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 2khj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFNNWVALNK KGAIVTGKVT AVDAKGATVE LADGVEGYLR ASEASRDRVE DATA SEQUENCE DATLVLSVGD EVEAKFTGVD RKNRAISLSV RAKDEADEK 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 4.100 4.480 -0.634 0.000 0.227 1 M C 0.000 175.845 176.300 -0.759 0.000 1.140 1 M CA 0.000 54.979 55.300 -0.535 0.000 0.988 1 M CB 0.000 32.367 32.600 -0.388 0.000 1.302 2 F N 2.948 122.475 119.950 -0.706 0.000 2.161 2 F HA -0.302 4.095 4.527 -0.218 0.000 0.300 2 F C 0.920 176.704 175.800 -0.027 0.000 1.089 2 F CA 2.354 60.167 58.000 -0.312 0.000 1.282 2 F CB 0.360 39.239 39.000 -0.201 0.000 1.010 2 F HN 0.021 8.111 8.300 -0.351 0.000 0.485 3 N N -0.183 118.213 118.700 -0.507 0.000 2.094 3 N HA -0.439 4.021 4.740 -0.467 0.000 0.191 3 N C 1.589 176.906 175.510 -0.321 0.000 1.023 3 N CA 2.951 55.767 53.050 -0.391 0.000 0.857 3 N CB -0.215 38.185 38.487 -0.145 0.000 1.013 3 N HN -0.455 7.770 8.380 -0.257 0.000 0.426 4 N N -0.303 118.257 118.700 -0.233 0.000 2.207 4 N HA -0.182 4.508 4.740 -0.083 0.000 0.182 4 N C 1.928 177.431 175.510 -0.012 0.000 1.020 4 N CA 2.043 55.028 53.050 -0.108 0.000 0.858 4 N CB 0.239 38.667 38.487 -0.098 0.000 0.991 4 N HN -0.361 7.840 8.380 -0.262 0.022 0.427 5 W N 1.334 122.507 121.300 -0.211 0.000 2.402 5 W HA -0.183 4.443 4.660 -0.056 0.000 0.286 5 W C 1.620 178.081 176.519 -0.096 0.000 1.221 5 W CA 3.444 60.714 57.345 -0.125 0.000 1.257 5 W CB 0.306 29.721 29.460 -0.075 0.000 1.120 5 W HN -0.591 7.439 8.180 -0.092 0.095 0.551 6 V N -3.238 116.672 119.914 -0.006 0.000 2.439 6 V HA -0.453 3.962 4.120 0.279 -0.128 0.253 6 V C 1.115 177.258 176.094 0.081 0.000 1.074 6 V CA 3.023 65.358 62.300 0.058 0.000 1.076 6 V CB -0.513 31.275 31.823 -0.058 0.000 0.664 6 V HN -0.452 7.544 8.190 -0.324 0.000 0.461 7 A N -2.237 120.608 122.820 0.043 0.000 1.929 7 A HA -0.116 4.221 4.320 0.029 0.000 0.216 7 A C 1.087 178.688 177.584 0.028 0.000 1.176 7 A CA 2.247 54.304 52.037 0.033 0.000 0.628 7 A CB 0.160 19.173 19.000 0.022 0.000 0.816 7 A HN -0.192 7.934 8.150 0.024 0.039 0.444 8 L N -4.822 116.422 121.223 0.035 0.000 2.316 8 L HA 0.087 4.420 4.340 -0.012 0.000 0.207 8 L C 0.355 177.177 176.870 -0.081 0.000 1.070 8 L CA 0.515 55.349 54.840 -0.010 0.000 0.820 8 L CB 1.038 43.102 42.059 0.008 0.000 0.992 8 L HN -0.458 7.700 8.230 0.073 0.115 0.466 9 N N -0.565 118.072 118.700 -0.105 0.000 2.346 9 N HA 0.207 4.804 4.740 -0.238 0.000 0.289 9 N C -2.162 173.359 175.510 0.018 0.000 1.027 9 N CA -0.658 52.256 53.050 -0.226 0.000 0.864 9 N CB 2.414 40.370 38.487 -0.886 0.000 1.370 9 N HN 0.196 8.455 8.380 0.002 0.123 0.481 10 K N 2.802 123.144 120.400 -0.097 0.000 2.166 10 K HA 0.310 4.579 4.320 -0.084 0.000 0.245 10 K C -0.794 175.402 176.600 -0.674 0.000 0.967 10 K CA -1.200 54.965 56.287 -0.203 0.000 0.863 10 K CB 1.461 33.870 32.500 -0.151 0.000 1.107 10 K HN 0.080 8.237 8.250 -0.156 0.000 0.436 11 K N 0.423 120.284 120.400 -0.899 0.000 2.414 11 K HA -0.367 2.612 4.320 -2.234 0.000 0.272 11 K C 0.906 177.184 176.600 -0.536 0.000 0.993 11 K CA 1.214 56.837 56.287 -1.106 0.000 0.964 11 K CB -0.314 