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 2rn8_1_A DATA FIRST_RESID 169 DATA SEQUENCE GSPEETLVIA LYDYQTNDPQ ELALRCDEEY YLLDSSEIHW WRVQDKNGHE DATA SEQUENCE GYAPSSYLVE KSPN 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 3.963 3.960 0.005 0.000 0.244 169 G C 0.000 174.903 174.900 0.005 0.000 0.946 169 G CA 0.000 45.103 45.100 0.006 0.000 0.502 170 S N -0.700 115.003 115.700 0.005 0.000 2.640 170 S HA 0.213 4.683 4.470 0.001 0.000 0.163 170 S C -1.869 172.732 174.600 0.001 0.000 0.936 170 S CA -0.994 57.208 58.200 0.002 0.000 1.081 170 S CB 1.408 64.610 63.200 0.002 0.000 1.720 170 S HN -0.052 8.261 8.310 0.006 0.000 0.488 171 P HA 0.065 4.487 4.420 0.002 0.000 0.258 171 P C -1.312 175.986 177.300 -0.003 0.000 1.319 171 P CA 0.326 63.428 63.100 0.004 0.000 0.785 171 P CB -0.206 31.502 31.700 0.014 0.000 1.252 172 E N -6.794 113.400 120.200 -0.011 0.000 3.286 172 E HA -0.417 3.914 4.350 -0.033 0.000 0.292 172 E C -1.928 174.649 176.600 -0.038 0.000 0.928 172 E CA 1.483 57.867 56.400 -0.027 0.000 0.982 172 E CB -1.401 28.286 29.700 -0.022 0.000 1.500 172 E HN 0.366 8.575 8.360 -0.009 0.145 0.441 173 E N -4.200 115.989 120.200 -0.018 0.000 2.307 173 E HA 0.262 4.682 4.350 -0.040 -0.094 0.280 173 E C -1.295 175.317 176.600 0.020 0.000 0.900 173 E CA -0.726 55.676 56.400 0.003 0.000 0.790 173 E CB 2.755 32.489 29.700 0.057 0.000 1.261 173 E HN -0.425 7.881 8.360 -0.007 0.050 0.405 174 T N 2.794 117.332 114.554 -0.027 0.000 2.669 174 T HA 0.409 4.734 4.350 -0.042 0.000 0.283 174 T C -2.249 172.381 174.700 -0.117 0.000 1.019 174 T CA -2.041 60.024 62.100 -0.058 0.000 1.039 174 T CB 1.409 70.242 68.868 -0.059 0.000 1.374 174 T HN 0.132 8.330 8.240 -0.070 0.000 0.523 175 L N -0.913 120.224 121.223 -0.143 0.000 2.319 175 L HA 0.909 5.312 4.340 -0.170 -0.165 0.267 175 L C -1.127 175.736 176.870 -0.012 0.000 1.011 175 L CA -1.746 52.999 54.840 -0.159 0.000 0.818 175 L CB 2.506 44.401 42.059 -0.274 0.000 1.316 175 L HN 0.051 8.217 8.230 -0.106 0.000 0.432 176 V N -7.155 112.800 119.914 0.069 0.000 3.141 176 V HA 0.954 5.294 4.120 0.149 -0.131 0.312 176 V C -1.506 174.684 176.094 0.160 0.000 1.157 176 V CA -3.455 58.943 62.300 0.163 0.000 1.041 176 V CB 3.803 35.797 31.823 0.285 0.000 1.071 176 V HN -0.007 8.224 8.190 0.069 0.000 0.441 177 I N -0.976 119.686 120.570 0.154 0.000 2.466 177 I HA 0.481 4.917 4.170 0.152 -0.175 0.289 177 I C -1.202 175.007 176.117 0.154 0.000 1.026 177 I CA -1.848 59.533 61.300 0.135 0.000 1.078 177 I CB 3.737 41.779 38.000 0.069 0.000 1.249 177 I HN -0.039 8.264 8.210 0.154 0.000 0.429 