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 2e6i_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGNNS LVPKYHPNFW MDGKWRCCSQ LEKLATGCAQ YDPTKNASKK DATA SEQUENCE PLPPTPEDNR RPLW 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.900 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N 0.273 115.974 115.700 0.001 0.000 2.643 2 S HA 0.730 5.200 4.470 0.000 0.000 0.266 2 S C -2.099 172.501 174.600 0.001 0.000 1.130 2 S CA -0.640 57.560 58.200 0.000 0.000 0.817 2 S CB 1.471 64.671 63.200 -0.000 0.000 1.107 2 S HN 0.720 9.030 8.310 0.001 0.000 0.471 3 S N -0.406 115.295 115.700 0.000 0.000 2.548 3 S HA 0.290 4.761 4.470 0.001 0.000 0.278 3 S C -1.834 172.766 174.600 -0.000 0.000 1.150 3 S CA 0.746 58.947 58.200 0.000 0.000 0.907 3 S CB 1.020 64.221 63.200 0.002 0.000 1.108 3 S HN 0.238 8.548 8.310 -0.000 0.000 0.459 4 G N 4.767 113.566 108.800 -0.001 0.000 2.362 4 G HA2 -0.020 3.939 3.960 -0.002 0.000 0.189 4 G HA3 -0.020 3.938 3.960 -0.003 0.000 0.189 4 G C -1.993 172.905 174.900 -0.003 0.000 1.374 4 G CA 0.181 45.280 45.100 -0.002 0.000 1.140 4 G HN 0.235 8.525 8.290 -0.000 0.000 0.611 5 S N 1.997 117.695 115.700 -0.003 0.000 2.618 5 S HA 0.265 4.732 4.470 -0.005 0.000 0.277 5 S C -0.811 173.785 174.600 -0.006 0.000 1.138 5 S CA -0.326 57.871 58.200 -0.005 0.000 0.844 5 S CB 2.351 65.549 63.200 -0.003 0.000 1.127 5 S HN 0.010 8.318 8.310 -0.003 0.000 0.474 6 S N 1.385 117.080 115.700 -0.008 0.000 2.548 6 S HA 0.288 4.752 4.470 -0.010 0.000 0.286 6 S C -0.930 173.663 174.600 -0.010 0.000 1.098 6 S CA -0.209 57.985 58.200 -0.011 0.000 0.930 6 S CB 1.283 64.474 63.200 -0.015 0.000 1.070 6 S HN 0.176 8.482 8.310 -0.008 0.000 0.480 7 G N 1.151 109.944 108.800 -0.011 0.000 2.938 7 G HA2 0.185 4.140 3.960 -0.009 0.000 0.258 7 G HA3 0.185 4.140 3.960 -0.009 0.000 0.258 7 G C -1.525 173.367 174.900 -0.014 0.000 1.356 7 G CA -0.641 44.453 45.100 -0.010 0.000 1.052 7 G HN 0.165 8.447 8.290 -0.013 0.000 0.550 8 N N 0.184 118.876 118.700 -0.013 0.000 2.361 8 N HA 0.138 4.867 4.740 -0.019 0.000 0.302 8 N C -0.938 174.563 175.510 -0.015 0.000 1.074 8 N CA -0.539 52.502 53.050 -0.015 0.000 0.850 8 N CB 1.398 39.878 38.487 -0.012 0.000 1.228 8 N HN 0.014 8.388 8.380 -0.010 0.000 0.491 9 N N 0.125 118.814 118.700 -0.019 0.000 2.489 9 N HA 0.083 4.814 4.740 -0.016 0.000 0.284 9 N C -0.089 175.413 175.510 -0.013 0.000 1.158 9 N CA -0.177 52.862 53.050 -0.018 0.000 0.965 9 N CB 1.144 39.615 38.487 -0.026 