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 1e1w_1_A DATA FIRST_RESID 125 DATA SEQUENCE LGGYMLGSAM SRPIIHFGSD YEDRYYRENM HRYPNQVYYR PMDEYSNQNN DATA SEQUENCE FVHDcVNITI KQHTVTTTTK GENFTETDVK MMERVVEQMc ITQYEKESQA 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 4.180 4.340 -0.267 0.000 0.249 125 L C 0.000 176.844 176.870 -0.043 0.000 1.165 125 L CA 0.000 54.733 54.840 -0.177 0.000 0.813 125 L CB 0.000 41.923 42.059 -0.226 0.000 0.961 126 G N -0.305 108.510 108.800 0.026 0.000 2.848 126 G HA2 0.250 4.249 3.960 0.064 0.000 0.208 126 G HA3 0.250 4.224 3.960 0.022 0.000 0.208 126 G C 0.328 175.274 174.900 0.078 0.000 1.152 126 G CA 1.127 46.258 45.100 0.051 0.000 0.789 126 G HN 0.701 9.016 8.290 0.042 0.000 0.531 127 G N -1.644 107.229 108.800 0.121 0.000 4.314 127 G HA2 -0.148 3.872 3.960 0.101 0.000 0.131 127 G HA3 -0.148 3.862 3.960 0.085 0.000 0.131 127 G C -0.860 174.170 174.900 0.216 0.000 1.870 127 G CA -0.205 44.968 45.100 0.123 0.000 0.933 127 G HN -0.454 7.828 8.290 0.135 0.089 0.294 128 Y N -1.240 119.066 120.300 0.010 0.000 3.188 128 Y HA -0.355 4.191 4.550 -0.007 0.000 0.372 128 Y C -1.438 174.461 175.900 -0.001 0.000 1.057 128 Y CA 0.981 59.091 58.100 0.016 0.000 1.371 128 Y CB 0.167 38.661 38.460 0.058 0.000 0.965 128 Y HN -0.463 7.997 8.280 0.299 0.000 0.588 129 M N -1.436 118.226 119.600 0.104 0.000 2.322 129 M HA 0.232 4.781 4.480 0.115 0.000 0.286 129 M C -2.451 174.010 176.300 0.267 0.000 1.111 129 M CA -0.612 54.722 55.300 0.057 0.000 0.941 129 M CB 3.296 35.744 32.600 -0.254 0.000 1.671 129 M HN 0.591 8.988 8.290 0.177 0.000 0.470 130 L N 5.247 126.608 121.223 0.230 0.000 2.360 130 L HA 0.373 4.580 4.340 -0.221 0.000 0.276 130 L C -0.551 176.372 176.870 0.088 0.000 1.121 130 L CA 0.070 54.908 54.840 -0.002 0.000 0.845 130 L CB 0.643 42.649 42.059 -0.089 0.000 1.143 130 L HN 0.251 8.594 8.230 0.188 0.000 0.452 131 G N 6.983 115.834 108.800 0.085 0.000 2.699 131 G HA2 -0.175 3.745 3.960 -0.066 0.000 0.214 131 G HA3 -0.175 3.943 3.960 0.264 0.000 0.214 131 G C -1.161 173.730 174.900 -0.016 0.000 1.350 131 G CA 1.142 46.291 45.100 0.081 0.000 0.873 131 G HN 0.363 8.636 8.290 -0.030 0.000 0.570 132 S N -2.633 113.015 115.700 -0.087 0.000 2.655 132 S HA 0.062 4.491 4.470 -0.069 0.000 0.266 132 S C -1.531 173.008 174.600 -0.102 0.000 1.149 132 S CA -0.643 57.510 58.200 -0.077 0.000 0.818 132 S CB 1.357 64.529 63.200 -0.048 0.000 1.130 132 S HN -0.448 7.782 8.310 -0.134 0.000 0.476 133 A N 1.022 123.797 122.820 -0.075 0.000 2.488 133 A HA 0.007 4.454 4.320 -0.081 -0.175 0.249 133 A C -0.409 177.135 177.584 -0.067 0.000 1.083 133 A CA 0.705 52.701 52.037 -0.068 0.000 0.768 133 A CB 0.258 19.230 19.000 -0.046 0.000 1.017 133 A HN 0.138 8.253 8.150 -0.057 0.000 0.496 134 M N 2.883 122.438 119.600 -0.073 0.000 2.012 134 M HA 0.083 4.522 4.480 -0.067 0.000 0.248 134 M C 0.613 176.890 176.300 -0.038 0.000 1.238 134 M CA -0.968 54.293 55.300 -0.066 0.000 0.980 134 M CB 1.113 33.661 32.600 -0.087 0.000 1.346 134 M HN 0.116 8.359 8.290 -0.078 0.000 0.511 135 S N -1.026 114.656 115.700 -0.030 0.000 2.754 135 S HA -0.030 4.434 4.470 -0.009 0.000 0.223 135 S C -0.694 173.912 174.600 0.009 0.000 0.951 135 S CA -0.258 57.935 58.200 -0.011 0.000 0.954 135 S CB -0.686 62.507 63.200 -0.012 0.000 0.780 135 S HN 0.158 8.444 8.310 -0.040 0.000 0.509 136 R N -1.935 118.576 120.500 0.018 0.000 2.855 136 R HA -0.281 4.110 4.340 0.086 0.000 0.288 136 R C -2.527 173.825 176.300 0.086 0.000 0.942 136 R CA -0.488 55.654 56.100 0.070 0.000 0.705 136 R CB -2.639 27.704 30.300 0.073 0.000 1.791 136 R HN 0.069 8.237 8.270 -0.002 0.102 0.478 137 P HA 0.027 4.438 4.420 -0.015 0.000 0.271 137 P C -1.519 175.777 177.300 -0.007 0.000 1.233 137 