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 1rjt_2_A DATA FIRST_RESID 1 DATA SEQUENCE FPMFKRGRcL cIGPGVKAVK VADIEKASIM YPSNNcDKIE VIITLKENKG DATA SEQUENCE QRcLNPKSKQ ARLIIKKVER KNF 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 F HA 0.000 4.547 4.527 0.033 0.000 0.000 1 F C 0.000 175.826 175.800 0.043 0.000 0.000 1 F CA 0.000 58.019 58.000 0.032 0.000 0.000 1 F CB 0.000 39.018 39.000 0.030 0.000 0.000 2 P HA 0.062 4.543 4.420 0.101 0.000 0.266 2 P C -1.005 176.400 177.300 0.175 0.000 1.215 2 P CA -0.187 62.999 63.100 0.143 0.000 0.763 2 P CB 0.254 32.023 31.700 0.115 0.000 0.806 3 M N 3.270 122.948 119.600 0.130 0.000 2.327 3 M HA -0.044 4.527 4.480 0.152 0.000 0.353 3 M C 1.035 177.420 176.300 0.142 0.000 1.539 3 M CA -0.697 54.681 55.300 0.130 0.000 1.039 3 M CB -0.139 32.510 32.600 0.081 0.000 1.967 3 M HN 0.116 8.467 8.290 0.102 0.000 0.459 4 F N 8.598 128.566 119.950 0.031 0.000 2.662 4 F HA -0.145 4.399 4.527 0.028 0.000 0.365 4 F C -1.187 174.623 175.800 0.017 0.000 1.222 4 F CA 0.640 58.654 58.000 0.024 0.000 1.315 4 F CB -0.983 38.027 39.000 0.018 0.000 1.711 4 F HN 0.256 8.735 8.300 0.299 0.000 0.651 5 K N 1.237 121.583 120.400 -0.091 0.000 2.797 5 K HA 0.180 4.437 4.320 -0.105 0.000 0.234 5 K C -0.665 175.860 176.600 -0.124 0.000 1.805 5 K CA 0.393 56.627 56.287 -0.088 0.000 1.052 5 K CB 1.966 34.463 32.500 -0.005 0.000 2.129 5 K HN 0.103 8.232 8.250 -0.076 0.075 0.412 6 R N 0.714 121.171 120.500 -0.072 0.000 2.407 6 R HA 0.343 4.630 4.340 -0.088 0.000 0.298 6 R C -0.234 176.038 176.300 -0.045 0.000 1.166 6 R CA -0.854 55.207 56.100 -0.064 0.000 1.006 6 R CB -0.437 29.841 30.300 -0.037 0.000 1.145 6 R HN -0.187 8.060 8.270 -0.039 0.000 0.538 7 G N 2.462 111.226 108.800 -0.060 0.000 2.728 7 G HA2 0.273 4.227 3.960 -0.010 0.000 0.223 7 G HA3 0.273 4.214 3.960 -0.032 0.000 0.223 7 G C -0.018 174.871 174.900 -0.019 0.000 1.379 7 G CA 0.438 45.520 45.100 -0.029 0.000 0.870 7 G HN -0.163 8.202 8.290 -0.092 -0.130 0.591 8 R N -0.096 120.390 120.500 -0.024 0.000 2.362 8 R HA 0.230 4.567 4.340 -0.006 0.000 0.227 8 R C -0.163 176.130 176.300 -0.011 0.000 0.905 8 R CA -0.336 55.757 56.100 -0.011 0.000 1.067 8 R CB 0.677 30.973 30.300 -0.007 0.000 1.078 8 R HN -0.027 8.589 8.270 -0.040 -0.370 0.516 9 c N -2.871 115.717 118.600 -0.020 0.000 2.470 9 c HA 0.270 4.836 4.570 -0.006 0.000 0.311 9 c C -1.894 172.187 174.090 -0.014 0.000 1.387 9 c CA -2.419 53.901 56.329 -0.015 0.000 1.783 9 c CB -1.847 40.650 42.510 -0.021 0.000 2.416 9 c HN 0.071 8.221 8.230 -0.030 0.062 