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 2k8b_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGG 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 4.436 4.480 -0.073 0.000 0.000 1 M C 0.000 176.231 176.300 -0.115 0.000 0.000 1 M CA 0.000 55.253 55.300 -0.079 0.000 0.000 1 M CB 0.000 32.556 32.600 -0.073 0.000 0.000 2 Q N 1.222 120.925 119.800 -0.162 0.000 2.340 2 Q HA 0.997 5.415 4.340 -0.207 -0.203 0.268 2 Q C -0.685 175.100 176.000 -0.358 0.000 1.031 2 Q CA -1.472 54.180 55.803 -0.252 0.000 0.804 2 Q CB 2.909 31.471 28.738 -0.293 0.000 1.286 2 Q HN 0.150 8.331 8.270 -0.149 0.000 0.448 3 I N -2.583 117.777 120.570 -0.349 0.000 2.603 3 I HA 0.435 4.409 4.170 -0.325 0.000 0.300 3 I C -2.172 173.715 176.117 -0.384 0.000 1.017 3 I CA -2.283 58.825 61.300 -0.321 0.000 1.098 3 I CB 2.530 40.432 38.000 -0.163 0.000 1.279 3 I HN -0.011 8.031 8.210 -0.279 0.000 0.437 4 F N 3.108 123.043 119.950 -0.026 0.000 2.334 4 F HA 0.395 5.056 4.527 -0.031 -0.153 0.365 4 F C -0.505 175.267 175.800 -0.047 0.000 1.124 4 F CA -1.725 56.256 58.000 -0.032 0.000 1.166 4 F CB -0.351 38.632 39.000 -0.028 0.000 1.355 4 F HN 0.574 8.879 8.300 0.008 0.000 0.532 5 V N 4.685 124.648 119.914 0.082 0.000 2.405 5 V HA 0.055 4.306 4.120 0.016 -0.122 0.264 5 V C -1.858 174.236 176.094 0.001 0.000 1.048 5 V CA -0.979 61.335 62.300 0.025 0.000 0.966 5 V CB 0.997 32.823 31.823 0.005 0.000 1.015 5 V HN 0.596 8.820 8.190 0.056 0.000 0.477 6 K N 10.977 131.328 120.400 -0.081 0.000 2.267 6 K HA 0.302 4.715 4.320 -0.063 -0.131 0.282 6 K C -0.204 176.342 176.600 -0.090 0.000 1.078 6 K CA -1.158 55.053 56.287 -0.127 0.000 0.903 6 K CB 0.919 33.246 32.500 -0.288 0.000 1.111 6 K HN 1.055 9.107 8.250 -0.128 0.122 0.475 7 T N 8.555 123.088 114.554 -0.034 0.000 2.856 7 T HA -0.118 4.235 4.350 0.005 0.000 0.306 7 T C 1.299 176.003 174.700 0.007 0.000 1.062 7 T CA 1.510 63.607 62.100 -0.005 0.000 1.083 7 T CB 0.835 69.704 68.868 0.002 0.000 0.984 7 T HN 0.956 9.075 8.240 -0.026 0.105 0.542 8 L N 3.633 124.873 121.223 0.028 0.000 2.051 8 L HA -0.353 4.027 4.340 0.067 0.000 0.214 8 L C 1.053 177.940 176.870 0.029 0.000 1.076 8 L CA 3.172 58.036 54.840 0.041 0.000 0.758 8 L CB -0.118 41.962 42.059 0.035 0.000 0.890 8 L HN 0.479 8.726 8.230 0.028 0.000 0.433 9 T N -5.222 109.342 114.554 0.017 0.000 3.007 9 T HA -0.170 4.189 4.350 0.014 0.000 0.270 9 T C 0.709 175.413 174.700 0.007 0.000 1.107 9 T CA 0.731 62.837 62.100 0.011 0.000 1.118 9 T CB 0.065 68.937 68.868 0.007 0.000 0.889 9 T HN -0.311 7.928 8.240 0.014 0.010 0.506 10 G N 0.074 108.874 108.800 0.001 0.000 2.255 10 G HA2 -0.271 3.679 3.960 -0.016 0.000 