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 1bmr_1_A DATA FIRST_RESID 1 DATA SEQUENCE VRDGYIAQPE NcVYHcFPGS SGcDTLcKEK GGTSGHcGFK VGHGLAcWcN DATA SEQUENCE ALPDNVGIIV EGEKcHS 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 V HA 0.000 4.099 4.120 -0.036 0.000 0.244 1 V C 0.000 176.068 176.094 -0.043 0.000 1.182 1 V CA 0.000 62.280 62.300 -0.033 0.000 1.235 1 V CB 0.000 31.803 31.823 -0.033 0.000 1.184 2 R N 0.274 120.732 120.500 -0.069 0.000 2.536 2 R HA 0.327 4.623 4.340 -0.075 0.000 0.279 2 R C -1.673 174.540 176.300 -0.145 0.000 1.001 2 R CA -1.087 54.954 56.100 -0.098 0.000 1.027 2 R CB 1.721 31.951 30.300 -0.116 0.000 1.096 2 R HN 0.834 8.946 8.270 -0.073 0.114 0.502 3 D N 1.298 121.589 120.400 -0.181 0.000 2.757 3 D HA 0.381 4.887 4.640 -0.423 -0.120 0.249 3 D C -0.738 175.239 176.300 -0.539 0.000 1.168 3 D CA -0.499 53.305 54.000 -0.326 0.000 0.870 3 D CB 2.804 43.577 40.800 -0.045 0.000 1.411 3 D HN 0.197 8.479 8.370 -0.147 0.000 0.525 4 G N 0.050 108.234 108.800 -1.028 0.000 2.606 4 G HA2 0.168 3.659 3.960 -0.781 0.000 0.300 4 G HA3 0.168 3.866 3.960 -0.437 0.000 0.300 4 G C -2.980 171.185 174.900 -1.225 0.000 1.360 4 G CA -0.048 44.525 45.100 -0.878 0.000 0.783 4 G HN -0.402 7.091 8.290 -1.329 0.000 0.484 5 Y N -1.875 118.183 120.300 -0.404 0.000 2.377 5 Y HA -0.050 4.575 4.550 -0.009 -0.080 0.330 5 Y C -0.545 175.233 175.900 -0.203 0.000 1.108 5 Y CA 1.252 59.277 58.100 -0.124 0.000 1.308 5 Y CB 0.586 39.070 38.460 0.041 0.000 1.216 5 Y HN 0.188 8.505 8.280 0.061 0.000 0.518 6 I N 2.314 122.884 120.570 -0.001 0.000 2.499 6 I HA 0.140 4.263 4.170 -0.078 0.000 0.296 6 I C -2.000 174.129 176.117 0.021 0.000 0.992 6 I CA -1.636 59.652 61.300 -0.019 0.000 1.297 6 I CB 1.820 39.815 38.000 -0.010 0.000 1.410 6 I HN 0.074 8.265 8.210 0.085 0.070 0.507 7 A N 6.497 129.268 122.820 -0.081 0.000 3.423 7 A HA 0.377 4.530 4.320 -0.292 -0.008 0.226 7 A C -2.060 175.225 177.584 -0.499 0.000 1.055 7 A CA -0.867 51.005 52.037 -0.275 0.000 0.786 7 A CB 2.028 20.872 19.000 -0.260 0.000 1.400 7 A HN 0.303 8.401 8.150 -0.085 0.000 0.673 8 Q N -1.889 117.585 119.800 -0.542 0.000 2.375 8 Q HA 0.393 4.532 4.340 -0.335 0.000 0.271 8 Q C -1.925 173.914 176.000 -0.268 0.000 1.074 8 Q CA -3.797 51.747 55.803 -0.431 0.000 0.808 8 Q CB 2.015 30.460 28.738 -0.488 0.000 1.327 8 Q HN 0.020 8.041 8.270 -0.415 0.000 0.441 9 P HA 0.082 4.566 4.420 -0.129 -0.142 0.249 9 P C -0.454 176.774 177.300 -0.119 0.000 1.229 9 P CA 0.274 63.295 63.100 -0.131 0.000 0.788 9 P CB 0.429 32.074 31.700 -0.092 0.000 1.072 10 E N 0.117 120.206 120.200 -0.186 0.000 2.422 10 E HA -0.025 4.239 4.350 -0.142 0.000 0.267 10 E C -1.341 175.163 176.600 -0.161 0.000 1.466 10 E CA -1.317 54.922 56.400 -0.269 0.000 1.767 10 E CB -2.485 26.855 29.700 -0.600 0.000 1.471 10 E HN 0.111 8.263 8.360 -0.225 0.073 0.446 11 N N -3.184 115.507 118.700 -0.015 0.000 2.780 11 N HA -0.528 4.252 4.740 0.067 0.000 0.247 11 N C -1.781 173.825 175.510 0.160 0.000 1.076 11 N CA 1.116 54.223 53.050 0.094 0.000 0.688 11 N CB -0.848 37.744 38.487 0.175 0.000 0.957 11 N HN 0.139 8.383 8.380 -0.038 0.113 0.551 12 c N -4.463 114.138 118.600 0.001 0.000 3.188 12 c HA 0.560 5.245 4.570 0.190 0.000 0.379 12 c C -1.771 172.204 174.090 -0.192 0.000 2.263 12 c CA -1.601 54.724 56.329 -0.006 0.000 1.616 12 c CB 4.030 46.462 42.510 -0.131 0.000 2.632 12 c HN -0.573 7.600 8.230 -0.096 0.000 0.488 13 V N -5.284 114.500 119.914 -0.216 0.000 3.182 13 V HA 0.256 4.185 4.120 -0.319 0.000 0.308 13 V C -1.844 174.067 176.094 -0.304 0.000 1.240 13 V CA -2.122 59.986 62.300 -0.320 0.000 1.063 13 V CB 2.279 33.861 31.823 -0.402 0.000 1.076 13 V HN -0.079 8.006 8.190 -0.175 0.000 0.446 14 Y N -0.961 119.178 120.300 -0.268 0.000 2.613 14 Y HA 0.153 4.628 4.550 -0.123 0.000 0.359 14 Y C -0.287 175.349 175.900 -0.440 0.000 1.289 14 Y CA -0.312 57.658 58.100 -0.217 0.000 1.460 14 Y CB 2.730 41.098 38.460 -0.154 0.000 1.622 14 Y HN -0.346 7.867 8.280 -0.112 0.000 0.631 15 H N -4.541 114.589 119.070 0.100 0.000 2.946 15 H HA 0.214 4.749 4.556 -0.035 0.000 0.365 15 H C -1.580 173.644 175.328 -0.173 0.000 1.197 15 H CA -0.637 55.391 56.048 -0.032 0.000 1.131 15 H CB 3.869 33.623 29.762 -0.012 0.000 1.849 15 H HN 0.001 8.368 8.280 0.144 0.000 0.555 16 c N 0.193 118.756 118.600 -0.062 0.000 2.719 16 c HA 0.258 4.593 4.570 -0.392 0.000 0.327 16 c C -1.995 172.011 174.090 -0.139 0.000 1.238 16 c CA -2.059 54.156 56.329 -0.191 0.000 1.727 16 c CB 1.810 44.316 42.510 -0.007 0.000 2.256 16 c HN 0.199 8.473 8.230 0.074 0.000 0.489 17 F N 1.963 121.946 119.950 0.055 0.000 2.426 17 F HA 0.406 4.969 4.527 0.060 0.000 0.348 17 F C -2.095 173.738 175.800 0.056 0.000 1.124 17 F CA -4.123 53.907 58.000 0.051 0.000 1.008 17 F CB 0.677 39.693 39.000 0.027 0.000 1.139 17 F HN 0.341 8.566 8.300 -0.126 0.000 0.452 18 P HA -0.079 4.428 4.420 0.145 0.000 0.257 18 P C -0.454 176.927 177.300 0.135 0.000 1.227 18 P CA -0.249 62.945 63.100 0.157 0.000 0.981 18 P CB -0.546 31.235 31.700 0.134 0.000 1.044 19 G N 4.855 113.731 108.800 0.126 0.000 2.344 19 G HA2 0.040 4.059 3.960 0.099 0.000 0.282 19 G HA3 0.040 4.063 3.960 0.105 0.000 0.282 19 G C -1.143 173.817 174.900 0.101 0.000 1.281 19 G CA 0.534 45.698 45.100 0.107 0.000 0.877 19 G HN -0.644 7.720 8.290 0.124 0.000 0.494 20 S N 0.771 116.518 115.700 0.078 0.000 2.371 20 S HA -0.170 