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 1qli_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 4.320 4.320 0.001 0.000 0.244 117 A C 0.000 177.570 177.584 -0.023 0.000 1.274 117 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 117 A CB 0.000 18.957 19.000 -0.071 0.000 0.831 118 E N 0.620 120.818 120.200 -0.004 0.000 2.439 118 E HA 0.260 4.583 4.350 -0.044 0.000 0.279 118 E C -2.274 174.308 176.600 -0.030 0.000 1.077 118 E CA -0.503 55.872 56.400 -0.042 0.000 0.849 118 E CB 2.383 32.030 29.700 -0.089 0.000 1.408 118 E HN -0.228 8.163 8.360 0.051 0.000 0.457 119 K N -0.989 119.379 120.400 -0.054 0.000 2.376 119 K HA 0.247 4.559 4.320 -0.013 0.000 0.257 119 K C -1.270 175.285 176.600 -0.075 0.000 0.939 119 K CA -1.659 54.606 56.287 -0.036 0.000 0.809 119 K CB 1.568 34.061 32.500 -0.012 0.000 1.121 119 K HN 0.003 8.212 8.250 -0.069 0.000 0.425 120 C N 7.424 126.679 119.300 -0.076 0.000 2.667 120 C HA -0.054 4.303 4.460 -0.173 0.000 0.385 120 C C 0.377 175.361 174.990 -0.010 0.000 1.299 120 C CA 0.135 59.096 59.018 -0.094 0.000 1.554 120 C CB -1.856 25.817 27.740 -0.113 0.000 2.275 120 C HN 0.404 8.605 8.230 -0.048 0.000 0.588 121 S N 8.389 124.065 115.700 -0.040 0.000 2.840 121 S HA -0.074 4.399 4.470 0.006 0.000 0.235 121 S C -0.122 174.495 174.600 0.029 0.000 0.968 121 S CA 0.786 58.982 58.200 -0.007 0.000 1.026 121 S CB -0.736 62.447 63.200 -0.029 0.000 0.788 121 S HN 0.343 8.596 8.310 -0.095 0.000 0.487 122 R N 0.318 120.856 120.500 0.064 0.000 2.064 122 R HA 0.105 4.496 4.340 0.086 0.000 0.210 122 R C 0.990 177.347 176.300 0.095 0.000 1.221 122 R CA 1.485 57.645 56.100 0.100 0.000 1.055 122 R CB 0.829 31.226 30.300 0.162 0.000 0.946 122 R HN -0.530 7.635 8.270 0.063 0.143 0.459 123 C N -4.772 114.602 119.300 0.123 0.000 2.522 123 C HA 0.065 4.570 4.460 0.075 0.000 0.280 123 C C 1.220 176.252 174.990 0.069 0.000 1.303 123 C CA -0.208 58.867 59.018 0.095 0.000 1.709 123 C CB 1.042 28.845 27.740 0.105 0.000 2.071 123 C HN -0.414 7.916 8.230 0.168 0.000 0.492 124 G N 1.547 110.396 108.800 0.082 0.000 2.189 124 G HA2 -0.236 3.799 3.960 0.046 0.000 0.113 124 G HA3 -0.236 3.750 3.960 0.044 0.000 0.113 124 G C -1.949 172.989 174.900 0.063 0.000 1.038 124 G CA -0.431 44.703 45.100 0.056 0.000 0.704 124 G HN -0.197 8.161 8.290 0.114 0.000 0.490 125 D N 0.422 120.884 120.400 0.104 0.000 2.498 125 D HA 0.280 4.965 4.640 0.076 0.000 0.247 125 D C -0.884 175.494 176.300 0.130 0.000 1.070 125 D CA -0.662 53.406 54.000 0.114 0.000 0.842 125 D CB 3.062 43.935 40.800 0.121 0.000 1.361 125 D HN -0.598 7.856 8.370 0.140 0.000 0.484 126 S N 1.985 117.743 115.700 0.097 0.000 2.565 126 S HA -0.062 4.444 4.470 0.061 0.000 0.276 126 S C -1.093 173.586 174.600 0.132 0.000 1.326 126 S CA 0.855 59.110 58.200 0.093 0.000 1.045 126 S CB 0.827 