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 2e1o_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKGG QVRFSNDQTI ELEKKFETQK YLSPPERKRL AKMLQLSERQ DATA SEQUENCE VKTWFQNRRA KWRRSGPSSG 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 3.961 3.960 0.002 0.000 0.000 1 G C 0.000 174.901 174.900 0.002 0.000 0.000 1 G CA 0.000 45.101 45.100 0.002 0.000 0.000 2 S N 1.014 116.715 115.700 0.002 0.000 2.380 2 S HA -0.170 4.301 4.470 0.001 0.000 0.229 2 S C 0.749 175.350 174.600 0.002 0.000 1.043 2 S CA 0.910 59.110 58.200 0.001 0.000 1.038 2 S CB -0.148 63.053 63.200 0.001 0.000 0.872 2 S HN -0.162 8.149 8.310 0.002 0.000 0.456 3 S N 1.821 117.522 115.700 0.002 0.000 2.558 3 S HA -0.234 4.238 4.470 0.003 0.000 0.297 3 S C -0.242 174.359 174.600 0.003 0.000 1.283 3 S CA 0.032 58.233 58.200 0.003 0.000 1.044 3 S CB 0.477 63.680 63.200 0.003 0.000 0.789 3 S HN -0.365 7.940 8.310 0.002 0.006 0.500 4 G N 2.084 110.885 108.800 0.003 0.000 2.576 4 G HA2 0.165 4.127 3.960 0.002 0.000 0.290 4 G HA3 0.165 4.126 3.960 0.001 0.000 0.290 4 G C -2.166 172.736 174.900 0.003 0.000 1.442 4 G CA -0.258 44.843 45.100 0.002 0.000 0.792 4 G HN -0.193 8.099 8.290 0.003 0.000 0.491 5 S N -0.689 115.012 115.700 0.002 0.000 2.671 5 S HA 0.874 5.345 4.470 0.002 0.000 0.277 5 S C -1.029 173.572 174.600 0.001 0.000 1.165 5 S CA -0.420 57.781 58.200 0.002 0.000 0.822 5 S CB 2.528 65.731 63.200 0.004 0.000 1.150 5 S HN 0.482 8.793 8.310 0.002 0.000 0.479 6 S N -1.402 114.298 115.700 0.000 0.000 2.643 6 S HA 0.209 4.679 4.470 0.000 0.000 0.266 6 S C -0.404 174.195 174.600 -0.002 0.000 1.130 6 S CA 0.029 58.229 58.200 -0.001 0.000 0.817 6 S CB 0.706 63.904 63.200 -0.003 0.000 1.107 6 S HN 0.302 8.613 8.310 0.001 0.000 0.471 7 G N 1.801 110.599 108.800 -0.003 0.000 1.920 7 G HA2 -0.165 3.790 3.960 -0.009 0.000 0.210 7 G HA3 -0.165 3.791 3.960 -0.006 0.000 0.210 7 G C -0.676 174.224 174.900 -0.000 0.000 1.302 7 G CA -0.214 44.883 45.100 -0.005 0.000 1.333 7 G HN 0.169 8.458 8.290 -0.002 0.000 0.452 8 K N 2.796 123.199 120.400 0.004 0.000 3.010 8 K HA -0.313 4.017 4.320 0.017 0.000 0.255 8 K C -0.827 175.780 176.600 0.011 0.000 0.929 8 K CA -0.026 56.268 56.287 0.011 0.000 0.687 8 K CB -0.828 31.679 32.500 0.011 0.000 1.304 8 K HN 0.259 8.512 8.250 0.004 0.000 0.479 9 G N -2.703 106.101 108.800 0.006 0.000 2.481 9 G HA2 0.203 4.169 3.960 0.010 0.000 0.315 9 G HA3 0.203 4.163 3.960 -0.001 0.000 0.315 9 G