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 2hsy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVTQLKSASE YDSALASGDK LVVVDFFATW CGPCKMIAPM IEKFAEQYSD DATA SEQUENCE AAFYKLDVDE VSDVAQKAEV SSMPTLIFYK GGKEVTRVVG ANPAAIKQAI DATA SEQUENCE ASNV 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 4.435 4.480 -0.075 0.000 0.227 1 M C 0.000 176.252 176.300 -0.080 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 1 M CB 0.000 32.640 32.600 0.066 0.000 1.302 2 V N 2.247 122.097 119.914 -0.106 0.000 2.459 2 V HA 0.225 4.358 4.120 0.021 0.000 0.295 2 V C -0.792 175.351 176.094 0.082 0.000 1.029 2 V CA -0.948 61.323 62.300 -0.049 0.000 0.874 2 V CB 1.381 33.119 31.823 -0.142 0.000 0.985 2 V HN 0.193 8.329 8.190 -0.090 0.000 0.438 3 T N 5.200 119.868 114.554 0.190 0.000 2.940 3 T HA 0.295 4.704 4.350 0.098 0.000 0.288 3 T C -1.356 173.409 174.700 0.108 0.000 1.033 3 T CA -1.840 60.352 62.100 0.154 0.000 1.033 3 T CB 2.008 71.010 68.868 0.223 0.000 1.079 3 T HN 0.354 8.771 8.240 0.295 0.000 0.496 4 Q N 2.302 122.125 119.800 0.038 0.000 2.327 4 Q HA 0.210 4.565 4.340 0.026 0.000 0.270 4 Q C -1.025 174.948 176.000 -0.045 0.000 1.022 4 Q CA -0.909 54.898 55.803 0.008 0.000 0.773 4 Q CB 0.904 29.646 28.738 0.006 0.000 1.251 4 Q HN 0.250 8.536 8.270 0.026 0.000 0.457 5 L N 9.201 130.379 121.223 -0.075 0.000 2.312 5 L HA 0.165 4.690 4.340 -0.140 -0.269 0.287 5 L C -0.112 176.718 176.870 -0.067 0.000 1.091 5 L CA -0.456 54.313 54.840 -0.117 0.000 0.846 5 L CB -0.857 41.097 42.059 -0.175 0.000 1.219 5 L HN 0.064 8.263 8.230 -0.051 0.000 0.439 6 K N 2.022 122.391 120.400 -0.052 0.000 2.244 6 K HA 0.121 4.422 4.320 -0.032 0.000 0.200 6 K C -0.056 176.529 176.600 -0.025 0.000 1.052 6 K CA 0.806 57.073 56.287 -0.033 0.000 0.980 6 K CB 1.156 33.641 32.500 -0.026 0.000 0.838 6 K HN -0.517 7.888 8.250 -0.057 -0.189 0.481 7 S N -2.948 112.737 115.700 -0.025 0.000 2.503 7 S HA 0.178 4.645 4.470 -0.005 0.000 0.301 7 S C 0.386 174.989 174.600 0.004 0.000 1.087 7 S CA -2.167 56.027 58.200 -0.010 0.000 1.042 7 S CB 1.554 64.749 63.200 -0.009 0.000 1.043 7 S HN -0.827 7.461 8.310 -0.036 0.000 0.489 8 A N 7.012 129.848 122.820 0.027 0.000 2.024 8 A HA -0.290 4.093 4.320 0.105 0.000 0.220 8 A C 1.244 178.872 177.584 0.072 0.000 1.164 8 A CA 2.902 54.984 52.037 0.074 0.000 0.643 8 A CB -0.512 18.533 19.000 0.074 0.000 0.806 8 A HN 0.915 9.077 8.150 0.020 0.000 0.451 9 S N -1.736 113.981 115.700 0.027 0.000 2.370 9 S HA -0.412 4.062 4.470 0.008 0.000 0.226 9 S C 2.126 176.723 174.600 -0.005 0.000 1.033 9 S CA 3.588 61.793 58.200 0.008 0.000 1.011 9 S CB -0.606 62.594 63.200 -0.001 0.000 0.852 9 S HN -0.396 7.886 8.310 0.018 0.038 0.457 10 E N 0.539 120.727 120.200 -0.021 0.000 2.204 10 E HA -0.236 4.080 4.350 -0.057 0.000 0.195 10 E C 1.064 177.605 176.600 -0.097 0.000 0.990 10 E CA 2.118 58.473 56.400 -0.075 0.000 0.821 10 E CB -0.269 29.355 29.700 -0.126 0.000 0.750 10 E HN -0.424 7.821 8.360 -0.016 0.105 0.477 11 Y N 0.171 120.372 120.300 -0.165 0.000 2.262 11 Y HA -0.103 4.339 4.550 -0.179 0.000 0.295 11 Y C 1.074 176.963 175.900 -0.018 0.000 1.121 11 Y CA 1.608 59.644 58.100 -0.108 0.000 1.144 11 Y CB 1.135 39.567 38.460 -0.047 0.000 1.043 11 Y HN -0.636 7.548 8.280 0.094 0.152 0.528 12 D N -0.975 119.368 120.400 -0.095 0.000 2.088 12 D HA -0.373 4.081 4.640 -0.310 0.000 0.191 12 D C 2.882 179.085 176.300 -0.162 0.000 0.992 12 D CA 3.505 57.400 54.000 -0.175 0.000 0.831 12 D CB -0.000 40.768 40.800 -0.053 0.000 0.973 12 D HN 0.454 8.747 8.370 0.059 0.112 0.447 13 S N -0.031 115.620 115.700 -0.081 0.000 2.440 13 S HA -0.319 4.117 4.470 -0.056 0.000 0.238 13 S C 1.769 