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 1cxx_1_A DATA FIRST_RESID 117 DATA SEQUENCE AEKCSACGDS 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 4.255 4.320 -0.109 0.000 0.244 117 A C 0.000 177.500 177.584 -0.140 0.000 1.274 117 A CA 0.000 51.975 52.037 -0.103 0.000 0.836 117 A CB 0.000 18.952 19.000 -0.080 0.000 0.831 118 E N 2.818 122.946 120.200 -0.120 0.000 1.856 118 E HA 0.006 4.255 4.350 -0.169 0.000 0.263 118 E C -2.110 174.402 176.600 -0.148 0.000 1.137 118 E CA -0.355 55.962 56.400 -0.137 0.000 1.007 118 E CB -0.897 28.744 29.700 -0.099 0.000 1.117 118 E HN 0.204 8.508 8.360 -0.094 0.000 0.438 119 K N -1.310 118.955 120.400 -0.224 0.000 2.543 119 K HA 0.249 4.545 4.320 -0.170 -0.078 0.255 119 K C -2.386 173.996 176.600 -0.364 0.000 0.934 119 K CA -2.253 53.902 56.287 -0.220 0.000 0.810 119 K CB 1.806 34.217 32.500 -0.148 0.000 1.315 119 K HN -0.482 7.571 8.250 -0.277 0.031 0.433 120 C N 6.364 125.485 119.300 -0.299 0.000 2.303 120 C HA 0.641 4.981 4.460 -0.554 -0.212 0.341 120 C C 0.797 175.725 174.990 -0.102 0.000 1.244 120 C CA -1.424 57.416 59.018 -0.296 0.000 1.765 120 C CB -0.295 27.311 27.740 -0.223 0.000 2.379 120 C HN 0.217 8.333 8.230 -0.189 0.000 0.530 121 S N 9.106 124.711 115.700 -0.159 0.000 2.603 121 S HA -0.037 4.439 4.470 0.010 0.000 0.220 121 S C -0.275 174.491 174.600 0.276 0.000 0.967 121 S CA 1.408 59.648 58.200 0.066 0.000 0.920 121 S CB -1.107 62.096 63.200 0.005 0.000 0.773 121 S HN 0.724 8.668 8.310 -0.610 0.000 0.529 122 A N 1.912 124.943 122.820 0.352 0.000 1.862 122 A HA -0.051 4.361 4.320 0.153 0.000 0.211 122 A C 0.804 178.464 177.584 0.127 0.000 1.220 122 A CA 1.802 53.965 52.037 0.211 0.000 0.616 122 A CB 0.135 19.238 19.000 0.171 0.000 0.878 122 A HN -0.194 8.093 8.150 0.363 0.081 0.453 123 C N -5.437 113.954 119.300 0.151 0.000 2.673 123 C HA 0.319 4.823 4.460 0.074 0.000 0.264 123 C C 1.403 176.445 174.990 0.086 0.000 1.304 123 C CA -0.636 58.447 59.018 0.107 0.000 1.727 123 C CB 0.401 28.214 27.740 0.120 0.000 1.932 123 C HN -0.233 8.123 8.230 0.211 0.000 0.563 124 G N 1.477 110.333 108.800 0.092 0.000 2.199 124 G HA2 -0.375 3.645 3.960 0.043 0.000 0.254 124 G HA3 -0.375 3.612 3.960 0.046 0.000 0.254 124 G C -0.815 174.119 174.900 0.057 0.000 0.982 124 G CA 0.004 45.138 45.100 0.057 0.000 0.632 124 G HN -0.073 8.245 8.290 0.116 0.041 0.529 125 D N 0.596 121.059 120.400 0.106 0.000 2.312 125 D HA 0.152 4.836 4.640 0.074 0.000 0.248 125 D C -1.168 175.216 176.300 0.140 0.000 1.086 125 D CA -0.286 53.788 54.000 0.123 0.000 0.948 125 D CB 1.580 42.464 40.800 0.139 0.000 1.162 125 D HN -0.567 7.816 8.370 0.144 0.073 0.446 126 S N -0.124 115.638 115.700 0.102 0.000 2.617 126 S HA -0.007 4.451 4.470 -0.021 0.000 0.269 126 S C -0.365 174.308 174.600 0.120 0.000 1.292 126 S CA -0.766 57.464 