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 2kyc_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLTDILSPSD IAAALRDCQA PDSFSPKKFF QISGMSKKSS SQLKEIFRIL DATA SEQUENCE DNDQSGFIEE DELKYFLQRF ESGARVLTAS ETKTFLAAAD HDGDGKIGAE DATA SEQUENCE EFQEMVQS 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 S HA 0.000 4.423 4.470 -0.078 0.000 0.327 1 S C 0.000 174.477 174.600 -0.205 0.000 1.055 1 S CA 0.000 58.124 58.200 -0.126 0.000 1.107 1 S CB 0.000 63.127 63.200 -0.121 0.000 0.593 2 L N 2.275 123.373 121.223 -0.209 0.000 2.017 2 L HA -0.083 4.053 4.340 -0.340 0.000 0.208 2 L C -0.520 176.302 176.870 -0.080 0.000 1.073 2 L CA 2.351 57.028 54.840 -0.271 0.000 0.745 2 L CB 0.134 41.937 42.059 -0.425 0.000 0.894 2 L HN -0.147 7.975 8.230 -0.180 0.000 0.432 3 T N -8.348 106.202 114.554 -0.007 0.000 3.256 3 T HA 0.128 4.580 4.350 0.170 0.000 0.249 3 T C -0.529 174.197 174.700 0.044 0.000 0.975 3 T CA -1.963 60.194 62.100 0.095 0.000 1.011 3 T CB -0.213 68.737 68.868 0.137 0.000 1.127 3 T HN -0.587 7.625 8.240 -0.048 0.000 0.543 4 D N 3.775 124.179 120.400 0.007 0.000 2.121 4 D HA -0.168 4.476 4.640 0.007 0.000 0.209 4 D C 0.810 177.123 176.300 0.022 0.000 0.981 4 D CA 1.971 55.972 54.000 0.003 0.000 0.875 4 D CB 0.152 40.939 40.800 -0.021 0.000 1.016 4 D HN -0.696 7.594 8.370 -0.020 0.068 0.452 5 I N -1.309 119.274 120.570 0.022 0.000 2.530 5 I HA -0.246 3.941 4.170 0.027 0.000 0.257 5 I C -0.395 175.747 176.117 0.041 0.000 1.179 5 I CA 1.693 63.012 61.300 0.032 0.000 1.440 5 I CB 0.457 38.477 38.000 0.035 0.000 1.087 5 I HN 0.153 8.368 8.210 0.009 0.000 0.440 6 L N -4.485 116.773 121.223 0.058 0.000 2.343 6 L HA 0.127 4.495 4.340 0.047 0.000 0.264 6 L C -1.703 175.208 176.870 0.068 0.000 1.050 6 L CA -0.953 53.926 54.840 0.066 0.000 0.956 6 L CB 3.280 45.395 42.059 0.093 0.000 1.576 6 L HN -0.701 7.526 8.230 0.065 0.042 0.521 7 S N -3.121 112.624 115.700 0.074 0.000 2.513 7 S HA 0.497 5.005 4.470 0.064 0.000 0.299 7 S C -1.329 173.331 174.600 0.100 0.000 1.087 7 S CA -3.770 54.473 58.200 0.070 0.000 1.012 7 S CB 1.531 64.760 63.200 0.048 0.000 1.044 7 S HN -0.088 8.265 8.310 0.072 0.000 0.485 8 P HA 0.012 4.547 4.420 0.191 0.000 0.226 8 P C -0.523 176.837 177.300 0.100 0.000 1.153 8 P CA 1.277 64.454 63.100 0.127 0.000 0.777 8 P CB 0.165 31.923 31.700 0.096 0.000 0.794 9 S N -4.960 110.783 115.700 0.072 0.000 2.679 9 S HA -0.032 4.473 4.470 0.057 0.000 0.233 9 S C -0.816 173.815 174.600 0.052 0.000 0.951 9 S CA 0.610 58.843 58.200 0.055 0.000 0.973 9 S CB -0.982 62.241 63.200 0.040 0.000 0.778 9 S HN -0.129 8.165 8.310 0.065 0.055 0.477 10 D N 1.251 121.690 120.400 0.065 0.000 2.434 10 D HA 0.237 4.903 4.640 0.044 0.000 0.288 10 D C 1.241 177.590 176.300 0.081 0.000 1.083 10 D CA 1.240 55.274 54.000 0.057 0.000 0.903 10 D CB 1.502 42.328 40.800 0.044 0.000 1.476 10 D HN -0.538 7.775 8.370 0.083 0.107 0.502 11 I N 0.904 121.530 120.570 0.093 0.000 2.676 11 I HA -0.326 3.947 4.170 0.172 0.000 0.259 11 I C 0.974 177.139 176.117 0.079 0.000 1.194 11 I CA 2.768 64.116 61.300 0.080 0.000 1.473 11 I CB -0.225 37.715 38.000 -0.100 0.000 1.096 11 I HN -0.649 7.620 8.210 0.099 0.000 0.443 12 A N -1.051 121.816 122.820 0.079 0.000 2.066 12 A HA -0.284 4.072 4.320 0.059 0.000 0.218 12 A C 1.019 178.645 177.584 0.070 0.000 1.157 12 A CA 2.289 54.367 52.037 0.068 0.000 0.670 12 A CB -0.900 18.136 19.000 0.061 0.000 0.804 12 A HN 0.050 8.215 8.150 0.082 0.035 0.453 13 A N -2.381 120.484 122.820 0.075 0.000 2.125 13 A HA -0.205 4.147 4.320 0.054 0.000 0.219 13 A C 0.510 178.151 177.584 0.095 0.000 1.156 13 A CA 2.325 54.403 52.037 0.069 0.000 0.671 13 A CB -0.654 18.377 19.000 0.053 0.000 0.794 13 A HN -0.327 7.728 8.150 0.076 0.141 0.459 14 A N -4.201 118.706 122.820 0.145 0.000 2.108 14 A HA 0.060 4.486 