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 2ehf_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEIE KGGcGDPGIP AYGKRTGSSF LHGDTLTFEc PAAFELVGER DATA SEQUENCE VITcQQNNQW SGNKPScSGP SSG 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 0.000 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.000 1 G C 0.000 174.901 174.900 0.002 0.000 0.000 1 G CA 0.000 45.101 45.100 0.002 0.000 0.000 2 S N -0.448 115.253 115.700 0.002 0.000 2.732 2 S HA 0.265 4.736 4.470 0.002 0.000 0.293 2 S C -0.351 174.250 174.600 0.002 0.000 1.159 2 S CA -0.681 57.520 58.200 0.002 0.000 0.847 2 S CB 1.878 65.079 63.200 0.002 0.000 1.169 2 S HN 0.064 8.375 8.310 0.002 0.000 0.501 3 S N 1.207 116.908 115.700 0.002 0.000 2.598 3 S HA 0.045 4.516 4.470 0.002 0.000 0.256 3 S C -0.272 174.330 174.600 0.002 0.000 1.350 3 S CA 0.271 58.472 58.200 0.002 0.000 0.984 3 S CB 0.679 63.880 63.200 0.002 0.000 0.930 3 S HN 0.050 8.361 8.310 0.002 0.000 0.577 4 G N -0.275 108.526 108.800 0.002 0.000 3.247 4 G HA2 0.191 4.153 3.960 0.003 0.000 0.226 4 G HA3 0.191 4.153 3.960 0.003 0.000 0.226 4 G C -1.516 173.386 174.900 0.003 0.000 1.220 4 G CA -0.165 44.937 45.100 0.003 0.000 0.875 4 G HN -0.107 8.184 8.290 0.002 0.000 0.606 5 S N 0.260 115.962 115.700 0.004 0.000 2.601 5 S HA 0.272 4.744 4.470 0.003 0.000 0.271 5 S C -0.560 174.042 174.600 0.004 0.000 1.305 5 S CA 0.455 58.658 58.200 0.004 0.000 1.022 5 S CB 0.627 63.830 63.200 0.005 0.000 0.940 5 S HN -0.161 8.152 8.310 0.004 0.000 0.525 6 S N 1.111 116.813 115.700 0.003 0.000 2.667 6 S HA 0.431 4.903 4.470 0.003 0.000 0.292 6 S C -1.259 173.343 174.600 0.003 0.000 1.126 6 S CA -0.409 57.793 58.200 0.003 0.000 0.881 6 S CB 0.966 64.167 63.200 0.002 0.000 1.132 6 S HN 0.104 8.415 8.310 0.003 0.000 0.492 7 G N 2.164 110.966 108.800 0.003 0.000 2.760 7 G HA2 -0.137 3.825 3.960 0.003 0.000 0.540 7 G HA3 -0.137 3.826 3.960 0.004 0.000 0.540 7 G C -2.015 172.888 174.900 0.004 0.000 1.476 7 G CA -0.186 44.916 45.100 0.004 0.000 0.949 7 G HN 0.027 8.319 8.290 0.003 0.000 0.633 8 E N 0.979 121.181 120.200 0.004 0.000 2.129 8 E HA 0.415 4.767 4.350 0.004 0.000 0.268 8 E C -0.921 175.682 176.600 0.005 0.000 0.900 8 E CA -0.808 55.594 56.400 0.003 0.000 0.755 8 E CB 0.662 30.363 29.700 0.001 0.000 1.117 8 E HN 0.081 8.443 8.360 0.003 0.000 0.410 9 I N 4.065 124.639 120.570 0.007 0.000 2.827 9 I HA 0.138 4.312 4.170 0.007 0.000 0.298 9 I C -0.635 175.488 176.117 0.010 0.000 1.235 9 I CA -1.260 60.046 61.300 0.009 0.000 1.021 9 I CB 3.633 41.641 