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 2yuk_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGNAQ RSTLKWEKEE ALGEMATVAP VLYTNINFPN LKEEFPDWTT DATA SEQUENCE RVKQIAKLWR KASSQERAPY VQKARDNRAA LRINKVQMSN 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 S N 1.371 117.072 115.700 0.002 0.000 2.681 2 S HA 0.536 5.007 4.470 0.001 0.000 0.270 2 S C -0.050 174.551 174.600 0.001 0.000 1.209 2 S CA -0.412 57.789 58.200 0.001 0.000 0.988 2 S CB 2.114 65.315 63.200 0.001 0.000 1.006 2 S HN 0.615 8.926 8.310 0.002 0.000 0.558 3 S N -0.651 115.049 115.700 0.001 0.000 2.759 3 S HA 0.228 4.699 4.470 0.001 0.000 0.310 3 S C 0.042 174.642 174.600 0.001 0.000 1.123 3 S CA -0.510 57.691 58.200 0.001 0.000 0.959 3 S CB 2.190 65.390 63.200 0.001 0.000 1.172 3 S HN 0.232 8.542 8.310 0.000 0.000 0.539 4 G N 1.363 110.163 108.800 0.001 0.000 2.317 4 G HA2 -0.124 3.837 3.960 0.000 0.000 0.196 4 G HA3 -0.124 3.837 3.960 0.001 0.000 0.196 4 G C -1.318 173.583 174.900 0.001 0.000 1.255 4 G CA -0.461 44.639 45.100 0.001 0.000 1.243 4 G HN 0.262 8.552 8.290 0.001 0.000 0.535 5 S N 2.228 117.929 115.700 0.002 0.000 2.482 5 S HA 0.160 4.631 4.470 0.002 0.000 0.303 5 S C 0.153 174.755 174.600 0.004 0.000 1.091 5 S CA -0.808 57.393 58.200 0.002 0.000 1.057 5 S CB 1.463 64.665 63.200 0.002 0.000 1.031 5 S HN -0.033 8.278 8.310 0.002 0.000 0.485 6 S N 5.351 121.053 115.700 0.004 0.000 2.931 6 S HA -0.182 4.291 4.470 0.005 0.000 0.342 6 S C 0.529 175.133 174.600 0.007 0.000 1.220 6 S CA 0.826 59.029 58.200 0.005 0.000 1.045 6 S CB 0.246 63.450 63.200 0.006 0.000 0.758 6 S HN 0.287 8.600 8.310 0.004 0.000 0.508 7 G N 1.780 110.585 108.800 0.007 0.000 2.134 7 G HA2 -0.333 3.632 3.960 0.008 0.000 0.253 7 G HA3 -0.333 3.633 3.960 0.010 0.000 0.253 7 G C -0.427 174.479 174.900 0.011 0.000 0.960 7 G CA 0.338 45.444 45.100 0.009 0.000 0.922 7 G HN 0.226 8.520 8.290 0.007 0.000 0.394 8 N N 2.853 121.560 118.700 0.012 0.000 2.332 8 N HA -0.353 4.393 4.740 0.010 0.000 0.274 8 N C -0.160 175.360 175.510 0.017 0.000 1.351 8 N CA 1.323 54.380 53.050 0.013 0.000 0.875 8 N CB 0.206 38.701 38.487 0.013 0.000 1.140 8 N HN 0.109 8.495 8.380 0.010 0.000 0.489 9 A N 6.497 129.327 122.820 0.016 0.000 2.923 9 A HA 0.168 4.502 4.320 0.023 0.000 0.306 9 A C -0.945 176.651 177.584 0.019 0.000 1.542 9 A CA 0.012 52.060 52.037 0.019 0.000 1.225 9 A CB -0.712 18.297 19.000 0.016 0.000 1.147 9 A HN 0.451 8.609 8.150 0.012 0.000 0.542 10 Q N 3.053 122.868 119.800 0.024 0.000 2.597 10 Q HA -0.024 4.327 4.340 0.019 0.000 0.227 10 Q C -1.908 174.110 176.000 0.030 0.000 0.803 10 Q CA 0.395 56.210 55.803 0.020 0.000 1.030 10 Q CB 1.641 30.384 28.738 0.009 0.000 1.559 10 Q HN -0.087 8.201 8.270 0.030 0.000 0.481 11 R N 3.959 124.483 120.500 0.040 0.000 2.316 11 R HA 0.051 4.456 4.340 0.108 0.000 0.314 11 R C -0.342 175.952 176.300 -0.009 0.000 1.069 11 R CA 0.300 56.441 56.100 0.069 0.000 0.959 11 R CB 0.205 30.572 30.300 0.111 0.000 0.987 11 R HN 0.374 8.666 8.270 0.037 0.000 0.446 12 S N 2.188 117.857 115.700 -0.052 0.000 2.570 12 S HA 0.221 4.536 4.470 -0.257 0.000 0.270 12 S C 0.331 