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 2eko_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGGEI IEGCRLPVLR RNQDNEDEWP LAEILSVKDI SGRKLFYVHY DATA SEQUENCE IDFNRRLDEW VTHERLDLKK IQFPKKEAKT PSGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 174.892 174.900 -0.014 0.000 0.946 1 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 2 S N 0.267 115.955 115.700 -0.020 0.000 2.606 2 S HA 0.183 4.634 4.470 -0.032 0.000 0.290 2 S C -1.160 173.419 174.600 -0.035 0.000 1.103 2 S CA 0.224 58.405 58.200 -0.031 0.000 0.870 2 S CB 1.286 64.464 63.200 -0.036 0.000 1.077 2 S HN 0.193 8.493 8.310 -0.018 0.000 0.448 3 S N 3.786 119.459 115.700 -0.045 0.000 2.651 3 S HA 0.283 4.730 4.470 -0.039 0.000 0.279 3 S C -0.248 174.315 174.600 -0.062 0.000 1.148 3 S CA -0.383 57.791 58.200 -0.044 0.000 0.837 3 S CB 2.354 65.535 63.200 -0.032 0.000 1.138 3 S HN 0.012 8.290 8.310 -0.052 0.000 0.478 4 G N -0.117 108.650 108.800 -0.055 0.000 2.378 4 G HA2 0.128 4.036 3.960 -0.087 0.000 0.255 4 G HA3 0.128 4.057 3.960 -0.053 0.000 0.255 4 G C -1.059 173.803 174.900 -0.064 0.000 1.270 4 G CA -0.206 44.855 45.100 -0.066 0.000 0.876 4 G HN 0.138 8.403 8.290 -0.043 0.000 0.521 5 S N 2.209 117.857 115.700 -0.087 0.000 2.550 5 S HA 0.023 4.466 4.470 -0.045 0.000 0.270 5 S C -0.827 173.731 174.600 -0.071 0.000 1.145 5 S CA -0.784 57.374 58.200 -0.069 0.000 0.852 5 S CB 2.085 65.244 63.200 -0.070 0.000 1.119 5 S HN -0.111 8.128 8.310 -0.119 0.000 0.465 6 S N 2.251 117.934 115.700 -0.029 0.000 2.410 6 S HA 0.123 4.588 4.470 -0.008 0.000 0.304 6 S C 0.698 175.317 174.600 0.033 0.000 1.095 6 S CA 0.076 58.276 58.200 -0.000 0.000 1.089 6 S CB 0.284 63.490 63.200 0.010 0.000 0.968 6 S HN 0.201 8.501 8.310 -0.018 0.000 0.480 7 G N 6.315 115.167 108.800 0.086 0.000 2.421 7 G HA2 -0.321 3.862 3.960 0.373 0.000 0.300 7 G HA3 -0.321 3.713 3.960 0.124 0.000 0.300 7 G C 0.468 175.441 174.900 0.121 0.000 0.974 7 G CA 0.241 45.445 45.100 0.174 0.000 1.062 7 G HN 0.556 8.901 8.290 0.092 0.000 0.514 8 G N -0.346 108.502 108.800 0.079 0.000 2.812 8 G HA2 -0.334 3.643 3.960 0.027 0.000 0.218 8 G HA3 -0.334 3.639 3.960 0.021 0.000 0.218 8 G C -1.138 173.817 174.900 0.091 0.000 1.287 8 G CA 1.237 46.369 45.100 0.052 0.000 0.796 8 G HN 0.256 8.555 8.290 0.012 -0.002 0.649 9 E N -0.656 119.641 120.200 0.163 0.000 2.275 9 E HA 0.022 4.433 4.350 0.100 0.000 0.270 9 E C -1.696 175.016 176.600 0.185 0.000 0.882 9 E CA -1.956 54.532 56.400 0.147 0.000 0.758 9 E CB 1.779 31.553 29.700 0.123 0.000 1.195 9 E HN -0.309 8.189 8.360 0.230 0.000 0.419 10 I N 3.498 124.122 120.570 0.088 0.000 2.576 10 I HA -0.125 3.966 4.170 -0.133 0.000 0.288 10 I C -0.089 176.067 176.117 0.065 0.000 1.126 10 I CA -0.462 60.827 61.300 -0.019 0.000 1.362 10 I CB -1.547 36.344 38.000 -0.183 0.000 1.419 10 I HN 0.262 8.520 8.210 0.081 0.000 0.533 11 I N 3.093 123.659 120.570 -0.007 0.000 2.947 11 I HA 0.411 4.636 4.170 0.091 0.000 0.314 11 I C -0.829 175.278 176.117 -0.016 0.000 1.028 11 I CA -2.595 58.731 61.300 