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 2kmy_1_A DATA FIRST_RESID 1 DATA SEQUENCE APAVPDKPVE VKGSQKTVMF PHAPHEKVEC VTCHHLVDGK ESYAKCGSSG DATA SEQUENCE CHDDLTAKKG EKSLYYVVHA RGELKHTSCL ACHSKVVAEK PELKKDLTGC DATA SEQUENCE AKSKCHP 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 A HA 0.000 4.085 4.320 -0.392 0.000 0.244 1 A C 0.000 177.368 177.584 -0.360 0.000 1.274 1 A CA 0.000 51.846 52.037 -0.319 0.000 0.836 1 A CB 0.000 18.853 19.000 -0.245 0.000 0.831 2 P HA -0.061 4.193 4.420 -0.277 0.000 0.272 2 P C -1.187 175.946 177.300 -0.277 0.000 1.239 2 P CA -0.328 62.538 63.100 -0.390 0.000 0.807 2 P CB 0.518 31.930 31.700 -0.481 0.000 0.951 3 A N -0.079 122.622 122.820 -0.197 0.000 2.328 3 A HA 0.035 4.278 4.320 -0.129 0.000 0.284 3 A C 0.066 177.554 177.584 -0.160 0.000 1.160 3 A CA -0.550 51.401 52.037 -0.144 0.000 0.818 3 A CB 0.904 19.843 19.000 -0.103 0.000 1.087 3 A HN -0.062 7.980 8.150 -0.180 0.000 0.504 4 V N 3.208 123.042 119.914 -0.133 0.000 2.539 4 V HA -0.087 3.897 4.120 -0.226 0.000 0.300 4 V C -1.601 174.380 176.094 -0.188 0.000 1.019 4 V CA -1.025 61.178 62.300 -0.163 0.000 1.160 4 V CB 0.592 32.374 31.823 -0.067 0.000 0.901 4 V HN 0.159 8.289 8.190 -0.099 0.000 0.481 5 P HA 0.143 4.489 4.420 -0.125 0.000 0.265 5 P C -1.650 175.610 177.300 -0.067 0.000 1.193 5 P CA -0.038 62.932 63.100 -0.217 0.000 0.765 5 P CB 1.073 32.584 31.700 -0.316 0.000 0.823 6 D N 1.634 122.032 120.400 -0.004 0.000 2.805 6 D HA -0.116 4.543 4.640 0.031 0.000 0.271 6 D C 0.460 176.794 176.300 0.057 0.000 1.166 6 D CA 1.242 55.257 54.000 0.026 0.000 1.004 6 D CB -0.338 40.467 40.800 0.008 0.000 1.136 6 D HN -0.083 8.281 8.370 -0.009 0.000 0.444 7 K N 1.376 121.806 120.400 0.050 0.000 2.412 7 K HA 0.109 4.457 4.320 0.047 0.000 0.281 7 K C -1.412 175.247 176.600 0.098 0.000 1.027 7 K CA -1.275 55.046 56.287 0.058 0.000 0.989 7 K CB -0.249 32.276 32.500 0.042 0.000 0.935 7 K HN -0.137 8.133 8.250 0.034 0.000 0.475 8 P HA -0.174 4.460 4.420 0.140 -0.130 0.264 8 P C -0.858 176.527 177.300 0.142 0.000 1.173 8 P CA 0.211 63.379 63.100 0.114 0.000 0.761 8 P CB 0.239 31.977 31.700 0.063 0.000 0.794 9 V N 0.447 120.485 119.914 0.208 0.000 2.547 9 V HA 0.337 4.537 4.120 0.133 0.000 0.299 9 V C -0.626 175.550 176.094 0.136 0.000 1.040 9 V CA -2.075 60.332 62.300 0.178 0.000 0.913 9 V CB 2.434 34.396 31.823 0.231 0.000 0.992 9 V HN 0.058 8.416 8.190 0.280 0.000 0.449 10 E N 4.435 124.689 120.200 0.090 0.000 2.313 10 E HA 0.010 4.402 4.350 0.071 0.000 0.276 10 E C -0.230 176.396 176.600 0.044 0.000 1.031 10 E CA -0.121 56.318 56.400 0.065 0.000 0.857 10 E CB 0.544 30.275 29.700 0.052 0.000 1.040 10 E HN 0.324 8.733 8.360 0.081 0.000 0.408 11 V N 5.691 125.622 119.914 0.030 0.000 2.615 11 V HA 0.078 4.192 4.120 -0.009 0.000 0.308 11 V C -0.749 175.356 176.094 0.019 0.000 1.257 11 V CA -1.060 61.240 62.300 0.000 0.000 1.454 11 V CB -0.197 31.602 31.823 -0.041 0.000 1.537 11 V HN 0.089 8.302 8.190 0.037 0.000 0.566 12 K N 2.042 122.461 120.400 0.031 0.000 2.586 12 K HA -0.279 4.215 4.320 0.045 -0.147 0.280 12 K C 0.042 176.669 176.600 0.046 0.000 0.972 12 K CA 1.601 57.912 56.287 0.040 0.000 1.040 12 K CB 0.235 32.758 32.500 0.037 0.000 0.870 12 K HN -0.492 7.721 8.250 0.031 0.055 0.497 13 G N 2.129 110.964 108.800 0.060 0.000 3.377 13 G HA2 0.401 4.404 3.960 0.071 0.000 0.182 13 G HA3 0.401 4.418 3.960 0.095 0.000 0.182 13 G C -0.025 174.916 174.900 0.068 0.000 1.166 13 G CA -0.125 45.020 45.100 0.074 0.000 0.771 13 G HN -0.244 8.082 8.290 0.060 0.000 0.701 14 S N -0.390 115.356 115.700 0.076 0.000 2.335 14 S HA -0.219 4.281 4.470 0.049 0.000 0.217 14 S C 0.713 175.341 174.600 0.048 0.000 1.032 14 S CA 2.441 60.675 58.200 