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 2e5z_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTSA LAPVAAIIPP PPDVQPVIDK LAEYVARNGL KFETSVRAKN DATA SEQUENCE DQRFEFLQPW HQYNAYYEFK KQFFLQKEGG DSMQAVSAPE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N -0.978 114.721 115.700 -0.002 0.000 3.265 2 S HA 0.103 4.572 4.470 -0.002 0.000 0.259 2 S C -0.646 173.953 174.600 -0.003 0.000 1.089 2 S CA 0.119 58.317 58.200 -0.002 0.000 0.811 2 S CB 1.111 64.311 63.200 -0.001 0.000 0.858 2 S HN 0.019 8.327 8.310 -0.003 0.000 0.452 3 S N 1.148 116.846 115.700 -0.003 0.000 3.385 3 S HA -0.107 4.360 4.470 -0.005 0.000 0.613 3 S C -1.237 173.361 174.600 -0.003 0.000 0.653 3 S CA 0.023 58.220 58.200 -0.005 0.000 1.401 3 S CB 0.257 63.453 63.200 -0.008 0.000 1.031 3 S HN -0.277 8.031 8.310 -0.003 0.000 0.883 4 G N 3.313 112.112 108.800 -0.002 0.000 2.565 4 G HA2 -0.191 3.770 3.960 0.001 0.000 0.229 4 G HA3 -0.191 3.770 3.960 0.000 0.000 0.229 4 G C -1.123 173.779 174.900 0.003 0.000 1.242 4 G CA -0.670 44.430 45.100 0.001 0.000 1.055 4 G HN -0.120 8.169 8.290 -0.002 0.000 0.604 5 S N 1.574 117.276 115.700 0.004 0.000 2.707 5 S HA 0.207 4.680 4.470 0.005 0.000 0.303 5 S C -0.062 174.543 174.600 0.009 0.000 1.132 5 S CA -0.149 58.054 58.200 0.005 0.000 1.046 5 S CB 0.789 63.991 63.200 0.003 0.000 1.004 5 S HN -0.334 7.979 8.310 0.004 0.000 0.483 6 S N 4.921 120.627 115.700 0.010 0.000 3.578 6 S HA -0.209 4.269 4.470 0.013 0.000 0.449 6 S C 0.250 174.862 174.600 0.020 0.000 0.853 6 S CA 0.663 58.871 58.200 0.014 0.000 1.348 6 S CB 0.002 63.209 63.200 0.012 0.000 0.907 6 S HN 0.269 8.584 8.310 0.008 0.000 0.627 7 G N 0.479 109.291 108.800 0.019 0.000 4.084 7 G HA2 0.212 4.188 3.960 0.027 0.000 0.293 7 G HA3 0.212 4.183 3.960 0.018 0.000 0.293 7 G C -1.376 173.542 174.900 0.029 0.000 1.303 7 G CA -0.305 44.809 45.100 0.023 0.000 1.289 7 G HN 0.192 8.492 8.290 0.016 0.000 0.609 8 T N -0.994 113.581 114.554 0.035 0.000 3.193 8 T HA 0.071 4.446 4.350 0.041 0.000 0.332 8 T C -1.045 173.684 174.700 0.049 0.000 1.208 8 T CA -0.939 61.184 62.100 0.039 0.000 1.080 8 T CB 2.015 70.901 68.868 0.030 0.000 1.180 8 T HN -0.843 7.344 8.240 0.035 0.074 0.469 9 S N 2.959 118.696 115.700 0.061 0.000 2.638 9 S HA 0.303 4.817 4.470 0.074 0.000 0.298 9 S C -0.692 173.947 174.600 0.064 0.000 1.111 9 S CA -0.070 58.177 58.200 0.077 0.000 1.027 9 S CB 1.193 64.461 63.200 0.114 0.000 1.064 9 S HN 0.149 8.494 8.310 0.059 0.000 0.525 10 A N 2.685 125.543 122.820 0.063 0.000 2.239 10 A HA 0.276 4.621 4.320 0.042 0.000 0.303 10 A C -1.150 176.469 177.584 0.059 0.000 1.114 10 A CA -0.509 51.558 52.037 0.050 0.000 0.871 10 A CB 0.516 19.537 19.000 0.036 0.000 1.201 10 A HN 0.152 8.344 8.150 0.070 0.000 0.506 11 L N 0.364 121.616 121.223 0.047 0.000 2.325 11 L HA 0.128 4.502 4.340 0.056 0.000 0.284 11 L C -0.836 176.066 176.870 0.052 0.000 1.089 11 L CA -0.079 54.791 54.840 0.049 0.000 0.836 11 L CB -0.186 41.895 42.059 0.037 0.000 1.184 11 L HN 0.019 8.272 8.230 0.038 0.000 0.444 12 A N 7.699 130.560 122.820 0.068 0.000 2.330 