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 1e7j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSDKPKRPLS AYMLWLNSAR ESIKRENPGI KVTEVAKRGG ELWRAMKDKS DATA SEQUENCE EWEAKAAKAK DDYDRAVKEF EANG 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 M HA 0.000 4.511 4.480 0.052 0.000 0.000 1 M C 0.000 176.351 176.300 0.085 0.000 0.000 1 M CA 0.000 55.338 55.300 0.063 0.000 0.000 1 M CB 0.000 32.626 32.600 0.043 0.000 0.000 2 S N 3.532 119.272 115.700 0.068 0.000 3.729 2 S HA 0.143 4.670 4.470 0.095 0.000 0.235 2 S C -1.515 173.130 174.600 0.076 0.000 1.367 2 S CA 0.471 58.715 58.200 0.074 0.000 0.907 2 S CB -1.167 62.062 63.200 0.049 0.000 1.471 2 S HN -0.113 8.227 8.310 0.051 0.000 0.476 3 D N 3.235 123.700 120.400 0.109 0.000 2.665 3 D HA 0.181 4.845 4.640 0.040 0.000 0.287 3 D C -2.482 173.849 176.300 0.052 0.000 1.266 3 D CA -0.502 53.535 54.000 0.062 0.000 0.830 3 D CB 1.364 42.186 40.800 0.037 0.000 1.356 3 D HN -0.614 7.835 8.370 0.173 0.025 0.437 4 K N -1.447 118.891 120.400 -0.104 0.000 2.543 4 K HA 0.287 4.129 4.320 -0.797 0.000 0.255 4 K C -2.206 174.202 176.600 -0.320 0.000 0.934 4 K CA -2.158 53.898 56.287 -0.385 0.000 0.810 4 K CB 1.614 33.966 32.500 -0.246 0.000 1.315 4 K HN 0.136 8.339 8.250 -0.078 0.000 0.433 5 P HA 0.195 4.555 4.420 -0.100 0.000 0.276 5 P C -1.180 176.079 177.300 -0.068 0.000 1.252 5 P CA -0.349 62.654 63.100 -0.162 0.000 0.802 5 P CB 1.380 33.001 31.700 -0.131 0.000 1.035 6 K N -0.014 120.394 120.400 0.012 0.000 2.118 6 K HA 0.307 4.609 4.320 -0.030 0.000 0.254 6 K C -0.796 175.797 176.600 -0.011 0.000 0.961 6 K CA -0.964 55.320 56.287 -0.006 0.000 0.876 6 K CB 1.802 34.293 32.500 -0.014 0.000 1.077 6 K HN 0.196 8.466 8.250 0.033 0.000 0.440 7 R N 0.296 120.710 120.500 -0.143 0.000 2.560 7 R HA 0.095 3.945 4.340 -0.817 0.000 0.270 7 R C -1.739 174.346 176.300 -0.358 0.000 1.074 7 R CA -1.849 54.001 56.100 -0.417 0.000 1.140 7 R CB -0.360 29.754 30.300 -0.310 0.000 1.073 7 R HN 0.237 8.442 8.270 -0.108 0.000 0.527 8 P HA 0.126 4.466 4.420 -0.132 0.000 0.280 8 P C -1.289 175.923 177.300 -0.146 0.000 1.386 8 P CA -0.338 62.624 63.100 -0.231 0.000 0.899 8 P CB -0.226 31.344 31.700 -0.217 0.000 1.098 9 L N 5.428 126.601 121.223 -0.083 0.000 2.439 9 L HA 0.239 4.529 4.340 -0.083 0.000 0.261 9 L C 0.180 177.039 176.870 -0.018 0.000 1.153 9 L CA -0.382 54.423 54.840 -0.058 0.000 0.808 9 L CB 0.604 42.638 42.059 -0.041 0.000 1.126 9 L HN -0.165 8.028 8.230 -0.063 0.000 0.460 10 S N -0.767 114.917 115.700 -0.026 0.000 2.693 10 S HA 0.130 4.620 4.470 0.033 0.000 0.276 10 S C 0.758 175.376 