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 2jne_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELHCPQCQH VLDQDNGHAR CRSCGEFIEM KALCPDCHQP LQVLKACGAV DATA SEQUENCE DYFCQHGHGL ISKKRVEFVL A 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 4.505 4.480 0.042 0.000 0.000 1 M C 0.000 176.243 176.300 -0.095 0.000 0.000 1 M CA 0.000 55.287 55.300 -0.021 0.000 0.000 1 M CB 0.000 32.569 32.600 -0.052 0.000 0.000 2 E N -2.936 117.204 120.200 -0.099 0.000 6.574 2 E HA -0.374 3.933 4.350 -0.072 0.000 0.171 2 E C -1.106 175.352 176.600 -0.235 0.000 1.464 2 E CA 0.994 57.331 56.400 -0.105 0.000 2.498 2 E CB -0.651 29.033 29.700 -0.027 0.000 1.837 2 E HN -0.247 8.071 8.360 -0.069 0.000 0.466 3 L N 0.782 121.911 121.223 -0.157 0.000 2.322 3 L HA 0.342 4.529 4.340 -0.255 0.000 0.279 3 L C -0.510 176.307 176.870 -0.089 0.000 1.036 3 L CA -0.896 53.843 54.840 -0.168 0.000 0.807 3 L CB 1.503 43.525 42.059 -0.063 0.000 1.226 3 L HN 0.255 8.440 8.230 -0.074 0.000 0.433 4 H N -1.171 117.899 119.070 0.001 0.000 2.616 4 H HA 0.824 5.638 4.556 0.016 -0.249 0.353 4 H C 0.167 175.497 175.328 0.003 0.000 1.170 4 H CA -2.451 53.599 56.048 0.002 0.000 1.212 4 H CB 2.925 32.678 29.762 -0.015 0.000 1.653 4 H HN -0.138 8.081 8.280 -0.102 0.000 0.537 5 C N 1.922 121.312 119.300 0.151 0.000 2.644 5 C HA 0.169 4.664 4.460 0.058 0.000 0.417 5 C C 0.313 175.338 174.990 0.058 0.000 1.304 5 C CA -2.437 56.627 59.018 0.078 0.000 2.035 5 C CB -0.616 27.164 27.740 0.066 0.000 2.673 5 C HN 0.418 8.822 8.230 0.165 -0.074 0.602 6 P HA 0.013 4.449 4.420 0.027 0.000 0.244 6 P C -1.901 175.410 177.300 0.018 0.000 1.632 6 P CA 0.979 64.094 63.100 0.025 0.000 0.944 6 P CB -0.552 31.157 31.700 0.016 0.000 1.569 7 Q N -2.252 117.560 119.800 0.021 0.000 1.683 7 Q HA -0.032 4.316 4.340 0.013 0.000 0.146 7 Q C -0.783 175.231 176.000 0.024 0.000 0.513 7 Q CA 0.565 56.379 55.803 0.018 0.000 0.826 7 Q CB 0.614 29.362 28.738 0.017 0.000 0.916 7 Q HN -0.100 8.064 8.270 0.028 0.123 0.218 8 C N 0.794 120.116 119.300 0.036 0.000 3.057 8 C HA 0.340 4.832 4.460 0.054 0.000 0.563 8 C C -0.037 175.001 174.990 0.079 0.000 1.129 8 C CA -3.141 55.912 59.018 0.058 0.000 1.284 8 C CB -2.950 24.825 27.740 0.058 0.000 1.532 8 C HN 0.184 8.435 8.230 0.034 0.000 0.631 9 Q N 2.910 122.728 119.800 0.028 0.000 2.413 9 Q HA -0.395 4.117 4.340 0.002 -0.171 0.298 9 Q C -0.531 175.387 176.000 -0.137 0.000 1.186 9 Q CA 1.291 57.068 55.803 -0.043 0.000 1.014 9 Q CB -0.862 27.815 