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 1rgo_1_A DATA FIRST_RESID 151 DATA SEQUENCE STRYKTELCR PFEESGTCKY GEKCQFAHGF HELRSLTRHP KYKTELCRTF DATA SEQUENCE HTIGFCPYGP RCHFIHNADE 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 151 S HA 0.000 4.455 4.470 -0.025 0.000 0.000 151 S C 0.000 174.591 174.600 -0.016 0.000 0.000 151 S CA 0.000 58.183 58.200 -0.029 0.000 0.000 151 S CB 0.000 63.185 63.200 -0.026 0.000 0.000 152 T N 2.989 117.535 114.554 -0.013 0.000 3.007 152 T HA -0.123 4.222 4.350 -0.007 0.000 0.270 152 T C 1.573 176.269 174.700 -0.007 0.000 1.107 152 T CA 1.447 63.543 62.100 -0.008 0.000 1.118 152 T CB 0.015 68.877 68.868 -0.010 0.000 0.889 152 T HN 0.517 8.750 8.240 -0.012 0.000 0.506 153 R N 0.150 120.636 120.500 -0.023 0.000 2.319 153 R HA 0.094 4.398 4.340 -0.060 0.000 0.204 153 R C -0.380 175.846 176.300 -0.122 0.000 0.954 153 R CA -2.573 53.486 56.100 -0.069 0.000 1.066 153 R CB -1.333 28.918 30.300 -0.081 0.000 0.991 153 R HN -0.551 7.666 8.270 -0.022 0.040 0.486 154 Y N 3.674 123.854 120.300 -0.201 0.000 2.729 154 Y HA -0.394 4.060 4.550 -0.337 -0.106 0.331 154 Y C -0.338 175.422 175.900 -0.233 0.000 1.208 154 Y CA 1.446 59.398 58.100 -0.245 0.000 1.521 154 Y CB -0.184 38.172 38.460 -0.174 0.000 1.233 154 Y HN -0.542 7.705 8.280 0.085 0.085 0.539 155 K N 3.275 123.197 120.400 -0.797 0.000 3.016 155 K HA -0.460 3.617 4.320 -0.540 -0.081 0.262 155 K C -0.509 175.903 176.600 -0.314 0.000 1.043 155 K CA 1.399 57.311 56.287 -0.626 0.000 0.761 155 K CB -2.669 29.351 32.500 -0.801 0.000 1.230 155 K HN 0.963 8.580 8.250 -0.878 0.107 0.485 156 T N -6.360 108.052 114.554 -0.236 0.000 3.081 156 T HA -0.049 4.237 4.350 -0.107 0.000 0.250 156 T C 0.063 174.720 174.700 -0.071 0.000 1.100 156 T CA 0.881 62.907 62.100 -0.124 0.000 1.038 156 T CB 0.531 69.340 68.868 -0.098 0.000 0.962 156 T HN -0.310 7.727 8.240 -0.294 0.027 0.516 157 E N 0.203 120.374 120.200 -0.049 0.000 2.317 157 E HA 0.188 4.563 4.350 0.042 0.000 0.270 157 E C -1.935 174.723 176.600 0.098 0.000 0.885 157 E CA -1.951 54.489 56.400 0.067 0.000 0.760 157 E CB 2.831 32.638 29.700 0.179 0.000 1.227 157 E HN -0.348 7.892 8.360 -0.127 0.045 0.434 158 L N 2.953 124.205 121.223 0.049 0.000 2.485 158 L HA -0.175 4.221 4.340 -0.086 -0.107 0.275 158 L C 0.050 176.958 176.870 0.064 0.000 1.207 158 L CA 0.680 55.512 54.840 -0.013 0.000 0.855 158 L CB 0.693 42.715 42.059 -0.061 0.000 1.114 158 L HN 0.316 8.572 8.230 0.044 0.000 0.485 159 C N 5.467 124.817 