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 2rqp_1_A DATA FIRST_RESID 150 DATA SEQUENCE GPGMASSPRP KMDAILTEAI KACFQKSGAS VVAIRKYIIH KYPSLELERR DATA SEQUENCE GYLLKQALKR ELNRGVIKQV KGKGASGSFV VVQKSRKT 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 150 G HA2 0.000 nan 3.960 nan 0.000 0.244 150 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 150 G C 0.000 174.902 174.900 0.004 0.000 0.946 150 G CA 0.000 45.102 45.100 0.004 0.000 0.502 151 P HA 0.124 4.546 4.420 0.003 0.000 0.256 151 P C -0.948 176.354 177.300 0.003 0.000 1.688 151 P CA -0.519 62.583 63.100 0.003 0.000 1.162 151 P CB -1.316 30.385 31.700 0.003 0.000 1.870 152 G N 2.559 111.361 108.800 0.003 0.000 2.400 152 G HA2 -0.161 3.801 3.960 0.003 0.000 0.199 152 G HA3 -0.161 3.801 3.960 0.004 0.000 0.199 152 G C -1.443 173.460 174.900 0.004 0.000 1.383 152 G CA -0.504 44.598 45.100 0.004 0.000 1.117 152 G HN -0.485 7.785 8.290 0.003 0.022 0.621 153 M N 2.786 122.388 119.600 0.004 0.000 2.113 153 M HA -0.100 4.383 4.480 0.005 0.000 0.288 153 M C 0.312 176.615 176.300 0.005 0.000 1.225 153 M CA -0.108 55.195 55.300 0.005 0.000 1.148 153 M CB 0.394 32.997 32.600 0.004 0.000 1.388 153 M HN -0.103 8.189 8.290 0.004 0.000 0.469 154 A N 0.167 122.990 122.820 0.006 0.000 1.888 154 A HA -0.178 4.146 4.320 0.007 0.000 0.243 154 A C -1.338 176.250 177.584 0.007 0.000 1.351 154 A CA 0.320 52.361 52.037 0.006 0.000 0.702 154 A CB -1.154 17.850 19.000 0.006 0.000 1.185 154 A HN 0.026 8.180 8.150 0.006 0.000 0.265 155 S N 0.562 116.267 115.700 0.008 0.000 2.588 155 S HA 0.242 4.718 4.470 0.009 0.000 0.275 155 S C -1.315 173.292 174.600 0.011 0.000 1.130 155 S CA -0.623 57.583 58.200 0.009 0.000 0.855 155 S CB 1.435 64.639 63.200 0.008 0.000 1.116 155 S HN -0.116 8.199 8.310 0.008 0.000 0.472 156 S N 2.729 118.436 115.700 0.012 0.000 2.500 156 S HA 0.470 4.949 4.470 0.016 0.000 0.301 156 S C -1.989 172.620 174.600 0.015 0.000 1.092 156 S CA -1.475 56.734 58.200 0.015 0.000 1.030 156 S CB 0.389 63.599 63.200 0.016 0.000 1.031 156 S HN 0.069 8.386 8.310 0.011 0.000 0.483 157 P HA 0.129 4.557 4.420 0.013 0.000 0.271 157 P C -1.150 176.159 177.300 0.015 0.000 1.233 157 P CA -0.322 62.788 63.100 0.016 0.000 0.789 157 P CB 0.580 32.292 31.700 0.020 0.000 0.951 158 R N -0.476 120.032 120.500 0.012 0.000 2.582 158 R HA 0.115 4.461 4.340 0.009 0.000 0.271 158 R C -1.290 175.016 176.300 0.010 0.000 1.078 158 R CA -1.075 55.030 56.100 0.009 0.000 1.127 158 R CB -0.735 29.568 30.300 0.004 0.000 1.038 158 R HN 0.139 8.415 8.270 0.011 0.000 0.500 159 P HA 0.048 4.476 4.420 0.013 0.000 0.269 159 P C -0.791 176.507 177.300 -0.003 0.000 1.215 159 P CA 0.202 63.305 63.100 0.005 0.000 0.780 159 P CB 0.636 32.336 31.700 -0.001 0.000 0.898 160 K N 0.864 121.260 120.400 -0.007 0.000 2.548 160 K HA 0.109 4.419 4.320 -0.018 0.000 0.209 160 K C 1.875 178.449 176.600 -0.043 0.000 1.420 160 K CA 0.671 56.947 56.287 -0.018 0.000 0.985 160 K CB -0.260 32.237 32.500 -0.004 0.000 1.249 160 K HN 0.138 8.386 8.250 -0.003 0.000 0.557 161 M N 1.286 120.855 119.600 -0.051 0.000 2.195 161 M HA -0.412 3.995 4.480 -0.123 0.000 0.260 161 M