12 A HA 0.558 4.911 4.320 0.056 0.000 0.329 12 A C -2.540 175.081 177.584 0.062 0.000 1.135 12 A CA -2.311 49.769 52.037 0.071 0.000 0.817 12 A CB 0.611 19.677 19.000 0.111 0.000 1.269 12 A HN 0.406 8.603 8.150 0.077 0.000 0.469 13 P HA 0.032 4.474 4.420 0.037 0.000 0.267 13 P C -1.542 175.787 177.300 0.047 0.000 1.328 13 P CA 0.149 63.274 63.100 0.042 0.000 0.990 13 P CB -0.824 30.896 31.700 0.032 0.000 1.168 14 V N 3.470 123.412 119.914 0.047 0.000 2.686 14 V HA 0.235 4.381 4.120 0.044 0.000 0.306 14 V C -1.685 174.433 176.094 0.040 0.000 1.065 14 V CA -0.297 62.032 62.300 0.048 0.000 0.894 14 V CB 2.217 34.077 31.823 0.062 0.000 1.004 14 V HN -0.090 8.127 8.190 0.045 0.000 0.424 15 A N 7.687 130.528 122.820 0.035 0.000 2.605 15 A HA 0.213 4.551 4.320 0.031 0.000 0.294 15 A C -1.601 175.997 177.584 0.024 0.000 1.062 15 A CA -0.270 51.784 52.037 0.028 0.000 0.682 15 A CB 0.699 19.712 19.000 0.021 0.000 1.278 15 A HN -0.040 8.130 8.150 0.034 0.000 0.410 16 A N 0.061 122.892 122.820 0.017 0.000 5.100 16 A HA -0.219 4.097 4.320 -0.007 0.000 0.533 16 A C -1.587 176.011 177.584 0.023 0.000 1.142 16 A CA 0.325 52.367 52.037 0.007 0.000 0.463 16 A CB -0.224 18.777 19.000 0.002 0.000 3.021 16 A HN 0.136 8.296 8.150 0.016 0.000 0.487 17 I N -0.946 119.632 120.570 0.014 0.000 2.460 17 I HA 0.093 4.321 4.170 0.095 0.000 0.298 17 I C -0.154 176.002 176.117 0.066 0.000 0.989 17 I CA -0.720 60.615 61.300 0.059 0.000 1.173 17 I CB 1.222 39.246 38.000 0.040 0.000 1.338 17 I HN -0.096 8.105 8.210 -0.016 0.000 0.456 18 I N 5.610 126.245 120.570 0.108 0.000 2.404 18 I HA 0.306 4.506 4.170 0.050 0.000 0.293 18 I C -2.082 174.084 176.117 0.081 0.000 0.992 18 I CA -3.886 57.464 61.300 0.082 0.000 1.149 18 I CB 1.306 39.347 38.000 0.069 0.000 1.315 18 I HN 0.097 8.400 8.210 0.155 0.000 0.446 19 P HA 0.145 4.479 4.420 -0.143 0.000 0.268 19 P C -2.232 175.030 177.300 -0.063 0.000 1.282 19 P CA -1.756 61.308 63.100 -0.060 0.000 0.880 19 P CB -0.883 30.797 31.700 -0.034 0.000 0.971 20 P HA 0.110 4.584 4.420 0.089 0.000 0.273 20 P C -1.748 175.430 177.300 -0.203 0.000 1.250 20 P CA -1.762 61.226 63.100 -0.186 0.000 0.793 20 P CB -0.754 30.602 31.700 -0.573 0.000 1.011 21 P HA 0.223 4.594 4.420 -0.082 0.000 0.273 21 P C -0.897 176.309 177.300 -0.157 0.000 1.250 21 P CA -1.726 61.300 63.100 -0.122 0.000 0.793 21 P CB -0.896 30.756 31.700 -0.078 0.000 1.011 22 P HA 0.135 4.659 4.420 -0.102 -0.165 0.230 22 P C -0.896 176.347 177.300 -0.094 0.000 1.158 22 P CA 1.606 64.651 63.100 -0.093 0.000 0.769 22 P CB 0.171 31.837 31.700 -0.058 0.000 0.807 23 D N -3.588 116.752 120.400 -0.100 0.000 2.271 23 D HA -0.058 4.539 4.640 -0.071 0.000 0.206 23 D C 0.377 176.598 176.300 -0.132 0.000 0.967 23 D CA 1.034 54.980 54.000 -0.091 0.000 0.867 23 D CB 0.359 41.120 40.800 -0.064 0.000 0.960 23 D HN 0.202 8.450 8.370 -0.100 0.062 0.509 24 V N -1.015 118.773 119.914 -0.210 0.000 3.523 24 V HA -0.017 3.952 4.120 -0.252 0.000 0.255 24 V C 1.072 176.953 176.094 -0.355 0.000 1.226 24 V CA 1.357 63.466 62.300 -0.318 0.000 1.092 24 V CB 1.248 32.768 