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 1s4z_14_A DATA FIRST_RESID 102 DATA SEQUENCE HMKEESEKPR GFARGLEPER IIGATDSSGE LMFLMKWKNS DEADLVPAKE DATA SEQUENCE ANVKCPQVVI SFYEERLTWH SYPSD 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 102 H HA 0.000 4.551 4.556 -0.008 0.000 0.000 102 H C 0.000 175.322 175.328 -0.010 0.000 0.000 102 H CA 0.000 56.044 56.048 -0.008 0.000 0.000 102 H CB 0.000 29.760 29.762 -0.003 0.000 0.000 103 M N 0.982 120.642 119.600 0.101 0.000 2.117 103 M HA -0.103 4.410 4.480 0.056 0.000 0.262 103 M C 0.368 176.681 176.300 0.020 0.000 1.065 103 M CA 1.195 56.526 55.300 0.050 0.000 1.114 103 M CB 0.273 32.892 32.600 0.033 0.000 1.361 103 M HN -0.157 8.191 8.290 0.097 0.000 0.408 104 K N 0.809 121.208 120.400 -0.002 0.000 2.448 104 K HA -0.129 4.182 4.320 -0.016 0.000 0.278 104 K C -0.624 175.968 176.600 -0.014 0.000 1.009 104 K CA 0.525 56.801 56.287 -0.019 0.000 0.995 104 K CB 0.547 33.021 32.500 -0.044 0.000 0.917 104 K HN -0.573 7.671 8.250 -0.011 0.000 0.481 105 E N 1.925 122.117 120.200 -0.014 0.000 3.887 105 E HA -0.007 4.333 4.350 -0.016 0.000 0.210 105 E C -1.372 175.220 176.600 -0.014 0.000 1.087 105 E CA 0.025 56.418 56.400 -0.011 0.000 1.464 105 E CB -0.220 29.481 29.700 0.001 0.000 1.200 105 E HN 0.280 8.630 8.360 -0.016 0.000 0.387 106 E N 0.069 120.256 120.200 -0.021 0.000 2.384 106 E HA 0.038 4.379 4.350 -0.015 0.000 0.266 106 E C -0.616 175.972 176.600 -0.019 0.000 1.012 106 E CA 0.256 56.644 56.400 -0.020 0.000 0.901 106 E CB 0.611 30.297 29.700 -0.024 0.000 0.967 106 E HN -0.104 8.240 8.360 -0.028 0.000 0.435 107 S N 1.909 117.601 115.700 -0.014 0.000 2.563 107 S HA -0.215 4.248 4.470 -0.011 0.000 0.284 107 S C 0.446 175.037 174.600 -0.014 0.000 1.331 107 S CA 0.955 59.148 58.200 -0.012 0.000 1.047 107 S CB 0.446 63.641 63.200 -0.008 0.000 0.859 107 S HN -0.043 8.260 8.310 -0.012 0.000 0.514 108 E N 0.610 120.802 120.200 -0.013 0.000 2.298 108 E HA -0.247 4.096 4.350 -0.011 0.000 0.235 108 E C -1.201 175.387 176.600 -0.020 0.000 1.167 108 E CA 0.688 57.080 56.400 -0.013 0.000 0.708 108 E CB -1.506 28.187 29.700 -0.011 0.000 1.236 108 E HN 0.378 8.732 8.360 -0.011 0.000 0.386 109 K N 0.073 120.458 120.400 -0.025 0.000 2.448 109 K HA 0.014 4.308 4.320 -0.045 0.000 0.278 109 K C -1.052 175.524 176.600 -0.040 0.000 1.009 109 K CA -0.547 55.716 56.287 -0.039 0.000 0.995 109 K CB -0.144 32.329 32.500 -0.044 0.000 0.917 109 K HN -0.046 8.191 8.250 -0.021 0.000 0.481 110 P HA -0.014 4.390 4.420 -0.027 0.000 0.336 110 P C -1.466 175.804 177.300 -0.050 0.000 1.435 110 P CA -0.066 63.007 63.100 -0.045 0.000 0.860 110 P CB 0.433 32.099 31.700 -0.056 