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 2cqh_1_A DATA FIRST_RESID -5 DATA SEQUENCE GSSGSSGMNK LYIGNLSPAV TADDLRQLFG DRKLPLAGQV LLKSGYAFVD DATA SEQUENCE YPDQNWAIRA IETLSGKVEL HGKIMEVDYS VSKKLRSSGP 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 -5 G HA2 0.000 nan 3.960 nan 0.000 0.244 -5 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 -5 G C 0.000 174.895 174.900 -0.009 0.000 0.946 -5 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 -4 S N 2.200 117.895 115.700 -0.009 0.000 2.532 -4 S HA 0.424 4.887 4.470 -0.011 0.000 0.318 -4 S C -0.851 173.742 174.600 -0.011 0.000 1.083 -4 S CA -0.126 58.068 58.200 -0.011 0.000 1.131 -4 S CB -0.377 62.817 63.200 -0.011 0.000 0.973 -4 S HN -0.028 8.277 8.310 -0.008 0.000 0.468 -3 S N 3.234 118.927 115.700 -0.012 0.000 2.625 -3 S HA 0.337 4.799 4.470 -0.013 0.000 0.271 -3 S C -1.337 173.254 174.600 -0.014 0.000 1.161 -3 S CA -0.094 58.098 58.200 -0.013 0.000 0.820 -3 S CB 1.067 64.260 63.200 -0.011 0.000 1.137 -3 S HN 0.174 8.476 8.310 -0.012 0.000 0.470 -2 G N 0.951 109.742 108.800 -0.015 0.000 2.716 -2 G HA2 -0.028 3.922 3.960 -0.016 0.000 0.299 -2 G HA3 -0.028 3.921 3.960 -0.019 0.000 0.299 -2 G C -1.857 173.033 174.900 -0.016 0.000 1.450 -2 G CA -0.030 45.060 45.100 -0.016 0.000 0.968 -2 G HN -0.091 8.191 8.290 -0.014 0.000 0.566 -1 S N 2.706 118.397 115.700 -0.015 0.000 2.439 -1 S HA 0.202 4.664 4.470 -0.012 0.000 0.282 -1 S C 0.670 175.261 174.600 -0.015 0.000 1.170 -1 S CA -0.688 57.503 58.200 -0.014 0.000 1.054 -1 S CB 0.686 63.879 63.200 -0.012 0.000 0.956 -1 S HN -0.095 8.205 8.310 -0.016 0.000 0.490 0 S N 5.398 121.090 115.700 -0.014 0.000 2.536 0 S HA -0.214 4.246 4.470 -0.017 0.000 0.290 0 S C 0.203 174.795 174.600 -0.014 0.000 1.302 0 S CA 0.843 59.034 58.200 -0.014 0.000 1.037 0 S CB 0.451 63.645 63.200 -0.010 0.000 0.804 0 S HN 0.194 8.496 8.310 -0.013 0.000 0.506 1 G N 3.463 112.252 108.800 -0.018 0.000 3.218 1 G HA2 -0.054 3.898 3.960 -0.013 0.000 0.143 1 G HA3 -0.054 3.889 3.960 -0.027 0.000 0.143 1 G C -1.783 173.098 174.900 -0.032 0.000 1.220 1 G CA 0.447 45.535 45.100 -0.021 0.000 1.382 1 G HN 0.340 8.619 8.290 -0.019 0.000 0.682 2 M N 1.797 121.362 119.600 -0.059 0.000 2.252 2 M HA -0.088 4.313 4.480 -0.131 0.000 0.329 2 M C -0.909 175.325 176.300 -0.110 0.000 1.101 2 M CA 0.413 55.647 55.300 -0.110 0.000 1.117 2 M CB -0.115 32.411 32.600 -0.123 0.000 1.563 2 M HN -0.005 8.252 8.290 -0.055 0.000 0.445 3 N N 1.402 119.986 118.700 -0.193 0.000 2.761 3 N HA 0.228 4.945 4.740 -0.037 0.000 0.283 3 N C -1.316 174.103 175.510 -0.152 0.000 1.377 3 N CA -0.772 52.224 53.050 -0.090 0.000 0.791 3 N CB 4.125 42.682 38.487 0.116 0.000 1.540 3 N HN 0.251 8.419 8.380 -0.354 0.000 0.539 4 K N -2.266 118.186 120.400 0.087 0.000 2.522 4 K HA 0.424 4.893 4.320 0.099 -0.089 0.275 4 K C -1.582 175.255 176.600 0.395 0.000 1.006 4 K CA -0.808 55.582 56.287 0.172 0.000 0.890 4 K CB 4.612 37.171 32.500 0.099 0.000 1.475 4 K HN 0.137 8.487 8.250 0.166 0.000 0.441 5 L N -1.383 120.095 121.223 0.425 0.000 2.329 5 L HA 0.337 5.006 4.340 0.422 -0.076 0.279 5 L C -1.351 175.800 176.870 0.468 0.000 1.014 5 L CA -0.932 54.157 54.840 0.416 0.000 0.814 5 L CB 1.881 44.150 42.059 0.349 0.000 1.257 5 L HN 0.663 9.006 8.230 