64.077 63.200 0.084 0.000 0.918 126 S HN 0.286 8.646 8.310 0.083 0.000 0.505 127 V N 3.264 123.244 119.914 0.111 0.000 3.216 127 V HA 0.365 4.545 4.120 0.100 0.000 0.302 127 V C -2.766 173.417 176.094 0.149 0.000 1.286 127 V CA -2.116 60.235 62.300 0.085 0.000 1.048 127 V CB 3.433 35.253 31.823 -0.006 0.000 1.081 127 V HN 0.442 8.674 8.190 0.071 0.000 0.442 128 Y N 0.466 120.754 120.300 -0.020 0.000 2.537 128 Y HA 0.159 4.675 4.550 -0.056 0.000 0.302 128 Y C -2.595 173.298 175.900 -0.013 0.000 0.959 128 Y CA 0.197 58.278 58.100 -0.031 0.000 0.971 128 Y CB 0.997 39.443 38.460 -0.024 0.000 1.416 128 Y HN 0.005 8.044 8.280 -0.402 0.000 0.585 129 A N -1.166 121.222 122.820 -0.720 0.000 2.771 129 A HA 0.277 4.484 4.320 -0.189 0.000 0.301 129 A C -2.125 175.231 177.584 -0.380 0.000 1.194 129 A CA 0.651 52.436 52.037 -0.420 0.000 0.837 129 A CB 0.550 19.378 19.000 -0.286 0.000 1.438 129 A HN -0.807 6.658 8.150 -1.141 0.000 0.436 130 A N 3.509 126.219 122.820 -0.183 0.000 2.430 130 A HA 0.181 4.441 4.320 -0.100 0.000 0.155 130 A C -0.448 177.137 177.584 0.001 0.000 1.381 130 A CA 0.270 52.251 52.037 -0.094 0.000 2.576 130 A CB 0.858 19.807 19.000 -0.085 0.000 2.939 130 A HN -0.145 7.929 8.150 -0.127 0.000 1.219 131 E N -1.569 118.674 120.200 0.072 0.000 2.465 131 E HA 0.153 4.551 4.350 0.081 0.000 0.191 131 E C -0.670 176.061 176.600 0.220 0.000 1.053 131 E CA -0.582 55.893 56.400 0.125 0.000 0.869 131 E CB 0.300 30.059 29.700 0.097 0.000 0.977 131 E HN 0.375 8.787 8.360 0.087 0.000 0.483 132 K N -0.774 119.721 120.400 0.158 0.000 2.276 132 K HA -0.099 4.447 4.320 0.095 -0.169 0.259 132 K C -0.377 176.270 176.600 0.079 0.000 1.001 132 K CA -0.257 56.068 56.287 0.063 0.000 0.927 132 K CB 0.726 33.172 32.500 -0.090 0.000 0.969 132 K HN -0.663 7.547 8.250 0.092 0.095 0.490 133 V N -4.290 115.676 119.914 0.086 0.000 3.007 133 V HA 0.446 4.631 4.120 0.108 0.000 0.311 133 V C -1.706 174.471 176.094 0.138 0.000 1.120 133 V CA -2.496 59.882 62.300 0.130 0.000 0.980 133 V CB 3.584 35.530 31.823 0.205 0.000 1.033 133 V HN -0.189 7.923 8.190 0.053 0.110 0.429 134 I N 1.879 122.527 120.570 0.131 0.000 2.301 134 I HA 0.112 4.346 4.170 0.105 0.000 0.292 134 I C 0.881 177.119 176.117 0.202 0.000 1.046 134 I CA -0.289 61.090 61.300 0.131 0.000 1.282 134 I CB 0.653 38.701 38.000 0.081 0.000 1.409 134 I HN 0.508 8.790 8.210 0.120 0.000 0.484 135 G N 7.986 116.985 108.800 0.331 0.000 3.741 135 G HA2 0.084 4.302 3.960 0.220 0.000 0.263 135 G HA3 0.084 4.405 3.960 0.601 0.000 0.263 135 G C -1.275 173.786 174.900 0.268 0.000 1.175 135 G CA -1.006 44.306 45.100 0.353 0.000 1.642 135 G HN 0.876 9.373 8.290 0.345 0.000 0.644 136 A N -2.145 120.779 122.820 0.173 0.000 2.816 136 A HA -0.351 4.029 4.320 0.099 0.000 0.270 136 A C -0.671 176.981 177.584 0.114 0.000 1.413 