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 1j8k_1_A DATA FIRST_RESID 1 DATA SEQUENCE NIDRPKGLAF TDVDVDSIKI AWESPQGQVS RYRVTYSSPE DGIHELFPAP DATA SEQUENCE DGEEDTAELQ GLRPGSEYTV SVVALHDDME SQPLIGTQST AIPA 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 N HA 0.000 4.613 4.740 -0.212 0.000 0.220 1 N C 0.000 175.309 175.510 -0.334 0.000 1.280 1 N CA 0.000 52.930 53.050 -0.199 0.000 0.885 1 N CB 0.000 38.432 38.487 -0.092 0.000 1.341 2 I N 0.573 120.910 120.570 -0.388 0.000 3.378 2 I HA -0.106 3.848 4.170 -0.360 0.000 0.284 2 I C -0.995 175.034 176.117 -0.146 0.000 1.157 2 I CA 0.618 61.737 61.300 -0.303 0.000 1.193 2 I CB 1.544 39.400 38.000 -0.240 0.000 1.461 2 I HN 0.199 8.206 8.210 -0.338 0.000 0.674 3 D N -0.433 119.912 120.400 -0.091 0.000 2.516 3 D HA 0.061 4.671 4.640 -0.050 0.000 0.241 3 D C -0.998 175.285 176.300 -0.029 0.000 1.246 3 D CA -0.857 53.114 54.000 -0.048 0.000 0.808 3 D CB 0.614 41.398 40.800 -0.027 0.000 1.147 3 D HN 0.184 8.503 8.370 -0.085 0.000 0.527 4 R N -1.515 118.962 120.500 -0.038 0.000 1.168 4 R HA -0.308 4.004 4.340 -0.046 0.000 0.418 4 R C -2.277 174.028 176.300 0.008 0.000 1.353 4 R CA 0.318 56.402 56.100 -0.027 0.000 1.272 4 R CB -1.299 28.986 30.300 -0.025 0.000 3.598 4 R HN 0.001 8.236 8.270 -0.059 0.000 0.493 5 P HA 0.227 4.700 4.420 0.089 0.000 0.307 5 P C -0.979 176.352 177.300 0.052 0.000 1.306 5 P CA -0.824 62.317 63.100 0.068 0.000 0.742 5 P CB 0.979 32.740 31.700 0.102 0.000 1.349 6 K N -1.067 119.373 120.400 0.067 0.000 2.641 6 K HA 0.110 4.453 4.320 0.038 0.000 0.222 6 K C -0.099 176.536 176.600 0.058 0.000 1.474 6 K CA -0.215 56.103 56.287 0.050 0.000 0.873 6 K CB 1.666 34.192 32.500 0.044 0.000 1.817 6 K HN 0.359 8.665 8.250 0.093 0.000 0.419 7 G N 0.217 109.056 108.800 0.066 0.000 2.638 7 G HA2 0.243 4.246 3.960 0.073 0.000 0.302 7 G HA3 0.243 4.238 3.960 0.060 0.000 0.302 7 G C -1.872 173.070 174.900 0.070 0.000 1.365 7 G CA -0.456 44.685 45.100 0.068 0.000 0.987 7 G HN -0.433 7.895 8.290 0.065 0.000 0.495 8 L N 0.847 122.109 121.223 0.064 0.000 2.400 8 L HA 0.555 4.989 4.340 0.044 -0.067 0.264 8 L C -1.525 175.286 176.870 -0.099 0.000 1.061 8 L CA -0.932 53.912 54.840 0.007 0.000 0.799 8 L CB 2.407 44.476 42.059 0.017 0.000 1.240 8 L HN 0.069 8.345 8.230 0.076 0.000 0.461 9 A N 0.177 122.857 122.820 -0.233 0.000 2.437 9 A HA 0.371 4.683 4.320 -0.013 0.000 0.288 9 A C -2.234 175.054 177.584 -0.494 0.000 1.201 9 A CA -0.962 50.959 52.037 -0.192 0.000 0.795 9 A CB 3.264 22.212 19.000 -0.086 0.000 1.359 9 A HN 0.814 8.690 8.150 -0.246 0.127 0.435 10 F N -2.829 117.129 119.950 0.013 0.000 2.556 10 F HA 0.564 5.207 4.527 0.012 -0.109 0.314 10 F C 0.109 175.904 175.800 -0.010 0.000 1.106 10 F CA -0.422 57.584 58.000 0.009 0.000 0.911 10 F CB 4.263 43.277 39.000 0.023 0.000 1.190 10 F HN 0.076 8.497 8.300 0.202 0.000 0.448 11 T N 2.790 117.428 114.554 0.140 0.000 3.115 11 T HA 0.069 4.448 4.350 0.048 0.000 0.235 11 T C -0.850 173.897 174.700 0.079 0.000 0.999 11 T CA 1.096 63.235 62.100 0.065 0.000 1.276 11 T CB 0.781 69.651 68.868 0.004 0.000 0.967 11 T HN 0.824 9.034 8.240 0.139 0.113 0.420 12 D N 2.094 122.538 120.400 0.075 0.000 2.505 12 D HA 0.272 4.941 4.640 0.048 0.000 0.250 12 D C -1.955 