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 3bdo_1_A DATA FIRST_RESID 75 DATA SEQUENCE AAEISGHIVR SPMVGTFYRT PSPDAKAFIE VGQKVNVGDT LCIVEAMKMM DATA SEQUENCE NQIEADKSGT VKAILVESGQ PVEFDEPLVV IE 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 75 A HA 0.000 4.312 4.320 -0.014 0.000 0.244 75 A C 0.000 177.573 177.584 -0.019 0.000 1.274 75 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 75 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 76 A N 3.859 126.667 122.820 -0.020 0.000 3.056 76 A HA 0.388 4.691 4.320 -0.028 0.000 0.328 76 A C -1.094 176.475 177.584 -0.024 0.000 1.233 76 A CA -0.123 51.899 52.037 -0.026 0.000 0.965 76 A CB -0.641 18.341 19.000 -0.030 0.000 1.123 76 A HN 0.499 8.638 8.150 -0.018 0.000 0.502 77 E N 0.513 120.701 120.200 -0.021 0.000 2.357 77 E HA 0.014 4.352 4.350 -0.020 0.000 0.264 77 E C -0.728 175.864 176.600 -0.013 0.000 1.164 77 E CA 0.319 56.709 56.400 -0.017 0.000 0.893 77 E CB 2.035 31.728 29.700 -0.013 0.000 1.619 77 E HN -0.251 8.097 8.360 -0.020 0.000 0.464 78 I N -0.972 119.593 120.570 -0.008 0.000 5.582 78 I HA -0.311 3.860 4.170 0.001 0.000 0.139 78 I C -1.726 174.390 176.117 -0.001 0.000 1.814 78 I CA 0.395 61.694 61.300 -0.003 0.000 2.037 78 I CB -0.374 37.624 38.000 -0.004 0.000 3.362 78 I HN 0.188 8.394 8.210 -0.007 0.000 0.169 79 S N 0.124 115.820 115.700 -0.007 0.000 2.596 79 S HA -0.086 4.377 4.470 -0.012 0.000 0.298 79 S C 1.002 175.609 174.600 0.013 0.000 1.255 79 S CA 0.631 58.826 58.200 -0.009 0.000 1.083 79 S CB 0.552 63.736 63.200 -0.027 0.000 0.837 79 S HN -0.528 7.705 8.310 -0.012 0.070 0.499 80 G N 5.953 114.767 108.800 0.023 0.000 2.701 80 G HA2 -0.228 3.761 3.960 0.048 0.000 0.215 80 G HA3 -0.228 3.861 3.960 0.055 -0.097 0.215 80 G C -0.445 174.531 174.900 0.126 0.000 1.297 80 G CA 1.071 46.206 45.100 0.057 0.000 0.807 80 G HN 0.521 8.818 8.290 0.011 0.000 0.608 81 H N -1.009 118.055 119.070 -0.010 0.000 3.770 81 H HA 0.040 4.590 4.556 -0.009 0.000 0.497 81 H C -1.907 173.416 175.328 -0.007 0.000 1.702 81 H CA -1.248 54.796 56.048 -0.008 0.000 1.556 81 H CB 0.518 30.278 29.762 -0.003 0.000 2.677 81 H HN -0.578 7.759 8.280 0.095 0.000 0.710 82 I N 0.236 120.693 120.570 -0.187 0.000 3.276 82 I HA 0.406 4.788 4.170 -0.067 -0.251 0.306 82 I C -0.091 175.882 176.117 -0.239 0.000 1.060 82 I CA -2.501 58.707 61.300 -0.152 0.000 1.133 82 I CB 0.624 38.556 38.000 -0.113 0.000 1.473 82 I HN -0.243 7.871 8.210 -0.159 0.000 0.649 83 V N 0.315 120.160 119.914 -0.115 0.000 2.841 83 V HA 0.146 4.188 4.120 -0.129 0.000 0.363 83 V C -1.413 174.663 176.094 -0.030 0.000 1.330 83 V CA -2.349 59.907 62.300 -0.072 0.000 1.207 83 V CB 0.060 31.892 31.823 0.016 0.000 1.318 83 V HN -0.247 7.897 8.190 -0.078 0.000 0.603 84 R N -0.918 119.539 120.500 -0.072 0.000 2.695 84 R HA -0.367 4.076 4.340 -0.078 -0.150 0.304 84 R C -0.385 175.917 176.300 0.003 0.000 0.836 84 R CA 0.258 