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 2elh_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMNI RMGTKGKRPL RSLTPRDKIH AIQRIHDGES KASVARDIGV DATA SEQUENCE PESTLRGWCK NEDKLRFMSR QSATDNLCAD ALGDKMD 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 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.900 174.900 0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 0.001 0.000 0.502 2 S N -0.179 115.522 115.700 0.001 0.000 2.592 2 S HA 0.488 4.958 4.470 0.001 0.000 0.275 2 S C -1.152 173.449 174.600 0.001 0.000 1.169 2 S CA -0.435 57.766 58.200 0.001 0.000 0.958 2 S CB 1.475 64.675 63.200 0.001 0.000 1.095 2 S HN 0.822 9.133 8.310 0.001 0.000 0.471 3 S N 1.344 117.045 115.700 0.001 0.000 2.618 3 S HA 0.854 5.324 4.470 0.001 0.000 0.277 3 S C -1.324 173.277 174.600 0.001 0.000 1.138 3 S CA -1.191 57.009 58.200 0.001 0.000 0.844 3 S CB 2.781 65.982 63.200 0.001 0.000 1.127 3 S HN 0.362 8.672 8.310 0.001 0.000 0.474 4 G N 0.573 109.374 108.800 0.001 0.000 3.541 4 G HA2 -0.085 3.876 3.960 0.001 0.000 0.236 4 G HA3 -0.085 3.876 3.960 0.001 0.000 0.236 4 G C -0.984 173.917 174.900 0.001 0.000 3.926 4 G CA -0.210 44.890 45.100 0.001 0.000 0.465 4 G HN 0.084 8.374 8.290 0.001 0.000 0.274 5 S N 1.811 117.512 115.700 0.001 0.000 2.519 5 S HA 0.287 4.757 4.470 0.001 0.000 0.245 5 S C 1.391 175.992 174.600 0.001 0.000 1.152 5 S CA -1.587 56.614 58.200 0.001 0.000 1.175 5 S CB 0.063 63.264 63.200 0.002 0.000 0.829 5 S HN 0.024 8.334 8.310 0.001 0.000 0.472 6 S N 1.591 117.292 115.700 0.001 0.000 2.356 6 S HA -0.079 4.392 4.470 0.001 0.000 0.223 6 S C 0.907 175.507 174.600 0.001 0.000 1.032 6 S CA 0.700 58.900 58.200 0.001 0.000 1.005 6 S CB 0.324 63.524 63.200 0.001 0.000 0.867 6 S HN -0.347 7.873 8.310 0.001 0.090 0.449 7 G N 2.698 111.499 108.800 0.001 0.000 2.755 7 G HA2 -0.249 3.712 3.960 0.001 0.000 0.686 7 G HA3 -0.249 3.712 3.960 0.001 0.000 0.686 7 G C -1.651 173.250 174.900 0.001 0.000 1.427 7 G CA -0.253 44.848 45.100 0.001 0.000 0.873 7 G HN 0.079 8.369 8.290 0.001 0.000 0.580 8 M N 0.006 119.607 119.600 0.000 0.000 2.324 8 M HA 0.154 4.634 4.480 0.000 0.000 0.288 8 M C -0.806 175.494 176.300 0.000 0.000 1.097 8 M CA 0.037 55.337 55.300 0.000 0.000 0.928 8 M CB 2.530 35.130 32.600 -0.000 0.000 1.648 8 M HN 0.004 8.294 8.290 0.000 0.000 0.460 9 N N 3.891 122.591 118.700 0.000 0.000 3.044 9 N HA 0.226 4.966 4.740 0.000 0.000 0.254 9 N C -0.755 174.755 175.510 0.000 0.000 1.253 9 N CA -0.153 52.897 53.050 0.000 0.000 0.944 9 N CB -0.346 38.141 38.487 0.001 0.000 1.217 9 N HN 0.189 8.570 8.380 0.000 0.000 0.498 10 I N 0.450 121.020 120.570 -0.000 0.000 2.785 10 I HA 0.113 4.283 4.170 -0.000 0.000 0.302 10 I C 0.142 176.258 176.117 -0.001 0.000 1.069 10 I CA -0.489 60.811 61.300 -0.001 0.000 1.045 10 I CB 2.493 40.492 38.000 -0.001 0.000 1.236 10 I HN -0.167 8.043 8.210 -0.001 0.000 0.429 11 R N 4.994 125.494 120.500 -0.001 0.000 2.825 11 R HA 0.193 4.532 4.340 -0.002 0.000 0.261 11 R C -0.627 175.672 176.300 -0.002 0.000 1.341 11 R CA -0.464 55.635 