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 1ibi_1_A DATA FIRST_RESID 117 DATA SEQUENCE AEKCSRCGDS VYAAEKVIGA GKPWHKNCFR CAKCGKSLES TTLTEKEGEI DATA SEQUENCE YCKGCYAKN 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 117 A HA 0.000 4.242 4.320 -0.130 0.000 0.244 117 A C 0.000 177.473 177.584 -0.184 0.000 1.274 117 A CA 0.000 51.949 52.037 -0.147 0.000 0.836 117 A CB 0.000 18.809 19.000 -0.318 0.000 0.831 118 E N -1.031 119.018 120.200 -0.251 0.000 2.356 118 E HA 0.196 4.425 4.350 -0.201 0.000 0.275 118 E C -2.182 174.246 176.600 -0.288 0.000 0.904 118 E CA -1.194 55.064 56.400 -0.236 0.000 0.757 118 E CB 4.019 33.586 29.700 -0.222 0.000 1.232 118 E HN 0.328 8.505 8.360 -0.305 0.000 0.442 119 K N 2.872 123.124 120.400 -0.247 0.000 2.205 119 K HA 0.052 4.219 4.320 -0.255 0.000 0.279 119 K C -0.800 175.657 176.600 -0.238 0.000 1.027 119 K CA -0.594 55.556 56.287 -0.229 0.000 0.932 119 K CB 1.047 33.452 32.500 -0.160 0.000 1.032 119 K HN 0.156 8.280 8.250 -0.210 0.000 0.466 120 C N 6.906 126.082 119.300 -0.207 0.000 2.415 120 C HA 0.184 4.501 4.460 -0.239 0.000 0.369 120 C C 1.421 176.380 174.990 -0.052 0.000 1.279 120 C CA -0.783 58.141 59.018 -0.157 0.000 1.886 120 C CB 0.308 27.977 27.740 -0.119 0.000 2.468 120 C HN 0.058 8.176 8.230 -0.186 0.000 0.553 121 S N 8.773 124.454 115.700 -0.032 0.000 2.461 121 S HA -0.202 4.256 4.470 -0.020 0.000 0.228 121 S C 1.259 175.904 174.600 0.075 0.000 1.005 121 S CA 3.020 61.227 58.200 0.011 0.000 0.942 121 S CB 0.006 63.209 63.200 0.005 0.000 0.776 121 S HN 0.603 8.867 8.310 -0.076 0.000 0.514 122 R N 2.352 122.936 120.500 0.139 0.000 2.052 122 R HA -0.038 4.363 4.340 0.101 0.000 0.226 122 R C 1.544 177.902 176.300 0.096 0.000 1.145 122 R CA 2.060 58.237 56.100 0.128 0.000 0.952 122 R CB -0.006 30.391 30.300 0.161 0.000 0.847 122 R HN -0.350 8.002 8.270 0.185 0.030 0.431 123 C N -4.984 114.389 119.300 0.120 0.000 2.533 123 C HA 0.372 4.876 4.460 0.073 0.000 0.272 123 C C 1.154 176.188 174.990 0.073 0.000 1.371 123 C CA -0.421 58.655 59.018 0.097 0.000 1.758 123 C CB 0.476 28.288 27.740 0.120 0.000 1.972 123 C HN -0.118 8.211 8.230 0.165 0.000 0.522 124 G N 1.187 110.026 108.800 0.066 0.000 2.234 124 G HA2 -0.338 3.635 3.960 0.022 0.000 0.235 124 G HA3 -0.338 3.642 3.960 0.034 0.000 0.235 124 G C -0.875 174.045 174.900 0.034 0.000 0.997 124 G CA -0.081 45.041 45.100 0.037 0.000 0.623 124 G HN -0.157 8.177 8.290 0.074 0.000 0.514 125 D N 0.244 120.683 120.400 0.066 0.000 2.348 125 D HA 0.168 4.842 4.640 0.056 0.000 0.249 125 D C -1.012 175.297 176.300 0.016 0.000 1.110 125 D CA -0.064 53.980 54.000 0.073 0.000 0.967 125 D CB 1.796 42.678 40.800 0.136 0.000 1.139 125 D HN -0.719 7.629 8.370 0.098 0.081 0.466 126 S N -0.932 114.732 115.700 -0.058 0.000 2.499 126 S HA 0.006 4.322 4.470 -0.257 0.000 0.279 126 S