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 2bos_1_A DATA FIRST_RESID 102 DATA SEQUENCE ADcAKGKIEF SKYNEDNTFT VKVSGREYWT NRWNLQPLLQ SAQLTGMTVT DATA SEQUENCE IISNTcSSGS GFAEVQFN 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 A HA 0.000 4.320 4.320 0.000 0.000 0.244 102 A C 0.000 177.528 177.584 -0.094 0.000 1.274 102 A CA 0.000 52.001 52.037 -0.061 0.000 0.836 102 A CB 0.000 18.973 19.000 -0.045 0.000 0.831 103 D N 1.424 121.767 120.400 -0.094 0.000 2.352 103 D HA 0.349 4.989 4.640 0.001 0.000 0.245 103 D C 1.008 177.222 176.300 -0.142 0.000 1.224 103 D CA -0.114 53.809 54.000 -0.129 0.000 0.879 103 D CB 0.683 41.421 40.800 -0.103 0.000 1.057 103 D HN 0.491 8.861 8.370 0.000 0.000 0.491 104 c N 2.157 120.624 118.600 -0.222 0.000 2.486 104 c HA 0.339 4.909 4.570 0.001 0.000 0.279 104 c C 1.177 175.160 174.090 -0.178 0.000 1.302 104 c CA 0.217 56.413 56.329 -0.222 0.000 1.720 104 c CB -0.454 41.782 42.510 -0.457 0.000 2.030 104 c HN 0.710 8.940 8.230 0.000 0.000 0.490 105 A N -0.300 122.358 122.820 -0.270 0.000 2.566 105 A HA 0.668 4.988 4.320 0.001 0.000 0.297 105 A C -1.026 176.445 177.584 -0.188 0.000 1.059 105 A CA -0.413 51.525 52.037 -0.165 0.000 0.691 105 A CB 0.983 19.924 19.000 -0.098 0.000 1.282 105 A HN 0.295 8.445 8.150 0.000 0.000 0.401 106 K N 1.558 121.887 120.400 -0.119 0.000 2.578 106 K HA 0.644 4.965 4.320 0.001 0.000 0.250 106 K C -0.157 176.398 176.600 -0.075 0.000 0.955 106 K CA 0.214 56.434 56.287 -0.112 0.000 0.825 106 K CB 1.682 34.127 32.500 -0.093 0.000 1.151 106 K HN 1.736 9.986 8.250 0.000 0.000 0.432 107 G N 2.354 111.110 108.800 -0.073 0.000 2.335 107 G HA2 0.161 4.122 3.960 0.001 0.000 0.291 107 G HA3 0.161 4.122 3.960 0.001 0.000 0.291 107 G C -1.715 173.164 174.900 -0.035 0.000 1.261 107 G CA -0.787 44.286 45.100 -0.044 0.000 0.871 107 G HN 0.308 8.598 8.290 0.000 0.000 0.491 108 K N 0.123 120.512 120.400 -0.018 0.000 2.118 108 K HA 0.517 4.838 4.320 0.001 0.000 0.264 108 K C 0.163 176.756 176.600 -0.012 0.000 1.000 108 K CA -0.661 55.625 56.287 -0.001 0.000 0.929 108 K CB 1.526 34.033 32.500 0.011 0.000 1.021 108 K HN 0.432 8.682 8.250 0.000 0.000 0.463 109 I N 2.315 122.889 120.570 0.008 0.000 2.436 109 I HA -0.056 4.114 4.170 0.001 0.000 0.289 109 I C 1.825 177.936 176.117 -0.010 0.000 1.083 109 I CA 0.244 61.539 61.300 -0.009 0.000 1.372 109 I CB 0.517 38.547 38.000 0.050 0.000 1.408 109 I HN 0.696 8.906 8.210 0.000 0.000 0.516 110 E N 7.040 127.197 120.200 -0.072 0.000 2.046 110 E HA -0.102 4.249 4.350 0.001 0.000 0.190 110 E C -0.204 176.448 176.600 0.087 0.000 0.982 110 E CA 0.977 57.368 56.400 -0.016 0.000 0.800 110 E CB 0.403 30.072 29.700 -0.051 0.000 0.756 110 E HN 0.534 8.894 8.360 0.000 0.000 0.449 111 F N -0.962 118.999 119.950 0.019 0.000 2.686 111 F