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 2gpf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTSVFDRDDI QFQVVVNHEE QYSIWPEYKE IPQGWRAAGK SGLKKDCLAY DATA SEQUENCE IEEVWTDMRP LSLRQHMDKA AG 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 M HA 0.000 4.490 4.480 0.017 0.000 0.000 1 M C 0.000 176.312 176.300 0.021 0.000 0.000 1 M CA 0.000 55.311 55.300 0.018 0.000 0.000 1 M CB 0.000 32.614 32.600 0.023 0.000 0.000 2 T N 1.221 115.791 114.554 0.026 0.000 2.928 2 T HA 0.390 4.753 4.350 0.023 0.000 0.284 2 T C -0.039 174.690 174.700 0.048 0.000 1.008 2 T CA -0.388 61.730 62.100 0.030 0.000 1.057 2 T CB 1.001 69.884 68.868 0.024 0.000 1.018 2 T HN 0.096 8.353 8.240 0.028 0.000 0.493 3 S N 3.682 119.409 115.700 0.046 0.000 2.575 3 S HA 0.240 4.753 4.470 0.072 0.000 0.237 3 S C 0.353 175.005 174.600 0.086 0.000 0.975 3 S CA -0.003 58.232 58.200 0.059 0.000 0.960 3 S CB 0.172 63.391 63.200 0.031 0.000 0.822 3 S HN 0.245 8.576 8.310 0.035 0.000 0.472 4 V N 2.128 122.093 119.914 0.085 0.000 2.295 4 V HA -0.300 3.865 4.120 0.075 0.000 0.246 4 V C -0.152 176.055 176.094 0.188 0.000 1.049 4 V CA 1.566 63.920 62.300 0.090 0.000 1.024 4 V CB 0.494 32.343 31.823 0.043 0.000 0.648 4 V HN -0.695 7.461 8.190 0.065 0.073 0.447 5 F N -0.892 119.054 119.950 -0.008 0.000 2.121 5 F HA -0.318 4.206 4.527 -0.005 0.000 0.470 5 F C -2.148 173.647 175.800 -0.008 0.000 1.232 5 F CA -0.326 57.670 58.000 -0.006 0.000 1.518 5 F CB 0.225 39.222 39.000 -0.005 0.000 2.410 5 F HN -0.485 7.915 8.300 0.167 0.000 0.729 6 D N 8.076 128.135 120.400 -0.568 0.000 2.325 6 D HA 0.097 4.576 4.640 -0.268 0.000 0.251 6 D C -0.453 175.437 176.300 -0.683 0.000 1.196 6 D CA 0.864 54.587 54.000 -0.463 0.000 0.866 6 D CB 0.427 41.047 40.800 -0.300 0.000 1.101 6 D HN 0.108 8.156 8.370 -0.535 0.000 0.476 7 R N 3.648 123.928 120.500 -0.367 0.000 2.647 7 R HA 0.151 4.328 4.340 -0.270 0.000 0.295 7 R C -1.293 174.954 176.300 -0.088 0.000 1.267 7 R CA -1.051 54.918 56.100 -0.218 0.000 1.386 7 R CB -0.952 29.343 30.300 -0.007 0.000 1.309 7 R HN 0.288 8.424 8.270 -0.223 0.000 0.692 8 D N 3.235 123.574 120.400 -0.101 0.000 2.671 8 D HA -0.049 4.552 4.640 -0.066 0.000 0.228 8 D C -1.159 175.120 176.300 -0.035 0.000 1.102 8 D CA 0.691 54.651 54.000 -0.066 0.000 1.044 8 D CB -0.789 39.970 40.800 -0.069 0.000 1.113 8 D HN 0.265 8.553 8.370 -0.137 0.000 0.480 9 D N 1.696 122.089 120.400 -0.011 0.000 2.392 9 D HA 0.169 4.820 4.640 0.018 0.000 0.228 9 D C -1.552 174.769 176.300 0.035 0.000 1.074 9 D