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 1msf_1_C DATA FIRST_RESID 89 DATA SEQUENCE MLIKGPWTKE EDQRVIKLVQ KYGPKRWSVI AKHLKGRIGK QCRERWHNHL DATA SEQUENCE NPEVKKTSWT EEEDRIIYQA HKRLGNRWAE IAKLLPGRTD NAIKNHWNST DATA SEQUENCE MRRKV 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 89 M HA 0.000 4.474 4.480 -0.010 0.000 0.227 89 M C 0.000 176.292 176.300 -0.013 0.000 1.140 89 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 89 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 90 L N 2.480 123.692 121.223 -0.018 0.000 2.462 90 L HA 0.298 4.628 4.340 -0.018 0.000 0.272 90 L C -1.354 175.499 176.870 -0.029 0.000 1.166 90 L CA 0.642 55.468 54.840 -0.023 0.000 0.880 90 L CB 0.081 42.122 42.059 -0.029 0.000 1.142 90 L HN -0.053 8.166 8.230 -0.018 0.000 0.473 91 I N 3.798 124.352 120.570 -0.026 0.000 2.785 91 I HA 0.001 4.145 4.170 -0.043 0.000 0.293 91 I C -1.706 174.401 176.117 -0.017 0.000 1.446 91 I CA 0.130 61.414 61.300 -0.027 0.000 1.028 91 I CB 1.081 39.072 38.000 -0.015 0.000 1.349 91 I HN -0.066 8.133 8.210 -0.020 0.000 0.438 92 K N 4.991 125.378 120.400 -0.021 0.000 1.941 92 K HA -0.288 4.048 4.320 0.025 0.000 0.187 92 K C -1.306 175.300 176.600 0.009 0.000 1.490 92 K CA 1.108 57.403 56.287 0.013 0.000 0.446 92 K CB -0.094 32.427 32.500 0.035 0.000 0.688 92 K HN 0.296 8.522 8.250 -0.039 0.000 0.803 93 G N -1.419 107.405 108.800 0.041 0.000 2.697 93 G HA2 -0.258 3.730 3.960 0.047 0.000 0.240 93 G HA3 -0.258 3.714 3.960 0.020 0.000 0.240 93 G C -2.240 172.710 174.900 0.084 0.000 1.346 93 G CA -0.491 44.635 45.100 0.044 0.000 0.887 93 G HN -0.028 8.291 8.290 0.049 0.000 0.569 94 P HA -0.041 4.479 4.420 0.166 0.000 0.269 94 P C -1.495 175.898 177.300 0.154 0.000 1.217 94 P CA -0.328 62.848 63.100 0.127 0.000 0.783 94 P CB 0.678 32.429 31.700 0.086 0.000 0.898 95 W N 2.202 123.515 121.300 0.021 0.000 2.298 95 W HA 0.015 4.899 4.660 0.028 -0.206 0.327 95 W C -1.319 175.223 176.519 0.038 0.000 0.988 95 W CA -0.494 56.870 57.345 0.031 0.000 1.448 95 W CB 1.160 30.641 29.460 0.035 0.000 1.243 95 W HN 0.365 8.756 8.180 0.352 0.000 0.388 96 T N 3.239 117.836 114.554 0.072 0.000 2.927 96 T HA -0.029 4.413 4.350 0.153 0.000 0.350 96 T C -1.941 172.748 174.700 -0.020 0.000 1.746 96 T CA -1.229 60.920 62.100 0.080 0.000 1.081 96 T CB 2.292 71.220 68.868 0.100 0.000 1.551 96 T HN -0.384 7.977 8.240 -0.101 -0.181 0.489 97 K N 0.985 121.386 120.400 0.003 0.000 6.826 97 K HA -0.338 3.984 4.320 0.003 0.000 0.788 97 K C -0.730 175.829 176.600 -0.069 0.000 2.287 97 K CA 0.744 57.019 56.287 -0.020 0.000 1.704 97 K CB -0.382 32.106 32.500 -0.020 0.000 2.053 97 K HN 0.279 8.558 8.250 0.049 0.000 0.296 98 E N 0.145 120.316 120.200 -0.049 0.000 2.971 98 E HA -0.380 3.948 4.350 -0.037 0.000 0.278 98 E C -1.581 174.931 176.600 -0.147 0.000 1.009 98 E CA 1.538 57.895 56.400 -0.072 0.000 0.862 98 E CB -0.435 29.220 29.700 -0.074 0.000 1.436 98 E HN 0.477 8.828 8.360 -0.016 0.000 0.434 99 E N -4.315 115.791 120.200 -0.157 0.000 3.100 99 E HA -0.006 4.045 4.350 -0.498 0.000 0.191 99 E C 0.719 177.395 176.600 0.126 0.000 1.097 99 E CA 0.887 57.076 56.400 -0.351 0.000 1.339 99 E CB 0.267 29.523 29.700 -0.741 0.000 1.330 99 E HN -0.074 8.194 8.360 -0.065 0.053 0.511 100 D N 0.593 121.151 120.400 0.262 0.000 2.123 100 D HA -0.113 4.863 4.640 0.560 0.000 0.200 100 D C 2.074 178.517 176.300 0.239 0.000 0.976 100 D CA 3.117 57.342 54.000 0.374 0.000 0.831 100 D CB -0.327 40.658 40.800 0.309 0.000 0.974 100 D HN -0.029 8.442 8.370 0.170 0.000 0.469 101 Q N -3.587 116.295 119.800 0.137 0.000 2.368 101 Q HA -0.187 4.207 4.340 0.091 0.000 0.210 101 Q C 1.631 177.668 176.000 0.062 0.000 0.982 101 Q CA 2.485 58.338 55.803 0.084 0.000 0.884 101 Q CB -0.691 28.073 28.738 0.044 0.000 