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 2k79_1_A DATA FIRST_RESID 169 DATA SEQUENCE GSPEETLVIA LYDYQTNDPQ ELALRCDEEY YLLDSSEIHW WRVQDKNGHE DATA SEQUENCE GYAPSSYLVE KSP 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 169 G HA2 0.000 nan 3.960 nan 0.000 0.244 169 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 169 G C 0.000 174.893 174.900 -0.011 0.000 0.946 169 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 170 S N -0.089 115.604 115.700 -0.011 0.000 3.783 170 S HA -0.296 4.308 4.470 -0.016 -0.143 0.360 170 S C -0.702 173.891 174.600 -0.012 0.000 1.006 170 S CA -0.343 57.847 58.200 -0.017 0.000 1.115 170 S CB 0.217 63.399 63.200 -0.030 0.000 0.893 170 S HN 0.294 8.600 8.310 -0.006 0.000 0.475 171 P HA -0.034 4.383 4.420 -0.005 0.000 0.215 171 P C -0.638 176.658 177.300 -0.005 0.000 1.157 171 P CA 1.283 64.381 63.100 -0.003 0.000 0.863 171 P CB 0.368 32.070 31.700 0.002 0.000 0.787 172 E N -6.067 114.132 120.200 -0.002 0.000 2.820 172 E HA 0.036 4.380 4.350 -0.010 0.000 0.210 172 E C -1.359 175.238 176.600 -0.005 0.000 1.005 172 E CA 0.409 56.806 56.400 -0.005 0.000 1.678 172 E CB 1.588 31.286 29.700 -0.002 0.000 2.013 172 E HN -0.187 8.176 8.360 0.004 0.000 1.011 173 E N -2.746 117.461 120.200 0.011 0.000 2.378 173 E HA 0.260 4.609 4.350 -0.001 0.000 0.265 173 E C -1.662 174.958 176.600 0.032 0.000 0.932 173 E CA -1.491 54.924 56.400 0.025 0.000 0.795 173 E CB 1.535 31.272 29.700 0.062 0.000 1.296 173 E HN -0.415 7.955 8.360 0.018 0.000 0.438 174 T N -1.162 113.407 114.554 0.025 0.000 2.864 174 T HA 0.265 4.624 4.350 0.016 0.000 0.289 174 T C -1.929 172.780 174.700 0.015 0.000 1.082 174 T CA -1.924 60.178 62.100 0.004 0.000 1.009 174 T CB 1.730 70.564 68.868 -0.056 0.000 1.234 174 T HN 0.121 8.372 8.240 0.019 0.000 0.526 175 L N 0.093 121.295 121.223 -0.035 0.000 2.331 175 L HA 0.257 4.666 4.340 -0.100 -0.128 0.275 175 L C -1.086 175.761 176.870 -0.039 0.000 1.022 175 L CA -1.043 53.743 54.840 -0.090 0.000 0.812 175 L CB 1.701 43.650 42.059 -0.184 0.000 1.257 175 L HN 0.115 8.321 8.230 -0.040 0.000 0.435 176 V N -3.815 116.114 119.914 0.024 0.000 3.001 176 V HA 0.943 5.311 4.120 0.050 -0.219 0.314 176 V C -1.382 174.807 176.094 0.157 0.000 1.099 176 V CA -2.710 59.647 62.300 0.095 0.000 0.989 176 V CB 3.786 35.705 31.823 0.158 0.000 1.040 176 V HN -0.261 7.952 8.190 0.037 0.000 0.434 177 I N -0.213 120.439 120.570 0.137 0.000 2.686 177 I HA 0.661 5.145 4.170 0.190 -0.200 0.295 177 I C -0.993 175.212 176.117 0.147 0.000 1.114 177 I CA -1.943 59.436 61.300 