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 1mi2_1_B DATA FIRST_RESID 1 DATA SEQUENCE AVVASELRcQ cLKTLPRVDF KNIQSLSVTP PGPHcAQTEV IATLKGGQKV DATA SEQUENCE cLDPEAPLVQ KIIQKILNKG KAN 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 A HA 0.000 4.319 4.320 -0.002 0.000 0.000 1 A C 0.000 177.583 177.584 -0.002 0.000 0.000 1 A CA 0.000 52.036 52.037 -0.002 0.000 0.000 1 A CB 0.000 18.999 19.000 -0.001 0.000 0.000 2 V N -0.351 119.563 119.914 -0.001 0.000 3.367 2 V HA 0.008 4.128 4.120 -0.001 0.000 0.304 2 V C -0.372 175.721 176.094 -0.002 0.000 1.131 2 V CA -0.340 61.959 62.300 -0.001 0.000 1.233 2 V CB 0.432 32.255 31.823 0.000 0.000 1.021 2 V HN -0.120 8.069 8.190 -0.001 0.000 0.497 3 V N 0.740 120.653 119.914 -0.002 0.000 2.483 3 V HA 0.043 4.161 4.120 -0.004 0.000 0.295 3 V C -0.711 175.382 176.094 -0.001 0.000 1.035 3 V CA -0.037 62.261 62.300 -0.003 0.000 0.896 3 V CB 1.713 33.533 31.823 -0.005 0.000 0.986 3 V HN 0.032 8.222 8.190 -0.001 0.000 0.447 4 A N 6.984 129.804 122.820 -0.000 0.000 2.603 4 A HA 0.197 4.520 4.320 0.005 0.000 0.277 4 A C -1.726 175.861 177.584 0.004 0.000 1.158 4 A CA 0.159 52.198 52.037 0.003 0.000 0.962 4 A CB 0.529 19.531 19.000 0.004 0.000 1.189 4 A HN 0.218 8.367 8.150 -0.002 0.000 0.552 5 S N -1.198 114.501 115.700 -0.001 0.000 2.356 5 S HA 0.173 4.647 4.470 0.007 0.000 0.171 5 S C -1.270 173.319 174.600 -0.018 0.000 1.399 5 S CA -0.437 57.762 58.200 -0.003 0.000 1.225 5 S CB 0.432 63.629 63.200 -0.004 0.000 1.271 5 S HN -0.280 8.027 8.310 -0.004 0.000 0.427 6 E N 4.796 124.986 120.200 -0.017 0.000 4.403 6 E HA 0.122 4.436 4.350 -0.059 0.000 0.229 6 E C -0.495 176.068 176.600 -0.061 0.000 1.038 6 E CA -0.720 55.655 56.400 -0.041 0.000 1.122 6 E CB -0.198 29.489 29.700 -0.022 0.000 2.128 6 E HN -0.145 8.215 8.360 0.000 0.000 0.460 7 L N 1.783 122.988 121.223 -0.030 0.000 2.858 7 L HA -0.053 4.240 4.340 -0.078 0.000 0.243 7 L C -0.491 176.454 176.870 0.126 0.000 1.416 7 L CA 0.565 55.413 54.840 0.014 0.000 1.182 7 L CB -1.954 40.126 42.059 0.034 0.000 1.564 7 L HN 0.241 8.461 8.230 -0.018 0.000 0.436 8 R N -0.392 120.201 120.500 0.154 0.000 1.741 8 R HA -0.035 4.373 4.340 0.114 0.000 0.135 8 R C -0.506 175.971 176.300 0.294 0.000 2.034 8 R CA 1.486 57.689 56.100 0.172 0.000 1.732 8 R CB 1.115 31.475 30.300 0.101 0.000 1.201 8 R HN 0.338 8.564 8.270 0.083 0.094 0.485 9 c N -5.411 113.346 118.600 0.261 0.000 3.922 9 c HA 0.117 4.698 4.570 -0.131 -0.090 0.322 9 c C -0.459 173.747 174.090 0.193 0.000 