174.727 174.600 -0.340 0.000 1.149 12 S CA -0.683 57.403 58.200 -0.190 0.000 0.837 12 S CB 3.698 66.841 63.200 -0.095 0.000 1.124 12 S HN -0.182 8.147 8.310 0.033 0.000 0.465 13 T N 0.952 115.239 114.554 -0.445 0.000 2.897 13 T HA -0.249 3.652 4.350 -0.748 0.000 0.271 13 T C 1.331 176.078 174.700 0.078 0.000 1.084 13 T CA 2.794 64.694 62.100 -0.334 0.000 1.123 13 T CB 0.050 68.791 68.868 -0.212 0.000 0.865 13 T HN 0.335 8.341 8.240 -0.390 0.000 0.496 14 L N -1.840 119.394 121.223 0.020 0.000 2.191 14 L HA -0.273 4.109 4.340 0.071 0.000 0.212 14 L C 1.402 178.299 176.870 0.045 0.000 1.103 14 L CA 2.476 57.343 54.840 0.045 0.000 0.769 14 L CB -0.698 41.368 42.059 0.012 0.000 0.908 14 L HN -0.325 7.829 8.230 -0.050 0.046 0.438 15 K N -1.324 119.132 120.400 0.095 0.000 2.099 15 K HA -0.161 4.197 4.320 0.064 0.000 0.203 15 K C 2.106 178.840 176.600 0.224 0.000 1.047 15 K CA 2.439 58.809 56.287 0.138 0.000 0.963 15 K CB 0.393 32.998 32.500 0.174 0.000 0.759 15 K HN -0.360 7.791 8.250 0.073 0.142 0.451 16 W N -0.368 120.944 121.300 0.019 0.000 2.290 16 W HA -0.401 4.264 4.660 0.009 0.000 0.323 16 W C 1.913 178.323 176.519 -0.182 0.000 1.260 16 W CA 2.539 59.907 57.345 0.039 0.000 1.266 16 W CB -1.045 28.588 29.460 0.289 0.000 1.149 16 W HN -0.513 8.020 8.180 0.587 0.000 0.482 17 E N -1.916 118.156 120.200 -0.214 0.000 2.147 17 E HA -0.466 3.014 4.350 -1.450 0.000 0.199 17 E C 2.304 178.676 176.600 -0.380 0.000 1.005 17 E CA 3.161 59.078 56.400 -0.805 0.000 0.810 17 E CB -0.461 28.716 29.700 -0.872 0.000 0.736 17 E HN -0.588 7.786 8.360 0.021 -0.001 0.460 18 K N -1.928 118.365 120.400 -0.178 0.000 1.991 18 K HA -0.221 4.021 4.320 -0.130 0.000 0.207 18 K C 2.866 179.414 176.600 -0.086 0.000 1.045 18 K CA 2.841 59.061 56.287 -0.111 0.000 0.937 18 K CB 0.020 32.487 32.500 -0.055 0.000 0.720 18 K HN 0.005 8.048 8.250 -0.112 0.140 0.438 19 E N -1.300 118.866 120.200 -0.057 0.000 2.267 19 E HA -0.291 4.028 4.350 -0.052 0.000 0.197 19 E C 2.224 178.782 176.600 -0.070 0.000 0.998 19 E CA 1.712 58.075 56.400 -0.062 0.000 0.830 19 E CB -1.357 28.294 29.700 -0.083 0.000 0.751 19 E HN -0.522 7.823 8.360 -0.026 0.000 0.491 20 E N -1.788 118.360 120.200 -0.087 0.000 2.153 20 E HA -0.277 4.057 4.350 -0.028 0.000 0.194 20 E C 1.907 178.476 176.600 -0.051 0.000 0.988 20 E CA 2.473 58.834 56.400 -0.065 0.000 0.811 20 E CB -0.272 29.355 29.700 -0.123 0.000 0.746 20 E HN 0.068 8.223 8.360 -0.113 0.137 0.466 21 A N -1.727 121.051 122.820 -0.070 0.000 1.970 21 A HA -0.171 4.127 4.320 -0.037 0.000 0.216 21 A C 1.848 179.414 177.584 -0.030 0.000 1.170 21 A CA 2.212 54.221 52.037 -0.048 0.000 0.645 21 A CB -0.174 18.791 19.000 -0.058 0.000 0.816 21 A HN -0.209 7.746 8.150 -0.093 0.139 0.447 22 L N -4.696 116.508 121.223 -0.033 0.000 2.465 22 L HA -0.198 4.131 4.340 -0.018 0.000 0.224 22 L C 1.214 178.076 176.870 -0.014 0.000 1.145 22 L CA 0.010 54.837 54.840 -0.023 0.000 0.834 22 L CB -0.595 41.448 42.059 -0.026 0.000 0.944 22 L HN -0.900 7.173 8.230 -0.043 0.131 0.451 23 G N -2.318 106.474 108.800 -0.013 0.000 2.665 23 G HA2 -0.554 3.582 3.960 0.004 0.000 0.326 23 G HA3 -0.554 