C 0.670 176.915 176.300 -0.091 0.000 1.066 161 M CA 3.437 58.685 55.300 -0.087 0.000 1.089 161 M CB -0.581 31.978 32.600 -0.068 0.000 1.377 161 M HN 0.103 8.374 8.290 -0.031 0.000 0.411 162 D N -1.774 118.586 120.400 -0.067 0.000 2.104 162 D HA -0.344 4.248 4.640 -0.079 0.000 0.194 162 D C 1.979 178.231 176.300 -0.080 0.000 0.994 162 D CA 4.305 58.262 54.000 -0.071 0.000 0.830 162 D CB -0.589 40.179 40.800 -0.054 0.000 0.959 162 D HN 0.408 8.720 8.370 -0.051 0.027 0.452 163 A N -1.342 121.437 122.820 -0.068 0.000 1.970 163 A HA -0.123 4.157 4.320 -0.066 0.000 0.216 163 A C 1.838 179.372 177.584 -0.083 0.000 1.170 163 A CA 2.448 54.446 52.037 -0.065 0.000 0.645 163 A CB -0.406 18.567 19.000 -0.045 0.000 0.816 163 A HN -0.549 7.566 8.150 -0.057 0.000 0.447 164 I N -0.677 119.834 120.570 -0.098 0.000 2.208 164 I HA -0.479 3.642 4.170 -0.082 0.000 0.245 164 I C 1.759 177.745 176.117 -0.218 0.000 1.097 164 I CA 4.095 65.318 61.300 -0.128 0.000 1.363 164 I CB -0.130 37.786 38.000 -0.140 0.000 1.051 164 I HN -0.333 7.733 8.210 -0.091 0.090 0.413 165 L N -1.541 119.546 121.223 -0.226 0.000 2.270 165 L HA -0.074 4.035 4.340 -0.386 0.000 0.210 165 L C 1.586 178.356 176.870 -0.167 0.000 1.104 165 L CA 2.467 57.151 54.840 -0.259 0.000 0.804 165 L CB -0.972 40.957 42.059 -0.216 0.000 0.937 165 L HN -0.188 7.928 8.230 -0.179 0.006 0.450 166 T N 2.278 116.757 114.554 -0.124 0.000 2.788 166 T HA -0.441 3.852 4.350 -0.096 0.000 0.268 166 T C 1.570 176.221 174.700 -0.082 0.000 1.044 166 T CA 5.839 67.882 62.100 -0.095 0.000 1.139 166 T CB -0.337 68.484 68.868 -0.078 0.000 0.867 166 T HN -0.325 7.733 8.240 -0.121 0.109 0.454 167 E N 1.329 121.480 120.200 -0.082 0.000 2.150 167 E HA -0.312 4.013 4.350 -0.041 0.000 0.193 167 E C 1.647 178.216 176.600 -0.052 0.000 0.985 167 E CA 3.015 59.382 56.400 -0.056 0.000 0.814 167 E CB -0.133 29.541 29.700 -0.044 0.000 0.752 167 E HN -0.067 8.219 8.360 -0.097 0.016 0.466 168 A N -0.320 122.441 122.820 -0.099 0.000 1.855 168 A HA -0.247 4.045 4.320 -0.046 0.000 0.215 168 A C 2.094 179.673 177.584 -0.008 0.000 1.191 168 A CA 3.120 55.107 52.037 -0.085 0.000 0.613 168 A CB -0.754 18.120 19.000 -0.209 0.000 0.829 168 A HN -0.625 7.308 8.150 -0.147 0.128 0.442 169 I N -4.167 116.390 120.570 -0.022 0.000 2.179 169 I HA -0.462 3.791 4.170 0.137 0.000 0.242 169 I C 1.619 177.752 176.117 0.026 0.000 1.088 169 I CA 3.462 64.778 61.300 0.026 0.000 1.357 169 I CB -0.528 37.437 38.000 -0.058 0.000 1.051 169 I HN -0.274 7.894 8.210 -0.070 0.000 0.409 170 K N -1.430 118.955 120.400 -0.025 0.000 2.007 170 K HA -0.386 3.902 4.320 -0.052 0.000 0.206 170 K C 1.814 178.426 176.600 0.021 0.000 1.047 170 K CA 2.604 58.876 56.287 -0.026 0.000 0.937 170 K CB 0.315 32.788 32.500 -0.045 0.000 0.718 170 K HN -0.290 7.933 8.250 -0.045 0.000 0.438 171 A N -2.738 120.092 122.820 0.018 0.000 1.903 171 A HA -0.031 4.305 4.320 0.026 0.000 0.213 171 A C 1.842 179.454 177.584 0.047 0.000 1.185 171 A CA 2.503 54.556 52.037 0.027 0.000 0.628 171 A CB -0.176 18.832 19.000 0.013 0.000 0.830 171 A HN 0.367 8.391 8.150 -0.000 0.126 0.446 172 C N -0.948 118.384 119.300 0.053 0.000 