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 2fnf_1_X DATA FIRST_RESID 108 DATA SEQUENCE PRVLAERGEG HRFVELALRG GPGWCDLCGR EVLRQALRCA NCKFTCHSEC DATA SEQUENCE RSLIQLDCR 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 108 P HA 0.000 4.424 4.420 0.006 0.000 0.216 108 P C 0.000 177.305 177.300 0.008 0.000 1.155 108 P CA 0.000 63.104 63.100 0.007 0.000 0.800 108 P CB 0.000 31.704 31.700 0.006 0.000 0.726 109 R N 1.082 121.586 120.500 0.008 0.000 2.583 109 R HA -0.033 4.313 4.340 0.010 0.000 0.274 109 R C 0.206 176.513 176.300 0.011 0.000 0.998 109 R CA 0.150 56.256 56.100 0.009 0.000 1.081 109 R CB 0.483 30.788 30.300 0.008 0.000 0.940 109 R HN -0.081 8.193 8.270 0.007 0.000 0.413 110 V N 5.212 125.135 119.914 0.014 0.000 2.390 110 V HA -0.057 4.073 4.120 0.017 0.000 0.260 110 V C -0.915 175.190 176.094 0.018 0.000 1.043 110 V CA -0.333 61.978 62.300 0.018 0.000 1.047 110 V CB 0.532 32.368 31.823 0.022 0.000 1.066 110 V HN 0.363 8.561 8.190 0.014 0.000 0.481 111 L N 11.390 132.622 121.223 0.016 0.000 2.650 111 L HA 0.240 4.751 4.340 0.012 -0.164 0.239 111 L C -0.978 175.903 176.870 0.018 0.000 1.412 111 L CA -1.431 53.417 54.840 0.014 0.000 1.219 111 L CB -1.774 40.291 42.059 0.011 0.000 1.534 111 L HN 0.453 8.692 8.230 0.015 0.000 0.430 112 A N 2.723 125.558 122.820 0.024 0.000 2.070 112 A HA -0.328 4.016 4.320 0.040 0.000 0.220 112 A C 1.664 179.262 177.584 0.023 0.000 1.159 112 A CA 2.875 54.932 52.037 0.034 0.000 0.656 112 A CB -0.286 18.741 19.000 0.044 0.000 0.800 112 A HN 0.220 8.302 8.150 0.023 0.082 0.453 113 E N -3.681 116.526 120.200 0.012 0.000 2.396 113 E HA -0.331 4.017 4.350 -0.004 0.000 0.200 113 E C 0.872 177.472 176.600 0.000 0.000 1.023 113 E CA 2.214 58.614 56.400 0.001 0.000 0.857 113 E CB -0.924 28.775 29.700 -0.002 0.000 0.775 113 E HN 0.323 8.650 8.360 0.012 0.040 0.525 114 R N -3.277 117.227 120.500 0.007 0.000 2.152 114 R HA -0.194 4.147 4.340 0.002 0.000 0.232 114 R C 1.402 177.704 176.300 0.004 0.000 1.117 114 R CA 0.980 57.084 56.100 0.006 0.000 0.981 114 R CB -0.258 30.049 30.300 0.011 0.000 0.870 114 R HN -0.608 7.493 8.270 0.012 0.177 0.451 115 G N -0.405 108.400 108.800 0.007 0.000 2.353 115 G HA2 0.132 4.095 3.960 0.005 0.000 0.284 115 G HA3 0.132 4.103 3.960 0.017 0.000 0.284 115 G C -0.769 174.120 174.900 -0.019 0.000 1.172 115 G CA -0.821 44.282 45.100 0.004 0.000 0.854 115 G HN -0.636 7.628 8.290 0.013 0.034 0.485 116 E N 3.065 123.249 120.200 -0.028 0.000 2.268 116 E HA -0.228 4.094 4.350 -0.047 0.000 0.195 116 E C 0.080 176.627 176.600 -0.088 0.000 0.995 116 E CA 0.528 56.899 56.400 -0.049 0.000 0.836 116 E CB -0.187 29.488 29.700 -0.041 0.000 0.763 116 E HN 0.350 8.699 8.360 -0.018 0.000 0.491 117 G N -1.529 107.219 108.800 -0.087 0.000 2.531 117 G HA2 0.057 3.896 3.960 -0.258 0.000 0.281 117 G HA3 0.057 4.070 