0.000 2.095 111 R N -2.599 117.869 120.500 -0.054 0.000 2.633 111 R HA -0.004 4.289 4.340 -0.078 0.000 0.255 111 R C -1.355 174.933 176.300 -0.019 0.000 1.106 111 R CA -0.559 55.519 56.100 -0.036 0.000 0.959 111 R CB 0.672 30.988 30.300 0.026 0.000 1.259 111 R HN -0.093 8.147 8.270 -0.050 0.000 0.453 112 G N 1.933 110.707 108.800 -0.044 0.000 2.514 112 G HA2 -0.371 3.856 3.960 0.445 0.000 0.265 112 G HA3 -0.371 3.777 3.960 0.315 0.000 0.265 112 G C 0.067 174.719 174.900 -0.413 0.000 1.150 112 G CA 0.216 45.368 45.100 0.086 0.000 0.959 112 G HN -0.137 8.365 8.290 -0.069 -0.254 0.556 113 F N 3.829 123.719 119.950 -0.100 0.000 2.651 113 F HA -0.014 4.283 4.527 -0.383 0.000 0.367 113 F C 0.445 176.128 175.800 -0.195 0.000 1.225 113 F CA -0.197 57.698 58.000 -0.174 0.000 1.310 113 F CB -2.504 36.515 39.000 0.031 0.000 1.724 113 F HN 0.187 8.912 8.300 0.708 0.000 0.662 114 A N 3.813 126.505 122.820 -0.214 0.000 3.164 114 A HA -0.192 4.082 4.320 -0.076 0.000 0.156 114 A C 0.898 178.425 177.584 -0.096 0.000 1.114 114 A CA 1.261 53.210 52.037 -0.146 0.000 0.992 114 A CB 0.430 19.301 19.000 -0.214 0.000 0.925 114 A HN -0.099 7.708 8.150 -0.470 0.061 0.541 115 R N -0.376 120.053 120.500 -0.118 0.000 2.091 115 R HA -0.216 4.094 4.340 -0.050 0.000 0.238 115 R C 0.388 176.656 176.300 -0.054 0.000 1.136 115 R CA 1.870 57.925 56.100 -0.075 0.000 0.959 115 R CB -0.215 30.037 30.300 -0.080 0.000 0.856 115 R HN 0.252 8.429 8.270 -0.154 0.000 0.437 116 G N -1.945 106.801 108.800 -0.090 0.000 3.715 116 G HA2 -0.173 3.802 3.960 0.025 0.000 0.228 116 G HA3 -0.173 3.784 3.960 -0.006 0.000 0.228 116 G C -1.013 173.845 174.900 -0.069 0.000 1.825 116 G CA -0.514 44.565 45.100 -0.034 0.000 1.134 116 G HN -0.150 8.034 8.290 -0.165 0.008 0.556 117 L N 0.214 121.302 121.223 -0.224 0.000 2.490 117 L HA -0.014 4.260 4.340 -0.109 0.000 0.274 117 L C -0.275 176.637 176.870 0.069 0.000 1.201 117 L CA -0.012 54.707 54.840 -0.202 0.000 0.869 117 L CB 0.327 42.040 42.059 -0.576 0.000 1.123 117 L HN -0.241 7.779 8.230 -0.351 0.000 0.484 118 E N 2.382 122.670 120.200 0.146 0.000 2.289 118 E HA 0.217 4.677 4.350 0.182 0.000 0.278 118 E C -2.001 174.733 176.600 0.224 0.000 1.032 118 E CA -3.364 53.142 56.400 0.177 0.000 0.854 118 E CB 0.144 29.900 29.700 0.094 0.000 1.046 118 E HN 0.004 8.415 8.360 0.085 0.000 0.409 119 P HA 0.172 4.456 4.420 -0.490 -0.157 0.271 119 P C -0.926 176.297 177.300 -0.130 0.000 1.233 119 P CA -0.228 62.760 63.100 -0.188 0.000 0.764 119 P CB 0.251 31.834 31.700 -0.194 0.000 0.825 120 E N 6.709 126.800 120.200 -0.181 0.000 2.033 120 E HA -0.210 4.106 4.350 -0.057 0.000 0.189 120 E C -0.547 175.974 176.600 -0.132 