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 3a2o_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 4.441 4.420 0.035 0.000 0.216 101 P C 0.000 177.308 177.300 0.013 0.000 1.155 101 P CA 0.000 63.116 63.100 0.027 0.000 0.800 101 P CB 0.000 31.716 31.700 0.027 0.000 0.726 102 Q N 0.827 120.641 119.800 0.023 0.000 2.348 102 Q HA 0.270 4.620 4.340 0.017 0.000 0.265 102 Q C -0.869 175.149 176.000 0.031 0.000 0.998 102 Q CA -0.202 55.616 55.803 0.025 0.000 0.831 102 Q CB 0.856 29.615 28.738 0.035 0.000 1.251 102 Q HN 0.058 8.345 8.270 0.029 0.000 0.456 103 I N 6.204 126.786 120.570 0.020 0.000 2.330 103 I HA 0.158 4.350 4.170 0.037 0.000 0.289 103 I C -0.052 176.078 176.117 0.022 0.000 1.001 103 I CA -0.422 60.892 61.300 0.023 0.000 1.193 103 I CB 0.460 38.463 38.000 0.005 0.000 1.345 103 I HN 0.245 8.461 8.210 0.011 0.000 0.461 104 T N 4.857 119.444 114.554 0.056 0.000 2.788 104 T HA 0.126 4.471 4.350 -0.009 0.000 0.280 104 T C -0.418 174.257 174.700 -0.042 0.000 0.984 104 T CA -1.001 61.123 62.100 0.040 0.000 0.972 104 T CB 1.438 70.443 68.868 0.229 0.000 1.039 104 T HN 0.115 8.404 8.240 0.081 0.000 0.530 105 L N -1.917 119.157 121.223 -0.248 0.000 3.122 105 L HA 0.383 4.644 4.340 -0.131 0.000 0.274 105 L C 0.448 177.143 176.870 -0.292 0.000 1.222 105 L CA -0.748 53.938 54.840 -0.257 0.000 1.028 105 L CB 0.265 42.154 42.059 -0.284 0.000 1.386 105 L HN 0.179 8.151 8.230 -0.429 0.000 0.578 106 W N -0.559 120.734 121.300 -0.012 0.000 2.425 106 W HA -0.229 4.423 4.660 -0.014 0.000 0.277 106 W C 0.393 176.905 176.519 -0.011 0.000 1.231 106 W CA 1.001 58.338 57.345 -0.012 0.000 1.248 106 W CB 0.028 29.483 29.460 -0.009 0.000 1.117 106 W HN -0.180 7.915 8.180 -0.141 0.000 0.568 107 K N -2.025 118.474 120.400 0.165 0.000 2.352 107 K HA 0.371 4.740 4.320 0.082 0.000 0.240 107 K C -1.194 175.426 176.600 0.033 0.000 1.017 107 K CA -1.616 54.724 56.287 0.089 0.000 0.851 107 K CB 2.011 34.563 32.500 0.087 0.000 1.261 107 K HN -0.805 7.528 8.250 0.171 0.020 0.451 108 R N -0.115 120.396 120.500 0.018 0.000 2.585 108 R HA -0.076 4.256 4.340 -0.013 0.000 0.275 108 R C -1.085 175.217 176.300 0.002 0.000 1.018 108 R CA -0.747 55.353 56.100 -0.000 0.000 1.072 108 R CB -0.384 29.916 30.300 -0.001 0.000 0.953 108 R HN 0.373 8.657 8.270 0.024 0.000 0.419 109 P HA 0.158 4.580 4.420 0.002 0.000 0.231 109 P C -2.215 175.082 177.300 -0.005 0.000 1.811 109 P CA -0.582 62.514 63.100 -0.007 0.000 1.051 109 P CB -0.818 30.871 31.700 -0.019 0.000 1.951 110 L N 3.378 124.602 121.223 0.002 0.000 2.326 110 L HA 0.608 5.137 4.340 -0.002 -0.190 0.278 110 L C 0.129 177.002 176.870 0.005 0.000 1.092 110 L CA -0.482 54.359 54.840 0.002 0.000 0.810 110 L CB 1.112 43.173 42.059 0.004 0.000 1.153 110 L HN -0.262 7.918 8.230 0.006 0.053 0.439 111 V N -0.091 119.825 119.914 0.004 0.000 3.141 111 V HA 0.660 4.787 4.120 0.011 0.000 0.312 111 V C -1.721 174.378 176.094 0.008 0.000 1.157 111 V CA -3.091 59.214 62.300 0.008 0.000 1.041 111 V CB 3.653 35.480 31.823 0.007 0.000 1.071 111 V HN 0.781 8.972 8.190 0.001 0.000 0.441 112 T N 3.544 118.105 114.554 0.013 0.000 2.845 112 T HA 0.634 5.160 4.350 0.007 -0.172 0.288 112 T C -0.217 174.492 174.700 0.014 0.000 0.980 112 T CA 0.142 62.249 62.100 0.011 0.000 1.071 112 T CB 0.485 69.360 68.868 0.012 0.000 0.941 112 T HN 0.001 8.251 8.240 0.017 0.000 0.487 113 I N 0.413 120.988 120.570 0.008 0.000 2.910 113 I HA 0.971 5.296 4.170 0.016 -0.146 0.310 113 I C -2.412 173.707 176.117 0.004 0.000 1.043 113 I