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 2ffk_1_B DATA FIRST_RESID 1 DATA SEQUENCE APMGSDPPTA ccFSYTARKL PRNFVVDYYE TSSLcSQPAV VFQTAASAQV DATA SEQUENCE cADPSESWVQ EYVYDLELN 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 A HA 0.000 4.320 4.320 0.001 0.000 0.000 1 A C 0.000 177.585 177.584 0.001 0.000 0.000 1 A CA 0.000 52.038 52.037 0.001 0.000 0.000 1 A CB 0.000 19.000 19.000 0.001 0.000 0.000 2 P HA 0.174 4.595 4.420 0.002 0.000 0.280 2 P C -0.294 177.007 177.300 0.002 0.000 1.300 2 P CA -0.582 62.520 63.100 0.002 0.000 0.785 2 P CB 0.085 31.786 31.700 0.002 0.000 0.874 3 M N 3.448 123.050 119.600 0.003 0.000 2.252 3 M HA -0.051 4.431 4.480 0.004 0.000 0.321 3 M C 0.530 176.833 176.300 0.004 0.000 1.070 3 M CA 0.013 55.316 55.300 0.004 0.000 1.143 3 M CB -0.520 32.083 32.600 0.005 0.000 1.498 3 M HN 0.043 8.335 8.290 0.003 0.000 0.445 4 G N -0.192 108.611 108.800 0.005 0.000 2.744 4 G HA2 -0.089 3.874 3.960 0.004 0.000 0.257 4 G HA3 -0.089 3.875 3.960 0.006 0.000 0.257 4 G C -0.297 174.607 174.900 0.006 0.000 1.244 4 G CA -0.611 44.492 45.100 0.005 0.000 0.916 4 G HN 0.131 8.424 8.290 0.005 0.000 0.564 5 S N -1.145 114.559 115.700 0.006 0.000 2.354 5 S HA -0.097 4.376 4.470 0.005 0.000 0.200 5 S C -0.038 174.566 174.600 0.007 0.000 1.055 5 S CA 1.772 59.976 58.200 0.006 0.000 1.077 5 S CB 0.528 63.731 63.200 0.006 0.000 0.992 5 S HN -0.014 8.299 8.310 0.006 0.000 0.423 6 D N -0.399 120.006 120.400 0.009 0.000 3.220 6 D HA 0.327 4.974 4.640 0.011 0.000 0.309 6 D C -2.183 174.125 176.300 0.013 0.000 1.276 6 D CA -0.746 53.261 54.000 0.011 0.000 0.736 6 D CB 0.890 41.696 40.800 0.010 0.000 1.304 6 D HN -0.125 8.250 8.370 0.008 0.000 0.582 7 P HA 0.314 4.744 4.420 0.016 0.000 0.280 7 P C -2.161 175.153 177.300 0.023 0.000 1.300 7 P CA -0.838 62.272 63.100 0.017 0.000 0.785 7 P CB 0.060 31.769 31.700 0.015 0.000 0.874 8 P HA -0.006 4.434 4.420 0.035 0.000 0.273 8 P C -0.331 176.996 177.300 0.045 0.000 1.248 8 P CA 0.229 63.353 63.100 0.039 0.000 0.817 8 P CB 0.743 32.473 31.700 0.050 0.000 0.995 9 T N -3.606 110.982 114.554 0.057 0.000 2.654 9 T HA 0.147 4.533 4.350 0.061 0.000 0.289 9 T C -1.301 173.457 174.700 0.096 0.000 1.062 9 T CA -1.869 60.269 62.100 0.063 0.000 1.041 9 T CB 1.877 70.773 68.868 0.047 0.000 1.417 9 T HN 0.048 8.324 8.240 0.060 0.000 0.510 10 A N 1.232 124.109 122.820 0.095 0.000 2.347 10 A HA 0.161 4.621 4.320 0.233 0.000 0.287 10 A C -1.004 176.593 177.584 0.023 0.000 1.199 10 A CA -0.090 52.025 52.037 0.130 0.000 0.851 10 A CB 0.185 19.259 19.000 0.124 0.000 1.118 10 A HN 0.194 8.392 8.150 0.079 0.000 0.525 11 c N 1.256 119.770 118.600 -0.144 0.000 2.432 11 c HA 0.157 4.586 4.570 -0.235 0.000 0.334 