CA -0.160 53.851 54.000 0.018 0.000 0.838 9 D CB 1.106 41.925 40.800 0.031 0.000 1.067 9 D HN 0.143 8.431 8.370 -0.008 0.077 0.511 10 I N 5.969 126.545 120.570 0.010 0.000 2.297 10 I HA 0.182 4.416 4.170 0.107 0.000 0.291 10 I C -1.270 174.714 176.117 -0.222 0.000 1.033 10 I CA -1.170 60.105 61.300 -0.041 0.000 1.253 10 I CB 1.271 39.195 38.000 -0.126 0.000 1.396 10 I HN 0.328 8.553 8.210 0.024 0.000 0.476 11 Q N 6.769 126.431 119.800 -0.229 0.000 2.222 11 Q HA 0.456 4.834 4.340 -0.160 -0.134 0.252 11 Q C -0.444 175.136 176.000 -0.701 0.000 0.926 11 Q CA -0.583 55.007 55.803 -0.355 0.000 0.899 11 Q CB 2.534 31.118 28.738 -0.257 0.000 1.250 11 Q HN 0.012 8.324 8.270 0.069 0.000 0.441 12 F N -0.715 119.209 119.950 -0.045 0.000 2.691 12 F HA 0.583 5.233 4.527 -0.067 -0.163 0.334 12 F C -1.458 174.331 175.800 -0.018 0.000 1.107 12 F CA -1.652 56.327 58.000 -0.034 0.000 0.991 12 F CB 4.586 43.589 39.000 0.005 0.000 1.400 12 F HN 1.235 9.467 8.300 0.091 0.123 0.503 13 Q N -4.857 115.097 119.800 0.257 0.000 2.462 13 Q HA 0.489 4.888 4.340 0.098 0.000 0.285 13 Q C -1.876 174.234 176.000 0.183 0.000 1.035 13 Q CA -1.615 54.283 55.803 0.157 0.000 0.799 13 Q CB 4.174 32.987 28.738 0.125 0.000 1.452 13 Q HN 0.972 9.355 8.270 0.354 0.099 0.404 14 V N 2.119 122.101 119.914 0.114 0.000 2.407 14 V HA 0.477 4.881 4.120 0.215 -0.155 0.278 14 V C -0.749 175.468 176.094 0.205 0.000 1.037 14 V CA -0.271 62.129 62.300 0.166 0.000 0.900 14 V CB 0.639 32.521 31.823 0.097 0.000 0.983 14 V HN 0.376 8.591 8.190 0.040 0.000 0.459 15 V N 3.833 123.910 119.914 0.272 0.000 2.715 15 V HA 1.060 5.499 4.120 0.236 -0.177 0.310 15 V C -2.122 174.231 176.094 0.431 0.000 1.054 15 V CA -3.293 59.187 62.300 0.300 0.000 0.928 15 V CB 2.939 34.888 31.823 0.210 0.000 1.007 15 V HN 0.984 9.234 8.190 0.289 0.113 0.437 16 V N 2.756 122.866 119.914 0.327 0.000 2.540 16 V HA 0.869 5.295 4.120 0.102 -0.244 0.302 16 V C -1.873 174.101 176.094 -0.200 0.000 1.035 16 V CA -3.655 58.708 62.300 0.106 0.000 0.873 16 V CB 3.412 35.280 31.823 0.074 0.000 0.992 16 V HN 0.806 9.154 8.190 0.264 0.000 0.428 17 N N 7.378 125.642 118.700 -0.728 0.000 2.413 17 N HA 0.291 4.067 4.740 -1.608 0.000 0.266 17 N C 1.422 176.464 175.510 -0.781 0.000 1.238 17 N CA -1.876 50.345 53.050 -1.381 0.000 0.972 17 N CB 2.407 39.670 38.487 -2.041 0.000 1.210 17 N HN -0.174 7.835 8.380 -0.617 0.000 0.547 18 H N -0.297 118.452 119.070 -0.536 0.000 2.567 18 H HA -0.062 4.337 4.556 -0.261 0.000 0.276 18 H C 0.490 175.652 175.328 -0.276 