58.200 0.049 0.000 1.010 126 S CB 0.633 63.851 63.200 0.029 0.000 0.944 126 S HN 0.090 8.453 8.310 0.090 0.000 0.536 127 V N 0.430 120.332 119.914 -0.021 0.000 3.170 127 V HA 0.252 4.466 4.120 0.158 0.000 0.309 127 V C -0.387 175.794 176.094 0.145 0.000 1.071 127 V CA -1.500 60.801 62.300 0.002 0.000 1.063 127 V CB 1.364 33.062 31.823 -0.209 0.000 1.123 127 V HN -0.275 7.854 8.190 -0.101 0.000 0.464 128 Y N 5.140 125.484 120.300 0.073 0.000 2.586 128 Y HA -0.256 4.324 4.550 0.051 0.000 0.240 128 Y C -1.107 174.805 175.900 0.019 0.000 0.998 128 Y CA 1.260 59.394 58.100 0.056 0.000 1.019 128 Y CB 0.068 38.575 38.460 0.079 0.000 1.047 128 Y HN 0.517 8.992 8.280 0.325 0.000 0.468 129 A N -3.635 118.861 122.820 -0.540 0.000 1.889 129 A HA 0.124 4.275 4.320 -0.282 0.000 0.204 129 A C -2.106 175.296 177.584 -0.303 0.000 1.739 129 A CA -0.008 51.722 52.037 -0.511 0.000 1.589 129 A CB 0.683 19.238 19.000 -0.742 0.000 1.485 129 A HN -0.246 7.739 8.150 -0.274 0.000 0.472 130 A N -1.459 121.152 122.820 -0.349 0.000 3.158 130 A HA 0.177 4.494 4.320 -0.005 0.000 0.319 130 A C -1.762 175.969 177.584 0.244 0.000 1.204 130 A CA 0.100 52.141 52.037 0.006 0.000 0.992 130 A CB -1.850 17.170 19.000 0.034 0.000 1.110 130 A HN 0.163 7.725 8.150 -0.981 0.000 0.519 131 E N -0.092 120.235 120.200 0.212 0.000 2.932 131 E HA -0.044 4.424 4.350 0.196 0.000 0.275 131 E C -1.539 175.179 176.600 0.197 0.000 1.151 131 E CA 0.208 56.753 56.400 0.241 0.000 1.978 131 E CB 1.083 30.990 29.700 0.345 0.000 2.499 131 E HN -0.250 8.185 8.360 0.125 0.000 1.028 132 K N 1.242 121.757 120.400 0.191 0.000 2.448 132 K HA -0.145 4.362 4.320 0.225 -0.051 0.278 132 K C -0.188 176.508 176.600 0.160 0.000 1.009 132 K CA 0.263 56.646 56.287 0.159 0.000 0.995 132 K CB -0.341 32.169 32.500 0.017 0.000 0.917 132 K HN -0.334 8.038 8.250 0.204 0.000 0.481 133 V N 4.818 124.896 119.914 0.273 0.000 2.498 133 V HA 0.012 4.237 4.120 0.175 0.000 0.279 133 V C -0.998 175.339 176.094 0.406 0.000 1.048 133 V CA -0.171 62.306 62.300 0.296 0.000 0.967 133 V CB 1.154 33.140 31.823 0.272 0.000 0.988 133 V HN -0.058 8.351 8.190 0.364 0.000 0.473 134 I N 7.560 128.278 120.570 0.248 0.000 2.385 134 I HA 0.175 4.468 4.170 0.205 0.000 0.294 134 I C 0.237 176.531 176.117 0.294 0.000 0.988 134 I CA -1.478 59.950 61.300 0.215 0.000 1.265 134 I CB 2.037 40.082 38.000 0.074 0.000 1.388 134 I HN 0.411 8.719 8.210 0.163 0.000 0.480 135 G N 7.385 116.418 108.800 0.388 0.000 4.420 135 G HA2 0.206 4.472 3.960 0.315 0.000 0.299 135 G HA3 0.206 4.517 3.960 0.584 0.000 0.299 135 G C -1.755 173.284 174.900 0.232 0.000 1.343 135 G CA -0.935 44.401 45.100 0.393 0.000 1.272 135 G HN 0.208 8.706 8.290 0.346 0.000 0.610 136 A N -1.801 121.102 122.820 0.138 0.000 2.026 136 A HA -0.269 4.084 4.320 0.055 0.000 0.259 136 A C 0.432 