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 1mdy_1_B DATA FIRST_RESID 105 DATA SEQUENCE TTNADRRKAA TMRERRRLSK VNEAFETLKR STSSNPNQRL PKVEILRNAI DATA SEQUENCE RYIEGLQALL RD 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 105 T HA 0.000 4.350 4.350 0.000 0.000 0.228 105 T C 0.000 174.700 174.700 0.000 0.000 1.109 105 T CA 0.000 62.100 62.100 0.000 0.000 1.349 105 T CB 0.000 68.868 68.868 0.000 0.000 0.612 106 T N 2.069 116.623 114.554 0.000 0.000 2.788 106 T HA 0.004 4.354 4.350 -0.000 0.000 0.268 106 T C 1.338 176.039 174.700 0.001 0.000 1.044 106 T CA 1.697 63.797 62.100 0.000 0.000 1.139 106 T CB -0.633 68.236 68.868 0.000 0.000 0.867 106 T HN 0.584 8.824 8.240 0.000 0.000 0.454 107 N N 1.030 119.730 118.700 0.001 0.000 2.535 107 N HA 0.274 5.014 4.740 -0.000 0.000 0.203 107 N C 1.377 176.888 175.510 0.001 0.000 1.301 107 N CA -0.036 53.014 53.050 0.001 0.000 0.859 107 N CB 0.066 38.553 38.487 0.001 0.000 1.055 107 N HN 0.364 8.744 8.380 0.000 0.000 0.457 108 A N 0.834 123.654 122.820 0.000 0.000 1.909 108 A HA 0.006 4.326 4.320 -0.000 0.000 0.209 108 A C 1.687 179.272 177.584 0.001 0.000 1.247 108 A CA 0.640 52.677 52.037 0.000 0.000 0.660 108 A CB 0.188 19.188 19.000 0.000 0.000 0.910 108 A HN 0.166 8.316 8.150 0.000 0.000 0.465 109 D N -0.743 119.658 120.400 0.001 0.000 2.333 109 D HA -0.022 4.618 4.640 -0.000 0.000 0.208 109 D C 1.763 178.064 176.300 0.001 0.000 0.984 109 D CA 0.105 54.105 54.000 0.001 0.000 0.873 109 D CB -0.072 40.728 40.800 0.001 0.000 0.935 109 D HN 0.208 8.578 8.370 0.000 0.000 0.521 110 R N 1.063 121.563 120.500 0.001 0.000 2.241 110 R HA -0.025 4.315 4.340 -0.000 0.000 0.224 110 R C 1.834 178.135 176.300 0.001 0.000 1.101 110 R CA 0.542 56.643 56.100 0.001 0.000 0.995 110 R CB 0.181 30.482 30.300 0.001 0.000 0.870 110 R HN 0.086 8.356 8.270 0.000 0.000 0.463 111 R N -0.375 120.126 120.500 0.001 0.000 2.142 111 R HA 0.010 4.350 4.340 -0.000 0.000 0.204 111 R C 1.990 178.291 176.300 0.001 0.000 1.059 111 R CA 0.463 56.563 56.100 0.001 0.000 1.055 111 R CB -0.129 30.171 30.300 0.001 0.000 0.976 111 R HN 0.044 8.314 8.270 0.000 0.000 0.483 112 K N 0.718 121.119 120.400 0.001 0.000 2.280 112 K HA -0.049 4.271 4.320 -0.000 0.000 0.202 112 K C 1.656 178.256 176.600 0.001 0.000 1.047 112 K CA 1.310 57.598 56.287 0.001 0.000 0.942 112 K CB 0.109 32.609 32.500 0.001 0.000 0.739 112 K HN 0.101 8.351 8.250 0.000 0.000 0.457 113 A N 0.479 123.299 122.820 0.001 0.000 1.887 113 A HA 0.184 4.504 4.320 -0.000 0.000 0.212 113 A C 2.250 179.835 177.584 0.002 0.000 1.198 113 A CA 0.894 52.932 52.037 0.002 0.000 0.628 113 A CB -0.538 18.463 19.000 0.001 0.000 0.847 113 A HN 0.365 8.515 8.150 0.000 0.000 0.449 114 A N -0.703 122.119 122.820 0.002 0.000 1.930 114 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 114 A C 2.227 179.813 177.584 0.003 0.000 1.175 114 A CA 2.246 54.284 52.037 0.003 0.000 0.627 114 A CB -1.097 17.905 19.000 0.002 0.000 0.815 114 A HN 0.395 8.545 