56.316 56.100 -0.070 0.000 1.135 84 R CB -1.297 28.921 30.300 -0.136 0.000 0.882 84 R HN -0.630 7.576 8.270 -0.106 0.000 0.413 85 S N 5.085 120.804 115.700 0.031 0.000 3.712 85 S HA -0.211 4.309 4.470 0.083 0.000 0.442 85 S C -0.031 174.681 174.600 0.186 0.000 1.086 85 S CA 0.541 58.793 58.200 0.087 0.000 1.356 85 S CB 0.520 63.763 63.200 0.071 0.000 0.876 85 S HN -0.277 8.035 8.310 0.004 0.000 0.547 86 P HA -0.139 4.534 4.420 0.421 0.000 0.219 86 P C -1.241 176.194 177.300 0.224 0.000 1.144 86 P CA 1.744 64.999 63.100 0.259 0.000 0.806 86 P CB 0.111 31.870 31.700 0.098 0.000 0.771 87 M N -8.826 110.867 119.600 0.156 0.000 3.557 87 M HA 0.173 4.670 4.480 0.028 0.000 0.301 87 M C -1.698 174.659 176.300 0.094 0.000 1.451 87 M CA -1.195 54.141 55.300 0.061 0.000 0.816 87 M CB 2.167 34.741 32.600 -0.042 0.000 1.848 87 M HN -0.879 7.434 8.290 0.139 0.061 0.456 88 V N 1.264 121.208 119.914 0.050 0.000 2.159 88 V HA 0.179 4.513 4.120 0.060 -0.177 0.296 88 V C -0.032 176.075 176.094 0.021 0.000 1.762 88 V CA -0.493 61.833 62.300 0.043 0.000 1.708 88 V CB -3.165 28.676 31.823 0.030 0.000 1.484 88 V HN 0.300 8.500 8.190 0.017 0.000 0.512 89 G N 2.284 111.096 108.800 0.019 0.000 2.782 89 G HA2 0.511 4.496 3.960 -0.006 0.000 0.201 89 G HA3 0.511 4.470 3.960 -0.007 -0.004 0.201 89 G C -2.420 172.456 174.900 -0.040 0.000 1.374 89 G CA -1.091 44.005 45.100 -0.007 0.000 1.039 89 G HN 0.044 8.270 8.290 0.038 0.087 0.576 90 T N 0.859 115.345 114.554 -0.114 0.000 2.900 90 T HA 0.592 4.981 4.350 -0.134 -0.120 0.295 90 T C -1.972 172.514 174.700 -0.358 0.000 1.044 90 T CA -0.684 61.267 62.100 -0.247 0.000 0.995 90 T CB 3.087 71.721 68.868 -0.390 0.000 1.072 90 T HN -0.219 7.835 8.240 -0.110 0.120 0.473 91 F N 6.200 125.895 119.950 -0.424 0.000 2.379 91 F HA 0.457 4.972 4.527 -0.218 -0.119 0.332 91 F C -2.696 172.878 175.800 -0.377 0.000 1.096 91 F CA -1.336 56.486 58.000 -0.295 0.000 1.105 91 F CB 3.048 41.977 39.000 -0.119 0.000 1.189 91 F HN 0.016 8.279 8.300 -0.063 0.000 0.515 92 Y N 2.485 122.222 120.300 -0.937 0.000 2.571 92 Y HA 0.553 5.111 4.550 -0.384 -0.238 0.341 92 Y C -0.546 174.910 175.900 -0.740 0.000 1.076 92 Y CA -1.831 55.907 58.100 -0.603 0.000 1.029 92 Y CB 4.800 43.143 38.460 -0.194 0.000 1.308 92 Y HN -0.344 7.217 8.280 -1.197 0.000 0.461 93 R N -1.726 118.712 120.500 -0.105 0.000 2.582 93 R HA 0.207 4.601 4.340 0.090 0.000 0.453 93 R C -1.549 174.794 176.300 0.070 0.000 0.969 93 R CA -0.381 55.731 56.100 0.021 0.000 1.113 93 R CB 1.081 31.430 30.300 0.081 0.000 1.507 93 R HN 0.412 8.704 8.270 0.037 0.000 0.587 94 T N -2.125 112.427 114.554 -0.003 0.000 3.348 94 T HA 0.349 4.630 4.350 -0.115 0.000 0.328 94 T C -1.471 173.098 174.700 -0.218 0.000 0.913 94 T CA -3.240 58.795 62.100 -0.108 0.000 1.043 94 T CB 1.722 70.540 68.868 -0.083 0.000 1.021 94 T HN -0.423 7.824 8.240 0.012 0.000 0.461 95 P HA -0.021 4.204 4.420 -0.323 0.000 