0.043 0.000 1.077 11 I CB 3.167 41.233 38.000 0.109 0.000 1.274 11 I HN -0.558 7.566 8.210 -0.144 0.000 0.485 12 E N 3.152 123.366 120.200 0.024 0.000 2.299 12 E HA -0.334 4.018 4.350 0.002 0.000 0.272 12 E C -0.123 176.464 176.600 -0.022 0.000 1.043 12 E CA 1.353 57.756 56.400 0.006 0.000 0.895 12 E CB -0.519 29.197 29.700 0.026 0.000 1.011 12 E HN 0.181 8.571 8.360 0.050 0.000 0.432 13 G N 4.569 113.337 108.800 -0.052 0.000 2.352 13 G HA2 -0.344 3.593 3.960 -0.037 0.000 0.204 13 G HA3 -0.344 3.598 3.960 -0.029 0.000 0.204 13 G C 0.066 174.899 174.900 -0.111 0.000 1.004 13 G CA -0.526 44.541 45.100 -0.054 0.000 0.648 13 G HN 0.314 8.453 8.290 -0.059 0.116 0.491 14 C N 2.797 121.967 119.300 -0.218 0.000 2.563 14 C HA -0.301 3.921 4.460 -0.397 0.000 0.411 14 C C -0.644 174.216 174.990 -0.216 0.000 1.386 14 C CA 1.553 60.347 59.018 -0.373 0.000 1.703 14 C CB 0.892 28.229 27.740 -0.671 0.000 2.596 14 C HN -0.368 7.670 8.230 -0.218 0.060 0.605 15 R N 2.999 123.399 120.500 -0.167 0.000 2.393 15 R HA 0.797 5.266 4.340 -0.085 -0.181 0.315 15 R C -1.196 175.064 176.300 -0.066 0.000 0.952 15 R CA -0.664 55.383 56.100 -0.087 0.000 0.842 15 R CB 1.339 31.614 30.300 -0.041 0.000 1.163 15 R HN 0.305 8.471 8.270 -0.175 0.000 0.450 16 L N -0.937 120.262 121.223 -0.041 0.000 2.469 16 L HA 0.675 5.176 4.340 0.009 -0.156 0.256 16 L C -2.590 174.323 176.870 0.071 0.000 1.006 16 L CA -4.025 50.817 54.840 0.003 0.000 0.832 16 L CB 1.133 43.178 42.059 -0.022 0.000 1.421 16 L HN 0.679 8.885 8.230 -0.040 0.000 0.410 17 P HA 0.275 5.070 4.420 0.204 -0.252 0.274 17 P C -1.008 176.516 177.300 0.373 0.000 1.291 17 P CA -0.727 62.531 63.100 0.263 0.000 0.815 17 P CB -0.329 31.563 31.700 0.320 0.000 0.897 18 V N 6.161 126.210 119.914 0.224 0.000 2.368 18 V HA -0.006 4.446 4.120 0.168 -0.231 0.266 18 V C 0.493 176.554 176.094 -0.054 0.000 1.045 18 V CA -2.021 60.367 62.300 0.146 0.000 0.899 18 V CB -0.248 31.667 31.823 0.154 0.000 1.006 18 V HN -0.314 7.993 8.190 0.195 0.000 0.470 19 L N 8.828 129.799 121.223 -0.420 0.000 2.605 19 L HA -0.193 3.544 4.340 -1.430 -0.255 0.296 19 L C -0.890 175.723 176.870 -0.428 0.000 1.255 19 L CA 1.183 55.459 54.840 -0.938 0.000 0.879 19 L CB 0.640 42.003 42.059 -1.161 0.000 1.124 19 L HN -0.462 7.576 8.230 -0.321 0.000 0.507 20 R N 4.979 125.203 120.500 -0.460 0.000 2.745 20 R HA 0.120 4.347 4.340 -0.188 0.000 0.290 20 R C -1.613 174.525 176.300 -0.271 0.000 1.260 20 R CA -0.504 55.423 56.100 -0.289 0.000 1.045 20 R CB 1.928 32.007 30.300 -0.369 0.000 1.257 20 R HN -0.256 7.646 8.270 -0.615 0.000 0.400 21 R N 6.964 127.350 120.500 -0.191 0.000 2.248 21 R HA 0.035 4.429 4.340 -0.164 -0.152 0.337 21 R C -0.755 175.478 176.300 -0.113 0.000 1.085 21 R CA -0.242 55.772 56.100 -0.144 0.000 0.934 21 R CB -0.246 29.993 30.300 -0.102 0.000 1.034 21 R HN 0.240 8.417 8.270 -0.155 0.000 0.465 22 N N 4.572 123.202 118.700 -0.117 0.000 2.263 22 N HA -0.107 4.573 4.740 -0.101 0.000 0.239 22 N C 1.126 176.600 175.510 -0.060 0.000 1.317 22 N CA -0.232 