0.000 0.979 120 E CA 1.530 57.862 56.400 -0.114 0.000 0.802 120 E CB 1.063 30.704 29.700 -0.099 0.000 0.763 120 E HN 0.171 8.360 8.360 -0.285 0.000 0.449 121 R N -3.654 116.717 120.500 -0.215 0.000 2.979 121 R HA 0.128 4.364 4.340 -0.174 0.000 0.245 121 R C -1.534 174.556 176.300 -0.349 0.000 1.104 121 R CA -0.481 55.492 56.100 -0.211 0.000 1.056 121 R CB 0.827 31.050 30.300 -0.129 0.000 1.265 121 R HN -0.806 7.286 8.270 -0.297 0.000 0.470 122 I N 2.676 122.951 120.570 -0.491 0.000 2.588 122 I HA -0.149 3.660 4.170 -0.602 0.000 0.283 122 I C -0.452 175.135 176.117 -0.884 0.000 1.119 122 I CA 0.795 61.613 61.300 -0.805 0.000 1.419 122 I CB 0.398 37.662 38.000 -1.228 0.000 1.394 122 I HN 0.366 8.331 8.210 -0.409 0.000 0.562 123 I N -1.450 118.761 120.570 -0.598 0.000 3.554 123 I HA 0.350 4.369 4.170 -0.251 0.000 0.321 123 I C -1.541 174.442 176.117 -0.223 0.000 1.484 123 I CA -1.471 59.637 61.300 -0.321 0.000 0.975 123 I CB 1.149 39.038 38.000 -0.186 0.000 1.528 123 I HN -0.479 7.418 8.210 -0.520 0.000 0.609 124 G N -0.728 107.893 108.800 -0.297 0.000 2.733 124 G HA2 0.124 4.016 3.960 -0.114 0.000 0.297 124 G HA3 0.124 4.041 3.960 -0.137 -0.039 0.297 124 G C -2.034 172.740 174.900 -0.210 0.000 1.422 124 G CA -0.453 44.542 45.100 -0.174 0.000 0.942 124 G HN -0.652 7.340 8.290 -0.496 0.000 0.510 125 A N 1.766 124.511 122.820 -0.125 0.000 2.573 125 A HA 0.236 4.670 4.320 -0.053 -0.145 0.312 125 A C -1.965 175.602 177.584 -0.027 0.000 1.041 125 A CA 0.422 52.382 52.037 -0.128 0.000 0.880 125 A CB 1.696 20.497 19.000 -0.330 0.000 1.249 125 A HN 0.088 8.193 8.150 -0.076 0.000 0.385 126 T N 1.561 116.141 114.554 0.044 0.000 3.105 126 T HA 0.129 4.496 4.350 0.028 0.000 0.321 126 T C -1.544 173.202 174.700 0.076 0.000 1.135 126 T CA -0.668 61.459 62.100 0.046 0.000 1.053 126 T CB 2.070 70.958 68.868 0.034 0.000 1.133 126 T HN -0.536 7.864 8.240 0.096 -0.102 0.463 127 D N 8.689 129.128 120.400 0.065 0.000 2.416 127 D HA 0.082 4.849 4.640 0.089 -0.074 0.240 127 D C 0.292 176.624 176.300 0.053 0.000 1.250 127 D CA -0.112 53.930 54.000 0.069 0.000 0.967 127 D CB -0.542 40.293 40.800 0.059 0.000 1.059 127 D HN 0.231 8.630 8.370 0.049 0.000 0.512 128 S N 5.726 121.461 115.700 0.058 0.000 2.106 128 S HA -0.116 4.377 4.470 0.040 0.000 0.185 128 S C 1.309 175.931 174.600 0.037 0.000 1.399 128 S CA 0.633 58.860 58.200 0.045 0.000 1.494 128 S CB 1.063 64.291 63.200 0.048 0.000 0.576 128 S HN -0.176 8.177 8.310 0.071 0.000 0.391 129 S N 0.650 116.370 115.700 0.033 0.000 2.387 129 S HA -0.196 4.288 4.470 0.024 0.000 0.230 129 S C 0.627 175.244 174.600 0.028 0.000 1.035 129 S CA 1.754 59.970 58.200 0.027 0.000 