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 1qm3_12_A DATA FIRST_RESID 125 DATA SEQUENCE LGGYMLGSAM SRPIIHFGSD YEDRYYRENM HRYPNQVYYR PMDEYSNQNN DATA SEQUENCE FVHDcVNITI KQHTVTTTTK GENFTETDVK MMERVVEQMc ITQYERESQA DATA SEQUENCE YYQR 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 125 L HA 0.000 4.237 4.340 -0.171 0.000 0.249 125 L C 0.000 176.812 176.870 -0.097 0.000 1.165 125 L CA 0.000 54.752 54.840 -0.147 0.000 0.813 125 L CB 0.000 41.931 42.059 -0.213 0.000 0.961 126 G N -0.261 108.518 108.800 -0.036 0.000 2.731 126 G HA2 0.253 4.212 3.960 -0.001 0.000 0.298 126 G HA3 0.253 4.214 3.960 0.002 0.000 0.298 126 G C -0.345 174.590 174.900 0.058 0.000 1.424 126 G CA 0.682 45.785 45.100 0.006 0.000 1.029 126 G HN -0.234 8.041 8.290 -0.025 0.000 0.518 127 G N 1.028 109.873 108.800 0.074 0.000 2.218 127 G HA2 -0.325 3.672 3.960 0.061 0.000 0.216 127 G HA3 -0.325 3.655 3.960 0.032 0.000 0.216 127 G C -0.740 174.202 174.900 0.071 0.000 0.994 127 G CA -0.425 44.714 45.100 0.065 0.000 0.637 127 G HN 0.237 8.566 8.290 0.064 0.000 0.505 128 Y N -0.706 119.593 120.300 -0.001 0.000 2.281 128 Y HA -0.168 4.402 4.550 0.033 0.000 0.337 128 Y C -1.039 174.930 175.900 0.116 0.000 1.304 128 Y CA 0.727 58.855 58.100 0.047 0.000 1.465 128 Y CB 0.930 39.416 38.460 0.045 0.000 1.350 128 Y HN -0.566 7.826 8.280 0.284 0.059 0.575 129 M N -0.428 119.320 119.600 0.246 0.000 2.861 129 M HA 0.349 4.985 4.480 0.261 0.000 0.294 129 M C -1.752 174.873 176.300 0.541 0.000 1.185 129 M CA -1.624 53.859 55.300 0.305 0.000 0.809 129 M CB 4.319 37.006 32.600 0.145 0.000 1.722 129 M HN 0.691 9.109 8.290 0.214 0.000 0.496 130 L N -0.720 120.774 121.223 0.452 0.000 2.482 130 L HA 0.484 5.107 4.340 0.202 -0.162 0.269 130 L C -1.026 175.923 176.870 0.132 0.000 0.967 130 L CA -0.538 54.444 54.840 0.237 0.000 0.851 130 L CB 3.144 45.253 42.059 0.084 0.000 1.242 130 L HN 0.028 8.491 8.230 0.388 0.000 0.404 131 G N 4.646 113.289 108.800 -0.261 0.000 2.588 131 G HA2 0.086 3.536 3.960 -0.851 0.000 0.278 131 G HA3 0.086 4.012 3.960 -0.057 0.000 0.278 131 G C -0.756 174.039 174.900 -0.175 0.000 1.307 131 G CA -0.843 44.032 45.100 -0.376 0.000 1.016 131 G HN -0.371 7.620 8.290 -0.498 0.000 0.503 132 S N -1.559 114.071 115.700 -0.117 0.000 2.598 132 S HA -0.168 4.280 4.470 -0.037 0.000 0.256 132 S C 0.304 174.857 174.600 -0.078 0.000 1.350 132 S CA 0.007 58.169 58.200 -0.063 0.000 0.984 132 S CB 0.657 63.836 63.200 -0.035 0.000 0.930 132 S HN 0.073 8.319 8.310 -0.106 0.000 0.577 133 A N 1.865 124.656 122.820 -0.049 0.000 2.269 133 A HA 0.246 4.532 4.320 -0.057 0.000 0.302 133 A C 0.413 177.977 177.584 -0.033 0.000 1.266 133 A CA -0.436 51.575 52.037 -0.044 0.000 0.894 133 A CB 0.391 19.373 19.000 -0.029 0.000 1.147 133 A HN 0.382 8.512 8.150 -0.034 0.000 0.537 134 M N 4.160 123.740 119.600 -0.034 0.000 2.494 134 M HA 0.355 4.825 4.480 -0.018 0.000 0.300 134 M C -1.185 175.110 176.300 -0.009 0.000 1.189 134 M CA -0.892 54.396 55.300 -0.020 0.000 0.982 134 M CB 1.853 34.440 32.600 -0.022 0.000 1.534 134 M HN -0.153 8.114 8.290 -0.040 0.000 0.488 135 S N 0.047 115.746 115.700 -0.002 0.000 2.593 135 S HA 0.007 4.483 4.470 0.010 0.000 0.269 135 S C -0.182 174.429 174.600 0.019 0.000 1.334 135 S CA -0.023 58.181 58.200 0.008 0.000 1.015 135 S CB 0.647 63.850 63.200 0.006 0.000 0.912 135 S HN -0.005 8.303 8.310 -0.004 0.000 0.541 136 R N 3.310 123.832 120.500 0.036 0.000 2.522 136 R HA -0.008 4.377 4.340 0.075 0.000 0.284 136 R C -1.403 174.942 176.300 0.074 0.000 1.032 136 R CA -1.195 54.950 56.100 0.075 0.000 1.049 136 R CB -0.065 30.297 30.300 0.103 0.000 0.956 136 R HN 0.146 8.434 8.270 0.031 0.000 0.422 137 P HA 0.104 nan 4.420 nan 0.000 0.275 137 P C -1.577 175.781 