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 3nij_1_A DATA FIRST_RESID 115 DATA SEQUENCE VHKHTGRNCG RKFKIGEPLY RCHECGCDDT CVLCIHCFNP KDHVNHHVCT DATA SEQUENCE DICTEFTSGI CDCGDEEAWN SPLHCKAEE 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 115 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 115 V C 0.000 175.854 176.094 -0.400 0.000 1.182 115 V CA 0.000 62.063 62.300 -0.395 0.000 1.235 115 V CB 0.000 31.712 31.823 -0.185 0.000 1.184 116 H N -0.021 119.008 119.070 -0.068 0.000 2.551 116 H HA 0.309 4.865 4.556 0.000 0.000 0.271 116 H C 0.438 175.815 175.328 0.083 0.000 0.984 116 H CA -0.064 55.962 56.048 -0.037 0.000 1.164 116 H CB 0.337 30.030 29.762 -0.115 0.000 1.437 116 H HN 0.621 8.901 8.280 -0.000 0.000 0.550 117 K N 1.559 122.016 120.400 0.095 0.000 2.436 117 K HA 0.023 4.343 4.320 0.001 0.000 0.275 117 K C 0.195 176.852 176.600 0.095 0.000 0.999 117 K CA 0.320 56.633 56.287 0.043 0.000 0.980 117 K CB 0.175 32.661 32.500 -0.023 0.000 0.919 117 K HN 0.510 8.760 8.250 -0.000 0.000 0.484 118 H N -2.313 116.768 119.070 0.019 0.000 3.074 118 H HA 0.107 4.663 4.556 -0.000 0.000 0.227 118 H C -0.932 174.404 175.328 0.013 0.000 1.365 118 H CA -0.803 55.255 56.048 0.016 0.000 1.078 118 H CB -0.727 29.052 29.762 0.028 0.000 2.347 118 H HN 0.496 8.776 8.280 -0.000 0.000 0.567 119 T N -1.023 113.457 114.554 -0.123 0.000 2.777 119 T HA 0.211 4.561 4.350 0.001 0.000 0.273 119 T C 1.662 176.352 174.700 -0.016 0.000 1.016 119 T CA 0.881 62.922 62.100 -0.098 0.000 1.156 119 T CB 0.261 69.093 68.868 -0.061 0.000 1.019 119 T HN 1.384 9.624 8.240 -0.000 0.000 0.503 120 G N 2.909 111.704 108.800 -0.009 0.000 2.168 120 G HA2 -0.286 3.675 3.960 0.001 0.000 0.263 120 G HA3 -0.286 3.675 3.960 0.001 0.000 0.263 120 G C 0.058 174.997 174.900 0.065 0.000 0.977 120 G CA 0.474 45.589 45.100 0.025 0.000 0.659 120 G HN 1.266 9.556 8.290 -0.000 0.000 0.533 121 R N -1.023 119.553 120.500 0.126 0.000 2.781 121 R HA 0.628 4.968 4.340 0.001 0.000 0.269 121 R C 0.014 176.470 176.300 0.260 0.000 1.025 121 R CA -0.618 55.572 56.100 0.150 0.000 0.914 121 R CB 0.360 30.726 30.300 0.110 0.000 1.236 121 R HN 0.199 8.469 8.270 -0.000 0.000 0.465 122 N N 0.123 118.905 118.700 0.135 0.000 2.415 122 N HA -0.042 4.698 4.740 0.001 0.000 0.248 122 N C 0.484 175.856 175.510 -0.230 0.000 1.271 122 N CA -0.287 52.794 53.050 0.053 0.000 0.913 122 N CB 1.280 39.791 38.487 0.040 0.000 1.129 122 N HN 0.744 9.124 8.380 -0.000 0.000 0.444 123 C N 1.209 120.147 119.300 -0.603 0.000 2.548 123 C HA 0.140 4.600 4.460 0.001 0.000 0.284 123 C C 2.016 176.832 174.990 -0.290 0.000 1.252 123 C CA 2.101 60.633 59.018 -0.810 0.000 1.725 123 C CB -1.910 25.458 27.740 -0.619 0.000 2.098 123 C HN 0.985 9.215 8.230 -0.000 0.000 0.471 124 G N 0.553 109.256 108.800 -0.161 0.000 2.168 124 G HA2 -0.325 3.635 3.960 0.001 0.000 0.263 124 G HA3 -0.325 3.635 3.960 0.001 0.000 0.263 124 G C 0.420 175.251 174.900 -0.115 0.000 0.977 124 G CA 0.660 45.706 45.100 -0.091 0.000 0.659 124 G HN 0.985 9.275 8.290 -0.000 0.000 0.533 125 R N 0.401 120.799 120.500 -0.170 0.000 2.480 125 R HA 0.288 4.628 4.340 0.001 0.000 0.303 125 R C 0.662 176.768 176.300 -0.323 0.000 0.985 125 R CA 0.114 56.092 56.100 -0.204 0.000 1.051 125 R CB 0.240 30.418 30.300 -0.205 0.000 0.935 125 R HN 0.178 8.448 8.270 -0.000 0.000 0.410 126 K N 4.723 125.003 120.400 -0.199 0.000 2.368 126 K HA 0.072 4.392 4.320 0.001 0.000 0.282 126 K C -1.100 175.379 176.600 -0.201 0.000 1.035 126 K CA 0.020 56.219 56.287 -0.147 0.000 0.973 126 K CB 0.366 32.845 32.500 -0.035 0.000 0.957 126 K HN 0.315 8.565 8.250 -0.000 0.000 0.474 127 F N 3.109 123.079 119.950 0.033 0.000 2.418 127 F HA 0.271 4.798 4.527 -0.001 0.000 0.341 127 F C 0.851 176.661 175.800 0.015 0.000 1.120 127 F CA 0.051 58.067 58.000 0.027 0.000 1.232 127 F CB 0.878 39.892 39.000 0.022 0.000 1.175 127 F HN 0.338 8.638 8.300 -0.000 0.000 0.569 128 K N 2.342 122.862 120.400 0.200 0.000 2.156 128 K HA 0.528 4.849 4.320 0.001 0.000 0.250 128 K C -0.585 176.070 176.600 0.092 0.000 0.955 128 K CA -0.920 55.432 56.287 0.109 0.000 0.855 128 K CB 1.647 34.190 32.500 0.072 0.000 1.101 128 K HN 0.440 8.690 8.250 -0.000 0.000 0.434 129 I N 1.953 122.549 120.570 0.044 0.000 2.821 129 I HA -0.144 4.027 4.170 0.001 0.000 0.294 129 I C 1.289 177.416 176.117 0.017 0.000 1.210 129 I CA 1.327 62.636 61.300 0.014 0.000 1.430 129 I CB -0.058 37.933 38.000 -0.015 0.000 1.356 129 I HN 1.041 9.251 8.210 -0.000 0.000 0.563 130 G N 3.968 112.771 108.800 0.006 0.000 2.175 130 G HA2 -0.212 3.749 3.960 0.001 0.000 0.244 130 G HA3 -0.212 3.749 3.960 0.001 0.000 0.244 130 G C 0.103 175.008 174.900 0.007 0.000 0.982 130 G CA -0.396 44.705 45.100 0.001 0.000 0.641 130 G HN 0.639 8.929 8.290 -0.000 0.000 0.527 131 E N 1.798 122.019 120.200 0.035 0.000 2.349 131 E HA 0.420 4.770 4.350 0.001 0.000 0.265 131 E C -2.281 174.323 176.600 0.007 0.000 1.064 131 E CA -1.698 54.740 56.400 0.063 0.000 0.886 131 E CB 1.349 31.149 29.700 0.167 0.000 1.036 131 E HN 0.207 8.567 8.360 -0.000 0.000 0.413 132 P HA 0.131 4.551 4.420 -0.000 0.000 0.280 132 P C -1.073 176.148 177.300 -0.131 0.000 1.244 132 P CA -0.312 62.706 63.100 -0.136 0.000 0.784 132 P CB 0.475 32.103 31.700 -0.121 0.000 0.913 133 L N 1.642 122.637 121.223 -0.381 0.000 2.381 133 L HA 0.666 5.007 4.340 0.001 0.000 0.268 133 L C -1.231 175.367 176.870 -0.452 0.000 0.997 133 L CA -1.031 53.572 54.840 -0.395 0.000 0.818 133 L CB 1.548 43.142 42.059 -0.776 0.000 1.310 133 L HN 0.185 8.415 8.230 -0.000 0.000 0.416 134 Y N 1.392 121.592 120.300 -0.167 0.000 2.341 134 Y HA 0.730 5.279 4.550 -0.002 0.000 0.338 134 Y C 