178.049 177.584 0.054 0.000 1.374 136 A CA -0.104 51.980 52.037 0.079 0.000 0.717 136 A CB -1.168 17.877 19.000 0.074 0.000 1.187 136 A HN -0.301 7.849 8.150 0.132 0.079 0.296 137 G N 1.809 110.617 108.800 0.014 0.000 5.005 137 G HA2 -0.310 3.625 3.960 -0.042 0.000 0.251 137 G HA3 -0.310 3.636 3.960 -0.024 0.000 0.251 137 G C -0.736 174.102 174.900 -0.104 0.000 1.536 137 G CA -0.176 44.904 45.100 -0.034 0.000 1.060 137 G HN 0.199 8.498 8.290 0.015 0.000 0.683 138 K N 4.085 124.419 120.400 -0.110 0.000 2.367 138 K HA -0.025 4.036 4.320 -0.433 0.000 0.275 138 K C -2.157 174.079 176.600 -0.607 0.000 1.125 138 K CA -0.868 55.214 56.287 -0.342 0.000 1.133 138 K CB -0.665 31.786 32.500 -0.082 0.000 0.875 138 K HN -0.352 7.843 8.250 -0.019 0.043 0.467 139 P HA 0.461 4.821 4.420 -0.308 -0.125 0.298 139 P C -1.956 174.787 177.300 -0.928 0.000 1.314 139 P CA -1.158 61.580 63.100 -0.604 0.000 0.854 139 P CB 1.175 32.665 31.700 -0.351 0.000 1.019 140 W N -0.396 120.778 121.300 -0.209 0.000 2.950 140 W HA 0.253 4.691 4.660 -0.369 0.000 0.340 140 W C -1.140 175.276 176.519 -0.171 0.000 1.139 140 W CA -1.673 55.471 57.345 -0.335 0.000 1.188 140 W CB 3.309 32.353 29.460 -0.692 0.000 1.426 140 W HN 0.403 8.601 8.180 0.030 0.000 0.531 141 H N -0.094 119.111 119.070 0.225 0.000 2.757 141 H HA -0.060 4.608 4.556 0.186 0.000 0.370 141 H C 1.472 176.962 175.328 0.270 0.000 1.172 141 H CA 1.359 57.526 56.048 0.198 0.000 1.426 141 H CB 1.040 30.881 29.762 0.132 0.000 1.438 141 H HN 0.204 8.531 8.280 0.079 0.000 0.612 142 K N -0.333 120.290 120.400 0.371 0.000 2.097 142 K HA -0.406 4.121 4.320 0.345 0.000 0.206 142 K C 1.022 177.774 176.600 0.253 0.000 1.049 142 K CA 3.687 60.150 56.287 0.294 0.000 0.933 142 K CB 0.049 32.665 32.500 0.193 0.000 0.717 142 K HN 0.520 8.986 8.250 0.360 0.000 0.442 143 N N -3.184 115.641 118.700 0.209 0.000 2.333 143 N HA -0.119 4.692 4.740 0.119 0.000 0.178 143 N C 1.035 176.632 175.510 0.145 0.000 1.018 143 N CA 1.734 54.868 53.050 0.140 0.000 0.882 143 N CB -0.259 38.276 38.487 0.080 0.000 0.984 143 N HN 0.046 8.547 8.380 0.225 0.014 0.434 144 C N -2.222 117.194 119.300 0.194 0.000 2.522 144 C HA 0.051 4.561 4.460 0.084 0.000 0.271 144 C C 0.450 175.456 174.990 0.026 0.000 1.425 144 C CA 0.354 59.450 59.018 0.129 0.000 1.751 144 C CB -1.423 26.448 27.740 0.220 0.000 1.775 144 C HN 0.038 8.343 8.230 0.275 0.090 0.557 145 F N 3.384 123.359 119.950 0.041 0.000 2.494 145 F HA -0.051 4.372 4.527 -0.173 0.000 0.351 145 F C -1.811 173.942 175.800 -0.079 0.000 1.205 145 F CA -0.013 57.952 58.000 -0.058 0.000 1.125 145 F CB -0.734 38.267 39.000 0.002 0.000 1.268 145 F HN -0.725 7.706 8.300 0.314 0.058 0.593 146 R N 4.566 125.087 120.500 0.034 0.000 2.621 146 R HA 0.550 5.116 4.340 0.049 -0.197 0.292 146 R C -1.363 174.894 176.300 -0.071 0.000 