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 2bz2_1_A DATA FIRST_RESID 35 DATA SEQUENCE APRKGNTLYV YGEDMTPTLL RGAFSPFGNI IDLSMDPPRN CAFVTYEKME DATA SEQUENCE SADQAVAELN GTQVESVQLK VNIARKQPM 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 35 A HA 0.000 4.323 4.320 0.004 0.000 0.244 35 A C 0.000 177.588 177.584 0.007 0.000 1.274 35 A CA 0.000 52.041 52.037 0.006 0.000 0.836 35 A CB 0.000 19.004 19.000 0.006 0.000 0.831 36 P HA 0.165 4.588 4.420 0.006 0.000 0.275 36 P C -1.080 176.225 177.300 0.008 0.000 1.228 36 P CA -0.255 62.849 63.100 0.005 0.000 0.786 36 P CB 0.588 32.289 31.700 0.002 0.000 0.927 37 R N 0.759 121.265 120.500 0.010 0.000 2.740 37 R HA 0.235 4.582 4.340 0.012 0.000 0.282 37 R C 0.836 177.144 176.300 0.013 0.000 0.969 37 R CA -0.784 55.324 56.100 0.014 0.000 0.918 37 R CB 2.009 32.321 30.300 0.019 0.000 1.175 37 R HN 0.144 8.420 8.270 0.010 0.000 0.464 38 K N 1.136 121.545 120.400 0.015 0.000 2.103 38 K HA -0.205 4.120 4.320 0.008 0.000 0.207 38 K C 0.545 177.157 176.600 0.020 0.000 1.048 38 K CA 0.889 57.184 56.287 0.014 0.000 0.930 38 K CB 0.003 32.513 32.500 0.016 0.000 0.716 38 K HN 0.440 8.699 8.250 0.015 0.000 0.444 39 G N -0.434 108.384 108.800 0.029 0.000 2.553 39 G HA2 -0.243 3.738 3.960 0.034 0.000 0.242 39 G HA3 -0.243 3.748 3.960 0.050 0.000 0.242 39 G C -1.471 173.462 174.900 0.054 0.000 1.277 39 G CA -0.502 44.623 45.100 0.042 0.000 0.910 39 G HN -0.394 7.899 8.290 0.029 0.014 0.576 40 N N 0.724 119.464 118.700 0.067 0.000 3.112 40 N HA 0.134 4.916 4.740 0.070 0.000 0.231 40 N C -1.686 173.873 175.510 0.081 0.000 1.385 40 N CA 0.232 53.333 53.050 0.085 0.000 0.790 40 N CB 0.740 39.297 38.487 0.117 0.000 1.563 40 N HN 0.060 8.477 8.380 0.061 0.000 0.613 41 T N 6.034 120.625 114.554 0.060 0.000 2.845 41 T HA 0.383 4.923 4.350 -0.006 -0.194 0.288 41 T C -0.479 174.277 174.700 0.094 0.000 0.980 41 T CA 0.104 62.234 62.100 0.050 0.000 1.071 41 T CB 0.793 69.697 68.868 0.060 0.000 0.941 41 T HN 0.046 8.320 8.240 0.057 0.000 0.487 42 L N 3.782 125.032 121.223 0.044 0.000 2.331 42 L HA 0.247 4.665 4.340 0.130 0.000 0.275 42 L C -1.323 175.586 176.870 0.064 0.000 1.022 42 L CA -1.173 53.711 54.840 0.073 0.000 0.812 42 L CB 2.257 44.347 42.059 0.050 0.000 1.257 42 L HN 1.035 9.100 8.230 -0.058 0.130 0.435 43 Y N 4.809 125.102 120.300 -0.012 0.000 2.350 43 Y HA 0.150 4.531 4.550 -0.282 0.000 0.340 43 Y C -1.866 173.948 175.900 -0.144 0.000 1.006 43 Y CA -0.631 57.393 58.100 -0.127 0.000 1.166 43 Y CB 1.401 39.839 38.460 -0.037 0.000 1.168 43 Y HN 0.965 9.287 8.280 0.237 0.099 0.502 44 V N 9.412 128.854 119.914 -0.788 0.000 2.459 44 V HA 0.682 4.877 4.120 -0.152 -0.166 0.295 44 V C -1.908 173.857 176.094 -0.547 0.000 1.029 44 V CA -2.497 59.538 62.300 -0.440 0.000 0.874 44 V CB 1.747 33.375 31.823 -0.324 0.000 0.985 44 V HN 1.101 8.601 8.190 -1.149 0.000 0.438 45 Y N 7.534 127.648 120.300 -0.309 0.000 2.512 45 Y HA 0.476 4.843 4.550 -0.305 0.000 0.348 45 Y C -2.082 173.764 175.900 -0.090 0.000 0.990 45 Y CA -2.105 55.876 58.100 -0.200 0.000 1.033 45 Y CB 4.504 42.972 38.460 0.014 0.000 1.259 45 Y HN 1.153 9.335 8.280 0.026 0.113 0.461 46 G N 3.408 111.756 108.800 -0.754 0.000 2.320 46 G HA2 0.183 4.022 3.960 -0.201 0.000 0.296 46 G HA3 0.183 4.056 3.960 -0.146 0.000 0.296 46 G C -2.659 171.977 174.900 -0.439 0.000 1.306 46 G CA 0.614 45.496 45.100 -0.364 0.000 0.836 46 G HN -0.312 7.099 8.290 -1.465 0.000 0.517 47 E N -0.387 119.687 120.200 -0.210 0.000 2.221 47 E HA 0.135 4.358 4.350 -0.212 0.000 0.268 47 E C -0.696 175.836 176.600 -0.113 0.000 0.933 47 E CA -1.235 55.070 56.400 -0.159 0.000 0.809 47 E CB 1.764 31.419 29.700 -0.076 0.000 1.190 47 E HN 0.227 8.510 8.360 -0.128 0.000 0.406 48 D N -2.115 118.228 120.400 -0.095 0.000 2.740 48 D HA -0.325 4.278 4.640 -0.061 0.000 0.231 48 D C -1.399 174.859 176.300 -0.071 0.000 1.194 48 D CA 1.177 55.137 54.000 -0.067 0.000 0.673 48 D CB -1.109 39.665 40.800 -0.044 0.000 0.995 48 D HN 0.145 8.456 8.370 -0.098 0.000 0.411 49 M N -0.810 118.733 119.600 -0.095 0.000 2.300 49 M HA 0.096 4.539 4.480 -0.062 0.000 0.348 49 M C -0.683 175.580 176.300 -0.062 0.000 1.151 49 M CA 0.154 55.404 55.300 -0.084 0.000 1.046 49 M CB 2.171 34.694 32.600 -0.128 0.000 1.647 49 M HN -0.266 7.953 8.290 -0.117 0.000 0.451 50 T N -0.367 114.165 114.554 -0.037 0.000 2.926 50 T HA 0.545 4.875 4.350 -0.032 0.000 0.289 50 T C -1.300 173.393 174.700 -0.012 0.000 1.054 50 T CA -3.555 58.530 62.100 -0.025 0.000 1.015 50 T CB 0.515 69.375 68.868 -0.014 0.000 1.167 50 T HN -0.056 8.169 8.240 -0.027 0.000 0.526 51 P HA 0.091 4.508 4.420 -0.006 0.000 0.215 51 P C 1.054 178.368 177.300 0.023 0.000 1.157 51 P CA 2.469 65.569 63.100 0.000 0.000 0.859 51 P CB 0.069 31.767 31.700 -0.004 0.000 0.786 52 T N 0.112 114.677 114.554 0.020 0.000 2.720 52 T HA -0.243 4.127 4.350 0.034 0.000 0.268 52 T C 1.905 176.630 174.700 0.042 0.000 1.037 52 T CA 4.057 66.175 62.100 0.029 0.000 1.144 52 T CB -0.961 67.918 68.868 0.018 0.000 0.864 52 T HN 0.204 8.451 8.240 0.010 0.000 0.444 53 L N 0.673 121.917 121.223 0.036 0.000 2.027 53 L HA -0.200 4.164 4.340 0.039 0.000 0.206 53 L C 1.216 178.137 176.870 0.086 0.000 1.074 53 L CA 2.712 57.579 54.840 0.044 0.000 0.745 53 L CB -0.182 41.892 42.059 0.025 0.000 0.898 53 L HN -0.630 7.608 8.230 0.023 0.007 0.433 54 L N -1.999 119.288 121.223 0.106 0.000 2.017 54 L HA -0.538 3.983 4.340 0.302 0.000 0.208 54 L C 2.014 179.069 176.870 0.308 0.000 1.073 54 L CA 