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 2jxc_1_A DATA FIRST_RESID 121 DATA SEQUENCE PWAVKPEDKA KYDAIFDSLS PVNGFLSGDK VKPVLLNSKL PVDILGRVWE DATA SEQUENCE LSDIDHDGML DRDEFAVAMF LVYCALEKEP VPMSLPPALV PPSKR 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 121 P HA 0.000 4.454 4.420 0.056 0.000 0.216 121 P C 0.000 177.347 177.300 0.078 0.000 1.155 121 P CA 0.000 63.133 63.100 0.055 0.000 0.800 121 P CB 0.000 31.712 31.700 0.019 0.000 0.726 122 W N 3.291 124.534 121.300 -0.096 0.000 2.347 122 W HA -0.135 4.693 4.660 -0.132 -0.246 0.333 122 W C 0.147 176.538 176.519 -0.215 0.000 1.383 122 W CA -1.011 56.252 57.345 -0.136 0.000 1.283 122 W CB 0.464 29.854 29.460 -0.117 0.000 1.253 122 W HN -0.182 8.152 8.180 0.257 0.000 0.563 123 A N 6.519 128.890 122.820 -0.749 0.000 1.948 123 A HA -0.270 3.674 4.320 -0.627 0.000 0.220 123 A C -0.065 176.720 177.584 -1.331 0.000 1.177 123 A CA 2.215 53.638 52.037 -1.023 0.000 0.636 123 A CB 0.213 18.429 19.000 -1.307 0.000 0.815 123 A HN 0.101 7.770 8.150 -0.649 0.092 0.449 124 V N -2.730 116.196 119.914 -1.648 0.000 2.242 124 V HA -0.185 3.459 4.120 -0.794 0.000 0.242 124 V C -1.052 174.680 176.094 -0.603 0.000 1.240 124 V CA -0.556 61.041 62.300 -1.171 0.000 1.211 124 V CB -2.773 28.194 31.823 -1.427 0.000 1.338 124 V HN -0.293 6.490 8.190 -2.322 0.013 0.499 125 K N 6.935 127.132 120.400 -0.339 0.000 2.511 125 K HA -0.085 4.191 4.320 -0.073 0.000 0.280 125 K C 0.009 176.554 176.600 -0.092 0.000 1.008 125 K CA -0.378 55.828 56.287 -0.136 0.000 1.050 125 K CB -0.885 31.558 32.500 -0.095 0.000 0.889 125 K HN -0.424 7.570 8.250 -0.360 0.040 0.484 126 P HA -0.392 4.063 4.420 0.057 0.000 0.221 126 P C 1.458 178.731 177.300 -0.046 0.000 1.153 126 P CA 2.795 65.901 63.100 0.011 0.000 0.858 126 P CB 0.136 31.847 31.700 0.018 0.000 0.783 127 E N -2.876 117.279 120.200 -0.075 0.000 2.106 127 E HA -0.262 4.041 4.350 -0.078 0.000 0.192 127 E C 2.083 178.572 176.600 -0.185 0.000 0.984 127 E CA 3.179 59.517 56.400 -0.102 0.000 0.806 127 E CB -0.232 29.412 29.700 -0.093 0.000 0.750 127 E HN 0.533 8.824 8.360 -0.066 0.029 0.458 128 D N -0.764 119.479 120.400 -0.261 0.000 2.240 128 D HA -0.065 4.226 4.640 -0.582 0.000 0.206 128 D C 2.047 177.937 176.300 -0.683 0.000 0.963 128 D CA 2.867 56.538 54.000 -0.547 0.000 0.863 128 D CB 0.322 40.850 40.800 -0.453 0.000 0.973 128 D HN 0.359 8.457 8.370 -0.200 0.153 0.501 129 K N 1.637 121.870 120.400 -0.279 0.000 2.009 129 K HA -0.350 4.011 4.320 0.069 0.000 0.210 129 K C 1.656 178.249 176.600 -0.011 0.000 1.049 129 K CA 2.907 59.170 56.287 -0.041 0.000 0.929 129 K CB -0.602 31.962 32.500 0.108 0.000 0.714 129 K HN 0.332 8.341 8.250 -0.211 0.113 0.440 130 A N -2.045 120.747 122.820 -0.047 0.000 1.930 130 A HA -0.209 4.122 4.320 0.017 0.000 0.217 130 A C 1.997 179.586 177.584 0.008 0.000 1.175 130 A CA 3.047 55.078 52.037 -0.009 0.000 0.627 130 A CB -0.802 18.186 19.000 -0.019 0.000 0.815 130 A HN -0.008 7.987 8.150 -0.071 0.112 0.443 131 K N -1.228 119.125 120.400 -0.077 0.000 2.097 131 K HA -0.322 4.016 4.320 0.030 0.000 0.206 131 K C 1.942 178.650 176.600 0.179 0.000 1.049 131 K CA 2.811 59.079 56.287 -0.031 0.000 0.933 131 K CB -0.073 32.313 32.500 -0.190 0.000 0.717 131 K HN -0.615 7.465 8.250 -0.165 0.071 0.442 132 Y N -2.572 117.822 120.300 0.157 0.000 2.314 