CA -3.038 58.267 61.300 0.009 0.000 1.053 113 I CB 3.601 41.604 38.000 0.004 0.000 1.242 113 I HN 0.800 9.012 8.210 0.004 0.000 0.452 114 K N 2.452 122.855 120.400 0.004 0.000 2.426 114 K HA 0.780 5.324 4.320 -0.005 -0.227 0.254 114 K C -2.026 174.570 176.600 -0.007 0.000 0.936 114 K CA -1.413 54.873 56.287 -0.002 0.000 0.801 114 K CB 3.655 36.155 32.500 0.000 0.000 1.139 114 K HN 0.261 8.516 8.250 0.009 0.000 0.424 115 I N 6.339 126.900 120.570 -0.016 0.000 2.644 115 I HA 0.391 4.548 4.170 -0.021 0.000 0.291 115 I C -1.166 174.930 176.117 -0.034 0.000 1.180 115 I CA -1.047 60.238 61.300 -0.026 0.000 1.040 115 I CB 3.497 41.478 38.000 -0.032 0.000 1.255 115 I HN 0.392 8.592 8.210 -0.017 0.000 0.422 116 G N 8.588 117.366 108.800 -0.037 0.000 2.225 116 G HA2 -0.430 3.507 3.960 -0.038 0.000 0.267 116 G HA3 -0.430 3.500 3.960 -0.049 0.000 0.267 116 G C 0.076 174.960 174.900 -0.027 0.000 1.024 116 G CA 0.814 45.891 45.100 -0.039 0.000 0.784 116 G HN 1.031 9.300 8.290 -0.035 0.000 0.507 117 G N -3.174 105.614 108.800 -0.019 0.000 2.162 117 G HA2 -0.509 3.444 3.960 -0.011 0.000 0.260 117 G HA3 -0.509 3.443 3.960 -0.014 0.000 0.260 117 G C -0.457 174.435 174.900 -0.014 0.000 0.976 117 G CA 0.118 45.209 45.100 -0.014 0.000 0.655 117 G HN 0.250 8.473 8.290 -0.018 0.056 0.533 118 Q N -0.845 118.945 119.800 -0.017 0.000 2.342 118 Q HA 0.275 4.607 4.340 -0.013 0.000 0.267 118 Q C -1.013 174.979 176.000 -0.013 0.000 1.038 118 Q CA -1.973 53.820 55.803 -0.016 0.000 0.832 118 Q CB 2.979 31.705 28.738 -0.020 0.000 1.323 118 Q HN -0.148 7.928 8.270 -0.020 0.183 0.448 119 L N 2.550 123.767 121.223 -0.010 0.000 2.326 119 L HA 0.685 5.243 4.340 -0.005 -0.221 0.278 119 L C 0.476 177.341 176.870 -0.008 0.000 1.092 119 L CA -0.390 54.446 54.840 -0.007 0.000 0.810 119 L CB 0.654 42.711 42.059 -0.003 0.000 1.153 119 L HN 0.369 8.593 8.230 -0.009 0.000 0.439 120 K N 1.207 121.603 120.400 -0.007 0.000 2.512 120 K HA 0.393 4.707 4.320 -0.009 0.000 0.263 120 K C -1.945 174.652 176.600 -0.005 0.000 0.966 120 K CA -1.993 54.289 56.287 -0.009 0.000 0.851 120 K CB 4.423 36.915 32.500 -0.014 0.000 1.395 120 K HN 0.349 8.596 8.250 -0.005 0.000 0.440 121 E N 1.489 121.686 120.200 -0.005 0.000 2.266 121 E HA 0.497 5.011 4.350 -0.001 -0.165 0.277 121 E C -1.486 175.110 176.600 -0.005 0.000 1.018 121 E CA -0.703 55.695 56.400 -0.003 0.000 0.840 121 E CB 1.584 31.282 29.700 -0.003 0.000 1.082 121 E HN 0.362 8.718 8.360 -0.007 0.000 0.395 122 A N 4.075 126.893 122.820 -0.004 0.000 2.594 122 A HA 0.421 4.850 4.320 -0.008 -0.114 0.291 122 A C -3.037 174.543 177.584 -0.007 0.000 1.105 122 A CA -1.346 50.687 52.037 -0.006 0.000 0.694 122 A CB 4.165 23.161 19.000 -0.006 0.000 1.291 122 A HN 0.696 8.845 8.150 -0.002 0.000 0.410 123 L N 0.631 121.848 121.223 -0.010 0.000 2.282 123 L HA 0.563 5.035 4.340 -0.011 -0.139 0.288 123 L C -1.528 175.333 176.870 -0.015 0.000 1.033 123 L CA -2.428 52.405 54.840 -0.012 0.000 0.807 123 L CB 2.491 44.541 42.059 -0.015 0.000 1.209 123 L HN 0.156 8.379 8.230 -0.010 0.000 0.423 124 L N 6.858 128.071 121.223 -0.017 0.000 2.385 124 L HA -0.015 4.313 4.340 -0.019 0.000 0.281 124 L C -0.745 176.111 176.870 -0.024 0.000 1.106 124 L CA 0.451 55.279 54.840 -0.021 0.000 0.856 124 L CB -0.436 41.608 42.059 -0.025 0.000 1.186 124 L HN 0.204 8.424 8.230 -0.016 0.000 0.453 125 D N 4.840 125.227 120.400 -0.022 0.000 2.420 125 D HA 0.342 4.965 4.640 -0.028 0.000 0.255 125 D C 0.483 176.770 176.300 -0.021 0.000 1.185 125 D CA -1.211 52.774 