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 1t1t_19_A DATA FIRST_RESID 1 DATA SEQUENCE KIDGYPVDYW NcKRIcWYNN KYcNDLcKGL KADSGYcWGW TLScYcQGLP DATA SEQUENCE DNARIKRSGR cRA 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 K HA 0.000 4.316 4.320 -0.006 0.000 0.191 1 K C 0.000 176.601 176.600 0.002 0.000 0.988 1 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 1 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 2 I N 0.963 121.534 120.570 0.002 0.000 3.042 2 I HA 0.465 4.645 4.170 0.017 0.000 0.310 2 I C -2.491 173.639 176.117 0.021 0.000 1.117 2 I CA -1.684 59.624 61.300 0.013 0.000 1.003 2 I CB 4.155 42.161 38.000 0.010 0.000 1.228 2 I HN 0.492 8.714 8.210 -0.003 -0.014 0.443 3 D N 3.593 124.022 120.400 0.048 0.000 2.575 3 D HA 0.961 5.802 4.640 0.063 -0.163 0.236 3 D C -0.742 175.644 176.300 0.144 0.000 1.075 3 D CA -1.419 52.638 54.000 0.095 0.000 0.860 3 D CB 2.859 43.725 40.800 0.110 0.000 1.475 3 D HN 0.057 8.457 8.370 0.049 0.000 0.474 4 G N -0.488 108.434 108.800 0.204 0.000 2.324 4 G HA2 0.017 4.032 3.960 0.091 0.000 0.293 4 G HA3 0.017 4.024 3.960 0.078 0.000 0.293 4 G C -2.904 171.947 174.900 -0.081 0.000 1.297 4 G CA 0.559 45.713 45.100 0.089 0.000 0.853 4 G HN -0.077 8.370 8.290 0.261 0.000 0.535 5 Y N -0.652 119.512 120.300 -0.228 0.000 2.454 5 Y HA 0.619 5.176 4.550 -0.121 -0.080 0.345 5 Y C -1.662 174.181 175.900 -0.096 0.000 0.970 5 Y CA -3.330 54.656 58.100 -0.189 0.000 1.204 5 Y CB 0.631 38.917 38.460 -0.290 0.000 1.122 5 Y HN 0.131 8.582 8.280 0.284 0.000 0.514 6 P HA 0.269 4.907 4.420 -0.034 -0.238 0.276 6 P C -1.076 176.220 177.300 -0.006 0.000 1.235 6 P CA -0.731 62.355 63.100 -0.023 0.000 0.772 6 P CB 0.416 32.081 31.700 -0.059 0.000 0.871 7 V N -0.408 119.486 119.914 -0.033 0.000 3.285 7 V HA 0.310 4.607 4.120 0.031 -0.158 0.302 7 V C -0.724 175.324 176.094 -0.076 0.000 1.247 7 V CA -3.090 59.203 62.300 -0.011 0.000 1.035 7 V CB 1.988 33.817 31.823 0.010 0.000 1.223 7 V HN -0.636 7.519 8.190 -0.059 0.000 0.475 8 D N -1.644 118.744 120.400 -0.020 0.000 2.346 8 D HA -0.108 4.464 4.640 -0.114 0.000 0.249 8 D C 0.092 176.223 176.300 -0.282 0.000 1.308 8 D CA 0.070 54.030 54.000 -0.066 0.000 0.987 8 D CB 1.369 42.279 40.800 0.183 0.000 1.114 8 D HN -0.102 8.295 8.370 0.046 0.000 0.529 9 Y N -1.590 118.272 120.300 -0.730 0.000 2.583 9 Y HA -0.089 4.011 4.550 -0.750 0.000 0.293 9 Y C -0.197 174.943 175.900 -1.266 0.000 1.157 9 Y CA 1.974 59.304 58.100 -1.283 0.000 1.315 9 Y CB 0.111 37.202 38.460 -2.282 0.000 1.021 9 Y HN 