0.558 10 L N -1.533 119.683 121.223 -0.012 0.000 2.614 10 L HA 0.283 4.618 4.340 -0.010 0.000 0.264 10 L C -0.951 175.915 176.870 -0.006 0.000 0.940 10 L CA 0.391 55.225 54.840 -0.010 0.000 0.903 10 L CB 1.686 43.738 42.059 -0.012 0.000 1.306 10 L HN -0.740 7.406 8.230 -0.010 0.078 0.410 11 c N 6.432 125.029 118.600 -0.005 0.000 3.162 11 c HA 0.188 4.757 4.570 -0.002 0.000 0.253 11 c C -0.237 173.851 174.090 -0.004 0.000 1.906 11 c CA -0.427 55.900 56.329 -0.003 0.000 1.580 11 c CB 0.613 43.122 42.510 -0.003 0.000 1.529 11 c HN 0.525 8.751 8.230 -0.006 0.000 0.769 12 I N -1.218 119.349 120.570 -0.005 0.000 8.455 12 I HA -0.485 3.682 4.170 -0.005 0.000 0.126 12 I C -0.709 175.406 176.117 -0.003 0.000 1.855 12 I CA 0.257 61.554 61.300 -0.004 0.000 2.041 12 I CB -0.540 37.458 38.000 -0.004 0.000 3.831 12 I HN -0.069 8.138 8.210 -0.005 0.000 0.170 13 G N 5.360 114.158 108.800 -0.003 0.000 4.455 13 G HA2 -0.133 3.826 3.960 -0.002 0.000 0.182 13 G HA3 -0.133 3.826 3.960 -0.002 0.000 0.182 13 G C -1.117 173.781 174.900 -0.003 0.000 1.631 13 G CA 0.218 45.316 45.100 -0.002 0.000 0.878 13 G HN 0.246 8.533 8.290 -0.004 0.000 0.295 14 P HA 0.230 4.648 4.420 -0.002 0.000 0.243 14 P C -0.776 176.521 177.300 -0.005 0.000 1.668 14 P CA -1.140 61.958 63.100 -0.003 0.000 0.898 14 P CB -1.407 30.291 31.700 -0.003 0.000 1.637 15 G N 1.732 110.529 108.800 -0.005 0.000 3.197 15 G HA2 -0.062 3.894 3.960 -0.007 0.000 0.257 15 G HA3 -0.062 3.895 3.960 -0.006 0.000 0.257 15 G C -0.964 173.933 174.900 -0.006 0.000 0.835 15 G CA -0.305 44.791 45.100 -0.006 0.000 2.001 15 G HN -0.175 7.999 8.290 -0.004 0.113 0.625 16 V N -3.507 116.403 119.914 -0.005 0.000 3.770 16 V HA 0.462 4.579 4.120 -0.004 0.000 0.288 16 V C -1.518 174.573 176.094 -0.006 0.000 1.291 16 V CA -2.834 59.463 62.300 -0.005 0.000 0.948 16 V CB 2.462 34.283 31.823 -0.003 0.000 1.269 16 V HN -0.170 7.961 8.190 -0.006 0.055 0.469 17 K N 0.542 120.939 120.400 -0.005 0.000 2.530 17 K HA 0.091 4.559 4.320 -0.006 -0.153 0.338 17 K C -2.014 174.584 176.600 -0.004 0.000 1.340 17 K CA 0.143 56.427 56.287 -0.005 0.000 1.096 17 K CB -0.030 32.467 32.500 -0.006 0.000 1.398 17 K HN -0.053 8.195 8.250 -0.004 0.000 0.503 18 A N 4.007 126.825 122.820 -0.003 0.000 3.963 18 A HA 0.427 4.745 4.320 -0.002 0.000 0.283 18 A C -1.457 176.127 177.584 -0.001 0.000 1.085 18 A CA -0.326 51.710 52.037 -0.002 0.000 0.591 18 A CB 1.380 20.379 19.000 -0.001 0.000 1.632 18 A HN 0.580 9.084 8.150 -0.004 -0.357 0.761 19 V N -5.323 114.591 119.914 0.000 0.000 1.880 19 V HA -0.369 3.752 4.120 0.002 0.000 0.263 19 V C -1.352 174.743 176.094 0.002 0.000 0.812 19 V CA 0.575 62.876 62.300 0.002 0.000 2.918 19 V CB -0.117 31.707 31.823 0.003 0.000 1.136 19 V HN 0.039 8.230 8.190 0.000 0.000 0.243 20 K N 1.834 122.236 120.400 0.004 0.000 2.268 20 K HA 0.268 4.590 4.320 0.004 0.000 0.276 20 K C -0.196 176.407 176.600 0.005 0.000 1.080 20 K CA -0.945 55.344 56.287 0.005 0.000 0.910 20 K CB -0.286 32.218 32.500 0.007 0.000 1.163 20 K HN 0.071 8.324 8.250 0.005 0.000 0.465 21 V N 1.189 121.105 119.914 0.003 0.000 3.394 21 V HA 0.169 4.491 4.120 -0.000 -0.202 0.340 21 V C -0.802 175.294 176.094 0.004 0.000 1.174 21 V CA -0.252 62.049 62.300 0.001 0.000 1.368 21 V CB -2.246 29.575 31.823 -0.003 0.000 1.111 21 V HN 0.711 8.902 8.190 0.002 0.000 0.420 22 A N 0.314 123.139 122.820 0.009 0.000 1.660 22 A HA 0.203 4.533 4.320 0.016 0.000 0.204 22 A C 0.491 178.089 177.584 0.024 0.000 1.880 22 A CA 1.454 53.501 52.037 0.016 0.000 1.437 22 A CB 0.927 19.936 19.000 0.016 0.000 1.444 22 A HN 0.184 8.183 8.150 0.009 0.157 0.360 23 D N -0.632 119.779 120.400 0.019 0.000 2.075 23 D HA -0.097 4.558 4.640 0.026 0.000 0.196 23 D C 0.423 176.738 176.300 0.024 0.000 0.985 23 D CA 3.748 57.761 54.000 0.022 0.000 0.834 23 D CB 1.033 41.842 40.800 0.015 0.000 0.987 23 D HN -0.450 7.929 8.370 0.015 0.000 0.452 24 I N -8.432 112.148 120.570 0.017 0.000 2.913 24 I HA 0.260 4.442 4.170 0.021 0.000 0.302 24 I C -1.720 174.403 176.117 0.009 0.000 1.246 24 I CA -2.655 58.654 61.300 0.016 0.000 1.010 24 I CB 3.370 41.379 38.000 0.015 0.000 1.259 24 I HN -0.346 7.872 8.210 0.013 0.000 0.434 25 E N 1.968 122.171 120.200 0.005 0.000 2.484 25 E HA -0.435 4.080 4.350 -0.004 -0.168 0.181 25 E C -2.139 174.458 176.600 -0.006 0.000 1.458 25 E CA 0.816 57.215 56.400 -0.002 0.000 0.667 25 E CB -1.243 28.455 29.700 -0.002 0.000 1.125 25 E HN 0.264 8.577 8.360 0.008 0.052 0.384 26 K N -0.366 120.027 120.400 -0.011 0.000 2.656 26 K HA 0.328 4.632 4.320 -0.026 0.000 0.253 26 K C -2.140 174.433 176.600 -0.046 0.000 1.002 26 K CA -1.819 54.453 56.287 -0.024 0.000 0.880 26 K CB 1.793 34.284 32.500 -0.014 0.000 1.232 26 K HN -0.348 7.897 8.250 -0.009 0.000 0.456 27 A N 5.124 127.911 122.820 -0.056 0.000 2.309 27 A HA 0.245 4.679 4.320 -0.060 -0.150 0.290 27 A C -0.819 176.698 177.584 -0.112 0.000 1.206 27 A CA -0.668 51.327 52.037 -0.070 0.000 0.850 27 A CB 0.731 19.697 19.000 -0.057 0.000 1.118 27 A HN 0.348 8.468 8.150 -0.049 0.000 0.523 28 S N 3.213 118.828 115.700 -0.142 0.000 2.078 28 S HA 0.283 4.613 