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 1zw7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG ATITLEVESS DTIDNVKSKI QAAPGIPPDQ QELIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGGHHHH HH 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 M HA 0.000 4.478 4.480 -0.003 0.000 0.227 1 M C 0.000 176.280 176.300 -0.034 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 Q N 2.972 122.746 119.800 -0.043 0.000 2.313 2 Q HA 0.298 4.569 4.340 -0.116 0.000 0.260 2 Q C -1.687 174.245 176.000 -0.114 0.000 0.972 2 Q CA 0.280 56.020 55.803 -0.105 0.000 0.886 2 Q CB 2.887 31.546 28.738 -0.132 0.000 1.373 2 Q HN 0.130 8.388 8.270 -0.020 0.000 0.416 3 I N -2.456 118.020 120.570 -0.157 0.000 2.957 3 I HA 0.768 4.939 4.170 0.002 0.000 0.310 3 I C -1.707 174.267 176.117 -0.238 0.000 1.063 3 I CA -1.389 59.856 61.300 -0.092 0.000 1.033 3 I CB 2.529 40.526 38.000 -0.005 0.000 1.230 3 I HN -0.082 8.025 8.210 -0.172 0.000 0.447 4 F N 0.613 120.571 119.950 0.012 0.000 2.458 4 F HA 0.340 4.866 4.527 -0.001 0.000 0.336 4 F C -1.044 174.754 175.800 -0.004 0.000 1.114 4 F CA -0.901 57.100 58.000 0.003 0.000 0.987 4 F CB 2.881 41.883 39.000 0.004 0.000 1.130 4 F HN 0.337 8.772 8.300 0.225 0.000 0.458 5 V N 2.195 122.203 119.914 0.157 0.000 2.525 5 V HA 0.363 4.700 4.120 0.062 -0.180 0.299 5 V C -1.432 174.681 176.094 0.031 0.000 1.034 5 V CA -1.064 61.275 62.300 0.064 0.000 0.863 5 V CB 2.544 34.375 31.823 0.013 0.000 0.999 5 V HN 0.106 8.388 8.190 0.153 0.000 0.423 6 K N 8.301 128.678 120.400 -0.037 0.000 2.227 6 K HA 0.237 4.540 4.320 -0.029 0.000 0.280 6 K C -0.603 175.895 176.600 -0.169 0.000 1.041 6 K CA -0.656 55.574 56.287 -0.094 0.000 0.905 6 K CB 1.459 33.886 32.500 -0.123 0.000 1.068 6 K HN -0.229 7.991 8.250 -0.050 0.000 0.470 7 T N 2.687 117.179 114.554 -0.103 0.000 2.867 7 T HA 0.139 4.419 4.350 -0.117 0.000 0.286 7 T C 1.132 175.772 174.700 -0.101 0.000 1.022 7 T CA -1.499 60.542 62.100 -0.098 0.000 0.933 7 T CB 1.294 70.130 68.868 -0.053 0.000 1.280 7 T HN -0.307 7.896 8.240 -0.061 0.000 0.566 8 L N -1.201 119.978 121.223 -0.072 0.000 2.395 8 L HA -0.064 4.237 4.340 -0.064 0.000 0.218 8 L C 0.924 177.772 176.870 -0.036 0.000 1.130 8 L CA 2.040 56.848 54.840 -0.054 0.000 0.826 8 L CB 0.181 42.216 42.059 -0.039 0.000 0.941 8 L HN 0.351 8.544 8.230 -0.062 0.000 0.451 9 T N -5.076 109.458 114.554 -0.033 0.000 3.057 9 T HA -0.065 4.273 4.350 -0.019 0.000 0.254 9 T C 0.670 175.359 174.700 -0.019 0.000 1.094 9 T CA -0.055 62.032 62.100 -0.022 0.000 1.088 9 T CB 0.220 69.077 68.868 -0.017 0.000 0.934 9 T HN -0.429 7.745 8.240 -0.037 0.044 0.497 10 G N 0.743 109.527 108.800 -0.026 0.000 2.195 10 G HA2 -0.314 3.631 3.960 -0.026 0.000 0.224 10 G HA3 -0.314 3.638 3.960 -0.013 0.000 0.224 10 G C -1.050 173.844 174.900 -0.009 0.000 0.990 10 G CA -0.279 44.809 45.100 -0.019 0.000 0.639 