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 1l4w_1_A DATA FIRST_RESID 1 DATA SEQUENCE IVcHTTATSP ISAVTcPPGE NLcYRKMWcD AFcSSRGKVV ELGcAATcPS DATA SEQUENCE KKPYEEVTcc STDKcNPHPK QRPG 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 I HA 0.000 4.155 4.170 -0.026 0.000 0.000 1 I C 0.000 176.095 176.117 -0.037 0.000 0.000 1 I CA 0.000 61.285 61.300 -0.024 0.000 0.000 1 I CB 0.000 37.987 38.000 -0.022 0.000 0.000 2 V N -0.090 119.788 119.914 -0.059 0.000 2.973 2 V HA 0.321 4.397 4.120 -0.073 0.000 0.314 2 V C -1.183 174.835 176.094 -0.126 0.000 1.066 2 V CA -1.518 60.727 62.300 -0.092 0.000 1.021 2 V CB 1.697 33.450 31.823 -0.116 0.000 1.076 2 V HN -0.233 8.155 8.190 -0.059 -0.233 0.462 3 c N 0.835 119.334 118.600 -0.168 0.000 3.241 3 c HA 0.254 4.692 4.570 -0.220 0.000 0.348 3 c C -2.056 171.921 174.090 -0.188 0.000 1.180 3 c CA -0.856 55.366 56.329 -0.178 0.000 1.273 3 c CB 2.389 44.852 42.510 -0.079 0.000 1.620 3 c HN 0.039 8.174 8.230 -0.158 0.000 0.510 4 H N 2.941 121.980 119.070 -0.051 0.000 2.523 4 H HA 1.041 5.705 4.556 -0.033 -0.127 0.345 4 H C -0.278 175.006 175.328 -0.073 0.000 1.261 4 H CA -0.944 55.075 56.048 -0.049 0.000 1.343 4 H CB 2.950 32.687 29.762 -0.042 0.000 1.650 4 H HN 0.505 9.045 8.280 -0.092 -0.315 0.591 5 T N -3.038 111.579 114.554 0.105 0.000 2.770 5 T HA 0.127 4.525 4.350 -0.035 -0.069 0.323 5 T C -1.655 173.055 174.700 0.017 0.000 1.683 5 T CA -0.632 61.478 62.100 0.017 0.000 1.024 5 T CB 1.324 70.201 68.868 0.014 0.000 1.557 5 T HN 0.639 8.965 8.240 0.143 0.000 0.494 6 T N 2.588 117.149 114.554 0.012 0.000 2.963 6 T HA 0.329 4.676 4.350 -0.005 0.000 0.343 6 T C -1.033 173.679 174.700 0.020 0.000 1.146 6 T CA -1.647 60.460 62.100 0.012 0.000 1.016 6 T CB 0.046 68.931 68.868 0.028 0.000 1.046 6 T HN -0.038 8.207 8.240 0.007 0.000 0.496 7 A N 6.978 129.805 122.820 0.012 0.000 1.519 7 A HA 0.290 4.625 4.320 0.025 0.000 0.210 7 A C -0.289 177.302 177.584 0.010 0.000 1.889 7 A CA 0.501 52.550 52.037 0.020 0.000 1.478 7 A CB 0.689 19.708 19.000 0.031 0.000 1.432 7 A HN 0.147 8.299 8.150 0.003 0.000 0.340 8 T N 0.130 114.687 114.554 0.006 0.000 3.768 8 T HA 0.064 4.417 4.350 0.006 0.000 0.372 8 T C 0.652 175.347 174.700 -0.008 0.000 1.243 8 T CA -0.162 61.939 62.100 0.002 0.000 0.944 8 T CB 0.659 69.529 68.868 0.004 0.000 1.883 8 T HN -0.175 8.069 8.240 0.007 0.000 0.541 9 S N 1.069 116.763 115.700 -0.011 0.000 2.335 9 S HA 0.009 4.469 4.470 -0.016 0.000 0.216 9 S C -1.000 173.582 174.600 -0.030 0.000 1.032 9 S CA 2.148 