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 2k6p_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRIDKFLQSV GLVKRRVLAT DMCNVGAVWL NGSCAKASKE VKAGDTISLH DATA SEQUENCE YLKGIEEYTI LQIPALKNVP RKDTHLYIAP KTKE 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 4.498 4.480 0.031 0.000 0.227 1 M C 0.000 176.283 176.300 -0.028 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 R N 2.477 122.988 120.500 0.018 0.000 2.808 2 R HA 0.417 4.807 4.340 -0.058 -0.085 0.272 2 R C -0.698 175.647 176.300 0.075 0.000 0.995 2 R CA -1.386 54.714 56.100 -0.000 0.000 0.917 2 R CB 3.370 33.672 30.300 0.003 0.000 1.217 2 R HN 0.480 8.789 8.270 0.066 0.000 0.471 3 I N 1.835 122.433 120.570 0.046 0.000 2.381 3 I HA -0.493 3.816 4.170 0.232 0.000 0.255 3 I C 0.289 176.490 176.117 0.141 0.000 1.140 3 I CA 3.036 64.415 61.300 0.131 0.000 1.404 3 I CB -0.078 37.974 38.000 0.086 0.000 1.075 3 I HN 0.008 8.213 8.210 -0.007 0.000 0.433 4 D N -1.093 119.359 120.400 0.086 0.000 2.077 4 D HA -0.255 4.560 4.640 0.058 -0.140 0.196 4 D C 1.620 177.960 176.300 0.067 0.000 0.986 4 D CA 2.612 56.650 54.000 0.063 0.000 0.829 4 D CB -0.655 40.166 40.800 0.035 0.000 0.983 4 D HN 0.253 8.620 8.370 0.063 0.040 0.453 5 K N -2.228 118.218 120.400 0.076 0.000 2.404 5 K HA -0.012 4.328 4.320 0.034 0.000 0.194 5 K C 0.747 177.404 176.600 0.094 0.000 1.023 5 K CA 0.510 56.833 56.287 0.061 0.000 1.094 5 K CB -0.047 32.479 32.500 0.044 0.000 0.841 5 K HN -0.679 7.617 8.250 0.076 0.000 0.523 6 F N -0.540 119.396 119.950 -0.023 0.000 2.053 6 F HA -0.255 4.250 4.527 -0.038 0.000 0.292 6 F C -0.075 175.706 175.800 -0.031 0.000 1.125 6 F CA 3.047 61.030 58.000 -0.028 0.000 1.193 6 F CB 0.744 39.733 39.000 -0.020 0.000 0.996 6 F HN 0.025 8.235 8.300 0.250 0.240 0.470 7 L N -8.143 113.025 121.223 -0.090 0.000 2.509 7 L HA -0.013 4.048 4.340 -0.466 0.000 0.222 7 L C 1.312 178.102 176.870 -0.133 0.000 1.123 7 L CA 1.100 55.803 54.840 -0.228 0.000 0.856 7 L CB -0.363 41.638 42.059 -0.097 0.000 0.985 7 L HN -0.821 7.518 8.230 0.182 0.000 0.456 8 Q N -2.759 117.008 119.800 -0.056 0.000 2.408 8 Q HA -0.015 4.411 4.340 -0.033 -0.106 0.205 8 Q C 0.462 176.434 176.000 -0.047 0.000 0.919 8 Q CA 1.742 57.525 55.803 -0.034 0.000 0.932 8 Q CB 0.533 29.270 28.738 -0.000 0.000 1.058 8 Q HN -0.561 7.656 8.270 -0.016 0.044 0.517 9 S N -2.811 112.847 115.700 -0.070 0.000 2.741 9 S HA 0.253 4.695 4.470 -0.046 0.000 0.247 9 S C -1.063 173.480 174.600 -0.096 0.000 1.050 9 S CA -0.967 57.196 58.200 -0.062 0.000 1.025 9 S CB -0.480 62.699 63.200 -0.036 0.000 0.897 9 S HN -0.378 7.834 8.310 -0.091 0.043 0.508 10 V N -5.791 114.038 119.914 -0.141 0.000 3.570 10 V HA 0.526 4.718 4.120 -0.119 -0.143 0.257 10 V C -0.072 175.953 176.094 -0.115 0.000 1.272 10 V CA -1.996 60.209 62.300 -0.158 0.000 1.079 10 V CB 1.505 33.157 31.823 -0.286 0.000 0.829 10 V HN -0.981 7.055 8.190 -0.145 0.067 0.454 11 G N -2.377 106.362 108.800 -0.101 