0.371 0.109 0.424 6 Y N 5.530 126.027 120.300 0.327 0.000 2.327 6 Y HA 0.341 5.305 4.550 0.506 -0.111 0.336 6 Y C -2.047 173.952 175.900 0.166 0.000 1.035 6 Y CA -2.019 56.284 58.100 0.338 0.000 1.165 6 Y CB 1.582 40.234 38.460 0.319 0.000 1.181 6 Y HN 0.831 9.451 8.280 0.462 -0.063 0.494 7 I N 7.445 127.807 120.570 -0.346 0.000 2.362 7 I HA 0.736 4.836 4.170 -0.455 -0.203 0.289 7 I C -0.736 175.026 176.117 -0.590 0.000 0.994 7 I CA -1.510 59.525 61.300 -0.442 0.000 1.158 7 I CB 1.290 39.227 38.000 -0.106 0.000 1.315 7 I HN 0.854 9.040 8.210 -0.040 0.000 0.451 8 G N 3.309 111.728 108.800 -0.634 0.000 2.537 8 G HA2 0.535 4.467 3.960 -0.046 0.000 0.323 8 G HA3 0.535 4.348 3.960 -0.244 0.000 0.323 8 G C -1.612 173.234 174.900 -0.090 0.000 1.207 8 G CA -2.037 42.906 45.100 -0.262 0.000 0.976 8 G HN 0.551 8.481 8.290 -0.600 0.000 0.487 9 N N -1.995 116.708 118.700 0.005 0.000 2.816 9 N HA -0.431 4.323 4.740 0.023 0.000 0.247 9 N C -1.264 174.244 175.510 -0.003 0.000 1.100 9 N CA 0.748 53.800 53.050 0.005 0.000 0.687 9 N CB -0.283 38.196 38.487 -0.012 0.000 1.003 9 N HN 0.305 8.723 8.380 0.063 0.000 0.554 10 L N -0.237 120.987 121.223 0.001 0.000 2.262 10 L HA 0.284 4.618 4.340 -0.010 0.000 0.288 10 L C -0.517 176.326 176.870 -0.045 0.000 1.035 10 L CA -1.198 53.631 54.840 -0.018 0.000 0.820 10 L CB 0.565 42.607 42.059 -0.028 0.000 1.204 10 L HN -0.711 7.535 8.230 0.026 0.000 0.424 11 S N 4.757 120.412 115.700 -0.075 0.000 2.559 11 S HA -0.075 4.332 4.470 -0.104 0.000 0.282 11 S C 0.432 174.923 174.600 -0.182 0.000 1.336 11 S CA -1.479 56.627 58.200 -0.156 0.000 1.037 11 S CB 0.854 63.867 63.200 -0.313 0.000 0.853 11 S HN 0.411 8.694 8.310 -0.045 0.000 0.523 12 P HA 0.028 4.384 4.420 -0.106 0.000 0.239 12 P C -1.320 175.886 177.300 -0.156 0.000 1.184 12 P CA 1.015 64.037 63.100 -0.129 0.000 0.760 12 P CB -0.293 31.353 31.700 -0.089 0.000 0.884 13 A N -2.354 120.298 122.820 -0.279 0.000 2.252 13 A HA 0.091 4.337 4.320 -0.124 0.000 0.213 13 A C 0.347 177.841 177.584 -0.151 0.000 1.188 13 A CA -0.225 51.660 52.037 -0.252 0.000 0.863 13 A CB 1.024 19.795 19.000 -0.382 0.000 0.893 13 A HN -0.319 7.491 8.150 -0.396 0.103 0.495 14 V N 1.482 121.291 119.914 -0.175 0.000 2.655 14 V HA -0.180 4.005 4.120 0.109 0.000 0.300 14 V C -0.180 175.910 176.094 -0.006 0.000 1.044 14 V CA 1.130 63.424 62.300 -0.010 0.000 1.095 14 V CB 0.079 31.899 31.823 -0.006 0.000 0.952 14 V HN -0.626 7.290 8.190 -0.258 0.119 0.485 15 T N 2.134 116.706 114.554 0.029 0.000 2.930 15 T HA 0.180 4.523 4.350 -0.012 0.000 0.290 15 T C 0.345 175.053 174.700 0.012 0.000 1.052 15 T CA -2.767 59.339 62.100 0.010 0.000 1.017 15 T CB 3.119 71.998 68.868 0.018 0.000 1.137 15 T HN -0.558 7.721 8.240 0.065 0.000 0.511 16 A N 0.885 123.704 122.820 -0.003 0.000 1.948 16 A HA -0.308 4.005 4.320 -0.011 0.000 0.220 16 A C 1.726 179.316 177.584 0.011 0.000 1.177 16 A CA 3.393 55.427 52.037 -0.005 0.000 0.636 16 A CB -0.767 18.225 19.000 -0.013 0.000 0.815 16 A HN 0.546 8.691 8.150 -0.010 0.000 0.449 17 D N -2.868 117.543 120.400 0.017 0.000 2.123 17 D HA -0.277 4.376 4.640 0.022 0.000 0.196 17 D C 1.961 178.286 176.300 0.042 0.000 0.992 17 D CA 3.288 57.303 54.000 0.026 0.000 0.833 17 D CB -0.267 40.546 40.800 0.023 0.000 0.954 17 