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 2kae_1_A DATA FIRST_RESID 111 DATA SEQUENCE SFQCSNCSVT ETIRWRNIRS KEGIQCNACF IYQRKYNKTR PVTAVNKYQK DATA SEQUENCE RKLKVQ 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 111 S HA 0.000 3.638 4.470 -1.386 0.000 0.327 111 S C 0.000 174.141 174.600 -0.765 0.000 1.055 111 S CA 0.000 57.700 58.200 -0.833 0.000 1.107 111 S CB 0.000 63.066 63.200 -0.224 0.000 0.593 112 F N 2.535 122.553 119.950 0.112 0.000 2.041 112 F HA 0.640 5.239 4.527 0.119 0.000 0.209 112 F C -0.699 175.304 175.800 0.338 0.000 1.271 112 F CA -0.806 57.336 58.000 0.237 0.000 1.276 112 F CB 1.216 40.345 39.000 0.216 0.000 1.887 112 F HN 0.253 8.655 8.300 0.169 0.000 0.164 113 Q N -4.557 115.609 119.800 0.610 0.000 2.939 113 Q HA 0.195 4.831 4.340 0.207 -0.172 0.274 113 Q C -1.692 174.430 176.000 0.203 0.000 0.941 113 Q CA -0.301 55.676 55.803 0.290 0.000 0.824 113 Q CB 2.772 31.627 28.738 0.196 0.000 1.779 113 Q HN -0.001 8.743 8.270 0.790 0.000 0.470 114 C N 0.182 119.526 119.300 0.073 0.000 2.470 114 C HA 0.348 5.140 4.460 0.083 -0.283 0.350 114 C C 0.125 175.147 174.990 0.053 0.000 1.341 114 C CA -1.709 57.339 59.018 0.049 0.000 2.440 114 C CB 1.312 29.045 27.740 -0.011 0.000 2.295 114 C HN -0.037 8.279 8.230 0.033 -0.067 0.645 115 S N 2.096 117.822 115.700 0.044 0.000 2.574 115 S HA 0.221 4.712 4.470 0.035 0.000 0.242 115 S C -1.027 173.584 174.600 0.019 0.000 0.982 115 S CA 1.316 59.536 58.200 0.033 0.000 0.977 115 S CB -0.471 62.749 63.200 0.032 0.000 0.814 115 S HN 0.498 8.835 8.310 0.046 0.000 0.464 116 N N -2.506 116.200 118.700 0.011 0.000 2.143 116 N HA 0.042 4.781 4.740 -0.002 0.000 0.294 116 N C -0.457 175.041 175.510 -0.020 0.000 0.929 116 N CA 0.746 53.795 53.050 -0.003 0.000 0.723 116 N CB 0.955 39.443 38.487 0.001 0.000 1.981 116 N HN 0.092 8.390 8.380 0.010 0.088 0.854 117 C N 1.859 121.142 119.300 -0.028 0.000 3.096 117 C HA 0.302 4.726 4.460 -0.059 0.000 0.284 117 C C -0.645 174.320 174.990 -0.042 0.000 1.379 117 C CA 1.447 60.434 59.018 -0.051 0.000 1.686 117 C CB 0.250 27.945 27.740 -0.075 0.000 2.129 117 C HN -0.383 7.836 8.230 -0.018 0.000 0.586 118 S N -0.408 115.267 115.700 -0.041 0.000 3.880 118 S HA -0.265 4.405 4.470 -0.007 -0.204 0.658 118 S C -1.604 172.968 174.600 -0.046 0.000 0.597 118 S CA 0.801 58.987 58.200 -0.023 0.000 1.420 118 S CB -0.639 62.562 63.200 0.000 0.000 0.821 118 S HN 0.242 8.522 8.310 -0.051 0.000 0.914 119 V N -2.244 117.617 119.914 -0.089 0.000 2.555 119 V HA 0.517 4.603 4.120 -0.057 0.000 0.283 119 V C 0.457 176.465 176.094 -0.144 0.000 1.020 119 V CA -1.563 60.675 62.300 -0.103 0.000 0.883 119 V CB 0.960 32.707 31.823 -0.126 0.000 1.030 119 V HN 