0.000 1.195 9 N HN 0.107 8.473 8.380 -0.023 0.000 0.506 10 S N 0.246 115.940 115.700 -0.010 0.000 2.591 10 S HA -0.058 4.408 4.470 -0.006 0.000 0.235 10 S C -0.122 174.476 174.600 -0.004 0.000 1.074 10 S CA 0.770 58.966 58.200 -0.007 0.000 0.925 10 S CB 0.500 63.696 63.200 -0.007 0.000 0.818 10 S HN 0.264 8.568 8.310 -0.011 0.000 0.535 11 L N 2.505 123.726 121.223 -0.004 0.000 2.354 11 L HA 0.265 4.609 4.340 0.006 0.000 0.269 11 L C -1.151 175.726 176.870 0.013 0.000 1.005 11 L CA -0.900 53.941 54.840 0.002 0.000 0.819 11 L CB 2.693 44.748 42.059 -0.007 0.000 1.311 11 L HN -0.657 7.569 8.230 -0.007 0.000 0.423 12 V N 2.676 122.613 119.914 0.038 0.000 2.832 12 V HA -0.162 4.014 4.120 0.094 0.000 0.299 12 V C -1.293 174.849 176.094 0.080 0.000 1.201 12 V CA -0.439 61.916 62.300 0.092 0.000 1.325 12 V CB -0.257 31.650 31.823 0.141 0.000 0.871 12 V HN 0.130 8.341 8.190 0.034 0.000 0.509 13 P HA 0.093 4.527 4.420 0.023 0.000 0.267 13 P C -1.364 176.022 177.300 0.144 0.000 1.328 13 P CA -0.205 62.936 63.100 0.068 0.000 0.990 13 P CB -0.667 31.033 31.700 0.000 0.000 1.168 14 K N 3.282 123.712 120.400 0.050 0.000 2.240 14 K HA 0.557 5.105 4.320 0.121 -0.155 0.237 14 K C -0.553 176.052 176.600 0.007 0.000 1.027 14 K CA -1.265 55.026 56.287 0.006 0.000 0.937 14 K CB 3.149 35.551 32.500 -0.163 0.000 1.171 14 K HN -0.441 7.806 8.250 -0.006 0.000 0.479 15 Y N -5.307 114.834 120.300 -0.266 0.000 2.670 15 Y HA 0.131 4.446 4.550 -0.393 0.000 0.334 15 Y C -2.545 173.086 175.900 -0.448 0.000 1.185 15 Y CA -1.880 56.028 58.100 -0.321 0.000 1.053 15 Y CB 1.767 40.156 38.460 -0.118 0.000 1.298 15 Y HN 0.359 8.326 8.280 -0.474 0.029 0.459 16 H N 1.435 120.430 119.070 -0.125 0.000 2.690 16 H HA 0.520 4.811 4.556 -0.442 0.000 0.280 16 H C -1.339 174.026 175.328 0.060 0.000 1.138 16 H CA -3.071 52.804 56.048 -0.287 0.000 1.241 16 H CB 0.160 29.494 29.762 -0.714 0.000 1.394 16 H HN 0.126 8.406 8.280 -0.001 0.000 0.489 17 P HA -0.022 4.624 4.420 0.377 0.000 0.239 17 P C -1.216 176.233 177.300 0.248 0.000 1.184 17 P CA 0.540 63.789 63.100 0.248 0.000 0.760 17 P CB 0.190 31.977 31.700 0.146 0.000 0.884 18 N N -1.717 117.167 118.700 0.308 0.000 2.761 18 N HA 0.160 5.088 4.740 0.312 0.000 0.283 18 N C -1.988 173.886 175.510 0.606 0.000 1.377 18 N CA -1.021 52.253 53.050 0.374 0.000 0.791 18 N CB 2.497 41.167 38.487 0.306 0.000 1.540 18 N HN -0.615 7.833 8.380 0.304 0.114 0.539 19 F N 0.564 120.709 119.950 0.324 0.000 2.410 19 F HA 