56.100 -0.001 0.000 1.353 11 R CB -1.379 28.921 30.300 -0.001 0.000 1.191 11 R HN 0.289 8.559 8.270 -0.001 0.000 0.590 12 M N 3.211 122.809 119.600 -0.002 0.000 2.114 12 M HA 0.011 4.490 4.480 -0.002 0.000 0.293 12 M C 0.486 176.784 176.300 -0.003 0.000 1.201 12 M CA 0.072 55.371 55.300 -0.002 0.000 1.107 12 M CB 1.183 33.781 32.600 -0.003 0.000 1.405 12 M HN -0.272 8.017 8.290 -0.002 0.000 0.486 13 G N -1.192 107.607 108.800 -0.003 0.000 2.720 13 G HA2 -0.117 3.841 3.960 -0.003 0.000 0.237 13 G HA3 -0.117 3.841 3.960 -0.003 0.000 0.237 13 G C 0.558 175.456 174.900 -0.004 0.000 1.239 13 G CA -0.338 44.761 45.100 -0.003 0.000 0.847 13 G HN 0.123 8.412 8.290 -0.003 0.000 0.593 14 T N -1.848 112.703 114.554 -0.005 0.000 4.029 14 T HA -0.124 4.223 4.350 -0.006 0.000 0.226 14 T C -0.933 173.763 174.700 -0.006 0.000 0.838 14 T CA 0.251 62.348 62.100 -0.006 0.000 0.907 14 T CB -1.889 66.975 68.868 -0.006 0.000 1.296 14 T HN 0.172 8.409 8.240 -0.004 0.000 0.711 15 K N 0.802 121.198 120.400 -0.006 0.000 2.580 15 K HA 0.075 4.391 4.320 -0.007 0.000 0.258 15 K C -1.959 174.637 176.600 -0.006 0.000 0.936 15 K CA -0.276 56.007 56.287 -0.006 0.000 0.852 15 K CB 1.636 34.133 32.500 -0.005 0.000 1.329 15 K HN -0.059 8.082 8.250 -0.005 0.106 0.430 16 G N 0.568 109.365 108.800 -0.006 0.000 2.733 16 G HA2 0.088 4.045 3.960 -0.005 0.000 0.297 16 G HA3 0.088 4.045 3.960 -0.005 0.000 0.297 16 G C -0.426 174.471 174.900 -0.006 0.000 1.452 16 G CA 0.257 45.354 45.100 -0.005 0.000 0.940 16 G HN -0.152 8.134 8.290 -0.007 0.000 0.547 17 K N 2.879 123.277 120.400 -0.005 0.000 3.216 17 K HA 0.141 4.458 4.320 -0.005 0.000 0.277 17 K C -0.911 175.686 176.600 -0.005 0.000 1.246 17 K CA -0.165 56.120 56.287 -0.005 0.000 1.227 17 K CB -0.939 31.559 32.500 -0.004 0.000 1.487 17 K HN 0.159 8.407 8.250 -0.004 0.000 0.341 18 R N -0.727 119.769 120.500 -0.005 0.000 2.663 18 R HA 0.367 4.704 4.340 -0.005 0.000 0.267 18 R C -2.837 173.459 176.300 -0.007 0.000 1.038 18 R CA -2.316 53.781 56.100 -0.006 0.000 0.886 18 R CB -0.722 29.575 30.300 -0.005 0.000 1.249 18 R HN -0.340 7.825 8.270 -0.006 0.101 0.463 19 P HA 0.176 4.589 4.420 -0.012 0.000 0.275 19 P C -1.059 176.234 177.300 -0.010 0.000 1.270 19 P CA -0.434 62.660 63.100 -0.010 0.000 0.791 19 P CB 0.912 32.606 31.700 -0.010 0.000 1.089 20 L N -0.715 120.500 121.223 -0.013 0.000 2.362 20 L HA 0.250 4.585 4.340 -0.010 0.000 0.275 20 L C 0.852 177.714 176.870 -0.013 0.000 0.998 20 L CA -0.774 54.059 54.840 -0.013 0.000 0.820 20 L CB 1.722 43.772 42.059 -0.015 0.000 1.270 20 L HN 0.007 8.228 8.230 -0.016 0.000 0.415 21 R N 1.177 121.672 120.500 -0.009 0.000 2.113 21 R HA -0.247 4.090 4.340 -0.005 0.000 0.244 21 R C 0.475 176.770 176.300 -0.009 0.000 1.142 21 R CA 1.964 58.060 56.100 -0.006 0.000 0.953 21 R CB -0.097 30.202 30.300 -0.001 0.000 0.860 21 R HN 0.275 8.541 8.270 -0.007 0.000 0.438 22 S N 0.696 116.388 115.700 -0.012 0.000 2.579 22 S HA -0.091 4.372 4.470 -0.012 0.000 0.275 22 S C -1.058 173.522 174.600 -0.033 0.000 1.345 22 S CA 0.345 58.534 