31.851 32.500 -0.559 0.000 0.925 11 K HN 0.089 8.035 8.250 -0.507 0.000 0.487 12 G N 0.973 109.552 108.800 -0.368 0.000 2.184 12 G HA2 -0.357 3.547 3.960 -0.093 0.000 0.206 12 G HA3 -0.357 3.514 3.960 -0.149 0.000 0.206 12 G C -1.391 173.460 174.900 -0.081 0.000 0.995 12 G CA -0.181 44.826 45.100 -0.155 0.000 0.651 12 G HN 0.796 8.749 8.290 -0.374 0.113 0.511 13 A N -0.711 122.063 122.820 -0.077 0.000 2.242 13 A HA 0.480 4.814 4.320 0.023 0.000 0.304 13 A C -1.628 176.067 177.584 0.184 0.000 1.100 13 A CA -1.446 50.622 52.037 0.052 0.000 0.860 13 A CB 1.411 20.449 19.000 0.064 0.000 1.168 13 A HN -0.225 7.715 8.150 -0.226 0.074 0.503 14 I N -3.066 117.603 120.570 0.166 0.000 2.474 14 I HA 0.967 5.377 4.170 0.189 -0.128 0.294 14 I C -1.671 174.550 176.117 0.173 0.000 1.005 14 I CA -2.735 58.660 61.300 0.157 0.000 1.113 14 I CB 1.643 39.700 38.000 0.094 0.000 1.289 14 I HN 0.012 8.296 8.210 0.123 0.000 0.436 15 V N 5.236 125.245 119.914 0.159 0.000 2.925 15 V HA 0.397 4.622 4.120 0.174 0.000 0.311 15 V C -0.969 175.179 176.094 0.089 0.000 1.104 15 V CA -2.104 60.288 62.300 0.153 0.000 0.954 15 V CB 4.222 36.142 31.823 0.162 0.000 1.022 15 V HN 0.903 9.174 8.190 0.135 0.000 0.427 16 T N 2.490 117.089 114.554 0.074 0.000 2.767 16 T HA 0.689 5.278 4.350 0.034 -0.218 0.288 16 T C 0.180 174.890 174.700 0.016 0.000 0.963 16 T CA -1.446 60.678 62.100 0.040 0.000 1.019 16 T CB 0.695 69.586 68.868 0.038 0.000 0.923 16 T HN 0.100 8.397 8.240 0.094 0.000 0.468 17 G N 2.313 111.114 108.800 0.001 0.000 2.569 17 G HA2 0.644 4.702 3.960 -0.023 0.000 0.300 17 G HA3 0.644 4.590 3.960 -0.023 0.000 0.300 17 G C -3.005 171.883 174.900 -0.019 0.000 1.269 17 G CA -0.996 44.094 45.100 -0.017 0.000 0.959 17 G HN 0.596 8.889 8.290 0.006 0.000 0.478 18 K N 0.692 121.076 120.400 -0.025 0.000 2.244 18 K HA 0.602 5.074 4.320 -0.023 -0.167 0.260 18 K C -0.058 176.524 176.600 -0.030 0.000 0.951 18 K CA -2.009 54.263 56.287 -0.025 0.000 0.826 18 K CB 2.596 35.084 32.500 -0.021 0.000 1.108 18 K HN 0.638 8.757 8.250 -0.029 0.114 0.433 19 V N 6.087 125.982 119.914 -0.032 0.000 2.655 19 V HA -0.297 3.795 4.120 -0.047 0.000 0.300 19 V C -0.625 175.450 176.094 -0.031 0.000 1.044 19 V CA 2.178 64.455 62.300 -0.038 0.000 1.095 19 V CB 0.254 32.054 31.823 -0.038 0.000 0.952 19 V HN 0.473 8.646 8.190 -0.028 0.000 0.485 20 T N 8.169 122.704 114.554 -0.031 0.000 3.352 20 T HA 0.045 4.383 4.350 -0.021 0.000 0.269 20 T C -1.383 173.304 174.700 -0.020 0.000 0.841 20 T CA -0.135 61.950 62.100 -0.024 0.000 0.894 20 T CB 0.813 69.668 68.868 -0.022 0.000 1.238 20 T HN 0.296 8.514 8.240 -0.038 0.000 0.586 21 A N 1.698 124.505 122.820 -0.022 0.000 2.594 21 A HA 0.437 4.750 4.320 -0.012 0.000 0.295 21 A C -2.686 174.889 177.584 -0.016 0.000 1.071 21 A CA -0.387 51.641 52.037 -0.014 0.000 0.685 21 A CB 2.880 21.875 19.000 -0.007 0.000 1.285 21 A HN -0.494 7.639 8.150 -0.028 0.000 0.405 22 V N -2.972 116.937 119.914 -0.009 0.000 2.715 22 V HA 0.651 4.864 4.120 -0.018 -0.104 0.310 22 V C -2.078 174.024 176.094 0.013 0.000 1.054 22 V CA -2.560 59.736 62.300 -0.007 0.000 0.928 22 V CB 3.153 34.970 31.823 -0.010 0.000 1.007 22 V HN 0.243 