0.969 146 R CA -2.094 54.003 56.100 -0.004 0.000 0.887 146 R CB 3.494 33.767 30.300 -0.045 0.000 1.180 146 R HN -0.556 7.616 8.270 -0.163 0.000 0.450 147 C N 2.558 121.843 119.300 -0.024 0.000 2.745 147 C HA 0.001 4.552 4.460 -0.062 -0.128 0.387 147 C C 1.319 176.226 174.990 -0.140 0.000 1.312 147 C CA -0.130 58.859 59.018 -0.049 0.000 2.204 147 C CB 1.127 28.894 27.740 0.044 0.000 2.686 147 C HN 0.017 8.256 8.230 0.014 0.000 0.705 148 A N 4.916 127.599 122.820 -0.228 0.000 2.469 148 A HA 0.119 4.348 4.320 -0.152 0.000 0.245 148 A C -0.590 177.051 177.584 0.096 0.000 1.221 148 A CA 1.190 53.102 52.037 -0.208 0.000 0.946 148 A CB 0.278 18.917 19.000 -0.602 0.000 1.049 148 A HN 0.423 8.415 8.150 -0.264 0.000 0.529 149 K N -1.144 119.382 120.400 0.211 0.000 2.157 149 K HA 0.053 4.455 4.320 0.136 0.000 0.207 149 K C 1.052 177.680 176.600 0.046 0.000 1.030 149 K CA 1.715 58.089 56.287 0.144 0.000 0.965 149 K CB 1.028 33.575 32.500 0.079 0.000 0.877 149 K HN -0.154 8.225 8.250 0.215 0.000 0.460 150 C N -3.404 115.917 119.300 0.034 0.000 2.541 150 C HA 0.207 4.668 4.460 0.002 0.000 0.284 150 C C 0.337 175.331 174.990 0.007 0.000 1.341 150 C CA -0.497 58.528 59.018 0.010 0.000 1.732 150 C CB 1.481 29.224 27.740 0.005 0.000 2.126 150 C HN -0.312 7.952 8.230 0.057 0.000 0.505 151 G N 3.017 111.822 108.800 0.008 0.000 2.742 151 G HA2 -0.349 3.723 3.960 -0.020 0.000 0.257 151 G HA3 -0.349 3.603 3.960 -0.012 0.000 0.257 151 G C -1.405 173.496 174.900 0.001 0.000 1.143 151 G CA -0.164 44.932 45.100 -0.007 0.000 1.064 151 G HN 0.030 8.333 8.290 0.021 0.000 0.529 152 K N -1.759 118.648 120.400 0.011 0.000 2.263 152 K HA 0.431 4.758 4.320 0.013 0.000 0.249 152 K C -1.369 175.247 176.600 0.028 0.000 1.076 152 K CA -2.364 53.933 56.287 0.017 0.000 0.884 152 K CB 1.792 34.302 32.500 0.016 0.000 1.394 152 K HN -0.330 7.931 8.250 0.018 0.000 0.476 153 S N 0.429 116.146 115.700 0.029 0.000 2.562 153 S HA 0.110 4.613 4.470 0.054 0.000 0.281 153 S C 0.050 174.669 174.600 0.031 0.000 1.333 153 S CA 0.776 58.999 58.200 0.038 0.000 1.052 153 S CB 0.334 63.551 63.200 0.028 0.000 0.884 153 S HN 0.117 8.441 8.310 0.022 0.000 0.506 154 L N -0.370 120.872 121.223 0.031 0.000 2.549 154 L HA 0.379 4.703 4.340 -0.027 0.000 0.259 154 L C -2.359 174.432 176.870 -0.133 0.000 0.934 154 L CA 0.747 55.569 54.840 -0.030 0.000 0.865 154 L CB 3.172 45.227 42.059 -0.006 0.000 1.352 154 L HN -0.449 7.817 8.230 0.060 0.000 0.410 155 E N 3.712 123.818 120.200 -0.157 0.000 2.656 155 E HA 0.103 4.228 4.350 -0.376 0.000 0.395 155 E C -1.133 175.387 176.600 -0.133 0.000 1.028 155 E CA 0.301 56.581 56.400 -0.200 0.000 0.728 155 E CB 1.062 30.706 29.700 -0.093 0.000 1.577 155 E HN 0.221 8.519 8.360 -0.104 0.000 0.384 156 S N 4.251 119.851 115.700 -0.166 0.000 2.745 156 S HA 0.319 4.749 4.470 -0.067 