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 1hfg_1_A DATA FIRST_RESID 1 DATA SEQUENCE LGASWHRPDK ccLGYQKRPL PQVLLSSWYP TSQLcSKPGV IFLTKRGRQV DATA SEQUENCE cADKSKDWVK KLMQQLPVTA R 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 L HA 0.000 4.367 4.340 0.046 0.000 0.000 1 L C 0.000 176.893 176.870 0.038 0.000 0.000 1 L CA 0.000 54.862 54.840 0.036 0.000 0.000 1 L CB 0.000 42.080 42.059 0.036 0.000 0.000 2 G N 0.214 109.047 108.800 0.056 0.000 2.738 2 G HA2 -0.159 3.820 3.960 0.031 0.000 0.262 2 G HA3 -0.159 3.841 3.960 0.066 0.000 0.262 2 G C -0.465 174.488 174.900 0.088 0.000 1.032 2 G CA -0.363 44.771 45.100 0.058 0.000 1.278 2 G HN -0.061 8.266 8.290 0.063 0.000 0.537 3 A N 0.861 123.793 122.820 0.187 0.000 2.846 3 A HA -0.246 4.424 4.320 0.585 0.000 0.287 3 A C 0.572 178.321 177.584 0.276 0.000 1.469 3 A CA -0.019 52.247 52.037 0.382 0.000 0.757 3 A CB -0.556 18.638 19.000 0.325 0.000 1.033 3 A HN 0.069 8.325 8.150 0.176 0.000 0.516 4 S N -0.327 115.493 115.700 0.201 0.000 2.419 4 S HA -0.246 4.258 4.470 0.055 0.000 0.235 4 S C 1.786 176.452 174.600 0.110 0.000 1.019 4 S CA 2.360 60.629 58.200 0.114 0.000 0.982 4 S CB -0.362 62.900 63.200 0.102 0.000 0.789 4 S HN 0.597 9.024 8.310 0.196 0.000 0.490 5 W N -2.139 119.205 121.300 0.074 0.000 2.364 5 W HA -0.242 4.423 4.660 0.009 0.000 0.281 5 W C -0.130 176.385 176.519 -0.007 0.000 1.219 5 W CA 1.817 59.172 57.345 0.017 0.000 1.220 5 W CB -2.017 27.429 29.460 -0.022 0.000 1.127 5 W HN -0.183 8.258 8.180 0.499 0.039 0.556 6 H N -2.948 115.445 119.070 -1.128 0.000 2.518 6 H HA -0.172 3.314 4.556 -1.785 0.000 0.292 6 H C 0.524 175.532 175.328 -0.533 0.000 1.068 6 H CA 2.327 57.692 56.048 -1.139 0.000 1.275 6 H CB 0.473 29.797 29.762 -0.729 0.000 1.375 6 H HN -0.559 7.225 8.280 -0.564 0.158 0.563 7 R N 1.020 121.396 120.500 -0.206 0.000 2.233 7 R HA 0.355 4.631 4.340 -0.107 0.000 0.334 7 R C -1.956 174.305 176.300 -0.065 0.000 1.037 7 R CA -2.675 53.364 56.100 -0.103 0.000 0.920 7 R CB 0.373 30.646 30.300 -0.045 0.000 1.137 7 R HN -0.005 7.964 8.270 -0.169 0.199 0.492 8 P HA 0.222 4.646 4.420 0.006 0.000 0.256 8 P C -1.313 176.001 177.300 0.023 0.000 1.689 8 P CA -1.041 62.051 63.100 -0.013 0.000 1.124 8 P CB -0.525 31.156 31.700 -0.031 0.000 1.766 9 D N 5.372 125.791 120.400 0.032 0.000 2.736 9 D HA -0.142 4.515 4.640 0.028 0.000 0.228 9 D C -0.225 176.110 176.300 0.058 0.000 1.077 9 D CA -0.242 53.780 54.000 0.036 