174.386 176.300 0.068 0.000 1.164 12 D CA -0.680 53.353 54.000 0.056 0.000 0.870 12 D CB 1.846 42.663 40.800 0.029 0.000 1.160 12 D HN -0.211 8.202 8.370 0.072 0.000 0.549 13 V N 2.941 122.888 119.914 0.055 0.000 2.483 13 V HA 0.114 4.342 4.120 0.063 -0.071 0.295 13 V C -2.027 174.077 176.094 0.017 0.000 1.035 13 V CA -1.545 60.778 62.300 0.038 0.000 0.896 13 V CB 2.519 34.334 31.823 -0.014 0.000 0.986 13 V HN 0.255 8.471 8.190 0.043 0.000 0.447 14 D N 7.578 127.991 120.400 0.022 0.000 2.661 14 D HA 0.290 4.935 4.640 0.009 0.000 0.228 14 D C -0.311 176.003 176.300 0.023 0.000 1.210 14 D CA -0.822 53.188 54.000 0.016 0.000 0.826 14 D CB 4.381 45.190 40.800 0.016 0.000 1.542 14 D HN 0.436 8.744 8.370 0.032 0.081 0.447 15 V N 0.588 120.512 119.914 0.017 0.000 2.527 15 V HA -0.391 3.826 4.120 0.025 -0.083 0.255 15 V C -1.822 174.291 176.094 0.032 0.000 1.081 15 V CA 3.332 65.645 62.300 0.022 0.000 1.092 15 V CB 0.477 32.306 31.823 0.011 0.000 0.673 15 V HN 0.746 8.880 8.190 0.010 0.062 0.470 16 D N -3.671 116.745 120.400 0.027 0.000 2.895 16 D HA 0.195 4.857 4.640 0.037 0.000 0.350 16 D C -1.893 174.419 176.300 0.020 0.000 1.389 16 D CA -0.653 53.364 54.000 0.027 0.000 0.812 16 D CB 0.197 41.009 40.800 0.020 0.000 1.164 16 D HN -0.018 8.322 8.370 0.021 0.042 0.455 17 S N -3.880 111.833 115.700 0.022 0.000 2.615 17 S HA 0.155 4.776 4.470 0.005 -0.148 0.333 17 S C -2.301 172.314 174.600 0.025 0.000 0.834 17 S CA 0.197 58.406 58.200 0.015 0.000 0.788 17 S CB 1.230 64.437 63.200 0.012 0.000 1.061 17 S HN 0.120 8.378 8.310 0.031 0.070 0.497 18 I N 3.136 123.722 120.570 0.026 0.000 2.656 18 I HA 0.485 4.936 4.170 0.070 -0.239 0.292 18 I C -1.994 174.167 176.117 0.073 0.000 1.144 18 I CA -0.854 60.485 61.300 0.064 0.000 1.038 18 I CB 5.266 43.313 38.000 0.079 0.000 1.244 18 I HN 0.230 8.444 8.210 0.007 0.000 0.420 19 K N 6.148 126.607 120.400 0.098 0.000 2.274 19 K HA 0.680 5.181 4.320 0.032 -0.163 0.262 19 K C -0.866 175.779 176.600 0.075 0.000 0.961 19 K CA -1.248 55.073 56.287 0.057 0.000 0.833 19 K CB 2.345 34.857 32.500 0.019 0.000 1.102 19 K HN 0.548 8.749 8.250 0.118 0.120 0.436 20 I N -0.957 119.612 120.570 -0.001 0.000 2.740 20 I HA 0.826 4.934 4.170 -0.277 -0.104 0.303 20 I C -2.574 173.381 176.117 -0.270 0.000 1.044 20 I CA -3.061 58.133 61.300 -0.176 0.000 1.064 20 I CB 4.611 42.533 38.000 -0.130 0.000 1.249 20 I HN 0.119 8.335 8.210 0.010 0.000 0.433 21 A N 1.410 124.007 122.820 -0.372 0.000 2.385 21 A HA 0.689 4.591 4.320 -0.910 -0.128 0.290 21 A C -1.644 175.717 177.584 -0.371 0.000 1.094 21 A CA -1.021 50.691 52.037 -0.540 0.000 0.729 21 A CB 2.760 21.515 19.000 -0.407 0.000 1.194 21 A HN 0.560 8.338 8.150 -0.441 0.107 0.442 22 W N 2.924 124.129 121.300 -0.158 0.000 2.367 22 W HA 0.366 4.958 4.660 -0.115 0.000 0.369 22 W C -1.605 174.877 176.519 -0.063 0.000 1.276 22 W CA -2.717 54.570 57.345 -0.096 0.000 1.415 22 W CB 1.062 30.510 29.460 -0.021 0.000 1.306 22 W HN -0.067 7.228 8.180 -1.476 0.000 0.669 23 E N 0.426 120.766 120.200 0.233 0.000 2.259 23 E HA 0.041 4.403 4.350 0.020 0.000 0.281 23 E C -0.214 176.538 176.600 0.253 0.000 1.027 23 E CA -0.692 55.788 56.400 0.133 0.000 0.838 23 E CB 1.354 31.112 29.700 0.097 0.000 1.066 23 E HN 0.018 8.546 