132 Y HA -0.174 4.559 4.550 0.305 0.000 0.293 132 Y C 2.206 178.320 175.900 0.357 0.000 1.129 132 Y CA 0.083 58.343 58.100 0.267 0.000 1.201 132 Y CB -0.985 37.592 38.460 0.195 0.000 0.999 132 Y HN 0.171 8.158 8.280 -0.132 0.213 0.541 133 D N -0.075 120.529 120.400 0.339 0.000 2.218 133 D HA -0.304 4.453 4.640 0.195 0.000 0.204 133 D C 1.781 178.239 176.300 0.264 0.000 0.976 133 D CA 3.292 57.423 54.000 0.219 0.000 0.853 133 D CB -0.115 40.721 40.800 0.060 0.000 0.939 133 D HN 0.446 8.771 8.370 0.241 0.190 0.481 134 A N -0.400 122.563 122.820 0.239 0.000 1.872 134 A HA -0.141 4.271 4.320 0.154 0.000 0.214 134 A C 2.135 179.854 177.584 0.226 0.000 1.187 134 A CA 3.150 55.303 52.037 0.193 0.000 0.614 134 A CB -0.602 18.487 19.000 0.148 0.000 0.826 134 A HN -0.427 7.709 8.150 0.234 0.155 0.442 135 I N -4.899 115.854 120.570 0.304 0.000 2.315 135 I HA -0.457 3.829 4.170 0.194 0.000 0.248 135 I C 1.460 177.717 176.117 0.232 0.000 1.117 135 I CA 2.886 64.353 61.300 0.277 0.000 1.404 135 I CB -0.416 37.797 38.000 0.356 0.000 1.071 135 I HN -0.664 7.766 8.210 0.366 0.000 0.419 136 F N 0.981 121.024 119.950 0.156 0.000 2.043 136 F HA -0.549 3.852 4.527 -0.209 0.000 0.297 136 F C 2.142 177.932 175.800 -0.017 0.000 1.121 136 F CA 4.352 62.346 58.000 -0.008 0.000 1.199 136 F CB 0.236 39.280 39.000 0.074 0.000 0.968 136 F HN 0.204 8.736 8.300 0.577 0.114 0.478 137 D N -2.220 118.362 120.400 0.304 0.000 2.178 137 D HA -0.329 4.426 4.640 0.192 0.000 0.201 137 D C 2.200 178.547 176.300 0.078 0.000 0.980 137 D CA 3.040 57.146 54.000 0.177 0.000 0.842 137 D CB -0.186 40.706 40.800 0.155 0.000 0.948 137 D HN 0.274 8.751 8.370 0.371 0.116 0.472 138 S N -1.271 114.474 115.700 0.074 0.000 2.507 138 S HA -0.172 4.325 4.470 0.044 0.000 0.235 138 S C 1.151 175.749 174.600 -0.002 0.000 0.988 138 S CA 2.084 60.310 58.200 0.043 0.000 0.944 138 S CB -0.034 63.203 63.200 0.063 0.000 0.762 138 S HN -0.569 7.671 8.310 0.114 0.138 0.526 139 L N -2.262 118.929 121.223 -0.053 0.000 2.607 139 L HA 0.025 4.324 4.340 -0.068 0.000 0.228 139 L C -0.721 176.095 176.870 -0.091 0.000 1.123 139 L CA -0.393 54.386 54.840 -0.102 0.000 0.890 139 L CB 0.095 42.026 42.059 -0.214 0.000 1.103 139 L HN -0.654 7.361 8.230 -0.060 0.179 0.468 140 S N -2.474 113.195 115.700 -0.051 0.000 3.625 140 S HA -0.248 4.225 4.470 0.004 0.000 0.426 140 S C -2.154 172.419 174.600 -0.045 0.000 0.884 140 S CA 0.412 58.597 58.200 -0.025 0.000 1.322 140 S CB -0.955 62.235 63.200 -0.016 0.000 0.905 140 S HN -0.335 7.768 8.310 -0.028 0.190 0.586 141 P HA -0.070 4.246 4.420 -0.174 0.000 0.274 141 P C -1.085 176.241 177.300 0.042 0.000 1.260 141 P CA -0.707 62.351 63.100 -0.069 0.000 0.793 141 P CB 0.853 32.545 31.700 -0.013 0.000 1.048 142 V N 2.013 121.983 119.914 0.092 0.000 2.277 142 V HA 0.090 4.272 4.120 0.103 0.000 0.269 142 V C -0.626 175.636 176.094 0.281 0.000 1.036 142 V CA -1.302 61.085 62.300 0.144 0.000 0.821 142 V CB -1.337 30.553 31.823 0.112 0.000 1.052 142 V HN 0.735 8.868 8.190 0.074 0.102 0.462 143 N N 7.661 126.496 118.700 0.225 0.000 2.741 143 N HA -0.298 4.543 4.740 0.169 0.000 0.250 143 N C -0.107 175.545 175.510 0.237 0.000 1.115 143 N CA 1.166 54.372 53.050 0.261 0.000 0.724 143 N CB -1.149 37.534 38.487 0.327 0.000 1.090 143 N HN 0.920 9.394 8.380 0.155 0.000 0.558 144 G N -8.028 100.882 