52.762 53.050 -0.094 0.000 0.909 22 N CB 0.575 39.006 38.487 -0.094 0.000 1.171 22 N HN -0.031 8.272 8.380 -0.129 0.000 0.492 23 Q N -0.446 119.328 119.800 -0.045 0.000 2.012 23 Q HA -0.415 3.910 4.340 -0.024 0.000 0.211 23 Q C 0.469 176.452 176.000 -0.029 0.000 1.009 23 Q CA 3.588 59.373 55.803 -0.029 0.000 0.866 23 Q CB -0.440 28.285 28.738 -0.021 0.000 0.945 23 Q HN 0.404 8.646 8.270 -0.046 0.000 0.414 24 D N -2.520 117.861 120.400 -0.031 0.000 2.254 24 D HA -0.223 4.405 4.640 -0.021 0.000 0.201 24 D C -0.264 176.020 176.300 -0.028 0.000 0.998 24 D CA 0.916 54.900 54.000 -0.027 0.000 0.885 24 D CB -0.279 40.504 40.800 -0.029 0.000 0.915 24 D HN -0.033 8.316 8.370 -0.034 0.000 0.460 25 N N -3.674 115.003 118.700 -0.037 0.000 2.929 25 N HA -0.369 4.446 4.740 -0.047 -0.104 0.246 25 N C -2.011 173.474 175.510 -0.041 0.000 1.111 25 N CA 1.103 54.129 53.050 -0.039 0.000 0.679 25 N CB -0.985 37.486 38.487 -0.026 0.000 1.008 25 N HN 0.091 8.388 8.380 -0.045 0.056 0.559 26 E N -0.760 119.409 120.200 -0.052 0.000 2.102 26 E HA 0.190 4.522 4.350 -0.030 0.000 0.263 26 E C -0.639 175.916 176.600 -0.075 0.000 0.894 26 E CA -1.772 54.601 56.400 -0.045 0.000 0.746 26 E CB 1.299 30.979 29.700 -0.032 0.000 1.129 26 E HN -0.571 8.011 8.360 -0.062 -0.259 0.416 27 D N 4.777 125.133 120.400 -0.073 0.000 2.899 27 D HA -0.357 4.151 4.640 -0.221 0.000 0.254 27 D C -0.850 175.339 176.300 -0.186 0.000 1.320 27 D CA 1.011 54.920 54.000 -0.152 0.000 0.929 27 D CB -0.702 40.067 40.800 -0.052 0.000 1.148 27 D HN 0.324 8.668 8.370 -0.042 0.000 0.571 28 E N 3.118 123.130 120.200 -0.313 0.000 2.267 28 E HA 0.140 4.455 4.350 -0.057 0.000 0.258 28 E C -1.397 174.915 176.600 -0.481 0.000 1.074 28 E CA -1.420 54.835 56.400 -0.240 0.000 0.915 28 E CB 2.529 32.110 29.700 -0.199 0.000 1.186 28 E HN -0.539 7.504 8.360 -0.340 0.113 0.439 29 W N -1.566 119.696 121.300 -0.063 0.000 1.608 29 W HA 0.333 4.974 4.660 -0.032 0.000 0.308 29 W C -2.110 174.379 176.519 -0.050 0.000 0.925 29 W CA -2.505 54.814 57.345 -0.043 0.000 1.614 29 W CB 1.104 30.547 29.460 -0.028 0.000 1.796 29 W HN 0.209 8.450 8.180 0.102 0.000 0.407 30 P HA 0.083 4.515 4.420 0.019 0.000 0.274 30 P C -1.556 175.794 177.300 0.082 0.000 1.231 30 P CA -1.235 61.866 63.100 0.002 0.000 0.790 30 P CB 1.234 32.835 31.700 -0.166 0.000 0.951 31 L N 1.470 122.730 121.223 0.062 0.000 2.410 31 L HA -0.061 4.324 4.340 0.074 0.000 0.273 31 L C -1.980 174.928 176.870 0.064 0.000 1.144 31 L CA 0.123 54.999 54.840 0.060 0.000 0.863 31 L CB -0.664 41.414 42.059 0.031 0.000 1.140 31 L HN 0.522 8.774 8.230 0.037 0.000 0.463 32 A N 5.317 128.167 122.820 0.051 0.000 2.435 32 A HA 0.629 5.117 4.320 -0.042 -0.193 0.304 32 A C -2.319 175.236 177.584 -0.048 0.000 1.064 32 A CA -1.619 50.416 52.037 -0.003 0.000 0.727 32 A CB 3.900 22.916 19.000 0.027 0.000 1.284 32 A HN 0.445 8.523 8.150 0.049 0.102 0.415 33 E N 1.514 121.667 120.200 -0.080 0.000 2.187 33 E HA 0.704 5.169 4.350 -0.075 -0.160 0.268 33 E C -0.289 176.254 176.600 -0.095 0.000 