0.056 0.000 0.985 14 S CB 0.129 63.359 63.200 0.051 0.000 0.896 14 S HN 0.016 8.383 8.310 0.096 0.000 0.445 15 Q N -1.458 118.375 119.800 0.055 0.000 1.956 15 Q HA 0.061 4.426 4.340 0.043 0.000 0.217 15 Q C -1.929 174.105 176.000 0.058 0.000 0.835 15 Q CA 0.064 55.895 55.803 0.048 0.000 0.974 15 Q CB 0.712 29.471 28.738 0.037 0.000 1.258 15 Q HN -0.228 8.084 8.270 0.069 0.000 0.406 16 K N -0.328 120.117 120.400 0.074 0.000 2.443 16 K HA 0.331 4.695 4.320 0.075 0.000 0.251 16 K C -2.110 174.535 176.600 0.076 0.000 0.972 16 K CA -0.550 55.789 56.287 0.086 0.000 0.833 16 K CB 2.617 35.194 32.500 0.129 0.000 1.317 16 K HN -0.348 7.949 8.250 0.078 0.000 0.441 17 T N 3.087 117.681 114.554 0.067 0.000 2.864 17 T HA 0.249 4.629 4.350 0.050 0.000 0.299 17 T C -1.361 173.364 174.700 0.042 0.000 1.011 17 T CA -0.179 61.952 62.100 0.052 0.000 0.975 17 T CB 0.977 69.873 68.868 0.046 0.000 0.962 17 T HN 0.103 8.385 8.240 0.071 0.000 0.448 18 V N 8.433 128.364 119.914 0.027 0.000 2.313 18 V HA 0.191 4.312 4.120 0.001 0.000 0.278 18 V C -0.207 175.907 176.094 0.034 0.000 1.017 18 V CA -0.909 61.392 62.300 0.001 0.000 0.823 18 V CB 0.370 32.152 31.823 -0.068 0.000 1.010 18 V HN 0.445 8.652 8.190 0.028 0.000 0.443 19 M N 6.267 125.893 119.600 0.044 0.000 2.245 19 M HA 0.026 4.705 4.480 0.089 -0.146 0.344 19 M C -1.412 174.957 176.300 0.114 0.000 1.170 19 M CA 0.647 55.991 55.300 0.073 0.000 1.135 19 M CB 0.671 33.299 32.600 0.047 0.000 1.574 19 M HN 0.279 8.587 8.290 0.031 0.000 0.452 20 F N 2.950 122.879 119.950 -0.036 0.000 2.507 20 F HA 0.626 5.122 4.527 -0.052 0.000 0.328 20 F C -3.062 172.713 175.800 -0.042 0.000 1.136 20 F CA -2.934 55.023 58.000 -0.070 0.000 0.930 20 F CB 3.818 42.727 39.000 -0.153 0.000 1.166 20 F HN 0.237 8.674 8.300 0.229 0.000 0.436 21 P HA 0.366 4.703 4.420 -0.138 0.000 0.290 21 P C -0.925 175.998 177.300 -0.628 0.000 1.276 21 P CA -0.614 62.256 63.100 -0.383 0.000 0.808 21 P CB 2.298 33.865 31.700 -0.220 0.000 0.966 22 H N 4.239 123.193 119.070 -0.193 0.000 2.431 22 H HA -0.145 4.402 4.556 -0.015 0.000 0.295 22 H C 1.947 177.284 175.328 0.016 0.000 1.038 22 H CA 3.556 59.600 56.048 -0.008 0.000 1.360 22 H CB 0.583 30.432 29.762 0.145 0.000 1.433 22 H HN 0.419 8.755 8.280 0.093 0.000 0.536 23 A N 0.558 123.432 122.820 0.091 0.000 1.863 23 A HA -0.302 4.054 4.320 0.060 0.000 0.218 23 A C -0.822 176.755 177.584 -0.013 0.000 1.233 23 A CA 4.225 56.283 52.037 0.035 0.000 0.655 23 A CB -2.373 16.626 19.000 -0.002 0.000 0.839 23 A HN 0.482 8.678 8.150 0.077 0.000 0.454 24 P HA -0.257 4.048 4.420 -0.191 0.000 0.220 24 P C -0.157 176.964 177.300 -0.298 0.000 1.155 24 P CA 2.253 65.212 63.100 -0.235 0.000 0.880 24 P CB -0.328 31.164 31.700 -0.346 0.000 0.790 25 H N -4.761 114.265 119.070 -0.073 0.000 2.591 25 H HA 0.193 4.763 4.556 0.024 0.000 0.302 25 H C -0.491 174.890 175.328 0.089 0.000 1.163 25 H CA -0.965 55.092 56.048 0.016 0.000 1.049 25 H CB -1.526 28.257 29.762 0.035 0.000 1.543 25 H HN -0.640 7.550 8.280 0.044 0.116 0.523 26 E N -1.772 118.498 120.200 0.116 0.000 2.250 26 E HA -0.099 4.352 4.350 0.169 0.000 0.192 26 E C 0.662 177.315 176.600 0.089 0.000 0.986 26 E CA 1.586 58.054 56.400 0.114 0.000 0.849 26 E CB 0.113 29.854 29.700 0.068 0.000 0.797 26 E HN 0.049 8.310 8.360 0.037 0.121 0.482 27 K N -1.521 118.915 120.400 0.060 0.000 2.137 27 K HA -0.067 4.280 4.320 0.046 0.000 0.202 27 K C -0.055 176.586 176.600 0.069 0.000 1.052 27 K CA 0.908 57.224 56.287 0.048 0.000 0.961 27 K CB 0.361 32.872 32.500 0.018 0.000 0.741 27 K HN -0.183 8.090 8.250 0.038 0.000 0.452 28 V N 0.631 120.602 119.914 0.094 0.000 2.540 28 V HA -0.259 3.911 4.120 0.083 0.000 0.297 28 V C 0.306 176.475 176.094 0.126 0.000 