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 2k0z_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLEDYAISLE EVNFNDFIVV DVRELDEYEE LHLPNATLIS VNDQEKLADF DATA SEQUENCE LSQHKDKKVL LHCRAGRRAL DAAKSMHELG YTPYYLEGNV YDFEKYGFRM DATA SEQUENCE VYDDTCDKKN 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 4.508 4.480 0.047 0.000 0.227 1 M C 0.000 176.273 176.300 -0.046 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.561 32.600 -0.065 0.000 1.302 2 L N -3.224 117.843 121.223 -0.260 0.000 2.627 2 L HA 0.233 4.328 4.340 -0.408 0.000 0.233 2 L C 0.314 177.277 176.870 0.155 0.000 1.144 2 L CA 1.657 56.307 54.840 -0.315 0.000 0.892 2 L CB -0.878 40.665 42.059 -0.860 0.000 1.039 2 L HN -0.053 8.000 8.230 -0.295 0.000 0.442 3 E N 1.065 121.338 120.200 0.121 0.000 2.118 3 E HA -0.269 4.192 4.350 0.185 0.000 0.195 3 E C 2.401 179.089 176.600 0.148 0.000 0.992 3 E CA 2.584 59.070 56.400 0.144 0.000 0.804 3 E CB -1.027 28.724 29.700 0.084 0.000 0.741 3 E HN 0.400 8.706 8.360 0.051 0.085 0.458 4 D N -0.035 120.488 120.400 0.205 0.000 2.224 4 D HA -0.192 4.502 4.640 0.090 0.000 0.205 4 D C 0.299 176.698 176.300 0.165 0.000 0.965 4 D CA 2.440 56.541 54.000 0.169 0.000 0.852 4 D CB -0.071 40.836 40.800 0.178 0.000 0.947 4 D HN -0.699 7.799 8.370 0.234 0.012 0.494 5 Y N -4.132 116.194 120.300 0.043 0.000 2.529 5 Y HA -0.123 4.604 4.550 0.295 0.000 0.290 5 Y C -1.063 174.635 175.900 -0.337 0.000 1.177 5 Y CA -0.760 57.382 58.100 0.070 0.000 1.305 5 Y CB -0.775 37.740 38.460 0.092 0.000 1.047 5 Y HN -0.401 8.072 8.280 0.601 0.168 0.522 6 A N 0.376 122.988 122.820 -0.346 0.000 2.785 6 A HA 0.074 3.402 4.320 -1.654 0.000 0.294 6 A C -0.842 176.523 177.584 -0.366 0.000 1.597 6 A CA -0.483 51.137 52.037 -0.695 0.000 1.283 6 A CB -0.958 17.889 19.000 -0.254 0.000 1.088 6 A HN -0.862 7.063 8.150 -0.064 0.187 0.568 7 I N 5.162 125.495 120.570 -0.396 0.000 2.416 7 I HA -0.054 4.196 4.170 -0.205 -0.203 0.288 7 I C -0.312 175.689 176.117 -0.194 0.000 1.051 7 I CA -0.138 61.002 61.300 -0.266 0.000 1.375 7 I CB 0.878 38.668 38.000 -0.350 0.000 1.407 7 I HN -0.068 7.815 8.210 -0.545 0.000 0.516 8 S N 5.397 121.023 115.700 -0.124 0.000 2.672 8 S HA 0.449 5.066 4.470 -0.043 -0.173 0.276 8 S C 1.389 175.938 174.600 -0.086 0.000 1.207 8 S CA -1.234 56.929 58.200 -0.063 0.000 1.002 8 S CB 1.328 64.521 63.200 -0.011 0.000 0.998 8 S HN -0.521 7.941 8.310 -0.112 -0.220 0.542 9 L N 2.577 123.769 121.223 -0.052 0.000 2.217 9 L HA -0.157 4.035 4.340 -0.247 0.000 0.211 9 L C 0.323 177.228 176.870 0.060 0.000 1.107 9 L CA 2.567 57.339 54.840 -0.115 0.000 0.783 9 L CB 0.183 42.145 42.059 -0.161 0.000 0.919 9 L HN 0.218 8.443 8.230 -0.008 0.000 0.442 10 E N -2.997 117.315 120.200 0.186 0.000 2.502 10 E HA -0.096 4.582 4.350 0.546 0.000 0.194 10 E C -0.555 176.143 176.600 0.164 0.000 1.062 10 E CA 1.299 57.890 56.400 0.318 0.000 0.867 10 E CB -1.217 28.651 29.700 0.280 0.000 0.888 10 E HN 0.430 8.827 8.360 0.118 0.034 0.510 11 E N -3.284 116.961 120.200 0.074 0.000 2.676 11 E HA 0.133 4.515 4.350 0.053 0.000 0.225 11 E C -0.368 176.223 176.600 -0.014 0.000 0.944 11 E CA -0.782 55.635 56.400 0.029 0.000 1.156 11 E CB 1.320 31.020 29.700 -0.001 0.000 1.117 11 E HN -0.699 7.501 8.360 0.032 0.179 0.523 12 V N 0.889 120.740 119.914 -0.103 0.000 2.881 12 V HA -0.072 3.963 4.120 -0.142 0.000 0.303 12 V C -1.147 174.810 176.094 -0.229 0.000 1.070 12 V CA -0.221 61.903 62.300 -0.293 0.000 1.074 12 V CB 0.760 32.084 31.823 -0.832 0.000 1.012 12 V HN -0.719 7.421 8.190 -0.084 0.000 0.482 13 N N 4.977 123.531 118.700 -0.244 0.000 2.716 13 N HA 0.182 4.981 4.740 0.099 0.000 0.253 13 N C -0.481 174.774 175.510 -0.425 0.000 1.170 13 N CA -0.707 52.207 53.050 -0.227 0.000 0.807 13 N CB 1.318 39.660 38.487 -0.242 0.000 1.183 13 N HN 0.124 8.495 8.380 -0.016 0.000 0.524 14 F N 3.834 123.610 119.950 -0.290 0.000 2.202 14 F HA -0.447 