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 2k1e_1_B DATA FIRST_RESID 1 DATA SEQUENCE SADHEREAQK AEEELQKVLE EASKKAVEAE RGAPGAALIS YPDAIWWSVE DATA SEQUENCE TATTVGYGDR YPVTEEGRKV AEQVMKAGIE VFALVTAALA TDFVRREEER DATA SEQUENCE RGH 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 4.447 4.470 -0.039 0.000 0.327 1 S C 0.000 174.546 174.600 -0.089 0.000 1.055 1 S CA 0.000 58.170 58.200 -0.050 0.000 1.107 1 S CB 0.000 63.174 63.200 -0.044 0.000 0.593 2 A N 5.995 128.759 122.820 -0.093 0.000 6.082 2 A HA -0.250 4.020 4.320 -0.084 0.000 0.269 2 A C -0.923 176.556 177.584 -0.175 0.000 2.078 2 A CA 1.027 52.964 52.037 -0.166 0.000 0.711 2 A CB -0.247 18.529 19.000 -0.374 0.000 1.114 2 A HN 0.136 8.252 8.150 -0.056 0.000 0.371 3 D N -1.182 119.051 120.400 -0.279 0.000 3.118 3 D HA -0.134 4.444 4.640 -0.103 0.000 0.222 3 D C 1.405 177.576 176.300 -0.215 0.000 1.470 3 D CA 0.887 54.798 54.000 -0.148 0.000 1.347 3 D CB 0.639 41.429 40.800 -0.016 0.000 1.221 3 D HN 0.290 8.336 8.370 -0.541 0.000 0.326 4 H N 1.608 120.678 119.070 0.000 0.000 2.422 4 H HA -0.234 4.325 4.556 0.005 0.000 0.298 4 H C 1.208 176.541 175.328 0.007 0.000 1.098 4 H CA 2.463 58.513 56.048 0.004 0.000 1.315 4 H CB -1.101 28.662 29.762 0.003 0.000 1.382 4 H HN 0.259 8.448 8.280 -0.152 0.000 0.523 5 E N 0.180 120.108 120.200 -0.453 0.000 2.274 5 E HA -0.229 4.108 4.350 -0.021 0.000 0.194 5 E C 1.792 178.339 176.600 -0.089 0.000 0.996 5 E CA 2.759 59.059 56.400 -0.167 0.000 0.840 5 E CB -0.666 28.924 29.700 -0.183 0.000 0.772 5 E HN 0.272 8.069 8.360 -0.888 0.030 0.491 6 R N -0.185 120.252 120.500 -0.106 0.000 2.075 6 R HA -0.207 4.107 4.340 -0.043 0.000 0.226 6 R C 1.803 178.088 176.300 -0.024 0.000 1.114 6 R CA 3.113 59.179 56.100 -0.055 0.000 0.972 6 R CB 0.206 30.471 30.300 -0.057 0.000 0.869 6 R HN -0.076 7.953 8.270 -0.160 0.145 0.437 7 E N -0.497 119.693 120.200 -0.017 0.000 2.152 7 E HA -0.241 4.111 4.350 0.003 0.000 0.192 7 E C 1.967 178.579 176.600 0.020 0.000 0.983 7 E CA 2.605 59.009 56.400 0.007 0.000 0.818 7 E CB -0.094 29.617 29.700 0.018 0.000 0.758 7 E HN -0.711 7.629 8.360 -0.034 0.000 0.467 8 A N -0.848 121.990 122.820 0.030 0.000 1.908 8 A HA -0.372 3.979 4.320 0.051 0.000 0.218 8 A C 1.534 179.140 177.584 0.037 0.000 1.181 8 A CA 3.404 55.468 52.037 0.045 0.000 0.627 8 A CB -0.666 18.371 19.000 0.061 0.000 0.818 8 A HN -0.309 7.856 8.150 0.025 0.000 0.445 9 Q N -1.835 117.979 119.800 0.023 0.000 2.172 9 Q HA -0.282 4.077 4.340 0.031 0.000 0.200 9 Q C 2.077 178.089 176.000 0.020 0.000 0.964 9 Q CA 2.520 58.336 55.803 0.022 0.000 0.855 9 Q CB -0.023 28.721 28.738 0.010 0.000 0.918 9 Q HN -0.491 7.696 8.270 0.011 0.090 0.444 10 K N -0.340 120.068 120.400 0.014 0.000 2.148 10 K HA -0.273 4.054 4.320 0.010 0.000 0.204 10 K C 2.018 178.626 176.600 0.012 0.000 1.050 10 K CA 2.761 59.054 56.287 0.011 0.000 0.942 10 K CB -0.059 32.445 32.500 0.007 0.000 0.724 10 K HN -0.420 7.729 8.250 0.011 0.107 0.446 11 A N -1.570 121.259 122.820 0.015 0.000 1.969 11 A HA -0.213 4.106 4.320 -0.001 0.000 0.218 11 A C 2.082 179.671 177.584 0.009 0.000 1.169 11 A CA 2.949 54.991 52.037 0.008 0.000 0.635 11 A CB -0.913 18.095 19.000 0.013 0.000 0.810 11 A HN -0.429 7.626 8.150 0.020 0.106 0.445 12 E N -2.558 117.660 120.200 0.030 0.000 2.110 12 E HA -0.404 3.976 4.350 0.051 0.000 0.193 12 E C 2.177 178.794 176.600 0.029 0.000 0.988 12 E CA 3.038 59.464 56.400 0.044 0.000 0.804 12 E CB -0.239 29.496 29.700 0.060 0.000 0.745 12 E HN -0.538 7.750 8.360 0.036 0.094 0.458 13 E N -0.932 119.281 120.200 0.022 0.000 2.150 13 E HA -0.267 4.098 4.350 0.025 0.000 0.193 13 E