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 1g2t_1_A DATA FIRST_RESID 1 DATA SEQUENCE TRGSDISKTc cFQYSHKPLP WTWVRSYEFT SNScSQRAVI FTTKRGKKVc DATA SEQUENCE THPRKKWVQK YISLLKTPKQ L 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 T HA 0.000 4.349 4.350 -0.002 0.000 0.000 1 T C 0.000 174.699 174.700 -0.002 0.000 0.000 1 T CA 0.000 62.099 62.100 -0.002 0.000 0.000 1 T CB 0.000 68.866 68.868 -0.003 0.000 0.000 2 R N 4.233 124.732 120.500 -0.002 0.000 4.071 2 R HA 0.170 4.509 4.340 -0.002 0.000 0.220 2 R C -0.882 175.417 176.300 -0.003 0.000 1.614 2 R CA -0.077 56.021 56.100 -0.002 0.000 1.505 2 R CB -0.566 29.733 30.300 -0.001 0.000 1.384 2 R HN 0.489 8.758 8.270 -0.002 0.000 0.758 3 G N -0.463 108.334 108.800 -0.004 0.000 3.039 3 G HA2 0.224 4.181 3.960 -0.004 0.000 0.159 3 G HA3 0.224 4.180 3.960 -0.006 0.000 0.159 3 G C -1.066 173.830 174.900 -0.007 0.000 1.284 3 G CA -0.220 44.877 45.100 -0.005 0.000 0.996 3 G HN -0.253 7.979 8.290 -0.004 0.055 0.592 4 S N -0.575 115.119 115.700 -0.010 0.000 2.541 4 S HA 0.256 4.720 4.470 -0.010 0.000 0.280 4 S C -1.354 173.237 174.600 -0.014 0.000 1.112 4 S CA 0.247 58.440 58.200 -0.013 0.000 0.925 4 S CB 0.986 64.177 63.200 -0.016 0.000 1.067 4 S HN -0.209 8.094 8.310 -0.011 0.000 0.479 5 D N 5.193 125.585 120.400 -0.013 0.000 3.244 5 D HA 0.177 4.808 4.640 -0.015 0.000 0.292 5 D C -1.484 174.811 176.300 -0.010 0.000 1.652 5 D CA 0.781 54.773 54.000 -0.012 0.000 0.803 5 D CB 0.472 41.266 40.800 -0.010 0.000 1.390 5 D HN 0.368 8.731 8.370 -0.011 0.000 0.528 6 I N -0.838 119.726 120.570 -0.010 0.000 3.283 6 I HA 0.261 4.428 4.170 -0.005 0.000 0.342 6 I C 0.148 176.261 176.117 -0.007 0.000 1.510 6 I CA -0.530 60.766 61.300 -0.007 0.000 1.006 6 I CB -0.873 37.124 38.000 -0.005 0.000 1.596 6 I HN -0.275 7.927 8.210 -0.012 0.000 0.509 7 S N 3.268 118.962 115.700 -0.011 0.000 2.699 7 S HA 0.031 4.494 4.470 -0.012 0.000 0.251 7 S C -0.770 173.827 174.600 -0.005 0.000 1.179 7 S CA -0.684 57.509 58.200 -0.012 0.000 1.200 7 S CB -0.706 62.481 63.200 -0.022 0.000 0.848 7 S HN 0.142 8.388 8.310 -0.012 0.057 0.472 8 K N 2.213 122.613 120.400 -0.000 0.000 2.228 8 K HA -0.011 4.313 4.320 0.006 0.000 0.284 8 K C -0.779 175.828 176.600 0.010 0.000 1.088 8 K CA 0.282 56.573 56.287 0.006 0.000 0.941 8 K CB -0.544 31.960 32.500 0.007 0.000 1.158 8 K HN -0.655 7.498 8.250 -0.001 0.097 0.438 9 T N 4.703 119.263 114.554 0.010 0.000 3.705 9 T HA 0.104 4.470 4.350 0.026 0.000 