0.933 101 Q HN 0.514 8.851 8.270 0.111 0.000 0.460 102 R N -2.401 118.146 120.500 0.078 0.000 2.056 102 R HA 0.051 4.403 4.340 0.020 0.000 0.215 102 R C 1.710 178.037 176.300 0.045 0.000 1.205 102 R CA 0.993 57.126 56.100 0.056 0.000 1.020 102 R CB -0.086 30.257 30.300 0.072 0.000 0.911 102 R HN -0.764 7.388 8.270 0.109 0.183 0.451 103 V N 1.547 121.521 119.914 0.099 0.000 2.392 103 V HA -0.419 3.657 4.120 -0.074 0.000 0.249 103 V C 2.207 178.135 176.094 -0.277 0.000 1.059 103 V CA 4.464 66.724 62.300 -0.067 0.000 1.051 103 V CB -0.398 31.448 31.823 0.038 0.000 0.658 103 V HN -0.581 7.732 8.190 0.204 0.000 0.455 104 I N -1.081 119.493 120.570 0.007 0.000 2.208 104 I HA -0.561 3.817 4.170 0.346 0.000 0.245 104 I C 1.215 177.351 176.117 0.033 0.000 1.097 104 I CA 4.268 65.663 61.300 0.158 0.000 1.363 104 I CB -0.147 38.009 38.000 0.259 0.000 1.051 104 I HN 0.574 8.740 8.210 0.142 0.129 0.413 105 K N -0.845 119.538 120.400 -0.029 0.000 2.166 105 K HA -0.158 4.132 4.320 -0.050 0.000 0.201 105 K C 2.414 178.907 176.600 -0.179 0.000 1.052 105 K CA 2.607 58.846 56.287 -0.079 0.000 0.969 105 K CB 0.180 32.636 32.500 -0.074 0.000 0.761 105 K HN -0.769 7.471 8.250 -0.015 0.000 0.459 106 L N -0.732 120.372 121.223 -0.198 0.000 2.141 106 L HA -0.328 3.745 4.340 -0.446 0.000 0.209 106 L C 2.133 178.840 176.870 -0.270 0.000 1.094 106 L CA 3.081 57.761 54.840 -0.267 0.000 0.763 106 L CB -0.066 41.942 42.059 -0.084 0.000 0.908 106 L HN 0.153 8.299 8.230 -0.140 0.000 0.437 107 V N -0.302 119.434 119.914 -0.296 0.000 2.323 107 V HA -0.451 3.491 4.120 -0.297 0.000 0.244 107 V C 1.749 177.762 176.094 -0.134 0.000 1.041 107 V CA 4.215 66.335 62.300 -0.301 0.000 1.025 107 V CB -0.175 31.312 31.823 -0.560 0.000 0.656 107 V HN 0.275 8.155 8.190 -0.328 0.112 0.451 108 Q N -2.521 117.229 119.800 -0.083 0.000 2.364 108 Q HA -0.295 4.204 4.340 0.018 -0.148 0.209 108 Q C 1.602 177.540 176.000 -0.103 0.000 0.977 108 Q CA 2.464 58.246 55.803 -0.035 0.000 0.885 108 Q CB -0.201 28.535 28.738 -0.004 0.000 0.941 108 Q HN -0.637 7.579 8.270 -0.090 0.000 0.464 109 K N -1.625 118.641 120.400 -0.223 0.000 2.141 109 K HA -0.084 4.108 4.320 -0.213 0.000 0.202 109 K C 1.681 178.126 176.600 -0.260 0.000 1.045 109 K CA 2.019 58.109 56.287 -0.328 0.000 0.971 109 K CB 0.892 33.032 32.500 -0.601 0.000 0.795 109 K HN -0.418 7.504 8.250 -0.267 0.167 0.459 110 Y N -3.768 116.469 120.300 -0.106 0.000 2.265 110 Y HA 0.013 4.509 4.550 -0.089 0.000 0.290 110 Y C 0.129 175.949 175.900 -0.132 0.000 1.137 110 Y CA 0.477 58.507 58.100 -0.117 0.000 1.147 110 Y CB 1.886 40.260 38.460 -0.143 0.000 1.104 110 Y HN -0.016 7.956 8.280 -0.330 0.110 0.514 111 G N -4.593 104.199 108.800 -0.013 0.000 2.375 111 G HA2 -0.112 3.905 3.960 -0.058 0.000 0.663 111 G HA3 -0.112 3.816 3.960 -0.053 0.000 0.663 111 G C -2.856 171.865 174.900 -0.297 0.000 1.391 111 G CA -0.851 44.194 45.100 -0.093 0.000 0.949 111 G HN -0.861 7.409 8.290 -0.034 0.000 0.646 112 P HA 0.103 3.672 4.420 -1.418 0.000 0.237 112 P C -1.912 175.016 177.300 -0.621 0.000 1.788 112 P CA -0.471 62.210 63.100 -0.698 0.000 1.061 112 P CB -0.957 30.685 31.700 -0.097 0.000 1.967 113 K N -0.293 119.672 120.400 -0.725 0.000 3.542 113 K HA 0.156 4.218 4.320 -0.430 0.000 0.161 113 K C -1.576 174.790 176.600 -0.389 0.000 1.001 113 K CA 0.053 56.078 56.287 -0.437 0.000 0.817 113 K CB 0.369 32.771 32.500 -0.162 0.000 0.742 113 K HN 0.238 7.978 8.250 -0.773 0.046 0.466 114 R N -1.850 118.317 120.500 -0.556 0.000 2.470 114 R HA 0.196 4.418 4.340 -0.197 0.000 0.312 114 R C -0.467 175.710 176.300 -0.204 0.000 0.760 114 R CA 0.194 56.109 56.100 -0.307 0.000 0.970 114 R CB 0.099 30.218 30.300 -0.302 0.000 1.480 114 R HN -0.175 7.481 8.270 -1.023 0.000 0.586 115 W N 0.429 121.701 121.300 -0.045 0.000 2.321 115 W HA -0.383 4.249 4.660 -0.046 0.000 0.285 115 W C 1.132 177.631 176.519 -0.033 0.000 1.213 115 W CA 2.517 59.837 57.345 -0.041 0.000 1.205 115 W CB -0.473 28.965 29.460 -0.037 0.000 1.134 115 W HN 0.274 8.160 8.180 -0.491 0.000 0.549 116 S N -1.534 114.252 115.700 0.144 0.000 2.383 116 S HA -0.254 4.264 4.470 0.081 0.000 0.227 116 S C 1.236 175.834 174.600 -0.004 0.000 1.026 116 S CA 3.314 61.551 58.200 0.061 0.000 0.981 116 S CB -1.176 62.038 63.200 0.024 0.000 0.818 116 S HN -0.046 8.284 8.310 0.102 0.041 0.472 117 V N 2.638 122.528 119.914 -0.041 0.000 2.379 117 V HA -0.259 3.785 4.120 -0.126 0.000 0.243 117 V C 2.116 178.187 176.094 -0.039 0.000 1.035 117 V CA 3.605 65.853 62.300 -0.087 0.000 1.035 117 V CB -0.013 31.721 31.823 -0.149 0.000 0.673 117 V HN -0.003 8.048 8.190 -0.050 0.109 0.457 118 I N 0.983 121.612 120.570 0.099 0.000 2.145 118 I HA -0.498 3.951 4.170 0.464 0.000 0.244 118 I C 2.243 178.475 176.117 0.191 0.000 1.075 118 I CA 3.133 64.591 61.300 0.264 0.000 1.332 118 I CB -1.722 36.430 38.000 0.255 0.000 1.033 118 I HN 0.261 8.494 8.210 0.039 0.000 0.410 119 A N -1.228 121.667 122.820 0.125 0.000 1.948 119 A HA -0.296 4.110 4.320 0.144 0.000 0.220 119 A C 2.542 180.093 177.584 -0.056 0.000 1.177 119 A CA 2.887 54.971 52.037 0.078 0.000 0.636 119 A CB -0.621 18.425 19.000 0.077 0.000 0.815 119 A HN 0.068 8.203 8.150 0.156 0.108 0.449 120 K N -4.301 115.955 120.400 -0.241 0.000 2.160 120 K HA -0.362 3.849 4.320 -0.183 0.000 0.206 120 K C 1.406 177.792 176.600 -0.357 0.000 1.047 120 K CA 2.698 58.774 56.287 -0.351 0.000 0.930 120 K CB -0.184 32.027 32.500 -0.480 0.000 0.720 120 K HN -0.408 7.567 8.250 -0.244 0.129 0.450 121 H N -4.806 114.293 119.070 0.049 0.000 2.553 121 H HA 0.099 4.671 4.556 0.027 0.000 0.265 121 H C 1.126 176.469 175.328 0.025 0.000 0.964 121 H CA 0.396 56.467 56.048 0.038 0.000 1.156 121 H CB 0.359 30.152 29.762 0.052 0.000 1.411 121 H HN -0.525 7.407 8.280 -0.539 0.025 0.558 122 L N -2.283 118.996 121.223 0.094 0.000 2.627 122 L HA 0.136 4.494 4.340 0.030 0.000 0.232 122 L C -0.578 176.287 176.870 -0.007 0.000 1.150 122 L CA -0.467 54.399 54.840 0.044 0.000 0.917 122 L CB -1.535 40.572 42.059 0.080 0.000 1.104 122 L HN -0.213 7.877 8.230 0.059 0.176 0.445 123 K N -2.121 118.278 120.400 -0.002 0.000 9.075 123 K HA -0.466 3.846 4.320 -0.012 0.000 0.427 123 K C 0.792 177.382 176.600 -0.016 0.000 0.528 123 K CA 2.659 58.937 56.287 -0.015 0.000 1.510 123 K CB -2.075 30.410 32.500 -0.026 0.000 0.798 123 K HN -0.539 7.610 8.250 0.010 0.106 1.089 124 G N -2.777 106.009 108.800 -0.024 0.000 2.762 124 G HA2 0.113 4.069 3.960 -0.005 0.000 0.209 124 G HA3 0.113 4.061 3.960 -0.020 0.000 0.209 124 G C 0.394 175.298 174.900 0.007 0.000 1.134 124 G CA -0.100 44.992 45.100 -0.013 0.000 0.781 124 G HN 0.022 8.286 8.290 -0.042 0.000 0.528 125 R N 3.161 123.661 120.500 -0.000 0.000 3.688 125 R HA -0.015 4.389 4.340 0.106 0.000 0.194 125 R C -1.006 175.377 176.300 0.138 0.000 1.677 125 R CA -1.156 54.991 56.100 0.077 0.000 1.351 125 R CB -2.739 27.551 30.300 -0.018 0.000 1.338 125 R HN -0.302 7.943 8.270 -0.042 0.000 0.731 126 I N -4.235 116.392 120.570 0.095 0.000 3.062 126 I HA 0.291 4.519 4.170 0.097 0.000 0.316 126 I C 0.586 176.747 176.117 0.073 0.000 1.041 126 I CA -1.586 59.762 61.300 0.080 0.000 1.069 126 I CB 2.058 40.082 38.000 0.039 0.000 1.300 126 I HN -0.344 7.873 8.210 0.073 0.037 0.518 127 G N 0.554 109.395 108.800 0.068 0.000 3.434 127 G HA2 -0.527 3.481 3.960 0.081 0.000 0.343 127 G HA3 -0.527 3.454 3.960 0.035 0.000 0.343 127 G C 0.698 175.587 174.900 -0.018 0.000 1.240 127 G CA 2.123 47.253 45.100 0.049 0.000 0.996 127 G HN 0.587 8.924 8.290 0.078 0.000 0.650 128 K N 3.700 124.072 120.400 -0.047 0.000 