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 2kvq_1_E DATA FIRST_RESID 3 DATA SEQUENCE NQRIRIRLKA FDHRLIDQAT AEIVETAKRT GAQVRGPIPL PTRSRTHLRL DATA SEQUENCE VDIVEPTEKT VDALMRLDLA AGVDVQISLG 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 3 N HA 0.000 4.741 4.740 0.002 0.000 0.220 3 N C 0.000 175.511 175.510 0.002 0.000 1.280 3 N CA 0.000 53.051 53.050 0.002 0.000 0.885 3 N CB 0.000 38.488 38.487 0.002 0.000 1.341 4 Q N 0.095 119.896 119.800 0.002 0.000 2.205 4 Q HA 0.196 4.624 4.340 0.002 -0.087 0.249 4 Q C -1.610 174.391 176.000 0.002 0.000 0.948 4 Q CA -0.381 55.424 55.803 0.002 0.000 0.895 4 Q CB 1.657 30.396 28.738 0.002 0.000 1.249 4 Q HN -0.179 8.092 8.270 0.002 0.000 0.458 5 R N -1.185 119.316 120.500 0.003 0.000 2.686 5 R HA 0.483 4.955 4.340 0.003 -0.131 0.283 5 R C -0.636 175.666 176.300 0.004 0.000 0.978 5 R CA -1.260 54.842 56.100 0.003 0.000 0.897 5 R CB 3.249 33.551 30.300 0.003 0.000 1.192 5 R HN 0.180 8.335 8.270 0.003 0.118 0.457 6 I N 3.665 124.238 120.570 0.004 0.000 2.315 6 I HA 0.601 5.012 4.170 0.004 -0.238 0.291 6 I C -0.649 175.471 176.117 0.005 0.000 1.006 6 I CA -0.703 60.600 61.300 0.004 0.000 1.265 6 I CB 0.840 38.843 38.000 0.004 0.000 1.387 6 I HN 0.492 8.704 8.210 0.003 0.000 0.475 7 R N 7.277 127.780 120.500 0.006 0.000 2.338 7 R HA 0.819 5.397 4.340 0.007 -0.233 0.317 7 R C -1.019 175.286 176.300 0.008 0.000 0.968 7 R CA -1.316 54.789 56.100 0.007 0.000 0.849 7 R CB 2.282 32.587 30.300 0.007 0.000 1.128 7 R HN 0.592 8.866 8.270 0.006 0.000 0.448 8 I N 3.477 124.053 120.570 0.010 0.000 2.498 8 I HA 0.885 5.292 4.170 0.011 -0.231 0.290 8 I C -1.367 174.759 176.117 0.015 0.000 1.032 8 I CA -1.657 59.650 61.300 0.012 0.000 1.073 8 I CB 3.898 41.904 38.000 0.010 0.000 1.251 8 I HN 0.662 8.996 8.210 0.010 -0.118 0.426 9 R N 4.895 125.406 120.500 0.017 0.000 2.480 9 R HA 0.769 5.295 4.340 0.023 -0.172 0.306 9 R C -1.262 175.054 176.300 0.027 0.000 0.958 9 R CA -1.556 54.557 56.100 0.022 0.000 0.861 9 R CB 2.928 33.241 30.300 0.021 0.000 1.171 9 R HN 0.558 8.837 8.270 0.016 0.000 0.445 10 L N 3.448 124.692 121.223 0.034 0.000 2.334 10 L HA 1.106 5.704 4.340 0.036 -0.237 0.276 10 L C -0.657 176.247 176.870 0.057 0.000 1.014 10 L CA -1.642 53.223 54.840 0.041 0.000 0.815 10 L CB 2.507 44.590 42.059 0.039 0.000 1.268 10 L HN 0.839 9.090 8.230 0.035 0.000 0.428 11 K N -0.184 120.254 120.400 0.063 0.000 2.469 11 K HA 1.065 5.674 4.320 0.096 -0.232 0.254 11 K C -1.794 174.867 176.600 0.103 0.000 0.939 11 K CA -1.683 54.654 56.287 0.083 0.000 0.812 11 K CB 4.815 37.354 32.500 0.066 0.000 1.301 11 K HN 0.469 8.753 8.250 0.056 0.000 0.433 12 A N 1.108 124.015 122.820 0.145 0.000 2.605 12 A HA 0.488 4.902 4.320 0.157 0.000 0.294 12 A C -1.907 175.824 177.584 0.245 0.000 1.062 12 A