119.300 0.083 0.000 2.459 159 C HA -0.008 4.416 4.460 -0.060 0.000 0.358 159 C C 0.996 176.011 174.990 0.041 0.000 1.162 159 C CA 0.167 59.235 59.018 0.082 0.000 1.559 159 C CB -1.832 26.077 27.740 0.282 0.000 2.132 159 C HN 0.650 8.818 8.230 0.054 0.095 0.536 160 R N 7.042 127.506 120.500 -0.061 0.000 2.081 160 R HA -0.201 4.137 4.340 -0.003 0.000 0.235 160 R C -1.051 175.242 176.300 -0.012 0.000 1.131 160 R CA 5.323 61.404 56.100 -0.032 0.000 0.960 160 R CB -2.172 28.090 30.300 -0.063 0.000 0.856 160 R HN 0.197 8.366 8.270 -0.170 0.000 0.436 161 P HA -0.138 4.269 4.420 -0.022 0.000 0.217 161 P C 0.873 178.182 177.300 0.015 0.000 1.150 161 P CA 2.776 65.874 63.100 -0.003 0.000 0.832 161 P CB -0.324 31.383 31.700 0.011 0.000 0.787 162 F N -0.331 119.560 119.950 -0.098 0.000 2.146 162 F HA -0.154 4.426 4.527 -0.167 -0.154 0.298 162 F C 1.952 177.686 175.800 -0.109 0.000 1.096 162 F CA 2.588 60.492 58.000 -0.160 0.000 1.275 162 F CB 0.495 39.308 39.000 -0.311 0.000 1.008 162 F HN -0.866 7.549 8.300 0.192 0.000 0.480 163 E N -1.481 118.751 120.200 0.054 0.000 2.204 163 E HA -0.271 4.065 4.350 -0.024 0.000 0.194 163 E C 1.858 178.411 176.600 -0.078 0.000 0.989 163 E CA 2.578 58.971 56.400 -0.012 0.000 0.824 163 E CB -0.444 29.279 29.700 0.037 0.000 0.756 163 E HN -0.054 8.391 8.360 0.141 0.000 0.477 164 E N -1.789 118.366 120.200 -0.075 0.000 2.086 164 E HA -0.082 4.238 4.350 -0.049 0.000 0.190 164 E C 1.461 177.997 176.600 -0.107 0.000 0.975 164 E CA 1.979 58.338 56.400 -0.068 0.000 0.813 164 E CB 0.651 30.325 29.700 -0.043 0.000 0.768 164 E HN -0.051 8.177 8.360 -0.052 0.101 0.457 165 S N -3.755 111.855 115.700 -0.151 0.000 2.578 165 S HA 0.161 4.558 4.470 -0.122 0.000 0.228 165 S C 0.081 174.527 174.600 -0.258 0.000 1.022 165 S CA 0.128 58.235 58.200 -0.154 0.000 0.967 165 S CB 1.328 64.467 63.200 -0.102 0.000 0.914 165 S HN -0.144 8.074 8.310 -0.152 0.000 0.515 166 G N 0.651 109.168 108.800 -0.473 0.000 2.162 166 G HA2 -0.380 2.899 3.960 -1.261 0.000 0.260 166 G HA3 -0.380 3.284 3.960 -0.492 0.000 0.260 166 G C -0.952 173.521 174.900 -0.711 0.000 0.976 166 G CA 0.709 45.348 45.100 -0.769 0.000 0.655 166 G HN -0.001 7.904 8.290 -0.478 0.098 0.533 167 T N -1.097 113.220 114.554 -0.394 0.000 2.903 167 T HA 0.204 4.552 4.350 -0.003 0.000 0.299 167 T C -2.090 172.663 174.700 0.089 0.000 1.093 167 T CA -0.747 61.306 62.100 -0.080 0.000 1.002 167 T CB 2.132 70.971 68.868 -0.048 0.000 1.127 167 T HN -0.571 7.417 8.240 -0.330 0.054 0.488 