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 3fx5_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 101 P HA 0.000 4.440 4.420 0.033 0.000 0.216 101 P C 0.000 177.306 177.300 0.010 0.000 1.155 101 P CA 0.000 63.115 63.100 0.025 0.000 0.800 101 P CB 0.000 31.715 31.700 0.025 0.000 0.726 102 Q N 0.903 120.715 119.800 0.020 0.000 2.348 102 Q HA 0.279 4.626 4.340 0.013 0.000 0.265 102 Q C -0.953 175.064 176.000 0.027 0.000 0.998 102 Q CA -0.236 55.580 55.803 0.021 0.000 0.831 102 Q CB 0.944 29.701 28.738 0.031 0.000 1.251 102 Q HN 0.054 8.340 8.270 0.026 0.000 0.456 103 I N 6.141 126.721 120.570 0.017 0.000 2.330 103 I HA 0.171 4.361 4.170 0.034 0.000 0.289 103 I C -0.061 176.067 176.117 0.018 0.000 1.001 103 I CA -0.452 60.860 61.300 0.020 0.000 1.193 103 I CB 0.432 38.433 38.000 0.003 0.000 1.345 103 I HN 0.245 8.460 8.210 0.008 0.000 0.461 104 T N 4.906 119.490 114.554 0.050 0.000 2.788 104 T HA 0.115 4.453 4.350 -0.020 0.000 0.280 104 T C -0.370 174.304 174.700 -0.044 0.000 0.984 104 T CA -0.966 61.151 62.100 0.029 0.000 0.972 104 T CB 1.403 70.397 68.868 0.211 0.000 1.039 104 T HN 0.123 8.408 8.240 0.076 0.000 0.530 105 L N -1.903 119.170 121.223 -0.249 0.000 3.122 105 L HA 0.380 4.644 4.340 -0.126 0.000 0.274 105 L C 0.445 177.149 176.870 -0.277 0.000 1.222 105 L CA -0.747 53.943 54.840 -0.250 0.000 1.028 105 L CB 0.264 42.158 42.059 -0.276 0.000 1.386 105 L HN 0.176 8.146 8.230 -0.432 0.000 0.578 106 W N -0.880 120.414 121.300 -0.010 0.000 2.402 106 W HA -0.251 4.402 4.660 -0.012 0.000 0.286 106 W C 0.474 176.987 176.519 -0.010 0.000 1.221 106 W CA 1.146 58.485 57.345 -0.010 0.000 1.257 106 W CB -0.021 29.434 29.460 -0.007 0.000 1.120 106 W HN -0.209 7.897 8.180 -0.125 0.000 0.551 107 K N -2.323 118.179 120.400 0.170 0.000 2.306 107 K HA 0.373 4.744 4.320 0.086 0.000 0.236 107 K C -1.144 175.478 176.600 0.037 0.000 1.013 107 K CA -1.930 54.412 56.287 0.092 0.000 0.857 107 K CB 1.371 33.924 32.500 0.088 0.000 1.214 107 K HN -0.704 7.635 8.250 0.178 0.017 0.449 108 R N 0.437 120.950 120.500 0.021 0.000 2.623 108 R HA -0.095 4.239 4.340 -0.010 0.000 0.271 108 R C -1.097 175.205 176.300 0.003 0.000 1.043 108 R CA -0.499 55.602 56.100 0.002 0.000 1.083 108 R CB -0.574 29.726 30.300 0.000 0.000 0.974 108 R HN 0.240 8.526 8.270 0.026 0.000 0.436 109 P HA 0.158 4.579 4.420 0.002 0.000 0.225 109 P C -2.217 175.080 177.300 -0.005 0.000 1.813 109 P CA -0.606 62.490 63.100 -0.007 0.000 1.013 109 P CB -0.879 30.810 31.700 -0.019 0.000 1.961 110 L N 2.378 123.602 121.223 0.002 0.000 2.326 110 L HA 0.539 5.075 4.340 -0.002 -0.198 0.278 110 L C 0.280 177.153 176.870 0.005 0.000 1.092 110 L CA -0.336 54.505 54.840 0.002 0.000 0.810 110 L CB 0.908 42.969 42.059 0.004 0.000 1.153 110 L HN -0.262 7.909 8.230 0.006 0.063 0.439 111 V N -0.866 119.050 119.914 0.003 0.000 3.141 111 V HA 0.626 4.753 4.120 0.011 0.000 0.312 111 V C -1.627 174.471 176.094 0.008 0.000 1.157 111 V CA -2.648 59.657 62.300 0.008 0.000 1.041 111 V CB 3.571 35.398 31.823 0.007 0.000 1.071 111 V HN 0.747 8.937 8.190 0.000 0.000 0.441 112 T N 3.559 118.121 114.554 0.013 0.000 2.845 112 T HA 0.633 5.163 4.350 0.007 -0.176 0.288 112 T C -0.194 174.514 174.700 0.014 0.000 0.980 112 T CA 0.231 62.337 62.100 0.011 0.000 1.071 112 T CB 0.442 69.317 68.868 0.012 0.000 0.941 112 T HN 0.019 8.269 8.240 0.017 0.000 0.487 113 I N 0.329 120.904 120.570 0.008 0.000 2.910 113 I HA 0.997 5.330 4.170 0.016 -0.153 0.310 113 I C -2.417 173.702 176.117 0.004 0.000 