HA 0.566 5.093 4.527 0.001 0.000 0.311 111 F C -1.081 174.710 175.800 -0.015 0.000 1.128 111 F CA -1.154 56.851 58.000 0.008 0.000 0.946 111 F CB 1.045 40.042 39.000 -0.004 0.000 1.336 111 F HN -0.141 8.159 8.300 0.000 0.000 0.457 112 S N 1.010 116.897 115.700 0.313 0.000 2.634 112 S HA 0.829 5.300 4.470 0.001 0.000 0.296 112 S C -1.418 173.209 174.600 0.045 0.000 1.104 112 S CA -0.899 57.313 58.200 0.021 0.000 0.920 112 S CB 2.338 65.518 63.200 -0.033 0.000 1.111 112 S HN 1.068 9.378 8.310 0.000 0.000 0.493 113 K N 0.542 120.764 120.400 -0.297 0.000 2.550 113 K HA 0.361 4.681 4.320 0.001 0.000 0.252 113 K C -2.310 174.176 176.600 -0.189 0.000 0.943 113 K CA -0.646 55.573 56.287 -0.114 0.000 0.806 113 K CB 1.732 34.261 32.500 0.049 0.000 1.289 113 K HN 0.759 9.009 8.250 0.000 0.000 0.435 114 Y N 3.980 124.269 120.300 -0.018 0.000 2.327 114 Y HA 0.349 4.900 4.550 0.001 0.000 0.336 114 Y C -0.454 175.485 175.900 0.066 0.000 1.035 114 Y CA -0.205 57.987 58.100 0.153 0.000 1.165 114 Y CB 0.793 39.370 38.460 0.195 0.000 1.181 114 Y HN 0.573 8.853 8.280 0.000 0.000 0.494 115 N N 4.320 122.937 118.700 -0.138 0.000 2.489 115 N HA 0.061 4.802 4.740 0.001 0.000 0.284 115 N C 0.669 176.162 175.510 -0.030 0.000 1.158 115 N CA -0.358 52.655 53.050 -0.062 0.000 0.965 115 N CB 1.226 39.655 38.487 -0.097 0.000 1.195 115 N HN 0.827 9.207 8.380 0.000 0.000 0.506 116 E N 0.001 120.213 120.200 0.020 0.000 2.204 116 E HA -0.189 4.162 4.350 0.001 0.000 0.195 116 E C -0.080 176.534 176.600 0.022 0.000 0.990 116 E CA 1.038 57.468 56.400 0.050 0.000 0.821 116 E CB 0.140 29.855 29.700 0.025 0.000 0.750 116 E HN 0.543 8.903 8.360 0.000 0.000 0.477 117 D N -0.691 119.690 120.400 -0.032 0.000 2.370 117 D HA -0.049 4.591 4.640 0.001 0.000 0.230 117 D C -0.116 176.180 176.300 -0.005 0.000 1.143 117 D CA -0.040 53.951 54.000 -0.014 0.000 0.834 117 D CB -0.224 40.548 40.800 -0.046 0.000 0.944 117 D HN 0.051 8.421 8.370 0.000 0.000 0.504 118 N N -0.457 118.171 118.700 -0.121 0.000 2.863 118 N HA -0.171 4.570 4.740 0.001 0.000 0.245 118 N C 0.054 175.408 175.510 -0.260 0.000 1.001 118 N CA 1.434 54.295 53.050 -0.315 0.000 0.901 118 N CB -2.178 36.244 38.487 -0.109 0.000 1.124 118 N HN 0.650 9.030 8.380 0.000 0.000 0.582 119 T N -2.303 112.179 114.554 -0.120 0.000 2.810 119 T HA 0.624 4.974 4.350 0.001 0.000 0.277 119 T C -0.143 174.589 174.700 0.052 0.000 0.973 119 T CA -0.572 61.583 62.100 0.092 0.000 0.949 119 T CB 1.609 70.587 68.868 0.183 0.000 1.075 119 T HN 0.137 8.377 8.240 0.000 0.000 0.537 120 F N 0.011 119.998 119.950 0.061 0.000 2.561 120 F HA 0.525 5.053 4.527 0.001 0.000 0.313 120 F C -0.604 175.348 175.800 0.253 0.000 1.126 120 F CA -0.453 57.600 58.000 0.087 0.000 0.918 120 F CB 2.150 41.209 39.000 0.098 0.000 1.199 120 F HN 0.737 