P CA -0.529 62.560 63.100 -0.019 0.000 0.789 137 P CB 0.692 32.337 31.700 -0.092 0.000 0.951 138 I N -1.059 119.432 120.570 -0.131 0.000 2.769 138 I HA 0.278 4.262 4.170 -0.310 0.000 0.298 138 I C -2.247 173.486 176.117 -0.640 0.000 1.128 138 I CA -1.458 59.686 61.300 -0.260 0.000 1.031 138 I CB 2.173 40.164 38.000 -0.015 0.000 1.235 138 I HN 0.023 8.144 8.210 -0.148 0.000 0.423 139 I N 5.600 125.617 120.570 -0.922 0.000 2.466 139 I HA 0.305 3.952 4.170 -0.871 0.000 0.289 139 I C -1.441 173.940 176.117 -1.226 0.000 1.026 139 I CA -0.762 59.868 61.300 -1.116 0.000 1.078 139 I CB 1.334 38.538 38.000 -1.326 0.000 1.249 139 I HN 0.162 7.848 8.210 -0.872 0.000 0.429 140 H N 7.612 126.376 119.070 -0.509 0.000 2.638 140 H HA 0.308 4.782 4.556 -0.136 0.000 0.242 140 H C 0.338 175.535 175.328 -0.218 0.000 1.610 140 H CA -1.695 54.204 56.048 -0.248 0.000 1.275 140 H CB -1.859 27.830 29.762 -0.121 0.000 1.583 140 H HN 0.338 8.235 8.280 -0.639 0.000 0.556 141 F N 2.542 122.498 119.950 0.011 0.000 2.250 141 F HA -0.213 4.297 4.527 -0.027 0.000 0.301 141 F C 0.836 176.661 175.800 0.043 0.000 1.077 141 F CA 1.487 59.487 58.000 -0.000 0.000 1.348 141 F CB 0.302 39.291 39.000 -0.018 0.000 1.040 141 F HN -0.665 7.450 8.300 -0.253 0.034 0.509 142 G N -4.393 104.550 108.800 0.238 0.000 2.155 142 G HA2 -0.229 3.813 3.960 0.137 0.000 0.135 142 G HA3 -0.229 3.809 3.960 0.130 0.000 0.135 142 G C -1.074 173.929 174.900 0.171 0.000 1.023 142 G CA -0.286 44.913 45.100 0.163 0.000 0.688 142 G HN 0.239 8.656 8.290 0.269 0.035 0.499 143 S N -0.296 115.531 115.700 0.212 0.000 2.546 143 S HA 0.263 4.835 4.470 0.171 0.000 0.272 143 S C -0.539 174.188 174.600 0.212 0.000 1.140 143 S CA -1.090 57.237 58.200 0.212 0.000 0.920 143 S CB 1.743 65.109 63.200 0.277 0.000 1.083 143 S HN -0.686 7.775 8.310 0.251 0.000 0.476 144 D N 5.579 126.085 120.400 0.176 0.000 2.182 144 D HA -0.261 4.465 4.640 0.142 0.000 0.201 144 D C 1.569 177.973 176.300 0.174 0.000 0.986 144 D CA 2.618 56.711 54.000 0.153 0.000 0.847 144 D CB -0.210 40.659 40.800 0.115 0.000 0.942 144 D HN 0.467 8.932 8.370 0.157 0.000 0.467 145 Y N 0.616 120.977 120.300 0.102 0.000 2.070 145 Y HA -0.446 4.141 4.550 0.062 0.000 0.280 145 Y C 1.264 177.268 175.900 0.173 0.000 1.148 145 Y CA 3.283 61.440 58.100 0.096 0.000 1.125 145 Y CB -0.053 38.448 38.460 0.069 0.000 0.975 145 Y HN -0.273 8.189 8.280 0.316 0.008 0.492 146 E N -2.337 117.829 120.200 -0.057 0.000 2.338 146 E HA -0.392 3.836 4.350 -0.203 0.000 0.197 146 E C 1.640 178.336 176.600 0.159 0.000 1.007 146 E CA 2.392 58.768 56.400 -0.041 0.000 0.849 146 E CB -0.836 28.904 29.700 0.067 0.000 0.774 146 E HN 0.232 8.652 8.360 0.219 0.071 0.506 147 D N 0.969 121.485 120.400 0.194 0.000 2.091 147 D HA -0.152 4.688 4.640 0.334 0.000 0.199 147 D C 1.997 178.395 176.300 0.164 0.000 0.980 147 D CA 3.537 57.682 54.000 0.241 0.000 0.831 147 D CB 0.148 41.082 40.800 0.224 0.000 0.987 147 D HN -0.415 7.869 8.370 0.156 0.180 0.460 148 R N 0.098 120.641 120.500 0.070 0.000 2.091 148 R HA -0.282 4.069 4.340 0.018 0.000 0.238 148 R C 2.327 178.629 176.300 0.003 0.000 1.136 148 R CA 2.986 59.093 56.100 0.012 0.000 0.959 148 R CB -0.443 29.846 30.300 -0.019 0.000 0.856 148 R HN -0.470 7.835 8.270 0.059 0.000 0.437 149 Y N 0.438 120.605 120.300 -0.223 0.000 2.053 149 Y HA -0.443 3.952 4.550 -0.259 0.000 0.277 149 Y C 1.896 177.714 175.900 -0.137 0.000 1.159 149 Y CA 2.095 60.036 58.100 -0.264 0.000 1.125 149 Y CB -0.394 37.785 38.460 -0.467 0.000 0.969 149 Y HN 0.052 8.282 8.280 -0.083 0.000 0.492 150 Y N -0.856 119.454 120.300 0.016 0.000 2.133 150 Y HA -0.497 3.946 4.550 -0.179 0.000 0.287 150 Y C 1.905 177.763 175.900 -0.069 0.000 1.134 150 Y CA 3.566 61.643 58.100 -0.039 