0.143 4.878 4.527 0.346 0.000 0.324 19 F C -1.930 173.958 175.800 0.146 0.000 1.093 19 F CA -0.830 57.320 58.000 0.249 0.000 1.028 19 F CB 2.766 41.820 39.000 0.089 0.000 1.309 19 F HN -0.110 8.481 8.300 0.485 0.000 0.499 20 W N 3.689 124.190 121.300 -1.331 0.000 2.417 20 W HA 0.149 4.276 4.660 -0.887 0.000 0.315 20 W C -1.657 174.307 176.519 -0.926 0.000 1.045 20 W CA -1.670 54.888 57.345 -1.313 0.000 1.221 20 W CB 1.462 29.726 29.460 -1.994 0.000 1.309 20 W HN -0.016 6.768 8.180 -2.327 0.000 0.453 21 M N 8.441 127.775 119.600 -0.443 0.000 2.465 21 M HA -0.002 3.997 4.480 -0.802 0.000 0.284 21 M C -2.120 174.085 176.300 -0.157 0.000 1.212 21 M CA 0.197 55.234 55.300 -0.438 0.000 0.910 21 M CB 3.561 36.051 32.600 -0.182 0.000 1.725 21 M HN -0.203 8.035 8.290 -0.087 0.000 0.477 22 D N 0.059 120.362 120.400 -0.163 0.000 2.767 22 D HA -0.180 4.428 4.640 -0.053 0.000 0.239 22 D C 0.358 176.696 176.300 0.062 0.000 1.103 22 D CA 0.582 54.560 54.000 -0.037 0.000 0.710 22 D CB -0.313 40.482 40.800 -0.008 0.000 1.084 22 D HN 0.337 8.545 8.370 -0.271 0.000 0.435 23 G N -5.073 103.824 108.800 0.161 0.000 2.379 23 G HA2 -0.421 3.864 3.960 0.542 0.000 0.297 23 G HA3 -0.421 3.634 3.960 0.157 0.000 0.297 23 G C -2.045 172.978 174.900 0.205 0.000 1.004 23 G CA 0.816 46.095 45.100 0.299 0.000 0.921 23 G HN 0.231 8.551 8.290 0.049 0.000 0.511 24 K N -7.481 113.074 120.400 0.259 0.000 2.622 24 K HA 0.236 4.619 4.320 -0.069 -0.104 0.273 24 K C -1.664 175.011 176.600 0.125 0.000 0.957 24 K CA -1.655 54.678 56.287 0.076 0.000 0.861 24 K CB 2.087 34.635 32.500 0.080 0.000 1.405 24 K HN -0.804 7.704 8.250 0.462 0.019 0.406 25 W N 0.215 121.502 121.300 -0.022 0.000 1.975 25 W HA -0.113 4.571 4.660 0.040 0.000 0.359 25 W C 1.505 178.038 176.519 0.023 0.000 1.363 25 W CA 1.501 58.826 57.345 -0.033 0.000 1.376 25 W CB 0.535 29.877 29.460 -0.198 0.000 1.231 25 W HN 0.322 8.608 8.180 0.177 0.000 0.641 26 R N -1.325 119.393 120.500 0.362 0.000 2.221 26 R HA 0.119 4.563 4.340 0.173 0.000 0.195 26 R C 0.595 177.009 176.300 0.190 0.000 0.956 26 R CA 1.141 57.377 56.100 0.227 0.000 1.064 26 R CB 0.228 30.656 30.300 0.213 0.000 1.049 26 R HN 0.081 8.667 8.270 0.525 0.000 0.534 27 C N -2.622 116.808 119.300 0.215 0.000 2.486 27 C HA -0.016 4.500 4.460 0.093 0.000 0.279 27 C C 1.254 176.279 174.990 0.059 0.000 1.302 27 C CA 1.343 60.427 59.018 0.112 0.000 1.720 27 C CB -0.811 26.979 27.740 0.083 0.000 2.030 27 C HN 0.474 8.897 8.230 0.321 