4.320 4.470 0.033 0.000 0.221 20 S C 1.754 176.373 174.600 0.031 0.000 1.036 20 S CA 1.569 59.794 58.200 0.041 0.000 0.965 20 S CB 0.203 63.416 63.200 0.022 0.000 0.845 20 S HN 0.118 8.472 8.310 0.072 0.000 0.475 21 S N 3.821 119.561 115.700 0.067 0.000 2.393 21 S HA -0.412 4.083 4.470 0.042 0.000 0.235 21 S C 2.183 176.818 174.600 0.058 0.000 1.061 21 S CA 3.105 61.348 58.200 0.071 0.000 1.129 21 S CB -0.267 62.999 63.200 0.110 0.000 1.011 21 S HN 0.013 8.370 8.310 0.078 0.000 0.436 22 G N -0.695 108.156 108.800 0.085 0.000 2.556 22 G HA2 -0.203 3.788 3.960 0.052 0.000 0.215 22 G HA3 -0.203 3.664 3.960 -0.156 0.000 0.215 22 G C 0.375 175.172 174.900 -0.172 0.000 1.258 22 G CA 1.756 46.838 45.100 -0.030 0.000 0.811 22 G HN 0.527 8.913 8.290 0.160 0.000 0.557 23 c N -1.963 116.482 118.600 -0.258 0.000 2.618 23 c HA 0.250 4.602 4.570 -0.363 0.000 0.264 23 c C 1.618 175.605 174.090 -0.172 0.000 1.334 23 c CA -1.201 54.949 56.329 -0.298 0.000 1.731 23 c CB -1.315 40.965 42.510 -0.383 0.000 1.852 23 c HN 0.047 8.115 8.230 -0.270 0.000 0.566 24 D N 2.578 122.910 120.400 -0.113 0.000 2.178 24 D HA -0.186 4.385 4.640 -0.116 0.000 0.202 24 D C 1.420 177.668 176.300 -0.088 0.000 0.974 24 D CA 3.692 57.632 54.000 -0.100 0.000 0.841 24 D CB -0.088 40.662 40.800 -0.084 0.000 0.953 24 D HN 0.538 8.829 8.370 -0.092 0.024 0.478 25 T N 2.648 117.156 114.554 -0.077 0.000 2.812 25 T HA -0.241 4.080 4.350 -0.049 0.000 0.264 25 T C 1.920 176.575 174.700 -0.075 0.000 1.042 25 T CA 4.470 66.533 62.100 -0.061 0.000 1.140 25 T CB -0.109 68.734 68.868 -0.041 0.000 0.870 25 T HN -0.683 7.415 8.240 -0.078 0.096 0.445 26 L N 0.580 121.733 121.223 -0.117 0.000 2.046 26 L HA -0.443 3.847 4.340 -0.084 0.000 0.208 26 L C 1.512 178.333 176.870 -0.081 0.000 1.077 26 L CA 3.310 58.078 54.840 -0.121 0.000 0.747 26 L CB -0.700 41.210 42.059 -0.249 0.000 0.896 26 L HN -0.504 7.636 8.230 -0.150 0.000 0.432 27 c N 0.074 118.619 118.600 -0.093 0.000 2.413 27 c HA -0.430 4.100 4.570 -0.065 0.000 0.276 27 c C 2.504 176.556 174.090 -0.064 0.000 1.248 27 c CA 3.772 60.054 56.329 -0.078 0.000 1.742 27 c CB -2.056 40.395 42.510 -0.098 0.000 2.017 27 c HN 0.569 8.600 8.230 -0.120 0.128 0.481 28 K N -0.521 119.843 120.400 -0.060 0.000 2.026 28 K HA -0.291 4.152 4.320 -0.046 -0.150 0.208 28 K C 2.557 179.136 176.600 -0.035 0.000 1.048 28 K CA 3.340 59.600 56.287 -0.045 0.000 0.929 28 K CB -0.037 32.440 32.500 -0.039 0.000 0.713 28 K HN -0.257 7.861 8.250 -0.066 0.092 0.439 29 E N -2.449 117.732 120.200 -0.032 0.000 2.285 29 E HA -0.158 4.180 4.350 -0.020 0.000 0.194 29 E C 2.004 178.593 176.600 -0.018 0.000 0.997 29 E CA 2.210 58.597 56.400 -0.022 0.000 0.845 29 E