174.600 0.029 0.000 1.192 10 S CA -1.667 56.536 58.200 0.006 0.000 0.994 10 S CB 1.331 64.522 63.200 -0.014 0.000 1.012 10 S HN -0.156 8.121 8.310 -0.056 0.000 0.550 11 A N 4.584 127.461 122.820 0.096 0.000 1.897 11 A HA -0.107 4.514 4.320 0.321 -0.108 0.215 11 A C 1.157 178.721 177.584 -0.034 0.000 1.181 11 A CA 2.541 54.714 52.037 0.226 0.000 0.620 11 A CB -0.154 19.105 19.000 0.431 0.000 0.821 11 A HN 0.802 9.015 8.150 0.105 0.000 0.443 12 Y N -1.039 118.926 120.300 -0.559 0.000 2.242 12 Y HA -0.364 3.044 4.550 -1.904 0.000 0.291 12 Y C 1.564 177.164 175.900 -0.501 0.000 1.137 12 Y CA 2.678 60.145 58.100 -1.054 0.000 1.181 12 Y CB -0.411 37.435 38.460 -1.024 0.000 0.989 12 Y HN -0.169 8.025 8.280 -0.144 0.000 0.527 13 M N -1.427 117.953 119.600 -0.368 0.000 2.175 13 M HA -0.335 3.852 4.480 -0.488 0.000 0.264 13 M C 1.397 177.492 176.300 -0.341 0.000 1.063 13 M CA 2.168 57.252 55.300 -0.359 0.000 1.119 13 M CB -0.800 31.680 32.600 -0.201 0.000 1.377 13 M HN -0.005 8.051 8.290 -0.209 0.109 0.415 14 L N -1.964 119.095 121.223 -0.274 0.000 2.093 14 L HA -0.349 3.869 4.340 -0.204 0.000 0.208 14 L C 2.033 178.504 176.870 -0.664 0.000 1.085 14 L CA 2.837 57.504 54.840 -0.289 0.000 0.755 14 L CB -0.516 41.544 42.059 0.003 0.000 0.904 14 L HN -0.535 7.581 8.230 -0.190 0.000 0.435 15 W N 0.354 121.035 121.300 -1.033 0.000 2.418 15 W HA -0.131 3.614 4.660 -1.524 0.000 0.292 15 W C 1.654 177.816 176.519 -0.595 0.000 1.213 15 W CA 3.804 60.497 57.345 -1.088 0.000 1.283 15 W CB 0.152 29.142 29.460 -0.784 0.000 1.119 15 W HN -0.688 7.067 8.180 -0.567 0.086 0.542 16 L N -2.081 118.756 121.223 -0.643 0.000 2.083 16 L HA -0.537 3.313 4.340 -0.817 0.000 0.209 16 L C 1.268 177.801 176.870 -0.561 0.000 1.083 16 L CA 3.118 57.562 54.840 -0.660 0.000 0.752 16 L CB -0.436 41.285 42.059 -0.563 0.000 0.899 16 L HN -0.453 7.449 8.230 -0.548 0.000 0.433 17 N N -3.753 114.674 118.700 -0.455 0.000 2.216 17 N HA -0.158 4.414 4.740 -0.279 0.000 0.183 17 N C 2.467 177.790 175.510 -0.311 0.000 1.017 17 N CA 2.448 55.306 53.050 -0.320 0.000 0.861 17 N CB -0.022 38.327 38.487 -0.230 0.000 0.986 17 N HN -0.718 7.388 8.380 -0.457 0.000 0.428 18 S N 0.542 116.010 115.700 -0.386 0.000 2.395 18 S HA -0.106 4.266 4.470 -0.163 0.000 0.225 18 S C 1.530 175.934 174.600 -0.327 0.000 1.027 18 S CA 2.936 60.972 58.200 -0.273 0.000 0.965 18 S CB 0.163 63.270 63.200 -0.155 0.000 0.812 18 S HN -0.541 7.465 8.310 -0.508 0.000 0.482 19 A N 0.809 123.272 122.820 -0.594 0.000 2.238 19 A HA -0.001 4.102 4.320 -0.362 0.000 0.208 19 A C 0.397 177.739 177.584 -0.403 0.000 1.177 