28.738 -0.102 0.000 1.130 9 Q HN -0.119 8.094 8.270 0.016 0.066 0.410 10 H N 1.728 120.749 119.070 -0.081 0.000 2.917 10 H HA 0.162 4.573 4.556 -0.241 0.000 0.269 10 H C -1.699 173.650 175.328 0.034 0.000 1.488 10 H CA -0.849 55.136 56.048 -0.105 0.000 1.173 10 H CB 4.035 33.769 29.762 -0.046 0.000 1.868 10 H HN -0.448 7.952 8.280 0.079 -0.072 0.600 11 V N 0.250 120.324 119.914 0.267 0.000 2.637 11 V HA -0.064 4.444 4.120 0.413 -0.140 0.296 11 V C -0.538 175.652 176.094 0.160 0.000 1.046 11 V CA 1.445 63.903 62.300 0.263 0.000 1.066 11 V CB 0.418 32.358 31.823 0.195 0.000 0.968 11 V HN 0.307 8.687 8.190 0.317 0.000 0.483 12 L N 6.420 127.716 121.223 0.122 0.000 2.260 12 L HA 0.046 4.421 4.340 0.058 0.000 0.289 12 L C -1.109 175.783 176.870 0.037 0.000 1.057 12 L CA -0.909 53.967 54.840 0.060 0.000 0.811 12 L CB 0.320 42.397 42.059 0.030 0.000 1.184 12 L HN 0.298 8.611 8.230 0.137 0.000 0.429 13 D N 5.797 126.218 120.400 0.034 0.000 2.402 13 D HA 0.001 4.657 4.640 0.028 0.000 0.235 13 D C -1.516 174.790 176.300 0.011 0.000 1.226 13 D CA -0.106 53.910 54.000 0.028 0.000 0.918 13 D CB 0.858 41.681 40.800 0.037 0.000 1.043 13 D HN 0.503 8.897 8.370 0.039 0.000 0.506 14 Q N 4.425 124.220 119.800 -0.007 0.000 2.271 14 Q HA 0.449 4.941 4.340 -0.054 -0.184 0.258 14 Q C -0.966 175.015 176.000 -0.032 0.000 0.936 14 Q CA -0.237 55.541 55.803 -0.043 0.000 0.909 14 Q CB 2.681 31.377 28.738 -0.070 0.000 1.253 14 Q HN 0.028 8.297 8.270 -0.001 0.000 0.440 15 D N 3.042 123.421 120.400 -0.036 0.000 2.831 15 D HA 0.269 4.907 4.640 -0.003 0.000 0.240 15 D C -1.744 174.527 176.300 -0.049 0.000 1.183 15 D CA -1.352 52.644 54.000 -0.008 0.000 1.079 15 D CB 3.370 44.191 40.800 0.036 0.000 1.262 15 D HN 0.743 8.977 8.370 -0.041 0.111 0.634 16 N N -1.739 116.983 118.700 0.037 0.000 2.406 16 N HA -0.209 4.535 4.740 0.007 0.000 0.274 16 N C 0.343 175.871 175.510 0.031 0.000 1.249 16 N CA 0.351 53.439 53.050 0.064 0.000 0.951 16 N CB -1.176 37.422 38.487 0.184 0.000 1.241 16 N HN 0.167 8.589 8.380 0.069 0.000 0.485 17 G N 2.706 111.261 108.800 -0.409 0.000 2.166 17 G HA2 -0.539 2.736 3.960 -1.142 0.000 0.260 17 G HA3 -0.539 3.262 3.960 -0.265 0.000 0.260 17 G C -1.493 173.022 174.900 -0.641 0.000 0.986 17 G CA 1.184 45.931 45.100 -0.588 0.000 0.683 17 G HN 0.389 8.254 8.290 -0.709 0.000 0.527 18 H N -0.013 118.895 119.070 -0.270 0.000 2.771 18 H HA 0.374 4.801 4.556 -0.214 0.000 0.361 18 H C -2.856 172.364 175.328 -0.180 0.000 1.108 18 H CA -0.646 