2.166 128 K HA -0.187 3.997 4.320 -0.226 0.000 0.201 128 K C 2.059 178.552 176.600 -0.178 0.000 1.052 128 K CA 1.758 57.962 56.287 -0.138 0.000 0.969 128 K CB 0.036 32.489 32.500 -0.079 0.000 0.761 128 K HN -0.298 7.948 8.250 -0.007 0.000 0.459 129 Q N -0.623 119.165 119.800 -0.020 0.000 2.096 129 Q HA -0.363 4.005 4.340 0.046 0.000 0.208 129 Q C 2.113 178.045 176.000 -0.113 0.000 0.993 129 Q CA 3.578 59.447 55.803 0.110 0.000 0.862 129 Q CB -0.633 28.350 28.738 0.408 0.000 0.915 129 Q HN -0.197 8.094 8.270 0.036 0.000 0.416 130 C N -4.378 114.908 119.300 -0.024 0.000 2.429 130 C HA -0.355 4.016 4.460 -0.147 0.000 0.277 130 C C 1.942 176.464 174.990 -0.781 0.000 1.262 130 C CA 3.032 61.929 59.018 -0.201 0.000 1.733 130 C CB -1.257 26.567 27.740 0.139 0.000 2.010 130 C HN 0.307 8.581 8.230 0.073 0.000 0.483 131 R N 1.262 121.093 120.500 -1.114 0.000 2.073 131 R HA -0.263 2.830 4.340 -2.079 0.000 0.234 131 R C 1.685 177.600 176.300 -0.641 0.000 1.134 131 R CA 2.551 57.845 56.100 -1.342 0.000 0.952 131 R CB -0.594 28.991 30.300 -1.192 0.000 0.850 131 R HN -0.684 6.993 8.270 -0.867 0.073 0.433 132 E N -1.978 117.900 120.200 -0.537 0.000 2.049 132 E HA -0.343 3.837 4.350 -0.283 0.000 0.198 132 E C 1.354 177.678 176.600 -0.460 0.000 1.007 132 E CA 3.030 59.180 56.400 -0.418 0.000 0.809 132 E CB -0.319 29.146 29.700 -0.391 0.000 0.749 132 E HN -0.073 7.970 8.360 -0.529 0.000 0.450 133 R N -2.828 117.195 120.500 -0.794 0.000 2.091 133 R HA -0.238 3.822 4.340 -0.467 0.000 0.238 133 R C 0.315 176.503 176.300 -0.187 0.000 1.136 133 R CA 2.339 58.069 56.100 -0.617 0.000 0.959 133 R CB 0.335 29.998 30.300 -1.062 0.000 0.856 133 R HN -0.762 6.798 8.270 -1.184 0.000 0.437 134 W N -3.083 117.993 121.300 -0.373 0.000 1.779 134 W HA -0.164 4.477 4.660 -0.031 0.000 0.531 134 W C -1.366 175.146 176.519 -0.013 0.000 2.111 134 W CA 0.057 57.327 57.345 -0.126 0.000 2.396 134 W CB 0.697 30.126 29.460 -0.052 0.000 1.997 134 W HN -0.611 7.465 8.180 -0.174 0.000 0.791 135 H N -2.471 116.680 119.070 0.136 0.000 2.252 135 H HA -0.348 4.266 4.556 0.095 0.000 0.309 135 H C -1.488 173.830 175.328 -0.016 0.000 0.889 135 H CA 1.490 57.597 56.048 0.098 0.000 1.021 135 H CB -2.062 27.817 29.762 0.195 0.000 1.597 135 H HN 0.046 8.580 8.280 0.424 0.000 0.317 136 N N -1.252 117.467 118.700 0.032 0.000 2.670 136 N HA -0.005 4.755 4.740 0.033 0.000 0.375 136 N C -2.422 173.110 175.510 0.035 0.000 0.688 136 N CA 1.281 54.341 53.050 0.017 0.000 1.787 136 N CB 1.467 39.952 38.487 -0.003 0.000 0.939 136 N HN -0.452 7.910 8.380 -0.031 0.000 1.817 137 H N -0.279 118.693 119.070 -0.163 0.000 3.346 137 H HA 0.273 4.707 4.556 -0.203 0.000 0.253 137 H C -1.062 174.116 175.328 -0.250 0.000 1.204 137 H CA -0.547 55.385 56.048 -0.194 0.000 0.996 137 H CB 1.022 30.691 29.762 -0.155 0.000 2.713 137 H HN 0.252 8.506 8.280 -0.043 0.000 0.690 138 L N 0.527 121.547 121.223 -0.338 0.000 2.221 138 L HA -0.128 4.006 4.340 -0.344 0.000 0.202 138 L C -0.787 175.675 176.870 -0.680 0.000 1.074 138 L CA 1.078 55.623 54.840 -0.490 0.000 0.795 138 L CB 0.835 42.570 42.059 -0.539 0.000 0.960 138 L HN 0.037 8.056 8.230 -0.352 0.000 0.458 139 N N -0.762 117.374 118.700 -0.941 0.000 2.068 139 N HA -0.164 4.010 4.740 -0.943 0.000 0.290 139 N C -0.697 174.659 175.510 -0.257 0.000 1.372 139 N CA 0.701 53.353 53.050 -0.664 0.000 0.863 139 N CB -0.087 38.226 38.487 -0.290 0.000 1.174 139 N HN -0.090 7.704 8.380 -0.978 0.000 0.494 140 P HA -0.107 4.261 4.420 -0.087 0.000 0.225 140 P C -0.310 176.991 177.300 0.003 0.000 1.148 140 P CA 1.766 64.848 63.100 -0.030 0.000 0.779 140 P CB 0.102 31.837 31.700 0.059 0.000 0.780 141 E N -3.995 116.235 120.200 0.050 0.000 2.331 141 E HA -0.266 4.117 4.350 0.056 0.000 0.199 141 E C -0.150 176.462 176.600 