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 2kqp_1_A DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLcGSD LVEALYLVcG ERGFFYTKPT RREAEDLQVG QVELGGGPGA DATA SEQUENCE GSLQPLALEG SLQKRGIVEQ ccTSIcSLYQ LENYcN 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 F HA 0.000 4.484 4.527 -0.071 0.000 0.279 1 F C 0.000 175.758 175.800 -0.069 0.000 0.967 1 F CA 0.000 57.952 58.000 -0.080 0.000 1.383 1 F CB 0.000 38.929 39.000 -0.118 0.000 1.145 2 V N 2.793 122.387 119.914 -0.533 0.000 2.686 2 V HA 0.215 4.248 4.120 -0.145 0.000 0.295 2 V C -1.513 174.565 176.094 -0.026 0.000 1.057 2 V CA -0.879 61.271 62.300 -0.250 0.000 1.012 2 V CB 1.312 32.928 31.823 -0.344 0.000 1.006 2 V HN 0.117 7.427 8.190 -1.468 0.000 0.477 3 N N 5.598 124.289 118.700 -0.015 0.000 2.518 3 N HA 0.091 4.856 4.740 0.042 0.000 0.254 3 N C -1.448 174.034 175.510 -0.048 0.000 0.979 3 N CA -0.791 52.258 53.050 -0.001 0.000 0.930 3 N CB 0.833 39.314 38.487 -0.010 0.000 1.152 3 N HN 0.197 8.552 8.380 -0.041 0.000 0.505 4 Q N 0.695 120.457 119.800 -0.065 0.000 2.590 4 Q HA 0.061 4.356 4.340 -0.074 0.000 0.295 4 Q C -1.864 174.060 176.000 -0.127 0.000 0.973 4 Q CA -1.331 54.431 55.803 -0.069 0.000 0.768 4 Q CB 3.619 32.360 28.738 0.005 0.000 1.479 4 Q HN 0.363 8.613 8.270 -0.034 0.000 0.419 5 H N 0.405 119.486 119.070 0.018 0.000 3.089 5 H HA 0.206 5.150 4.556 0.024 -0.373 0.262 5 H C -0.078 175.265 175.328 0.024 0.000 1.160 5 H CA 0.045 56.105 56.048 0.021 0.000 1.482 5 H CB -0.542 29.229 29.762 0.015 0.000 1.511 5 H HN 0.206 8.639 8.280 0.254 0.000 0.483 6 L N 4.534 125.814 121.223 0.096 0.000 2.307 6 L HA 0.067 4.454 4.340 0.077 0.000 0.282 6 L C -1.273 175.655 176.870 0.097 0.000 1.051 6 L CA -0.308 54.583 54.840 0.084 0.000 0.804 6 L CB 0.884 42.986 42.059 0.073 0.000 1.197 6 L HN 0.016 8.279 8.230 0.056 0.000 0.431 7 c N 1.369 120.024 118.600 0.092 0.000 3.018 7 c HA 0.340 4.997 4.570 0.146 0.000 0.393 7 c C 1.509 175.667 174.090 0.114 0.000 2.195 7 c CA -1.706 54.692 56.329 0.114 0.000 1.696 7 c CB 2.932 45.488 42.510 0.077 0.000 2.455 7 c HN -0.269 8.220 8.230 0.071 -0.217 0.478 8 G N 0.664 109.510 108.800 0.078 0.000 2.649 8 G HA2 -0.470 3.248 3.960 -0.404 0.000 0.220 8 G HA3 -0.470 3.396 3.960 -0.158 0.000 0.220 8 G C 1.182 175.946 174.900 -0.228 0.000 1.189 8 G CA 3.103 48.101 45.100 -0.171 0.000 0.777 8 G HN 0.712 9.062 8.290 0.100 0.000 0.602 9 S N 0.178 115.816 115.700 -0.103 0.000 2.325 9 S HA -0.198 4.202 4.470 -0.115 0.000 0.214 9 S C 0.921 175.497 174.600 -0.040 0.000 1.031 9 S CA 2.975 61.125 58.200 -0.082 0.000 0.972 9 S CB -0.016 63.153 63.200 -0.051 0.000 0.908 9 S HN -0.094 8.180 8.310 -0.060 0.000 0.453 10 D N 2.868 123.263 120.400 -0.008 0.000 2.087 10 D HA -0.254 4.384 4.640 -0.003 0.000 0.192 10 D C 2.416 178.738 176.300 0.035 0.000 0.993 10 D CA 3.095 57.101 54.000 0.010 0.000 0.828 10 D CB -0.450 40.361 40.800 0.019 0.000 0.968 10 D HN 0.106 8.473 8.370 -0.005 0.000 0.448 11 L N 0.271 121.539 121.223 0.076 0.000 2.013 11 