0.000 1.016 18 H CA 2.325 58.181 56.048 -0.319 0.000 1.186 18 H CB -0.471 29.143 29.762 -0.246 0.000 1.351 18 H HN 0.463 7.728 8.280 -1.692 0.000 0.605 19 E N -1.715 118.283 120.200 -0.337 0.000 2.463 19 E HA -0.023 4.250 4.350 -0.129 0.000 0.193 19 E C -1.283 175.151 176.600 -0.278 0.000 1.041 19 E CA -0.684 55.577 56.400 -0.232 0.000 0.879 19 E CB -1.558 28.006 29.700 -0.227 0.000 0.997 19 E HN -0.400 7.508 8.360 -0.639 0.068 0.478 20 E N -4.654 115.339 120.200 -0.345 0.000 2.440 20 E HA -0.483 3.685 4.350 -0.418 -0.069 0.246 20 E C -1.628 174.582 176.600 -0.650 0.000 1.165 20 E CA 0.821 56.974 56.400 -0.412 0.000 0.726 20 E CB -2.223 27.327 29.700 -0.250 0.000 1.271 20 E HN -0.071 7.864 8.360 -0.364 0.207 0.397 21 Q N -3.996 115.459 119.800 -0.576 0.000 2.222 21 Q HA 0.085 4.110 4.340 -0.525 0.000 0.252 21 Q C -1.608 174.131 176.000 -0.436 0.000 0.926 21 Q CA -1.066 54.447 55.803 -0.483 0.000 0.899 21 Q CB 1.406 30.013 28.738 -0.218 0.000 1.250 21 Q HN -0.567 7.362 8.270 -0.537 0.019 0.441 22 Y N 1.994 122.367 120.300 0.121 0.000 2.331 22 Y HA 0.726 5.566 4.550 0.222 -0.156 0.338 22 Y C 0.131 176.166 175.900 0.225 0.000 0.976 22 Y CA -1.214 57.001 58.100 0.191 0.000 1.137 22 Y CB 1.273 39.836 38.460 0.171 0.000 1.172 22 Y HN 0.169 8.447 8.280 -0.004 0.000 0.478 23 S N 1.745 117.692 115.700 0.411 0.000 2.704 23 S HA 0.511 5.125 4.470 0.239 0.000 0.296 23 S C -1.857 172.886 174.600 0.240 0.000 1.138 23 S CA -0.859 57.513 58.200 0.286 0.000 0.875 23 S CB 3.322 66.665 63.200 0.238 0.000 1.151 23 S HN 0.856 9.443 8.310 0.462 0.000 0.500 24 I N -4.674 115.996 120.570 0.168 0.000 2.648 24 I HA 0.876 5.328 4.170 0.209 -0.156 0.304 24 I C -1.597 174.684 176.117 0.274 0.000 1.009 24 I CA -1.959 59.443 61.300 0.170 0.000 1.114 24 I CB 4.100 42.117 38.000 0.027 0.000 1.293 24 I HN 0.229 8.515 8.210 0.128 0.000 0.449 25 W N 4.356 125.696 121.300 0.067 0.000 3.274 25 W HA 0.436 5.128 4.660 0.053 0.000 0.327 25 W C -3.124 173.536 176.519 0.234 0.000 1.172 25 W CA -2.700 54.692 57.345 0.079 0.000 1.217 25 W CB 4.025 33.471 29.460 -0.024 0.000 1.376 25 W HN 0.888 9.282 8.180 0.357 0.000 0.507 26 P HA -0.052 4.471 4.420 -0.008 -0.108 0.268 26 P C -0.338 176.840 177.300 -0.203 0.000 1.205 26 P CA 0.216 63.249 63.100 -0.112 0.000 0.771 26 P CB 0.613 32.194 31.700 -0.198 0.000 0.858 27 E N 3.485 123.450 120.200 -0.392 0.000 2.204 27 E HA -0.311 3.931 4.350 -0.181 0.000 0.195 27 E C 0.069 176.404 176.600 -0.442 0.000 0.990 27 E CA 1.813 57.940 56.400 -0.456 0.000 0.821 