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 2kdb_1_A DATA FIRST_RESID 1 DATA SEQUENCE PVTLIIKAPN QKYSDQTISC FLNWTVGKLK THLSNVYPSK PLTKDQRLVY DATA SEQUENCE SGRLLPDHLQ LKDILRKQDE YHMVHLV 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 P HA 0.000 3.812 4.420 -1.013 0.000 0.000 1 P C 0.000 177.089 177.300 -0.351 0.000 0.000 1 P CA 0.000 62.701 63.100 -0.665 0.000 0.000 1 P CB 0.000 31.224 31.700 -0.793 0.000 0.000 2 V N 0.336 120.047 119.914 -0.337 0.000 2.498 2 V HA 0.046 4.113 4.120 -0.089 0.000 0.279 2 V C 0.364 176.432 176.094 -0.045 0.000 1.048 2 V CA 0.075 62.301 62.300 -0.123 0.000 0.967 2 V CB 0.973 32.764 31.823 -0.053 0.000 0.988 2 V HN 0.308 8.190 8.190 -0.512 0.000 0.473 3 T N 10.509 125.067 114.554 0.006 0.000 2.848 3 T HA -0.052 4.319 4.350 0.035 0.000 0.283 3 T C -1.844 172.916 174.700 0.101 0.000 0.919 3 T CA 1.312 63.441 62.100 0.049 0.000 1.071 3 T CB -0.637 68.266 68.868 0.058 0.000 0.912 3 T HN 0.188 8.429 8.240 0.002 0.000 0.570 4 L N 8.882 130.169 121.223 0.106 0.000 2.287 4 L HA 0.410 4.968 4.340 0.176 -0.112 0.280 4 L C -1.812 175.132 176.870 0.123 0.000 1.055 4 L CA -1.367 53.552 54.840 0.133 0.000 0.863 4 L CB 1.214 43.340 42.059 0.111 0.000 1.245 4 L HN 0.277 8.455 8.230 0.085 0.103 0.432 5 I N 8.501 129.158 120.570 0.145 0.000 2.311 5 I HA 0.056 4.503 4.170 0.106 -0.212 0.297 5 I C -0.909 175.268 176.117 0.099 0.000 1.131 5 I CA -0.184 61.191 61.300 0.126 0.000 1.289 5 I CB -0.780 37.313 38.000 0.154 0.000 1.446 5 I HN 0.739 9.057 8.210 0.180 0.000 0.524 6 I N 9.132 129.744 120.570 0.069 0.000 2.294 6 I HA 0.215 4.562 4.170 0.008 -0.172 0.295 6 I C -0.249 175.870 176.117 0.003 0.000 1.098 6 I CA -2.300 59.007 61.300 0.011 0.000 1.277 6 I CB -2.035 35.936 38.000 -0.048 0.000 1.434 6 I HN 0.683 8.942 8.210 0.082 0.000 0.498 7 K N 7.853 128.207 120.400 -0.078 0.000 2.156 7 K HA 0.384 4.694 4.320 -0.017 0.000 0.271 7 K C -0.783 175.745 176.600 -0.121 0.000 0.995 7 K CA -1.342 54.859 56.287 -0.142 0.000 0.890 7 K CB 1.630 33.881 32.500 -0.415 0.000 1.073 7 K HN 0.548 8.741 8.250 -0.095 0.000 0.454 8 A N 4.905 127.745 122.820 0.032 0.000 2.406 8 A HA 0.159 4.528 4.320 0.082 0.000 0.243 8 A C -0.111 177.510 177.584 0.062 0.000 1.082 8 A CA -1.491 50.615 52.037 0.115 0.000 0.786 8 A CB -1.622 17.566 19.000 0.312 0.000 1.029 8 A HN 0.114 8.320 8.150 0.093 0.000 0.495 9 P HA -0.282 4.331 4.420 0.119 -0.122 0.216 9 P C 0.243 177.610 177.300 0.112 0.000 1.167 9 P CA 2.562 65.724 63.100 0.104 0.000 0.914 9 P CB 0.240 31.993 31.700 0.088 0.000 0.793 10 N N -6.233 112.522 118.700 0.091 0.000 2.251 10 N HA 0.049 4.837 4.740 0.080 0.000 0.217 10 N C -0.991 174.557 175.510 0.063 0.000 1.124 