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 1hre_1_A DATA FIRST_RESID 175 DATA SEQUENCE GTSHLVKcAE KEKTFcVNGG EcFMVKDLSN PSRYLcKcQP GFTGARcTEN DATA SEQUENCE VPMKVQNQEK AEELYQK 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 175 G HA2 0.000 nan 3.960 nan 0.000 0.244 175 G HA3 0.000 3.984 3.960 0.040 0.000 0.244 175 G C 0.000 174.893 174.900 -0.012 0.000 0.946 175 G CA 0.000 45.120 45.100 0.034 0.000 0.502 176 T N -0.444 114.091 114.554 -0.033 0.000 4.386 176 T HA -0.251 4.061 4.350 -0.063 0.000 0.320 176 T C -0.872 173.767 174.700 -0.101 0.000 0.916 176 T CA 1.022 63.088 62.100 -0.057 0.000 2.028 176 T CB -0.742 68.107 68.868 -0.032 0.000 1.935 176 T HN 0.078 8.303 8.240 -0.026 0.000 0.894 177 S N -0.261 115.355 115.700 -0.140 0.000 4.167 177 S HA 0.090 4.399 4.470 -0.268 0.000 0.168 177 S C -0.610 173.664 174.600 -0.543 0.000 1.032 177 S CA -0.193 57.869 58.200 -0.229 0.000 1.146 177 S CB 0.420 63.598 63.200 -0.037 0.000 1.888 177 S HN 0.012 8.206 8.310 -0.106 0.052 0.844 178 H N -1.354 117.707 119.070 -0.015 0.000 3.049 178 H HA 0.232 4.786 4.556 -0.004 0.000 0.212 178 H C -0.043 175.287 175.328 0.003 0.000 0.894 178 H CA -0.360 55.682 56.048 -0.010 0.000 0.968 178 H CB 1.545 31.294 29.762 -0.022 0.000 1.271 178 H HN 0.128 8.428 8.280 0.034 0.000 0.531 179 L N 0.214 121.504 121.223 0.111 0.000 2.453 179 L HA -0.164 4.235 4.340 0.099 0.000 0.274 179 L C 0.587 177.540 176.870 0.139 0.000 1.270 179 L CA 0.629 55.536 54.840 0.111 0.000 0.822 179 L CB 0.560 42.660 42.059 0.068 0.000 1.091 179 L HN -0.220 8.066 8.230 0.094 0.000 0.546 180 V N -0.656 119.369 119.914 0.184 0.000 3.392 180 V HA 0.005 4.184 4.120 0.099 0.000 0.285 180 V C -1.359 174.790 176.094 0.092 0.000 1.582 180 V CA -1.380 60.990 62.300 0.117 0.000 1.034 180 V CB 1.558 33.419 31.823 0.063 0.000 0.846 180 V HN -0.110 8.223 8.190 0.238 0.000 0.431 181 K N -1.400 119.083 120.400 0.139 0.000 7.525 181 K HA -0.459 3.520 4.320 -0.791 -0.133 0.614 181 K C -0.750 175.726 176.600 -0.207 0.000 2.593 181 K CA 1.230 57.306 56.287 -0.351 0.000 1.986 181 K CB -0.818 31.416 32.500 -0.443 0.000 1.989 181 K HN -0.408 8.078 8.250 0.393 0.000 0.290 182 c N 2.288 120.742 118.600 -0.244 0.000 2.170 182 c HA -0.173 4.403 4.570 0.010 0.000 0.209 182 c C -0.215 173.826 174.090 -0.081 0.000 3.001 182 c CA 0.825 57.112 56.329 -0.069 0.000 1.733 182 c CB 0.034 42.536 42.510 -0.014 0.000 1.883 182 c HN 0.366 8.225 8.230 -0.423 0.117 0.397 183 A N -2.969 119.815 122.820 -0.060 0.000 2.588 183 A HA 0.174 4.454 4.320 -0.067 0.000 0.309 183 A C -1.810 175.743 177.584 -0.052 0.000 1.173 183 A CA -0.245 51.760 52.037 -0.054 0.000 0.631 183 A CB 1.223 20.206 19.000 -0.028 0.000 1.364 183 A HN -0.793 7.330 8.150 -0.045 0.000 0.526 