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 2dmn_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKKR KGNLPAESVK ILRDWMYKHR FKAYPSEEEK QMLSEKTNLS DATA SEQUENCE LLQISNWFIN ARRRILPDML QQRRNDPSGP SSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 S N 0.303 116.003 115.700 -0.000 0.000 2.570 2 S HA 0.907 5.377 4.470 -0.001 0.000 0.286 2 S C -0.526 174.073 174.600 -0.002 0.000 1.099 2 S CA -0.478 57.721 58.200 -0.001 0.000 0.913 2 S CB 2.273 65.473 63.200 -0.001 0.000 1.085 2 S HN 0.698 9.008 8.310 -0.000 0.000 0.480 3 S N -0.340 115.359 115.700 -0.002 0.000 2.643 3 S HA 0.741 5.210 4.470 -0.003 0.000 0.266 3 S C -1.881 172.717 174.600 -0.004 0.000 1.130 3 S CA -0.343 57.856 58.200 -0.003 0.000 0.817 3 S CB 0.840 64.038 63.200 -0.002 0.000 1.107 3 S HN 0.510 8.819 8.310 -0.002 0.000 0.471 4 G N 0.894 109.692 108.800 -0.004 0.000 2.495 4 G HA2 0.590 4.546 3.960 -0.006 0.000 0.294 4 G HA3 0.590 4.546 3.960 -0.005 0.000 0.294 4 G C -2.343 172.554 174.900 -0.005 0.000 1.397 4 G CA -0.286 44.811 45.100 -0.005 0.000 0.790 4 G HN 0.392 8.680 8.290 -0.004 0.000 0.486 5 S N -1.655 114.042 115.700 -0.006 0.000 2.685 5 S HA 0.341 4.808 4.470 -0.005 0.000 0.282 5 S C -1.294 173.302 174.600 -0.006 0.000 1.159 5 S CA -0.443 57.754 58.200 -0.006 0.000 0.833 5 S CB 1.097 64.292 63.200 -0.007 0.000 1.151 5 S HN -0.124 8.182 8.310 -0.007 0.000 0.485 6 S N -0.231 115.466 115.700 -0.006 0.000 2.661 6 S HA 0.842 5.308 4.470 -0.006 0.000 0.285 6 S C -1.943 172.654 174.600 -0.005 0.000 1.138 6 S CA -0.267 57.930 58.200 -0.005 0.000 0.855 6 S CB 2.332 65.530 63.200 -0.004 0.000 1.136 6 S HN 0.312 8.619 8.310 -0.005 0.000 0.484 7 G N 0.241 109.039 108.800 -0.004 0.000 2.617 7 G HA2 -0.026 3.932 3.960 -0.004 0.000 0.305 7 G HA3 -0.026 3.931 3.960 -0.006 0.000 0.305 7 G C -1.965 172.934 174.900 -0.002 0.000 1.436 7 G CA 0.009 45.107 45.100 -0.004 0.000 1.036 7 G HN -0.130 8.158 8.290 -0.004 0.000 0.589 8 K N 1.924 122.324 120.400 -0.001 0.000 2.502 8 K HA 0.403 4.724 4.320 0.002 0.000 0.254 8 K C -0.801 175.800 176.600 0.001 0.000 0.947 8 K CA -0.764 55.524 56.287 0.001 0.000 0.834 8 K CB 0.883 33.385 32.500 0.002 0.000 1.112 8 K HN 0.154 8.403 8.250 -0.001 0.000 0.427 9 K N 1.334 121.735 120.400 0.003 0.000 2.533 9 K HA 0.307 4.629 4.320 0.003 0.000 0.284 9 K C -1.746 174.857 176.600 0.006 0.000 1.025 9 K CA -0.523 55.766 56.287 0.003 0.000 0.900 9 K CB 2.564 35.064 32.500 0.000 0.000 1.519 9 K HN 0.143 8.396 8.250 0.004 0.000 0.432 10 R N 0.645 121.149 120.500 0.007 0.000 2.502 10 R HA 0.342 4.690 4.340 0.014 0.000 0.300 10 R C -0.812 175.494 176.300 0.010 0.000 0.984 10 R CA -0.470 55.636 56.100 0.011 0.000 0.882 10 R CB 0.604 30.910 30.300 0.011 0.000 1.180 10 R HN 0.357 8.630 8.270 0.005 0.000 0.444 11 K N 3.246 123.654 120.400 0.014 0.000 2.556 11 K HA 0.133 4.460 4.320 0.012 0.000 0.274 11 K