0.196 10 G HA3 -0.271 3.685 3.960 -0.006 0.000 0.196 10 G C -1.836 173.052 174.900 -0.021 0.000 0.998 10 G CA -0.470 44.623 45.100 -0.011 0.000 0.656 10 G HN -0.248 7.860 8.290 0.001 0.183 0.490 11 K N 2.201 122.594 120.400 -0.012 0.000 2.412 11 K HA 0.034 4.348 4.320 -0.010 0.000 0.284 11 K C -1.151 175.444 176.600 -0.009 0.000 1.046 11 K CA 0.439 56.720 56.287 -0.009 0.000 0.999 11 K CB 0.328 32.827 32.500 -0.001 0.000 0.941 11 K HN -0.167 8.015 8.250 -0.006 0.064 0.474 12 T N 7.636 122.187 114.554 -0.005 0.000 2.767 12 T HA 0.302 4.823 4.350 0.008 -0.167 0.288 12 T C -0.315 174.420 174.700 0.059 0.000 0.963 12 T CA 0.043 62.154 62.100 0.018 0.000 1.019 12 T CB 0.461 69.329 68.868 0.001 0.000 0.923 12 T HN 0.097 8.331 8.240 -0.010 0.000 0.468 13 I N 5.420 126.033 120.570 0.072 0.000 2.693 13 I HA 0.353 4.564 4.170 0.067 0.000 0.303 13 I C -1.170 174.999 176.117 0.085 0.000 1.025 13 I CA -1.585 59.755 61.300 0.066 0.000 1.086 13 I CB 3.020 41.036 38.000 0.028 0.000 1.268 13 I HN 1.014 9.145 8.210 0.061 0.116 0.440 14 T N 6.497 121.082 114.554 0.053 0.000 2.758 14 T HA 0.392 4.848 4.350 -0.101 -0.167 0.285 14 T C -1.289 173.367 174.700 -0.073 0.000 0.981 14 T CA -0.637 61.442 62.100 -0.036 0.000 0.965 14 T CB 0.993 69.851 68.868 -0.017 0.000 0.927 14 T HN 0.221 8.491 8.240 0.050 0.000 0.448 15 L N 6.859 128.011 121.223 -0.119 0.000 2.313 15 L HA 0.430 4.731 4.340 -0.065 0.000 0.283 15 L C -2.020 174.781 176.870 -0.115 0.000 1.013 15 L CA -1.512 53.272 54.840 -0.092 0.000 0.816 15 L CB 2.401 44.416 42.059 -0.073 0.000 1.236 15 L HN 0.076 8.202 8.230 -0.173 0.000 0.419 16 E N 4.720 124.869 120.200 -0.085 0.000 2.092 16 E HA 0.356 4.643 4.350 -0.104 0.000 0.271 16 E C -1.130 175.432 176.600 -0.062 0.000 0.919 16 E CA -1.647 54.704 56.400 -0.081 0.000 0.760 16 E CB -0.327 29.334 29.700 -0.065 0.000 1.106 16 E HN 0.337 8.658 8.360 -0.065 0.000 0.408 17 V N -1.740 118.134 119.914 -0.066 0.000 3.167 17 V HA 0.392 4.487 4.120 -0.042 0.000 0.310 17 V C -1.399 174.666 176.094 -0.048 0.000 1.207 17 V CA -3.307 58.962 62.300 -0.051 0.000 1.059 17 V CB 3.658 35.452 31.823 -0.048 0.000 1.079 17 V HN 0.290 8.431 8.190 -0.081 0.000 0.446 18 E N -0.110 120.068 120.200 -0.037 0.000 2.248 18 E HA 0.454 4.783 4.350 -0.036 0.000 0.272 18 E C -0.954 175.627 176.600 -0.033 0.000 1.008 18 E CA -3.843 52.537 56.400 -0.033 0.000 0.856 18 E CB 0.116 29.801 29.700 -0.025 0.000 1.120 18 E HN -0.251 8.300 8.360 -0.033 -0.211 0.397 19 P HA -0.142 4.257 4.420 -0.035 0.000 0.220 19 P C -0.260 177.026 177.300 -0.023 0.000 1.148 19 P CA 2.101 65.183 63.100 -0.030 0.000 0.803 19 P CB 0.359 32.043 31.700 -0.026 0.000 0.782 20 S N -4.794 110.893 115.700 -0.021 0.000 2.603 20 S HA -0.154 4.304 4.470 -0.019 0.000 0.220 20 S C -0.708 173.882 174.600 -0.016 0.000 0.967 20 S CA 0.478 58.667 58.200 -0.018 0.000 0.920 20 S CB -0.150 63.040 63.200 -0.016 0.000 0.773 20 S HN -0.327 7.940 8.310 -0.022 0.030 0.529 21 D N 3.766 124.157 120.400 -0.017 0.000 2.312 21 D HA 0.096 4.729 4.640 -0.011 0.000 0.252 21 D C -0.238 176.058 176.300 -0.006 0.000 1.150 21 D CA 0.450 54.442 54.000 -0.013 0.000 0.870 21 D CB 1.568 42.358 40.800 -0.018 0.000 1.153 21 D HN -0.414 7.738 8.370 -0.020 0.206 0.457 22 T N 1.309 115.862 114.554 -0.001 0.000 2.898 22 T HA 0.007 4.499 4.350 0.012 -0.135 0.301 22 T C 1.499 176.210 174.700 0.018 0.000 1.049 22 T CA -0.525 61.581 62.100 0.009 0.000 1.095 22 T CB 0.737 69.609 68.868 0.007 0.000 0.976 22 T HN 0.273 8.511 8.240 -0.004 0.000 0.539 23 I N 2.527 123.121 120.570 0.040 0.000 2.315 23 I HA -0.473 3.714 4.170 0.028 0.000 0.251 23 I C 1.474 177.606 176.117 0.025 0.000 1.125 23 I CA 2.683 64.008 61.300 0.042 0.000 1.392 23 I CB -1.903 36.146 38.000 0.082 0.000 1.065 23 I HN 0.153 8.396 8.210 0.055 0.000 0.424 24 E N -1.030 119.185 120.200 0.024 0.000 2.077 24 E HA -0.443 3.918 4.350 0.018 0.000 0.193 24 E C 2.117 178.722 176.600 0.008 0.000 0.989 24 E CA 3.070 59.480 56.400 0.016 0.000 0.800 24 E CB -0.998 28.711 29.700 0.015 0.000 0.746 24 E HN -0.189 8.166 8.360 0.028 0.021 0.452 25 N N -0.701 118.001 118.700 0.005 0.000 2.188 25 N HA -0.214 4.525 4.740 -0.001 0.000 0.184 25 N C 1.934 177.441 175.510 -0.005 0.000 1.018 25 N CA 2.586 55.635 53.050 -0.001 0.000 0.858 25 N CB -0.120 38.364 38.487 -0.004 0.000 0.989 25 N HN -0.696 7.688 8.380 0.006 0.000 0.426 26 V N 0.655 120.566 119.914 -0.005 0.000 2.407 26 V HA -0.623 3.486 4.120 -0.018 0.000 0.248 26 V C 1.622 177.711 176.094 -0.009 0.000 1.055 26 V CA 4.566 66.859 62.300 -0.012 0.000 1.049 26 V CB -0.329 31.485 31.823 -0.016 0.000 0.662 26 V HN -0.155 7.945 8.190 -0.001 0.089 0.455 27 K N -1.034 119.365 120.400 -0.002 0.000 2.057 27 K HA -0.328 3.992 4.320 -0.001 0.000 0.207 27 K C 2.374 178.974 176.600 -0.001 0.000 1.049 27 K CA 3.351 59.639 56.287 0.001 0.000 0.931 27 K CB -0.265 32.239 32.500 0.007 0.000 0.714 27 K HN -0.052 8.109 8.250 0.002 0.090 0.440 28 A N -0.525 122.294 122.820 -0.001 0.000 1.972 28 A HA -0.161 4.346 4.320 -0.000 -0.186 0.219 28 A C 1.977 179.559 177.584 -0.004 0.000 1.169 28 A CA 2.786 54.822 52.037 -0.002 0.000 0.635 28 A CB -0.652 18.347 19.000 -0.001 0.000 0.810 28 A HN -0.281 7.777 8.150 -0.000 0.091 0.446 29 K N -1.207 119.188 120.400 -0.008 0.000 2.057 29 K HA -0.265 4.049 