1.043 113 I CA -3.020 58.285 61.300 0.009 0.000 1.053 113 I CB 3.668 41.671 38.000 0.004 0.000 1.242 113 I HN 0.788 9.001 8.210 0.004 0.000 0.452 114 K N 2.920 123.323 120.400 0.005 0.000 2.463 114 K HA 0.825 5.371 4.320 -0.005 -0.229 0.255 114 K C -1.575 175.021 176.600 -0.006 0.000 0.942 114 K CA -1.162 55.124 56.287 -0.002 0.000 0.814 114 K CB 3.003 35.504 32.500 0.001 0.000 1.122 114 K HN 0.211 8.466 8.250 0.009 0.000 0.425 115 I N 4.270 124.830 120.570 -0.016 0.000 2.722 115 I HA 0.375 4.533 4.170 -0.020 0.000 0.295 115 I C 0.239 176.336 176.117 -0.033 0.000 1.161 115 I CA -1.061 60.224 61.300 -0.025 0.000 1.032 115 I CB 3.940 41.918 38.000 -0.038 0.000 1.244 115 I HN 0.393 8.592 8.210 -0.017 0.000 0.421 116 G N 5.804 114.582 108.800 -0.036 0.000 2.233 116 G HA2 -0.436 3.501 3.960 -0.038 0.000 0.270 116 G HA3 -0.436 3.494 3.960 -0.049 0.000 0.270 116 G C 0.377 175.261 174.900 -0.027 0.000 1.011 116 G CA 1.024 46.101 45.100 -0.039 0.000 0.762 116 G HN 0.974 9.244 8.290 -0.034 0.000 0.511 117 G N -3.417 105.371 108.800 -0.019 0.000 2.184 117 G HA2 -0.500 3.453 3.960 -0.011 0.000 0.264 117 G HA3 -0.500 3.452 3.960 -0.014 0.000 0.264 117 G C -0.495 174.397 174.900 -0.014 0.000 0.975 117 G CA 0.032 45.124 45.100 -0.014 0.000 0.642 117 G HN 0.291 8.504 8.290 -0.018 0.066 0.536 118 Q N -0.581 119.209 119.800 -0.017 0.000 2.309 118 Q HA 0.258 4.589 4.340 -0.014 0.000 0.264 118 Q C -0.971 175.021 176.000 -0.013 0.000 1.008 118 Q CA -1.836 53.958 55.803 -0.016 0.000 0.853 118 Q CB 2.740 31.465 28.738 -0.022 0.000 1.314 118 Q HN -0.332 7.746 8.270 -0.020 0.180 0.448 119 L N 2.820 124.037 121.223 -0.010 0.000 2.326 119 L HA 0.663 5.218 4.340 -0.006 -0.218 0.278 119 L C 0.479 177.343 176.870 -0.009 0.000 1.092 119 L CA -0.346 54.490 54.840 -0.007 0.000 0.810 119 L CB 0.622 42.679 42.059 -0.004 0.000 1.153 119 L HN 0.376 8.600 8.230 -0.010 0.000 0.439 120 K N 1.215 121.610 120.400 -0.008 0.000 2.482 120 K HA 0.402 4.716 4.320 -0.010 0.000 0.257 120 K C -1.991 174.606 176.600 -0.006 0.000 0.969 120 K CA -1.998 54.283 56.287 -0.009 0.000 0.842 120 K CB 4.453 36.945 32.500 -0.015 0.000 1.359 120 K HN 0.370 8.616 8.250 -0.006 0.000 0.441 121 E N 1.263 121.460 120.200 -0.006 0.000 2.266 121 E HA 0.570 5.091 4.350 -0.001 -0.171 0.277 121 E C -1.502 175.095 176.600 -0.006 0.000 1.018 121 E CA -0.905 55.493 56.400 -0.004 0.000 0.840 121 E CB 1.718 31.416 29.700 -0.003 0.000 1.082 121 E HN 0.358 8.713 8.360 -0.008 0.000 0.395 122 A N 3.890 126.707 122.820 -0.005 0.000 2.594 122 A HA 0.413 4.827 4.320 -0.009 -0.100 0.291 122 A C -3.063 174.516 177.584 -0.008 0.000 1.105 122 A CA -1.251 50.782 52.037 -0.007 0.000 0.694 122 A CB 4.086 23.082 19.000 -0.007 0.000 1.291 122 A HN 0.684 8.832 8.150 -0.003 0.000 0.410 123 L N 0.112 121.329 121.223 -0.011 0.000 2.296 123 L HA 0.618 5.111 4.340 -0.012 -0.160 0.286 123 L C -1.388 175.472 176.870 -0.016 0.000 1.023 123 L CA -2.041 52.791 54.840 -0.013 0.000 0.812 123 L CB 3.017 45.067 42.059 -0.016 0.000 1.223 123 L HN 0.190 8.413 8.230 -0.012 0.000 0.421 124 L N 6.050 127.262 121.223 -0.018 0.000 2.385 124 L HA -0.000 4.327 4.340 -0.021 0.000 0.281 124 L C -0.827 176.028 176.870 -0.025 0.000 1.106 124 L CA 0.356 55.182 54.840 -0.022 0.000 0.856 124 L CB -0.495 41.548 42.059 -0.026 0.000 1.186 124 L HN 0.137 8.357 8.230 -0.017 0.000 0.453 125 D N 5.060 125.446 120.400 -0.023 0.000 2.446 125 D HA 0.337 4.959 4.640 -0.029 0.000 0.251 125 D C 0.513 176.799 176.300 -0.023 0.000 1.137 125 D CA -1.241 