38.000 0.013 0.000 1.259 9 I HN 0.160 8.374 8.210 0.007 0.000 0.427 10 E N 3.572 123.778 120.200 0.009 0.000 2.354 10 E HA 0.130 4.479 4.350 -0.003 0.000 0.269 10 E C -0.214 176.395 176.600 0.015 0.000 1.036 10 E CA -0.249 56.154 56.400 0.004 0.000 0.876 10 E CB 0.565 30.265 29.700 0.001 0.000 1.009 10 E HN 0.134 8.499 8.360 0.009 0.000 0.416 11 K N 2.519 122.917 120.400 -0.003 0.000 2.375 11 K HA 0.274 4.640 4.320 0.076 0.000 0.249 11 K C -0.193 176.333 176.600 -0.123 0.000 0.942 11 K CA -0.951 55.337 56.287 0.001 0.000 0.806 11 K CB 2.279 34.792 32.500 0.022 0.000 1.227 11 K HN 0.034 8.270 8.250 -0.023 0.000 0.430 12 G N 0.037 108.742 108.800 -0.159 0.000 2.830 12 G HA2 -0.014 3.878 3.960 -0.114 0.000 0.172 12 G HA3 -0.014 3.913 3.960 -0.055 0.000 0.172 12 G C -1.103 173.462 174.900 -0.558 0.000 1.782 12 G CA -0.265 44.696 45.100 -0.231 0.000 0.900 12 G HN 0.196 8.535 8.290 0.082 0.000 0.389 13 G N -3.408 104.997 108.800 -0.659 0.000 2.343 13 G HA2 -0.087 3.465 3.960 -0.679 0.000 0.298 13 G HA3 -0.087 3.871 3.960 -0.237 -0.140 0.298 13 G C 0.515 175.361 174.900 -0.090 0.000 1.644 13 G CA -0.791 44.051 45.100 -0.429 0.000 0.958 13 G HN -0.849 7.267 8.290 -0.291 0.000 0.702 14 c N 1.498 120.019 118.600 -0.132 0.000 2.323 14 c HA -0.307 4.109 4.570 -0.256 0.000 0.276 14 c C -0.002 174.031 174.090 -0.095 0.000 1.151 14 c CA 3.100 59.255 56.329 -0.290 0.000 1.789 14 c CB -0.287 41.643 42.510 -0.967 0.000 1.921 14 c HN 0.307 8.442 8.230 -0.159 0.000 0.417 15 G N -3.691 105.124 108.800 0.026 0.000 2.452 15 G HA2 -0.103 3.921 3.960 0.107 0.000 0.224 15 G HA3 -0.103 3.891 3.960 0.057 0.000 0.224 15 G C -2.718 172.222 174.900 0.067 0.000 1.208 15 G CA -0.362 44.790 45.100 0.085 0.000 0.946 15 G HN -0.452 7.885 8.290 0.078 0.000 0.481 16 D N 0.563 120.981 120.400 0.030 0.000 2.460 16 D HA 0.409 4.921 4.640 -0.213 0.000 0.268 16 D C -0.821 175.415 176.300 -0.107 0.000 1.153 16 D CA -3.199 50.779 54.000 -0.036 0.000 0.929 16 D CB 0.236 41.117 40.800 0.134 0.000 1.015 16 D HN -0.035 8.369 8.370 0.056 0.000 0.502 17 P HA -0.026 4.354 4.420 -0.065 0.000 0.239 17 P C -0.076 177.148 177.300 -0.126 0.000 1.184 17 P CA -0.314 62.674 63.100 -0.186 0.000 0.760 17 P CB 0.167 31.626 31.700 -0.401 0.000 0.884 18 G N -0.746 108.007 108.800 -0.078 0.000 2.801 18 G HA2 -0.424 3.648 3.960 0.075 0.000 0.244 18 G HA3 -0.424 3.552 3.960 0.025 0.000 0.244 18 G C -2.124 172.801 174.900 0.041 0.000 1.385 18 G CA -0.137 44.976 45.100 0.022 0.000 0.894 18 G HN -0.602 7.693 8.290 -0.107 -0.070 