168 C N 5.415 124.825 119.300 0.183 0.000 2.642 168 C HA 0.227 4.807 4.460 0.201 0.000 0.344 168 C C 0.706 175.824 174.990 0.213 0.000 1.110 168 C CA -0.488 58.665 59.018 0.225 0.000 1.298 168 C CB 2.239 30.135 27.740 0.260 0.000 1.827 168 C HN 0.444 8.782 8.230 0.180 0.000 0.467 169 K N 6.464 126.974 120.400 0.182 0.000 2.442 169 K HA -0.124 4.215 4.320 0.031 0.000 0.198 169 K C 0.381 176.956 176.600 -0.041 0.000 1.042 169 K CA 1.614 57.925 56.287 0.040 0.000 0.958 169 K CB -0.325 32.148 32.500 -0.045 0.000 0.766 169 K HN 0.460 8.832 8.250 0.203 0.000 0.474 170 Y N -1.773 118.602 120.300 0.126 0.000 2.517 170 Y HA -0.177 4.430 4.550 0.096 0.000 0.281 170 Y C 0.485 176.463 175.900 0.130 0.000 1.125 170 Y CA 0.615 58.789 58.100 0.123 0.000 1.283 170 Y CB 0.808 39.353 38.460 0.143 0.000 1.042 170 Y HN -0.828 7.700 8.280 0.506 0.055 0.547 171 G N -0.550 108.431 108.800 0.301 0.000 2.596 171 G HA2 -0.541 3.579 3.960 0.266 0.000 0.295 171 G HA3 -0.541 3.513 3.960 0.156 0.000 0.295 171 G C 0.530 175.550 174.900 0.200 0.000 1.240 171 G CA 0.867 46.109 45.100 0.237 0.000 0.985 171 G HN -0.651 7.702 8.290 0.335 0.138 0.555 172 E N 2.383 122.653 120.200 0.117 0.000 2.472 172 E HA -0.185 4.177 4.350 0.019 0.000 0.200 172 E C 0.955 177.593 176.600 0.063 0.000 1.046 172 E CA 1.568 58.003 56.400 0.059 0.000 0.871 172 E CB -0.618 29.115 29.700 0.055 0.000 0.806 172 E HN 0.375 8.799 8.360 0.107 0.000 0.533 173 K N -3.306 117.161 120.400 0.113 0.000 2.374 173 K HA 0.130 4.523 4.320 0.121 0.000 0.196 173 K C -0.434 176.282 176.600 0.194 0.000 1.023 173 K CA -0.498 55.876 56.287 0.146 0.000 1.103 173 K CB 0.230 32.821 32.500 0.152 0.000 0.848 173 K HN -0.514 7.745 8.250 0.141 0.076 0.528 174 C N 2.851 122.237 119.300 0.144 0.000 2.634 174 C HA -0.163 4.404 4.460 0.178 0.000 0.418 174 C C 0.272 175.236 174.990 -0.043 0.000 1.373 174 C CA 1.449 60.521 59.018 0.089 0.000 1.756 174 C CB 0.312 28.055 27.740 0.006 0.000 2.589 174 C HN -0.491 7.642 8.230 0.101 0.158 0.602 175 Q N 3.470 123.246 119.800 -0.040 0.000 2.415 175 Q HA -0.033 4.300 4.340 -0.012 0.000 0.206 175 Q C -0.800 174.794 176.000 -0.677 0.000 0.946 175 Q CA 0.308 55.977 55.803 -0.225 0.000 0.951 175 Q CB -0.465 28.140 28.738 -0.222 0.000 1.026 175 Q HN 0.341 8.609 8.270 -0.003 0.000 0.510 176 F N -0.933 118.806 119.950 -0.352 0.000 2.598 176 F HA 0.112 4.453 4.527 -0.311 0.000 0.327 176 F C -1.338 174.229 175.800 -0.389 0.000 1.057 176 F CA -1.528 56.284 58.000 -0.314 0.000 0.957 176 