4.470 -0.234 0.000 0.168 28 S C -1.301 173.205 174.600 -0.156 0.000 1.542 28 S CA -0.024 58.039 58.200 -0.228 0.000 1.223 28 S CB -0.333 62.616 63.200 -0.418 0.000 1.152 28 S HN 0.306 8.550 8.310 -0.109 0.000 0.452 29 I N 1.148 121.653 120.570 -0.108 0.000 3.021 29 I HA 0.252 4.399 4.170 -0.038 0.000 0.305 29 I C -2.242 173.791 176.117 -0.140 0.000 1.434 29 I CA -0.658 60.606 61.300 -0.060 0.000 0.969 29 I CB 2.683 40.702 38.000 0.032 0.000 1.328 29 I HN -0.744 7.399 8.210 -0.113 0.000 0.486 30 M N 2.006 121.430 119.600 -0.293 0.000 2.297 30 M HA 0.459 4.978 4.480 -0.213 -0.166 0.241 30 M C -1.980 173.911 176.300 -0.682 0.000 1.106 30 M CA -0.670 54.393 55.300 -0.394 0.000 0.809 30 M CB 1.155 33.534 32.600 -0.367 0.000 2.236 30 M HN 0.020 8.094 8.290 -0.359 0.000 0.362 31 Y N -0.068 120.216 120.300 -0.026 0.000 2.581 31 Y HA 0.441 4.980 4.550 -0.018 0.000 0.337 31 Y C -1.330 174.558 175.900 -0.021 0.000 1.108 31 Y CA -1.533 56.555 58.100 -0.020 0.000 1.033 31 Y CB 3.194 41.644 38.460 -0.017 0.000 1.318 31 Y HN -0.248 8.019 8.280 -0.023 0.000 0.459 32 P HA -0.200 4.291 4.420 0.038 -0.048 0.261 32 P C 0.204 177.533 177.300 0.048 0.000 1.288 32 P CA 1.056 64.195 63.100 0.067 0.000 0.751 32 P CB -1.200 30.530 31.700 0.051 0.000 1.103 33 S N -1.215 114.527 115.700 0.071 0.000 3.270 33 S HA -0.451 4.051 4.470 0.054 0.000 0.293 33 S C -1.273 173.340 174.600 0.022 0.000 1.278 33 S CA 0.887 59.113 58.200 0.043 0.000 1.038 33 S CB -0.804 62.408 63.200 0.019 0.000 1.218 33 S HN 0.393 8.623 8.310 0.113 0.148 0.659 34 N N -4.480 114.236 118.700 0.026 0.000 2.740 34 N HA -0.230 4.511 4.740 0.002 0.000 0.248 34 N C -1.404 174.102 175.510 -0.007 0.000 1.062 34 N CA 1.800 54.849 53.050 -0.001 0.000 0.704 34 N CB -1.318 37.154 38.487 -0.026 0.000 0.968 34 N HN 0.057 8.391 8.380 0.059 0.081 0.547 35 N N -3.908 114.785 118.700 -0.013 0.000 2.162 35 N HA -0.021 4.694 4.740 -0.042 0.000 0.232 35 N C -2.410 173.062 175.510 -0.064 0.000 1.361 35 N CA 0.291 53.316 53.050 -0.041 0.000 0.786 35 N CB 1.556 40.019 38.487 -0.039 0.000 1.290 35 N HN -0.148 8.114 8.380 -0.003 0.116 0.505 36 c N -3.326 115.252 118.600 -0.037 0.000 3.276 36 c HA 0.221 4.751 4.570 -0.066 0.000 0.370 36 c C -1.447 172.633 174.090 -0.017 0.000 1.624 36 c CA -1.069 55.237 56.329 -0.039 0.000 1.179 36 c CB 2.937 45.430 42.510 -0.028 0.000 1.909 36 c HN -0.281 7.940 8.230 -0.016 0.000 0.434 37 D N -1.063 119.328 120.400 -0.015 0.000 2.433 37 D HA 0.029 4.673 4.640 0.006 0.000 0.211 37 D C -0.709 175.591 176.300 0.000 0.000 1.114 37 D CA 