C 0.008 176.621 176.600 0.022 0.000 0.966 11 K CA -0.694 55.601 56.287 0.014 0.000 0.865 11 K CB 1.469 33.973 32.500 0.007 0.000 1.444 11 K HN 0.143 8.403 8.250 0.018 0.000 0.433 12 G N 0.537 109.351 108.800 0.023 0.000 2.608 12 G HA2 -0.033 3.949 3.960 0.037 0.000 0.212 12 G HA3 -0.033 3.944 3.960 0.030 0.000 0.212 12 G C -0.237 174.692 174.900 0.047 0.000 1.572 12 G CA -0.625 44.495 45.100 0.033 0.000 1.064 12 G HN 0.041 8.341 8.290 0.017 0.000 0.556 13 N N -1.005 117.730 118.700 0.058 0.000 2.178 13 N HA -0.155 4.667 4.740 0.136 0.000 0.217 13 N C -0.662 174.878 175.510 0.049 0.000 1.342 13 N CA 0.727 53.831 53.050 0.090 0.000 0.884 13 N CB 0.862 39.405 38.487 0.095 0.000 1.105 13 N HN 0.070 8.480 8.380 0.050 0.000 0.444 14 L N -0.655 120.588 121.223 0.033 0.000 2.344 14 L HA 0.318 4.627 4.340 -0.052 0.000 0.272 14 L C -2.008 174.826 176.870 -0.060 0.000 1.035 14 L CA -2.799 52.002 54.840 -0.065 0.000 0.807 14 L CB 0.241 42.169 42.059 -0.218 0.000 1.237 14 L HN 0.092 8.383 8.230 0.103 0.000 0.442 15 P HA 0.061 4.462 4.420 -0.031 0.000 0.271 15 P C 0.093 177.350 177.300 -0.072 0.000 1.220 15 P CA -0.499 62.568 63.100 -0.054 0.000 0.768 15 P CB 0.693 32.363 31.700 -0.050 0.000 0.848 16 A N 7.065 129.859 122.820 -0.044 0.000 1.883 16 A HA -0.507 3.789 4.320 -0.040 0.000 0.222 16 A C 2.262 179.806 177.584 -0.066 0.000 1.339 16 A CA 3.796 55.806 52.037 -0.044 0.000 0.692 16 A CB -0.596 18.391 19.000 -0.022 0.000 0.845 16 A HN 0.629 8.763 8.150 -0.026 0.000 0.467 17 E N -2.246 117.922 120.200 -0.054 0.000 2.200 17 E HA -0.343 3.980 4.350 -0.046 0.000 0.211 17 E C 2.483 179.036 176.600 -0.079 0.000 1.048 17 E CA 3.367 59.734 56.400 -0.055 0.000 0.851 17 E CB -0.482 29.192 29.700 -0.044 0.000 0.747 17 E HN 0.489 8.824 8.360 -0.042 0.000 0.462 18 S N -1.561 114.077 115.700 -0.104 0.000 2.362 18 S HA -0.190 4.209 4.470 -0.119 0.000 0.221 18 S C 2.146 176.611 174.600 -0.226 0.000 1.032 18 S CA 3.006 61.118 58.200 -0.146 0.000 0.973 18 S CB 0.001 63.109 63.200 -0.152 0.000 0.849 18 S HN -0.258 7.883 8.310 -0.095 0.112 0.465 19 V N 3.144 122.896 119.914 -0.270 0.000 2.278 19 V HA -0.643 3.041 4.120 -0.726 0.000 0.251 19 V C 1.097 177.030 176.094 -0.269 0.000 1.062 19 V CA 4.514 66.571 62.300 -0.406 0.000 1.038 19 V CB -0.498 31.180 31.823 -0.241 0.000 0.646 19 V HN 0.261 8.150 8.190 -0.209 0.176 0.447 20 K N -0.159 120.161 120.400 -0.132 0.000 2.127 20 K HA -0.436 3.863 4.320 -0.035 0.000 0.212 20 K C 2.236 178.807 176.600 -0.048 0.000 1.050 20 K CA 3.672 59.921 56.287 -0.064 0.000 0.929 20 K CB -0.260 32.212 32.500 -0.046 0.000 0.715 20 K HN -0.087 8.091 8.250 -0.116 0.002 0.457 21 I N -1.838 118.682 120.570 -0.083 0.000 2.179 21 I HA -0.440 3.738 4.170 0.014 0.000 0.242 21 I C 2.133 178.246 176.117 -0.007 0.000 1.088 21 I CA 3.611 64.888 61.300 -0.039 0.000 1.357 21 I CB -0.082 37.875 38.000 -0.071 