0.463 9.031 8.190 -0.120 -0.450 0.448 120 T N 5.618 120.156 114.554 -0.027 0.000 2.778 120 T HA -0.359 4.100 4.350 0.181 0.000 0.269 120 T C 0.506 175.253 174.700 0.078 0.000 1.050 120 T CA 3.726 65.877 62.100 0.084 0.000 1.137 120 T CB 0.049 68.985 68.868 0.114 0.000 0.860 120 T HN 0.298 8.536 8.240 -0.003 0.000 0.468 121 E N 1.779 121.973 120.200 -0.009 0.000 1.892 121 E HA 0.099 4.502 4.350 0.089 0.000 0.271 121 E C -1.210 175.318 176.600 -0.119 0.000 1.146 121 E CA -0.552 55.847 56.400 -0.001 0.000 1.096 121 E CB -1.037 28.664 29.700 0.001 0.000 1.155 121 E HN -0.047 8.274 8.360 -0.029 0.022 0.458 122 T N 4.503 118.905 114.554 -0.254 0.000 2.762 122 T HA 0.248 4.384 4.350 -0.357 0.000 0.303 122 T C -0.296 174.291 174.700 -0.188 0.000 0.977 122 T CA -0.645 61.168 62.100 -0.479 0.000 0.961 122 T CB 0.474 68.528 68.868 -1.357 0.000 0.944 122 T HN -0.341 7.784 8.240 -0.134 0.035 0.481 123 I N 5.021 125.532 120.570 -0.097 0.000 2.290 123 I HA -0.393 3.794 4.170 0.028 0.000 0.253 123 I C -0.916 175.228 176.117 0.045 0.000 1.112 123 I CA 2.245 63.541 61.300 -0.006 0.000 1.377 123 I CB 0.727 38.718 38.000 -0.015 0.000 1.060 123 I HN 0.440 8.578 8.210 -0.120 0.000 0.428 124 R N -1.933 118.575 120.500 0.014 0.000 2.572 124 R HA 0.104 4.581 4.340 0.229 0.000 0.273 124 R C -1.745 174.604 176.300 0.081 0.000 1.168 124 R CA -1.364 54.803 56.100 0.112 0.000 1.021 124 R CB 1.169 31.512 30.300 0.072 0.000 1.249 124 R HN -0.599 7.597 8.270 -0.090 0.021 0.423 125 W N 2.097 123.415 121.300 0.029 0.000 1.833 125 W HA 0.213 5.168 4.660 0.056 -0.262 0.390 125 W C 1.051 177.584 176.519 0.024 0.000 1.680 125 W CA -0.287 57.086 57.345 0.047 0.000 1.828 125 W CB 0.630 30.137 29.460 0.079 0.000 1.357 125 W HN -0.068 8.484 8.180 0.618 0.000 0.720 126 R N -0.653 120.020 120.500 0.288 0.000 2.438 126 R HA 0.067 4.444 4.340 0.060 0.000 0.265 126 R C 0.125 176.510 176.300 0.141 0.000 0.657 126 R CA -0.100 56.073 56.100 0.122 0.000 0.893 126 R CB 0.327 30.657 30.300 0.051 0.000 1.546 126 R HN 0.087 8.617 8.270 0.434 0.000 0.518 127 N N 0.391 119.228 118.700 0.229 0.000 2.133 127 N HA -0.339 4.578 4.740 0.136 -0.096 0.193 127 N C 0.241 175.774 175.510 0.039 0.000 1.012 127 N CA 2.468 55.599 53.050 0.134 0.000 0.871 127 N CB -0.339 38.201 38.487 0.089 0.000 1.011 127 N HN 0.244 8.847 8.380 0.373 0.000 0.435 128 I N -2.204 118.386 120.570 0.033 0.000 7.450 128 I HA -0.340 3.829 4.170 -0.001 0.000 0.126 128 I C -0.786 175.320 176.117 -0.018 0.000 1.700 128 I CA -0.358 60.944 61.300 0.003 0.000 2.278 128 I CB 0.208 38.209 38.000 0.003 0.000 3.393 128 I HN -0.353 7.878 8.210 0.062 0.016 0.236 129 R N 6.413 126.890 120.500 -0.039 0.000 3.924 129 R HA -0.363 