27 E CB -0.046 29.215 29.700 -0.732 0.000 0.750 27 E HN 0.430 8.343 8.360 -0.561 0.110 0.477 28 Y N -4.559 115.669 120.300 -0.120 0.000 2.490 28 Y HA -0.052 4.468 4.550 -0.049 0.000 0.281 28 Y C -0.055 175.819 175.900 -0.042 0.000 1.174 28 Y CA 0.444 58.493 58.100 -0.084 0.000 1.295 28 Y CB -0.236 38.150 38.460 -0.125 0.000 1.062 28 Y HN -0.262 7.736 8.280 -0.384 0.051 0.522 29 K N -0.844 119.598 120.400 0.069 0.000 2.203 29 K HA 0.160 4.561 4.320 0.136 0.000 0.251 29 K C -1.223 175.628 176.600 0.419 0.000 0.944 29 K CA -1.435 54.943 56.287 0.152 0.000 0.829 29 K CB 1.688 34.115 32.500 -0.122 0.000 1.125 29 K HN -0.640 7.424 8.250 -0.016 0.176 0.430 30 E N 2.183 122.598 120.200 0.359 0.000 2.360 30 E HA -0.103 4.373 4.350 0.209 0.000 0.269 30 E C -0.237 176.525 176.600 0.270 0.000 1.022 30 E CA -0.303 56.259 56.400 0.270 0.000 0.887 30 E CB 0.545 30.336 29.700 0.151 0.000 0.990 30 E HN 0.091 8.612 8.360 0.268 0.000 0.426 31 I N 6.268 126.823 120.570 -0.026 0.000 2.529 31 I HA 0.044 3.473 4.170 -1.235 0.000 0.284 31 I C -1.510 174.395 176.117 -0.353 0.000 1.082 31 I CA -2.490 58.511 61.300 -0.500 0.000 1.406 31 I CB 0.065 37.852 38.000 -0.355 0.000 1.405 31 I HN 0.123 8.347 8.210 0.023 0.000 0.548 32 P HA 0.046 4.384 4.420 -0.137 0.000 0.266 32 P C -1.107 176.172 177.300 -0.034 0.000 1.195 32 P CA -0.316 62.633 63.100 -0.252 0.000 0.768 32 P CB 0.304 31.778 31.700 -0.376 0.000 0.838 33 Q N 3.566 123.385 119.800 0.033 0.000 2.255 33 Q HA -0.270 4.107 4.340 0.061 0.000 0.280 33 Q C 0.623 176.718 176.000 0.159 0.000 1.068 33 Q CA 1.257 57.106 55.803 0.077 0.000 0.911 33 Q CB -0.482 28.286 28.738 0.052 0.000 1.157 33 Q HN 0.382 8.662 8.270 0.017 0.000 0.380 34 G N 2.567 111.465 108.800 0.162 0.000 2.367 34 G HA2 -0.172 3.897 3.960 0.182 0.000 0.181 34 G HA3 -0.172 3.920 3.960 0.219 0.000 0.181 34 G C -1.695 173.200 174.900 -0.009 0.000 1.000 34 G CA -0.588 44.614 45.100 0.171 0.000 0.693 34 G HN 0.390 8.752 8.290 0.120 0.000 0.480 35 W N -0.978 120.257 121.300 -0.107 0.000 2.736 35 W HA 0.584 5.301 4.660 -0.147 -0.145 0.355 35 W C -1.392 175.062 176.519 -0.108 0.000 1.102 35 W CA -1.225 56.031 57.345 -0.149 0.000 1.164 35 W CB 2.985 32.304 29.460 -0.234 0.000 1.422 35 W HN -0.693 7.629 8.180 0.329 0.055 0.572 36 R N -3.654 116.942 120.500 0.160 0.000 2.799 36 R HA 0.400 4.782 4.340 0.070 0.000 0.270 36 R C -1.998 174.366 176.300 0.107 0.000 1.010 36 R CA -1.804 54.350 56.100 0.091 0.000 0.916 36 R CB 3.429 33.760 30.300 0.051 0.000 1.228 36 R HN 0.215 