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 1wh5_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSSA EAGGGIRKRH RTKFTAEQKE RMLALAERIG WRIQRQDDEV DATA SEQUENCE IQRFCQETGV PRQVLKVWLH NNKHSGPSSG 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 0.000 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 0.000 0.000 0.502 2 S N 2.038 117.739 115.700 0.001 0.000 3.098 2 S HA -0.220 4.251 4.470 0.001 0.000 0.805 2 S C -1.262 173.339 174.600 0.001 0.000 0.883 2 S CA 0.378 58.578 58.200 0.001 0.000 1.384 2 S CB 0.221 63.422 63.200 0.001 0.000 1.040 2 S HN -0.009 8.301 8.310 0.001 0.000 0.525 3 S N 2.941 118.641 115.700 0.001 0.000 5.037 3 S HA 0.013 4.484 4.470 0.001 0.000 0.158 3 S C 1.522 176.122 174.600 0.001 0.000 1.095 3 S CA 0.632 58.833 58.200 0.001 0.000 1.338 3 S CB 0.236 63.436 63.200 0.001 0.000 1.762 3 S HN 0.260 8.571 8.310 0.001 0.000 0.498 4 G N 2.730 111.530 108.800 0.001 0.000 2.524 4 G HA2 -0.021 3.940 3.960 0.001 0.000 0.215 4 G HA3 -0.021 3.940 3.960 0.001 0.000 0.215 4 G C 0.116 175.016 174.900 0.001 0.000 1.239 4 G CA 0.818 45.918 45.100 0.001 0.000 0.798 4 G HN -0.163 8.127 8.290 0.001 0.000 0.557 5 S N 1.108 116.808 115.700 0.001 0.000 2.554 5 S HA 0.120 4.591 4.470 0.002 0.000 0.278 5 S C -0.549 174.052 174.600 0.002 0.000 1.242 5 S CA -0.610 57.591 58.200 0.002 0.000 1.051 5 S CB 1.140 64.341 63.200 0.002 0.000 0.986 5 S HN -0.330 7.981 8.310 0.001 0.000 0.502 6 S N 3.252 118.953 115.700 0.002 0.000 2.593 6 S HA -0.017 4.454 4.470 0.002 0.000 0.269 6 S C 0.748 175.350 174.600 0.003 0.000 1.334 6 S CA -0.148 58.053 58.200 0.002 0.000 1.015 6 S CB 0.945 64.146 63.200 0.003 0.000 0.912 6 S HN 0.234 8.546 8.310 0.002 0.000 0.541 7 G N 0.716 109.517 108.800 0.003 0.000 2.255 7 G HA2 -0.020 3.942 3.960 0.002 0.000 0.267 7 G HA3 -0.020 3.942 3.960 0.003 0.000 0.267 7 G C -0.199 174.703 174.900 0.003 0.000 1.177 7 G CA 0.263 45.365 45.100 0.003 0.000 1.027 7 G HN 0.031 8.323 8.290 0.002 0.000 0.437 8 S N 2.909 118.611 115.700 0.003 0.000 2.369 8 S HA -0.272 4.200 4.470 0.004 0.000 0.225 8 S C 0.981 175.584 174.600 0.004 0.000 1.043 8 S CA 1.736 59.938 58.200 0.004 0.000 1.074 8 S CB 0.289 63.492 63.200 0.004 0.000 0.962 8 S HN 0.130 8.442 8.310 0.003 0.000 0.433 9 S N -0.070 115.632 115.700 0.004 0.000 2.474 9 S HA -0.069 4.403 4.470 0.004 0.000 0.276 9 S C -1.035 173.567 174.600 0.003 0.000 1.227 9 S CA -0.035 58.167 58.200 0.004 0.000 1.050 9 S CB 0.164 63.366 63.200 0.003 0.000 0.939 9 S HN -0.209 8.103 8.310 0.003 0.000 0.490 10 A N 6.208 129.030 122.820 0.004 0.000 1.554 10 A HA 0.202 4.524 4.320 0.003 0.000 0.198 10 A C -1.125 176.461 177.584 0.003 0.000 1.649 10 A CA 0.194 52.233 52.037 0.003 0.000 1.362 10 A CB 0.679 19.681 19.000 0.003 0.000 1.254 10 A HN 0.478 8.630 8.150 