9.037 8.300 0.000 0.000 0.444 121 T N 5.648 120.152 114.554 -0.083 0.000 2.859 121 T HA 0.671 5.021 4.350 0.001 0.000 0.281 121 T C -0.887 173.759 174.700 -0.091 0.000 1.005 121 T CA -0.547 61.603 62.100 0.082 0.000 1.025 121 T CB 1.462 70.404 68.868 0.123 0.000 0.977 121 T HN 0.538 8.778 8.240 0.000 0.000 0.458 122 V N 0.701 120.655 119.914 0.067 0.000 2.914 122 V HA 0.748 4.869 4.120 0.001 0.000 0.314 122 V C -0.650 175.314 176.094 -0.216 0.000 1.084 122 V CA -1.245 61.008 62.300 -0.079 0.000 0.963 122 V CB 1.950 33.810 31.823 0.063 0.000 1.025 122 V HN 0.792 8.982 8.190 0.000 0.000 0.432 123 K N 2.364 122.463 120.400 -0.501 0.000 2.339 123 K HA 0.772 5.093 4.320 0.001 0.000 0.264 123 K C -1.709 174.732 176.600 -0.266 0.000 0.986 123 K CA -0.496 55.481 56.287 -0.517 0.000 0.866 123 K CB 1.759 33.622 32.500 -1.062 0.000 1.103 123 K HN 0.741 8.991 8.250 0.000 0.000 0.441 124 V N 3.053 122.906 119.914 -0.102 0.000 2.638 124 V HA 0.214 4.335 4.120 0.001 0.000 0.306 124 V C -0.093 175.996 176.094 -0.007 0.000 1.052 124 V CA -0.842 61.427 62.300 -0.052 0.000 0.885 124 V CB 1.653 33.442 31.823 -0.057 0.000 0.999 124 V HN 0.984 9.174 8.190 0.000 0.000 0.424 125 S N 3.303 118.988 115.700 -0.024 0.000 3.614 125 S HA -0.196 4.275 4.470 0.001 0.000 0.360 125 S C 1.391 175.986 174.600 -0.008 0.000 1.023 125 S CA 1.441 59.635 58.200 -0.010 0.000 1.114 125 S CB -1.341 61.858 63.200 -0.002 0.000 0.907 125 S HN 2.385 10.695 8.310 0.000 0.000 0.470 126 G N -0.218 108.564 108.800 -0.029 0.000 2.162 126 G HA2 -0.327 3.634 3.960 0.001 0.000 0.260 126 G HA3 -0.327 3.634 3.960 0.001 0.000 0.260 126 G C -0.069 174.794 174.900 -0.061 0.000 0.976 126 G CA 0.665 45.745 45.100 -0.033 0.000 0.655 126 G HN 0.764 9.054 8.290 0.000 0.000 0.533 127 R N 0.018 120.465 120.500 -0.088 0.000 2.740 127 R HA 0.573 4.914 4.340 0.001 0.000 0.282 127 R C -0.592 175.485 176.300 -0.372 0.000 0.969 127 R CA -0.818 55.152 56.100 -0.217 0.000 0.918 127 R CB 1.581 31.747 30.300 -0.222 0.000 1.175 127 R HN 0.326 8.596 8.270 0.000 0.000 0.464 128 E N 1.732 121.654 120.200 -0.462 0.000 2.216 128 E HA 0.288 4.639 4.350 0.001 0.000 0.279 128 E C -1.226 175.036 176.600 -0.562 0.000 0.997 128 E CA -0.390 55.797 56.400 -0.356 0.000 0.817 128 E CB 1.341 30.972 29.700 -0.115 0.000 1.096 128 E HN 0.344 8.704 8.360 0.000 0.000 0.393 129 Y N 1.940 122.284 120.300 0.073 0.000 2.477 129 Y HA 0.400 4.951 4.550 0.001 0.000 0.347 129 Y C -0.507 175.657 175.900 0.440 0.000 0.981 129 Y CA -1.042 57.160 58.100 0.169 0.000 1.033 129 Y CB 1.338 39.739 38.460 -0.100 0.000 1.245 129 Y HN 0.503 8.783 8.280 0.000 0.000 0.455 130 W N 0.936 122.546 121.300 0.517 0.000 2.864 130 W HA 0.800 5.460 4.660 0.001 0.000 0.343 130 W C -1.666 174.883 176.519 0.050 0.000 1.109 130 W CA -1.110 56.422 