0.000 1.096 9 D CB -1.407 39.410 40.800 0.029 0.000 1.138 9 D HN -0.048 8.340 8.370 0.031 0.000 0.461 10 K N -2.707 117.745 120.400 0.087 0.000 2.486 10 K HA -0.063 4.349 4.320 0.152 0.000 0.194 10 K C 0.695 177.351 176.600 0.092 0.000 1.033 10 K CA 0.742 57.114 56.287 0.142 0.000 1.004 10 K CB -0.139 32.516 32.500 0.257 0.000 0.798 10 K HN 0.382 8.601 8.250 0.077 0.077 0.495 11 c N -0.194 118.440 118.600 0.056 0.000 3.506 11 c HA 0.044 4.646 4.570 0.053 0.000 0.578 11 c C -0.309 173.759 174.090 -0.036 0.000 1.153 11 c CA -0.439 55.908 56.329 0.030 0.000 1.248 11 c CB -3.367 39.161 42.510 0.031 0.000 1.532 11 c HN 0.036 8.236 8.230 0.053 0.061 0.646 12 c N 2.327 120.882 118.600 -0.075 0.000 2.155 12 c HA -0.232 4.271 4.570 -0.113 0.000 0.396 12 c C 1.443 175.335 174.090 -0.329 0.000 1.545 12 c CA 1.914 58.130 56.329 -0.188 0.000 1.442 12 c CB -0.397 41.966 42.510 -0.244 0.000 2.553 12 c HN -0.045 8.082 8.230 -0.021 0.090 0.598 13 L N 6.187 127.284 121.223 -0.211 0.000 2.083 13 L HA -0.185 4.073 4.340 -0.138 0.000 0.209 13 L C 0.757 177.456 176.870 -0.285 0.000 1.083 13 L CA 1.755 56.487 54.840 -0.180 0.000 0.752 13 L CB 0.231 42.239 42.059 -0.085 0.000 0.899 13 L HN 0.108 8.254 8.230 -0.139 0.000 0.433 14 G N -7.117 101.485 108.800 -0.330 0.000 2.511 14 G HA2 0.229 4.115 3.960 -0.123 0.000 0.318 14 G HA3 0.229 4.070 3.960 -0.199 0.000 0.318 14 G C -2.040 172.566 174.900 -0.490 0.000 1.210 14 G CA -0.878 44.050 45.100 -0.287 0.000 0.969 14 G HN -0.775 7.343 8.290 -0.266 0.012 0.484 15 Y N -1.800 118.542 120.300 0.071 0.000 2.621 15 Y HA 0.120 4.821 4.550 0.106 -0.087 0.334 15 Y C -0.257 175.723 175.900 0.134 0.000 1.074 15 Y CA -1.010 57.154 58.100 0.107 0.000 1.149 15 Y CB 2.173 40.697 38.460 0.106 0.000 1.302 15 Y HN -0.520 7.861 8.280 0.167 0.000 0.501 16 Q N 1.152 121.176 119.800 0.374 0.000 2.103 16 Q HA -0.357 4.073 4.340 0.150 0.000 0.213 16 Q C 0.742 176.845 176.000 0.172 0.000 1.008 16 Q CA 2.275 58.222 55.803 0.240 0.000 0.879 16 Q CB 0.480 29.377 28.738 0.266 0.000 0.946 16 Q HN 0.862 9.304 8.270 0.466 0.109 0.413 17 K N -6.536 114.032 120.400 0.279 0.000 3.615 17 K HA -0.353 4.111 4.320 0.240 0.000 0.264 17 K C -1.803 174.833 176.600 0.059 0.000 1.090 17 K CA 1.177 57.574 56.287 0.183 0.000 1.058 17 K CB -0.694 31.869 32.500 0.105 0.000 1.304 17 K HN 0.457 8.993 8.250 0.469 -0.004 0.513 18 R N -3.232 117.188 120.500 -0.134 0.000 2.750 18 R HA 0.400 4.553 4.340 -0.312 0.000 0.281 18 R C -2.879 172.724 176.300 -1.160 0.000 0.972 18 R CA -3.003 52.847 56.100 -0.416 0.000 0.912 18 R CB 1.814 31.938 30.300 -0.293 0.000 1.187 18 R HN -0.315 7.781 8.270 -0.098 0.116 0.464 19 P HA 0.119 2.384 4.420 -3.590 0.000 0.287 19 P C -1.396 175.367 177.300 -0.895 0.000 1.307 19 P CA -0.262 61.788 63.100 -1.750 0.000 0.777 19 P CB 0.136 31.329 31.700 -0.846 0.000 0.883 20 L N 4.322 125.029 121.223 -0.860 0.000 2.379 20 L HA 0.453 4.595 4.340 -0.331 0.000 0.269 20 L C -1.262 175.493 176.870 -0.192 0.000 1.084 20 L CA -3.584 51.023 54.840 -0.389 0.000 0.802 20 L CB -0.488 41.399 42.059 -0.286 0.000 1.175 20 L HN -0.115 7.323 8.230 -1.320 0.000 0.448 21 P HA 0.086 4.482 4.420 -0.041 0.000 0.286 21 P C -0.451 176.848 177.300 -0.002 0.000 1.269 21 P CA -0.778 62.294 63.100 -0.047 0.000 0.787 21 P CB 0.916 32.591 31.700 -0.041 0.000 0.920 22 Q N 2.620 122.435 119.800 0.026 0.000 2.515 22 Q HA -0.164 4.228 4.340 0.088 0.000 0.212 22 Q C 0.388 176.425 176.000 0.062 0.000 0.970 22 Q CA 2.068 57.911 55.803 0.067 0.000 0.941 22 Q CB -0.336 28.453 28.738 0.086 0.000 0.998 22 Q HN 0.412 8.695 8.270 0.021 0.000 0.518 23 V N -1.150 118.787 119.914 0.038 0.000 2.594 23 V HA -0.205 3.938 4.120 0.037 0.000 0.253 23 V C 0.075 176.193 176.094 0.040 0.000 1.069 23 V CA 2.289 64.609 62.300 0.034 0.000 1.082 23 V CB 0.032 31.866 31.823 0.018 0.000 0.680 23 V HN -0.249 7.864 8.190 0.023 0.091 0.469 24 L N -8.152 113.098 121.223 0.045 0.000 2.966 24 L HA 0.442 4.811 4.340 0.049 0.000 0.262 24 L C -1.221 175.697 176.870 0.079 0.000 1.165 24 L CA -1.101 53.770 54.840 0.051 0.000 0.978 24 L CB -0.452 41.629 42.059 0.036 0.000 1.337 24 L HN -0.904 7.316 8.230 0.041 0.035 0.563 25 L N -0.157 121.128 121.223 0.103 0.000 2.456 25 L HA -0.049 4.392 4.340 0.168 0.000 0.257 25 L C -0.614 176.358 176.870 0.169 0.000 1.162 25 L CA 0.471 55.409 54.840 0.163 0.000 0.808 25 L CB 1.728 43.912 42.059 0.209 0.000 1.136 25 L HN -0.713 7.429 8.230 0.089 0.142 0.466 26 S N -0.471 115.351 115.700 0.204 0.000 3.200 26 S HA 0.071 4.618 4.470 0.130 0.000 0.209 26 S C -0.521 174.192 174.600 0.188 0.000 0.869 26 S CA 0.318 58.613 58.200 0.160 0.000 0.820 26 S CB 1.138 64.409 63.200 0.119 0.000 0.834 26 S HN -0.005 8.456 8.310 0.251 0.000 0.622 27 S N -3.112 112.707 115.700 0.199 0.000 3.121 27 S HA 0.285 4.902 4.470 0.246 0.000 0.324 27 S C -2.522 172.155 174.600 0.127 0.000 1.192 27 S CA -0.768 57.511 