C -0.770 173.603 174.600 -0.378 0.000 1.219 126 S CA -0.231 57.792 58.200 -0.295 0.000 1.062 126 S CB 0.808 63.715 63.200 -0.487 0.000 0.978 126 S HN 0.182 8.498 8.310 0.010 0.000 0.489 127 V N 7.421 127.083 119.914 -0.420 0.000 2.406 127 V HA 0.096 4.155 4.120 -0.101 0.000 0.272 127 V C -1.689 174.167 176.094 -0.397 0.000 1.043 127 V CA -1.536 60.549 62.300 -0.359 0.000 0.915 127 V CB 0.407 31.868 31.823 -0.604 0.000 0.988 127 V HN -0.262 7.683 8.190 -0.408 0.000 0.466 128 Y N 9.117 129.406 120.300 -0.017 0.000 2.269 128 Y HA -0.064 4.469 4.550 -0.028 0.000 0.279 128 Y C -0.411 175.483 175.900 -0.011 0.000 1.118 128 Y CA 2.444 60.537 58.100 -0.012 0.000 1.145 128 Y CB 0.727 39.193 38.460 0.011 0.000 1.081 128 Y HN 0.279 8.689 8.280 0.217 0.000 0.501 129 A N -3.061 119.886 122.820 0.211 0.000 3.214 129 A HA 0.112 4.480 4.320 0.080 0.000 0.203 129 A C -1.236 176.429 177.584 0.134 0.000 0.960 129 A CA 0.325 52.435 52.037 0.121 0.000 1.113 129 A CB -0.905 18.152 19.000 0.094 0.000 1.280 129 A HN -0.419 7.906 8.150 0.292 0.000 0.573 130 A N 1.440 124.367 122.820 0.178 0.000 2.353 130 A HA 0.031 4.444 4.320 0.155 0.000 0.218 130 A C 0.990 178.689 177.584 0.191 0.000 1.760 130 A CA 0.904 53.063 52.037 0.202 0.000 0.638 130 A CB 0.596 19.779 19.000 0.306 0.000 1.280 130 A HN -0.003 8.255 8.150 0.180 0.000 0.511 131 E N -2.033 118.344 120.200 0.296 0.000 2.499 131 E HA 0.186 4.644 4.350 0.180 0.000 0.207 131 E C -1.066 175.668 176.600 0.223 0.000 1.034 131 E CA -1.428 55.127 56.400 0.258 0.000 1.098 131 E CB 0.401 30.283 29.700 0.304 0.000 1.148 131 E HN 0.253 8.910 8.360 0.495 0.000 0.447 132 K N 1.869 122.348 120.400 0.132 0.000 2.368 132 K HA 0.061 4.554 4.320 -0.000 -0.174 0.282 132 K C -0.302 176.347 176.600 0.081 0.000 1.035 132 K CA 0.578 56.893 56.287 0.047 0.000 0.973 132 K CB 0.798 33.290 32.500 -0.014 0.000 0.957 132 K HN -0.387 7.862 8.250 0.127 0.077 0.474 133 V N 1.590 121.560 119.914 0.094 0.000 3.178 133 V HA 0.322 4.506 4.120 0.106 0.000 0.302 133 V C -2.059 174.096 176.094 0.102 0.000 1.262 133 V CA -2.306 60.081 62.300 0.146 0.000 1.030 133 V CB 3.158 35.150 31.823 0.283 0.000 1.074 133 V HN 0.134 8.360 8.190 0.059 0.000 0.438 134 I N 0.145 120.784 120.570 0.114 0.000 2.412 134 I HA 0.491 4.813 4.170 -0.012 -0.159 0.296 134 I C 0.444 176.705 176.117 0.240 0.000 0.987 134 I CA -1.797 59.553 61.300 0.083 0.000 1.180 134 I CB 1.488 39.505 38.000 0.028 0.000 1.340 134 I HN 0.183 8.469 8.210 0.128 0.000 0.455 135 G N 4.822 113.818 108.800 0.327 0.000 2.728 135 G HA2 0.093 4.357 3.960 0.506 0.000 0.223 135 G HA3 0.093 4.369 3.960 0.526 0.000 0.223 135 G C -0.775 174.292 174.900 0.278 0.000 1.379 135 G CA 0.337 45.705 45.100 0.448 0.000 0.870 135 G HN -0.101 8.354 8.290 0.274 0.000 0.591 136 A N 0.020 122.997 122.820 0.261 0.000 1.881 136 A HA 0.052 