D HN 0.139 8.502 8.370 0.014 0.016 0.455 18 D N -0.225 120.205 120.400 0.050 0.000 2.144 18 D HA -0.182 4.493 4.640 0.058 0.000 0.200 18 D C 2.267 178.624 176.300 0.095 0.000 0.978 18 D CA 2.752 56.792 54.000 0.067 0.000 0.833 18 D CB 0.082 40.929 40.800 0.078 0.000 0.961 18 D HN -0.835 7.473 8.370 0.045 0.089 0.470 19 L N -1.259 120.019 121.223 0.092 0.000 2.017 19 L HA -0.435 4.032 4.340 0.211 0.000 0.208 19 L C 1.899 178.875 176.870 0.177 0.000 1.073 19 L CA 3.407 58.332 54.840 0.141 0.000 0.745 19 L CB -0.241 41.849 42.059 0.053 0.000 0.894 19 L HN -0.236 7.955 8.230 0.063 0.077 0.432 20 R N -2.764 117.786 120.500 0.082 0.000 2.092 20 R HA -0.404 3.971 4.340 0.058 0.000 0.231 20 R C 2.128 178.511 176.300 0.139 0.000 1.119 20 R CA 3.174 59.322 56.100 0.081 0.000 0.970 20 R CB -0.793 29.526 30.300 0.032 0.000 0.864 20 R HN 0.114 8.414 8.270 0.050 0.000 0.440 21 Q N 0.749 120.616 119.800 0.110 0.000 2.119 21 Q HA -0.263 4.128 4.340 0.085 0.000 0.201 21 Q C 2.404 178.471 176.000 0.112 0.000 0.972 21 Q CA 3.039 58.898 55.803 0.094 0.000 0.847 21 Q CB 0.001 28.776 28.738 0.061 0.000 0.903 21 Q HN -0.121 8.203 8.270 0.091 0.000 0.433 22 L N 0.467 121.777 121.223 0.145 0.000 2.027 22 L HA -0.326 4.045 4.340 0.051 0.000 0.206 22 L C 1.830 178.768 176.870 0.113 0.000 1.074 22 L CA 3.396 58.303 54.840 0.111 0.000 0.745 22 L CB -0.252 41.877 42.059 0.117 0.000 0.898 22 L HN -0.002 8.143 8.230 0.162 0.182 0.433 23 F N -2.162 117.816 119.950 0.047 0.000 2.102 23 F HA -0.358 4.200 4.527 0.052 0.000 0.298 23 F C 2.201 178.049 175.800 0.080 0.000 1.105 23 F CA 4.404 62.450 58.000 0.077 0.000 1.239 23 F CB -0.436 38.647 39.000 0.139 0.000 0.991 23 F HN -0.156 8.481 8.300 0.561 0.000 0.474 24 G N -2.404 106.553 108.800 0.262 0.000 2.408 24 G HA2 -0.385 3.688 3.960 0.187 0.000 0.217 24 G HA3 -0.385 3.660 3.960 0.141 0.000 0.217 24 G C 1.493 176.451 174.900 0.097 0.000 1.150 24 G CA 1.861 47.061 45.100 0.166 0.000 0.776 24 G HN 0.011 8.469 8.290 0.280 0.000 0.542 25 D N 1.722 122.165 120.400 0.072 0.000 2.178 25 D HA -0.149 4.510 4.640 0.032 0.000 0.201 25 D C 1.686 177.990 176.300 0.006 0.000 0.980 25 D CA 2.733 56.752 54.000 0.031 0.000 0.842 25 D CB 0.104 40.915 40.800 0.019 0.000 0.948 25 D HN -0.185 8.133 8.370 0.091 0.106 0.472 26 R N -2.772 117.721 120.500 -0.011 0.000 2.363 26 R HA 0.145 4.453 4.340 -0.054 0.000 0.236 26 R C -0.525 175.757 176.300 -0.030 0.000 0.966 26 R CA -1.151 54.916 56.100 -0.055 0.000 1.100 26 R CB -0.142 30.075 30.300 -0.138 0.000 1.125 26 R HN -0.736 7.414 8.270 0.004 0.122 0.514 27 K N -4.310 116.103 120.400 0.022 0.000 3.129 27 K HA -0.295 4.112 4.320 0.068 -0.046 0.273 27 K C -0.912 175.744 176.600 0.094 0.000 1.123 27 K CA 0.640 56.957 56.287 0.050 0.000 0.800 27 K CB -2.656 29.857 32.500 0.022 0.000 1.238 27 K HN -0.095 7.970 8.250 0.033 0.205 0.492 28 L N -0.214 121.096 121.223 0.144 0.000 2.457 28 L HA 0.374 4.927 4.340 0.356 0.000 0.252 28 L C -2.267 174.912 176.870 0.516 0.000 1.132 28 L CA -2.505 52.517 54.840 0.303 0.000 0.938 28 L CB 0.829 42.932 42.059 0.074 0.000 1.246 28 L HN -0.258 8.027 8.230 0.126 0.021 0.476 29 P HA 0.049 4.620 4.420 0.252 0.000 0.272 29 P C -1.159 176.288 177.300 0.245 0.000 1.223 29 P CA -1.025 62.246 63.100 0.284 0.000 