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 2z33_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAVEEVIEMQ GLSLDPTSHR VMAGEEPLEM GPTEFKLLHF FMTHPERVYS DATA SEQUENCE REQLLNHVWG TNVYVEDRTV DVHIRRLRKA LEPGGHDRMV QTVRGTGYRF DATA SEQUENCE STRF 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 4.485 4.480 0.008 0.000 0.227 1 M C 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 A N 0.532 123.358 122.820 0.011 0.000 2.259 2 A HA 0.270 4.600 4.320 0.017 0.000 0.213 2 A C 0.395 177.987 177.584 0.013 0.000 1.209 2 A CA -0.013 52.032 52.037 0.014 0.000 0.910 2 A CB 0.853 19.860 19.000 0.012 0.000 0.946 2 A HN 0.112 8.267 8.150 0.008 0.000 0.497 3 V N 1.448 121.367 119.914 0.008 0.000 2.673 3 V HA -0.115 4.008 4.120 0.004 0.000 0.303 3 V C -1.000 175.101 176.094 0.010 0.000 1.046 3 V CA 0.929 63.233 62.300 0.005 0.000 1.126 3 V CB 0.654 32.477 31.823 -0.000 0.000 0.934 3 V HN -0.365 7.829 8.190 0.007 0.000 0.487 4 E N 9.302 129.509 120.200 0.011 0.000 2.374 4 E HA 0.008 4.374 4.350 0.028 0.000 0.260 4 E C -1.019 175.588 176.600 0.012 0.000 1.101 4 E CA -0.054 56.357 56.400 0.019 0.000 0.907 4 E CB 0.783 30.497 29.700 0.024 0.000 1.014 4 E HN 0.312 8.675 8.360 0.005 0.000 0.427 5 E N 2.398 122.608 120.200 0.018 0.000 2.263 5 E HA 0.224 4.579 4.350 0.008 0.000 0.268 5 E C -0.297 176.312 176.600 0.015 0.000 0.884 5 E CA -1.001 55.407 56.400 0.013 0.000 0.766 5 E CB 2.194 31.902 29.700 0.014 0.000 1.196 5 E HN 0.112 8.488 8.360 0.027 0.000 0.416 6 V N 6.236 126.157 119.914 0.011 0.000 2.923 6 V HA -0.373 3.924 4.120 0.012 -0.170 0.286 6 V C -0.440 175.661 176.094 0.012 0.000 1.376 6 V CA 1.157 63.463 62.300 0.011 0.000 1.423 6 V CB 0.664 32.493 31.823 0.011 0.000 0.865 6 V HN 0.293 8.488 8.190 0.009 0.000 0.514 7 I N 8.378 128.953 120.570 0.009 0.000 2.339 7 I HA 0.208 4.386 4.170 0.014 0.000 0.290 7 I C -1.952 174.171 176.117 0.010 0.000 0.994 7 I CA -0.538 60.769 61.300 0.011 0.000 1.191 7 I CB 1.146 39.154 38.000 0.013 0.000 1.343 7 I HN 0.803 8.906 8.210 0.003 0.109 0.458 8 E N 9.477 129.686 120.200 0.015 0.000 2.216 8 E HA 0.790 5.348 4.350 0.008 -0.204 0.260 8 E C -1.280 175.336 176.600 0.027 0.000 0.880 8 E CA -1.427 54.982 56.400 0.015 0.000 0.765 8 E CB 2.538 32.245 29.700 0.012 0.000 1.174 8 E HN 0.301 8.671 8.360 0.017 0.000 0.417 9 M N 3.195 122.816 119.600 0.036 0.000 2.322 9 M HA 0.388 4.895 4.480 0.046 0.000 0.286 9 M C -0.427 175.915 176.300 0.071 0.000 1.111 9 M CA 0.181 55.514 55.300 0.055 0.000 0.941 9 M CB 3.349 35.996 32.600 0.079 0.000 1.671 9 M HN 0.890 9.195 8.290 0.026 0.000 0.470 10 Q N 2.333 122.178 119.800 0.075 0.000 2.435 10 Q HA -0.372 4.016 4.340 0.079 0.000 0.312 10 Q C 0.600 176.728 176.000 0.214 0.000 1.333 10 Q CA 1.102 56.972 55.803 0.111 0.000 0.883 10 Q CB -1.885 26.910 28.738 0.095 0.000 1.170 10 Q HN 1.074 9.378 8.270 0.055 0.000 0.443 11 G N -6.722 102.157 108.800 0.132 0.000 2.162 11 G HA2 -0.396 3.611 3.960 0.079 0.000 0.260 11 G HA3 -0.396 3.700 3.960 0.226 0.000 0.260 11 G C -2.210 172.687 174.900 -0.004 0.000 0.976 11 G CA 0.650 45.830 45.100 0.132 0.000 0.655 11 G HN 0.233 8.572 8.290 0.081 0.000 0.533 12 L N 0.777 121.930 121.223 -0.117 0.000 2.333 12 L HA 0.717 5.009 4.340 -0.321 -0.145 0.280 12 L C -2.540 174.272 176.870 -0.096 0.000 1.004 12 L CA -1.320 53.357 54.840 -0.273 0.000 0.820 12 L CB 3.417 45.212 42.059 -0.440 0.000 1.247 12 L HN -0.406 7.641 8.230 -0.015 0.174 0.416 13 S N 5.671 121.328 115.700 -0.071 0.000 2.519 13 S HA 0.917 5.587 4.470 -0.018 -0.211 0.309 13 S C -2.013 172.579 174.600 -0.015 0.000 1.100 13 S CA -1.797 56.387 58.200 -0.026 0.000 