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 2djq_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPRA KALCNYRGKN PGDLKFNKGD VILLRRQLDE NWYQGEINGV DATA SEQUENCE SGIFPASSVE VISGPSSG 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N 1.617 117.315 115.700 -0.003 0.000 2.537 2 S HA 0.405 4.874 4.470 -0.003 0.000 0.301 2 S C -0.657 173.940 174.600 -0.005 0.000 1.092 2 S CA -0.237 57.961 58.200 -0.003 0.000 1.048 2 S CB 1.283 64.481 63.200 -0.003 0.000 1.053 2 S HN -0.369 7.940 8.310 -0.003 0.000 0.501 3 S N 1.849 117.546 115.700 -0.005 0.000 2.704 3 S HA 0.272 4.737 4.470 -0.007 0.000 0.305 3 S C -0.319 174.277 174.600 -0.007 0.000 1.107 3 S CA -0.301 57.896 58.200 -0.006 0.000 0.993 3 S CB 1.238 64.435 63.200 -0.006 0.000 1.110 3 S HN 0.215 8.523 8.310 -0.004 0.000 0.534 4 G N 0.838 109.633 108.800 -0.009 0.000 2.643 4 G HA2 0.403 4.358 3.960 -0.007 0.000 0.305 4 G HA3 0.403 4.357 3.960 -0.010 0.000 0.305 4 G C -0.112 174.782 174.900 -0.009 0.000 1.387 4 G CA -0.223 44.872 45.100 -0.009 0.000 0.982 4 G HN 0.080 8.364 8.290 -0.010 0.000 0.501 5 S N 1.614 117.310 115.700 -0.008 0.000 2.414 5 S HA -0.419 4.047 4.470 -0.006 0.000 0.241 5 S C 0.834 175.429 174.600 -0.009 0.000 1.079 5 S CA 2.084 60.280 58.200 -0.007 0.000 1.087 5 S CB -0.040 63.156 63.200 -0.006 0.000 0.927 5 S HN 0.224 8.530 8.310 -0.007 0.000 0.456 6 S N 3.092 118.786 115.700 -0.011 0.000 2.510 6 S HA 0.020 4.481 4.470 -0.014 0.000 0.279 6 S C -0.375 174.214 174.600 -0.018 0.000 1.284 6 S CA 0.103 58.294 58.200 -0.014 0.000 1.059 6 S CB 0.596 63.787 63.200 -0.015 0.000 0.901 6 S HN -0.554 7.734 8.310 -0.011 0.015 0.491 7 G N 3.884 112.672 108.800 -0.021 0.000 2.509 7 G HA2 0.388 4.331 3.960 -0.028 0.000 0.328 7 G HA3 0.388 4.332 3.960 -0.026 0.000 0.328 7 G C -2.300 172.577 174.900 -0.039 0.000 1.194 7 G CA -2.041 43.042 45.100 -0.028 0.000 0.967 7 G HN -0.082 8.196 8.290 -0.019 0.000 0.488 8 P HA 0.100 4.482 4.420 -0.064 0.000 0.273 8 P C -1.055 176.198 177.300 -0.078 0.000 1.250 8 P CA -0.261 62.795 63.100 -0.073 0.000 0.793 8 P CB 1.055 32.694 31.700 -0.103 0.000 1.011 9 R N -3.979 116.468 120.500 -0.089 0.000 2.764 9 R HA 0.447 4.741 4.340 -0.077 0.000 0.270 9 R C -1.760 174.479 176.300 -0.102 0.000 1.014 9 R CA -0.669 55.380 56.100 -0.084 0.000 0.904 9 R CB 5.196 35.456 30.300 -0.065 0.000 1.236 9 R HN 0.174 8.389 8.270 -0.092 0.000 0.466 10 A N -1.439 121.320 122.820 -0.103 0.000 2.454 10 A HA 0.968 5.426 4.320 -0.095 -0.195 0.302 10 A C -2.483 175.005 177.584 -0.159 0.000 1.079 10 A CA -1.795 50.175 52.037 -0.111 0.000 0.731 10 A CB 4.154 23.122 19.000 -0.054 0.000 1.299 10 A HN 0.264 8.354 8.150 -0.100 0.000 0.413 11 