11 c C -0.275 173.199 174.090 -1.027 0.000 1.155 11 c CA -1.429 54.639 56.329 -0.435 0.000 1.335 11 c CB 1.334 43.613 42.510 -0.386 0.000 1.964 11 c HN 0.251 8.469 8.230 -0.020 0.000 0.444 12 c N 4.043 122.335 118.600 -0.513 0.000 2.155 12 c HA -0.207 4.241 4.570 -0.203 0.000 0.392 12 c C 0.944 174.579 174.090 -0.759 0.000 1.524 12 c CA 1.996 58.071 56.329 -0.424 0.000 1.479 12 c CB -0.979 41.472 42.510 -0.097 0.000 2.559 12 c HN 0.505 8.579 8.230 -0.259 0.000 0.581 13 F N 1.796 121.628 119.950 -0.196 0.000 2.711 13 F HA 0.023 4.458 4.527 -0.152 0.000 0.296 13 F C 0.176 175.771 175.800 -0.342 0.000 1.096 13 F CA 0.518 58.399 58.000 -0.198 0.000 1.280 13 F CB 0.203 39.131 39.000 -0.120 0.000 1.060 13 F HN 0.277 8.638 8.300 0.103 0.000 0.608 14 S N -3.010 112.518 115.700 -0.288 0.000 2.565 14 S HA 0.186 4.244 4.470 -0.687 0.000 0.269 14 S C -1.825 172.431 174.600 -0.574 0.000 1.153 14 S CA -0.550 57.363 58.200 -0.479 0.000 0.835 14 S CB 1.684 64.803 63.200 -0.134 0.000 1.122 14 S HN -0.742 7.472 8.310 -0.160 0.000 0.462 15 Y N -0.247 120.107 120.300 0.090 0.000 2.528 15 Y HA 0.174 4.789 4.550 0.109 0.000 0.335 15 Y C 0.042 176.017 175.900 0.125 0.000 1.093 15 Y CA -1.131 57.033 58.100 0.107 0.000 1.134 15 Y CB 1.575 40.094 38.460 0.100 0.000 1.253 15 Y HN 0.091 8.210 8.280 -0.269 0.000 0.478 16 T N 1.928 116.685 114.554 0.338 0.000 2.897 16 T HA 0.121 4.584 4.350 0.188 0.000 0.294 16 T C 0.588 175.438 174.700 0.251 0.000 1.004 16 T CA -1.159 61.098 62.100 0.262 0.000 1.106 16 T CB 1.098 70.149 68.868 0.305 0.000 0.949 16 T HN 0.219 8.704 8.240 0.408 0.000 0.520 17 A N 6.077 128.994 122.820 0.162 0.000 1.935 17 A HA 0.027 4.439 4.320 0.152 0.000 0.214 17 A C 0.300 177.923 177.584 0.065 0.000 1.178 17 A CA 0.886 52.995 52.037 0.120 0.000 0.640 17 A CB -0.032 19.014 19.000 0.076 0.000 0.825 17 A HN 0.426 8.656 8.150 0.132 0.000 0.447 18 R N 0.450 120.972 120.500 0.037 0.000 2.265 18 R HA 0.013 4.287 4.340 -0.110 0.000 0.314 18 R C -0.778 175.448 176.300 -0.123 0.000 1.053 18 R CA -1.175 54.889 56.100 -0.061 0.000 0.931 18 R CB 0.719 30.988 30.300 -0.052 0.000 1.024 18 R HN -0.362 7.948 8.270 0.067 0.000 0.457 19 K N 4.503 124.672 120.400 -0.386 0.000 2.297 19 K HA 0.050 3.998 4.320 -0.621 0.000 0.286 19 K C -1.305 175.028 176.600 -0.445 0.000 1.053 19 K CA -0.239 55.588 56.287 -0.766 0.000 0.940 19 K CB 0.203 31.662 32.500 -1.734 0.000 1.019 19 K HN 0.247 8.254 8.250 -0.405 0.000 0.475 20 L N 5.655 126.695 121.223 -0.305 0.000 2.261 20 L HA 0.289 4.539 4.340 -0.150 0.000 0.289 20 L C -1.964 174.965 176.870 0.098 0.000 1.059 20 L CA -2.639 52.128 54.840 -0.121 0.000 0.816 20 L CB -0.458 41.558 42.059 -0.072 0.000 1.191 20 L HN 0.232 8.252 8.230 -0.350 0.000 0.431 21 P HA -0.035 4.549 4.420 0.275 0.000 0.268 21 P C 1.355 178.826 177.300 0.286 0.000 1.189 21 P CA -0.072 63.205 63.100 0.294 0.000 0.771 21 P CB 0.723 32.615 31.700 0.320 0.000 0.822 22 R N 3.145 123.670 120.500 0.042 0.000 2.113 22 R HA -0.547 3.704 4.340 -0.150 0.000 0.244 22 R C 1.167 177.419 176.300 -0.081 0.000 1.142 22 R CA 3.793 59.816 56.100 -0.127 0.000 0.953 22 R CB -1.089 29.044 30.300 -0.278 0.000 0.860 22 R HN 0.295 8.563 8.270 -0.003 0.000 0.438 23 N N -0.774 117.818 118.700 -0.180 0.000 2.187 23 N HA -0.222 4.313 4.740 -0.341 0.000 0.194 23 N C 0.563 175.705 175.510 -0.613 0.000 1.002 23 N CA 2.143 54.901 53.050 -0.486 0.000 0.882 23 N CB -0.455 37.545 38.487 -0.811 0.000 1.003 23 N HN 0.071 8.376 8.380 -0.121 0.003 0.443 24 F N -3.796 116.175 119.950 0.036 0.000 2.983 24 F HA 0.232 4.805 4.527 0.077 0.000 0.307 24 F C -1.176 174.695 175.800 0.118 0.000 1.218 24 F CA -0.510 57.535 58.000 0.076 0.000 1.323 24 F CB 0.040 39.089 39.000 0.081 0.000 0.989 24 F HN -0.234 8.017 8.300 0.157 0.143 0.509 25 V N 0.071 120.095 119.914 0.184 0.000 2.675 25 V HA 0.269 4.814 4.120 0.315 -0.237 0.266 25 V C -0.725 175.456 176.094 0.145 0.000 0.974 25 V CA -0.340 62.088 62.300 0.213 0.000 0.890 25 V CB 0.873 32.801 31.823 0.176 0.000 1.055 25 V HN 0.046 8.195 8.190 0.065 0.080 0.477 26 V N -0.659 119.353 119.914 0.163 0.000 3.174 26 V HA 0.126 4.295 4.120 0.082 0.000 0.254 26 V C 0.071 176.269 176.094 0.174 0.000 1.120 26 V CA 0.737 63.111 62.300 0.124 0.000 1.114 26 V CB 0.872 32.753 31.823 0.097 0.000 0.756 26 V HN 0.118 8.426 8.190 0.197 0.000 0.467 27 D N -2.676 117.874 120.400 0.250 0.000 2.768 27 D HA 0.248 5.119 4.640 0.385 0.000 0.327 27 D C -2.355 174.232 176.300 0.479 0.000 1.302 27 D CA -1.004 53.190 54.000 0.323 0.000 0.897 27 D CB 2.510 43.420 40.800 0.183 0.000 1.420 27 D HN -0.804 7.727 8.370 0.268 0.000 0.494 28 Y N -4.807 115.609 120.300 0.192 0.000 2.750 28 Y HA 0.128 4.828 4.550 0.250 0.000 0.335 28 Y C -2.545 173.515 175.900 0.266 0.000 1.252 28 Y CA -1.076 57.163 58.100 0.232 0.000 1.064 28 Y CB 2.495 41.096 38.460 0.235 0.000 1.321 28 Y HN -0.132 8.263 8.280 0.192 0.000 0.451 29 Y N -1.492 118.803 120.300 -0.007 0.000 2.624 29 Y HA 0.307 4.671 4.550 -0.310 0.000 0.334 29 Y C -2.636 173.289 175.900 0.042 0.000 1.155 29 Y CA -0.709 57.323 58.100 -0.114 0.000 1.046 29 Y CB 4.058 42.471 38.460 -0.078 0.000 1.316 29 Y HN 0.911 9.305 8.280 0.379 0.113 0.457 30 E N 3.059 122.723 120.200 -0.893 0.000 2.222 30 E HA 0.337 4.589 4.350 -0.164 0.000 0.272 30 E C 0.622 176.965 176.600 -0.429 0.000 0.982 30 E CA -1.254 54.861 56.400 -0.475 0.000 0.842 30 E CB 2.432 31.900 29.700 -0.386 0.000 1.144 30 E HN 0.092 