C -1.043 173.861 174.900 0.007 0.000 1.231 9 G CA -0.208 44.895 45.100 0.005 0.000 0.968 9 G HN -0.437 7.834 8.290 0.001 0.020 0.482 10 G N -0.611 108.197 108.800 0.013 0.000 2.435 10 G HA2 -0.081 3.884 3.960 0.008 0.000 0.603 10 G HA3 -0.081 3.891 3.960 0.021 0.000 0.603 10 G C 0.021 174.946 174.900 0.042 0.000 1.496 10 G CA -0.763 44.349 45.100 0.020 0.000 0.896 10 G HN -0.335 7.963 8.290 0.013 0.000 0.657 11 Q N 1.182 121.008 119.800 0.043 0.000 2.399 11 Q HA 0.167 4.532 4.340 0.042 0.000 0.307 11 Q C -0.513 175.535 176.000 0.080 0.000 0.933 11 Q CA -0.086 55.746 55.803 0.048 0.000 0.995 11 Q CB 0.433 29.189 28.738 0.031 0.000 1.191 11 Q HN 0.236 8.526 8.270 0.033 0.000 0.426 12 V N -3.842 116.154 119.914 0.136 0.000 2.644 12 V HA 0.159 4.421 4.120 0.238 0.000 0.295 12 V C -0.541 175.666 176.094 0.188 0.000 1.053 12 V CA -0.846 61.609 62.300 0.259 0.000 0.987 12 V CB 0.873 32.970 31.823 0.456 0.000 1.006 12 V HN -0.969 7.198 8.190 0.123 0.097 0.472 13 R N 4.901 125.398 120.500 -0.006 0.000 2.352 13 R HA 0.323 4.649 4.340 -0.022 0.000 0.304 13 R C -1.040 174.931 176.300 -0.548 0.000 1.104 13 R CA -0.421 55.567 56.100 -0.186 0.000 0.991 13 R CB -0.383 29.783 30.300 -0.222 0.000 1.140 13 R HN 0.227 8.430 8.270 -0.111 0.000 0.540 14 F N 0.704 120.664 119.950 0.017 0.000 2.662 14 F HA 0.355 4.966 4.527 -0.023 -0.098 0.312 14 F C -0.563 175.225 175.800 -0.020 0.000 1.113 14 F CA -1.465 56.525 58.000 -0.016 0.000 0.951 14 F CB 3.521 42.493 39.000 -0.047 0.000 1.344 14 F HN -0.025 8.386 8.300 0.185 0.000 0.462 15 S N 0.581 116.379 115.700 0.163 0.000 2.693 15 S HA 0.378 4.886 4.470 0.062 0.000 0.276 15 S C 1.223 175.858 174.600 0.059 0.000 1.192 15 S CA -1.784 56.462 58.200 0.077 0.000 0.994 15 S CB 1.870 65.094 63.200 0.041 0.000 1.012 15 S HN 0.458 9.171 8.310 0.195 -0.287 0.550 16 N N 3.333 122.052 118.700 0.032 0.000 2.000 16 N HA -0.354 4.398 4.740 0.019 0.000 0.198 16 N C 1.356 176.864 175.510 -0.004 0.000 1.057 16 N CA 3.834 56.893 53.050 0.015 0.000 0.858 16 N CB -0.819 37.674 38.487 0.011 0.000 1.057 16 N HN 0.517 8.914 8.380 0.029 0.000 0.423 17 D N -0.808 119.589 120.400 -0.005 0.000 2.123 17 D HA -0.316 4.311 4.640 -0.023 0.000 0.196 17 D C 1.950 178.227 176.300 -0.038 0.000 0.992 17 D CA 3.169 57.158 54.000 -0.019 0.000 0.833 17 D CB -1.171 39.622 40.800 -0.011 0.000 0.954 17 D HN 0.515 8.886 8.370 0.002 0.000 0.455 18 Q N -0.326 119.462 119.800 -0.020 0.000 2.045 18 