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 2cqx_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGGIK DSPVNKVEPN DTLEKVFVSV TKYPDEKRLK GLSKQLDWSV DATA SEQUENCE RKIQCWFRHR RNQDKPSGPS SG 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 0.000 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.000 1 G C 0.000 174.900 174.900 0.001 0.000 0.000 1 G CA 0.000 45.100 45.100 0.001 0.000 0.000 2 S N -1.381 114.320 115.700 0.001 0.000 2.656 2 S HA 0.580 5.050 4.470 0.001 0.000 0.265 2 S C -1.896 172.705 174.600 0.001 0.000 1.132 2 S CA -0.330 57.870 58.200 0.001 0.000 0.819 2 S CB 1.292 64.493 63.200 0.001 0.000 1.119 2 S HN 1.111 9.422 8.310 0.001 0.000 0.476 3 S N -0.259 115.442 115.700 0.001 0.000 2.643 3 S HA 0.706 5.176 4.470 0.001 0.000 0.266 3 S C -1.216 173.385 174.600 0.001 0.000 1.130 3 S CA -0.620 57.581 58.200 0.001 0.000 0.817 3 S CB 1.484 64.685 63.200 0.001 0.000 1.107 3 S HN 0.546 8.857 8.310 0.001 0.000 0.471 4 G N -0.225 108.576 108.800 0.001 0.000 2.911 4 G HA2 0.768 4.729 3.960 0.002 0.000 0.299 4 G HA3 0.768 4.729 3.960 0.002 0.000 0.299 4 G C -2.048 172.853 174.900 0.001 0.000 1.283 4 G CA -0.832 44.269 45.100 0.001 0.000 0.805 4 G HN 0.450 8.741 8.290 0.001 0.000 0.548 5 S N -0.942 114.759 115.700 0.002 0.000 2.550 5 S HA 0.671 5.142 4.470 0.002 0.000 0.270 5 S C -1.291 173.311 174.600 0.002 0.000 1.145 5 S CA -0.266 57.935 58.200 0.002 0.000 0.852 5 S CB 2.132 65.334 63.200 0.002 0.000 1.119 5 S HN 0.242 8.553 8.310 0.002 0.000 0.465 6 S N 0.543 116.244 115.700 0.002 0.000 2.607 6 S HA 0.720 5.191 4.470 0.003 0.000 0.273 6 S C -0.974 173.627 174.600 0.002 0.000 1.148 6 S CA -0.547 57.654 58.200 0.002 0.000 0.833 6 S CB 2.280 65.481 63.200 0.002 0.000 1.130 6 S HN 0.567 8.878 8.310 0.002 0.000 0.470 7 G N 0.034 108.836 108.800 0.002 0.000 3.137 7 G HA2 0.192 4.153 3.960 0.002 0.000 0.196 7 G HA3 0.192 4.153 3.960 0.002 0.000 0.196 7 G C -0.821 174.080 174.900 0.002 0.000 1.135 7 G CA -0.077 45.024 45.100 0.002 0.000 0.803 7 G HN 0.337 8.628 8.290 0.003 0.000 0.619 8 G N -0.361 108.440 108.800 0.002 0.000 1.838 8 G HA2 -0.114 3.848 3.960 0.003 0.000 0.067 8 G HA3 -0.114 3.847 3.960 0.002 0.000 0.067 8 G C -0.764 174.137 174.900 0.002 0.000 1.666 8 G CA -0.113 44.989 45.100 0.002 0.000 1.135 8 G HN -0.170 8.122 8.290 0.002 0.000 0.333 9 I N 4.296 124.866 120.570 0.001 0.000 2.556 9 I HA -0.106 4.064 4.170 0.000 0.000 0.284 9 I C -0.292 175.824 176.117 -0.001 0.000 1.114 9 I CA 0.217 61.517 