0.562 19 I N -2.354 118.260 120.570 0.074 0.000 2.569 19 I HA 0.326 4.578 4.170 0.138 0.000 0.296 19 I C -1.017 175.172 176.117 0.119 0.000 1.028 19 I CA -3.652 57.710 61.300 0.104 0.000 1.082 19 I CB 0.509 38.556 38.000 0.079 0.000 1.264 19 I HN -0.120 8.130 8.210 0.068 0.000 0.429 20 P HA 0.118 4.671 4.420 0.222 0.000 0.271 20 P C -1.404 176.020 177.300 0.207 0.000 1.218 20 P CA -0.264 62.971 63.100 0.224 0.000 0.780 20 P CB 0.386 32.207 31.700 0.201 0.000 0.901 21 A N 0.924 123.852 122.820 0.181 0.000 2.640 21 A HA 0.078 4.354 4.320 -0.074 0.000 0.282 21 A C -1.136 176.204 177.584 -0.405 0.000 1.357 21 A CA 0.917 52.860 52.037 -0.156 0.000 0.946 21 A CB -0.517 18.311 19.000 -0.287 0.000 1.065 21 A HN 0.412 8.769 8.150 0.345 0.000 0.541 22 Y N -4.362 115.875 120.300 -0.105 0.000 2.494 22 Y HA 0.048 4.449 4.550 -0.249 0.000 0.271 22 Y C -0.336 175.426 175.900 -0.230 0.000 1.113 22 Y CA -1.133 56.845 58.100 -0.204 0.000 1.240 22 Y CB 1.128 39.470 38.460 -0.196 0.000 1.268 22 Y HN -0.241 8.156 8.280 0.371 0.106 0.510 23 G N -2.002 106.844 108.800 0.076 0.000 2.975 23 G HA2 0.235 4.176 3.960 -0.031 0.000 0.291 23 G HA3 0.235 4.319 3.960 0.068 -0.084 0.291 23 G C -1.896 173.046 174.900 0.069 0.000 1.334 23 G CA -0.555 44.568 45.100 0.039 0.000 0.843 23 G HN -0.872 7.516 8.290 0.163 0.000 0.548 24 K N 0.239 120.679 120.400 0.066 0.000 2.259 24 K HA 0.398 4.734 4.320 0.026 0.000 0.252 24 K C -1.042 175.552 176.600 -0.011 0.000 0.936 24 K CA -1.951 54.353 56.287 0.028 0.000 0.810 24 K CB 2.931 35.432 32.500 0.002 0.000 1.143 24 K HN 0.036 8.327 8.250 0.068 0.000 0.427 25 R N 2.939 123.380 120.500 -0.098 0.000 2.668 25 R HA 0.628 4.820 4.340 -0.516 -0.162 0.279 25 R C -0.341 175.822 176.300 -0.228 0.000 0.976 25 R CA -1.212 54.693 56.100 -0.325 0.000 0.978 25 R CB 2.350 32.415 30.300 -0.391 0.000 1.133 25 R HN 0.313 8.549 8.270 -0.056 0.000 0.484 26 T N 5.496 119.883 114.554 -0.279 0.000 2.864 26 T HA 0.235 4.512 4.350 -0.121 0.000 0.310 26 T C -1.452 173.164 174.700 -0.140 0.000 1.040 26 T CA -0.357 61.647 62.100 -0.161 0.000 0.977 26 T CB 0.496 69.293 68.868 -0.118 0.000 0.976 26 T HN 0.020 7.998 8.240 -0.437 0.000 0.459 27 G N 6.425 115.159 108.800 -0.110 0.000 2.720 27 G HA2 -0.162 3.736 3.960 -0.105 0.000 0.207 27 G HA3 -0.162 3.760 3.960 -0.064 0.000 0.207 27 G C -0.367 174.435 174.900 -0.163 0.000 1.068 27 G CA -0.049 44.991 45.100 -0.101 0.000 1.077 27 G HN 0.079 8.306 8.290 -0.106 0.000 0.597 28 S N -0.873 114.701 115.700 -0.210 0.000 2.420 28 S HA -0.300 4.062 