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 1v5o_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMLI TVYCVRRDLT EVTFSLQVNP DFELSNFRVL CELESGVPAE DATA SEQUENCE EAQIVYMEQL LTDDHCSLGS YGLKDGDMVV LLQKDNVGLR TPGRTPSGPS DATA SEQUENCE SG 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N -0.251 115.449 115.700 0.000 0.000 2.599 2 S HA 0.448 4.917 4.470 -0.002 0.000 0.287 2 S C -0.610 173.988 174.600 -0.003 0.000 1.105 2 S CA -0.447 57.753 58.200 -0.001 0.000 0.899 2 S CB 2.249 65.449 63.200 0.000 0.000 1.100 2 S HN -0.187 8.124 8.310 0.001 0.000 0.482 3 S N 0.345 116.041 115.700 -0.007 0.000 2.979 3 S HA 0.367 4.831 4.470 -0.010 0.000 0.243 3 S C 0.309 174.899 174.600 -0.017 0.000 1.036 3 S CA 0.347 58.541 58.200 -0.011 0.000 0.846 3 S CB 0.908 64.102 63.200 -0.010 0.000 0.806 3 S HN 0.815 9.121 8.310 -0.006 0.000 0.568 4 G N 0.057 108.848 108.800 -0.016 0.000 2.350 4 G HA2 0.010 3.960 3.960 -0.017 0.000 0.085 4 G HA3 0.010 3.952 3.960 -0.030 0.000 0.085 4 G C -1.315 173.574 174.900 -0.018 0.000 1.159 4 G CA -0.160 44.927 45.100 -0.021 0.000 1.146 4 G HN -0.232 8.050 8.290 -0.012 0.000 0.449 5 S N 0.521 116.207 115.700 -0.023 0.000 5.037 5 S HA 0.057 4.517 4.470 -0.016 0.000 0.158 5 S C -0.928 173.658 174.600 -0.024 0.000 1.095 5 S CA -0.027 58.162 58.200 -0.019 0.000 1.338 5 S CB 1.012 64.204 63.200 -0.014 0.000 1.762 5 S HN 0.202 8.493 8.310 -0.031 0.000 0.498 6 S N 1.858 117.540 115.700 -0.030 0.000 2.537 6 S HA 0.323 4.775 4.470 -0.029 0.000 0.301 6 S C -1.706 172.862 174.600 -0.053 0.000 1.092 6 S CA -0.249 57.930 58.200 -0.034 0.000 1.048 6 S CB 0.842 64.025 63.200 -0.028 0.000 1.053 6 S HN -0.226 8.065 8.310 -0.031 0.000 0.501 7 G N -0.167 108.600 108.800 -0.055 0.000 2.466 7 G HA2 0.462 4.633 3.960 -0.100 0.000 0.291 7 G HA3 0.462 4.373 3.960 -0.083 0.000 0.291 7 G C -2.355 172.507 174.900 -0.062 0.000 1.460 7 G CA 0.168 45.222 45.100 -0.077 0.000 0.791 7 G HN -0.187 8.078 8.290 -0.043 0.000 0.505 8 M N -2.508 117.046 119.600 -0.075 0.000 2.446 8 M HA 0.458 4.912 4.480 -0.042 0.000 0.294 8 M C -2.327 173.938 176.300 -0.057 0.000 1.158 8 M CA -1.245 54.019 55.300 -0.060 0.000 0.899 8 M CB 4.204 36.763 32.600 -0.068 0.000 1.687 8 M HN 0.855 8.978 8.290 -0.101 0.106 0.455 9 L N 3.481 124.684 121.223 -0.032 0.000 2.360 9 L HA 0.267 4.748 4.340 -0.007 -0.145 0.276 9 L C -1.071 175.788 176.870 -0.019 0.000 1.121 9 L CA 0.270 55.102 54.840 -0.013 0.000 0.845 9 L CB 1.160 43.220 42.059 0.003 0.000 1.143 9 L HN -0.010 8.488 8.230 -0.024 -0.282 0.452 10 I N 8.319 128.887 120.570 -0.003 0.000 2.448 10 I HA 0.368 4.649 4.170 -0.028 -0.127 0.281 10 I C -0.865 175.297 176.117 0.076 0.000 1.027 10 I CA -1.825 59.469 61.300 -0.009 0.000 1.111 10 I CB 0.579 38.482 38.000 -0.162 0.000 1.236 10 I HN 1.341 9.452 8.210 0.027 0.115 0.452 11 T N 10.057 124.643 114.554 0.054 0.000 2.817 11 T HA 0.152 4.608 4.350 -0.014 -0.115 0.293 11 T C -1.137 173.560 174.700 -0.004 0.000 0.964 11 T CA 0.917 63.028 62.100 0.017 0.000 1.085 11 T CB 0.796 69.683 68.868 0.032 0.000 0.921 11 T HN 0.999 9.158 8.240 0.049 0.110 0.502 12 V N 6.399 126.171 119.914 -0.238 0.000 2.628 12 V HA 0.499 4.757 4.120 -0.073 -0.182 0.306 12 V C -1.790 174.066 176.094 -0.397 0.000 1.045 12 V CA -2.082 59.998 62.300 -0.366 0.000 0.905 12 V CB 2.572 33.956 31.823 -0.731 0.000 0.997 12 V HN 1.123 8.963 8.190 -0.401 0.109 0.436 13 Y N 6.189 126.337 120.300 -0.253 0.000 2.402 13 Y HA 0.367 4.942 4.550 -0.155 -0.118 0.325 13 Y C -0.811 175.053 175.900 -0.059 0.000 1.009 13 Y CA -1.298 56.719 