52.743 54.000 -0.025 0.000 0.890 125 D CB 1.325 42.110 40.800 -0.025 0.000 1.071 125 D HN 0.056 8.413 8.370 -0.021 0.000 0.528 126 T N 1.690 116.229 114.554 -0.024 0.000 3.035 126 T HA -0.188 4.153 4.350 -0.015 0.000 0.268 126 T C 1.036 175.725 174.700 -0.019 0.000 1.109 126 T CA 1.787 63.876 62.100 -0.019 0.000 1.119 126 T CB -0.027 68.831 68.868 -0.016 0.000 0.900 126 T HN 0.375 8.598 8.240 -0.028 0.000 0.503 127 G N 0.293 109.078 108.800 -0.025 0.000 2.985 127 G HA2 0.040 3.986 3.960 -0.024 0.000 0.209 127 G HA3 0.040 3.981 3.960 -0.032 0.000 0.209 127 G C -1.244 173.639 174.900 -0.028 0.000 1.165 127 G CA -0.427 44.656 45.100 -0.027 0.000 0.776 127 G HN -0.556 7.847 8.290 -0.029 -0.130 0.541 128 A N 0.899 123.704 122.820 -0.024 0.000 2.303 128 A HA 0.250 4.552 4.320 -0.029 0.000 0.320 128 A C -1.352 176.224 177.584 -0.013 0.000 1.192 128 A CA -1.534 50.489 52.037 -0.023 0.000 0.821 128 A CB 1.682 20.668 19.000 -0.023 0.000 1.188 128 A HN -0.763 7.300 8.150 -0.022 0.074 0.492 129 D N 3.252 123.647 120.400 -0.010 0.000 2.144 129 D HA -0.230 4.410 4.640 0.001 0.000 0.200 129 D C -0.519 175.784 176.300 0.005 0.000 0.978 129 D CA 2.672 56.672 54.000 0.001 0.000 0.833 129 D CB 0.245 41.049 40.800 0.007 0.000 0.961 129 D HN 0.499 8.860 8.370 -0.014 0.000 0.470 130 D N -4.195 116.208 120.400 0.004 0.000 2.450 130 D HA 0.207 4.981 4.640 0.016 -0.124 0.238 130 D C -0.178 176.126 176.300 0.007 0.000 1.020 130 D CA -0.962 53.045 54.000 0.012 0.000 1.010 130 D CB 3.107 43.919 40.800 0.019 0.000 1.342 130 D HN -0.597 7.733 8.370 -0.002 0.039 0.530 131 T N 2.585 117.148 114.554 0.015 0.000 2.767 131 T HA 0.339 4.852 4.350 0.004 -0.161 0.284 131 T C -1.663 173.046 174.700 0.015 0.000 0.973 131 T CA 0.427 62.534 62.100 0.012 0.000 0.996 131 T CB 1.161 70.038 68.868 0.016 0.000 0.927 131 T HN 0.439 8.736 8.240 0.022 -0.044 0.456 132 V N 8.161 128.078 119.914 0.005 0.000 2.623 132 V HA 0.875 5.238 4.120 0.015 -0.234 0.304 132 V C -2.655 173.435 176.094 -0.005 0.000 1.054 132 V CA -2.695 59.608 62.300 0.004 0.000 0.882 132 V CB 3.293 35.115 31.823 -0.001 0.000 1.002 132 V HN 0.455 8.645 8.190 -0.001 0.000 0.424 133 I N 4.149 124.714 120.570 -0.007 0.000 2.562 133 I HA 0.788 5.092 4.170 -0.018 -0.145 0.301 133 I C -1.224 174.877 176.117 -0.026 0.000 1.003 133 I CA -2.914 58.375 61.300 -0.019 0.000 1.127 133 I CB 3.056 41.040 38.000 -0.025 0.000 1.304 133 I HN 0.850 9.059 8.210 -0.001 0.000 0.446 134 E N 4.269 124.452 120.200 -0.029 0.000 2.422 134 E HA -0.037 4.453 4.350 -0.030 -0.159 0.260 134 E C 0.303 176.878 176.600 -0.043 0.000 1.108 134 E CA 0.339 56.720 56.400 -0.032 0.000 0.943 134 E CB 0.573 30.256 29.700 -0.028 0.000 0.961 134 E HN -0.077 8.630 8.360 -0.027 -0.364 0.443 135 E N -0.305 119.868 120.200 -0.045 0.000 2.708 135 E HA -0.254 4.057 4.350 -0.066 0.000 0.260 135 E C -0.699 175.864 176.600 -0.062 0.000 0.937 135 E CA 1.996 58.362 56.400 -0.057 0.000 0.953 135 E CB -0.042 29.628 29.700 -0.050 0.000 0.915 135 E HN 0.278 8.614 8.360 -0.040 0.000 0.487 136 M N -2.680 116.870 119.600 -0.084 0.000 2.895 136 M HA 0.179 4.615 4.480 -0.073 0.000 0.271 136 M C -2.331 173.893 176.300 -0.128 0.000 1.174 136 M CA -0.808 54.436 55.300 -0.092 0.000 0.816 136 M CB 3.160 35.705 32.600 -0.092 0.000 1.647 136 M HN -0.463 7.770 8.290 -0.096 0.000 0.506 137 S N 0.838 116.467 115.700 -0.117 0.000 2.475 137 S HA 0.153 4.541 4.470 -0.137 0.000 0.281 137 S C -0.964 173.514 174.600 -0.202 0.000 1.198 137 S CA -0.287 57.834 58.200 -0.133 