184 E N -1.889 118.287 120.200 -0.041 0.000 2.358 184 E HA -0.279 4.043 4.350 -0.047 0.000 0.195 184 E C 0.104 176.682 176.600 -0.036 0.000 1.010 184 E CA 2.289 58.666 56.400 -0.039 0.000 0.856 184 E CB -0.092 29.591 29.700 -0.028 0.000 0.795 184 E HN 0.347 8.687 8.360 -0.034 0.000 0.504 185 K N -6.757 113.625 120.400 -0.031 0.000 2.373 185 K HA 0.088 4.389 4.320 -0.031 0.000 0.202 185 K C 0.436 177.015 176.600 -0.035 0.000 1.025 185 K CA 0.140 56.410 56.287 -0.029 0.000 1.115 185 K CB -0.273 32.216 32.500 -0.019 0.000 0.858 185 K HN -0.184 7.998 8.250 -0.028 0.051 0.525 186 E N -2.546 117.630 120.200 -0.040 0.000 2.702 186 E HA 0.129 4.435 4.350 -0.074 0.000 0.225 186 E C -0.094 176.462 176.600 -0.073 0.000 0.942 186 E CA -0.058 56.310 56.400 -0.053 0.000 1.210 186 E CB 2.218 31.919 29.700 0.001 0.000 1.143 186 E HN -0.586 7.560 8.360 -0.040 0.190 0.544 187 K N 0.090 120.453 120.400 -0.061 0.000 2.632 187 K HA -0.115 4.182 4.320 -0.037 0.000 0.196 187 K C 0.526 177.094 176.600 -0.054 0.000 1.023 187 K CA 0.974 57.228 56.287 -0.055 0.000 1.098 187 K CB -1.292 31.165 32.500 -0.072 0.000 0.862 187 K HN -0.688 7.528 8.250 -0.057 0.000 0.504 188 T N -1.377 113.128 114.554 -0.082 0.000 2.881 188 T HA -0.286 4.081 4.350 -0.092 -0.073 0.270 188 T C 0.443 175.081 174.700 -0.103 0.000 1.068 188 T CA 1.989 64.029 62.100 -0.100 0.000 1.131 188 T CB -1.495 67.301 68.868 -0.121 0.000 0.871 188 T HN -0.484 7.538 8.240 -0.099 0.158 0.479 189 F N 2.039 121.865 119.950 -0.206 0.000 2.236 189 F HA -0.317 4.116 4.527 -0.156 0.000 0.302 189 F C -0.285 175.461 175.800 -0.090 0.000 1.073 189 F CA 2.292 60.200 58.000 -0.154 0.000 1.336 189 F CB 0.363 39.292 39.000 -0.120 0.000 1.040 189 F HN -0.636 7.632 8.300 -0.020 0.020 0.507 190 c N -6.364 112.258 118.600 0.036 0.000 3.205 190 c HA 0.234 4.753 4.570 -0.085 0.000 0.372 190 c C -2.038 171.999 174.090 -0.088 0.000 1.892 190 c CA -2.700 53.616 56.329 -0.023 0.000 1.516 190 c CB 1.537 44.078 42.510 0.051 0.000 2.371 190 c HN -0.545 7.560 8.230 0.058 0.160 0.468 191 V N 0.509 120.354 119.914 -0.114 0.000 3.613 191 V HA 0.056 4.118 4.120 -0.097 0.000 0.181 191 V C -0.616 175.386 176.094 -0.153 0.000 1.225 191 V CA -0.168 62.060 62.300 -0.120 0.000 1.450 191 V CB 0.971 32.730 31.823 -0.107 0.000 1.447 191 V HN -0.423 7.693 8.190 -0.123 0.000 0.460 192 N N -0.018 118.549 118.700 -0.220 0.000 2.295 192 N HA -0.063 4.598 4.740 -0.132 0.000 0.273 192 N C 1.194 176.500 175.510 -0.340 0.000 1.318 192 N CA 0.667 53.575 53.050 -0.235 0.000 0.935 192 N CB -0.050 38.323 38.487 -0.191 0.000 1.061 192 N HN 0.001 8.245 8.380 -0.228 0.000 0.462 193 G N -1.302 107.278 108.800 -0.367 0.000 3.901 193 G HA2 -0.323 3.575 3.960 -0.103 0.000 0.234 193 G HA3 -0.323 3.488 