4.320 0.177 0.000 0.206 14 A C 1.034 178.751 177.584 0.223 0.000 1.212 14 A CA 1.019 53.186 52.037 0.217 0.000 0.843 14 A CB 1.125 20.326 19.000 0.335 0.000 0.902 14 A HN -0.623 7.559 8.150 0.146 0.055 0.477 15 L N -2.483 118.817 121.223 0.127 0.000 2.376 15 L HA -0.276 4.008 4.340 -0.094 0.000 0.219 15 L C 0.631 177.501 176.870 0.000 0.000 1.133 15 L CA 2.322 57.160 54.840 -0.003 0.000 0.816 15 L CB -0.079 41.956 42.059 -0.040 0.000 0.933 15 L HN -0.611 7.597 8.230 0.118 0.093 0.449 16 R N -3.191 117.333 120.500 0.040 0.000 2.316 16 R HA 0.033 4.380 4.340 0.011 0.000 0.201 16 R C 0.973 177.299 176.300 0.043 0.000 0.888 16 R CA 1.065 57.182 56.100 0.029 0.000 1.041 16 R CB 0.527 30.843 30.300 0.026 0.000 1.115 16 R HN -0.649 7.608 8.270 0.063 0.052 0.559 17 D N -1.116 119.324 120.400 0.067 0.000 2.346 17 D HA 0.042 4.712 4.640 0.050 0.000 0.206 17 D C 0.793 177.145 176.300 0.088 0.000 1.001 17 D CA 1.864 55.905 54.000 0.068 0.000 0.871 17 D CB 1.028 41.868 40.800 0.067 0.000 0.943 17 D HN 0.194 8.514 8.370 0.083 0.100 0.518 18 C N -1.291 118.086 119.300 0.129 0.000 2.760 18 C HA 0.274 4.813 4.460 0.131 0.000 0.293 18 C C -0.338 174.733 174.990 0.135 0.000 1.383 18 C CA -1.188 57.933 59.018 0.171 0.000 1.771 18 C CB 0.228 28.156 27.740 0.315 0.000 2.353 18 C HN -0.200 7.983 8.230 0.135 0.128 0.578 19 Q N -0.274 119.565 119.800 0.065 0.000 2.297 19 Q HA -0.302 4.030 4.340 -0.014 0.000 0.208 19 Q C 0.140 176.157 176.000 0.028 0.000 0.981 19 Q CA 1.795 57.610 55.803 0.019 0.000 0.876 19 Q CB -0.155 28.585 28.738 0.004 0.000 0.921 19 Q HN -0.230 8.001 8.270 0.060 0.076 0.446 20 A N -0.684 122.165 122.820 0.047 0.000 2.475 20 A HA 0.062 4.399 4.320 0.027 0.000 0.239 20 A C -1.946 175.669 177.584 0.051 0.000 1.087 20 A CA -1.404 50.658 52.037 0.042 0.000 0.779 20 A CB -0.529 18.497 19.000 0.043 0.000 1.036 20 A HN -0.320 7.823 8.150 0.057 0.041 0.506 21 P HA -0.100 4.513 4.420 0.040 -0.169 0.271 21 P C -1.073 176.259 177.300 0.052 0.000 1.220 21 P CA -0.188 62.935 63.100 0.039 0.000 0.768 21 P CB 0.173 31.888 31.700 0.024 0.000 0.848 22 D N 1.586 122.026 120.400 0.067 0.000 2.983 22 D HA -0.319 4.369 4.640 0.080 0.000 0.225 22 D C -0.402 175.942 176.300 0.073 0.000 1.174 22 D CA 1.509 55.549 54.000 0.067 0.000 0.831 22 D CB -0.664 40.161 40.800 0.042 0.000 1.104 22 D HN 0.018 8.617 8.370 0.071 -0.186 0.421 23 S N -3.771 111.990 115.700 0.103 0.000 2.497 23 S HA -0.093 4.419 4.470 0.070 0.000 0.221 23 S C -1.234 173.455 174.600 0.149 0.000 1.037 23 S CA 1.642 59.904 58.200 0.103 0.000 0.920 23 S CB 1.608 64.866 63.200 0.097 0.000 0.800 23 S HN -0.638 7.700 8.310 0.118 0.044 0.505 24 F N 2.780 122.754 119.950 0.041 0.000 2.410 24 F HA -0.002 4.566 4.527 0.069 0.000 0.349 24 F C -2.695 173.149 175.800 0.073 0.000 1.117 24 F CA 0.210 58.243 58.000 0.055 0.000 1.104 24 F CB 1.305 40.325 39.000 0.033 0.000 1.122 24 F HN -0.735 7.740 8.300 0.291 0.000 0.483 25 S N 5.078 120.390 115.700 -0.647 0.000 2.607 25 S HA 0.523 4.796 4.470 -0.329 0.000 0.273 25 S C -1.780 172.488 174.600 -0.553 0.000 1.148 25 S CA -2.635 55.281 58.200 -0.474 0.000 0.833 25 S CB 1.880 64.957 63.200 -0.205 0.000 1.130 25 S HN -0.003 7.907 8.310 -0.666 0.000 0.470 26 P HA -0.123 4.333 4.420 0.061 0.000 0.217 26 P C -0.096 177.151 177.300 -0.088 0.000 1.151 26 P CA 1.968 64.869 63.100 -0.332 0.000 0.828 26 P CB 0.436 31.493 31.700 -1.071 0.000 0.788 27 K N -4.138 116.090 120.400 -0.287 0.000 2.708 27 K HA -0.014 3.863 4.320 -0.739 0.000 0.219 27 K C -0.327 176.283 176.600 0.017 0.000 1.068 27 K CA 0.425 56.471 56.287 -0.402 0.000 1.212 27 K CB -1.529 30.700 32.500 -0.452 0.000 0.978 27 K HN 0.075 8.116 8.250 -0.347 0.000 0.475 28 K N -0.829 119.723 120.400 0.255 0.000 2.567 28 K HA 0.036 4.560 4.320 0.339 0.000 0.199 28 K C 1.197 177.926 