0.000 2.198 11 G HA2 -0.270 3.658 3.960 -0.052 0.000 0.156 11 G HA3 -0.270 3.647 3.960 -0.072 0.000 0.156 11 G C -0.521 174.333 174.900 -0.077 0.000 1.012 11 G CA 0.063 45.119 45.100 -0.074 0.000 0.692 11 G HN -0.451 7.777 8.290 -0.104 0.000 0.492 12 L N -0.292 120.870 121.223 -0.102 0.000 2.062 12 L HA -0.010 4.277 4.340 -0.088 0.000 0.202 12 L C 0.090 176.949 176.870 -0.019 0.000 1.079 12 L CA 1.949 56.736 54.840 -0.089 0.000 0.755 12 L CB 0.685 42.650 42.059 -0.157 0.000 0.913 12 L HN -0.397 7.758 8.230 -0.126 0.000 0.445 13 V N -4.094 115.817 119.914 -0.005 0.000 2.409 13 V HA 0.262 4.412 4.120 0.051 0.000 0.290 13 V C -1.713 174.386 176.094 0.009 0.000 1.017 13 V CA -1.965 60.355 62.300 0.033 0.000 0.841 13 V CB -0.135 31.730 31.823 0.070 0.000 1.003 13 V HN -0.687 7.483 8.190 -0.034 0.000 0.426 14 K N 6.882 127.287 120.400 0.009 0.000 2.213 14 K HA 0.347 4.664 4.320 -0.004 0.000 0.270 14 K C -0.033 176.570 176.600 0.006 0.000 1.002 14 K CA -0.312 55.976 56.287 0.001 0.000 0.868 14 K CB 0.760 33.259 32.500 -0.002 0.000 1.093 14 K HN 0.149 8.409 8.250 0.016 0.000 0.454 15 R N 2.128 122.629 120.500 0.002 0.000 2.766 15 R HA 0.224 4.566 4.340 0.003 0.000 0.270 15 R C -1.180 175.120 176.300 -0.000 0.000 1.035 15 R CA -0.565 55.536 56.100 0.002 0.000 0.911 15 R CB 2.437 32.738 30.300 0.001 0.000 1.243 15 R HN 0.368 8.638 8.270 -0.001 0.000 0.460 16 R N 2.263 122.763 120.500 -0.000 0.000 2.547 16 R HA 0.380 4.719 4.340 -0.001 0.000 0.280 16 R C -1.685 174.614 176.300 -0.001 0.000 1.630 16 R CA -0.148 55.952 56.100 -0.001 0.000 1.470 16 R CB 0.258 30.558 30.300 -0.000 0.000 1.178 16 R HN 0.241 8.511 8.270 0.000 0.000 0.591 17 V N 4.158 124.071 119.914 -0.002 0.000 2.891 17 V HA 0.177 4.295 4.120 -0.002 0.000 0.304 17 V C -0.195 175.897 176.094 -0.002 0.000 1.171 17 V CA -1.003 61.295 62.300 -0.002 0.000 0.943 17 V CB 2.480 34.301 31.823 -0.003 0.000 1.037 17 V HN -0.062 8.127 8.190 -0.001 0.000 0.427 18 L N 2.458 123.680 121.223 -0.002 0.000 2.610 18 L HA 0.206 4.545 4.340 -0.002 0.000 0.232 18 L C -0.765 176.103 176.870 -0.003 0.000 1.149 18 L CA 0.602 55.441 54.840 -0.002 0.000 0.872 18 L CB -0.684 41.374 42.059 -0.002 0.000 0.992 18 L HN 0.419 8.647 8.230 -0.002 0.000 0.447 19 A N 0.573 123.391 122.820 -0.003 0.000 2.293 19 A HA 0.159 4.477 4.320 -0.004 0.000 0.312 19 A C -0.474 177.107 177.584 -0.004 0.000 1.309 19 A CA -1.143 50.892 52.037 -0.004 0.000 0.839 19 A CB 0.708 19.705 19.000 -0.005 0.000 1.155 19 A HN -0.563 7.504 8.150 -0.003 0.080 0.501 20 T N 2.601 117.153 114.554 -0.003 0.000 2.758 20 T HA -0.171 4.178 4.350 -0.001 0.000 0.281 20 T C -0.630 174.067 174.700 -0.004 0.000 0.963 20 T CA 0.848 62.947 62.100 -0.001 0.000 1.201 20 T CB 0.160 69.029 68.868 0.002 0.000 0.906 20 T HN 0.249 8.488 8.240 -0.003 0.000 0.528 21 D N 5.849 126.244 120.400 -0.008 0.000 2.301 21 D HA -0.014 4.619 4.640 -0.011 0.000 0.206 21 D C 1.418 177.709 176.300 -0.015 0.000 