55.298 56.048 -0.173 0.000 1.201 18 H CB 3.422 33.177 29.762 -0.011 0.000 1.681 18 H HN -0.819 7.179 8.280 -0.203 0.160 0.534 19 A N 3.469 126.225 122.820 -0.106 0.000 2.522 19 A HA 0.850 5.368 4.320 -0.042 -0.223 0.285 19 A C -1.731 175.813 177.584 -0.067 0.000 1.198 19 A CA -1.218 50.766 52.037 -0.088 0.000 0.742 19 A CB 2.156 21.081 19.000 -0.124 0.000 1.176 19 A HN 0.994 9.022 8.150 -0.204 0.000 0.444 20 R N 2.936 123.459 120.500 0.038 0.000 2.297 20 R HA 0.295 4.692 4.340 0.095 0.000 0.308 20 R C -0.776 175.560 176.300 0.059 0.000 1.029 20 R CA -1.655 54.504 56.100 0.099 0.000 0.929 20 R CB 1.832 32.243 30.300 0.185 0.000 1.046 20 R HN 0.371 8.674 8.270 0.055 0.000 0.461 21 C N 5.444 124.778 119.300 0.057 0.000 2.573 21 C HA 0.100 4.589 4.460 0.048 0.000 0.369 21 C C 0.205 175.215 174.990 0.032 0.000 1.205 21 C CA 0.378 59.423 59.018 0.045 0.000 1.535 21 C CB -2.201 25.564 27.740 0.042 0.000 2.159 21 C HN 0.563 8.734 8.230 0.069 0.100 0.558 22 R N 4.668 125.187 120.500 0.031 0.000 2.491 22 R HA -0.091 4.250 4.340 0.002 0.000 0.283 22 R C -0.702 175.569 176.300 -0.048 0.000 1.072 22 R CA 1.145 57.248 56.100 0.006 0.000 1.048 22 R CB 0.250 30.563 30.300 0.022 0.000 0.983 22 R HN -0.273 8.024 8.270 0.044 0.000 0.450 23 S N -1.488 114.152 115.700 -0.100 0.000 2.450 23 S HA -0.222 4.136 4.470 -0.185 0.000 0.248 23 S C -0.205 174.218 174.600 -0.295 0.000 1.240 23 S CA 2.132 60.186 58.200 -0.244 0.000 1.532 23 S CB -1.505 61.454 63.200 -0.401 0.000 1.941 23 S HN 0.499 8.770 8.310 -0.064 0.000 0.623 24 C N -1.413 117.794 119.300 -0.155 0.000 2.568 24 C HA -0.045 4.346 4.460 -0.115 0.000 0.284 24 C C 1.290 176.258 174.990 -0.036 0.000 1.338 24 C CA 0.735 59.703 59.018 -0.082 0.000 1.724 24 C CB 1.333 29.070 27.740 -0.005 0.000 2.131 24 C HN -0.530 7.410 8.230 -0.095 0.233 0.513 25 G N -0.989 107.806 108.800 -0.009 0.000 2.259 25 G HA2 -0.323 3.645 3.960 0.013 0.000 0.217 25 G HA3 -0.323 3.640 3.960 0.005 0.000 0.217 25 G C -1.378 173.555 174.900 0.054 0.000 1.001 25 G CA 0.085 45.194 45.100 0.015 0.000 0.627 25 G HN 0.294 8.472 8.290 -0.006 0.109 0.501 26 E N 0.220 120.456 120.200 0.059 0.000 2.404 26 E HA 0.049 4.458 4.350 0.099 0.000 0.261 26 E C -1.583 175.111 176.600 0.156 0.000 1.074 26 E CA -0.927 55.527 56.400 0.090 0.000 0.917 26 E CB 1.143 30.876 29.700 0.055 0.000 0.965 26 E HN -0.295 8.002 8.360 0.037 0.085 0.433 27 F N 4.091 124.051 119.950 0.016 0.000 2.467 27 F HA 0.270 4.812 4.527 0.025 0.000 0.336 27 F C -1.605 174.213 175.800 0.031 0.000 1.123 27 F CA -0.996 57.019 58.000 0.025 0.000 0.964 27 F CB 2.122 41.138 39.000 0.026 0.000 1.136 27 F HN -0.040 8.398 8.300 0.230 0.000 0.447 28 I N 7.348 127.493 120.570 -0.709 0.000 2.545 28 I HA 0.303 4.172 4.170 -0.501 0.000 0.292 28 I C -2.303 173.344 176.117 -0.784 0.000 1.040 28 I CA -0.947 59.991 61.300 -0.604 0.000 1.068 28 I CB 4.286 42.126 38.000 -0.267 0.000 1.251 28 I HN 0.235 8.108 8.210 -0.563 0.000 0.424 29 E N 5.932 125.785 120.200 -0.578 0.000 2.207 29 E HA 0.288 4.334 4.350 -0.507 0.000 0.270 29 E C -1.568 174.853 176.600 -0.299 0.000 0.927 29 E CA -1.341 54.794 56.400 -0.441 0.000 0.799 29 E CB 2.949 32.489 29.700 -0.265 0.000 1.172 29 E HN 0.323 8.419 8.360 -0.439 0.000 0.404 30 M N 2.762 122.167 119.600 -0.325 0.000 2.530 30 M HA 0.509 5.021 4.480 -0.112 -0.099 0.307 30 M C -0.584 175.683 176.300 -0.056 0.000 1.161 30 M CA -1.059 54.137 55.300 -0.173 0.000 0.903 30 M CB 4.135 36.607 32.600 -0.214 0.000 1.711 30 M HN 0.262 8.260 8.290 -0.485 0.000 0.451 31 K N 0.697 121.136 120.400 0.064 0.000 2.172 31 K HA 0.212 4.582 4.320 0.083 0.000 0.276 31 K C -1.034 175.693 176.600 0.210 0.000 1.013 31 K CA -1.232 55.120 56.287 0.108 0.000 0.913 31 K CB 1.740 34.277 32.500 0.063 0.000 1.055 31 K HN 0.551 8.835 8.250 0.056 0.000 0.461 32 A N 5.467 128.381 122.820 0.156 0.000 2.391 32 A HA 0.210 4.374 4.320 -0.261 0.000 0.316 32 A C -1.746 175.779 177.584 -0.098 0.000 1.381 32 A CA -0.841 51.167 52.037 -0.048 0.000 0.998 32 A CB -0.109 18.869 19.000 -0.036 0.000 1.147 32 A HN 0.555 8.793 8.150 0.147 0.000 0.545 33 L N 3.179 124.304 121.223 -0.163 0.000 2.331 33 L HA 0.585 5.036 4.340 -0.058 -0.146 0.275 33 L C -0.772 175.981 176.870 -0.195 0.000 1.022 33 L CA -2.134 52.637 54.840 -0.115 0.000 0.812 33 L CB 3.276 45.304 42.059 -0.052 0.000 1.257 33 L HN 0.581 8.670 8.230 -0.235 0.000 0.435 34 C N 4.345 123.551 119.300 -0.157 0.000 2.566 34 C HA 0.263 4.598 4.460 -0.208 0.000 0.393 34 C C -0.597 174.216 174.990 -0.295 0.000 1.309 34 C CA -1.747 57.155 59.018 -0.194 0.000 1.801 34 C CB 0.202 27.871 27.740 -0.117 0.000 2.493 34 C HN 0.390 8.560 8.230 -0.099 0.000 0.575 35 P HA -0.236 3.897 4.420 -0.478 0.000 0.216 35 P C -0.820 176.194 177.300 -0.477 0.000 1.154 35 P CA 2.453 65.309 63.100 -0.406 0.000 0.865 35 P CB 0.111 31.643 31.700 -0.281 0.000 0.789 36 D N -5.624 114.557 120.400 -0.366 0.000 2.340 36 D HA -0.013 4.462 4.640 -0.275 0.000 0.220 36 D C 0.519 176.677 176.300 -0.236 0.000 1.039 36 D CA 0.331 54.139 54.000 -0.320 0.000 0.866 36 D CB -0.383 40.155 40.800 -0.437 0.000 0.913 36 D HN 0.091 8.239 8.370 -0.340 0.018 0.523 37 C N -2.846 116.301 119.300 -0.255 0.000 2.683 37 C HA 0.181 4.532 4.460 -0.182 0.000 0.491 37 C C 0.248 175.191 174.990 -0.078 0.000 1.342 37 C CA 0.625 59.533 59.018 -0.183 0.000 2.476 37 C CB 1.742 29.373 27.740 -0.183 0.000 3.150 37 C HN 0.112 7.936 8.230 -0.333 0.207 0.551 38 H N -3.616 115.403 119.070 -0.085 0.000 3.211 38 H HA -0.473 4.045 4.556 -0.063 0.000 0.240 38 H C -1.324 173.984 175.328 -0.033 0.000 1.148 38 H CA 1.483 57.495 56.048 -0.059 0.000 1.160 38 H CB -1.973 27.758 29.762 -0.052 0.000 1.232 38 H HN 0.707 8.665 8.280 -0.345 0.115 0.321 39 Q N -2.193 117.635 119.800 0.047 0.000 2.226 39 Q HA 0.456 4.846 4.340 0.083 0.000 0.256 39 Q C -2.071 173.960 176.000 0.052 0.000 0.962 39 Q CA -2.879 52.968 55.803 0.072 0.000 0.887 39 Q CB 0.753 29.569 28.738 0.131 0.000 1.282 39 Q HN -0.137 8.041 8.270 -0.015 0.083 0.449 40 P HA 0.073 4.686 4.420 0.044 -0.166 0.269 40 P C -0.632 176.708 177.300 0.068 0.000 1.209 40 P CA -0.055 63.081 63.100 0.060 0.000 0.776 40 P CB 0.695 32.439 31.700 0.072 0.000 0.876 41 L N 0.581 121.848 121.223 0.074 0.000 2.399 41 L HA 0.052 4.504 4.340 0.066 -0.073 0.266 41 L C 0.086 177.055 176.870 0.165 0.000 1.114 41 L CA -0.682 54.223 54.840 0.108 0.000 0.804 41 L CB 1.036 43.178 42.059 0.139 0.000 1.146 41 L HN 0.194 8.463 8.230 0.065 0.000 0.451 42 Q N 2.510 122.423 119.800 0.189 0.000 2.323 42 Q HA 0.036 4.471 4.340 0.159 0.000 0.257 42 Q C -0.954 175.154 176.000 0.179 0.000 1.022 42 Q CA -1.176 54.749 55.803 0.203 0.000 0.919 42 Q CB 0.259 29.175 28.738 0.296 0.000 1.220 42 Q HN 0.719 8.991 8.270 0.176 0.103 0.427 43 V N 9.134 129.123 119.914 0.126 0.000 2.381 43 V HA -0.156 4.058 4.120 -0.030 -0.113 0.257 43 V C -0.429 175.655 176.094 -0.017 0.000 1.057 43 V CA 0.377 62.700 62.300 0.038 0.000 1.013 43 V CB -0.712 31.154 31.823 0.072 0.000 1.069 43 V HN 0.440 8.708 8.190 0.129 0.000 0.484 44 L N 9.655 130.837 121.223 -0.068 0.000 2.342 44 L HA 0.111 4.428 4.340 -0.038 0.000 0.285 44 L C -0.857 175.959 176.870 -0.090 0.000 1.095 44 L CA -0.638 54.164 54.840 -0.065 0.000 0.843 44 L CB -0.830 41.191 42.059 -0.063 0.000 1.201 44 L HN 0.909 8.976 8.230 -0.110 0.097 0.445 45 K N 5.499 125.865 120.400 -0.056 0.000 2.264 45 K HA 0.140 4.421 4.320 -0.065 0.000 0.277 45 K C -0.575 176.002 176.600 -0.038 0.000 1.067 45 K CA -0.063 