3.960 -0.120 -0.125 0.281 117 G C -0.813 173.978 174.900 -0.181 0.000 1.382 117 G CA -1.065 43.934 45.100 -0.169 0.000 1.045 117 G HN -0.574 7.645 8.290 -0.046 0.043 0.533 118 H N 1.156 120.134 119.070 -0.153 0.000 3.157 118 H HA -0.145 4.178 4.556 -0.390 0.000 0.299 118 H C 1.209 176.372 175.328 -0.276 0.000 0.961 118 H CA 1.212 57.018 56.048 -0.403 0.000 1.428 118 H CB -0.186 28.975 29.762 -1.001 0.000 1.459 118 H HN -0.237 8.066 8.280 -0.485 -0.314 0.566 119 R N 2.030 122.469 120.500 -0.102 0.000 2.096 119 R HA -0.234 4.142 4.340 0.060 0.000 0.235 119 R C -0.064 176.308 176.300 0.120 0.000 1.127 119 R CA 1.936 58.039 56.100 0.005 0.000 0.968 119 R CB 0.377 30.670 30.300 -0.013 0.000 0.861 119 R HN -0.380 7.814 8.270 -0.127 0.000 0.440 120 F N -5.504 114.473 119.950 0.045 0.000 2.891 120 F HA -0.296 4.304 4.527 0.005 -0.070 0.272 120 F C -1.034 174.781 175.800 0.025 0.000 1.004 120 F CA 0.615 58.631 58.000 0.027 0.000 0.938 120 F CB -2.161 36.864 39.000 0.043 0.000 0.939 120 F HN -0.345 7.748 8.300 -0.345 0.000 0.833 121 V N -3.755 116.246 119.914 0.144 0.000 2.421 121 V HA -0.007 4.174 4.120 0.102 0.000 0.271 121 V C 0.275 176.426 176.094 0.096 0.000 1.031 121 V CA -0.299 62.061 62.300 0.099 0.000 1.032 121 V CB -0.684 31.171 31.823 0.054 0.000 1.009 121 V HN -0.092 8.086 8.190 0.082 0.061 0.477 122 E N 6.582 126.833 120.200 0.084 0.000 2.465 122 E HA -0.032 4.553 4.350 0.068 -0.194 0.260 122 E C -0.378 176.248 176.600 0.042 0.000 0.980 122 E CA -0.198 56.238 56.400 0.060 0.000 0.927 122 E CB -0.061 29.664 29.700 0.042 0.000 0.934 122 E HN 0.136 8.546 8.360 0.084 0.000 0.459 123 L N -0.082 121.163 121.223 0.036 0.000 2.282 123 L HA 0.364 4.721 4.340 0.028 0.000 0.288 123 L C -1.055 175.823 176.870 0.014 0.000 1.033 123 L CA -1.480 53.376 54.840 0.027 0.000 0.807 123 L CB 0.539 42.618 42.059 0.032 0.000 1.209 123 L HN 0.293 8.544 8.230 0.036 0.000 0.423 124 A N 3.312 126.140 122.820 0.013 0.000 2.524 124 A HA -0.052 4.269 4.320 0.003 0.000 0.250 124 A C -0.071 177.514 177.584 0.002 0.000 1.078 124 A CA -0.059 51.982 52.037 0.006 0.000 0.761 124 A CB 0.275 19.280 19.000 0.008 0.000 1.012 124 A HN 0.213 8.373 8.150 0.016 0.000 0.500 125 L N 2.582 123.800 121.223 -0.008 0.000 2.500 125 L HA -0.062 4.270 4.340 -0.014 0.000 0.272 125 L C 1.431 178.298 176.870 -0.005 0.000 1.149 125 L CA -0.155 54.676 54.840 -0.014 0.000 0.897 125 L CB -0.142 41.898 42.059 -0.032 0.000 1.178 125 L HN 0.261 8.485 8.230 -0.010 0.000 0.473 126 R N 5.208 125.711 120.500 0.005 0.000 3.425 126 R HA -0.169 4.177 4.340 0.010 0.000 0.213 126 R C 0.613 176.918 176.300 0.008 0.000 1.890 126 R CA 0.284 56.391 56.100 0.011 0.000 1.589 126 R CB -2.254 28.059 30.300 0.022 0.000 1.095 126 R HN 0.741 9.016 8.270 0.008 0.000 0.547 127 G N -1.814 106.986 108.800 0.001 0.000 2.162 127 G HA2 -0.277 3.680 