0.000 1.063 137 S CB -0.274 62.884 63.200 -0.070 0.000 0.972 137 S HN 0.162 8.416 8.310 -0.094 0.000 0.486 138 L N 5.554 126.571 121.223 -0.345 0.000 2.341 138 L HA 0.610 4.786 4.340 -0.272 0.000 0.267 138 L C -1.997 174.739 176.870 -0.223 0.000 1.009 138 L CA -3.106 51.481 54.840 -0.421 0.000 0.819 138 L CB 1.691 43.206 42.059 -0.907 0.000 1.323 138 L HN 0.214 8.220 8.230 -0.373 0.000 0.425 139 P HA 0.194 4.652 4.420 0.062 0.000 0.279 139 P C -0.101 177.308 177.300 0.182 0.000 1.252 139 P CA -0.338 62.793 63.100 0.052 0.000 0.811 139 P CB 0.779 32.498 31.700 0.032 0.000 1.035 140 G N -0.305 108.611 108.800 0.193 0.000 2.685 140 G HA2 -0.274 3.772 3.960 0.142 0.000 0.387 140 G HA3 -0.274 3.806 3.960 0.200 0.000 0.387 140 G C -1.393 173.670 174.900 0.271 0.000 1.324 140 G CA -0.661 44.561 45.100 0.203 0.000 0.878 140 G HN -0.188 8.195 8.290 0.155 0.000 0.527 141 R N -0.330 120.266 120.500 0.160 0.000 2.582 141 R HA 0.228 4.625 4.340 0.094 0.000 0.271 141 R C -0.188 176.139 176.300 0.045 0.000 1.078 141 R CA -0.094 56.050 56.100 0.074 0.000 1.127 141 R CB 0.733 31.011 30.300 -0.037 0.000 1.038 141 R HN 0.122 8.464 8.270 0.120 0.000 0.500 142 W N -0.685 120.462 121.300 -0.255 0.000 2.820 142 W HA 0.817 5.315 4.660 -0.515 -0.147 0.350 142 W C -1.561 174.805 176.519 -0.255 0.000 1.116 142 W CA -2.878 54.175 57.345 -0.487 0.000 1.146 142 W CB 2.360 31.242 29.460 -0.963 0.000 1.433 142 W HN -0.109 7.912 8.180 -0.266 0.000 0.561 143 K N -1.831 118.572 120.400 0.005 0.000 2.328 143 K HA 0.615 4.790 4.320 -0.241 0.000 0.246 143 K C -2.283 174.417 176.600 0.166 0.000 0.955 143 K CA -3.256 52.996 56.287 -0.059 0.000 0.817 143 K CB 0.750 33.227 32.500 -0.040 0.000 1.208 143 K HN 0.103 8.405 8.250 0.087 0.000 0.432 144 P HA 0.228 4.881 4.420 0.388 0.000 0.278 144 P C -0.909 176.469 177.300 0.129 0.000 1.238 144 P CA -0.719 62.502 63.100 0.203 0.000 0.794 144 P CB 0.909 32.672 31.700 0.105 0.000 0.955 145 K N 1.966 122.445 120.400 0.133 0.000 2.551 145 K HA 0.286 4.657 4.320 0.084 0.000 0.269 145 K C -1.927 174.736 176.600 0.105 0.000 0.949 145 K CA -0.637 55.709 56.287 0.098 0.000 0.849 145 K CB 3.741 36.293 32.500 0.086 0.000 1.411 145 K HN -0.049 8.296 8.250 0.158 0.000 0.432 146 M N 3.950 123.619 119.600 0.116 0.000 2.294 146 M HA 0.770 5.533 4.480 0.157 -0.188 0.335 146 M C -0.443 175.984 176.300 0.211 0.000 1.079 146 M CA -0.814 54.587 55.300 0.169 0.000 0.982 146 M CB 1.724 34.427 32.600 0.172 0.000 1.651 146 M HN 0.168 8.521 8.290 0.104 0.000 0.437 147 I N -2.182 118.497 120.570 0.183 0.000 2.785 147 I HA 0.592 4.835 4.170 0.121 0.000 0.302 147 I C -2.726 173.309 176.117 -0.136 0.000 1.069 147 I CA -2.421 58.925 61.300 0.076 0.000 1.045 147 I CB 3.276 41.281 38.000 0.008 0.000 1.236 147 I HN 0.321 8.626 8.210 0.159 0.000 0.429 148 G N 0.365 108.845 108.800 -0.533 0.000 2.866 148 G HA2 0.765 4.367 3.960 -0.843 0.000 0.289 148 G HA3 0.765 3.194 3.960 -2.552 0.000 0.289 148 G C -1.677 172.837 174.900 -0.644 0.000 1.396 148 G CA -0.861 43.539 45.100 -1.167 0.000 0.848 148 G HN 0.262 8.338 8.290 -0.356 0.000 0.515 149 G N -2.046 106.414 108.800 -0.567 0.000 2.498 149 G HA2 0.117 3.925 3.960 -0.253 0.000 0.181 149 G HA3 0.117 3.944 3.960 -0.221 0.000 0.181 149 G C -1.548 173.236 174.900 -0.194 0.000 1.169 149 G CA -0.024 44.905 45.100 -0.285 0.000 0.992 149 G HN -0.089 7.794 8.290 -0.680 0.000 0.490 150 I N 2.367 122.866 120.570 -0.119 0.000 2.648 150 I HA -0.242 3.889 4.170 -0.064 0.000 0.284 150 I C 0.609 176.683 176.117 -0.071 0.000 1.153 150 I CA 1.642 62.897 61.300 -0.075 0.000 1.426 150 I CB 0.107 38.075 38.000 -0.053 0.000 1.381 150 I HN 0.163 8.306 8.210 -0.111 0.000 0.571 151 G N 4.309 113.084 108.800 -0.043 0.000 2.205 151 G HA2 -0.246 3.709 3.960 -0.010 0.000 0.261 151 G HA3 -0.246 3.697 3.960 -0.029 0.000 0.261 151 G C -0.750 174.140 174.900 -0.016 0.000 0.980 151 G CA -0.410 44.675 45.100 -0.025 0.000 0.632 151 G HN 0.528 8.799 8.290 -0.032 0.000 0.533 152 G N -1.293 107.474 108.800 -0.056 0.000 2.342 152 G HA2 -0.238 3.769 3.960 0.078 0.000 0.220 152 G HA3 -0.238 3.776 3.960 0.091 0.000 0.220 152 G C -2.770 172.050 174.900 -0.133 0.000 1.243 152 G CA -0.528 44.581 45.100 0.015 0.000 1.083 152 G HN -0.641 7.504 8.290 -0.115 0.075 0.500 153 F N 0.033 119.985 119.950 0.003 0.000 2.458 153 F HA 0.794 5.510 4.527 0.005 -0.186 0.330 153 F C 0.617 176.421 175.800 0.006 0.000 1.082 153 F CA -0.629 57.374 58.000 0.005 0.000 0.995 153 F CB 3.048 42.053 39.000 0.007 0.000 1.170 153 F HN -0.029 8.486 8.300 0.358 0.000 0.478 154 I N -2.970 117.690 120.570 0.150 0.000 2.828 154 I HA 0.504 4.733 4.170 0.097 0.000 0.302 154 I C -1.954 174.225 176.117 0.103 0.000 1.101 154 I CA -2.121 59.235 61.300 0.094 0.000 1.031 154 I CB 3.995 42.015 38.000 0.034 0.000 1.231 154 I HN 0.921 9.209 8.210 0.130 0.000 0.427 155 K N 4.030 124.476 120.400 0.077 0.000 2.205 155 K HA 0.476 5.157 4.320 0.090 -0.307 0.279 155 K C -0.207 176.414 176.600 0.036 0.000 1.027 155 K CA -0.164 56.166 56.287 0.071 0.000 0.932 155 K CB 0.570 33.112 32.500 0.070 0.000 1.032 155 K HN 0.197 8.488 8.250 0.067 0.000 0.466 156 V N -3.288 116.649 119.914 0.039 0.000 3.160 156 V HA 0.549 4.711 4.120 -0.046 -0.070 0.310 156 V C -1.981 174.098 176.094 -0.024 0.000 1.181 156 V CA -3.422 58.873 62.300 -0.009 0.000 1.047 156 V CB 3.736 35.566 31.823 0.011 0.000 1.068 156 V HN 0.492 8.722 8.190 0.067 0.000 0.441 157 R N -1.239 119.176 120.500 -0.142 0.000 2.294 157 R HA 0.301 4.586 4.340 -0.092 0.000 0.319 157 R C -1.110 175.157 176.300 -0.055 0.000 0.984 157 R CA -1.243 54.703 56.100 -0.257 0.000 0.861 157 R CB 1.319 31.119 30.300 -0.833 0.000 1.104 157 R HN 0.246 8.434 8.270 -0.137 0.000 0.451 158 Q N 5.354 125.170 119.800 0.026 0.000 2.331 158 Q HA 0.234 4.627 4.340 0.090 0.000 0.257 158 Q C -1.706 174.250 176.000 -0.073 0.000 0.957 158 Q CA -0.956 54.870 55.803 0.040 0.000 0.923 158 Q CB 2.290 31.071 28.738 0.070 0.000 1.212 158 Q HN 0.298 8.660 8.270 0.154 0.000 0.443 159 Y N 7.534 127.901 120.300 0.112 0.000 2.335 159 Y HA 0.321 4.955 4.550 0.139 0.000 0.338 159 Y C -1.043 174.899 175.900 0.070 0.000 0.977 159 Y CA -1.178 56.985 58.100 0.104 0.000 1.114 159 Y CB 1.994 40.498 38.460 0.074 0.000 1.182 159 Y HN 0.425 8.884 8.280 0.297 0.000 0.463 160 D N 1.697 122.208 120.400 0.185 0.000 2.229 160 D HA 0.158 4.864 4.640 0.110 0.000 0.249 160 D C -0.440 175.925 176.300 0.109 0.000 1.027 160 D CA -0.452 53.620 54.000 0.119 0.000 0.923 160 D CB 1.720 42.566 40.800 0.077 0.000 1.174 160 D HN 0.099 8.576 8.370 0.177 0.000 0.443 161 Q N -3.514 116.333 119.800 0.078 0.000 2.468 161 Q HA -0.421 3.949 4.340 0.050 0.000 0.289 161 Q C -0.858 175.177 176.000 0.058 0.000 1.299 161 Q CA 0.774 56.613 55.803 0.059 0.000 0.838 161 Q CB -0.911 27.858 28.738 0.052 0.000 1.195 161 Q HN 0.446 8.759 8.270 0.072 0.000 0.456 162 I N -1.212 119.394 120.570 0.061 0.000 2.365 162 I HA 0.085 4.277 4.170 0.037 0.000 0.291 162 I C -0.003 176.129 176.117 0.026 0.000 1.004 162 I CA -2.316 59.009 61.300 0.041 