8.360 0.279 0.000 0.401 24 S N 4.077 119.875 115.700 0.164 0.000 2.568 24 S HA 0.017 4.696 4.470 0.347 0.000 0.282 24 S C -0.104 174.599 174.600 0.171 0.000 1.338 24 S CA -1.713 56.614 58.200 0.210 0.000 1.045 24 S CB 0.505 63.765 63.200 0.100 0.000 0.873 24 S HN 0.248 8.594 8.310 0.060 0.000 0.516 25 P HA 0.099 4.569 4.420 0.083 0.000 0.243 25 P C -1.639 175.695 177.300 0.056 0.000 1.668 25 P CA -0.616 62.543 63.100 0.098 0.000 0.898 25 P CB -1.116 30.629 31.700 0.075 0.000 1.637 26 Q N -3.232 116.602 119.800 0.058 0.000 2.370 26 Q HA -0.381 3.980 4.340 0.035 0.000 0.266 26 Q C -0.054 175.960 176.000 0.023 0.000 1.094 26 Q CA 1.227 57.050 55.803 0.034 0.000 0.972 26 Q CB -1.960 26.789 28.738 0.020 0.000 1.413 26 Q HN -0.152 8.042 8.270 0.073 0.120 0.536 27 G N -4.218 104.602 108.800 0.034 0.000 4.299 27 G HA2 0.039 4.004 3.960 0.008 0.000 0.290 27 G HA3 0.039 3.971 3.960 -0.046 0.000 0.290 27 G C -1.598 173.347 174.900 0.076 0.000 1.019 27 G CA -0.602 44.505 45.100 0.011 0.000 0.790 27 G HN -0.129 8.145 8.290 0.061 0.052 0.452 28 Q N 0.062 119.921 119.800 0.098 0.000 2.412 28 Q HA -0.437 3.973 4.340 0.115 0.000 0.305 28 Q C -1.761 174.357 176.000 0.198 0.000 1.278 28 Q CA 0.695 56.574 55.803 0.127 0.000 0.910 28 Q CB -0.785 28.013 28.738 0.100 0.000 1.000 28 Q HN 0.074 8.393 8.270 0.082 0.000 0.299 29 V N 2.533 122.590 119.914 0.238 0.000 3.003 29 V HA -0.144 4.208 4.120 0.386 0.000 0.305 29 V C -0.621 175.589 176.094 0.193 0.000 1.078 29 V CA 0.119 62.595 62.300 0.294 0.000 1.083 29 V CB 0.725 32.790 31.823 0.405 0.000 1.039 29 V HN 0.188 8.525 8.190 0.244 0.000 0.481 30 S N 1.454 117.224 115.700 0.116 0.000 2.502 30 S HA 0.055 4.539 4.470 0.024 0.000 0.215 30 S C -0.755 173.844 174.600 -0.000 0.000 1.009 30 S CA 0.548 58.759 58.200 0.017 0.000 0.908 30 S CB 0.918 64.069 63.200 -0.082 0.000 0.801 30 S HN 0.214 8.606 8.310 0.135 0.000 0.505 31 R N -2.882 117.628 120.500 0.017 0.000 2.680 31 R HA 0.148 4.382 4.340 -0.177 0.000 0.269 31 R C -2.929 173.355 176.300 -0.027 0.000 1.026 31 R CA -0.200 55.833 56.100 -0.112 0.000 0.889 31 R CB 3.266 33.447 30.300 -0.198 0.000 1.241 31 R HN -0.624 7.684 8.270 0.063 0.000 0.463 32 Y N -0.467 119.632 120.300 -0.335 0.000 2.346 32 Y HA 0.263 4.788 4.550 -0.243 -0.121 0.332 32 Y C -0.894 174.844 175.900 -0.270 0.000 0.985 32 Y CA -0.511 57.414 58.100 -0.292 0.000 1.112 32 Y CB 3.368 41.633 38.460 -0.325 0.000 1.170 32 Y HN 0.259 8.393 8.280 -0.244 0.000 0.447 33 R N 6.418 126.804 120.500 -0.191 0.000 2.296 33 R HA 0.232 4.736 4.340 0.055 -0.131 0.327 33 R C -1.396 174.842 176.300 -0.102 0.000 1.137 33 R CA -1.052 55.012 56.100 -0.060 0.000 1.020 33 R CB 0.493 30.765 30.300 -0.046 0.000 1.110 33 R HN 0.776 8.841 8.270 -0.341 0.000 0.499 34 V N 9.386 129.265 119.914 -0.059 0.000 2.333 34 V HA 0.470 4.723 4.120 -0.100 -0.193 0.274 34 V C -1.052 174.981 176.094 -0.102 0.000 1.028 34 V CA -0.460 61.805 62.300 -0.059 0.000 0.851 34 V CB 1.320 33.139 31.823 -0.007 0.000 1.000 34 V HN -0.166 8.021 8.190 -0.006 0.000 0.456 35 T N 7.596 122.057 114.554 -0.156 0.000 2.855 35 T HA 0.905 5.024 4.350 -0.699 -0.189 0.281 35 T C -0.953 173.582 174.700 -0.275 0.000 1.007 35 T CA -2.463 59.411 62.100 -0.376 0.000 1.009 35 T CB 2.446 