0.896 33 E CA -2.957 53.400 56.400 -0.072 0.000 0.766 33 E CB 3.495 33.173 29.700 -0.036 0.000 1.142 33 E HN -0.277 8.019 8.360 -0.106 0.000 0.408 34 I N 4.512 125.026 120.570 -0.093 0.000 2.648 34 I HA -0.250 3.880 4.170 -0.066 0.000 0.284 34 I C -0.011 176.074 176.117 -0.053 0.000 1.153 34 I CA 1.346 62.605 61.300 -0.069 0.000 1.426 34 I CB -0.744 37.216 38.000 -0.066 0.000 1.381 34 I HN 0.936 8.968 8.210 -0.108 0.114 0.571 35 L N 6.277 127.473 121.223 -0.045 0.000 2.588 35 L HA 0.164 4.492 4.340 -0.021 0.000 0.194 35 L C -0.326 176.552 176.870 0.013 0.000 1.070 35 L CA 0.222 55.049 54.840 -0.021 0.000 0.852 35 L CB 1.159 43.204 42.059 -0.024 0.000 1.199 35 L HN 0.145 8.349 8.230 -0.044 0.000 0.486 36 S N -4.050 111.653 115.700 0.004 0.000 2.550 36 S HA 0.172 4.684 4.470 0.069 0.000 0.270 36 S C -2.317 172.355 174.600 0.121 0.000 1.145 36 S CA -0.916 57.308 58.200 0.040 0.000 0.852 36 S CB 2.513 65.718 63.200 0.008 0.000 1.119 36 S HN -0.759 7.534 8.310 -0.028 0.000 0.465 37 V N 3.146 123.159 119.914 0.165 0.000 3.096 37 V HA 0.905 5.238 4.120 0.046 -0.185 0.319 37 V C -0.887 175.251 176.094 0.073 0.000 1.103 37 V CA -1.935 60.423 62.300 0.096 0.000 1.016 37 V CB 3.779 35.681 31.823 0.131 0.000 1.090 37 V HN 0.478 8.750 8.190 0.137 0.000 0.449 38 K N 0.327 120.644 120.400 -0.139 0.000 2.580 38 K HA 0.305 4.587 4.320 -0.064 0.000 0.288 38 K C -2.869 173.609 176.600 -0.204 0.000 1.041 38 K CA -1.405 54.807 56.287 -0.124 0.000 0.855 38 K CB 3.538 35.952 32.500 -0.143 0.000 1.543 38 K HN 0.616 8.596 8.250 -0.450 0.000 0.388 39 D N -0.894 119.416 120.400 -0.150 0.000 2.804 39 D HA 0.180 4.885 4.640 -0.133 -0.145 0.209 39 D C -1.520 174.721 176.300 -0.099 0.000 1.314 39 D CA 0.147 54.079 54.000 -0.115 0.000 0.894 39 D CB 1.724 42.484 40.800 -0.067 0.000 1.615 39 D HN 0.062 8.348 8.370 -0.141 0.000 0.571 40 I N 4.879 125.395 120.570 -0.089 0.000 2.833 40 I HA 0.161 4.284 4.170 -0.078 0.000 0.286 40 I C -0.471 175.619 176.117 -0.046 0.000 1.287 40 I CA -0.844 60.409 61.300 -0.078 0.000 1.046 40 I CB 0.446 38.384 38.000 -0.104 0.000 1.612 40 I HN 0.071 8.102 8.210 -0.080 0.130 0.585 41 S N 4.279 119.959 115.700 -0.033 0.000 3.968 41 S HA -0.347 4.115 4.470 -0.013 0.000 0.373 41 S C 0.370 174.969 174.600 -0.001 0.000 0.974 41 S CA 0.494 58.684 58.200 -0.015 0.000 1.124 41 S CB -0.975 62.215 63.200 -0.016 0.000 0.862 41 S HN 0.505 8.952 8.310 -0.036 -0.159 0.492 42 G N -0.373 108.429 108.800 0.004 0.000 2.320 42 G HA2 -0.505 3.474 3.960 0.031 0.000 0.242 42 G HA3 -0.505 3.475 3.960 0.033 0.000 0.242 42 G C -0.849 174.074 174.900 0.038 0.000 1.033 42 G CA 0.062 45.178 45.100 0.026 0.000 0.620 42 G HN -0.018 8.510 8.290 -0.005 -0.241 0.517 43 R N 3.792 124.302 120.500 0.016 0.000 2.878 43 R HA -0.060 4.319 4.340 0.065 0.000 0.239 43 R C -0.496 175.789 176.300 -0.025 0.000 1.515 43 R CA -1.028 55.084 56.100 0.021 0.000 1.210 43 R CB -1.277 29.024 30.300 0.002 0.000 1.209 43 R HN -0.378 7.696 8.270 -0.001 0.196 0.610 44 K N 5.330 125.728 120.400 -0.004 0.000 