0.019 0.000 1.008 141 E CA 1.330 57.765 56.400 0.058 0.000 0.843 141 E CB -0.143 29.625 29.700 0.113 0.000 0.761 141 E HN 0.012 8.377 8.360 0.091 0.050 0.507 142 V N -0.385 119.519 119.914 -0.016 0.000 2.409 142 V HA 0.093 4.207 4.120 -0.010 0.000 0.290 142 V C -1.780 174.275 176.094 -0.066 0.000 1.017 142 V CA -1.597 60.690 62.300 -0.021 0.000 0.841 142 V CB 1.426 33.252 31.823 0.005 0.000 1.003 142 V HN -0.372 7.617 8.190 -0.044 0.174 0.426 143 K N 8.625 128.991 120.400 -0.056 0.000 2.485 143 K HA -0.157 4.099 4.320 -0.107 0.000 0.277 143 K C -0.005 176.522 176.600 -0.123 0.000 0.990 143 K CA 0.486 56.721 56.287 -0.086 0.000 0.994 143 K CB 0.532 33.001 32.500 -0.051 0.000 0.906 143 K HN 0.205 8.436 8.250 -0.033 0.000 0.488 144 K N 8.441 128.704 120.400 -0.229 0.000 2.054 144 K HA -0.179 3.731 4.320 -0.683 0.000 0.242 144 K C 0.171 176.717 176.600 -0.090 0.000 1.157 144 K CA 1.044 57.126 56.287 -0.342 0.000 1.079 144 K CB -1.019 31.256 32.500 -0.375 0.000 1.331 144 K HN 0.415 8.542 8.250 -0.204 0.000 0.317 145 T N -0.292 114.263 114.554 0.003 0.000 2.942 145 T HA -0.162 4.171 4.350 -0.028 0.000 0.265 145 T C 0.270 174.947 174.700 -0.039 0.000 1.062 145 T CA 0.444 62.529 62.100 -0.025 0.000 1.139 145 T CB 0.393 69.234 68.868 -0.046 0.000 0.883 145 T HN 0.043 8.303 8.240 0.079 0.028 0.468 146 S N -0.208 115.458 115.700 -0.056 0.000 3.849 146 S HA -0.256 3.950 4.470 -0.440 0.000 0.654 146 S C -0.081 174.316 174.600 -0.339 0.000 1.808 146 S CA 0.588 58.653 58.200 -0.226 0.000 1.951 146 S CB -0.127 63.068 63.200 -0.010 0.000 0.330 146 S HN -0.156 8.198 8.310 0.073 0.000 1.627 147 W N 1.437 122.692 121.300 -0.075 0.000 2.251 147 W HA 0.099 4.687 4.660 -0.119 0.000 0.329 147 W C -0.301 176.209 176.519 -0.015 0.000 1.234 147 W CA 0.670 57.953 57.345 -0.103 0.000 1.228 147 W CB 0.629 29.950 29.460 -0.231 0.000 1.135 147 W HN 0.298 8.409 8.180 -0.115 0.000 0.576 148 T N -0.394 114.299 114.554 0.231 0.000 3.714 148 T HA -0.133 4.304 4.350 0.144 0.000 0.244 148 T C -1.259 173.513 174.700 0.121 0.000 0.900 148 T CA 1.048 63.233 62.100 0.142 0.000 1.114 148 T CB 0.221 69.139 68.868 0.084 0.000 1.072 148 T HN -0.258 8.142 8.240 0.267 0.000 0.379 149 E N 1.245 121.511 120.200 0.110 0.000 3.383 149 E HA 0.062 4.465 4.350 0.088 0.000 0.256 149 E C -0.106 176.555 176.600 0.102 0.000 1.197 149 E CA 1.244 57.698 56.400 0.090 0.000 1.851 149 E CB 0.362 30.096 29.700 0.057 0.000 2.128 149 E HN 0.139 8.563 8.360 0.107 0.000 0.951 150 E N -0.108 120.143 120.200 0.085 0.000 2.333 150 E HA -0.275 4.122 4.350 0.079 0.000 0.198 150 E C 0.745 177.413 176.600 0.113 0.000 1.007 150 E CA 2.404 58.853 56.400 0.081 0.000 0.845 150 E CB 0.044 29.775 29.700 0.051 0.000 0.766 150 E HN 0.351 8.753 8.360 0.069 0.000 0.507 151 E N -2.990 117.305 120.200 0.158 0.000 2.364 151 E HA 0.024 4.510 4.350 0.226 0.000 0.203 151 E C 1.310 178.153 176.600 0.405 0.000 0.888 151 E CA 1.743 58.303 56.400 0.266 0.000 0.989 151 E CB 0.079 29.883 29.700 0.172 0.000 0.985 151 E HN -0.255 8.147 8.360 0.149 0.048 0.499 152 D N 0.019 120.608 120.400 0.315 0.000 2.263 152 D HA -0.267 4.500 4.640 0.211 0.000 0.208 152 D C 1.352 177.780 176.300 0.213 0.000 0.971 152 D CA 2.742 56.885 54.000 0.238 0.000 0.867 152 D CB -0.175 40.733 40.800 0.181 0.000 0.929 152 D HN 0.297 8.826 8.370 0.255 -0.006 0.492 153 R N -3.400 117.224 120.500 0.207 0.000 2.189 153 R HA -0.217 4.285 4.340 0.270 0.000 0.218 153 R C 1.716 178.168 176.300 0.253 0.000 1.074 153 R CA 2.463 58.703 56.100 0.234 0.000 0.991 153 R CB -0.512 29.895 30.300 0.177 0.000 0.883 153 R HN -0.347 8.003 8.270 0.191 0.035 0.457 154 I N 0.834 121.539 120.570 0.226 0.000 2.133 154 I HA -0.377 3.880 4.170 0.145 0.000 0.238 154 I C 1.814 178.034 176.117 0.171 0.000 1.074 