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 2kjl_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSYADSSRNA VLTNGGRTLR AECRNADGNW VTSELDLDTI IGNNDGHFQW DATA SEQUENCE GGQNFTETAE DIRFHPKEGA AEQPILRARL RDCNGEFHDR DVNLNRIQNV DATA SEQUENCE NGRLVFQ 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 4.463 4.480 -0.028 0.000 0.227 1 M C 0.000 176.285 176.300 -0.024 0.000 1.140 1 M CA 0.000 55.283 55.300 -0.029 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.036 0.000 1.302 2 S N -3.440 112.247 115.700 -0.022 0.000 2.672 2 S HA 0.375 4.868 4.470 0.038 0.000 0.271 2 S C 0.735 175.354 174.600 0.032 0.000 1.171 2 S CA -0.459 57.753 58.200 0.020 0.000 0.817 2 S CB 1.674 64.886 63.200 0.020 0.000 1.150 2 S HN -0.558 7.731 8.310 -0.036 0.000 0.478 3 Y N 0.695 120.974 120.300 -0.035 0.000 2.274 3 Y HA -0.263 4.269 4.550 -0.029 0.000 0.290 3 Y C 1.144 177.028 175.900 -0.026 0.000 1.145 3 Y CA 1.565 59.649 58.100 -0.027 0.000 1.203 3 Y CB -0.858 37.590 38.460 -0.020 0.000 0.984 3 Y HN 0.785 9.238 8.280 0.455 0.100 0.533 4 A N 0.317 122.585 122.820 -0.921 0.000 2.032 4 A HA -0.327 3.446 4.320 -0.912 0.000 0.221 4 A C 1.979 179.357 177.584 -0.345 0.000 1.165 4 A CA 2.064 53.648 52.037 -0.756 0.000 0.645 4 A CB -1.154 17.491 19.000 -0.591 0.000 0.807 4 A HN 0.447 8.042 8.150 -0.893 0.018 0.453 5 D N -2.364 117.904 120.400 -0.220 0.000 2.182 5 D HA -0.220 4.344 4.640 -0.125 0.000 0.201 5 D C 0.758 176.989 176.300 -0.116 0.000 0.986 5 D CA 2.305 56.227 54.000 -0.130 0.000 0.847 5 D CB 0.258 41.013 40.800 -0.076 0.000 0.942 5 D HN -0.387 7.715 8.370 -0.206 0.144 0.467 6 S N -1.895 113.730 115.700 -0.124 0.000 2.835 6 S HA 0.275 4.674 4.470 -0.119 0.000 0.248 6 S C -1.581 172.910 174.600 -0.181 0.000 1.070 6 S CA -0.475 57.656 58.200 -0.115 0.000 1.090 6 S CB 0.219 63.400 63.200 -0.032 0.000 0.978 6 S HN -0.314 7.778 8.310 -0.137 0.135 0.510 7 S N 0.577 116.144 115.700 -0.223 0.000 2.568 7 S HA 0.955 5.491 4.470 -0.184 -0.176 0.302 7 S C -1.075 173.385 174.600 -0.234 0.000 1.082 7 S CA -1.569 56.513 58.200 -0.197 0.000 1.009 7 S CB 3.119 66.238 63.200 -0.135 0.000 1.069 7 S HN -0.498 7.567 8.310 -0.245 0.098 0.500 8 R N -0.752 119.623 120.500 -0.209 0.000 2.752 8 R HA 0.315 4.565 4.340 -0.149 0.000 0.271 8 R C -1.607 174.645 176.300 -0.079 0.000 1.026 8 R CA -0.486 55.500 56.100 -0.189 0.000 0.901 8 R CB 2.667 32.767 30.300 -0.333 0.000 1.243 8 R HN 0.483 8.545 8.270 -0.172 0.104 0.463 9 N N -1.606 117.070 118.700 -0.040 0.000 2.725 9 N HA -0.418 4.335 4.740 0.023 0.000 0.249 9 N C -2.194 173.370 175.510 0.090 0.000 1.103 9 N CA 0.856 53.918 53.050 0.020 0.000 0.707 9 N CB -0.746 37.749 38.487 0.013 0.000 1.043 9 N HN 0.514 8.858 8.380 -0.061 0.000 0.553 10 A N -2.234 120.674 122.820 0.146 0.000 2.395 10 A HA 0.298 5.064 4.320 0.279 -0.278 0.286 10 A C -0.811 177.044 177.584 0.452 0.000 1.193 10 A CA -0.420 51.823 52.037 0.343 0.000 0.852 10 A CB 0.043 19.355 19.000 0.518 0.000 1.118 10 A HN -0.216 7.960 8.150 0.087 0.026 0.524 11 V N 3.397 123.532 119.914 0.369 0.000 2.971 11 V HA 0.243 4.690 4.120 0.544 0.000 0.309 11 V C -1.407 174.822 176.094 0.226 0.000 1.130 11 V CA -1.534 60.982 62.300 0.360 0.000 0.964 11 V CB 4.645 36.577 31.823 0.182 0.000 1.029 11 V HN 0.688 9.024 8.190 0.243 0.000 0.427 12 L N 4.184 125.553 121.223 0.242 0.000 2.371 12 L HA 0.539 5.021 4.340 -0.043 -0.167 0.272 12 L C 0.521 177.428 176.870 0.061 0.000 1.124 12 L CA -0.186 54.699 54.840 0.076 0.000 0.816 12 L CB 0.699 42.828 42.059 0.117 0.000 1.129 12 L HN 0.337 8.789 8.230 0.371 0.000 0.448 13 T N 3.798 118.364 114.554 0.021 0.000 2.887 13 T HA 0.259 4.625 4.350 0.027 0.000 0.292 13 T C -1.363 173.339 174.700 0.003 0.000 1.087 13 T CA -1.630 60.481 62.100 0.017 0.000 1.009 13 T CB 3.102 71.978 68.868 