0.132 0.000 1.038 177 I CB 4.611 42.621 38.000 0.017 0.000 1.238 177 I HN -0.504 7.774 8.210 0.113 0.000 0.420 178 A N 4.738 127.673 122.820 0.191 0.000 2.354 178 A HA 0.542 5.154 4.320 0.144 -0.206 0.281 178 A C 0.476 178.044 177.584 -0.027 0.000 1.174 178 A CA -1.139 50.980 52.037 0.136 0.000 0.828 178 A CB 0.645 19.780 19.000 0.224 0.000 1.099 178 A HN -0.029 8.271 8.150 0.250 0.000 0.516 179 L N 5.481 126.592 121.223 -0.187 0.000 2.056 179 L HA -0.168 3.972 4.340 -0.335 0.000 0.207 179 L C 0.314 176.788 176.870 -0.660 0.000 1.078 179 L CA 2.466 56.996 54.840 -0.518 0.000 0.749 179 L CB 0.203 41.746 42.059 -0.860 0.000 0.901 179 L HN 0.126 8.292 8.230 -0.107 0.000 0.433 180 Y N -5.319 114.908 120.300 -0.122 0.000 2.699 180 Y HA 0.209 4.699 4.550 -0.099 0.000 0.326 180 Y C -0.825 175.035 175.900 -0.066 0.000 1.141 180 Y CA -2.283 55.724 58.100 -0.155 0.000 1.246 180 Y CB 1.569 39.822 38.460 -0.345 0.000 1.426 180 Y HN -0.946 7.091 8.280 -0.405 0.000 0.559 181 D N 0.161 120.646 120.400 0.141 0.000 2.563 181 D HA -0.022 4.688 4.640 0.116 0.000 0.222 181 D C -1.731 174.643 176.300 0.124 0.000 1.145 181 D CA -0.430 53.634 54.000 0.107 0.000 1.001 181 D CB -1.019 39.818 40.800 0.062 0.000 1.049 181 D HN 0.091 8.554 8.370 0.156 0.000 0.515 182 Y N 4.637 124.983 120.300 0.078 0.000 2.301 182 Y HA 0.044 4.661 4.550 0.111 0.000 0.325 182 Y C -1.848 174.134 175.900 0.136 0.000 1.203 182 Y CA 0.131 58.309 58.100 0.131 0.000 1.255 182 Y CB 2.199 40.805 38.460 0.243 0.000 1.232 182 Y HN -0.671 7.762 8.280 0.307 0.032 0.501 183 Q N 3.846 123.071 119.800 -0.959 0.000 2.421 183 Q HA 0.220 4.434 4.340 -0.210 0.000 0.280 183 Q C -1.472 174.100 176.000 -0.714 0.000 1.085 183 Q CA -1.426 54.050 55.803 -0.545 0.000 0.807 183 Q CB 3.264 31.847 28.738 -0.258 0.000 1.405 183 Q HN 0.117 7.469 8.270 -1.530 0.000 0.419 184 T N 3.681 118.130 114.554 -0.176 0.000 2.828 184 T HA -0.001 4.433 4.350 0.140 0.000 0.290 184 T C -0.326 174.363 174.700 -0.019 0.000 1.019 184 T CA 0.854 62.961 62.100 0.012 0.000 1.031 184 T CB 0.702 69.630 68.868 0.101 0.000 1.001 184 T HN 0.031 8.231 8.240 -0.066 0.000 0.531 185 N N 0.587 119.313 118.700 0.043 0.000 1.952 185 N HA 0.174 4.918 4.740 0.007 0.000 0.228 185 N C -1.991 173.535 175.510 0.027 0.000 1.398 185 N CA 0.437 53.504 53.050 0.027 0.000 0.817 185 N CB 2.273 40.785 38.487 0.040 0.000 1.101 185 N HN 0.527 8.964 8.380 0.095 0.000 0.498 186 D N -0.688 119.730 120.400 0.030 0.000 2.756 186 D HA 0.436 5.075 4.640 -0.001 0.000 0.226 186 D C -1.697 174.603 176.300 -0.000 0.000 1.186 