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 1ul7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRFT WSMKTTSSMD PSDMMREIRK VLGANNCDYE QRERFLLFCV DATA SEQUENCE HGDGHAENLV QWEMEVCKLP RLSLNGVRFK RISGTSIAFK NIASKIANEL DATA SEQUENCE KL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N 0.539 116.238 115.700 -0.001 0.000 2.550 2 S HA 0.302 4.771 4.470 -0.002 0.000 0.270 2 S C -1.526 173.073 174.600 -0.001 0.000 1.145 2 S CA -0.210 57.989 58.200 -0.001 0.000 0.852 2 S CB 1.705 64.903 63.200 -0.002 0.000 1.119 2 S HN -0.037 8.272 8.310 -0.001 0.000 0.465 3 S N 3.042 118.742 115.700 -0.001 0.000 2.452 3 S HA 0.229 4.699 4.470 0.000 0.000 0.284 3 S C -0.787 173.812 174.600 -0.000 0.000 1.171 3 S CA -0.205 57.995 58.200 -0.000 0.000 1.064 3 S CB 0.515 63.714 63.200 -0.001 0.000 0.967 3 S HN 0.223 8.532 8.310 -0.001 0.000 0.484 4 G N 3.025 111.826 108.800 0.001 0.000 3.410 4 G HA2 0.134 4.094 3.960 0.000 0.000 0.189 4 G HA3 0.134 4.094 3.960 0.002 0.000 0.189 4 G C -1.067 173.835 174.900 0.002 0.000 1.404 4 G CA 0.005 45.106 45.100 0.001 0.000 0.898 4 G HN 0.130 8.421 8.290 0.001 0.000 0.650 5 S N -0.258 115.445 115.700 0.004 0.000 3.614 5 S HA -0.158 4.317 4.470 0.008 0.000 0.360 5 S C -1.275 173.329 174.600 0.006 0.000 1.023 5 S CA 0.267 58.471 58.200 0.006 0.000 1.114 5 S CB -0.249 62.955 63.200 0.006 0.000 0.907 5 S HN -0.161 8.152 8.310 0.005 0.000 0.470 6 S N 0.127 115.830 115.700 0.005 0.000 2.498 6 S HA 0.220 4.691 4.470 0.002 0.000 0.317 6 S C -0.512 174.091 174.600 0.005 0.000 1.090 6 S CA -0.210 57.991 58.200 0.002 0.000 1.089 6 S CB 0.776 63.974 63.200 -0.002 0.000 0.997 6 S HN -0.329 7.976 8.310 0.005 0.007 0.470 7 G N 4.217 113.020 108.800 0.006 0.000 2.078 7 G HA2 -0.007 3.957 3.960 0.006 0.000 0.297 7 G HA3 -0.007 3.966 3.960 0.021 0.000 0.297 7 G C -1.385 173.523 174.900 0.014 0.000 1.370 7 G CA 0.339 45.446 45.100 0.012 0.000 1.222 7 G HN 0.092 8.385 8.290 0.005 0.000 0.586 8 R N 2.298 122.793 120.500 -0.009 0.000 2.854 8 R HA 0.350 4.718 4.340 0.047 0.000 0.271 8 R C -0.790 175.485 176.300 -0.042 0.000 0.996 8 R CA -1.406 54.685 56.100 -0.015 0.000 0.961 8 R CB 2.381 32.632 30.300 -0.082 0.000 1.182 8 R HN 0.173 8.428 8.270 -0.026 0.000 0.479 9 F N 0.049 119.956 119.950 -0.071 0.000 2.578 9 F HA 0.092 4.547 4.527 -0.121 0.000 0.381 9 F C -0.681 175.030 175.800 -0.148 0.000 1.069 9 F CA 0.508 58.431 58.000 -0.128 0.000 1.231 9 F CB 0.328 39.229 39.000 -0.166 0.000 1.086 9 F HN -0.080 8.382 8.300 0.269 0.000 0.564 10 T N 5.918 120.328 114.554 -0.240 0.000 3.486 10 T HA -0.025 4.101 4.350 -0.374 0.000 0.375 10 T C -1.534 173.144 174.700 -0.037 0.000 1.459 10 T CA -0.580 61.362 62.100 -0.263 0.000 1.151 10 T CB 0.906 69.628 68.868 -0.243 0.000 1.336 10 T HN -0.014 8.175 8.240 -0.086 0.000 0.477 11 W N 5.598 126.950 121.300 0.086 0.000 2.304 11 W HA 0.165 4.925 4.660 0.166 0.000 0.313 11 W C -0.028 176.539 176.519 0.080 0.000 1.323 11 W CA -0.727 56.692 57.345 0.123 0.000 1.223 11 W CB 0.482 30.026 29.460 0.140 0.000 1.237 11 W HN 0.266 8.515 8.180 0.115 0.000 0.535 12 S N 3.685 119.580 115.700 0.325 0.000 2.572 12 S HA 0.240 4.802 4.470 0.154 0.000 0.274 12 S C -0.728 173.944 174.600 0.120 0.000 1.150 12 S CA -0.088 58.215 58.200 0.172 0.000 0.944 12 S CB 1.650 64.913 63.200 0.106 0.000 1.071 12 S HN 0.101 8.647 8.310 0.394 0.000 0.479 13 M N 1.118 120.758 119.600 0.067 0.000 3.147 13 M HA 0.260 4.726 4.480 -0.024 0.000 0.276 13 M C -1.729 174.568 176.300 -0.005 0.000 1.211 13 M CA 0.513 55.817 55.300 0.006 0.000 0.820 13 M CB 0.826 33.422 32.600 -0.007 