4.086 4.527 0.009 0.000 0.301 14 F C 1.393 177.111 175.800 -0.136 0.000 1.082 14 F CA 4.229 62.105 58.000 -0.206 0.000 1.313 14 F CB -0.575 38.187 39.000 -0.396 0.000 1.024 14 F HN 0.495 8.298 8.300 -0.828 0.000 0.495 15 N N -2.417 116.319 118.700 0.060 0.000 2.205 15 N HA -0.288 4.479 4.740 0.044 0.000 0.186 15 N C 0.617 176.033 175.510 -0.155 0.000 1.015 15 N CA 2.272 55.319 53.050 -0.004 0.000 0.862 15 N CB -1.008 37.497 38.487 0.030 0.000 0.986 15 N HN 0.159 8.610 8.380 0.150 0.018 0.429 16 D N -1.603 118.541 120.400 -0.427 0.000 2.269 16 D HA -0.071 4.359 4.640 -0.352 0.000 0.208 16 D C -0.905 175.044 176.300 -0.584 0.000 0.963 16 D CA 1.588 55.213 54.000 -0.625 0.000 0.864 16 D CB 0.771 40.984 40.800 -0.979 0.000 0.936 16 D HN -0.285 7.633 8.370 -0.496 0.155 0.505 17 F N -5.413 114.534 119.950 -0.004 0.000 2.575 17 F HA 0.224 4.764 4.527 0.021 0.000 0.330 17 F C 0.165 176.015 175.800 0.082 0.000 1.056 17 F CA -2.528 55.489 58.000 0.027 0.000 0.964 17 F CB 2.355 41.362 39.000 0.013 0.000 1.258 17 F HN -0.873 7.014 8.300 -0.435 0.153 0.484 18 I N 2.186 122.940 120.570 0.307 0.000 2.322 18 I HA 0.025 4.327 4.170 0.221 0.000 0.292 18 I C -0.668 175.627 176.117 0.297 0.000 1.060 18 I CA 0.044 61.507 61.300 0.272 0.000 1.309 18 I CB -0.512 37.656 38.000 0.280 0.000 1.415 18 I HN 0.470 8.876 8.210 0.327 0.000 0.492 19 V N 8.559 128.619 119.914 0.243 0.000 2.686 19 V HA 0.261 4.694 4.120 0.264 -0.155 0.295 19 V C -0.514 175.672 176.094 0.155 0.000 1.057 19 V CA -0.536 61.897 62.300 0.222 0.000 1.012 19 V CB 1.264 33.176 31.823 0.148 0.000 1.006 19 V HN -0.206 8.109 8.190 0.207 0.000 0.477 20 V N 5.108 125.111 119.914 0.148 0.000 2.531 20 V HA 0.163 4.447 4.120 -0.076 -0.210 0.301 20 V C -2.201 173.930 176.094 0.062 0.000 1.034 20 V CA -1.135 61.164 62.300 -0.001 0.000 0.865 20 V CB 3.436 35.170 31.823 -0.149 0.000 0.995 20 V HN 0.760 9.078 8.190 0.213 0.000 0.424 21 D N 7.767 128.171 120.400 0.008 0.000 2.374 21 D HA 0.098 4.372 4.640 -0.611 0.000 0.240 21 D C -0.601 175.571 176.300 -0.213 0.000 1.229 21 D CA -0.254 53.648 54.000 -0.163 0.000 0.895 21 D CB 0.810 41.685 40.800 0.126 0.000 1.046 21 D HN 0.164 8.420 8.370 -0.000 0.114 0.498 22 V N 2.814 122.579 119.914 -0.249 0.000 2.221 22 V HA 0.847 5.192 4.120 -0.155 -0.318 0.258 22 V C -1.747 174.258 176.094 -0.149 0.000 1.179 22 V CA -1.659 60.542 62.300 -0.164 0.000 1.022 22 V CB -2.212 29.544 31.823 -0.111 0.000 1.228 22 V HN -0.302 7.680 8.190 -0.345 0.000 0.487 23 R N 4.030 124.450 120.500 -0.133 0.000 4.948 23 R HA 0.317 4.605 4.340 -0.087 0.000 0.106 23 R C -0.968 175.285 176.300 -0.078 0.000 1.250 23 R CA 0.593 56.634 56.100 -0.099 0.000 0.850 23 R CB 2.556 32.796 30.300 -0.101 0.000 1.132 23 R HN -0.292 7.895 8.270 -0.139 0.000 0.391 24 E N -3.127 117.033 120.200 -0.068 0.000 2.392 24 E HA 0.285 4.594 4.350 -0.068 0.000 0.281 24 E C -0.824 175.757 176.600 -0.031 0.000 1.088 24 E CA -0.790 55.578 56.400 -0.053 0.000 0.850 24 E CB 2.781 32.459 29.700 -0.035 0.000 1.267 24 E HN -0.208 8.115 8.360 -0.062 0.000 0.438 25 L N 3.735 124.937 121.223 -0.034 0.000 1.971 25 L HA -0.327 4.005 4.340 -0.012 0.000 0.215 25 L C 1.206 178.111 176.870 0.058 0.000 1.072 25 L CA 3.718 58.560 54.840 0.003 0.000 0.758 25 L CB 0.196 42.246 42.059 -0.015 0.000 0.889 25 L HN 0.642 8.844 8.230 -0.047 0.000 0.433 26 D N -2.558 117.854 120.400 0.021 0.000 2.123 26 D HA -0.358 4.461 4.640 0.016 -0.170 0.196 26 D C 1.981 178.284 176.300 0.005 0.000 0.992 26 D CA 3.467 57.475 54.000 0.014 0.000 0.833 26 D CB -0.068 40.734 40.800 0.004 0.000 0.954 26 D HN -0.464 8.187 8.370 0.005 -0.279 0.455 27 E N -0.713 119.488 120.200 0.003 0.000 2.077 27 E HA -0.359 4.131 4.350 -0.040 -0.163 0.193 27 E C 2.248 178.837 176.600 -0.018 0.000 0.989 27 E CA 2.730 59.116 56.400 -0.022 0.000 0.800 27 E CB -0.366 29.315 29.700 -0.032 0.000 0.746 27 E HN 0.042 8.404 8.360 0.003 