58.200 0.132 0.000 0.937 27 S CB 1.861 65.009 63.200 -0.087 0.000 1.336 27 S HN -0.682 7.750 8.310 0.203 0.000 0.664 28 W N -2.582 118.566 121.300 -0.253 0.000 3.573 28 W HA 0.497 4.945 4.660 -0.563 -0.126 0.306 28 W C -2.618 173.712 176.519 -0.316 0.000 1.227 28 W CA -0.838 56.129 57.345 -0.629 0.000 1.212 28 W CB 2.053 30.530 29.460 -1.638 0.000 1.331 28 W HN -0.017 7.733 8.180 -0.716 0.000 0.524 29 Y N -0.688 119.529 120.300 -0.137 0.000 2.409 29 Y HA 0.480 4.855 4.550 -0.292 0.000 0.343 29 Y C -3.004 172.926 175.900 0.050 0.000 0.973 29 Y CA -2.995 55.030 58.100 -0.126 0.000 1.064 29 Y CB 1.475 39.870 38.460 -0.109 0.000 1.207 29 Y HN 0.710 8.777 8.280 -0.354 0.000 0.452 30 P HA 0.224 4.681 4.420 0.061 0.000 0.282 30 P C -0.662 176.759 177.300 0.202 0.000 1.249 30 P CA -0.723 62.459 63.100 0.135 0.000 0.806 30 P CB 1.124 32.928 31.700 0.175 0.000 0.984 31 T N 1.816 116.447 114.554 0.128 0.000 2.814 31 T HA 0.128 4.637 4.350 0.264 0.000 0.284 31 T C 0.090 174.860 174.700 0.116 0.000 0.998 31 T CA -2.123 60.076 62.100 0.166 0.000 0.935 31 T CB 1.916 70.859 68.868 0.126 0.000 1.167 31 T HN -0.201 8.083 8.240 0.073 0.000 0.545 32 S N 0.145 115.901 115.700 0.093 0.000 2.608 32 S HA -0.016 4.488 4.470 0.056 0.000 0.261 32 S C -0.570 174.061 174.600 0.052 0.000 1.314 32 S CA 0.640 58.876 58.200 0.060 0.000 0.992 32 S CB 0.501 63.727 63.200 0.042 0.000 0.935 32 S HN 0.233 8.603 8.310 0.101 0.000 0.564 33 Q N 0.668 120.491 119.800 0.038 0.000 2.352 33 Q HA 0.027 4.390 4.340 0.038 0.000 0.212 33 Q C 0.165 176.181 176.000 0.026 0.000 0.888 33 Q CA 1.149 56.971 55.803 0.033 0.000 0.934 33 Q CB 0.404 29.158 28.738 0.026 0.000 1.093 33 Q HN 0.306 8.596 8.270 0.033 0.000 0.523 34 L N 0.251 121.488 121.223 0.023 0.000 2.955 34 L HA 0.081 4.430 4.340 0.015 0.000 0.238 34 L C -1.221 175.660 176.870 0.019 0.000 1.359 34 L CA -1.391 53.459 54.840 0.017 0.000 1.214 34 L CB -2.938 39.127 42.059 0.010 0.000 1.600 34 L HN -0.085 8.114 8.230 0.024 0.045 0.442 35 c N -2.647 115.969 118.600 0.026 0.000 2.779 35 c HA 0.319 4.901 4.570 0.021 0.000 0.314 35 c C 1.004 175.111 174.090 0.028 0.000 1.231 35 c CA -2.298 54.047 56.329 0.027 0.000 1.652 35 c CB 2.678 45.209 42.510 0.036 0.000 2.198 35 c HN -0.588 7.555 8.230 0.029 0.105 0.483 36 S N 1.206 116.920 115.700 0.025 0.000 2.423 36 S HA -0.212 4.271 4.470 0.023 0.000 0.231 36 S C -0.747 173.878 174.600 0.041 0.000 1.014 36 S CA 2.314 60.529 58.200 