1.059 13 S CB 2.516 65.711 63.200 -0.008 0.000 1.008 13 S HN 1.113 9.262 8.310 -0.086 0.109 0.478 14 L N 4.703 125.919 121.223 -0.011 0.000 2.381 14 L HA 0.761 5.323 4.340 0.051 -0.192 0.274 14 L C -2.779 174.110 176.870 0.032 0.000 0.988 14 L CA -1.297 53.543 54.840 0.000 0.000 0.824 14 L CB 4.046 46.038 42.059 -0.112 0.000 1.263 14 L HN 1.063 9.285 8.230 -0.012 0.000 0.410 15 D N 7.981 128.445 120.400 0.107 0.000 2.392 15 D HA 0.461 5.126 4.640 0.041 0.000 0.228 15 D C -1.670 174.724 176.300 0.157 0.000 1.074 15 D CA -3.128 50.923 54.000 0.084 0.000 0.838 15 D CB 2.764 43.595 40.800 0.051 0.000 1.067 15 D HN 0.495 8.965 8.370 0.166 0.000 0.511 16 P HA -0.028 4.579 4.420 0.312 0.000 0.221 16 P C -0.317 177.034 177.300 0.085 0.000 1.150 16 P CA 1.465 64.625 63.100 0.101 0.000 0.800 16 P CB 0.568 32.212 31.700 -0.092 0.000 0.787 17 T N -3.500 111.052 114.554 -0.002 0.000 2.770 17 T HA -0.177 4.119 4.350 -0.091 0.000 0.263 17 T C 1.187 175.755 174.700 -0.219 0.000 1.039 17 T CA 2.728 64.776 62.100 -0.088 0.000 1.142 17 T CB -0.112 68.717 68.868 -0.066 0.000 0.868 17 T HN -0.681 7.643 8.240 0.006 -0.081 0.435 18 S N -0.692 114.917 115.700 -0.152 0.000 2.558 18 S HA -0.032 4.286 4.470 -0.254 0.000 0.217 18 S C -0.111 174.356 174.600 -0.221 0.000 0.975 18 S CA 0.559 58.642 58.200 -0.194 0.000 0.912 18 S CB 0.607 63.755 63.200 -0.086 0.000 0.776 18 S HN -0.286 8.374 8.310 -0.064 -0.389 0.526 19 H N -2.131 116.778 119.070 -0.269 0.000 2.826 19 H HA -0.323 3.571 4.556 -1.104 0.000 0.306 19 H C -1.912 173.200 175.328 -0.359 0.000 1.235 19 H CA 1.032 56.680 56.048 -0.667 0.000 1.150 19 H CB -2.480 26.831 29.762 -0.751 0.000 1.409 19 H HN -0.495 7.697 8.280 -0.061 0.052 0.420 20 R N -0.965 119.598 120.500 0.104 0.000 2.439 20 R HA 0.341 4.734 4.340 0.089 0.000 0.310 20 R C -2.468 173.958 176.300 0.211 0.000 0.955 20 R CA -1.510 54.665 56.100 0.125 0.000 0.853 20 R CB 2.193 32.522 30.300 0.048 0.000 1.171 20 R HN -0.702 7.658 8.270 0.151 0.000 0.449 21 V N 7.384 127.412 119.914 0.189 0.000 2.417 21 V HA 0.697 5.041 4.120 0.093 -0.169 0.291 21 V C -1.190 174.937 176.094 0.054 0.000 1.024 21 V CA -0.578 61.794 62.300 0.119 0.000 0.861 21 V CB 1.692 33.585 31.823 0.116 0.000 0.985 21 V HN 0.607 8.893 8.190 0.162 0.000 0.436 22 M N 5.746 125.355 119.600 0.015 0.000 2.501 22 M HA 0.555 5.155 4.480 0.011 -0.113 0.293 22 M C -2.423 173.853 176.300 -0.041 0.000 1.192 22 M CA -0.980 54.320 55.300 0.000 0.000 0.886 22 M CB 4.994 37.599 32.600 0.008 0.000 1.710 22 M HN 1.081 9.266 8.290 0.002 0.106 0.457 23 A N 0.396 123.198 122.820 -0.030 0.000 2.319 23 A HA 0.847 5.253 4.320 -0.132 -0.165 0.310 23 A C 0.654 178.253 177.584 0.026 0.000 1.152 23 A CA -1.526 50.482 52.037 -0.049 0.000 0.783 23 A CB 1.899 20.891 19.000 -0.013 0.000 1.184 23 A HN 0.824 8.974 8.150 0.001 0.000 0.474 24 G N 5.887 114.710 108.800 0.037 0.000 2.225 24 G HA2 -0.416 3.573 3.960 0.048 0.000 0.267 24 G HA3 -0.416 3.580 3.960 0.061 0.000 0.267 24 G C -0.705 174.212 174.900 0.029 0.000 1.024 24 G CA 0.925 46.054 45.100 0.047 0.000 0.784 24 G HN 0.961 9.264 8.290 0.021 0.000 0.507 25 E N -6.380 113.831 120.200 0.017 0.000 2.637 25 E HA -0.489 3.867 4.350 0.010 0.000 0.265 25 E C -1.131 175.479 176.600 0.016 0.000 1.073 25 E CA 0.829 57.237 56.400 0.014 0.000 0.778 25 E CB -1.969 27.739 29.700 0.013 0.000 1.362 25 E HN 0.240 8.595 8.360 0.011 0.011 0.413 26 E N -0.823 119.388 120.200 0.019 0.000 2.246 26 E HA 0.456 4.816 4.350 0.017 0.000 0.266 26 E C -2.466 174.146 176.600 0.021 0.000 0.880 26 E CA -3.229 53.183 56.400 0.020 0.000 0.762 26 E CB 2.129 31.845 29.700 0.026 