177.300 0.096 0.000 1.266 137 P CA -0.788 62.334 63.100 0.036 0.000 0.793 137 P CB 0.820 32.512 31.700 -0.013 0.000 1.074 138 I N 0.019 120.599 120.570 0.017 0.000 2.468 138 I HA 0.232 4.524 4.170 0.203 0.000 0.284 138 I C -1.387 174.628 176.117 -0.170 0.000 1.038 138 I CA -0.404 60.915 61.300 0.031 0.000 1.083 138 I CB 1.238 39.270 38.000 0.053 0.000 1.223 138 I HN 0.129 8.311 8.210 -0.047 0.000 0.443 139 I N 7.367 127.794 120.570 -0.238 0.000 2.362 139 I HA 0.129 4.081 4.170 -0.364 0.000 0.289 139 I C -0.727 175.177 176.117 -0.354 0.000 0.994 139 I CA -1.393 59.684 61.300 -0.372 0.000 1.158 139 I CB 1.631 39.360 38.000 -0.452 0.000 1.315 139 I HN 0.083 8.156 8.210 -0.229 0.000 0.451 140 H N 5.891 124.822 119.070 -0.231 0.000 2.771 140 H HA 0.083 4.651 4.556 0.019 0.000 0.364 140 H C 0.038 175.167 175.328 -0.333 0.000 1.133 140 H CA -0.185 55.782 56.048 -0.136 0.000 1.423 140 H CB 0.440 30.166 29.762 -0.060 0.000 1.425 140 H HN 0.508 8.587 8.280 -0.335 0.000 0.606 141 F N 2.417 122.432 119.950 0.110 0.000 2.746 141 F HA 0.027 4.573 4.527 0.032 0.000 0.313 141 F C 0.965 176.781 175.800 0.028 0.000 1.095 141 F CA 0.346 58.373 58.000 0.045 0.000 1.224 141 F CB 1.438 40.454 39.000 0.025 0.000 1.060 141 F HN 0.525 9.055 8.300 0.384 0.000 0.584 142 G N -2.792 106.104 108.800 0.161 0.000 2.205 142 G HA2 -0.331 3.681 3.960 0.087 0.000 0.180 142 G HA3 -0.331 3.649 3.960 0.035 0.000 0.180 142 G C -1.029 173.909 174.900 0.065 0.000 1.004 142 G CA -0.056 45.093 45.100 0.082 0.000 0.670 142 G HN -0.008 8.369 8.290 0.145 0.000 0.496 143 S N -1.527 114.233 115.700 0.100 0.000 2.537 143 S HA 0.122 4.621 4.470 0.047 0.000 0.271 143 S C -1.383 173.291 174.600 0.123 0.000 1.148 143 S CA -1.806 56.446 58.200 0.087 0.000 0.868 143 S CB 1.319 64.573 63.200 0.090 0.000 1.115 143 S HN -0.695 7.711 8.310 0.160 0.000 0.461 144 D N 4.150 124.609 120.400 0.098 0.000 2.277 144 D HA -0.089 4.613 4.640 0.104 0.000 0.208 144 D C 0.541 176.933 176.300 0.154 0.000 0.962 144 D CA 1.452 55.515 54.000 0.105 0.000 0.865 144 D CB 0.264 41.099 40.800 0.059 0.000 0.939 144 D HN 0.418 8.832 8.370 0.074 0.000 0.510 145 Y N 0.487 120.825 120.300 0.063 0.000 2.181 145 Y HA -0.421 4.180 4.550 0.086 0.000 0.288 145 Y C 1.224 177.191 175.900 0.111 0.000 1.146 145 Y CA 3.766 61.908 58.100 0.072 0.000 1.164 145 Y CB 0.301 38.775 38.460 0.022 0.000 0.982 145 Y HN -0.742 7.660 8.280 0.269 0.039 0.515 146 E N -3.661 116.718 120.200 0.298 0.000 2.268 146 E HA -0.342 4.127 4.350 0.198 0.000 0.195 146 E C 1.937 178.703 176.600 0.276 0.000 0.995 146 E CA 3.106 59.632 56.400 0.210 0.000 0.836 146 E CB -1.120 28.637 29.700 0.096 0.000 0.763 146 E HN 0.005 8.535 8.360 0.283 0.000 0.491 147 D N 0.404 120.972 120.400 0.280 0.000 2.085 147 D HA -0.207 4.659 4.640 0.377 0.000 0.199 147 D C 1.992 178.416 176.300 0.206 0.000 0.981 147 D CA 3.496 57.673 54.000 0.296 0.000 0.834 147 D CB 0.225 41.191 40.800 0.276 0.000 0.992 147 D HN -0.850 7.487 8.370 0.238 0.176 0.457 148 R N -0.264 120.280 120.500 0.072 0.000 2.081 148 R HA -0.318 3.998 4.340 -0.040 0.000 0.235 148 R C 2.255 178.501 176.300 -0.089 0.000 1.131 148 R CA 3.507 59.578 56.100 -0.048 0.000 0.960 148 R CB 0.132 30.352 30.300 -0.133 0.000 0.856 148 R HN -0.562 7.750 8.270 0.069 0.000 0.436 149 Y N 0.184 120.360 120.300 -0.207 0.000 2.145 149 Y HA -0.440 3.971 4.550 -0.231 0.000 0.286 149 Y C 1.385 177.260 175.900 -0.041 0.000 1.145 149 Y CA 3.587 61.586 58.100 -0.169 0.000 1.148 149 Y CB 0.068 38.475 38.460 -0.089 0.000 0.981 149 Y HN 0.397 8.568 8.280 -0.004 0.107 0.507 150 Y N -1.396 118.888 120.300 -0.027 0.000 2.081 150 Y HA -0.509 3.838 4.550 -0.338 0.000 0.280 150 Y C 2.150 177.904 175.900 -0.243 0.000 1.163 150 Y CA 3.364 61.311 