178 A N 7.203 130.139 122.820 0.194 0.000 2.376 178 A HA 0.347 4.789 4.320 0.202 0.000 0.298 178 A C -0.120 177.533 177.584 0.115 0.000 1.271 178 A CA -0.932 51.222 52.037 0.196 0.000 0.926 178 A CB 0.143 19.295 19.000 0.254 0.000 1.141 178 A HN 0.467 8.754 8.150 0.229 0.000 0.539 179 L N 4.392 125.662 121.223 0.079 0.000 2.046 179 L HA -0.249 3.984 4.340 -0.178 0.000 0.208 179 L C 0.427 177.070 176.870 -0.379 0.000 1.077 179 L CA 2.729 57.470 54.840 -0.164 0.000 0.747 179 L CB 0.344 42.297 42.059 -0.177 0.000 0.896 179 L HN -0.111 8.208 8.230 0.148 0.000 0.432 180 Y N -5.425 114.997 120.300 0.204 0.000 2.562 180 Y HA 0.022 4.665 4.550 0.155 0.000 0.343 180 Y C -1.007 175.019 175.900 0.209 0.000 1.025 180 Y CA -1.735 56.491 58.100 0.211 0.000 1.082 180 Y CB 2.895 41.534 38.460 0.299 0.000 1.264 180 Y HN -0.990 7.535 8.280 0.408 0.000 0.478 181 D N 2.247 122.835 120.400 0.313 0.000 2.398 181 D HA -0.115 4.769 4.640 0.217 -0.114 0.250 181 D C -1.387 175.033 176.300 0.200 0.000 1.287 181 D CA 0.855 54.986 54.000 0.219 0.000 0.992 181 D CB -0.758 40.129 40.800 0.145 0.000 1.071 181 D HN 0.126 8.686 8.370 0.317 0.000 0.514 182 Y N 4.963 125.325 120.300 0.103 0.000 2.313 182 Y HA 0.023 4.575 4.550 0.005 0.000 0.332 182 Y C -1.924 173.983 175.900 0.011 0.000 1.071 182 Y CA -0.169 57.948 58.100 0.029 0.000 1.169 182 Y CB 1.858 40.321 38.460 0.004 0.000 1.192 182 Y HN -0.446 8.040 8.280 0.343 0.000 0.487 183 Q N 5.083 124.621 119.800 -0.437 0.000 2.193 183 Q HA 0.252 4.569 4.340 -0.038 0.000 0.246 183 Q C -1.370 174.537 176.000 -0.156 0.000 0.959 183 Q CA -1.486 54.192 55.803 -0.208 0.000 0.904 183 Q CB 2.250 30.859 28.738 -0.214 0.000 1.238 183 Q HN 0.091 7.830 8.270 -0.885 0.000 0.469 184 T N 0.554 115.098 114.554 -0.016 0.000 2.837 184 T HA 0.074 4.507 4.350 0.137 0.000 0.285 184 T C -0.809 173.877 174.700 -0.024 0.000 0.984 184 T CA -1.444 60.678 62.100 0.037 0.000 1.049 184 T CB 0.463 69.349 68.868 0.030 0.000 0.947 184 T HN -0.050 8.178 8.240 -0.021 0.000 0.472 185 N N 5.859 124.551 118.700 -0.013 0.000 2.230 185 N HA 0.189 4.901 4.740 -0.048 0.000 0.202 185 N C -1.668 173.824 175.510 -0.029 0.000 1.119 185 N CA -0.479 52.550 53.050 -0.035 0.000 0.851 185 N CB 0.375 38.839 38.487 -0.039 0.000 0.990 185 N HN 0.483 8.877 8.380 0.023 0.000 0.497 186 D N -3.920 116.466 120.400 -0.022 0.000 2.951 186 D HA 0.156 4.780 4.640 -0.026 0.000 0.262 186 D C -2.253 174.035 176.300 -0.020 0.000 1.110 186 D CA -0.688 53.298 54.000 -0.023 0.000 0.724 186 D CB -1.156 39.630 40.800 -0.024 0.000 1.516 186 D HN -0.635 7.651 8.370 -0.014 0.076 