186 D CA -2.557 51.444 54.000 0.002 0.000 0.845 186 D CB 1.816 42.600 40.800 -0.026 0.000 1.610 186 D HN -0.568 7.834 8.370 0.053 0.000 0.465 187 P HA -0.169 4.247 4.420 -0.006 0.000 0.216 187 P C 0.295 177.586 177.300 -0.016 0.000 1.150 187 P CA 1.792 64.885 63.100 -0.011 0.000 0.843 187 P CB 0.722 32.412 31.700 -0.017 0.000 0.787 188 Q N -4.599 115.187 119.800 -0.024 0.000 2.050 188 Q HA -0.291 4.038 4.340 -0.019 0.000 0.202 188 Q C 1.044 177.029 176.000 -0.024 0.000 0.980 188 Q CA 2.010 57.804 55.803 -0.014 0.000 0.840 188 Q CB -0.404 28.336 28.738 0.004 0.000 0.898 188 Q HN 0.141 8.378 8.270 -0.029 0.015 0.424 189 E N -1.807 118.359 120.200 -0.057 0.000 2.404 189 E HA 0.040 4.550 4.350 -0.048 -0.188 0.261 189 E C -0.501 176.162 176.600 0.105 0.000 1.074 189 E CA -0.045 56.349 56.400 -0.010 0.000 0.917 189 E CB 0.709 30.424 29.700 0.025 0.000 0.965 189 E HN -0.676 7.640 8.360 -0.073 0.000 0.433 190 L N 2.272 123.601 121.223 0.178 0.000 2.317 190 L HA 0.269 4.691 4.340 0.137 0.000 0.281 190 L C -1.379 175.647 176.870 0.260 0.000 1.024 190 L CA -1.312 53.629 54.840 0.168 0.000 0.810 190 L CB 2.456 44.571 42.059 0.093 0.000 1.240 190 L HN -0.034 8.330 8.230 0.223 0.000 0.427 191 A N 5.199 128.155 122.820 0.226 0.000 2.477 191 A HA 0.003 4.536 4.320 0.239 -0.070 0.246 191 A C -1.130 176.613 177.584 0.266 0.000 1.078 191 A CA 0.586 52.761 52.037 0.230 0.000 0.770 191 A CB 0.319 19.421 19.000 0.170 0.000 1.011 191 A HN 0.179 8.447 8.150 0.196 0.000 0.494 192 L N 1.565 122.980 121.223 0.320 0.000 2.242 192 L HA 0.887 5.465 4.340 0.396 0.000 0.261 192 L C -0.407 176.629 176.870 0.276 0.000 1.052 192 L CA -2.131 52.919 54.840 0.350 0.000 0.972 192 L CB 2.994 45.288 42.059 0.391 0.000 1.562 192 L HN -0.552 7.877 8.230 0.333 0.000 0.509 193 R N -2.508 118.155 120.500 0.272 0.000 2.833 193 R HA 0.189 4.615 4.340 0.144 0.000 0.259 193 R C -2.303 174.072 176.300 0.125 0.000 1.047 193 R CA -0.680 55.517 56.100 0.162 0.000 0.916 193 R CB 2.960 33.329 30.300 0.114 0.000 1.259 193 R HN -0.163 8.315 8.270 0.346 0.000 0.482 194 C N 4.233 123.578 119.300 0.075 0.000 2.741 194 C HA -0.146 4.535 4.460 0.024 -0.207 0.403 194 C C 0.434 175.427 174.990 0.006 0.000 1.282 194 C CA 1.656 60.692 59.018 0.029 0.000 2.053 194 C CB 0.738 28.485 27.740 0.011 0.000 2.731 194 C HN 0.746 9.020 8.230 0.073 0.000 0.680 195 D N 1.475 121.862 120.400 -0.021 0.000 2.955 195 D HA -0.397 4.212 4.640 -0.053 0.000 0.226 195 D C -1.578 174.676 176.300 -0.077 0.000 1.178 195 D CA 2.129 56.101 54.000 -0.046 0.000 0.808 195 D CB -0.360 