0.219 95 P C -0.428 176.719 177.300 -0.255 0.000 1.150 95 P CA 0.778 63.641 63.100 -0.396 0.000 0.814 95 P CB 0.558 31.853 31.700 -0.675 0.000 0.787 96 S N -1.467 114.103 115.700 -0.216 0.000 2.513 96 S HA 0.376 4.760 4.470 -0.144 0.000 0.299 96 S C -2.595 171.931 174.600 -0.123 0.000 1.087 96 S CA -2.503 55.606 58.200 -0.151 0.000 1.012 96 S CB 1.189 64.311 63.200 -0.130 0.000 1.044 96 S HN -0.575 7.577 8.310 -0.229 0.020 0.485 97 P HA -0.087 4.281 4.420 -0.087 0.000 0.256 97 P C -1.062 176.201 177.300 -0.063 0.000 1.189 97 P CA 1.216 64.267 63.100 -0.081 0.000 0.808 97 P CB -0.275 31.385 31.700 -0.068 0.000 0.793 98 D N 2.340 122.707 120.400 -0.056 0.000 2.947 98 D HA -0.356 4.266 4.640 -0.031 0.000 0.224 98 D C -1.018 175.256 176.300 -0.043 0.000 1.132 98 D CA 0.812 54.789 54.000 -0.039 0.000 0.801 98 D CB -0.167 40.615 40.800 -0.030 0.000 1.097 98 D HN 0.082 8.415 8.370 -0.061 0.000 0.431 99 A N -1.519 121.265 122.820 -0.060 0.000 2.896 99 A HA 0.031 4.317 4.320 -0.057 0.000 0.232 99 A C -0.675 176.879 177.584 -0.049 0.000 1.809 99 A CA 0.073 52.071 52.037 -0.066 0.000 0.855 99 A CB 0.899 19.836 19.000 -0.104 0.000 1.773 99 A HN -0.127 7.980 8.150 -0.072 0.000 0.644 100 K N 0.195 120.564 120.400 -0.053 0.000 2.520 100 K HA 0.061 4.373 4.320 -0.014 0.000 0.205 100 K C -0.131 176.460 176.600 -0.015 0.000 1.035 100 K CA -1.401 54.871 56.287 -0.026 0.000 1.188 100 K CB -1.506 30.982 32.500 -0.021 0.000 0.894 100 K HN 0.114 8.320 8.250 -0.073 0.000 0.497 101 A N -3.032 119.769 122.820 -0.033 0.000 6.131 101 A HA -0.325 4.092 4.320 -0.026 -0.112 0.421 101 A C -0.365 177.236 177.584 0.028 0.000 1.585 101 A CA 0.893 52.930 52.037 0.000 0.000 0.641 101 A CB -0.522 18.510 19.000 0.055 0.000 2.282 101 A HN -0.532 7.479 8.150 -0.055 0.106 0.449 102 F N -0.212 119.730 119.950 -0.014 0.000 2.147 102 F HA -0.059 4.461 4.527 -0.012 0.000 0.291 102 F C -0.628 175.178 175.800 0.011 0.000 1.093 102 F CA 1.320 59.312 58.000 -0.012 0.000 1.263 102 F CB 1.138 40.117 39.000 -0.035 0.000 1.036 102 F HN 0.369 8.622 8.300 0.193 0.163 0.481 103 I N -5.446 115.277 120.570 0.256 0.000 2.841 103 I HA 0.269 4.525 4.170 0.144 0.000 0.298 103 I C -2.170 174.032 176.117 0.142 0.000 1.304 103 I CA -1.478 59.918 61.300 0.161 0.000 1.019 103 I CB 3.117 41.186 38.000 0.115 0.000 1.282 103 I HN -0.658 7.703 8.210 0.251 0.000 0.432 104 E N 1.873 122.138 120.200 0.108 0.000 2.356 104 E HA 0.230 4.649 4.350 0.116 0.000 0.275 104 E C -1.040 175.605 176.600 0.074 0.000 0.904 104 E CA -1.627 54.830 56.400 0.096 0.000 0.757 104 E CB 3.843 33.591 29.700 0.080 0.000 1.232 104 E HN 0.020 8.437 8.360 0.094 0.000 0.442 105 V N 1.754 121.708 119.914 0.067 0.000 2.644 105 V HA -0.511 3.673 4.120 0.050 -0.034 0.303 105 V C 0.982 177.100 176.094 0.040 0.000 1.058 105 V CA 2.323 64.653 62.300 0.049 0.000 1.228 105 V CB -1.347 30.500 31.823 0.040 0.000 0.861 105 V HN 0.515 8.749 