0.447 187 P HA -0.284 4.118 4.420 -0.031 0.000 0.220 187 P C 0.096 177.380 177.300 -0.026 0.000 1.142 187 P CA 2.098 65.184 63.100 -0.024 0.000 0.801 187 P CB 0.464 32.153 31.700 -0.018 0.000 0.764 188 Q N -4.975 114.818 119.800 -0.013 0.000 2.123 188 Q HA -0.182 4.146 4.340 -0.021 0.000 0.199 188 Q C 0.957 176.956 176.000 -0.002 0.000 0.966 188 Q CA 1.992 57.800 55.803 0.009 0.000 0.845 188 Q CB 0.128 28.902 28.738 0.060 0.000 0.907 188 Q HN 0.043 8.206 8.270 -0.010 0.100 0.439 189 E N -2.315 117.886 120.200 0.002 0.000 2.250 189 E HA 0.227 4.831 4.350 0.018 -0.243 0.269 189 E C -0.763 175.841 176.600 0.006 0.000 1.018 189 E CA -0.928 55.482 56.400 0.016 0.000 0.873 189 E CB 1.858 31.596 29.700 0.063 0.000 1.134 189 E HN 0.026 8.406 8.360 -0.002 -0.021 0.403 190 L N 1.945 123.169 121.223 0.002 0.000 2.333 190 L HA 0.202 4.539 4.340 -0.006 0.000 0.280 190 L C -1.366 175.498 176.870 -0.010 0.000 1.004 190 L CA -1.421 53.403 54.840 -0.026 0.000 0.820 190 L CB 2.754 44.758 42.059 -0.092 0.000 1.247 190 L HN -0.443 7.789 8.230 0.003 0.000 0.416 191 A N 5.628 128.463 122.820 0.026 0.000 2.524 191 A HA -0.067 4.444 4.320 0.118 -0.121 0.250 191 A C -1.188 176.427 177.584 0.051 0.000 1.078 191 A CA 0.418 52.498 52.037 0.073 0.000 0.761 191 A CB 0.355 19.397 19.000 0.070 0.000 1.012 191 A HN 0.134 8.298 8.150 0.022 0.000 0.500 192 L N 1.637 122.921 121.223 0.101 0.000 2.330 192 L HA 0.377 4.754 4.340 0.061 0.000 0.271 192 L C -0.357 176.670 176.870 0.262 0.000 1.013 192 L CA -1.461 53.453 54.840 0.123 0.000 0.816 192 L CB 2.376 44.482 42.059 0.079 0.000 1.287 192 L HN 0.631 8.856 8.230 0.181 0.114 0.435 193 R N -2.171 118.540 120.500 0.351 0.000 2.670 193 R HA 0.435 5.050 4.340 0.187 -0.164 0.289 193 R C -0.154 176.260 176.300 0.190 0.000 0.965 193 R CA -2.374 53.863 56.100 0.230 0.000 0.899 193 R CB 2.221 32.634 30.300 0.188 0.000 1.173 193 R HN 0.000 8.598 8.270 0.546 0.000 0.456 194 C N 4.302 123.680 119.300 0.129 0.000 2.634 194 C HA -0.164 4.566 4.460 0.075 -0.225 0.418 194 C C 1.207 176.227 174.990 0.050 0.000 1.373 194 C CA 2.248 61.310 59.018 0.075 0.000 1.756 194 C CB -0.508 27.256 27.740 0.040 0.000 2.589 194 C HN 0.688 9.464 8.230 0.123 -0.472 0.602 195 D N 5.756 126.174 120.400 0.031 0.000 2.265 195 D HA -0.437 4.204 4.640 0.002 0.000 0.165 195 D C -1.518 174.799 176.300 0.028 0.000 1.190 195 D CA 2.802 56.811 54.000 0.016 0.000 1.121 195 D CB -0.597 40.205 40.800 0.004 0.000 1.158 195 D HN 0.512 8.897 8.370 0.025 0.000 0.481 196 E N 0.191 120.425 120.200 0.057 0.000 2.369 196 E HA -0.071 4.260 4.350 -0.032 0.000 