3.544 58.524 54.840 0.233 0.000 0.745 54 L CB -0.535 41.604 42.059 0.134 0.000 0.894 54 L HN -0.386 7.883 8.230 0.065 0.000 0.432 55 R N -1.098 119.507 120.500 0.176 0.000 2.119 55 R HA -0.444 4.009 4.340 0.189 0.000 0.246 55 R C 2.591 179.007 176.300 0.193 0.000 1.146 55 R CA 3.487 59.689 56.100 0.170 0.000 0.962 55 R CB -0.208 30.149 30.300 0.094 0.000 0.863 55 R HN 0.590 8.811 8.270 0.112 0.116 0.442 56 G N -4.390 104.494 108.800 0.140 0.000 2.448 56 G HA2 -0.088 3.915 3.960 0.072 0.000 0.218 56 G HA3 -0.088 3.932 3.960 0.100 0.000 0.218 56 G C -0.393 174.582 174.900 0.124 0.000 1.135 56 G CA 0.764 45.928 45.100 0.107 0.000 0.784 56 G HN -0.415 7.861 8.290 0.117 0.085 0.543 57 A N -1.186 121.708 122.820 0.122 0.000 2.169 57 A HA 0.112 4.458 4.320 0.044 0.000 0.212 57 A C -0.121 177.300 177.584 -0.272 0.000 1.153 57 A CA 1.360 53.359 52.037 -0.063 0.000 0.756 57 A CB 0.473 19.353 19.000 -0.200 0.000 0.813 57 A HN -0.428 7.663 8.150 0.166 0.159 0.471 58 F N -7.472 112.673 119.950 0.324 0.000 2.856 58 F HA 0.385 5.321 4.527 0.683 0.000 0.338 58 F C 0.996 177.059 175.800 0.438 0.000 1.100 58 F CA -0.393 57.877 58.000 0.450 0.000 1.150 58 F CB 2.213 41.306 39.000 0.155 0.000 1.101 58 F HN -0.510 7.842 8.300 0.386 0.179 0.548 59 S N 2.703 118.642 115.700 0.399 0.000 2.335 59 S HA 0.028 4.661 4.470 0.272 0.000 0.217 59 S C 0.124 174.840 174.600 0.193 0.000 1.032 59 S CA 4.261 62.615 58.200 0.257 0.000 0.985 59 S CB -1.261 62.029 63.200 0.151 0.000 0.896 59 S HN 0.425 8.756 8.310 0.333 0.178 0.445 60 P HA -0.112 4.276 4.420 -0.053 0.000 0.223 60 P C 0.352 177.558 177.300 -0.156 0.000 1.151 60 P CA 1.814 64.862 63.100 -0.088 0.000 0.787 60 P CB -0.392 31.170 31.700 -0.230 0.000 0.788 61 F N -1.696 118.272 119.950 0.029 0.000 2.604 61 F HA -0.201 4.269 4.527 -0.096 0.000 0.298 61 F C -0.859 174.830 175.800 -0.185 0.000 1.131 61 F CA 1.495 59.455 58.000 -0.067 0.000 1.457 61 F CB 0.265 39.255 39.000 -0.016 0.000 1.095 61 F HN -0.124 8.312 8.300 0.286 0.035 0.574 62 G N -4.671 104.212 108.800 0.140 0.000 2.368 62 G HA2 -0.153 3.734 3.960 -0.122 0.000 0.302 62 G HA3 -0.153 3.834 3.960 0.045 0.000 0.302 62 G C -3.215 171.885 174.900 0.333 0.000 1.329 62 G CA -0.711 44.441 45.100 0.087 0.000 0.935 62 G HN -0.800 7.461 8.290 0.241 0.173 0.590 63 N N -0.506 118.357 118.700 0.272 0.000 2.518 63 N HA 0.141 5.016 4.740 0.225 0.000 0.283 63 N C -0.961 174.737 175.510 0.314 0.000 1.119 63 N CA 0.021 53.221 53.050 0.250 0.000 0.983 63 N CB 1.355 39.929 38.487 0.145 0.000 1.139 63 N HN 0.097 8.590 8.380 0.187 0.000 0.465 64 I N 0.841 121.517 120.570 0.176 0.000 2.339 64 I HA 0.266 4.634 4.170 0.024 -0.184 0.290 64 I C 0.786 176.915 176.117 0.021 0.000 0.994 64 I CA -0.940 60.377 61.300 