8.430 8.190 -0.005 0.000 0.437 23 D N 6.276 126.692 120.400 0.027 0.000 2.384 23 D HA 0.104 4.772 4.640 0.046 0.000 0.250 23 D C 0.571 176.896 176.300 0.042 0.000 1.029 23 D CA -1.009 53.024 54.000 0.054 0.000 0.990 23 D CB 1.626 42.495 40.800 0.115 0.000 1.175 23 D HN 0.227 8.461 8.370 0.014 0.144 0.532 24 A N 0.714 123.560 122.820 0.044 0.000 1.902 24 A HA -0.208 4.126 4.320 0.023 0.000 0.217 24 A C 0.401 178.007 177.584 0.037 0.000 1.181 24 A CA 2.443 54.500 52.037 0.033 0.000 0.623 24 A CB -0.262 18.755 19.000 0.029 0.000 0.818 24 A HN 0.196 8.375 8.150 0.048 0.000 0.443 25 K N -4.507 115.929 120.400 0.061 0.000 2.358 25 K HA 0.145 4.493 4.320 0.047 0.000 0.200 25 K C -0.713 175.935 176.600 0.080 0.000 1.030 25 K CA -0.516 55.814 56.287 0.072 0.000 1.097 25 K CB 0.513 33.069 32.500 0.093 0.000 0.862 25 K HN 0.065 8.362 8.250 0.079 0.000 0.534 26 G N -2.241 106.597 108.800 0.063 0.000 2.630 26 G HA2 0.528 4.417 3.960 -0.119 0.000 0.296 26 G HA3 0.528 4.726 3.960 0.128 -0.161 0.296 26 G C -2.222 172.627 174.900 -0.085 0.000 1.285 26 G CA -1.001 44.102 45.100 0.005 0.000 0.958 26 G HN -0.966 7.223 8.290 0.060 0.137 0.479 27 A N -0.383 122.303 122.820 -0.225 0.000 2.374 27 A HA 0.917 5.352 4.320 -0.090 -0.168 0.305 27 A C -2.060 175.419 177.584 -0.175 0.000 1.053 27 A CA -1.344 50.591 52.037 -0.169 0.000 0.726 27 A CB 3.614 22.511 19.000 -0.172 0.000 1.229 27 A HN 0.055 7.916 8.150 -0.481 0.000 0.431 28 T N 4.532 119.052 114.554 -0.057 0.000 2.753 28 T HA 0.274 4.632 4.350 0.013 0.000 0.297 28 T C -1.006 173.676 174.700 -0.030 0.000 0.981 28 T CA -1.165 60.931 62.100 -0.006 0.000 0.956 28 T CB 0.543 69.434 68.868 0.038 0.000 0.936 28 T HN 0.707 8.812 8.240 -0.041 0.110 0.463 29 V N 6.693 126.586 119.914 -0.036 0.000 2.427 29 V HA 0.365 4.606 4.120 -0.044 -0.148 0.286 29 V C -1.889 174.186 176.094 -0.032 0.000 1.034 29 V CA -2.279 59.995 62.300 -0.042 0.000 0.893 29 V CB 2.870 34.658 31.823 -0.057 0.000 0.982 29 V HN -0.050 8.126 8.190 -0.024 0.000 0.452 30 E N 9.297 129.477 120.200 -0.034 0.000 2.223 30 E HA 0.135 4.462 4.350 -0.038 0.000 0.282 30 E C -1.424 175.147 176.600 -0.048 0.000 1.046 30 E CA -0.740 55.638 56.400 -0.038 0.000 0.857 30 E CB 0.720 30.400 29.700 -0.033 0.000 1.055 30 E HN 1.037 9.268 8.360 -0.033 0.108 0.409 31 L N 6.721 127.904 121.223 -0.067 0.000 2.966 31 L HA 0.365 4.653 4.340 -0.085 0.000 0.262 31 L C -1.521 175.266 176.870 -0.139 0.000 1.165 31 L CA -1.256 53.525 54.840 -0.100 0.000 0.978 31 L CB 1.170 43.167 42.059 -0.103 0.000 1.337 31 L HN -0.275 7.916 8.230 -0.065 0.000 0.563 32 A N -0.798 121.958 122.820 -0.108 0.000 2.441 32 A HA -0.326 4.015 4.320 -0.080 -0.069 0.686 32 A C -1.475 176.032 177.584 -0.129 0.000 0.143 32 A CA 0.511 52.483 52.037 -0.108 0.000 0.029 32 A CB -0.554 18.385 19.000 -0.101 0.000 3.973 32 A HN -0.642 7.656 8.150 -0.082 -0.197 0.548 33 D N -1.557 118.784 120.400 -0.099 0.000 3.068 33 D HA -0.315 4.283 4.640 -0.071 0.000 0.218 33 D C 0.070 176.327 176.300 -0.072 0.000 1.145 33 D CA 0.944 54.890 54.000 -0.090 0.000 0.896 33 D CB -0.589 40.142 40.800 -0.116 0.000 1.105 33 D HN 0.399 8.721 8.370 -0.080 0.000 0.423 34 G N -4.986 103.777 108.800 -0.061 0.000 2.349 34 G HA2 -0.408 3.529 3.960 -0.038 0.000 0.213 34 G HA3 -0.408 3.528 3.960 -0.040 0.000 0.213 34 G C -0.616 174.259 174.900 -0.042 0.000 1.044 34 G CA 0.055 45.129 45.100 -0.044 0.000 0.633 34 G HN 0.281 8.484 8.290 -0.064 0.048 0.506 35 V N 0.890 120.773 119.914 -0.052 0.000 2.686 35 V HA 0.115 4.222 4.120 -0.022 0.000 0.295 35 V C -0.853 175.215 176.094 -0.044 0.000 1.057 35 V CA -0.979 61.298 62.300 -0.037 0.000 1.012 35 V CB 1.030 32.840 31.823 -0.023 0.000 1.006 35 V HN -0.627 7.459 8.190 -0.069 0.062 0.477 36 E N 2.815 123.002 120.200 -0.021 0.000 2.212 36 E HA 0.520 4.964 4.350 -0.032 -0.113 0.270 36 E C -0.481 176.117 176.600 -0.004 0.000 0.956 36 E CA -1.202 55.188 56.400 -0.016 0.000 0.825 36 E CB 3.670 33.370 29.700 -0.000 0.000 1.167 36 E HN -0.065 8.290 8.360 -0.007 0.000 0.400 37 G N -0.161 108.638 108.800 -0.002 0.000 3.134 37 G HA2 0.247 4.433 3.960 0.018 0.000 0.158 37 G HA3 0.247 4.206 3.960 -0.003 0.000 0.158 37 G C -2.464 172.506 174.900 0.117 0.000 1.334 37 G CA -1.240 43.874 45.100 0.024 0.000 1.001 37 G HN 0.358 8.641 8.290 -0.011 0.000 0.600 38 Y N -0.310 119.972 120.300 -0.030 0.000 2.425 38 Y HA 0.518 5.058 4.550 -0.017 0.000 0.344 38 Y C -1.778 174.115 175.900 -0.011 0.000 0.969 38 Y CA -0.615 57.475 58.100 -0.018 0.000 1.052 38 Y CB 3.002 41.454 38.460 -0.014 0.000 1.215 38 Y HN -0.123 8.237 8.280 0.133 0.000 0.451 39 L N 6.042 126.917 121.223 -0.580 0.000 2.410 39 L HA 0.471 4.650 4.340 -0.268 0.000 0.270 39 L C -2.096 174.382 176.870 -0.654 0.000 0.983 39 L CA -1.175 53.408 54.840 -0.428 0.000 0.822 39 L CB 4.330 46.260 42.059 -0.215 0.000 1.285 39 L HN 0.931 8.642 8.230 -0.865 0.000 0.409 40 R N 3.227 123.502 120.500 -0.374 0.000 2.560 40 R HA 0.057 4.227 4.340 -0.284 0.000 0.270 40 R C 1.514 177.730 176.300 -0.141 0.000 1.074 40 R CA -0.011 55.956 56.100 -0.222 0.000 1.140 40 R CB 0.681 30.949 30.300 -0.054 0.000 1.073 40 R HN 0.375 8.513 8.270 -0.221 0.000 0.527 41 A N 4.112 126.882 122.820 -0.083 0.000 2.032 41 A HA -0.167 4.115 4.320 -0.063 0.000 0.221 41 A C 0.791 178.352 177.584 -0.038 0.000 1.165 41 A CA 2.389 54.395 52.037 -0.051 0.000 0.645 41 A CB -0.527 18.461 19.000 -0.021 0.000 0.807 41 A HN 0.886 8.999 8.150 -0.060 0.000 0.453 42 S N -2.629 113.053 115.700 -0.031 0.000 2.474 42 S HA -0.295 4.165 4.470 -0.016 0.000 0.235 42 S C 0.745 175.329 174.600 -0.027 0.000 0.997 42 S CA 1.634 59.821 58.200 -0.022 0.000 0.949 42 S CB 0.151 63.343 63.200 -0.012 0.000 0.766 42 S HN -0.224 8.029 8.310 -0.031 0.039 0.517 43 E N -3.387 116.788 120.200 -0.042 0.000 4.724 43 E HA -0.433 3.882 4.350 -0.058 0.000 0.169 43 E C -0.870 175.710 176.600 -0.032 0.000 1.223 43 E CA 2.709 59.083 56.400 -0.042 0.000 2.386 43 E CB -1.262 28.418 29.700 -0.033 0.000 1.790 43 E HN 0.117 8.392 8.360 -0.056 0.052 0.449 44 A N -2.506 120.302 122.820 -0.021 0.000 3.276 44 A HA 0.016 4.330 4.320 -0.011 0.000 0.118 44 A C -1.539 176.041 177.584 -0.007 0.000 1.367 44 A CA 0.490 52.520 52.037 -0.012 0.000 1.698 44 A CB 0.578 19.573 19.000 -0.009 0.000 1.577 44 A HN -0.069 7.981 8.150 -0.019 0.088 0.692 45 S N -0.237 115.460 115.700 -0.006 0.000 4.153 45 S HA -0.269 4.299 4.470 -0.004 -0.100 0.624 45 S C -0.139 174.460 174.600 -0.000 0.000 1.874 45 S CA 2.035 60.233 58.200 -0.003 0.000 4.240 45 S CB -1.076 62.122 63.200 -0.003 0.000 0.203 45 S HN 0.206 8.512 8.310 -0.007 0.000 0.467 46 R N 1.249 121.750 120.500 0.001 0.000 1.667 46 R HA 0.076 4.418 4.340 0.004 0.000 0.031 46 R C -1.429 174.873 176.300 0.004 0.000 0.819 46 R CA 1.453 57.555 56.100 0.003 0.000 3.436 46 R CB 0.533 30.835 30.300 0.003 0.000 0.822 46 R HN 0.141 8.411 8.270 0.001 0.000 0.571 47 D N -1.723 118.679 120.400 0.003 0.000 2.912 47 D HA 0.339 4.982 4.640 0.004 0.000 0.170 47 D C -1.047 175.255 176.300 0.003 0.000 1.484 47 D CA 0.672 54.673 54.000 0.003 0.000 1.542 47 D CB 2.837 43.639 40.800 0.003 0.000 1.344 47 D HN -0.374 8.165 8.370 0.002 -0.168 0.222 48 R N -1.656 118.845 120.500 0.002 0.000 2.710 48 R HA 0.330 4.671 4.340 0.001 0.000 0.270 48 R C -0.365 175.935 176.300 0.000 0.000 1.021 48 R CA -0.540 55.561 56.100 0.001 0.000 0.889 48 R CB 1.840 32.141 30.300 0.002 0.000 1.243 48 R HN -0.442 7.963 8.270 0.001 -0.134 0.464 49 V N -4.445 115.469 119.914 -0.001 0.000 0.685 49 V HA -0.510 3.609 4.120 -0.002 0.000 0.092 49 V C -0.531 175.561 176.094 -0.003 0.000 0.873 49 V CA 1.763 64.062 62.300 -0.001 0.000 3.116 49 V CB -0.950 30.872 31.823 -0.001 0.000 0.245 49 V HN 0.189 8.379 8.190 -0.000 0.000 0.188 50 E N 1.701 121.900 120.200 -0.003 0.000 2.176 50 E HA 0.296 4.643 4.350 -0.005 0.000 0.267 50 E C -1.010 175.589 176.600 -0.002 0.000 0.893 50 E CA -0.764 55.634 56.400 -0.003 0.000 0.761 50 E CB 1.863 31.561 29.700 -0.004 0.000 1.133 50 E HN -0.002 8.357 8.360 -0.002 0.000 0.409 51 D N 3.149 123.547 120.400 -0.003 0.000 3.505 51 D HA 0.199 4.838 4.640 -0.001 0.000 0.197 51 D C 0.728 177.026 176.300 -0.003 0.000 1.138 51 D CA 0.486 54.485 54.000 -0.002 0.000 1.372 51 D CB 1.450 42.250 40.800 -0.001 0.000 0.945 51 D HN -0.338 8.030 8.370 -0.004 0.000 0.175 52 A N -0.150 122.668 122.820 -0.003 0.000 2.204 52 A HA -0.204 4.114 4.320 -0.003 0.000 0.220 52 A C 1.881 179.462 177.584 -0.006 0.000 1.165 52 A CA 2.755 54.790 52.037 -0.003 0.000 0.671 52 A CB -0.677 18.321 19.000 -0.003 0.000 0.792 52 A HN -0.155 7.897 8.150 -0.002 0.097 0.473 53 T N 0.301 114.851 114.554 -0.007 0.000 2.881 53 T HA -0.266 4.077 4.350 -0.012 0.000 0.270 53 T C 1.010 175.705 174.700 -0.009 0.000 1.068 53 T CA 3.757 65.851 62.100 -0.009 0.000 1.131 53 T CB -0.426 68.437 68.868 -0.009 0.000 0.871 53 T HN 0.050 8.298 8.240 -0.006 -0.012 0.479 54 L N -1.807 119.412 121.223 -0.007 0.000 2.341 54 L HA -0.038 4.298 4.340 -0.007 0.000 0.214 54 L C 0.753 177.619 176.870 -0.006 0.000 1.115 54 L CA 1.674 56.511 54.840 -0.006 0.000 0.820 54 L CB 0.203 42.260 42.059 -0.005 0.000 0.944 54 L HN -0.657 7.534 8.230 -0.006 0.035 0.452 55 V N -1.632 118.278 119.914 -0.006 0.000 3.159 55 V HA 0.138 4.254 4.120 -0.006 0.000 0.333 55 V C -1.211 174.880 176.094 -0.006 0.000 1.424 55 V CA -0.437 61.860 62.300 -0.005 0.000 1.125 55 V CB 0.728 32.549 31.823 -0.004 0.000 1.075 55 V HN -0.475 7.583 8.190 -0.006 0.128 0.482 56 L N -4.438 116.780 121.223 -0.009 0.000 2.410 56 L HA 0.428 