0.000 1.133 150 Y CB 0.144 38.697 38.460 0.154 0.000 0.987 150 Y HN -0.573 7.873 8.280 0.276 0.000 0.502 151 R N -3.199 117.229 120.500 -0.121 0.000 2.103 151 R HA -0.402 3.715 4.340 -0.371 0.000 0.242 151 R C 2.357 178.482 176.300 -0.292 0.000 1.142 151 R CA 2.585 58.545 56.100 -0.232 0.000 0.960 151 R CB -0.677 29.596 30.300 -0.045 0.000 0.858 151 R HN -0.184 8.163 8.270 0.128 0.000 0.439 152 E N -2.872 117.199 120.200 -0.215 0.000 2.046 152 E HA -0.092 4.122 4.350 -0.227 0.000 0.190 152 E C 2.282 178.730 176.600 -0.254 0.000 0.982 152 E CA 2.255 58.531 56.400 -0.207 0.000 0.800 152 E CB 0.175 29.798 29.700 -0.129 0.000 0.756 152 E HN 0.039 8.307 8.360 -0.140 0.009 0.449 153 N N -0.193 118.318 118.700 -0.315 0.000 2.494 153 N HA -0.097 4.493 4.740 -0.250 0.000 0.182 153 N C 1.792 176.931 175.510 -0.618 0.000 1.076 153 N CA 1.506 54.288 53.050 -0.447 0.000 0.908 153 N CB -0.058 38.063 38.487 -0.609 0.000 0.967 153 N HN -0.592 7.626 8.380 -0.270 0.000 0.449 154 M N 0.125 119.351 119.600 -0.624 0.000 2.358 154 M HA -0.330 3.863 4.480 -0.478 0.000 0.264 154 M C 0.905 177.161 176.300 -0.073 0.000 1.064 154 M CA 3.082 58.068 55.300 -0.523 0.000 1.093 154 M CB -0.286 31.750 32.600 -0.939 0.000 1.401 154 M HN 0.316 8.164 8.290 -0.669 0.040 0.440 155 H N -2.235 116.722 119.070 -0.189 0.000 2.357 155 H HA -0.195 4.332 4.556 -0.049 0.000 0.301 155 H C 1.759 177.094 175.328 0.012 0.000 1.082 155 H CA 2.099 58.105 56.048 -0.070 0.000 1.342 155 H CB 0.712 30.436 29.762 -0.064 0.000 1.389 155 H HN -0.603 7.636 8.280 -0.010 0.036 0.511 156 R N -1.738 118.845 120.500 0.138 0.000 2.115 156 R HA -0.179 4.279 4.340 0.196 0.000 0.230 156 R C 1.100 177.610 176.300 0.350 0.000 1.111 156 R CA 1.167 57.399 56.100 0.220 0.000 0.976 156 R CB 0.164 30.605 30.300 0.235 0.000 0.870 156 R HN -0.651 7.657 8.270 0.063 0.000 0.445 157 Y N 1.535 121.887 120.300 0.086 0.000 2.335 157 Y HA -0.089 4.433 4.550 -0.046 0.000 0.348 157 Y C -1.666 174.153 175.900 -0.136 0.000 1.280 157 Y CA -2.356 55.726 58.100 -0.030 0.000 1.504 157 Y CB -1.220 37.230 38.460 -0.017 0.000 1.366 157 Y HN -0.516 7.893 8.280 0.216 0.000 0.621 158 P HA 0.057 4.386 4.420 -0.152 0.000 0.269 158 P C -1.680 175.586 177.300 -0.055 0.000 1.215 158 P CA -0.062 62.870 63.100 -0.281 0.000 0.780 158 P CB 0.882 32.288 31.700 -0.490 0.000 0.898 159 N N -3.217 115.468 118.700 -0.025 0.000 2.145 159 N HA 0.018 4.754 4.740 -0.007 0.000 0.219 159 N C -1.247 174.230 175.510 -0.056 0.000 1.266 159 N CA 0.047 53.085 53.050 -0.020 0.000 0.902 159 N CB 1.316 39.797 38.487 -0.009 0.000 1.078 159 N HN 0.190 8.564 8.380 -0.009 0.000 0.513 160 Q N -2.399 117.357 119.800 -0.073 0.000 2.359 160 Q HA 0.673 5.096 4.340 -0.143 -0.169 0.275 160 Q C -1.182 174.719 176.000 -0.164 0.000 1.082 160 Q CA -1.409 54.310 55.803 -0.140 0.000 0.849 160 Q CB 3.945 32.575 28.738 -0.181 0.000 1.377 160 Q HN -0.740 7.503 8.270 -0.046 0.000 0.452 161 V N -5.923 113.852 119.914 -0.232 0.000 3.130 161 V HA 0.417 4.510 4.120 -0.046 0.000 0.310 161 V C -3.129 172.857 176.094 -0.181 0.000 1.158 161 V CA -2.447 59.760 62.300 -0.155 0.000 1.029 161 V CB 3.177 34.913 31.823 -0.144 0.000 1.057 161 V HN -0.033 7.999 8.190 -0.263 0.000 0.436 162 Y N 0.399 120.774 120.300 0.124 0.000 2.350 162 Y HA 0.662 5.566 4.550 0.317 -0.164 0.338 162 Y C -1.110 175.038 175.900 0.414 0.000 0.961 162 Y CA -1.651 56.615 58.100 0.276 0.000 1.100 162 Y CB 2.558 41.149 38.460 0.219 0.000 1.179 162 Y HN 0.114 8.565 8.280 0.285 0.000 0.454 163 Y N -1.427 119.029 120.300 0.259 0.000 2.634 163 Y HA 0.529 5.098 4.550 0.031 0.000 0.340 163 Y C -2.104 173.533 175.900 -0.437 0.000 1.058 163 Y CA -3.848 54.205 58.100 -0.078 0.000 1.081 163 Y CB 2.196 40.490 38.460 -0.277 0.000 