61.300 -0.000 0.000 1.418 9 I CB 0.408 38.408 38.000 -0.000 0.000 1.394 9 I HN -0.048 8.162 8.210 0.001 0.000 0.552 10 K N 5.876 126.275 120.400 -0.002 0.000 2.433 10 K HA 0.204 4.522 4.320 -0.003 0.000 0.252 10 K C -1.596 175.001 176.600 -0.005 0.000 1.015 10 K CA -1.356 54.929 56.287 -0.003 0.000 0.860 10 K CB 1.643 34.141 32.500 -0.003 0.000 1.359 10 K HN -0.030 8.219 8.250 -0.002 0.000 0.452 11 D N 0.163 120.559 120.400 -0.007 0.000 2.371 11 D HA 0.065 4.700 4.640 -0.008 0.000 0.242 11 D C -0.561 175.732 176.300 -0.012 0.000 1.218 11 D CA 0.569 54.564 54.000 -0.009 0.000 0.945 11 D CB 0.615 41.410 40.800 -0.009 0.000 1.137 11 D HN -0.111 8.256 8.370 -0.006 0.000 0.464 12 S N -0.454 115.237 115.700 -0.015 0.000 2.549 12 S HA 0.193 4.650 4.470 -0.023 0.000 0.280 12 S C -2.061 172.523 174.600 -0.025 0.000 1.109 12 S CA -1.534 56.654 58.200 -0.020 0.000 0.905 12 S CB 1.857 65.046 63.200 -0.017 0.000 1.081 12 S HN 0.037 8.339 8.310 -0.014 0.000 0.477 13 P HA 0.138 4.535 4.420 -0.040 0.000 0.271 13 P C -0.813 176.465 177.300 -0.037 0.000 1.233 13 P CA -0.281 62.793 63.100 -0.043 0.000 0.764 13 P CB 0.531 32.192 31.700 -0.066 0.000 0.825 14 V N 2.633 122.529 119.914 -0.031 0.000 2.326 14 V HA -0.161 3.946 4.120 -0.022 0.000 0.238 14 V C -0.472 175.607 176.094 -0.025 0.000 1.038 14 V CA 1.189 63.474 62.300 -0.024 0.000 1.032 14 V CB 0.305 32.117 31.823 -0.017 0.000 0.675 14 V HN 0.373 8.545 8.190 -0.030 0.000 0.467 15 N N 0.012 118.695 118.700 -0.027 0.000 2.492 15 N HA -0.123 4.607 4.740 -0.017 0.000 0.260 15 N C -0.723 174.764 175.510 -0.038 0.000 1.215 15 N CA -0.101 52.934 53.050 -0.025 0.000 0.923 15 N CB 0.287 38.761 38.487 -0.022 0.000 1.092 15 N HN -0.296 8.067 8.380 -0.027 0.000 0.448 16 K N 0.833 121.219 120.400 -0.024 0.000 2.172 16 K HA 0.189 4.479 4.320 -0.049 0.000 0.276 16 K C 0.982 177.568 176.600 -0.023 0.000 1.013 16 K CA -1.027 55.246 56.287 -0.024 0.000 0.913 16 K CB 1.036 33.540 32.500 0.006 0.000 1.055 16 K HN -0.013 8.230 8.250 -0.012 0.000 0.461 17 V N -0.047 119.820 119.914 -0.078 0.000 2.252 17 V HA -0.323 3.711 4.120 -0.144 0.000 0.249 17 V C -0.155 175.990 176.094 0.084 0.000 1.056 17 V CA 2.325 64.558 62.300 -0.113 0.000 1.022 17 V CB 0.600 32.195 31.823 -0.380 0.000 0.641 17 V HN 0.497 8.616 8.190 -0.118 0.000 0.445 18 E N -4.597 115.739 120.200 0.226 0.000 2.416 18 E HA 0.238 4.714 4.350 0.210 0.000 0.280 18 E C -1.660 175.030 176.600 0.150 0.000 1.055 18 E CA -2.394 54.176 56.400 0.284 0.000 0.825 