0.784 29 P CB 0.837 32.638 31.700 0.168 0.000 0.923 30 L N 0.302 121.582 121.223 0.094 0.000 2.259 30 L HA 0.111 4.343 4.340 -0.179 0.000 0.288 30 L C 0.267 177.059 176.870 -0.131 0.000 1.051 30 L CA -0.763 54.029 54.840 -0.079 0.000 0.824 30 L CB -0.373 41.617 42.059 -0.115 0.000 1.206 30 L HN 0.102 8.387 8.230 0.091 0.000 0.429 31 A N 4.625 127.309 122.820 -0.226 0.000 2.503 31 A HA 0.145 4.399 4.320 -0.111 0.000 0.263 31 A C -0.870 176.613 177.584 -0.168 0.000 1.360 31 A CA 0.467 52.400 52.037 -0.172 0.000 0.969 31 A CB 0.413 19.302 19.000 -0.185 0.000 1.000 31 A HN 0.550 8.476 8.150 -0.374 0.000 0.530 32 G N -2.577 106.125 108.800 -0.164 0.000 3.198 32 G HA2 0.179 4.066 3.960 -0.123 0.000 0.166 32 G HA3 0.179 4.038 3.960 -0.169 0.000 0.166 32 G C -2.098 172.739 174.900 -0.105 0.000 1.134 32 G CA -0.756 44.260 45.100 -0.141 0.000 0.941 32 G HN -0.316 7.758 8.290 -0.165 0.116 0.639 33 Q N -0.401 119.342 119.800 -0.095 0.000 2.348 33 Q HA 0.349 4.653 4.340 -0.061 0.000 0.271 33 Q C -1.453 174.513 176.000 -0.056 0.000 1.067 33 Q CA -0.434 55.331 55.803 -0.063 0.000 0.839 33 Q CB 2.971 31.683 28.738 -0.044 0.000 1.354 33 Q HN 0.028 8.235 8.270 -0.106 0.000 0.447 34 V N 1.306 121.195 119.914 -0.043 0.000 2.604 34 V HA 0.452 4.670 4.120 -0.037 -0.121 0.305 34 V C -0.637 175.463 176.094 0.011 0.000 1.043 34 V CA -0.742 61.535 62.300 -0.040 0.000 0.888 34 V CB 2.014 33.784 31.823 -0.089 0.000 0.995 34 V HN 0.123 8.290 8.190 -0.038 0.000 0.429 35 L N 7.240 128.499 121.223 0.061 0.000 2.385 35 L HA 0.433 4.810 4.340 0.061 0.000 0.273 35 L C -1.975 174.905 176.870 0.016 0.000 0.990 35 L CA -0.360 54.541 54.840 0.100 0.000 0.821 35 L CB 4.104 46.334 42.059 0.286 0.000 1.279 35 L HN 0.903 9.077 8.230 0.069 0.097 0.412 36 L N 3.775 124.978 121.223 -0.032 0.000 2.316 36 L HA 0.245 4.490 4.340 -0.158 0.000 0.280 36 L C -1.426 175.334 176.870 -0.183 0.000 1.006 36 L CA -0.604 54.166 54.840 -0.116 0.000 0.836 36 L CB 1.393 43.403 42.059 -0.082 0.000 1.221 36 L HN 0.227 8.452 8.230 -0.007 0.000 0.418 37 K N 5.422 125.595 120.400 -0.378 0.000 2.166 37 K HA 0.327 4.443 4.320 -0.339 0.000 0.245 37 K C -0.301 175.949 176.600 -0.585 0.000 0.967 37 K CA -2.792 53.147 56.287 -0.580 0.000 0.863 37 K CB 2.512 34.309 32.500 -1.173 0.000 1.107 37 K HN 0.625 8.515 8.250 -0.438 0.098 0.436 38 S N 1.844 117.276 115.700 -0.447 0.000 2.670 38 S HA -0.251 4.101 4.470 -0.197 0.000 0.328 38 S C 0.363 174.827 174.600 -0.227 0.000 1.179 38 S CA 1.589 59.636 58.200 -0.255 0.000 1.194 38 S CB -0.820 62.303 63.200 -0.127 0.000 1.359 38 S HN 0.595 8.674 8.310 -0.384 0.000 0.555 39 G N 5.752 114.451 108.800 -0.168 0.000 2.253 39 G HA2 -0.205 3.770 3.960 0.026 0.000 0.209 39 G HA3 -0.205 3.851 3.960 0.160 0.000 0.209 39 G C -1.916 173.080 174.900 0.159 0.000 0.997 39 G CA -0.129 44.994 45.100 0.038 0.000 0.640 39 G HN -0.075 8.102 8.290 -0.189 0.000 0.496 40 Y N -3.971 116.299 120.300 -0.050 0.000 2.764 40 Y HA 0.839 5.430 4.550 -0.082 -0.091 0.331 40 Y C -3.027 172.712 175.900 -0.269 0.000 1.280 40 Y CA -2.533 55.509 58.100 -0.096 0.000 1.065 40 Y CB 1.484 39.984 38.460 0.068 0.000 1.319 40 Y HN -0.593 7.146 8.280 -0.590 0.187 0.453 41 A N -3.561 119.108 122.820 -0.251 0.000 2.612 41 A HA 0.320 4.362 4.320 -0.546 -0.049 0.293 41 A C -3.019 174.281 177.584 -0.473 0.000 1.075 41 A CA -0.372 51.416 52.037 -0.415 0.000 0.680 41 A CB 3.363 22.259 19.000 -0.172 0.000 1.279 41 A HN 0.174 8.265 8.150 -0.098 0.000 0.411 42 F N -2.532 117.516 119.950 0.162 0.000 2.546 42 F HA 1.082 5.975 4.527 0.204 -0.244 0.320 42 F C -0.823 175.012 175.800 0.058 0.000 1.076 42 F CA -2.598 55.495 58.000 0.155 0.000 0.928 42 F CB 4.189 43.286 39.000 0.162 0.000 1.189 42 F HN 0.585 8.720 8.300 -0.078 0.119 0.465 43 V N -5.044 115.019 119.914 0.248 0.000 2.841 43 V HA 0.661 4.925 4.120 0.017 -0.134 0.310 43 V C -1.627 174.531 176.094 0.105 0.000 1.090 43 V CA -2.588 59.761 62.300 0.082 0.000 0.930 43 V CB 3.225 35.018 31.823 -0.051 0.000 1.014 43 V HN 0.421 8.815 8.190 0.341 0.000 0.425 44 D N 4.903 125.291 120.400 -0.020 0.000 2.280 44 D HA 0.217 4.790 4.640 -0.112 0.000 0.243 44 D C -0.680 175.509 176.300 -0.185 0.000 1.129 44 D CA -1.291 52.639 54.000 -0.116 0.000 0.848 44 D CB 2.115 42.820 40.800 -0.159 0.000 1.107 44 D HN -0.279 8.054 8.370 -0.061 0.000 0.471 45 Y N 3.758 124.006 120.300 -0.086 0.000 2.334 45 Y HA 0.314 4.389 4.550 -0.791 0.000 0.328 45 Y C -1.378 174.366 175.900 -0.261 0.000 1.130 45 Y CA -3.632 54.306 58.100 -0.270 0.000 1.163 45 Y CB -0.278 38.304 38.460 0.203 0.000 1.207 45 Y HN -0.143 7.919 8.280 -0.363 0.000 0.471 46 P HA -0.064 4.256 4.420 -0.166 0.000 0.215 46 P C -1.072 176.324 177.300 0.160 0.000 1.157 46 P CA 0.867 63.885 63.100 -0.136 0.000 0.859 46 P CB 0.806 32.329 31.700 -0.294 0.000 0.786 47 D N -5.080 115.532 120.400 0.353 0.000 2.579 47 D HA 0.177 5.039 4.640 0.371 0.000 0.257 47 D C -0.228 176.249 176.300 0.295 0.000 1.176 47 D CA -1.164 53.051 54.000 0.358 0.000 0.914 47 D CB 3.074 44.008 40.800 0.223 0.000 1.431 47 D HN -0.606 7.961 8.370 0.329 0.000 0.454 48 Q N 0.405 120.295 119.800 0.150 0.000 2.084 48 Q HA -0.327 3.853 4.340 -0.266 0.000 0.202 48 Q C 1.318 177.356 176.000 0.064 0.000 0.978 48 Q CA 4.225 60.023 55.803 -0.010 0.000 0.844 48 Q CB 0.234 28.989 28.738 0.028 0.000 0.898 48 Q HN 0.522 8.904 8.270 0.187 0.000 0.426 49 N N -0.959 117.810 118.700 0.115 0.000 2.166 49 N HA -0.257 4.520 4.740 0.062 0.000 0.186 49 N C 1.618 177.204 175.510 0.127 0.000 1.019 49 N CA 3.368 56.479 53.050 0.101 0.000 0.856 49 N CB -0.859 37.689 38.487 0.100 0.000 0.993 49 N HN 0.437 8.893 8.380 0.127 0.000 0.426 50 W N 0.355 121.666 121.300 0.020 0.000 2.381 50 W HA -0.287 4.393 4.660 0.034 0.000 0.301 50 W C 1.091 177.616 176.519 0.009 0.000 1.205 50 W CA 3.525 60.894 57.345 0.040 0.000 1.285 50 W CB -0.038 29.482 29.460 0.101 0.000 1.133 50 W HN -0.221 8.174 8.180 0.374 0.009 0.521 51 A N -0.218 122.828 122.820 0.377 0.000 1.877 51 A HA -0.414 4.054 4.320 0.246 0.000 0.216 51 A C 1.901 179.373 177.584 -0.188 0.000 1.186 51 A CA 3.123 55.227 52.037 0.111 0.000 0.620 51 A CB -0.922 17.990 19.000 -0.147 0.000 0.822 51 A HN -0.305 8.070 8.150 0.376 0.000 0.443 52 I N -1.058 119.445 120.570 -0.112 0.000 2.208 52 I HA -0.492 3.584 4.170 -0.157 0.000 0.245 52 I C 2.366 178.380 176.117 -0.173 0.000 1.097 52 I CA 4.284 65.514 61.300 -0.116 0.000 1.363 52 I CB -0.258 37.733 38.000 -0.015 0.000 1.051 52 I HN -0.001 8.196 8.210 -0.023 0.000 0.413 53 R N -0.641 119.741 120.500 -0.196 0.000 