0.255 196 E C -1.833 174.796 176.600 0.049 0.000 1.172 196 E CA -0.402 56.009 56.400 0.018 0.000 0.932 196 E CB 1.579 31.294 29.700 0.025 0.000 1.040 196 E HN -0.592 7.596 8.360 0.086 0.223 0.454 197 E N -1.530 118.609 120.200 -0.102 0.000 2.410 197 E HA 0.731 5.309 4.350 0.213 -0.100 0.269 197 E C -1.427 174.992 176.600 -0.303 0.000 0.937 197 E CA -1.723 54.666 56.400 -0.017 0.000 0.793 197 E CB 4.127 33.799 29.700 -0.047 0.000 1.314 197 E HN 0.057 8.279 8.360 -0.230 0.000 0.447 198 Y N -4.870 115.435 120.300 0.008 0.000 2.677 198 Y HA 0.195 4.778 4.550 0.055 0.000 0.334 198 Y C -1.429 174.449 175.900 -0.036 0.000 1.154 198 Y CA -0.954 57.166 58.100 0.034 0.000 1.070 198 Y CB 3.859 42.374 38.460 0.092 0.000 1.294 198 Y HN -0.142 8.282 8.280 0.240 0.000 0.475 199 Y N -0.259 120.152 120.300 0.185 0.000 2.350 199 Y HA 0.034 4.613 4.550 0.048 0.000 0.340 199 Y C -0.690 175.239 175.900 0.048 0.000 1.006 199 Y CA 0.818 58.964 58.100 0.076 0.000 1.166 199 Y CB 1.003 39.487 38.460 0.039 0.000 1.168 199 Y HN 0.685 9.123 8.280 0.444 0.109 0.502 200 L N 5.104 126.399 121.223 0.120 0.000 2.313 200 L HA 0.087 4.562 4.340 -0.015 -0.144 0.282 200 L C -1.564 175.301 176.870 -0.009 0.000 1.092 200 L CA -0.033 54.796 54.840 -0.019 0.000 0.831 200 L CB 0.389 42.331 42.059 -0.196 0.000 1.159 200 L HN 1.119 9.257 8.230 0.036 0.113 0.442 201 L N 5.951 127.145 121.223 -0.047 0.000 2.546 201 L HA 0.127 4.455 4.340 -0.020 0.000 0.182 201 L C 0.399 177.211 176.870 -0.096 0.000 1.167 201 L CA 1.587 56.400 54.840 -0.045 0.000 0.845 201 L CB 0.938 42.982 42.059 -0.024 0.000 1.134 201 L HN 0.138 8.334 8.230 -0.057 0.000 0.500 202 D N -1.384 118.954 120.400 -0.104 0.000 2.485 202 D HA 0.163 4.756 4.640 -0.079 0.000 0.221 202 D C -0.345 175.805 176.300 -0.250 0.000 1.112 202 D CA -0.855 53.089 54.000 -0.094 0.000 0.911 202 D CB -0.591 40.222 40.800 0.022 0.000 1.019 202 D HN -0.370 7.952 8.370 -0.080 0.000 0.516 203 S N 5.185 120.673 115.700 -0.353 0.000 2.503 203 S HA -0.030 3.677 4.470 -1.272 0.000 0.215 203 S C 1.565 176.080 174.600 -0.140 0.000 1.003 203 S CA 1.430 59.258 58.200 -0.620 0.000 0.910 203 S CB 0.517 63.314 63.200 -0.671 0.000 0.790 203 S HN -0.018 8.146 8.310 -0.244 0.000 0.514 204 S N 2.054 117.720 115.700 -0.057 0.000 2.368 204 S HA -0.232 4.258 4.470 0.034 0.000 0.225 204 S C 0.970 175.614 174.600 0.072 0.000 1.030 204 S CA 2.146 60.360 58.200 0.023 0.000 0.999 204 S CB 0.149 63.357 63.200 0.013 0.000 0.844 204 S HN -0.286 8.044 8.310 -0.087 -0.072 0.459 205 E N -0.849 119.404 120.200 0.089 0.000 2.849 205 E HA -0.271 4.104 4.350 