0.979 21 D CA 2.813 56.805 54.000 -0.014 0.000 0.874 21 D CB 0.718 41.506 40.800 -0.020 0.000 0.968 21 D HN 0.421 8.786 8.370 -0.008 0.000 0.510 22 M N 0.401 119.994 119.600 -0.012 0.000 2.202 22 M HA -0.345 4.117 4.480 -0.031 0.000 0.262 22 M C 0.878 177.194 176.300 0.026 0.000 1.063 22 M CA 4.339 59.636 55.300 -0.004 0.000 1.097 22 M CB -0.474 32.132 32.600 0.010 0.000 1.382 22 M HN 0.225 8.509 8.290 -0.009 0.000 0.413 23 C N -8.556 110.756 119.300 0.020 0.000 2.495 23 C HA -0.044 4.440 4.460 0.040 0.000 0.275 23 C C 0.861 175.859 174.990 0.013 0.000 1.392 23 C CA 0.532 59.562 59.018 0.021 0.000 1.766 23 C CB 0.424 28.167 27.740 0.005 0.000 1.933 23 C HN -0.004 8.207 8.230 0.011 0.025 0.519 24 N N 0.225 118.928 118.700 0.004 0.000 2.368 24 N HA -0.052 4.687 4.740 -0.002 0.000 0.178 24 N C 1.659 177.167 175.510 -0.003 0.000 1.021 24 N CA 2.022 55.071 53.050 -0.002 0.000 0.875 24 N CB 0.461 38.943 38.487 -0.008 0.000 1.020 24 N HN -0.544 7.670 8.380 0.001 0.167 0.433 25 V N -3.906 116.001 119.914 -0.012 0.000 2.568 25 V HA -0.164 3.935 4.120 -0.034 0.000 0.253 25 V C 1.216 177.288 176.094 -0.037 0.000 1.072 25 V CA 1.500 63.782 62.300 -0.030 0.000 1.084 25 V CB -0.141 31.652 31.823 -0.049 0.000 0.676 25 V HN 0.240 8.309 8.190 -0.012 0.113 0.469 26 G N -3.662 105.152 108.800 0.023 0.000 2.173 26 G HA2 -0.305 3.770 3.960 0.192 0.000 0.174 26 G HA3 -0.305 3.653 3.960 -0.004 0.000 0.174 26 G C -1.302 173.701 174.900 0.172 0.000 1.025 26 G CA -0.112 45.046 45.100 0.096 0.000 0.706 26 G HN -0.614 7.670 8.290 0.038 0.029 0.499 27 A N -2.042 120.885 122.820 0.179 0.000 2.014 27 A HA 0.206 4.758 4.320 0.276 -0.066 0.210 27 A C -0.088 177.701 177.584 0.342 0.000 1.188 27 A CA 0.167 52.341 52.037 0.227 0.000 0.731 27 A CB 1.717 20.765 19.000 0.079 0.000 0.858 27 A HN -0.116 8.103 8.150 0.114 0.000 0.464 28 V N 0.258 120.349 119.914 0.295 0.000 2.421 28 V HA -0.202 4.057 4.120 0.231 0.000 0.271 28 V C -1.454 174.843 176.094 0.337 0.000 1.031 28 V CA 1.918 64.366 62.300 0.248 0.000 1.032 28 V CB -1.229 30.655 31.823 0.102 0.000 1.009 28 V HN -0.702 7.616 8.190 0.214 0.000 0.477 29 W N 8.142 129.485 121.300 0.072 0.000 2.934 29 W HA 0.381 5.235 4.660 0.048 -0.165 0.333 29 W C -2.454 174.102 176.519 0.063 0.000 1.035 29 W CA -0.815 56.570 57.345 0.066 0.000 1.256 29 W CB 2.916 32.429 29.460 0.087 0.000 1.306 29 W HN 0.002 8.410 8.180 0.381 0.000 0.430 30 L N 3.307 124.606 121.223 0.127 0.000 2.322 30 L HA 0.415 4.834 4.340 0.132 0.000 0.281 30 L C -0.213 176.708 176.870 0.085 0.000 1.014 30 L CA -1.229 53.666 54.840 0.092 0.000 0.815 30 L CB 2.752 44.820 42.059 0.014 0.000 1.247 30 L HN 0.591 8.810 8.230 -0.018 0.000 0.421 31 N N 6.201 124.965 118.700 0.105 0.000 2.735 31 N HA -0.269 4.525 4.740 0.091 0.000 0.248 31 N C -0.067 175.528 175.510 0.141 0.000 1.083 31 N CA 0.687 53.792 53.050 0.093 0.000 0.703 31 N CB -0.649 37.865 38.487 0.044 0.000 1.005 31 N HN 0.908 9.355 