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 2dl4_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGNTY VALYKFVPQE NEDLEMRPGD IITLLEDSNE DWWKGKIQDR DATA SEQUENCE IGFFPANFVQ RLSGPSSG 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 3.771 119.471 115.700 -0.000 0.000 2.481 2 S HA 0.008 4.478 4.470 -0.001 0.000 0.282 2 S C 0.842 175.442 174.600 -0.001 0.000 1.243 2 S CA 0.222 58.422 58.200 -0.001 0.000 1.078 2 S CB 0.487 63.687 63.200 -0.000 0.000 0.916 2 S HN 0.021 8.331 8.310 0.000 0.000 0.495 3 S N 4.707 120.407 115.700 -0.001 0.000 3.614 3 S HA -0.330 4.138 4.470 -0.002 0.000 0.360 3 S C -0.229 174.370 174.600 -0.002 0.000 1.023 3 S CA 0.010 58.209 58.200 -0.002 0.000 1.114 3 S CB -0.257 62.942 63.200 -0.002 0.000 0.907 3 S HN 0.539 8.848 8.310 -0.001 0.000 0.470 4 G N -1.325 107.474 108.800 -0.002 0.000 2.720 4 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.237 4 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.237 4 G C -0.592 174.306 174.900 -0.003 0.000 1.239 4 G CA 0.078 45.178 45.100 -0.002 0.000 0.847 4 G HN -0.558 7.725 8.290 -0.001 0.006 0.593 5 S N -0.924 114.774 115.700 -0.004 0.000 3.066 5 S HA 0.034 4.501 4.470 -0.006 0.000 0.235 5 S C -0.163 174.433 174.600 -0.007 0.000 0.995 5 S CA 0.588 58.784 58.200 -0.006 0.000 0.835 5 S CB 0.344 63.539 63.200 -0.007 0.000 0.814 5 S HN -0.073 8.235 8.310 -0.004 0.000 0.594 6 S N 3.665 119.360 115.700 -0.009 0.000 2.488 6 S HA 0.169 4.633 4.470 -0.010 0.000 0.310 6 S C -0.666 173.934 174.600 0.000 0.000 1.093 6 S CA -0.409 57.786 58.200 -0.010 0.000 1.129 6 S CB -0.095 63.093 63.200 -0.020 0.000 0.989 6 S HN -0.160 8.145 8.310 -0.009 0.000 0.479 7 G N 4.082 112.884 108.800 0.002 0.000 3.506 7 G HA2 0.141 4.111 3.960 0.017 0.000 0.268 7 G HA3 0.141 4.104 3.960 0.005 0.000 0.268 7 G C -1.377 173.534 174.900 0.018 0.000 0.959 7 G CA -0.514 44.592 45.100 0.011 0.000 1.823 7 G HN 0.358 8.646 8.290 -0.003 0.000 0.615 8 N N 3.973 122.703 118.700 0.050 0.000 2.426 8 N HA 0.174 4.920 4.740 0.009 0.000 0.257 8 N C -1.254 174.367 175.510 0.184 0.000 1.002 8 N CA -0.284 52.818 53.050 0.088 0.000 0.942 8 N CB 2.046 40.631 38.487 0.162 0.000 1.112 8 N HN -0.500 7.860 8.380 0.051 0.050 0.499 9 T N 4.838 119.432 114.554 0.067 0.000 2.902 9 T HA 0.404 4.997 4.350 0.222 -0.110 0.283 9 T C -1.329 173.397 174.700 0.044 0.000 1.009 9 T CA 0.120 62.290 62.100 0.118 0.000 1.051 9 T CB 1.782 70.664 68.868 0.023 0.000 0.999 9 T HN 0.409 8.626 8.240 -0.037 0.000 0.474 10 Y N 2.943 123.250 120.300 0.011 0.000 2.477 10 Y HA 0.209 4.777 4.550 0.030 0.000 0.347 10 Y C -2.099 173.785 175.900 -0.026 0.000 0.981 10 Y CA -1.193 56.923 58.100 0.025 0.000 1.033 