176.340 174.600 -0.047 0.000 1.010 13 S CA 3.201 61.369 58.200 -0.054 0.000 0.972 13 S CB -0.303 62.883 63.200 -0.024 0.000 0.774 13 S HN -0.159 8.119 8.310 -0.053 0.000 0.501 14 A N 0.541 123.334 122.820 -0.045 0.000 2.014 14 A HA -0.120 4.247 4.320 0.078 0.000 0.218 14 A C 1.316 178.857 177.584 -0.070 0.000 1.163 14 A CA 2.333 54.395 52.037 0.043 0.000 0.652 14 A CB -0.467 18.713 19.000 0.299 0.000 0.808 14 A HN 0.133 8.080 8.150 -0.074 0.158 0.449 15 L N -3.845 117.235 121.223 -0.238 0.000 2.446 15 L HA -0.156 3.999 4.340 -0.308 0.000 0.219 15 L C 0.940 177.695 176.870 -0.191 0.000 1.116 15 L CA 1.009 55.653 54.840 -0.328 0.000 0.844 15 L CB -0.250 41.461 42.059 -0.579 0.000 0.970 15 L HN -0.149 7.764 8.230 -0.284 0.147 0.457 16 A N 0.550 123.289 122.820 -0.135 0.000 1.861 16 A HA -0.213 4.054 4.320 -0.087 0.000 0.214 16 A C 0.789 178.343 177.584 -0.051 0.000 1.322 16 A CA 2.170 54.156 52.037 -0.084 0.000 0.601 16 A CB -0.219 18.742 19.000 -0.065 0.000 0.966 16 A HN -0.523 7.402 8.150 -0.137 0.143 0.471 17 S N -0.960 114.721 115.700 -0.033 0.000 2.685 17 S HA -0.023 4.438 4.470 -0.015 0.000 0.240 17 S C 0.314 174.910 174.600 -0.006 0.000 0.967 17 S CA -0.293 57.898 58.200 -0.015 0.000 1.009 17 S CB -0.077 63.119 63.200 -0.007 0.000 0.776 17 S HN -0.331 7.959 8.310 -0.033 0.000 0.467 18 G N 2.166 110.958 108.800 -0.012 0.000 2.807 18 G HA2 0.046 4.016 3.960 0.017 0.000 0.316 18 G HA3 0.046 4.258 3.960 0.003 -0.251 0.316 18 G C -1.471 173.434 174.900 0.009 0.000 0.900 18 G CA -0.696 44.407 45.100 0.005 0.000 1.499 18 G HN -0.144 8.017 8.290 -0.032 0.110 0.484 19 D N 4.681 125.088 120.400 0.012 0.000 2.183 19 D HA -0.024 4.797 4.640 0.016 -0.172 0.205 19 D C 0.768 177.077 176.300 0.015 0.000 0.962 19 D CA 0.935 54.943 54.000 0.014 0.000 0.849 19 D CB 0.873 41.680 40.800 0.012 0.000 0.978 19 D HN -0.493 7.885 8.370 0.013 0.000 0.488 20 K N -1.579 118.829 120.400 0.014 0.000 2.293 20 K HA -0.216 4.109 4.320 0.009 0.000 0.248 20 K C -0.467 176.130 176.600 -0.005 0.000 1.094 20 K CA 0.831 57.123 56.287 0.008 0.000 0.824 20 K CB 0.437 32.946 32.500 0.015 0.000 1.106 20 K HN -0.276 7.984 8.250 0.017 0.000 0.514 21 L N -0.245 120.962 121.223 -0.028 0.000 2.260 21 L HA 0.190 4.516 4.340 -0.024 0.000 0.289 21 L C -1.563 175.218 176.870 -0.148 0.000 1.057 21 L CA -0.811 53.992 54.840 -0.062 0.000 0.811 21 L CB 1.069 43.080 42.059 -0.081 0.000 1.184 21 L HN 0.168 8.385 8.230 -0.022 0.000 0.429 22 V N 7.689 127.503 119.914 -0.167 0.000 2.313 22 V HA 0.179 3.995 4.120 -0.507 0.000 0.278 22 V C -1.262 174.553 176.094 -0.464 0.000 1.017 22 V CA -0.649 61.438 62.300 -0.356 0.000 0.823 22 V CB 0.742 32.448 31.823 -0.196 0.000 1.010 22 V HN 0.049 8.198 8.190 -0.069 0.000 0.443 23 V N 8.876 128.371 119.914 -0.698 0.000 2.539 23 V HA 0.700 4.476 4.120 -0.909 -0.201 0.292 23 V C -0.697 175.060 176.094 -0.562 0.000 1.045 23 V CA -1.598 60.218 62.300 -0.807 0.000 0.945 23 V CB 2.272 33.466 31.823 -1.048 0.000 0.993 23 V HN 1.033 8.674 8.190 -0.726 0.113 0.464 24 V N 4.387 124.029 119.914 -0.453 0.000 2.823 24 V HA 0.545 4.715 4.120 -0.193 -0.166 0.312 24 V C -1.829 174.020 176.094 -0.409 0.000 1.072 24 V CA -2.171 59.938 62.300 -0.318 0.000 0.937 24 V CB 3.262 34.971 31.823 -0.190 0.000 1.013 24 V HN -0.099 7.743 8.190 -0.579 0.000 0.430 25 D N 3.559 123.679 120.400 -0.467 0.000 2.575 25 D HA 0.321 4.949 4.640 -0.223 -0.122 0.250 25 D C -2.104 174.041 176.300 -0.257 0.000 1.279 25 D CA -1.171 52.655 54.000 -0.290 0.000 0.925 25 D CB 2.934 43.636 40.800 -0.163 0.000 1.261 25 D HN 0.528 8.599 8.370 -0.498 0.000 0.567 26 F N 4.902 124.969 119.950 0.194 0.000 2.347 26 F HA 0.859 