4.762 4.340 -0.009 0.000 0.270 56 L C -1.768 175.094 176.870 -0.013 0.000 0.983 56 L CA -1.148 53.686 54.840 -0.010 0.000 0.822 56 L CB 2.225 44.277 42.059 -0.011 0.000 1.285 56 L HN -0.897 7.327 8.230 -0.009 0.000 0.409 57 S N 0.801 116.493 115.700 -0.013 0.000 2.664 57 S HA 0.169 4.630 4.470 -0.015 0.000 0.304 57 S C -0.626 173.964 174.600 -0.017 0.000 1.099 57 S CA -1.349 56.842 58.200 -0.014 0.000 1.003 57 S CB 2.262 65.455 63.200 -0.011 0.000 1.092 57 S HN 0.260 8.564 8.310 -0.011 0.000 0.525 58 V N 1.892 121.795 119.914 -0.018 0.000 2.493 58 V HA -0.399 3.790 4.120 -0.023 -0.083 0.292 58 V C 0.190 176.274 176.094 -0.016 0.000 1.016 58 V CA 1.982 64.270 62.300 -0.019 0.000 1.097 58 V CB -0.141 31.671 31.823 -0.018 0.000 0.947 58 V HN 0.191 8.371 8.190 -0.016 0.000 0.479 59 G N 7.667 116.456 108.800 -0.018 0.000 2.176 59 G HA2 -0.369 3.619 3.960 -0.017 0.000 0.232 59 G HA3 -0.369 3.582 3.960 -0.014 0.000 0.232 59 G C -1.141 173.751 174.900 -0.014 0.000 0.986 59 G CA -0.453 44.638 45.100 -0.016 0.000 0.643 59 G HN 1.025 9.167 8.290 -0.021 0.135 0.522 60 D N 1.881 122.273 120.400 -0.015 0.000 2.198 60 D HA 0.305 4.939 4.640 -0.010 0.000 0.247 60 D C -1.464 174.827 176.300 -0.014 0.000 1.010 60 D CA -0.422 53.571 54.000 -0.012 0.000 0.880 60 D CB 2.516 43.310 40.800 -0.010 0.000 1.209 60 D HN -0.217 8.098 8.370 -0.016 0.046 0.451 61 E N 0.857 121.052 120.200 -0.009 0.000 2.212 61 E HA 0.843 5.346 4.350 -0.013 -0.161 0.270 61 E C -0.937 175.661 176.600 -0.004 0.000 0.956 61 E CA -1.814 54.581 56.400 -0.008 0.000 0.825 61 E CB 1.899 31.597 29.700 -0.003 0.000 1.167 61 E HN 0.050 8.406 8.360 -0.006 0.000 0.400 62 V N -4.422 115.490 119.914 -0.003 0.000 3.130 62 V HA 0.497 4.621 4.120 0.005 0.000 0.310 62 V C -2.002 174.098 176.094 0.011 0.000 1.158 62 V CA -2.637 59.664 62.300 0.002 0.000 1.029 62 V CB 4.044 35.864 31.823 -0.005 0.000 1.057 62 V HN 0.744 8.930 8.190 -0.006 0.000 0.436 63 E N 0.880 121.092 120.200 0.020 0.000 2.174 63 E HA 0.439 4.987 4.350 0.041 -0.173 0.282 63 E C -1.539 175.084 176.600 0.037 0.000 0.992 63 E CA -1.197 55.223 56.400 0.034 0.000 0.803 63 E CB 0.797 30.520 29.700 0.039 0.000 1.090 63 E HN 0.143 8.513 8.360 0.017 0.000 0.396 64 A N 3.382 126.233 122.820 0.052 0.000 2.486 64 A HA 0.351 4.734 4.320 0.050 -0.033 0.289 64 A C -2.352 175.287 177.584 0.091 0.000 1.176 64 A CA -1.586 50.486 52.037 0.058 0.000 0.757 64 A CB 4.048 23.076 19.000 0.047 0.000 1.337 64 A HN 0.871 8.952 8.150 0.061 0.105 0.423 65 K N -0.727 119.734 120.400 0.101 0.000 2.130 65 K HA 0.331 4.827 4.320 0.130 -0.098 0.268 65 K C -1.653 175.065 176.600 0.197 0.000 0.983 65 K CA -1.435 54.928 56.287 0.127 0.000 0.893 65 K CB 3.123 35.675 32.500 0.086 0.000 1.066 65 K HN 0.646 8.830 8.250 0.084 0.117 0.450 66 F N 8.546 128.517 119.950 0.036 0.000 2.335 66 F HA 0.410 4.956 4.527 0.032 0.000 0.365 66 F C -0.801 174.998 175.800 -0.001 0.000 1.122 66 F CA -3.448 54.572 58.000 0.032 0.000 1.151 66 F CB -0.095 38.948 39.000 0.071 0.000 1.282 66 F HN 1.059 9.430 8.300 0.299 0.108 0.513 67 T N 9.818 124.503 114.554 0.219 0.000 2.815 67 T HA -0.005 4.370 4.350 0.041 0.000 0.244 67 T C 0.128 