0.000 1.180 26 E HN -0.651 7.573 8.360 0.019 0.147 0.416 27 P HA 0.193 4.765 4.420 0.025 -0.137 0.272 27 P C -1.113 176.205 177.300 0.030 0.000 1.230 27 P CA -0.122 62.992 63.100 0.025 0.000 0.788 27 P CB 0.938 32.651 31.700 0.022 0.000 0.949 28 L N 0.460 121.705 121.223 0.038 0.000 2.323 28 L HA 0.423 4.787 4.340 0.040 0.000 0.265 28 L C -1.447 175.455 176.870 0.054 0.000 1.012 28 L CA -1.201 53.665 54.840 0.044 0.000 0.820 28 L CB 3.179 45.265 42.059 0.046 0.000 1.334 28 L HN 0.392 8.554 8.230 0.042 0.094 0.427 29 E N 0.820 121.051 120.200 0.051 0.000 2.234 29 E HA 0.361 4.743 4.350 0.053 0.000 0.266 29 E C -1.310 175.323 176.600 0.055 0.000 0.877 29 E CA -0.403 56.026 56.400 0.048 0.000 0.758 29 E CB 1.788 31.506 29.700 0.031 0.000 1.170 29 E HN 0.304 8.692 8.360 0.047 0.000 0.415 30 M N -0.296 119.342 119.600 0.064 0.000 2.643 30 M HA 0.339 4.849 4.480 0.051 0.000 0.276 30 M C -1.196 175.136 176.300 0.053 0.000 1.200 30 M CA -0.516 54.824 55.300 0.068 0.000 0.863 30 M CB 2.358 35.016 32.600 0.096 0.000 1.711 30 M HN 0.013 8.340 8.290 0.061 0.000 0.492 31 G N -0.310 108.515 108.800 0.042 0.000 2.651 31 G HA2 0.249 4.205 3.960 -0.007 0.000 0.260 31 G HA3 0.249 4.222 3.960 0.022 0.000 0.260 31 G C -0.367 174.539 174.900 0.011 0.000 1.216 31 G CA -1.605 43.505 45.100 0.016 0.000 0.913 31 G HN 0.303 8.621 8.290 0.047 0.000 0.535 32 P HA 0.011 4.375 4.420 -0.093 0.000 0.221 32 P C 0.920 178.171 177.300 -0.082 0.000 1.155 32 P CA 1.668 64.714 63.100 -0.089 0.000 0.812 32 P CB 0.371 31.983 31.700 -0.147 0.000 0.801 33 T N 0.515 114.993 114.554 -0.127 0.000 2.821 33 T HA -0.279 3.837 4.350 -0.390 0.000 0.267 33 T C 1.938 176.493 174.700 -0.241 0.000 1.046 33 T CA 4.388 66.311 62.100 -0.296 0.000 1.139 33 T CB -0.823 67.798 68.868 -0.412 0.000 0.871 33 T HN 0.058 8.250 8.240 -0.081 0.000 0.454 34 E N 1.785 121.957 120.200 -0.047 0.000 2.077 34 E HA -0.226 4.123 4.350 -0.003 0.000 0.193 34 E C 2.140 178.741 176.600 0.002 0.000 0.989 34 E CA 3.287 59.694 56.400 0.012 0.000 0.800 34 E CB -0.929 28.819 29.700 0.079 0.000 0.746 34 E HN 0.272 8.637 8.360 0.009 0.000 0.452 35 F N 1.528 121.416 119.950 -0.103 0.000 2.102 35 F HA -0.310 4.176 4.527 -0.068 0.000 0.298 35 F C 1.635 177.376 175.800 -0.097 0.000 1.105 35 F CA 3.567 61.505 58.000 -0.104 0.000 1.239 35 F CB 0.525 39.432 39.000 -0.155 0.000 0.991 35 F HN 0.209 8.610 8.300 0.170 0.000 0.474 36 K N 0.080 120.490 120.400 0.018 0.000 2.057 36 K HA -0.375 3.985 4.320 0.067 0.000 0.207 36 K C 2.021 178.524 176.600 -0.161 0.000 1.049 36 K CA 3.389 59.646 56.287 -0.051 0.000 0.931 36 K CB -0.045 32.385 32.500 -0.116 0.000 0.714 36 K HN -0.179 8.094 8.250 0.039 0.000 0.440 37 L N -0.105 120.973 121.223 -0.242 0.000 2.046 37 L HA -0.276 3.862 4.340 -0.336 0.000 0.208 37 L C 1.236 178.000 176.870 -0.177 0.000 1.077 37 L CA 3.147 57.832 54.840 -0.259 0.000 0.747 37 L CB -0.339 41.594 42.059 -0.210 0.000 0.896 37 L HN -0.235 7.841 8.230 -0.257 0.000 0.432 38 L N -1.338 119.800 121.223 -0.140 0.000 2.046 38 L HA -0.433 3.851 4.340 -0.094 0.000 0.208 38 L C 1.221 177.933 176.870 -0.263 0.000 1.077 38 L CA 3.314 58.043 54.840 -0.185 0.000 0.747 38 L CB -0.765 41.153 42.059 -0.234 0.000 0.896 38 L HN -0.025 8.116 8.230 -0.149 0.000 0.432 39 H N 0.081 118.892 119.070 -0.432 0.000 2.353 39 H HA -0.407 3.918 4.556 -0.385 0.000 0.300 39 H C 2.150 177.333 175.328 -0.241 0.000 1.090 39 H CA 3.468 59.300 56.048 -0.361 0.000 1.327 39 H CB 0.524 30.094 29.762 -0.320 0.000 1.383 39 H HN 0.255 8.243 8.280 -0.308 0.107 0.508 40 F N 1.864 121.571 119.950 -0.405 0.000 2.102 40 F HA -0.349 3.910 4.527 -0.446 0.000 0.298 40 F C 1.777 177.361 175.800 -0.360 0.000 1.105 40 F CA 3.231 60.951 58.000 -0.466 0.000 1.239 40 F CB -0.139 38.504 39.000 -0.596 0.000 0.991 40 F HN 0.080 8.331 8.300 -0.080 0.000 0.474 41 F N -1.928 117.749 119.950 -0.454 0.000 2.134 41 F HA -0.410 3.833 4.527 -0.473 0.000 0.299 41 F C 2.826 178.196 175.800 -0.716 0.000 1.097 41 F CA 3.138 60.759 58.000 -0.632 0.000 1.264 41 F CB -0.434 38.052 39.000 -0.856 0.000 1.001 41 F HN 0.030 8.129 8.300 -0.335 0.000 0.479 42 M N -2.632 116.683 119.600 -0.475 0.000 2.394 42 M HA -0.186 4.262 4.480 -0.054 0.000 0.264 42 M C 1.528 177.745 176.300 -0.138 0.000 1.073 42 M CA 3.007 58.174 55.300 -0.221 0.000 1.111 42 M CB 0.306 32.822 32.600 -0.139 0.000 1.401 42 M HN 0.443 8.361 8.290 -0.440 0.108 0.448 43 T N -5.619 108.753 114.554 -0.303 0.000 3.088 43 T HA -0.103 4.072 4.350 -0.291 0.000 0.259 43 T C 0.423 174.726 174.700 -0.662 0.000 1.122 43 T CA 1.071 62.898 62.100 -0.456 0.000 1.095 43 T CB 0.597 69.096 68.868 -0.614 0.000 0.930 43 T HN -0.355 7.639 8.240 -0.374 0.022 0.508 44 H N 1.170 120.087 119.070 -0.254 0.000 2.439 44 H HA 0.468 4.986 4.556 -0.064 0.000 0.230 44 H C -2.559 172.843 175.328 0.123 0.000 1.420 44 H CA -3.012 52.965 56.048 -0.118 0.000 1.305 44 H CB 0.933 30.520 29.762 -0.292 0.000 1.667 44 H HN -0.551 7.396 8.280 -0.258 0.178 0.515 45 P HA -0.040 4.781 4.420 0.485 -0.110 0.275 45 P C 0.356 177.778 177.300 0.203 0.000 1.228 45 P CA -0.308 62.988 63.100 0.327 0.000 0.786 45 P CB 0.792 32.653 31.700 0.268 0.000 0.927 46 E N -0.552 119.745 120.200 0.163 0.000 2.358 46 E HA -0.473 3.918 4.350 0.068 0.000 0.246 46 E C -1.824 174.824 176.600 0.080 0.000 1.127 46 E CA 1.165 57.621 56.400 0.093 0.000 0.726 46 E CB -1.275 28.465 29.700 0.066 0.000 1.272 46 E HN 0.452 8.916 8.360 0.173 0.000 0.390 47 R N -0.873 119.687 120.500 0.099 0.000 2.604 47 R HA 0.222 4.523 4.340 -0.066 0.000 0.270 47 R C -1.960 174.281 176.300 -0.098 0.000 1.052 47 R CA -1.458 54.615 56.100 -0.045 0.000 0.902 47 R CB 3.084 33.312 30.300 -0.120 0.000 1.233 47 R HN -0.229 8.152 8.270 0.184 0.000 0.455 48 V N 4.486 124.286 119.914 -0.189 0.000 2.498 48 V HA 0.166 4.483 4.120 0.074 -0.153 0.279 48 V C -0.834 175.085 176.094 -0.291 0.000 1.048 48 V CA -0.129 62.112 62.300 -0.100 0.000 0.967 48 V CB 0.691 32.485 31.823 -0.048 0.000 0.988 48 V HN 0.214 8.290 8.190 -0.189 0.000 0.473 49 Y N 6.415 126.846 120.300 0.219 0.000 2.361 49 Y HA 0.271 5.112 4.550 0.170 -0.190 0.337 49 Y C -0.450 175.564 175.900 0.190 0.000 0.965 49 Y CA -1.639 56.599 58.100 0.229 0.000 1.091 49 Y CB 3.155 41.822 38.460 0.345 0.000 1.182 49 Y HN 0.761 9.263 8.280 0.370 0.000 0.450 50 S N 3.059 118.908 115.700 0.249 0.000 2.600 50 S HA 0.440 5.124 4.470 0.091 -0.159 0.265 50 S C 1.502 176.209 174.600 0.180 0.000 1.325 50 S CA -0.994 57.294 58.200 0.146 0.000 1.002 50 S CB 2.106 65.347 63.200 0.070 0.000 0.921 50 S HN 0.584 9.396 8.310 0.224 -0.368 0.554 51 R N 1.928 122.491 120.500 0.106 0.000 2.120 51 R HA -0.364 4.083 4.340 0.178 0.000 0.234 51 R C 2.420 178.734 176.300 0.022 0.000 1.123 51 R CA 4.389 60.544 56.100 0.092 0.000 0.975 51 R CB -0.292 30.033 30.300 0.043 0.000 0.866 51 R HN 0.535 8.831 8.270 0.044 0.000 0.446 52 E N -1.333 118.878 120.200 0.018 0.000 2.085 52 E HA -0.415 3.913 4.350 -0.037 0.000 0.194 52 E C 2.224 178.836 176.600 0.020 0.000 0.994 52 E CA 3.341 59.740 56.400 -0.001 0.000 0.801 52 E CB -0.719 28.984 29.700 0.004 0.000 0.743 52 E HN 0.269 8.634 8.360 0.026 0.010 0.453 53 Q N -0.749 119.106 119.800 0.092 0.000 2.079 53 Q HA -0.268 4.121 4.340 0.081 0.000 0.200 53 Q C 2.752 