L HA -0.371 4.032 4.340 0.104 0.000 0.212 11 L C 1.429 178.369 176.870 0.117 0.000 1.073 11 L CA 3.374 58.294 54.840 0.133 0.000 0.753 11 L CB -0.368 41.837 42.059 0.243 0.000 0.890 11 L HN 0.278 8.538 8.230 0.078 0.016 0.432 12 V N -1.091 118.880 119.914 0.094 0.000 2.231 12 V HA -0.651 3.544 4.120 0.125 0.000 0.250 12 V C 1.911 177.960 176.094 -0.075 0.000 1.058 12 V CA 4.600 66.913 62.300 0.021 0.000 1.022 12 V CB -0.564 31.230 31.823 -0.047 0.000 0.640 12 V HN -0.728 7.484 8.190 0.036 0.000 0.445 13 E N -0.872 119.324 120.200 -0.007 0.000 2.012 13 E HA -0.457 3.958 4.350 0.110 0.000 0.197 13 E C 2.046 178.682 176.600 0.059 0.000 1.007 13 E CA 3.313 59.744 56.400 0.051 0.000 0.816 13 E CB -0.337 29.382 29.700 0.030 0.000 0.762 13 E HN -0.168 8.186 8.360 -0.009 0.000 0.451 14 A N -0.296 122.558 122.820 0.056 0.000 1.869 14 A HA -0.346 4.104 4.320 0.217 0.000 0.218 14 A C 2.400 180.051 177.584 0.112 0.000 1.203 14 A CA 3.200 55.344 52.037 0.177 0.000 0.638 14 A CB -0.854 18.277 19.000 0.218 0.000 0.831 14 A HN 0.448 8.512 8.150 0.041 0.111 0.450 15 L N -2.033 119.153 121.223 -0.062 0.000 1.990 15 L HA -0.492 3.765 4.340 -0.138 0.000 0.213 15 L C 2.285 178.929 176.870 -0.378 0.000 1.072 15 L CA 3.262 57.952 54.840 -0.251 0.000 0.755 15 L CB -0.252 41.554 42.059 -0.421 0.000 0.889 15 L HN 0.623 8.706 8.230 -0.038 0.124 0.432 16 Y N -0.115 119.792 120.300 -0.656 0.000 2.165 16 Y HA -0.506 3.775 4.550 -0.448 0.000 0.286 16 Y C 1.997 177.822 175.900 -0.124 0.000 1.155 16 Y CA 3.306 61.158 58.100 -0.414 0.000 1.164 16 Y CB -0.074 38.242 38.460 -0.239 0.000 0.978 16 Y HN 0.216 8.049 8.280 -0.465 0.168 0.513 17 L N -5.773 115.373 121.223 -0.128 0.000 2.187 17 L HA -0.322 3.875 4.340 -0.238 0.000 0.213 17 L C 1.337 178.155 176.870 -0.087 0.000 1.100 17 L CA 1.925 56.703 54.840 -0.102 0.000 0.765 17 L CB -0.299 41.827 42.059 0.113 0.000 0.904 17 L HN 0.466 8.507 8.230 0.025 0.204 0.437 18 V N -2.195 117.661 119.914 -0.097 0.000 2.484 18 V HA -0.212 3.850 4.120 -0.097 0.000 0.236 18 V C 0.575 176.588 176.094 -0.135 0.000 1.062 18 V CA 1.891 64.117 62.300 -0.123 0.000 1.081 18 V CB 1.095 32.812 31.823 -0.177 0.000 0.751 18 V HN -0.331 7.619 8.190 -0.102 0.179 0.484 19 c N -1.606 116.918 118.600 -0.127 0.000 3.206 19 c HA -0.194 4.357 4.570 -0.032 0.000 0.294 19 c C 1.507 175.561 174.090 -0.059 0.000 1.244 19 c CA 2.434 58.738 56.329 -0.042 0.000 1.787 19 c CB -1.098 41.456 42.510 0.074 0.000 2.096 19 c HN 0.378 8.410 8.230 -0.155 0.105 0.449 20 G N -1.531 107.262 108.800 -0.012 0.000 2.565 20 G HA2 -0.551 3.447 3.960 0.064 0.000 0.295 20 G HA3 -0.551 3.194 3.960 -0.358 0.000 0.295 20 G C 0.540 175.509 174.900 0.116 0.000 1.165 20 G CA 1.625 46.677 45.100 -0.080 0.000 0.977 20 G HN -0.095 8.272 8.290 0.127 0.000 0.546 21 E N 4.967 125.194 120.200 0.044 0.000 2.339 21 E HA -0.393 4.018 4.350 0.100 0.000 0.201 21 E C 0.858 177.498 176.600 0.067 0.000 1.015 21 E CA 1.765 58.206 56.400 0.068 0.000 0.841 21 E CB -0.703 29.017 29.700 0.033 