C 1.880 178.488 176.600 0.013 0.000 0.985 13 E CA 2.465 58.877 56.400 0.020 0.000 0.814 13 E CB -0.522 29.188 29.700 0.017 0.000 0.752 13 E HN -0.508 7.759 8.360 0.021 0.106 0.466 14 E N -0.113 120.088 120.200 0.003 0.000 2.077 14 E HA -0.308 4.042 4.350 0.000 0.000 0.193 14 E C 2.143 178.734 176.600 -0.014 0.000 0.989 14 E CA 2.777 59.173 56.400 -0.007 0.000 0.800 14 E CB -0.095 29.595 29.700 -0.017 0.000 0.746 14 E HN -0.762 7.490 8.360 0.002 0.109 0.452 15 L N -0.722 120.486 121.223 -0.025 0.000 2.083 15 L HA -0.335 3.967 4.340 -0.063 0.000 0.209 15 L C 1.935 178.800 176.870 -0.008 0.000 1.083 15 L CA 2.933 57.748 54.840 -0.041 0.000 0.752 15 L CB -0.271 41.751 42.059 -0.062 0.000 0.899 15 L HN -0.658 7.476 8.230 -0.021 0.083 0.433 16 Q N -2.184 117.625 119.800 0.016 0.000 2.124 16 Q HA -0.443 3.921 4.340 0.039 0.000 0.202 16 Q C 2.359 178.380 176.000 0.036 0.000 0.977 16 Q CA 3.444 59.267 55.803 0.033 0.000 0.850 16 Q CB -0.471 28.292 28.738 0.041 0.000 0.901 16 Q HN -0.485 7.795 8.270 0.017 0.000 0.429 17 K N 0.750 121.166 120.400 0.026 0.000 2.026 17 K HA -0.265 4.079 4.320 0.039 0.000 0.208 17 K C 2.260 178.878 176.600 0.029 0.000 1.048 17 K CA 3.150 59.455 56.287 0.029 0.000 0.929 17 K CB -0.118 32.395 32.500 0.021 0.000 0.713 17 K HN -0.709 7.457 8.250 0.018 0.095 0.439 18 V N -0.282 119.640 119.914 0.014 0.000 2.407 18 V HA -0.454 3.677 4.120 0.017 0.000 0.248 18 V C 2.288 178.396 176.094 0.024 0.000 1.055 18 V CA 3.983 66.290 62.300 0.011 0.000 1.049 18 V CB -0.099 31.716 31.823 -0.014 0.000 0.662 18 V HN -0.468 7.725 8.190 0.004 0.000 0.455 19 L N -0.519 120.720 121.223 0.025 0.000 2.012 19 L HA -0.329 4.026 4.340 0.026 0.000 0.210 19 L C 3.151 180.064 176.870 0.071 0.000 1.073 19 L CA 3.136 58.001 54.840 0.042 0.000 0.748 19 L CB -0.591 41.499 42.059 0.053 0.000 0.891 19 L HN -0.226 7.939 8.230 0.018 0.077 0.431 20 E N -0.665 119.579 120.200 0.075 0.000 2.106 20 E HA -0.220 4.198 4.350 0.114 0.000 0.192 20 E C 3.065 179.716 176.600 0.085 0.000 0.984 20 E CA 2.933 59.390 56.400 0.095 0.000 0.806 20 E CB -0.085 29.672 29.700 0.095 0.000 0.750 20 E HN -0.374 7.946 8.360 0.064 0.078 0.458 21 E N -0.102 120.138 120.200 0.066 0.000 2.107 21 E HA -0.280 4.110 4.350 0.067 0.000 0.191 21 E C 2.013 178.642 176.600 0.047 0.000 0.982 21 E CA 2.758 59.192 56.400 0.057 0.000 0.809 21 E CB -0.054 29.673 29.700 0.046 0.000 0.756 21 E HN -0.117 8.278 8.360 0.057 0.000 0.459 22 A N -0.397 122.460 122.820 0.061 0.000 1.933 22 A HA -0.237 4.138 4.320 0.093 0.000 0.218 22 A C 2.171 179.811 177.584 0.094 0.000 1.175 22 A CA 3.283 55.379 52.037 0.098 0.000 0.628 22 A CB -0.700 18.378 19.000 0.129 0.000 0.814 22 A HN 0.455 8.462 8.150 0.060 0.179 0.444 23 S N -2.486 113.238 115.700 0.041 0.000 2.423 23 S HA -0.311 4.164 4.470 0.008 0.000 0.231 23 S C 1.839 176.223 174.600 -0.360 0.000 1.014 23 S CA 3.387 61.531 58.200 -0.093 0.000 0.965 23 S CB -0.754 62.383 63.200 -0.104 0.000 0.785 23 S HN -0.049 8.295 8.310 0.058 0.000 0.495 24 K N 2.154 122.408 120.400 -0.244 0.000 2.007 24 K HA -0.238 3.771 4.320 -0.520 0.000 0.206 24 K C 1.825 178.349 176.600 -0.126 0.000 1.047 24 K CA 2.842 58.998 56.287 -0.219 0.000 0.937 24 K CB -0.144 32.383 32.500 0.044 0.000 0.718 24 K HN -0.716 7.347 8.250 -0.084 0.136 0.438 25 K N -1.381 118.990 120.400 -0.048 0.000 2.032 25 K HA -0.306 4.004 4.320 -0.017 0.000 0.209 25 K C 2.470 179.038 176.600 -0.052 0.000 1.048 25 K CA 2.829 59.102 56.287 -0.023 0.000 0.927 25 K CB -0.367 32.143 32.500 0.017 0.000 0.712 25 K HN -0.438 7.799 8.250 -0.021 0.000 0.441 26 A N -1.256 121.529 122.820 -0.059 0.000 1.908 26 