108.800 0.183 0.000 2.141 144 G HA2 -0.377 3.693 3.960 0.184 0.000 0.242 144 G HA3 -0.377 3.449 3.960 -0.222 0.000 0.242 144 G C -2.119 172.753 174.900 -0.047 0.000 0.982 144 G CA 0.287 45.398 45.100 0.018 0.000 0.662 144 G HN 0.102 8.504 8.290 0.231 0.026 0.527 145 F N -1.504 118.645 119.950 0.331 0.000 2.532 145 F HA 0.530 5.503 4.527 0.478 -0.159 0.321 145 F C -1.681 174.143 175.800 0.040 0.000 1.089 145 F CA -1.378 56.791 58.000 0.282 0.000 0.926 145 F CB 3.122 42.198 39.000 0.126 0.000 1.168 145 F HN -0.357 8.019 8.300 0.465 0.203 0.459 146 L N -0.886 120.359 121.223 0.036 0.000 2.341 146 L HA 0.407 4.642 4.340 -0.175 0.000 0.267 146 L C -1.693 175.187 176.870 0.018 0.000 1.009 146 L CA -1.160 53.544 54.840 -0.226 0.000 0.819 146 L CB 3.468 45.075 42.059 -0.753 0.000 1.323 146 L HN 0.851 9.083 8.230 0.192 0.114 0.425 147 S N -0.663 115.070 115.700 0.054 0.000 2.726 147 S HA 0.455 5.186 4.470 0.435 0.000 0.308 147 S C 1.362 176.078 174.600 0.194 0.000 1.115 147 S CA -1.934 56.403 58.200 0.228 0.000 0.965 147 S CB 2.780 66.063 63.200 0.138 0.000 1.145 147 S HN -0.029 8.265 8.310 -0.027 0.000 0.532 148 G N -0.127 108.754 108.800 0.134 0.000 2.450 148 G HA2 -0.445 3.340 3.960 -0.291 0.000 0.220 148 G HA3 -0.445 3.134 3.960 -0.635 0.000 0.220 148 G C 0.564 175.368 174.900 -0.160 0.000 1.130 148 G CA 2.318 47.249 45.100 -0.283 0.000 0.760 148 G HN 0.879 9.285 8.290 0.193 0.000 0.557 149 D N -0.487 119.855 120.400 -0.097 0.000 2.178 149 D HA -0.283 4.298 4.640 -0.097 0.000 0.201 149 D C 0.965 177.228 176.300 -0.063 0.000 0.980 149 D CA 2.504 56.456 54.000 -0.080 0.000 0.842 149 D CB -0.923 39.842 40.800 -0.057 0.000 0.948 149 D HN 0.229 8.539 8.370 -0.068 0.020 0.472 150 K N -1.300 119.066 120.400 -0.057 0.000 2.214 150 K HA 0.040 4.321 4.320 -0.066 0.000 0.201 150 K C 2.424 178.986 176.600 -0.063 0.000 1.049 150 K CA 1.620 57.862 56.287 -0.075 0.000 0.978 150 K CB 0.652 33.081 32.500 -0.119 0.000 0.842 150 K HN -0.481 7.619 8.250 -0.044 0.124 0.474 151 V N 1.080 120.983 119.914 -0.019 0.000 2.358 151 V HA -0.482 3.625 4.120 -0.021 0.000 0.246 151 V C 1.187 177.362 176.094 0.134 0.000 1.047 151 V CA 4.308 66.661 62.300 0.088 0.000 1.035 151 V CB -0.105 31.926 31.823 0.346 0.000 0.658 151 V HN 0.478 8.552 8.190 0.004 0.117 0.452 152 K N -0.025 120.398 120.400 0.038 0.000 2.020 152 K HA -0.209 4.127 4.320 0.027 0.000 0.212 152 K C -1.083 175.520 176.600 0.005 0.000 1.050 152 K CA 5.368 61.648 56.287 -0.012 0.000 0.929 152 K CB -2.120 30.310 32.500 -0.117 0.000 0.714 152 K HN 0.126 8.234 8.250 -0.019 0.130 0.443 153 P HA -0.123 4.289 4.420 -0.013 0.000 0.223 153 P C 0.118 177.426 177.300 0.014 0.000 1.151 153 P CA 2.238 65.334 63.100 -0.007 0.000 0.787 153 P CB -0.461 31.228 31.700 -0.019 0.000 0.788 154 V N -4.223 115.718 119.914 0.045 0.000 3.129 154 V HA -0.211 4.137 4.120 0.054 -0.196 0.259 154 V C 1.084 177.230 176.094 0.086 0.000 1.116 154 V CA 1.513 63.864 62.300 0.085 0.000 1.127 154 V CB -0.247 31.668 31.823 0.154 0.000 0.742 154 V HN -0.767 7.318 8.190 0.044 0.132 0.474 155 L N -1.698 119.578 121.223 0.088 0.000 2.095 155 L HA -0.173 4.182 4.340 0.026 0.000 0.204 155 L C 1.341 178.209 176.870 -0.004 0.000 1.080 155 L CA 2.101 56.969 54.840 0.048 0.000 0.759 155 L CB -0.058 42.050 42.059 0.082 0.000 0.914 155 L HN 0.031 8.081 