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 1du2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLKNLAKLDQ TEMDKVNVDL AAAGVAFKER YNMPVIAEAV EREQPEHLRS DATA SEQUENCE WFRERLIAHR LASVNLSRLP YEPKLK 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 4.478 4.480 -0.004 0.000 0.000 1 M C 0.000 176.297 176.300 -0.005 0.000 0.000 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.000 1 M CB 0.000 32.597 32.600 -0.004 0.000 0.000 2 L N -1.778 119.442 121.223 -0.005 0.000 2.348 2 L HA 0.612 4.949 4.340 -0.006 0.000 0.263 2 L C -1.572 175.294 176.870 -0.007 0.000 1.434 2 L CA -0.356 54.480 54.840 -0.006 0.000 0.801 2 L CB 1.178 43.233 42.059 -0.006 0.000 0.954 2 L HN -0.128 8.099 8.230 -0.005 0.000 0.521 3 K N 0.907 121.303 120.400 -0.007 0.000 2.607 3 K HA 0.583 4.898 4.320 -0.009 0.000 0.287 3 K C -1.993 174.602 176.600 -0.008 0.000 0.996 3 K CA -0.783 55.499 56.287 -0.008 0.000 0.876 3 K CB 2.729 35.225 32.500 -0.007 0.000 1.496 3 K HN 0.200 8.447 8.250 -0.006 0.000 0.415 4 N N 0.456 119.151 118.700 -0.009 0.000 3.452 4 N HA 0.214 4.949 4.740 -0.008 0.000 0.231 4 N C -2.039 173.465 175.510 -0.010 0.000 1.264 4 N CA -0.397 52.647 53.050 -0.009 0.000 0.928 4 N CB 1.358 39.840 38.487 -0.009 0.000 1.547 4 N HN -0.003 8.371 8.380 -0.010 0.000 0.509 5 L N -0.147 121.070 121.223 -0.010 0.000 2.489 5 L HA -0.095 4.238 4.340 -0.011 0.000 0.285 5 L C -0.305 176.557 176.870 -0.013 0.000 1.259 5 L CA 0.372 55.205 54.840 -0.011 0.000 0.828 5 L CB 0.142 42.195 42.059 -0.010 0.000 1.094 5 L HN -0.063 8.162 8.230 -0.009 0.000 0.524 6 A N -1.117 121.694 122.820 -0.015 0.000 1.758 6 A HA -0.166 4.142 4.320 -0.020 0.000 0.226 6 A C -0.194 177.378 177.584 -0.020 0.000 1.327 6 A CA 0.649 52.675 52.037 -0.018 0.000 0.681 6 A CB -0.341 18.649 19.000 -0.017 0.000 1.173 6 A HN 0.254 8.395 8.150 -0.015 0.000 0.234 7 K N 0.047 120.433 120.400 -0.022 0.000 2.067 7 K HA -0.108 4.200 4.320 -0.020 0.000 0.203 7 K C -0.197 176.387 176.600 -0.027 0.000 1.048 7 K CA 0.938 57.212 56.287 -0.023 0.000 0.954 7 K CB 0.728 33.214 32.500 -0.024 0.000 0.737 7 K HN 0.378 8.614 8.250 -0.024 0.000 0.444 8 L N -5.723 115.481 121.223 -0.032 0.000 4.880 8 L HA 0.160 4.479 4.340 -0.036 0.000 0.251 8 L C -3.179 173.662 176.870 -0.048 0.000 1.109 8 L CA 0.293 55.111 54.840 -0.038 0.000 1.220 8 L CB 0.385 42.422 42.059 -0.036 0.000 1.906 8 L HN -0.740 7.470 8.230 -0.033 0.000 0.592 9 D N 2.923 123.293 120.400 -0.050 0.000 4.099 9 D HA 0.057 4.654 4.640 -0.072 0.000 0.262 9 D C -1.022 175.241 176.300 -0.061 0.000 1.445 9 D CA 0.289 54.253 54.000 -0.061 0.000 0.779 9 D CB 1.012 41.779 40.800 -0.055 0.000 1.348 9 D HN 0.126 