178.781 176.000 0.050 0.000 0.974 53 Q CA 2.940 58.828 55.803 0.142 0.000 0.840 53 Q CB -0.002 28.955 28.738 0.365 0.000 0.898 53 Q HN -0.702 7.564 8.270 0.128 0.081 0.430 54 L N -0.617 120.630 121.223 0.041 0.000 2.046 54 L HA -0.407 3.741 4.340 -0.321 0.000 0.208 54 L C 2.259 179.179 176.870 0.084 0.000 1.077 54 L CA 3.243 58.058 54.840 -0.042 0.000 0.747 54 L CB -0.534 41.596 42.059 0.118 0.000 0.896 54 L HN -0.284 8.025 8.230 0.131 0.000 0.432 55 L N -1.156 120.085 121.223 0.031 0.000 2.017 55 L HA -0.555 3.907 4.340 0.203 0.000 0.208 55 L C 2.093 178.994 176.870 0.051 0.000 1.073 55 L CA 3.601 58.456 54.840 0.025 0.000 0.745 55 L CB -0.748 41.215 42.059 -0.161 0.000 0.894 55 L HN 0.378 8.593 8.230 -0.025 0.000 0.432 56 N N -1.888 116.782 118.700 -0.050 0.000 2.120 56 N HA -0.377 4.317 4.740 -0.076 0.000 0.188 56 N C 2.232 177.615 175.510 -0.211 0.000 1.024 56 N CA 3.676 56.651 53.050 -0.124 0.000 0.852 56 N CB 0.219 38.600 38.487 -0.177 0.000 1.003 56 N HN -0.269 8.078 8.380 -0.054 0.000 0.424 57 H N -0.478 118.423 119.070 -0.282 0.000 2.333 57 H HA -0.157 4.203 4.556 -0.326 0.000 0.302 57 H C 2.317 177.405 175.328 -0.399 0.000 1.075 57 H CA 3.515 59.281 56.048 -0.471 0.000 1.348 57 H CB 0.684 29.753 29.762 -1.154 0.000 1.393 57 H HN -0.074 8.081 8.280 -0.209 0.000 0.509 58 V N -1.678 118.109 119.914 -0.212 0.000 2.436 58 V HA -0.062 3.863 4.120 -0.326 0.000 0.240 58 V C 0.684 176.619 176.094 -0.264 0.000 1.040 58 V CA 2.212 64.329 62.300 -0.305 0.000 1.052 58 V CB 0.279 31.818 31.823 -0.473 0.000 0.707 58 V HN 0.073 8.077 8.190 -0.129 0.109 0.469 59 W N -2.476 118.706 121.300 -0.197 0.000 2.409 59 W HA -0.233 4.333 4.660 -0.156 0.000 0.299 59 W C 0.354 176.797 176.519 -0.127 0.000 1.203 59 W CA 1.303 58.554 57.345 -0.157 0.000 1.298 59 W CB 1.160 30.533 29.460 -0.145 0.000 1.127 59 W HN -0.694 7.795 8.180 0.515 0.000 0.528 60 G N -4.202 104.659 108.800 0.101 0.000 2.465 60 G HA2 -0.162 3.879 3.960 -0.025 0.000 0.681 60 G HA3 -0.162 3.809 3.960 0.018 0.000 0.681 60 G C 0.064 174.975 174.900 0.017 0.000 1.340 60 G CA -0.589 44.522 45.100 0.020 0.000 0.884 60 G HN -0.312 8.056 8.290 0.131 0.000 0.650 61 T N -2.359 112.185 114.554 -0.017 0.000 2.746 61 T HA -0.186 4.305 4.350 -0.032 -0.159 0.267 61 T C 0.557 175.268 174.700 0.018 0.000 1.039 61 T CA 1.650 63.739 62.100 -0.019 0.000 1.142 61 T CB 0.119 68.965 68.868 -0.037 0.000 0.866 61 T HN 0.385 8.606 8.240 -0.031 0.000 0.444 62 N N -0.783 117.939 118.700 0.037 0.000 2.230 62 N HA 0.125 4.913 4.740 0.080 0.000 0.202 62 N C -1.215 174.376 175.510 0.135 0.000 1.119 62 N CA -0.361 52.736 53.050 0.077 0.000 0.851 62 N CB 0.299 38.822 38.487 0.060 0.000 0.990 62 N HN 0.077 8.471 8.380 0.023 0.000 0.497 63 V N 1.022 120.988 119.914 0.087 0.000 2.607 63 V HA -0.038 4.050 4.120 -0.052 0.000 0.289 63 V C -1.168 174.978 176.094 0.086 0.000 1.053 63 V CA 0.011 62.329 62.300 0.030 0.000 0.996 63 V CB 0.780 32.619 31.823 0.027 0.000 0.995 63 V HN -0.900 7.147 8.190 0.062 0.180 0.476 64 Y N 4.225 124.529 120.300 0.008 0.000 2.361 64 Y HA 0.304 4.826 4.550 -0.046 0.000 0.337 64 Y C -1.240 174.643 175.900 -0.029 0.000 0.965 64 Y CA -1.210 56.876 58.100 -0.022 0.000 1.091 64 Y CB 0.649 39.098 38.460 -0.019 0.000 1.182 64 Y HN -0.112 7.833 8.280 -0.558 0.000 0.450 65 V N 0.133 120.070 119.914 0.039 0.000 3.226 65 V HA 0.396 4.537 4.120 0.036 0.000 0.304 65 V C -1.179 174.883 176.094 -0.053 0.000 1.336 65 V CA -1.742 60.541 62.300 -0.028 0.000 1.066 65 V CB 2.402 34.149 31.823 -0.126 0.000 1.087 65 V HN 0.034 8.239 8.190 0.026 0.000 0.451 66 E N 0.770 120.936 120.200 -0.057 0.000 