154 I CA 1.963 63.377 61.300 0.189 0.000 1.342 154 I CB -0.837 37.304 38.000 0.235 0.000 1.053 154 I HN -0.196 7.984 8.210 0.246 0.177 0.404 155 I N -1.916 118.769 120.570 0.193 0.000 2.151 155 I HA -0.540 3.699 4.170 0.114 0.000 0.243 155 I C 2.214 178.515 176.117 0.306 0.000 1.080 155 I CA 3.321 64.756 61.300 0.224 0.000 1.339 155 I CB -1.981 36.238 38.000 0.364 0.000 1.039 155 I HN -0.779 7.537 8.210 0.177 0.000 0.409 156 Y N 0.141 120.592 120.300 0.252 0.000 2.241 156 Y HA -0.451 4.310 4.550 0.353 0.000 0.286 156 Y C 0.824 176.808 175.900 0.140 0.000 1.166 156 Y CA 3.530 61.768 58.100 0.231 0.000 1.203 156 Y CB -0.338 38.212 38.460 0.150 0.000 0.977 156 Y HN -0.646 7.903 8.280 0.447 0.000 0.529 157 Q N -2.409 117.353 119.800 -0.063 0.000 2.389 157 Q HA -0.155 3.968 4.340 -0.361 0.000 0.198 157 Q C 2.139 178.053 176.000 -0.143 0.000 0.967 157 Q CA 1.330 57.022 55.803 -0.186 0.000 0.863 157 Q CB 0.784 29.479 28.738 -0.073 0.000 0.987 157 Q HN -0.346 7.840 8.270 0.110 0.150 0.557 158 A N -0.208 122.563 122.820 -0.082 0.000 1.927 158 A HA -0.389 3.854 4.320 -0.129 0.000 0.220 158 A C 1.710 179.142 177.584 -0.254 0.000 1.185 158 A CA 3.234 55.195 52.037 -0.126 0.000 0.639 158 A CB -0.856 18.110 19.000 -0.057 0.000 0.820 158 A HN 0.449 8.505 8.150 -0.014 0.086 0.451 159 H N -1.586 117.237 119.070 -0.411 0.000 2.428 159 H HA -0.154 4.023 4.556 -0.787 -0.093 0.296 159 H C 2.641 177.667 175.328 -0.504 0.000 1.062 159 H CA 3.340 58.972 56.048 -0.693 0.000 1.350 159 H CB 0.183 29.186 29.762 -1.266 0.000 1.403 159 H HN -0.189 7.899 8.280 -0.137 0.110 0.533 160 K N -1.331 118.921 120.400 -0.246 0.000 2.281 160 K HA -0.226 4.042 4.320 -0.086 0.000 0.203 160 K C 1.110 177.561 176.600 -0.248 0.000 1.046 160 K CA 2.255 58.427 56.287 -0.191 0.000 0.938 160 K CB 0.093 32.466 32.500 -0.212 0.000 0.737 160 K HN -0.243 7.767 8.250 -0.193 0.124 0.458 161 R N -3.917 116.404 120.500 -0.299 0.000 2.573 161 R HA 0.064 4.266 4.340 -0.230 0.000 0.224 161 R C 0.362 176.469 176.300 -0.322 0.000 0.904 161 R CA 0.959 56.904 56.100 -0.260 0.000 0.995 161 R CB 2.248 32.436 30.300 -0.186 0.000 1.430 161 R HN -0.716 7.316 8.270 -0.325 0.043 0.631 162 L N -3.005 117.975 121.223 -0.406 0.000 3.358 162 L HA 0.443 4.550 4.340 -0.388 0.000 0.301 162 L C 0.273 176.724 176.870 -0.699 0.000 1.276 162 L CA -0.789 53.790 54.840 -0.436 0.000 1.028 162 L CB 0.483 42.364 42.059 -0.297 0.000 1.421 162 L HN 0.170 8.046 8.230 -0.416 0.104 0.604 163 G N 1.924 110.100 108.800 -1.040 0.000 2.446 163 G HA2 -0.392 2.667 3.960 -1.501 0.000 0.217 163 G HA3 -0.392 2.077 3.960 -2.592 -0.064 0.217 163 G C 0.063 173.846 174.900 -1.863 0.000 1.168 163 G CA 2.413 46.492 45.100 -1.702 0.000 0.771 163 G HN -0.281 7.367 8.290 -0.977 0.055 0.551 164 N N -2.555 115.471 118.700 -1.123 0.000 2.567 164 N HA -0.173 4.123 4.740 -0.740 0.000 0.195 164 N C -0.136 175.021 175.510 -0.588 0.000 1.242 164 N CA 0.687 53.299 53.050 -0.730 0.000 0.884 164 N CB -0.650 37.634 38.487 -0.339 0.000 1.007 164 N HN 0.178 8.008 8.380 -0.917 0.000 0.450 165 R N -1.823 118.252 120.500 -0.708 0.000 2.795 165 R HA 0.297 4.521 4.340 -0.193 0.000 0.320 165 R C -0.221 175.914 176.300 -0.275 0.000 1.223 165 R CA -1.381 54.509 56.100 -0.350 0.000 1.305 165 R CB -0.935 29.210 30.300 -0.257 0.000 1.318 165 R HN -0.107 7.354 8.270 -0.946 0.242 0.636 166 W N -0.089 121.169 121.300 -0.069 0.000 2.341 166 W HA -0.486 4.145 4.660 -0.050 0.000 0.283 166 W C 1.434 177.939 176.519 -0.023 0.000 1.215 166 W CA 3.695 61.016 57.345 -0.040 0.000 1.211 166 W CB -0.977 28.474 29.460 -0.014 0.000 1.131 166 W HN -0.118 7.707 8.180 -0.592 0.000 0.552 167 A N -2.295 120.630 122.820 0.175 0.000 1.902 167 A HA -0.331 4.057 4.320 0.114 0.000 0.217 167 A C 1.835 179.450 177.584 0.051 