57.345 0.313 0.000 1.192 130 W CB 1.681 31.227 29.460 0.143 0.000 1.426 130 W HN 0.564 8.744 8.180 0.000 0.000 0.529 131 T N 1.191 115.777 114.554 0.053 0.000 2.909 131 T HA 0.210 4.560 4.350 0.001 0.000 0.299 131 T C 0.268 175.045 174.700 0.129 0.000 1.073 131 T CA -0.490 61.376 62.100 -0.390 0.000 0.999 131 T CB 1.056 69.334 68.868 -0.983 0.000 1.098 131 T HN 0.510 8.750 8.240 0.000 0.000 0.477 132 N N 2.167 120.921 118.700 0.089 0.000 2.230 132 N HA 0.082 4.823 4.740 0.001 0.000 0.202 132 N C -0.109 175.465 175.510 0.108 0.000 1.119 132 N CA -0.333 52.853 53.050 0.227 0.000 0.851 132 N CB 0.207 38.839 38.487 0.241 0.000 0.990 132 N HN 0.265 8.645 8.380 0.000 0.000 0.497 133 R N 0.900 121.409 120.500 0.014 0.000 2.220 133 R HA 0.080 4.421 4.340 0.001 0.000 0.340 133 R C 0.151 176.556 176.300 0.175 0.000 1.076 133 R CA -0.475 55.623 56.100 -0.004 0.000 0.920 133 R CB -0.232 30.029 30.300 -0.064 0.000 1.062 133 R HN 0.257 8.527 8.270 0.000 0.000 0.469 134 W N 1.900 123.182 121.300 -0.031 0.000 2.350 134 W HA -0.135 4.525 4.660 0.001 0.000 0.289 134 W C 1.196 177.684 176.519 -0.051 0.000 1.215 134 W CA 0.621 57.948 57.345 -0.031 0.000 1.236 134 W CB -0.816 28.647 29.460 0.004 0.000 1.130 134 W HN 0.561 8.741 8.180 0.000 0.000 0.541 135 N N 0.270 119.076 118.700 0.177 0.000 2.364 135 N HA -0.132 4.609 4.740 0.001 0.000 0.183 135 N C 1.709 177.251 175.510 0.054 0.000 1.022 135 N CA 1.078 54.182 53.050 0.090 0.000 0.883 135 N CB -0.912 37.611 38.487 0.059 0.000 0.965 135 N HN 0.127 8.507 8.380 0.000 0.000 0.438 136 L N 0.371 121.630 121.223 0.059 0.000 2.313 136 L HA -0.074 4.267 4.340 0.001 0.000 0.214 136 L C 2.125 178.974 176.870 -0.036 0.000 1.119 136 L CA 0.709 55.597 54.840 0.079 0.000 0.809 136 L CB -0.261 41.874 42.059 0.126 0.000 0.933 136 L HN 0.246 8.476 8.230 0.000 0.000 0.449 137 Q N 0.424 120.093 119.800 -0.219 0.000 2.014 137 Q HA -0.211 4.130 4.340 0.001 0.000 0.207 137 Q C -0.540 175.249 176.000 -0.351 0.000 0.993 137 Q CA 2.036 57.455 55.803 -0.641 0.000 0.850 137 Q CB -1.196 27.154 28.738 -0.647 0.000 0.916 137 Q HN 0.428 8.698 8.270 0.000 0.000 0.417 138 P HA -0.145 4.275 4.420 0.000 0.000 0.219 138 P C 1.205 178.470 177.300 -0.059 0.000 1.150 138 P CA 1.222 64.272 63.100 -0.082 0.000 0.814 138 P CB -0.037 31.629 31.700 -0.056 0.000 0.787 139 L N -1.139 120.046 121.223 -0.063 0.000 2.056 139 L HA -0.105 4.236 4.340 0.001 0.000 0.207 139 L C 2.834 179.697 176.870 -0.011 0.000 1.078 139 L CA 1.142 55.898 54.840 -0.140 0.000 0.749 139 L CB -0.955 41.012 42.059 -0.153 0.000 0.901 139 L HN -0.095 8.135 8.230 0.000 0.000 0.433 140 L N -0.586 120.751 121.223 0.190 0.000 2.056 140 L HA -0.206 4.134 4.340 0.001 0.000 0.207 140 L C 2.739 179.782 176.870 0.288 0.000 1.078 140 L CA 1.166 56.226 54.840 