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 2adl_1_B DATA FIRST_RESID 101 DATA SEQUENCE MKQRITVTVD SDSYQLLKAY DVNISGLVST TMQNEARRLR AERWKVENQE DATA SEQUENCE GMVEVARFIE MNGSFADENK DW 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 M HA 0.000 4.480 4.480 0.000 0.000 0.000 101 M C 0.000 176.300 176.300 0.001 0.000 0.000 101 M CA 0.000 55.300 55.300 0.000 0.000 0.000 101 M CB 0.000 32.600 32.600 0.001 0.000 0.000 102 K N 1.592 121.992 120.400 0.000 0.000 2.340 102 K HA 0.341 4.661 4.320 0.001 0.000 0.244 102 K C -1.444 175.155 176.600 -0.001 0.000 0.973 102 K CA -0.453 55.834 56.287 0.000 0.000 0.828 102 K CB 2.086 34.586 32.500 0.000 0.000 1.226 102 K HN 0.068 8.318 8.250 -0.000 0.000 0.437 103 Q N 1.393 121.193 119.800 -0.001 0.000 2.341 103 Q HA 0.124 4.462 4.340 -0.003 0.000 0.268 103 Q C -0.642 175.355 176.000 -0.004 0.000 1.013 103 Q CA -0.304 55.498 55.803 -0.002 0.000 0.798 103 Q CB 1.288 30.026 28.738 -0.001 0.000 1.253 103 Q HN 0.337 8.607 8.270 -0.000 0.000 0.457 104 R N 6.774 127.270 120.500 -0.007 0.000 2.248 104 R HA 0.117 4.451 4.340 -0.009 0.000 0.337 104 R C -0.335 175.956 176.300 -0.014 0.000 1.106 104 R CA -0.358 55.736 56.100 -0.010 0.000 0.959 104 R CB 0.184 30.477 30.300 -0.012 0.000 1.075 104 R HN 0.437 8.703 8.270 -0.006 0.000 0.480 105 I N 6.361 126.922 120.570 -0.015 0.000 2.291 105 I HA 0.166 4.325 4.170 -0.018 0.000 0.292 105 I C -0.889 175.208 176.117 -0.033 0.000 1.064 105 I CA -0.153 61.136 61.300 -0.019 0.000 1.269 105 I CB 0.283 38.276 38.000 -0.012 0.000 1.418 105 I HN 0.152 8.355 8.210 -0.012 0.000 0.485 106 T N 8.951 123.480 114.554 -0.041 0.000 2.842 106 T HA 0.248 4.551 4.350 -0.079 0.000 0.308 106 T C -0.530 174.126 174.700 -0.074 0.000 1.041 106 T CA -0.328 61.734 62.100 -0.063 0.000 0.964 106 T CB 0.706 69.540 68.868 -0.055 0.000 0.972 106 T HN 0.263 8.483 8.240 -0.032 0.000 0.460 107 V N 8.169 128.018 119.914 -0.108 0.000 2.218 107 V HA 0.233 4.309 4.120 -0.073 0.000 0.261 107 V C -1.062 174.933 176.094 -0.165 0.000 1.142 107 V CA -1.425 60.809 62.300 -0.109 0.000 0.965 107 V CB 0.602 32.373 31.823 -0.087 0.000 1.190 107 V HN 0.516 8.627 8.190 -0.132 0.000 0.478 108 T N 9.259 123.743 114.554 -0.117 0.000 2.761 108 T HA -0.163 4.091 4.350 -0.160 0.000 0.262 108 T C -0.128 174.516 174.700 -0.093 0.000 0.968 108 T CA 1.634 63.665 62.100 -0.115 0.000 1.235 108 T CB -0.362 68.467 68.868 -0.065 0.000 0.925 108 T HN 0.048 8.237 8.240 -0.084 0.000 0.545 109 V N 7.499 127.329 119.914 -0.140 0.000 2.865 109 V HA 0.098 4.476 4.120 -0.001 -0.258 0.163 109 V C 1.255 177.380 176.094 0.050 0.000 