0.026 0.000 0.965 36 S CB 0.097 63.309 63.200 0.020 0.000 0.785 36 S HN 0.528 8.850 8.310 0.020 0.000 0.495 37 K N -3.817 116.616 120.400 0.055 0.000 2.911 37 K HA 0.258 4.630 4.320 0.087 0.000 0.239 37 K C -3.250 173.435 176.600 0.143 0.000 1.371 37 K CA -1.734 54.611 56.287 0.097 0.000 0.872 37 K CB -0.315 32.256 32.500 0.118 0.000 1.322 37 K HN -0.446 7.798 8.250 0.045 0.033 0.527 38 P HA 0.207 4.701 4.420 0.123 0.000 0.284 38 P C -1.323 176.082 177.300 0.175 0.000 1.253 38 P CA -0.529 62.650 63.100 0.130 0.000 0.800 38 P CB 1.078 32.828 31.700 0.083 0.000 0.961 39 G N -0.567 108.378 108.800 0.241 0.000 3.244 39 G HA2 0.572 5.013 3.960 0.331 0.000 0.197 39 G HA3 0.572 4.550 3.960 0.057 0.016 0.197 39 G C -2.088 172.863 174.900 0.085 0.000 1.531 39 G CA -0.395 44.815 45.100 0.183 0.000 0.747 39 G HN -0.236 8.195 8.290 0.235 0.000 0.763 40 V N -1.551 118.409 119.914 0.077 0.000 2.891 40 V HA 0.407 4.529 4.120 -0.148 -0.091 0.304 40 V C -1.851 174.191 176.094 -0.085 0.000 1.171 40 V CA -1.179 61.077 62.300 -0.073 0.000 0.943 40 V CB 3.903 35.672 31.823 -0.091 0.000 1.037 40 V HN 0.690 8.892 8.190 0.186 0.099 0.427 41 I N 5.123 125.421 120.570 -0.453 0.000 2.428 41 I HA 0.332 4.677 4.170 0.084 -0.125 0.296 41 I C -1.349 174.624 176.117 -0.241 0.000 0.985 41 I CA -1.289 59.838 61.300 -0.287 0.000 1.260 41 I CB 2.126 39.860 38.000 -0.445 0.000 1.389 41 I HN 0.326 8.011 8.210 -0.875 0.000 0.484 42 F N 4.958 124.951 119.950 0.072 0.000 2.427 42 F HA 0.300 5.089 4.527 0.245 -0.116 0.346 42 F C -0.488 175.428 175.800 0.193 0.000 1.120 42 F CA -1.122 56.989 58.000 0.185 0.000 1.033 42 F CB 2.052 41.179 39.000 0.212 0.000 1.126 42 F HN 0.912 9.406 8.300 0.468 0.086 0.462 43 L N 5.078 126.489 121.223 0.314 0.000 2.288 43 L HA 0.291 4.778 4.340 0.246 0.000 0.283 43 L C 0.347 177.350 176.870 0.222 0.000 1.072 43 L CA -1.010 53.980 54.840 0.251 0.000 0.862 43 L CB -1.196 40.987 42.059 0.207 0.000 1.245 43 L HN 0.077 8.459 8.230 0.253 0.000 0.432 44 T N 2.162 116.841 114.554 0.209 0.000 2.788 44 T HA -0.231 4.234 4.350 0.191 0.000 0.333 44 T C 0.585 175.359 174.700 0.123 0.000 1.090 44 T CA 0.437 62.636 62.100 0.165 0.000 1.094 44 T CB 0.760 69.704 68.868 0.126 0.000 0.999 44 T HN 0.031 8.399 8.240 0.212 0.000 0.549 45 K N 2.047 122.509 120.400 0.103 0.000 2.020 45 K HA -0.310 4.057 4.320 0.077 0.000 0.212 45 K C 1.421 178.058 176.600 0.062 0.000 1.050 45 K CA 3.036 59.369 56.287 0.077 