CA -0.365 51.777 52.037 0.174 0.000 0.682 12 A CB 3.184 22.270 19.000 0.144 0.000 1.278 12 A HN 0.202 8.446 8.150 0.157 0.000 0.410 13 F N 2.033 122.054 119.950 0.117 0.000 2.456 13 F HA 0.180 4.911 4.527 0.094 -0.148 0.298 13 F C -0.645 175.298 175.800 0.238 0.000 1.104 13 F CA 0.991 59.069 58.000 0.131 0.000 1.435 13 F CB 1.235 40.274 39.000 0.065 0.000 1.078 13 F HN 0.766 9.264 8.300 0.331 0.000 0.546 14 D N -1.702 118.752 120.400 0.090 0.000 2.392 14 D HA 0.086 4.626 4.640 -0.166 0.000 0.228 14 D C -0.270 176.014 176.300 -0.026 0.000 1.074 14 D CA -1.500 52.489 54.000 -0.018 0.000 0.838 14 D CB 0.642 41.478 40.800 0.059 0.000 1.067 14 D HN -0.509 7.947 8.370 0.194 0.031 0.511 15 H N 8.389 127.254 119.070 -0.343 0.000 2.456 15 H HA -0.324 3.905 4.556 -0.545 0.000 0.296 15 H C 1.296 176.472 175.328 -0.253 0.000 1.079 15 H CA 3.264 58.989 56.048 -0.537 0.000 1.322 15 H CB 0.685 29.924 29.762 -0.870 0.000 1.388 15 H HN 0.596 8.768 8.280 -0.180 0.000 0.538 16 R N -1.217 119.157 120.500 -0.210 0.000 2.081 16 R HA -0.253 3.922 4.340 -0.274 0.000 0.235 16 R C 2.030 178.234 176.300 -0.160 0.000 1.131 16 R CA 3.639 59.619 56.100 -0.200 0.000 0.960 16 R CB -0.322 29.916 30.300 -0.104 0.000 0.856 16 R HN -0.423 7.889 8.270 -0.129 -0.119 0.436 17 L N -2.179 118.988 121.223 -0.095 0.000 2.093 17 L HA -0.261 4.048 4.340 -0.050 0.000 0.208 17 L C 2.368 179.199 176.870 -0.065 0.000 1.085 17 L CA 2.644 57.452 54.840 -0.052 0.000 0.755 17 L CB -0.179 41.880 42.059 -0.001 0.000 0.904 17 L HN -0.721 7.465 8.230 -0.073 0.000 0.435 18 I N -0.187 120.335 120.570 -0.079 0.000 2.315 18 I HA -0.537 3.625 4.170 -0.014 0.000 0.248 18 I C 0.758 176.808 176.117 -0.111 0.000 1.117 18 I CA 3.605 64.874 61.300 -0.051 0.000 1.404 18 I CB 0.070 38.089 38.000 0.032 0.000 1.071 18 I HN -0.419 7.666 8.210 -0.086 0.074 0.419 19 D N -0.190 120.063 120.400 -0.244 0.000 2.183 19 D HA -0.254 4.286 4.640 -0.167 0.000 0.203 19 D C 2.344 178.561 176.300 -0.138 0.000 0.969 19 D CA 3.412 57.272 54.000 -0.233 0.000 0.842 19 D CB -0.609 39.950 40.800 -0.403 0.000 0.957 19 D HN -0.211 7.950 8.370 -0.349 0.000 0.484 20 Q N 0.833 120.560 119.800 -0.122 0.000 2.079 20 Q HA -0.382 3.915 4.340 -0.072 0.000 0.200 20 Q C 1.947 177.916 176.000 -0.050 0.000 0.974 20 Q CA 3.222 58.980 55.803 -0.076 0.000 0.840 20 Q CB -0.058 28.641 28.738 -0.064 0.000 0.898 20 Q HN -0.358 7.826 8.270 -0.144 0.000 0.430 21 A N -1.062 121.732 122.820 -0.043 0.000 1.898 21 A HA -0.327 3.982 4.320 -0.019 0.000 0.216 21 A C 1.866 179.437 177.584 -0.021 0.000 1.181 21 A CA 3.404 55.427 52.037 -0.023 0.000 0.620 21 A CB -0.745 18.248 19.000 -0.012 0.000 0.819 21 A HN -0.029 8.089 8.150 -0.052 0.000 0.442 22 T N 0.966 115.503 114.554 -0.028 0.000 2.708 22 T HA -0.461 3.883 4.350 -0.010 0.000 