10 N CA -0.540 52.554 53.050 0.073 0.000 0.843 10 N CB -0.181 38.336 38.487 0.050 0.000 1.024 10 N HN -0.063 8.374 8.380 0.095 0.000 0.501 11 Q N -1.814 118.026 119.800 0.068 0.000 2.468 11 Q HA -0.364 4.144 4.340 0.051 -0.137 0.289 11 Q C -0.675 175.351 176.000 0.043 0.000 1.299 11 Q CA 0.576 56.410 55.803 0.051 0.000 0.838 11 Q CB -1.030 27.732 28.738 0.039 0.000 1.195 11 Q HN -0.314 7.794 8.270 0.076 0.207 0.456 12 K N -1.587 118.846 120.400 0.054 0.000 2.032 12 K HA -0.213 4.058 4.320 -0.081 0.000 0.209 12 K C 0.121 176.604 176.600 -0.195 0.000 1.048 12 K CA 1.388 57.640 56.287 -0.058 0.000 0.927 12 K CB -0.004 32.483 32.500 -0.023 0.000 0.712 12 K HN -0.146 8.147 8.250 0.098 0.016 0.441 13 Y N -3.048 117.280 120.300 0.046 0.000 2.376 13 Y HA 0.109 4.655 4.550 -0.007 0.000 0.325 13 Y C -0.615 175.307 175.900 0.036 0.000 1.199 13 Y CA -1.526 56.590 58.100 0.026 0.000 1.206 13 Y CB 1.269 39.741 38.460 0.020 0.000 1.229 13 Y HN -0.092 8.403 8.280 0.358 0.000 0.480 14 S N 0.603 116.397 115.700 0.157 0.000 2.634 14 S HA -0.119 4.392 4.470 0.067 0.000 0.254 14 S C -0.673 173.990 174.600 0.105 0.000 1.299 14 S CA 0.028 58.284 58.200 0.094 0.000 0.974 14 S CB 0.616 63.852 63.200 0.061 0.000 1.001 14 S HN 0.048 8.448 8.310 0.151 0.000 0.584 15 D N -2.184 118.255 120.400 0.066 0.000 2.368 15 D HA -0.299 4.370 4.640 0.049 0.000 0.268 15 D C -1.186 175.162 176.300 0.080 0.000 1.298 15 D CA 0.334 54.370 54.000 0.061 0.000 0.938 15 D CB -0.795 40.034 40.800 0.048 0.000 1.101 15 D HN 0.030 8.431 8.370 0.051 0.000 0.509 16 Q N 4.147 124.012 119.800 0.108 0.000 2.377 16 Q HA 0.163 4.560 4.340 0.096 0.000 0.249 16 Q C -0.676 175.383 176.000 0.097 0.000 1.005 16 Q CA -1.636 54.239 55.803 0.119 0.000 0.912 16 Q CB 0.481 29.345 28.738 0.211 0.000 1.223 16 Q HN -0.133 8.098 8.270 0.112 0.106 0.459 17 T N 4.719 119.319 114.554 0.076 0.000 2.987 17 T HA 0.010 4.409 4.350 0.081 0.000 0.288 17 T C -0.823 173.923 174.700 0.076 0.000 0.981 17 T CA -0.630 61.512 62.100 0.070 0.000 1.031 17 T CB -0.293 68.602 68.868 0.046 0.000 0.976 17 T HN 0.275 8.553 8.240 0.064 0.000 0.612 18 I N 8.855 129.483 120.570 0.096 0.000 2.294 18 I HA 0.103 4.344 4.170 0.119 0.000 0.295 18 I C -0.400 175.781 176.117 0.107 0.000 1.098 18 I CA -2.003 59.369 61.300 0.120 0.000 1.277 18 I CB -1.640 36.451 38.000 0.151 0.000 1.434 18 I HN 0.139 8.317 8.210 0.099 0.091 0.498 19 S N 9.141 124.893 115.700 0.087 0.000 2.503 19 S HA 0.154 4.808 4.470 -0.010 -0.189 0.317 19 S C -0.122 174.508 174.600 0.050 0.000 1.162 19 S CA -0.025 58.193 58.200 0.030 0.000 1.124 19 S CB -1.213 61.996 63.200 0.014 0.000 1.207 19 S HN 0.267 8.632 8.310 0.092 0.000 0.538 20 C N 2.448 