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 2i8n_1_A DATA FIRST_RESID 1 DATA SEQUENCE EQLKCCSGIL KEMFAKKHAA YAWPFYKPVD VEALGLHDYC DIIKHPMDMS DATA SEQUENCE TIKSKLEARE YRDAQEFGAD VRLMFSNCYK YNPPDHEVVA MARKLQDVFE DATA SEQUENCE MRFAKMLQ 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 E HA 0.000 4.341 4.350 -0.015 0.000 0.291 1 E C 0.000 176.586 176.600 -0.024 0.000 1.382 1 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 1 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 2 Q N 4.744 124.531 119.800 -0.021 0.000 2.119 2 Q HA -0.310 4.000 4.340 -0.050 0.000 0.201 2 Q C 1.568 177.560 176.000 -0.014 0.000 0.972 2 Q CA 3.449 59.236 55.803 -0.027 0.000 0.847 2 Q CB 0.070 28.798 28.738 -0.015 0.000 0.903 2 Q HN 0.614 8.875 8.270 -0.014 0.000 0.433 3 L N -0.923 120.299 121.223 -0.002 0.000 2.017 3 L HA -0.304 4.029 4.340 -0.012 0.000 0.208 3 L C 2.156 179.017 176.870 -0.015 0.000 1.073 3 L CA 3.338 58.177 54.840 -0.002 0.000 0.745 3 L CB -0.463 41.610 42.059 0.022 0.000 0.894 3 L HN -0.074 8.158 8.230 0.004 0.000 0.432 4 K N -0.756 119.638 120.400 -0.011 0.000 2.097 4 K HA -0.269 4.046 4.320 -0.009 0.000 0.206 4 K C 2.618 179.203 176.600 -0.024 0.000 1.049 4 K CA 3.024 59.303 56.287 -0.014 0.000 0.933 4 K CB -0.384 32.110 32.500 -0.011 0.000 0.717 4 K HN 0.006 8.252 8.250 -0.007 0.000 0.442 5 C N -0.463 118.819 119.300 -0.030 0.000 2.432 5 C HA -0.297 4.139 4.460 -0.040 0.000 0.277 5 C C 2.041 177.013 174.990 -0.030 0.000 1.249 5 C CA 2.580 61.575 59.018 -0.038 0.000 1.725 5 C CB -1.155 26.551 27.740 -0.056 0.000 2.028 5 C HN -0.294 7.908 8.230 -0.029 0.011 0.477 6 C N -0.641 118.644 119.300 -0.025 0.000 2.425 6 C HA -0.348 4.120 4.460 0.012 0.000 0.277 6 C C 2.097 177.027 174.990 -0.100 0.000 1.280 6 C CA 5.454 64.435 59.018 -0.062 0.000 1.744 6 C CB -0.647 26.986 27.740 -0.177 0.000 1.989 6 C HN -0.161 8.054 8.230 -0.025 0.000 0.491 7 S N 0.053 115.713 115.700 -0.067 0.000 2.383 7 S HA -0.382 4.072 4.470 -0.027 0.000 0.229 7 S C 2.040 176.631 174.600 -0.016 0.000 1.030 7 S CA 3.813 61.995 58.200 -0.030 0.000 1.002 7 S CB -0.506 62.689 63.200 -0.009 0.000 0.829 7 S HN -0.197 8.069 8.310 -0.056 0.010 0.467 8 G N 1.167 109.948 108.800 -0.031 0.000 2.440 8 G HA2 -0.238 3.716 3.960 -0.010 0.000 0.218 8 G HA3 -0.238 3.698 3.960 -0.040 0.000 0.218 8 G C 0.870 175.734 174.900 -0.060 0.000 1.154 8 G CA 1.881 46.962 45.100 -0.032 0.000 0.767 8 G HN -0.571 7.593 8.290 -0.036 0.104 0.552 9 I N 2.052 122.547 120.570 -0.125 0.000 2.252 9 I HA -0.480 3.523 4.170 -0.278 0.000 0.245 9 I C 2.306 178.334 176.117 -0.148 0.000 1.102 9 I CA 2.926 64.057 61.300 -0.282 0.000 1.385 9 I CB -0.124 37.530 38.000 -0.578 0.000 1.064 9 I HN -0.931 7.213 8.210 -0.111 0.000 0.414 10 L N -1.225 120.012 121.223 0.022 0.000 2.083 10 L HA -0.359 4.207 4.340 0.375 0.000 0.209 10 L C 2.267 179.257 176.870 0.201 0.000 1.083 10 L CA 2.698 57.663 54.840 0.209 0.000 0.752 10 L CB -0.935 41.232 42.059 0.179 0.000 0.899 10 L HN -0.261 7.954 8.230 -0.025 0.000 0.433 11 K N -1.149 119.325 120.400 0.123 0.000 2.211 11 K HA -0.381 4.051 4.320 0.187 0.000 0.204 11 K C 1.992 178.692 176.600 0.167 0.000 1.047 11 K CA 3.026 59.400 56.287 0.144 0.000 0.935 11 K CB -0.411 32.139 32.500 0.083 0.000 0.728 11 K HN 0.371 8.462 8.250 0.066 0.199 0.452 12 E N -0.404 119.865 120.200 0.115 0.000 2.118 12 E HA -0.336 4.069 4.350 0.092 0.000 0.195 12 E C 1.928 178.638 176.600 0.182 0.000 0.992 12 E CA 2.627 59.091 56.400 0.108 0.000 0.804 12 E CB -0.251 29.469 29.700 0.035 0.000 0.741 12 E HN -0.622 7.636 8.360 0.068 0.142 0.458 13 M N -2.107 117.648 119.600 0.257 0.000 2.149 13 M HA -0.312 4.352 4.480 0.308 0.000 0.261 13 M C 0.696 177.119 176.300 0.205 0.000 1.064 13 M CA 2.791 58.272 55.300 0.302 0.000 1.102 13 M CB 