0.000 0.452 28 Y N 0.663 120.894 120.300 -0.115 0.000 2.242 28 Y HA -0.343 4.243 4.550 -0.091 -0.091 0.291 28 Y C 1.377 177.186 175.900 -0.151 0.000 1.137 28 Y CA 3.107 61.123 58.100 -0.141 0.000 1.181 28 Y CB 0.179 38.527 38.460 -0.186 0.000 0.989 28 Y HN -0.239 8.119 8.280 0.130 0.000 0.527 29 E N -1.907 118.216 120.200 -0.129 0.000 2.072 29 E HA -0.355 4.032 4.350 -0.333 -0.236 0.190 29 E C 2.736 179.259 176.600 -0.129 0.000 0.982 29 E CA 2.313 58.611 56.400 -0.170 0.000 0.803 29 E CB 0.156 29.835 29.700 -0.036 0.000 0.755 29 E HN -0.302 7.983 8.360 0.026 0.091 0.453 30 E N -3.160 116.979 120.200 -0.103 0.000 2.106 30 E HA -0.191 4.131 4.350 -0.047 0.000 0.192 30 E C 0.412 176.852 176.600 -0.266 0.000 0.984 30 E CA 2.237 58.574 56.400 -0.104 0.000 0.806 30 E CB 0.730 30.394 29.700 -0.060 0.000 0.750 30 E HN -0.301 8.010 8.360 -0.080 0.000 0.458 31 L N -8.114 112.898 121.223 -0.352 0.000 2.672 31 L HA 0.655 4.867 4.340 -0.515 -0.181 0.256 31 L C -2.508 174.220 176.870 -0.236 0.000 0.946 31 L CA -0.715 53.777 54.840 -0.580 0.000 0.889 31 L CB 3.379 44.657 42.059 -1.303 0.000 1.441 31 L HN -0.710 7.372 8.230 -0.247 0.000 0.418 32 H N -3.885 114.990 119.070 -0.324 0.000 2.950 32 H HA 0.425 4.949 4.556 -0.053 0.000 0.307 32 H C -2.552 172.715 175.328 -0.101 0.000 1.403 32 H CA -1.164 54.797 56.048 -0.145 0.000 1.145 32 H CB 2.575 32.247 29.762 -0.149 0.000 1.844 32 H HN 0.070 8.167 8.280 -0.306 0.000 0.515 33 L N -0.531 120.557 121.223 -0.225 0.000 2.395 33 L HA 0.428 4.595 4.340 -0.288 0.000 0.269 33 L C 0.679 177.389 176.870 -0.268 0.000 1.133 33 L CA -2.480 52.170 54.840 -0.316 0.000 0.812 33 L CB 0.085 41.852 42.059 -0.487 0.000 1.125 33 L HN 0.512 8.724 8.230 -0.030 0.000 0.452 34 P HA -0.010 4.347 4.420 -0.106 0.000 0.242 34 P C -1.073 176.249 177.300 0.037 0.000 1.197 34 P CA 0.857 63.905 63.100 -0.086 0.000 0.765 34 P CB 0.011 31.676 31.700 -0.059 0.000 0.936 35 N N -2.649 116.072 118.700 0.035 0.000 2.197 35 N HA 0.060 4.864 4.740 0.107 0.000 0.228 35 N C -1.799 173.782 175.510 0.118 0.000 1.212 35 N CA 0.104 53.205 53.050 0.085 0.000 0.883 35 N CB 1.064 39.595 38.487 0.072 0.000 1.107 35 N HN -0.059 8.213 8.380 -0.029 0.090 0.519 36 A N 0.795 123.712 122.820 0.162 0.000 2.260 36 A HA 0.262 4.760 4.320 0.163 -0.080 0.308 36 A C -0.933 176.781 177.584 0.216 0.000 1.254 36 A CA -1.236 50.931 52.037 0.217 0.000 0.874 36 A CB 0.803 19.999 19.000 0.327 0.000 1.153 36 A HN -0.416 7.691 8.150 0.184 0.154 0.527 37 T N 6.442 121.008 114.554 0.019 0.000 2.749 37 T HA 0.003 4.303 4.350 -0.084 0.000 0.295 37 T C -0.380 174.150 174.700 -0.283 0.000 0.936 37 T CA 0.252 62.253 62.100 -0.164 0.000 1.060 37 T CB 1.042 69.654 68.868 -0.427 0.000 0.904 37 T HN 0.064 8.193 8.240 -0.012 0.104 0.500 38 L N 9.544 130.476 121.223 -0.486 0.000 2.530 38 L HA -0.027 4.151 4.340 -0.485 -0.129 0.273 38 L C -1.460 175.166 176.870 -0.405 0.000 1.141 38 L CA 0.588 55.047 54.840 -0.635 0.000 0.905 38 L CB 0.363 41.691 42.059 -1.219 0.000 1.202 38 L HN 0.557 8.467 8.230 -0.533 0.000 0.473 39 I N 7.576 127.962 120.570 -0.306 0.000 2.722 39 I HA 0.204 4.245 4.170 -0.214 0.000 0.295 39 I C -1.357 174.654 176.117 -0.177 0.000 1.161 39 I CA -1.360 59.803 61.300 -0.230 0.000 1.032 39 I CB 4.263 42.125 38.000 -0.231 0.000 1.244 39 I HN 0.497 8.538 8.210 -0.280 0.000 0.421 40 S N 3.776 119.393 115.700 -0.138 0.000 2.610 40 S HA 0.262 4.767 4.470 -0.113 -0.103 0.273 40 S C 0.799 175.345 174.600 -0.091 0.000 1.274 40 S CA -0.819 57.317 58.200 -0.107 0.000 1.023 40 S CB 0.821 63.969 63.200 -0.087 0.000 0.962 40 S HN 0.030 8.524 8.310 -0.131 -0.262 0.523 41 V N 2.807 122.673 119.914 -0.080 0.000 2.688 41 V HA -0.364 3.713 4.120 -0.071 0.000 0.256 41 V C -0.137 175.924 176.094 -0.055 0.000 1.084 41 V CA 2.327 64.587 62.300 -0.067 0.000 1.103 41 V CB 0.044 31.829 31.823 -0.063 0.000 0.688 41 V HN 0.275 8.417 8.190 -0.081 