0.000 1.311 162 I CB 0.530 38.552 38.000 0.037 0.000 1.401 162 I HN -0.355 7.895 8.210 0.068 0.000 0.491 163 I N 7.491 128.070 120.570 0.016 0.000 2.471 163 I HA -0.020 4.296 4.170 0.017 -0.135 0.286 163 I C -1.034 175.087 176.117 0.007 0.000 1.079 163 I CA 0.462 61.770 61.300 0.012 0.000 1.398 163 I CB 0.237 38.242 38.000 0.009 0.000 1.403 163 I HN 0.484 8.701 8.210 0.013 0.000 0.530 164 I N 7.601 128.178 120.570 0.012 0.000 2.644 164 I HA 0.644 4.999 4.170 0.005 -0.182 0.291 164 I C -2.705 173.424 176.117 0.021 0.000 1.180 164 I CA -1.707 59.600 61.300 0.011 0.000 1.040 164 I CB 4.247 42.253 38.000 0.010 0.000 1.255 164 I HN 0.355 8.575 8.210 0.017 0.000 0.422 165 E N 8.212 128.425 120.200 0.020 0.000 2.191 165 E HA 0.567 5.118 4.350 0.044 -0.174 0.278 165 E C -1.207 175.418 176.600 0.041 0.000 0.972 165 E CA -1.625 54.795 56.400 0.034 0.000 0.804 165 E CB 2.754 32.468 29.700 0.024 0.000 1.110 165 E HN 0.104 8.472 8.360 0.013 0.000 0.394 166 I N 2.743 123.353 120.570 0.068 0.000 2.439 166 I HA 0.169 4.362 4.170 0.038 0.000 0.283 166 I C -0.305 175.867 176.117 0.092 0.000 1.023 166 I CA -2.644 58.690 61.300 0.056 0.000 1.100 166 I CB -0.174 37.847 38.000 0.035 0.000 1.238 166 I HN 0.612 8.877 8.210 0.093 0.000 0.445 167 A N 8.510 131.374 122.820 0.073 0.000 2.783 167 A HA -0.337 4.026 4.320 0.071 0.000 0.292 167 A C -0.034 177.662 177.584 0.187 0.000 1.495 167 A CA 1.267 53.364 52.037 0.100 0.000 0.787 167 A CB -1.730 17.311 19.000 0.068 0.000 1.017 167 A HN 0.826 9.006 8.150 0.051 0.000 0.516 168 G N -4.788 104.085 108.800 0.121 0.000 2.179 168 G HA2 -0.425 3.549 3.960 0.024 0.000 0.260 168 G HA3 -0.425 3.558 3.960 0.039 0.000 0.260 168 G C -0.370 174.530 174.900 0.000 0.000 0.977 168 G CA 0.004 45.138 45.100 0.057 0.000 0.641 168 G HN 0.322 8.645 8.290 0.089 0.021 0.533 169 H N 2.419 121.491 119.070 0.003 0.000 2.517 169 H HA 0.170 4.728 4.556 0.003 0.000 0.317 169 H C -0.754 174.575 175.328 0.003 0.000 1.080 169 H CA -0.507 55.543 56.048 0.003 0.000 1.301 169 H CB 1.455 31.219 29.762 0.004 0.000 1.425 169 H HN -0.068 8.213 8.280 0.317 0.189 0.471 170 K N 5.461 125.899 120.400 0.063 0.000 2.276 170 K HA -0.036 4.309 4.320 0.041 0.000 0.283 170 K C -1.263 175.370 176.600 0.055 0.000 1.044 170 K CA 0.380 56.693 56.287 0.043 0.000 0.944 170 K CB 0.795 33.302 32.500 0.013 0.000 1.012 170 K HN 0.492 8.755 8.250 0.021 0.000 0.472 171 A N 3.467 126.314 122.820 0.044 0.000 2.515 171 A HA 0.680 5.106 4.320 0.039 -0.083 0.296 171 A C -2.342 175.260 177.584 0.029 0.000 1.094 171 A CA -1.668 50.392 52.037 0.038 0.000 0.718 171 A CB 4.182 23.206 19.000 0.038 0.000 1.307 171 A HN 0.283 8.456 8.150 0.039 0.000 0.408 172 I N -0.326 120.261 120.570 0.029 0.000 2.529 172 I HA 0.668 5.074 4.170 0.028 -0.219 0.284 172 I C -0.452 175.684 176.117 0.032 0.000 1.088 172 I CA -0.766 60.551 61.300 0.028 0.000 1.062 172 I CB 2.210 40.226 38.000 0.026 0.000 1.218 172 I HN 0.005 8.540 8.210 0.029 -0.307 0.442 173 G N 6.082 114.904 108.800 0.037 0.000 2.494 173 G HA2 0.198 4.183 3.960 0.041 0.000 0.308 173 G HA3 0.198 4.180 3.960 0.037 0.000 0.308 173 G C -2.683 172.250 174.900 0.054 0.000 1.263 173 G CA 0.294 45.419 45.100 0.041 0.000 0.840 173 G HN 0.267 8.579 8.290 0.037 0.000 0.479 174 T N 3.292 117.880 114.554 0.056 0.000 2.832 174 T HA 0.336 4.928 4.350 0.093 -0.186 0.296 174 T C -0.592 174.153 174.700 0.075 0.000 0.968 174 T CA 1.085 63.230 62.100 0.074 0.000 1.107 174 T CB 0.771 69.678 68.868 0.065 0.000 0.916 174 T HN 0.014 8.283 