40.417 40.800 -0.039 0.000 1.099 195 D HN 0.408 8.761 8.370 -0.028 0.000 0.421 196 E N -1.249 118.906 120.200 -0.074 0.000 2.166 196 E HA 0.224 4.419 4.350 -0.258 0.000 0.275 196 E C -2.187 174.168 176.600 -0.409 0.000 0.941 196 E CA -1.465 54.801 56.400 -0.223 0.000 0.784 196 E CB 2.492 32.133 29.700 -0.099 0.000 1.115 196 E HN -0.649 7.667 8.360 -0.010 0.037 0.399 197 E N 3.518 123.329 120.200 -0.649 0.000 2.244 197 E HA 0.871 5.237 4.350 -0.316 -0.205 0.266 197 E C -1.259 174.754 176.600 -0.978 0.000 0.914 197 E CA -1.985 54.060 56.400 -0.591 0.000 0.794 197 E CB 2.997 32.498 29.700 -0.332 0.000 1.210 197 E HN 0.202 8.220 8.360 -0.570 0.000 0.414 198 Y N -1.803 118.393 120.300 -0.173 0.000 3.071 198 Y HA 0.257 4.702 4.550 -0.174 0.000 0.301 198 Y C -1.322 174.342 175.900 -0.394 0.000 1.657 198 Y CA -1.155 56.839 58.100 -0.176 0.000 1.078 198 Y CB 2.941 41.415 38.460 0.023 0.000 1.465 198 Y HN 0.253 8.524 8.280 -0.016 0.000 0.496 199 Y N -4.220 116.220 120.300 0.233 0.000 2.650 199 Y HA 0.311 5.008 4.550 0.089 -0.093 0.331 199 Y C -0.748 175.215 175.900 0.105 0.000 1.082 199 Y CA -1.097 57.074 58.100 0.119 0.000 1.171 199 Y CB 3.683 42.190 38.460 0.079 0.000 1.326 199 Y HN -0.211 8.352 8.280 0.472 0.000 0.513 200 L N -1.389 119.969 121.223 0.224 0.000 2.325 200 L HA 0.463 5.059 4.340 0.133 -0.177 0.281 200 L C -0.907 176.021 176.870 0.097 0.000 1.004 200 L CA -1.171 53.736 54.840 0.112 0.000 0.823 200 L CB 1.783 43.836 42.059 -0.011 0.000 1.236 200 L HN 0.029 8.418 8.230 0.264 0.000 0.415 201 L N 3.757 125.039 121.223 0.098 0.000 2.609 201 L HA 0.289 4.663 4.340 0.057 0.000 0.230 201 L C -0.028 176.885 176.870 0.071 0.000 1.064 201 L CA 0.117 55.002 54.840 0.075 0.000 0.873 201 L CB 1.073 43.175 42.059 0.073 0.000 1.139 201 L HN 0.021 8.325 8.230 0.123 0.000 0.490 202 D N -0.771 119.690 120.400 0.102 0.000 2.330 202 D HA 0.190 4.878 4.640 0.079 0.000 0.249 202 D C -1.040 175.329 176.300 0.115 0.000 1.306 202 D CA -0.310 53.764 54.000 0.123 0.000 0.956 202 D CB 1.352 42.273 40.800 0.201 0.000 1.261 202 D HN -0.685 7.761 8.370 0.127 0.000 0.544 203 S N 3.521 119.187 115.700 -0.057 0.000 2.524 203 S HA -0.078 3.952 4.470 -0.733 0.000 0.216 203 S C 1.386 175.943 174.600 -0.072 0.000 0.987 203 S CA 1.194 59.202 58.200 -0.321 0.000 0.909 203 S CB 0.403 63.365 63.200 -0.397 0.000 0.781 203 S HN 0.252 8.534 8.310 -0.048 0.000 0.521 204 S N 1.858 117.578 115.700 0.034 0.000 2.382 204 S HA -0.199 4.293 4.470 0.036 0.000 0.228 204 S C 0.528 175.193 174.600 0.110 0.000 1.027 204 S CA 1.857 60.094 