2.379 44 K HA -0.128 4.154 4.320 -0.235 -0.103 0.284 44 K C -1.567 174.798 176.600 -0.391 0.000 1.044 44 K CA 0.770 56.935 56.287 -0.203 0.000 0.974 44 K CB 0.791 33.242 32.500 -0.083 0.000 0.962 44 K HN -0.319 7.966 8.250 0.088 0.017 0.474 45 L N 2.955 123.855 121.223 -0.539 0.000 2.325 45 L HA 0.527 4.995 4.340 -0.033 -0.149 0.278 45 L C -1.263 175.353 176.870 -0.423 0.000 1.023 45 L CA -1.497 53.191 54.840 -0.252 0.000 0.811 45 L CB 2.955 44.977 42.059 -0.063 0.000 1.249 45 L HN -0.675 7.128 8.230 -0.464 0.148 0.431 46 F N -0.457 119.759 119.950 0.442 0.000 2.562 46 F HA 0.481 5.392 4.527 0.243 -0.237 0.319 46 F C -0.732 175.108 175.800 0.067 0.000 1.154 46 F CA -1.779 56.365 58.000 0.240 0.000 0.931 46 F CB 3.360 42.431 39.000 0.119 0.000 1.198 46 F HN -0.034 8.594 8.300 0.548 0.000 0.444 47 Y N 6.092 126.146 120.300 -0.410 0.000 2.627 47 Y HA 0.114 4.345 4.550 -0.770 -0.143 0.347 47 Y C -1.211 174.467 175.900 -0.370 0.000 1.099 47 Y CA -1.188 56.438 58.100 -0.790 0.000 1.408 47 Y CB -0.550 37.075 38.460 -1.392 0.000 1.247 47 Y HN 0.785 8.837 8.280 -0.200 0.108 0.506 48 V N 1.320 120.993 119.914 -0.401 0.000 2.716 48 V HA 0.720 4.921 4.120 -0.276 -0.247 0.304 48 V C -1.821 173.930 176.094 -0.571 0.000 1.053 48 V CA -2.550 59.530 62.300 -0.367 0.000 0.984 48 V CB 2.532 34.231 31.823 -0.208 0.000 1.021 48 V HN -0.153 7.858 8.190 -0.299 0.000 0.467 49 H N 5.039 123.800 119.070 -0.516 0.000 2.727 49 H HA 0.383 4.515 4.556 -0.707 0.000 0.330 49 H C -1.368 173.794 175.328 -0.277 0.000 0.986 49 H CA -2.027 53.718 56.048 -0.506 0.000 1.251 49 H CB 2.527 32.055 29.762 -0.390 0.000 1.493 49 H HN -0.171 8.051 8.280 -0.224 -0.077 0.515 50 Y N 6.714 126.719 120.300 -0.491 0.000 2.717 50 Y HA -0.144 4.418 4.550 -0.269 -0.174 0.330 50 Y C 0.758 176.297 175.900 -0.602 0.000 1.217 50 Y CA 0.175 58.029 58.100 -0.410 0.000 1.506 50 Y CB -0.423 37.891 38.460 -0.243 0.000 1.268 50 Y HN 0.500 8.229 8.280 -0.918 0.000 0.561 51 I N 0.096 120.567 120.570 -0.165 0.000 2.503 51 I HA 0.269 4.315 4.170 -0.206 0.000 0.277 51 I C -1.649 174.456 176.117 -0.021 0.000 1.078 51 I CA -1.048 60.171 61.300 -0.135 0.000 1.184 51 I CB -0.919 37.029 38.000 -0.086 0.000 1.353 51 I HN 0.654 8.735 8.210 -0.043 0.104 0.490 52 D N 7.414 127.822 120.400 0.013 0.000 2.127 52 D HA -0.009 4.695 4.640 0.108 0.000 0.167 52 D C -0.862 175.550 176.300 0.186 0.000 1.210 52 D CA 0.711 54.764 54.000 0.088 0.000 0.976 52 D CB 2.053 42.878 40.800 0.042 0.000 1.975 52 D HN 0.015 8.381 8.370 -0.005 0.000 0.527 53 F N 2.412 122.352 119.950 -0.017 0.000 2.143 53 F HA -0.350 4.177 4.527 -0.000 0.000 0.233 53 F C -1.432 174.367 175.800 -0.002 0.000 1.034 53 F CA 1.890 59.885 58.000 -0.008 0.000 0.907 53 F CB -0.372 38.620 39.000 -0.015 0.000 1.175 53 F HN 0.264 8.725 8.300 0.267 0.000 0.775 54 N N 2.359 121.059 118.700 -0.000 0.000 4.107 54 N HA -0.003 4.759 4.740 0.036 0.000 0.213 54 N C -0.615 174.904 175.510 0.015 0.000 1.216 54 N CA -0.679 52.390 53.050 0.032 0.000 0.925 54 N CB 1.423 39.958 38.487 