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 6gat_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKNGEQNGPT TCTNCFTQTT PVWRRNPEGQ PLCNACGLFL KLHGVVRPLS DATA SEQUENCE LKTDVIKKRN RNSANS 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 4.479 4.480 -0.002 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 K N -1.503 118.897 120.400 0.001 0.000 4.812 2 K HA -0.493 3.829 4.320 0.004 0.000 0.358 2 K C -0.699 175.899 176.600 -0.003 0.000 0.655 2 K CA 1.600 57.888 56.287 0.001 0.000 1.499 2 K CB -1.780 30.721 32.500 0.002 0.000 1.398 2 K HN 0.465 8.717 8.250 0.002 0.000 0.574 3 N N -1.248 117.448 118.700 -0.006 0.000 4.161 3 N HA -0.228 4.504 4.740 -0.014 0.000 0.323 3 N C -0.536 174.966 175.510 -0.012 0.000 2.153 3 N CA 0.577 53.620 53.050 -0.013 0.000 3.017 3 N CB 0.786 39.262 38.487 -0.018 0.000 0.293 3 N HN 0.309 8.535 8.380 -0.005 0.151 0.790 4 G N 0.080 108.871 108.800 -0.014 0.000 2.279 4 G HA2 -0.258 3.697 3.960 -0.007 0.000 0.285 4 G HA3 -0.258 3.694 3.960 -0.013 0.000 0.285 4 G C -0.618 174.275 174.900 -0.011 0.000 0.910 4 G CA 1.191 46.284 45.100 -0.011 0.000 1.477 4 G HN 0.321 8.601 8.290 -0.017 0.000 0.385 5 E N 3.930 124.128 120.200 -0.004 0.000 3.669 5 E HA -0.567 3.787 4.350 0.006 0.000 0.355 5 E C -0.658 175.938 176.600 -0.007 0.000 1.404 5 E CA 2.553 58.954 56.400 0.001 0.000 1.689 5 E CB -0.637 29.066 29.700 0.005 0.000 1.592 5 E HN 0.206 8.565 8.360 -0.002 0.000 0.353 6 Q N 0.331 120.119 119.800 -0.021 0.000 2.849 6 Q HA 0.215 4.533 4.340 -0.036 0.000 0.289 6 Q C -1.261 174.704 176.000 -0.060 0.000 1.012 6 Q CA -1.941 53.834 55.803 -0.045 0.000 0.899 6 Q CB -0.310 28.386 28.738 -0.070 0.000 1.235 6 Q HN -0.206 8.067 8.270 -0.020 -0.015 0.457 7 N N 2.975 121.649 118.700 -0.043 0.000 1.830 7 N HA -0.397 4.365 4.740 -0.031 -0.041 0.306 7 N C 0.619 176.095 175.510 -0.057 0.000 1.266 7 N CA 1.342 54.368 53.050 -0.041 0.000 0.920 7 N CB -0.513 37.953 38.487 -0.034 0.000 1.234 7 N HN 0.154 8.458 8.380 -0.032 0.057 0.498 8 G N 2.499 111.267 108.800 -0.053 0.000 2.526 8 G HA2 -0.296 3.636 3.960 -0.048 0.000 0.225 8 G HA3 -0.296 3.618 3.960 -0.077 0.000 0.225 8 G C -2.551 172.290 174.900 -0.098 0.000 1.120 8 G CA -0.796 44.263 45.100 -0.067 0.000 0.904 8 G HN 0.146 8.411 8.290 -0.040 0.000 0.498 9 P HA -0.247 4.173 4.420 -0.069 -0.041 0.251 9 P C -0.634 176.570 177.300 -0.160 0.000 1.116 9 P CA 0.074 63.130 63.100 -0.074 0.000 0.776 9 P CB 0.304 31.996 31.700 -0.013 0.000 0.701 10 T N 7.806 122.175 114.554 -0.308 0.000 2.708 10 T HA -0.227 3.747 4.350 -0.628 0.000 0.257 10 T C -0.493 173.905 174.700 -0.504 0.000 1.002 10 T CA 2.105 63.775 62.100 -0.716 0.000 1.269 10 T CB -0.529 67.489 68.868 -1.416 0.000 0.966 10 T HN 0.257 8.342 8.240 -0.258 0.000 0.534 11 T N 7.373 121.783 114.554 -0.241 0.000 2.809 11 T HA 0.273 4.888 4.350 0.212 -0.138 0.284 11 T C -0.782 173.946 174.700 0.047 0.000 0.992 11 T CA -0.730 61.396 62.100 0.044 0.000 0.957 11 T CB 1.598 70.512 68.868 0.076 0.000 0.942 11 T HN -0.246 7.842 8.240 -0.253 0.000 0.439 12 C N 9.324 128.751 119.300 0.211 0.000 2.409 12 C HA -0.224 4.345 4.460 0.181 0.000 0.399 12 C C 2.285 177.188 174.990 -0.146 0.000 1.505 12 C CA 0.488 59.575 59.018 0.115 0.000 1.435 12 C CB -0.194 27.623 27.740 0.128 0.000 2.462 12 C HN 0.322 8.777 8.230 0.375 0.000 0.619 13 T N 8.892 123.362 114.554 -0.140 0.000 3.077 13 T HA -0.260 3.898 4.350 -0.320 0.000 0.269 13 T C 0.212 174.719 174.700 -0.322 0.000 1.146 13 T CA 2.780 64.735 62.100 -0.242 0.000 1.091 13 T CB -0.687 68.105 68.868 -0.127 0.000 0.892 13 T HN 0.240 8.443 8.240 -0.062 0.000 0.533 14 N N 0.195 118.745 118.700 -0.250 0.000 2.482 14 N HA 0.021 4.645 4.740 -0.192 0.000 0.179 14 N C -0.353 175.003 175.510 -0.256 0.000 1.039 14 N CA 1.913 54.842 53.050 -0.202 0.000 0.884 14 N CB 1.595 40.037 38.487 -0.075 0.000 1.113 14 N HN -0.157 8.029 8.380 -0.166 0.095 0.440 15 C N -4.608 114.549 119.300 -0.238 0.000 3.486 15 C HA 0.409 4.863 4.460 -0.010 0.000 0.264 15 C C -0.391 174.657 174.990 0.096 0.000 1.756 15 C CA -2.190 56.789 59.018 -0.066 0.000 1.764 15 C CB -0.138 27.607 27.740 0.009 0.000 3.238 15 C HN -0.513 7.603 8.230 -0.191 0.000 0.524 16 F N -3.977 116.009 119.950 0.060 0.000 2.945 16 F HA -0.446 4.177 4.527 0.073 -0.052 0.334 16 F C -0.015 175.843 175.800 0.097 0.000 0.683 16 F CA 1.969 60.010 58.000 0.068 0.000 1.044 16 F CB -2.526 36.498 39.000 0.040 0.000 1.478 16 F HN 0.546 8.391 8.300 -0.614 0.087 0.324 17 T N 0.256 114.942 114.554 0.221 0.000 2.905 17 T HA -0.219 4.221 4.350 0.151 0.000 0.299 17 T C 0.424 175.288 174.700 0.274 0.000 1.024 17 T CA 2.724 64.928 62.100 0.172 0.000 1.151 17 T CB 0.502 69.408 68.868 0.064 0.000 0.987 17 T HN -0.877 7.354 8.240 0.156 0.103 0.535 18 Q N 5.099 125.038 119.800 0.233 0.000 2.378 18 Q HA 0.278 5.094 4.340 0.525 -0.161 0.229 18 Q C -0.853 175.303 176.000 0.259 0.000 0.882 18 Q CA 1.321 57.322 55.803 0.330 0.000 0.936 18 Q CB 1.636 30.499 28.738 0.210 0.000 1.092 18 Q HN 0.452 8.817 8.270 0.159 0.000 0.535 19 T N 1.594 116.198 114.554 0.083 0.000 2.767 19 T HA 0.125 4.492 4.350 0.029 0.000 0.284 19 T C -0.784 173.807 174.700 -0.182 0.000 0.973 19 T CA 0.491 62.583 62.100 -0.013 