5.753 4.527 0.178 -0.260 0.366 26 F C -1.012 174.967 175.800 0.298 0.000 1.107 26 F CA -1.912 56.215 58.000 0.212 0.000 1.058 26 F CB 1.001 40.086 39.000 0.142 0.000 1.236 26 F HN -0.149 8.227 8.300 0.127 0.000 0.456 27 F N -1.348 118.594 119.950 -0.013 0.000 2.630 27 F HA 0.570 4.783 4.527 -0.523 0.000 0.325 27 F C -2.114 173.346 175.800 -0.566 0.000 1.184 27 F CA -2.254 55.509 58.000 -0.395 0.000 1.011 27 F CB 2.237 41.029 39.000 -0.347 0.000 1.268 27 F HN -0.008 8.456 8.300 0.274 0.000 0.480 28 A N 3.171 125.322 122.820 -1.115 0.000 2.327 28 A HA 0.001 3.933 4.320 -0.646 0.000 0.228 28 A C -0.662 176.349 177.584 -0.954 0.000 1.275 28 A CA -0.027 51.482 52.037 -0.881 0.000 0.875 28 A CB -0.441 18.323 19.000 -0.393 0.000 0.925 28 A HN 0.425 7.610 8.150 -1.608 0.000 0.493 29 T N -5.269 108.714 114.554 -0.952 0.000 3.506 29 T HA -0.371 3.848 4.350 -0.219 0.000 0.407 29 T C 0.121 174.644 174.700 -0.295 0.000 0.766 29 T CA 0.528 62.367 62.100 -0.435 0.000 2.070 29 T CB -1.945 66.760 68.868 -0.271 0.000 1.712 29 T HN -0.345 7.180 8.240 -1.013 0.107 0.692 30 W N 0.288 121.629 121.300 0.067 0.000 2.463 30 W HA -0.096 4.581 4.660 0.027 0.000 0.316 30 W C 0.771 177.317 176.519 0.046 0.000 1.170 30 W CA 1.247 58.619 57.345 0.045 0.000 1.355 30 W CB -0.045 29.443 29.460 0.047 0.000 1.159 30 W HN -0.128 7.695 8.180 -0.596 0.000 0.487 31 C N -3.544 115.961 119.300 0.342 0.000 3.152 31 C HA -0.038 4.512 4.460 0.149 0.000 0.385 31 C C -0.956 174.154 174.990 0.200 0.000 1.053 31 C CA 0.642 59.783 59.018 0.204 0.000 1.344 31 C CB 0.221 28.056 27.740 0.159 0.000 1.712 31 C HN -0.442 8.073 8.230 0.474 0.000 0.496 32 G N 6.916 115.808 108.800 0.153 0.000 2.247 32 G HA2 -0.169 3.848 3.960 0.095 0.000 0.229 32 G HA3 -0.169 3.880 3.960 0.149 0.000 0.229 32 G C -2.158 172.809 174.900 0.112 0.000 1.345 32 G CA -0.003 45.175 45.100 0.129 0.000 1.100 32 G HN -0.143 8.224 8.290 0.129 0.000 0.473 33 P HA -0.256 4.184 4.420 0.033 0.000 0.217 33 P C 1.058 178.381 177.300 0.038 0.000 1.151 33 P CA 2.707 65.844 63.100 0.061 0.000 0.849 33 P CB -0.067 31.674 31.700 0.068 0.000 0.787 34 C N -8.067 111.299 119.300 0.110 0.000 2.403 34 C HA -0.294 4.129 4.460 -0.062 0.000 0.282 34 C C 0.872 175.880 174.990 0.031 0.000 1.297 34 C CA 2.041 61.097 59.018 0.063 0.000 1.785 34 C CB -0.304 27.516 27.740 0.133 0.000 1.963 34 C HN 0.068 8.396 8.230 0.200 0.021 0.507 35 K N -2.196 118.241 120.400 0.062 0.000 2.399 35 K HA -0.020 4.351 4.320 0.085 0.000 0.196 35 K C 0.917 177.528 176.600 0.019 0.000 1.117 35 K CA 0.351 56.675 56.287 0.061 0.000 0.965 35 K CB 1.104 33.651 32.500 0.078 0.000 0.983 35 K HN -0.198 7.933 8.250 0.079 0.166 0.531 36 M N 0.084 119.694 119.600 0.017 0.000 2.349 36 M HA -0.179 4.310 4.480 0.014 0.000 0.266 36 M C 1.167 177.457 176.300 -0.017 0.000 1.076 36 M CA 3.367 58.672 55.300 0.009 0.000 1.126 36 M CB 1.179 33.791 32.600 0.021 0.000 1.392 36 M HN -0.197 7.926 8.290 0.032 0.186 0.440 37 I N -2.338 118.202 120.570 -0.048 0.000 3.578 37 I HA -0.091 4.043 4.170 -0.060 0.000 0.295 37 I C 0.499 176.546 176.117 -0.116 0.000 1.280 37 I CA 0.754 62.004 61.300 -0.083 0.000 1.347 37 I CB -0.469 37.470 38.000 -0.102 0.000 1.051 37 I HN 0.409 8.468 8.210 -0.048 0.122 0.460 38 A N 1.955 124.700 122.820 -0.126 0.000 1.859 38 A HA -0.266 3.907 4.320 -0.245 0.000 0.217 38 A C -0.845 176.704 177.584 -0.059 0.000 1.198 38 A CA 5.178 57.135 52.037 -0.135 0.000 0.629 38 A CB -2.919 16.043 19.000 -0.064 0.000 0.830 38 A HN 0.430 8.349 8.150 -0.098 0.172 0.446 39 P HA -0.219 4.205 4.420 0.006 0.000 0.217 39 P C 1.393 178.720 177.300 0.044 0.000 1.150 39 P CA 2.697 65.803 63.100 0.010 0.000 