2.518 172 C HA -0.210 4.270 4.460 0.034 0.000 0.279 172 C C 2.140 177.176 174.990 0.077 0.000 1.279 172 C CA 4.522 63.571 59.018 0.051 0.000 1.703 172 C CB -0.325 27.437 27.740 0.037 0.000 2.072 172 C HN -0.224 7.917 8.230 0.040 0.113 0.487 173 F N 1.594 121.526 119.950 -0.031 0.000 2.167 173 F HA -0.578 3.946 4.527 -0.025 -0.012 0.301 173 F C 0.227 176.014 175.800 -0.022 0.000 1.066 173 F CA 4.344 62.327 58.000 -0.028 0.000 1.285 173 F CB 0.007 38.985 39.000 -0.037 0.000 1.032 173 F HN 0.217 8.653 8.300 0.227 0.000 0.495 174 Q N -3.211 116.701 119.800 0.186 0.000 2.107 174 Q HA -0.200 4.210 4.340 0.117 0.000 0.195 174 Q C 1.835 177.845 176.000 0.017 0.000 0.964 174 Q CA 2.093 57.960 55.803 0.106 0.000 0.833 174 Q CB -0.361 28.443 28.738 0.109 0.000 0.910 174 Q HN -0.086 8.260 8.270 0.193 0.039 0.465 175 K N -1.928 118.483 120.400 0.018 0.000 2.031 175 K HA -0.121 4.198 4.320 -0.001 0.000 0.205 175 K C 1.465 178.050 176.600 -0.025 0.000 1.049 175 K CA 2.307 58.593 56.287 -0.001 0.000 0.939 175 K CB 0.470 32.975 32.500 0.009 0.000 0.717 175 K HN -0.663 7.611 8.250 0.040 0.000 0.438 176 S N -5.092 110.588 115.700 -0.034 0.000 2.593 176 S HA 0.130 4.568 4.470 -0.053 0.000 0.235 176 S C -0.903 173.631 174.600 -0.110 0.000 1.059 176 S CA -0.872 57.296 58.200 -0.054 0.000 0.953 176 S CB 2.163 65.347 63.200 -0.027 0.000 0.897 176 S HN 0.050 8.219 8.310 -0.018 0.131 0.507 177 G N 0.699 109.402 108.800 -0.162 0.000 2.788 177 G HA2 -0.230 3.479 3.960 -0.656 0.000 0.686 177 G HA3 -0.230 3.526 3.960 -0.340 0.000 0.686 177 G C -2.658 172.122 174.900 -0.201 0.000 1.147 177 G CA -0.142 44.748 45.100 -0.351 0.000 0.755 177 G HN -0.045 7.987 8.290 -0.103 0.196 0.634 178 A N 1.460 124.161 122.820 -0.199 0.000 2.311 178 A HA 0.320 4.660 4.320 0.034 0.000 0.306 178 A C -1.506 176.139 177.584 0.101 0.000 1.189 178 A CA -0.960 51.132 52.037 0.091 0.000 0.791 178 A CB 1.296 20.485 19.000 0.315 0.000 1.172 178 A HN 0.201 7.958 8.150 -0.655 0.000 0.481 179 S N 3.645 119.369 115.700 0.039 0.000 2.740 179 S HA 0.300 4.813 4.470 0.072 0.000 0.300 179 S C 0.561 175.182 174.600 0.035 0.000 1.147 179 S CA -1.640 56.584 58.200 0.040 0.000 0.871 179 S CB 1.829 65.032 63.200 0.005 0.000 1.173 179 S HN -0.219 8.104 8.310 0.021 0.000 0.510 180 V N -0.946 118.987 119.914 0.032 0.000 2.324 180 V HA -0.321 3.814 4.120 0.026 0.000 0.250 180 V C 1.311 177.425 176.094 0.034 0.000 1.060 180 V CA 3.183 65.500 62.300 0.029 0.000 1.042 180 V CB -0.834 31.004 31.823 0.026 0.000 0.650 180 V HN 0.480 8.690 8.190 0.032 0.000 0.450 181 V N 0.134 120.067 119.914 0.032 0.000 2.358 181 V HA -0.435 3.711 4.120 0.043 0.000 0.246 181 V C 1.624 177.748 176.094 0.050 0.000 1.047 181 V CA 3.922 66.245 62.300 0.038 0.000 1.035 181 V CB -1.246 30.593 31.823 0.028 0.000 0.658 181 V HN -0.590 7.608 8.190 0.025 0.007 0.452 182 A N 0.512 123.357 122.820 0.041 0.000 1.892 182 A HA -0.359 3.996 4.320 0.059 0.000 0.218 182 A C 2.240 179.877 177.584 0.088 0.000 1.188 182 A CA 3.242 55.311 52.037 0.054 0.000 0.631 182 A CB -0.603 18.414 19.000 0.029 0.000 0.822 182 A HN -0.679 7.410 8.150 0.028 0.077 0.447 183 I N -5.448 115.153 