0.000 0.480 42 N N -6.695 111.973 118.700 -0.052 0.000 2.424 42 N HA -0.155 4.669 4.740 -0.037 -0.106 0.178 42 N C -0.391 175.095 175.510 -0.041 0.000 1.060 42 N CA -0.027 52.998 53.050 -0.042 0.000 0.901 42 N CB -0.054 38.410 38.487 -0.038 0.000 0.979 42 N HN 0.016 8.326 8.380 -0.057 0.036 0.451 43 D N 2.064 122.433 120.400 -0.051 0.000 2.545 43 D HA 0.111 4.815 4.640 -0.041 -0.089 0.227 43 D C -0.190 176.085 176.300 -0.041 0.000 1.150 43 D CA 0.213 54.183 54.000 -0.050 0.000 1.046 43 D CB -1.871 38.888 40.800 -0.070 0.000 1.098 43 D HN -0.406 7.753 8.370 -0.061 0.174 0.502 44 Q N 1.865 121.649 119.800 -0.025 0.000 2.137 44 Q HA -0.264 4.067 4.340 -0.015 0.000 0.198 44 Q C 1.481 177.481 176.000 0.002 0.000 0.960 44 Q CA 3.059 58.856 55.803 -0.010 0.000 0.847 44 Q CB 0.001 28.739 28.738 0.000 0.000 0.915 44 Q HN -0.403 7.815 8.270 -0.024 0.038 0.448 45 E N -1.294 118.906 120.200 -0.001 0.000 2.107 45 E HA -0.371 3.993 4.350 0.023 0.000 0.191 45 E C 2.079 178.681 176.600 0.004 0.000 0.982 45 E CA 2.931 59.336 56.400 0.008 0.000 0.809 45 E CB -1.508 28.194 29.700 0.004 0.000 0.756 45 E HN 0.498 8.853 8.360 -0.008 0.000 0.459 46 K N -1.158 119.235 120.400 -0.012 0.000 2.116 46 K HA -0.094 4.227 4.320 0.003 0.000 0.203 46 K C 1.734 178.329 176.600 -0.007 0.000 1.052 46 K CA 1.753 58.032 56.287 -0.014 0.000 0.952 46 K CB -0.602 31.872 32.500 -0.043 0.000 0.729 46 K HN -0.216 8.021 8.250 -0.021 0.000 0.446 47 L N -0.797 120.406 121.223 -0.034 0.000 2.027 47 L HA -0.266 4.046 4.340 -0.046 0.000 0.206 47 L C 0.826 177.655 176.870 -0.069 0.000 1.074 47 L CA 2.712 57.525 54.840 -0.045 0.000 0.745 47 L CB -0.272 41.751 42.059 -0.062 0.000 0.898 47 L HN -0.497 7.711 8.230 -0.038 0.000 0.433 48 A N -2.532 120.234 122.820 -0.090 0.000 1.972 48 A HA -0.324 3.659 4.320 -0.562 0.000 0.219 48 A C 1.847 179.354 177.584 -0.130 0.000 1.169 48 A CA 2.830 54.756 52.037 -0.185 0.000 0.635 48 A CB -0.874 18.179 19.000 0.087 0.000 0.810 48 A HN -0.161 7.967 8.150 -0.037 0.000 0.446 49 D N -0.458 119.933 120.400 -0.014 0.000 2.097 49 D HA -0.318 4.335 4.640 0.023 0.000 0.195 49 D C 1.665 177.976 176.300 0.019 0.000 0.989 49 D CA 3.531 57.542 54.000 0.018 0.000 0.827 49 D CB 0.005 40.827 40.800 0.037 0.000 0.966 49 D HN -0.626 7.656 8.370 0.000 0.089 0.456 50 F N -0.563 119.326 119.950 -0.102 0.000 2.161 50 F HA -0.353 4.149 4.527 -0.043 0.000 0.300 50 F C 1.214 176.951 175.800 -0.105 0.000 1.089 50 F CA 3.185 61.136 58.000 -0.080 0.000 1.282 50 F CB 0.438 39.394 39.000 -0.073 0.000 1.010 50 F HN -0.575 7.821 8.300 0.161 0.000 0.485 51 L N -4.409 116.724 121.223 -0.150 0.000 2.341 51 L HA -0.323 3.890 4.340 -0.211 0.000 0.214 51 L C 1.727 178.469 176.870 -0.214 0.000 1.115 51 L CA 1.913 56.555 54.840 -0.330 0.000 0.820 51 L CB -0.331 41.248 42.059 -0.799 0.000 0.944 51 L HN -0.429 7.622 8.230 -0.129 0.102 0.452 52 S N -1.900 113.727 115.700 -0.123 0.000 2.496 52 S HA -0.217 4.386 4.470 0.222 0.000 0.224 52 S C 2.354 176.933 174.600 -0.035 0.000 0.996 52 S CA 2.193 60.434 58.200 0.067 0.000 0.927 52 S CB -0.250 63.022 63.200 0.119 0.000 0.774 52 S HN -0.269 7.798 8.310 -0.166 0.143 0.524 53 Q N -0.181 119.559 119.800 -0.101 0.000 2.135 53 Q HA -0.168 4.093 4.340 -0.131 0.000 0.204 53 Q C 0.294 176.158 176.000 -0.227 0.000 0.981 53 Q CA 1.830 57.549 55.803 -0.140 0.000 0.856 53 Q CB 0.478 29.127 28.738 -0.148 0.000 0.902 53 Q HN -0.643 7.522 8.270 -0.122 0.031 0.425 54 H N -4.114 114.892 119.070 -0.106 0.000 3.188 54 H HA 0.160 4.700 4.556 -0.027 0.000 0.325 54 H C -1.156 174.150 175.328 -0.038 0.000 1.033 54 H CA -0.144 55.867 56.048 -0.062 0.000 1.443 54 H CB 2.315 32.031 29.762 -0.077 0.000 1.968 54 H HN -0.503 7.718 8.280 -0.075 0.015 0.449 55 K N 3.203 123.675 120.400 0.119 0.000 2.167 55 K HA -0.123 4.394 4.320 0.143 -0.111 0.203 55 K C -0.003 176.671 176.600 0.123 0.000 1.052 55 K CA 2.518 58.889 56.287 