0.000 0.996 19 T CB 0.347 69.213 68.868 -0.004 0.000 0.927 19 T HN -0.382 7.902 8.240 0.072 0.000 0.456 20 T N 3.786 118.159 114.554 -0.302 0.000 3.087 20 T HA 0.252 4.427 4.350 -0.291 0.000 0.351 20 T C -1.753 172.723 174.700 -0.373 0.000 1.520 20 T CA -2.921 58.917 62.100 -0.436 0.000 1.111 20 T CB 2.773 71.141 68.868 -0.834 0.000 1.353 20 T HN -0.295 7.814 8.240 -0.218 0.000 0.481 21 P HA 0.055 4.400 4.420 -0.124 0.000 0.222 21 P C -1.393 175.794 177.300 -0.188 0.000 1.147 21 P CA 0.736 63.735 63.100 -0.168 0.000 0.790 21 P CB 0.469 32.101 31.700 -0.114 0.000 0.780 22 V N -3.614 116.117 119.914 -0.306 0.000 3.108 22 V HA 0.169 4.196 4.120 -0.155 0.000 0.287 22 V C -2.472 173.415 176.094 -0.345 0.000 1.436 22 V CA -1.827 60.336 62.300 -0.227 0.000 1.001 22 V CB 2.484 34.258 31.823 -0.081 0.000 1.141 22 V HN -0.741 7.163 8.190 -0.404 0.043 0.443 23 W N 2.930 124.234 121.300 0.007 0.000 2.417 23 W HA 0.147 4.902 4.660 0.005 -0.092 0.317 23 W C -0.575 175.947 176.519 0.005 0.000 1.121 23 W CA -0.926 56.423 57.345 0.005 0.000 1.208 23 W CB 1.664 31.126 29.460 0.003 0.000 1.253 23 W HN -0.142 8.135 8.180 0.162 0.000 0.533 24 R N 1.423 122.078 120.500 0.258 0.000 2.810 24 R HA 0.532 4.944 4.340 0.121 0.000 0.245 24 R C -0.653 175.733 176.300 0.144 0.000 1.168 24 R CA -2.047 54.142 56.100 0.149 0.000 1.096 24 R CB 2.454 32.812 30.300 0.097 0.000 1.259 24 R HN 0.789 9.242 8.270 0.305 0.000 0.518 25 R N -1.839 118.715 120.500 0.090 0.000 2.817 25 R HA 0.603 5.124 4.340 0.066 -0.142 0.268 25 R C -0.616 175.711 176.300 0.045 0.000 1.027 25 R CA -1.541 54.596 56.100 0.063 0.000 0.928 25 R CB 3.051 33.379 30.300 0.046 0.000 1.228 25 R HN 0.133 8.448 8.270 0.075 0.000 0.469 26 N N 0.068 118.787 118.700 0.032 0.000 2.240 26 N HA 0.552 5.308 4.740 0.027 0.000 0.302 26 N C -1.390 174.130 175.510 0.015 0.000 1.106 26 N CA -3.010 50.055 53.050 0.024 0.000 0.778 26 N CB 1.776 40.277 38.487 0.023 0.000 1.431 26 N HN 0.093 8.489 8.380 0.026 0.000 0.479 27 P HA -0.141 4.284 4.420 0.008 0.000 0.228 27 P C -0.980 176.324 177.300 0.005 0.000 1.143 27 P CA 2.132 65.237 63.100 0.008 0.000 0.771 27 P CB -0.224 31.480 31.700 0.007 0.000 0.764 28 E N -4.063 116.140 120.200 0.005 0.000 2.431 28 E HA 0.000 4.350 4.350 0.000 0.000 0.200 28 E C 0.730 177.328 176.600 -0.003 0.000 0.995 28 E CA -0.218 56.182 56.400 0.001 0.000 0.915 28 E CB 0.200 29.901 29.700 0.000 0.000 0.930 28 E HN -0.268 7.951 8.360 0.008 0.146 0.496 29 G N -0.446 108.353 108.800 -0.001 0.000 2.141 29 G HA2 -0.384 3.575 3.960 -0.003 0.000 0.231 29 G HA3 -0.384 3.571 3.960 -0.009 0.000 0.231 