8.380 0.112 0.000 0.550 32 G N -4.907 104.039 108.800 0.244 0.000 2.198 32 G HA2 -0.454 3.779 3.960 0.456 0.000 0.260 32 G HA3 -0.454 3.661 3.960 0.259 0.000 0.260 32 G C -1.126 174.065 174.900 0.485 0.000 1.025 32 G CA 0.379 45.702 45.100 0.373 0.000 0.769 32 G HN 0.369 8.800 8.290 0.253 0.011 0.507 33 S N -0.599 115.247 115.700 0.244 0.000 2.548 33 S HA 0.279 4.474 4.470 -0.459 0.000 0.276 33 S C -1.301 172.699 174.600 -1.000 0.000 1.129 33 S CA -1.343 56.647 58.200 -0.350 0.000 0.931 33 S CB 3.155 66.240 63.200 -0.192 0.000 1.068 33 S HN -0.562 7.755 8.310 0.239 0.137 0.480 34 C N 2.845 120.920 119.300 -2.041 0.000 2.642 34 C HA 0.104 3.216 4.460 -2.511 -0.159 0.420 34 C C -0.193 174.366 174.990 -0.718 0.000 1.349 34 C CA -0.220 57.713 59.018 -1.808 0.000 1.821 34 C CB 0.319 27.310 27.740 -1.247 0.000 2.637 34 C HN 0.490 7.458 8.230 -2.102 0.000 0.605 35 A N 4.917 127.466 122.820 -0.451 0.000 2.498 35 A HA 0.240 4.429 4.320 -0.219 0.000 0.298 35 A C -2.277 175.231 177.584 -0.127 0.000 1.075 35 A CA -0.807 51.097 52.037 -0.221 0.000 0.714 35 A CB 2.202 21.116 19.000 -0.144 0.000 1.299 35 A HN 0.314 8.191 8.150 -0.454 0.000 0.407 36 K N -1.407 118.939 120.400 -0.090 0.000 2.525 36 K HA -0.009 4.282 4.320 -0.049 0.000 0.262 36 K C 1.421 178.004 176.600 -0.028 0.000 1.049 36 K CA 0.003 56.258 56.287 -0.053 0.000 0.961 36 K CB 0.652 33.123 32.500 -0.048 0.000 1.258 36 K HN 0.194 8.387 8.250 -0.096 0.000 0.501 37 A N -1.819 120.991 122.820 -0.017 0.000 2.532 37 A HA 0.058 4.380 4.320 0.004 0.000 0.273 37 A C -1.183 176.397 177.584 -0.008 0.000 1.342 37 A CA 1.006 53.040 52.037 -0.005 0.000 0.929 37 A CB -0.991 18.008 19.000 -0.001 0.000 1.051 37 A HN 0.285 8.423 8.150 -0.020 0.000 0.521 38 S N -2.548 113.142 115.700 -0.017 0.000 3.073 38 S HA 0.028 4.491 4.470 -0.013 0.000 0.252 38 S C -1.090 173.495 174.600 -0.026 0.000 0.953 38 S CA -0.462 57.727 58.200 -0.018 0.000 1.105 38 S CB 0.885 64.073 63.200 -0.020 0.000 1.070 38 S HN -0.359 7.832 8.310 -0.024 0.104 0.574 39 K N 3.326 123.709 120.400 -0.029 0.000 2.253 39 K HA 0.194 4.489 4.320 -0.041 0.000 0.277 39 K C -1.748 174.828 176.600 -0.040 0.000 1.053 39 K CA -0.993 55.271 56.287 -0.039 0.000 0.892 39 K CB 1.392 33.862 32.500 -0.048 0.000 1.102 39 K HN -0.563 7.673 8.250 -0.023 0.000 0.469 40 E N 6.541 126.714 120.200 -0.045 0.000 2.384 40 E HA -0.193 4.125 4.350 -0.053 0.000 0.266 40 E C -0.201 176.350 176.600 -0.082 0.000 1.012 40 E CA 0.323 56.689 56.400 -0.057 0.000 0.901 40 E CB 0.746 30.417 29.700 -0.049 0.000 0.967 40 E HN 0.276 8.611 8.360 -0.042 0.000 0.435 41 V N 1.178 121.017 119.914 -0.126 0.000 2.973 41 V HA 0.337 4.372 4.120 -0.142 0.000 0.314 41 V C -1.150 174.838 176.094 -0.178 0.000 1.066 41 V CA -2.194 59.993 62.300 -0.188 0.000 1.021 41 V CB 1.908 33.511 31.823 -0.367 0.000 1.076 41 V HN 0.026 8.140 8.190 -0.126 0.000 0.462 42 K N 1.118 121.419 120.400 -0.165 0.000 2.400 42 K HA 0.216 4.470 