0.004 0.000 0.492 11 E N -0.069 120.133 120.200 0.004 0.000 2.256 11 E HA 0.253 4.605 4.350 0.003 0.000 0.267 11 E C -0.010 176.592 176.600 0.004 0.000 0.892 11 E CA -0.769 55.633 56.400 0.003 0.000 0.775 11 E CB 1.593 31.295 29.700 0.004 0.000 1.207 11 E HN 0.013 8.375 8.360 0.004 0.000 0.420 12 A N 4.386 127.208 122.820 0.003 0.000 1.859 12 A HA 0.084 4.407 4.320 0.004 0.000 0.212 12 A C 0.352 177.939 177.584 0.004 0.000 1.238 12 A CA 0.408 52.447 52.037 0.003 0.000 0.613 12 A CB 0.075 19.076 19.000 0.002 0.000 0.904 12 A HN 0.314 8.465 8.150 0.003 0.000 0.457 13 G N -0.717 108.084 108.800 0.002 0.000 2.101 13 G HA2 -0.171 3.790 3.960 0.001 0.000 0.262 13 G HA3 -0.171 3.790 3.960 0.001 0.000 0.262 13 G C -0.769 174.134 174.900 0.004 0.000 1.041 13 G CA 0.040 45.141 45.100 0.002 0.000 1.002 13 G HN -0.209 8.082 8.290 0.002 0.000 0.403 14 G N 1.070 109.873 108.800 0.005 0.000 3.262 14 G HA2 0.838 4.803 3.960 0.009 0.000 0.229 14 G HA3 0.838 4.804 3.960 0.010 0.000 0.229 14 G C -0.368 174.538 174.900 0.010 0.000 1.280 14 G CA -0.788 44.318 45.100 0.008 0.000 0.951 14 G HN 0.833 9.125 8.290 0.004 0.000 0.589 15 G N -0.724 108.085 108.800 0.015 0.000 2.648 15 G HA2 -0.180 3.792 3.960 0.020 0.000 0.317 15 G HA3 -0.180 3.787 3.960 0.013 0.000 0.317 15 G C -1.749 173.166 174.900 0.024 0.000 1.216 15 G CA -0.294 44.816 45.100 0.018 0.000 1.210 15 G HN -0.110 8.190 8.290 0.017 0.000 0.583 16 I N 2.567 123.156 120.570 0.033 0.000 2.390 16 I HA 0.153 4.344 4.170 0.035 0.000 0.283 16 I C -1.036 175.115 176.117 0.057 0.000 1.016 16 I CA -0.527 60.797 61.300 0.040 0.000 1.151 16 I CB 0.418 38.440 38.000 0.037 0.000 1.293 16 I HN 0.058 8.289 8.210 0.035 0.000 0.458 17 R N 3.825 124.360 120.500 0.058 0.000 3.618 17 R HA -0.300 4.077 4.340 0.062 0.000 0.580 17 R C -1.530 174.810 176.300 0.067 0.000 0.243 17 R CA 0.616 56.763 56.100 0.078 0.000 1.793 17 R CB 0.183 30.569 30.300 0.143 0.000 0.969 17 R HN 0.209 8.507 8.270 0.047 0.000 0.583 18 K N -0.166 120.263 120.400 0.049 0.000 2.185 18 K HA 0.090 4.438 4.320 0.045 0.000 0.240 18 K C -0.321 176.312 176.600 0.056 0.000 0.983 18 K CA -1.261 55.045 56.287 0.032 0.000 0.873 18 K CB 1.892 34.387 32.500 -0.008 0.000 1.118 18 K HN 0.134 8.402 8.250 0.030 0.000 0.441 19 R N 2.554 123.102 120.500 0.078 0.000 3.236 19 R HA -0.234 4.211 4.340 0.175 0.000 0.350 19 R C -0.649 175.709 176.300 0.097 0.000 0.770 19 R CA 1.148 57.327 56.100 0.133 0.000 1.049 19 R CB -1.328 29.068 30.300 0.160 0.000 0.909 19 R HN 0.346 8.659 8.270 0.071 0.000 0.381 20 H N 4.199 123.312 119.070 0.072 0.000 2.465 20 H HA -0.073 4.504 4.556 0.035 0.000 0.367 20 H C 0.214 175.555 175.328 0.022 0.000 1.737 20 H CA 0.687 56.759 56.048 0.041 0.000 1.447 20 H CB 1.339 31.119 29.762 0.030 0.000 1.620 20 H HN -0.209 8.236 