0.832 39 P CB -0.387 31.324 31.700 0.018 0.000 0.787 40 M N -2.803 116.814 119.600 0.029 0.000 2.443 40 M HA -0.485 4.113 4.480 0.196 0.000 0.267 40 M C 2.218 178.551 176.300 0.056 0.000 1.069 40 M CA 4.295 59.623 55.300 0.046 0.000 1.085 40 M CB -0.581 31.959 32.600 -0.100 0.000 1.243 40 M HN -0.594 7.621 8.290 -0.005 0.073 0.464 41 I N -4.287 116.250 120.570 -0.055 0.000 2.194 41 I HA -0.586 3.622 4.170 0.064 0.000 0.246 41 I C 1.799 178.029 176.117 0.190 0.000 1.093 41 I CA 3.651 65.004 61.300 0.090 0.000 1.355 41 I CB -0.956 37.087 38.000 0.073 0.000 1.046 41 I HN -0.539 7.609 8.210 -0.103 0.000 0.413 42 E N -0.138 120.093 120.200 0.051 0.000 2.153 42 E HA -0.346 3.908 4.350 -0.160 0.000 0.194 42 E C 1.767 178.326 176.600 -0.067 0.000 0.988 42 E CA 2.805 59.171 56.400 -0.057 0.000 0.811 42 E CB -0.281 29.396 29.700 -0.039 0.000 0.746 42 E HN -0.229 8.138 8.360 0.022 0.007 0.466 43 K N -1.834 118.600 120.400 0.056 0.000 2.076 43 K HA -0.174 4.127 4.320 -0.032 0.000 0.204 43 K C 2.783 179.403 176.600 0.033 0.000 1.051 43 K CA 2.616 58.931 56.287 0.048 0.000 0.949 43 K CB 0.103 32.667 32.500 0.106 0.000 0.726 43 K HN -0.021 8.060 8.250 0.110 0.235 0.443 44 F N -0.842 119.035 119.950 -0.123 0.000 2.333 44 F HA -0.166 4.204 4.527 -0.262 0.000 0.300 44 F C 2.238 177.843 175.800 -0.325 0.000 1.083 44 F CA 2.022 59.896 58.000 -0.210 0.000 1.395 44 F CB -0.812 38.151 39.000 -0.061 0.000 1.056 44 F HN 0.450 8.995 8.300 0.585 0.106 0.529 45 A N -1.124 121.604 122.820 -0.153 0.000 2.032 45 A HA -0.315 3.796 4.320 -0.349 0.000 0.221 45 A C 0.381 177.815 177.584 -0.250 0.000 1.165 45 A CA 2.623 54.338 52.037 -0.536 0.000 0.645 45 A CB -0.932 17.358 19.000 -1.183 0.000 0.807 45 A HN -0.469 7.471 8.150 -0.113 0.142 0.453 46 E N -3.620 116.449 120.200 -0.219 0.000 2.502 46 E HA -0.088 4.189 4.350 -0.122 0.000 0.194 46 E C 0.889 177.382 176.600 -0.179 0.000 1.062 46 E CA 0.847 57.150 56.400 -0.161 0.000 0.867 46 E CB 0.035 29.651 29.700 -0.141 0.000 0.888 46 E HN -0.687 7.403 8.360 -0.214 0.142 0.510 47 Q N -1.138 118.483 119.800 -0.299 0.000 2.200 47 Q HA -0.114 4.073 4.340 -0.254 0.000 0.197 47 Q C 0.512 176.386 176.000 -0.211 0.000 0.953 47 Q CA 1.578 57.165 55.803 -0.359 0.000 0.851 47 Q CB 1.311 29.673 28.738 -0.626 0.000 0.938 47 Q HN -0.016 7.809 8.270 -0.357 0.231 0.488 48 Y N -0.922 119.433 120.300 0.092 0.000 2.296 48 Y HA -0.072 4.531 4.550 0.089 0.000 0.343 48 Y C -0.191 175.757 175.900 0.079 0.000 1.292 48 Y CA -0.325 57.843 58.100 0.113 0.000 1.490 48 Y CB 0.350 38.929 38.460 0.199 0.000 1.359 48 Y HN -0.648 7.324 8.280 -0.512 0.000 0.599 49 S N -3.089 112.763 115.700 0.253 0.000 2.524 49 S HA 0.032 4.573 4.470 0.118 0.000 0.222 49 S C -0.731 173.952 174.600 0.139 0.000 1.040 49 S CA -0.105 58.183 58.200 0.147 0.000 0.915 49 S CB 1.970 65.231 63.200 0.101 0.000 0.831 49 S HN 0.061 8.542 8.310 0.284 0.000 0.492 50 D N -0.460 120.035 120.400 0.158 0.000 2.846 50 D HA 0.085 4.797 4.640 0.120 0.000 0.279 50 D C -2.283 174.081 176.300 0.107 0.000 1.222 50 D CA -1.047 53.023 54.000 0.116 0.000 0.769 50 D CB -0.678 40.165 40.800 0.071 0.000 1.299 50 D HN -0.336 8.149 8.370 0.191 0.000 0.537 51 A N -0.634 122.305 122.820 0.199 0.000 2.311 51 A HA 0.421 4.729 4.320 -0.021 0.000 0.306 51 A C -1.709 176.031 177.584 0.259 0.000 1.189 51 A CA -0.998 51.134 52.037 0.159 0.000 0.791 51 A CB 1.994 21.164 19.000 0.283 0.000 1.172 51 A HN -0.006 8.306 8.150 0.270 0.000 0.481 52 A N 5.188 128.014 122.820 0.011 0.000 2.415 52 A HA 0.270 4.736 4.320 0.243 0.000 0.309 52 A C -1.897 175.609 177.584 -0.130 0.000 1.356 52 A CA -1.250 50.800 52.037 0.021 0.000 0.998 52 A CB 