56.196 56.287 -0.047 0.000 0.900 45 K CB 0.399 32.886 32.500 -0.022 0.000 1.124 45 K HN 0.386 8.613 8.250 -0.038 0.000 0.469 46 A N 6.189 128.985 122.820 -0.040 0.000 2.708 46 A HA 0.193 4.497 4.320 -0.028 0.000 0.293 46 A C 0.100 177.672 177.584 -0.020 0.000 1.303 46 A CA -0.398 51.621 52.037 -0.030 0.000 0.949 46 A CB -0.380 18.601 19.000 -0.031 0.000 1.121 46 A HN 0.900 9.021 8.150 -0.048 0.000 0.542 47 C N -2.432 116.858 119.300 -0.016 0.000 5.885 47 C HA -0.352 4.104 4.460 -0.007 0.000 0.328 47 C C 1.094 176.080 174.990 -0.006 0.000 2.433 47 C CA 2.201 61.213 59.018 -0.009 0.000 2.197 47 C CB -1.266 26.469 27.740 -0.008 0.000 3.236 47 C HN 0.099 8.227 8.230 -0.019 0.091 0.260 48 G N 0.781 109.577 108.800 -0.006 0.000 2.408 48 G HA2 -0.097 3.864 3.960 0.002 0.000 0.213 48 G HA3 -0.097 3.863 3.960 -0.001 0.000 0.213 48 G C -1.443 173.456 174.900 -0.002 0.000 1.177 48 G CA 0.091 45.191 45.100 -0.001 0.000 0.802 48 G HN 0.186 8.424 8.290 -0.008 0.047 0.533 49 A N 0.090 122.904 122.820 -0.010 0.000 2.312 49 A HA 0.413 4.731 4.320 -0.004 0.000 0.328 49 A C -1.933 175.624 177.584 -0.045 0.000 1.158 49 A CA -0.747 51.281 52.037 -0.016 0.000 0.821 49 A CB 1.757 20.750 19.000 -0.011 0.000 1.170 49 A HN -0.557 7.585 8.150 -0.013 0.000 0.490 50 V N 1.622 121.490 119.914 -0.076 0.000 2.483 50 V HA 0.745 5.003 4.120 -0.152 -0.229 0.297 50 V C -1.118 174.795 176.094 -0.301 0.000 1.027 50 V CA -1.465 60.726 62.300 -0.182 0.000 0.855 50 V CB 2.469 34.168 31.823 -0.206 0.000 0.995 50 V HN 0.249 8.411 8.190 -0.047 0.000 0.424 51 D N 6.865 127.100 120.400 -0.276 0.000 2.181 51 D HA 0.278 4.828 4.640 -0.149 0.000 0.248 51 D C -1.517 174.589 176.300 -0.323 0.000 1.020 51 D CA -1.286 52.589 54.000 -0.208 0.000 0.891 51 D CB 3.509 44.285 40.800 -0.041 0.000 1.187 51 D HN 0.706 8.852 8.370 -0.207 0.100 0.443 52 Y N -0.911 119.453 120.300 0.107 0.000 2.402 52 Y HA 0.261 5.032 4.550 0.122 -0.148 0.332 52 Y C -1.346 174.646 175.900 0.153 0.000 0.960 52 Y CA -1.521 56.645 58.100 0.110 0.000 1.228 52 Y CB 0.743 39.237 38.460 0.056 0.000 1.120 52 Y HN 0.456 8.844 8.280 0.180 0.000 0.491 53 F N 5.092 125.115 119.950 0.122 0.000 2.420 53 F HA 0.424 5.001 4.527 0.083 0.000 0.342 53 F C -1.600 174.256 175.800 0.093 0.000 1.113 53 F CA -2.372 55.679 58.000 0.085 0.000 1.059 53 F CB 3.138 42.165 39.000 0.045 0.000 1.128 53 F HN 0.717 9.225 8.300 0.348 0.000 0.475 54 C N 9.788 128.710 119.300 -0.631 0.000 2.428 54 C HA 0.022 4.351 4.460 -0.218 