0.013 0.000 1.203 13 T HN 0.758 8.881 8.240 -0.005 0.114 0.518 14 N N 0.105 118.804 118.700 -0.002 0.000 2.909 14 N HA -0.358 4.374 4.740 -0.014 0.000 0.242 14 N C -0.913 174.581 175.510 -0.027 0.000 0.975 14 N CA 1.075 54.116 53.050 -0.015 0.000 0.921 14 N CB -0.279 38.196 38.487 -0.019 0.000 1.112 14 N HN 0.682 9.063 8.380 0.003 0.000 0.581 15 G N -5.584 103.207 108.800 -0.016 0.000 2.141 15 G HA2 -0.233 3.720 3.960 -0.011 0.000 0.195 15 G HA3 -0.233 3.700 3.960 -0.044 0.000 0.195 15 G C -0.178 174.705 174.900 -0.029 0.000 1.012 15 G CA -0.095 44.990 45.100 -0.025 0.000 0.696 15 G HN -0.034 8.176 8.290 -0.001 0.079 0.508 16 G N -2.275 106.527 108.800 0.004 0.000 2.131 16 G HA2 -0.329 3.675 3.960 0.072 0.000 0.223 16 G HA3 -0.329 3.663 3.960 0.053 0.000 0.223 16 G C -0.386 174.540 174.900 0.044 0.000 0.990 16 G CA 0.164 45.291 45.100 0.044 0.000 0.671 16 G HN -0.471 7.723 8.290 0.011 0.103 0.521 17 R N -3.449 117.048 120.500 -0.006 0.000 2.282 17 R HA 0.076 4.442 4.340 0.043 0.000 0.195 17 R C -0.558 175.758 176.300 0.027 0.000 0.909 17 R CA 0.426 56.528 56.100 0.003 0.000 1.039 17 R CB 1.504 31.771 30.300 -0.054 0.000 1.015 17 R HN -0.309 7.917 8.270 -0.016 0.034 0.513 18 T N 1.883 116.436 114.554 -0.002 0.000 2.841 18 T HA 0.351 4.811 4.350 -0.026 -0.126 0.285 18 T C -2.300 172.357 174.700 -0.072 0.000 0.991 18 T CA 0.289 62.373 62.100 -0.027 0.000 0.966 18 T CB 3.043 71.899 68.868 -0.020 0.000 0.962 18 T HN 0.089 8.327 8.240 -0.003 0.000 0.438 19 L N 7.350 128.499 121.223 -0.123 0.000 2.272 19 L HA 0.336 4.504 4.340 -0.286 0.000 0.284 19 L C -2.177 174.605 176.870 -0.147 0.000 1.045 19 L CA -0.761 53.942 54.840 -0.229 0.000 0.842 19 L CB 1.523 43.384 42.059 -0.330 0.000 1.224 19 L HN 1.133 9.184 8.230 -0.102 0.118 0.430 20 R N 8.415 128.867 120.500 -0.079 0.000 2.255 20 R HA 0.640 5.117 4.340 -0.023 -0.150 0.326 20 R C -2.117 174.212 176.300 0.048 0.000 0.986 20 R CA -2.204 53.890 56.100 -0.010 0.000 0.847 20 R CB 2.095 32.405 30.300 0.017 0.000 1.111 20 R HN 0.279 8.503 8.270 -0.076 0.000 0.452 21 A N 4.573 127.428 122.820 0.059 0.000 2.594 21 A HA 0.421 4.974 4.320 0.122 -0.160 0.295 21 A C -3.074 174.557 177.584 0.077 0.000 1.071 21 A CA -0.827 51.283 52.037 0.122 0.000 0.685 21 A CB 4.190 23.360 19.000 0.284 0.000 1.285 21 A HN 1.116 9.282 8.150 0.026 0.000 0.405 22 E N 0.904 121.124 120.200 0.034 0.000 2.081 22 E HA 0.799 5.350 4.350 0.033 -0.181 0.276 22 E C -0.426 176.127 176.600 -0.079 0.000 0.950 22 E CA -1.679 54.713 56.400 -0.014 0.000 0.776 22 E CB 1.048 30.716 29.700 -0.053 0.000 1.094 22 E HN 0.645 8.912 8.360 0.020 0.106 0.402 23 C N 2.751 122.051 119.300 -0.000 0.000 2.417 23 C HA 1.052 5.743 4.460 -0.096 -0.289 0.324 23 C C -0.218 174.805 174.990 0.055 0.000 1.240 23 C CA -3.358 55.659 59.018 -0.001 0.000 1.632 23 C CB 4.310 32.107 27.740 0.095 0.000 2.241 23 C HN 1.071 9.328 8.230 0.046 0.000 0.499 24 R N 5.084 125.627 120.500 0.072 0.000 2.543 24 R HA 0.363 5.067 4.340 0.336 -0.163 0.277 24 R C -0.990 175.395 176.300 0.140 0.000 1.074 24 R CA -0.383 55.855 56.100 0.230 0.000 1.076 24 R CB 0.793 31.299 30.300 0.343 0.000 0.993 24 R HN -0.118 8.145 8.270 -0.013 0.000 0.459 25 N N 1.661 120.441 118.700 0.133 0.000 2.431 25 N HA 0.090 4.931 4.740 0.073 -0.058 0.289 25 N C 0.957 176.509 175.510 0.069 0.000 1.277 25 N CA -0.905 52.195 53.050 0.084 0.000 0.972 25 N CB 0.785 39.314 38.487 0.070 0.000 1.143 25 N HN 0.251 8.621 8.380 0.163 0.108 0.578 26 A N -1.874 120.974 122.820 0.047 0.000 2.070 26 A HA -0.194 4.148 4.320 0.036 0.000 0.220 26 A C 0.616 178.220 177.584 0.034 0.000 1.159 26 A CA 2.469 54.527 52.037 0.035 0.000 0.656 26 A CB -0.383 18.631 19.000 0.024 0.000 0.800 26 A HN -0.002 8.358 8.150 0.042 -0.185 0.453 27 D N -3.111 117.311 120.400 0.037 0.000 