0.366 0.000 0.749 140 L CB -0.472 41.887 42.059 0.500 0.000 0.901 140 L HN 0.349 8.579 8.230 0.000 0.000 0.433 141 Q N -0.284 119.649 119.800 0.223 0.000 2.124 141 Q HA -0.197 4.144 4.340 0.001 0.000 0.202 141 Q C 2.255 178.330 176.000 0.126 0.000 0.977 141 Q CA 1.880 57.812 55.803 0.215 0.000 0.850 141 Q CB 0.100 28.951 28.738 0.188 0.000 0.901 141 Q HN 0.415 8.685 8.270 0.000 0.000 0.429 142 S N 0.316 116.053 115.700 0.061 0.000 2.368 142 S HA -0.132 4.338 4.470 0.001 0.000 0.225 142 S C 1.945 176.569 174.600 0.039 0.000 1.030 142 S CA 0.964 59.176 58.200 0.019 0.000 0.999 142 S CB -0.306 62.864 63.200 -0.050 0.000 0.844 142 S HN 0.580 8.890 8.310 0.000 0.000 0.459 143 A N 1.249 124.112 122.820 0.072 0.000 1.902 143 A HA -0.206 4.114 4.320 0.001 0.000 0.217 143 A C 2.102 179.762 177.584 0.128 0.000 1.181 143 A CA 1.784 53.903 52.037 0.136 0.000 0.623 143 A CB -0.753 18.442 19.000 0.325 0.000 0.818 143 A HN 0.566 8.716 8.150 0.000 0.000 0.443 144 Q N -0.441 119.445 119.800 0.144 0.000 2.084 144 Q HA -0.144 4.197 4.340 0.001 0.000 0.202 144 Q C 2.003 178.060 176.000 0.094 0.000 0.978 144 Q CA 1.608 57.486 55.803 0.124 0.000 0.844 144 Q CB -0.233 28.598 28.738 0.154 0.000 0.898 144 Q HN 0.683 8.953 8.270 0.000 0.000 0.426 145 L N 0.146 121.420 121.223 0.085 0.000 2.093 145 L HA -0.135 4.206 4.340 0.001 0.000 0.208 145 L C 2.479 179.379 176.870 0.050 0.000 1.085 145 L CA 1.654 56.532 54.840 0.064 0.000 0.755 145 L CB -0.426 41.665 42.059 0.053 0.000 0.904 145 L HN 0.417 8.647 8.230 0.000 0.000 0.435 146 T N -3.735 110.847 114.554 0.048 0.000 3.129 146 T HA 0.200 4.550 4.350 0.001 0.000 0.251 146 T C 1.347 176.073 174.700 0.043 0.000 1.117 146 T CA 0.344 62.468 62.100 0.039 0.000 1.034 146 T CB 0.255 69.141 68.868 0.030 0.000 0.968 146 T HN 0.441 8.681 8.240 0.000 0.000 0.526 147 G N 1.750 110.582 108.800 0.053 0.000 2.221 147 G HA2 -0.282 3.679 3.960 0.001 0.000 0.265 147 G HA3 -0.282 3.679 3.960 0.001 0.000 0.265 147 G C -0.154 174.777 174.900 0.052 0.000 1.041 147 G CA 0.347 45.477 45.100 0.050 0.000 0.807 147 G HN 0.762 9.052 8.290 0.000 0.000 0.502 148 M N 0.872 120.514 119.600 0.070 0.000 2.250 148 M HA 0.480 4.960 4.480 0.001 0.000 0.344 148 M C 0.695 177.039 176.300 0.074 0.000 1.150 148 M CA -0.030 55.318 55.300 0.080 0.000 1.147 148 M CB 0.668 33.339 32.600 0.119 0.000 1.498 148 M HN 0.127 8.417 8.290 0.000 0.000 0.461 149 T N 4.135 118.719 114.554 0.050 0.000 2.884 149 T HA 0.465 4.815 4.350 0.001 0.000 0.298 149 T C -0.522 174.179 174.700 0.002 0.000 0.998 149 T CA -0.656 61.453 62.100 0.015 0.000 1.124 149 T CB 0.458 69.325 68.868 -0.003 0.000 0.931 149 T HN 0.557 8.797 8.240 0.000 0.000 0.531 150 V N 0.965 120.844 119.914 -0.058 0.000 2.864 150 V HA 0.844 4.965 4.120 0.001 0.000 0.314 150 V C -0.290 