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 1tnp_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASMTDQQAEA RAFLSEEMIA EFKAAFDMFD ADGGGDISTK ELGTVMRMLG DATA SEQUENCE QNPTKEELDA IIEEVDEDGS GTIDFEEFLV MMVRQMKEDA 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 1 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 1 A C 0.000 177.583 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 S N 1.314 117.014 115.700 -0.001 0.000 3.551 2 S HA -0.198 4.272 4.470 -0.000 0.000 0.547 2 S C -0.783 173.817 174.600 -0.001 0.000 0.699 2 S CA 0.313 58.513 58.200 -0.000 0.000 1.399 2 S CB 0.506 63.706 63.200 0.001 0.000 0.922 2 S HN 0.127 8.436 8.310 -0.001 0.000 0.818 3 M N -0.109 119.490 119.600 -0.002 0.000 2.963 3 M HA 0.308 4.786 4.480 -0.003 0.000 0.350 3 M C 0.167 176.466 176.300 -0.001 0.000 1.253 3 M CA -0.099 55.199 55.300 -0.003 0.000 0.856 3 M CB -0.355 32.241 32.600 -0.007 0.000 1.356 3 M HN -0.103 8.186 8.290 -0.001 0.000 0.510 4 T N 2.607 117.162 114.554 0.001 0.000 3.219 4 T HA 0.005 4.357 4.350 0.003 0.000 0.249 4 T C -0.700 174.002 174.700 0.004 0.000 1.099 4 T CA 1.937 64.039 62.100 0.003 0.000 0.988 4 T CB -0.102 68.767 68.868 0.003 0.000 0.999 4 T HN 0.140 8.304 8.240 0.001 0.076 0.550 5 D N -0.585 119.816 120.400 0.003 0.000 2.969 5 D HA 0.208 4.851 4.640 0.006 0.000 0.317 5 D C -0.451 175.851 176.300 0.003 0.000 1.650 5 D CA 0.022 54.025 54.000 0.004 0.000 0.789 5 D CB -0.123 40.679 40.800 0.004 0.000 1.277 5 D HN -0.223 8.025 8.370 0.002 0.122 0.463 6 Q N -0.123 119.678 119.800 0.001 0.000 2.197 6 Q HA -0.602 3.733 4.340 -0.008 0.000 0.211 6 Q C 1.478 177.478 176.000 0.000 0.000 0.993 6 Q CA 3.844 59.645 55.803 -0.004 0.000 0.883 6 Q CB -0.177 28.557 28.738 -0.007 0.000 0.916 6 Q HN -0.322 7.949 8.270 0.001 0.000 0.418 7 Q N -0.840 118.964 119.800 0.007 0.000 2.014 7 Q HA -0.377 3.974 4.340 0.018 0.000 0.207 7 Q C 2.366 178.371 176.000 0.008 0.000 0.993 7 Q CA 2.921 58.732 55.803 0.013 0.000 0.850 7 Q CB -0.764 27.984 28.738 0.017 0.000 0.916 7 Q HN 0.097 8.345 8.270 0.008 0.027 0.417 8 A N -0.659 122.164 122.820 0.006 0.000 1.972 8 A HA -0.302 4.016 4.320 -0.003 0.000 0.219 8 A C 1.531 179.123 177.584 0.014 0.000 1.169 8 A CA 2.673 54.713 52.037 0.004 0.000 0.635 8 A CB -0.750 18.251 19.000 0.003 0.000 0.810 8 A HN -0.369 7.784 8.150 0.006 0.000 0.446 9 E N -1.809 118.400 120.200 0.015 0.000 2.118 9 E HA -0.405 3.967 4.350 0.035 0.000 0.195 9 E C 1.867 178.498 176.600 0.050 0.000 0.992 9 E CA 2.934 59.350 56.400 0.026 0.000 0.804 9 E CB -0.145 29.559 29.700 0.006 0.000 0.741 9 E HN -0.495 7.753 8.360 0.009 0.117 0.458 10 A N -2.022 120.818 122.820 0.032 0.000 1.858 10 A HA -0.290 4.054 4.320 0.041 0.000 0.216 10 A C 1.738 179.385 177.584 0.105 0.000 1.190 10 A CA 3.307 55.375 52.037 0.052 0.000 0.617 10 A CB -0.512 18.497 19.000 0.015 0.000 0.827 10 A HN -0.611 7.520 8.150 0.015 0.028 0.443 11 R N -0.632 119.899 120.500 0.051 0.000 2.092 11 R HA -0.271 4.085 4.340 0.027 0.000 0.231 11 R C 1.902 178.229 176.300 0.045 0.000 1.119 11 R CA 2.154 58.270 56.100 0.027 0.000 0.970 11 R CB -0.875 29.411 30.300 -0.024 0.000 0.864 11 R HN -0.625 7.661 8.270 0.027 0.000 