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 1txb_1_A DATA FIRST_RESID 1 DATA SEQUENCE TKcYVTPDAT SQTcPDGQDI cYTKTWcDGF cSSRGKRIDL GcAATcPKVK DATA SEQUENCE PGVDIKccST DNcNPFPTWK RKH 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 4.374 4.350 0.040 0.000 0.000 1 T C 0.000 174.729 174.700 0.049 0.000 0.000 1 T CA 0.000 62.121 62.100 0.035 0.000 0.000 1 T CB 0.000 68.880 68.868 0.020 0.000 0.000 2 K N -0.593 119.848 120.400 0.068 0.000 1.728 2 K HA 0.991 5.489 4.320 0.060 -0.141 0.279 2 K C 0.121 176.771 176.600 0.082 0.000 0.920 2 K CA -1.906 54.425 56.287 0.075 0.000 0.809 2 K CB 1.868 34.419 32.500 0.084 0.000 2.860 2 K HN 0.462 8.758 8.250 0.077 0.000 1.027 3 c N -4.549 114.108 118.600 0.094 0.000 3.364 3 c HA 0.395 5.010 4.570 0.076 0.000 0.340 3 c C -0.658 173.523 174.090 0.152 0.000 1.336 3 c CA -1.407 54.977 56.329 0.092 0.000 1.778 3 c CB -0.240 42.309 42.510 0.066 0.000 2.398 3 c HN 0.072 8.348 8.230 0.078 0.000 0.667 4 Y N 1.079 121.362 120.300 -0.029 0.000 2.764 4 Y HA -0.476 4.036 4.550 -0.063 0.000 0.437 4 Y C -0.735 175.137 175.900 -0.048 0.000 1.145 4 Y CA 2.114 60.185 58.100 -0.048 0.000 2.338 4 Y CB -0.337 38.095 38.460 -0.046 0.000 1.174 4 Y HN -0.143 8.236 8.280 0.165 0.000 0.660 5 V N -9.147 110.831 119.914 0.106 0.000 4.500 5 V HA 0.179 4.334 4.120 0.058 0.000 0.499 5 V C -1.695 174.447 176.094 0.080 0.000 1.864 5 V CA -0.430 61.892 62.300 0.038 0.000 2.141 5 V CB 0.915 32.691 31.823 -0.079 0.000 1.043 5 V HN 0.094 8.458 8.190 0.289 0.000 0.481 6 T N -2.397 112.283 114.554 0.209 0.000 2.863 6 T HA 0.514 4.864 4.350 0.000 0.000 0.285 6 T C -1.305 173.388 174.700 -0.012 0.000 1.009 6 T CA -3.221 58.931 62.100 0.087 0.000 0.989 6 T CB 1.804 70.758 68.868 0.145 0.000 1.004 6 T HN -0.534 7.941 8.240 0.393 0.000 0.455 7 P HA 0.232 4.579 4.420 -0.122 0.000 0.255 7 P C -0.700 176.469 177.300 -0.219 0.000 1.427 7 P CA -0.018 62.948 63.100 -0.224 0.000 0.863 7 P CB 0.182 31.587 31.700 -0.492 0.000 1.444 8 D N -0.946 119.346 120.400 -0.181 0.000 2.172 8 D HA -0.276 4.260 4.640 -0.174 0.000 0.196 8 D C -0.123 176.091 176.300 -0.144 0.000 0.999 8 D CA 2.385 56.288 54.000 -0.162 0.000 0.856 8 D CB 0.295 41.015 40.800 -0.134 0.000 0.934 8 D HN 0.230 8.410 8.370 -0.138 0.106 0.453 9 A N -3.898 118.830 122.820 -0.152 0.000 1.749 9 A HA 0.059 4.325 4.320 -0.090 0.000 0.187 9 A C -0.979 176.548 177.584 -0.094 0.000 1.742 9 A CA 0.835 52.801 52.037 -0.119 0.000 1.133 9 A CB 1.042 19.958 19.000 -0.139 0.000 0.996 9 A HN 0.168 