175.674 176.094 -0.216 0.000 1.073 150 V CA -0.845 61.352 62.300 -0.172 0.000 0.956 150 V CB 2.198 33.895 31.823 -0.210 0.000 1.023 150 V HN 0.771 8.961 8.190 0.000 0.000 0.435 151 T N 5.322 119.704 114.554 -0.288 0.000 2.833 151 T HA 0.565 4.916 4.350 0.001 0.000 0.297 151 T C -0.315 174.159 174.700 -0.376 0.000 1.015 151 T CA -0.205 61.730 62.100 -0.276 0.000 0.963 151 T CB 0.754 69.498 68.868 -0.207 0.000 0.955 151 T HN 0.583 8.823 8.240 0.000 0.000 0.449 152 I N 4.547 124.826 120.570 -0.485 0.000 2.416 152 I HA 0.331 4.501 4.170 0.001 0.000 0.288 152 I C 0.213 176.031 176.117 -0.499 0.000 1.051 152 I CA -0.415 60.468 61.300 -0.695 0.000 1.375 152 I CB 0.286 37.605 38.000 -1.134 0.000 1.407 152 I HN 0.590 8.800 8.210 0.000 0.000 0.516 153 I N 5.404 125.773 120.570 -0.335 0.000 2.406 153 I HA 0.445 4.615 4.170 0.001 0.000 0.290 153 I C 0.169 176.212 176.117 -0.125 0.000 0.999 153 I CA -0.110 61.070 61.300 -0.200 0.000 1.124 153 I CB 1.883 39.804 38.000 -0.132 0.000 1.289 153 I HN 0.586 8.796 8.210 0.000 0.000 0.441 154 S N 3.594 119.224 115.700 -0.117 0.000 2.595 154 S HA 0.330 4.800 4.470 0.001 0.000 0.270 154 S C -0.084 174.487 174.600 -0.049 0.000 1.145 154 S CA -0.662 57.501 58.200 -0.062 0.000 0.825 154 S CB 1.393 64.565 63.200 -0.047 0.000 1.107 154 S HN 0.602 8.912 8.310 0.000 0.000 0.461 155 N N 1.074 119.758 118.700 -0.027 0.000 2.446 155 N HA 0.065 4.805 4.740 0.001 0.000 0.179 155 N C 0.263 175.775 175.510 0.002 0.000 1.054 155 N CA 1.050 54.091 53.050 -0.015 0.000 0.905 155 N CB -0.002 38.480 38.487 -0.010 0.000 0.973 155 N HN 0.760 9.140 8.380 0.000 0.000 0.448 156 T N -2.087 112.476 114.554 0.015 0.000 2.772 156 T HA 0.404 4.754 4.350 0.001 0.000 0.288 156 T C 0.530 175.283 174.700 0.089 0.000 0.994 156 T CA -0.743 61.386 62.100 0.049 0.000 0.951 156 T CB 1.011 69.915 68.868 0.060 0.000 0.933 156 T HN 0.021 8.261 8.240 0.000 0.000 0.447 157 c N 2.572 121.233 118.600 0.102 0.000 3.183 157 c HA 0.359 4.929 4.570 0.001 0.000 0.285 157 c C 1.532 175.773 174.090 0.251 0.000 1.313 157 c CA -0.421 56.018 56.329 0.183 0.000 1.711 157 c CB -1.327 41.226 42.510 0.072 0.000 2.135 157 c HN 1.016 9.246 8.230 0.000 0.000 0.651 158 S N 0.682 116.466 115.700 0.140 0.000 2.585 158 S HA 0.270 4.741 4.470 0.001 0.000 0.273 158 S C 0.142 174.729 174.600 -0.023 0.000 1.339 158 S CA -0.025 58.214 58.200 0.065 0.000 1.028 158 S CB 0.708 63.934 63.200 0.044 0.000 0.906 158 S HN 0.368 8.678 8.310 0.000 0.000 0.528 159 S N 1.243 116.868 115.700 -0.124 0.000 2.558 159 S HA 0.414 4.884 4.470 0.001 0.000 0.293 159 S C 1.505 176.019 174.600 -0.144 0.000 1.292 159 S CA 0.842 58.877 58.200 -0.276 0.000 1.063 159 S CB -0.798 62.293 63.200 -0.181 0.000 0.831 159 S HN 2.177 10.487 8.310 0.000 0.000 0.499 160 G N 3.209 111.915 108.800 -0.157 0.000 2.176 160 G HA2 -0.214 3.747 3.960 0.001 0.000 0.232 160 G HA3 -0.214 3.747 3.960 0.001 0.000 0.232 160 G C 0.193 175.271 174.900 0.297 0.000 0.986 160 G CA 0.180 45.331 45.100 0.086 0.000 0.643 160 G HN 0.878 9.168 8.290 0.000 0.000 0.522 161 S N 0.214 116.024 115.700 0.183 0.000 2.617 161 S HA 0.624 5.094 4.470 0.001 0.000 0.269 161 S C 0.913 175.489 174.600 -0.039 0.000 1.292 161 S CA 0.122 58.456 58.200 0.223 0.000 1.010 161 S CB 1.539 64.871 63.200 0.219 0.000 0.944 161 S HN 1.234 9.544 8.310 0.000 0.000 0.536 162 G N 0.380 108.932 108.800 -0.413 0.000 2.476 162 G HA2 0.645 4.605 3.960 0.001 0.000 0.286 162 G HA3 0.645 4.605 3.960 0.001 0.000 0.286 162 G C -0.872 173.805 174.900 -0.373 0.000 1.177 162 G CA -0.590 43.794 45.100 -1.193 0.000 0.870 162 G HN 0.574 8.864 8.290 0.000 0.000 0.528 163 F N -2.062 117.570 119.950 -0.531 0.000 2.686 163 F HA 0.749 5.276 4.527 0.001 0.000 0.311 163 F C 0.031 175.692 175.800 -0.231 0.000 1.128 163 F CA -1.169 56.653 58.000 -0.297 0.000 0.946 163 F CB 1.817 40.665 39.000 -0.254 0.000 1.336 163 F HN 0.686 8.986 8.300 0.000 0.000 0.457 164 A N 0.583 123.317 122.820 -0.144 0.000 2.674 164 A HA 0.439 4.760 4.320 0.001 0.000 0.274 164 A C -0.497 177.087 177.584 -0.000 0.000 1.065 164 A CA 0.054 51.974 52.037 -0.194 0.000 0.978 164 A CB -0.215 18.686 19.000 -0.166 0.000 1.242 164 A HN 0.808 8.958 8.150 0.000 0.000 0.583 165 E N -0.181 120.103 120.200 0.140 0.000 2.275 165 E HA 0.587 4.938 4.350 0.001 0.000 0.270 165 E C -1.838 174.798 176.600 0.060 0.000 0.882 165 E CA -0.541 55.901 56.400 0.070 0.000 0.758 165 E CB 2.507 32.209 29.700 0.003 0.000 1.195 165 E HN 0.389 8.749 8.360 0.000 0.000 0.419 166 V N 3.778 123.660 119.914 -0.053 0.000 2.924 166 V HA 0.362 4.482 4.120 0.001 0.000 0.300 166 V C -1.750 174.076 176.094 -0.448 0.000 1.227 166 V CA -0.456 61.680 62.300 -0.274 0.000 0.954 166 V CB 1.915 33.565 31.823 -0.289 0.000 1.055 166 V HN 0.847 9.037 8.190 0.000 0.000 0.429 167 Q N 4.142 123.675 119.800 -0.446 0.000 2.245 167 Q HA 0.614 4.954 4.340 0.001 0.000 0.256 167 Q C -1.816 173.866 176.000 -0.530 0.000 0.942 167 Q CA -0.621 54.970 55.803 -0.354 0.000 0.896 167 Q CB 1.633 30.267 28.738 -0.174 0.000 1.272 167 Q HN 0.717 8.987 8.270 0.000 0.000 0.442 168 F N 3.875 123.821 119.950 -0.006 0.000 2.361 168 F HA 0.360 4.887 4.527 0.000 0.000 0.364 168 F C 0.443 176.240 175.800 -0.005 0.000 1.117 168 F CA -0.446 57.553 58.000 -0.002 0.000 1.071 168 F CB 0.901 39.908 39.000 0.010 0.000 1.188 168 F HN 0.823 9.123 8.300 0.000 0.000 0.464 169 N N 0.000 118.765 118.700 0.109 0.000 0.000 169 N HA 0.000 4.741 4.740 0.001 0.000 0.000 169 N CA 0.000 53.087 53.050 0.061 0.000 0.000 169 N CB 0.000 38.532 38.487 0.075 0.000 0.000 169 N HN 0.000 8.380 8.380 0.000 0.000 0.000