A HA -0.328 3.914 4.320 -0.129 0.000 0.218 26 A C 1.744 179.210 177.584 -0.197 0.000 1.181 26 A CA 3.306 55.264 52.037 -0.133 0.000 0.627 26 A CB -0.676 18.245 19.000 -0.132 0.000 0.818 26 A HN 0.617 8.640 8.150 -0.017 0.118 0.445 27 V N -1.925 117.873 119.914 -0.193 0.000 2.295 27 V HA -0.491 3.520 4.120 -0.182 0.000 0.246 27 V C 2.065 178.092 176.094 -0.112 0.000 1.049 27 V CA 4.501 66.698 62.300 -0.171 0.000 1.024 27 V CB -0.562 31.151 31.823 -0.184 0.000 0.648 27 V HN -0.689 7.371 8.190 -0.217 0.000 0.447 28 E N -1.098 119.053 120.200 -0.082 0.000 2.285 28 E HA -0.179 4.148 4.350 -0.037 0.000 0.194 28 E C 1.411 177.983 176.600 -0.048 0.000 0.997 28 E CA 1.995 58.369 56.400 -0.044 0.000 0.845 28 E CB 0.105 29.797 29.700 -0.015 0.000 0.782 28 E HN -0.691 7.614 8.360 -0.092 0.000 0.491 29 A N -0.226 122.555 122.820 -0.064 0.000 1.855 29 A HA -0.149 4.148 4.320 -0.039 0.000 0.215 29 A C 1.989 179.528 177.584 -0.075 0.000 1.191 29 A CA 2.651 54.652 52.037 -0.060 0.000 0.613 29 A CB 0.102 19.065 19.000 -0.062 0.000 0.829 29 A HN 0.128 8.112 8.150 -0.077 0.120 0.442 30 E N -2.716 117.416 120.200 -0.114 0.000 2.268 30 E HA -0.191 4.095 4.350 -0.108 0.000 0.195 30 E C 1.164 177.713 176.600 -0.086 0.000 0.995 30 E CA 1.348 57.675 56.400 -0.121 0.000 0.836 30 E CB 0.073 29.663 29.700 -0.183 0.000 0.763 30 E HN -0.393 7.881 8.360 -0.143 0.000 0.491 31 R N -0.611 119.847 120.500 -0.070 0.000 2.459 31 R HA -0.265 4.045 4.340 -0.051 0.000 0.301 31 R C 0.337 176.615 176.300 -0.037 0.000 1.286 31 R CA 0.607 56.678 56.100 -0.049 0.000 1.046 31 R CB -2.244 28.035 30.300 -0.036 0.000 1.071 31 R HN -0.608 7.491 8.270 -0.073 0.127 0.512 32 G N 1.546 110.324 108.800 -0.036 0.000 2.813 32 G HA2 -0.180 3.766 3.960 -0.022 0.000 0.194 32 G HA3 -0.180 3.766 3.960 -0.023 0.000 0.194 32 G C -1.133 173.751 174.900 -0.027 0.000 1.010 32 G CA -0.279 44.806 45.100 -0.026 0.000 0.771 32 G HN -0.173 8.092 8.290 -0.042 0.000 0.485 33 A N 2.568 125.366 122.820 -0.036 0.000 2.322 33 A HA 0.388 4.695 4.320 -0.023 0.000 0.269 33 A C -2.447 175.119 177.584 -0.030 0.000 1.094 33 A CA -1.906 50.112 52.037 -0.032 0.000 0.807 33 A CB -0.034 18.940 19.000 -0.044 0.000 1.047 33 A HN -0.234 7.764 8.150 -0.047 0.124 0.487 34 P HA 0.137 4.546 4.420 -0.018 0.000 0.297 34 P C -0.380 176.913 177.300 -0.013 0.000 1.319 34 P CA -0.505 62.587 63.100 -0.014 0.000 0.810 34 P CB 0.416 32.114 31.700 -0.004 0.000 0.947 35 G N 4.288 113.075 108.800 -0.021 0.000 3.211 35 G HA2 -0.394 3.554 3.960 -0.020 0.000 0.206 35 G HA3 -0.394 3.563 3.960 -0.005 0.000 0.206 35 G C -0.591 174.273 174.900 -0.060 0.000 1.418 35 G CA 0.010 45.096 45.100 -0.024 0.000 0.958 35 G HN 0.334 8.608 8.290 -0.026 0.000 0.567 36 A N 1.759 124.535 122.820 -0.074 0.000 4.920 36 A HA -0.519 3.942 4.320 -0.128 -0.217 0.357 36 A C -0.078 177.405 177.584 -0.169 0.000 1.642 36 A CA 2.073 54.038 52.037 -0.119 0.000 0.716 36 A CB -1.208 17.729 19.000 -0.106 0.000 1.508 36 A HN -0.217 7.850 8.150 -0.053 0.051 0.443 37 A N -4.694 118.036 122.820 -0.150 0.000 3.995 37 A HA -0.345 3.904 4.320 -0.119 0.000 0.247 37 A C -1.243 176.239 177.584 -0.170 0.000 0.802 37 A CA 1.229 53.170 52.037 -0.160 0.000 1.413 37 A CB -1.450 17.424 19.000 -0.211 0.000 1.038 37 A HN 0.148 8.227 8.150 -0.117 0.000 0.728 38 L N -0.977 120.108 121.223 -0.230 0.000 2.264 38 L HA 0.126 4.347 4.340 -0.199 0.000 0.289 38 L C -1.012 175.737 176.870 -0.203 0.000 1.044 38 L CA -0.006 54.676 54.840 -0.264 0.000 0.807 38 L CB 0.562 42.316 42.059 -0.508 0.000 1.192 38 L HN -0.424 7.522 8.230 -0.252 0.133 0.425 39 I N -0.762 119.725 120.570 -0.138 0.000 3.263 