0.253 33.120 32.600 0.445 0.000 1.369 13 M HN -0.487 7.846 8.290 0.262 0.114 0.408 14 F N -4.262 115.769 119.950 0.135 0.000 2.647 14 F HA 0.050 4.614 4.527 0.062 0.000 0.300 14 F C -0.828 175.021 175.800 0.081 0.000 1.106 14 F CA -1.318 56.738 58.000 0.094 0.000 1.313 14 F CB 0.559 39.628 39.000 0.116 0.000 1.007 14 F HN -0.743 7.683 8.300 0.403 0.116 0.536 15 A N -3.012 119.920 122.820 0.187 0.000 2.423 15 A HA 0.096 4.506 4.320 0.150 0.000 0.246 15 A C -0.697 176.928 177.584 0.068 0.000 1.278 15 A CA -0.141 51.973 52.037 0.128 0.000 0.903 15 A CB 0.099 19.161 19.000 0.105 0.000 0.997 15 A HN -0.347 7.696 8.150 0.176 0.213 0.510 16 K N -4.766 115.652 120.400 0.031 0.000 3.291 16 K HA -0.460 3.837 4.320 -0.038 0.000 0.290 16 K C -0.114 176.493 176.600 0.011 0.000 1.235 16 K CA 1.396 57.681 56.287 -0.003 0.000 0.848 16 K CB -1.987 30.511 32.500 -0.002 0.000 1.295 16 K HN -0.025 8.157 8.250 0.017 0.078 0.497 17 K N -3.051 117.374 120.400 0.043 0.000 2.387 17 K HA 0.055 4.385 4.320 0.015 0.000 0.197 17 K C 0.525 177.168 176.600 0.071 0.000 1.127 17 K CA 1.085 57.400 56.287 0.046 0.000 0.950 17 K CB 2.185 34.719 32.500 0.056 0.000 1.017 17 K HN -0.494 7.766 8.250 0.066 0.030 0.519 18 H N -2.326 116.756 119.070 0.020 0.000 2.904 18 H HA 0.094 4.652 4.556 0.004 0.000 0.242 18 H C -0.807 174.593 175.328 0.119 0.000 1.193 18 H CA -0.283 55.795 56.048 0.050 0.000 0.946 18 H CB 0.760 30.558 29.762 0.060 0.000 2.135 18 H HN -0.594 7.784 8.280 0.164 0.000 0.652 19 A N 0.279 123.162 122.820 0.106 0.000 1.930 19 A HA -0.034 4.376 4.320 0.032 -0.070 0.215 19 A C -0.269 177.400 177.584 0.141 0.000 1.176 19 A CA 1.807 53.875 52.037 0.052 0.000 0.632 19 A CB -0.100 18.842 19.000 -0.096 0.000 0.819 19 A HN -0.073 8.112 8.150 0.058 0.000 0.445 20 A N -3.001 119.851 122.820 0.052 0.000 1.930 20 A HA -0.125 4.097 4.320 -0.164 0.000 0.217 20 A C 2.170 179.807 177.584 0.089 0.000 1.175 20 A CA 2.232 54.259 52.037 -0.016 0.000 0.627 20 A CB -0.361 18.596 19.000 -0.073 0.000 0.815 20 A HN 0.078 8.245 8.150 0.027 0.000 0.443 21 Y N -2.604 117.639 120.300 -0.095 0.000 2.314 21 Y HA -0.226 4.311 4.550 -0.022 0.000 0.293 21 Y C 0.283 176.281 175.900 0.164 0.000 1.129 21 Y CA 1.813 59.879 58.100 -0.057 0.000 1.201 21 Y CB -0.484 37.727 38.460 -0.414 0.000 0.999 21 Y HN -0.184 8.276 8.280 0.300 0.000 0.541 22 A N -4.482 118.574 122.820 0.393 0.000 2.460 22 A HA 0.103 4.676 4.320 0.422 0.000 0.258 22 A C -0.458 177.311 177.584 0.308 0.000 1.300 22 A CA -0.586 51.692 52.037 0.402 0.000 0.913 22 A CB -0.763 18.512 19.000 0.458 0.000 1.031 22 A HN -0.510 7.766 8.150 0.355 0.087 0.512 23 W N 0.659 121.985 121.300 0.043 0.000 2.408 23 W HA -0.028 4.549 4.660 -0.139 0.000 0.311 23 W C -0.688 175.865 176.519 0.056 0.000 1.190 23 W CA 4.618 61.943 57.345 -0.033 0.000 1.321 23 W CB -1.224 28.189 29.460 -0.077 0.000 1.143 23 W HN -0.522 7.699 8.180 0.380 0.187 0.501 24 P HA -0.116 4.354 4.420 0.085 0.000 0.241 24 P C -0.943 176.400 177.300 0.073 0.000 1.191 24 P CA 1.463 64.647 63.100 0.141 0.000 0.771 24 P CB -0.427 31.348 31.700 0.126 0.000 0.929 25 F N -3.097 116.919 119.950 0.111 0.000 2.818 25 F HA 0.217 4.767 4.527 0.038 0.000 0.369 25 F C -1.798 174.095 175.800 0.155 0.000 1.327 25 F CA -1.591 56.463 58.000 0.089 0.000 1.211 25 F CB -0.243 38.802 39.000 0.075 0.000 1.036 25 F HN -0.534 7.813 8.300 0.364 0.171 0.510 26 Y N 0.304 120.678 120.300 0.124 0.000 2.422 26 Y HA -0.060 4.569 4.550 0.133 0.000 0.291 26 Y C -1.053 174.862 175.900 0.026 0.000 1.144 26 Y CA 1.260 59.406 58.100 0.076 0.000 1.208 26 Y CB 2.125 40.584 38.460 -0.002 0.000 1.195 26 Y HN -0.728 7.702 8.280 0.251 0.000 0.535 27 K N -1.662 118.772 120.400 0.056 0.000 2.126 27 K HA 0.111 4.392 4.320 -0.066 0.000 0.257 27 K C -1.861 174.692 176.600 -0.079 0.000 1.007 27 K CA -1.611 54.649 56.287 -0.045 0.000 0.928 27 K CB -0.877 31.586 32.500 -0.062 0.000 1.013 27 K HN -0.053 8.241 8.250 0.073 0.000 0.473 28 P HA -0.051 4.464 4.420 -0.113 -0.162 0.288 28 P C -0.405 176.784 177.300 -0.185 0.000 1.291 28 P CA -0.469 62.552 63.100 -0.132 0.000 0.766 28 P CB 0.742 32.365 31.700 -0.129 0.000 1.242 29 V N -4.410 115.350 119.914 -0.256 0.000 2.220 29 V HA 0.204 4.163 4.120 -0.267 0.000 0.265 29 V C -0.959 174.964 176.094 -0.286 0.000 1.078 29 V CA -1.691 60.410 62.300 -0.331 0.000 0.872 29 V CB 0.054 31.526 31.823 -0.585 0.000 1.121 29 V HN -0.229 7.873 8.190 -0.260 -0.068 0.460 30 D N 7.900 128.188 120.400 -0.185 0.000 2.368 30 D HA -0.073 4.484 4.640 -0.138 0.000 0.268 30 D C 0.484 176.714 176.300 -0.116 0.000 1.298 30 D CA 0.585 54.504 54.000 -0.136 0.000 0.938 30 D CB 0.119 40.862 40.800 -0.095 0.000 1.101 30 D HN 0.019 8.290 8.370 -0.165 0.000 0.509 31 V N 6.890 126.735 119.914 -0.115 0.000 2.407 31 V HA -0.412 3.675 4.120 -0.054 0.000 0.248 31 V C 1.368 177.453 176.094 -0.015 0.000 1.055 31 V CA 3.877 66.143 62.300 -0.057 0.000 1.049 31 V CB 0.346 32.148 31.823 -0.036 0.000 0.662 31 V HN 0.070 8.179 8.190 -0.135 0.000 0.455 32 E N 0.130 120.313 120.200 -0.028 0.000 2.046 32 E HA -0.187 4.162 4.350 -0.002 0.000 0.190 32 E C 0.788 177.379 176.600 -0.016 0.000 0.982 32 E CA 2.187 58.577 56.400 -0.016 0.000 0.800 32 E CB -0.447 29.239 29.700 -0.024 0.000 0.756 32 E HN 0.292 8.612 8.360 -0.045 0.013 0.449 33 A N -1.520 121.282 122.820 -0.030 0.000 1.872 33 A HA -0.113 4.194 4.320 -0.021 0.000 0.214 33 A C 0.990 178.562 177.584 -0.021 0.000 1.187 33 A CA 1.883 53.903 52.037 -0.028 0.000 0.614 33 A CB -0.202 18.774 19.000 -0.040 0.000 0.826 33 A HN -0.369 7.756 8.150 -0.042 0.000 0.442 34 L N -4.187 117.019 121.223 -0.028 0.000 2.341 34 L HA -0.017 4.314 4.340 -0.014 0.000 0.214 34 L C 0.511 177.390 176.870 0.016 0.000 1.115 34 L CA 0.419 55.249 54.840 -0.016 0.000 0.820 34 L CB 0.390 42.425 42.059 -0.039 0.000 0.944 34 L HN 0.423 8.515 8.230 -0.044 0.111 0.452 35 G N -0.505 108.311 108.800 0.027 0.000 2.385 35 G HA2 -0.281 3.799 3.960 0.072 0.000 0.294 35 G HA3 -0.281 3.718 3.960 0.065 0.000 0.294 35 G C -0.368 174.600 174.900 0.114 0.000 1.070 35 G CA 0.324 45.466 45.100 0.069 0.000 1.172 35 G HN -0.390 7.781 8.290 0.009 0.125 0.516 36 L N -4.122 117.167 121.223 0.109 0.000 2.637 36 L HA 0.537 4.936 4.340 0.100 0.000 0.241 36 L C 0.285 177.230 176.870 0.125 0.000 1.398 36 L CA -1.819 53.093 54.840 0.121 0.000 0.895 36 L CB -0.803 41.356 42.059 0.166 0.000 1.183 36 L HN -0.767 7.510 8.230 0.077 0.000 0.497 37 H N -0.116 118.999 119.070 0.076 0.000 2.518 37 H HA -0.244 4.348 4.556 0.060 0.000 0.289 37 H C 1.143 176.525 175.328 0.089 0.000 1.051 37 H CA 2.358 58.446 56.048 0.066 0.000 1.280 37 H CB -0.094 29.691 29.762 0.038 0.000 1.380 37 H HN 0.004 8.498 8.280 0.356 0.000 0.566 38 D N -1.002 119.164 120.400 -0.389 0.000 2.317 38 D HA -0.180 4.322 4.640 -0.231 0.000 0.211 38 D C 0.786 177.082 176.300 -0.006 0.000 0.966 38 D CA 1.919 55.772 54.000 -0.246 0.000 0.876 38 D CB -0.088 40.536 40.800 -0.293 0.000 0.927 38 D HN -0.030 8.004 8.370 -0.474 0.052 0.519 39 Y N 0.698 120.995 120.300 -0.004 0.000 2.165 39 Y HA -0.367 4.292 4.550 0.181 0.000 0.286 39 Y C 1.701 177.628 175.900 0.044 0.000 1.155 39 Y CA 4.123 62.265 58.100 0.070 0.000 1.164 39 Y CB 0.127 38.598 38.460 0.019 0.000 0.978 39 Y HN -0.296 7.942 8.280 0.194 0.159 0.513 40 C N -1.705 117.726 119.300 0.219 0.000 2.422 40 C HA -0.268 4.432 4.460 0.158 -0.145 0.279 40 C C 1.667 176.709 174.990 0.087 0.000 1.305 40 C CA 3.706 62.807 59.018 0.138 0.000 1.757 40 C CB -1.074 26.722 27.740 0.094 0.000 1.962 40 C HN -0.237 8.103 8.230 0.198 0.008 0.499 41 D N -0.590 119.843 