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 1i6e_1_A DATA FIRST_RESID 1 DATA SEQUENCE MADPAAGEKV FGKCKACHKL DGNDGVGPHL NGVVGRTVAG VDGFNYSDPM DATA SEQUENCE KAHGGDWTPE ALQEFLTNPK AVVKGTKMAF AGLPKIEDRA NLIAYLEGQQ 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 4.490 4.480 0.017 0.000 0.227 1 M C 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.609 32.600 0.016 0.000 1.302 2 A N 3.386 126.221 122.820 0.024 0.000 3.047 2 A HA 0.271 4.721 4.320 0.035 -0.108 0.337 2 A C -1.840 175.762 177.584 0.031 0.000 1.143 2 A CA -0.762 51.293 52.037 0.030 0.000 0.905 2 A CB 0.226 19.244 19.000 0.030 0.000 1.088 2 A HN 0.529 8.691 8.150 0.021 0.000 0.488 3 D N 4.018 124.436 120.400 0.029 0.000 2.329 3 D HA 0.304 4.960 4.640 0.026 0.000 0.232 3 D C -1.121 175.203 176.300 0.039 0.000 1.088 3 D CA -3.082 50.934 54.000 0.027 0.000 0.835 3 D CB 2.666 43.474 40.800 0.014 0.000 1.078 3 D HN 0.309 9.126 8.370 0.027 -0.431 0.495 4 P HA 0.060 4.640 4.420 0.164 -0.062 0.221 4 P C 0.604 177.925 177.300 0.035 0.000 1.150 4 P CA 1.731 64.901 63.100 0.116 0.000 0.800 4 P CB 0.692 32.480 31.700 0.147 0.000 0.787 5 A N -1.355 121.462 122.820 -0.004 0.000 1.858 5 A HA -0.213 4.053 4.320 -0.091 0.000 0.216 5 A C 1.959 179.481 177.584 -0.103 0.000 1.190 5 A CA 2.746 54.747 52.037 -0.061 0.000 0.617 5 A CB -0.954 18.031 19.000 -0.025 0.000 0.827 5 A HN -0.513 7.728 8.150 0.016 -0.082 0.443 6 A N -2.474 120.309 122.820 -0.061 0.000 1.978 6 A HA -0.282 4.000 4.320 -0.062 0.000 0.220 6 A C 2.187 179.724 177.584 -0.078 0.000 1.170 6 A CA 2.660 54.663 52.037 -0.058 0.000 0.636 6 A CB -0.588 18.398 19.000 -0.023 0.000 0.810 6 A HN 0.085 8.580 8.150 -0.032 -0.365 0.448 7 G N -2.139 106.617 108.800 -0.073 0.000 2.450 7 G HA2 -0.417 3.584 3.960 0.005 0.000 0.220 7 G HA3 -0.417 3.685 3.960 0.042 -0.117 0.220 7 G C 1.170 175.863 174.900 -0.344 0.000 1.130 7 G CA 1.999 47.056 45.100 -0.071 0.000 0.760 7 G HN -0.075 8.190 8.290 -0.041 0.000 0.557 8 E N 2.118 121.858 120.200 -0.767 0.000 2.077 8 E HA -0.285 3.234 4.350 -1.385 0.000 0.193 8 E C 2.162 178.593 176.600 -0.282 0.000 0.989 8 E CA 3.081 58.940 56.400 -0.901 0.000 0.800 8 E CB -0.076 29.125 29.700 -0.832 0.000 0.746 8 E HN -0.439 7.582 8.360 -0.566 0.000 0.452 9 K N -2.298 117.999 120.400 -0.171 0.000 2.057 9 K HA -0.231 4.056 4.320 -0.055 0.000 0.207 9 K C 2.545 179.122 176.600 -0.037 0.000 1.049 9 K CA 2.603 58.846 56.287 -0.073 0.000 0.931 9 K CB -0.494 31.973 32.500 -0.055 0.000 0.714 9 K HN -0.815 7.317 8.250 -0.197 0.000 0.440 10 V N -0.144 119.751 119.914 -0.031 0.000 2.343 10 V HA -0.456 3.665 4.120 0.002 0.000 0.247 10 V C 2.272 178.367 176.094 0.002 0.000 1.051 10 V CA 3.319 65.620 62.300 0.001 0.000 1.036 10 V CB -0.129 31.706 31.823 0.019 0.000 0.654 10 V HN -0.614 7.541 8.190 -0.058 0.000 0.451 11 F N 0.587 120.493 119.950 -0.073 0.000 2.307 11 F HA -0.151 4.352 4.527 -0.041 0.000 0.301 11 F C 1.401 177.186 175.800 -0.024 0.000 1.076 11 F CA 2.225 60.208 58.000 -0.029 0.000 1.383 11 F CB -0.119 38.935 39.000 0.090 0.000 1.055 11 F HN 0.465 8.718 8.300 0.106 0.110 0.526 12 G N -2.825 105.972 108.800 -0.004 0.000 2.485 12 G HA2 -0.459 3.497 3.960 -0.007 0.000 0.221 12 G HA3 -0.459 3.497 3.960 -0.007 0.000 0.221 12 G C 0.851 175.697 174.900 -0.090 0.000 1.115 12 G CA 1.879 46.957 45.100 -0.038 0.000 0.751 12 G HN -0.385 7.786 8.290 0.030 0.138 0.567 13 K N -0.326 120.016 120.400 -0.097 0.000 2.103 13 K HA -0.155 4.162 4.320 -0.005 