121.748 119.300 -0.001 0.000 3.236 20 C HA 0.401 4.975 4.460 0.191 0.000 0.312 20 C C -1.861 173.040 174.990 -0.148 0.000 1.374 20 C CA -2.502 56.572 59.018 0.093 0.000 1.455 20 C CB 2.797 30.695 27.740 0.264 0.000 1.834 20 C HN 0.427 8.633 8.230 -0.040 0.000 0.460 21 F N -0.639 119.240 119.950 -0.119 0.000 2.399 21 F HA 0.170 4.577 4.527 -0.199 0.000 0.334 21 F C 0.741 176.374 175.800 -0.279 0.000 1.097 21 F CA -0.403 57.389 58.000 -0.347 0.000 1.076 21 F CB 0.819 39.391 39.000 -0.713 0.000 1.162 21 F HN 0.154 8.601 8.300 0.243 0.000 0.495 22 L N 2.584 123.778 121.223 -0.048 0.000 2.551 22 L HA -0.287 4.034 4.340 -0.033 0.000 0.228 22 L C 1.519 178.331 176.870 -0.097 0.000 1.153 22 L CA 1.279 56.084 54.840 -0.058 0.000 0.851 22 L CB -0.539 41.481 42.059 -0.066 0.000 0.959 22 L HN 0.399 8.607 8.230 -0.036 0.000 0.451 23 N N -0.431 118.142 118.700 -0.212 0.000 2.061 23 N HA -0.291 4.332 4.740 -0.194 0.000 0.193 23 N C 0.016 175.396 175.510 -0.216 0.000 1.030 23 N CA 2.314 55.176 53.050 -0.313 0.000 0.856 23 N CB -0.064 38.070 38.487 -0.589 0.000 1.023 23 N HN -0.097 8.095 8.380 -0.199 0.069 0.424 24 W N -2.685 118.614 121.300 -0.002 0.000 2.086 24 W HA 0.114 4.760 4.660 -0.023 0.000 0.355 24 W C 0.393 176.893 176.519 -0.031 0.000 1.313 24 W CA -1.165 56.168 57.345 -0.021 0.000 1.358 24 W CB -0.117 29.326 29.460 -0.028 0.000 1.166 24 W HN -0.686 7.259 8.180 -0.392 0.000 0.630 25 T N -5.600 109.087 114.554 0.222 0.000 2.788 25 T HA 0.094 4.573 4.350 0.050 -0.099 0.280 25 T C 1.344 176.091 174.700 0.077 0.000 0.984 25 T CA -1.361 60.796 62.100 0.094 0.000 0.972 25 T CB 1.770 70.674 68.868 0.060 0.000 1.039 25 T HN -0.201 8.196 8.240 0.262 0.000 0.530 26 V N 0.465 120.385 119.914 0.010 0.000 2.469 26 V HA -0.379 3.745 4.120 0.008 0.000 0.251 26 V C 1.707 177.803 176.094 0.004 0.000 1.064 26 V CA 4.667 66.964 62.300 -0.004 0.000 1.066 26 V CB -0.699 31.098 31.823 -0.043 0.000 0.667 26 V HN -0.058 8.118 8.190 -0.024 0.000 0.461 27 G N -1.639 107.165 108.800 0.006 0.000 2.433 27 G HA2 -0.346 3.612 3.960 -0.004 0.000 0.216 27 G HA3 -0.346 3.619 3.960 0.009 0.000 0.216 27 G C 1.068 175.958 174.900 -0.016 0.000 1.186 27 G CA 2.123 47.224 45.100 0.001 0.000 0.779 27 G HN -0.561 7.717 8.290 0.008 0.017 0.543 28 K N 1.757 122.147 120.400 -0.017 0.000 2.097 28 K HA -0.177 4.072 4.320 -0.118 0.000 0.205 28 K C 2.283 178.786 176.600 -0.161 0.000 1.050 28 K CA 2.466 58.687 56.287 -0.111 0.000 0.938 28 K CB -0.478 31.939 32.500 -0.139 0.000 0.718 28 K HN -0.758 7.505 8.250 0.021 0.000 0.442 29 L N -0.132 121.066 121.223 -0.043 0.000 2.072 29 L HA -0.186 4.116 4.340 -0.064 0.000 0.205 29 L C 1.295 178.184 176.870 0.032 0.000 1.079 