0.440 12 A N -1.829 121.028 122.820 0.061 0.000 2.019 12 A HA -0.254 4.080 4.320 0.023 0.000 0.219 12 A C 0.453 178.091 177.584 0.091 0.000 1.164 12 A CA 1.838 53.909 52.037 0.057 0.000 0.644 12 A CB -0.552 18.481 19.000 0.056 0.000 0.805 12 A HN -0.488 7.672 8.150 0.058 0.025 0.449 13 F N -1.479 118.468 119.950 -0.005 0.000 2.187 13 F HA -0.140 4.386 4.527 -0.000 0.000 0.295 13 F C -0.395 175.409 175.800 0.006 0.000 1.091 13 F CA 1.652 59.653 58.000 0.002 0.000 1.308 13 F CB 1.084 40.089 39.000 0.008 0.000 1.030 13 F HN -0.896 7.410 8.300 0.245 0.141 0.487 14 L N -3.583 117.666 121.223 0.043 0.000 2.454 14 L HA 0.144 4.375 4.340 -0.182 0.000 0.256 14 L C -0.622 176.198 176.870 -0.084 0.000 1.136 14 L CA -0.813 53.999 54.840 -0.047 0.000 0.804 14 L CB 1.568 43.692 42.059 0.109 0.000 1.181 14 L HN -0.757 7.592 8.230 0.199 0.000 0.469 15 S N -0.650 114.985 115.700 -0.109 0.000 2.607 15 S HA 0.027 4.442 4.470 -0.092 0.000 0.272 15 S C 0.515 175.063 174.600 -0.086 0.000 1.166 15 S CA -0.622 57.517 58.200 -0.100 0.000 1.021 15 S CB 0.906 64.041 63.200 -0.109 0.000 1.113 15 S HN -0.084 8.151 8.310 -0.125 0.000 0.531 16 E N 0.275 120.428 120.200 -0.079 0.000 2.042 16 E HA -0.176 4.132 4.350 -0.070 0.000 0.189 16 E C 2.025 178.578 176.600 -0.079 0.000 0.974 16 E CA 2.732 59.089 56.400 -0.071 0.000 0.806 16 E CB -0.438 29.228 29.700 -0.057 0.000 0.769 16 E HN 0.334 8.648 8.360 -0.076 0.000 0.451 17 E N 0.169 120.321 120.200 -0.081 0.000 2.152 17 E HA -0.181 4.131 4.350 -0.063 0.000 0.192 17 E C 2.279 178.804 176.600 -0.126 0.000 0.983 17 E CA 2.070 58.421 56.400 -0.081 0.000 0.818 17 E CB -0.553 29.106 29.700 -0.068 0.000 0.758 17 E HN 0.176 8.490 8.360 -0.077 0.000 0.467 18 M N -1.776 117.722 119.600 -0.170 0.000 2.149 18 M HA -0.299 3.992 4.480 -0.315 0.000 0.261 18 M C 1.289 177.329 176.300 -0.433 0.000 1.064 18 M CA 3.345 58.462 55.300 -0.305 0.000 1.102 18 M CB -0.184 32.255 32.600 -0.268 0.000 1.369 18 M HN -0.152 8.035 8.290 -0.137 0.021 0.408 19 I N -2.249 118.191 120.570 -0.217 0.000 2.202 19 I HA -0.481 3.685 4.170 -0.008 0.000 0.242 19 I C 1.334 177.488 176.117 0.062 0.000 1.091 19 I CA 2.994 64.251 61.300 -0.072 0.000 1.368 19 I CB -0.267 37.683 38.000 -0.083 0.000 1.058 19 I HN -0.826 7.265 8.210 -0.159 0.023 0.410 20 A N -1.457 121.366 122.820 0.005 0.000 1.986 20 A HA -0.403 3.996 4.320 0.131 0.000 0.220 20 A C 2.177 179.813 177.584 0.087 0.000 1.171 20 A CA 3.074 55.151 52.037 0.068 0.000 0.640 20 A CB -1.087 17.919 19.000 0.011 0.000 0.811 20 A HN -0.554 7.493 8.150 -0.055 0.070 0.451 21 E N -2.004 118.180 120.200 -0.026 0.000 2.072 21 E HA -0.288 4.072 4.350 0.016 0.000 0.191 21 E C 2.453 179.132 176.600 0.131 0.000 0.985 21 E CA 2.483 58.867 56.400 -0.028 0.000 0.801 21 E CB -0.105 29.497 29.700 -0.163 0.000 0.750 21 E HN -0.612 7.544 8.360 -0.120 0.132 0.452 22 F N -1.625 118.442 119.950 0.196 0.000 2.216 22 F HA -0.217 4.408 4.527 0.164 0.000 0.300 22 F C 2.091 177.971 175.800 0.134 0.000 1.085 22 F CA 0.495 58.630 58.000 0.224 0.000 1.326 22 F CB -0.630 38.569 39.000 0.332 0.000 1.027 22 F HN -0.652 7.533 8.300 -0.034 0.095 0.497 23 K N -0.506 120.117 120.400 0.371 0.000 2.103 