0.410 54.408 54.000 -0.003 0.000 0.837 37 D CB 0.107 40.902 40.800 -0.008 0.000 0.984 37 D HN 0.315 8.670 8.370 -0.025 0.000 0.505 38 K N -1.118 119.280 120.400 -0.003 0.000 2.098 38 K HA 0.128 4.443 4.320 -0.010 0.000 0.244 38 K C -1.375 175.225 176.600 0.000 0.000 1.014 38 K CA -1.206 55.077 56.287 -0.006 0.000 0.917 38 K CB 1.620 34.113 32.500 -0.011 0.000 1.072 38 K HN -0.588 7.592 8.250 -0.007 0.066 0.477 39 I N -4.100 116.461 120.570 -0.015 0.000 2.359 39 I HA 0.283 4.433 4.170 -0.001 0.020 0.284 39 I C -1.980 174.119 176.117 -0.031 0.000 1.018 39 I CA -1.726 59.558 61.300 -0.028 0.000 1.173 39 I CB 0.213 38.170 38.000 -0.071 0.000 1.326 39 I HN -0.057 8.140 8.210 -0.021 0.000 0.462 40 E N 6.569 126.764 120.200 -0.009 0.000 2.318 40 E HA 0.099 4.440 4.350 -0.016 0.000 0.265 40 E C -1.446 175.142 176.600 -0.020 0.000 1.069 40 E CA -1.899 54.496 56.400 -0.008 0.000 0.893 40 E CB 2.504 32.210 29.700 0.010 0.000 1.076 40 E HN 0.360 8.647 8.360 0.016 0.083 0.414 41 V N 1.654 121.554 119.914 -0.022 0.000 2.735 41 V HA 0.214 4.309 4.120 -0.042 0.000 0.310 41 V C -1.852 174.229 176.094 -0.022 0.000 1.061 41 V CA -1.222 61.058 62.300 -0.033 0.000 0.913 41 V CB 3.502 35.298 31.823 -0.044 0.000 1.005 41 V HN 0.272 8.451 8.190 -0.018 0.000 0.428 42 I N 6.722 127.276 120.570 -0.026 0.000 2.371 42 I HA 0.184 4.349 4.170 -0.009 0.000 0.282 42 I C -1.235 174.866 176.117 -0.026 0.000 1.031 42 I CA -0.580 60.710 61.300 -0.017 0.000 1.180 42 I CB -0.210 37.787 38.000 -0.006 0.000 1.336 42 I HN 0.336 8.523 8.210 -0.039 0.000 0.467 43 I N 4.384 124.943 120.570 -0.018 0.000 2.982 43 I HA 0.471 4.627 4.170 -0.023 0.000 0.312 43 I C -0.620 175.494 176.117 -0.005 0.000 1.041 43 I CA -2.342 58.948 61.300 -0.017 0.000 1.053 43 I CB 3.105 41.094 38.000 -0.018 0.000 1.248 43 I HN 0.740 8.829 8.210 -0.014 0.113 0.471 44 T N -2.629 111.925 114.554 -0.000 0.000 2.940 44 T HA 0.298 4.763 4.350 0.006 -0.111 0.288 44 T C -1.140 173.561 174.700 0.003 0.000 1.045 44 T CA -2.614 59.489 62.100 0.006 0.000 1.018 44 T CB 2.448 71.325 68.868 0.014 0.000 1.151 44 T HN 0.030 8.268 8.240 -0.003 0.000 0.529 45 L N -5.186 116.039 121.223 0.004 0.000 2.529 45 L HA 0.591 4.934 4.340 0.004 0.000 0.260 45 L C -1.520 175.353 176.870 0.005 0.000 0.997 45 L CA -0.887 53.956 54.840 0.004 0.000 0.885 45 L CB 1.450 43.510 42.059 0.001 0.000 1.185 45 L HN -0.304 7.929 8.230 0.005 0.000 0.442 46 K N 6.536 126.941 120.400 0.007 0.000 2.502 46 K HA -0.011 4.314 4.320 0.008 0.000 0.244 46 K C -0.904 175.700 176.600 0.006 0.000 1.249 46 