54.000 -0.024 0.000 0.904 125 D CB 1.238 42.024 40.800 -0.023 0.000 1.102 125 D HN 0.036 8.395 8.370 -0.019 0.000 0.534 126 T N 1.374 115.913 114.554 -0.023 0.000 3.072 126 T HA -0.184 4.158 4.350 -0.014 0.000 0.266 126 T C 0.951 175.641 174.700 -0.018 0.000 1.127 126 T CA 1.709 63.798 62.100 -0.018 0.000 1.107 126 T CB -0.039 68.820 68.868 -0.016 0.000 0.910 126 T HN 0.348 8.572 8.240 -0.027 0.000 0.513 127 G N 0.177 108.963 108.800 -0.024 0.000 2.813 127 G HA2 -0.012 3.934 3.960 -0.023 0.000 0.209 127 G HA3 -0.012 3.930 3.960 -0.031 0.000 0.209 127 G C -1.206 173.680 174.900 -0.023 0.000 1.150 127 G CA -0.389 44.696 45.100 -0.025 0.000 0.785 127 G HN -0.464 8.183 8.290 -0.027 -0.373 0.535 128 A N 0.725 123.534 122.820 -0.019 0.000 2.276 128 A HA 0.184 4.493 4.320 -0.019 0.000 0.316 128 A C -1.308 176.272 177.584 -0.007 0.000 1.229 128 A CA -1.464 50.564 52.037 -0.016 0.000 0.851 128 A CB 1.531 20.522 19.000 -0.015 0.000 1.165 128 A HN -0.750 7.383 8.150 -0.018 0.007 0.513 129 D N 3.263 123.662 120.400 -0.002 0.000 2.144 129 D HA -0.211 4.432 4.640 0.004 0.000 0.200 129 D C -0.493 175.813 176.300 0.010 0.000 0.978 129 D CA 2.495 56.498 54.000 0.005 0.000 0.833 129 D CB 0.246 41.053 40.800 0.011 0.000 0.961 129 D HN 0.514 8.882 8.370 -0.004 0.000 0.470 130 D N -4.531 115.875 120.400 0.011 0.000 2.450 130 D HA 0.192 4.978 4.640 0.020 -0.134 0.238 130 D C -0.145 176.163 176.300 0.013 0.000 1.020 130 D CA -1.031 52.980 54.000 0.018 0.000 1.010 130 D CB 3.096 43.911 40.800 0.026 0.000 1.342 130 D HN -0.625 7.716 8.370 0.007 0.034 0.530 131 T N 1.816 116.382 114.554 0.019 0.000 2.767 131 T HA 0.391 5.046 4.350 0.008 -0.301 0.288 131 T C -1.614 173.097 174.700 0.019 0.000 0.963 131 T CA 0.657 62.767 62.100 0.015 0.000 1.019 131 T CB 1.276 70.155 68.868 0.018 0.000 0.923 131 T HN 0.420 8.730 8.240 0.025 -0.055 0.468 132 V N 7.704 127.623 119.914 0.009 0.000 2.623 132 V HA 0.860 5.221 4.120 0.018 -0.230 0.304 132 V C -2.967 173.126 176.094 -0.001 0.000 1.054 132 V CA -2.668 59.637 62.300 0.009 0.000 0.882 132 V CB 3.194 35.020 31.823 0.006 0.000 1.002 132 V HN 0.498 8.690 8.190 0.003 0.000 0.424 133 I N 7.207 127.774 120.570 -0.004 0.000 2.603 133 I HA 0.555 4.853 4.170 -0.015 -0.137 0.300 133 I C -0.356 175.748 176.117 -0.022 0.000 1.017 133 I CA -3.595 57.696 61.300 -0.016 0.000 1.098 133 I CB 2.551 40.537 38.000 -0.023 0.000 1.279 133 I HN 0.872 9.084 8.210 0.003 0.000 0.437 134 E N 4.744 124.929 120.200 -0.025 0.000 2.438 134 E HA -0.141 4.361 4.350 -0.027 -0.168 0.261 134 E C -0.075 176.502 176.600 -0.039 0.000 1.103 134 E CA 0.682 57.064 56.400 -0.029 0.000 0.959 134 E CB 0.504 30.189 29.700 -0.025 0.000 0.958 134 E HN -0.033 8.666 8.360 -0.023 -0.353 0.447 135 E N -0.275 119.900 120.200 -0.042 0.000 2.765 135 E HA -0.254 4.059 4.350 -0.062 0.000 0.256 135 E C -0.824 175.741 176.600 -0.058 0.000 0.935 135 E CA 1.911 58.279 56.400 -0.053 0.000 0.954 135 E CB -0.173 29.499 29.700 -0.046 0.000 0.908 135 E HN 0.254 8.592 8.360 -0.037 0.000 0.500 136 M N -1.343 118.210 119.600 -0.078 0.000 2.833 136 M HA 0.176 4.614 4.480 -0.069 0.000 0.270 136 M C -2.077 174.150 176.300 -0.121 0.000 1.209 136 M CA -1.021 54.226 55.300 -0.087 0.000 0.826 136 M CB 3.561 36.107 32.600 -0.090 0.000 1.657 136 M HN -0.509 7.729 8.290 -0.087 0.000 0.492 137 S N 0.685 116.316 115.700 -0.115 0.000 2.475 137 S HA 0.315 4.706 4.470 -0.131 0.000 0.281 137 S C -0.890 173.584 174.600 -0.210 0.000 1.198 137 S CA -0.357 57.764 58.200 -0.131 0.000 