2.075 53 R HA -0.327 3.907 4.340 -0.176 0.000 0.232 53 R C 1.961 178.041 176.300 -0.366 0.000 1.126 53 R CA 2.574 58.532 56.100 -0.238 0.000 0.963 53 R CB -0.594 29.580 30.300 -0.211 0.000 0.858 53 R HN -0.160 8.016 8.270 -0.156 0.000 0.435 54 A N -0.337 122.130 122.820 -0.588 0.000 1.877 54 A HA -0.300 3.615 4.320 -0.675 0.000 0.216 54 A C 1.913 179.215 177.584 -0.471 0.000 1.186 54 A CA 3.097 54.696 52.037 -0.730 0.000 0.620 54 A CB -0.460 17.728 19.000 -1.353 0.000 0.822 54 A HN 0.243 7.898 8.150 -0.637 0.113 0.443 55 I N -1.928 118.427 120.570 -0.359 0.000 2.179 55 I HA -0.605 3.418 4.170 -0.245 0.000 0.242 55 I C 2.526 178.510 176.117 -0.222 0.000 1.088 55 I CA 4.133 65.277 61.300 -0.260 0.000 1.357 55 I CB -0.158 37.695 38.000 -0.244 0.000 1.051 55 I HN 0.473 8.353 8.210 -0.367 0.109 0.409 56 E N -0.858 119.219 120.200 -0.204 0.000 2.110 56 E HA -0.253 4.018 4.350 -0.132 0.000 0.193 56 E C 2.781 179.281 176.600 -0.166 0.000 0.988 56 E CA 2.964 59.270 56.400 -0.157 0.000 0.804 56 E CB -0.671 28.951 29.700 -0.130 0.000 0.745 56 E HN -0.378 7.852 8.360 -0.217 0.000 0.458 57 T N 0.762 115.188 114.554 -0.213 0.000 3.014 57 T HA -0.205 4.048 4.350 -0.163 0.000 0.263 57 T C 0.899 175.463 174.700 -0.226 0.000 1.078 57 T CA 3.627 65.602 62.100 -0.208 0.000 1.135 57 T CB 0.133 68.859 68.868 -0.237 0.000 0.895 57 T HN -0.323 7.663 8.240 -0.253 0.103 0.480 58 L N -0.745 120.313 121.223 -0.275 0.000 2.471 58 L HA 0.116 4.294 4.340 -0.269 0.000 0.186 58 L C 0.517 177.269 176.870 -0.196 0.000 1.191 58 L CA 1.307 55.976 54.840 -0.286 0.000 0.835 58 L CB 0.461 42.258 42.059 -0.437 0.000 1.092 58 L HN 0.008 7.835 8.230 -0.290 0.229 0.495 59 S N -1.107 114.484 115.700 -0.181 0.000 2.596 59 S HA -0.281 4.339 4.470 -0.117 -0.221 0.298 59 S C 1.273 175.808 174.600 -0.108 0.000 1.255 59 S CA 1.924 60.045 58.200 -0.131 0.000 1.083 59 S CB -0.156 62.969 63.200 -0.125 0.000 0.837 59 S HN -0.250 7.862 8.310 -0.210 0.072 0.499 60 G N 6.267 115.016 108.800 -0.086 0.000 2.184 60 G HA2 -0.357 3.569 3.960 -0.057 0.000 0.264 60 G HA3 -0.357 3.563 3.960 -0.066 0.000 0.264 60 G C -0.095 174.762 174.900 -0.072 0.000 0.975 60 G CA 0.981 46.040 45.100 -0.069 0.000 0.642 60 G HN 0.139 8.380 8.290 -0.082 0.000 0.536 61 K N -1.127 119.218 120.400 -0.090 0.000 2.533 61 K HA 0.236 4.512 4.320 -0.073 0.000 0.202 61 K C -1.478 175.065 176.600 -0.094 0.000 1.096 61 K CA -0.259 55.974 56.287 -0.090 0.000 1.056 61 K CB 2.176 34.613 32.500 -0.105 0.000 0.890 61 K HN 0.233 8.216 8.250 -0.105 0.204 0.552 62 V N -0.278 119.582 119.914 -0.091 0.000 2.777 62 V HA 0.106 4.180 4.120 -0.077 0.000 0.306 62 V C -2.184 173.875 176.094 -0.058 0.000 1.112 62 V CA -0.803 61.447 62.300 -0.085 0.000 0.917 62 V CB 3.553 35.305 31.823 -0.119 0.000 1.018 62 V HN -0.474 7.664 8.190 -0.088 0.000 0.426 63 E N 6.943 127.118 120.200 -0.042 0.000 2.187 63 E HA 0.288 4.738 4.350 -0.019 -0.111 0.268 63 E C -1.751 174.844 176.600 -0.009 0.000 0.896 63 E CA -1.229 55.157 56.400 -0.022 0.000 0.766 63 E CB 2.334 32.022 29.700 -0.021 0.000 1.142 63 E HN 0.219 8.552 8.360 -0.045 0.000 0.408 64 L N 5.749 126.985 121.223 0.021 0.000 2.356 64 L HA 0.425 4.774 4.340 0.015 0.000 0.277 64 L C -0.619 176.336 176.870 0.141 0.000 0.996 64 L CA -0.815 54.061 