120.570 0.052 0.000 2.252 183 I HA -0.521 3.645 4.170 -0.008 0.000 0.245 183 I C 1.844 178.026 176.117 0.109 0.000 1.102 183 I CA 3.359 64.681 61.300 0.036 0.000 1.385 183 I CB -0.666 37.327 38.000 -0.012 0.000 1.064 183 I HN -0.373 7.859 8.210 0.037 0.000 0.414 184 R N 0.734 121.289 120.500 0.092 0.000 2.070 184 R HA -0.407 3.995 4.340 0.104 0.000 0.233 184 R C 2.487 178.866 176.300 0.132 0.000 1.137 184 R CA 4.104 60.265 56.100 0.102 0.000 0.945 184 R CB -0.166 30.178 30.300 0.073 0.000 0.845 184 R HN -0.227 8.019 8.270 0.069 0.066 0.430 185 K N -1.196 119.277 120.400 0.123 0.000 2.211 185 K HA -0.305 4.085 4.320 0.116 0.000 0.204 185 K C 2.242 178.945 176.600 0.171 0.000 1.047 185 K CA 3.021 59.385 56.287 0.129 0.000 0.935 185 K CB -0.249 32.310 32.500 0.098 0.000 0.728 185 K HN 0.476 8.668 8.250 0.103 0.120 0.452 186 Y N 0.862 121.195 120.300 0.056 0.000 2.163 186 Y HA -0.333 4.249 4.550 0.053 0.000 0.288 186 Y C 1.932 177.888 175.900 0.094 0.000 1.136 186 Y CA 3.656 61.789 58.100 0.055 0.000 1.147 186 Y CB -0.084 38.386 38.460 0.016 0.000 0.987 186 Y HN -0.454 7.864 8.280 0.270 0.124 0.509 187 I N -1.250 119.543 120.570 0.372 0.000 2.226 187 I HA -0.465 3.916 4.170 0.353 0.000 0.245 187 I C 2.581 178.811 176.117 0.189 0.000 1.100 187 I CA 2.073 63.545 61.300 0.286 0.000 1.374 187 I CB -1.484 36.646 38.000 0.216 0.000 1.057 187 I HN -0.275 8.142 8.210 0.344 0.000 0.413 188 I N -0.412 120.247 120.570 0.149 0.000 2.142 188 I HA -0.535 3.687 4.170 0.087 0.000 0.240 188 I C 1.529 177.698 176.117 0.085 0.000 1.078 188 I CA 4.381 65.742 61.300 0.102 0.000 1.343 188 I CB -0.019 38.034 38.000 0.088 0.000 1.046 188 I HN 0.037 8.337 8.210 0.160 0.006 0.405 189 H N -1.746 117.319 119.070 -0.008 0.000 2.343 189 H HA -0.145 4.393 4.556 -0.030 0.000 0.303 189 H C 1.589 176.861 175.328 -0.094 0.000 1.068 189 H CA 2.499 58.518 56.048 -0.048 0.000 1.359 189 H CB 0.704 30.431 29.762 -0.057 0.000 1.402 189 H HN 0.163 8.432 8.280 0.187 0.123 0.515 190 K N -2.386 118.021 120.400 0.012 0.000 2.116 190 K HA -0.101 4.199 4.320 -0.034 0.000 0.203 190 K C -0.793 175.902 176.600 0.159 0.000 1.052 190 K CA 1.484 57.688 56.287 -0.138 0.000 0.952 190 K CB 1.044 32.971 32.500 -0.954 0.000 0.729 190 K HN 0.132 8.218 8.250 -0.067 0.123 0.446 191 Y N -3.268 117.001 120.300 -0.052 0.000 2.605 191 Y HA 0.270 4.817 4.550 -0.004 0.000 0.343 191 Y C -1.563 174.345 175.900 0.013 0.000 1.036 191 Y CA -3.054 55.050 58.100 0.007 0.000 1.065 191 Y CB 1.937 40.436 38.460 0.065 0.000 1.288 191 Y HN -0.567 7.706 8.280 0.189 0.120 0.481 192 P HA 0.083 4.493 4.420 -0.016 0.000 0.224 192 P C 0.420 177.750 177.300 0.050 0.000 1.159 192 P CA 1.130 64.214 63.100 -0.026 0.000 0.824 192 P CB 0.786 32.416 31.700 -0.116 0.000 0.833 193 S N 0.073 115.847 115.700 0.125 0.000 2.462 193 S HA -0.271 4.259 4.470 0.100 0.000 0.243 193 S C 1.621 176.299 174.600 0.131 0.000 1.003 193 S CA 2.458 60.749 58.200 0.152 0.000 0.970 193 S CB -1.469 61.883 63.200 0.253 0.000 0.762 193 S HN 0.291 8.694 8.310 0.155 0.000 0.510 194 L N -2.191 119.114 121.223 0.136 0.000 2.270 194 L HA -0.317 4.100 4.340 0.129 0.000 0.217 194 L C 1.650 