23 K HA -0.422 3.769 4.320 -0.214 0.000 0.207 23 K C 1.590 178.248 176.600 0.097 0.000 1.048 23 K CA 3.016 59.403 56.287 0.167 0.000 0.930 23 K CB -0.405 32.310 32.500 0.357 0.000 0.716 23 K HN -0.448 7.998 8.250 0.509 0.110 0.444 24 A N -2.224 120.669 122.820 0.121 0.000 1.873 24 A HA -0.255 4.107 4.320 0.069 0.000 0.218 24 A C 1.985 179.597 177.584 0.047 0.000 1.193 24 A CA 2.987 55.072 52.037 0.079 0.000 0.629 24 A CB -1.077 17.970 19.000 0.078 0.000 0.826 24 A HN -0.579 7.541 8.150 0.160 0.126 0.447 25 A N -2.394 120.448 122.820 0.037 0.000 1.968 25 A HA -0.228 4.055 4.320 -0.060 0.000 0.217 25 A C 1.607 179.051 177.584 -0.233 0.000 1.169 25 A CA 2.048 54.041 52.037 -0.073 0.000 0.638 25 A CB -0.609 18.361 19.000 -0.049 0.000 0.812 25 A HN -0.516 7.696 8.150 0.102 0.000 0.446 26 F N -1.012 118.721 119.950 -0.362 0.000 2.216 26 F HA -0.370 3.726 4.527 -0.718 0.000 0.300 26 F C 0.984 176.593 175.800 -0.318 0.000 1.085 26 F CA 2.194 59.886 58.000 -0.512 0.000 1.326 26 F CB 0.424 39.052 39.000 -0.620 0.000 1.027 26 F HN -0.660 7.527 8.300 0.001 0.114 0.497 27 D N -0.639 119.820 120.400 0.099 0.000 2.224 27 D HA -0.300 4.612 4.640 0.172 -0.169 0.205 27 D C 1.530 177.880 176.300 0.084 0.000 0.965 27 D CA 2.536 56.601 54.000 0.109 0.000 0.852 27 D CB 0.003 40.851 40.800 0.080 0.000 0.947 27 D HN -0.403 7.985 8.370 0.070 0.024 0.494 28 M N -1.366 118.255 119.600 0.034 0.000 2.143 28 M HA -0.352 4.204 4.480 0.126 0.000 0.258 28 M C 0.739 177.262 176.300 0.371 0.000 1.071 28 M CA 2.682 58.072 55.300 0.150 0.000 1.088 28 M CB -0.022 32.648 32.600 0.118 0.000 1.360 28 M HN -0.736 7.392 8.290 -0.038 0.139 0.404 29 F N -6.561 113.341 119.950 -0.080 0.000 2.559 29 F HA 0.102 4.581 4.527 -0.079 0.000 0.286 29 F C 0.487 176.254 175.800 -0.054 0.000 1.108 29 F CA -1.755 56.184 58.000 -0.101 0.000 1.436 29 F CB 0.658 39.541 39.000 -0.196 0.000 1.130 29 F HN -0.911 7.396 8.300 0.062 0.029 0.584 30 D N 0.168 120.671 120.400 0.172 0.000 2.485 30 D HA 0.171 4.884 4.640 0.122 0.000 0.229 30 D C -0.421 175.953 176.300 0.123 0.000 1.101 30 D CA -1.757 52.335 54.000 0.153 0.000 0.906 30 D CB -0.179 40.764 40.800 0.239 0.000 1.019 30 D HN -0.729 7.662 8.370 0.142 0.065 0.516 31 A N 4.758 127.632 122.820 0.091 0.000 1.844 31 A HA -0.264 4.098 4.320 0.069 0.000 0.214 31 A C 0.088 177.709 177.584 0.062 0.000 1.217 31 A CA 2.419 54.497 52.037 0.068 0.000 0.644 31 A CB 0.198 19.228 19.000 0.050 0.000 0.850 31 A HN -0.266 7.935 8.150 0.085 0.000 0.456 32 D N -1.505 118.927 120.400 0.052 0.000 2.456 32 D HA 0.077 4.742 4.640 0.042 0.000 0.219 32 D C -0.599 175.731 176.300 0.050 0.000 1.126 32 D CA 0.389 54.415 54.000 0.044 0.000 0.890 32 D CB -1.433 39.387 40.800 0.033 0.000 1.025 32 D HN -0.020 8.379 8.370 0.049 0.000 0.511 33 G N 2.613 111.445 108.800 0.053 0.000 4.314 33 G HA2 -0.027 3.958 3.960 0.041 0.000 0.131 33 G HA3 -0.027 4.089 3.960 0.072 -0.113 0.131 33 G C -0.825 174.098 174.900 0.038 0.000 1.870 33 G CA 0.254 45.386 45.100 0.054 0.000 0.933 33 G HN -0.321 7.999 8.290 0.050 0.000 0.294 34 G N 3.266 112.100 108.800 0.056 0.000 2.370 34 G HA2 -0.382 3.556 3.960 -0.036 0.000 0.293 34 G HA3 -0.382 3.548 3.960 -0.050 0.000 0.293 34 G C -0.663 174.120 174.900 -0.195 0.000 0.992 34 G CA 0.536 45.599 45.100 -0.062 0.000 1.247 34 G HN 0.010 8.488 8.290 0.115 -0.119 0.505 35 G N -1.809 106.898 108.800 -0.155 0.000 2.445 35 G HA2 0.038 3.905 3.960 -0.155 0.000 0.204 35 G HA3 0.038 3.995 3.960 -0.006 0.000 0.204 35 G C -2.670 172.280 174.900 0.084 0.000 1.542 35 G CA 0.788 45.834 45.100 -0.090 0.000 0.584 35 G HN -0.531 7.970 8.290 0.053 -0.179 1.127 36 D N 0.353 120.923 120.400 0.283 0.000 2.837 36 D HA 0.722 5.818 4.640 0.451 -0.185 0.220 36 D C -1.628 174.836 176.300 0.274 0.000 1.236 36 D CA -0.752 53.446 54.000 0.330 0.000 0.838 36 D CB 2.786 43.687 40.800 0.168 0.000 1.647 36 D HN -0.894 7.776 8.370 0.247 -0.152 0.486 37 I N -3.782 116.856 120.570 0.113 0.000 3.466 37 I HA 0.486 4.674 4.170 0.030 0.000 0.311 37 I C -1.580 174.519 176.117 -0.030 0.000 1.155 37 I CA -1.918 59.363 61.300 -0.031 0.000 0.959 37 I CB 3.199 41.034 38.000 -0.276 0.000 1.332 37 I HN -0.237 8.046 8.210 0.122 0.000 0.483 38 S N -0.388 115.291 115.700 -0.035 0.000 2.592 38 S HA 0.171 4.633 4.470 -0.013 0.000 0.271 38 S C 1.546 176.122 174.600 -0.039 0.000 1.326 38 S CA -0.064 58.120 58.200 -0.027 0.000 1.024 38 S CB 1.000 64.181 63.200 -0.031 0.000 0.921 38 S HN 0.071 8.363 8.310 -0.031 0.000 0.527 39 T N 1.955 116.495 114.554 -0.023 0.000 3.014 39 T HA -0.088 4.246 4.350 -0.028 0.000 0.263 39 T C 1.771 176.459 174.700 -0.020 0.000 1.078 39 T CA 2.472 64.561 62.100 -0.019 0.000 1.135 39 T CB 0.238 69.104 68.868 -0.003 0.000 0.895 39 T HN 0.676 8.908 8.240 -0.014 0.000 0.480 40 K N 0.508 120.894 120.400 -0.022 0.000 2.148 40 K HA -0.250 4.059 4.320 -0.018 0.000 0.204 40 K C 2.026 178.611 176.600 -0.025 0.000 1.050 40 K CA 2.832 59.105 56.287 -0.024 0.000 0.942 40 K CB -0.158 32.324 32.500 -0.030 0.000 0.724 40 K HN 0.131 8.367 8.250 -0.022 0.000 0.446 41 E N -2.541 117.644 120.200 -0.025 0.000 2.276 41 E HA -0.067 4.270 4.350 -0.021 0.000 0.193 41 E C 1.584 178.216 176.600 0.054 0.000 0.983 41 E CA 1.158 57.560 56.400 0.003 0.000 0.861 41 E CB -0.300 29.380 29.700 -0.034 0.000 0.817 41 E HN -0.228 8.089 8.360 -0.030 0.025 0.485 42 L N 0.118 121.328 121.223 -0.022 0.000 2.011 42 L HA -0.385 3.825 4.340 -0.217 0.000 0.225 42 L C 1.729 178.571 176.870 -0.046 0.000 1.084 42 L CA 3.495 58.278 54.840 -0.096 0.000 0.791 42 L CB -1.009 41.002 42.059 -0.081 0.000 0.898 42 L HN -0.667 7.459 8.230 -0.033 0.084 0.440 43 G N -4.314 104.480 108.800 -0.010 0.000 2.476 43 G HA2 -0.464 3.500 3.960 0.007 0.000 0.218 43 G HA3 -0.464 3.498 3.960 0.004 0.000 0.218 43 G C 0.818 175.727 174.900 0.015 0.000 1.164 43 G CA 2.203 47.305 45.100 0.004 0.000 0.768 43 G HN -0.149 8.134 8.290 -0.012 0.000 0.560 44 T N 3.168 117.743 114.554 0.034 0.000 2.685 44 T HA -0.506 3.867 4.350 0.038 0.000 0.268 44 T C 2.039 176.784 174.700 0.075 0.000 1.034 44 T CA 4.373 66.511 62.100 0.063 0.000 1.149 44 T CB -0.168 68.749 68.868 0.081 0.000 0.860 44 T HN -0.118 8.139 8.240 0.028 0.000 0.449 45 V N 0.605 120.544 119.914 0.042 0.000 2.287 45 V HA -0.561 3.498 4.120 -0.102 0.000 0.248 45 V C 1.296 177.371 176.094 -0.031 0.000 1.053 45 V CA 3.324 65.567 62.300 -0.096 