174.842 174.700 0.024 0.000 1.040 67 T CA 1.804 63.950 62.100 0.076 0.000 1.176 67 T CB 0.490 69.392 68.868 0.058 0.000 0.880 67 T HN 0.095 8.470 8.240 0.224 0.000 0.414 68 G N -1.599 107.220 108.800 0.032 0.000 2.576 68 G HA2 0.140 4.084 3.960 -0.026 0.000 0.290 68 G HA3 0.140 4.086 3.960 -0.023 0.000 0.290 68 G C -3.011 171.847 174.900 -0.069 0.000 1.442 68 G CA -0.131 44.958 45.100 -0.018 0.000 0.792 68 G HN -0.780 7.542 8.290 0.052 0.000 0.491 69 V N -0.497 119.363 119.914 -0.090 0.000 2.680 69 V HA 0.883 5.033 4.120 -0.168 -0.130 0.309 69 V C -1.893 174.192 176.094 -0.015 0.000 1.052 69 V CA -2.596 59.628 62.300 -0.126 0.000 0.908 69 V CB 3.998 35.695 31.823 -0.210 0.000 1.001 69 V HN 0.106 8.273 8.190 -0.038 0.000 0.431 70 D N 8.482 128.881 120.400 -0.002 0.000 2.249 70 D HA 0.251 4.898 4.640 0.012 0.000 0.246 70 D C 0.384 176.719 176.300 0.057 0.000 1.114 70 D CA -0.164 53.847 54.000 0.017 0.000 0.854 70 D CB 1.402 42.202 40.800 -0.001 0.000 1.132 70 D HN 0.146 8.507 8.370 -0.015 0.000 0.461 71 R N 3.394 123.927 120.500 0.056 0.000 2.115 71 R HA -0.287 4.112 4.340 0.098 0.000 0.230 71 R C 1.354 177.687 176.300 0.056 0.000 1.111 71 R CA 2.512 58.653 56.100 0.068 0.000 0.976 71 R CB -0.572 29.759 30.300 0.052 0.000 0.870 71 R HN 0.420 8.715 8.270 0.041 0.000 0.445 72 K N -2.662 117.762 120.400 0.039 0.000 2.228 72 K HA -0.095 4.243 4.320 0.029 0.000 0.202 72 K C 1.451 178.070 176.600 0.032 0.000 1.051 72 K CA 1.563 57.868 56.287 0.029 0.000 0.960 72 K CB -0.603 31.908 32.500 0.018 0.000 0.743 72 K HN 0.233 8.502 8.250 0.032 0.000 0.458 73 N N -3.303 115.420 118.700 0.039 0.000 2.282 73 N HA 0.015 4.773 4.740 0.031 0.000 0.185 73 N C -0.148 175.400 175.510 0.064 0.000 1.099 73 N CA -0.086 52.987 53.050 0.039 0.000 0.878 73 N CB 0.675 39.179 38.487 0.028 0.000 0.993 73 N HN -0.818 7.587 8.380 0.040 0.000 0.481 74 R N -4.585 115.973 120.500 0.097 0.000 3.627 74 R HA -0.446 4.073 4.340 0.198 -0.061 0.281 74 R C -2.134 174.329 176.300 0.271 0.000 1.140 74 R CA 1.015 57.211 56.100 0.161 0.000 0.761 74 R CB -3.598 26.760 30.300 0.097 0.000 1.181 74 R HN -0.336 7.986 8.270 0.088 0.000 0.472 75 A N -5.311 117.649 122.820 0.234 0.000 2.479 75 A HA 0.515 5.108 4.320 0.455 0.000 0.296 75 A C -2.210 175.356 177.584 -0.030 0.000 1.121 75 A CA -2.188 49.970 52.037 0.201 0.000 0.743 75 A CB 3.534 22.588 19.000 0.090 0.000 1.323 75 A HN -0.950 7.285 8.150 0.143 0.000 0.415 76 I N -4.043 116.407 120.570 -0.200 0.000 2.440 76 I HA 0.636 4.700 4.170 -0.429 -0.151 0.294 76 I C -0.263 175.776 176.117 -0.129 0.000 0.995 76 I CA -2.711 58.374 61.300 -0.358 0.000 1.306 76 I CB 0.448 38.121 38.000 -0.544 0.000 1.407 76 I HN 0.211 8.392 8.210 -0.048 0.000 0.501 77 S N 4.096 119.748 115.700 -0.081 0.000 2.433 77 S HA 0.383 4.874 4.470 0.035 0.000 0.310 77 S C -1.230 173.405 174.600 0.058 0.000 1.097 77 S CA -1.603 56.594 58.200 -0.005 0.000 1.103 77 S CB 0.851 64.019 63.200 -0.054 0.000 0.992 77 S HN 0.592 8.843 8.310 -0.099 0.000 0.469 78 L N 6.117 127.411 121.223 0.119 0.000 2.322 78 L HA 0.639 5.264 4.340 0.121 -0.212 0.281 78 L C -0.125 176.843 176.870 0.164 0.000 1.014 78 L CA -1.235 53.678 