K CA -0.747 55.544 56.287 0.008 0.000 1.193 46 K CB -1.894 30.613 32.500 0.011 0.000 1.674 46 K HN 0.535 8.790 8.250 0.008 0.000 0.302 47 E N 3.047 123.250 120.200 0.005 0.000 2.068 47 E HA -0.075 4.278 4.350 0.004 0.000 0.201 47 E C 0.155 176.757 176.600 0.003 0.000 0.947 47 E CA 1.914 58.316 56.400 0.004 0.000 0.909 47 E CB 0.803 30.505 29.700 0.002 0.000 1.015 47 E HN 0.142 8.423 8.360 0.004 0.082 0.484 48 N N -3.559 115.143 118.700 0.003 0.000 2.184 48 N HA 0.094 4.836 4.740 0.003 0.000 0.234 48 N C -0.573 174.939 175.510 0.003 0.000 1.282 48 N CA 0.136 53.188 53.050 0.003 0.000 0.877 48 N CB 0.572 39.061 38.487 0.002 0.000 1.184 48 N HN 0.236 8.618 8.380 0.003 0.000 0.510 49 K N 0.367 120.769 120.400 0.003 0.000 2.401 49 K HA 0.322 4.644 4.320 0.003 0.000 0.255 49 K C -0.019 176.584 176.600 0.005 0.000 1.062 49 K CA -1.249 55.040 56.287 0.003 0.000 0.999 49 K CB 2.022 34.523 32.500 0.002 0.000 1.415 49 K HN -0.632 7.554 8.250 0.003 0.066 0.576 50 G N -3.359 105.444 108.800 0.005 0.000 2.613 50 G HA2 0.150 4.115 3.960 0.008 0.000 0.208 50 G HA3 0.150 4.114 3.960 0.007 0.000 0.208 50 G C -1.900 173.004 174.900 0.007 0.000 1.318 50 G CA 0.843 45.948 45.100 0.007 0.000 0.559 50 G HN 0.236 8.529 8.290 0.004 0.000 1.015 51 Q N -1.853 117.950 119.800 0.005 0.000 2.433 51 Q HA 0.358 4.812 4.340 0.006 -0.110 0.279 51 Q C -1.493 174.508 176.000 0.001 0.000 1.105 51 Q CA -1.666 54.139 55.803 0.005 0.000 0.815 51 Q CB 3.267 32.008 28.738 0.005 0.000 1.403 51 Q HN -0.686 7.586 8.270 0.004 0.000 0.435 52 R N -0.082 120.418 120.500 -0.001 0.000 2.718 52 R HA 0.368 4.705 4.340 -0.004 0.000 0.266 52 R C -1.788 174.508 176.300 -0.007 0.000 1.776 52 R CA -0.398 55.699 56.100 -0.005 0.000 1.567 52 R CB 2.726 33.022 30.300 -0.007 0.000 1.336 52 R HN 0.622 8.840 8.270 0.000 0.052 0.619 53 c N 0.318 118.915 118.600 -0.005 0.000 2.265 53 c HA 1.113 5.927 4.570 -0.009 -0.250 0.332 53 c C -0.405 173.680 174.090 -0.008 0.000 1.248 53 c CA -2.055 54.270 56.329 -0.006 0.000 1.727 53 c CB -0.801 41.707 42.510 -0.002 0.000 2.348 53 c HN 0.490 8.719 8.230 -0.003 0.000 0.519 54 L N 3.545 124.761 121.223 -0.012 0.000 3.260 54 L HA 0.318 4.652 4.340 -0.010 0.000 0.171 54 L C -1.677 175.185 176.870 -0.013 0.000 1.315 54 L CA 0.841 55.673 54.840 -0.012 0.000 0.886 54 L CB 1.559 43.609 42.059 -0.015 0.000 1.431 54 L HN -0.379 7.958 8.230 -0.014 -0.115 0.583 55 N N -0.981 117.709 118.700 -0.017 0.000 2.423 55 N HA 0.048 4.903 4.740 -0.016 -0.124 0.275 55 N C -1.466 174.035 175.510 -0.016 0.000 1.283 55 N CA -1.470 