10 Y CB 4.097 42.621 38.460 0.107 0.000 1.245 10 Y HN 0.768 9.245 8.280 0.327 0.000 0.455 11 V N 3.234 123.193 119.914 0.076 0.000 2.328 11 V HA 0.587 4.882 4.120 -0.010 -0.181 0.278 11 V C -0.997 175.081 176.094 -0.026 0.000 1.021 11 V CA -2.622 59.677 62.300 -0.001 0.000 0.838 11 V CB 2.837 34.638 31.823 -0.037 0.000 0.999 11 V HN -0.186 8.036 8.190 0.054 0.000 0.447 12 A N 8.444 131.227 122.820 -0.061 0.000 2.566 12 A HA -0.124 4.163 4.320 -0.055 0.000 0.245 12 A C -0.069 177.421 177.584 -0.157 0.000 1.056 12 A CA 0.914 52.901 52.037 -0.084 0.000 0.757 12 A CB 0.006 18.958 19.000 -0.080 0.000 0.979 12 A HN 0.092 8.200 8.150 -0.069 0.000 0.508 13 L N 4.710 125.758 121.223 -0.292 0.000 2.127 13 L HA -0.123 3.941 4.340 -0.460 0.000 0.203 13 L C 0.234 176.621 176.870 -0.805 0.000 1.080 13 L CA 2.560 57.000 54.840 -0.667 0.000 0.768 13 L CB 0.500 41.915 42.059 -1.073 0.000 0.924 13 L HN 0.809 8.804 8.230 -0.207 0.111 0.444 14 Y N -5.828 114.378 120.300 -0.158 0.000 2.633 14 Y HA 0.185 4.661 4.550 -0.124 0.000 0.339 14 Y C -1.696 174.183 175.900 -0.035 0.000 1.045 14 Y CA -2.565 55.422 58.100 -0.188 0.000 1.098 14 Y CB 2.189 40.387 38.460 -0.436 0.000 1.296 14 Y HN -0.877 7.163 8.280 -0.399 0.000 0.494 15 K N 0.914 121.420 120.400 0.177 0.000 2.298 15 K HA -0.008 4.645 4.320 0.200 -0.213 0.280 15 K C -1.120 175.696 176.600 0.361 0.000 1.032 15 K CA -0.197 56.215 56.287 0.208 0.000 0.958 15 K CB 0.976 33.552 32.500 0.125 0.000 0.978 15 K HN -0.061 8.280 8.250 0.153 0.000 0.472 16 F N 7.519 127.621 119.950 0.253 0.000 2.450 16 F HA 0.188 4.984 4.527 0.448 0.000 0.332 16 F C -1.503 174.399 175.800 0.171 0.000 1.093 16 F CA -0.821 57.352 58.000 0.287 0.000 1.003 16 F CB 2.744 41.866 39.000 0.204 0.000 1.151 16 F HN 0.517 8.957 8.300 0.416 0.109 0.474 17 V N 7.528 127.160 119.914 -0.470 0.000 2.289 17 V HA 0.269 4.395 4.120 0.011 0.000 0.272 17 V C -2.450 173.496 176.094 -0.246 0.000 1.026 17 V CA -4.046 58.125 62.300 -0.214 0.000 0.807 17 V CB 0.695 32.425 31.823 -0.156 0.000 1.044 17 V HN 0.145 7.666 8.190 -1.116 0.000 0.443 18 P HA 0.158 4.894 4.420 0.527 0.000 0.271 18 P C -0.769 176.623 177.300 0.153 0.000 1.233 18 P CA -0.361 62.938 63.100 0.331 0.000 0.764 18 P CB 0.828 32.761 31.700 0.389 0.000 0.825 19 Q N 3.591 123.469 119.800 0.129 0.000 2.187 19 Q HA -0.148 4.221 4.340 0.050 0.000 0.199 19 Q C -0.233 175.816 176.000 0.082 0.000 0.957 19 Q CA 1.294 57.142 55.803 0.074 0.000 0.857 19 Q CB 0.949 29.717 28.738 0.050 0.000 0.929 19 Q HN 0.558 8.931 8.270 0.172 0.000 0.453 20 E N -2.726 117.542 120.200 0.114 0.000 2.369 20 E HA 0.195 4.591 4.350 0.077 0.000 0.270 20 E C -0.379 176.294 176.600 0.122 0.000 0.909 