0.281 8.179 8.280 -0.636 0.000 0.536 10 W N -5.630 115.779 121.300 0.183 0.000 2.079 10 W HA 0.276 4.997 4.660 0.103 0.000 0.285 10 W C -0.680 175.882 176.519 0.072 0.000 0.891 10 W CA -0.655 56.755 57.345 0.108 0.000 1.308 10 W CB 0.976 30.489 29.460 0.088 0.000 1.047 10 W HN -0.032 8.133 8.180 0.090 0.068 0.522 11 N N -3.484 115.349 118.700 0.220 0.000 2.732 11 N HA -0.279 4.525 4.740 0.106 0.000 0.250 11 N C -0.437 175.172 175.510 0.165 0.000 1.097 11 N CA 1.684 54.821 53.050 0.144 0.000 0.812 11 N CB -2.381 36.164 38.487 0.096 0.000 1.148 11 N HN 0.287 8.649 8.380 0.157 0.113 0.572 12 c N -2.670 116.075 118.600 0.241 0.000 2.587 12 c HA -0.207 4.436 4.570 0.122 0.000 0.282 12 c C 0.582 174.753 174.090 0.135 0.000 1.277 12 c CA 0.548 56.977 56.329 0.167 0.000 1.702 12 c CB 0.571 43.183 42.510 0.170 0.000 2.113 12 c HN -0.183 8.194 8.230 0.368 0.074 0.490 13 K N -0.333 120.170 120.400 0.171 0.000 2.664 13 K HA 0.105 4.488 4.320 0.105 0.000 0.234 13 K C -1.583 175.122 176.600 0.176 0.000 0.980 13 K CA 0.065 56.434 56.287 0.137 0.000 0.996 13 K CB -0.108 32.457 32.500 0.108 0.000 1.190 13 K HN 0.065 8.460 8.250 0.241 0.000 0.479 14 R N 2.036 122.631 120.500 0.159 0.000 4.830 14 R HA -0.104 4.371 4.340 0.225 0.000 0.032 14 R C -0.862 175.535 176.300 0.162 0.000 0.812 14 R CA 0.193 56.407 56.100 0.191 0.000 2.328 14 R CB 0.209 30.631 30.300 0.204 0.000 0.964 14 R HN 0.236 8.583 8.270 0.128 0.000 0.476 15 I N -2.543 118.104 120.570 0.128 0.000 4.848 15 I HA -0.467 3.752 4.170 0.083 0.000 0.040 15 I C -0.197 176.009 176.117 0.148 0.000 0.633 15 I CA 3.081 64.446 61.300 0.108 0.000 0.429 15 I CB -0.453 37.599 38.000 0.087 0.000 0.454 15 I HN 0.045 8.405 8.210 0.118 -0.079 0.152 16 c N 1.370 120.074 118.600 0.172 0.000 2.369 16 c HA 0.292 4.999 4.570 0.228 0.000 0.322 16 c C -0.307 173.948 174.090 0.274 0.000 1.258 16 c CA -1.378 55.082 56.329 0.218 0.000 1.487 16 c CB -0.261 42.370 42.510 0.202 0.000 2.165 16 c HN -0.102 8.201 8.230 0.146 0.015 0.483 17 W N 8.603 129.967 121.300 0.106 0.000 1.593 17 W HA -0.091 4.646 4.660 0.128 0.000 0.480 17 W C -1.349 175.255 176.519 0.142 0.000 2.061 17 W CA -0.026 57.392 57.345 0.121 0.000 2.265 17 W CB 0.673 30.201 29.460 0.112 0.000 1.934 17 W HN 0.027 8.479 8.180 0.453 0.000 0.854 18 Y N -2.062 118.136 120.300 -0.171 0.000 2.453 18 Y HA -0.031 4.446 4.550 -0.122 0.000 0.247 18 Y C -1.224 174.682 175.900 0.009 0.000 1.124 18 Y CA 0.530 58.495 58.100 -0.224 0.000 1.243 18 Y CB 1.777 39.877 38.460 -0.599 0.000 1.213 18 Y HN -0.237 8.017 8.280 -0.044 0.000 0.523 19 N N -1.847 117.086 118.700 0.389 0.000 2.457 19 N HA 0.169 5.061 4.740 0.252 0.000 0.290 19 N C -0.790 174.943 175.510 0.373 0.000 1.232 19 N CA -0.614 52.669 53.050 0.387 0.000 0.852 19 N CB 2.070 40.901 38.487 0.573 0.000 1.313 19 N HN -0.649 8.145 8.380 0.690 0.000 0.522 20 N N 1.463 120.338 118.700 0.291 0.000 2.245 20 N HA -0.138 4.758 4.740 0.261 0.000 0.185 20 N C 1.172 176.823 175.510 0.234 0.000 1.036 20 N CA 2.766 55.965 53.050 0.248 0.000 0.857 20 N CB 0.443 39.040 38.487 0.182 0.000 1.015 20 N HN 0.382 8.921 8.380 0.264 0.000 0.436 21 K N -0.733 119.789 120.400 0.203 0.000 2.209 21 K HA -0.260 4.111 4.320 0.084 0.000 0.204 21 K C 2.134 178.780 176.600 0.076 0.000 1.048 21 K CA 2.700 59.055 56.287 0.113 0.000 0.940 21 K CB -0.357 32.190 32.500 0.078 0.000 0.729 21 K HN 0.226 8.602 8.250 0.209 0.000 0.451 22 Y N -0.996 119.336 120.300 0.054 0.000 2.097 22 Y HA -0.364 4.091 4.550 -0.159 0.000 0.282 22 Y C 2.255 178.078 175.900 -0.128 0.000 1.152 22 Y CA 3.560 61.606 58.100 -0.089 0.000 1.136 22 Y CB -0.406 38.041 38.460 -0.021 0.000 0.975 22 Y HN -0.238 8.287 8.280 0.460 0.030 0.498 23 c N -2.158 116.545 118.600 0.171 0.000 2.432 23 c HA -0.301 4.280 4.570 0.017 0.000 0.280 23 c C 2.151 176.246 174.090 0.009 0.000 1.353 23 c CA 2.320 58.693 56.329 0.074 0.000 1.766 23 c CB -1.872 40.726 42.510 0.147 0.000 1.924 23 c HN -0.002 8.408 8.230 0.300 0.000 0.509 24 N N 1.547 120.261 118.700 0.024 0.000 2.062 24 N HA -0.260 4.502 4.740 -0.011 -0.028 0.191 24 N C 1.605 177.085 175.510 -0.050 0.000 1.042 24 N CA 3.057 56.104 53.050 -0.006 0.000 0.845 24 N CB -0.362 38.140 38.487 0.025 0.000 1.024 24 N HN -0.523 7.776 8.380 0.070 0.123 0.424 25 D N 0.893 121.244 120.400 -0.082 0.000 2.157 25 D HA -0.371 4.213 4.640 -0.093 0.000 0.191 25 D C 2.251 178.487 176.300 -0.106 0.000 1.004 25 D CA 3.856 57.788 54.000 -0.114 0.000 0.854 25 D CB -0.172 40.514 40.800 -0.189 0.000 0.936 25 D HN -0.302 8.017 8.370 -0.084 0.000 0.446 26 L N -1.588 119.565 121.223 -0.117 0.000 2.046 26 L HA -0.370 3.906 4.340 -0.107 0.000 0.208 26 L C 1.928 178.744 176.870 -0.089 0.000 1.077 26 L CA 3.168 57.943 54.840 -0.108 0.000 0.747 26 L CB 0.129 42.116 42.059 -0.121 0.000 0.896 26 L HN -0.785 7.370 8.230 -0.130 -0.003 0.432 27 c N -1.376 117.177 118.600 -0.078 0.000 2.413 27 c HA -0.483 4.040 4.570 -0.079 0.000 0.277 27 c C 2.205 176.258 174.090 -0.061 0.000 1.265 27 c CA 3.242 59.528 56.329 -0.071 0.000 1.752 27 c CB -2.015 40.457 42.510 -0.064 0.000 