18 E CB 1.238 31.269 29.700 0.551 0.000 1.312 18 E HN -0.577 7.927 8.360 0.240 0.000 0.452 19 P HA 0.002 4.388 4.420 -0.057 0.000 0.239 19 P C -0.606 176.520 177.300 -0.290 0.000 1.184 19 P CA 0.727 63.772 63.100 -0.092 0.000 0.760 19 P CB 0.239 31.898 31.700 -0.068 0.000 0.884 20 N N -0.223 118.186 118.700 -0.485 0.000 2.413 20 N HA -0.104 4.135 4.740 -0.836 0.000 0.207 20 N C 0.520 175.510 175.510 -0.867 0.000 1.206 20 N CA 0.653 53.148 53.050 -0.926 0.000 0.832 20 N CB -0.806 36.717 38.487 -1.606 0.000 1.037 20 N HN 0.070 8.153 8.380 -0.305 0.114 0.467 21 D N 1.554 121.718 120.400 -0.393 0.000 2.191 21 D HA -0.388 4.254 4.640 0.002 0.000 0.195 21 D C 1.360 177.455 176.300 -0.340 0.000 1.003 21 D CA 3.395 57.268 54.000 -0.212 0.000 0.867 21 D CB -0.095 40.659 40.800 -0.077 0.000 0.926 21 D HN -0.249 7.835 8.370 -0.259 0.130 0.450 22 T N 1.367 115.699 114.554 -0.371 0.000 2.795 22 T HA -0.418 3.818 4.350 -0.190 0.000 0.266 22 T C 1.751 176.256 174.700 -0.324 0.000 1.056 22 T CA 3.665 65.587 62.100 -0.296 0.000 1.141 22 T CB -0.263 68.430 68.868 -0.293 0.000 0.840 22 T HN -0.077 7.916 8.240 -0.375 0.021 0.493 23 L N -1.051 119.790 121.223 -0.637 0.000 2.068 23 L HA -0.170 3.978 4.340 -0.321 0.000 0.204 23 L C 1.601 178.327 176.870 -0.240 0.000 1.076 23 L CA 2.875 57.307 54.840 -0.680 0.000 0.753 23 L CB -0.864 40.155 42.059 -1.733 0.000 0.910 23 L HN 0.350 7.866 8.230 -0.905 0.170 0.439 24 E N -0.704 119.445 120.200 -0.086 0.000 2.236 24 E HA -0.492 4.060 4.350 0.336 0.000 0.205 24 E C 2.307 179.017 176.600 0.183 0.000 1.028 24 E CA 2.992 59.532 56.400 0.233 0.000 0.827 24 E CB -0.693 29.129 29.700 0.203 0.000 0.735 24 E HN -0.059 8.012 8.360 -0.354 0.078 0.470 25 K N -2.057 118.401 120.400 0.097 0.000 1.975 25 K HA -0.218 4.179 4.320 0.128 0.000 0.210 25 K C 2.584 179.294 176.600 0.183 0.000 1.041 25 K CA 2.837 59.193 56.287 0.115 0.000 0.942 25 K CB -0.037 32.487 32.500 0.041 0.000 0.729 25 K HN -0.895 7.326 8.250 0.005 0.032 0.439 26 V N 0.742 120.752 119.914 0.160 0.000 2.363 26 V HA -0.453 3.746 4.120 0.133 0.000 0.254 26 V C 1.716 177.990 176.094 0.301 0.000 1.074 26 V CA 3.300 65.719 62.300 0.198 0.000 1.069 26 V CB -0.491 31.457 31.823 0.209 0.000 0.659 26 V HN -0.776 7.470 8.190 0.092 0.000 0.455 27 F N 1.234 121.359 119.950 0.291 0.000 2.091 27 F HA -0.196 4.828 4.527 0.468 -0.216 0.299 27 F C 1.598 177.530 175.800 0.220 0.000 1.103 27 F CA 3.287 61.505 58.000 0.364 0.000 1.228 27 F CB 0.117 39.347 39.000 0.384 