20 E CA -1.884 54.575 56.400 0.098 0.000 0.775 20 E CB 1.919 31.667 29.700 0.079 0.000 1.270 20 E HN -0.750 7.892 8.360 0.154 -0.189 0.445 21 N N 0.711 119.467 118.700 0.095 0.000 2.049 21 N HA -0.426 4.365 4.740 0.085 0.000 0.198 21 N C 1.211 176.789 175.510 0.114 0.000 1.030 21 N CA 3.466 56.569 53.050 0.089 0.000 0.870 21 N CB -0.064 38.461 38.487 0.064 0.000 1.045 21 N HN 0.505 8.930 8.380 0.076 0.000 0.434 22 E N -2.306 117.982 120.200 0.147 0.000 2.164 22 E HA -0.362 4.117 4.350 0.215 0.000 0.206 22 E C 0.439 177.221 176.600 0.303 0.000 1.032 22 E CA 2.111 58.660 56.400 0.248 0.000 0.832 22 E CB -0.401 29.468 29.700 0.282 0.000 0.742 22 E HN 0.215 8.654 8.360 0.126 -0.003 0.460 23 D N -1.804 118.768 120.400 0.286 0.000 2.357 23 D HA -0.088 4.797 4.640 0.408 0.000 0.242 23 D C -0.018 176.420 176.300 0.231 0.000 1.153 23 D CA 1.232 55.436 54.000 0.341 0.000 0.918 23 D CB 0.921 41.997 40.800 0.460 0.000 1.181 23 D HN -0.277 8.123 8.370 0.240 0.114 0.435 24 L N 0.119 121.452 121.223 0.184 0.000 2.346 24 L HA 0.381 4.788 4.340 0.112 0.000 0.274 24 L C -1.790 175.184 176.870 0.172 0.000 1.007 24 L CA -1.421 53.489 54.840 0.117 0.000 0.818 24 L CB 3.650 45.754 42.059 0.075 0.000 1.284 24 L HN -0.087 8.229 8.230 0.143 0.000 0.424 25 E N 4.568 124.874 120.200 0.176 0.000 2.216 25 E HA 0.095 4.691 4.350 0.410 0.000 0.279 25 E C -1.000 175.672 176.600 0.120 0.000 0.997 25 E CA -0.532 56.004 56.400 0.227 0.000 0.817 25 E CB 1.391 31.194 29.700 0.171 0.000 1.096 25 E HN 0.081 8.515 8.360 0.123 0.000 0.393 26 M N 1.128 120.823 119.600 0.159 0.000 2.575 26 M HA 0.458 4.948 4.480 0.016 0.000 0.284 26 M C -2.241 174.121 176.300 0.103 0.000 1.253 26 M CA -1.084 54.253 55.300 0.062 0.000 0.861 26 M CB 4.026 36.595 32.600 -0.052 0.000 1.733 26 M HN -0.412 8.052 8.290 0.291 0.000 0.462 27 R N -1.326 119.201 120.500 0.045 0.000 2.854 27 R HA 0.679 5.065 4.340 0.077 0.000 0.271 27 R C -2.340 173.965 176.300 0.008 0.000 0.996 27 R CA -2.990 53.136 56.100 0.044 0.000 0.961 27 R CB 1.445 31.763 30.300 0.030 0.000 1.182 27 R HN 0.383 8.658 8.270 0.008 0.000 0.479 28 P HA -0.026 4.561 4.420 -0.086 -0.218 0.267 28 P C -0.490 176.783 177.300 -0.044 0.000 1.328 28 P CA 0.255 63.328 63.100 -0.045 0.000 0.990 28 P CB -1.410 30.270 31.700 -0.033 0.000 1.168 29 G N 4.767 113.536 108.800 -0.053 0.000 2.321 29 G HA2 -0.226 3.704 3.960 -0.050 0.000 0.174 29 G HA3 -0.226 3.714 3.960 -0.033 0.000 0.174 29 G C -0.964 173.915 174.900 -0.035 0.000 1.008 29 G CA -0.247 44.828 45.100 -0.042 0.000 0.739 29 G HN -0.056 8.196 8.290 -0.063 0.000 0.502 30 D N -0.211 120.166 120.400 -0.038 0.000 2.385 30 D HA 0.466 5.089 4.640 -0.027 0.000 0.254 30 