1.014 129 S CB -0.090 63.125 63.200 0.024 0.000 0.836 129 S HN 0.222 8.552 8.310 0.034 0.000 0.466 130 G N -1.701 107.119 108.800 0.033 0.000 4.890 130 G HA2 0.020 4.001 3.960 0.034 0.000 0.225 130 G HA3 0.020 3.996 3.960 0.027 0.000 0.225 130 G C -2.563 172.361 174.900 0.040 0.000 2.100 130 G CA 0.163 45.283 45.100 0.033 0.000 0.773 130 G HN -0.486 7.815 8.290 0.037 0.012 0.279 131 E N -2.088 118.145 120.200 0.055 0.000 2.378 131 E HA 0.070 4.462 4.350 0.069 0.000 0.283 131 E C -2.006 174.659 176.600 0.107 0.000 0.979 131 E CA -1.646 54.796 56.400 0.070 0.000 0.795 131 E CB 1.901 31.632 29.700 0.051 0.000 1.221 131 E HN -0.579 7.822 8.360 0.056 -0.007 0.428 132 L N 1.500 122.819 121.223 0.159 0.000 2.482 132 L HA -0.166 4.429 4.340 0.199 -0.135 0.273 132 L C -0.401 176.638 176.870 0.282 0.000 1.228 132 L CA 0.845 55.839 54.840 0.258 0.000 0.827 132 L CB 0.515 42.850 42.059 0.460 0.000 1.099 132 L HN 0.444 8.764 8.230 0.150 0.000 0.494 133 M N -0.555 119.234 119.600 0.315 0.000 2.031 133 M HA 0.227 5.003 4.480 0.277 -0.130 0.273 133 M C -0.511 176.004 176.300 0.358 0.000 0.904 133 M CA -0.681 54.791 55.300 0.287 0.000 0.963 133 M CB 0.758 33.450 32.600 0.153 0.000 1.707 133 M HN 0.145 8.686 8.290 0.264 -0.092 0.427 134 F N 3.958 123.939 119.950 0.051 0.000 2.472 134 F HA 0.198 4.895 4.527 -0.013 -0.178 0.364 134 F C -0.188 175.593 175.800 -0.031 0.000 1.090 134 F CA -1.899 56.105 58.000 0.006 0.000 1.188 134 F CB 0.276 39.292 39.000 0.026 0.000 1.105 134 F HN 0.546 9.257 8.300 0.684 0.000 0.536 135 L N 6.836 128.073 121.223 0.024 0.000 2.375 135 L HA 0.185 4.664 4.340 0.023 -0.125 0.276 135 L C -1.075 175.684 176.870 -0.185 0.000 1.162 135 L CA -1.272 53.541 54.840 -0.045 0.000 0.991 135 L CB -0.085 41.931 42.059 -0.071 0.000 1.315 135 L HN 0.532 8.568 8.230 -0.065 0.156 0.431 136 M N 5.326 124.802 119.600 -0.207 0.000 2.268 136 M HA -0.118 4.041 4.480 -0.536 0.000 0.349 136 M C -0.660 175.051 176.300 -0.982 0.000 1.485 136 M CA -1.048 53.893 55.300 -0.599 0.000 1.094 136 M CB -1.270 30.913 32.600 -0.695 0.000 1.843 136 M HN -0.507 7.761 8.290 -0.038 0.000 0.460 137 K N 3.595 123.452 120.400 -0.906 0.000 2.144 137 K HA 0.276 4.253 4.320 -0.572 0.000 0.270 137 K C -1.311 174.725 176.600 -0.941 0.000 1.005 137 K CA -0.405 55.443 56.287 -0.730 0.000 0.932 137 K CB 1.567 33.831 32.500 -0.393 0.000 1.021 137 K HN -0.021 7.783 8.250 -0.743 0.000 0.462 138 W N 3.494 124.726 121.300 -0.113 0.000 2.739 138 W HA 0.427 5.006 4.660 -0.136 0.000 0.331 138 W C 0.160 176.625 176.519 -0.090 0.000 1.049 138 W CA -1.519 55.755 57.345 -0.119 0.000 1.234 138 W CB 2.566 31.946 29.460 -0.133 0.000 1.404 138 W HN 