0.029 0.000 1.191 64 I CB 1.143 39.079 38.000 -0.107 0.000 1.343 64 I HN 0.210 8.509 8.210 0.148 0.000 0.458 65 I N 1.894 122.475 120.570 0.018 0.000 2.439 65 I HA -0.154 4.031 4.170 0.025 0.000 0.251 65 I C -0.468 175.641 176.117 -0.014 0.000 1.139 65 I CA 0.978 62.286 61.300 0.013 0.000 1.438 65 I CB 0.559 38.571 38.000 0.021 0.000 1.085 65 I HN -0.021 8.204 8.210 0.024 0.000 0.427 66 D N -1.221 119.153 120.400 -0.042 0.000 2.990 66 D HA 0.099 4.717 4.640 -0.037 0.000 0.227 66 D C -2.359 173.892 176.300 -0.082 0.000 1.249 66 D CA 0.036 54.006 54.000 -0.050 0.000 0.891 66 D CB 2.400 43.172 40.800 -0.047 0.000 1.647 66 D HN -0.590 7.727 8.370 -0.061 0.017 0.530 67 L N 4.415 125.597 121.223 -0.069 0.000 2.356 67 L HA 0.436 4.696 4.340 -0.133 0.000 0.277 67 L C -1.839 175.002 176.870 -0.048 0.000 0.996 67 L CA -0.730 54.057 54.840 -0.088 0.000 0.822 67 L CB 2.394 44.404 42.059 -0.081 0.000 1.256 67 L HN 0.237 8.438 8.230 -0.049 0.000 0.413 68 S N 5.505 121.193 115.700 -0.021 0.000 2.599 68 S HA 0.414 4.890 4.470 0.011 0.000 0.294 68 S C -1.687 172.954 174.600 0.069 0.000 1.094 68 S CA -1.264 56.961 58.200 0.041 0.000 0.931 68 S CB 2.230 65.471 63.200 0.069 0.000 1.093 68 S HN 0.205 8.495 8.310 -0.033 0.000 0.488 69 M N 1.362 121.004 119.600 0.070 0.000 2.484 69 M HA 0.093 4.551 4.480 -0.037 0.000 0.289 69 M C -2.125 174.210 176.300 0.059 0.000 1.206 69 M CA -0.075 55.235 55.300 0.017 0.000 0.892 69 M CB 4.866 37.448 32.600 -0.030 0.000 1.712 69 M HN 0.274 8.603 8.290 0.064 0.000 0.462 70 D N 2.231 122.638 120.400 0.012 0.000 2.446 70 D HA 0.570 5.257 4.640 0.079 0.000 0.251 70 D C -1.039 175.256 176.300 -0.009 0.000 1.137 70 D CA -2.668 51.363 54.000 0.052 0.000 0.890 70 D CB 3.813 44.689 40.800 0.127 0.000 1.071 70 D HN 0.911 9.137 8.370 -0.081 0.095 0.528 71 P HA 0.290 4.685 4.420 -0.042 0.000 0.222 71 P C -1.480 175.817 177.300 -0.006 0.000 1.153 71 P CA 1.371 64.460 63.100 -0.019 0.000 0.798 71 P CB -1.176 30.517 31.700 -0.011 0.000 0.796 72 P HA -0.003 4.430 4.420 0.020 0.000 0.227 72 P C 0.214 177.540 177.300 0.044 0.000 1.161 72 P CA 1.048 64.165 63.100 0.029 0.000 0.788 72 P CB 0.267 31.991 31.700 0.040 0.000 0.822 73 R N -5.367 115.166 120.500 0.055 0.000 2.476 73 R HA 0.164 4.568 4.340 0.107 0.000 0.276 73 R C -1.065 175.262 176.300 0.045 0.000 0.941 73 R CA -0.613 55.546 56.100 0.099 0.000 1.088 73 R CB 0.713 31.112 30.300 0.165 0.000 1.216 73 R HN -0.273 7.996 8.270 0.047 0.029 0.533 74 N N -3.337 115.327 118.700 -0.061 0.000 2.758 74 N HA -0.320 4.307 4.740 -0.188 0.000 0.248 74 N C -2.011 173.271 175.510 -0.380 0.000 1.076 74 N CA 1.350 54.267 53.050 -0.222 0.000 0.696 74 N CB -2.230 36.087 38.487 -0.284 0.000 0.979 74 N HN -0.364 7.830 8.380 -0.035 0.165 