0.000 1.181 167 A CA 2.781 54.880 52.037 0.103 0.000 0.623 167 A CB -0.603 18.443 19.000 0.078 0.000 0.818 167 A HN 0.136 8.349 8.150 0.163 0.036 0.443 168 E N -1.365 118.842 120.200 0.011 0.000 2.122 168 E HA -0.203 4.149 4.350 0.002 0.000 0.190 168 E C 2.198 178.794 176.600 -0.006 0.000 0.977 168 E CA 2.153 58.547 56.400 -0.010 0.000 0.820 168 E CB -0.078 29.599 29.700 -0.039 0.000 0.770 168 E HN -0.474 7.880 8.360 -0.011 0.000 0.462 169 I N 1.292 121.853 120.570 -0.015 0.000 2.118 169 I HA -0.611 3.549 4.170 -0.016 0.000 0.241 169 I C 1.917 178.068 176.117 0.057 0.000 1.070 169 I CA 3.453 64.757 61.300 0.006 0.000 1.327 169 I CB -0.281 37.717 38.000 -0.002 0.000 1.034 169 I HN -0.462 7.722 8.210 -0.043 0.000 0.405 170 A N -2.414 120.461 122.820 0.092 0.000 1.892 170 A HA -0.278 4.207 4.320 0.101 -0.104 0.218 170 A C 2.775 180.380 177.584 0.036 0.000 1.188 170 A CA 2.800 54.885 52.037 0.081 0.000 0.631 170 A CB -0.544 18.505 19.000 0.081 0.000 0.822 170 A HN 0.227 8.336 8.150 0.117 0.111 0.447 171 K N -2.042 118.373 120.400 0.025 0.000 2.057 171 K HA -0.197 4.127 4.320 0.007 0.000 0.207 171 K C 1.685 178.292 176.600 0.013 0.000 1.049 171 K CA 2.124 58.418 56.287 0.013 0.000 0.931 171 K CB -0.189 32.318 32.500 0.011 0.000 0.714 171 K HN -0.669 7.521 8.250 0.030 0.078 0.440 172 L N -3.007 118.225 121.223 0.014 0.000 2.599 172 L HA -0.066 4.279 4.340 0.009 0.000 0.230 172 L C 0.184 177.067 176.870 0.022 0.000 1.141 172 L CA 0.441 55.288 54.840 0.012 0.000 0.877 172 L CB 0.218 42.280 42.059 0.004 0.000 1.009 172 L HN -0.276 7.877 8.230 0.015 0.086 0.447 173 L N -0.074 121.166 121.223 0.029 0.000 2.457 173 L HA 0.488 4.845 4.340 0.028 0.000 0.252 173 L C -2.652 174.221 176.870 0.005 0.000 1.132 173 L CA -3.829 51.030 54.840 0.032 0.000 0.938 173 L CB 1.616 43.721 42.059 0.077 0.000 1.246 173 L HN -0.535 7.480 8.230 0.029 0.232 0.476 174 P HA 0.071 4.489 4.420 -0.003 0.000 0.263 174 P C 0.288 177.566 177.300 -0.035 0.000 1.195 174 P CA 0.047 63.142 63.100 -0.009 0.000 0.762 174 P CB 0.410 32.110 31.700 -0.001 0.000 0.799 175 G N 4.883 113.662 108.800 -0.034 0.000 3.141 175 G HA2 -0.270 3.681 3.960 -0.014 0.000 0.205 175 G HA3 -0.270 3.635 3.960 -0.092 0.000 0.205 175 G C -0.998 173.845 174.900 -0.095 0.000 1.924 175 G CA -0.083 44.983 45.100 -0.056 0.000 1.573 175 G HN 0.203 8.484 8.290 -0.015 0.000 0.591 176 R N 5.568 125.953 120.500 -0.191 0.000 2.351 176 R HA 0.200 4.572 4.340 -0.242 -0.177 0.321 176 R C 0.022 176.304 176.300 -0.030 0.000 1.182 176 R CA -0.739 55.245 56.100 -0.192 0.000 1.011 176 R CB -1.165 28.971 30.300 -0.274 0.000 1.048 176 R HN -0.004 8.139 8.270 -0.212 0.000 0.490 177 T N 3.661 118.198 114.554 -0.027 0.000 2.681 177 T HA -0.099 4.221 4.350 -0.050 0.000 0.333 177 T C 0.654 175.366 174.700 0.020 0.000 1.049 177 T CA -0.435 61.643 62.100 -0.038 0.000 1.002 177 T CB 0.673 69.479 68.868 -0.103 0.000 1.161 177 T HN -0.533 7.686 8.240 -0.035 0.000 0.519 178 D N 0.461 120.864 120.400 0.004 0.000 2.662 178 D HA -0.114 4.601 4.640 0.125 0.000 0.228 178 D C -1.153 175.164 176.300 0.029 0.000 1.093 178 D CA 0.730 54.768 54.000 0.063 0.000 1.075 178 D CB -1.987 38.854 40.800 0.068 0.000 1.122 178 D HN 0.390 8.717 8.370 -0.072 0.000 0.475 179 N N 1.166 119.877 118.700 0.018 0.000 2.439 179 N HA -0.076 4.610 4.740 -0.090 0.000 0.318 179 N C 0.289 175.807 175.510 0.013 0.000 0.676 179 N CA 1.561 54.597 53.050 -0.023 0.000 0.624 179 N CB 0.963 39.450 38.487 0.001 0.000 2.376 179 N HN 0.234 8.594 8.380 0.058 0.055 1.245 180 A N 2.591 125.462 122.820 0.085 0.000 1.845 180 A HA -0.206 4.422 4.320 0.178 -0.201 0.215 180 A C 1.348 179.145 177.584 0.355 0.000 1.195 180 A CA 3.202 55.353 52.037 0.191 0.000 0.616 180 A CB -0.254 18.802 19.000 0.094 0.000 0.832 180 