7.345 8.360 -1.845 0.000 0.397 31 T N 1.963 116.440 114.554 -0.128 0.000 4.341 31 T HA -0.270 4.114 4.350 0.057 0.000 0.204 31 T C -0.478 174.202 174.700 -0.033 0.000 1.078 31 T CA 2.668 64.752 62.100 -0.027 0.000 1.921 31 T CB 0.770 69.619 68.868 -0.032 0.000 1.129 31 T HN 0.129 8.317 8.240 -0.086 0.000 0.308 32 S N 0.431 116.109 115.700 -0.036 0.000 3.888 32 S HA 0.341 4.798 4.470 -0.022 0.000 0.307 32 S C -0.738 173.842 174.600 -0.033 0.000 1.122 32 S CA -0.214 57.974 58.200 -0.021 0.000 1.197 32 S CB 2.371 65.576 63.200 0.009 0.000 1.533 32 S HN 0.243 8.526 8.310 -0.045 0.000 0.696 33 S N -0.001 115.687 115.700 -0.021 0.000 2.590 33 S HA 0.255 4.709 4.470 -0.028 0.000 0.281 33 S C 0.470 175.059 174.600 -0.018 0.000 1.068 33 S CA 0.481 58.668 58.200 -0.022 0.000 1.193 33 S CB 1.038 64.228 63.200 -0.017 0.000 1.040 33 S HN 0.187 8.491 8.310 -0.011 0.000 0.544 34 L N 1.347 122.563 121.223 -0.012 0.000 2.556 34 L HA -0.162 4.175 4.340 -0.005 0.000 0.230 34 L C -0.214 176.646 176.870 -0.016 0.000 1.163 34 L CA 0.914 55.749 54.840 -0.008 0.000 0.819 34 L CB -0.388 41.671 42.059 0.001 0.000 0.939 34 L HN -0.018 8.207 8.230 -0.007 0.000 0.452 35 c N -2.491 116.091 118.600 -0.031 0.000 2.301 35 c HA 0.131 4.680 4.570 -0.036 0.000 0.323 35 c C 0.748 174.813 174.090 -0.041 0.000 1.265 35 c CA -1.655 54.647 56.329 -0.046 0.000 1.503 35 c CB 0.727 43.184 42.510 -0.088 0.000 2.195 35 c HN -0.635 7.470 8.230 -0.032 0.105 0.477 36 S N 5.136 120.818 115.700 -0.030 0.000 3.048 36 S HA -0.076 4.381 4.470 -0.021 0.000 0.254 36 S C -0.579 174.007 174.600 -0.023 0.000 1.084 36 S CA 0.840 59.026 58.200 -0.022 0.000 1.195 36 S CB -0.953 62.239 63.200 -0.013 0.000 0.870 36 S HN 0.606 8.901 8.310 -0.025 0.000 0.483 37 Q N 0.198 119.977 119.800 -0.035 0.000 3.112 37 Q HA 0.278 4.615 4.340 -0.003 0.000 0.300 37 Q C -2.305 173.679 176.000 -0.027 0.000 0.760 37 Q CA -1.569 54.221 55.803 -0.023 0.000 0.979 37 Q CB 0.645 29.364 28.738 -0.033 0.000 1.512 37 Q HN -0.197 7.908 8.270 -0.048 0.135 0.378 38 P HA 0.070 4.462 4.420 -0.045 0.000 0.296 38 P C -1.857 175.453 177.300 0.017 0.000 1.295 38 P CA -0.218 62.867 63.100 -0.024 0.000 0.754 38 P CB 1.328 33.008 31.700 -0.033 0.000 1.311 39 A N -4.930 117.895 122.820 0.009 0.000 2.402 39 A HA 0.289 4.591 4.320 -0.030 0.000 0.295 39 A C -2.216 175.379 177.584 0.017 0.000 1.001 39 A CA 0.292 52.344 52.037 0.024 0.000 0.592 39 A CB 1.720 20.824 19.000 0.173 0.000 1.404 39 A HN -0.490 7.650 8.150 -0.016 0.000 0.493 40 V N -1.376 118.552 119.914 0.024 0.000 2.435 40 V HA 0.178 4.334 4.120 0.059 0.000 0.290 40 V C -1.692 174.487 176.094 0.141 0.000 1.030 40 V CA -0.781 61.562 62.300 0.072 0.000 0.881 40 V CB 2.136 33.994 