8.469 8.370 -0.045 0.000 0.803 10 Q N -0.181 119.582 119.800 -0.062 0.000 2.378 10 Q HA 0.176 4.483 4.340 -0.054 0.000 0.229 10 Q C 1.488 177.437 176.000 -0.085 0.000 0.882 10 Q CA 0.866 56.633 55.803 -0.061 0.000 0.936 10 Q CB 0.913 29.623 28.738 -0.047 0.000 1.092 10 Q HN -0.047 8.186 8.270 -0.061 0.000 0.535 11 T N 2.390 116.883 114.554 -0.102 0.000 2.822 11 T HA -0.351 3.924 4.350 -0.126 0.000 0.270 11 T C 1.273 175.847 174.700 -0.210 0.000 1.064 11 T CA 3.276 65.291 62.100 -0.142 0.000 1.131 11 T CB -0.196 68.589 68.868 -0.138 0.000 0.858 11 T HN -0.009 8.176 8.240 -0.091 0.000 0.483 12 E N 0.811 120.900 120.200 -0.185 0.000 2.204 12 E HA -0.237 3.894 4.350 -0.359 0.003 0.194 12 E C 1.768 178.270 176.600 -0.163 0.000 0.989 12 E CA 2.796 59.066 56.400 -0.216 0.000 0.824 12 E CB -0.240 29.386 29.700 -0.123 0.000 0.756 12 E HN 0.220 8.438 8.360 -0.139 0.060 0.477 13 M N -2.628 116.908 119.600 -0.107 0.000 2.202 13 M HA -0.235 4.224 4.480 -0.036 0.000 0.262 13 M C 1.224 177.486 176.300 -0.063 0.000 1.063 13 M CA 3.280 58.543 55.300 -0.061 0.000 1.097 13 M CB -0.448 32.124 32.600 -0.045 0.000 1.382 13 M HN 0.203 8.271 8.290 -0.101 0.161 0.413 14 D N -1.958 118.374 120.400 -0.114 0.000 2.271 14 D HA -0.015 4.600 4.640 -0.041 0.000 0.206 14 D C 1.654 177.867 176.300 -0.145 0.000 0.967 14 D CA 2.163 56.103 54.000 -0.100 0.000 0.867 14 D CB 0.814 41.547 40.800 -0.112 0.000 0.960 14 D HN -0.470 7.687 8.370 -0.149 0.124 0.509 15 K N 0.266 120.445 120.400 -0.367 0.000 2.137 15 K HA -0.062 3.810 4.320 -0.748 0.000 0.202 15 K C 3.021 179.727 176.600 0.177 0.000 1.052 15 K CA 1.715 57.545 56.287 -0.762 0.000 0.961 15 K CB 0.106 31.385 32.500 -2.034 0.000 0.741 15 K HN -0.690 7.210 8.250 -0.377 0.123 0.452 16 V N -0.295 119.674 119.914 0.092 0.000 3.026 16 V HA -0.391 4.143 4.120 0.385 -0.184 0.265 16 V C 0.198 176.417 176.094 0.207 0.000 1.121 16 V CA 2.694 65.130 62.300 0.226 0.000 1.142 16 V CB -0.016 31.869 31.823 0.104 0.000 0.730 16 V HN 0.659 8.680 8.190 -0.070 0.127 0.503 17 N N -1.600 117.207 118.700 0.177 0.000 2.176 17 N HA -0.112 4.692 4.740 0.107 0.000 0.187 17 N C 1.929 177.557 175.510 0.198 0.000 1.043 17 N CA 2.883 56.019 53.050 0.143 0.000 0.851 17 N CB 0.220 38.764 38.487 0.095 0.000 1.018 17 N HN -0.677 7.605 8.380 0.134 0.179 0.436 18 V N 1.133 121.232 119.914 0.309 0.000 3.026 18 V HA -0.423 3.813 4.120 0.195 0.000 0.265 18 V C 0.952 177.199 176.094 0.256 0.000 1.121 18 V CA 3.429 65.929 62.300 0.333 0.000 1.142 18 V CB -0.896 31.225 31.823 0.496 0.000 0.730 18 V HN -0.626 7.758 8.190 0.324 0.000 0.503 19 D N -0.314 120.298 120.400 0.353 0.000 2.221 19 D HA -0.280 