58.200 -0.018 0.000 1.031 22 S CB 0.711 63.901 63.200 -0.017 0.000 0.892 22 S HN -0.461 7.838 8.310 -0.011 0.004 0.529 23 L N -0.210 120.984 121.223 -0.048 0.000 2.304 23 L HA 0.570 4.868 4.340 -0.071 0.000 0.268 23 L C -0.369 176.440 176.870 -0.102 0.000 1.010 23 L CA -1.330 53.462 54.840 -0.079 0.000 0.813 23 L CB 1.563 43.562 42.059 -0.101 0.000 1.315 23 L HN -0.075 8.130 8.230 -0.042 0.000 0.445 24 T N -5.029 109.447 114.554 -0.130 0.000 2.904 24 T HA 0.410 4.695 4.350 -0.108 0.000 0.290 24 T C -0.594 173.991 174.700 -0.192 0.000 1.018 24 T CA -2.446 59.571 62.100 -0.138 0.000 1.075 24 T CB 0.461 69.251 68.868 -0.131 0.000 0.986 24 T HN -0.162 7.997 8.240 -0.136 0.000 0.523 25 P HA -0.095 4.189 4.420 -0.226 0.000 0.223 25 P C 0.920 178.090 177.300 -0.216 0.000 1.151 25 P CA 1.817 64.805 63.100 -0.187 0.000 0.787 25 P CB 0.415 32.045 31.700 -0.117 0.000 0.788 26 R N -3.295 117.087 120.500 -0.197 0.000 2.115 26 R HA -0.248 4.027 4.340 -0.108 0.000 0.226 26 R C 0.698 176.754 176.300 -0.408 0.000 1.100 26 R CA 2.497 58.489 56.100 -0.179 0.000 0.980 26 R CB -0.730 29.520 30.300 -0.082 0.000 0.875 26 R HN -0.010 8.113 8.270 -0.175 0.042 0.445 27 D N -1.185 118.884 120.400 -0.551 0.000 2.116 27 D HA -0.330 3.478 4.640 -1.387 0.000 0.193 27 D C 1.668 177.617 176.300 -0.586 0.000 0.998 27 D CA 3.521 57.061 54.000 -0.766 0.000 0.836 27 D CB -0.144 40.372 40.800 -0.474 0.000 0.951 27 D HN -0.536 7.476 8.370 -0.399 0.119 0.449 28 K N -1.599 118.456 120.400 -0.576 0.000 2.063 28 K HA -0.280 3.535 4.320 -0.842 0.000 0.208 28 K C 2.622 179.055 176.600 -0.280 0.000 1.048 28 K CA 2.919 58.785 56.287 -0.701 0.000 0.928 28 K CB -0.132 31.700 32.500 -1.115 0.000 0.713 28 K HN -0.674 7.242 8.250 -0.556 0.000 0.442 29 I N -0.454 120.018 120.570 -0.164 0.000 2.163 29 I HA -0.640 3.555 4.170 0.042 0.000 0.243 29 I C 1.413 177.606 176.117 0.126 0.000 1.085 29 I CA 3.936 65.248 61.300 0.021 0.000 1.347 29 I CB -0.395 37.637 38.000 0.054 0.000 1.044 29 I HN -0.751 7.243 8.210 -0.230 0.077 0.408 30 H N -1.563 117.477 119.070 -0.050 0.000 2.272 30 H HA -0.509 4.039 4.556 -0.013 0.000 0.289 30 H C 2.082 177.412 175.328 0.004 0.000 1.100 30 H CA 3.009 59.043 56.048 -0.024 0.000 1.209 30 H CB -0.296 29.442 29.762 -0.041 0.000 1.348 30 H HN -0.337 8.037 8.280 0.157 0.000 0.481 31 A N -2.160 120.750 122.820 0.150 0.000 1.872 31 A HA -0.223 4.159 4.320 0.102 0.000 0.214 31 A C 1.772 179.420 177.584 0.107 0.000 1.187 31 A CA 2.389 54.496 52.037 0.117 0.000 0.614 31 A CB -0.598 18.484 19.000 0.136 0.000 0.826 31 A HN -0.634 7.587 8.150 0.118 0.000 0.442 32 I N -1.059 119.586 120.570 0.123 0.000 2.161 32 I HA -0.688 3.541 4.170 0.097 0.000 0.246 32 I C 2.044 178.227 176.117 0.110 0.000 1.048 32 I CA 3.739 65.111 61.300 0.119 0.000 1.314 32 I CB -0.331 37.764 38.000 0.159 0.000 1.014 32 I HN -0.287 7.945 8.210 0.117 0.048 0.418 33 Q N -1.367 118.521 119.800 0.148 0.000 1.993 33 Q HA -0.382 4.130 4.340 0.286 0.000 0.202 33 Q C 2.246 178.313 176.000 0.112 0.000 0.984 33 Q CA 3.051 58.955 55.803 