8.280 0.274 0.000 0.587 21 R N 1.025 121.655 120.500 0.216 0.000 2.498 21 R HA -0.185 4.176 4.340 0.034 0.000 0.334 21 R C -0.349 175.940 176.300 -0.018 0.000 1.106 21 R CA 1.220 57.365 56.100 0.075 0.000 0.995 21 R CB -0.985 29.366 30.300 0.084 0.000 0.989 21 R HN 0.282 8.815 8.270 0.438 0.000 0.455 22 T N 3.335 117.809 114.554 -0.132 0.000 2.934 22 T HA 0.195 4.372 4.350 -0.287 0.000 0.283 22 T C -0.548 173.814 174.700 -0.562 0.000 1.005 22 T CA -0.893 60.949 62.100 -0.430 0.000 1.041 22 T CB 1.761 70.222 68.868 -0.678 0.000 1.042 22 T HN -0.146 8.039 8.240 -0.092 0.000 0.505 23 K N 3.199 123.219 120.400 -0.633 0.000 2.992 23 K HA 0.209 4.337 4.320 -0.321 0.000 0.178 23 K C -1.670 174.782 176.600 -0.247 0.000 1.122 23 K CA -0.173 55.898 56.287 -0.360 0.000 0.926 23 K CB 0.570 32.977 32.500 -0.155 0.000 1.121 23 K HN 0.173 8.054 8.250 -0.615 0.000 0.610 24 F N 0.614 120.640 119.950 0.126 0.000 2.502 24 F HA -0.024 4.546 4.527 0.072 0.000 0.371 24 F C 0.030 175.898 175.800 0.112 0.000 1.083 24 F CA -0.729 57.347 58.000 0.126 0.000 1.174 24 F CB -0.101 39.049 39.000 0.250 0.000 1.096 24 F HN -0.274 7.512 8.300 -0.857 0.000 0.545 25 T N 2.014 116.692 114.554 0.207 0.000 2.824 25 T HA 0.086 4.516 4.350 0.134 0.000 0.277 25 T C 1.315 176.099 174.700 0.140 0.000 0.975 25 T CA -2.599 59.583 62.100 0.137 0.000 0.966 25 T CB 2.332 71.245 68.868 0.075 0.000 1.054 25 T HN -0.205 8.141 8.240 0.176 0.000 0.533 26 A N 2.620 125.503 122.820 0.107 0.000 1.985 26 A HA -0.356 4.036 4.320 0.119 0.000 0.223 26 A C 2.050 179.681 177.584 0.079 0.000 1.189 26 A CA 3.295 55.389 52.037 0.096 0.000 0.658 26 A CB -0.591 18.450 19.000 0.068 0.000 0.820 26 A HN 0.725 8.929 8.150 0.090 0.000 0.464 27 E N -1.255 118.978 120.200 0.055 0.000 2.001 27 E HA -0.482 3.877 4.350 0.016 0.000 0.195 27 E C 1.850 178.459 176.600 0.015 0.000 1.002 27 E CA 3.630 60.042 56.400 0.021 0.000 0.819 27 E CB -0.304 29.394 29.700 -0.003 0.000 0.769 27 E HN -0.609 7.774 8.360 0.054 0.009 0.454 28 Q N -1.739 118.079 119.800 0.030 0.000 2.077 28 Q HA -0.416 3.889 4.340 -0.058 0.000 0.206 28 Q C 2.426 178.408 176.000 -0.028 0.000 0.989 28 Q CA 3.306 59.115 55.803 0.011 0.000 0.853 28 Q CB -0.989 27.823 28.738 0.124 0.000 0.907 28 Q HN 0.220 8.521 8.270 0.051 0.000 0.418 29 K N -0.276 120.194 120.400 0.117 0.000 1.978 29 K HA -0.395 4.112 4.320 0.312 0.000 0.214 29 K C 2.274 178.953 176.600 0.132 0.000 1.049 29 K CA 3.851 60.274 56.287 0.226 0.000 0.939 29 K CB -0.061 32.628 32.500 0.315 0.000 0.721 29 K HN 0.726 8.958 8.250 0.174 0.122 0.441 30 E N -1.320 118.942 120.200 0.103 0.000 2.058 30 E HA -0.489 3.922 4.350 0.102 0.000 0.194 30 E C 2.380 178.988 176.600 0.013 0.000 0.997 30 E CA 3.609 60.051 56.400 0.070 0.000 0.801 30 E CB -0.258 29.477 29.700 0.059 0.000 0.746 