4.455 4.320 0.137 0.000 0.210 136 A C -0.249 177.389 177.584 0.090 0.000 1.239 136 A CA 1.546 53.679 52.037 0.161 0.000 0.629 136 A CB 0.274 19.373 19.000 0.165 0.000 0.906 136 A HN 0.285 8.658 8.150 0.372 0.000 0.460 137 G N -3.195 105.632 108.800 0.045 0.000 2.509 137 G HA2 0.002 3.946 3.960 -0.026 0.000 0.175 137 G HA3 0.002 3.942 3.960 -0.033 0.000 0.175 137 G C -0.889 173.916 174.900 -0.157 0.000 1.539 137 G CA 0.091 45.168 45.100 -0.039 0.000 0.665 137 G HN -0.034 8.301 8.290 0.076 0.000 1.105 138 K N 1.703 121.929 120.400 -0.290 0.000 2.144 138 K HA 0.304 4.358 4.320 -0.442 0.000 0.270 138 K C -2.562 173.486 176.600 -0.921 0.000 1.005 138 K CA -2.755 53.164 56.287 -0.614 0.000 0.932 138 K CB 0.263 32.262 32.500 -0.836 0.000 1.021 138 K HN -0.398 7.751 8.250 -0.168 0.000 0.462 139 P HA 0.074 4.386 4.420 -0.459 -0.166 0.271 139 P C -1.160 175.605 177.300 -0.892 0.000 1.216 139 P CA -0.257 62.451 63.100 -0.653 0.000 0.776 139 P CB 0.460 31.897 31.700 -0.439 0.000 0.881 140 W N 0.086 121.191 121.300 -0.325 0.000 3.256 140 W HA 0.168 4.625 4.660 -0.340 0.000 0.324 140 W C -1.668 174.739 176.519 -0.187 0.000 1.196 140 W CA -1.258 55.856 57.345 -0.386 0.000 1.206 140 W CB 4.055 32.963 29.460 -0.920 0.000 1.385 140 W HN 0.083 8.143 8.180 -0.200 0.000 0.522 141 H N 0.656 119.872 119.070 0.244 0.000 2.551 141 H HA 0.157 5.029 4.556 0.193 -0.200 0.358 141 H C 1.185 176.724 175.328 0.350 0.000 1.151 141 H CA -0.421 55.762 56.048 0.225 0.000 1.374 141 H CB 1.345 31.202 29.762 0.158 0.000 1.473 141 H HN 0.623 9.099 8.280 0.327 0.000 0.574 142 K N 0.390 121.060 120.400 0.450 0.000 2.525 142 K HA -0.203 4.493 4.320 0.627 0.000 0.192 142 K C -0.048 176.685 176.600 0.223 0.000 1.029 142 K CA 2.248 58.760 56.287 0.375 0.000 1.029 142 K CB -0.080 32.535 32.500 0.192 0.000 0.814 142 K HN 0.250 8.825 8.250 0.373 -0.100 0.503 143 N N -2.918 115.913 118.700 0.218 0.000 2.415 143 N HA 0.025 4.806 4.740 0.069 0.000 0.174 143 N C 0.458 176.059 175.510 0.152 0.000 1.048 143 N CA 1.635 54.757 53.050 0.121 0.000 0.895 143 N CB 0.287 38.809 38.487 0.059 0.000 1.036 143 N HN 0.205 8.678 8.380 0.275 0.071 0.449 144 C N 1.372 120.823 119.300 0.252 0.000 2.404 144 C HA 0.173 4.713 4.460 0.133 0.000 0.325 144 C C -0.714 174.319 174.990 0.072 0.000 1.363 144 C CA -1.135 58.008 59.018 0.208 0.000 1.775 144 C CB -1.812 26.127 27.740 0.332 0.000 2.254 144 C HN -0.681 7.630 8.230 0.350 0.129 0.568 145 F N 2.931 122.707 119.950 -0.291 0.000 2.566 145 F HA -0.067 3.590 4.527 -1.451 0.000 0.349 145 F C -0.979 174.393 175.800 -0.714 0.000 1.245 145 F CA -0.250 57.279 58.000 -0.784 0.000 1.169 145 F CB -0.852 37.796 39.000 -0.587 0.000 1.470 145 F HN -0.695 7.691 8.300 0.233 0.053 0.634 146 R N 5.176 125.223 120.500 -0.754 0.000 2.265 146 R HA 0.071 4.434 4.340 -0.199 -0.143 0.314 146 R C -1.252 