136 A CA 1.157 53.270 52.037 0.128 0.000 0.866 136 A CB -1.067 18.010 19.000 0.129 0.000 1.032 136 A HN -0.218 7.926 8.150 0.157 0.100 0.642 137 G N -7.486 101.380 108.800 0.110 0.000 4.205 137 G HA2 -0.099 3.881 3.960 0.034 0.000 0.200 137 G HA3 -0.099 3.905 3.960 0.073 0.000 0.200 137 G C -1.383 173.513 174.900 -0.006 0.000 1.190 137 G CA -0.092 45.043 45.100 0.058 0.000 0.861 137 G HN 0.038 8.362 8.290 0.130 0.044 0.326 138 K N 3.096 123.512 120.400 0.025 0.000 2.130 138 K HA 0.604 4.733 4.320 -0.318 0.000 0.268 138 K C -2.696 173.526 176.600 -0.631 0.000 0.983 138 K CA -3.449 52.646 56.287 -0.320 0.000 0.893 138 K CB 0.732 32.983 32.500 -0.414 0.000 1.066 138 K HN -0.585 7.791 8.250 0.211 0.000 0.450 139 P HA 0.416 4.776 4.420 -0.337 -0.142 0.286 139 P C -1.363 175.373 177.300 -0.940 0.000 1.269 139 P CA -0.847 61.886 63.100 -0.613 0.000 0.787 139 P CB 0.453 31.916 31.700 -0.394 0.000 0.920 140 W N 1.512 122.653 121.300 -0.265 0.000 3.624 140 W HA 0.291 4.769 4.660 -0.304 0.000 0.359 140 W C -1.229 175.086 176.519 -0.341 0.000 1.122 140 W CA -1.037 56.109 57.345 -0.331 0.000 1.009 140 W CB 2.241 31.414 29.460 -0.478 0.000 1.586 140 W HN 0.278 8.402 8.180 -0.094 0.000 0.610 141 H N -1.791 117.373 119.070 0.157 0.000 2.907 141 H HA 0.318 4.939 4.556 0.108 0.000 0.361 141 H C 0.367 175.823 175.328 0.214 0.000 1.194 141 H CA -1.496 54.630 56.048 0.129 0.000 1.152 141 H CB 4.413 34.241 29.762 0.110 0.000 1.867 141 H HN 0.035 8.459 8.280 0.240 0.000 0.561 142 K N 1.105 121.739 120.400 0.390 0.000 3.006 142 K HA -0.072 4.608 4.320 0.599 0.000 0.262 142 K C -1.789 174.977 176.600 0.277 0.000 1.289 142 K CA 0.778 57.285 56.287 0.368 0.000 1.245 142 K CB -1.943 30.686 32.500 0.215 0.000 1.614 142 K HN 0.399 8.858 8.250 0.349 0.000 0.322 143 N N -3.395 115.535 118.700 0.384 0.000 2.450 143 N HA -0.064 4.939 4.740 0.198 -0.145 0.332 143 N C -0.740 174.927 175.510 0.262 0.000 0.928 143 N CA 1.560 54.756 53.050 0.243 0.000 1.332 143 N CB 0.744 39.302 38.487 0.118 0.000 2.342 143 N HN -0.108 8.502 8.380 0.540 0.094 1.119 144 C N 1.078 120.556 119.300 0.297 0.000 2.379 144 C HA 0.151 4.725 4.460 0.190 0.000 0.346 144 C C -0.535 174.542 174.990 0.145 0.000 1.305 144 C CA 0.111 59.269 59.018 0.234 0.000 1.657 144 C CB -2.621 25.297 27.740 0.296 0.000 1.739 144 C HN 0.288 8.622 8.230 0.353 0.108 0.594 145 F N 2.460 122.405 119.950 -0.009 0.000 2.541 145 F HA -0.157 4.147 4.527 -0.371 0.000 0.378 145 F C -1.135 174.552 175.800 -0.188 0.000 1.068 145 F CA 1.275 59.160 58.000 -0.193 0.000 1.199 145 F CB 0.561 39.459 39.000 -0.170 0.000 1.091 145 F HN -0.774 7.659 8.300 0.460 0.143 0.555 146 R N 4.622 124.978 120.500 -0.240 0.000 2.409 146 R HA 0.364 4.669 4.340 -0.059 0.000 0.313 146 R C -1.328 174.820 176.300 -0.253 0.000 0.953 146 R CA -1.929 54.079 