2.333 27 D HA -0.043 4.609 4.640 0.020 0.000 0.208 27 D C 1.020 177.338 176.300 0.031 0.000 0.984 27 D CA -0.033 53.983 54.000 0.027 0.000 0.873 27 D CB 0.597 41.409 40.800 0.020 0.000 0.935 27 D HN -0.135 8.370 8.370 0.043 -0.109 0.521 28 G N -2.247 106.588 108.800 0.059 0.000 2.184 28 G HA2 -0.385 3.645 3.960 0.117 0.000 0.206 28 G HA3 -0.385 3.600 3.960 0.042 0.000 0.206 28 G C -0.481 174.470 174.900 0.085 0.000 0.995 28 G CA -0.292 44.855 45.100 0.078 0.000 0.651 28 G HN -0.492 7.810 8.290 0.072 0.031 0.511 29 N N 1.068 119.815 118.700 0.078 0.000 2.514 29 N HA 0.114 4.825 4.740 -0.048 0.000 0.277 29 N C -0.486 175.175 175.510 0.251 0.000 1.126 29 N CA -0.446 52.645 53.050 0.068 0.000 0.978 29 N CB 0.838 39.351 38.487 0.043 0.000 1.106 29 N HN 0.103 8.754 8.380 0.070 -0.230 0.461 30 W N 1.423 122.733 121.300 0.017 0.000 2.419 30 W HA -0.065 4.611 4.660 0.026 0.000 0.312 30 W C -0.542 175.992 176.519 0.025 0.000 1.323 30 W CA -1.183 56.176 57.345 0.023 0.000 1.293 30 W CB -0.520 28.954 29.460 0.023 0.000 1.324 30 W HN 0.248 8.478 8.180 0.083 0.000 0.512 31 V N 6.298 126.348 119.914 0.228 0.000 2.495 31 V HA 0.237 4.437 4.120 0.134 0.000 0.298 31 V C -0.619 175.536 176.094 0.102 0.000 1.031 31 V CA -1.862 60.521 62.300 0.137 0.000 0.871 31 V CB 1.742 33.625 31.823 0.100 0.000 0.988 31 V HN 0.834 9.016 8.190 0.209 0.133 0.432 32 T N 9.343 123.949 114.554 0.087 0.000 2.738 32 T HA 0.112 4.620 4.350 0.061 -0.121 0.294 32 T C -0.685 174.042 174.700 0.045 0.000 0.914 32 T CA 1.350 63.489 62.100 0.064 0.000 1.052 32 T CB -0.151 68.754 68.868 0.061 0.000 0.897 32 T HN 0.404 8.698 8.240 0.089 0.000 0.522 33 S N 8.024 123.745 115.700 0.035 0.000 2.537 33 S HA 0.290 4.769 4.470 0.015 0.000 0.301 33 S C -1.472 173.122 174.600 -0.009 0.000 1.092 33 S CA -0.444 57.764 58.200 0.013 0.000 1.048 33 S CB 2.755 65.960 63.200 0.008 0.000 1.053 33 S HN 0.766 9.102 8.310 0.043 0.000 0.501 34 E N 2.369 122.556 120.200 -0.020 0.000 2.256 34 E HA 0.791 5.348 4.350 -0.052 -0.239 0.268 34 E C -1.365 175.206 176.600 -0.048 0.000 0.877 34 E CA -1.497 54.881 56.400 -0.036 0.000 0.757 34 E CB 3.570 33.260 29.700 -0.017 0.000 1.183 34 E HN 0.248 8.601 8.360 -0.012 0.000 0.418 35 L N 4.585 125.762 121.223 -0.077 0.000 2.349 35 L HA 0.442 4.758 4.340 -0.039 0.000 0.278 35 L C -2.037 174.798 176.870 -0.057 0.000 0.996 35 L CA -1.584 53.217 54.840 -0.066 0.000 0.825 35 L CB 3.252 45.255 42.059 -0.092 0.000 1.243 35 L HN 0.869 8.925 8.230 -0.103 0.112 0.412 36 D N 8.578 128.960 120.400 -0.030 0.000 2.349 36 D HA 0.077 4.844 4.640 -0.012 -0.134 0.266 36 D C 1.129 177.424 176.300 -0.008 0.000 1.293 36 D CA 1.681 55.672 54.000 -0.014 0.000 0.926 36 D CB -0.411 40.386 40.800 -0.005 0.000 1.090 36 D HN 0.577 8.934 8.370 -0.022 0.000 0.502 37 L N 5.751 126.987 121.223 0.022 0.000 2.046 37 L HA -0.398 3.894 4.340 -0.079 0.000 0.208 37 L C 1.032 178.003 176.870 0.167 0.000 1.077 37 L CA 2.904 57.768 54.840 0.040 0.000 0.747 37 L CB -0.455 41.683 42.059 0.131 0.000 0.896 37 L HN 0.319 8.474 8.230 0.022 0.088 0.432 38 D N -4.627 115.922 120.400 0.248 0.000 2.384 38 D HA -0.212 4.695 4.640 0.444 0.000 0.222 38 D C 1.625 177.978 176.300 0.087 0.000 0.976 38 D CA 2.313 56.440 54.000 0.211 0.000 0.915 38 D CB -0.724 40.101 40.800 0.040 0.000 0.896 38 D HN -0.396 8.072 8.370 0.180 0.009 0.523 39 T N -0.016 114.554 114.554 0.025 0.000 3.014 39 T HA 0.091 4.442 4.350 0.001 0.000 0.250 39 T C -0.122 174.529 174.700 -0.081 0.000 1.060 39 T CA 1.766 63.857 62.100 -0.015 0.000 1.040 39 T CB 0.965 69.826 68.868 -0.012 0.000 0.971 39 T HN -0.117 7.899 8.240 0.021 0.236 0.497 40 I N -5.650 114.818 120.570 -0.170 0.000 4.263 40 I HA 0.276 4.254 4.170 -0.319 0.000 0.335 40 I C -2.017 173.854 176.117 -0.411 0.000 1.389 40 I CA -0.757 