1.150 109 V CA 0.682 62.970 62.300 -0.019 0.000 1.413 109 V CB 0.681 32.544 31.823 0.066 0.000 1.014 109 V HN -0.141 7.885 8.190 -0.274 0.000 0.453 110 D N -3.753 116.733 120.400 0.143 0.000 2.593 110 D HA -0.278 4.449 4.640 0.145 0.000 0.176 110 D C -0.114 176.236 176.300 0.082 0.000 1.580 110 D CA 2.526 56.594 54.000 0.112 0.000 1.831 110 D CB -0.957 39.881 40.800 0.063 0.000 1.384 110 D HN 0.524 9.060 8.370 0.277 0.000 0.479 111 S N -0.266 115.474 115.700 0.067 0.000 2.566 111 S HA 0.011 4.507 4.470 0.042 0.000 0.234 111 S C -0.333 174.300 174.600 0.055 0.000 1.075 111 S CA 1.347 59.576 58.200 0.048 0.000 0.926 111 S CB 1.765 64.983 63.200 0.030 0.000 0.811 111 S HN -0.013 8.171 8.310 0.063 0.164 0.518 112 D N 0.672 121.113 120.400 0.069 0.000 2.369 112 D HA 0.055 4.726 4.640 0.051 0.000 0.241 112 D C 0.156 176.516 176.300 0.100 0.000 1.271 112 D CA 0.433 54.478 54.000 0.074 0.000 0.942 112 D CB 0.824 41.668 40.800 0.073 0.000 1.129 112 D HN -0.288 8.122 8.370 0.067 0.000 0.476 113 S N -0.490 115.259 115.700 0.081 0.000 2.474 113 S HA -0.308 4.182 4.470 0.034 0.000 0.235 113 S C 1.061 175.711 174.600 0.082 0.000 0.997 113 S CA 2.679 60.914 58.200 0.058 0.000 0.949 113 S CB -0.082 63.136 63.200 0.030 0.000 0.766 113 S HN 0.305 8.655 8.310 0.067 0.000 0.517 114 Y N 2.421 122.733 120.300 0.019 0.000 2.062 114 Y HA -0.576 3.995 4.550 0.035 0.000 0.273 114 Y C 0.698 176.624 175.900 0.043 0.000 1.206 114 Y CA 3.168 61.286 58.100 0.031 0.000 1.125 114 Y CB -0.478 37.997 38.460 0.024 0.000 0.951 114 Y HN -0.196 8.191 8.280 0.252 0.044 0.501 115 Q N -2.302 117.417 119.800 -0.135 0.000 2.112 115 Q HA -0.497 3.518 4.340 -0.542 0.000 0.206 115 Q C 2.318 178.206 176.000 -0.186 0.000 0.987 115 Q CA 2.757 58.420 55.803 -0.233 0.000 0.858 115 Q CB -0.944 27.826 28.738 0.054 0.000 0.905 115 Q HN -0.205 8.251 8.270 0.302 -0.005 0.420 116 L N -1.730 119.435 121.223 -0.095 0.000 2.079 116 L HA -0.338 3.971 4.340 -0.052 0.000 0.210 116 L C 1.690 178.553 176.870 -0.012 0.000 1.081 116 L CA 2.840 57.638 54.840 -0.071 0.000 0.752 116 L CB -0.191 41.814 42.059 -0.091 0.000 0.896 116 L HN -0.268 7.816 8.230 -0.056 0.113 0.433 117 L N -3.303 117.911 121.223 -0.015 0.000 2.072 117 L HA -0.225 4.442 4.340 0.545 0.000 0.205 117 L C 1.494 178.433 176.870 0.115 0.000 1.079 117 L CA 2.664 57.630 54.840 0.209 0.000 0.752 117 L CB 0.019 42.122 42.059 0.074 0.000 0.906 117 L HN -0.493 7.572 8.230 -0.104 0.104 0.436 118 K N -3.262 117.008 120.400 -0.217 0.000 2.228 118 K HA -0.137 4.075 4.320 -0.176 0.002 0.202 118 K C 2.438 178.966 176.600 -0.118 0.000 1.051 118 K CA 