0.042 0.000 0.288 205 E C -0.048 176.608 176.600 0.094 0.000 1.469 205 E CA 1.676 58.134 56.400 0.096 0.000 1.339 205 E CB 0.491 30.303 29.700 0.186 0.000 0.972 205 E HN -0.759 7.876 8.360 0.068 -0.234 0.619 206 I N -4.501 116.018 120.570 -0.084 0.000 5.251 206 I HA -0.035 4.133 4.170 -0.003 0.000 0.340 206 I C 0.280 176.242 176.117 -0.258 0.000 1.201 206 I CA 0.493 61.694 61.300 -0.164 0.000 1.500 206 I CB 1.178 39.011 38.000 -0.278 0.000 1.636 206 I HN 0.210 8.301 8.210 -0.198 0.000 0.561 207 H N 0.175 119.251 119.070 0.011 0.000 2.319 207 H HA -0.187 4.253 4.556 -0.194 0.000 0.299 207 H C 0.204 175.318 175.328 -0.358 0.000 1.092 207 H CA 1.948 57.941 56.048 -0.092 0.000 1.302 207 H CB 0.313 30.141 29.762 0.109 0.000 1.373 207 H HN -0.428 7.412 8.280 -0.732 0.000 0.497 208 W N -4.786 116.615 121.300 0.169 0.000 3.425 208 W HA 0.069 4.799 4.660 0.117 0.000 0.318 208 W C -1.478 175.303 176.519 0.436 0.000 1.201 208 W CA -0.863 56.593 57.345 0.184 0.000 1.212 208 W CB 2.445 31.902 29.460 -0.004 0.000 1.355 208 W HN -0.580 7.838 8.180 0.397 0.000 0.515 209 W N 2.687 124.191 121.300 0.340 0.000 2.335 209 W HA 0.223 5.004 4.660 0.202 0.000 0.306 209 W C -0.018 176.659 176.519 0.264 0.000 1.216 209 W CA -2.103 55.383 57.345 0.234 0.000 1.237 209 W CB 0.916 30.448 29.460 0.121 0.000 1.243 209 W HN 0.232 8.775 8.180 0.604 0.000 0.493 210 R N 4.208 124.879 120.500 0.285 0.000 2.308 210 R HA 0.106 4.491 4.340 0.076 0.000 0.305 210 R C -0.652 175.681 176.300 0.055 0.000 1.053 210 R CA 0.246 56.407 56.100 0.102 0.000 0.957 210 R CB 0.571 30.870 30.300 -0.001 0.000 1.022 210 R HN -0.056 8.327 8.270 0.190 0.000 0.461 211 V N -3.577 116.364 119.914 0.045 0.000 3.074 211 V HA 1.075 5.458 4.120 0.109 -0.197 0.314 211 V C -1.839 174.315 176.094 0.101 0.000 1.117 211 V CA -3.724 58.628 62.300 0.087 0.000 1.014 211 V CB 4.029 35.891 31.823 0.066 0.000 1.057 211 V HN -0.146 8.048 8.190 0.007 0.000 0.438 212 Q N 0.509 120.441 119.800 0.220 0.000 2.289 212 Q HA 0.544 5.169 4.340 0.174 -0.181 0.270 212 Q C -1.949 174.271 176.000 0.367 0.000 1.038 212 Q CA -1.517 54.420 55.803 0.223 0.000 0.812 212 Q CB 4.429 33.241 28.738 0.124 0.000 1.300 212 Q HN 0.326 8.754 8.270 0.295 0.019 0.427 213 D N 6.133 126.744 120.400 0.353 0.000 2.312 213 D HA 0.276 5.090 4.640 0.291 0.000 0.248 213 D C 1.043 177.415 176.300 0.120 0.000 1.086 213 D CA -1.417 52.765 54.000 0.304 0.000 0.948 213 D CB 2.567 43.590 40.800 0.372 0.000 1.162 213 D HN 0.767 9.185 8.370 0.286 0.124 0.446 214 K N 3.490 123.927 120.400 0.062 0.000 2.519 214 K HA -0.158 4.188 4.320 0.044 