8.230 0.100 0.240 0.439 156 L N -3.236 117.986 121.223 -0.003 0.000 2.622 156 L HA -0.162 4.164 4.340 -0.024 0.000 0.233 156 L C 1.038 177.893 176.870 -0.025 0.000 1.156 156 L CA 1.249 56.078 54.840 -0.018 0.000 0.866 156 L CB -1.060 40.988 42.059 -0.018 0.000 0.980 156 L HN 0.488 8.538 8.230 0.008 0.185 0.448 157 N N -2.928 115.757 118.700 -0.026 0.000 2.430 157 N HA -0.171 4.555 4.740 -0.024 0.000 0.186 157 N C 0.181 175.650 175.510 -0.068 0.000 1.032 157 N CA 1.778 54.804 53.050 -0.040 0.000 0.893 157 N CB 0.201 38.663 38.487 -0.042 0.000 0.957 157 N HN 0.199 8.429 8.380 -0.014 0.142 0.442 158 S N -0.884 114.769 115.700 -0.078 0.000 2.767 158 S HA 0.247 4.658 4.470 -0.099 0.000 0.300 158 S C -0.655 173.912 174.600 -0.055 0.000 1.123 158 S CA -0.791 57.356 58.200 -0.089 0.000 0.992 158 S CB 2.571 65.701 63.200 -0.117 0.000 1.138 158 S HN -0.537 7.665 8.310 -0.066 0.069 0.550 159 K N -0.656 119.714 120.400 -0.049 0.000 2.476 159 K HA 0.029 4.331 4.320 -0.029 0.000 0.196 159 K C -0.530 176.052 176.600 -0.030 0.000 1.025 159 K CA -0.821 55.446 56.287 -0.034 0.000 1.138 159 K CB -0.284 32.200 32.500 -0.027 0.000 0.860 159 K HN 0.184 8.400 8.250 -0.058 0.000 0.515 160 L N 1.657 122.858 121.223 -0.037 0.000 2.417 160 L HA 0.222 4.547 4.340 -0.025 0.000 0.268 160 L C -1.441 175.417 176.870 -0.021 0.000 1.158 160 L CA -2.409 52.414 54.840 -0.029 0.000 0.819 160 L CB -0.935 41.103 42.059 -0.035 0.000 1.112 160 L HN -0.730 7.357 8.230 -0.047 0.116 0.458 161 P HA 0.257 4.668 4.420 -0.015 0.000 0.282 161 P C -0.184 177.110 177.300 -0.009 0.000 1.259 161 P CA -1.174 61.919 63.100 -0.012 0.000 0.826 161 P CB 1.138 32.832 31.700 -0.009 0.000 1.064 162 V N -2.887 117.019 119.914 -0.013 0.000 2.867 162 V HA -0.366 3.745 4.120 -0.015 0.000 0.260 162 V C 1.247 177.338 176.094 -0.004 0.000 1.099 162 V CA 3.089 65.380 62.300 -0.016 0.000 1.122 162 V CB -0.491 31.313 31.823 -0.032 0.000 0.708 162 V HN 0.311 8.491 8.190 -0.016 0.000 0.490 163 D N 0.471 120.872 120.400 0.001 0.000 2.097 163 D HA -0.205 4.442 4.640 0.012 0.000 0.197 163 D C 1.907 178.223 176.300 0.025 0.000 0.984 163 D CA 3.431 57.438 54.000 0.012 0.000 0.826 163 D CB -0.043 40.762 40.800 0.009 0.000 0.973 163 D HN 0.270 8.603 8.370 -0.003 0.036 0.460 164 I N -2.586 117.997 120.570 0.021 0.000 2.406 164 I HA -0.162 4.029 4.170 0.036 0.000 0.249 164 I C 1.374 177.518 176.117 0.044 0.000 1.122 164 I CA 2.886 64.204 61.300 0.029 0.000 1.431 164 I CB -0.204 37.804 38.000 0.014 0.000 1.087 164 I HN -0.739 7.478 8.210 0.011 0.000 0.424 165 L N 0.221 121.466 121.223 0.036 0.000 2.083 165 L HA -0.390 3.987 4.340 0.060 0.000 0.209 165 L C 2.569 179.505 176.870 0.111 0.000 1.083 165 L CA 3.252 58.127 54.840 0.058 0.000 0.752 165 L CB -0.687 41.389 42.059 0.029 0.000 0.899 165 L HN 0.165 8.407 8.230 0.020 0.000 0.433 166 G N -2.240 106.605 108.800 0.075 0.000 2.403 166 G HA2 -0.277 3.741 3.960 0.097 0.000 0.216 166 G HA3 -0.277 3.756 3.960 0.040 -0.049 0.216 166 G C 0.844 175.850 174.900 0.177 0.000 1.154 166 G CA 1.726 46.885 45.100 0.097 0.000 0.784 166 G HN 0.395 8.582 8.290 0.041 0.127 0.538 167 R N 2.340 122.915 120.500 0.125 0.000 2.081 167 R HA -0.224 4.200 4.340 0.140 0.000 0.235 167 R C 2.301 178.687 176.300 0.143 0.000 1.131 167 R CA 2.080 58.256 56.100 0.126 0.000 0.960 167 R CB -0.436 29.914 