0.633 19.544 19.000 -0.150 0.000 1.145 52 A HN 0.490 8.570 8.150 -0.118 0.000 0.545 53 F N 5.146 125.086 119.950 -0.016 0.000 2.404 53 F HA 0.087 4.536 4.527 -0.130 0.000 0.359 53 F C -1.292 174.631 175.800 0.206 0.000 1.134 53 F CA -1.432 56.566 58.000 -0.003 0.000 1.160 53 F CB 0.030 39.048 39.000 0.030 0.000 1.186 53 F HN -0.070 8.645 8.300 0.691 0.000 0.526 54 Y N 5.479 125.794 120.300 0.024 0.000 2.454 54 Y HA 0.154 4.729 4.550 0.043 0.000 0.345 54 Y C -1.175 174.675 175.900 -0.083 0.000 0.970 54 Y CA -3.061 55.034 58.100 -0.009 0.000 1.204 54 Y CB -0.289 38.166 38.460 -0.008 0.000 1.122 54 Y HN 1.122 9.262 8.280 -0.030 0.122 0.514 55 K N 4.604 125.080 120.400 0.126 0.000 2.258 55 K HA 0.199 4.575 4.320 0.094 0.000 0.284 55 K C -1.841 174.759 176.600 -0.000 0.000 1.051 55 K CA -0.311 56.028 56.287 0.087 0.000 0.923 55 K CB 1.249 33.833 32.500 0.141 0.000 1.046 55 K HN -0.284 8.057 8.250 0.152 0.000 0.474 56 L N 4.924 126.129 121.223 -0.030 0.000 2.482 56 L HA 0.322 4.646 4.340 -0.027 0.000 0.263 56 L C -1.935 174.942 176.870 0.011 0.000 0.957 56 L CA -0.306 54.517 54.840 -0.027 0.000 0.836 56 L CB 3.578 45.613 42.059 -0.040 0.000 1.324 56 L HN 0.338 8.587 8.230 0.032 0.000 0.406 57 D N 2.202 122.562 120.400 -0.066 0.000 2.838 57 D HA 0.116 4.719 4.640 -0.315 -0.152 0.245 57 D C -0.632 175.647 176.300 -0.036 0.000 1.424 57 D CA 0.741 54.625 54.000 -0.193 0.000 1.214 57 D CB 1.196 41.801 40.800 -0.325 0.000 0.937 57 D HN 0.550 8.890 8.370 -0.051 0.000 0.232 58 V N -2.954 116.928 119.914 -0.053 0.000 4.905 58 V HA 0.073 4.202 4.120 0.015 0.000 0.134 58 V C -0.034 176.049 176.094 -0.019 0.000 1.269 58 V CA 0.959 63.252 62.300 -0.012 0.000 1.048 58 V CB 1.468 33.292 31.823 0.002 0.000 1.229 58 V HN -0.341 7.794 8.190 -0.091 0.000 0.644 59 D N 0.888 121.268 120.400 -0.033 0.000 2.194 59 D HA -0.120 4.509 4.640 -0.017 0.000 0.204 59 D C 1.477 177.757 176.300 -0.033 0.000 0.964 59 D CA 2.187 56.171 54.000 -0.027 0.000 0.846 59 D CB -0.226 40.557 40.800 -0.027 0.000 0.962 59 D HN -0.120 8.222 8.370 -0.048 0.000 0.490 60 E N -1.067 119.103 120.200 -0.050 0.000 2.209 60 E HA -0.236 4.088 4.350 -0.043 0.000 0.196 60 E C 0.396 176.976 176.600 -0.034 0.000 0.993 60 E CA 2.253 58.623 56.400 -0.049 0.000 0.819 60 E CB -0.002 29.655 29.700 -0.072 0.000 0.745 60 E HN 0.241 8.561 8.360 -0.066 0.000 0.477 61 V N -5.018 114.880 119.914 -0.025 0.000 2.939 61 V HA -0.022 4.088 4.120 -0.018 0.000 0.228 61 V C 0.798 176.887 176.094 -0.009 0.000 1.162 61 V CA 0.475 62.766 62.300 -0.014 0.000 1.222 61 V CB 1.181 33.002 31.823 -0.004 0.000 1.053 61 V HN -0.816 7.328 8.190 -0.026 0.030 0.504 62 S N -1.928 113.768 115.700 -0.006 0.000 2.691 62 S HA -0.425 4.104 4.470 -0.009 -0.064 0.262 62 S C -0.431 174.166 174.600 -0.004 0.000 1.284 62 S CA 2.381 60.577 58.200 -0.007 0.000 1.372 62 S CB -1.163 62.033 63.200 -0.007 0.000 1.693 62 S HN -0.120 8.188 8.310 -0.003 0.000 0.647 63 D N 1.746 122.146 120.400 -0.000 0.000 2.355 63 D HA -0.000 4.646 4.640 0.011 0.000 0.233 63 D C 1.389 177.694 176.300 0.007 0.000 0.997 63 D CA 1.847 55.853 54.000 0.009 0.000 0.920 63 D CB -0.476 40.335 40.800 0.018 0.000 1.063 63 D HN -0.177 8.084 8.370 -0.001 0.109 0.465 64 V N 0.407 120.317 119.914 -0.007 0.000 2.237 64 V HA -0.367 3.749 4.120 -0.007 0.000 0.245 64 V C 1.830 177.874 176.094 -0.083 0.000 1.046 64 V CA 3.471 65.747 62.300 -0.040 0.000 1.007 64 V CB -0.536 31.227 31.823 -0.099 0.000 0.638 64 V HN -0.066 8.119 8.190 -0.008 0.000 0.445 65 A N -1.670 121.095 122.820 -0.091 0.000 1.997 65 A HA -0.453 3.712 4.320 -0.449 -0.114 0.221 65 A C 1.880 179.384 177.584 -0.133 0.000 1.172 65 A CA 