0.342 9 T C -1.454 173.253 174.700 0.013 0.000 1.043 9 T CA -0.278 61.833 62.100 0.017 0.000 1.071 9 T CB 2.271 71.147 68.868 0.012 0.000 1.124 9 T HN -0.213 8.031 8.240 0.007 0.000 0.467 10 c N 3.798 122.413 118.600 0.024 0.000 2.724 10 c HA 0.070 4.626 4.570 -0.023 0.000 0.270 10 c C -0.394 173.685 174.090 -0.019 0.000 2.271 10 c CA -0.325 56.000 56.329 -0.006 0.000 1.857 10 c CB 0.695 43.213 42.510 0.014 0.000 1.917 10 c HN 0.234 8.491 8.230 0.044 0.000 0.551 11 c N -0.560 117.973 118.600 -0.112 0.000 2.985 11 c HA 0.178 4.754 4.570 0.010 0.000 0.314 11 c C -1.768 172.124 174.090 -0.329 0.000 1.215 11 c CA -0.527 55.752 56.329 -0.083 0.000 1.414 11 c CB 2.850 45.386 42.510 0.042 0.000 1.842 11 c HN 0.373 8.551 8.230 -0.239 -0.091 0.477 12 F N 0.729 120.589 119.950 -0.150 0.000 2.584 12 F HA 0.116 4.445 4.527 -0.330 0.000 0.349 12 F C -1.823 173.751 175.800 -0.377 0.000 1.308 12 F CA 0.566 58.404 58.000 -0.271 0.000 1.020 12 F CB 1.318 40.237 39.000 -0.135 0.000 1.368 12 F HN 0.152 8.449 8.300 -0.006 0.000 0.502 13 Q N 1.097 120.678 119.800 -0.365 0.000 3.088 13 Q HA 0.076 4.248 4.340 -0.279 0.000 0.205 13 Q C -2.267 173.642 176.000 -0.152 0.000 0.782 13 Q CA -0.073 55.577 55.803 -0.255 0.000 0.897 13 Q CB 2.333 31.040 28.738 -0.050 0.000 1.495 13 Q HN -0.458 7.534 8.270 -0.462 0.000 0.459 14 Y N 2.025 122.363 120.300 0.064 0.000 2.316 14 Y HA 0.331 5.165 4.550 0.106 -0.220 0.331 14 Y C 0.982 176.965 175.900 0.137 0.000 1.083 14 Y CA -2.412 55.749 58.100 0.102 0.000 1.206 14 Y CB 0.828 39.341 38.460 0.088 0.000 1.195 14 Y HN 0.107 8.037 8.280 -0.584 0.000 0.497 15 S N 2.905 118.806 115.700 0.334 0.000 2.462 15 S HA 0.153 4.726 4.470 0.172 0.000 0.294 15 S C -0.813 173.913 174.600 0.210 0.000 1.144 15 S CA -0.333 57.997 58.200 0.216 0.000 1.088 15 S CB 1.041 64.332 63.200 0.152 0.000 1.009 15 S HN 0.151 8.690 8.310 0.382 0.000 0.484 16 H N 5.407 124.486 119.070 0.014 0.000 2.818 16 H HA 0.079 4.557 4.556 -0.130 0.000 0.269 16 H C -1.630 173.517 175.328 -0.303 0.000 1.277 16 H CA -0.050 55.924 56.048 -0.123 0.000 1.290 16 H CB -0.533 29.203 29.762 -0.042 0.000 1.479 16 H HN 0.327 8.730 8.280 0.204 0.000 0.507 17 K N 5.535 125.489 120.400 -0.743 0.000 2.609 17 K HA 0.161 4.106 4.320 -0.625 0.000 0.261 17 K C -2.956 173.129 176.600 -0.859 0.000 0.945 17 K CA -1.358 54.540 56.287 -0.650 0.000 0.898 17 K CB 2.590 34.904 32.500 -0.310 0.000 1.349 17 K HN -0.152 7.520 8.250 -0.964 0.000 0.420 18 P HA 0.145 