31.823 0.058 0.000 0.983 40 V HN -0.341 7.842 8.190 -0.010 0.000 0.445 41 V N 4.793 124.806 119.914 0.164 0.000 2.459 41 V HA 0.319 4.613 4.120 0.059 -0.138 0.295 41 V C -0.757 175.489 176.094 0.252 0.000 1.029 41 V CA -2.091 60.288 62.300 0.130 0.000 0.874 41 V CB 1.190 33.073 31.823 0.100 0.000 0.985 41 V HN 0.615 8.896 8.190 0.152 0.000 0.438 42 F N 5.029 125.125 119.950 0.243 0.000 2.508 42 F HA 0.554 5.299 4.527 0.364 0.000 0.325 42 F C -2.007 173.940 175.800 0.244 0.000 1.090 42 F CA -2.977 55.193 58.000 0.284 0.000 0.945 42 F CB 2.005 41.171 39.000 0.276 0.000 1.156 42 F HN 0.220 8.256 8.300 -0.439 0.000 0.463 43 Q N 0.819 120.889 119.800 0.451 0.000 2.185 43 Q HA 0.742 5.377 4.340 0.173 -0.191 0.225 43 Q C 0.667 176.930 176.000 0.438 0.000 0.983 43 Q CA -0.710 55.279 55.803 0.310 0.000 0.950 43 Q CB 2.872 31.746 28.738 0.227 0.000 1.176 43 Q HN 0.497 8.974 8.270 0.518 0.103 0.510 44 T N -4.170 110.572 114.554 0.313 0.000 2.544 44 T HA 0.431 5.086 4.350 0.364 -0.087 0.231 44 T C -0.615 174.220 174.700 0.225 0.000 0.794 44 T CA -1.424 60.872 62.100 0.327 0.000 1.261 44 T CB 1.742 70.827 68.868 0.363 0.000 1.525 44 T HN -0.158 8.217 8.240 0.225 0.000 0.477 45 A N -0.300 122.655 122.820 0.226 0.000 1.977 45 A HA 0.306 4.704 4.320 0.129 0.000 0.197 45 A C -0.001 177.669 177.584 0.143 0.000 1.554 45 A CA 0.949 53.085 52.037 0.165 0.000 1.037 45 A CB 0.706 19.804 19.000 0.164 0.000 1.083 45 A HN 0.341 8.657 8.150 0.277 0.000 0.471 46 A N -1.387 121.532 122.820 0.164 0.000 2.956 46 A HA 0.380 4.758 4.320 0.096 0.000 0.294 46 A C -0.871 176.774 177.584 0.103 0.000 0.993 46 A CA 0.232 52.341 52.037 0.119 0.000 1.032 46 A CB 0.384 19.455 19.000 0.119 0.000 1.129 46 A HN 0.024 8.301 8.150 0.211 0.000 0.505 47 S N -1.545 114.219 115.700 0.105 0.000 5.461 47 S HA 0.365 4.875 4.470 0.067 0.000 0.132 47 S C -0.085 174.553 174.600 0.065 0.000 1.056 47 S CA 0.448 58.700 58.200 0.086 0.000 1.361 47 S CB 1.466 64.734 63.200 0.113 0.000 2.077 47 S HN 0.116 8.495 8.310 0.114 0.000 0.692 48 A N -0.904 121.958 122.820 0.071 0.000 3.550 48 A HA -0.031 4.320 4.320 0.052 0.000 0.098 48 A C -3.307 174.293 177.584 0.027 0.000 1.302 48 A CA 1.067 53.131 52.037 0.044 0.000 1.218 48 A CB -0.203 18.810 19.000 0.021 0.000 0.888 48 A HN -0.084 8.127 8.150 0.102 0.000 0.419 49 Q N -0.865 118.918 119.800 -0.027 0.000 2.377 49 Q HA 0.729 5.167 4.340 -0.140 -0.182 0.279 49 Q C -1.440 174.428 176.000 -0.221 0.000 1.049 49 Q CA -0.711 55.025 55.803 -0.111 0.000 0.825 49 Q CB 3.634 32.346 28.738 -0.044 0.000 1.401 49 Q HN -0.112 8.145 8.270 -0.021 0.000 0.404 50 V N 0.762 120.362 119.914 -0.523 0.000 2.752 50 V HA 0.280 4.274 4.120 -0.208 0.000 0.302 50 V C -1.249 174.541 