3.409 3.960 0.005 0.000 0.326 23 G C 1.117 176.018 174.900 0.001 0.000 1.231 23 G CA 1.784 46.884 45.100 -0.001 0.000 0.992 23 G HN -0.851 7.255 8.290 -0.020 0.172 0.549 24 E N 3.108 123.314 120.200 0.011 0.000 2.333 24 E HA -0.252 4.119 4.350 0.035 0.000 0.198 24 E C 0.447 177.057 176.600 0.017 0.000 1.007 24 E CA 2.017 58.430 56.400 0.022 0.000 0.845 24 E CB -0.453 29.261 29.700 0.023 0.000 0.766 24 E HN 0.284 8.650 8.360 0.010 0.000 0.507 25 M N -4.112 115.489 119.600 0.003 0.000 2.495 25 M HA 0.019 4.501 4.480 0.003 0.000 0.237 25 M C -0.382 175.909 176.300 -0.014 0.000 1.131 25 M CA -1.331 53.967 55.300 -0.003 0.000 1.032 25 M CB -0.252 32.344 32.600 -0.006 0.000 1.513 25 M HN -0.146 7.970 8.290 -0.000 0.174 0.488 26 A N -0.535 122.270 122.820 -0.024 0.000 2.573 26 A HA -0.196 4.089 4.320 -0.058 0.000 0.250 26 A C 0.781 178.330 177.584 -0.058 0.000 1.049 26 A CA 0.717 52.720 52.037 -0.056 0.000 0.767 26 A CB 0.609 19.557 19.000 -0.087 0.000 0.965 26 A HN -0.205 7.734 8.150 -0.016 0.202 0.514 27 T N 0.713 115.230 114.554 -0.061 0.000 3.317 27 T HA -0.137 4.327 4.350 -0.032 -0.133 0.250 27 T C -1.099 173.551 174.700 -0.084 0.000 1.106 27 T CA 0.900 62.970 62.100 -0.049 0.000 0.986 27 T CB 0.013 68.865 68.868 -0.027 0.000 1.010 27 T HN -0.179 8.198 8.240 -0.060 -0.173 0.560 28 V N -2.165 117.652 119.914 -0.161 0.000 2.960 28 V HA 0.111 4.109 4.120 -0.202 0.000 0.315 28 V C -0.843 175.057 176.094 -0.324 0.000 1.087 28 V CA -2.295 59.836 62.300 -0.281 0.000 0.982 28 V CB 3.053 34.564 31.823 -0.520 0.000 1.039 28 V HN -0.751 7.217 8.190 -0.160 0.126 0.437 29 A N 1.829 124.389 122.820 -0.432 0.000 1.840 29 A HA 0.264 4.769 4.320 -0.118 -0.255 0.214 29 A C -0.187 176.781 177.584 -1.027 0.000 1.198 29 A CA 2.759 54.489 52.037 -0.511 0.000 0.608 29 A CB -2.198 16.526 19.000 -0.459 0.000 0.839 29 A HN 0.401 8.299 8.150 -0.419 0.000 0.443 30 P HA -0.095 3.648 4.420 -1.128 0.000 0.214 30 P C 0.836 177.722 177.300 -0.690 0.000 1.162 30 P CA 2.501 64.773 63.100 -1.380 0.000 0.874 30 P CB -0.616 30.157 31.700 -1.546 0.000 0.784 31 V N -2.869 116.499 119.914 -0.910 0.000 2.828 31 V HA -0.231 3.646 4.120 -0.405 0.000 0.260 31 V C 2.535 178.478 176.094 -0.251 0.000 1.101 31 V CA 3.167 65.134 62.300 -0.555 0.000 1.123 31 V CB -0.860 30.579 31.823 -0.639 0.000 0.704 31 V HN 0.180 7.597 8.190 -1.289 0.000 0.493 32 L N -0.038 121.052 121.223 -0.223 0.000 2.189 32 L HA 0.050 4.363 4.340 -0.045 0.000 0.199 32 L C 0.760 177.641 176.870 0.018 0.000 1.074 32 L CA 1.667 56.476 54.840 -0.052 0.000 0.783 32 L CB -0.054 42.012 42.059 0.012 0.000 0.955 32 L HN -0.894 6.951 8.230 -0.351 0.175 0.460 33 Y N -0.338 119.890 120.300 -0.120 0.000 2.062 33 Y HA -0.621 3.578 4.550 -0.584 0.000 0.276 33 Y C 1.596 177.455 175.900 -0.068 0.000 1.189 33 Y CA 4.210 62.147 58.100 -0.272 0.000 1.130 33 Y CB 0.043 38.414 38.460 -0.149 0.000 0.959 33 Y HN 0.025 8.353 8.280 0.081 0.000 0.499 34 T N -3.104 111.555 114.554 0.175 0.000 2.684 34 T HA -0.555 3.999 4.350 0.340 0.000 0.267 34 T C 2.502 177.264 174.700 0.104 0.000 1.036 34 T CA 4.063 66.279 62.100 0.193 0.000 1.148 34 T CB -0.662 68.298 68.868 0.153 0.000 0.863 34 T HN -0.246 8.151 8.240 0.263 0.000 0.436 35 N N 1.952 120.679 118.700 0.046 0.000 2.184 35 N HA -0.308 4.472 4.740 0.067 0.000 0.190 35 N C 1.731 177.250 175.510 0.014 0.000 1.011 35 N CA 3.040 56.113 53.050 0.038 0.000 0.867 35 N CB -0.571 37.925 38.487 0.015 0.000 0.993 35 N HN -0.599 7.729 8.380 0.027 0.068 0.433 36 I N -0.435 120.111 120.570 -0.039 0.000 2.594 36 I HA -0.298 3.857 4.170 -0.025 0.000 0.237 36 I C 1.137 177.164 176.117 -0.149 0.000 1.071 36 I CA 2.383 63.644 61.300 -0.064 0.000 1.427 36 I CB 0.350 38.338 38.000 -0.021 0.000 1.218 36 I HN -0.330 7.710 8.210 -0.069 0.128 0.444 37 N N -0.925 117.575 118.700 -0.333 0.000 2.061 37 N HA -0.287 4.208 4.740 -0.408 0.000 0.193 37 N C 0.428 175.667 175.510 -0.451 0.000 1.030 37 N CA 3.106 55.871 53.050 -0.475 0.000 0.856 37 N CB 0.892 38.880 38.487 -0.831 0.000 1.023 37 N HN 0.021 8.117 8.380 -0.472 0.000 0.424 38 F N -2.937 116.935 119.950 -0.131 0.000 2.319 38 F HA 0.384 4.908 4.527 -0.006 0.000 0.356 38 F C -1.256 174.547 175.800 0.004 0.000 1.100 38 F CA -2.525 55.465 58.000 -0.017 0.000 1.220 38 F CB 0.015 39.047 39.000 0.053 0.000 1.506 38 F HN -0.044 8.237 8.300 0.166 0.119 0.512 39 P HA 0.023 4.622 4.420 0.065 -0.140 0.217 39 P C 0.142 177.500 177.300 0.097 0.000 1.151 39 P CA 1.558 64.698 63.100 0.068 0.000 0.828 39 P CB 0.505 32.215 31.700 0.017 0.000 0.788 40 N N -2.903 115.864 118.700 0.111 0.000 2.383 40 N HA -0.019 4.772 4.740 0.085 0.000 0.192 40 N C 0.904 176.512 175.510 0.163 0.000 1.141 40 N CA -0.038 53.077 53.050 0.109 0.000 0.851 40 N CB -0.576 37.957 38.487 0.077 0.000 0.976 40 N HN 0.099 8.541 8.380 0.103 0.000 0.465 41 L N 0.892 122.258 121.223 0.238 0.000 1.997 41 L HA -0.537 4.029 4.340 0.377 0.000 0.227 41 L C 0.514 177.547 176.870 0.272 0.000 1.087 41 L CA 4.112 59.134 54.840 0.303 0.000 0.797 41 L CB -0.039 42.184 42.059 0.273 0.000 0.902 41 L HN -0.525 7.639 8.230 0.240 0.210 0.441 42 K N -3.796 116.731 120.400 0.211 0.000 2.097 42 K HA -0.497 4.073 4.320 0.233 -0.110 0.214 42 K C 2.135 178.820 176.600 0.142 0.000 1.052 42 K CA 2.845 59.243 56.287 0.186 0.000 0.932 42 K CB -1.230 31.348 32.500 0.131 0.000 0.716 42 K HN 0.230 8.593 8.250 0.188 0.000 0.455 43 E N -0.834 119.424 120.200 0.096 0.000 2.023 43 E HA -0.318 4.052 4.350 0.034 0.000 0.196 43 E C 2.324 178.903 176.600 -0.035 0.000 1.003 43 E CA 2.520 58.941 56.400 0.036 0.000 0.809 43 E CB -0.575 29.141 29.700 0.027 0.000 0.755 43 E HN -0.185 8.140 8.360 0.106 0.099 0.449 44 E N -2.288 117.864 120.200 -0.080 0.000 2.097 44 E HA -0.218 3.903 4.350 -0.380 0.000 0.196 44 E C 0.779 176.919 176.600 -0.766 0.000 1.000 44 E CA 1.869 58.008 56.400 -0.434 0.000 0.804 44 E CB 0.383 29.814 29.700 -0.448 0.000 0.740 44 E HN -0.558 7.815 8.360 0.022 0.000 0.454 45 F N -3.693 116.285 119.950 0.046 0.000 2.676 45 F HA 0.390 4.935 4.527 0.030 0.000 0.371 45 F C -2.396 173.447 175.800 0.072 0.000 1.141 45 F CA -2.591 55.434 58.000 0.041 0.000 1.133 45 F CB 0.257 39.267 39.000 0.016 0.000 1.376 45 F HN -0.195 8.203 8.300 0.180 0.010 0.491 46 P HA -0.073 4.528 4.420 0.148 -0.091 0.216 46 P C -0.729 176.680 177.300 0.182 0.000 1.153 46 P CA 0.924 64.113 63.100 0.148 0.000 0.844 46 P CB 0.548 32.300 31.700 0.086 0.000 0.787 47 D N -0.972 119.531 120.400 0.171 0.000 2.346 47 D HA -0.042 4.701 4.640 0.172 0.000 0.260 47 D C 0.652 177.082 176.300 0.217 0.000 1.252 47 D CA 0.586 54.688 54.000 0.170 0.000 0.895 47 D CB -0.503 40.364 40.800 0.113 0.000 1.097 47 D HN -0.544 7.918 8.370 0.154 0.000 0.489 48 W N 6.985 128.318 121.300 0.055 0.000 2.301 48 W HA -0.461 4.233 4.660 0.057 0.000 0.325 48 W C 0.593 177.126 176.519 0.023 0.000 1.250 48 W CA 3.108 60.479 57.345 0.044 0.000 1.261 48 W CB 0.015 29.495 29.460 0.034 0.000 1.157 48 W HN 0.578 8.985 8.180 0.379 0.000 0.473 49 T N -3.031 111.443 114.554 -0.133 0.000 2.792 49 T HA -0.329 3.738 4.350 -0.473 0.000 0.268 49 T C 1.363 175.890 174.700 -0.290 0.000 1.059 49 T CA 3.767 65.698 62.100 -0.283 0.000 1.136 49 T CB -1.071 67.746 68.868 -0.085 0.000 0.846 49 T HN 0.033 8.358 8.240 0.141 0.000 0.489 50 T N 1.717 116.172 114.554 -0.165 0.000 3.033 50 T HA 0.025 4.285 4.350 -0.150 0.000 0.248 50 T C 0.706 175.262 174.700 -0.241 0.000 1.040 50 T CA 3.843 65.872 62.100 -0.118 0.000 1.133 50 T CB 0.585 69.494 68.868 0.068 0.000 0.895 50 T HN -0.014 8.000 8.240 -0.068 0.186 0.465 51 R N 2.782 123.173 120.500 -0.181 0.000 2.062 51 R HA -0.351 3.759 4.340 -0.383 0.000 0.231 51 R C 1.627 177.656 176.300 -0.452 0.000 1.136 51 R CA 3.561 59.529 56.100 -0.220 0.000 0.948 51 R CB -0.070 30.331 30.300 0.169 0.000 0.845 51 R HN 0.153 8.179 8.270 -0.067 0.205 0.430 52 V N -0.952 118.436 119.914 -0.877 0.000 2.317 52 V HA -0.533 3.173 4.120 -0.690 0.000 0.251 52 V C 1.018 176.846 176.094 -0.444 0.000 1.065 52 V CA 4.349 66.055 62.300 -0.989 0.000 1.049 52 V CB 0.181 30.972 31.823 -1.719 0.000 0.651 52 V HN 0.356 7.763 8.190 -1.121 0.111 0.450 53 K N -3.087 117.039 120.400 -0.455 0.000 2.103 53 K HA -0.407 3.763 4.320 -0.251 0.000 0.207 53 K C 2.196 178.619 176.600 -0.295 0.000 1.048 53 K CA 3.594 59.694 56.287 -0.312 0.000 0.930 53 K CB -0.674 31.655 32.500 -0.284 0.000 0.716 53 K HN 0.010 7.934 8.250 -0.532 0.007 0.444 54 Q N -2.141 117.381 119.800 -0.464 0.000 2.167 54 Q HA -0.228 3.834 4.340 -0.463 0.000 0.202 54 Q C 2.486 178.300 176.000 -0.310 0.000 0.970 54 Q CA 2.580 58.058 55.803 -0.542 0.000 0.855 54 Q CB -0.463 27.618 28.738 -1.094 0.000 0.911 54 Q HN -0.123 7.691 8.270 -0.557 0.122 0.438 55 I N -1.139 119.322 120.570 -0.182 0.000 2.315 55 I HA -0.447 3.691 4.170 -0.053 0.000 0.248 55 I C 1.729 177.894 176.117 0.080 0.000 1.117 55 I CA 3.272 64.557 61.300 -0.024 0.000 1.404 55 I CB -0.539 37.504 38.000 0.071 0.000 1.071 55 I HN -0.754 7.195 8.210 -0.216 0.131 0.419 56 A N -0.409 122.479 122.820 0.113 0.000 1.840 56 A HA -0.284 4.212 4.320 0.294 0.000 0.214 56 A C 1.356 179.007 177.584 0.112 0.000 1.198 56 A CA 3.392 55.535 52.037 0.177 0.000 0.608 56 A CB -0.731 18.333 19.000 0.108 0.000 0.839 56 A HN -0.489 7.580 8.150 0.043 0.107 0.443 57 K N -1.211 119.190 120.400 0.001 0.000 2.044 57 K HA -0.367 3.948 4.320 -0.008 0.000 0.210 57 K C 2.353 178.940 176.600 -0.022 0.000 