0.000 0.984 27 F HN 0.347 8.940 8.300 0.518 0.019 0.477 28 V N -2.387 117.787 119.914 0.433 0.000 3.483 28 V HA 0.053 4.211 4.120 0.064 0.000 0.301 28 V C 0.250 176.422 176.094 0.131 0.000 1.389 28 V CA 0.266 62.713 62.300 0.245 0.000 1.101 28 V CB -0.291 31.752 31.823 0.367 0.000 0.971 28 V HN -0.300 8.108 8.190 0.521 0.094 0.434 29 S N 0.705 116.479 115.700 0.124 0.000 2.510 29 S HA 0.010 4.521 4.470 0.069 0.000 0.230 29 S C 0.987 175.616 174.600 0.047 0.000 1.066 29 S CA 2.067 60.314 58.200 0.079 0.000 0.941 29 S CB 1.050 64.298 63.200 0.081 0.000 0.829 29 S HN -0.006 8.180 8.310 0.166 0.224 0.530 30 V N -3.228 116.714 119.914 0.048 0.000 2.806 30 V HA 0.411 4.539 4.120 0.014 0.000 0.239 30 V C -0.505 175.583 176.094 -0.009 0.000 1.113 30 V CA 0.271 62.584 62.300 0.021 0.000 1.137 30 V CB 2.083 33.922 31.823 0.027 0.000 0.865 30 V HN -0.085 8.021 8.190 0.078 0.131 0.482 31 T N -1.079 113.460 114.554 -0.025 0.000 3.168 31 T HA 0.229 4.513 4.350 -0.109 0.000 0.373 31 T C -1.277 173.312 174.700 -0.186 0.000 1.681 31 T CA -0.755 61.292 62.100 -0.090 0.000 1.135 31 T CB 1.577 70.411 68.868 -0.057 0.000 1.477 31 T HN -0.277 7.973 8.240 0.017 0.000 0.480 32 K N 3.293 123.463 120.400 -0.383 0.000 2.217 32 K HA -0.166 3.164 4.320 -1.704 -0.032 0.202 32 K C -0.584 176.017 176.600 0.002 0.000 1.051 32 K CA 1.234 57.030 56.287 -0.819 0.000 0.952 32 K CB 0.472 32.437 32.500 -0.891 0.000 0.736 32 K HN 0.343 8.417 8.250 -0.293 0.000 0.453 33 Y N 0.164 120.345 120.300 -0.197 0.000 2.787 33 Y HA 0.317 4.798 4.550 -0.115 0.000 0.352 33 Y C -1.900 173.886 175.900 -0.191 0.000 1.027 33 Y CA -3.488 54.530 58.100 -0.136 0.000 1.219 33 Y CB 0.456 38.875 38.460 -0.067 0.000 1.110 33 Y HN -0.841 7.445 8.280 0.060 0.030 0.614 34 P HA 0.152 4.492 4.420 -0.134 0.000 0.275 34 P C -1.493 175.695 177.300 -0.187 0.000 1.270 34 P CA -0.211 62.742 63.100 -0.244 0.000 0.791 34 P CB 1.159 32.619 31.700 -0.401 0.000 1.089 35 D N -1.950 118.377 120.400 -0.122 0.000 2.423 35 D HA 0.095 4.690 4.640 -0.074 0.000 0.235 35 D C 0.875 177.138 176.300 -0.061 0.000 1.011 35 D CA -1.030 52.926 54.000 -0.074 0.000 0.963 35 D CB 3.256 44.035 40.800 -0.036 0.000 1.349 35 D HN -0.033 8.272 8.370 -0.108 0.000 0.508 36 E N 1.978 122.158 120.200 -0.033 0.000 2.113 36 E HA -0.431 3.914 4.350 -0.008 0.000 0.210 36 E C 1.464 178.058 176.600 -0.010 0.000 1.040 36 E CA 4.490 60.882 56.400 -0.013 0.000 0.847 36 E CB -0.135 29.564 29.700 -0.002 0.000 0.755 36 E HN 0.298 8.642 