0.000 0.362 54 C C -0.725 173.806 174.990 -0.765 0.000 1.114 54 C CA -1.011 57.713 59.018 -0.490 0.000 1.473 54 C CB -1.606 25.989 27.740 -0.242 0.000 2.003 54 C HN 0.845 8.726 8.230 -0.582 0.000 0.526 55 Q N 8.407 127.991 119.800 -0.361 0.000 2.409 55 Q HA -0.103 4.129 4.340 -0.180 0.000 0.240 55 Q C -0.653 175.301 176.000 -0.077 0.000 1.226 55 Q CA 1.256 56.970 55.803 -0.149 0.000 0.895 55 Q CB -0.295 28.476 28.738 0.055 0.000 1.491 55 Q HN 0.480 8.650 8.270 -0.167 0.000 0.509 56 H N 3.358 122.297 119.070 -0.218 0.000 1.799 56 H HA 0.001 4.478 4.556 -0.131 0.000 0.115 56 H C -0.577 174.570 175.328 -0.302 0.000 0.912 56 H CA 0.535 56.455 56.048 -0.214 0.000 0.415 56 H CB 1.684 31.315 29.762 -0.218 0.000 0.316 56 H HN 0.059 8.219 8.280 -0.200 0.000 0.210 57 G N 0.059 108.701 108.800 -0.263 0.000 2.678 57 G HA2 -0.180 3.709 3.960 -0.119 0.000 0.175 57 G HA3 -0.180 3.659 3.960 -0.202 0.000 0.175 57 G C -1.355 173.313 174.900 -0.386 0.000 1.078 57 G CA 0.218 45.167 45.100 -0.251 0.000 0.864 57 G HN -0.417 7.686 8.290 -0.312 0.000 0.521 58 H N -1.081 117.921 119.070 -0.114 0.000 3.436 58 H HA 0.181 4.707 4.556 -0.050 0.000 0.244 58 H C -0.146 175.140 175.328 -0.070 0.000 1.009 58 H CA -0.299 55.695 56.048 -0.090 0.000 1.129 58 H CB 2.264 31.956 29.762 -0.117 0.000 1.473 58 H HN -0.110 8.013 8.280 -0.262 0.000 0.510 59 G N -1.104 107.691 108.800 -0.010 0.000 2.337 59 G HA2 -0.235 3.866 3.960 0.233 0.000 0.197 59 G HA3 -0.235 3.790 3.960 0.107 0.000 0.197 59 G C -2.610 172.338 174.900 0.080 0.000 1.238 59 G CA -0.723 44.434 45.100 0.096 0.000 1.119 59 G HN -0.610 7.559 8.290 -0.201 0.000 0.514 60 L N 1.072 122.395 121.223 0.167 0.000 2.307 60 L HA 0.406 5.003 4.340 0.241 -0.112 0.282 60 L C 0.143 177.072 176.870 0.098 0.000 1.051 60 L CA 0.010 54.960 54.840 0.184 0.000 0.804 60 L CB 1.115 43.289 42.059 0.192 0.000 1.197 60 L HN 0.109 8.431 8.230 0.153 0.000 0.431 61 I N 2.902 123.534 120.570 0.104 0.000 2.436 61 I HA 0.251 4.429 4.170 0.015 0.000 0.289 61 I C -1.561 174.613 176.117 0.096 0.000 1.010 61 I CA -2.124 59.203 61.300 0.045 0.000 1.098 61 I CB 1.972 39.953 38.000 -0.032 0.000 1.266 61 I HN 0.953 9.259 8.210 0.160 0.000 0.434 62 S N 3.865 119.595 115.700 0.050 0.000 2.617 62 S HA 0.031 4.620 4.470 0.198 0.000 0.269 62 S C 1.150 175.726 174.600 -0.040 0.000 1.292 62 S CA -1.366 56.883 58.200 0.081 0.000 1.010 62 S CB 1.462 64.697 63.200 0.059 0.000 0.944 62 S HN 0.278 8.597 8.310 0.016 0.000 0.536 63 K N 1.663 122.058 