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 2jom_1_A DATA FIRST_RESID 124 DATA SEQUENCE LGGYMLGSAM SRPLIHFGND YEDRYYRENM YRYPNQVYYR PVDQYSNQNS DATA SEQUENCE FVHDcVNITV KQHTVTTTTK GENFTETDIK IMERVVEQMc VTQYQQESQA DATA SEQUENCE AYQRA 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 124 L HA 0.000 4.308 4.340 -0.054 0.000 0.249 124 L C 0.000 176.868 176.870 -0.003 0.000 1.165 124 L CA 0.000 54.786 54.840 -0.090 0.000 0.813 124 L CB 0.000 41.980 42.059 -0.131 0.000 0.961 125 G N -0.795 107.994 108.800 -0.019 0.000 2.453 125 G HA2 0.018 3.989 3.960 0.020 0.000 0.215 125 G HA3 0.018 3.980 3.960 0.004 0.000 0.215 125 G C 0.540 175.481 174.900 0.069 0.000 1.147 125 G CA 0.383 45.494 45.100 0.019 0.000 0.802 125 G HN -0.076 8.174 8.290 -0.066 0.000 0.535 126 G N -0.278 108.580 108.800 0.097 0.000 2.426 126 G HA2 0.024 4.076 3.960 0.153 0.000 0.214 126 G HA3 0.024 4.112 3.960 0.214 0.000 0.214 126 G C -0.497 174.594 174.900 0.319 0.000 1.156 126 G CA -0.404 44.811 45.100 0.192 0.000 0.802 126 G HN -0.343 7.969 8.290 0.037 0.000 0.534 127 Y N 0.931 121.257 120.300 0.044 0.000 2.754 127 Y HA -0.222 4.348 4.550 0.071 0.022 0.349 127 Y C -0.905 175.032 175.900 0.061 0.000 1.179 127 Y CA -1.352 56.782 58.100 0.058 0.000 1.538 127 Y CB -1.063 37.429 38.460 0.055 0.000 1.200 127 Y HN -0.417 8.047 8.280 0.306 0.000 0.522 128 M N 2.213 121.847 119.600 0.057 0.000 2.409 128 M HA 0.257 4.771 4.480 0.057 0.000 0.329 128 M C -0.657 175.567 176.300 -0.127 0.000 1.180 128 M CA -1.344 53.939 55.300 -0.027 0.000 1.053 128 M CB 2.204 34.749 32.600 -0.091 0.000 1.586 128 M HN 0.286 8.480 8.290 -0.046 0.068 0.461 129 L N 2.417 123.593 121.223 -0.078 0.000 2.485 129 L HA 0.211 4.536 4.340 -0.229 -0.122 0.279 129 L C 0.911 177.613 176.870 -0.280 0.000 1.124 129 L CA 0.200 54.933 54.840 -0.179 0.000 0.888 129 L CB 0.138 42.124 42.059 -0.122 0.000 1.217 129 L HN 0.504 8.719 8.230 -0.026 0.000 0.464 130 G N 5.833 114.405 108.800 -0.381 0.000 3.090 130 G HA2 -0.092 3.566 3.960 -0.503 0.000 0.259 130 G HA3 -0.092 3.789 3.960 -0.133 0.000 0.259 130 G C -1.316 173.560 174.900 -0.041 0.000 0.797 130 G CA -0.016 44.899 45.100 -0.308 0.000 2.032 130 G HN 0.828 8.803 8.290 -0.360 0.099 0.614 131 S N 0.369 116.016 115.700 -0.087 0.000 2.994 131 S HA -0.436 4.007 4.470 -0.045 0.000 0.848 131 S C -0.790 173.778 174.600 -0.053 0.000 0.929 131 S CA 0.195 58.371 58.200 -0.040 0.000 1.388 131 S CB 0.385 63.592 63.200 0.012 0.000 1.001 131 S HN 0.425 8.556 8.310 -0.137 0.096 0.347 132 A N 5.833 128.622 122.820 -0.053 0.000 2.990 132 A HA 0.142 4.562 4.320 -0.073 -0.145 0.282 132 A C 0.489 178.060 177.584 -0.020 0.000 1.688 132 A CA -0.824 51.184 52.037 -0.048 0.000 1.391 132 A CB -0.645 18.334 19.000 -0.034 0.000 1.112 132 A HN 0.462 8.584 8.150 -0.047 0.000 0.588 133 M N 2.722 122.314 119.600 -0.014 0.000 2.198 133 M HA -0.145 4.340 4.480 0.008 0.000 0.292 133 M C -0.095 176.211 176.300 0.010 0.000 1.150 133 M CA 0.738 56.041 55.300 0.004 0.000 1.168 133 M CB 0.711 33.318 32.600 0.011 0.000 1.388 133 M HN -0.471 7.763 8.290 -0.022 0.043 0.447 134 S N -2.228 113.484 115.700 0.019 0.000 2.552 134 S HA 0.028 4.512 4.470 0.024 0.000 0.246 134 S C -0.204 174.420 174.600 0.040 0.000 1.019 134 S CA -0.517 57.699 58.200 0.026 0.000 1.045 134 S CB -0.294 62.919 63.200 0.023 0.000 0.784 134 S HN -0.045 8.277 8.310 0.020 0.000 0.453 135 R N 0.430 120.957 120.500 0.045 0.000 1.200 135 R HA -0.200 4.181 4.340 0.068 0.000 0.419 135 R C -2.236 174.102 176.300 0.062 0.000 1.345 135 R CA 0.962 57.105 56.100 0.072 0.000 1.193 135 R CB -0.280 30.087 30.300 0.111 0.000 3.456 135 R HN -0.029 8.158 8.270 0.032 0.102 0.497 136 P HA 0.065 4.494 4.420 0.016 0.000 0.255 136 P C -1.584 175.704 177.300 -0.020 0.000 1.301 136 P CA -0.545 