2.392 66 E HA 0.097 4.418 4.350 -0.049 0.000 0.259 66 E C 0.994 177.517 176.600 -0.128 0.000 1.108 66 E CA -0.741 55.620 56.400 -0.065 0.000 0.916 66 E CB 0.977 30.658 29.700 -0.030 0.000 0.989 66 E HN 0.325 8.661 8.360 -0.040 0.000 0.432 67 D N 1.759 122.097 120.400 -0.102 0.000 2.218 67 D HA -0.267 4.266 4.640 -0.178 0.000 0.204 67 D C 1.057 177.305 176.300 -0.086 0.000 0.976 67 D CA 2.883 56.815 54.000 -0.114 0.000 0.853 67 D CB -0.007 40.755 40.800 -0.062 0.000 0.939 67 D HN 0.454 8.783 8.370 -0.068 0.000 0.481 68 R N -2.975 117.499 120.500 -0.043 0.000 2.320 68 R HA 0.059 4.584 4.340 0.038 -0.162 0.211 68 R C 1.335 177.647 176.300 0.019 0.000 0.931 68 R CA 0.359 56.464 56.100 0.008 0.000 1.071 68 R CB -1.181 29.130 30.300 0.019 0.000 1.025 68 R HN 0.029 8.246 8.270 -0.041 0.027 0.495 69 T N 3.648 118.183 114.554 -0.032 0.000 2.788 69 T HA -0.287 4.141 4.350 0.129 0.000 0.268 69 T C 1.384 176.173 174.700 0.149 0.000 1.044 69 T CA 4.954 67.082 62.100 0.046 0.000 1.139 69 T CB -0.285 68.539 68.868 -0.073 0.000 0.867 69 T HN -0.390 7.643 8.240 -0.102 0.147 0.454 70 V N 0.596 120.464 119.914 -0.078 0.000 2.295 70 V HA -0.455 3.780 4.120 0.191 0.000 0.246 70 V C 1.605 177.840 176.094 0.236 0.000 1.049 70 V CA 4.271 66.611 62.300 0.067 0.000 1.024 70 V CB -1.017 30.806 31.823 -0.000 0.000 0.648 70 V HN -0.542 7.529 8.190 -0.198 0.000 0.447 71 D N -0.173 120.350 120.400 0.206 0.000 2.104 71 D HA -0.244 4.555 4.640 0.265 0.000 0.194 71 D C 2.737 179.124 176.300 0.144 0.000 0.994 71 D CA 3.775 57.898 54.000 0.206 0.000 0.830 71 D CB -0.418 40.484 40.800 0.170 0.000 0.959 71 D HN -0.393 8.075 8.370 0.163 0.000 0.452 72 V N -0.648 119.343 119.914 0.128 0.000 2.358 72 V HA -0.455 3.694 4.120 0.047 0.000 0.246 72 V C 1.783 177.914 176.094 0.062 0.000 1.047 72 V CA 4.392 66.731 62.300 0.065 0.000 1.035 72 V CB -0.190 31.642 31.823 0.015 0.000 0.658 72 V HN -0.722 7.549 8.190 0.134 0.000 0.452 73 H N -0.042 119.119 119.070 0.151 0.000 2.389 73 H HA -0.237 4.393 4.556 0.124 0.000 0.299 73 H C 2.707 178.097 175.328 0.103 0.000 1.081 73 H CA 3.991 60.139 56.048 0.165 0.000 1.345 73 H CB 0.159 30.116 29.762 0.325 0.000 1.393 73 H HN -0.536 7.985 8.280 0.403 0.000 0.520 74 I N 0.002 120.679 120.570 0.179 0.000 2.226 74 I HA -0.441 3.750 4.170 0.034 0.000 0.245 74 I C 1.968 178.096 176.117 0.019 0.000 1.100 74 I CA 3.276 64.583 61.300 0.011 0.000 1.374 74 I CB -1.145 36.704 38.000 -0.252 0.000 1.057 74 I HN 0.711 8.941 8.210 0.208 0.105 0.413 75 R N -0.044 120.480 120.500 0.041 0.000 2.081 75 R HA -0.346 4.012 4.340 0.030 0.000 0.235 75 R C 2.090 178.411 176.300 0.035 0.000 1.131 75 R CA 2.853 58.974 56.100 0.035 0.000 0.960 75 R CB -0.634 29.687 30.300 0.036 0.000 0.856 75 R HN -0.130 8.175 8.270 0.059 0.000 0.436 76 R N -0.824 119.698 120.500 0.038 0.000 2.081 76 R HA -0.325 4.028 4.340 0.022 0.000 0.235 76 R C 2.770 179.103 176.300 0.056 0.000 1.131 76 R CA 3.399 59.520 56.100 0.035 0.000 0.960 76 R CB -0.335 29.974 30.300 0.015 0.000 0.856 76 R HN -0.212 8.083 8.270 0.041 0.000 0.436 77 L N 0.070 121.338 121.223 0.076 0.000 2.027 77 L HA -0.242 4.142 4.340 0.074 0.000 0.206 77 L C 1.407 178.316 176.870 0.064 0.000 1.074 77 L CA 2.852 57.737 54.840 0.075 0.000 0.745 77 L CB -0.227 41.888 42.059 0.094 0.000 0.898 77 L HN 0.310 8.597 8.230 0.094 0.000 0.433 78 R N -1.822 118.708 120.500 0.049 0.000 2.081 78 R HA -0.466 3.906 4.340 0.054 0.000 0.235 78 R C 2.263 178.590 176.300 0.045 0.000 1.131 78 R CA 3.956 60.083 56.100 0.044 0.000 0.960 78 R CB -0.324 29.993 30.300 0.028 0.000 0.856 78 R HN 0.158 8.452 8.270 0.041 0.000 0.436 79 K