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 1zk6_1_A DATA FIRST_RESID 116 DATA SEQUENCE GKIRASHILV ADKKTAEEVE KKLKKGEKFE DLAKEYSTDS SASKGGDLGW DATA SEQUENCE FAKEGQMDET FSKAAFKLKT GEVSDPVKTQ YGYHIIKKTE E 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 116 G HA2 0.000 nan 3.960 nan 0.000 0.244 116 G HA3 0.000 4.043 3.960 0.139 0.000 0.244 116 G C 0.000 175.037 174.900 0.228 0.000 0.946 116 G CA 0.000 45.180 45.100 0.133 0.000 0.502 117 K N -1.666 118.885 120.400 0.252 0.000 2.480 117 K HA 0.744 5.444 4.320 0.429 -0.123 0.258 117 K C -1.334 175.430 176.600 0.273 0.000 0.990 117 K CA -0.746 55.738 56.287 0.329 0.000 0.857 117 K CB 3.793 36.486 32.500 0.322 0.000 1.384 117 K HN -0.057 8.305 8.250 0.186 0.000 0.446 118 I N -4.859 115.689 120.570 -0.036 0.000 3.191 118 I HA 0.484 4.510 4.170 -0.239 0.000 0.313 118 I C -2.938 172.624 176.117 -0.926 0.000 1.193 118 I CA -1.902 59.105 61.300 -0.487 0.000 0.968 118 I CB 4.258 41.733 38.000 -0.875 0.000 1.262 118 I HN 0.560 8.700 8.210 -0.116 0.000 0.456 119 R N -0.063 119.721 120.500 -1.194 0.000 2.670 119 R HA 0.682 4.690 4.340 -0.839 -0.171 0.289 119 R C -1.945 174.014 176.300 -0.568 0.000 0.965 119 R CA -1.735 53.748 56.100 -1.028 0.000 0.899 119 R CB 4.217 33.631 30.300 -1.476 0.000 1.173 119 R HN 0.466 7.998 8.270 -1.064 0.100 0.456 120 A N 4.267 126.959 122.820 -0.214 0.000 2.602 120 A HA 0.423 4.801 4.320 -0.150 -0.149 0.290 120 A C -2.878 174.763 177.584 0.096 0.000 1.114 120 A CA -0.736 51.282 52.037 -0.032 0.000 0.683 120 A CB 3.567 22.639 19.000 0.119 0.000 1.281 120 A HN 0.163 8.271 8.150 -0.069 0.000 0.416 121 S N -1.831 113.932 115.700 0.106 0.000 2.566 121 S HA 0.703 5.402 4.470 0.217 -0.099 0.298 121 S C -1.521 173.390 174.600 0.517 0.000 1.083 121 S CA -1.365 56.987 58.200 0.254 0.000 0.978 121 S CB 2.788 66.141 63.200 0.254 0.000 1.073 121 S HN 0.401 8.714 8.310 0.005 0.000 0.491 122 H N -0.665 118.706 119.070 0.502 0.000 2.960 122 H HA 0.984 6.135 4.556 0.766 -0.135 0.338 122 H C -2.092 173.423 175.328 0.313 0.000 1.261 122 H CA -2.702 53.682 56.048 0.560 0.000 1.136 122 H CB 3.893 34.010 29.762 0.591 0.000 1.875 122 H HN 0.723 9.233 8.280 0.599 0.129 0.550 123 I N -1.857 118.775 120.570 0.103 0.000 2.534 123 I HA 0.167 4.229 4.170 -0.181 0.000 0.288 123 I C -2.535 173.434 176.117 -0.248 0.000 1.077 123 I CA -0.770 60.428 61.300 -0.169 0.000 1.051 123 I CB 3.536 41.379 38.000 -0.261 0.000 1.234 123 I HN 0.466 8.849 8.210 0.288 0.000 0.425 124 L N 7.894 128.902 121.223 -0.357 0.000 2.385 124 L HA 0.869 5.164 4.340 -0.383 -0.184 0.273 124 L C -2.020 174.724 176.870 -0.209 0.000 0.990 124 L CA -2.073 52.521 54.840 -0.410 0.000 0.821 124 L CB 3.475 45.123 42.059 -0.686 0.000 1.279 124 L HN 0.365 8.405 8.230 -0.317 0.000 0.412 125 V N 0.910 120.751 119.914 -0.123 0.000 2.962 125 V HA 0.525 4.623 4.120 -0.037 0.000 0.313 125 V C -0.707 175.400 176.094 0.021 0.000 1.099 125 V CA -2.755 59.529 62.300 -0.027 0.000 0.971 125 V CB 3.380 35.213 31.823 0.016 0.000 1.028 125 V HN 0.564 8.677 8.190 -0.128 0.000 0.430 126 A N 1.943 124.780 122.820 0.029 0.000 2.015 126 A HA -0.191 4.161 4.320 0.053 0.000 0.219 126 A C -0.459 177.192 177.584 0.112 0.000 1.163 126 A CA 2.419 54.489 52.037 0.055 0.000 0.646 126 A CB 0.294 19.313 19.000 0.031 