1.295 163 Y HN 0.757 9.477 8.280 0.733 0.000 0.487 164 R N 0.139 120.091 120.500 -0.912 0.000 2.560 164 R HA 0.275 4.096 4.340 -0.866 0.000 0.270 164 R C -1.865 174.016 176.300 -0.699 0.000 1.074 164 R CA -1.691 53.916 56.100 -0.821 0.000 1.140 164 R CB -0.402 29.620 30.300 -0.464 0.000 1.073 164 R HN 0.427 8.286 8.270 -0.684 0.000 0.527 165 P HA -0.069 4.059 4.420 -0.486 0.000 0.270 165 P C 0.379 177.604 177.300 -0.125 0.000 1.227 165 P CA -0.212 62.673 63.100 -0.357 0.000 0.788 165 P CB 0.709 32.262 31.700 -0.244 0.000 0.926 166 M N -3.688 115.786 119.600 -0.209 0.000 2.700 166 M HA -0.174 3.902 4.480 -0.674 0.000 0.249 166 M C 0.401 176.497 176.300 -0.340 0.000 1.082 166 M CA 0.612 55.612 55.300 -0.500 0.000 1.077 166 M CB -0.323 31.671 32.600 -1.010 0.000 1.477 166 M HN 0.157 8.307 8.290 -0.234 0.000 0.529 167 D N 0.045 120.349 120.400 -0.159 0.000 2.498 167 D HA -0.055 4.572 4.640 -0.022 0.000 0.229 167 D C -0.226 176.072 176.300 -0.005 0.000 1.188 167 D CA 1.134 55.104 54.000 -0.051 0.000 1.028 167 D CB -2.051 38.736 40.800 -0.023 0.000 1.087 167 D HN -0.047 8.122 8.370 -0.152 0.109 0.510 168 E N 0.005 120.211 120.200 0.010 0.000 1.634 168 E HA -0.077 4.305 4.350 0.054 0.000 0.243 168 E C -1.537 175.133 176.600 0.116 0.000 1.058 168 E CA 0.964 57.416 56.400 0.086 0.000 1.567 168 E CB 1.059 30.849 29.700 0.151 0.000 4.096 168 E HN -0.144 8.137 8.360 -0.051 0.049 0.872 169 Y N -0.249 119.969 120.300 -0.136 0.000 2.361 169 Y HA 0.380 4.841 4.550 -0.149 0.000 0.337 169 Y C -2.126 173.458 175.900 -0.526 0.000 0.965 169 Y CA -1.712 56.278 58.100 -0.184 0.000 1.091 169 Y CB 1.121 39.552 38.460 -0.049 0.000 1.182 169 Y HN -0.097 8.326 8.280 0.238 0.000 0.450 170 S N 3.721 119.080 115.700 -0.567 0.000 2.496 170 S HA 0.155 3.471 4.470 -1.924 0.000 0.221 170 S C -1.630 172.709 174.600 -0.435 0.000 1.260 170 S CA -0.572 57.057 58.200 -0.952 0.000 1.181 170 S CB 1.352 64.102 63.200 -0.750 0.000 1.136 170 S HN 0.127 8.294 8.310 -0.238 0.000 0.467 171 N N 4.943 123.433 118.700 -0.350 0.000 2.410 171 N HA 0.187 4.899 4.740 -0.047 0.000 0.287 171 N C 0.481 176.000 175.510 0.016 0.000 1.044 171 N CA -0.361 52.651 53.050 -0.063 0.000 0.881 171 N CB 2.506 41.040 38.487 0.078 0.000 1.405 171 N HN 0.104 8.154 8.380 -0.551 0.000 0.490 172 Q N 4.890 124.712 119.800 0.036 0.000 2.118 172 Q HA -0.415 3.990 4.340 0.108 0.000 0.211 172 Q C 0.511 176.602 176.000 0.151 0.000 0.998 172 Q CA 3.480 59.337 55.803 0.090 0.000 0.872 172 Q CB -0.109 28.665 28.738 0.060 0.000 0.925 172 Q HN 0.788 9.061 8.270 0.006 0.000 0.414 173 N N -3.263 115.522 118.700 0.141 0.000 2.387 173 N HA -0.032 4.803 4.740 0.159 0.000 0.176 173 N C 1.224 176.880 175.510 0.243 0.000 1.022 173 N CA 1.867 55.019 53.050 0.170 0.000 0.883 173 N CB 0.113 38.684 38.487 0.141 0.000 1.019 173 N HN 0.069 8.516 8.380 0.112 0.000 0.435 174 N N 0.421 119.271 118.700 0.250 0.000 2.250 174 N HA -0.172 4.748 4.740 0.300 0.000 0.181 174 N C 1.522 177.314 175.510 0.469 0.000 1.017 174 N CA 3.133 56.377 53.050 0.324 0.000 0.866 174 N CB -0.029 38.633 38.487 0.291 0.000 0.985 174 N HN -0.033 8.465 8.380 0.197 0.000 0.429 175 F N 1.090 121.119 119.950 0.132 0.000 2.216 175 F HA -0.234 4.204 4.527 -0.148 0.000 0.300 175 F C 1.980 177.929 175.800 0.249 0.000 1.085 175 F CA 2.873 60.813 58.000 -0.100 0.000 1.326 175 F CB -0.101 38.523 39.000 -0.626 0.000 1.027 175 F HN 0.162 8.660 8.300 0.330 0.000 0.497 176 V N 1.212 121.410 119.914 0.474 0.000 2.221 176 V HA -0.603 3.761 4.120 0.407 0.000 0.242 176 V C 1.154 177.420 176.094 0.287 0.000 1.041 176 V CA 4.944 67.471 62.300 0.378 0.000 0.995 176 V CB -0.579 31.403 31.823 0.264 0.000 0.635 176 V HN -0.277 8.054 8.190 0.416 0.109 0.448 177 H N -0.265 118.915 