4.320 -0.109 0.000 0.246 42 K C -1.137 175.395 176.600 -0.114 0.000 0.995 42 K CA -1.714 54.504 56.287 -0.115 0.000 0.840 42 K CB 3.301 35.761 32.500 -0.066 0.000 1.293 42 K HN -0.069 8.081 8.250 -0.166 0.000 0.445 43 A N -0.634 122.149 122.820 -0.061 0.000 2.332 43 A HA -0.078 4.228 4.320 -0.024 0.000 0.258 43 A C 0.729 178.315 177.584 0.003 0.000 1.087 43 A CA 0.553 52.579 52.037 -0.018 0.000 0.802 43 A CB 0.196 19.205 19.000 0.014 0.000 1.042 43 A HN -0.037 8.083 8.150 -0.049 0.000 0.489 44 G N 0.588 109.408 108.800 0.034 0.000 2.258 44 G HA2 -0.364 3.711 3.960 0.058 0.000 0.274 44 G HA3 -0.364 3.617 3.960 0.034 0.000 0.274 44 G C -0.957 173.962 174.900 0.032 0.000 1.021 44 G CA 0.740 45.864 45.100 0.041 0.000 0.798 44 G HN 0.101 8.351 8.290 0.056 0.074 0.507 45 D N -2.035 118.379 120.400 0.023 0.000 2.569 45 D HA 0.266 4.922 4.640 0.027 0.000 0.266 45 D C -0.849 175.486 176.300 0.058 0.000 1.164 45 D CA -1.104 52.910 54.000 0.022 0.000 1.071 45 D CB 3.262 44.051 40.800 -0.017 0.000 1.183 45 D HN -0.724 7.623 8.370 0.014 0.031 0.613 46 T N 0.499 115.095 114.554 0.069 0.000 2.940 46 T HA 0.554 5.110 4.350 0.133 -0.125 0.288 46 T C -0.810 173.976 174.700 0.143 0.000 1.033 46 T CA -0.316 61.852 62.100 0.114 0.000 1.033 46 T CB 2.290 71.222 68.868 0.108 0.000 1.079 46 T HN 0.251 8.523 8.240 0.053 0.000 0.496 47 I N 2.857 123.555 120.570 0.213 0.000 2.503 47 I HA 0.257 4.552 4.170 0.208 0.000 0.282 47 I C -1.871 174.422 176.117 0.293 0.000 1.059 47 I CA -1.842 59.608 61.300 0.250 0.000 1.081 47 I CB 0.900 39.080 38.000 0.301 0.000 1.210 47 I HN 0.946 9.192 8.210 0.230 0.102 0.450 48 S N 6.866 122.733 115.700 0.277 0.000 2.616 48 S HA 0.570 5.320 4.470 0.237 -0.139 0.277 48 S C -1.407 173.362 174.600 0.281 0.000 1.234 48 S CA 0.053 58.413 58.200 0.266 0.000 1.028 48 S CB 1.594 64.956 63.200 0.269 0.000 0.988 48 S HN 0.470 8.947 8.310 0.278 0.000 0.522 49 L N 0.741 122.115 121.223 0.252 0.000 2.505 49 L HA 0.355 5.066 4.340 0.296 -0.192 0.266 49 L C -1.906 175.140 176.870 0.294 0.000 0.954 49 L CA -0.590 54.435 54.840 0.310 0.000 0.852 49 L CB 4.517 46.815 42.059 0.397 0.000 1.282 49 L HN -0.030 8.317 8.230 0.194 0.000 0.403 50 H N 5.523 124.697 119.070 0.172 0.000 2.467 50 H HA 0.203 4.823 4.556 0.106 0.000 0.326 50 H C -1.708 173.677 175.328 0.095 0.000 1.094 50 H CA -0.620 55.487 56.048 0.099 0.000 1.253 50 H CB 2.228 31.974 29.762 -0.028 0.000 1.439 50 H HN 0.228 8.682 8.280 0.291 0.000 0.479 51 Y N 1.345 121.632 120.300 -0.023 0.000 2.805 51 Y HA 0.066 4.672 4.550 0.093 0.000 0.323 51 Y C -0.868 175.051 175.900 0.032 0.000 1.279 51 Y CA -0.963 57.160 58.100 0.037 0.000 1.103 51 Y CB 3.713 42.174 38.460 0.001 0.000 1.324 51 Y HN -0.012 8.238 8.280 -0.050 0.000 0.498 52 L N -3.673 117.675 121.223 0.209 0.000 2.529 52 L HA 0.277 4.683 4.340 0.110 0.000 0.223 52 L C 0.492 177.413 176.870 0.084 0.000 1.113 52 L CA 1.301 56.212 54.840 0.119 0.000 0.861 52 L CB 