71.195 68.868 -0.198 0.000 0.983 35 T HN 0.510 8.692 8.240 -0.096 0.000 0.455 36 Y N 0.250 120.556 120.300 0.009 0.000 2.373 36 Y HA 0.801 5.508 4.550 -0.015 -0.167 0.336 36 Y C -1.351 174.670 175.900 0.201 0.000 0.979 36 Y CA -2.854 55.218 58.100 -0.048 0.000 1.080 36 Y CB 2.086 40.274 38.460 -0.453 0.000 1.190 36 Y HN 0.057 7.526 8.280 -1.351 0.000 0.446 37 S N 1.343 117.309 115.700 0.444 0.000 2.607 37 S HA 0.629 5.489 4.470 0.350 -0.180 0.303 37 S C -0.747 174.104 174.600 0.417 0.000 1.086 37 S CA -1.742 56.693 58.200 0.392 0.000 0.995 37 S CB 2.906 66.213 63.200 0.177 0.000 1.084 37 S HN 0.949 9.377 8.310 0.374 0.106 0.507 38 S N -0.978 114.805 115.700 0.139 0.000 2.536 38 S HA 0.494 4.894 4.470 -0.117 0.000 0.271 38 S C -1.992 172.570 174.600 -0.062 0.000 1.134 38 S CA -2.292 55.840 58.200 -0.115 0.000 0.897 38 S CB 2.894 65.818 63.200 -0.459 0.000 1.094 38 S HN -0.036 8.255 8.310 0.131 0.097 0.473 39 P HA 0.128 4.534 4.420 -0.022 0.000 0.231 39 P C -1.312 175.958 177.300 -0.051 0.000 1.756 39 P CA 0.479 63.554 63.100 -0.042 0.000 0.990 39 P CB -1.015 30.664 31.700 -0.035 0.000 1.973 40 E N 0.189 120.360 120.200 -0.048 0.000 2.010 40 E HA -0.135 4.196 4.350 -0.031 0.000 0.270 40 E C -0.358 176.223 176.600 -0.031 0.000 1.063 40 E CA 0.337 56.712 56.400 -0.042 0.000 1.947 40 E CB 0.040 29.704 29.700 -0.059 0.000 3.260 40 E HN 0.340 8.608 8.360 -0.041 0.067 1.049 41 D N 0.304 120.682 120.400 -0.037 0.000 2.149 41 D HA -0.094 4.547 4.640 0.001 0.000 0.201 41 D C 0.240 176.544 176.300 0.006 0.000 0.972 41 D CA 0.309 54.308 54.000 -0.002 0.000 0.835 41 D CB 0.481 41.293 40.800 0.020 0.000 0.966 41 D HN 0.043 8.370 8.370 -0.071 0.000 0.476 42 G N -1.767 107.042 108.800 0.015 0.000 2.337 42 G HA2 -0.220 3.744 3.960 0.008 0.000 0.197 42 G HA3 -0.220 3.727 3.960 -0.022 0.000 0.197 42 G C -2.601 172.345 174.900 0.078 0.000 1.238 42 G CA -0.820 44.288 45.100 0.014 0.000 1.119 42 G HN -0.692 7.601 8.290 0.004 0.000 0.514 43 I N 1.265 121.847 120.570 0.021 0.000 2.957 43 I HA 0.806 5.351 4.170 0.217 -0.245 0.310 43 I C -1.442 174.638 176.117 -0.061 0.000 1.063 43 I CA -2.658 58.678 61.300 0.060 0.000 1.033 43 I CB 3.482 41.490 38.000 0.014 0.000 1.230 43 I HN 0.041 8.224 8.210 -0.044 0.000 0.447 44 H N 3.661 122.649 119.070 -0.138 0.000 2.980 44 H HA 0.301 4.809 4.556 -0.080 0.000 0.367 44 H C -2.222 172.799 175.328 -0.512 0.000 1.206 44 H CA -1.358 54.562 56.048 -0.214 0.000 1.126 44 H CB 4.367 34.176 29.762 0.078 0.000 1.838 44 H HN 0.278 8.466 8.280 -0.154 0.000 0.552 45 E N 0.754 120.931 120.200 -0.038 0.000 2.151 45 E HA 0.128 4.338 4.350 -0.234 0.000 0.275 45 E C -1.600 174.969 176.600 -0.051 0.000 0.936 45 E CA -0.993 55.334 56.400 -0.123 0.000 0.777 45 E CB 1.567 31.256 29.700 -0.018 0.000 1.108 45 E HN 0.195 8.711 8.360 0.259 0.000 0.401 46 L N 5.794 127.001 121.223 -0.026 0.000 2.317 46 L HA 0.314 4.747 4.340 0.155 0.000 0.281 46 L C -1.772 175.230 176.870 0.221 0.000 1.024 46 L CA -0.640 54.284 54.840 0.140 0.000 0.810 46 L CB 2.529 44.730 42.059 0.236 0.000 1.240 46 L HN 0.475 8.541 8.230 -0.107 0.099 0.427 47 F N 6.102 126.069 119.950 0.029 0.000 2.584 47 F HA 0.639 5.181 4.527 0.026 0.000 0.328 47 F C -1.696 174.133 175.800 0.050 0.000 1.407 47 F CA -4.257 53.761 58.000 0.029 0.000 1.145 47 F CB 0.527 39.535 39.000 0.014 0.000 1.440 47 F HN 0.472 8.936 8.300 0.273 0.000 0.580 48 P HA 0.148 4.576 4.420 0.014 0.000 0.219 48 P C -1.512 175.718 177.300 -0.117 0.000 1.832 48 P CA -1.256 61.828 63.100 -0.028 0.000 1.014 48 P CB -1.427 30.305 31.700 0.054 0.000 1.939 49 A N 4.290 126.963 122.820 -0.245 0.000 2.519 49 A HA -0.167 3.984 4.320 -0.281 0.000 0.275 49 A C -1.075 176.466 177.584 -0.073 0.000 1.082 49 A CA -0.613 51.294 52.037 -0.216 0.000 0.841 49 A CB -0.709 18.182 19.000 -0.183 0.000 0.984 49 A HN -0.345 7.585 8.150 -0.287 0.048 0.531 50 P HA 0.160 4.569 4.420 -0.019 0.000 0.289 50 P C -0.991 176.304 177.300 -0.008 0.000 1.299 50 P CA -1.082 62.006 63.100 -0.019 0.000 0.766 50 P CB 1.843 33.519 31.700 -0.040 0.000 1.226 51 D N -2.612 117.782 120.400 -0.011 0.000 2.318 51 D HA 0.011 4.655 4.640 0.007 0.000 0.294 51 D C 0.401 176.704 176.300 0.005 0.000 1.091 51 D CA 0.656 54.656 54.000 -0.001 0.000 0.883 51 D CB 1.513 42.307 40.800 -0.010 0.000 1.545 51 D HN 0.200 8.555 8.370 -0.024 0.000 0.513 52 G N -0.363 108.430 108.800 -0.012 0.000 3.465 52 G HA2 -0.177 3.786 3.960 0.005 0.000 0.219 52 G HA3 -0.177 3.784 3.960 0.001 0.000 0.219 52 G C 0.241 175.116 174.900 -0.042 0.000 0.984 52 G CA 0.264 45.358 45.100 -0.010 0.000 0.864 52 G HN -0.280 7.993 8.290 -0.030 0.000 0.485 53 E N -0.670 119.499 120.200 -0.052 0.000 2.340 53 E HA -0.014 4.294 4.350 -0.070 0.000 0.194 53 E C -0.176 176.357 176.600 -0.111 0.000 0.996 53 E CA 0.444 56.801 56.400 -0.072 0.000 0.869 53 E CB 0.595 30.262 29.700 -0.054 0.000 0.835 53 E HN 0.153 8.488 8.360 -0.042 0.000 0.493 54 E N 0.373 120.503 120.200 -0.117 0.000 2.042 54 E HA 0.013 4.249 4.350 -0.190 0.000 0.260 54 E C -1.096 175.341 176.600 -0.271 0.000 0.975 54 E CA -0.455 55.842 56.400 -0.171 0.000 0.799 54 E CB -0.008 29.627 29.700 -0.108 0.000 1.131 54 E HN -0.254 8.054 8.360 -0.087 0.000 0.423 55 D N 3.394 123.532 120.400 -0.437 0.000 2.587 55 D HA 0.232 4.525 4.640 -0.579 0.000 0.233 55 D C -1.325 173.941 176.300 -1.723 0.000 1.213 55 D CA -0.231 53.280 54.000 -0.814 0.000 0.827 55 D CB 0.566 41.017 40.800 -0.580 0.000 1.006 55 D HN 0.165 8.308 8.370 -0.377 0.000 0.490 56 T N -5.149 108.615 114.554 -1.317 0.000 2.804 56 T HA 0.311 3.557 4.350 -1.931 -0.055 0.290 56 T C -1.916 172.440 174.700 -0.574 0.000 1.099 56 T CA -2.327 58.997 62.100 -1.292 0.000 1.011 56 T CB 3.422 71.923 68.868 -0.611 0.000 1.291 56 T HN -0.804 6.898 8.240 -0.749 0.089 0.523 57 A N -1.974 120.775 122.820 -0.117 0.000 2.527 57 A HA 0.314 4.731 4.320 0.161 0.000 0.293 57 A C -2.447 175.169 177.584 0.054 0.000 1.117 57 A CA -0.983 51.153 52.037 0.166 0.000 0.723 57 A CB 2.858 22.125 19.000 0.444 0.000 1.313 57 A HN 0.602 8.546 8.150 -0.169 0.104 0.411 58 E N 0.729 120.956 120.200 0.046 0.000 2.346 58 E HA 0.222 4.576 4.350 0.006 0.000 0.239 58 E C -0.579 176.015 176.600 -0.010 0.000 0.943 58 E CA -0.771 55.635 56.400 0.010 0.000 0.751 58 E CB 1.066 30.766 29.700 0.000 0.000 1.241 58 E HN 0.303 8.703 8.360 0.067 0.000 0.423 59 L N 5.668 126.870 121.223 -0.035 0.000 2.391 59 L HA -0.007 4.237 4.340 -0.160 0.000 0.249 59 L C -1.086 175.739 176.870 -0.075 0.000 1.308 59 L CA -0.458 54.310 