1.998 27 c HN -0.221 7.889 8.230 -0.072 0.076 0.489 28 K N -0.741 119.625 120.400 -0.057 0.000 2.147 28 K HA -0.259 4.149 4.320 -0.042 -0.112 0.205 28 K C 2.439 179.010 176.600 -0.048 0.000 1.049 28 K CA 2.748 59.006 56.287 -0.048 0.000 0.936 28 K CB -0.559 31.913 32.500 -0.047 0.000 0.722 28 K HN 0.293 8.501 8.250 -0.060 0.007 0.446 29 G N -1.650 107.116 108.800 -0.057 0.000 2.469 29 G HA2 -0.216 3.717 3.960 -0.045 0.000 0.220 29 G HA3 -0.216 3.710 3.960 -0.057 0.000 0.220 29 G C 0.507 175.381 174.900 -0.044 0.000 1.136 29 G CA 1.760 46.830 45.100 -0.051 0.000 0.759 29 G HN -0.650 7.478 8.290 -0.066 0.122 0.562 30 L N -0.827 120.365 121.223 -0.051 0.000 2.179 30 L HA -0.083 4.235 4.340 -0.037 0.000 0.208 30 L C 0.852 177.702 176.870 -0.034 0.000 1.096 30 L CA 0.923 55.737 54.840 -0.044 0.000 0.779 30 L CB 0.964 42.988 42.059 -0.057 0.000 0.922 30 L HN -0.668 7.419 8.230 -0.060 0.107 0.443 31 K N -6.294 114.084 120.400 -0.036 0.000 2.619 31 K HA -0.151 4.182 4.320 -0.027 -0.029 0.142 31 K C -1.830 174.752 176.600 -0.031 0.000 1.258 31 K CA 0.154 56.424 56.287 -0.029 0.000 0.662 31 K CB -0.437 32.049 32.500 -0.023 0.000 2.778 31 K HN -0.438 7.691 8.250 -0.042 0.095 0.702 32 A N 0.150 122.947 122.820 -0.038 0.000 2.302 32 A HA 0.193 4.625 4.320 -0.036 -0.133 0.295 32 A C -0.629 176.933 177.584 -0.036 0.000 1.235 32 A CA -0.510 51.503 52.037 -0.040 0.000 0.876 32 A CB 0.597 19.566 19.000 -0.051 0.000 1.133 32 A HN -0.228 7.828 8.150 -0.043 0.068 0.533 33 D N 4.951 125.334 120.400 -0.029 0.000 2.146 33 D HA -0.131 4.496 4.640 -0.023 0.000 0.209 33 D C 0.394 176.687 176.300 -0.011 0.000 0.973 33 D CA 1.977 55.965 54.000 -0.021 0.000 0.860 33 D CB 0.623 41.413 40.800 -0.018 0.000 1.015 33 D HN 0.392 8.745 8.370 -0.028 0.000 0.465 34 S N 0.858 116.553 115.700 -0.009 0.000 3.065 34 S HA -0.013 4.483 4.470 0.044 0.000 0.311 34 S C -1.052 173.559 174.600 0.018 0.000 1.204 34 S CA 0.610 58.824 58.200 0.024 0.000 1.040 34 S CB -0.722 62.487 63.200 0.014 0.000 1.436 34 S HN 0.008 8.307 8.310 -0.018 0.000 0.532 35 G N 5.132 113.950 108.800 0.029 0.000 2.660 35 G HA2 0.467 4.496 3.960 -0.168 0.000 0.305 35 G HA3 0.467 4.424 3.960 -0.051 -0.028 0.305 35 G C -2.184 172.746 174.900 0.049 0.000 1.329 35 G CA -0.453 44.620 45.100 -0.045 0.000 1.000 35 G HN -0.477 8.027 8.290 0.045 -0.188 0.514 36 Y N 1.311 121.625 120.300 0.023 0.000 2.499 36 Y HA 0.525 5.229 4.550 0.088 -0.101 0.347 36 Y C -1.886 174.119 175.900 0.174 0.000 0.987 36 Y CA -3.271 54.881 58.100 0.087 0.000 1.044 36 