0.000 1.051 21 I HN -0.415 7.616 8.210 -0.117 0.108 0.409 22 L N -1.846 119.273 121.223 -0.173 0.000 2.023 22 L HA -0.427 3.933 4.340 0.032 0.000 0.205 22 L C 2.126 179.076 176.870 0.134 0.000 1.073 22 L CA 3.011 57.743 54.840 -0.180 0.000 0.745 22 L CB -0.747 40.736 42.059 -0.960 0.000 0.900 22 L HN -0.284 7.670 8.230 -0.307 0.091 0.435 23 R N -0.843 119.697 120.500 0.067 0.000 2.103 23 R HA -0.511 4.090 4.340 0.434 0.000 0.234 23 R C 2.087 178.557 176.300 0.284 0.000 1.132 23 R CA 4.253 60.514 56.100 0.269 0.000 0.925 23 R CB -0.403 30.000 30.300 0.171 0.000 0.842 23 R HN 0.401 8.476 8.270 -0.144 0.109 0.430 24 D N -1.544 118.969 120.400 0.188 0.000 2.200 24 D HA -0.325 4.385 4.640 0.117 0.000 0.192 24 D C 1.776 178.259 176.300 0.305 0.000 1.008 24 D CA 3.642 57.753 54.000 0.186 0.000 0.872 24 D CB -0.244 40.636 40.800 0.134 0.000 0.923 24 D HN -0.035 8.405 8.370 0.116 0.000 0.447 25 W N -1.571 119.859 121.300 0.217 0.000 2.443 25 W HA -0.268 4.572 4.660 0.301 0.000 0.296 25 W C 1.392 178.159 176.519 0.414 0.000 1.202 25 W CA 2.864 60.408 57.345 0.332 0.000 1.312 25 W CB 0.582 30.247 29.460 0.341 0.000 1.120 25 W HN -0.937 7.446 8.180 0.518 0.108 0.536 26 M N 1.369 121.458 119.600 0.816 0.000 2.346 26 M HA -0.581 4.322 4.480 0.706 0.000 0.263 26 M C 0.549 176.946 176.300 0.163 0.000 1.064 26 M CA 3.602 59.276 55.300 0.623 0.000 1.083 26 M CB -0.059 32.944 32.600 0.672 0.000 1.399 26 M HN 0.193 8.916 8.290 0.857 0.081 0.435 27 Y N -0.436 119.864 120.300 -0.000 0.000 2.114 27 Y HA -0.342 4.129 4.550 -0.132 0.000 0.284 27 Y C 2.770 178.473 175.900 -0.327 0.000 1.119 27 Y CA 3.190 61.208 58.100 -0.137 0.000 1.108 27 Y CB -0.091 38.320 38.460 -0.083 0.000 0.995 27 Y HN 0.163 8.598 8.280 0.324 0.039 0.491 28 K N -1.943 118.237 120.400 -0.367 0.000 2.113 28 K HA -0.341 3.602 4.320 -0.628 0.000 0.208 28 K C 2.152 178.253 176.600 -0.831 0.000 1.047 28 K CA 3.227 59.139 56.287 -0.625 0.000 0.928 28 K CB -0.088 32.080 32.500 -0.554 0.000 0.716 28 K HN -0.582 7.629 8.250 -0.065 0.000 0.446 29 H N -4.497 114.177 119.070 -0.660 0.000 2.551 29 H HA 0.312 4.679 4.556 -0.315 0.000 0.271 29 H C 0.671 175.724 175.328 -0.457 0.000 0.984 29 H CA -0.074 55.600 56.048 -0.623 0.000 1.164 29 H CB 0.280 29.278 29.762 -1.273 0.000 1.437 29 H HN -0.336 7.485 8.280 -0.733 0.019 0.550 30 R N -0.540 119.690 120.500 -0.450 0.000 2.198 30 R HA -0.349 3.963 4.340 -0.142 -0.057 0.258 30 R C 0.240 176.399 176.300 -0.235 0.000 1.173 30 R CA 3.071 58.974 56.100 -0.328 0.000 0.991 30 R CB -1.471 28.558 30.300 -0.451 0.000 0.879 30 R HN -0.167 7.531 8.270 -0.559 0.236 0.460 31 F N -1.975 117.905 119.950 -0.117 0.000 2.085 31 F HA -0.346 4.141 4.527 -0.066 0.000 0.299 31 F C 1.766 177.563 175.800 -0.004 0.000 1.096 31 F CA 2.442 60.404 58.000 -0.064 0.000 1.227 31 F CB -0.199 38.762 39.000 -0.065 0.000 0.983 31 F HN -0.443 