60.337 58.200 -0.018 0.000 1.000 9 S CB -0.542 62.648 63.200 -0.015 0.000 0.928 9 S HN 0.215 8.521 8.310 -0.007 0.000 0.434 10 P HA 0.188 4.569 4.420 -0.065 0.000 0.325 10 P C -1.954 175.313 177.300 -0.055 0.000 1.298 10 P CA -0.979 62.090 63.100 -0.052 0.000 0.771 10 P CB 0.726 32.398 31.700 -0.047 0.000 1.389 11 I N -1.966 118.556 120.570 -0.080 0.000 2.710 11 I HA -0.237 3.893 4.170 -0.067 0.000 0.286 11 I C 0.390 176.490 176.117 -0.028 0.000 1.181 11 I CA 0.821 62.073 61.300 -0.079 0.000 1.430 11 I CB 0.195 38.104 38.000 -0.152 0.000 1.367 11 I HN -0.127 8.025 8.210 -0.097 0.000 0.577 12 S N 6.427 122.131 115.700 0.008 0.000 2.617 12 S HA 0.234 4.724 4.470 0.034 0.000 0.283 12 S C -1.697 172.969 174.600 0.110 0.000 1.189 12 S CA -1.049 57.176 58.200 0.042 0.000 1.036 12 S CB 1.802 65.020 63.200 0.030 0.000 1.014 12 S HN 0.634 8.845 8.310 0.002 0.100 0.522 13 A N 2.434 125.318 122.820 0.107 0.000 2.442 13 A HA 0.746 5.318 4.320 0.124 -0.178 0.284 13 A C -1.599 176.004 177.584 0.031 0.000 1.058 13 A CA -0.822 51.286 52.037 0.119 0.000 0.738 13 A CB 2.086 21.216 19.000 0.218 0.000 1.242 13 A HN 0.171 8.362 8.150 0.068 0.000 0.421 14 V N -0.352 119.561 119.914 -0.001 0.000 3.181 14 V HA 0.558 4.674 4.120 -0.007 0.000 0.308 14 V C -1.678 174.400 176.094 -0.027 0.000 1.214 14 V CA -2.633 59.661 62.300 -0.009 0.000 1.053 14 V CB 4.001 35.827 31.823 0.005 0.000 1.069 14 V HN 0.779 8.965 8.190 -0.008 0.000 0.441 15 T N 2.438 116.980 114.554 -0.020 0.000 2.875 15 T HA 0.209 4.649 4.350 -0.035 -0.111 0.284 15 T C -0.416 174.279 174.700 -0.009 0.000 0.995 15 T CA 0.450 62.537 62.100 -0.022 0.000 1.060 15 T CB 0.874 69.731 68.868 -0.020 0.000 0.967 15 T HN -0.023 8.210 8.240 -0.012 0.000 0.476 16 c N 7.241 125.837 118.600 -0.007 0.000 2.256 16 c HA 0.222 4.798 4.570 0.010 0.000 0.333 16 c C -1.174 172.919 174.090 0.005 0.000 1.183 16 c CA -3.039 53.294 56.329 0.005 0.000 1.692 16 c CB -2.306 40.212 42.510 0.013 0.000 2.274 16 c HN 0.192 8.414 8.230 -0.014 0.000 0.509 17 P HA 0.006 4.427 4.420 0.003 0.000 0.215 17 P C -1.791 175.513 177.300 0.007 0.000 1.157 17 P CA 0.916 64.019 63.100 0.005 0.000 0.863 17 P CB -1.069 30.634 31.700 0.006 0.000 0.787 18 P HA 0.003 4.428 4.420 0.008 0.000 0.302 18 P C 0.175 177.482 177.300 0.011 0.000 1.301 18 P CA -0.657 62.449 63.100 0.010 0.000 0.745 18 P CB 0.483 32.191 31.700 0.013 0.000 1.331 19 G N -2.131 106.675 108.800 0.011 0.000 2.443 19 G HA2 -0.216 3.749 3.960 0.009 0.000 0.219 19 G HA3 -0.216 3.750 3.960 0.010 0.000 0.219 