3.916 4.340 -0.103 0.000 0.279 129 R C -1.055 175.225 176.300 -0.033 0.000 0.562 129 R CA 1.516 57.582 56.100 -0.057 0.000 1.007 129 R CB 0.046 30.324 30.300 -0.037 0.000 0.920 129 R HN 0.509 8.762 8.270 -0.029 0.000 0.332 130 S N 5.480 121.157 115.700 -0.038 0.000 5.328 130 S HA 0.149 4.611 4.470 -0.014 0.000 0.141 130 S C -0.799 173.788 174.600 -0.023 0.000 1.049 130 S CA 0.711 58.901 58.200 -0.017 0.000 1.374 130 S CB 1.207 64.411 63.200 0.006 0.000 2.027 130 S HN 0.638 8.911 8.310 -0.061 0.000 0.659 131 K N 0.497 120.885 120.400 -0.021 0.000 2.868 131 K HA 0.223 4.526 4.320 -0.029 0.000 0.217 131 K C -0.214 176.370 176.600 -0.027 0.000 1.712 131 K CA -0.066 56.209 56.287 -0.021 0.000 1.134 131 K CB 0.722 33.218 32.500 -0.007 0.000 2.040 131 K HN 0.135 8.377 8.250 -0.012 0.000 0.487 132 E N 0.999 121.194 120.200 -0.008 0.000 2.376 132 E HA 0.019 4.365 4.350 -0.008 0.000 0.254 132 E C -0.133 176.460 176.600 -0.012 0.000 1.213 132 E CA -0.205 56.194 56.400 -0.002 0.000 0.945 132 E CB 0.316 30.027 29.700 0.018 0.000 1.057 132 E HN -0.265 8.097 8.360 0.004 0.000 0.479 133 G N -0.794 108.008 108.800 0.003 0.000 3.171 133 G HA2 0.370 4.513 3.960 -0.014 0.000 0.305 133 G HA3 0.370 4.308 3.960 -0.036 0.000 0.305 133 G C -1.121 173.829 174.900 0.084 0.000 1.584 133 G CA 0.067 45.171 45.100 0.006 0.000 1.070 133 G HN 0.197 8.497 8.290 0.018 0.000 0.535 134 I N 6.448 127.089 120.570 0.119 0.000 2.270 134 I HA -0.154 4.080 4.170 0.106 0.000 0.294 134 I C -0.568 175.640 176.117 0.151 0.000 1.164 134 I CA -0.258 61.128 61.300 0.143 0.000 1.680 134 I CB -1.920 36.215 38.000 0.225 0.000 1.494 134 I HN 0.116 8.398 8.210 0.120 0.000 0.767 135 Q N 4.380 124.268 119.800 0.147 0.000 2.077 135 Q HA -0.374 4.385 4.340 0.447 -0.151 0.206 135 Q C 0.186 176.093 176.000 -0.155 0.000 0.989 135 Q CA 3.045 58.922 55.803 0.123 0.000 0.853 135 Q CB 0.373 29.118 28.738 0.011 0.000 0.907 135 Q HN -0.389 7.915 8.270 0.142 0.052 0.418 136 C N -4.360 114.856 119.300 -0.140 0.000 2.705 136 C HA -0.053 4.232 4.460 -0.292 0.000 0.348 136 C C 0.511 175.475 174.990 -0.043 0.000 1.386 136 C CA -1.055 57.869 59.018 -0.157 0.000 2.361 136 C CB 1.419 29.099 27.740 -0.101 0.000 2.486 136 C HN 0.159 8.337 8.230 -0.072 0.009 0.728 137 N N -1.574 117.102 118.700 -0.039 0.000 2.197 137 N HA -0.081 4.700 4.740 0.069 0.000 0.201 137 N C 1.318 176.877 175.510 0.081 0.000 1.148 137 N CA 1.558 54.627 53.050 0.032 0.000 0.883 137 N CB -0.277 38.213 38.487 0.004 0.000 1.012 137 N HN 0.234 8.561 8.380 -0.087 0.000 0.507 138 A N 1.717 124.562 122.820 0.041 0.000 1.854 138 A HA -0.121 4.239 4.320 0.067 0.000 0.214 138 A C 1.672 179.376 177.584 0.201 0.000 1.192 138 A CA 2.654 