1.063 137 S CB 0.048 63.208 63.200 -0.068 0.000 0.972 137 S HN 0.003 8.257 8.310 -0.093 0.000 0.486 138 L N 4.100 125.111 121.223 -0.352 0.000 2.354 138 L HA 0.520 4.688 4.340 -0.287 0.000 0.264 138 L C -2.295 174.433 176.870 -0.237 0.000 1.008 138 L CA -3.292 51.282 54.840 -0.444 0.000 0.819 138 L CB 2.274 43.763 42.059 -0.951 0.000 1.339 138 L HN 0.143 8.154 8.230 -0.366 0.000 0.420 139 P HA 0.187 4.644 4.420 0.061 0.000 0.276 139 P C -0.135 177.274 177.300 0.182 0.000 1.244 139 P CA -0.301 62.828 63.100 0.048 0.000 0.801 139 P CB 0.794 32.511 31.700 0.028 0.000 1.006 140 G N -0.293 108.628 108.800 0.202 0.000 2.660 140 G HA2 -0.261 3.788 3.960 0.147 0.000 0.247 140 G HA3 -0.261 3.828 3.960 0.214 0.000 0.247 140 G C -1.358 173.707 174.900 0.275 0.000 1.328 140 G CA -0.694 44.534 45.100 0.213 0.000 0.884 140 G HN -0.192 8.196 8.290 0.164 0.000 0.531 141 R N -0.082 120.516 120.500 0.163 0.000 2.531 141 R HA 0.282 4.668 4.340 0.077 0.000 0.273 141 R C -0.298 176.022 176.300 0.034 0.000 1.070 141 R CA -0.175 55.964 56.100 0.066 0.000 1.112 141 R CB 0.773 31.050 30.300 -0.038 0.000 1.049 141 R HN 0.133 8.479 8.270 0.127 0.000 0.508 142 W N -0.810 120.331 121.300 -0.264 0.000 2.882 142 W HA 0.818 5.322 4.660 -0.512 -0.151 0.345 142 W C -1.577 174.788 176.519 -0.256 0.000 1.125 142 W CA -2.768 54.284 57.345 -0.488 0.000 1.167 142 W CB 2.380 31.262 29.460 -0.963 0.000 1.431 142 W HN -0.063 7.925 8.180 -0.319 0.000 0.543 143 K N -1.926 118.488 120.400 0.023 0.000 2.328 143 K HA 0.626 4.810 4.320 -0.226 0.000 0.246 143 K C -2.278 174.440 176.600 0.196 0.000 0.955 143 K CA -3.298 52.965 56.287 -0.040 0.000 0.817 143 K CB 0.636 33.114 32.500 -0.036 0.000 1.208 143 K HN 0.057 8.364 8.250 0.095 0.000 0.432 144 P HA 0.345 5.004 4.420 0.397 0.000 0.281 144 P C -0.772 176.605 177.300 0.129 0.000 1.249 144 P CA -0.962 62.272 63.100 0.223 0.000 0.810 144 P CB 1.047 32.824 31.700 0.129 0.000 1.008 145 K N 1.082 121.559 120.400 0.128 0.000 2.557 145 K HA 0.263 4.629 4.320 0.078 0.000 0.261 145 K C -2.320 174.337 176.600 0.095 0.000 0.932 145 K CA -0.157 56.185 56.287 0.092 0.000 0.829 145 K CB 3.444 35.993 32.500 0.082 0.000 1.358 145 K HN -0.094 8.247 8.250 0.151 0.000 0.430 146 M N 6.068 125.728 119.600 0.100 0.000 2.268 146 M HA 0.629 5.372 4.480 0.140 -0.179 0.344 146 M C -1.269 175.146 176.300 0.192 0.000 1.106 146 M CA -1.313 54.073 55.300 0.145 0.000 1.010 146 M CB 2.416 35.087 32.600 0.119 0.000 1.649 146 M HN 0.179 8.523 8.290 0.089 0.000 0.443 147 I N 3.353 124.036 120.570 0.188 0.000 2.608 147 I HA 0.508 4.770 4.170 0.153 0.000 0.295 147 I C -2.944 173.177 176.117 0.007 0.000 1.049 147 I CA -2.375 58.997 61.300 0.119 0.000 1.063 147 I CB 4.261 42.286 38.000 0.043 0.000 1.248 147 I HN 0.593 8.906 8.210 0.171 0.000 0.424 148 G N 2.879 111.576 108.800 -0.171 0.000 2.482 148 G HA2 0.790 4.293 3.960 -1.030 0.000 0.317 148 G HA3 0.790 4.082 3.960 -1.112 0.000 0.317 148 G C -1.791 172.850 174.900 -0.431 0.000 1.241 148 G CA -1.276 43.379 45.100 -0.742 0.000 0.967 148 G HN 0.192 8.442 8.290 -0.066 0.000 0.482 149 G N 0.893 109.416 108.800 -0.463 0.000 2.529 149 G HA2 0.337 4.170 3.960 -0.211 0.000 0.238 149 G HA3 0.337 4.184 3.960 -0.188 0.000 0.238 149 G C -2.263 172.507 174.900 -0.216 0.000 1.207 149 G CA -0.926 44.025 45.100 -0.249 0.000 0.928 149 G HN 0.303 8.226 8.290 -0.611 0.000 0.495 150 I N 1.505 121.994 120.570 -0.135 0.000 2.683 150 I HA -0.264 3.851 4.170 -0.092 0.000 0.286 150 I C 0.946 177.003 176.117 -0.099 0.000 