56.100 -0.153 0.000 0.849 146 R CB 1.961 32.232 30.300 -0.049 0.000 1.171 146 R HN -0.029 7.858 8.270 -0.639 0.000 0.458 147 C N 5.956 125.156 119.300 -0.167 0.000 2.611 147 C HA -0.112 4.300 4.460 -0.284 -0.122 0.416 147 C C 1.452 176.255 174.990 -0.313 0.000 1.366 147 C CA 0.651 59.526 59.018 -0.239 0.000 1.761 147 C CB 1.103 28.751 27.740 -0.154 0.000 2.619 147 C HN -0.242 7.930 8.230 -0.098 0.000 0.606 148 A N 8.142 130.613 122.820 -0.581 0.000 2.119 148 A HA -0.080 4.135 4.320 -0.294 -0.071 0.216 148 A C -0.041 177.344 177.584 -0.331 0.000 1.152 148 A CA 2.342 54.064 52.037 -0.524 0.000 0.708 148 A CB 0.118 18.596 19.000 -0.870 0.000 0.805 148 A HN 0.445 8.092 8.150 -0.839 0.000 0.460 149 K N -2.751 117.468 120.400 -0.302 0.000 2.266 149 K HA 0.053 4.339 4.320 -0.056 0.000 0.209 149 K C 1.017 177.573 176.600 -0.073 0.000 1.065 149 K CA 0.911 57.141 56.287 -0.094 0.000 0.946 149 K CB 0.416 32.931 32.500 0.026 0.000 1.069 149 K HN -0.478 7.493 8.250 -0.401 0.038 0.472 150 C N -2.481 116.768 119.300 -0.084 0.000 2.618 150 C HA 0.351 4.784 4.460 -0.045 0.000 0.264 150 C C 1.409 176.365 174.990 -0.056 0.000 1.334 150 C CA -1.825 57.157 59.018 -0.059 0.000 1.731 150 C CB -0.207 27.499 27.740 -0.057 0.000 1.852 150 C HN -0.332 7.833 8.230 -0.107 0.000 0.566 151 G N 1.040 109.794 108.800 -0.078 0.000 2.200 151 G HA2 -0.472 3.662 3.960 -0.077 0.000 0.268 151 G HA3 -0.472 3.463 3.960 -0.042 0.000 0.268 151 G C -0.229 174.647 174.900 -0.040 0.000 0.986 151 G CA 0.954 46.019 45.100 -0.059 0.000 0.677 151 G HN 0.010 8.175 8.290 -0.112 0.058 0.532 152 K N 0.039 120.414 120.400 -0.042 0.000 2.336 152 K HA -0.135 4.175 4.320 -0.017 0.000 0.262 152 K C -0.372 176.218 176.600 -0.016 0.000 0.992 152 K CA 0.370 56.642 56.287 -0.025 0.000 0.927 152 K CB 0.947 33.432 32.500 -0.026 0.000 0.956 152 K HN -0.918 7.192 8.250 -0.052 0.108 0.495 153 S N 0.043 115.742 115.700 -0.002 0.000 2.499 153 S HA 0.057 4.539 4.470 0.019 0.000 0.275 153 S C -0.147 174.461 174.600 0.014 0.000 1.257 153 S CA -0.188 58.020 58.200 0.013 0.000 1.050 153 S CB -0.021 63.189 63.200 0.017 0.000 0.937 153 S HN 0.101 8.409 8.310 -0.003 0.000 0.490 154 L N 6.372 127.615 121.223 0.033 0.000 2.427 154 L HA 0.285 4.627 4.340 0.003 0.000 0.264 154 L C -1.422 175.478 176.870 0.049 0.000 0.989 154 L CA -0.722 54.132 54.840 0.024 0.000 0.865 154 L CB 0.565 42.632 42.059 0.012 0.000 1.209 154 L HN -0.127 8.134 8.230 0.051 0.000 0.430 155 E N 2.281 122.495 120.200 0.023 0.000 2.561 155 E HA 0.178 4.775 4.350 0.072 -0.204 0.254 155 E C 0.350 176.947 176.600 -0.005 0.000 1.213 155 E CA -1.709 54.711 56.400 0.032 0.000 0.995 155 E CB 0.996 30.710 29.700 0.023 0.000 1.233 155 E HN 0.219 8.584 8.360 0.009 0.000 0.556 156 S N -4.042 111.661 115.700 0.005 0.000 3.461 156 S HA -0.215 4.251 4.470 -0.007 