29 L CA 2.861 57.709 54.840 0.013 0.000 0.752 29 L CB -0.645 41.477 42.059 0.106 0.000 0.906 29 L HN -0.135 8.108 8.230 0.023 0.000 0.436 30 K N -0.954 119.445 120.400 -0.002 0.000 2.148 30 K HA -0.310 3.992 4.320 -0.030 0.000 0.204 30 K C 2.363 178.943 176.600 -0.033 0.000 1.050 30 K CA 3.369 59.642 56.287 -0.023 0.000 0.942 30 K CB -0.136 32.348 32.500 -0.026 0.000 0.724 30 K HN -0.022 8.146 8.250 -0.004 0.080 0.446 31 T N 1.228 115.761 114.554 -0.036 0.000 2.708 31 T HA -0.307 4.017 4.350 -0.043 0.000 0.266 31 T C 1.578 176.253 174.700 -0.043 0.000 1.037 31 T CA 4.893 66.966 62.100 -0.045 0.000 1.146 31 T CB -0.392 68.439 68.868 -0.062 0.000 0.865 31 T HN -0.230 7.987 8.240 -0.039 0.000 0.435 32 H N 2.704 121.681 119.070 -0.155 0.000 2.387 32 H HA -0.242 4.219 4.556 -0.160 0.000 0.299 32 H C 2.279 177.558 175.328 -0.081 0.000 1.099 32 H CA 3.600 59.552 56.048 -0.159 0.000 1.315 32 H CB -0.047 29.560 29.762 -0.257 0.000 1.380 32 H HN -0.510 7.708 8.280 0.002 0.063 0.513 33 L N -1.687 119.493 121.223 -0.073 0.000 2.044 33 L HA -0.403 3.867 4.340 -0.117 0.000 0.205 33 L C 1.815 178.637 176.870 -0.080 0.000 1.075 33 L CA 3.019 57.800 54.840 -0.099 0.000 0.747 33 L CB -0.209 41.787 42.059 -0.105 0.000 0.903 33 L HN 0.089 8.200 8.230 0.000 0.118 0.435 34 S N -1.594 114.064 115.700 -0.071 0.000 2.469 34 S HA -0.364 4.094 4.470 -0.020 0.000 0.238 34 S C 1.811 176.384 174.600 -0.045 0.000 0.998 34 S CA 4.009 62.184 58.200 -0.042 0.000 0.957 34 S CB -0.355 62.821 63.200 -0.040 0.000 0.764 34 S HN 0.009 8.277 8.310 -0.069 0.000 0.514 35 N N 1.319 119.967 118.700 -0.088 0.000 2.245 35 N HA -0.081 4.618 4.740 -0.069 0.000 0.185 35 N C 1.949 177.391 175.510 -0.115 0.000 1.036 35 N CA 2.284 55.272 53.050 -0.103 0.000 0.857 35 N CB 0.197 38.604 38.487 -0.134 0.000 1.015 35 N HN -0.616 7.553 8.380 -0.113 0.143 0.436 36 V N -6.267 113.537 119.914 -0.184 0.000 3.623 36 V HA -0.003 4.035 4.120 -0.136 0.000 0.271 36 V C -0.321 175.741 176.094 -0.053 0.000 1.248 36 V CA 0.945 63.146 62.300 -0.165 0.000 1.156 36 V CB 0.301 31.938 31.823 -0.311 0.000 0.870 36 V HN -0.439 7.600 8.190 -0.251 0.000 0.453 37 Y N 4.614 124.811 120.300 -0.173 0.000 2.326 37 Y HA 0.395 4.837 4.550 -0.180 0.000 0.337 37 Y C -1.232 174.555 175.900 -0.190 0.000 1.023 37 Y CA -2.296 55.692 58.100 -0.186 0.000 1.143 37 Y CB 1.211 39.557 38.460 -0.191 0.000 1.183 37 Y HN -0.125 8.113 8.280 0.038 0.065 0.485 38 P HA -0.064 4.252 4.420 -0.174 0.000 0.226 38 P C -0.216 176.938 177.300 -0.244 0.000 1.153 38 P CA 1.478 64.398 63.100 -0.299 0.000 0.777 38 P CB 0.413 31.937 31.700 -0.294 0.000 0.794 39 S N -2.208 113.271 115.700 -0.367 0.000 2.414 39 S HA -0.197 