3.922 4.420 -1.073 0.000 0.275 18 P C -1.344 175.753 177.300 -0.339 0.000 1.276 18 P CA -0.207 62.521 63.100 -0.619 0.000 0.782 18 P CB 0.049 31.599 31.700 -0.250 0.000 0.851 19 L N 4.076 125.091 121.223 -0.346 0.000 2.461 19 L HA 0.162 4.419 4.340 -0.138 0.000 0.272 19 L C -1.017 175.734 176.870 -0.198 0.000 1.197 19 L CA -2.089 52.636 54.840 -0.193 0.000 0.836 19 L CB 0.936 42.898 42.059 -0.161 0.000 1.105 19 L HN -0.017 7.901 8.230 -0.520 0.000 0.477 20 P HA 0.065 4.501 4.420 0.027 0.000 0.269 20 P C 0.278 177.601 177.300 0.038 0.000 1.252 20 P CA -0.286 62.815 63.100 0.003 0.000 0.780 20 P CB 0.140 31.854 31.700 0.024 0.000 0.829 21 W N 4.506 125.852 121.300 0.078 0.000 2.321 21 W HA -0.471 4.213 4.660 0.041 0.000 0.285 21 W C 1.795 178.369 176.519 0.092 0.000 1.213 21 W CA 3.213 60.585 57.345 0.046 0.000 1.205 21 W CB -0.745 28.697 29.460 -0.031 0.000 1.134 21 W HN 0.545 8.810 8.180 0.142 0.000 0.549 22 T N -3.386 111.351 114.554 0.305 0.000 2.833 22 T HA -0.262 4.228 4.350 0.234 0.000 0.269 22 T C 0.148 175.060 174.700 0.354 0.000 1.054 22 T CA 2.578 64.837 62.100 0.265 0.000 1.135 22 T CB -1.035 67.952 68.868 0.198 0.000 0.869 22 T HN -0.179 8.186 8.240 0.276 0.041 0.466 23 W N 0.739 122.068 121.300 0.049 0.000 3.239 23 W HA 0.248 4.932 4.660 0.039 0.000 0.348 23 W C -1.561 174.971 176.519 0.022 0.000 1.183 23 W CA -0.573 56.789 57.345 0.029 0.000 1.819 23 W CB 0.876 30.340 29.460 0.007 0.000 1.091 23 W HN 0.232 8.488 8.180 0.369 0.145 0.629 24 V N 0.542 120.552 119.914 0.159 0.000 2.743 24 V HA -0.184 4.048 4.120 0.038 -0.089 0.301 24 V C -1.341 174.811 176.094 0.097 0.000 1.057 24 V CA 0.804 63.142 62.300 0.064 0.000 1.006 24 V CB 1.250 33.034 31.823 -0.065 0.000 1.024 24 V HN -0.589 7.515 8.190 0.208 0.211 0.473 25 R N 3.352 123.911 120.500 0.098 0.000 2.493 25 R HA 0.131 4.533 4.340 0.104 0.000 0.177 25 R C -0.806 175.598 176.300 0.173 0.000 0.861 25 R CA 0.350 56.513 56.100 0.106 0.000 1.083 25 R CB 3.601 33.925 30.300 0.041 0.000 1.328 25 R HN 0.980 9.213 8.270 0.100 0.098 0.615 26 S N -5.475 110.356 115.700 0.217 0.000 2.862 26 S HA 0.161 4.873 4.470 0.404 0.000 0.300 26 S C -2.645 172.240 174.600 0.475 0.000 1.240 26 S CA -0.857 57.539 58.200 0.327 0.000 1.025 26 S CB 0.925 64.235 63.200 0.183 0.000 1.340 26 S HN -0.472 7.954 8.310 0.193 0.000 0.544 27 Y N -1.787 118.634 120.300 0.202 0.000 2.905 27 Y HA 0.791 5.512 4.550 0.149 -0.082 0.322 27 Y C -2.213 173.726 175.900 0.066 0.000 1.455 