0.000 0.820 156 S C -0.858 173.717 174.600 -0.042 0.000 1.142 156 S CA 0.143 58.331 58.200 -0.021 0.000 1.078 156 S CB 0.368 63.544 63.200 -0.041 0.000 0.674 156 S HN 0.120 8.445 8.310 0.024 0.000 0.333 157 T N 2.675 117.208 114.554 -0.036 0.000 3.598 157 T HA 0.122 4.453 4.350 -0.032 0.000 0.343 157 T C -1.026 173.611 174.700 -0.104 0.000 1.697 157 T CA -0.180 61.895 62.100 -0.041 0.000 1.247 157 T CB -0.710 68.165 68.868 0.012 0.000 1.210 157 T HN 0.404 8.630 8.240 -0.025 0.000 0.820 158 T N 5.837 120.259 114.554 -0.219 0.000 4.266 158 T HA 0.145 4.379 4.350 -0.193 0.000 0.368 158 T C -2.053 172.448 174.700 -0.331 0.000 0.992 158 T CA 0.644 62.614 62.100 -0.217 0.000 1.044 158 T CB 1.069 69.864 68.868 -0.121 0.000 1.150 158 T HN -0.423 7.588 8.240 -0.295 0.052 0.470 159 L N 5.394 126.383 121.223 -0.389 0.000 2.643 159 L HA 0.671 4.869 4.340 -0.236 0.000 0.256 159 L C -2.077 174.667 176.870 -0.210 0.000 0.828 159 L CA 0.409 55.016 54.840 -0.389 0.000 1.186 159 L CB 2.203 43.769 42.059 -0.821 0.000 1.621 159 L HN -0.104 7.936 8.230 -0.317 0.000 0.368 160 T N -1.492 112.996 114.554 -0.109 0.000 2.889 160 T HA 0.170 4.534 4.350 0.023 0.000 0.315 160 T C -2.553 172.265 174.700 0.196 0.000 1.291 160 T CA -0.492 61.636 62.100 0.046 0.000 1.028 160 T CB 1.384 70.278 68.868 0.043 0.000 1.235 160 T HN 0.104 8.259 8.240 -0.142 0.000 0.491 161 E N 3.047 123.355 120.200 0.180 0.000 2.234 161 E HA 0.572 5.070 4.350 0.246 0.000 0.266 161 E C -1.940 174.757 176.600 0.161 0.000 0.877 161 E CA -1.154 55.370 56.400 0.207 0.000 0.758 161 E CB 2.874 32.694 29.700 0.200 0.000 1.170 161 E HN 0.175 8.607 8.360 0.120 0.000 0.415 162 K N 1.646 122.173 120.400 0.211 0.000 2.711 162 K HA 0.114 4.494 4.320 0.100 0.000 0.294 162 K C -1.287 175.418 176.600 0.174 0.000 1.037 162 K CA -0.705 55.658 56.287 0.127 0.000 0.858 162 K CB 2.302 34.813 32.500 0.019 0.000 1.521 162 K HN 0.099 8.436 8.250 0.301 0.094 0.386 163 E N -1.714 118.536 120.200 0.083 0.000 2.637 163 E HA -0.290 4.093 4.350 0.056 0.000 0.265 163 E C -0.331 176.368 176.600 0.165 0.000 1.073 163 E CA 1.167 57.627 56.400 0.101 0.000 0.778 163 E CB -2.534 27.210 29.700 0.073 0.000 1.362 163 E HN 0.999 9.385 8.360 0.044 0.000 0.413 164 G N -5.198 103.689 108.800 0.146 0.000 2.184 164 G HA2 -0.421 3.802 3.960 0.121 0.000 0.264 164 G HA3 -0.421 3.613 3.960 0.124 0.000 0.264 164 G C -1.168 173.850 174.900 0.196 0.000 0.975 164 G CA 0.201 45.388 45.100 0.144 0.000 0.642 164 G HN 0.156 8.498 8.290 0.126 0.024 0.536 165 E N -1.589 118.760 120.200 0.248 0.000 2.780 165 E HA 0.394 5.031 4.350 0.335 -0.086 0.152 165 E C -2.252 174.464 176.600 0.193 0.000 0.820 165 E CA -2.004 54.552 56.400 0.260 0.000 0.902 165 E CB 3.586 33.404 29.700 0.197 0.000 2.035 165 E HN -0.321 7.985 8.360 0.272 0.217 0.384 166 I N -6.422 