30 E HN 0.168 8.471 8.360 0.106 0.120 0.450 31 R N -2.110 118.392 120.500 0.004 0.000 2.112 31 R HA -0.360 4.009 4.340 0.049 0.000 0.242 31 R C 2.843 179.171 176.300 0.047 0.000 1.137 31 R CA 3.167 59.300 56.100 0.056 0.000 0.944 31 R CB -0.333 29.982 30.300 0.026 0.000 0.857 31 R HN 0.727 8.870 8.270 0.005 0.130 0.435 32 M N -0.953 118.511 119.600 -0.226 0.000 2.132 32 M HA -0.312 3.690 4.480 -0.798 0.000 0.263 32 M C 2.240 178.207 176.300 -0.555 0.000 1.065 32 M CA 3.902 58.745 55.300 -0.762 0.000 1.122 32 M CB 0.047 31.473 32.600 -1.956 0.000 1.365 32 M HN 0.187 8.210 8.290 -0.267 0.107 0.411 33 L N -0.330 120.761 121.223 -0.219 0.000 2.012 33 L HA -0.471 3.698 4.340 -0.285 0.000 0.210 33 L C 1.880 178.632 176.870 -0.196 0.000 1.073 33 L CA 3.940 58.712 54.840 -0.113 0.000 0.748 33 L CB -0.514 41.623 42.059 0.131 0.000 0.891 33 L HN 0.434 8.419 8.230 -0.116 0.175 0.431 34 A N -2.373 120.381 122.820 -0.111 0.000 1.933 34 A HA -0.241 4.056 4.320 -0.038 0.000 0.218 34 A C 1.538 179.038 177.584 -0.140 0.000 1.175 34 A CA 2.670 54.663 52.037 -0.075 0.000 0.628 34 A CB -0.299 18.689 19.000 -0.020 0.000 0.814 34 A HN 0.509 8.501 8.150 -0.074 0.113 0.444 35 L N -0.874 120.209 121.223 -0.233 0.000 2.023 35 L HA -0.190 4.035 4.340 -0.192 0.000 0.205 35 L C 1.942 178.595 176.870 -0.361 0.000 1.073 35 L CA 2.563 57.220 54.840 -0.305 0.000 0.745 35 L CB -0.049 41.693 42.059 -0.529 0.000 0.900 35 L HN -0.434 7.530 8.230 -0.255 0.113 0.435 36 A N -0.480 122.001 122.820 -0.564 0.000 1.917 36 A HA -0.397 3.634 4.320 -0.533 -0.031 0.219 36 A C 2.274 179.535 177.584 -0.539 0.000 1.182 36 A CA 3.227 54.767 52.037 -0.827 0.000 0.633 36 A CB -0.735 17.129 19.000 -1.892 0.000 0.819 36 A HN 1.045 8.694 8.150 -0.619 0.129 0.448 37 E N -3.369 116.632 120.200 -0.331 0.000 2.478 37 E HA -0.193 4.298 4.350 0.235 0.000 0.198 37 E C 1.125 177.732 176.600 0.013 0.000 1.046 37 E CA 1.799 58.218 56.400 0.031 0.000 0.870 37 E CB 0.126 29.886 29.700 0.100 0.000 0.818 37 E HN -0.100 7.931 8.360 -0.374 0.105 0.527 38 R N -0.463 119.998 120.500 -0.065 0.000 2.121 38 R HA -0.009 4.327 4.340 -0.006 0.000 0.206 38 R C 1.861 178.143 176.300 -0.030 0.000 1.094 38 R CA 1.937 58.014 56.100 -0.038 0.000 1.055 38 R CB 1.123 31.387 30.300 -0.059 0.000 0.964 38 R HN -0.000 8.014 8.270 -0.150 0.165 0.473 39 I N -7.365 113.165 120.570 -0.067 0.000 2.584 39 I HA 0.180 4.335 4.170 -0.025 0.000 0.255 39 I C 0.229 176.358 176.117 0.020 0.000 1.145 39 I CA 0.784 62.060 61.300 -0.040 0.000 1.462 39 I CB 1.596 39.545 38.000 -0.085 0.000 1.102 39 I HN 0.217 8.229 8.210 -0.128 0.120 0.433 40 G N -1.465 107.369 108.800 0.057 0.000 2.327 40 G HA2 -0.225 3.914 3.960 0.293 0.000 0.159 40 G HA3 -0.225 3.826 3.960 0.150 0.000 0.159 40 G C -0.811 174.287 174.900 0.331 0.000 