3.960 -0.004 0.000 0.260 127 G HA3 -0.277 3.685 3.960 0.004 0.000 0.260 127 G C -0.590 174.309 174.900 -0.001 0.000 0.976 127 G CA 0.016 45.116 45.100 -0.000 0.000 0.655 127 G HN 0.080 8.262 8.290 -0.004 0.106 0.533 128 G N -1.396 107.402 108.800 -0.002 0.000 2.721 128 G HA2 0.122 4.077 3.960 -0.009 0.000 0.296 128 G HA3 0.122 4.092 3.960 0.017 0.000 0.296 128 G C -3.342 171.541 174.900 -0.028 0.000 1.383 128 G CA -1.324 43.774 45.100 -0.003 0.000 0.788 128 G HN -0.496 7.722 8.290 -0.003 0.071 0.500 129 P HA 0.030 4.335 4.420 -0.192 0.000 0.280 129 P C -1.037 176.182 177.300 -0.136 0.000 1.278 129 P CA -0.303 62.697 63.100 -0.165 0.000 0.787 129 P CB 0.935 32.468 31.700 -0.278 0.000 1.163 130 G N -3.722 104.895 108.800 -0.306 0.000 2.682 130 G HA2 0.211 4.221 3.960 0.083 0.000 0.290 130 G HA3 0.211 4.110 3.960 -0.102 0.000 0.290 130 G C -2.779 171.870 174.900 -0.419 0.000 1.425 130 G CA 0.067 45.082 45.100 -0.141 0.000 0.807 130 G HN -0.252 7.729 8.290 -0.515 0.000 0.482 131 W N -1.155 120.096 121.300 -0.081 0.000 2.839 131 W HA 0.368 4.959 4.660 -0.115 0.000 0.334 131 W C -1.105 175.325 176.519 -0.149 0.000 1.064 131 W CA -1.083 56.200 57.345 -0.103 0.000 1.236 131 W CB 3.016 32.444 29.460 -0.053 0.000 1.405 131 W HN 0.023 8.346 8.180 0.239 0.000 0.478 132 C N 6.908 126.160 119.300 -0.079 0.000 2.492 132 C HA 0.371 5.001 4.460 -0.145 -0.256 0.362 132 C C 1.201 176.195 174.990 0.006 0.000 1.207 132 C CA -1.668 57.262 59.018 -0.146 0.000 1.626 132 C CB -1.324 26.248 27.740 -0.281 0.000 2.239 132 C HN 0.772 8.923 8.230 -0.132 0.000 0.547 133 D N 8.648 129.064 120.400 0.026 0.000 2.221 133 D HA -0.364 4.319 4.640 0.072 0.000 0.204 133 D C 0.530 176.797 176.300 -0.056 0.000 0.982 133 D CA 2.783 56.805 54.000 0.036 0.000 0.857 133 D CB -0.430 40.417 40.800 0.078 0.000 0.934 133 D HN 0.138 8.533 8.370 0.042 0.000 0.475 134 L N -2.331 118.749 121.223 -0.239 0.000 1.994 134 L HA -0.189 3.918 4.340 -0.389 0.000 0.208 134 L C 1.083 177.852 176.870 -0.169 0.000 1.071 134 L CA 2.410 56.997 54.840 -0.423 0.000 0.745 134 L CB 0.022 41.510 42.059 -0.951 0.000 0.892 134 L HN -0.193 7.852 8.230 -0.263 0.028 0.431 135 C N -2.465 116.795 119.300 -0.067 0.000 2.485 135 C HA 0.037 4.495 4.460 -0.003 0.000 0.278 135 C C 1.154 176.192 174.990 0.079 0.000 1.356 135 C CA 0.765 59.802 59.018 0.032 0.000 1.747 135 C CB 0.835 28.660 27.740 0.143 0.000 2.001 135 C HN -0.224 7.884 8.230 -0.066 0.082 0.501 136 G N -0.639 108.231 108.800 0.116 0.000 2.176 136 G HA2 -0.424 3.616 3.960 0.133 0.000 0.253 136 G HA3 -0.424 3.594 3.960 0.098 0.000 0.253 136 G C -1.052 174.064 174.900 0.360 0.000 0.979 136 G CA 0.215 45.412 45.100 0.161 0.000 0.641 136 G HN 0.475 8.715 8.290 0.098 0.109 0.530 137 R N 0.463 121.164 120.500 0.336 0.000 2.486 137 R HA 0.258 4.850 4.340 0.420 0.000 0.286 137 R C -0.802 