0.000 0.754 21 E HN 0.421 8.763 8.360 -0.029 0.000 0.508 22 R N -1.335 119.198 120.500 0.055 0.000 2.057 22 R HA -0.169 4.193 4.340 0.038 0.000 0.229 22 R C 0.894 177.215 176.300 0.034 0.000 1.136 22 R CA 1.221 57.345 56.100 0.040 0.000 0.952 22 R CB 0.851 31.162 30.300 0.019 0.000 0.848 22 R HN -0.718 7.403 8.270 0.042 0.175 0.430 23 G N -1.566 107.262 108.800 0.046 0.000 2.932 23 G HA2 -0.272 3.683 3.960 -0.009 0.000 0.180 23 G HA3 -0.272 3.660 3.960 -0.046 0.000 0.180 23 G C -1.513 173.063 174.900 -0.541 0.000 1.072 23 G CA -0.662 44.383 45.100 -0.091 0.000 0.997 23 G HN -0.477 7.898 8.290 0.141 0.000 0.541 24 F N -1.069 118.648 119.950 -0.389 0.000 2.467 24 F HA 0.227 4.300 4.527 -0.756 0.000 0.362 24 F C -0.915 174.616 175.800 -0.449 0.000 1.090 24 F CA -2.326 55.372 58.000 -0.503 0.000 1.202 24 F CB -0.176 38.758 39.000 -0.110 0.000 1.113 24 F HN -0.631 7.940 8.300 0.452 0.000 0.541 25 F N 5.161 125.087 119.950 -0.039 0.000 2.335 25 F HA 0.025 4.386 4.527 -0.277 0.000 0.365 25 F C -0.859 174.974 175.800 0.056 0.000 1.122 25 F CA -1.662 56.275 58.000 -0.105 0.000 1.151 25 F CB -0.814 38.168 39.000 -0.030 0.000 1.282 25 F HN -0.023 7.630 8.300 -1.080 0.000 0.513 26 Y N 6.677 127.017 120.300 0.067 0.000 2.721 26 Y HA -0.246 4.454 4.550 0.250 0.000 0.329 26 Y C -0.156 175.823 175.900 0.131 0.000 1.211 26 Y CA 1.194 59.401 58.100 0.178 0.000 1.512 26 Y CB 0.966 39.533 38.460 0.178 0.000 1.249 26 Y HN 0.067 8.392 8.280 0.074 0.000 0.549 27 T N 6.073 120.548 114.554 -0.130 0.000 2.893 27 T HA 0.224 4.623 4.350 0.080 0.000 0.291 27 T C -1.812 172.835 174.700 -0.087 0.000 1.028 27 T CA -1.234 60.854 62.100 -0.019 0.000 0.995 27 T CB 2.162 71.038 68.868 0.013 0.000 1.051 27 T HN -0.004 7.955 8.240 -0.469 0.000 0.470 28 K N 2.036 122.447 120.400 0.019 0.000 2.707 28 K HA 0.322 4.628 4.320 -0.023 0.000 0.283 28 K C -2.345 174.276 176.600 0.036 0.000 1.105 28 K CA -1.505 54.797 56.287 0.025 0.000 1.018 28 K CB 0.308 32.874 32.500 0.109 0.000 1.315 28 K HN 0.024 8.304 8.250 0.050 0.000 0.495 29 P HA -0.142 4.292 4.420 0.024 0.000 0.219 29 P C 0.326 177.642 177.300 0.026 0.000 1.146 29 P CA 0.685 63.798 63.100 0.022 0.000 0.808 29 P CB 0.203 31.913 31.700 0.017 0.000 0.779 30 T N -0.655 113.917 114.554 0.029 0.000 3.826 30 T HA -0.084 4.281 4.350 0.024 0.000 0.239 30 T C 0.339 175.060 174.700 0.035 0.000 1.007 30 T CA -0.464 61.654 62.100 0.030 0.000 1.171 30 T CB -0.787 68.100 68.868 0.031 0.000 1.153 30 T HN -0.172 8.060 8.240 0.028 0.024 0.854 31 R N 5.610 126.129 120.500 0.031 0.000 2.210 31 R HA -0.058 4.305 4.340 0.039 0.000 0.203 31 R C 0.295 176.610 176.300 0.024 0.000 1.010 31 R CA 1.102 57.221 56.100 0.031 0.000 1.008 31 R CB 0.466 30.783 30.300 0.027 0.000 0.923 31 R HN 0.185 8.438 8.270 0.026 0.032 0.469 32 R N -0.483 120.029 120.500 0.021 0.000 2.672 32 R HA 0.106 4.456 4.340 0.017 0.000 0.228 32 R C -1.158 175.151 176.300 0.015 0.000 1.501 32 R CA -0.346 55.764 56.100 0.016 0.000 1.514 32 R CB -0.128 30.180 30.300 