10 G HN -0.623 7.496 8.290 -0.037 0.149 0.514 11 A N 2.419 125.235 122.820 -0.007 0.000 2.376 11 A HA 0.186 4.516 4.320 0.016 0.000 0.298 11 A C -0.171 177.427 177.584 0.022 0.000 1.271 11 A CA -0.672 51.370 52.037 0.009 0.000 0.926 11 A CB -0.158 18.845 19.000 0.005 0.000 1.141 11 A HN -0.353 7.720 8.150 -0.014 0.069 0.539 12 T N 3.200 117.788 114.554 0.057 0.000 2.888 12 T HA 0.273 4.928 4.350 0.081 -0.256 0.301 12 T C 0.069 174.827 174.700 0.097 0.000 1.001 12 T CA -0.093 62.075 62.100 0.113 0.000 1.147 12 T CB 0.352 69.363 68.868 0.239 0.000 0.931 12 T HN 0.025 8.299 8.240 0.057 0.000 0.541 13 I N 0.940 121.543 120.570 0.055 0.000 2.530 13 I HA 0.458 4.628 4.170 0.000 0.000 0.297 13 I C -0.788 175.290 176.117 -0.065 0.000 1.011 13 I CA -1.736 59.563 61.300 -0.002 0.000 1.107 13 I CB 2.225 40.217 38.000 -0.014 0.000 1.285 13 I HN 0.467 8.711 8.210 0.057 0.000 0.436 14 T N 3.844 118.330 114.554 -0.114 0.000 2.767 14 T HA 0.415 4.774 4.350 -0.287 -0.181 0.288 14 T C -0.677 173.950 174.700 -0.122 0.000 0.963 14 T CA -1.479 60.502 62.100 -0.198 0.000 1.019 14 T CB 0.438 69.167 68.868 -0.232 0.000 0.923 14 T HN 0.051 8.244 8.240 -0.079 0.000 0.468 15 L N 5.228 126.381 121.223 -0.116 0.000 2.359 15 L HA 0.387 4.690 4.340 -0.062 0.000 0.256 15 L C -1.561 175.271 176.870 -0.063 0.000 1.026 15 L CA -0.393 54.405 54.840 -0.070 0.000 0.828 15 L CB 4.083 46.115 42.059 -0.046 0.000 1.406 15 L HN 0.214 8.356 8.230 -0.147 0.000 0.413 16 E N 1.073 121.248 120.200 -0.041 0.000 2.171 16 E HA 0.382 4.711 4.350 -0.035 0.000 0.271 16 E C -1.286 175.305 176.600 -0.015 0.000 0.916 16 E CA -0.946 55.436 56.400 -0.030 0.000 0.774 16 E CB 1.265 30.949 29.700 -0.027 0.000 1.128 16 E HN 0.080 8.419 8.360 -0.036 0.000 0.403 17 V N -0.442 119.468 119.914 -0.006 0.000 3.170 17 V HA 0.198 4.322 4.120 0.006 0.000 0.309 17 V C -1.397 174.701 176.094 0.007 0.000 1.071 17 V CA -1.954 60.350 62.300 0.006 0.000 1.063 17 V CB 1.406 33.240 31.823 0.019 0.000 1.123 17 V HN 0.267 8.452 8.190 -0.008 0.000 0.464 18 E N 1.302 121.509 120.200 0.012 0.000 2.392 18 E HA 0.155 4.510 4.350 0.009 0.000 0.279 18 E C -0.165 176.445 176.600 0.016 0.000 0.964 18 E CA -0.931 55.476 56.400 0.010 0.000 0.777 18 E CB 2.710 32.414 29.700 0.006 0.000 1.249 18 E HN -0.313 8.056 8.360 0.016 0.000 0.449 19 S N 2.072 117.780 115.700 0.014 0.000 2.382 19 S HA -0.241 4.242 4.470 0.021 0.000 0.228 19 S C 0.950 175.560 174.600 0.016 0.000 1.027 19 S CA 2.953 61.162 58.200 0.016 0.000 0.991 19 S CB -0.009 63.198 63.200 0.012 0.000 0.823 19 S HN 0.453 8.770 8.310 0.011 0.000 0.469 20 S N -2.900 112.808 115.700 0.012 0.000 2.650 20 S HA 0.003 4.480 4.470 0.012 0.000 0.219 20 S C -0.417 174.190 174.600 0.011 0.000 0.960 20 S CA -0.497 57.709 58.200 0.011 0.000 0.925 20 S CB -0.200 63.004 63.200 0.007 0.000 0.775 20 S HN -0.351 7.955 8.310 0.010 0.010 