4.243 4.470 -0.051 0.000 0.227 39 S C -0.464 174.138 174.600 0.003 0.000 1.022 39 S CA 1.066 59.191 58.200 -0.125 0.000 0.958 39 S CB 0.348 63.476 63.200 -0.120 0.000 0.797 39 S HN -0.440 7.399 8.310 -0.718 0.040 0.493 40 K N -0.649 119.774 120.400 0.038 0.000 3.974 40 K HA -0.234 4.224 4.320 0.047 -0.110 0.280 40 K C -2.451 174.172 176.600 0.039 0.000 0.949 40 K CA -0.164 56.144 56.287 0.036 0.000 0.817 40 K CB -1.943 30.557 32.500 -0.001 0.000 1.535 40 K HN -0.455 7.684 8.250 0.047 0.138 0.444 41 P HA 0.072 4.516 4.420 0.041 0.000 0.276 41 P C -0.613 176.688 177.300 0.002 0.000 1.244 41 P CA -1.486 61.630 63.100 0.027 0.000 0.801 41 P CB 0.857 32.563 31.700 0.009 0.000 1.006 42 L N 1.213 122.440 121.223 0.006 0.000 2.678 42 L HA -0.048 4.292 4.340 0.000 0.000 0.276 42 L C 1.413 178.279 176.870 -0.008 0.000 1.142 42 L CA 0.352 55.192 54.840 0.001 0.000 0.961 42 L CB -0.925 41.138 42.059 0.007 0.000 1.291 42 L HN 0.254 8.493 8.230 0.015 0.000 0.476 43 T N 6.208 120.754 114.554 -0.013 0.000 2.778 43 T HA -0.404 3.930 4.350 -0.027 0.000 0.269 43 T C 1.305 175.999 174.700 -0.011 0.000 1.050 43 T CA 4.130 66.219 62.100 -0.018 0.000 1.137 43 T CB -0.010 68.846 68.868 -0.020 0.000 0.860 43 T HN 0.390 8.622 8.240 -0.012 0.000 0.468 44 K N -1.352 119.045 120.400 -0.005 0.000 2.097 44 K HA -0.216 4.104 4.320 0.001 0.000 0.205 44 K C 1.244 177.846 176.600 0.002 0.000 1.050 44 K CA 2.365 58.652 56.287 -0.000 0.000 0.938 44 K CB -0.672 31.829 32.500 0.002 0.000 0.718 44 K HN 0.089 8.307 8.250 -0.005 0.029 0.442 45 D N -1.316 119.085 120.400 0.002 0.000 2.262 45 D HA 0.074 4.719 4.640 0.007 0.000 0.212 45 D C -0.528 175.774 176.300 0.003 0.000 0.964 45 D CA 1.671 55.674 54.000 0.005 0.000 0.875 45 D CB 1.300 42.105 40.800 0.008 0.000 0.996 45 D HN -0.506 7.757 8.370 0.000 0.107 0.497 46 Q N -0.349 119.448 119.800 -0.005 0.000 2.332 46 Q HA -0.002 4.333 4.340 -0.008 0.000 0.263 46 Q C -0.785 175.207 176.000 -0.013 0.000 0.979 46 Q CA 0.476 56.270 55.803 -0.015 0.000 0.885 46 Q CB 0.532 29.248 28.738 -0.036 0.000 1.218 46 Q HN -0.241 8.025 8.270 -0.007 0.000 0.405 47 R N -0.664 119.831 120.500 -0.009 0.000 2.855 47 R HA 0.192 4.527 4.340 -0.007 0.000 0.266 47 R C -1.551 174.749 176.300 0.000 0.000 1.034 47 R CA -1.201 54.898 56.100 -0.002 0.000 0.944 47 R CB 4.067 34.372 30.300 0.009 0.000 1.219 47 R HN 0.219 8.485 8.270 -0.007 0.000 0.474 48 L N 0.477 121.705 121.223 0.008 0.000 2.287 48 L HA 0.270 4.627 4.340 0.029 0.000 0.287 48 L C -1.777 175.127 176.870 0.057 0.000 1.022 48 L CA -0.682 54.175 54.840 0.027 0.000 0.814 48 L CB 1.647 43.714 42.059 0.013 0.000 1.217 48 L HN 0.520 8.752 8.230 0.004 0.000 0.420 49 V N 4.721 124.691 