2.934 54.852 52.037 -0.198 0.000 0.645 65 A CB -0.707 18.242 19.000 -0.086 0.000 0.813 65 A HN 0.307 8.458 8.150 0.001 0.000 0.454 66 Q N -2.486 117.275 119.800 -0.065 0.000 1.993 66 Q HA -0.274 4.042 4.340 -0.038 0.000 0.202 66 Q C 1.466 177.444 176.000 -0.036 0.000 0.984 66 Q CA 2.595 58.375 55.803 -0.039 0.000 0.837 66 Q CB -0.672 28.057 28.738 -0.014 0.000 0.902 66 Q HN 0.030 8.144 8.270 -0.046 0.128 0.423 67 K N -2.194 118.195 120.400 -0.018 0.000 1.991 67 K HA -0.132 4.191 4.320 0.005 0.000 0.207 67 K C 0.848 177.439 176.600 -0.014 0.000 1.045 67 K CA 1.186 57.476 56.287 0.005 0.000 0.937 67 K CB 0.365 32.895 32.500 0.049 0.000 0.720 67 K HN -0.597 7.647 8.250 -0.010 0.000 0.438 68 A N 1.150 123.944 122.820 -0.043 0.000 2.899 68 A HA -0.027 4.292 4.320 -0.002 0.000 0.287 68 A C -1.210 176.239 177.584 -0.225 0.000 1.715 68 A CA -0.752 51.228 52.037 -0.096 0.000 1.393 68 A CB -0.915 18.020 19.000 -0.109 0.000 1.070 68 A HN 0.075 8.113 8.150 -0.037 0.089 0.587 69 E N 3.439 123.569 120.200 -0.118 0.000 2.480 69 E HA -0.240 4.035 4.350 -0.125 0.000 0.258 69 E C -0.280 176.238 176.600 -0.137 0.000 0.984 69 E CA 0.536 56.868 56.400 -0.113 0.000 0.930 69 E CB 0.359 30.029 29.700 -0.051 0.000 0.936 69 E HN -0.493 7.809 8.360 -0.058 0.024 0.466 70 V N 4.459 124.285 119.914 -0.147 0.000 2.498 70 V HA 0.022 4.083 4.120 -0.099 0.000 0.279 70 V C 0.192 176.277 176.094 -0.014 0.000 1.048 70 V CA 0.756 63.004 62.300 -0.087 0.000 0.967 70 V CB 0.595 32.395 31.823 -0.039 0.000 0.988 70 V HN 0.372 8.480 8.190 -0.137 0.000 0.473 71 S N 5.335 121.044 115.700 0.015 0.000 2.526 71 S HA 0.205 4.667 4.470 -0.013 0.000 0.220 71 S C -1.064 173.549 174.600 0.021 0.000 1.159 71 S CA -0.073 58.131 58.200 0.006 0.000 1.196 71 S CB 0.418 63.619 63.200 0.002 0.000 1.225 71 S HN 0.500 8.832 8.310 0.036 0.000 0.432 72 S N 0.944 116.669 115.700 0.042 0.000 2.715 72 S HA 0.096 4.569 4.470 0.006 0.000 0.284 72 S C -2.031 172.618 174.600 0.082 0.000 1.216 72 S CA 0.597 58.829 58.200 0.053 0.000 0.970 72 S CB 0.577 63.835 63.200 0.096 0.000 1.273 72 S HN -0.478 7.867 8.310 0.057 0.000 0.509 73 M N -2.269 117.421 119.600 0.150 0.000 2.559 73 M HA 0.436 5.343 4.480 0.711 0.000 0.159 73 M C -2.992 173.514 176.300 0.344 0.000 0.946 73 M CA -0.819 54.678 55.300 0.329 0.000 0.832 73 M CB 0.803 33.339 32.600 -0.107 0.000 2.994 73 M HN 0.199 8.565 8.290 0.127 0.000 0.374 74 P HA 0.284 5.146 4.420 0.626 -0.067 0.323 74 P C -1.091 176.380 177.300 0.284 0.000 1.309 74 P CA -0.576 62.750 63.100 0.377 0.000 0.739 74 P CB 1.353 33.159 31.700 0.176 0.000 1.454 75 T N -0.776 113.954 114.554 0.293 0.000 2.985 75 T HA 0.296 4.766 4.350 0.200 0.000 0.315 75 T C -1.459 173.371 174.700 0.216 0.000 1.001 75 T CA -0.446 61.817 62.100 0.272 0.000 1.016 75 T CB 1.148 70.232 68.868 0.360 0.000 0.993 75 T HN -0.234 8.197 8.240 0.318 0.000 0.454 76 L N 7.891 129.178 121.223 0.107 0.000 2.334 76 L HA 0.859 5.383 4.340 -0.087 -0.237 0.276 76 L C -1.183 175.699 176.870 0.020 0.000 1.014 76 L CA -1.053 53.779 54.840 -0.014 0.000 0.815 76 L CB 2.961 44.982 42.059 -0.063 0.000 1.268 76 L HN -0.164 8.134 8.230 0.114 0.000 0.428 77 I N -5.863 114.622 120.570 -0.143 0.000 2.969 77 I HA 0.394 4.642 4.170 0.131 0.000 0.307 77 I C -2.561 173.319 176.117 -0.395 0.000 1.149 77 I CA -1.448 59.784 61.300 -0.114 0.000 1.008 77 I CB 4.106 41.998 38.000 -0.181 0.000 1.232 77 I HN -0.302 7.741 8.210 -0.278 0.000 0.435 78 F N -0.692 119.010 119.950 -0.412 0.000 2.493 78 F HA 0.627 5.132 4.527 -0.325 -0.173 0.329 78 F C -1.248 174.308 175.800 -0.406 0.000 1.126 78 F CA -2.449 55.336 58.000 -0.358 0.000 0.937 78 F CB 2.269 41.126 39.000 -0.239 0.000 1.146 78 F HN 0.046 8.413 8.300 0.112 0.000 0.442 79 Y N 1.549 121.871 120.300 0.037 0.000 2.328 79 Y HA 0.249 4.824 4.550 0.042 0.000 0.337 79 Y C -0.655 175.243 175.900 -0.004 0.000 0.966 79 Y CA -0.559 57.550 58.100 0.015 0.000 1.136 79 Y CB 1.338 39.787 38.460 -0.018 0.000 1.170 79 Y HN 0.372 8.630 8.280 -0.038 0.000 0.470 80 K N 4.431 124.927 120.400 0.159 0.000 2.403 80 K HA 0.497 5.018 4.320 0.065 -0.162 0.199 80 K C -0.023 176.616 176.600 0.066 0.000 1.199 80 K CA -0.110 56.226 56.287 0.081 0.000 0.924 80 K CB 2.777 35.306 32.500 0.048 0.000 1.137 80 K HN 0.266 8.623 8.250 0.177 0.000 0.510 81 G N -3.038 105.810 108.800 0.080 0.000 4.757 81 G HA2 0.366 4.344 3.960 0.031 0.000 0.303 81 G HA3 0.366 4.351 3.960 0.042 0.000 0.303 81 G C -0.847 174.078 174.900 0.041 0.000 1.318 81 G CA -0.868 44.261 45.100 0.048 0.000 1.020 81 G HN -0.347 8.010 8.290 0.112 0.000 0.589 82 G N -0.024 108.794 108.800 0.029 0.000 2.258 82 G HA2 -0.450 3.462 3.960 -0.162 0.000 0.274 82 G HA3 -0.450 3.531 3.960 -0.071 -0.064 0.274 82 G C -1.437 173.454 174.900 -0.015 0.000 1.021 82 G CA 0.884 45.949 45.100 -0.059 0.000 0.798 82 G HN -0.193 8.071 8.290 0.050 0.056 0.507 83 K N -1.844 118.654 120.400 0.163 0.000 2.588 83 K HA 0.158 4.599 4.320 0.202 0.000 0.250 83 K C -2.194 174.635 176.600 0.383 0.000 0.972 83 K CA -1.480 54.945 56.287 0.231 0.000 0.821 83 K CB 2.625 35.194 32.500 0.115 0.000 1.249 83 K HN -0.604 7.747 8.250 0.222 0.033 0.442 84 E N 5.438 125.924 120.200 0.476 0.000 2.614 84 E HA -0.263 3.970 4.350 -0.195 0.000 0.245 84 E C 0.342 176.978 176.600 0.060 0.000 1.039 84 E CA 1.210 57.683 56.400 0.122 0.000 0.948 84 E CB -0.099 29.667 29.700 0.109 0.000 0.937 84 E HN 0.239 8.941 8.360 0.570 0.000 0.498 85 V N 1.705 121.626 119.914 0.011 0.000 3.058 85 V HA 0.318 4.447 4.120 0.014 0.000 0.233 85 V C 0.417 176.489 176.094 -0.037 0.000 1.255 85 V CA 0.885 63.187 62.300 0.003 0.000 1.267 85 V CB 1.710 33.541 31.823 0.014 0.000 1.049 85 V HN -0.145 8.031 8.190 -0.024 0.000 0.486 86 T N 0.614 115.132 114.554 -0.060 0.000 3.336 86 T HA 0.177 4.450 4.350 -0.128 0.000 0.384 86 T C -0.700 173.939 174.700 -0.101 0.000 1.704 86 T CA -1.571 60.446 62.100 -0.138 0.000 1.334 86 T CB -0.094 68.624 68.868 -0.250 0.000 1.131 86 T HN -0.709 7.508 8.240 -0.038 0.000 0.684 87 R N 2.974 123.454 120.500 -0.032 0.000 2.577 87 R HA 0.380 4.834 4.340 0.189 0.000 0.269 87 R C -0.566 175.762 176.300 0.045 0.000 1.084 87 R CA -0.469 55.669 56.100 0.064 0.000 1.163 87 R CB 1.422 31.740 30.300 0.030 0.000 1.100 87 R HN -0.312 7.931 8.270 -0.045 0.000 0.547 88 V N 0.708 120.711 119.914 0.148 0.000 2.763 88 V HA 0.176 4.314 4.120 0.030 0.000 0.257 88 V C -1.509 174.649 176.094 0.106 0.000 0.906 88 V CA -0.387 61.976 62.300 0.107 0.000 0.894 88 V CB 1.351 33.270 31.823 0.159 0.000 1.052 88 V HN 0.550 8.758 8.190 0.197 0.101 0.491 89 V N 0.150 120.108 119.914 0.073 0.000 2.277 89 V HA 0.284 4.461 4.120 0.094 0.000 0.269 89 V C -1.066 175.062 176.094 0.057 0.000 1.036 89 V CA -1.318 61.030 62.300 0.079 0.000 0.821 89 V CB -0.390 31.484 31.823 0.086 0.000 1.052 89 V HN -0.260 7.962 8.190 0.054 0.000 0.462 90 G N 7.353 116.186 108.800 0.056 0.000 3.454 90 G HA2 0.055 4.039 3.960 0.040 0.000 0.162 90 G HA3 0.055 4.032 3.960 0.028 0.000 0.162 90 G C -2.270 172.656 174.900 0.045 0.000 1.223 90 G CA 1.005 46.129 45.100 0.041 0.000 1.394 90 G HN 0.019 8.347 8.290 0.063 0.000 0.709 91 A N -1.154 121.682 122.820 0.027 0.000 2.330 91 A HA 0.172 4.505 4.320 0.021 0.000 0.303 91 A C -2.331 175.255 177.584 0.004 0.000 1.150 91 A CA 0.759 52.809 52.037 0.022 0.000 0.921 91 A CB -0.171 18.850 