1.024 28 V CA 0.331 62.698 62.300 0.112 0.000 1.105 28 V CB -0.149 31.769 31.823 0.158 0.000 0.938 28 V HN -0.419 7.829 8.190 0.097 0.000 0.482 29 E N 5.334 125.593 120.200 0.097 0.000 2.459 29 E HA -0.233 4.178 4.350 0.102 0.000 0.264 29 E C 0.994 177.671 176.600 0.128 0.000 1.055 29 E CA 1.141 57.600 56.400 0.099 0.000 0.957 29 E CB 0.795 30.537 29.700 0.071 0.000 0.952 29 E HN 0.271 8.678 8.360 0.078 0.000 0.448 30 C N 1.453 120.847 119.300 0.157 0.000 2.446 30 C HA -0.096 4.544 4.460 0.301 0.000 0.279 30 C C 2.316 177.389 174.990 0.138 0.000 1.366 30 C CA 1.389 60.547 59.018 0.233 0.000 1.763 30 C CB -0.810 27.103 27.740 0.288 0.000 1.929 30 C HN 0.632 8.948 8.230 0.143 0.000 0.509 31 V N 0.066 120.023 119.914 0.072 0.000 2.759 31 V HA -0.217 4.088 4.120 -0.025 -0.201 0.256 31 V C 1.117 177.205 176.094 -0.011 0.000 1.080 31 V CA 3.586 65.893 62.300 0.012 0.000 1.101 31 V CB 0.112 31.947 31.823 0.019 0.000 0.698 31 V HN -0.002 8.220 8.190 0.082 0.017 0.477 32 T N 0.979 115.541 114.554 0.014 0.000 2.777 32 T HA -0.336 4.014 4.350 0.000 0.000 0.266 32 T C 0.880 175.545 174.700 -0.058 0.000 1.040 32 T CA 4.349 66.448 62.100 -0.002 0.000 1.141 32 T CB -0.430 68.456 68.868 0.030 0.000 0.868 32 T HN -0.698 7.414 8.240 0.046 0.156 0.444 33 C N -1.377 117.865 119.300 -0.096 0.000 2.611 33 C HA 0.032 4.364 4.460 -0.213 0.000 0.283 33 C C 1.056 175.839 174.990 -0.346 0.000 1.340 33 C CA 0.771 59.638 59.018 -0.251 0.000 1.716 33 C CB 0.353 27.876 27.740 -0.362 0.000 2.134 33 C HN -0.699 7.509 8.230 -0.036 0.000 0.526 34 H N 0.879 119.831 119.070 -0.196 0.000 3.195 34 H HA 0.099 4.408 4.556 -0.411 0.000 0.241 34 H C -0.590 174.509 175.328 -0.382 0.000 1.823 34 H CA -0.914 54.925 56.048 -0.349 0.000 1.466 34 H CB -2.050 27.478 29.762 -0.390 0.000 1.819 34 H HN 0.412 8.541 8.280 -0.109 0.086 0.575 35 H N 0.647 119.538 119.070 -0.299 0.000 2.871 35 H HA -0.124 4.358 4.556 -0.344 -0.133 0.355 35 H C -0.421 174.747 175.328 -0.267 0.000 1.092 35 H CA -0.405 55.381 56.048 -0.437 0.000 1.420 35 H CB 0.370 29.441 29.762 -1.152 0.000 1.400 35 H HN -0.512 7.464 8.280 -0.431 0.046 0.604 36 L N 1.399 122.607 121.223 -0.024 0.000 2.506 36 L HA -0.195 4.154 4.340 -0.087 -0.061 0.281 36 L C 0.043 176.980 176.870 0.112 0.000 1.228 36 L CA 0.617 55.458 54.840 0.001 0.000 0.850 36 L CB 0.428 42.503 42.059 0.027 0.000 1.110 36 L HN 0.120 8.344 8.230 -0.010 0.000 0.496 37 V N 2.959 122.897 119.914 0.039 0.000 2.328 37 V HA 0.073 4.291 4.120 0.163 0.000 0.278 37 V C -0.598 175.533 176.094 0.063 0.000 1.021 37 V CA -0.735 61.609 62.300 0.073 0.000 0.838 37 V CB 1.063 32.892 31.823 0.010 0.000 0.999 37 V HN 0.946 9.024 8.190 -0.012 0.105 0.447 38 D N 8.712 129.161 120.400 0.081 0.000 2.737 38 D HA -0.284 4.389 4.640 0.055 0.000 0.233 38 D C -0.120 176.207 176.300 0.045 0.000 1.155 38 D CA 0.947 54.979 54.000 0.054 0.000 0.667 38 D CB -1.277 39.545 40.800 0.036 0.000 1.060 38 D HN 0.702 9.141 8.370 0.115 0.000 0.427 39 G N -6.115 102.718 108.800 0.055 0.000 2.221 39 G HA2 -0.373 3.615 3.960 0.048 0.000 0.265 39 G HA3 -0.373 3.609 3.960 0.037 0.000 0.265 39 G C -1.380 173.539 174.900 0.031 0.000 1.041 39 G CA 0.070 45.196 45.100 0.042 0.000 0.807 39 G HN 0.057 8.387 8.290 0.076 0.006 0.502 40 K N -1.647 118.769 120.400 0.027 0.000 2.469 40 K HA 0.174 4.507 4.320 0.022 0.000 0.254 40 K C -1.850 174.751 176.600 0.003 0.000 0.939 40 K CA -1.438 54.860 56.287 0.019 0.000 0.812 40 K CB 3.880 36.392 32.500 0.020 0.000 1.301 40 K HN -0.240 7.976 8.250 0.032 0.054 0.433 41 E N 2.568 122.776 120.200 0.013 0.000 2.384 41 E HA -0.132 4.189 4.350 -0.048 0.000 0.266 41 E C -0.844 175.756 176.600 -0.000 0.000 1.012 41 E CA 1.270 57.674 56.400 0.008 0.000 