1.049 57 K CA 3.091 59.363 56.287 -0.025 0.000 0.927 57 K CB -0.499 31.957 32.500 -0.073 0.000 0.713 57 K HN -0.524 7.698 8.250 -0.046 0.000 0.443 58 L N -1.699 119.500 121.223 -0.041 0.000 2.083 58 L HA -0.277 4.056 4.340 -0.012 0.000 0.209 58 L C 2.057 178.884 176.870 -0.072 0.000 1.083 58 L CA 2.783 57.608 54.840 -0.025 0.000 0.752 58 L CB -0.317 41.711 42.059 -0.050 0.000 0.899 58 L HN -0.440 7.743 8.230 -0.079 0.000 0.433 59 W N -0.470 120.697 121.300 -0.222 0.000 2.355 59 W HA -0.422 3.902 4.660 -0.560 0.000 0.309 59 W C 1.489 177.877 176.519 -0.219 0.000 1.206 59 W CA 3.099 60.263 57.345 -0.303 0.000 1.284 59 W CB 0.300 29.657 29.460 -0.171 0.000 1.145 59 W HN -0.472 7.716 8.180 0.174 0.097 0.502 60 R N -1.753 118.702 120.500 -0.075 0.000 2.096 60 R HA -0.444 3.761 4.340 -0.224 0.000 0.235 60 R C 2.635 178.813 176.300 -0.202 0.000 1.127 60 R CA 3.087 59.099 56.100 -0.146 0.000 0.968 60 R CB -0.165 30.128 30.300 -0.013 0.000 0.861 60 R HN 0.201 8.536 8.270 0.107 0.000 0.440 61 K N -0.669 119.636 120.400 -0.159 0.000 2.063 61 K HA -0.286 3.980 4.320 -0.091 0.000 0.208 61 K C 0.547 177.035 176.600 -0.186 0.000 1.048 61 K CA 2.188 58.400 56.287 -0.126 0.000 0.928 61 K CB 0.001 32.465 32.500 -0.061 0.000 0.713 61 K HN -0.403 7.762 8.250 -0.120 0.013 0.442 62 A N -1.543 121.080 122.820 -0.328 0.000 2.466 62 A HA -0.066 4.216 4.320 -0.213 -0.090 0.238 62 A C -1.192 176.188 177.584 -0.341 0.000 1.074 62 A CA 0.149 51.967 52.037 -0.365 0.000 0.774 62 A CB 1.131 19.746 19.000 -0.641 0.000 1.015 62 A HN -0.566 7.334 8.150 -0.408 0.005 0.498 63 S N -0.044 115.522 115.700 -0.223 0.000 2.632 63 S HA 0.169 4.531 4.470 -0.179 0.000 0.271 63 S C 1.675 176.160 174.600 -0.191 0.000 1.260 63 S CA -1.111 56.985 58.200 -0.174 0.000 1.010 63 S CB 1.718 64.862 63.200 -0.094 0.000 0.965 63 S HN -0.390 7.979 8.310 -0.164 -0.157 0.534 64 S N 5.325 120.935 115.700 -0.151 0.000 2.372 64 S HA -0.368 4.008 4.470 -0.158 0.000 0.227 64 S C 1.559 176.117 174.600 -0.070 0.000 1.044 64 S CA 4.095 62.227 58.200 -0.115 0.000 1.050 64 S CB -0.299 62.864 63.200 -0.062 0.000 0.901 64 S HN 0.607 8.840 8.310 -0.128 0.000 0.447 65 Q N -0.629 119.141 119.800 -0.049 0.000 2.234 65 Q HA -0.190 4.141 4.340 -0.015 0.000 0.206 65 Q C 1.473 177.469 176.000 -0.007 0.000 0.980 65 Q CA 2.394 58.184 55.803 -0.022 0.000 0.869 65 Q CB -0.588 28.140 28.738 -0.018 0.000 0.912 65 Q HN -0.106 8.131 8.270 -0.054 0.001 0.436 66 E N 0.391 120.582 120.200 -0.015 0.000 2.122 66 E HA -0.160 4.247 4.350 0.094 0.000 0.190 66 E C 1.800 178.499 176.600 0.164 0.000 0.977 66 E CA 1.796 58.235 56.400 0.065 0.000 0.820 66 E CB 0.438 30.157 29.700 0.033 0.000 0.770 66 E HN 0.025 8.167 8.360 -0.061 0.182 0.462 67 R N -1.525 118.977 120.500 0.004 0.000 2.236 67 R HA -0.194 4.395 4.340 0.415 0.000 0.208 67 R C 1.723 178.133 176.300 0.183 0.000 1.036 67 R CA 1.953 58.110 56.100 0.094 0.000 1.001 67 R CB -0.328 29.766 30.300 -0.342 0.000 0.896 67 R HN -0.281 7.824 8.270 -0.123 0.091 0.464 68 A N 0.876 123.738 122.820 0.070 0.000 1.894 68 A HA -0.237 4.117 4.320 0.057 0.000 0.220 68 A C -0.892 176.716 177.584 0.039 