0.363 8.453 8.180 -0.150 0.000 0.477 139 K N 3.066 123.547 120.400 0.135 0.000 2.001 139 K HA -0.249 4.237 4.320 0.036 -0.145 0.208 139 K C 0.942 177.557 176.600 0.026 0.000 1.048 139 K CA 1.620 57.941 56.287 0.055 0.000 0.932 139 K CB -0.232 32.288 32.500 0.033 0.000 0.715 139 K HN 0.064 8.413 8.250 0.164 0.000 0.437 140 N N -0.992 117.707 118.700 -0.001 0.000 2.135 140 N HA -0.072 4.530 4.740 -0.230 0.000 0.186 140 N C -0.485 174.965 175.510 -0.099 0.000 1.027 140 N CA 1.018 53.992 53.050 -0.128 0.000 0.849 140 N CB 0.492 38.893 38.487 -0.144 0.000 1.002 140 N HN -0.036 8.370 8.380 0.043 0.000 0.425 141 S N -1.071 114.622 115.700 -0.013 0.000 2.488 141 S HA -0.109 4.334 4.470 -0.046 0.000 0.278 141 S C -0.792 173.854 174.600 0.077 0.000 1.259 141 S CA 0.827 59.027 58.200 0.001 0.000 1.061 141 S CB 0.341 63.503 63.200 -0.063 0.000 0.910 141 S HN -0.272 8.059 8.310 0.035 0.000 0.491 142 D N 5.958 126.391 120.400 0.056 0.000 2.676 142 D HA 0.111 4.796 4.640 0.076 0.000 0.239 142 D C -1.066 175.274 176.300 0.067 0.000 1.213 142 D CA 0.392 54.434 54.000 0.070 0.000 0.835 142 D CB -0.409 40.436 40.800 0.075 0.000 1.009 142 D HN 0.153 8.543 8.370 0.033 0.000 0.479 143 E N -0.830 119.426 120.200 0.093 0.000 2.291 143 E HA 0.119 4.510 4.350 0.068 0.000 0.276 143 E C -2.048 174.648 176.600 0.160 0.000 0.896 143 E CA -0.777 55.678 56.400 0.091 0.000 0.774 143 E CB 2.680 32.415 29.700 0.059 0.000 1.227 143 E HN -0.851 7.471 8.360 0.125 0.113 0.413 144 A N 5.545 128.433 122.820 0.112 0.000 2.386 144 A HA -0.072 4.323 4.320 0.126 0.000 0.248 144 A C -0.755 176.920 177.584 0.151 0.000 1.082 144 A CA -0.144 51.958 52.037 0.109 0.000 0.789 144 A CB 0.821 19.838 19.000 0.028 0.000 1.025 144 A HN 0.260 8.453 8.150 0.072 0.000 0.490 145 D N -0.136 120.381 120.400 0.194 0.000 2.890 145 D HA 0.273 5.000 4.640 0.146 0.000 0.233 145 D C -2.071 174.334 176.300 0.175 0.000 1.306 145 D CA -0.186 53.941 54.000 0.212 0.000 0.929 145 D CB 3.790 44.783 40.800 0.322 0.000 1.512 145 D HN 0.023 8.479 8.370 0.144 0.000 0.568 146 L N 3.083 124.385 121.223 0.131 0.000 2.350 146 L HA 0.097 4.634 4.340 0.117 -0.127 0.275 146 L C -0.744 176.222 176.870 0.160 0.000 1.099 146 L CA -0.249 54.666 54.840 0.125 0.000 0.808 146 L CB 1.047 43.161 42.059 0.093 0.000 1.149 146 L HN 0.234 8.532 8.230 0.113 0.000 0.442 147 V N 6.319 126.344 119.914 0.185 0.000 2.686 147 V HA 0.364 4.572 4.120 0.148 0.000 0.306 147 V C -2.747 173.425 176.094 0.130 0.000 1.065 147 V CA -3.552 58.854 62.300 0.176 0.000 0.894 147 V CB 3.487 35.469 31.823 0.264 0.000 1.004 147 V HN 0.531 8.731 8.190 0.196 0.108 0.424 148 P HA 0.049 4.690 4.420 0.087 -0.168 0.266 148 