119.070 0.182 0.000 2.489 177 H HA -0.228 4.384 4.556 0.093 0.000 0.293 177 H C 2.547 177.964 175.328 0.147 0.000 1.066 177 H CA 2.334 58.460 56.048 0.131 0.000 1.305 177 H CB -0.295 29.534 29.762 0.112 0.000 1.386 177 H HN 0.308 8.705 8.280 0.366 0.103 0.551 178 D N -0.338 120.273 120.400 0.351 0.000 2.120 178 D HA -0.087 4.685 4.640 0.220 0.000 0.202 178 D C 1.655 178.133 176.300 0.297 0.000 0.972 178 D CA 3.380 57.563 54.000 0.306 0.000 0.837 178 D CB -0.210 40.838 40.800 0.412 0.000 0.989 178 D HN -0.194 8.382 8.370 0.392 0.029 0.469 179 c N 1.982 120.755 118.600 0.289 0.000 2.432 179 c HA -0.060 4.814 4.570 0.359 -0.089 0.277 179 c C 2.344 176.537 174.090 0.170 0.000 1.249 179 c CA 2.718 59.198 56.329 0.252 0.000 1.725 179 c CB -1.665 40.944 42.510 0.164 0.000 2.028 179 c HN -0.550 7.851 8.230 0.285 0.000 0.477 180 V N 1.107 121.098 119.914 0.129 0.000 2.287 180 V HA -0.603 3.529 4.120 0.020 0.000 0.248 180 V C 1.381 177.525 176.094 0.084 0.000 1.053 180 V CA 5.176 67.514 62.300 0.064 0.000 1.027 180 V CB -0.454 31.380 31.823 0.019 0.000 0.646 180 V HN 0.567 8.850 8.190 0.155 0.000 0.447 181 N N -0.613 118.172 118.700 0.141 0.000 2.025 181 N HA -0.306 4.483 4.740 0.081 0.000 0.194 181 N C 2.222 177.772 175.510 0.067 0.000 1.044 181 N CA 3.466 56.580 53.050 0.106 0.000 0.851 181 N CB 0.076 38.632 38.487 0.116 0.000 1.036 181 N HN -0.841 7.663 8.380 0.207 0.000 0.422 182 I N -0.894 119.722 120.570 0.076 0.000 2.248 182 I HA -0.372 3.766 4.170 -0.053 0.000 0.248 182 I C 2.579 178.719 176.117 0.039 0.000 1.107 182 I CA 3.655 64.960 61.300 0.008 0.000 1.373 182 I CB -1.126 36.867 38.000 -0.012 0.000 1.055 182 I HN 0.480 8.658 8.210 0.125 0.107 0.418 183 T N 2.539 117.168 114.554 0.125 0.000 2.698 183 T HA -0.273 4.267 4.350 0.318 0.000 0.260 183 T C 2.131 176.916 174.700 0.142 0.000 1.044 183 T CA 5.423 67.642 62.100 0.199 0.000 1.149 183 T CB -0.192 68.777 68.868 0.169 0.000 0.864 183 T HN 0.081 8.273 8.240 0.123 0.122 0.419 184 I N 1.607 122.212 120.570 0.058 0.000 2.353 184 I HA -0.445 3.729 4.170 0.006 0.000 0.248 184 I C 1.681 177.831 176.117 0.054 0.000 1.119 184 I CA 4.176 65.483 61.300 0.012 0.000 1.417 184 I CB -0.527 37.426 38.000 -0.078 0.000 1.078 184 I HN 0.108 8.343 8.210 0.040 0.000 0.421 185 K N 0.120 120.542 120.400 0.037 0.000 2.057 185 K HA -0.373 3.967 4.320 0.034 0.000 0.206 185 K C 2.523 179.132 176.600 0.015 0.000 1.050 185 K CA 3.884 60.185 56.287 0.024 0.000 0.935 185 K CB -0.251 32.249 32.500 0.000 0.000 0.715 185 K HN 0.450 8.611 8.250 0.032 0.108 0.439 186 Q N -1.244 118.554 119.800 -0.004 0.000 2.050 186 Q HA -0.272 4.021 4.340 -0.078 0.000 0.202 186 Q C 2.733 178.731 176.000 -0.003 0.000 0.980 186 Q CA 2.455 58.229 55.803 -0.049 0.000 0.840 186 Q CB -0.691 27.963 28.738 -0.139 0.000 0.898 186 Q HN -0.335 7.935 8.270 -0.001 0.000 0.424 187 H N 0.800 119.890 119.070 0.033 0.000 2.353 187 H HA -0.348 4.266 4.556 0.097 0.000 0.298 187 H C 2.489 177.899 175.328 0.137 0.000 1.103 187 H CA 4.176 60.274 56.048 0.084 0.000 1.293 187 H CB 0.077 29.870 29.762 0.053 0.000 1.372 187 H HN 0.196 8.434 8.280 0.205 0.165 0.501 188 T N 1.754 116.433 114.554 0.207 0.000 2.607 188 T HA -0.458 4.091 4.350 0.332 0.000 0.267 188 T C 1.854 176.608 174.700 0.090 0.000 1.049 188 T CA 5.072 67.289 62.100 0.195 0.000 1.162 188 T CB -0.391 68.558 68.868 0.136 0.000 0.863 188 T HN 0.229 8.464 8.240 0.176 0.112 0.424 189 V N 0.405 120.337 119.914 0.030 0.000 2.407 189 V HA -0.452 3.669 4.120 0.002 0.000 0.248 189 V C 1.821 177.898 176.094 -0.028 0.000 1.055 189 V CA 4.557 66.853 62.300 -0.007 0.000 1.049 189 V CB -0.621 31.184 31.823 -0.030 0.000 0.662 189 V HN -0.056 8.149 8.190 0.025 0.000 0.455 190 T N 0.348 114.867 114.554 -0.058 