60.300 61.300 -0.404 0.000 1.156 40 I CB 1.961 39.465 38.000 -0.827 0.000 1.510 40 I HN -0.459 7.554 8.210 -0.124 0.122 0.566 41 I N 1.256 121.655 120.570 -0.285 0.000 2.498 41 I HA 0.675 4.683 4.170 -0.524 -0.153 0.290 41 I C -1.667 174.330 176.117 -0.200 0.000 1.032 41 I CA -1.656 59.360 61.300 -0.473 0.000 1.073 41 I CB 3.504 40.909 38.000 -0.993 0.000 1.251 41 I HN 0.078 8.207 8.210 -0.135 0.000 0.426 42 G N 3.879 112.571 108.800 -0.179 0.000 2.533 42 G HA2 0.318 4.367 3.960 0.149 0.000 0.304 42 G HA3 0.318 4.277 3.960 -0.001 0.000 0.304 42 G C -3.116 171.770 174.900 -0.023 0.000 1.263 42 G CA -1.760 43.344 45.100 0.006 0.000 0.964 42 G HN 0.683 8.697 8.290 -0.282 0.108 0.479 43 N N 1.218 119.937 118.700 0.030 0.000 2.476 43 N HA 0.106 4.855 4.740 -0.200 -0.129 0.257 43 N C -0.632 174.859 175.510 -0.033 0.000 0.970 43 N CA -1.239 51.769 53.050 -0.070 0.000 0.938 43 N CB 1.435 39.891 38.487 -0.052 0.000 1.144 43 N HN 0.275 8.703 8.380 0.081 0.000 0.500 44 N N 8.098 126.788 118.700 -0.017 0.000 2.949 44 N HA 0.111 4.864 4.740 0.022 0.000 0.243 44 N C -0.851 174.675 175.510 0.026 0.000 1.113 44 N CA -0.743 52.328 53.050 0.035 0.000 0.980 44 N CB -0.150 38.398 38.487 0.102 0.000 1.256 44 N HN 0.746 8.982 8.380 -0.046 0.116 0.508 45 D N 1.465 121.865 120.400 -0.000 0.000 2.686 45 D HA -0.425 4.214 4.640 -0.001 0.000 0.235 45 D C -0.812 175.484 176.300 -0.007 0.000 1.160 45 D CA 1.602 55.600 54.000 -0.003 0.000 0.645 45 D CB -1.758 39.039 40.800 -0.005 0.000 1.039 45 D HN 0.063 8.430 8.370 -0.004 0.000 0.423 46 G N -7.092 101.690 108.800 -0.031 0.000 2.207 46 G HA2 -0.493 3.420 3.960 -0.080 0.000 0.216 46 G HA3 -0.493 3.459 3.960 -0.013 0.000 0.216 46 G C -1.932 172.956 174.900 -0.020 0.000 1.053 46 G CA 0.207 45.282 45.100 -0.043 0.000 0.764 46 G HN 0.260 8.864 8.290 -0.057 -0.349 0.495 47 H N -0.878 118.073 119.070 -0.199 0.000 3.240 47 H HA 0.330 4.816 4.556 -0.116 0.000 0.329 47 H C -2.248 172.967 175.328 -0.188 0.000 1.024 47 H CA -0.370 55.590 56.048 -0.147 0.000 1.487 47 H CB 2.577 32.302 29.762 -0.062 0.000 1.909 47 H HN -0.588 7.845 8.280 -0.109 -0.219 0.465 48 F N 6.928 126.581 119.950 -0.494 0.000 2.572 48 F HA 0.201 4.646 4.527 -0.411 -0.165 0.370 48 F C 0.072 175.507 175.800 -0.609 0.000 1.103 48 F CA 2.079 59.752 58.000 -0.544 0.000 1.286 48 F CB 0.419 39.055 39.000 -0.606 0.000 1.105 48 F HN 0.563 8.630 8.300 -0.387 0.000 0.583 49 Q N 3.631 123.279 119.800 -0.253 0.000 2.320 49 Q HA 0.366 4.662 4.340 -0.072 0.000 0.268 49 Q C -1.255 174.641 176.000 -0.172 0.000 1.023 49 Q CA -1.898 53.825 55.803 -0.132 0.000 0.744 49 Q CB 3.163 31.901 28.738 -0.001 0.000 1.246 49 Q HN 0.892 8.928 8.270 -0.237 0.092 0.462 50 W N 7.793 129.098 121.300 0.009 0.000 2.529 50 W HA -0.214 4.464 4.660 -0.143 -0.103 0.319 50 W C 1.044 177.603 176.519 0.067 0.000 1.362 50 W CA 1.192 58.547 57.345 0.017 0.000 1.348 50 W CB -0.271 29.311 29.460 0.203 0.000 1.403 50 W HN 0.484 8.762 8.180 0.163 0.000 0.519 51 G N 3.037 111.865 108.800 0.046 0.000 2.145 51 G HA2 -0.341 3.528 3.960 -0.153 0.000 0.176 51 G HA3 -0.341 3.787 3.960 0.280 0.000 0.176 51 G C -0.644 174.271 174.900 0.026 0.000 1.013 51 G CA -0.304 44.827 45.100 0.052 0.000 0.689 51 G HN 0.771 8.843 8.290 -0.180 0.109 0.506 52 G N 0.396 109.172 108.800 -0.040 0.000 2.570 52 G HA2 -0.024 4.054 3.960 0.024 0.000 0.209 52 G HA3 -0.024 3.980 3.960 -0.012 -0.051 0.209 52 G C -0.972 173.929 174.900 0.002 0.000 1.168 52 G CA -0.782 44.315 45.100 -0.005 0.000 0.831 52 G HN -0.589 7.634 8.290 -0.112 0.000 0.564 53 Q N -0.478 119.318 119.800 -0.007 0.000 3.236 53 Q HA -0.509 3.907 4.340 0.052 -0.045 0.025 53 Q C -1.421 174.625 176.000 0.077 0.000 1.711 53 Q CA 0.913 56.737 55.803 0.035 0.000 0.240 53 Q CB -0.185 28.558 28.738 0.008 0.000 0.585 53 Q