CB -0.445 29.245 29.700 -0.017 0.000 0.782 29 E HN -0.567 7.770 8.360 -0.038 0.000 0.491 30 K N -2.183 118.205 120.400 -0.020 0.000 2.186 30 K HA -0.028 4.285 4.320 -0.012 0.000 0.202 30 K C 0.867 177.449 176.600 -0.029 0.000 1.052 30 K CA -0.078 56.199 56.287 -0.018 0.000 0.965 30 K CB 0.648 33.142 32.500 -0.010 0.000 0.746 30 K HN -0.199 8.035 8.250 -0.027 0.000 0.457 31 G N -1.311 107.467 108.800 -0.036 0.000 2.247 31 G HA2 -0.186 3.891 3.960 -0.033 0.000 0.111 31 G HA3 -0.186 3.755 3.960 -0.033 0.000 0.111 31 G C -0.846 174.027 174.900 -0.046 0.000 1.045 31 G CA -0.345 44.733 45.100 -0.036 0.000 0.715 31 G HN 0.125 8.207 8.290 -0.039 0.184 0.485 32 G N -0.724 108.041 108.800 -0.058 0.000 2.388 32 G HA2 0.648 4.816 3.960 -0.064 0.000 0.330 32 G HA3 0.648 4.553 3.960 -0.091 0.000 0.330 32 G C -1.068 173.796 174.900 -0.060 0.000 1.142 32 G CA -1.156 43.902 45.100 -0.070 0.000 0.908 32 G HN 0.212 8.346 8.290 -0.059 0.121 0.473 33 T N -1.513 113.014 114.554 -0.046 0.000 3.176 33 T HA 0.171 4.499 4.350 -0.038 0.000 0.263 33 T C -0.688 173.992 174.700 -0.034 0.000 1.021 33 T CA -1.066 61.014 62.100 -0.033 0.000 0.905 33 T CB -0.239 68.620 68.868 -0.017 0.000 1.057 33 T HN -0.173 8.044 8.240 -0.039 0.000 0.558 34 S N 0.505 116.170 115.700 -0.059 0.000 2.547 34 S HA 0.214 4.595 4.470 -0.147 0.000 0.270 34 S C -2.128 172.348 174.600 -0.207 0.000 1.150 34 S CA -0.311 57.813 58.200 -0.126 0.000 0.850 34 S CB 3.049 66.243 63.200 -0.011 0.000 1.118 34 S HN -0.859 7.353 8.310 -0.068 0.057 0.461 35 G N -0.501 108.038 108.800 -0.435 0.000 2.733 35 G HA2 0.548 4.570 3.960 -0.134 0.000 0.297 35 G HA3 0.548 4.483 3.960 -0.189 -0.089 0.297 35 G C -2.038 172.568 174.900 -0.490 0.000 1.422 35 G CA 0.559 45.492 45.100 -0.277 0.000 0.942 35 G HN 0.027 7.916 8.290 -0.680 -0.007 0.510 36 H N -1.116 118.056 119.070 0.169 0.000 2.950 36 H HA 0.352 4.966 4.556 0.096 0.000 0.272 36 H C -1.230 174.194 175.328 0.161 0.000 1.495 36 H CA -0.775 55.365 56.048 0.155 0.000 1.183 36 H CB 3.255 33.114 29.762 0.162 0.000 1.867 36 H HN 0.573 8.856 8.280 0.160 0.093 0.597 37 c N -2.028 116.746 118.600 0.290 0.000 2.484 37 c HA 0.108 4.795 4.570 0.195 0.000 0.409 37 c C -0.347 173.927 174.090 0.307 0.000 1.434 37 c CA -1.317 55.150 56.329 0.229 0.000 1.913 37 c CB 2.211 44.821 42.510 0.168 0.000 2.028 37 c HN 0.339 8.742 8.230 0.289 0.000 0.516 38 G N -1.506 107.491 108.800 0.328 0.000 2.495 38 G HA2 0.202 4.370 3.960 0.347 0.000 0.294 38 G HA3 0.202 4.625 3.960 0.772 0.000 0.294 38 G C -2.993 172.125 174.900 0.363 0.000 1.397 38 G CA 0.459 45.840 45.100 0.469 0.000 0.790 38 G HN -0.112 8.328 8.290 0.250 0.000 0.486 39 F N 0.097 120.152 119.950 0.174 