29 G C -0.685 174.207 174.900 -0.013 0.000 0.984 29 G CA 0.113 45.209 45.100 -0.006 0.000 0.660 29 G HN 0.445 8.569 8.290 0.004 0.168 0.525 30 Q N 0.211 120.006 119.800 -0.010 0.000 2.261 30 Q HA 0.331 4.652 4.340 -0.031 0.000 0.252 30 Q C -2.060 173.933 176.000 -0.012 0.000 0.915 30 Q CA -3.390 52.402 55.803 -0.019 0.000 0.915 30 Q CB 0.051 28.779 28.738 -0.017 0.000 1.204 30 Q HN -0.212 8.018 8.270 -0.003 0.038 0.421 31 P HA 0.093 4.518 4.420 0.008 0.000 0.276 31 P C -1.724 175.614 177.300 0.063 0.000 1.230 31 P CA -0.315 62.771 63.100 -0.024 0.000 0.776 31 P CB 0.865 32.466 31.700 -0.165 0.000 0.888 32 L N 1.161 122.499 121.223 0.191 0.000 2.409 32 L HA 0.492 4.941 4.340 0.182 0.000 0.262 32 L C -0.084 177.009 176.870 0.372 0.000 0.992 32 L CA -1.921 53.053 54.840 0.222 0.000 0.817 32 L CB 4.673 46.804 42.059 0.121 0.000 1.350 32 L HN -0.213 8.151 8.230 0.222 0.000 0.411 33 C N -0.188 119.262 119.300 0.249 0.000 2.640 33 C HA 0.185 4.500 4.460 -0.242 0.000 0.330 33 C C 1.406 176.370 174.990 -0.044 0.000 1.416 33 C CA -1.169 57.832 59.018 -0.027 0.000 2.396 33 C CB 1.583 29.254 27.740 -0.115 0.000 2.330 33 C HN 0.291 8.637 8.230 0.192 0.000 0.704 34 N N 0.917 119.528 118.700 -0.148 0.000 2.188 34 N HA -0.351 4.373 4.740 -0.027 0.000 0.184 34 N C 1.693 177.195 175.510 -0.013 0.000 1.018 34 N CA 3.331 56.340 53.050 -0.069 0.000 0.858 34 N CB -0.728 37.696 38.487 -0.105 0.000 0.989 34 N HN -0.044 8.166 8.380 -0.284 0.000 0.426 35 A N 0.541 123.347 122.820 -0.024 0.000 1.865 35 A HA -0.269 4.079 4.320 0.045 0.000 0.217 35 A C 2.058 179.688 177.584 0.077 0.000 1.191 35 A CA 2.918 54.968 52.037 0.023 0.000 0.623 35 A CB -0.801 18.189 19.000 -0.016 0.000 0.826 35 A HN -0.217 7.892 8.150 -0.068 0.000 0.444 36 C N -1.977 117.354 119.300 0.052 0.000 2.429 36 C HA -0.349 4.178 4.460 0.113 0.000 0.277 36 C C 2.944 178.004 174.990 0.116 0.000 1.262 36 C CA 4.135 63.205 59.018 0.087 0.000 1.733 36 C CB -1.635 26.134 27.740 0.047 0.000 2.010 36 C HN -0.324 7.918 8.230 0.020 0.000 0.483 37 G N -0.271 108.580 108.800 0.086 0.000 2.440 37 G HA2 -0.326 3.680 3.960 0.077 0.000 0.218 37 G HA3 -0.326 3.676 3.960 0.070 0.000 0.218 37 G C 1.230 176.180 174.900 0.083 0.000 1.154 37 G CA 2.051 47.198 45.100 0.079 0.000 0.767 37 G HN -0.470 7.862 8.290 0.070 0.000 0.552 38 L N 1.561 122.838 121.223 0.089 0.000 2.007 38 L HA -0.281 4.092 4.340 0.056 0.000 0.205 38 L C 1.793 178.743 176.870 0.134 0.000 1.073 38 L CA 2.761 57.654 54.840 0.088 0.000 0.744 38 L CB -0.024 42.085 42.059 0.083 0.000 0.898 38 L HN 0.110 8.279 8.230 0.080 0.110 0.435 39 F N -0.373 119.613 119.950 0.060 0.000 2.113 39 F HA -0.349 4.323 4.527 0.240 0.000 0.297 39 F C 1.682 177.570 175.800 0.146 0.000 1.103 39 F CA 4.129 62.187 58.000 0.096 0.000 1.248 39 F CB 0.338 39.287 39.000 -0.084 0.000 0.999 39 F HN 0.518 8.871 8.300 0.280 0.114 0.475 40 L N -0.012 121.417 121.223 0.344 0.000 2.012 40 L HA -0.400 4.138 4.340 0.331 0.000 0.210 40 L C 1.492 178.420 176.870 0.096 0.000 1.073 40 L CA 3.857 58.840 54.840 0.237 0.000 0.748 40 L CB -0.256 41.904 42.059 0.169 0.000 0.891 40 L HN 0.564 8.877 8.230 0.339 0.120 0.431 41 K N -1.945 118.494 120.400 0.065 0.000 2.057 41 K HA -0.327 4.003 4.320 0.018 0.000 0.207 41 K C 1.980 178.558 176.600 -0.037 0.000 1.049 41 K CA 2.990 59.287 56.287 0.017 0.000 0.931 41 K CB -0.100 32.411 32.500 0.018 0.000 0.714 41 K HN -0.729 7.573 8.250 0.087 0.000 0.440 42 L N -3.423 117.759 121.223 -0.069 0.000 2.109 42 L HA -0.262 3.978 4.340 -0.166 0.000 0.207 42 L C 2.341 178.993 176.870 -0.363 0.000 1.086 42 L CA 2.378 57.098 54.840 -0.200 0.000 0.760 42 L CB 0.207 42.129 42.059 -0.229 0.000 0.910 42 L HN -0.375 7.842 8.230 -0.023 0.000 0.437 43 H N -3.394 115.427 119.070 -0.414 0.000 2.431 43 H HA 0.052 4.421 4.556 -0.312 0.000 0.295 43 H C 1.216 176.460 175.328 -0.140 0.000 1.038 43 H CA 1.416 57.243 56.048 -0.367 0.000 1.360 43 H CB 0.704 30.071 29.762 -0.659 0.000 1.433 43 H HN 0.241 8.336 8.280 -0.124 0.110 0.536 44 G N -0.950 107.873 108.800 0.038 0.000 2.155 44 G HA2 -0.424 3.598 3.960 0.039 0.000 0.257 44 G HA3 -0.424 3.541 3.960 0.008 0.000 0.257 44 G C -1.280 173.663 174.900 0.073 0.000 0.983 44 G CA 0.960 46.083 45.100 0.039 0.000 0.676 44 G HN 0.520 8.712 8.290 0.045 0.125 0.528 45 V N -5.231 114.761 119.914 0.129 0.000 3.049 45 V HA 0.356 4.528 4.120 0.086 0.000 0.309 45 V C -0.512 175.673 176.094 0.151 0.000 1.148 45 V CA -2.550 59.824 62.300 0.122 0.000 0.990 45 V CB 2.914 34.810 31.823 0.121 0.000 1.039 45 V HN -0.866 7.386 8.190 0.181 0.047 0.430 46 V N 0.474 120.447 119.914 0.099 0.000 3.230 46 V HA -0.182 3.981 4.120 0.072 0.000 0.302 46 V C -0.102 176.040 176.094 0.080 0.000 1.158 46 V CA 1.153 63.498 62.300 0.076 0.000 1.279 46 V CB 0.515 32.365 31.823 0.045 0.000 0.983 46 V HN -0.033 8.203 8.190 0.077 0.000 0.506 47 R N 3.263 123.773 120.500 0.017 0.000 2.604 47 R HA 0.453 4.767 4.340 -0.044 0.000 0.281 47 R C -2.769 173.466 176.300 -0.109 0.000 1.020 47 R CA -2.350 53.701 56.100 -0.082 0.000 0.899 47 R CB 2.374 32.511 30.300 -0.273 0.000 1.205 47 R HN 0.236 8.510 8.270 0.007 0.000 0.450 48 P HA -0.056 4.336 4.420 -0.047 0.000 0.247 48 P C -0.103 177.134 