0.079 0.000 1.541 54 N HN -0.399 7.922 8.380 -0.098 0.000 0.524 55 R N 0.765 121.282 120.500 0.029 0.000 2.052 55 R HA -0.019 4.319 4.340 -0.004 0.000 0.224 55 R C -0.424 175.919 176.300 0.070 0.000 1.149 55 R CA 1.217 57.331 56.100 0.024 0.000 0.962 55 R CB 0.663 30.970 30.300 0.012 0.000 0.856 55 R HN 0.400 8.693 8.270 0.038 0.000 0.433 56 R N -3.260 117.300 120.500 0.099 0.000 3.070 56 R HA 0.043 4.546 4.340 0.272 0.000 0.249 56 R C -2.367 174.002 176.300 0.115 0.000 1.124 56 R CA -0.101 56.069 56.100 0.117 0.000 1.111 56 R CB 0.139 30.437 30.300 -0.003 0.000 1.268 56 R HN -0.528 7.795 8.270 0.088 0.000 0.466 57 L N 1.386 122.713 121.223 0.173 0.000 3.327 57 L HA 0.219 4.615 4.340 0.094 0.000 0.168 57 L C -0.619 176.256 176.870 0.008 0.000 1.196 57 L CA -0.062 54.845 54.840 0.112 0.000 0.848 57 L CB 1.333 43.494 42.059 0.170 0.000 1.459 57 L HN 0.213 8.641 8.230 0.330 0.000 0.574 58 D N -2.193 118.158 120.400 -0.081 0.000 7.535 58 D HA -0.314 4.091 4.640 -0.646 -0.153 0.259 58 D C -1.280 174.781 176.300 -0.398 0.000 2.071 58 D CA 1.348 55.054 54.000 -0.489 0.000 1.897 58 D CB -0.459 40.061 40.800 -0.467 0.000 0.821 58 D HN -0.413 8.001 8.370 0.074 0.000 0.521 59 E N -0.500 119.344 120.200 -0.593 0.000 2.390 59 E HA 0.274 4.809 4.350 0.308 0.000 0.280 59 E C -1.770 174.810 176.600 -0.033 0.000 0.992 59 E CA -1.926 54.431 56.400 -0.071 0.000 0.790 59 E CB 3.007 32.706 29.700 -0.001 0.000 1.248 59 E HN 0.082 7.920 8.360 -0.869 0.000 0.447 60 W N -0.010 121.450 121.300 0.268 0.000 2.170 60 W HA 0.079 5.086 4.660 0.317 -0.157 0.336 60 W C 0.212 176.808 176.519 0.129 0.000 1.283 60 W CA 0.972 58.457 57.345 0.234 0.000 1.224 60 W CB 0.917 30.475 29.460 0.163 0.000 1.132 60 W HN 0.167 8.743 8.180 0.660 0.000 0.571 61 V N -6.109 114.036 119.914 0.385 0.000 3.084 61 V HA 0.595 4.857 4.120 0.237 0.000 0.311 61 V C -1.976 174.341 176.094 0.371 0.000 1.311 61 V CA -3.447 59.025 62.300 0.287 0.000 1.062 61 V CB 2.376 34.312 31.823 0.188 0.000 1.113 61 V HN 0.470 8.840 8.190 0.471 0.102 0.468 62 T N -5.896 108.845 114.554 0.312 0.000 2.910 62 T HA 0.493 5.134 4.350 0.485 0.000 0.287 62 T C 0.162 175.083 174.700 0.369 0.000 1.050 62 T CA -2.676 59.643 62.100 0.365 0.000 1.011 62 T CB 2.997 71.998 68.868 0.221 0.000 1.195 62 T HN -0.298 8.077 8.240 0.224 0.000 0.540 63 H N 1.688 120.928 119.070 0.283 0.000 2.357 63 H HA -0.342 4.182 4.556 -0.054 0.000 0.301 63 H C 1.763 177.151 175.328 0.099 0.000 1.082 63 H CA 3.255 59.376 56.048 0.121 0.000 1.342 63 H CB 0.162 30.025 29.762 0.169 0.000 1.389 63 H HN 0.639 9.227 8.280 0.513 0.000 0.511 64 E N -1.692 118.472 120.200 -0.060 0.000 2.187 64 E HA -0.324 3.848 4.350 -0.296 0.000 0.199 64 E C 0.332 176.961 176.600 0.048 0.000 1.004 64 E CA 2.419 58.755 56.400 -0.107 0.000 0.813 64 E CB -1.302 28.384 29.700 -0.024 0.000 0.736 64 E HN 0.515 8.908 8.360 0.055 0.000 0.468 65 R N -3.209 117.346 120.500 0.092 0.000 2.173 65 R HA -0.015 4.379 4.340 0.090 0.000 0.208 65 R C 0.456 176.894 176.300 0.229 0.000 1.035 65 