175.567 176.300 0.116 0.000 0.999 137 R CA -1.939 54.354 56.100 0.322 0.000 0.993 137 R CB 1.567 31.998 30.300 0.218 0.000 1.084 137 R HN -0.402 7.909 8.270 0.248 0.108 0.487 138 E N 2.259 122.202 120.200 -0.429 0.000 2.442 138 E HA -0.021 3.618 4.350 -1.438 -0.152 0.262 138 E C 0.090 176.436 176.600 -0.423 0.000 1.004 138 E CA 0.246 56.051 56.400 -0.992 0.000 0.928 138 E CB 0.275 29.220 29.700 -1.258 0.000 0.937 138 E HN 0.372 8.521 8.360 -0.352 0.000 0.446 139 V N -1.243 118.355 119.914 -0.527 0.000 2.288 139 V HA 0.298 4.233 4.120 -0.309 0.000 0.266 139 V C -0.501 175.467 176.094 -0.210 0.000 1.048 139 V CA -1.119 60.939 62.300 -0.403 0.000 0.842 139 V CB 0.113 31.636 31.823 -0.500 0.000 1.064 139 V HN 0.223 7.898 8.190 -0.654 0.122 0.472 140 L N 4.581 125.750 121.223 -0.090 0.000 2.083 140 L HA -0.170 4.100 4.340 -0.116 0.000 0.209 140 L C 0.794 177.630 176.870 -0.057 0.000 1.083 140 L CA 1.377 56.170 54.840 -0.079 0.000 0.752 140 L CB 0.084 42.115 42.059 -0.046 0.000 0.899 140 L HN 0.354 8.586 8.230 0.003 0.000 0.433 141 R N -1.789 118.695 120.500 -0.027 0.000 2.549 141 R HA 0.090 4.414 4.340 -0.026 0.000 0.267 141 R C -1.087 175.187 176.300 -0.044 0.000 1.045 141 R CA -1.239 54.848 56.100 -0.022 0.000 1.115 141 R CB 1.386 31.689 30.300 0.005 0.000 1.121 141 R HN -0.669 7.596 8.270 0.013 0.013 0.543 142 Q N 0.310 120.091 119.800 -0.032 0.000 2.257 142 Q HA -0.207 4.109 4.340 -0.040 0.000 0.273 142 Q C -0.627 175.355 176.000 -0.029 0.000 1.153 142 Q CA 0.718 56.503 55.803 -0.030 0.000 0.922 142 Q CB -0.235 28.495 28.738 -0.012 0.000 1.242 142 Q HN 0.282 8.538 8.270 -0.022 0.000 0.409 143 A N 5.244 128.035 122.820 -0.049 0.000 2.511 143 A HA -0.029 4.396 4.320 -0.053 -0.137 0.242 143 A C -1.369 176.233 177.584 0.029 0.000 1.069 143 A CA 0.426 52.439 52.037 -0.039 0.000 0.763 143 A CB 0.801 19.757 19.000 -0.072 0.000 1.001 143 A HN 0.378 8.489 8.150 -0.065 0.000 0.498 144 L N 3.130 124.395 121.223 0.069 0.000 2.295 144 L HA 0.169 4.582 4.340 0.123 0.000 0.285 144 L C -1.228 175.808 176.870 0.278 0.000 1.035 144 L CA -0.413 54.518 54.840 0.151 0.000 0.806 144 L CB 1.560 43.692 42.059 0.120 0.000 1.214 144 L HN 0.417 8.676 8.230 0.049 0.000 0.426 145 R N 3.783 124.415 120.500 0.219 0.000 2.275 145 R HA 0.481 5.110 4.340 0.209 -0.163 0.326 145 R C -0.999 175.330 176.300 0.048 0.000 0.973 145 R CA -2.805 53.391 56.100 0.160 0.000 0.854 145 R CB 0.785 31.140 30.300 0.091 0.000 1.156 145 R HN 0.412 8.635 8.270 0.165 0.145 0.487 146 C N 7.277 126.496 119.300 -0.136 0.000 2.428 146 C HA 0.175 4.556 4.460 -0.255 -0.074 0.362 146 C C 0.449 175.315 174.990 -0.206 0.000 1.114 146 C CA -1.496 57.307 59.018 -0.360 0.000 1.473 146 C CB -1.040 26.184 27.740 -0.861 0.000 2.003 146 C HN 0.283 8.450 8.230 -0.105 0.000 0.526 147 A N 9.588 132.347 122.820 -0.101 0.000 2.076 147 A