177.300 -0.105 0.000 1.147 48 P CA 0.183 63.234 63.100 -0.082 0.000 0.964 48 P CB -0.181 31.474 31.700 -0.076 0.000 0.944 49 L N 4.976 126.159 121.223 -0.067 0.000 2.447 49 L HA -0.400 3.881 4.340 -0.098 0.000 0.225 49 L C 2.026 178.873 176.870 -0.039 0.000 1.148 49 L CA 1.800 56.607 54.840 -0.054 0.000 0.808 49 L CB -0.354 41.708 42.059 0.006 0.000 0.928 49 L HN 0.095 8.300 8.230 -0.041 0.000 0.448 50 S N -1.891 113.786 115.700 -0.038 0.000 2.500 50 S HA -0.242 4.221 4.470 -0.012 0.000 0.239 50 S C 1.029 175.601 174.600 -0.047 0.000 0.989 50 S CA 1.815 59.997 58.200 -0.030 0.000 0.951 50 S CB -0.424 62.760 63.200 -0.028 0.000 0.759 50 S HN -0.098 8.097 8.310 -0.042 0.090 0.523 51 L N -1.455 119.720 121.223 -0.080 0.000 2.131 51 L HA -0.109 4.187 4.340 -0.074 0.000 0.206 51 L C 0.910 177.737 176.870 -0.071 0.000 1.087 51 L CA 0.902 55.687 54.840 -0.093 0.000 0.767 51 L CB 0.244 42.208 42.059 -0.158 0.000 0.917 51 L HN -0.580 7.512 8.230 -0.101 0.078 0.441 52 K N -0.194 120.167 120.400 -0.066 0.000 2.552 52 K HA -0.234 4.056 4.320 -0.050 0.000 0.276 52 K C -0.832 175.756 176.600 -0.020 0.000 0.960 52 K CA 1.028 57.292 56.287 -0.037 0.000 0.961 52 K CB 0.551 33.047 32.500 -0.006 0.000 0.902 52 K HN -0.506 7.697 8.250 -0.078 0.000 0.515 53 T N -0.044 114.502 114.554 -0.014 0.000 2.816 53 T HA 0.211 4.558 4.350 -0.005 0.000 0.299 53 T C -0.872 173.827 174.700 -0.001 0.000 1.230 53 T CA -1.276 60.818 62.100 -0.009 0.000 1.007 53 T CB 2.491 71.349 68.868 -0.016 0.000 1.289 53 T HN -0.103 8.127 8.240 -0.016 0.000 0.508 54 D N 0.586 120.986 120.400 0.001 0.000 2.339 54 D HA 0.161 4.809 4.640 0.012 0.000 0.217 54 D C -0.290 176.008 176.300 -0.003 0.000 1.050 54 D CA 0.935 54.938 54.000 0.005 0.000 0.856 54 D CB 0.304 41.108 40.800 0.007 0.000 0.922 54 D HN 0.150 8.519 8.370 -0.002 0.000 0.518 55 V N 0.569 120.478 119.914 -0.009 0.000 2.495 55 V HA 0.120 4.233 4.120 -0.011 0.000 0.298 55 V C -1.247 174.836 176.094 -0.018 0.000 1.031 55 V CA -0.901 61.392 62.300 -0.012 0.000 0.871 55 V CB 2.091 33.908 31.823 -0.010 0.000 0.988 55 V HN -0.341 7.765 8.190 -0.009 0.078 0.432 56 I N 6.023 126.580 120.570 -0.022 0.000 2.377 56 I HA 0.124 4.276 4.170 -0.030 0.000 0.293 56 I C -1.023 175.080 176.117 -0.023 0.000 0.987 56 I CA -1.097 60.185 61.300 -0.029 0.000 1.185 56 I CB 1.329 39.305 38.000 -0.041 0.000 1.341 56 I HN 0.064 8.262 8.210 -0.020 0.000 0.455 57 K N 7.126 127.514 120.400 -0.021 0.000 2.349 57 K HA -0.041 4.271 4.320 -0.014 0.000 0.288 57 K C -0.431 176.159 176.600 -0.016 0.000 1.058 57 K CA 0.001 56.279 56.287 -0.016 0.000 0.953 