3.960 -0.248 0.000 0.234 193 G C -0.467 174.275 174.900 -0.264 0.000 0.906 193 G CA 1.071 46.014 45.100 -0.262 0.000 0.722 193 G HN 0.072 8.201 8.290 -0.270 0.000 1.399 194 G N 0.338 108.944 108.800 -0.323 0.000 2.960 194 G HA2 -0.302 3.800 3.960 -0.100 0.000 0.267 194 G HA3 -0.302 3.555 3.960 -0.171 0.000 0.267 194 G C -0.841 174.012 174.900 -0.079 0.000 1.492 194 G CA 0.604 45.608 45.100 -0.160 0.000 0.953 194 G HN 0.061 8.061 8.290 -0.483 0.000 0.555 195 E N -2.158 118.024 120.200 -0.031 0.000 3.132 195 E HA 0.201 4.435 4.350 -0.195 0.000 0.241 195 E C -0.535 175.940 176.600 -0.207 0.000 1.196 195 E CA -1.357 54.985 56.400 -0.098 0.000 0.869 195 E CB 0.116 29.892 29.700 0.127 0.000 1.387 195 E HN 0.155 8.614 8.360 0.012 -0.092 0.393 196 c N 2.948 121.395 118.600 -0.255 0.000 2.657 196 c HA -0.009 4.623 4.570 -0.025 -0.077 0.420 196 c C -0.919 172.872 174.090 -0.499 0.000 1.323 196 c CA 0.740 56.962 56.329 -0.178 0.000 1.894 196 c CB -0.529 41.941 42.510 -0.066 0.000 2.681 196 c HN 0.504 8.608 8.230 -0.210 0.000 0.613 197 F N 7.130 127.080 119.950 -0.000 0.000 2.565 197 F HA 0.393 4.904 4.527 -0.026 0.000 0.313 197 F C -2.419 173.280 175.800 -0.168 0.000 1.091 197 F CA -0.799 57.168 58.000 -0.055 0.000 0.915 197 F CB 4.677 43.632 39.000 -0.075 0.000 1.208 197 F HN -0.040 8.396 8.300 0.091 -0.081 0.453 198 M N -0.763 118.863 119.600 0.043 0.000 2.378 198 M HA 0.305 4.591 4.480 -0.323 0.000 0.289 198 M C -2.738 173.528 176.300 -0.058 0.000 1.136 198 M CA -0.732 54.452 55.300 -0.194 0.000 0.917 198 M CB 3.571 35.975 32.600 -0.327 0.000 1.669 198 M HN 0.035 8.431 8.290 0.176 0.000 0.461 199 V N 1.526 121.382 119.914 -0.096 0.000 2.975 199 V HA 0.168 4.289 4.120 0.001 0.000 0.318 199 V C -0.316 175.751 176.094 -0.044 0.000 1.077 199 V CA -1.477 60.798 62.300 -0.043 0.000 1.000 199 V CB 2.823 34.613 31.823 -0.055 0.000 1.066 199 V HN 0.303 8.467 8.190 -0.163 -0.072 0.452 200 K N 1.576 121.967 120.400 -0.016 0.000 2.464 200 K HA 0.154 4.461 4.320 -0.022 0.000 0.252 200 K C -1.215 175.376 176.600 -0.016 0.000 1.000 200 K CA -1.269 55.010 56.287 -0.012 0.000 0.951 200 K CB 0.092 32.597 32.500 0.009 0.000 1.183 200 K HN 0.059 8.309 8.250 0.001 0.000 0.445 201 D N 2.079 122.464 120.400 -0.026 0.000 10.092 201 D HA -0.284 4.338 4.640 -0.029 0.000 0.312 201 D C -0.939 175.336 176.300 -0.042 0.000 2.843 201 D CA 1.095 55.078 54.000 -0.029 0.000 2.551 201 D CB 0.654 41.443 40.800 -0.019 0.000 1.086 201 D HN 0.228 8.580 8.370 -0.030 0.000 0.830 202 L N 2.093 123.288 121.223 -0.046 0.000 1.243 202 L HA 0.031 4.330 4.340 -0.068 0.000 0.062 202 L C -1.042 175.797 176.870 -0.051 0.000 1.505 202 L CA 1.546 56.349 54.840 -0.060 0.000 1.129 202 L CB 0.086 42.102 42.059 -0.071 0.000 2.290 202 L