19 A CA 0.560 52.252 52.037 -0.576 0.000 0.804 19 A CB -0.342 17.989 19.000 -1.115 0.000 0.823 19 A HN -0.228 7.412 8.150 -0.849 0.000 0.482 20 R N -1.600 118.689 120.500 -0.352 0.000 2.105 20 R HA -0.376 3.802 4.340 -0.270 0.000 0.239 20 R C 1.422 177.624 176.300 -0.164 0.000 1.135 20 R CA 3.854 59.803 56.100 -0.251 0.000 0.967 20 R CB -0.282 29.888 30.300 -0.217 0.000 0.861 20 R HN -0.528 7.335 8.270 -0.377 0.181 0.442 21 E N -2.121 117.997 120.200 -0.137 0.000 2.077 21 E HA -0.242 4.060 4.350 -0.080 0.000 0.193 21 E C 2.210 178.766 176.600 -0.073 0.000 0.989 21 E CA 2.809 59.155 56.400 -0.089 0.000 0.800 21 E CB -0.530 29.127 29.700 -0.071 0.000 0.746 21 E HN 0.198 8.467 8.360 -0.152 0.000 0.452 22 S N -0.528 115.125 115.700 -0.079 0.000 2.402 22 S HA -0.237 4.213 4.470 -0.033 0.000 0.229 22 S C 1.967 176.542 174.600 -0.042 0.000 1.021 22 S CA 3.674 61.844 58.200 -0.049 0.000 0.974 22 S CB -0.133 63.044 63.200 -0.038 0.000 0.800 22 S HN -0.683 7.564 8.310 -0.106 0.000 0.484 23 I N 0.733 121.263 120.570 -0.067 0.000 2.286 23 I HA -0.418 3.742 4.170 -0.016 0.000 0.245 23 I C 0.884 176.979 176.117 -0.036 0.000 1.104 23 I CA 3.470 64.742 61.300 -0.046 0.000 1.397 23 I CB 0.079 38.035 38.000 -0.072 0.000 1.072 23 I HN -0.738 7.407 8.210 -0.108 0.000 0.417 24 K N -2.174 118.196 120.400 -0.050 0.000 2.486 24 K HA -0.026 4.274 4.320 -0.033 0.000 0.194 24 K C 1.288 177.872 176.600 -0.027 0.000 1.033 24 K CA 1.454 57.717 56.287 -0.039 0.000 1.004 24 K CB -1.057 31.413 32.500 -0.049 0.000 0.798 24 K HN -0.308 7.901 8.250 -0.068 0.000 0.495 25 R N -0.953 119.533 120.500 -0.024 0.000 2.055 25 R HA -0.198 4.132 4.340 -0.016 0.000 0.226 25 R C 2.013 178.308 176.300 -0.008 0.000 1.135 25 R CA 3.320 59.410 56.100 -0.016 0.000 0.959 25 R CB 0.087 30.379 30.300 -0.013 0.000 0.854 25 R HN -0.814 7.387 8.270 -0.028 0.052 0.431 26 E N -2.710 117.487 120.200 -0.004 0.000 2.076 26 E HA -0.103 4.250 4.350 0.004 0.000 0.190 26 E C 0.746 177.348 176.600 0.005 0.000 0.979 26 E CA 1.060 57.463 56.400 0.004 0.000 0.807 26 E CB 0.325 30.033 29.700 0.012 0.000 0.761 26 E HN -0.663 7.693 8.360 -0.006 0.000 0.454 27 N N 1.025 119.726 118.700 0.002 0.000 2.455 27 N HA 0.320 5.064 4.740 0.007 0.000 0.280 27 N C -2.107 173.400 175.510 -0.004 0.000 1.055 27 N CA -1.527 51.525 53.050 0.003 0.000 0.961 27 N CB 0.719 39.209 38.487 0.005 0.000 1.121 27 N HN -0.384 7.995 8.380 -0.001 0.000 0.476 28 P HA 0.012 4.428 4.420 -0.007 0.000 0.266 28 P C -0.316 176.978 177.300 -0.009 0.000 1.586 28 P CA -0.098 62.999 63.100 -0.005 0.000 1.088 28 P CB -0.909 30.790 31.700 -0.003 0.000 1.584 29 G N 4.706 113.498 108.800 -0.013 0.000 2.324 29 G HA2 -0.410 3.541 3.960 -0.014 0.000 0.292 29 G HA3 -0.410 3.537 3.960 -0.021 0.000 0.292 29 G C -0.850 174.040 174.900 -0.018 0.000 1.079 29 G CA 0.205 45.295 45.100 -0.017 0.000 1.026 29 G HN -0.117 8.164 8.290 -0.015 0.000 0.506 30 I N -0.461 120.097 120.570 -0.020 0.000 2.472 30 I HA -0.116 4.045 4.170 -0.014 0.000 0.290 30 I C -0.729 175.371 176.117 -0.027 0.000 1.016 30 I CA 0.102 61.391 61.300 -0.019 0.000 1.348 30 I CB 1.249 39.240 38.000 -0.015 0.000 1.417 30 I HN -0.286 7.911 8.210 -0.022 0.000 0.521 31 K N 7.086 127.472 120.400 -0.024 0.000 2.090 31 K HA 0.222 4.520 4.320 -0.037 0.000 0.249 31 K C 0.642 177.220 176.600 -0.036 0.000 0.995 31 K CA -1.462 54.807 56.287 -0.031 0.000 0.914 31 K CB 0.684 33.170 32.500 -0.024 0.000 1.057 31 K HN 0.074 8.658 8.250 -0.017 -0.344 0.462 32 V N 2.128 122.013 119.914 -0.048 0.000 2.594 32 V HA -0.237 3.837 4.120 -0.076 0.000 0.253 32 V C 0.459 176.526 176.094 -0.046 0.000 1.069 32 V CA 3.152 65.413 62.300 -0.063 0.000 1.082 32 V CB -0.214 31.562 31.823 -0.079 0.000 0.680 32 V HN 0.413 8.574 8.190 -0.048 0.000 0.469 33 T N -3.908 110.629 114.554 -0.028 0.000 2.951 33 T HA -0.214 4.130 4.350 -0.011 0.000 0.268 33 T C 1.618 176.321 174.700 0.004 0.000 1.073 33 T CA 3.206 65.299 62.100 -0.011 0.000 1.134 33 T CB -0.754 68.108 68.868 -0.010 0.000 0.884 33 T HN -0.041 8.159 8.240 -0.028 0.023 0.479 34 E N 0.455 120.656 120.200 0.001 0.000 2.318 34 E HA 0.020 4.381 4.350 0.018 0.000 0.193 34 E C 1.785 178.398 176.600 0.022 0.000 0.998 34 E CA 1.743 58.150 56.400 0.011 0.000 0.859 34 E CB 0.071 29.774 29.700 0.004 0.000 0.812 34 E HN -0.662 7.568 8.360 -0.010 0.125 0.492 35 V N 0.504 120.422 119.914 0.008 0.000 2.667 35 V HA -0.362 3.777 4.120 0.030 0.000 0.252 35 V C 1.084 177.220 176.094 0.069 0.000 1.065 35 V CA 3.533 65.843 62.300 0.015 0.000 1.083 35 V CB -0.566 31.231 31.823 -0.044 0.000 0.692 35 V HN -0.439 7.630 8.190 -0.011 0.114 0.468 36 A N -1.016 121.844 122.820 0.066 0.000 2.015 36 A HA -0.197 4.255 4.320 0.221 0.000 0.219 36 A C 1.665 179.353 177.584 0.173 0.000 1.163 36 A CA 2.727 54.855 52.037 0.152 0.000 0.646 36 A CB -0.625 18.444 19.000 0.116 0.000 0.806 36 A HN -0.436 7.614 8.150 0.030 0.118 0.448 37 K N -1.916 118.547 120.400 0.106 0.000 1.991 37 K HA -0.281 4.084 4.320 0.075 0.000 0.207 37 K C 2.417 179.080 176.600 0.106 0.000 1.045 37 K CA 2.726 59.065 56.287 0.086 0.000 0.937 37 K CB -0.149 32.384 32.500 0.055 0.000 0.720 37 K HN -0.651 7.512 8.250 0.079 0.135 0.438 38 R N -0.700 119.868 