2.150 58.287 56.287 -0.250 0.000 0.960 118 K CB -0.209 31.983 32.500 -0.513 0.000 0.743 118 K HN -0.297 7.701 8.250 -0.421 0.000 0.458 119 A N -0.416 122.365 122.820 -0.065 0.000 2.168 119 A HA -0.145 4.165 4.320 -0.017 0.000 0.215 119 A C 0.053 177.688 177.584 0.084 0.000 1.152 119 A CA 2.093 54.132 52.037 0.003 0.000 0.716 119 A CB -0.279 18.722 19.000 0.002 0.000 0.794 119 A HN 0.548 8.498 8.150 -0.098 0.140 0.465 120 Y N -7.782 112.469 120.300 -0.082 0.000 2.610 120 Y HA 0.322 4.845 4.550 -0.044 0.000 0.254 120 Y C -1.650 174.219 175.900 -0.053 0.000 1.110 120 Y CA -0.904 57.163 58.100 -0.056 0.000 1.238 120 Y CB 1.464 39.894 38.460 -0.049 0.000 1.322 120 Y HN -0.748 7.479 8.280 0.220 0.184 0.547 121 D N -0.278 119.855 120.400 -0.445 0.000 3.706 121 D HA -0.080 4.340 4.640 -0.365 0.000 0.189 121 D C -1.522 174.628 176.300 -0.249 0.000 1.335 121 D CA 0.841 54.539 54.000 -0.503 0.000 1.472 121 D CB 0.497 40.727 40.800 -0.950 0.000 1.083 121 D HN -0.717 7.409 8.370 -0.178 0.136 0.828 122 V N 1.182 121.003 119.914 -0.155 0.000 2.248 122 V HA -0.269 3.781 4.120 -0.117 0.000 0.230 122 V C -1.693 174.366 176.094 -0.057 0.000 1.383 122 V CA 1.536 63.779 62.300 -0.095 0.000 1.442 122 V CB -0.509 31.280 31.823 -0.056 0.000 1.472 122 V HN 0.013 8.116 8.190 -0.145 0.000 0.490 123 N N 7.235 125.899 118.700 -0.060 0.000 2.697 123 N HA 0.063 4.797 4.740 -0.009 0.000 0.253 123 N C -1.196 174.312 175.510 -0.004 0.000 1.604 123 N CA 0.430 53.462 53.050 -0.031 0.000 0.772 123 N CB 1.269 39.721 38.487 -0.058 0.000 1.267 123 N HN 0.420 8.704 8.380 -0.081 0.048 0.510 124 I N -1.397 119.194 120.570 0.034 0.000 4.706 124 I HA 0.270 4.468 4.170 0.047 0.000 0.321 124 I C 1.346 177.516 176.117 0.087 0.000 1.249 124 I CA 0.891 62.230 61.300 0.064 0.000 1.321 124 I CB 0.539 38.592 38.000 0.088 0.000 1.342 124 I HN -0.133 8.106 8.210 0.049 0.000 0.463 125 S N 3.421 119.185 115.700 0.107 0.000 2.390 125 S HA -0.326 4.208 4.470 0.106 0.000 0.234 125 S C 2.439 177.072 174.600 0.055 0.000 1.063 125 S CA 4.063 62.317 58.200 0.090 0.000 1.108 125 S CB -1.164 62.082 63.200 0.077 0.000 0.975 125 S HN 0.097 8.477 8.310 0.117 0.000 0.442 126 G N 0.196 109.021 108.800 0.042 0.000 2.408 126 G HA2 -0.194 3.781 3.960 0.025 0.000 0.217 126 G HA3 -0.194 3.780 3.960 0.023 0.000 0.217 126 G C 1.142 176.060 174.900 0.031 0.000 1.150 126 G CA 1.344 46.461 45.100 0.029 0.000 0.776 126 G HN 0.506 8.825 8.290 0.042 -0.004 0.542 127 L N 1.126 122.371 121.223 0.037 0.000 2.043 127 L HA -0.279 4.079 4.340 0.030 0.000 0.212 127 L C 1.424 178.319 176.870 0.042 0.000 1.075 127 L CA 2.146 