8.150 0.000 0.000 0.443 115 T N -0.589 113.967 114.554 0.002 0.000 2.857 115 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 115 T C 1.893 176.595 174.700 0.003 0.000 1.048 115 T CA 1.696 63.797 62.100 0.002 0.000 1.139 115 T CB -0.214 68.655 68.868 0.002 0.000 0.874 115 T HN 0.410 8.650 8.240 0.000 0.000 0.455 116 M N 1.425 121.026 119.600 0.002 0.000 2.117 116 M HA 0.012 4.492 4.480 -0.000 0.000 0.262 116 M C 2.088 178.390 176.300 0.003 0.000 1.065 116 M CA 1.520 56.821 55.300 0.003 0.000 1.114 116 M CB -0.250 32.352 32.600 0.002 0.000 1.361 116 M HN 0.013 8.303 8.290 0.000 0.000 0.408 117 R N -0.668 119.834 120.500 0.004 0.000 2.062 117 R HA -0.140 4.200 4.340 -0.000 0.000 0.229 117 R C 2.157 178.461 176.300 0.006 0.000 1.128 117 R CA 1.590 57.693 56.100 0.005 0.000 0.960 117 R CB -0.723 29.579 30.300 0.004 0.000 0.855 117 R HN 0.449 8.719 8.270 0.000 0.000 0.432 118 E N 1.748 121.952 120.200 0.006 0.000 2.097 118 E HA -0.239 4.111 4.350 -0.000 0.000 0.196 118 E C 1.981 178.586 176.600 0.009 0.000 1.000 118 E CA 1.591 57.995 56.400 0.008 0.000 0.804 118 E CB -0.163 29.541 29.700 0.007 0.000 0.740 118 E HN 0.196 8.556 8.360 0.000 0.000 0.454 119 R N 0.338 120.842 120.500 0.007 0.000 2.127 119 R HA -0.186 4.154 4.340 -0.000 0.000 0.228 119 R C 2.459 178.764 176.300 0.009 0.000 1.125 119 R CA 2.129 58.233 56.100 0.006 0.000 0.904 119 R CB -0.414 29.888 30.300 0.004 0.000 0.831 119 R HN 0.157 8.427 8.270 0.000 0.000 0.431 120 R N -0.073 120.432 120.500 0.008 0.000 2.170 120 R HA -0.152 4.188 4.340 -0.000 0.000 0.242 120 R C 2.591 178.899 176.300 0.012 0.000 1.145 120 R CA 1.552 57.658 56.100 0.009 0.000 0.984 120 R CB -0.387 29.918 30.300 0.007 0.000 0.869 120 R HN 0.368 8.638 8.270 0.000 0.000 0.455 121 R N 0.899 121.406 120.500 0.012 0.000 2.075 121 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 121 R C 2.186 178.500 176.300 0.022 0.000 1.126 121 R CA 0.950 57.059 56.100 0.015 0.000 0.963 121 R CB -0.259 30.049 30.300 0.013 0.000 0.858 121 R HN 0.203 8.473 8.270 0.000 0.000 0.435 122 L N 0.968 122.204 121.223 0.023 0.000 2.131 122 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 122 L C 2.100 178.993 176.870 0.037 0.000 1.092 122 L CA 2.006 56.864 54.840 0.031 0.000 0.759 122 L CB -0.971 41.100 42.059 0.021 0.000 0.903 122 L HN 0.230 8.460 8.230 0.000 0.000 0.435 123 S N -0.501 115.215 115.700 0.027 0.000 2.419 123 S HA -0.148 4.322 4.470 -0.000 0.000 0.233 123 S C 1.859 176.481 174.600 0.036 0.000 1.016 123 S CA 0.884 59.100 58.200 0.028 0.000 0.974 123 S CB -0.025 63.186 63.200 0.018 0.000 0.786 123 S HN 0.442 8.752 8.310 0.000 0.000 0.492 124 K N 0.744 121.163 120.400 0.033 0.000 2.167 124 K HA 0.107 4.427 4.320 -0.000 0.000 0.203 124 K C 2.081 178.708 176.600 0.046 0.000 1.052 124 K CA 0.855 57.160 56.287 0.030 0.000 0.956 124 K CB -0.751 31.760 32.500 0.018 0.000 0.735 124 K HN 0.338 8.588 8.250 0.000 0.000 0.451 125 V N 2.207 122.163 119.914 0.070 0.000 2.427 125 V HA -0.211 3.908 4.120 -0.000 0.000 0.248 125 V C 1.740 177.970 176.094 0.228 0.000 1.051 125 V CA 1.611 63.983 62.300 0.121 0.000 1.048 125 V CB -0.597 31.314 31.823 0.148 0.000 0.666 125 V HN 0.260 8.450 8.190 0.000 0.000 0.456 126 N N 0.144 118.948 118.700 0.174 0.000 2.142 126 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 126 N C 1.877 177.477 175.510 0.151 0.000 1.023 126 N CA 1.202 54.357 53.050 0.176 0.000 0.852 126 N CB -0.210 38.321 38.487 0.073 0.000 0.998 126 N HN 0.529 8.909 8.380 0.000 0.000 0.424 127 E N 0.082 120.335 120.200 0.088 0.000 2.110 127 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 127 E C 1.772 178.402 176.600 0.050 0.000 0.988 127 E CA 1.017 57.450 56.400 0.056 0.000 0.804 127 E CB -0.056 29.662 29.700 0.030 0.000 0.745 127 E HN 0.391 8.751 8.360 0.000 0.000 0.458 128 A N 0.210 123.054 122.820 0.040 0.000 1.930 128 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 128 A C 1.823 179.381 177.584 -0.042 0.000 1.175 128 A CA 0.944 52.964 52.037 -0.029 0.000 0.627 128 A CB -0.591 18.359 19.000 -0.084 0.000 0.815 128 A HN 0.216 8.366 8.150 0.000 0.000 0.443 129 F N 0.047 119.987 119.950 -0.017 0.000 2.186 129 F HA -0.075 4.452 4.527 0.000 0.000 0.299 129 F C 2.486 178.273 175.800 -0.023 0.000 1.090 129 F CA 1.598 59.587 58.000 -0.019 0.000 1.307 129 F CB 0.041 39.032 39.000 -0.014 0.000 1.019 129 F HN 0.208 8.508 8.300 0.000 0.000 0.489 130 E N -0.314 119.986 120.200 0.167 0.000 2.150 130 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 130 E C 2.109 178.733 176.600 0.038 0.000 0.985 130 E CA 1.378 57.829 56.400 0.085 0.000 0.814 130 E CB -0.140 29.594 29.700 0.057 0.000 0.752 130 E HN 0.294 8.654 8.360 0.000 0.000 0.466 131 T N 1.517 116.081 114.554 0.017 0.000 2.770 131 T HA -0.113 4.237 4.350 -0.000 0.000 0.258 131 T C 1.847 176.522 174.700 -0.041 0.000 1.039 131 T CA 0.794 62.884 62.100 -0.017 0.000 1.143 131 T CB -0.304 68.547 68.868 -0.028 0.000 0.866 131 T HN 0.078 8.318 8.240 0.000 0.000 0.428 132 L N 1.660 122.849 121.223 -0.055 0.000 2.081 132 L HA -0.065 4.275 4.340 -0.000 0.000 0.212 132 L C 2.247 179.077 176.870 -0.068 0.000 1.080 132 L CA 1.877 56.665 54.840 -0.088 0.000 0.754 132 L CB -0.570 41.410 42.059 -0.132 0.000 0.893 132 L HN 0.110 8.340 8.230 0.000 0.000 0.433 133 K N -0.660 119.737 120.400 -0.006 0.000 2.001 133 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 133 K C 2.217 178.799 176.600 -0.031 0.000 1.048 133 K CA 1.452 57.742 56.287 0.006 0.000 0.932 133 K CB -0.155 32.377 32.500 0.054 0.000 0.715 133 K HN 0.260 8.510 8.250 0.000 0.000 0.437 134 R N 0.134 120.619 120.500 -0.025 0.000 2.261 134 R HA -0.100 4.240 4.340 -0.000 0.000 0.236 134 R C 1.915 178.179 176.300 -0.061 0.000 1.141 134 R CA 1.626 57.707 56.100 -0.031 0.000 1.001 134 R CB -0.093 30.194 30.300 -0.021 0.000 0.866 134 R HN 0.310 8.580 8.270 0.000 0.000 0.468 135 S N -2.080 113.554 115.700 -0.110 0.000 2.559 135 S HA 0.031 4.501 4.470 -0.000 0.000 0.226 135 S