0.000 2.962 190 T HA -0.207 4.098 4.350 -0.075 0.000 0.270 190 T C 0.887 175.550 174.700 -0.063 0.000 1.088 190 T CA 4.334 66.379 62.100 -0.092 0.000 1.127 190 T CB -0.360 68.394 68.868 -0.190 0.000 0.883 190 T HN 0.354 8.542 8.240 -0.061 0.016 0.493 191 T N 1.392 115.933 114.554 -0.020 0.000 3.023 191 T HA 0.162 4.497 4.350 -0.026 0.000 0.249 191 T C 1.262 175.941 174.700 -0.034 0.000 1.050 191 T CA 2.209 64.301 62.100 -0.013 0.000 1.088 191 T CB 0.620 69.512 68.868 0.039 0.000 0.946 191 T HN -0.580 7.504 8.240 0.006 0.160 0.480 192 T N 4.491 119.036 114.554 -0.015 0.000 2.803 192 T HA -0.173 4.309 4.350 -0.031 -0.150 0.269 192 T C 2.169 176.854 174.700 -0.025 0.000 1.052 192 T CA 4.441 66.529 62.100 -0.020 0.000 1.136 192 T CB -0.469 68.396 68.868 -0.006 0.000 0.864 192 T HN 0.289 8.533 8.240 0.007 0.000 0.467 193 T N 3.203 117.742 114.554 -0.026 0.000 2.977 193 T HA -0.163 4.174 4.350 -0.022 0.000 0.271 193 T C 0.094 174.779 174.700 -0.025 0.000 1.105 193 T CA 2.977 65.062 62.100 -0.025 0.000 1.116 193 T CB 0.115 68.966 68.868 -0.029 0.000 0.878 193 T HN -0.540 7.668 8.240 -0.026 0.017 0.509 194 K N -1.217 119.165 120.400 -0.029 0.000 2.414 194 K HA 0.167 4.473 4.320 -0.022 0.000 0.204 194 K C 0.273 176.851 176.600 -0.036 0.000 1.026 194 K CA -0.566 55.704 56.287 -0.029 0.000 1.108 194 K CB 0.293 32.778 32.500 -0.025 0.000 0.855 194 K HN -0.259 7.782 8.250 -0.035 0.188 0.517 195 G N 0.013 108.791 108.800 -0.037 0.000 2.148 195 G HA2 -0.470 3.470 3.960 -0.034 0.000 0.254 195 G HA3 -0.470 3.471 3.960 -0.032 0.000 0.254 195 G C -1.097 173.767 174.900 -0.060 0.000 0.981 195 G CA 0.197 45.274 45.100 -0.039 0.000 0.670 195 G HN -0.038 8.042 8.290 -0.034 0.190 0.528 196 E N 0.725 120.873 120.200 -0.088 0.000 2.231 196 E HA 0.101 4.361 4.350 -0.149 0.000 0.277 196 E C -1.882 174.622 176.600 -0.160 0.000 0.999 196 E CA -0.925 55.379 56.400 -0.160 0.000 0.827 196 E CB 1.964 31.526 29.700 -0.229 0.000 1.101 196 E HN -0.246 7.948 8.360 -0.076 0.120 0.393 197 N N 4.293 122.889 118.700 -0.174 0.000 2.540 197 N HA 0.182 4.903 4.740 -0.032 0.000 0.275 197 N C -0.926 174.541 175.510 -0.072 0.000 1.053 197 N CA -0.647 52.356 53.050 -0.078 0.000 0.876 197 N CB 0.381 38.854 38.487 -0.023 0.000 1.284 197 N HN 0.208 8.477 8.380 -0.185 0.000 0.518 198 F N 4.698 124.676 119.950 0.046 0.000 2.426 198 F HA 0.208 4.778 4.527 0.072 0.000 0.309 198 F C 0.683 176.505 175.800 0.037 0.000 1.246 198 F CA 0.039 58.069 58.000 0.050 0.000 1.229 198 F CB 0.746 39.766 39.000 0.035 0.000 1.255 198 F HN 0.034 8.435 8.300 0.168 0.000 0.558 199 T N -2.235 112.509 114.554 0.315 0.000 2.916 199 T HA 0.155 4.583 4.350 0.130 0.000 0.292 199 T C 0.446 175.202 174.700 0.093 0.000 1.064 199 T CA -1.863 60.336 62.100 0.164 0.000 1.011 199 T CB 3.420 72.381 68.868 0.156 0.000 1.152 199 T HN -0.286 8.215 8.240 0.436 0.000 0.510 200 E N 1.887 122.118 120.200 0.052 0.000 2.086 200 E HA -0.362 3.988 4.350 0.000 0.000 0.200 200 E C 1.748 178.329 176.600 -0.031 0.000 1.012 200 E CA 4.696 61.102 56.400 0.010 0.000 0.812 200 E CB -0.216 29.494 29.700 0.016 0.000 0.743 200 E HN 0.630 9.026 8.360 0.061 0.000 0.453 201 T N 0.138 114.675 114.554 -0.028 0.000 2.708 201 T HA -0.298 3.979 4.350 -0.122 0.000 0.266 201 T C 2.055 176.642 174.700 -0.188 0.000 1.037 201 T CA 4.321 66.356 62.100 -0.108 0.000 1.146 201 T CB -0.664 68.156 68.868 -0.081 0.000 0.865 201 T HN -0.023 8.227 8.240 0.017 0.000 0.435 202 D N 2.725 123.060 120.400 -0.109 0.000 2.123 202 D HA -0.233 4.346 4.640 -0.103 0.000 0.196 202 D C 2.578 178.678 176.300 -0.334 0.000 0.992 202 D CA 4.182 58.104 54.000 -0.130 0.000 0.833 202 D CB -0.173 40.680 40.800 0.088 0.000 0.954 202 D HN -0.737 7.630 8.370 -0.004 0.000 0.455 203 V N 