58.100 -0.138 0.000 1.278 13 Y CB 2.012 40.431 38.460 -0.068 0.000 1.105 13 Y HN 0.388 8.690 8.280 0.037 0.000 0.476 14 C N 7.442 126.783 119.300 0.068 0.000 2.604 14 C HA 0.536 5.298 4.460 0.134 -0.222 0.396 14 C C -0.433 174.670 174.990 0.188 0.000 1.282 14 C CA 0.611 59.712 59.018 0.137 0.000 2.292 14 C CB 1.706 29.537 27.740 0.152 0.000 2.633 14 C HN 0.960 9.044 8.230 -0.071 0.103 0.620 15 V N 0.248 120.252 119.914 0.149 0.000 4.822 15 V HA 0.140 4.369 4.120 0.182 0.000 0.163 15 V C 0.763 176.908 176.094 0.085 0.000 0.972 15 V CA -0.620 61.762 62.300 0.137 0.000 1.430 15 V CB -0.244 31.645 31.823 0.110 0.000 2.168 15 V HN 0.138 8.398 8.190 0.116 0.000 0.434 16 R N 1.479 122.017 120.500 0.063 0.000 2.410 16 R HA -0.368 3.997 4.340 0.041 0.000 0.207 16 R C 1.715 178.040 176.300 0.041 0.000 1.020 16 R CA 3.134 59.260 56.100 0.044 0.000 0.796 16 R CB -0.197 30.123 30.300 0.035 0.000 0.771 16 R HN 0.182 8.489 8.270 0.060 0.000 0.435 17 R N -6.888 113.634 120.500 0.037 0.000 4.000 17 R HA -0.292 4.152 4.340 0.028 -0.088 0.362 17 R C -1.380 174.932 176.300 0.020 0.000 1.183 17 R CA 1.150 57.268 56.100 0.030 0.000 1.011 17 R CB -1.457 28.865 30.300 0.036 0.000 1.501 17 R HN 0.335 8.627 8.270 0.037 0.000 0.553 18 D N -4.338 116.073 120.400 0.020 0.000 2.873 18 D HA -0.281 4.368 4.640 0.014 0.000 0.228 18 D C -0.479 175.830 176.300 0.014 0.000 1.122 18 D CA 0.791 54.800 54.000 0.014 0.000 0.758 18 D CB -0.368 40.438 40.800 0.009 0.000 1.094 18 D HN 0.173 8.498 8.370 0.023 0.058 0.434 19 L N -3.414 117.821 121.223 0.020 0.000 2.719 19 L HA -0.328 4.026 4.340 0.024 0.000 0.708 19 L C -1.296 175.584 176.870 0.017 0.000 1.102 19 L CA 1.379 56.231 54.840 0.019 0.000 1.378 19 L CB -0.808 41.259 42.059 0.015 0.000 2.051 19 L HN 0.093 8.239 8.230 0.024 0.099 0.945 20 T N 2.003 116.571 114.554 0.023 0.000 3.870 20 T HA 0.029 4.387 4.350 0.012 0.000 0.278 20 T C -1.358 173.355 174.700 0.022 0.000 0.880 20 T CA 0.272 62.383 62.100 0.017 0.000 1.182 20 T CB 1.455 70.330 68.868 0.012 0.000 1.010 20 T HN 0.188 8.447 8.240 0.031 0.000 0.424 21 E N 0.786 121.007 120.200 0.034 0.000 7.054 21 E HA -0.375 4.191 4.350 0.058 -0.181 0.352 21 E C -2.455 174.136 176.600 -0.014 0.000 0.918 21 E CA 1.121 57.542 56.400 0.035 0.000 1.185 21 E CB -0.007 29.732 29.700 0.064 0.000 0.924 21 E HN -0.098 8.287 8.360 0.040 0.000 0.289 22 V N 3.180 123.082 119.914 -0.020 0.000 2.962 22 V HA 0.299 4.386 4.120 -0.056 0.000 0.313 22 V C -2.422 173.615 176.094 -0.095 0.000 1.099 22 V CA -1.515 60.779 62.300 -0.010 0.000 0.971 22 V CB 4.454 36.329 31.823 0.086 0.000 1.028 22 V HN 0.004 8.205 8.190 0.019 0.000 0.430 23 T N 8.082 122.572 114.554 -0.108 0.000 2.890 23 T HA 0.770 5.053 4.350 -0.395 -0.171 0.295 23 T C -0.964 173.760 174.700 0.041 0.000 0.993 23 T CA -0.695 61.251 62.100 -0.257 0.000 0.979 23 T CB 0.719 69.257 68.868 -0.550 0.000 0.967 23 T HN -0.062 8.152 8.240 -0.043 0.000 0.441 24 F N 4.465 124.371 119.950 -0.074 0.000 2.643 24 F HA 0.621 5.132 4.527 -0.027 0.000 0.314 24 F C -2.376 173.440 175.800 0.026 0.000 1.096 24 F CA -2.419 55.567 58.000 -0.023 0.000 0.953 24 F CB 2.858 41.844 39.000 -0.023 0.000 1.345 24 F HN 0.268 8.100 8.300 -0.780 0.000 0.468 25 S N 0.031 115.836 115.700 0.174 0.000 2.681 25 S HA 0.500 5.092 4.470 0.033 -0.102 0.299 25 S C -1.497 173.227 174.600 0.206 0.000 1.113 25 S CA -1.295 56.972 58.200 0.113 0.000 1.013 25 S CB 1.782 65.029 63.200 0.078 0.000 1.076 25 S HN 0.217 8.662 8.310 0.225 0.000 0.534 26 L N -0.982 120.343 121.223 0.170 0.000 2.466 26 L HA 