174.834 176.300 -0.357 0.000 1.053 146 R CA -0.914 54.984 56.100 -0.336 0.000 0.931 146 R CB 1.246 31.499 30.300 -0.079 0.000 1.024 146 R HN -0.444 7.111 8.270 -1.191 0.000 0.457 147 C N 5.105 124.275 119.300 -0.215 0.000 2.644 147 C HA -0.053 4.257 4.460 -0.250 0.000 0.417 147 C C 0.763 175.620 174.990 -0.221 0.000 1.304 147 C CA -0.264 58.629 59.018 -0.208 0.000 2.035 147 C CB 1.497 29.163 27.740 -0.124 0.000 2.673 147 C HN -0.206 7.930 8.230 -0.157 0.000 0.602 148 A N 8.271 130.850 122.820 -0.402 0.000 2.067 148 A HA -0.116 4.072 4.320 -0.220 0.000 0.217 148 A C 0.456 177.840 177.584 -0.334 0.000 1.156 148 A CA 2.677 54.463 52.037 -0.418 0.000 0.683 148 A CB 0.031 18.613 19.000 -0.697 0.000 0.808 148 A HN 0.617 8.422 8.150 -0.575 0.000 0.455 149 K N -0.607 119.605 120.400 -0.313 0.000 2.057 149 K HA -0.037 4.286 4.320 0.005 0.000 0.209 149 K C 1.416 178.011 176.600 -0.008 0.000 1.028 149 K CA 1.150 57.413 56.287 -0.040 0.000 0.950 149 K CB 0.736 33.350 32.500 0.190 0.000 0.784 149 K HN -0.240 7.745 8.250 -0.399 0.026 0.448 150 C N -3.238 116.062 119.300 0.000 0.000 2.611 150 C HA 0.397 4.870 4.460 0.020 0.000 0.282 150 C C 0.740 175.723 174.990 -0.011 0.000 1.321 150 C CA -1.405 57.620 59.018 0.011 0.000 1.747 150 C CB 1.295 29.054 27.740 0.032 0.000 2.124 150 C HN -0.425 7.806 8.230 0.001 0.000 0.531 151 G N 0.768 109.545 108.800 -0.038 0.000 2.141 151 G HA2 -0.379 3.745 3.960 -0.061 0.000 0.242 151 G HA3 -0.379 3.567 3.960 -0.025 0.000 0.242 151 G C -1.188 173.692 174.900 -0.034 0.000 0.982 151 G CA -0.062 45.014 45.100 -0.040 0.000 0.662 151 G HN 0.128 8.382 8.290 -0.059 0.000 0.527 152 K N 1.465 121.845 120.400 -0.032 0.000 2.412 152 K HA -0.055 4.254 4.320 -0.018 0.000 0.281 152 K C -0.814 175.759 176.600 -0.045 0.000 1.027 152 K CA 0.020 56.291 56.287 -0.027 0.000 0.989 152 K CB 0.578 33.067 32.500 -0.018 0.000 0.935 152 K HN -0.825 7.365 8.250 -0.029 0.043 0.475 153 S N 5.035 120.716 115.700 -0.032 0.000 2.513 153 S HA 0.097 4.708 4.470 -0.061 -0.177 0.276 153 S C -0.889 173.693 174.600 -0.030 0.000 1.254 153 S CA -0.081 58.100 58.200 -0.032 0.000 1.053 153 S CB 0.340 63.540 63.200 -0.000 0.000 0.958 153 S HN 0.111 8.409 8.310 -0.019 0.000 0.491 154 L N 2.245 123.448 121.223 -0.033 0.000 2.211 154 L HA 0.496 4.794 4.340 -0.071 0.000 0.259 154 L C -0.198 176.604 176.870 -0.112 0.000 1.031 154 L CA -1.991 52.802 54.840 -0.077 0.000 0.877 154 L CB 3.150 45.141 42.059 -0.115 0.000 1.457 154 L HN -0.171 8.012 8.230 -0.013 0.039 0.466 155 E N 0.051 120.122 120.200 -0.214 0.000 4.019 155 E HA 0.191 4.576 4.350 -0.148 -0.124 0.547 155 E C 0.072 176.325 176.600 -0.578 0.000 0.480 155 E CA -0.170 56.078 56.400 -0.253 0.000 3.361 155 E CB 0.515 30.105 29.700 -0.184 0.000 2.299 155 E HN 0.334 8.572 8.360 -0.203 0.000 0.456 156 S N -1.339 114.038 115.700 -0.537 0.000 2.484 156 S HA -0.053 3.869 4.470 -0.912 0.000 0.256 156 S C 0.506 174.530 174.600 -0.961 0.000 1.223 156 S CA 0.242 58.014 58.200 -0.713 0.000 1.002 156 S CB 0.864 63.903 63.200 -0.268 0.000 1.043 156 S HN -0.203 7.909 8.310 -0.330 0.000 0.517 157 T N 2.213 116.466 114.554 -0.501 0.000 3.176 157 T HA 0.118 4.282 4.350 -0.311 0.000 0.301 157 T C -0.483 174.128 174.700 -0.148 0.000 1.115 157 T CA 0.917 62.875 62.100 -0.236 0.000 1.027 157 T CB -0.774 68.127 68.868 0.055 0.000 1.063 157 T HN 0.223 8.299 8.240 -0.273 0.000 0.669 158 T N 2.725 117.173 114.554 -0.177 0.000 3.016 158 T HA 0.203 4.511 4.350 -0.069 0.000 0.271 158 T C -0.034 174.627 174.700 -0.065 0.000 0.968 158 T CA -0.380 61.658 62.100 -0.105 0.000 0.891 158 T CB 0.790 69.588 68.868 -0.118 0.000 1.149 158 T HN -0.023 8.061 8.240 -0.260 0.000 0.524 159 L N -1.366 119.820 121.223 -0.062 0.000 2.751 159 L HA 0.742 5.076 4.340 -0.011 0.000 0.241 159 L C -0.820 176.061 176.870 0.018 0.000 1.146 159 L CA -2.183 52.646 54.840 -0.018 0.000 0.879 159 L CB 1.597 43.642 42.059 -0.024 0.000 1.687 159 L HN -0.734 7.440 8.230 -0.093 0.000 0.527 160 T N -2.747 111.828 114.554 0.036 0.000 2.889 160 T HA 0.081 4.453 4.350 0.036 0.000 0.291 160 T C -0.275 174.445 174.700 0.034 0.000 0.995 160 T CA -0.476 61.644 62.100 0.033 0.000 1.092 160 T CB 1.146 70.035 68.868 0.034 0.000 0.954 160 T HN -0.091 8.175 8.240 0.044 0.000 0.506 161 E N 4.282 124.503 120.200 0.036 0.000 2.199 161 E HA 0.327 4.733 4.350 0.093 0.000 0.269 161 E C -0.868 175.746 176.600 0.024 0.000 0.899 161 E CA -1.095 55.342 56.400 0.063 0.000 0.772 161 E CB 2.436 32.188 29.700 0.087 0.000 1.155 161 E HN 0.164 8.543 8.360 0.031 0.000 0.408 162 K N 2.327 122.755 120.400 0.046 0.000 2.380 162 K HA 0.332 4.649 4.320 -0.004 0.000 0.243 162 K C -0.871 175.766 176.600 0.062 0.000 1.071 162 K CA -2.331 53.971 56.287 0.024 0.000 0.942 162 K CB 1.279 33.781 32.500 0.003 0.000 1.324 162 K HN 0.469 8.784 8.250 0.108 0.000 0.517 163 E N 0.887 121.119 120.200 0.055 0.000 1.944 163 E HA -0.213 4.163 4.350 0.042 0.000 0.272 163 E C 0.603 177.235 176.600 0.053 0.000 1.195 163 E CA 0.680 57.108 56.400 0.047 0.000 0.926 163 E CB -0.776 28.945 29.700 0.035 0.000 1.051 163 E HN 0.203 8.591 8.360 0.046 0.000 0.404 164 G N 6.048 114.879 108.800 0.052 0.000 2.143 164 G HA2 -0.345 3.633 3.960 0.030 0.000 0.248 164 G HA3 -0.345 3.624 3.960 0.016 0.000 0.248 164 G C -1.687 173.250 174.900 0.061 0.000 0.991 164 G CA 0.310 45.432 45.100 0.037 0.000 0.689 164 G HN 0.043 8.366 8.290 0.055 0.000 0.522 165 E N -1.244 119.021 120.200 0.108 0.000 2.352 165 E HA 0.313 4.740 4.350 0.129 0.000 0.280 165 E C -2.748 173.941 176.600 0.149 0.000 0.930 165 E CA -1.375 55.098 56.400 0.121 0.000 0.765 165 E CB 2.946 32.713 29.700 0.111 0.000 1.219 165 E HN -0.891 7.399 8.360 0.112 