0.094 175.973 175.900 -0.035 0.000 0.965 134 Y CA -0.543 57.412 58.100 -0.242 0.000 1.108 134 Y CB 1.974 40.105 38.460 -0.549 0.000 1.180 134 Y HN 0.528 8.808 8.280 -0.000 0.000 0.458 135 R N 1.649 122.195 120.500 0.077 0.000 2.803 135 R HA 0.730 5.070 4.340 0.001 0.000 0.276 135 R C -1.561 174.850 176.300 0.184 0.000 0.978 135 R CA -0.853 55.351 56.100 0.173 0.000 0.939 135 R CB 2.223 32.575 30.300 0.088 0.000 1.179 135 R HN 0.714 8.984 8.270 -0.000 0.000 0.472 136 C N 2.014 121.480 119.300 0.277 0.000 2.397 136 C HA 0.248 4.708 4.460 0.001 0.000 0.325 136 C C 1.481 176.637 174.990 0.277 0.000 1.201 136 C CA -0.486 58.697 59.018 0.275 0.000 1.377 136 C CB 0.146 28.048 27.740 0.269 0.000 2.038 136 C HN 1.083 9.313 8.230 -0.000 0.000 0.457 137 H N 2.510 121.680 119.070 0.167 0.000 2.319 137 H HA -0.124 4.432 4.556 -0.001 0.000 0.297 137 H C 1.546 176.929 175.328 0.092 0.000 1.097 137 H CA 2.993 59.103 56.048 0.103 0.000 1.285 137 H CB 0.502 30.304 29.762 0.066 0.000 1.368 137 H HN 0.822 9.102 8.280 -0.000 0.000 0.495 138 E N -0.752 119.495 120.200 0.078 0.000 2.046 138 E HA -0.071 4.280 4.350 0.001 0.000 0.190 138 E C 2.603 179.241 176.600 0.063 0.000 0.982 138 E CA 1.396 57.778 56.400 -0.031 0.000 0.800 138 E CB -0.443 29.153 29.700 -0.174 0.000 0.756 138 E HN 0.494 8.854 8.360 -0.000 0.000 0.449 139 C N 0.501 119.948 119.300 0.246 0.000 2.467 139 C HA 0.221 4.681 4.460 0.001 0.000 0.279 139 C C 1.581 176.876 174.990 0.508 0.000 1.347 139 C CA 0.029 59.298 59.018 0.419 0.000 1.748 139 C CB -1.149 26.947 27.740 0.593 0.000 1.977 139 C HN 0.356 8.586 8.230 -0.000 0.000 0.501 140 G N -0.613 108.415 108.800 0.381 0.000 2.378 140 G HA2 0.294 4.254 3.960 0.001 0.000 0.255 140 G HA3 0.294 4.254 3.960 0.001 0.000 0.255 140 G C 0.770 175.617 174.900 -0.089 0.000 1.270 140 G CA -0.244 44.885 45.100 0.048 0.000 0.876 140 G HN 0.466 8.756 8.290 -0.000 0.000 0.521 141 C N 1.590 120.763 119.300 -0.212 0.000 2.413 141 C HA 0.039 4.499 4.460 0.001 0.000 0.277 141 C C 1.345 176.250 174.990 -0.141 0.000 1.228 141 C CA 1.508 60.431 59.018 -0.158 0.000 1.731 141 C CB -0.825 26.802 27.740 -0.188 0.000 2.042 141 C HN 0.917 9.147 8.230 -0.000 0.000 0.468 142 D N -1.894 118.407 120.400 -0.164 0.000 2.714 142 D HA 0.241 4.881 4.640 0.001 0.000 0.278 142 D C -0.366 175.873 176.300 -0.102 0.000 1.102 142 D CA -0.476 53.456 54.000 -0.114 0.000 1.108 142 D CB -0.077 40.668 40.800 -0.092 0.000 1.444 142 D HN -0.179 8.191 8.370 -0.000 0.000 0.568 143 D N -1.774 118.590 120.400 -0.060 0.000 2.363 143 D HA 0.017 4.657 4.640 0.001 0.000 0.226 143 D C 1.224 177.498 176.300 -0.044 0.000 1.020 143 D CA 1.109 55.089 54.000 -0.033 0.000 0.892 143 D CB -0.006 40.787 40.800 -0.011 0.000 0.900 143 D HN 0.456 8.826 8.370 -0.000 0.000 0.531 144 T N -3.193 111.319 114.554 -0.069 0.000 