4.470 -0.180 0.000 0.237 28 S C 0.412 174.462 174.600 -0.916 0.000 1.023 28 S CA 1.500 59.500 58.200 -0.333 0.000 0.991 28 S CB 0.193 63.273 63.200 -0.200 0.000 0.792 28 S HN 0.015 8.231 8.310 -0.156 0.000 0.488 29 S N 1.678 116.969 115.700 -0.682 0.000 2.562 29 S HA -0.012 3.937 4.470 -0.868 0.000 0.275 29 S C -1.367 172.815 174.600 -0.696 0.000 1.281 29 S CA 0.138 57.905 58.200 -0.721 0.000 1.045 29 S CB 0.623 63.642 63.200 -0.303 0.000 0.962 29 S HN -0.633 7.407 8.310 -0.395 0.033 0.503 30 F N 2.291 122.288 119.950 0.079 0.000 2.500 30 F HA 0.241 5.202 4.527 0.205 -0.311 0.349 30 F C -1.447 174.370 175.800 0.028 0.000 1.127 30 F CA -1.451 56.640 58.000 0.152 0.000 0.998 30 F CB 1.020 40.197 39.000 0.294 0.000 1.237 30 F HN 0.216 8.259 8.300 -0.428 0.000 0.439 31 L N -0.194 121.108 121.223 0.132 0.000 2.271 31 L HA 0.422 4.680 4.340 -0.136 0.000 0.265 31 L C -0.266 176.601 176.870 -0.005 0.000 1.013 31 L CA -2.363 52.461 54.840 -0.026 0.000 0.820 31 L CB 3.929 45.973 42.059 -0.025 0.000 1.352 31 L HN 0.284 8.716 8.230 0.182 -0.092 0.443 32 H N 1.003 120.066 119.070 -0.012 0.000 3.160 32 H HA -0.378 4.119 4.556 -0.099 0.000 0.257 32 H C 0.915 176.230 175.328 -0.021 0.000 1.140 32 H CA 1.552 57.571 56.048 -0.048 0.000 1.492 32 H CB -0.749 28.986 29.762 -0.045 0.000 1.529 32 H HN 0.398 8.557 8.280 -0.203 0.000 0.490 33 G N 5.594 114.455 108.800 0.100 0.000 2.192 33 G HA2 -0.332 3.665 3.960 0.063 0.000 0.193 33 G HA3 -0.332 3.673 3.960 0.076 0.000 0.193 33 G C -1.245 173.720 174.900 0.108 0.000 0.999 33 G CA -0.518 44.631 45.100 0.082 0.000 0.659 33 G HN 0.246 8.575 8.290 0.066 0.000 0.503 34 D N 1.036 121.523 120.400 0.145 0.000 2.304 34 D HA 0.056 4.781 4.640 0.141 0.000 0.247 34 D C -1.169 175.315 176.300 0.305 0.000 1.089 34 D CA 0.033 54.151 54.000 0.196 0.000 0.910 34 D CB 1.173 42.102 40.800 0.215 0.000 1.199 34 D HN -0.303 8.097 8.370 0.131 0.049 0.426 35 T N -1.468 113.224 114.554 0.230 0.000 2.779 35 T HA 0.429 5.110 4.350 0.338 -0.128 0.280 35 T C -0.162 174.617 174.700 0.133 0.000 0.987 35 T CA -1.406 60.828 62.100 0.224 0.000 0.966 35 T CB 1.283 70.238 68.868 0.145 0.000 0.933 35 T HN -0.028 8.308 8.240 0.161 0.000 0.442 36 L N 8.423 129.682 121.223 0.061 0.000 2.265 36 L HA 0.310 4.576 4.340 -0.122 0.000 0.289 36 L C -0.559 176.202 176.870 -0.183 0.000 1.033 36 L CA -0.904 53.848 54.840 -0.147 0.000 0.814 36 L CB 0.447 42.306 42.059 -0.333 0.000 1.203 36 L HN -0.094 8.193 8.230 0.095 0.000 0.423 37 T N 4.836 119.238 114.554 -0.252 0.000 2.944 37 T HA 