19 G C -0.389 174.521 174.900 0.016 0.000 1.131 19 G CA 0.407 45.514 45.100 0.011 0.000 0.775 19 G HN 0.203 8.499 8.290 0.010 0.000 0.547 20 E N -0.125 120.087 120.200 0.020 0.000 1.858 20 E HA -0.165 4.203 4.350 0.030 0.000 0.267 20 E C -1.507 175.113 176.600 0.034 0.000 1.215 20 E CA 0.537 56.956 56.400 0.031 0.000 0.952 20 E CB -1.351 28.370 29.700 0.036 0.000 1.058 20 E HN -0.112 8.234 8.360 0.019 0.025 0.407 21 N N 0.723 119.441 118.700 0.030 0.000 2.159 21 N HA 0.095 4.848 4.740 0.022 0.000 0.217 21 N C -0.342 175.184 175.510 0.028 0.000 1.223 21 N CA -0.506 52.558 53.050 0.022 0.000 0.896 21 N CB 1.629 40.121 38.487 0.009 0.000 1.064 21 N HN -0.267 8.130 8.380 0.028 0.000 0.518 22 L N 2.531 123.783 121.223 0.049 0.000 2.455 22 L HA -0.096 4.381 4.340 0.040 -0.113 0.272 22 L C -1.249 175.675 176.870 0.091 0.000 1.174 22 L CA 1.096 55.974 54.840 0.063 0.000 0.869 22 L CB 0.680 42.783 42.059 0.073 0.000 1.130 22 L HN -0.523 7.738 8.230 0.051 0.000 0.474 23 c N 5.061 123.693 118.600 0.053 0.000 2.246 23 c HA 0.620 5.386 4.570 -0.014 -0.204 0.329 23 c C 0.109 174.224 174.090 0.041 0.000 1.221 23 c CA -1.154 55.179 56.329 0.007 0.000 1.697 23 c CB -1.588 40.897 42.510 -0.041 0.000 2.312 23 c HN 0.793 8.948 8.230 0.036 0.097 0.509 24 Y N 1.365 121.678 120.300 0.022 0.000 2.352 24 Y HA 0.746 5.556 4.550 0.016 -0.251 0.326 24 Y C -1.321 174.591 175.900 0.019 0.000 1.166 24 Y CA -3.244 54.869 58.100 0.022 0.000 1.182 24 Y CB 2.016 40.494 38.460 0.030 0.000 1.216 24 Y HN 0.451 8.694 8.280 -0.062 0.000 0.474 25 R N 3.289 123.854 120.500 0.107 0.000 2.505 25 R HA 0.305 4.580 4.340 -0.108 0.000 0.284 25 R C -0.700 175.666 176.300 0.111 0.000 1.324 25 R CA -1.480 54.624 56.100 0.005 0.000 1.432 25 R CB 0.766 31.041 30.300 -0.041 0.000 1.107 25 R HN 0.092 8.451 8.270 0.185 0.022 0.587 26 K N 8.017 128.555 120.400 0.230 0.000 2.298 26 K HA 0.358 5.052 4.320 0.256 -0.221 0.280 26 K C -1.213 175.461 176.600 0.122 0.000 1.032 26 K CA 0.027 56.481 56.287 0.278 0.000 0.958 26 K CB 1.478 34.259 32.500 0.467 0.000 0.978 26 K HN -0.227 8.162 8.250 0.232 0.000 0.472 27 M N 4.038 123.726 119.600 0.148 0.000 2.294 27 M HA 0.591 5.147 4.480 -0.233 -0.216 0.280 27 M C -1.806 174.596 176.300 0.169 0.000 1.085 27 M CA -0.527 54.765 55.300 -0.012 0.000 0.969 27 M CB 3.927 36.478 32.600 -0.081 0.000 1.770 27 M HN -0.017 8.409 8.290 0.227 0.000 0.485 28 W N -0.070 121.265 121.300 0.058 0.000 3.831 28 W HA 0.521 5.218 4.660 0.061 0.000 0.369 28 W C -2.494 174.086 176.519 0.101 