D C -1.469 174.807 176.300 -0.040 0.000 1.053 30 D CA -1.459 52.520 54.000 -0.036 0.000 0.992 30 D CB 2.225 43.002 40.800 -0.038 0.000 1.145 30 D HN -0.670 7.673 8.370 -0.045 0.000 0.523 31 I N -0.227 120.324 120.570 -0.032 0.000 2.355 31 I HA 0.199 4.478 4.170 -0.015 -0.118 0.288 31 I C -0.581 175.521 176.117 -0.025 0.000 0.999 31 I CA -1.757 59.531 61.300 -0.020 0.000 1.163 31 I CB -0.171 37.823 38.000 -0.010 0.000 1.316 31 I HN 0.036 8.228 8.210 -0.029 0.000 0.454 32 I N 8.938 129.495 120.570 -0.023 0.000 2.412 32 I HA 0.171 4.310 4.170 -0.052 0.000 0.296 32 I C -0.780 175.374 176.117 0.061 0.000 0.987 32 I CA -1.119 60.156 61.300 -0.041 0.000 1.180 32 I CB 2.297 40.164 38.000 -0.221 0.000 1.340 32 I HN 1.038 9.248 8.210 -0.000 0.000 0.455 33 T N 8.957 123.546 114.554 0.058 0.000 2.762 33 T HA 0.215 4.631 4.350 0.110 0.000 0.303 33 T C -0.634 174.124 174.700 0.097 0.000 0.977 33 T CA -0.350 61.800 62.100 0.083 0.000 0.961 33 T CB -0.089 68.807 68.868 0.047 0.000 0.944 33 T HN 0.230 8.488 8.240 0.030 0.000 0.481 34 L N 9.249 130.537 121.223 0.108 0.000 2.597 34 L HA -0.166 4.331 4.340 0.046 -0.130 0.271 34 L C -1.504 175.361 176.870 -0.009 0.000 1.157 34 L CA 0.643 55.486 54.840 0.005 0.000 0.928 34 L CB -0.365 41.584 42.059 -0.183 0.000 1.216 34 L HN -0.229 8.112 8.230 0.185 0.000 0.481 35 L N 5.023 126.242 121.223 -0.007 0.000 2.262 35 L HA 0.145 4.480 4.340 -0.009 0.000 0.197 35 L C 0.734 177.584 176.870 -0.034 0.000 1.073 35 L CA 0.633 55.466 54.840 -0.012 0.000 0.800 35 L CB 0.738 42.799 42.059 0.002 0.000 0.987 35 L HN -0.172 8.067 8.230 0.015 0.000 0.470 36 E N -0.160 120.019 120.200 -0.034 0.000 2.145 36 E HA 0.117 4.448 4.350 -0.032 0.000 0.270 36 E C -1.593 174.960 176.600 -0.078 0.000 0.906 36 E CA -0.846 55.538 56.400 -0.027 0.000 0.761 36 E CB 1.610 31.331 29.700 0.035 0.000 1.116 36 E HN -0.780 7.566 8.360 -0.024 0.000 0.408 37 D N 5.497 125.821 120.400 -0.126 0.000 2.720 37 D HA 0.157 4.616 4.640 -0.301 0.000 0.285 37 D C -0.565 175.698 176.300 -0.061 0.000 1.359 37 D CA -1.161 52.686 54.000 -0.256 0.000 0.818 37 D CB -0.182 40.329 40.800 -0.481 0.000 1.108 37 D HN 0.504 8.819 8.370 -0.092 0.000 0.474 38 S N 0.101 115.818 115.700 0.028 0.000 2.387 38 S HA -0.173 4.316 4.470 0.031 0.000 0.226 38 S C 0.540 175.207 174.600 0.113 0.000 1.026 38 S CA 1.786 60.018 58.200 0.053 0.000 0.972 38 S CB 0.651 63.875 63.200 0.039 0.000 0.814 38 S HN 0.162 8.914 8.310 0.030 -0.424 0.477 39 N N -0.079 118.728 118.700 0.179 0.000 2.322 39 N HA -0.056 4.750 4.740 0.111 0.000 0.270 39 N C 0.047 175.753 175.510 0.326 0.000 1.286 39 N CA 0.157 53.320 53.050 0.189 0.000 0.948 39 N CB 0.763 39.332 38.487 0.138 