Q HA -0.314 4.002 4.340 -0.040 0.000 0.206 18 Q C 2.813 178.721 176.000 -0.154 0.000 0.991 18 Q CA 3.199 58.983 55.803 -0.033 0.000 0.851 18 Q CB -0.127 28.654 28.738 0.071 0.000 0.911 18 Q HN 0.140 8.412 8.270 0.004 0.000 0.418 19 T N 2.335 116.801 114.554 -0.147 0.000 2.684 19 T HA -0.365 3.643 4.350 -0.570 0.000 0.267 19 T C 1.928 176.473 174.700 -0.259 0.000 1.036 19 T CA 4.201 66.129 62.100 -0.287 0.000 1.148 19 T CB -0.639 68.158 68.868 -0.119 0.000 0.863 19 T HN 0.206 8.312 8.240 -0.044 0.108 0.436 20 I N 1.183 121.673 120.570 -0.134 0.000 2.068 20 I HA -0.709 3.417 4.170 -0.074 0.000 0.238 20 I C 1.698 177.741 176.117 -0.124 0.000 1.046 20 I CA 4.792 66.035 61.300 -0.096 0.000 1.306 20 I CB -0.562 37.407 38.000 -0.052 0.000 1.023 20 I HN -0.164 7.991 8.210 -0.093 0.000 0.399 21 E N -1.011 119.113 120.200 -0.127 0.000 2.051 21 E HA -0.334 3.973 4.350 -0.072 0.000 0.192 21 E C 2.888 179.372 176.600 -0.194 0.000 0.991 21 E CA 3.164 59.496 56.400 -0.113 0.000 0.799 21 E CB -0.105 29.549 29.700 -0.078 0.000 0.748 21 E HN -0.631 7.662 8.360 -0.112 0.000 0.449 22 L N -1.772 119.229 121.223 -0.370 0.000 2.151 22 L HA -0.452 3.631 4.340 -0.429 0.000 0.215 22 L C 2.527 178.889 176.870 -0.847 0.000 1.084 22 L CA 3.179 57.585 54.840 -0.724 0.000 0.764 22 L CB -0.351 40.911 42.059 -1.328 0.000 0.891 22 L HN 0.313 8.337 8.230 -0.342 0.000 0.435 23 E N -1.724 118.179 120.200 -0.496 0.000 2.045 23 E HA -0.228 4.143 4.350 0.035 0.000 0.190 23 E C 2.200 178.813 176.600 0.021 0.000 0.968 23 E CA 2.841 59.173 56.400 -0.112 0.000 0.813 23 E CB -0.090 29.618 29.700 0.013 0.000 0.780 23 E HN -0.268 7.716 8.360 -0.409 0.131 0.455 24 K N -1.061 119.331 120.400 -0.013 0.000 2.304 24 K HA -0.394 3.950 4.320 0.040 0.000 0.204 24 K C 2.637 179.268 176.600 0.052 0.000 1.044 24 K CA 3.143 59.444 56.287 0.022 0.000 0.932 24 K CB -0.275 32.224 32.500 -0.001 0.000 0.735 24 K HN -0.254 7.961 8.250 -0.060 0.000 0.468 25 K N -0.797 119.649 120.400 0.077 0.000 2.029 25 K HA -0.103 4.285 4.320 0.114 0.000 0.205 25 K C 1.654 178.407 176.600 0.255 0.000 1.042 25 K CA 1.646 58.037 56.287 0.174 0.000 0.949 25 K CB -0.207 32.472 32.500 0.298 0.000 0.740 25 K HN -0.400 7.799 8.250 0.019 0.062 0.442 26 F N 1.805 121.832 119.950 0.128 0.000 2.225 26 F HA -0.248 4.774 4.527 0.430 -0.236 0.302 26 F C 1.338 177.129 175.800 -0.015 0.000 1.068 26 F CA 2.512 60.575 58.000 0.104 0.000 1.327 26 F CB -0.067 38.842 39.000 -0.153 0.000 1.043 26 F HN -0.733 7.692 8.300 0.209 0.000 0.506 27 E N -3.007 117.209 120.200 0.027 0.000 2.031 27 E HA -0.377 3.846 4.350 -0.211 0.000 0.193 27 E C 2.601 179.084 176.600 -0.195 0.000 0.994 27 E CA 2.991 59.327 56.400 -0.107 0.000 0.800 27 E CB -0.616 29.104 29.700 0.033 0.000 0.752 27 E HN -0.229 8.192 8.360 0.177 0.045 0.447 28 T N -4.959 109.540 114.554 -0.091 0.000 2.951 28 T HA -0.218 4.082 4.350 -0.083 0.000 0.268 28 T C 0.609 175.239 174.700 -0.117 0.000 1.073 28 T CA 1.933 63.985 62.100 -0.080 0.000 1.134 28 T CB 0.684 69.537 68.868 -0.025 0.000 0.884 28 T HN -0.542 7.607 8.240 -0.024 0.076 0.479 29 Q N 0.668 120.388 119.800 -0.133 0.000 2.371 29 Q HA 0.168 4.404 4.340 -0.173 0.000 0.244 29 Q C -1.038 174.876 176.000 -0.142 0.000 0.882 29 Q CA -0.408 55.321 55.803 -0.123 0.000 0.866 29 Q CB 2.494 31.218 28.738 -0.024 0.000 1.399 29 Q HN -0.303 7.791 8.270 -0.102 0.115 0.432 30 K N 4.953 125.149 120.400 -0.340 0.000 2.152 30 K HA -0.212 3.590 4.320 -1.032 -0.101 0.206 30 K C -0.491 176.335 176.600 0.378 0.000 1.048 30 K CA 2.076 58.169 56.287 -0.324 0.000 0.933 30 K CB 0.073 32.382 32.500 -0.318 0.000 0.721 30 K HN 0.448 8.476 8.250 -0.369 0.000 0.447 31 Y N -4.091 116.223 120.300 0.024 0.000 2.659 31 Y HA -0.065 4.541 4.550 0.093 0.000 0.333 31 Y C -0.744 175.090 175.900 -0.110 0.000 1.064 31 Y CA -1.111 56.999 58.100 0.016 0.000 1.141 31 Y CB 2.549 41.010 38.460 0.003 0.000 1.316 31 Y HN -0.773 7.613 8.280 0.222 0.027 0.509 32 L N -0.535 120.650 121.223 -0.063 0.000 2.562 32 L HA 0.198 4.493 4.340 -0.075 0.000 0.266 32 L C -0.969 175.854 176.870 -0.078 0.000 0.949 32 L CA -0.773 53.981 54.840 -0.143 0.000 0.879 32 L CB 3.149 44.985 42.059 -0.372 0.000 1.278 32 L HN 0.090 8.291 8.230 -0.049 0.000 0.404 33 S N 3.756 119.436 115.700 -0.033 0.000 2.573 33 S HA 0.070 4.546 4.470 0.010 0.000 0.277 33 S C -0.390 174.189 174.600 -0.036 0.000 1.346 33 S CA -1.195 56.996 58.200 -0.015 0.000 1.034 33 S CB -0.299 62.896 63.200 -0.009 0.000 0.879 33 S HN 0.180 8.472 8.310 -0.030 0.000 0.528 34 P HA -0.048 4.355 4.420 -0.029 0.000 0.216 34 P C -0.791 176.493 177.300 -0.027 0.000 1.154 34 P CA 3.508 66.595 63.100 -0.022 0.000 0.865 34 P CB -1.489 30.206 31.700 -0.008 0.000 0.789 35 P HA -0.232 4.179 4.420 -0.016 0.000 0.216 35 P C 1.825 179.108 177.300 -0.028 0.000 1.154 35 P CA 3.166 66.253 63.100 -0.020 0.000 0.865 35 P CB -0.368 31.322 31.700 -0.017 0.000 0.789 36 