0.013 0.000 1.489 32 R HN -0.216 8.035 8.270 0.021 0.031 0.747 33 E N 0.930 121.140 120.200 0.017 0.000 2.694 33 E HA -0.160 4.199 4.350 0.015 0.000 0.250 33 E C -0.380 176.227 176.600 0.012 0.000 0.963 33 E CA 0.498 56.907 56.400 0.015 0.000 0.949 33 E CB 0.465 30.175 29.700 0.016 0.000 0.911 33 E HN 0.061 8.433 8.360 0.019 0.000 0.500 34 A N 6.665 129.491 122.820 0.010 0.000 2.791 34 A HA -0.108 4.217 4.320 0.008 0.000 0.212 34 A C 0.311 177.900 177.584 0.008 0.000 1.976 34 A CA 0.552 52.594 52.037 0.008 0.000 0.920 34 A CB 0.233 19.237 19.000 0.008 0.000 1.800 34 A HN 0.307 8.463 8.150 0.011 0.000 0.773 35 E N -4.765 115.438 120.200 0.007 0.000 3.562 35 E HA -0.399 3.954 4.350 0.005 0.000 0.298 35 E C -0.685 175.918 176.600 0.005 0.000 0.830 35 E CA 1.515 57.919 56.400 0.006 0.000 1.013 35 E CB -2.287 27.416 29.700 0.006 0.000 1.510 35 E HN 0.260 8.624 8.360 0.006 0.000 0.463 36 D N -2.551 117.852 120.400 0.006 0.000 2.367 36 D HA -0.062 4.580 4.640 0.004 0.000 0.207 36 D C -1.050 175.253 176.300 0.004 0.000 1.034 36 D CA 1.145 55.148 54.000 0.005 0.000 0.861 36 D CB 0.691 41.495 40.800 0.006 0.000 0.943 36 D HN 0.368 8.594 8.370 0.006 0.148 0.515 37 L N -5.702 115.524 121.223 0.004 0.000 2.305 37 L HA 0.480 4.822 4.340 0.003 0.000 0.239 37 L C -0.864 176.008 176.870 0.003 0.000 1.146 37 L CA -1.604 53.238 54.840 0.004 0.000 1.038 37 L CB 0.952 43.013 42.059 0.004 0.000 1.591 37 L HN -1.008 7.182 8.230 0.005 0.043 0.438 38 Q N -0.327 119.475 119.800 0.003 0.000 2.837 38 Q HA -0.040 4.302 4.340 0.003 0.000 0.187 38 Q C 0.137 176.139 176.000 0.003 0.000 1.175 38 Q CA 0.408 56.213 55.803 0.003 0.000 1.271 38 Q CB 0.217 28.957 28.738 0.003 0.000 1.349 38 Q HN 0.033 8.305 8.270 0.003 0.000 0.694 39 V N -4.487 115.429 119.914 0.003 0.000 3.692 39 V HA -0.443 3.679 4.120 0.003 0.000 0.526 39 V C 0.868 176.964 176.094 0.004 0.000 0.682 39 V CA 0.865 63.167 62.300 0.004 0.000 2.085 39 V CB -0.061 31.764 31.823 0.004 0.000 2.493 39 V HN -0.000 8.192 8.190 0.003 0.000 0.516 40 G N 1.264 110.066 108.800 0.004 0.000 2.972 40 G HA2 -0.300 3.663 3.960 0.004 0.000 0.265 40 G HA3 -0.300 3.663 3.960 0.004 0.000 0.265 40 G C -1.379 173.523 174.900 0.004 0.000 1.506 40 G CA 0.221 45.323 45.100 0.004 0.000 1.016 40 G HN 0.283 8.576 8.290 0.004 0.000 0.563 41 Q N 3.884 123.687 119.800 0.004 0.000 2.301 41 Q HA -0.144 4.198 4.340 0.003 0.000 0.262 41 Q C -0.136 175.866 176.000 0.003 0.000 1.168 41 Q CA 0.194 55.998 55.803 0.003 0.000 0.908 41 Q CB -0.975 27.765 28.738 0.003 0.000 1.348 41 Q HN 0.104 8.376 8.270 0.004 0.000 0.441 42 V N 1.729 121.645 119.914 0.003 0.000 3.090 42 V HA 0.206 4.328 4.120 0.002 0.000 0.237 42 V C 0.272 176.367 176.094 0.002 0.000 1.209 42 V CA 0.610 62.911 62.300 0.002 0.000 1.209 42 V CB 1.511 33.336 31.823 0.002 0.000 0.971 42 V HN -0.142 8.050 8.190 0.003 0.000 0.477 43 E N -0.959 119.243 120.200 0.002 0.000 1.669 43 E HA -0.043 4.308 4.350 0.002 0.000 0.205 43 E C 0.035 176.636 176.600 0.002 0.000 0.997 43 E