4.831 9 c CA -0.925 55.471 56.329 0.112 0.000 1.558 9 c CB 1.701 44.219 42.510 0.013 0.000 5.557 9 c HN -0.242 8.103 8.230 0.192 0.000 0.519 10 Q N -0.719 119.129 119.800 0.079 0.000 2.389 10 Q HA -0.029 4.390 4.340 0.131 0.000 0.204 10 Q C -0.962 175.074 176.000 0.060 0.000 0.944 10 Q CA 1.793 57.646 55.803 0.084 0.000 0.908 10 Q CB 1.177 29.936 28.738 0.034 0.000 1.002 10 Q HN 0.342 8.623 8.270 0.018 0.000 0.493 11 c N -3.953 114.677 118.600 0.049 0.000 3.307 11 c HA 0.096 4.687 4.570 0.034 0.000 0.333 11 c C -0.243 173.866 174.090 0.032 0.000 1.291 11 c CA -0.662 55.687 56.329 0.034 0.000 1.273 11 c CB 1.742 44.265 42.510 0.022 0.000 1.580 11 c HN -0.413 7.807 8.230 0.048 0.039 0.481 12 L N 1.151 122.389 121.223 0.026 0.000 2.043 12 L HA -0.272 4.083 4.340 0.026 0.000 0.212 12 L C -0.069 176.813 176.870 0.019 0.000 1.075 12 L CA 2.125 56.979 54.840 0.022 0.000 0.752 12 L CB 0.261 42.330 42.059 0.017 0.000 0.891 12 L HN 0.490 8.733 8.230 0.022 0.000 0.432 13 K N -6.565 113.845 120.400 0.016 0.000 2.234 13 K HA 0.199 4.527 4.320 0.013 0.000 0.263 13 K C -1.951 174.657 176.600 0.013 0.000 1.006 13 K CA -1.244 55.051 56.287 0.014 0.000 0.854 13 K CB 2.416 34.923 32.500 0.013 0.000 1.497 13 K HN -0.312 7.939 8.250 0.016 0.008 0.417 14 T N -3.346 111.216 114.554 0.013 0.000 2.830 14 T HA 0.407 4.971 4.350 0.014 -0.206 0.322 14 T C -1.016 173.696 174.700 0.020 0.000 1.501 14 T CA -1.182 60.927 62.100 0.015 0.000 1.036 14 T CB 2.213 71.088 68.868 0.012 0.000 1.379 14 T HN -0.188 8.060 8.240 0.013 0.000 0.493 15 L N 0.353 121.592 121.223 0.025 0.000 2.325 15 L HA 0.528 4.887 4.340 0.033 0.000 0.278 15 L C -1.049 175.851 176.870 0.051 0.000 1.023 15 L CA -2.357 52.505 54.840 0.037 0.000 0.811 15 L CB 0.732 42.815 42.059 0.041 0.000 1.249 15 L HN 0.203 8.447 8.230 0.023 0.000 0.431 16 P HA -0.001 4.456 4.420 0.061 0.000 0.240 16 P C -1.241 176.132 177.300 0.121 0.000 1.190 16 P CA 1.251 64.390 63.100 0.066 0.000 0.781 16 P CB 0.355 32.080 31.700 0.040 0.000 0.931 17 R N -2.868 117.721 120.500 0.149 0.000 2.714 17 R HA 0.149 4.793 4.340 0.507 0.000 0.214 17 R C -1.696 174.770 176.300 0.277 0.000 1.474 17 R CA -1.136 55.151 56.100 0.311 0.000 1.435 17 R CB 0.074 30.469 30.300 0.158 0.000 1.517 17 R HN -0.551 7.733 8.270 0.109 0.050 0.748 18 V N -0.184 119.825 119.914 0.158 0.000 3.393 18 V HA -0.326 3.836 4.120 0.070 0.000 0.296 18 V C 0.227 176.388 176.094 0.111 0.000 1.204 18 V CA -0.391 61.959 62.300 0.083 0.000 1.323 18 V CB -0.054 31.777 