54.719 52.037 0.047 0.000 0.611 138 A CB -0.327 18.619 19.000 -0.090 0.000 0.832 138 A HN -0.119 7.972 8.150 -0.008 0.054 0.442 139 C N -1.189 118.217 119.300 0.176 0.000 2.413 139 C HA -0.312 4.413 4.460 0.441 0.000 0.276 139 C C 2.257 177.376 174.990 0.215 0.000 1.236 139 C CA 4.518 63.692 59.018 0.260 0.000 1.735 139 C CB -1.890 25.926 27.740 0.127 0.000 2.031 139 C HN -0.247 8.038 8.230 0.092 0.000 0.474 140 F N -0.482 119.525 119.950 0.095 0.000 2.098 140 F HA -0.277 4.268 4.527 0.030 0.000 0.294 140 F C 1.297 177.126 175.800 0.048 0.000 1.107 140 F CA 3.632 61.663 58.000 0.051 0.000 1.234 140 F CB 0.386 39.411 39.000 0.042 0.000 1.002 140 F HN -0.430 8.073 8.300 0.339 0.000 0.472 141 I N -2.375 118.393 120.570 0.331 0.000 2.353 141 I HA -0.524 3.786 4.170 0.233 0.000 0.248 141 I C 1.596 177.828 176.117 0.192 0.000 1.119 141 I CA 3.410 64.847 61.300 0.228 0.000 1.417 141 I CB 0.153 38.255 38.000 0.170 0.000 1.078 141 I HN -0.670 7.731 8.210 0.319 0.000 0.421 142 Y N -0.788 119.551 120.300 0.065 0.000 2.293 142 Y HA -0.440 4.162 4.550 0.087 0.000 0.291 142 Y C 1.484 177.441 175.900 0.096 0.000 1.137 142 Y CA 2.785 60.911 58.100 0.043 0.000 1.202 142 Y CB -0.763 37.656 38.460 -0.068 0.000 0.990 142 Y HN 0.026 8.519 8.280 0.355 0.000 0.537 143 Q N -1.680 117.832 119.800 -0.480 0.000 2.439 143 Q HA -0.353 3.512 4.340 -0.793 0.000 0.211 143 Q C 1.861 177.768 176.000 -0.155 0.000 0.978 143 Q CA 2.114 57.620 55.803 -0.494 0.000 0.897 143 Q CB -0.528 27.978 28.738 -0.388 0.000 0.956 143 Q HN -0.360 7.776 8.270 -0.188 0.022 0.483 144 R N -1.265 119.211 120.500 -0.040 0.000 2.133 144 R HA -0.417 3.924 4.340 0.001 0.000 0.245 144 R C 2.367 178.655 176.300 -0.020 0.000 1.137 144 R CA 3.902 60.004 56.100 0.003 0.000 0.947 144 R CB -0.315 30.014 30.300 0.047 0.000 0.865 144 R HN -0.564 7.554 8.270 -0.008 0.147 0.437 145 K N -3.432 116.963 120.400 -0.007 0.000 2.211 145 K HA -0.015 4.406 4.320 -0.100 -0.161 0.201 145 K C 1.135 177.616 176.600 -0.197 0.000 1.052 145 K CA 0.372 56.593 56.287 -0.110 0.000 0.973 145 K CB -0.018 32.381 32.500 -0.168 0.000 0.766 145 K HN -0.746 7.542 8.250 0.064 0.000 0.466 146 Y N -5.079 115.098 120.300 -0.205 0.000 2.578 146 Y HA -0.110 4.357 4.550 -0.139 0.000 0.297 146 Y C 0.833 176.619 175.900 -0.190 0.000 1.176 146 Y CA 1.103 59.072 58.100 -0.218 0.000 1.315 146 Y CB -0.005 38.227 38.460 -0.379 0.000 1.031 146 Y HN -0.787 7.505 8.280 0.153 0.080 0.524 147 N N -2.363 116.302 118.700 -0.058 0.000 2.474 147 N HA -0.012 4.691 4.740 -0.062 0.000 0.224 147 N C -0.673 174.799 175.510 -0.063 0.000 1.092 147 N CA 0.922 53.929 53.050 -0.072 0.000 0.844 147 N CB 2.059 40.483 38.487 -0.105 0.000 1.381 147 