0.000 0.207 13 K C 1.182 177.667 176.600 -0.191 0.000 1.048 13 K CA 2.432 58.679 56.287 -0.068 0.000 0.930 13 K CB -0.131 32.389 32.500 0.032 0.000 0.716 13 K HN -0.586 7.573 8.250 -0.092 0.035 0.444 14 C N -1.813 117.215 119.300 -0.453 0.000 2.485 14 C HA 0.041 4.271 4.460 -0.383 0.000 0.278 14 C C 1.563 176.298 174.990 -0.425 0.000 1.356 14 C CA 0.733 59.398 59.018 -0.588 0.000 1.747 14 C CB -0.594 26.463 27.740 -1.138 0.000 2.001 14 C HN -0.400 7.361 8.230 -0.506 0.165 0.501 15 K N 1.052 121.214 120.400 -0.397 0.000 2.089 15 K HA -0.329 4.198 4.320 0.011 -0.200 0.210 15 K C 2.298 178.893 176.600 -0.009 0.000 1.048 15 K CA 3.680 59.915 56.287 -0.087 0.000 0.926 15 K CB -0.418 32.101 32.500 0.031 0.000 0.714 15 K HN 0.210 8.134 8.250 -0.544 0.000 0.448 16 A N -2.557 120.246 122.820 -0.029 0.000 1.940 16 A HA -0.140 4.184 4.320 0.007 0.000 0.219 16 A C 1.695 179.271 177.584 -0.014 0.000 1.176 16 A CA 2.402 54.433 52.037 -0.009 0.000 0.631 16 A CB -0.563 18.432 19.000 -0.010 0.000 0.814 16 A HN 0.290 8.404 8.150 -0.059 0.000 0.446 17 C N -4.895 114.382 119.300 -0.039 0.000 2.524 17 C HA 0.166 4.581 4.460 -0.074 0.000 0.284 17 C C 0.374 175.316 174.990 -0.080 0.000 1.346 17 C CA 0.801 59.763 59.018 -0.094 0.000 1.739 17 C CB 0.279 27.911 27.740 -0.180 0.000 2.119 17 C HN -0.628 7.542 8.230 -0.047 0.032 0.501 18 H N -0.027 118.996 119.070 -0.079 0.000 2.466 18 H HA 0.316 4.854 4.556 -0.031 0.000 0.338 18 H C -1.699 173.701 175.328 0.120 0.000 1.091 18 H CA -0.400 55.636 56.048 -0.019 0.000 1.207 18 H CB 1.677 31.406 29.762 -0.055 0.000 1.466 18 H HN 0.105 8.434 8.280 0.083 0.000 0.493 19 K N 3.447 124.007 120.400 0.266 0.000 2.358 19 K HA 0.425 4.935 4.320 0.318 0.000 0.260 19 K C -0.132 176.584 176.600 0.193 0.000 0.956 19 K CA -1.558 54.872 56.287 0.238 0.000 0.834 19 K CB 1.759 34.343 32.500 0.140 0.000 1.102 19 K HN 0.112 8.499 8.250 0.229 0.000 0.431 20 L N 2.846 124.138 121.223 0.114 0.000 1.997 20 L HA -0.429 4.039 4.340 -0.010 -0.134 0.216 20 L C 0.071 176.947 176.870 0.010 0.000 1.074 20 L CA 3.607 58.428 54.840 -0.031 0.000 0.763 20 L CB 0.109 42.007 42.059 -0.267 0.000 0.890 20 L HN 0.588 8.907 8.230 0.148 0.000 0.434 21 D N -2.645 117.740 120.400 -0.024 0.000 2.563 21 D HA -0.064 4.531 4.640 -0.076 0.000 0.222 21 D C 0.486 176.711 176.300 -0.126 0.000 1.145 21 D CA 0.232 54.192 54.000 -0.067 0.000 1.001 21 D CB -1.717 39.049 40.800 -0.057 0.000 1.049 21 D HN -0.504 7.832 8.370 -0.000 0.034 0.515 22 G N 2.023 110.648 108.800 -0.291 0.000 2.353 22 G HA2 -0.511 2.686 3.960 -1.271 0.000 0.258 22 G HA3 -0.511 3.225 3.960 -0.374 0.000 0.258 22 G C -0.880 173.801 174.900 -0.366 0.000 1.013 22 G CA 0.681 45.431 45.100 -0.583 0.000 0.622 22 G HN 0.002 8.104 8.290 -0.207 0.064 0.535 23 N N 2.275 120.917 118.700 -0.096 0.000 2.414 23 N HA 0.011 4.751 4.740 -0.001 0.000 0.256 23 N C -1.947 173.624 175.510 0.102 0.000 1.029 23 N CA 0.123 53.180 53.050 0.011 0.000 0.948 23 N CB 0.683 39.182 38.487 0.021 0.000 1.102 23 N HN -0.200 8.017 8.380 -0.077 0.117 0.496 24 D N 3.263 123.741 120.400 0.130 0.000 2.274 24 D HA 0.176 4.889 4.640 0.122 0.000 0.239 24 D C -0.345 176.033 176.300 0.130 0.000 1.104 24 D CA 0.453 54.547 54.000 0.157 0.000 0.840 24 D CB 1.297 42.250 40.800 0.254 0.000 1.100 24 D HN -0.041 8.395 8.370 0.110 0.000 0.477 25 G N 3.709 112.562 108.800 0.087 0.000 2.930 25 G HA2 0.399 4.403 3.960 0.073 0.000 0.209 25 G HA3 0.399 4.384 3.960 0.042 0.000 0.209 25 G C -0.057 174.895 174.900 0.087 0.000 2.018 25 G CA 0.120 45.262 45.100 0.070 0.000 0.751 25 G HN 0.059 8.371 8.290 0.037 0.000 0.770 26 V N 0.829 120.754 119.914 0.018 0.000 2.346 26 V HA -0.052 4.114 4.120 0.077 0.000 0.244 26 V C 0.250 176.335 176.094 -0.014 0.000 1.037 26 V CA 2.058 64.368 62.300 0.017 0.000 1.029 26 V CB 0.582 32.388 31.823 -0.029 0.000 0.663 26 V HN -0.511 7.667 8.190 -0.020 0.000 0.454 27 G N -3.301 105.285 108.800 -0.356 0.000 2.511 27 G HA2 0.465 4.031 3.960 -0.657 0.000 0.316 27 G HA3 0.465 3.546 3.960 -1.465 0.000 0.316 27 G C -3.075 171.341 174.900 -0.807 0.000 1.210 27 G CA -2.110 42.512 45.100 -0.797 0.000 0.969 27 G HN -0.460 7.538 8.290 -0.312 0.105 0.492 28 P HA 0.004 4.147 4.420 -0.701 -0.143 0.273 28 P C -0.444 176.819 177.300 -0.062 0.000 1.250 28 P CA -0.596 62.076 63.100 -0.714 0.000 0.793 28 P CB 1.285 32.498 31.700 -0.811 0.000 1.011 29 H N -2.289 116.761 119.070 -0.034 0.000 2.899 29 H HA 0.118 4.881 4.556 0.062 -0.169 0.303 29 H C 0.208 175.537 175.328 0.002 0.000 1.042 29 H CA -0.171 55.891 56.048 0.023 0.000 1.479 29 H CB -0.338 29.436 29.762 0.019 0.000 1.493 29 H HN 0.156 8.751 8.280 -0.004 -0.318 0.534 30 L N 4.118 125.377 121.223 0.060 0.000 2.629 30 L HA 0.042 4.306 4.340 -0.127 0.000 0.230 30 L C -0.461 176.357 176.870 -0.086 0.000 1.151 30 L CA -1.433 53.364 54.840 -0.072 0.000 0.924 30 L CB -0.413 41.581 42.059 -0.110 0.000 1.137 30 L HN 0.485 8.798 8.230 0.139 0.000 0.457 31 N N -0.441 118.257 118.700 -0.004 0.000 2.411 31 N HA -0.250 4.514 4.740 -0.151 -0.114 0.265 31 N C 1.204 176.692 175.510 -0.037 0.000 1.266 31 N CA -0.059 52.965 53.050 -0.043 0.000 0.889 31 N CB -0.691 37.800 38.487 0.007 0.000 1.069 31 N HN -0.780 7.617 8.380 0.115 0.052 0.476 32 G N 3.527 112.278 108.800 -0.081 0.000 2.323 32 G HA2 -0.452 3.469 3.960 -0.065 0.000 0.292 32 G HA3 -0.452 3.490 3.960 -0.029 0.000 0.292 32 G C -0.277 174.603 174.900 -0.033 0.000 1.040 32 G CA 1.362 46.431 45.100 -0.052 0.000 0.942 32 G HN 0.636 8.848 8.290 -0.131 0.000 0.506 33 V N -1.479 118.401 119.914 -0.057 0.000 2.809 33 V HA -0.166 3.958 4.120 0.007 0.000 0.256 33 V C -0.111 176.007 176.094 0.039 0.000 1.080 33 V CA 0.795 63.076 62.300 -0.032 0.000 1.102 33 V CB 0.813 32.554 31.823 -0.136 0.000 0.705 33 V HN -0.600 7.534 8.190 -0.094 0.000 0.475 34 V N -0.382 119.541 119.914 0.017 0.000 2.403 34 V HA -0.226 4.099 4.120 0.088 -0.153 0.265 34 V C 0.537 176.663 176.094 0.054 0.000 1.034 34 V CA 1.182 63.510 62.300 0.048 0.000 1.036 34 V CB -1.372 30.461 31.823 0.017 0.000 1.032 34 V HN -0.174 7.957 8.190 -0.022 0.046 0.478 35 G N 7.474 116.324 108.800 0.084 0.000 2.175 35 G HA2 -0.382 3.605 3.960 0.045 0.000 0.244 35 G HA3 -0.382 3.597 3.960 0.033 0.000 0.244 35 G C -1.155 173.778 174.900 0.055 0.000 0.982 35 G CA -0.339 44.794 45.100 0.055 0.000 0.641 35 G HN 0.707 8.961 8.290 0.132 0.115 0.527 36 R N 1.253 121.814 120.500 0.101 0.000 2.441 36 R HA 0.130 4.496 4.340 0.044 0.000 0.284 36 R C -0.043 176.301 176.300 0.073 0.000 1.070 36 R CA -0.641 55.514 56.100 0.090 0.000 1.047 36 R CB 1.246 31.610 30.300 0.107 0.000 1.016 36 R HN -0.325 7.856 8.270 0.139 0.172 0.477 37 T N 6.886 121.437 114.554 -0.006 0.000 2.928 37 T HA -0.160 4.395 4.350 -0.154 -0.298 0.305 37 T C 0.011 174.614 174.700 -0.162 0.000 1.035 37 T CA 1.843 63.883 62.100 -0.101 0.000 1.145 37 T CB 0.241 69.061 68.868 -0.080 0.000 0.963 37 T HN 0.279 8.520 8.240 0.001 0.000 0.545 38 V N 5.864 125.557 