.234 119.600 -0.140 0.000 2.159 56 M HA -0.395 4.043 4.480 -0.070 0.000 0.263 56 M C 1.789 178.044 176.300 -0.075 0.000 1.063 56 M CA 3.671 58.936 55.300 -0.058 0.000 1.110 56 M CB -0.056 32.580 32.600 0.060 0.000 1.374 56 M HN -0.731 7.507 8.290 -0.087 0.000 0.411 57 K N -0.836 119.508 120.400 -0.094 0.000 1.984 57 K HA -0.411 3.892 4.320 -0.028 0.000 0.209 57 K C 2.265 178.772 176.600 -0.156 0.000 1.046 57 K CA 3.359 59.598 56.287 -0.081 0.000 0.934 57 K CB 0.002 32.498 32.500 -0.006 0.000 0.717 57 K HN -0.382 7.700 8.250 -0.098 0.110 0.438 58 R N -1.250 119.048 120.500 -0.338 0.000 2.105 58 R HA -0.334 3.872 4.340 -0.223 0.000 0.239 58 R C 0.474 176.657 176.300 -0.195 0.000 1.135 58 R CA 2.207 58.112 56.100 -0.325 0.000 0.967 58 R CB 0.119 30.071 30.300 -0.579 0.000 0.861 58 R HN -0.056 7.895 8.270 -0.530 0.000 0.442 59 Q N -0.136 119.555 119.800 -0.181 0.000 2.242 59 Q HA -0.246 4.025 4.340 -0.115 0.000 0.284 59 Q C -1.210 174.743 176.000 -0.079 0.000 1.130 59 Q CA 0.932 56.664 55.803 -0.118 0.000 0.940 59 Q CB -0.445 28.230 28.738 -0.105 0.000 1.146 59 Q HN -0.279 7.849 8.270 -0.218 0.011 0.388 60 A N 3.225 126.007 122.820 -0.064 0.000 2.514 60 A HA -0.411 3.885 4.320 -0.039 0.000 0.290 60 A C -1.456 176.103 177.584 -0.042 0.000 1.435 60 A CA 0.478 52.489 52.037 -0.044 0.000 0.728 60 A CB -1.655 17.326 19.000 -0.032 0.000 1.128 60 A HN 0.500 8.609 8.150 -0.068 0.000 0.394 61 K N -3.486 116.887 120.400 -0.045 0.000 7.163 61 K HA -0.397 3.900 4.320 -0.038 0.000 0.574 61 K C -2.001 174.577 176.600 -0.036 0.000 2.584 61 K CA 0.507 56.773 56.287 -0.035 0.000 2.032 61 K CB -0.755 31.734 32.500 -0.018 0.000 2.177 61 K HN -0.220 7.999 8.250 -0.051 0.000 0.203 62 D N 2.603 122.992 120.400 -0.019 0.000 2.597 62 D HA -0.053 4.575 4.640 -0.019 0.000 0.228 62 D C 0.174 176.490 176.300 0.027 0.000 1.120 62 D CA 0.843 54.849 54.000 0.010 0.000 1.083 62 D CB -1.005 39.831 40.800 0.060 0.000 1.116 62 D HN 0.398 8.761 8.370 -0.012 0.000 0.487 63 K N 1.490 121.898 120.400 0.014 0.000 2.449 63 K HA 0.033 4.364 4.320 0.019 0.000 0.237 63 K C -0.998 175.624 176.600 0.037 0.000 1.265 63 K CA -0.376 55.922 56.287 0.020 0.000 1.193 63 K CB -1.936 30.569 32.500 0.009 0.000 1.515 63 K HN -0.058 8.137 8.250 -0.005 0.053 0.259 64 A N 4.468 127.318 122.820 0.049 0.000 3.802 64 A HA 0.050 4.405 4.320 0.058 0.000 0.184 64 A C 0.465 178.069 177.584 0.033 0.000 1.893 64 A CA 0.248 52.317 52.037 0.053 0.000 1.357 64 A CB -0.080 18.961 19.000 0.069 0.000 1.178 64 A HN 0.239 8.359 8.150 0.047 0.059 0.371 65 A N 0.893 123.730 122.820 0.027 0.000 3.077 65 A HA 0.060 4.459 4.320 0.017 -0.069 0.255 65 A C -1.152 176.441 177.584 0.016 0.000 1.728 65 A CA -0.278 51.770 52.037 0.018 0.000 1.383 65 A CB -1.956 17.052 19.000 0.013 0.000 1.097 65 A HN 0.140 8.307 8.150 0.029 0.000 0.634 66 Q N 2.122 121.933 119.800 0.017 0.000 2.509 66 Q HA 0.088 4.436 4.340 0.013 0.000 0.236 66 Q C -1.361 174.646 176.000 0.011 0.000 1.073 66 Q CA -0.449 55.362 55.803 0.014 0.000 0.867 66 Q CB -0.227 28.521 28.738 0.015 0.000 1.181 66 Q HN -0.215 8.002 8.270 0.019 0.065 0.526 67 Q N 0.000 119.805 119.800 0.009 0.000 0.000 67 Q HA 0.000 4.344 4.340 0.006 0.000 0.000 67 Q CA 0.000 55.807 55.803 0.007 0.000 0.000 67 Q CB 0.000 28.742 28.738 0.007 0.000 0.000 67 Q HN 0.000 8.275 8.270 0.009 0.000 0.000