0.360 4.803 4.340 0.171 0.000 0.258 26 L C -1.776 175.155 176.870 0.102 0.000 0.973 26 L CA -0.441 54.513 54.840 0.190 0.000 0.826 26 L CB 4.798 47.051 42.059 0.323 0.000 1.372 26 L HN 0.324 8.536 8.230 0.126 0.094 0.409 27 Q N 3.287 123.121 119.800 0.057 0.000 2.381 27 Q HA 0.512 5.010 4.340 -0.020 -0.170 0.263 27 Q C -0.958 174.989 176.000 -0.088 0.000 1.030 27 Q CA -0.984 54.809 55.803 -0.016 0.000 0.772 27 Q CB 1.015 29.741 28.738 -0.021 0.000 1.232 27 Q HN 0.280 8.590 8.270 0.066 0.000 0.476 28 V N 1.183 121.014 119.914 -0.139 0.000 3.139 28 V HA 0.495 4.334 4.120 -0.469 0.000 0.310 28 V C -2.356 173.563 176.094 -0.291 0.000 1.260 28 V CA -3.270 58.839 62.300 -0.318 0.000 1.064 28 V CB 3.343 35.032 31.823 -0.223 0.000 1.160 28 V HN 0.204 8.329 8.190 -0.109 0.000 0.470 29 N N -1.146 117.330 118.700 -0.373 0.000 2.432 29 N HA 0.497 5.150 4.740 -0.145 0.000 0.292 29 N C -0.933 174.548 175.510 -0.048 0.000 1.193 29 N CA -2.549 50.399 53.050 -0.171 0.000 0.878 29 N CB 0.549 38.956 38.487 -0.133 0.000 1.252 29 N HN 0.120 8.105 8.380 -0.658 0.000 0.520 30 P HA 0.092 4.488 4.420 -0.039 0.000 0.229 30 P C -0.970 176.339 177.300 0.016 0.000 1.160 30 P CA 1.430 64.518 63.100 -0.020 0.000 0.777 30 P CB 0.616 32.300 31.700 -0.028 0.000 0.814 31 D N -3.253 117.181 120.400 0.057 0.000 2.587 31 D HA 0.087 4.739 4.640 0.021 0.000 0.233 31 D C -2.054 174.349 176.300 0.171 0.000 1.213 31 D CA -0.499 53.542 54.000 0.069 0.000 0.827 31 D CB -0.771 40.061 40.800 0.053 0.000 1.006 31 D HN 0.124 8.491 8.370 0.057 0.037 0.490 32 F N 0.780 120.703 119.950 -0.045 0.000 2.388 32 F HA 0.147 4.665 4.527 -0.015 0.000 0.358 32 F C -1.150 174.644 175.800 -0.010 0.000 1.122 32 F CA -1.745 56.244 58.000 -0.019 0.000 1.056 32 F CB 1.977 40.975 39.000 -0.002 0.000 1.155 32 F HN -0.888 7.461 8.300 0.224 0.085 0.461 33 E N 5.930 126.027 120.200 -0.172 0.000 2.492 33 E HA -0.277 4.102 4.350 -0.091 -0.083 0.266 33 E C 0.716 177.320 176.600 0.008 0.000 1.047 33 E CA 1.350 57.678 56.400 -0.121 0.000 0.968 33 E CB 0.231 29.818 29.700 -0.188 0.000 0.960 33 E HN 0.563 8.734 8.360 -0.316 0.000 0.452 34 L N 4.338 125.619 121.223 0.097 0.000 2.012 34 L HA -0.286 4.250 4.340 0.327 0.000 0.210 34 L C 1.421 178.410 176.870 0.198 0.000 1.073 34 L CA 2.892 57.877 54.840 0.241 0.000 0.748 34 L CB -0.533 41.720 42.059 0.325 0.000 0.891 34 L HN 0.842 9.003 8.230 0.062 0.106 0.431 35 S N -1.538 114.221 115.700 0.098 0.000 2.392 35 S HA -0.472 4.041 4.470 0.072 0.000 0.232 35 S C 2.018 176.637 174.600 0.032 0.000 1.041 35 S CA 3.873 62.106 58.200 0.056 0.000 1.026 35 S CB -0.923 62.295 63.200 0.029 0.000 0.845 35 S HN -0.195 8.161 8.310 0.077 0.000 0.465 36 N N 1.784 120.466 118.700 -0.031 0.000 2.084 36 N HA -0.202 4.488 4.740 -0.083 0.000 0.190 36 N C 1.752 177.389 175.510 0.213 0.000 1.030 36 N CA 2.480 55.482 53.050 -0.080 0.000 0.849 36 N CB -0.644 37.439 38.487 -0.674 0.000 1.012 36 N HN -0.907 7.314 8.380 -0.082 0.110 0.423 37 F N 0.933 120.970 119.950 0.144 0.000 2.269 37 F HA -0.266 4.424 4.527 0.272 0.000 0.301 37 F C 1.493 177.377 175.800 0.140 0.000 1.082 37 F CA 2.273 60.390 58.000 0.195 0.000 1.360 37 F CB 0.014 39.110 39.000 0.159 0.000 1.041 37 F HN -0.448 8.004 8.300 0.386 0.079 0.512 38 R N -0.927 119.567 120.500 -0.010 0.000 2.062 38 R HA -0.376 3.785 4.340 -0.299 0.000 0.229 38 R C 2.298 178.562 176.300 -0.060 0.000 1.128 38 R CA 3.469 59.498 56.100 -0.120 0.000 0.960 38 R CB -0.014 30.269 30.300 -0.028 0.000 0.855 38 R HN -0.215 7.971 8.270 0.113 0.152 0.432 39 V N 0.539 120.457 