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 2fj3_1_A DATA FIRST_RESID 124 DATA SEQUENCE LGGYMLGSAM SRPLIHFGND YEDRYYRENM YRYPNQVYYR PVDQYSNQNS DATA SEQUENCE FVHDcVNITV KQHTVTTTTK GENFTETDIK IMERVVEQMc ITQYQQESQA 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 3.377 4.340 -1.605 0.000 0.249 124 L C 0.000 176.615 176.870 -0.425 0.000 1.165 124 L CA 0.000 54.317 54.840 -0.871 0.000 0.813 124 L CB 0.000 41.669 42.059 -0.650 0.000 0.961 125 G N -0.240 108.374 108.800 -0.310 0.000 2.462 125 G HA2 -0.105 3.766 3.960 -0.148 0.000 0.220 125 G HA3 -0.105 3.776 3.960 -0.131 0.000 0.220 125 G C 0.637 175.487 174.900 -0.084 0.000 1.121 125 G CA 1.828 46.831 45.100 -0.161 0.000 0.758 125 G HN 0.463 8.550 8.290 -0.339 0.000 0.559 126 G N -1.265 107.489 108.800 -0.077 0.000 2.446 126 G HA2 -0.015 3.976 3.960 0.051 0.000 0.202 126 G HA3 -0.015 3.988 3.960 0.071 0.000 0.202 126 G C -1.010 174.001 174.900 0.184 0.000 1.842 126 G CA -0.317 44.814 45.100 0.050 0.000 0.703 126 G HN -0.547 7.614 8.290 -0.178 0.023 0.731 127 Y N -2.881 117.459 120.300 0.066 0.000 2.542 127 Y HA -0.307 4.286 4.550 0.073 0.000 0.386 127 Y C -1.115 174.797 175.900 0.020 0.000 1.680 127 Y CA 0.051 58.196 58.100 0.075 0.000 1.417 127 Y CB 0.103 38.651 38.460 0.147 0.000 2.030 127 Y HN -0.389 8.116 8.280 0.375 0.000 0.270 128 M N -0.506 119.133 119.600 0.065 0.000 2.035 128 M HA 0.302 4.772 4.480 -0.017 0.000 0.286 128 M C -1.395 174.769 176.300 -0.227 0.000 0.907 128 M CA -0.961 54.284 55.300 -0.092 0.000 0.935 128 M CB 1.399 33.908 32.600 -0.151 0.000 1.557 128 M HN 0.566 8.701 8.290 -0.014 0.147 0.426 129 L N 7.660 128.805 121.223 -0.130 0.000 2.660 129 L HA -0.043 4.316 4.340 -0.248 -0.168 0.272 129 L C 0.862 177.584 176.870 -0.246 0.000 1.194 129 L CA 0.585 55.302 54.840 -0.206 0.000 0.945 129 L CB 0.539 42.494 42.059 -0.174 0.000 1.212 129 L HN 0.713 8.910 8.230 -0.056 0.000 0.490 130 G N 6.144 114.774 108.800 -0.284 0.000 2.843 130 G HA2 -0.221 3.496 3.960 -0.405 0.000 0.275 130 G HA3 -0.221 3.811 3.960 0.120 0.000 0.275 130 G C -0.870 174.014 174.900 -0.026 0.000 0.709 130 G CA 0.444 45.436 45.100 -0.180 0.000 2.089 130 G HN 1.041 9.052 8.290 -0.255 0.127 0.571 131 S N 1.412 117.074 115.700 -0.063 0.000 3.381 131 S HA -0.441 4.009 4.470 -0.033 0.000 0.636 131 S C -2.118 172.462 174.600 -0.033 0.000 2.614 131 S CA 1.098 59.283 58.200 -0.025 0.000 2.810 131 S CB 0.167 63.380 63.200 0.020 0.000 0.331 131 S HN 0.456 8.644 8.310 -0.116 0.052 1.788 132 A N -0.972 121.840 122.820 -0.014 0.000 2.745 132 A HA 0.420 4.839 4.320 -0.031 -0.118 0.301 132 A C 0.119 177.705 177.584 0.004 0.000 1.188 132 A CA -0.457 51.570 52.037 -0.016 0.000 0.746 132 A CB 1.038 20.027 19.000 -0.018 0.000 1.207 132 A HN 0.073 8.222 8.150 -0.003 0.000 0.432 133 M N 1.510 121.116 119.600 0.010 0.000 2.659 133 M HA -0.009 4.486 4.480 0.025 0.000 0.243 133 M C -0.300 176.018 176.300 0.029 0.000 1.111 133 M CA 0.074 55.388 55.300 0.023 0.000 1.070 133 M CB -0.191 32.426 32.600 0.028 0.000 1.525 133 M HN 0.659 8.951 8.290 0.003 0.000 0.517 134 S N -4.596 111.120 115.700 0.027 0.000 3.358 134 S HA -0.396 4.182 4.470 0.036 -0.087 0.309 134 S C -0.284 174.347 174.600 0.052 0.000 1.247 134 S CA 1.486 59.708 58.200 0.037 0.000 0.961 134 S CB -1.124 62.097 63.200 0.035 0.000 1.074 134 S HN -0.328 8.136 8.310 0.016 -0.145 0.625 135 R N -2.138 118.398 120.500 0.059 0.000 1.331 135 R HA -0.243 4.154 4.340 0.096 0.000 0.415 135 R C -2.185 174.166 176.300 0.085 0.000 1.317 135 R CA 0.416 56.572 56.100 0.093 0.000 1.070 135 R CB -0.928 29.445 30.300 0.121 0.000 3.226 135 R HN -0.667 7.575 8.270 0.046 0.056 0.497 136 P HA -0.006 4.443 4.420 0.049 0.000 0.253 136 P C -1.668 175.660 177.300 0.046 0.000 1.260 136 P CA -0.358 62.766 63.100 0.040 