A HN -0.496 7.694 8.150 0.067 0.000 0.443 181 I N -2.000 118.805 120.570 0.393 0.000 2.614 181 I HA -0.472 3.915 4.170 0.362 0.000 0.258 181 I C 1.190 177.398 176.117 0.152 0.000 1.189 181 I CA 2.929 64.464 61.300 0.391 0.000 1.462 181 I CB -0.097 38.179 38.000 0.460 0.000 1.092 181 I HN -0.551 7.845 8.210 0.310 0.000 0.442 182 K N 0.059 120.372 120.400 -0.146 0.000 2.007 182 K HA -0.354 2.813 4.320 -1.921 0.000 0.206 182 K C 1.637 177.946 176.600 -0.485 0.000 1.047 182 K CA 4.101 59.882 56.287 -0.844 0.000 0.937 182 K CB -0.109 31.919 32.500 -0.787 0.000 0.718 182 K HN 0.229 8.320 8.250 -0.029 0.142 0.438 183 N N -2.124 116.464 118.700 -0.186 0.000 2.300 183 N HA -0.213 4.442 4.740 -0.143 0.000 0.179 183 N C 1.614 177.113 175.510 -0.019 0.000 1.016 183 N CA 2.282 55.276 53.050 -0.093 0.000 0.876 183 N CB -0.742 37.722 38.487 -0.039 0.000 0.979 183 N HN -0.034 8.279 8.380 -0.112 0.000 0.432 184 H N 2.084 121.137 119.070 -0.028 0.000 2.289 184 H HA -0.348 4.187 4.556 -0.036 0.000 0.296 184 H C 1.635 176.886 175.328 -0.129 0.000 1.091 184 H CA 4.195 60.193 56.048 -0.084 0.000 1.274 184 H CB 0.117 29.738 29.762 -0.236 0.000 1.364 184 H HN 0.043 8.338 8.280 0.197 0.104 0.490 185 W N -1.634 119.482 121.300 -0.307 0.000 2.311 185 W HA -0.367 4.045 4.660 -0.414 0.000 0.326 185 W C 1.667 178.019 176.519 -0.279 0.000 1.239 185 W CA 2.877 60.045 57.345 -0.294 0.000 1.258 185 W CB 0.250 29.703 29.460 -0.012 0.000 1.165 185 W HN -0.583 7.723 8.180 0.209 0.000 0.466 186 N N -0.962 117.732 118.700 -0.009 0.000 2.926 186 N HA -0.123 4.536 4.740 -0.134 0.000 0.284 186 N C -0.963 174.454 175.510 -0.154 0.000 1.303 186 N CA 1.586 54.590 53.050 -0.077 0.000 1.062 186 N CB -1.424 37.077 38.487 0.023 0.000 1.389 186 N HN -0.528 7.915 8.380 0.105 0.000 0.538 187 S N -1.777 113.770 115.700 -0.255 0.000 2.707 187 S HA 0.191 4.564 4.470 -0.161 0.000 0.224 187 S C -0.217 174.216 174.600 -0.278 0.000 0.931 187 S CA 1.702 59.777 58.200 -0.208 0.000 1.243 187 S CB 1.847 64.964 63.200 -0.138 0.000 0.949 187 S HN 0.130 8.108 8.310 -0.383 0.102 0.384 188 T N 2.369 116.657 114.554 -0.442 0.000 2.980 188 T HA 0.041 4.202 4.350 -0.314 0.000 0.239 188 T C 0.707 175.076 174.700 -0.551 0.000 1.011 188 T CA 2.491 64.297 62.100 -0.491 0.000 1.171 188 T CB 0.972 69.387 68.868 -0.754 0.000 0.873 188 T HN 0.309 8.124 8.240 -0.535 0.104 0.431 189 M N 0.671 119.796 119.600 -0.792 0.000 3.029 189 M HA 0.066 4.148 4.480 -0.664 0.000 0.267 189 M C -0.661 174.891 176.300 -1.247 0.000 1.270 189 M CA -0.781 53.957 55.300 -0.937 0.000 1.101 189 M CB -0.096 31.888 32.600 -1.027 0.000 1.266 189 M HN -0.812 6.921 8.290 -0.927 0.000 0.503 190 R N 1.079 121.119 120.500 -0.767 0.000 4.779 190 R HA -0.091 3.804 4.340 -0.740 0.000 0.217 190 R C -0.873 175.188 176.300 -0.398 0.000 1.934 190 R CA 0.984 56.736 56.100 -0.579 0.000 1.623 190 R CB -1.885 28.216 30.300 -0.332 0.000 1.364 190 R HN 0.225 8.061 8.270 -0.574 0.089 0.799 191 R N 0.153 120.373 120.500 -0.466 0.000 2.504 191 R HA 0.055 4.296 4.340 -0.164 0.000 0.341 191 R C -1.572 174.630 176.300 -0.164 0.000 0.905 191 R CA -0.271 55.680 56.100 -0.248 0.000 1.133 191 R CB 1.383 31.552 30.300 -0.219 0.000 1.704 191 R HN -0.158 7.561 8.270 -0.759 0.095 0.503 192 K N -0.297 119.960 120.400 -0.239 0.000 4.040 192 K HA -0.349 4.147 4.320 0.294 0.000 0.279 192 K C -0.744 175.942 176.600 0.142 0.000 0.890 192 K CA 0.604 56.970 56.287 0.132 0.000 0.782 192 K CB -2.767 29.927 32.500 0.323 0.000 1.613 192 K HN -0.631 7.248 8.250 -0.619 0.000 0.440 193 V N 0.000 119.982 119.914 0.114 0.000 2.409 193 V HA 0.000 4.180 4.120 0.099 0.000 0.244 193 V CA 0.000 62.408 62.300 0.181 0.000 1.235 193 V CB 0.000 31.891 31.823 0.113 0.000 1.184 193 V HN 0.000 8.179 8.190 -0.019 0.000 0.556