31.823 -0.505 0.000 0.817 24 V HN -0.738 7.214 8.190 -0.215 0.108 0.458 25 Q N 1.083 120.705 119.800 -0.297 0.000 2.014 25 Q HA -0.264 3.859 4.340 -0.361 0.000 0.207 25 Q C -1.040 174.888 176.000 -0.121 0.000 0.993 25 Q CA 5.901 61.554 55.803 -0.250 0.000 0.850 25 Q CB -1.655 26.968 28.738 -0.191 0.000 0.916 25 Q HN 0.188 8.300 8.270 -0.262 0.000 0.417 26 P HA -0.041 4.492 4.420 0.014 -0.105 0.226 26 P C 0.573 177.849 177.300 -0.040 0.000 1.153 26 P CA 2.174 65.256 63.100 -0.030 0.000 0.777 26 P CB -0.418 31.265 31.700 -0.027 0.000 0.794 27 V N -1.581 118.267 119.914 -0.111 0.000 2.788 27 V HA -0.187 3.915 4.120 -0.031 0.000 0.251 27 V C 1.481 177.464 176.094 -0.185 0.000 1.068 27 V CA 3.111 65.345 62.300 -0.110 0.000 1.090 27 V CB -0.314 31.429 31.823 -0.133 0.000 0.710 27 V HN -0.833 7.074 8.190 -0.159 0.188 0.467 28 I N -0.404 119.979 120.570 -0.311 0.000 2.731 28 I HA -0.397 3.411 4.170 -0.604 0.000 0.260 28 I C 1.254 177.433 176.117 0.104 0.000 1.138 28 I CA 3.354 64.453 61.300 -0.335 0.000 1.461 28 I CB 0.047 37.834 38.000 -0.356 0.000 1.128 28 I HN -0.238 7.679 8.210 -0.264 0.134 0.438 29 D N 0.695 121.188 120.400 0.155 0.000 2.117 29 D HA -0.294 4.579 4.640 0.387 0.000 0.198 29 D C 1.983 178.392 176.300 0.181 0.000 0.982 29 D CA 3.549 57.712 54.000 0.272 0.000 0.828 29 D CB -0.731 40.226 40.800 0.261 0.000 0.967 29 D HN -0.162 8.257 8.370 0.081 0.000 0.464 30 K N -0.437 120.025 120.400 0.103 0.000 2.113 30 K HA -0.329 4.003 4.320 0.020 0.000 0.208 30 K C 2.038 178.690 176.600 0.086 0.000 1.047 30 K CA 3.112 59.436 56.287 0.062 0.000 0.928 30 K CB -0.226 32.311 32.500 0.060 0.000 0.716 30 K HN -0.777 7.524 8.250 0.085 0.000 0.446 31 L N -2.215 119.104 121.223 0.159 0.000 2.072 31 L HA -0.236 4.184 4.340 0.134 0.000 0.205 31 L C 1.126 178.176 176.870 0.300 0.000 1.079 31 L CA 2.422 57.392 54.840 0.216 0.000 0.752 31 L CB -0.389 41.828 42.059 0.263 0.000 0.906 31 L HN -0.585 7.733 8.230 0.165 0.011 0.436 32 A N -0.127 122.926 122.820 0.388 0.000 1.859 32 A HA -0.452 4.135 4.320 0.444 0.000 0.217 32 A C 1.733 179.324 177.584 0.012 0.000 1.198 32 A CA 3.492 55.743 52.037 0.357 0.000 0.629 32 A CB -1.222 18.068 19.000 0.483 0.000 0.830 32 A HN -0.324 7.982 8.150 0.387 0.076 0.446 33 E N -2.061 117.808 120.200 -0.551 0.000 2.204 33 E HA -0.354 3.267 4.350 -1.215 0.000 0.195 33 E C 2.209 178.587 176.600 -0.370 0.000 0.990 33 E CA 2.832 58.635 56.400 -0.996 0.000 0.821 33 E CB -0.140 28.780 29.700 -1.300 0.000 0.750 33 E HN -0.364 7.709 8.360 -0.478 0.000 0.477 34 Y N 0.346 120.472 120.300 -0.290 0.000 2.184 34 Y HA -0.291 4.084 4.550 -0.292 0.000 0.290 34 Y C 2.086 177.826 175.900 -0.267 0.000 1.129 34 Y CA 3.862 61.790 58.100 -0.288 0.000 1.144 34 Y CB 0.410 38.680 38.460 -0.318 0.000 0.995 34 Y HN -0.788 7.346 8.280 -0.003 0.144 0.513 35 V N -1.712 118.240 119.914 0.062 0.000 2.667 35 V HA -0.441 3.722 4.120 0.071 0.000 0.252 35 V C 1.143 177.251 176.094 0.023 0.000 1.065 35 V CA 3.564 65.920 62.300 0.092 0.000 1.083 35 V CB -0.326 31.650 31.823 0.254 0.000 0.692 35 V HN 0.357 8.636 8.190 