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 1m8l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEQAPEDQGP QREPYNDWTL ELLEELKNEA VRHFPRIWLH SLGQHIYETY DATA SEQUENCE GDTWTGVEAL IRILQQLLFI HFRIGCRHSR IGIIQQRRTR NGASKS 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 4.508 4.480 0.047 0.000 0.227 1 M C 0.000 176.362 176.300 0.103 0.000 1.140 1 M CA 0.000 55.332 55.300 0.053 0.000 0.988 1 M CB 0.000 32.625 32.600 0.041 0.000 1.302 2 E N 0.643 120.906 120.200 0.106 0.000 2.620 2 E HA 0.089 4.601 4.350 0.270 0.000 0.255 2 E C -0.216 176.453 176.600 0.114 0.000 1.346 2 E CA -0.326 56.159 56.400 0.142 0.000 1.013 2 E CB 0.602 30.341 29.700 0.064 0.000 1.131 2 E HN 0.147 8.548 8.360 0.070 0.000 0.608 3 Q N -0.394 119.438 119.800 0.054 0.000 3.141 3 Q HA -0.079 4.303 4.340 0.070 0.000 0.304 3 Q C -0.742 175.249 176.000 -0.016 0.000 1.305 3 Q CA -0.497 55.315 55.803 0.016 0.000 0.929 3 Q CB -1.974 26.718 28.738 -0.076 0.000 1.701 3 Q HN 0.257 8.516 8.270 -0.019 0.000 0.483 4 A N 2.272 125.096 122.820 0.006 0.000 2.515 4 A HA 0.017 4.611 4.320 -0.016 -0.283 0.263 4 A C -0.845 176.732 177.584 -0.012 0.000 1.096 4 A CA -1.417 50.617 52.037 -0.006 0.000 0.769 4 A CB -0.107 18.897 19.000 0.006 0.000 1.040 4 A HN -0.365 7.727 8.150 0.029 0.075 0.505 5 P HA 0.150 4.556 4.420 -0.023 0.000 0.293 5 P C -0.665 176.625 177.300 -0.018 0.000 1.304 5 P CA -1.241 61.844 63.100 -0.025 0.000 0.767 5 P CB 0.862 32.539 31.700 -0.038 0.000 1.247 6 E N -0.405 119.785 120.200 -0.017 0.000 2.012 6 E HA -0.304 4.040 4.350 -0.010 0.000 0.197 6 E C 0.621 177.212 176.600 -0.014 0.000 1.007 6 E CA 2.226 58.619 56.400 -0.013 0.000 0.816 6 E CB -0.124 29.568 29.700 -0.013 0.000 0.762 6 E HN 0.145 8.493 8.360 -0.019 0.000 0.451 7 D N -0.233 120.156 120.400 -0.018 0.000 2.508 7 D HA -0.027 4.604 4.640 -0.015 0.000 0.224 7 D C -1.123 175.164 176.300 -0.021 0.000 1.171 7 D CA -0.530 53.459 54.000 -0.018 0.000 1.006 7 D CB -0.693 40.096 40.800 -0.019 0.000 1.073 7 D HN -0.137 8.221 8.370 -0.020 0.000 0.513 8 Q N 5.947 125.737 119.800 -0.017 0.000 2.337 8 Q HA -0.079 4.247 4.340 -0.023 0.000 0.255 8 Q C -0.093 175.896 176.000 -0.019 0.000 1.205 8 Q CA -0.037 55.755 55.803 -0.018 0.000 0.902 8 Q CB -0.498 28.233 28.738 -0.012 0.000 1.433 8 Q HN -0.362 7.874 8.270 -0.014 0.026 0.471 9 G N 6.242 115.027 108.800 -0.024 0.000 2.508 9 G HA2 0.271 4.219 3.960 -0.020 0.000 0.278 9 G HA3 0.271 4.214 3.960 -0.028 0.000 0.278 9 G C -1.480 173.407 174.900 -0.023 0.000 1.389 9 G CA -1.465 43.620 45.100 -0.024 0.000 1.050 9 G HN -0.412 7.860 8.290 -0.030 0.000 0.522 10 P HA -0.041 4.370 4.420 -0.015 0.000 0.237 10 P C -1.612 175.672 177.300 -0.026 0.000 1.788 10 P CA -0.334 62.754 63.100 -0.019 0.000 1.061 10 P CB -1.872 29.819 31.700 -0.016 0.000 1.967 11 Q N 3.332 123.115 119.800 -0.030 0.000 2.664 11 Q HA -0.083 4.226 4.340 -0.053 0.000 0.223 11 Q C -0.978 175.002 176.000 -0.033 0.000 1.298 11 Q CA -0.950 54.828 55.803 -0.042 0.000 0.965 11 Q CB -0.309 28.400 28.738 -0.049 0.000 1.510 11 Q HN -0.147 8.058 8.270 -0.025 0.050 0.567 12 R N 6.785 127.268 120.500 -0.029 0.000 2.351 12 R HA -0.112 4.225 4.340 -0.006 0.000 0.321 12 R C -0.581 175.710 176.300 -0.015 0.000 1.182 12 R CA -0.455 55.637 56.100 -0.014 0.000 1.011 12 R CB -0.834 29.461 30.300 -0.008 0.000 1.048 12 R HN -0.194 8.057 8.270 -0.032 0.000 0.490 