0.000 1.027 45 V CB -0.274 31.331 31.823 -0.363 0.000 0.646 45 V HN -0.750 7.380 8.190 0.061 0.097 0.447 46 M N -2.132 117.467 119.600 -0.001 0.000 2.106 46 M HA -0.445 4.053 4.480 0.029 0.000 0.259 46 M C 1.788 178.093 176.300 0.009 0.000 1.068 46 M CA 3.222 58.532 55.300 0.016 0.000 1.100 46 M CB -0.138 32.472 32.600 0.018 0.000 1.351 46 M HN -0.729 7.470 8.290 -0.010 0.085 0.404 47 R N -1.857 118.651 120.500 0.013 0.000 2.119 47 R HA -0.163 4.184 4.340 0.013 0.000 0.222 47 R C 2.502 178.814 176.300 0.021 0.000 1.088 47 R CA 2.525 58.635 56.100 0.016 0.000 0.984 47 R CB 0.145 30.456 30.300 0.018 0.000 0.884 47 R HN -0.582 7.586 8.270 0.016 0.112 0.447 48 M N -1.961 117.654 119.600 0.025 0.000 2.628 48 M HA -0.041 4.459 4.480 0.034 0.000 0.232 48 M C 0.286 176.601 176.300 0.025 0.000 1.128 48 M CA 1.646 56.964 55.300 0.031 0.000 1.040 48 M CB -0.493 32.136 32.600 0.049 0.000 1.608 48 M HN -0.402 7.809 8.290 0.024 0.094 0.507 49 L N -1.853 119.383 121.223 0.021 0.000 2.357 49 L HA 0.129 4.499 4.340 0.051 0.000 0.211 49 L C 0.390 177.284 176.870 0.040 0.000 1.075 49 L CA 0.374 55.233 54.840 0.033 0.000 0.830 49 L CB 1.129 43.191 42.059 0.006 0.000 0.996 49 L HN -0.693 7.442 8.230 0.015 0.104 0.467 50 G N -2.459 106.359 108.800 0.029 0.000 2.465 50 G HA2 -0.159 3.817 3.960 0.028 0.000 0.230 50 G HA3 -0.159 3.823 3.960 0.037 0.000 0.230 50 G C -1.550 173.363 174.900 0.022 0.000 1.324 50 G CA -0.652 44.466 45.100 0.029 0.000 0.878 50 G HN -0.668 7.634 8.290 0.021 0.000 0.497 51 Q N 0.607 120.417 119.800 0.016 0.000 2.823 51 Q HA 0.295 4.642 4.340 0.010 0.000 0.230 51 Q C -1.722 174.285 176.000 0.010 0.000 1.026 51 Q CA -1.162 54.648 55.803 0.010 0.000 0.940 51 Q CB 2.720 31.460 28.738 0.005 0.000 1.382 51 Q HN -0.742 7.538 8.270 0.017 0.000 0.502 52 N N -2.361 116.343 118.700 0.007 0.000 2.605 52 N HA 0.244 4.988 4.740 0.008 0.000 0.265 52 N C -2.229 173.284 175.510 0.004 0.000 1.625 52 N CA -0.312 52.742 53.050 0.007 0.000 0.862 52 N CB -0.107 38.384 38.487 0.007 0.000 1.415 52 N HN 0.093 8.476 8.380 0.005 0.000 0.513 53 P HA 0.150 4.570 4.420 0.001 0.000 0.289 53 P C -0.803 176.498 177.300 0.001 0.000 1.300 53 P CA -0.566 62.535 63.100 0.001 0.000 0.828 53 P CB 1.524 33.224 31.700 0.001 0.000 1.235 54 T N 0.714 115.268 114.554 0.000 0.000 2.907 54 T HA 0.203 4.553 4.350 -0.000 0.000 0.284 54 T C 0.825 175.524 174.700 -0.001 0.000 1.004 54 T CA -1.137 60.962 62.100 -0.000 0.000 1.063 54 T CB 1.595 70.462 68.868 -0.001 0.000 0.992 54 T HN 0.175 8.415 8.240 -0.000 0.000 0.483 55 K N 4.185 124.584 120.400 -0.002 0.000 2.103 55 K HA -0.235 4.084 4.320 -0.002 0.000 0.204 55 K C 2.105 178.703 176.600 -0.003 0.000 1.052 55 K CA 2.999 59.284 56.287 -0.003 0.000 0.945 55 K CB 0.172 32.670 32.500 -0.004 0.000 0.722 55 K HN 0.528 8.777 8.250 -0.002 0.000 0.443 56 E N -1.611 118.587 120.200 -0.003 0.000 2.106 56 E HA -0.280 4.239 4.350 -0.004 -0.172 0.192 56 E C 1.886 178.485 176.600 -0.002 0.000 0.984 56 E CA 3.143 59.541 56.400 -0.003 0.000 0.806 56 E CB -0.350 29.349 29.700 -0.003 0.000 0.750 56 E HN 0.263 8.621 8.360 -0.003 0.000 0.458 57 E N -1.431 118.768 120.200 -0.002 0.000 2.150 57 E HA -0.244 