114.144 120.570 -0.006 0.000 2.644 166 I HA 0.320 4.610 4.170 0.200 0.000 0.291 166 I C -3.000 173.059 176.117 -0.096 0.000 1.180 166 I CA -0.754 60.525 61.300 -0.035 0.000 1.040 166 I CB 1.964 39.688 38.000 -0.460 0.000 1.255 166 I HN 0.022 8.153 8.210 -0.132 0.000 0.422 167 Y N 4.677 125.010 120.300 0.055 0.000 2.567 167 Y HA 0.326 4.880 4.550 0.007 0.000 0.333 167 Y C -1.005 174.946 175.900 0.085 0.000 1.106 167 Y CA -1.013 57.129 58.100 0.069 0.000 1.157 167 Y CB 3.727 42.282 38.460 0.159 0.000 1.277 167 Y HN -0.411 8.138 8.280 0.450 0.000 0.490 168 C N -1.512 117.876 119.300 0.146 0.000 2.358 168 C HA 0.453 4.948 4.460 0.058 0.000 0.342 168 C C 1.177 176.255 174.990 0.147 0.000 1.234 168 C CA -2.585 56.480 59.018 0.079 0.000 1.969 168 C CB 2.557 30.295 27.740 -0.003 0.000 2.346 168 C HN 0.175 8.460 8.230 0.091 0.000 0.525 169 K N 3.947 124.420 120.400 0.121 0.000 2.362 169 K HA -0.256 4.304 4.320 0.399 0.000 0.200 169 K C 1.026 177.693 176.600 0.113 0.000 1.046 169 K CA 2.618 59.013 56.287 0.180 0.000 0.952 169 K CB -0.699 31.842 32.500 0.069 0.000 0.753 169 K HN 0.596 8.868 8.250 0.037 0.000 0.466 170 G N -0.748 108.073 108.800 0.036 0.000 2.448 170 G HA2 -0.226 3.741 3.960 0.011 0.000 0.219 170 G HA3 -0.226 3.727 3.960 -0.011 0.000 0.219 170 G C 0.676 175.561 174.900 -0.025 0.000 1.127 170 G CA 1.204 46.306 45.100 0.003 0.000 0.766 170 G HN -0.129 8.137 8.290 0.023 0.038 0.552 171 C N 1.799 121.050 119.300 -0.081 0.000 2.489 171 C HA -0.193 4.186 4.460 -0.134 0.000 0.279 171 C C 1.543 176.405 174.990 -0.214 0.000 1.266 171 C CA 3.466 62.360 59.018 -0.206 0.000 1.707 171 C CB -1.097 26.415 27.740 -0.380 0.000 2.059 171 C HN -0.539 7.505 8.230 -0.056 0.153 0.481 172 Y N -2.125 118.188 120.300 0.022 0.000 2.632 172 Y HA -0.276 4.278 4.550 0.007 0.000 0.301 172 Y C 1.296 177.195 175.900 -0.001 0.000 1.172 172 Y CA 1.969 60.072 58.100 0.007 0.000 1.328 172 Y CB -1.247 37.213 38.460 -0.000 0.000 1.016 172 Y HN -0.542 7.642 8.280 -0.161 0.000 0.529 173 A N -2.658 120.219 122.820 0.097 0.000 2.030 173 A HA -0.019 4.343 4.320 0.069 0.000 0.215 173 A C 0.457 178.058 177.584 0.029 0.000 1.164 173 A CA 1.193 53.264 52.037 0.057 0.000 0.697 173 A CB 0.213 19.235 19.000 0.036 0.000 0.827 173 A HN 0.022 8.069 8.150 0.055 0.136 0.457 174 K N -1.616 118.789 120.400 0.008 0.000 1.980 174 K HA -0.217 4.103 4.320 0.000 0.000 0.208 174 K C 0.292 176.897 176.600 0.007 0.000 1.043 174 K CA 1.212 57.497 56.287 -0.002 0.000 0.938 174 K CB 0.361 32.848 32.500 -0.022 0.000 0.724 174 K HN -0.395 7.729 8.250 -0.005 0.123 0.438 175 N N 0.000 118.706 118.700 0.009 0.000 0.000 175 N HA 0.000 4.757 4.740 0.028 0.000 0.000 175 N CA 0.000 53.063 53.050 0.021 0.000 0.000 175 N CB 0.000 38.507 38.487 0.033 0.000 0.000 175 N HN 0.000 8.377 8.380 -0.005 0.000 0.000