120.500 0.114 0.000 2.119 38 R HA -0.104 4.296 4.340 0.100 0.000 0.222 38 R C 2.714 179.130 176.300 0.194 0.000 1.088 38 R CA 1.593 57.767 56.100 0.123 0.000 0.984 38 R CB -0.040 30.320 30.300 0.099 0.000 0.884 38 R HN -0.656 7.673 8.270 0.099 0.000 0.447 39 G N -3.465 105.505 108.800 0.282 0.000 2.813 39 G HA2 0.115 4.510 3.960 0.627 0.000 0.209 39 G HA3 0.115 4.417 3.960 0.569 0.000 0.209 39 G C 0.336 175.491 174.900 0.424 0.000 1.150 39 G CA 0.490 45.894 45.100 0.506 0.000 0.785 39 G HN 0.336 8.771 8.290 0.242 0.000 0.535 40 G N -0.330 108.634 108.800 0.274 0.000 2.511 40 G HA2 -0.107 3.894 3.960 0.068 0.000 0.217 40 G HA3 -0.107 3.888 3.960 0.058 0.000 0.217 40 G C 0.989 175.936 174.900 0.079 0.000 1.133 40 G CA 0.939 46.111 45.100 0.120 0.000 0.792 40 G HN -0.603 7.667 8.290 0.235 0.161 0.539 41 E N 1.379 121.632 120.200 0.090 0.000 2.076 41 E HA -0.157 4.208 4.350 0.025 0.000 0.190 41 E C 2.093 178.707 176.600 0.024 0.000 0.979 41 E CA 2.196 58.626 56.400 0.050 0.000 0.807 41 E CB -0.347 29.390 29.700 0.062 0.000 0.761 41 E HN -0.703 7.703 8.360 0.127 0.030 0.454 42 L N -2.413 118.842 121.223 0.054 0.000 2.109 42 L HA -0.157 4.195 4.340 0.021 0.000 0.207 42 L C 2.087 178.827 176.870 -0.217 0.000 1.086 42 L CA 1.735 56.579 54.840 0.007 0.000 0.760 42 L CB 0.110 42.300 42.059 0.218 0.000 0.910 42 L HN -0.861 7.447 8.230 0.130 0.000 0.437 43 W N -1.511 119.455 121.300 -0.557 0.000 2.350 43 W HA -0.359 3.630 4.660 -1.118 0.000 0.289 43 W C 0.945 177.239 176.519 -0.374 0.000 1.215 43 W CA 2.480 59.411 57.345 -0.690 0.000 1.236 43 W CB 0.150 29.298 29.460 -0.520 0.000 1.130 43 W HN -0.511 7.609 8.180 -0.100 0.000 0.541 44 R N -2.805 117.487 120.500 -0.346 0.000 2.070 44 R HA -0.275 3.801 4.340 -0.440 0.000 0.232 44 R C -0.252 175.845 176.300 -0.339 0.000 1.138 44 R CA 2.135 58.031 56.100 -0.341 0.000 0.936 44 R CB 0.205 30.409 30.300 -0.159 0.000 0.839 44 R HN -0.792 7.360 8.270 -0.159 0.023 0.429 45 A N -2.927 119.752 122.820 -0.235 0.000 2.446 45 A HA 0.281 4.469 4.320 -0.220 0.000 0.282 45 A C -1.750 175.758 177.584 -0.127 0.000 1.102 45 A CA -0.330 51.599 52.037 -0.180 0.000 0.737 45 A CB 1.001 19.934 19.000 -0.112 0.000 1.212 45 A HN -0.472 7.567 8.150 -0.186 0.000 0.434 46 M N -0.623 118.903 119.600 -0.123 0.000 2.701 46 M HA 0.157 4.649 4.480 0.020 0.000 0.189 46 M C -0.042 176.269 176.300 0.019 0.000 2.002 46 M CA 1.196 56.488 55.300 -0.012 0.000 1.262 46 M CB 0.595 33.227 32.600 0.053 0.000 1.322 46 M HN 0.103 8.290 8.290 -0.171 0.000 0.606 47 K N 0.044 120.458 120.400 0.024 0.000 2.366 47 K HA 0.136 4.462 4.320 