0.000 0.490 28 C N -4.577 114.766 119.300 0.071 0.000 2.937 28 C HA 0.243 4.707 4.460 0.007 0.000 0.426 28 C C -0.902 174.133 174.990 0.076 0.000 1.321 28 C CA -1.542 57.492 59.018 0.027 0.000 2.082 28 C CB 1.756 29.471 27.740 -0.042 0.000 2.834 28 C HN -0.244 8.063 8.230 0.128 0.000 0.593 29 S N -0.694 115.108 115.700 0.169 0.000 3.783 29 S HA -0.402 4.400 4.470 0.216 -0.203 0.360 29 S C -0.558 174.114 174.600 0.121 0.000 1.006 29 S CA 1.152 59.449 58.200 0.162 0.000 1.115 29 S CB -2.379 60.881 63.200 0.101 0.000 0.893 29 S HN 0.172 8.579 8.310 0.257 0.057 0.475 30 Q N -1.360 118.533 119.800 0.155 0.000 2.526 30 Q HA -0.147 4.224 4.340 0.051 0.000 0.207 30 Q C -0.248 175.788 176.000 0.061 0.000 1.078 30 Q CA 0.496 56.354 55.803 0.092 0.000 1.041 30 Q CB 0.955 29.742 28.738 0.082 0.000 1.228 30 Q HN -0.203 8.209 8.270 0.238 0.000 0.603 31 L N -7.631 113.604 121.223 0.020 0.000 3.202 31 L HA 0.411 4.737 4.340 -0.024 0.000 0.278 31 L C -0.997 175.848 176.870 -0.041 0.000 1.268 31 L CA -0.528 54.304 54.840 -0.013 0.000 1.034 31 L CB 0.151 42.208 42.059 -0.004 0.000 1.407 31 L HN 0.068 8.309 8.230 0.018 0.000 0.581 32 E N 0.515 120.687 120.200 -0.048 0.000 2.222 32 E HA 0.266 4.574 4.350 -0.069 0.000 0.267 32 E C 0.684 177.195 176.600 -0.148 0.000 0.884 32 E CA -0.668 55.692 56.400 -0.067 0.000 0.764 32 E CB 2.153 31.839 29.700 -0.024 0.000 1.169 32 E HN -0.255 8.032 8.360 -0.013 0.065 0.413 33 K N 4.767 125.059 120.400 -0.181 0.000 2.057 33 K HA -0.200 3.785 4.320 -0.559 0.000 0.206 33 K C 0.463 176.947 176.600 -0.193 0.000 1.050 33 K CA 2.489 58.597 56.287 -0.298 0.000 0.935 33 K CB -0.231 32.155 32.500 -0.190 0.000 0.715 33 K HN 0.596 8.771 8.250 -0.124 0.000 0.439 34 L N -1.081 120.103 121.223 -0.065 0.000 2.848 34 L HA 0.163 4.521 4.340 0.030 0.000 0.240 34 L C -1.066 175.840 176.870 0.060 0.000 1.232 34 L CA -1.470 53.377 54.840 0.012 0.000 1.031 34 L CB -0.849 41.216 42.059 0.010 0.000 1.338 34 L HN -0.601 7.592 8.230 -0.061 0.000 0.509 35 A N 0.372 123.242 122.820 0.083 0.000 2.591 35 A HA -0.203 4.141 4.320 0.040 0.000 0.244 35 A C 0.256 177.919 177.584 0.133 0.000 1.031 35 A CA 0.696 52.790 52.037 0.094 0.000 0.767 35 A CB 0.493 19.559 19.000 0.110 0.000 0.942 35 A HN -0.819 7.167 8.150 0.050 0.194 0.514 36 T N 5.261 119.828 114.554 0.021 0.000 2.913 36 T HA -0.065 4.264 4.350 -0.035 0.000 0.297 36 T C 0.660 175.181 174.700 -0.297 0.000 1.029 36 T CA 1.014 63.072 62.100 -0.069 0.000 1.104 36 T CB 