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 2vrd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPKFYCDYCD TYLTHDSPSV RKTHCSGRKH KENVKDYYQK WMEEQAQSLI DATA SEQUENCE DKTTAAFQQG K 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 4.526 4.480 0.077 0.000 0.227 1 M C 0.000 176.368 176.300 0.113 0.000 1.140 1 M CA 0.000 55.351 55.300 0.085 0.000 0.988 1 M CB 0.000 32.652 32.600 0.087 0.000 1.302 2 P HA 0.093 4.663 4.420 0.107 -0.086 0.275 2 P C -0.751 176.639 177.300 0.149 0.000 1.266 2 P CA -0.672 62.492 63.100 0.107 0.000 0.793 2 P CB 0.657 32.399 31.700 0.070 0.000 1.074 3 K N -3.228 117.255 120.400 0.138 0.000 7.484 3 K HA -0.464 3.917 4.320 0.101 0.000 0.590 3 K C -1.587 175.235 176.600 0.370 0.000 2.588 3 K CA 0.892 57.276 56.287 0.161 0.000 2.018 3 K CB 0.102 32.600 32.500 -0.002 0.000 2.133 3 K HN 0.051 8.555 8.250 0.116 -0.184 0.239 4 F N 2.097 122.166 119.950 0.198 0.000 2.523 4 F HA 0.206 4.848 4.527 0.192 0.000 0.329 4 F C -2.290 173.675 175.800 0.274 0.000 1.061 4 F CA -1.526 56.590 58.000 0.194 0.000 0.967 4 F CB 3.717 42.763 39.000 0.076 0.000 1.218 4 F HN -0.433 8.085 8.300 0.363 0.000 0.480 5 Y N 3.869 123.544 120.300 -1.040 0.000 2.492 5 Y HA 0.095 4.418 4.550 -0.378 0.000 0.346 5 Y C -2.011 173.346 175.900 -0.905 0.000 0.997 5 Y CA -0.976 56.687 58.100 -0.729 0.000 1.025 5 Y CB 2.961 41.021 38.460 -0.666 0.000 1.263 5 Y HN -0.213 7.104 8.280 -1.605 0.000 0.454 6 C N 10.363 129.248 119.300 -0.692 0.000 2.250 6 C HA 0.356 4.710 4.460 -0.178 0.000 0.319 6 C C 0.240 175.137 174.990 -0.155 0.000 1.124 6 C CA -2.846 56.003 59.018 -0.282 0.000 1.527 6 C CB -0.603 27.014 27.740 -0.205 0.000 2.001 6 C HN 0.418 8.015 8.230 -1.055 0.000 0.435 7 D N 8.446 128.789 120.400 -0.094 0.000 2.158 7 D HA -0.349 4.345 4.640 0.091 0.000 0.197 7 D C 1.044 176.848 176.300 -0.826 0.000 0.995 7 D CA 3.010 56.807 54.000 -0.339 0.000 0.846 7 D CB -0.598 39.837 40.800 -0.608 0.000 0.941 7 D HN 0.624 8.947 8.370 -0.079 0.000 0.456 8 Y N -1.546 118.426 120.300 -0.546 0.000 2.274 8 Y HA -0.181 3.874 4.550 -0.824 0.000 0.290 8 Y C 1.176 176.987 175.900 -0.150 0.000 1.145 8 Y CA 2.380 60.200 58.100 -0.467 0.000 1.203 8 Y CB -0.231 38.098 38.460 -0.218 0.000 0.984 8 Y HN -0.302 7.737 8.280 -0.376 0.015 0.533 9 C N -4.440 114.900 119.300 0.067 0.000 2.906 9 C HA 0.083 4.600 4.460 0.094 0.000 0.274 9 C C -0.711 174.286 174.990 0.013 0.000 1.257 9 C CA -0.502 58.564 59.018 0.080 