0.010 0.000 0.312 47 K C -1.324 175.259 176.600 -0.028 0.000 0.967 47 K CA -0.990 55.315 56.287 0.031 0.000 0.868 47 K CB 1.429 33.992 32.500 0.105 0.000 3.506 47 K HN -0.397 7.856 8.250 0.004 0.000 1.211 48 D N 1.429 121.820 120.400 -0.016 0.000 2.177 48 D HA 0.182 4.765 4.640 -0.095 0.000 0.247 48 D C -0.366 175.902 176.300 -0.053 0.000 1.063 48 D CA 0.044 54.000 54.000 -0.074 0.000 0.867 48 D CB 1.698 42.434 40.800 -0.108 0.000 1.168 48 D HN 0.164 8.546 8.370 0.020 0.000 0.445 49 K N 1.190 121.513 120.400 -0.128 0.000 2.284 49 K HA -0.106 4.229 4.320 0.025 0.000 0.198 49 K C 1.047 177.681 176.600 0.057 0.000 1.048 49 K CA 2.096 58.316 56.287 -0.112 0.000 0.987 49 K CB 0.455 32.723 32.500 -0.387 0.000 0.800 49 K HN 0.413 8.569 8.250 -0.157 0.000 0.486 50 S N -0.786 114.894 115.700 -0.033 0.000 2.447 50 S HA -0.284 4.201 4.470 0.026 0.000 0.233 50 S C 1.321 175.889 174.600 -0.053 0.000 1.006 50 S CA 2.542 60.730 58.200 -0.020 0.000 0.957 50 S CB -0.726 62.447 63.200 -0.045 0.000 0.773 50 S HN 0.131 8.367 8.310 -0.075 0.029 0.507 51 E N 2.307 122.396 120.200 -0.185 0.000 2.051 51 E HA -0.240 3.958 4.350 -0.253 0.000 0.192 51 E C 1.805 178.238 176.600 -0.278 0.000 0.991 51 E CA 3.138 59.317 56.400 -0.368 0.000 0.799 51 E CB -0.338 28.908 29.700 -0.756 0.000 0.748 51 E HN 0.156 8.357 8.360 -0.208 0.034 0.449 52 W N -2.727 118.674 121.300 0.168 0.000 2.576 52 W HA -0.157 4.606 4.660 0.172 0.000 0.270 52 W C 2.374 179.003 176.519 0.183 0.000 1.255 52 W CA 2.100 59.575 57.345 0.216 0.000 1.314 52 W CB 0.251 29.941 29.460 0.383 0.000 1.101 52 W HN -0.684 7.443 8.180 -0.089 0.000 0.595 53 E N -0.970 119.437 120.200 0.345 0.000 2.106 53 E HA -0.342 4.165 4.350 0.261 0.000 0.192 53 E C 2.439 179.126 176.600 0.145 0.000 0.984 53 E CA 2.884 59.424 56.400 0.233 0.000 0.806 53 E CB -0.730 29.073 29.700 0.172 0.000 0.750 53 E HN -0.301 8.245 8.360 0.310 0.000 0.458 54 A N -0.440 122.437 122.820 0.095 0.000 1.898 54 A HA -0.321 4.030 4.320 0.051 0.000 0.216 54 A C 1.857 179.481 177.584 0.066 0.000 1.181 54 A CA 3.319 55.389 52.037 0.054 0.000 0.620 54 A CB -0.539 18.466 19.000 0.007 0.000 0.819 54 A HN -0.252 7.944 8.150 0.077 0.000 0.442 55 K N -1.955 118.499 120.400 0.091 0.000 2.217 55 K HA -0.213 4.148 4.320 0.068 0.000 0.202 55 K C 2.211 178.880 176.600 0.115 0.000 1.051 55 K CA 2.740 59.088 56.287 0.101 0.000 0.952 55 K CB -0.001 32.583 32.500 0.139 0.000 0.736 55 K HN -0.587 7.725 8.250 0.104 0.000 0.453 56 A N -0.846 122.060 122.820 0.144 0.000 1.968 56 A HA -0.026 4.353 4.320 0.098 0.000 0.217 56 A C 1.543 179.179 177.584 0.086 