0.169 0.000 0.837 33 Q CB -0.602 28.201 28.738 0.108 0.000 0.902 33 Q HN -0.286 8.056 8.270 0.132 0.007 0.423 34 R N -0.815 119.726 120.500 0.068 0.000 2.196 34 R HA -0.436 3.931 4.340 0.045 0.000 0.244 34 R C 2.488 178.800 176.300 0.021 0.000 1.121 34 R CA 3.163 59.289 56.100 0.043 0.000 0.930 34 R CB -0.803 29.521 30.300 0.039 0.000 0.890 34 R HN -0.667 7.646 8.270 0.072 0.000 0.435 35 I N -2.170 118.382 120.570 -0.030 0.000 2.113 35 I HA -0.466 3.838 4.170 -0.053 -0.167 0.242 35 I C 1.222 177.285 176.117 -0.090 0.000 1.057 35 I CA 3.633 64.873 61.300 -0.100 0.000 1.314 35 I CB -0.241 37.634 38.000 -0.209 0.000 1.022 35 I HN -0.682 7.517 8.210 -0.019 0.000 0.408 36 H N -4.010 115.083 119.070 0.038 0.000 2.353 36 H HA -0.285 4.289 4.556 0.028 0.000 0.300 36 H C 2.016 177.359 175.328 0.024 0.000 1.090 36 H CA 1.983 58.050 56.048 0.031 0.000 1.327 36 H CB 0.070 29.852 29.762 0.033 0.000 1.383 36 H HN -0.407 7.699 8.280 -0.175 0.069 0.508 37 D N -2.333 118.151 120.400 0.141 0.000 2.116 37 D HA -0.257 4.432 4.640 0.081 0.000 0.193 37 D C 1.338 177.672 176.300 0.056 0.000 0.998 37 D CA 2.240 56.289 54.000 0.082 0.000 0.836 37 D CB 0.939 41.774 40.800 0.059 0.000 0.951 37 D HN -0.069 8.199 8.370 0.142 0.187 0.449 38 G N -2.886 105.940 108.800 0.044 0.000 3.953 38 G HA2 -0.136 3.843 3.960 0.032 0.000 0.175 38 G HA3 -0.136 3.840 3.960 0.026 0.000 0.175 38 G C -0.343 174.567 174.900 0.016 0.000 0.875 38 G CA 0.248 45.365 45.100 0.029 0.000 0.908 38 G HN -0.077 8.238 8.290 0.041 0.000 0.367 39 E N 1.303 121.512 120.200 0.014 0.000 2.516 39 E HA -0.112 4.243 4.350 0.009 0.000 0.270 39 E C -0.691 175.907 176.600 -0.003 0.000 1.130 39 E CA 0.583 56.988 56.400 0.007 0.000 1.023 39 E CB 0.561 30.267 29.700 0.010 0.000 1.004 39 E HN -0.363 8.008 8.360 0.020 0.000 0.463 40 S N 1.408 117.106 115.700 -0.004 0.000 2.565 40 S HA 0.124 4.585 4.470 -0.014 0.000 0.290 40 S C 1.063 175.653 174.600 -0.016 0.000 1.150 40 S CA -0.761 57.433 58.200 -0.010 0.000 1.058 40 S CB 1.559 64.755 63.200 -0.006 0.000 1.032 40 S HN 0.229 8.539 8.310 0.001 0.000 0.510 41 K N 5.100 125.484 120.400 -0.026 0.000 2.052 41 K HA -0.413 3.886 4.320 -0.036 0.000 0.215 41 K C 1.809 178.395 176.600 -0.024 0.000 1.053 41 K CA 3.849 60.117 56.287 -0.032 0.000 0.934 41 K CB -0.467 32.009 32.500 -0.041 0.000 0.717 41 K HN 0.736 8.969 8.250 -0.027 0.000 0.450 42 A N -0.877 121.930 122.820 -0.021 0.000 1.877 42 A HA -0.250 4.056 4.320 -0.023 0.000 0.216 42 A C 1.774 179.354 177.584 -0.006 0.000 1.186 42 A CA 3.456 55.483 52.037 -0.017 0.000 0.620 42 A CB -1.061 17.930 19.000 -0.015 0.000 0.822 42 A HN 0.379 8.516 8.150 -0.021 0.000 0.443 43 S N -0.294 115.405 115.700 -0.002 0.000 2.368 43 S HA -0.359 4.114 4.470 0.005 0.000 0.226 43 S C 2.461 177.070 174.600 0.014 0.000 1.044 43 S CA 3.521 61.724 58.200 0.005 0.000 1.062 43 S CB -0.360 62.843 63.200 0.005 0.000 0.931 43 S HN -0.160 8.147 8.310 -0.005 0.000 0.440 44 V N 1.548 121.472 119.914 0.016 0.000 2.307 44 V HA -0.491 3.653 4.120 0.040 0.000 0.245 44 V C 1.156 177.278 