K N 0.973 121.286 120.400 -0.144 0.000 2.270 11 K HA 0.565 4.919 4.320 -0.178 -0.141 0.255 11 K C -1.140 175.353 176.600 -0.178 0.000 0.936 11 K CA -2.187 54.010 56.287 -0.151 0.000 0.809 11 K CB 3.944 36.394 32.500 -0.083 0.000 1.131 11 K HN 0.400 8.480 8.250 -0.106 0.106 0.427 12 A N 5.493 128.190 122.820 -0.204 0.000 2.425 12 A HA 0.078 4.267 4.320 -0.219 0.000 0.249 12 A C -0.048 177.549 177.584 0.023 0.000 1.084 12 A CA 0.208 52.178 52.037 -0.112 0.000 0.781 12 A CB 0.683 19.729 19.000 0.077 0.000 1.019 12 A HN 0.300 8.332 8.150 -0.197 0.000 0.490 13 L N 2.710 123.980 121.223 0.079 0.000 2.316 13 L HA 0.062 4.425 4.340 0.039 0.000 0.207 13 L C 0.373 177.299 176.870 0.092 0.000 1.070 13 L CA 1.733 56.613 54.840 0.067 0.000 0.820 13 L CB 0.905 42.996 42.059 0.053 0.000 0.992 13 L HN 0.330 8.632 8.230 0.120 0.000 0.466 14 C N -4.262 115.127 119.300 0.149 0.000 3.336 14 C HA 0.171 4.681 4.460 0.084 0.000 0.352 14 C C -1.804 173.266 174.990 0.133 0.000 1.567 14 C CA -2.490 56.599 59.018 0.118 0.000 1.328 14 C CB 3.591 31.387 27.740 0.093 0.000 1.922 14 C HN -0.376 7.984 8.230 0.218 0.000 0.439 15 N N 0.723 119.455 118.700 0.053 0.000 2.427 15 N HA -0.214 4.522 4.740 -0.007 0.000 0.269 15 N C -1.667 173.783 175.510 -0.100 0.000 1.235 15 N CA 0.401 53.440 53.050 -0.018 0.000 0.934 15 N CB -0.954 37.510 38.487 -0.038 0.000 1.121 15 N HN 0.131 8.535 8.380 0.039 0.000 0.480 16 Y N 4.507 124.511 120.300 -0.494 0.000 2.557 16 Y HA 0.021 4.307 4.550 -0.441 0.000 0.247 16 Y C -0.105 175.381 175.900 -0.689 0.000 1.164 16 Y CA -0.670 56.955 58.100 -0.792 0.000 1.218 16 Y CB 2.265 39.633 38.460 -1.820 0.000 1.210 16 Y HN 0.419 8.507 8.280 -0.319 0.000 0.529 17 R N 0.150 120.418 120.500 -0.386 0.000 2.541 17 R HA 0.001 4.238 4.340 -0.224 -0.032 0.245 17 R C -0.581 175.602 176.300 -0.196 0.000 1.154 17 R CA -0.177 55.782 56.100 -0.234 0.000 1.179 17 R CB -1.397 28.830 30.300 -0.122 0.000 1.189 17 R HN -0.729 7.300 8.270 -0.300 0.061 0.526 18 G N 0.746 109.381 108.800 -0.275 0.000 2.608 18 G HA2 -0.040 3.829 3.960 -0.151 0.000 0.212 18 G HA3 -0.040 3.774 3.960 -0.243 0.000 0.212 18 G C -0.800 174.001 174.900 -0.165 0.000 1.572 18 G CA -0.225 44.750 45.100 -0.209 0.000 1.064 18 G HN -0.087 7.832 8.290 -0.404 0.129 0.556 19 K N 0.556 120.868 120.400 -0.146 0.000 2.449 19 K HA 0.184 4.459 4.320 -0.076 0.000 0.257 19 K C -1.268 175.277 176.600 -0.091 0.000 0.989 19 K CA -1.051 55.180 56.287 -0.093 0.000 0.916 19 K CB -1.082 31.380 32.500 -0.063 0.000 1.136 19 K HN 0.025 8.181 8.250 -0.157 0.000 0.439 20 N N 3.193 121.855 118.700 -0.064 0.000 2.229 20 N HA 0.445 5.171 4.740 -0.024 0.000 0.298 20 N C -2.439 173.089 175.510 