57 K CB 0.611 33.103 32.500 -0.012 0.000 0.997 57 K HN 0.247 8.483 8.250 -0.022 0.000 0.477 58 K N 4.566 124.958 120.400 -0.014 0.000 2.312 58 K HA 0.043 4.353 4.320 -0.018 0.000 0.287 58 K C 0.251 176.845 176.600 -0.011 0.000 1.062 58 K CA -0.164 56.114 56.287 -0.014 0.000 0.934 58 K CB 0.252 32.745 32.500 -0.012 0.000 1.027 58 K HN 0.256 8.498 8.250 -0.013 0.000 0.478 59 R N 2.849 123.343 120.500 -0.011 0.000 2.541 59 R HA 0.247 4.584 4.340 -0.006 0.000 0.254 59 R C -0.129 176.167 176.300 -0.007 0.000 1.130 59 R CA -0.958 55.138 56.100 -0.007 0.000 1.152 59 R CB 0.794 31.090 30.300 -0.007 0.000 1.222 59 R HN 0.433 8.695 8.270 -0.013 0.000 0.579 60 N N 1.394 120.091 118.700 -0.005 0.000 2.294 60 N HA 0.072 4.809 4.740 -0.004 0.000 0.275 60 N C -1.004 174.503 175.510 -0.005 0.000 1.291 60 N CA -0.125 52.922 53.050 -0.004 0.000 0.933 60 N CB 0.643 39.128 38.487 -0.003 0.000 1.096 60 N HN 0.000 8.378 8.380 -0.004 0.000 0.525 61 R N -1.824 118.674 120.500 -0.004 0.000 2.584 61 R HA 0.013 4.350 4.340 -0.004 0.000 0.276 61 R C -1.443 174.856 176.300 -0.003 0.000 1.046 61 R CA -0.585 55.513 56.100 -0.004 0.000 0.906 61 R CB 1.949 32.247 30.300 -0.004 0.000 1.215 61 R HN 0.055 8.324 8.270 -0.003 0.000 0.449 62 N N 4.218 122.916 118.700 -0.002 0.000 2.434 62 N HA -0.067 4.672 4.740 -0.001 0.000 0.273 62 N C -0.398 175.111 175.510 -0.001 0.000 1.210 62 N CA 0.137 53.187 53.050 -0.002 0.000 0.992 62 N CB -0.199 38.288 38.487 -0.001 0.000 1.355 62 N HN 0.307 8.685 8.380 -0.003 0.000 0.495 63 S N 4.276 119.975 115.700 -0.001 0.000 2.858 63 S HA -0.142 4.327 4.470 -0.001 0.000 0.328 63 S C 0.003 174.602 174.600 -0.001 0.000 1.149 63 S CA 0.265 58.465 58.200 -0.001 0.000 1.421 63 S CB -0.294 62.906 63.200 -0.001 0.000 1.461 63 S HN -0.211 8.098 8.310 -0.001 0.000 0.587 64 A N 8.120 130.940 122.820 -0.000 0.000 2.802 64 A HA -0.175 4.145 4.320 -0.000 0.000 0.204 64 A C -0.765 176.819 177.584 0.000 0.000 1.677 64 A CA 0.392 52.429 52.037 -0.000 0.000 1.023 64 A CB 0.094 19.094 19.000 -0.000 0.000 1.619 64 A HN 0.339 8.484 8.150 -0.001 0.004 0.751 65 N N -2.606 116.094 118.700 0.000 0.000 5.393 65 N HA -0.196 4.545 4.740 0.001 0.000 0.330 65 N C -1.458 174.052 175.510 0.000 0.000 0.915 65 N CA 1.883 54.933 53.050 0.001 0.000 1.070 65 N CB -1.059 37.428 38.487 0.001 0.000 0.848 65 N HN 0.639 9.020 8.380 0.000 0.000 0.486 66 S N 0.000 115.700 115.700 0.000 0.000 2.498 66 S HA 0.000 4.470 4.470 0.000 0.000 0.327 66 S CA 0.000 58.200 58.200 0.000 0.000 1.107 66 S CB 0.000 63.200 63.200 0.000 0.000 0.593 66 S HN 0.000 8.310 8.310 0.001 0.000 0.517