30.300 0.083 0.000 0.856 167 R HN -0.498 7.745 8.270 0.089 0.081 0.436 168 V N 0.541 120.534 119.914 0.132 0.000 2.287 168 V HA -0.536 3.636 4.120 0.087 0.000 0.248 168 V C 1.251 177.437 176.094 0.154 0.000 1.053 168 V CA 4.837 67.206 62.300 0.116 0.000 1.027 168 V CB -0.149 31.724 31.823 0.084 0.000 0.646 168 V HN 0.394 8.541 8.190 0.114 0.112 0.447 169 W N 1.025 122.342 121.300 0.027 0.000 2.317 169 W HA -0.357 4.328 4.660 0.041 0.000 0.318 169 W C 1.884 178.404 176.519 0.002 0.000 1.227 169 W CA 3.560 60.921 57.345 0.027 0.000 1.269 169 W CB -0.284 29.194 29.460 0.030 0.000 1.155 169 W HN 0.201 8.593 8.180 0.353 0.000 0.484 170 E N -1.864 118.523 120.200 0.313 0.000 2.204 170 E HA -0.352 4.132 4.350 0.224 0.000 0.195 170 E C 2.554 179.224 176.600 0.116 0.000 0.990 170 E CA 3.077 59.624 56.400 0.246 0.000 0.821 170 E CB -0.531 29.366 29.700 0.328 0.000 0.750 170 E HN -0.152 8.366 8.360 0.388 0.074 0.477 171 L N -2.736 118.539 121.223 0.087 0.000 2.127 171 L HA -0.193 4.218 4.340 0.118 0.000 0.203 171 L C 1.802 178.666 176.870 -0.010 0.000 1.080 171 L CA 3.260 58.142 54.840 0.069 0.000 0.768 171 L CB 0.218 42.323 42.059 0.076 0.000 0.924 171 L HN -0.214 7.975 8.230 0.110 0.106 0.444 172 S N -2.085 113.573 115.700 -0.070 0.000 2.428 172 S HA -0.206 4.254 4.470 -0.015 0.000 0.230 172 S C 0.577 175.067 174.600 -0.184 0.000 1.014 172 S CA 1.797 59.943 58.200 -0.090 0.000 0.957 172 S CB 0.118 63.266 63.200 -0.086 0.000 0.784 172 S HN 0.088 8.174 8.310 -0.053 0.193 0.499 173 D N 2.710 122.867 120.400 -0.405 0.000 2.517 173 D HA 0.136 4.594 4.640 -0.304 0.000 0.220 173 D C 0.531 176.628 176.300 -0.338 0.000 1.158 173 D CA -1.302 52.417 54.000 -0.469 0.000 0.992 173 D CB -0.621 39.688 40.800 -0.818 0.000 1.058 173 D HN -0.373 7.702 8.370 -0.492 0.000 0.516 174 I N 6.830 127.338 120.570 -0.103 0.000 2.163 174 I HA -0.369 3.839 4.170 0.065 0.000 0.243 174 I C 0.989 177.156 176.117 0.084 0.000 1.085 174 I CA 2.659 63.972 61.300 0.022 0.000 1.347 174 I CB 0.229 38.251 38.000 0.036 0.000 1.044 174 I HN -0.258 7.928 8.210 -0.075 -0.021 0.408 175 D N -3.277 117.150 120.400 0.046 0.000 2.347 175 D HA -0.184 4.512 4.640 0.092 0.000 0.215 175 D C 0.191 176.576 176.300 0.142 0.000 0.976 175 D CA 0.591 54.641 54.000 0.084 0.000 0.884 175 D CB 0.138 40.979 40.800 0.068 0.000 0.915 175 D HN 0.015 8.847 8.370 0.009 -0.457 0.526 176 H N -2.683 116.390 119.070 0.006 0.000 2.713 176 H HA -0.293 4.529 4.556 0.007 -0.262 0.311 176 H C -0.198 175.150 175.328 0.033 0.000 1.175 176 H CA 1.418 57.478 56.048 0.021 0.000 1.143 176 H CB -2.218 27.566 29.762 0.037 0.000 1.434 176 H HN -0.031 8.112 8.280 -0.071 0.094 0.418 177 D N -2.041 118.395 120.400 0.061 0.000 2.349 177 D HA -0.051 4.616 4.640 0.046 0.000 0.224 177 D C 1.479 177.807 176.300 0.047 0.000 1.029 177 D CA 0.141 54.159 54.000 0.031 0.000 0.879 177 D CB 0.455 41.229 40.800 -0.043 0.000 0.906 177 D HN -0.240 8.572 8.370 0.017 -0.431 0.528 178 G N -0.086 108.772 108.800 0.096 0.000 2.176 178 G HA2 -0.441 3.719 3.960 0.334 0.000 0.253 178 G HA3 -0.441 3.622 3.960 0.172 0.000 0.253 178 G C -1.939 173.107 174.900 0.243 0.000 0.979 178 G CA 0.191 45.417 45.100 0.209 0.000 0.641 178 G HN -0.070 8.415 8.290 0.059 -0.160 0.530 179 M N -1.874 117.783 119.600 0.096 0.000 2.591 179 M HA 0.242 4.935 4.480 0.216 -0.084 