0.000 0.929 45 K CB 0.039 32.578 32.500 0.065 0.000 0.714 45 K HN 0.512 8.826 8.250 0.107 0.000 0.443 46 R N -3.871 116.664 120.500 0.057 0.000 2.541 46 R HA 0.088 4.455 4.340 0.044 0.000 0.332 46 R C -0.096 176.232 176.300 0.048 0.000 0.951 46 R CA -0.178 55.949 56.100 0.046 0.000 1.136 46 R CB 0.612 30.933 30.300 0.035 0.000 1.449 46 R HN -0.084 8.222 8.270 0.060 0.000 0.531 47 G N 0.317 109.152 108.800 0.058 0.000 2.948 47 G HA2 0.021 4.017 3.960 0.060 0.000 0.174 47 G HA3 0.021 4.007 3.960 0.044 0.000 0.174 47 G C -0.732 174.208 174.900 0.066 0.000 1.839 47 G CA 0.211 45.345 45.100 0.056 0.000 0.908 47 G HN -0.590 7.741 8.290 0.067 0.000 0.419 48 R N -2.932 117.619 120.500 0.085 0.000 2.909 48 R HA 0.228 4.622 4.340 0.091 0.000 0.262 48 R C -2.058 174.325 176.300 0.139 0.000 1.095 48 R CA -1.202 54.956 56.100 0.097 0.000 0.965 48 R CB 2.555 32.903 30.300 0.079 0.000 1.300 48 R HN -0.442 7.883 8.270 0.091 0.000 0.442 49 Q N -1.164 118.727 119.800 0.152 0.000 2.259 49 Q HA 0.581 5.318 4.340 0.241 -0.253 0.246 49 Q C -0.334 175.785 176.000 0.198 0.000 0.920 49 Q CA -0.021 55.905 55.803 0.205 0.000 0.895 49 Q CB 1.155 30.028 28.738 0.224 0.000 1.220 49 Q HN 0.203 8.550 8.270 0.129 0.000 0.439 50 V N 2.661 122.729 119.914 0.257 0.000 2.567 50 V HA 0.183 4.422 4.120 0.197 0.000 0.298 50 V C -0.899 175.389 176.094 0.322 0.000 1.047 50 V CA -1.599 60.858 62.300 0.262 0.000 0.880 50 V CB 2.786 34.768 31.823 0.265 0.000 1.009 50 V HN 0.395 8.745 8.190 0.304 0.023 0.429 51 c N 8.768 127.519 118.600 0.251 0.000 2.629 51 c HA 0.007 4.827 4.570 0.231 -0.111 0.410 51 c C -1.173 173.208 174.090 0.484 0.000 1.339 51 c CA 0.765 57.256 56.329 0.270 0.000 1.810 51 c CB -1.929 40.639 42.510 0.096 0.000 2.549 51 c HN 0.964 9.310 8.230 0.193 0.000 0.589 52 A N 4.968 128.103 122.820 0.525 0.000 2.594 52 A HA 0.435 5.000 4.320 0.409 0.000 0.291 52 A C -3.315 174.180 177.584 -0.147 0.000 1.105 52 A CA -1.054 51.154 52.037 0.284 0.000 0.694 52 A CB 3.465 22.450 19.000 -0.024 0.000 1.291 52 A HN 1.194 9.469 8.150 0.413 0.123 0.410 53 D N 0.209 120.188 120.400 -0.702 0.000 2.381 53 D HA 0.346 4.663 4.640 -0.538 0.000 0.235 53 D C 0.366 176.349 176.300 -0.528 0.000 1.068 53 D CA -1.324 52.229 54.000 -0.745 0.000 0.832 53 D CB 1.525 41.679 40.800 -1.078 0.000 1.101 53 D HN 0.183 8.145 8.370 -0.680 0.000 0.515 54 K N 5.189 125.356 120.400 -0.389 0.000 2.242 54 K HA -0.405 3.659 4.320 -0.427 0.000 0.206 