4.320 -0.010 0.000 0.207 29 K C 2.314 178.908 176.600 -0.010 0.000 1.049 29 K CA 3.283 59.563 56.287 -0.011 0.000 0.931 29 K CB 0.039 32.529 32.500 -0.017 0.000 0.714 29 K HN -0.379 7.756 8.250 -0.008 0.110 0.440 30 I N -0.952 119.612 120.570 -0.009 0.000 2.439 30 I HA -0.446 3.719 4.170 -0.008 0.000 0.251 30 I C 1.456 177.571 176.117 -0.003 0.000 1.139 30 I CA 3.602 64.898 61.300 -0.007 0.000 1.438 30 I CB -0.296 37.701 38.000 -0.006 0.000 1.085 30 I HN -0.546 7.659 8.210 -0.009 0.000 0.427 31 Q N 0.994 120.793 119.800 -0.002 0.000 2.167 31 Q HA -0.359 4.222 4.340 0.001 -0.240 0.202 31 Q C 2.198 178.197 176.000 -0.001 0.000 0.970 31 Q CA 3.473 59.276 55.803 -0.000 0.000 0.855 31 Q CB -0.187 28.551 28.738 0.001 0.000 0.911 31 Q HN 0.028 8.178 8.270 -0.003 0.119 0.438 32 D N -1.494 118.904 120.400 -0.002 0.000 2.262 32 D HA -0.052 4.587 4.640 -0.002 0.000 0.212 32 D C 1.546 177.844 176.300 -0.003 0.000 0.964 32 D CA 1.937 55.935 54.000 -0.003 0.000 0.875 32 D CB 0.456 41.254 40.800 -0.004 0.000 0.996 32 D HN -0.534 7.698 8.370 -0.004 0.136 0.497 33 K N -0.898 119.500 120.400 -0.004 0.000 1.975 33 K HA -0.181 4.137 4.320 -0.004 0.000 0.210 33 K C 1.935 178.534 176.600 -0.002 0.000 1.041 33 K CA 2.685 58.969 56.287 -0.004 0.000 0.942 33 K CB 0.592 33.088 32.500 -0.006 0.000 0.729 33 K HN -0.206 8.041 8.250 -0.005 0.000 0.439 34 E N -3.723 116.477 120.200 -0.001 0.000 2.122 34 E HA -0.044 4.307 4.350 0.002 0.000 0.190 34 E C 0.865 177.466 176.600 0.002 0.000 0.977 34 E CA -0.034 56.367 56.400 0.001 0.000 0.820 34 E CB 0.822 30.523 29.700 0.002 0.000 0.770 34 E HN -0.481 7.878 8.360 -0.002 0.000 0.462 35 G N -0.494 108.307 108.800 0.001 0.000 2.356 35 G HA2 -0.390 3.803 3.960 0.001 0.000 0.233 35 G HA3 -0.390 3.571 3.960 0.002 0.000 0.233 35 G C -1.057 173.844 174.900 0.003 0.000 1.105 35 G CA 0.087 45.188 45.100 0.002 0.000 0.861 35 G HN -0.080 8.210 8.290 0.000 0.000 0.493 36 I N 0.862 121.434 120.570 0.003 0.000 2.355 36 I HA 0.252 4.425 4.170 0.005 0.000 0.288 36 I C -1.655 174.465 176.117 0.005 0.000 0.999 36 I CA -3.566 57.737 61.300 0.005 0.000 1.163 36 I CB 1.750 39.753 38.000 0.006 0.000 1.316 36 I HN -0.668 7.543 8.210 0.002 0.000 0.454 37 P HA 0.201 4.624 4.420 0.005 0.000 0.262 37 P C -1.463 175.841 177.300 0.007 0.000 1.182 37 P CA -0.973 62.131 63.100 0.006 0.000 0.761 37 P CB -0.336 31.368 31.700 0.006 0.000 0.795 38 P HA -0.200 4.225 4.420 0.009 0.000 0.220 38 P C 1.001 178.307 177.300 0.011 0.000 1.148 38 P CA 2.315 65.420 63.100 0.009 0.000 0.803 38 P CB 0.298 32.003 31.700 0.008 0.000 0.782 39 D N -4.662 115.744 120.400 0.010 0.000 2.194 39 D HA -0.167 4.480 