3.086 144 T HA 0.105 4.455 4.350 0.001 0.000 0.250 144 T C 0.771 175.423 174.700 -0.079 0.000 1.074 144 T CA -0.366 61.698 62.100 -0.060 0.000 0.988 144 T CB -0.592 68.245 68.868 -0.051 0.000 0.988 144 T HN -0.024 8.216 8.240 -0.000 0.000 0.530 145 C N 3.573 122.779 119.300 -0.157 0.000 2.373 145 C HA 0.763 5.224 4.460 0.001 0.000 0.354 145 C C 0.506 175.468 174.990 -0.046 0.000 1.249 145 C CA -1.172 57.659 59.018 -0.311 0.000 1.784 145 C CB -0.854 26.425 27.740 -0.767 0.000 2.408 145 C HN 0.587 8.817 8.230 -0.000 0.000 0.542 146 V N 2.937 122.980 119.914 0.215 0.000 3.078 146 V HA 0.813 4.934 4.120 0.001 0.000 0.311 146 V C -0.963 175.527 176.094 0.660 0.000 1.138 146 V CA -0.836 61.716 62.300 0.420 0.000 1.007 146 V CB 1.783 33.721 31.823 0.191 0.000 1.045 146 V HN 0.680 8.870 8.190 -0.000 0.000 0.432 147 L N 2.770 124.343 121.223 0.583 0.000 2.381 147 L HA 0.732 5.072 4.340 0.001 0.000 0.268 147 L C 0.380 177.606 176.870 0.594 0.000 0.997 147 L CA -0.542 54.606 54.840 0.514 0.000 0.818 147 L CB 1.993 44.276 42.059 0.373 0.000 1.310 147 L HN 1.150 9.380 8.230 -0.000 0.000 0.416 148 C N 0.482 120.065 119.300 0.472 0.000 2.470 148 C HA 0.354 4.815 4.460 0.001 0.000 0.350 148 C C 1.827 176.961 174.990 0.239 0.000 1.341 148 C CA -0.619 58.652 59.018 0.421 0.000 2.440 148 C CB 0.462 28.235 27.740 0.055 0.000 2.295 148 C HN 0.983 9.213 8.230 -0.000 0.000 0.645 149 I N 0.318 120.954 120.570 0.109 0.000 2.493 149 I HA -0.136 4.034 4.170 0.001 0.000 0.254 149 I C 2.308 178.319 176.117 -0.177 0.000 1.160 149 I CA 1.448 62.721 61.300 -0.044 0.000 1.445 149 I CB -0.289 37.671 38.000 -0.067 0.000 1.086 149 I HN 0.803 9.013 8.210 -0.000 0.000 0.433 150 H N -1.496 117.561 119.070 -0.021 0.000 2.529 150 H HA -0.015 4.541 4.556 0.001 0.000 0.277 150 H C 2.022 177.363 175.328 0.021 0.000 0.999 150 H CA 1.062 57.065 56.048 -0.075 0.000 1.256 150 H CB 0.105 29.679 29.762 -0.312 0.000 1.402 150 H HN 0.386 8.666 8.280 -0.000 0.000 0.566 151 C N -0.587 118.793 119.300 0.133 0.000 2.563 151 C HA 0.121 4.581 4.460 0.001 0.000 0.346 151 C C 0.870 175.892 174.990 0.053 0.000 1.334 151 C CA -0.705 58.389 59.018 0.127 0.000 1.938 151 C CB -0.626 27.217 27.740 0.172 0.000 2.445 151 C HN 0.440 8.670 8.230 -0.000 0.000 0.541 152 F N 3.649 123.515 119.950 -0.140 0.000 2.590 152 F HA 0.217 4.740 4.527 -0.007 0.000 0.389 152 F C 0.214 175.900 175.800 -0.190 0.000 1.049 152 F CA 0.490 58.340 58.000 -0.249 0.000 1.199 152 F CB 0.069 38.657 39.000 -0.687 0.000 1.058 152 F HN 0.189 8.489 8.300 -0.000 0.000 0.556 153 N N 8.406 126.679 118.700 -0.711 0.000 2.446 153 N HA 0.325 5.066 4.740 0.001 0.000 0.265 153 N C -2.104 172.939 175.510 -0.778 0.000 0.975 153 N CA -2.308 50.407 53.050 -0.558 0.000 0.928 153 N CB 1.911 40.210 38.487 -0.314 0.000 1.160 153 N HN 0.235 8.615 8.380 -0.000 