0.000 1.164 39 N HN -0.609 8.038 8.380 0.188 -0.154 0.551 40 E N -1.194 119.118 120.200 0.186 0.000 2.475 40 E HA 0.069 4.696 4.350 0.461 0.000 0.205 40 E C -0.337 176.182 176.600 -0.135 0.000 0.822 40 E CA 1.532 58.037 56.400 0.176 0.000 1.240 40 E CB -0.257 29.520 29.700 0.128 0.000 1.222 40 E HN 0.204 8.620 8.360 0.093 0.000 0.581 41 D N 0.009 120.360 120.400 -0.082 0.000 2.091 41 D HA -0.090 4.483 4.640 -0.113 0.000 0.199 41 D C -0.782 175.441 176.300 -0.128 0.000 0.980 41 D CA 2.085 56.058 54.000 -0.046 0.000 0.831 41 D CB 0.500 41.377 40.800 0.128 0.000 0.987 41 D HN 0.172 8.539 8.370 -0.006 0.000 0.460 42 W N -3.355 117.673 121.300 -0.454 0.000 2.736 42 W HA 0.114 4.419 4.660 -0.592 0.000 0.335 42 W C -1.915 174.335 176.519 -0.447 0.000 1.059 42 W CA -0.561 56.488 57.345 -0.494 0.000 1.226 42 W CB 2.573 31.842 29.460 -0.319 0.000 1.416 42 W HN -0.556 7.673 8.180 0.082 0.000 0.505 43 W N -1.084 119.998 121.300 -0.363 0.000 2.799 43 W HA 0.316 4.820 4.660 -0.261 0.000 0.349 43 W C -1.669 174.327 176.519 -0.871 0.000 1.100 43 W CA -2.455 54.583 57.345 -0.511 0.000 1.174 43 W CB 3.743 32.890 29.460 -0.522 0.000 1.427 43 W HN 0.293 8.105 8.180 -0.615 0.000 0.547 44 K N -0.153 120.115 120.400 -0.221 0.000 2.207 44 K HA 0.450 4.576 4.320 -0.324 0.000 0.255 44 K C -1.061 175.530 176.600 -0.015 0.000 0.941 44 K CA -1.529 54.657 56.287 -0.168 0.000 0.825 44 K CB 3.454 35.996 32.500 0.070 0.000 1.119 44 K HN 0.170 8.400 8.250 -0.033 0.000 0.430 45 G N 2.249 111.202 108.800 0.255 0.000 2.870 45 G HA2 0.543 4.758 3.960 0.138 0.000 0.299 45 G HA3 0.543 4.764 3.960 0.458 0.013 0.299 45 G C -3.320 171.665 174.900 0.142 0.000 1.324 45 G CA -0.515 44.752 45.100 0.279 0.000 0.808 45 G HN -0.250 8.213 8.290 0.289 0.000 0.535 46 K N -0.296 120.153 120.400 0.081 0.000 2.471 46 K HA 0.407 4.737 4.320 0.016 0.000 0.252 46 K C -1.616 174.988 176.600 0.006 0.000 0.938 46 K CA -1.048 55.255 56.287 0.026 0.000 0.796 46 K CB 3.349 35.857 32.500 0.013 0.000 1.161 46 K HN 0.048 8.239 8.250 0.087 0.111 0.425 47 I N 5.681 126.245 120.570 -0.010 0.000 2.822 47 I HA 0.213 4.367 4.170 -0.026 0.000 0.312 47 I C 0.376 176.486 176.117 -0.012 0.000 1.011 47 I CA -1.187 60.100 61.300 -0.022 0.000 1.105 47 I CB 2.277 40.255 38.000 -0.036 0.000 1.291 47 I HN 0.594 8.715 8.210 -0.008 0.084 0.474 48 Q N 2.300 122.094 119.800 -0.011 0.000 1.928 48 Q HA -0.475 3.862 4.340 -0.005 0.000 0.223 48 Q C 0.677 176.675 176.000 -0.004 0.000 1.042 48 Q CA 3.629 59.428 55.803 -0.006 0.000 0.892 48 Q CB 0.175 28.909 28.738 -0.005 0.000 1.001 48 Q HN 0.570 8.830 8.270 -0.016 0.000 0.419 49 D N -5.018 115.380 120.400 -0.002 0.000 2.479 49 D HA 0.143 4.783 4.640 -0.001 0.000 0.218 49 D C -1.456 174.845 176.300 0.002 0.000 1.177 49 D CA -0.056 53.944 54.000 0.001 0.000 0.830 49 D CB 0.417 41.219 40.800 0.004 0.000 1.014 49 D HN 0.194 8.562 8.370 -0.002 0.000 0.503 50 R N -0.966 119.533 120.500 -0.001 0.000 2.803 50 R HA 0.395 4.738 4.340 0.005 0.000 0.276 50 R C -2.146 174.149 176.300 -0.009 0.000 0.978 50 R CA -1.284 54.817 56.100 0.001 0.000 0.939 50 R CB 3.266 33.571 30.300 0.008 0.000 1.179 50 R HN -0.453 7.629 8.270 -0.005 0.185 0.472 51 I N -2.453 118.109 120.570 -0.014 0.000 2.984 51 I HA 0.127 4.285 4.170 -0.021 0.000 0.303 51 I C -1.531 174.541 176.117 -0.075 0.000 1.381 51 I CA -0.773 60.504 61.300 -0.038 0.000 0.988 51 I CB 4.478 42.446 38.000 -0.053 0.000 1.307 51 I HN 0.229 8.435 8.210 -0.006 0.000 0.460 52 G N 0.444 109.155 108.800 -0.149 0.000 2.350 52 G HA2 0.002 3.590 3.960 -0.620 0.000 0.282 52 G HA3 0.002 3.861 3.960 -0.169 0.000 0.282 52 G C -2.541 172.166 174.900 -0.321 0.000 1.314 52 G CA 0.071 44.970 45.100 -0.335 0.000 0.915 52 G HN -0.511 7.709 8.290 -0.117 0.000 0.499 53 F N -1.501 118.505 119.950 0.093 0.000 2.378 53 F HA 0.386 4.864 4.527 -0.082 0.000 0.325 53 F C -1.108 174.732 175.800 0.066 0.000 1.097 53 F CA -0.480 57.541 58.000 0.036 0.000 1.079 53 F CB 2.259 41.293 39.000 0.057 0.000 1.240 53 F HN -0.548 7.643 8.300 -0.182 0.000 0.519 54 F N -6.386 113.620 119.950 0.094 0.000 2.703 54 F HA 0.523 4.533 4.527 -0.862 0.000 0.308 54 F C -3.188 172.117 175.800 -0.825 0.000 1.126 54 F CA -2.675 55.003 58.000 -0.536 0.000 0.959 54 F CB 1.098 39.756 39.000 -0.569 0.000 1.297 54 F HN 0.348 8.465 8.300 -0.305 0.000 0.441 55 P HA 0.047 2.889 4.420 -2.630 0.000 0.271 55 P C -1.017 175.867 177.300 -0.694 0.000 1.218 55 P CA -0.563 61.408 63.100 -1.882 0.000 0.780 55 P CB 0.930 31.454 31.700 -1.961 0.000 0.901 56 A N 2.019 124.401 122.820 -0.730 0.000 1.975 56 A HA -0.211 3.995 4.320 -0.190 0.000 0.215 56 A C 1.540 179.036 177.584 -0.146 0.000 1.170 56 A CA 2.306 54.024 52.037 -0.533 0.000 0.656 56 A CB 0.274 18.394 19.000 -1.467 0.000 0.821 56 A HN -0.136 7.454 8.150 -0.934 0.000 0.449 57 N N -2.824 115.805 118.700 -0.118 0.000 2.585 57 N HA -0.234 4.558 4.740 0.086 0.000 0.188 57 N C -0.013 175.722 175.510 0.376 0.000 1.102 57 N CA 2.120 55.243 53.050 0.122 0.000 0.920 57 N CB -0.865 37.703 38.487 0.135 0.000 0.963 57 N HN 0.222 8.430 8.380 -0.287 0.000 0.447 58 F N -2.502 117.463 119.950 0.026 0.000 2.446 58 F HA 0.079 4.804 4.527 0.330 0.000 0.292 58 F C -0.390 175.427 175.800 0.028 0.000 1.096 58 F CA 0.150 58.229 58.000 0.132 0.000 1.438 58 F CB 0.664 39.731 39.000 0.112 0.000 1.107 58 F HN -0.748 7.632 8.300 0.286 0.091 0.546 59 V N -7.338 