0.000 1.128 28 W CA -1.243 56.155 57.345 0.088 0.000 0.988 28 W CB 0.816 30.361 29.460 0.141 0.000 1.678 28 W HN 0.042 7.885 8.180 -0.561 0.000 0.619 29 c N 1.027 119.945 118.600 0.529 0.000 2.298 29 c HA 0.240 4.916 4.570 0.176 0.000 0.323 29 c C -0.920 173.408 174.090 0.397 0.000 1.284 29 c CA -0.399 56.136 56.329 0.344 0.000 1.577 29 c CB -0.198 42.516 42.510 0.341 0.000 2.249 29 c HN 0.365 9.112 8.230 0.861 0.000 0.497 30 D N 7.870 128.379 120.400 0.182 0.000 2.429 30 D HA 0.124 4.922 4.640 0.264 0.000 0.255 30 D C -0.868 175.514 176.300 0.136 0.000 1.257 30 D CA 0.425 54.538 54.000 0.187 0.000 0.890 30 D CB 0.992 41.873 40.800 0.135 0.000 1.267 30 D HN -0.028 8.398 8.370 0.092 0.000 0.521 31 A N 2.203 125.121 122.820 0.163 0.000 3.558 31 A HA -0.320 4.100 4.320 0.124 -0.026 0.227 31 A C -0.311 177.402 177.584 0.215 0.000 0.781 31 A CA 1.820 53.946 52.037 0.150 0.000 1.717 31 A CB -1.879 17.191 19.000 0.117 0.000 0.951 31 A HN 0.333 8.590 8.150 0.178 0.000 0.682 32 F N -2.292 117.675 119.950 0.028 0.000 2.216 32 F HA -0.242 4.293 4.527 0.013 0.000 0.300 32 F C 1.563 177.383 175.800 0.034 0.000 1.085 32 F CA 2.324 60.336 58.000 0.020 0.000 1.326 32 F CB 0.268 39.272 39.000 0.006 0.000 1.027 32 F HN -0.326 8.000 8.300 0.305 0.158 0.497 33 c N -2.425 116.273 118.600 0.163 0.000 2.475 33 c HA -0.152 4.425 4.570 0.013 0.000 0.279 33 c C 0.842 174.961 174.090 0.049 0.000 1.322 33 c CA 1.497 57.874 56.329 0.080 0.000 1.734 33 c CB -0.764 41.832 42.510 0.145 0.000 2.005 33 c HN 0.262 8.612 8.230 0.232 0.019 0.495 34 S N -0.726 115.022 115.700 0.080 0.000 2.346 34 S HA -0.134 4.361 4.470 0.042 0.000 0.204 34 S C -0.288 174.338 174.600 0.044 0.000 1.008 34 S CA 3.380 61.616 58.200 0.059 0.000 0.925 34 S CB 0.499 63.744 63.200 0.075 0.000 0.903 34 S HN 0.063 8.315 8.310 0.121 0.131 0.537 35 S N -1.806 113.938 115.700 0.073 0.000 3.552 35 S HA -0.040 4.454 4.470 0.040 0.000 0.251 35 S C 0.490 175.167 174.600 0.128 0.000 1.119 35 S CA 1.026 59.267 58.200 0.069 0.000 0.830 35 S CB 0.886 64.117 63.200 0.053 0.000 0.946 35 S HN 0.121 8.394 8.310 0.098 0.095 0.470 36 R N 3.769 124.352 120.500 0.138 0.000 2.104 36 R HA 0.145 4.562 4.340 0.128 0.000 0.208 36 R C 0.529 176.976 176.300 0.245 0.000 1.168 36 R CA 1.416 57.602 56.100 0.143 0.000 0.950 36 R CB 0.455 30.799 30.300 0.073 0.000 0.778 36 R HN -0.066 8.269 8.270 0.113 0.002 0.482 37 G N -4.384 104.502 108.800 0.142 0.000 2.606 37 G HA2 0.174 4.179 3.960 0.075 0.000 0.300 37 G HA3 0.174 3.955 3.960 -0.297 0.000 0.300 