0.000 0.495 154 P HA -0.130 4.290 4.420 -0.000 0.000 0.219 154 P C 1.126 178.267 177.300 -0.265 0.000 1.146 154 P CA 1.091 63.999 63.100 -0.320 0.000 0.808 154 P CB 0.474 32.132 31.700 -0.069 0.000 0.779 155 K N -0.153 120.082 120.400 -0.273 0.000 2.211 155 K HA -0.178 4.142 4.320 0.001 0.000 0.204 155 K C 1.117 177.515 176.600 -0.338 0.000 1.047 155 K CA 1.432 57.568 56.287 -0.252 0.000 0.935 155 K CB -0.307 32.059 32.500 -0.225 0.000 0.728 155 K HN 0.060 8.309 8.250 -0.000 0.000 0.452 156 D N -0.563 119.537 120.400 -0.500 0.000 2.317 156 D HA -0.064 4.577 4.640 0.001 0.000 0.211 156 D C 0.435 176.145 176.300 -0.983 0.000 0.966 156 D CA 0.934 54.492 54.000 -0.737 0.000 0.876 156 D CB 0.210 40.412 40.800 -0.996 0.000 0.927 156 D HN 0.372 8.742 8.370 -0.000 0.000 0.519 157 H N -0.314 118.509 119.070 -0.411 0.000 2.651 157 H HA 0.209 4.763 4.556 -0.004 0.000 0.241 157 H C -0.142 174.966 175.328 -0.367 0.000 1.225 157 H CA -0.240 55.508 56.048 -0.501 0.000 0.942 157 H CB 0.436 30.168 29.762 -0.051 0.000 1.996 157 H HN -0.161 8.119 8.280 -0.000 0.000 0.600 158 V N 1.894 121.629 119.914 -0.298 0.000 2.493 158 V HA -0.121 4.000 4.120 0.001 0.000 0.292 158 V C 0.895 176.968 176.094 -0.035 0.000 1.016 158 V CA 0.646 62.874 62.300 -0.121 0.000 1.097 158 V CB -0.465 31.293 31.823 -0.109 0.000 0.947 158 V HN 0.759 8.949 8.190 -0.000 0.000 0.479 159 N N 1.519 120.237 118.700 0.029 0.000 2.732 159 N HA -0.205 4.535 4.740 0.001 0.000 0.250 159 N C 0.343 175.915 175.510 0.103 0.000 1.097 159 N CA 0.802 53.877 53.050 0.043 0.000 0.812 159 N CB -1.031 37.480 38.487 0.040 0.000 1.148 159 N HN 0.877 9.257 8.380 -0.000 0.000 0.572 160 H N -0.479 118.603 119.070 0.020 0.000 2.660 160 H HA 0.100 4.660 4.556 0.006 0.000 0.374 160 H C 0.088 175.395 175.328 -0.036 0.000 1.291 160 H CA -0.211 55.883 56.048 0.078 0.000 1.437 160 H CB 0.443 30.352 29.762 0.244 0.000 1.509 160 H HN 0.208 8.488 8.280 -0.000 0.000 0.614 161 H N 0.638 119.860 119.070 0.253 0.000 2.788 161 H HA 0.172 4.733 4.556 0.007 0.000 0.254 161 H C -0.653 174.777 175.328 0.170 0.000 1.541 161 H CA -0.317 55.830 56.048 0.165 0.000 1.295 161 H CB -0.158 29.661 29.762 0.095 0.000 1.592 161 H HN 0.116 8.396 8.280 -0.000 0.000 0.545 162 V N 2.217 122.259 119.914 0.212 0.000 2.432 162 V HA 0.037 4.157 4.120 0.001 0.000 0.275 162 V C 0.232 176.369 176.094 0.071 0.000 1.043 162 V CA -0.626 61.769 62.300 0.160 0.000 0.925 162 V CB 1.211 33.153 31.823 0.198 0.000 0.985 162 V HN 0.770 8.960 8.190 -0.000 0.000 0.466 163 C N 5.571 124.885 119.300 0.024 0.000 2.239 163 C HA 0.635 5.095 4.460 0.001 0.000 0.323 163 C C 0.625 175.507 174.990 -0.180 0.000 1.205 163 C CA -0.344 58.645 59.018 -0.049 0.000 1.584 163 C CB -0.138 27.591 27.740 -0.020 0.000 2.201 163 C HN 1.000 9.230 8.230 -0.000 0.000 0.475 164 T N 4.749 119.140 