0.901 41 E CB 0.456 30.209 29.700 0.090 0.000 0.967 41 E HN 0.334 8.711 8.360 0.028 0.000 0.435 42 S N 3.157 118.776 115.700 -0.135 0.000 2.638 42 S HA 0.244 4.748 4.470 0.055 0.000 0.274 42 S C -1.643 172.732 174.600 -0.374 0.000 1.157 42 S CA -0.314 57.823 58.200 -0.106 0.000 0.826 42 S CB 1.485 64.617 63.200 -0.112 0.000 1.139 42 S HN 0.058 8.173 8.310 -0.327 0.000 0.474 43 Y N -0.303 119.951 120.300 -0.078 0.000 3.099 43 Y HA 0.151 4.617 4.550 -0.140 0.000 0.238 43 Y C -0.553 175.314 175.900 -0.054 0.000 1.028 43 Y CA -0.294 57.734 58.100 -0.120 0.000 1.187 43 Y CB 0.899 39.247 38.460 -0.186 0.000 1.255 43 Y HN 0.199 8.527 8.280 0.080 0.000 0.666 44 A N 0.296 123.152 122.820 0.060 0.000 2.240 44 A HA 0.255 4.612 4.320 0.063 0.000 0.292 44 A C -0.299 177.319 177.584 0.055 0.000 1.121 44 A CA -0.736 51.333 52.037 0.052 0.000 0.851 44 A CB 1.214 20.231 19.000 0.027 0.000 1.167 44 A HN -0.503 7.651 8.150 0.007 0.000 0.503 45 K N -1.271 119.157 120.400 0.047 0.000 2.436 45 K HA -0.120 4.229 4.320 0.048 0.000 0.275 45 K C 0.978 177.602 176.600 0.040 0.000 0.999 45 K CA 0.189 56.502 56.287 0.043 0.000 0.980 45 K CB 0.510 33.032 32.500 0.038 0.000 0.919 45 K HN 0.090 8.365 8.250 0.041 0.000 0.484 46 C N 0.078 119.391 119.300 0.021 0.000 2.422 46 C HA -0.209 4.286 4.460 0.059 0.000 0.279 46 C C 0.870 175.953 174.990 0.156 0.000 1.305 46 C CA 1.307 60.353 59.018 0.046 0.000 1.757 46 C CB -0.416 27.277 27.740 -0.079 0.000 1.962 46 C HN 0.433 8.659 8.230 -0.007 0.000 0.499 47 G N -3.761 105.096 108.800 0.094 0.000 4.873 47 G HA2 0.129 4.216 3.960 0.173 0.000 0.314 47 G HA3 0.129 4.151 3.960 0.097 -0.004 0.314 47 G C -1.366 173.574 174.900 0.068 0.000 1.426 47 G CA -0.526 44.640 45.100 0.111 0.000 1.136 47 G HN -0.174 8.134 8.290 0.053 0.013 0.589 48 S N 1.865 117.598 115.700 0.054 0.000 2.554 48 S HA 0.154 4.644 4.470 0.033 0.000 0.278 48 S C -0.111 174.501 174.600 0.020 0.000 1.242 48 S CA -1.478 56.741 58.200 0.032 0.000 1.051 48 S CB 1.502 64.716 63.200 0.024 0.000 0.986 48 S HN -0.647 7.656 8.310 0.062 0.045 0.502 49 S N 5.674 121.385 115.700 0.018 0.000 3.225 49 S HA -0.468 4.012 4.470 0.016 0.000 0.378 49 S C 0.696 175.298 174.600 0.003 0.000 1.190 49 S CA 2.581 60.788 58.200 0.012 0.000 1.104 49 S CB -1.187 62.020 63.200 0.012 0.000 0.795 49 S HN 0.516 8.839 8.310 0.020 0.000 0.517 50 G N 5.701 114.499 108.800 -0.003 0.000 2.424 50 G HA2 -0.359 3.593 3.960 -0.012 0.000 0.207 50 G HA3 -0.359 3.592 3.960 -0.014 0.000 0.207 50 G C -0.217 174.657 174.900 -0.043 0.000 1.061 50 G CA -0.209 44.881 45.100 -0.016 0.000 0.657 50 G HN 0.422 8.976 8.290 0.002 -0.263 0.508 51 C N 1.842 121.107 119.300 -0.057 0.000 1.426 51 C HA 0.024 4.358 4.460 -0.208 0.000 0.244 51 C C 1.067 175.974 174.990 -0.138 0.000 3.046 51 C CA -0.278 58.645 59.018 -0.159 0.000 1.838 51 C CB 0.492 28.151 27.740 -0.134 0.000 2.265 51 C HN 0.302 8.341 8.230 -0.029 0.174 0.275 52 H N 2.008 121.116 119.070 0.064 0.000 4.288 52 H HA -0.105 4.548 4.556 0.083 -0.047 0.184 52 H C -0.825 174.536 175.328 0.055 0.000 1.451 52 H CA 0.549 56.639 56.048 0.070 0.000 1.364 52 H CB -2.834 26.973 29.762 0.074 0.000 1.615 52 H HN 0.282 8.391 8.280 -0.284 0.000 0.800 53 D N -1.461 118.999 120.400 0.099 0.000 2.123 53 D HA -0.244 4.441 4.640 0.076 0.000 0.200 53 D C 0.785 177.135 176.300 0.082 0.000 0.976 53 D CA 1.430 55.475 54.000 0.075 0.000 0.831 53 D CB 0.289 41.114 40.800 0.042 0.000 0.974 53 D HN 0.367 8.700 8.370 0.055 0.071 0.469 54 D N 0.259 120.710 120.400 0.085 0.000 2.412 54 D HA -0.124 4.551 4.640 0.057 0.000 0.257 54 D C 0.111 176.475 176.300 0.107 0.000 1.217 54 D CA 0.822 54.869 54.000 0.078 0.000 0.897 54 D CB 0.190 41.031 40.800 0.069 0.000 1.132 54 