0.000 0.800 136 P CB 0.807 32.511 31.700 0.005 0.000 1.162 137 L N -4.934 116.340 121.223 0.084 0.000 2.912 137 L HA -0.354 4.189 4.340 0.337 0.000 0.582 137 L C -0.100 176.493 176.870 -0.462 0.000 1.001 137 L CA 0.308 55.208 54.840 0.100 0.000 1.305 137 L CB -2.063 40.153 42.059 0.263 0.000 1.620 137 L HN -0.178 7.989 8.230 0.131 0.141 0.785 138 I N 0.296 120.369 120.570 -0.828 0.000 3.462 138 I HA -0.068 3.442 4.170 -1.101 0.000 0.290 138 I C -1.075 173.938 176.117 -1.840 0.000 1.236 138 I CA -0.950 59.537 61.300 -1.355 0.000 1.418 138 I CB 0.189 37.466 38.000 -1.205 0.000 1.102 138 I HN -0.041 7.836 8.210 -0.554 0.000 0.441 139 H N -4.034 114.595 119.070 -0.735 0.000 2.716 139 H HA -0.330 4.420 4.556 0.099 -0.135 0.269 139 H C -0.375 174.638 175.328 -0.524 0.000 0.733 139 H CA 0.307 56.175 56.048 -0.300 0.000 0.859 139 H CB -2.709 27.004 29.762 -0.082 0.000 1.458 139 H HN -0.806 6.881 8.280 -0.988 0.000 0.272 140 F N 4.312 124.326 119.950 0.107 0.000 2.721 140 F HA 0.040 4.595 4.527 0.047 0.000 0.301 140 F C 1.250 177.117 175.800 0.111 0.000 1.096 140 F CA 0.431 58.479 58.000 0.079 0.000 1.308 140 F CB 0.877 39.918 39.000 0.067 0.000 1.086 140 F HN 0.469 9.312 8.300 0.314 -0.354 0.587 141 G N -0.686 108.275 108.800 0.268 0.000 2.221 141 G HA2 -0.461 3.599 3.960 0.166 0.000 0.265 141 G HA3 -0.461 3.586 3.960 0.145 0.000 0.265 141 G C -1.200 173.815 174.900 0.191 0.000 1.041 141 G CA 0.240 45.454 45.100 0.189 0.000 0.807 141 G HN -0.216 8.351 8.290 0.285 -0.106 0.502 142 N N -1.057 117.790 118.700 0.245 0.000 2.563 142 N HA 0.088 4.924 4.740 0.160 0.000 0.288 142 N C -1.089 174.522 175.510 0.168 0.000 1.246 142 N CA -1.501 51.669 53.050 0.199 0.000 0.946 142 N CB 2.211 40.825 38.487 0.213 0.000 1.213 142 N HN -0.773 8.020 8.380 0.315 -0.224 0.578 143 D N -0.981 119.508 120.400 0.149 0.000 2.527 143 D HA -0.069 4.642 4.640 0.118 0.000 0.249 143 D C 0.945 177.344 176.300 0.166 0.000 1.029 143 D CA 2.585 56.667 54.000 0.137 0.000 0.951 143 D CB 0.452 41.321 40.800 0.115 0.000 1.093 143 D HN 0.160 8.618 8.370 0.147 0.000 0.464 144 Y N -0.406 119.898 120.300 0.007 0.000 2.353 144 Y HA -0.057 4.417 4.550 -0.127 0.000 0.294 144 Y C 1.136 177.029 175.900 -0.012 0.000 1.135 144 Y CA 2.378 60.434 58.100 -0.074 0.000 1.176 144 Y CB 0.928 39.326 38.460 -0.102 0.000 1.124 144 Y HN -0.148 8.277 8.280 0.242 0.000 0.537 145 E N -0.598 119.697 120.200 0.159 0.000 2.150 145 E HA -0.438 4.109 4.350 0.329 0.000 0.193 145 E C 1.789 178.470 176.600 0.134 0.000 0.985 145 E CA 3.277 59.767 56.400 0.149 0.000 0.814 145 E CB -0.772 28.944 29.700 0.028 0.000 0.752 145 E HN 0.331 8.819 8.360 0.213 0.000 0.466 146 D N -0.390 120.149 120.400 0.232 0.000 2.078 146 D HA -0.221 4.939 4.640 0.867 0.000 0.193 146 D C 1.993 178.476 176.300 0.304 0.000 0.990 146 D CA 3.631 57.914 54.000 0.473 0.000 0.827 146 D CB -0.065 40.963 40.800 0.379 0.000 0.975 146 D HN 0.069 8.547 8.370 0.197 0.010 0.451 147 R N -0.388 120.164 120.500 0.087 0.000 2.103 147 R HA -0.366 3.934 4.340 -0.066 0.000 0.242 147 R C 2.160 178.409 176.300 -0.084 0.000 1.142 147 R CA 2.626 58.687 56.100 -0.065 0.000 0.960 147 R CB -0.831 29.387 30.300 -0.137 0.000 0.858 147 R HN -0.746 7.579 8.270 0.092 0.000 0.439 148 Y N -0.882 119.325 120.300 -0.155 0.000 2.053 148 Y HA -0.351 4.296 4.550 -0.171 -0.200 0.277 148 Y C 2.509 178.443 175.900 0.057 0.000 1.159 148 Y CA 2.304 60.334 58.100 -0.117 0.000 1.125 148 Y CB -0.734 37.641 38.460 -0.143 0.000 0.969 148 Y HN 0.529 8.541 8.280 -0.124 0.193 0.492 149 Y N -0.680 119.759 120.300 0.233 0.000 2.207 149 Y HA -0.483 4.197 4.550 0.218 0.000 0.287 149 Y C 1.274 177.297 175.900 0.205 0.000 1.156 149 Y CA 2.792 61.039 58.100 0.245 0.000 1.182 149 Y CB -0.329 38.391 38.460 0.433 0.000 0.979 149 Y HN -0.229 8.310 8.280 0.431 0.000 0.521 150 R N -1.068 119.094 120.500 -0.564 0.000 2.189 150 R HA -0.244 3.512 4.340 -0.972 0.000 0.218 150 R C 1.517 177.695 176.300 -0.204 0.000 1.074 150 R CA 2.274 58.006 56.100 -0.613 0.000 0.991 150 R CB -0.198 29.857 30.300 -0.409 0.000 0.883 150 R HN 0.200 8.083 8.270 -0.268 0.227 0.457 151 E N -2.943 117.223 120.200 -0.057 0.000 2.307 151 E HA -0.009 4.348 4.350 0.011 0.000 0.195 151 E C 1.315 178.003 176.600 0.147 0.000 0.975 151 E CA 0.705 57.127 56.400 0.037 0.000 0.878 151 E CB 0.124 29.841 29.700 0.029 0.000 0.845 151 E HN 0.126 8.323 8.360 -0.027 0.146 0.488 152 N N 0.304 119.137 118.700 0.221 0.000 2.609 152 N HA -0.222 4.807 4.740 0.481 0.000 0.190 152 N C 1.197 176.886 175.510 0.299 0.000 1.157 152 N CA 2.163 55.461 53.050 0.413 0.000 0.918 152 N CB -0.246 38.544 38.487 0.506 0.000 0.978 152 N HN 0.412 8.717 8.380 0.188 0.189 0.448 153 M N -0.652 119.052 119.600 0.173 0.000 2.541 153 M HA -0.041 4.526 4.480 0.144 0.000 0.252 153 M C -0.541 175.846 176.300 0.145 0.000 1.125 153 M CA 1.298 56.679 55.300 0.135 0.000 1.091 153 M CB -0.954 31.688 32.600 0.069 0.000 1.420 153 M HN -0.426 7.745 8.290 0.102 0.180 0.486 154 Y N 1.013 121.332 120.300 0.030 0.000 2.439 154 Y HA -0.107 4.458 4.550 0.025 0.000 0.281 154 Y C 1.085 177.000 175.900 0.026 0.000 1.145 154 Y CA 2.814 60.925 58.100 0.020 0.000 1.252 154 Y CB 1.771 40.231 38.460 0.001 0.000 1.271 154 Y HN 0.266 8.503 8.280 0.242 0.188 0.516 155 R N -2.877 117.694 120.500 0.119 0.000 2.080 155 R HA -0.292 3.998 4.340 -0.084 0.000 0.236 155 R C 0.166 176.357 176.300 -0.181 0.000 1.137 155 R CA 3.433 59.461 56.100 -0.120 0.000 0.943 155 R CB -0.290 29.850 30.300 -0.267 0.000 0.846 155 R HN -0.525 7.892 8.270 0.245 0.000 0.431 156 Y N -1.347 119.025 120.300 0.120 0.000 2.334 156 Y HA 0.497 5.060 4.550 0.021 0.000 0.328 156 Y C -1.311 174.498 175.900 -0.152 0.000 1.130 156 Y CA -3.121 54.979 58.100 -0.000 0.000 1.163 156 Y CB -0.232 38.242 38.460 0.022 0.000 1.207 156 Y HN -0.589 7.668 8.280 -0.038 0.000 0.471 157 P HA 0.415 4.860 4.420 -0.165 -0.124 0.304 157 P C -1.348 175.887 177.300 -0.108 0.000 1.310 157 P CA -1.606 61.328 63.100 -0.276 0.000 0.796 157 P CB 2.803 34.142 31.700 -0.602 0.000 1.297 158 N N -3.678 114.974 118.700 -0.079 0.000 2.535 158 N HA 0.110 4.843 4.740 -0.011 0.000 0.294 158 N C -1.864 173.616 175.510 -0.050 0.000 1.408 158 N CA -0.502 52.531 53.050 -0.028 0.000 0.927 158 N CB 0.062 38.557 38.487 0.014 0.000 1.276 158 N HN 0.263 8.588 8.380 -0.092 0.000 0.505 159 Q N -4.551 115.188 119.800 -0.100 0.000 2.527 159 Q HA 0.392 4.818 4.340 -0.048 -0.114 0.280 159 Q C -2.597 173.307 176.000 -0.160 0.000 0.977 159 Q CA -1.620 54.117 55.803 -0.110 0.000 0.837 159 Q CB 4.309 32.962 28.738 -0.142 0.000 1.454 159 Q HN -0.621 7.486 8.270 -0.139 0.079 0.387 160 V N -6.893 112.959 119.914 -0.102 0.000 3.126 160 V HA 0.680 4.748 4.120 -0.087 0.000 0.314 160 V C -1.637 174.415 176.094 -0.070 0.000 1.138 160 V CA -3.569 58.714 62.300 -0.029 0.000 1.034 160 V CB 3.032 34.947 31.823 0.154 0.000 1.075 160 V HN -0.175 7.981 8.190 -0.057 0.000 0.442 161 Y N 1.355 121.784 120.300 0.214 0.000 2.417 161 Y HA 0.079 4.742 4.550 0.188 0.000 0.336 161 Y C -1.966 174.120 175.900 0.310 0.000 0.961 161 Y CA -0.058 58.202 58.100 0.267 0.000 1.215 161 Y CB -0.382 38.254 38.460 0.294 0.000 1.120 161 Y HN 0.358 8.846 8.280 0.347 0.000 0.499 162 Y N -1.909 118.407 120.300 0.027 0.000 2.741 162 Y HA 0.341 4.053 4.550 -1.397 0.000 0.339 162 Y C -2.689 173.029 175.900 -0.304 0.000 1.226 162 Y CA -1.209 56.589 58.100 -0.503 0.000 1.072 162 Y CB 2.126 40.384 38.460 -0.335 0.000 1.331 162 Y HN -0.462 7.765 8.280 -0.088 0.000 0.453 163 R N -0.249 120.107 120.500 -0.239 0.000 2.700 163 R HA 0.589 4.837 