0.000 1.621 13 M HN -0.298 8.034 8.290 0.070 0.000 0.507 14 K N -3.085 117.296 120.400 -0.031 0.000 2.564 14 K HA 0.258 4.571 4.320 -0.012 0.000 0.201 14 K C -0.932 175.651 176.600 -0.028 0.000 1.086 14 K CA -0.597 55.675 56.287 -0.025 0.000 1.062 14 K CB 0.255 32.736 32.500 -0.031 0.000 0.849 14 K HN 0.180 8.395 8.250 -0.058 0.000 0.529 15 T N 5.735 120.271 114.554 -0.030 0.000 2.761 15 T HA 0.104 4.437 4.350 -0.027 0.000 0.296 15 T C -0.916 173.781 174.700 -0.005 0.000 0.934 15 T CA 1.082 63.169 62.100 -0.021 0.000 1.091 15 T CB 0.629 69.485 68.868 -0.020 0.000 0.896 15 T HN -0.488 7.733 8.240 -0.032 0.000 0.515 16 T N 3.128 117.678 114.554 -0.007 0.000 2.841 16 T HA 0.330 4.677 4.350 -0.004 0.000 0.285 16 T C -0.883 173.815 174.700 -0.004 0.000 0.991 16 T CA -1.511 60.585 62.100 -0.005 0.000 0.966 16 T CB 2.109 70.972 68.868 -0.008 0.000 0.962 16 T HN 0.166 8.400 8.240 -0.010 0.000 0.438 17 S N 4.813 120.511 115.700 -0.004 0.000 2.498 17 S HA 0.434 4.903 4.470 -0.002 0.000 0.317 17 S C 0.349 174.944 174.600 -0.008 0.000 1.090 17 S CA -1.325 56.873 58.200 -0.003 0.000 1.089 17 S CB 2.225 65.427 63.200 0.002 0.000 0.997 17 S HN -0.164 8.143 8.310 -0.006 0.000 0.470 18 S N 4.662 120.358 115.700 -0.007 0.000 2.461 18 S HA -0.138 4.326 4.470 -0.011 0.000 0.228 18 S C 0.794 175.389 174.600 -0.008 0.000 1.005 18 S CA 1.020 59.215 58.200 -0.009 0.000 0.942 18 S CB 0.290 63.486 63.200 -0.007 0.000 0.776 18 S HN 0.454 8.761 8.310 -0.005 0.000 0.514 19 M N 2.087 121.684 119.600 -0.005 0.000 2.240 19 M HA 0.011 4.489 4.480 -0.003 0.000 0.333 19 M C -1.122 175.175 176.300 -0.006 0.000 1.110 19 M CA 0.128 55.426 55.300 -0.003 0.000 1.173 19 M CB 1.003 33.604 32.600 0.002 0.000 1.458 19 M HN -0.696 7.556 8.290 -0.004 0.035 0.458 20 D N 3.898 124.296 120.400 -0.004 0.000 2.478 20 D HA -0.021 4.607 4.640 -0.020 0.000 0.234 20 D C 0.018 176.315 176.300 -0.004 0.000 1.154 20 D CA -0.017 53.979 54.000 -0.007 0.000 0.874 20 D CB -0.528 40.274 40.800 0.004 0.000 1.198 20 D HN 0.217 8.586 8.370 -0.000 0.000 0.455 21 P HA -0.128 4.279 4.420 -0.022 0.000 0.223 21 P C 0.894 178.242 177.300 0.081 0.000 1.151 21 P CA 1.626 64.705 63.100 -0.035 0.000 0.787 21 P CB 0.622 32.213 31.700 -0.181 0.000 0.788 22 S N -2.866 112.901 115.700 0.111 0.000 2.423 22 S HA -0.182 4.530 4.470 0.402 0.000 0.231 22 S C 1.312 175.982 174.600 0.116 0.000 1.014 22 S CA 2.761 61.082 58.200 0.203 0.000 0.965 22 S CB -0.437 62.853 63.200 0.149 0.000 0.785 22 S HN 0.118 8.418 8.310 0.052 0.041 0.495 23 D N 1.042 121.482 120.400 0.067 0.000 2.305 23 D HA 0.035 4.694 4.640 0.032 0.000 0.206 23 D C 1.263 177.582 176.300 0.032 0.000 0.974 23 D CA 2.584 56.607 54.000 0.038 0.000 0.871 23 D CB 0.224 41.037 40.800 0.023 0.000 0.947 23 D HN -0.670 7.598 8.370 0.056 0.136 0.516 24 M N 0.641 120.268 119.600 0.046 0.000 2.064 24 M HA -0.511 3.983 4.480 0.023 0.000 0.260 24 M C 1.511 177.829 176.300 0.030 0.000 1.073 24 M CA 4.803 60.125 55.300 0.037 0.000 1.124 24 M CB 0.160 32.784 32.600 0.040 0.000 1.326 24 M HN -0.844 7.332 8.290 0.058 0.150 0.410 25 M N -3.857 115.782 119.600 0.065 0.000 2.146 25 M HA -0.480 4.006 4.480 0.011 0.000 0.256 25 M C 2.152 178.427 176.300 -0.042 0.000 1.075 25 M CA 3.413 58.726 55.300 0.023 0.000 1.082 25 M CB -1.174 31.448 32.600 0.037 0.000 1.355 25 M HN -0.647 7.718 8.290 0.124 0.000 0.402 26 R N -1.389 119.095 120.500 -0.027 0.000 2.064 26 R HA -0.337 3.961 4.340 -0.071 0.000 0.228 26 R C 1.850 178.112 176.300 -0.064 0.000 1.144 26 R CA 3.467 59.538 56.100 -0.049 0.000 0.932 26 R CB -0.306 29.980 30.300 -0.024 0.000 0.833 26 R HN -0.252 7.994 8.270 0.004 0.026 0.429 27 E N -0.458 119.720 120.200 -0.035 0.000 2.070 27 E HA -0.313 4.016 4.350 -0.034 0.000 0.197 27 E C 2.328 178.898 176.600 -0.050 0.000 1.004 27 E CA 2.730 59.111 56.400 -0.032 0.000 0.805 27 E CB -0.623 29.072 29.700 -0.008 0.000 0.744 27 E HN -0.705 7.645 8.360 -0.017 0.000 0.451 28 I N -0.645 119.896 120.570 -0.048 0.000 2.091 28 I HA -0.685 3.480 4.170 -0.008 0.000 0.240 28 I C 1.934 177.962 176.117 -0.149 0.000 1.046 28 I CA 4.844 66.109 61.300 -0.058 0.000 1.306 28 I CB -0.241 37.724 38.000 -0.057 0.000 1.018 28 I HN 0.377 8.568 8.210 -0.032 0.000 0.404 29 R N -2.975 117.363 120.500 -0.270 0.000 2.127 29 R HA -0.392 3.480 4.340 -0.780 0.000 0.238 29 R C 2.308 178.376 176.300 -0.386 0.000 1.134 29 R CA 3.558 59.315 56.100 -0.572 0.000 0.975 29 R CB -0.513 29.384 30.300 -0.672 0.000 0.865 29 R HN -0.497 7.641 8.270 -0.220 0.000 0.447 30 K N -0.246 120.042 120.400 -0.188 0.000 2.025 30 K HA -0.287 3.986 4.320 -0.078 0.000 0.207 30 K C 2.225 178.798 176.600 -0.045 0.000 1.049 30 K CA 3.282 59.516 56.287 -0.088 0.000 0.933 30 K CB -0.283 32.187 32.500 -0.050 0.000 0.714 30 K HN -0.472 7.539 8.250 -0.161 0.141 0.438 31 V N -0.021 119.872 119.914 -0.035 0.000 2.295 31 V HA -0.405 3.722 4.120 0.012 0.000 0.246 31 V C 2.002 178.110 176.094 0.024 0.000 1.049 31 V CA 3.566 65.870 62.300 0.007 0.000 1.024 31 V CB -0.469 31.372 31.823 0.031 0.000 0.648 31 V HN -0.146 8.015 8.190 -0.048 0.000 0.447 32 L N -1.094 120.135 121.223 0.010 0.000 1.970 32 L HA -0.478 3.919 4.340 0.094 0.000 0.212 32 L C 2.320 179.261 176.870 0.119 0.000 1.071 32 L CA 3.397 58.278 54.840 0.068 0.000 0.751 32 L CB -0.828 41.261 42.059 0.050 0.000 0.889 32 L HN 0.015 8.220 8.230 -0.041 0.000 0.432 33 G N -3.436 105.449 108.800 0.143 0.000 2.499 33 G HA2 -0.354 3.804 3.960 0.330 0.000 0.221 33 G HA3 -0.354 3.758 3.960 0.253 0.000 0.221 33 G C 0.204 175.180 174.900 0.127 0.000 1.109 33 G CA 2.239 47.479 45.100 0.234 0.000 0.749 33 G HN -0.129 8.163 8.290 0.003 0.000 0.568 34 A N -0.350 122.516 122.820 0.077 0.000 1.930 34 A HA -0.065 4.292 4.320 0.062 0.000 0.215 34 A C 1.683 179.303 177.584 0.060 0.000 1.176 34 A CA 1.831 53.903 52.037 0.059 0.000 0.632 34 A CB -0.088 18.934 19.000 0.037 0.000 0.819 34 A HN -0.893 7.138 8.150 0.058 0.154 0.445 35 N N -0.661 118.066 118.700 0.046 0.000 2.623 35 N HA 0.002 4.768 4.740 0.044 0.000 0.263 35 N C -1.229 174.314 175.510 0.055 0.000 1.218 35 N CA -0.665 52.394 53.050 0.015 0.000 0.949 35 N CB -1.534 36.909 38.487 -0.073 0.000 1.270 35 N HN -0.351 7.964 8.380 0.045 0.092 0.507 36 N N -2.564 116.215 118.700 0.131 0.000 2.702 36 N HA -0.509 4.320 4.740 0.147 0.000 0.255 36 N C -1.570 174.110 175.510 0.282 0.000 0.983 36 N CA 1.601 54.768 53.050 0.194 0.000 0.768 36 N CB -1.552 37.070 38.487 0.224 0.000 0.918 36 N HN -0.252 8.081 8.380 0.106 0.110 0.540 37 C N -3.453 115.962 119.300 0.192 0.000 2.407 37 C HA 0.179 4.885 4.460 0.411 0.000 0.366 37 C C -1.382 173.705 174.990 0.161 0.000 1.213 37 C CA -0.597 58.553 59.018 0.220 0.000 2.011 37 C CB 3.777 31.581 27.740 0.107 0.000 2.306 37 C HN -0.541 7.773 8.230 0.148 0.005 0.527 38 D N 1.345 121.804 120.400 0.099 0.000 2.492 38 D HA 0.410 4.968 4.640 -0.136 0.000 0.248 38 D C -1.807 174.474 176.300 -0.032 0.000 1.101 38 D CA -0.589 53.392 54.000 -0.033 0.000 0.840 38 D CB 2.858 43.641 40.800 -0.028 0.000 1.209 38 D HN 0.391 8.724 8.370 0.110 0.103 0.524 39 Y N -0.576 119.699 120.300 -0.042 0.000 2.446 39 Y HA 0.883 5.618 4.550 -0.110 -0.251 0.338 39 Y C -0.937 