0.555 5.151 4.350 0.188 -0.132 0.284 37 T C -0.668 173.794 174.700 -0.397 0.000 1.010 37 T CA -0.720 61.322 62.100 -0.096 0.000 1.025 37 T CB 1.899 70.763 68.868 -0.007 0.000 1.079 37 T HN -0.061 8.036 8.240 -0.238 0.000 0.516 38 F N -0.554 119.372 119.950 -0.040 0.000 2.691 38 F HA 0.939 5.628 4.527 -0.033 -0.182 0.334 38 F C -0.787 174.998 175.800 -0.025 0.000 1.107 38 F CA -2.241 55.736 58.000 -0.038 0.000 0.991 38 F CB 4.163 43.129 39.000 -0.058 0.000 1.400 38 F HN -0.448 8.103 8.300 0.419 0.000 0.503 39 E N -1.001 119.308 120.200 0.183 0.000 2.380 39 E HA 0.271 4.678 4.350 0.095 0.000 0.281 39 E C -2.745 173.897 176.600 0.070 0.000 0.999 39 E CA -0.547 55.911 56.400 0.097 0.000 0.800 39 E CB 3.918 33.653 29.700 0.059 0.000 1.228 39 E HN 0.209 8.698 8.360 0.215 0.000 0.436 40 c N 3.367 122.002 118.600 0.058 0.000 2.634 40 c HA 0.482 5.050 4.570 -0.003 0.000 0.313 40 c C -1.474 172.669 174.090 0.088 0.000 1.198 40 c CA -2.921 53.431 56.329 0.039 0.000 1.605 40 c CB 0.172 42.704 42.510 0.037 0.000 2.196 40 c HN 0.457 8.727 8.230 0.066 0.000 0.486 41 P HA -0.017 4.466 4.420 0.106 0.000 0.296 41 P C -1.115 176.324 177.300 0.231 0.000 1.295 41 P CA -0.680 62.514 63.100 0.156 0.000 0.754 41 P CB 0.737 32.535 31.700 0.162 0.000 1.311 42 A N -2.159 120.769 122.820 0.180 0.000 2.346 42 A HA -0.182 4.197 4.320 0.099 0.000 0.252 42 A C -0.084 177.551 177.584 0.085 0.000 1.089 42 A CA 0.258 52.364 52.037 0.116 0.000 0.797 42 A CB -0.269 18.765 19.000 0.057 0.000 1.047 42 A HN -0.177 8.062 8.150 0.148 0.000 0.494 43 A N -3.397 119.389 122.820 -0.057 0.000 2.872 43 A HA -0.364 3.832 4.320 -0.206 0.000 0.273 43 A C -1.919 175.312 177.584 -0.588 0.000 1.442 43 A CA 1.139 53.003 52.037 -0.288 0.000 0.801 43 A CB -1.142 17.636 19.000 -0.370 0.000 1.031 43 A HN 0.210 8.347 8.150 -0.022 0.000 0.582 44 F N -4.956 115.005 119.950 0.019 0.000 2.628 44 F HA 0.190 4.847 4.527 0.024 -0.116 0.309 44 F C -1.743 174.066 175.800 0.016 0.000 1.108 44 F CA -1.233 56.781 58.000 0.024 0.000 0.971 44 F CB 4.423 43.445 39.000 0.037 0.000 1.279 44 F HN -0.714 7.610 8.300 0.081 0.024 0.441 45 E N 2.469 122.799 120.200 0.218 0.000 2.222 45 E HA 0.216 4.625 4.350 0.098 0.000 0.267 45 E C -1.173 175.475 176.600 0.080 0.000 0.884 45 E CA -2.167 54.299 56.400 0.111 0.000 0.764 45 E CB 3.398 33.135 29.700 0.061 0.000 1.169 45 E HN 0.259 8.785 8.360 0.265 -0.006 0.413 46 L N 6.427 127.676 121.223 0.043 0.000 2.559 46 L HA -0.081 4.394 4.340 -0.014 -0.143 0.274 46 L C -0.203 176.650 176.870 -0.030 0.000 