0.525 21 D N 3.560 123.968 120.400 0.014 0.000 2.352 21 D HA 0.031 4.677 4.640 0.009 0.000 0.245 21 D C -1.015 175.295 176.300 0.016 0.000 1.224 21 D CA 0.769 54.776 54.000 0.013 0.000 0.879 21 D CB 0.747 41.555 40.800 0.013 0.000 1.057 21 D HN -0.604 7.559 8.370 0.016 0.216 0.491 22 T N -0.276 114.286 114.554 0.012 0.000 2.948 22 T HA 0.374 4.735 4.350 0.017 0.000 0.285 22 T C 0.726 175.431 174.700 0.007 0.000 1.019 22 T CA -2.737 59.370 62.100 0.012 0.000 1.013 22 T CB 3.215 72.089 68.868 0.011 0.000 1.117 22 T HN -0.457 7.789 8.240 0.009 0.000 0.533 23 I N -0.629 119.943 120.570 0.004 0.000 2.530 23 I HA -0.403 3.765 4.170 -0.003 0.000 0.257 23 I C 1.652 177.768 176.117 -0.001 0.000 1.179 23 I CA 0.938 62.237 61.300 -0.002 0.000 1.440 23 I CB -1.567 36.429 38.000 -0.007 0.000 1.087 23 I HN 0.307 8.521 8.210 0.006 0.000 0.440 24 D N -1.559 118.842 120.400 0.001 0.000 2.149 24 D HA -0.205 4.434 4.640 -0.001 0.000 0.206 24 D C 1.762 178.062 176.300 -0.000 0.000 0.967 24 D CA 4.133 58.133 54.000 0.000 0.000 0.848 24 D CB 0.308 41.108 40.800 0.001 0.000 0.998 24 D HN 0.225 8.553 8.370 0.003 0.043 0.474 25 N N 0.404 119.105 118.700 0.001 0.000 2.104 25 N HA -0.275 4.466 4.740 0.000 0.000 0.190 25 N C 2.123 177.632 175.510 -0.001 0.000 1.024 25 N CA 3.332 56.382 53.050 0.001 0.000 0.853 25 N CB -0.057 38.431 38.487 0.002 0.000 1.008 25 N HN -0.649 7.732 8.380 0.003 0.000 0.424 26 V N -0.382 119.531 119.914 -0.001 0.000 2.392 26 V HA -0.381 3.737 4.120 -0.003 0.000 0.249 26 V C 1.633 177.725 176.094 -0.005 0.000 1.059 26 V CA 3.708 66.007 62.300 -0.003 0.000 1.051 26 V CB -0.341 31.480 31.823 -0.003 0.000 0.658 26 V HN -0.160 8.024 8.190 0.000 0.006 0.455 27 K N -1.084 119.314 120.400 -0.004 0.000 2.062 27 K HA -0.300 4.017 4.320 -0.006 0.000 0.205 27 K C 2.464 179.061 176.600 -0.004 0.000 1.051 27 K CA 3.566 59.850 56.287 -0.005 0.000 0.941 27 K CB -0.082 32.415 32.500 -0.004 0.000 0.719 27 K HN -0.569 7.564 8.250 -0.003 0.115 0.440 28 S N 0.574 116.272 115.700 -0.003 0.000 2.400 28 S HA -0.258 4.210 4.470 -0.003 0.000 0.232 28 S C 1.538 176.136 174.600 -0.004 0.000 1.025 28 S CA 3.549 61.748 58.200 -0.003 0.000 0.993 28 S CB -0.048 63.151 63.200 -0.002 0.000 0.808 28 S HN -0.096 8.140 8.310 -0.002 0.072 0.478 29 K N -0.630 119.767 120.400 -0.004 0.000 2.555 29 K HA -0.154 4.163 4.320 -0.005 0.000 0.193 29 K C 0.513 177.109 176.600 -0.006 0.000 1.032 29 K CA 0.947 57.231 56.287 -0.005 0.000 1.004 29 K CB -0.151 32.345 32.500 -0.006 0.000 0.804 29 K HN -0.631 7.594 8.250 -0.004 0.023 0.496 30 I N -1.466 119.100 120.570 -0.006 0.000 3.812 30 I HA -0.078 4.087 4.170 -0.008 0.000 0.319 30 I C -0.526 175.588 176.117 -0.006 0.000 1.353 30 I CA -0.380 60.916 61.300 -0.007 0.000 1.170 30 I CB -0.909 37.087 38.000 -0.007 0.000 1.057 30 I HN -0.559 7.447 8.210 -0.005 0.200 0.411 31 Q N -0.478 119.318 