0.148 0.000 0.468 36 A N -2.796 120.016 122.820 -0.013 0.000 2.014 36 A HA -0.231 4.094 4.320 0.010 0.000 0.218 36 A C 1.798 179.341 177.584 -0.068 0.000 1.163 36 A CA 2.596 54.625 52.037 -0.014 0.000 0.652 36 A CB -0.362 18.668 19.000 0.051 0.000 0.808 36 A HN -0.070 7.948 8.150 -0.025 0.117 0.449 37 R N -2.601 117.811 120.500 -0.148 0.000 2.074 37 R HA -0.028 4.235 4.340 -0.128 0.000 0.218 37 R C 1.713 177.909 176.300 -0.173 0.000 1.137 37 R CA 1.284 57.277 56.100 -0.179 0.000 0.998 37 R CB 0.285 30.423 30.300 -0.269 0.000 0.895 37 R HN -0.697 7.334 8.270 -0.190 0.125 0.442 38 N N -1.778 116.779 118.700 -0.238 0.000 2.028 38 N HA -0.145 4.496 4.740 -0.164 0.000 0.194 38 N C 0.129 175.616 175.510 -0.039 0.000 1.050 38 N CA 2.017 54.967 53.050 -0.167 0.000 0.848 38 N CB 1.388 39.736 38.487 -0.232 0.000 1.038 38 N HN 0.024 8.205 8.380 -0.332 0.000 0.423 39 G N -4.106 104.701 108.800 0.011 0.000 2.337 39 G HA2 -0.128 3.849 3.960 0.028 0.000 0.310 39 G HA3 -0.128 3.864 3.960 0.054 0.000 0.310 39 G C -0.457 174.514 174.900 0.119 0.000 1.534 39 G CA -0.762 44.370 45.100 0.054 0.000 0.982 39 G HN -0.933 7.356 8.290 -0.001 0.000 0.672 40 L N 1.813 123.093 121.223 0.095 0.000 2.187 40 L HA -0.421 4.004 4.340 0.141 0.000 0.213 40 L C 1.439 178.385 176.870 0.126 0.000 1.100 40 L CA 2.621 57.529 54.840 0.113 0.000 0.765 40 L CB -0.139 41.964 42.059 0.073 0.000 0.904 40 L HN 0.340 8.608 8.230 0.063 0.000 0.437 41 K N -2.211 118.256 120.400 0.111 0.000 2.160 41 K HA -0.369 3.986 4.320 0.058 0.000 0.206 41 K C 2.174 178.840 176.600 0.109 0.000 1.047 41 K CA 2.703 59.044 56.287 0.090 0.000 0.930 41 K CB -0.783 31.764 32.500 0.078 0.000 0.720 41 K HN -0.390 7.884 8.250 0.097 0.035 0.450 42 F N 0.263 120.232 119.950 0.030 0.000 2.186 42 F HA -0.349 4.185 4.527 0.013 0.000 0.299 42 F C 1.070 176.864 175.800 -0.011 0.000 1.090 42 F CA 3.209 61.224 58.000 0.025 0.000 1.307 42 F CB 0.360 39.408 39.000 0.081 0.000 1.019 42 F HN -0.001 8.341 8.300 0.311 0.145 0.489 43 E N -1.339 118.973 120.200 0.186 0.000 2.160 43 E HA -0.443 3.957 4.350 0.083 0.000 0.195 43 E C 1.974 178.543 176.600 -0.053 0.000 0.991 43 E CA 3.504 59.957 56.400 0.089 0.000 0.810 43 E CB -0.326 29.480 29.700 0.178 0.000 0.742 43 E HN -0.265 8.154 8.360 0.265 0.099 0.466 44 T N 0.034 114.558 114.554 -0.050 0.000 2.951 44 T HA -0.248 4.073 4.350 -0.048 0.000 0.268 44 T C 2.017 176.628 174.700 -0.149 0.000 1.073 44 T CA 3.296 65.353 62.100 -0.071 0.000 1.134 44 T CB -0.344 68.502 68.868 -0.036 0.000 0.884 44 T HN -0.678 7.430 8.240 -0.006 0.129 0.479 45 S N 2.395 117.937 115.700 -0.263 0.000 2.348 45 S HA -0.182 4.149 4.470 -0.231 0.000 0.219 45 S C 1.545 175.909 174.600 -0.392 0.000 1.033 45 S CA 2.960 60.952 58.200 -0.346 0.000 0.974 45 S CB 0.071 62.961 63.200 -0.516 0.000 0.868 45 S HN -0.424 7.566 8.310 -0.285 0.149 0.459 46 V N 2.034 121.613 119.914 -0.557 0.000 2.392 46 V HA -0.481 3.272 4.120 -0.611 0.000 0.249 46 V C 1.025 176.903 176.094 -0.360 0.000 1.059 46 V CA 3.571 65.516 62.300 -0.592 0.000 1.051 46 V CB -0.091 31.260 31.823 -0.787 