4.340 -0.153 0.000 0.253 163 R C -2.301 174.088 176.300 0.148 0.000 1.091 163 R CA -2.672 53.391 56.100 -0.062 0.000 1.104 163 R CB 0.124 30.437 30.300 0.022 0.000 1.202 163 R HN 0.287 8.409 8.270 -0.247 0.000 0.532 164 P HA 0.213 4.705 4.420 0.121 0.000 0.293 164 P C -2.103 175.173 177.300 -0.040 0.000 1.313 164 P CA -0.954 62.168 63.100 0.036 0.000 0.787 164 P CB 0.930 32.613 31.700 -0.028 0.000 0.910 165 V N 2.798 122.630 119.914 -0.137 0.000 2.581 165 V HA 0.148 4.041 4.120 -0.378 0.000 0.303 165 V C -1.753 174.062 176.094 -0.464 0.000 1.041 165 V CA -1.927 60.097 62.300 -0.460 0.000 0.907 165 V CB 2.524 33.700 31.823 -1.078 0.000 0.994 165 V HN 0.074 8.257 8.190 -0.011 0.000 0.442 166 D N 4.859 125.023 120.400 -0.392 0.000 4.239 166 D HA 0.123 4.574 4.640 -0.314 0.000 0.242 166 D C -1.411 174.747 176.300 -0.237 0.000 1.453 166 D CA 0.809 54.641 54.000 -0.280 0.000 0.841 166 D CB -0.734 39.965 40.800 -0.169 0.000 1.362 166 D HN 0.306 8.447 8.370 -0.382 0.000 0.855 167 Q N -3.919 115.676 119.800 -0.341 0.000 1.983 167 Q HA 0.179 4.356 4.340 -0.273 0.000 0.204 167 Q C -1.157 174.488 176.000 -0.592 0.000 0.789 167 Q CA 0.169 55.708 55.803 -0.441 0.000 1.007 167 Q CB 0.734 29.142 28.738 -0.549 0.000 1.229 167 Q HN 0.231 8.278 8.270 -0.373 0.000 0.431 168 Y N -0.411 119.868 120.300 -0.035 0.000 2.669 168 Y HA 0.236 4.798 4.550 0.021 0.000 0.335 168 Y C -0.577 175.381 175.900 0.097 0.000 1.116 168 Y CA -1.423 56.701 58.100 0.039 0.000 1.081 168 Y CB 1.670 40.167 38.460 0.062 0.000 1.297 168 Y HN -0.594 7.667 8.280 -0.031 0.000 0.484 169 S N -0.447 115.408 115.700 0.258 0.000 2.517 169 S HA 0.003 4.547 4.470 0.123 0.000 0.228 169 S C -0.406 174.222 174.600 0.046 0.000 1.060 169 S CA 0.684 58.961 58.200 0.128 0.000 0.937 169 S CB 1.096 64.343 63.200 0.078 0.000 0.840 169 S HN 0.076 8.561 8.310 0.291 0.000 0.546 170 N N 2.658 121.373 118.700 0.025 0.000 2.513 170 N HA 0.040 4.720 4.740 -0.101 0.000 0.268 170 N C 0.011 175.380 175.510 -0.235 0.000 1.180 170 N CA 0.513 53.515 53.050 -0.080 0.000 0.948 170 N CB 1.366 39.827 38.487 -0.044 0.000 1.083 170 N HN -0.258 8.168 8.380 0.077 0.000 0.455 171 Q N 4.756 124.321 119.800 -0.392 0.000 2.141 171 Q HA -0.165 3.310 4.340 -1.442 0.000 0.194 171 Q C 1.392 177.215 176.000 -0.296 0.000 0.975 171 Q CA 3.451 58.821 55.803 -0.721 0.000 0.834 171 Q CB 0.510 28.850 28.738 -0.664 0.000 0.916 171 Q HN 0.524 8.633 8.270 -0.269 0.000 0.484 172 N N -1.305 117.295 118.700 -0.167 0.000 2.430 172 N HA -0.291 4.433 4.740 -0.026 0.000 0.186 172 N C 1.517 177.020 175.510 -0.012 0.000 1.032 172 N CA 2.634 55.653 53.050 -0.052 0.000 0.893 172 N CB -0.762 37.704 38.487 -0.036 0.000 0.957 172 N HN 0.065 8.363 8.380 -0.178 -0.025 0.442 173 S N 0.176 115.854 115.700 -0.038 0.000 2.336 173 S HA -0.272 4.183 4.470 -0.025 0.000 0.214 173 S C 1.638 176.251 174.600 0.022 0.000 1.032 173 S CA 2.881 61.071 58.200 -0.016 0.000 1.001 173 S CB 0.100 63.282 63.200 -0.031 0.000 0.953 173 S HN -0.359 8.106 8.310 -0.076 -0.201 0.430 174 F N 1.632 121.526 119.950 -0.094 0.000 2.234 174 F HA -0.153 4.310 4.527 -0.107 0.000 0.299 174 F C 1.245 177.015 175.800 -0.049 0.000 1.087 174 F CA 2.693 60.653 58.000 -0.066 0.000 1.340 174 F CB 0.368 39.388 39.000 0.034 0.000 1.031 174 F HN -0.779 7.620 8.300 0.165 0.000 0.500 175 V N 0.817 120.769 119.914 0.064 0.000 2.231 175 V HA -0.539 3.475 4.120 -0.176 0.000 0.240 175 V C 1.621 177.654 176.094 -0.102 0.000 1.039 175 V CA 4.558 66.820 62.300 -0.064 0.000 0.998 175 V CB -0.096 31.716 31.823 -0.019 0.000 0.639 175 V HN 0.734 8.867 8.190 0.122 0.130 0.451 176 H N -0.860 118.151 119.070 -0.099 0.000 2.460 176 H HA -0.376 4.140 4.556 -0.066 0.000 0.297 176 H C 1.912 177.188 175.328 -0.087 0.000 1.103 176 H CA 3.390 59.390 56.048 -0.079 0.000 1.292 176 H CB -0.164 29.560 29.762 -0.064 0.000 1.376 176 H HN -0.464 7.774 8.280 0.077 0.088 0.531 177 D N -1.220 119.177 120.400 -0.006 0.000 2.117 177 D HA -0.243 4.406 4.640 0.015 0.000 0.198 177 D C 1.744 177.977 176.300 -0.112 0.000 0.982 177 D CA 3.412 57.373 54.000 -0.065 0.000 0.828 177 D CB 0.104 40.823 40.800 -0.135 0.000 0.967 177 D HN -0.324 8.014 8.370 -0.023 0.018 0.464 178 c N -1.601 116.862 118.600 -0.229 0.000 2.419 178 c HA -0.061 4.551 4.570 -0.054 -0.074 0.281 178 c C 2.183 176.288 174.090 0.023 0.000 1.336 178 c CA 1.739 57.995 56.329 -0.122 0.000 1.770 178 c CB -1.716 40.662 42.510 -0.220 0.000 1.929 178 c HN -0.283 7.654 8.230 -0.329 0.096 0.509 179 V N -0.401 119.469 119.914 -0.073 0.000 2.878 179 V HA -0.176 3.986 4.120 0.005 -0.039 0.250 179 V C 0.975 177.036 176.094 -0.055 0.000 1.075 179 V CA 2.700 64.946 62.300 -0.090 0.000 1.096 179 V CB 0.208 31.858 31.823 -0.288 0.000 0.724 179 V HN -0.312 7.661 8.190 -0.136 0.136 0.467 180 N N 0.110 118.790 118.700 -0.032 0.000 2.585 180 N HA -0.209 4.545 4.740 0.023 0.000 0.188 180 N C 1.120 176.649 175.510 0.032 0.000 1.102 180 N CA 2.714 55.778 53.050 0.024 0.000 0.920 180 N CB -0.211 38.310 38.487 0.056 0.000 0.963 180 N HN 0.002 8.149 8.380 -0.048 0.204 0.447 181 I N -2.181 118.425 120.570 0.061 0.000 2.729 181 I HA -0.011 4.167 4.170 0.014 0.000 0.256 181 I C 1.367 177.554 176.117 0.118 0.000 1.115 181 I CA 2.235 63.581 61.300 0.077 0.000 1.446 181 I CB -0.925 37.188 38.000 0.188 0.000 1.176 181 I HN -0.431 7.716 8.210 0.060 0.100 0.446 182 T N 3.426 118.123 114.554 0.238 0.000 2.698 182 T HA -0.290 4.530 4.350 0.783 0.000 0.260 182 T C 1.850 176.713 174.700 0.272 0.000 1.044 182 T CA 5.420 67.761 62.100 0.403 0.000 1.149 182 T CB 0.222 69.242 68.868 0.253 0.000 0.864 182 T HN -0.396 7.738 8.240 0.172 0.209 0.419 183 V N -1.397 118.591 119.914 0.124 0.000 2.688 183 V HA -0.478 3.737 4.120 0.159 0.000 0.256 183 V C 0.947 177.111 176.094 0.116 0.000 1.084 183 V CA 3.453 65.811 62.300 0.096 0.000 1.103 183 V CB -0.298 31.505 31.823 -0.034 0.000 0.688 183 V HN 0.090 8.204 8.190 0.064 0.114 0.480 184 K N -0.667 119.781 120.400 0.080 0.000 1.967 184 K HA -0.287 4.038 4.320 0.009 0.000 0.212 184 K C 3.164 179.775 176.600 0.018 0.000 1.044 184 K CA 2.025 58.328 56.287 0.026 0.000 0.942 184 K CB -1.158 31.338 32.500 -0.008 0.000 0.726 184 K HN -0.754 7.395 8.250 0.084 0.152 0.440 185 Q N -2.313 117.496 119.800 0.015 0.000 2.248 185 Q HA -0.280 3.995 4.340 -0.108 0.000 0.208 185 Q C 2.268 178.230 176.000 -0.063 0.000 0.984 185 Q CA 2.914 58.686 55.803 -0.052 0.000 0.875 185 Q CB -0.514 28.164 28.738 -0.100 0.000 0.910 185 Q HN -0.382 7.901 8.270 0.022 0.000 0.433 186 H N -3.242 115.862 119.070 0.056 0.000 2.551 186 H HA 0.249 4.803 4.556 -0.002 0.000 0.271 186 H C 0.553 175.908 175.328 0.044 0.000 0.984 186 H CA 2.322 58.409 56.048 0.064 0.000 1.164 186 H CB 1.189 31.058 29.762 0.178 0.000 1.437 186 H HN -0.206 8.099 8.280 0.283 0.146 0.550 187 T N -1.380 113.234 114.554 0.100 0.000 3.041 187 T HA 0.286 4.596 4.350 -0.066 0.000 0.276 187 T C 0.531 175.062 174.700 -0.283 0.000 0.948 187 T CA 0.372 62.449 62.100 -0.040 0.000 0.885 187 T CB 0.458 69.360 68.868 0.057 0.000 1.175 187 T HN 0.002 8.112 8.240 0.067 0.171 0.529 188 V N -4.042 115.776 119.914 -0.160 0.000 3.578 188 V HA 0.293 4.297 4.120 -0.193 0.000 0.290 188 V C -0.335 175.687 176.094 -0.119 0.000 1.376 188 V CA 0.342 62.554 62.300 -0.146 0.000 1.083 188 V CB 1.063 32.835 31.823 -0.085 0.000 0.911 188 V HN 0.018 8.149 8.190 -0.098 0.000 0.433 189 T N -0.595 113.880 114.554 -0.131 0.000 3.680 189 T HA 0.196 4.493 4.350 -0.088 0.000 0.299 189 T C 0.860 175.483 174.700 -0.129 0.000 0.922 189 T CA 1.324 63.358 62.100 -0.110 0.000 1.100 189 