176.094 0.047 0.000 1.045 44 V CA 3.890 66.212 62.300 0.036 0.000 1.024 44 V CB -0.276 31.572 31.823 0.041 0.000 0.651 44 V HN 0.144 8.339 8.190 0.008 0.000 0.449 45 A N -0.279 122.557 122.820 0.027 0.000 1.870 45 A HA -0.456 3.884 4.320 0.034 0.000 0.219 45 A C 2.203 179.803 177.584 0.027 0.000 1.224 45 A CA 3.337 55.384 52.037 0.017 0.000 0.650 45 A CB -0.765 18.219 19.000 -0.027 0.000 0.836 45 A HN 0.190 8.346 8.150 0.010 0.000 0.454 46 R N -3.302 117.208 120.500 0.015 0.000 2.096 46 R HA -0.360 3.989 4.340 0.015 0.000 0.235 46 R C 2.289 178.606 176.300 0.028 0.000 1.127 46 R CA 3.002 59.112 56.100 0.017 0.000 0.968 46 R CB -0.413 29.893 30.300 0.009 0.000 0.861 46 R HN -0.245 8.030 8.270 0.008 0.000 0.440 47 D N -0.480 119.940 120.400 0.034 0.000 2.204 47 D HA -0.256 4.402 4.640 0.030 0.000 0.189 47 D C 1.833 178.161 176.300 0.045 0.000 1.006 47 D CA 2.958 56.981 54.000 0.038 0.000 0.855 47 D CB 0.168 40.995 40.800 0.045 0.000 0.946 47 D HN -0.640 7.641 8.370 0.031 0.108 0.448 48 I N -7.260 113.348 120.570 0.063 0.000 2.703 48 I HA 0.133 4.336 4.170 0.055 0.000 0.259 48 I C 0.780 176.933 176.117 0.060 0.000 1.151 48 I CA 0.554 61.896 61.300 0.069 0.000 1.470 48 I CB 1.537 39.599 38.000 0.103 0.000 1.112 48 I HN -0.741 7.515 8.210 0.075 0.000 0.437 49 G N 1.212 110.045 108.800 0.055 0.000 2.629 49 G HA2 -0.260 3.767 3.960 0.028 0.000 0.154 49 G HA3 -0.260 3.723 3.960 0.037 0.000 0.154 49 G C -1.370 173.554 174.900 0.041 0.000 1.077 49 G CA -0.368 44.756 45.100 0.040 0.000 0.831 49 G HN -0.238 8.017 8.290 0.058 0.070 0.495 50 V N -2.663 117.271 119.914 0.034 0.000 2.962 50 V HA 0.574 4.699 4.120 0.008 0.000 0.313 50 V C -2.774 173.295 176.094 -0.040 0.000 1.099 50 V CA -4.099 58.205 62.300 0.005 0.000 0.971 50 V CB 1.918 33.754 31.823 0.022 0.000 1.028 50 V HN -0.282 7.818 8.190 0.034 0.111 0.430 51 P HA 0.126 4.513 4.420 -0.054 0.000 0.271 51 P C 0.617 177.847 177.300 -0.116 0.000 1.226 51 P CA -0.209 62.845 63.100 -0.076 0.000 0.765 51 P CB 0.850 32.507 31.700 -0.072 0.000 0.835 52 E N 4.071 124.216 120.200 -0.091 0.000 2.197 52 E HA -0.589 3.696 4.350 -0.107 0.000 0.205 52 E C 1.859 178.374 176.600 -0.141 0.000 1.029 52 E CA 4.191 60.529 56.400 -0.103 0.000 0.828 52 E CB -0.633 29.026 29.700 -0.069 0.000 0.737 52 E HN 0.651 8.972 8.360 -0.066 0.000 0.464 53 S N -1.588 114.035 115.700 -0.129 0.000 2.378 53 S HA -0.279 4.121 4.470 -0.117 0.000 0.221 53 S C 2.491 176.960 174.600 -0.218 0.000 1.037 53 S CA 3.420 61.537 58.200 -0.138 0.000 1.069 53 S CB -0.861 62.276 63.200 -0.105 0.000 1.006 53 S HN 0.054 8.275 8.310 -0.104 0.026 0.423 54 T N 3.872 118.266 114.554 -0.267 0.000 2.624 54 T HA -0.372 3.765 4.350 -0.355 0.000 0.268 54 T C 2.096 176.346 174.700 -0.750 0.000 1.041 54 T CA 2.997 64.837 62.100 -0.434 0.000 1.159 54 T CB -0.264 68.363 68.868 -0.401 0.000 0.863 54 T HN -0.600 7.515 8.240 -0.209 0.000 0.434 55 L N 1.339 122.128 121.223 -0.723 0.000 1.997 55 L HA -0.508 3.047 4.340 -1.308 0.000 0.227 55 L C 1.497 178.075 176.870 -0.486 0.000 1.087 55 L CA 