0.141 0.000 0.956 55 K CB 0.623 33.220 32.500 0.162 0.000 0.735 55 K HN 0.202 8.504 8.250 0.088 0.000 0.451 56 D N -1.622 118.856 120.400 0.130 0.000 2.498 56 D HA -0.024 4.676 4.640 0.100 0.000 0.229 56 D C -0.715 175.636 176.300 0.085 0.000 1.188 56 D CA 1.132 55.197 54.000 0.108 0.000 1.028 56 D CB -1.544 39.317 40.800 0.103 0.000 1.087 56 D HN -0.127 8.334 8.370 0.151 0.000 0.510 57 K N 2.301 122.758 120.400 0.095 0.000 2.615 57 K HA 0.201 4.562 4.320 0.068 0.000 0.291 57 K C -1.597 175.104 176.600 0.169 0.000 1.017 57 K CA -1.489 54.852 56.287 0.089 0.000 0.882 57 K CB 1.727 34.249 32.500 0.037 0.000 1.522 57 K HN -0.445 7.830 8.250 0.113 0.043 0.412 58 K N 2.255 122.777 120.400 0.202 0.000 2.354 58 K HA 0.207 4.777 4.320 0.416 0.000 0.257 58 K C -1.791 175.008 176.600 0.332 0.000 1.062 58 K CA -0.566 55.910 56.287 0.315 0.000 0.971 58 K CB 0.187 32.861 32.500 0.289 0.000 1.305 58 K HN 0.216 8.560 8.250 0.156 0.000 0.449 59 V N 5.760 125.883 119.914 0.349 0.000 2.513 59 V HA 0.575 5.104 4.120 0.333 -0.209 0.299 59 V C -2.225 174.040 176.094 0.285 0.000 1.035 59 V CA -1.683 60.812 62.300 0.325 0.000 0.889 59 V CB 3.491 35.520 31.823 0.344 0.000 0.988 59 V HN 0.414 8.829 8.190 0.375 0.000 0.440 60 L N 6.278 127.633 121.223 0.220 0.000 2.318 60 L HA 0.407 4.955 4.340 0.125 -0.134 0.277 60 L C -2.579 174.412 176.870 0.202 0.000 1.008 60 L CA -1.441 53.478 54.840 0.132 0.000 0.846 60 L CB 2.484 44.538 42.059 -0.009 0.000 1.220 60 L HN 0.370 8.759 8.230 0.264 0.000 0.423 61 L N 7.853 129.198 121.223 0.204 0.000 2.385 61 L HA 0.180 4.746 4.340 0.115 -0.157 0.285 61 L C -0.382 176.609 176.870 0.203 0.000 1.125 61 L CA -0.880 54.057 54.840 0.162 0.000 0.890 61 L CB -1.520 40.617 42.059 0.129 0.000 1.251 61 L HN 0.455 8.719 8.230 0.231 0.105 0.445 62 H N 3.528 122.680 119.070 0.137 0.000 2.487 62 H HA 0.406 5.240 4.556 0.212 -0.150 0.333 62 H C -1.412 174.010 175.328 0.156 0.000 1.114 62 H CA -1.907 54.253 56.048 0.186 0.000 1.310 62 H CB 1.366 31.245 29.762 0.194 0.000 1.462 62 H HN 0.719 9.158 8.280 0.265 0.000 0.516 63 C N 3.672 123.031 119.300 0.099 0.000 2.667 63 C HA 0.368 4.721 4.460 -0.179 0.000 0.323 63 C C 0.508 175.533 174.990 0.059 0.000 1.214 63 C CA -2.684 56.325 59.018 -0.016 0.000 1.721 63 C CB 3.829 31.582 27.740 0.022 0.000 2.275 63 C HN -0.330 8.062 8.230 0.270 0.000 0.491 64 R N 3.672 124.148 120.500 -0.040 0.000 2.127 64 R HA -0.373 3.869 4.340 -0.163 0.000 0.238 64 R C 0.073 176.378 176.300 0.008 0.000 1.134 64 R CA 3.372 59.431 56.100 -0.068 0.000 0.975 64 R CB -0.095 30.165 30.300 -0.068 0.000 0.865 64 R HN 0.627 8.850 8.270 -0.079 0.000 0.447 65 A N -6.594 116.251 122.820 0.041 0.000 2.042 65 A HA 0.432 4.793 4.320 0.068 0.000 0.204 65 A C -0.815 176.823 177.584 0.090 0.000 1.712 65 A CA 0.326 52.401 52.037 0.064 0.000 0.890 65 A CB 2.079 21.110 19.000 0.051 0.000 1.176 65 A HN -0.649 7.501 8.150 0.029 0.018 0.573 66 G N -4.292 104.560 108.800 0.088 0.000 3.509 66 G HA2 -0.167 4.027 3.960 0.158 0.000 0.220 66 G HA3 -0.167 3.875 3.960 0.138 0.000 0.220 66 G C 0.409 175.372 174.900 0.104 0.000 0.951 66 G CA 0.513 45.689 45.100 0.127 0.000 0.844 66 G HN -0.486 7.841 8.290 0.062 0.000 0.568 67 R N 1.584 122.116 120.500 0.054 0.000 2.073 67 R HA -0.154 4.198 4.340 0.020 0.000 0.229 67 R C 1.007 177.296 176.300 -0.020 0.000 1.120 67 R CA 1.835 57.945 56.100 0.017 0.000 0.967 67 R CB -0.337 29.968 30.300 0.009 0.000 0.862 67 R HN 0.295 8.594 8.270 0.049 0.000 0.436 68 R N -1.567 118.923 120.500 -0.016 0.000 2.148 68 R HA -0.181 4.264 4.340 -0.053 -0.137 0.227 68 R C 1.943 178.213 176.300 -0.050 0.000 1.103 68 R CA 2.034 58.109 56.100 -0.042 0.000 0.983 68 R CB -1.415 28.858 30.300 -0.045 0.000 0.874 68 R HN -0.524 7.745 8.270 -0.001 0.000 0.451 69 A N -0.563 122.254 122.820 -0.004 0.000 1.858 69 A HA -0.256 4.088 4.320 0.040 0.000 0.216 69 A C 1.731 179.225 177.584 -0.149 0.000 1.190 69 A CA 2.921 54.987 52.037 0.048 0.000 0.617 69 A CB -0.806 18.331 19.000 0.229 0.000 0.827 69 A HN -0.018 8.127 8.150 0.026 0.021 0.443 70 L N -1.814 119.245 121.223 -0.273 0.000 1.994 70 L HA -0.391 3.039 4.340 -1.517 0.000 0.208 70 L C 1.347 177.977 176.870 -0.400 0.000 1.071 70 L CA 3.076 57.525 54.840 -0.651 0.000 0.745 70 L CB -0.472 41.389 42.059 -0.329 0.000 0.892 70 L HN -0.621 7.565 8.230 -0.074 0.000 0.431 71 D N -1.017 119.258 120.400 -0.209 0.000 2.127 71 D HA -0.446 4.113 4.640 -0.135 0.000 0.190 71 D C 2.171 178.394 176.300 -0.127 0.000 1.000 71 D CA 4.044 57.960 54.000 -0.139 0.000 0.839 71 D CB -0.298 40.449 40.800 -0.088 0.000 0.955 71 D HN 0.080 8.353 8.370 -0.161 0.000 0.446 72 A N -1.145 121.607 122.820 -0.113 0.000 1.902 72 A HA -0.250 4.034 4.320 -0.061 0.000 0.217 72 A C 1.726 179.270 177.584 -0.066 0.000 1.181 72 A CA 2.949 54.940 52.037 -0.076 0.000 0.623 72 A CB -0.409 18.553 19.000 -0.064 0.000 0.818 72 A HN -0.387 7.694 8.150 -0.115 0.000 0.443 73 A N -2.025 120.724 122.820 -0.119 0.000 1.930 73 A HA -0.387 3.963 4.320 0.050 0.000 0.217 73 A C 1.958 179.511 177.584 -0.051 0.000 1.175 73 A CA 2.919 54.917 52.037 -0.065 0.000 0.627 73 A CB -0.679 18.219 19.000 -0.169 0.000 0.815 73 A HN -0.447 7.590 8.150 -0.188 0.000 0.443 74 K N -1.093 119.193 120.400 -0.190 0.000 2.002 74 K HA -0.405 3.781 4.320 -0.223 0.000 0.209 74 K C 2.547 179.126 176.600 -0.034 0.000 1.048 74 K CA 3.672 59.864 56.287 -0.158 0.000 0.930 74 K CB -0.183 32.211 32.500 -0.176 0.000 0.714 74 K HN 0.098 8.197 8.250 -0.252 0.000 0.438 75 S N -0.352 115.329 115.700 -0.030 0.000 2.374 75 S HA -0.331 4.301 4.470 -0.003 -0.164 0.227 75 S C 2.243 176.880 174.600 0.061 0.000 1.037 75 S CA 3.156 61.359 58.200 0.005 0.000 1.024 75 S CB -0.052 63.143 63.200 -0.008 0.000 0.861 75 S HN -0.525 7.747 8.310 -0.063 0.000 0.456 76 M N -0.158 119.499 119.600 0.096 0.000 2.156 76 M HA -0.302 4.336 4.480 0.264 0.000 0.264 76 M C 1.588 178.005 176.300 0.195 0.000 1.067 76 M CA 1.427 56.843 55.300 0.194 0.000 1.131 76 M CB -0.933 31.744 32.600 0.129 0.000 1.368 76 M HN -0.678 7.553 8.290 0.063 0.097 0.416 77 H N 0.085 119.157 119.070 0.002 0.000 2.421 77 H HA -0.148 4.696 4.556 -0.049 -0.317 0.298 77 H C 2.797 178.086 175.328 -0.065 0.000 1.087 77 H CA 3.538 59.548 56.048 -0.064 0.000 1.330 77 H CB 0.126 29.794 29.762 -0.156 0.000 1.388 77 H HN -0.116 8.325 8.280 0.268 0.000 0.526 78 E N -1.200 119.038 120.200 0.063 0.000 2.285 78 E HA -0.204 4.143 4.350 -0.004 0.000 0.194 78 E C 1.185 177.771 176.600 -0.024 0.000 0.997 78 E CA 1.696 58.100 56.400 0.007 0.000 0.845 78 E CB -0.075 29.626 29.700 0.002 0.000 0.782 78 E HN -0.319 7.975 8.360 0.084 0.116 0.491 79 L N -4.061 117.154 121.223 -0.013 0.000 2.611 79 L HA 0.124 4.413 4.340 -0.085 0.000 0.229 79 L C 0.123 176.783 176.870 -0.349 0.000 1.137 79 L CA -0.377 54.408 54.840 -0.092 0.000 0.901 79 L CB -0.513 41.592 42.059 0.077 0.000 1.098 79 L HN -0.899 7.205 8.230 0.050 0.157 0.456 80 G N -3.759 104.879 108.800 -0.270 0.000 2.157 80 G HA2 -0.384 3.456 3.960 -0.200 0.000 0.248 80 G HA3 -0.384 3.365 3.960 -0.352 0.000 0.248 80 G C -0.284 174.378 174.900 -0.396 0.000 0.979 80 G CA 0.391 45.299 45.100 -0.321 0.000 0.650 80 G HN -0.680 7.331 8.290 -0.144 0.193 0.529 81 Y N 0.275 120.489 120.300 -0.143 0.000 2.340 81 Y HA 0.117 4.581 4.550 -0.143 0.000 0.327 81 Y C -0.774 174.852 175.900 -0.456 0.000 1.321 81 Y CA -0.280 57.701 58.100 -0.199 0.000 1.433 81 Y CB 1.189 39.569 38.460 -0.133 0.000 1.373 81 Y HN -0.432 7.638 8.280 -0.248 0.062 0.538 82 T N -3.653 110.731 114.554 -0.283 0.000 3.734 82 T HA 0.368 3.600 4.350 -1.864 0.000 0.238 82 T C -2.393 172.147 174.700 -0.267 0.000 1.205 82 T CA -3.227 58.472 62.100 -0.668 0.000 1.606 82 T CB 0.391 69.112 68.868 -0.245 0.000 0.832 82 T HN 0.205 8.423 8.240 -0.036 0.000 0.655 83 P HA 0.057 4.521 4.420 