T CB 1.358 70.165 68.868 -0.101 0.000 1.149 189 T HN -0.504 7.587 8.240 -0.147 0.060 0.507 190 T N 3.575 118.028 114.554 -0.169 0.000 2.929 190 T HA -0.229 4.008 4.350 -0.189 0.000 0.271 190 T C 0.349 174.933 174.700 -0.193 0.000 1.085 190 T CA 4.204 66.180 62.100 -0.207 0.000 1.125 190 T CB 0.116 68.783 68.868 -0.334 0.000 0.874 190 T HN -0.461 7.676 8.240 -0.171 0.000 0.494 191 T N -1.897 112.535 114.554 -0.203 0.000 3.021 191 T HA -0.047 4.167 4.350 -0.227 0.000 0.245 191 T C 0.535 175.177 174.700 -0.098 0.000 1.028 191 T CA 3.652 65.624 62.100 -0.213 0.000 1.139 191 T CB 0.234 68.911 68.868 -0.319 0.000 0.884 191 T HN 0.066 8.155 8.240 -0.199 0.032 0.457 192 T N -3.094 111.398 114.554 -0.103 0.000 3.308 192 T HA -0.132 4.260 4.350 0.070 0.000 0.255 192 T C 0.314 175.015 174.700 0.003 0.000 1.162 192 T CA 1.196 63.292 62.100 -0.006 0.000 1.031 192 T CB -0.823 68.040 68.868 -0.007 0.000 0.973 192 T HN 0.059 8.205 8.240 -0.156 0.000 0.544 193 K N -2.288 118.101 120.400 -0.019 0.000 2.476 193 K HA -0.009 4.308 4.320 -0.005 0.000 0.196 193 K C 0.336 176.946 176.600 0.017 0.000 1.025 193 K CA -0.905 55.377 56.287 -0.009 0.000 1.138 193 K CB -1.618 30.864 32.500 -0.028 0.000 0.860 193 K HN -0.597 7.496 8.250 -0.046 0.130 0.515 194 G N -2.394 106.429 108.800 0.039 0.000 2.157 194 G HA2 -0.289 3.712 3.960 0.067 0.000 0.114 194 G HA3 -0.289 3.699 3.960 0.046 0.000 0.114 194 G C -0.881 174.066 174.900 0.079 0.000 1.041 194 G CA -0.272 44.863 45.100 0.058 0.000 0.714 194 G HN -0.646 7.565 8.290 0.043 0.105 0.492 195 E N 0.263 120.520 120.200 0.095 0.000 2.232 195 E HA 0.146 4.570 4.350 0.124 0.000 0.265 195 E C -1.105 175.633 176.600 0.230 0.000 1.001 195 E CA -1.809 54.671 56.400 0.134 0.000 0.870 195 E CB 2.660 32.403 29.700 0.072 0.000 1.175 195 E HN -0.166 8.243 8.360 0.081 0.000 0.407 196 N N 2.668 121.534 118.700 0.277 0.000 2.546 196 N HA 0.296 5.191 4.740 0.259 0.000 0.238 196 N C -1.161 174.549 175.510 0.333 0.000 0.984 196 N CA -0.496 52.738 53.050 0.307 0.000 0.935 196 N CB 0.671 39.363 38.487 0.342 0.000 1.122 196 N HN 0.377 8.921 8.380 0.273 0.000 0.510 197 F N 1.140 121.142 119.950 0.086 0.000 2.411 197 F HA 0.516 5.415 4.527 -0.072 -0.415 0.352 197 F C -1.084 174.693 175.800 -0.040 0.000 1.123 197 F CA -2.740 55.273 58.000 0.021 0.000 1.044 197 F CB 0.772 39.856 39.000 0.139 0.000 1.135 197 F HN 0.051 8.652 8.300 0.502 0.000 0.461 198 T N 3.621 118.025 114.554 -0.249 0.000 2.938 198 T HA 0.216 4.347 4.350 -0.365 0.000 0.285 198 T C 0.141 174.727 174.700 -0.190 0.000 1.028 198 T CA -2.788 59.152 62.100 -0.266 0.000 1.005 198 T CB 1.959 70.731 68.868 -0.159 0.000 1.157 198 T HN 0.422 8.995 8.240 -0.318 -0.524 0.550 199 E N 3.119 123.233 120.200 -0.143 0.000 2.197 199 E HA -0.367 3.944 4.350 -0.065 0.000 0.205 199 E C 1.480 178.011 176.600 -0.115 0.000 1.029 199 E CA 4.004 60.347 56.400 -0.093 0.000 0.828 199 E CB -0.247 29.412 29.700 -0.070 0.000 0.737 199 E HN 0.603 8.874 8.360 -0.148 0.000 0.464 200 T N -0.733 113.727 114.554 -0.156 0.000 2.746 200 T HA -0.360 3.891 4.350 -0.164 0.000 0.267 200 T C 1.669 176.214 174.700 -0.259 0.000 1.039 200 T CA 5.384 67.364 62.100 -0.199 0.000 1.142 200 T CB -0.451 68.305 68.868 -0.187 0.000 0.866 200 T HN -0.250 7.884 8.240 -0.148 0.018 0.444 201 D N 1.418 121.626 120.400 -0.319 0.000 2.144 201 D HA -0.248 4.210 4.640 -0.303 0.000 0.199 201 D C 2.159 178.290 176.300 -0.282 0.000 0.984 201 D CA 3.876 57.706 54.000 -0.284 0.000 0.834 201 D CB -0.537 40.199 40.800 -0.107 0.000 0.955 201 D HN -0.041 8.002 8.370 -0.339 0.124 0.465 202 I N -1.813 118.660 120.570 -0.160 0.000 2.127 202 I HA -0.401 3.673 4.170 -0.160 0.000 0.241 202 I C 1.810 177.845 176.117 -0.137 0.000 1.075 202 I CA 2.488 63.712 61.300 -0.127 0.000 1.334 202 I CB -1.441 36.539 38.000 -0.033 0.000 1.040 202 I HN -0.444 7.594 8.210 -0.113 0.104 0.405 203 K N 0.334 120.667 120.400 -0.112 0.000 1.984 203 K HA -0.237 4.062 4.320 -0.035 0.000 0.209 203 K C 2.527 179.085 176.600 -0.070 0.000 1.046 203 K CA 3.245 59.488 56.287 -0.073 0.000 0.934 203 K CB -0.275 32.182 32.500 -0.070 0.000 0.717 203 K HN -0.698 7.479 8.250 -0.121 0.000 0.438 204 I N -2.720 117.787 120.570 -0.105 0.000 2.236 204 I HA -0.562 3.698 4.170 0.149 0.000 0.249 204 I C 2.185 178.306 176.117 0.008 0.000 1.102 204 I CA 3.138 64.445 61.300 0.011 0.000 1.365 204 I CB -0.531 37.485 38.000 0.026 0.000 1.051 204 I HN 0.006 8.115 8.210 -0.169 0.000 0.420 205 M N 1.749 121.248 119.600 -0.168 0.000 2.171 205 M HA -0.126 4.458 4.480 -0.110 -0.169 0.260 205 M C 1.772 177.968 176.300 -0.174 0.000 1.087 205 M CA 3.523 58.669 55.300 -0.258 0.000 1.154 205 M CB 0.646 32.763 32.600 -0.805 0.000 1.331 205 M HN -0.123 8.001 8.290 -0.243 0.020 0.431 206 E N -0.068 120.021 120.200 -0.184 0.000 2.085 206 E HA -0.487 3.730 4.350 -0.222 0.000 0.194 206 E C 2.443 178.967 176.600 -0.126 0.000 0.994 206 E CA 3.576 59.871 56.400 -0.175 0.000 0.801 206 E CB -0.359 29.273 29.700 -0.113 0.000 0.743 206 E HN 0.427 8.553 8.360 -0.209 0.108 0.453 207 R N -1.269 119.204 120.500 -0.045 0.000 2.083 207 R HA -0.322 4.030 4.340 0.019 0.000 0.237 207 R C 2.446 178.728 176.300 -0.030 0.000 1.137 207 R CA 3.342 59.440 56.100 -0.003 0.000 0.951 207 R CB -0.445 29.880 30.300 0.041 0.000 0.851 207 R HN 0.531 8.655 8.270 -0.043 0.120 0.434 208 V N 0.586 120.484 119.914 -0.027 0.000 2.283 208 V HA -0.388 3.698 4.120 -0.056 0.000 0.243 208 V C 1.671 177.743 176.094 -0.037 0.000 1.039 208 V CA 4.323 66.605 62.300 -0.030 0.000 1.016 208 V CB -0.031 31.808 31.823 0.026 0.000 0.650 208 V HN -0.656 7.528 8.190 -0.010 0.000 0.449 209 V N 0.006 119.889 119.914 -0.051 0.000 2.469 209 V HA -0.475 3.621 4.120 -0.039 0.000 0.251 209 V C 2.033 178.077 176.094 -0.083 0.000 1.064 209 V CA 4.150 66.413 62.300 -0.063 0.000 1.066 209 V CB -0.407 31.367 31.823 -0.081 0.000 0.667 209 V HN 0.367 8.523 8.190 -0.056 0.000 0.461 210 E N 0.039 120.162 120.200 -0.128 0.000 2.028 210 E HA -0.275 3.977 4.350 -0.163 0.000 0.191 210 E C 1.662 178.227 176.600 -0.058 0.000 0.988 210 E CA 2.976 59.295 56.400 -0.135 0.000 0.799 210 E CB -0.440 29.156 29.700 -0.173 0.000 0.755 210 E HN 0.553 8.706 8.360 -0.140 0.124 0.447 211 Q N -1.054 118.721 119.800 -0.041 0.000 2.435 211 Q HA -0.127 4.198 4.340 -0.024 0.000 0.207 211 Q C 2.496 178.486 176.000 -0.017 0.000 0.956 211 Q CA 2.017 57.803 55.803 -0.028 0.000 0.917 211 Q CB -0.439 28.278 28.738 -0.035 0.000 0.997 211 Q HN -0.093 8.062 8.270 -0.047 0.087 0.497 212 M N -2.119 117.474 119.600 -0.012 0.000 2.486 212 M HA 0.437 4.928 4.480 0.019 0.000 0.264 212 M C 1.562 177.887 176.300 0.042 0.000 1.125 212 M CA 0.810 56.119 55.300 0.015 0.000 1.144 212 M CB -0.872 31.736 32.600 0.014 0.000 1.353 212 M HN -0.106 8.125 8.290 -0.024 0.044 0.466 213 c N 0.706 119.315 118.600 0.015 0.000 2.435 213 c HA -0.276 4.339 4.570 0.075 0.000 0.279 213 c C 1.405 175.491 174.090 -0.007 0.000 1.321 213 c CA 3.327 59.647 56.329 -0.016 0.000 1.752 213 c CB -1.617 40.831 42.510 -0.103 0.000 1.959 213 c HN -0.547 7.583 8.230 -0.012 0.093 0.500 214 I N -1.609 118.967 120.570 0.010 0.000 2.202 214 I HA -0.335 3.864 4.170 0.049 0.000 0.242 214 I C 1.445 177.610 176.117 0.081 0.000 1.091 214 I CA 3.364 64.681 61.300 0.029 0.000 1.368 214 I CB 0.424 38.404 38.000 -0.032 0.000 1.058 214 I HN 0.196 8.212 8.210 -0.013 0.187 0.410 215 T N 2.186 116.774 114.554 0.057 0.000 2.684 215 T HA -0.431 3.953 4.350 0.056 0.000 0.267 215 T C 1.761 176.524 174.700 0.106 0.000 1.036 215 T CA 4.966 67.105 62.100 0.066 0.000 1.148 215 T CB -0.218 