31.823 0.014 0.000 1.017 18 V HN -0.144 8.120 8.190 0.124 0.000 0.511 19 D N 1.148 121.589 120.400 0.069 0.000 3.572 19 D HA -0.339 4.359 4.640 0.098 0.000 0.255 19 D C 0.214 176.568 176.300 0.090 0.000 1.330 19 D CA 0.944 54.991 54.000 0.077 0.000 1.584 19 D CB -1.352 39.468 40.800 0.034 0.000 1.218 19 D HN 0.049 8.447 8.370 0.046 0.000 0.598 20 F N 4.610 124.560 119.950 0.000 0.000 2.025 20 F HA -0.564 3.938 4.527 0.000 0.025 0.297 20 F C 1.544 177.344 175.800 0.000 0.000 1.171 20 F CA 3.937 61.937 58.000 0.000 0.000 1.204 20 F CB 0.079 39.079 39.000 0.000 0.000 0.948 20 F HN 0.585 9.084 8.300 0.353 0.014 0.512 21 K N -4.489 116.067 120.400 0.260 0.000 2.304 21 K HA -0.471 3.937 4.320 0.147 0.000 0.204 21 K C 1.602 178.226 176.600 0.040 0.000 1.044 21 K CA 3.008 59.374 56.287 0.131 0.000 0.932 21 K CB -1.015 31.551 32.500 0.109 0.000 0.735 21 K HN 0.358 8.815 8.250 0.344 0.000 0.468 22 N N -2.650 116.063 118.700 0.023 0.000 2.368 22 N HA -0.111 4.627 4.740 -0.003 0.000 0.176 22 N C 0.352 175.829 175.510 -0.054 0.000 1.021 22 N CA 0.332 53.377 53.050 -0.009 0.000 0.888 22 N CB 0.646 39.134 38.487 0.003 0.000 0.995 22 N HN -0.479 7.763 8.380 0.052 0.169 0.437 23 I N 1.497 121.999 120.570 -0.112 0.000 3.388 23 I HA -0.276 3.982 4.170 -0.137 -0.170 0.298 23 I C 0.071 176.110 176.117 -0.129 0.000 1.238 23 I CA 0.792 61.988 61.300 -0.174 0.000 1.376 23 I CB -1.356 36.415 38.000 -0.381 0.000 1.470 23 I HN -0.121 7.794 8.210 -0.112 0.228 0.547 24 Q N 7.227 126.976 119.800 -0.084 0.000 2.280 24 Q HA 0.012 4.316 4.340 -0.059 0.000 0.201 24 Q C -0.239 175.725 176.000 -0.060 0.000 0.890 24 Q CA -0.431 55.335 55.803 -0.061 0.000 0.947 24 Q CB 1.390 30.104 28.738 -0.040 0.000 1.081 24 Q HN 0.746 8.910 8.270 -0.073 0.061 0.502 25 S N -3.588 112.067 115.700 -0.074 0.000 2.611 25 S HA 0.152 4.589 4.470 -0.055 0.000 0.270 25 S C -2.323 172.234 174.600 -0.073 0.000 1.131 25 S CA 0.027 58.190 58.200 -0.061 0.000 0.826 25 S CB 1.639 64.814 63.200 -0.043 0.000 1.095 25 S HN -0.560 7.623 8.310 -0.094 0.071 0.461 26 L N 0.070 121.258 121.223 -0.058 0.000 2.469 26 L HA 0.369 4.803 4.340 -0.062 -0.131 0.256 26 L C -1.247 175.602 176.870 -0.035 0.000 1.006 26 L CA -0.002 54.804 54.840 -0.056 0.000 0.832 26 L CB 4.619 46.637 42.059 -0.068 0.000 1.421 26 L HN 0.132 8.334 8.230 -0.047 0.000 0.410 27 S N 2.107 117.791 115.700 -0.028 0.000 2.750 27 S HA 0.206 4.667 4.470 -0.015 0.000 0.276 27 S C -2.167 172.426 174.600 -0.012 0.000 1.165 27 S CA -0.446 57.744 58.200 -0.017 0.000 1.047 27 S CB 1.449 64.641 63.200 -0.013 0.000 1.056 27 S HN -0.135 8.090 8.310 -0.030 0.067 0.481 28 V N 7.383 127.291 119.914 -0.009 0.000 2.398 28 V HA 0.367 4.600 4.120 -0.005 -0.117 0.286 28 V C -0.386 175.706 176.094 -0.003 0.000 1.026 28 V CA -0.915 61.381 62.300 -0.006 0.000 0.868 28 V CB 1.620 33.440 31.823 -0.005 0.000 0.982 28 V HN 0.246 8.430 8.190 -0.009 0.000 0.443 29 T N 8.997 123.549 114.554 -0.002 0.000 2.916 29 T HA 0.571 4.921 4.350 0.000 0.000 0.305 29 T C -2.712 171.984 174.700 -0.006 0.000 1.119 29 T CA -3.303 58.797 62.100 -0.000 0.000 1.008 29 T CB 1.951 70.823 68.868 0.006 0.000 1.129 29 T HN 0.769 9.007 8.240 -0.003 0.000 0.480 30 P HA 0.430 4.839 4.420 -0.019 0.000 0.274 30 P C -1.858 175.425 177.300 -0.029 0.000 1.256 30 P CA -2.053 61.038 63.100 -0.016 0.000 0.795 30 P CB -0.640 31.055 31.700 -0.009 0.000 1.038 31 P HA 0.015 4.345 4.420 -0.149 0.000 0.279 31 P C -1.223 176.017 177.300 -0.100 0.000 1.282 31 P CA -0.368 62.661 63.100 -0.117 0.000 0.788 31 P CB 0.964 32.588 31.700 -0.126 0.000 1.139 32 G N -2.659 106.019 108.800 -0.204 0.000 3.183 32 G HA2 0.368 4.343 3.960 0.025 0.000 0.247 32 G HA3 0.368 4.428 3.960 0.166 0.000 0.247 32 G C -2.230 172.685 174.900 0.025 0.000 1.211 32 G CA -0.213 44.883 45.100 -0.007 0.000 0.835 32 G HN -0.047 7.972 8.290 -0.452 0.000 0.604 33 P HA 0.113 4.591 4.420 0.097 0.000 0.237 33 P C -1.794 175.694 177.300 0.315 0.000 1.723 33 P CA 0.090 63.312 63.100 0.204 0.000 0.882 33 P CB -1.730 30.061 31.700 0.150 0.000 1.810 34 H N -7.026 112.045 119.070 0.001 0.000 1.795 34 H HA -0.032 4.525 4.556 0.001 0.000 0.115 34 H C -0.271 175.058 175.328 0.002 0.000 1.163 34 H CA 0.334 56.383 56.048 0.001 0.000 0.434 34 H CB -0.582 29.180 29.762 0.001 0.000 0.319 34 H HN -0.314 7.777 8.280 -0.151 0.099 0.209 35 c N 1.461 119.460 118.600 -1.002 0.000 2.403 35 c HA -0.174 4.332 4.570 -0.276 -0.101 0.282 35 c C 1.448 175.395 174.090 -0.237 0.000 1.297 35 c CA 1.073 57.096 56.329 -0.510 0.000 1.785 35 c CB -1.639 40.498 42.510 -0.622 0.000 1.963 35 c HN -0.057 6.615 8.230 -2.597 0.000 0.507 36 A N -2.496 120.199 122.820 -0.209 0.000 2.739 36 A HA -0.364 3.907 4.320 -0.082 0.000 0.295 36 A C -1.910 175.625 177.584 -0.081 0.000 1.477 36 A CA 1.583 53.560 52.037 -0.100 0.000 0.931 36 A CB -1.565 17.399 19.000 -0.059 0.000 0.959 36 A HN -0.248 7.698 8.150 -0.275 0.038 0.555 37 Q N -5.818 113.922 119.800 -0.101 0.000 2.616 37 Q HA 0.052 4.362 4.340 -0.049 0.000 0.254 37 Q C -2.201 173.761 