8.189 8.150 -0.174 0.024 0.585 10 T N -4.590 109.892 114.554 -0.121 0.000 2.669 10 T HA 0.260 4.577 4.350 -0.055 0.000 0.283 10 T C -0.098 174.554 174.700 -0.079 0.000 1.019 10 T CA -1.607 60.444 62.100 -0.082 0.000 1.039 10 T CB 1.999 70.824 68.868 -0.073 0.000 1.374 10 T HN -0.793 7.340 8.240 -0.178 0.000 0.523 11 S N -0.557 115.116 115.700 -0.046 0.000 2.317 11 S HA -0.137 4.342 4.470 0.015 0.000 0.212 11 S C -0.128 174.481 174.600 0.014 0.000 1.030 11 S CA 2.250 60.447 58.200 -0.006 0.000 0.970 11 S CB 0.390 63.586 63.200 -0.007 0.000 0.928 11 S HN -0.013 8.271 8.310 -0.044 0.000 0.451 12 Q N 0.882 120.681 119.800 -0.001 0.000 2.286 12 Q HA -0.030 4.413 4.340 0.058 -0.068 0.267 12 Q C -0.758 175.223 176.000 -0.032 0.000 1.028 12 Q CA 0.710 56.522 55.803 0.015 0.000 0.901 12 Q CB 0.145 28.889 28.738 0.011 0.000 1.183 12 Q HN -0.277 7.985 8.270 -0.014 0.000 0.392 13 T N 2.709 117.265 114.554 0.002 0.000 2.778 13 T HA 0.094 4.383 4.350 -0.101 0.000 0.293 13 T C -1.141 173.603 174.700 0.073 0.000 1.144 13 T CA -1.348 60.696 62.100 -0.094 0.000 1.010 13 T CB 2.357 70.897 68.868 -0.547 0.000 1.325 13 T HN -0.093 8.214 8.240 0.111 0.000 0.515 14 c N 0.825 119.452 118.600 0.044 0.000 2.910 14 c HA -0.174 4.439 4.570 0.072 0.000 0.282 14 c C -1.243 172.884 174.090 0.062 0.000 1.027 14 c CA -1.319 55.070 56.329 0.100 0.000 2.632 14 c CB -1.734 40.899 42.510 0.205 0.000 1.573 14 c HN 0.263 8.461 8.230 -0.053 0.000 0.443 15 P HA 0.047 4.599 4.420 0.026 -0.117 0.323 15 P C -1.093 176.225 177.300 0.029 0.000 1.319 15 P CA -0.412 62.702 63.100 0.024 0.000 0.741 15 P CB 0.595 32.301 31.700 0.010 0.000 1.545 16 D N -2.167 118.246 120.400 0.022 0.000 2.955 16 D HA -0.308 4.343 4.640 0.018 0.000 0.226 16 D C 0.010 176.327 176.300 0.028 0.000 1.178 16 D CA 1.454 55.467 54.000 0.022 0.000 0.808 16 D CB -0.580 40.232 40.800 0.020 0.000 1.099 16 D HN 0.363 8.743 8.370 0.017 0.000 0.421 17 G N -1.760 107.059 108.800 0.032 0.000 2.664 17 G HA2 -0.165 3.819 3.960 0.040 0.000 0.216 17 G HA3 -0.165 3.821 3.960 0.044 0.000 0.216 17 G C -0.064 174.855 174.900 0.031 0.000 1.243 17 G CA 0.325 45.448 45.100 0.037 0.000 0.859 17 G HN -0.227 8.047 8.290 0.030 0.033 0.574 18 Q N -2.436 117.381 119.800 0.028 0.000 2.393 18 Q HA -0.465 3.888 4.340 0.023 0.000 0.235 18 Q C -1.310 174.705 176.000 0.024 0.000 0.823 18 Q CA 1.248 57.065 55.803 0.023 0.000 1.284 18 Q CB -0.908 27.841 28.738 0.019 0.000 1.669 18 Q HN 0.362 8.650 8.270 0.029 0.000 0.597 19 D N -2.411 118.008 120.400 