58.100 -0.254 0.000 1.135 150 Y CB -0.100 38.195 38.460 -0.275 0.000 0.970 150 Y HN -0.905 7.578 8.280 0.338 0.000 0.498 151 R N -1.138 119.086 120.500 -0.459 0.000 2.094 151 R HA -0.468 3.338 4.340 -0.890 0.000 0.239 151 R C 2.724 178.797 176.300 -0.378 0.000 1.137 151 R CA 3.635 59.425 56.100 -0.516 0.000 0.943 151 R CB -0.125 30.053 30.300 -0.202 0.000 0.850 151 R HN -0.093 8.082 8.270 -0.074 0.050 0.433 152 E N -2.283 117.754 120.200 -0.273 0.000 2.265 152 E HA -0.215 4.029 4.350 -0.178 0.000 0.196 152 E C 1.280 177.762 176.600 -0.197 0.000 0.996 152 E CA 2.420 58.691 56.400 -0.214 0.000 0.832 152 E CB -0.306 29.273 29.700 -0.202 0.000 0.756 152 E HN 0.111 8.322 8.360 -0.249 0.000 0.491 153 N N -2.032 116.534 118.700 -0.222 0.000 2.230 153 N HA 0.189 4.905 4.740 -0.040 0.000 0.202 153 N C 0.307 175.853 175.510 0.061 0.000 1.119 153 N CA 0.420 53.430 53.050 -0.066 0.000 0.851 153 N CB 0.991 39.459 38.487 -0.031 0.000 0.990 153 N HN -0.475 7.554 8.380 -0.310 0.165 0.497 154 M N -0.763 118.752 119.600 -0.142 0.000 2.476 154 M HA -0.116 4.295 4.480 -0.139 -0.014 0.262 154 M C 1.691 178.066 176.300 0.126 0.000 1.079 154 M CA 3.717 58.896 55.300 -0.201 0.000 1.104 154 M CB -0.290 31.904 32.600 -0.678 0.000 1.409 154 M HN -0.246 7.721 8.290 -0.258 0.168 0.467 155 H N 1.349 120.423 119.070 0.006 0.000 2.431 155 H HA -0.358 4.211 4.556 0.022 0.000 0.297 155 H C 1.989 177.373 175.328 0.094 0.000 1.115 155 H CA 4.259 60.329 56.048 0.036 0.000 1.277 155 H CB -0.066 29.700 29.762 0.007 0.000 1.372 155 H HN 0.264 8.585 8.280 0.139 0.043 0.516 156 R N -1.819 118.799 120.500 0.198 0.000 2.127 156 R HA -0.173 4.212 4.340 0.076 0.000 0.217 156 R C 0.730 177.133 176.300 0.172 0.000 1.074 156 R CA 0.740 56.923 56.100 0.139 0.000 0.991 156 R CB 0.328 30.699 30.300 0.119 0.000 0.895 156 R HN -0.508 7.900 8.270 0.269 0.024 0.450 157 Y N 0.981 121.359 120.300 0.131 0.000 2.426 157 Y HA -0.084 4.405 4.550 -0.102 0.000 0.344 157 Y C -1.366 174.522 175.900 -0.021 0.000 1.256 157 Y CA -1.438 56.687 58.100 0.042 0.000 1.451 157 Y CB -1.029 37.556 38.460 0.208 0.000 1.342 157 Y HN -0.529 7.934 8.280 0.506 0.120 0.600 158 P HA -0.060 nan 4.420 nan 0.000 0.269 158 P C -1.329 175.999 177.300 0.046 0.000 1.215 158 P CA 0.328 63.427 63.100 -0.002 0.000 0.780 158 P CB 0.606 32.272 31.700 -0.058 0.000 0.898 159 N N -4.251 114.453 118.700 0.006 0.000 2.116 159 N HA -0.021 4.732 4.740 0.021 0.000 0.230 159 N C -1.820 173.664 175.510 -0.043 0.000 1.326 159 N CA -0.174 52.876 53.050 -0.000 0.000 0.867 159 N CB 1.021 39.512 38.487 0.006 0.000 1.174 159 N HN 0.095 8.464 8.380 -0.017 0.000 0.506 160 Q N -2.192 117.557 119.800 -0.084 0.000 2.501 160 Q HA 0.220 4.486 4.340 -0.124 0.000 0.288 160 Q C -2.227 173.651 176.000 -0.203 0.000 1.051 160 Q CA -1.276 54.442 55.803 -0.143 0.000 0.788 160 Q CB 4.289 32.930 28.738 -0.162 0.000 1.469 160 Q HN -0.624 7.597 8.270 -0.082 0.000 0.416 161 V N -5.326 114.442 119.914 -0.243 0.000 2.925 161 V HA 0.368 4.327 4.120 -0.269 0.000 0.311 161 V C -1.856 174.100 176.094 -0.230 0.000 1.104 161 V CA -2.404 59.763 62.300 -0.222 0.000 0.954 161 V CB 2.726 34.505 31.823 -0.074 0.000 1.022 161 V HN 0.130 8.176 8.190 -0.240 0.000 0.427 162 Y N 2.663 123.022 120.300 0.098 0.000 2.359 162 Y HA 0.316 5.193 4.550 0.273 -0.163 0.330 162 Y C -0.205 175.926 175.900 0.385 0.000 1.143 162 Y CA 0.279 58.518 58.100 0.231 0.000 1.318 162 Y CB 0.395 38.947 38.460 0.154 0.000 1.234 162 Y HN -0.161 8.132 8.280 0.021 0.000 0.522 163 Y N -2.108 118.452 120.300 0.433 0.000 2.744 163 Y HA 0.373 5.126 4.550 0.338 0.000 0.330 163 Y C -2.439 173.536 175.900 0.124 0.000 1.263 163 Y CA -2.579 55.712 58.100 0.317 0.000 1.065 163 Y CB 1.624 40.242 38.460 0.263 0.000 