0.000 0.658 46 V HN -0.327 7.462 8.190 -0.669 0.000 0.455 47 R N -1.242 119.109 120.500 -0.248 0.000 2.092 47 R HA -0.307 3.949 4.340 -0.140 0.000 0.231 47 R C 1.953 178.200 176.300 -0.089 0.000 1.119 47 R CA 2.912 58.929 56.100 -0.138 0.000 0.970 47 R CB -0.306 29.944 30.300 -0.084 0.000 0.864 47 R HN -0.594 7.511 8.270 -0.249 0.016 0.440 48 A N -1.316 121.441 122.820 -0.104 0.000 2.019 48 A HA -0.165 4.130 4.320 -0.041 0.000 0.219 48 A C 0.725 178.280 177.584 -0.050 0.000 1.164 48 A CA 2.058 54.055 52.037 -0.068 0.000 0.644 48 A CB -0.602 18.350 19.000 -0.080 0.000 0.805 48 A HN -0.260 7.693 8.150 -0.144 0.111 0.449 49 K N -4.532 115.829 120.400 -0.065 0.000 2.062 49 K HA -0.254 4.059 4.320 -0.013 0.000 0.205 49 K C 0.550 177.164 176.600 0.022 0.000 1.051 49 K CA 0.783 57.061 56.287 -0.014 0.000 0.941 49 K CB 0.197 32.704 32.500 0.011 0.000 0.719 49 K HN -0.677 7.362 8.250 -0.116 0.141 0.440 50 N N -2.037 116.677 118.700 0.023 0.000 2.725 50 N HA -0.355 4.411 4.740 0.044 0.000 0.251 50 N C -1.992 173.558 175.510 0.066 0.000 1.031 50 N CA 0.697 53.777 53.050 0.050 0.000 0.720 50 N CB -1.347 37.174 38.487 0.055 0.000 0.930 50 N HN -0.442 7.931 8.380 -0.012 0.000 0.543 51 D N -3.251 117.201 120.400 0.087 0.000 2.312 51 D HA 0.035 4.697 4.640 0.036 0.000 0.248 51 D C 1.271 177.568 176.300 -0.005 0.000 1.086 51 D CA -0.306 53.721 54.000 0.044 0.000 0.948 51 D CB 1.504 42.330 40.800 0.044 0.000 1.162 51 D HN -0.238 8.214 8.370 0.143 0.004 0.446 52 Q N 1.485 121.275 119.800 -0.016 0.000 2.197 52 Q HA -0.354 4.020 4.340 0.057 0.000 0.207 52 Q C 1.647 177.600 176.000 -0.078 0.000 0.984 52 Q CA 3.472 59.273 55.803 -0.003 0.000 0.869 52 Q CB 0.095 28.838 28.738 0.008 0.000 0.906 52 Q HN 0.534 8.798 8.270 -0.011 0.000 0.426 53 R N -3.606 116.763 120.500 -0.219 0.000 2.148 53 R HA -0.189 4.032 4.340 -0.198 0.000 0.223 53 R C 0.685 176.652 176.300 -0.554 0.000 1.088 53 R CA 1.971 57.840 56.100 -0.385 0.000 0.985 53 R CB 0.337 30.272 30.300 -0.609 0.000 0.880 53 R HN -0.143 7.978 8.270 -0.215 0.019 0.451 54 F N -2.192 117.578 119.950 -0.299 0.000 2.848 54 F HA 0.248 4.041 4.527 -1.224 0.000 0.321 54 F C -0.919 174.480 175.800 -0.668 0.000 1.281 54 F CA -2.595 54.999 58.000 -0.677 0.000 1.209 54 F CB -0.820 37.929 39.000 -0.418 0.000 1.152 54 F HN -0.456 7.516 8.300 -0.279 0.161 0.521 55 E N 1.180 121.097 120.200 -0.471 0.000 2.216 55 E HA -0.209 4.087 4.350 -0.089 0.000 0.192 55 E C 1.283 177.547 176.600 -0.560 0.000 0.973 55 E CA 2.017 58.276 56.400 -0.234 0.000 0.851 55 E CB -0.042 29.733 29.700 0.126 0.000 0.804 55 E HN -0.503 7.513 8.360 -0.470 0.062 0.477 56 F N -3.435 116.186 119.950 -0.549 0.000 2.250 56 F HA -0.213 3.418 4.527 -1.493 0.000 0.301 56 F C 0.855 176.458 175.800 -0.329 0.000 1.077 56 F CA 1.088 58.674 58.000 -0.690 0.000 1.348 56 F CB -1.230 37.579 39.000 -0.319 0.000 1.040 56 F HN -0.216 7.595 8.300 -0.816 0.000 0.509 57 L N -4.236 116.685 121.223 -0.504 0.000 2.201 57 L HA -0.292 4.014 4.340 -0.056 0.000 0.212 57 L C 0.542 177.322 176.870 -0.151 0.000 1.105 57 L CA 1.013 55.701 54.840 -0.252 0.000 0.775 57 L CB -0.249 41.571 42.059 -0.398 0.000 0.913 57 L HN -0.437 7.084 8.230 -1.119 0.037 0.440 58 Q N -2.356 117.295 119.800 -0.247 0.000 2.428 58 Q HA -0.109 4.179 4.340 -0.087 0.000 0.276 58 Q C -0.821 175.036 176.000 -0.237 0.000 1.059 58 Q CA -0.685 54.972 55.803 -0.242 0.000 0.923 58 Q CB -0.224 28.240 28.738 -0.457 0.000 1.283 58 Q HN -0.540 7.367 8.270 -0.336 0.160 0.447 59 P HA -0.028 4.412 4.420 0.033 0.000 0.215 59 P C -0.038 177.272 177.300 0.017 0.000 1.157 59 P CA 1.774 64.884 63.100 0.017 0.000 0.859 59 P CB 0.261 32.026 31.700 0.109 0.000 0.786 60 W N -3.657 117.696 121.300 0.087 0.000 2.342 60 W HA -0.323 4.360 4.660 0.038 0.000 0.297 60 W C -0.813 175.740 176.519 0.056 0.000 1.213 60 W CA 0.667 58.041 57.345 0.049 0.000 1.251 60 W CB -1.472 27.995 29.460 0.013 0.000 1.136 60 W HN -0.365 7.954 8.180 0.231 0.000 0.526 61 H N -0.099 118.408 119.070 -0.939 0.000 3.016 61 H HA -0.174 3.939 4.556 -0.739 0.000 0.345 61 H C 0.765 175.932 175.328 -0.268 0.000 1.066 61 H CA 1.795 57.353 56.048 -0.815 0.000 1.390 61 H CB 1.785 30.974 29.762 -0.954 0.000 1.344 61 H HN -0.315 7.045 8.280 -1.511 0.013 0.605 62 Q N 3.493 123.281 119.800 -0.020 0.000 2.163 62 Q HA -0.124 4.231 4.340 0.024 0.000 0.198 62 Q C 1.743 177.794 176.000 0.086 0.000 0.954 62 Q CA 2.148 57.941 55.803 -0.016 0.000 0.851 62 Q CB 0.194 28.855 28.738 -0.128 0.000 0.928 62 Q HN 0.433 8.644 8.270 -0.098 0.000 0.459 63 Y N 0.654 121.085 120.300 0.219 0.000 2.315 63 Y HA -0.318 4.311 4.550 0.133 0.000 0.288 63 Y C 1.840 177.859 175.900 0.199 0.000 1.154 63 Y CA 2.185 60.374 58.100 0.148 0.000 1.229 63 Y CB -1.135 37.355 38.460 0.049 0.000 0.980 63 Y HN -0.722 7.583 8.280 0.041 0.000 0.540 64 N N -0.360 118.522 118.700 0.303 0.000 2.137 64 N HA -0.502 4.516 4.740 0.387 -0.046 0.190 64 N C 1.244 176.938 175.510 0.307 0.000 1.017 64 N CA 3.204 56.433 53.050 0.297 0.000 0.859 64 N CB -0.150 38.435 38.487 0.164 0.000 1.002 64 N HN 0.070 8.548 8.380 0.226 0.038 0.428 65 A N -1.110 121.855 122.820 0.242 0.000 1.908 65 A HA -0.283 4.133 4.320 0.160 0.000 0.218 65 A C 1.870 179.598 177.584 0.241 0.000 1.181 65 A CA 2.846 55.003 52.037 0.198 0.000 0.627 65 A CB -0.886 18.204 19.000 0.149 0.000 0.818 65 A HN -0.152 8.006 8.150 0.216 0.122 0.445 66 Y N -0.354 120.059 120.300 0.188 0.000 2.200 66 Y HA -0.423 4.224 4.550 0.163 0.000 0.290 66 Y C 1.252 177.302 175.900 0.249 0.000 1.137 66 Y CA 3.456 61.671 58.100 0.193 0.000 1.163 66 Y CB 0.177 38.734 38.460 0.160 0.000 0.988 66 Y HN -0.678 7.770 8.280 0.431 0.091 0.518 67 Y N 0.389 120.814 120.300 0.208 0.000 2.151 67 Y HA -0.536 4.065 4.550 0.084 0.000 0.284 67 Y C 1.654 177.596 175.900 0.071 0.000 1.166 67 Y CA 2.631 60.807 58.100 0.127 0.000 1.163 67 Y CB -0.421 38.172 38.460 0.222 0.000 0.974 67 Y HN -0.274 8.332 8.280 0.543 0.000 0.511 68 E N -2.212 117.976 120.200 -0.020 0.000 2.160 68 E HA -0.456 3.734 4.350 -0.265 0.000 0.195 68 E C 2.470 179.022 176.600 -0.080 0.000 0.991 68 E CA 3.299 59.636 56.400 -0.106 0.000 0.810 68 E CB -0.504 29.219 29.700 0.039 0.000 