57.009 54.840 0.038 0.000 0.752 127 L CB -0.011 42.075 42.059 0.045 0.000 0.891 127 L HN -0.669 7.481 8.230 0.039 0.104 0.432 128 V N -0.524 119.421 119.914 0.053 0.000 2.231 128 V HA -0.565 3.587 4.120 0.053 0.000 0.250 128 V C 1.919 178.033 176.094 0.033 0.000 1.058 128 V CA 5.319 67.648 62.300 0.049 0.000 1.022 128 V CB -0.884 30.970 31.823 0.052 0.000 0.640 128 V HN 0.965 8.988 8.190 0.063 0.204 0.445 129 S N -3.350 112.366 115.700 0.028 0.000 2.474 129 S HA -0.189 4.292 4.470 0.018 0.000 0.235 129 S C 1.386 175.998 174.600 0.019 0.000 0.997 129 S CA 3.323 61.535 58.200 0.020 0.000 0.949 129 S CB -0.802 62.409 63.200 0.017 0.000 0.766 129 S HN 0.061 8.389 8.310 0.030 0.000 0.517 130 T N 5.133 119.700 114.554 0.022 0.000 2.814 130 T HA -0.045 4.315 4.350 0.016 0.000 0.254 130 T C 1.313 176.025 174.700 0.020 0.000 1.037 130 T CA 4.461 66.573 62.100 0.020 0.000 1.143 130 T CB 0.294 69.174 68.868 0.020 0.000 0.866 130 T HN -0.282 7.780 8.240 0.026 0.193 0.431 131 T N 3.707 118.276 114.554 0.025 0.000 2.737 131 T HA -0.444 3.920 4.350 0.023 0.000 0.269 131 T C 1.865 176.578 174.700 0.021 0.000 1.040 131 T CA 4.496 66.611 62.100 0.025 0.000 1.142 131 T CB 0.030 68.916 68.868 0.031 0.000 0.861 131 T HN 0.518 8.654 8.240 0.029 0.122 0.456 132 M N -0.953 118.660 119.600 0.021 0.000 2.394 132 M HA -0.181 4.309 4.480 0.018 0.000 0.264 132 M C 1.609 177.918 176.300 0.015 0.000 1.073 132 M CA 3.267 58.578 55.300 0.018 0.000 1.111 132 M CB -0.184 32.426 32.600 0.017 0.000 1.401 132 M HN -0.494 7.793 8.290 0.023 0.017 0.448 133 Q N 0.707 120.516 119.800 0.015 0.000 2.020 133 Q HA -0.435 3.911 4.340 0.011 0.000 0.202 133 Q C 1.967 177.974 176.000 0.012 0.000 0.982 133 Q CA 4.253 60.064 55.803 0.012 0.000 0.838 133 Q CB -0.341 28.404 28.738 0.012 0.000 0.899 133 Q HN 0.162 8.264 8.270 0.016 0.178 0.423 134 N N -0.817 117.890 118.700 0.013 0.000 2.137 134 N HA -0.376 4.370 4.740 0.011 0.000 0.190 134 N C 2.327 177.844 175.510 0.012 0.000 1.017 134 N CA 3.538 56.595 53.050 0.012 0.000 0.859 134 N CB -0.152 38.343 38.487 0.013 0.000 1.002 134 N HN -0.323 8.065 8.380 0.014 0.000 0.428 135 E N -0.277 119.931 120.200 0.013 0.000 2.107 135 E HA -0.278 4.080 4.350 0.013 0.000 0.191 135 E C 2.017 178.625 176.600 0.012 0.000 0.982 135 E CA 2.529 58.937 56.400 0.013 0.000 0.809 135 E CB -0.105 29.603 29.700 0.015 0.000 0.756 135 E HN -0.588 7.681 8.360 0.014 0.100 0.459 136 A N -0.028 122.799 122.820 0.012 0.000 1.883 136 A HA -0.256 4.070 4.320 0.011 0.000 0.217 136 A C 2.085 179.674 177.584 0.009 0.000 1.186 136 A CA 2.847 54.890 52.037 0.011 0.000 0.624 