P C 0.524 177.789 177.300 -0.059 0.000 1.195 148 P CA -0.381 62.744 63.100 0.042 0.000 0.768 148 P CB 0.508 32.222 31.700 0.022 0.000 0.838 149 A N 5.466 128.239 122.820 -0.079 0.000 1.908 149 A HA -0.388 3.469 4.320 -0.771 0.000 0.218 149 A C 1.844 179.290 177.584 -0.231 0.000 1.181 149 A CA 3.777 55.620 52.037 -0.323 0.000 0.627 149 A CB -0.291 18.650 19.000 -0.098 0.000 0.818 149 A HN 0.720 8.799 8.150 0.049 0.100 0.445 150 K N -3.441 116.895 120.400 -0.107 0.000 2.113 150 K HA -0.365 3.902 4.320 -0.087 0.000 0.208 150 K C 2.237 178.771 176.600 -0.109 0.000 1.047 150 K CA 2.821 59.056 56.287 -0.087 0.000 0.928 150 K CB -0.693 31.779 32.500 -0.045 0.000 0.716 150 K HN 0.335 8.550 8.250 -0.058 0.000 0.446 151 E N -1.367 118.767 120.200 -0.111 0.000 2.076 151 E HA -0.148 4.136 4.350 -0.111 0.000 0.190 151 E C 1.834 178.318 176.600 -0.194 0.000 0.979 151 E CA 2.100 58.426 56.400 -0.124 0.000 0.807 151 E CB 0.010 29.662 29.700 -0.082 0.000 0.761 151 E HN -0.839 7.357 8.360 -0.094 0.108 0.454 152 A N -0.293 122.389 122.820 -0.230 0.000 1.978 152 A HA -0.392 3.750 4.320 -0.296 0.000 0.220 152 A C 1.818 179.252 177.584 -0.252 0.000 1.170 152 A CA 3.309 55.177 52.037 -0.282 0.000 0.636 152 A CB -0.678 18.074 19.000 -0.414 0.000 0.810 152 A HN 0.303 8.249 8.150 -0.220 0.072 0.448 153 N N -2.340 116.226 118.700 -0.224 0.000 2.091 153 N HA -0.372 4.284 4.740 -0.140 0.000 0.193 153 N C 1.535 176.969 175.510 -0.126 0.000 1.021 153 N CA 3.047 56.005 53.050 -0.153 0.000 0.862 153 N CB -0.235 38.178 38.487 -0.123 0.000 1.018 153 N HN -0.044 8.172 8.380 -0.236 0.022 0.429 154 V N -5.911 113.915 119.914 -0.147 0.000 2.649 154 V HA -0.032 4.030 4.120 -0.097 0.000 0.248 154 V C 1.346 177.334 176.094 -0.177 0.000 1.054 154 V CA 1.480 63.700 62.300 -0.133 0.000 1.073 154 V CB 0.017 31.767 31.823 -0.122 0.000 0.699 154 V HN -0.712 7.374 8.190 -0.162 0.007 0.463 155 K N 0.806 121.026 120.400 -0.300 0.000 2.020 155 K HA -0.217 3.793 4.320 -0.518 0.000 0.212 155 K C 0.435 176.913 176.600 -0.202 0.000 1.050 155 K CA 2.340 58.323 56.287 -0.506 0.000 0.929 155 K CB 0.319 32.154 32.500 -1.107 0.000 0.714 155 K HN -0.509 7.469 8.250 -0.306 0.088 0.443 156 C N -6.491 112.761 119.300 -0.081 0.000 3.055 156 C HA 0.474 4.954 4.460 0.033 0.000 0.368 156 C C -2.530 172.490 174.990 0.050 0.000 0.905 156 C CA -3.036 56.010 59.018 0.047 0.000 1.211 156 C CB -0.575 27.272 27.740 0.178 0.000 1.559 156 C HN -0.057 8.099 8.230 -0.124 0.000 0.598 157 P HA -0.212 4.220 4.420 0.019 0.000 0.216 157 P C 1.146 178.487 177.300 0.070 0.000 1.153 157 P CA 2.218 65.334 63.100 0.026 0.000 0.848 157 P CB 0.471 32.170 31.700 -0.002 0.000 0.787 