176.600 0.215 0.000 1.412 28 K CA 0.385 56.827 56.287 0.257 0.000 1.020 28 K CB 1.318 33.855 32.500 0.063 0.000 1.487 28 K HN -0.558 7.714 8.250 0.223 0.111 0.531 29 F N 0.526 120.485 119.950 0.015 0.000 2.615 29 F HA 0.029 4.535 4.527 -0.034 0.000 0.297 29 F C 0.429 176.241 175.800 0.019 0.000 1.124 29 F CA 0.268 58.259 58.000 -0.014 0.000 1.451 29 F CB -0.446 38.534 39.000 -0.032 0.000 1.103 29 F HN -0.571 8.023 8.300 0.490 0.000 0.569 30 F N -0.534 118.846 119.950 -0.951 0.000 2.192 30 F HA -0.230 3.586 4.527 -1.184 0.000 0.301 30 F C 1.256 176.821 175.800 -0.392 0.000 1.079 30 F CA 1.169 58.672 58.000 -0.829 0.000 1.303 30 F CB -1.321 37.367 39.000 -0.520 0.000 1.024 30 F HN -0.595 7.661 8.300 -0.008 0.039 0.494 31 Q N -2.354 116.632 119.800 -1.357 0.000 2.389 31 Q HA -0.131 3.661 4.340 -0.912 0.000 0.204 31 Q C 0.735 176.463 176.000 -0.452 0.000 0.944 31 Q CA 1.577 56.775 55.803 -1.008 0.000 0.908 31 Q CB -0.140 27.967 28.738 -1.052 0.000 1.002 31 Q HN -0.333 7.101 8.270 -1.359 0.021 0.493 32 I N -0.967 119.414 120.570 -0.316 0.000 2.368 32 I HA -0.218 3.876 4.170 -0.126 0.000 0.238 32 I C 0.716 176.781 176.117 -0.088 0.000 1.076 32 I CA 1.820 63.041 61.300 -0.131 0.000 1.397 32 I CB 0.955 38.948 38.000 -0.011 0.000 1.141 32 I HN -0.435 7.371 8.210 -0.356 0.190 0.430 33 S N -1.553 114.108 115.700 -0.065 0.000 2.363 33 S HA -0.251 4.296 4.470 0.034 -0.056 0.218 33 S C 1.075 175.640 174.600 -0.058 0.000 1.035 33 S CA 2.094 60.287 58.200 -0.012 0.000 1.043 33 S CB 1.010 64.246 63.200 0.060 0.000 0.986 33 S HN 0.084 8.346 8.310 -0.080 0.000 0.423 34 G N -1.461 107.266 108.800 -0.122 0.000 3.977 34 G HA2 -0.029 3.863 3.960 -0.113 0.000 0.224 34 G HA3 -0.029 3.904 3.960 -0.045 0.000 0.224 34 G C -1.130 173.725 174.900 -0.076 0.000 0.978 34 G CA -0.249 44.797 45.100 -0.090 0.000 1.222 34 G HN -0.688 7.480 8.290 -0.203 0.000 0.696 35 M N -0.127 119.400 119.600 -0.123 0.000 2.371 35 M HA 0.117 4.597 4.480 -0.001 0.000 0.246 35 M C 0.943 177.288 176.300 0.075 0.000 1.103 35 M CA 0.543 55.823 55.300 -0.032 0.000 1.010 35 M CB 0.259 32.808 32.600 -0.085 0.000 1.457 35 M HN 0.364 8.423 8.290 -0.224 0.097 0.486 36 S N -0.337 115.362 115.700 -0.002 0.000 2.561 36 S HA 0.026 4.733 4.470 0.395 0.000 0.225 36 S C 0.543 175.172 174.600 0.048 0.000 0.977 36 S CA 1.794 60.036 58.200 0.069 0.000 0.926 36 S CB -0.293 62.763 63.200 -0.242 0.000 0.769 36 S HN -0.139 8.025 8.310 -0.131 0.067 0.533 37 K N -1.937 118.473 120.400 0.016 0.000 2.387 37 K HA 0.115 4.445 4.320 0.017 0.000 0.203 37 K C -0.381 176.234 176.600 0.026 0.000 1.030 37 K CA -0.923 55.372 56.287 0.014 0.000 1.099 37 K CB 0.087 32.585 32.500 -0.005 0.000 0.863 37 K HN -0.270 7.912 8.250 0.001 0.068 0.529 38 K N 0.804 121.228 120.400 0.040 0.000 2.244 38 K HA -0.122 4.219 4.320 0.035 0.000 0.242 38 K C 0.104 176.726 176.600 0.036 0.000 1.082 38 K CA 0.478 56.790 56.287 0.041 0.000 0.841 38 K CB -0.061 32.471 32.500 0.053 0.000 1.129 38 K HN -0.751 7.357 8.250 0.053 0.174 0.516 39 S N -1.271 114.451 115.700 0.035 0.000 2.762 39 S HA 0.128 4.614 4.470 0.027 0.000 0.217 39 S C -1.069 173.549 174.600 0.030 0.000 0.752 39 S CA 0.510 58.727 58.200 0.029 0.000 1.029 39 S CB -0.307 62.907 63.200 0.024 0.000 1.502 39 S HN 0.028 8.362 8.310 0.039 0.000 0.510 40 S N -0.598 115.124 115.700 0.037 0.000 3.358 40 S HA -0.389 4.110 4.470 0.048 0.000 0.309 40 S C -0.634 173.989 174.600 0.038 0.000 1.247 40 S CA 1.520 59.743 58.200 0.040 0.000 0.961 40 S CB -0.373 62.847 63.200 0.033 0.000 1.074 40 S HN 0.184 8.519 8.310 0.042 0.000 0.625 41 S N -2.265 113.458 115.700 0.038 0.000 2.632 41 S HA 0.117 4.609 4.470 0.037 0.000 0.237 41 S C -0.363 174.264 174.600 0.044 0.000 1.037 41 S CA 0.061 58.284 58.200 0.037 0.000 1.009 41 S CB 0.041 63.259 63.200 0.030 0.000 