E N -2.378 117.797 120.200 -0.041 0.000 2.035 36 E HA -0.122 4.205 4.350 -0.038 0.000 0.191 36 E C 2.189 178.750 176.600 -0.065 0.000 0.966 36 E CA 2.146 58.515 56.400 -0.051 0.000 0.823 36 E CB -0.469 29.193 29.700 -0.064 0.000 0.791 36 E HN -0.417 7.811 8.360 -0.043 0.107 0.459 37 R N 0.524 120.965 120.500 -0.099 0.000 2.208 37 R HA -0.447 3.804 4.340 -0.148 0.000 0.262 37 R C 2.334 178.600 176.300 -0.056 0.000 1.166 37 R CA 3.407 59.440 56.100 -0.112 0.000 0.987 37 R CB -0.117 30.106 30.300 -0.128 0.000 0.887 37 R HN -0.264 7.939 8.270 -0.110 0.000 0.459 38 K N -2.478 117.898 120.400 -0.040 0.000 2.026 38 K HA -0.291 4.018 4.320 -0.017 0.000 0.208 38 K C 2.622 179.211 176.600 -0.018 0.000 1.048 38 K CA 3.262 59.536 56.287 -0.022 0.000 0.929 38 K CB -0.336 32.153 32.500 -0.017 0.000 0.713 38 K HN -0.136 8.062 8.250 -0.043 0.025 0.439 39 R N -1.404 119.083 120.500 -0.021 0.000 2.075 39 R HA -0.264 4.068 4.340 -0.012 0.000 0.232 39 R C 2.435 178.726 176.300 -0.015 0.000 1.126 39 R CA 2.646 58.736 56.100 -0.016 0.000 0.963 39 R CB -0.253 30.037 30.300 -0.017 0.000 0.858 39 R HN -0.139 8.032 8.270 -0.026 0.083 0.435 40 L N 0.041 121.251 121.223 -0.022 0.000 1.990 40 L HA -0.428 3.905 4.340 -0.011 0.000 0.213 40 L C 0.994 177.863 176.870 -0.001 0.000 1.072 40 L CA 3.405 58.236 54.840 -0.015 0.000 0.755 40 L CB -0.265 41.776 42.059 -0.030 0.000 0.889 40 L HN 0.271 8.371 8.230 -0.033 0.111 0.432 41 A N -4.240 118.581 122.820 0.001 0.000 2.084 41 A HA -0.358 3.981 4.320 0.032 0.000 0.221 41 A C 1.489 179.078 177.584 0.009 0.000 1.161 41 A CA 3.067 55.113 52.037 0.015 0.000 0.653 41 A CB -0.807 18.201 19.000 0.014 0.000 0.802 41 A HN -0.165 7.979 8.150 -0.010 0.000 0.457 42 K N -3.520 116.881 120.400 0.001 0.000 2.211 42 K HA -0.102 4.218 4.320 -0.000 0.000 0.201 42 K C 1.252 177.851 176.600 -0.001 0.000 1.052 42 K CA 1.708 57.994 56.287 -0.001 0.000 0.973 42 K CB 0.061 32.559 32.500 -0.004 0.000 0.766 42 K HN -0.238 7.828 8.250 -0.002 0.183 0.466 43 M N -0.909 118.690 119.600 -0.002 0.000 2.123 43 M HA -0.195 4.283 4.480 -0.003 0.000 0.263 43 M C 1.156 177.455 176.300 -0.001 0.000 1.069 43 M CA 2.748 58.047 55.300 -0.003 0.000 1.133 43 M CB 0.592 33.189 32.600 -0.004 0.000 1.356 43 M HN -0.569 7.603 8.290 -0.002 0.117 0.415 44 L N -5.332 115.892 121.223 0.003 0.000 2.591 44 L HA 0.069 4.409 4.340 0.000 0.000 0.228 44 L C -0.528 176.351 176.870 0.014 0.000 1.133 44 L CA -0.296 54.548 