27 Y CA -1.374 56.825 58.100 0.164 0.000 1.083 27 Y CB 3.708 42.345 38.460 0.295 0.000 1.473 27 Y HN 0.130 8.544 8.280 0.223 0.000 0.449 28 E N -3.672 116.372 120.200 -0.259 0.000 2.401 28 E HA 0.184 4.249 4.350 -0.476 0.000 0.283 28 E C -2.647 173.900 176.600 -0.089 0.000 1.053 28 E CA -0.774 55.460 56.400 -0.277 0.000 0.842 28 E CB 2.760 32.360 29.700 -0.167 0.000 1.222 28 E HN 0.304 8.560 8.360 -0.026 0.088 0.429 29 F N 1.247 121.111 119.950 -0.143 0.000 2.370 29 F HA 0.127 4.601 4.527 -0.088 0.000 0.324 29 F C 0.927 176.680 175.800 -0.079 0.000 1.116 29 F CA 0.277 58.225 58.000 -0.087 0.000 1.123 29 F CB 1.949 40.912 39.000 -0.060 0.000 1.238 29 F HN 0.350 8.782 8.300 0.221 0.000 0.536 30 T N 0.979 115.557 114.554 0.040 0.000 2.856 30 T HA -0.096 4.250 4.350 -0.007 0.000 0.306 30 T C -0.130 174.605 174.700 0.058 0.000 1.062 30 T CA 0.100 62.211 62.100 0.019 0.000 1.083 30 T CB 0.814 69.673 68.868 -0.014 0.000 0.984 30 T HN -0.046 8.169 8.240 -0.041 0.000 0.542 31 S N 0.155 115.872 115.700 0.029 0.000 2.632 31 S HA 0.039 4.527 4.470 0.029 0.000 0.267 31 S C 1.296 175.910 174.600 0.023 0.000 1.276 31 S CA -0.582 57.633 58.200 0.025 0.000 0.998 31 S CB 1.686 64.894 63.200 0.014 0.000 0.953 31 S HN 0.323 8.642 8.310 0.015 0.000 0.547 32 N N 0.871 119.581 118.700 0.017 0.000 2.459 32 N HA -0.153 4.598 4.740 0.018 0.000 0.181 32 N C -0.001 175.517 175.510 0.013 0.000 1.046 32 N CA 1.698 54.757 53.050 0.014 0.000 0.904 32 N CB -0.133 38.359 38.487 0.007 0.000 0.964 32 N HN 0.321 8.709 8.380 0.013 0.000 0.444 33 S N -0.972 114.736 115.700 0.013 0.000 2.767 33 S HA 0.045 4.525 4.470 0.016 0.000 0.253 33 S C -1.194 173.418 174.600 0.020 0.000 1.082 33 S CA -0.141 58.068 58.200 0.016 0.000 1.148 33 S CB -0.671 62.537 63.200 0.014 0.000 0.808 33 S HN -0.167 8.110 8.310 0.013 0.040 0.466 34 c N 0.648 119.259 118.600 0.018 0.000 2.456 34 c HA 0.274 4.863 4.570 0.031 0.000 0.325 34 c C 1.229 175.331 174.090 0.020 0.000 1.217 34 c CA -0.560 55.780 56.329 0.019 0.000 1.687 34 c CB 2.684 45.194 42.510 -0.000 0.000 2.270 34 c HN -0.818 7.316 8.230 0.015 0.105 0.499 35 S N 3.623 119.349 115.700 0.044 0.000 2.419 35 S HA -0.274 4.229 4.470 0.055 0.000 0.233 35 S C 0.066 174.674 174.600 0.014 0.000 1.016 35 S CA 1.987 60.224 58.200 0.061 0.000 0.974 35 S CB 0.028 63.314 63.200 0.143 0.000 0.786 35 S HN 0.310 8.660 8.310 0.067 0.000 0.492 36 Q N -0.315 119.442 119.800 -0.072 0.000 3.017 36 Q HA 0.158 4.461 4.340 -0.061 