HN -0.043 8.191 8.270 -0.054 0.004 0.322 54 N N -1.875 116.883 118.700 0.096 0.000 2.815 54 N HA -0.403 4.334 4.740 -0.005 0.000 0.248 54 N C -0.928 174.613 175.510 0.052 0.000 1.110 54 N CA 1.792 54.865 53.050 0.038 0.000 0.699 54 N CB -1.569 36.924 38.487 0.011 0.000 1.040 54 N HN 0.711 9.018 8.380 0.111 0.140 0.555 55 F N -5.062 114.858 119.950 -0.050 0.000 2.416 55 F HA 0.179 4.667 4.527 -0.065 0.000 0.296 55 F C 1.672 177.447 175.800 -0.041 0.000 1.099 55 F CA 1.773 59.740 58.000 -0.054 0.000 1.427 55 F CB -0.113 38.859 39.000 -0.047 0.000 1.079 55 F HN -0.914 7.644 8.300 0.429 0.000 0.536 56 T N -1.827 112.137 114.554 -0.984 0.000 3.007 56 T HA -0.317 3.402 4.350 -1.052 0.000 0.270 56 T C 1.366 175.844 174.700 -0.369 0.000 1.107 56 T CA 2.678 64.266 62.100 -0.854 0.000 1.118 56 T CB -0.973 67.478 68.868 -0.694 0.000 0.889 56 T HN 0.301 8.036 8.240 -0.795 0.028 0.506 57 E N -0.365 119.694 120.200 -0.234 0.000 2.427 57 E HA -0.156 4.115 4.350 -0.132 0.000 0.196 57 E C 0.372 176.911 176.600 -0.102 0.000 1.028 57 E CA 1.974 58.295 56.400 -0.133 0.000 0.864 57 E CB -0.402 29.247 29.700 -0.084 0.000 0.813 57 E HN -0.315 7.867 8.360 -0.222 0.045 0.514 58 T N -7.202 107.288 114.554 -0.107 0.000 3.170 58 T HA 0.202 4.524 4.350 -0.048 0.000 0.288 58 T C -1.885 172.776 174.700 -0.064 0.000 0.992 58 T CA -1.451 60.613 62.100 -0.060 0.000 0.909 58 T CB 0.707 69.558 68.868 -0.028 0.000 1.133 58 T HN -0.292 7.680 8.240 -0.147 0.180 0.530 59 A N 0.482 123.228 122.820 -0.123 0.000 2.374 59 A HA 1.010 5.538 4.320 -0.032 -0.228 0.317 59 A C -1.632 175.895 177.584 -0.096 0.000 1.094 59 A CA -1.644 50.339 52.037 -0.091 0.000 0.765 59 A CB 2.801 21.742 19.000 -0.097 0.000 1.268 59 A HN -0.954 6.891 8.150 -0.188 0.192 0.438 60 E N -0.244 119.932 120.200 -0.040 0.000 2.433 60 E HA 0.292 4.597 4.350 -0.075 0.000 0.273 60 E C -1.518 175.075 176.600 -0.012 0.000 0.950 60 E CA -2.258 54.108 56.400 -0.056 0.000 0.796 60 E CB 2.945 32.585 29.700 -0.100 0.000 1.330 60 E HN 0.466 8.718 8.360 0.003 0.110 0.455 61 D N -0.942 119.442 120.400 -0.026 0.000 2.697 61 D HA -0.344 4.290 4.640 -0.009 0.000 0.235 61 D C -1.731 174.600 176.300 0.053 0.000 1.167 61 D CA 1.105 55.106 54.000 0.002 0.000 0.656 61 D CB -1.005 39.794 40.800 -0.001 0.000 1.025 61 D HN 0.468 8.807 8.370 -0.052 0.000 0.419 62 I N -2.512 118.093 120.570 0.059 0.000 2.363 62 I HA -0.029 4.378 4.170 0.167 -0.137 0.292 62 I C -0.490 175.696 176.117 0.115 0.000 1.075 62 I CA -0.143 61.227 61.300 0.117 0.000 1.333 62 I CB -0.559 37.508 38.000 0.113 0.000 1.415 62 I HN -0.076 8.149 8.210 0.025 0.000 0.502 63 R N 6.585 127.167 120.500 0.136 0.000 2.476 63 R HA 0.411 4.829 4.340 0.131 0.000 0.305 63 R C -2.305 174.115 176.300 0.200 0.000 0.965 63 R CA -2.206 53.970 56.100 0.127 0.000 0.867 63 R CB 1.876 32.206 30.300 0.052 0.000 1.176 63 R HN 0.262 8.623 8.270 0.153 0.000 0.447 64 F N 5.526 125.514 119.950 0.063 0.000 2.404 64 F HA 0.072 4.648 4.527 0.080 0.000 0.345 64 F C -1.240 174.648 175.800 0.147 0.000 1.110 64 F CA -1.066 56.987 58.000 0.089 0.000 1.130 64 F CB 1.426 40.476 39.000 0.083 0.000 1.129 64 F HN 0.574 9.058 8.300 0.307 0.000 0.500 65 H N 8.788 127.538 119.070 -0.533 0.000 2.645 65 H HA 0.462 4.700 4.556 -0.530 0.000 0.257 65 H C -1.458 173.389 175.328 -0.802 0.000 1.269 65 H CA -3.387 52.322 56.048 -0.565 0.000 1.409 65 H CB 2.319 31.958 29.762 -0.206 0.000 1.434 65 H HN 0.295 8.583 8.280 0.014 0.000 0.505 66 P HA -0.079 4.110 4.420 -0.385 0.000 0.215 66 P C -0.469 176.604 177.300 -0.378 0.000 1.157 66 P CA 1.534 64.219 63.100 -0.693 0.000 0.863 66 P CB 0.496 31.934 31.700 -0.437 0.000 0.787 67 K N -2.156 117.981 120.400 -0.439 0.000 2.562 67 K HA 0.151 4.179 4.320 -0.306 0.108 0.206 67 K C -1.751 174.506 176.600 -0.572 0.000 1.033 