C 1.298 175.664 174.600 -0.390 0.000 1.000 135 S CA 0.183 58.273 58.200 -0.184 0.000 0.948 135 S CB 0.814 63.912 63.200 -0.170 0.000 0.870 135 S HN 0.272 8.582 8.310 0.000 0.000 0.497 136 T N -2.320 112.036 114.554 -0.330 0.000 2.975 136 T HA 0.364 4.714 4.350 -0.000 0.000 0.257 136 T C 0.552 175.187 174.700 -0.109 0.000 1.003 136 T CA -0.174 61.657 62.100 -0.448 0.000 0.932 136 T CB 0.220 68.919 68.868 -0.281 0.000 1.087 136 T HN 0.149 8.389 8.240 0.000 0.000 0.512 137 S N 1.834 117.504 115.700 -0.050 0.000 2.610 137 S HA 0.449 4.919 4.470 -0.000 0.000 0.273 137 S C 1.508 176.138 174.600 0.050 0.000 1.274 137 S CA -0.118 58.094 58.200 0.020 0.000 1.023 137 S CB 1.390 64.597 63.200 0.011 0.000 0.962 137 S HN 0.558 8.868 8.310 0.000 0.000 0.523 138 S N 2.023 117.758 115.700 0.058 0.000 2.428 138 S HA -0.015 4.455 4.470 -0.000 0.000 0.230 138 S C 0.372 174.994 174.600 0.037 0.000 1.014 138 S CA 0.662 58.896 58.200 0.057 0.000 0.957 138 S CB -0.337 62.892 63.200 0.048 0.000 0.784 138 S HN 0.732 9.042 8.310 0.000 0.000 0.499 139 N N 0.484 119.201 118.700 0.028 0.000 2.655 139 N HA 0.413 5.153 4.740 -0.000 0.000 0.277 139 N C -3.003 172.515 175.510 0.014 0.000 1.177 139 N CA -1.465 51.596 53.050 0.019 0.000 0.882 139 N CB 1.634 40.131 38.487 0.017 0.000 1.481 139 N HN -0.210 8.170 8.380 0.000 0.000 0.547 140 P HA 0.076 4.496 4.420 0.000 0.000 0.221 140 P C -0.093 177.211 177.300 0.007 0.000 1.150 140 P CA 0.903 64.007 63.100 0.006 0.000 0.800 140 P CB 0.141 31.841 31.700 0.001 0.000 0.787 141 N N -0.889 117.815 118.700 0.006 0.000 2.501 141 N HA -0.044 4.696 4.740 -0.000 0.000 0.195 141 N C 0.557 176.070 175.510 0.004 0.000 1.213 141 N CA 0.089 53.142 53.050 0.005 0.000 0.864 141 N CB -0.331 38.158 38.487 0.004 0.000 0.999 141 N HN 0.278 8.658 8.380 0.000 0.000 0.454 142 Q N 1.560 121.364 119.800 0.005 0.000 2.331 142 Q HA 0.150 4.490 4.340 -0.000 0.000 0.257 142 Q C -0.473 175.528 176.000 0.001 0.000 0.957 142 Q CA -0.887 54.918 55.803 0.004 0.000 0.923 142 Q CB 0.658 29.401 28.738 0.007 0.000 1.212 142 Q HN 0.005 8.275 8.270 0.000 0.000 0.443 143 R N 3.986 124.484 120.500 -0.004 0.000 2.488 143 R HA 0.016 4.356 4.340 -0.000 0.000 0.317 143 R C -1.403 174.889 176.300 -0.013 0.000 0.941 143 R CA 0.425 56.519 56.100 -0.010 0.000 1.076 143 R CB -0.405 29.887 30.300 -0.013 0.000 0.917 143 R HN 0.522 8.792 8.270 0.000 0.000 0.407 144 L N 7.503 128.716 121.223 -0.017 0.000 2.362 144 L HA 0.540 4.880 4.340 -0.000 0.000 0.271 144 L C -2.201 174.641 176.870 -0.047 0.000 1.002 144 L CA -2.287 52.542 54.840 -0.018 0.000 0.818 144 L CB 2.261 44.322 42.059 0.003 0.000 1.298 144 L HN 0.516 8.746 8.230 0.000 0.000 0.420 145 P HA 0.241 4.661 4.420 0.000 0.000 0.276 145 P C 0.026 177.255 177.300 -0.119 0.000 1.235 145 P CA -0.296 62.753 63.100 -0.085 0.000 0.772 145 P CB 0.628 32.297 31.700 -0.051 0.000 0.871 146 K N 1.560 121.799 120.400 -0.268 0.000 2.107 146 K HA -0.175 4.145 4.320 -0.000 0.000 0.211 146 K C 1.640 