0.000 0.196 214 K C -0.099 176.478 176.600 -0.038 0.000 1.041 214 K CA 2.638 58.941 56.287 0.026 0.000 0.954 214 K CB -0.398 32.114 32.500 0.019 0.000 0.774 214 K HN 0.504 8.764 8.250 0.018 0.000 0.480 215 N N -3.339 115.319 118.700 -0.070 0.000 2.353 215 N HA 0.048 4.708 4.740 -0.135 0.000 0.185 215 N C 0.331 175.581 175.510 -0.434 0.000 1.098 215 N CA -0.133 52.795 53.050 -0.203 0.000 0.872 215 N CB -0.343 38.060 38.487 -0.139 0.000 0.970 215 N HN -0.497 7.789 8.380 -0.009 0.088 0.467 216 G N -0.840 107.781 108.800 -0.298 0.000 2.131 216 G HA2 -0.362 3.516 3.960 -0.137 0.000 0.223 216 G HA3 -0.362 3.438 3.960 -0.267 0.000 0.223 216 G C -1.386 173.368 174.900 -0.244 0.000 0.990 216 G CA 0.121 45.068 45.100 -0.256 0.000 0.671 216 G HN -0.104 7.915 8.290 -0.151 0.181 0.521 217 H N 0.776 119.882 119.070 0.059 0.000 2.519 217 H HA 0.298 4.871 4.556 0.029 0.000 0.316 217 H C -1.457 173.907 175.328 0.059 0.000 1.065 217 H CA -1.383 54.698 56.048 0.056 0.000 1.264 217 H CB 0.640 30.450 29.762 0.080 0.000 1.413 217 H HN -0.460 7.698 8.280 -0.144 0.035 0.465 218 E N 2.804 123.083 120.200 0.131 0.000 2.299 218 E HA 0.922 5.477 4.350 0.060 -0.169 0.265 218 E C -1.276 175.302 176.600 -0.036 0.000 0.911 218 E CA -2.400 54.021 56.400 0.036 0.000 0.789 218 E CB 3.670 33.361 29.700 -0.014 0.000 1.246 218 E HN 0.211 8.650 8.360 0.132 0.000 0.427 219 G N -1.753 106.983 108.800 -0.107 0.000 2.411 219 G HA2 0.130 3.998 3.960 -0.285 0.000 0.295 219 G HA3 0.130 4.116 3.960 -0.094 -0.082 0.295 219 G C -2.289 172.504 174.900 -0.178 0.000 1.542 219 G CA 0.358 45.352 45.100 -0.177 0.000 0.814 219 G HN -0.157 8.077 8.290 -0.093 0.000 0.557 220 Y N 0.694 120.974 120.300 -0.033 0.000 2.610 220 Y HA -0.138 4.586 4.550 0.112 -0.107 0.332 220 Y C -0.865 175.048 175.900 0.022 0.000 1.201 220 Y CA 1.549 59.653 58.100 0.007 0.000 1.465 220 Y CB 0.373 38.722 38.460 -0.185 0.000 1.283 220 Y HN 0.591 8.639 8.280 -0.209 0.106 0.563 221 A N 1.905 124.941 122.820 0.360 0.000 2.414 221 A HA 0.480 4.794 4.320 -0.010 0.000 0.306 221 A C -3.021 174.756 177.584 0.323 0.000 1.054 221 A CA -3.113 49.037 52.037 0.188 0.000 0.724 221 A CB 2.615 21.660 19.000 0.075 0.000 1.267 221 A HN 1.142 9.477 8.150 0.504 0.117 0.418 222 P HA 0.170 4.471 4.420 -0.198 0.000 0.275 222 P C 0.033 177.295 177.300 -0.064 0.000 1.276 222 P CA -0.227 62.846 63.100 -0.045 0.000 0.782 222 P CB 0.576 32.193 31.700 -0.138 0.000 0.851 223 S N 4.370 119.912 115.700 -0.263 0.000 2.507 223 S HA -0.315 3.962 4.470 -0.321 0.000 0.235 223 S C 1.537 175.913 174.600 -0.373 0.000 0.988 223 S CA 2.389 