HA -0.273 4.016 4.320 -0.051 0.000 0.220 147 A C 1.077 178.618 177.584 -0.071 0.000 1.160 147 A CA 2.607 54.606 52.037 -0.063 0.000 0.653 147 A CB -0.168 18.814 19.000 -0.029 0.000 0.801 147 A HN 0.326 8.421 8.150 -0.072 0.011 0.455 148 N N -2.806 115.842 118.700 -0.086 0.000 2.381 148 N HA -0.154 4.554 4.740 -0.053 0.000 0.182 148 N C 0.343 175.810 175.510 -0.072 0.000 1.025 148 N CA 1.885 54.894 53.050 -0.068 0.000 0.888 148 N CB 0.172 38.621 38.487 -0.062 0.000 0.965 148 N HN -0.024 8.248 8.380 -0.105 0.046 0.438 149 C N -7.302 111.932 119.300 -0.110 0.000 4.455 149 C HA 0.095 4.509 4.460 -0.076 0.000 0.439 149 C C 0.212 175.095 174.990 -0.179 0.000 0.959 149 C CA 0.930 59.881 59.018 -0.112 0.000 2.314 149 C CB 1.104 28.798 27.740 -0.078 0.000 2.819 149 C HN -0.310 7.793 8.230 -0.152 0.035 0.375 150 K N 1.285 121.471 120.400 -0.356 0.000 3.237 150 K HA -0.053 4.017 4.320 -0.416 0.000 0.182 150 K C -1.430 174.940 176.600 -0.382 0.000 1.145 150 K CA 1.404 57.322 56.287 -0.616 0.000 1.470 150 K CB 0.908 32.592 32.500 -1.360 0.000 2.031 150 K HN 0.108 8.130 8.250 -0.380 0.000 0.521 151 F N -9.500 110.416 119.950 -0.057 0.000 2.706 151 F HA 0.338 4.915 4.527 0.001 -0.048 0.328 151 F C -1.383 174.439 175.800 0.037 0.000 1.123 151 F CA -3.236 54.764 58.000 0.000 0.000 0.978 151 F CB 2.099 41.111 39.000 0.021 0.000 1.404 151 F HN -0.745 6.651 8.300 -1.507 0.000 0.497 152 T N 2.762 117.524 114.554 0.347 0.000 2.910 152 T HA 0.464 5.084 4.350 0.251 -0.119 0.323 152 T C -0.323 174.481 174.700 0.172 0.000 1.091 152 T CA -1.313 60.922 62.100 0.226 0.000 0.960 152 T CB -0.629 68.314 68.868 0.124 0.000 1.024 152 T HN 0.309 9.085 8.240 0.299 -0.357 0.509 153 C N 7.130 126.564 119.300 0.223 0.000 2.486 153 C HA 0.567 4.993 4.460 -0.056 0.000 0.348 153 C C -0.903 174.085 174.990 -0.004 0.000 1.203 153 C CA -4.055 55.000 59.018 0.061 0.000 1.911 153 C CB 3.060 30.880 27.740 0.133 0.000 2.340 153 C HN 0.616 9.071 8.230 0.375 0.000 0.511 154 H N 2.168 121.216 119.070 -0.036 0.000 2.948 154 H HA -0.110 4.416 4.556 -0.050 0.000 0.351 154 H C 1.485 176.769 175.328 -0.073 0.000 1.079 154 H CA 2.077 58.092 56.048 -0.055 0.000 1.407 154 H CB 0.421 30.142 29.762 -0.068 0.000 1.373 154 H HN -0.119 8.169 8.280 0.014 0.000 0.605 155 S N 2.062 117.790 115.700 0.048 0.000 2.365 155 S HA -0.381 4.028 4.470 -0.102 0.000 0.225 155 S C 2.079 176.648 174.600 -0.053 0.000 1.039 155 S CA 4.278 62.453 58.200 -0.041 0.000 1.033 155 S CB -0.023 63.159 63.200 -0.030 0.000 0.887 155 S HN 0.312 8.660 8.310 0.063 0.000 0.447 156 E N 2.078 122.273 120.200 -0.009 0.000 2.085 156 E HA -0.290 4.032 4.350 -0.047 0.000 0.194 156 E C 1.865 178.442 176.600 -0.039 0.000 0.994 156 E CA 3.151 59.528 56.400 -0.037 0.000 0.801 156 E CB -0.907 28.756 29.700 -0.061 0.000 0.743 156 E HN 0.233 8.616 8.360 0.033 -0.003 