119.800 -0.005 0.000 2.244 31 Q HA -0.094 4.244 4.340 -0.004 0.000 0.239 31 Q C -0.394 175.603 176.000 -0.005 0.000 0.890 31 Q CA 0.652 56.452 55.803 -0.005 0.000 0.964 31 Q CB -0.377 28.359 28.738 -0.004 0.000 1.076 31 Q HN -0.210 7.945 8.270 -0.005 0.112 0.447 32 A N -1.266 121.550 122.820 -0.006 0.000 2.083 32 A HA 0.115 4.431 4.320 -0.005 0.000 0.209 32 A C -1.184 176.396 177.584 -0.006 0.000 1.969 32 A CA 0.397 52.431 52.037 -0.006 0.000 0.933 32 A CB 0.349 19.345 19.000 -0.007 0.000 1.304 32 A HN 0.080 8.121 8.150 -0.006 0.106 0.621 33 A N 1.397 124.213 122.820 -0.007 0.000 2.322 33 A HA 0.476 4.792 4.320 -0.006 0.000 0.327 33 A C -1.591 175.989 177.584 -0.007 0.000 1.394 33 A CA -2.365 49.668 52.037 -0.007 0.000 0.921 33 A CB -0.282 18.714 19.000 -0.007 0.000 1.153 33 A HN 0.111 8.256 8.150 -0.007 0.000 0.523 34 P HA 0.045 4.462 4.420 -0.006 0.000 0.277 34 P C -0.055 177.240 177.300 -0.007 0.000 1.276 34 P CA -0.445 62.652 63.100 -0.006 0.000 0.788 34 P CB 0.862 32.559 31.700 -0.005 0.000 1.114 35 G N -0.782 108.014 108.800 -0.007 0.000 3.134 35 G HA2 -0.173 3.783 3.960 -0.007 0.000 0.195 35 G HA3 -0.173 3.782 3.960 -0.008 0.000 0.195 35 G C -1.410 173.485 174.900 -0.008 0.000 1.054 35 G CA -0.097 44.998 45.100 -0.008 0.000 0.828 35 G HN 0.458 8.744 8.290 -0.006 0.000 0.462 36 I N -0.432 120.133 120.570 -0.008 0.000 2.647 36 I HA 0.421 4.586 4.170 -0.008 0.000 0.295 36 I C -2.712 173.401 176.117 -0.007 0.000 1.078 36 I CA -3.676 57.619 61.300 -0.008 0.000 1.048 36 I CB 0.689 38.683 38.000 -0.011 0.000 1.239 36 I HN -0.498 7.707 8.210 -0.008 0.000 0.421 37 P HA 0.264 4.681 4.420 -0.004 0.000 0.271 37 P C -0.796 176.501 177.300 -0.005 0.000 1.233 37 P CA -1.378 61.719 63.100 -0.004 0.000 0.764 37 P CB -0.415 31.284 31.700 -0.003 0.000 0.825 38 P HA -0.193 4.223 4.420 -0.007 0.000 0.220 38 P C 1.032 178.329 177.300 -0.005 0.000 1.148 38 P CA 2.152 65.249 63.100 -0.006 0.000 0.803 38 P CB 0.208 31.905 31.700 -0.005 0.000 0.782 39 D N -3.895 116.502 120.400 -0.004 0.000 2.363 39 D HA -0.090 4.548 4.640 -0.004 0.000 0.226 39 D C 0.389 176.687 176.300 -0.003 0.000 1.020 39 D CA 1.525 55.523 54.000 -0.003 0.000 0.892 39 D CB -0.376 40.423 40.800 -0.002 0.000 0.900 39 D HN 0.125 8.455 8.370 -0.003 0.038 0.531 40 Q N -2.172 117.626 119.800 -0.004 0.000 2.280 40 Q HA 0.046 4.385 4.340 -0.002 0.000 0.201 40 Q C -1.330 174.666 176.000 -0.006 0.000 0.890 40 Q CA -0.459 55.342 55.803 -0.004 0.000 0.947 40 Q CB 0.859 29.595 28.738 -0.003 0.000 1.081 40 Q HN -0.425 7.643 8.270 -0.005 0.199 0.502 41 Q N -1.099 118.697 119.800 -0.007 0.000 2.307 41 Q HA 0.126 4.459 4.340 -0.012 0.000 0.262 41 Q C -0.905 175.090 176.000 -0.009 0.000 0.961 41 Q CA -0.131 55.666 55.803 -0.010 0.000 0.882 41 Q CB 1.868 30.599 28.738 -0.012 0.000 1.264 41 Q HN -0.882 7.312 8.270 -0.007 0.073 0.446 42 E N 3.465 123.659 