54.840 -0.121 0.000 1.209 59 L CB -1.855 40.086 42.059 -0.196 0.000 1.401 59 L HN 0.301 8.525 8.230 -0.010 0.000 0.416 60 Q N 2.958 122.730 119.800 -0.046 0.000 2.331 60 Q HA 0.067 4.399 4.340 -0.014 0.000 0.257 60 Q C 0.277 176.266 176.000 -0.019 0.000 0.957 60 Q CA -0.148 55.642 55.803 -0.022 0.000 0.923 60 Q CB 0.475 29.207 28.738 -0.010 0.000 1.212 60 Q HN -0.041 8.159 8.270 -0.041 0.045 0.443 61 G N 3.088 111.884 108.800 -0.006 0.000 2.678 61 G HA2 -0.272 3.697 3.960 0.015 0.000 0.175 61 G HA3 -0.272 3.691 3.960 0.005 0.000 0.175 61 G C -1.686 173.229 174.900 0.025 0.000 1.078 61 G CA -0.093 45.012 45.100 0.009 0.000 0.864 61 G HN 0.420 8.709 8.290 -0.002 0.000 0.521 62 L N -1.951 119.294 121.223 0.038 0.000 2.665 62 L HA 0.136 4.539 4.340 0.107 0.000 0.201 62 L C -0.114 176.797 176.870 0.068 0.000 1.805 62 L CA -1.136 53.752 54.840 0.080 0.000 3.015 62 L CB 0.897 43.017 42.059 0.103 0.000 2.866 62 L HN -0.567 7.680 8.230 0.029 0.000 0.765 63 R N -5.567 114.969 120.500 0.060 0.000 2.433 63 R HA 0.174 4.653 4.340 0.029 -0.122 0.029 63 R C -2.799 173.510 176.300 0.015 0.000 0.820 63 R CA 0.264 56.384 56.100 0.033 0.000 3.313 63 R CB -0.775 29.546 30.300 0.036 0.000 0.894 63 R HN -0.085 8.228 8.270 0.072 0.000 0.556 64 P HA 0.081 4.485 4.420 -0.027 0.000 0.274 64 P C -0.998 176.291 177.300 -0.018 0.000 1.256 64 P CA -0.528 62.553 63.100 -0.032 0.000 0.795 64 P CB 0.815 32.460 31.700 -0.092 0.000 1.038 65 G N -3.668 105.116 108.800 -0.027 0.000 4.959 65 G HA2 0.167 4.205 3.960 -0.002 0.000 0.297 65 G HA3 0.167 4.120 3.960 -0.012 0.000 0.297 65 G C -1.686 173.198 174.900 -0.027 0.000 1.351 65 G CA -0.599 44.492 45.100 -0.015 0.000 1.016 65 G HN 0.091 8.360 8.290 -0.036 0.000 0.592 66 S N -1.208 114.467 115.700 -0.042 0.000 2.851 66 S HA 0.152 4.602 4.470 -0.034 0.000 0.317 66 S C -1.254 173.328 174.600 -0.030 0.000 1.144 66 S CA -1.570 56.603 58.200 -0.045 0.000 0.862 66 S CB 1.604 64.763 63.200 -0.069 0.000 1.259 66 S HN -0.791 7.486 8.310 -0.055 0.000 0.564 67 E N 2.360 122.546 120.200 -0.023 0.000 2.220 67 E HA 0.121 4.618 4.350 0.015 -0.138 0.272 67 E C -0.972 175.667 176.600 0.065 0.000 1.099 67 E CA 0.613 57.022 56.400 0.015 0.000 0.907 67 E CB -0.149 29.556 29.700 0.008 0.000 1.022 67 E HN 0.327 8.669 8.360 -0.030 0.000 0.428 68 Y N 9.598 129.906 120.300 0.012 0.000 2.350 68 Y HA 0.095 4.682 4.550 0.062 0.000 0.340 68 Y C -0.276 175.677 175.900 0.089 0.000 1.006 68 Y CA -1.506 56.628 58.100 0.058 0.000 1.166 68 Y CB 1.518 40.013 38.460 0.059 0.000 1.168 68 Y HN 0.923 9.327 8.280 0.207 0.000 0.502 69 T N 9.657 124.497 114.554 0.477 0.000 2.855 69 T HA 0.033 4.516 4.350 0.221 0.000 0.290 69 T C -1.230 173.635 174.700 0.275 0.000 0.941 69 T CA 0.643 62.916 62.100 0.287 0.000 1.030 69 T CB -1.182 67.809 68.868 0.204 0.000 0.935 69 T HN 0.022 8.556 8.240 0.490 0.000 0.564 70 V N 8.250 128.295 119.914 0.219 0.000 2.612 70 V HA 0.387 4.753 4.120 0.179 -0.139 0.301 70 V C -1.265 174.907 176.094 0.130 0.000 1.046 70 V CA -1.050 61.355 62.300 0.174 0.000 0.946 70 V CB 2.209 34.137 31.823 0.176 0.000 1.003 70 V HN 0.021 8.349 8.190 0.230 0.000 0.459 71 S N 4.233 119.978 115.700 0.076 0.000 2.733 71 S HA 0.547 5.196 4.470 0.039 -0.155 0.307 71 S C -1.469 173.110 