119.914 -0.368 0.000 2.485 38 V HA -0.344 3.521 4.120 -0.425 0.000 0.287 38 V C 0.042 175.934 176.094 -0.336 0.000 1.022 38 V CA 0.797 62.818 62.300 -0.466 0.000 1.067 38 V CB -0.800 30.640 31.823 -0.639 0.000 0.967 38 V HN -0.074 7.790 8.190 -0.370 0.105 0.479 39 A N 4.419 126.934 122.820 -0.508 0.000 2.800 39 A HA -0.233 2.644 4.320 -2.405 0.000 0.292 39 A C -0.929 176.361 177.584 -0.490 0.000 1.474 39 A CA 0.575 52.019 52.037 -0.989 0.000 0.744 39 A CB -1.509 17.127 19.000 -0.606 0.000 1.044 39 A HN 0.721 8.664 8.150 -0.345 0.000 0.489 40 G N -4.161 104.486 108.800 -0.255 0.000 2.796 40 G HA2 0.115 4.054 3.960 -0.034 0.000 0.210 40 G HA3 0.115 4.137 3.960 -0.013 -0.070 0.210 40 G C -0.206 174.757 174.900 0.104 0.000 1.146 40 G CA -0.232 44.853 45.100 -0.025 0.000 0.779 40 G HN -0.140 7.988 8.290 -0.270 0.000 0.535 41 V N 3.334 123.404 119.914 0.259 0.000 2.352 41 V HA -0.138 4.059 4.120 0.128 0.000 0.253 41 V C -1.316 174.958 176.094 0.301 0.000 1.083 41 V CA -0.305 62.135 62.300 0.233 0.000 0.993 41 V CB -0.221 31.669 31.823 0.112 0.000 1.111 41 V HN -0.828 7.595 8.190 0.388 0.000 0.490 42 D N 8.337 128.856 120.400 0.198 0.000 2.342 42 D HA -0.197 4.553 4.640 0.184 0.000 0.260 42 D C 0.341 176.733 176.300 0.154 0.000 1.278 42 D CA 1.270 55.369 54.000 0.165 0.000 0.910 42 D CB 0.237 41.104 40.800 0.111 0.000 1.079 42 D HN -0.101 8.363 8.370 0.156 0.000 0.496 43 G N 5.699 114.587 108.800 0.147 0.000 3.753 43 G HA2 -0.259 3.755 3.960 0.090 0.000 0.196 43 G HA3 -0.259 3.796 3.960 0.159 0.000 0.196 43 G C -1.549 173.425 174.900 0.122 0.000 1.538 43 G CA -0.247 44.932 45.100 0.132 0.000 1.040 43 G HN 0.049 8.433 8.290 0.157 0.000 0.427 44 F N 5.728 125.676 119.950 -0.002 0.000 2.445 44 F HA 0.012 4.472 4.527 -0.113 0.000 0.359 44 F C -1.421 174.288 175.800 -0.152 0.000 1.101 44 F CA 0.186 58.099 58.000 -0.145 0.000 1.177 44 F CB 0.906 39.722 39.000 -0.307 0.000 1.110 44 F HN -0.438 8.032 8.300 0.283 0.000 0.522 45 N N 7.864 126.253 118.700 -0.519 0.000 2.430 45 N HA 0.030 4.765 4.740 -0.008 0.000 0.265 45 N C -1.493 173.797 175.510 -0.367 0.000 1.100 45 N CA -0.657 52.222 53.050 -0.285 0.000 0.961 45 N CB 0.864 39.216 38.487 -0.226 0.000 1.075 45 N HN 0.202 8.142 8.380 -0.734 0.000 0.478 46 Y N 3.773 124.089 120.300 0.026 0.000 2.408 46 Y HA 0.084 4.806 4.550 0.286 0.000 0.324 46 Y C -0.248 175.700 175.900 0.081 0.000 1.302 46 Y CA -0.501 57.694 58.100 0.158 0.000 1.384 46 Y CB 2.483 41.072 38.460 0.216 0.000 1.367 46 Y HN 0.188 8.672 8.280 0.339 0.000 0.525 47 S N -0.958 114.915 115.700 0.288 0.000 2.585 47 S HA -0.108 4.435 4.470 0.122 0.000 0.273 47 S C 1.143 175.830 174.600 0.146 0.000 1.339 47 S CA -0.721 57.584 58.200 0.175 0.000 1.028 47 S CB 0.864 64.169 63.200 0.175 0.000 0.906 47 S HN 0.212 8.765 8.310 0.406 0.000 0.528 48 D N 5.794 126.254 120.400 0.100 0.000 2.104 48 D HA -0.136 4.550 4.640 0.076 0.000 0.194 48 D C 0.099 176.446 176.300 0.080 0.000 0.994 48 D CA 5.307 59.353 54.000 0.078 0.000 0.830 48 D CB -1.836 38.998 40.800 0.057 0.000 0.959 48 D HN 0.753 9.177 8.370 0.090 0.000 0.452 49 P HA -0.054 4.419 4.420 0.088 0.000 0.222 49 P C 0.787 178.153 177.300 0.110 0.000 1.147 49 P CA 2.229 65.388 63.100 0.099 0.000 0.790 49 P CB -0.356 31.407 31.700 0.104 0.000 0.780 50 M N -0.812 118.855 119.600 0.111 0.000 2.099 50 M HA -0.312 4.177 4.480 0.015 0.000 0.262 50 M C 1.515 177.827 176.300 0.019 0.000 1.067 50 M CA 2.337 57.681 55.300 0.074 0.000 1.124 50 M CB -0.500 32.202 32.600 0.170 0.000 1.353 50 M HN -0.288 7.940 8.290 0.129 0.139 0.410 51 K N -2.013 118.411 120.400 0.041 0.000 2.063 51 K HA -0.322 3.965 4.320 -0.055 0.000 0.208 51 K C 2.104 178.706 176.600 0.003 0.000 1.048 51 K CA 2.676 58.967 56.287 0.005 0.000 0.928 51 K CB 0.007 32.533 32.500 0.044 0.000 0.713 51 K HN -0.071 8.236 8.250 0.095 0.000 0.442 52 A N -4.453 118.385 122.820 0.030 0.000 2.168 52 A HA -0.120 4.200 4.320 -0.001 0.000 0.215 52 A C 0.812 178.410 177.584 0.024 0.000 1.152 52 A CA 1.636 53.686 52.037 0.021 0.000 0.716 52 A CB -0.434 18.585 19.000 0.033 0.000 0.794 52 A HN -0.260 7.919 8.150 0.049 0.000 0.465 53 H N -0.712 118.312 119.070 -0.077 0.000 2.276 53 H HA -0.214 4.293 4.556 -0.081 0.000 0.301 53 H C 1.017 176.248 175.328 -0.160 0.000 1.073 53 H CA 1.939 57.918 56.048 -0.116 0.000 1.311 53 H CB 0.786 30.462 29.762 -0.143 0.000 1.379 53 H HN -0.715 7.475 8.280 0.115 0.158 0.494 54 G N -0.214 108.520 108.800 -0.110 0.000 2.828 54 G HA2 -0.220 3.648 3.960 -0.153 0.000 0.463 54 G HA3 -0.220 3.636 3.960 -0.174 0.000 0.463 54 G C -1.269 173.486 174.900 -0.241 0.000 1.394 54 G CA -0.228 44.765 45.100 -0.178 0.000 0.862 54 G HN -0.470 7.796 8.290 -0.041 0.000 0.540 55 G N -0.497 108.176 108.800 -0.211 0.000 2.553 55 G HA2 -0.331 3.530 3.960 -0.165 0.000 0.242 55 G HA3 -0.331 3.490 3.960 -0.233 0.000 0.242 55 G C -2.109 172.638 174.900 -0.255 0.000 1.277 55 G CA 0.070 45.041 45.100 -0.215 0.000 0.910 55 G HN 0.005 8.193 8.290 -0.171 0.000 0.576 56 D N 0.789 121.035 120.400 -0.257 0.000 2.601 56 D HA 0.212 4.807 4.640 -0.283 -0.124 0.230 56 D C -0.051 176.081 176.300 -0.280 0.000 1.106 56 D CA -0.650 53.206 54.000 -0.240 0.000 0.873 56 D CB 3.245 43.986 40.800 -0.097 0.000 1.515 56 D HN -0.165 8.070 8.370 -0.225 0.000 0.468 57 W N 1.710 122.979 121.300 -0.052 0.000 1.564 57 W HA -0.060 4.571 4.660 -0.049 0.000 0.480 57 W C 0.175 176.679 176.519 -0.025 0.000 0.699 57 W CA -1.146 56.168 57.345 -0.051 0.000 1.985 57 W CB -1.414 27.997 29.460 -0.081 0.000 1.738 57 W HN 0.966 8.995 8.180 -0.052 0.120 0.218 58 T N 0.584 115.230 114.554 0.154 0.000 2.860 58 T HA 0.103 4.507 4.350 0.090 0.000 0.299 58 T C -0.420 174.365 174.700 0.141 0.000 1.045 58 T CA -1.581 60.586 62.100 0.111 0.000 1.071 58 T CB 0.118 69.019 68.868 0.055 0.000 0.985 58 T HN 0.072 8.290 8.240 0.070 0.065 0.537 59 P HA -0.267 4.215 4.420 0.102 0.000 0.218 59 P C 1.678 179.041 177.300 0.106 0.000 1.148 59 P CA 2.868 66.025 63.100 0.095 0.000 0.822 59 P CB 0.021 31.760 31.700 0.065 0.000 0.784 60 E N -1.329 118.930 120.200 0.098 0.000 2.047 60 E HA -0.280 4.129 4.350 0.099 0.000 0.191 60 E C 1.567 178.259 176.600 0.154 0.000 0.987 60 E CA 2.801 59.264 56.400 0.105 0.000 0.799 60 E CB -0.830 28.916 29.700 0.076 0.000 0.752 60 E HN 0.398 8.809 8.360 0.085 0.000 0.449 61 A N -0.073 122.856 122.820 0.180 0.000 1.908 61 A HA -0.256 4.216 4.320 0.255 0.000 0.218 61 A C 2.367 180.229 177.584 0.464 0.000 1.181 61 A CA 2.997 55.203 52.037 0.282 0.000 0.627 61 A CB -0.829 18.285 19.000 0.190 0.000 0.818 61 A HN -0.666 7.572 8.150 0.148 0.000 0.445 62 L N -2.411 119.054 121.223 0.403 0.000 2.017 62 L HA -0.537 3.939 4.340 0.227 0.000 0.208 62 L C 2.454 179.440 176.870 0.195 0.000 1.073 62 L CA 3.207 58.199 54.840 0.253 0.000 0.745 62 L CB -0.545 41.595 42.059 0.135 0.000 0.894 62 L HN 0.421 8.851 8.230 0.334 0.000 0.432 63 Q N -1.765 118.131 119.800 0.160 0.000 2.096 63 Q HA -0.485 3.919 4.340 0.107 