0.000 1.237 68 A CA 4.543 56.608 52.037 0.046 0.000 0.660 68 A CB -2.663 16.341 19.000 0.007 0.000 0.835 68 A HN 0.360 8.381 8.150 0.031 0.147 0.461 69 P HA -0.110 4.263 4.420 -0.079 0.000 0.214 69 P C 1.290 178.550 177.300 -0.067 0.000 1.162 69 P CA 2.482 65.502 63.100 -0.135 0.000 0.874 69 P CB -0.303 31.194 31.700 -0.338 0.000 0.784 70 Y N -3.530 116.877 120.300 0.179 0.000 2.465 70 Y HA -0.296 4.359 4.550 0.176 0.000 0.289 70 Y C 2.430 178.471 175.900 0.235 0.000 1.150 70 Y CA 3.661 61.910 58.100 0.247 0.000 1.293 70 Y CB -1.247 37.484 38.460 0.452 0.000 0.977 70 Y HN -0.640 7.530 8.280 -0.183 0.000 0.556 71 V N -1.092 119.027 119.914 0.341 0.000 2.535 71 V HA -0.441 3.844 4.120 0.276 0.000 0.246 71 V C 1.728 177.901 176.094 0.131 0.000 1.045 71 V CA 3.746 66.199 62.300 0.256 0.000 1.058 71 V CB -0.182 31.787 31.823 0.243 0.000 0.689 71 V HN 0.516 8.627 8.190 0.282 0.248 0.461 72 Q N -0.051 119.805 119.800 0.093 0.000 2.089 72 Q HA -0.185 4.185 4.340 0.051 0.000 0.195 72 Q C 1.704 177.728 176.000 0.041 0.000 0.963 72 Q CA 2.571 58.404 55.803 0.051 0.000 0.834 72 Q CB -0.498 28.257 28.738 0.029 0.000 0.906 72 Q HN -0.657 7.577 8.270 0.093 0.091 0.452 73 K N 0.217 120.642 120.400 0.041 0.000 2.059 73 K HA -0.435 3.896 4.320 0.017 0.000 0.212 73 K C 1.751 178.373 176.600 0.036 0.000 1.050 73 K CA 3.526 59.833 56.287 0.034 0.000 0.927 73 K CB -0.124 32.402 32.500 0.042 0.000 0.714 73 K HN 0.311 8.585 8.250 0.040 0.000 0.447 74 A N -2.970 119.878 122.820 0.047 0.000 1.917 74 A HA -0.227 4.258 4.320 0.002 -0.164 0.219 74 A C 2.638 180.225 177.584 0.005 0.000 1.182 74 A CA 2.879 54.922 52.037 0.011 0.000 0.633 74 A CB -0.559 18.430 19.000 -0.019 0.000 0.819 74 A HN -0.425 7.772 8.150 0.078 0.000 0.448 75 R N -2.681 117.829 120.500 0.017 0.000 2.066 75 R HA -0.291 4.055 4.340 0.011 0.000 0.232 75 R C 2.796 179.103 176.300 0.012 0.000 1.131 75 R CA 3.162 59.271 56.100 0.015 0.000 0.955 75 R CB -0.243 30.071 30.300 0.023 0.000 0.851 75 R HN -0.507 7.684 8.270 0.029 0.097 0.432 76 D N -0.372 120.036 120.400 0.013 0.000 2.178 76 D HA -0.199 4.446 4.640 0.008 0.000 0.201 76 D C 1.636 177.940 176.300 0.006 0.000 0.980 76 D CA 2.976 56.981 54.000 0.009 0.000 0.842 76 D CB -0.177 40.628 40.800 0.008 0.000 0.948 76 D HN 0.015 8.396 8.370 0.017 0.000 0.472 77 N N -1.081 117.623 118.700 0.006 0.000 2.223 77 N HA -0.285 4.457 4.740 0.003 0.000 0.185 77 N C 1.905 177.415 175.510 -0.000 0.000 1.016 77 N CA 2.674 55.726 53.050 0.003 0.000 0.863 77 N CB -0.111 38.377 38.487 0.001 0.000 0.983 77 N HN 0.297 8.470 8.380 0.009 0.212 0.429 78 R N -1.420 119.080 120.500 0.001 0.000 2.115 78 R HA -0.350 3.989 4.340 -0.002 0.000 0.230 78 R C 1.507 177.808 176.300 0.002 0.000 1.111 78 R CA 3.030 59.130 56.100 0.001 0.000 0.976 78 R CB -0.217 30.085 30.300 0.003 0.000 0.870 78 R HN -0.511 7.626 8.270 0.002 0.135 0.445 79 A N -0.918 121.904 122.820 0.003 0.000 1.872 79 A HA -0.107 4.215 4.320 0.003 0.000 0.214 79 A C 1.635 179.220 177.584 0.002 0.000 1.187 79 A CA 2.564 54.603 52.037 0.003 0.000 0.614 79 A CB -0.805 18.197 19.000 0.004 0.000 0.826 79 A HN -0.567 7.457 