0.550 75 C N -4.585 114.563 119.300 -0.253 0.000 2.913 75 C HA 0.721 4.967 4.460 -0.510 -0.092 0.322 75 C C -2.202 172.490 174.990 -0.497 0.000 1.292 75 C CA -2.047 56.720 59.018 -0.417 0.000 1.649 75 C CB 4.667 32.222 27.740 -0.308 0.000 2.139 75 C HN 0.097 8.240 8.230 -0.145 0.000 0.475 76 A N -1.782 120.573 122.820 -0.774 0.000 2.572 76 A HA 0.384 4.477 4.320 -0.379 0.000 0.295 76 A C -2.689 174.341 177.584 -0.924 0.000 1.072 76 A CA -0.955 50.717 52.037 -0.609 0.000 0.691 76 A CB 3.349 22.125 19.000 -0.373 0.000 1.291 76 A HN 1.080 8.527 8.150 -0.994 0.106 0.404 77 F N -1.484 118.294 119.950 -0.285 0.000 2.495 77 F HA 0.858 5.401 4.527 -0.279 -0.184 0.327 77 F C -0.716 174.863 175.800 -0.369 0.000 1.103 77 F CA -1.497 56.341 58.000 -0.270 0.000 0.949 77 F CB 3.816 42.729 39.000 -0.146 0.000 1.142 77 F HN 0.297 8.449 8.300 -0.056 0.115 0.457 78 V N 3.482 123.211 119.914 -0.308 0.000 2.483 78 V HA 0.279 4.103 4.120 -0.493 0.000 0.297 78 V C -0.854 174.991 176.094 -0.415 0.000 1.027 78 V CA -1.228 60.734 62.300 -0.564 0.000 0.855 78 V CB 1.958 33.062 31.823 -1.199 0.000 0.995 78 V HN 0.713 8.766 8.190 -0.229 0.000 0.424 79 T N 9.767 124.106 114.554 -0.359 0.000 2.829 79 T HA 0.381 4.810 4.350 -0.128 -0.155 0.282 79 T C -1.474 173.060 174.700 -0.277 0.000 0.990 79 T CA -1.188 60.784 62.100 -0.213 0.000 1.028 79 T CB 1.196 70.002 68.868 -0.102 0.000 0.951 79 T HN 0.056 8.090 8.240 -0.343 0.000 0.460 80 Y N 4.391 124.710 120.300 0.032 0.000 2.376 80 Y HA 0.251 4.988 4.550 0.065 -0.148 0.340 80 Y C -0.475 175.453 175.900 0.047 0.000 0.965 80 Y CA -1.646 56.489 58.100 0.057 0.000 1.078 80 Y CB 2.707 41.217 38.460 0.083 0.000 1.193 80 Y HN -0.166 8.171 8.280 0.095 0.000 0.452 81 E N 3.434 123.792 120.200 0.263 0.000 2.268 81 E HA -0.265 4.152 4.350 0.111 0.000 0.195 81 E C -0.607 176.065 176.600 0.120 0.000 0.995 81 E CA 2.060 58.547 56.400 0.144 0.000 0.836 81 E CB 0.765 30.534 29.700 0.115 0.000 0.763 81 E HN -0.162 8.395 8.360 0.328 0.000 0.491 82 K N -2.105 118.373 120.400 0.130 0.000 2.292 82 K HA 0.114 4.470 4.320 0.061 0.000 0.257 82 K C 0.062 176.706 176.600 0.073 0.000 0.940 82 K CA -1.406 54.922 56.287 0.068 0.000 0.811 82 K CB 0.978 33.492 32.500 0.022 0.000 1.120 82 K HN -0.274 8.050 8.250 0.183 0.036 0.428 83 M N 5.306 124.945 119.600 0.064 0.000 2.279 83 M HA -0.396 4.144 4.480 0.100 0.000 0.264 83 M C 1.621 177.946 176.300 0.042 0.000 1.062 83 M CA 4.432 59.773 55.300 0.068 0.000 1.099 83 M CB 0.012 32.643 32.600 0.053 0.000 1.394 83 M HN 0.859 9.182 8.290 0.054 0.000 0.426 84 E N -1.021 119.187 120.200 0.013 0.000 2.208 84 E HA -0.223 4.132 4.350 0.009 0.000 0.193 84 E C 2.264 178.832 176.600 -0.054 0.000 0.988 84 E CA 2.535 58.932 56.400 -0.006 0.000 0.828 