0.030 0.000 3.168 19 D HA 0.283 4.937 4.640 0.024 0.000 0.219 19 D C -0.812 175.509 176.300 0.036 0.000 1.310 19 D CA -0.066 53.952 54.000 0.030 0.000 1.348 19 D CB 1.284 42.104 40.800 0.033 0.000 0.925 19 D HN 0.015 8.361 8.370 0.035 0.046 0.185 20 I N -7.447 113.151 120.570 0.047 0.000 3.466 20 I HA 0.287 4.486 4.170 0.048 0.000 0.311 20 I C -1.838 174.323 176.117 0.075 0.000 1.155 20 I CA -2.428 58.905 61.300 0.055 0.000 0.959 20 I CB 3.321 41.350 38.000 0.049 0.000 1.332 20 I HN -0.349 7.892 8.210 0.053 0.000 0.483 21 c N 0.980 119.629 118.600 0.082 0.000 2.298 21 c HA 0.286 4.903 4.570 0.078 0.000 0.323 21 c C -2.055 172.118 174.090 0.137 0.000 1.284 21 c CA -0.574 55.807 56.329 0.087 0.000 1.577 21 c CB 0.153 42.703 42.510 0.067 0.000 2.249 21 c HN 0.063 8.231 8.230 0.075 0.108 0.497 22 Y N 8.777 129.072 120.300 -0.009 0.000 2.338 22 Y HA 0.902 5.603 4.550 -0.011 -0.158 0.333 22 Y C -2.563 173.313 175.900 -0.040 0.000 0.968 22 Y CA -3.095 54.994 58.100 -0.018 0.000 1.123 22 Y CB 3.064 41.514 38.460 -0.016 0.000 1.165 22 Y HN 0.032 8.366 8.280 0.090 0.000 0.452 23 T N 5.169 119.619 114.554 -0.174 0.000 2.971 23 T HA 0.355 4.306 4.350 -0.730 -0.039 0.304 23 T C -2.069 172.544 174.700 -0.143 0.000 1.038 23 T CA -1.360 60.517 62.100 -0.371 0.000 1.007 23 T CB 1.907 70.647 68.868 -0.213 0.000 1.055 23 T HN 0.769 9.067 8.240 0.097 0.000 0.451 24 K N 3.061 123.372 120.400 -0.149 0.000 2.555 24 K HA 0.904 5.333 4.320 0.020 -0.097 0.279 24 K C -1.444 175.177 176.600 0.034 0.000 0.986 24 K CA -1.120 55.191 56.287 0.039 0.000 0.880 24 K CB 3.970 36.616 32.500 0.242 0.000 1.474 24 K HN 0.295 8.660 8.250 -0.280 -0.282 0.433 25 T N -1.820 112.779 114.554 0.076 0.000 3.368 25 T HA 0.290 4.790 4.350 0.251 0.000 0.118 25 T C -1.409 173.509 174.700 0.364 0.000 0.788 25 T CA 0.174 62.378 62.100 0.172 0.000 0.733 25 T CB 1.786 70.627 68.868 -0.045 0.000 1.236 25 T HN 0.541 9.003 8.240 0.047 -0.193 0.259 26 W N -2.811 118.491 121.300 0.003 0.000 3.717 26 W HA -0.050 4.625 4.660 0.025 0.000 0.147 26 W C -0.875 175.661 176.519 0.029 0.000 1.015 26 W CA 0.556 57.911 57.345 0.017 0.000 1.410 26 W CB -0.233 29.236 29.460 0.015 0.000 0.559 26 W HN -0.409 7.809 8.180 -0.159 -0.134 0.931 27 c N 4.729 122.668 118.600 -1.102 0.000 2.590 27 c HA -0.077 4.106 4.570 -0.644 0.000 0.411 27 c C 1.428 175.321 174.090 -0.329 0.000 1.420 27 c CA 1.298 57.078 56.329 -0.916 0.000 1.643 27 c CB -0.340 41.396 42.510 -1.291 0.000 2.528 27 c HN 0.208 7.067 8.230 -2.286 0.000 0.606 