136 A CB -0.503 18.503 19.000 0.010 0.000 0.822 136 A HN 0.471 8.381 8.150 0.012 0.247 0.444 137 R N -3.516 116.990 120.500 0.009 0.000 2.061 137 R HA -0.196 4.148 4.340 0.006 0.000 0.230 137 R C 2.664 178.969 176.300 0.007 0.000 1.140 137 R CA 1.489 57.593 56.100 0.007 0.000 0.940 137 R CB -0.567 29.737 30.300 0.006 0.000 0.839 137 R HN 0.280 8.446 8.270 0.009 0.110 0.429 138 R N -2.789 117.716 120.500 0.009 0.000 2.211 138 R HA -0.181 4.164 4.340 0.007 0.000 0.240 138 R C 1.175 177.482 176.300 0.011 0.000 1.144 138 R CA 0.684 56.789 56.100 0.009 0.000 0.992 138 R CB -0.413 29.893 30.300 0.010 0.000 0.869 138 R HN -0.347 7.929 8.270 0.009 0.000 0.462 139 L N 0.088 121.318 121.223 0.012 0.000 2.865 139 L HA -0.250 4.099 4.340 0.016 0.000 0.283 139 L C 0.217 177.096 176.870 0.015 0.000 1.101 139 L CA 1.385 56.234 54.840 0.014 0.000 1.061 139 L CB -1.232 40.835 42.059 0.013 0.000 1.437 139 L HN -0.294 7.783 8.230 0.011 0.159 0.460 140 R N 3.761 124.272 120.500 0.019 0.000 2.531 140 R HA 0.007 4.357 4.340 0.017 0.000 0.316 140 R C -1.155 175.165 176.300 0.033 0.000 0.955 140 R CA -1.002 55.110 56.100 0.020 0.000 1.120 140 R CB 1.363 31.671 30.300 0.015 0.000 1.361 140 R HN -0.205 8.077 8.270 0.021 0.000 0.534 141 A N -0.517 122.324 122.820 0.035 0.000 1.478 141 A HA -0.240 4.103 4.320 0.038 0.000 0.209 141 A C -0.558 177.065 177.584 0.064 0.000 1.187 141 A CA 0.480 52.544 52.037 0.045 0.000 0.583 141 A CB -0.652 18.378 19.000 0.049 0.000 1.272 141 A HN -0.108 8.059 8.150 0.029 0.000 0.177 142 E N 0.524 120.760 120.200 0.060 0.000 7.265 142 E HA -0.296 4.089 4.350 0.059 0.000 0.164 142 E C -1.164 175.491 176.600 0.092 0.000 1.481 142 E CA 1.476 57.922 56.400 0.076 0.000 2.570 142 E CB 0.223 29.980 29.700 0.096 0.000 1.722 142 E HN 0.204 8.591 8.360 0.046 0.000 0.432 143 R N -1.363 119.211 120.500 0.123 0.000 2.694 143 R HA 0.158 4.543 4.340 0.076 0.000 0.334 143 R C -1.413 175.002 176.300 0.191 0.000 1.143 143 R CA -0.397 55.774 56.100 0.118 0.000 1.073 143 R CB 0.364 30.721 30.300 0.096 0.000 1.366 143 R HN 0.120 8.469 8.270 0.131 0.000 0.577 144 W N 0.298 121.598 121.300 -0.000 0.000 2.543 144 W HA 0.182 4.842 4.660 -0.001 0.000 0.318 144 W C -1.377 175.141 176.519 -0.000 0.000 1.002 144 W CA 0.368 57.713 57.345 -0.001 0.000 1.302 144 W CB 0.871 30.331 29.460 -0.001 0.000 1.299 144 W HN -0.120 8.133 8.180 0.260 0.083 0.424 145 K N 4.804 125.084 120.400 -0.200 0.000 3.056 145 K HA 0.082 4.372 4.320 -0.050 0.000 0.231 145 K C -1.371 175.055 176.600 -0.291 0.000 2.020 145 K CA 0.423 56.619 56.287 -0.151 0.000 1.343 145 K CB 1.352 33.823 