119.914 0.092 0.000 2.357 49 V HA 0.441 4.783 4.120 0.083 -0.173 0.284 49 V C -1.839 174.354 176.094 0.165 0.000 1.018 49 V CA -1.071 61.289 62.300 0.100 0.000 0.841 49 V CB 1.369 33.232 31.823 0.067 0.000 0.991 49 V HN 0.652 8.904 8.190 0.103 0.000 0.437 50 Y N 9.400 129.707 120.300 0.012 0.000 2.491 50 Y HA 0.376 4.958 4.550 0.054 0.000 0.334 50 Y C -0.553 175.346 175.900 -0.002 0.000 0.969 50 Y CA -1.789 56.322 58.100 0.018 0.000 1.241 50 Y CB 0.943 39.399 38.460 -0.007 0.000 1.105 50 Y HN 0.465 8.858 8.280 0.189 0.000 0.503 51 S N 6.914 122.415 115.700 -0.332 0.000 3.521 51 S HA -0.332 3.953 4.470 -0.307 0.000 0.328 51 S C 0.037 174.503 174.600 -0.223 0.000 1.165 51 S CA 1.390 59.363 58.200 -0.378 0.000 0.941 51 S CB -0.505 62.315 63.200 -0.632 0.000 0.951 51 S HN 0.877 9.087 8.310 -0.167 0.000 0.539 52 G N -2.310 106.401 108.800 -0.147 0.000 2.541 52 G HA2 -0.318 3.583 3.960 -0.099 0.000 0.201 52 G HA3 -0.318 3.586 3.960 -0.094 0.000 0.201 52 G C -1.362 173.512 174.900 -0.043 0.000 1.026 52 G CA -0.313 44.730 45.100 -0.095 0.000 0.687 52 G HN -0.013 8.160 8.290 -0.128 0.040 0.492 53 R N 1.126 121.614 120.500 -0.020 0.000 2.543 53 R HA 0.296 4.640 4.340 0.006 0.000 0.268 53 R C -1.400 174.923 176.300 0.039 0.000 1.067 53 R CA -1.037 55.073 56.100 0.016 0.000 1.142 53 R CB 1.599 31.920 30.300 0.035 0.000 1.110 53 R HN -0.460 7.788 8.270 -0.037 0.000 0.549 54 L N 2.511 123.754 121.223 0.032 0.000 2.289 54 L HA 0.223 4.586 4.340 0.038 0.000 0.285 54 L C -1.216 175.667 176.870 0.022 0.000 1.049 54 L CA -1.168 53.690 54.840 0.031 0.000 0.804 54 L CB 1.188 43.261 42.059 0.023 0.000 1.195 54 L HN 0.185 8.431 8.230 0.025 0.000 0.428 55 L N 7.091 128.323 121.223 0.015 0.000 2.259 55 L HA 0.415 4.731 4.340 -0.041 0.000 0.288 55 L C -1.504 175.338 176.870 -0.046 0.000 1.051 55 L CA -2.888 51.937 54.840 -0.025 0.000 0.824 55 L CB -0.308 41.735 42.059 -0.027 0.000 1.206 55 L HN 0.517 8.764 8.230 0.028 0.000 0.429 56 P HA 0.106 4.519 4.420 -0.013 0.000 0.277 56 P C -0.323 176.893 177.300 -0.140 0.000 1.240 56 P CA -0.998 62.055 63.100 -0.078 0.000 0.798 56 P CB 0.918 32.592 31.700 -0.044 0.000 0.979 57 D N -1.546 118.831 120.400 -0.037 0.000 2.348 57 D HA -0.309 4.368 4.640 -0.034 -0.057 0.216 57 D C 1.194 177.493 176.300 -0.001 0.000 0.970 57 D CA 2.777 56.767 54.000 -0.016 0.000 0.889 57 D CB -0.413 40.399 40.800 0.020 0.000 0.912 57 D HN 0.413 8.794 8.370 0.019 0.000 0.524 58 H N -3.346 115.730 119.070 0.010 0.000 2.436 58 H HA -0.089 4.475 4.556 0.013 0.000 0.294 58 H C -0.298 175.037 175.328 0.012 0.000 1.048 58 H CA 1.380 57.434 56.048 0.011 0.000 1.353 58 H CB 0.130 29.897 29.762 0.007 0.000 1.414 58 H HN -0.321 