0.974 41 S HN -0.113 8.166 8.310 0.038 0.054 0.544 42 Q N -2.291 117.537 119.800 0.047 0.000 2.288 42 Q HA 0.108 4.479 4.340 0.052 0.000 0.256 42 Q C 0.676 176.711 176.000 0.057 0.000 0.835 42 Q CA 0.613 56.446 55.803 0.051 0.000 0.958 42 Q CB 0.885 29.650 28.738 0.044 0.000 1.125 42 Q HN -0.243 8.055 8.270 0.047 0.000 0.513 43 L N 0.346 121.604 121.223 0.059 0.000 1.932 43 L HA -0.353 4.027 4.340 0.066 0.000 0.217 43 L C 1.647 178.551 176.870 0.057 0.000 1.077 43 L CA 3.423 58.298 54.840 0.058 0.000 0.765 43 L CB -1.277 40.817 42.059 0.058 0.000 0.888 43 L HN -0.107 8.157 8.230 0.057 0.000 0.433 44 K N -0.966 119.477 120.400 0.071 0.000 2.280 44 K HA -0.219 4.171 4.320 0.116 0.000 0.202 44 K C 0.654 177.378 176.600 0.207 0.000 1.047 44 K CA 2.388 58.746 56.287 0.117 0.000 0.942 44 K CB -0.859 31.695 32.500 0.089 0.000 0.739 44 K HN -0.149 8.138 8.250 0.062 0.000 0.457 45 E N -1.552 118.734 120.200 0.144 0.000 2.086 45 E HA -0.270 4.205 4.350 0.207 0.000 0.200 45 E C 0.936 177.621 176.600 0.141 0.000 1.012 45 E CA 2.468 58.967 56.400 0.164 0.000 0.812 45 E CB -0.173 29.578 29.700 0.085 0.000 0.743 45 E HN 0.050 8.317 8.360 0.098 0.153 0.453 46 I N -4.615 115.910 120.570 -0.073 0.000 2.876 46 I HA -0.140 3.652 4.170 -0.630 0.000 0.264 46 I C -0.123 175.392 176.117 -1.003 0.000 1.204 46 I CA 0.675 61.687 61.300 -0.480 0.000 1.485 46 I CB 0.981 38.844 38.000 -0.228 0.000 1.103 46 I HN -0.862 7.344 8.210 -0.006 0.001 0.446 47 F N -6.883 113.069 119.950 0.002 0.000 2.978 47 F HA -0.413 4.101 4.527 -0.022 0.000 0.248 47 F C -1.327 174.461 175.800 -0.020 0.000 0.994 47 F CA 0.451 58.442 58.000 -0.015 0.000 0.849 47 F CB -2.965 36.024 39.000 -0.019 0.000 0.737 47 F HN -0.829 7.363 8.300 0.062 0.145 0.800 48 R N -3.637 116.778 120.500 -0.141 0.000 2.527 48 R HA 0.250 4.546 4.340 -0.073 0.000 0.402 48 R C -1.512 174.770 176.300 -0.029 0.000 0.933 48 R CA -0.280 55.731 56.100 -0.147 0.000 1.171 48 R CB 1.727 31.824 30.300 -0.338 0.000 1.612 48 R HN 0.172 8.354 8.270 -0.126 0.012 0.546 49 I N -7.139 113.501 120.570 0.116 0.000 4.323 49 I HA 0.089 4.625 4.170 0.610 0.000 0.328 49 I C -0.514 175.783 176.117 0.301 0.000 1.310 49 I CA 0.047 61.584 61.300 0.395 0.000 1.186 49 I CB 0.597 38.835 38.000 0.397 0.000 1.130 49 I HN -0.079 8.157 8.210 0.043 0.000 0.411 50 L N -1.079 120.103 121.223 -0.068 0.000 2.187 50 L HA -0.022 3.723 4.340 -0.992 0.000 0.197 50 L C -0.684 176.312 176.870 0.211 0.000 1.090 50 L CA 0.896 55.551 54.840 -0.309 0.000 0.781 50 L CB 0.263 42.111 42.059 -0.351 0.000 0.956 50 L HN -0.389 7.825 8.230 -0.027 0.000 0.463 51 D N -7.122 113.382 120.400 0.173 0.000 2.717 51 D HA 0.075 4.880 4.640 0.275 0.000 0.223 51 D C -1.506 174.873 176.300 0.130 0.000 1.240 51 D CA -1.549 52.571 54.000 0.200 0.000 0.801 51 D CB 1.430 42.340 40.800 0.182 0.000 1.556 51 D HN -0.734 7.698 8.370 0.103 0.000 0.462 52 N N -0.503 118.260 118.700 0.106 0.000 2.455 52 N HA 0.060 4.840 4.740 0.067 0.000 0.258 52 N C -1.311 174.231 175.510 0.052 0.000 1.158 52 N CA -0.093 52.993 53.050 0.060 0.000 0.893 52 N CB -0.141 38.356 38.487 0.018 0.000 1.173 52 N HN 0.315 8.772 8.380 0.127 0.000 0.503 53 D N -0.858 119.579 120.400 0.062 0.000 2.412 53 D HA 0.080 4.737 4.640 0.028 0.000 0.298 53 D C -0.800 175.516 176.300 0.026 0.000 1.136 53 D CA 0.906 54.931 54.000 0.042 0.000 0.988 53 D CB 1.247 42.080 40.800 0.054 0.000 1.712 53 D HN -0.578 7.739 8.370 0.079 0.101 0.503 54 Q N -2.549 117.270 119.800 0.032 0.000 2.461 54 Q HA -0.342 4.078 4.340 0.001 -0.080 0.273 54 Q C 0.152 176.135 176.000 -0.027 0.000 1.163 54 Q CA 1.110 56.913 55.803 0.000 0.000 0.929 54 Q CB -1.637 27.094 28.738 -0.011 0.000 1.334 54 Q HN -0.077 8.482 8.270 0.055 -0.255 0.499 55 S N -2.937 112.754 115.700 -0.015 0.000 2.492 55 S HA 0.006 4.458 4.470 -0.031 0.000 0.218 55 S C 0.256 174.816 174.600 -0.066 0.000 1.016 55 S CA 0.599 58.785 58.200 -0.023 0.000 0.916 55 S CB 0.949 64.156 63.200 0.013 0.000 0.791 55 S HN 0.223 8.518 8.310 0.009 0.020 0.513 56 G N 0.667 109.395 108.800 -0.121 0.000 4.432 56 G HA2 -0.053 3.658 3.960 -0.414 0.000 0.158 56 G HA3 -0.053 3.698 3.960 -0.348 0.000 0.158 56 G C -2.114 172.431 174.900 -0.590 0.000 1.637 56 G CA 0.260 45.132 45.100 -0.380 0.000 0.900 56 G HN 0.026 8.274 8.290 -0.068 0.000 0.292 57 F N 0.007 119.984 119.950 0.045 0.000 2.746 57 F HA 1.049 5.822 4.527 0.066 -0.206 0.378 57 F C -1.202 174.647 175.800 0.081 0.000 1.165 57 F CA -1.822 56.213 58.000 0.059 0.000 1.089 57 F CB 3.345 42.370 39.000 0.041 0.000 1.439 57 F HN -0.409 7.985 8.300 0.157 0.000 0.516 58 I N -2.964 117.803 120.570 0.329 0.000 2.785 58 I HA 0.287 4.585 4.170 0.213 0.000 0.302 58 I C -1.611 174.624 176.117 0.197 0.000 1.069 58 I CA -1.106 60.340 61.300 0.243 0.000 1.045 58 I CB 3.345 41.511 38.000 0.276 0.000 1.236 58 I HN 0.003 8.444 8.210 0.386 0.000 0.429 59 E N 1.000 121.300 120.200 0.167 0.000 2.433 59 E HA 0.153 4.572 4.350 0.115 0.000 0.273 59 E C 0.052 176.729 176.600 0.128 0.000 0.950 59 E CA -2.586 53.890 56.400 0.127 0.000 0.796 59 E CB 3.220 32.980 29.700 0.099 0.000 1.330 59 E HN -0.177 8.287 8.360 0.172 0.000 0.455 60 E N 1.277 121.539 120.200 0.104 0.000 2.267 60 E HA -0.393 4.019 4.350 0.103 0.000 0.197 60 E C 0.715 177.381 176.600 0.109 0.000 0.998 60 E CA 2.896 59.355 56.400 0.098 0.000 0.830 60 E CB -0.382 29.364 29.700 0.076 0.000 0.751 60 E HN 0.502 8.916 8.360 0.089 0.000 0.491 61 D N -0.921 119.545 120.400 0.110 0.000 2.371 61 D HA -0.081 4.648 4.640 0.148 0.000 0.221 61 D C 0.452 176.837 176.300 0.142 0.000 0.986 61 D CA 1.285 55.359 54.000 0.122 0.000 0.899 61 D CB -0.300 40.550 40.800 0.083 0.000 0.902 61 D HN 0.073 8.454 8.370 0.098 0.049 0.530 62 E N -2.778 117.509 120.200 0.145 0.000 2.624 62 E HA 0.193 4.632 4.350 0.149 0.000 0.210 62 E C -0.457 176.258 176.600 0.190 0.000 0.997 62 E CA -1.009 55.489 56.400 0.162 0.000 0.999 62 E CB 0.750 30.545 29.700 0.159 0.000 1.040 62 E HN -0.058 8.183 8.360 0.139 0.202 0.469 63 L N -2.089 119.219 121.223 0.141 0.000 2.586 63 L HA 0.213 4.544 4.340 -0.015 0.000 0.204 63 L C 1.000 177.877 176.870 0.011 0.000 1.053 63 L CA 1.229 56.073 54.840 0.006 0.000 0.856 63 L CB 0.729 42.746 42.059 -0.069 0.000 1.192 63 L HN -0.492 7.665 8.230 0.148 0.161 0.484 64 K N -0.642 119.783 120.400 0.042 0.000 2.127 64 K HA -0.414 3.836 4.320 -0.117 0.000 0.208 64 K C 0.720 177.199 176.600 -0.203 0.000 1.047 64 K CA 3.666 59.900 56.287 -0.088 0.000 0.927 64 K CB 0.212 32.653 32.500 -0.098 0.000 0.716 64 K HN -0.780 7.523 8.250 0.088 0.000 0.450 65 Y N -5.662 114.645 120.300 0.011 0.000 2.897 65 Y HA 0.017 4.559 4.550 -0.013 0.000 0.372 65 Y C -0.936 174.971 175.900 0.011 0.000 1.034 65 Y CA -0.964 57.136 58.100 -0.000 0.000 1.627 65 Y CB -1.677 36.776 38.460 -0.012 0.000 1.474 65 Y HN -0.463 8.024 8.280 0.376 0.019 0.517 66 F N 0.690 120.608 119.950 -0.053 0.000 2.208 66 F HA -0.130 4.391 4.527 -0.010 0.000 0.282 66 F C 1.051 176.839 175.800 -0.020 0.000 1.071 66 F CA 2.249 60.206 58.000 -0.072 0.000 1.228 66 F CB 2.178 41.012 39.000 -0.277 0.000 1.088 66 F HN -0.396 7.900 8.300 0.124 0.078 0.512 67 L N -1.831 119.478 121.223 0.144 0.000 2.129 67 L HA -0.508 3.899 4.340 0.113 0.000 0.212 67 L C 1.895 178.759 176.870 -0.010 0.000 1.087 67 L CA 3.104 57.952 54.840 0.014 0.000 0.757 67 L CB -1.103 40.843 42.059 -0.188 0.000 0.896 67 L HN 0.212 8.521 8.230 0.131 0.000 0.434 68 Q N -2.595 117.187 119.800 -0.030 0.000 2.248 68 Q HA -0.337 4.075 4.340 -0.027 -0.089 0.208 68 Q C 1.947 177.908 176.000 -0.066 0.000 0.984 68 Q CA 2.897 58.685 55.803 -0.027 0.000 0.875 68 Q CB -0.493 28.263 