1.306 163 Y HN 0.788 9.500 8.280 0.916 0.117 0.459 164 R N -0.787 119.549 120.500 -0.274 0.000 2.892 164 R HA 0.420 4.400 4.340 -0.599 0.000 0.265 164 R C -1.824 174.190 176.300 -0.478 0.000 1.025 164 R CA -3.738 52.043 56.100 -0.531 0.000 0.982 164 R CB 2.009 31.956 30.300 -0.587 0.000 1.185 164 R HN 0.049 8.346 8.270 0.045 0.000 0.484 165 P HA 0.107 nan 4.420 nan 0.000 0.274 165 P C 0.144 177.386 177.300 -0.097 0.000 1.256 165 P CA -1.076 61.846 63.100 -0.296 0.000 0.795 165 P CB 0.813 32.397 31.700 -0.194 0.000 1.038 166 M N -0.644 118.915 119.600 -0.068 0.000 3.752 166 M HA -0.197 4.236 4.480 -0.079 0.000 0.169 166 M C -0.433 175.843 176.300 -0.040 0.000 1.684 166 M CA -0.205 55.055 55.300 -0.066 0.000 1.778 166 M CB -3.619 28.928 32.600 -0.088 0.000 1.250 166 M HN 0.114 8.664 8.290 -0.063 -0.298 0.510 167 D N 0.038 120.424 120.400 -0.023 0.000 2.144 167 D HA -0.103 4.532 4.640 -0.008 0.000 0.207 167 D C 0.726 177.031 176.300 0.008 0.000 0.970 167 D CA 2.415 56.410 54.000 -0.008 0.000 0.853 167 D CB 1.439 42.231 40.800 -0.014 0.000 1.007 167 D HN -0.011 8.263 8.370 -0.018 0.085 0.469 168 E N -2.758 117.464 120.200 0.037 0.000 3.297 168 E HA -0.056 4.306 4.350 0.021 0.000 0.232 168 E C 1.634 178.286 176.600 0.088 0.000 1.143 168 E CA 0.556 56.989 56.400 0.055 0.000 1.741 168 E CB -0.142 29.602 29.700 0.072 0.000 1.925 168 E HN 0.111 8.507 8.360 0.059 0.000 0.924 169 Y N 3.637 123.948 120.300 0.018 0.000 2.473 169 Y HA -0.043 4.530 4.550 0.038 0.000 0.329 169 Y C -1.196 174.737 175.900 0.054 0.000 1.207 169 Y CA -1.254 56.885 58.100 0.064 0.000 1.266 169 Y CB -1.025 37.510 38.460 0.125 0.000 1.091 169 Y HN -0.047 8.401 8.280 0.281 0.000 0.501 170 S N 0.901 116.490 115.700 -0.185 0.000 2.558 170 S HA -0.211 3.857 4.470 -0.671 0.000 0.287 170 S C -0.551 173.747 174.600 -0.503 0.000 1.321 170 S CA 1.189 59.137 58.200 -0.419 0.000 1.048 170 S CB 0.661 63.694 63.200 -0.278 0.000 0.844 170 S HN -0.461 7.680 8.310 -0.099 0.110 0.512 171 N N 3.211 121.485 118.700 -0.710 0.000 3.261 171 N HA 0.093 4.560 4.740 -0.455 0.000 0.248 171 N C -2.180 172.884 175.510 -0.744 0.000 1.498 171 N CA -0.315 52.409 53.050 -0.544 0.000 0.884 171 N CB 1.295 39.578 38.487 -0.339 0.000 1.428 171 N HN -0.200 7.496 8.380 -1.139 0.000 0.517 172 Q N 0.437 119.985 119.800 -0.420 0.000 2.065 172 Q HA -0.035 4.055 4.340 -0.417 0.000 0.289 172 Q C 0.716 176.673 176.000 -0.073 0.000 0.980 172 Q CA 1.116 56.753 55.803 -0.278 0.000 0.848 172 Q CB 1.332 29.982 28.738 -0.147 0.000 1.433 172 Q HN 0.463 8.560 8.270 -0.290 0.000 0.488 173 N N -0.020 118.660 118.700 -0.034 0.000 2.036 173 N HA -0.360 4.409 4.740 0.049 0.000 0.195 173 N C 2.044 177.588 175.510 0.058 0.000 1.037 173 N CA 3.382 56.446 53.050 0.022 0.000 0.855 173 N CB -0.154 38.334 38.487 0.001 0.000 1.033 173 N HN 0.579 8.926 8.380 -0.055 0.000 0.423 174 N N -1.366 117.338 118.700 0.007 0.000 2.309 174 N HA -0.232 4.505 4.740 -0.004 0.000 0.182 174 N C 1.761 177.358 175.510 0.144 0.000 1.018 174 N CA 3.065 56.127 53.050 0.020 0.000 0.876 174 N CB -0.093 38.352 38.487 -0.069 0.000 0.972 174 N HN 0.178 8.531 8.380 -0.045 0.000 0.434 175 F N 1.284 121.204 119.950 -0.051 0.000 2.262 175 F HA -0.112 4.506 4.527 0.152 0.000 0.292 175 F C 1.142 177.020 175.800 0.130 0.000 1.081 175 F CA 2.771 60.790 58.000 0.032 0.000 1.355 175 F CB 0.680 39.600 39.000 -0.134 0.000 1.069 175 F HN -0.672 7.563 8.300 0.144 0.152 0.506 176 V N 0.969 121.017 119.914 0.225 0.000 2.250 176 V HA -0.723 3.476 4.120 0.132 0.000 0.250 176 V C 1.050 177.208 176.094 0.107 0.000 1.060 176 V CA 5.558 67.945 62.300 0.145 0.000 1.030 176 V CB -0.395 31.513 31.823 0.141 0.000 0.643 176 V HN 0.211 8.550 8.190 0.248 0.000 0.445 177 H N -0.079 119.012 