84 E CB -0.513 29.183 29.700 -0.008 0.000 0.763 84 E HN 0.609 8.946 8.360 0.015 0.032 0.478 85 S N -0.427 115.190 115.700 -0.138 0.000 2.402 85 S HA -0.254 4.036 4.470 -0.299 0.000 0.229 85 S C 1.162 175.491 174.600 -0.452 0.000 1.021 85 S CA 2.773 60.712 58.200 -0.434 0.000 0.974 85 S CB 0.188 62.915 63.200 -0.789 0.000 0.800 85 S HN -0.297 7.821 8.310 -0.089 0.138 0.484 86 A N 1.708 124.504 122.820 -0.040 0.000 1.898 86 A HA -0.063 4.591 4.320 0.556 0.000 0.214 86 A C 1.524 179.180 177.584 0.119 0.000 1.183 86 A CA 2.623 54.823 52.037 0.272 0.000 0.622 86 A CB -0.552 18.636 19.000 0.313 0.000 0.824 86 A HN -0.647 7.392 8.150 0.011 0.117 0.444 87 D N -1.378 119.061 120.400 0.065 0.000 2.144 87 D HA -0.258 4.415 4.640 0.055 0.000 0.200 87 D C 2.085 178.402 176.300 0.028 0.000 0.978 87 D CA 3.062 57.089 54.000 0.046 0.000 0.833 87 D CB 0.159 40.982 40.800 0.038 0.000 0.961 87 D HN -0.486 7.917 8.370 0.055 0.000 0.470 88 Q N -0.642 119.173 119.800 0.024 0.000 2.172 88 Q HA -0.268 4.112 4.340 0.066 0.000 0.200 88 Q C 1.865 177.898 176.000 0.055 0.000 0.964 88 Q CA 2.894 58.739 55.803 0.069 0.000 0.855 88 Q CB -0.064 28.732 28.738 0.097 0.000 0.918 88 Q HN 0.039 8.198 8.270 0.007 0.116 0.444 89 A N -0.403 122.348 122.820 -0.116 0.000 1.975 89 A HA -0.173 3.100 4.320 -1.745 0.000 0.215 89 A C 1.940 179.257 177.584 -0.445 0.000 1.170 89 A CA 2.846 54.403 52.037 -0.799 0.000 0.656 89 A CB -0.450 18.172 19.000 -0.630 0.000 0.821 89 A HN -0.450 7.585 8.150 -0.055 0.082 0.449 90 V N -0.544 119.305 119.914 -0.108 0.000 2.548 90 V HA -0.376 3.738 4.120 -0.010 0.000 0.249 90 V C 2.093 178.164 176.094 -0.037 0.000 1.055 90 V CA 2.901 65.187 62.300 -0.022 0.000 1.065 90 V CB -0.958 30.898 31.823 0.055 0.000 0.681 90 V HN 0.313 8.379 8.190 -0.030 0.106 0.462 91 A N -0.797 122.008 122.820 -0.026 0.000 1.930 91 A HA -0.128 4.196 4.320 0.006 0.000 0.215 91 A C 1.111 178.695 177.584 0.001 0.000 1.176 91 A CA 2.811 54.849 52.037 0.001 0.000 0.632 91 A CB -0.447 18.566 19.000 0.022 0.000 0.819 91 A HN -0.474 7.648 8.150 -0.024 0.014 0.445 92 E N -2.766 117.434 120.200 -0.001 0.000 2.122 92 E HA -0.112 4.282 4.350 0.073 0.000 0.190 92 E C 1.750 178.341 176.600 -0.014 0.000 0.977 92 E CA 1.196 57.636 56.400 0.068 0.000 0.820 92 E CB 0.306 30.197 29.700 0.318 0.000 0.770 92 E HN -0.715 7.627 8.360 -0.030 0.000 0.462 93 L N -3.148 117.958 121.223 -0.195 0.000 2.109 93 L HA -0.168 4.084 4.340 -0.147 0.000 0.207 93 L C -0.226 176.596 176.870 -0.080 0.000 1.086 93 L CA 1.375 56.090 54.840 -0.209 0.000 0.760 93 L CB 0.384 42.186 42.059 -0.429 0.000 0.910 93 L HN 0.237 8.149 8.230 -0.324 0.124 0.437 94 N N -1.547 117.123 118.700 -0.050 0.000 2.468 94 N HA -0.297 4.449 4.740 0.010 0.000 0.265 94 