7.867 8.280 -0.050 0.062 0.536 59 L N -3.010 117.999 121.223 -0.358 0.000 2.399 59 L HA 0.320 4.641 4.340 -0.032 0.000 0.265 59 L C -0.656 176.155 176.870 -0.098 0.000 1.089 59 L CA -1.256 53.471 54.840 -0.189 0.000 0.802 59 L CB 0.791 42.681 42.059 -0.282 0.000 1.180 59 L HN -0.900 6.934 8.230 -0.660 0.000 0.454 60 Q N -1.220 118.550 119.800 -0.050 0.000 2.293 60 Q HA -0.046 4.397 4.340 -0.004 -0.106 0.251 60 Q C 1.756 177.716 176.000 -0.068 0.000 0.930 60 Q CA 0.253 56.037 55.803 -0.032 0.000 0.893 60 Q CB 0.204 28.930 28.738 -0.021 0.000 1.215 60 Q HN 0.028 8.276 8.270 -0.037 0.000 0.425 61 L N 3.902 125.088 121.223 -0.061 0.000 2.043 61 L HA -0.480 3.774 4.340 -0.143 0.000 0.212 61 L C 1.607 178.376 176.870 -0.169 0.000 1.075 61 L CA 4.083 58.852 54.840 -0.118 0.000 0.752 61 L CB -0.829 41.182 42.059 -0.081 0.000 0.891 61 L HN 0.019 8.240 8.230 -0.016 0.000 0.432 62 K N -2.624 117.703 120.400 -0.121 0.000 2.077 62 K HA -0.557 3.686 4.320 -0.130 0.000 0.213 62 K C 1.603 178.131 176.600 -0.120 0.000 1.051 62 K CA 3.119 59.338 56.287 -0.114 0.000 0.929 62 K CB -0.852 31.604 32.500 -0.072 0.000 0.715 62 K HN -0.646 7.539 8.250 -0.088 0.013 0.451 63 D N -1.595 118.746 120.400 -0.098 0.000 2.158 63 D HA -0.231 4.375 4.640 -0.056 0.000 0.197 63 D C 1.791 178.037 176.300 -0.090 0.000 0.995 63 D CA 2.796 56.751 54.000 -0.076 0.000 0.846 63 D CB 0.065 40.830 40.800 -0.059 0.000 0.941 63 D HN -0.708 7.595 8.370 -0.090 0.013 0.456 64 I N -3.507 116.975 120.570 -0.146 0.000 2.731 64 I HA -0.065 4.061 4.170 -0.072 0.000 0.260 64 I C 0.682 176.636 176.117 -0.272 0.000 1.138 64 I CA 1.637 62.840 61.300 -0.161 0.000 1.461 64 I CB 1.148 39.034 38.000 -0.189 0.000 1.128 64 I HN -0.737 7.347 8.210 -0.173 0.022 0.438 65 L N -2.649 118.319 121.223 -0.425 0.000 2.791 65 L HA 0.122 3.889 4.340 -0.955 0.000 0.239 65 L C 0.370 177.051 176.870 -0.315 0.000 1.203 65 L CA -0.183 54.200 54.840 -0.761 0.000 1.002 65 L CB -1.154 40.268 42.059 -1.061 0.000 1.295 65 L HN -0.266 7.667 8.230 -0.338 0.094 0.504 66 R N 0.621 121.041 120.500 -0.134 0.000 2.127 66 R HA -0.148 4.178 4.340 -0.023 0.000 0.217 66 R C 0.903 177.218 176.300 0.026 0.000 1.074 66 R CA 1.789 57.868 56.100 -0.034 0.000 0.991 66 R CB -0.353 29.925 30.300 -0.036 0.000 0.895 66 R HN -0.381 7.701 8.270 -0.147 0.101 0.450 67 K N -1.900 118.524 120.400 0.040 0.000 1.991 67 K HA -0.220 4.121 4.320 0.036 0.000 0.212 67 K C 1.670 178.310 176.600 0.067 0.000 1.049 67 K CA 2.217 58.538 56.287 0.058 0.000 0.932 67 K CB -0.503 32.042 32.500 0.075 0.000 0.717 67 K HN -0.294 7.928 8.250 0.012 0.036 0.441 68 Q N -2.498 117.372 119.800 0.115 0.000 2.165 68 Q HA -0.124 4.214 4.340 -0.003 