0.306 179 M C -1.754 174.577 176.300 0.051 0.000 1.190 179 M CA -0.891 54.483 55.300 0.124 0.000 0.889 179 M CB 4.162 36.830 32.600 0.114 0.000 1.728 179 M HN -0.624 7.862 8.290 0.032 -0.177 0.458 180 L N 2.435 123.692 121.223 0.056 0.000 2.259 180 L HA 0.290 4.602 4.340 -0.046 0.000 0.288 180 L C -1.164 175.911 176.870 0.341 0.000 1.051 180 L CA -1.267 53.614 54.840 0.067 0.000 0.824 180 L CB -0.277 41.804 42.059 0.037 0.000 1.206 180 L HN 1.149 9.328 8.230 0.117 0.121 0.429 181 D N 4.629 125.203 120.400 0.290 0.000 2.361 181 D HA 0.056 4.741 4.640 -0.149 -0.134 0.239 181 D C 1.059 177.366 176.300 0.011 0.000 1.200 181 D CA 0.531 54.553 54.000 0.037 0.000 0.915 181 D CB 2.428 43.189 40.800 -0.064 0.000 1.170 181 D HN -0.181 8.584 8.370 0.218 -0.264 0.444 182 R N 1.884 122.137 120.500 -0.412 0.000 2.119 182 R HA -0.450 3.085 4.340 -1.342 0.000 0.246 182 R C 2.298 178.538 176.300 -0.100 0.000 1.146 182 R CA 3.667 59.376 56.100 -0.650 0.000 0.962 182 R CB -0.037 29.861 30.300 -0.670 0.000 0.863 182 R HN 0.063 7.990 8.270 -0.572 0.000 0.442 183 D N -2.220 118.158 120.400 -0.038 0.000 2.123 183 D HA -0.141 4.749 4.640 0.416 0.000 0.200 183 D C 2.099 178.585 176.300 0.311 0.000 0.976 183 D CA 3.960 58.054 54.000 0.157 0.000 0.831 183 D CB -0.096 40.596 40.800 -0.180 0.000 0.974 183 D HN 0.129 8.792 8.370 -0.154 -0.386 0.469 184 E N 0.624 120.930 120.200 0.176 0.000 2.106 184 E HA -0.257 4.226 4.350 0.149 -0.043 0.192 184 E C 2.486 179.197 176.600 0.184 0.000 0.984 184 E CA 2.590 59.080 56.400 0.149 0.000 0.806 184 E CB 0.013 29.749 29.700 0.060 0.000 0.750 184 E HN -0.473 7.858 8.360 0.100 0.089 0.458 185 F N 0.521 120.547 119.950 0.127 0.000 2.206 185 F HA -0.200 4.361 4.527 0.056 0.000 0.298 185 F C 0.310 176.180 175.800 0.118 0.000 1.090 185 F CA 2.118 60.208 58.000 0.150 0.000 1.323 185 F CB 0.245 39.482 39.000 0.396 0.000 1.028 185 F HN 0.553 8.986 8.300 0.421 0.120 0.492 186 A N 0.401 123.325 122.820 0.173 0.000 1.940 186 A HA -0.378 4.053 4.320 0.185 0.000 0.219 186 A C 2.050 179.627 177.584 -0.010 0.000 1.176 186 A CA 3.175 55.313 52.037 0.167 0.000 0.631 186 A CB -1.007 18.209 19.000 0.361 0.000 0.814 186 A HN -0.394 7.891 8.150 0.349 0.074 0.446 187 V N -1.153 118.776 119.914 0.026 0.000 2.261 187 V HA -0.608 3.438 4.120 -0.124 0.000 0.246 187 V C 1.679 177.745 176.094 -0.046 0.000 1.047 187 V CA 4.117 66.408 62.300 -0.015 0.000 1.015 187 V CB -0.262 31.617 31.823 0.094 0.000 0.642 187 V HN -0.171 8.040 8.190 0.176 0.085 0.446 188 A N -0.177 122.561 122.820 -0.137 0.000 1.851 188 A HA -0.377 3.904 4.320 -0.066 0.000 0.216 188 A C 2.298 179.700 177.584 -0.303 0.000 1.195 188 A CA 3.156 55.087 52.037 -0.176 0.000 0.622 188 A CB -0.610 18.304 19.000 -0.143 0.000 0.831 188 A HN -0.420 7.580 8.150 -0.111 0.083 0.444 189 M N -2.706 116.482 119.600 -0.687 0.000 2.296 189 M HA -0.269 3.870 4.480 -0.569 0.000 0.265 189 M C 2.047 178.115 176.300 -0.386 0.000 1.064 189 M CA 1.802 56.621 55.300 -0.802 0.000 1.109 189 M CB -0.982 30.659 32.600 -1.599 0.000 1.396 189 M HN 0.293 8.017 8.290 -0.943 0.000 0.430 190 F N 1.705 121.481 119.950 -0.290 0.000 2.171 190 F HA -0.234 4.438 4.527 0.241 0.000 0.300 190 F C 1.888 177.684 175.800 -0.006 0.000 1.090 190 F CA 3.794 61.810 58.000 0.026 0.000 1.293 190 F CB 0.190 39.174 39.000 -0.027 0.000 1.013 