CA 0.792 57.193 56.400 0.002 0.000 1.175 43 E CB 0.463 30.164 29.700 0.002 0.000 4.216 43 E HN 0.130 8.491 8.360 0.003 0.000 0.831 44 L N 2.224 123.449 121.223 0.002 0.000 2.796 44 L HA 0.096 4.438 4.340 0.002 0.000 0.235 44 L C 0.542 177.414 176.870 0.003 0.000 1.344 44 L CA -0.841 54.000 54.840 0.003 0.000 1.245 44 L CB -2.237 39.823 42.059 0.003 0.000 1.556 44 L HN 0.026 8.257 8.230 0.003 0.000 0.423 45 G N 1.924 110.725 108.800 0.003 0.000 5.218 45 G HA2 -0.427 3.535 3.960 0.003 0.000 0.342 45 G HA3 -0.427 3.535 3.960 0.003 0.000 0.342 45 G C -0.041 174.861 174.900 0.003 0.000 1.391 45 G CA 1.173 46.275 45.100 0.003 0.000 1.096 45 G HN -0.222 7.997 8.290 0.003 0.072 0.831 46 G N 1.374 110.176 108.800 0.004 0.000 4.144 46 G HA2 0.026 3.989 3.960 0.004 0.000 0.261 46 G HA3 0.026 3.989 3.960 0.004 0.000 0.261 46 G C -1.527 173.376 174.900 0.004 0.000 3.644 46 G CA 0.621 45.724 45.100 0.004 0.000 0.583 46 G HN -0.076 8.186 8.290 0.004 0.030 0.247 47 G N 1.437 110.239 108.800 0.004 0.000 3.541 47 G HA2 -0.032 3.931 3.960 0.004 0.000 0.236 47 G HA3 -0.032 3.931 3.960 0.004 0.000 0.236 47 G C -2.584 172.318 174.900 0.004 0.000 3.926 47 G CA 0.306 45.408 45.100 0.004 0.000 0.465 47 G HN -0.310 7.982 8.290 0.004 0.000 0.274 48 P HA -0.041 4.381 4.420 0.003 0.000 0.226 48 P C 0.108 177.410 177.300 0.003 0.000 1.146 48 P CA 0.117 63.218 63.100 0.003 0.000 0.773 48 P CB 0.271 31.973 31.700 0.003 0.000 0.772 49 G N -1.204 107.598 108.800 0.004 0.000 2.537 49 G HA2 -0.002 3.960 3.960 0.003 0.000 0.273 49 G HA3 -0.002 3.960 3.960 0.004 0.000 0.273 49 G C -0.023 174.879 174.900 0.003 0.000 1.189 49 G CA -1.463 43.639 45.100 0.004 0.000 0.881 49 G HN -0.693 7.515 8.290 0.004 0.084 0.535 50 A N -0.022 122.799 122.820 0.003 0.000 2.015 50 A HA -0.175 4.147 4.320 0.003 0.000 0.219 50 A C 0.925 178.511 177.584 0.003 0.000 1.163 50 A CA 1.157 53.196 52.037 0.003 0.000 0.646 50 A CB -0.203 18.799 19.000 0.003 0.000 0.806 50 A HN 0.186 8.338 8.150 0.003 0.000 0.448 51 G N -2.438 106.364 108.800 0.004 0.000 2.136 51 G HA2 -0.164 3.798 3.960 0.005 0.000 0.242 51 G HA3 -0.164 3.798 3.960 0.004 0.000 0.242 51 G C 0.563 175.466 174.900 0.004 0.000 0.989 51 G CA -0.161 44.941 45.100 0.004 0.000 0.682 51 G HN -0.243 8.024 8.290 0.004 0.026 0.522 52 S N -0.840 114.862 115.700 0.004 0.000 2.425 52 S HA 0.038 4.510 4.470 0.003 0.000 0.225 52 S C 0.778 175.380 174.600 0.004 0.000 1.024 52 S CA 0.788 58.990 58.200 0.004 0.000 0.951 52 S CB 0.239 63.441 63.200 0.003 0.000 0.796 52 S HN -0.109 8.166 8.310 0.004 0.037 0.498 53 L N -0.802 120.423 121.223 0.004 0.000 2.466 53 L HA 0.170 4.512 4.340 0.004 0.000 0.257 53 L C -1.154 175.720 176.870 0.005 0.000 1.189 53 L CA -0.478 54.365 54.840 0.004 0.000 0.813 53 L CB 0.137 42.199 42.059 0.004 0.000 1.118 53 L HN -0.744 7.488 8.230 0.004 0.000 0.471 54 Q N -1.895 117.909 119.800 0.006 0.000 2.368 54 Q HA 0.154 4.498 4.340 0.006 0.000 0.237 54 Q C -1.454 174.550 176.000 0.007 0.000 0.987 54 Q CA -2.501 53.306 