0.887 69.715 68.868 -0.068 0.000 0.964 36 T HN 0.213 8.453 8.240 -0.001 0.000 0.532 37 G N 0.944 109.414 108.800 -0.551 0.000 2.497 37 G HA2 -0.229 2.456 3.960 -2.124 0.000 0.228 37 G HA3 -0.229 3.508 3.960 -0.595 -0.134 0.228 37 G C -0.502 174.029 174.900 -0.615 0.000 1.190 37 G CA 0.220 44.743 45.100 -0.961 0.000 0.857 37 G HN 0.202 8.284 8.290 -0.348 0.000 0.526 38 C N 0.488 119.402 119.300 -0.644 0.000 2.563 38 C HA 0.131 4.437 4.460 -0.257 0.000 0.346 38 C C 0.344 175.128 174.990 -0.343 0.000 1.334 38 C CA -1.416 57.393 59.018 -0.347 0.000 1.938 38 C CB 0.941 28.542 27.740 -0.232 0.000 2.445 38 C HN -0.362 7.249 8.230 -0.895 0.082 0.541 39 A N 1.791 124.286 122.820 -0.543 0.000 2.354 39 A HA 0.076 4.181 4.320 -0.359 0.000 0.281 39 A C -0.985 176.371 177.584 -0.378 0.000 1.174 39 A CA -0.746 50.938 52.037 -0.589 0.000 0.828 39 A CB 0.239 18.596 19.000 -1.073 0.000 1.099 39 A HN -0.035 7.698 8.150 -0.694 0.000 0.516 40 Q N 4.772 124.480 119.800 -0.152 0.000 2.364 40 Q HA -0.191 4.176 4.340 0.044 0.000 0.267 40 Q C -0.078 175.983 176.000 0.102 0.000 0.999 40 Q CA 0.005 55.793 55.803 -0.025 0.000 0.886 40 Q CB 0.957 29.624 28.738 -0.118 0.000 1.243 40 Q HN 0.379 8.548 8.270 -0.168 0.000 0.415 41 Y N 3.184 123.577 120.300 0.155 0.000 2.410 41 Y HA -0.296 4.361 4.550 0.178 0.000 0.356 41 Y C -1.118 174.838 175.900 0.093 0.000 1.259 41 Y CA 0.764 58.943 58.100 0.131 0.000 1.518 41 Y CB 0.406 38.889 38.460 0.039 0.000 1.350 41 Y HN -0.426 8.106 8.280 0.421 0.000 0.699 42 D N 0.354 120.828 120.400 0.123 0.000 2.549 42 D HA 0.324 4.862 4.640 -0.169 0.000 0.251 42 D C -1.508 174.878 176.300 0.144 0.000 1.153 42 D CA -2.054 51.946 54.000 0.001 0.000 0.861 42 D CB 0.885 41.699 40.800 0.024 0.000 1.207 42 D HN -0.065 8.481 8.370 0.293 0.000 0.543 43 P HA -0.020 4.582 4.420 0.304 0.000 0.214 43 P C 0.161 177.512 177.300 0.084 0.000 1.162 43 P CA 1.609 64.812 63.100 0.170 0.000 0.874 43 P CB 0.664 32.431 31.700 0.112 0.000 0.784 44 T N -3.014 111.562 114.554 0.038 0.000 2.668 44 T HA -0.179 4.187 4.350 0.027 0.000 0.258 44 T C 0.737 175.450 174.700 0.022 0.000 1.051 44 T CA 0.595 62.709 62.100 0.024 0.000 1.155 44 T CB -0.002 68.871 68.868 0.010 0.000 0.864 44 T HN -0.326 7.923 8.240 0.016 0.000 0.413 45 K N 3.560 123.971 120.400 0.018 0.000 2.163 45 K HA -0.188 4.137 4.320 0.009 0.000 0.267 45 K C -1.334 175.274 176.600 0.013 0.000 1.098 45 K CA 0.938 57.233 56.287 0.012 0.000 1.062 45 K CB -1.167 31.338 32.500 