114.554 -0.272 0.000 2.743 164 T HA 0.438 4.788 4.350 0.001 0.000 0.292 164 T C -0.402 174.078 174.700 -0.367 0.000 0.972 164 T CA -0.116 61.675 62.100 -0.516 0.000 0.967 164 T CB 0.256 68.572 68.868 -0.919 0.000 0.926 164 T HN 0.806 9.046 8.240 -0.000 0.000 0.459 165 D N 3.267 123.450 120.400 -0.361 0.000 2.384 165 D HA 0.455 5.095 4.640 0.001 0.000 0.250 165 D C -0.114 176.036 176.300 -0.250 0.000 1.029 165 D CA -0.569 53.282 54.000 -0.249 0.000 0.990 165 D CB 1.493 42.173 40.800 -0.200 0.000 1.175 165 D HN 0.438 8.808 8.370 -0.000 0.000 0.532 166 I N 1.291 121.760 120.570 -0.168 0.000 2.354 166 I HA 0.103 4.274 4.170 0.001 0.000 0.292 166 I C 0.562 176.613 176.117 -0.111 0.000 0.989 166 I CA -0.603 60.619 61.300 -0.130 0.000 1.188 166 I CB 1.029 38.978 38.000 -0.085 0.000 1.342 166 I HN 0.325 8.535 8.210 -0.000 0.000 0.457 167 C N 7.429 126.661 119.300 -0.112 0.000 2.653 167 C HA 0.444 4.904 4.460 0.001 0.000 0.421 167 C C 1.224 176.193 174.990 -0.035 0.000 1.334 167 C CA 0.107 59.071 59.018 -0.091 0.000 1.885 167 C CB -0.510 27.184 27.740 -0.075 0.000 2.645 167 C HN 1.002 9.232 8.230 -0.000 0.000 0.601 168 T N 1.666 116.211 114.554 -0.014 0.000 2.844 168 T HA 0.325 4.676 4.350 0.001 0.000 0.274 168 T C 0.991 175.660 174.700 -0.053 0.000 0.991 168 T CA -0.126 61.972 62.100 -0.003 0.000 0.983 168 T CB 0.795 69.711 68.868 0.080 0.000 1.310 168 T HN 0.790 9.030 8.240 -0.000 0.000 0.596 169 E N -0.347 119.748 120.200 -0.175 0.000 2.077 169 E HA -0.112 4.238 4.350 0.001 0.000 0.193 169 E C 1.521 177.926 176.600 -0.325 0.000 0.989 169 E CA 1.349 57.544 56.400 -0.342 0.000 0.800 169 E CB -0.233 29.093 29.700 -0.624 0.000 0.746 169 E HN 0.695 9.055 8.360 -0.000 0.000 0.452 170 F N 0.804 120.747 119.950 -0.010 0.000 2.118 170 F HA -0.049 4.478 4.527 -0.000 0.000 0.293 170 F C 2.088 177.879 175.800 -0.014 0.000 1.102 170 F CA 1.086 59.079 58.000 -0.012 0.000 1.247 170 F CB -0.583 38.407 39.000 -0.017 0.000 1.017 170 F HN -0.052 8.248 8.300 -0.000 0.000 0.475 171 T N -0.103 114.549 114.554 0.164 0.000 4.508 171 T HA 0.177 4.528 4.350 0.001 0.000 0.232 171 T C 0.087 174.805 174.700 0.030 0.000 1.027 171 T CA -0.409 61.729 62.100 0.063 0.000 0.999 171 T CB -1.180 67.692 68.868 0.006 0.000 1.402 171 T HN 0.148 8.388 8.240 -0.000 0.000 1.003 172 S N 0.384 116.118 115.700 0.057 0.000 2.457 172 S HA 0.823 5.293 4.470 0.001 0.000 0.289 172 S C 0.357 175.023 174.600 0.110 0.000 1.163 172 S CA -0.421 57.826 58.200 0.079 0.000 1.078 172 S CB 1.555 64.787 63.200 0.054 0.000 0.987 172 S HN 0.899 9.209 8.310 -0.000 0.000 0.482 173 G N 1.840 110.761 108.800 0.201 0.000 2.578 173 G HA2 0.599 4.559 3.960 0.001 0.000 0.302 173 G HA3 0.599 4.559 3.960 0.001 0.000 0.302 173 G C -1.259 173.848 174.900 0.345 0.000 1.243 173 G CA -0.500 44.734 45.100 0.223 0.000 0.843 173 