39 I HA 0.374 4.472 4.170 -0.118 0.000 0.314 39 I C -1.894 174.180 176.117 -0.072 0.000 1.269 39 I CA -1.923 59.315 61.300 -0.102 0.000 0.942 39 I CB 3.694 41.650 38.000 -0.073 0.000 1.305 39 I HN -0.077 8.066 8.210 -0.113 0.000 0.474 40 S N -1.452 114.222 115.700 -0.043 0.000 3.092 40 S HA -0.293 4.193 4.470 0.027 0.000 0.857 40 S C -0.059 174.549 174.600 0.014 0.000 1.014 40 S CA -0.122 58.078 58.200 -0.000 0.000 1.283 40 S CB 1.120 64.315 63.200 -0.008 0.000 0.910 40 S HN 0.059 8.345 8.310 -0.040 0.000 0.245 41 Y N 3.666 123.938 120.300 -0.046 0.000 2.163 41 Y HA -0.100 4.438 4.550 -0.020 0.000 0.288 41 Y C -0.079 175.779 175.900 -0.070 0.000 1.136 41 Y CA 4.366 62.441 58.100 -0.041 0.000 1.147 41 Y CB -0.863 37.575 38.460 -0.038 0.000 0.987 41 Y HN 0.251 8.649 8.280 0.197 0.000 0.509 42 P HA -0.097 4.299 4.420 -0.041 0.000 0.225 42 P C -0.424 176.735 177.300 -0.235 0.000 1.156 42 P CA 1.994 65.045 63.100 -0.081 0.000 0.787 42 P CB -0.705 30.916 31.700 -0.133 0.000 0.802 43 D N -5.633 114.687 120.400 -0.134 0.000 2.395 43 D HA 0.060 4.544 4.640 -0.261 0.000 0.213 43 D C 0.307 176.652 176.300 0.076 0.000 1.110 43 D CA -0.402 53.539 54.000 -0.099 0.000 0.835 43 D CB -0.196 40.579 40.800 -0.042 0.000 0.965 43 D HN 0.140 8.457 8.370 -0.066 0.013 0.505 44 A N 1.216 124.061 122.820 0.041 0.000 1.929 44 A HA -0.181 4.222 4.320 0.138 0.000 0.216 44 A C 1.120 178.844 177.584 0.234 0.000 1.176 44 A CA 3.208 55.300 52.037 0.092 0.000 0.628 44 A CB -0.055 18.881 19.000 -0.106 0.000 0.816 44 A HN -0.391 7.572 8.150 -0.012 0.180 0.444 45 I N -2.132 118.541 120.570 0.172 0.000 2.394 45 I HA -0.418 3.887 4.170 0.225 0.000 0.251 45 I C 0.680 177.075 176.117 0.464 0.000 1.136 45 I CA 2.828 64.286 61.300 0.263 0.000 1.425 45 I CB 0.243 38.373 38.000 0.216 0.000 1.079 45 I HN -0.848 7.409 8.210 0.078 0.000 0.425 46 W N -2.704 118.661 121.300 0.109 0.000 2.381 46 W HA -0.384 4.308 4.660 0.053 0.000 0.301 46 W C 1.785 178.364 176.519 0.100 0.000 1.205 46 W CA 1.020 58.416 57.345 0.087 0.000 1.285 46 W CB 0.138 29.645 29.460 0.078 0.000 1.133 46 W HN -0.597 7.725 8.180 0.427 0.115 0.521 47 W N -0.582 120.859 121.300 0.236 0.000 2.363 47 W HA -0.395 4.339 4.660 0.123 0.000 0.296 47 W C 1.670 178.256 176.519 0.110 0.000 1.212 47 W CA 3.456 60.880 57.345 0.132 0.000 1.260 47 W CB 0.020 29.529 29.460 0.082 0.000 1.131 47 W HN -0.491 8.022 8.180 0.556 0.000 0.530 48 S N 0.063 115.771 115.700 0.013 0.000 2.370 48 S HA -0.426 3.652 4.470 -0.654 0.000 0.226 48 S C 2.027 176.488 174.600 -0.232 0.000 1.033 48 S CA 3.711 61.786 58.200 -0.209 0.000 1.011 48 S CB -0.397 62.860 63.200 0.095 0.000 0.852 48 S HN -0.234 8.218 8.310 0.359 0.073 0.457 49 V N -1.598 118.269 119.914 -0.077 0.000 2.261 49 V HA -0.410 3.686 4.120 -0.041 0.000 0.246 49 V C 1.388 177.414 176.094 -0.114 0.000 1.047 49 V CA 4.510 66.771 62.300 -0.066 0.000 1.015 49 V CB -0.767 31.026 31.823 -0.050 0.000 0.642 49 V HN -0.446 7.765 8.190 0.035 0.000 0.446 50 E N -3.307 116.802 120.200 -0.152 0.000 2.427 50 E HA -0.173 4.143 4.350 -0.056 0.000 0.196 50 E C 2.160 178.647 176.600 -0.188 0.000 1.028 50 E CA 2.001 58.332 56.400 -0.114 0.000 0.864 50 E CB -1.433 28.250 29.700 -0.028 0.000 0.813 50 E HN 0.040 8.308 8.360 -0.153 0.000 0.514 51 T N 4.439 118.753 114.554 -0.399 0.000 2.777 51 T HA -0.307 3.843 4.350 -0.334 0.000 0.266 51 T C 1.777 176.349 174.700 -0.212 0.000 1.040 51 T CA 4.342 66.178 62.100 -0.441 0.000 1.141 51 T CB -0.178 68.137 68.868 -0.922 0.000 0.868 51 T HN -0.406 7.387 8.240 -0.511 0.141 0.444 52 A N 0.698 123.424 122.820 -0.157 0.000 2.015 52 A HA -0.082 4.341 4.320 -0.097 -0.160 0.219 52 A C 1.054 178.681 177.584 0.073 0.000 1.163 52 A CA 2.538 54.537 52.037 -0.064 0.000 0.646 52 A CB -0.561 18.414 19.000 -0.042 0.000 0.806 52 A HN -0.379 7.657 8.150 -0.191 0.000 0.448 53 T N -7.340 107.275 114.554 0.102 0.000 3.055 53 T HA -0.197 4.416 4.350 0.437 0.000 0.265 53 T C 0.942 175.722 174.700 0.134 0.000 1.111 53 T CA 1.775 63.988 62.100 0.189 0.000 1.118 53 T CB 0.410 69.314 68.868 0.060 0.000 0.909 53 T HN -0.613 7.525 8.240 0.014 0.111 0.501 54 T N -2.505 112.077 114.554 0.046 0.000 6.157 54 T HA -0.337 4.085 4.350 -0.011 -0.079 0.281 54 T C -0.074 174.625 174.700 -0.001 0.000 2.039 54 T CA 1.532 63.643 62.100 0.018 0.000 3.312 54 T CB -0.721 68.171 68.868 0.040 0.000 1.589 54 T HN -0.337 7.718 8.240 0.002 0.186 1.129 55 V N 0.173 120.078 119.914 -0.014 0.000 2.331 55 V HA -0.095 3.989 4.120 -0.061 0.000 0.242 55 V C 1.753 177.839 176.094 -0.014 0.000 1.034 55 V CA 1.816 64.089 62.300 -0.046 0.000 1.027 55 V CB 0.602 32.377 31.823 -0.081 0.000 0.667 55 V HN -0.585 7.532 8.190 -0.006 0.070 0.457 56 G N -2.707 106.105 108.800 0.020 0.000 2.708 56 G HA2 -0.435 3.539 3.960 0.023 0.000 0.229 56 G HA3 -0.435 3.578 3.960 0.088 0.000 0.229 56 G C 0.293 175.307 174.900 0.191 0.000 1.236 56 G CA 1.322 46.466 45.100 0.075 0.000 0.749 56 G HN -0.476 7.813 8.290 -0.000 0.000 0.515 57 Y N 0.594 120.909 120.300 0.025 0.000 2.747 57 Y HA -0.516 4.042 4.550 0.013 0.000 0.477 57 Y C -0.312 175.622 175.900 0.056 0.000 1.168 57 Y CA 3.107 61.222 58.100 0.025 0.000 2.775 57 Y CB -0.599 37.864 38.460 0.006 0.000 1.067 57 Y HN 0.027 8.235 8.280 0.049 0.101 0.583 58 G N -1.162 107.839 108.800 0.335 0.000 3.584 58 G HA2 -0.161 3.962 3.960 0.271 0.000 0.223 58 G HA3 -0.161 3.947 3.960 0.246 0.000 0.223 58 G C -1.032 173.988 174.900 0.201 0.000 0.932 58 G CA -0.584 44.671 45.100 0.259 0.000 1.111 58 G HN -0.226 8.187 8.290 0.317 0.067 0.689 59 D N 1.299 121.814 120.400 0.192 0.000 2.083 59 D HA -0.077 4.622 4.640 0.098 0.000 0.225 59 D C -0.155 176.229 176.300 0.141 0.000 0.974 59 D CA 1.509 55.598 54.000 0.149 0.000 0.906 59 D CB 1.128 42.031 40.800 0.172 0.000 1.028 59 D HN -0.346 8.158 8.370 0.223 0.000 0.446 60 R N -4.080 116.553 120.500 0.222 0.000 2.846 60 R HA 0.210 4.416 4.340 -0.224 0.000 0.263 60 R C -1.808 174.648 176.300 0.260 0.000 1.080 60 R CA -0.651 55.468 56.100 0.032 0.000 0.961 60 R CB 3.879 34.155 30.300 -0.041 0.000 1.231 60 R HN -0.148 8.345 8.270 0.371 0.000 0.465 61 Y N -4.006 116.413 120.300 0.198 0.000 2.592 61 Y HA 0.452 5.374 4.550 0.621 0.000 0.334 61 Y C -3.188 172.734 175.900 0.035 0.000 1.136 61 Y CA -2.246 56.016 58.100 0.269 0.000 1.042 61 Y CB 0.391 38.971 38.460 0.201 0.000 1.325 61 Y HN 0.289 8.263 8.280 -0.509 0.000 0.457 62 P HA 0.425 4.872 4.420 -0.174 -0.132 0.281 62 P C -1.100 176.273 177.300 0.122 0.000 1.281 62 P CA -1.332 61.767 63.100 -0.001 0.000 0.811 62 P CB 1.535 33.215 31.700 -0.033 0.000 1.154 63 V N -0.678 119.258 119.914 0.037 0.000 6.448 63 V HA 0.007 4.192 4.120 0.108 0.000 0.273 63 V C 1.023 177.145 176.094 0.046 0.000 1.610 63 V CA 0.788 63.122 62.300 0.056 0.000 0.593 63 V CB 0.823 32.656 31.823 0.017 0.000 1.480 63 V HN 0.286 8.749 8.190 -0.036 -0.295 0.367 64 T N -1.672 112.897 114.554 0.025 0.000 3.010 64 T HA 0.076 4.454 4.350 0.028 -0.011 0.252 64 T C 0.725 175.431 174.700 0.011 0.000 0.963 64 T CA 3.237 65.350 62.100 0.022 0.000 0.952 64 T CB 1.331 70.211 68.868 0.020 0.000 1.182 64 T HN 0.320 8.570 8.240 0.017 0.000 0.495 65 E N 0.106 120.307 120.200 0.002 0.000 2.474 65 E HA -0.124 4.226 4.350 -0.000 0.000 0.194 65 E C 0.032 176.625 176.600 -0.012 0.000 