174.953 175.900 -0.018 0.000 1.055 39 Y CA -2.918 55.143 58.100 -0.064 0.000 1.101 39 Y CB 2.490 40.903 38.460 -0.077 0.000 1.221 39 Y HN 0.196 8.011 8.280 -0.774 0.000 0.460 40 E N 1.604 121.881 120.200 0.128 0.000 2.256 40 E HA 0.219 4.575 4.350 0.010 0.000 0.268 40 E C -1.381 175.270 176.600 0.086 0.000 0.877 40 E CA -1.436 55.003 56.400 0.065 0.000 0.757 40 E CB 3.754 33.472 29.700 0.030 0.000 1.183 40 E HN -0.180 8.355 8.360 0.162 -0.078 0.418 41 Q N 6.013 125.845 119.800 0.053 0.000 2.359 41 Q HA -0.163 4.197 4.340 0.034 0.000 0.249 41 Q C -0.273 175.730 176.000 0.005 0.000 1.181 41 Q CA 0.596 56.415 55.803 0.027 0.000 0.897 41 Q CB -0.673 28.069 28.738 0.007 0.000 1.424 41 Q HN 0.543 8.836 8.270 0.038 0.000 0.478 42 R N 5.679 126.192 120.500 0.021 0.000 2.041 42 R HA 0.050 4.382 4.340 -0.013 0.000 0.221 42 R C 0.667 176.972 176.300 0.008 0.000 1.196 42 R CA 0.602 56.710 56.100 0.013 0.000 0.969 42 R CB 0.408 30.740 30.300 0.054 0.000 0.858 42 R HN 0.147 8.441 8.270 0.039 0.000 0.444 43 E N -1.998 118.215 120.200 0.022 0.000 2.446 43 E HA 0.247 4.606 4.350 0.015 0.000 0.251 43 E C 1.067 177.660 176.600 -0.012 0.000 1.087 43 E CA -1.633 54.781 56.400 0.022 0.000 0.937 43 E CB 1.227 30.962 29.700 0.059 0.000 1.254 43 E HN -0.606 7.774 8.360 0.034 0.000 0.479 44 R N 0.501 120.999 120.500 -0.003 0.000 2.096 44 R HA -0.164 4.085 4.340 -0.153 0.000 0.235 44 R C -0.107 176.020 176.300 -0.289 0.000 1.127 44 R CA 2.568 58.605 56.100 -0.105 0.000 0.968 44 R CB 0.168 30.469 30.300 0.001 0.000 0.861 44 R HN 0.585 8.879 8.270 0.040 0.000 0.440 45 F N -3.768 116.173 119.950 -0.015 0.000 2.790 45 F HA 0.187 4.696 4.527 -0.030 0.000 0.371 45 F C -2.368 173.407 175.800 -0.041 0.000 1.293 45 F CA -1.605 56.378 58.000 -0.029 0.000 1.205 45 F CB 1.018 39.998 39.000 -0.033 0.000 1.047 45 F HN -0.109 8.280 8.300 0.173 0.015 0.510 46 L N -0.843 120.422 121.223 0.071 0.000 2.371 46 L HA 0.590 5.094 4.340 0.020 -0.151 0.262 46 L C -2.358 174.520 176.870 0.014 0.000 1.006 46 L CA -1.606 53.257 54.840 0.038 0.000 0.818 46 L CB 4.228 46.323 42.059 0.060 0.000 1.354 46 L HN -0.815 7.334 8.230 0.025 0.096 0.415 47 L N 0.194 121.410 121.223 -0.012 0.000 2.464 47 L HA 0.539 5.120 4.340 0.051 -0.210 0.266 47 L C -1.622 175.232 176.870 -0.027 0.000 0.965 47 L CA -1.481 53.360 54.840 0.002 0.000 0.833 47 L CB 4.189 46.231 42.059 -0.029 0.000 1.296 47 L HN -0.287 7.916 8.230 -0.046 0.000 0.405 48 F N 4.661 124.540 119.950 -0.120 0.000 2.404 48 F HA 0.180 4.585 4.527 -0.203 0.000 0.359 48 F C -0.954 174.678 175.800 -0.280 0.000 1.134 48 F CA -0.437 57.456 58.000 -0.179 0.000 1.160 48 F CB 0.932 39.863 39.000 -0.114 0.000 1.186 48 F HN 0.595 8.900 8.300 0.193 0.111 0.526 49 C N 8.017 126.819 119.300 -0.830 0.000 2.435 49 C HA 0.208 4.456 4.460 -0.582 -0.138 0.375 49 C C -1.251 173.153 174.990 -0.977 0.000 1.281 49 C CA -0.511 57.862 59.018 -1.075 0.000 1.963 49 C CB -0.172 26.262 27.740 -2.177 0.000 2.490 49 C HN 0.577 8.192 8.230 -1.026 0.000 0.557 50 V N 4.846 124.497 119.914 -0.439 0.000 2.524 50 V HA 0.408 4.639 4.120 -0.073 -0.155 0.297 50 V C -2.055 174.145 176.094 0.177 0.000 1.035 50 V CA -0.638 61.616 62.300 -0.077 0.000 0.867 50 V CB 2.530 34.395 31.823 0.070 0.000 1.004 50 V HN 0.786 8.702 8.190 -0.306 0.090 0.426 51 H N 8.106 127.317 119.070 0.234 0.000 2.679 51 H HA 0.520 5.192 4.556 0.192 0.000 0.360 51 H C -1.433 174.026 175.328 0.218 0.000 1.105 51 H CA -1.927 54.287 56.048 0.277 0.000 1.196 51 H CB 4.716 34.750 29.762 0.453 0.000 1.636 51 H HN 0.757 9.315 8.280 0.463 0.000 0.531 52 G N 