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 2k9s_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDNRVREACQ YISDHLADSN FDIASVAQHV CLSPSRLSHL FRQQLGISVL DATA SEQUENCE SWREDQRISQ AKLLLSTTRM PIATVGRNVG FDDQLYFSRV FKKCTGASPS DATA SEQUENCE EFRAGCE 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 M HA 0.000 4.350 4.480 -0.216 0.000 0.227 1 M C 0.000 176.223 176.300 -0.128 0.000 1.140 1 M CA 0.000 55.206 55.300 -0.156 0.000 0.988 1 M CB 0.000 32.509 32.600 -0.152 0.000 1.302 2 D N 4.044 124.355 120.400 -0.147 0.000 2.341 2 D HA -0.002 4.591 4.640 -0.077 0.000 0.245 2 D C 0.892 177.133 176.300 -0.098 0.000 1.106 2 D CA -1.001 52.937 54.000 -0.104 0.000 0.905 2 D CB 1.389 42.134 40.800 -0.092 0.000 1.202 2 D HN 0.165 8.419 8.370 -0.193 0.000 0.426 3 N N 3.542 122.204 118.700 -0.064 0.000 2.061 3 N HA -0.370 4.344 4.740 -0.044 0.000 0.193 3 N C 1.854 177.333 175.510 -0.052 0.000 1.030 3 N CA 4.061 57.082 53.050 -0.048 0.000 0.856 3 N CB 0.026 38.494 38.487 -0.032 0.000 1.023 3 N HN 0.514 8.861 8.380 -0.054 0.000 0.424 4 R N -1.243 119.223 120.500 -0.056 0.000 2.091 4 R HA -0.281 4.022 4.340 -0.063 0.000 0.238 4 R C 1.928 178.199 176.300 -0.047 0.000 1.136 4 R CA 3.706 59.773 56.100 -0.054 0.000 0.959 4 R CB -0.556 29.719 30.300 -0.042 0.000 0.856 4 R HN 0.098 8.336 8.270 -0.053 0.000 0.437 5 V N -1.167 118.691 119.914 -0.092 0.000 2.427 5 V HA -0.300 3.807 4.120 -0.022 0.000 0.248 5 V C 2.199 178.190 176.094 -0.173 0.000 1.051 5 V CA 2.183 64.376 62.300 -0.180 0.000 1.048 5 V CB -0.863 30.687 31.823 -0.455 0.000 0.666 5 V HN -0.314 7.730 8.190 -0.108 0.081 0.456 6 R N -0.892 119.526 120.500 -0.138 0.000 2.120 6 R HA -0.384 3.887 4.340 -0.116 0.000 0.234 6 R C 2.275 178.605 176.300 0.051 0.000 1.123 6 R CA 3.642 59.702 56.100 -0.067 0.000 0.975 6 R CB -0.301 29.973 30.300 -0.043 0.000 0.866 6 R HN 0.134 8.245 8.270 -0.133 0.079 0.446 7 E N -1.214 119.017 120.200 0.052 0.000 2.153 7 E HA -0.277 4.169 4.350 0.159 0.000 0.194 7 E C 1.421 178.196 176.600 0.291 0.000 0.988 7 E CA 2.876 59.347 56.400 0.119 0.000 0.811 7 E CB -0.272 29.401 29.700 -0.045 0.000 0.746 7 E HN -0.395 7.857 8.360 -0.001 0.107 0.466 8 A N -1.411 121.575 122.820 0.277 0.000 1.940 8 A HA -0.274 4.426 4.320 0.634 0.000 0.219 8 A C 1.486 179.364 177.584 0.489 0.000 1.176 8 A CA 3.032 55.350 52.037 0.468 0.000 0.631 8 A CB -1.013 18.292 19.000 0.509 0.000 0.814 8 A HN -0.508 7.625 8.150 0.171 0.120 0.446 9 C N -2.293 117.242 119.300 0.392 0.000 2.411 9 C HA -0.342 4.548 4.460 0.717 0.000 0.279 9 C C 1.859 177.070 174.990 0.367 0.000 1.288 9 C CA 3.513 62.823 59.018 0.487 0.000 1.764 9 C CB -0.970 27.033 27.740 0.438 0.000 1.974 9 C HN -0.436 7.843 8.230 0.275 0.116 0.498 10 Q N -1.460 118.532 119.800 0.320 0.000 2.084 10 Q HA -0.322 4.137 4.340 0.198 0.000 0.202 10 Q C 2.429 178.559 176.000 0.217 0.000 0.978 10 Q CA 3.105 59.057 55.803 0.248 0.000 0.844 10 Q CB -0.916 27.981 28.738 0.265 0.000 0.898 10 Q HN -0.365 7.977 8.270 0.334 0.128 0.426 11 Y N 0.844 121.199 120.300 0.092 0.000 2.163 11 Y HA -0.318 4.178 4.550 -0.089 0.000 0.288 11 Y C 1.803 177.760 175.900 0.096 0.000 1.136 11 Y CA 2.845 60.929 58.100 -0.027 0.000 1.147 11 Y CB -0.456 37.913 38.460 -0.153 0.000 0.987 11 Y HN -0.380 8.155 8.280 0.425 0.000 0.509 12 I N -1.949 118.618 120.570 -0.004 0.000 2.286 12 I HA -0.622 3.307 4.170 -0.402 0.000 0.248 12 I C 1.240 177.292 176.117 -0.108 0.000 1.115 12 I CA 4.252 65.469 61.300 -0.139 0.000 1.392 12 I CB -0.017 38.048 38.000 0.108 0.000 1.065 12 I HN -0.265 8.115 8.210 0.283 0.000 0.418 13 S N -1.596 114.115 115.700 0.020 0.000 2.370 13 S HA -0.414 4.031 4.470 -0.041 0.000 0.226 13 S C 2.233 176.822 174.600 -0.018 0.000 1.033 13 S CA 3.470 61.672 58.200 0.003 0.000 1.011 13 S CB -0.073 63.166 