0.000 1.169 56 A CA 2.497 54.604 52.037 0.117 0.000 0.638 56 A CB -0.476 18.610 19.000 0.143 0.000 0.812 56 A HN -0.276 7.981 8.150 0.179 0.000 0.446 57 A N -2.076 120.795 122.820 0.085 0.000 1.897 57 A HA -0.333 4.027 4.320 0.066 0.000 0.215 57 A C 1.848 179.468 177.584 0.060 0.000 1.181 57 A CA 2.880 54.957 52.037 0.068 0.000 0.620 57 A CB -0.618 18.419 19.000 0.062 0.000 0.821 57 A HN -0.307 7.900 8.150 0.096 0.000 0.443 58 K N -2.000 118.435 120.400 0.058 0.000 2.097 58 K HA -0.228 4.120 4.320 0.047 0.000 0.205 58 K C 2.129 178.763 176.600 0.057 0.000 1.050 58 K CA 2.322 58.640 56.287 0.051 0.000 0.938 58 K CB -0.183 32.343 32.500 0.044 0.000 0.718 58 K HN -0.335 7.952 8.250 0.062 0.000 0.442 59 A N -1.972 120.884 122.820 0.059 0.000 2.066 59 A HA -0.169 4.187 4.320 0.060 0.000 0.218 59 A C 2.070 179.698 177.584 0.073 0.000 1.157 59 A CA 2.835 54.905 52.037 0.056 0.000 0.670 59 A CB -0.716 18.303 19.000 0.033 0.000 0.804 59 A HN -0.223 7.964 8.150 0.062 0.000 0.453 60 K N -1.365 119.080 120.400 0.073 0.000 2.007 60 K HA -0.238 4.138 4.320 0.094 0.000 0.206 60 K C 1.975 178.649 176.600 0.124 0.000 1.047 60 K CA 2.716 59.059 56.287 0.093 0.000 0.937 60 K CB -0.098 32.445 32.500 0.071 0.000 0.718 60 K HN -0.610 7.532 8.250 0.065 0.147 0.438 61 D N -1.230 119.223 120.400 0.088 0.000 2.194 61 D HA -0.174 4.508 4.640 0.071 0.000 0.204 61 D C 2.239 178.583 176.300 0.073 0.000 0.964 61 D CA 3.901 57.945 54.000 0.072 0.000 0.846 61 D CB -0.090 40.740 40.800 0.051 0.000 0.962 61 D HN -0.666 7.748 8.370 0.073 0.000 0.490 62 D N 0.114 120.564 120.400 0.083 0.000 2.117 62 D HA -0.268 4.402 4.640 0.050 0.000 0.198 62 D C 1.616 177.978 176.300 0.102 0.000 0.982 62 D CA 3.200 57.245 54.000 0.075 0.000 0.828 62 D CB 0.344 41.184 40.800 0.068 0.000 0.967 62 D HN -0.240 8.180 8.370 0.084 0.000 0.464 63 Y N 0.237 120.534 120.300 -0.005 0.000 2.114 63 Y HA -0.431 4.101 4.550 -0.031 0.000 0.284 63 Y C 1.604 177.504 175.900 0.000 0.000 1.143 63 Y CA 3.341 61.433 58.100 -0.013 0.000 1.135 63 Y CB 0.123 38.578 38.460 -0.009 0.000 0.980 63 Y HN -0.674 7.753 8.280 0.245 0.000 0.499 64 D N -1.749 118.667 120.400 0.027 0.000 2.123 64 D HA -0.372 4.171 4.640 -0.162 0.000 0.196 64 D C 2.504 178.757 176.300 -0.080 0.000 0.992 64 D CA 3.514 57.478 54.000 -0.060 0.000 0.833 64 D CB 0.129 40.949 40.800 0.032 0.000 0.954 64 D HN -0.573 7.895 8.370 0.163 0.000 0.455 65 R N -1.125 119.357 120.500 -0.030 0.000 2.073 65 R HA -0.326 4.003 4.340 -0.018 0.000 0.229 65 R C 1.908 178.190 176.300 -0.030 0.000 1.120 65 R CA 2.790 58.879 56.100 -0.020 0.000 0.967 65 