176.000 -0.065 0.000 0.975 37 Q CA -1.834 53.930 55.803 -0.064 0.000 0.976 37 Q CB 2.300 31.009 28.738 -0.048 0.000 1.594 37 Q HN -0.466 7.648 8.270 -0.150 0.066 0.425 38 T N 3.540 118.068 114.554 -0.043 0.000 2.939 38 T HA -0.212 4.196 4.350 -0.038 -0.081 0.319 38 T C -0.543 174.141 174.700 -0.027 0.000 1.082 38 T CA 1.530 63.610 62.100 -0.033 0.000 1.133 38 T CB 0.428 69.284 68.868 -0.019 0.000 1.019 38 T HN 0.218 8.437 8.240 -0.035 0.000 0.548 39 E N 2.585 122.772 120.200 -0.022 0.000 2.408 39 E HA 0.325 4.669 4.350 -0.009 0.000 0.275 39 E C -2.455 174.142 176.600 -0.005 0.000 0.935 39 E CA -1.202 55.191 56.400 -0.012 0.000 0.775 39 E CB 4.468 34.159 29.700 -0.015 0.000 1.277 39 E HN 0.281 8.628 8.360 -0.021 0.000 0.455 40 V N 0.237 120.150 119.914 -0.002 0.000 3.164 40 V HA 0.994 5.269 4.120 -0.005 -0.157 0.313 40 V C -0.377 175.714 176.094 -0.005 0.000 1.188 40 V CA -3.068 59.229 62.300 -0.004 0.000 1.058 40 V CB 3.343 35.163 31.823 -0.004 0.000 1.110 40 V HN -0.093 8.097 8.190 0.000 0.000 0.453 41 I N 0.138 120.701 120.570 -0.011 0.000 2.529 41 I HA 0.406 4.760 4.170 -0.010 -0.191 0.284 41 I C -1.890 174.211 176.117 -0.027 0.000 1.088 41 I CA -0.864 60.428 61.300 -0.014 0.000 1.062 41 I CB 2.511 40.506 38.000 -0.008 0.000 1.218 41 I HN 0.670 8.822 8.210 -0.015 0.049 0.442 42 A N 7.091 129.890 122.820 -0.035 0.000 2.325 42 A HA 0.658 5.102 4.320 -0.065 -0.163 0.333 42 A C -1.308 176.245 177.584 -0.052 0.000 1.155 42 A CA -2.071 49.930 52.037 -0.060 0.000 0.814 42 A CB 3.389 22.337 19.000 -0.087 0.000 1.206 42 A HN 0.225 8.359 8.150 -0.027 0.000 0.482 43 T N 2.752 117.270 114.554 -0.059 0.000 2.925 43 T HA 0.357 4.686 4.350 -0.034 0.000 0.285 43 T C -0.692 173.976 174.700 -0.054 0.000 1.021 43 T CA -0.980 61.093 62.100 -0.045 0.000 1.042 43 T CB 1.510 70.356 68.868 -0.037 0.000 1.037 43 T HN 0.475 8.532 8.240 -0.070 0.141 0.481 44 L N 1.088 122.288 121.223 -0.038 0.000 2.335 44 L HA 0.350 4.783 4.340 -0.052 -0.125 0.268 44 L C -1.185 175.669 176.870 -0.026 0.000 1.016 44 L CA -1.883 52.936 54.840 -0.036 0.000 0.805 44 L CB 1.476 43.523 42.059 -0.020 0.000 1.311 44 L HN 0.076 8.179 8.230 -0.028 0.110 0.456 45 K N 0.711 121.099 120.400 -0.020 0.000 2.316 45 K HA -0.194 4.116 4.320 -0.016 0.000 0.289 45 K C 0.074 176.669 176.600 -0.007 0.000 1.070 45 K CA 1.866 58.145 56.287 -0.013 0.000 0.928 45 K CB -0.253 32.242 32.500 -0.009 0.000 1.039 45 K HN 0.569 8.811 8.250 -0.019 -0.003 0.480 46 G N 3.293 112.089 108.800 -0.007 0.000 2.705 