0.000 0.299 36 Q C -1.752 174.201 176.000 -0.078 0.000 1.046 36 Q CA -1.215 54.509 55.803 -0.131 0.000 0.821 36 Q CB 2.096 30.576 28.738 -0.431 0.000 1.481 36 Q HN -0.620 7.570 8.270 -0.081 0.031 0.494 37 R N -3.772 116.703 120.500 -0.042 0.000 2.548 37 R HA 0.277 4.608 4.340 -0.016 0.000 0.280 37 R C -2.531 173.774 176.300 0.007 0.000 1.061 37 R CA -0.734 55.363 56.100 -0.006 0.000 0.915 37 R CB 2.264 32.577 30.300 0.021 0.000 1.210 37 R HN 0.171 8.424 8.270 -0.029 0.000 0.442 38 A N 1.673 124.455 122.820 -0.064 0.000 2.540 38 A HA 0.240 4.432 4.320 -0.214 0.000 0.291 38 A C -3.279 174.060 177.584 -0.408 0.000 1.083 38 A CA -0.192 51.745 52.037 -0.166 0.000 0.650 38 A CB 2.953 21.987 19.000 0.056 0.000 1.292 38 A HN 0.963 9.072 8.150 -0.068 0.000 0.435 39 V N -2.001 117.542 119.914 -0.618 0.000 3.234 39 V HA 0.318 3.796 4.120 -1.071 0.000 0.317 39 V C -0.892 174.854 176.094 -0.581 0.000 1.081 39 V CA -1.711 60.060 62.300 -0.882 0.000 1.037 39 V CB 2.365 33.517 31.823 -1.119 0.000 1.148 39 V HN 0.592 8.342 8.190 -0.565 0.101 0.453 40 I N -1.500 118.730 120.570 -0.568 0.000 2.656 40 I HA 0.400 4.552 4.170 -0.266 -0.141 0.292 40 I C -1.609 174.308 176.117 -0.333 0.000 1.144 40 I CA -0.878 60.216 61.300 -0.342 0.000 1.038 40 I CB 3.990 41.901 38.000 -0.148 0.000 1.244 40 I HN -0.058 7.809 8.210 -0.571 0.000 0.420 41 F N 5.907 125.918 119.950 0.102 0.000 2.492 41 F HA 0.617 5.385 4.527 0.226 -0.105 0.327 41 F C -0.789 175.075 175.800 0.106 0.000 1.079 41 F CA -2.507 55.581 58.000 0.148 0.000 0.967 41 F CB 3.754 42.841 39.000 0.145 0.000 1.169 41 F HN 1.133 9.366 8.300 0.067 0.107 0.472 42 T N 2.613 117.363 114.554 0.326 0.000 2.863 42 T HA 0.640 5.209 4.350 0.128 -0.142 0.285 42 T C -0.456 174.304 174.700 0.101 0.000 1.009 42 T CA -1.339 60.857 62.100 0.159 0.000 0.989 42 T CB 2.286 71.223 68.868 0.115 0.000 1.004 42 T HN 1.131 9.516 8.240 0.411 0.101 0.455 43 T N 0.476 115.039 114.554 0.015 0.000 2.852 43 T HA 0.449 4.878 4.350 -0.010 -0.085 0.281 43 T C 0.007 174.605 174.700 -0.170 0.000 0.993 43 T CA -1.983 60.071 62.100 -0.076 0.000 0.933 43 T CB 1.753 70.530 68.868 -0.152 0.000 1.187 43 T HN 0.149 8.390 8.240 0.003 0.000 0.559 44 K N -1.425 118.785 120.400 -0.318 0.000 2.418 44 K HA -0.130 4.102 4.320 -0.147 0.000 0.195 44 K C 1.487 177.860 176.600 -0.379 0.000 1.035 44 K CA 1.731 57.844 56.287 -0.290 0.000 1.003 44 K CB 0.150 32.483 32.500 -0.277 0.000 0.793 44 K HN 0.565 8.462 8.250 -0.409 0.108 0.494 