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 2kja_1_A DATA FIRST_RESID 1 DATA SEQUENCE KEGYLVNKST GcKYGcLLLG KNEGcDKEcK AKNQGGSYGY cYAFGcWcEG DATA SEQUENCE LPESTPTYPL PNKScS 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 K HA 0.000 4.346 4.320 0.044 0.000 0.191 1 K C 0.000 176.565 176.600 -0.059 0.000 0.988 1 K CA 0.000 56.288 56.287 0.002 0.000 0.838 1 K CB 0.000 32.494 32.500 -0.009 0.000 1.064 2 E N 1.241 121.403 120.200 -0.064 0.000 2.700 2 E HA 0.355 4.595 4.350 -0.329 -0.087 0.253 2 E C -0.676 175.434 176.600 -0.816 0.000 1.175 2 E CA -1.728 54.454 56.400 -0.363 0.000 1.010 2 E CB 0.934 30.544 29.700 -0.151 0.000 1.284 2 E HN -0.066 8.340 8.360 0.077 0.000 0.557 3 G N -4.092 103.661 108.800 -1.744 0.000 2.352 3 G HA2 -0.042 2.689 3.960 -2.048 0.000 0.302 3 G HA3 -0.042 3.569 3.960 -0.581 0.000 0.302 3 G C -2.087 172.525 174.900 -0.481 0.000 1.370 3 G CA -0.421 43.898 45.100 -1.302 0.000 0.918 3 G HN -0.549 6.502 8.290 -2.065 0.000 0.610 4 Y N -1.034 119.175 120.300 -0.152 0.000 2.330 4 Y HA 0.400 5.184 4.550 -0.004 -0.236 0.341 4 Y C 1.420 177.232 175.900 -0.145 0.000 1.278 4 Y CA -1.815 56.266 58.100 -0.032 0.000 1.453 4 Y CB 0.607 39.097 38.460 0.050 0.000 1.342 4 Y HN 0.255 8.672 8.280 0.229 0.000 0.590 5 L N 1.334 122.507 121.223 -0.084 0.000 2.448 5 L HA -0.022 4.139 4.340 -0.298 0.000 0.278 5 L C -0.617 175.918 176.870 -0.558 0.000 1.201 5 L CA -0.481 54.111 54.840 -0.414 0.000 1.036 5 L CB -1.147 40.505 42.059 -0.678 0.000 1.325 5 L HN 0.165 8.358 8.230 -0.061 0.000 0.441 6 V N 3.986 123.777 119.914 -0.205 0.000 2.432 6 V HA -0.128 4.123 4.120 0.026 -0.115 0.271 6 V C -1.328 174.708 176.094 -0.096 0.000 1.046 6 V CA -1.031 61.252 62.300 -0.028 0.000 0.945 6 V CB 1.158 33.089 31.823 0.180 0.000 0.992 6 V HN -0.443 7.655 8.190 -0.117 0.021 0.471 7 N N 8.632 127.335 118.700 0.006 0.000 2.411 7 N HA -0.191 4.626 4.740 0.128 0.000 0.265 7 N C 0.812 176.373 175.510 0.085 0.000 1.266 7 N CA 0.697 53.828 53.050 0.135 0.000 0.889 7 N CB 0.680 39.346 38.487 0.299 0.000 1.069 7 N HN 0.266 8.557 8.380 0.084 0.140 0.476 8 K N 6.741 127.178 120.400 0.063 0.000 2.574 8 K HA -0.196 4.137 4.320 0.023 0.000 0.193 8 K C 0.002 176.628 176.600 0.043 0.000 1.035 8 K CA 2.076 58.386 56.287 0.038 0.000 0.982 8 K CB -0.319 32.198 32.500 0.030 0.000 0.795 8 K HN 0.769 9.063 8.250 0.074 0.000 0.491 9 S N -2.244 113.493 115.700 0.061 0.000 2.691 9 S HA -0.021 4.471 4.470 0.038 0.000 0.241 9 S C 0.711 175.343 174.600 0.053 0.000 1.077 9 S CA 2.327 60.558 58.200 0.051 0.000 0.900 9 S CB 0.990 64.221 63.200 0.052 0.000 0.805 9 S HN -0.153 8.365 8.310 