7.309 8.300 -0.858 0.033 0.482 32 K N -4.768 115.756 120.400 0.206 0.000 2.435 32 K HA 0.094 4.555 4.320 0.235 0.000 0.199 32 K C 0.379 177.027 176.600 0.081 0.000 1.153 32 K CA 0.189 56.609 56.287 0.222 0.000 0.974 32 K CB 2.135 34.807 32.500 0.287 0.000 0.997 32 K HN 0.202 8.563 8.250 0.188 0.001 0.547 33 A N 0.260 123.094 122.820 0.024 0.000 2.783 33 A HA -0.349 4.094 4.320 0.205 0.000 0.292 33 A C -2.072 175.405 177.584 -0.179 0.000 1.495 33 A CA 1.252 53.294 52.037 0.009 0.000 0.787 33 A CB -1.586 17.358 19.000 -0.093 0.000 1.017 33 A HN 0.264 8.272 8.150 0.036 0.164 0.516 34 Y N -2.902 117.540 120.300 0.236 0.000 2.488 34 Y HA 0.264 4.739 4.550 -0.126 0.000 0.330 34 Y C -1.849 174.112 175.900 0.101 0.000 1.013 34 Y CA -3.262 54.872 58.100 0.056 0.000 1.304 34 Y CB 1.115 39.599 38.460 0.039 0.000 1.098 34 Y HN -0.165 8.280 8.280 0.308 0.020 0.498 35 P HA 0.051 4.465 4.420 -0.009 0.000 0.273 35 P C -1.484 175.699 177.300 -0.195 0.000 1.250 35 P CA -0.783 62.082 63.100 -0.392 0.000 0.793 35 P CB 0.893 31.809 31.700 -1.307 0.000 1.011 36 S N -1.059 114.543 115.700 -0.164 0.000 2.593 36 S HA 0.182 4.610 4.470 -0.070 0.000 0.297 36 S C 1.226 175.755 174.600 -0.119 0.000 1.112 36 S CA -1.310 56.834 58.200 -0.093 0.000 1.043 36 S CB 2.251 65.432 63.200 -0.032 0.000 1.054 36 S HN -0.033 8.162 8.310 -0.193 0.000 0.516 37 E N 3.488 123.640 120.200 -0.079 0.000 2.236 37 E HA -0.516 3.789 4.350 -0.074 0.000 0.205 37 E C 1.737 178.293 176.600 -0.073 0.000 1.028 37 E CA 3.851 60.210 56.400 -0.068 0.000 0.827 37 E CB -0.193 29.482 29.700 -0.042 0.000 0.735 37 E HN 0.765 9.089 8.360 -0.060 0.000 0.470 38 E N -2.121 118.038 120.200 -0.068 0.000 2.033 38 E HA -0.200 4.122 4.350 -0.046 0.000 0.189 38 E C 2.391 178.935 176.600 -0.094 0.000 0.979 38 E CA 2.697 59.063 56.400 -0.057 0.000 0.802 38 E CB -0.838 28.845 29.700 -0.027 0.000 0.763 38 E HN 0.347 8.628 8.360 -0.060 0.043 0.449 39 E N -0.817 119.294 120.200 -0.148 0.000 2.038 39 E HA -0.340 3.903 4.350 -0.179 0.000 0.195 39 E C 2.329 178.744 176.600 -0.309 0.000 1.000 39 E CA 2.789 59.026 56.400 -0.271 0.000 0.803 39 E CB -0.622 28.780 29.700 -0.496 0.000 0.750 39 E HN -0.277 7.935 8.360 -0.130 0.071 0.448 40 K N -1.068 119.158 120.400 -0.291 0.000 1.978 40 K HA -0.401 3.788 4.320 -0.219 0.000 0.214 40 K C 2.388 178.916 176.600 -0.118 0.000 1.049 40 K CA 3.192 59.360 56.287 -0.199 0.000 0.939 40 K CB -0.470 31.943 32.500 -0.145 0.000 0.721 40 K HN -0.152 7.924 8.250 -0.289 0.000 0.441 41 Q N -1.188 118.557 119.800 -0.091 0.000 2.217 41 Q HA -0.321 3.990 4.340 -0.049 0.000 0.209 41 Q C 2.222 178.188 176.000 -0.057 0.000 0.988 41 Q CA 2.728 58.495 55.803 -0.059 0.000 0.878 41 Q CB -0.610 28.100 28.738 -0.046 0.000 0.909 41 Q HN -0.549 7.663 8.270 -0.096 0.000 0.424 42 M N -0.472 119.086 119.600 -0.070 0.000 2.077 42 M HA -0.294 4.166 4.480 -0.033 