45 R N -3.024 117.128 120.500 -0.580 0.000 2.280 45 R HA 0.008 4.143 4.340 -0.342 0.000 0.195 45 R C 0.480 176.632 176.300 -0.245 0.000 0.935 45 R CA 0.304 56.133 56.100 -0.451 0.000 1.033 45 R CB 0.558 30.434 30.300 -0.706 0.000 0.964 45 R HN -0.423 7.351 8.270 -0.751 0.046 0.489 46 G N -1.421 107.257 108.800 -0.202 0.000 2.192 46 G HA2 -0.348 3.567 3.960 -0.076 0.000 0.193 46 G HA3 -0.348 3.560 3.960 -0.087 0.000 0.193 46 G C -1.183 173.673 174.900 -0.073 0.000 0.999 46 G CA -0.474 44.564 45.100 -0.103 0.000 0.659 46 G HN -0.484 7.623 8.290 -0.241 0.038 0.503 47 K N 2.295 122.637 120.400 -0.097 0.000 2.220 47 K HA -0.019 4.293 4.320 -0.012 0.000 0.283 47 K C -1.029 175.582 176.600 0.017 0.000 1.098 47 K CA -0.616 55.654 56.287 -0.028 0.000 0.928 47 K CB 0.163 32.648 32.500 -0.024 0.000 1.214 47 K HN -0.298 7.846 8.250 -0.176 0.000 0.442 48 K N 7.703 128.121 120.400 0.030 0.000 2.276 48 K HA 0.152 4.667 4.320 0.081 -0.146 0.285 48 K C -0.737 175.911 176.600 0.080 0.000 1.062 48 K CA 0.093 56.415 56.287 0.059 0.000 0.918 48 K CB 0.626 33.148 32.500 0.036 0.000 1.055 48 K HN -0.225 8.035 8.250 0.018 0.000 0.477 49 V N 6.827 126.815 119.914 0.124 0.000 2.769 49 V HA 0.173 4.359 4.120 0.111 0.000 0.312 49 V C -1.358 174.813 176.094 0.129 0.000 1.058 49 V CA -1.199 61.185 62.300 0.140 0.000 0.952 49 V CB 3.228 35.164 31.823 0.188 0.000 1.019 49 V HN 1.007 9.185 8.190 0.161 0.109 0.445 50 c N 3.324 122.005 118.600 0.136 0.000 2.362 50 c HA 0.660 5.351 4.570 0.019 -0.109 0.363 50 c C -0.616 173.613 174.090 0.232 0.000 1.220 50 c CA -0.254 56.156 56.329 0.135 0.000 2.379 50 c CB 1.150 43.767 42.510 0.180 0.000 2.351 50 c HN 0.918 9.232 8.230 0.140 0.000 0.582 51 T N -1.427 113.164 114.554 0.063 0.000 2.718 51 T HA 0.289 4.745 4.350 0.177 0.000 0.306 51 T C -2.446 171.939 174.700 -0.525 0.000 1.485 51 T CA -1.072 60.980 62.100 -0.081 0.000 0.997 51 T CB 2.863 71.651 68.868 -0.132 0.000 1.504 51 T HN 0.990 9.098 8.240 -0.071 0.090 0.497 52 H N 0.625 119.259 119.070 -0.727 0.000 2.472 52 H HA 0.390 4.468 4.556 -0.796 0.000 0.338 52 H C -1.360 173.670 175.328 -0.497 0.000 1.133 52 H CA -3.064 52.550 56.048 -0.723 0.000 1.216 52 H CB 2.471 31.829 29.762 -0.674 0.000 1.497 52 H HN 0.260 8.369 8.280 -0.284 0.000 0.500 53 P HA -0.008 4.171 4.420 -0.402 0.000 0.229 53 P C -0.150 176.950 177.300 -0.333 0.000 1.160 53 P CA 1.180 64.017 63.100 -0.439 0.000 0.777 53 P CB 0.798 32.322 31.700 -0.293 0.000 0.814 54 R N -2.034 118.220 120.500 -0.410 0.000 2.062 54 R HA -0.193 4.060 4.340 -0.145 0.000 0.229 54 R C -0.293 175.956 176.300 -0.086 0.000 1.128 54 R CA 1.871 57.864 56.100 -0.179 0.000 0.960 54 R CB -0.212 30.036 30.300 -0.087 0.000 0.855 54 R HN 0.044 7.832 8.270 -0.727 0.046 0.432 55 K N -0.770 119.589 120.400 -0.069 0.000 2.437 55 K HA -0.148 4.236 4.320 0.106 0.000 0.277 55 K C 0.485 177.020 176.600 -0.109 0.000 1.073 55 K CA 0.912 57.194 56.287 -0.009 0.000 1.105 55 K CB 0.184 32.694 32.500 0.018 0.000 0.881 55 K HN -0.355 7.855 8.250 -0.067 0.000 0.475 56 K N 6.403 126.819 120.400 0.027 0.000 2.044 56 K HA -0.379 3.942 4.320 0.002 0.000 0.210 56 K C 1.387 178.017 176.600 0.051 0.000 1.049 56 K CA 4.366 60.676 56.287 0.038 0.000 0.927 56 K CB -0.072 32.488 32.500 0.101 0.000 0.713 56 K HN 0.558 8.861 8.250 0.088 0.000 0.443 57 W N -4.188 117.150 121.300 0.063 0.000 2.325 57 W HA -0.290 4.444 4.660 0.123 0.000 0.299 57 W C 1.024 177.596 176.519 0.088 0.000 1.215 57 W CA 2.156 59.535 57.345 0.057 0.000 1.244 57 W CB -0.602 28.817 29.460 -0.069 0.000 1.140 57 W HN 0.014 8.394 8.180 0.335 0.001 0.523 58 V N 1.628 120.749 119.914 -1.321 0.000 2.307 58 V HA -0.607 2.485 4.120 -1.714 0.000 0.245 58 V C 2.255 178.192 176.094 -0.262 0.000 1.045 58 V CA 4.241 65.829 62.300 -1.186 0.000 1.024 58 V CB -0.521 30.685 31.823 -1.028 0.000 0.651 58 V HN -0.497 6.819 8.190 -1.248 0.125 0.449 59 Q N -1.122 118.564 119.800 -0.191 0.000 2.234 59 Q HA -0.384 3.942 4.340 -0.023 0.000 0.206 59 Q C 2.621 178.648 176.000 0.045 0.000 0.980 59 Q CA 3.666 59.446 55.803 -0.038 0.000 0.869 59 Q CB -0.560 28.159 28.738 -0.031 0.000 0.912 59 Q HN -0.423 7.692 8.270 -0.258 0.000 0.436 60 K N -0.761 119.705 120.400 0.110 0.000 2.103 60 K HA -0.229 4.159 4.320 0.114 0.000 0.204 60 K C 2.466 179.228 176.600 0.270 0.000 1.052 60 K CA 3.029 59.435 56.287 0.200 0.000 0.945 60 K CB -0.016 32.672 32.500 0.314 0.000 0.722 60 K HN -0.152 8.001 8.250 0.072 0.140 0.443 61 Y N -0.533 119.806 120.300 0.064 0.000 2.337 61 Y HA -0.228 4.591 4.550 0.449 0.000 0.293 61 Y C 2.333 178.268 175.900 0.059 0.000 1.123 61 Y CA 2.916 61.044 58.100 0.047 0.000 1.201 61 Y CB 0.043 38.063 38.460 -0.733 0.000 1.011 61 Y HN -0.585 7.841 8.280 0.422 0.107 0.545 62 I N -1.069 119.601 120.570 0.167 0.000 2.179 62 I HA -0.555 3.005 4.170 -1.016 0.000 0.242 62 I C 1.422 177.315 176.117 -0.374 0.000 1.088 62 I CA 4.474 65.525 61.300 -0.414 0.000 1.357 62 I CB -0.091 37.784 