F CB 3.513 42.408 39.000 -0.176 0.000 1.278 176 F HN -0.804 7.399 8.300 -0.021 0.085 0.484 177 A N -0.488 122.253 122.820 -0.132 0.000 2.396 177 A HA 0.116 4.242 4.320 -0.323 0.000 0.279 177 A C -0.030 177.475 177.584 -0.131 0.000 1.165 177 A CA -0.539 51.367 52.037 -0.219 0.000 0.824 177 A CB 0.515 19.399 19.000 -0.193 0.000 1.100 177 A HN 0.618 8.750 8.150 -0.030 0.000 0.516 178 H N 5.397 124.256 119.070 -0.352 0.000 2.482 178 H HA -0.061 4.150 4.556 -0.574 0.000 0.286 178 H C 0.275 175.405 175.328 -0.331 0.000 1.017 178 H CA 0.703 56.383 56.048 -0.613 0.000 1.322 178 H CB 1.393 30.483 29.762 -1.120 0.000 1.426 178 H HN 0.270 8.610 8.280 -0.337 -0.262 0.546 179 G N -4.951 103.787 108.800 -0.104 0.000 2.563 179 G HA2 0.298 4.237 3.960 -0.035 0.000 0.302 179 G HA3 0.298 4.306 3.960 0.079 0.000 0.302 179 G C -0.369 174.493 174.900 -0.064 0.000 1.301 179 G CA -1.131 43.953 45.100 -0.028 0.000 0.965 179 G HN -0.634 7.842 8.290 -0.122 -0.259 0.480 180 F N 0.292 120.295 119.950 0.089 0.000 2.333 180 F HA -0.308 4.242 4.527 0.037 0.000 0.300 180 F C 1.534 177.376 175.800 0.070 0.000 1.083 180 F CA 2.292 60.330 58.000 0.063 0.000 1.395 180 F CB -0.030 39.008 39.000 0.064 0.000 1.056 180 F HN 0.447 8.911 8.300 0.273 0.000 0.529 181 H N -0.990 118.182 119.070 0.169 0.000 2.518 181 H HA -0.206 4.405 4.556 0.091 0.000 0.289 181 H C 0.547 175.895 175.328 0.033 0.000 1.051 181 H CA 1.965 58.066 56.048 0.089 0.000 1.280 181 H CB -0.571 29.235 29.762 0.073 0.000 1.380 181 H HN 0.111 8.582 8.280 0.376 0.034 0.566 182 E N -3.653 116.541 120.200 -0.010 0.000 2.472 182 E HA 0.007 4.273 4.350 -0.140 0.000 0.196 182 E C -0.314 176.210 176.600 -0.127 0.000 1.033 182 E CA -0.478 55.858 56.400 -0.106 0.000 0.886 182 E CB 0.725 30.349 29.700 -0.126 0.000 0.944 182 E HN -0.381 7.832 8.360 0.045 0.174 0.492 183 L N 0.501 121.678 121.223 -0.076 0.000 2.513 183 L HA -0.192 4.323 4.340 -0.109 -0.240 0.272 183 L C 0.484 177.313 176.870 -0.069 0.000 1.187 183 L CA 0.833 55.633 54.840 -0.067 0.000 0.895 183 L CB -0.205 41.862 42.059 0.013 0.000 1.147 183 L HN -0.807 7.287 8.230 -0.020 0.124 0.483 184 R N 4.416 124.869 120.500 -0.078 0.000 2.603 184 R HA 0.165 4.469 4.340 -0.060 0.000 0.231 184 R C -0.502 175.766 176.300 -0.053 0.000 1.263 184 R CA -0.806 55.258 56.100 -0.060 0.000 1.102 184 R CB 1.320 31.595 30.300 -0.043 0.000 1.527 184 R HN -0.319 7.891 8.270 -0.099 0.000 0.554 185 S N 0.067 115.736 115.700 -0.052 0.000 2.451 185 S HA 0.180 4.613 4.470 -0.062 