4.640 0.012 0.000 0.204 39 D C 1.221 177.527 176.300 0.011 0.000 0.964 39 D CA 2.339 56.346 54.000 0.011 0.000 0.846 39 D CB -0.446 40.359 40.800 0.009 0.000 0.962 39 D HN 0.321 8.666 8.370 0.009 0.030 0.490 40 Q N -3.207 116.599 119.800 0.010 0.000 2.408 40 Q HA 0.011 4.358 4.340 0.011 0.000 0.205 40 Q C -0.742 175.265 176.000 0.012 0.000 0.919 40 Q CA 0.390 56.199 55.803 0.011 0.000 0.932 40 Q CB 1.083 29.827 28.738 0.009 0.000 1.058 40 Q HN -0.608 7.668 8.270 0.009 0.000 0.517 41 Q N 1.429 121.237 119.800 0.013 0.000 2.307 41 Q HA -0.095 4.254 4.340 0.015 0.000 0.259 41 Q C -1.731 174.279 176.000 0.017 0.000 0.998 41 Q CA 0.163 55.975 55.803 0.014 0.000 0.923 41 Q CB 0.710 29.455 28.738 0.012 0.000 1.196 41 Q HN -0.499 7.628 8.270 0.012 0.150 0.416 42 R N 7.191 127.703 120.500 0.020 0.000 2.310 42 R HA 0.306 4.658 4.340 0.020 0.000 0.324 42 R C -2.343 173.975 176.300 0.029 0.000 0.955 42 R CA -1.220 54.894 56.100 0.022 0.000 0.830 42 R CB 2.253 32.566 30.300 0.021 0.000 1.154 42 R HN 0.839 9.122 8.270 0.022 0.000 0.458 43 L N 6.961 128.199 121.223 0.025 0.000 2.280 43 L HA 0.690 5.242 4.340 0.050 -0.182 0.287 43 L C -1.223 175.666 176.870 0.030 0.000 1.023 43 L CA -1.218 53.641 54.840 0.032 0.000 0.819 43 L CB 1.782 43.849 42.059 0.013 0.000 1.212 43 L HN 0.639 8.880 8.230 0.019 0.000 0.420 44 I N 2.781 123.390 120.570 0.064 0.000 2.406 44 I HA 0.454 4.792 4.170 0.013 -0.161 0.290 44 I C -1.851 174.338 176.117 0.120 0.000 0.999 44 I CA -1.102 60.227 61.300 0.048 0.000 1.124 44 I CB 2.290 40.297 38.000 0.011 0.000 1.289 44 I HN 0.480 8.749 8.210 0.098 0.000 0.441 45 F N 7.821 127.708 119.950 -0.105 0.000 2.499 45 F HA 0.482 5.000 4.527 -0.015 0.000 0.333 45 F C -1.056 174.693 175.800 -0.085 0.000 1.138 45 F CA -1.760 56.186 58.000 -0.091 0.000 0.945 45 F CB 3.304 42.201 39.000 -0.171 0.000 1.181 45 F HN 0.920 9.138 8.300 0.045 0.109 0.435 46 A N 7.749 130.204 122.820 -0.609 0.000 2.826 46 A HA -0.372 3.699 4.320 -0.416 0.000 0.274 46 A C 0.047 177.442 177.584 -0.315 0.000 1.443 46 A CA 0.674 52.363 52.037 -0.580 0.000 0.833 46 A CB -2.135 16.305 19.000 -0.933 0.000 1.023 46 A HN 0.888 8.835 8.150 -0.338 0.000 0.600 47 G N -6.410 102.260 108.800 -0.217 0.000 2.175 47 G HA2 -0.325 3.560 3.960 -0.125 0.000 0.244 47 G HA3 -0.325 3.556 3.960 -0.131 0.000 0.244 47 G C -0.696 174.146 174.900 -0.097 0.000 0.982 47 G CA -0.227 44.790 45.100 -0.139 0.000 0.641 47 G HN 0.127 8.255 8.290 -0.205 0.039 0.527 48 K N 1.134 121.470 120.400 -0.106 0.000 2.270 48 K HA 0.314 4.620 4.320 -0.023 0.000 0.255 48 K C -1.641 174.926 176.600 -0.056 0.000 0.936 48 K CA -1.750 54.506 56.287 -0.051 0.000 