13 E N 3.152 123.348 120.200 -0.007 0.000 2.966 13 E HA -0.329 4.031 4.350 0.017 0.000 0.153 13 E C -1.715 174.871 176.600 -0.024 0.000 1.949 13 E CA 0.090 56.493 56.400 0.004 0.000 0.672 13 E CB -1.712 28.003 29.700 0.025 0.000 1.072 13 E HN -0.219 8.139 8.360 -0.002 0.000 0.344 14 P HA -0.180 4.146 4.420 -0.157 0.000 0.211 14 P C -0.472 176.767 177.300 -0.102 0.000 1.179 14 P CA 1.930 64.915 63.100 -0.192 0.000 0.910 14 P CB 0.278 31.739 31.700 -0.399 0.000 0.785 15 Y N -4.550 115.813 120.300 0.105 0.000 2.330 15 Y HA -0.216 4.363 4.550 0.049 0.000 0.341 15 Y C 1.252 177.090 175.900 -0.103 0.000 1.278 15 Y CA 0.221 58.319 58.100 -0.003 0.000 1.453 15 Y CB -0.183 38.221 38.460 -0.093 0.000 1.342 15 Y HN -0.517 7.620 8.280 -0.238 0.000 0.590 16 N N 0.512 119.154 118.700 -0.096 0.000 2.740 16 N HA -0.391 4.068 4.740 -0.468 0.000 0.248 16 N C -1.819 173.683 175.510 -0.014 0.000 1.062 16 N CA 0.780 53.695 53.050 -0.225 0.000 0.704 16 N CB -0.815 37.538 38.487 -0.223 0.000 0.968 16 N HN 0.293 8.586 8.380 -0.144 0.000 0.547 17 D N -3.834 116.590 120.400 0.040 0.000 2.167 17 D HA -0.114 4.580 4.640 0.090 0.000 0.191 17 D C 0.119 176.512 176.300 0.155 0.000 1.452 17 D CA 1.273 55.327 54.000 0.090 0.000 1.235 17 D CB 0.047 40.888 40.800 0.067 0.000 2.541 17 D HN -0.724 7.725 8.370 0.037 -0.057 0.275 18 W N 1.735 123.002 121.300 -0.056 0.000 2.358 18 W HA -0.232 4.404 4.660 -0.040 0.000 0.303 18 W C 1.198 177.710 176.519 -0.013 0.000 1.208 18 W CA 3.740 61.056 57.345 -0.049 0.000 1.274 18 W CB 0.419 29.816 29.460 -0.104 0.000 1.138 18 W HN 0.309 8.640 8.180 0.252 0.000 0.515 19 T N 0.508 115.054 114.554 -0.012 0.000 2.635 19 T HA -0.490 3.679 4.350 -0.302 0.000 0.267 19 T C 2.225 176.906 174.700 -0.032 0.000 1.040 19 T CA 4.492 66.498 62.100 -0.157 0.000 1.156 19 T CB -0.578 68.145 68.868 -0.241 0.000 0.863 19 T HN -0.148 8.146 8.240 0.090 0.000 0.430 20 L N -0.971 120.285 121.223 0.054 0.000 2.201 20 L HA -0.339 4.089 4.340 0.148 0.000 0.212 20 L C 1.993 178.921 176.870 0.096 0.000 1.105 20 L CA 3.053 57.965 54.840 0.119 0.000 0.775 20 L CB -0.696 41.457 42.059 0.157 0.000 0.913 20 L HN -0.194 7.984 8.230 0.044 0.078 0.440 21 E N 0.391 120.657 120.200 0.111 0.000 2.072 21 E HA -0.221 4.191 4.350 0.105 0.000 0.190 21 E C 2.611 179.272 176.600 0.102 0.000 0.982 21 E CA 2.926 59.402 56.400 0.126 0.000 0.803 21 E CB -0.405 29.415 29.700 0.200 0.000 0.755 21 E HN -0.400 7.917 8.360 0.130 0.122 0.453 22 L N -0.366 120.894 121.223 0.061 0.000 2.046 22 L HA -0.279 4.091 4.340 0.050 0.000 0.208 22 L C 2.460 179.333 176.870 0.005 0.000 1.077 22 L CA 2.999 57.841 54.840 0.004 0.000 0.747 22 L CB -0.243 41.729 42.059 -0.145 0.000 0.896 22 L HN 0.316 8.567 8.230 0.036 0.000 0.432 23 L N -0.458 120.769 121.223 0.008 0.000 1.970 23 L HA -0.456 3.887 4.340 0.004 0.000 0.212 23 L C 1.575 178.466 176.870 0.035 0.000 1.071 23 L CA 3.859 58.712 54.840 0.022 0.000 0.751 23 L CB -0.591 41.499 42.059 0.052 0.000 0.889 23 L HN 0.134 8.366 8.230 0.004 0.000 0.432 24 E N -2.359 117.872 120.200 0.051 0.000 2.147 24 E HA -0.486 3.896 4.350 0.053 0.000 0.199 24 E C 2.745 179.378 176.600 0.055 0.000 1.005 24 E CA 3.306 59.740 56.400 0.056 0.000 0.810 24 E CB -0.662 29.077 29.700 0.065 0.000 0.736 24 E HN -0.103 8.183 8.360 0.060 0.111 0.460 25 E N 0.212 120.446 120.200 0.056 0.000 2.028 25 E HA -0.252 4.135 