4.105 4.350 -0.002 0.000 0.193 57 E C 2.217 178.816 176.600 -0.001 0.000 0.985 57 E CA 2.304 58.703 56.400 -0.002 0.000 0.814 57 E CB -0.696 29.003 29.700 -0.002 0.000 0.752 57 E HN 0.215 8.458 8.360 -0.002 0.116 0.466 58 L N -0.562 120.661 121.223 -0.001 0.000 2.131 58 L HA -0.288 4.053 4.340 0.001 0.000 0.210 58 L C 0.744 177.614 176.870 -0.000 0.000 1.092 58 L CA 3.081 57.921 54.840 0.000 0.000 0.759 58 L CB -0.772 41.287 42.059 -0.000 0.000 0.903 58 L HN -0.708 7.404 8.230 -0.001 0.118 0.435 59 D N -1.943 118.456 120.400 -0.001 0.000 2.116 59 D HA -0.325 4.314 4.640 -0.002 0.000 0.193 59 D C 2.076 178.376 176.300 0.000 0.000 0.998 59 D CA 3.507 57.506 54.000 -0.001 0.000 0.836 59 D CB -0.998 39.800 40.800 -0.002 0.000 0.951 59 D HN -0.580 7.671 8.370 -0.002 0.118 0.449 60 A N -0.915 121.905 122.820 -0.000 0.000 1.873 60 A HA -0.270 4.050 4.320 0.000 0.000 0.215 60 A C 1.860 179.445 177.584 0.002 0.000 1.186 60 A CA 2.833 54.870 52.037 0.000 0.000 0.616 60 A CB -0.422 18.577 19.000 -0.001 0.000 0.823 60 A HN -0.870 7.179 8.150 -0.001 0.100 0.442 61 I N -1.106 119.465 120.570 0.003 0.000 2.236 61 I HA -0.562 3.611 4.170 0.004 0.000 0.249 61 I C 1.877 177.999 176.117 0.009 0.000 1.102 61 I CA 3.797 65.100 61.300 0.005 0.000 1.365 61 I CB -0.300 37.704 38.000 0.007 0.000 1.051 61 I HN -0.637 7.574 8.210 0.002 0.000 0.420 62 I N -1.143 119.432 120.570 0.007 0.000 2.127 62 I HA -0.495 3.682 4.170 0.012 0.000 0.241 62 I C 2.128 178.251 176.117 0.009 0.000 1.075 62 I CA 2.696 64.001 61.300 0.009 0.000 1.334 62 I CB -1.495 36.508 38.000 0.005 0.000 1.040 62 I HN -0.619 7.562 8.210 0.005 0.031 0.405 63 E N -0.908 119.296 120.200 0.006 0.000 2.160 63 E HA -0.370 3.984 4.350 0.006 0.000 0.195 63 E C 2.702 179.306 176.600 0.007 0.000 0.991 63 E CA 2.810 59.214 56.400 0.006 0.000 0.810 63 E CB -0.544 29.158 29.700 0.004 0.000 0.742 63 E HN -0.512 7.775 8.360 0.005 0.077 0.466 64 E N -2.239 117.965 120.200 0.007 0.000 2.072 64 E HA -0.218 4.136 4.350 0.005 0.000 0.191 64 E C 2.361 178.968 176.600 0.011 0.000 0.985 64 E CA 2.104 58.508 56.400 0.007 0.000 0.801 64 E CB -0.049 29.654 29.700 0.005 0.000 0.750 64 E HN -0.646 7.595 8.360 0.007 0.123 0.452 65 V N -2.419 117.505 119.914 0.016 0.000 2.267 65 V HA -0.197 3.938 4.120 0.025 0.000 0.228 65 V C 1.514 177.622 176.094 0.022 0.000 1.040 65 V CA 2.538 64.852 62.300 0.024 0.000 1.010 65 V CB -0.111 31.731 31.823 0.032 0.000 0.649 65 V HN -0.669 7.435 8.190 0.015 0.094 0.464 66 D N 0.148 120.561 120.400 0.022 0.000 2.767 66 D HA 0.167 4.819 4.640 0.020 0.000 0.241 66 D C 0.151 176.460 176.300 0.014 0.000 1.187 66 D CA -1.218 52.794 54.000 0.020 0.000 0.999 66 D CB -1.217 39.596 40.800 0.022 0.000 1.042 66 D HN -0.450 7.933 8.370 0.022 0.000 0.510 67 E N 1.124 121.332 120.200 0.012 0.000 2.147 67 E HA -0.343 4.113 4.350 0.008 -0.101 0.199 67 E C 0.251 176.856 176.600 0.008 0.000 1.005 67 E CA 2.373 58.779 56.400 0.009 0.000 0.810 67 E CB 0.248 29.952 29.700 0.008 0.000 0.736 67 E HN -0.535 7.768 8.360 0.013 0.066 0.460 68 D N 0.153 120.559 120.400 0.010 0.000 2.517 68 D HA -0.035 4.609 4.640 0.007 0.000 0.220 68 D C 0.037 176.343 176.300 0.010 0.000 1.158 