R CA 0.378 56.546 56.100 0.112 0.000 1.004 65 R CB 0.613 30.936 30.300 0.039 0.000 0.917 65 R HN -0.589 7.616 8.270 0.105 0.128 0.462 66 L N 0.246 121.570 121.223 0.169 0.000 2.485 66 L HA -0.092 4.312 4.340 0.107 0.000 0.279 66 L C -1.019 175.959 176.870 0.181 0.000 1.124 66 L CA 0.080 54.998 54.840 0.129 0.000 0.888 66 L CB -0.026 42.020 42.059 -0.021 0.000 1.217 66 L HN -0.232 7.943 8.230 0.153 0.147 0.464 67 D N 5.851 126.356 120.400 0.174 0.000 2.631 67 D HA 0.112 4.799 4.640 0.078 0.000 0.227 67 D C 0.654 176.975 176.300 0.035 0.000 1.146 67 D CA -1.958 52.091 54.000 0.081 0.000 1.009 67 D CB -0.700 40.089 40.800 -0.019 0.000 1.057 67 D HN 0.312 8.801 8.370 0.199 0.000 0.509 68 L N 0.195 121.452 121.223 0.056 0.000 2.263 68 L HA -0.395 3.955 4.340 0.017 0.000 0.216 68 L C 1.828 178.722 176.870 0.040 0.000 1.111 68 L CA 2.511 57.377 54.840 0.043 0.000 0.773 68 L CB -0.758 41.337 42.059 0.060 0.000 0.906 68 L HN -0.419 7.838 8.230 0.104 0.035 0.439 69 K N -2.533 117.874 120.400 0.013 0.000 2.515 69 K HA -0.116 4.208 4.320 0.007 0.000 0.196 69 K C 0.692 177.277 176.600 -0.025 0.000 1.038 69 K CA 1.851 58.130 56.287 -0.013 0.000 0.967 69 K CB -0.129 32.343 32.500 -0.047 0.000 0.780 69 K HN -0.366 7.960 8.250 0.008 -0.071 0.483 70 K N -3.543 116.845 120.400 -0.020 0.000 2.619 70 K HA 0.219 4.530 4.320 -0.015 0.000 0.201 70 K C -1.307 175.298 176.600 0.008 0.000 1.090 70 K CA -0.863 55.413 56.287 -0.018 0.000 1.063 70 K CB 1.274 33.742 32.500 -0.052 0.000 0.810 70 K HN 0.239 8.275 8.250 -0.009 0.208 0.506 71 I N 1.142 121.727 120.570 0.026 0.000 3.060 71 I HA -0.119 4.230 4.170 -0.026 -0.194 0.285 71 I C -0.410 175.742 176.117 0.059 0.000 1.190 71 I CA 0.555 61.866 61.300 0.018 0.000 1.363 71 I CB 1.195 39.210 38.000 0.024 0.000 1.396 71 I HN -0.113 8.003 8.210 0.038 0.118 0.607 72 Q N 2.993 122.811 119.800 0.030 0.000 3.449 72 Q HA 0.095 4.514 4.340 0.132 0.000 0.272 72 Q C -1.592 174.461 176.000 0.089 0.000 0.787 72 Q CA -1.313 54.536 55.803 0.078 0.000 0.904 72 Q CB 1.220 29.980 28.738 0.036 0.000 1.536 72 Q HN -0.025 8.205 8.270 -0.066 0.000 0.387 73 F N 0.848 120.796 119.950 -0.004 0.000 2.641 73 F HA -0.225 4.301 4.527 -0.002 0.000 0.350 73 F C -0.344 175.457 175.800 0.002 0.000 1.120 73 F CA 0.129 58.128 58.000 -0.002 0.000 1.348 73 F CB -0.333 38.665 39.000 -0.002 0.000 1.005 73 F HN -0.237 8.397 8.300 0.557 0.000 0.621 74 P HA -0.006 4.458 4.420 0.073 0.000 0.276 74 P C -0.801 176.563 177.300 0.107 0.000 1.244 74 P CA -0.511 62.648 63.100 0.098 0.000 0.801 74 P CB 0.609 32.347 31.700 0.063 0.000 1.006 75 K N 2.175 122.615 120.400 0.068 0.000 2.403 75 K HA 0.067 4.422 4.320 0.057 0.000 0.235 75 K C -0.657 175.967 176.600 0.040 0.000 1.142 75 K CA -0.695 55.623 56.287 0.052 0.000 1.114 75 K CB -1.148 31.376 32.500 0.039 0.000 1.777 75 K HN 0.208 8.490 8.250 0.054 0.000 0.424 76 K N 2.829 123.256 120.400 0.046 0.000 2.297 76 K HA -0.066 4.272 4.320 0.031 0.000 0.286 76 K C -0.168 176.448 176.600 0.026 0.000 1.053 76 K CA 0.209 56.517 