HN -0.045 8.161 8.230 -0.040 0.000 0.443 203 S N -2.443 113.229 115.700 -0.046 0.000 2.138 203 S HA 0.025 4.475 4.470 -0.033 0.000 0.214 203 S C -1.073 173.506 174.600 -0.035 0.000 0.829 203 S CA 0.639 58.816 58.200 -0.038 0.000 1.385 203 S CB 1.587 64.763 63.200 -0.040 0.000 0.905 203 S HN -0.146 8.135 8.310 -0.048 0.000 0.374 204 N N 0.246 118.921 118.700 -0.041 0.000 2.658 204 N HA 0.287 5.008 4.740 -0.033 0.000 0.238 204 N C -2.813 172.664 175.510 -0.056 0.000 1.495 204 N CA -1.501 51.525 53.050 -0.040 0.000 0.883 204 N CB 0.202 38.668 38.487 -0.034 0.000 1.463 204 N HN -0.267 8.084 8.380 -0.048 0.000 0.531 205 P HA 0.014 4.379 4.420 -0.092 0.000 0.278 205 P C 0.011 177.239 177.300 -0.120 0.000 1.270 205 P CA 0.025 63.073 63.100 -0.087 0.000 0.800 205 P CB 0.248 31.904 31.700 -0.072 0.000 1.142 206 S N -5.031 110.553 115.700 -0.193 0.000 3.315 206 S HA -0.279 3.891 4.470 -0.499 0.000 0.283 206 S C -0.648 173.715 174.600 -0.395 0.000 1.279 206 S CA 1.124 59.124 58.200 -0.332 0.000 0.984 206 S CB -0.306 62.797 63.200 -0.161 0.000 1.184 206 S HN 0.024 8.296 8.310 -0.184 -0.072 0.653 207 R N -1.022 119.305 120.500 -0.289 0.000 2.459 207 R HA -0.009 4.235 4.340 -0.158 0.000 0.301 207 R C -0.639 175.476 176.300 -0.309 0.000 1.286 207 R CA -1.057 54.910 56.100 -0.223 0.000 1.046 207 R CB -1.857 28.357 30.300 -0.143 0.000 1.071 207 R HN -0.173 7.916 8.270 -0.232 0.041 0.512 208 Y N 4.013 124.154 120.300 -0.263 0.000 2.624 208 Y HA -0.004 4.600 4.550 -0.287 -0.226 0.354 208 Y C -0.604 174.671 175.900 -1.043 0.000 1.051 208 Y CA 0.476 58.273 58.100 -0.506 0.000 1.377 208 Y CB -0.479 37.723 38.460 -0.430 0.000 1.168 208 Y HN -0.361 7.825 8.280 -0.156 0.000 0.525 209 L N 3.851 124.831 121.223 -0.404 0.000 2.431 209 L HA 0.322 4.289 4.340 -0.621 0.000 0.266 209 L C -2.249 174.603 176.870 -0.030 0.000 0.978 209 L CA -1.220 53.426 54.840 -0.324 0.000 0.822 209 L CB 4.050 46.033 42.059 -0.126 0.000 1.310 209 L HN -0.291 7.858 8.230 -0.136 0.000 0.409 210 c N 4.524 123.154 118.600 0.051 0.000 2.379 210 c HA 0.219 5.048 4.570 0.114 -0.192 0.323 210 c C -0.927 173.235 174.090 0.119 0.000 1.262 210 c CA -1.372 55.025 56.329 0.113 0.000 1.581 210 c CB 1.949 44.535 42.510 0.127 0.000 2.221 210 c HN 0.295 8.567 8.230 0.071 0.000 0.497 211 K N 4.119 124.604 120.400 0.141 0.000 2.284 211 K HA 0.112 4.495 4.320 0.105 0.000 0.287 211 K C -0.528 176.129 176.600 0.093 0.000 1.081 211 K CA -0.948 55.414 56.287 0.124 0.000 0.910 211 K CB 0.460 33.058 32.500 0.164 0.000 1.088 211 K HN -0.018 8.267 8.250 0.175 0.070 0.478 212 c N 7.266 125.922 118.600 0.093 0.000 2.610 212 c HA 0.021 4.632 4.570 0.068 0.000 0.382 212 c C 0.636 174.831 174.090 0.175 0.000 1.287 212 c CA 0.299 56.703 56.329 0.124 0.000 