4.742 113.434 108.800 -0.180 0.000 4.637 52 G HA2 0.058 4.010 3.960 -0.013 0.000 0.308 52 G HA3 0.058 3.971 3.960 -0.077 0.000 0.308 52 G C -1.019 173.730 174.900 -0.252 0.000 1.377 52 G CA -1.352 43.669 45.100 -0.132 0.000 1.176 52 G HN 0.559 8.670 8.290 -0.298 0.000 0.601 53 D N 1.115 121.312 120.400 -0.337 0.000 2.127 53 D HA -0.260 4.211 4.640 -0.282 0.000 0.190 53 D C 0.902 177.171 176.300 -0.051 0.000 1.000 53 D CA 2.319 56.200 54.000 -0.198 0.000 0.839 53 D CB 0.122 40.912 40.800 -0.017 0.000 0.955 53 D HN -0.099 8.030 8.370 -0.302 0.060 0.446 54 G N -0.901 107.909 108.800 0.016 0.000 2.873 54 G HA2 -0.041 3.978 3.960 0.099 0.000 0.170 54 G HA3 -0.041 3.986 3.960 0.111 0.000 0.170 54 G C -0.821 174.147 174.900 0.113 0.000 1.608 54 G CA -0.625 44.529 45.100 0.091 0.000 1.084 54 G HN 0.049 8.354 8.290 0.024 0.000 0.563 55 H N 0.186 119.259 119.070 0.004 0.000 2.547 55 H HA 0.047 4.604 4.556 0.001 0.000 0.362 55 H C 1.207 176.542 175.328 0.011 0.000 1.181 55 H CA -0.797 55.255 56.048 0.006 0.000 1.376 55 H CB 2.299 32.068 29.762 0.011 0.000 1.488 55 H HN 0.111 8.566 8.280 0.290 0.000 0.583 56 A N 3.524 126.388 122.820 0.073 0.000 1.908 56 A HA -0.290 4.052 4.320 0.037 0.000 0.218 56 A C 1.327 178.959 177.584 0.081 0.000 1.181 56 A CA 2.781 54.850 52.037 0.053 0.000 0.627 56 A CB -0.141 18.873 19.000 0.023 0.000 0.818 56 A HN 0.557 8.710 8.150 0.004 0.000 0.445 57 E N -4.036 116.228 120.200 0.108 0.000 2.268 57 E HA -0.218 4.173 4.350 0.069 0.000 0.195 57 E C 0.298 176.948 176.600 0.083 0.000 0.995 57 E CA 1.228 57.679 56.400 0.085 0.000 0.836 57 E CB -0.157 29.591 29.700 0.079 0.000 0.763 57 E HN 0.485 8.923 8.360 0.145 0.010 0.491 58 N N -1.363 117.400 118.700 0.104 0.000 2.538 58 N HA 0.115 4.903 4.740 0.080 0.000 0.291 58 N C -1.178 174.395 175.510 0.104 0.000 1.323 58 N CA -0.596 52.510 53.050 0.093 0.000 0.934 58 N CB 0.642 39.179 38.487 0.084 0.000 1.255 58 N HN -0.464 7.819 8.380 0.138 0.180 0.509 59 L N 1.211 122.496 121.223 0.103 0.000 2.467 59 L HA -0.153 4.251 4.340 0.106 0.000 0.270 59 L C -1.761 175.205 176.870 0.159 0.000 1.205 59 L CA 0.937 55.848 54.840 0.118 0.000 0.828 59 L CB 1.044 43.168 42.059 0.109 0.000 1.101 59 L HN -0.800 7.413 8.230 0.095 0.074 0.479 60 V N 3.890 123.937 119.914 0.222 0.000 2.459 60 V HA 0.223 4.494 4.120 0.253 0.000 0.295 60 V C -1.844 174.492 176.094 0.403 0.000 1.029 60 V CA -1.259 61.230 62.300 0.315 0.000 0.874 60 V CB 2.205 34.245 31.823 0.362 0.000 0.985 60 V HN 0.406 8.729 8.190 0.222 0.000 0.438 61 Q N 6.242 126.231 119.800 0.315 0.000 2.290 61 Q HA 0.762 5.296 4.340 0.015 -0.185 0.269 61 Q C -1.397 174.635 176.000 0.052 0.000 1.016 61 Q CA -1.114 54.740 55.803 0.086 0.000 0.754 61 Q CB 3.161 31.901 28.738 0.002 0.000 1.247 61 Q HN 0.189 8.614 8.270 0.258 0.000 0.451 62 W N 1.920 123.044 121.300 -0.292 0.000 3.033 62 W HA 0.787 5.461 4.660 -0.271 -0.177 0.336 62 W C -2.247 174.070 176.519 -0.338 0.000 1.173 62 W CA -2.602 54.608 57.345 -0.224 0.000 1.185 62 W CB 3.217 32.755 29.460 0.130 0.000 1.425 62 W HN 0.644 8.541 8.180 -0.472 0.000 0.536 63 E N 0.490 120.587 120.200 -0.171 0.000 2.283 63 E HA 0.408 4.643 4.350 -0.424 -0.139 0.271 63 E C -0.899 175.558 176.600 -0.237 0.000 1.031 63 E CA -1.113 55.153 56.400 -0.225 0.000 0.868 63 E CB 3.138 32.855 29.700 0.028 0.000 1.094 63 E HN 0.253 8.653 8.360 0.068 0.000 0.401 64 M N 1.750 121.158 119.600 -0.320 0.000 1.980 64 M HA 0.560 4.866 4.480 -0.608 -0.191 0.282 64 M C -1.399 174.762 176.300 -0.231 0.000 0.878 64 M CA -0.949 54.093 55.300 -0.431 0.000 0.900 64 M CB 1.915 