0.336 42.450 42.059 0.092 0.000 1.012 52 L HN -0.045 8.350 8.230 0.275 0.000 0.461 53 K N -1.583 118.874 120.400 0.094 0.000 2.348 53 K HA 0.331 4.666 4.320 0.025 0.000 0.194 53 K C 0.125 176.720 176.600 -0.008 0.000 1.052 53 K CA 0.883 57.190 56.287 0.033 0.000 1.004 53 K CB 1.202 33.715 32.500 0.021 0.000 0.873 53 K HN 0.085 8.394 8.250 0.167 0.042 0.523 54 G N -0.210 108.580 108.800 -0.015 0.000 2.340 54 G HA2 -0.048 3.855 3.960 -0.097 0.000 0.298 54 G HA3 -0.048 3.866 3.960 -0.077 0.000 0.298 54 G C -2.450 172.389 174.900 -0.103 0.000 1.498 54 G CA -0.527 44.527 45.100 -0.077 0.000 0.847 54 G HN -0.506 7.811 8.290 0.046 0.000 0.594 55 I N -0.070 120.407 120.570 -0.155 0.000 2.577 55 I HA 0.250 4.497 4.170 -0.118 -0.148 0.300 55 I C -0.560 175.509 176.117 -0.080 0.000 0.990 55 I CA -1.965 59.246 61.300 -0.148 0.000 1.283 55 I CB 1.121 38.988 38.000 -0.221 0.000 1.411 55 I HN 0.057 8.175 8.210 -0.153 0.000 0.515 56 E N 3.643 123.843 120.200 0.000 0.000 2.263 56 E HA 0.294 4.588 4.350 -0.094 0.000 0.268 56 E C -2.155 174.509 176.600 0.106 0.000 0.884 56 E CA -0.979 55.427 56.400 0.011 0.000 0.766 56 E CB 3.860 33.629 29.700 0.115 0.000 1.196 56 E HN 0.233 8.626 8.360 0.056 0.000 0.416 57 E N 5.404 125.590 120.200 -0.023 0.000 2.141 57 E HA 0.473 5.126 4.350 0.204 -0.181 0.259 57 E C -0.806 175.797 176.600 0.004 0.000 0.883 57 E CA -1.436 55.006 56.400 0.071 0.000 0.744 57 E CB 1.491 31.209 29.700 0.031 0.000 1.150 57 E HN 0.382 8.660 8.360 -0.136 0.000 0.420 58 Y N 5.499 125.844 120.300 0.074 0.000 2.436 58 Y HA 0.378 5.135 4.550 0.061 -0.170 0.336 58 Y C 0.373 176.335 175.900 0.104 0.000 1.318 58 Y CA -0.792 57.358 58.100 0.084 0.000 1.493 58 Y CB 2.476 40.997 38.460 0.102 0.000 1.547 58 Y HN 1.317 9.848 8.280 0.583 0.099 0.549 59 T N 1.156 115.886 114.554 0.292 0.000 2.921 59 T HA 0.443 5.045 4.350 0.184 -0.141 0.297 59 T C -0.890 173.951 174.700 0.236 0.000 1.013 59 T CA -0.522 61.701 62.100 0.205 0.000 0.990 59 T CB 2.001 70.947 68.868 0.130 0.000 1.023 59 T HN 0.854 9.194 8.240 0.340 0.103 0.447 60 I N 6.798 127.487 120.570 0.199 0.000 2.436 60 I HA -0.023 4.555 4.170 0.374 -0.184 0.289 60 I C -0.143 176.077 176.117 0.172 0.000 1.083 60 I CA 0.402 61.832 61.300 0.216 0.000 1.372 60 I CB -0.742 37.271 38.000 0.022 0.000 1.408 60 I HN 1.042 9.213 8.210 0.145 0.126 0.516 61 L N 7.013 128.369 121.223 0.223 0.000 2.270 61 L HA -0.170 4.246 4.340 0.127 0.000 0.210 61 L C 0.458 177.432 176.870 0.173 0.000 1.104 61 L CA 1.356 56.298 54.840 0.170 0.000 0.804 61 L CB 0.434 42.586 42.059 0.154 0.000 0.937 61 L HN 0.909 9.170 8.230 0.299 0.148 0.450 62 Q N -4.255 115.687 119.800 0.237 0.000 2.900 62 Q HA 0.052 4.461 4.340 0.114 0.000 0.297 62 Q C -2.280 173.821 176.000 0.168 0.000 0.889 62 Q CA -0.261 55.660 55.803 0.197 0.000 0.777 62 Q CB 4.074 32.958 28.738 0.243 0.000 1.518 62 Q HN -0.804 7.624 8.270 0.304 0.025 0.430 63 I N 1.554 122.156 120.570 0.054 0.000 2.460 