1.640 212 c CB -2.236 40.365 42.510 0.152 0.000 2.335 212 c HN 0.757 9.041 8.230 0.090 0.000 0.577 213 Q N 6.510 126.433 119.800 0.205 0.000 2.428 213 Q HA 0.022 4.449 4.340 0.144 0.000 0.276 213 Q C -1.807 174.323 176.000 0.217 0.000 1.059 213 Q CA -1.484 54.444 55.803 0.208 0.000 0.923 213 Q CB -0.136 28.735 28.738 0.221 0.000 1.283 213 Q HN -0.015 8.351 8.270 0.160 0.000 0.447 214 P HA -0.261 4.188 4.420 0.050 0.000 0.250 214 P C -0.504 176.801 177.300 0.009 0.000 1.161 214 P CA 1.428 64.563 63.100 0.060 0.000 0.863 214 P CB -0.791 30.933 31.700 0.041 0.000 0.827 215 G N 1.019 109.782 108.800 -0.062 0.000 2.321 215 G HA2 -0.196 3.616 3.960 -0.246 0.000 0.174 215 G HA3 -0.196 3.544 3.960 -0.367 0.000 0.174 215 G C -2.101 172.394 174.900 -0.674 0.000 1.008 215 G CA 0.048 44.959 45.100 -0.316 0.000 0.739 215 G HN -0.189 8.094 8.290 -0.012 0.000 0.502 216 F N -1.939 118.018 119.950 0.011 0.000 2.613 216 F HA 0.549 5.080 4.527 0.007 0.000 0.314 216 F C -1.611 174.189 175.800 0.001 0.000 1.075 216 F CA -0.862 57.143 58.000 0.008 0.000 0.945 216 F CB 4.052 43.061 39.000 0.015 0.000 1.310 216 F HN -0.396 7.945 8.300 0.069 0.000 0.467 217 T N -0.387 114.295 114.554 0.213 0.000 2.659 217 T HA 0.110 4.513 4.350 0.090 0.000 0.289 217 T C -0.452 174.295 174.700 0.077 0.000 1.480 217 T CA -0.703 61.453 62.100 0.093 0.000 1.039 217 T CB 1.493 70.367 68.868 0.011 0.000 1.886 217 T HN -0.208 8.204 8.240 0.288 0.000 0.444 218 G N 1.650 110.462 108.800 0.020 0.000 4.039 218 G HA2 -0.325 3.632 3.960 -0.007 0.000 0.220 218 G HA3 -0.325 3.780 3.960 0.034 -0.125 0.220 218 G C -1.344 173.567 174.900 0.018 0.000 1.391 218 G CA 0.974 46.084 45.100 0.016 0.000 0.920 218 G HN 0.308 8.589 8.290 -0.016 0.000 0.599 219 A N 0.348 123.190 122.820 0.036 0.000 2.665 219 A HA -0.067 4.274 4.320 0.035 0.000 0.166 219 A C -1.158 176.456 177.584 0.051 0.000 1.431 219 A CA 1.002 53.060 52.037 0.035 0.000 1.883 219 A CB 0.169 19.180 19.000 0.018 0.000 1.829 219 A HN -0.218 7.898 8.150 0.053 0.065 0.825 220 R N -1.740 118.780 120.500 0.034 0.000 2.577 220 R HA 0.279 4.665 4.340 0.076 0.000 0.344 220 R C -0.878 175.412 176.300 -0.017 0.000 1.037 220 R CA -1.125 54.993 56.100 0.031 0.000 1.102 220 R CB 0.154 30.449 30.300 -0.008 0.000 1.313 220 R HN 0.051 8.334 8.270 0.020 0.000 0.561 221 c N -4.579 114.034 118.600 0.023 0.000 4.603 221 c HA -0.191 4.640 4.570 0.226 -0.125 0.286 221 c C -0.065 174.075 174.090 0.084 0.000 1.236 221 c CA -0.293 56.062 56.329 0.043 0.000 2.097 221 c CB -3.096 39.214 42.510 -0.332 0.000 1.271 221 c HN 0.189 8.448 8.230 0.055 0.004 0.745 222 T N -2.042 112.560 114.554 0.080 0.000 3.188 222 T HA -0.167 4.222 4.350 0.064 0.000 0.250 222 T C -0.092 174.680 174.700 0.120 0.000 1.077 222 T