0.000 0.806 126 A HN 0.649 8.806 8.150 0.013 0.000 0.448 127 D N -7.180 113.277 120.400 0.095 0.000 2.655 127 D HA 0.080 4.847 4.640 0.212 0.000 0.229 127 D C -0.542 175.689 176.300 -0.116 0.000 1.229 127 D CA -1.173 52.864 54.000 0.063 0.000 0.807 127 D CB 2.865 43.675 40.800 0.016 0.000 1.514 127 D HN -0.909 7.470 8.370 0.056 0.025 0.444 128 K N 1.252 121.362 120.400 -0.484 0.000 2.211 128 K HA -0.340 3.605 4.320 -0.626 0.000 0.204 128 K C 0.940 177.371 176.600 -0.282 0.000 1.047 128 K CA 3.004 58.897 56.287 -0.657 0.000 0.935 128 K CB -0.076 31.794 32.500 -1.050 0.000 0.728 128 K HN 0.207 8.113 8.250 -0.573 0.000 0.452 129 K N -1.586 118.708 120.400 -0.177 0.000 2.152 129 K HA -0.158 4.101 4.320 -0.102 0.000 0.206 129 K C 2.661 179.226 176.600 -0.059 0.000 1.048 129 K CA 2.568 58.797 56.287 -0.097 0.000 0.933 129 K CB -0.926 31.537 32.500 -0.062 0.000 0.721 129 K HN 0.156 8.264 8.250 -0.174 0.038 0.447 130 T N 0.805 115.337 114.554 -0.037 0.000 2.857 130 T HA -0.187 4.198 4.350 0.059 0.000 0.266 130 T C 1.256 175.932 174.700 -0.040 0.000 1.048 130 T CA 3.726 65.838 62.100 0.019 0.000 1.139 130 T CB -0.268 68.640 68.868 0.066 0.000 0.874 130 T HN -0.638 7.560 8.240 -0.049 0.012 0.455 131 A N 1.349 124.127 122.820 -0.070 0.000 1.930 131 A HA -0.247 4.017 4.320 -0.093 0.000 0.217 131 A C 1.840 179.362 177.584 -0.103 0.000 1.175 131 A CA 3.096 55.084 52.037 -0.082 0.000 0.627 131 A CB -0.920 18.056 19.000 -0.040 0.000 0.815 131 A HN -0.427 7.588 8.150 -0.081 0.087 0.443 132 E N -2.153 117.985 120.200 -0.103 0.000 2.153 132 E HA -0.375 4.082 4.350 -0.074 -0.152 0.194 132 E C 2.494 179.036 176.600 -0.097 0.000 0.988 132 E CA 2.903 59.251 56.400 -0.088 0.000 0.811 132 E CB -0.045 29.607 29.700 -0.079 0.000 0.746 132 E HN 0.050 8.341 8.360 -0.115 0.000 0.466 133 E N -0.256 119.876 120.200 -0.114 0.000 2.072 133 E HA -0.224 4.068 4.350 -0.098 0.000 0.190 133 E C 2.112 178.540 176.600 -0.287 0.000 0.982 133 E CA 2.856 59.169 56.400 -0.145 0.000 0.803 133 E CB -0.390 29.267 29.700 -0.071 0.000 0.755 133 E HN -0.662 7.627 8.360 -0.099 0.013 0.453 134 V N 0.549 120.216 119.914 -0.411 0.000 2.343 134 V HA -0.544 3.184 4.120 -0.654 0.000 0.247 134 V C 1.948 177.907 176.094 -0.225 0.000 1.051 134 V CA 4.602 66.622 62.300 -0.468 0.000 1.036 134 V CB -0.379 31.172 31.823 -0.454 0.000 0.654 134 V HN -0.468 7.515 8.190 -0.346 0.000 0.451 135 E N -0.821 119.299 120.200 -0.134 0.000 2.118 135 E HA -0.496 3.837 4.350 -0.029 0.000 0.195 135 E C 2.441 179.006 176.600 -0.058 0.000 0.992 135 E CA 3.479 59.842 56.400 -0.061 0.000 0.804 135 E CB -0.370 29.308 29.700 -0.037 0.000 0.741 135 E HN 0.028 8.306 8.360 -0.137 0.000 0.458 136 K N -1.120 119.233 120.400 -0.078 0.000 2.062 136 K HA -0.248 4.050 4.320 -0.038 0.000 0.205 136 K C 2.476 179.039 176.600 -0.061 0.000 1.051 136 K CA 2.967 59.219 56.287 -0.058 0.000 0.941 136 K CB -0.038 32.430 32.500 -0.053 0.000 0.719 136 K HN -0.719 7.385 8.250 -0.101 0.086 0.440 137 K N -0.640 119.698 120.400 -0.104 0.000 2.103 137 K HA -0.269 4.020 4.320 -0.051 0.000 0.207 137 K C 2.436 179.005 176.600 -0.051 0.000 1.048 137 K CA 2.936 59.168 56.287 -0.091 0.000 0.930 137 K CB -0.302 32.089 32.500 -0.183 0.000 0.716 137 K HN 0.032 8.189 8.250 -0.156 0.000 0.444 138 L N -3.119 118.076 121.223 -0.047 0.000 2.131 138 L HA -0.201 4.315 4.340 0.026 -0.160 0.210 138 L C 1.706 178.584 176.870 0.013 0.000 1.092 138 L CA 2.226 57.071 54.840 0.009 0.000 0.759 138 L CB -0.132 41.954 42.059 0.045 0.000 0.903 138 L HN 0.079 8.261 8.230 -0.080 0.000 0.435 139 K N -3.290 117.109 120.400 -0.002 0.000 2.211 139 K HA -0.112 4.211 4.320 0.006 0.000 0.201 139 K C 1.861 178.461 176.600 0.000 0.000 1.052 139 K CA 0.811 57.098 56.287 0.000 0.000 0.973 139 K CB -0.190 32.307 32.500 -0.004 0.000 0.766 139 K HN -0.587 7.525 8.250 -0.015 0.129 0.466 140 K N -2.231 118.167 120.400 -0.004 0.000 2.097 140 K HA -0.188 4.132 4.320 0.000 0.000 0.206 140 K C 0.925 177.529 176.600 0.006 0.000 1.049 140 K CA 1.262 57.549 56.287 -0.000 0.000 0.933 140 K CB 0.633 33.132 32.500 -0.003 0.000 0.717 140 K HN -0.156 8.013 8.250 -0.012 0.074 0.442 141 G N -3.747 105.059 108.800 0.010 0.000 2.977 141 G HA2 -0.182 3.788 3.960 0.017 0.000 0.211 141 G HA3 -0.182 3.787 3.960 0.015 0.000 0.211 141 G C -0.936 173.979 174.900 0.024 0.000 0.994 141 G CA -0.378 44.732 45.100 0.016 0.000 0.795 141 G HN -0.526 7.769 8.290 0.008 0.000 0.518 142 E N 1.678 121.892 120.200 0.024 0.000 2.360 142 E HA 0.016 4.387 4.350 0.035 0.000 0.269 142 E C -0.561 176.067 176.600 0.047 0.000 1.022 142 E CA -0.047 56.372 56.400 0.033 0.000 0.887 142 E CB 1.201 30.921 29.700 0.033 0.000 0.990 142 E HN -0.560 7.809 8.360 0.016 0.000 0.426 143 K N 2.226 122.663 120.400 0.061 0.000 2.326 143 K HA -0.010 4.373 4.320 0.106 0.000 0.275 143 K C 1.026 177.703 176.600 0.129 0.000 1.018 143 K CA 0.110 56.455 56.287 0.096 0.000 0.962 143 K CB 0.683 33.234 32.500 0.085 0.000 0.953 143 K HN 0.419 8.700 8.250 0.052 0.000 0.475 144 F N 5.203 125.163 119.950 0.017 0.000 2.120 144 F HA -0.449 4.090 4.527 0.021 0.000 0.300 144 F C 1.652 177.479 175.800 0.045 0.000 1.095 144 F CA 4.326 62.341 58.000 0.026 0.000 1.249 144 F CB 0.245 39.258 39.000 0.023 0.000 0.995 144 F HN 0.577 9.057 8.300 0.300 0.000 0.480 145 E N -1.630 118.745 120.200 0.292 0.000 2.265 145 E HA -0.315 4.385 4.350 0.245 -0.202 0.196 145 E C 1.970 178.625 176.600 0.092 0.000 0.996 145 E CA 2.693 59.209 56.400 0.194 0.000 0.832 145 E CB -0.422 29.371 29.700 0.154 0.000 0.756 145 E HN 0.459 8.998 8.360 0.299 0.000 0.491 146 D N -0.939 119.501 120.400 0.067 0.000 2.338 146 D HA 0.017 4.682 4.640 0.042 0.000 0.208 146 D C 1.625 177.947 176.300 0.037 0.000 0.997 146 D CA 2.177 56.205 54.000 0.045 0.000 0.880 146 D CB 0.917 41.745 40.800 0.047 0.000 0.980 146 D HN -0.500 7.765 8.370 0.082 0.154 0.509 147 L N -0.265 120.965 121.223 0.012 0.000 2.141 147 L HA -0.337 4.111 4.340 0.181 0.000 0.209 147 L C 1.577 178.453 176.870 0.009 0.000 1.094 147 L CA 2.881 57.742 54.840 0.036 0.000 0.763 147 L CB -0.337 41.654 42.059 -0.113 0.000 0.908 147 L HN 0.117 8.346 8.230 -0.002 0.000 0.437 148 A N -1.740 121.018 122.820 -0.104 0.000 1.972 148 A HA -0.369 3.885 4.320 -0.110 0.000 0.219 148 A C 1.776 179.357 177.584 -0.005 0.000 1.169 148 A CA 3.265 55.258 52.037 -0.073 0.000 0.635 148 A CB -0.704 18.275 19.000 -0.035 0.000 0.810 148 A HN -0.004 8.059 8.150 -0.144 0.000 0.446 149 K N -4.586 115.819 120.400 0.008 0.000 2.486 149 K HA -0.150 4.169 4.320 -0.002 0.000 0.194 149 K C 0.482 177.064 176.600 -0.029 0.000 1.033 149 K CA 