37 G C -2.222 172.641 174.900 -0.062 0.000 1.360 37 G CA -0.460 44.607 45.100 -0.055 0.000 0.783 37 G HN -0.721 7.626 8.290 0.095 0.000 0.484 38 K N -0.780 119.460 120.400 -0.266 0.000 2.218 38 K HA 0.001 4.397 4.320 -0.062 -0.114 0.276 38 K C -0.347 176.059 176.600 -0.322 0.000 1.022 38 K CA 0.165 56.342 56.287 -0.184 0.000 0.946 38 K CB 0.969 33.376 32.500 -0.155 0.000 1.000 38 K HN 0.147 8.019 8.250 -0.631 0.000 0.468 39 V N 3.637 123.218 119.914 -0.555 0.000 2.732 39 V HA -0.054 3.771 4.120 -0.491 0.000 0.297 39 V C -1.564 174.105 176.094 -0.707 0.000 1.060 39 V CA 0.294 62.113 62.300 -0.801 0.000 1.038 39 V CB 1.695 32.552 31.823 -1.610 0.000 1.003 39 V HN -0.187 7.538 8.190 -0.609 0.099 0.481 40 V N 3.647 123.281 119.914 -0.467 0.000 2.612 40 V HA 0.502 4.640 4.120 -0.317 -0.208 0.301 40 V C -1.210 174.795 176.094 -0.147 0.000 1.059 40 V CA -2.222 59.910 62.300 -0.281 0.000 0.886 40 V CB 2.347 34.070 31.823 -0.168 0.000 1.007 40 V HN -0.056 7.903 8.190 -0.386 0.000 0.426 41 E N 5.138 125.289 120.200 -0.082 0.000 2.218 41 E HA 0.497 4.862 4.350 0.025 0.000 0.263 41 E C -1.401 175.174 176.600 -0.043 0.000 0.879 41 E CA -2.263 54.155 56.400 0.030 0.000 0.762 41 E CB 2.610 32.426 29.700 0.194 0.000 1.166 41 E HN 0.371 8.682 8.360 -0.083 0.000 0.415 42 L N 3.697 124.861 121.223 -0.099 0.000 2.289 42 L HA 0.539 4.800 4.340 -0.368 -0.142 0.285 42 L C -0.058 176.582 176.870 -0.384 0.000 1.049 42 L CA -1.032 53.657 54.840 -0.251 0.000 0.804 42 L CB 1.081 43.084 42.059 -0.093 0.000 1.195 42 L HN -0.119 8.095 8.230 -0.027 0.000 0.428 43 G N 1.018 109.283 108.800 -0.891 0.000 2.645 43 G HA2 0.107 3.936 3.960 -0.218 0.000 0.292 43 G HA3 0.107 3.727 3.960 -0.567 0.000 0.292 43 G C -3.397 171.261 174.900 -0.405 0.000 1.415 43 G CA -0.060 44.655 45.100 -0.641 0.000 0.785 43 G HN -0.208 7.376 8.290 -1.177 0.000 0.483 44 c N 1.383 120.044 118.600 0.102 0.000 2.322 44 c HA 0.977 5.857 4.570 0.136 -0.228 0.324 44 c C -0.620 173.635 174.090 0.275 0.000 1.249 44 c CA -1.924 54.504 56.329 0.166 0.000 1.453 44 c CB -0.240 42.311 42.510 0.069 0.000 2.145 44 c HN 0.123 8.459 8.230 0.177 0.000 0.466 45 A N 7.315 130.301 122.820 0.276 0.000 2.437 45 A HA 0.417 4.803 4.320 0.110 0.000 0.288 45 A C -2.491 175.142 177.584 0.081 0.000 1.201 45 A CA -1.008 51.114 52.037 0.142 0.000 0.795 45 A CB 3.534 22.561 19.000 0.045 0.000 1.359 45 A HN 0.985 9.208 8.150 0.295 0.104 0.435 46 A N -2.039 120.804 122.820 0.038 0.000 2.141 46 A HA 0.152 4.492 4.320 0.033 0.000 0.201 46 A C -0.268 