4.123 4.640 -0.394 0.000 0.204 19 D C 1.532 177.773 176.300 -0.099 0.000 0.982 19 D CA 3.305 57.322 54.000 0.027 0.000 0.857 19 D CB 0.043 40.996 40.800 0.255 0.000 0.934 19 D HN 0.002 8.608 8.370 0.514 0.072 0.475 20 L N -2.454 118.773 121.223 0.007 0.000 2.270 20 L HA -0.099 4.213 4.340 -0.047 0.000 0.210 20 L C 0.446 177.293 176.870 -0.037 0.000 1.104 20 L CA 1.480 56.308 54.840 -0.020 0.000 0.804 20 L CB 0.118 42.185 42.059 0.013 0.000 0.937 20 L HN -0.495 7.653 8.230 0.079 0.128 0.450 21 A N -0.314 122.497 122.820 -0.016 0.000 1.827 21 A HA -0.196 4.108 4.320 -0.027 0.000 0.215 21 A C -0.116 177.420 177.584 -0.079 0.000 1.212 21 A CA 2.025 54.044 52.037 -0.030 0.000 0.624 21 A CB -0.089 18.916 19.000 0.009 0.000 0.853 21 A HN -0.868 7.159 8.150 0.027 0.140 0.450 22 A N -5.322 117.437 122.820 -0.102 0.000 2.350 22 A HA 0.215 4.471 4.320 -0.107 0.000 0.318 22 A C -2.142 175.328 177.584 -0.191 0.000 1.132 22 A CA -0.930 51.038 52.037 -0.115 0.000 0.811 22 A CB 2.416 21.341 19.000 -0.126 0.000 1.313 22 A HN -0.498 7.606 8.150 -0.076 0.000 0.454 23 A N -3.527 119.220 122.820 -0.122 0.000 2.431 23 A HA 0.216 4.227 4.320 -0.516 0.000 0.239 23 A C 0.223 177.877 177.584 0.117 0.000 1.230 23 A CA 0.078 52.012 52.037 -0.172 0.000 0.928 23 A CB 0.903 19.856 19.000 -0.078 0.000 1.006 23 A HN 0.294 8.414 8.150 -0.049 0.000 0.520 24 G N -2.539 106.373 108.800 0.186 0.000 2.309 24 G HA2 -0.174 4.018 3.960 0.386 0.000 0.183 24 G HA3 -0.174 4.017 3.960 0.248 -0.082 0.183 24 G C -0.493 174.520 174.900 0.189 0.000 1.063 24 G CA 0.171 45.431 45.100 0.266 0.000 0.768 24 G HN -0.177 8.159 8.290 0.156 0.048 0.490 25 V N -0.496 119.505 119.914 0.146 0.000 3.430 25 V HA 0.051 4.207 4.120 0.060 0.000 0.211 25 V C 0.810 176.934 176.094 0.050 0.000 1.173 25 V CA 0.948 63.289 62.300 0.068 0.000 1.310 25 V CB 0.175 32.014 31.823 0.026 0.000 1.361 25 V HN -0.447 7.824 8.190 0.135 0.000 0.512 26 A N -0.947 121.869 122.820 -0.007 0.000 2.009 26 A HA -0.367 3.928 4.320 -0.043 0.000 0.222 26 A C 1.578 179.150 177.584 -0.019 0.000 1.175 26 A CA 3.000 55.003 52.037 -0.056 0.000 0.651 26 A CB -0.539 18.383 19.000 -0.131 0.000 0.815 26 A HN 0.073 8.207 8.150 -0.027 0.000 0.459 27 F N -3.150 116.787 119.950 -0.021 0.000 2.025 27 F HA -0.307 4.217 4.527 -0.005 0.000 0.297 27 F C -0.690 175.100 175.800 -0.016 0.000 1.132 27 F CA 2.001 59.995 58.000 -0.010 0.000 1.191 27 F CB 0.378 39.377 39.000 -0.002 0.000 0.963 27 F HN -0.410 7.947 8.300 0.121 0.016 0.481 28 K N -4.351 116.170 120.400 0.201 0.000 2.560 28 K HA 0.135 4.483 4.320 0.046 0.000 0.276 28 K C -1.209 175.400 176.600 0.016 0.000 1.025 28 K CA -0.372 55.962 