119.070 0.035 0.000 2.267 177 H HA -0.522 4.050 4.556 0.026 0.000 0.291 177 H C 2.079 177.412 175.328 0.008 0.000 1.094 177 H CA 4.365 60.430 56.048 0.027 0.000 1.227 177 H CB 0.123 29.910 29.762 0.042 0.000 1.351 177 H HN 0.350 8.669 8.280 0.246 0.109 0.483 178 D N -2.052 118.393 120.400 0.074 0.000 2.183 178 D HA -0.091 4.470 4.640 -0.132 0.000 0.205 178 D C 1.934 178.172 176.300 -0.103 0.000 0.962 178 D CA 3.514 57.493 54.000 -0.034 0.000 0.849 178 D CB 0.400 41.245 40.800 0.074 0.000 0.978 178 D HN -0.489 8.004 8.370 0.205 0.000 0.488 179 c N 2.280 120.829 118.600 -0.085 0.000 2.401 179 c HA -0.238 4.407 4.570 -0.015 -0.084 0.276 179 c C 2.089 176.175 174.090 -0.007 0.000 1.233 179 c CA 3.252 59.556 56.329 -0.042 0.000 1.753 179 c CB -1.660 40.810 42.510 -0.067 0.000 2.029 179 c HN -0.532 7.642 8.230 -0.093 0.000 0.478 180 V N 1.809 121.709 119.914 -0.022 0.000 2.223 180 V HA -0.546 3.580 4.120 0.010 0.000 0.244 180 V C 1.961 178.030 176.094 -0.041 0.000 1.045 180 V CA 5.005 67.294 62.300 -0.018 0.000 1.000 180 V CB -0.243 31.567 31.823 -0.023 0.000 0.635 180 V HN 0.658 8.727 8.190 -0.026 0.106 0.445 181 N N -0.824 117.808 118.700 -0.114 0.000 2.137 181 N HA -0.304 4.380 4.740 -0.095 0.000 0.190 181 N C 2.664 178.124 175.510 -0.083 0.000 1.017 181 N CA 3.214 56.189 53.050 -0.124 0.000 0.859 181 N CB -0.091 38.266 38.487 -0.217 0.000 1.002 181 N HN -0.310 7.970 8.380 -0.167 0.000 0.428 182 I N -0.824 119.686 120.570 -0.100 0.000 2.202 182 I HA -0.372 3.716 4.170 -0.135 0.000 0.242 182 I C 1.712 177.850 176.117 0.036 0.000 1.091 182 I CA 3.517 64.752 61.300 -0.107 0.000 1.368 182 I CB -1.023 36.829 38.000 -0.247 0.000 1.058 182 I HN 0.438 8.569 8.210 -0.122 0.006 0.410 183 T N 1.651 116.295 114.554 0.150 0.000 2.777 183 T HA -0.363 4.274 4.350 0.480 0.000 0.266 183 T C 2.058 176.856 174.700 0.164 0.000 1.040 183 T CA 4.055 66.309 62.100 0.257 0.000 1.141 183 T CB -0.192 68.771 68.868 0.158 0.000 0.868 183 T HN -0.387 7.909 8.240 0.093 0.000 0.444 184 I N 0.474 121.100 120.570 0.094 0.000 2.163 184 I HA -0.492 3.752 4.170 0.123 0.000 0.243 184 I C 1.356 177.533 176.117 0.100 0.000 1.085 184 I CA 2.811 64.168 61.300 0.095 0.000 1.347 184 I CB -0.959 37.071 38.000 0.051 0.000 1.044 184 I HN 0.451 8.588 8.210 0.060 0.108 0.408 185 K N 0.183 120.610 120.400 0.045 0.000 2.001 185 K HA -0.512 3.814 4.320 0.010 0.000 0.214 185 K C 2.343 178.956 176.600 0.021 0.000 1.050 185 K CA 4.023 60.316 56.287 0.010 0.000 0.934 185 K CB -0.146 32.330 32.500 -0.041 0.000 0.718 185 K HN 0.088 8.173 8.250 0.021 0.177 0.443 186 Q N -5.287 114.537 119.800 0.041 0.000 2.515 186 Q HA -0.153 4.176 4.340 -0.019 0.000 0.214 186 Q C 1.522 177.562 176.000 0.067 0.000 0.971 186 Q CA 0.828 56.654 55.803 0.039 0.000 0.952 186 Q CB -0.942 27.832 28.738 0.060 0.000 0.999 186 Q HN -0.418 7.882 8.270 0.050 0.000 0.524 187 H N 1.158 120.231 119.070 0.006 0.000 2.379 187 H HA -0.049 4.477 4.556 -0.051 0.000 0.308 187 H C 1.933 177.202 175.328 -0.098 0.000 1.047 187 H CA 3.892 59.920 56.048 -0.032 0.000 1.371 187 H CB 1.098 30.870 29.762 0.017 0.000 1.449 187 H HN 0.002 8.170 8.280 0.174 0.216 0.564 188 T N 3.442 118.021 114.554 0.042 0.000 2.788 188 T HA -0.328 4.001 4.350 -0.034 0.000 0.268 188 T C 1.851 176.494 174.700 -0.095 0.000 1.044 188 T CA 5.114 67.207 62.100 -0.012 0.000 1.139 188 T CB -0.340 68.566 68.868 0.064 0.000 0.867 188 T HN 0.210 8.527 8.240 0.128 0.000 0.454 189 V N 0.901 120.765 119.914 -0.083 0.000 2.239 189 V HA -0.414 3.661 4.120 -0.074 0.000 0.242 189 V C 1.417 177.430 176.094 -0.135 0.000 1.038 189 V CA 4.639 66.885 62.300 -0.090 0.000 1.002 189 V CB -0.518 31.263 31.823 -0.069 0.000 0.641 189 V HN 0.301 8.458 8.190 -0.054 0.000 0.449 190 T