8.360 -0.027 0.000 0.459 37 K N -3.610 116.783 120.400 -0.012 0.000 2.117 37 K HA -0.389 3.929 4.320 -0.002 0.000 0.215 37 K C 2.634 179.229 176.600 -0.007 0.000 1.053 37 K CA 2.645 58.928 56.287 -0.008 0.000 0.935 37 K CB -0.892 31.602 32.500 -0.010 0.000 0.719 37 K HN 0.055 8.300 8.250 -0.013 -0.003 0.460 38 R N -1.143 119.346 120.500 -0.018 0.000 2.062 38 R HA -0.190 4.149 4.340 -0.002 0.000 0.226 38 R C 2.752 179.058 176.300 0.010 0.000 1.125 38 R CA 2.455 58.549 56.100 -0.010 0.000 0.966 38 R CB 0.051 30.331 30.300 -0.033 0.000 0.861 38 R HN -0.072 8.070 8.270 -0.032 0.109 0.433 39 L N 0.032 121.260 121.223 0.007 0.000 2.129 39 L HA -0.383 4.007 4.340 0.083 0.000 0.212 39 L C 1.996 178.895 176.870 0.048 0.000 1.087 39 L CA 2.782 57.651 54.840 0.048 0.000 0.757 39 L CB -1.513 40.575 42.059 0.048 0.000 0.896 39 L HN -0.445 7.710 8.230 -0.021 0.062 0.434 40 K N -1.575 118.842 120.400 0.029 0.000 2.059 40 K HA -0.364 3.975 4.320 0.031 0.000 0.212 40 K C 2.612 179.228 176.600 0.026 0.000 1.050 40 K CA 3.337 59.640 56.287 0.026 0.000 0.927 40 K CB -0.648 31.861 32.500 0.015 0.000 0.714 40 K HN 0.443 8.678 8.250 0.018 0.026 0.447 41 G N -2.004 106.807 108.800 0.019 0.000 2.505 41 G HA2 -0.208 3.757 3.960 0.009 0.000 0.214 41 G HA3 -0.208 3.755 3.960 0.006 0.000 0.214 41 G C 1.516 176.422 174.900 0.010 0.000 1.237 41 G CA 1.424 46.531 45.100 0.011 0.000 0.802 41 G HN -0.458 7.840 8.290 0.018 0.002 0.549 42 L N 1.997 123.227 121.223 0.011 0.000 2.064 42 L HA -0.525 3.783 4.340 -0.054 0.000 0.216 42 L C 2.522 179.403 176.870 0.018 0.000 1.077 42 L CA 2.646 57.480 54.840 -0.011 0.000 0.766 42 L CB -0.665 41.399 42.059 0.008 0.000 0.890 42 L HN -0.576 7.667 8.230 0.021 0.000 0.435 43 S N -1.632 114.108 115.700 0.067 0.000 2.399 43 S HA -0.430 4.170 4.470 0.167 -0.030 0.235 43 S C 1.953 176.602 174.600 0.081 0.000 1.063 43 S CA 3.465 61.726 58.200 0.103 0.000 1.070 43 S CB -0.250 62.998 63.200 0.081 0.000 0.904 43 S HN 0.194 8.533 8.310 0.065 0.010 0.456 44 K N 0.019 120.443 120.400 0.040 0.000 2.099 44 K HA -0.127 4.217 4.320 0.040 0.000 0.203 44 K C 2.981 179.580 176.600 -0.001 0.000 1.047 44 K CA 2.200 58.502 56.287 0.025 0.000 0.963 44 K CB 0.027 32.536 32.500 0.015 0.000 0.759 44 K HN 0.007 8.165 8.250 0.030 0.110 0.451 45 Q N 1.295 121.079 119.800 -0.026 0.000 2.029 45 Q HA -0.272 4.037 4.340 -0.051 0.000 0.209 45 Q C 1.604 177.543 176.000 -0.102 0.000 0.999 45 Q CA 3.030 58.795 55.803 -0.064 0.000 0.857 45 Q CB 0.201 28.889 