0.266 22 T C 1.775 176.462 174.700 -0.022 0.000 1.037 22 T CA 5.176 67.263 62.100 -0.021 0.000 1.146 22 T CB -0.154 68.701 68.868 -0.023 0.000 0.865 22 T HN -0.297 7.919 8.240 -0.041 0.000 0.435 23 A N 0.774 123.575 122.820 -0.033 0.000 1.902 23 A HA -0.309 3.997 4.320 -0.024 0.000 0.217 23 A C 2.158 179.730 177.584 -0.020 0.000 1.181 23 A CA 3.408 55.428 52.037 -0.028 0.000 0.623 23 A CB -0.963 18.014 19.000 -0.037 0.000 0.818 23 A HN 0.018 8.141 8.150 -0.045 0.000 0.443 24 E N -1.351 118.837 120.200 -0.020 0.000 2.077 24 E HA -0.260 4.082 4.350 -0.014 0.000 0.193 24 E C 2.741 179.335 176.600 -0.010 0.000 0.989 24 E CA 2.766 59.157 56.400 -0.014 0.000 0.800 24 E CB -0.367 29.325 29.700 -0.014 0.000 0.746 24 E HN -0.445 7.824 8.360 -0.025 0.076 0.452 25 I N 0.349 120.914 120.570 -0.009 0.000 2.179 25 I HA -0.448 3.720 4.170 -0.004 0.000 0.242 25 I C 1.957 178.071 176.117 -0.005 0.000 1.088 25 I CA 4.185 65.482 61.300 -0.005 0.000 1.357 25 I CB -0.075 37.923 38.000 -0.002 0.000 1.051 25 I HN -0.087 8.116 8.210 -0.011 0.000 0.409 26 V N 0.526 120.437 119.914 -0.006 0.000 2.287 26 V HA -0.637 3.480 4.120 -0.004 0.000 0.248 26 V C 2.121 178.212 176.094 -0.006 0.000 1.053 26 V CA 4.982 67.278 62.300 -0.006 0.000 1.027 26 V CB -0.741 31.078 31.823 -0.008 0.000 0.646 26 V HN 0.018 8.203 8.190 -0.009 0.000 0.447 27 E N -0.833 119.362 120.200 -0.008 0.000 2.077 27 E HA -0.355 3.991 4.350 -0.007 0.000 0.193 27 E C 2.643 179.239 176.600 -0.005 0.000 0.989 27 E CA 3.392 59.788 56.400 -0.007 0.000 0.800 27 E CB -0.178 29.517 29.700 -0.009 0.000 0.746 27 E HN 0.022 8.376 8.360 -0.010 0.000 0.452 28 T N 1.673 116.224 114.554 -0.005 0.000 2.746 28 T HA -0.361 3.986 4.350 -0.004 0.000 0.267 28 T C 1.542 176.241 174.700 -0.002 0.000 1.039 28 T CA 4.022 66.120 62.100 -0.004 0.000 1.142 28 T CB -0.073 68.793 68.868 -0.003 0.000 0.866 28 T HN -0.191 8.045 8.240 -0.006 0.000 0.444 29 A N 0.757 123.576 122.820 -0.002 0.000 1.858 29 A HA -0.224 4.095 4.320 -0.001 0.000 0.216 29 A C 1.399 178.982 177.584 -0.002 0.000 1.190 29 A CA 2.826 54.863 52.037 -0.001 0.000 0.617 29 A CB -0.314 18.686 19.000 -0.001 0.000 0.827 29 A HN -0.183 7.966 8.150 -0.003 0.000 0.443 30 K N -2.690 117.709 120.400 -0.002 0.000 2.097 30 K HA -0.137 4.372 4.320 -0.002 -0.190 0.205 30 K C 3.317 179.916 176.600 -0.002 0.000 1.050 30 K CA 2.598 58.883 56.287 -0.002 0.000 0.938 30 K CB -0.012 32.487 32.500 -0.003 0.000 0.718 30 K HN -0.185 8.063 8.250 -0.003 0.000 0.442 31 R N -3.928 116.570 120.500 -0.003 0.000 2.339 31 R HA -0.083 4.256 4.340 -0.003 0.000 0.199 31 R C 0.875 177.173 176.300 -0.002 0.000 1.018 31 R CA 0.985 57.083 56.100 -0.003 0.000 1.036 31 R CB -0.784 29.515 30.300 -0.003 0.000 0.899 31 R HN -0.343 7.926 8.270 -0.003 0.000 0.473 32 T N -2.257 