0.000 0.261 42 M C 2.338 178.607 176.300 -0.053 0.000 1.070 42 M CA 3.384 58.653 55.300 -0.051 0.000 1.125 42 M CB 0.011 32.584 32.600 -0.045 0.000 1.339 42 M HN -0.419 7.694 8.290 -0.092 0.121 0.409 43 L N -0.332 120.841 121.223 -0.083 0.000 2.046 43 L HA -0.436 3.874 4.340 -0.050 0.000 0.208 43 L C 2.001 178.830 176.870 -0.068 0.000 1.077 43 L CA 3.191 57.986 54.840 -0.075 0.000 0.747 43 L CB -0.820 41.177 42.059 -0.104 0.000 0.896 43 L HN 0.174 8.330 8.230 -0.122 0.000 0.432 44 S N -0.894 114.766 115.700 -0.066 0.000 2.440 44 S HA -0.350 4.082 4.470 -0.063 0.000 0.240 44 S C 2.353 176.926 174.600 -0.046 0.000 1.014 44 S CA 3.556 61.723 58.200 -0.055 0.000 0.980 44 S CB -0.306 62.868 63.200 -0.042 0.000 0.775 44 S HN 0.523 8.790 8.310 -0.071 0.000 0.499 45 E N 0.380 120.556 120.200 -0.039 0.000 2.152 45 E HA -0.148 4.185 4.350 -0.027 0.000 0.192 45 E C 1.308 177.890 176.600 -0.030 0.000 0.983 45 E CA 2.154 58.536 56.400 -0.030 0.000 0.818 45 E CB -0.003 29.683 29.700 -0.022 0.000 0.758 45 E HN -0.509 7.662 8.360 -0.042 0.164 0.467 46 K N -2.517 117.862 120.400 -0.035 0.000 2.098 46 K HA -0.055 4.249 4.320 -0.027 0.000 0.203 46 K C 1.853 178.422 176.600 -0.050 0.000 1.051 46 K CA 2.266 58.532 56.287 -0.035 0.000 0.957 46 K CB 0.690 33.173 32.500 -0.028 0.000 0.738 46 K HN -0.114 7.995 8.250 -0.039 0.118 0.447 47 T N -5.662 108.851 114.554 -0.069 0.000 3.014 47 T HA -0.101 4.195 4.350 -0.091 0.000 0.263 47 T C 0.632 175.288 174.700 -0.073 0.000 1.078 47 T CA 0.791 62.837 62.100 -0.091 0.000 1.135 47 T CB 1.112 69.897 68.868 -0.139 0.000 0.895 47 T HN 0.006 8.205 8.240 -0.070 0.000 0.480 48 N N 0.193 118.859 118.700 -0.057 0.000 2.815 48 N HA -0.386 4.410 4.740 -0.036 -0.078 0.248 48 N C -1.514 173.970 175.510 -0.043 0.000 1.110 48 N CA 1.270 54.294 53.050 -0.043 0.000 0.699 48 N CB -1.780 36.685 38.487 -0.038 0.000 1.040 48 N HN -0.007 8.228 8.380 -0.055 0.112 0.555 49 L N -4.345 116.849 121.223 -0.049 0.000 2.491 49 L HA 0.261 4.580 4.340 -0.035 0.000 0.264 49 L C -1.029 175.827 176.870 -0.024 0.000 1.053 49 L CA -1.484 53.332 54.840 -0.041 0.000 0.858 49 L CB 2.034 44.057 42.059 -0.059 0.000 1.519 49 L HN -0.753 7.443 8.230 -0.056 0.000 0.508 50 S N -1.171 114.523 115.700 -0.010 0.000 2.451 50 S HA 0.219 4.685 4.470 -0.007 0.000 0.301 50 S C 1.276 175.883 174.600 0.011 0.000 1.116 50 S CA -1.277 56.923 58.200 -0.001 0.000 1.093 50 S CB 1.234 64.438 63.200 0.005 0.000 1.017 50 S HN -0.089 8.217 8.310 -0.006 0.000 0.482 51 L N 5.646 126.872 121.223 0.004 0.000 2.113 51 L HA -0.427 3.915 4.340 0.004 0.000 0.221 51 L C 0.725 177.616 176.870 0.035 0.000 1.084 51 L CA 3.425 58.270 54.840 0.009 0.000 0.787 51 L CB -0.302 41.755 42.059 -0.004 0.000 0.893 51 L HN 0.736 8.963 8.230 -0.004 0.000 0.440 52 L N -2.969 118.275 121.223 0.034 0.000 2.012 52 L HA -0.426 3.944 4.340 0.050 0.000 0.210 52 