56.287 0.078 0.000 0.974 28 K CB 0.995 33.536 32.500 0.069 0.000 1.347 28 K HN -0.731 7.649 8.250 0.216 0.000 0.447 29 E N 2.703 122.869 120.200 -0.056 0.000 2.233 29 E HA -0.447 3.783 4.350 -0.201 0.000 0.210 29 E C 1.129 177.616 176.600 -0.187 0.000 1.046 29 E CA 2.456 58.744 56.400 -0.186 0.000 0.844 29 E CB -0.148 29.411 29.700 -0.235 0.000 0.741 29 E HN 0.369 8.698 8.360 -0.051 0.000 0.465 30 R N -3.542 116.923 120.500 -0.058 0.000 1.242 30 R HA -0.367 3.983 4.340 0.017 0.000 0.031 30 R C -0.867 175.475 176.300 0.070 0.000 0.958 30 R CA 2.457 58.577 56.100 0.033 0.000 1.982 30 R CB -1.652 28.726 30.300 0.129 0.000 0.179 30 R HN 0.273 8.501 8.270 -0.044 0.015 0.729 31 Y N -3.516 116.773 120.300 -0.020 0.000 2.696 31 Y HA 0.167 4.705 4.550 -0.021 0.000 0.260 31 Y C -1.440 174.452 175.900 -0.013 0.000 1.165 31 Y CA -1.536 56.552 58.100 -0.020 0.000 1.189 31 Y CB 0.533 38.978 38.460 -0.026 0.000 1.180 31 Y HN -0.013 8.103 8.280 -0.163 0.066 0.538 32 N N 0.105 118.587 118.700 -0.363 0.000 2.699 32 N HA -0.186 4.405 4.740 -0.248 0.000 0.257 32 N C -1.375 173.834 175.510 -0.501 0.000 1.077 32 N CA 0.282 53.147 53.050 -0.309 0.000 0.702 32 N CB -0.450 37.967 38.487 -0.117 0.000 0.886 32 N HN -0.176 7.881 8.380 -0.300 0.144 0.549 33 M N -1.602 117.514 119.600 -0.806 0.000 2.242 33 M HA 0.330 4.438 4.480 -0.619 0.000 0.344 33 M C -2.235 173.924 176.300 -0.234 0.000 1.140 33 M CA -1.611 53.292 55.300 -0.661 0.000 1.160 33 M CB -0.069 32.144 32.600 -0.645 0.000 1.491 33 M HN -0.349 7.473 8.290 -0.779 0.000 0.459 34 P HA 0.124 4.511 4.420 -0.056 0.000 0.286 34 P C -0.338 176.939 177.300 -0.039 0.000 1.293 34 P CA -1.204 61.868 63.100 -0.046 0.000 0.770 34 P CB 0.599 32.297 31.700 -0.004 0.000 1.206 35 V N -0.620 119.280 119.914 -0.025 0.000 2.031 35 V HA -0.221 3.883 4.120 -0.028 0.000 0.269 35 V C -0.894 175.194 176.094 -0.009 0.000 1.799 35 V CA 1.604 63.892 62.300 -0.020 0.000 1.717 35 V CB -1.658 30.155 31.823 -0.017 0.000 1.518 35 V HN 0.183 8.361 8.190 -0.020 0.000 0.499 36 I N 1.119 121.686 120.570 -0.004 0.000 3.006 36 I HA 0.160 4.333 4.170 0.005 0.000 0.306 36 I C -1.776 174.353 176.117 0.020 0.000 1.250 36 I CA -1.055 60.252 61.300 0.011 0.000 0.996 36 I CB 3.776 41.790 38.000 0.024 0.000 1.261 36 I HN 0.199 8.320 8.210 -0.013 0.081 0.442 37 A N 2.508 125.341 122.820 0.023 0.000 2.070 37 A HA 0.224 4.568 4.320 0.040 0.000 0.202 37 A C 1.236 178.847 177.584 0.045 0.000 1.277 37 A CA 1.371 53.427 52.037 0.031 0.000 0.872 37 A CB 1.016 20.022 19.000 0.010 0.000 0.933 37 A HN 0.269 8.429 8.150 0.017 0.000 0.475 38 E N -0.690 119.530 120.200 0.034 0.000 2.409 38 E HA -0.253 4.114 