Y CB 1.928 40.427 38.460 0.066 0.000 1.245 36 Y HN 0.234 8.127 8.280 -0.646 0.000 0.461 37 c N 1.296 120.078 118.600 0.303 0.000 2.401 37 c HA 0.063 4.770 4.570 0.228 0.000 0.365 37 c C -0.513 173.857 174.090 0.467 0.000 1.250 37 c CA 0.044 56.555 56.329 0.303 0.000 2.131 37 c CB 0.924 43.593 42.510 0.265 0.000 2.445 37 c HN 0.708 9.131 8.230 0.322 0.000 0.550 38 W N 7.142 128.622 121.300 0.299 0.000 2.585 38 W HA -0.016 4.890 4.660 0.411 0.000 0.337 38 W C -1.019 175.645 176.519 0.241 0.000 1.226 38 W CA -0.332 57.224 57.345 0.351 0.000 1.463 38 W CB 0.544 30.250 29.460 0.409 0.000 1.458 38 W HN 0.069 8.614 8.180 0.608 0.000 0.458 39 G N 7.151 115.904 108.800 -0.078 0.000 2.916 39 G HA2 -0.158 3.776 3.960 -0.044 0.000 0.280 39 G HA3 -0.158 3.729 3.960 -0.122 0.000 0.280 39 G C -1.783 173.137 174.900 0.033 0.000 0.758 39 G CA 0.034 45.091 45.100 -0.072 0.000 1.993 39 G HN 0.360 8.535 8.290 -0.191 0.000 0.564 40 W N 3.419 124.670 121.300 -0.082 0.000 5.025 40 W HA 0.021 4.651 4.660 -0.050 0.000 0.160 40 W C -1.510 175.073 176.519 0.107 0.000 3.401 40 W CA 0.182 57.533 57.345 0.011 0.000 1.671 40 W CB 1.239 30.748 29.460 0.082 0.000 1.547 40 W HN 0.257 8.541 8.180 0.234 0.036 0.854 41 T N 0.499 114.920 114.554 -0.221 0.000 5.101 41 T HA 0.033 4.208 4.350 -0.292 0.000 0.314 41 T C -1.553 173.053 174.700 -0.157 0.000 0.900 41 T CA 0.286 62.122 62.100 -0.440 0.000 0.704 41 T CB -0.271 67.948 68.868 -1.082 0.000 0.734 41 T HN -0.562 7.911 8.240 0.388 0.000 0.331 42 L N 1.163 122.453 121.223 0.112 0.000 3.076 42 L HA 0.358 4.614 4.340 -0.139 0.000 0.173 42 L C -1.324 175.554 176.870 0.014 0.000 1.343 42 L CA 0.533 55.363 54.840 -0.016 0.000 0.894 42 L CB 1.417 43.421 42.059 -0.091 0.000 1.372 42 L HN 0.116 8.546 8.230 0.333 0.000 0.565 43 S N -5.719 110.103 115.700 0.202 0.000 2.690 43 S HA -0.024 4.554 4.470 0.180 0.000 0.264 43 S C -1.683 173.158 174.600 0.402 0.000 1.040 43 S CA -0.716 57.628 58.200 0.241 0.000 0.869 43 S CB 0.962 64.236 63.200 0.124 0.000 1.132 43 S HN -0.537 7.996 8.310 0.372 0.000 0.474 44 c N 1.933 120.688 118.600 0.258 0.000 2.727 44 c HA -0.079 4.590 4.570 0.165 0.000 0.401 44 c C -1.507 172.557 174.090 -0.043 0.000 1.294 44 c CA 1.137 57.550 56.329 0.140 0.000 2.134 44 c CB 0.228 42.789 42.510 0.085 0.000 2.724 44 c HN 0.188 8.427 8.230 0.201 0.111 0.677 45 Y N 4.502 124.473 120.300 -0.548 0.000 2.330 45 Y HA 0.374 4.422 4.550 -1.105 -0.162 0.324 45 Y C -2.227 173.171 175.900 -0.836 0.000 1.093 45 Y CA -2.447 55.019 58.100 -1.056 0.000 1.103 