28.738 0.030 0.000 0.910 68 Q HN 0.106 8.333 8.270 -0.020 0.030 0.433 69 R N -1.518 118.896 120.500 -0.143 0.000 2.092 69 R HA -0.234 3.957 4.340 -0.248 0.000 0.226 69 R C 1.693 177.831 176.300 -0.270 0.000 1.140 69 R CA 2.141 58.065 56.100 -0.293 0.000 0.910 69 R CB 0.054 30.019 30.300 -0.559 0.000 0.822 69 R HN -0.096 7.930 8.270 -0.150 0.155 0.433 70 F N -3.205 116.659 119.950 -0.144 0.000 2.051 70 F HA -0.244 4.246 4.527 -0.062 0.000 0.296 70 F C 0.903 176.669 175.800 -0.057 0.000 1.122 70 F CA 1.750 59.706 58.000 -0.074 0.000 1.201 70 F CB 0.055 39.036 39.000 -0.031 0.000 0.978 70 F HN -0.348 7.960 8.300 0.014 0.000 0.472 71 E N -1.459 118.824 120.200 0.140 0.000 2.485 71 E HA -0.197 4.188 4.350 0.057 0.000 0.266 71 E C 0.970 177.580 176.600 0.016 0.000 1.137 71 E CA 0.559 56.988 56.400 0.048 0.000 1.010 71 E CB 0.855 30.553 29.700 -0.003 0.000 0.986 71 E HN -0.542 7.921 8.360 0.171 0.000 0.460 72 S N 0.571 116.275 115.700 0.008 0.000 2.356 72 S HA -0.187 4.282 4.470 -0.001 0.000 0.223 72 S C 0.292 174.886 174.600 -0.011 0.000 1.032 72 S CA 2.142 60.341 58.200 -0.002 0.000 1.005 72 S CB 0.599 63.799 63.200 -0.000 0.000 0.867 72 S HN 0.391 8.706 8.310 0.008 0.000 0.449 73 G N -2.013 106.780 108.800 -0.013 0.000 4.574 73 G HA2 0.075 4.028 3.960 -0.012 0.000 0.236 73 G HA3 0.075 4.029 3.960 -0.009 0.000 0.236 73 G C -2.004 172.885 174.900 -0.018 0.000 1.733 73 G CA -0.195 44.898 45.100 -0.012 0.000 0.605 73 G HN -0.629 7.653 8.290 -0.014 0.000 0.352 74 A N 1.357 124.159 122.820 -0.029 0.000 2.482 74 A HA -0.187 4.098 4.320 -0.057 0.000 0.249 74 A C -0.611 176.940 177.584 -0.055 0.000 1.114 74 A CA 0.652 52.657 52.037 -0.053 0.000 0.797 74 A CB 0.648 19.602 19.000 -0.076 0.000 1.067 74 A HN -0.333 7.802 8.150 -0.026 0.000 0.514 75 R N -2.833 117.609 120.500 -0.096 0.000 2.196 75 R HA 0.061 4.362 4.340 -0.065 0.000 0.186 75 R C -1.067 175.073 176.300 -0.266 0.000 1.163 75 R CA 0.565 56.596 56.100 -0.115 0.000 1.146 75 R CB 1.167 31.418 30.300 -0.082 0.000 1.113 75 R HN 0.256 8.460 8.270 -0.110 0.000 0.513 76 V N -5.005 114.754 119.914 -0.259 0.000 3.225 76 V HA 0.301 4.260 4.120 -0.547 -0.167 0.293 76 V C -1.849 174.115 176.094 -0.216 0.000 1.405 76 V CA -1.355 60.734 62.300 -0.351 0.000 1.038 76 V CB 2.077 33.711 31.823 -0.315 0.000 1.123 76 V HN -0.718 7.364 8.190 -0.180 0.000 0.447 77 L N -0.100 121.004 121.223 -0.197 0.000 2.331 77 L HA 0.370 4.646 4.340 -0.107 0.000 0.268 77 L C 0.030 176.857 176.870 -0.071 0.000 1.015 77 L CA -0.640 54.131 54.840 -0.115 0.000 0.807 77 L CB 1.567 43.568 42.059 -0.097 0.000 1.293 77 L HN -0.142 7.939 8.230 -0.247 0.000 0.451 78 T N -3.449 111.086 114.554 -0.031 0.000 2.753 78 T HA 0.043 4.380 4.350 -0.021 0.000 0.309 78 T C 0.274 174.975 174.700 0.001 0.000 1.043 78 T CA -1.235 60.858 62.100 -0.011 0.000 0.964 78 T CB 1.186 70.058 68.868 0.006 0.000 1.206 78 T HN -0.285 7.943 8.240 -0.020 0.000 0.528 79 A N -1.394 121.432 122.820 0.010 0.000 2.307 79 A HA 0.234 4.565 4.320 0.018 0.000 0.218 79 A C -0.286 177.315 177.584 0.028 0.000 1.228 79 A CA 0.674 52.722 52.037 0.018 0.000 0.857 79 A CB -0.245 18.764 19.000 0.015 0.000 0.897 79 A HN 0.471 8.626 8.150 0.009 0.000 0.495 80 S N -1.262 114.459 115.700 0.035 0.000 2.891 80 S HA 0.027 4.520 4.470 0.039 0.000 0.247 80 S C 1.583 176.225 174.600 0.069 0.000 1.063 80 S CA 1.456 59.682 58.200 0.044 0.000 0.857 80 S CB 0.901 64.124 63.200 0.037 0.000 0.800 80 S HN -0.358 7.883 8.310 0.032 0.088 0.540 81 E N 0.383 120.635 120.200 0.088 0.000 2.171 81 E HA -0.331 4.118 4.350 0.165 0.000 0.197 81 E C 1.607 178.312 176.600 0.174 0.000 0.997 81 E CA 3.028 59.522 56.400 0.155 0.000 0.810 81 E CB 0.240 30.050 29.700 0.183 0.000 0.738 81 E HN -0.457 7.945 8.360 0.070 0.000 0.467 82 T N -3.977 110.634 114.554 0.094 0.000 