0.000 1.695 9 C CB -0.235 27.613 27.740 0.181 0.000 1.958 9 C HN -0.464 7.674 8.230 0.056 0.125 0.619 10 D N -2.248 118.145 120.400 -0.011 0.000 2.751 10 D HA -0.342 4.414 4.640 0.194 0.000 0.233 10 D C -0.723 175.496 176.300 -0.135 0.000 1.149 10 D CA 1.717 55.744 54.000 0.045 0.000 0.682 10 D CB -1.777 39.098 40.800 0.126 0.000 1.068 10 D HN -0.024 8.157 8.370 -0.034 0.169 0.429 11 T N -2.633 111.627 114.554 -0.489 0.000 2.888 11 T HA 0.198 4.427 4.350 -0.201 0.000 0.288 11 T C -2.167 172.023 174.700 -0.850 0.000 1.063 11 T CA -2.318 59.528 62.100 -0.424 0.000 1.010 11 T CB 2.392 71.148 68.868 -0.186 0.000 1.214 11 T HN -0.843 7.000 8.240 -0.645 0.010 0.533 12 Y N 2.764 122.786 120.300 -0.463 0.000 2.376 12 Y HA 0.188 4.439 4.550 -0.499 0.000 0.326 12 Y C -0.995 174.796 175.900 -0.181 0.000 0.970 12 Y CA -2.393 55.519 58.100 -0.314 0.000 1.248 12 Y CB 0.679 39.130 38.460 -0.015 0.000 1.117 12 Y HN 0.067 8.320 8.280 -0.046 0.000 0.476 13 L N 6.837 128.139 121.223 0.131 0.000 2.473 13 L HA 0.037 4.373 4.340 -0.007 0.000 0.268 13 L C 0.767 177.610 176.870 -0.045 0.000 1.215 13 L CA 1.080 55.949 54.840 0.049 0.000 0.823 13 L CB 0.475 42.626 42.059 0.154 0.000 1.099 13 L HN 0.354 8.562 8.230 0.091 0.077 0.483 14 T N -1.220 113.225 114.554 -0.182 0.000 3.034 14 T HA 0.022 4.178 4.350 -0.324 0.000 0.248 14 T C -0.457 174.028 174.700 -0.359 0.000 1.040 14 T CA 1.524 63.398 62.100 -0.375 0.000 1.107 14 T CB 0.570 69.100 68.868 -0.563 0.000 0.932 14 T HN 0.153 8.292 8.240 -0.168 0.000 0.474 15 H N 2.417 121.506 119.070 0.032 0.000 2.691 15 H HA 0.253 4.821 4.556 0.020 0.000 0.281 15 H C -1.007 174.348 175.328 0.044 0.000 1.121 15 H CA -2.612 53.452 56.048 0.027 0.000 1.254 15 H CB -0.284 29.484 29.762 0.010 0.000 1.390 15 H HN -0.306 7.883 8.280 -0.152 0.000 0.491 16 D N 2.680 123.183 120.400 0.171 0.000 2.608 16 D HA -0.073 4.613 4.640 0.078 0.000 0.224 16 D C -0.605 175.706 176.300 0.018 0.000 1.123 16 D CA -0.447 53.620 54.000 0.112 0.000 1.030 16 D CB -1.833 39.091 40.800 0.207 0.000 1.093 16 D HN 0.279 8.752 8.370 0.171 0.000 0.497 17 S N 1.331 117.024 115.700 -0.013 0.000 2.766 17 S HA 0.564 5.018 4.470 -0.026 0.000 0.307 17 S C -0.260 174.286 174.600 -0.092 0.000 1.121 17 S CA -2.709 55.469 58.200 -0.037 0.000 0.980 17 S CB 1.788 64.976 63.200 -0.019 0.000 1.159 17 S HN -0.414 7.854 8.310 0.005 0.045 0.546 18 P HA 0.005 4.358 4.420 -0.112 0.000 0.220 18 P C 1.322 178.570 177.300 -0.088 0.000 1.152 18 P CA 2.155 65.203 63.100 -0.087 0.000 0.812 18 P CB 0.312 31.978 31.700 -0.057 0.000 0.792 19 S N -1.417 114.243 115.700 -0.066 0.000 2.404 19 S HA -0.180 4.254 4.470 -0.061 0.000 0.223 19 S C 1.711 176.281 174.600 -0.051 0.000 1.040 19 S CA 2.154 60.320 58.200 -0.056 0.000 0.957 19 S CB 0.077 63.252 63.200 -0.042 0.000 0.826 19 S HN -0.669 7.607 8.310 -0.056 0.000 0.491 20 V N 2.701 122.594 119.914 -0.036 0.000 2.255 20 V HA -0.494 3.640 4.120 0.024 0.000 0.247 20 V C 1.550 177.624 176.094 -0.033 0.000 1.051 20 V CA 3.840 66.141 62.300 0.002 0.000 1.018 20 V CB -0.601 31.255 31.823 0.055 0.000 0.641 20 V HN -0.148 8.020 8.190 -0.035 0.000 0.445 21 R N -1.600 118.813 120.500 -0.145 0.000 2.080 21 R HA -0.460 3.738 4.340 -0.237 0.000 0.236 21 R C 2.438 178.643 176.300 -0.157 0.000 1.137 21 R CA 4.069 60.005 56.100 -0.273 0.000 0.943 21 R CB -0.397 29.561 30.300 -0.569 0.000 0.846 21 R HN -0.574 7.598 8.270 -0.163 0.000 0.431 22 K N -1.844 118.464 120.400 -0.154 0.000 2.057 22 K HA -0.204 4.015 4.320 -0.168 0.000 0.207 22 K C 1.991 178.533 176.600 -0.096 0.000 1.049 22 K CA 2.331 58.538 56.287 -0.133 0.000 0.931 22 K CB -0.458 31.974 32.500 -0.112 0.000 0.714 22 K HN -0.647 7.508 8.250 -0.158 0.000 0.440 23 T N 0.109 114.628 114.554 -0.059 0.000 2.699 23 T HA -0.312 4.006 4.350 -0.054 0.000 0.268 23 T C 1.559 176.234 174.700 -0.042 0.000 1.036 23 T CA 4.093 66.169 62.100 -0.040 0.000 1.147 23 T CB -0.054 68.809 68.868 -0.009 0.000 0.862 23 T HN 0.245 8.266 8.240 -0.057 0.184 0.446 24 H N 2.609 121.622 119.070 -0.096 0.000 2.387 24 H HA -0.179 4.343 4.556 -0.056 0.000 0.299 24 H C 1.118 176.305 175.328 -0.235 0.000 1.090 24 H CA 2.990 58.977 56.048 -0.101 0.000 1.332 24 H CB 0.256 29.993 29.762 -0.042 0.000 1.386 24 H HN 0.109 8.358 8.280 0.089 0.084 0.516 25 C N -0.808 118.350 119.300 -0.237 0.000 2.285 25 C HA 0.145 4.160 4.460 -0.742 0.000 0.361 25 C C -0.452 174.386 174.990 -0.254 0.000 1.361 25 C CA -0.503 58.264 59.018 -0.419 0.000 1.775 25 C CB -0.274 27.250 27.740 -0.359 0.000 2.409 25 C HN -0.560 7.488 8.230 -0.112 0.114 0.572 26 S N 1.456 117.037 115.700 -0.200 0.000 2.581 26 S HA 0.111 4.514 4.470 -0.111 0.000 0.245 26 S C -1.147 173.395 174.600 -0.096 0.000 1.115 26 S CA 0.191 58.318 58.200 -0.122 0.000 1.093 26 S CB 0.249 63.392 63.200 -0.095 0.000 0.853 26 S HN -0.688 7.410 8.310 -0.226 0.076 0.479 27 G N -0.385 108.359 108.800 -0.094 0.000 