8.240 0.047 0.000 0.517 175 V N 7.043 127.021 119.914 0.107 0.000 2.487 175 V HA 0.159 4.319 4.120 0.067 0.000 0.298 175 V C -1.938 174.244 176.094 0.147 0.000 1.028 175 V CA -1.550 60.807 62.300 0.096 0.000 0.860 175 V CB 2.172 34.032 31.823 0.062 0.000 0.991 175 V HN 0.696 8.971 8.190 0.141 0.000 0.427 176 L N 6.626 127.907 121.223 0.098 0.000 2.307 176 L HA 0.683 5.308 4.340 0.130 -0.207 0.282 176 L C -0.894 176.020 176.870 0.072 0.000 1.051 176 L CA -1.231 53.667 54.840 0.095 0.000 0.804 176 L CB 1.413 43.506 42.059 0.056 0.000 1.197 176 L HN 0.439 8.710 8.230 0.069 0.000 0.431 177 V N 1.079 121.038 119.914 0.074 0.000 2.448 177 V HA 0.980 5.317 4.120 0.001 -0.216 0.295 177 V C -0.248 175.827 176.094 -0.032 0.000 1.025 177 V CA -2.208 60.102 62.300 0.016 0.000 0.859 177 V CB 1.571 33.411 31.823 0.028 0.000 0.988 177 V HN 0.274 8.518 8.190 0.089 0.000 0.431 178 G N 5.349 114.128 108.800 -0.035 0.000 2.321 178 G HA2 0.240 4.331 3.960 -0.057 0.000 0.296 178 G HA3 0.240 4.179 3.960 -0.036 0.000 0.296 178 G C -3.465 171.417 174.900 -0.031 0.000 1.287 178 G CA 0.568 45.643 45.100 -0.042 0.000 0.846 178 G HN 0.184 8.457 8.290 -0.030 0.000 0.508 179 P HA 0.125 4.531 4.420 -0.023 0.000 0.287 179 P C -1.754 175.534 177.300 -0.021 0.000 1.281 179 P CA -0.892 62.195 63.100 -0.022 0.000 0.781 179 P CB 0.188 31.878 31.700 -0.017 0.000 0.903 180 T N 3.782 118.324 114.554 -0.021 0.000 2.923 180 T HA 0.401 4.737 4.350 -0.024 0.000 0.311 180 T C -0.770 173.917 174.700 -0.021 0.000 1.183 180 T CA -3.809 58.277 62.100 -0.022 0.000 1.020 180 T CB 2.415 71.270 68.868 -0.023 0.000 1.165 180 T HN 0.148 8.375 8.240 -0.021 0.000 0.482 181 P HA -0.030 4.380 4.420 -0.017 0.000 0.218 181 P C -0.772 176.518 177.300 -0.017 0.000 1.149 181 P CA 1.147 64.236 63.100 -0.018 0.000 0.817 181 P CB 0.422 32.111 31.700 -0.020 0.000 0.785 182 V N -2.578 117.325 119.914 -0.018 0.000 2.969 182 V HA 0.116 4.346 4.120 -0.015 -0.119 0.304 182 V C -1.343 174.741 176.094 -0.017 0.000 1.192 182 V CA -2.508 59.782 62.300 -0.016 0.000 0.962 182 V CB 3.128 34.942 31.823 -0.015 0.000 1.045 182 V HN -0.397 7.755 8.190 -0.020 0.027 0.428 183 N N 5.582 124.272 118.700 -0.016 0.000 2.294 183 N HA -0.117 4.899 4.740 -0.016 -0.286 0.263 183 N C -0.586 174.915 175.510 -0.014 0.000 1.281 183 N CA 1.654 54.695 53.050 -0.015 0.000 0.846 183 N CB -0.047 38.431 38.487 -0.015 0.000 1.061 183 N HN 0.529 8.900 8.380 -0.015 0.000 0.478 184 I N 4.282 124.843 120.570 -0.014 0.000 2.362 184 I HA 0.206 4.367 4.170 -0.016 0.000 0.289 184 I C -1.134 174.977 176.117 -0.010 0.000 0.994 184 I CA -0.579 60.713 61.300 -0.014 0.000 1.158 184 I CB 2.096 40.085 38.000 -0.018 0.000 1.315 184 I HN 0.757 8.959 8.210 -0.013 0.000 0.451 185 I N 7.880 128.443 120.570 -0.011 0.000 2.291 185 I HA 0.281 4.449 4.170 -0.004 0.000 0.290 185 I C -0.489 175.622 176.117 -0.010 0.000 1.050 185 I CA -3.104 58.191 61.300 -0.008 0.000 1.245 185 I CB -1.820 36.175 38.000 -0.009 0.000 1.405 185 I HN 0.436 8.638 8.210 -0.013 0.000 0.478 186 G N 4.946 113.743 108.800 -0.005 0.000 2.568 186 G HA2 0.540 4.671 3.960 -0.010 0.000 0.293 186 G HA3 0.540 4.642 3.960 -0.005 -0.145 0.293 186 G C 0.318 175.216 174.900 -0.003 0.000 1.347 186 G CA -1.613 43.483 45.100 -0.006 0.000 1.039 186 G HN 0.014 8.303 8.290 -0.002 0.000 0.523 187 R N -0.894 119.605 120.500 -0.003 0.000 2.152 187 R HA -0.388 3.950 4.340 -0.004 0.000 0.232 187 R C 2.165 178.467 176.300 0.004 0.000 1.117 187 R CA 4.229 60.329 56.100 -0.001 0.000 0.981 