0.129 119.886 119.914 -0.262 0.000 2.453 203 V HA -0.458 3.399 4.120 -0.440 0.000 0.247 203 V C 1.492 177.459 176.094 -0.212 0.000 1.048 203 V CA 4.351 66.482 62.300 -0.281 0.000 1.049 203 V CB -0.077 31.655 31.823 -0.152 0.000 0.672 203 V HN -0.103 7.902 8.190 -0.141 0.100 0.457 204 K N 0.277 120.588 120.400 -0.149 0.000 2.097 204 K HA -0.318 3.953 4.320 -0.081 0.000 0.206 204 K C 2.649 179.201 176.600 -0.080 0.000 1.049 204 K CA 3.519 59.747 56.287 -0.100 0.000 0.933 204 K CB -0.294 32.163 32.500 -0.072 0.000 0.717 204 K HN 0.209 8.270 8.250 -0.136 0.108 0.442 205 M N -0.474 119.032 119.600 -0.158 0.000 2.086 205 M HA -0.453 4.159 4.480 0.220 0.000 0.261 205 M C 2.335 178.594 176.300 -0.067 0.000 1.067 205 M CA 3.944 59.212 55.300 -0.054 0.000 1.116 205 M CB -0.006 32.496 32.600 -0.163 0.000 1.348 205 M HN 0.060 8.134 8.290 -0.231 0.077 0.407 206 M N -1.339 118.091 119.600 -0.284 0.000 2.080 206 M HA -0.564 3.725 4.480 -0.318 0.000 0.260 206 M C 2.185 178.352 176.300 -0.221 0.000 1.068 206 M CA 4.482 59.564 55.300 -0.363 0.000 1.109 206 M CB -0.257 31.989 32.600 -0.590 0.000 1.342 206 M HN 0.153 8.151 8.290 -0.383 0.061 0.405 207 E N -0.449 119.644 120.200 -0.178 0.000 2.049 207 E HA -0.450 3.819 4.350 -0.136 0.000 0.198 207 E C 2.488 179.006 176.600 -0.136 0.000 1.007 207 E CA 3.792 60.109 56.400 -0.138 0.000 0.809 207 E CB -0.360 29.273 29.700 -0.112 0.000 0.749 207 E HN 0.350 8.487 8.360 -0.189 0.110 0.450 208 R N -3.211 117.219 120.500 -0.117 0.000 2.103 208 R HA -0.275 3.977 4.340 -0.147 0.000 0.242 208 R C 2.722 178.903 176.300 -0.198 0.000 1.142 208 R CA 2.880 58.888 56.100 -0.153 0.000 0.960 208 R CB -0.506 29.695 30.300 -0.164 0.000 0.858 208 R HN -0.475 7.750 8.270 -0.076 0.000 0.439 209 V N 0.680 120.471 119.914 -0.205 0.000 2.255 209 V HA -0.301 3.682 4.120 -0.229 0.000 0.243 209 V C 1.984 177.981 176.094 -0.161 0.000 1.038 209 V CA 3.904 66.083 62.300 -0.201 0.000 1.008 209 V CB -0.008 31.709 31.823 -0.177 0.000 0.645 209 V HN -0.557 7.405 8.190 -0.180 0.120 0.449 210 V N -0.007 119.815 119.914 -0.153 0.000 2.490 210 V HA -0.530 3.503 4.120 -0.145 0.000 0.250 210 V C 2.017 178.015 176.094 -0.160 0.000 1.061 210 V CA 4.162 66.375 62.300 -0.146 0.000 1.064 210 V CB -1.028 30.717 31.823 -0.131 0.000 0.670 210 V HN 0.441 8.425 8.190 -0.160 0.110 0.461 211 E N -0.079 120.030 120.200 -0.153 0.000 2.031 211 E HA -0.453 3.814 4.350 -0.140 0.000 0.193 211 E C 2.261 178.759 176.600 -0.170 0.000 0.994 211 E CA 3.724 60.035 56.400 -0.150 0.000 0.800 211 E CB -0.203 29.413 29.700 -0.139 0.000 0.752 211 E HN 0.482 8.640 8.360 -0.149 0.112 0.447 212 Q N -1.365 118.334 119.800 -0.167 0.000 2.096 212 Q HA -0.315 3.937 4.340 -0.147 0.000 0.204 212 Q C 2.903 178.789 176.000 -0.190 0.000 0.982 212 Q CA 2.768 58.473 55.803 -0.163 0.000 0.850 212 Q CB -0.267 28.375 28.738 -0.160 0.000 0.901 212 Q HN -0.563 7.540 8.270 -0.169 0.067 0.422 213 M N -0.268 119.210 119.600 -0.202 0.000 2.099 213 M HA -0.400 3.959 4.480 -0.202 0.000 0.262 213 M C 2.389 178.470 176.300 -0.365 0.000 1.067 213 M CA 4.615 59.775 55.300 -0.232 0.000 1.124 213 M CB -0.060 32.422 32.600 -0.196 0.000 1.353 213 M HN 0.279 8.379 8.290 -0.184 0.080 0.410 214 c N -0.917 117.412 118.600 -0.452 0.000 2.435 214 c HA -0.338 3.691 4.570 -0.901 0.000 0.279 214 c C 2.116 175.528 174.090 -1.129 0.000 1.321 214 c CA 4.098 59.912 56.329 -0.859 0.000 1.752 214 c CB -1.859 40.201 42.510 -0.750 0.000 1.959 214 c HN 0.292 8.317 8.230 -0.341 0.000 0.500 215 I N 0.527 120.764 120.570 -0.554 0.000 2.208 215 I HA -0.617 3.447 4.170 -0.176 0.000 0.245 215 I C 1.588 177.566 176.117 -0.231 0.000 1.097 215 I CA 4.525 65.658 61.300 -0.278 0.000 1.363 215 I CB -0.302 37.629 38.000 -0.114 0.000 1.051 