0.000 0.197 68 Q C 1.232 177.247 176.000 0.026 0.000 0.952 68 Q CA 0.707 56.520 55.803 0.017 0.000 0.848 68 Q CB 0.386 29.026 28.738 -0.163 0.000 0.931 68 Q HN -0.267 8.133 8.270 0.216 0.000 0.470 69 D N -1.950 118.549 120.400 0.167 0.000 3.821 69 D HA -0.451 4.605 4.640 0.338 -0.213 0.204 69 D C 1.351 177.675 176.300 0.040 0.000 1.303 69 D CA 3.082 57.187 54.000 0.175 0.000 2.340 69 D CB -1.540 39.302 40.800 0.069 0.000 1.233 69 D HN -0.021 8.581 8.370 0.387 0.000 0.420 70 E N -1.024 119.137 120.200 -0.065 0.000 2.026 70 E HA -0.370 3.981 4.350 0.002 0.000 0.206 70 E C -1.060 175.503 176.600 -0.062 0.000 1.028 70 E CA 3.012 59.399 56.400 -0.022 0.000 0.845 70 E CB 0.663 30.418 29.700 0.091 0.000 0.772 70 E HN -0.085 8.159 8.360 -0.041 0.092 0.462 71 Y N -8.724 111.327 120.300 -0.415 0.000 2.534 71 Y HA 1.002 5.607 4.550 -0.273 -0.219 0.345 71 Y C -1.003 174.509 175.900 -0.646 0.000 1.031 71 Y CA -2.573 55.300 58.100 -0.379 0.000 1.022 71 Y CB 3.091 41.459 38.460 -0.154 0.000 1.292 71 Y HN -0.728 7.268 8.280 -0.473 0.000 0.459 72 H N 1.280 120.383 119.070 0.055 0.000 3.096 72 H HA 0.396 4.997 4.556 0.075 0.000 0.335 72 H C -1.187 174.276 175.328 0.224 0.000 0.990 72 H CA -0.280 55.824 56.048 0.095 0.000 1.393 72 H CB 3.202 32.930 29.762 -0.056 0.000 1.742 72 H HN 0.289 8.608 8.280 0.066 0.000 0.501 73 M N 3.222 123.045 119.600 0.371 0.000 2.135 73 M HA 0.393 5.208 4.480 0.251 -0.184 0.345 73 M C -1.979 174.556 176.300 0.392 0.000 1.340 73 M CA 0.046 55.529 55.300 0.306 0.000 1.162 73 M CB 0.263 33.008 32.600 0.240 0.000 1.570 73 M HN 0.323 8.812 8.290 0.332 0.000 0.454 74 V N 3.787 123.899 119.914 0.329 0.000 2.435 74 V HA 0.256 4.729 4.120 0.426 -0.098 0.290 74 V C -0.830 175.395 176.094 0.218 0.000 1.030 74 V CA -2.021 60.472 62.300 0.322 0.000 0.881 74 V CB 1.767 33.716 31.823 0.211 0.000 0.983 74 V HN 0.431 8.765 8.190 0.240 0.000 0.445 75 H N 6.277 125.396 119.070 0.083 0.000 2.552 75 H HA 0.385 5.151 4.556 0.049 -0.181 0.311 75 H C -0.735 174.607 175.328 0.022 0.000 1.071 75 H CA -1.037 55.039 56.048 0.048 0.000 1.307 75 H CB 1.829 31.614 29.762 0.039 0.000 1.416 75 H HN 0.637 9.148 8.280 0.385 0.000 0.464 76 L N 6.276 127.524 121.223 0.042 0.000 2.417 76 L HA 0.351 4.838 4.340 -0.011 -0.154 0.268 76 L C -2.252 174.638 176.870 0.033 0.000 1.158 76 L CA -0.038 54.796 54.840 -0.010 0.000 0.819 76 L CB 1.346 43.330 42.059 -0.125 0.000 1.112 76 L HN 0.274 8.493 8.230 -0.019 0.000 0.458 77 V N 0.000 119.927 119.914 0.021 0.000 0.000 77 V HA 0.000 4.148 4.120 0.046 0.000 0.000 77 V CA 0.000 62.320 62.300 0.033 0.000 0.000 77 V CB 0.000 31.846 31.823 0.039 0.000 0.000 77 V HN 0.000 8.191 8.190 0.001 0.000 0.000