112.296 114.554 -0.002 0.000 3.022 32 T HA 0.057 4.406 4.350 -0.001 0.000 0.250 32 T C -0.363 174.336 174.700 -0.001 0.000 1.060 32 T CA 1.046 63.145 62.100 -0.001 0.000 1.013 32 T CB 1.800 70.667 68.868 -0.001 0.000 0.982 32 T HN -0.641 7.379 8.240 -0.002 0.219 0.508 33 G N -0.088 108.712 108.800 -0.001 0.000 2.141 33 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.242 33 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.242 33 G C -1.108 173.792 174.900 -0.000 0.000 0.982 33 G CA 0.146 45.246 45.100 -0.001 0.000 0.662 33 G HN -0.794 7.337 8.290 -0.001 0.159 0.527 34 A N -0.975 121.845 122.820 -0.000 0.000 2.269 34 A HA 0.254 4.574 4.320 0.000 0.000 0.327 34 A C -2.177 175.407 177.584 -0.000 0.000 1.112 34 A CA -1.341 50.696 52.037 0.000 0.000 0.865 34 A CB 2.785 21.785 19.000 0.000 0.000 1.227 34 A HN -0.501 7.600 8.150 -0.001 0.049 0.498 35 Q N -1.896 117.904 119.800 0.000 0.000 2.301 35 Q HA 0.439 4.779 4.340 -0.000 0.000 0.267 35 Q C -1.803 174.198 176.000 0.001 0.000 1.035 35 Q CA -1.426 54.377 55.803 0.000 0.000 0.856 35 Q CB 3.581 32.319 28.738 0.001 0.000 1.337 35 Q HN 0.004 8.274 8.270 0.001 0.000 0.450 36 V N 3.034 122.949 119.914 0.001 0.000 2.513 36 V HA 0.555 4.844 4.120 0.002 -0.168 0.299 36 V C -0.181 175.914 176.094 0.002 0.000 1.035 36 V CA -1.724 60.577 62.300 0.001 0.000 0.889 36 V CB 1.862 33.685 31.823 0.000 0.000 0.988 36 V HN 0.350 8.540 8.190 0.000 0.000 0.440 37 R N 5.172 125.674 120.500 0.003 0.000 2.562 37 R HA 0.395 4.737 4.340 0.003 0.000 0.298 37 R C -0.234 176.069 176.300 0.005 0.000 0.961 37 R CA -1.388 54.715 56.100 0.004 0.000 0.881 37 R CB 2.307 32.610 30.300 0.004 0.000 1.159 37 R HN 0.725 8.997 8.270 0.003 0.000 0.450 38 G N 4.636 113.439 108.800 0.006 0.000 2.525 38 G HA2 -0.381 3.583 3.960 0.008 0.000 0.248 38 G HA3 -0.381 3.584 3.960 0.009 0.000 0.248 38 G C -2.647 172.257 174.900 0.006 0.000 1.238 38 G CA -0.667 44.437 45.100 0.007 0.000 0.926 38 G HN 0.337 8.630 8.290 0.005 0.000 0.574 39 P HA 0.351 4.970 4.420 0.012 -0.191 0.274 39 P C -0.553 176.757 177.300 0.016 0.000 1.231 39 P CA -0.283 62.823 63.100 0.011 0.000 0.790 39 P CB 0.768 32.474 31.700 0.010 0.000 0.951 40 I N -2.429 118.153 120.570 0.020 0.000 2.646 40 I HA 0.611 4.795 4.170 0.024 0.000 0.299 40 I C -2.191 173.946 176.117 0.035 0.000 1.036 40 I CA -3.514 57.801 61.300 0.024 0.000 1.074 40 I CB 1.792 39.803 38.000 0.019 0.000 1.258 40 I HN 0.593 8.815 8.210 0.020 0.000 0.430 41 P HA 0.591 5.221 4.420 0.068 -0.169 0.288 41 P C -1.417 175.904 177.300 0.035 0.000 1.267 41 P CA -1.374 61.758 63.100 0.053 0.000 0.815 41 P CB 0.982 32.718 31.700 0.061 0.000 0.989 42 L N 3.092 124.337 121.223 0.037 0.000 2.358 42 L HA 0.465 4.815 4.340 0.016 0.000 0.268 42 L C -1.920 174.958 176.870 0.013 0.000 1.032 42 