45 Y CB 1.922 39.477 38.460 -1.508 0.000 1.183 45 Y HN -0.029 8.089 8.280 -0.271 0.000 0.433 46 c N 6.169 124.645 118.600 -0.206 0.000 2.634 46 c HA 0.820 5.437 4.570 -0.303 -0.229 0.313 46 c C -1.646 172.346 174.090 -0.164 0.000 1.198 46 c CA -2.281 53.911 56.329 -0.228 0.000 1.605 46 c CB 4.436 46.872 42.510 -0.123 0.000 2.196 46 c HN 0.519 8.742 8.230 -0.011 0.000 0.486 47 Q N 0.968 120.676 119.800 -0.153 0.000 2.394 47 Q HA 0.239 4.688 4.340 -0.052 -0.139 0.261 47 Q C -0.626 175.344 176.000 -0.050 0.000 1.023 47 Q CA -1.016 54.732 55.803 -0.093 0.000 0.720 47 Q CB 1.360 30.019 28.738 -0.132 0.000 1.241 47 Q HN 0.231 8.417 8.270 -0.139 0.000 0.483 48 G N 2.080 110.862 108.800 -0.031 0.000 2.398 48 G HA2 -0.186 3.764 3.960 -0.016 0.000 0.221 48 G HA3 -0.186 3.759 3.960 -0.026 0.000 0.221 48 G C -2.186 172.700 174.900 -0.024 0.000 1.112 48 G CA 0.305 45.390 45.100 -0.023 0.000 0.823 48 G HN 0.614 8.929 8.290 -0.023 -0.038 0.487 49 L N -3.399 117.812 121.223 -0.020 0.000 2.256 49 L HA 0.599 4.924 4.340 -0.026 0.000 0.261 49 L C -2.245 174.615 176.870 -0.016 0.000 1.022 49 L CA -3.859 50.967 54.840 -0.023 0.000 0.828 49 L CB 0.191 42.232 42.059 -0.030 0.000 1.374 49 L HN -0.482 7.801 8.230 -0.015 -0.062 0.436 50 P HA 0.049 4.463 4.420 -0.009 0.000 0.274 50 P C -0.587 176.708 177.300 -0.008 0.000 1.237 50 P CA -0.711 62.383 63.100 -0.011 0.000 0.793 50 P CB 0.749 32.442 31.700 -0.012 0.000 0.977 51 D N -1.028 119.370 120.400 -0.004 0.000 2.309 51 D HA -0.261 4.380 4.640 0.000 0.000 0.212 51 D C 0.463 176.762 176.300 -0.002 0.000 0.968 51 D CA 2.086 56.085 54.000 -0.001 0.000 0.882 51 D CB -0.077 40.724 40.800 0.001 0.000 0.918 51 D HN 0.352 8.720 8.370 -0.003 0.000 0.503 52 N N -2.494 116.204 118.700 -0.003 0.000 2.383 52 N HA -0.065 4.677 4.740 0.003 0.000 0.192 52 N C -1.077 174.428 175.510 -0.009 0.000 1.141 52 N CA -0.226 52.824 53.050 0.000 0.000 0.851 52 N CB -0.209 38.282 38.487 0.005 0.000 0.976 52 N HN -0.408 7.916 8.380 -0.004 0.054 0.465 53 A N 0.144 122.953 122.820 -0.018 0.000 2.545 53 A HA -0.138 4.152 4.320 -0.051 0.000 0.253 53 A C -0.631 176.928 177.584 -0.042 0.000 1.074 53 A CA 0.918 52.933 52.037 -0.037 0.000 0.760 53 A CB 0.384 19.366 19.000 -0.030 0.000 1.005 53 A HN -0.378 7.565 8.150 -0.013 0.199 0.506 54 R N 2.588 123.043 120.500 -0.076 0.000 2.389 54 R HA -0.040 4.274 4.340 -0.042 0.000 0.295 54 R C -1.125 175.130 176.300 -0.075 0.000 1.075 54 R CA 0.241 56.293 56.100 -0.080 0.000 1.005 54 R CB 0.321 30.528 30.300 -0.155 0.000 0.987 54 