67 K CA -1.335 54.727 56.287 -0.375 0.000 1.029 67 K CB -0.471 31.878 32.500 -0.251 0.000 1.393 67 K HN -0.200 7.763 8.250 -0.479 0.000 0.539 68 E N 4.419 124.228 120.200 -0.652 0.000 2.292 68 E HA -0.256 3.067 4.350 -1.713 0.000 0.265 68 E C 0.360 176.777 176.600 -0.304 0.000 1.093 68 E CA 0.213 56.162 56.400 -0.751 0.000 0.922 68 E CB 0.274 29.776 29.700 -0.329 0.000 1.001 68 E HN -0.460 7.550 8.360 -0.465 0.071 0.444 69 G N 6.092 114.775 108.800 -0.196 0.000 2.602 69 G HA2 -0.412 3.536 3.960 -0.020 0.000 0.306 69 G HA3 -0.412 3.535 3.960 -0.022 0.000 0.306 69 G C 0.516 175.368 174.900 -0.081 0.000 1.301 69 G CA 0.791 45.854 45.100 -0.062 0.000 0.974 69 G HN -0.071 8.079 8.290 -0.233 0.000 0.547 70 A N 1.635 124.426 122.820 -0.049 0.000 2.208 70 A HA -0.119 4.170 4.320 -0.052 0.000 0.209 70 A C 0.591 178.142 177.584 -0.056 0.000 1.161 70 A CA 1.481 53.490 52.037 -0.047 0.000 0.782 70 A CB -0.281 18.702 19.000 -0.028 0.000 0.816 70 A HN 0.301 8.433 8.150 -0.031 0.000 0.477 71 A N -2.458 120.323 122.820 -0.066 0.000 2.072 71 A HA -0.063 4.227 4.320 -0.050 0.000 0.216 71 A C -0.184 177.345 177.584 -0.092 0.000 1.156 71 A CA 0.097 52.095 52.037 -0.065 0.000 0.701 71 A CB 0.456 19.425 19.000 -0.051 0.000 0.816 71 A HN -0.495 7.542 8.150 -0.068 0.072 0.458 72 E N -4.406 115.716 120.200 -0.131 0.000 2.328 72 E HA -0.436 3.719 4.350 -0.212 0.068 0.233 72 E C -1.441 175.061 176.600 -0.163 0.000 1.219 72 E CA 0.833 57.134 56.400 -0.165 0.000 0.717 72 E CB -2.799 26.820 29.700 -0.134 0.000 1.210 72 E HN -0.369 7.762 8.360 -0.136 0.148 0.381 73 Q N -0.659 119.046 119.800 -0.159 0.000 2.303 73 Q HA 0.368 4.653 4.340 -0.092 0.000 0.257 73 Q C -1.834 174.100 176.000 -0.110 0.000 0.941 73 Q CA -2.486 53.254 55.803 -0.106 0.000 0.931 73 Q CB 1.651 30.355 28.738 -0.056 0.000 1.215 73 Q HN -0.899 7.290 8.270 -0.177 -0.025 0.437 74 P HA 0.312 4.910 4.420 -0.041 -0.203 0.274 74 P C -1.565 175.846 177.300 0.185 0.000 1.291 74 P CA -0.272 62.876 63.100 0.079 0.000 0.815 74 P CB -0.914 30.911 31.700 0.208 0.000 0.897 75 I N 0.975 121.637 120.570 0.153 0.000 2.647 75 I HA 0.884 5.309 4.170 0.166 -0.155 0.295 75 I C -2.651 173.594 176.117 0.213 0.000 1.078 75 I CA -2.065 59.331 61.300 0.160 0.000 1.048 75 I CB 4.895 42.956 38.000 0.101 0.000 1.239 75 I HN 0.813 8.954 8.210 0.051 0.100 0.421 76 L N 5.311 126.596 121.223 0.103 0.000 2.305 76 L HA 0.520 5.024 4.340 0.273 0.000 0.284 76 L C -2.081 174.760 176.870 -0.048 0.000 1.013 76 L CA -1.599 53.290 54.840 0.082 0.000 0.819 76 L CB 3.213 45.240 42.059 -0.055 0.000 1.227 76 L HN 0.763 8.981 8.230 -0.021 0.000 0.417 77 R N 5.747 126.317 120.500 0.118 0.000 2.670 77 R HA 0.984 5.654 4.340 0.286 -0.159 0.289 77 R C -2.423 174.038 176.300 0.269 0.000 0.965 77 R CA -2.516 53.708 56.100 0.207 0.000 0.899 77 R CB 3.136 33.530 30.300 0.156 0.000 1.173 77 R HN -0.005 8.357 8.270 0.153 0.000 0.456 78 A N 0.654 123.694 122.820 0.366 0.000 2.586 78 A HA 0.714 5.362 4.320 0.192 -0.213 0.290 78 A C -2.441 175.261 177.584 0.198 0.000 1.086 78 A CA -0.717 51.486 52.037 0.278 0.000 0.665 78 A CB 3.842 23.057 19.000 0.359 0.000 1.279 78 A HN 0.911 9.333 8.150 0.452 0.000 0.423 79 R N -1.441 119.137 120.500 0.129 0.000 2.216 79 R HA 0.172 4.800 4.340 0.153 -0.197 0.332 79 R C -1.475 174.873 176.300 0.080 0.000 1.056 79 R CA -2.410 53.765 56.100 0.125 0.000 0.901 79 R CB -0.834 29.538 30.300 0.120 0.000 1.039 79 R HN 0.617 8.837 8.270 0.105 0.113 0.456 80 L N 5.594 126.845 121.223 0.047 0.000 2.264 80 L HA 0.319 4.763 4.340 -0.045 -0.131 0.289 80 L C -0.207 176.693 176.870 0.050 0.000 1.044 80 L CA -0.864 53.958 54.840 -0.031 0.000 0.807 80 L CB 0.874 42.813 42.059 -0.200 0.000 1.192 80 L HN 0.962 9.115 8.230 0.076 0.123 0.425 81 R N 6.174 126.700 120.500 0.044 0.000 2.441 