178.193 176.600 -0.079 0.000 1.049 146 K CA 1.412 57.399 56.287 -0.499 0.000 0.927 146 K CB -0.708 31.257 32.500 -0.891 0.000 0.714 146 K HN 0.232 8.482 8.250 0.000 0.000 0.452 147 V N 1.357 121.249 119.914 -0.038 0.000 2.667 147 V HA -0.159 3.961 4.120 -0.000 0.000 0.252 147 V C 1.942 178.073 176.094 0.062 0.000 1.065 147 V CA 1.656 63.984 62.300 0.047 0.000 1.083 147 V CB -0.135 31.700 31.823 0.020 0.000 0.692 147 V HN 0.245 8.435 8.190 0.000 0.000 0.468 148 E N 0.263 120.485 120.200 0.037 0.000 2.072 148 E HA -0.082 4.268 4.350 -0.000 0.000 0.190 148 E C 2.093 178.737 176.600 0.072 0.000 0.982 148 E CA 1.598 58.024 56.400 0.043 0.000 0.803 148 E CB -0.255 29.459 29.700 0.022 0.000 0.755 148 E HN 0.672 9.032 8.360 0.000 0.000 0.453 149 I N 0.954 121.587 120.570 0.104 0.000 2.208 149 I HA -0.291 3.878 4.170 -0.000 0.000 0.245 149 I C 2.438 178.642 176.117 0.145 0.000 1.097 149 I CA 0.901 62.290 61.300 0.147 0.000 1.363 149 I CB -0.386 37.779 38.000 0.274 0.000 1.051 149 I HN 0.058 8.268 8.210 0.000 0.000 0.413 150 L N 0.298 121.635 121.223 0.190 0.000 1.994 150 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 150 L C 2.857 179.772 176.870 0.074 0.000 1.071 150 L CA 1.562 56.476 54.840 0.124 0.000 0.745 150 L CB -0.651 41.497 42.059 0.148 0.000 0.892 150 L HN 0.172 8.402 8.230 0.000 0.000 0.431 151 R N -0.163 120.381 120.500 0.073 0.000 2.091 151 R HA -0.156 4.184 4.340 -0.000 0.000 0.238 151 R C 2.116 178.453 176.300 0.061 0.000 1.136 151 R CA 1.414 57.548 56.100 0.057 0.000 0.959 151 R CB -0.463 29.866 30.300 0.048 0.000 0.856 151 R HN 0.391 8.661 8.270 0.000 0.000 0.437 152 N N 0.530 119.270 118.700 0.066 0.000 2.223 152 N HA -0.129 4.611 4.740 -0.000 0.000 0.185 152 N C 1.537 177.103 175.510 0.093 0.000 1.016 152 N CA 1.512 54.608 53.050 0.077 0.000 0.863 152 N CB -0.171 38.354 38.487 0.064 0.000 0.983 152 N HN 0.256 8.636 8.380 0.000 0.000 0.429 153 A N 0.843 123.698 122.820 0.060 0.000 1.874 153 A HA 0.039 4.359 4.320 -0.000 0.000 0.214 153 A C 2.299 179.931 177.584 0.080 0.000 1.189 153 A CA 0.592 52.654 52.037 0.043 0.000 0.615 153 A CB -0.567 18.427 19.000 -0.009 0.000 0.830 153 A HN 0.190 8.340 8.150 0.000 0.000 0.443 154 I N -0.842 119.763 120.570 0.058 0.000 2.248 154 I HA -0.292 3.878 4.170 -0.000 0.000 0.248 154 I C 2.770 178.927 176.117 0.066 0.000 1.107 154 I CA 1.680 63.011 61.300 0.052 0.000 1.373 154 I CB -0.326 37.698 38.000 0.039 0.000 1.055 154 I HN 0.333 8.543 8.210 0.000 0.000 0.418 155 R N -0.073 120.475 120.500 0.080 0.000 2.062 155 R HA -0.199 4.141 4.340 -0.000 0.000 0.229 155 R C 2.518 178.876 176.300 0.098 0.000 1.128 155 R CA 1.499 57.642 56.100 0.073 0.000 0.960 155 R CB -0.399 29.942 30.300 0.069 0.000 0.855 155 R HN 0.260 8.530 8.270 0.000 0.000 0.432 156 Y N 1.041 121.344 120.300 0.005 0.000 2.256 156 Y HA -0.182 4.368 4.550 -0.000 0.000 0.288 156 Y C 1.820 177.721 175.900 0.000 0.000 1.155 156 Y CA 1.521 59.623 58.100 0.003 0.000 1.203 156 Y CB 0.028 