0.084 -0.158 0.529 10 T N -2.740 111.859 114.554 0.075 0.000 3.037 10 T HA 0.192 4.577 4.350 0.058 0.000 0.252 10 T C 1.237 175.988 174.700 0.085 0.000 1.073 10 T CA -0.311 61.834 62.100 0.076 0.000 1.091 10 T CB 1.669 70.591 68.868 0.090 0.000 0.935 10 T HN -0.686 7.761 8.240 0.094 -0.151 0.488 11 G N 2.147 111.006 108.800 0.098 0.000 2.136 11 G HA2 -0.431 3.632 3.960 0.088 0.000 0.242 11 G HA3 -0.431 3.804 3.960 0.067 -0.234 0.242 11 G C -1.797 173.232 174.900 0.215 0.000 0.989 11 G CA 0.425 45.589 45.100 0.107 0.000 0.682 11 G HN 0.041 8.288 8.290 0.099 0.102 0.522 12 c N 1.153 119.883 118.600 0.217 0.000 2.273 12 c HA 0.267 5.022 4.570 0.308 0.000 0.328 12 c C -0.566 173.668 174.090 0.241 0.000 1.275 12 c CA -2.089 54.388 56.329 0.246 0.000 1.704 12 c CB 0.922 43.542 42.510 0.183 0.000 2.326 12 c HN -0.556 7.751 8.230 0.182 0.033 0.517 13 K N 8.100 128.587 120.400 0.145 0.000 2.185 13 K HA 0.322 4.784 4.320 -0.022 -0.155 0.271 13 K C -0.440 176.258 176.600 0.163 0.000 1.013 13 K CA -1.309 54.993 56.287 0.025 0.000 0.943 13 K CB 0.420 32.788 32.500 -0.219 0.000 0.998 13 K HN 0.315 8.614 8.250 0.081 0.000 0.468 14 Y N 1.478 121.778 120.300 -0.000 0.000 2.640 14 Y HA -0.089 4.451 4.550 -0.017 0.000 0.355 14 Y C 0.141 175.999 175.900 -0.069 0.000 1.088 14 Y CA -2.305 55.780 58.100 -0.024 0.000 1.443 14 Y CB -1.955 36.496 38.460 -0.015 0.000 1.224 14 Y HN 0.512 8.596 8.280 -0.149 0.107 0.516 15 G N 0.930 109.780 108.800 0.083 0.000 2.356 15 G HA2 0.088 4.059 3.960 -0.067 0.000 0.298 15 G HA3 0.088 4.083 3.960 0.019 -0.023 0.298 15 G C -1.111 173.802 174.900 0.022 0.000 1.145 15 G CA -0.879 44.226 45.100 0.010 0.000 0.850 15 G HN -0.239 8.110 8.290 0.098 0.000 0.487 16 c N 1.376 119.985 118.600 0.015 0.000 2.638 16 c HA 0.030 4.617 4.570 0.029 0.000 0.348 16 c C -0.915 173.258 174.090 0.138 0.000 1.860 16 c CA -0.465 55.892 56.329 0.048 0.000 1.955 16 c CB 1.415 43.929 42.510 0.007 0.000 1.922 16 c HN 0.402 8.572 8.230 -0.039 0.036 0.519 17 L N -0.812 120.506 121.223 0.158 0.000 2.860 17 L HA 0.297 4.883 4.340 0.410 0.000 0.251 17 L C -1.070 175.987 176.870 0.312 0.000 1.041 17 L CA 0.227 55.211 54.840 0.240 0.000 0.985 17 L CB 1.879 43.947 42.059 0.016 0.000 1.656 17 L HN 0.128 8.418 8.230 0.100 0.000 0.526 18 L N 1.264 122.575 121.223 0.147 0.000 2.312 18 L HA 0.007 4.424 4.340 0.129 0.000 0.287 18 L C -0.603 176.306 176.870 0.065 0.000 1.091 18 L CA -0.816 54.087 54.840 0.105 0.000 0.846 18 L CB -0.132 41.966 42.059 0.064 0.000 1.219 18 L HN -0.400 7.890 8.230 0.100 0.000 0.439 19 L N 6.308 127.557 121.223 0.043 0.000 2.476 19 L HA -0.034 4.332 4.340 -0.107 -0.090 0.255 19 L C 0.474 177.377 176.870 0.054 0.000 1.218 19 L CA 0.299 55.117 54.840 -0.036 0.000 0.819 19 L CB 0.642 42.631 42.059 -0.116 0.000 1.119 19 L HN -0.221 8.055 8.230 0.076 0.000 0.485 20 G N -0.742 108.135 108.800 0.128 0.000 2.627 20 G HA2 -0.216 4.091 3.960 0.578 0.000 0.214 20 G HA3 -0.216 3.879 3.960 0.224 0.000 0.214 20 G C -1.611 173.526 174.900 0.394 0.000 1.331 20 G CA -0.723 44.584 45.100 0.345 0.000 0.891 20 G HN 0.041 8.341 8.290 0.017 0.000 0.539 21 K N 2.933 123.539 120.400 0.344 0.000 2.166 21 K HA -0.193 4.338 4.320 0.352 0.000 0.273 21 K C -0.888 175.781 176.600 0.115 0.000 1.095 21 K CA -0.168 56.267 56.287 0.247 0.000 0.985 21 K CB -0.569 32.022 32.500 0.151 0.000 1.172 21 K HN 0.241 8.662 8.250 0.285 0.000 0.401 22 N N 6.499 125.256 118.700 0.094 0.000 2.488 22 N HA -0.017 4.749 4.740 0.043 0.000 0.274 22 N C 0.723 176.243 175.510 0.017 0.000 1.111 22 N CA -0.057 53.019 53.050 0.044 0.000 0.974 22 N CB 1.727 40.232 38.487 0.030 0.000 1.089 22 N HN -0.293 8.163 8.380 0.126 0.000 0.465 23 E N 6.431 126.636 120.200 0.009 0.000 2.051 23 E HA -0.382 3.958 4.350 -0.018 0.000 0.192 23 E C 1.974 178.571 176.600 -0.005 0.000 0.991 23 E CA 3.477 59.874 56.400 -0.005 0.000 0.799 23 E CB -0.011 29.688 29.700 -0.002 0.000 0.748 23 E HN 0.626 8.995 8.360 0.015 0.000 0.449 24 G N -0.962 107.839 108.800 0.001 0.000 2.418 24 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.217 24 G HA3 -0.285 3.684 3.960 0.001 -0.009 0.217 24 G C 0.820 175.726 174.900 0.010 0.000 1.158 24 G CA 1.719 46.820 45.100 0.002 0.000 0.771 24 G HN -0.380 7.978 8.290 0.004 -0.065 0.545 25 c N 3.018 121.628 118.600 0.016 0.000 2.429 25 c HA -0.245 4.354 4.570 0.048 0.000 0.277 25 c C 1.432 175.537 174.090 0.025 0.000 1.262 25 c CA 1.866 58.213 56.329 0.030 0.000 1.733 25 c CB -2.112 40.413 42.510 0.024 0.000 2.010 25 c HN 0.382 9.031 8.230 0.014 -0.411 0.483 26 D N 0.625 121.023 120.400 -0.002 0.000 2.116 26 D HA -0.364 4.365 4.640 -0.054 -0.121 0.193 26 D C 2.220 178.509 176.300 -0.018 0.000 0.998 26 D CA 3.929 57.906 54.000 -0.038 0.000 0.836 26 D CB -0.152 40.603 40.800 -0.074 0.000 0.951 26 D HN 0.384 8.568 8.370 -0.003 0.185 0.449 27 K N -1.839 118.558 120.400 -0.005 0.000 2.032 27 K HA -0.299 4.018 4.320 -0.004 0.000 0.209 27 K C 2.370 178.983 176.600 0.022 0.000 1.048 27 K CA 2.496 58.785 56.287 0.003 0.000 0.927 27 K CB -0.371 32.130 32.500 0.003 0.000 0.712 27 K HN -0.593 7.564 8.250 -0.006 0.090 0.441 28 E N -1.975 118.251 120.200 0.044 0.000 2.122 28 E HA -0.168 4.229 4.350 0.078 0.000 0.190 28 E C 3.021 179.667 176.600 0.077 0.000 0.977 