55.803 0.006 0.000 0.896 54 Q CB -0.758 27.984 28.738 0.007 0.000 1.241 54 Q HN 0.109 8.382 8.270 0.005 0.000 0.485 55 P HA 0.093 4.518 4.420 0.008 0.000 0.267 55 P C 0.736 178.041 177.300 0.010 0.000 1.205 55 P CA -0.334 62.771 63.100 0.009 0.000 0.765 55 P CB 0.691 32.397 31.700 0.009 0.000 0.828 56 L N 3.140 124.369 121.223 0.009 0.000 2.187 56 L HA -0.475 3.871 4.340 0.010 0.000 0.213 56 L C 2.102 178.979 176.870 0.012 0.000 1.100 56 L CA 3.094 57.940 54.840 0.010 0.000 0.765 56 L CB -0.515 41.550 42.059 0.010 0.000 0.904 56 L HN 0.324 8.560 8.230 0.009 0.000 0.437 57 A N -0.858 121.969 122.820 0.012 0.000 1.832 57 A HA -0.280 4.049 4.320 0.014 0.000 0.214 57 A C 1.852 179.445 177.584 0.015 0.000 1.200 57 A CA 3.149 55.195 52.037 0.014 0.000 0.610 57 A CB -1.019 17.989 19.000 0.014 0.000 0.842 57 A HN 0.062 8.187 8.150 0.011 0.032 0.444 58 L N -1.360 119.872 121.223 0.014 0.000 2.079 58 L HA -0.181 4.170 4.340 0.018 0.000 0.210 58 L C 2.690 179.569 176.870 0.015 0.000 1.081 58 L CA 2.144 56.993 54.840 0.015 0.000 0.752 58 L CB -1.474 40.593 42.059 0.013 0.000 0.896 58 L HN -0.118 8.120 8.230 0.013 0.000 0.433 59 E N -2.468 117.740 120.200 0.013 0.000 2.187 59 E HA -0.376 3.981 4.350 0.011 0.000 0.199 59 E C 2.573 179.181 176.600 0.015 0.000 1.004 59 E CA 3.319 59.727 56.400 0.012 0.000 0.813 59 E CB -0.517 29.189 29.700 0.010 0.000 0.736 59 E HN -0.030 8.326 8.360 0.012 0.011 0.468 60 G N -3.305 105.505 108.800 0.017 0.000 2.441 60 G HA2 -0.041 3.931 3.960 0.019 0.000 0.212 60 G HA3 -0.041 3.931 3.960 0.020 0.000 0.212 60 G C 1.005 175.921 174.900 0.026 0.000 1.164 60 G CA 1.150 46.262 45.100 0.020 0.000 0.811 60 G HN -0.394 7.779 8.290 0.016 0.127 0.535 61 S N 2.065 117.781 115.700 0.027 0.000 2.561 61 S HA -0.109 4.446 4.470 0.044 -0.058 0.225 61 S C 1.777 176.395 174.600 0.030 0.000 0.977 61 S CA 1.906 60.126 58.200 0.034 0.000 0.926 61 S CB -0.568 62.652 63.200 0.033 0.000 0.769 61 S HN -0.566 7.700 8.310 0.023 0.057 0.533 62 L N 1.865 123.102 121.223 0.023 0.000 1.956 62 L HA -0.350 4.001 4.340 0.017 0.000 0.216 62 L C 1.748 178.629 176.870 0.019 0.000 1.073 62 L CA 3.142 57.993 54.840 0.018 0.000 0.762 62 L CB 0.007 42.074 42.059 0.014 0.000 0.889 62 L HN 0.609 8.710 8.230 0.021 0.142 0.433 63 Q N -2.998 116.814 119.800 0.020 0.000 2.165 63 Q HA -0.145 4.204 4.340 0.014 0.000 0.197 63 Q C 0.433 176.449 176.000 0.027 0.000 0.952 63 Q CA 1.164 56.979 55.803 0.019 0.000 0.848 63 Q CB 0.583 29.330 28.738 0.016 0.000 0.931 63 Q HN 0.196 8.478 8.270 0.020 0.000 0.470 64 K N -1.100 119.323 120.400 0.038 0.000 2.761 64 K HA 0.029 4.381 4.320 0.054 0.000 0.286 64 K C -0.852 175.790 176.600 0.071 0.000 1.019 64 K CA -0.791 55.532 56.287 0.060 0.000 1.070 64 K CB 0.656 33.202 32.500 0.077 0.000 1.387 64 K HN -0.647 7.624 8.250 0.036 0.000 0.509 65 R N -1.472 119.100 120.500 0.119 0.000 2.471 65 R HA 0.101 4.491 4.340 0.084 0.000 0.326 65 R C -1.009 175.386 176.300 0.158 0.000 0.875 65 R CA 0.031 56.208 56.100 0.129 0.000 