0.809 48 K CB 2.392 34.883 32.500 -0.014 0.000 1.131 48 K HN -0.291 7.667 8.250 -0.162 0.194 0.427 49 Q N 4.544 124.333 119.800 -0.019 0.000 2.288 49 Q HA 0.217 4.712 4.340 -0.024 -0.170 0.258 49 Q C -0.107 175.875 176.000 -0.031 0.000 0.957 49 Q CA -0.206 55.588 55.803 -0.015 0.000 0.919 49 Q CB 0.784 29.531 28.738 0.015 0.000 1.185 49 Q HN 0.399 8.673 8.270 0.008 0.000 0.408 50 L N 8.449 129.619 121.223 -0.087 0.000 2.530 50 L HA -0.138 4.025 4.340 -0.294 0.000 0.273 50 L C -0.176 176.759 176.870 0.110 0.000 1.141 50 L CA 0.532 55.321 54.840 -0.086 0.000 0.905 50 L CB -1.030 40.967 42.059 -0.104 0.000 1.202 50 L HN 0.171 8.361 8.230 -0.067 0.000 0.473 51 E N 4.238 124.596 120.200 0.263 0.000 2.331 51 E HA 0.074 4.494 4.350 0.117 0.000 0.272 51 E C 0.725 177.411 176.600 0.143 0.000 1.036 51 E CA -0.660 55.846 56.400 0.177 0.000 0.864 51 E CB 1.079 30.881 29.700 0.170 0.000 1.035 51 E HN 0.112 8.774 8.360 0.503 0.000 0.408 52 D N 2.042 122.492 120.400 0.083 0.000 2.263 52 D HA -0.225 4.515 4.640 0.060 -0.063 0.208 52 D C 1.305 177.632 176.300 0.045 0.000 0.971 52 D CA 2.452 56.486 54.000 0.057 0.000 0.867 52 D CB -0.435 40.387 40.800 0.037 0.000 0.929 52 D HN 0.327 8.739 8.370 0.070 0.000 0.492 53 G N -2.759 106.066 108.800 0.041 0.000 3.026 53 G HA2 -0.107 3.858 3.960 0.009 0.000 0.208 53 G HA3 -0.107 3.859 3.960 0.010 0.000 0.208 53 G C -0.470 174.425 174.900 -0.007 0.000 1.169 53 G CA -0.284 44.824 45.100 0.014 0.000 0.788 53 G HN 0.285 8.567 8.290 0.053 0.039 0.533 54 R N -1.830 118.676 120.500 0.009 0.000 2.939 54 R HA 0.499 4.779 4.340 -0.100 0.000 0.254 54 R C -1.597 174.704 176.300 0.002 0.000 1.123 54 R CA -2.284 53.780 56.100 -0.060 0.000 1.020 54 R CB 2.220 32.386 30.300 -0.224 0.000 1.206 54 R HN -0.280 7.839 8.270 0.061 0.188 0.491 55 T N -5.861 108.671 114.554 -0.037 0.000 2.883 55 T HA 0.556 4.925 4.350 0.032 0.000 0.284 55 T C 1.101 175.833 174.700 0.054 0.000 1.041 55 T CA -2.726 59.380 62.100 0.009 0.000 1.007 55 T CB 3.154 72.009 68.868 -0.021 0.000 1.220 55 T HN -0.286 7.879 8.240 -0.126 0.000 0.552 56 L N -1.129 120.110 121.223 0.026 0.000 2.141 56 L HA -0.239 4.120 4.340 0.033 0.000 0.209 56 L C 1.754 178.623 176.870 -0.001 0.000 1.094 56 L CA 3.418 58.260 54.840 0.004 0.000 0.763 56 L CB -0.422 41.607 42.059 -0.050 0.000 0.908 56 L HN 0.670 8.902 8.230 0.003 0.000 0.437 57 S N -1.320 114.372 115.700 -0.014 0.000 2.406 57 S HA -0.256 4.208 4.470 -0.009 0.000 0.228 57 S C 2.015 176.601 174.600 -0.023 0.000 1.020 57 S CA 3.181 61.371 58.200 -0.016 0.000 0.965 57 S CB -0.361 62.826 63.200 -0.022 0.000 0.798 57 S HN -0.273 8.012 8.310 -0.018 0.014 0.488 