0.742 68 E HN -0.328 8.136 8.360 0.184 0.006 0.466 69 F N 0.853 120.667 119.950 -0.227 0.000 2.163 69 F HA -0.180 4.251 4.527 -0.160 0.000 0.297 69 F C 1.634 177.271 175.800 -0.272 0.000 1.094 69 F CA 2.441 60.291 58.000 -0.249 0.000 1.290 69 F CB 0.157 38.960 39.000 -0.328 0.000 1.017 69 F HN -0.345 7.851 8.300 0.057 0.138 0.483 70 K N -0.992 119.154 120.400 -0.423 0.000 2.057 70 K HA -0.373 3.588 4.320 -0.598 0.000 0.206 70 K C 2.287 178.800 176.600 -0.145 0.000 1.050 70 K CA 2.277 58.344 56.287 -0.366 0.000 0.935 70 K CB -0.860 31.573 32.500 -0.112 0.000 0.715 70 K HN -0.464 7.495 8.250 -0.353 0.079 0.439 71 K N -0.198 120.063 120.400 -0.232 0.000 2.074 71 K HA -0.367 3.944 4.320 -0.016 0.000 0.209 71 K C 2.739 179.283 176.600 -0.092 0.000 1.048 71 K CA 3.475 59.658 56.287 -0.174 0.000 0.926 71 K CB -0.272 31.985 32.500 -0.405 0.000 0.713 71 K HN 0.064 8.077 8.250 -0.395 0.000 0.444 72 Q N -1.614 118.095 119.800 -0.151 0.000 2.123 72 Q HA -0.292 3.993 4.340 -0.092 0.000 0.199 72 Q C 2.076 177.976 176.000 -0.167 0.000 0.966 72 Q CA 2.886 58.612 55.803 -0.128 0.000 0.845 72 Q CB 0.084 28.761 28.738 -0.103 0.000 0.907 72 Q HN -0.742 7.406 8.270 -0.195 0.006 0.439 73 F N 2.220 121.897 119.950 -0.456 0.000 2.010 73 F HA -0.463 3.777 4.527 -0.478 0.000 0.296 73 F C 1.517 177.086 175.800 -0.386 0.000 1.146 73 F CA 4.096 61.763 58.000 -0.556 0.000 1.181 73 F CB -0.048 38.416 39.000 -0.894 0.000 0.965 73 F HN -0.404 7.644 8.300 -0.281 0.084 0.480 74 F N -3.972 115.906 119.950 -0.120 0.000 2.192 74 F HA -0.453 3.900 4.527 -0.290 0.000 0.301 74 F C 2.377 178.055 175.800 -0.204 0.000 1.079 74 F CA 4.106 62.001 58.000 -0.176 0.000 1.303 74 F CB -0.883 38.099 39.000 -0.030 0.000 1.024 74 F HN -0.394 7.780 8.300 -0.211 0.000 0.494 75 L N -1.206 120.011 121.223 -0.010 0.000 1.973 75 L HA -0.464 3.864 4.340 -0.020 0.000 0.208 75 L C 2.587 179.392 176.870 -0.109 0.000 1.073 75 L CA 2.984 57.795 54.840 -0.048 0.000 0.746 75 L CB -0.310 41.721 42.059 -0.047 0.000 0.891 75 L HN -0.562 7.554 8.230 -0.005 0.110 0.433 76 Q N -1.665 118.039 119.800 -0.159 0.000 2.170 76 Q HA -0.319 4.009 4.340 -0.118 -0.059 0.203 76 Q C 2.731 178.601 176.000 -0.217 0.000 0.976 76 Q CA 2.555 58.257 55.803 -0.168 0.000 0.858 76 Q CB -0.583 28.054 28.738 -0.169 0.000 0.907 76 Q HN 0.388 8.558 8.270 -0.167 0.000 0.433 77 K N 0.001 120.199 120.400 -0.337 0.000 2.152 77 K HA -0.204 3.897 4.320 -0.366 0.000 0.206 77 K C 1.041 177.527 176.600 -0.191 0.000 1.048 77 K CA 2.478 58.548 56.287 -0.362 0.000 0.933 77 K CB -0.014 32.149 32.500 -0.562 0.000 0.721 77 K HN 0.252 8.238 8.250 -0.401 0.023 0.447 78 E N -3.125 116.994 120.200 -0.134 0.000 2.685 78 E HA 0.122 4.422 4.350 -0.083 0.000 0.208 78 E C -1.264 175.292 176.600 -0.073 0.000 0.996 78 E CA -1.631 54.718 56.400 -0.085 0.000 1.054 78 E CB 0.827 30.491 29.700 -0.060 0.000 1.075 78 E HN -0.577 7.563 8.360 -0.138 0.137 0.460 79 G N -1.074 107.677 108.800 -0.083 0.000 2.451 79 G HA2 -0.016 3.909 3.960 -0.058 0.000 0.083 79 G HA3 -0.016 3.911 3.960 -0.055 0.000 0.083 79 G C -1.381 173.478 