G HN 1.273 9.563 8.290 -0.000 0.000 0.486 174 I N -2.257 118.483 120.570 0.284 0.000 2.785 174 I HA 0.706 4.876 4.170 0.001 0.000 0.302 174 I C 0.043 176.296 176.117 0.228 0.000 1.069 174 I CA -1.182 60.196 61.300 0.129 0.000 1.045 174 I CB 1.938 39.959 38.000 0.036 0.000 1.236 174 I HN 0.656 8.866 8.210 -0.000 0.000 0.429 175 C N 3.832 123.118 119.300 -0.023 0.000 2.653 175 C HA 0.205 4.665 4.460 0.001 0.000 0.421 175 C C 1.106 176.208 174.990 0.187 0.000 1.334 175 C CA 0.148 59.253 59.018 0.145 0.000 1.885 175 C CB -0.429 27.282 27.740 -0.048 0.000 2.645 175 C HN 0.908 9.138 8.230 -0.000 0.000 0.601 176 D N 2.782 123.397 120.400 0.359 0.000 2.369 176 D HA 0.070 4.710 4.640 0.001 0.000 0.211 176 D C 0.763 177.407 176.300 0.573 0.000 1.077 176 D CA 0.141 54.385 54.000 0.407 0.000 0.842 176 D CB -0.089 40.924 40.800 0.355 0.000 0.947 176 D HN 0.704 9.074 8.370 -0.000 0.000 0.509 177 C N 0.981 120.510 119.300 0.383 0.000 2.523 177 C HA 0.291 4.752 4.460 0.001 0.000 0.406 177 C C 1.955 177.117 174.990 0.287 0.000 1.449 177 C CA 1.560 60.727 59.018 0.249 0.000 1.588 177 C CB -1.346 26.517 27.740 0.205 0.000 2.514 177 C HN 0.749 8.979 8.230 -0.000 0.000 0.606 178 G N 4.690 113.656 108.800 0.278 0.000 2.199 178 G HA2 -0.205 3.756 3.960 0.001 0.000 0.254 178 G HA3 -0.205 3.756 3.960 0.001 0.000 0.254 178 G C -0.078 174.958 174.900 0.227 0.000 0.982 178 G CA 0.439 45.697 45.100 0.264 0.000 0.632 178 G HN 0.899 9.189 8.290 -0.000 0.000 0.529 179 D N 0.959 121.528 120.400 0.282 0.000 2.441 179 D HA 0.418 5.058 4.640 0.001 0.000 0.221 179 D C 1.489 177.954 176.300 0.274 0.000 1.156 179 D CA -0.500 53.629 54.000 0.215 0.000 0.896 179 D CB 0.492 41.385 40.800 0.153 0.000 1.028 179 D HN 0.196 8.566 8.370 -0.000 0.000 0.509 180 E N 2.381 122.702 120.200 0.201 0.000 2.268 180 E HA -0.135 4.216 4.350 0.001 0.000 0.195 180 E C 0.900 177.581 176.600 0.135 0.000 0.995 180 E CA 0.622 57.144 56.400 0.203 0.000 0.836 180 E CB 0.261 30.035 29.700 0.124 0.000 0.763 180 E HN 0.686 9.046 8.360 -0.000 0.000 0.491 181 E N -0.188 120.048 120.200 0.061 0.000 2.511 181 E HA 0.012 4.362 4.350 0.001 0.000 0.196 181 E C 1.197 177.738 176.600 -0.100 0.000 1.066 181 E CA 0.278 56.675 56.400 -0.004 0.000 0.871 181 E CB 0.214 29.910 29.700 -0.008 0.000 0.863 181 E HN 0.107 8.467 8.360 -0.000 0.000 0.520 182 A N -0.119 122.579 122.820 -0.203 0.000 2.348 182 A HA 0.123 4.443 4.320 0.001 0.000 0.224 182 A C -0.350 176.664 177.584 -0.950 0.000 1.227 182 A CA -0.252 51.422 52.037 -0.605 0.000 0.885 182 A CB 0.125 18.679 19.000 -0.744 0.000 0.933 182 A HN 0.152 8.302 8.150 -0.000 0.000 0.506 183 W N -1.314 120.015 121.300 0.047 0.000 3.032 183 W HA 0.469 5.132 4.660 0.005 0.000 0.335 183 W C 0.246 176.788 176.519 0.039 0.000 1.154 183 W CA -0.917 56.461 57.345 0.056 0.000 1.204 183 W CB 