68.676 68.868 0.043 0.000 0.863 215 T HN -0.084 7.984 8.240 0.033 0.192 0.436 216 Q N -0.823 119.055 119.800 0.131 0.000 2.515 216 Q HA -0.113 4.317 4.340 0.150 0.000 0.212 216 Q C 2.192 178.324 176.000 0.220 0.000 0.970 216 Q CA 2.019 57.935 55.803 0.188 0.000 0.941 216 Q CB -0.703 28.197 28.738 0.270 0.000 0.998 216 Q HN 0.540 8.740 8.270 0.112 0.137 0.518 217 Y N 2.026 122.349 120.300 0.038 0.000 2.176 217 Y HA -0.304 4.268 4.550 0.037 0.000 0.291 217 Y C 0.994 176.909 175.900 0.025 0.000 1.122 217 Y CA 3.716 61.824 58.100 0.014 0.000 1.128 217 Y CB 0.308 38.754 38.460 -0.024 0.000 1.005 217 Y HN -0.783 7.492 8.280 0.232 0.143 0.509 218 Q N -1.520 118.458 119.800 0.296 0.000 2.167 218 Q HA -0.441 4.029 4.340 0.216 0.000 0.202 218 Q C 2.114 178.172 176.000 0.096 0.000 0.970 218 Q CA 3.175 59.086 55.803 0.179 0.000 0.855 218 Q CB -0.701 28.105 28.738 0.112 0.000 0.911 218 Q HN 0.001 8.434 8.270 0.271 0.000 0.438 219 Q N 0.506 120.364 119.800 0.096 0.000 2.046 219 Q HA -0.318 4.058 4.340 0.060 0.000 0.200 219 Q C 2.255 178.295 176.000 0.067 0.000 0.975 219 Q CA 3.317 59.166 55.803 0.076 0.000 0.836 219 Q CB -0.122 28.666 28.738 0.084 0.000 0.896 219 Q HN 0.244 8.578 8.270 0.119 0.008 0.428 220 E N -0.182 120.059 120.200 0.068 0.000 2.085 220 E HA -0.347 4.030 4.350 0.044 0.000 0.194 220 E C 2.524 179.111 176.600 -0.022 0.000 0.994 220 E CA 2.642 59.059 56.400 0.028 0.000 0.801 220 E CB -0.749 28.970 29.700 0.033 0.000 0.743 220 E HN -0.254 8.028 8.360 0.100 0.137 0.453 221 S N -0.614 115.057 115.700 -0.050 0.000 2.359 221 S HA -0.347 4.181 4.470 -0.085 -0.109 0.223 221 S C 2.162 176.779 174.600 0.027 0.000 1.039 221 S CA 4.110 62.289 58.200 -0.036 0.000 1.042 221 S CB -0.181 63.024 63.200 0.009 0.000 0.915 221 S HN 0.347 8.513 8.310 -0.050 0.114 0.439 222 Q N 0.139 119.966 119.800 0.046 0.000 2.245 222 Q HA -0.196 4.203 4.340 0.098 0.000 0.201 222 Q C 1.935 178.068 176.000 0.223 0.000 0.955 222 Q CA 2.506 58.367 55.803 0.096 0.000 0.870 222 Q CB -0.157 28.579 28.738 -0.004 0.000 0.945 222 Q HN -0.526 7.765 8.270 0.036 0.000 0.461 223 A N 0.341 123.233 122.820 0.119 0.000 1.972 223 A HA -0.221 4.316 4.320 0.108 -0.152 0.219 223 A C 1.545 179.166 177.584 0.062 0.000 1.169 223 A CA 2.706 54.796 52.037 0.089 0.000 0.635 223 A CB -0.704 18.325 19.000 0.048 0.000 0.810 223 A HN 0.764 8.751 8.150 0.079 0.210 0.446 224 A N -1.954 120.898 122.820 0.053 0.000 2.015 224 A HA -0.206 4.113 4.320 -0.003 0.000 0.219 224 A C 0.918 178.535 177.584 0.056 0.000 1.163 224 A CA 2.512 54.564 52.037 0.025 0.000 0.646 224 A CB -0.705 18.291 19.000 -0.006 0.000 0.806 224 A HN 0.102 8.182 8.150 0.047 0.099 0.448 225 Y N -1.635 118.650 120.300 -0.026 0.000 2.314 225 Y HA -0.320 4.218 4.550 -0.021 0.000 0.293 225 Y C 1.667 177.559 175.900 -0.015 0.000 1.129 225 Y CA 2.482 60.570 58.100 -0.019 0.000 1.201 225 Y CB 0.214 38.666 38.460 -0.013 0.000 0.999 225 Y HN -0.723 7.554 8.280 0.245 0.150 0.541 226 Q N -0.795 118.895 119.800 -0.183 0.000 2.137 226 Q HA -0.217 3.780 4.340 -0.572 0.000 0.198 226 Q C 1.797 177.686 176.000 -0.184 0.000 0.960 226 Q CA 2.006 57.642 55.803 -0.277 0.000 0.847 226 Q CB 0.452 29.162 28.738 -0.047 0.000 0.915 226 Q HN -0.105 8.088 8.270 0.097 0.136 0.448 227 R N -2.741 117.699 120.500 -0.100 0.000 2.299 227 R HA -0.007 4.287 4.340 -0.076 0.000 0.197 227 R C 0.139 176.388 176.300 -0.085 0.000 0.971 227 R CA 0.326 56.380 56.100 -0.076 0.000 1.030 227 R CB -0.194 30.079 30.300 -0.044 0.000 0.932 227 R HN 0.076 8.206 8.270 -0.060 0.104 0.477 228 A N 0.000 122.753 122.820 -0.112 0.000 2.254 228 A HA 0.000 4.281 4.320 -0.064 0.000 0.244 228 A CA 0.000 51.981 52.037 -0.093 0.000 0.836 228 A CB 0.000 18.955 19.000 -0.074 0.000 0.831 228 A HN 0.000 7.869 8.150 -0.148 0.193 0.486