2.901 82 T HA -0.143 4.227 4.350 0.032 0.000 0.252 82 T C 1.500 176.274 174.700 0.124 0.000 1.035 82 T CA 3.355 65.497 62.100 0.071 0.000 1.142 82 T CB 0.335 69.213 68.868 0.017 0.000 0.869 82 T HN -0.616 7.638 8.240 0.066 0.026 0.442 83 K N 1.263 121.715 120.400 0.086 0.000 2.281 83 K HA -0.285 4.083 4.320 0.080 0.000 0.203 83 K C 0.815 177.459 176.600 0.073 0.000 1.046 83 K CA 2.882 59.214 56.287 0.075 0.000 0.938 83 K CB -0.608 31.922 32.500 0.050 0.000 0.737 83 K HN 0.218 8.509 8.250 0.068 0.000 0.458 84 T N -0.260 114.343 114.554 0.082 0.000 3.244 84 T HA -0.034 4.313 4.350 -0.004 0.000 0.254 84 T C -0.243 174.459 174.700 0.004 0.000 1.024 84 T CA 0.424 62.540 62.100 0.026 0.000 0.920 84 T CB -0.296 68.575 68.868 0.005 0.000 1.042 84 T HN -0.278 7.973 8.240 0.105 0.052 0.572 85 F N -0.489 119.403 119.950 -0.096 0.000 2.453 85 F HA 0.001 4.390 4.527 -0.230 0.000 0.284 85 F C -0.795 174.923 175.800 -0.136 0.000 1.065 85 F CA 2.236 60.149 58.000 -0.144 0.000 1.411 85 F CB 2.653 41.598 39.000 -0.091 0.000 1.131 85 F HN -0.160 8.083 8.300 0.211 0.184 0.582 86 L N -9.638 111.668 121.223 0.137 0.000 2.803 86 L HA 0.351 4.716 4.340 0.042 0.000 0.246 86 L C 0.233 177.128 176.870 0.041 0.000 1.100 86 L CA 0.235 55.134 54.840 0.098 0.000 0.919 86 L CB 0.703 42.879 42.059 0.194 0.000 1.285 86 L HN -0.816 7.521 8.230 0.178 0.000 0.522 87 A N -1.567 121.279 122.820 0.043 0.000 2.379 87 A HA 0.328 4.823 4.320 0.052 -0.144 0.236 87 A C -0.555 177.034 177.584 0.007 0.000 1.272 87 A CA 0.318 52.380 52.037 0.041 0.000 0.886 87 A CB -0.320 18.715 19.000 0.058 0.000 0.962 87 A HN -0.728 7.461 8.150 0.064 0.000 0.504 88 A N -3.250 119.541 122.820 -0.049 0.000 2.026 88 A HA 0.058 4.346 4.320 -0.053 0.000 0.201 88 A C 0.967 178.479 177.584 -0.119 0.000 1.318 88 A CA 0.209 52.194 52.037 -0.087 0.000 0.857 88 A CB -0.151 18.771 19.000 -0.131 0.000 0.939 88 A HN -0.153 7.865 8.150 -0.069 0.091 0.476 89 A N -1.210 121.511 122.820 -0.165 0.000 1.852 89 A HA -0.257 3.930 4.320 -0.222 0.000 0.217 89 A C -0.232 177.301 177.584 -0.084 0.000 1.215 89 A CA 1.831 53.765 52.037 -0.172 0.000 0.641 89 A CB 0.060 18.945 19.000 -0.190 0.000 0.838 89 A HN 0.119 8.159 8.150 -0.183 0.000 0.450 90 D N -4.878 115.503 120.400 -0.032 0.000 2.792 90 D HA 0.169 4.821 4.640 0.020 0.000 0.335 90 D C -1.938 174.403 176.300 0.068 0.000 1.353 90 D CA -0.266 53.743 54.000 0.016 0.000 0.839 90 D CB 2.397 43.202 40.800 0.007 0.000 1.396 90 D HN -0.043 8.309 8.370 -0.030 0.000 0.479 91 H N 0.071 119.134 119.070 -0.011 0.000 2.534 91 H HA 0.330 4.885 4.556 -0.002 0.000 0.250 91 H C -0.446 174.884 175.328 0.002 0.000 1.256 91 H CA -0.239 55.806 56.048 -0.005 0.000 1.000 91 H CB 0.810 30.565 29.762 -0.012 0.000 1.801 91 H HN 0.186 8.547 8.280 0.135 0.000 0.569 92 D N 0.411 120.804 120.400 -0.011 0.000 2.190 92 D HA -0.264 4.398 4.640 0.037 0.000 0.200 92 D C 0.258 176.534 176.300 -0.039 0.000 0.992 92 D CA 1.664 55.666 54.000 0.003 0.000 0.854 92 D CB 0.294 41.108 40.800 0.023 0.000 0.936 92 D HN 0.018 8.384 8.370 -0.007 0.000 0.462 93 G N -2.433 106.261 108.800 -0.178 0.000 2.482 93 G HA2 0.064 3.968 3.960 -0.093 0.000 0.184 93 G HA3 0.064 3.919 3.960 -0.176 0.000 0.184 93 G C -1.007 173.642 174.900 -0.419 0.000 1.331 93 G CA 0.258 45.237 45.100 -0.202 0.000 0.668 93 G HN 0.099 8.216 8.290 -0.254 0.020 0.631 94 D N 0.053 120.098 120.400 -0.592 0.000 2.594 94 D HA 0.115 4.378 4.640 -0.628 0.000 0.256 94 D C -0.135 175.806 176.300 -0.598 0.000 1.393 94 D CA -0.081 53.557 54.000 -0.603 0.000 0.797 94 D CB 1.336 41.989 40.800 -0.245 0.000 1.110 94 D HN -0.021 8.072 8.370 -0.461 0.000 0.495 95 G N -1.559 106.799 108.800 -0.736 0.000 2.131 95 G HA2 -0.285 3.825 3.960 -0.099 0.000 0.223 95 G HA3 -0.285 3.682 3.960 0.011 0.000 0.223 95 G C -1.694 173.165 