D HN -0.566 7.853 8.370 0.082 0.000 0.493 55 L N 3.169 124.444 121.223 0.088 0.000 2.766 55 L HA 0.271 4.699 4.340 0.147 0.000 0.242 55 L C 0.299 177.218 176.870 0.082 0.000 1.136 55 L CA 0.043 54.948 54.840 0.108 0.000 0.933 55 L CB 0.020 42.137 42.059 0.096 0.000 1.241 55 L HN 0.139 8.408 8.230 0.065 0.000 0.522 56 T N 0.650 115.228 114.554 0.041 0.000 2.990 56 T HA -0.064 4.272 4.350 -0.023 0.000 0.237 56 T C 0.272 174.941 174.700 -0.052 0.000 1.009 56 T CA 1.740 63.833 62.100 -0.011 0.000 1.195 56 T CB 0.934 69.795 68.868 -0.012 0.000 0.885 56 T HN -0.140 8.348 8.240 0.043 -0.222 0.424 57 A N 2.182 124.988 122.820 -0.023 0.000 2.586 57 A HA -0.202 4.075 4.320 -0.071 0.000 0.231 57 A C -0.475 177.080 177.584 -0.048 0.000 1.055 57 A CA 0.964 52.976 52.037 -0.041 0.000 0.756 57 A CB 0.875 19.867 19.000 -0.013 0.000 0.988 57 A HN -0.008 8.662 8.150 0.000 -0.520 0.509 58 K N 1.710 122.048 120.400 -0.102 0.000 2.054 58 K HA -0.151 4.079 4.320 -0.150 0.000 0.207 58 K C 0.140 176.767 176.600 0.044 0.000 1.031 58 K CA 2.015 58.246 56.287 -0.094 0.000 0.952 58 K CB 0.518 32.901 32.500 -0.195 0.000 0.775 58 K HN 0.212 8.395 8.250 -0.112 0.000 0.447 59 K N -2.004 118.329 120.400 -0.113 0.000 2.154 59 K HA -0.059 3.878 4.320 -0.638 0.000 0.264 59 K C -0.306 176.094 176.600 -0.333 0.000 1.008 59 K CA 0.784 56.837 56.287 -0.390 0.000 0.937 59 K CB 0.313 32.588 32.500 -0.374 0.000 1.002 59 K HN -0.292 7.887 8.250 -0.118 0.000 0.469 60 G N -0.803 107.656 108.800 -0.569 0.000 2.535 60 G HA2 -0.152 3.706 3.960 -0.170 0.000 0.662 60 G HA3 -0.152 3.767 3.960 -0.070 0.000 0.662 60 G C -0.650 174.340 174.900 0.150 0.000 1.417 60 G CA -0.628 44.372 45.100 -0.167 0.000 0.866 60 G HN -0.360 7.104 8.290 -1.375 0.000 0.647 61 E N 0.870 121.186 120.200 0.193 0.000 2.511 61 E HA -0.229 4.431 4.350 0.518 0.000 0.196 61 E C -0.849 175.897 176.600 0.243 0.000 1.066 61 E CA 1.358 57.942 56.400 0.306 0.000 0.871 61 E CB 0.100 29.903 29.700 0.171 0.000 0.863 61 E HN 0.445 8.858 8.360 0.089 0.000 0.520 62 K N -2.237 118.270 120.400 0.179 0.000 2.387 62 K HA 0.179 4.512 4.320 0.023 0.000 0.203 62 K C -1.577 175.149 176.600 0.210 0.000 1.030 62 K CA -0.971 55.387 56.287 0.118 0.000 1.099 62 K CB 0.589 33.111 32.500 0.037 0.000 0.863 62 K HN -0.317 7.940 8.250 0.143 0.078 0.529 63 S N 0.572 116.449 115.700 0.295 0.000 2.442 63 S HA 0.373 5.194 4.470 0.202 -0.229 0.297 63 S C 0.162 174.943 174.600 0.302 0.000 1.131 63 S CA -0.733 57.628 58.200 0.268 0.000 1.092 63 S CB 1.312 64.656 63.200 0.239 0.000 0.998 63 S HN -0.553 7.797 8.310 0.348 0.169 0.478 64 L N 7.675 129.040 121.223 0.236 0.000 2.362 64 L HA -0.134 4.237 4.340 0.051 0.000 0.219 64 L C -0.624 176.340 176.870 0.157 0.000 1.134 64 L CA 1.260 56.186 54.840 0.143 0.000 0.807 64 L CB 0.092 42.227 42.059 0.126 0.000 0.927 64 L HN 1.005 9.249 8.230 0.213 0.114 0.447 65 Y N -1.886 118.499 120.300 0.141 0.000 2.269 65 Y HA -0.237 4.489 4.550 0.294 0.000 0.294 65 Y C 1.084 177.144 175.900 0.266 0.000 1.120 65 Y CA 3.339 61.567 58.100 0.213 0.000 1.159 65 Y CB 0.881 39.411 38.460 0.117 0.000 1.024 65 Y HN -0.488 7.959 8.280 0.370 0.056 0.532 66 Y N -1.284 119.166 120.300 0.250 0.000 2.483 66 Y HA -0.267 4.398 4.550 0.192 0.000 0.291 66 Y C 0.318 176.227 175.900 0.015 0.000 1.143 66 Y CA 1.744 59.933 58.100 0.149 0.000 1.289 66 Y CB 0.033 38.576 38.460 0.138 0.000 0.983 66 Y HN -0.206 8.303 8.280 0.514 0.079 0.556 67 V N -7.986 111.878 119.914 -0.083 0.000 2.908 67 V HA 0.194 4.111 4.120 -0.339 0.000 0.369 67 V C -1.401 174.519 176.094 -0.289 0.000 1.259 67 V CA -0.415 61.715 62.300 -0.283 0.000 1.406 67 V CB 0.014 31.555 31.823 -0.471 0.000 1.475 67 V HN -0.711 7.333 8.190 0.020 0.158 0.587 68 