54.840 0.123 0.000 0.815 78 L CB 2.693 44.799 42.059 0.079 0.000 1.247 78 L HN 0.426 8.836 8.230 0.181 -0.071 0.421 79 S N 2.090 117.866 115.700 0.126 0.000 2.433 79 S HA 0.329 4.892 4.470 0.155 0.000 0.310 79 S C 1.079 175.724 174.600 0.074 0.000 1.097 79 S CA -2.513 55.755 58.200 0.114 0.000 1.103 79 S CB 1.211 64.464 63.200 0.090 0.000 0.992 79 S HN -0.122 8.257 8.310 0.114 0.000 0.469 80 V N 7.218 127.160 119.914 0.047 0.000 2.764 80 V HA -0.346 3.786 4.120 0.021 0.000 0.261 80 V C -0.243 175.865 176.094 0.023 0.000 1.108 80 V CA 2.451 64.762 62.300 0.019 0.000 1.129 80 V CB -0.200 31.617 31.823 -0.011 0.000 0.701 80 V HN 0.819 9.036 8.190 0.046 0.000 0.495 81 R N -1.173 119.346 120.500 0.031 0.000 2.080 81 R HA -0.158 4.194 4.340 0.020 0.000 0.222 81 R C 0.756 177.073 176.300 0.028 0.000 1.107 81 R CA 1.612 57.728 56.100 0.027 0.000 0.980 81 R CB 0.702 31.018 30.300 0.027 0.000 0.879 81 R HN -0.336 7.828 8.270 0.042 0.132 0.439 82 A N -4.664 118.179 122.820 0.038 0.000 2.201 82 A HA -0.254 4.095 4.320 0.049 0.000 0.200 82 A C -0.987 176.620 177.584 0.038 0.000 1.280 82 A CA 1.429 53.490 52.037 0.039 0.000 1.134 82 A CB -1.419 17.599 19.000 0.030 0.000 1.309 82 A HN 0.046 8.223 8.150 0.045 0.000 0.644 83 K N 0.675 121.092 120.400 0.028 0.000 2.141 83 K HA -0.188 4.145 4.320 0.022 0.000 0.202 83 K C 0.829 177.442 176.600 0.021 0.000 1.045 83 K CA 1.568 57.868 56.287 0.022 0.000 0.971 83 K CB 0.475 32.983 32.500 0.014 0.000 0.795 83 K HN 0.311 8.576 8.250 0.024 0.000 0.459 84 D N -3.575 116.839 120.400 0.022 0.000 4.286 84 D HA -0.328 4.326 4.640 0.023 0.000 0.203 84 D C 0.600 176.909 176.300 0.015 0.000 1.071 84 D CA 2.622 56.635 54.000 0.022 0.000 2.291 84 D CB -0.836 39.982 40.800 0.030 0.000 1.164 84 D HN 0.056 8.439 8.370 0.022 0.000 0.407 85 E N 3.762 123.969 120.200 0.011 0.000 2.392 85 E HA 0.043 4.397 4.350 0.006 0.000 0.307 85 E C -1.644 174.958 176.600 0.003 0.000 1.505 85 E CA -1.165 55.238 56.400 0.005 0.000 1.716 85 E CB -1.031 28.669 29.700 0.001 0.000 1.450 85 E HN -0.354 7.970 8.360 0.011 0.043 0.484 86 A N 1.361 124.184 122.820 0.005 0.000 3.448 86 A HA 0.348 4.669 4.320 0.002 0.000 0.232 86 A C -1.286 176.301 177.584 0.005 0.000 1.018 86 A CA 0.177 52.216 52.037 0.004 0.000 0.996 86 A CB 0.508 19.510 19.000 0.004 0.000 1.283 86 A HN -0.567 7.510 8.150 0.007 0.077 0.586 87 D N -2.977 117.426 120.400 0.004 0.000 2.498 87 D HA -0.068 4.575 4.640 0.005 0.000 0.223 87 D C 0.211 176.513 176.300 0.003 0.000 1.125 87 D CA 0.503 54.506 54.000 0.005 0.000 0.835 87 D CB 0.901 41.705 40.800 0.006 0.000 1.086 87 D HN 0.052 8.424 8.370 0.004 0.000 0.510 88 E N -0.989 119.213 120.200 0.002 0.000 1.306 88 E HA -0.159 4.192 4.350 0.001 0.000 0.217 88 E C -1.307 175.294 176.600 0.000 0.000 1.057 88 E CA 0.799 57.200 56.400 0.001 0.000 1.133 88 E CB 0.147 29.848 29.700 0.001 0.000 4.662 88 E HN -0.240 8.121 8.360 0.002 0.000 0.697 89 K N 0.000 120.400 120.400 0.000 0.000 2.780 89 K HA 0.000 4.506 4.320 -0.000 -0.186 0.191 89 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 89 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 89 K HN 0.000 8.251 8.250 0.001 0.000 0.543