L C 1.845 178.762 176.870 0.079 0.000 1.073 52 L CA 3.122 57.992 54.840 0.049 0.000 0.748 52 L CB -0.536 41.545 42.059 0.036 0.000 0.891 52 L HN -0.311 7.918 8.230 0.023 0.014 0.431 53 Q N -1.474 118.369 119.800 0.072 0.000 2.079 53 Q HA -0.433 3.971 4.340 0.107 0.000 0.200 53 Q C 2.518 178.614 176.000 0.160 0.000 0.974 53 Q CA 3.203 59.064 55.803 0.097 0.000 0.840 53 Q CB -0.151 28.619 28.738 0.054 0.000 0.898 53 Q HN -0.037 8.173 8.270 0.049 0.089 0.430 54 I N 0.122 120.774 120.570 0.138 0.000 2.052 54 I HA -0.539 3.739 4.170 0.180 0.000 0.235 54 I C 2.001 178.394 176.117 0.460 0.000 1.046 54 I CA 2.879 64.316 61.300 0.228 0.000 1.308 54 I CB -1.344 36.739 38.000 0.139 0.000 1.031 54 I HN 0.084 8.344 8.210 0.084 0.000 0.395 55 S N -0.288 115.597 115.700 0.309 0.000 2.374 55 S HA -0.523 4.168 4.470 0.368 0.000 0.227 55 S C 2.007 176.809 174.600 0.336 0.000 1.037 55 S CA 3.959 62.343 58.200 0.308 0.000 1.024 55 S CB -0.030 63.253 63.200 0.138 0.000 0.861 55 S HN -0.296 8.124 8.310 0.183 0.000 0.456 56 N N 1.692 120.539 118.700 0.245 0.000 2.061 56 N HA -0.368 4.463 4.740 0.152 0.000 0.193 56 N C 1.683 177.325 175.510 0.219 0.000 1.030 56 N CA 2.824 55.990 53.050 0.193 0.000 0.856 56 N CB -0.511 38.065 38.487 0.148 0.000 1.023 56 N HN -0.489 8.015 8.380 0.207 0.000 0.424 57 W N 0.872 122.219 121.300 0.079 0.000 2.358 57 W HA -0.380 4.276 4.660 -0.006 0.000 0.303 57 W C 1.732 178.244 176.519 -0.012 0.000 1.208 57 W CA 3.796 61.140 57.345 -0.000 0.000 1.274 57 W CB -0.064 29.350 29.460 -0.075 0.000 1.138 57 W HN 0.208 8.647 8.180 0.431 0.000 0.515 58 F N -1.794 118.191 119.950 0.058 0.000 2.126 58 F HA -0.537 3.583 4.527 -0.677 0.000 0.299 58 F C 2.319 177.952 175.800 -0.279 0.000 1.096 58 F CA 4.777 62.643 58.000 -0.225 0.000 1.255 58 F CB -0.330 38.714 39.000 0.074 0.000 0.997 58 F HN -0.520 8.100 8.300 0.670 0.082 0.479 59 I N -1.573 119.042 120.570 0.075 0.000 2.044 59 I HA -0.670 3.554 4.170 0.091 0.000 0.234 59 I C 1.002 177.067 176.117 -0.087 0.000 1.031 59 I CA 4.356 65.677 61.300 0.036 0.000 1.305 59 I CB -0.392 37.650 38.000 0.071 0.000 1.026 59 I HN -0.325 7.897 8.210 0.178 0.095 0.392 60 N N -2.233 116.387 118.700 -0.133 0.000 2.223 60 N HA -0.245 4.432 4.740 -0.105 0.000 0.185 60 N C 2.554 177.887 175.510 -0.294 0.000 1.016 60 N CA 2.691 55.642 53.050 -0.165 0.000 0.863 60 N CB 0.927 39.338 38.487 -0.127 0.000 0.983 60 N HN -0.748 7.573 8.380 -0.099 0.000 0.429 61 A N 1.364 123.843 122.820 -0.569 0.000 1.972 61 A HA -0.260 3.682 4.320 -0.630 0.000 0.219 61 A C 1.792 179.091 177.584 -0.475 0.000 1.169 61 A CA 2.843 54.396 52.037 -0.807 0.000 0.635 61 A CB -0.535 17.275 19.000 -1.983 0.000 0.810 61 A HN 0.496 8.153 8.150 -0.631 0.114 0.446 62 R N -4.025 116.272 120.500 -0.339 0.000 2.339 62 R HA -0.170 4.061 4.340 -0.182 0.000 0.199 62 R C 1.226 177.450 176.300 -0.126 0.000 1.018 