1.080 30.584 29.460 0.073 0.000 1.416 183 W HN -0.070 8.110 8.180 -0.000 0.000 0.521 184 N N 0.351 119.222 118.700 0.284 0.000 2.405 184 N HA 0.052 4.792 4.740 0.001 0.000 0.175 184 N C -0.066 175.536 175.510 0.153 0.000 1.051 184 N CA 0.478 53.625 53.050 0.161 0.000 0.899 184 N CB 0.441 38.993 38.487 0.109 0.000 1.000 184 N HN 0.139 8.519 8.380 -0.000 0.000 0.451 185 S N 1.290 117.107 115.700 0.194 0.000 2.568 185 S HA 0.476 4.946 4.470 0.001 0.000 0.302 185 S C -2.593 172.048 174.600 0.069 0.000 1.082 185 S CA -1.063 57.209 58.200 0.120 0.000 1.009 185 S CB 2.481 65.756 63.200 0.125 0.000 1.069 185 S HN 0.030 8.340 8.310 -0.000 0.000 0.500 186 P HA 0.230 4.650 4.420 -0.000 0.000 0.271 186 P C -1.018 176.115 177.300 -0.278 0.000 1.226 186 P CA -0.114 62.912 63.100 -0.123 0.000 0.765 186 P CB 0.290 31.909 31.700 -0.134 0.000 0.835 187 L N 3.897 124.915 121.223 -0.342 0.000 2.387 187 L HA 0.396 4.736 4.340 0.001 0.000 0.266 187 L C 0.922 177.450 176.870 -0.569 0.000 1.059 187 L CA -0.778 53.819 54.840 -0.404 0.000 0.801 187 L CB 0.713 42.523 42.059 -0.414 0.000 1.223 187 L HN 0.438 8.668 8.230 -0.000 0.000 0.456 188 H N 0.434 119.386 119.070 -0.196 0.000 2.791 188 H HA 0.101 4.659 4.556 0.002 0.000 0.272 188 H C -0.692 174.543 175.328 -0.155 0.000 1.188 188 H CA -0.654 55.299 56.048 -0.158 0.000 1.436 188 H CB 1.360 31.028 29.762 -0.157 0.000 1.467 188 H HN 0.595 8.875 8.280 -0.000 0.000 0.500 189 C N 3.531 122.794 119.300 -0.061 0.000 2.334 189 C HA -0.103 4.357 4.460 0.001 0.000 0.395 189 C C 2.295 177.269 174.990 -0.028 0.000 1.507 189 C CA 0.491 59.483 59.018 -0.044 0.000 1.494 189 C CB -0.471 27.221 27.740 -0.079 0.000 2.509 189 C HN 0.865 9.095 8.230 -0.000 0.000 0.599 190 K N 3.558 123.945 120.400 -0.022 0.000 2.097 190 K HA -0.134 4.187 4.320 0.001 0.000 0.206 190 K C 2.032 178.649 176.600 0.028 0.000 1.049 190 K CA 1.700 57.977 56.287 -0.016 0.000 0.933 190 K CB -0.178 32.309 32.500 -0.022 0.000 0.717 190 K HN 0.877 9.127 8.250 -0.000 0.000 0.442 191 A N 0.857 123.719 122.820 0.069 0.000 2.019 191 A HA -0.158 4.162 4.320 0.001 0.000 0.219 191 A C 1.804 179.405 177.584 0.029 0.000 1.164 191 A CA 1.548 53.642 52.037 0.095 0.000 0.644 191 A CB -0.295 18.805 19.000 0.168 0.000 0.805 191 A HN 0.305 8.455 8.150 -0.000 0.000 0.449 192 E N 0.431 120.624 120.200 -0.011 0.000 2.358 192 E HA -0.043 4.307 4.350 0.001 0.000 0.195 192 E C 0.978 177.563 176.600 -0.026 0.000 1.010 192 E CA 0.792 57.170 56.400 -0.038 0.000 0.856 192 E CB -0.009 29.651 29.700 -0.067 0.000 0.795 192 E HN 0.883 9.243 8.360 -0.000 0.000 0.504 193 E N 0.000 120.189 120.200 -0.018 0.000 2.725 193 E HA 0.000 4.350 4.350 0.001 0.000 0.291 193 E CA 0.000 56.386 56.400 -0.023 0.000 0.976 193 E CB 0.000 29.678 29.700 -0.036 0.000 0.812 193 E HN 0.000 8.360 8.360 -0.000 0.000 0.440