62.557 63.100 0.003 0.000 0.817 136 P CB 0.413 32.100 31.700 -0.022 0.000 1.259 137 L N -4.120 117.102 121.223 -0.001 0.000 2.912 137 L HA -0.339 4.006 4.340 0.008 0.000 0.582 137 L C -0.970 175.647 176.870 -0.422 0.000 1.001 137 L CA 0.261 55.062 54.840 -0.065 0.000 1.305 137 L CB -1.810 40.334 42.059 0.143 0.000 1.620 137 L HN -0.354 7.801 8.230 0.062 0.112 0.785 138 I N 1.832 121.832 120.570 -0.950 0.000 4.049 138 I HA 0.035 3.762 4.170 -0.738 0.000 0.237 138 I C -0.347 174.993 176.117 -1.294 0.000 1.076 138 I CA -0.699 59.908 61.300 -1.156 0.000 1.610 138 I CB 0.831 37.876 38.000 -1.591 0.000 1.544 138 I HN 0.274 7.949 8.210 -0.891 0.000 0.458 139 H N -5.563 113.009 119.070 -0.830 0.000 4.431 139 H HA -0.266 4.435 4.556 0.015 -0.136 0.264 139 H C -0.828 174.044 175.328 -0.760 0.000 0.586 139 H CA 0.802 56.616 56.048 -0.391 0.000 0.723 139 H CB -1.131 28.572 29.762 -0.100 0.000 1.080 139 H HN -0.329 6.815 8.280 -1.894 0.000 0.306 140 F N 0.933 120.963 119.950 0.133 0.000 2.798 140 F HA 0.067 4.611 4.527 0.029 0.000 0.328 140 F C 0.678 176.531 175.800 0.088 0.000 1.098 140 F CA -0.079 57.964 58.000 0.072 0.000 1.172 140 F CB 1.430 40.469 39.000 0.065 0.000 1.072 140 F HN 0.598 9.555 8.300 0.346 -0.450 0.555 141 G N -0.576 108.367 108.800 0.238 0.000 2.198 141 G HA2 -0.452 3.588 3.960 0.133 0.000 0.257 141 G HA3 -0.452 3.584 3.960 0.127 0.000 0.257 141 G C -1.198 173.806 174.900 0.174 0.000 1.042 141 G CA 0.259 45.458 45.100 0.165 0.000 0.791 141 G HN -0.206 8.319 8.290 0.252 -0.084 0.502 142 N N -0.597 118.245 118.700 0.237 0.000 2.592 142 N HA 0.184 5.008 4.740 0.141 0.000 0.292 142 N C -1.048 174.563 175.510 0.169 0.000 1.260 142 N CA -1.510 51.653 53.050 0.189 0.000 0.910 142 N CB 2.006 40.610 38.487 0.196 0.000 1.257 142 N HN -0.624 8.204 8.380 0.313 -0.260 0.569 143 D N -0.427 120.056 120.400 0.139 0.000 2.527 143 D HA -0.020 4.700 4.640 0.132 0.000 0.249 143 D C 1.090 177.497 176.300 0.178 0.000 1.029 143 D CA 2.541 56.624 54.000 0.138 0.000 0.951 143 D CB 0.327 41.188 40.800 0.101 0.000 1.093 143 D HN 0.156 8.598 8.370 0.121 0.000 0.464 144 Y N 0.859 121.136 120.300 -0.037 0.000 2.176 144 Y HA -0.106 4.378 4.550 -0.110 0.000 0.291 144 Y C 1.533 177.332 175.900 -0.169 0.000 1.122 144 Y CA 2.554 60.564 58.100 -0.151 0.000 1.128 144 Y CB 0.181 38.484 38.460 -0.261 0.000 1.005 144 Y HN -0.230 8.166 8.280 0.193 0.000 0.509 145 E N -1.943 118.199 120.200 -0.097 0.000 2.204 145 E HA -0.347 3.923 4.350 -0.133 0.000 0.194 145 E C 2.018 178.702 176.600 0.140 0.000 0.989 145 E CA 3.257 59.596 56.400 -0.102 0.000 0.824 145 E CB -0.545 29.023 29.700 -0.221 0.000 0.756 145 E HN 0.473 8.841 8.360 0.013 0.000 0.477 146 D N 0.125 120.697 120.400 0.286 0.000 2.077 146 D HA -0.295 4.953 4.640 1.013 0.000 0.193 146 D C 1.886 178.440 176.300 0.424 0.000 0.989 146 D CA 3.908 58.251 54.000 0.571 0.000 0.831 146 D CB -0.004 41.050 40.800 0.423 0.000 0.979 146 D HN -0.014 8.454 8.370 0.200 0.023 0.449 147 R N -0.143 120.492 120.500 0.225 0.000 2.103 147 R HA -0.365 4.013 4.340 0.063 0.000 0.242 147 R C 2.174 178.555 176.300 0.135 0.000 1.142 147 R CA 2.806 58.979 56.100 0.121 0.000 0.960 147 R CB -0.655 29.714 30.300 0.115 0.000 0.858 147 R HN -0.611 7.785 8.270 0.210 0.000 0.439 148 Y N -0.710 119.557 120.300 -0.054 0.000 2.002 148 Y HA -0.441 4.034 4.550 -0.126 0.000 0.268 148 Y C 2.298 178.237 175.900 0.065 0.000 1.177 148 Y CA 2.708 60.759 58.100 -0.081 0.000 1.111 148 Y CB -0.712 37.639 38.460 -0.181 0.000 0.952 148 Y HN 0.426 8.633 8.280 0.161 0.169 0.491 149 Y N -0.870 119.575 120.300 0.242 0.000 2.207 149 Y HA -0.514 4.142 4.550 0.177 0.000 0.287 149 Y C 1.616 177.628 175.900 0.187 0.000 1.156 149 Y CA 3.019 61.260 58.100 0.235 0.000 1.182 149 Y CB -0.413 38.314 38.460 0.446 0.000 