54.840 0.007 0.000 0.880 44 L CB 0.390 42.454 42.059 0.008 0.000 1.033 44 L HN -0.232 8.001 8.230 0.005 0.000 0.450 45 Q N -7.058 112.748 119.800 0.010 0.000 2.503 45 Q HA -0.357 4.017 4.340 0.002 -0.032 0.267 45 Q C -0.928 175.076 176.000 0.007 0.000 1.030 45 Q CA 0.769 56.575 55.803 0.005 0.000 1.041 45 Q CB -2.936 25.802 28.738 0.000 0.000 1.406 45 Q HN -0.001 8.085 8.270 0.007 0.189 0.524 46 L N -4.122 117.116 121.223 0.025 0.000 2.397 46 L HA 0.220 4.563 4.340 0.004 0.000 0.266 46 L C -0.204 176.680 176.870 0.024 0.000 1.040 46 L CA -1.758 53.103 54.840 0.036 0.000 0.800 46 L CB 1.829 43.957 42.059 0.115 0.000 1.324 46 L HN -0.594 7.552 8.230 0.028 0.101 0.469 47 S N -0.932 114.784 115.700 0.027 0.000 2.549 47 S HA 0.216 4.694 4.470 0.013 0.000 0.297 47 S C 0.860 175.489 174.600 0.048 0.000 1.115 47 S CA -1.309 56.904 58.200 0.022 0.000 1.059 47 S CB 2.834 66.035 63.200 0.001 0.000 1.046 47 S HN -0.288 8.186 8.310 0.029 -0.147 0.506 48 E N 5.421 125.640 120.200 0.031 0.000 2.086 48 E HA -0.460 3.905 4.350 0.025 0.000 0.200 48 E C 2.155 178.788 176.600 0.054 0.000 1.012 48 E CA 4.253 60.672 56.400 0.031 0.000 0.812 48 E CB -0.065 29.644 29.700 0.015 0.000 0.743 48 E HN 0.680 9.051 8.360 0.019 0.000 0.453 49 R N -2.502 118.031 120.500 0.054 0.000 2.152 49 R HA -0.330 4.050 4.340 0.067 0.000 0.232 49 R C 2.379 178.755 176.300 0.126 0.000 1.117 49 R CA 3.096 59.239 56.100 0.071 0.000 0.981 49 R CB -0.488 29.841 30.300 0.048 0.000 0.870 49 R HN 0.180 8.472 8.270 0.038 0.001 0.451 50 Q N -1.099 118.786 119.800 0.141 0.000 2.137 50 Q HA -0.182 4.329 4.340 0.285 0.000 0.198 50 Q C 2.610 178.859 176.000 0.416 0.000 0.960 50 Q CA 2.906 58.867 55.803 0.263 0.000 0.847 50 Q CB 0.269 29.091 28.738 0.139 0.000 0.915 50 Q HN -0.216 7.958 8.270 0.095 0.153 0.448 51 V N -1.699 118.381 119.914 0.277 0.000 3.129 51 V HA -0.221 4.151 4.120 0.419 0.000 0.259 51 V C 1.417 177.661 176.094 0.250 0.000 1.116 51 V CA 2.613 65.085 62.300 0.285 0.000 1.127 51 V CB -0.536 31.354 31.823 0.111 0.000 0.742 51 V HN 0.310 8.518 8.190 0.183 0.092 0.474 52 K N -0.254 120.245 120.400 0.164 0.000 2.242 52 K HA -0.031 4.289 4.320 0.001 0.000 0.200 52 K C 1.718 178.403 176.600 0.142 0.000 1.050 52 K CA 2.708 59.046 56.287 0.085 0.000 0.981 52 K CB -0.562 31.961 32.500 0.039 0.000 0.795 52 K HN -0.047 8.156 8.250 0.160 0.142 0.477 53 T N 3.660 118.334 114.554 0.200 0.000 2.809 53 T HA -0.134 4.282 4.350 0.111 