119.914 0.007 0.000 2.380 39 V HA -0.460 3.831 4.120 0.001 -0.171 0.251 39 V C 2.480 178.591 176.094 0.028 0.000 1.063 39 V CA 3.781 66.093 62.300 0.019 0.000 1.055 39 V CB -0.335 31.508 31.823 0.034 0.000 0.657 39 V HN -0.223 7.985 8.190 0.030 0.000 0.455 40 L N -1.279 119.985 121.223 0.067 0.000 2.005 40 L HA -0.324 4.067 4.340 0.084 0.000 0.207 40 L C 1.869 178.760 176.870 0.036 0.000 1.072 40 L CA 3.354 58.248 54.840 0.091 0.000 0.744 40 L CB -0.064 42.119 42.059 0.205 0.000 0.895 40 L HN -0.476 7.717 8.230 0.099 0.096 0.433 41 C N -2.944 116.344 119.300 -0.020 0.000 2.419 41 C HA -0.382 4.262 4.460 0.308 0.000 0.283 41 C C 2.144 177.123 174.990 -0.018 0.000 1.373 41 C CA 4.458 63.516 59.018 0.066 0.000 1.781 41 C CB -1.026 26.662 27.740 -0.086 0.000 1.886 41 C HN -0.226 7.921 8.230 -0.139 0.000 0.520 42 E N 0.412 120.586 120.200 -0.044 0.000 2.371 42 E HA -0.087 4.361 4.350 -0.048 -0.127 0.194 42 E C 0.894 177.454 176.600 -0.068 0.000 1.012 42 E CA 1.970 58.341 56.400 -0.049 0.000 0.860 42 E CB -0.257 29.425 29.700 -0.031 0.000 0.811 42 E HN 0.368 8.528 8.360 -0.040 0.176 0.502 43 L N -1.547 119.635 121.223 -0.069 0.000 2.298 43 L HA -0.093 4.208 4.340 -0.064 0.000 0.209 43 L C 1.724 178.507 176.870 -0.144 0.000 1.084 43 L CA 2.445 57.241 54.840 -0.074 0.000 0.816 43 L CB 0.366 42.407 42.059 -0.030 0.000 0.967 43 L HN -0.101 7.905 8.230 -0.049 0.194 0.460 44 E N -0.660 119.397 120.200 -0.238 0.000 2.022 44 E HA -0.091 4.074 4.350 -0.308 0.000 0.190 44 E C 1.931 178.175 176.600 -0.593 0.000 0.973 44 E CA 2.334 58.460 56.400 -0.456 0.000 0.816 44 E CB 0.485 29.774 29.700 -0.685 0.000 0.781 44 E HN -0.092 8.150 8.360 -0.197 0.000 0.456 45 S N -3.092 112.153 115.700 -0.758 0.000 2.345 45 S HA -0.211 3.938 4.470 -0.534 0.000 0.220 45 S C 1.395 175.870 174.600 -0.208 0.000 1.031 45 S CA 2.079 59.998 58.200 -0.469 0.000 0.996 45 S CB 1.225 64.329 63.200 -0.159 0.000 0.882 45 S HN -0.307 7.531 8.310 -0.787 0.000 0.445 46 G N -0.182 108.528 108.800 -0.150 0.000 2.316 46 G HA2 -0.318 3.736 3.960 -0.087 0.000 0.203 46 G HA3 -0.318 3.593 3.960 -0.082 0.000 0.203 46 G C -0.593 174.278 174.900 -0.049 0.000 0.999 46 G CA -0.515 44.532 45.100 -0.088 0.000 0.649 46 G HN -0.675 7.452 8.290 -0.153 0.071 0.489 47 V N 3.716 123.610 119.914 -0.032 0.000 2.843 47 V HA -0.136 3.979 4.120 -0.008 0.000 0.305 47 V C -1.823 174.262 176.094 -0.015 0.000 1.120 47 V CA -0.500 61.794 62.300 -0.010 0.000 1.254 47 V CB 0.269 32.100 31.823 0.014 0.000 0.901 47 V HN -0.549 7.560 8.190 -0.033 0.060 0.503 48 P HA 0.162 4.856 4.420 -0.012 -0.282 0.276 48 P C 0.132 177.428 177.300 -0.006 0.000 1.243 48 P CA -0.787 62.308 63.100 -0.009 0.000 0.768 48 P CB 0.569 32.266 31.700 -0.005 0.000 0.856 49 A N 6.058 128.873 122.820 -0.008 0.000 1.971 49 A HA -0.397 3.913 4.320 -0.015 0.000 0.222 49 A C 2.014 179.600 177.584 0.003 0.000 1.182 49 A CA 3.140 55.174 52.037 -0.006 0.000 0.649 49 A CB -0.520 18.479 19.000 -0.002 0.000 0.818 49 A HN 0.587 9.115 8.150 -0.010 -0.384 0.458 50 E N -3.783 116.419 120.200 0.004 0.000 2.051 50 E HA -0.278 4.079 4.350 0.011 0.000 0.192 50 E C 0.650 177.255 176.600 0.008 0.000 0.991 50 E CA 2.335 58.740 56.400 0.007 0.000 0.799 50 E CB -0.253 29.450 29.700 0.005 0.000 0.748 50 E HN 0.404 8.756 8.360 0.001 0.009 0.449 51 E N -3.810 116.394 120.200 0.006 0.000 2.394 51 E HA 0.078 4.434 4.350 0.010 0.000 0.191 51 E C -1.618 174.988 176.600 0.009 0.000 1.044 51 E CA -1.109 55.296 56.400 0.008 0.000 0.939 51 E CB -0.206 29.498 29.700 0.007 0.000 1.089 51 E HN -0.277 