0.000 0.204 63 Q C 2.746 178.833 176.000 0.145 0.000 0.982 63 Q CA 3.758 59.638 55.803 0.128 0.000 0.850 63 Q CB -0.332 28.466 28.738 0.099 0.000 0.901 63 Q HN -0.017 8.347 8.270 0.158 0.000 0.422 64 E N -0.194 120.116 120.200 0.183 0.000 2.017 64 E HA -0.306 4.128 4.350 0.139 0.000 0.193 64 E C 2.239 178.981 176.600 0.237 0.000 0.997 64 E CA 2.858 59.373 56.400 0.193 0.000 0.804 64 E CB -0.437 29.385 29.700 0.203 0.000 0.757 64 E HN 0.028 8.504 8.360 0.194 0.000 0.448 65 F N 0.453 120.500 119.950 0.161 0.000 2.134 65 F HA -0.223 4.386 4.527 0.136 0.000 0.299 65 F C 1.474 177.318 175.800 0.075 0.000 1.097 65 F CA 3.016 61.093 58.000 0.128 0.000 1.264 65 F CB 0.336 39.436 39.000 0.166 0.000 1.001 65 F HN -0.282 8.305 8.300 0.478 0.000 0.479 66 L N -5.034 116.246 121.223 0.095 0.000 2.291 66 L HA -0.258 4.082 4.340 0.001 0.000 0.214 66 L C 1.723 178.650 176.870 0.094 0.000 1.120 66 L CA 2.109 56.979 54.840 0.050 0.000 0.799 66 L CB -0.505 41.581 42.059 0.044 0.000 0.925 66 L HN 0.326 8.575 8.230 0.206 0.105 0.446 67 T N 1.334 115.931 114.554 0.071 0.000 2.674 67 T HA -0.341 4.217 4.350 0.046 -0.181 0.265 67 T C -0.216 174.484 174.700 -0.001 0.000 1.039 67 T CA 4.548 66.674 62.100 0.044 0.000 1.150 67 T CB 0.523 69.422 68.868 0.052 0.000 0.864 67 T HN -0.425 7.736 8.240 0.089 0.133 0.427 68 N N -1.722 116.965 118.700 -0.022 0.000 2.572 68 N HA 0.566 5.248 4.740 -0.097 0.000 0.287 68 N C -2.188 173.233 175.510 -0.148 0.000 1.136 68 N CA -2.433 50.574 53.050 -0.072 0.000 0.900 68 N CB 2.291 40.756 38.487 -0.037 0.000 1.484 68 N HN -0.687 7.696 8.380 0.005 0.000 0.526 69 P HA 0.034 3.882 4.420 -1.043 -0.054 0.216 69 P C 1.033 178.234 177.300 -0.166 0.000 1.156 69 P CA 1.805 64.495 63.100 -0.684 0.000 0.855 69 P CB 0.890 31.981 31.700 -1.015 0.000 0.786 70 K N -1.813 118.545 120.400 -0.069 0.000 2.211 70 K HA -0.045 4.502 4.320 0.084 -0.177 0.203 70 K C 2.247 178.877 176.600 0.050 0.000 1.050 70 K CA 2.911 59.216 56.287 0.029 0.000 0.945 70 K CB -0.473 32.036 32.500 0.015 0.000 0.732 70 K HN 0.090 8.271 8.250 -0.116 0.000 0.451 71 A N -1.089 121.749 122.820 0.031 0.000 1.898 71 A HA -0.156 4.196 4.320 0.053 0.000 0.216 71 A C 1.842 179.487 177.584 0.102 0.000 1.181 71 A CA 2.586 54.656 52.037 0.055 0.000 0.620 71 A CB -0.564 18.456 19.000 0.033 0.000 0.819 71 A HN -0.417 8.000 8.150 -0.004 -0.270 0.442 72 V N -2.286 117.714 119.914 0.143 0.000 2.255 72 V HA -0.253 3.985 4.120 0.196 0.000 0.243 72 V C 0.688 176.926 176.094 0.241 0.000 1.038 72 V CA 3.048 65.486 62.300 0.230 0.000 1.008 72 V CB 0.644 32.670 31.823 0.339 0.000 0.645 72 V HN -0.770 7.483 8.190 0.105 0.000 0.449 73 V N -0.165 119.918 119.914 0.282 0.000 2.304 73 V HA 0.017 4.241 4.120 0.173 0.000 0.269 73 V C -1.741 174.461 176.094 0.180 0.000 1.036 73 V CA -0.961 61.465 62.300 0.210 0.000 0.840 73 V CB -0.545 31.399 31.823 0.202 0.000 1.036 73 V HN 0.042 8.435 8.190 0.339 0.000 0.466 74 K N 8.697 129.181 120.400 0.141 0.000 2.294 74 K HA 0.027 4.608 4.320 0.097 -0.202 0.288 74 K C 0.718 177.378 176.600 0.099 0.000 1.072 74 K CA -0.363 55.987 56.287 0.105 0.000 0.960 74 K CB -0.926 31.626 32.500 0.087 0.000 1.043 74 K HN 0.386 8.724 8.250 0.147 0.000 0.455 75 G N 5.282 114.141 108.800 0.098 0.000 2.138 75 G HA2 -0.370 3.638 3.960 0.080 0.000 0.193 75 G HA3 -0.370 3.642 3.960 0.087 0.000 0.193 75 G C -1.054 173.920 174.900 0.124 0.000 0.998 75 G CA -0.356 44.801 45.100 0.096 0.000 0.668 75 G HN 0.176 8.525 8.290 