4.350 0.029 0.000 0.198 38 E C 0.886 177.514 176.600 0.046 0.000 1.024 38 E CA 2.637 59.057 56.400 0.032 0.000 0.861 38 E CB -0.298 29.414 29.700 0.020 0.000 0.788 38 E HN 0.210 8.585 8.360 0.026 0.000 0.521 39 A N -3.405 119.460 122.820 0.075 0.000 2.115 39 A HA -0.012 4.345 4.320 0.062 0.000 0.211 39 A C 1.023 178.725 177.584 0.197 0.000 1.169 39 A CA 1.594 53.697 52.037 0.110 0.000 0.787 39 A CB -0.378 18.701 19.000 0.132 0.000 0.858 39 A HN 0.001 8.141 8.150 0.075 0.055 0.474 40 V N 0.397 120.438 119.914 0.212 0.000 2.515 40 V HA -0.336 4.169 4.120 0.642 0.000 0.250 40 V C 1.626 177.821 176.094 0.169 0.000 1.058 40 V CA 3.747 66.230 62.300 0.303 0.000 1.064 40 V CB -0.208 31.725 31.823 0.183 0.000 0.675 40 V HN -0.369 7.769 8.190 0.141 0.137 0.461 41 E N -2.624 117.631 120.200 0.092 0.000 2.140 41 E HA -0.167 4.217 4.350 0.057 0.000 0.191 41 E C 1.559 178.151 176.600 -0.013 0.000 0.973 41 E CA 1.870 58.301 56.400 0.052 0.000 0.829 41 E CB 0.229 29.972 29.700 0.071 0.000 0.781 41 E HN -0.831 7.571 8.360 0.087 0.010 0.466 42 R N -1.739 118.751 120.500 -0.016 0.000 2.115 42 R HA -0.208 4.107 4.340 -0.041 0.000 0.230 42 R C 1.461 177.683 176.300 -0.129 0.000 1.111 42 R CA 2.353 58.422 56.100 -0.051 0.000 0.976 42 R CB 0.049 30.332 30.300 -0.027 0.000 0.870 42 R HN -0.714 7.500 8.270 0.016 0.065 0.445 43 E N -2.487 117.584 120.200 -0.216 0.000 2.045 43 E HA 0.004 4.138 4.350 -0.360 0.000 0.195 43 E C -0.341 175.998 176.600 -0.434 0.000 0.953 43 E CA 1.354 57.469 56.400 -0.475 0.000 0.859 43 E CB 1.251 30.279 29.700 -1.120 0.000 0.854 43 E HN -0.345 7.814 8.360 -0.145 0.114 0.471 44 Q N -1.754 117.789 119.800 -0.429 0.000 2.567 44 Q HA 0.419 4.633 4.340 -0.210 0.000 0.233 44 Q C -2.863 173.112 176.000 -0.041 0.000 0.833 44 Q CA -2.632 53.040 55.803 -0.219 0.000 0.844 44 Q CB 2.584 31.195 28.738 -0.211 0.000 1.423 44 Q HN -0.507 7.492 8.270 -0.452 0.000 0.442 45 P HA 0.168 4.682 4.420 0.056 -0.060 0.276 45 P C -0.678 176.514 177.300 -0.180 0.000 1.235 45 P CA -0.455 62.598 63.100 -0.079 0.000 0.772 45 P CB 1.014 32.627 31.700 -0.145 0.000 0.871 46 E N 4.646 124.810 120.200 -0.060 0.000 2.023 46 E HA -0.474 3.813 4.350 -0.106 0.000 0.196 46 E C 2.017 178.476 176.600 -0.235 0.000 1.003 46 E CA 4.599 60.924 56.400 -0.125 0.000 0.809 46 E CB -0.012 29.629 29.700 -0.099 0.000 0.755 46 E HN 0.066 8.459 8.360 0.054 0.000 0.449 47 H N -2.992 115.901 119.070 -0.295 0.000 2.325 47 H HA -0.284 4.032 4.556 -0.400 0.000 0.293 47 H C 2.095 177.400 175.328 -0.038 0.000 1.106 47 H CA 2.891 58.673 56.048 -0.444 0.000 1.247 47 H CB -1.168 27.956 29.762 -1.062 0.000 1.359 47 H HN 0.224 8.505 8.280 