190 F HN -0.378 7.831 8.300 -0.123 0.017 0.486 191 L N -2.687 118.578 121.223 0.070 0.000 2.240 191 L HA -0.278 4.072 4.340 0.016 0.000 0.211 191 L C 1.845 178.676 176.870 -0.064 0.000 1.106 191 L CA 2.679 57.527 54.840 0.014 0.000 0.793 191 L CB -0.366 41.723 42.059 0.050 0.000 0.927 191 L HN -0.397 7.756 8.230 0.071 0.119 0.446 192 V N 0.104 119.952 119.914 -0.110 0.000 2.323 192 V HA -0.437 3.618 4.120 -0.108 0.000 0.244 192 V C 2.161 178.156 176.094 -0.164 0.000 1.041 192 V CA 3.689 65.898 62.300 -0.152 0.000 1.025 192 V CB -0.824 30.860 31.823 -0.231 0.000 0.656 192 V HN -0.266 7.695 8.190 -0.133 0.149 0.451 193 Y N -0.882 119.318 120.300 -0.168 0.000 2.274 193 Y HA -0.333 4.152 4.550 -0.110 0.000 0.290 193 Y C 2.399 178.179 175.900 -0.201 0.000 1.145 193 Y CA 4.374 62.375 58.100 -0.164 0.000 1.203 193 Y CB -0.754 37.604 38.460 -0.170 0.000 0.984 193 Y HN -0.183 8.066 8.280 -0.052 0.000 0.533 194 C N -0.371 118.859 119.300 -0.116 0.000 2.401 194 C HA -0.568 3.784 4.460 -0.180 0.000 0.276 194 C C 1.560 176.511 174.990 -0.065 0.000 1.233 194 C CA 3.379 62.312 59.018 -0.143 0.000 1.753 194 C CB -1.434 26.217 27.740 -0.150 0.000 2.029 194 C HN -0.271 7.764 8.230 -0.159 0.100 0.478 195 A N -0.713 122.075 122.820 -0.053 0.000 1.898 195 A HA -0.122 4.327 4.320 -0.028 -0.145 0.216 195 A C 2.848 180.413 177.584 -0.032 0.000 1.181 195 A CA 2.790 54.804 52.037 -0.037 0.000 0.620 195 A CB -0.361 18.616 19.000 -0.037 0.000 0.819 195 A HN -0.566 7.546 8.150 -0.064 0.000 0.442 196 L N -2.195 119.006 121.223 -0.037 0.000 2.141 196 L HA -0.292 4.032 4.340 -0.026 0.000 0.209 196 L C 1.957 178.832 176.870 0.008 0.000 1.094 196 L CA 2.590 57.417 54.840 -0.021 0.000 0.763 196 L CB 0.121 42.157 42.059 -0.039 0.000 0.908 196 L HN -0.445 7.684 8.230 -0.054 0.068 0.437 197 E N -1.078 119.130 120.200 0.013 0.000 2.416 197 E HA -0.048 4.312 4.350 0.016 0.000 0.189 197 E C -0.843 175.748 176.600 -0.014 0.000 1.091 197 E CA -0.618 55.784 56.400 0.003 0.000 0.889 197 E CB -0.669 29.019 29.700 -0.020 0.000 1.015 197 E HN -0.099 8.142 8.360 0.009 0.125 0.479 198 K N -5.362 115.031 120.400 -0.012 0.000 3.192 198 K HA -0.437 3.877 4.320 -0.011 0.000 0.278 198 K C -1.206 175.386 176.600 -0.014 0.000 1.164 198 K CA 0.972 57.252 56.287 -0.011 0.000 0.816 198 K CB -2.611 29.884 32.500 -0.008 0.000 1.256 198 K HN -0.430 7.595 8.250 -0.012 0.218 0.497 199 E N -0.459 119.729 120.200 -0.020 0.000 2.165 199 E HA 0.396 4.739 4.350 -0.011 0.000 0.266 199 E C -1.973 174.621 176.600 -0.011 0.000 0.889 199 E CA -3.340 53.050 56.400 -0.017 0.000 0.756 199 E CB 1.456 31.138 29.700 -0.030 0.000 1.131 199 E HN -0.412 7.915 8.360 -0.025 0.017 0.411 200 P HA -0.034 4.388 4.420 0.003 0.000 0.265 200 P C -0.937 176.369 177.300 0.010 0.000 1.193 200 P CA 0.214 63.316 63.100 0.004 0.000 0.765 200 P CB 0.222 31.927 31.700 0.008 0.000 0.823 201 V N 0.301 120.222 119.914 0.013 0.000 2.539 201 V HA 0.338 4.474 4.120 0.027 0.000 0.292 201 V C -1.440 174.672 176.094 0.030 0.000 1.045 201 V CA -3.554 58.760 62.300 0.023 0.000 0.945 201 V CB 0.374 32.209 31.823 0.020 0.000 0.993 201 V HN -0.138 8.059 8.190 0.010 0.000 0.464 202 P HA 0.265 4.706 4.420 0.035 0.000 0.282 202 P C -0.809 176.518 177.300 0.045 0.000 1.259 202 P CA -0.495 62.630 63.100 0.041 0.000 0.826 202 P CB 1.617 33.344 31.700 0.046 