0.979 149 Y HN 0.209 8.681 8.280 0.495 0.105 0.521 150 R N -1.169 118.932 120.500 -0.664 0.000 2.105 150 R HA -0.403 3.191 4.340 -1.244 0.000 0.239 150 R C 1.432 177.568 176.300 -0.273 0.000 1.135 150 R CA 3.175 58.853 56.100 -0.704 0.000 0.967 150 R CB -0.263 29.838 30.300 -0.331 0.000 0.861 150 R HN 0.095 7.978 8.270 -0.265 0.228 0.442 151 E N -4.603 115.534 120.200 -0.104 0.000 2.389 151 E HA 0.037 4.372 4.350 -0.025 0.000 0.199 151 E C 1.631 178.251 176.600 0.033 0.000 0.978 151 E CA 0.822 57.212 56.400 -0.017 0.000 0.912 151 E CB 0.531 30.237 29.700 0.010 0.000 0.907 151 E HN -0.227 8.060 8.360 -0.067 0.033 0.494 152 N N 2.043 120.787 118.700 0.073 0.000 2.149 152 N HA -0.347 4.543 4.740 0.248 0.000 0.188 152 N C 1.649 177.276 175.510 0.195 0.000 1.019 152 N CA 3.464 56.664 53.050 0.250 0.000 0.857 152 N CB -0.172 38.525 38.487 0.350 0.000 0.997 152 N HN 0.343 8.524 8.380 0.043 0.225 0.426 153 M N 0.101 119.778 119.600 0.128 0.000 2.337 153 M HA -0.348 4.317 4.480 0.139 -0.101 0.261 153 M C 0.859 177.207 176.300 0.080 0.000 1.067 153 M CA 2.806 58.172 55.300 0.110 0.000 1.074 153 M CB -1.029 31.616 32.600 0.074 0.000 1.395 153 M HN -0.182 8.127 8.290 0.066 0.020 0.431 154 Y N -0.695 119.559 120.300 -0.077 0.000 2.441 154 Y HA -0.193 4.295 4.550 -0.103 0.000 0.288 154 Y C -0.058 175.737 175.900 -0.174 0.000 1.118 154 Y CA 2.372 60.405 58.100 -0.111 0.000 1.215 154 Y CB 1.136 39.540 38.460 -0.093 0.000 1.118 154 Y HN -0.304 7.894 8.280 0.140 0.166 0.547 155 R N -4.169 116.147 120.500 -0.307 0.000 2.275 155 R HA -0.178 3.787 4.340 -0.626 0.000 0.199 155 R C -0.373 175.425 176.300 -0.837 0.000 0.989 155 R CA 1.210 56.932 56.100 -0.631 0.000 1.016 155 R CB 0.866 30.766 30.300 -0.666 0.000 0.918 155 R HN -0.804 7.401 8.270 -0.109 0.000 0.473 156 Y N -2.269 117.946 120.300 -0.141 0.000 2.317 156 Y HA 0.340 4.819 4.550 -0.117 0.000 0.329 156 Y C -3.168 172.646 175.900 -0.143 0.000 1.101 156 Y CA -2.670 55.360 58.100 -0.117 0.000 1.228 156 Y CB 1.104 39.529 38.460 -0.058 0.000 1.123 156 Y HN 0.026 8.051 8.280 -0.188 0.142 0.457 157 P HA 0.239 4.657 4.420 -0.254 -0.151 0.277 157 P C -0.364 176.864 177.300 -0.119 0.000 1.276 157 P CA -0.864 62.065 63.100 -0.285 0.000 0.788 157 P CB 1.109 32.364 31.700 -0.741 0.000 1.114 158 N N -3.014 115.622 118.700 -0.106 0.000 3.170 158 N HA 0.058 4.788 4.740 -0.016 0.000 0.305 158 N C -1.797 173.667 175.510 -0.076 0.000 1.499 158 N CA -1.259 51.764 53.050 -0.045 0.000 1.110 158 N CB -1.598 36.889 38.487 -0.000 0.000 1.390 158 N HN 0.098 8.397 8.380 -0.135 0.000 0.508 159 Q N -5.951 113.778 119.800 -0.117 0.000 2.545 159 Q HA 0.373 4.862 4.340 -0.102 -0.211 0.273 159 Q C -1.859 174.025 176.000 -0.193 0.000 0.975 159 Q CA -0.999 54.710 55.803 -0.156 0.000 0.876 159 Q CB 4.245 32.858 28.738 -0.209 0.000 1.472 159 Q HN -0.857 7.274 8.270 -0.121 0.066 0.389 160 V N -5.609 114.195 119.914 -0.182 0.000 3.126 160 V HA 0.948 4.995 4.120 -0.121 0.000 0.314 160 V C -1.226 174.717 176.094 -0.251 0.000 1.138 160 V CA -3.255 58.971 62.300 -0.123 0.000 1.034 160 V CB 3.679 35.542 31.823 0.067 0.000 1.075 160 V HN -0.190 7.914 8.190 -0.143 0.000 0.442 161 Y N 0.499 120.841 120.300 0.069 0.000 2.345 161 Y HA 0.465 5.116 4.550 -0.056 -0.134 0.331 161 Y C -1.384 174.344 175.900 -0.286 0.000 0.959 161 Y CA -1.133 56.960 58.100 -0.012 0.000 1.204 161 Y CB 0.958 39.486 38.460 0.115 0.000 1.135 161 Y HN -0.206 8.182 8.280 0.180 0.000 0.477 162 Y N -2.264 117.782 120.300 -0.423 0.000 2.702 162 Y HA 0.386 3.302 4.550 -2.724 0.000 0.336 162 Y C -2.528 173.203 175.900 -0.281 0.000 1.203 162 Y CA -1.063 56.430 58.100 -1.012 0.000 1.072 162 Y CB 2.580 40.644 38.460 -0.659 0.000 1.327 162 Y HN 0.904 8.869 8.280 -0.358 0.100 0.456 163 R N -1.585 118.967 120.500 0.086 0.000 