4.350 0.061 0.000 0.191 25 E C 2.573 179.204 176.600 0.052 0.000 0.988 25 E CA 2.974 59.408 56.400 0.058 0.000 0.799 25 E CB -0.025 29.713 29.700 0.063 0.000 0.755 25 E HN -0.336 7.942 8.360 0.057 0.117 0.447 26 L N -1.464 119.782 121.223 0.039 0.000 2.131 26 L HA -0.360 4.007 4.340 0.046 0.000 0.210 26 L C 2.111 179.001 176.870 0.034 0.000 1.092 26 L CA 2.892 57.752 54.840 0.033 0.000 0.759 26 L CB -0.326 41.739 42.059 0.010 0.000 0.903 26 L HN 0.070 8.319 8.230 0.032 0.000 0.435 27 K N -0.372 120.049 120.400 0.034 0.000 2.025 27 K HA -0.428 3.909 4.320 0.028 0.000 0.207 27 K C 2.016 178.652 176.600 0.060 0.000 1.049 27 K CA 3.726 60.037 56.287 0.040 0.000 0.933 27 K CB -0.263 32.261 32.500 0.040 0.000 0.714 27 K HN 0.402 8.655 8.250 0.034 0.018 0.438 28 N N -0.295 118.443 118.700 0.063 0.000 2.069 28 N HA -0.330 4.454 4.740 0.073 0.000 0.191 28 N C 2.038 177.596 175.510 0.080 0.000 1.031 28 N CA 3.163 56.255 53.050 0.070 0.000 0.852 28 N CB -0.453 38.073 38.487 0.064 0.000 1.018 28 N HN -0.117 8.189 8.380 0.057 0.108 0.423 29 E N -0.084 120.164 120.200 0.080 0.000 2.049 29 E HA -0.373 4.038 4.350 0.101 0.000 0.198 29 E C 1.975 178.640 176.600 0.110 0.000 1.007 29 E CA 3.198 59.657 56.400 0.099 0.000 0.809 29 E CB -0.123 29.640 29.700 0.104 0.000 0.749 29 E HN 0.024 8.427 8.360 0.071 0.000 0.450 30 A N -0.765 122.103 122.820 0.079 0.000 1.858 30 A HA -0.303 4.035 4.320 0.029 0.000 0.216 30 A C 1.850 179.500 177.584 0.111 0.000 1.190 30 A CA 3.114 55.175 52.037 0.040 0.000 0.617 30 A CB -0.531 18.441 19.000 -0.047 0.000 0.827 30 A HN -0.209 7.980 8.150 0.065 0.000 0.443 31 V N -0.142 119.854 119.914 0.137 0.000 2.594 31 V HA -0.301 4.194 4.120 0.264 -0.217 0.253 31 V C 1.430 177.616 176.094 0.153 0.000 1.069 31 V CA 2.668 65.075 62.300 0.178 0.000 1.082 31 V CB -0.727 31.182 31.823 0.144 0.000 0.680 31 V HN 0.158 8.412 8.190 0.107 0.000 0.469 32 R N -1.134 119.444 120.500 0.129 0.000 2.080 32 R HA -0.383 4.014 4.340 0.095 0.000 0.236 32 R C 2.149 178.540 176.300 0.150 0.000 1.137 32 R CA 3.286 59.455 56.100 0.116 0.000 0.943 32 R CB -0.119 30.239 30.300 0.097 0.000 0.846 32 R HN -0.281 8.040 8.270 0.119 0.021 0.431 33 H N -2.665 116.418 119.070 0.021 0.000 2.436 33 H HA -0.094 4.434 4.556 -0.047 0.000 0.294 33 H C -0.516 174.861 175.328 0.083 0.000 1.048 33 H CA 1.363 57.389 56.048 -0.035 0.000 1.353 33 H CB 1.024 30.653 29.762 -0.223 0.000 1.414 33 H HN -0.756 7.652 8.280 0.214 0.000 0.536 34 F N 0.848 120.750 119.950 -0.081 0.000 2.449 34 F HA 0.441 4.872 4.527 -0.160 0.000 0.329 34 F C -2.469 173.327 175.800 -0.007 0.000 1.245 34 F CA -3.536 54.399 58.000 -0.108 0.000 1.193 34 F CB 1.258 40.187 39.000 -0.118 0.000 1.425 34 F HN -0.023 8.243 8.300 0.251 0.184 0.544 35 P HA 0.232 4.752 4.420 0.082 -0.051 0.237 35 P C -1.285 175.977 177.300 -0.063 0.000 1.788 35 P CA 0.015 63.135 63.100 0.033 0.000 1.061 35 P CB -1.101 30.612 31.700 0.022 0.000 1.967 36 R N 2.818 123.270 120.500 -0.080 0.000 2.167 36 R HA 0.016 4.216 4.340 -0.233 0.000 0.201 36 R C 0.621 176.931 176.300 0.016 0.000 1.024 36 R CA 0.178 56.180 56.100 -0.163 0.000 1.053 36 R CB 1.413 31.459 30.300 -0.424 0.000 0.987 36 R HN 0.272 8.524 8.270 0.043 0.045 0.493 37 I N -2.496 118.141 120.570 0.111 0.000 3.980 37 I HA -0.407 3.848 4.170 0.143 0.000 0.136 37 I C 0.160 176.429 176.117 0.253 0.000 0.389 37 I CA 