34.223 32.600 -0.487 0.000 1.577 64 M HN -0.039 8.098 8.290 -0.255 0.000 0.396 65 E N 3.937 124.006 120.200 -0.219 0.000 2.204 65 E HA 0.586 5.080 4.350 -0.058 -0.179 0.276 65 E C -1.651 174.856 176.600 -0.154 0.000 0.974 65 E CA -2.538 53.775 56.400 -0.145 0.000 0.815 65 E CB 3.024 32.626 29.700 -0.163 0.000 1.119 65 E HN -0.142 8.047 8.360 -0.284 0.000 0.393 66 V N 5.482 125.355 119.914 -0.068 0.000 2.294 66 V HA 0.104 4.163 4.120 -0.102 0.000 0.272 66 V C -0.500 175.491 176.094 -0.172 0.000 1.027 66 V CA -0.464 61.779 62.300 -0.094 0.000 0.823 66 V CB -0.311 31.495 31.823 -0.028 0.000 1.030 66 V HN -0.069 8.131 8.190 0.017 0.000 0.457 67 C N 8.918 128.115 119.300 -0.172 0.000 2.913 67 C HA 0.407 4.748 4.460 -0.198 0.000 0.322 67 C C -1.731 173.183 174.990 -0.127 0.000 1.292 67 C CA -2.042 56.877 59.018 -0.165 0.000 1.649 67 C CB 3.793 31.444 27.740 -0.148 0.000 2.139 67 C HN 0.352 8.483 8.230 -0.166 0.000 0.475 68 K N 2.016 122.354 120.400 -0.104 0.000 2.174 68 K HA 0.357 4.797 4.320 -0.073 -0.164 0.275 68 K C -0.731 175.843 176.600 -0.044 0.000 1.015 68 K CA -0.590 55.654 56.287 -0.072 0.000 0.933 68 K CB 0.433 32.894 32.500 -0.066 0.000 1.025 68 K HN 0.005 8.191 8.250 -0.106 0.000 0.463 69 L N 3.002 124.207 121.223 -0.030 0.000 2.397 69 L HA 0.187 4.525 4.340 -0.003 0.000 0.271 69 L C -0.146 176.723 176.870 -0.001 0.000 1.148 69 L CA -1.721 53.113 54.840 -0.009 0.000 0.825 69 L CB -0.772 41.284 42.059 -0.005 0.000 1.117 69 L HN 0.006 8.215 8.230 -0.034 0.000 0.456 70 P HA -0.115 4.311 4.420 0.010 0.000 0.214 70 P C 0.157 177.463 177.300 0.010 0.000 1.162 70 P CA 2.043 65.151 63.100 0.014 0.000 0.874 70 P CB 0.144 31.859 31.700 0.026 0.000 0.784 71 R N -1.314 119.193 120.500 0.011 0.000 2.062 71 R HA -0.024 4.320 4.340 0.007 0.000 0.229 71 R C 0.339 176.641 176.300 0.003 0.000 1.128 71 R CA 0.432 56.537 56.100 0.008 0.000 0.960 71 R CB -0.088 30.218 30.300 0.010 0.000 0.855 71 R HN 0.024 8.304 8.270 0.016 0.000 0.432 72 L N -0.272 120.952 121.223 0.002 0.000 2.454 72 L HA 0.192 4.530 4.340 -0.003 0.000 0.256 72 L C -0.702 176.163 176.870 -0.008 0.000 1.136 72 L CA 0.376 55.215 54.840 -0.003 0.000 0.804 72 L CB 1.398 43.455 42.059 -0.004 0.000 1.181 72 L HN -0.268 7.965 8.230 0.004 0.000 0.469 73 S N -0.989 114.705 115.700 -0.010 0.000 2.438 73 S HA 0.135 4.595 4.470 -0.016 0.000 0.227 73 S C -0.972 173.617 174.600 -0.019 0.000 1.265 73 S CA -0.261 57.931 58.200 -0.014 0.000 1.265 73 S CB 0.320 63.514 63.200 -0.012 0.000 0.987 73 S HN 0.025 8.330 8.310 -0.009 0.000 0.502 74 L N -1.277 119.933 121.223 -0.022 0.000 2.397 74 L HA 0.207 4.530 4.340 -0.028 0.000 0.251 74 L C -1.999 174.849 176.870 -0.036 0.000 1.064 74 L CA -1.021 53.803 54.840 -0.026 0.000 0.859 74 L CB 3.666 45.714 42.059 -0.019 0.000 1.468 74 L HN -0.767 7.387 8.230 -0.020 0.064 0.411 75 N N -0.637 118.039 118.700 -0.041 0.000 2.414 75 N HA 0.330 5.176 4.740 -0.070 -0.148 0.256 75 N C -0.324 175.163 175.510 -0.038 0.000 1.029 75 N CA -0.127 52.890 53.050 -0.056 0.000 0.948 75 N CB 0.460 38.905 38.487 -0.070 0.000 1.102 75 N HN 0.033 8.392 8.380 -0.035 0.000 0.496 76 G N 1.494 110.268 108.800 -0.044 0.000 2.415 76 G HA2 0.408 4.366 3.960 -0.002 0.000 0.327 76 G HA3 0.408 4.356 3.960 -0.019 0.000 0.327 76 G C -2.326 172.557 174.900 -0.029 0.000 1.182 76 G CA -1.135 43.952 45.100 -0.022 0.000 0.924 76 G HN 0.385 8.639 8.290 -0.061 0.000 0.470 77 V N 3.299 123.239 119.914 0.043 0.000 2.389 77 V HA 0.231 4.522 4.120 -0.026 -0.186 0.264 77 V C 0.158 176.353 176.094 0.168 0.000 1.049 77 V CA -0.808 61.547 62.300 