2.608 163 R HA 0.498 4.926 4.340 0.048 -0.059 0.255 163 R C -2.133 174.352 176.300 0.309 0.000 1.086 163 R CA -2.991 53.242 56.100 0.222 0.000 1.125 163 R CB 0.070 30.591 30.300 0.368 0.000 1.193 163 R HN 0.266 8.612 8.270 0.128 0.000 0.553 164 P HA 0.118 4.639 4.420 0.167 0.000 0.280 164 P C -1.575 175.781 177.300 0.092 0.000 1.386 164 P CA -0.565 62.612 63.100 0.129 0.000 0.899 164 P CB -0.009 31.734 31.700 0.072 0.000 1.098 165 V N 4.173 124.076 119.914 -0.019 0.000 2.547 165 V HA 0.148 4.224 4.120 -0.074 0.000 0.299 165 V C -1.458 174.468 176.094 -0.280 0.000 1.040 165 V CA -1.832 60.297 62.300 -0.285 0.000 0.913 165 V CB 3.175 34.333 31.823 -1.109 0.000 0.992 165 V HN -0.285 7.982 8.190 0.129 0.000 0.449 166 D N 4.818 125.126 120.400 -0.153 0.000 1.555 166 D HA 0.030 4.333 4.640 -0.563 0.000 0.725 166 D C -0.374 175.881 176.300 -0.075 0.000 0.683 166 D CA 0.854 54.704 54.000 -0.250 0.000 1.214 166 D CB 0.985 41.685 40.800 -0.167 0.000 1.335 166 D HN 0.321 8.748 8.370 0.096 0.000 0.468 167 Q N -0.869 118.937 119.800 0.010 0.000 2.201 167 Q HA 0.054 4.381 4.340 -0.023 0.000 0.217 167 Q C -0.302 175.652 176.000 -0.077 0.000 0.860 167 Q CA 0.838 56.621 55.803 -0.034 0.000 0.984 167 Q CB -0.694 27.998 28.738 -0.078 0.000 1.095 167 Q HN 0.250 8.553 8.270 0.055 0.000 0.477 168 Y N -0.335 119.958 120.300 -0.013 0.000 2.479 168 Y HA -0.028 4.542 4.550 0.035 0.000 0.283 168 Y C 0.479 176.419 175.900 0.067 0.000 1.109 168 Y CA 0.267 58.382 58.100 0.025 0.000 1.239 168 Y CB 0.409 38.853 38.460 -0.027 0.000 1.108 168 Y HN -0.629 7.712 8.280 0.258 0.093 0.548 169 S N -2.135 113.728 115.700 0.272 0.000 3.261 169 S HA -0.387 4.240 4.470 0.263 0.000 0.287 169 S C -2.042 172.627 174.600 0.114 0.000 1.281 169 S CA 0.989 59.307 58.200 0.196 0.000 1.053 169 S CB -0.629 62.632 63.200 0.102 0.000 1.251 169 S HN 0.269 8.786 8.310 0.345 0.000 0.659 170 N N -0.812 117.948 118.700 0.100 0.000 2.354 170 N HA 0.243 4.967 4.740 -0.027 0.000 0.287 170 N C -1.049 174.346 175.510 -0.192 0.000 1.016 170 N CA -0.434 52.617 53.050 0.001 0.000 0.871 170 N CB 1.104 39.659 38.487 0.114 0.000 1.299 170 N HN -0.381 8.064 8.380 0.203 0.057 0.482 171 Q N 2.440 122.080 119.800 -0.267 0.000 2.240 171 Q HA -0.029 3.844 4.340 -0.779 0.000 0.194 171 Q C 0.970 176.873 176.000 -0.163 0.000 0.982 171 Q CA 2.925 58.477 55.803 -0.419 0.000 0.842 171 Q CB 0.185 28.692 28.738 -0.385 0.000 0.941 171 Q HN 0.433 8.604 8.270 -0.165 0.000 0.516 172 N N -0.982 117.661 118.700 -0.094 0.000 2.188 172 N HA -0.286 4.472 4.740 0.031 0.000 0.184 172 N C 2.021 177.554 175.510 0.040 0.000 1.018 172 N CA 3.717 56.753 53.050 -0.023 0.000 0.858 172 N CB -0.721 37.703 38.487 -0.105 0.000 0.989 172 N HN 0.365 8.678 8.380 -0.113 0.000 0.426 173 S N -0.274 115.442 115.700 0.026 0.000 2.374 173 S HA -0.275 4.233 4.470 0.063 0.000 0.227 173 S C 0.684 175.365 174.600 0.135 0.000 1.037 173 S CA 3.071 61.318 58.200 0.077 0.000 1.024 173 S CB -0.096 63.153 63.200 0.082 0.000 0.861 173 S HN 0.007 8.301 8.310 -0.012 0.008 0.456 174 F N 0.596 120.529 119.950 -0.029 0.000 2.343 174 F HA 0.004 4.548 4.527 0.027 0.000 0.286 174 F C 0.973 176.734 175.800 -0.066 0.000 1.057 174 F CA 2.438 60.416 58.000 -0.036 0.000 1.365 174 F CB 0.591 39.538 39.000 -0.089 0.000 1.114 174 F HN -0.903 7.402 8.300 0.178 0.102 0.545 175 V N 0.879 120.858 119.914 0.108 0.000 2.239 175 V HA -0.458 3.595 4.120 -0.110 0.000 0.242 175 V C 1.500 177.574 176.094 -0.034 0.000 1.038 175 V CA 4.354 66.639 62.300 -0.024 0.000 1.002 175 V CB -0.056 31.741 31.823 -0.044 0.000 0.641 175 V HN 0.746 8.904 8.190 0.137 0.114 0.449 176 H N -0.049 118.981 119.070 -0.067 0.000 2.431 176 H HA -0.450 4.085 4.556 -0.036 0.000 0.297 176 H C 1.844 177.152 175.328 -0.033 0.000 1.115 176 H CA 3.716 