63.200 0.065 0.000 0.852 13 S HN -0.175 8.085 8.310 0.114 0.118 0.457 14 D N 1.308 121.716 120.400 0.014 0.000 2.178 14 D HA -0.172 4.470 4.640 0.002 0.000 0.202 14 D C 1.636 177.921 176.300 -0.024 0.000 0.974 14 D CA 2.694 56.710 54.000 0.027 0.000 0.841 14 D CB 0.260 41.129 40.800 0.114 0.000 0.953 14 D HN -0.673 7.717 8.370 0.033 0.000 0.478 15 H N -2.298 116.638 119.070 -0.223 0.000 2.519 15 H HA 0.120 4.596 4.556 -0.133 0.000 0.289 15 H C 0.463 175.661 175.328 -0.217 0.000 1.040 15 H CA -0.930 54.987 56.048 -0.218 0.000 1.165 15 H CB 0.067 29.641 29.762 -0.313 0.000 1.462 15 H HN -0.553 7.619 8.280 0.004 0.111 0.555 16 L N -0.441 120.720 121.223 -0.105 0.000 2.191 16 L HA -0.228 3.995 4.340 -0.196 0.000 0.212 16 L C 0.085 176.905 176.870 -0.083 0.000 1.103 16 L CA 2.028 56.788 54.840 -0.132 0.000 0.769 16 L CB 0.154 42.141 42.059 -0.120 0.000 0.908 16 L HN -0.677 7.298 8.230 -0.084 0.204 0.438 17 A N -4.635 118.143 122.820 -0.071 0.000 2.095 17 A HA -0.048 4.264 4.320 -0.013 0.000 0.212 17 A C -0.541 177.023 177.584 -0.034 0.000 1.162 17 A CA -0.060 51.952 52.037 -0.042 0.000 0.753 17 A CB 0.141 19.109 19.000 -0.053 0.000 0.840 17 A HN -0.306 7.759 8.150 -0.087 0.033 0.468 18 D N -2.531 117.836 120.400 -0.055 0.000 2.423 18 D HA -0.154 4.464 4.640 -0.036 0.000 0.238 18 D C -0.004 176.314 176.300 0.029 0.000 1.142 18 D CA 0.796 54.783 54.000 -0.021 0.000 0.884 18 D CB 1.794 42.592 40.800 -0.002 0.000 1.199 18 D HN -0.307 7.890 8.370 -0.082 0.125 0.438 19 S N 2.924 118.648 115.700 0.041 0.000 2.371 19 S HA -0.110 4.382 4.470 0.038 0.000 0.219 19 S C 0.356 175.012 174.600 0.094 0.000 1.040 19 S CA 1.841 60.069 58.200 0.046 0.000 0.958 19 S CB 0.501 63.712 63.200 0.018 0.000 0.860 19 S HN 0.062 8.390 8.310 0.030 0.000 0.487 20 N N 2.245 121.010 118.700 0.109 0.000 2.415 20 N HA 0.012 4.824 4.740 0.119 0.000 0.250 20 N C -1.571 174.084 175.510 0.242 0.000 1.127 20 N CA 0.158 53.291 53.050 0.137 0.000 0.945 20 N CB 0.053 38.599 38.487 0.097 0.000 1.196 20 N HN -0.369 8.131 8.380 0.088 -0.067 0.499 21 F N 5.646 125.629 119.950 0.055 0.000 2.415 21 F HA 0.165 4.736 4.527 0.073 0.000 0.348 21 F C -0.966 174.865 175.800 0.053 0.000 1.119 21 F CA -0.807 57.227 58.000 0.057 0.000 1.069 21 F CB 1.930 40.956 39.000 0.042 0.000 1.124 21 F HN -0.235 8.234 8.300 0.283 0.000 0.472 22 D N 8.542 128.694 120.400 -0.412 0.000 2.440 22 D HA 0.206 4.649 4.640 -0.329 0.000 0.239 22 D C 0.394 176.307 176.300 -0.645 0.000 1.084 22 D CA -1.581 52.176 54.000 -0.405 0.000 0.843 22 D CB 1.248 41.967 40.800 -0.134 0.000 1.097 22 D HN 0.185 8.431 8.370 -0.207 0.000 0.531 23 I N 5.725 125.915 120.570 -0.634 0.000 2.530 23 I HA -0.400 3.390 4.170 -0.635 0.000 0.257 23 I C 0.174 176.151 176.117 -0.233 0.000 1.179 23 I CA 1.701 62.720 61.300 -0.468 0.000 1.440 23 I CB 0.282 38.114 38.000 -0.279 0.000 1.087 23 I HN 0.590 8.495 8.210 -0.508 0.000 0.440 24 A N -1.049 121.661 122.820 -0.183 0.000 1.908 24 A HA -0.374 3.892 4.320 -0.090 0.000 0.218 24 A C 1.922 179.447 177.584 -0.098 0.000 1.181 24 A CA 3.293 55.265 52.037 -0.109 0.000 0.627 24 A CB -1.016 17.933 19.000 -0.085 0.000 0.818 24 A HN -0.478 7.746 8.150 -0.206 -0.198 0.445 25 S N -0.738 114.900 115.700 -0.103 0.000 2.419 25 S HA -0.307 4.060 4.470 -0.172 0.000 0.233 25 S C 2.152 176.632 174.600 -0.201 0.000 1.016 25 S CA 3.203 61.309 58.200 -0.157 0.000 0.974 25 S CB -0.173 62.977 63.200 -0.083 0.000 0.786 25 S HN -0.583 7.659 8.310 -0.112 0.000 0.492 26 V N 2.262 122.181 119.914 0.008 0.000 2.295 26 V HA -0.457 3.847 4.120 0.307 0.000 0.246 26 V C 1.295 177.429 176.094 0.066 0.000 1.049 26 V CA 4.241 66.631 62.300 0.150 0.000 1.024 26 V CB -0.357 31.565 31.823 0.164 0.000 0.648 26 V HN -0.843 7.199 8.190 -0.022 0.135 0.447 27 A N -1.663 121.156 