1.644 63.028 61.300 0.141 0.000 1.252 37 I CB -1.676 36.361 38.000 0.061 0.000 1.115 37 I HN 0.064 8.355 8.210 0.135 0.000 0.198 38 W N 0.687 122.016 121.300 0.048 0.000 2.305 38 W HA -0.422 4.280 4.660 0.069 0.000 0.308 38 W C 0.717 177.322 176.519 0.143 0.000 1.226 38 W CA 3.482 60.877 57.345 0.084 0.000 1.253 38 W CB -0.821 28.679 29.460 0.067 0.000 1.146 38 W HN -0.041 8.207 8.180 0.329 0.129 0.507 39 L N -3.115 118.229 121.223 0.201 0.000 2.054 39 L HA -0.676 3.609 4.340 -0.093 0.000 0.220 39 L C 2.279 179.175 176.870 0.042 0.000 1.081 39 L CA 3.616 58.488 54.840 0.053 0.000 0.780 39 L CB -0.789 41.350 42.059 0.134 0.000 0.893 39 L HN -0.355 8.066 8.230 0.342 0.013 0.438 40 H N -1.689 117.410 119.070 0.047 0.000 2.293 40 H HA -0.328 4.241 4.556 0.021 0.000 0.300 40 H C 2.400 177.758 175.328 0.049 0.000 1.082 40 H CA 3.693 59.766 56.048 0.041 0.000 1.308 40 H CB 0.203 29.998 29.762 0.054 0.000 1.375 40 H HN -0.265 8.070 8.280 0.280 0.113 0.495 41 S N 0.025 115.879 115.700 0.255 0.000 2.383 41 S HA -0.290 4.504 4.470 0.239 -0.180 0.229 41 S C 2.345 177.018 174.600 0.122 0.000 1.030 41 S CA 3.548 61.881 58.200 0.222 0.000 1.002 41 S CB -0.266 63.118 63.200 0.306 0.000 0.829 41 S HN -0.687 7.817 8.310 0.324 0.000 0.467 42 L N -0.258 120.966 121.223 0.001 0.000 2.083 42 L HA -0.314 4.059 4.340 0.054 0.000 0.209 42 L C 2.139 178.999 176.870 -0.017 0.000 1.083 42 L CA 2.880 57.684 54.840 -0.060 0.000 0.752 42 L CB -0.612 41.252 42.059 -0.325 0.000 0.899 42 L HN 0.488 8.690 8.230 -0.047 0.000 0.433 43 G N -1.928 106.823 108.800 -0.081 0.000 2.421 43 G HA2 -0.411 3.488 3.960 -0.101 0.000 0.216 43 G HA3 -0.411 3.445 3.960 -0.173 0.000 0.216 43 G C 1.172 176.042 174.900 -0.050 0.000 1.171 43 G CA 1.788 46.824 45.100 -0.107 0.000 0.775 43 G HN -0.447 7.693 8.290 -0.101 0.090 0.543 44 Q N 1.349 121.119 119.800 -0.050 0.000 2.061 44 Q HA -0.458 3.891 4.340 0.015 0.000 0.204 44 Q C 2.362 178.449 176.000 0.145 0.000 0.984 44 Q CA 3.173 58.998 55.803 0.038 0.000 0.846 44 Q CB -0.047 28.725 28.738 0.057 0.000 0.902 44 Q HN -0.232 7.979 8.270 -0.098 0.000 0.421 45 H N 0.764 119.871 119.070 0.061 0.000 2.352 45 H HA -0.209 4.554 4.556 0.078 -0.160 0.299 45 H C 2.352 177.730 175.328 0.083 0.000 1.097 45 H CA 2.675 58.767 56.048 0.073 0.000 1.311 45 H CB -0.072 29.732 29.762 0.070 0.000 1.377 45 H HN -0.128 8.287 8.280 0.225 0.000 0.504 46 I N -0.554 119.973 120.570 -0.071 0.000 2.614 46 I HA -0.505 3.616 4.170 -0.082 0.000 0.258 46 I C 1.204 177.321 176.117 -0.000 0.000 1.189 46 I CA 3.298 64.568 61.300 -0.050 0.000 1.462 46 I CB -0.227 37.744 38.000 -0.048 0.000 1.092 46 I HN 0.056 8.111 8.210 0.043 0.181 0.442 47 Y N 0.358 120.605 120.300 -0.088 0.000 2.373 47 Y HA -0.418 4.236 4.550 -0.078 -0.151 0.293 47 Y C 1.245 177.106 175.900 -0.066 0.000 1.129 47 Y CA 3.283 61.338 58.100 -0.076 0.000 1.226 47 Y CB -0.278 38.136 38.460 -0.076 0.000 1.000 47 Y HN 0.034 8.257 8.280 0.131 0.136 0.549 48 E N -1.490 118.636 120.200 -0.124 0.000 2.046 48 E HA -0.264 3.970 4.350 -0.194 0.000 0.190 48 E C 1.695 178.154 176.600 -0.236 0.000 0.982 48 E CA 2.371 58.671 56.400 -0.167 0.000 0.800 48 E CB 0.007 29.681 29.700 -0.042 0.000 0.756 48 E HN -0.380 7.821 8.360 -0.035 0.137 0.449 49 T N -0.092 114.295 114.554 -0.278 0.000 2.812 49 T HA -0.225 3.945 4.350 -0.300 0.000 0.264 49 T C 1.120 175.623 174.700 -0.327 0.000 1.042 49 T CA 3.534 65.443 62.100 -0.320 0.000 1.140 49 T CB 0.614 69.243 68.868 -0.397 0.000 0.870 49 T HN -0.109 7.933 8.240 -0.330 0.000 0.445 50 Y N -2.309 117.842 120.300 -0.248 0.000 2.673 50 Y HA -0.011 4.433 4.550 -0.177 0.000 0.278 50 Y C 0.078 175.817 175.900 -0.267 0.000 1.127 50 Y CA 0.520 58.493 58.100 -0.213 0.000 1.261 50 Y CB 3.021 41.374 38.460 -0.178 0.000 1.412 50 Y HN -0.160 8.025 8.280 0.033 0.115 0.496 51 G N -1.925 106.769 108.800 -0.176 0.000 2.226 51 G HA2 -0.343 3.199 3.960 -0.959 0.000 0.176 51 G HA3 -0.343 3.401 3.960 -0.360 0.000 0.176 51 G C -0.893 173.937 174.900 -0.116 0.000 1.042 51 G CA -0.090 44.773 45.100 -0.397 0.000 0.732 51 G HN -0.262 7.962 8.290 -0.110 0.000 0.494 52 D N -1.625 118.756 120.400 -0.032 0.000 2.692 52 D HA -0.397 4.136 4.640 -0.178 0.000 0.233 52 D C -0.511 175.569 176.300 -0.367 0.000 1.172 52 D CA 1.368 55.283 54.000 -0.142 0.000 0.636 52 D CB -1.192 39.573 40.800 -0.060 0.000 1.028 52 D HN -0.323 8.037 8.370 -0.017 0.000 0.419 53 T N -1.832 112.538 114.554 -0.306 0.000 2.930 53 T HA -0.065 3.988 4.350 -0.495 0.000 0.306 53 T C 1.189 175.648 174.700 -0.402 0.000 1.045 53 T CA 1.320 63.207 62.100 -0.355 0.000 1.134 53 T CB 0.750 69.562 68.868 -0.093 0.000 0.961 53 T HN -0.237 7.887 8.240 -0.180 0.008 0.545 54 W N 3.731 124.987 121.300 -0.075 0.000 2.341 54 W HA -0.346 4.253 4.660 -0.102 0.000 0.283 54 W C 1.545 177.980 176.519 -0.139 0.000 1.215 54 W CA 3.549 60.835 57.345 -0.098 0.000 1.211 54 W CB -0.992 28.424 29.460 -0.073 0.000 1.131 54 W HN 0.485 8.247 8.180 -0.698 0.000 0.552 55 T N 0.645 115.205 114.554 0.010 0.000 2.643 55 T HA -0.345 3.998 4.350 -0.012 0.000 0.264 55 T C 2.134 176.639 174.700 -0.325 0.000 1.045 55 T CA 4.963 67.024 62.100 -0.064 0.000 1.155 55 T CB -0.735 68.161 68.868 0.046 0.000 0.863 55 T HN -0.086 8.109 8.240 0.007 0.049 0.420 56 G N 1.059 109.418 108.800 -0.734 0.000 2.422 56 G HA2 -0.195 2.621 3.960 -1.907 0.000 0.218 56 G HA3 -0.195 2.736 3.960 -1.716 0.000 0.218 56 G C 1.336 175.879 174.900 -0.595 0.000 1.140 56 G CA 1.779 46.075 45.100 -1.340 0.000 0.775 56 G HN -0.643 7.246 8.290 -0.533 0.082 0.545 57 V N 3.037 122.741 119.914 -0.349 0.000 2.270 57 V HA -0.481 3.521 4.120 -0.197 0.000 0.245 57 V C 2.057 178.074 176.094 -0.129 0.000 1.043 57 V CA 4.707 66.896 62.300 -0.185 0.000 1.014 57 V CB -0.265 31.510 31.823 -0.081 0.000 0.645 57 V HN 0.138 8.108 8.190 -0.333 0.020 0.447 58 E N -1.087 119.058 120.200 -0.091 0.000 2.085 58 E HA -0.409 3.906 4.350 -0.058 0.000 0.194 58 E C 2.406 178.945 176.600 -0.101 0.000 0.994 58 E CA 3.052 59.408 56.400 -0.073 0.000 0.801 58 E CB -0.581 29.091 29.700 -0.047 0.000 0.743 58 E HN -0.309 8.011 8.360 -0.067 0.000 0.453 59 A N -0.372 122.361 122.820 -0.146 0.000 1.865 59 A HA -0.259 4.014 4.320 -0.078 0.000 0.217 59 A C 2.198 179.710 177.584 -0.120 0.000 1.191 59 A CA 3.032 54.992 52.037 -0.128 0.000 0.623 59 A CB -0.734 18.161 19.000 -0.175 0.000 0.826 59 A HN 0.131 8.166 8.150 -0.191 0.000 0.444 60 L N -1.022 120.101 121.223 -0.165 0.000 2.012 60 L HA -0.299 3.963 4.340 -0.130 0.000 0.210 60 L C 1.969 178.765 176.870 -0.124 0.000 1.073 60 L CA 2.984 57.736 54.840 -0.147 0.000 0.748 60 L CB -0.190 41.767 42.059 -0.169 0.000 0.891 60 L HN -0.112 7.872 8.230 -0.226 0.111 0.431 61 I N -1.766 118.741 120.570 -0.106 0.000 2.286 61 I HA -0.493 3.623 4.170 -0.089 0.000 0.248 61 I C 2.292 178.363 176.117 -0.076 0.000 1.115 61 I CA 3.201 64.450 61.300 -0.084 0.000 1.392 61 I CB -1.417 36.545 38.000 -0.064 0.000 1.065 61 I HN -0.081 8.063 8.210 -0.111 0.000 0.418 62 R N 0.335 120.792 120.500 -0.072 0.000 2.073 62 R HA -0.247 4.057 4.340 -0.060 0.000 0.234 62 R C 2.553 178.820 176.300 -0.054 0.000 1.134 62 R CA 2.662 58.726 56.100 -0.061 0.000 0.952 62 R CB -0.757 29.509 30.300 -0.055 0.000 0.850 62 R HN -0.021 8.121 8.270 -0.079 0.081 0.433 63 I N -0.014 120.523 120.570 -0.056 0.000 2.252 63 I HA -0.401 3.756 4.170 -0.021 0.000 0.245 63 I C 1.846 177.926 176.117 -0.061 0.000 1.102 63 I CA 4.104 65.379 61.300 -0.042 0.000 1.385 63 I CB -0.134 37.845 38.000 -0.035 0.000 1.064 63 I HN -0.034 8.137 8.210 -0.066 0.000 0.414 64 L N -0.119 121.040 121.223 -0.106 0.000 2.027 64 L HA -0.421 3.820 4.340 -0.165 0.000 0.206 64 L C 1.744 178.532 176.870 -0.138 0.000 1.074 64 L CA 3.707 58.454 54.840 -0.155 0.000 0.745 64 L CB -0.924 41.025 42.059 -0.183 0.000 0.898 64 L HN 0.313 8.476 8.230 -0.110 0.000 0.433 65 Q N -0.479 119.273 119.800 -0.081 0.000 2.061 65 Q HA -0.514 3.820 4.340 -0.009 0.000 0.204 65 Q C 2.410 178.430 176.000 0.032 0.000 0.984 65 Q CA 3.595 59.384 55.803 -0.023 0.000 0.846 65 Q CB -0.202 28.522 28.738 -0.024 0.000 0.902 65 Q HN 0.389 8.504 8.270 -0.078 0.108 0.421 66 Q N -0.004 119.802 119.800 0.010 0.000 2.030 66 Q HA -0.303 4.095 4.340 0.096 0.000 0.204 66 Q C 2.312 178.350 176.000 0.063 0.000 0.986 66 Q CA 2.456 58.294 55.803 0.058 0.000 0.843 66 Q CB -0.646 28.102 28.738 0.018 0.000 0.904 66 Q HN -0.308 7.948 8.270 -0.023 0.000 0.420 67 L N -0.720 120.495 121.223 -0.014 0.000 2.043 67 L HA -0.371 3.898 4.340 -0.119 0.000 0.212 67 L C 2.008 178.751 176.870 -0.213 0.000 1.075 67 L CA 3.058 57.849 54.840 -0.082 0.000 0.752 67 L CB -0.277 41.808 42.059 0.042 0.000 0.891 67 L HN -0.070 8.042 8.230 -0.016 0.108 0.432 68 L N -1.665 119.473 121.223 -0.142 0.000 1.976 68 L HA -0.498 3.731 4.340 -0.184 0.000 0.209 68 L C 2.018 178.951 176.870 0.104 0.000 1.071 68 L CA 3.185 57.960 54.840 -0.109 0.000 0.746 68 L CB -0.138 41.861 42.059 -0.099 0.000 0.890 68 L HN 0.081 8.049 8.230 -0.118 0.191 0.432 69 F N -0.261 119.724 119.950 0.058 0.000 2.147 69 F HA -0.484 4.171 4.527 0.214 0.000 0.301 69 F C 1.640 177.474 175.800 0.056 0.000 1.084 69 F CA 3.652 61.710 58.000 0.097 0.000 1.268 69 F CB -0.168 38.838 39.000 0.011 0.000 1.009 69 F HN 0.096 8.439 8.300 0.256 0.110 0.486 70 I N -1.709 118.743 120.570 -0.196 0.000 2.142 70 I HA -0.630 3.327 4.170 -0.355 0.000 0.240 70 I C 1.579 177.587 176.117 -0.181 0.000 1.078 70 I CA 4.631 65.757 61.300 -0.289 0.000 1.343 70 I CB -0.656 37.182 38.000 -0.270 0.000 1.046 70 I HN -0.263 7.889 8.210 -0.082 0.009 0.405 71 H N -1.366 117.717 119.070 0.021 0.000 2.495 71 H HA -0.154 4.401 4.556 -0.001 0.000 0.287 71 H C 2.517 177.911 175.328 0.111 0.000 1.033 71 H CA 1.487 57.558 56.048 0.038 0.000 1.307 71 H CB -0.706 29.093 29.762 0.061 0.000 1.401 71 H HN -0.658 7.325 8.280 -0.495 0.000 0.555 72 F N 1.877 121.863 119.950 0.059 0.000 2.219 72 F HA 0.014 4.735 4.527 0.323 0.000 0.294 72 F C 1.571 177.355 175.800 -0.027 0.000 1.086 72 F CA 0.470 58.548 58.000 0.129 0.000 1.330 72 F CB -0.054 39.034 39.000 0.147 0.000 1.047 72 F HN 0.545 8.841 8.300 0.234 0.144 0.495 73 R N 0.561 