0.000 0.301 185 S C -0.960 173.598 174.600 -0.070 0.000 1.116 185 S CA -0.435 57.729 58.200 -0.060 0.000 1.093 185 S CB 0.776 63.943 63.200 -0.056 0.000 1.017 185 S HN 0.052 8.335 8.310 -0.046 0.000 0.482 186 L N 5.294 126.459 121.223 -0.095 0.000 2.290 186 L HA 0.151 4.445 4.340 -0.076 0.000 0.284 186 L C 0.651 177.452 176.870 -0.115 0.000 1.078 186 L CA -0.064 54.713 54.840 -0.105 0.000 0.815 186 L CB 0.512 42.485 42.059 -0.144 0.000 1.162 186 L HN 0.298 8.463 8.230 -0.107 0.000 0.435 187 T N 6.912 121.418 114.554 -0.079 0.000 2.775 187 T HA -0.033 4.265 4.350 -0.086 0.000 0.287 187 T C -0.280 174.379 174.700 -0.069 0.000 0.909 187 T CA 0.739 62.795 62.100 -0.073 0.000 1.081 187 T CB -0.105 68.735 68.868 -0.047 0.000 0.891 187 T HN 0.297 8.502 8.240 -0.059 0.000 0.544 188 R N 4.152 124.584 120.500 -0.114 0.000 2.720 188 R HA 0.293 4.646 4.340 0.021 0.000 0.272 188 R C -0.861 175.448 176.300 0.016 0.000 0.991 188 R CA -1.347 54.700 56.100 -0.088 0.000 1.010 188 R CB 1.684 31.728 30.300 -0.426 0.000 1.141 188 R HN 0.130 8.313 8.270 -0.145 0.000 0.494 189 H N 2.831 121.931 119.070 0.050 0.000 2.948 189 H HA 0.023 4.574 4.556 -0.009 0.000 0.351 189 H C 0.934 176.275 175.328 0.023 0.000 1.079 189 H CA -0.229 55.832 56.048 0.021 0.000 1.407 189 H CB 1.377 31.140 29.762 0.002 0.000 1.373 189 H HN 0.270 8.756 8.280 0.344 0.000 0.605 190 P HA -0.086 4.307 4.420 -0.044 0.000 0.222 190 P C -0.175 177.178 177.300 0.089 0.000 1.147 190 P CA 1.257 64.311 63.100 -0.077 0.000 0.790 190 P CB 0.278 31.886 31.700 -0.153 0.000 0.780 191 K N -3.055 117.533 120.400 0.313 0.000 2.469 191 K HA 0.091 4.463 4.320 0.087 0.000 0.201 191 K C 0.264 176.901 176.600 0.061 0.000 1.028 191 K CA -0.970 55.421 56.287 0.174 0.000 1.170 191 K CB -0.318 32.271 32.500 0.148 0.000 0.874 191 K HN -0.356 8.349 8.250 0.806 0.028 0.507 192 Y N 3.159 123.449 120.300 -0.016 0.000 2.865 192 Y HA -0.476 3.976 4.550 -0.163 0.000 0.338 192 Y C -0.379 175.424 175.900 -0.162 0.000 1.269 192 Y CA 2.027 60.064 58.100 -0.105 0.000 1.585 192 Y CB -0.553 37.876 38.460 -0.052 0.000 1.224 192 Y HN -0.455 7.823 8.280 0.288 0.175 0.554 193 K N 4.226 124.232 120.400 -0.658 0.000 3.419 193 K HA -0.314 3.702 4.320 -0.472 0.020 0.272 193 K C -0.939 175.514 176.600 -0.244 0.000 0.973 193 K CA 1.412 57.388 56.287 -0.519 0.000 0.749 193 K CB -2.402 29.715 32.500 -0.639 0.000 1.403 193 K HN 0.782 8.463 8.250 -0.771 0.106 0.456 194 T N -5.931 108.511 114.554 -0.188 0.000 2.971 194 T HA 0.089 4.398 