174.900 -0.068 0.000 1.107 79 G CA -0.026 45.035 45.100 -0.065 0.000 1.117 79 G HN -0.373 7.677 8.290 -0.105 0.177 0.454 80 G N -0.099 108.668 108.800 -0.055 0.000 2.940 80 G HA2 -0.239 3.695 3.960 -0.043 0.000 0.273 80 G HA3 -0.239 3.684 3.960 -0.062 0.000 0.273 80 G C -0.524 174.353 174.900 -0.039 0.000 1.030 80 G CA -0.413 44.656 45.100 -0.050 0.000 1.066 80 G HN -0.058 8.204 8.290 -0.047 0.000 0.466 81 D N 2.278 122.660 120.400 -0.030 0.000 2.363 81 D HA 0.202 4.827 4.640 -0.025 0.000 0.240 81 D C 0.484 176.772 176.300 -0.020 0.000 1.236 81 D CA -0.115 53.871 54.000 -0.023 0.000 0.927 81 D CB 1.145 41.934 40.800 -0.018 0.000 1.150 81 D HN 0.000 8.353 8.370 -0.028 0.000 0.458 82 S N -0.271 115.419 115.700 -0.017 0.000 2.438 82 S HA 0.010 4.472 4.470 -0.014 0.000 0.220 82 S C 0.067 174.662 174.600 -0.009 0.000 1.045 82 S CA 0.387 58.579 58.200 -0.013 0.000 0.940 82 S CB 0.568 63.760 63.200 -0.012 0.000 0.863 82 S HN 0.146 8.446 8.310 -0.016 0.000 0.539 83 M N 1.404 120.999 119.600 -0.008 0.000 3.948 83 M HA -0.255 4.222 4.480 -0.005 0.000 0.158 83 M C -1.670 174.627 176.300 -0.004 0.000 1.516 83 M CA 0.279 55.576 55.300 -0.005 0.000 1.066 83 M CB -0.245 32.352 32.600 -0.004 0.000 1.338 83 M HN 0.014 8.298 8.290 -0.009 0.000 0.295 84 Q N 1.859 121.657 119.800 -0.004 0.000 2.337 84 Q HA -0.039 4.299 4.340 -0.002 0.000 0.270 84 Q C -0.231 175.768 176.000 -0.001 0.000 1.002 84 Q CA 0.111 55.912 55.803 -0.002 0.000 0.888 84 Q CB 1.007 29.744 28.738 -0.003 0.000 1.222 84 Q HN 0.048 8.315 8.270 -0.004 0.000 0.400 85 A N 2.453 125.273 122.820 0.000 0.000 2.301 85 A HA 0.189 4.510 4.320 0.001 0.000 0.312 85 A C -0.543 177.042 177.584 0.001 0.000 1.182 85 A CA -0.694 51.343 52.037 0.001 0.000 0.826 85 A CB 0.840 19.842 19.000 0.002 0.000 1.134 85 A HN 0.161 8.311 8.150 0.000 0.000 0.501 86 V N 2.449 122.364 119.914 0.001 0.000 2.617 86 V HA -0.079 4.042 4.120 0.001 0.000 0.304 86 V C -0.364 175.731 176.094 0.002 0.000 1.040 86 V CA 0.094 62.395 62.300 0.001 0.000 1.149 86 V CB 0.589 32.413 31.823 0.002 0.000 0.914 86 V HN 0.156 8.347 8.190 0.002 0.000 0.487 87 S N 7.529 123.230 115.700 0.001 0.000 2.576 87 S HA -0.015 4.456 4.470 0.002 0.000 0.276 87 S C -0.727 173.874 174.600 0.002 0.000 1.339 87 S CA 0.979 59.180 58.200 0.002 0.000 1.039 87 S CB 0.449 63.650 63.200 0.001 0.000 0.902 87 S HN 0.083 8.394 8.310 0.001 0.000 0.516 88 A N 4.138 126.959 122.820 0.002 0.000 3.068 88 A HA 0.151 4.472 4.320 0.002 0.000 0.269 88 A C -2.104 175.481 177.584 0.003 0.000 1.259 88 A CA -1.296 50.742 52.037 0.002 0.000 0.938 88 A CB 0.222 19.223 19.000 0.003 0.000 1.433 88 A HN 0.094 8.245 8.150 0.002 0.000 0.664 89 P HA 0.255 4.677 4.420 0.003 0.000 0.282 89 P C -0.242 177.060 177.300 0.002 0.000 1.286 89 P CA -0.468 62.633 63.100 0.002 0.000 0.777 89 P CB 0.746 32.448 31.700 0.002 0.000 1.184 90 E N 0.000 120.201 120.200 0.002 0.000 2.725 90 E HA 0.000 4.351 4.350 0.002 0.000 0.291 90 E CA 0.000 56.401 56.400 0.002 0.000 0.976 90 E CB 0.000 29.701 29.700 0.003 0.000 0.812 90 E HN 0.000 8.361 8.360 0.002 0.000 0.440