54 K C 0.439 176.832 176.600 -0.345 0.000 1.045 54 K CA 2.880 58.944 56.287 -0.372 0.000 0.930 54 K CB -0.697 31.625 32.500 -0.297 0.000 0.726 54 K HN 0.486 8.547 8.250 -0.316 0.000 0.462 55 S N -1.681 113.829 115.700 -0.317 0.000 2.383 55 S HA -0.176 4.174 4.470 -0.201 0.000 0.229 55 S C 0.682 175.118 174.600 -0.273 0.000 1.030 55 S CA 1.701 59.750 58.200 -0.252 0.000 1.002 55 S CB -0.250 62.817 63.200 -0.222 0.000 0.829 55 S HN -0.288 7.777 8.310 -0.333 0.045 0.467 56 K N -0.524 119.648 120.400 -0.381 0.000 2.251 56 K HA -0.211 3.960 4.320 -0.247 0.000 0.247 56 K C -0.592 175.794 176.600 -0.355 0.000 1.098 56 K CA 1.536 57.588 56.287 -0.393 0.000 0.800 56 K CB 0.377 32.467 32.500 -0.683 0.000 1.086 56 K HN -0.062 7.778 8.250 -0.456 0.137 0.520 57 D N -2.123 118.092 120.400 -0.309 0.000 2.725 57 D HA 0.071 4.611 4.640 -0.166 0.000 0.269 57 D C 2.012 178.202 176.300 -0.182 0.000 1.018 57 D CA 3.114 57.014 54.000 -0.168 0.000 0.956 57 D CB 0.721 41.513 40.800 -0.015 0.000 1.141 57 D HN 0.159 8.357 8.370 -0.286 0.000 0.478 58 W N -0.989 120.236 121.300 -0.124 0.000 2.425 58 W HA -0.024 4.562 4.660 -0.124 0.000 0.277 58 W C 1.137 177.529 176.519 -0.212 0.000 1.231 58 W CA 2.628 59.884 57.345 -0.149 0.000 1.248 58 W CB -0.768 28.603 29.460 -0.149 0.000 1.117 58 W HN -0.012 8.185 8.180 0.027 0.000 0.568 59 V N 1.464 120.637 119.914 -1.235 0.000 2.667 59 V HA -0.399 3.023 4.120 -1.162 0.000 0.252 59 V C 1.958 177.718 176.094 -0.556 0.000 1.065 59 V CA 2.960 64.569 62.300 -1.151 0.000 1.083 59 V CB -0.482 30.529 31.823 -1.353 0.000 0.692 59 V HN -0.256 6.894 8.190 -1.688 0.027 0.468 60 K N -0.236 119.900 120.400 -0.440 0.000 2.044 60 K HA -0.282 3.844 4.320 -0.324 0.000 0.204 60 K C 1.779 178.262 176.600 -0.196 0.000 1.049 60 K CA 3.195 59.306 56.287 -0.293 0.000 0.945 60 K CB -0.276 32.087 32.500 -0.228 0.000 0.724 60 K HN -0.808 7.007 8.250 -0.481 0.146 0.440 61 K N -0.132 120.185 120.400 -0.138 0.000 2.063 61 K HA -0.292 4.000 4.320 -0.046 0.000 0.208 61 K C 2.438 179.019 176.600 -0.031 0.000 1.048 61 K CA 3.296 59.549 56.287 -0.057 0.000 0.928 61 K CB -0.206 32.288 32.500 -0.011 0.000 0.713 61 K HN -0.650 7.508 8.250 -0.153 0.000 0.442 62 L N -1.487 119.706 121.223 -0.049 0.000 2.012 62 L HA -0.464 3.937 4.340 0.103 0.000 0.210 62 L C 2.010 178.923 176.870 0.072 0.000 1.073 62 L CA 3.184 58.054 54.840 0.050 0.000 0.748 62 L CB -0.253 41.790 42.059 -0.027 0.000 0.891 62 L HN -0.434 