N C 0.403 175.915 175.510 0.004 0.000 1.199 94 N CA 1.548 54.596 53.050 -0.003 0.000 0.928 94 N CB 0.626 39.119 38.487 0.010 0.000 1.059 94 N HN -0.657 7.570 8.380 -0.071 0.111 0.467 95 G N 5.419 114.227 108.800 0.013 0.000 2.255 95 G HA2 -0.295 3.673 3.960 0.013 0.000 0.239 95 G HA3 -0.295 3.676 3.960 0.017 0.000 0.239 95 G C -0.876 174.031 174.900 0.012 0.000 1.083 95 G CA 0.238 45.346 45.100 0.014 0.000 0.826 95 G HN 0.479 8.780 8.290 0.019 0.000 0.493 96 T N -3.549 111.011 114.554 0.009 0.000 2.901 96 T HA 0.267 4.623 4.350 0.010 0.000 0.293 96 T C -2.134 172.571 174.700 0.009 0.000 1.084 96 T CA -1.663 60.442 62.100 0.008 0.000 1.008 96 T CB 2.483 71.352 68.868 0.002 0.000 1.170 96 T HN -0.267 7.979 8.240 0.011 0.000 0.509 97 Q N 1.311 121.116 119.800 0.008 0.000 2.451 97 Q HA 0.510 4.967 4.340 0.009 -0.111 0.281 97 Q C -1.427 174.575 176.000 0.004 0.000 1.099 97 Q CA -1.391 54.416 55.803 0.007 0.000 0.806 97 Q CB 3.644 32.388 28.738 0.008 0.000 1.419 97 Q HN 0.034 8.309 8.270 0.008 0.000 0.427 98 V N 2.881 122.796 119.914 0.003 0.000 3.602 98 V HA 0.212 4.333 4.120 0.002 0.000 0.285 98 V C 0.339 176.433 176.094 0.001 0.000 1.187 98 V CA -2.217 60.084 62.300 0.001 0.000 0.940 98 V CB 1.016 32.838 31.823 -0.002 0.000 1.250 98 V HN 0.587 8.658 8.190 0.003 0.121 0.455 99 E N -0.337 119.863 120.200 -0.000 0.000 2.273 99 E HA -0.226 4.125 4.350 0.000 0.000 0.198 99 E C 0.125 176.725 176.600 0.000 0.000 1.002 99 E CA 2.272 58.672 56.400 -0.000 0.000 0.828 99 E CB 0.240 29.940 29.700 -0.001 0.000 0.747 99 E HN 0.131 8.491 8.360 -0.001 0.000 0.491 100 S N -3.498 112.201 115.700 -0.000 0.000 3.750 100 S HA 0.011 4.482 4.470 0.002 0.000 0.117 100 S C -2.307 172.294 174.600 0.000 0.000 0.847 100 S CA 0.106 58.307 58.200 0.001 0.000 0.850 100 S CB 0.355 63.555 63.200 -0.000 0.000 1.149 100 S HN -0.469 7.786 8.310 -0.001 0.055 0.694 101 V N 0.412 120.327 119.914 0.000 0.000 3.181 101 V HA 0.292 4.413 4.120 0.002 0.000 0.308 101 V C -2.347 173.750 176.094 0.005 0.000 1.214 101 V CA -0.892 61.407 62.300 -0.001 0.000 1.053 101 V CB 4.106 35.923 31.823 -0.011 0.000 1.069 101 V HN -0.661 7.530 8.190 0.001 0.000 0.441 102 Q N 0.220 120.026 119.800 0.011 0.000 2.337 102 Q HA 0.434 4.784 4.340 0.017 0.000 0.270 102 Q C -1.767 174.250 176.000 0.029 0.000 1.043 102 Q CA -1.295 54.522 55.803 0.023 0.000 0.794 102 Q CB 2.260 31.018 28.738 0.035 0.000 1.281 102 Q HN 0.089 8.365 8.270 0.010 0.000 0.446 103 L N 3.978 125.217 121.223 0.028 0.000 2.352 103 L HA 0.580 5.050 4.340 0.026 -0.115 0.269 103 L C -1.781 175.133 176.870 0.073 0.000 1.034 103 L CA -1.238 53.623 54.840 0.036 0.000 0.806 103 L CB 3.005 45.074 42.059 0.017 0.000 1.244 103 L HN -0.244 7.999 8.230 0.021 0.000 0.447 104 