1.056 40 G CA -0.762 44.459 45.100 0.202 0.000 0.751 40 G HN 0.105 8.256 8.290 -0.012 0.132 0.488 41 W N -3.759 117.555 121.300 0.024 0.000 5.400 41 W HA -0.525 4.177 4.660 0.070 0.000 0.357 41 W C -2.036 174.505 176.519 0.037 0.000 1.291 41 W CA 1.551 58.924 57.345 0.047 0.000 0.911 41 W CB -2.293 27.196 29.460 0.047 0.000 2.382 41 W HN 0.385 8.367 8.180 -0.062 0.161 1.557 42 R N -5.592 115.000 120.500 0.154 0.000 2.922 42 R HA 0.244 4.657 4.340 0.122 0.000 0.256 42 R C -2.571 173.747 176.300 0.030 0.000 1.138 42 R CA -1.797 54.362 56.100 0.098 0.000 0.995 42 R CB 3.370 33.723 30.300 0.088 0.000 1.226 42 R HN -0.716 7.581 8.270 0.096 0.030 0.481 43 I N -0.988 119.596 120.570 0.023 0.000 2.619 43 I HA 0.186 4.342 4.170 -0.023 0.000 0.292 43 I C -1.345 174.774 176.117 0.003 0.000 1.100 43 I CA -0.875 60.423 61.300 -0.003 0.000 1.043 43 I CB 2.310 40.305 38.000 -0.008 0.000 1.239 43 I HN 0.131 8.362 8.210 0.036 0.000 0.420 44 Q N 5.418 125.215 119.800 -0.005 0.000 2.615 44 Q HA 0.272 4.615 4.340 0.004 0.000 0.298 44 Q C -0.932 175.066 176.000 -0.003 0.000 1.023 44 Q CA -1.499 54.304 55.803 0.000 0.000 0.768 44 Q CB 3.910 32.650 28.738 0.003 0.000 1.500 44 Q HN 0.000 8.262 8.270 -0.014 0.000 0.441 45 R N -0.337 120.163 120.500 0.000 0.000 2.339 45 R HA -0.200 4.466 4.340 -0.000 -0.326 0.199 45 R C 0.388 176.687 176.300 -0.001 0.000 1.018 45 R CA 2.138 58.238 56.100 0.000 0.000 1.036 45 R CB -0.016 30.285 30.300 0.002 0.000 0.899 45 R HN 0.550 8.821 8.270 0.002 0.000 0.473 46 Q N -2.408 117.391 119.800 -0.001 0.000 2.304 46 Q HA -0.004 4.336 4.340 -0.000 0.000 0.204 46 Q C 0.927 176.924 176.000 -0.005 0.000 0.936 46 Q CA 2.623 58.425 55.803 -0.002 0.000 0.878 46 Q CB 0.274 29.012 28.738 0.000 0.000 0.983 46 Q HN -0.063 8.135 8.270 -0.001 0.071 0.516 47 D N -0.132 120.262 120.400 -0.010 0.000 2.348 47 D HA -0.129 4.501 4.640 -0.016 0.000 0.216 47 D C 1.591 177.879 176.300 -0.019 0.000 0.970 47 D CA 2.561 56.549 54.000 -0.020 0.000 0.889 47 D CB -0.899 39.881 40.800 -0.034 0.000 0.912 47 D HN 0.108 8.472 8.370 -0.010 0.000 0.524 48 D N 0.758 121.151 120.400 -0.012 0.000 2.177 48 D HA -0.451 4.182 4.640 -0.011 0.000 0.189 48 D C 1.770 178.070 176.300 0.001 0.000 1.002 48 D CA 3.753 57.749 54.000 -0.006 0.000 0.845 48 D CB -0.429 40.371 40.800 -0.001 0.000 0.960 48 D HN -0.371 8.018 8.370 -0.009 -0.024 0.447 49 E N -1.285 118.917 120.200 0.003 0.000 2.169 49 E HA -0.363 3.993 4.350 0.009 0.000 0.202 49 E C 2.338 178.947 176.600 0.015 0.000 1.016 49 E CA 2.614 59.019 56.400 0.008 0.000 0.817 49 E CB -0.684 29.019 29.700 0.005 0.000 0.736 49 E HN -0.020 8.341 8.360 0.001 0.000 0.462 50 V N 0.550 120.470 119.914 0.009 0.000 2.379 50 V HA -0.343 3.799 4.120 0.036 0.000 0.243 50 V C 1.762 177.880 176.094 0.039 0.000 1.035 50 V