59.738 56.048 -0.042 0.000 1.277 176 H CB -0.012 29.730 29.762 -0.033 0.000 1.372 176 H HN -0.206 8.146 8.280 0.119 0.000 0.516 177 D N -1.640 118.793 120.400 0.054 0.000 2.144 177 D HA -0.247 4.413 4.640 0.033 0.000 0.200 177 D C 1.770 178.056 176.300 -0.024 0.000 0.978 177 D CA 2.943 56.949 54.000 0.010 0.000 0.833 177 D CB 0.089 40.898 40.800 0.016 0.000 0.961 177 D HN -0.367 8.044 8.370 0.087 0.011 0.470 178 c N -1.206 117.312 118.600 -0.136 0.000 2.410 178 c HA -0.158 4.427 4.570 -0.081 -0.063 0.281 178 c C 2.073 176.170 174.090 0.010 0.000 1.318 178 c CA 1.904 58.142 56.329 -0.152 0.000 1.776 178 c CB -1.567 40.737 42.510 -0.343 0.000 1.942 178 c HN -0.181 7.719 8.230 -0.196 0.212 0.508 179 V N -1.558 118.330 119.914 -0.043 0.000 2.992 179 V HA -0.186 3.961 4.120 0.044 0.000 0.250 179 V C 0.615 176.690 176.094 -0.032 0.000 1.090 179 V CA 2.612 64.894 62.300 -0.031 0.000 1.101 179 V CB 0.245 32.002 31.823 -0.111 0.000 0.743 179 V HN -0.310 7.687 8.190 -0.097 0.135 0.468 180 N N 0.036 118.691 118.700 -0.075 0.000 2.635 180 N HA -0.278 4.430 4.740 -0.053 0.000 0.191 180 N C 0.567 176.092 175.510 0.026 0.000 1.155 180 N CA 2.910 55.938 53.050 -0.037 0.000 0.927 180 N CB 0.115 38.584 38.487 -0.030 0.000 0.976 180 N HN -0.422 7.790 8.380 -0.114 0.100 0.448 181 I N -2.217 118.404 120.570 0.085 0.000 2.729 181 I HA -0.041 4.161 4.170 0.052 0.000 0.256 181 I C 1.675 177.895 176.117 0.171 0.000 1.115 181 I CA 2.384 63.760 61.300 0.126 0.000 1.446 181 I CB -0.809 37.359 38.000 0.279 0.000 1.176 181 I HN -0.509 7.644 8.210 0.089 0.110 0.446 182 T N 3.835 118.549 114.554 0.267 0.000 2.701 182 T HA -0.229 4.560 4.350 0.730 0.000 0.263 182 T C 1.643 176.498 174.700 0.259 0.000 1.040 182 T CA 5.377 67.713 62.100 0.393 0.000 1.147 182 T CB 0.097 69.112 68.868 0.244 0.000 0.865 182 T HN -0.556 7.687 8.240 0.198 0.116 0.426 183 V N -4.412 115.586 119.914 0.140 0.000 3.383 183 V HA -0.125 4.080 4.120 0.141 0.000 0.272 183 V C -0.268 175.883 176.094 0.095 0.000 1.181 183 V CA 2.257 64.620 62.300 0.105 0.000 1.171 183 V CB -0.357 31.485 31.823 0.031 0.000 0.800 183 V HN 0.247 8.381 8.190 0.100 0.117 0.515 184 K N -0.881 119.572 120.400 0.088 0.000 2.159 184 K HA 0.040 4.379 4.320 0.031 0.000 0.210 184 K C 2.115 178.729 176.600 0.023 0.000 1.026 184 K CA 0.997 57.308 56.287 0.039 0.000 0.959 184 K CB -0.331 32.173 32.500 0.007 0.000 0.890 184 K HN -0.761 7.421 8.250 0.109 0.134 0.459 185 Q N -2.231 117.575 119.800 0.010 0.000 2.268 185 Q HA -0.298 3.950 4.340 -0.154 0.000 0.210 185 Q C 2.102 178.023 176.000 -0.131 0.000 0.988 185 Q CA 2.748 58.490 55.803 -0.102 0.000 0.883 185 Q CB -0.175 28.422 28.738 -0.235 0.000 0.911 185 Q HN 0.009 8.304 8.270 0.040 0.000 0.430 186 H N -2.539 116.560 119.070 0.050 0.000 2.300 186 H HA 0.129 4.675 4.556 -0.016 0.000 0.322 186 H C 1.923 177.218 175.328 -0.054 0.000 1.088 186 H CA 2.082 58.133 56.048 0.003 0.000 1.532 186 H CB 1.576 31.354 29.762 0.026 0.000 1.488 186 H HN -0.201 8.203 8.280 0.252 0.027 0.607 187 T N 0.971 115.597 114.554 0.120 0.000 2.883 187 T HA -0.330 4.053 4.350 -0.030 -0.052 0.266 187 T C 1.559 176.168 174.700 -0.151 0.000 1.103 187 T CA 4.194 66.290 62.100 -0.005 0.000 1.125 187 T CB -0.094 68.820 68.868 0.076 0.000 0.819 187 T HN 0.319 8.690 8.240 0.218 0.000 0.536 188 V N -7.647 112.209 119.914 -0.096 0.000 3.621 188 V HA 0.233 4.265 4.120 -0.146 0.000 0.285 188 V C 0.042 176.070 176.094 -0.111 0.000 1.346 188 V CA 0.522 62.757 62.300 -0.109 0.000 1.104 188 V CB 0.683 32.468 31.823 -0.064 0.000 0.913 188 V HN -0.390 7.660 8.190 -0.053 0.108 0.432 189 T N 0.246 114.729 114.554 -0.118 0.000 3.100 189 T HA 0.351 4.639 4.350 -0.103 0.000 0.255 189 T C 0.618 175.246 174.700 -0.120 0.000 0.893 189 T CA 1.626 63.658 62.100 -0.113 0.000 0.882 