N -1.286 119.138 120.400 0.039 0.000 2.063 79 K HA -0.281 4.059 4.320 0.032 0.000 0.208 79 K C 1.398 178.022 176.600 0.041 0.000 1.048 79 K CA 2.872 59.180 56.287 0.035 0.000 0.928 79 K CB -0.074 32.443 32.500 0.028 0.000 0.713 79 K HN -0.033 8.239 8.250 0.037 0.000 0.442 80 A N -2.139 120.710 122.820 0.047 0.000 1.933 80 A HA -0.130 4.218 4.320 0.046 0.000 0.218 80 A C 1.440 179.061 177.584 0.062 0.000 1.175 80 A CA 2.343 54.412 52.037 0.052 0.000 0.628 80 A CB 0.166 19.200 19.000 0.057 0.000 0.814 80 A HN -0.483 7.696 8.150 0.048 0.000 0.444 81 L N -4.496 116.771 121.223 0.073 0.000 2.585 81 L HA 0.060 4.459 4.340 0.098 0.000 0.226 81 L C 1.512 178.442 176.870 0.100 0.000 1.113 81 L CA 0.750 55.649 54.840 0.099 0.000 0.876 81 L CB 0.012 42.148 42.059 0.128 0.000 1.072 81 L HN -0.506 7.674 8.230 0.071 0.092 0.468 82 E N 2.239 122.479 120.200 0.068 0.000 2.051 82 E HA -0.121 4.478 4.350 0.046 -0.222 0.192 82 E C 0.062 176.691 176.600 0.049 0.000 0.991 82 E CA 4.516 60.946 56.400 0.050 0.000 0.799 82 E CB -1.323 28.398 29.700 0.036 0.000 0.748 82 E HN -0.043 8.319 8.360 0.060 0.034 0.449 83 P HA -0.026 4.415 4.420 0.036 0.000 0.236 83 P C 0.152 177.488 177.300 0.061 0.000 1.177 83 P CA 0.968 64.095 63.100 0.045 0.000 0.773 83 P CB -0.537 31.186 31.700 0.038 0.000 0.878 84 G N -2.895 105.959 108.800 0.091 0.000 2.985 84 G HA2 0.031 4.062 3.960 0.120 0.000 0.209 84 G HA3 0.031 4.084 3.960 0.155 0.000 0.209 84 G C 0.032 175.067 174.900 0.225 0.000 1.165 84 G CA -0.973 44.214 45.100 0.146 0.000 0.776 84 G HN 0.066 8.271 8.290 0.089 0.138 0.541 85 G N -1.045 107.818 108.800 0.105 0.000 2.153 85 G HA2 -0.338 3.607 3.960 -0.024 0.000 0.252 85 G HA3 -0.338 3.585 3.960 -0.061 0.000 0.252 85 G C -0.506 174.302 174.900 -0.153 0.000 0.994 85 G CA 1.185 46.273 45.100 -0.019 0.000 0.698 85 G HN -0.221 7.928 8.290 0.078 0.187 0.521 86 H N -0.800 118.279 119.070 0.016 0.000 2.923 86 H HA 0.330 4.882 4.556 -0.006 0.000 0.268 86 H C 0.012 175.353 175.328 0.022 0.000 1.148 86 H CA -0.900 55.158 56.048 0.016 0.000 1.146 86 H CB 0.423 30.210 29.762 0.043 0.000 1.607 86 H HN 0.008 8.371 8.280 0.193 0.033 0.566 87 D N 0.217 120.671 120.400 0.088 0.000 2.158 87 D HA -0.357 4.331 4.640 0.081 0.000 0.197 87 D C 1.137 177.444 176.300 0.011 0.000 0.995 87 D CA 3.540 57.573 54.000 0.055 0.000 0.846 87 D CB -0.472 40.351 40.800 0.037 0.000 0.941 87 D HN -0.244 8.171 8.370 0.074 0.000 0.456 88 R N -2.893 117.590 120.500 -0.028 0.000 2.285 88 R HA -0.136 4.178 4.340 -0.044 0.000 0.213 88 R C 0.641 176.876 176.300 -0.108 0.000 1.068 88 R CA 1.693 57.757 56.100 -0.060 0.000 1.004 88 R CB -1.172 29.087 30.300 -0.067 0.000 0.873 88 R HN -0.019 8.215 8.270 -0.034 0.015 0.467 89 M N -2.470 117.040 119.600 -0.150 0.000 2.175 89 M HA -0.204 4.141 4.480 -0.364 -0.083 0.264 89 M C 0.101 176.215 176.300 -0.311 0.000 1.063 89 M CA 3.109 58.198 55.300 -0.352 0.000 1.119 89 M CB 0.853 33.090 32.600 -0.605 0.000 1.377 89 M HN -0.782 7.418 8.290 -0.088 0.038 0.415 90 V N 0.460 120.322 119.914 -0.086 0.000 2.352 90 V HA -0.090 3.993 4.120 -0.062 0.000 0.253 90 V C -0.874 175.188 176.094 -0.055 0.000 1.083 90 V CA 0.972 63.242 62.300 -0.049 0.000 0.993 90 V CB -1.661 30.151 31.823 -0.018 0.000 1.111 90 V HN -0.664 7.507 8.190 -0.032 0.000 0.490 91 Q N 8.947 128.723 119.800 -0.041 0.000 2.297 91 Q HA 0.519 4.870 4.340 0.018 0.000 0.269 91 Q C -1.064 175.026 176.000 0.149 0.000 1.051 91 Q CA -1.663 54.150 55.803 0.017 0.000 0.869 91 Q CB 3.867 32.577 28.738 -0.047 0.000 1.346 91 Q HN 0.821 9.047 8.270 -0.072 0.000 0.457 92 T N 3.160 117.799 114.554 0.142 0.000 2.807 