54.840 0.059 0.000 0.822 64 L CB 2.066 44.181 42.059 0.093 0.000 1.256 64 L HN 0.833 8.981 8.230 0.024 0.096 0.413 65 H N 6.468 125.533 119.070 -0.008 0.000 2.899 65 H HA -0.294 4.259 4.556 -0.005 0.000 0.282 65 H C -0.218 175.106 175.328 -0.007 0.000 1.198 65 H CA 0.902 56.947 56.048 -0.006 0.000 1.140 65 H CB -0.894 28.865 29.762 -0.005 0.000 1.317 65 H HN 0.865 9.091 8.280 -0.090 0.000 0.375 66 G N -4.798 104.033 108.800 0.052 0.000 2.179 66 G HA2 -0.438 3.528 3.960 0.010 0.000 0.260 66 G HA3 -0.438 3.543 3.960 0.035 0.000 0.260 66 G C -1.230 173.690 174.900 0.033 0.000 0.977 66 G CA -0.016 45.103 45.100 0.032 0.000 0.641 66 G HN 0.168 8.443 8.290 0.019 0.027 0.533 67 K N 0.203 120.631 120.400 0.047 0.000 2.292 67 K HA 0.375 4.706 4.320 0.018 0.000 0.257 67 K C -0.932 175.676 176.600 0.014 0.000 0.940 67 K CA -1.685 54.620 56.287 0.029 0.000 0.811 67 K CB 2.604 35.124 32.500 0.034 0.000 1.120 67 K HN -0.302 7.786 8.250 0.073 0.206 0.428 68 I N 4.390 124.959 120.570 -0.002 0.000 2.598 68 I HA -0.138 4.150 4.170 -0.020 -0.130 0.284 68 I C 0.640 176.743 176.117 -0.023 0.000 1.140 68 I CA -0.801 60.489 61.300 -0.017 0.000 1.420 68 I CB -1.133 36.853 38.000 -0.023 0.000 1.387 68 I HN 0.495 8.705 8.210 -0.001 0.000 0.553 69 M N 6.753 126.333 119.600 -0.033 0.000 2.211 69 M HA 0.205 4.663 4.480 -0.037 0.000 0.356 69 M C -1.269 174.989 176.300 -0.070 0.000 1.216 69 M CA -0.090 55.184 55.300 -0.043 0.000 1.134 69 M CB 2.340 34.920 32.600 -0.033 0.000 1.564 69 M HN 0.022 8.290 8.290 -0.035 0.000 0.463 70 E N 5.171 125.315 120.200 -0.093 0.000 2.158 70 E HA 0.552 4.844 4.350 -0.097 0.000 0.271 70 E C -2.095 174.404 176.600 -0.169 0.000 0.911 70 E CA -2.141 54.188 56.400 -0.117 0.000 0.767 70 E CB 3.202 32.838 29.700 -0.107 0.000 1.120 70 E HN -0.006 8.296 8.360 -0.097 0.000 0.405 71 V N 6.509 126.340 119.914 -0.137 0.000 2.540 71 V HA 0.528 4.706 4.120 -0.160 -0.154 0.302 71 V C -0.810 175.213 176.094 -0.118 0.000 1.035 71 V CA -1.390 60.835 62.300 -0.125 0.000 0.873 71 V CB 2.446 34.225 31.823 -0.074 0.000 0.992 71 V HN 0.519 8.638 8.190 -0.118 0.000 0.428 72 D N 4.546 124.898 120.400 -0.081 0.000 2.609 72 D HA 0.191 4.740 4.640 -0.153 0.000 0.239 72 D C -1.595 174.755 176.300 0.083 0.000 1.229 72 D CA -1.036 52.944 54.000 -0.034 0.000 0.808 72 D CB 4.918 45.759 40.800 0.068 0.000 1.448 72 D HN 0.140 8.466 8.370 -0.073 0.000 0.433 73 Y N -0.153 120.246 120.300 0.165 0.000 2.802 73 Y HA -0.315 4.377 4.550 0.237 0.000 0.333 73 Y C 0.922 176.962 175.900 0.234 0.000 1.244 73 Y CA 1.276 59.494 58.100 0.197 0.000 1.558 73 Y CB -0.275 38.267 38.460 0.136 0.000 1.233 73 Y HN 0.371 8.638 8.280 -0.022 0.000 0.547 74 S N 3.802 119.762 115.700 0.433 0.000 2.962 74 S HA -0.054 4.644 4.470 0.380 0.000 0.320 74 S C -0.684 174.033 174.600 0.194 0.000 1.186 74 S CA 0.487 58.889 58.200 0.336 0.000 1.180 74 S CB -1.245 62.145 63.200 0.316 0.000 1.491 74 S HN -0.099 8.492 8.310 0.467 0.000 0.556 75 V N 2.862 122.872 119.914 0.160 0.000 2.628 75 V HA 0.429 4.589 4.120 0.065 0.000 0.306 75 V C -0.626 175.484 176.094 0.026 0.000 1.045 75 V CA -1.454 60.897 62.300 0.085 0.000 0.905 75 V CB 1.970 33.850 31.823 0.096 0.000 0.997 75 V HN -0.259 8.031 8.190 0.194 0.016 0.436 76 S N 5.613 121.312 115.700 -0.002 0.000 3.249 76 S HA -0.018 4.431 4.470 -0.035 0.000 0.237 76 S C -0.102 174.489 174.600 -0.015 0.000 1.007 76 S CA 0.308 58.493 58.200 -0.026 0.000 0.811 76 S CB 0.653 63.825 63.200 -0.046 0.000 0.832 76 S HN 0.163 8.475 8.310 0.002 0.000 0.573 77 K N 0.963 121.355 120.400 -0.013 0.000 3.100 77 K HA -0.234 4.079 4.320 -0.012 0.000 0.261 77 K C -1.104 175.489 176.600 -0.012 0.000 0.920 77 K CA 0.654 56.935 56.287 -0.010 0.000 0.683 77 K CB -1.266 31.232 32.500 -0.003 0.000 1.349 77 K HN 0.089 8.330 8.250 -0.015 0.000 0.473 78 K N 0.110 120.499 120.400 -0.017 0.000 2.507 78 K HA 0.162 4.474 4.320 -0.013 0.000 0.253 78 K C -1.352 175.238 176.600 -0.017 0.000 0.969 78 K CA -0.260 56.017 56.287 -0.017 0.000 0.908 78 K CB 0.650 33.137 32.500 -0.023 0.000 1.127 78 K HN -0.296 7.932 8.250 -0.022 0.009 0.437 79 L N 4.559 125.774 121.223 -0.013 0.000 2.543 79 L HA 0.230 4.562 4.340 -0.013 0.000 0.265 79 L C -1.452 175.413 176.870 -0.009 0.000 0.945 79 L CA 0.094 54.926 54.840 -0.012 0.000 0.869 79 L CB 1.604 43.655 42.059 -0.012 0.000 1.294 79 L HN 0.222 8.446 8.230 -0.011 0.000 0.405 80 R N 4.389 124.884 120.500 -0.009 0.000 2.537 80 R HA 0.122 4.459 4.340 -0.006 0.000 0.280 80 R C -0.405 175.891 176.300 -0.006 0.000 1.058 80 R CA 0.421 56.517 56.100 -0.007 0.000 1.057 80 R CB 0.598 30.894 30.300 -0.006 0.000 0.973 80 R HN 0.248 8.512 8.270 -0.009 0.000 0.438 81 S N 2.463 118.160 115.700 -0.005 0.000 2.449 81 S HA 0.141 4.608 4.470 -0.005 0.000 0.310 81 S C -0.026 174.572 174.600 -0.004 0.000 1.096 81 S CA -0.724 57.474 58.200 -0.005 0.000 1.095 81 S CB 1.123 64.321 63.200 -0.004 0.000 1.007 81 S HN 0.058 8.366 8.310 -0.005 0.000 0.474 82 S N 6.533 122.231 115.700 -0.004 0.000 2.328 82 S HA 0.163 4.631 4.470 -0.003 0.000 0.204 82 S C -0.839 173.759 174.600 -0.003 0.000 1.475 82 S CA -0.094 58.104 58.200 -0.003 0.000 1.148 82 S CB -0.715 62.483 63.200 -0.003 0.000 1.077 82 S HN 0.607 8.915 8.310 -0.004 0.000 0.479 83 G N 3.906 112.704 108.800 -0.003 0.000 2.306 83 G HA2 -0.107 3.852 3.960 -0.002 0.000 0.340 83 G HA3 -0.107 3.851 3.960 -0.003 0.000 0.340 83 G C -3.232 171.666 174.900 -0.002 0.000 1.630 83 G CA -0.509 44.590 45.100 -0.002 0.000 0.937 83 G HN -0.262 8.026 8.290 -0.003 0.000 0.693 84 P HA 0.286 4.705 4.420 -0.002 0.000 0.288 84 P C -1.362 175.937 177.300 -0.002 0.000 1.291 84 P CA -0.613 62.486 63.100 -0.002 0.000 0.766 84 P CB 0.840 32.539 31.700 -0.002 0.000 1.242 85 S N -2.050 113.649 115.700 -0.002 0.000 2.564 85 S HA 0.398 4.867 4.470 -0.002 0.000 0.274 85 S C -1.088 173.511 174.600 -0.002 0.000 1.124 85 S CA -0.710 57.489 58.200 -0.002 0.000 0.869 85 S CB 3.006 66.205 63.200 -0.002 0.000 1.105 85 S HN 0.268 8.577 8.310 -0.002 0.000 0.472 86 S N 1.110 116.809 115.700 -0.002 0.000 2.766 86 S HA 0.606 5.075 4.470 -0.001 0.000 0.307 86 S C 0.123 174.722 174.600 -0.002 0.000 1.121 86 S CA -0.075 58.124 58.200 -0.002 0.000 0.980 86 S CB 0.826 64.025 63.200 -0.002 0.000 1.159 86 S HN 0.862 9.171 8.310 -0.002 0.000 0.546 87 G N 0.000 108.799 108.800 -0.001 0.000 5.446 87 G HA2 0.000 nan 3.960 nan 0.000 0.244 87 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 87 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 87 G HN 0.000 8.289 8.290 -0.001 0.000 0.925