V N -0.787 118.951 119.914 -0.292 0.000 3.506 68 V HA 0.160 4.023 4.120 -0.429 0.000 0.192 68 V C -1.480 174.265 176.094 -0.583 0.000 1.522 68 V CA 1.802 63.825 62.300 -0.461 0.000 1.124 68 V CB 2.692 34.215 31.823 -0.500 0.000 1.112 68 V HN -0.510 7.474 8.190 -0.233 0.066 0.532 69 H N -0.475 118.363 119.070 -0.386 0.000 2.524 69 H HA 0.351 4.788 4.556 -0.198 0.000 0.297 69 H C -1.072 174.191 175.328 -0.109 0.000 1.115 69 H CA -1.562 54.317 56.048 -0.281 0.000 1.027 69 H CB -0.879 28.587 29.762 -0.493 0.000 1.591 69 H HN -0.159 8.001 8.280 -0.200 0.000 0.543 70 A N 0.720 123.486 122.820 -0.090 0.000 2.394 70 A HA 0.280 4.622 4.320 0.036 0.000 0.333 70 A C -0.620 176.895 177.584 -0.115 0.000 1.397 70 A CA -1.156 50.815 52.037 -0.110 0.000 0.884 70 A CB 0.228 18.965 19.000 -0.439 0.000 1.147 70 A HN -0.297 7.664 8.150 -0.193 0.073 0.505 71 R N 4.271 124.751 120.500 -0.034 0.000 2.254 71 R HA -0.044 4.258 4.340 -0.063 0.000 0.195 71 R C 0.706 176.993 176.300 -0.022 0.000 0.957 71 R CA 0.544 56.624 56.100 -0.032 0.000 1.024 71 R CB 0.407 30.707 30.300 0.000 0.000 0.952 71 R HN 0.295 8.577 8.270 0.020 0.000 0.484 72 G N -0.529 108.270 108.800 -0.001 0.000 2.447 72 G HA2 -0.151 3.820 3.960 0.019 0.000 0.269 72 G HA3 -0.151 3.840 3.960 0.052 0.000 0.269 72 G C -1.398 173.491 174.900 -0.018 0.000 1.455 72 G CA -0.885 44.224 45.100 0.015 0.000 1.061 72 G HN -0.332 7.935 8.290 0.018 0.034 0.545 73 E N -0.384 119.816 120.200 0.001 0.000 2.283 73 E HA -0.042 4.287 4.350 -0.035 0.000 0.278 73 E C -1.187 175.388 176.600 -0.042 0.000 1.027 73 E CA 0.066 56.454 56.400 -0.020 0.000 0.843 73 E CB 0.186 29.884 29.700 -0.003 0.000 1.062 73 E HN 0.015 8.392 8.360 0.029 0.000 0.401 74 L N 2.075 123.246 121.223 -0.087 0.000 2.332 74 L HA 0.349 4.632 4.340 -0.095 0.000 0.242 74 L C -0.014 176.759 176.870 -0.162 0.000 1.127 74 L CA -0.578 54.179 54.840 -0.137 0.000 0.948 74 L CB 2.021 43.942 42.059 -0.229 0.000 1.553 74 L HN 0.233 8.414 8.230 -0.082 0.000 0.419 75 K N -0.221 120.015 120.400 -0.272 0.000 2.284 75 K HA 0.070 4.231 4.320 -0.266 0.000 0.198 75 K C -0.534 175.771 176.600 -0.492 0.000 1.048 75 K CA 0.771 56.805 56.287 -0.422 0.000 0.987 75 K CB 0.186 32.337 32.500 -0.583 0.000 0.800 75 K HN 0.420 8.492 8.250 -0.296 0.000 0.486 76 H N -1.787 117.190 119.070 -0.154 0.000 2.995 76 H HA 0.424 4.919 4.556 -0.102 0.000 0.305 76 H C -0.830 174.428 175.328 -0.118 0.000 1.510 76 H CA -1.192 54.774 56.048 -0.135 0.000 1.376 76 H CB 2.026 31.685 29.762 -0.172 0.000 1.918 76 H HN -0.712 7.393 8.280 -0.292 0.000 0.709 77 T N 3.553 118.140 114.554 0.056 0.000 2.767 77 T HA 0.175 4.497 4.350 -0.046 0.000 0.288 77 T C -0.559 174.089 174.700 -0.088 0.000 0.963 77 T CA 0.402 62.484 62.100 -0.029 0.000 1.019 77 T CB 0.875 69.733 68.868 -0.017 0.000 0.923 77 T HN 0.336 8.632 8.240 0.094 0.000 0.468 78 S N 6.042 121.662 115.700 -0.134 0.000 2.669 78 S HA 0.198 4.539 4.470 -0.215 0.000 0.270 78 S C 0.754 175.209 174.600 -0.241 0.000 1.225 78 S CA -0.457 57.622 58.200 -0.203 0.000 0.991 78 S CB 0.925 63.991 63.200 -0.224 0.000 0.987 78 S HN 0.081 8.318 8.310 -0.122 0.000 0.552 79 C N 1.335 120.432 119.300 -0.337 0.000 2.610 79 C HA -0.202 3.958 4.460 -0.500 0.000 0.285 79 C C 1.796 176.455 174.990 -0.553 0.000 1.267 79 C CA 2.130 60.834 59.018 -0.523 0.000 1.716 79 C CB -1.160 26.249 27.740 -0.551 0.000 2.117 79 C HN 0.464 8.489 8.230 -0.342 0.000 0.481 80 L N -0.013 120.983 121.223 -0.380 0.000 2.197 80 L HA -0.342 3.937 4.340 -0.101 0.000 0.215 80 L C 2.703 179.514 176.870 -0.098 0.000 1.095 80 L CA 3.351 58.080 54.840 -0.184 0.000 0.764 80 L CB -1.531 40.437 42.059 -0.152 0.000 0.897 80 L HN -0.383 7.616 8.230 -0.385 0.000 0.436 81 A N -0.477 