1.838 58.125 56.287 -0.001 0.000 1.004 149 K CB -0.201 32.303 32.500 0.007 0.000 0.798 149 K HN -0.544 7.590 8.250 0.013 0.123 0.495 150 E N -2.876 117.308 120.200 -0.027 0.000 2.421 150 E HA 0.016 4.256 4.350 -0.183 0.000 0.209 150 E C 0.479 176.857 176.600 -0.370 0.000 0.871 150 E CA 0.809 57.111 56.400 -0.163 0.000 1.064 150 E CB 1.260 30.898 29.700 -0.104 0.000 1.075 150 E HN -0.447 7.742 8.360 0.035 0.192 0.513 151 Y N -3.180 117.071 120.300 -0.083 0.000 2.585 151 Y HA 0.214 4.722 4.550 -0.071 0.000 0.272 151 Y C -0.671 175.170 175.900 -0.099 0.000 1.119 151 Y CA 0.572 58.618 58.100 -0.089 0.000 1.255 151 Y CB 2.397 40.794 38.460 -0.105 0.000 1.284 151 Y HN 0.008 8.377 8.280 0.150 0.000 0.499 152 S N -0.648 115.068 115.700 0.027 0.000 2.573 152 S HA -0.156 4.427 4.470 -0.071 -0.155 0.277 152 S C 0.983 175.553 174.600 -0.050 0.000 1.346 152 S CA 0.907 59.080 58.200 -0.045 0.000 1.034 152 S CB 0.790 63.954 63.200 -0.061 0.000 0.879 152 S HN -0.656 7.674 8.310 0.033 0.000 0.528 153 T N 1.314 115.825 114.554 -0.073 0.000 3.003 153 T HA 0.308 4.630 4.350 -0.047 0.000 0.261 153 T C -0.098 174.566 174.700 -0.059 0.000 1.003 153 T CA -0.674 61.390 62.100 -0.060 0.000 0.917 153 T CB 1.220 70.055 68.868 -0.055 0.000 1.084 153 T HN 0.512 8.686 8.240 -0.110 0.000 0.522 154 D N 2.539 122.897 120.400 -0.070 0.000 2.329 154 D HA 0.039 4.649 4.640 -0.050 0.000 0.246 154 D C 1.769 178.071 176.300 0.004 0.000 1.111 154 D CA -0.099 53.881 54.000 -0.035 0.000 0.941 154 D CB 2.013 42.811 40.800 -0.003 0.000 1.169 154 D HN -0.863 7.450 8.370 -0.096 0.000 0.441 155 S N 2.742 118.444 115.700 0.002 0.000 2.440 155 S HA -0.266 4.205 4.470 0.001 0.000 0.238 155 S C 1.361 175.978 174.600 0.028 0.000 1.010 155 S CA 2.856 61.059 58.200 0.006 0.000 0.972 155 S CB -0.251 62.945 63.200 -0.008 0.000 0.774 155 S HN 0.464 8.766 8.310 -0.014 0.000 0.501 156 S N 1.302 117.043 115.700 0.068 0.000 2.469 156 S HA -0.268 4.234 4.470 0.053 0.000 0.238 156 S C 1.307 175.963 174.600 0.093 0.000 0.998 156 S CA 2.341 60.598 58.200 0.094 0.000 0.957 156 S CB -0.019 63.295 63.200 0.191 0.000 0.764 156 S HN -0.289 8.340 8.310 0.093 -0.263 0.514 157 A N 2.706 125.565 122.820 0.065 0.000 1.892 157 A HA -0.287 4.154 4.320 0.048 -0.092 0.218 157 A C 2.207 179.812 177.584 0.034 0.000 1.188 157 A CA 2.878 54.939 52.037 0.040 0.000 0.631 157 A CB -0.807 18.197 19.000 0.008 0.000 0.822 157 A HN -0.073 8.065 8.150 0.055 0.045 0.447 158 S N -2.631 113.084 115.700 0.026 0.000 2.507 158 S HA -0.188 4.293 4.470 0.017 0.000 0.235 158 S C 1.143 175.761 174.600 0.031 0.000 0.988 158 S CA 2.114 60.327 58.200 0.022 0.000 0.944 158 S CB -0.049 63.159 63.200 0.014 0.000 0.762 158 S HN -0.091 8.232 8.310 0.022 0.000 0.526 159 K N -0.657 119.768 120.400 0.042 0.000 2.387 159 K HA 0.139 4.483 4.320 0.041 0.000 0.198 159 K C 0.025 176.665 176.600 0.066 0.000 1.022 159 K CA -0.559 55.757 56.287 0.048 0.000 1.128 159 K CB 0.234 32.761 32.500 0.045 0.000 0.853 159 K HN -0.600 7.506 8.250 0.047 0.173 0.523 160 G N -1.172 107.671 108.800 0.072 0.000 2.160 160 G HA2 -0.374 3.750 3.960 0.078 0.000 0.251 160 G HA3 -0.374 3.644 3.960 0.096 0.000 0.251 160 G C 0.036 175.028 174.900 0.154 0.000 1.008 160 G CA 0.408 45.566 45.100 0.096 0.000 0.724 160 G HN -0.029 8.124 8.290 0.059 