1.041 65 E CA 0.707 57.104 56.400 -0.005 0.000 0.874 65 E CB -0.035 29.660 29.700 -0.008 0.000 0.914 65 E HN 0.329 8.688 8.360 -0.001 0.000 0.498 66 E N -2.322 117.867 120.200 -0.018 0.000 2.112 66 E HA -0.128 4.308 4.350 -0.035 -0.107 0.190 66 E C -0.277 176.318 176.600 -0.008 0.000 0.979 66 E CA 0.321 56.704 56.400 -0.029 0.000 0.814 66 E CB 0.128 29.792 29.700 -0.059 0.000 0.762 66 E HN -0.326 7.969 8.360 -0.012 0.057 0.460 67 G N -1.480 107.324 108.800 0.006 0.000 2.919 67 G HA2 -0.284 3.778 3.960 0.016 0.000 0.225 67 G HA3 -0.284 3.684 3.960 0.014 0.000 0.225 67 G C 0.458 175.376 174.900 0.031 0.000 1.117 67 G CA -0.528 44.582 45.100 0.016 0.000 1.033 67 G HN -0.623 7.672 8.290 0.008 0.000 0.532 68 R N 0.870 121.395 120.500 0.041 0.000 2.343 68 R HA -0.522 4.054 4.340 0.086 -0.184 0.264 68 R C 0.989 177.332 176.300 0.071 0.000 1.212 68 R CA 2.973 59.113 56.100 0.066 0.000 1.037 68 R CB -0.080 30.259 30.300 0.065 0.000 0.874 68 R HN 0.105 8.748 8.270 0.034 -0.352 0.489 69 K N -2.475 117.955 120.400 0.051 0.000 2.360 69 K HA -0.293 4.054 4.320 0.045 0.000 0.201 69 K C 1.826 178.461 176.600 0.059 0.000 1.046 69 K CA 2.546 58.861 56.287 0.046 0.000 0.940 69 K CB -0.908 31.610 32.500 0.031 0.000 0.748 69 K HN 0.086 8.262 8.250 0.041 0.098 0.465 70 V N -0.173 119.787 119.914 0.076 0.000 2.261 70 V HA -0.421 3.749 4.120 0.083 0.000 0.246 70 V C 1.451 177.639 176.094 0.157 0.000 1.047 70 V CA 4.011 66.375 62.300 0.106 0.000 1.015 70 V CB -0.818 31.067 31.823 0.105 0.000 0.642 70 V HN 0.237 8.307 8.190 0.068 0.160 0.446 71 A N -1.351 121.591 122.820 0.204 0.000 1.873 71 A HA -0.295 4.186 4.320 0.268 0.000 0.215 71 A C 1.855 179.500 177.584 0.101 0.000 1.186 71 A CA 3.096 55.267 52.037 0.222 0.000 0.616 71 A CB -0.937 18.229 19.000 0.277 0.000 0.823 71 A HN -0.506 7.675 8.150 0.185 0.080 0.442 72 E N -1.177 119.070 120.200 0.078 0.000 2.114 72 E HA -0.508 3.863 4.350 0.035 0.000 0.199 72 E C 1.898 178.511 176.600 0.022 0.000 1.008 72 E CA 3.601 60.026 56.400 0.042 0.000 0.810 72 E CB -0.259 29.462 29.700 0.036 0.000 0.739 72 E HN -0.119 8.295 8.360 0.090 0.000 0.456 73 Q N -1.268 118.549 119.800 0.029 0.000 2.020 73 Q HA -0.257 4.084 4.340 0.002 0.000 0.202 73 Q C 2.637 178.633 176.000 -0.007 0.000 0.982 73 Q CA 3.462 59.273 55.803 0.012 0.000 0.838 73 Q CB -0.105 28.648 28.738 0.025 0.000 0.899 73 Q HN -0.410 7.882 8.270 0.047 0.006 0.423 74 V N -0.246 119.669 119.914 0.001 0.000 2.358 74 V HA -0.495 3.601 4.120 -0.040 0.000 0.246 74 V C 2.243 178.295 176.094 -0.070 0.000 1.047 74 V CA 3.583 65.862 62.300 -0.035 0.000 1.035 74 V CB -0.198 31.601 31.823 -0.040 0.000 0.658 74 V HN -0.826 7.305 8.190 0.033 0.080 0.452 75 M N -0.631 118.939 119.600 -0.050 0.000 2.086 75 M HA -0.376 4.197 4.480 -0.063 -0.131 0.261 75 M C 2.273 178.535 176.300 -0.063 0.000 1.067 75 M CA 4.323 59.593 55.300 -0.050 0.000 1.116 75 M CB 0.136 32.726 32.600 -0.017 0.000 1.348 75 M HN 0.412 8.582 8.290 -0.021 0.108 0.407 76 K N -0.930 119.441 120.400 -0.050 0.000 2.217 76 K HA -0.257 4.032 4.320 -0.051 0.000 0.202 76 K C 2.025 178.566 176.600 -0.098 0.000 1.051 76 K CA 2.812 59.065 56.287 -0.057 0.000 0.952 76 K CB 0.049 32.530 32.500 -0.032 0.000 0.736 76 K HN -0.035 8.197 8.250 -0.030 0.000 0.453 77 A N -1.102 121.653 122.820 -0.108 0.000 1.930 77 A HA -0.232 4.019 4.320 -0.116 0.000 0.217 77 A C 1.773 179.203 177.584 -0.256 0.000 1.175 77 A CA 2.925 54.880 52.037 -0.138 0.000 0.627 77 A CB -0.664 18.274 19.000 -0.103 0.000 0.815 77 A HN -0.004 7.993 8.150 -0.083 0.103 0.443 78 G N -1.231 107.372 108.800 -0.329 0.000 2.433 78 G HA2 -0.341 3.155 3.960 -0.772 0.000 0.216 78 G HA3 -0.341 3.526 3.960 -0.533 -0.227 0.216 78 G C 1.173 175.447 174.900 -1.045 0.000 1.186 78 G CA 1.836 46.519 45.100 -0.696 0.000 0.779 78 G HN -0.393 7.763 8.290 -0.224 0.000 0.543 79 I N 1.665 121.965 120.570 -0.450 0.000 2.163 79 I HA -0.608 3.542 4.170 -0.033 0.000 0.243 79 I C 1.809 177.819 176.117 -0.178 0.000 1.085 79 I CA 4.035 65.222 61.300 -0.188 0.000 1.347 79 I CB -0.241 37.742 38.000 -0.028 0.000 1.044 79 I HN -0.438 7.613 8.210 -0.264 0.000 0.408 80 E N -1.992 118.101 120.200 -0.178 0.000 2.204 80 E HA -0.271 4.044 4.350 -0.059 0.000 0.194 80 E C 2.694 179.218 176.600 -0.126 0.000 0.989 80 E CA 3.158 59.492 56.400 -0.111 0.000 0.824 80 E CB -0.441 29.206 29.700 -0.088 0.000 0.756 80 E HN -0.363 7.887 8.360 -0.184 0.000 0.477 81 V N 0.599 120.362 119.914 -0.252 0.000 2.323 81 V HA -0.353 3.710 4.120 -0.096 0.000 0.244 81 V C 2.078 178.136 176.094 -0.060 0.000 1.041 81 V CA 3.770 65.953 62.300 -0.195 0.000 1.025 81 V CB -0.286 31.367 31.823 -0.283 0.000 0.656 81 V HN -0.540 7.278 8.190 -0.402 0.131 0.451 82 F N -1.139 118.809 119.950 -0.002 0.000 2.365 82 F HA -0.238 4.289 4.527 0.000 0.000 0.300 82 F C 1.651 177.452 175.800 0.002 0.000 1.090 82 F CA 1.639 59.638 58.000 -0.002 0.000 1.408 82 F CB -1.518 37.477 39.000 -0.009 0.000 1.060 82 F HN -0.017 7.879 8.300 -0.674 0.000 0.534 83 A N -0.569 122.332 122.820 0.135 0.000 1.903 83 A HA -0.103 4.275 4.320 0.097 0.000 0.213 83 A C 1.472 179.094 177.584 0.062 0.000 1.185 83 A CA 1.941 54.028 52.037 0.083 0.000 0.628 83 A CB 0.283 19.308 19.000 0.042 0.000 0.830 83 A HN 0.160 8.228 8.150 0.062 0.120 0.446 84 L N 0.161 121.410 121.223 0.043 0.000 2.042 84 L HA -0.249 4.110 4.340 0.032 0.000 0.210 84 L C 1.657 178.560 176.870 0.056 0.000 1.076 84 L CA 2.914 57.776 54.840 0.037 0.000 0.749 84 L CB 0.288 42.359 42.059 0.020 0.000 0.893 84 L HN -0.323 7.922 8.230 0.025 0.000 0.432 85 V N -5.274 114.685 119.914 0.074 0.000 3.186 85 V HA -0.233 3.934 4.120 0.079 0.000 0.270 85 V C 1.264 177.406 176.094 0.080 0.000 1.149 85 V CA 2.170 64.520 62.300 0.083 0.000 1.160 85 V CB -1.840 30.042 31.823 0.098 0.000 0.758 85 V HN -0.436 7.805 8.190 0.085 0.000 0.516 86 T N 4.781 119.377 114.554 0.070 0.000 3.025 86 T HA -0.323 4.063 4.350 0.060 0.000 0.270 86 T C 0.963 175.695 174.700 0.053 0.000 1.126 86 T CA 4.554 66.690 62.100 0.060 0.000 1.105 86 T CB -1.098 67.802 68.868 0.054 0.000 0.884 86 T HN -0.158 7.942 8.240 0.070 0.182 0.522 87 A N 0.573 123.428 122.820 0.058 0.000 2.070 87 A HA -0.110 4.230 4.320 0.032 0.000 0.220 87 A C 0.466 178.075 177.584 0.042 0.000 1.159 87 A CA 2.326 54.395 52.037 0.054 0.000 0.656 87 A CB -0.919 18.130 19.000 0.081 0.000 0.800 87 A HN -0.030 8.012 8.150 0.063 0.146 0.453 88 A N -3.810 119.065 122.820 0.092 0.000 1.956 88 A HA -0.015 4.378 4.320 0.121 0.000 0.212 88 A C 1.932 179.529 177.584 0.023 0.000 1.188 88 A CA 1.357 53.474 52.037 0.133 0.000 0.675 88 A CB 0.874 20.009 19.000 0.226 0.000 0.845 88 A HN -0.373 7.675 8.150 0.095 0.159 0.455 89 L N -1.005 120.244 121.223 0.044 0.000 2.109 89 L HA -0.241 4.127 4.340 0.047 0.000 0.207 89 L C 2.391 179.299 176.870 0.063 0.000 1.086 89 L CA 2.576 57.445 54.840 0.048 0.000 0.760 89 L CB -0.148 41.943 42.059 0.054 0.000 0.910 89 L HN -0.614 7.574 8.230 0.059 0.077 0.437 90 A N -2.886 119.972 122.820 0.062 0.000 2.168 90 A HA -0.114 4.341 4.320 0.226 0.000 0.215 90 A C 0.625 178.263 177.584 0.090 0.000 1.152 90 A CA 2.519 54.641 52.037 0.141 0.000 0.716 90 A CB -0.693 18.376 19.000 0.115 0.000 0.794 90 A HN 0.454 8.514 8.150 0.042 0.116 0.465 91 T N -3.270 111.222 114.554 -0.104 