0.000 0.260 53 T C 0.911 175.738 174.700 0.212 0.000 1.039 53 T CA 5.387 67.593 62.100 0.177 0.000 1.141 53 T CB 0.109 69.082 68.868 0.174 0.000 0.869 53 T HN -0.248 8.021 8.240 0.219 0.102 0.437 54 W N 1.627 123.008 121.300 0.136 0.000 2.298 54 W HA -0.468 4.176 4.660 -0.027 0.000 0.328 54 W C 1.606 178.083 176.519 -0.070 0.000 1.259 54 W CA 4.512 61.857 57.345 0.001 0.000 1.251 54 W CB -0.099 29.292 29.460 -0.115 0.000 1.161 54 W HN -0.514 7.984 8.180 0.529 0.000 0.466 55 F N -3.331 116.807 119.950 0.313 0.000 2.043 55 F HA -0.653 4.007 4.527 0.222 0.000 0.297 55 F C 2.374 178.114 175.800 -0.099 0.000 1.121 55 F CA 4.680 62.772 58.000 0.154 0.000 1.199 55 F CB -0.750 38.331 39.000 0.135 0.000 0.968 55 F HN -0.686 8.219 8.300 1.008 0.000 0.478 56 Q N -2.095 117.737 119.800 0.054 0.000 2.047 56 Q HA -0.583 3.694 4.340 -0.105 0.000 0.211 56 Q C 2.567 178.566 176.000 -0.002 0.000 1.005 56 Q CA 3.587 59.372 55.803 -0.029 0.000 0.866 56 Q CB -0.289 28.447 28.738 -0.005 0.000 0.938 56 Q HN -0.537 7.805 8.270 0.119 0.000 0.414 57 N N -1.249 117.402 118.700 -0.082 0.000 2.120 57 N HA -0.308 4.392 4.740 -0.067 0.000 0.188 57 N C 2.190 177.541 175.510 -0.265 0.000 1.024 57 N CA 2.473 55.434 53.050 -0.149 0.000 0.852 57 N CB -0.491 37.882 38.487 -0.190 0.000 1.003 57 N HN -0.115 8.226 8.380 -0.064 0.000 0.424 58 R N 0.686 120.871 120.500 -0.525 0.000 2.122 58 R HA -0.391 3.433 4.340 -0.860 0.000 0.236 58 R C 2.096 178.199 176.300 -0.328 0.000 1.129 58 R CA 2.833 58.444 56.100 -0.816 0.000 0.925 58 R CB -0.303 29.058 30.300 -1.564 0.000 0.850 58 R HN 0.376 8.127 8.270 -0.560 0.184 0.431 59 R N -0.991 119.566 120.500 0.094 0.000 2.112 59 R HA -0.422 4.461 4.340 0.906 0.000 0.242 59 R C 2.047 178.590 176.300 0.406 0.000 1.137 59 R CA 3.322 59.764 56.100 0.570 0.000 0.944 59 R CB -0.220 30.460 30.300 0.632 0.000 0.857 59 R HN -0.190 8.143 8.270 0.106 0.000 0.435 60 A N -3.558 119.391 122.820 0.216 0.000 2.009 60 A HA -0.306 4.110 4.320 0.159 0.000 0.222 60 A C 1.808 179.440 177.584 0.078 0.000 1.175 60 A CA 3.039 55.154 52.037 0.131 0.000 0.651 60 A CB -0.828 18.209 19.000 0.063 0.000 0.815 60 A HN -0.372 7.886 8.150 0.180 0.000 0.459 61 K N -2.211 118.217 120.400 0.045 0.000 2.141 61 K HA -0.114 4.196 4.320 -0.017 0.000 0.202 61 K C 1.534 178.171 176.600 0.061 0.000 1.045 61 K CA 1.818 58.105 56.287 0.001 0.000 0.971 61 K CB 0.301 32.749 32.500 -0.086 0.000 0.795 61 K HN -0.449 7.660 8.250 