4.350 -0.068 0.000 0.252 194 T C 0.160 174.833 174.700 -0.044 0.000 1.022 194 T CA 0.285 62.335 62.100 -0.084 0.000 0.980 194 T CB 1.815 70.653 68.868 -0.050 0.000 1.044 194 T HN -0.251 7.829 8.240 -0.268 0.000 0.501 195 E N 1.161 121.353 120.200 -0.014 0.000 2.277 195 E HA 0.287 4.649 4.350 0.020 0.000 0.266 195 E C -1.529 175.134 176.600 0.105 0.000 0.901 195 E CA -1.992 54.451 56.400 0.072 0.000 0.782 195 E CB 3.221 33.023 29.700 0.171 0.000 1.228 195 E HN -0.053 8.262 8.360 -0.076 0.000 0.424 196 L N 1.533 122.747 121.223 -0.015 0.000 2.453 196 L HA -0.208 4.058 4.340 -0.124 0.000 0.272 196 L C -0.006 176.865 176.870 0.001 0.000 1.182 196 L CA 0.270 55.017 54.840 -0.154 0.000 0.858 196 L CB 0.035 41.786 42.059 -0.512 0.000 1.120 196 L HN 0.298 8.497 8.230 -0.051 0.000 0.474 197 C N 5.920 125.327 119.300 0.179 0.000 2.657 197 C HA -0.074 4.380 4.460 -0.009 0.000 0.404 197 C C 1.269 176.355 174.990 0.160 0.000 1.369 197 C CA 0.838 59.975 59.018 0.198 0.000 1.665 197 C CB -0.138 27.862 27.740 0.433 0.000 2.453 197 C HN 0.520 8.801 8.230 0.258 0.104 0.599 198 R N 7.817 128.299 120.500 -0.030 0.000 2.080 198 R HA -0.314 4.051 4.340 0.040 0.000 0.236 198 R C 2.289 178.630 176.300 0.068 0.000 1.137 198 R CA 3.278 59.381 56.100 0.005 0.000 0.943 198 R CB -0.609 29.641 30.300 -0.082 0.000 0.846 198 R HN 0.651 8.804 8.270 -0.195 0.000 0.431 199 T N 1.817 116.401 114.554 0.049 0.000 2.684 199 T HA -0.343 4.030 4.350 0.038 0.000 0.267 199 T C 1.546 176.283 174.700 0.063 0.000 1.036 199 T CA 3.738 65.872 62.100 0.058 0.000 1.148 199 T CB -0.325 68.586 68.868 0.071 0.000 0.863 199 T HN 0.011 8.250 8.240 -0.001 0.000 0.436 200 F N 1.980 121.886 119.950 -0.073 0.000 2.186 200 F HA -0.350 4.188 4.527 -0.228 -0.148 0.299 200 F C 0.753 176.468 175.800 -0.142 0.000 1.090 200 F CA 2.790 60.671 58.000 -0.198 0.000 1.307 200 F CB 0.577 39.318 39.000 -0.431 0.000 1.019 200 F HN -0.849 7.596 8.300 0.242 0.000 0.489 201 H N -4.146 114.985 119.070 0.101 0.000 2.547 201 H HA -0.028 4.533 4.556 0.007 0.000 0.266 201 H C 0.249 175.557 175.328 -0.034 0.000 0.988 201 H CA 2.212 58.282 56.048 0.037 0.000 1.147 201 H CB 0.532 30.349 29.762 0.092 0.000 1.365 201 H HN 0.116 8.686 8.280 0.484 0.000 0.589 202 T N -0.514 114.051 114.554 0.018 0.000 3.205 202 T HA 0.007 4.358 4.350 0.001 0.000 0.238 202 T C 1.345 176.013 174.700 -0.052 0.000 0.974 202 T CA 1.896 63.992 62.100 -0.006 0.000 1.246 202 T CB 1.486 70.363 68.868 0.015 0.000 1.007 202 T HN -0.429 7.642 