K N 1.768 122.237 120.400 0.114 0.000 2.443 104 K HA 0.350 4.727 4.320 0.094 0.000 0.252 104 K C -2.160 174.519 176.600 0.132 0.000 0.933 104 K CA -0.939 55.428 56.287 0.134 0.000 0.792 104 K CB 2.907 35.523 32.500 0.194 0.000 1.185 104 K HN 0.927 9.140 8.250 0.108 0.102 0.425 105 V N 4.510 124.490 119.914 0.110 0.000 2.435 105 V HA 0.715 5.089 4.120 0.123 -0.180 0.290 105 V C -0.258 175.923 176.094 0.144 0.000 1.030 105 V CA -1.675 60.699 62.300 0.123 0.000 0.881 105 V CB 1.431 33.314 31.823 0.100 0.000 0.983 105 V HN 0.259 8.501 8.190 0.086 0.000 0.445 106 N N 6.398 125.223 118.700 0.208 0.000 2.697 106 N HA 0.342 5.146 4.740 0.107 0.000 0.272 106 N C -2.153 173.457 175.510 0.168 0.000 1.381 106 N CA -1.216 51.938 53.050 0.172 0.000 0.797 106 N CB 4.168 42.755 38.487 0.167 0.000 1.523 106 N HN 0.930 9.326 8.380 0.239 0.128 0.518 107 I N -1.085 119.544 120.570 0.099 0.000 2.404 107 I HA 0.147 4.395 4.170 0.131 0.000 0.293 107 I C -0.063 176.102 176.117 0.079 0.000 0.992 107 I CA -3.251 58.108 61.300 0.098 0.000 1.149 107 I CB -0.005 38.034 38.000 0.063 0.000 1.315 107 I HN 0.199 8.442 8.210 0.055 0.000 0.446 108 A N 7.973 130.868 122.820 0.125 0.000 2.531 108 A HA -0.104 4.276 4.320 0.100 0.000 0.236 108 A C -0.524 177.082 177.584 0.037 0.000 1.062 108 A CA 0.613 52.713 52.037 0.106 0.000 0.760 108 A CB 0.635 19.720 19.000 0.142 0.000 0.995 108 A HN 0.199 8.443 8.150 0.156 0.000 0.501 109 R N 1.949 122.452 120.500 0.005 0.000 2.543 109 R HA 0.064 4.399 4.340 -0.009 0.000 0.277 109 R C 0.934 177.234 176.300 0.001 0.000 1.074 109 R CA -0.156 55.938 56.100 -0.009 0.000 1.076 109 R CB 0.515 30.798 30.300 -0.028 0.000 0.993 109 R HN 0.167 8.435 8.270 -0.004 0.000 0.459 110 K N 2.712 123.112 120.400 0.000 0.000 2.103 110 K HA -0.219 4.105 4.320 0.006 0.000 0.207 110 K C 0.891 177.488 176.600 -0.004 0.000 1.048 110 K CA 1.683 57.971 56.287 0.001 0.000 0.930 110 K CB 0.239 32.740 32.500 0.002 0.000 0.716 110 K HN 0.296 8.545 8.250 -0.001 0.000 0.444 111 Q N 0.414 120.209 119.800 -0.008 0.000 2.332 111 Q HA 0.150 4.484 4.340 -0.010 0.000 0.263 111 Q C -2.224 173.768 176.000 -0.013 0.000 0.979 111 Q CA -2.090 53.707 55.803 -0.011 0.000 0.885 111 Q CB 0.381 29.111 28.738 -0.012 0.000 1.218 111 Q HN -0.281 7.976 8.270 -0.009 0.008 0.405 112 P HA 0.042 4.449 4.420 -0.022 0.000 0.275 112 P C -0.456 176.834 177.300 -0.017 0.000 1.227 112 P CA -0.305 62.784 63.100 -0.019 0.000 0.781 112 P CB 0.657 32.345 31.700 -0.020 0.000 0.906 113 M N 0.000 119.589 119.600 -0.018 0.000 2.572 113 M HA 0.000 4.473 4.480 -0.012 0.000 0.227 113 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 113 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 113 M HN 0.000 8.276 8.290 -0.023 0.000 0.411