0.001 0.000 0.488 48 L N -0.317 120.357 121.223 -0.915 0.000 2.197 48 L HA -0.302 3.965 4.340 -0.121 0.000 0.215 48 L C 2.276 179.154 176.870 0.013 0.000 1.095 48 L CA 2.460 57.076 54.840 -0.373 0.000 0.764 48 L CB -1.166 40.618 42.059 -0.460 0.000 0.897 48 L HN 0.082 7.328 8.230 -1.651 -0.006 0.436 49 R N -1.589 118.884 120.500 -0.045 0.000 2.105 49 R HA -0.330 4.019 4.340 0.016 0.000 0.239 49 R C 2.478 178.863 176.300 0.141 0.000 1.135 49 R CA 3.309 59.426 56.100 0.028 0.000 0.967 49 R CB -0.531 29.747 30.300 -0.036 0.000 0.861 49 R HN 0.791 8.783 8.270 -0.153 0.186 0.442 50 S N -0.576 115.271 115.700 0.244 0.000 2.497 50 S HA 0.000 4.560 4.470 0.150 0.000 0.221 50 S C 1.744 176.522 174.600 0.298 0.000 1.037 50 S CA 1.821 60.178 58.200 0.262 0.000 0.920 50 S CB 0.649 64.016 63.200 0.278 0.000 0.800 50 S HN 0.285 8.647 8.310 0.293 0.124 0.505 51 W N 1.492 122.835 121.300 0.072 0.000 2.467 51 W HA -0.272 4.446 4.660 0.097 0.000 0.275 51 W C 0.750 177.337 176.519 0.112 0.000 1.239 51 W CA 3.208 60.622 57.345 0.115 0.000 1.266 51 W CB 0.692 30.282 29.460 0.218 0.000 1.112 51 W HN 0.773 9.234 8.180 0.814 0.207 0.576 52 F N -3.446 116.605 119.950 0.168 0.000 2.500 52 F HA -0.008 4.564 4.527 0.075 0.000 0.285 52 F C 0.998 176.819 175.800 0.035 0.000 1.088 52 F CA 2.443 60.487 58.000 0.074 0.000 1.432 52 F CB 1.511 40.533 39.000 0.036 0.000 1.131 52 F HN 0.102 8.531 8.300 0.433 0.131 0.582 53 R N -0.132 120.508 120.500 0.234 0.000 2.317 53 R HA 0.032 4.434 4.340 0.104 0.000 0.208 53 R C 1.050 177.371 176.300 0.035 0.000 0.914 53 R CA -0.383 55.792 56.100 0.124 0.000 1.060 53 R CB -0.512 29.870 30.300 0.136 0.000 1.015 53 R HN -0.482 7.842 8.270 0.273 0.111 0.498 54 E N 0.252 120.457 120.200 0.009 0.000 2.233 54 E HA -0.437 3.872 4.350 -0.052 0.009 0.210 54 E C 2.078 178.643 176.600 -0.058 0.000 1.046 54 E CA 3.209 59.574 56.400 -0.059 0.000 0.844 54 E CB -0.947 28.670 29.700 -0.138 0.000 0.741 54 E HN 0.237 8.501 8.360 0.043 0.123 0.465 55 R N -2.441 118.023 120.500 -0.060 0.000 2.198 55 R HA -0.252 4.048 4.340 -0.066 0.000 0.258 55 R C 0.800 177.081 176.300 -0.032 0.000 1.173 55 R CA 2.161 58.229 56.100 -0.054 0.000 0.991 55 R CB 0.244 30.510 30.300 -0.056 0.000 0.879 55 R HN -0.024 8.188 8.270 -0.073 0.014 0.460 56 L N -3.127 118.088 121.223 -0.014 0.000 2.318 56 L HA 0.111 4.445 4.340 -0.009 0.000 0.263 56 L C -0.250 176.631 176.870 0.018 0.000 1.461 56 L CA 0.064 54.903 54.840 -0.001 0.000 0.749 56 L CB 0.369 42.429 42.059 0.001 0.000 0.917 56 L HN 0.136 8.206 8.230 -0.006 0.156 0.531 57 I N 3.094 123.674 120.570 0.017 0.000 2.074 57 I HA -0.422 3.778 4.170 0.049 0.000 0.238 57 I C -0.218 175.934 176.117 0.058 0.000 1.037 57 I CA 2.651 63.975 61.300 0.039 0.000 1.301 57 I CB 0.523 38.543 38.000 0.033 0.000 1.016 57 I HN -0.325 7.884 8.210 -0.001 0.000 0.400 58 A N -2.806 120.045 122.820 0.053 0.000 2.459 58 A HA -0.344 4.000 4.320 0.041 0.000 0.685 58 A C -0.368 177.305 177.584 0.148 0.000 0.157 58 A CA 0.360 52.438 52.037 0.067 0.000 0.058 58 A CB -0.635 18.399 19.000 0.057 0.000 3.969 58 A HN -0.268 7.903 8.150 0.035 0.000 0.548 59 H N -1.087 117.990 119.070 0.012 0.000 4.642 59 H HA -0.434 4.131 4.556 0.015 0.000 0.072 59 H C -0.007 175.333 175.328 0.020 0.000 0.606 59 H CA 1.622 57.679 56.048 0.015 0.000 1.026 59 H CB -0.010 29.760 29.762 0.014 0.000 0.752 59 H HN 0.406 8.707 8.280 0.035 0.000 0.823 60 R N -0.823 119.797 120.500 0.199 0.000 3.829 60 R HA -0.368 4.018 4.340 0.077 0.000 0.511 60 R C -1.474 174.892 176.300 0.110 0.000 0.243 60 R CA 0.903 57.071 56.100 0.114 0.000 1.594 60 R CB -0.043 30.315 30.300 0.097 0.000 1.067 60 R HN 0.004 8.360 8.270 0.187 0.026 0.536 61 L N -2.981 118.297 121.223 0.092 0.000 0.585 61 L HA -0.345 4.072 4.340 0.130 0.000 0.356 61 L C -1.220 175.684 176.870 0.057 0.000 0.995 61 L CA 0.939 55.838 54.840 0.099 0.000 1.223 61 L CB -0.131 41.990 42.059 0.103 0.000 0.010 61 L HN 0.120 8.407 8.230 0.094 0.000 0.091 62 A N -1.172 121.694 122.820 0.076 0.000 1.649 62 A HA 0.128 4.448 4.320 -0.000 0.000 0.176 62 A C -0.889 176.732 177.584 0.061 0.000 1.524 62 A CA 0.083 52.147 52.037 0.045 0.000 1.448 62 A CB 1.187 20.212 19.000 0.042 0.000 1.334 62 A HN 0.053 8.268 8.150 0.109 0.000 0.693 63 S N -0.202 115.558 115.700 0.100 0.000 3.385 63 S HA -0.172 4.347 4.470 0.082 0.000 0.613 63 S C -0.571 174.058 174.600 0.048 0.000 0.653 63 S CA 0.890 59.133 58.200 0.071 0.000 1.401 63 S CB -0.892 62.337 63.200 0.049 0.000 1.031 63 S HN 0.075 8.480 8.310 0.159 0.000 0.883 64 V N 2.752 122.695 119.914 0.048 0.000 3.159 64 V HA 0.035 4.166 4.120 0.019 0.000 0.234 64 V C -0.262 175.838 176.094 0.010 0.000 1.313 64 V CA 0.840 63.156 62.300 0.026 0.000 1.271 64 V CB 1.319 33.160 31.823 0.030 0.000 1.053 64 V HN 0.343 8.570 8.190 0.062 0.000 0.476 65 N N -0.391 118.314 118.700 0.009 0.000 2.414 65 N HA -0.101 4.631 4.740 -0.013 0.000 0.189 65 N C 1.342 176.841 175.510 -0.019 0.000 1.039 65 N CA 1.765 54.808 53.050 -0.011 0.000 0.889 65 N CB 0.582 39.056 38.487 -0.021 0.000 1.085 65 N HN -0.422 7.972 8.380 0.024 0.000 0.442 66 L N -0.192 121.017 121.223 -0.023 0.000 1.976 66 L HA -0.297 4.019 4.340 -0.041 0.000 0.223 66 L C -0.844 176.011 176.870 -0.025 0.000 1.081 66 L CA 1.917 56.739 54.840 -0.031 0.000 0.784 66 L CB 0.475 42.514 42.059 -0.034 