177.323 177.584 0.012 0.000 1.344 46 A CA 1.292 53.345 52.037 0.026 0.000 0.971 46 A CB 0.639 19.650 19.000 0.018 0.000 1.035 46 A HN 0.278 8.439 8.150 0.019 0.000 0.480 47 T N -0.302 114.249 114.554 -0.004 0.000 3.416 47 T HA 0.081 4.428 4.350 -0.005 0.000 0.245 47 T C -1.153 173.528 174.700 -0.032 0.000 1.081 47 T CA -1.182 60.909 62.100 -0.014 0.000 1.190 47 T CB 0.031 68.888 68.868 -0.018 0.000 1.068 47 T HN -0.528 7.706 8.240 -0.011 0.000 0.580 48 c N 3.471 122.057 118.600 -0.022 0.000 2.031 48 c HA -0.117 4.395 4.570 -0.098 0.000 0.424 48 c C -0.461 173.607 174.090 -0.037 0.000 1.497 48 c CA -2.485 53.821 56.329 -0.038 0.000 1.458 48 c CB -1.076 41.444 42.510 0.018 0.000 2.692 48 c HN 0.041 8.271 8.230 0.001 0.000 0.619 49 P HA 0.056 4.458 4.420 -0.030 0.000 0.293 49 P C -1.364 175.922 177.300 -0.023 0.000 1.298 49 P CA -0.938 62.136 63.100 -0.042 0.000 0.757 49 P CB 0.861 32.527 31.700 -0.058 0.000 1.262 50 S N 0.872 116.564 115.700 -0.013 0.000 2.525 50 S HA 0.051 4.524 4.470 0.005 0.000 0.278 50 S C 0.479 175.084 174.600 0.008 0.000 1.234 50 S CA -0.531 57.670 58.200 0.001 0.000 1.058 50 S CB 0.797 63.998 63.200 0.002 0.000 0.983 50 S HN -0.016 8.284 8.310 -0.017 0.000 0.495 51 K N 2.274 122.688 120.400 0.022 0.000 2.437 51 K HA 0.140 4.485 4.320 0.042 0.000 0.198 51 K C 0.896 177.520 176.600 0.039 0.000 1.024 51 K CA 0.383 56.694 56.287 0.041 0.000 1.148 51 K CB -0.427 32.109 32.500 0.060 0.000 0.860 51 K HN 0.355 8.619 8.250 0.022 0.000 0.515 52 K N 1.254 121.670 120.400 0.027 0.000 2.057 52 K HA -0.140 4.189 4.320 0.016 0.000 0.207 52 K C -0.175 176.452 176.600 0.046 0.000 1.049 52 K CA 3.799 60.101 56.287 0.025 0.000 0.931 52 K CB -2.196 30.315 32.500 0.018 0.000 0.714 52 K HN 0.220 8.388 8.250 0.020 0.094 0.440 53 P HA -0.259 4.200 4.420 0.066 0.000 0.222 53 P C -0.307 177.108 177.300 0.192 0.000 1.159 53 P CA 2.337 65.486 63.100 0.082 0.000 0.920 53 P CB 0.145 31.873 31.700 0.047 0.000 0.793 54 Y N -6.326 113.978 120.300 0.007 0.000 3.518 54 Y HA -0.021 4.549 4.550 0.033 0.000 0.277 54 Y C -2.756 173.190 175.900 0.077 0.000 0.882 54 Y CA 0.109 58.225 58.100 0.027 0.000 1.268 54 Y CB 0.785 39.245 38.460 -0.001 0.000 1.293 54 Y HN -0.622 7.740 8.280 0.141 0.003 0.664 55 E N -3.146 117.115 120.200 0.103 0.000 2.310 55 E HA 0.377 4.812 4.350 0.143 0.000 0.243 55 E C -2.811 173.849 176.600 0.100 0.000 1.027 55 E CA -1.039 55.456 56.400 0.158 0.000 0.887 55 E CB 3.130 33.016 29.700 0.311 0.000 1.828 55 E HN -0.317 8.092 8.360 0.082 0.000 0.456 