121.030 120.500 -0.052 0.000 2.070 73 R HA -0.366 3.864 4.340 -0.182 0.000 0.233 73 R C 2.410 178.714 176.300 0.007 0.000 1.137 73 R CA 4.049 60.035 56.100 -0.189 0.000 0.945 73 R CB -0.100 29.902 30.300 -0.496 0.000 0.845 73 R HN -0.027 8.029 8.270 -0.184 0.103 0.430 74 I N -2.144 118.436 120.570 0.016 0.000 2.163 74 I HA -0.420 3.809 4.170 0.099 0.000 0.243 74 I C 1.940 178.137 176.117 0.133 0.000 1.085 74 I CA 3.548 64.862 61.300 0.023 0.000 1.347 74 I CB -0.244 37.682 38.000 -0.124 0.000 1.044 74 I HN 0.021 8.211 8.210 -0.034 0.000 0.408 75 G N -1.730 107.168 108.800 0.163 0.000 2.442 75 G HA2 -0.376 3.681 3.960 0.160 0.000 0.219 75 G HA3 -0.376 3.785 3.960 0.265 -0.042 0.219 75 G C 0.206 175.229 174.900 0.204 0.000 1.141 75 G CA 2.001 47.223 45.100 0.204 0.000 0.763 75 G HN -0.159 8.114 8.290 0.174 0.121 0.554 76 C N -0.226 119.195 119.300 0.201 0.000 2.462 76 C HA -0.260 4.285 4.460 0.141 0.000 0.278 76 C C 0.922 175.980 174.990 0.114 0.000 1.253 76 C CA 1.612 60.714 59.018 0.140 0.000 1.713 76 C CB 0.121 27.913 27.740 0.086 0.000 2.049 76 C HN -0.175 7.981 8.230 0.211 0.200 0.477 77 R N -0.309 120.277 120.500 0.142 0.000 2.078 77 R HA -0.138 4.227 4.340 0.042 0.000 0.224 77 R C 0.560 176.913 176.300 0.088 0.000 1.149 77 R CA 1.479 57.642 56.100 0.105 0.000 0.916 77 R CB 0.225 30.611 30.300 0.144 0.000 0.821 77 R HN -0.563 7.806 8.270 0.166 0.000 0.434 78 H N -0.811 118.279 119.070 0.034 0.000 2.764 78 H HA 0.059 4.630 4.556 0.026 0.000 0.341 78 H C 0.429 175.780 175.328 0.039 0.000 1.072 78 H CA 0.485 56.553 56.048 0.033 0.000 1.444 78 H CB -0.026 29.755 29.762 0.032 0.000 1.458 78 H HN -0.047 8.625 8.280 0.654 0.000 0.572 79 S N 2.305 118.086 115.700 0.135 0.000 2.351 79 S HA -0.381 4.138 4.470 0.082 0.000 0.220 79 S C 0.811 175.467 174.600 0.093 0.000 1.035 79 S CA 2.325 60.580 58.200 0.091 0.000 1.031 79 S CB 0.410 63.646 63.200 0.059 0.000 0.928 79 S HN 0.319 8.692 8.310 0.105 0.000 0.433 80 R N -0.889 119.667 120.500 0.094 0.000 3.022 80 R HA -0.304 4.068 4.340 0.054 0.000 0.248 80 R C -0.914 175.411 176.300 0.042 0.000 0.874 80 R CA 0.317 56.456 56.100 0.064 0.000 0.626 80 R CB -1.369 28.967 30.300 0.061 0.000 1.255 80 R HN 0.005 8.341 8.270 0.110 0.000 0.496 81 I N 1.740 122.330 120.570 0.034 0.000 2.426 81 I HA -0.231 3.955 4.170 0.027 0.000 0.282 81 I C 0.046 176.168 176.117 0.008 0.000 1.064 81 I CA 0.350 61.663 61.300 0.023 0.000 2.047 81 I CB -2.161 35.852 38.000 0.021 0.000 1.497 81 I HN 0.206 8.438 8.210 0.037 0.000 0.899 82 G N 2.866 111.666 108.800 0.001 0.000 2.246 82 G HA2 -0.357 3.586 3.960 -0.029 0.000 0.273 82 G HA3 -0.357 3.592 3.960 -0.019 0.000 0.273 82 G C -0.623 174.265 174.900 -0.021 0.000 1.055 82 G CA 0.360 45.449 45.100 -0.018 0.000 0.851 82 G HN 0.147 8.364 8.290 0.008 0.078 0.500 83 I N -1.200 119.362 120.570 -0.013 0.000 2.204 83 I HA -0.034 4.128 4.170 -0.014 0.000 0.285 83 I C -0.428 175.671 176.117 -0.030 0.000 1.112 83 I CA -0.701 60.592 61.300 -0.012 0.000 1.502 83 I CB -1.779 36.226 38.000 0.009 0.000 1.499 83 I HN -0.137 7.970 8.210 -0.004 0.101 0.661 84 I N 2.041 122.583 120.570 -0.047 0.000 2.193 84 I HA -0.285 3.835 4.170 -0.082 0.000 0.240 84 I C 0.428 176.511 176.117 -0.055 0.000 1.084 84 I CA 1.422 62.681 61.300 -0.068 0.000 1.365 84 I CB 0.307 38.256 38.000 -0.085 0.000 1.064 84 I HN -0.602 7.516 8.210 -0.044 0.066 