L CA -3.223 51.630 54.840 0.021 0.000 0.805 42 L CB 0.802 42.873 42.059 0.020 0.000 1.253 42 L HN -0.011 8.250 8.230 0.050 0.000 0.452 43 P HA 0.068 4.479 4.420 -0.014 0.000 0.265 43 P C -1.677 175.608 177.300 -0.025 0.000 1.193 43 P CA 0.289 63.381 63.100 -0.012 0.000 0.765 43 P CB 0.264 31.957 31.700 -0.013 0.000 0.823 44 T N 5.086 119.609 114.554 -0.051 0.000 2.902 44 T HA -0.078 4.349 4.350 -0.116 -0.146 0.301 44 T C -0.286 174.360 174.700 -0.090 0.000 1.012 44 T CA 1.167 63.199 62.100 -0.114 0.000 1.151 44 T CB 0.606 69.350 68.868 -0.207 0.000 0.946 44 T HN 0.079 8.291 8.240 -0.046 0.000 0.542 45 R N 6.455 126.905 120.500 -0.084 0.000 2.513 45 R HA 0.250 4.566 4.340 -0.041 0.000 0.301 45 R C -0.168 176.107 176.300 -0.041 0.000 0.968 45 R CA -2.128 53.944 56.100 -0.047 0.000 0.872 45 R CB 1.996 32.281 30.300 -0.025 0.000 1.177 45 R HN -0.060 8.151 8.270 -0.099 0.000 0.444 46 S N 2.883 118.568 115.700 -0.026 0.000 3.559 46 S HA -0.311 4.158 4.470 -0.001 0.000 0.369 46 S C -0.726 173.882 174.600 0.013 0.000 0.987 46 S CA 1.340 59.537 58.200 -0.005 0.000 1.187 46 S CB -0.463 62.738 63.200 0.002 0.000 0.914 46 S HN 0.800 9.095 8.310 -0.025 0.000 0.480 47 R N -5.941 114.549 120.500 -0.017 0.000 3.953 47 R HA -0.345 3.925 4.340 -0.117 0.000 0.340 47 R C -1.260 174.999 176.300 -0.069 0.000 1.195 47 R CA 1.338 57.434 56.100 -0.006 0.000 0.929 47 R CB -1.750 28.685 30.300 0.226 0.000 1.402 47 R HN 0.181 8.419 8.270 -0.045 0.004 0.540 48 T N 0.598 115.077 114.554 -0.124 0.000 2.758 48 T HA 0.278 4.728 4.350 -0.018 -0.111 0.285 48 T C -0.804 173.756 174.700 -0.233 0.000 0.981 48 T CA 0.053 62.096 62.100 -0.095 0.000 0.965 48 T CB 1.623 70.499 68.868 0.013 0.000 0.927 48 T HN -0.390 7.599 8.240 -0.103 0.188 0.448 49 H N 7.173 126.250 119.070 0.012 0.000 2.562 49 H HA 0.080 4.617 4.556 -0.032 0.000 0.352 49 H C -1.391 173.959 175.328 0.036 0.000 1.125 49 H CA 0.693 56.744 56.048 0.006 0.000 1.379 49 H CB 1.076 30.865 29.762 0.044 0.000 1.464 49 H HN 0.605 8.862 8.280 -0.039 0.000 0.563 50 L N 1.279 122.591 121.223 0.149 0.000 2.431 50 L HA 0.742 5.351 4.340 0.091 -0.214 0.266 50 L C -1.163 175.762 176.870 0.092 0.000 0.978 50 L CA -0.452 54.444 54.840 0.094 0.000 0.822 50 L CB 3.336 45.425 42.059 0.050 0.000 1.310 50 L HN 0.554 8.875 8.230 0.152 0.000 0.409 51 R N 0.916 121.460 120.500 0.073 0.000 2.725 51 R HA 0.852 5.409 4.340 0.058 -0.182 0.277 51 R C -1.888 174.435 176.300 0.039 0.000 0.987 51 R CA -2.449 53.685 56.100 0.057 0.000 0.901 51 R CB 4.240 34.573 30.300 0.055 0.000 1.207 51 R HN 0.588 8.898 8.270 0.067 0.000 0.463 52 L N 0.646 121.887 121.223 0.031 0.000 2.365 52 L HA 0.962 5.492 4.340 0.022 -0.177 0.273 52 L C -1.789 175.092 176.870 0.018 0.000 1.000 52 L CA -1.284 53.569 54.840 0.022 0.000 0.819 52 L CB 