0.091 0.000 0.932 77 V CB -0.383 31.592 31.823 0.253 0.000 1.011 77 V HN 0.271 8.503 8.190 0.070 0.000 0.475 78 R N 6.248 126.669 120.500 -0.132 0.000 2.357 78 R HA 0.260 4.577 4.340 -0.038 0.000 0.296 78 R C -1.379 174.900 176.300 -0.034 0.000 1.052 78 R CA -1.138 54.757 56.100 -0.342 0.000 0.988 78 R CB 1.114 30.542 30.300 -1.453 0.000 1.025 78 R HN -0.026 8.084 8.270 -0.267 0.000 0.469 79 F N 1.565 121.612 119.950 0.161 0.000 2.426 79 F HA 0.725 5.801 4.527 0.456 -0.275 0.348 79 F C 0.268 176.554 175.800 0.809 0.000 1.124 79 F CA -2.287 56.020 58.000 0.511 0.000 1.008 79 F CB 1.756 41.059 39.000 0.505 0.000 1.139 79 F HN 0.219 8.934 8.300 0.693 0.000 0.452 80 K N 4.947 125.817 120.400 0.784 0.000 2.339 80 K HA 0.227 4.751 4.320 0.339 0.000 0.264 80 K C -1.243 175.379 176.600 0.036 0.000 0.986 80 K CA -2.232 54.318 56.287 0.438 0.000 0.866 80 K CB 2.225 34.988 32.500 0.440 0.000 1.103 80 K HN -0.181 8.410 8.250 0.570 0.000 0.441 81 R N 8.489 128.771 120.500 -0.364 0.000 2.399 81 R HA -0.190 3.687 4.340 -0.770 0.000 0.324 81 R C -0.523 175.625 176.300 -0.253 0.000 1.030 81 R CA 1.175 56.857 56.100 -0.697 0.000 0.984 81 R CB -0.469 29.148 30.300 -1.139 0.000 0.961 81 R HN 0.700 8.784 8.270 -0.310 0.000 0.433 82 I N 7.621 128.114 120.570 -0.130 0.000 2.368 82 I HA -0.031 4.136 4.170 -0.006 0.000 0.238 82 I C 0.671 176.794 176.117 0.010 0.000 1.076 82 I CA 0.361 61.653 61.300 -0.014 0.000 1.397 82 I CB 0.166 38.202 38.000 0.059 0.000 1.141 82 I HN 0.898 9.035 8.210 -0.121 0.000 0.430 83 S N -1.649 114.073 115.700 0.037 0.000 2.745 83 S HA 0.230 4.725 4.470 0.042 0.000 0.306 83 S C -0.980 173.661 174.600 0.069 0.000 1.137 83 S CA -0.837 57.400 58.200 0.060 0.000 0.900 83 S CB 1.970 65.228 63.200 0.098 0.000 1.176 83 S HN -0.626 7.710 8.310 0.044 0.000 0.520 84 G N -0.625 108.222 108.800 0.079 0.000 2.757 84 G HA2 -0.306 3.705 3.960 0.086 0.000 0.686 84 G HA3 -0.306 3.730 3.960 0.127 0.000 0.686 84 G C -1.273 173.682 174.900 0.091 0.000 1.452 84 G CA -0.345 44.813 45.100 0.096 0.000 0.922 84 G HN 0.141 8.473 8.290 0.071 0.000 0.588 85 T N -0.186 114.424 114.554 0.092 0.000 2.667 85 T HA 0.022 4.417 4.350 0.075 0.000 0.305 85 T C 1.454 176.240 174.700 0.144 0.000 1.022 85 T CA -1.517 60.638 62.100 0.091 0.000 0.995 85 T CB 0.604 69.513 68.868 0.067 0.000 1.026 85 T HN -0.183 8.109 8.240 0.085 0.000 0.527 86 S N 2.317 118.099 115.700 0.138 0.000 2.348 86 S HA -0.309 4.356 4.470 0.326 0.000 0.221 86 S C 1.985 176.668 174.600 0.139 0.000 1.033 86 S CA 3.419 61.735 58.200 0.192 0.000 1.010 86 S CB -0.367 62.911 63.200 0.130 0.000 0.891 86 S HN 0.402 8.772 8.310 0.100 0.000 0.442 87 I N 2.040 122.654 120.570 0.073 0.000 2.065 87 I HA -0.547 3.624 4.170 0.001 0.000 0.236 87 I C 1.415 177.550 176.117 0.029 0.000 1.028 87 I CA 3.460 64.778 61.300 0.030 0.000 1.299 87 I CB -0.648 37.366 38.000 0.024 0.000 1.015 87 I HN -0.059 8.193 8.210 0.068 0.000 0.396 88 A N -1.479 121.382 122.820 0.068 0.000 1.873 88 A HA -0.432 3.917 4.320 0.048 0.000 0.218 88 A C 1.547 179.190 177.584 0.099 0.000 1.193 88 A CA 2.922 55.007 52.037 0.081 0.000 0.629 88 A CB -0.744 18.321 19.000 0.109 0.000 0.826 88 A HN -0.417 7.778 8.150 0.075 0.000 0.447 89 F N -0.195 119.752 119.950 -0.005 0.000 2.027 89 F HA -0.504 4.000 4.527 -0.039 0.000 0.297 89 F C 1.800 177.528 175.800 -0.120 0.000 1.129 89 F CA 2.157 60.134 58.000 -0.038 0.000 1.195 89 F CB -0.530 38.480 39.000 0.017 0.000 0.960 89 F HN -0.497 7.973 8.300 0.283 0.000 0.485 90 K N -1.891 118.196 120.400 -0.523 0.000 2.218 90 K HA -0.521 3.191 4.320 -1.013 