32.500 -0.049 0.000 2.325 145 K HN 0.301 8.320 8.250 -0.384 0.000 0.513 146 V N -0.798 118.964 119.914 -0.252 0.000 2.653 146 V HA 0.268 4.212 4.120 -0.294 0.000 0.298 146 V C -1.107 174.869 176.094 -0.197 0.000 1.097 146 V CA -0.935 61.228 62.300 -0.229 0.000 0.908 146 V CB 0.636 32.377 31.823 -0.136 0.000 1.024 146 V HN -0.416 7.655 8.190 -0.199 0.000 0.435 147 E N 4.014 124.084 120.200 -0.216 0.000 9.237 147 E HA -0.343 3.917 4.350 -0.149 0.000 0.412 147 E C -1.434 175.080 176.600 -0.144 0.000 1.429 147 E CA 0.667 56.975 56.400 -0.154 0.000 2.483 147 E CB 0.095 29.734 29.700 -0.102 0.000 1.050 147 E HN 0.432 8.636 8.360 -0.260 0.000 0.408 148 N N -0.090 118.553 118.700 -0.094 0.000 2.906 148 N HA 0.114 4.811 4.740 -0.073 0.000 0.327 148 N C -0.794 174.690 175.510 -0.044 0.000 1.344 148 N CA -0.250 52.761 53.050 -0.065 0.000 0.823 148 N CB 1.254 39.715 38.487 -0.044 0.000 1.351 148 N HN 0.102 8.433 8.380 -0.081 0.000 0.604 149 Q N 1.056 120.840 119.800 -0.028 0.000 2.247 149 Q HA -0.096 4.230 4.340 -0.023 0.000 0.288 149 Q C -0.502 175.483 176.000 -0.025 0.000 1.079 149 Q CA 0.954 56.744 55.803 -0.022 0.000 0.932 149 Q CB 0.323 29.054 28.738 -0.012 0.000 1.133 149 Q HN 0.265 8.522 8.270 -0.021 0.000 0.377 150 E N 3.196 123.380 120.200 -0.027 0.000 2.254 150 E HA 0.054 4.387 4.350 -0.029 0.000 0.258 150 E C 0.462 177.046 176.600 -0.027 0.000 1.033 150 E CA -0.624 55.759 56.400 -0.028 0.000 0.893 150 E CB 0.844 30.526 29.700 -0.031 0.000 1.204 150 E HN -0.099 8.245 8.360 -0.026 0.000 0.425 151 G N -0.419 108.363 108.800 -0.031 0.000 2.141 151 G HA2 -0.294 3.641 3.960 -0.043 0.000 0.195 151 G HA3 -0.294 3.647 3.960 -0.033 0.000 0.195 151 G C -0.904 173.976 174.900 -0.034 0.000 1.012 151 G CA -0.057 45.022 45.100 -0.035 0.000 0.696 151 G HN 0.279 8.550 8.290 -0.033 0.000 0.508 152 M N 1.700 121.282 119.600 -0.030 0.000 2.184 152 M HA 0.003 4.469 4.480 -0.023 0.000 0.351 152 M C -0.529 175.753 176.300 -0.031 0.000 1.395 152 M CA 0.439 55.724 55.300 -0.026 0.000 1.117 152 M CB 0.458 33.045 32.600 -0.022 0.000 1.708 152 M HN -0.532 7.740 8.290 -0.030 0.000 0.468 153 V N 0.479 120.375 119.914 -0.030 0.000 2.524 153 V HA 0.302 4.401 4.120 -0.035 0.000 0.297 153 V C -0.406 175.674 176.094 -0.023 0.000 1.035 153 V CA -0.591 61.689 62.300 -0.033 0.000 0.867 153 V CB 1.350 33.145 31.823 -0.046 0.000 1.004 153 V HN 0.135 8.310 8.190 -0.026 0.000 0.426 154 E N 4.491 124.679 120.200 -0.020 0.000 2.152 154 E HA -0.135 4.208 4.350 -0.012 0.000 0.192 154 E C 0.028 176.621 176.600 -0.011 0.000 0.983 154 E CA 1.539 57.931 56.400 -0.013 0.000 0.818 154 E