7.987 8.360 0.003 0.097 0.456 52 A N 0.175 122.999 122.820 0.006 0.000 2.258 52 A HA 0.368 4.693 4.320 0.008 0.000 0.316 52 A C -1.820 175.767 177.584 0.005 0.000 1.279 52 A CA -1.242 50.795 52.037 0.001 0.000 0.876 52 A CB 1.573 20.562 19.000 -0.018 0.000 1.170 52 A HN -0.413 7.529 8.150 0.005 0.212 0.520 53 Q N 2.910 122.717 119.800 0.012 0.000 2.248 53 Q HA 0.305 4.659 4.340 0.023 0.000 0.263 53 Q C -1.527 174.487 176.000 0.023 0.000 1.007 53 Q CA -1.032 54.782 55.803 0.020 0.000 0.877 53 Q CB 4.165 32.916 28.738 0.023 0.000 1.315 53 Q HN -0.003 8.276 8.270 0.016 0.000 0.454 54 I N 1.693 122.284 120.570 0.036 0.000 2.497 54 I HA 0.354 4.731 4.170 0.077 -0.160 0.284 54 I C -1.827 174.317 176.117 0.044 0.000 1.060 54 I CA -0.679 60.660 61.300 0.066 0.000 1.071 54 I CB 2.888 40.962 38.000 0.124 0.000 1.216 54 I HN 0.484 8.712 8.210 0.029 0.000 0.442 55 V N 7.683 127.638 119.914 0.068 0.000 2.427 55 V HA 0.240 4.377 4.120 0.029 0.000 0.286 55 V C -1.842 174.332 176.094 0.132 0.000 1.034 55 V CA -0.769 61.565 62.300 0.056 0.000 0.893 55 V CB 1.571 33.410 31.823 0.027 0.000 0.982 55 V HN 0.467 8.706 8.190 0.083 0.000 0.452 56 Y N 6.853 127.100 120.300 -0.087 0.000 2.552 56 Y HA 0.264 4.779 4.550 -0.059 0.000 0.337 56 Y C -0.847 175.009 175.900 -0.073 0.000 1.094 56 Y CA -0.294 57.754 58.100 -0.086 0.000 1.028 56 Y CB 4.434 42.808 38.460 -0.143 0.000 1.321 56 Y HN 0.655 8.875 8.280 0.075 0.105 0.456 57 M N 4.160 123.427 119.600 -0.555 0.000 2.856 57 M HA -0.499 3.719 4.480 -0.436 0.000 0.189 57 M C -0.818 175.383 176.300 -0.165 0.000 0.612 57 M CA 1.889 56.975 55.300 -0.356 0.000 0.673 57 M CB -1.029 31.455 32.600 -0.194 0.000 2.440 57 M HN 1.071 8.789 8.290 -0.953 0.000 0.437 58 E N -5.704 114.414 120.200 -0.137 0.000 4.202 58 E HA -0.415 3.886 4.350 -0.081 0.000 0.388 58 E C -0.991 175.582 176.600 -0.046 0.000 0.580 58 E CA 1.121 57.472 56.400 -0.082 0.000 1.386 58 E CB -0.351 29.303 29.700 -0.076 0.000 1.836 58 E HN 0.125 8.344 8.360 -0.156 0.048 0.378 59 Q N -1.045 118.734 119.800 -0.034 0.000 2.282 59 Q HA 0.225 4.559 4.340 -0.011 0.000 0.260 59 Q C -1.110 174.887 176.000 -0.005 0.000 0.964 59 Q CA -1.278 54.519 55.803 -0.010 0.000 0.880 59 Q CB 1.867 30.607 28.738 0.004 0.000 1.286 59 Q HN -0.265 7.793 8.270 -0.045 0.186 0.445 60 L N 4.420 125.641 121.223 -0.003 0.000 2.410 60 L HA 0.004 4.343 4.340 -0.002 0.000 0.273 60 L C -0.979 175.879 176.870 -0.019 0.000 1.152 60 L CA 0.500 55.338 54.840 -0.004 0.000 0.855 60 L CB 0.800 42.862 42.059 0.005 0.000 1.129 60 L HN 0.366 8.596 8.230 -0.000 0.000 0.463 61 L N 7.659 128.847 121.223 -0.058 0.000 2.325 61 L HA 0.163 4.431 4.340 -0.120 0.000 0.284 61 L C 0.043 176.917 176.870 0.006 0.000 1.089 61 L CA 0.183 54.952 54.840 -0.119 0.000 0.836 61 L CB -0.537 41.305 42.059 -0.363 0.000 1.184 61 L HN 0.981 9.066 8.230 -0.047 0.116 0.444 62 T N 0.785 115.377 114.554 0.063 0.000 3.278 62 T HA 0.245 4.636 4.350 0.067 0.000 0.246 62 T C -0.941 173.834 174.700 0.126 0.000 1.281 62 T CA -1.251 60.897 62.100 0.080 0.000 1.281 62 T CB -0.127 68.776 68.868 0.058 0.000 1.064 62 T HN 0.192 8.479 8.240 0.079 0.000 0.628 63 D N 1.590 122.101 120.400 0.185 0.000 2.548 63 D HA 0.066 4.792 4.640 0.144 0.000 0.214 63 D C -1.339 175.102 176.300 0.235 0.000 1.345 63 D CA -0.197 53.930 54.000 0.212 0.000 0.945 63 D CB 2.891 43.850 40.800 0.264 0.000 1.499 63 D HN -0.786 7.650 8.370 0.190 0.049 0.579 64 D N 0.628 121.130 120.400 0.170 0.000 2.333 64 D HA -0.110 4.636 4.640 0.177 0.000 0.208 64 D C 0.800 177.204 176.300 0.172 0.000 