58 D N 2.868 123.227 120.400 -0.068 0.000 2.144 58 D HA -0.211 4.362 4.640 -0.112 0.000 0.200 58 D C 1.030 177.227 176.300 -0.171 0.000 0.978 58 D CA 2.542 56.447 54.000 -0.159 0.000 0.833 58 D CB 0.042 40.673 40.800 -0.281 0.000 0.961 58 D HN -0.565 7.652 8.370 -0.063 0.116 0.470 59 Y N -4.488 115.821 120.300 0.015 0.000 2.490 59 Y HA -0.049 4.574 4.550 0.121 0.000 0.281 59 Y C -0.626 175.339 175.900 0.108 0.000 1.174 59 Y CA 0.384 58.533 58.100 0.081 0.000 1.295 59 Y CB 0.269 38.763 38.460 0.056 0.000 1.062 59 Y HN -0.859 7.432 8.280 0.041 0.013 0.522 60 N N -1.287 117.500 118.700 0.146 0.000 2.738 60 N HA -0.402 4.375 4.740 0.062 0.000 0.249 60 N C -1.082 174.494 175.510 0.110 0.000 1.047 60 N CA 1.028 54.146 53.050 0.113 0.000 0.707 60 N CB -1.236 37.330 38.487 0.132 0.000 0.937 60 N HN -0.527 7.689 8.380 0.081 0.213 0.545 61 I N -0.586 119.971 120.570 -0.022 0.000 2.379 61 I HA -0.128 3.966 4.170 -0.127 0.000 0.290 61 I C -0.172 175.911 176.117 -0.058 0.000 1.063 61 I CA 0.394 61.591 61.300 -0.171 0.000 1.351 61 I CB -0.639 37.091 38.000 -0.451 0.000 1.410 61 I HN -0.040 8.155 8.210 -0.026 0.000 0.505 62 Q N 7.900 127.712 119.800 0.019 0.000 2.368 62 Q HA 0.036 4.387 4.340 0.020 0.000 0.237 62 Q C -0.142 175.862 176.000 0.007 0.000 0.987 62 Q CA -0.794 55.028 55.803 0.031 0.000 0.896 62 Q CB 2.130 30.912 28.738 0.072 0.000 1.241 62 Q HN 0.289 8.608 8.270 0.082 0.000 0.485 63 K N 0.148 120.551 120.400 0.006 0.000 2.219 63 K HA -0.197 4.094 4.320 -0.049 0.000 0.258 63 K C -0.173 176.450 176.600 0.038 0.000 1.008 63 K CA 1.206 57.487 56.287 -0.011 0.000 0.928 63 K CB 0.254 32.746 32.500 -0.014 0.000 0.983 63 K HN 0.149 8.407 8.250 0.013 0.000 0.484 64 E N -3.019 117.195 120.200 0.024 0.000 2.637 64 E HA -0.380 4.091 4.350 0.202 0.000 0.265 64 E C -1.243 175.543 176.600 0.310 0.000 1.073 64 E CA 0.944 57.480 56.400 0.227 0.000 0.778 64 E CB -1.968 27.893 29.700 0.268 0.000 1.362 64 E HN 0.045 8.354 8.360 -0.085 0.000 0.413 65 S N -1.933 113.880 115.700 0.188 0.000 2.616 65 S HA 0.125 4.720 4.470 0.208 0.000 0.277 65 S C -0.101 174.653 174.600 0.257 0.000 1.234 65 S CA -0.104 58.218 58.200 0.203 0.000 1.028 65 S CB 1.552 64.839 63.200 0.144 0.000 0.988 65 S HN -0.665 7.665 8.310 0.069 0.022 0.522 66 T N 3.414 118.105 114.554 0.229 0.000 2.733 66 T HA 0.352 5.001 4.350 0.215 -0.170 0.294 66 T C -0.460 174.354 174.700 0.190 0.000 0.956 66 T CA -0.231 61.978 62.100 0.182 0.000 0.987 66 T CB 0.369 69.300 68.868 0.104 0.000 0.920 66 T HN 0.234 8.604 8.240 0.217 0.000 0.470 67 L N 5.423 126.719 121.223 0.122 0.000 2.332 67 L HA 0.254 4.775 4.340 0.302 0.000 0.269 67 L C -1.398 