68 D CA 0.036 54.041 54.000 0.009 0.000 0.992 68 D CB -1.441 39.365 40.800 0.010 0.000 1.058 68 D HN -0.171 8.172 8.370 0.011 0.033 0.516 69 G N 4.007 112.812 108.800 0.008 0.000 2.499 69 G HA2 -0.240 3.724 3.960 0.006 0.000 0.232 69 G HA3 -0.240 3.725 3.960 0.008 0.000 0.232 69 G C -1.420 173.485 174.900 0.008 0.000 1.251 69 G CA -0.369 44.736 45.100 0.008 0.000 0.917 69 G HN -0.408 7.845 8.290 0.007 0.042 0.580 70 S N 1.763 117.468 115.700 0.009 0.000 2.423 70 S HA 0.137 4.613 4.470 0.011 0.000 0.213 70 S C -0.445 174.162 174.600 0.011 0.000 1.131 70 S CA -0.677 57.528 58.200 0.009 0.000 1.155 70 S CB 0.892 64.095 63.200 0.005 0.000 1.202 70 S HN -0.027 8.288 8.310 0.008 0.000 0.441 71 G N 4.604 113.414 108.800 0.016 0.000 2.964 71 G HA2 0.457 4.427 3.960 0.016 0.000 0.191 71 G HA3 0.457 4.431 3.960 0.022 0.000 0.191 71 G C -1.026 173.886 174.900 0.021 0.000 1.978 71 G CA 0.219 45.331 45.100 0.019 0.000 0.861 71 G HN 0.083 8.529 8.290 0.017 -0.146 0.584 72 T N -2.610 111.962 114.554 0.031 0.000 2.654 72 T HA 0.231 4.596 4.350 0.026 0.000 0.289 72 T C -1.282 173.448 174.700 0.051 0.000 1.062 72 T CA -1.624 60.498 62.100 0.037 0.000 1.041 72 T CB 2.761 71.656 68.868 0.045 0.000 1.417 72 T HN -0.286 7.974 8.240 0.034 0.000 0.510 73 I N 1.617 122.227 120.570 0.066 0.000 2.802 73 I HA 0.335 4.566 4.170 0.102 0.000 0.298 73 I C -2.608 173.615 176.117 0.178 0.000 1.176 73 I CA -1.520 59.839 61.300 0.098 0.000 1.025 73 I CB 3.561 41.597 38.000 0.061 0.000 1.243 73 I HN -0.101 8.292 8.210 0.062 -0.145 0.424 74 D N 4.702 125.245 120.400 0.239 0.000 2.525 74 D HA 0.571 5.607 4.640 0.363 -0.178 0.249 74 D C 0.161 176.766 176.300 0.508 0.000 1.072 74 D CA -1.720 52.472 54.000 0.320 0.000 1.067 74 D CB 2.577 43.496 40.800 0.200 0.000 1.282 74 D HN 0.001 8.494 8.370 0.205 0.000 0.587 75 F N 0.334 120.429 119.950 0.241 0.000 2.293 75 F HA -0.276 4.721 4.527 0.783 0.000 0.300 75 F C 1.353 177.332 175.800 0.298 0.000 1.086 75 F CA 1.675 59.874 58.000 0.332 0.000 1.375 75 F CB 0.486 39.438 39.000 -0.079 0.000 1.045 75 F HN 0.028 8.520 8.300 0.319 0.000 0.516 76 E N -0.484 119.910 120.200 0.323 0.000 2.001 76 E HA -0.446 3.935 4.350 0.052 0.000 0.193 76 E C 2.235 178.942 176.600 0.179 0.000 0.994 76 E CA 3.538 60.026 56.400 0.147 0.000 0.815 76 E CB -0.346 29.398 29.700 0.074 0.000 0.770 76 E HN -0.103 8.398 8.360 0.284 0.030 0.453 77 E N -1.095 119.218 120.200 0.190 0.000 2.171 77 E HA -0.348 4.065 4.350 0.105 0.000 0.197 77 E C 2.338 179.071 176.600 0.222 0.000 0.997 77 E CA 2.623 59.120 56.400 0.162 0.000 0.810 77 E CB -0.238 29.547 29.700 0.141 0.000 0.738 77 E HN -0.674 8.052 8.360 0.186 -0.254 0.467 78 F N 0.691 120.747 119.950 0.177 0.000 2.134 78 F HA -0.338 4.239 4.527 0.083 0.000 0.299 78 F C 0.841 176.717 175.800 0.126 0.000 1.097 78 F CA 2.294 60.392 58.000 0.164 0.000 1.264 78 F CB -0.306 38.866 39.000 0.287 0.000 1.001 78 F HN -0.624 7.852 8.300 0.482 0.112 0.479 79 L N -2.079 119.099 121.223 -0.075 0.000 2.141 79 L HA -0.372 3.675 4.340 -0.488 0.000 0.209 79 L C 2.070 178.870 176.870 -0.115 0.000 1.094 79 L CA 2.864 57.580 54.840 -0.206 0.000 0.763 79 L CB -0.362 41.684 42.059 -0.023 0.000 