122.262 122.820 -0.135 0.000 1.828 81 A HA -0.330 3.961 4.320 -0.048 0.000 0.215 81 A C 1.936 179.499 177.584 -0.035 0.000 1.203 81 A CA 2.865 54.856 52.037 -0.076 0.000 0.614 81 A CB -1.215 17.729 19.000 -0.094 0.000 0.844 81 A HN -0.260 7.660 8.150 -0.191 0.116 0.445 82 C N 0.555 119.823 119.300 -0.053 0.000 2.359 82 C HA -0.542 3.928 4.460 0.017 0.000 0.277 82 C C 1.871 176.924 174.990 0.104 0.000 1.192 82 C CA 3.396 62.424 59.018 0.016 0.000 1.759 82 C CB -2.379 25.373 27.740 0.021 0.000 2.038 82 C HN -0.371 7.796 8.230 -0.106 0.000 0.448 83 H N -0.140 118.926 119.070 -0.006 0.000 2.297 83 H HA -0.598 3.957 4.556 -0.001 0.000 0.289 83 H C 2.317 177.639 175.328 -0.009 0.000 1.105 83 H CA 3.085 59.130 56.048 -0.006 0.000 1.219 83 H CB -0.410 29.346 29.762 -0.010 0.000 1.351 83 H HN 0.362 8.650 8.280 0.013 0.000 0.481 84 S N -2.070 113.701 115.700 0.119 0.000 2.365 84 S HA -0.348 4.158 4.470 0.059 0.000 0.225 84 S C 2.012 176.637 174.600 0.042 0.000 1.039 84 S CA 3.564 61.800 58.200 0.060 0.000 1.033 84 S CB -0.202 63.019 63.200 0.035 0.000 0.887 84 S HN 0.031 8.230 8.310 0.102 0.172 0.447 85 K N 0.148 120.572 120.400 0.040 0.000 2.148 85 K HA -0.261 4.071 4.320 0.020 0.000 0.204 85 K C 1.758 178.375 176.600 0.027 0.000 1.050 85 K CA 2.660 58.964 56.287 0.027 0.000 0.942 85 K CB -0.039 32.474 32.500 0.022 0.000 0.724 85 K HN -0.287 7.897 8.250 0.043 0.091 0.446 86 V N -0.592 119.347 119.914 0.042 0.000 2.229 86 V HA -0.471 3.659 4.120 0.016 0.000 0.243 86 V C 1.680 177.776 176.094 0.003 0.000 1.042 86 V CA 4.081 66.395 62.300 0.023 0.000 1.000 86 V CB 0.347 32.190 31.823 0.033 0.000 0.637 86 V HN 0.063 8.064 8.190 0.068 0.230 0.446 87 V N -4.698 115.217 119.914 0.002 0.000 2.660 87 V HA -0.328 3.873 4.120 -0.023 -0.096 0.257 87 V C 0.817 176.911 176.094 -0.001 0.000 1.088 87 V CA 2.895 65.190 62.300 -0.009 0.000 1.106 87 V CB -0.727 31.093 31.823 -0.006 0.000 0.686 87 V HN 0.541 8.633 8.190 0.017 0.109 0.481 88 A N -0.165 122.659 122.820 0.007 0.000 2.009 88 A HA -0.302 4.023 4.320 0.008 0.000 0.222 88 A C 1.138 178.723 177.584 0.001 0.000 1.175 88 A CA 2.289 54.330 52.037 0.006 0.000 0.651 88 A CB -0.237 18.769 19.000 0.009 0.000 0.815 88 A HN -0.393 7.674 8.150 0.013 0.091 0.459 89 E N -3.574 116.624 120.200 -0.003 0.000 2.166 89 E HA -0.089 4.259 4.350 -0.004 0.000 0.192 89 E C 0.180 176.774 176.600 -0.010 0.000 0.967 89 E CA 1.001 57.398 56.400 -0.006 0.000 0.840 89 E CB 1.271 30.967 29.700 -0.008 0.000 0.795 89 E HN -0.178 8.061 8.360 -0.003 0.120 0.470 90 K N -1.450 118.942 120.400 -0.014 0.000 2.540 90 K HA 0.523 4.834 4.320 -0.015 0.000 0.218 90 K C -1.906 174.684 176.600 -0.016 0.000 1.017 90 K CA -2.589 53.688 56.287 -0.018 0.000 1.029 90 K CB 0.084 32.568 32.500 -0.027 0.000 1.348 90 K HN -0.753 7.391 8.250 -0.014 0.098 0.508 91 P HA -0.045 4.373 4.420 -0.004 0.000 0.247 91 P C -0.324 176.971 177.300 -0.007 0.000 1.225 91 P CA 0.761 63.858 63.100 -0.005 0.000 0.768 91 P CB 0.135 31.834 31.700 -0.001 0.000 1.020 92 E N -3.211 116.981 120.200 -0.013 0.000 2.472 92 E HA 0.098 4.443 4.350 -0.009 0.000 0.196 92 E C 0.523 177.112 176.600 -0.019 0.000 1.033 92 E CA 0.978 57.370 56.400 -0.013 0.000 0.886 92 E CB -0.082 29.610 29.700 -0.014 0.000 0.944 92 E HN 0.328 8.572 8.360 -0.016 0.106 0.492 93 L N -2.395 118.812 121.223 -0.027 0.000 2.693 93 L HA 0.270 4.587 4.340 -0.037 0.000 0.235 93 L C 0.669 177.515 176.870 -0.039 0.000 1.127 93 L CA -0.030 54.785 54.840 -0.041 0.000 0.914 93 L CB 0.695 42.717 42.059 -0.062 0.000 1.193 93 L HN -0.480 7.587 8.230 -0.026 0.148 0.502 94 K N 1.262 121.651 120.400 -0.020 0.000 2.211 94 K HA -0.384 3.931 4.320 -0.007 0.000 0.204 94 K C 0.383 176.986 176.600 0.005 0.000 