N -0.021 114.436 114.554 -0.161 0.000 2.624 190 T HA -0.509 3.753 4.350 -0.146 0.000 0.268 190 T C 2.182 176.728 174.700 -0.257 0.000 1.041 190 T CA 4.316 66.301 62.100 -0.192 0.000 1.159 190 T CB -0.776 67.964 68.868 -0.213 0.000 0.863 190 T HN -0.115 8.038 8.240 -0.143 0.000 0.434 191 T N 1.883 116.202 114.554 -0.391 0.000 2.699 191 T HA -0.345 3.708 4.350 -0.496 0.000 0.268 191 T C 1.731 176.214 174.700 -0.361 0.000 1.036 191 T CA 4.700 66.469 62.100 -0.551 0.000 1.147 191 T CB -0.580 67.621 68.868 -1.112 0.000 0.862 191 T HN -0.177 7.822 8.240 -0.401 0.000 0.446 192 T N 0.786 115.190 114.554 -0.250 0.000 2.788 192 T HA -0.142 4.346 4.350 -0.119 -0.210 0.268 192 T C 1.887 176.523 174.700 -0.106 0.000 1.044 192 T CA 4.192 66.210 62.100 -0.138 0.000 1.139 192 T CB -0.266 68.548 68.868 -0.089 0.000 0.867 192 T HN -0.451 7.549 8.240 -0.246 0.093 0.454 193 T N -0.246 114.238 114.554 -0.116 0.000 3.060 193 T HA -0.006 4.304 4.350 -0.066 0.000 0.249 193 T C 0.737 175.384 174.700 -0.089 0.000 1.079 193 T CA 0.881 62.929 62.100 -0.086 0.000 1.013 193 T CB 0.269 69.092 68.868 -0.074 0.000 0.975 193 T HN -0.399 7.602 8.240 -0.146 0.151 0.518 194 K N 0.513 120.841 120.400 -0.121 0.000 2.520 194 K HA 0.102 4.372 4.320 -0.083 0.000 0.205 194 K C -0.049 176.503 176.600 -0.081 0.000 1.035 194 K CA -1.112 55.110 56.287 -0.108 0.000 1.188 194 K CB -0.723 31.686 32.500 -0.151 0.000 0.894 194 K HN -0.429 7.549 8.250 -0.162 0.175 0.497 195 G N -0.835 107.927 108.800 -0.063 0.000 2.176 195 G HA2 -0.408 3.540 3.960 -0.019 0.000 0.252 195 G HA3 -0.408 3.538 3.960 -0.022 0.000 0.252 195 G C -0.673 174.220 174.900 -0.011 0.000 1.024 195 G CA 0.278 45.360 45.100 -0.030 0.000 0.755 195 G HN 0.003 8.141 8.290 -0.069 0.111 0.507 196 E N 0.151 120.326 120.200 -0.042 0.000 2.186 196 E HA 0.084 4.497 4.350 0.104 0.000 0.255 196 E C -1.750 174.880 176.600 0.050 0.000 0.881 196 E CA -1.664 54.748 56.400 0.019 0.000 0.752 196 E CB 1.642 31.285 29.700 -0.096 0.000 1.176 196 E HN -0.417 7.861 8.360 -0.095 0.024 0.421 197 N N 5.238 124.016 118.700 0.130 0.000 2.427 197 N HA -0.131 4.678 4.740 0.116 0.000 0.269 197 N C -1.047 174.679 175.510 0.361 0.000 1.235 197 N CA 0.551 53.700 53.050 0.164 0.000 0.934 197 N CB 0.248 38.799 38.487 0.107 0.000 1.121 197 N HN 0.332 8.793 8.380 0.134 0.000 0.480 198 F N 6.184 126.146 119.950 0.020 0.000 2.422 198 F HA 0.205 4.896 4.527 0.046 -0.137 0.333 198 F C 0.613 176.431 175.800 0.029 0.000 1.095 198 F CA -2.888 55.133 58.000 0.034 0.000 1.038 198 F CB 1.551 40.575 39.000 0.040 0.000 1.156 198 F HN -0.019 8.459 8.300 0.296 0.000 0.483 199 T N -0.388 114.228 114.554 0.103 0.000 2.922 199 T HA 0.384 4.773 4.350 0.064 0.000 0.281 199 T C 0.243 174.964 174.700 0.036 0.000 1.005 199 T CA -2.310 59.817 62.100 0.045 0.000 0.982 199 T CB 1.927 70.788 68.868 -0.012 0.000 1.158 199 T HN 0.541 9.159 8.240 -0.020 -0.390 0.566 200 E N 0.653 120.866 120.200 0.021 0.000 2.097 200 E HA -0.344 4.033 4.350 0.045 0.000 0.196 200 E C 2.019 178.617 176.600 -0.002 0.000 1.000 200 E CA 4.489 60.902 56.400 0.021 0.000 0.804 200 E CB -0.233 29.474 29.700 0.012 0.000 0.740 200 E HN 0.584 8.954 8.360 0.017 0.000 0.454 201 T N 0.191 114.712 114.554 -0.055 0.000 2.737 201 T HA -0.325 3.938 4.350 -0.144 0.000 0.265 201 T C 1.528 176.161 174.700 -0.112 0.000 1.038 201 T CA 4.753 66.778 62.100 -0.125 0.000 1.144 201 T CB -0.656 68.108 68.868 -0.173 0.000 0.866 201 T HN -0.505 7.686 8.240 -0.058 0.014 0.434 202 D N 2.507 122.833 120.400 -0.123 0.000 2.104 202 D HA -0.266 4.293 4.640 -0.135 0.000 0.194 202 D C 2.499 178.814 176.300 0.026 0.000 0.994 202 D CA 3.464 57.344 54.000 -0.200 0.000 0.830 202 D CB -0.412 39.976 40.800 -0.685 0.000 0.959 202 D HN -0.750 