1.205 46 L CA 1.532 56.370 54.840 -0.003 0.000 0.907 46 L CB 0.477 42.532 42.059 -0.006 0.000 1.153 46 L HN 0.510 8.767 8.230 0.046 0.000 0.490 47 V N 7.678 127.547 119.914 -0.074 0.000 2.361 47 V HA 0.249 4.331 4.120 -0.063 0.000 0.252 47 V C -0.861 175.147 176.094 -0.143 0.000 0.986 47 V CA -1.229 61.016 62.300 -0.091 0.000 1.033 47 V CB -0.563 31.208 31.823 -0.087 0.000 1.282 47 V HN 0.086 8.216 8.190 -0.101 0.000 0.514 48 G N 2.114 110.835 108.800 -0.132 0.000 2.352 48 G HA2 -0.031 3.851 3.960 -0.130 0.000 0.283 48 G HA3 -0.031 3.798 3.960 -0.218 0.000 0.283 48 G C -1.377 173.433 174.900 -0.150 0.000 1.308 48 G CA -0.343 44.661 45.100 -0.160 0.000 0.892 48 G HN -0.706 7.524 8.290 -0.100 0.000 0.504 49 E N 1.547 121.644 120.200 -0.172 0.000 2.238 49 E HA 0.018 4.322 4.350 -0.077 0.000 0.264 49 E C 0.268 176.779 176.600 -0.149 0.000 1.136 49 E CA 0.219 56.542 56.400 -0.128 0.000 0.929 49 E CB -0.738 28.898 29.700 -0.106 0.000 1.010 49 E HN 0.230 8.473 8.360 -0.196 0.000 0.440 50 R N 2.049 122.512 120.500 -0.062 0.000 2.096 50 R HA -0.400 3.926 4.340 -0.024 0.000 0.240 50 R C -1.121 175.250 176.300 0.119 0.000 1.139 50 R CA 2.673 58.776 56.100 0.005 0.000 0.952 50 R CB 0.298 30.617 30.300 0.031 0.000 0.854 50 R HN 0.083 8.327 8.270 -0.044 0.000 0.436 51 V N -3.151 116.823 119.914 0.101 0.000 2.733 51 V HA 0.439 4.898 4.120 0.293 -0.163 0.306 51 V C -1.551 174.616 176.094 0.121 0.000 1.084 51 V CA -2.263 60.135 62.300 0.163 0.000 0.905 51 V CB 2.267 34.164 31.823 0.124 0.000 1.010 51 V HN -0.719 7.501 8.190 0.053 0.002 0.424 52 I N 3.324 123.978 120.570 0.140 0.000 3.076 52 I HA 0.517 4.774 4.170 0.145 0.000 0.313 52 I C -1.822 174.475 176.117 0.300 0.000 1.053 52 I CA -1.837 59.561 61.300 0.163 0.000 1.048 52 I CB 1.774 39.835 38.000 0.102 0.000 1.264 52 I HN 0.061 8.376 8.210 0.175 0.000 0.498 53 T N 1.503 116.308 114.554 0.419 0.000 2.928 53 T HA 0.280 4.936 4.350 0.510 0.000 0.296 53 T C -0.638 174.278 174.700 0.359 0.000 1.000 53 T CA -1.060 61.294 62.100 0.424 0.000 0.989 53 T CB 1.165 70.157 68.868 0.206 0.000 1.005 53 T HN -0.103 8.361 8.240 0.373 0.000 0.442 54 c N 7.052 125.713 118.600 0.102 0.000 2.745 54 c HA -0.184 3.637 4.570 -1.248 0.000 0.402 54 c C 0.483 174.435 174.090 -0.230 0.000 1.261 54 c CA 1.173 57.152 56.329 -0.584 0.000 1.908 54 c CB 0.281 42.442 42.510 -0.581 0.000 2.707 54 c HN 0.047 8.478 8.230 0.336 0.000 0.672 55 Q N 4.087 123.718 119.800 -0.283 0.000 2.135 55 Q HA 0.140 4.416 4.340 -0.106 0.000 0.231 55 Q C -0.254 175.636 176.000 -0.184 0.000 0.817 55 Q CA -0.602 55.106 55.803 -0.158 0.000 1.073 55 Q CB 0.804 29.477 28.738 -0.107 0.000 1.176 55 Q HN 0.379 8.380 8.270 -0.449 0.000 0.478 56 Q N -1.510 118.158 119.800 -0.221 0.000 2.405 56 Q HA -0.464 3.664 4.340 -0.352 0.000 0.265 56 Q C -0.877 174.966 176.000 -0.262 0.000 1.096 56 Q CA 1.599 57.180 55.803 -0.369 0.000 0.982 56 Q CB -1.485 26.942 28.738 -0.520 0.000 1.426 56 Q HN -0.226 7.856 8.270 -0.204 0.066 0.527 57 N N -1.178 117.421 118.700 -0.168 0.000 2.497 57 N HA 0.117 4.795 4.740 -0.104 0.000 0.284 57 N C -1.120 174.338 175.510 -0.086 0.000 1.459 57 N CA -0.155 52.828 53.050 -0.112 0.000 0.899 57 N CB -0.119 38.311 38.487 -0.094 0.000 1.316 57 N HN -0.157 8.067 8.380 -0.189 0.043 0.500 58 N N -3.928 114.728 118.700 -0.073 0.000 2.678 58 N HA -0.511 4.409 4.740 -0.052 -0.211 0.249 58 N C -1.533 173.923 175.510 -0.090 0.000 1.119 58 N CA 1.432 54.447 53.050 -0.058 0.000 0.718 58 N CB -1.846 36.631 38.487 -0.016 0.000 1.060 58 N HN 0.440 8.791 8.380 -0.048 0.000 0.552 59 Q N -3.619 116.080 119.800 -0.169 0.000 2.575 59 Q HA 0.100 4.409 4.340 -0.050 0.000 0.290 59 Q C -2.561 173.296 176.000 -0.239 0.000 0.963 59 Q CA -1.115 54.616 55.803 -0.120 0.000 0.783 59 Q CB 2.405 31.124 28.738 -0.033 0.000 1.467 59 Q HN -0.405 7.698 8.270 -0.223 0.033 0.402 60 W N -0.992 120.301 121.300 -0.011 0.000 2.639 60 W HA 0.293 4.958 4.660 0.008 0.000 0.347 60 W C 0.413 176.929 176.519 -0.004 0.000 1.067 60 W CA -0.933 56.409 57.345 -0.005 0.000 1.218 60 W CB 2.389 31.838 29.460 -0.018 0.000 1.393 60 W HN 0.195 8.504 8.180 0.216 0.000 0.557 61 S N 0.544 116.423 115.700 0.298 0.000 2.399 61 S HA -0.259 4.274 4.470 0.105 0.000 0.231 61 S C 0.791 175.469 174.600 0.130 0.000 1.022 61 S CA 2.361 60.659 58.200 0.164 0.000 0.983 61 S CB 0.328 63.617 63.200 0.150 0.000 0.803 61 S HN 0.287 8.842 8.310 0.408 0.000 0.480 62 G N -2.240 106.651 108.800 0.151 0.000 2.690 62 G HA2 0.084 4.068 3.960 0.039 0.000 0.291 62 G HA3 0.084 4.054 3.960 0.016 0.000 0.291 62 G C -2.463 172.441 174.900 0.006 0.000 1.403 62 G CA -0.653 44.478 45.100 0.052 0.000 0.864 62 G HN -0.649 7.769 8.290 0.244 0.018 0.480 63 N N -1.500 117.167 118.700 -0.055 0.000 2.408 63 N HA 0.010 4.701 4.740 -0.081 0.000 0.260 63 N C -0.288 175.087 175.510 -0.224 0.000 1.242 63 N CA -0.725 52.260 53.050 -0.108 0.000 0.959 63 N CB 0.238 38.670 38.487 -0.092 0.000 1.201 63 N HN 0.017 8.366 8.380 -0.052 0.000 0.511 64 K N -1.092 119.153 120.400 -0.259 0.000 2.485 64 K HA -0.002 3.949 4.320 -0.616 0.000 