0.031 0.000 1.114 20 N CA -2.226 50.812 53.050 -0.020 0.000 0.776 20 N CB 2.088 40.563 38.487 -0.020 0.000 1.501 20 N HN 0.082 8.431 8.380 -0.052 0.000 0.474 21 P HA -0.032 4.408 4.420 0.033 0.000 0.269 21 P C -0.191 177.151 177.300 0.069 0.000 1.263 21 P CA -0.001 63.127 63.100 0.047 0.000 0.813 21 P CB -0.301 31.422 31.700 0.038 0.000 0.868 22 G N 6.436 115.275 108.800 0.064 0.000 2.372 22 G HA2 -0.415 3.588 3.960 0.073 0.000 0.297 22 G HA3 -0.415 3.579 3.960 0.057 0.000 0.297 22 G C -1.007 173.974 174.900 0.134 0.000 1.005 22 G CA 0.615 45.762 45.100 0.078 0.000 1.173 22 G HN 0.285 8.606 8.290 0.050 0.000 0.511 23 D N -1.507 118.995 120.400 0.170 0.000 2.687 23 D HA 0.303 5.207 4.640 0.322 -0.071 0.264 23 D C -1.938 174.531 176.300 0.282 0.000 1.091 23 D CA -0.842 53.326 54.000 0.280 0.000 1.123 23 D CB 3.521 44.519 40.800 0.330 0.000 1.407 23 D HN -0.716 7.732 8.370 0.130 0.000 0.591 24 L N -0.738 120.736 121.223 0.418 0.000 2.307 24 L HA 0.307 4.813 4.340 0.277 0.000 0.284 24 L C -1.157 175.928 176.870 0.358 0.000 1.023 24 L CA -0.642 54.433 54.840 0.392 0.000 0.810 24 L CB 1.814 44.180 42.059 0.512 0.000 1.231 24 L HN -0.256 8.308 8.230 0.556 0.000 0.423 25 K N 4.200 124.718 120.400 0.196 0.000 2.240 25 K HA 0.172 4.639 4.320 -0.086 -0.199 0.271 25 K C -1.165 175.493 176.600 0.097 0.000 1.018 25 K CA -0.837 55.473 56.287 0.039 0.000 0.874 25 K CB 0.818 33.317 32.500 -0.002 0.000 1.098 25 K HN 0.229 8.585 8.250 0.177 0.000 0.458 26 F N -1.001 118.995 119.950 0.076 0.000 2.601 26 F HA 0.338 4.857 4.527 -0.014 0.000 0.309 26 F C -2.427 173.385 175.800 0.021 0.000 1.089 26 F CA -3.097 54.903 58.000 -0.000 0.000 0.940 26 F CB 2.954 41.888 39.000 -0.110 0.000 1.273 26 F HN 0.106 7.957 8.300 -0.664 0.051 0.450 27 N N -0.004 118.817 118.700 0.201 0.000 2.456 27 N HA 0.051 4.828 4.740 0.060 0.000 0.288 27 N C -0.897 174.719 175.510 0.177 0.000 1.059 27 N CA -0.915 52.207 53.050 0.121 0.000 0.946 27 N CB 2.108 40.632 38.487 0.061 0.000 1.150 27 N HN -0.055 8.680 8.380 0.198 -0.236 0.479 28 K N 5.041 125.526 120.400 0.142 0.000 2.513 28 K HA -0.604 3.819 4.320 0.172 0.000 0.275 28 K C 0.678 177.322 176.600 0.074 0.000 1.025 28 K CA 2.208 58.568 56.287 0.122 0.000 1.125 28 K CB -0.740 31.805 32.500 0.076 0.000 0.843 28 K HN 0.561 8.871 8.250 0.101 0.000 0.486 29 G N 6.675 115.504 108.800 0.048 0.000 2.399 29 G HA2 -0.442 3.516 3.960 -0.005 0.000 0.216 29 G HA3 -0.442 3.527 3.960 0.014 0.000 0.216 29 G C 0.022 174.911 174.900 -0.018 0.000 1.096 29 G CA -0.326 44.779 45.100 0.009 0.000 0.650 29 G HN 0.277 8.470 8.290 0.053 0.129 0.512 30 D N 2.762 123.164 120.400 0.003 0.000 2.583 30 D HA -0.131 4.495 4.640 -0.023 