28 D N 3.387 123.770 120.400 -0.029 0.000 2.097 28 D HA -0.252 4.384 4.640 -0.006 0.000 0.197 28 D C 0.946 177.252 176.300 0.010 0.000 0.984 28 D CA 2.764 56.796 54.000 0.055 0.000 0.826 28 D CB 0.635 41.534 40.800 0.166 0.000 0.973 28 D HN 0.349 8.808 8.370 0.150 0.000 0.460 29 G N -3.109 105.730 108.800 0.065 0.000 2.828 29 G HA2 -0.154 3.737 3.960 -0.115 0.000 0.226 29 G HA3 -0.154 3.807 3.960 0.002 0.000 0.226 29 G C -1.729 173.225 174.900 0.090 0.000 1.090 29 G CA 0.143 45.242 45.100 -0.002 0.000 1.035 29 G HN -0.089 8.246 8.290 0.116 0.024 0.578 30 F N -2.692 117.199 119.950 -0.099 0.000 2.838 30 F HA 0.527 5.027 4.527 -0.045 0.000 0.329 30 F C -0.704 175.067 175.800 -0.049 0.000 1.116 30 F CA -1.334 56.632 58.000 -0.056 0.000 1.155 30 F CB -1.442 37.537 39.000 -0.034 0.000 1.106 30 F HN -0.654 7.577 8.300 -0.114 0.000 0.538 31 c N -1.711 116.460 118.600 -0.715 0.000 2.563 31 c HA 0.426 4.692 4.570 -0.507 0.000 0.346 31 c C 0.621 174.546 174.090 -0.276 0.000 1.334 31 c CA 0.363 56.338 56.329 -0.590 0.000 1.938 31 c CB 1.168 43.230 42.510 -0.747 0.000 2.445 31 c HN 0.119 7.936 8.230 -0.687 0.000 0.541 32 S N -0.066 115.485 115.700 -0.250 0.000 2.598 32 S HA 0.114 4.532 4.470 -0.087 0.000 0.209 32 S C 0.084 174.633 174.600 -0.085 0.000 1.029 32 S CA -0.232 57.888 58.200 -0.134 0.000 1.172 32 S CB 0.448 63.571 63.200 -0.129 0.000 1.427 32 S HN -0.177 7.928 8.310 -0.342 0.000 0.418 33 S N 2.292 117.952 115.700 -0.067 0.000 2.571 33 S HA -0.249 4.197 4.470 -0.040 0.000 0.245 33 S C 0.115 174.716 174.600 0.002 0.000 0.976 33 S CA 2.051 60.233 58.200 -0.031 0.000 0.954 33 S CB -0.219 62.970 63.200 -0.018 0.000 0.756 33 S HN 0.309 8.572 8.310 -0.078 0.000 0.535 34 R N -0.331 120.181 120.500 0.020 0.000 2.437 34 R HA 0.192 4.563 4.340 0.051 0.000 0.257 34 R C -0.200 176.201 176.300 0.169 0.000 0.927 34 R CA -0.094 56.047 56.100 0.069 0.000 1.078 34 R CB 0.561 30.889 30.300 0.046 0.000 1.161 34 R HN -0.461 7.691 8.270 0.002 0.119 0.529 35 G N 0.234 109.103 108.800 0.114 0.000 2.560 35 G HA2 0.202 4.271 3.960 0.181 0.000 0.212 35 G HA3 0.202 4.197 3.960 0.057 0.000 0.212 35 G C -1.634 173.333 174.900 0.111 0.000 2.038 35 G CA 0.314 45.485 45.100 0.119 0.000 0.728 35 G HN 0.331 8.566 8.290 0.056 0.088 0.784 36 K N -2.509 117.905 120.400 0.023 0.000 3.010 36 K HA 0.285 4.629 4.320 0.040 0.000 0.205 36 K C -1.230 175.324 176.600 -0.076 0.000 1.704 36 K CA -0.083 56.203 56.287 -0.002 0.000 1.297 36 K CB 1.525 34.017 32.500 -0.014 0.000 2.032 36 K HN -0.266 7.975 8.250 -0.016 0.000 0.573 37 R N -4.404 116.021 120.500 -0.125 0.000 3.922 37 R HA -0.334 3.823 4.340 -0.306 0.000 0.447 37 R C -2.164 173.987 176.300 -0.249 0.000 1.035 37 R CA 0.906 56.852 56.100 -0.256 0.000 1.289 37 R CB -1.857 28.258 30.300 -0.308 0.000 1.906 37 R HN -0.091 8.123 8.270 -0.092 0.000 0.540 38 I N -4.684 115.800 120.570 -0.142 0.000 3.002 38 I HA 0.302 4.403 4.170 -0.116 0.000 0.310 38 I C -1.467 174.586 176.117 -0.106 0.000 1.087 38 I CA -2.865 58.363 61.300 -0.119 0.000 1.017 38 I CB 3.342 41.275 38.000 -0.111 0.000 1.226 38 I HN -0.412 7.606 8.210 -0.109 0.127 0.443 39 D N 0.904 121.224 120.400 -0.133 0.000 2.467 39 D HA 0.189 4.729 4.640 -0.166 0.000 0.245 39 D C -2.049 174.053 176.300 -0.331 0.000 1.038 39 D CA -1.726 52.163 54.000 -0.185 0.000 1.038 39 D CB 2.369 43.089 40.800 -0.132 0.000 1.278 39 D HN 0.024 8.302 8.370 -0.140 0.008 0.564 40 L N -6.361 114.608 121.223 -0.424 0.000 2.385 40 L HA 0.392 4.401 4.340 -0.551 0.000 0.273 40 L C -1.433 175.100 176.870 -0.560 0.000 0.990 40 L CA -1.297 53.192 54.840 -0.584 0.000 0.821 40 L CB 2.461 43.959 42.059 -0.934 0.000 1.279 40 L HN 0.015 8.037 8.230 -0.346 0.000 0.412 41 G N 0.009 108.451 108.800 -0.596 0.000 2.660 41 G HA2 0.158 3.986 3.960 -0.219 0.000 0.294 41 G HA3 0.158 3.636 3.960 -0.820 -0.010 0.294 41 G C -3.386 171.448 174.900 -0.111 0.000 1.369 41 G CA -0.533 44.329 45.100 -0.397 0.000 0.912 41 G HN 0.535 8.448 8.290 -0.629 0.000 0.479 42 c N 2.910 121.545 118.600 0.058 0.000 2.816 42 c HA 0.346 4.960 4.570 0.074 0.000 0.255 42 c C -0.751 173.412 174.090 0.120 0.000 1.141 42 c CA -1.356 55.022 56.329 0.082 0.000 1.554 42 c CB -1.307 41.244 42.510 0.068 0.000 1.778 42 c HN 0.190 8.490 8.230 0.117 0.000 0.429 43 A N 3.969 126.885 122.820 0.159 0.000 2.348 43 A HA -0.300 4.095 4.320 0.125 0.000 0.653 43 A C -1.601 176.045 177.584 0.103 0.000 0.215 43 A CA 0.705 52.815 52.037 0.120 0.000 0.165 43 A CB -0.376 18.665 19.000 0.070 0.000 3.786 43 A HN -0.052 8.197 8.150 0.166 0.000 0.522 44 A N 3.905 126.732 122.820 0.012 0.000 2.449 44 A HA 0.048 4.343 4.320 -0.042 0.000 0.238 44 A C -1.738 175.723 177.584 -0.206 0.000 1.009 44 A CA -0.056 51.916 52.037 -0.108 0.000 1.136 44 A CB 0.832 19.741 19.000 -0.152 0.000 1.152 44 A HN 0.418 8.571 8.150 0.005 0.000 0.469 45 T N -1.928 112.541 114.554 -0.141 0.000 0.593 45 T HA -0.175 4.127 4.350 -0.080 0.000 0.768 45 T C -1.017 173.557 174.700 -0.210 0.000 0.991 45 T CA 0.420 62.442 62.100 -0.130 0.000 4.047 45 