CA 0.808 62.953 62.100 0.075 0.000 0.967 222 T CB -0.042 68.839 68.868 0.022 0.000 1.006 222 T HN 0.183 8.460 8.240 0.062 0.000 0.552 223 E N 2.309 122.614 120.200 0.174 0.000 2.409 223 E HA 0.156 4.563 4.350 0.096 0.000 0.259 223 E C -1.893 174.771 176.600 0.107 0.000 0.932 223 E CA -1.321 55.150 56.400 0.118 0.000 0.809 223 E CB 1.848 31.590 29.700 0.069 0.000 1.341 223 E HN -0.746 7.667 8.360 0.232 0.086 0.405 224 N N 3.685 122.417 118.700 0.053 0.000 2.429 224 N HA -0.296 4.365 4.740 -0.395 -0.158 0.298 224 N C 0.128 175.567 175.510 -0.118 0.000 1.256 224 N CA -0.346 52.609 53.050 -0.159 0.000 1.090 224 N CB -0.955 37.438 38.487 -0.157 0.000 1.477 224 N HN 0.253 8.683 8.380 0.084 0.000 0.491 225 V N -0.960 118.895 119.914 -0.099 0.000 3.320 225 V HA -0.258 3.853 4.120 -0.015 0.000 0.262 225 V C -0.539 175.535 176.094 -0.034 0.000 1.001 225 V CA -0.203 62.067 62.300 -0.049 0.000 1.124 225 V CB -1.563 30.222 31.823 -0.062 0.000 0.708 225 V HN 0.147 8.267 8.190 -0.097 0.012 0.417 226 P HA 0.033 4.444 4.420 -0.014 0.000 0.228 226 P C -1.292 176.027 177.300 0.032 0.000 1.748 226 P CA -1.220 61.884 63.100 0.006 0.000 0.909 226 P CB -1.557 30.152 31.700 0.016 0.000 1.882 227 M N 1.179 120.799 119.600 0.034 0.000 2.508 227 M HA -0.300 4.248 4.480 0.114 0.000 0.447 227 M C -0.094 176.229 176.300 0.039 0.000 1.654 227 M CA 1.453 56.790 55.300 0.060 0.000 0.944 227 M CB 0.418 33.041 32.600 0.039 0.000 2.088 227 M HN -0.419 7.767 8.290 0.012 0.112 0.506 228 K N 7.116 127.542 120.400 0.043 0.000 3.309 228 K HA 0.207 4.529 4.320 0.004 0.000 0.187 228 K C -2.362 174.225 176.600 -0.022 0.000 1.085 228 K CA -0.432 55.860 56.287 0.009 0.000 0.867 228 K CB 0.165 32.671 32.500 0.009 0.000 0.846 228 K HN 0.170 8.465 8.250 0.075 0.000 0.522 229 V N -3.518 116.379 119.914 -0.028 0.000 3.181 229 V HA 0.138 4.211 4.120 -0.079 0.000 0.307 229 V C -1.527 174.538 176.094 -0.047 0.000 1.310 229 V CA -2.323 59.933 62.300 -0.075 0.000 1.067 229 V CB 2.754 34.471 31.823 -0.176 0.000 1.081 229 V HN -0.581 7.608 8.190 -0.002 0.000 0.453 230 Q N 3.106 122.871 119.800 -0.058 0.000 2.352 230 Q HA -0.222 4.102 4.340 -0.026 0.000 0.326 230 Q C -1.856 174.136 176.000 -0.014 0.000 1.135 230 Q CA 1.885 57.668 55.803 -0.033 0.000 1.000 230 Q CB 0.430 29.145 28.738 -0.038 0.000 1.237 230 Q HN 0.478 8.698 8.270 -0.083 0.000 0.409 231 N N 3.463 122.160 118.700 -0.005 0.000 2.631 231 N HA 0.012 4.760 4.740 0.013 0.000 0.255 231 N C -0.129 175.384 175.510 0.005 0.000 1.037 231 N CA 0.667 53.720 53.050 0.006 0.000 0.919 231 N CB 0.667 39.158 38.487 0.006 0.000 1.708 231 N HN 0.067 8.442 8.380 -0.008 0.000 0.530 232 Q N 0.882 120.683 119.800 0.001 0.000 3.150 232 Q HA 0.033 4.376 4.340 0.004 0.000 0.297 232 Q C -0.866 