8.190 0.073 0.000 0.484 106 G N 6.059 114.880 108.800 0.034 0.000 2.481 106 G HA2 -0.285 3.688 3.960 0.022 0.000 0.200 106 G HA3 -0.285 3.691 3.960 0.027 0.000 0.200 106 G C -0.967 173.949 174.900 0.026 0.000 1.012 106 G CA -0.110 45.007 45.100 0.027 0.000 0.676 106 G HN -0.040 8.271 8.290 0.035 0.000 0.488 107 Q N 2.264 122.084 119.800 0.033 0.000 2.352 107 Q HA -0.007 4.349 4.340 0.027 0.000 0.260 107 Q C -0.781 175.232 176.000 0.022 0.000 0.976 107 Q CA -0.482 55.340 55.803 0.031 0.000 0.881 107 Q CB 0.849 29.613 28.738 0.044 0.000 1.235 107 Q HN -0.349 7.885 8.270 0.041 0.061 0.419 108 K N 4.186 124.594 120.400 0.013 0.000 2.299 108 K HA 0.165 4.607 4.320 -0.003 -0.124 0.268 108 K C -1.068 175.528 176.600 -0.006 0.000 1.075 108 K CA -1.311 54.976 56.287 0.000 0.000 0.936 108 K CB 0.089 32.587 32.500 -0.003 0.000 1.228 108 K HN 0.142 8.401 8.250 0.015 0.000 0.454 109 V N 5.055 124.960 119.914 -0.016 0.000 3.237 109 V HA -0.131 3.985 4.120 -0.008 0.000 0.305 109 V C -1.940 174.129 176.094 -0.042 0.000 1.096 109 V CA -0.376 61.908 62.300 -0.025 0.000 1.130 109 V CB 1.865 33.666 31.823 -0.037 0.000 1.048 109 V HN 0.152 8.270 8.190 -0.016 0.062 0.484 110 N N 4.207 122.885 118.700 -0.036 0.000 2.452 110 N HA 0.066 4.775 4.740 -0.052 0.000 0.277 110 N C -1.999 173.494 175.510 -0.029 0.000 1.078 110 N CA -0.857 52.172 53.050 -0.036 0.000 0.947 110 N CB 2.736 41.211 38.487 -0.020 0.000 1.655 110 N HN -0.052 8.312 8.380 -0.027 0.000 0.490 111 V N -0.501 119.393 119.914 -0.034 0.000 2.886 111 V HA -0.575 3.597 4.120 -0.021 -0.065 0.294 111 V C 1.852 177.941 176.094 -0.009 0.000 1.219 111 V CA 1.544 63.832 62.300 -0.020 0.000 1.334 111 V CB -1.502 30.312 31.823 -0.015 0.000 0.828 111 V HN 0.292 8.510 8.190 -0.044 -0.054 0.480 112 G N 6.566 115.363 108.800 -0.005 0.000 2.132 112 G HA2 -0.439 3.524 3.960 0.004 0.000 0.228 112 G HA3 -0.439 3.524 3.960 0.004 0.000 0.228 112 G C -1.278 173.624 174.900 0.004 0.000 1.000 112 G CA 0.042 45.143 45.100 0.002 0.000 0.693 112 G HN 0.217 8.504 8.290 -0.005 0.000 0.515 113 D N 0.545 120.943 120.400 -0.004 0.000 2.461 113 D HA 0.155 4.805 4.640 0.017 0.000 0.240 113 D C -0.243 176.042 176.300 -0.025 0.000 1.094 113 D CA -1.910 52.090 54.000 0.001 0.000 0.868 113 D CB 0.728 41.529 40.800 0.001 0.000 1.062 113 D HN -0.707 7.626 8.370 -0.011 0.031 0.530 114 T N 5.554 120.094 114.554 -0.023 0.000 2.867 114 T HA -0.273 4.200 4.350 -0.142 -0.208 0.290 114 T C -0.148 174.377 174.700 -0.292 0.000 1.025 114 T CA 2.391 64.409 62.100 -0.135 0.000 1.146 114 T CB -0.156 68.692 68.868 -0.032 0.000 1.024 114 T HN 0.398 8.650 8.240 0.019 0.000 0.519 115 L N 4.676 125.656 121.223 -0.405 0.000 2.496 115 L HA 0.134 4.337 4.340 -0.228 0.000 0.189 115 L C -0.641 175.776 176.870 -0.754 0.000 1.308 115 L CA 1.798 56.416 54.840 -0.369 0.000 0.912 115 L CB 1.426 43.397 42.059 -0.147 0.000 1.148 115 L HN 1.029 8.923 8.230 -0.347 