2.732 27 G HA2 0.290 4.220 3.960 -0.050 0.000 0.295 27 G HA3 0.290 4.225 3.960 -0.043 0.000 0.295 27 G C -0.452 174.441 174.900 -0.011 0.000 1.456 27 G CA -0.299 44.773 45.100 -0.048 0.000 1.050 27 G HN -0.385 7.770 8.290 -0.124 0.061 0.525 28 R N 4.199 124.695 120.500 -0.008 0.000 2.170 28 R HA -0.405 3.939 4.340 0.007 0.000 0.242 28 R C 1.510 177.821 176.300 0.019 0.000 1.145 28 R CA 2.396 58.499 56.100 0.005 0.000 0.984 28 R CB 0.126 30.425 30.300 -0.000 0.000 0.869 28 R HN 0.510 8.770 8.270 -0.015 0.000 0.455 29 K N -0.558 119.851 120.400 0.015 0.000 2.147 29 K HA -0.294 4.029 4.320 0.005 0.000 0.205 29 K C 1.526 178.140 176.600 0.022 0.000 1.049 29 K CA 2.692 58.986 56.287 0.012 0.000 0.936 29 K CB -0.677 31.825 32.500 0.003 0.000 0.722 29 K HN 0.174 8.400 8.250 0.006 0.028 0.446 30 H N 0.201 119.233 119.070 -0.063 0.000 2.394 30 H HA -0.383 4.138 4.556 -0.058 0.000 0.297 30 H C 1.670 176.968 175.328 -0.050 0.000 1.113 30 H CA 4.011 60.018 56.048 -0.069 0.000 1.277 30 H CB 0.229 29.926 29.762 -0.108 0.000 1.370 30 H HN -0.208 8.023 8.280 0.118 0.120 0.506 31 K N -1.246 119.160 120.400 0.009 0.000 1.985 31 K HA -0.411 3.882 4.320 -0.045 0.000 0.210 31 K C 2.106 178.694 176.600 -0.020 0.000 1.047 31 K CA 3.821 60.097 56.287 -0.019 0.000 0.932 31 K CB -0.176 32.334 32.500 0.016 0.000 0.716 31 K HN -0.579 7.693 8.250 0.059 0.014 0.439 32 E N -1.912 118.282 120.200 -0.009 0.000 2.118 32 E HA -0.362 3.997 4.350 0.015 0.000 0.195 32 E C 2.676 179.257 176.600 -0.031 0.000 0.992 32 E CA 2.897 59.294 56.400 -0.006 0.000 0.804 32 E CB -0.138 29.559 29.700 -0.005 0.000 0.741 32 E HN -0.356 8.002 8.360 -0.003 0.000 0.458 33 N N -0.204 118.456 118.700 -0.067 0.000 2.149 33 N HA -0.276 4.437 4.740 -0.044 0.000 0.188 33 N C 2.670 178.150 175.510 -0.049 0.000 1.019 33 N CA 2.931 55.933 53.050 -0.080 0.000 0.857 33 N CB -0.427 37.971 38.487 -0.149 0.000 0.997 33 N HN 0.255 8.519 8.380 -0.072 0.073 0.426 34 V N 0.163 120.039 119.914 -0.063 0.000 2.392 34 V HA -0.439 3.842 4.120 0.268 0.000 0.249 34 V C 1.144 177.361 176.094 0.205 0.000 1.059 34 V CA 3.181 65.579 62.300 0.163 0.000 1.051 34 V CB -0.875 30.997 31.823 0.081 0.000 0.658 34 V HN -0.114 7.880 8.190 -0.147 0.108 0.455 35 K N -1.997 118.396 120.400 -0.010 0.000 2.074 35 K HA -0.420 3.120 4.320 -1.301 0.000 0.209 35 K C 0.902 177.255 176.600 -0.412 0.000 1.048 35 K CA 3.527 59.527 56.287 -0.478 0.000 0.926 35 K CB -0.392 31.975 32.500 -0.223 0.000 0.713 35 K HN -0.414 7.738 8.250 0.027 0.114 0.444 36 D N -3.959 116.360 120.400 -0.136 0.000 2.221 36 D HA -0.208 4.371 4.640 -0.101 0.000 0.204 36 D C 2.487 178.782 176.300 -0.008 0.000 0.982 36 D CA 2.815 56.774 54.000 -0.067 0.000 0.857 36 D CB 0.224 41.021 40.800 -0.004 0.000 0.934 36 D HN -0.551 7.768 8.370 -0.076 0.005 0.475 37 Y N 1.467 121.740 120.300 -0.045 0.000 2.153 37 Y HA -0.293 4.259 4.550 0.003 0.000 0.289 37 Y C 0.724 176.652 175.900 0.047 0.000 1.127 37 Y CA 2.969 61.084 58.100 0.027 0.000 1.131 37 Y CB 1.029 39.565 38.460 0.126 0.000 0.995 37 Y HN -0.475 7.785 8.280 0.209 0.146 0.505 38 Y N -7.039 113.308 120.300 0.079 0.000 2.718 38 Y HA 0.207 4.685 4.550 -0.119 0.000 0.322 38 Y C -0.568 175.400 175.900 0.113 0.000 1.122 38 Y CA -2.699 55.425 58.100 0.039 0.000 1.348 38 Y CB -1.748 36.810 38.460 0.163 0.000 1.174 38 Y HN -0.779 7.610 8.280 0.181 0.000 0.523 39 Q N 1.084 120.768 119.800 -0.193 0.000 2.137 39 Q HA -0.148 4.073 4.340 -0.198 0.000 0.198 39 Q C 0.547 176.548 176.000 0.002 0.000 0.960 39 Q CA 2.274 57.990 55.803 -0.145 0.000 0.847 39 Q CB 0.469 29.116 28.738 -0.151 0.000 0.915 39 Q HN -0.570 7.511 8.270 -0.180 0.081 0.448 40 K N -2.038 118.375 120.400 0.022 0.000 2.618 40 K HA 0.177 4.524 4.320 0.045 0.000 0.207 40 K C 0.103 176.782 176.600 0.131 0.000 1.058 40 K CA -0.805 55.513 56.287 0.051 0.000 1.086 40 K CB 0.047 32.554 32.500 0.012 0.000 0.827 40 K HN 0.084 8.325 8.250 -0.014 0.000 0.481 41 W N -0.789 120.486 121.300 -0.041 0.000 2.338 41 W HA -0.319 4.288 4.660 -0.088 0.000 0.304 41 W C -0.097 176.409 176.519 -0.022 0.000 1.212 41 W CA 2.013 59.333 57.345 -0.042 0.000 1.264 41 W CB 0.175 29.639 29.460 0.006 0.000 1.142 41 W HN -0.044 8.259 8.180 0.307 0.061 0.512 42 M N -7.914 111.669 119.600 -0.028 0.000 4.307 42 M HA 0.013 4.410 4.480 -0.139 0.000 0.538 42 M C -1.125 175.120 176.300 -0.091 0.000 1.979 42 M CA -0.553 54.638 55.300 -0.182 0.000 0.596 42 M CB 1.195 33.514 32.600 -0.467 0.000 1.471 42 M HN -1.110 7.229 8.290 0.081 0.000 0.585 43 E N -0.197 119.990 120.200 -0.022 0.000 2.440 43 E HA -0.312 4.039 4.350 0.002 0.000 0.246 43 E C -1.515 175.076 176.600 -0.014 0.000 1.165 43 E CA 1.492 57.884 56.400 -0.014 0.000 0.726 43 E CB -0.864 28.820 29.700 -0.026 0.000 1.271 43 E HN 0.196 8.562 8.360 0.010 0.000 0.397 44 E N -2.234 117.968 120.200 0.003 0.000 2.415 44 E HA 0.190 4.543 4.350 0.005 0.000 0.255 44 E C -1.899 