0.000 2.547 39 F HA 0.355 4.854 4.527 -0.048 0.000 0.316 39 F C -2.333 173.279 175.800 -0.314 0.000 1.121 39 F CA -0.866 57.114 58.000 -0.033 0.000 0.911 39 F CB 4.342 43.350 39.000 0.013 0.000 1.179 39 F HN 0.059 8.683 8.300 0.540 0.000 0.443 40 K N 7.112 127.253 120.400 -0.433 0.000 2.473 40 K HA 0.399 4.329 4.320 -0.651 0.000 0.246 40 K C -2.095 174.452 176.600 -0.088 0.000 1.011 40 K CA -2.416 53.531 56.287 -0.566 0.000 0.984 40 K CB 1.001 33.000 32.500 -0.835 0.000 1.250 40 K HN 0.849 8.724 8.250 -0.625 0.000 0.454 41 V N 6.186 126.201 119.914 0.168 0.000 2.529 41 V HA -0.174 4.221 4.120 0.458 0.000 0.292 41 V C 0.627 176.807 176.094 0.145 0.000 1.028 41 V CA 1.810 64.270 62.300 0.266 0.000 1.074 41 V CB -0.006 31.931 31.823 0.190 0.000 0.958 41 V HN 0.396 8.666 8.190 0.134 0.000 0.481 42 G N 5.850 114.738 108.800 0.147 0.000 2.612 42 G HA2 -0.225 3.775 3.960 0.068 0.000 0.200 42 G HA3 -0.225 3.815 3.960 0.133 0.000 0.200 42 G C -1.108 173.835 174.900 0.072 0.000 1.053 42 G CA 0.230 45.393 45.100 0.106 0.000 0.707 42 G HN 0.292 8.691 8.290 0.181 0.000 0.497 43 H N 1.605 120.640 119.070 -0.059 0.000 2.336 43 H HA 0.155 4.677 4.556 -0.057 0.000 0.307 43 H C -0.318 174.926 175.328 -0.140 0.000 1.056 43 H CA 1.328 57.314 56.048 -0.104 0.000 1.471 43 H CB 3.345 33.002 29.762 -0.175 0.000 1.502 43 H HN 0.177 8.496 8.280 0.170 0.062 0.630 44 G N -3.164 105.502 108.800 -0.223 0.000 2.368 44 G HA2 -0.013 3.617 3.960 -0.551 0.000 0.269 44 G HA3 -0.013 3.781 3.960 -0.278 0.000 0.269 44 G C -2.938 171.110 174.900 -1.421 0.000 1.291 44 G CA -0.265 44.461 45.100 -0.622 0.000 0.903 44 G HN -0.239 7.868 8.290 -0.305 0.000 0.483 45 L N 1.181 121.676 121.223 -1.214 0.000 2.426 45 L HA -0.021 3.611 4.340 -1.180 0.000 0.271 45 L C -1.044 175.484 176.870 -0.570 0.000 1.169 45 L CA 0.833 55.170 54.840 -0.838 0.000 0.836 45 L CB 1.116 43.085 42.059 -0.150 0.000 1.112 45 L HN 0.366 8.226 8.230 -0.617 0.000 0.465 46 A N 4.343 126.967 122.820 -0.326 0.000 2.507 46 A HA 0.694 5.039 4.320 -0.348 -0.234 0.284 46 A C -2.055 175.536 177.584 0.011 0.000 1.281 46 A CA -1.450 50.453 52.037 -0.224 0.000 0.744 46 A CB 3.176 22.050 19.000 -0.211 0.000 1.332 46 A HN 0.526 8.477 8.150 -0.158 0.104 0.454 47 c N -2.896 115.771 118.600 0.112 0.000 2.710 47 c HA 0.262 4.939 4.570 0.179 0.000 0.367 47 c C -1.528 172.752 174.090 0.317 0.000 1.315 47 c CA 0.115 56.546 56.329 0.170 0.000 1.764 47 c CB 4.094 46.641 42.510 0.062 0.000 2.182 47 c HN -0.112 8.183 8.230 0.108 0.000 0.491 48 W N 0.653 122.007 121.300 0.090 0.000 3.033 48 W HA 0.368 5.219 4.660 0.025 -0.176 0.336 48 W C -2.993 173.531 176.519 0.009 0.000 1.173 48 W CA -1.235 56.133 57.345 0.038 