175.134 176.000 0.000 0.000 1.382 232 Q CA -0.490 55.314 55.803 0.002 0.000 1.059 232 Q CB -2.190 26.548 28.738 0.001 0.000 1.559 232 Q HN -0.059 8.210 8.270 -0.001 0.000 0.548 233 E N 1.013 121.213 120.200 0.001 0.000 6.527 233 E HA -0.503 3.919 4.350 0.001 -0.071 0.364 233 E C -1.525 175.072 176.600 -0.005 0.000 1.014 233 E CA 1.164 57.564 56.400 -0.000 0.000 1.129 233 E CB -0.208 29.493 29.700 0.001 0.000 0.884 233 E HN -0.275 8.097 8.360 0.004 -0.009 0.312 234 K N 2.283 122.678 120.400 -0.008 0.000 3.417 234 K HA 0.046 4.360 4.320 -0.010 0.000 0.375 234 K C -1.632 174.957 176.600 -0.018 0.000 1.013 234 K CA -0.423 55.856 56.287 -0.012 0.000 0.769 234 K CB 1.367 33.858 32.500 -0.014 0.000 1.443 234 K HN -0.210 8.111 8.250 -0.008 -0.075 0.474 235 A N 0.777 123.584 122.820 -0.022 0.000 2.227 235 A HA 0.004 4.310 4.320 -0.024 0.000 0.279 235 A C -1.354 176.204 177.584 -0.043 0.000 1.367 235 A CA 1.348 53.368 52.037 -0.028 0.000 0.824 235 A CB 0.437 19.421 19.000 -0.027 0.000 1.214 235 A HN 0.124 8.262 8.150 -0.020 0.000 0.514 236 E N -2.420 117.747 120.200 -0.055 0.000 2.458 236 E HA 0.135 4.424 4.350 -0.102 0.000 0.278 236 E C -1.159 175.383 176.600 -0.097 0.000 1.004 236 E CA -0.445 55.901 56.400 -0.091 0.000 0.823 236 E CB 2.172 31.814 29.700 -0.098 0.000 1.396 236 E HN -0.172 8.161 8.360 -0.046 0.000 0.463 237 E N -1.124 118.990 120.200 -0.142 0.000 3.383 237 E HA 0.064 4.363 4.350 -0.084 0.000 0.256 237 E C -0.156 176.354 176.600 -0.150 0.000 1.197 237 E CA 0.383 56.715 56.400 -0.115 0.000 1.851 237 E CB 1.087 30.735 29.700 -0.087 0.000 2.128 237 E HN 0.278 8.516 8.360 -0.204 0.000 0.951 238 L N 0.223 121.310 121.223 -0.227 0.000 2.240 238 L HA -0.167 4.109 4.340 -0.106 0.000 0.166 238 L C 0.968 177.668 176.870 -0.284 0.000 0.893 238 L CA 0.734 55.429 54.840 -0.242 0.000 1.058 238 L CB 0.326 42.194 42.059 -0.319 0.000 1.371 238 L HN -0.186 7.901 8.230 -0.238 0.000 0.480 239 Y N -5.631 114.672 120.300 0.006 0.000 2.133 239 Y HA -0.388 4.166 4.550 0.007 0.000 0.279 239 Y C 0.662 176.566 175.900 0.007 0.000 1.209 239 Y CA 1.233 59.338 58.100 0.007 0.000 1.152 239 Y CB -0.809 37.657 38.460 0.010 0.000 0.961 239 Y HN -0.187 8.098 8.280 0.009 0.000 0.512 240 Q N 1.747 121.263 119.800 -0.473 0.000 2.286 240 Q HA -0.052 4.356 4.340 0.114 0.000 0.265 240 Q C -0.421 175.512 176.000 -0.112 0.000 1.080 240 Q CA 0.037 55.757 55.803 -0.139 0.000 0.906 240 Q CB 0.071 28.657 28.738 -0.253 0.000 1.227 240 Q HN -0.137 7.117 8.270 -1.673 0.012 0.409 241 K N 0.000 120.387 120.400 -0.022 0.000 2.780 241 K HA 0.000 4.295 4.320 -0.042 0.000 0.191 241 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 241 K CB 0.000 32.502 32.500 0.003 0.000 1.064 241 K HN 0.000 8.266 8.250 0.026 0.000 0.543