0.453 157 C N -2.851 116.448 119.300 -0.002 0.000 2.432 157 C HA -0.135 4.312 4.460 -0.023 0.000 0.282 157 C C 2.370 177.363 174.990 0.004 0.000 1.388 157 C CA 2.464 61.484 59.018 0.003 0.000 1.777 157 C CB -1.846 25.931 27.740 0.061 0.000 1.882 157 C HN 0.366 8.531 8.230 0.068 0.105 0.520 158 R N -0.117 120.343 120.500 -0.066 0.000 2.170 158 R HA -0.337 3.967 4.340 -0.060 0.000 0.242 158 R C 2.518 178.798 176.300 -0.033 0.000 1.145 158 R CA 3.277 59.280 56.100 -0.161 0.000 0.984 158 R CB -0.581 29.404 30.300 -0.526 0.000 0.869 158 R HN -0.396 7.673 8.270 -0.086 0.149 0.455 159 S N -0.205 115.479 115.700 -0.027 0.000 2.387 159 S HA -0.294 4.182 4.470 0.009 0.000 0.230 159 S C 0.949 175.579 174.600 0.050 0.000 1.035 159 S CA 3.206 61.411 58.200 0.008 0.000 1.014 159 S CB -0.164 63.031 63.200 -0.008 0.000 0.836 159 S HN -0.584 7.668 8.310 -0.048 0.030 0.466 160 L N -2.496 118.762 121.223 0.058 0.000 2.633 160 L HA -0.177 4.199 4.340 0.060 0.000 0.235 160 L C -0.174 176.778 176.870 0.137 0.000 1.163 160 L CA 0.347 55.233 54.840 0.078 0.000 0.859 160 L CB -0.028 42.065 42.059 0.057 0.000 0.973 160 L HN -0.677 7.462 8.230 0.040 0.114 0.451 161 I N 0.099 120.784 120.570 0.192 0.000 2.287 161 I HA -0.103 4.218 4.170 0.251 0.000 0.290 161 I C -0.889 175.363 176.117 0.225 0.000 1.069 161 I CA -1.038 60.421 61.300 0.266 0.000 1.237 161 I CB -0.755 37.489 38.000 0.407 0.000 1.418 161 I HN -0.524 7.597 8.210 0.170 0.191 0.481 162 Q N 6.772 126.672 119.800 0.167 0.000 2.220 162 Q HA 0.017 4.431 4.340 0.122 0.000 0.205 162 Q C -0.504 175.559 176.000 0.105 0.000 0.865 162 Q CA -0.554 55.321 55.803 0.121 0.000 0.960 162 Q CB 0.383 29.171 28.738 0.084 0.000 1.097 162 Q HN 0.194 8.557 8.270 0.156 0.000 0.493 163 L N -3.809 117.499 121.223 0.141 0.000 2.441 163 L HA 0.463 4.825 4.340 0.036 0.000 0.270 163 L C -1.294 175.623 176.870 0.078 0.000 0.973 163 L CA -1.265 53.627 54.840 0.086 0.000 0.842 163 L CB 2.004 44.109 42.059 0.077 0.000 1.239 163 L HN -0.685 7.595 8.230 0.210 0.075 0.406 164 D N 2.973 123.277 120.400 -0.161 0.000 2.312 164 D HA -0.075 3.687 4.640 -1.462 0.000 0.244 164 D C 0.423 176.375 176.300 -0.580 0.000 1.328 164 D CA 0.390 53.995 54.000 -0.659 0.000 0.965 164 D CB 0.763 41.296 40.800 -0.446 0.000 1.140 164 D HN 0.102 8.407 8.370 -0.108 0.000 0.523 165 C N -1.108 117.775 119.300 -0.696 0.000 2.419 165 C HA -0.175 4.276 4.460 -0.014 0.000 0.398 165 C C 1.411 176.338 174.990 -0.104 0.000 1.498 165 C CA 0.228 59.112 59.018 -0.223 0.000 1.494 165 C CB -1.805 25.830 27.740 -0.175 0.000 2.485 165 C HN 0.361 8.073 8.230 -0.863 0.000 0.608 166 R N 0.000 120.479 120.500 -0.035 0.000 0.000 166 R HA 0.000 4.324 4.340 -0.026 0.000 0.000 166 R CA 0.000 56.083 56.100 -0.029 0.000 0.000 166 R CB 0.000 30.288 30.300 -0.020 0.000 0.000 166 R HN 0.000 8.273 8.270 0.005 0.000 0.000