8.592 8.270 0.178 0.000 0.469 37 A N 1.602 124.466 122.820 0.074 0.000 2.354 37 A HA 0.721 5.260 4.320 0.106 -0.155 0.269 37 A C -0.973 176.652 177.584 0.068 0.000 1.109 37 A CA -0.220 51.864 52.037 0.078 0.000 0.800 37 A CB 0.520 19.553 19.000 0.056 0.000 1.045 37 A HN 0.462 8.644 8.150 0.054 0.000 0.489 38 A N 2.230 125.094 122.820 0.073 0.000 2.594 38 A HA 0.586 4.923 4.320 0.029 0.000 0.291 38 A C -1.548 176.000 177.584 -0.060 0.000 1.105 38 A CA -0.800 51.269 52.037 0.054 0.000 0.694 38 A CB 2.608 21.698 19.000 0.150 0.000 1.291 38 A HN 0.861 8.958 8.150 0.085 0.104 0.410 39 G N -0.736 108.000 108.800 -0.107 0.000 2.536 39 G HA2 -0.384 3.496 3.960 -0.134 0.000 0.280 39 G HA3 -0.384 2.841 3.960 -1.226 0.000 0.280 39 G C -1.316 173.397 174.900 -0.313 0.000 1.152 39 G CA 0.692 45.526 45.100 -0.443 0.000 0.970 39 G HN 0.097 8.378 8.290 -0.014 0.000 0.549 40 K N 3.555 123.678 120.400 -0.462 0.000 2.375 40 K HA 0.214 4.472 4.320 -0.103 0.000 0.249 40 K C -1.340 175.190 176.600 -0.117 0.000 0.942 40 K CA -1.107 55.066 56.287 -0.189 0.000 0.806 40 K CB 2.024 34.452 32.500 -0.120 0.000 1.227 40 K HN 0.091 7.831 8.250 -0.850 0.000 0.430 41 S N 2.288 117.961 115.700 -0.045 0.000 2.565 41 S HA 0.363 4.930 4.470 0.016 -0.088 0.290 41 S C -0.883 173.722 174.600 0.008 0.000 1.150 41 S CA -0.525 57.671 58.200 -0.007 0.000 1.058 41 S CB 1.383 64.572 63.200 -0.017 0.000 1.032 41 S HN 0.218 8.505 8.310 -0.039 0.000 0.510 42 G N 1.092 109.916 108.800 0.041 0.000 2.455 42 G HA2 -0.003 3.970 3.960 0.022 0.000 0.223 42 G HA3 -0.003 3.989 3.960 0.052 0.000 0.223 42 G C -2.628 172.349 174.900 0.127 0.000 1.226 42 G CA 0.524 45.656 45.100 0.054 0.000 0.948 42 G HN 0.778 9.000 8.290 0.069 0.109 0.478 43 L N 0.450 121.757 121.223 0.139 0.000 2.476 43 L HA 0.196 4.700 4.340 0.273 0.000 0.255 43 L C 2.068 179.103 176.870 0.274 0.000 1.218 43 L CA -1.562 53.410 54.840 0.219 0.000 0.819 43 L CB -0.080 42.063 42.059 0.139 0.000 1.119 43 L HN -0.241 8.238 8.230 0.098 -0.190 0.485 44 K N 2.658 123.234 120.400 0.292 0.000 2.057 44 K HA -0.428 3.839 4.320 -0.090 0.000 0.207 44 K C 1.472 178.082 176.600 0.015 0.000 1.049 44 K CA 4.433 60.727 56.287 0.011 0.000 0.931 44 K CB -0.129 32.266 32.500 -0.174 0.000 0.714 44 K HN 0.754 9.221 8.250 0.362 0.000 0.440 45 K N -3.840 116.592 120.400 0.052 0.000 2.147 45 K HA -0.289 4.048 4.320 0.029 0.000 0.205 45 K C 1.755 178.393 176.600 0.064 0.000 1.049 45 K CA 2.873 59.188 56.287 0.047 0.000 0.936 45 K CB -1.590 30.940 32.500 0.050 0.000 0.722 