8.240 0.026 0.185 0.414 203 I N -0.723 119.816 120.570 -0.051 0.000 3.111 203 I HA -0.077 4.073 4.170 -0.033 0.000 0.272 203 I C 0.863 176.913 176.117 -0.112 0.000 1.268 203 I CA 0.851 62.125 61.300 -0.042 0.000 1.467 203 I CB 0.293 38.310 38.000 0.029 0.000 1.087 203 I HN 0.102 8.294 8.210 -0.030 0.000 0.467 204 G N -1.194 107.444 108.800 -0.269 0.000 2.179 204 G HA2 -0.385 3.220 3.960 -0.749 0.000 0.260 204 G HA3 -0.385 3.383 3.960 -0.319 0.000 0.260 204 G C -1.152 173.448 174.900 -0.500 0.000 0.977 204 G CA 0.239 45.049 45.100 -0.483 0.000 0.641 204 G HN -0.305 7.776 8.290 -0.281 0.041 0.533 205 F N -1.273 118.426 119.950 -0.417 0.000 2.685 205 F HA 0.282 4.715 4.527 -0.156 0.000 0.315 205 F C -2.224 173.585 175.800 0.014 0.000 1.126 205 F CA -1.198 56.700 58.000 -0.169 0.000 0.950 205 F CB 2.821 41.774 39.000 -0.078 0.000 1.360 205 F HN -0.796 7.371 8.300 -0.117 0.063 0.469 206 C N 3.882 122.565 119.300 -1.029 0.000 2.701 206 C HA 0.384 4.721 4.460 -0.205 0.000 0.336 206 C C -1.405 173.167 174.990 -0.696 0.000 1.123 206 C CA -2.841 55.873 59.018 -0.506 0.000 1.326 206 C CB 1.513 29.182 27.740 -0.118 0.000 1.833 206 C HN 0.373 7.278 8.230 -2.209 0.000 0.473 207 P HA 0.029 4.415 4.420 -0.057 0.000 0.233 207 P C -0.955 176.274 177.300 -0.117 0.000 1.167 207 P CA 1.688 64.714 63.100 -0.122 0.000 0.770 207 P CB -0.012 31.648 31.700 -0.068 0.000 0.837 208 Y N -2.769 117.523 120.300 -0.013 0.000 2.519 208 Y HA -0.078 4.513 4.550 0.068 0.000 0.287 208 Y C 0.816 176.746 175.900 0.049 0.000 1.128 208 Y CA 0.893 59.026 58.100 0.055 0.000 1.282 208 Y CB 0.314 38.837 38.460 0.106 0.000 1.027 208 Y HN -0.748 7.703 8.280 0.368 0.049 0.551 209 G N -0.967 107.932 108.800 0.165 0.000 2.566 209 G HA2 -0.394 3.636 3.960 0.117 0.000 0.280 209 G HA3 -0.394 3.642 3.960 0.127 0.000 0.280 209 G C -1.643 173.341 174.900 0.140 0.000 1.225 209 G CA 0.287 45.475 45.100 0.147 0.000 0.966 209 G HN -0.461 7.728 8.290 0.074 0.146 0.560 210 P HA -0.097 4.275 4.420 -0.080 0.000 0.230 210 P C 0.395 177.682 177.300 -0.021 0.000 1.158 210 P CA 1.297 64.395 63.100 -0.002 0.000 0.769 210 P CB -0.149 31.572 31.700 0.035 0.000 0.807 211 R N -2.935 117.591 120.500 0.043 0.000 2.313 211 R HA -0.005 4.339 4.340 0.005 0.000 0.199 211 R C 0.145 176.449 176.300 0.006 0.000 0.958 211 R CA 0.033 56.160 56.100 0.045 0.000 1.047 211 R CB -0.665 29.710 30.300 0.127 0.000 0.955 211 R HN -0.633 7.639 8.270 0.091 0.053 0.481 212 C N 0.753 120.035 119.300 -0.031 0.000 2.657 212 