92 T HA 0.243 4.798 4.350 0.342 0.000 0.279 92 T C -0.695 174.024 174.700 0.031 0.000 0.993 92 T CA -0.616 61.595 62.100 0.184 0.000 0.970 92 T CB 1.044 70.024 68.868 0.187 0.000 0.950 92 T HN 0.184 8.467 8.240 0.071 0.000 0.441 93 V N 7.652 127.541 119.914 -0.041 0.000 2.293 93 V HA 0.115 4.208 4.120 -0.046 0.000 0.275 93 V C -1.278 174.753 176.094 -0.105 0.000 1.021 93 V CA -1.370 60.892 62.300 -0.064 0.000 0.815 93 V CB 0.978 32.773 31.823 -0.048 0.000 1.025 93 V HN 0.939 8.957 8.190 -0.106 0.108 0.448 94 R N 9.698 130.155 120.500 -0.072 0.000 2.484 94 R HA -0.166 4.121 4.340 -0.089 0.000 0.293 94 R C 0.930 177.190 176.300 -0.066 0.000 1.023 94 R CA 1.929 57.987 56.100 -0.069 0.000 1.037 94 R CB -0.079 30.198 30.300 -0.038 0.000 0.951 94 R HN 0.647 8.887 8.270 -0.050 0.000 0.418 95 G N 6.429 115.185 108.800 -0.073 0.000 2.159 95 G HA2 -0.283 3.645 3.960 -0.054 0.000 0.256 95 G HA3 -0.283 3.651 3.960 -0.045 0.000 0.256 95 G C -0.430 174.432 174.900 -0.064 0.000 0.977 95 G CA 0.200 45.265 45.100 -0.058 0.000 0.652 95 G HN 0.547 8.785 8.290 -0.087 0.000 0.531 96 T N 0.099 114.598 114.554 -0.090 0.000 3.467 96 T HA 0.295 4.612 4.350 -0.054 0.000 0.258 96 T C -0.561 174.073 174.700 -0.110 0.000 0.999 96 T CA 0.912 62.966 62.100 -0.075 0.000 1.148 96 T CB 2.571 71.407 68.868 -0.053 0.000 1.186 96 T HN -0.241 7.868 8.240 -0.119 0.060 0.401 97 G N 0.340 109.021 108.800 -0.198 0.000 2.593 97 G HA2 0.182 3.837 3.960 -0.509 0.000 0.103 97 G HA3 0.182 4.296 3.960 -0.067 -0.194 0.103 97 G C -2.995 171.634 174.900 -0.452 0.000 1.103 97 G CA 1.099 46.014 45.100 -0.308 0.000 1.109 97 G HN -0.175 7.889 8.290 -0.200 0.107 0.516 98 Y N -1.693 118.734 120.300 0.212 0.000 2.609 98 Y HA 0.721 5.450 4.550 0.120 -0.107 0.342 98 Y C -2.214 173.835 175.900 0.248 0.000 1.058 98 Y CA -1.095 57.132 58.100 0.211 0.000 1.055 98 Y CB 5.528 44.165 38.460 0.296 0.000 1.292 98 Y HN 0.539 9.002 8.280 0.304 0.000 0.476 99 R N -1.385 119.291 120.500 0.294 0.000 2.707 99 R HA 0.600 5.303 4.340 0.367 -0.143 0.272 99 R C -2.833 173.498 176.300 0.052 0.000 1.011 99 R CA -1.351 54.874 56.100 0.209 0.000 0.893 99 R CB 4.863 35.224 30.300 0.103 0.000 1.233 99 R HN 0.666 9.079 8.270 0.237 0.000 0.464 100 F N 4.450 124.340 119.950 -0.100 0.000 2.495 100 F HA 0.849 5.401 4.527 -0.277 -0.191 0.327 100 F C -1.920 173.853 175.800 -0.044 0.000 1.103 100 F CA -2.070 55.817 58.000 -0.187 0.000 0.949 100 F CB 3.991 42.878 39.000 -0.189 0.000 1.142 100 F HN 0.316 8.816 8.300 0.333 0.000 0.457 101 S N 3.770 119.129 115.700 -0.568 0.000 2.537 101 S HA 0.415 4.788 4.470 -0.161 0.000 0.270 101 S C 0.020 174.359 174.600 -0.435 0.000 1.142 101 S CA -2.756 55.247 58.200 -0.329 0.000 0.870 101 S CB 2.529 65.615 63.200 -0.189 0.000 1.112 101 S HN -0.150 7.561 8.310 -0.999 0.000 0.466 102 T N 2.688 117.113 114.554 -0.215 0.000 2.788 102 T HA -0.196 4.042 4.350 -0.185 0.000 0.268 102 T C 0.500 175.134 174.700 -0.109 0.000 1.044 102 T CA 2.499 64.513 62.100 -0.143 0.000 1.139 102 T CB 0.224 69.066 68.868 -0.045 0.000 0.867 102 T HN 0.603 8.773 8.240 -0.116 0.000 0.454 103 R N -1.682 118.782 120.500 -0.062 0.000 4.515 103 R HA 0.117 4.425 4.340 -0.053 0.000 0.095 103 R C -1.169 175.165 176.300 0.058 0.000 0.665 103 R CA -0.023 56.072 56.100 -0.009 0.000 1.345 103 R CB 1.092 31.409 30.300 0.028 0.000 1.556 103 R HN -0.835 7.407 8.270 -0.046 0.000 0.411 104 F N 0.000 119.906 119.950 -0.073 0.000 2.286 104 F HA 0.000 4.495 4.527 -0.053 0.000 0.279 104 F CA 0.000 57.968 58.000 -0.054 0.000 1.383 104 F CB 0.000 38.977 39.000 -0.038 0.000 1.145 104 F HN 0.000 8.421 8.300 0.202 0.000 0.574