0.074 0.000 0.277 83 P C -1.530 175.889 177.300 0.199 0.000 1.240 83 P CA -0.588 62.555 63.100 0.071 0.000 0.798 83 P CB 1.154 32.924 31.700 0.116 0.000 0.979 84 Y N -1.249 119.254 120.300 0.338 0.000 2.340 84 Y HA -0.095 4.755 4.550 0.499 0.000 0.327 84 Y C -0.241 175.816 175.900 0.262 0.000 1.321 84 Y CA 0.090 58.353 58.100 0.271 0.000 1.433 84 Y CB 2.191 40.589 38.460 -0.102 0.000 1.373 84 Y HN 0.041 8.522 8.280 0.334 0.000 0.538 85 Y N -7.312 113.095 120.300 0.178 0.000 2.519 85 Y HA 0.297 5.117 4.550 0.097 -0.211 0.336 85 Y C -2.885 173.051 175.900 0.060 0.000 1.089 85 Y CA -1.774 56.384 58.100 0.097 0.000 1.025 85 Y CB 2.473 40.977 38.460 0.074 0.000 1.318 85 Y HN 0.175 8.454 8.280 -0.000 0.000 0.452 86 L N 3.375 124.687 121.223 0.148 0.000 2.265 86 L HA 0.755 5.301 4.340 -0.066 -0.246 0.289 86 L C -1.064 175.915 176.870 0.182 0.000 1.033 86 L CA -1.541 53.352 54.840 0.089 0.000 0.814 86 L CB 2.177 44.349 42.059 0.188 0.000 1.203 86 L HN 0.340 8.603 8.230 0.252 0.118 0.423 87 E N 7.094 127.358 120.200 0.107 0.000 2.046 87 E HA 0.249 4.706 4.350 0.178 0.000 0.279 87 E C -1.341 175.333 176.600 0.125 0.000 0.989 87 E CA -1.034 55.449 56.400 0.138 0.000 0.798 87 E CB 0.918 30.689 29.700 0.118 0.000 1.086 87 E HN 0.054 8.415 8.360 0.001 0.000 0.399 88 G N 2.344 111.254 108.800 0.182 0.000 2.473 88 G HA2 -0.128 3.898 3.960 0.110 0.000 0.298 88 G HA3 -0.128 3.961 3.960 0.216 0.000 0.298 88 G C -2.834 172.185 174.900 0.198 0.000 1.575 88 G CA -0.326 44.885 45.100 0.185 0.000 0.846 88 G HN -0.422 7.989 8.290 0.202 0.000 0.585 89 N N 0.475 119.218 118.700 0.072 0.000 2.447 89 N HA -0.156 4.886 4.740 -0.003 -0.304 0.263 89 N C 1.417 176.685 175.510 -0.403 0.000 1.226 89 N CA -0.467 52.565 53.050 -0.031 0.000 0.906 89 N CB 0.252 38.774 38.487 0.058 0.000 1.060 89 N HN 0.070 8.487 8.380 0.062 0.000 0.468 90 V N 4.879 124.413 119.914 -0.634 0.000 2.490 90 V HA -0.363 2.089 4.120 -2.780 0.000 0.250 90 V C 0.953 176.355 176.094 -1.152 0.000 1.061 90 V CA 3.049 64.533 62.300 -1.360 0.000 1.064 90 V CB 0.241 31.607 31.823 -0.761 0.000 0.670 90 V HN -0.488 7.499 8.190 -0.338 0.000 0.461 91 Y N -4.609 115.446 120.300 -0.408 0.000 2.373 91 Y HA -0.126 4.398 4.550 -0.044 0.000 0.293 91 Y C 1.479 177.358 175.900 -0.035 0.000 1.129 91 Y CA 1.796 59.820 58.100 -0.127 0.000 1.226 91 Y CB -0.443 37.998 38.460 -0.031 0.000 1.000 91 Y HN 0.052 8.120 8.280 -0.302 0.030 0.549 92 D N -0.627 119.798 120.400 0.041 0.000 2.347 92 D HA -0.087 4.722 4.640 0.281 0.000 0.213 92 D C 1.222 177.738 176.300 0.360 0.000 0.985 92 D CA 2.711 56.829 54.000 0.197 0.000 0.879 92 D CB -0.503 40.363 40.800 0.111 0.000 0.919 92 D HN -0.498 7.638 8.370 -0.122 0.161 0.526 93 F N -1.542 118.515 119.950 0.178 0.000 2.126 93 F HA -0.399 4.357 4.527 0.383 0.000 0.299 93 F C 1.704 177.746 175.800 0.403 0.000 1.096 93 F CA 1.654 59.832 58.000 0.297 0.000 1.255 93 F CB -0.998 38.058 39.000 0.093 0.000 0.997 93 F HN -0.715 7.491 8.300 -0.068 0.054 0.479 94 E N -2.202 118.266 120.200 0.446 0.000 2.077 94 E HA -0.366 4.340 4.350 0.275 -0.191 0.193 94 E C 1.551 178.301 176.600 0.249 0.000 0.989 94 E CA 2.701 59.276 56.400 0.291 0.000 0.800 94 E CB -0.341 29.470 29.700 0.185 0.000 0.746 94 E HN 0.124 8.715 8.360 0.385 0.000 0.452 95 K N -3.617 116.962 120.400 0.298 0.000 2.296 95 K HA -0.192 4.208 4.320 0.132 0.000 0.200 95 K C 1.841 178.584 176.600 0.239 0.000 1.048 95 K CA 1.623 58.047 56.287 0.230 0.000 0.966 95 K CB -0.296 32.336 32.500 0.220 0.000 0.754 95 K HN -0.195 8.261 8.250 0.344 0.000 0.466 96 Y N -1.888 118.535 120.300 0.204 0.000 2.546 96 Y HA -0.124 4.495 4.550 0.115 0.000 0.287 96 Y C 0.603 176.452 175.900 -0.086 0.000 1.158 96 Y CA 0.292 58.503 58.100 0.186 0.000 1.307 96 Y CB 0.104 38.829 38.460 0.441 0.000 1.036 96 Y HN -0.375 8.235 8.280 0.736 0.111 0.532 97 G N -3.247 105.574 108.800 0.035 0.000 2.211 97 G HA2 -0.319 