58.200 0.062 0.000 0.991 204 S CB 0.003 63.233 63.200 0.050 0.000 0.823 204 S HN -0.588 7.808 8.310 0.031 -0.068 0.469 205 E N 2.118 122.415 120.200 0.160 0.000 2.414 205 E HA -0.112 4.145 4.350 -0.155 0.000 0.263 205 E C 0.358 176.938 176.600 -0.034 0.000 1.000 205 E CA 0.397 56.781 56.400 -0.026 0.000 0.914 205 E CB 0.666 30.368 29.700 0.003 0.000 0.948 205 E HN -0.714 7.917 8.360 0.210 -0.144 0.444 206 I N 2.015 122.351 120.570 -0.390 0.000 2.585 206 I HA -0.312 3.854 4.170 -0.007 0.000 0.254 206 I C 0.790 176.631 176.117 -0.460 0.000 1.129 206 I CA 1.849 63.002 61.300 -0.244 0.000 1.455 206 I CB 0.078 38.002 38.000 -0.126 0.000 1.111 206 I HN 0.348 8.184 8.210 -0.625 0.000 0.433 207 H N -2.171 116.774 119.070 -0.208 0.000 2.298 207 H HA -0.139 4.137 4.556 -0.466 0.000 0.318 207 H C -0.670 174.266 175.328 -0.653 0.000 1.064 207 H CA 0.680 56.508 56.048 -0.367 0.000 1.415 207 H CB 0.129 29.838 29.762 -0.088 0.000 1.453 207 H HN -0.100 7.119 8.280 -1.769 0.000 0.546 208 W N -3.450 117.735 121.300 -0.191 0.000 2.512 208 W HA 0.193 4.753 4.660 -0.374 -0.124 0.335 208 W C 0.187 176.662 176.519 -0.073 0.000 1.088 208 W CA -1.873 55.354 57.345 -0.197 0.000 1.236 208 W CB 1.659 31.134 29.460 0.025 0.000 1.307 208 W HN -0.599 7.990 8.180 0.682 0.000 0.567 209 W N 2.278 123.724 121.300 0.244 0.000 2.296 209 W HA 0.408 5.318 4.660 0.152 -0.159 0.316 209 W C 0.246 176.876 176.519 0.185 0.000 1.022 209 W CA -2.425 55.017 57.345 0.161 0.000 1.324 209 W CB 0.423 29.917 29.460 0.057 0.000 1.227 209 W HN 0.261 8.539 8.180 0.164 0.000 0.409 210 R N 2.923 123.668 120.500 0.410 0.000 2.619 210 R HA -0.185 4.246 4.340 0.150 0.000 0.268 210 R C -0.440 175.963 176.300 0.171 0.000 0.990 210 R CA 1.748 57.973 56.100 0.210 0.000 1.092 210 R CB 0.335 30.707 30.300 0.119 0.000 0.935 210 R HN 0.487 9.025 8.270 0.448 0.000 0.415 211 V N -6.297 113.678 119.914 0.101 0.000 3.114 211 V HA 0.703 5.125 4.120 0.180 -0.194 0.308 211 V C -2.093 174.083 176.094 0.136 0.000 1.168 211 V CA -3.167 59.205 62.300 0.120 0.000 1.015 211 V CB 4.249 36.069 31.823 -0.004 0.000 1.050 211 V HN -0.473 7.747 8.190 0.049 0.000 0.433 212 Q N 2.965 122.919 119.800 0.257 0.000 2.347 212 Q HA 0.103 4.555 4.340 0.188 0.000 0.265 212 Q C -1.585 174.641 176.000 0.377 0.000 1.024 212 Q CA -1.430 54.526 55.803 0.255 0.000 0.731 212 Q CB 2.085 30.930 28.738 0.179 0.000 1.245 212 Q HN 0.230 8.711 8.270 0.352 0.000 0.472 213 D N 7.372 127.978 120.400 0.342 0.000 2.414 213 D HA -0.026 4.845 4.640 0.384 0.000 0.242 213 D C 1.522 177.933 176.300 0.185 