0.127 0.537 116 C N -7.078 111.853 119.300 -0.615 0.000 3.235 116 C HA 0.439 4.434 4.460 -0.775 0.000 0.351 116 C C -1.848 172.920 174.990 -0.370 0.000 1.520 116 C CA -4.400 54.281 59.018 -0.561 0.000 1.474 116 C CB 3.734 31.287 27.740 -0.311 0.000 2.019 116 C HN -0.619 7.380 8.230 -0.384 0.000 0.446 117 I N -0.154 120.373 120.570 -0.072 0.000 2.336 117 I HA 0.170 4.379 4.170 0.065 0.000 0.292 117 I C -0.969 175.141 176.117 -0.011 0.000 0.991 117 I CA -0.731 60.624 61.300 0.091 0.000 1.227 117 I CB 0.572 38.786 38.000 0.356 0.000 1.366 117 I HN -0.398 7.774 8.210 -0.063 0.000 0.466 118 V N 5.220 125.135 119.914 0.001 0.000 2.370 118 V HA 0.205 4.485 4.120 -0.067 -0.200 0.279 118 V C -0.127 175.959 176.094 -0.013 0.000 1.280 118 V CA -2.658 59.628 62.300 -0.024 0.000 1.392 118 V CB -0.941 30.885 31.823 0.005 0.000 1.464 118 V HN 0.392 8.516 8.190 0.024 0.080 0.525 119 E N 3.225 123.412 120.200 -0.023 0.000 2.637 119 E HA -0.390 4.168 4.350 0.091 -0.153 0.231 119 E C -0.671 175.931 176.600 0.003 0.000 1.226 119 E CA 1.052 57.475 56.400 0.039 0.000 0.950 119 E CB -0.848 28.920 29.700 0.113 0.000 1.049 119 E HN -0.360 7.898 8.360 -0.075 0.057 0.494 120 A N 6.845 129.675 122.820 0.017 0.000 2.316 120 A HA 0.215 4.537 4.320 0.003 0.000 0.311 120 A C -0.523 177.070 177.584 0.016 0.000 1.339 120 A CA -0.236 51.807 52.037 0.010 0.000 0.960 120 A CB 0.248 19.252 19.000 0.007 0.000 1.152 120 A HN -0.016 8.151 8.150 0.029 0.000 0.547 121 M N 0.381 119.990 119.600 0.015 0.000 2.986 121 M HA -0.367 4.121 4.480 0.014 0.000 0.204 121 M C -1.649 174.669 176.300 0.029 0.000 0.599 121 M CA 2.572 57.882 55.300 0.017 0.000 0.781 121 M CB -1.622 30.985 32.600 0.013 0.000 2.794 121 M HN 0.573 8.870 8.290 0.011 0.000 0.290 122 K N -9.785 110.640 120.400 0.042 0.000 1.058 122 K HA -0.077 4.457 4.320 0.077 -0.168 0.068 122 K C -1.476 175.168 176.600 0.074 0.000 2.366 122 K CA -0.124 56.200 56.287 0.061 0.000 0.947 122 K CB -0.328 32.200 32.500 0.046 0.000 2.645 122 K HN -0.120 8.034 8.250 0.040 0.120 0.327 123 M N 1.935 121.571 119.600 0.061 0.000 2.238 123 M HA 0.160 4.680 4.480 0.067 0.000 0.350 123 M C -1.024 175.325 176.300 0.081 0.000 1.138 123 M CA -0.657 54.680 55.300 0.063 0.000 1.040 123 M CB 1.917 34.541 32.600 0.042 0.000 1.639 123 M HN -0.771 7.547 8.290 0.047 0.000 0.451 124 M N 0.949 120.611 119.600 0.103 0.000 2.252 124 M HA -0.056 4.526 4.480 0.171 0.000 0.329 124 M C -1.195 175.157 176.300 0.087 0.000 1.101 124 M CA 1.370 56.747 55.300 0.129 0.000 1.117 124 M CB 0.305 32.987 32.600 0.138 0.000 1.563 124 M HN 0.219 8.564 8.290 0.092 0.000 0.445 125 N N 1.943 120.690 118.700 0.078 0.000 2.765 125 N HA 0.119 4.885 4.740 0.043 0.000 0.277 125 N C -1.382 174.144 175.510 0.027 0.000 1.750 125 N CA -1.167 51.909 53.050 0.044 0.000 0.827 125 N CB 0.497 39.000 38.487 0.027 0.000 1.200 125 N HN -0.012 8.504 8.380 0.094 -0.079 0.494 126 Q N -1.305 