0.000 3.086 91 T HA 0.091 4.220 4.350 -0.368 0.000 0.250 91 T C 0.458 175.020 174.700 -0.230 0.000 1.074 91 T CA 0.591 62.525 62.100 -0.277 0.000 0.988 91 T CB 0.475 69.086 68.868 -0.428 0.000 0.988 91 T HN -0.719 7.300 8.240 -0.112 0.154 0.530 92 D N 2.139 122.501 120.400 -0.063 0.000 2.149 92 D HA -0.190 4.422 4.640 -0.047 0.000 0.201 92 D C 2.231 178.538 176.300 0.012 0.000 0.972 92 D CA 2.717 56.710 54.000 -0.012 0.000 0.835 92 D CB -0.033 40.793 40.800 0.044 0.000 0.966 92 D HN -0.217 7.981 8.370 0.015 0.181 0.476 93 F N -0.750 119.182 119.950 -0.029 0.000 2.234 93 F HA -0.126 4.392 4.527 -0.016 0.000 0.299 93 F C 1.370 177.157 175.800 -0.021 0.000 1.087 93 F CA 2.513 60.500 58.000 -0.021 0.000 1.340 93 F CB -0.519 38.470 39.000 -0.019 0.000 1.031 93 F HN -0.653 7.836 8.300 0.316 0.000 0.500 94 V N -0.757 118.670 119.914 -0.811 0.000 2.809 94 V HA -0.361 3.323 4.120 -0.727 0.000 0.256 94 V C 1.705 177.627 176.094 -0.287 0.000 1.080 94 V CA 2.791 64.671 62.300 -0.699 0.000 1.102 94 V CB -1.207 30.183 31.823 -0.721 0.000 0.705 94 V HN -0.060 7.487 8.190 -0.855 0.130 0.475 95 R N -0.812 119.576 120.500 -0.186 0.000 2.159 95 R HA -0.345 3.941 4.340 -0.089 0.000 0.237 95 R C 1.218 177.487 176.300 -0.051 0.000 1.131 95 R CA 3.436 59.482 56.100 -0.090 0.000 0.982 95 R CB -0.455 29.816 30.300 -0.049 0.000 0.868 95 R HN -0.572 7.439 8.270 -0.193 0.144 0.453 96 R N -1.882 118.597 120.500 -0.034 0.000 2.316 96 R HA -0.137 4.206 4.340 0.005 0.000 0.202 96 R C 1.280 177.579 176.300 -0.001 0.000 1.029 96 R CA 2.052 58.154 56.100 0.003 0.000 1.018 96 R CB -0.826 29.499 30.300 0.042 0.000 0.888 96 R HN -0.434 7.672 8.270 -0.043 0.138 0.471 97 E N 0.388 120.571 120.200 -0.028 0.000 2.086 97 E HA -0.147 4.202 4.350 -0.001 0.000 0.190 97 E C 1.610 178.203 176.600 -0.011 0.000 0.975 97 E CA 2.417 58.806 56.400 -0.019 0.000 0.813 97 E CB -0.266 29.409 29.700 -0.042 0.000 0.768 97 E HN -0.080 8.071 8.360 -0.063 0.171 0.457 98 E N -1.391 118.796 120.200 -0.022 0.000 2.077 98 E HA -0.306 4.045 4.350 0.003 0.000 0.193 98 E C 2.628 179.234 176.600 0.010 0.000 0.989 98 E CA 3.067 59.463 56.400 -0.006 0.000 0.800 98 E CB -0.641 29.048 29.700 -0.017 0.000 0.746 98 E HN -0.568 7.685 8.360 -0.042 0.082 0.452 99 E N -3.550 116.651 120.200 0.003 0.000 2.427 99 E HA -0.117 4.236 4.350 0.004 0.000 0.196 99 E C 1.715 178.327 176.600 0.020 0.000 1.028 99 E CA 0.816 57.221 56.400 0.007 0.000 0.864 99 E CB -0.653 29.048 29.700 0.001 0.000 0.813 99 E HN -0.343 8.013 8.360 -0.006 0.000 0.514 100 R N -1.476 119.038 120.500 0.022 0.000 2.093 100 R HA -0.136 4.219 4.340 0.025 0.000 0.224 100 R C 1.589 177.913 176.300 0.041 0.000 1.101 100 R CA 2.039 58.155 56.100 0.027 0.000 0.979 100 R CB 0.333 30.645 30.300 0.020 0.000 0.877 100 R HN -0.559 7.539 8.270 0.016 0.181 0.441 101 R N -3.369 117.162 120.500 0.052 0.000 2.093 101 R HA -0.041 4.332 4.340 0.055 0.000 0.224 101 R C 1.253 177.664 176.300 0.185 0.000 1.101 101 R CA 0.361 56.509 56.100 0.080 0.000 0.979 101 R CB 0.571 30.909 30.300 0.064 0.000 0.877 101 R HN -0.572 7.723 8.270 0.041 0.000 0.441 102 G N -2.064 106.824 108.800 0.146 0.000 2.141 102 G HA2 -0.374 3.595 3.960 0.016 0.000 0.231 102 G HA3 -0.374 3.681 3.960 0.158 0.000 0.231 102 G C -0.967 173.905 174.900 -0.047 0.000 0.984 102 G CA 0.208 45.369 45.100 0.101 0.000 0.660 102 G HN 0.016 8.288 8.290 0.082 0.067 0.525 103 H N 0.000 119.067 119.070 -0.005 0.000 2.539 103 H HA 0.000 4.554 4.556 -0.004 0.000 0.296 103 H CA 0.000 56.045 56.048 -0.005 0.000 1.023 103 H CB 0.000 29.760 29.762 -0.004 0.000 1.292 103 H HN 0.000 8.347 8.280 0.168 0.034 0.496