19.000 0.035 0.000 1.462 91 A HN -0.142 8.019 8.150 0.018 0.000 0.388 92 N N 4.889 123.581 118.700 -0.014 0.000 3.270 92 N HA 0.108 4.834 4.740 -0.022 0.000 0.227 92 N C -1.935 173.539 175.510 -0.061 0.000 1.071 92 N CA -1.143 51.891 53.050 -0.026 0.000 1.073 92 N CB 1.976 40.454 38.487 -0.015 0.000 1.633 92 N HN -0.292 8.076 8.380 -0.019 0.000 0.664 93 P HA -0.115 4.152 4.420 -0.256 0.000 0.213 93 P C 0.931 178.108 177.300 -0.205 0.000 1.170 93 P CA 1.766 64.743 63.100 -0.205 0.000 0.898 93 P CB 0.593 32.176 31.700 -0.194 0.000 0.787 94 A N -1.631 121.137 122.820 -0.086 0.000 2.009 94 A HA -0.356 3.991 4.320 0.044 0.000 0.222 94 A C 1.791 179.370 177.584 -0.008 0.000 1.175 94 A CA 2.713 54.746 52.037 -0.006 0.000 0.651 94 A CB -1.216 17.802 19.000 0.030 0.000 0.815 94 A HN -0.040 8.103 8.150 -0.052 -0.024 0.459 95 A N -2.622 120.178 122.820 -0.032 0.000 2.070 95 A HA -0.231 4.072 4.320 -0.028 0.000 0.220 95 A C 2.006 179.589 177.584 -0.001 0.000 1.159 95 A CA 2.497 54.520 52.037 -0.024 0.000 0.656 95 A CB -0.738 18.250 19.000 -0.020 0.000 0.800 95 A HN -0.490 7.693 8.150 -0.045 -0.060 0.453 96 I N -5.946 114.622 120.570 -0.003 0.000 2.333 96 I HA -0.276 4.000 4.170 0.176 0.000 0.246 96 I C 1.216 177.443 176.117 0.183 0.000 1.106 96 I CA 3.439 64.788 61.300 0.082 0.000 1.411 96 I CB -0.245 37.740 38.000 -0.025 0.000 1.082 96 I HN 0.684 8.666 8.210 -0.076 0.183 0.420 97 K N 2.154 122.688 120.400 0.223 0.000 1.973 97 K HA -0.288 4.399 4.320 0.612 0.000 0.212 97 K C 2.656 179.355 176.600 0.165 0.000 1.047 97 K CA 2.883 59.386 56.287 0.360 0.000 0.937 97 K CB -0.807 31.923 32.500 0.384 0.000 0.721 97 K HN -0.632 7.687 8.250 0.115 0.000 0.440 98 Q N -2.080 117.768 119.800 0.080 0.000 2.248 98 Q HA -0.272 4.080 4.340 0.020 0.000 0.208 98 Q C 1.877 177.824 176.000 -0.088 0.000 0.984 98 Q CA 2.556 58.360 55.803 0.002 0.000 0.875 98 Q CB -0.328 28.401 28.738 -0.016 0.000 0.910 98 Q HN -0.379 7.944 8.270 0.088 0.000 0.433 99 A N -0.945 121.795 122.820 -0.133 0.000 1.844 99 A HA -0.098 3.950 4.320 -0.454 0.000 0.212 99 A C 1.520 178.931 177.584 -0.288 0.000 1.221 99 A CA 2.215 54.021 52.037 -0.386 0.000 0.607 99 A CB 0.024 18.671 19.000 -0.589 0.000 0.878 99 A HN -0.646 7.338 8.150 -0.050 0.136 0.451 100 I N -0.904 119.645 120.570 -0.034 0.000 2.208 100 I HA -0.595 3.611 4.170 0.061 0.000 0.245 100 I C 1.879 177.853 176.117 -0.238 0.000 1.097 100 I CA 4.186 65.406 61.300 -0.135 0.000 1.363 100 I CB -0.061 37.598 38.000 -0.568 0.000 1.051 100 I HN 0.451 8.576 8.210 0.058 0.120 0.413 101 A N -3.307 119.432 122.820 -0.136 0.000 2.125 101 A HA -0.302 3.995 4.320 -0.037 0.000 0.219 101 A C 1.027 178.586 177.584 -0.041 0.000 1.156 101 A CA 2.365 54.386 52.037 -0.027 0.000 0.671 101 A CB -0.492 18.572 19.000 0.106 0.000 0.794 101 A HN 0.517 8.524 8.150 -0.053 0.111 0.459 102 S N -0.994 114.655 115.700 -0.084 0.000 2.355 102 S HA -0.142 4.295 4.470 -0.056 0.000 0.216 102 S C 1.702 176.254 174.600 -0.082 0.000 1.037 102 S CA 2.072 60.220 58.200 -0.087 0.000 0.955 102 S CB 0.691 63.812 63.200 -0.132 0.000 0.877 102 S HN -0.550 7.503 8.310 -0.115 0.189 0.488 103 N N 1.299 119.938 118.700 -0.101 0.000 2.396 103 N HA -0.160 4.547 4.740 -0.056 0.000 0.180 103 N C 1.118 176.604 175.510 -0.040 0.000 1.028 103 N CA 1.065 54.079 53.050 -0.060 0.000 0.893 103 N CB 0.298 38.769 38.487 -0.026 0.000 0.967 103 N HN -0.457 7.838 8.380 -0.142 0.000 0.440 104 V N 0.000 119.878 119.914 -0.060 0.000 2.409 104 V HA 0.000 4.088 4.120 -0.053 0.000 0.244 104 V CA 0.000 62.271 62.300 -0.048 0.000 1.235 104 V CB 0.000 31.789 31.823 -0.057 0.000 1.184 104 V HN 0.000 8.106 8.190 -0.083 0.034 0.556