187 R CB -0.139 30.161 30.300 0.000 0.000 0.870 187 R HN 0.257 8.525 8.270 -0.003 0.000 0.451 188 N N -0.408 118.297 118.700 0.008 0.000 2.205 188 N HA -0.246 4.502 4.740 0.013 0.000 0.186 188 N C 0.890 176.408 175.510 0.013 0.000 1.015 188 N CA 2.870 55.928 53.050 0.013 0.000 0.862 188 N CB -0.727 37.772 38.487 0.020 0.000 0.986 188 N HN -0.534 7.827 8.380 0.009 0.023 0.429 189 L N -2.164 119.065 121.223 0.010 0.000 2.408 189 L HA 0.129 4.477 4.340 0.015 0.000 0.215 189 L C 1.483 178.354 176.870 0.001 0.000 1.081 189 L CA 0.817 55.664 54.840 0.010 0.000 0.840 189 L CB 0.337 42.404 42.059 0.012 0.000 1.002 189 L HN -0.817 7.399 8.230 0.008 0.019 0.468 190 L N -0.711 120.508 121.223 -0.007 0.000 2.079 190 L HA -0.450 3.873 4.340 -0.028 0.000 0.210 190 L C 1.919 178.780 176.870 -0.016 0.000 1.081 190 L CA 3.717 58.546 54.840 -0.019 0.000 0.752 190 L CB -0.533 41.514 42.059 -0.020 0.000 0.896 190 L HN -0.001 8.226 8.230 -0.005 0.000 0.433 191 T N -3.784 110.767 114.554 -0.005 0.000 2.788 191 T HA -0.324 4.023 4.350 -0.004 0.000 0.268 191 T C 2.689 177.392 174.700 0.005 0.000 1.044 191 T CA 3.099 65.199 62.100 -0.001 0.000 1.139 191 T CB -0.218 68.652 68.868 0.004 0.000 0.867 191 T HN -0.329 7.900 8.240 -0.002 0.010 0.454 192 Q N 1.289 121.095 119.800 0.010 0.000 2.170 192 Q HA -0.201 4.153 4.340 0.023 0.000 0.203 192 Q C 1.648 177.666 176.000 0.030 0.000 0.976 192 Q CA 2.524 58.340 55.803 0.022 0.000 0.858 192 Q CB -0.120 28.634 28.738 0.026 0.000 0.907 192 Q HN 0.106 8.291 8.270 0.009 0.091 0.433 193 I N -9.697 110.881 120.570 0.012 0.000 3.793 193 I HA 0.141 4.354 4.170 0.072 0.000 0.315 193 I C 0.096 176.194 176.117 -0.032 0.000 1.275 193 I CA -0.459 60.842 61.300 0.001 0.000 1.214 193 I CB 0.176 38.131 38.000 -0.075 0.000 1.018 193 I HN -0.813 7.374 8.210 -0.001 0.022 0.439 194 G N 0.088 108.879 108.800 -0.015 0.000 2.137 194 G HA2 -0.370 3.588 3.960 -0.004 0.000 0.237 194 G HA3 -0.370 3.589 3.960 -0.002 0.000 0.237 194 G C -0.406 174.473 174.900 -0.035 0.000 1.002 194 G CA 0.058 45.150 45.100 -0.014 0.000 0.702 194 G HN -0.592 7.513 8.290 -0.007 0.180 0.515 195 A N 0.098 122.889 122.820 -0.047 0.000 2.388 195 A HA 0.184 4.470 4.320 -0.056 0.000 0.257 195 A C -1.116 176.453 177.584 -0.026 0.000 1.095 195 A CA 0.639 52.648 52.037 -0.048 0.000 0.791 195 A CB 0.786 19.753 19.000 -0.056 0.000 1.029 195 A HN -0.508 7.615 8.150 -0.045 0.000 0.489 196 T N -1.065 113.477 114.554 -0.020 0.000 2.906 196 T HA 0.174 4.520 4.350 -0.007 0.000 0.295 196 T C -0.983 173.718 174.700 0.002 0.000 1.075 196 T CA -1.516 60.578 62.100 -0.009 0.000 1.005 196 T CB 2.056 70.916 68.868 -0.012 0.000 1.136 196 T HN -0.185 8.040 8.240 -0.024 0.000 0.498 197 L N 0.955 122.190 121.223 0.020 0.000 2.307 197 L HA 0.307 4.676 4.340 0.048 0.000 0.282 197 L C -0.663 176.246 176.870 0.066 0.000 1.051 197 L CA -0.494 54.381 54.840 0.058 0.000 0.804 197 L CB 0.955 43.073 42.059 0.099 0.000 1.197 197 L HN 0.028 8.269 8.230 0.018 0.000 0.431 198 N N 2.788 121.547 118.700 0.097 0.000 2.310 198 N HA 0.360 5.066 4.740 -0.057 0.000 0.292 198 N C -1.272 174.341 175.510 0.173 0.000 1.049 198 N CA -0.439 52.634 53.050 0.039 0.000 0.849 198 N CB 2.790 41.283 38.487 0.009 0.000 1.532 198 N HN 0.160 8.607 8.380 0.112 0.000 0.479 199 F N 0.000 119.939 119.950 -0.019 0.000 2.286 199 F HA 0.000 4.518 4.527 -0.015 0.000 0.279 199 F CA 0.000 57.989 58.000 -0.017 0.000 1.383 199 F CB 0.000 38.983 39.000 -0.028 0.000 1.145 199 F HN 0.000 8.097 8.300 -0.338 0.000 0.574