176.094 -0.506 0.000 1.133 50 V CA -1.496 60.508 62.300 -0.494 0.000 0.919 50 V CB 4.133 35.672 31.823 -0.474 0.000 1.026 50 V HN -0.015 7.741 8.190 -0.725 0.000 0.429 51 c N 7.789 126.333 118.600 -0.093 0.000 2.745 51 c HA -0.039 4.681 4.570 0.078 -0.103 0.387 51 c C -1.104 173.168 174.090 0.303 0.000 1.312 51 c CA 0.580 56.976 56.329 0.112 0.000 2.204 51 c CB 0.226 42.846 42.510 0.184 0.000 2.686 51 c HN 0.695 8.900 8.230 -0.040 0.000 0.705 52 A N 3.090 126.118 122.820 0.347 0.000 2.488 52 A HA 0.335 4.859 4.320 0.341 0.000 0.295 52 A C -2.913 174.563 177.584 -0.179 0.000 1.045 52 A CA -0.597 51.579 52.037 0.232 0.000 0.703 52 A CB 3.260 22.418 19.000 0.263 0.000 1.271 52 A HN 0.129 8.448 8.150 0.282 0.000 0.400 53 D N 2.033 122.082 120.400 -0.586 0.000 2.401 53 D HA 0.014 3.946 4.640 -1.179 0.000 0.254 53 D C -0.007 175.993 176.300 -0.501 0.000 1.192 53 D CA -2.117 51.347 54.000 -0.893 0.000 0.885 53 D CB 0.149 40.414 40.800 -0.891 0.000 1.147 53 D HN 0.287 8.435 8.370 -0.370 0.000 0.478 54 P HA 0.012 4.219 4.420 -0.355 0.000 0.242 54 P C -0.524 176.604 177.300 -0.286 0.000 1.197 54 P CA 0.437 63.353 63.100 -0.306 0.000 0.765 54 P CB 0.283 31.866 31.700 -0.194 0.000 0.936 55 S N -1.926 113.604 115.700 -0.284 0.000 2.515 55 S HA -0.148 4.220 4.470 -0.170 0.000 0.231 55 S C 0.082 174.557 174.600 -0.207 0.000 0.987 55 S CA 1.019 59.095 58.200 -0.207 0.000 0.936 55 S CB 0.116 63.213 63.200 -0.172 0.000 0.766 55 S HN -0.204 7.806 8.310 -0.337 0.097 0.528 56 E N 1.969 121.987 120.200 -0.304 0.000 2.156 56 E HA 0.120 4.381 4.350 -0.148 0.000 0.279 56 E C 0.121 176.467 176.600 -0.422 0.000 0.965 56 E CA -0.654 55.564 56.400 -0.303 0.000 0.789 56 E CB 1.008 30.519 29.700 -0.316 0.000 1.098 56 E HN -0.915 7.158 8.360 -0.389 0.054 0.397 57 S N 6.255 121.826 115.700 -0.216 0.000 2.372 57 S HA -0.372 3.967 4.470 -0.219 0.000 0.227 57 S C 1.425 175.898 174.600 -0.212 0.000 1.044 57 S CA 3.967 62.056 58.200 -0.185 0.000 1.050 57 S CB -0.302 62.857 63.200 -0.069 0.000 0.901 57 S HN 0.818 9.059 8.310 -0.114 0.000 0.447 58 W N -2.059 119.141 121.300 -0.168 0.000 2.364 58 W HA -0.177 4.421 4.660 -0.104 0.000 0.281 58 W C 0.985 177.291 176.519 -0.355 0.000 1.219 58 W CA 2.001 59.206 57.345 -0.233 0.000 1.220 58 W CB -1.088 28.178 29.460 -0.323 0.000 1.127 58 W HN 0.133 8.379 8.180 0.110 0.000 0.556 59 V N 0.781 119.880 119.914 -1.358 0.000 2.453 59 V HA -0.464 2.829 4.120 -1.378 0.000 0.247 59 V C 2.147 177.959 176.094 -0.470 0.000 1.048 59 V CA 3.387 64.955 62.300 -1.220 0.000 1.049 59 V CB -0.877 30.194 31.823 -1.253 0.000 0.672 59 V HN -0.370 6.748 8.190 -1.559 0.137 0.457 60 Q N 0.244 119.814 119.800 -0.382 0.000 2.049 60 Q HA -0.285 3.955 4.340 -0.166 