120.200 -0.009 0.000 2.412 42 E HA 0.244 4.588 4.350 -0.010 0.000 0.279 42 E C -2.153 174.446 176.600 -0.003 0.000 0.984 42 E CA -1.119 55.277 56.400 -0.007 0.000 0.788 42 E CB 4.230 33.927 29.700 -0.004 0.000 1.277 42 E HN 0.071 8.425 8.360 -0.010 0.000 0.455 43 L N 1.041 122.261 121.223 -0.004 0.000 2.312 43 L HA 0.230 4.691 4.340 0.019 -0.110 0.281 43 L C -0.670 176.221 176.870 0.036 0.000 1.070 43 L CA 0.429 55.278 54.840 0.014 0.000 0.805 43 L CB 1.347 43.410 42.059 0.006 0.000 1.174 43 L HN 0.375 8.596 8.230 -0.015 0.000 0.434 44 I N 0.257 120.874 120.570 0.079 0.000 2.607 44 I HA 0.118 4.351 4.170 0.105 0.000 0.290 44 I C -1.682 174.522 176.117 0.146 0.000 1.129 44 I CA -0.230 61.136 61.300 0.109 0.000 1.042 44 I CB 3.454 41.504 38.000 0.083 0.000 1.242 44 I HN 0.409 8.667 8.210 0.080 0.000 0.421 45 F N 6.476 126.431 119.950 0.008 0.000 2.757 45 F HA -0.032 4.506 4.527 0.018 0.000 0.292 45 F C 0.868 176.656 175.800 -0.019 0.000 1.204 45 F CA -0.144 57.860 58.000 0.007 0.000 1.417 45 F CB 0.324 39.334 39.000 0.018 0.000 1.001 45 F HN 0.714 9.097 8.300 0.303 0.098 0.508 46 A N 0.230 123.072 122.820 0.036 0.000 1.282 46 A HA -0.506 3.809 4.320 -0.009 0.000 0.226 46 A C 0.946 178.559 177.584 0.049 0.000 0.465 46 A CA 1.663 53.697 52.037 -0.005 0.000 1.095 46 A CB -1.870 17.074 19.000 -0.093 0.000 1.470 46 A HN 0.031 8.106 8.150 0.048 0.105 0.723 47 G N -2.952 105.901 108.800 0.088 0.000 3.159 47 G HA2 0.034 4.028 3.960 0.056 0.000 0.232 47 G HA3 0.034 4.038 3.960 0.073 0.000 0.232 47 G C -1.597 173.362 174.900 0.098 0.000 1.116 47 G CA -0.178 44.970 45.100 0.080 0.000 0.767 47 G HN 0.400 8.702 8.290 0.121 0.061 0.547 48 K N 1.232 121.726 120.400 0.158 0.000 2.483 48 K HA 0.237 4.600 4.320 0.071 0.000 0.256 48 K C -1.689 174.978 176.600 0.111 0.000 0.961 48 K CA -1.069 55.289 56.287 0.119 0.000 0.873 48 K CB 1.286 33.834 32.500 0.080 0.000 1.107 48 K HN -0.912 7.276 8.250 0.227 0.198 0.432 49 Q N 5.223 125.054 119.800 0.053 0.000 2.267 49 Q HA -0.038 4.329 4.340 0.044 0.000 0.255 49 Q C -0.400 175.582 176.000 -0.029 0.000 0.923 49 Q CA 0.008 55.827 55.803 0.026 0.000 0.925 49 Q CB 0.953 29.703 28.738 0.020 0.000 1.195 49 Q HN 0.426 8.722 8.270 0.044 0.000 0.417 50 L N 5.890 127.070 121.223 -0.071 0.000 2.456 50 L HA 0.175 4.362 4.340 -0.256 0.000 0.257 50 L C 0.327 177.140 176.870 -0.094 0.000 1.162 50 L CA -0.459 54.276 54.840 -0.174 0.000 0.808 50 L CB 0.864 42.779 42.059 -0.240 0.000 1.136 50 L HN -0.086 8.123 8.230 -0.035 0.000 0.466 51 E N 0.202 120.346 120.200 -0.093 0.000 2.175 51 E HA 0.049 4.384 4.350 -0.025 0.000 0.278 51 E C 0.354 176.935 176.600 -0.031 0.000 0.969 51 E CA -0.749 55.630 56.400 -0.035 0.000 0.796 51 E CB 1.723 31.422 29.700 -0.003 0.000 1.104 51 E HN 0.232 8.505 8.360 -0.145 0.000 0.395 52 D N 4.740 125.128 120.400 -0.018 0.000 2.178 52 D HA -0.213 4.416 