118.520 119.800 0.042 0.000 2.375 126 Q HA -0.213 4.311 4.340 -0.066 -0.223 0.344 126 Q C -0.547 175.418 176.000 -0.059 0.000 1.169 126 Q CA 0.333 56.127 55.803 -0.016 0.000 1.035 126 Q CB 0.249 29.015 28.738 0.047 0.000 1.222 126 Q HN -0.265 8.050 8.270 0.075 0.000 0.412 127 I N 3.510 123.998 120.570 -0.138 0.000 2.433 127 I HA 0.186 4.331 4.170 -0.042 0.000 0.292 127 I C -1.478 174.584 176.117 -0.091 0.000 1.001 127 I CA -2.381 58.867 61.300 -0.087 0.000 1.119 127 I CB 1.428 39.387 38.000 -0.068 0.000 1.289 127 I HN -0.000 8.054 8.210 -0.260 0.000 0.438 128 E N 7.416 127.595 120.200 -0.035 0.000 2.151 128 E HA 0.063 4.387 4.350 -0.043 0.000 0.275 128 E C -0.626 175.977 176.600 0.006 0.000 0.936 128 E CA -1.656 54.730 56.400 -0.022 0.000 0.777 128 E CB 1.550 31.246 29.700 -0.007 0.000 1.108 128 E HN 0.355 8.704 8.360 -0.017 0.000 0.401 129 A N 6.256 129.077 122.820 0.001 0.000 2.613 129 A HA -0.204 4.150 4.320 0.056 0.000 0.230 129 A C -0.337 177.258 177.584 0.018 0.000 1.051 129 A CA 1.024 53.067 52.037 0.010 0.000 0.754 129 A CB 0.814 19.791 19.000 -0.038 0.000 0.979 129 A HN -0.250 7.890 8.150 -0.017 0.000 0.510 130 D N 0.384 120.807 120.400 0.040 0.000 2.454 130 D HA -0.025 4.632 4.640 0.029 0.000 0.214 130 D C -0.339 175.966 176.300 0.008 0.000 1.088 130 D CA 0.732 54.758 54.000 0.044 0.000 0.855 130 D CB 0.770 41.628 40.800 0.096 0.000 1.025 130 D HN 0.405 8.807 8.370 0.054 0.000 0.502 131 K N -1.697 118.672 120.400 -0.051 0.000 3.253 131 K HA 0.026 4.321 4.320 -0.042 0.000 0.171 131 K C -1.623 174.896 176.600 -0.135 0.000 1.035 131 K CA -0.337 55.908 56.287 -0.071 0.000 1.013 131 K CB -0.265 32.212 32.500 -0.038 0.000 0.674 131 K HN -0.435 7.756 8.250 -0.099 0.000 0.407 132 S N -0.502 115.113 115.700 -0.142 0.000 3.460 132 S HA -0.385 4.084 4.470 -0.117 -0.069 0.637 132 S C -1.069 173.391 174.600 -0.235 0.000 2.505 132 S CA 1.314 59.429 58.200 -0.142 0.000 2.686 132 S CB -0.025 63.125 63.200 -0.083 0.000 0.330 132 S HN -0.430 7.858 8.310 -0.110 -0.044 1.795 133 G N -2.727 105.980 108.800 -0.156 0.000 2.369 133 G HA2 -0.091 3.801 3.960 -0.113 0.000 0.293 133 G HA3 -0.091 3.725 3.960 -0.239 0.000 0.293 133 G C -3.163 171.697 174.900 -0.067 0.000 1.301 133 G CA -0.214 44.798 45.100 -0.146 0.000 0.913 133 G HN -0.283 7.945 8.290 -0.102 0.000 0.540 134 T N 0.723 115.258 114.554 -0.031 0.000 2.949 134 T HA 0.424 4.953 4.350 0.000 -0.179 0.300 134 T C -0.256 174.458 174.700 0.024 0.000 0.988 134 T CA -0.867 61.233 62.100 -0.000 0.000 0.993 134 T CB 2.017 70.886 68.868 0.001 0.000 0.984 134 T HN -0.127 8.162 8.240 -0.029 -0.066 0.442 135 V N 8.864 128.801 119.914 0.038 0.000 2.843 135 V HA -0.285 4.077 4.120 0.070 -0.200 0.305 135 V C 0.563 176.682 176.094 0.043 0.000 1.120 135 V CA 1.704 64.037 62.300 0.055 0.000 1.254 135 V CB -0.529 31.335 31.823 0.068 0.000 0.901 135 V HN 0.274 8.485 8.190 0.034 0.000 0.503 136 K N 5.976 