45 K HN 0.200 8.496 8.250 0.076 0.000 0.446 46 D N 0.366 120.814 120.400 0.081 0.000 2.144 46 D HA -0.171 4.520 4.640 0.084 0.000 0.200 46 D C 2.039 178.407 176.300 0.114 0.000 0.978 46 D CA 3.544 57.597 54.000 0.089 0.000 0.833 46 D CB -0.335 40.514 40.800 0.082 0.000 0.961 46 D HN -0.653 7.658 8.370 0.092 0.115 0.470 47 C N -0.529 118.833 119.300 0.104 0.000 2.466 47 C HA -0.278 4.275 4.460 0.156 0.000 0.278 47 C C 1.691 176.758 174.990 0.129 0.000 1.288 47 C CA 4.746 63.838 59.018 0.123 0.000 1.722 47 C CB -0.149 27.637 27.740 0.076 0.000 2.017 47 C HN -0.529 7.640 8.230 0.092 0.116 0.488 48 L N -0.183 121.079 121.223 0.065 0.000 1.989 48 L HA -0.499 3.866 4.340 0.043 0.000 0.211 48 L C 2.165 179.068 176.870 0.054 0.000 1.071 48 L CA 3.512 58.379 54.840 0.045 0.000 0.749 48 L CB -0.848 41.220 42.059 0.015 0.000 0.890 48 L HN 0.400 8.549 8.230 0.041 0.106 0.431 49 A N -1.527 121.331 122.820 0.062 0.000 1.883 49 A HA -0.362 3.961 4.320 0.004 0.000 0.217 49 A C 1.715 179.325 177.584 0.043 0.000 1.186 49 A CA 2.998 55.060 52.037 0.041 0.000 0.624 49 A CB -0.720 18.312 19.000 0.054 0.000 0.822 49 A HN -0.109 8.081 8.150 0.067 0.000 0.444 50 Y N -0.181 120.113 120.300 -0.011 0.000 2.097 50 Y HA -0.407 4.122 4.550 -0.034 0.000 0.282 50 Y C 1.923 177.803 175.900 -0.033 0.000 1.152 50 Y CA 3.922 62.014 58.100 -0.013 0.000 1.136 50 Y CB 0.105 38.581 38.460 0.027 0.000 0.975 50 Y HN -0.590 7.829 8.280 0.231 0.000 0.498 51 I N -2.745 117.834 120.570 0.016 0.000 2.361 51 I HA -0.502 3.553 4.170 -0.193 0.000 0.251 51 I C 1.356 177.399 176.117 -0.123 0.000 1.133 51 I CA 2.561 63.824 61.300 -0.062 0.000 1.413 51 I CB -0.289 37.773 38.000 0.103 0.000 1.073 51 I HN -0.308 8.002 8.210 0.167 0.000 0.424 52 E N -1.869 118.278 120.200 -0.089 0.000 2.085 52 E HA -0.250 4.066 4.350 -0.057 0.000 0.194 52 E C 1.616 178.133 176.600 -0.139 0.000 0.994 52 E CA 2.242 58.588 56.400 -0.089 0.000 0.801 52 E CB 0.009 29.664 29.700 -0.076 0.000 0.743 52 E HN -0.712 7.605 8.360 -0.049 0.013 0.453 53 E N -1.302 118.772 120.200 -0.211 0.000 2.035 53 E HA -0.325 3.917 4.350 -0.180 0.000 0.204 53 E C 2.074 178.557 176.600 -0.195 0.000 1.025 53 E CA 2.443 58.704 56.400 -0.232 0.000 0.835 53 E CB -0.365 29.139 29.700 -0.326 0.000 0.764 53 E HN -0.390 7.755 8.360 -0.220 0.082 0.457 54 V N -3.496 116.270 119.914 -0.247 0.000 2.878 54 V HA 0.005 4.057 4.120 -0.528 -0.249 0.250 54 V C -0.786 174.949 176.094 -0.599 0.000 1.075 54 V CA 0.728 62.721 62.300 -0.511 0.000 1.096 54 V CB 0.532 