174.900 -0.069 0.000 0.990 95 G CA 0.353 45.341 45.100 -0.187 0.000 0.671 95 G HN -0.162 7.595 8.290 -0.889 0.000 0.521 96 K N -2.013 118.332 120.400 -0.092 0.000 2.156 96 K HA 0.290 4.655 4.320 0.075 0.000 0.254 96 K C -1.498 175.195 176.600 0.155 0.000 0.950 96 K CA -1.761 54.551 56.287 0.042 0.000 0.849 96 K CB 2.034 34.523 32.500 -0.017 0.000 1.100 96 K HN -0.490 7.609 8.250 -0.194 0.035 0.434 97 I N 0.728 121.431 120.570 0.222 0.000 2.581 97 I HA 0.030 4.308 4.170 0.181 0.000 0.288 97 I C -0.018 176.260 176.117 0.268 0.000 1.047 97 I CA -0.909 60.534 61.300 0.238 0.000 1.374 97 I CB 0.693 38.874 38.000 0.302 0.000 1.423 97 I HN 0.258 8.603 8.210 0.225 0.000 0.549 98 G N 2.123 111.030 108.800 0.178 0.000 4.632 98 G HA2 0.038 4.106 3.960 -0.049 0.000 0.244 98 G HA3 0.038 4.014 3.960 0.026 0.000 0.244 98 G C -1.028 173.884 174.900 0.021 0.000 1.070 98 G CA -0.086 45.039 45.100 0.040 0.000 0.791 98 G HN 0.119 8.508 8.290 0.165 0.000 0.544 99 A N -2.286 120.570 122.820 0.059 0.000 2.799 99 A HA -0.419 3.947 4.320 0.076 0.000 0.287 99 A C -1.263 176.356 177.584 0.059 0.000 1.484 99 A CA 1.407 53.476 52.037 0.052 0.000 0.813 99 A CB -1.197 17.807 19.000 0.006 0.000 1.009 99 A HN 0.239 8.447 8.150 0.096 0.000 0.545 100 E N -4.559 115.691 120.200 0.083 0.000 2.661 100 E HA -0.095 4.287 4.350 0.054 0.000 0.202 100 E C 0.637 177.278 176.600 0.067 0.000 0.911 100 E CA -0.074 56.364 56.400 0.064 0.000 1.581 100 E CB 0.663 30.393 29.700 0.051 0.000 1.667 100 E HN -0.110 8.296 8.360 0.112 0.021 0.911 101 E N 0.603 120.854 120.200 0.085 0.000 2.042 101 E HA -0.134 4.395 4.350 0.013 -0.171 0.189 101 E C 2.039 178.660 176.600 0.035 0.000 0.974 101 E CA 2.164 58.590 56.400 0.042 0.000 0.806 101 E CB -0.338 29.381 29.700 0.031 0.000 0.769 101 E HN 0.384 8.810 8.360 0.110 0.000 0.451 102 F N 1.133 121.073 119.950 -0.016 0.000 2.154 102 F HA -0.234 4.244 4.527 -0.081 0.000 0.301 102 F C 1.842 177.612 175.800 -0.050 0.000 1.087 102 F CA 3.931 61.909 58.000 -0.038 0.000 1.274 102 F CB -0.524 38.485 39.000 0.014 0.000 1.009 102 F HN -0.011 8.452 8.300 0.272 0.000 0.485 103 Q N -2.250 117.671 119.800 0.203 0.000 1.965 103 Q HA -0.320 4.100 4.340 0.133 0.000 0.200 103 Q C 2.267 178.283 176.000 0.028 0.000 0.981 103 Q CA 3.313 59.182 55.803 0.109 0.000 0.834 103 Q CB -0.705 28.081 28.738 0.079 0.000 0.900 103 Q HN 0.174 8.548 8.270 0.199 0.016 0.426 104 E N -0.258 119.945 120.200 0.005 0.000 2.219 104 E HA -0.410 3.924 4.350 -0.026 0.000 0.198 104 E C 2.493 179.039 176.600 -0.090 0.000 0.998 104 E CA 2.634 59.014 56.400 -0.033 0.000 0.818 104 E CB -0.794 28.890 29.700 -0.026 0.000 0.741 104 E HN -0.673 7.702 8.360 0.025 0.000 0.477 105 M N -0.042 119.481 119.600 -0.128 0.000 2.099 105 M HA -0.353 3.989 4.480 -0.230 0.000 0.262 105 M C 0.986 177.092 176.300 -0.324 0.000 1.067 105 M CA 3.324 58.477 55.300 -0.245 0.000 1.124 105 M CB 0.249 32.635 32.600 -0.356 0.000 1.353 105 M HN -0.195 7.914 8.290 -0.087 0.129 0.410 106 V N -3.229 116.531 119.914 -0.256 0.000 2.346 106 V HA -0.363 3.352 4.120 -0.676 0.000 0.244 106 V C 2.195 178.182 176.094 -0.178 0.000 1.037 106 V CA 3.530 65.638 62.300 -0.321 0.000 1.029 106 V CB 0.176 31.931 31.823 -0.113 0.000 0.663 106 V HN -0.711 7.397 8.190 -0.136 0.000 0.454 107 Q N -2.829 116.926 119.800 -0.074 0.000 2.135 107 Q HA -0.221 4.120 4.340 0.002 0.000 0.204 107 Q C 0.711 176.687 176.000 -0.040 0.000 0.981 107 Q CA 1.111 56.898 55.803 -0.027 0.000 0.856 107 Q CB 0.097 28.831 28.738 -0.007 0.000 0.902 107 Q HN -0.017 8.221 8.270 -0.054 0.000 0.425 108 S N 0.000 115.653 115.700 -0.078 0.000 2.498 108 S HA 0.000 4.512 4.470 -0.086 -0.094 0.327 108 S CA 0.000 58.157 58.200 -0.071 0.000 1.107 108 S CB 0.000 63.155 63.200 -0.076 0.000 0.593 108 S HN 0.000 8.124 8.310 -0.100 0.126 0.517