63 I HA 0.318 4.473 4.170 -0.026 0.000 0.277 63 I C -1.281 174.789 176.117 -0.078 0.000 1.057 63 I CA -3.009 58.271 61.300 -0.033 0.000 1.179 63 I CB 0.320 38.281 38.000 -0.067 0.000 1.329 63 I HN 0.202 8.444 8.210 0.053 0.000 0.478 64 P HA -0.006 4.358 4.420 -0.093 0.000 0.233 64 P C -0.683 176.528 177.300 -0.148 0.000 1.167 64 P CA 0.186 63.143 63.100 -0.238 0.000 0.770 64 P CB 0.460 31.778 31.700 -0.638 0.000 0.837 65 A N -1.318 121.428 122.820 -0.123 0.000 2.734 65 A HA -0.221 4.071 4.320 -0.045 0.000 0.296 65 A C -0.933 176.614 177.584 -0.063 0.000 1.474 65 A CA 0.690 52.688 52.037 -0.065 0.000 0.735 65 A CB -1.929 17.045 19.000 -0.043 0.000 1.062 65 A HN -0.183 7.825 8.150 -0.131 0.063 0.463 66 L N -3.403 117.769 121.223 -0.085 0.000 2.358 66 L HA 0.205 4.518 4.340 -0.045 0.000 0.268 66 L C 0.201 177.053 176.870 -0.030 0.000 1.032 66 L CA -0.968 53.834 54.840 -0.063 0.000 0.805 66 L CB 0.845 42.848 42.059 -0.094 0.000 1.253 66 L HN -0.614 7.550 8.230 -0.110 0.000 0.452 67 K N 0.010 120.398 120.400 -0.019 0.000 2.056 67 K HA -0.098 4.220 4.320 -0.004 0.000 0.205 67 K C -0.284 176.307 176.600 -0.014 0.000 1.035 67 K CA 1.607 57.888 56.287 -0.010 0.000 0.955 67 K CB 0.728 33.225 32.500 -0.006 0.000 0.769 67 K HN 0.221 8.460 8.250 -0.018 0.000 0.447 68 N N -0.523 118.169 118.700 -0.014 0.000 2.623 68 N HA 0.087 4.960 4.740 -0.025 -0.148 0.256 68 N C -0.723 174.779 175.510 -0.012 0.000 1.045 68 N CA -0.442 52.598 53.050 -0.017 0.000 0.863 68 N CB 0.976 39.456 38.487 -0.011 0.000 1.182 68 N HN -0.320 8.054 8.380 -0.010 0.000 0.523 69 V N 4.926 124.828 119.914 -0.021 0.000 2.415 69 V HA 0.142 4.280 4.120 0.030 0.000 0.267 69 V C -1.095 175.002 176.094 0.004 0.000 1.042 69 V CA -1.596 60.709 62.300 0.008 0.000 1.000 69 V CB -0.052 31.785 31.823 0.024 0.000 1.015 69 V HN 0.155 8.320 8.190 -0.042 0.000 0.478 70 P HA 0.065 4.484 4.420 -0.002 0.000 0.296 70 P C -0.432 176.874 177.300 0.009 0.000 1.295 70 P CA -0.804 62.301 63.100 0.009 0.000 0.754 70 P CB 0.792 32.501 31.700 0.016 0.000 1.311 71 R N -1.679 118.825 120.500 0.006 0.000 4.394 71 R HA 0.021 4.360 4.340 -0.002 0.000 0.257 71 R C -0.276 176.037 176.300 0.022 0.000 1.727 71 R CA 0.743 56.847 56.100 0.007 0.000 1.497 71 R CB -1.277 29.024 30.300 0.002 0.000 1.406 71 R HN 0.399 8.673 8.270 0.006 0.000 0.745 72 K N -1.528 118.891 120.400 0.031 0.000 2.625 72 K HA 0.087 4.426 4.320 0.031 0.000 0.202 72 K C 0.042 176.664 176.600 0.036 0.000 1.412 72 K CA 0.708 57.016 56.287 0.033 0.000 0.989 72 K CB 1.553 34.071 32.500 0.031 0.000 1.682 72 K HN -0.457 7.725 8.250 0.034 0.089 0.496 73 D N -1.373 119.058 120.400 0.051 0.000 2.525 73 D HA 0.174 4.794 4.640 -0.032 0.000 0.229 73 D C -0.029 176.295 176.300 0.041 0.000 1.202 73 D CA 0.550 54.568 54.000 0.030 0.000 0.828 73 D CB 0.320 41.185 40.800 0.110 0.000 1.008 73 D HN -0.154 8.257 8.370 0.067 0.000 0.493 74 T N 0.546 115.133 114.554 0.054 0.000 3.273 74 T HA 