122.820 -0.002 0.000 1.930 27 A HA -0.332 4.000 4.320 0.020 0.000 0.217 27 A C 1.555 179.127 177.584 -0.021 0.000 1.175 27 A CA 3.058 55.092 52.037 -0.005 0.000 0.627 27 A CB -0.609 18.379 19.000 -0.020 0.000 0.815 27 A HN -0.513 7.617 8.150 -0.034 0.000 0.443 28 Q N -0.689 119.085 119.800 -0.044 0.000 2.124 28 Q HA -0.381 3.935 4.340 -0.040 0.000 0.202 28 Q C 2.541 178.522 176.000 -0.032 0.000 0.977 28 Q CA 3.148 58.920 55.803 -0.050 0.000 0.850 28 Q CB 0.008 28.701 28.738 -0.075 0.000 0.901 28 Q HN -0.185 8.049 8.270 -0.060 0.000 0.429 29 H N 0.667 119.635 119.070 -0.170 0.000 2.422 29 H HA -0.271 4.181 4.556 -0.173 0.000 0.298 29 H C 1.254 176.549 175.328 -0.055 0.000 1.098 29 H CA 2.690 58.643 56.048 -0.159 0.000 1.315 29 H CB 0.155 29.781 29.762 -0.226 0.000 1.382 29 H HN -0.207 8.042 8.280 -0.030 0.013 0.523 30 V N -7.172 112.629 119.914 -0.188 0.000 3.421 30 V HA 0.016 3.933 4.120 -0.339 0.000 0.316 30 V C -0.792 175.240 176.094 -0.103 0.000 1.347 30 V CA -1.025 61.149 62.300 -0.210 0.000 1.183 30 V CB -1.407 30.345 31.823 -0.118 0.000 1.092 30 V HN -0.820 7.213 8.190 -0.063 0.119 0.433 31 C N -3.372 115.885 119.300 -0.072 0.000 4.268 31 C HA -0.382 4.110 4.460 -0.035 -0.053 0.299 31 C C -0.827 174.142 174.990 -0.034 0.000 1.429 31 C CA 1.508 60.500 59.018 -0.044 0.000 2.018 31 C CB -2.645 25.071 27.740 -0.041 0.000 1.277 31 C HN -0.054 7.918 8.230 -0.070 0.216 0.767 32 L N -3.589 117.616 121.223 -0.029 0.000 2.359 32 L HA 0.385 4.714 4.340 -0.019 0.000 0.256 32 L C -1.957 174.905 176.870 -0.013 0.000 1.026 32 L CA -2.115 52.714 54.840 -0.018 0.000 0.828 32 L CB 3.998 46.052 42.059 -0.009 0.000 1.406 32 L HN -0.221 7.974 8.230 -0.033 0.016 0.413 33 S N 0.582 116.277 115.700 -0.010 0.000 2.593 33 S HA 0.169 4.630 4.470 -0.016 0.000 0.269 33 S C -0.373 174.225 174.600 -0.003 0.000 1.334 33 S CA -1.386 56.808 58.200 -0.010 0.000 1.015 33 S CB 0.825 64.019 63.200 -0.010 0.000 0.912 33 S HN -0.015 8.290 8.310 -0.009 0.000 0.541 34 P HA -0.032 4.376 4.420 -0.021 0.000 0.217 34 P C 1.348 178.652 177.300 0.006 0.000 1.151 34 P CA 2.489 65.580 63.100 -0.016 0.000 0.828 34 P CB 0.261 31.940 31.700 -0.035 0.000 0.788 35 S N -0.317 115.391 115.700 0.013 0.000 2.355 35 S HA -0.221 4.274 4.470 0.042 0.000 0.222 35 S C 2.273 176.911 174.600 0.064 0.000 1.031 35 S CA 3.394 61.616 58.200 0.036 0.000 0.993 35 S CB -0.158 63.056 63.200 0.022 0.000 0.859 35 S HN 0.044 8.355 8.310 0.003 0.000 0.453 36 R N 1.021 121.543 120.500 0.037 0.000 2.075 36 R HA -0.233 4.117 4.340 0.017 0.000 0.232 36 R C 2.065 178.417 176.300 0.087 0.000 1.126 36 R CA 2.867 58.988 56.100 0.035 0.000 0.963 36 R CB -0.599 29.702 30.300 0.001 0.000 0.858 36 R HN 0.083 8.364 8.270 0.018 0.000 0.435 37 L N -1.568 119.704 121.223 0.082 0.000 2.056 37 L HA -0.205 4.214 4.340 0.132 0.000 0.207 37 L C 1.290 178.274 176.870 0.191 0.000 1.078 37 L CA 3.224 58.141 54.840 0.128 0.000 0.749 37 L CB -0.063 42.057 42.059 0.101 0.000 0.901 37 L HN -0.245 8.017 8.230 0.053 0.000 0.433 38 S N -0.790 114.982 115.700 0.121 0.000 2.383 38 S HA -0.492 4.029 4.470 0.085 0.000 0.229 38 S C 2.058 176.758 174.600 0.166 0.000 1.030 38 S CA 3.431 61.696 58.200 0.108 0.000 1.002 38 S CB -0.426 62.798 63.200 0.041 0.000 0.829 38 S HN 0.271 8.514 8.310 0.078 0.114 0.467 39 H N 3.482 122.594 119.070 0.070 0.000 2.319 39 H HA -0.323 4.264 4.556 0.052 0.000 0.299 39 H C 2.313 177.678 175.328 0.062 0.000 1.092 39 H CA 3.894 59.975 56.048 0.056 0.000 1.302 39 H CB 0.279 30.060 29.762 0.032 0.000 1.373 39 H HN -0.427 7.985 8.280 0.235 0.009 0.497 40 L N -2.015 119.360 121.223 0.253 0.000 2.156 40 L HA -0.364 4.068 4.340 0.153 0.000 0.208 40 L C 1.869 178.776 176.870 0.062 0.000 1.095 40 L CA 2.382 57.309 54.840 0.145 0.000 0.770 40 L CB -0.366 