T CB -0.313 68.498 68.868 -0.095 0.000 2.286 45 T HN -0.517 7.680 8.240 -0.073 0.000 0.395 46 c N 5.254 123.768 118.600 -0.144 0.000 2.203 46 c HA 0.197 4.625 4.570 -0.237 0.000 0.325 46 c C -1.716 172.331 174.090 -0.072 0.000 1.156 46 c CA -2.737 53.510 56.329 -0.137 0.000 1.597 46 c CB -0.942 41.539 42.510 -0.048 0.000 2.148 46 c HN 0.202 8.383 8.230 -0.083 0.000 0.472 47 P HA 0.066 4.466 4.420 -0.034 0.000 0.279 47 P C -1.168 176.120 177.300 -0.021 0.000 1.239 47 P CA -0.458 62.617 63.100 -0.041 0.000 0.789 47 P CB 0.838 32.512 31.700 -0.044 0.000 0.933 48 K N 2.943 123.337 120.400 -0.010 0.000 2.724 48 K HA 0.204 4.527 4.320 0.005 0.000 0.198 48 K C -1.138 175.463 176.600 0.002 0.000 1.099 48 K CA -0.402 55.885 56.287 0.000 0.000 1.025 48 K CB -1.009 31.493 32.500 0.004 0.000 1.509 48 K HN 0.276 8.520 8.250 -0.011 0.000 0.564 49 V N -0.585 119.330 119.914 0.001 0.000 3.112 49 V HA -0.019 4.104 4.120 0.005 0.000 0.233 49 V C 0.442 176.537 176.094 0.003 0.000 1.716 49 V CA 1.436 63.737 62.300 0.002 0.000 1.002 49 V CB 0.807 32.630 31.823 -0.001 0.000 0.998 49 V HN -0.243 7.948 8.190 0.001 0.000 0.423 50 K N 0.320 120.720 120.400 -0.000 0.000 2.044 50 K HA 0.140 4.461 4.320 0.001 0.000 0.204 50 K C -1.026 175.578 176.600 0.007 0.000 1.045 50 K CA 0.501 56.788 56.287 -0.000 0.000 0.951 50 K CB -0.984 31.512 32.500 -0.007 0.000 0.738 50 K HN 0.087 8.335 8.250 -0.004 0.000 0.443 51 P HA 0.107 4.542 4.420 0.025 0.000 0.274 51 P C -0.804 176.516 177.300 0.034 0.000 1.246 51 P CA -0.518 62.597 63.100 0.025 0.000 0.795 51 P CB 0.542 32.261 31.700 0.031 0.000 1.006 52 G N -0.765 108.065 108.800 0.049 0.000 2.848 52 G HA2 0.029 4.017 3.960 0.046 0.000 0.213 52 G HA3 0.029 4.023 3.960 0.057 0.000 0.213 52 G C -0.076 174.876 174.900 0.087 0.000 1.101 52 G CA -0.311 44.824 45.100 0.058 0.000 0.778 52 G HN 0.279 8.601 8.290 0.054 0.000 0.536 53 V N -2.614 117.367 119.914 0.110 0.000 3.611 53 V HA -0.035 4.197 4.120 0.186 0.000 0.296 53 V C -1.076 175.077 176.094 0.098 0.000 1.091 53 V CA -1.400 60.990 62.300 0.150 0.000 1.103 53 V CB 0.915 32.855 31.823 0.194 0.000 1.157 53 V HN -0.866 7.386 8.190 0.103 0.000 0.471 54 D N -1.603 118.846 120.400 0.083 0.000 2.232 54 D HA -0.008 4.652 4.640 0.033 0.000 0.242 54 D C -1.935 174.396 176.300 0.051 0.000 1.093 54 D CA -0.418 53.604 54.000 0.036 0.000 0.845 54 D CB 0.143 40.935 40.800 -0.012 0.000 1.124 54 D HN 0.045 8.473 8.370 0.096 0.000 0.467 55 I N 0.729 121.332 120.570 0.055 0.000 2.497 55 I HA 0.358 4.756 