1.175 150 I CA 1.755 62.996 61.300 -0.098 0.000 1.429 150 I CB 0.036 37.996 38.000 -0.067 0.000 1.371 150 I HN 0.074 8.213 8.210 -0.117 0.000 0.569 151 G N 5.952 114.705 108.800 -0.079 0.000 2.225 151 G HA2 -0.318 3.622 3.960 -0.033 0.000 0.254 151 G HA3 -0.318 3.612 3.960 -0.049 0.000 0.254 151 G C -0.872 173.993 174.900 -0.058 0.000 0.988 151 G CA -0.446 44.622 45.100 -0.054 0.000 0.625 151 G HN 0.553 8.800 8.290 -0.071 0.000 0.527 152 G N -1.189 107.527 108.800 -0.140 0.000 2.280 152 G HA2 -0.184 3.696 3.960 -0.133 0.000 0.277 152 G HA3 -0.184 3.789 3.960 0.021 0.000 0.277 152 G C -2.858 171.830 174.900 -0.354 0.000 1.288 152 G CA -0.454 44.567 45.100 -0.132 0.000 1.075 152 G HN -0.618 7.478 8.290 -0.203 0.072 0.480 153 F N -0.348 119.604 119.950 0.003 0.000 2.470 153 F HA 0.924 5.846 4.527 0.004 -0.393 0.329 153 F C 0.631 176.434 175.800 0.004 0.000 1.072 153 F CA -1.750 56.252 58.000 0.004 0.000 0.989 153 F CB 3.366 42.369 39.000 0.006 0.000 1.193 153 F HN -0.184 8.309 8.300 0.322 0.000 0.481 154 I N -4.163 116.497 120.570 0.150 0.000 2.785 154 I HA 0.579 4.810 4.170 0.102 0.000 0.302 154 I C -2.060 174.122 176.117 0.108 0.000 1.069 154 I CA -2.018 59.342 61.300 0.100 0.000 1.045 154 I CB 3.832 41.855 38.000 0.040 0.000 1.236 154 I HN 0.740 9.029 8.210 0.131 0.000 0.429 155 K N 2.804 123.250 120.400 0.077 0.000 2.172 155 K HA 0.555 5.224 4.320 0.084 -0.299 0.276 155 K C -0.148 176.471 176.600 0.032 0.000 1.013 155 K CA -0.506 55.821 56.287 0.066 0.000 0.913 155 K CB 0.896 33.433 32.500 0.062 0.000 1.055 155 K HN 0.109 8.399 8.250 0.066 0.000 0.461 156 V N -2.899 117.035 119.914 0.032 0.000 3.160 156 V HA 0.623 4.802 4.120 -0.048 -0.089 0.310 156 V C -1.829 174.244 176.094 -0.035 0.000 1.181 156 V CA -3.425 58.867 62.300 -0.012 0.000 1.047 156 V CB 3.833 35.664 31.823 0.014 0.000 1.068 156 V HN 0.570 8.796 8.190 0.060 0.000 0.441 157 R N -1.004 119.406 120.500 -0.149 0.000 2.294 157 R HA 0.327 4.609 4.340 -0.095 0.000 0.319 157 R C -1.121 175.143 176.300 -0.060 0.000 0.984 157 R CA -1.326 54.615 56.100 -0.265 0.000 0.861 157 R CB 1.298 31.085 30.300 -0.855 0.000 1.104 157 R HN 0.354 8.540 8.270 -0.141 0.000 0.451 158 Q N 5.547 125.362 119.800 0.024 0.000 2.331 158 Q HA 0.207 4.602 4.340 0.091 0.000 0.257 158 Q C -1.669 174.291 176.000 -0.066 0.000 0.957 158 Q CA -0.891 54.937 55.803 0.040 0.000 0.923 158 Q CB 2.171 30.950 28.738 0.069 0.000 1.212 158 Q HN 0.400 8.759 8.270 0.148 0.000 0.443 159 Y N 7.497 127.863 120.300 0.111 0.000 2.352 159 Y HA 0.326 4.960 4.550 0.140 0.000 0.339 159 Y C -0.975 174.967 175.900 0.070 0.000 0.992 159 Y CA -1.117 57.046 58.100 0.105 0.000 1.100 159 Y CB 2.188 40.692 38.460 0.074 0.000 1.192 159 Y HN 0.403 8.869 8.280 0.310 0.000 0.458 160 D N 1.182 121.697 120.400 0.192 0.000 2.217 160 D HA 0.171 4.878 4.640 0.112 0.000 0.248 160 D C -0.401 175.966 176.300 0.111 0.000 1.008 160 D CA -0.587 53.485 54.000 0.121 0.000 0.914 160 D CB 1.961 42.808 40.800 0.080 0.000 1.182 160 D HN 0.075 8.559 8.370 0.190 0.000 0.451 161 Q N -3.376 116.471 119.800 0.078 0.000 2.468 161 Q HA -0.420 3.950 4.340 0.050 0.000 0.289 161 Q C -0.844 175.190 176.000 0.058 0.000 1.299 161 Q CA 0.781 56.620 55.803 0.060 0.000 0.838 161 Q CB -0.869 27.900 28.738 0.053 0.000 1.195 161 Q HN 0.446 8.760 8.270 0.073 0.000 0.456 162 I N -1.207 119.399 120.570 0.059 0.000 2.395 162 I HA 0.079 4.270 4.170 0.035 0.000 0.289 162 I C 0.004 176.136 176.117 0.024 0.000 1.023 162 I CA -2.340 58.983 61.300 0.038 0.000 1.350 