0.137 0.434 166 I N -1.965 118.653 120.570 0.080 0.000 2.750 166 I HA 0.631 4.883 4.170 0.136 0.000 0.308 166 I C -2.315 173.716 176.117 -0.144 0.000 1.016 166 I CA -1.919 59.410 61.300 0.048 0.000 1.098 166 I CB 2.975 40.979 38.000 0.007 0.000 1.279 166 I HN 0.314 8.559 8.210 0.058 0.000 0.454 167 Y N 0.336 120.558 120.300 -0.131 0.000 2.519 167 Y HA 0.335 4.826 4.550 -0.099 0.000 0.336 167 Y C -0.193 175.652 175.900 -0.091 0.000 1.089 167 Y CA -0.564 57.440 58.100 -0.159 0.000 1.025 167 Y CB 4.229 42.434 38.460 -0.425 0.000 1.318 167 Y HN -0.414 7.931 8.280 0.108 0.000 0.452 168 C N 1.694 121.065 119.300 0.117 0.000 2.700 168 C HA 0.001 4.482 4.460 0.036 0.000 0.397 168 C C 1.188 176.253 174.990 0.125 0.000 1.301 168 C CA 0.411 59.478 59.018 0.081 0.000 2.219 168 C CB 1.118 28.893 27.740 0.059 0.000 2.699 168 C HN 0.335 8.642 8.230 0.127 0.000 0.669 169 K N 3.759 124.207 120.400 0.080 0.000 2.155 169 K HA -0.244 4.151 4.320 0.125 0.000 0.203 169 K C 2.004 178.662 176.600 0.096 0.000 1.052 169 K CA 2.983 59.325 56.287 0.090 0.000 0.948 169 K CB -0.225 32.302 32.500 0.046 0.000 0.728 169 K HN 0.434 8.709 8.250 0.042 0.000 0.448 170 G N -0.760 108.083 108.800 0.072 0.000 2.426 170 G HA2 -0.050 3.937 3.960 0.046 0.000 0.214 170 G HA3 -0.050 3.934 3.960 0.040 0.000 0.214 170 G C 0.702 175.647 174.900 0.075 0.000 1.156 170 G CA 0.704 45.838 45.100 0.056 0.000 0.802 170 G HN 0.214 8.539 8.290 0.057 0.000 0.534 171 C N -0.709 118.656 119.300 0.109 0.000 2.485 171 C HA 0.102 4.613 4.460 0.084 0.000 0.277 171 C C 1.221 176.321 174.990 0.183 0.000 1.376 171 C CA 0.200 59.293 59.018 0.126 0.000 1.759 171 C CB -1.308 26.508 27.740 0.126 0.000 1.970 171 C HN -0.384 7.914 8.230 0.113 0.000 0.509 172 Y N 1.910 122.245 120.300 0.059 0.000 2.448 172 Y HA -0.154 4.418 4.550 0.037 0.000 0.289 172 Y C 0.883 176.778 175.900 -0.008 0.000 1.114 172 Y CA 1.638 59.755 58.100 0.028 0.000 1.235 172 Y CB 0.060 38.526 38.460 0.009 0.000 1.045 172 Y HN -0.355 8.104 8.280 0.298 0.000 0.554 173 A N -1.044 121.806 122.820 0.050 0.000 1.968 173 A HA -0.227 4.045 4.320 -0.079 0.000 0.217 173 A C 0.881 178.430 177.584 -0.057 0.000 1.169 173 A CA 1.764 53.784 52.037 -0.028 0.000 0.638 173 A CB -0.121 18.889 19.000 0.015 0.000 0.812 173 A HN -0.255 7.970 8.150 0.125 0.000 0.446 174 K N -0.288 120.098 120.400 -0.024 0.000 2.007 174 K HA -0.156 4.147 4.320 -0.028 0.000 0.206 174 K C 0.904 177.471 176.600 -0.055 0.000 1.047 174 K CA 0.741 57.013 56.287 -0.025 0.000 0.937 174 K CB 0.368 32.871 32.500 0.006 0.000 0.718 174 K HN -0.408 7.744 8.250 0.015 0.107 0.438 175 N N 0.000 118.661 118.700 -0.064 0.000 0.000 175 N HA 0.000 4.703 4.740 -0.062 0.000 0.000 175 N CA 0.000 52.993 53.050 -0.096 0.000 0.000 175 N CB 0.000 38.480 38.487 -0.012 0.000 0.000 175 N HN 0.000 8.365 8.380 -0.025 0.000 0.000