4.640 -0.018 0.000 0.201 52 D C 0.848 177.145 176.300 -0.004 0.000 0.980 52 D CA 2.964 56.957 54.000 -0.013 0.000 0.842 52 D CB 0.080 40.875 40.800 -0.008 0.000 0.948 52 D HN 0.547 8.908 8.370 -0.015 0.000 0.472 53 G N -4.875 103.926 108.800 0.001 0.000 3.124 53 G HA2 -0.059 3.906 3.960 0.007 0.000 0.212 53 G HA3 -0.059 3.907 3.960 0.010 0.000 0.212 53 G C -0.335 174.576 174.900 0.018 0.000 1.181 53 G CA -0.390 44.715 45.100 0.009 0.000 0.803 53 G HN -0.214 8.053 8.290 0.000 0.023 0.529 54 R N 0.008 120.519 120.500 0.019 0.000 2.457 54 R HA 0.297 4.668 4.340 0.052 0.000 0.284 54 R C -0.873 175.453 176.300 0.042 0.000 1.024 54 R CA -0.751 55.375 56.100 0.043 0.000 1.025 54 R CB 2.314 32.648 30.300 0.058 0.000 1.063 54 R HN -0.531 7.546 8.270 0.005 0.196 0.493 55 T N -2.701 111.888 114.554 0.058 0.000 2.912 55 T HA 0.184 4.556 4.350 0.037 0.000 0.280 55 T C 0.138 174.881 174.700 0.072 0.000 0.989 55 T CA -1.677 60.453 62.100 0.050 0.000 0.995 55 T CB 2.362 71.253 68.868 0.039 0.000 1.077 55 T HN -0.030 8.251 8.240 0.069 0.000 0.531 56 L N 1.048 122.306 121.223 0.058 0.000 1.989 56 L HA -0.298 4.094 4.340 0.086 0.000 0.211 56 L C 2.101 179.017 176.870 0.077 0.000 1.071 56 L CA 3.704 58.586 54.840 0.070 0.000 0.749 56 L CB 0.136 42.224 42.059 0.047 0.000 0.890 56 L HN 0.317 8.572 8.230 0.042 0.000 0.431 57 S N -1.216 114.515 115.700 0.050 0.000 2.420 57 S HA -0.378 4.111 4.470 0.030 0.000 0.237 57 S C 1.866 176.486 174.600 0.033 0.000 1.023 57 S CA 3.458 61.679 58.200 0.034 0.000 0.991 57 S CB -0.434 62.779 63.200 0.021 0.000 0.792 57 S HN -0.117 8.218 8.310 0.041 0.000 0.488 58 D N -0.383 120.053 120.400 0.059 0.000 2.264 58 D HA -0.146 4.502 4.640 0.013 0.000 0.208 58 D C 0.226 176.563 176.300 0.062 0.000 0.966 58 D CA 2.616 56.652 54.000 0.061 0.000 0.864 58 D CB 0.355 41.216 40.800 0.102 0.000 0.933 58 D HN 0.121 8.394 8.370 0.068 0.138 0.499 59 Y N -3.739 116.560 120.300 -0.003 0.000 2.742 59 Y HA 0.110 4.649 4.550 -0.019 0.000 0.248 59 Y C -1.794 174.111 175.900 0.009 0.000 1.132 59 Y CA -0.891 57.206 58.100 -0.005 0.000 1.142 59 Y CB 1.437 39.897 38.460 -0.001 0.000 1.222 59 Y HN -0.425 7.796 8.280 0.182 0.168 0.575 60 N N 1.609 120.361 118.700 0.086 0.000 2.482 60 N HA 0.027 4.825 4.740 0.098 0.000 0.242 60 N C 0.198 175.727 175.510 0.032 0.000 1.100 60 N CA -0.437 52.653 53.050 0.067 0.000 0.946 60 N CB -0.334 38.180 38.487 0.045 0.000 1.227 60 N HN -0.724 7.583 8.380 0.050 0.103 0.508 61 I N 0.867 121.469 120.570 0.053 0.000 3.502 61 I HA 0.201 4.372 4.170 0.001 0.000 0.302 61 I C -0.336 175.805 176.117 0.039 0.000 1.170 61 I CA -1.526 59.794 61.300 0.033 0.000 0.953 61 I CB 0.680 38.712 38.000 0.054 0.000 1.475 61 I HN -0.495 7.771 8.210 0.093 0.000 0.657 62 Q N 1.335 121.156 119.800 0.035 0.000 2.288 62 Q HA 0.052 4.409 4.340 0.028 0.000 0.254 62 Q C -0.187 175.842 176.000 