0.019 0.153 0.459 62 W N 0.746 122.027 121.300 -0.033 0.000 2.305 62 W HA -0.498 4.174 4.660 0.021 0.000 0.308 62 W C 1.488 178.051 176.519 0.073 0.000 1.226 62 W CA 3.828 61.211 57.345 0.063 0.000 1.253 62 W CB -0.093 29.538 29.460 0.284 0.000 1.146 62 W HN 0.280 8.455 8.180 0.256 0.160 0.507 63 R N -2.706 117.678 120.500 -0.194 0.000 2.115 63 R HA -0.483 3.111 4.340 -1.244 0.000 0.239 63 R C 2.095 178.125 176.300 -0.449 0.000 1.133 63 R CA 3.528 59.295 56.100 -0.555 0.000 0.935 63 R CB -0.459 29.766 30.300 -0.124 0.000 0.853 63 R HN 0.067 8.511 8.270 0.301 0.007 0.433 64 R N -4.571 115.793 120.500 -0.226 0.000 2.096 64 R HA -0.236 4.008 4.340 -0.161 0.000 0.235 64 R C 1.630 177.816 176.300 -0.190 0.000 1.127 64 R CA 2.218 58.216 56.100 -0.169 0.000 0.968 64 R CB -0.230 30.013 30.300 -0.095 0.000 0.861 64 R HN -0.554 7.633 8.270 -0.139 0.000 0.440 65 S N -1.060 114.514 115.700 -0.209 0.000 2.368 65 S HA -0.130 4.278 4.470 -0.104 0.000 0.224 65 S C 0.875 175.344 174.600 -0.219 0.000 1.029 65 S CA 1.962 60.065 58.200 -0.161 0.000 0.988 65 S CB 0.705 63.860 63.200 -0.075 0.000 0.838 65 S HN -0.638 7.437 8.310 -0.206 0.111 0.462 66 G N 0.123 108.657 108.800 -0.443 0.000 2.444 66 G HA2 0.250 4.087 3.960 -0.205 0.000 0.268 66 G HA3 0.250 3.847 3.960 -0.605 0.000 0.268 66 G C -1.689 173.046 174.900 -0.275 0.000 1.203 66 G CA -2.056 42.811 45.100 -0.388 0.000 0.835 66 G HN -0.096 7.705 8.290 -0.680 0.080 0.543 67 P HA -0.055 4.302 4.420 -0.104 0.000 0.221 67 P C -0.641 176.592 177.300 -0.112 0.000 1.150 67 P CA -0.009 63.026 63.100 -0.109 0.000 0.800 67 P CB 0.419 32.084 31.700 -0.059 0.000 0.787 68 S N -1.095 114.529 115.700 -0.127 0.000 3.689 68 S HA -0.173 4.267 4.470 -0.050 0.000 0.439 68 S C 0.367 174.908 174.600 -0.099 0.000 1.025 68 S CA 0.757 58.900 58.200 -0.096 0.000 1.576 68 S CB 0.226 63.365 63.200 -0.102 0.000 0.965 68 S HN -0.396 7.799 8.310 -0.140 0.031 0.578 69 S N 4.407 120.070 115.700 -0.062 0.000 2.345 69 S HA -0.060 4.371 4.470 -0.066 0.000 0.219 69 S C 0.596 175.172 174.600 -0.040 0.000 1.031 69 S CA 1.273 59.442 58.200 -0.053 0.000 0.984 69 S CB 0.468 63.646 63.200 -0.037 0.000 0.874 69 S HN 0.302 8.584 8.310 -0.047 0.000 0.451 70 G N 0.000 108.785 108.800 -0.024 0.000 5.446 70 G HA2 0.000 nan 3.960 nan 0.000 0.244 70 G HA3 0.000 3.952 3.960 -0.013 0.000 0.244 70 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 70 G HN 0.000 8.277 8.290 -0.022 0.000 0.925