0.000 1.185 48 W CB 3.213 32.663 29.460 -0.017 0.000 1.425 48 W HN 0.677 8.939 8.180 0.287 0.090 0.536 49 c N 4.004 122.208 118.600 -0.660 0.000 3.090 49 c HA 0.485 5.093 4.570 -0.168 -0.139 0.305 49 c C -1.940 171.813 174.090 -0.561 0.000 1.292 49 c CA -0.749 55.343 56.329 -0.395 0.000 1.482 49 c CB 4.243 46.589 42.510 -0.274 0.000 1.897 49 c HN 0.407 7.773 8.230 -1.439 0.000 0.469 50 N N 0.457 119.049 118.700 -0.180 0.000 2.258 50 N HA 0.303 5.065 4.740 -0.159 -0.117 0.299 50 N C -1.240 174.227 175.510 -0.072 0.000 1.047 50 N CA -0.365 52.644 53.050 -0.068 0.000 0.814 50 N CB 3.828 42.404 38.487 0.149 0.000 1.413 50 N HN 0.398 8.715 8.380 -0.106 0.000 0.478 51 A N -0.399 122.377 122.820 -0.073 0.000 2.971 51 A HA -0.368 3.962 4.320 -0.046 -0.038 0.280 51 A C -1.505 176.039 177.584 -0.068 0.000 1.430 51 A CA 0.773 52.779 52.037 -0.051 0.000 0.749 51 A CB -1.891 17.096 19.000 -0.022 0.000 1.038 51 A HN 0.412 8.706 8.150 -0.090 -0.197 0.510 52 L N -0.473 120.691 121.223 -0.097 0.000 2.350 52 L HA 0.347 4.797 4.340 -0.076 -0.156 0.275 52 L C -1.481 175.349 176.870 -0.067 0.000 1.099 52 L CA -2.751 52.036 54.840 -0.089 0.000 0.808 52 L CB 1.061 43.051 42.059 -0.115 0.000 1.149 52 L HN -0.169 7.988 8.230 -0.123 0.000 0.442 53 P HA 0.013 4.411 4.420 -0.036 0.000 0.272 53 P C -0.125 177.150 177.300 -0.042 0.000 1.240 53 P CA -0.159 62.917 63.100 -0.040 0.000 0.791 53 P CB 0.576 32.257 31.700 -0.032 0.000 0.978 54 D N -0.815 119.565 120.400 -0.034 0.000 2.309 54 D HA -0.286 4.332 4.640 -0.036 0.000 0.212 54 D C -0.018 176.264 176.300 -0.030 0.000 0.968 54 D CA 2.625 56.606 54.000 -0.031 0.000 0.882 54 D CB -0.327 40.459 40.800 -0.023 0.000 0.918 54 D HN 0.278 8.631 8.370 -0.029 0.000 0.503 55 N N -3.702 114.981 118.700 -0.029 0.000 2.398 55 N HA -0.139 4.586 4.740 -0.024 0.000 0.188 55 N C -0.093 175.398 175.510 -0.032 0.000 1.122 55 N CA 0.235 53.269 53.050 -0.026 0.000 0.866 55 N CB 0.251 38.725 38.487 -0.022 0.000 0.970 55 N HN -0.445 7.867 8.380 -0.029 0.050 0.462 56 V N 1.621 121.511 119.914 -0.040 0.000 2.863 56 V HA 0.035 4.130 4.120 -0.042 0.000 0.307 56 V C -0.880 175.182 176.094 -0.053 0.000 1.061 56 V CA 0.069 62.340 62.300 -0.048 0.000 1.024 56 V CB 0.995 32.784 31.823 -0.056 0.000 1.049 56 V HN -0.458 7.541 8.190 -0.043 0.165 0.471 57 G N 1.710 110.474 108.800 -0.060 0.000 2.659 57 G HA2 0.519 4.444 3.960 -0.059 0.000 0.296 57 G HA3 0.519 4.447 3.960 -0.054 0.000 0.296 57 G C -2.112 172.739 174.900 -0.081 0.000 1.369 57 G CA -0.790 44.273 45.100 -0.062 0.000 0.937 57 G HN -0.171 8.081 8.290 -0.063 0.000 0.485 58 I N -4.319 116.199 120.570 -0.086 0.000 4.031 58 I HA 0.658 4.757 4.170 -0.119 0.000 0.263 58 