175.483 176.870 0.019 0.000 1.016 67 L CA -1.264 53.669 54.840 0.155 0.000 0.809 67 L CB 3.518 45.630 42.059 0.089 0.000 1.280 67 L HN 0.914 9.082 8.230 0.097 0.119 0.447 68 H N 0.164 119.276 119.070 0.070 0.000 2.547 68 H HA 0.421 5.174 4.556 0.044 -0.170 0.342 68 H C -1.611 173.735 175.328 0.030 0.000 1.048 68 H CA -0.987 55.087 56.048 0.044 0.000 1.204 68 H CB 2.666 32.446 29.762 0.031 0.000 1.493 68 H HN -0.000 8.452 8.280 0.288 0.000 0.511 69 L N 7.453 128.728 121.223 0.087 0.000 2.262 69 L HA 0.435 4.945 4.340 0.060 -0.134 0.288 69 L C -2.615 174.292 176.870 0.062 0.000 1.035 69 L CA -1.190 53.686 54.840 0.059 0.000 0.820 69 L CB 1.038 43.114 42.059 0.027 0.000 1.204 69 L HN 0.701 8.844 8.230 0.036 0.109 0.424 70 V N 6.167 126.116 119.914 0.057 0.000 2.919 70 V HA 0.304 4.452 4.120 0.047 0.000 0.316 70 V C -1.346 174.766 176.094 0.030 0.000 1.077 70 V CA -2.411 59.916 62.300 0.045 0.000 0.977 70 V CB 2.874 34.723 31.823 0.043 0.000 1.039 70 V HN 1.142 9.259 8.190 0.055 0.105 0.441 71 L N 0.674 121.911 121.223 0.024 0.000 2.387 71 L HA 0.576 5.079 4.340 0.017 -0.153 0.266 71 L C 0.427 177.306 176.870 0.015 0.000 1.059 71 L CA -1.555 53.296 54.840 0.018 0.000 0.801 71 L CB 1.545 43.613 42.059 0.015 0.000 1.223 71 L HN 0.051 8.296 8.230 0.025 0.000 0.456 72 R N 1.001 121.509 120.500 0.013 0.000 2.698 72 R HA -0.191 4.156 4.340 0.011 0.000 0.266 72 R C -0.029 176.276 176.300 0.009 0.000 1.026 72 R CA 0.482 56.588 56.100 0.011 0.000 1.102 72 R CB 0.229 30.535 30.300 0.010 0.000 0.978 72 R HN -0.076 8.202 8.270 0.012 0.000 0.436 73 L N 1.915 123.143 121.223 0.008 0.000 2.168 73 L HA 0.035 4.379 4.340 0.007 0.000 0.203 73 L C -0.111 176.762 176.870 0.006 0.000 1.078 73 L CA 1.627 56.471 54.840 0.007 0.000 0.780 73 L CB 0.291 42.353 42.059 0.005 0.000 0.939 73 L HN 0.163 8.398 8.230 0.008 0.000 0.451 74 R N -2.506 117.997 120.500 0.006 0.000 2.854 74 R HA 0.185 4.528 4.340 0.005 0.000 0.271 74 R C -0.034 176.269 176.300 0.006 0.000 0.996 74 R CA -1.007 55.096 56.100 0.005 0.000 0.961 74 R CB 1.633 31.936 30.300 0.005 0.000 1.182 74 R HN -0.653 7.621 8.270 0.006 0.000 0.479 75 G N -0.408 108.395 108.800 0.005 0.000 2.608 75 G HA2 0.093 4.057 3.960 0.006 0.000 0.210 75 G HA3 0.093 4.056 3.960 0.005 0.000 0.210 75 G C -0.585 174.318 174.900 0.005 0.000 1.139 75 G CA -0.038 45.066 45.100 0.005 0.000 0.812 75 G HN 0.296 8.589 8.290 0.005 0.000 0.529 76 G N 0.000 108.803 108.800 0.005 0.000 5.446 76 G HA2 0.000 nan 3.960 nan 0.000 0.244 76 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 76 G CA 0.000 45.103 45.100 0.005 0.000 0.502 76 G HN 0.000 8.293 8.290 0.005 0.000 0.925