CA 3.859 66.171 62.300 0.020 0.000 1.035 50 V CB 0.162 31.982 31.823 -0.005 0.000 0.673 50 V HN -0.106 7.944 8.190 -0.002 0.138 0.457 51 I N 0.456 121.021 120.570 -0.008 0.000 2.069 51 I HA -0.609 3.497 4.170 -0.107 0.000 0.237 51 I C 2.415 178.573 176.117 0.069 0.000 1.053 51 I CA 3.983 65.268 61.300 -0.025 0.000 1.311 51 I CB -1.517 36.451 38.000 -0.054 0.000 1.030 51 I HN 0.647 8.646 8.210 -0.023 0.198 0.398 52 Q N -2.288 117.539 119.800 0.046 0.000 2.061 52 Q HA -0.373 4.002 4.340 0.058 0.000 0.204 52 Q C 2.477 178.515 176.000 0.065 0.000 0.984 52 Q CA 3.364 59.198 55.803 0.052 0.000 0.846 52 Q CB -0.396 28.358 28.738 0.027 0.000 0.902 52 Q HN 0.461 8.635 8.270 0.023 0.110 0.421 53 R N -0.420 120.116 120.500 0.060 0.000 2.080 53 R HA -0.277 4.076 4.340 0.021 0.000 0.236 53 R C 2.544 178.881 176.300 0.062 0.000 1.137 53 R CA 2.229 58.356 56.100 0.046 0.000 0.943 53 R CB -0.650 29.672 30.300 0.038 0.000 0.846 53 R HN -0.632 7.559 8.270 0.050 0.108 0.431 54 F N 1.908 121.822 119.950 -0.060 0.000 2.236 54 F HA -0.115 4.518 4.527 -0.075 -0.151 0.302 54 F C 1.283 177.035 175.800 -0.080 0.000 1.073 54 F CA 2.728 60.680 58.000 -0.080 0.000 1.336 54 F CB -0.002 38.934 39.000 -0.107 0.000 1.040 54 F HN 1.046 9.353 8.300 0.235 0.134 0.507 55 C N -1.440 117.951 119.300 0.151 0.000 2.472 55 C HA -0.012 4.460 4.460 0.020 0.000 0.278 55 C C 1.132 176.079 174.990 -0.072 0.000 1.447 55 C CA 1.275 60.322 59.018 0.047 0.000 1.773 55 C CB -0.981 26.824 27.740 0.107 0.000 1.793 55 C HN -0.432 7.782 8.230 0.215 0.146 0.544 56 Q N -0.434 119.321 119.800 -0.076 0.000 2.250 56 Q HA -0.182 4.122 4.340 -0.061 0.000 0.200 56 Q C 1.574 177.497 176.000 -0.128 0.000 0.941 56 Q CA 2.701 58.458 55.803 -0.078 0.000 0.872 56 Q CB 0.201 28.913 28.738 -0.044 0.000 0.965 56 Q HN 0.482 8.506 8.270 -0.046 0.219 0.480 57 E N -1.079 119.000 120.200 -0.201 0.000 2.170 57 E HA -0.120 4.137 4.350 -0.156 0.000 0.191 57 E C 1.401 177.820 176.600 -0.302 0.000 0.981 57 E CA 1.781 58.043 56.400 -0.230 0.000 0.830 57 E CB 0.478 30.034 29.700 -0.239 0.000 0.775 57 E HN -0.354 7.768 8.360 -0.228 0.101 0.470 58 T N -3.320 110.959 114.554 -0.458 0.000 3.031 58 T HA 0.012 4.165 4.350 -0.329 0.000 0.236 58 T C 1.191 175.759 174.700 -0.220 0.000 1.005 58 T CA 0.183 62.026 62.100 -0.429 0.000 1.230 58 T CB 2.192 70.572 68.868 -0.813 0.000 0.913 58 T HN -0.098 7.812 8.240 -0.551 0.000 0.419 59 G N 0.695 109.388 108.800 -0.177 0.000 2.205 59 G HA2 -0.233 3.841 3.960 -0.058 0.000 0.180 59 G HA3 -0.233 3.690 3.960 -0.061 0.000 0.180 59 G C -0.743 174.155 174.900 -0.004 0.000 1.004 59 G CA -0.308 44.751 45.100 -0.069 0.000 0.670 59 G HN -0.100 7.982 8.290 -0.228 0.071 0.496 60 V N 3.477 123.404 119.914 0.022 0.000 2.715 60 V HA 0.092 4.288 4.120 0.126 0.000 0.299 60 V C -1.657 174.506 176.094 0.114 0.000 1.054 60 V CA -1.528 60.840 62.300 0.114 0.000 1.077 60 V CB 0.399 32.318 31.823 0.160 0.000 0.972 60 V HN -0.682 7.482 8.190 -0.044 0.000 0.484 61 P HA 0.221 4.687 4.420 0.075 0.000 0.275 61 P C 0.063 177.414 177.300 0.085 0.000 1.227 61 P CA -0.899 62.256 63.100 0.092 0.000 0.781 61 P CB 0.988 32.745 31.700 0.095 0.000 0.906 62 R N 5.113 125.650 120.500 0.062 0.000 2.115 62 R HA -0.559 3.794 4.340 0.022 0.000 0.239 62 R C 1.965 178.292 176.300 0.044 0.000 1.133 62 R CA 4.645 60.768 56.100 0.037 0.000 0.935 62 R CB -0.298 30.019 30.300 0.028 0.000 0.853 62 R HN 0.455 8.759 8.270 0.057 0.000 0.433 63 Q N -3.626 116.209 119.800 0.058 0.000 2.217 63 Q HA -0.282 4.090 4.340 0.053 0.000 0.209 63 Q C 2.239 178.299 176.000 0.100 0.000 0.988 63 Q CA 3.339 59.183 55.803 0.068 0.000 0.878 63 Q CB -0.519 28.262 28.738 0.070 0.000 0.909 63 Q HN 0.355 8.659 8.270 0.056 0.000 0.424 64 V N 0.570 120.559 119.914 0.124 0.000 2.346 64 V HA -0.309 3.943 4.120 0.221 0.000 0.244 64 V C 1.750 177.927 176.094 0.138 0.000 1.037 64 V CA 3.836 66.248 62.300 0.186 0.000 1.029 64 V CB -0.069 31.909 31.823 0.258 0.000 0.663 64 V HN -0.304 7.809 8.190 0.113 0.145 0.454 65 L N -0.529 120.714 121.223 0.032 0.000 2.261 65 L HA -0.239 3.962 4.340 -0.233 0.000 0.216 65 L C 2.042 178.923 176.870 0.018 0.000 1.114 65 L CA 2.634 57.416 54.840 -0.098 0.000 0.777 65 L CB -1.505 40.434 42.059 -0.200 0.000 0.910 65 L HN 0.443 8.519 8.230 0.041 0.179 0.440 66 K N -0.293 120.150 120.400 0.071 0.000 2.019 66 K HA -0.173 4.195 4.320 0.080 0.000 0.209 66 K C 1.932 178.630 176.600 0.164 0.000 1.032 66 K CA 3.033 59.376 56.287 0.093 0.000 0.947 66 K CB 0.186 32.719 32.500 0.056 0.000 0.757 66 K HN -0.168 7.966 8.250 0.070 0.157 0.444 67 V N -1.727 118.276 119.914 0.149 0.000 2.278 67 V HA -0.521 3.680 4.120 0.134 0.000 0.251 67 V C 1.628 177.858 176.094 0.227 0.000 1.062 67 V CA 3.711 66.110 62.300 0.165 0.000 1.038 67 V CB -0.386 31.520 31.823 0.137 0.000 0.646 67 V HN -0.559 7.705 8.190 0.122 0.000 0.447 68 W N 1.103 122.417 121.300 0.022 0.000 2.283 68 W HA -0.501 4.141 4.660 -0.030 0.000 0.335 68 W C 0.958 177.497 176.519 0.033 0.000 1.313 68 W CA 5.295 62.601 57.345 -0.066 0.000 1.263 68 W CB -0.174 29.099 29.460 -0.312 0.000 1.141 68 W HN 0.477 8.737 8.180 0.326 0.115 0.468 69 L N -4.316 117.158 121.223 0.419 0.000 2.034 69 L HA -0.669 3.847 4.340 0.294 0.000 0.217 69 L C 2.157 179.148 176.870 0.200 0.000 1.077 69 L CA 3.552 58.614 54.840 0.370 0.000 0.769 69 L CB -1.007 41.325 42.059 0.455 0.000 0.890 69 L HN -0.440 8.133 8.230 0.572 0.000 0.435 70 H N -0.740 118.377 119.070 0.079 0.000 2.357 70 H HA -0.187 4.383 4.556 0.023 0.000 0.301 70 H C 1.893 177.191 175.328 -0.049 0.000 1.082 70 H CA 3.231 59.288 56.048 0.013 0.000 