38.000 -0.208 0.000 1.051 62 I HN 0.228 8.578 8.210 0.234 0.000 0.409 63 S N -1.896 113.747 115.700 -0.096 0.000 2.368 63 S HA -0.285 4.175 4.470 -0.018 0.000 0.224 63 S C 1.705 176.288 174.600 -0.028 0.000 1.029 63 S CA 2.753 60.931 58.200 -0.036 0.000 0.988 63 S CB 0.408 63.603 63.200 -0.008 0.000 0.838 63 S HN -0.735 7.558 8.310 -0.028 0.000 0.462 64 L N 0.187 121.394 121.223 -0.027 0.000 2.017 64 L HA -0.266 3.975 4.340 -0.166 0.000 0.208 64 L C 1.478 178.364 176.870 0.027 0.000 1.073 64 L CA 2.633 57.412 54.840 -0.102 0.000 0.745 64 L CB 0.451 42.373 42.059 -0.229 0.000 0.894 64 L HN -0.561 7.673 8.230 0.007 0.000 0.432 65 L N -2.613 118.708 121.223 0.163 0.000 2.697 65 L HA -0.167 4.377 4.340 0.339 0.000 0.239 65 L C -1.330 175.719 176.870 0.299 0.000 1.430 65 L CA -0.253 54.761 54.840 0.290 0.000 1.193 65 L CB -2.373 39.908 42.059 0.371 0.000 1.516 65 L HN -0.085 8.105 8.230 0.130 0.118 0.439 66 K N -0.730 119.783 120.400 0.187 0.000 7.484 66 K HA -0.295 4.096 4.320 0.117 0.000 0.590 66 K C -1.428 175.320 176.600 0.246 0.000 2.588 66 K CA 0.642 57.045 56.287 0.193 0.000 2.018 66 K CB 0.345 32.981 32.500 0.226 0.000 2.133 66 K HN -0.023 8.216 8.250 0.113 0.079 0.239 67 T N 3.743 118.394 114.554 0.162 0.000 2.910 67 T HA 0.211 4.660 4.350 0.166 0.000 0.293 67 T C -0.468 174.352 174.700 0.199 0.000 1.015 67 T CA -1.279 60.917 62.100 0.160 0.000 1.094 67 T CB 0.202 69.117 68.868 0.079 0.000 0.968 67 T HN -0.027 8.281 8.240 0.112 0.000 0.521 68 P HA 0.115 4.610 4.420 0.126 0.000 0.226 68 P C -1.305 176.022 177.300 0.045 0.000 1.783 68 P CA -0.420 62.766 63.100 0.144 0.000 0.980 68 P CB -1.553 30.236 31.700 0.147 0.000 1.967 69 K N 2.264 122.690 120.400 0.043 0.000 2.449 69 K HA -0.027 4.295 4.320 0.004 0.000 0.237 69 K C -1.118 175.482 176.600 -0.001 0.000 1.265 69 K CA -0.541 55.755 56.287 0.014 0.000 1.193 69 K CB -1.073 31.440 32.500 0.020 0.000 1.515 69 K HN -0.001 8.218 8.250 0.065 0.070 0.259 70 Q N 2.997 122.787 119.800 -0.015 0.000 2.398 70 Q HA 0.081 4.411 4.340 -0.016 0.000 0.251 70 Q C -1.097 174.887 176.000 -0.026 0.000 0.999 70 Q CA -0.484 55.305 55.803 -0.023 0.000 0.874 70 Q CB 0.617 29.334 28.738 -0.035 0.000 1.215 70 Q HN -0.088 8.115 8.270 -0.022 0.054 0.470 71 L N 0.000 121.211 121.223 -0.020 0.000 0.000 71 L HA 0.000 4.325 4.340 -0.024 0.000 0.000 71 L CA 0.000 54.828 54.840 -0.020 0.000 0.000 71 L CB 0.000 42.050 42.059 -0.015 0.000 0.000 71 L HN 0.000 8.221 8.230 -0.015 0.000 0.000