0.277 64 K C -1.021 175.263 176.600 -0.527 0.000 0.990 64 K CA -0.608 55.416 56.287 -0.437 0.000 0.994 64 K CB -1.058 31.302 32.500 -0.234 0.000 0.906 64 K HN 0.237 8.375 8.250 -0.186 0.000 0.488 65 P HA -0.073 4.080 4.420 -0.445 0.000 0.306 65 P C -1.284 175.720 177.300 -0.493 0.000 1.301 65 P CA -0.179 62.559 63.100 -0.603 0.000 0.744 65 P CB 0.679 31.956 31.700 -0.705 0.000 1.400 66 S N -3.036 112.424 115.700 -0.399 0.000 2.643 66 S HA 0.032 4.159 4.470 -0.571 0.000 0.270 66 S C -1.926 172.536 174.600 -0.231 0.000 1.166 66 S CA -0.636 57.288 58.200 -0.461 0.000 0.815 66 S CB 1.858 64.707 63.200 -0.587 0.000 1.139 66 S HN -0.003 8.112 8.310 -0.325 0.000 0.472 67 c N 0.765 119.272 118.600 -0.153 0.000 2.397 67 c HA 0.555 5.289 4.570 0.023 -0.151 0.325 67 c C -1.401 172.805 174.090 0.193 0.000 1.201 67 c CA -1.734 54.587 56.329 -0.012 0.000 1.377 67 c CB 0.462 42.851 42.510 -0.201 0.000 2.038 67 c HN 0.221 8.313 8.230 -0.231 0.000 0.457 68 S N 4.492 120.367 115.700 0.292 0.000 2.586 68 S HA 0.093 4.903 4.470 0.567 0.000 0.296 68 S C -1.308 173.396 174.600 0.174 0.000 1.120 68 S CA 0.282 58.677 58.200 0.325 0.000 0.927 68 S CB 2.089 65.398 63.200 0.181 0.000 1.114 68 S HN 0.632 8.960 8.310 0.206 0.106 0.453 69 G N 0.332 109.193 108.800 0.102 0.000 2.337 69 G HA2 -0.068 3.898 3.960 0.010 0.000 0.310 69 G HA3 -0.068 3.916 3.960 0.039 0.000 0.310 69 G C -3.383 171.482 174.900 -0.058 0.000 1.534 69 G CA -0.297 44.815 45.100 0.020 0.000 0.982 69 G HN -0.157 8.181 8.290 0.080 0.000 0.672 70 P HA 0.165 4.515 4.420 -0.116 0.000 0.306 70 P C -1.234 176.029 177.300 -0.061 0.000 1.301 70 P CA -0.622 62.433 63.100 -0.076 0.000 0.744 70 P CB 1.289 32.960 31.700 -0.048 0.000 1.400 71 S N -1.924 113.745 115.700 -0.053 0.000 2.652 71 S HA -0.005 4.445 4.470 -0.032 0.000 0.267 71 S C 0.453 175.044 174.600 -0.016 0.000 1.201 71 S CA -0.298 57.882 58.200 -0.034 0.000 0.996 71 S CB 0.395 63.575 63.200 -0.033 0.000 1.054 71 S HN -0.176 8.101 8.310 -0.055 0.000 0.561 72 S N 0.454 116.150 115.700 -0.007 0.000 2.655 72 S HA 0.009 4.478 4.470 -0.002 0.000 0.231 72 S C 0.971 175.570 174.600 -0.003 0.000 1.044 72 S CA 0.233 58.432 58.200 -0.002 0.000 0.910 72 S CB 0.504 63.707 63.200 0.005 0.000 0.833 72 S HN 0.087 8.393 8.310 -0.007 0.000 0.581 73 G N 0.000 108.798 108.800 -0.003 0.000 5.446 73 G HA2 0.000 nan 3.960 nan 0.000 0.244 73 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 73 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 73 G HN 0.000 8.289 8.290 -0.002 0.000 0.925