0.984 64 D CA 1.101 55.197 54.000 0.160 0.000 0.873 64 D CB 0.224 41.092 40.800 0.113 0.000 0.935 64 D HN 0.230 8.680 8.370 0.134 0.000 0.521 65 H N -0.755 118.331 119.070 0.028 0.000 2.436 65 H HA -0.083 4.462 4.556 -0.019 0.000 0.294 65 H C 0.086 175.383 175.328 -0.051 0.000 1.048 65 H CA 1.266 57.306 56.048 -0.014 0.000 1.353 65 H CB 0.906 30.659 29.762 -0.016 0.000 1.414 65 H HN -0.059 8.336 8.280 0.241 0.030 0.536 66 C N -2.067 117.237 119.300 0.006 0.000 2.700 66 C HA -0.049 4.266 4.460 -0.242 0.000 0.397 66 C C -0.879 173.983 174.990 -0.213 0.000 1.301 66 C CA -0.026 58.849 59.018 -0.238 0.000 2.219 66 C CB 1.494 28.896 27.740 -0.563 0.000 2.699 66 C HN 0.148 8.437 8.230 0.098 0.000 0.669 67 S N 2.605 118.117 115.700 -0.314 0.000 2.745 67 S HA 0.205 4.801 4.470 -0.057 -0.160 0.292 67 S C 0.861 175.401 174.600 -0.099 0.000 1.127 67 S CA -0.119 57.992 58.200 -0.147 0.000 1.007 67 S CB 1.873 65.003 63.200 -0.117 0.000 1.165 67 S HN 0.024 8.089 8.310 -0.409 0.000 0.544 68 L N 0.233 121.451 121.223 -0.008 0.000 2.071 68 L HA -0.008 4.388 4.340 0.093 0.000 0.201 68 L C 2.003 178.841 176.870 -0.053 0.000 1.076 68 L CA 2.558 57.385 54.840 -0.022 0.000 0.755 68 L CB -0.253 41.726 42.059 -0.133 0.000 0.915 68 L HN -0.174 8.061 8.230 0.009 0.000 0.445 69 G N -2.829 105.938 108.800 -0.055 0.000 2.469 69 G HA2 -0.419 3.517 3.960 -0.040 0.000 0.220 69 G HA3 -0.419 3.613 3.960 -0.036 -0.094 0.220 69 G C 1.120 175.993 174.900 -0.045 0.000 1.136 69 G CA 2.386 47.459 45.100 -0.044 0.000 0.759 69 G HN 0.313 8.464 8.290 -0.039 0.115 0.562 70 S N 0.759 116.400 115.700 -0.098 0.000 2.348 70 S HA -0.256 4.161 4.470 -0.088 0.000 0.221 70 S C 1.408 175.958 174.600 -0.084 0.000 1.033 70 S CA 2.510 60.626 58.200 -0.139 0.000 1.010 70 S CB -0.136 62.903 63.200 -0.268 0.000 0.891 70 S HN -0.685 7.541 8.310 -0.122 0.011 0.442 71 Y N -0.527 119.742 120.300 -0.052 0.000 2.207 71 Y HA -0.220 4.336 4.550 0.011 0.000 0.287 71 Y C 1.388 177.297 175.900 0.016 0.000 1.156 71 Y CA 1.661 59.739 58.100 -0.037 0.000 1.182 71 Y CB 0.687 39.058 38.460 -0.148 0.000 0.979 71 Y HN -0.876 7.294 8.280 -0.184 0.000 0.521 72 G N -4.051 104.826 108.800 0.129 0.000 2.330 72 G HA2 -0.296 3.717 3.960 0.088 0.000 0.125 72 G HA3 -0.296 3.798 3.960 0.222 0.000 0.125 72 G C -1.711 173.262 174.900 0.121 0.000 1.060 72 G CA -0.443 44.742 45.100 0.142 0.000 0.743 72 G HN -0.271 7.972 8.290 0.056 0.081 0.480 73 L N 1.189 122.372 121.223 -0.066 0.000 2.292 73 L HA 0.507 4.988 4.340 -0.024 -0.156 0.284 73 L C -0.549 176.296 176.870 -0.040 0.000 1.065 73 L CA 0.218 54.976 54.840 -0.137 0.000 0.806 73 L CB 1.245 43.083 42.059 -0.369 0.000 1.175 73 L HN -0.486 7.697 8.230 -0.079 0.000 0.431 74 K N 1.698 122.106 120.400 0.013 0.000 2.378 74 K HA 0.384 4.695 4.320 -0.016 0.000 0.244 74 K C -1.909 174.687 176.600 -0.007 0.000 1.039 74 K CA -2.500 53.790 56.287 0.004 0.000 0.863 74 K CB 3.630 36.148 32.500 0.029 0.000 1.326 74 K HN 0.819 9.670 8.250 0.070 -0.560 0.460 75 D N -0.507 119.887 120.400 -0.011 0.000 2.382 75 D HA -0.295 4.541 4.640 -0.024 -0.211 0.259 75 D C 1.159 177.461 176.300 0.004 0.000 1.224 75 D CA 1.239 55.231 54.000 -0.012 0.000 0.894 75 D CB -0.682 40.109 40.800 -0.014 0.000 1.127 75 D HN -0.087 8.277 8.370 -0.010 0.000 0.487 76 G N 5.241 114.045 108.800 0.008 0.000 2.145 76 G HA2 -0.428 3.543 3.960 0.018 0.000 0.176 76 G HA3 -0.428 3.541 3.960 0.016 0.000 0.176 76 G C -0.816 174.104 174.900 0.033 0.000 1.013 76 G CA -0.277 44.834 45.100 0.018 0.000 0.689 76 G HN 0.198 8.373 8.290 0.002 0.116 