31.965 31.823 -0.649 0.000 0.724 54 V HN -0.484 7.605 8.190 -0.168 0.000 0.467 55 W N -3.014 118.002 121.300 -0.474 0.000 2.639 55 W HA 0.122 4.577 4.660 -0.342 0.000 0.347 55 W C -1.342 175.069 176.519 -0.180 0.000 1.067 55 W CA -1.454 55.711 57.345 -0.299 0.000 1.218 55 W CB 2.284 31.645 29.460 -0.165 0.000 1.393 55 W HN -0.835 7.298 8.180 -0.078 0.000 0.557 56 T N 2.773 116.912 114.554 -0.692 0.000 2.952 56 T HA 0.239 4.450 4.350 -0.232 0.000 0.305 56 T C -1.662 172.764 174.700 -0.456 0.000 1.064 56 T CA -0.328 61.514 62.100 -0.430 0.000 1.008 56 T CB 0.925 69.589 68.868 -0.341 0.000 1.078 56 T HN -0.176 7.156 8.240 -1.513 0.000 0.459 57 D N 5.716 125.994 120.400 -0.204 0.000 2.097 57 D HA 0.072 4.615 4.640 -0.162 0.000 0.325 57 D C 0.294 176.551 176.300 -0.071 0.000 1.087 57 D CA 1.461 55.390 54.000 -0.118 0.000 0.917 57 D CB 0.497 41.293 40.800 -0.006 0.000 1.784 57 D HN 0.399 8.686 8.370 -0.137 0.000 0.532 58 M N 0.318 119.884 119.600 -0.056 0.000 2.276 58 M HA 0.015 4.477 4.480 -0.030 0.000 0.262 58 M C 0.459 176.728 176.300 -0.051 0.000 1.098 58 M CA 1.638 56.915 55.300 -0.039 0.000 1.167 58 M CB 0.936 33.522 32.600 -0.023 0.000 1.337 58 M HN -0.304 7.953 8.290 -0.056 0.000 0.446 59 R N -1.232 119.228 120.500 -0.066 0.000 2.535 59 R HA 0.472 4.776 4.340 -0.061 0.000 0.274 59 R C -2.402 173.843 176.300 -0.092 0.000 1.090 59 R CA -1.811 54.249 56.100 -0.066 0.000 0.930 59 R CB 2.825 33.096 30.300 -0.048 0.000 1.223 59 R HN -0.368 7.857 8.270 -0.074 0.000 0.441 60 P HA 0.306 4.795 4.420 -0.142 -0.154 0.273 60 P C -0.569 176.659 177.300 -0.119 0.000 1.428 60 P CA -0.366 62.664 63.100 -0.117 0.000 0.995 60 P CB -0.850 30.790 31.700 -0.100 0.000 1.286 61 L N -0.327 120.825 121.223 -0.117 0.000 2.622 61 L HA 0.026 4.302 4.340 -0.106 0.000 0.233 61 L C 1.183 177.965 176.870 -0.147 0.000 1.156 61 L CA 1.624 56.396 54.840 -0.113 0.000 0.866 61 L CB -1.217 40.791 42.059 -0.085 0.000 0.980 61 L HN -0.276 7.883 8.230 -0.117 0.000 0.448 62 S N 0.978 116.576 115.700 -0.171 0.000 2.537 62 S HA -0.204 4.167 4.470 -0.165 0.000 0.240 62 S C 1.920 176.263 174.600 -0.428 0.000 0.981 62 S CA 2.761 60.834 58.200 -0.212 0.000 0.948 62 S CB -0.156 62.951 63.200 -0.155 0.000 0.759 62 S HN -0.178 8.184 8.310 -0.154 -0.144 0.531 63 L N -1.311 119.645 121.223 -0.444 0.000 2.191 63 L HA -0.061 3.348 4.340 -1.553 0.000 0.212 63 L C 1.251 177.890 176.870 -0.384 0.000 1.103 63 L CA 2.428 56.889 54.840 -0.632 0.000 0.769 63 L CB -1.281 40.656 42.059 -0.204 0.000 0.908 63 L HN -0.368 7.518 8.230 -0.276 0.179 0.438 64 R N -2.777 117.590 120.500 -0.221 0.000 2.235 64 R HA -0.217 4.080 4.340 -0.071 0.000 0.213 64 R C 1.642 177.889 176.300 -0.089 0.000 1.059 64 R CA 2.333 58.367 56.100 -0.110 0.000 0.997 64 R CB -0.669 29.585 30.300 -0.076 0.000 0.884 64 R HN -0.218 7.780 8.270 -0.211 0.146 0.462 65 Q N -2.965 116.747 119.800 -0.146 0.000 2.403 65 Q HA 0.011 4.336 4.340 -0.025 0.000 0.203 65 Q C 1.516 177.539 176.000 0.039 0.000 0.932 65 Q CA 0.245 56.014 55.803 -0.058 0.000 0.945 65 Q CB -0.686 28.017 28.738 -0.057 0.000 1.045 65 Q HN -0.090 7.859 8.270 -0.245 0.174 0.511 66 H N 0.077 119.142 119.070 -0.009 0.000 2.535 66 H HA -0.105 4.447 4.556 -0.006 0.000 0.273 66 H C 0.718 176.042 175.328 -0.006 0.000 0.983 66 H CA 0.972 57.015 56.048 -0.008 0.000 1.238 66 H CB 0.174 29.930 29.762 -0.009 0.000 1.412 66 H HN -0.242 7.745 8.280 -0.147 0.205 0.562 67 M N -3.442 116.217 119.600 0.098 0.000 2.200 67 M HA -0.190 4.322 4.480 0.055 0.000 0.265 67 M C 1.071 177.394 176.300 0.039 0.000 1.066 67 M CA 0.425 55.756 55.300 0.052 0.000 1.127 67 M CB -0.727 31.888 32.600 0.025 0.000 1.379 67 M HN -0.756 7.424 8.290 0.065 0.149 0.420 68 D N -1.798 118.623 120.400 0.036 0.000 2.083 68 D HA -0.174 4.478 4.640 0.019 0.000 0.199 68 D C 1.420 177.740 176.300 0.033 0.000 0.980 68 D CA 2.524 56.540 54.000 0.027 0.000 0.851 68 D CB 0.933 41.745 40.800 0.020 0.000 0.997 68 D HN -0.438 7.865 8.370 0.035 0.088 0.449 69 K N -4.297 116.131 120.400 0.047 0.000 2.873 69 K HA 0.198 4.536 4.320 0.030 0.000 0.241 69 K C -0.927 175.708 176.600 0.058 0.000 1.985 69 K CA 0.112 56.423 56.287 0.040 0.000 1.171 69 K CB 2.677 35.193 32.500 0.027 0.000 2.288 69 K HN -0.191 8.095 8.250 0.060 0.000 0.422 70 A N -1.785 121.083 122.820 0.080 0.000 2.524 70 A HA 0.176 4.549 4.320 0.088 0.000 0.267 70 A C -1.151 176.536 177.584 0.173 0.000 0.881 70 A CA -0.260 51.835 52.037 0.097 0.000 1.077 70 A CB 1.410 20.427 19.000 0.029 0.000 1.220 70 A HN 0.084 8.277 8.150 0.071 0.000 0.488 71 A N -2.578 120.348 122.820 0.178 0.000 2.887 71 A HA -0.354 3.989 4.320 0.039 0.000 0.257 71 A C -1.603 176.018 177.584 0.062 0.000 1.372 71 A CA 1.121 53.219 52.037 0.102 0.000 0.879 71 A CB -1.456 17.623 19.000 0.132 0.000 1.082 71 A HN -0.076 8.102 8.150 0.148 0.061 0.703 72 G N 0.000 108.831 108.800 0.052 0.000 5.446 72 G HA2 0.000 nan 3.960 nan 0.000 0.244 72 G HA3 0.000 3.984 3.960 0.040 0.000 0.244 72 G CA 0.000 45.121 45.100 0.035 0.000 0.502 72 G HN 0.000 8.287 8.290 0.057 0.037 0.925