112.730 119.914 0.257 0.000 3.193 59 V HA 0.396 4.698 4.120 0.093 -0.127 0.320 59 V C -0.799 175.457 176.094 0.271 0.000 1.112 59 V CA -3.667 58.767 62.300 0.223 0.000 1.026 59 V CB 2.138 34.161 31.823 0.333 0.000 1.128 59 V HN -0.754 7.501 8.190 0.286 0.107 0.452 60 Q N 0.923 120.868 119.800 0.242 0.000 2.350 60 Q HA 0.215 4.702 4.340 0.246 0.000 0.255 60 Q C -0.652 175.340 176.000 -0.012 0.000 0.951 60 Q CA -1.465 54.434 55.803 0.160 0.000 0.751 60 Q CB 2.795 31.555 28.738 0.038 0.000 1.296 60 Q HN -0.134 8.258 8.270 0.203 0.000 0.453 61 R N 7.169 127.573 120.500 -0.160 0.000 2.478 61 R HA -0.324 2.632 4.340 -2.307 0.000 0.281 61 R C -0.466 175.553 176.300 -0.470 0.000 0.939 61 R CA 1.266 56.819 56.100 -0.912 0.000 1.120 61 R CB 0.157 30.127 30.300 -0.550 0.000 0.885 61 R HN 0.431 8.824 8.270 0.205 0.000 0.415 62 L N 7.527 128.455 121.223 -0.492 0.000 2.295 62 L HA 0.112 4.346 4.340 -0.177 0.000 0.288 62 L C -0.064 176.694 176.870 -0.186 0.000 1.079 62 L CA 0.074 54.770 54.840 -0.240 0.000 0.830 62 L CB -0.473 41.483 42.059 -0.171 0.000 1.200 62 L HN 0.519 8.309 8.230 -0.732 0.000 0.438 63 S N 5.370 120.991 115.700 -0.132 0.000 2.345 63 S HA -0.151 4.258 4.470 -0.102 0.000 0.219 63 S C 0.494 175.053 174.600 -0.069 0.000 1.031 63 S CA 1.450 59.594 58.200 -0.093 0.000 0.984 63 S CB 0.422 63.583 63.200 -0.065 0.000 0.874 63 S HN 0.383 8.622 8.310 -0.119 0.000 0.451 64 G N 0.293 109.057 108.800 -0.060 0.000 2.369 64 G HA2 -0.063 3.869 3.960 -0.047 0.000 0.293 64 G HA3 -0.063 3.873 3.960 -0.041 0.000 0.293 64 G C -3.012 171.866 174.900 -0.036 0.000 1.301 64 G CA -0.605 44.468 45.100 -0.046 0.000 0.913 64 G HN -0.433 7.819 8.290 -0.063 0.000 0.540 65 P HA 0.046 4.451 4.420 -0.025 0.000 0.267 65 P C -0.651 176.637 177.300 -0.021 0.000 1.328 65 P CA -0.153 62.932 63.100 -0.024 0.000 0.990 65 P CB -0.230 31.458 31.700 -0.021 0.000 1.168 66 S N 5.035 120.723 115.700 -0.021 0.000 2.537 66 S HA -0.034 4.426 4.470 -0.017 0.000 0.286 66 S C -0.809 173.783 174.600 -0.014 0.000 1.299 66 S CA 1.024 59.214 58.200 -0.017 0.000 1.067 66 S CB 0.275 63.465 63.200 -0.016 0.000 0.864 66 S HN -0.041 8.255 8.310 -0.023 0.000 0.494 67 S N 3.211 118.903 115.700 -0.012 0.000 2.587 67 S HA 0.174 4.638 4.470 -0.009 0.000 0.269 67 S C -0.320 174.275 174.600 -0.008 0.000 1.154 67 S CA -0.535 57.659 58.200 -0.010 0.000 0.824 67 S CB 1.199 64.392 63.200 -0.010 0.000 1.118 67 S HN -0.004 8.299 8.310 -0.012 0.000 0.462 68 G N 0.000 108.796 108.800 -0.007 0.000 0.000 68 G HA2 0.000 nan 3.960 nan 0.000 0.000 68 G HA3 0.000 3.957 3.960 -0.005 0.000 0.000 68 G CA 0.000 45.096 45.100 -0.006 0.000 0.000 68 G HN 0.000 8.286 8.290 -0.007 0.000 0.000