0.000 1.064 203 M N -1.954 117.672 119.600 0.043 0.000 2.382 203 M HA 0.105 4.617 4.480 0.055 0.000 0.247 203 M C -0.147 176.184 176.300 0.052 0.000 1.104 203 M CA 0.243 55.572 55.300 0.048 0.000 1.030 203 M CB 0.856 33.482 32.600 0.042 0.000 1.424 203 M HN 0.047 8.360 8.290 0.038 0.000 0.486 204 S N -0.852 114.877 115.700 0.048 0.000 2.638 204 S HA 0.165 4.666 4.470 0.051 0.000 0.298 204 S C -0.970 173.662 174.600 0.053 0.000 1.111 204 S CA -0.821 57.408 58.200 0.048 0.000 1.027 204 S CB 2.017 65.240 63.200 0.039 0.000 1.064 204 S HN -0.593 7.697 8.310 0.044 0.046 0.525 205 L N 2.670 123.926 121.223 0.055 0.000 2.385 205 L HA 0.348 4.727 4.340 0.064 0.000 0.281 205 L C -2.379 174.523 176.870 0.053 0.000 1.106 205 L CA -1.881 52.995 54.840 0.060 0.000 0.856 205 L CB -0.405 41.693 42.059 0.064 0.000 1.186 205 L HN 0.252 8.514 8.230 0.053 0.000 0.453 206 P HA 0.455 4.901 4.420 0.042 0.000 0.286 206 P C -1.710 175.622 177.300 0.053 0.000 1.321 206 P CA -2.021 61.108 63.100 0.047 0.000 0.790 206 P CB 0.121 31.848 31.700 0.046 0.000 0.897 207 P HA -0.129 4.332 4.420 0.070 0.000 0.228 207 P C 0.031 177.377 177.300 0.077 0.000 1.151 207 P CA 1.464 64.601 63.100 0.060 0.000 0.770 207 P CB -0.237 31.489 31.700 0.043 0.000 0.786 208 A N -5.257 117.596 122.820 0.056 0.000 2.121 208 A HA -0.128 4.232 4.320 0.067 0.000 0.218 208 A C 0.410 178.032 177.584 0.063 0.000 1.154 208 A CA 2.035 54.101 52.037 0.048 0.000 0.679 208 A CB -0.283 18.719 19.000 0.003 0.000 0.795 208 A HN 0.082 8.216 8.150 0.041 0.041 0.458 209 L N -10.124 111.140 121.223 0.068 0.000 3.016 209 L HA 0.410 4.752 4.340 -0.105 -0.066 0.267 209 L C -0.591 176.490 176.870 0.351 0.000 1.182 209 L CA -1.057 53.805 54.840 0.037 0.000 0.997 209 L CB 0.621 42.565 42.059 -0.192 0.000 1.354 209 L HN 0.018 8.110 8.230 0.066 0.177 0.569 210 V N 3.773 123.851 119.914 0.273 0.000 2.415 210 V HA 0.193 4.435 4.120 0.203 0.000 0.267 210 V C -2.187 173.969 176.094 0.104 0.000 1.042 210 V CA -3.006 59.409 62.300 0.192 0.000 1.000 210 V CB 1.638 33.515 31.823 0.090 0.000 1.015 210 V HN -0.782 7.390 8.190 0.198 0.136 0.478 211 P HA 0.112 3.521 4.420 -1.686 0.000 0.255 211 P C -1.634 175.383 177.300 -0.471 0.000 1.173 211 P CA -0.427 62.301 63.100 -0.620 0.000 0.780 211 P CB -0.539 30.928 31.700 -0.388 0.000 0.758 212 P HA -0.265 4.037 4.420 -0.196 0.000 0.218 212 P C 1.457 178.598 177.300 -0.264 0.000 1.146 212 P CA 2.450 65.364 63.100 -0.311 0.000 0.820 212 P CB 0.019 31.539 31.700 -0.299 0.000 0.778 213 S N -3.869 111.625 115.700 -0.343 0.000 2.402 213 S HA -0.181 4.174 4.470 -0.190 0.000 0.229 213 S C 0.496 175.004 174.600 -0.153 0.000 1.021 213 S CA 2.005 60.063 58.200 -0.236 0.000 0.974 213 S CB -0.421 62.615 63.200 -0.274 0.000 0.800 213 S HN 0.208 8.168 8.310 -0.516 0.041 0.484 214 K N -1.006 119.301 120.400 -0.154 0.000 2.437 214 K HA 0.241 4.531 4.320 -0.051 0.000 0.205 214 K C -0.706 175.861 176.600 -0.055 0.000 1.026 214 K CA -0.977 55.264 56.287 -0.077 0.000 1.153 214 K CB 0.342 32.809 32.500 -0.054 0.000 0.863 214 K HN -0.218 7.732 8.250 -0.220 0.168 0.502 215 R N 0.000 120.455 120.500 -0.074 0.000 2.786 215 R HA 0.000 4.322 4.340 -0.029 0.000 0.208 215 R CA 0.000 56.071 56.100 -0.048 0.000 0.921 215 R CB 0.000 30.266 30.300 -0.057 0.000 0.687 215 R HN 0.000 8.025 8.270 -0.106 0.181 0.535