CB 0.504 30.198 29.700 -0.011 0.000 0.758 154 E HN 0.528 8.875 8.360 -0.022 0.000 0.467 155 V N -2.009 117.897 119.914 -0.013 0.000 6.981 155 V HA 0.204 4.322 4.120 -0.004 0.000 0.267 155 V C -1.230 174.857 176.094 -0.012 0.000 1.691 155 V CA -0.600 61.695 62.300 -0.008 0.000 0.587 155 V CB 1.257 33.079 31.823 -0.002 0.000 1.625 155 V HN -0.504 7.675 8.190 -0.018 0.000 0.354 156 A N -1.303 121.513 122.820 -0.007 0.000 3.066 156 A HA 0.175 4.471 4.320 -0.040 0.000 0.194 156 A C -0.849 176.741 177.584 0.009 0.000 0.972 156 A CA -0.128 51.903 52.037 -0.010 0.000 1.183 156 A CB 0.266 19.273 19.000 0.012 0.000 1.269 156 A HN -0.101 8.049 8.150 0.001 0.000 0.567 157 R N -0.892 119.608 120.500 -0.000 0.000 2.756 157 R HA 0.087 4.469 4.340 0.070 0.000 0.264 157 R C -1.251 175.078 176.300 0.048 0.000 1.026 157 R CA -0.185 55.936 56.100 0.036 0.000 1.121 157 R CB 0.257 30.567 30.300 0.016 0.000 0.999 157 R HN 0.074 8.334 8.270 -0.015 0.000 0.449 158 F N 0.725 120.674 119.950 -0.003 0.000 2.671 158 F HA 0.218 4.744 4.527 -0.002 0.000 0.384 158 F C -1.321 174.478 175.800 -0.002 0.000 1.351 158 F CA -0.874 57.125 58.000 -0.002 0.000 1.151 158 F CB 0.843 39.843 39.000 -0.000 0.000 1.147 158 F HN 0.139 8.562 8.300 0.204 0.000 0.513 159 I N 1.894 122.592 120.570 0.213 0.000 2.750 159 I HA 0.337 4.598 4.170 0.152 0.000 0.279 159 I C 0.065 176.231 176.117 0.082 0.000 1.206 159 I CA -1.125 60.255 61.300 0.133 0.000 1.101 159 I CB -1.334 36.712 38.000 0.076 0.000 1.431 159 I HN -0.370 7.924 8.210 0.141 0.000 0.551 160 E N 4.444 124.700 120.200 0.093 0.000 2.152 160 E HA -0.155 4.211 4.350 0.026 0.000 0.192 160 E C -0.604 176.013 176.600 0.027 0.000 0.983 160 E CA 1.319 57.747 56.400 0.047 0.000 0.818 160 E CB 0.273 30.004 29.700 0.051 0.000 0.758 160 E HN 0.513 8.963 8.360 0.150 0.000 0.467 161 M N -1.995 117.625 119.600 0.034 0.000 0.000 161 M HA 0.154 4.624 4.480 -0.017 0.000 0.000 161 M C -1.032 175.273 176.300 0.008 0.000 0.000 161 M CA -0.825 54.479 55.300 0.007 0.000 0.000 161 M CB 2.946 35.555 32.600 0.015 0.000 0.000 161 M HN -0.975 7.330 8.290 0.058 0.020 0.000 162 N N -1.238 117.456 118.700 -0.011 0.000 2.376 162 N HA -0.056 4.683 4.740 -0.001 0.000 0.177 162 N C 0.309 175.827 175.510 0.013 0.000 1.024 162 N CA 1.509 54.556 53.050 -0.004 0.000 0.893 162 N CB 0.946 39.421 38.487 -0.021 0.000 0.980 162 N HN 0.135 8.496 8.380 -0.032 0.000 0.439 163 G N -2.491 106.324 108.800 0.026 0.000 3.685 163 G HA2 -0.067 3.912 3.960 0.032 0.000 0.215 163 G HA3 -0.067 3.912 3.960 0.033 0.000 0.215 163 G C -0.181 174.756 174.900 0.060 0.000 0.987 163 G CA 0.058 