3.361 57.762 54.840 -0.732 0.000 0.797 55 L CB -0.259 41.621 42.059 -0.299 0.000 0.902 55 L HN -0.600 7.323 8.230 -0.512 0.000 0.441 56 R N -3.310 117.020 120.500 -0.283 0.000 2.134 56 R HA -0.449 3.832 4.340 -0.098 0.000 0.248 56 R C 2.174 178.384 176.300 -0.150 0.000 1.143 56 R CA 2.902 58.907 56.100 -0.158 0.000 0.957 56 R CB -1.235 28.993 30.300 -0.119 0.000 0.867 56 R HN -0.280 7.835 8.270 -0.258 0.000 0.441 57 G N -1.533 107.113 108.800 -0.257 0.000 2.649 57 G HA2 -0.351 3.556 3.960 -0.088 0.000 0.220 57 G HA3 -0.351 3.485 3.960 -0.269 -0.038 0.220 57 G C 1.352 176.247 174.900 -0.007 0.000 1.189 57 G CA 2.181 47.175 45.100 -0.177 0.000 0.777 57 G HN 0.291 8.286 8.290 -0.334 0.095 0.602 58 W N 0.699 122.003 121.300 0.007 0.000 2.332 58 W HA -0.323 4.347 4.660 0.017 0.000 0.321 58 W C 1.721 178.256 176.519 0.026 0.000 1.219 58 W CA 1.251 58.604 57.345 0.014 0.000 1.277 58 W CB -0.963 28.502 29.460 0.008 0.000 1.161 58 W HN -0.613 7.220 8.180 -0.577 0.000 0.476 59 C N -0.690 118.757 119.300 0.246 0.000 2.392 59 C HA -0.635 3.940 4.460 0.192 0.000 0.276 59 C C 1.983 177.053 174.990 0.134 0.000 1.212 59 C CA 3.569 62.682 59.018 0.158 0.000 1.791 59 C CB -0.562 27.216 27.740 0.063 0.000 2.063 59 C HN -0.587 7.781 8.230 0.229 0.000 0.481 60 K N -1.772 118.686 120.400 0.096 0.000 1.985 60 K HA -0.297 4.064 4.320 0.068 0.000 0.210 60 K C 2.249 178.904 176.600 0.091 0.000 1.047 60 K CA 3.024 59.356 56.287 0.075 0.000 0.932 60 K CB 0.060 32.586 32.500 0.043 0.000 0.716 60 K HN -0.055 8.137 8.250 0.077 0.104 0.439 61 N N -1.457 117.310 118.700 0.112 0.000 2.370 61 N HA 0.003 4.793 4.740 0.085 0.000 0.198 61 N C 1.047 176.629 175.510 0.121 0.000 1.156 61 N CA 0.578 53.692 53.050 0.108 0.000 0.839 61 N CB -0.490 38.064 38.487 0.112 0.000 0.989 61 N HN -0.539 7.919 8.380 0.130 0.000 0.468 62 E N 2.057 122.342 120.200 0.142 0.000 2.136 62 E HA -0.586 3.854 4.350 0.149 0.000 0.202 62 E C 0.842 177.510 176.600 0.113 0.000 1.019 62 E CA 4.112 60.600 56.400 0.147 0.000 0.819 62 E CB -0.126 29.688 29.700 0.189 0.000 0.739 62 E HN 0.047 8.265 8.360 0.149 0.232 0.458 63 D N -0.609 119.848 120.400 0.095 0.000 2.269 63 D HA -0.395 4.283 4.640 0.064 0.000 0.191 63 D C 2.594 178.947 176.300 0.089 0.000 1.007 63 D CA 3.453 57.497 54.000 0.072 0.000 0.855 63 D CB -0.502 40.328 40.800 0.051 0.000 0.979 63 D HN 0.077 8.497 8.370 0.096 0.007 0.452 64 K N -1.155 119.300 120.400 0.091 0.000 2.026 64 K HA -0.236 4.165 4.320 0.135 0.000 0.208 64 K C 2.555 179.237 176.600 0.137 0.000 1.048 64 K CA 2.430 58.788 56.287 0.119 0.000 0.929 64 K CB -0.196 32.363 32.500 0.098 0.000 0.713 64 K HN -0.662 7.636 8.250 0.080 0.000 0.439 65 L N -0.768 120.514 121.223 0.099 0.000 2.064 65 L HA -0.533 3.830 4.340 0.039 0.000 0.216 65 L C 2.071 178.980 176.870 0.064 0.000 1.077 65 L CA 3.397 58.274 54.840 0.062 0.000 0.766 65 L CB -0.535 41.554 42.059 0.051 0.000 0.890 65 L HN -0.312 7.976 8.230 0.098 0.000 0.435 66 R N -2.889 117.668 120.500 0.096 0.000 2.117 66 R HA -0.372 4.010 4.340 0.070 0.000 0.243 66 