62 R CA 1.436 57.421 56.100 -0.191 0.000 1.036 62 R CB -0.025 30.180 30.300 -0.158 0.000 0.899 62 R HN 0.210 8.062 8.270 -0.337 0.215 0.473 63 R N -3.659 116.761 120.500 -0.134 0.000 2.282 63 R HA 0.058 4.363 4.340 -0.058 0.000 0.195 63 R C 0.448 176.701 176.300 -0.078 0.000 0.909 63 R CA 1.399 57.450 56.100 -0.083 0.000 1.039 63 R CB 0.596 30.855 30.300 -0.068 0.000 1.015 63 R HN -0.132 7.801 8.270 -0.187 0.226 0.513 64 R N -2.874 117.562 120.500 -0.107 0.000 2.428 64 R HA 0.138 4.445 4.340 -0.055 0.000 0.193 64 R C 1.396 177.651 176.300 -0.075 0.000 0.852 64 R CA 1.346 57.398 56.100 -0.080 0.000 1.055 64 R CB 2.072 32.325 30.300 -0.078 0.000 1.343 64 R HN -0.562 7.499 8.270 -0.156 0.115 0.655 65 I N 0.093 120.593 120.570 -0.117 0.000 2.185 65 I HA -0.362 3.787 4.170 -0.035 0.000 0.235 65 I C 1.348 177.437 176.117 -0.047 0.000 1.069 65 I CA 3.686 64.940 61.300 -0.077 0.000 1.354 65 I CB 0.357 38.285 38.000 -0.120 0.000 1.093 65 I HN 0.301 8.296 8.210 -0.183 0.105 0.411 66 L N 0.529 121.706 121.223 -0.076 0.000 2.010 66 L HA -0.189 4.142 4.340 -0.015 0.000 0.219 66 L C -1.584 175.269 176.870 -0.028 0.000 1.077 66 L CA 5.051 59.864 54.840 -0.044 0.000 0.773 66 L CB -3.034 38.984 42.059 -0.069 0.000 0.892 66 L HN -0.520 7.627 8.230 -0.139 0.000 0.436 67 P HA -0.129 4.281 4.420 -0.016 0.000 0.223 67 P C 1.005 178.300 177.300 -0.010 0.000 1.151 67 P CA 2.857 65.945 63.100 -0.020 0.000 0.787 67 P CB -1.063 30.622 31.700 -0.024 0.000 0.788 68 D N -0.824 119.570 120.400 -0.009 0.000 2.213 68 D HA -0.134 4.505 4.640 -0.001 0.000 0.205 68 D C 1.508 177.820 176.300 0.020 0.000 0.961 68 D CA 2.267 56.267 54.000 0.000 0.000 0.853 68 D CB 0.561 41.358 40.800 -0.005 0.000 0.967 68 D HN -0.053 8.118 8.370 -0.019 0.188 0.496 69 M N -3.907 115.718 119.600 0.042 0.000 2.412 69 M HA 0.005 4.539 4.480 0.089 0.000 0.263 69 M C 1.164 177.520 176.300 0.093 0.000 1.122 69 M CA 2.100 57.463 55.300 0.106 0.000 1.179 69 M CB 0.645 33.370 32.600 0.207 0.000 1.335 69 M HN -0.132 8.083 8.290 0.030 0.093 0.465 70 L N -2.665 118.572 121.223 0.023 0.000 2.072 70 L HA -0.104 4.202 4.340 -0.057 0.000 0.205 70 L C 0.371 177.238 176.870 -0.005 0.000 1.079 70 L CA 1.482 56.305 54.840 -0.027 0.000 0.752 70 L CB 0.482 42.506 42.059 -0.059 0.000 0.906 70 L HN 0.007 8.137 8.230 0.015 0.108 0.436 71 Q N -4.540 115.261 119.800 0.002 0.000 2.463 71 Q HA -0.420 4.066 4.340 0.002 -0.145 0.299 71 Q C -1.201 174.801 176.000 0.003 0.000 1.353 71 Q CA 0.456 56.261 55.803 0.004 0.000 0.828 71 Q CB -2.638 26.106 28.738 0.010 0.000 1.157 71 Q HN -0.812 7.348 8.270 0.001 0.110 0.436 72 Q N -0.343 119.457 119.800 0.001 0.000 2.490 72 Q HA 0.006 4.351 4.340 0.008 0.000 0.226 72 Q C -0.154 175.851 176.000 0.007 0.000 1.132 72 Q CA -0.450 55.357 55.803 0.006 0.000 0.928 72 Q CB -0.267 28.477 28.738 0.010 0.000 1.299 72 Q HN -0.124 8.144 8.270 -0.003 0.000 0.528 73 R N 6.276 126.780 120.500 0.007 0.000 2.853 73 R HA -0.042 4.301 4.340 0.005 0.000 0.238 73 R C 0.002 176.307 176.300 0.009 0.000 1.538 73 R CA 0.176 56.280 56.100 0.007 0.000 1.166 73 R CB -1.033 29.270 30.300 0.006 0.000 1.201 73 R HN 0.346 8.621 8.270 0.007 0.000 0.606 74 R N 5.576 126.082 120.500 0.010 0.000 2.070 74 R HA -0.315 4.033 4.340 0.013 0.000 0.233 74 R C 0.631 176.937 176.300 0.010 0.000 1.137 74 R CA 1.202 57.309 56.100 0.012 0.000 0.945 74 R CB -0.001 30.308 30.300 0.015 0.000 0.845 74 R HN 0.400 8.648 8.270 0.010 0.027 0.430 75 N N -2.479 116.226 118.700 0.009 0.000 2.771 75 N HA -0.227 4.517 4.740 0.006 0.000 0.249 75 N C -1.954 173.561 175.510 0.008 0.000 1.069 75 N CA 0.365 53.419 53.050 0.007 0.000 0.688 75 N CB -0.475 38.016 38.487 0.006 0.000 0.928 75 N HN 0.116 8.501 8.380 0.008 0.000 0.551 76 D N 0.374 120.779 120.400 0.009 0.000 2.404 76 D HA 0.299 4.944 4.640 0.008 0.000 0.267 76 D C -2.115 174.191 176.300 0.009 0.000 1.194 76 D CA -1.987 52.019 54.000 0.009 0.000 0.910 76 D CB 0.785 41.591 40.800 0.011 0.000 1.090 76 D HN -0.084 8.292 8.370 0.010 0.000 0.511 77 P HA 0.097 4.521 4.420 0.007 0.000 0.268 77 P C -0.314 176.990 177.300 0.007 0.000 1.282 77 P CA -0.429 62.676 63.100 0.007 0.000 0.880 77 P CB 0.256 31.959 31.700 0.005 0.000 0.971 78 S N 5.210 120.915 115.700 0.008 0.000 2.546 78 S HA -0.113 4.362 4.470 0.009 0.000 0.290 78 S C 0.889 175.493 174.600 0.007 0.000 1.262 78 S CA 0.853 59.058 58.200 0.008 0.000 1.083 78 S CB 0.594 63.800 63.200 0.010 0.000 0.859 78 S HN -0.126 8.189 8.310 0.009 0.000 0.495 79 G N 4.828 113.632 108.800 0.006 0.000 2.464 79 G HA2 -0.072 3.891 3.960 0.005 0.000 0.231 79 G HA3 -0.072 3.891 3.960 0.005 0.000 0.231 79 G C -1.257 173.645 174.900 0.005 0.000 1.267 79 G CA -1.144 43.959 45.100 0.005 0.000 0.863 79 G HN 0.133 8.427 8.290 0.006 0.000 0.559 80 P HA 0.090 4.513 4.420 0.004 0.000 0.282 80 P C -0.759 176.544 177.300 0.004 0.000 1.286 80 P CA -0.602 62.501 63.100 0.004 0.000 0.777 80 P CB 0.809 32.511 31.700 0.003 0.000 1.184 81 S N -0.956 114.746 115.700 0.004 0.000 2.506 81 S HA -0.052 4.420 4.470 0.003 0.000 0.230 81 S C 0.226 174.828 174.600 0.003 0.000 1.066 81 S CA 0.663 58.865 58.200 0.003 0.000 0.940 81 S CB 0.485 63.687 63.200 0.003 0.000 0.818 81 S HN -0.262 8.050 8.310 0.004 0.000 0.518 82 S N 2.651 118.352 115.700 0.003 0.000 3.749 82 S HA -0.117 4.355 4.470 0.002 0.000 0.348 82 S C -0.609 173.993 174.600 0.002 0.000 1.045 82 S CA -0.417 57.784 58.200 0.002 0.000 1.051 82 S CB -0.490 62.711 63.200 0.002 0.000 0.898 82 S HN 0.058 8.369 8.310 0.003 0.000 0.472 83 G N 0.000 108.801 108.800 0.002 0.000 5.446 83 G HA2 0.000 nan 3.960 nan 0.000 0.244 83 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 83 G CA 0.000 45.101 45.100 0.002 0.000 0.502 83 G HN 0.000 8.292 8.290 0.003 0.000 0.925