0.009 0.000 1.033 45 K HN 0.062 8.320 8.250 0.014 0.000 0.396 46 N N 0.841 119.547 118.700 0.010 0.000 3.227 46 N HA 0.059 4.797 4.740 -0.004 0.000 0.241 46 N C -1.595 173.916 175.510 0.002 0.000 1.480 46 N CA 0.128 53.181 53.050 0.006 0.000 0.886 46 N CB 3.105 41.603 38.487 0.019 0.000 1.406 46 N HN -0.744 7.642 8.380 0.010 0.000 0.514 47 A N 0.332 123.151 122.820 -0.003 0.000 2.855 47 A HA 0.220 4.540 4.320 -0.001 0.000 0.301 47 A C -1.462 176.120 177.584 -0.004 0.000 1.076 47 A CA 0.154 52.188 52.037 -0.004 0.000 1.004 47 A CB 0.102 19.099 19.000 -0.006 0.000 1.152 47 A HN 0.249 8.395 8.150 -0.006 0.000 0.531 48 S N -0.305 115.394 115.700 -0.002 0.000 2.565 48 S HA 0.132 4.599 4.470 -0.005 0.000 0.269 48 S C -1.556 173.043 174.600 -0.001 0.000 1.153 48 S CA -0.211 57.986 58.200 -0.004 0.000 0.835 48 S CB 2.595 65.788 63.200 -0.010 0.000 1.122 48 S HN -0.353 7.898 8.310 0.001 0.060 0.462 49 K N 1.489 121.888 120.400 -0.003 0.000 2.464 49 K HA 0.250 4.572 4.320 0.003 0.000 0.253 49 K C -1.120 175.477 176.600 -0.004 0.000 0.933 49 K CA -0.497 55.790 56.287 -0.000 0.000 0.801 49 K CB 1.772 34.273 32.500 0.002 0.000 1.271 49 K HN 0.166 8.413 8.250 -0.005 0.000 0.430 50 K N 4.188 124.586 120.400 -0.004 0.000 2.378 50 K HA 0.421 4.735 4.320 -0.009 0.000 0.252 50 K C -1.807 174.790 176.600 -0.004 0.000 0.931 50 K CA -2.296 53.986 56.287 -0.007 0.000 0.794 50 K CB 1.038 33.530 32.500 -0.013 0.000 1.181 50 K HN 0.174 8.424 8.250 0.000 0.000 0.425 51 P HA 0.052 4.471 4.420 -0.002 0.000 0.275 51 P C -0.672 176.626 177.300 -0.003 0.000 1.270 51 P CA -0.481 62.617 63.100 -0.004 0.000 0.791 51 P CB 0.541 32.238 31.700 -0.005 0.000 1.089 52 L N -0.657 120.564 121.223 -0.002 0.000 2.452 52 L HA 0.103 4.443 4.340 -0.001 0.000 0.267 52 L C -0.740 176.128 176.870 -0.004 0.000 1.188 52 L CA -1.363 53.476 54.840 -0.002 0.000 0.821 52 L CB -0.655 41.403 42.059 -0.001 0.000 1.102 52 L HN -0.016 8.213 8.230 -0.002 0.000 0.470 53 P HA 0.228 4.644 4.420 -0.007 0.000 0.271 53 P C -2.046 175.251 177.300 -0.005 0.000 1.218 53 P CA -1.366 61.731 63.100 -0.005 0.000 0.780 53 P CB -0.723 30.975 31.700 -0.005 0.000 0.901 54 P HA 0.116 4.533 4.420 -0.005 0.000 0.288 54 P C -1.024 176.274 177.300 -0.005 0.000 1.291 54 P CA -0.422 62.674 63.100 -0.005 0.000 0.766 54 P CB 0.454 32.150 31.700 -0.007 0.000 1.242 55 T N -3.323 111.228 114.554 -0.005 0.000 2.895 55 T HA 0.306 4.654 4.350 -0.003 0.000 0.283 55 T C -1.510 173.187 174.700 -0.004 