0.000 0.232 30 D C -1.015 175.211 176.300 -0.123 0.000 1.128 30 D CA 1.315 55.297 54.000 -0.031 0.000 0.859 30 D CB 0.622 41.437 40.800 0.025 0.000 1.169 30 D HN 0.111 8.430 8.370 0.049 0.081 0.481 31 V N 3.512 123.359 119.914 -0.111 0.000 2.350 31 V HA 0.396 4.623 4.120 -0.183 -0.217 0.276 31 V C 0.011 176.009 176.094 -0.159 0.000 1.028 31 V CA -0.607 61.608 62.300 -0.141 0.000 0.860 31 V CB 0.840 32.610 31.823 -0.087 0.000 0.990 31 V HN 0.194 8.340 8.190 -0.073 0.000 0.453 32 I N 7.740 128.161 120.570 -0.248 0.000 2.353 32 I HA -0.009 4.074 4.170 -0.146 0.000 0.293 32 I C -0.924 175.154 176.117 -0.064 0.000 0.992 32 I CA -0.944 60.231 61.300 -0.208 0.000 1.268 32 I CB 1.534 39.236 38.000 -0.496 0.000 1.387 32 I HN 0.077 8.094 8.210 -0.322 0.000 0.478 33 L N 6.607 127.825 121.223 -0.008 0.000 2.313 33 L HA 0.065 4.395 4.340 -0.017 0.000 0.282 33 L C -0.304 176.599 176.870 0.054 0.000 1.092 33 L CA -0.323 54.522 54.840 0.009 0.000 0.831 33 L CB 0.313 42.375 42.059 0.006 0.000 1.159 33 L HN 0.137 8.362 8.230 -0.008 0.000 0.442 34 L N 4.990 126.221 121.223 0.014 0.000 2.600 34 L HA -0.193 4.180 4.340 0.056 0.000 0.278 34 L C -0.476 176.396 176.870 0.003 0.000 1.139 34 L CA 0.577 55.413 54.840 -0.005 0.000 0.933 34 L CB -1.154 40.827 42.059 -0.131 0.000 1.266 34 L HN 0.009 8.224 8.230 -0.026 0.000 0.471 35 R N 4.595 125.118 120.500 0.039 0.000 2.066 35 R HA -0.010 4.343 4.340 0.020 0.000 0.224 35 R C 0.470 176.783 176.300 0.022 0.000 1.122 35 R CA 1.029 57.148 56.100 0.032 0.000 0.974 35 R CB 0.940 31.271 30.300 0.051 0.000 0.871 35 R HN -0.226 8.089 8.270 0.074 0.000 0.435 36 R N 0.318 120.835 120.500 0.028 0.000 2.500 36 R HA 0.218 4.570 4.340 0.019 0.000 0.299 36 R C -2.421 173.904 176.300 0.042 0.000 1.038 36 R CA -1.105 55.011 56.100 0.027 0.000 0.903 36 R CB 1.752 32.067 30.300 0.026 0.000 1.177 36 R HN 0.099 8.392 8.270 0.038 0.000 0.455 37 Q N 7.872 127.702 119.800 0.051 0.000 2.472 37 Q HA 0.039 4.504 4.340 0.208 0.000 0.227 37 Q C 0.010 176.070 176.000 0.100 0.000 1.156 37 Q CA -0.427 55.450 55.803 0.123 0.000 0.924 37 Q CB -0.454 28.347 28.738 0.104 0.000 1.354 37 Q HN 0.493 8.781 8.270 0.031 0.000 0.525 38 L N 5.665 126.937 121.223 0.082 0.000 1.989 38 L HA -0.314 4.037 4.340 0.018 0.000 0.211 38 L C 0.687 177.581 176.870 0.039 0.000 1.071 38 L CA 1.940 56.801 54.840 0.034 0.000 0.749 38 L CB 0.278 42.335 42.059 -0.003 0.000 0.890 38 L HN 0.046 8.331 8.230 0.091 0.000 0.431 39 D N -6.982 113.452 120.400 0.057 0.000 2.768 39 D HA 0.230 4.902 4.640 0.053 0.000 0.327 39 D C -1.552 174.772 176.300 0.040 0.000 1.302 39 D CA -0.604 53.425 54.000 0.048 0.000 0.897 39 D CB 2.517 43.336 40.800 0.031 