126.401 120.400 0.040 0.000 2.502 136 K HA 0.177 4.512 4.320 0.025 0.000 0.211 136 K C -1.289 175.323 176.600 0.020 0.000 1.259 136 K CA -0.400 55.903 56.287 0.026 0.000 0.983 136 K CB 2.418 34.931 32.500 0.021 0.000 1.054 136 K HN 1.125 9.282 8.250 0.046 0.121 0.572 137 A N -0.946 121.886 122.820 0.021 0.000 2.555 137 A HA 0.055 4.386 4.320 0.019 0.000 0.299 137 A C -2.654 174.921 177.584 -0.014 0.000 0.962 137 A CA 0.236 52.277 52.037 0.007 0.000 0.646 137 A CB 1.235 20.229 19.000 -0.009 0.000 1.327 137 A HN -0.624 7.545 8.150 0.031 0.000 0.428 138 I N -0.163 120.385 120.570 -0.036 0.000 2.479 138 I HA 0.552 4.810 4.170 -0.167 -0.188 0.279 138 I C 0.015 176.014 176.117 -0.197 0.000 1.102 138 I CA -1.755 59.465 61.300 -0.134 0.000 1.196 138 I CB -1.399 36.555 38.000 -0.076 0.000 1.427 138 I HN 0.282 8.482 8.210 -0.017 0.000 0.503 139 L N 2.289 123.397 121.223 -0.192 0.000 2.151 139 L HA -0.294 3.977 4.340 -0.116 0.000 0.215 139 L C 0.663 177.407 176.870 -0.209 0.000 1.084 139 L CA 2.355 57.095 54.840 -0.167 0.000 0.764 139 L CB -0.289 41.680 42.059 -0.150 0.000 0.891 139 L HN -0.214 7.914 8.230 -0.170 0.000 0.435 140 V N -3.277 116.418 119.914 -0.364 0.000 2.973 140 V HA -0.048 3.938 4.120 -0.222 0.000 0.314 140 V C -0.418 175.483 176.094 -0.322 0.000 1.066 140 V CA -1.533 60.542 62.300 -0.375 0.000 1.021 140 V CB 1.518 33.019 31.823 -0.537 0.000 1.076 140 V HN -0.709 7.061 8.190 -0.488 0.127 0.462 141 E N 2.787 122.915 120.200 -0.121 0.000 4.471 141 E HA -0.241 4.121 4.350 0.020 0.000 0.553 141 E C -0.604 176.130 176.600 0.223 0.000 1.497 141 E CA 1.385 57.805 56.400 0.034 0.000 3.644 141 E CB 0.354 30.099 29.700 0.076 0.000 1.401 141 E HN 0.207 8.510 8.360 -0.095 0.000 0.458 142 S N -1.323 114.578 115.700 0.336 0.000 2.541 142 S HA 0.056 5.006 4.470 0.800 0.000 0.219 142 S C -0.740 174.161 174.600 0.501 0.000 1.025 142 S CA 2.010 60.506 58.200 0.493 0.000 0.917 142 S CB 1.081 64.450 63.200 0.282 0.000 0.859 142 S HN -0.197 8.376 8.310 0.230 -0.126 0.584 143 G N -0.468 108.570 108.800 0.398 0.000 2.866 143 G HA2 0.249 4.836 3.960 0.536 0.000 0.318 143 G HA3 0.249 4.611 3.960 0.670 0.000 0.318 143 G C -1.915 173.170 174.900 0.308 0.000 1.336 143 G CA -0.599 44.827 45.100 0.543 0.000 1.067 143 G HN -0.393 8.075 8.290 0.298 0.000 0.515 144 Q N 1.558 121.423 119.800 0.110 0.000 2.647 144 Q HA 0.403 4.799 4.340 0.093 0.000 0.283 144 Q C -3.353 172.637 176.000 -0.017 0.000 0.943 144 Q CA -3.007 52.835 55.803 0.065 0.000 0.813 144 Q CB 0.828 29.613 28.738 0.080 0.000 1.477 144 Q HN -0.342 7.923 8.270 -0.008 0.000 0.393 145 P HA 0.442 4.967 4.420 -0.039 -0.129 0.270 145 P C -0.606 176.690 177.300 -0.006 0.000 1.227 145 P CA 0.138 63.230 63.100 -0.014 0.000 0.788 145 P CB 0.577 32.282 31.700 0.007 0.000 0.926 146 V N -5.353 114.559 119.914 -0.003 0.000 3.203 146 V HA 0.336 4.454 4.120 -0.003 0.000 0.305 146 V C -2.145 173.961 176.094 