28.738 -0.083 0.000 0.926 45 Q HN -0.473 7.786 8.270 -0.018 0.000 0.415 46 L N -4.511 116.622 121.223 -0.150 0.000 2.791 46 L HA 0.136 4.328 4.340 -0.246 0.000 0.239 46 L C -1.165 175.656 176.870 -0.082 0.000 1.203 46 L CA -0.659 54.019 54.840 -0.270 0.000 1.002 46 L CB -0.002 41.677 42.059 -0.634 0.000 1.295 46 L HN -0.207 7.839 8.230 -0.126 0.108 0.504 47 D N -2.962 117.464 120.400 0.042 0.000 2.733 47 D HA -0.388 4.386 4.640 0.105 -0.071 0.232 47 D C -1.135 175.368 176.300 0.339 0.000 1.161 47 D CA 1.932 56.019 54.000 0.145 0.000 0.653 47 D CB -1.502 39.370 40.800 0.119 0.000 1.052 47 D HN -0.247 7.887 8.370 0.002 0.238 0.424 48 W N -2.264 119.028 121.300 -0.014 0.000 2.767 48 W HA 0.120 4.781 4.660 0.001 0.000 0.375 48 W C -1.140 175.384 176.519 0.008 0.000 1.461 48 W CA -1.531 55.812 57.345 -0.003 0.000 1.415 48 W CB 3.022 32.475 29.460 -0.012 0.000 1.581 48 W HN -0.359 7.899 8.180 0.281 0.090 0.672 49 S N 0.427 116.238 115.700 0.185 0.000 2.472 49 S HA 0.260 4.790 4.470 0.100 0.000 0.303 49 S C 0.660 175.336 174.600 0.126 0.000 1.099 49 S CA -1.250 57.009 58.200 0.098 0.000 1.077 49 S CB 2.537 65.744 63.200 0.011 0.000 1.031 49 S HN 0.031 8.404 8.310 0.106 0.000 0.487 50 V N 6.398 126.373 119.914 0.102 0.000 2.311 50 V HA -0.466 3.728 4.120 0.123 0.000 0.256 50 V C 0.720 176.877 176.094 0.105 0.000 1.077 50 V CA 4.186 66.546 62.300 0.100 0.000 1.067 50 V CB 0.172 32.031 31.823 0.061 0.000 0.659 50 V HN 0.773 9.013 8.190 0.082 0.000 0.451 51 R N -1.934 118.608 120.500 0.070 0.000 2.055 51 R HA -0.249 4.130 4.340 0.065 0.000 0.228 51 R C 1.524 177.867 176.300 0.071 0.000 1.143 51 R CA 3.771 59.906 56.100 0.058 0.000 0.945 51 R CB -0.481 29.833 30.300 0.023 0.000 0.841 51 R HN 0.065 8.357 8.270 0.052 0.010 0.429 52 K N -1.026 119.383 120.400 0.015 0.000 2.059 52 K HA -0.290 3.971 4.320 -0.098 0.000 0.212 52 K C 2.450 179.119 176.600 0.116 0.000 1.050 52 K CA 3.017 59.258 56.287 -0.078 0.000 0.927 52 K CB -0.406 31.894 32.500 -0.333 0.000 0.714 52 K HN -0.167 8.080 8.250 -0.005 0.000 0.447 53 I N -1.511 119.260 120.570 0.335 0.000 2.099 53 I HA -0.590 4.113 4.170 0.887 0.000 0.239 53 I C 1.842 178.288 176.117 0.548 0.000 1.066 53 I CA 3.988 65.636 61.300 0.581 0.000 1.324 53 I CB -0.063 38.224 38.000 0.477 0.000 1.037 53 I HN 0.179 8.549 8.210 0.269 0.002 0.401 54 Q N -1.192 118.841 119.800 0.387 0.000 2.084 54 Q HA -0.496 4.065 4.340 0.368 0.000 0.215 54 Q C 2.334 178.544 176.000 0.351 0.000 1.020 54 Q CA 3.251 59.249 