1.342 70 H CB -0.053 29.713 29.762 0.007 0.000 1.389 70 H HN -0.118 8.249 8.280 0.298 0.093 0.511 71 N N -4.085 114.622 118.700 0.011 0.000 2.453 71 N HA -0.200 4.536 4.740 -0.006 0.000 0.183 71 N C 0.620 175.991 175.510 -0.232 0.000 1.041 71 N CA 2.813 55.818 53.050 -0.076 0.000 0.900 71 N CB 0.106 38.570 38.487 -0.038 0.000 0.961 71 N HN 0.413 8.608 8.380 0.066 0.225 0.443 72 N N -1.286 117.192 118.700 -0.370 0.000 2.426 72 N HA 0.130 4.653 4.740 -0.361 0.000 0.205 72 N C -0.186 175.187 175.510 -0.228 0.000 1.040 72 N CA 1.418 54.232 53.050 -0.395 0.000 0.990 72 N CB 1.817 39.877 38.487 -0.711 0.000 1.215 72 N HN 0.075 7.999 8.380 -0.335 0.255 0.491 73 K N 0.963 121.243 120.400 -0.200 0.000 2.274 73 K HA -0.171 3.814 4.320 -0.559 0.000 0.255 73 K C -0.634 175.815 176.600 -0.252 0.000 1.005 73 K CA 1.428 57.468 56.287 -0.412 0.000 0.864 73 K CB 0.595 32.756 32.500 -0.566 0.000 1.013 73 K HN 0.094 8.255 8.250 0.009 0.093 0.519 74 H N -0.591 118.250 119.070 -0.381 0.000 2.841 74 H HA -0.171 4.227 4.556 -0.264 0.000 0.334 74 H C -0.906 174.277 175.328 -0.242 0.000 1.119 74 H CA 0.547 56.409 56.048 -0.309 0.000 1.109 74 H CB -0.856 28.671 29.762 -0.391 0.000 1.614 74 H HN 0.293 8.378 8.280 -0.326 0.000 0.397 75 S N -0.563 114.997 115.700 -0.234 0.000 3.030 75 S HA -0.144 4.224 4.470 -0.169 0.000 0.855 75 S C -0.756 173.770 174.600 -0.124 0.000 0.973 75 S CA 0.594 58.696 58.200 -0.162 0.000 1.342 75 S CB 0.606 63.734 63.200 -0.120 0.000 0.961 75 S HN -0.078 8.058 8.310 -0.289 0.000 0.275 76 G N 3.659 112.393 108.800 -0.109 0.000 2.368 76 G HA2 -0.123 3.799 3.960 -0.063 0.000 0.269 76 G HA3 -0.123 3.908 3.960 -0.101 -0.132 0.269 76 G C -3.067 171.795 174.900 -0.063 0.000 1.291 76 G CA -0.006 45.044 45.100 -0.084 0.000 0.903 76 G HN -0.144 8.081 8.290 -0.109 0.000 0.483 77 P HA 0.140 4.556 4.420 -0.006 0.000 0.252 77 P C -1.592 175.711 177.300 0.005 0.000 1.727 77 P CA -0.201 62.896 63.100 -0.006 0.000 1.134 77 P CB -0.982 30.731 31.700 0.022 0.000 1.876 78 S N 2.501 118.189 115.700 -0.020 0.000 2.480 78 S HA 0.140 4.617 4.470 0.012 0.000 0.286 78 S C -0.198 174.408 174.600 0.010 0.000 1.180 78 S CA -0.008 58.182 58.200 -0.017 0.000 1.075 78 S CB 0.985 64.140 63.200 -0.076 0.000 0.996 78 S HN -0.139 8.128 8.310 -0.036 0.022 0.487 79 S N 5.318 121.043 115.700 0.043 0.000 3.313 79 S HA 0.128 4.614 4.470 0.027 0.000 0.247 79 S C 0.317 174.945 174.600 0.047 0.000 1.058 79 S CA 0.179 58.406 58.200 0.045 0.000 0.794 79 S CB 0.994 64.232 63.200 0.062 0.000 0.842 79 S HN 0.504 8.857 8.310 0.073 0.000 0.526 80 G N 0.000 108.846 108.800 0.077 0.000 5.446 80 G HA2 0.000 nan 3.960 nan 0.000 0.244 80 G HA3 0.000 4.022 3.960 0.103 0.000 0.244 80 G CA 0.000 45.147 45.100 0.078 0.000 0.502 80 G HN 0.000 8.356 8.290 0.110 0.000 0.925