0.099 0.000 0.516 76 T N 2.084 116.735 114.554 0.162 0.000 2.901 76 T HA 0.057 4.535 4.350 0.213 0.000 0.301 76 T C 0.103 174.901 174.700 0.163 0.000 1.012 76 T CA 0.594 62.819 62.100 0.209 0.000 1.135 76 T CB 0.956 70.025 68.868 0.334 0.000 0.936 76 T HN -0.576 7.761 8.240 0.162 0.000 0.539 77 K N 3.812 124.311 120.400 0.166 0.000 2.589 77 K HA -0.058 4.319 4.320 0.095 0.000 0.192 77 K C 0.474 177.146 176.600 0.119 0.000 1.029 77 K CA 0.258 56.620 56.287 0.125 0.000 1.031 77 K CB -0.519 32.048 32.500 0.112 0.000 0.821 77 K HN 0.236 8.606 8.250 0.200 0.000 0.502 78 M N 2.817 122.508 119.600 0.152 0.000 2.685 78 M HA -0.103 4.424 4.480 0.078 0.000 0.316 78 M C -1.174 175.178 176.300 0.086 0.000 1.523 78 M CA -0.215 55.156 55.300 0.119 0.000 1.472 78 M CB -0.350 32.361 32.600 0.186 0.000 1.525 78 M HN -0.693 7.619 8.290 0.199 0.097 0.471 79 A N 9.139 132.003 122.820 0.072 0.000 3.026 79 A HA 0.022 4.364 4.320 0.037 0.000 0.272 79 A C -1.777 175.870 177.584 0.105 0.000 1.782 79 A CA -0.151 51.921 52.037 0.059 0.000 1.451 79 A CB -1.711 17.310 19.000 0.036 0.000 1.081 79 A HN 0.178 8.363 8.150 0.059 0.000 0.611 80 F N 3.201 123.106 119.950 -0.075 0.000 2.547 80 F HA 0.203 4.686 4.527 -0.072 0.000 0.316 80 F C -1.149 174.590 175.800 -0.103 0.000 1.121 80 F CA -0.825 57.121 58.000 -0.090 0.000 0.911 80 F CB 3.600 42.536 39.000 -0.106 0.000 1.179 80 F HN -0.389 7.906 8.300 0.117 0.075 0.443 81 A N 5.184 127.586 122.820 -0.697 0.000 1.855 81 A HA -0.147 3.994 4.320 -0.298 0.000 0.215 81 A C -0.564 176.712 177.584 -0.514 0.000 1.191 81 A CA 1.648 53.379 52.037 -0.510 0.000 0.613 81 A CB 0.090 18.842 19.000 -0.414 0.000 0.829 81 A HN 0.549 8.244 8.150 -0.757 0.000 0.442 82 G N -6.229 102.084 108.800 -0.812 0.000 2.337 82 G HA2 -0.034 4.011 3.960 -0.066 0.000 0.310 82 G HA3 -0.034 3.983 3.960 -0.182 -0.166 0.310 82 G C -1.655 173.157 174.900 -0.147 0.000 1.534 82 G CA -0.500 44.418 45.100 -0.304 0.000 0.982 82 G HN -0.787 6.573 8.290 -1.549 0.000 0.672 83 L N 1.753 123.025 121.223 0.081 0.000 2.287 83 L HA 0.552 4.926 4.340 0.056 0.000 0.280 83 L C -0.783 176.109 176.870 0.036 0.000 1.055 83 L CA -3.202 51.689 54.840 0.084 0.000 0.863 83 L CB 0.738 42.885 42.059 0.147 0.000 1.245 83 L HN 0.724 8.934 8.230 0.155 0.113 0.432 84 P HA -0.099 4.326 4.420 0.007 0.000 0.220 84 P C 0.018 177.327 177.300 0.016 0.000 1.152 84 P CA 0.903 64.006 63.100 0.005 0.000 0.812 84 P CB 0.134 31.828 31.700 -0.011 0.000 0.792 85 K N -1.384 119.027 120.400 0.018 0.000 2.322 85 K HA 0.051 4.382 4.320 0.017 0.000 0.283 85 K C 0.902 177.520 176.600 0.029 0.000 1.042 85 K CA -0.785 55.514 56.287 0.020 0.000 0.958 85 K CB -0.148 32.363 32.500 0.017 0.000 0.984 85 K HN -0.424 7.836 8.250 0.016 0.000 0.473 86 I N 6.597 127.184 120.570 0.028 0.000 2.208 86 I HA -0.489 3.704 4.170 0.039 0.000 0.245 86 I C 1.367 177.503 176.117 0.033 0.000 1.097 86 I CA 3.538 64.857 61.300 0.033 0.000 1.363 86 I CB 0.516 38.534 38.000 0.030 0.000 1.051 86 I HN 0.704 8.929 8.210 0.024 0.000 0.413 87 E N -1.267 118.949 120.200 0.027 0.000 2.070 87 E HA -0.417 3.949 4.350 0.026 0.000 0.197 87 E C 1.939 178.556 176.600 0.029 0.000 1.004 87 E CA 3.127 59.542 56.400 0.025 0.000 0.805 87 E CB -1.163 28.548 29.700 0.019 0.000 0.744 87 E HN 0.350 8.724 8.360 0.023 0.000 0.451 88 D N 0.306 120.725 120.400 0.031 0.000 2.104 88 D HA -0.348 4.310 4.640 0.031 0.000 0.194 88 D C 2.381 178.710 176.300 0.047 0.000 0.994 88 D CA 4.384 58.406 54.000 