55.803 0.325 0.000 0.887 54 Q CB -0.298 28.528 28.738 0.147 0.000 0.975 54 Q HN -0.580 7.863 8.270 0.289 0.000 0.413 55 C N -1.370 118.088 119.300 0.262 0.000 2.385 55 C HA -0.423 4.124 4.460 0.144 0.000 0.275 55 C C 1.542 176.713 174.990 0.302 0.000 1.207 55 C CA 5.303 64.448 59.018 0.211 0.000 1.760 55 C CB -0.563 27.261 27.740 0.139 0.000 2.051 55 C HN -0.567 7.798 8.230 0.215 -0.006 0.467 56 W N 0.066 121.500 121.300 0.224 0.000 2.335 56 W HA -0.432 4.340 4.660 0.188 0.000 0.311 56 W C 1.230 177.797 176.519 0.079 0.000 1.213 56 W CA 3.946 61.397 57.345 0.175 0.000 1.274 56 W CB -0.349 29.234 29.460 0.205 0.000 1.148 56 W HN 0.125 8.558 8.180 0.583 0.097 0.498 57 F N -2.166 118.121 119.950 0.562 0.000 2.069 57 F HA -0.581 4.299 4.527 0.588 0.000 0.298 57 F C 1.915 177.751 175.800 0.059 0.000 1.113 57 F CA 4.451 62.674 58.000 0.372 0.000 1.214 57 F CB -0.348 38.797 39.000 0.243 0.000 0.978 57 F HN -0.948 7.775 8.300 0.836 0.078 0.474 58 R N -1.475 119.153 120.500 0.213 0.000 2.103 58 R HA -0.539 3.842 4.340 0.069 0.000 0.242 58 R C 2.063 178.403 176.300 0.067 0.000 1.142 58 R CA 3.375 59.531 56.100 0.092 0.000 0.960 58 R CB -0.287 30.054 30.300 0.067 0.000 0.858 58 R HN -0.384 8.052 8.270 0.276 0.000 0.439 59 H N -1.141 117.862 119.070 -0.111 0.000 2.389 59 H HA -0.295 4.181 4.556 -0.133 0.000 0.299 59 H C 1.796 176.913 175.328 -0.352 0.000 1.081 59 H CA 2.585 58.502 56.048 -0.218 0.000 1.345 59 H CB 0.604 30.200 29.762 -0.277 0.000 1.393 59 H HN -0.128 8.125 8.280 0.097 0.085 0.520 60 R N -0.732 119.505 120.500 -0.438 0.000 2.143 60 R HA -0.449 3.389 4.340 -0.836 0.000 0.239 60 R C 2.184 178.261 176.300 -0.371 0.000 1.126 60 R CA 2.932 58.638 56.100 -0.658 0.000 0.927 60 R CB -0.875 28.939 30.300 -0.811 0.000 0.860 60 R HN 0.130 8.037 8.270 -0.458 0.089 0.433 61 R N -2.054 118.334 120.500 -0.186 0.000 2.112 61 R HA -0.459 3.834 4.340 -0.078 0.000 0.242 61 R C 2.230 178.519 176.300 -0.017 0.000 1.137 61 R CA 3.695 59.783 56.100 -0.020 0.000 0.944 61 R CB -0.697 29.733 30.300 0.217 0.000 0.857 61 R HN -0.561 7.651 8.270 -0.096 0.000 0.435 62 N N -1.841 116.869 118.700 0.015 0.000 2.037 62 N HA -0.336 4.424 4.740 0.033 0.000 0.196 62 N C 1.905 177.412 175.510 -0.006 0.000 1.034 62 N CA 2.571 55.641 53.050 0.032 0.000 0.861 62 N CB -0.810 37.728 38.487 0.084 0.000 1.039 62 N HN -0.699 7.701 8.380 0.033 0.000 0.427 63 Q N -1.718 118.045 119.800 -0.062 0.000 2.061 63 Q HA -0.289 4.004 4.340 -0.077 0.000 0.204 63 Q C 1.121 