0.000 1.420 39 D HN -0.911 7.499 8.370 0.066 0.000 0.494 40 E N -2.620 117.598 120.200 0.031 0.000 2.365 40 E HA -0.142 4.263 4.350 0.092 0.000 0.188 40 E C -1.061 175.475 176.600 -0.106 0.000 1.102 40 E CA 0.935 57.344 56.400 0.015 0.000 0.927 40 E CB -0.069 29.657 29.700 0.044 0.000 1.073 40 E HN 0.069 8.450 8.360 0.035 0.000 0.467 41 N N -3.361 115.254 118.700 -0.141 0.000 2.360 41 N HA 0.157 4.769 4.740 -0.214 0.000 0.211 41 N C -1.871 173.407 175.510 -0.387 0.000 1.147 41 N CA 0.587 53.550 53.050 -0.146 0.000 0.866 41 N CB 1.461 40.028 38.487 0.133 0.000 1.206 41 N HN -0.056 8.149 8.380 -0.079 0.128 0.478 42 W N -2.541 118.431 121.300 -0.547 0.000 2.975 42 W HA 0.284 4.683 4.660 -0.593 -0.095 0.342 42 W C -1.531 174.512 176.519 -0.793 0.000 1.168 42 W CA -0.526 56.467 57.345 -0.587 0.000 1.141 42 W CB 3.894 33.180 29.460 -0.290 0.000 1.445 42 W HN -0.950 7.177 8.180 -0.089 0.000 0.560 43 Y N -2.576 117.541 120.300 -0.305 0.000 2.396 43 Y HA 0.189 4.574 4.550 -0.276 0.000 0.332 43 Y C -2.028 173.409 175.900 -0.771 0.000 1.034 43 Y CA -1.224 56.533 58.100 -0.571 0.000 1.057 43 Y CB 3.348 41.358 38.460 -0.750 0.000 1.220 43 Y HN 1.007 8.936 8.280 -0.423 0.098 0.440 44 Q N 4.793 124.507 119.800 -0.143 0.000 2.398 44 Q HA 0.549 5.017 4.340 -0.029 -0.146 0.251 44 Q C -1.606 174.445 176.000 0.086 0.000 0.999 44 Q CA -1.552 54.235 55.803 -0.028 0.000 0.874 44 Q CB 2.504 31.260 28.738 0.030 0.000 1.215 44 Q HN 0.226 8.491 8.270 -0.009 0.000 0.470 45 G N 3.822 112.792 108.800 0.282 0.000 3.135 45 G HA2 0.743 4.819 3.960 0.171 0.000 0.278 45 G HA3 0.743 5.031 3.960 0.388 -0.095 0.278 45 G C -3.254 171.796 174.900 0.250 0.000 1.302 45 G CA -1.240 44.036 45.100 0.293 0.000 0.880 45 G HN -0.064 8.480 8.290 0.424 0.000 0.574 46 E N -0.549 119.751 120.200 0.167 0.000 2.321 46 E HA 0.828 5.471 4.350 0.141 -0.209 0.278 46 E C -2.339 174.300 176.600 0.064 0.000 0.902 46 E CA -1.309 55.160 56.400 0.115 0.000 0.758 46 E CB 4.337 34.088 29.700 0.085 0.000 1.213 46 E HN -0.319 8.126 8.360 0.141 0.000 0.426 47 I N 3.834 124.437 120.570 0.056 0.000 2.533 47 I HA 0.398 4.575 4.170 0.012 0.000 0.290 47 I C -1.400 174.740 176.117 0.037 0.000 1.056 47 I CA -1.114 60.202 61.300 0.027 0.000 1.057 47 I CB 3.585 41.589 38.000 0.006 0.000 1.240 47 I HN 0.653 8.802 8.210 0.080 0.109 0.423 48 N N 8.251 126.966 118.700 0.025 0.000 2.716 48 N HA -0.283 4.469 4.740 0.020 0.000 0.250 48 N C -0.296 175.232 175.510 0.031 0.000 1.033 48 N CA 0.851 53.916 53.050 0.026 0.000 0.727 48 N CB -1.208 37.295 38.487 0.027 0.000 0.950 48 N HN 0.840 9.230 8.380 0.016 0.000 0.541 49 G N -5.997 102.823 108.800 0.033 0.000 2.198 49 G HA2 -0.423 3.668 3.960 