R HN 0.075 8.281 8.270 -0.106 0.000 0.452 55 I N -1.705 118.841 120.570 -0.040 0.000 3.458 55 I HA 0.440 4.749 4.170 -0.021 -0.152 0.316 55 I C -1.433 174.677 176.117 -0.011 0.000 1.202 55 I CA -3.787 57.502 61.300 -0.017 0.000 0.929 55 I CB 4.073 42.076 38.000 0.005 0.000 1.340 55 I HN -0.090 8.102 8.210 -0.030 0.000 0.481 56 K N 0.085 120.484 120.400 -0.002 0.000 2.036 56 K HA -0.200 4.112 4.320 -0.014 0.000 0.246 56 K C -0.295 176.289 176.600 -0.026 0.000 1.148 56 K CA 1.561 57.834 56.287 -0.023 0.000 1.200 56 K CB -1.399 31.064 32.500 -0.061 0.000 0.964 56 K HN 0.205 8.469 8.250 0.023 0.000 0.364 57 R N 3.351 123.843 120.500 -0.014 0.000 2.287 57 R HA 0.117 4.447 4.340 -0.016 0.000 0.197 57 R C -0.499 175.799 176.300 -0.005 0.000 0.900 57 R CA 0.450 56.544 56.100 -0.010 0.000 1.052 57 R CB 1.119 31.417 30.300 -0.003 0.000 1.117 57 R HN 0.277 8.540 8.270 -0.007 0.002 0.568 58 S N -3.119 112.584 115.700 0.005 0.000 2.709 58 S HA 0.346 4.820 4.470 0.007 0.000 0.302 58 S C -0.490 174.117 174.600 0.013 0.000 1.127 58 S CA -0.662 57.546 58.200 0.013 0.000 0.905 58 S CB 2.284 65.504 63.200 0.033 0.000 1.151 58 S HN -0.305 8.009 8.310 0.007 0.000 0.510 59 G N -1.518 107.291 108.800 0.014 0.000 3.274 59 G HA2 0.281 4.246 3.960 0.009 0.000 0.250 59 G HA3 0.281 4.241 3.960 -0.000 0.000 0.250 59 G C -1.426 173.489 174.900 0.025 0.000 1.024 59 G CA 0.033 45.139 45.100 0.011 0.000 0.840 59 G HN 0.176 8.476 8.290 0.016 0.000 0.522 60 R N -0.181 120.341 120.500 0.036 0.000 2.393 60 R HA 0.220 4.581 4.340 0.034 0.000 0.310 60 R C -0.821 175.522 176.300 0.071 0.000 0.968 60 R CA -1.224 54.902 56.100 0.043 0.000 0.867 60 R CB 0.347 30.668 30.300 0.034 0.000 1.124 60 R HN -0.493 7.799 8.270 0.036 0.000 0.450 61 c N 3.308 121.952 118.600 0.074 0.000 2.334 61 c HA -0.189 4.629 4.570 0.155 -0.155 0.395 61 c C 1.687 175.856 174.090 0.131 0.000 1.507 61 c CA 0.451 56.846 56.329 0.110 0.000 1.494 61 c CB -0.863 41.685 42.510 0.062 0.000 2.509 61 c HN 0.504 8.766 8.230 0.054 0.000 0.599 62 R N 7.193 127.835 120.500 0.238 0.000 4.609 62 R HA -0.066 4.373 4.340 0.166 0.000 0.235 62 R C -1.272 175.156 176.300 0.214 0.000 1.836 62 R CA -0.082 56.173 56.100 0.259 0.000 1.564 62 R CB -1.799 28.723 30.300 0.370 0.000 1.382 62 R HN 0.324 8.680 8.270 0.335 0.115 0.776 63 A N 0.000 122.850 122.820 0.050 0.000 2.254 63 A HA 0.000 4.287 4.320 -0.055 0.000 0.244 63 A CA 0.000 51.988 52.037 -0.081 0.000 0.836 63 A CB 0.000 18.807 19.000 -0.321 0.000 0.831 63 A HN 0.000 8.091 8.150 0.054 0.092 0.486