41.754 42.059 0.103 0.000 0.914 40 L HN -0.644 7.745 8.230 0.265 0.000 0.439 41 F N 0.760 120.695 119.950 -0.025 0.000 2.069 41 F HA -0.497 3.966 4.527 -0.107 0.000 0.298 41 F C 1.868 177.617 175.800 -0.085 0.000 1.113 41 F CA 5.022 62.977 58.000 -0.074 0.000 1.214 41 F CB 0.083 39.049 39.000 -0.057 0.000 0.978 41 F HN 0.371 8.646 8.300 0.301 0.206 0.474 42 R N -1.672 118.918 120.500 0.150 0.000 2.148 42 R HA -0.274 4.382 4.340 0.095 -0.259 0.227 42 R C 1.647 177.930 176.300 -0.028 0.000 1.103 42 R CA 2.715 58.847 56.100 0.053 0.000 0.983 42 R CB -0.073 30.232 30.300 0.009 0.000 0.874 42 R HN -0.189 8.182 8.270 0.169 0.000 0.451 43 Q N -2.133 117.634 119.800 -0.056 0.000 2.096 43 Q HA -0.199 4.101 4.340 -0.066 0.000 0.197 43 Q C 2.295 178.253 176.000 -0.069 0.000 0.964 43 Q CA 2.434 58.199 55.803 -0.063 0.000 0.838 43 Q CB -0.203 28.512 28.738 -0.038 0.000 0.906 43 Q HN -0.589 7.521 8.270 -0.036 0.138 0.444 44 Q N -2.431 117.302 119.800 -0.110 0.000 2.163 44 Q HA -0.123 4.149 4.340 -0.112 0.000 0.198 44 Q C 1.782 177.675 176.000 -0.179 0.000 0.954 44 Q CA 2.059 57.768 55.803 -0.158 0.000 0.851 44 Q CB 0.771 29.367 28.738 -0.236 0.000 0.928 44 Q HN 0.168 8.264 8.270 -0.113 0.106 0.459 45 L N -4.114 116.982 121.223 -0.212 0.000 2.446 45 L HA -0.003 4.227 4.340 -0.184 0.000 0.219 45 L C 0.301 177.145 176.870 -0.043 0.000 1.116 45 L CA 0.336 55.073 54.840 -0.171 0.000 0.844 45 L CB 0.566 42.484 42.059 -0.235 0.000 0.970 45 L HN 0.215 8.201 8.230 -0.218 0.113 0.457 46 G N -2.202 106.578 108.800 -0.032 0.000 2.175 46 G HA2 -0.211 3.827 3.960 -0.016 0.000 0.265 46 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.265 46 G C -0.767 174.150 174.900 0.029 0.000 0.979 46 G CA 0.653 45.750 45.100 -0.005 0.000 0.663 46 G HN -0.452 7.678 8.290 -0.054 0.127 0.533 47 I N -8.284 112.323 120.570 0.062 0.000 3.279 47 I HA 0.428 4.642 4.170 0.074 0.000 0.315 47 I C -2.015 174.190 176.117 0.146 0.000 1.225 47 I CA -2.897 58.464 61.300 0.102 0.000 0.947 47 I CB 2.389 40.471 38.000 0.136 0.000 1.293 47 I HN -0.751 7.418 8.210 0.056 0.075 0.468 48 S N 0.825 116.612 115.700 0.145 0.000 2.580 48 S HA 0.238 4.788 4.470 0.133 0.000 0.274 48 S C 1.618 176.355 174.600 0.228 0.000 1.329 48 S CA -1.079 57.211 58.200 0.151 0.000 1.036 48 S CB 0.758 64.023 63.200 0.108 0.000 0.919 48 S HN 0.070 8.454 8.310 0.124 0.000 0.515 49 V N 4.376 124.398 119.914 0.181 0.000 2.324 49 V HA -0.443 3.889 4.120 0.354 0.000 0.250 49 V C 1.600 177.877 176.094 0.304 0.000 1.060 49 V CA 3.942 66.364 62.300 0.204 0.000 1.042 49 V CB -0.259 31.508 31.823 -0.094 0.000 0.650 49 V HN 0.590 8.842 8.190 0.104 0.000 0.450 50 L N -3.378 117.973 121.223 0.213 0.000 2.083 50 L HA -0.301 4.167 4.340 0.213 0.000 0.209 50 L C 2.369 179.343 176.870 0.173 0.000 1.083 50 L CA 2.790 57.746 54.840 0.192 0.000 0.752 50 L CB -0.807 41.340 42.059 0.147 0.000 0.899 50 L HN -0.176 8.142 8.230 0.163 0.010 0.433 51 S N -0.487 115.324 115.700 0.185 0.000 2.371 51 S HA -0.270 4.270 4.470 0.117 0.000 0.224 51 S C 1.667 176.384 174.600 0.195 0.000 1.029 51 S CA 2.964 61.261 58.200 0.160 0.000 0.978 51 S CB -0.271 63.017 63.200 0.146 0.000 0.833 51 S HN -0.642 7.670 8.310 0.191 0.113 0.466 52 W N 2.865 124.224 121.300 0.098 0.000 2.338 52 W HA -0.355 4.357 4.660 0.086 0.000 0.304 52 W C 0.900 177.468 176.519 0.081 0.000 1.212 52 W CA 4.465 61.875 57.345 0.108 0.000 1.264 52 W CB -0.004 29.571 29.460 0.192 0.000 1.142 52 W HN 0.222 8.669 8.180 0.445 0.000 0.512 53 R N -1.373 119.098 120.500 -0.049 0.000 2.073 53 R HA -0.526 3.374 4.340 -0.734 0.000 0.234 53 R C 1.840 177.997 176.300 -0.240 0.000 1.134 53 R CA 3.963 59.870 56.100 -0.322 0.000 0.952 53 R CB -0.391 29.831 30.300 -0.130 0.000 0.850 53 R HN -0.131 8.292 8.270 0.255 0.000 0.433 54 E N -0.711 