0.000 0.198 60 Q C 1.893 177.784 176.000 -0.183 0.000 0.971 60 Q CA 3.357 59.006 55.803 -0.257 0.000 0.833 60 Q CB -0.277 28.258 28.738 -0.339 0.000 0.896 60 Q HN -0.416 7.471 8.270 -0.462 0.105 0.434 61 E N 0.064 120.184 120.200 -0.134 0.000 2.118 61 E HA -0.318 3.963 4.350 -0.114 0.000 0.195 61 E C 2.481 179.202 176.600 0.202 0.000 0.992 61 E CA 2.923 59.332 56.400 0.014 0.000 0.804 61 E CB -0.207 29.556 29.700 0.106 0.000 0.741 61 E HN 0.042 8.307 8.360 -0.158 0.000 0.458 62 Y N -1.513 118.763 120.300 -0.041 0.000 2.200 62 Y HA -0.296 4.259 4.550 0.008 0.000 0.290 62 Y C 2.654 178.488 175.900 -0.109 0.000 1.137 62 Y CA 2.897 60.979 58.100 -0.030 0.000 1.163 62 Y CB -0.475 37.983 38.460 -0.004 0.000 0.988 62 Y HN -0.398 7.979 8.280 0.332 0.102 0.518 63 V N 0.137 120.068 119.914 0.028 0.000 2.307 63 V HA -0.495 3.312 4.120 -0.522 0.000 0.245 63 V C 1.723 177.814 176.094 -0.005 0.000 1.045 63 V CA 4.110 66.312 62.300 -0.163 0.000 1.024 63 V CB -0.522 31.265 31.823 -0.061 0.000 0.651 63 V HN -0.552 7.584 8.190 0.062 0.092 0.449 64 Y N -1.006 119.234 120.300 -0.099 0.000 2.256 64 Y HA -0.265 4.465 4.550 -0.047 -0.208 0.288 64 Y C 2.789 178.655 175.900 -0.057 0.000 1.155 64 Y CA 1.759 59.825 58.100 -0.057 0.000 1.203 64 Y CB -0.975 37.468 38.460 -0.028 0.000 0.980 64 Y HN 0.266 8.802 8.280 0.427 0.000 0.530 65 D N -0.997 119.455 120.400 0.086 0.000 2.123 65 D HA -0.210 4.444 4.640 0.023 0.000 0.200 65 D C 1.447 177.730 176.300 -0.030 0.000 0.976 65 D CA 2.699 56.700 54.000 0.003 0.000 0.831 65 D CB 0.036 40.799 40.800 -0.062 0.000 0.974 65 D HN -0.472 7.851 8.370 0.103 0.110 0.469 66 L N -2.208 118.970 121.223 -0.075 0.000 2.291 66 L HA -0.196 4.149 4.340 0.009 0.000 0.214 66 L C 2.302 179.203 176.870 0.051 0.000 1.120 66 L CA 2.399 57.218 54.840 -0.035 0.000 0.799 66 L CB -0.139 41.811 42.059 -0.180 0.000 0.925 66 L HN -0.533 7.544 8.230 -0.116 0.083 0.446 67 E N -1.791 118.410 120.200 0.002 0.000 2.152 67 E HA -0.264 4.149 4.350 0.104 0.000 0.192 67 E C 0.602 177.208 176.600 0.009 0.000 0.983 67 E CA 2.169 58.583 56.400 0.022 0.000 0.818 67 E CB 0.288 29.938 29.700 -0.082 0.000 0.758 67 E HN -0.345 7.835 8.360 -0.046 0.153 0.467 68 L N -1.677 119.545 121.223 -0.003 0.000 2.242 68 L HA -0.101 4.236 4.340 -0.005 0.000 0.202 68 L C 0.916 177.793 176.870 0.012 0.000 1.217 68 L CA 0.549 55.388 54.840 -0.001 0.000 1.714 68 L CB -0.815 41.242 42.059 -0.003 0.000 1.482 68 L HN -0.818 7.299 8.230 -0.007 0.109 0.853 69 N N 0.000 118.704 118.700 0.006 0.000 1.763 69 N HA 0.000 4.744 4.740 0.007 0.000 0.220 69 N CA 0.000 53.054 53.050 0.007 0.000 0.885 69 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 69 N HN 0.000 8.381 8.380 0.001 0.000 0.667