120.400 0.055 0.000 2.123 41 D HA -0.145 4.513 4.640 0.031 0.000 0.200 41 D C 1.402 177.705 176.300 0.004 0.000 0.976 41 D CA 2.763 56.776 54.000 0.022 0.000 0.831 41 D CB 0.232 41.031 40.800 -0.003 0.000 0.974 41 D HN -0.781 7.504 8.370 0.054 0.118 0.469 42 I N -2.406 118.153 120.570 -0.018 0.000 2.233 42 I HA -0.299 3.838 4.170 -0.056 0.000 0.243 42 I C -0.260 175.857 176.117 -0.001 0.000 1.093 42 I CA 2.800 64.070 61.300 -0.050 0.000 1.380 42 I CB 1.072 38.994 38.000 -0.131 0.000 1.067 42 I HN -0.245 7.955 8.210 -0.016 0.000 0.413 43 I N -2.645 117.952 120.570 0.045 0.000 2.410 43 I HA 0.276 4.498 4.170 0.088 0.000 0.286 43 I C -0.163 176.034 176.117 0.133 0.000 1.009 43 I CA -3.357 58.009 61.300 0.110 0.000 1.111 43 I CB 0.260 38.369 38.000 0.181 0.000 1.262 43 I HN 0.208 8.336 8.210 0.054 0.115 0.443 44 K N 6.878 127.346 120.400 0.114 0.000 2.155 44 K HA -0.187 4.182 4.320 0.083 0.000 0.203 44 K C -0.322 176.353 176.600 0.125 0.000 1.052 44 K CA 1.910 58.261 56.287 0.106 0.000 0.948 44 K CB 0.259 32.819 32.500 0.100 0.000 0.728 44 K HN 0.446 8.758 8.250 0.104 0.000 0.448 45 H N 0.380 119.489 119.070 0.065 0.000 2.423 45 H HA 0.367 4.946 4.556 0.037 0.000 0.237 45 H C -2.313 173.052 175.328 0.063 0.000 1.391 45 H CA -2.430 53.647 56.048 0.048 0.000 1.453 45 H CB 1.229 31.009 29.762 0.029 0.000 1.484 45 H HN -0.138 8.271 8.280 0.214 0.000 0.505 46 P HA 0.135 4.687 4.420 0.221 0.000 0.276 46 P C -1.242 176.074 177.300 0.028 0.000 1.243 46 P CA 0.156 63.324 63.100 0.114 0.000 0.768 46 P CB 0.318 32.045 31.700 0.045 0.000 0.856 47 M N 4.107 123.743 119.600 0.059 0.000 2.619 47 M HA 0.272 4.741 4.480 -0.017 0.000 0.297 47 M C -2.117 174.175 176.300 -0.014 0.000 1.229 47 M CA -0.657 54.651 55.300 0.013 0.000 0.860 47 M CB 4.408 37.032 32.600 0.040 0.000 1.741 47 M HN 0.002 8.352 8.290 0.100 0.000 0.462 48 D N -1.935 118.438 120.400 -0.044 0.000 2.579 48 D HA 0.351 5.001 4.640 0.017 0.000 0.257 48 D C -0.310 175.944 176.300 -0.077 0.000 1.176 48 D CA -0.829 53.156 54.000 -0.025 0.000 0.914 48 D CB 3.832 44.621 40.800 -0.017 0.000 1.431 48 D HN -0.536 7.800 8.370 -0.057 0.000 0.454 49 M N 1.614 121.171 119.600 -0.071 0.000 2.108 49 M HA -0.352 4.045 4.480 -0.137 0.000 0.261 49 M C 1.764 177.965 176.300 -0.165 0.000 1.066 49 M CA 3.666 58.892 55.300 -0.125 0.000 1.107 49 M CB 0.287 32.828 32.600 -0.099 0.000 1.356 49 M HN 0.731 9.027 8.290 0.009 0.000 0.406 50 S N -1.298 114.290 115.700 -0.188 0.000 2.382 50 S HA -0.325 3.993 4.470 -0.253 0.000 0.228 50 S C 2.007 176.541 174.600 -0.111 0.000 1.027 50 S CA 4.045 62.132 58.200 -0.189 0.000 0.991 50 S CB -0.910 62.191 63.200 -0.165 0.000 0.823 50 S HN -0.268 7.945 8.310 -0.150 0.007 0.469 51 T N 4.317 118.814 114.554 -0.094 0.000 2.737 51 T HA -0.316 3.990 4.350 -0.073 0.000 0.265 51 T C 2.086 176.750 174.700 -0.060 0.000 1.038 51 T CA 4.292 66.347 62.100 -0.075 0.000 1.144 51 T CB -0.402 68.423 68.868 -0.072 0.000 0.866 51 T HN -0.191 7.890 8.240 -0.098 0.100 0.434 52 I N 1.671 122.199 120.570 -0.070 0.000 2.202 52 I HA -0.450 3.709 4.170 -0.019 0.000 0.242 52 I C 1.892 178.078 176.117 0.116 0.000 1.091 52 I CA 3.979 65.249 61.300 -0.051 0.000 1.368 52 I CB -0.376 37.463 38.000 -0.268 0.000 1.058 52 I HN -0.046 8.107 8.210 -0.095 0.000 0.410 53 K N -0.911 119.537 120.400 0.079 0.000 2.147 53 K HA -0.373 4.140 4.320 0.322 0.000 0.205 53 K C 2.333 179.001 176.600 0.113 0.000 1.049 53 K CA 3.400 59.781 56.287 0.156 0.000 0.936 53 K CB -0.373 32.152 32.500 0.042 0.000 0.722 53 K HN 0.318 8.451 8.250 -0.012 0.110 0.446 54 S N -1.296 114.421 115.700 0.028 0.000 2.370 54 S HA -0.338 4.132 4.470 0.000 0.000 0.226 54 S C 1.796 176.398 174.600 0.004 0.000 1.033 54 S CA 3.518 61.717 58.200 -0.000 0.000 1.011 54 S CB -0.364 62.813 63.200 -0.038 0.000 0.852 54 S HN 0.024 8.215 8.310 -0.006 0.116 0.457 55 K N 1.088 121.477 120.400 -0.018 0.000 2.026 55 K HA -0.275 3.960 4.320 -0.142 0.000 0.208 55 K C 2.003 178.606 176.600 0.005 0.000 1.048 55 K CA 2.756 58.960 56.287 -0.138 0.000 0.929 55 K CB -0.407 31.791 32.500 -0.503 0.000 0.713 55 K HN -0.818 7.422 8.250 -0.002 0.009 0.439 56 L N -1.192 120.206 121.223 0.291 0.000 2.083 56 L HA -0.281 4.309 4.340 0.417 0.000 0.209 56 L C 2.314 179.286 176.870 0.170 0.000 1.083 56 L CA 3.132 58.197 54.840 0.376 0.000 0.752 56 L CB -0.303 42.043 42.059 0.478 0.000 0.899 56 L HN -0.666 7.800 8.230 0.392 0.000 0.433 57 E N 0.277 120.546 120.200 0.115 0.000 2.110 57 E HA -0.351 4.035 4.350 0.060 0.000 0.193 57 E C 1.232 177.854 176.600 0.037 0.000 0.988 57 E CA 2.905 59.340 56.400 0.059 0.000 0.804 57 E CB -0.184 29.535 29.700 0.032 0.000 0.745 57 E HN 0.175 8.510 8.360 0.126 0.101 0.458 58 A N -3.892 118.943 122.820 0.024 0.000 2.327 58 A HA 0.078 4.402 4.320 0.007 0.000 0.228 58 A C -0.844 176.748 177.584 0.014 0.000 1.275 58 A CA -0.999 51.042 52.037 0.007 0.000 0.875 58 A CB -0.024 18.967 19.000 -0.015 0.000 0.925 58 A HN -0.482 7.585 8.150 0.023 0.097 0.493 59 R N -4.147 116.378 120.500 0.042 0.000 3.770 59 R HA -0.417 3.973 4.340 0.085 0.000 0.305 59 R C 0.089 176.414 176.300 0.041 0.000 1.184 59 R CA 1.369 57.502 56.100 0.054 0.000 0.823 59 R CB -2.176 28.146 30.300 0.037 0.000 1.285 59 R HN -0.327 7.771 8.270 0.059 0.208 0.499 60 E N -4.950 115.252 120.200 0.004 0.000 2.112 60 E HA -0.148 4.179 4.350 -0.038 0.000 0.190 60 E C 0.265 176.842 176.600 -0.038 0.000 0.979 60 E CA 1.991 58.352 56.400 -0.064 0.000 0.814 60 E CB 0.503 30.099 29.700 -0.173 0.000 0.762 60 E HN -0.242 8.090 8.360 0.003 0.030 0.460 61 Y N -0.223 120.123 120.300 0.077 0.000 2.637 61 Y HA -0.092 4.517 4.550 0.099 0.000 0.350 61 Y C 0.485 176.434 175.900 0.081 0.000 1.069 61 Y CA 0.859 59.022 58.100 0.105 0.000 1.397 61 Y CB -1.064 37.506 38.460 0.183 0.000 1.163 61 Y HN -0.781 7.576 8.280 0.128 0.000 0.527 62 R N 2.895 123.535 120.500 0.234 0.000 2.153 62 R HA -0.127 4.285 4.340 0.120 0.000 0.218 62 R C -0.902 175.481 176.300 0.139 0.000 1.072 62 R CA 1.278 57.466 56.100 0.146 0.000 0.990 62 R CB 0.924 31.285 30.300 0.101 0.000 0.889 62 R HN -0.063 8.346 8.270 0.231 0.000 0.452 63 D N -6.269 114.238 120.400 0.177 0.000 2.583 63 D HA 0.126 4.824 4.640 0.096 0.000 0.248 63 D C -0.945 175.433 176.300 0.130 0.000 1.209 63 D CA -0.936 53.140 54.000 0.127 0.000 0.848 63 D CB 2.776 43.638 40.800 0.103 0.000 1.431 63 D HN -0.927 7.593 8.370 0.251 0.000 0.436 64 A N 0.848 123.730 122.820 0.103 0.000 2.119 64 A HA -0.090 4.250 4.320 0.033 0.000 0.217 64 A C 1.651 179.339 177.584 0.174 0.000 1.153 64 A CA 2.391 54.505 52.037 0.129 0.000 0.692 64 A CB -0.029 19.128 19.000 0.262 0.000 0.799 64 A HN 0.400 8.605 8.150 0.091 0.000 0.458 65 Q N -1.816 118.075 119.800 0.152 0.000 2.084 65 Q HA -0.333 4.096 4.340 0.149 0.000 0.202 65 Q C 2.465 178.548 176.000 0.139 0.000 0.978 65 Q CA 3.316 59.202 55.803 0.138 0.000 0.844 65 Q CB -0.509 28.292 28.738 0.106 0.000 0.898 65 Q HN 0.199 8.503 8.270 0.132 0.045 0.426 66 E N -0.361 119.946 120.200 0.178 0.000 2.106 66 E HA -0.260 4.195 4.350 0.176 0.000 0.192 66 E C 2.205 178.956 176.600 0.250 0.000 0.984 66 E CA 2.447 58.994 56.400 0.246 0.000 0.806 66 E CB -0.264 29.658 29.700 0.369 0.000 0.750 66 E HN -0.586 7.886 8.360 0.187 0.000 0.458 67 F N 0.656 120.496 119.950 -0.183 0.000 2.084 67 F HA -0.253 3.829 4.527 -0.741 0.000 0.296 67 F C 1.655 177.321 175.800 -0.224 0.000 1.111 67 F CA 3.190 60.844 58.000 -0.578 0.000 1.224 67 F CB 0.075 38.559 39.000 -0.861 0.000 0.991 67 F HN -0.876 7.401 8.300 0.092 0.079 0.471 68 G N -2.577 106.311 108.800 0.146 0.000 2.442 68 G HA2 -0.503 3.480 3.960 0.038 0.000 0.219 68 G HA3 -0.503 3.495 3.960 0.063 0.000 0.219 68 G C 0.393 175.296 174.900 0.006 0.000 1.141 68 G CA 2.110 47.243 45.100 0.055 0.000 0.763 68 G HN 0.460 8.751 8.290 0.180 0.107 0.554 69 A N 1.231 124.068 122.820 0.028 0.000 1.908 69 A HA -0.299 4.031 4.320 0.016 0.000 0.218 69 A C 2.027 179.601 177.584 -0.018 0.000 1.181 69 A CA 3.125 55.171 52.037 0.016 0.000 0.627 69 A CB -0.620 18.402 19.000 0.038 0.000 0.818 69 A HN -0.367 7.807 8.150 0.062 0.013 0.445 70 D N -1.578 118.794 120.400 -0.047 0.000 2.149 70 D HA -0.194 4.411 4.640 -0.059 0.000 0.201 70 D C 2.304 178.536 176.300 -0.113 0.000 0.972 70 D CA 3.644 57.593 54.000 -0.084 0.000 0.835 70 D CB 0.020 40.765 40.800 -0.090 0.000 0.966 70 D HN -0.730 7.618 8.370 -0.036 0.000 0.476 71 V N 0.538 120.355 119.914 -0.162 0.000 2.295 71 V HA -0.548 3.500 4.120 -0.120 0.000 0.246 71 V C 1.885 178.043 176.094 0.106 0.000 1.049 71 V CA 4.644 66.900 62.300 -0.074 0.000 1.024 71 V CB -0.615 31.154 31.823 -0.088 0.000 0.648 71 V HN 0.124 8.116 8.190 -0.208 0.074 0.447 72 R N -1.188 119.335 120.500 0.037 0.000 2.096 72 R HA -0.247 4.125 4.340 0.053 0.000 0.235 72 R C 2.572 178.916 176.300 0.074 0.000 1.127 72 R CA 2.311 58.439 56.100 0.046 0.000 0.968 72 R CB -0.748 29.548 30.300 -0.007 0.000 0.861 72 R HN -0.013 8.250 8.270 -0.011 0.000 0.440 73 L N 0.798 122.042 121.223 0.033 0.000 2.027 73 L HA -0.248 4.111 4.340 0.031 0.000 0.206 73 L C 1.839 178.737 176.870 0.047 0.000 1.074 73 L CA 3.151 58.006 54.840 0.025 0.000 0.745 73 L CB -0.052 41.996 42.059 -0.019 0.000 0.898 73 L HN -0.394 7.830 8.230 0.008 0.011 0.433 74 M N -0.139 119.475 119.600 0.023 0.000 2.117 74 M HA -0.401 4.093 4.480 0.024 0.000 0.262 74 M C 2.076 178.369 176.300 -0.012 0.000 1.065 74 M CA 3.179 58.474 55.300 -0.009 0.000 1.114 74 M CB -0.372 32.171 32.600 -0.095 0.000 1.361 74 M HN 0.179 8.364 8.290 0.002 0.107 0.408 75 F N -0.681 119.235 119.950 -0.056 0.000 2.126 75 F HA -0.461 4.029 4.527 -0.063 0.000 0.299 75 F C 2.244 178.056 175.800 0.019 0.000 1.096 75 F CA 4.601 62.571 58.000 -0.050 0.000 1.255 75 F CB -0.419 38.525 39.000 -0.093 0.000 0.997 75 F HN 0.376 8.792 8.300 0.193 0.000 0.479 76 S N -1.383 114.444 115.700 0.212 0.000 2.368 76 S HA -0.402 4.180 4.470 0.188 0.000 0.225 76 S C 2.360 177.070 174.600 0.183 0.000 1.030 76 S CA 3.450 61.754 58.200 0.173 0.000 0.999 76 S CB -0.307 62.960 63.200 0.111 0.000 0.844 76 S HN -0.308 8.116 8.310 0.191 0.000 0.459 77 N N 1.497 120.279 118.700 0.138 0.000 2.142 77 N HA -0.219 4.596 4.740 0.126 0.000 0.186 77 N C 1.912 177.515 175.510 0.154 0.000 1.023 77 N CA 3.095 56.224 53.050 0.132 0.000 0.852 77 N CB -0.163 38.396 38.487 0.120 0.000 0.998 77 N HN -0.589 7.861 8.380 0.116 0.000 0.424 78 C N 0.719 120.098 119.300 0.132 0.000 2.413 78 C HA -0.451 4.114 4.460 0.175 0.000 0.277 78 C C 1.128 176.251 174.990 0.222 0.000 1.265 78 C CA 5.370 64.471 59.018 0.138 0.000 1.752 78 C CB 0.022 27.733 27.740 -0.048 0.000 1.998 78 C HN 0.822 8.993 8.230 0.090 0.113 0.489 79 Y N -0.441 119.918 120.300 0.099 0.000 2.256 79 Y HA -0.407 4.215 4.550 0.120 0.000 0.288 79 Y C 0.677 176.638 175.900 0.101 0.000 1.155 79 Y CA 2.969 61.135 58.100 0.111 0.000 1.203 79 Y CB -0.180 38.346 38.460 0.110 0.000 0.980 79 Y HN -0.332 8.133 8.280 0.325 0.010 0.530 80 K N -2.673 117.778 120.400 0.085 0.000 2.025 80 K HA -0.330 3.916 4.320 -0.123 0.000 0.207 80 K C 1.555 178.132 176.600 -0.039 0.000 1.049 80 K CA 2.460 58.733 56.287 -0.024 0.000 0.933 80 K CB 0.001 32.520 32.500 0.031 0.000 0.714 80 K HN -0.630 7.610 8.250 0.185 0.121 0.438 81 Y N -2.408 117.852 120.300 -0.067 0.000 2.220 81 Y HA -0.168 4.303 4.550 -0.130 0.000 0.291 81 Y C 0.562 176.442 175.900 -0.034 0.000 1.129 81 Y CA 1.668 59.714 58.100 -0.090 0.000 1.161 81 Y CB 0.733 39.118 38.460 -0.126 0.000 0.997 81 Y HN -0.847 7.552 8.280 0.199 0.000 0.522 82 N N 0.812 119.672 118.700 0.267 0.000 2.429 82 N HA 0.087 5.029 4.740 0.336 0.000 0.271 82 N C -2.000 173.557 175.510 0.078 0.000 1.272 82 N CA -0.379 52.812 53.050 0.234 0.000 0.921 82 N CB -0.002 38.634 38.487 0.248 0.000 1.128 82 N HN 0.065 8.486 8.380 0.254 0.111 0.481 83 P HA 0.200 4.572 4.420 -0.080 0.000 0.276 83 P C -2.531 174.789 177.300 0.034 0.000 1.253 83 P CA -1.622 61.473 63.100 -0.009 0.000 0.766 83 P CB -0.492 31.178 31.700 -0.049 0.000 0.845 84 P HA -0.159 4.309 4.420 0.080 0.000 0.270 84 P C -0.981 176.357 177.300 0.064 0.000 1.221 84 P CA 0.185 63.305 63.100 0.033 0.000 0.788 84 P CB 0.302 31.997 31.700 -0.008 0.000 0.904 85 D N -4.657 115.802 120.400 0.098 0.000 2.746 85 D HA -0.351 4.350 4.640 0.101 0.000 0.236 85 D C -1.585 174.811 176.300 0.159 0.000 1.129 85 D CA 1.237 55.295 54.000 0.097 0.000 0.691 85 D CB -0.644 40.184 40.800 0.047 0.000 1.077 85 D HN 0.209 8.646 8.370 0.111 0.000 0.432 86 H N -1.719 117.388 119.070 0.061 0.000 2.768 86 H HA 0.256 4.841 4.556 0.048 0.000 0.371 86 H C 0.146 175.519 175.328 0.076 0.000 1.151 86 H CA -1.097 54.989 56.048 0.063 0.000 1.165 86 H CB 2.525 32.329 29.762 0.071 0.000 1.722 86 H HN -0.488 7.931 8.280 0.232 0.000 0.543 87 E N 5.542 125.706 120.200 -0.061 0.000 2.085 87 E HA -0.298 4.045 4.350 -0.012 0.000 0.194 87 E C 1.665 178.202 176.600 -0.104 0.000 0.994 87 E CA 3.524 59.862 56.400 -0.103 0.000 0.801 87 E CB 0.100 29.708 29.700 -0.152 0.000 0.743 87 E HN 0.680 9.015 8.360 -0.042 0.000 0.453 88 V N -5.635 114.138 119.914 -0.234 0.000 2.407 88 V HA -0.283 3.860 4.120 0.039 0.000 0.248 88 V C 1.483 177.652 176.094 0.125 0.000 1.055 88 V CA 2.948 65.240 62.300 -0.012 0.000 1.049 88 V CB -0.272 31.565 31.823 0.022 0.000 0.662 88 V HN -0.229 7.586 8.190 -0.624 0.000 0.455 89 V N 0.675 120.678 119.914 0.148 0.000 2.307 89 V HA -0.510 3.752 4.120 0.235 0.000 0.245 89 V C 1.664 177.877 176.094 0.197 0.000 1.045 89 V CA 3.787 66.215 62.300 0.212 0.000 1.024 89 V CB -0.739 31.228 31.823 0.240 0.000 0.651 89 V HN -0.948 7.207 8.190 0.121 0.108 0.449 90 A N -0.557 122.361 122.820 0.162 0.000 1.933 90 A HA -0.356 4.064 4.320 0.167 0.000 0.218 90 A C 2.075 179.783 177.584 0.206 0.000 1.175 90 A CA 3.138 55.274 52.037 0.164 0.000 0.628 90 A CB -0.783 18.297 19.000 0.134 0.000 0.814 90 A HN -0.489 7.743 8.150 0.138 0.000 0.444 91 M N -1.462 118.258 119.600 0.199 0.000 2.117 91 M HA -0.466 4.292 4.480 0.462 0.000 0.262 91 M C 2.110 178.592 176.300 0.303 0.000 1.065 91 M CA 3.990 59.471 55.300 0.302 0.000 1.114 91 M CB -0.025 32.695 32.600 0.200 0.000 1.361 91 M HN -0.165 8.197 8.290 0.138 0.010 0.408 92 A N -0.957 121.980 122.820 0.194 0.000 1.858 92 A HA -0.391 3.970 4.320 0.068 0.000 0.216 92 A C 1.874 179.669 177.584 0.350 0.000 1.190 92 A CA 3.243 55.374 52.037 0.157 0.000 0.617 92 A CB -0.750 18.259 19.000 0.014 0.000 0.827 92 A HN -0.173 8.079 8.150 0.169 0.000 0.443 93 R N -2.222 118.437 120.500 0.265 0.000 2.091 93 R HA -0.331 4.096 4.340 0.146 0.000 0.238 93 R C 2.342 178.725 176.300 0.137 0.000 1.136 93 R CA 2.945 59.148 56.100 0.172 0.000 0.959 93 R CB -0.325 30.045 30.300 0.117 0.000 0.856 93 R HN -0.276 8.134 8.270 0.233 0.000 0.437 94 K N 0.554 121.071 120.400 0.195 0.000 2.057 94 K HA -0.282 4.115 4.320 0.128 0.000 0.207 94 K C 2.331 179.034 176.600 0.172 0.000 1.049 94 K CA 3.521 59.922 56.287 0.189 0.000 0.931 94 K CB -0.358 32.303 32.500 0.268 0.000 0.714 94 K HN -0.188 8.192 8.250 0.231 0.008 0.440 95 L N -1.135 120.224 121.223 0.226 0.000 2.131 95 L HA -0.421 3.842 4.340 -0.129 0.000 0.210 95 L C 1.760 178.699 176.870 0.115 0.000 1.092 95 L CA 3.417 58.322 54.840 0.109 0.000 0.759 95 L CB -0.137 42.032 42.059 0.183 0.000 0.903 95 L HN -0.147 8.184 8.230 0.304 0.081 0.435 96 Q N -0.770 119.051 119.800 0.035 0.000 2.079 96 Q HA -0.379 3.765 4.340 -0.325 0.000 0.200 96 Q C 2.226 178.167 176.000 -0.099 0.000 0.974 96 Q CA 3.731 59.378 55.803 -0.260 0.000 0.840 96 Q CB -0.404 27.926 28.738 -0.679 0.000 0.898 96 Q HN -0.472 7.756 8.270 0.118 0.113 0.430 97 D N 0.291 120.666 120.400 -0.041 0.000 2.097 97 D HA -0.278 4.339 4.640 -0.038 0.000 0.195 97 D C 2.186 178.494 176.300 0.013 0.000 0.989 97 D CA 3.780 57.771 54.000 -0.015 0.000 0.827 97 D CB 0.002 40.804 40.800 0.003 0.000 0.966 97 D HN -0.344 8.014 8.370 -0.020 0.000 0.456 98 V N 0.026 119.957 119.914 0.028 0.000 2.343 98 V HA -0.393 3.722 4.120 -0.009 0.000 0.247 98 V C 1.367 177.464 176.094 0.005 0.000 1.051 98 V CA 3.744 66.046 62.300 0.004 0.000 1.036 98 V CB -0.426 31.378 31.823 -0.033 0.000 0.654 98 V HN -0.392 7.821 8.190 0.037 0.000 0.451 99 F N 0.413 120.307 119.950 -0.093 0.000 2.075 99 F HA -0.431 4.061 4.527 -0.058 0.000 0.297 99 F C 1.931 177.712 175.800 -0.032 0.000 1.113 99 F CA 4.914 62.865 58.000 -0.081 0.000 1.218 99 F CB -0.091 38.835 39.000 -0.122 0.000 0.984 99 F HN -0.316 8.131 8.300 0.245 0.000 0.472 100 E N -0.306 119.974 120.200 0.132 0.000 2.058 100 E HA -0.440 4.000 4.350 0.150 0.000 0.194 100 E C 2.810 179.463 176.600 0.088 0.000 0.997 100 E CA 3.535 59.993 56.400 0.096 0.000 0.801 100 E CB -0.260 29.447 29.700 0.011 0.000 0.746 100 E HN 0.260 8.573 8.360 0.105 0.109 0.450 101 M N -1.032 118.592 119.600 0.039 0.000 2.086 101 M HA -0.347 4.141 4.480 0.014 0.000 0.261 101 M C 2.502 178.808 176.300 0.009 0.000 1.067 101 M CA 4.061 59.370 55.300 0.015 0.000 1.116 101 M CB -0.051 32.547 32.600 -0.004 0.000 1.348 101 M HN -0.176 8.132 8.290 0.030 0.000 0.407 102 R N -1.167 119.327 120.500 -0.009 0.000 2.075 102 R HA -0.316 3.998 4.340 -0.045 0.000 0.232 102 R C 2.415 178.733 176.300 0.030 0.000 1.126 102 R CA 3.623 59.702 56.100 -0.036 0.000 0.963 102 R CB -0.133 30.086 30.300 -0.135 0.000 0.858 102 R HN -0.304 7.953 8.270 -0.021 0.000 0.435 103 F N -0.304 119.583 119.950 -0.105 0.000 2.134 103 F HA -0.324 4.149 4.527 -0.090 0.000 0.299 103 F C 1.253 177.024 175.800 -0.047 0.000 1.097 103 F CA 2.978 60.938 58.000 -0.067 0.000 1.264 103 F CB -0.047 38.950 39.000 -0.005 0.000 1.001 103 F HN 0.474 8.778 8.300 0.196 0.114 0.479 104 A N -1.582 121.281 122.820 0.073 0.000 1.972 104 A HA -0.398 3.900 4.320 -0.038 0.000 0.219 104 A C 1.646 179.194 177.584 -0.059 0.000 1.169 104 A CA 3.427 55.458 52.037 -0.010 0.000 0.635 104 A CB -0.899 18.112 19.000 0.019 0.000 0.810 104 A HN 0.713 8.836 8.150 0.139 0.111 0.446 105 K N 0.064 120.433 120.400 -0.051 0.000 2.062 105 K HA -0.228 4.061 4.320 -0.053 0.000 0.205 105 K C 2.105 178.650 176.600 -0.092 0.000 1.051 105 K CA 2.756 59.007 56.287 -0.061 0.000 0.941 105 K CB 0.141 32.612 32.500 -0.048 0.000 0.719 105 K HN -0.509 7.609 8.250 -0.026 0.116 0.440 106 M N -3.393 116.131 119.600 -0.127 0.000 2.175 106 M HA -0.195 4.214 4.480 -0.118 0.000 0.264 106 M C 1.754 177.934 176.300 -0.201 0.000 1.063 106 M CA 3.054 58.258 55.300 -0.160 0.000 1.119 106 M CB 0.405 32.894 32.600 -0.184 0.000 1.377 106 M HN -0.340 7.879 8.290 -0.119 0.000 0.415 107 L N -1.671 119.393 121.223 -0.265 0.000 2.127 107 L HA -0.042 4.151 4.340 -0.244 0.000 0.203 107 L C 0.877 177.660 176.870 -0.145 0.000 1.080 107 L CA 1.278 55.968 54.840 -0.250 0.000 0.768 107 L CB 0.922 42.778 42.059 -0.338 0.000 0.924 107 L HN -0.235 7.823 8.230 -0.286 0.000 0.444 108 Q N 0.000 119.731 119.800 -0.115 0.000 2.315 108 Q HA 0.000 4.298 4.340 -0.070 0.000 0.214 108 Q CA 0.000 55.758 55.803 -0.074 0.000 1.022 108 Q CB 0.000 28.705 28.738 -0.056 0.000 1.108 108 Q HN 0.000 8.075 8.270 -0.124 0.121 0.481