119.447 120.200 -0.071 0.000 2.072 54 E HA -0.412 3.943 4.350 0.009 0.000 0.191 54 E C 1.621 178.178 176.600 -0.072 0.000 0.985 54 E CA 3.156 59.544 56.400 -0.019 0.000 0.801 54 E CB -0.274 29.458 29.700 0.052 0.000 0.750 54 E HN -0.714 7.646 8.360 -0.001 0.000 0.452 55 D N 0.170 120.521 120.400 -0.082 0.000 2.104 55 D HA -0.347 4.259 4.640 -0.058 0.000 0.194 55 D C 2.424 178.641 176.300 -0.137 0.000 0.994 55 D CA 3.685 57.636 54.000 -0.082 0.000 0.830 55 D CB 0.025 40.810 40.800 -0.025 0.000 0.959 55 D HN 0.063 8.402 8.370 -0.052 0.000 0.452 56 Q N -1.701 117.932 119.800 -0.277 0.000 2.167 56 Q HA -0.265 3.962 4.340 -0.189 0.000 0.202 56 Q C 2.847 178.729 176.000 -0.196 0.000 0.970 56 Q CA 2.637 58.267 55.803 -0.288 0.000 0.855 56 Q CB -0.360 28.050 28.738 -0.547 0.000 0.911 56 Q HN -0.254 7.776 8.270 -0.400 0.000 0.438 57 R N 0.065 120.450 120.500 -0.191 0.000 2.083 57 R HA -0.295 3.948 4.340 -0.161 0.000 0.237 57 R C 2.814 179.064 176.300 -0.084 0.000 1.137 57 R CA 3.518 59.531 56.100 -0.146 0.000 0.951 57 R CB -0.195 30.036 30.300 -0.115 0.000 0.851 57 R HN -0.361 7.671 8.270 -0.221 0.105 0.434 58 I N -0.682 119.870 120.570 -0.030 0.000 2.233 58 I HA -0.311 3.998 4.170 0.231 0.000 0.243 58 I C 1.794 177.984 176.117 0.122 0.000 1.093 58 I CA 2.245 63.605 61.300 0.101 0.000 1.380 58 I CB -1.287 36.731 38.000 0.030 0.000 1.067 58 I HN -0.136 8.037 8.210 -0.062 0.000 0.413 59 S N 0.052 115.768 115.700 0.028 0.000 2.383 59 S HA -0.419 4.090 4.470 0.065 0.000 0.229 59 S C 2.512 177.132 174.600 0.033 0.000 1.030 59 S CA 4.277 62.497 58.200 0.033 0.000 1.002 59 S CB -0.226 62.970 63.200 -0.007 0.000 0.829 59 S HN -0.175 8.122 8.310 -0.022 0.000 0.467 60 Q N 1.102 120.895 119.800 -0.012 0.000 2.123 60 Q HA -0.192 4.135 4.340 -0.022 0.000 0.199 60 Q C 1.883 177.862 176.000 -0.034 0.000 0.966 60 Q CA 2.505 58.287 55.803 -0.035 0.000 0.845 60 Q CB -0.397 28.294 28.738 -0.079 0.000 0.907 60 Q HN 0.066 8.301 8.270 -0.039 0.012 0.439 61 A N 0.218 123.024 122.820 -0.024 0.000 1.877 61 A HA -0.337 3.876 4.320 -0.177 0.000 0.216 61 A C 1.861 179.459 177.584 0.023 0.000 1.186 61 A CA 3.461 55.461 52.037 -0.061 0.000 0.620 61 A CB -0.528 18.469 19.000 -0.005 0.000 0.822 61 A HN -0.248 7.819 8.150 -0.000 0.083 0.443 62 K N -2.415 118.075 120.400 0.149 0.000 2.155 62 K HA -0.257 4.157 4.320 0.156 0.000 0.203 62 K C 2.253 178.932 176.600 0.131 0.000 1.052 62 K CA 2.563 58.971 56.287 0.202 0.000 0.948 62 K CB -0.197 32.535 32.500 0.387 0.000 0.728 62 K HN -0.208 8.162 8.250 0.201 0.000 0.448 63 L N 0.212 121.486 121.223 0.084 0.000 2.005 63 L HA -0.233 4.148 4.340 0.068 0.000 0.207 63 L C 1.764 178.642 176.870 0.013 0.000 1.072 63 L CA 3.016 57.885 54.840 0.049 0.000 0.744 63 L CB 0.250 42.327 42.059 0.031 0.000 0.895 63 L HN -0.475 7.705 8.230 0.079 0.098 0.433 64 L N -3.638 117.577 121.223 -0.013 0.000 2.093 64 L HA -0.245 4.077 4.340 -0.030 0.000 0.208 64 L C 1.772 178.615 176.870 -0.045 0.000 1.085 64 L CA 3.037 57.854 54.840 -0.038 0.000 0.755 64 L CB -0.742 41.277 42.059 -0.066 0.000 0.904 64 L HN -0.025 8.195 8.230 -0.016 0.000 0.435 65 L N -3.673 117.522 121.223 -0.047 0.000 2.187 65 L HA -0.325 3.969 4.340 -0.076 0.000 0.213 65 L C 1.756 178.598 176.870 -0.047 0.000 1.100 65 L CA 2.687 57.493 54.840 -0.056 0.000 0.765 65 L CB -0.345 41.683 42.059 -0.051 0.000 0.904 65 L HN -0.118 8.089 8.230 -0.038 0.000 0.437 66 S N -4.997 110.687 115.700 -0.027 0.000 2.406 66 S HA -0.170 4.262 4.470 -0.064 0.000 0.228 66 S C 0.934 175.511 174.600 -0.037 0.000 1.020 66 S CA 2.300 60.477 58.200 -0.038 0.000 0.965 66 S CB 0.067 63.259 63.200 -0.013 0.000 0.798 66 S HN -0.683 7.488 8.310 -0.006 0.135 0.488 67 T N 0.693 115.229 114.554 -0.030 0.000 3.122 67 T HA 0.108 4.441 4.350 -0.028 0.000 0.250 