178.567 176.870 0.078 0.000 1.107 194 L CA 2.558 57.466 54.840 0.113 0.000 0.772 194 L CB -0.760 41.362 42.059 0.104 0.000 0.902 194 L HN -0.764 7.480 8.230 0.156 0.079 0.439 195 E N -0.896 119.340 120.200 0.059 0.000 2.033 195 E HA -0.458 3.912 4.350 0.033 0.000 0.199 195 E C 1.945 178.568 176.600 0.039 0.000 1.011 195 E CA 3.143 59.566 56.400 0.039 0.000 0.815 195 E CB -0.328 29.387 29.700 0.025 0.000 0.755 195 E HN -0.506 7.842 8.360 0.060 0.048 0.451 196 L N -2.054 119.196 121.223 0.045 0.000 2.068 196 L HA -0.131 4.217 4.340 0.013 0.000 0.204 196 L C 2.443 179.353 176.870 0.068 0.000 1.076 196 L CA 2.334 57.196 54.840 0.037 0.000 0.753 196 L CB 0.273 42.351 42.059 0.032 0.000 0.910 196 L HN -0.558 7.703 8.230 0.052 0.000 0.439 197 E N -0.636 119.623 120.200 0.098 0.000 2.204 197 E HA -0.343 4.101 4.350 0.156 0.000 0.195 197 E C 2.599 179.264 176.600 0.109 0.000 0.990 197 E CA 3.078 59.552 56.400 0.123 0.000 0.821 197 E CB -0.363 29.412 29.700 0.126 0.000 0.750 197 E HN -0.229 8.190 8.360 0.097 0.000 0.477 198 R N -3.376 117.177 120.500 0.088 0.000 2.249 198 R HA -0.303 4.085 4.340 0.081 0.000 0.230 198 R C 0.857 177.201 176.300 0.072 0.000 1.121 198 R CA 2.427 58.572 56.100 0.075 0.000 0.997 198 R CB -0.185 30.150 30.300 0.059 0.000 0.867 198 R HN 0.198 8.375 8.270 0.081 0.141 0.465 199 R N -1.705 118.843 120.500 0.080 0.000 2.391 199 R HA -0.076 4.301 4.340 0.063 0.000 0.225 199 R C 0.413 176.784 176.300 0.119 0.000 1.079 199 R CA -0.197 55.952 56.100 0.083 0.000 1.147 199 R CB -0.294 30.043 30.300 0.061 0.000 1.103 199 R HN -0.661 7.603 8.270 0.082 0.054 0.499 200 G N -1.325 107.538 108.800 0.105 0.000 2.402 200 G HA2 -0.383 3.620 3.960 0.073 0.000 0.300 200 G HA3 -0.383 3.618 3.960 0.069 0.000 0.300 200 G C -0.458 174.511 174.900 0.114 0.000 0.987 200 G CA 1.386 46.540 45.100 0.089 0.000 0.881 200 G HN -0.129 8.052 8.290 0.093 0.165 0.512 201 Y N -0.716 119.593 120.300 0.015 0.000 2.153 201 Y HA -0.286 4.269 4.550 0.009 0.000 0.289 201 Y C 0.420 176.324 175.900 0.006 0.000 1.119 201 Y CA 3.394 61.500 58.100 0.011 0.000 1.116 201 Y CB 0.473 38.941 38.460 0.014 0.000 1.004 201 Y HN -0.954 7.444 8.280 0.243 0.028 0.501 202 L N -4.530 116.708 121.223 0.024 0.000 2.102 202 L HA -0.164 4.037 4.340 -0.232 0.000 0.202 202 L C 2.081 178.909 176.870 -0.070 0.000 1.076 202 L CA 2.408 57.202 54.840 -0.077 0.000 0.761 202 L CB -0.013 42.070 42.059 0.040 0.000 0.921 202 L HN -0.295 8.056 8.230 0.202 0.000 0.444 203 L N -3.982 117.232 121.223 -0.016 0.000 2.068 203 L HA -0.214 4.093 4.340 -0.056 0.000 0.204 203 L C 1.520 178.370 176.870 -0.033 0.000 1.076 203 L CA 3.163 57.986 54.840 -0.029 0.000 0.753 203 L CB -0.754 41.304 42.059 -0.001 0.000 0.910 203 L HN -0.463 7.785 8.230 0.030 0.000 0.439 204 K N -0.699 119.695 120.400 -0.011 0.000 2.057 204 K HA -0.435 3.881 4.320 -0.006 0.000 0.207 204 K C 2.165 178.743 176.600 -0.037 0.000 1.049 204 K CA 3.294 59.575 56.287 -0.010 0.000 0.931 204 K CB -0.659 31.850 32.500 0.015 0.000 0.714 204 K HN 0.003 8.184 8.250 0.012 0.077 0.440 205 Q N -1.198 118.558 119.800 -0.072 0.000 2.096 205 Q HA -0.272 4.020 4.340 -0.080 0.000 