174.743 176.600 0.071 0.000 0.936 44 E CA -0.574 55.833 56.400 0.011 0.000 0.876 44 E CB 2.525 32.202 29.700 -0.038 0.000 1.696 44 E HN -0.348 8.018 8.360 0.025 0.009 0.435 45 Q N 0.547 120.396 119.800 0.082 0.000 2.333 45 Q HA 0.152 4.607 4.340 0.192 0.000 0.268 45 Q C -1.341 174.767 176.000 0.179 0.000 1.007 45 Q CA -0.484 55.407 55.803 0.148 0.000 0.810 45 Q CB 1.013 29.812 28.738 0.102 0.000 1.264 45 Q HN 0.260 8.559 8.270 0.048 0.000 0.452 46 A N 5.130 128.133 122.820 0.306 0.000 2.978 46 A HA 0.286 4.678 4.320 0.120 0.000 0.341 46 A C -1.624 175.970 177.584 0.016 0.000 1.105 46 A CA 0.015 52.160 52.037 0.179 0.000 0.819 46 A CB 0.506 19.671 19.000 0.275 0.000 1.080 46 A HN 0.557 9.000 8.150 0.488 0.000 0.476 47 Q N 2.202 122.051 119.800 0.081 0.000 2.268 47 Q HA 0.158 4.469 4.340 -0.048 0.000 0.289 47 Q C 0.130 176.133 176.000 0.005 0.000 0.893 47 Q CA 0.266 56.099 55.803 0.049 0.000 1.057 47 Q CB 0.077 28.912 28.738 0.161 0.000 1.173 47 Q HN 0.395 8.730 8.270 0.108 0.000 0.449 48 S N -0.880 114.806 115.700 -0.023 0.000 2.748 48 S HA 0.103 4.580 4.470 0.012 0.000 0.241 48 S C 1.220 175.813 174.600 -0.011 0.000 1.064 48 S CA 0.515 58.716 58.200 0.001 0.000 0.892 48 S CB 0.077 63.287 63.200 0.018 0.000 0.810 48 S HN -0.243 7.969 8.310 -0.045 0.071 0.555 49 L N -1.265 119.948 121.223 -0.018 0.000 2.261 49 L HA -0.162 4.186 4.340 0.013 0.000 0.216 49 L C 1.315 178.178 176.870 -0.011 0.000 1.114 49 L CA 2.541 57.378 54.840 -0.004 0.000 0.777 49 L CB -0.574 41.495 42.059 0.016 0.000 0.910 49 L HN -0.101 8.120 8.230 -0.015 0.000 0.440 50 I N -0.253 120.279 120.570 -0.063 0.000 2.163 50 I HA -0.428 3.766 4.170 0.040 0.000 0.240 50 I C 1.981 178.109 176.117 0.019 0.000 1.081 50 I CA 2.111 63.400 61.300 -0.019 0.000 1.353 50 I CB -1.438 36.520 38.000 -0.069 0.000 1.054 50 I HN -0.306 7.790 8.210 -0.127 0.037 0.407 51 D N 0.872 121.281 120.400 0.016 0.000 2.149 51 D HA -0.252 4.408 4.640 0.034 0.000 0.198 51 D C 2.689 179.012 176.300 0.038 0.000 0.990 51 D CA 4.217 58.235 54.000 0.030 0.000 0.839 51 D CB -0.280 40.536 40.800 0.026 0.000 0.948 51 D HN -0.327 8.045 8.370 0.003 0.000 0.460 52 K N -2.202 118.217 120.400 0.031 0.000 2.097 52 K HA -0.228 4.109 4.320 0.028 0.000 0.206 52 K C 2.422 179.047 176.600 0.040 0.000 1.049 52 K CA 3.178 59.483 56.287 0.030 0.000 0.933 52 K CB -0.058 32.453 32.500 0.018 0.000 0.717 52 K HN -0.658 7.597 8.250 0.023 0.008 0.442 53 T N -0.643 113.948 