2.880 44.950 42.059 0.019 0.000 1.284 52 L HN 0.581 8.830 8.230 0.032 0.000 0.418 53 V N 1.678 121.601 119.914 0.014 0.000 3.012 53 V HA 0.516 4.750 4.120 0.010 -0.107 0.307 53 V C -2.878 173.221 176.094 0.009 0.000 1.166 53 V CA -1.968 60.338 62.300 0.010 0.000 0.974 53 V CB 4.774 36.602 31.823 0.009 0.000 1.040 53 V HN 0.782 8.981 8.190 0.014 0.000 0.428 54 D N 7.117 127.521 120.400 0.007 0.000 2.527 54 D HA 0.908 5.730 4.640 0.006 -0.178 0.233 54 D C -1.351 174.951 176.300 0.004 0.000 1.063 54 D CA -1.694 52.309 54.000 0.006 0.000 0.880 54 D CB 4.665 45.468 40.800 0.006 0.000 1.457 54 D HN 0.058 8.431 8.370 0.006 0.000 0.475 55 I N 1.236 121.809 120.570 0.004 0.000 2.382 55 I HA 0.641 5.005 4.170 0.002 -0.193 0.286 55 I C -0.441 175.678 176.117 0.003 0.000 1.002 55 I CA -2.376 58.926 61.300 0.003 0.000 1.135 55 I CB 0.905 38.907 38.000 0.002 0.000 1.288 55 I HN 0.750 8.854 8.210 0.004 0.108 0.448 56 V N 1.702 121.617 119.914 0.002 0.000 2.966 56 V HA 0.516 4.637 4.120 0.002 0.000 0.317 56 V C 0.297 176.392 176.094 0.002 0.000 1.070 56 V CA -2.754 59.547 62.300 0.002 0.000 1.008 56 V CB 2.628 34.453 31.823 0.002 0.000 1.070 56 V HN 0.562 8.651 8.190 0.002 0.102 0.457 57 E N -4.548 115.653 120.200 0.001 0.000 2.269 57 E HA -0.330 4.021 4.350 0.001 0.000 0.223 57 E C -2.194 174.407 176.600 0.001 0.000 1.244 57 E CA -0.024 56.377 56.400 0.001 0.000 0.713 57 E CB -1.889 27.812 29.700 0.001 0.000 1.178 57 E HN 0.525 8.886 8.360 0.002 0.000 0.370 58 P HA -0.100 4.320 4.420 0.001 0.000 0.271 58 P C -0.372 176.929 177.300 0.001 0.000 1.218 58 P CA -0.285 62.816 63.100 0.001 0.000 0.780 58 P CB 0.536 32.237 31.700 0.002 0.000 0.901 59 T N -1.363 113.191 114.554 0.001 0.000 2.938 59 T HA 0.241 4.592 4.350 0.001 0.000 0.285 59 T C 0.909 175.609 174.700 0.001 0.000 1.028 59 T CA -2.417 59.683 62.100 0.001 0.000 1.005 59 T CB 3.074 71.942 68.868 0.000 0.000 1.157 59 T HN 0.443 8.683 8.240 0.001 0.000 0.550 60 E N 0.749 120.950 120.200 0.001 0.000 2.085 60 E HA -0.339 4.011 4.350 0.001 0.000 0.194 60 E C 1.996 178.597 176.600 0.001 0.000 0.994 60 E CA 3.934 60.334 56.400 0.001 0.000 0.801 60 E CB -0.263 29.438 29.700 0.001 0.000 0.743 60 E HN 0.533 8.894 8.360 0.001 0.000 0.453 61 K N -1.514 118.887 120.400 0.000 0.000 2.103 61 K HA -0.302 4.018 4.320 0.000 0.000 0.207 61 K C 2.305 178.905 176.600 0.000 0.000 1.048 61 K CA 3.147 59.434 56.287 0.000 0.000 0.930 61 K CB -0.231 32.269 32.500 -0.000 0.000 0.716 61 K HN -0.503 7.747 8.250 0.000 0.000 0.444 62 T N 2.181 116.735 114.554 0.000 0.000 2.652 62 T HA -0.298 4.052 4.350 0.000 0.000 0.267 62 T C 2.170 176.871 174.700 0.001 0.000 1.039 62 T CA 4.522 66.622 62.100 0.000 0.000 1.153 62 T CB -0.025 68.843 68.868 0.001 0.000 0.863 62 T HN -0.411 7.735 8.240 0.000 0.094 0.428 