0.172 0.514 161 G N -3.261 105.636 108.800 0.163 0.000 2.217 161 G HA2 -0.521 3.679 3.960 0.308 0.000 0.246 161 G HA3 -0.521 3.737 3.960 0.351 -0.087 0.246 161 G C -0.695 174.335 174.900 0.218 0.000 0.990 161 G CA -0.377 44.886 45.100 0.271 0.000 0.627 161 G HN 0.265 8.594 8.290 0.123 0.035 0.522 162 D N 0.466 120.943 120.400 0.130 0.000 2.472 162 D HA -0.245 4.588 4.640 0.078 -0.146 0.237 162 D C -0.372 175.932 176.300 0.006 0.000 1.141 162 D CA 1.413 55.453 54.000 0.067 0.000 0.875 162 D CB 0.446 41.274 40.800 0.046 0.000 1.192 162 D HN -0.760 7.613 8.370 0.124 0.072 0.450 163 L N 3.559 124.784 121.223 0.004 0.000 2.966 163 L HA 0.241 4.528 4.340 -0.088 0.000 0.262 163 L C 0.355 177.277 176.870 0.087 0.000 1.165 163 L CA -0.544 54.282 54.840 -0.024 0.000 0.978 163 L CB 0.982 42.985 42.059 -0.094 0.000 1.337 163 L HN -0.158 8.097 8.230 0.043 0.000 0.563 164 G N 0.075 108.917 108.800 0.069 0.000 2.697 164 G HA2 -0.310 3.657 3.960 0.011 0.000 0.240 164 G HA3 -0.310 3.742 3.960 0.153 0.000 0.240 164 G C -1.136 173.821 174.900 0.095 0.000 1.346 164 G CA -0.123 45.027 45.100 0.083 0.000 0.887 164 G HN -0.589 8.020 8.290 0.022 -0.306 0.569 165 W N 0.161 121.522 121.300 0.101 0.000 2.266 165 W HA 0.322 5.138 4.660 -0.094 -0.213 0.317 165 W C 0.121 176.745 176.519 0.175 0.000 1.310 165 W CA -0.468 56.898 57.345 0.035 0.000 1.207 165 W CB 0.329 29.788 29.460 -0.001 0.000 1.199 165 W HN -0.118 8.348 8.180 0.478 0.000 0.544 166 F N -0.144 119.972 119.950 0.277 0.000 2.745 166 F HA 0.385 5.043 4.527 0.219 0.000 0.316 166 F C -2.601 173.409 175.800 0.349 0.000 1.155 166 F CA -1.913 56.235 58.000 0.247 0.000 0.937 166 F CB 2.113 41.221 39.000 0.180 0.000 1.361 166 F HN 0.604 8.754 8.300 -0.250 0.000 0.472 167 A N -2.410 120.748 122.820 0.563 0.000 2.386 167 A HA 0.456 5.087 4.320 0.519 0.000 0.308 167 A C -0.049 177.669 177.584 0.223 0.000 1.128 167 A CA -1.698 50.568 52.037 0.381 0.000 0.789 167 A CB 3.041 22.153 19.000 0.187 0.000 1.325 167 A HN 0.194 8.689 8.150 0.576 0.000 0.437 168 K N 1.962 122.067 120.400 -0.491 0.000 2.360 168 K HA -0.313 3.740 4.320 -0.445 0.000 0.201 168 K C 1.429 177.916 176.600 -0.188 0.000 1.046 168 K CA 2.903 58.795 56.287 -0.658 0.000 0.945 168 K CB -0.046 31.709 32.500 -1.241 0.000 0.750 168 K HN 0.728 8.502 8.250 -0.793 0.000 0.464 169 E N -2.270 117.874 120.200 -0.094 0.000 2.331 169 E HA -0.224 4.095 4.350 -0.052 0.000 0.199 169 E C 0.666 177.274 176.600 0.014 0.000 1.008 169 E CA 1.430 57.812 56.400 -0.029 0.000 0.843 169 E CB -0.390 29.307 29.700 -0.005 0.000 0.761 169 E HN 0.171 8.419 8.360 -0.101 0.051 0.507 170 G N -1.236 107.598 108.800 0.056 0.000 2.189 170 G HA2 -0.274 3.887 3.960 0.087 0.000 0.113 170 G HA3 -0.274 3.711 3.960 0.043 0.000 0.113 170 G C -0.024 174.904 174.900 0.046 0.000 1.038 170 G CA -0.538 44.599 45.100 0.062 0.000 0.704 170 G HN -0.686 7.602 8.290 0.089 0.055 0.490 171 Q N -1.367 118.469 119.800 0.060 0.000 2.234 171 Q HA -0.340 4.013 4.340 0.022 0.000 0.206 171 Q C 0.544 176.477 176.000 -0.111 0.000 0.980 171 Q CA 2.492 58.301 55.803 0.011 0.000 0.869 171 Q CB -0.027 28.764 28.738 0.089 0.000 0.912 171 Q HN -0.254 8.092 8.270 0.126 0.000 0.436 172 M N -3.595 115.879 119.600 -0.209 0.000 2.738 172 M HA 0.054 4.318 4.480 -0.360 0.000 0.256 172 M C -0.629 175.572 176.300 -0.164 0.000 1.253 172 M CA 0.452 55.526 55.300 -0.375 0.000 1.223 172 M CB 0.845 32.909 32.600 -0.893 0.000 1.263 172 M HN -0.441 7.739 8.290 -0.136 0.029 0.521 173 D N -3.488 116.881 120.400 -0.053 0.000 2.706 173 D HA 0.059 4.755 4.640 0.094 0.000 0.225 173 D C -0.451 175.900 176.300 0.085 0.000 1.241 173 D CA -0.297 53.742 54.000 0.066 0.000 0.784 173 D CB 2.173 43.021 40.800 0.080 0.000 1.521 173 D HN -0.720 7.634 8.370 -0.027 0.000 0.461 174 E N 2.368 122.602 120.200 0.056 0.000 2.401 174 E HA -0.163 4.218 4.350 0.052 0.000 0.199 174 E C 0.732 177.362 176.600 0.051 0.000 1.023 174 E CA 2.626 59.053 56.400 0.046 0.000 0.859 174 E CB -0.095 29.616 29.700 0.019 0.000 0.780 174 E HN 0.527 8.912 8.360 0.041 0.000 0.523 175 T N 0.031 114.620 114.554 0.059 0.000 3.021 175 T HA 0.013 4.384 4.350 0.036 0.000 0.245 175 T C 0.685 175.434 174.700 0.082 0.000 1.028 175 T CA 2.849 64.980 62.100 0.052 0.000 1.139 175 T CB 0.383 69.268 68.868 0.028 0.000 0.884 175 T HN 0.261 8.858 8.240 0.058 -0.322 0.457 176 F N 4.011 123.921 119.950 -0.067 0.000 2.102 176 F HA -0.393 4.102 4.527 -0.052 0.000 0.298 176 F C 0.614 176.440 175.800 0.044 0.000 1.105 176 F CA 3.698 61.653 58.000 -0.075 0.000 1.239 176 F CB 0.073 38.927 39.000 -0.243 0.000 0.991 176 F HN -0.817 7.756 8.300 0.191 -0.158 0.474 177 S N -1.103 114.781 115.700 0.306 0.000 2.368 177 S HA -0.414 4.395 4.470 0.565 0.000 0.225 177 S C 2.069 176.823 174.600 0.257 0.000 1.030 177 S CA 3.796 62.209 58.200 0.356 0.000 0.999 177 S CB -0.226 63.141 63.200 0.278 0.000 0.844 177 S HN 0.193 8.687 8.310 0.307 0.000 0.459 178 K N 1.999 122.471 120.400 0.120 0.000 2.057 178 K HA -0.319 4.054 4.320 0.088 0.000 0.207 178 K C 2.145 178.795 176.600 0.084 0.000 1.049 178 K CA 2.820 59.158 56.287 0.085 0.000 0.931 178 K CB -0.251 32.273 32.500 0.039 0.000 0.714 178 K HN -0.376 7.933 8.250 0.099 0.000 0.440 179 A N -1.494 121.331 122.820 0.009 0.000 1.873 179 A HA -0.170 4.140 4.320 -0.016 0.000 0.215 179 A C 2.025 179.565 177.584 -0.074 0.000 1.186 179 A CA 2.683 54.690 52.037 -0.050 0.000 0.616 179 A CB -0.811 18.122 19.000 -0.112 0.000 0.823 179 A HN -0.727 7.419 8.150 -0.008 0.000 0.442 180 A N -1.623 121.129 122.820 -0.115 0.000 1.940 180 A HA -0.311 3.910 4.320 -0.165 0.000 0.219 180 A C 1.990 179.552 177.584 -0.038 0.000 1.176 180 A CA 2.640 54.635 52.037 -0.071 0.000 0.631 180 A CB -0.321 18.748 19.000 0.115 0.000 0.814 180 A HN -0.096 7.936 8.150 -0.196 0.000 0.446 181 F N -3.161 116.769 119.950 -0.032 0.000 2.456 181 F HA -0.146 4.347 4.527 -0.057 0.000 0.298 181 F C 1.787 177.562 175.800 -0.040 0.000 1.104 181 F CA 2.833 60.813 58.000 -0.033 0.000 1.435 181 F CB 0.076 39.076 39.000 0.001 0.000 1.078 181 F HN -0.523 8.021 8.300 0.408 0.000 0.546 182 K N -0.761 119.693 120.400 0.090 0.000 2.211 182 K HA -0.183 4.167 4.320 0.050 0.000 0.203 182 K C 0.525 177.111 176.600 -0.024 0.000 1.050 182 K CA 1.314 57.620 56.287 0.031 0.000 0.945 182 K CB -0.012 32.500 32.500 0.021 0.000 0.732 182 K HN -0.656 7.557 8.250 0.100 0.097 0.451 183 L N -1.946 119.236 121.223 -0.069 0.000 2.475 183 L HA -0.112 4.179 4.340 -0.081 0.000 0.250 183 L C -1.164 175.633 176.870 -0.121 0.000 1.224 183 L CA 0.070 54.848 54.840 -0.103 0.000 0.821 183 L CB 0.614 42.588 42.059 -0.141 0.000 1.141 183 L HN -0.735 7.420 8.230 -0.072 0.032 0.494 184 K N -4.669 115.659 120.400 -0.119 0.000 2.375 184 K HA 0.400 4.641 4.320 -0.131 0.000 0.249 184 K C -0.045 176.475 176.600 -0.134 0.000 0.942 184 K CA -1.831 54.386 56.287 -0.117 0.000 0.806 184 K CB 2.484 34.937 32.500 -0.079 0.000 1.227 184 K HN -0.254 7.928 8.250 -0.113 0.000 0.430 185 T N 4.742 119.214 114.554 -0.137 0.000 2.738 185 T HA -0.493 3.871 4.350 -0.179 -0.121 0.277 185 T C 0.562 175.192 174.700 -0.117 0.000 0.981 185 T CA 3.434 65.449 62.100 -0.143 0.000 1.211 185 T CB -0.894 67.898 68.868 -0.126 0.000 0.932 185 T HN 0.384 8.889 8.240 -0.128 -0.342 0.522 186 G N 7.373 116.093 108.800 -0.134 0.000 2.307 186 G HA2 -0.425 3.464 3.960 -0.119 0.000 0.210 186 G HA3 -0.425 3.481 3.960 -0.090 0.000 0.210 186 G C -1.238 173.584 174.900 -0.129 0.000 1.005 186 G CA -0.170 44.860 45.100 -0.116 0.000 0.634 186 G HN 0.766 8.847 8.290 -0.164 0.111 0.496 187 E N 1.259 121.380 120.200 -0.132 0.000 2.366 187 E HA 0.230 4.521 4.350 -0.098 0.000 0.266 187 E C -1.518 174.981 176.600 -0.168 0.000 1.051 187 E CA -0.923 55.404 56.400 -0.122 0.000 0.884 187 E CB 1.459 31.099 29.700 -0.099 0.000 1.006 187 E HN -0.213 8.000 8.360 -0.132 0.068 0.417 188 V N 3.280 123.110 119.914 -0.139 0.000 2.769 188 V HA 0.533 4.624 4.120 -0.255 -0.124 0.312 188 V C -1.000 175.053 176.094 -0.069 0.000 1.058 188 V CA -2.099 60.110 62.300 -0.152 0.000 0.952 188 V CB 2.996 34.755 31.823 -0.106 0.000 1.019 188 V HN 0.034 8.167 8.190 -0.095 0.000 0.445 189 S N 4.388 120.065 115.700 -0.037 0.000 2.532 189 S HA 0.272 4.733 4.470 -0.015 0.000 0.301 189 S C -0.547 174.085 174.600 0.053 0.000 1.083 189 S CA -1.438 56.760 58.200 -0.003 0.000 1.025 189 S CB 1.466 64.647 63.200 -0.031 0.000 1.056 189 S HN 0.741 9.022 8.310 -0.048 0.000 0.494 190 D N 4.673 125.101 120.400 0.046 0.000 2.357 190 D HA 0.147 4.829 4.640 0.069 0.000 0.242 190 D C -1.480 174.880 176.300 0.099 0.000 1.153 190 D CA -1.465 52.574 54.000 0.066 0.000 0.918 190 D CB -1.042 39.787 40.800 0.049 0.000 1.181 190 D HN 0.109 8.495 8.370 0.027 0.000 0.435 191 P HA 0.078 4.817 4.420 0.218 -0.187 0.266 191 P C -0.798 176.638 177.300 0.227 0.000 1.193 191 P CA 0.152 63.377 63.100 0.209 0.000 0.770 191 P CB 0.521 32.359 31.700 0.229 0.000 0.836 192 V N 3.194 123.260 119.914 0.254 0.000 2.524 192 V HA 0.203 4.391 4.120 0.112 0.000 0.297 192 V C -1.091 175.026 176.094 0.038 0.000 1.035 192 V CA -1.226 61.163 62.300 0.148 0.000 0.867 192 V CB 3.113 35.008 31.823 0.121 0.000 1.004 192 V HN 0.960 9.232 8.190 0.310 0.104 0.426 193 K N 9.853 130.126 120.400 -0.212 0.000 2.350 193 K HA 0.280 4.182 4.320 -0.959 -0.158 0.279 193 K C -0.289 176.211 176.600 -0.167 0.000 1.027 193 K CA -0.113 55.859 56.287 -0.525 0.000 0.969 193 K CB 0.666 32.846 32.500 -0.533 0.000 0.954 193 K HN 0.407 8.603 8.250 -0.091 0.000 0.474 194 T N 1.798 116.289 114.554 -0.104 0.000 2.696 194 T HA 0.360 4.679 4.350 -0.053 0.000 0.291 194 T C -0.708 173.928 174.700 -0.106 0.000 1.095 194 T CA -2.172 59.917 62.100 -0.019 0.000 1.026 194 T CB 2.945 71.916 68.868 0.172 0.000 1.390 194 T HN 0.263 8.398 8.240 -0.176 0.000 0.513 195 Q N -1.007 118.646 119.800 -0.245 0.000 2.364 195 Q HA -0.198 4.005 4.340 -0.228 0.000 0.209 195 Q C 0.914 176.685 176.000 -0.382 0.000 0.977 195 Q CA 1.932 57.510 55.803 -0.375 0.000 0.885 195 Q CB -0.201 28.224 28.738 -0.522 0.000 0.941 195 Q HN 0.412 8.524 8.270 -0.263 0.000 0.464 196 Y N -1.628 118.700 120.300 0.047 0.000 2.479 196 Y HA -0.019 4.538 4.550 0.012 0.000 0.283 196 Y C -0.108 175.782 175.900 -0.017 0.000 1.109 196 Y CA 0.545 58.663 58.100 0.031 0.000 1.239 196 Y CB 1.523 40.031 38.460 0.080 0.000 1.108 196 Y HN -0.695 7.487 8.280 -0.071 0.055 0.548 197 G N -3.527 105.336 108.800 0.105 0.000 2.491 197 G HA2 -0.047 3.955 3.960 0.070 0.000 0.183 197 G HA3 -0.047 4.070 3.960 0.030 -0.139 0.183 197 G C -3.030 171.851 174.900 -0.030 0.000 1.221 197 G CA 0.368 45.494 45.100 0.043 0.000 0.996 197 G HN -0.812 7.560 8.290 0.138 0.000 0.474 198 Y N 1.113 121.419 120.300 0.009 0.000 2.334 198 Y HA 0.463 5.273 4.550 0.165 -0.161 0.336 198 Y C -0.434 175.470 175.900 0.006 0.000 0.960 198 Y CA -0.643 57.497 58.100 0.067 0.000 1.164 198 Y CB 1.668 40.152 38.460 0.041 0.000 1.155 198 Y HN 0.094 8.481 8.280 0.179 0.000 0.478 199 H N 3.490 122.674 119.070 0.189 0.000 2.495 199 H HA 0.791 5.590 4.556 0.111 -0.176 0.350 199 H C -0.519 174.940 175.328 0.219 0.000 1.202 199 H CA -1.225 54.947 56.048 0.207 0.000 1.322 199 H CB 3.264 33.263 29.762 0.395 0.000 1.544 199 H HN 0.856 9.304 8.280 0.450 0.102 0.565 200 I N -1.946 118.840 120.570 0.360 0.000 2.656 200 I HA 0.170 4.497 4.170 0.262 0.000 0.292 200 I C -2.000 174.400 176.117 0.471 0.000 1.144 200 I CA -0.767 60.727 61.300 0.322 0.000 1.038 200 I CB 3.065 41.204 38.000 0.232 0.000 1.244 200 I HN 0.364 8.784 8.210 0.350 0.000 0.420 201 I N 3.668 124.428 120.570 0.317 0.000 2.785 201 I HA 0.712 5.290 4.170 0.428 -0.151 0.302 201 I C -1.921 174.117 176.117 -0.131 0.000 1.069 201 I CA -1.721 59.687 61.300 0.180 0.000 1.045 201 I CB 4.295 42.207 38.000 -0.147 0.000 1.236 201 I HN 0.222 8.552 8.210 0.199 0.000 0.429 202 K N 2.527 122.699 120.400 -0.379 0.000 2.565 202 K HA 0.617 4.842 4.320 -0.413 -0.153 0.249 202 K C -2.101 174.296 176.600 -0.338 0.000 0.958 202 K CA -1.259 54.685 56.287 -0.572 0.000 0.806 202 K CB 3.957 35.670 32.500 -1.311 0.000 1.194 202 K HN 0.807 8.948 8.250 -0.182 0.000 0.434 203 K N 8.026 128.267 120.400 -0.266 0.000 2.298 203 K HA -0.008 4.171 4.320 -0.235 0.000 0.280 203 K C 0.076 176.531 176.600 -0.242 0.000 1.032 203 K CA 0.647 56.785 56.287 -0.247 0.000 0.958 203 K CB 1.142 33.491 32.500 -0.251 0.000 0.978 203 K HN 0.232 8.327 8.250 -0.259 0.000 0.472 204 T N 4.078 118.475 114.554 -0.261 0.000 2.969 204 T HA 0.279 4.519 4.350 -0.182 0.000 0.258 204 T C -0.077 174.470 174.700 -0.256 0.000 0.962 204 T CA -0.161 61.804 62.100 -0.225 0.000 0.903 204 T CB 1.579 70.336 68.868 -0.185 0.000 1.177 204 T HN 0.706 8.653 8.240 -0.307 0.109 0.511 205 E N 0.754 120.727 120.200 -0.378 0.000 2.388 205 E HA 0.306 4.542 4.350 -0.191 0.000 0.280 205 E C -2.423 173.929 176.600 -0.413 0.000 1.019 205 E CA -0.543 55.640 56.400 -0.361 0.000 0.806 205 E CB 4.052 33.502 29.700 -0.417 0.000 1.246 205 E HN -0.365 7.722 8.360 -0.455 0.000 0.443 206 E N 0.000 120.143 120.200 -0.095 0.000 2.725 206 E HA 0.000 4.386 4.350 0.061 0.000 0.291 206 E CA 0.000 56.420 56.400 0.034 0.000 0.976 206 E CB 0.000 29.638 29.700 -0.103 0.000 0.812 206 E HN 0.000 8.368 8.360 0.013 0.000 0.440