0.021 0.000 1.361 146 V CA -2.575 59.727 62.300 0.003 0.000 1.066 146 V CB 2.785 34.609 31.823 0.002 0.000 1.085 146 V HN 0.628 8.742 8.190 -0.004 0.074 0.456 147 E N -0.577 119.638 120.200 0.025 0.000 2.288 147 E HA 0.249 4.645 4.350 0.075 0.000 0.268 147 E C -1.890 174.769 176.600 0.099 0.000 0.885 147 E CA -2.539 53.897 56.400 0.061 0.000 0.767 147 E CB 3.695 33.419 29.700 0.041 0.000 1.220 147 E HN -0.048 8.315 8.360 0.005 0.000 0.427 148 F N 3.129 123.067 119.950 -0.020 0.000 2.547 148 F HA -0.341 4.475 4.527 -0.022 -0.303 0.386 148 F C 0.760 176.545 175.800 -0.026 0.000 1.031 148 F CA 1.161 59.148 58.000 -0.021 0.000 1.255 148 F CB 0.228 39.217 39.000 -0.018 0.000 0.947 148 F HN 0.277 8.731 8.300 0.257 0.000 0.574 149 D N -1.975 118.042 120.400 -0.638 0.000 2.981 149 D HA -0.438 3.854 4.640 -0.580 0.000 0.223 149 D C -1.337 174.803 176.300 -0.267 0.000 1.151 149 D CA 1.532 55.170 54.000 -0.602 0.000 0.827 149 D CB -0.848 39.518 40.800 -0.723 0.000 1.101 149 D HN 0.230 8.342 8.370 -0.430 0.000 0.426 150 E N -0.948 119.160 120.200 -0.154 0.000 2.490 150 E HA 0.369 4.647 4.350 -0.119 0.000 0.232 150 E C -2.157 174.375 176.600 -0.113 0.000 1.091 150 E CA -3.538 52.797 56.400 -0.109 0.000 1.050 150 E CB 0.143 29.806 29.700 -0.062 0.000 1.342 150 E HN -0.643 7.621 8.360 -0.113 0.028 0.454 151 P HA -0.202 4.241 4.420 -0.121 -0.097 0.261 151 P C -1.217 175.973 177.300 -0.184 0.000 1.158 151 P CA 1.392 64.411 63.100 -0.136 0.000 0.758 151 P CB 0.014 31.637 31.700 -0.127 0.000 0.763 152 L N 1.327 122.420 121.223 -0.218 0.000 2.666 152 L HA 0.193 4.282 4.340 -0.555 -0.082 0.184 152 L C -1.016 175.563 176.870 -0.486 0.000 1.092 152 L CA 0.964 55.503 54.840 -0.502 0.000 0.857 152 L CB 1.007 42.734 42.059 -0.552 0.000 1.281 152 L HN -0.094 8.053 8.230 -0.139 0.000 0.489 153 V N -0.382 119.449 119.914 -0.139 0.000 2.328 153 V HA 0.247 4.356 4.120 -0.018 0.000 0.278 153 V C -1.554 174.551 176.094 0.019 0.000 1.021 153 V CA -2.011 60.311 62.300 0.035 0.000 0.838 153 V CB 1.013 33.004 31.823 0.281 0.000 0.999 153 V HN -0.730 7.440 8.190 -0.034 0.000 0.447 154 V N 10.900 130.815 119.914 0.002 0.000 2.546 154 V HA 0.229 4.351 4.120 0.003 0.000 0.284 154 V C -1.318 174.815 176.094 0.066 0.000 1.050 154 V CA -0.950 61.359 62.300 0.015 0.000 0.981 154 V CB 0.614 32.431 31.823 -0.009 0.000 0.990 154 V HN 1.235 9.309 8.190 -0.015 0.107 0.474 155 I N 5.554 126.189 120.570 0.108 0.000 2.582 155 I HA 0.267 4.571 4.170 0.082 -0.085 0.292 155 I C -1.070 175.108 176.117 0.102 0.000 1.066 155 I CA -2.188 59.187 61.300 0.125 0.000 1.053 155 I CB 4.413 42.540 38.000 0.211 0.000 1.241 155 I HN 0.136 8.305 8.210 0.105 0.103 0.421 156 E N 0.000 120.230 120.200 0.049 0.000 2.725 156 E HA 0.000 4.373 4.350 0.038 0.000 0.291 156 E CA 0.000 56.419 56.400 0.032 0.000 0.976 156 E CB 0.000 29.709 29.700 0.015 0.000 0.812 156 E HN 0.000 8.241 8.360 0.037 0.141 0.440