67 T C -0.873 173.806 174.700 -0.036 0.000 1.067 67 T CA -0.066 62.017 62.100 -0.029 0.000 0.966 67 T CB 0.324 69.179 68.868 -0.022 0.000 1.002 67 T HN -0.473 7.644 8.240 -0.027 0.107 0.542 68 T N -1.788 112.740 114.554 -0.044 0.000 2.906 68 T HA 0.368 4.692 4.350 -0.043 0.000 0.295 68 T C -1.307 173.363 174.700 -0.052 0.000 1.075 68 T CA -2.480 59.591 62.100 -0.048 0.000 1.005 68 T CB 2.472 71.305 68.868 -0.058 0.000 1.136 68 T HN -0.732 7.281 8.240 -0.046 0.200 0.498 69 R N 1.021 121.492 120.500 -0.048 0.000 2.596 69 R HA 0.187 4.497 4.340 -0.050 0.000 0.369 69 R C 0.260 176.532 176.300 -0.047 0.000 1.042 69 R CA -0.834 55.238 56.100 -0.046 0.000 1.120 69 R CB -0.231 30.046 30.300 -0.038 0.000 1.353 69 R HN 0.190 8.433 8.270 -0.046 0.000 0.564 70 M N 1.307 120.874 119.600 -0.055 0.000 2.226 70 M HA 0.192 4.643 4.480 -0.047 0.000 0.324 70 M C -1.612 174.652 176.300 -0.060 0.000 1.112 70 M CA -1.103 54.162 55.300 -0.057 0.000 1.176 70 M CB 0.120 32.678 32.600 -0.069 0.000 1.430 70 M HN -0.419 7.770 8.290 -0.060 0.064 0.462 71 P HA 0.167 4.566 4.420 -0.035 0.000 0.272 71 P C -0.110 177.155 177.300 -0.058 0.000 1.240 71 P CA -0.889 62.186 63.100 -0.042 0.000 0.791 71 P CB 0.718 32.401 31.700 -0.028 0.000 0.978 72 I N 0.215 120.764 120.570 -0.034 0.000 2.335 72 I HA -0.462 3.662 4.170 -0.076 0.000 0.251 72 I C 2.123 178.208 176.117 -0.052 0.000 1.129 72 I CA 2.422 63.704 61.300 -0.029 0.000 1.402 72 I CB -1.558 36.477 38.000 0.059 0.000 1.069 72 I HN 0.320 8.521 8.210 -0.015 0.000 0.424 73 A N -0.675 122.131 122.820 -0.023 0.000 1.877 73 A HA -0.168 4.160 4.320 0.013 0.000 0.216 73 A C 2.262 179.815 177.584 -0.051 0.000 1.186 73 A CA 3.493 55.521 52.037 -0.014 0.000 0.620 73 A CB -0.898 18.102 19.000 0.000 0.000 0.822 73 A HN 0.125 8.241 8.150 -0.014 0.026 0.443 74 T N 1.162 115.676 114.554 -0.067 0.000 2.812 74 T HA -0.296 4.016 4.350 -0.062 0.000 0.264 74 T C 2.120 176.739 174.700 -0.134 0.000 1.042 74 T CA 4.209 66.260 62.100 -0.081 0.000 1.140 74 T CB -0.343 68.484 68.868 -0.068 0.000 0.870 74 T HN -0.775 7.430 8.240 -0.058 0.000 0.445 75 V N 0.989 120.789 119.914 -0.189 0.000 2.332 75 V HA -0.516 3.458 4.120 -0.243 0.000 0.248 75 V C 1.970 177.802 176.094 -0.436 0.000 1.055 75 V CA 3.932 66.050 62.300 -0.304 0.000 1.038 75 V CB -0.486 31.118 31.823 -0.364 0.000 0.651 75 V HN 0.207 8.301 8.190 -0.160 0.000 0.450 76 G N -2.935 105.606 108.800 -0.431 0.000 2.440 76 G HA2 -0.337 3.159 3.960 -0.774 0.000 0.218 76 G HA3 -0.337 3.518 3.960 -0.176 0.000 0.218 76 G C 0.682 175.494 174.900 -0.147 0.000 1.154 76 G CA 2.002 46.871 45.100 -0.385 0.000 0.767 76 G HN -0.155 7.931 8.290 -0.324 0.009 0.552 77 R N 0.258 120.702 120.500 -0.094 0.000 2.127 77 R HA -0.317 4.122 4.340 0.011 -0.092 0.238 77 R C 3.062 179.321 176.300 -0.068 0.000 1.134 77 R CA 3.436 59.511 56.100 -0.042 0.000 0.975 77 R CB -0.317 29.957 30.300 -0.043 0.000 0.865 77 R HN -0.551 7.556 8.270 -0.109 0.097 0.447 78 N N -0.085 118.537 118.700 -0.130 0.000 2.223 78 N HA -0.235 4.447 4.740 -0.096 0.000 0.185 78 N C 0.893 176.325 175.510 -0.130 0.000 1.016 78 N CA 2.680 55.651 53.050 -0.131 0.000 0.863 78 N CB 0.178 38.567 38.487 -0.164 0.000 0.983 78 N HN -0.445 7.709 8.380 -0.169 0.124 0.429 79 V N -7.209 112.603 119.914 -0.169 0.000 3.421 79 V HA 0.379 4.425 4.120 -0.125 0.000 0.316 79 V C 0.083 176.234 176.094 0.096 0.000 1.347 79 V CA -0.905 61.313 62.300 -0.137 0.000 1.183 79 V CB -1.076 30.518 31.823 -0.381 0.000 1.092 79 V HN -0.557 7.360 8.190 -0.226 0.138 0.433 80 G N -0.623 108.231 108.800 0.090 0.000 2.168 80 G HA2 -0.408 3.591 3.960 0.066 0.000 0.263 80 G HA3 -0.408 3.630 3.960 0.131 0.000 0.263 80 G C -0.503 174.557 174.900 0.267 0.000 0.977 80 G CA 0.987 46.172 45.100 0.142 0.000 0.659 80 G HN -0.368 