158 Q N -3.094 116.745 119.800 0.066 0.000 2.135 158 Q HA -0.334 4.048 4.340 0.070 0.000 0.204 158 Q C 1.935 178.003 176.000 0.113 0.000 0.981 158 Q CA 3.102 58.951 55.803 0.078 0.000 0.856 158 Q CB -1.666 27.110 28.738 0.064 0.000 0.902 158 Q HN 0.374 8.675 8.270 0.051 0.000 0.425 159 V N -0.142 119.849 119.914 0.128 0.000 2.270 159 V HA -0.311 3.888 4.120 0.132 0.000 0.245 159 V C 2.087 178.319 176.094 0.230 0.000 1.043 159 V CA 3.541 65.932 62.300 0.152 0.000 1.014 159 V CB -0.547 31.360 31.823 0.141 0.000 0.645 159 V HN -0.743 7.504 8.190 0.116 0.013 0.447 160 V N -1.016 119.066 119.914 0.281 0.000 2.343 160 V HA -0.401 4.069 4.120 0.583 0.000 0.247 160 V C 1.811 178.231 176.094 0.544 0.000 1.051 160 V CA 3.200 65.801 62.300 0.501 0.000 1.036 160 V CB -1.543 30.582 31.823 0.503 0.000 0.654 160 V HN -0.626 7.692 8.190 0.214 0.000 0.451 161 I N -0.004 120.750 120.570 0.307 0.000 2.208 161 I HA -0.598 3.672 4.170 0.167 0.000 0.245 161 I C 2.250 178.510 176.117 0.238 0.000 1.097 161 I CA 4.238 65.664 61.300 0.209 0.000 1.363 161 I CB -0.838 37.216 38.000 0.090 0.000 1.051 161 I HN 0.323 8.667 8.210 0.223 0.000 0.413 162 S N 0.021 115.854 115.700 0.223 0.000 2.368 162 S HA -0.312 4.241 4.470 0.139 0.000 0.224 162 S C 1.925 176.663 174.600 0.230 0.000 1.029 162 S CA 3.692 62.004 58.200 0.186 0.000 0.988 162 S CB -0.143 63.149 63.200 0.153 0.000 0.838 162 S HN -0.662 7.768 8.310 0.214 0.009 0.462 163 F N 3.937 123.962 119.950 0.124 0.000 2.091 163 F HA -0.315 4.207 4.527 -0.009 0.000 0.299 163 F C 1.805 177.597 175.800 -0.013 0.000 1.103 163 F CA 2.733 60.746 58.000 0.023 0.000 1.228 163 F CB -0.423 38.556 39.000 -0.035 0.000 0.984 163 F HN -0.481 7.994 8.300 0.435 0.085 0.477 164 Y N -3.170 117.000 120.300 -0.218 0.000 2.224 164 Y HA -0.430 3.757 4.550 -0.605 0.000 0.289 164 Y C 1.223 176.983 175.900 -0.232 0.000 1.146 164 Y CA 3.549 61.446 58.100 -0.339 0.000 1.182 164 Y CB -0.418 37.946 38.460 -0.160 0.000 0.983 164 Y HN -0.729 7.838 8.280 0.479 0.000 0.524 165 E N -2.048 118.184 120.200 0.053 0.000 2.070 165 E HA -0.409 3.948 4.350 0.012 0.000 0.197 165 E C 2.571 179.177 176.600 0.010 0.000 1.004 165 E CA 2.513 58.932 56.400 0.032 0.000 0.805 165 E CB 0.019 29.760 29.700 0.067 0.000 0.744 165 E HN -0.786 7.560 8.360 0.129 0.092 0.451 166 E N -1.182 119.009 120.200 -0.015 0.000 2.051 166 E HA -0.236 4.129 4.350 0.026 0.000 0.192 166 E C 2.520 179.077 176.600 -0.072 0.000 0.991 166 E CA 2.362 58.753 56.400 -0.015 0.000 0.799 166 E CB 0.123 29.832 29.700 0.015 0.000 0.748 166 E HN -0.635 7.721 8.360 -0.006 0.000 0.449 167 R N -1.418 118.951 120.500 -0.217 0.000 3.298 167 R HA 0.014 4.263 4.340 -0.150 0.000 0.249 167 R C -0.868 175.334 176.300 -0.164 0.000 1.563 167 R CA -1.403 54.551 56.100 -0.244 0.000 1.378 167 R CB -1.895 28.108 30.300 -0.495 0.000 1.250 167 R HN -0.551 7.519 8.270 -0.333 0.000 0.580 168 L N -0.750 120.434 121.223 -0.064 0.000 2.334 168 L HA 0.110 4.385 4.340 -0.110 0.000 0.277 168 L C 0.127 177.061 176.870 0.107 0.000 1.075 168 L CA 0.193 55.013 54.840 -0.034 0.000 0.804 168 L CB 1.002 43.046 42.059 -0.026 0.000 1.174 168 L HN -0.647 7.443 8.230 -0.029 0.122 0.438 169 T N 4.931 119.552 114.554 0.111 0.000 2.980 169 T HA 0.109 4.614 4.350 0.259 0.000 0.252 169 T C -0.624 174.340 174.700 0.441 0.000 0.962 169 T CA -0.527 61.713 62.100 0.233 0.000 0.932 169 T CB 0.670 69.588 68.868 0.084 0.000 1.188 169 T HN 0.183 8.405 8.240 -0.030 0.000 0.500 170 W N -1.182 120.128 121.300 0.017 0.000 3.078 170 W HA -0.128 4.572 4.660 0.066 0.000 0.457 170 W C -0.688 175.878 176.519 0.077 0.000 1.863 170 W CA -0.127 57.250 57.345 0.053 0.000 0.459 170 W CB -1.034 28.455 29.460 0.047 0.000 2.859 170 W HN -0.298 7.867 8.180 -0.024 0.000 0.416 171 H N 3.640 122.836 119.070 0.211 0.000 2.973 171 H HA -0.096 4.520 4.556 0.100 0.000 0.305 171 H C 0.093 175.515 175.328 0.156 0.000 1.008 171 H CA 1.720 57.852 56.048 0.139 0.000 1.111 171 H CB 0.570 30.391 29.762 0.100 0.000 1.572 171 H HN -0.018 8.484 8.280 0.370 0.000 0.805 172 S N -3.102 112.964 115.700 0.611 0.000 2.583 172 S HA 0.049 4.699 4.470 0.300 0.000 0.294 172 S C -1.279 173.503 174.600 0.303 0.000 1.121 172 S CA -0.578 57.864 58.200 0.402 0.000 0.910 172 S CB 0.681 64.101 63.200 0.365 0.000 1.102 172 S HN -0.331 8.323 8.310 0.574 0.000 0.451 173 Y N 7.944 128.308 120.300 0.106 0.000 2.677 173 Y HA 0.064 4.645 4.550 0.052 0.000 0.335 173 Y C -1.402 174.520 175.900 0.035 0.000 1.162 173 Y CA -0.446 57.686 58.100 0.055 0.000 1.483 173 Y CB 0.286 38.764 38.460 0.031 0.000 1.209 173 Y HN 0.453 8.933 8.280 0.334 0.000 0.528 174 P HA 0.043 4.371 4.420 -0.154 0.000 0.216 174 P C -1.158 175.883 177.300 -0.431 0.000 1.156 174 P CA 0.446 63.369 63.100 -0.295 0.000 0.855 174 P CB 0.874 32.431 31.700 -0.238 0.000 0.786 175 S N -3.054 112.163 115.700 -0.804 0.000 3.631 175 S HA -0.292 3.802 4.470 -0.628 0.000 0.366 175 S C -0.668 173.781 174.600 -0.253 0.000 0.993 175 S CA 0.254 58.095 58.200 -0.598 0.000 1.167 175 S CB -1.087 61.846 63.200 -0.445 0.000 0.909 175 S HN -0.275 7.379 8.310 -1.095 0.000 0.478 176 D N 0.000 120.276 120.400 -0.207 0.000 6.856 176 D HA 0.000 4.579 4.640 -0.101 0.000 0.175 176 D CA 0.000 53.931 54.000 -0.116 0.000 0.868 176 D CB 0.000 40.742 40.800 -0.096 0.000 0.688 176 D HN 0.000 8.216 8.370 -0.249 0.004 0.683