N HN 0.126 8.388 8.380 -0.066 0.078 0.458 148 K N -2.563 117.799 120.400 -0.064 0.000 2.412 148 K HA 0.274 4.560 4.320 -0.056 0.000 0.267 148 K C -2.296 174.269 176.600 -0.058 0.000 0.923 148 K CA -0.653 55.601 56.287 -0.055 0.000 0.747 148 K CB 0.665 33.142 32.500 -0.039 0.000 1.450 148 K HN -0.702 7.508 8.250 -0.067 0.000 0.346 149 T N 1.859 116.386 114.554 -0.046 0.000 2.775 149 T HA 0.023 4.338 4.350 -0.059 0.000 0.281 149 T C -0.192 174.488 174.700 -0.034 0.000 0.908 149 T CA 0.161 62.234 62.100 -0.045 0.000 1.123 149 T CB -1.044 67.802 68.868 -0.037 0.000 0.879 149 T HN 0.097 8.313 8.240 -0.039 0.000 0.547 150 R N 6.557 127.034 120.500 -0.039 0.000 2.566 150 R HA -0.218 4.118 4.340 -0.006 0.000 0.273 150 R C -1.559 174.734 176.300 -0.012 0.000 0.981 150 R CA -1.033 55.056 56.100 -0.019 0.000 1.091 150 R CB -1.745 28.542 30.300 -0.022 0.000 0.924 150 R HN -0.465 7.772 8.270 -0.056 0.000 0.411 151 P HA -0.024 4.399 4.420 0.005 0.000 0.263 151 P C 0.355 177.658 177.300 0.004 0.000 1.195 151 P CA -0.227 62.878 63.100 0.009 0.000 0.762 151 P CB 0.373 32.086 31.700 0.023 0.000 0.799 152 V N 3.134 123.047 119.914 -0.001 0.000 3.241 152 V HA -0.363 3.748 4.120 -0.015 0.000 0.269 152 V C 1.663 177.765 176.094 0.013 0.000 1.151 152 V CA 2.196 64.494 62.300 -0.003 0.000 1.158 152 V CB -1.108 30.712 31.823 -0.006 0.000 0.764 152 V HN 0.339 8.528 8.190 -0.002 0.000 0.508 153 T N 2.362 116.927 114.554 0.020 0.000 2.652 153 T HA -0.376 3.991 4.350 0.027 0.000 0.267 153 T C 1.569 176.294 174.700 0.042 0.000 1.039 153 T CA 4.637 66.754 62.100 0.028 0.000 1.153 153 T CB -1.129 67.755 68.868 0.027 0.000 0.863 153 T HN 0.042 8.224 8.240 0.017 0.068 0.428 154 A N 0.089 122.937 122.820 0.046 0.000 2.019 154 A HA -0.200 4.163 4.320 0.071 0.000 0.219 154 A C 2.194 179.839 177.584 0.101 0.000 1.164 154 A CA 2.591 54.669 52.037 0.069 0.000 0.644 154 A CB -0.919 18.122 19.000 0.068 0.000 0.805 154 A HN -0.367 7.806 8.150 0.039 0.000 0.449 155 V N -1.248 118.704 119.914 0.063 0.000 2.379 155 V HA -0.537 3.638 4.120 0.092 0.000 0.245 155 V C 1.334 177.503 176.094 0.125 0.000 1.044 155 V CA 3.564 65.902 62.300 0.063 0.000 1.036 155 V CB -0.449 31.351 31.823 -0.038 0.000 0.664 155 V HN -0.445 7.631 8.190 0.033 0.134 0.453 156 N N 0.536 119.282 118.700 0.078 0.000 2.091 156 N HA -0.430 4.351 4.740 0.068 0.000 0.193 156 N C 1.571 177.132 175.510 0.086 0.000 1.021 156 N CA 3.279 56.371 53.050 0.071 0.000 0.862 156 N CB -0.017 38.496 38.487 0.044 0.000 1.018 156 N HN 0.056 8.468 8.380 0.052 0.000 0.429 157 K N -2.298 118.156 120.400 0.089 0.000 2.305 157 K HA -0.082 4.268 4.320 0.049 0.000 0.199 157 K C 2.067 178.718 176.600 0.085 0.000 1.047 157 