81 R HA 0.415 4.977 4.340 0.121 -0.148 0.284 81 R C -0.893 175.428 176.300 0.035 0.000 1.070 81 R CA -1.535 54.608 56.100 0.070 0.000 1.047 81 R CB 2.016 32.351 30.300 0.058 0.000 1.016 81 R HN 0.892 9.062 8.270 0.011 0.106 0.477 82 D N 1.336 121.760 120.400 0.041 0.000 2.437 82 D HA 0.078 4.725 4.640 0.012 0.000 0.259 82 D C 1.178 177.488 176.300 0.017 0.000 1.118 82 D CA -1.289 52.724 54.000 0.022 0.000 1.017 82 D CB 1.926 42.739 40.800 0.021 0.000 1.120 82 D HN -0.382 8.023 8.370 0.059 0.000 0.541 83 C N -2.073 117.232 119.300 0.009 0.000 2.419 83 C HA -0.292 4.172 4.460 0.007 0.000 0.283 83 C C 0.772 175.767 174.990 0.009 0.000 1.373 83 C CA 3.901 62.923 59.018 0.007 0.000 1.781 83 C CB -0.317 27.425 27.740 0.003 0.000 1.886 83 C HN 0.472 9.159 8.230 0.006 -0.454 0.520 84 N N -1.474 117.232 118.700 0.010 0.000 2.331 84 N HA -0.146 4.598 4.740 0.007 0.000 0.180 84 N C 0.296 175.816 175.510 0.017 0.000 1.019 84 N CA 1.060 54.116 53.050 0.009 0.000 0.881 84 N CB 0.675 39.165 38.487 0.005 0.000 0.972 84 N HN -0.769 7.927 8.380 0.010 -0.310 0.435 85 G N -2.379 106.437 108.800 0.027 0.000 2.181 85 G HA2 -0.312 3.674 3.960 0.043 0.000 0.152 85 G HA3 -0.312 3.670 3.960 0.036 0.000 0.152 85 G C -1.172 173.773 174.900 0.075 0.000 1.026 85 G CA -0.202 44.924 45.100 0.043 0.000 0.699 85 G HN -0.273 8.145 8.290 0.027 -0.112 0.497 86 E N -0.358 119.883 120.200 0.068 0.000 2.568 86 E HA 0.536 4.959 4.350 0.123 0.000 0.242 86 E C -1.997 174.696 176.600 0.155 0.000 0.945 86 E CA -2.168 54.267 56.400 0.058 0.000 0.918 86 E CB 2.278 31.935 29.700 -0.072 0.000 1.386 86 E HN 0.276 9.001 8.360 0.051 -0.334 0.426 87 F N -6.479 113.448 119.950 -0.039 0.000 2.588 87 F HA 0.603 5.305 4.527 -0.009 -0.180 0.314 87 F C -1.757 173.978 175.800 -0.107 0.000 1.134 87 F CA -1.527 56.446 58.000 -0.046 0.000 0.961 87 F CB 3.192 42.157 39.000 -0.059 0.000 1.239 87 F HN -0.107 7.845 8.300 -0.581 0.000 0.448 88 H N 3.562 122.673 119.070 0.068 0.000 3.018 88 H HA 0.270 4.818 4.556 -0.014 0.000 0.334 88 H C -0.804 174.562 175.328 0.062 0.000 0.983 88 H CA -0.165 55.891 56.048 0.013 0.000 1.363 88 H CB 3.566 33.304 29.762 -0.041 0.000 1.668 88 H HN 0.559 8.841 8.280 0.211 0.125 0.513 89 D N 5.647 126.171 120.400 0.207 0.000 2.389 89 D HA -0.008 4.851 4.640 0.166 -0.118 0.263 89 D C -0.268 176.139 176.300 0.178 0.000 1.255 89 D CA 0.693 54.800 54.000 0.178 0.000 0.914 89 D CB -0.489 40.403 40.800 0.154 0.000 1.116 89 D HN 0.292 8.761 8.370 0.165 0.000 0.502 90 R N 4.118 124.722 120.500 0.173 0.000 2.923 90 R HA 0.343 4.792 4.340 0.181 0.000 0.252 90 R C -2.039 174.519 176.300 0.431 0.000 1.130 90 R CA -2.775 53.454 56.100 0.215 0.000 1.043 90 R CB 4.172 34.496 30.300 0.041 0.000 1.205 90 R HN 0.713 9.075 8.270 0.154 0.000 0.495 91 D N -3.033 117.619 120.400 0.420 0.000 2.857 91 D HA 0.651 5.648 4.640 0.244 -0.211 0.227 91 D C -2.130 174.225 176.300 0.092 0.000 1.192 91 D CA -1.219 52.931 54.000 0.251 0.000 0.857 91 D CB 3.260 44.148 40.800 0.147 0.000 1.645 91 D HN -0.100 8.477 8.370 0.346 0.000 0.482 92 V N -0.719 119.023 119.914 -0.287 0.000 2.823 92 V HA 0.317 4.385 4.120 -0.086 0.000 0.312 92 V C -2.163 173.893 176.094 -0.064 0.000 1.072 92 V CA -2.625 59.486 62.300 -0.314 0.000 0.937 92 V CB 4.199 35.438 31.823 -0.973 0.000 1.013 92 V HN 0.756 8.609 8.190 -0.368 0.115 0.430 93 N N 7.369 126.147 118.700 0.130 0.000 2.402 93 N HA 0.034 4.863 4.740 0.147 0.000 0.252 93 N C 0.462 176.187 175.510 0.358 0.000 1.118 93 N CA 0.662 53.834 53.050 0.204 0.000 0.945 93 N CB 0.067 38.658 38.487 0.174 0.000 1.147 93 N HN 0.537 9.015 8.380 0.163 0.000 0.495 94 L N 3.212 124.630 121.223 0.324 0.000 2.610 94 L HA -0.174 4.531 4.340 0.609 0.000 0.232 94 L C 0.936 177.970 176.870 0.274 0.000 1.149 94 L CA 1.258 56.339 54.840 0.402 