0.035 0.000 0.260 49 G HA3 -0.423 3.555 3.960 0.030 0.000 0.260 49 G C -1.491 173.436 174.900 0.046 0.000 1.025 49 G CA 0.173 45.294 45.100 0.036 0.000 0.769 49 G HN 0.067 8.370 8.290 0.031 0.005 0.507 50 V N 0.908 120.857 119.914 0.058 0.000 2.380 50 V HA 0.206 4.367 4.120 0.068 0.000 0.286 50 V C -1.258 174.897 176.094 0.101 0.000 1.015 50 V CA -2.194 60.151 62.300 0.075 0.000 0.834 50 V CB 1.019 32.890 31.823 0.080 0.000 1.009 50 V HN -0.320 7.755 8.190 0.057 0.149 0.428 51 S N 8.024 123.784 115.700 0.101 0.000 2.499 51 S HA 0.516 5.237 4.470 0.141 -0.166 0.279 51 S C -0.077 174.617 174.600 0.156 0.000 1.219 51 S CA 0.019 58.293 58.200 0.124 0.000 1.062 51 S CB 1.239 64.495 63.200 0.094 0.000 0.978 51 S HN 0.591 8.951 8.310 0.083 0.000 0.489 52 G N 3.667 112.598 108.800 0.219 0.000 2.495 52 G HA2 0.385 4.465 3.960 0.201 0.000 0.294 52 G HA3 0.385 4.518 3.960 0.289 0.000 0.294 52 G C -3.368 171.742 174.900 0.351 0.000 1.397 52 G CA 0.143 45.402 45.100 0.264 0.000 0.790 52 G HN 0.193 8.628 8.290 0.242 0.000 0.486 53 I N -4.394 116.395 120.570 0.364 0.000 2.493 53 I HA 0.904 5.341 4.170 0.210 -0.142 0.298 53 I C -1.746 174.713 176.117 0.570 0.000 0.998 53 I CA -2.338 59.177 61.300 0.358 0.000 1.137 53 I CB 2.691 40.857 38.000 0.276 0.000 1.310 53 I HN 0.036 8.446 8.210 0.335 0.000 0.445 54 F N -0.498 119.651 119.950 0.331 0.000 2.613 54 F HA 0.707 5.329 4.527 0.158 0.000 0.310 54 F C -2.766 172.894 175.800 -0.233 0.000 1.085 54 F CA -3.505 54.547 58.000 0.087 0.000 0.945 54 F CB 1.285 40.304 39.000 0.032 0.000 1.298 54 F HN 0.648 8.726 8.300 -0.371 0.000 0.455 55 P HA 0.181 3.914 4.420 -1.373 -0.136 0.274 55 P C -0.676 176.352 177.300 -0.453 0.000 1.260 55 P CA -0.714 61.861 63.100 -0.874 0.000 0.793 55 P CB 1.231 32.450 31.700 -0.801 0.000 1.048 56 A N -1.457 121.058 122.820 -0.509 0.000 2.220 56 A HA -0.012 4.312 4.320 0.008 0.000 0.211 56 A C 0.609 178.139 177.584 -0.091 0.000 1.176 56 A CA 1.799 53.693 52.037 -0.238 0.000 0.834 56 A CB 0.336 19.112 19.000 -0.373 0.000 0.868 56 A HN -0.213 7.557 8.150 -0.633 0.000 0.488 57 S N -2.743 112.865 115.700 -0.153 0.000 2.470 57 S HA -0.262 4.180 4.470 -0.046 0.000 0.225 57 S C 0.820 175.398 174.600 -0.037 0.000 1.006 57 S CA 2.479 60.632 58.200 -0.078 0.000 0.934 57 S CB -0.460 62.689 63.200 -0.085 0.000 0.778 57 S HN 0.054 8.170 8.310 -0.257 0.041 0.517 58 S N -0.002 115.664 115.700 -0.057 0.000 2.470 58 S HA -0.050 4.457 4.470 0.062 0.000 0.225 58 S C -0.855 173.748 174.600 0.005 0.000 1.006 58 S CA 1.303 59.507 58.200 0.006 0.000 0.934 58 S CB 0.442 63.593 63.200 -0.080 0.000 0.778 58 S HN 0.049 8.255 8.310 -0.126 0.029 0.517 59 V N -4.691 115.203 119.914 -0.034 0.000 3.113 59 V HA 0.905 5.097 4.120 -0.091 -0.127 0.316 59 V C -1.265 174.830 176.094 0.001 0.000 1.125 59 V CA -3.336 58.925 62.300 -0.066 0.000 1.026 59 V CB 3.614 35.350 31.823 -0.146 0.000 1.080 59 V HN -0.935 7.212 8.190 -0.018 0.032 0.444 60 E N -0.173 120.015 120.200 -0.021 0.000 2.222 60 E HA 0.308 4.672 4.350 0.023 0.000 0.267 60 E C -0.282 176.307 176.600 -0.019 0.000 0.884 60 E CA -1.992 54.406 56.400 -0.003 0.000 0.764 60 E CB 3.606 33.299 29.700 -0.012 0.000 1.169 60 E HN 0.214 8.430 8.360 -0.062 0.107 0.413 61 V N 2.757 122.665 119.914 -0.010 0.000 3.636 61 V HA -0.096 4.134 4.120 -0.083 -0.159 0.279 61 V C 0.995 177.062 176.094 -0.044 0.000 1.263 61 V CA 0.442 62.712 62.300 -0.051 0.000 1.182 61 V CB -0.575 31.212 31.823 -0.059 0.000 0.955 61 V HN 0.613 8.813 8.190 0.016 0.000 0.443 62 I N -6.645 113.906 120.570 -0.031 0.000 2.830 62 I HA -0.122 4.034 4.170 -0.024 0.000 0.263 62 I C 0.067 176.164 176.117 -0.034 0.000 1.230 62 I CA -0.165 61.119 61.300 -0.027 0.000 1.480 62 I CB -0.674 37.314 38.000 -0.019 0.000 1.095 62 I HN -0.615 7.467 8.210 -0.026 0.113 0.455 63 S N 2.494 118.167 115.700 -0.044 0.000 2.558 63 S HA -0.180 4.265 4.470 -0.041 0.000 0.293 63 S C 0.481 175.055 174.600 -0.042 0.000 1.292 63 S CA 2.561 60.733 58.200 -0.047 0.000 1.063 63 S CB 0.505 63.668 63.200 -0.062 0.000 0.831 63 S HN -0.814 7.413 8.310 -0.050 0.053 0.499 64 G N 4.387 113.166 108.800 -0.035 0.000 3.146 64 G HA2 -0.246 3.697 3.960 -0.029 0.000 0.242 64 G HA3 -0.246 3.694 3.960 -0.033 0.000 0.242 64 G C -2.439 172.447 174.900 -0.024 0.000 1.853 64 G CA -0.451 44.631 45.100 -0.030 0.000 1.465 64 G HN 0.354 8.624 8.290 -0.033 0.000 0.537 65 P HA 0.294 4.704 4.420 -0.016 0.000 0.272 65 P C -1.618 175.673 177.300 -0.016 0.000 1.240 65 P CA -0.311 62.779 63.100 -0.018 0.000 0.791 65 P CB 0.456 32.145 31.700 -0.017 0.000 0.978 66 S N 0.199 115.892 115.700 -0.013 0.000 2.720 66 S HA 0.170 4.633 4.470 -0.012 0.000 0.278 66 S C -0.280 174.315 174.600 -0.009 0.000 1.172 66 S CA -0.238 57.956 58.200 -0.011 0.000 1.019 66 S CB 1.792 64.986 63.200 -0.011 0.000 1.049 66 S HN -0.022 8.281 8.310 -0.012 0.000 0.483 67 S N 4.212 119.907 115.700 -0.008 0.000 2.565 67 S HA 0.076 4.543 4.470 -0.006 0.000 0.276 67 S C 1.287 175.884 174.600 -0.005 0.000 1.326 67 S CA 0.274 58.470 58.200 -0.006 0.000 1.045 67 S CB 0.629 63.826 63.200 -0.005 0.000 0.918 67 S HN 0.249 8.554 8.310 -0.008 0.000 0.505 68 G N 0.000 108.797 108.800 -0.005 0.000 0.000 68 G HA2 0.000 nan 3.960 nan 0.000 0.000 68 G HA3 0.000 3.958 3.960 -0.004 0.000 0.000 68 G CA 0.000 45.098 45.100 -0.004 0.000 0.000 68 G HN 0.000 8.287 8.290 -0.005 0.000 0.000