1.102 65 R CB 1.502 31.884 30.300 0.135 0.000 1.749 65 R HN 0.262 8.628 8.270 0.160 0.000 0.487 66 G N -1.713 107.185 108.800 0.164 0.000 2.939 66 G HA2 -0.292 3.652 3.960 -0.027 0.000 0.278 66 G HA3 -0.292 3.653 3.960 -0.024 0.000 0.278 66 G C -1.140 173.661 174.900 -0.165 0.000 1.487 66 G CA 0.414 45.519 45.100 0.007 0.000 0.935 66 G HN -0.590 7.810 8.290 0.184 0.000 0.553 67 I N -0.325 119.952 120.570 -0.490 0.000 4.399 67 I HA 0.157 4.014 4.170 -0.522 0.000 0.301 67 I C 1.290 177.203 176.117 -0.341 0.000 1.198 67 I CA 0.071 60.942 61.300 -0.715 0.000 1.315 67 I CB 1.299 38.407 38.000 -1.487 0.000 1.452 67 I HN 0.247 8.211 8.210 -0.409 0.000 0.457 68 V N 0.844 120.578 119.914 -0.300 0.000 2.324 68 V HA -0.513 3.567 4.120 -0.066 0.000 0.250 68 V C 1.239 177.302 176.094 -0.051 0.000 1.060 68 V CA 4.530 66.760 62.300 -0.116 0.000 1.042 68 V CB -0.643 31.143 31.823 -0.061 0.000 0.650 68 V HN 0.201 8.151 8.190 -0.400 0.000 0.450 69 E N -5.238 114.928 120.200 -0.057 0.000 2.485 69 E HA -0.272 4.082 4.350 0.006 0.000 0.194 69 E C -0.404 176.194 176.600 -0.004 0.000 1.098 69 E CA 1.085 57.477 56.400 -0.013 0.000 0.878 69 E CB -1.473 28.223 29.700 -0.006 0.000 0.939 69 E HN 0.254 8.553 8.360 -0.090 0.006 0.503 70 Q N -5.004 114.782 119.800 -0.023 0.000 2.101 70 Q HA 0.204 4.555 4.340 0.020 0.000 0.236 70 Q C -0.501 175.497 176.000 -0.004 0.000 0.772 70 Q CA 0.075 55.879 55.803 0.001 0.000 0.944 70 Q CB 1.939 30.687 28.738 0.016 0.000 1.171 70 Q HN 0.059 8.053 8.270 -0.061 0.239 0.463 71 c N -3.722 114.865 118.600 -0.021 0.000 3.123 71 c HA 0.385 4.945 4.570 -0.016 0.000 0.399 71 c C 0.832 174.943 174.090 0.035 0.000 1.320 71 c CA 0.738 57.061 56.329 -0.009 0.000 1.949 71 c CB 0.932 43.424 42.510 -0.029 0.000 2.692 71 c HN 0.217 8.319 8.230 -0.040 0.104 0.623 72 c N 0.924 119.556 118.600 0.053 0.000 2.507 72 c HA -0.096 4.637 4.570 0.119 -0.091 0.280 72 c C 1.440 175.611 174.090 0.136 0.000 1.345 72 c CA 2.712 59.100 56.329 0.099 0.000 1.736 72 c CB -0.769 41.791 42.510 0.083 0.000 2.060 72 c HN 0.166 8.309 8.230 0.024 0.102 0.498 73 T N -2.087 112.531 114.554 0.106 0.000 3.081 73 T HA -0.119 4.293 4.350 0.104 0.000 0.255 73 T C -0.721 174.098 174.700 0.197 0.000 1.113 73 T CA 1.922 64.092 62.100 0.117 0.000 1.082 73 T CB 0.158 69.065 68.868 0.065 0.000 0.939 73 T HN -0.215 8.067 8.240 0.070 0.000 0.506 74 S N -0.260 115.542 115.700 0.170 0.000 3.952 74 S HA 0.236 4.833 4.470 0.212 0.000 0.293 74 S C -2.315 172.224 174.600 -0.102 0.000 1.090 74 S CA -0.964 57.300 58.200 0.106 0.000 1.264 74 S CB 2.610 65.840 63.200 0.049 0.000 1.393 74 S HN -0.497 7.741 8.310 0.114 0.140 0.757 75 I N -1.180 119.313 120.570 -0.128 0.000 2.610 75 I HA 0.153 4.222 4.170 -0.169 0.000 0.289 75 I C -0.604 175.473 176.117 -0.067 0.000 1.163 75 I CA -0.984 60.215 61.300 -0.168 0.000 1.044 75 I CB 2.584 40.427 38.000 -0.262 0.000 1.251 75 I HN -0.025 8.148 8.210 -0.062 0.000 0.424 76 c N 5.587 124.163 118.600 -0.040 0.000 2.564 76 c HA 0.467 5.029 4.570 -0.014 0.000 0.381 76 c C -0.781 173.274 174.090 -0.057 0.000 1.297 76 c CA -1.946 54.368 56.329 -0.024 0.000 1.846 76 c CB 2.142 44.653 42.510 0.002 0.000 2.198 76 c HN 0.733 8.941 8.230 -0.036 0.000 0.507 77 S N -1.156 114.474 115.700 -0.117 0.000 2.776 77 S HA 0.256 4.606 4.470 -0.200 0.000 0.306 77 S C 1.113 175.410 174.600 -0.504 0.000 1.114 77 S CA -1.062 56.974 58.200 -0.272 0.000 0.973 77 S CB 1.933 64.950 63.200 -0.304 0.000 1.250 77 S HN -0.088 8.175 8.310 -0.078 0.000 0.549 78 L N 2.166 122.900 121.223 -0.815 0.000 1.976 78 L HA -0.249 3.437 4.340 -1.091 0.000 0.209 78 L C 1.227 177.781 176.870 -0.527 0.000 1.071 78 L CA 3.292 57.595 54.840 -0.895 0.000 0.746 78 L CB -0.765 40.773 42.059 -0.869 0.000 0.890 78 L HN 0.360 8.090 8.230 -0.832 0.000 0.432 79 Y N -3.285 116.903 120.300 -0.187 0.000 2.030 79 Y HA -0.369 4.348 4.550 -0.131 -0.246 0.272 79 Y C 3.105 178.934 175.900 -0.119 0.000 1.185 79 Y CA 2.028 60.049 58.100 -0.132 0.000 1.120 79 Y CB -2.275 36.126 38.460 -0.098 0.000 0.955 79 Y HN -0.094 7.096 8.280 -1.816 0.000 0.495 80 Q N -2.627 117.197 119.800 0.039 0.000 2.096 80 Q HA -0.348 4.003 4.340 0.018 0.000 0.208 80 Q C 2.889 178.957 176.000 0.113 0.000 0.993 80 Q CA 3.208 59.047 55.803 0.060 0.000 0.862 80 Q CB -0.855 27.941 28.738 0.097 0.000 0.915 80 Q HN 0.305 8.587 8.270 0.020 0.000 0.416 81 L N -1.099 120.138 121.223 0.024 0.000 2.083 81 L HA -0.283 4.225 4.340 0.280 0.000 0.209 81 L C 2.213 179.106 176.870 0.039 0.000 1.083 81 L CA 3.030 57.911 54.840 0.067 0.000 0.752 81 L CB -0.244 41.715 42.059 -0.168 0.000 0.899 81 L HN -0.563 7.518 8.230 -0.112 0.081 0.433 82 E N -1.830 118.336 120.200 -0.055 0.000 2.333 82 E HA -0.275 4.046 4.350 -0.048 0.000 0.198 82 E C 2.588 179.137 176.600 -0.085 0.000 1.007 82 E CA 2.139 58.508 56.400 -0.052 0.000 0.845 82 E CB -0.538 29.145 29.700 -0.028 0.000 0.766 82 E HN 0.332 8.424 8.360 -0.089 0.214 0.507 83 N N -0.488 118.099 118.700 -0.189 0.000 2.270 83 N HA -0.145 4.441 4.740 -0.257 0.000 0.181 83 N C 0.639 175.854 175.510 -0.492 0.000 1.016 83 N CA 2.304 55.107 53.050 -0.412 0.000 0.870 83 N CB 0.360 38.438 38.487 -0.681 0.000 0.979 83 N HN -0.384 7.721 8.380 -0.149 0.186 0.431 84 Y N -4.170 116.126 120.300 -0.006 0.000 2.493 84 Y HA 0.103 4.673 4.550 0.033 0.000 0.275 84 Y C -0.452 175.448 175.900 -0.000 0.000 1.183 84 Y CA -0.885 57.222 58.100 0.012 0.000 1.258 84 Y CB -0.844 37.617 38.460 0.001 0.000 1.108 84 Y HN -0.652 7.560 8.280 -0.080 0.020 0.521 85 c N -2.180 116.459 118.600 0.065 0.000 2.641 85 c HA -0.096 4.504 4.570 0.050 0.000 0.318 85 c C 0.202 174.222 174.090 -0.116 0.000 1.490 85 c CA -0.483 55.846 56.329 -0.001 0.000 2.260 85 c CB 0.188 42.698 42.510 -0.000 0.000 2.103 85 c HN -0.845 7.324 8.230 0.014 0.070 0.641 86 N N 0.000 118.578 118.700 -0.204 0.000 1.763 86 N HA 0.000 4.600 4.740 -0.276 -0.026 0.220 86 N CA 0.000 52.988 53.050 -0.104 0.000 0.885 86 N CB 0.000 38.487 38.487 0.000 0.000 1.341 86 N HN 0.000 8.288 8.380 -0.154 0.000 0.667