189 T CB 2.049 70.851 68.868 -0.111 0.000 1.266 189 T HN 0.277 8.277 8.240 -0.111 0.173 0.528 190 T N 4.739 119.222 114.554 -0.117 0.000 2.937 190 T HA -0.108 4.168 4.350 -0.124 0.000 0.260 190 T C 1.236 175.811 174.700 -0.208 0.000 1.051 190 T CA 4.061 66.088 62.100 -0.122 0.000 1.141 190 T CB 0.369 69.239 68.868 0.004 0.000 0.879 190 T HN 0.583 8.646 8.240 -0.103 0.115 0.459 191 T N 0.787 115.201 114.554 -0.234 0.000 3.054 191 T HA 0.054 4.184 4.350 -0.367 0.000 0.259 191 T C 0.043 174.569 174.700 -0.291 0.000 1.092 191 T CA 3.866 65.769 62.100 -0.328 0.000 1.121 191 T CB 0.530 69.162 68.868 -0.392 0.000 0.912 191 T HN -0.675 7.343 8.240 -0.192 0.107 0.489 192 T N -3.487 110.925 114.554 -0.236 0.000 3.169 192 T HA 0.045 4.295 4.350 -0.167 0.000 0.250 192 T C -0.234 174.407 174.700 -0.099 0.000 1.111 192 T CA 0.140 62.142 62.100 -0.164 0.000 1.010 192 T CB -0.556 68.230 68.868 -0.136 0.000 0.984 192 T HN 0.222 8.197 8.240 -0.214 0.136 0.537 193 K N -1.774 118.562 120.400 -0.106 0.000 2.476 193 K HA 0.013 4.299 4.320 -0.057 0.000 0.196 193 K C 0.422 176.992 176.600 -0.050 0.000 1.025 193 K CA -0.725 55.519 56.287 -0.072 0.000 1.138 193 K CB -1.461 30.992 32.500 -0.079 0.000 0.860 193 K HN -0.751 7.329 8.250 -0.141 0.086 0.515 194 G N -1.511 107.261 108.800 -0.046 0.000 2.337 194 G HA2 -0.310 3.655 3.960 0.008 0.000 0.134 194 G HA3 -0.310 3.647 3.960 -0.006 0.000 0.134 194 G C -1.088 173.809 174.900 -0.006 0.000 1.052 194 G CA -0.360 44.734 45.100 -0.011 0.000 0.737 194 G HN -0.632 7.509 8.290 -0.066 0.110 0.485 195 E N -0.079 120.107 120.200 -0.023 0.000 2.227 195 E HA 0.138 4.488 4.350 0.000 0.000 0.268 195 E C -0.789 175.885 176.600 0.123 0.000 0.990 195 E CA -1.697 54.703 56.400 -0.000 0.000 0.856 195 E CB 2.316 31.953 29.700 -0.106 0.000 1.159 195 E HN -0.351 7.976 8.360 -0.056 0.000 0.401 196 N N 2.513 121.307 118.700 0.157 0.000 2.527 196 N HA 0.193 5.090 4.740 0.262 0.000 0.236 196 N C -1.171 174.524 175.510 0.308 0.000 0.999 196 N CA -0.456 52.731 53.050 0.228 0.000 0.935 196 N CB 0.689 39.283 38.487 0.178 0.000 1.132 196 N HN 0.235 8.678 8.380 0.105 0.000 0.511 197 F N 3.370 123.370 119.950 0.083 0.000 2.347 197 F HA 0.397 5.095 4.527 0.058 -0.135 0.366 197 F C -1.455 174.365 175.800 0.034 0.000 1.107 197 F CA -2.923 55.124 58.000 0.079 0.000 1.058 197 F CB 0.213 39.305 39.000 0.153 0.000 1.236 197 F HN -0.062 8.704 8.300 0.778 0.000 0.456 198 T N 4.147 118.680 114.554 -0.036 0.000 2.923 198 T HA 0.104 4.322 4.350 -0.220 0.000 0.281 198 T C 1.017 175.658 174.700 -0.098 0.000 0.995 198 T CA -2.000 60.045 62.100 -0.091 0.000 0.985 198 T CB 2.497 71.400 68.868 0.057 0.000 1.114 198 T HN 0.444 9.143 8.240 0.052 -0.428 0.548 199 E N 2.829 122.976 120.200 -0.090 0.000 2.136 199 E HA -0.374 3.917 4.350 -0.099 0.000 0.202 199 E C 1.315 177.888 176.600 -0.045 0.000 1.019 199 E CA 4.029 60.386 56.400 -0.071 0.000 0.819 199 E CB -0.027 29.645 29.700 -0.048 0.000 0.739 199 E HN 0.570 8.877 8.360 -0.087 0.000 0.458 200 T N -2.019 112.544 114.554 0.014 0.000 2.915 200 T HA -0.274 4.062 4.350 -0.023 0.000 0.269 200 T C 0.994 175.699 174.700 0.008 0.000 1.071 200 T CA 3.608 65.733 62.100 0.042 0.000 1.132 200 T CB -0.427 68.521 68.868 0.133 0.000 0.878 200 T HN -0.032 8.233 8.240 0.044 0.001 0.479 201 D N -0.111 120.252 120.400 -0.062 0.000 2.371 201 D HA -0.072 4.291 4.640 -0.462 0.000 0.221 201 D C 0.871 176.886 176.300 -0.474 0.000 0.986 201 D CA 2.561 56.363 54.000 -0.330 0.000 0.899 201 D CB -0.048 40.623 40.800 -0.215 0.000 0.902 201 D HN 0.064 8.268 8.370 0.006 0.171 0.530 202 I N -2.187 118.230 120.570 -0.254 0.000 2.685 202 I HA 0.045 4.036 4.170 -0.299 0.000 0.251 202 I C 1.216 177.228 176.117 -0.175 0.000 1.102 202 I CA 0.609 61.779 61.300 -0.216 0.000 1.442 202 I CB 