162 I CB 0.393 38.414 38.000 0.034 0.000 1.409 162 I HN -0.327 7.923 8.210 0.067 0.000 0.507 163 I N 7.585 128.163 120.570 0.014 0.000 2.471 163 I HA -0.027 4.292 4.170 0.016 -0.140 0.286 163 I C -0.999 175.122 176.117 0.006 0.000 1.079 163 I CA 0.526 61.833 61.300 0.011 0.000 1.398 163 I CB 0.191 38.196 38.000 0.008 0.000 1.403 163 I HN 0.505 8.722 8.210 0.012 0.000 0.530 164 I N 7.551 128.128 120.570 0.012 0.000 2.644 164 I HA 0.645 4.994 4.170 0.004 -0.177 0.291 164 I C -2.787 173.342 176.117 0.020 0.000 1.180 164 I CA -1.723 59.583 61.300 0.010 0.000 1.040 164 I CB 4.332 42.338 38.000 0.010 0.000 1.255 164 I HN 0.332 8.552 8.210 0.016 0.000 0.422 165 E N 7.785 127.997 120.200 0.020 0.000 2.179 165 E HA 0.611 5.151 4.350 0.043 -0.165 0.275 165 E C -1.148 175.476 176.600 0.040 0.000 0.945 165 E CA -1.846 54.575 56.400 0.034 0.000 0.792 165 E CB 3.118 32.834 29.700 0.027 0.000 1.125 165 E HN 0.148 8.516 8.360 0.013 0.000 0.397 166 I N 2.255 122.865 120.570 0.066 0.000 2.420 166 I HA 0.176 4.369 4.170 0.037 0.000 0.282 166 I C -0.299 175.871 176.117 0.089 0.000 1.019 166 I CA -2.241 59.091 61.300 0.054 0.000 1.130 166 I CB -0.277 37.742 38.000 0.032 0.000 1.262 166 I HN 0.597 8.861 8.210 0.090 0.000 0.454 167 A N 6.796 129.659 122.820 0.071 0.000 2.783 167 A HA -0.390 3.972 4.320 0.069 0.000 0.292 167 A C 0.196 177.887 177.584 0.179 0.000 1.495 167 A CA 1.171 53.267 52.037 0.097 0.000 0.787 167 A CB -1.677 17.366 19.000 0.070 0.000 1.017 167 A HN 0.689 8.868 8.150 0.049 0.000 0.516 168 G N -5.462 103.405 108.800 0.112 0.000 2.199 168 G HA2 -0.429 3.688 3.960 0.022 0.000 0.254 168 G HA3 -0.429 3.553 3.960 0.036 0.000 0.254 168 G C -0.368 174.533 174.900 0.002 0.000 0.982 168 G CA 0.320 45.452 45.100 0.053 0.000 0.632 168 G HN 0.433 8.755 8.290 0.083 0.018 0.529 169 H N 2.791 121.863 119.070 0.003 0.000 2.562 169 H HA 0.138 4.696 4.556 0.004 0.000 0.314 169 H C -0.635 174.695 175.328 0.004 0.000 1.079 169 H CA -0.059 55.992 56.048 0.004 0.000 1.349 169 H CB 0.633 30.397 29.762 0.005 0.000 1.432 169 H HN -0.132 8.147 8.280 0.313 0.189 0.479 170 K N 5.719 126.159 120.400 0.067 0.000 2.276 170 K HA -0.028 4.316 4.320 0.040 0.000 0.283 170 K C -1.199 175.434 176.600 0.055 0.000 1.044 170 K CA 0.626 56.940 56.287 0.044 0.000 0.944 170 K CB 0.826 33.334 32.500 0.014 0.000 1.012 170 K HN 0.499 8.765 8.250 0.026 0.000 0.472 171 A N 3.392 126.238 122.820 0.043 0.000 2.515 171 A HA 0.670 5.090 4.320 0.038 -0.077 0.296 171 A C -2.367 175.234 177.584 0.029 0.000 1.094 171 A CA -1.723 50.337 52.037 0.038 0.000 0.718 171 A CB 4.248 23.271 19.000 0.038 0.000 1.307 171 A HN 0.426 8.600 8.150 0.039 0.000 0.408 172 I N -0.519 120.068 120.570 0.028 0.000 2.529 172 I HA 0.647 5.055 4.170 0.027 -0.222 0.284 172 I C -0.444 175.692 176.117 0.032 0.000 1.088 172 I CA -0.742 60.575 61.300 0.028 0.000 1.062 172 I CB 2.053 40.068 38.000 0.025 0.000 1.218 172 I HN -0.033 8.498 8.210 0.029 -0.304 0.442 173 G N 6.068 114.890 108.800 0.037 0.000 2.494 173 G HA2 0.213 4.198 3.960 0.041 0.000 0.308 173 G HA3 0.213 4.195 3.960 0.037 0.000 0.308 173 G C -2.671 172.262 174.900 0.054 0.000 1.263 173 G CA 0.227 45.352 45.100 0.041 0.000 0.840 173 G HN 0.245 8.558 8.290 0.037 0.000 0.479 174 T N 3.182 117.769 114.554 0.056 0.000 2.832 174 T HA 0.357 4.950 4.350 0.094 -0.186 0.296 174 T C -0.601 174.144 174.700 0.076 0.000 0.968 174 T CA 1.142 63.288 62.100 0.076 0.000 1.107 174 T CB 0.809 69.716 68.868 0.066 0.000 0.916 174 T HN 0.017 8.286 8.240 