0.000 0.292 156 S C 0.411 174.962 174.600 -0.082 0.000 1.127 156 S CA -0.636 57.505 58.200 -0.099 0.000 1.007 156 S CB 0.940 64.086 63.200 -0.090 0.000 1.165 156 S HN -0.281 7.871 8.310 -0.262 0.000 0.544 157 T N -1.823 112.700 114.554 -0.052 0.000 2.781 157 T HA -0.074 4.256 4.350 -0.033 0.000 0.252 157 T C 0.064 174.742 174.700 -0.037 0.000 1.039 157 T CA 1.787 63.865 62.100 -0.036 0.000 1.147 157 T CB -0.099 68.754 68.868 -0.024 0.000 0.865 157 T HN 0.238 8.451 8.240 -0.045 0.000 0.423 158 T N 0.304 114.835 114.554 -0.039 0.000 2.781 158 T HA -0.111 4.222 4.350 -0.029 0.000 0.252 158 T C -0.749 173.923 174.700 -0.046 0.000 1.039 158 T CA 0.055 62.132 62.100 -0.038 0.000 1.147 158 T CB 0.347 69.190 68.868 -0.042 0.000 0.865 158 T HN -0.461 7.756 8.240 -0.039 0.000 0.423 159 L N 0.156 121.341 121.223 -0.063 0.000 0.762 159 L HA -0.282 4.011 4.340 -0.079 0.000 0.363 159 L C -1.402 175.442 176.870 -0.044 0.000 1.004 159 L CA 0.159 54.953 54.840 -0.078 0.000 1.223 159 L CB 0.785 42.756 42.059 -0.147 0.000 0.295 159 L HN -0.091 8.104 8.230 -0.058 0.000 0.182 160 T N 2.916 117.455 114.554 -0.025 0.000 2.795 160 T HA 0.199 4.474 4.350 -0.126 0.000 0.282 160 T C -1.335 173.459 174.700 0.158 0.000 0.980 160 T CA -0.820 61.253 62.100 -0.044 0.000 1.012 160 T CB 1.186 69.962 68.868 -0.154 0.000 0.936 160 T HN 0.274 8.512 8.240 -0.003 0.000 0.457 161 E N 0.882 121.176 120.200 0.156 0.000 2.343 161 E HA 0.100 4.681 4.350 0.385 0.000 0.286 161 E C -2.318 174.413 176.600 0.218 0.000 0.915 161 E CA -1.053 55.504 56.400 0.261 0.000 0.784 161 E CB 2.022 31.873 29.700 0.252 0.000 1.251 161 E HN 0.048 8.434 8.360 0.044 0.000 0.407 162 K N 2.481 123.078 120.400 0.328 0.000 2.316 162 K HA 0.375 4.777 4.320 0.137 0.000 0.234 162 K C 0.116 176.839 176.600 0.205 0.000 1.054 162 K CA -2.309 54.116 56.287 0.231 0.000 0.879 162 K CB 1.662 34.310 32.500 0.247 0.000 1.252 162 K HN 0.471 9.019 8.250 0.496 0.000 0.471 163 E N -2.276 118.012 120.200 0.147 0.000 2.311 163 E HA 0.056 4.482 4.350 0.127 0.000 0.198 163 E C -0.511 176.162 176.600 0.122 0.000 1.115 163 E CA 0.362 56.834 56.400 0.120 0.000 1.140 163 E CB -0.757 28.994 29.700 0.084 0.000 1.204 163 E HN 0.164 8.596 8.360 0.121 0.000 0.446 164 G N -1.077 107.827 108.800 0.174 0.000 4.000 164 G HA2 0.111 4.141 3.960 0.118 0.000 0.260 164 G HA3 0.111 4.186 3.960 0.192 0.000 0.260 164 G C -1.257 173.749 174.900 0.176 0.000 1.047 164 G CA 0.060 45.264 45.100 0.172 0.000 0.860 164 G HN -0.013 8.320 8.290 0.241 0.102 0.464 165 E N -2.131 118.135 120.200 0.110 0.000 5.510 165 E HA -0.154 4.099 4.350 -0.162 0.000 0.514 165 E C -2.643 173.772 176.600 -0.309 0.000 1.869 165 E CA 0.089 56.377 56.400 -0.186 0.000 2.803 165 E CB 0.946 30.431 29.700 -0.358 0.000 0.953 165 E HN -0.670 7.787 8.360 0.161 0.000 0.345 166 I N -2.651 117.498 120.570 -0.702 0.000 2.436 166 I HA 0.322 4.399 4.170 -0.155 0.000 0.289 166 I C -2.180 173.504 176.117 -0.722 0.000 1.010 166 I CA -1.050 59.941 61.300 -0.515 0.000 1.098 166 I CB 2.046 39.700 38.000 -0.576 0.000 1.266 166 I HN 0.225 7.978 8.210 -0.763 0.000 0.434 167 Y N 1.966 122.339 120.300 0.121 0.000 2.659 167 Y HA 0.215 4.896 4.550 0.096 -0.073 0.333 167 Y C 0.107 176.105 175.900 0.163 0.000 1.064 167 Y CA -2.359 55.837 58.100 0.160 0.000 1.141 167 Y CB 2.997 41.641 38.460 0.307 0.000 1.316 167 Y HN -0.332 8.110 8.280 0.270 0.000 0.509 168 C N -1.235 118.248 119.300 0.304 0.000 2.401 168 C HA 0.374 4.899 4.460 0.108 0.000 0.365 168 C C 1.444 176.595 174.990 0.267 0.000 1.250 168 C CA -2.251 56.877 59.018 0.182 0.000 2.131 168 C CB 2.753 30.557 27.740 0.106 0.000 2.445 168 C HN 0.298 8.721 8.230 0.321 0.000 0.550 169 K N 4.539 125.038 120.400 0.167 0.000 2.283 169 K HA -0.182 4.312 4.320 0.290 0.000 0.202 169 K C 1.288 178.002 176.600 0.189 0.000 1.048 169 K CA 2.419 58.817 56.287 0.184 0.000 0.948 169 K CB -1.135 31.399 32.500 0.056 0.000 0.742 169 K HN 0.173 8.471 8.250 0.080 0.000 0.458 170 G N -0.900 107.971 108.800 0.117 0.000 2.448 170 G HA2 -0.242 3.754 3.960 0.059 0.000 0.219 170 G HA3 -0.242 3.747 3.960 0.048 0.000 0.219 170 G C 0.662 175.591 174.900 0.047 0.000 1.127 170 G CA 1.564 46.705 45.100 0.069 0.000 0.766 170 G HN 0.321 8.638 8.290 0.099 0.032 0.552 171 C N 1.323 120.645 119.300 0.038 0.000 2.440 171 C HA -0.202 4.199 4.460 -0.099 0.000 0.278 171 C C 1.930 176.773 174.990 -0.243 0.000 1.295 171 C CA 3.520 62.459 59.018 -0.132 0.000 1.738 171 C CB -1.188 26.415 27.740 -0.228 0.000 1.987 171 C HN -0.446 7.723 8.230 0.103 0.123 0.492 172 Y N -1.326 118.967 120.300 -0.012 0.000 2.475 172 Y HA -0.210 4.318 4.550 -0.037 0.000 0.289 172 Y C 1.241 177.131 175.900 -0.017 0.000 1.121 172 Y CA 2.256 60.341 58.100 -0.025 0.000 1.257 172 Y CB -0.714 37.727 38.460 -0.031 0.000 1.026 172 Y HN -0.614 7.738 8.280 0.296 0.106 0.555 173 A N -0.646 122.245 122.820 0.118 0.000 1.929 173 A HA -0.182 4.180 4.320 0.069 0.000 0.216 173 A C 1.144 178.745 177.584 0.028 0.000 1.176 173 A CA 2.245 54.321 52.037 0.064 0.000 0.628 173 A CB -0.052 18.979 19.000 0.051 0.000 0.816 173 A HN -0.150 7.931 8.150 0.129 0.146 0.444 174 K N -2.329 118.074 120.400 0.005 0.000 2.031 174 K HA -0.203 4.113 4.320 -0.006 0.000 0.205 174 K C 1.085 177.671 176.600 -0.024 0.000 1.049 174 K CA 1.387 57.665 56.287 -0.015 0.000 0.939 174 K CB 0.364 32.845 32.500 -0.031 0.000 0.717 174 K HN -0.258 7.993 8.250 0.002 0.000 0.438 175 N N 0.000 118.673 118.700 -0.045 0.000 0.000 175 N HA 0.000 4.713 4.740 -0.045 0.000 0.000 175 N CA 0.000 53.020 53.050 -0.050 0.000 0.000 175 N CB 0.000 38.411 38.487 -0.126 0.000 0.000 175 N HN 0.000 8.343 8.380 -0.062 0.000 0.000