120.400 -0.009 0.000 2.555 63 K HA -0.058 4.016 4.320 -0.411 0.000 0.193 63 K C 0.341 176.916 176.600 -0.041 0.000 1.032 63 K CA 1.840 58.051 56.287 -0.127 0.000 1.004 63 K CB -0.909 31.629 32.500 0.063 0.000 0.804 63 K HN 0.243 8.576 8.250 0.137 0.000 0.496 64 K N -2.668 117.718 120.400 -0.022 0.000 2.374 64 K HA 0.094 4.422 4.320 0.013 0.000 0.196 64 K C 0.124 176.685 176.600 -0.065 0.000 1.023 64 K CA 0.079 56.357 56.287 -0.014 0.000 1.103 64 K CB -0.491 32.016 32.500 0.011 0.000 0.848 64 K HN -0.676 7.499 8.250 -0.005 0.071 0.528 65 R N -2.344 118.085 120.500 -0.118 0.000 2.435 65 R HA 0.049 4.322 4.340 -0.113 0.000 0.221 65 R C -0.006 176.158 176.300 -0.227 0.000 0.885 65 R CA -0.121 55.897 56.100 -0.138 0.000 1.018 65 R CB 2.295 32.532 30.300 -0.104 0.000 1.259 65 R HN -0.330 7.672 8.270 -0.134 0.188 0.597 66 V N 1.838 121.545 119.914 -0.345 0.000 2.999 66 V HA -0.179 3.705 4.120 -0.393 0.000 0.307 66 V C -1.175 174.576 176.094 -0.572 0.000 1.084 66 V CA 0.967 62.954 62.300 -0.521 0.000 1.155 66 V CB 1.083 32.414 31.823 -0.819 0.000 0.975 66 V HN -0.323 7.670 8.190 -0.329 0.000 0.490 67 E N 7.155 127.061 120.200 -0.490 0.000 2.081 67 E HA 0.237 4.421 4.350 -0.278 0.000 0.276 67 E C -1.649 174.750 176.600 -0.336 0.000 0.950 67 E CA -1.688 54.510 56.400 -0.336 0.000 0.776 67 E CB 1.523 31.102 29.700 -0.203 0.000 1.094 67 E HN 0.273 8.372 8.360 -0.436 0.000 0.402 68 F N 6.001 125.903 119.950 -0.081 0.000 2.411 68 F HA 0.857 5.639 4.527 -0.087 -0.308 0.355 68 F C 0.707 176.475 175.800 -0.055 0.000 1.117 68 F CA -1.394 56.558 58.000 -0.080 0.000 1.139 68 F CB 0.703 39.648 39.000 -0.092 0.000 1.120 68 F HN 0.244 8.493 8.300 -0.085 0.000 0.493 69 V N -0.514 119.486 119.914 0.144 0.000 2.994 69 V HA 0.507 4.665 4.120 0.064 0.000 0.318 69 V C -1.564 174.553 176.094 0.038 0.000 1.085 69 V CA -2.635 59.708 62.300 0.072 0.000 0.998 69 V CB 3.280 35.135 31.823 0.052 0.000 1.063 69 V HN 0.537 8.820 8.190 0.155 0.000 0.447 70 L N 1.088 122.316 121.223 0.009 0.000 2.418 70 L HA -0.097 4.218 4.340 -0.041 0.000 0.274 70 L C -0.626 176.231 176.870 -0.020 0.000 1.135 70 L CA 0.096 54.924 54.840 -0.020 0.000 0.870 70 L CB 0.030 42.077 42.059 -0.020 0.000 1.154 70 L HN 0.209 8.447 8.230 0.013 0.000 0.462 71 A N 0.000 122.795 122.820 -0.042 0.000 0.000 71 A HA 0.000 4.314 4.320 -0.011 0.000 0.000 71 A CA 0.000 52.019 52.037 -0.030 0.000 0.000 71 A CB 0.000 18.976 19.000 -0.041 0.000 0.000 71 A HN 0.000 8.107 8.150 -0.072 0.000 0.000