4.170 0.114 -0.160 0.284 55 I C -1.608 174.551 176.117 0.071 0.000 1.060 55 I CA -0.958 60.401 61.300 0.097 0.000 1.071 55 I CB 2.726 40.799 38.000 0.123 0.000 1.216 55 I HN 0.313 8.547 8.210 0.041 0.000 0.442 56 K N 5.977 126.420 120.400 0.071 0.000 2.185 56 K HA 0.615 4.960 4.320 0.041 0.000 0.269 56 K C -2.071 174.590 176.600 0.103 0.000 0.987 56 K CA -1.477 54.842 56.287 0.054 0.000 0.865 56 K CB 1.982 34.487 32.500 0.010 0.000 1.090 56 K HN 0.490 8.788 8.250 0.080 0.000 0.450 57 c N 2.239 120.890 118.600 0.085 0.000 2.797 57 c HA 0.966 5.863 4.570 0.122 -0.253 0.306 57 c C -0.597 173.534 174.090 0.069 0.000 1.207 57 c CA -0.848 55.537 56.329 0.094 0.000 1.507 57 c CB 2.420 44.975 42.510 0.075 0.000 2.028 57 c HN 0.423 8.691 8.230 0.064 0.000 0.475 58 c N 4.743 123.383 118.600 0.068 0.000 2.705 58 c HA 0.405 5.004 4.570 0.049 0.000 0.369 58 c C -1.334 172.786 174.090 0.050 0.000 1.069 58 c CA -2.299 54.063 56.329 0.056 0.000 1.260 58 c CB 1.357 43.903 42.510 0.061 0.000 1.764 58 c HN 0.794 9.072 8.230 0.080 0.000 0.469 59 S N 5.867 121.592 115.700 0.040 0.000 2.455 59 S HA 0.040 4.533 4.470 0.039 0.000 0.278 59 S C -0.083 174.536 174.600 0.032 0.000 1.216 59 S CA 0.898 59.119 58.200 0.035 0.000 1.055 59 S CB 0.231 63.447 63.200 0.027 0.000 0.939 59 S HN 0.262 8.593 8.310 0.036 0.000 0.494 60 T N 5.995 120.569 114.554 0.032 0.000 2.485 60 T HA 0.018 4.382 4.350 0.024 0.000 0.216 60 T C -2.322 172.396 174.700 0.029 0.000 1.782 60 T CA 0.817 62.934 62.100 0.028 0.000 0.957 60 T CB 0.421 69.306 68.868 0.029 0.000 2.269 60 T HN -0.168 8.093 8.240 0.035 0.000 0.383 61 D N -2.752 117.666 120.400 0.030 0.000 2.846 61 D HA 0.200 4.859 4.640 0.031 0.000 0.200 61 D C -0.891 175.429 176.300 0.034 0.000 1.421 61 D CA 1.260 55.277 54.000 0.029 0.000 1.400 61 D CB 2.369 43.181 40.800 0.021 0.000 1.461 61 D HN -0.041 8.347 8.370 0.031 0.000 0.352 62 N N -2.850 115.869 118.700 0.031 0.000 2.159 62 N HA 0.218 5.072 4.740 0.042 -0.089 0.217 62 N C -0.506 175.028 175.510 0.040 0.000 1.223 62 N CA -0.637 52.433 53.050 0.034 0.000 0.896 62 N CB 1.798 40.299 38.487 0.023 0.000 1.064 62 N HN 0.017 8.412 8.380 0.026 0.000 0.518 63 c N -2.450 116.174 118.600 0.040 0.000 0.168 63 c HA -0.395 4.200 4.570 0.043 0.000 0.017 63 c C -1.138 172.975 174.090 0.039 0.000 0.171 63 c CA 1.851 58.208 56.329 0.046 0.000 0.499 63 c CB -1.122 41.426 42.510 0.063 0.000 3.212 63 c HN 0.135 8.386 8.230 0.036 0.000 1.118 64 N N 2.302 121.034 118.700 0.054 0.000 2.362 64 N HA 0.368 