I C -0.907 175.143 176.117 -0.112 0.000 1.059 58 I CA -2.497 58.740 61.300 -0.105 0.000 1.413 58 I CB 2.436 40.370 38.000 -0.110 0.000 1.218 58 I HN -0.231 7.936 8.210 -0.072 0.000 0.398 59 I N -0.203 120.294 120.570 -0.121 0.000 2.754 59 I HA 0.029 4.219 4.170 -0.230 -0.158 0.285 59 I C -0.319 175.753 176.117 -0.075 0.000 1.166 59 I CA -0.217 60.979 61.300 -0.173 0.000 1.417 59 I CB -1.216 36.634 38.000 -0.249 0.000 1.382 59 I HN -0.462 7.690 8.210 -0.097 0.000 0.588 60 V N 2.733 122.633 119.914 -0.024 0.000 3.159 60 V HA 0.360 4.498 4.120 0.029 0.000 0.308 60 V C -1.999 174.171 176.094 0.126 0.000 1.190 60 V CA -2.092 60.232 62.300 0.040 0.000 1.037 60 V CB 3.850 35.699 31.823 0.044 0.000 1.060 60 V HN -0.023 8.157 8.190 -0.018 0.000 0.437 61 E N 0.818 121.089 120.200 0.119 0.000 2.407 61 E HA 0.035 4.615 4.350 0.152 -0.139 0.279 61 E C -1.261 175.381 176.600 0.070 0.000 1.012 61 E CA -0.707 55.776 56.400 0.139 0.000 0.800 61 E CB 3.214 33.022 29.700 0.180 0.000 1.276 61 E HN -0.160 8.248 8.360 0.079 0.000 0.452 62 G N 3.043 111.868 108.800 0.041 0.000 3.465 62 G HA2 -0.221 3.749 3.960 0.017 0.000 0.196 62 G HA3 -0.221 3.754 3.960 0.026 0.000 0.196 62 G C -1.454 173.451 174.900 0.009 0.000 1.170 62 G CA -0.125 44.988 45.100 0.023 0.000 0.887 62 G HN 0.227 8.535 8.290 0.030 0.000 0.444 63 E N 0.846 121.058 120.200 0.020 0.000 3.341 63 E HA 0.260 4.599 4.350 -0.018 0.000 0.310 63 E C -1.844 174.750 176.600 -0.010 0.000 0.616 63 E CA -1.336 55.066 56.400 0.003 0.000 2.067 63 E CB 1.912 31.620 29.700 0.014 0.000 2.001 63 E HN -0.372 8.215 8.360 0.045 -0.200 0.503 64 K N -3.213 117.184 120.400 -0.004 0.000 2.556 64 K HA 0.182 4.371 4.320 -0.217 0.000 0.289 64 K C -2.251 174.374 176.600 0.041 0.000 1.040 64 K CA -1.013 55.224 56.287 -0.083 0.000 0.894 64 K CB 2.228 34.675 32.500 -0.089 0.000 1.547 64 K HN 0.061 8.345 8.250 0.057 0.000 0.417 65 c N 1.873 120.481 118.600 0.015 0.000 2.601 65 c HA 0.258 5.176 4.570 0.102 -0.288 0.409 65 c C -0.814 173.349 174.090 0.122 0.000 1.293 65 c CA -0.539 55.834 56.329 0.073 0.000 2.101 65 c CB -1.198 41.337 42.510 0.041 0.000 2.639 65 c HN 0.174 8.359 8.230 -0.074 0.000 0.592 66 H N 7.180 126.242 119.070 -0.013 0.000 3.008 66 H HA 0.356 4.903 4.556 -0.014 0.000 0.354 66 H C -2.623 172.694 175.328 -0.018 0.000 1.252 66 H CA -1.510 54.529 56.048 -0.015 0.000 1.117 66 H CB 2.476 32.229 29.762 -0.015 0.000 1.857 66 H HN 0.131 8.298 8.280 -0.188 0.000 0.547 67 S N 0.000 115.645 115.700 -0.091 0.000 2.498 67 S HA 0.000 4.347 4.470 -0.205 0.000 0.327 67 S CA 0.000 58.119 58.200 -0.135 0.000 1.107 67 S CB 0.000 63.122 63.200 -0.131 0.000 0.593 67 S HN 0.000 8.336 8.310 0.044 0.000 0.517