56 E N -1.646 118.633 120.200 0.132 0.000 2.339 56 E HA 0.419 4.806 4.350 0.060 0.000 0.262 56 E C -1.871 174.795 176.600 0.110 0.000 0.934 56 E CA -1.501 54.950 56.400 0.085 0.000 0.802 56 E CB 4.408 34.139 29.700 0.052 0.000 1.275 56 E HN 0.199 8.573 8.360 0.198 0.104 0.427 57 V N 1.166 121.131 119.914 0.085 0.000 2.781 57 V HA 0.200 4.562 4.120 0.145 -0.155 0.289 57 V C -1.960 174.185 176.094 0.085 0.000 1.275 57 V CA -0.152 62.215 62.300 0.112 0.000 0.936 57 V CB 3.566 35.455 31.823 0.109 0.000 1.074 57 V HN 0.307 8.533 8.190 0.060 0.000 0.444 58 T N 9.829 124.434 114.554 0.085 0.000 2.762 58 T HA 0.244 4.622 4.350 0.047 0.000 0.303 58 T C -0.607 174.143 174.700 0.083 0.000 0.977 58 T CA -0.754 61.381 62.100 0.059 0.000 0.961 58 T CB -0.278 68.606 68.868 0.026 0.000 0.944 58 T HN -0.267 7.973 8.240 0.095 0.057 0.481 59 c N 6.967 125.612 118.600 0.074 0.000 2.349 59 c HA 0.117 4.760 4.570 0.121 0.000 0.348 59 c C 0.594 174.715 174.090 0.052 0.000 1.223 59 c CA -0.835 55.542 56.329 0.080 0.000 1.746 59 c CB -1.976 40.571 42.510 0.063 0.000 2.360 59 c HN 0.544 8.808 8.230 0.057 0.000 0.533 60 c N 5.842 124.473 118.600 0.051 0.000 2.802 60 c HA 0.538 5.123 4.570 0.025 0.000 0.307 60 c C -1.275 172.830 174.090 0.025 0.000 1.222 60 c CA -2.208 54.138 56.329 0.029 0.000 1.580 60 c CB 2.877 45.397 42.510 0.017 0.000 2.119 60 c HN 0.415 8.686 8.230 0.068 0.000 0.479 61 S N 1.515 117.224 115.700 0.015 0.000 2.499 61 S HA 0.257 4.735 4.470 0.013 0.000 0.238 61 S C -1.299 173.300 174.600 -0.002 0.000 1.205 61 S CA -0.526 57.679 58.200 0.010 0.000 1.203 61 S CB -0.396 62.812 63.200 0.012 0.000 0.954 61 S HN 0.150 8.468 8.310 0.012 0.000 0.484 62 T N -0.536 114.012 114.554 -0.010 0.000 2.906 62 T HA 0.174 4.514 4.350 -0.016 0.000 0.295 62 T C -1.134 173.543 174.700 -0.038 0.000 1.061 62 T CA -1.338 60.751 62.100 -0.018 0.000 1.000 62 T CB 3.240 72.100 68.868 -0.013 0.000 1.103 62 T HN -0.531 7.704 8.240 -0.009 0.000 0.486 63 D N 2.602 122.974 120.400 -0.046 0.000 2.772 63 D HA -0.423 4.398 4.640 -0.083 -0.231 0.227 63 D C 0.029 176.256 176.300 -0.122 0.000 1.114 63 D CA 2.229 56.183 54.000 -0.077 0.000 0.832 63 D CB -0.368 40.394 40.800 -0.063 0.000 1.154 63 D HN 0.208 8.558 8.370 -0.034 0.000 0.514 64 K N -4.919 115.354 120.400 -0.211 0.000 3.602 64 K HA -0.539 3.653 4.320 -0.397 -0.110 0.274 64 K C -0.009 176.500 176.600 -0.153 0.000 0.864 64 K CA 0.683 56.732 56.287 -0.397 0.000 0.682 64 K CB -3.239 28.722 32.500 -0.898 0.000 1.576 64 K HN -0.111 7.897 8.250 -0.190 0.128 0.447 65 c N -6.682 111.878 118.600 -0.067 0.000 2.578 65 c HA 0.085 4.658 4.570 0.006 0.000 0.285 65 c C -0.354 173.747 174.090 0.018 0.000 1.297 65 c CA -1.389 54.935 56.329 -0.008 0.000 1.690 65 c CB -1.219 41.284 42.510 -0.012 0.000 1.773 65 c HN -0.084 8.100 8.230 -0.082 -0.003 0.594 66 N N -2.024 116.702 118.700 0.044 0.000 3.040 66 N HA 0.166 4.901 4.740 -0.009 0.000 0.305 66 N C -2.388 173.174 175.510 0.087 0.000 1.611 66 N CA -3.602 49.463 53.050 0.026 0.000 1.049 66 N CB -0.708 37.749 38.487 -0.050 0.000 1.342 66 N HN -0.089 8.222 8.380 0.043 0.095 0.497 67 P HA 0.117 4.537 4.420 -0.000 0.000 0.278 67 P C -0.951 176.323 177.300 -0.042 0.000 1.266 67 P CA -0.557 62.567 63.100 0.040 0.000 0.807 67 P CB 1.234 32.969 31.700 0.059 0.000 1.094 68 H N -0.920 118.090 119.070 -0.100 0.000 2.551 68 H HA 0.120 4.620 4.556 -0.093 0.000 0.358 68 H C -1.183 174.099 175.328 -0.075 0.000 1.151 68 H CA -0.788 55.202 56.048 -0.097 0.000 1.374 68 H CB 1.369 31.059 29.762 -0.119 0.000 1.473 68 H HN 0.090 8.406 8.280 0.059 0.000 0.574 69 P HA -0.003 4.400 4.420 -0.028 0.000 0.212 69 P C 0.773 178.076 177.300 0.005 0.000 1.163 69 P CA 1.210 64.293 63.100 -0.029 0.000 0.892 69 P CB 0.850 32.506 31.700 -0.074 0.000 0.766 70 K N -1.679 118.732 120.400 0.018 0.000 2.148 70 K HA -0.150 4.159 4.320 -0.017 0.000 0.204 70 K C -0.069 176.528 176.600 -0.005 0.000 1.050 70 K CA 1.103 57.387 56.287 -0.006 0.000 0.942 70 K CB -0.105 32.371 32.500 -0.040 0.000 0.724 70 K HN 0.358 8.625 8.250 0.029 0.000 0.446 71 Q N -1.145 118.670 119.800 0.025 0.000 2.398 71 Q HA 0.107 4.412 4.340 -0.058 0.000 0.251 71 Q C -1.416 174.577 176.000 -0.011 0.000 0.999 71 Q CA -0.195 55.584 55.803 -0.041 0.000 0.874 71 Q CB 0.425 29.053 28.738 -0.183 0.000 1.215 71 Q HN -0.159 8.164 8.270 0.123 0.021 0.470 72 R N 3.142 123.626 120.500 -0.027 0.000 2.380 72 R HA 0.088 4.407 4.340 -0.035 0.000 0.030 72 R C -1.642 174.645 176.300 -0.021 0.000 0.818 72 R CA 1.273 57.360 56.100 -0.022 0.000 3.287 72 R CB -0.568 29.730 30.300 -0.004 0.000 0.949 72 R HN 0.221 8.471 8.270 -0.034 0.000 0.552 73 P HA 0.275 4.688 4.420 -0.013 0.000 0.214 73 P C 0.323 177.612 177.300 -0.019 0.000 1.807 73 P CA -0.437 62.654 63.100 -0.015 0.000 0.921 73 P CB -2.104 29.590 31.700 -0.010 0.000 1.835 74 G N 0.000 108.785 108.800 -0.025 0.000 0.000 74 G HA2 0.000 nan 3.960 nan 0.000 0.000 74 G HA3 0.000 3.941 3.960 -0.032 0.000 0.000 74 G CA 0.000 45.084 45.100 -0.026 0.000 0.000 74 G HN 0.000 8.188 8.290 -0.027 0.085 0.000