7.544 8.370 -0.127 0.000 0.452 203 V N 0.379 120.358 119.914 0.108 0.000 2.261 203 V HA -0.429 3.853 4.120 0.270 0.000 0.246 203 V C 2.248 178.431 176.094 0.149 0.000 1.047 203 V CA 3.839 66.249 62.300 0.184 0.000 1.015 203 V CB -0.246 31.671 31.823 0.158 0.000 0.642 203 V HN 0.224 8.455 8.190 0.068 0.000 0.446 204 K N -0.285 120.178 120.400 0.105 0.000 2.209 204 K HA -0.334 4.074 4.320 0.146 0.000 0.204 204 K C 2.625 179.349 176.600 0.207 0.000 1.048 204 K CA 3.329 59.703 56.287 0.145 0.000 0.940 204 K CB -0.298 32.284 32.500 0.137 0.000 0.729 204 K HN 0.011 8.186 8.250 0.065 0.113 0.451 205 M N -2.850 116.815 119.600 0.109 0.000 2.213 205 M HA -0.312 4.263 4.480 0.158 0.000 0.263 205 M C 1.530 177.937 176.300 0.179 0.000 1.062 205 M CA 3.450 58.802 55.300 0.087 0.000 1.105 205 M CB -0.003 32.612 32.600 0.025 0.000 1.385 205 M HN 0.156 8.457 8.290 0.045 0.016 0.417 206 M N -1.622 118.178 119.600 0.333 0.000 2.081 206 M HA -0.385 4.285 4.480 0.316 0.000 0.261 206 M C 1.701 178.068 176.300 0.113 0.000 1.075 206 M CA 3.866 59.309 55.300 0.239 0.000 1.133 206 M CB -0.029 32.659 32.600 0.147 0.000 1.330 206 M HN -0.420 7.931 8.290 0.307 0.123 0.414 207 E N -0.192 120.073 120.200 0.109 0.000 2.070 207 E HA -0.478 3.903 4.350 0.051 0.000 0.197 207 E C 2.701 179.320 176.600 0.031 0.000 1.004 207 E CA 3.255 59.695 56.400 0.067 0.000 0.805 207 E CB -0.629 29.113 29.700 0.070 0.000 0.744 207 E HN 0.139 8.437 8.360 0.132 0.141 0.451 208 R N -2.691 117.822 120.500 0.023 0.000 2.091 208 R HA -0.250 4.046 4.340 -0.074 0.000 0.238 208 R C 2.561 178.806 176.300 -0.091 0.000 1.136 208 R CA 2.456 58.509 56.100 -0.078 0.000 0.959 208 R CB -0.613 29.556 30.300 -0.217 0.000 0.856 208 R HN -0.138 8.191 8.270 0.097 0.000 0.437 209 V N 0.534 120.398 119.914 -0.084 0.000 2.283 209 V HA -0.349 3.719 4.120 -0.087 0.000 0.243 209 V C 1.578 177.665 176.094 -0.012 0.000 1.039 209 V CA 4.318 66.578 62.300 -0.066 0.000 1.016 209 V CB -0.317 31.463 31.823 -0.072 0.000 0.650 209 V HN -0.318 7.713 8.190 -0.054 0.126 0.449 210 V N 0.361 120.279 119.914 0.006 0.000 2.392 210 V HA -0.514 3.611 4.120 0.007 0.000 0.249 210 V C 2.230 178.333 176.094 0.014 0.000 1.059 210 V CA 4.005 66.312 62.300 0.011 0.000 1.051 210 V CB -1.327 30.508 31.823 0.020 0.000 0.658 210 V HN 0.281 8.480 8.190 0.015 0.000 0.455 211 E N -0.370 119.836 120.200 0.009 0.000 2.017 211 E HA -0.459 3.913 4.350 0.037 0.000 0.193 211 E C 2.261 178.874 176.600 0.022 0.000 0.997 211 E CA 3.613 60.024 56.400 0.019 0.000 0.804 211 E CB -0.201 29.502 29.700 0.006 0.000 0.757 211 E HN 0.299 8.661 8.360 0.002 0.000 0.448 212 Q N -1.395 118.402 119.800 -0.005 0.000 2.012 212 Q HA -0.392 3.949 4.340 0.000 0.000 0.211 212 Q C 2.545 178.555 176.000 0.016 0.000 1.009 212 Q CA 3.284 59.084 55.803 -0.005 0.000 0.866 212 Q CB -0.167 28.552 28.738 -0.032 0.000 0.945 212 Q HN -0.472 7.783 8.270 -0.026 0.000 0.414 213 M N -0.452 119.154 119.600 0.010 0.000 2.108 213 M HA -0.380 4.100 4.480 0.001 0.000 0.261 213 M C 2.757 179.076 176.300 0.032 0.000 1.066 213 M CA 4.387 59.691 55.300 0.007 0.000 1.107 213 M CB 0.027 32.621 32.600 -0.010 0.000 1.356 213 M HN 0.183 8.475 8.290 0.003 0.000 0.406 214 c N -0.729 117.907 118.600 0.060 0.000 2.440 214 c HA -0.262 4.383 4.570 0.125 0.000 0.278 214 c C 2.602 176.821 174.090 0.215 0.000 1.295 214 c CA 3.998 60.404 56.329 0.128 0.000 1.738 214 c CB -2.132 40.446 42.510 0.112 0.000 1.987 214 c HN 0.376 8.524 8.230 0.045 0.109 0.492 215 I N 1.864 122.532 120.570 0.162 0.000 2.076 215 I HA -0.649 3.671 4.170 0.249 0.000 0.237 215 I C 1.824 178.049 176.117 0.180 0.000 1.059 215 I CA 5.219 66.630 61.300 0.185 0.000 1.317 215 I CB -0.222 37.843 38.000 0.108 0.000 1.037 215 I HN 0.458 