C HA -0.157 4.330 4.460 0.045 0.000 0.420 212 C C -0.216 174.638 174.990 -0.226 0.000 1.323 212 C CA 1.058 60.033 59.018 -0.072 0.000 1.894 212 C CB 0.747 28.392 27.740 -0.158 0.000 2.681 212 C HN -0.554 7.479 8.230 -0.051 0.167 0.613 213 H N 4.442 123.425 119.070 -0.146 0.000 2.524 213 H HA 0.149 4.507 4.556 -0.330 0.000 0.280 213 H C -1.045 173.810 175.328 -0.788 0.000 1.018 213 H CA 0.403 56.239 56.048 -0.354 0.000 1.165 213 H CB -0.091 29.527 29.762 -0.240 0.000 1.411 213 H HN 0.363 8.786 8.280 0.238 0.000 0.569 214 F N -2.114 117.651 119.950 -0.309 0.000 2.579 214 F HA 0.177 4.562 4.527 -0.237 0.000 0.324 214 F C -1.001 174.629 175.800 -0.283 0.000 1.058 214 F CA -1.111 56.743 58.000 -0.244 0.000 0.944 214 F CB 3.526 42.454 39.000 -0.120 0.000 1.245 214 F HN -0.963 7.233 8.300 -0.052 0.073 0.477 215 I N 0.099 120.658 120.570 -0.018 0.000 2.587 215 I HA -0.150 3.906 4.170 -0.189 0.000 0.284 215 I C -0.081 176.107 176.117 0.119 0.000 1.134 215 I CA 0.758 62.027 61.300 -0.052 0.000 1.410 215 I CB -0.253 37.737 38.000 -0.016 0.000 1.392 215 I HN 0.473 8.708 8.210 0.043 0.000 0.545 216 H N 8.047 126.961 119.070 -0.260 0.000 2.366 216 H HA -0.079 4.127 4.556 -0.584 0.000 0.330 216 H C 0.237 175.321 175.328 -0.408 0.000 1.142 216 H CA 1.502 57.106 56.048 -0.740 0.000 1.655 216 H CB 1.432 30.377 29.762 -1.360 0.000 1.519 216 H HN 0.059 8.216 8.280 -0.204 0.000 0.609 217 N N -1.457 117.103 118.700 -0.233 0.000 2.438 217 N HA -0.006 4.839 4.740 0.174 0.000 0.282 217 N C -0.030 175.509 175.510 0.047 0.000 1.037 217 N CA -0.351 52.728 53.050 0.047 0.000 0.942 217 N CB 0.556 39.098 38.487 0.091 0.000 1.136 217 N HN -0.150 8.048 8.380 -0.304 0.000 0.481 218 A N 4.197 127.072 122.820 0.092 0.000 2.209 218 A HA -0.080 4.259 4.320 0.032 0.000 0.212 218 A C -0.898 176.710 177.584 0.041 0.000 1.158 218 A CA 0.522 52.593 52.037 0.057 0.000 0.742 218 A CB 0.237 19.281 19.000 0.073 0.000 0.790 218 A HN 0.356 8.590 8.150 0.141 0.000 0.472 219 D N -1.714 118.715 120.400 0.048 0.000 2.192 219 D HA 0.119 4.778 4.640 0.032 0.000 0.246 219 D C -0.647 175.674 176.300 0.034 0.000 1.042 219 D CA -0.354 53.670 54.000 0.039 0.000 0.847 219 D CB 1.687 42.515 40.800 0.046 0.000 1.186 219 D HN -0.472 8.217 8.370 0.064 -0.281 0.461 220 E N 0.000 120.215 120.200 0.026 0.000 2.725 220 E HA 0.000 4.363 4.350 0.021 0.000 0.291 220 E CA 0.000 56.415 56.400 0.024 0.000 0.976 220 E CB 0.000 29.711 29.700 0.019 0.000 0.812 220 E HN 0.000 8.374 8.360 0.023 0.000 0.440