56.287 0.035 0.000 0.940 76 K CB 0.503 33.027 32.500 0.041 0.000 1.019 76 K HN 0.043 8.294 8.250 0.059 0.034 0.475 77 E N 1.621 121.833 120.200 0.020 0.000 8.052 77 E HA -0.303 4.055 4.350 0.014 0.000 0.466 77 E C -1.402 175.206 176.600 0.013 0.000 0.765 77 E CA 0.121 56.530 56.400 0.015 0.000 1.332 77 E CB 0.407 30.115 29.700 0.014 0.000 0.986 77 E HN 0.188 8.560 8.360 0.020 0.000 0.275 78 A N 2.698 125.524 122.820 0.010 0.000 2.531 78 A HA -0.152 4.173 4.320 0.009 0.000 0.236 78 A C -0.240 177.347 177.584 0.006 0.000 1.062 78 A CA 0.384 52.426 52.037 0.008 0.000 0.760 78 A CB 0.541 19.545 19.000 0.006 0.000 0.995 78 A HN 0.095 8.250 8.150 0.009 0.000 0.501 79 K N 3.218 123.621 120.400 0.004 0.000 2.250 79 K HA 0.077 4.396 4.320 -0.001 0.000 0.280 79 K C -0.268 176.331 176.600 -0.002 0.000 1.098 79 K CA -0.251 56.036 56.287 -0.000 0.000 0.916 79 K CB -0.793 31.706 32.500 -0.002 0.000 1.209 79 K HN 0.136 8.389 8.250 0.005 0.000 0.461 80 T N 4.978 119.531 114.554 -0.002 0.000 2.957 80 T HA 0.362 4.710 4.350 -0.004 0.000 0.336 80 T C -2.256 172.442 174.700 -0.003 0.000 1.462 80 T CA -1.396 60.702 62.100 -0.003 0.000 1.073 80 T CB 1.362 70.229 68.868 -0.001 0.000 1.319 80 T HN -0.178 8.061 8.240 -0.002 0.000 0.485 81 P HA 0.604 5.021 4.420 -0.005 0.000 0.302 81 P C -1.951 175.347 177.300 -0.003 0.000 1.301 81 P CA -0.902 62.195 63.100 -0.004 0.000 0.745 81 P CB 0.665 32.362 31.700 -0.005 0.000 1.331 82 S N -2.839 112.859 115.700 -0.003 0.000 2.354 82 S HA -0.009 4.460 4.470 -0.001 0.000 0.306 82 S C -1.160 173.439 174.600 -0.002 0.000 0.900 82 S CA 0.137 58.336 58.200 -0.002 0.000 0.921 82 S CB 0.479 63.679 63.200 -0.001 0.000 1.209 82 S HN -0.280 8.028 8.310 -0.003 0.000 0.433 83 G N 4.552 113.351 108.800 -0.002 0.000 2.193 83 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.275 83 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.275 83 G C -2.090 172.810 174.900 -0.001 0.000 0.882 83 G CA -0.391 44.709 45.100 -0.002 0.000 1.135 83 G HN 0.010 8.299 8.290 -0.002 0.000 0.349 84 P HA 0.016 4.435 4.420 -0.001 0.000 0.282 84 P C -1.230 176.069 177.300 -0.001 0.000 1.274 84 P CA -0.345 62.755 63.100 -0.001 0.000 0.770 84 P CB 0.853 32.553 31.700 -0.001 0.000 0.867 85 S N 3.510 119.210 115.700 -0.000 0.000 2.475 85 S HA 0.163 4.633 4.470 -0.000 0.000 0.298 85 S C -1.055 173.545 174.600 0.000 0.000 1.119 85 S CA -0.467 57.733 58.200 -0.000 0.000 1.085 85 S CB 1.134 64.334 63.200 0.000 0.000 1.028 85 S HN 0.007 8.317 8.310 -0.000 0.000 0.489 86 S N 4.199 119.899 115.700 0.000 0.000 3.098 86 S HA -0.173 4.298 4.470 0.000 0.000 0.805 86 S C -0.459 174.141 174.600 0.000 0.000 0.883 86 S CA 0.677 58.877 58.200 0.000 0.000 1.384 86 S CB -0.315 62.885 63.200 0.000 0.000 1.040 86 S HN 0.237 8.547 8.310 -0.000 0.000 0.525 87 G N 0.000 108.800 108.800 0.000 0.000 5.446 87 G HA2 0.000 nan 3.960 nan 0.000 0.244 87 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 87 G CA 0.000 45.100 45.100 0.000 0.000 0.502 87 G HN 0.000 8.290 8.290 0.000 0.000 0.925