38.490 38.460 0.004 0.000 0.980 156 Y HN 0.074 8.354 8.280 0.000 0.000 0.530 157 I N -0.780 119.917 120.570 0.211 0.000 2.339 157 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 157 I C 2.218 178.365 176.117 0.049 0.000 1.096 157 I CA 1.011 62.389 61.300 0.129 0.000 1.408 157 I CB -0.426 37.631 38.000 0.095 0.000 1.092 157 I HN 0.129 8.339 8.210 0.000 0.000 0.423 158 E N 1.009 121.231 120.200 0.038 0.000 2.147 158 E HA -0.236 4.114 4.350 -0.000 0.000 0.199 158 E C 2.178 178.771 176.600 -0.012 0.000 1.005 158 E CA 1.411 57.819 56.400 0.012 0.000 0.810 158 E CB -0.250 29.459 29.700 0.013 0.000 0.736 158 E HN 0.603 8.963 8.360 0.000 0.000 0.460 159 G N 0.464 109.242 108.800 -0.036 0.000 2.403 159 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.216 159 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.216 159 G C 1.418 176.263 174.900 -0.093 0.000 1.154 159 G CA 0.144 45.192 45.100 -0.085 0.000 0.784 159 G HN 0.067 8.357 8.290 0.000 0.000 0.538 160 L N 0.312 121.487 121.223 -0.081 0.000 2.093 160 L HA 0.034 4.374 4.340 -0.000 0.000 0.208 160 L C 2.875 179.729 176.870 -0.027 0.000 1.085 160 L CA 1.286 56.093 54.840 -0.055 0.000 0.755 160 L CB -1.197 40.856 42.059 -0.011 0.000 0.904 160 L HN 0.187 8.417 8.230 0.000 0.000 0.435 161 Q N -0.684 119.107 119.800 -0.014 0.000 2.170 161 Q HA -0.077 4.263 4.340 -0.000 0.000 0.203 161 Q C 2.346 178.338 176.000 -0.015 0.000 0.976 161 Q CA 1.559 57.357 55.803 -0.008 0.000 0.858 161 Q CB -0.376 28.361 28.738 -0.002 0.000 0.907 161 Q HN 0.498 8.768 8.270 0.000 0.000 0.433 162 A N -0.108 122.698 122.820 -0.023 0.000 1.908 162 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 162 A C 1.156 178.726 177.584 -0.024 0.000 1.181 162 A CA 1.122 53.144 52.037 -0.024 0.000 0.627 162 A CB -0.361 18.620 19.000 -0.032 0.000 0.818 162 A HN 0.313 8.463 8.150 0.000 0.000 0.445 163 L N -0.570 120.635 121.223 -0.030 0.000 2.855 163 L HA 0.350 4.690 4.340 -0.000 0.000 0.245 163 L C -0.102 176.758 176.870 -0.018 0.000 1.276 163 L CA 0.881 55.705 54.840 -0.027 0.000 1.118 163 L CB -0.457 41.580 42.059 -0.036 0.000 1.444 163 L HN 0.317 8.547 8.230 0.000 0.000 0.440 164 L N -0.761 120.454 121.223 -0.013 0.000 2.512 164 L HA 0.205 4.545 4.340 -0.000 0.000 0.291 164 L C 0.760 177.626 176.870 -0.007 0.000 1.360 164 L CA -0.020 54.815 54.840 -0.008 0.000 0.655 164 L CB 0.411 42.466 42.059 -0.006 0.000 0.968 164 L HN 0.022 8.252 8.230 0.000 0.000 0.517 165 R N -0.840 119.655 120.500 -0.007 0.000 2.556 165 R HA 0.265 4.605 4.340 -0.000 0.000 0.276 165 R C 0.223 176.520 176.300 -0.005 0.000 0.931 165 R CA 0.069 56.166 56.100 -0.006 0.000 1.061 165 R CB 0.513 30.809 30.300 -0.007 0.000 1.432 165 R HN 0.273 8.543 8.270 0.000 0.000 0.547 166 D N 0.000 120.396 120.400 -0.006 0.000 0.000 166 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 166 D CA 0.000 53.997 54.000 -0.005 0.000 0.000 166 D CB 0.000 40.797 40.800 -0.006 0.000 0.000 166 D HN 0.000 8.370 8.370 0.000 0.000 0.000