7.732 8.230 -0.107 0.000 0.431 63 M N -3.357 116.136 119.600 -0.178 0.000 2.108 63 M HA -0.514 3.432 4.480 -0.889 0.000 0.257 63 M C 2.693 179.026 176.300 0.054 0.000 1.071 63 M CA 4.066 59.127 55.300 -0.397 0.000 1.093 63 M CB -0.382 31.863 32.600 -0.590 0.000 1.345 63 M HN -0.666 7.418 8.290 -0.222 0.072 0.403 64 Q N -3.233 116.582 119.800 0.026 0.000 2.269 64 Q HA -0.179 4.222 4.340 0.102 0.000 0.201 64 Q C 1.870 177.939 176.000 0.114 0.000 0.946 64 Q CA 2.190 58.038 55.803 0.075 0.000 0.877 64 Q CB 0.099 28.852 28.738 0.027 0.000 0.963 64 Q HN -0.619 7.523 8.270 -0.037 0.106 0.472 65 Q N -2.242 117.630 119.800 0.120 0.000 2.172 65 Q HA -0.142 4.260 4.340 0.102 0.000 0.200 65 Q C 0.301 176.415 176.000 0.191 0.000 0.964 65 Q CA 2.332 58.215 55.803 0.133 0.000 0.855 65 Q CB 1.440 30.250 28.738 0.118 0.000 0.918 65 Q HN -0.087 8.027 8.270 0.096 0.214 0.444 66 L N -3.147 118.259 121.223 0.305 0.000 2.319 66 L HA 0.537 5.021 4.340 0.240 0.000 0.267 66 L C -1.231 175.899 176.870 0.433 0.000 1.011 66 L CA -3.011 52.049 54.840 0.368 0.000 0.818 66 L CB -0.159 42.210 42.059 0.518 0.000 1.316 66 L HN 0.221 8.530 8.230 0.327 0.117 0.432 67 P HA 0.040 4.540 4.420 0.133 0.000 0.196 67 P C -1.082 176.019 177.300 -0.332 0.000 1.166 67 P CA 0.579 63.704 63.100 0.042 0.000 0.854 67 P CB 0.575 32.255 31.700 -0.034 0.000 0.701 68 V N -4.122 115.445 119.914 -0.578 0.000 2.885 68 V HA 0.010 3.261 4.120 -1.728 -0.168 0.254 68 V C -1.482 174.291 176.094 -0.535 0.000 1.772 68 V CA -0.791 60.877 62.300 -1.053 0.000 0.915 68 V CB 3.227 34.370 31.823 -1.132 0.000 1.342 68 V HN -0.552 7.436 8.190 -0.337 0.000 0.459 69 T N 3.064 117.342 114.554 -0.459 0.000 2.775 69 T HA -0.064 4.178 4.350 -0.179 0.000 0.281 69 T C -0.657 173.933 174.700 -0.183 0.000 0.908 69 T CA 0.350 62.318 62.100 -0.220 0.000 1.123 69 T CB -0.771 68.034 68.868 -0.106 0.000 0.879 69 T HN -0.064 7.821 8.240 -0.593 0.000 0.547 70 A N 7.000 129.729 122.820 -0.151 0.000 2.323 70 A HA 0.327 4.580 4.320 -0.112 0.000 0.305 70 A C -1.341 176.194 177.584 -0.083 0.000 1.275 70 A CA -0.126 51.842 52.037 -0.115 0.000 0.804 70 A CB 1.220 20.151 19.000 -0.113 0.000 1.152 70 A HN 0.177 8.240 8.150 -0.144 0.000 0.487 71 R N 0.000 120.456 120.500 -0.074 0.000 0.000 71 R HA 0.000 4.311 4.340 -0.049 0.000 0.000 71 R CA 0.000 56.066 56.100 -0.057 0.000 0.000 71 R CB 0.000 30.267 30.300 -0.054 0.000 0.000 71 R HN 0.000 8.222 8.270 -0.079 0.000 0.000