R C 2.341 178.715 176.300 0.124 0.000 1.143 66 R CA 3.179 59.338 56.100 0.098 0.000 0.968 66 R CB -0.064 30.298 30.300 0.105 0.000 0.863 66 R HN 0.208 8.533 8.270 0.104 0.007 0.444 67 F N -1.330 118.625 119.950 0.008 0.000 2.746 67 F HA 0.102 4.631 4.527 0.004 0.000 0.297 67 F C 0.505 176.305 175.800 -0.000 0.000 1.113 67 F CA 0.316 58.319 58.000 0.004 0.000 1.367 67 F CB 1.051 40.054 39.000 0.005 0.000 1.111 67 F HN -0.235 8.097 8.300 0.265 0.127 0.590 68 M N 1.006 120.619 119.600 0.022 0.000 2.065 68 M HA -0.527 3.945 4.480 -0.014 0.000 0.259 68 M C 2.275 178.483 176.300 -0.154 0.000 1.069 68 M CA 4.123 59.395 55.300 -0.047 0.000 1.110 68 M CB 0.097 32.694 32.600 -0.004 0.000 1.328 68 M HN 0.224 8.302 8.290 0.098 0.271 0.405 69 S N -1.149 114.472 115.700 -0.132 0.000 2.393 69 S HA -0.428 3.974 4.470 -0.112 0.000 0.234 69 S C 1.784 176.270 174.600 -0.190 0.000 1.064 69 S CA 3.239 61.359 58.200 -0.133 0.000 1.088 69 S CB -0.368 62.778 63.200 -0.090 0.000 0.939 69 S HN -0.432 7.825 8.310 -0.088 0.000 0.448 70 R N -0.324 119.984 120.500 -0.319 0.000 2.112 70 R HA -0.237 3.947 4.340 -0.261 0.000 0.242 70 R C 0.004 176.129 176.300 -0.292 0.000 1.137 70 R CA 2.216 58.083 56.100 -0.388 0.000 0.944 70 R CB 0.254 30.080 30.300 -0.790 0.000 0.857 70 R HN -0.361 7.685 8.270 -0.365 0.005 0.435 71 Q N -4.380 115.239 119.800 -0.303 0.000 2.377 71 Q HA 0.265 4.532 4.340 -0.122 0.000 0.279 71 Q C -2.194 173.747 176.000 -0.098 0.000 1.049 71 Q CA -0.912 54.796 55.803 -0.158 0.000 0.825 71 Q CB 4.352 33.021 28.738 -0.116 0.000 1.401 71 Q HN -0.359 7.593 8.270 -0.404 0.076 0.404 72 S N -0.428 115.237 115.700 -0.057 0.000 2.575 72 S HA 0.259 4.717 4.470 -0.019 0.000 0.278 72 S C -0.275 174.315 174.600 -0.017 0.000 1.139 72 S CA -0.316 57.865 58.200 -0.033 0.000 0.954 72 S CB 1.228 64.402 63.200 -0.043 0.000 1.054 72 S HN 0.060 8.337 8.310 -0.055 0.000 0.483 73 A N 4.472 127.290 122.820 -0.002 0.000 1.859 73 A HA 0.281 4.600 4.320 -0.000 0.000 0.212 73 A C 0.600 178.184 177.584 -0.001 0.000 1.238 73 A CA 1.442 53.481 52.037 0.002 0.000 0.613 73 A CB -0.065 18.942 19.000 0.012 0.000 0.904 73 A HN 0.559 8.711 8.150 0.005 0.000 0.457 74 T N -2.634 111.921 114.554 0.002 0.000 2.770 74 T HA 0.062 4.409 4.350 -0.004 0.000 0.323 74 T C -2.344 172.359 174.700 0.005 0.000 1.683 74 T CA -0.358 61.742 62.100 0.001 0.000 1.024 74 T CB 0.620 69.490 68.868 0.003 0.000 1.557 74 T HN -0.733 7.511 8.240 0.006 0.000 0.494 75 D N 2.741 123.144 120.400 0.005 0.000 2.524 75 D HA 0.200 4.849 4.640 0.015 0.000 0.222 75 D C -1.138 175.171 176.300 0.016 0.000 1.142 75 D CA -0.238 53.768 54.000 0.011 0.000 0.973 75 D CB -1.680 39.126 40.800 0.009 0.000 1.025 75 D HN 0.197 8.568 8.370 0.001 0.000 0.519 76 N N 1.597 120.308 118.700 0.018 0.000 2.553 76 N HA 0.134 4.884 4.740 0.017 0.000 0.298 76 N C -1.760 173.763 175.510 0.022 0.000 1.596 76 N CA 0.061 53.122 53.050 0.018 0.000 0.910 76 N CB 0.303 38.799 38.487 0.014 0.000 1.336 76 N HN 0.049 8.441 8.380 0.019 0.000 0.497 77 L N 1.489 122.729 121.223 0.028 0.000 