0.048 0.000 0.932 62 Q CA -0.148 55.675 55.803 0.034 0.000 0.902 62 Q CB 0.528 29.282 28.738 0.026 0.000 1.203 62 Q HN 0.019 8.306 8.270 0.030 0.000 0.415 63 K N 3.374 123.799 120.400 0.043 0.000 2.570 63 K HA -0.290 4.061 4.320 0.051 0.000 0.274 63 K C -0.412 176.226 176.600 0.062 0.000 0.967 63 K CA 0.777 57.093 56.287 0.049 0.000 0.963 63 K CB -0.040 32.482 32.500 0.037 0.000 0.883 63 K HN 0.304 8.574 8.250 0.034 0.000 0.519 64 E N -0.320 119.926 120.200 0.077 0.000 2.807 64 E HA -0.373 4.049 4.350 0.120 0.000 0.169 64 E C -1.848 174.812 176.600 0.100 0.000 1.548 64 E CA 0.975 57.432 56.400 0.094 0.000 0.697 64 E CB -1.020 28.725 29.700 0.075 0.000 1.106 64 E HN 0.453 8.857 8.360 0.074 0.000 0.382 65 S N 1.367 117.139 115.700 0.120 0.000 2.649 65 S HA 0.161 4.705 4.470 0.123 0.000 0.274 65 S C -1.390 173.291 174.600 0.135 0.000 1.176 65 S CA -0.603 57.676 58.200 0.132 0.000 0.988 65 S CB 1.716 65.006 63.200 0.151 0.000 1.071 65 S HN -0.131 8.258 8.310 0.131 0.000 0.478 66 T N 2.626 117.242 114.554 0.104 0.000 2.916 66 T HA -0.113 4.311 4.350 0.123 0.000 0.303 66 T C -0.365 174.358 174.700 0.039 0.000 1.025 66 T CA 0.192 62.336 62.100 0.074 0.000 1.142 66 T CB 0.566 69.443 68.868 0.015 0.000 0.947 66 T HN 0.019 8.314 8.240 0.091 0.000 0.544 67 L N 4.772 126.033 121.223 0.063 0.000 2.346 67 L HA 0.348 4.696 4.340 0.014 0.000 0.276 67 L C -1.463 175.433 176.870 0.043 0.000 1.006 67 L CA -0.569 54.297 54.840 0.044 0.000 0.817 67 L CB 3.045 45.146 42.059 0.071 0.000 1.272 67 L HN -0.121 8.168 8.230 0.099 0.000 0.421 68 H N 3.421 122.418 119.070 -0.122 0.000 2.589 68 H HA 0.282 4.794 4.556 -0.074 0.000 0.335 68 H C -2.142 173.154 175.328 -0.054 0.000 1.019 68 H CA -0.742 55.243 56.048 -0.104 0.000 1.213 68 H CB 2.722 32.382 29.762 -0.171 0.000 1.472 68 H HN 0.300 8.587 8.280 0.012 0.000 0.508 69 L N 7.392 128.503 121.223 -0.187 0.000 2.349 69 L HA 0.436 4.883 4.340 -0.030 -0.125 0.278 69 L C -2.084 174.714 176.870 -0.119 0.000 0.996 69 L CA -0.503 54.279 54.840 -0.097 0.000 0.825 69 L CB 2.518 44.532 42.059 -0.076 0.000 1.243 69 L HN -0.271 7.737 8.230 -0.370 0.000 0.412 70 V N 4.090 123.983 119.914 -0.036 0.000 2.769 70 V HA 0.290 4.380 4.120 -0.051 0.000 0.312 70 V C -1.533 174.554 176.094 -0.012 0.000 1.058 70 V CA -1.955 60.333 62.300 -0.019 0.000 0.952 70 V CB 2.399 34.244 31.823 0.036 0.000 1.019 70 V HN -0.226 7.961 8.190 -0.004 0.000 0.445 71 L N 3.409 124.624 121.223 -0.012 0.000 2.445 71 L HA 0.298 4.634 4.340 -0.006 0.000 0.252 71 L C -0.587 176.283 176.870 -0.000 0.000 1.105 71 L CA -1.098 53.736 54.840 -0.008 0.000 0.943 71 L CB 0.217 42.267 42.059 -0.016 0.000 1.277 71 L HN 0.134 8.355 8.230 -0.014 0.000 0.465 72 R N 2.237 122.741 120.500 0.007 0.000 2.531 72 R HA 0.041 4.389 4.340 0.013 0.000 0.273 72 R C -0.938 175.370 176.300 0.013 0.000 1.070 72 R CA -0.800 55.307 56.100 