174.600 -0.036 0.000 1.127 71 S CA -0.843 57.370 58.200 0.022 0.000 1.097 71 S CB 1.286 64.486 63.200 0.001 0.000 1.003 71 S HN 0.984 9.219 8.310 0.071 0.118 0.477 72 V N 9.016 128.893 119.914 -0.060 0.000 2.406 72 V HA -0.047 3.947 4.120 -0.209 0.000 0.272 72 V C -2.036 173.914 176.094 -0.240 0.000 1.043 72 V CA -0.119 62.070 62.300 -0.184 0.000 0.915 72 V CB 0.860 32.560 31.823 -0.205 0.000 0.988 72 V HN 1.198 9.288 8.190 -0.017 0.090 0.466 73 V N 7.952 127.666 119.914 -0.333 0.000 2.483 73 V HA 0.273 4.203 4.120 -0.317 0.000 0.297 73 V C -1.217 174.442 176.094 -0.726 0.000 1.027 73 V CA -2.271 59.799 62.300 -0.384 0.000 0.855 73 V CB 2.925 34.608 31.823 -0.233 0.000 0.995 73 V HN -0.118 7.882 8.190 -0.318 0.000 0.424 74 A N 7.301 129.612 122.820 -0.850 0.000 2.327 74 A HA 0.134 3.023 4.320 -2.386 0.000 0.255 74 A C -1.321 175.946 177.584 -0.529 0.000 1.099 74 A CA -0.042 51.293 52.037 -1.169 0.000 0.801 74 A CB 1.095 19.698 19.000 -0.662 0.000 1.062 74 A HN 0.417 8.226 8.150 -0.568 0.000 0.496 75 L N -3.237 117.785 121.223 -0.336 0.000 2.301 75 L HA 0.356 4.639 4.340 -0.094 0.000 0.249 75 L C -1.251 175.671 176.870 0.087 0.000 1.069 75 L CA -0.984 53.796 54.840 -0.101 0.000 0.865 75 L CB 4.264 46.268 42.059 -0.093 0.000 1.467 75 L HN -0.393 7.631 8.230 -0.344 0.000 0.419 76 H N -0.970 118.071 119.070 -0.049 0.000 3.800 76 H HA 0.083 4.634 4.556 -0.009 0.000 0.501 76 H C -1.004 174.320 175.328 -0.006 0.000 1.751 76 H CA 0.737 56.773 56.048 -0.020 0.000 1.651 76 H CB 0.844 30.592 29.762 -0.024 0.000 2.581 76 H HN 0.311 8.634 8.280 0.071 0.000 0.618 77 D N 3.378 123.723 120.400 -0.093 0.000 4.082 77 D HA -0.343 4.267 4.640 -0.050 0.000 0.219 77 D C -0.980 175.326 176.300 0.010 0.000 1.343 77 D CA 3.063 57.036 54.000 -0.044 0.000 2.348 77 D CB -0.481 40.291 40.800 -0.046 0.000 1.236 77 D HN 0.318 8.607 8.370 -0.135 0.000 0.406 78 D N -0.494 119.926 120.400 0.032 0.000 3.443 78 D HA 0.159 4.814 4.640 0.025 0.000 0.243 78 D C -1.272 175.044 176.300 0.028 0.000 1.446 78 D CA 0.608 54.624 54.000 0.027 0.000 0.880 78 D CB 0.405 41.216 40.800 0.017 0.000 1.470 78 D HN 0.122 8.446 8.370 0.057 0.080 0.658 79 M N 0.198 119.816 119.600 0.030 0.000 2.755 79 M HA 0.291 4.775 4.480 0.008 0.000 0.298 79 M C -0.796 175.493 176.300 -0.018 0.000 1.251 79 M CA -0.721 54.586 55.300 0.011 0.000 0.817 79 M CB 2.124 34.742 32.600 0.029 0.000 1.760 79 M HN -0.452 7.859 8.290 0.035 0.000 0.473 80 E N 1.380 121.560 120.200 -0.032 0.000 3.651 80 E HA 0.221 4.533 4.350 -0.063 0.000 0.220 80 E C -1.151 175.411 176.600 -0.063 0.000 1.222 80 E CA -0.674 55.696 56.400 -0.051 0.000 1.114 80 E CB 0.497 30.175 29.700 -0.037 0.000 1.278 80 E HN 0.148 8.492 8.360 -0.027 0.000 0.412 81 S N 1.223 116.872 115.700 -0.084 0.000 2.569 81 S HA -0.188 4.242 4.470 -0.068 0.000 0.274 81 S C 0.009 174.561 174.600 -0.080 0.000 1.353 81 S CA 0.804 58.953 58.200 -0.086 0.000 1.023 81 S CB 0.905 64.035 63.200 -0.117 0.000 0.876 81 S HN -0.105 8.148 8.310 -0.096 0.000 0.540 82 Q N 1.481 121.245 119.800 -0.060 0.000 2.398 82 Q HA -0.176 4.141 4.340 -0.039 0.000 0.329 82 Q C -1.696 174.268 176.000 -0.060 0.000 1.079 82 Q CA 0.098 55.873 55.803 -0.046 0.000 1.041 82 Q CB 0.160 28.881 28.738 -0.030 0.000 