51.569 53.050 -0.018 0.000 0.932 55 N CB -0.486 37.987 38.487 -0.022 0.000 1.185 55 N HN -0.035 8.334 8.380 -0.019 0.000 0.483 56 P HA 0.238 4.650 4.420 -0.014 0.000 0.232 56 P C -0.368 176.924 177.300 -0.013 0.000 1.170 56 P CA 0.886 63.978 63.100 -0.013 0.000 0.824 56 P CB 0.959 32.652 31.700 -0.011 0.000 0.896 57 K N -3.407 116.985 120.400 -0.013 0.000 2.971 57 K HA 0.122 4.434 4.320 -0.014 0.000 0.223 57 K C -0.263 176.328 176.600 -0.014 0.000 1.864 57 K CA 0.182 56.461 56.287 -0.013 0.000 1.245 57 K CB 1.027 33.520 32.500 -0.011 0.000 2.182 57 K HN -0.274 7.968 8.250 -0.013 0.000 0.504 58 S N 2.100 117.792 115.700 -0.013 0.000 2.580 58 S HA 0.014 4.475 4.470 -0.014 0.000 0.274 58 S C -1.345 173.245 174.600 -0.016 0.000 1.329 58 S CA 0.183 58.375 58.200 -0.014 0.000 1.036 58 S CB 0.736 63.929 63.200 -0.012 0.000 0.919 58 S HN -0.158 8.145 8.310 -0.012 0.000 0.515 59 K N 2.017 122.406 120.400 -0.018 0.000 2.690 59 K HA 0.260 4.567 4.320 -0.020 0.000 0.243 59 K C 0.197 176.785 176.600 -0.021 0.000 0.982 59 K CA -0.685 55.589 56.287 -0.021 0.000 0.955 59 K CB 1.334 33.818 32.500 -0.026 0.000 1.185 59 K HN 0.077 8.317 8.250 -0.017 0.000 0.467 60 Q N 3.953 123.741 119.800 -0.019 0.000 2.435 60 Q HA -0.152 4.178 4.340 -0.017 0.000 0.207 60 Q C 1.384 177.371 176.000 -0.021 0.000 0.956 60 Q CA 2.363 58.156 55.803 -0.018 0.000 0.917 60 Q CB -0.816 27.913 28.738 -0.015 0.000 0.997 60 Q HN 0.781 9.040 8.270 -0.017 0.000 0.497 61 A N 0.088 122.893 122.820 -0.026 0.000 2.121 61 A HA -0.114 4.188 4.320 -0.030 0.000 0.218 61 A C 0.764 178.326 177.584 -0.036 0.000 1.154 61 A CA 2.058 54.075 52.037 -0.032 0.000 0.679 61 A CB -0.960 18.018 19.000 -0.037 0.000 0.795 61 A HN 0.403 8.481 8.150 -0.025 0.057 0.458 62 R N -1.643 118.838 120.500 -0.032 0.000 2.096 62 R HA -0.249 4.067 4.340 -0.039 0.000 0.235 62 R C 2.044 178.327 176.300 -0.029 0.000 1.127 62 R CA 3.056 59.136 56.100 -0.033 0.000 0.968 62 R CB -0.053 30.231 30.300 -0.028 0.000 0.861 62 R HN -0.643 7.445 8.270 -0.029 0.164 0.440 63 L N -3.594 117.614 121.223 -0.024 0.000 2.446 63 L HA -0.098 4.229 4.340 -0.020 0.000 0.219 63 L C 1.193 178.050 176.870 -0.022 0.000 1.116 63 L CA 1.942 56.769 54.840 -0.021 0.000 0.844 63 L CB 0.219 42.268 42.059 -0.016 0.000 0.970 63 L HN -0.502 7.593 8.230 -0.023 0.121 0.457 64 I N -1.604 118.950 120.570 -0.026 0.000 3.030 64 I HA -0.412 3.745 4.170 -0.022 0.000 0.270 64 I C 1.308 177.405 176.117 -0.035 0.000 1.211 64 I CA 2.819 64.103 61.300 -0.027 0.000 1.479 64 I CB -0.152 37.831 38.000 -0.028 0.000 