0.000 1.014 55 T CA -2.705 59.392 62.100 -0.004 0.000 1.037 55 T CB 0.160 69.026 68.868 -0.004 0.000 1.006 55 T HN -0.305 7.932 8.240 -0.005 0.000 0.468 56 P HA 0.119 4.536 4.420 -0.004 0.000 0.275 56 P C -1.484 175.814 177.300 -0.004 0.000 1.270 56 P CA -0.548 62.550 63.100 -0.003 0.000 0.791 56 P CB 0.892 32.591 31.700 -0.002 0.000 1.089 57 E N 0.097 120.295 120.200 -0.003 0.000 2.446 57 E HA 0.061 4.408 4.350 -0.005 0.000 0.251 57 E C -1.018 175.581 176.600 -0.002 0.000 1.087 57 E CA -1.173 55.225 56.400 -0.004 0.000 0.937 57 E CB 0.946 30.644 29.700 -0.004 0.000 1.254 57 E HN -0.024 8.334 8.360 -0.003 0.000 0.479 58 D N -1.238 119.161 120.400 -0.001 0.000 2.478 58 D HA -0.044 4.597 4.640 0.001 0.000 0.269 58 D C -0.422 175.880 176.300 0.004 0.000 1.232 58 D CA -0.703 53.297 54.000 0.001 0.000 1.059 58 D CB 0.462 41.262 40.800 0.001 0.000 1.104 58 D HN -0.026 8.343 8.370 -0.003 0.000 0.566 59 N N -0.759 117.945 118.700 0.006 0.000 2.181 59 N HA -0.232 4.513 4.740 0.009 0.000 0.251 59 N C -0.028 175.490 175.510 0.012 0.000 1.234 59 N CA 0.709 53.765 53.050 0.010 0.000 0.835 59 N CB 0.706 39.201 38.487 0.012 0.000 1.082 59 N HN 0.028 8.411 8.380 0.006 0.000 0.460 60 R N 0.860 121.368 120.500 0.014 0.000 3.026 60 R HA -0.264 4.084 4.340 0.014 0.000 0.284 60 R C -0.385 175.930 176.300 0.026 0.000 1.013 60 R CA 1.096 57.207 56.100 0.018 0.000 1.188 60 R CB 0.377 30.689 30.300 0.019 0.000 1.151 60 R HN 0.116 8.394 8.270 0.013 0.000 0.514 61 R N -2.769 117.751 120.500 0.032 0.000 2.728 61 R HA 0.408 4.786 4.340 0.063 0.000 0.259 61 R C -2.573 173.767 176.300 0.066 0.000 1.057 61 R CA -1.493 54.637 56.100 0.049 0.000 0.908 61 R CB 0.554 30.871 30.300 0.029 0.000 1.259 61 R HN 0.435 8.723 8.270 0.029 0.000 0.472 62 P HA 0.103 4.595 4.420 0.119 0.000 0.273 62 P C -0.900 176.481 177.300 0.136 0.000 1.250 62 P CA -0.631 62.568 63.100 0.165 0.000 0.793 62 P CB 0.534 32.417 31.700 0.305 0.000 1.011 63 L N -2.960 118.349 121.223 0.143 0.000 2.959 63 L HA 0.452 4.804 4.340 0.021 0.000 0.236 63 L C -0.951 176.007 176.870 0.148 0.000 1.296 63 L CA -0.128 54.762 54.840 0.084 0.000 1.047 63 L CB -2.250 39.843 42.059 0.057 0.000 1.395 63 L HN 0.070 8.394 8.230 0.157 0.000 0.492 64 W N 0.000 121.299 121.300 -0.001 0.000 2.388 64 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 64 W CA 0.000 57.344 57.345 -0.001 0.000 1.226 64 W CB 0.000 29.459 29.460 -0.001 0.000 1.126 64 W HN 0.000 8.179 8.180 0.091 0.056 0.535