0.016 4.469 4.350 0.173 0.000 0.254 74 T C -0.723 173.968 174.700 -0.015 0.000 1.002 74 T CA 0.035 62.166 62.100 0.051 0.000 0.913 74 T CB -0.450 68.415 68.868 -0.006 0.000 1.056 74 T HN -0.251 7.936 8.240 0.046 0.081 0.576 75 H N -0.253 118.761 119.070 -0.094 0.000 2.916 75 H HA 0.264 4.802 4.556 -0.031 0.000 0.262 75 H C -0.795 174.456 175.328 -0.129 0.000 1.178 75 H CA -0.420 55.583 56.048 -0.076 0.000 1.090 75 H CB 0.235 29.964 29.762 -0.054 0.000 1.657 75 H HN 0.113 8.289 8.280 -0.010 0.098 0.601 76 L N -2.043 119.087 121.223 -0.155 0.000 3.259 76 L HA 0.002 4.295 4.340 -0.079 0.000 0.292 76 L C -0.842 175.852 176.870 -0.294 0.000 1.219 76 L CA 0.573 55.257 54.840 -0.261 0.000 1.035 76 L CB 1.243 43.067 42.059 -0.392 0.000 1.424 76 L HN -0.443 7.610 8.230 -0.296 0.000 0.603 77 Y N -3.370 117.004 120.300 0.123 0.000 2.526 77 Y HA 0.024 4.674 4.550 0.166 0.000 0.265 77 Y C -0.633 175.415 175.900 0.247 0.000 1.092 77 Y CA -0.727 57.475 58.100 0.171 0.000 1.277 77 Y CB 1.790 40.348 38.460 0.164 0.000 1.228 77 Y HN -0.557 7.703 8.280 -0.033 0.000 0.507 78 I N -2.505 118.239 120.570 0.290 0.000 2.722 78 I HA 0.765 5.387 4.170 0.342 -0.247 0.292 78 I C -2.789 173.460 176.117 0.219 0.000 1.267 78 I CA -1.741 59.727 61.300 0.280 0.000 1.036 78 I CB 3.788 41.909 38.000 0.201 0.000 1.281 78 I HN -0.794 7.532 8.210 0.193 0.000 0.423 79 A N 5.942 128.937 122.820 0.292 0.000 2.594 79 A HA 0.612 5.105 4.320 0.288 0.000 0.295 79 A C -3.156 174.566 177.584 0.231 0.000 1.071 79 A CA -2.125 50.077 52.037 0.274 0.000 0.685 79 A CB 2.709 21.823 19.000 0.190 0.000 1.285 79 A HN 0.332 8.667 8.150 0.308 0.000 0.405 80 P HA -0.080 3.709 4.420 -1.052 0.000 0.271 80 P C -1.017 176.152 177.300 -0.220 0.000 1.233 80 P CA -0.995 61.788 63.100 -0.528 0.000 0.764 80 P CB 0.065 31.412 31.700 -0.589 0.000 0.825 81 K N 5.184 125.478 120.400 -0.177 0.000 2.469 81 K HA -0.135 4.166 4.320 -0.032 0.000 0.274 81 K C -0.436 176.111 176.600 -0.089 0.000 0.983 81 K CA 1.276 57.517 56.287 -0.076 0.000 0.974 81 K CB 0.633 33.110 32.500 -0.037 0.000 0.913 81 K HN 0.287 8.403 8.250 -0.223 0.000 0.493 82 T N 1.555 116.079 114.554 -0.050 0.000 2.786 82 T HA 0.130 4.447 4.350 -0.055 0.000 0.316 82 T C -1.424 173.260 174.700 -0.027 0.000 1.503 82 T CA -0.502 61.570 62.100 -0.047 0.000 1.019 82 T CB 1.034 69.871 68.868 -0.051 0.000 1.415 82 T HN -0.260 7.962 8.240 -0.030 0.000 0.496 83 K N 3.274 123.659 120.400 -0.025 0.000 2.656 83 K HA 0.349 4.661 4.320 -0.013 0.000 0.241 83 K C -0.687 175.903 176.600 -0.016 0.000 0.967 83 K CA -0.025 56.252 56.287 -0.017 0.000 0.946 83 K CB 0.977 33.468 32.500 -0.014 0.000 1.164 83 K HN 0.245 8.477 8.250 -0.031 0.000 0.459 84 E N 0.000 120.192 120.200 -0.014 0.000 2.725 84 E HA 0.000 4.341 4.350 -0.015 0.000 0.291 84 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 84 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 84 E HN 0.000 8.353 8.360 -0.012 0.000 0.440