45.181 45.100 0.037 0.000 0.884 163 G HN 0.002 8.306 8.290 0.025 0.000 0.406 164 S N -2.362 113.391 115.700 0.087 0.000 4.257 164 S HA 0.068 4.619 4.470 0.136 0.000 0.208 164 S C -1.794 172.983 174.600 0.295 0.000 1.152 164 S CA 0.160 58.449 58.200 0.148 0.000 1.110 164 S CB 0.495 63.767 63.200 0.120 0.000 1.434 164 S HN -0.428 7.925 8.310 0.072 0.000 0.509 165 F N 0.027 119.983 119.950 0.011 0.000 2.878 165 F HA 0.016 4.549 4.527 0.010 0.000 0.322 165 F C -1.862 173.943 175.800 0.009 0.000 1.154 165 F CA -0.373 57.632 58.000 0.009 0.000 0.896 165 F CB 1.335 40.340 39.000 0.008 0.000 1.313 165 F HN -0.666 7.742 8.300 0.180 0.000 0.451 166 A N 2.901 125.696 122.820 -0.042 0.000 2.807 166 A HA 0.083 4.406 4.320 0.006 0.000 0.307 166 A C -1.298 176.366 177.584 0.134 0.000 1.532 166 A CA 0.336 52.377 52.037 0.007 0.000 1.215 166 A CB -1.030 17.910 19.000 -0.102 0.000 1.127 166 A HN 0.353 8.222 8.150 -0.469 0.000 0.543 167 D N 0.393 120.872 120.400 0.132 0.000 2.712 167 D HA 0.032 4.733 4.640 0.103 0.000 0.300 167 D C -1.021 175.322 176.300 0.072 0.000 1.521 167 D CA 0.395 54.463 54.000 0.113 0.000 0.790 167 D CB 0.983 41.862 40.800 0.131 0.000 1.155 167 D HN 0.214 8.652 8.370 0.114 0.000 0.456 168 E N -1.004 119.230 120.200 0.057 0.000 2.472 168 E HA 0.047 4.424 4.350 0.044 0.000 0.290 168 E C -2.287 174.335 176.600 0.037 0.000 1.059 168 E CA 0.113 56.542 56.400 0.047 0.000 0.861 168 E CB 1.768 31.499 29.700 0.052 0.000 1.213 168 E HN -0.417 7.975 8.360 0.054 0.000 0.425 169 N N 1.416 120.136 118.700 0.033 0.000 2.555 169 N HA 0.140 4.895 4.740 0.025 0.000 0.265 169 N C -1.928 173.596 175.510 0.023 0.000 1.135 169 N CA 0.506 53.569 53.050 0.021 0.000 0.925 169 N CB 1.011 39.498 38.487 -0.001 0.000 1.662 169 N HN -0.297 8.105 8.380 0.038 0.000 0.489 170 K N 0.420 120.834 120.400 0.024 0.000 3.537 170 K HA 0.027 4.302 4.320 -0.074 0.000 0.147 170 K C -2.186 174.432 176.600 0.029 0.000 0.968 170 K CA -0.510 55.793 56.287 0.026 0.000 0.879 170 K CB 0.597 33.202 32.500 0.174 0.000 0.691 170 K HN 0.181 8.445 8.250 0.023 0.000 0.416 171 D N 0.772 121.153 120.400 -0.032 0.000 2.950 171 D HA -0.187 4.480 4.640 0.046 0.000 0.265 171 D C -1.040 175.242 176.300 -0.030 0.000 1.405 171 D CA 1.668 55.660 54.000 -0.015 0.000 0.998 171 D CB 0.189 40.958 40.800 -0.053 0.000 1.154 171 D HN 0.087 8.429 8.370 -0.046 0.000 0.586 172 W N 0.000 121.300 121.300 -0.000 0.000 2.388 172 W HA 0.000 4.660 4.660 -0.001 0.000 0.303 172 W CA 0.000 57.345 57.345 -0.001 0.000 1.226 172 W CB 0.000 29.460 29.460 -0.000 0.000 1.126 172 W HN 0.000 8.329 8.180 0.249 0.000 0.535