0.033 37.976 38.000 -0.096 0.000 1.194 202 I HN -0.641 7.267 8.210 -0.157 0.208 0.448 203 K N 1.066 121.398 120.400 -0.112 0.000 2.001 203 K HA -0.222 4.078 4.320 -0.034 0.000 0.214 203 K C 2.485 179.061 176.600 -0.040 0.000 1.050 203 K CA 3.290 59.541 56.287 -0.061 0.000 0.934 203 K CB -0.340 32.125 32.500 -0.058 0.000 0.718 203 K HN -0.761 7.425 8.250 -0.106 0.000 0.443 204 I N -3.098 117.435 120.570 -0.061 0.000 2.113 204 I HA -0.634 3.661 4.170 0.207 0.000 0.242 204 I C 2.091 178.253 176.117 0.076 0.000 1.057 204 I CA 3.205 64.547 61.300 0.069 0.000 1.314 204 I CB -0.848 37.200 38.000 0.079 0.000 1.022 204 I HN -0.677 7.464 8.210 -0.115 0.000 0.408 205 M N 1.889 121.451 119.600 -0.064 0.000 2.064 205 M HA -0.385 4.229 4.480 0.077 -0.087 0.260 205 M C 2.019 178.311 176.300 -0.013 0.000 1.073 205 M CA 3.601 58.882 55.300 -0.031 0.000 1.124 205 M CB -0.031 32.465 32.600 -0.172 0.000 1.326 205 M HN -0.808 7.358 8.290 -0.208 -0.001 0.410 206 E N -0.157 120.010 120.200 -0.054 0.000 2.070 206 E HA -0.521 3.789 4.350 -0.066 0.000 0.197 206 E C 2.457 179.046 176.600 -0.019 0.000 1.004 206 E CA 3.457 59.824 56.400 -0.055 0.000 0.805 206 E CB -0.380 29.275 29.700 -0.074 0.000 0.744 206 E HN 0.264 8.566 8.360 -0.097 0.000 0.451 207 R N -1.172 119.339 120.500 0.018 0.000 2.120 207 R HA -0.164 4.410 4.340 0.047 -0.206 0.234 207 R C 2.564 178.871 176.300 0.013 0.000 1.123 207 R CA 2.503 58.630 56.100 0.045 0.000 0.975 207 R CB -0.788 29.577 30.300 0.108 0.000 0.866 207 R HN 0.738 8.881 8.270 0.016 0.137 0.446 208 V N 1.185 121.111 119.914 0.019 0.000 2.302 208 V HA -0.272 3.809 4.120 -0.066 0.000 0.243 208 V C 1.876 177.969 176.094 -0.001 0.000 1.036 208 V CA 4.324 66.620 62.300 -0.006 0.000 1.020 208 V CB -0.089 31.773 31.823 0.065 0.000 0.657 208 V HN -0.129 7.973 8.190 0.047 0.116 0.453 209 V N 0.985 120.905 119.914 0.010 0.000 2.427 209 V HA -0.442 3.679 4.120 0.002 0.000 0.248 209 V C 1.794 177.880 176.094 -0.013 0.000 1.051 209 V CA 3.999 66.299 62.300 -0.000 0.000 1.048 209 V CB -0.478 31.346 31.823 0.003 0.000 0.666 209 V HN 0.469 8.562 8.190 0.020 0.109 0.456 210 E N -0.056 120.131 120.200 -0.021 0.000 2.031 210 E HA -0.342 3.985 4.350 -0.039 0.000 0.193 210 E C 1.650 178.242 176.600 -0.012 0.000 0.994 210 E CA 3.420 59.808 56.400 -0.021 0.000 0.800 210 E CB -0.299 29.403 29.700 0.005 0.000 0.752 210 E HN 0.690 8.912 8.360 -0.019 0.127 0.447 211 Q N -2.228 117.564 119.800 -0.013 0.000 2.311 211 Q HA -0.150 4.181 4.340 -0.016 0.000 0.203 211 Q C 2.364 178.353 176.000 -0.020 0.000 0.954 211 Q CA 2.363 58.153 55.803 -0.021 0.000 0.885 211 Q CB -0.492 28.224 28.738 -0.037 0.000 0.963 211 Q HN -0.578 7.683 8.270 -0.015 0.000 0.471 212 M N 1.736 121.326 119.600 -0.016 0.000 2.132 212 M HA -0.181 4.300 4.480 0.001 0.000 0.263 212 M C 1.479 177.784 176.300 0.010 0.000 1.065 212 M CA 2.468 57.768 55.300 0.000 0.000 1.122 212 M CB -0.333 32.270 32.600 0.005 0.000 1.365 212 M HN -0.092 8.175 8.290 -0.018 0.012 0.411 213 c N 0.580 119.173 118.600 -0.012 0.000 2.425 213 c HA -0.351 4.196 4.570 -0.038 0.000 0.277 213 c C 2.593 176.627 174.090 -0.095 0.000 1.280 213 c CA 3.744 60.028 56.329 -0.074 0.000 1.744 213 c CB -1.786 40.661 42.510 -0.104 0.000 1.989 213 c HN 0.222 8.258 8.230 -0.014 0.186 0.491 214 V N 0.904 120.794 119.914 -0.040 0.000 2.261 214 V HA -0.521 3.582 4.120 -0.029 0.000 0.246 214 V C 2.038 178.165 176.094 0.056 0.000 1.047 214 V CA 4.441 66.734 62.300 -0.011 0.000 1.015 214 V CB -0.865 30.939 31.823 -0.031 0.000 0.642 214 V HN 0.300 8.283 8.190 -0.035 0.186 0.446 215 T N 2.486 117.058 114.554 0.030 0.000 2.699 215 T HA -0.513 3.863 4.350 0.043 0.000 0.268 215 T C 2.303 177.039 174.700 0.060 0.000 1.036 215 T CA 4.864 66.989 62.100 0.041 0.000 1.147 215 T CB -0.240 68.641 