0.037 0.000 0.830 88 D CB -0.405 40.420 40.800 0.041 0.000 0.959 88 D HN -0.262 8.125 8.370 0.029 0.000 0.452 89 R N -0.949 119.582 120.500 0.051 0.000 2.070 89 R HA -0.474 3.898 4.340 0.054 0.000 0.233 89 R C 2.278 178.610 176.300 0.054 0.000 1.137 89 R CA 3.450 59.583 56.100 0.055 0.000 0.945 89 R CB -0.224 30.112 30.300 0.059 0.000 0.845 89 R HN -0.757 7.542 8.270 0.047 0.000 0.430 90 A N -0.927 121.923 122.820 0.049 0.000 1.877 90 A HA -0.307 4.042 4.320 0.048 0.000 0.216 90 A C 2.155 179.769 177.584 0.049 0.000 1.186 90 A CA 3.222 55.287 52.037 0.046 0.000 0.620 90 A CB -0.878 18.145 19.000 0.039 0.000 0.822 90 A HN 0.667 8.738 8.150 0.045 0.106 0.443 91 N N -0.954 117.774 118.700 0.046 0.000 2.043 91 N HA -0.324 4.589 4.740 0.049 -0.144 0.193 91 N C 2.172 177.731 175.510 0.083 0.000 1.037 91 N CA 2.726 55.806 53.050 0.050 0.000 0.851 91 N CB -0.565 37.940 38.487 0.030 0.000 1.027 91 N HN -0.035 8.369 8.380 0.040 0.000 0.422 92 L N 1.128 122.405 121.223 0.090 0.000 2.013 92 L HA -0.276 4.190 4.340 0.211 0.000 0.212 92 L C 1.584 178.534 176.870 0.133 0.000 1.073 92 L CA 3.200 58.126 54.840 0.143 0.000 0.753 92 L CB -0.221 41.902 42.059 0.107 0.000 0.890 92 L HN -0.475 7.796 8.230 0.067 0.000 0.432 93 I N -1.637 118.981 120.570 0.080 0.000 2.208 93 I HA -0.666 3.526 4.170 0.037 0.000 0.245 93 I C 1.617 177.761 176.117 0.046 0.000 1.097 93 I CA 4.391 65.723 61.300 0.052 0.000 1.363 93 I CB -0.655 37.374 38.000 0.048 0.000 1.051 93 I HN 0.221 8.474 8.210 0.072 0.000 0.413 94 A N 0.649 123.505 122.820 0.060 0.000 1.908 94 A HA -0.299 4.185 4.320 0.035 -0.144 0.218 94 A C 1.979 179.611 177.584 0.081 0.000 1.181 94 A CA 2.886 54.958 52.037 0.059 0.000 0.627 94 A CB -0.778 18.258 19.000 0.060 0.000 0.818 94 A HN 0.044 8.234 8.150 0.066 0.000 0.445 95 Y N -0.251 120.034 120.300 -0.026 0.000 2.181 95 Y HA -0.373 4.142 4.550 -0.059 0.000 0.288 95 Y C 1.660 177.502 175.900 -0.097 0.000 1.146 95 Y CA 2.877 60.942 58.100 -0.058 0.000 1.164 95 Y CB 0.045 38.476 38.460 -0.049 0.000 0.982 95 Y HN -0.410 7.994 8.280 0.206 0.000 0.515 96 L N -2.748 118.376 121.223 -0.165 0.000 2.191 96 L HA -0.420 3.688 4.340 -0.386 0.000 0.212 96 L C 2.036 178.810 176.870 -0.160 0.000 1.103 96 L CA 2.730 57.435 54.840 -0.224 0.000 0.769 96 L CB -0.553 41.442 42.059 -0.107 0.000 0.908 96 L HN 0.274 8.517 8.230 0.023 0.000 0.438 97 E N -1.495 118.650 120.200 -0.091 0.000 2.072 97 E HA -0.313 4.139 4.350 -0.063 -0.140 0.191 97 E C 2.671 179.216 176.600 -0.092 0.000 0.985 97 E CA 2.145 58.504 56.400 -0.068 0.000 0.801 97 E CB -0.096 29.589 29.700 -0.025 0.000 0.750 97 E HN -0.161 8.166 8.360 -0.054 0.000 0.452 98 G N -1.330 107.407 108.800 -0.105 0.000 2.491 98 G HA2 -0.303 3.617 3.960 -0.067 0.000 0.218 98 G HA3 -0.303 3.601 3.960 -0.093 0.000 0.218 98 G C 0.821 175.608 174.900 -0.188 0.000 1.180 98 G CA 1.113 46.143 45.100 -0.117 0.000 0.774 98 G HN -0.092 8.042 8.290 -0.082 0.107 0.562 99 Q N 3.358 122.951 119.800 -0.345 0.000 2.664 99 Q HA 0.044 4.248 4.340 -0.227 0.000 0.223 99 Q C -0.978 174.888 176.000 -0.225 0.000 1.298 99 Q CA -1.184 54.427 55.803 -0.320 0.000 0.965 99 Q CB -1.914 26.525 28.738 -0.498 0.000 1.510 99 Q HN 0.009 8.001 8.270 -0.463 0.000 0.567 100 Q N 0.000 119.716 119.800 -0.140 0.000 2.315 100 Q HA 0.000 4.384 4.340 -0.088 -0.097 0.214 100 Q CA 0.000 55.750 55.803 -0.089 0.000 1.022 100 Q CB 0.000 28.702 28.738 -0.060 0.000 1.108 100 Q HN 0.000 8.143 8.270 -0.128 0.050 0.481