63 V N -0.915 118.999 119.914 0.001 0.000 2.343 63 V HA -0.538 3.583 4.120 0.002 0.000 0.247 63 V C 1.341 177.436 176.094 0.001 0.000 1.051 63 V CA 4.026 66.327 62.300 0.001 0.000 1.036 63 V CB -0.342 31.482 31.823 0.002 0.000 0.654 63 V HN -0.499 7.692 8.190 0.001 0.000 0.451 64 D N 0.303 120.703 120.400 0.001 0.000 2.144 64 D HA -0.338 4.303 4.640 0.001 0.000 0.199 64 D C 1.927 178.227 176.300 0.001 0.000 0.984 64 D CA 3.168 57.169 54.000 0.001 0.000 0.834 64 D CB -0.406 40.395 40.800 0.001 0.000 0.955 64 D HN -0.175 8.195 8.370 0.001 0.000 0.465 65 A N -0.323 122.497 122.820 0.000 0.000 1.930 65 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 65 A C 2.139 179.723 177.584 0.000 0.000 1.175 65 A CA 2.949 54.986 52.037 -0.000 0.000 0.627 65 A CB -0.438 18.562 19.000 -0.001 0.000 0.815 65 A HN 0.056 8.129 8.150 0.000 0.078 0.443 66 L N -1.775 119.448 121.223 0.001 0.000 2.093 66 L HA -0.290 4.050 4.340 0.001 0.000 0.208 66 L C 1.860 178.731 176.870 0.002 0.000 1.085 66 L CA 2.960 57.800 54.840 0.001 0.000 0.755 66 L CB -0.051 42.009 42.059 0.002 0.000 0.904 66 L HN -0.167 8.064 8.230 0.001 0.000 0.435 67 M N -3.669 115.932 119.600 0.002 0.000 2.117 67 M HA -0.315 4.167 4.480 0.003 0.000 0.262 67 M C 1.939 178.240 176.300 0.002 0.000 1.065 67 M CA 2.099 57.401 55.300 0.002 0.000 1.114 67 M CB -0.593 32.008 32.600 0.002 0.000 1.361 67 M HN -0.305 7.986 8.290 0.001 0.000 0.408 68 R N -2.506 117.994 120.500 0.001 0.000 2.115 68 R HA -0.170 4.170 4.340 0.001 0.000 0.230 68 R C 0.890 177.191 176.300 0.000 0.000 1.111 68 R CA 1.098 57.198 56.100 0.001 0.000 0.976 68 R CB 0.573 30.873 30.300 0.000 0.000 0.870 68 R HN -0.687 7.583 8.270 0.001 0.000 0.445 69 L N 1.548 122.771 121.223 0.000 0.000 2.559 69 L HA -0.114 4.226 4.340 -0.001 0.000 0.274 69 L C -1.752 175.118 176.870 0.001 0.000 1.205 69 L CA -0.143 54.697 54.840 -0.000 0.000 0.907 69 L CB 0.782 42.840 42.059 -0.001 0.000 1.153 69 L HN -0.593 7.526 8.230 0.000 0.111 0.490 70 D N 5.868 126.268 120.400 0.000 0.000 2.380 70 D HA -0.032 4.610 4.640 0.002 0.000 0.230 70 D C -0.754 175.546 176.300 0.001 0.000 1.154 70 D CA -1.049 52.952 54.000 0.001 0.000 0.859 70 D CB -0.442 40.359 40.800 0.001 0.000 1.045 70 D HN -0.001 8.369 8.370 -0.001 0.000 0.495 71 L N 2.486 123.711 121.223 0.003 0.000 2.305 71 L HA 0.088 4.428 4.340 0.001 0.000 0.281 71 L C 0.409 177.283 176.870 0.007 0.000 1.085 71 L CA -0.552 54.291 54.840 0.004 0.000 0.813 71 L CB 0.746 42.808 42.059 0.006 0.000 1.157 71 L HN 0.054 8.287 8.230 0.004 0.000 0.436 72 A N 3.967 126.791 122.820 0.006 0.000 2.555 72 A HA -0.110 4.214 4.320 0.008 0.000 0.233 72 A C -0.202 177.392 177.584 0.016 0.000 1.060 72 A CA -0.350 51.693 52.037 0.009 0.000 0.759 72 A CB 0.611 19.615 19.000 0.007 0.000 0.995 72 A HN 