0.000 0.205 90 K C 2.644 179.006 176.600 -0.397 0.000 1.046 90 K CA 3.241 59.153 56.287 -0.625 0.000 0.933 90 K CB -0.578 31.718 32.500 -0.339 0.000 0.728 90 K HN 0.283 8.429 8.250 -0.172 0.000 0.454 91 N N -0.183 118.377 118.700 -0.233 0.000 2.006 91 N HA -0.262 4.398 4.740 -0.135 0.000 0.196 91 N C 2.560 177.955 175.510 -0.192 0.000 1.057 91 N CA 3.082 56.042 53.050 -0.151 0.000 0.853 91 N CB -0.183 38.270 38.487 -0.057 0.000 1.051 91 N HN -0.358 7.764 8.380 -0.166 0.159 0.423 92 I N 0.777 121.221 120.570 -0.209 0.000 2.394 92 I HA -0.294 3.794 4.170 -0.136 0.000 0.251 92 I C 1.535 177.385 176.117 -0.445 0.000 1.136 92 I CA 1.943 63.084 61.300 -0.266 0.000 1.425 92 I CB -0.194 37.631 38.000 -0.291 0.000 1.079 92 I HN -0.640 7.472 8.210 -0.162 0.000 0.425 93 A N 0.113 122.566 122.820 -0.610 0.000 1.948 93 A HA -0.418 3.494 4.320 -0.680 0.000 0.220 93 A C 1.725 179.018 177.584 -0.485 0.000 1.177 93 A CA 3.335 54.968 52.037 -0.673 0.000 0.636 93 A CB -1.284 17.143 19.000 -0.955 0.000 0.815 93 A HN 0.184 7.951 8.150 -0.610 0.018 0.449 94 S N -5.204 110.272 115.700 -0.374 0.000 2.481 94 S HA -0.217 4.084 4.470 -0.282 0.000 0.231 94 S C 1.128 175.615 174.600 -0.189 0.000 0.996 94 S CA 2.318 60.360 58.200 -0.263 0.000 0.942 94 S CB -0.094 62.984 63.200 -0.204 0.000 0.768 94 S HN -0.492 7.576 8.310 -0.376 0.017 0.520 95 K N -0.474 119.820 120.400 -0.176 0.000 2.098 95 K HA -0.066 4.206 4.320 -0.081 0.000 0.203 95 K C 1.688 178.248 176.600 -0.066 0.000 1.051 95 K CA 1.765 57.992 56.287 -0.100 0.000 0.957 95 K CB 0.089 32.543 32.500 -0.077 0.000 0.738 95 K HN -0.235 7.676 8.250 -0.226 0.203 0.447 96 I N -0.248 120.285 120.570 -0.061 0.000 2.141 96 I HA -0.277 3.950 4.170 0.094 0.000 0.236 96 I C 1.871 177.981 176.117 -0.011 0.000 1.071 96 I CA 1.319 62.658 61.300 0.065 0.000 1.345 96 I CB -1.751 36.448 38.000 0.333 0.000 1.066 96 I HN -0.398 7.731 8.210 -0.134 0.000 0.406 97 A N -1.305 121.394 122.820 -0.203 0.000 2.067 97 A HA -0.426 3.762 4.320 -0.219 0.000 0.224 97 A C 0.411 177.920 177.584 -0.124 0.000 1.172 97 A CA 3.136 55.021 52.037 -0.255 0.000 0.662 97 A CB -0.500 18.248 19.000 -0.419 0.000 0.814 97 A HN -0.253 7.693 8.150 -0.341 0.000 0.468 98 N N -4.849 113.790 118.700 -0.101 0.000 2.413 98 N HA -0.118 4.583 4.740 -0.065 0.000 0.193 98 N C 1.495 176.986 175.510 -0.030 0.000 1.043 98 N CA 1.804 54.815 53.050 -0.066 0.000 0.910 98 N CB 0.649 39.093 38.487 -0.072 0.000 1.111 98 N HN -0.549 7.708 8.380 -0.116 0.054 0.452 99 E N -0.924 119.264 120.200 -0.020 0.000 2.136 99 E HA -0.348 3.999 4.350 -0.005 0.000 0.202 99 E C 1.255 177.862 176.600 0.013 0.000 1.019 99 E CA 1.768 58.167 56.400 0.000 0.000 0.819 99 E CB 0.209 29.916 29.700 0.011 0.000 0.739 99 E HN -0.212 8.025 8.360 -0.032 0.104 0.458 100 L N 0.036 121.277 121.223 0.029 0.000 2.937 100 L HA -0.258 4.111 4.340 0.048 0.000 0.294 100 L C -0.060 176.822 176.870 0.020 0.000 1.059 100 L CA 0.571 55.436 54.840 0.041 0.000 1.117 100 L CB -1.199 40.902 42.059 0.070 0.000 1.526 100 L HN 0.062 8.193 8.230 0.033 0.119 0.437 101 K N 4.858 125.267 120.400 0.015 0.000 2.199 101 K HA -0.127 4.195 4.320 0.004 0.000 0.226 101 K C -0.993 175.612 176.600 0.008 0.000 1.237 101 K CA 0.453 56.745 56.287 0.007 0.000 1.170 101 K CB -1.258 31.245 32.500 0.005 0.000 1.418 101 K HN 0.030 8.290 8.250 0.017 0.000 0.255 102 L N 0.000 121.228 121.223 0.009 0.000 2.949 102 L HA 0.000 4.344 4.340 0.007 0.000 0.249 102 L CA 0.000 54.845 54.840 0.008 0.000 0.813 102 L CB 0.000 42.068 42.059 0.015 0.000 0.961 102 L HN 0.000 8.194 8.230 0.008 0.040 0.502