0.506 77 D N 0.108 120.535 120.400 0.045 0.000 2.268 77 D HA 0.319 5.008 4.640 0.083 0.000 0.249 77 D C -1.682 174.673 176.300 0.092 0.000 1.008 77 D CA -0.951 53.105 54.000 0.094 0.000 0.939 77 D CB 2.319 43.220 40.800 0.168 0.000 1.170 77 D HN -0.504 7.882 8.370 0.026 0.000 0.468 78 M N 0.386 120.058 119.600 0.120 0.000 2.464 78 M HA 0.599 5.303 4.480 0.098 -0.165 0.308 78 M C -2.085 174.311 176.300 0.160 0.000 1.127 78 M CA -1.301 54.064 55.300 0.108 0.000 0.913 78 M CB 3.408 36.049 32.600 0.068 0.000 1.689 78 M HN -0.013 8.352 8.290 0.125 0.000 0.445 79 V N -2.143 117.868 119.914 0.162 0.000 3.078 79 V HA 0.688 5.012 4.120 0.194 -0.087 0.311 79 V C -2.463 173.709 176.094 0.130 0.000 1.138 79 V CA -2.559 59.856 62.300 0.192 0.000 1.007 79 V CB 3.786 35.776 31.823 0.278 0.000 1.045 79 V HN 1.138 9.290 8.190 0.134 0.118 0.432 80 V N 1.162 121.137 119.914 0.103 0.000 2.483 80 V HA 0.259 4.600 4.120 0.141 -0.136 0.295 80 V C -1.450 174.691 176.094 0.078 0.000 1.035 80 V CA -1.168 61.184 62.300 0.087 0.000 0.896 80 V CB 1.427 33.264 31.823 0.023 0.000 0.986 80 V HN -0.211 8.041 8.190 0.103 0.000 0.447 81 L N 7.202 128.474 121.223 0.081 0.000 2.287 81 L HA 0.648 5.259 4.340 0.039 -0.248 0.287 81 L C -1.902 175.009 176.870 0.068 0.000 1.022 81 L CA -1.454 53.420 54.840 0.056 0.000 0.814 81 L CB 2.559 44.645 42.059 0.044 0.000 1.217 81 L HN 1.045 9.185 8.230 0.120 0.162 0.420 82 L N 4.239 125.491 121.223 0.047 0.000 2.305 82 L HA 0.284 4.655 4.340 0.053 0.000 0.284 82 L C -1.715 175.175 176.870 0.034 0.000 1.013 82 L CA -1.068 53.797 54.840 0.043 0.000 0.819 82 L CB 1.763 43.842 42.059 0.033 0.000 1.227 82 L HN 0.242 8.494 8.230 0.037 0.000 0.417 83 Q N 4.375 124.197 119.800 0.036 0.000 2.256 83 Q HA 0.505 5.123 4.340 0.024 -0.264 0.254 83 Q C -0.614 175.399 176.000 0.021 0.000 0.916 83 Q CA -0.933 54.886 55.803 0.027 0.000 0.932 83 Q CB 1.615 30.370 28.738 0.028 0.000 1.207 83 Q HN 0.346 8.641 8.270 0.042 0.000 0.426 84 K N 4.687 125.097 120.400 0.016 0.000 2.416 84 K HA 0.113 4.442 4.320 0.014 0.000 0.244 84 K C -1.256 175.350 176.600 0.011 0.000 1.044 84 K CA -1.833 54.462 56.287 0.013 0.000 0.972 84 K CB 1.470 33.977 32.500 0.013 0.000 1.286 84 K HN -0.107 8.152 8.250 0.015 0.000 0.500 85 D N -2.442 117.963 120.400 0.009 0.000 2.481 85 D HA 0.117 4.761 4.640 0.007 0.000 0.246 85 D C -1.372 174.931 176.300 0.006 0.000 1.109 85 D CA -0.733 53.271 54.000 0.007 0.000 0.845 85 D CB 0.465 41.269 40.800 0.007 0.000 1.160 85 D HN 0.012 8.387 8.370 0.009 0.000 0.534 86 N N 2.721 121.423 118.700 0.004 0.000 2.286 86 N HA 0.078 4.821 4.740 0.004 0.000 0.245 86 N C -0.086 175.425 175.510 0.002 0.000 1.363 86 N CA 0.215 53.267 53.050 0.004 0.000 0.822 86 N CB 1.233 39.722 38.487 0.004 0.000 1.345 86 N HN 0.343 8.841 8.380 0.004 -0.116 0.494 87 V N 0.986 120.902 119.914 0.002 0.000 3.217 87 V HA -0.165 3.955 4.120 0.000 0.000 0.264 87 V C 0.526 176.620 176.094 0.001 0.000 1.135 87 V CA 0.093 62.394 62.300 0.001 0.000 1.142 87 V CB 0.224 32.047 31.823 0.000 0.000 0.754 87 V HN -0.178 8.013 8.190 0.002 0.000 0.484 88 G N 0.077 108.878 108.800 0.001 0.000 2.195 88 G HA2 -0.194 3.767 3.960 0.001 0.000 0.256 88 G HA3 -0.194 3.766 3.960 0.001 0.000 0.256 88 G C -0.271 174.629 174.900 0.001 0.000 0.817 88 G CA 0.459 45.560 45.100 0.001 0.000 1.235 88 G HN -0.236 8.002 8.290 0.002 0.053 0.358 89 L N 4.002 125.225 121.223 0.001 0.000 2.657 89 L HA 0.140 4.480 4.340 0.000 0.000 0.239 89 L C -0.749 176.121 176.870 0.001 0.000 1.215 89 L CA -0.487 54.353 54.840 0.000 0.000 