0.000 0.872 94 L CB -1.202 41.113 42.059 0.428 0.000 0.992 94 L HN 0.762 9.050 8.230 0.253 0.093 0.447 95 N N 0.858 119.659 118.700 0.168 0.000 2.443 95 N HA -0.252 4.563 4.740 0.125 0.000 0.184 95 N C 1.841 177.341 175.510 -0.017 0.000 1.037 95 N CA 2.948 56.048 53.050 0.085 0.000 0.896 95 N CB -0.674 37.835 38.487 0.036 0.000 0.959 95 N HN 0.029 8.417 8.380 0.172 0.095 0.442 96 R N -1.276 119.123 120.500 -0.168 0.000 2.193 96 R HA -0.163 3.998 4.340 -0.299 0.000 0.229 96 R C 0.346 176.428 176.300 -0.364 0.000 1.110 96 R CA 1.101 56.950 56.100 -0.420 0.000 0.988 96 R CB -0.232 29.460 30.300 -1.013 0.000 0.871 96 R HN -0.857 7.294 8.270 -0.111 0.053 0.458 97 I N 0.607 121.039 120.570 -0.229 0.000 2.396 97 I HA -0.006 4.183 4.170 -0.206 -0.142 0.289 97 I C -0.732 175.408 176.117 0.038 0.000 1.056 97 I CA 0.944 62.152 61.300 -0.154 0.000 1.365 97 I CB -0.354 37.474 38.000 -0.285 0.000 1.407 97 I HN -0.203 7.759 8.210 -0.139 0.165 0.509 98 Q N 6.632 126.419 119.800 -0.022 0.000 2.445 98 Q HA 0.365 4.899 4.340 0.139 -0.110 0.281 98 Q C -2.081 173.945 176.000 0.042 0.000 1.101 98 Q CA -1.715 54.115 55.803 0.045 0.000 0.833 98 Q CB 4.673 33.400 28.738 -0.019 0.000 1.416 98 Q HN 0.969 9.083 8.270 -0.091 0.102 0.451 99 N N 0.926 119.668 118.700 0.070 0.000 2.424 99 N HA 0.808 5.890 4.740 0.039 -0.318 0.271 99 N C -0.391 175.135 175.510 0.027 0.000 0.985 99 N CA -1.178 51.906 53.050 0.057 0.000 0.921 99 N CB 1.663 40.205 38.487 0.092 0.000 1.149 99 N HN 0.282 8.706 8.380 0.074 0.000 0.492 100 V N 8.276 128.198 119.914 0.013 0.000 2.257 100 V HA 0.077 4.201 4.120 0.006 0.000 0.269 100 V C -0.993 175.110 176.094 0.015 0.000 1.040 100 V CA -1.685 60.619 62.300 0.006 0.000 0.813 100 V CB -1.256 30.561 31.823 -0.009 0.000 1.065 100 V HN 0.530 8.726 8.190 0.010 0.000 0.457 101 N N 6.599 125.313 118.700 0.023 0.000 2.741 101 N HA -0.333 4.520 4.740 0.032 -0.094 0.251 101 N C -0.708 174.825 175.510 0.037 0.000 1.112 101 N CA 1.145 54.212 53.050 0.028 0.000 0.750 101 N CB -0.206 38.293 38.487 0.019 0.000 1.119 101 N HN 0.691 9.085 8.380 0.024 0.000 0.561 102 G N -5.988 102.838 108.800 0.043 0.000 2.145 102 G HA2 -0.256 3.822 3.960 0.065 0.000 0.145 102 G HA3 -0.256 3.736 3.960 0.053 0.000 0.145 102 G C -2.426 172.497 174.900 0.038 0.000 1.017 102 G CA -0.142 44.989 45.100 0.051 0.000 0.682 102 G HN 0.227 8.578 8.290 0.041 -0.037 0.504 103 R N -2.909 117.606 120.500 0.026 0.000 2.686 103 R HA 0.251 4.597 4.340 0.011 0.000 0.283 103 R C -2.130 174.168 176.300 -0.005 0.000 0.978 103 R CA -2.304 53.802 56.100 0.011 0.000 0.897 103 R CB 2.302 32.606 30.300 0.008 0.000 1.192 103 R HN -0.474 7.822 8.270 0.027 -0.010 0.457 104 L N 3.085 124.289 121.223 -0.033 0.000 2.265 104 L HA 0.619 5.084 4.340 -0.089 -0.179 0.288 104 L C -0.419 176.416 176.870 -0.058 0.000 1.058 104 L CA -0.420 54.365 54.840 -0.092 0.000 0.809 104 L CB 0.590 42.536 42.059 -0.188 0.000 1.179 104 L HN 0.314 8.527 8.230 -0.028 0.000 0.429 105 V N 4.891 124.771 119.914 -0.057 0.000 2.760 105 V HA 0.361 4.531 4.120 0.083 0.000 0.309 105 V C -2.363 173.706 176.094 -0.041 0.000 1.077 105 V CA -2.073 60.224 62.300 -0.004 0.000 0.910 105 V CB 4.690 36.489 31.823 -0.040 0.000 1.008 105 V HN 0.685 8.828 8.190 -0.079 0.000 0.424 106 F N 5.863 125.702 119.950 -0.185 0.000 2.389 106 F HA 0.246 4.597 4.527 -0.471 -0.106 0.337 106 F C -1.658 173.958 175.800 -0.307 0.000 1.112 106 F CA -1.671 56.121 58.000 -0.346 0.000 1.192 106 F CB 0.932 39.759 39.000 -0.289 0.000 1.185 106 F HN 0.157 8.772 8.300 0.524 0.000 0.552 107 Q N 0.000 119.429 119.800 -0.619 0.000 2.315 107 Q HA 0.000 3.920 4.340 -0.700 0.000 0.214 107 Q CA 0.000 55.467 55.803 -0.560 0.000 1.022 107 Q CB 0.000 28.529 28.738 -0.349 0.000 1.108 107 Q HN 0.000 7.800 8.270 -0.603 0.108 0.481