1.047 94 K CA 3.417 59.701 56.287 -0.004 0.000 0.935 94 K CB -0.303 32.201 32.500 0.007 0.000 0.728 94 K HN 0.220 8.412 8.250 -0.015 0.049 0.452 95 K N -6.587 113.814 120.400 0.001 0.000 2.525 95 K HA -0.121 4.213 4.320 0.024 0.000 0.192 95 K C 0.295 176.899 176.600 0.007 0.000 1.029 95 K CA 1.371 57.665 56.287 0.011 0.000 1.029 95 K CB -1.182 31.324 32.500 0.009 0.000 0.814 95 K HN -0.062 8.163 8.250 -0.005 0.022 0.503 96 D N -0.960 119.431 120.400 -0.015 0.000 2.526 96 D HA 0.241 4.874 4.640 -0.011 0.000 0.293 96 D C 0.309 176.571 176.300 -0.063 0.000 1.081 96 D CA 2.032 56.012 54.000 -0.034 0.000 0.924 96 D CB 3.520 44.285 40.800 -0.058 0.000 1.498 96 D HN 0.107 8.230 8.370 -0.025 0.232 0.497 97 L N -2.100 119.063 121.223 -0.100 0.000 3.029 97 L HA 0.253 4.447 4.340 -0.243 0.000 0.231 97 L C -0.797 176.085 176.870 0.020 0.000 1.327 97 L CA -0.256 54.471 54.840 -0.187 0.000 1.166 97 L CB -1.741 40.082 42.059 -0.393 0.000 1.532 97 L HN 0.474 8.532 8.230 -0.082 0.124 0.473 98 T N -2.078 112.515 114.554 0.065 0.000 3.997 98 T HA -0.063 4.356 4.350 0.115 0.000 0.278 98 T C -0.159 174.594 174.700 0.089 0.000 0.984 98 T CA 0.824 62.979 62.100 0.091 0.000 0.790 98 T CB 1.649 70.559 68.868 0.070 0.000 1.089 98 T HN -0.701 7.501 8.240 0.050 0.068 0.851 99 G N 1.181 110.023 108.800 0.070 0.000 2.225 99 G HA2 -0.186 3.813 3.960 0.066 0.000 0.245 99 G HA3 -0.186 3.893 3.960 0.061 -0.083 0.245 99 G C 0.151 175.126 174.900 0.125 0.000 1.249 99 G CA 0.407 45.553 45.100 0.077 0.000 0.919 99 G HN -0.376 7.942 8.290 0.046 0.000 0.486 100 C N 3.451 122.820 119.300 0.115 0.000 2.518 100 C HA -0.142 4.449 4.460 0.219 0.000 0.279 100 C C 1.356 176.411 174.990 0.108 0.000 1.279 100 C CA 0.170 59.266 59.018 0.129 0.000 1.703 100 C CB -0.448 27.334 27.740 0.071 0.000 2.072 100 C HN 0.287 8.568 8.230 0.085 0.000 0.487 101 A N -0.174 122.689 122.820 0.072 0.000 2.304 101 A HA 0.031 4.395 4.320 0.073 0.000 0.323 101 A C -1.110 176.514 177.584 0.067 0.000 1.195 101 A CA -0.569 51.505 52.037 0.062 0.000 0.826 101 A CB 1.158 20.177 19.000 0.032 0.000 1.184 101 A HN -0.495 7.692 8.150 0.060 0.000 0.496 102 K N 1.752 122.196 120.400 0.073 0.000 3.372 102 K HA -0.374 3.980 4.320 0.056 0.000 0.272 102 K C -1.795 174.838 176.600 0.055 0.000 1.037 102 K CA 0.708 57.028 56.287 0.056 0.000 0.777 102 K CB -1.851 30.671 32.500 0.037 0.000 1.347 102 K HN 0.565 8.866 8.250 0.086 0.000 0.460 103 S N -4.057 111.689 115.700 0.076 0.000 2.638 103 S HA 0.584 5.231 4.470 0.036 -0.155 0.302 103 S C 0.120 174.740 174.600 0.034 0.000 1.096 103 S CA -1.887 56.348 58.200 0.057 0.000 0.953 103 S CB 3.812 67.065 63.200 0.088 0.000 1.107 103 S HN 0.238 8.496 8.310 0.107 0.116 0.503 104 K N 0.060 120.463 120.400 0.005 0.000 2.360 104 K HA -0.171 4.144 4.320 -0.008 0.000 0.201 104 K C 0.209 176.802 176.600 -0.013 0.000 1.046 104 K CA 1.664 57.944 56.287 -0.011 0.000 0.940 104 K CB -0.812 31.666 32.500 -0.037 0.000 0.748 104 K HN 0.199 8.446 8.250 -0.005 0.000 0.465 105 C N -3.692 115.594 119.300 -0.024 0.000 3.096 105 C HA 0.043 4.451 4.460 -0.086 0.000 0.284 105 C C -0.383 174.519 174.990 -0.147 0.000 1.379 105 C CA 0.775 59.722 59.018 -0.118 0.000 1.686 105 C CB 1.300 28.920 27.740 -0.201 0.000 2.129 105 C HN -0.094 8.091 8.230 0.001 0.046 0.586 106 H N -1.280 117.825 119.070 0.059 0.000 2.782 106 H HA 0.451 5.044 4.556 0.061 0.000 0.285 106 H C -1.979 173.375 175.328 0.044 0.000 1.093 106 H CA -2.163 53.920 56.048 0.059 0.000 1.410 106 H CB -0.400 29.406 29.762 0.075 0.000 1.439 106 H HN -0.421 7.881 8.280 0.037 0.000 0.469 107 P HA 0.000 4.462 4.420 0.071 0.000 0.216 107 P CA 0.000 63.151 63.100 0.085 0.000 0.800 107 P CB 0.000 31.736 31.700 0.060 0.000 0.726