0.000 0.896 66 L HN 0.137 8.354 8.230 -0.021 0.000 0.438 67 S N -4.265 111.427 115.700 -0.013 0.000 3.066 67 S HA -0.208 4.257 4.470 -0.008 0.000 0.845 67 S C -1.533 173.048 174.600 -0.032 0.000 0.957 67 S CA 1.099 59.288 58.200 -0.019 0.000 1.344 67 S CB 0.255 63.440 63.200 -0.025 0.000 0.987 67 S HN -0.156 8.153 8.310 -0.001 0.000 0.359 68 R N 3.254 123.737 120.500 -0.029 0.000 2.869 68 R HA 0.087 4.395 4.340 -0.053 0.000 0.263 68 R C -1.724 174.549 176.300 -0.045 0.000 1.066 68 R CA -0.985 55.092 56.100 -0.038 0.000 0.960 68 R CB 1.255 31.543 30.300 -0.021 0.000 1.221 68 R HN -0.082 8.178 8.270 -0.017 0.000 0.474 69 L N 0.787 121.978 121.223 -0.053 0.000 3.133 69 L HA -0.064 4.248 4.340 -0.046 0.000 0.697 69 L C -1.991 174.822 176.870 -0.096 0.000 1.093 69 L CA -0.092 54.718 54.840 -0.051 0.000 1.305 69 L CB -1.116 40.931 42.059 -0.019 0.000 1.841 69 L HN 0.453 8.652 8.230 -0.052 0.000 0.896 70 P HA 0.127 4.280 4.420 -0.445 0.000 0.312 70 P C -1.499 175.673 177.300 -0.213 0.000 1.307 70 P CA -0.299 62.592 63.100 -0.349 0.000 0.738 70 P CB 0.541 32.002 31.700 -0.398 0.000 1.422 71 Y N -4.885 115.418 120.300 0.005 0.000 2.722 71 Y HA 0.271 4.824 4.550 0.006 0.000 0.314 71 Y C -1.183 174.719 175.900 0.004 0.000 1.008 71 Y CA -2.724 55.379 58.100 0.005 0.000 1.294 71 Y CB -0.945 37.517 38.460 0.004 0.000 1.231 71 Y HN -0.236 7.331 8.280 -1.189 0.000 0.558 72 E N 2.027 122.329 120.200 0.171 0.000 2.521 72 E HA -0.146 4.308 4.350 0.174 0.000 0.270 72 E C -1.145 175.528 176.600 0.123 0.000 1.082 72 E CA -0.208 56.273 56.400 0.136 0.000 0.997 72 E CB 0.009 29.742 29.700 0.054 0.000 0.990 72 E HN -0.168 8.164 8.360 0.048 0.057 0.458 73 P HA -0.109 4.345 4.420 0.056 0.000 0.217 73 P C -0.611 176.713 177.300 0.041 0.000 1.154 73 P CA 0.672 63.806 63.100 0.057 0.000 0.841 73 P CB 0.469 32.195 31.700 0.042 0.000 0.788 74 K N -3.517 116.905 120.400 0.037 0.000 5.226 74 K HA -0.328 4.006 4.320 0.024 0.000 0.572 74 K C -0.458 176.154 176.600 0.020 0.000 2.579 74 K CA 0.606 56.909 56.287 0.027 0.000 2.030 74 K CB -0.516 32.000 32.500 0.027 0.000 2.527 74 K HN -0.247 8.027 8.250 0.040 0.000 0.150 75 L N -0.345 120.888 121.223 0.016 0.000 3.472 75 L HA -0.291 4.056 4.340 0.011 0.000 0.596 75 L C -0.478 176.399 176.870 0.012 0.000 1.310 75 L CA 0.989 55.837 54.840 0.013 0.000 0.966 75 L CB 0.040 42.106 42.059 0.012 0.000 1.626 75 L HN 0.109 8.348 8.230 0.015 0.000 0.865 76 K N 0.000 120.407 120.400 0.012 0.000 2.780 76 K HA 0.000 4.327 4.320 0.011 0.000 0.191 76 K CA 0.000 56.294 56.287 0.011 0.000 0.838 76 K CB 0.000 32.505 32.500 0.008 0.000 1.064 76 K HN 0.000 8.257 8.250 0.012 0.000 0.543