8.150 0.004 0.129 0.442 80 A N -1.387 121.434 122.820 0.001 0.000 1.940 80 A HA -0.432 3.888 4.320 0.001 0.000 0.221 80 A C 2.021 179.605 177.584 -0.000 0.000 1.190 80 A CA 3.033 55.071 52.037 0.000 0.000 0.647 80 A CB -1.002 17.999 19.000 0.000 0.000 0.821 80 A HN -0.482 7.669 8.150 0.002 0.000 0.457 81 L N -2.801 118.421 121.223 -0.001 0.000 1.955 81 L HA -0.434 3.904 4.340 -0.002 0.000 0.213 81 L C 2.323 179.192 176.870 -0.001 0.000 1.072 81 L CA 2.818 57.657 54.840 -0.002 0.000 0.755 81 L CB -0.839 41.219 42.059 -0.002 0.000 0.888 81 L HN -0.569 7.647 8.230 -0.001 0.014 0.432 82 R N -3.641 116.859 120.500 -0.000 0.000 2.096 82 R HA -0.351 3.989 4.340 0.000 0.000 0.240 82 R C 1.860 178.160 176.300 0.000 0.000 1.139 82 R CA 2.586 58.686 56.100 0.000 0.000 0.952 82 R CB -0.613 29.688 30.300 0.001 0.000 0.854 82 R HN -0.471 7.799 8.270 0.000 0.000 0.436 83 I N -2.549 118.021 120.570 0.000 0.000 2.086 83 I HA -0.380 3.791 4.170 0.000 0.000 0.233 83 I C 0.479 176.596 176.117 -0.000 0.000 1.060 83 I CA 2.446 63.746 61.300 0.000 0.000 1.326 83 I CB 0.046 38.046 38.000 0.000 0.000 1.067 83 I HN -0.270 7.940 8.210 0.001 0.000 0.398 84 N N -0.901 117.798 118.700 -0.001 0.000 2.178 84 N HA -0.235 4.505 4.740 -0.001 0.000 0.222 84 N C -0.364 175.145 175.510 -0.001 0.000 1.350 84 N CA 1.145 54.195 53.050 -0.001 0.000 0.874 84 N CB 0.227 38.713 38.487 -0.001 0.000 1.086 84 N HN -0.236 8.058 8.380 -0.000 0.085 0.452 85 K N -3.305 117.094 120.400 -0.002 0.000 3.117 85 K HA -0.340 3.978 4.320 -0.002 0.000 0.269 85 K C -1.155 175.444 176.600 -0.002 0.000 1.098 85 K CA 0.143 56.428 56.287 -0.002 0.000 0.785 85 K CB -0.760 31.739 32.500 -0.003 0.000 1.242 85 K HN 0.158 8.407 8.250 -0.002 0.000 0.491 86 V N -0.080 119.833 119.914 -0.001 0.000 2.583 86 V HA -0.222 3.897 4.120 -0.001 0.000 0.302 86 V C -0.498 175.595 176.094 -0.001 0.000 1.033 86 V CA 1.589 63.888 62.300 -0.001 0.000 1.194 86 V CB 0.057 31.879 31.823 -0.001 0.000 0.879 86 V HN -0.258 7.921 8.190 -0.001 0.011 0.482 87 Q N 6.644 126.443 119.800 -0.001 0.000 2.379 87 Q HA 0.179 4.518 4.340 -0.001 0.000 0.278 87 Q C -1.550 174.450 176.000 -0.001 0.000 1.068 87 Q CA -1.540 54.262 55.803 -0.001 0.000 0.816 87 Q CB 2.052 30.790 28.738 -0.002 0.000 1.387 87 Q HN -0.304 7.966 8.270 -0.001 0.000 0.413 88 M N 3.431 123.030 119.600 -0.001 0.000 2.125 88 M HA 0.199 4.679 4.480 -0.001 0.000 0.321 88 M C -0.899 175.401 176.300 -0.001 0.000 0.983 88 M CA -0.238 55.062 55.300 -0.001 0.000 0.934 88 M CB 0.584 33.184 32.600 -0.001 0.000 1.542 88 M HN 0.068 8.358 8.290 -0.001 0.000 0.424 89 S N 4.957 120.656 115.700 -0.001 0.000 2.500 89 S HA 0.245 4.715 4.470 -0.001 0.000 0.301 89 S C -0.455 174.144 174.600 -0.001 0.000 1.092 89 S CA -0.265 57.934 58.200 -0.001 0.000 1.030 89 S CB 1.742 64.942 63.200 -0.001 0.000 1.031 89 S HN 0.280 8.589 8.310 -0.001 0.000 0.483 90 N N 0.000 118.700 118.700 -0.001 0.000 1.763 90 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 90 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 90 N CB 0.000 38.487 38.487 -0.001 0.000 1.341 90 N HN 0.000 8.380 8.380 -0.001 0.000 0.667