R CB 0.090 30.393 30.300 0.004 0.000 0.862 65 R HN -0.434 7.837 8.270 0.002 0.000 0.436 66 A N -1.781 121.013 122.820 -0.042 0.000 2.016 66 A HA -0.144 4.177 4.320 0.002 0.000 0.217 66 A C 1.981 179.545 177.584 -0.033 0.000 1.162 66 A CA 2.577 54.596 52.037 -0.029 0.000 0.662 66 A CB -0.143 18.837 19.000 -0.032 0.000 0.812 66 A HN -0.245 7.882 8.150 -0.039 0.000 0.450 67 V N -4.039 115.793 119.914 -0.137 0.000 2.809 67 V HA -0.365 3.773 4.120 0.029 0.000 0.256 67 V C 1.340 177.435 176.094 0.000 0.000 1.080 67 V CA 3.093 65.332 62.300 -0.101 0.000 1.102 67 V CB -0.770 30.849 31.823 -0.340 0.000 0.705 67 V HN -0.144 7.906 8.190 -0.233 0.000 0.475 68 K N -0.058 120.326 120.400 -0.028 0.000 2.057 68 K HA -0.277 4.034 4.320 -0.015 0.000 0.206 68 K C 1.859 178.471 176.600 0.021 0.000 1.050 68 K CA 2.794 59.075 56.287 -0.009 0.000 0.935 68 K CB -0.575 31.916 32.500 -0.016 0.000 0.715 68 K HN -0.711 7.477 8.250 -0.056 0.029 0.439 69 E N -1.645 118.581 120.200 0.045 0.000 2.112 69 E HA -0.236 4.131 4.350 0.030 0.000 0.190 69 E C 2.221 178.878 176.600 0.095 0.000 0.979 69 E CA 2.352 58.786 56.400 0.057 0.000 0.814 69 E CB -0.566 29.170 29.700 0.060 0.000 0.762 69 E HN -0.658 7.726 8.360 0.040 0.000 0.460 70 F N 2.316 122.244 119.950 -0.036 0.000 2.113 70 F HA -0.255 4.261 4.527 -0.018 0.000 0.297 70 F C 1.180 176.964 175.800 -0.026 0.000 1.103 70 F CA 3.147 61.130 58.000 -0.028 0.000 1.248 70 F CB 0.577 39.557 39.000 -0.033 0.000 0.999 70 F HN -0.235 8.138 8.300 0.246 0.075 0.475 71 E N -3.975 116.220 120.200 -0.008 0.000 2.371 71 E HA -0.221 3.987 4.350 -0.237 0.000 0.194 71 E C 0.856 177.399 176.600 -0.095 0.000 1.012 71 E CA 1.139 57.478 56.400 -0.102 0.000 0.860 71 E CB 0.139 29.834 29.700 -0.008 0.000 0.811 71 E HN -0.314 8.117 8.360 0.119 0.000 0.502 72 A N -0.503 122.283 122.820 -0.056 0.000 1.831 72 A HA -0.051 4.242 4.320 -0.045 0.000 0.213 72 A C 0.342 177.887 177.584 -0.066 0.000 1.223 72 A CA 1.429 53.438 52.037 -0.047 0.000 0.604 72 A CB 0.447 19.434 19.000 -0.022 0.000 0.878 72 A HN -0.630 7.378 8.150 -0.025 0.127 0.450 73 N N 0.337 119.000 118.700 -0.063 0.000 2.485 73 N HA 0.066 4.767 4.740 -0.066 0.000 0.243 73 N C -1.414 174.024 175.510 -0.121 0.000 0.987 73 N CA -0.565 52.445 53.050 -0.067 0.000 0.940 73 N CB 0.209 38.678 38.487 -0.030 0.000 1.122 73 N HN -0.419 7.935 8.380 -0.043 0.000 0.509 74 G N 0.000 108.703 108.800 -0.161 0.000 0.000 74 G HA2 0.000 nan 3.960 nan 0.000 0.000 74 G HA3 0.000 3.850 3.960 -0.183 0.000 0.000 74 G CA 0.000 44.952 45.100 -0.246 0.000 0.000 74 G HN 0.000 8.213 8.290 -0.128 0.000 0.000