1.161 89 L CB -1.583 40.476 42.059 0.000 0.000 1.436 89 L HN -0.037 8.194 8.230 0.001 0.000 0.414 90 R N 4.149 124.649 120.500 0.000 0.000 2.734 90 R HA 0.291 4.632 4.340 0.001 0.000 0.268 90 R C -1.213 175.087 176.300 0.000 0.000 1.785 90 R CA -1.038 55.062 56.100 0.001 0.000 1.461 90 R CB -0.053 30.247 30.300 0.001 0.000 1.308 90 R HN -0.339 7.891 8.270 0.000 0.040 0.586 91 T N 1.178 115.732 114.554 0.000 0.000 0.541 91 T HA -0.158 4.192 4.350 -0.000 0.000 0.774 91 T C -1.724 172.975 174.700 -0.000 0.000 0.992 91 T CA -0.011 62.089 62.100 -0.000 0.000 4.077 91 T CB -0.179 68.689 68.868 -0.000 0.000 2.303 91 T HN -0.219 8.021 8.240 0.000 0.000 0.398 92 P HA 0.069 4.489 4.420 -0.001 0.000 0.260 92 P C -0.893 176.406 177.300 -0.001 0.000 1.651 92 P CA -0.487 62.612 63.100 -0.001 0.000 1.139 92 P CB -0.643 31.057 31.700 -0.001 0.000 1.756 93 G N 2.872 111.672 108.800 -0.000 0.000 2.372 93 G HA2 0.004 3.964 3.960 -0.000 0.000 0.286 93 G HA3 0.004 3.964 3.960 -0.000 0.000 0.286 93 G C -0.841 174.059 174.900 -0.001 0.000 1.153 93 G CA -0.069 45.031 45.100 -0.000 0.000 0.985 93 G HN -0.150 8.140 8.290 -0.000 0.000 0.429 94 R N 2.540 123.040 120.500 -0.001 0.000 3.179 94 R HA 0.073 4.412 4.340 -0.001 0.000 0.288 94 R C -1.923 174.376 176.300 -0.001 0.000 1.263 94 R CA 0.171 56.270 56.100 -0.001 0.000 1.013 94 R CB 1.684 31.983 30.300 -0.001 0.000 1.379 94 R HN 0.308 8.578 8.270 -0.001 0.000 0.367 95 T N 4.048 118.601 114.554 -0.001 0.000 2.993 95 T HA 0.405 4.755 4.350 -0.001 0.000 0.312 95 T C -2.011 172.689 174.700 -0.001 0.000 1.115 95 T CA -2.240 59.860 62.100 -0.001 0.000 1.027 95 T CB 0.726 69.594 68.868 -0.001 0.000 1.116 95 T HN -0.174 8.065 8.240 -0.001 0.000 0.464 96 P HA 0.307 4.726 4.420 -0.001 0.000 0.289 96 P C -1.417 175.882 177.300 -0.001 0.000 1.299 96 P CA -0.515 62.584 63.100 -0.001 0.000 0.766 96 P CB 0.555 32.254 31.700 -0.001 0.000 1.226 97 S N -2.038 113.661 115.700 -0.001 0.000 2.693 97 S HA 0.003 4.472 4.470 -0.001 0.000 0.276 97 S C -0.852 173.748 174.600 -0.001 0.000 1.192 97 S CA -0.629 57.571 58.200 -0.001 0.000 0.994 97 S CB 1.073 64.272 63.200 -0.001 0.000 1.012 97 S HN -0.166 8.144 8.310 -0.001 0.000 0.550 98 G N -0.231 108.569 108.800 -0.001 0.000 3.112 98 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.234 98 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.234 98 G C -2.045 172.855 174.900 -0.000 0.000 3.847 98 G CA -0.182 44.917 45.100 -0.000 0.000 0.449 98 G HN 0.022 8.311 8.290 -0.001 0.000 0.332 99 P HA 0.107 4.526 4.420 -0.000 0.000 0.215 99 P C 0.024 177.324 177.300 -0.000 0.000 1.160 99 P CA 0.047 63.147 63.100 -0.000 0.000 0.869 99 P CB 0.339 32.039 31.700 -0.000 0.000 0.782 100 S N -0.635 115.065 115.700 -0.000 0.000 2.573 100 S HA -0.118 4.351 4.470 -0.000 0.000 0.277 100 S C -0.519 174.081 174.600 -0.000 0.000 1.346 100 S CA -0.008 58.192 58.200 -0.000 0.000 1.034 100 S CB 0.503 63.703 63.200 -0.000 0.000 0.879 100 S HN -0.389 7.921 8.310 -0.000 0.000 0.528 101 S N 1.137 116.837 115.700 -0.000 0.000 3.098 101 S HA -0.184 4.286 4.470 -0.000 0.000 0.805 101 S C -1.284 173.316 174.600 -0.000 0.000 0.883 101 S CA 0.589 58.789 58.200 -0.000 0.000 1.384 101 S CB 0.382 63.582 63.200 -0.000 0.000 1.040 101 S HN 0.158 8.468 8.310 -0.000 0.000 0.525 102 G N 0.000 108.800 108.800 -0.000 0.000 5.446 102 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 102 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 102 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 102 G HN 0.000 8.290 8.290 -0.000 0.000 0.925