0.000 1.129 213 D CA 0.764 54.946 54.000 0.303 0.000 0.885 213 D CB 1.967 42.874 40.800 0.178 0.000 1.198 213 D HN -0.361 8.184 8.370 0.291 0.000 0.437 214 K N 5.820 126.298 120.400 0.131 0.000 2.113 214 K HA -0.312 4.101 4.320 0.156 0.000 0.208 214 K C 1.577 178.220 176.600 0.070 0.000 1.047 214 K CA 2.806 59.159 56.287 0.109 0.000 0.928 214 K CB -0.052 32.486 32.500 0.063 0.000 0.716 214 K HN 0.579 8.881 8.250 0.086 0.000 0.446 215 N N -3.407 115.301 118.700 0.012 0.000 2.289 215 N HA -0.179 4.599 4.740 0.063 0.000 0.184 215 N C 0.681 176.327 175.510 0.226 0.000 1.016 215 N CA 0.985 54.066 53.050 0.053 0.000 0.872 215 N CB 0.655 39.031 38.487 -0.185 0.000 0.973 215 N HN -0.265 8.403 8.380 -0.058 -0.323 0.433 216 G N -2.603 106.353 108.800 0.259 0.000 2.155 216 G HA2 -0.283 3.798 3.960 0.162 0.000 0.135 216 G HA3 -0.283 3.790 3.960 0.188 0.000 0.135 216 G C -1.484 173.607 174.900 0.319 0.000 1.023 216 G CA -0.488 44.756 45.100 0.240 0.000 0.688 216 G HN -0.018 8.218 8.290 0.188 0.167 0.499 217 H N 0.752 119.874 119.070 0.086 0.000 2.741 217 H HA 0.104 4.690 4.556 0.050 0.000 0.282 217 H C -1.040 174.325 175.328 0.062 0.000 1.122 217 H CA -1.310 54.783 56.048 0.074 0.000 1.293 217 H CB -0.039 29.784 29.762 0.101 0.000 1.415 217 H HN -0.512 8.017 8.280 0.415 0.000 0.472 218 E N 4.986 125.253 120.200 0.112 0.000 2.151 218 E HA 0.680 5.246 4.350 0.050 -0.186 0.275 218 E C -0.991 175.580 176.600 -0.048 0.000 0.936 218 E CA -1.508 54.910 56.400 0.030 0.000 0.777 218 E CB 1.753 31.450 29.700 -0.005 0.000 1.108 218 E HN -0.061 8.341 8.360 0.070 0.000 0.401 219 G N 1.850 110.594 108.800 -0.094 0.000 2.506 219 G HA2 0.242 4.005 3.960 -0.329 0.000 0.292 219 G HA3 0.242 4.216 3.960 -0.082 -0.063 0.292 219 G C -2.588 172.197 174.900 -0.190 0.000 1.425 219 G CA 0.240 45.229 45.100 -0.186 0.000 0.788 219 G HN -0.402 7.853 8.290 -0.058 0.000 0.490 220 Y N -0.650 119.644 120.300 -0.010 0.000 2.377 220 Y HA -0.016 4.619 4.550 0.142 0.000 0.330 220 Y C -0.889 175.171 175.900 0.266 0.000 1.108 220 Y CA 0.048 58.182 58.100 0.056 0.000 1.308 220 Y CB 0.613 38.922 38.460 -0.251 0.000 1.216 220 Y HN -0.116 8.062 8.280 -0.170 0.000 0.518 221 A N 2.909 126.056 122.820 0.546 0.000 2.356 221 A HA 0.483 5.053 4.320 0.417 0.000 0.323 221 A C -2.617 175.068 177.584 0.169 0.000 1.119 221 A CA -3.586 48.674 52.037 0.372 0.000 0.790 221 A CB 1.515 20.562 19.000 0.079 0.000 1.273 221 A HN 0.207 8.667 8.150 0.517 0.000 0.452 222 P HA 0.021 3.555 4.420 -1.477 0.000 0.271 222 P C -0.143 176.740 177.300 -0.694 0.000 1.233 222 