0.204 205 Q C 2.279 178.223 176.000 -0.093 0.000 0.982 205 Q CA 3.099 58.838 55.803 -0.106 0.000 0.850 205 Q CB -0.570 28.045 28.738 -0.205 0.000 0.901 205 Q HN -0.338 7.886 8.270 -0.077 0.000 0.422 206 A N -0.023 122.741 122.820 -0.095 0.000 1.854 206 A HA -0.277 3.990 4.320 -0.088 0.000 0.214 206 A C 2.020 179.562 177.584 -0.070 0.000 1.192 206 A CA 3.095 55.080 52.037 -0.086 0.000 0.611 206 A CB -0.498 18.448 19.000 -0.090 0.000 0.832 206 A HN -0.656 7.357 8.150 -0.099 0.077 0.442 207 L N -1.423 119.765 121.223 -0.058 0.000 1.994 207 L HA -0.252 4.060 4.340 -0.048 0.000 0.208 207 L C 1.903 178.755 176.870 -0.030 0.000 1.071 207 L CA 3.046 57.862 54.840 -0.040 0.000 0.745 207 L CB -0.744 41.302 42.059 -0.023 0.000 0.892 207 L HN 0.540 8.619 8.230 -0.058 0.116 0.431 208 K N -1.422 118.963 120.400 -0.025 0.000 2.148 208 K HA -0.319 3.996 4.320 -0.008 0.000 0.204 208 K C 1.708 178.290 176.600 -0.030 0.000 1.050 208 K CA 2.837 59.113 56.287 -0.018 0.000 0.942 208 K CB -0.790 31.703 32.500 -0.012 0.000 0.724 208 K HN 0.641 8.742 8.250 -0.028 0.133 0.446 209 R N -0.582 119.891 120.500 -0.045 0.000 2.105 209 R HA -0.344 3.971 4.340 -0.042 0.000 0.239 209 R C 2.342 178.612 176.300 -0.050 0.000 1.135 209 R CA 3.577 59.647 56.100 -0.049 0.000 0.967 209 R CB -0.349 29.914 30.300 -0.062 0.000 0.861 209 R HN 0.212 8.238 8.270 -0.052 0.213 0.442 210 E N -0.845 119.321 120.200 -0.057 0.000 2.046 210 E HA -0.250 4.056 4.350 -0.074 0.000 0.190 210 E C 2.099 178.664 176.600 -0.059 0.000 0.982 210 E CA 3.134 59.491 56.400 -0.071 0.000 0.800 210 E CB -0.440 29.204 29.700 -0.093 0.000 0.756 210 E HN -0.726 7.584 8.360 -0.057 0.016 0.449 211 L N -0.670 120.530 121.223 -0.039 0.000 2.046 211 L HA -0.407 3.944 4.340 -0.022 -0.025 0.208 211 L C 2.556 179.416 176.870 -0.016 0.000 1.077 211 L CA 3.576 58.405 54.840 -0.018 0.000 0.747 211 L CB -0.253 41.809 42.059 0.006 0.000 0.896 211 L HN -0.455 7.692 8.230 -0.035 0.062 0.432 212 N N -0.274 118.415 118.700 -0.018 0.000 2.381 212 N HA -0.188 4.547 4.740 -0.008 0.000 0.182 212 N C 0.982 176.480 175.510 -0.019 0.000 1.025 212 N CA 2.817 55.858 53.050 -0.015 0.000 0.888 212 N CB 0.018 38.495 38.487 -0.016 0.000 0.965 212 N HN 0.569 8.805 8.380 -0.022 0.131 0.438 213 R N -2.604 117.879 120.500 -0.029 0.000 2.066 213 R HA -0.014 4.311 4.340 -0.025 0.000 0.224 213 R C 0.644 176.926 176.300 -0.029 0.000 1.122 213 R CA 1.249 57.330 56.100 -0.031 0.000 0.974 213 R CB 1.028 31.302 30.300 -0.043 0.000 0.871 213 R HN -0.734 7.350 8.270 -0.035 0.164 0.435 214 G N -3.975 104.803 108.800 -0.038 0.000 5.648 214 G HA2 0.154 4.103 3.960 -0.018 0.000 0.192 214 G HA3 0.154 4.088 3.960 -0.043 0.000 0.192 214 G C -0.858 174.017 174.900 -0.041 0.000 0.694 214 G CA 0.414 45.493 45.100 -0.035 0.000 0.654 214 G HN 0.091 8.354 8.290 -0.045 0.000 0.324 215 V N -0.738 119.159 119.914 -0.029 0.000 5.083 215 V HA -0.580 3.598 4.120 0.003 -0.056 0.286 215 V C -1.069 174.992 176.094 -0.056 0.000 0.428 215 V CA 0.981 63.272 62.300 -0.015 0.000 0.750 215 V CB -1.918 29.910 31.823 0.008 0.000 0.642 215 V HN 0.559 8.624 8.190 -0.024 0.111 1.362 216 I N -4.777 115.735 120.570 -0.097 0.000 6.450 216 I HA -0.421 3.648 4.170 -0.169 0.000 0.126 216 I C -1.987 173.939 176.117 -0.319 0.000 1.777 216 I CA 1.248 62.436 61.300 -0.186 0.000 2.236 216 I CB -1.252 36.647 38.000 -0.168 0.000 3.397 216 I HN -0.266 7.816 8.210 -0.075 0.083 0.226 217 K N -0.483 119.778 120.400 -0.232 0.000 2.699 217 K HA 0.135 4.238 4.320 -0.362 0.000 0.210 217 K C -1.375 175.070 176.600 -0.258 0.000 1.076 217 K CA -0.513 55.621 56.287 -0.255 0.000 1.109 217 K CB 0.464 32.878 32.500 -0.142 0.000 0.862 217 K HN -0.670 7.459 8.250 -0.161 0.024 0.470 218 Q N -2.120 117.527 119.800 -0.255 0.000 2.406 218 Q HA 0.207 4.567 4.340 -0.322 -0.213 0.244 218 Q C -0.649 175.223 176.000 -0.213 0.000 0.884 218 Q CA -0.615 55.035 55.803 -0.256 0.000 0.813 218 Q CB 1.878 30.489 28.738 -0.212 0.000 1.368 218 Q HN -0.423 7.618 8.270 -0.251 0.079 0.439 219 V N 3.270 123.056 119.914 -0.213 0.000 2.426 219 V HA -0.191 3.835 4.120 -0.156 0.000 0.242 219 V C 0.169 176.185 176.094 -0.130 0.000 1.036 219 V CA 2.302 64.504 62.300 -0.163 0.000 1.044 219 V CB 0.612 32.346 31.823 -0.149 0.000 0.688 219 V HN -0.036 8.009 8.190 -0.242 0.000 0.462 220 K N -2.999 117.319 120.400 -0.138 0.000 2.279 220 K HA 0.140 4.410 4.320 -0.082 0.000 0.238 220 K C -0.231 176.309 176.600 -0.100 0.000 1.084 220 K CA -1.287 54.940 56.287 -0.099 0.000 0.885 220 K CB 2.162 34.617 32.500 -0.075 0.000 1.319 220 K HN -0.660 7.486 8.250 -0.173 0.000 0.494 221 G N -0.781 107.987 108.800 -0.054 0.000 2.486 221 G HA2 0.028 3.970 3.960 -0.030 0.000 0.272 221 G HA3 0.028 3.985 3.960 -0.004 0.000 0.272 221 G C -1.541 173.369 174.900 0.017 0.000 1.426 221 G CA -0.367 44.720 45.100 -0.022 0.000 1.058 221 G HN -0.387 7.877 8.290 -0.042 0.000 0.531 222 K N -2.441 118.013 120.400 0.091 0.000 3.271 222 K HA 0.297 4.786 4.320 0.281 0.000 0.192 222 K C -1.189 175.488 176.600 0.129 0.000 1.108 222 K CA -0.466 55.952 56.287 0.219 0.000 0.902 222 K CB -0.497 32.228 32.500 0.376 0.000 0.889 222 K HN 0.004 8.294 8.250 0.067 0.000 0.520 223 G N 0.801 109.648 108.800 0.079 0.000 2.201 223 G HA2 -0.183 3.805 3.960 0.047 0.000 0.102 223 G HA3 -0.183 3.800 3.960 0.038 0.000 0.102 223 G C -0.483 174.434 174.900 0.029 0.000 0.833 223 G CA 0.801 45.929 45.100 0.047 0.000 1.207 223 G HN -0.566 7.765 8.290 0.069 0.000 0.435 224 A N 0.821 123.652 122.820 0.019 0.000 2.032 224 A HA -0.007 4.318 4.320 0.009 0.000 0.221 224 A C 0.776 178.365 177.584 0.008 0.000 1.165 224 A CA 1.729 53.773 52.037 0.011 0.000 0.645 224 A CB -0.298 18.706 19.000 0.006 0.000 0.807 224 A HN 0.242 8.404 8.150 0.020 0.000 0.453 225 S N -2.207 113.499 115.700 0.009 0.000 2.477 225 S HA 0.029 4.496 4.470 -0.004 0.000 0.261 225 S C 1.240 175.843 174.600 0.004 0.000 1.197 225 S CA -0.406 57.794 58.200 0.001 0.000 1.015 225 S CB 0.816 64.011 63.200 -0.008 0.000 1.077 225 S HN -0.768 7.512 8.310 0.016 0.040 0.505 226 G N -0.459 108.338 108.800 -0.005 0.000 3.392 226 G HA2 -0.070 3.892 3.960 0.002 0.000 0.247 226 G HA3 -0.070 3.883 3.960 -0.011 0.000 0.247 226 G C -1.051 173.857 174.900 0.013 0.000 1.161 226 G CA -0.196 44.903 45.100 -0.002 0.000 1.739 226 G HN 0.104 8.385 8.290 -0.015 0.000 0.619 227 S N -1.392 114.329 115.700 0.035 0.000 3.654 227 S HA -0.406 4.115 4.470 0.085 0.000 0.640 227 S C -0.826 173.844 174.600 0.115 0.000 2.223 227 S CA 1.826 60.072 58.200 0.076 0.000 2.391 227 S CB 0.642 63.884 63.200 0.069 0.000 0.328 227 S HN -0.250 7.970 8.310 0.029 0.107 1.790 228 F N 3.629 123.569 119.950 -0.017 0.000 2.518 228 F HA -0.143 4.494 4.527 -0.022 -0.124 0.375 228 F C -0.352 175.434 175.800 -0.023 0.000 1.097 228 F CA 1.577 59.565 58.000 -0.020 0.000 1.108 228 F CB 0.172 39.162 39.000 -0.017 0.000 1.078 228 F HN 0.205 8.670 8.300 0.275 0.000 0.564 229 V N 6.819 126.538 119.914 -0.325 0.000 2.555 229 V HA 0.158 4.179 4.120 -0.164 0.000 0.302 229 V C -1.551 174.303 176.094 -0.401 0.000 1.038 229 V CA -1.525 60.616 62.300 -0.264 0.000 0.887 229 V CB 3.427 35.153 31.823 -0.163 0.000 0.991 229 V HN -0.157 7.798 8.190 -0.393 0.000 0.434 230 V N 7.195 126.940 119.914 -0.282 0.000 2.564 230 V HA 0.193 4.178 4.120 -0.323 -0.059 0.259 230 V C -1.276 174.694 176.094 -0.206 0.000 0.936 230 V CA -0.901 61.235 62.300 -0.274 0.000 0.867 230 V CB -0.422 31.259 31.823 -0.237 0.000 1.076 230 V HN 0.196 8.273 8.190 -0.188 0.000 0.476 231 V N -0.522 119.253 119.914 -0.232 0.000 3.899 231 V HA -0.564 3.427 4.120 -0.214 0.000 0.553 231 V C 0.541 176.574 176.094 -0.101 0.000 0.722 231 V CA 1.263 63.428 62.300 -0.226 0.000 2.125 231 V CB -0.648 30.908 31.823 -0.445 0.000 2.498 231 V HN -0.161 7.885 8.190 -0.240 0.000 0.525 232 Q N 1.477 121.257 119.800 -0.033 0.000 2.137 232 Q HA -0.286 4.053 4.340 -0.003 0.000 0.198 232 Q C 2.429 178.464 176.000 0.059 0.000 0.960 232 Q CA 3.187 59.002 55.803 0.021 0.000 0.847 232 Q CB -0.161 28.605 28.738 0.046 0.000 0.915 232 Q HN 0.591 8.839 8.270 -0.036 0.000 0.448 233 K N -2.158 118.323 120.400 0.134 0.000 2.152 233 K HA -0.195 4.412 4.320 0.120 -0.214 0.206 233 K C 0.567 177.222 176.600 0.091 0.000 1.048 233 K CA 2.336 58.718 56.287 0.158 0.000 0.933 233 K CB -0.287 32.416 32.500 0.338 0.000 0.721 233 K HN -0.054 8.308 8.250 0.187 0.000 0.447 234 S N -4.688 111.041 115.700 0.049 0.000 2.977 234 S HA 0.057 4.551 4.470 0.039 0.000 0.250 234 S C -2.166 172.429 174.600 -0.010 0.000 1.005 234 S CA -0.940 57.275 58.200 0.024 0.000 1.081 234 S CB 0.448 63.663 63.200 0.025 0.000 1.018 234 S HN -0.547 7.754 8.310 0.025 0.025 0.539 235 R N 2.859 123.350 120.500 -0.015 0.000 2.710 235 R HA -0.246 4.061 4.340 -0.068 -0.008 0.301 235 R C -0.394 175.905 176.300 -0.003 0.000 1.331 235 R CA 0.663 56.745 56.100 -0.031 0.000 0.996 235 R CB -1.355 28.931 30.300 -0.023 0.000 1.075 235 R HN -0.886 7.272 8.270 0.002 0.113 0.500 236 K N 3.390 123.795 120.400 0.008 0.000 2.143 236 K HA -0.073 4.283 4.320 0.061 0.000 0.239 236 K C 0.224 176.856 176.600 0.054 0.000 1.048 236 K CA 0.560 56.885 56.287 0.064 0.000 0.867 236 K CB 0.864 33.464 32.500 0.166 0.000 1.088 236 K HN -0.046 8.179 8.250 -0.027 0.009 0.510 237 T N 0.000 114.595 114.554 0.069 0.000 3.816 237 T HA 0.000 4.372 4.350 0.037 0.000 0.228 237 T CA 0.000 62.131 62.100 0.051 0.000 1.349 237 T CB 0.000 68.890 68.868 0.036 0.000 0.612 237 T HN 0.000 8.289 8.240 0.081 0.000 0.658