K CA 0.866 57.195 56.287 0.070 0.000 0.976 157 K CB 0.153 32.684 32.500 0.052 0.000 0.765 157 K HN -0.680 7.621 8.250 0.087 0.002 0.474 158 Y N 2.544 122.851 120.300 0.012 0.000 2.151 158 Y HA -0.497 4.061 4.550 0.014 0.000 0.284 158 Y C 1.679 177.585 175.900 0.010 0.000 1.166 158 Y CA 3.427 61.534 58.100 0.012 0.000 1.163 158 Y CB -0.287 38.181 38.460 0.013 0.000 0.974 158 Y HN -0.499 7.785 8.280 0.240 0.140 0.511 159 Q N -1.225 118.689 119.800 0.190 0.000 2.268 159 Q HA -0.467 3.974 4.340 0.169 0.000 0.210 159 Q C 1.625 177.604 176.000 -0.035 0.000 0.988 159 Q CA 2.522 58.386 55.803 0.100 0.000 0.883 159 Q CB -0.828 27.972 28.738 0.103 0.000 0.911 159 Q HN -0.193 8.256 8.270 0.291 -0.004 0.430 160 K N -2.076 118.289 120.400 -0.058 0.000 2.173 160 K HA -0.374 3.924 4.320 -0.037 0.000 0.207 160 K C 1.635 178.169 176.600 -0.110 0.000 1.046 160 K CA 2.632 58.878 56.287 -0.068 0.000 0.929 160 K CB 0.011 32.475 32.500 -0.059 0.000 0.720 160 K HN -0.220 7.808 8.250 -0.032 0.204 0.453 161 R N -3.135 117.237 120.500 -0.213 0.000 2.075 161 R HA -0.040 4.214 4.340 -0.144 0.000 0.220 161 R C 2.125 178.336 176.300 -0.148 0.000 1.118 161 R CA 1.965 57.936 56.100 -0.215 0.000 0.986 161 R CB 0.489 30.578 30.300 -0.353 0.000 0.884 161 R HN -0.256 7.695 8.270 -0.311 0.133 0.439 162 K N -0.656 119.654 120.400 -0.150 0.000 2.442 162 K HA -0.164 4.147 4.320 -0.015 0.000 0.198 162 K C 1.597 178.196 176.600 -0.002 0.000 1.042 162 K CA 2.392 58.666 56.287 -0.022 0.000 0.958 162 K CB -0.526 32.031 32.500 0.096 0.000 0.766 162 K HN -0.644 7.395 8.250 -0.254 0.058 0.474 163 L N -3.302 117.911 121.223 -0.018 0.000 2.529 163 L HA 0.019 4.363 4.340 0.007 0.000 0.223 163 L C 1.379 178.242 176.870 -0.011 0.000 1.113 163 L CA 1.256 56.093 54.840 -0.005 0.000 0.861 163 L CB 0.189 42.246 42.059 -0.003 0.000 1.012 163 L HN -0.142 7.969 8.230 -0.045 0.091 0.461 164 K N -1.421 118.966 120.400 -0.022 0.000 2.044 164 K HA -0.041 4.270 4.320 -0.015 0.000 0.204 164 K C 0.450 177.042 176.600 -0.013 0.000 1.045 164 K CA 1.881 58.157 56.287 -0.020 0.000 0.951 164 K CB 1.230 33.713 32.500 -0.029 0.000 0.738 164 K HN -0.487 7.585 8.250 -0.035 0.157 0.443 165 V N -3.751 116.155 119.914 -0.014 0.000 2.789 165 V HA 0.382 4.500 4.120 -0.003 0.000 0.311 165 V C -2.219 173.876 176.094 0.001 0.000 1.073 165 V CA -1.409 60.888 62.300 -0.006 0.000 0.921 165 V CB 2.073 33.891 31.823 -0.007 0.000 1.009 165 V HN -0.710 7.467 8.190 -0.022 0.000 0.426 166 Q N 0.000 119.804 119.800 0.007 0.000 0.000 166 Q HA 0.000 4.351 4.340 0.018 0.000 0.000 166 Q CA 0.000 55.812 55.803 0.015 0.000 0.000 166 Q CB 0.000 28.750 28.738 0.020 0.000 0.000 166 Q HN 0.000 8.273 8.270 0.005 0.000 0.000