1.084 82 Q HN 0.123 8.361 8.270 -0.053 0.000 0.386 83 P HA -0.125 4.239 4.420 -0.093 0.000 0.276 83 P C -1.624 175.655 177.300 -0.036 0.000 1.264 83 P CA -0.469 62.595 63.100 -0.060 0.000 0.769 83 P CB 0.372 32.046 31.700 -0.043 0.000 0.840 84 L N 6.920 128.117 121.223 -0.044 0.000 2.315 84 L HA 0.229 4.577 4.340 0.014 0.000 0.283 84 L C -1.452 175.432 176.870 0.023 0.000 1.089 84 L CA -0.657 54.182 54.840 -0.001 0.000 0.833 84 L CB 1.210 43.270 42.059 0.002 0.000 1.170 84 L HN 0.385 8.564 8.230 -0.085 0.000 0.442 85 I N 5.957 126.557 120.570 0.050 0.000 2.612 85 I HA 0.371 4.716 4.170 0.073 -0.131 0.295 85 I C 0.713 176.910 176.117 0.133 0.000 1.011 85 I CA -1.847 59.502 61.300 0.081 0.000 1.326 85 I CB 0.997 39.042 38.000 0.075 0.000 1.427 85 I HN 0.086 8.324 8.210 0.047 0.000 0.537 86 G N 5.648 114.559 108.800 0.184 0.000 3.598 86 G HA2 0.393 4.558 3.960 0.341 0.000 0.320 86 G HA3 0.393 4.572 3.960 0.364 0.000 0.320 86 G C -1.586 173.515 174.900 0.334 0.000 1.560 86 G CA -0.044 45.252 45.100 0.326 0.000 0.904 86 G HN 0.678 8.981 8.290 0.165 0.086 0.489 87 T N 5.059 119.748 114.554 0.226 0.000 2.776 87 T HA 0.148 4.778 4.350 0.159 -0.185 0.292 87 T C -0.586 174.122 174.700 0.013 0.000 0.921 87 T CA 1.038 63.219 62.100 0.134 0.000 1.038 87 T CB 0.155 69.081 68.868 0.097 0.000 0.910 87 T HN -0.096 8.269 8.240 0.207 0.000 0.536 88 Q N 8.182 127.943 119.800 -0.065 0.000 2.348 88 Q HA 0.345 4.429 4.340 -0.427 0.000 0.271 88 Q C -1.904 174.009 176.000 -0.145 0.000 1.067 88 Q CA -1.755 53.836 55.803 -0.353 0.000 0.839 88 Q CB 3.930 32.168 28.738 -0.834 0.000 1.354 88 Q HN -0.254 8.055 8.270 0.064 0.000 0.447 89 S N 4.172 119.775 115.700 -0.162 0.000 2.411 89 S HA 0.089 4.579 4.470 -0.034 -0.040 0.294 89 S C -0.815 173.753 174.600 -0.053 0.000 1.115 89 S CA -0.466 57.691 58.200 -0.071 0.000 1.071 89 S CB 0.599 63.757 63.200 -0.069 0.000 0.967 89 S HN 0.311 8.481 8.310 -0.234 0.000 0.488 90 T N 8.393 122.947 114.554 -0.001 0.000 2.736 90 T HA -0.276 4.087 4.350 0.021 0.000 0.275 90 T C -0.417 174.282 174.700 -0.003 0.000 0.962 90 T CA 0.668 62.780 62.100 0.020 0.000 1.214 90 T CB -0.385 68.520 68.868 0.060 0.000 0.904 90 T HN 0.885 9.023 8.240 0.021 0.115 0.529 91 A N 7.367 130.181 122.820 -0.010 0.000 2.519 91 A HA -0.213 4.096 4.320 -0.018 0.000 0.275 91 A C -0.216 177.366 177.584 -0.004 0.000 1.082 91 A CA 0.354 52.384 52.037 -0.011 0.000 0.841 91 A CB -0.376 18.619 19.000 -0.008 0.000 0.984 91 A HN -0.049 8.093 8.150 -0.014 0.000 0.531 92 I N -0.284 120.281 120.570 -0.008 0.000 3.292 92 I HA -0.107 4.060 4.170 -0.004 0.000 0.279 92 I C -1.303 174.812 176.117 -0.003 0.000 1.268 92 I CA -3.337 57.959 61.300 -0.006 0.000 1.342 92 I CB -0.855 37.139 38.000 -0.009 0.000 1.366 92 I HN -0.656 7.547 8.210 -0.012 0.000 0.615 93 P HA 0.015 4.435 4.420 0.001 0.000 0.256 93 P C -1.641 175.658 177.300 -0.002 0.000 1.688 93 P CA -0.265 62.834 63.100 -0.001 0.000 1.162 93 P CB -1.723 29.977 31.700 0.000 0.000 1.870 94 A N 0.000 122.819 122.820 -0.002 0.000 2.254 94 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 94 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 94 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 94 A HN 0.000 8.129 8.150 -0.002 0.020 0.486