114.554 0.062 0.000 3.010 53 T HA -0.010 4.346 4.350 0.010 0.000 0.252 53 T C 1.366 176.210 174.700 0.240 0.000 1.047 53 T CA 2.975 65.132 62.100 0.096 0.000 1.140 53 T CB 0.081 69.029 68.868 0.133 0.000 0.885 53 T HN -0.664 7.508 8.240 0.060 0.104 0.464 54 T N 1.851 116.503 114.554 0.164 0.000 2.821 54 T HA -0.244 4.215 4.350 0.182 0.000 0.267 54 T C 1.596 176.374 174.700 0.130 0.000 1.046 54 T CA 2.954 65.136 62.100 0.137 0.000 1.139 54 T CB -0.442 68.446 68.868 0.034 0.000 0.871 54 T HN 0.469 8.652 8.240 0.102 0.118 0.454 55 A N 0.038 122.919 122.820 0.101 0.000 1.924 55 A HA 0.087 4.448 4.320 0.069 0.000 0.211 55 A C -0.169 177.474 177.584 0.099 0.000 1.198 55 A CA 1.530 53.615 52.037 0.080 0.000 0.657 55 A CB 0.510 19.541 19.000 0.051 0.000 0.852 55 A HN 0.046 8.138 8.150 0.087 0.110 0.454 56 A N -3.088 119.787 122.820 0.092 0.000 3.258 56 A HA 0.137 4.499 4.320 0.069 0.000 0.275 56 A C -0.853 176.782 177.584 0.086 0.000 1.452 56 A CA -0.902 51.178 52.037 0.071 0.000 1.120 56 A CB -1.798 17.220 19.000 0.029 0.000 1.107 56 A HN -0.401 7.697 8.150 0.082 0.101 0.651 57 F N 0.729 120.692 119.950 0.021 0.000 2.222 57 F HA -0.113 4.439 4.527 0.042 0.000 0.285 57 F C 0.607 176.421 175.800 0.024 0.000 1.068 57 F CA 2.462 60.481 58.000 0.031 0.000 1.265 57 F CB 1.303 40.322 39.000 0.032 0.000 1.087 57 F HN -0.477 7.916 8.300 0.276 0.072 0.511 58 Q N -2.024 117.981 119.800 0.341 0.000 2.299 58 Q HA -0.020 4.408 4.340 0.148 0.000 0.170 58 Q C -0.821 175.244 176.000 0.109 0.000 0.664 58 Q CA 0.731 56.655 55.803 0.202 0.000 0.895 58 Q CB 0.380 29.267 28.738 0.248 0.000 1.203 58 Q HN 0.026 8.485 8.270 0.316 0.000 0.382 59 Q N 0.762 120.616 119.800 0.089 0.000 2.943 59 Q HA 0.172 4.538 4.340 0.043 0.000 0.327 59 Q C -1.098 174.926 176.000 0.039 0.000 0.937 59 Q CA -0.020 55.812 55.803 0.047 0.000 0.914 59 Q CB -0.309 28.444 28.738 0.025 0.000 1.339 59 Q HN -0.015 8.315 8.270 0.100 0.000 0.417 60 G N 0.651 109.481 108.800 0.051 0.000 4.943 60 G HA2 0.106 4.249 3.960 0.052 0.000 0.315 60 G HA3 0.106 4.081 3.960 0.027 0.000 0.315 60 G C -0.430 174.489 174.900 0.032 0.000 1.437 60 G CA -0.155 44.969 45.100 0.040 0.000 1.027 60 G HN 0.012 8.339 8.290 0.061 0.000 0.567 61 K N 0.000 120.414 120.400 0.024 0.000 2.780 61 K HA 0.000 4.330 4.320 0.016 0.000 0.191 61 K CA 0.000 56.299 56.287 0.019 0.000 0.838 61 K CB 0.000 32.510 32.500 0.017 0.000 1.064 61 K HN 0.000 8.263 8.250 0.021 0.000 0.543