0.908 79 L HN -0.569 7.671 8.230 0.206 0.114 0.437 80 V N -0.463 119.434 119.914 -0.028 0.000 2.490 80 V HA -0.557 3.539 4.120 -0.040 0.000 0.250 80 V C 1.838 177.902 176.094 -0.051 0.000 1.061 80 V CA 4.233 66.518 62.300 -0.026 0.000 1.064 80 V CB -0.027 31.803 31.823 0.012 0.000 0.670 80 V HN -0.696 7.381 8.190 0.030 0.131 0.461 81 M N -1.032 118.544 119.600 -0.039 0.000 2.062 81 M HA -0.336 4.128 4.480 -0.026 0.000 0.259 81 M C 2.225 178.468 176.300 -0.095 0.000 1.076 81 M CA 2.601 57.879 55.300 -0.038 0.000 1.122 81 M CB -1.261 31.354 32.600 0.024 0.000 1.312 81 M HN -0.809 7.457 8.290 -0.010 0.018 0.412 82 M N -1.413 118.086 119.600 -0.168 0.000 2.192 82 M HA -0.321 4.069 4.480 -0.151 0.000 0.259 82 M C 2.890 179.101 176.300 -0.147 0.000 1.071 82 M CA 2.776 57.959 55.300 -0.195 0.000 1.082 82 M CB -1.206 31.166 32.600 -0.380 0.000 1.373 82 M HN -0.636 7.525 8.290 -0.215 0.000 0.408 83 V N -0.403 119.414 119.914 -0.162 0.000 2.270 83 V HA -0.633 3.292 4.120 -0.325 0.000 0.245 83 V C 1.482 177.444 176.094 -0.221 0.000 1.043 83 V CA 4.228 66.380 62.300 -0.246 0.000 1.014 83 V CB -0.270 31.407 31.823 -0.244 0.000 0.645 83 V HN -0.291 7.773 8.190 -0.154 0.033 0.447 84 R N -1.847 118.566 120.500 -0.145 0.000 2.119 84 R HA -0.527 3.746 4.340 -0.113 0.000 0.246 84 R C 2.542 178.787 176.300 -0.093 0.000 1.146 84 R CA 3.888 59.924 56.100 -0.106 0.000 0.962 84 R CB -0.272 29.988 30.300 -0.067 0.000 0.863 84 R HN -0.683 7.511 8.270 -0.126 0.000 0.442 85 Q N -1.428 118.322 119.800 -0.083 0.000 1.990 85 Q HA -0.236 4.078 4.340 -0.044 0.000 0.200 85 Q C 2.233 178.200 176.000 -0.055 0.000 0.980 85 Q CA 2.426 58.196 55.803 -0.056 0.000 0.832 85 Q CB -0.459 28.252 28.738 -0.046 0.000 0.897 85 Q HN -0.581 7.614 8.270 -0.092 0.020 0.427 86 M N -0.780 118.781 119.600 -0.066 0.000 2.143 86 M HA -0.374 4.110 4.480 0.007 0.000 0.258 86 M C 1.714 177.986 176.300 -0.046 0.000 1.071 86 M CA 2.894 58.175 55.300 -0.032 0.000 1.088 86 M CB 0.196 32.791 32.600 -0.007 0.000 1.360 86 M HN -0.543 7.696 8.290 -0.085 0.000 0.404 87 K N -1.304 119.032 120.400 -0.106 0.000 1.984 87 K HA -0.081 4.197 4.320 -0.070 0.000 0.209 87 K C -0.287 176.287 176.600 -0.044 0.000 1.046 87 K CA 0.294 56.529 56.287 -0.088 0.000 0.934 87 K CB 0.563 32.987 32.500 -0.126 0.000 0.717 87 K HN -0.632 7.504 8.250 -0.145 0.027 0.438 88 E N -3.446 116.727 120.200 -0.044 0.000 8.073 88 E HA -0.249 4.085 4.350 -0.027 0.000 0.466 88 E C -1.090 175.496 176.600 -0.023 0.000 0.782 88 E CA 0.585 56.969 56.400 -0.026 0.000 1.366 88 E CB 0.146 29.838 29.700 -0.014 0.000 0.986 88 E HN -0.608 7.716 8.360 -0.060 0.000 0.263 89 D N 0.660 121.049 120.400 -0.018 0.000 2.232 89 D HA 0.013 4.642 4.640 -0.018 0.000 0.220 89 D C -0.614 175.680 176.300 -0.010 0.000 0.982 89 D CA 0.355 54.346 54.000 -0.015 0.000 0.892 89 D CB 0.123 40.915 40.800 -0.014 0.000 1.040 89 D HN 0.384 8.744 8.370 -0.016 0.000 0.463 90 A N 0.000 122.816 122.820 -0.007 0.000 2.254 90 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 90 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 90 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 90 A HN 0.000 8.145 8.150 -0.008 0.000 0.486