5.112 4.740 0.007 0.000 0.299 64 N C -2.145 173.395 175.510 0.050 0.000 1.170 64 N CA -2.373 50.695 53.050 0.030 0.000 0.825 64 N CB 0.181 38.676 38.487 0.012 0.000 1.299 64 N HN 0.169 8.597 8.380 0.080 0.000 0.502 65 P HA 0.209 4.653 4.420 0.039 0.000 0.228 65 P C -2.006 175.337 177.300 0.071 0.000 1.748 65 P CA -0.489 62.623 63.100 0.020 0.000 0.909 65 P CB -2.179 29.503 31.700 -0.030 0.000 1.882 66 F N 1.590 121.543 119.950 0.006 0.000 2.074 66 F HA -0.027 4.506 4.527 0.010 0.000 0.293 66 F C -1.436 174.374 175.800 0.017 0.000 1.116 66 F CA 1.092 59.098 58.000 0.010 0.000 1.212 66 F CB -1.835 37.171 39.000 0.009 0.000 0.998 66 F HN -0.195 8.245 8.300 0.215 -0.011 0.471 67 P HA 0.135 4.611 4.420 0.093 0.000 0.260 67 P C -1.288 176.099 177.300 0.144 0.000 1.651 67 P CA -0.583 62.592 63.100 0.125 0.000 1.139 67 P CB -1.518 30.217 31.700 0.057 0.000 1.756 68 T N 0.428 115.086 114.554 0.173 0.000 2.892 68 T HA 0.253 4.742 4.350 0.233 0.000 0.280 68 T C -0.131 174.742 174.700 0.289 0.000 1.004 68 T CA -1.620 60.611 62.100 0.218 0.000 0.950 68 T CB 2.438 71.408 68.868 0.170 0.000 1.309 68 T HN 0.172 8.479 8.240 0.188 0.047 0.592 69 W N -1.718 119.627 121.300 0.075 0.000 3.728 69 W HA 0.434 5.113 4.660 0.032 0.000 0.210 69 W C -0.826 175.729 176.519 0.061 0.000 1.105 69 W CA 0.353 57.732 57.345 0.056 0.000 1.561 69 W CB 0.458 29.949 29.460 0.052 0.000 0.718 69 W HN 0.579 9.030 8.180 0.452 0.000 0.847 70 K N -0.850 118.958 120.400 -0.987 0.000 2.424 70 K HA 0.197 4.076 4.320 -0.734 0.000 0.198 70 K C 0.371 176.728 176.600 -0.406 0.000 1.190 70 K CA 0.642 56.354 56.287 -0.959 0.000 0.935 70 K CB 1.318 32.863 32.500 -1.593 0.000 1.087 70 K HN 0.066 7.701 8.250 -1.025 0.000 0.524 71 R N -2.704 117.686 120.500 -0.184 0.000 3.326 71 R HA 0.254 4.556 4.340 -0.063 0.000 0.149 71 R C -1.184 175.191 176.300 0.124 0.000 0.820 71 R CA 0.278 56.367 56.100 -0.017 0.000 0.573 71 R CB 1.655 31.925 30.300 -0.050 0.000 1.019 71 R HN -0.478 7.734 8.270 -0.096 0.000 0.362 72 K N -2.670 117.843 120.400 0.188 0.000 2.517 72 K HA 0.167 4.546 4.320 0.098 0.000 0.210 72 K C -1.001 175.660 176.600 0.101 0.000 1.166 72 K CA -0.463 55.894 56.287 0.116 0.000 1.030 72 K CB 0.771 33.297 32.500 0.043 0.000 0.974 72 K HN 0.111 8.470 8.250 0.181 0.000 0.585 73 H N 0.000 119.084 119.070 0.024 0.000 2.539 73 H HA 0.000 4.566 4.556 0.017 0.000 0.296 73 H CA 0.000 56.068 56.048 0.034 0.000 1.023 73 H CB 0.000 29.786 29.762 0.039 0.000 1.292 73 H HN 0.000 8.604 8.280 0.540 0.000 0.496