28 E CA 2.524 58.976 56.400 0.087 0.000 0.820 28 E CB 0.175 29.969 29.700 0.155 0.000 0.770 28 E HN -0.692 7.612 8.360 0.041 0.080 0.462 29 c N 0.293 118.927 118.600 0.056 0.000 2.450 29 c HA -0.085 4.497 4.570 0.020 0.000 0.279 29 c C 0.136 174.235 174.090 0.016 0.000 1.335 29 c CA 2.053 58.401 56.329 0.032 0.000 1.749 29 c CB -0.375 42.162 42.510 0.046 0.000 1.963 29 c HN 0.615 8.760 8.230 0.051 0.116 0.501 30 K N -2.196 118.209 120.400 0.009 0.000 2.681 30 K HA 0.066 4.390 4.320 0.006 0.000 0.211 30 K C -0.977 175.626 176.600 0.004 0.000 1.075 30 K CA -1.474 54.812 56.287 -0.000 0.000 1.141 30 K CB -1.082 31.403 32.500 -0.025 0.000 0.896 30 K HN -0.089 8.056 8.250 0.007 0.110 0.470 31 A N -0.428 122.401 122.820 0.015 0.000 2.296 31 A HA 0.053 4.404 4.320 0.013 -0.023 0.264 31 A C 0.735 178.327 177.584 0.014 0.000 1.097 31 A CA 0.009 52.056 52.037 0.018 0.000 0.811 31 A CB 1.407 20.428 19.000 0.034 0.000 1.072 31 A HN -0.745 7.243 8.150 0.021 0.175 0.495 32 K N -0.075 120.333 120.400 0.013 0.000 2.020 32 K HA -0.440 3.885 4.320 0.008 0.000 0.212 32 K C 1.798 178.404 176.600 0.010 0.000 1.050 32 K CA 3.231 59.524 56.287 0.010 0.000 0.929 32 K CB -0.245 32.261 32.500 0.010 0.000 0.714 32 K HN 0.584 8.843 8.250 0.015 0.000 0.443 33 N N -3.390 115.319 118.700 0.015 0.000 2.149 33 N HA -0.241 4.505 4.740 0.010 0.000 0.188 33 N C 0.850 176.363 175.510 0.005 0.000 1.019 33 N CA 2.240 55.298 53.050 0.013 0.000 0.857 33 N CB -0.436 38.064 38.487 0.023 0.000 0.997 33 N HN -0.196 8.196 8.380 0.020 0.000 0.426 34 Q N -3.193 116.610 119.800 0.005 0.000 1.990 34 Q HA -0.144 4.186 4.340 -0.017 0.000 0.200 34 Q C 1.617 177.610 176.000 -0.011 0.000 0.980 34 Q CA 0.807 56.605 55.803 -0.008 0.000 0.832 34 Q CB 0.450 29.184 28.738 -0.007 0.000 0.897 34 Q HN -0.717 7.438 8.270 0.013 0.123 0.427 35 G N -1.994 106.804 108.800 -0.003 0.000 2.157 35 G HA2 -0.408 3.554 3.960 0.003 0.000 0.248 35 G HA3 -0.408 3.550 3.960 -0.003 0.000 0.248 35 G C -0.718 174.183 174.900 0.002 0.000 0.979 35 G CA -0.033 45.067 45.100 -0.001 0.000 0.650 35 G HN 0.095 8.386 8.290 0.002 0.000 0.529 36 G N -2.211 106.589 108.800 0.001 0.000 2.606 36 G HA2 0.098 4.218 3.960 0.006 0.000 0.252 36 G HA3 0.098 4.063 3.960 0.009 0.000 0.252 36 G C -1.216 173.705 174.900 0.036 0.000 1.206 36 G CA -0.701 44.406 45.100 0.012 0.000 0.861 36 G HN -0.515 7.716 8.290 -0.003 0.057 0.561 37 S N -0.539 115.202 115.700 0.067 0.000 2.492 37 S HA -0.001 4.506 4.470 0.061 0.000 0.218 37 S C -0.757 173.939 174.600 0.161 0.000 1.016 37 S CA 1.489 59.744 58.200 0.092 0.000 0.916 37 S CB 1.337 64.592 63.200 0.091 0.000 