215 I HN 0.094 8.071 8.210 -0.388 0.000 0.413 216 T N 0.444 114.852 114.554 -0.244 0.000 2.684 216 T HA -0.417 3.870 4.350 -0.105 0.000 0.267 216 T C 2.095 176.683 174.700 -0.186 0.000 1.036 216 T CA 4.193 66.189 62.100 -0.172 0.000 1.148 216 T CB -0.443 68.331 68.868 -0.157 0.000 0.863 216 T HN -0.357 7.657 8.240 -0.259 0.071 0.436 217 Q N 0.899 120.493 119.800 -0.342 0.000 2.084 217 Q HA -0.287 3.933 4.340 -0.199 0.000 0.202 217 Q C 2.512 178.478 176.000 -0.057 0.000 0.978 217 Q CA 3.058 58.669 55.803 -0.321 0.000 0.844 217 Q CB -0.154 28.190 28.738 -0.656 0.000 0.898 217 Q HN -0.355 7.549 8.270 -0.480 0.077 0.426 218 Y N -6.104 114.129 120.300 -0.111 0.000 2.619 218 Y HA -0.058 4.536 4.550 0.073 0.000 0.308 218 Y C 0.614 176.540 175.900 0.044 0.000 1.192 218 Y CA -1.264 56.851 58.100 0.025 0.000 1.319 218 Y CB -2.005 36.510 38.460 0.092 0.000 1.030 218 Y HN 0.165 8.137 8.280 -0.514 0.000 0.517 219 E N -1.004 119.272 120.200 0.127 0.000 2.176 219 E HA -0.032 4.397 4.350 0.132 0.000 0.194 219 E C 1.389 178.041 176.600 0.086 0.000 0.947 219 E CA 1.452 57.911 56.400 0.097 0.000 0.960 219 E CB 1.410 31.137 29.700 0.045 0.000 1.002 219 E HN -0.334 7.836 8.360 0.046 0.217 0.479 220 K N -0.883 119.541 120.400 0.041 0.000 2.152 220 K HA -0.275 4.070 4.320 0.043 0.000 0.206 220 K C 2.547 179.184 176.600 0.063 0.000 1.048 220 K CA 3.051 59.360 56.287 0.038 0.000 0.933 220 K CB -0.294 32.209 32.500 0.005 0.000 0.721 220 K HN 0.107 8.360 8.250 0.006 0.000 0.447 221 E N -1.539 118.711 120.200 0.083 0.000 2.099 221 E HA 0.082 4.487 4.350 0.092 0.000 0.191 221 E C 1.914 178.583 176.600 0.115 0.000 0.962 221 E CA 1.737 58.199 56.400 0.103 0.000 0.826 221 E CB 0.541 30.323 29.700 0.136 0.000 0.788 221 E HN -0.347 8.044 8.360 0.081 0.018 0.461 222 S N 1.373 117.152 115.700 0.133 0.000 2.399 222 S HA -0.343 4.133 4.470 0.010 0.000 0.231 222 S C 2.223 176.981 174.600 0.264 0.000 1.022 222 S CA 3.410 61.700 58.200 0.150 0.000 0.983 222 S CB -0.191 63.147 63.200 0.229 0.000 0.803 222 S HN -0.563 7.841 8.310 0.157 0.000 0.480 223 Q N -0.284 119.646 119.800 0.218 0.000 2.124 223 Q HA -0.255 4.243 4.340 0.263 0.000 0.202 223 Q C 1.661 177.759 176.000 0.165 0.000 0.977 223 Q CA 2.783 58.706 55.803 0.200 0.000 0.850 223 Q CB -0.468 28.346 28.738 0.125 0.000 0.901 223 Q HN 0.387 8.646 8.270 0.172 0.115 0.429 224 A N -1.192 121.703 122.820 0.126 0.000 1.968 224 A HA -0.148 4.217 4.320 0.076 0.000 0.217 224 A C 1.796 179.432 177.584 0.087 0.000 1.169 224 A CA 1.747 53.840 52.037 0.093 0.000 0.638 224 A CB -0.361 18.686 19.000 0.078 0.000 0.812 224 A HN -0.378 7.743 8.150 0.124 0.104 0.446 225 Y N -0.419 119.825 120.300 -0.094 0.000 2.274 225 Y HA -0.351 4.087 4.550 -0.188 0.000 0.290 225 Y C 1.177 176.882 175.900 -0.324 0.000 1.145 225 Y CA 3.106 61.050 58.100 -0.260 0.000 1.203 225 Y CB 0.521 38.731 38.460 -0.415 0.000 0.984 225 Y HN -0.512 7.794 8.280 0.182 0.084 0.533 226 Y N -2.785 117.580 120.300 0.108 0.000 2.883 226 Y HA 0.138 4.662 4.550 -0.043 0.000 0.385 226 Y C -0.897 175.006 175.900 0.005 0.000 1.067 226 Y CA -0.759 57.357 58.100 0.027 0.000 1.682 226 Y CB -1.562 36.939 38.460 0.069 0.000 1.606 226 Y HN -0.325 7.962 8.280 0.188 0.106 0.508 227 Q N 0.905 120.753 119.800 0.079 0.000 3.075 227 Q HA 0.218 4.593 4.340 0.059 0.000 0.318 227 Q C -1.620 174.381 176.000 0.001 0.000 0.907 227 Q CA -0.653 55.177 55.803 0.045 0.000 0.882 227 Q CB 0.869 29.632 28.738 0.041 0.000 1.386 227 Q HN -0.397 7.798 8.270 -0.002 0.074 0.408 228 R N 0.000 120.502 120.500 0.004 0.000 2.786 228 R HA 0.000 4.326 4.340 -0.023 0.000 0.208 228 R CA 0.000 56.087 56.100 -0.022 0.000 0.921 228 R CB 0.000 30.256 30.300 -0.073 0.000 0.687 228 R HN 0.000 8.292 8.270 0.037 0.000 0.535