0.410 85 Q N -0.246 119.528 119.800 -0.043 0.000 2.364 85 Q HA -0.144 4.174 4.340 -0.037 0.000 0.267 85 Q C 0.627 176.614 176.000 -0.022 0.000 0.999 85 Q CA -0.146 55.637 55.803 -0.033 0.000 0.886 85 Q CB 1.155 29.875 28.738 -0.029 0.000 1.243 85 Q HN -0.087 8.158 8.270 -0.042 0.000 0.415 86 Q N 2.412 122.202 119.800 -0.017 0.000 2.096 86 Q HA -0.294 4.043 4.340 -0.004 0.000 0.208 86 Q C 0.012 176.013 176.000 0.001 0.000 0.993 86 Q CA 2.147 57.946 55.803 -0.006 0.000 0.862 86 Q CB 0.080 28.815 28.738 -0.004 0.000 0.915 86 Q HN 0.257 8.515 8.270 -0.020 0.000 0.416 87 R N -1.345 119.154 120.500 -0.003 0.000 2.536 87 R HA 0.124 4.467 4.340 0.004 0.000 0.279 87 R C -1.208 175.090 176.300 -0.003 0.000 1.001 87 R CA -1.194 54.905 56.100 -0.001 0.000 1.027 87 R CB 0.836 31.134 30.300 -0.002 0.000 1.096 87 R HN -0.509 7.757 8.270 -0.007 0.000 0.502 88 R N 0.780 121.279 120.500 -0.000 0.000 2.070 88 R HA -0.215 4.123 4.340 -0.004 0.000 0.233 88 R C 0.683 176.979 176.300 -0.006 0.000 1.137 88 R CA 2.575 58.673 56.100 -0.002 0.000 0.945 88 R CB -0.131 30.170 30.300 0.001 0.000 0.845 88 R HN 0.409 8.681 8.270 0.003 0.000 0.430 89 T N -3.575 110.976 114.554 -0.005 0.000 2.673 89 T HA -0.132 4.213 4.350 -0.008 0.000 0.248 89 T C 0.398 175.092 174.700 -0.010 0.000 1.080 89 T CA 0.755 62.851 62.100 -0.007 0.000 1.203 89 T CB 0.290 69.155 68.868 -0.005 0.000 0.893 89 T HN -0.451 7.788 8.240 -0.003 0.000 0.404 90 R N 1.705 122.200 120.500 -0.009 0.000 2.533 90 R HA 0.156 4.617 4.340 -0.013 -0.129 0.288 90 R C -1.829 174.466 176.300 -0.009 0.000 1.039 90 R CA -1.678 54.416 56.100 -0.010 0.000 0.909 90 R CB 2.289 32.583 30.300 -0.009 0.000 1.195 90 R HN -0.375 7.891 8.270 -0.006 0.000 0.438 91 N N 2.967 121.661 118.700 -0.011 0.000 2.329 91 N HA -0.239 4.496 4.740 -0.008 0.000 0.237 91 N C 1.033 176.538 175.510 -0.007 0.000 1.258 91 N CA 0.791 53.835 53.050 -0.010 0.000 0.866 91 N CB 0.070 38.549 38.487 -0.014 0.000 1.102 91 N HN -0.136 8.508 8.380 -0.014 -0.272 0.440 92 G N 2.110 110.907 108.800 -0.005 0.000 5.452 92 G HA2 -0.598 3.361 3.960 -0.002 0.000 0.310 92 G HA3 -0.598 3.359 3.960 -0.004 0.000 0.310 92 G C -0.097 174.802 174.900 -0.002 0.000 1.392 92 G CA 1.159 46.256 45.100 -0.004 0.000 0.942 92 G HN 0.590 9.216 8.290 -0.005 -0.339 0.776 93 A N 0.943 123.761 122.820 -0.003 0.000 2.071 93 A HA -0.444 3.874 4.320 -0.003 0.000 0.352 93 A C -0.801 176.782 177.584 -0.001 0.000 1.707 93 A CA 1.985 54.021 52.037 -0.002 0.000 1.053 93 A CB -1.211 17.788 19.000 -0.002 0.000 1.473 93 A HN -0.104 8.004 8.150 -0.004 0.040 0.701 94 S N -0.523 115.177 115.700 -0.000 0.000 2.543 94 S HA 0.099 4.569 4.470 0.000 0.000 0.271 94 S C -0.933 173.668 174.600 0.002 0.000 1.148 94 S CA -0.186 58.015 58.200 0.001 0.000 0.914 94 S CB 1.184 64.384 63.200 0.001 0.000 1.096 94 S HN -0.208 8.078 8.310 0.000 0.025 0.471 95 K N 2.911 123.312 120.400 0.002 0.000 3.653 95 K HA -0.287 4.034 4.320 0.003 0.000 0.275 95 K C -0.153 176.449 176.600 0.003 0.000 0.962 95 K CA 0.087 56.375 56.287 0.003 0.000 0.773 95 K CB -0.412 32.090 32.500 0.004 0.000 1.463 95 K HN 0.415 8.666 8.250 0.001 0.000 0.450 96 S N 0.000 115.701 115.700 0.002 0.000 2.498 96 S HA 0.000 4.615 4.470 0.002 -0.144 0.327 96 S CA 0.000 58.201 58.200 0.002 0.000 1.107 96 S CB 0.000 63.200 63.200 0.001 0.000 0.593 96 S HN 0.000 8.311 8.310 0.002 0.000 0.517