60.268 58.200 -0.535 0.000 0.944 223 S CB -0.501 61.819 63.200 -1.468 0.000 0.762 223 S HN 0.308 8.413 8.310 -0.341 0.000 0.526 224 S N 1.182 116.756 115.700 -0.211 0.000 2.377 224 S HA -0.129 4.210 4.470 -0.219 0.000 0.223 224 S C 0.331 174.895 174.600 -0.061 0.000 1.030 224 S CA 2.095 60.212 58.200 -0.138 0.000 0.970 224 S CB -0.004 63.143 63.200 -0.087 0.000 0.830 224 S HN -0.004 8.110 8.310 -0.196 0.078 0.473 225 Y N 0.090 120.364 120.300 -0.043 0.000 2.471 225 Y HA 0.061 4.713 4.550 0.170 0.000 0.321 225 Y C -1.882 174.081 175.900 0.106 0.000 1.195 225 Y CA -0.317 57.845 58.100 0.104 0.000 1.272 225 Y CB -0.773 37.780 38.460 0.156 0.000 1.097 225 Y HN -0.559 7.979 8.280 0.429 0.000 0.507 226 L N -7.975 113.322 121.223 0.123 0.000 2.630 226 L HA 0.938 5.455 4.340 0.115 -0.108 0.258 226 L C -2.170 174.721 176.870 0.036 0.000 1.072 226 L CA -1.469 53.433 54.840 0.104 0.000 0.885 226 L CB 3.553 45.705 42.059 0.155 0.000 1.502 226 L HN -0.905 7.221 8.230 0.039 0.127 0.406 227 V N -3.524 116.435 119.914 0.076 0.000 3.114 227 V HA 0.351 4.486 4.120 0.024 0.000 0.308 227 V C -0.908 175.272 176.094 0.144 0.000 1.168 227 V CA -2.261 60.079 62.300 0.066 0.000 1.015 227 V CB 4.153 35.995 31.823 0.031 0.000 1.050 227 V HN -0.161 8.092 8.190 0.104 0.000 0.433 228 E N 2.461 122.762 120.200 0.168 0.000 2.398 228 E HA -0.148 4.349 4.350 0.246 0.000 0.263 228 E C -0.611 176.046 176.600 0.095 0.000 1.046 228 E CA 1.449 57.960 56.400 0.186 0.000 0.908 228 E CB 0.520 30.334 29.700 0.190 0.000 0.963 228 E HN 0.318 8.758 8.360 0.133 0.000 0.431 229 K N 3.862 124.300 120.400 0.064 0.000 2.435 229 K HA 0.047 4.382 4.320 0.025 0.000 0.199 229 K C -0.567 176.036 176.600 0.005 0.000 1.153 229 K CA -0.307 55.993 56.287 0.023 0.000 0.974 229 K CB 1.154 33.653 32.500 -0.001 0.000 0.997 229 K HN 0.309 8.599 8.250 0.067 0.000 0.547 230 S N -0.773 114.930 115.700 0.005 0.000 3.650 230 S HA -0.273 4.195 4.470 -0.004 0.000 0.800 230 S C -2.262 172.326 174.600 -0.020 0.000 1.435 230 S CA 0.799 58.997 58.200 -0.003 0.000 1.244 230 S CB -0.928 62.278 63.200 0.009 0.000 0.437 230 S HN -0.446 7.874 8.310 0.016 0.000 0.571 231 P HA 0.160 4.561 4.420 -0.031 0.000 0.274 231 P C -1.288 176.004 177.300 -0.013 0.000 1.231 231 P CA 0.262 63.352 63.100 -0.017 0.000 0.790 231 P CB 0.498 32.195 31.700 -0.004 0.000 0.951 232 N N 0.000 118.691 118.700 -0.014 0.000 1.763 232 N HA 0.000 4.733 4.740 -0.011 0.000 0.220 232 N CA 0.000 53.044 53.050 -0.010 0.000 0.885 232 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 232 N HN 0.000 8.370 8.380 -0.017 0.000 0.667