0.791 37 S HN -0.026 8.130 8.310 0.070 0.196 0.513 38 Y N 0.511 120.829 120.300 0.029 0.000 2.524 38 Y HA 0.034 4.610 4.550 0.043 0.000 0.347 38 Y C -2.219 173.737 175.900 0.094 0.000 1.005 38 Y CA 0.070 58.202 58.100 0.052 0.000 1.025 38 Y CB 3.880 42.366 38.460 0.043 0.000 1.275 38 Y HN -0.043 8.263 8.280 0.201 0.095 0.460 39 G N 3.850 112.612 108.800 -0.064 0.000 2.782 39 G HA2 0.309 4.563 3.960 0.230 0.000 0.280 39 G HA3 0.309 4.282 3.960 0.022 0.000 0.280 39 G C -2.522 172.475 174.900 0.161 0.000 1.526 39 G CA -0.040 45.120 45.100 0.099 0.000 1.083 39 G HN 0.203 8.154 8.290 -0.564 0.000 0.552 40 Y N 1.396 121.802 120.300 0.177 0.000 2.805 40 Y HA 0.516 5.105 4.550 0.065 0.000 0.323 40 Y C -3.078 172.915 175.900 0.154 0.000 1.279 40 Y CA -3.967 54.235 58.100 0.170 0.000 1.103 40 Y CB 2.200 40.862 38.460 0.336 0.000 1.324 40 Y HN 0.405 9.104 8.280 0.698 0.000 0.498 41 c N 0.643 118.979 118.600 -0.440 0.000 2.225 41 c HA 0.530 5.014 4.570 -0.437 -0.176 0.323 41 c C -1.402 172.165 174.090 -0.872 0.000 1.164 41 c CA -0.689 55.324 56.329 -0.527 0.000 1.565 41 c CB -1.473 40.911 42.510 -0.211 0.000 2.124 41 c HN 0.717 8.742 8.230 -0.127 0.129 0.461 42 Y N 5.868 125.559 120.300 -1.016 0.000 2.330 42 Y HA 0.141 4.296 4.550 -0.657 0.000 0.336 42 Y C -0.966 174.671 175.900 -0.439 0.000 1.036 42 Y CA -1.720 55.970 58.100 -0.684 0.000 1.125 42 Y CB 2.587 40.825 38.460 -0.370 0.000 1.194 42 Y HN 0.946 8.834 8.280 -0.653 0.000 0.469 43 A N 8.683 131.088 122.820 -0.692 0.000 2.550 43 A HA -0.347 3.306 4.320 -1.112 0.000 0.298 43 A C -1.621 175.651 177.584 -0.520 0.000 1.485 43 A CA 0.910 52.476 52.037 -0.785 0.000 0.780 43 A CB -1.692 16.951 19.000 -0.596 0.000 1.045 43 A HN 0.662 8.503 8.150 -0.514 0.000 0.423 44 F N -9.417 110.414 119.950 -0.198 0.000 3.067 44 F HA -0.528 3.895 4.527 -0.173 0.000 0.279 44 F C -1.059 174.581 175.800 -0.267 0.000 0.945 44 F CA 0.106 57.998 58.000 -0.181 0.000 0.948 44 F CB -2.584 36.355 39.000 -0.102 0.000 0.898 44 F HN -0.231 7.506 8.300 -0.924 0.009 0.746 45 G N -4.642 103.856 108.800 -0.503 0.000 2.682 45 G HA2 0.236 4.062 3.960 -0.427 0.000 0.300 45 G HA3 0.236 3.026 3.960 -1.949 0.000 0.300 45 G C -2.363 171.979 174.900 -0.929 0.000 1.391 45 G CA -0.813 43.718 45.100 -0.948 0.000 0.990 45 G HN -0.147 7.622 8.290 -0.608 0.157 0.501 46 c N 3.392 121.716 118.600 -0.461 0.000 2.658 46 c HA 0.139 4.767 4.570 -0.178 -0.164 0.376 46 c C 0.261 174.295 174.090 -0.093 0.000 1.202 46 c CA 0.993 57.201 56.329 -0.201 0.000 1.435 46 c CB -2.198 40.294 42.510 -0.031 0.000 2.076 46 c HN 0.624 8.677 8.230 -0.295 0.000 0.569 47 W N 6.394 