68.868 0.022 0.000 0.862 215 T HN 0.349 8.468 8.240 0.009 0.127 0.446 216 Q N -0.916 118.922 119.800 0.064 0.000 2.436 216 Q HA -0.187 4.218 4.340 0.109 0.000 0.209 216 Q C 1.755 177.808 176.000 0.089 0.000 0.965 216 Q CA 1.670 57.541 55.803 0.112 0.000 0.910 216 Q CB -0.578 28.289 28.738 0.216 0.000 0.980 216 Q HN 0.784 8.889 8.270 0.045 0.191 0.491 217 Y N 1.992 122.222 120.300 -0.117 0.000 2.153 217 Y HA -0.362 4.070 4.550 -0.197 0.000 0.289 217 Y C 1.208 177.071 175.900 -0.062 0.000 1.127 217 Y CA 3.807 61.818 58.100 -0.148 0.000 1.131 217 Y CB 0.192 38.551 38.460 -0.169 0.000 0.995 217 Y HN -0.504 7.642 8.280 0.105 0.197 0.505 218 Q N -2.674 117.156 119.800 0.050 0.000 2.291 218 Q HA -0.407 3.826 4.340 -0.179 0.000 0.205 218 Q C 2.509 178.477 176.000 -0.054 0.000 0.970 218 Q CA 2.792 58.572 55.803 -0.039 0.000 0.876 218 Q CB -0.652 28.126 28.738 0.067 0.000 0.935 218 Q HN -0.068 8.332 8.270 0.217 0.000 0.455 219 Q N 0.488 120.284 119.800 -0.007 0.000 2.096 219 Q HA -0.272 4.077 4.340 0.015 0.000 0.197 219 Q C 2.372 178.378 176.000 0.009 0.000 0.964 219 Q CA 3.042 58.855 55.803 0.016 0.000 0.838 219 Q CB -0.073 28.694 28.738 0.049 0.000 0.906 219 Q HN -0.098 8.079 8.270 0.024 0.107 0.444 220 E N 0.021 120.224 120.200 0.005 0.000 2.072 220 E HA -0.250 4.126 4.350 0.043 0.000 0.191 220 E C 2.441 178.997 176.600 -0.074 0.000 0.985 220 E CA 2.250 58.656 56.400 0.010 0.000 0.801 220 E CB -0.640 29.121 29.700 0.100 0.000 0.750 220 E HN 0.131 8.297 8.360 0.015 0.202 0.452 221 S N 0.266 115.844 115.700 -0.202 0.000 2.383 221 S HA -0.225 4.119 4.470 -0.209 0.000 0.229 221 S C 1.547 176.100 174.600 -0.078 0.000 1.030 221 S CA 3.437 61.506 58.200 -0.219 0.000 1.002 221 S CB -0.074 62.903 63.200 -0.372 0.000 0.829 221 S HN 0.354 8.381 8.310 -0.281 0.115 0.467 222 Q N -1.431 118.349 119.800 -0.034 0.000 2.392 222 Q HA 0.005 4.409 4.340 0.106 0.000 0.203 222 Q C 0.778 176.844 176.000 0.109 0.000 0.917 222 Q CA 0.741 56.584 55.803 0.066 0.000 0.939 222 Q CB 0.221 28.988 28.738 0.048 0.000 1.063 222 Q HN -0.473 7.661 8.270 -0.057 0.101 0.516 223 A N -1.078 121.771 122.820 0.048 0.000 1.968 223 A HA -0.117 4.228 4.320 0.042 0.000 0.217 223 A C 1.407 179.014 177.584 0.039 0.000 1.169 223 A CA 2.326 54.387 52.037 0.039 0.000 0.638 223 A CB -0.249 18.766 19.000 0.026 0.000 0.812 223 A HN 0.108 8.017 8.150 0.016 0.251 0.446 224 A N -2.420 120.425 122.820 0.041 0.000 2.239 224 A HA -0.176 4.163 4.320 0.031 0.000 0.209 224 A C -0.031 177.620 177.584 0.112 0.000 1.171 224 A CA 2.465 54.530 52.037 0.048 0.000 0.768 224 A CB -0.771 18.243 19.000 0.024 0.000 0.790 224 A HN -0.001 8.081 8.150 0.022 0.082 0.478 225 Y N -3.296 116.987 120.300 -0.029 0.000 2.478 225 Y HA 0.052 4.589 4.550 -0.022 0.000 0.261 225 Y C 0.139 176.030 175.900 -0.016 0.000 1.127 225 Y CA 0.776 58.862 58.100 -0.023 0.000 1.288 225 Y CB 0.149 38.594 38.460 -0.024 0.000 1.084 225 Y HN -0.261 7.963 8.280 0.180 0.164 0.530 226 Q N -0.911 118.864 119.800 -0.041 0.000 2.274 226 Q HA -0.063 4.166 4.340 -0.184 0.000 0.198 226 Q C 1.503 177.452 176.000 -0.085 0.000 0.955 226 Q CA 1.570 57.314 55.803 -0.098 0.000 0.859 226 Q CB 0.694 29.413 28.738 -0.031 0.000 0.956 226 Q HN -0.364 7.720 8.270 0.039 0.210 0.516 227 R N -3.076 117.400 120.500 -0.040 0.000 2.276 227 R HA 0.071 4.388 4.340 -0.038 0.000 0.196 227 R C -0.124 176.159 176.300 -0.029 0.000 0.961 227 R CA 0.216 56.298 56.100 -0.030 0.000 1.024 227 R CB 0.452 30.745 30.300 -0.011 0.000 0.940 227 R HN 0.360 8.515 8.270 -0.017 0.106 0.480 228 A N 0.000 122.804 122.820 -0.026 0.000 2.254 228 A HA 0.000 4.313 4.320 -0.012 0.000 0.244 228 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 228 A CB 0.000 19.011 19.000 0.018 0.000 0.831 228 A HN 0.000 8.087 8.150 -0.027 0.046 0.486