1.105 64 I HN -0.888 7.101 8.210 -0.028 0.204 0.447 65 I N 0.963 121.508 120.570 -0.041 0.000 2.163 65 I HA -0.399 3.735 4.170 -0.061 0.000 0.243 65 I C 1.708 177.801 176.117 -0.040 0.000 1.085 65 I CA 2.812 64.082 61.300 -0.050 0.000 1.347 65 I CB -0.972 36.995 38.000 -0.055 0.000 1.044 65 I HN 0.140 8.327 8.210 -0.039 0.000 0.408 66 K N -4.342 116.039 120.400 -0.030 0.000 2.525 66 K HA -0.192 4.115 4.320 -0.022 0.000 0.192 66 K C 0.569 177.159 176.600 -0.017 0.000 1.029 66 K CA 1.535 57.809 56.287 -0.022 0.000 1.029 66 K CB -0.804 31.685 32.500 -0.018 0.000 0.814 66 K HN -0.164 8.068 8.250 -0.030 0.000 0.503 67 K N -2.358 118.030 120.400 -0.019 0.000 2.141 67 K HA 0.027 4.342 4.320 -0.009 0.000 0.202 67 K C 2.480 179.073 176.600 -0.012 0.000 1.045 67 K CA 1.088 57.367 56.287 -0.013 0.000 0.971 67 K CB 0.607 33.099 32.500 -0.014 0.000 0.795 67 K HN -0.408 7.656 8.250 -0.025 0.170 0.459 68 V N -0.052 119.847 119.914 -0.025 0.000 2.490 68 V HA -0.347 3.763 4.120 -0.017 0.000 0.250 68 V C 1.839 177.922 176.094 -0.017 0.000 1.061 68 V CA 3.694 65.976 62.300 -0.030 0.000 1.064 68 V CB -1.182 30.598 31.823 -0.071 0.000 0.670 68 V HN 0.566 8.632 8.190 -0.032 0.104 0.461 69 E N -2.689 117.500 120.200 -0.019 0.000 2.511 69 E HA -0.138 4.210 4.350 -0.003 0.000 0.196 69 E C 0.435 177.039 176.600 0.006 0.000 1.066 69 E CA 0.539 56.934 56.400 -0.008 0.000 0.871 69 E CB -0.289 29.402 29.700 -0.015 0.000 0.863 69 E HN -0.559 7.760 8.360 -0.025 0.026 0.520 70 R N -2.925 117.579 120.500 0.007 0.000 2.276 70 R HA -0.070 4.275 4.340 0.009 0.000 0.203 70 R C 0.626 176.939 176.300 0.021 0.000 1.017 70 R CA 1.504 57.611 56.100 0.011 0.000 1.010 70 R CB 0.391 30.695 30.300 0.008 0.000 0.900 70 R HN -0.586 7.466 8.270 0.002 0.219 0.469 71 K N -1.439 118.981 120.400 0.033 0.000 2.466 71 K HA 0.184 4.527 4.320 0.037 0.000 0.260 71 K C -1.929 174.714 176.600 0.072 0.000 1.011 71 K CA -1.502 54.814 56.287 0.047 0.000 0.871 71 K CB 3.095 35.626 32.500 0.052 0.000 1.404 71 K HN -0.526 7.682 8.250 0.032 0.060 0.450 72 N N -0.023 118.722 118.700 0.075 0.000 2.503 72 N HA -0.037 4.762 4.740 0.098 0.000 0.267 72 N C -1.139 174.474 175.510 0.170 0.000 1.214 72 N CA 0.514 53.621 53.050 0.095 0.000 0.959 72 N CB 0.245 38.763 38.487 0.051 0.000 1.142 72 N HN -0.044 8.370 8.380 0.057 0.000 0.455 73 F N 0.000 119.953 119.950 0.005 0.000 2.286 73 F HA 0.000 4.531 4.527 0.006 0.000 0.279 73 F CA 0.000 58.004 58.000 0.007 0.000 1.383 73 F CB 0.000 39.005 39.000 0.009 0.000 1.145 73 F HN 0.000 8.430 8.300 0.217 0.000 0.574