0.013 0.000 1.112 72 R CB 0.855 31.166 30.300 0.020 0.000 1.049 72 R HN -0.081 8.194 8.270 0.008 0.000 0.508 73 L N 0.652 121.886 121.223 0.019 0.000 2.312 73 L HA 0.115 4.465 4.340 0.016 0.000 0.281 73 L C 0.586 177.478 176.870 0.037 0.000 1.070 73 L CA 0.727 55.581 54.840 0.024 0.000 0.805 73 L CB 0.795 42.868 42.059 0.023 0.000 1.174 73 L HN 0.206 8.449 8.230 0.021 0.000 0.434 74 R N 2.939 123.458 120.500 0.031 0.000 2.518 74 R HA 0.097 4.459 4.340 0.036 0.000 0.419 74 R C 1.074 177.387 176.300 0.020 0.000 0.902 74 R CA -0.009 56.106 56.100 0.025 0.000 1.146 74 R CB 0.748 31.053 30.300 0.009 0.000 1.652 74 R HN 0.573 8.858 8.270 0.024 0.000 0.555 75 G N 1.265 110.083 108.800 0.031 0.000 3.397 75 G HA2 0.023 3.993 3.960 0.016 0.000 0.248 75 G HA3 0.023 4.000 3.960 0.028 0.000 0.248 75 G C -0.554 174.370 174.900 0.041 0.000 1.284 75 G CA -0.542 44.574 45.100 0.028 0.000 1.570 75 G HN -0.069 8.243 8.290 0.036 0.000 0.587 76 G N -0.851 107.970 108.800 0.035 0.000 2.692 76 G HA2 -0.249 3.703 3.960 -0.013 0.000 0.686 76 G HA3 -0.249 3.738 3.960 0.046 0.000 0.686 76 G C -1.213 173.765 174.900 0.130 0.000 1.243 76 G CA -0.979 44.145 45.100 0.041 0.000 0.782 76 G HN -0.615 7.563 8.290 0.018 0.124 0.625 77 H N 0.644 119.710 119.070 -0.007 0.000 2.707 77 H HA 0.076 4.623 4.556 -0.016 0.000 0.359 77 H C 0.616 175.922 175.328 -0.037 0.000 1.113 77 H CA -0.769 55.245 56.048 -0.058 0.000 1.422 77 H CB 0.800 30.474 29.762 -0.147 0.000 1.443 77 H HN -0.015 8.309 8.280 0.073 0.000 0.591 78 H N 2.720 121.791 119.070 0.001 0.000 2.467 78 H HA 0.225 4.801 4.556 0.034 0.000 0.331 78 H C -0.487 174.803 175.328 -0.064 0.000 1.120 78 H CA -0.867 55.164 56.048 -0.029 0.000 1.270 78 H CB 1.074 30.792 29.762 -0.072 0.000 1.466 78 H HN 0.059 8.127 8.280 -0.353 0.000 0.504 79 H N 1.595 120.702 119.070 0.063 0.000 2.690 79 H HA -0.011 4.554 4.556 0.015 0.000 0.314 79 H C -0.023 175.403 175.328 0.163 0.000 1.069 79 H CA -0.585 55.511 56.048 0.080 0.000 1.436 79 H CB 0.562 30.407 29.762 0.138 0.000 1.462 79 H HN 0.163 8.609 8.280 0.276 0.000 0.511 80 H N 7.279 126.487 119.070 0.231 0.000 3.015 80 H HA 0.056 4.768 4.556 0.260 0.000 0.268 80 H C -0.318 175.197 175.328 0.311 0.000 1.113 80 H CA -0.291 55.901 56.048 0.241 0.000 1.479 80 H CB -0.121 29.728 29.762 0.144 0.000 1.493 80 H HN 0.409 8.828 8.280 0.232 0.000 0.486 81 H N 4.855 124.127 119.070 0.338 0.000 2.944 81 H HA 0.044 4.720 4.556 0.199 0.000 0.278 81 H C -0.291 175.170 175.328 0.221 0.000 1.083 81 H CA 0.068 56.250 56.048 0.224 0.000 1.479 81 H CB -0.057 29.789 29.762 0.140 0.000 1.486 81 H HN 0.302 8.902 8.280 0.533 0.000 0.493 82 H N 0.000 119.071 119.070 0.001 0.000 2.539 82 H HA 0.000 4.563 4.556 0.012 0.000 0.296 82 H CA 0.000 56.039 56.048 -0.015 0.000 1.023 82 H CB 0.000 29.734 29.762 -0.047 0.000 1.292 82 H HN 0.000 8.335 8.280 0.092 0.000 0.496