P CA -0.334 62.233 63.100 -0.888 0.000 0.789 222 P CB 0.825 31.961 31.700 -0.939 0.000 0.951 223 S N 0.152 115.258 115.700 -0.990 0.000 2.506 223 S HA -0.137 3.345 4.470 -1.646 0.000 0.230 223 S C 0.936 175.150 174.600 -0.643 0.000 1.066 223 S CA 1.635 59.031 58.200 -1.340 0.000 0.940 223 S CB 0.230 62.383 63.200 -1.745 0.000 0.818 223 S HN 0.308 7.974 8.310 -1.072 0.000 0.518 224 S N 1.757 117.144 115.700 -0.522 0.000 2.368 224 S HA -0.154 4.249 4.470 -0.112 0.000 0.224 224 S C 1.338 175.961 174.600 0.038 0.000 1.029 224 S CA 2.867 60.935 58.200 -0.220 0.000 0.988 224 S CB 0.012 63.047 63.200 -0.275 0.000 0.838 224 S HN 0.221 8.115 8.310 -0.694 0.000 0.462 225 Y N -1.702 118.548 120.300 -0.083 0.000 2.616 225 Y HA -0.053 4.549 4.550 0.087 0.000 0.296 225 Y C -1.259 174.638 175.900 -0.006 0.000 1.154 225 Y CA -1.451 56.656 58.100 0.012 0.000 1.325 225 Y CB -0.587 37.892 38.460 0.031 0.000 1.007 225 Y HN -0.278 7.762 8.280 -0.399 0.000 0.542 226 L N -2.844 118.476 121.223 0.162 0.000 2.334 226 L HA 0.643 5.313 4.340 0.182 -0.220 0.276 226 L C -0.216 176.823 176.870 0.282 0.000 1.014 226 L CA -1.557 53.416 54.840 0.221 0.000 0.815 226 L CB 3.074 45.305 42.059 0.287 0.000 1.268 226 L HN -0.972 7.110 8.230 0.062 0.186 0.428 227 V N -3.368 116.659 119.914 0.187 0.000 2.808 227 V HA 0.428 4.657 4.120 0.183 0.000 0.308 227 V C -0.805 175.317 176.094 0.047 0.000 1.099 227 V CA -2.452 59.925 62.300 0.129 0.000 0.920 227 V CB 3.435 35.306 31.823 0.079 0.000 1.014 227 V HN -0.228 8.051 8.190 0.148 0.000 0.425 228 E N 5.433 125.619 120.200 -0.022 0.000 2.366 228 E HA -0.169 4.342 4.350 -0.055 -0.194 0.266 228 E C -0.177 176.402 176.600 -0.035 0.000 1.015 228 E CA 0.803 57.167 56.400 -0.060 0.000 0.906 228 E CB -0.075 29.555 29.700 -0.117 0.000 0.979 228 E HN 0.322 8.658 8.360 -0.041 0.000 0.443 229 K N 5.784 126.162 120.400 -0.035 0.000 2.097 229 K HA -0.257 4.046 4.320 -0.028 0.000 0.206 229 K C 0.492 177.072 176.600 -0.033 0.000 1.049 229 K CA 1.491 57.758 56.287 -0.034 0.000 0.933 229 K CB 0.243 32.716 32.500 -0.046 0.000 0.717 229 K HN 0.615 8.734 8.250 -0.039 0.108 0.442 230 S N -2.018 113.659 115.700 -0.037 0.000 3.488 230 S HA -0.167 4.282 4.470 -0.036 0.000 0.492 230 S C -1.678 172.906 174.600 -0.026 0.000 0.779 230 S CA -0.468 57.712 58.200 -0.033 0.000 1.378 230 S CB -0.147 63.035 63.200 -0.031 0.000 0.924 230 S HN -0.289 7.979 8.310 -0.044 0.015 0.719 231 P HA 0.000 4.408 4.420 -0.020 0.000 0.216 231 P CA 0.000 63.089 63.100 -0.019 0.000 0.800 231 P CB 0.000 31.690 31.700 -0.016 0.000 0.726