7.723 8.290 0.010 0.204 0.533 81 F N 0.823 120.769 119.950 -0.008 0.000 2.444 81 F HA -0.038 4.598 4.527 0.181 0.000 0.360 81 F C -0.487 175.346 175.800 0.056 0.000 1.106 81 F CA -0.947 57.099 58.000 0.077 0.000 1.170 81 F CB 0.034 39.057 39.000 0.040 0.000 1.113 81 F HN -0.120 8.329 8.300 0.378 0.077 0.521 82 D N 3.300 123.789 120.400 0.148 0.000 2.240 82 D HA -0.108 4.577 4.640 0.075 0.000 0.206 82 D C -0.543 175.822 176.300 0.108 0.000 0.963 82 D CA 2.191 56.243 54.000 0.087 0.000 0.863 82 D CB 0.975 41.791 40.800 0.027 0.000 0.973 82 D HN 0.220 8.638 8.370 0.081 0.000 0.501 83 D N -0.735 119.762 120.400 0.162 0.000 2.313 83 D HA 0.188 4.900 4.640 0.119 0.000 0.239 83 D C 0.392 176.857 176.300 0.275 0.000 1.142 83 D CA 0.107 54.216 54.000 0.182 0.000 0.847 83 D CB 1.117 42.014 40.800 0.161 0.000 1.082 83 D HN -0.345 8.132 8.370 0.177 0.000 0.480 84 Q N 5.219 125.134 119.800 0.191 0.000 2.084 84 Q HA -0.316 4.149 4.340 0.209 0.000 0.202 84 Q C 0.492 176.639 176.000 0.245 0.000 0.978 84 Q CA 2.814 58.735 55.803 0.196 0.000 0.844 84 Q CB -0.002 28.805 28.738 0.114 0.000 0.898 84 Q HN 0.545 8.897 8.270 0.136 0.000 0.426 85 L N -0.842 120.504 121.223 0.205 0.000 2.141 85 L HA -0.091 4.343 4.340 0.157 0.000 0.209 85 L C 2.445 179.474 176.870 0.266 0.000 1.094 85 L CA 2.377 57.330 54.840 0.189 0.000 0.763 85 L CB -1.536 40.604 42.059 0.136 0.000 0.908 85 L HN -0.091 8.243 8.230 0.173 0.000 0.437 86 Y N 0.533 120.942 120.300 0.181 0.000 2.165 86 Y HA -0.393 4.234 4.550 0.128 0.000 0.286 86 Y C 1.870 178.019 175.900 0.415 0.000 1.155 86 Y CA 2.662 60.884 58.100 0.203 0.000 1.164 86 Y CB -0.907 37.599 38.460 0.077 0.000 0.978 86 Y HN -0.252 8.147 8.280 0.386 0.113 0.513 87 F N -0.436 119.664 119.950 0.251 0.000 2.113 87 F HA -0.406 4.108 4.527 -0.022 0.000 0.297 87 F C 1.249 177.062 175.800 0.022 0.000 1.103 87 F CA 2.786 60.822 58.000 0.059 0.000 1.248 87 F CB 0.153 39.120 39.000 -0.055 0.000 0.999 87 F HN -0.576 8.088 8.300 0.608 0.000 0.475 88 S N -0.041 115.632 115.700 -0.045 0.000 2.383 88 S HA -0.413 3.868 4.470 -0.315 0.000 0.227 88 S C 2.190 176.764 174.600 -0.043 0.000 1.026 88 S CA 3.609 61.739 58.200 -0.115 0.000 0.981 88 S CB -0.106 63.113 63.200 0.032 0.000 0.818 88 S HN -0.459 7.972 8.310 0.201 0.000 0.472 89 R N 2.106 122.626 120.500 0.033 0.000 2.070 89 R HA -0.278 4.089 4.340 0.044 0.000 0.233 89 R C 2.479 178.787 176.300 0.013 0.000 1.137 89 R CA 3.244 59.378 56.100 0.057 0.000 0.945 89 R CB -0.037 30.346 30.300 0.139 0.000 0.845 89 R HN 0.083 8.304 8.270 0.090 0.104 0.430 90 V N -0.672 119.234 119.914 -0.014 0.000 2.307 90 V HA -0.388 3.731 4.120 -0.001 0.000 0.245 90 V C 1.885 177.900 176.094 -0.131 0.000 1.045 90 V CA 4.055 66.327 62.300 -0.047 0.000 1.024 90 V CB -0.212 31.580 31.823 -0.052 0.000 0.651 90 V HN -0.309 7.874 8.190 -0.012 0.000 0.449 91 F N 0.587 120.284 119.950 -0.421 0.000 2.216 91 F HA -0.454 3.831 4.527 -0.404 0.000 0.300 91 F C 1.184 176.800 175.800 -0.306 0.000 1.085 91 F CA 3.820 61.526 58.000 -0.490 0.000 1.326 91 F CB 0.124 38.556 39.000 -0.947 0.000 1.027 91 F HN 0.415 8.450 8.300 -0.260 0.109 0.497 92 K N -0.149 120.205 120.400 -0.076 0.000 2.032 92 K HA -0.405 4.044 4.320 -0.026 -0.144 0.209 92 K C 2.186 178.686 176.600 -0.168 0.000 1.048 92 K CA 3.226 59.468 56.287 -0.075 0.000 0.927 92 K CB -0.142 32.350 32.500 -0.013 0.000 0.712 92 K HN 0.071 8.177 8.250 -0.038 0.121 0.441 93 K N -1.772 118.541 120.400 -0.146 0.000 2.228 93 K HA -0.205 4.045 4.320 -0.116 0.000 0.202 93 K C 2.135 178.615 176.600 -0.201 0.000 1.051 93 K CA 2.441 58.647 56.287 -0.135 0.000 0.960 93 K CB -0.284 32.170 32.500 -0.076 0.000 0.743 93 K HN -0.720 7.462 8.250 -0.113 0.000 0.458 94 C N 0.384 119.506 119.300 -0.297 0.000 2.413 94 C HA -0.247 4.069 4.460 -0.239 