2.526 77 L HA 0.367 4.723 4.340 0.026 0.000 0.263 77 L C -1.725 175.169 176.870 0.039 0.000 0.943 77 L CA -0.634 54.224 54.840 0.031 0.000 0.859 77 L CB 2.117 44.197 42.059 0.034 0.000 1.313 77 L HN -0.269 7.979 8.230 0.030 0.000 0.406 78 C N 2.880 122.200 119.300 0.034 0.000 2.627 78 C HA 0.302 4.787 4.460 0.041 0.000 0.404 78 C C 0.603 175.619 174.990 0.044 0.000 1.340 78 C CA -1.099 57.941 59.018 0.036 0.000 1.758 78 C CB 0.694 28.448 27.740 0.023 0.000 2.501 78 C HN 0.222 8.469 8.230 0.027 0.000 0.588 79 A N 6.287 129.144 122.820 0.061 0.000 1.845 79 A HA -0.209 4.164 4.320 0.088 0.000 0.215 79 A C 0.061 177.662 177.584 0.028 0.000 1.195 79 A CA 1.774 53.855 52.037 0.074 0.000 0.616 79 A CB -0.073 19.005 19.000 0.129 0.000 0.832 79 A HN 0.323 8.514 8.150 0.068 0.000 0.443 80 D N -3.598 116.801 120.400 -0.002 0.000 2.533 80 D HA 0.091 4.722 4.640 -0.016 0.000 0.247 80 D C -1.460 174.829 176.300 -0.018 0.000 1.056 80 D CA -0.686 53.300 54.000 -0.025 0.000 1.054 80 D CB 1.949 42.709 40.800 -0.068 0.000 1.400 80 D HN -0.443 7.928 8.370 0.002 0.000 0.533 81 A N -0.347 122.460 122.820 -0.021 0.000 2.597 81 A HA 0.090 4.399 4.320 -0.017 0.000 0.292 81 A C -1.880 175.693 177.584 -0.019 0.000 1.057 81 A CA -0.345 51.682 52.037 -0.016 0.000 0.674 81 A CB 1.001 19.997 19.000 -0.007 0.000 1.278 81 A HN 0.004 8.138 8.150 -0.026 0.000 0.416 82 L N -0.087 121.126 121.223 -0.017 0.000 2.558 82 L HA -0.276 4.051 4.340 -0.020 0.000 0.301 82 L C 0.925 177.786 176.870 -0.014 0.000 1.267 82 L CA 1.277 56.108 54.840 -0.016 0.000 0.854 82 L CB 0.310 42.361 42.059 -0.013 0.000 1.103 82 L HN 0.128 8.349 8.230 -0.015 0.000 0.522 83 G N 2.425 111.216 108.800 -0.014 0.000 3.504 83 G HA2 -0.024 3.931 3.960 -0.009 0.000 0.157 83 G HA3 -0.024 3.929 3.960 -0.013 0.000 0.157 83 G C -1.060 173.833 174.900 -0.011 0.000 1.245 83 G CA -0.157 44.936 45.100 -0.012 0.000 1.410 83 G HN 0.213 8.493 8.290 -0.016 0.000 0.731 84 D N 1.600 121.993 120.400 -0.012 0.000 2.363 84 D HA 0.164 4.798 4.640 -0.009 0.000 0.240 84 D C -0.412 175.880 176.300 -0.012 0.000 1.236 84 D CA 0.219 54.212 54.000 -0.011 0.000 0.927 84 D CB 0.777 41.570 40.800 -0.011 0.000 1.150 84 D HN -0.038 8.324 8.370 -0.014 0.000 0.458 85 K N 0.213 120.607 120.400 -0.010 0.000 2.525 85 K HA 0.221 4.534 4.320 -0.012 0.000 0.254 85 K C -1.007 175.587 176.600 -0.010 0.000 0.934 85 K CA -0.582 55.698 56.287 -0.010 0.000 0.802 85 K CB 1.737 34.231 32.500 -0.009 0.000 1.295 85 K HN 0.034 8.279 8.250 -0.009 0.000 0.433 86 M N 4.393 123.986 119.600 -0.010 0.000 2.055 86 M HA 0.123 4.598 4.480 -0.008 0.000 0.346 86 M C 0.524 176.819 176.300 -0.008 0.000 1.074 86 M CA -0.231 55.064 55.300 -0.009 0.000 1.009 86 M CB 0.193 32.787 32.600 -0.010 0.000 1.423 86 M HN 0.147 8.431 8.290 -0.011 0.000 0.410 87 D N 0.000 120.396 120.400 -0.007 0.000 6.856 87 D HA 0.000 4.636 4.640 -0.006 0.000 0.175 87 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 87 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 87 D HN 0.000 8.366 8.370 -0.007 0.000 0.683