3.589 3.960 -0.087 0.000 0.201 97 G HA3 -0.319 3.425 3.960 -0.359 0.000 0.201 97 G C -0.640 174.113 174.900 -0.245 0.000 0.997 97 G CA -0.300 44.677 45.100 -0.205 0.000 0.652 97 G HN -0.802 7.457 8.290 0.227 0.167 0.500 98 F N 3.804 123.867 119.950 0.188 0.000 2.413 98 F HA 0.090 4.688 4.527 0.119 0.000 0.359 98 F C -0.401 175.470 175.800 0.118 0.000 1.122 98 F CA -1.381 56.716 58.000 0.161 0.000 1.160 98 F CB -0.074 39.082 39.000 0.261 0.000 1.146 98 F HN -0.290 8.095 8.300 0.242 0.060 0.514 99 R N 4.176 124.784 120.500 0.179 0.000 2.784 99 R HA 0.103 4.508 4.340 0.108 0.000 0.266 99 R C -1.413 174.942 176.300 0.091 0.000 1.044 99 R CA -0.079 56.086 56.100 0.107 0.000 1.151 99 R CB 0.375 30.704 30.300 0.048 0.000 1.037 99 R HN 0.277 8.632 8.270 0.142 0.000 0.478 100 M N -1.411 118.239 119.600 0.082 0.000 2.484 100 M HA 0.221 4.722 4.480 -0.065 -0.061 0.289 100 M C -0.604 175.739 176.300 0.071 0.000 1.206 100 M CA -0.487 54.850 55.300 0.062 0.000 0.892 100 M CB 4.792 37.530 32.600 0.230 0.000 1.712 100 M HN 0.178 8.514 8.290 0.077 0.000 0.462 101 V N 3.074 122.919 119.914 -0.113 0.000 2.318 101 V HA 0.205 4.347 4.120 0.036 0.000 0.271 101 V C -1.769 174.361 176.094 0.059 0.000 1.030 101 V CA -0.818 61.438 62.300 -0.072 0.000 0.844 101 V CB 0.459 32.137 31.823 -0.242 0.000 1.015 101 V HN 0.595 8.576 8.190 -0.348 0.000 0.460 102 Y N 7.052 127.316 120.300 -0.061 0.000 2.313 102 Y HA -0.065 4.599 4.550 -0.015 -0.123 0.332 102 Y C 0.181 176.077 175.900 -0.005 0.000 1.071 102 Y CA -1.474 56.615 58.100 -0.019 0.000 1.169 102 Y CB 0.735 39.193 38.460 -0.003 0.000 1.192 102 Y HN 0.120 8.614 8.280 0.356 0.000 0.487 103 D N 4.170 124.620 120.400 0.084 0.000 4.044 103 D HA -0.352 4.440 4.640 0.009 -0.147 0.242 103 D C -1.169 175.149 176.300 0.030 0.000 1.076 103 D CA 1.344 55.370 54.000 0.045 0.000 1.171 103 D CB -0.379 40.460 40.800 0.065 0.000 0.866 103 D HN -0.022 8.247 8.370 0.018 0.112 0.413 104 D N -0.408 119.981 120.400 -0.017 0.000 2.501 104 D HA 0.128 4.777 4.640 0.015 0.000 0.224 104 D C 0.433 176.715 176.300 -0.031 0.000 1.202 104 D CA -0.346 53.641 54.000 -0.021 0.000 0.829 104 D CB 0.615 41.392 40.800 -0.037 0.000 1.023 104 D HN -0.127 8.204 8.370 -0.064 0.000 0.499 105 T N -0.434 114.107 114.554 -0.021 0.000 2.803 105 T HA -0.286 4.189 4.350 0.009 -0.120 0.269 105 T C 0.058 174.766 174.700 0.014 0.000 1.052 105 T CA 2.705 64.806 62.100 0.002 0.000 1.136 105 T CB 0.116 68.987 68.868 0.005 0.000 0.864 105 T HN 0.109 8.268 8.240 -0.022 0.068 0.467 106 C N -2.268 117.041 119.300 0.015 0.000 3.246 106 C HA 0.149 4.622 4.460 0.021 0.000 0.356 106 C C -1.864 173.139 174.990 0.021 0.000 2.005 106 C CA 0.119 59.148 59.018 0.019 0.000 1.822 106 C CB 0.838 28.588 27.740 0.017 0.000 2.052 106 C HN 0.273 8.496 8.230 0.013 0.015 0.597 107 D N 0.403 120.816 120.400 0.021 0.000 2.720 107 D HA 0.104 4.760 4.640 0.027 0.000 0.239 107 D C -1.677 174.638 176.300 0.024 0.000 1.218 107 D CA -0.425 53.589 54.000 0.024 0.000 0.748 107 D CB 1.139 41.951 40.800 0.021 0.000 1.387 107 D HN -0.327 8.055 8.370 0.020 0.000 0.438 108 K N -4.086 116.331 120.400 0.027 0.000 2.745 108 K HA 0.059 4.398 4.320 0.031 0.000 0.223 108 K C -0.365 176.247 176.600 0.021 0.000 1.057 108 K CA 0.080 56.384 56.287 0.029 0.000 1.217 108 K CB -1.265 31.256 32.500 0.036 0.000 0.993 108 K HN 0.167 8.433 8.250 0.028 0.000 0.478 109 K N 0.481 120.892 120.400 0.018 0.000 2.281 109 K HA 0.157 4.485 4.320 0.013 0.000 0.242 109 K C -1.665 174.944 176.600 0.014 0.000 0.971 109 K CA -0.923 55.373 56.287 0.015 0.000 0.834 109 K CB 1.944 34.452 32.500 0.013 0.000 1.181 109 K HN -0.727 7.592 8.250 0.019 -0.057 0.435 110 N N 0.000 118.707 118.700 0.012 0.000 1.763 110 N HA 0.000 4.747 4.740 0.012 0.000 0.220 110 N CA 0.000 53.056 53.050 0.011 0.000 0.885 110 N CB 0.000 38.493 38.487 0.010 0.000 1.341 110 N HN 0.000 8.386 8.380 0.011 0.000 0.667