0.048 0.000 0.517 175 V N 6.680 126.659 119.914 0.109 0.000 2.531 175 V HA 0.162 4.323 4.120 0.068 0.000 0.301 175 V C -1.943 174.240 176.094 0.147 0.000 1.034 175 V CA -1.527 60.831 62.300 0.096 0.000 0.865 175 V CB 2.372 34.232 31.823 0.062 0.000 0.995 175 V HN 0.707 8.983 8.190 0.144 0.000 0.424 176 L N 6.632 127.914 121.223 0.099 0.000 2.312 176 L HA 0.644 5.263 4.340 0.127 -0.202 0.281 176 L C -0.933 175.980 176.870 0.073 0.000 1.070 176 L CA -1.134 53.763 54.840 0.095 0.000 0.805 176 L CB 1.308 43.401 42.059 0.058 0.000 1.174 176 L HN 0.476 8.748 8.230 0.070 0.000 0.434 177 V N 0.943 120.901 119.914 0.073 0.000 2.487 177 V HA 0.984 5.324 4.120 0.003 -0.218 0.298 177 V C -0.242 175.833 176.094 -0.031 0.000 1.028 177 V CA -2.230 60.081 62.300 0.018 0.000 0.860 177 V CB 1.859 33.702 31.823 0.033 0.000 0.991 177 V HN 0.247 8.489 8.190 0.086 0.000 0.427 178 G N 5.490 114.270 108.800 -0.034 0.000 2.335 178 G HA2 0.239 4.324 3.960 -0.059 0.000 0.291 178 G HA3 0.239 4.178 3.960 -0.036 0.000 0.291 178 G C -3.336 171.547 174.900 -0.028 0.000 1.261 178 G CA 1.040 46.116 45.100 -0.041 0.000 0.871 178 G HN 0.174 8.448 8.290 -0.027 0.000 0.491 179 P HA 0.165 4.573 4.420 -0.019 0.000 0.214 179 P C -1.565 175.726 177.300 -0.014 0.000 1.826 179 P CA -1.180 61.910 63.100 -0.016 0.000 0.977 179 P CB -1.514 30.179 31.700 -0.012 0.000 1.930 180 T N 1.921 116.465 114.554 -0.016 0.000 2.884 180 T HA 0.119 4.458 4.350 -0.019 0.000 0.298 180 T C -0.193 174.496 174.700 -0.018 0.000 0.998 180 T CA -3.153 58.936 62.100 -0.017 0.000 1.124 180 T CB 1.475 70.334 68.868 -0.016 0.000 0.931 180 T HN -0.277 7.854 8.240 -0.017 0.099 0.531 181 P HA -0.034 4.376 4.420 -0.015 0.000 0.223 181 P C -1.432 175.859 177.300 -0.016 0.000 1.151 181 P CA 0.667 63.757 63.100 -0.017 0.000 0.787 181 P CB 0.371 32.060 31.700 -0.018 0.000 0.788 182 V N -3.761 116.143 119.914 -0.017 0.000 2.733 182 V HA 0.185 4.297 4.120 -0.014 0.000 0.306 182 V C -1.592 174.493 176.094 -0.015 0.000 1.084 182 V CA -2.200 60.090 62.300 -0.016 0.000 0.905 182 V CB 4.547 36.361 31.823 -0.016 0.000 1.010 182 V HN -0.839 7.228 8.190 -0.018 0.112 0.424 183 N N 6.760 125.452 118.700 -0.014 0.000 2.440 183 N HA 0.071 5.101 4.740 -0.013 -0.298 0.265 183 N C -0.333 175.170 175.510 -0.012 0.000 1.239 183 N CA 1.159 54.201 53.050 -0.013 0.000 0.909 183 N CB -0.039 38.440 38.487 -0.013 0.000 1.066 183 N HN 0.473 8.844 8.380 -0.013 0.000 0.474 184 I N -1.563 119.001 120.570 -0.011 0.000 2.436 184 I HA 0.662 4.982 4.170 -0.013 -0.158 0.289 184 I C -1.720 174.392 176.117 -0.007 0.000 1.010 184 I CA -2.019 59.274 61.300 -0.012 0.000 1.098 184 I CB 3.128 41.119 38.000 -0.015 0.000 1.266 184 I HN 0.832 9.036 8.210 -0.010 0.000 0.434 185 I N 5.604 126.169 120.570 -0.008 0.000 2.301 185 I HA 0.284 4.453 4.170 -0.001 0.000 0.292 185 I C -0.156 175.957 176.117 -0.007 0.000 1.046 185 I CA -2.986 58.310 61.300 -0.005 0.000 1.282 185 I CB -1.924 36.072 38.000 -0.007 0.000 1.409 185 I HN 0.445 8.649 8.210 -0.010 0.000 0.484 186 G N 4.995 113.794 108.800 -0.003 0.000 2.557 186 G HA2 0.526 4.665 3.960 -0.007 0.000 0.302 186 G HA3 0.526 4.627 3.960 -0.001 -0.141 0.302 186 G C 0.336 175.236 174.900 -0.001 0.000 1.311 186 G CA -1.604 43.494 45.100 -0.003 0.000 1.030 186 G HN -0.001 8.290 8.290 0.001 0.000 0.509 187 R N -0.887 119.613 120.500 -0.000 0.000 2.152 187 R HA -0.397 3.941 4.340 -0.003 0.000 0.232 187 R C 2.184 178.487 176.300 0.005 0.000 1.117 187 R CA 4.282 60.382 56.100 0.001 0.000 0.981 187 R CB -0.153 30.148 30.300 0.002 0.000 0.870 187 R HN 0.272 8.542 8.270 -0.000 0.000 0.451 188 N N -0.329 118.376 118.700 0.010 0.000 2.149 188 N HA -0.250 4.499 4.740 0.014 0.000 0.188 188 N C 0.976 176.494 175.510 0.014 0.000 1.019 188 N CA 2.917 55.976 53.050 0.014 0.000 0.857 188 N CB -0.758 37.742 38.487 0.020 0.000 0.997 188 N HN -0.507 7.855 8.380 0.010 0.025 0.426 189 L N -1.938 119.292 121.223 0.011 0.000 2.408 189 L HA 0.109 4.458 4.340 0.015 0.000 0.215 189 L C 1.550 178.421 176.870 0.002 0.000 1.081 189 L CA 0.886 55.732 54.840 0.011 0.000 0.840 189 L CB 0.274 42.341 42.059 0.013 0.000 1.002 189 L HN -0.847 7.371 8.230 0.010 0.017 0.468 190 L N -0.728 120.492 121.223 -0.006 0.000 2.079 190 L HA -0.452 3.872 4.340 -0.027 0.000 0.210 190 L C 1.951 178.812 176.870 -0.014 0.000 1.081 190 L CA 3.728 58.557 54.840 -0.017 0.000 0.752 190 L CB -0.529 41.519 42.059 -0.018 0.000 0.896 190 L HN -0.004 8.224 8.230 -0.004 0.000 0.433 191 T N -3.917 110.635 114.554 -0.004 0.000 2.821 191 T HA -0.307 4.041 4.350 -0.003 0.000 0.267 191 T C 2.726 177.429 174.700 0.005 0.000 1.046 191 T CA 3.024 65.124 62.100 0.000 0.000 1.139 191 T CB -0.203 68.668 68.868 0.004 0.000 0.871 191 T HN -0.269 7.962 8.240 -0.001 0.009 0.454 192 Q N 1.361 121.167 119.800 0.010 0.000 2.170 192 Q HA -0.203 4.150 4.340 0.022 0.000 0.203 192 Q C 1.643 177.660 176.000 0.028 0.000 0.976 192 Q CA 2.525 58.341 55.803 0.021 0.000 0.858 192 Q CB -0.090 28.664 28.738 0.026 0.000 0.907 192 Q HN 0.039 8.226 8.270 0.009 0.089 0.433 193 I N -10.050 110.527 120.570 0.011 0.000 3.793 193 I HA 0.157 4.366 4.170 0.065 0.000 0.315 193 I C 0.031 176.130 176.117 -0.029 0.000 1.275 193 I CA -0.540 60.760 61.300 0.001 0.000 1.214 193 I CB 0.189 38.146 38.000 -0.070 0.000 1.018 193 I HN -0.814 7.373 8.210 -0.001 0.023 0.439 194 G N 0.089 108.881 108.800 -0.013 0.000 2.149 194 G HA2 -0.368 3.591 3.960 -0.002 0.000 0.235 194 G HA3 -0.368 3.592 3.960 0.000 0.000 0.235 194 G C -0.418 174.463 174.900 -0.030 0.000 1.018 194 G CA 0.049 45.143 45.100 -0.011 0.000 0.728 194 G HN -0.610 7.494 8.290 -0.007 0.181 0.508 195 A N 0.094 122.889 122.820 -0.042 0.000 2.354 195 A HA 0.196 4.486 4.320 -0.051 0.000 0.269 195 A C -1.107 176.464 177.584 -0.022 0.000 1.109 195 A CA 0.584 52.595 52.037 -0.043 0.000 0.800 195 A CB 0.819 19.788 19.000 -0.051 0.000 1.045 195 A HN -0.479 7.647 8.150 -0.040 0.000 0.489 196 T N -1.023 113.521 114.554 -0.016 0.000 2.906 196 T HA 0.185 4.533 4.350 -0.003 0.000 0.295 196 T C -0.930 173.774 174.700 0.007 0.000 1.075 196 T CA -1.465 60.632 62.100 -0.005 0.000 1.005 196 T CB 2.005 70.869 68.868 -0.007 0.000 1.136 196 T HN -0.169 8.059 8.240 -0.020 0.000 0.498 197 L N 0.880 122.118 121.223 0.025 0.000 2.325 197 L HA 0.306 4.678 4.340 0.053 0.000 0.279 197 L C -0.628 176.288 176.870 0.075 0.000 1.054 197 L CA -0.517 54.361 54.840 0.063 0.000 0.804 197 L CB 0.993 43.113 42.059 0.101 0.000 1.200 197 L HN 0.031 8.274 8.230 0.023 0.000 0.436 198 N N 2.264 121.032 118.700 0.113 0.000 2.336 198 N HA 0.339 5.066 4.740 -0.022 0.000 0.290 198 N C -1.350 174.282 175.510 0.203 0.000 1.058 198 N CA -0.418 52.672 53.050 0.066 0.000 0.865 198 N CB 2.789 41.291 38.487 0.024 0.000 1.581 198 N HN 0.136 8.593 8.380 0.128 0.000 0.480 199 F N 0.000 119.940 119.950 -0.017 0.000 2.286 199 F HA 0.000 4.520 4.527 -0.011 0.000 0.279 199 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 199 F CB 0.000 38.985 39.000 -0.025 0.000 1.145 199 F HN 0.000 8.142 8.300 -0.263 0.000 0.574