127.579 121.300 -0.191 0.000 2.437 47 W HA 0.020 4.930 4.660 0.336 -0.048 0.312 47 W C -1.946 174.740 176.519 0.280 0.000 1.242 47 W CA -1.007 56.446 57.345 0.180 0.000 1.340 47 W CB 0.919 30.573 29.460 0.323 0.000 1.327 47 W HN 0.946 9.004 8.180 -0.057 0.088 0.476 48 c N 10.233 128.694 118.600 -0.232 0.000 2.225 48 c HA 0.514 5.329 4.570 0.094 -0.189 0.328 48 c C -0.121 173.840 174.090 -0.214 0.000 1.187 48 c CA -1.376 54.884 56.329 -0.114 0.000 1.665 48 c CB -1.205 41.235 42.510 -0.118 0.000 2.253 48 c HN 1.054 8.921 8.230 -0.414 0.115 0.497 49 E N 3.784 124.043 120.200 0.098 0.000 2.319 49 E HA -0.021 4.486 4.350 0.058 -0.123 0.268 49 E C 1.226 177.881 176.600 0.091 0.000 1.050 49 E CA -0.397 56.084 56.400 0.136 0.000 0.878 49 E CB 0.964 30.812 29.700 0.247 0.000 1.066 49 E HN -0.009 8.447 8.360 0.308 0.089 0.406 50 G N 0.519 109.353 108.800 0.055 0.000 2.137 50 G HA2 -0.429 3.551 3.960 0.034 0.000 0.237 50 G HA3 -0.429 3.643 3.960 0.058 -0.078 0.237 50 G C -0.727 174.177 174.900 0.007 0.000 1.002 50 G CA 0.344 45.467 45.100 0.039 0.000 0.702 50 G HN 1.121 9.945 8.290 0.058 -0.499 0.515 51 L N 1.167 122.374 121.223 -0.027 0.000 2.349 51 L HA 0.221 4.537 4.340 -0.040 0.000 0.275 51 L C -1.812 175.036 176.870 -0.036 0.000 1.115 51 L CA -2.753 52.056 54.840 -0.052 0.000 0.820 51 L CB 0.115 42.102 42.059 -0.119 0.000 1.135 51 L HN -0.806 7.512 8.230 -0.036 -0.110 0.445 52 P HA 0.081 4.493 4.420 -0.014 0.000 0.270 52 P C -0.620 176.664 177.300 -0.026 0.000 1.227 52 P CA -0.736 62.351 63.100 -0.021 0.000 0.788 52 P CB 0.694 32.383 31.700 -0.018 0.000 0.926 53 E N -0.750 119.439 120.200 -0.018 0.000 2.482 53 E HA -0.163 4.175 4.350 -0.020 0.000 0.196 53 E C 1.089 177.678 176.600 -0.019 0.000 1.047 53 E CA 1.852 58.242 56.400 -0.017 0.000 0.869 53 E CB -0.541 29.154 29.700 -0.010 0.000 0.836 53 E HN 0.432 8.784 8.360 -0.012 0.000 0.520 54 S N -2.364 113.325 115.700 -0.019 0.000 2.492 54 S HA -0.012 4.448 4.470 -0.015 0.000 0.218 54 S C -0.561 174.025 174.600 -0.022 0.000 1.016 54 S CA 0.482 58.672 58.200 -0.017 0.000 0.916 54 S CB 0.290 63.483 63.200 -0.012 0.000 0.791 54 S HN -0.140 8.073 8.310 -0.018 0.086 0.513 55 T N 6.815 121.350 114.554 -0.031 0.000 2.749 55 T HA 0.289 4.620 4.350 -0.031 0.000 0.295 55 T C -2.323 172.346 174.700 -0.051 0.000 0.936 55 T CA -1.610 60.466 62.100 -0.039 0.000 1.060 55 T CB 0.368 69.208 68.868 -0.047 0.000 0.904 55 T HN -0.827 7.279 8.240 -0.032 0.115 0.500 56 P HA -0.001 4.393 4.420 -0.044 0.000 0.268 56 P C -1.224 176.040 177.300 -0.061 0.000 1.205 56 P CA -0.305 62.767 63.100 -0.047 0.000 0.771 56 P CB 0.396 32.075 31.700 -0.035 0.000 0.858 57 T N -2.067 112.453 114.554 -0.057 0.000 2.861 57 T HA 0.239 4.711 4.350 -0.059 -0.158 0.287 57 T C -0.980 173.716 174.700 -0.006 0.000 1.003 57 T CA -2.363 59.704 62.100 -0.054 0.000 0.977 57 T CB 2.728 71.537 68.868 -0.098 0.000 0.996 57 T HN -0.200 8.009 8.240 -0.052 0.000 0.448 58 Y N 5.480 125.736 120.300 -0.074 0.000 2.712 58 Y HA -0.146 4.379 4.550 -0.041 0.000 0.333 58 Y C -1.145 174.710 175.900 -0.075 0.000 1.225 58 Y CA 0.335 58.400 58.100 -0.059 0.000 1.499 58 Y CB 0.277 38.720 38.460 -0.029 0.000 1.288 58 Y HN -0.343 8.034 8.280 0.162 0.000 0.575 59 P HA 0.128 3.927 4.420 -1.035 0.000 0.285 59 P C -1.681 175.419 177.300 -0.334 0.000 1.285 59 P CA -1.415 61.121 63.100 -0.941 0.000 0.854 59 P CB 1.569 32.533 31.700 -1.227 0.000 1.180 60 L N -0.209 120.896 121.223 -0.198 0.000 2.467 60 L HA 0.070 4.365 4.340 -0.075 0.000 0.270 60 L C -0.624 176.188 176.870 -0.096 0.000 1.205 60 L CA -1.199 53.586 54.840 -0.093 0.000 0.828 60 L CB 0.424 42.463 42.059 -0.034 0.000 1.101 60 L HN 0.188 8.305 8.230 -0.188 0.000 0.479 61 P HA 0.168 4.549 4.420 -0.065 0.000 0.257 61 P C -1.118 176.160 177.300 -0.038 0.000 1.325 61 P CA 0.348 63.416 63.100 -0.054 0.000 0.850 61 P CB 0.246 31.921 31.700 -0.042 0.000 1.324 62 N N -1.129 117.551 118.700 -0.033 0.000 2.684 62 N HA -0.087 4.642 4.740 -0.017 0.000 0.220 62 N C -1.237 174.263 175.510 -0.017 0.000 1.037 62 N CA 0.388 53.427 53.050 -0.019 0.000 0.975 62 N CB 1.363 39.845 38.487 -0.008 0.000 1.426 62 N HN -0.218 8.030 8.380 -0.038 0.109 0.450 63 K N -0.204 120.187 120.400 -0.016 0.000 2.477 63 K HA 0.217 4.532 4.320 -0.008 0.000 0.255 63 K C -1.519 175.073 176.600 -0.014 0.000 0.952 63 K CA -1.169 55.115 56.287 -0.006 0.000 0.826 63 K CB 2.086 34.595 32.500 0.015 0.000 1.331 63 K HN -0.292 7.947 8.250 -0.017 0.000 0.437 64 S N 1.615 117.311 115.700 -0.005 0.000 2.681 64 S HA 0.276 4.717 4.470 -0.047 0.000 0.299 64 S C -1.027 173.620 174.600 0.078 0.000 1.113 64 S CA -0.602 57.598 58.200 -0.001 0.000 1.013 64 S CB 1.240 64.427 63.200 -0.022 0.000 1.076 64 S HN 0.093 8.404 8.310 0.002 0.000 0.534 65 c N 1.539 120.238 118.600 0.166 0.000 3.258 65 c HA 0.368 5.010 4.570 0.120 0.000 0.376 65 c C -1.640 172.582 174.090 0.220 0.000 1.869 65 c CA -1.165 55.274 56.329 0.182 0.000 1.189 65 c CB 2.112 44.742 42.510 0.200 0.000 2.230 65 c HN 0.394 8.750 8.230 0.209 0.000 0.432 66 S N 0.000 115.791 115.700 0.152 0.000 2.498 66 S HA 0.000 4.551 4.470 0.135 0.000 0.327 66 S CA 0.000 58.268 58.200 0.114 0.000 1.107 66 S CB 0.000 63.237 63.200 0.061 0.000 0.593 66 S HN 0.000 8.383 8.310 0.122 0.000 0.517