0.214 8.365 8.150 0.002 0.000 0.506 73 A N 1.559 124.389 122.820 0.017 0.000 2.531 73 A HA -0.224 4.110 4.320 0.022 0.000 0.236 73 A C 1.234 178.839 177.584 0.034 0.000 1.062 73 A CA 0.824 52.875 52.037 0.023 0.000 0.760 73 A CB -0.067 18.946 19.000 0.021 0.000 0.995 73 A HN 0.243 8.402 8.150 0.015 0.000 0.501 74 G N 1.107 109.932 108.800 0.042 0.000 2.176 74 G HA2 -0.215 3.785 3.960 0.067 0.000 0.232 74 G HA3 -0.215 3.787 3.960 0.071 0.000 0.232 74 G C -1.686 173.256 174.900 0.069 0.000 0.986 74 G CA 0.003 45.141 45.100 0.063 0.000 0.643 74 G HN 0.194 8.506 8.290 0.036 0.000 0.522 75 V N -0.463 119.481 119.914 0.050 0.000 2.540 75 V HA 0.509 4.820 4.120 0.066 -0.150 0.302 75 V C -1.669 174.450 176.094 0.042 0.000 1.035 75 V CA -1.519 60.810 62.300 0.050 0.000 0.873 75 V CB 1.696 33.539 31.823 0.034 0.000 0.992 75 V HN -0.758 7.406 8.190 0.040 0.050 0.428 76 D N 7.384 127.812 120.400 0.046 0.000 2.232 76 D HA 0.283 4.941 4.640 0.031 0.000 0.242 76 D C -1.494 174.825 176.300 0.032 0.000 1.093 76 D CA -1.345 52.677 54.000 0.037 0.000 0.845 76 D CB 1.836 42.659 40.800 0.039 0.000 1.124 76 D HN 0.550 8.955 8.370 0.057 0.000 0.467 77 V N -0.236 119.693 119.914 0.024 0.000 2.407 77 V HA 0.679 4.999 4.120 0.023 -0.186 0.291 77 V C -1.370 174.734 176.094 0.017 0.000 1.018 77 V CA -2.443 59.870 62.300 0.021 0.000 0.842 77 V CB 1.391 33.223 31.823 0.016 0.000 0.996 77 V HN 0.150 8.353 8.190 0.022 0.000 0.426 78 Q N 7.466 127.276 119.800 0.017 0.000 2.290 78 Q HA 0.315 4.663 4.340 0.013 0.000 0.259 78 Q C -1.368 174.639 176.000 0.012 0.000 0.941 78 Q CA -0.917 54.895 55.803 0.014 0.000 0.912 78 Q CB 2.229 30.975 28.738 0.015 0.000 1.244 78 Q HN 0.400 8.681 8.270 0.019 0.000 0.441 79 I N -1.404 119.172 120.570 0.010 0.000 2.619 79 I HA 1.032 5.435 4.170 0.009 -0.227 0.292 79 I C -1.142 174.980 176.117 0.007 0.000 1.100 79 I CA -2.421 58.884 61.300 0.009 0.000 1.043 79 I CB 3.526 41.531 38.000 0.008 0.000 1.239 79 I HN 0.226 8.442 8.210 0.010 0.000 0.420 80 S N 4.204 119.908 115.700 0.007 0.000 2.588 80 S HA 0.362 4.835 4.470 0.005 0.000 0.275 80 S C -2.574 172.029 174.600 0.005 0.000 1.130 80 S CA -0.999 57.205 58.200 0.006 0.000 0.855 80 S CB 3.132 66.335 63.200 0.006 0.000 1.116 80 S HN 0.523 8.837 8.310 0.007 0.000 0.472 81 L N 2.582 123.807 121.223 0.004 0.000 2.381 81 L HA 0.838 5.388 4.340 0.004 -0.208 0.274 81 L C -0.859 176.013 176.870 0.003 0.000 0.988 81 L CA -1.078 53.764 54.840 0.004 0.000 0.824 81 L CB 2.225 44.286 42.059 0.003 0.000 1.263 81 L HN 0.268 8.501 8.230 0.004 0.000 0.410 82 G N 0.000 108.802 108.800 0.003 0.000 5.446 82 G HA2 0.000 nan 3.960 nan 0.000 0.244 82 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 82 G CA 0.000 45.102 45.100 0.003 0.000 0.502 82 G HN 0.000 8.292 8.290 0.003 0.000 0.925