8.733 8.210 0.108 0.000 0.398 216 T N 0.995 115.605 114.554 0.093 0.000 2.759 216 T HA -0.451 3.920 4.350 0.036 0.000 0.269 216 T C 2.077 176.798 174.700 0.035 0.000 1.042 216 T CA 5.081 67.208 62.100 0.045 0.000 1.140 216 T CB -0.400 68.475 68.868 0.013 0.000 0.864 216 T HN -0.127 8.155 8.240 0.071 0.000 0.455 217 Q N 1.590 121.422 119.800 0.053 0.000 2.079 217 Q HA -0.237 4.057 4.340 -0.077 0.000 0.200 217 Q C 2.049 178.123 176.000 0.124 0.000 0.974 217 Q CA 3.175 58.972 55.803 -0.008 0.000 0.840 217 Q CB -0.253 28.410 28.738 -0.125 0.000 0.898 217 Q HN 0.151 8.359 8.270 0.070 0.104 0.430 218 Y N 1.684 122.095 120.300 0.186 0.000 2.070 218 Y HA -0.463 4.181 4.550 0.156 0.000 0.280 218 Y C 1.700 177.621 175.900 0.034 0.000 1.148 218 Y CA 2.843 61.015 58.100 0.121 0.000 1.125 218 Y CB -0.242 38.252 38.460 0.057 0.000 0.975 218 Y HN -0.399 8.126 8.280 0.409 0.000 0.492 219 E N -1.858 118.136 120.200 -0.343 0.000 2.097 219 E HA -0.495 3.468 4.350 -0.646 0.000 0.196 219 E C 2.693 179.149 176.600 -0.240 0.000 1.000 219 E CA 3.714 59.892 56.400 -0.371 0.000 0.804 219 E CB -0.619 29.026 29.700 -0.092 0.000 0.740 219 E HN -0.238 8.146 8.360 0.039 0.000 0.454 220 R N -1.657 118.770 120.500 -0.122 0.000 2.080 220 R HA -0.343 3.965 4.340 -0.053 0.000 0.236 220 R C 2.440 178.708 176.300 -0.052 0.000 1.137 220 R CA 3.391 59.453 56.100 -0.063 0.000 0.943 220 R CB -0.042 30.236 30.300 -0.036 0.000 0.846 220 R HN 0.224 8.327 8.270 -0.084 0.117 0.431 221 E N -1.996 118.180 120.200 -0.041 0.000 2.107 221 E HA -0.255 4.118 4.350 0.038 0.000 0.191 221 E C 2.172 178.727 176.600 -0.075 0.000 0.982 221 E CA 2.386 58.788 56.400 0.004 0.000 0.809 221 E CB -0.151 29.626 29.700 0.130 0.000 0.756 221 E HN -0.752 7.581 8.360 -0.044 0.000 0.459 222 S N 0.541 116.090 115.700 -0.252 0.000 2.419 222 S HA -0.296 4.047 4.470 -0.212 0.000 0.233 222 S C 2.445 177.038 174.600 -0.011 0.000 1.016 222 S CA 2.766 60.806 58.200 -0.268 0.000 0.974 222 S CB -0.421 62.355 63.200 -0.707 0.000 0.786 222 S HN 0.137 8.148 8.310 -0.389 0.066 0.492 223 Q N 0.666 120.456 119.800 -0.017 0.000 2.170 223 Q HA -0.332 4.073 4.340 0.108 0.000 0.203 223 Q C 1.810 177.883 176.000 0.121 0.000 0.976 223 Q CA 2.853 58.694 55.803 0.065 0.000 0.858 223 Q CB -0.222 28.524 28.738 0.013 0.000 0.907 223 Q HN 0.099 8.214 8.270 -0.089 0.101 0.433 224 A N -1.718 121.157 122.820 0.091 0.000 2.239 224 A HA -0.104 4.263 4.320 0.078 0.000 0.209 224 A C 1.299 178.963 177.584 0.134 0.000 1.171 224 A CA 1.392 53.485 52.037 0.094 0.000 0.768 224 A CB -0.970 18.071 19.000 0.067 0.000 0.790 224 A HN -0.300 7.743 8.150 0.055 0.139 0.478 225 Y N -0.823 119.475 120.300 -0.004 0.000 2.523 225 Y HA -0.180 4.295 4.550 -0.125 0.000 0.279 225 Y C -0.026 175.715 175.900 -0.266 0.000 1.139 225 Y CA 1.080 59.113 58.100 -0.111 0.000 1.296 225 Y CB 0.953 39.351 38.460 -0.104 0.000 1.045 225 Y HN -0.285 7.937 8.280 0.271 0.221 0.538 226 Y N -3.117 117.182 120.300 -0.001 0.000 2.660 226 Y HA 0.158 4.639 4.550 -0.116 0.000 0.254 226 Y C -0.381 175.493 175.900 -0.044 0.000 1.176 226 Y CA 0.311 58.379 58.100 -0.053 0.000 1.195 226 Y CB 0.487 38.939 38.460 -0.013 0.000 1.190 226 Y HN -0.522 7.890 8.280 0.285 0.039 0.535 227 Q N -2.195 117.633 119.800 0.047 0.000 2.057 227 Q HA 0.080 4.429 4.340 0.016 0.000 0.216 227 Q C -0.924 175.064 176.000 -0.019 0.000 0.788 227 Q CA -0.174 55.640 55.803 0.019 0.000 1.053 227 Q CB 0.898 29.660 28.738 0.039 0.000 1.210 227 Q HN -0.318 7.895 8.270 0.021 0.069 0.455 228 R N 0.000 120.459 120.500 -0.068 0.000 2.786 228 R HA 0.000 4.315 4.340 -0.041 0.000 0.208 228 R CA 0.000 56.053 56.100 -0.078 0.000 0.921 228 R CB 0.000 30.236 30.300 -0.106 0.000 0.687 228 R HN 0.000 8.200 8.270 -0.117 0.000 0.535