0.000 0.276 94 C C 1.615 176.368 174.990 -0.396 0.000 1.236 94 C CA 3.229 62.034 59.018 -0.356 0.000 1.735 94 C CB 0.023 27.463 27.740 -0.499 0.000 2.031 94 C HN -0.021 7.892 8.230 -0.308 0.133 0.474 95 T N -4.484 109.748 114.554 -0.536 0.000 3.001 95 T HA 0.072 4.201 4.350 -0.368 0.000 0.251 95 T C 0.957 175.476 174.700 -0.302 0.000 1.040 95 T CA 0.169 61.995 62.100 -0.457 0.000 0.985 95 T CB 1.676 70.155 68.868 -0.648 0.000 1.011 95 T HN -0.526 7.314 8.240 -0.666 0.000 0.509 96 G N 2.817 111.465 108.800 -0.253 0.000 2.194 96 G HA2 -0.378 3.491 3.960 -0.126 0.000 0.236 96 G HA3 -0.378 3.502 3.960 -0.134 0.000 0.236 96 G C -1.692 173.141 174.900 -0.113 0.000 0.987 96 G CA -0.104 44.905 45.100 -0.152 0.000 0.635 96 G HN 0.094 8.031 8.290 -0.295 0.176 0.520 97 A N 0.361 123.101 122.820 -0.133 0.000 2.475 97 A HA 0.467 4.778 4.320 -0.016 0.000 0.301 97 A C -0.989 176.621 177.584 0.042 0.000 1.059 97 A CA -1.581 50.435 52.037 -0.035 0.000 0.710 97 A CB 2.207 21.203 19.000 -0.008 0.000 1.288 97 A HN -0.885 7.054 8.150 -0.227 0.074 0.408 98 S N 1.921 117.677 115.700 0.094 0.000 2.589 98 S HA 0.165 4.734 4.470 0.165 0.000 0.265 98 S C 0.104 174.853 174.600 0.248 0.000 1.342 98 S CA -2.104 56.186 58.200 0.150 0.000 1.005 98 S CB 0.230 63.481 63.200 0.085 0.000 0.909 98 S HN 0.374 8.723 8.310 0.065 0.000 0.555 99 P HA -0.058 4.435 4.420 0.123 0.000 0.219 99 P C 1.410 178.756 177.300 0.077 0.000 1.150 99 P CA 2.080 65.188 63.100 0.012 0.000 0.814 99 P CB 0.068 31.586 31.700 -0.304 0.000 0.787 100 S N -0.507 115.229 115.700 0.061 0.000 2.402 100 S HA -0.279 4.205 4.470 0.024 0.000 0.229 100 S C 2.162 176.801 174.600 0.065 0.000 1.021 100 S CA 3.630 61.857 58.200 0.046 0.000 0.974 100 S CB -0.316 62.906 63.200 0.037 0.000 0.800 100 S HN -0.331 7.994 8.310 0.056 0.019 0.484 101 E N 2.449 122.713 120.200 0.106 0.000 2.046 101 E HA -0.260 4.135 4.350 0.075 0.000 0.190 101 E C 2.062 178.764 176.600 0.170 0.000 0.982 101 E CA 2.907 59.376 56.400 0.114 0.000 0.800 101 E CB -0.166 29.602 29.700 0.113 0.000 0.756 101 E HN -0.755 7.659 8.360 0.118 0.017 0.449 102 F N 0.749 120.736 119.950 0.062 0.000 2.102 102 F HA -0.354 4.207 4.527 0.056 0.000 0.298 102 F C 1.716 177.542 175.800 0.042 0.000 1.105 102 F CA 2.563 60.605 58.000 0.071 0.000 1.239 102 F CB 0.165 39.254 39.000 0.147 0.000 0.991 102 F HN -0.608 7.907 8.300 0.358 0.000 0.474 103 R N -1.159 119.295 120.500 -0.076 0.000 2.096 103 R HA -0.349 3.767 4.340 -0.372 0.000 0.235 103 R C 2.117 178.330 176.300 -0.144 0.000 1.127 103 R CA 2.536 58.518 56.100 -0.196 0.000 0.968 103 R CB 0.066 30.312 30.300 -0.090 0.000 0.861 103 R HN -0.132 8.197 8.270 0.099 0.000 0.440 104 A N -4.381 118.403 122.820 -0.060 0.000 2.014 104 A HA -0.084 4.208 4.320 -0.048 0.000 0.218 104 A C 0.847 178.404 177.584 -0.046 0.000 1.163 104 A CA 0.935 52.948 52.037 -0.040 0.000 0.652 104 A CB 0.045 19.042 19.000 -0.005 0.000 0.808 104 A HN -0.533 7.514 8.150 -0.016 0.093 0.449 105 G N -1.661 107.109 108.800 -0.050 0.000 2.143 105 G HA2 -0.280 3.658 3.960 -0.037 0.000 0.249 105 G HA3 -0.280 3.648 3.960 -0.054 0.000 0.249 105 G C -0.130 174.780 174.900 0.016 0.000 0.981 105 G CA -0.080 45.000 45.100 -0.033 0.000 0.665 105 G HN -0.326 7.792 8.290 -0.046 0.144 0.528 106 C N 1.092 120.410 119.300 0.030 0.000 2.593 106 C HA -0.028 4.445 4.460 0.023 0.000 0.409 106 C C 0.113 175.133 174.990 0.050 0.000 1.304 106 C CA 0.271 59.309 59.018 0.033 0.000 2.007 106 C CB 0.766 28.524 27.740 0.030 0.000 2.614 106 C HN -0.430 7.767 8.230 0.030 0.051 0.585 107 E N 0.000 120.223 120.200 0.038 0.000 2.725 107 E HA 0.000 4.381 4.350 0.051 0.000 0.291 107 E CA 0.000 56.423 56.400 0.039 0.000 0.976 107 E CB 0.000 29.717 29.700 0.028 0.000 0.812 107 E HN 0.000 8.377 8.360 0.029 0.000 0.440