177.060 176.000 -0.101 0.000 0.984 63 Q CA 2.588 58.322 55.803 -0.116 0.000 0.846 63 Q CB 0.246 28.841 28.738 -0.238 0.000 0.902 63 Q HN -0.430 7.794 8.270 -0.076 0.000 0.421 64 D N -2.192 118.134 120.400 -0.124 0.000 2.087 64 D HA -0.199 4.387 4.640 -0.089 0.000 0.192 64 D C 1.017 177.298 176.300 -0.031 0.000 0.993 64 D CA 2.168 56.116 54.000 -0.087 0.000 0.828 64 D CB 0.502 41.240 40.800 -0.104 0.000 0.968 64 D HN -0.285 7.915 8.370 -0.168 0.068 0.448 65 K N -1.642 118.753 120.400 -0.008 0.000 2.508 65 K HA -0.117 4.216 4.320 0.021 0.000 0.273 65 K C -0.438 176.163 176.600 0.001 0.000 0.964 65 K CA -0.178 56.116 56.287 0.012 0.000 0.948 65 K CB -0.358 32.157 32.500 0.025 0.000 0.917 65 K HN 0.043 8.287 8.250 -0.009 0.000 0.512 66 P HA -0.085 4.334 4.420 -0.002 0.000 0.234 66 P C -0.677 176.624 177.300 0.002 0.000 1.167 66 P CA 0.755 63.856 63.100 0.002 0.000 0.763 66 P CB 0.297 32.001 31.700 0.006 0.000 0.835 67 S N -0.385 115.318 115.700 0.005 0.000 2.457 67 S HA 0.043 4.515 4.470 0.003 0.000 0.289 67 S C -0.748 173.854 174.600 0.004 0.000 1.163 67 S CA -0.323 57.880 58.200 0.005 0.000 1.078 67 S CB 0.555 63.760 63.200 0.008 0.000 0.987 67 S HN -0.470 7.772 8.310 0.008 0.073 0.482 68 G N 3.562 112.364 108.800 0.003 0.000 3.405 68 G HA2 0.064 4.031 3.960 0.012 0.000 0.237 68 G HA3 0.064 4.026 3.960 0.004 0.000 0.237 68 G C -2.096 172.806 174.900 0.002 0.000 3.921 68 G CA -0.301 44.802 45.100 0.006 0.000 0.434 68 G HN 0.182 8.472 8.290 0.002 0.000 0.286 69 P HA 0.058 4.477 4.420 -0.001 0.000 0.226 69 P C -0.414 176.888 177.300 0.002 0.000 1.153 69 P CA -0.075 63.026 63.100 0.001 0.000 0.777 69 P CB 0.237 31.938 31.700 0.001 0.000 0.794 70 S N 0.546 116.251 115.700 0.008 0.000 2.887 70 S HA -0.164 4.313 4.470 0.011 0.000 0.337 70 S C -0.043 174.559 174.600 0.004 0.000 1.209 70 S CA 1.088 59.295 58.200 0.013 0.000 1.186 70 S CB 0.023 63.243 63.200 0.034 0.000 0.925 70 S HN -0.263 7.999 8.310 0.012 0.054 0.522 71 S N 6.351 122.053 115.700 0.002 0.000 2.457 71 S HA 0.089 4.556 4.470 -0.006 0.000 0.216 71 S C 0.699 175.299 174.600 -0.001 0.000 1.392 71 S CA -0.782 57.416 58.200 -0.002 0.000 1.102 71 S CB -0.406 62.792 63.200 -0.003 0.000 1.114 71 S HN 0.053 8.365 8.310 0.003 0.000 0.484 72 G N 0.000 108.799 108.800 -0.002 0.000 5.446 72 G HA2 0.000 nan 3.960 nan 0.000 0.244 72 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 72 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 72 G HN 0.000 8.287 8.290 -0.006 0.000 0.925