46 G HA2 -0.172 3.786 3.960 -0.003 0.000 0.193 46 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.193 46 G C -0.661 174.236 174.900 -0.005 0.000 1.015 46 G CA -0.271 44.826 45.100 -0.004 0.000 0.743 46 G HN 0.288 8.573 8.290 -0.009 0.000 0.476 47 G N -0.271 108.524 108.800 -0.007 0.000 2.978 47 G HA2 -0.267 3.687 3.960 -0.009 0.000 0.193 47 G HA3 -0.267 3.689 3.960 -0.005 0.000 0.193 47 G C -1.561 173.335 174.900 -0.006 0.000 1.038 47 G CA -0.051 45.045 45.100 -0.007 0.000 1.103 47 G HN -0.459 7.826 8.290 -0.009 0.000 0.574 48 Q N -0.662 119.133 119.800 -0.009 0.000 2.795 48 Q HA 0.025 4.362 4.340 -0.005 0.000 0.220 48 Q C -2.120 173.873 176.000 -0.011 0.000 0.795 48 Q CA -0.109 55.690 55.803 -0.007 0.000 0.875 48 Q CB 3.404 32.140 28.738 -0.004 0.000 1.467 48 Q HN 0.104 8.367 8.270 -0.012 0.000 0.449 49 K N 3.627 124.020 120.400 -0.011 0.000 2.245 49 K HA 0.781 5.205 4.320 -0.021 -0.116 0.234 49 K C -1.979 174.615 176.600 -0.009 0.000 1.021 49 K CA -1.962 54.316 56.287 -0.015 0.000 0.898 49 K CB 2.900 35.391 32.500 -0.016 0.000 1.163 49 K HN 0.022 8.267 8.250 -0.009 0.000 0.459 50 V N -0.820 119.088 119.914 -0.010 0.000 3.235 50 V HA 0.114 4.234 4.120 -0.001 0.000 0.309 50 V C -2.805 173.287 176.094 -0.004 0.000 1.725 50 V CA -1.956 60.342 62.300 -0.003 0.000 0.966 50 V CB 3.024 34.847 31.823 0.000 0.000 1.007 50 V HN 0.572 8.752 8.190 -0.016 0.000 0.486 51 c N 0.432 119.033 118.600 0.002 0.000 2.355 51 c HA 0.549 5.294 4.570 -0.000 -0.175 0.332 51 c C -0.454 173.639 174.090 0.006 0.000 1.255 51 c CA -0.635 55.696 56.329 0.003 0.000 1.792 51 c CB 0.261 42.776 42.510 0.009 0.000 2.300 51 c HN 0.233 8.466 8.230 0.005 0.000 0.515 52 L N 1.883 123.108 121.223 0.004 0.000 2.304 52 L HA 0.736 5.278 4.340 0.020 -0.190 0.268 52 L C -0.886 175.994 176.870 0.017 0.000 1.010 52 L CA -1.813 53.036 54.840 0.014 0.000 0.813 52 L CB 2.875 44.939 42.059 0.009 0.000 1.315 52 L HN 0.122 8.214 8.230 -0.000 0.137 0.445 53 D N -0.617 119.799 120.400 0.028 0.000 2.388 53 D HA -0.217 4.435 4.640 0.020 0.000 0.219 53 D C -1.506 174.803 176.300 0.015 0.000 1.336 53 D CA 2.175 56.189 54.000 0.024 0.000 0.879 53 D CB 0.399 41.222 40.800 0.038 0.000 1.251 53 D HN 0.773 9.032 8.370 0.038 0.133 0.566 54 P HA 0.086 4.627 4.420 -0.002 -0.122 0.241 54 P C -1.436 175.868 177.300 0.007 0.000 1.780 54 P CA -0.340 62.761 63.100 0.002 0.000 1.111 54 P CB -0.959 30.739 31.700 -0.003 0.000 1.852 55 E N 1.184 121.389 120.200 0.009 0.000 3.628 55 E HA -0.453 3.904 4.350 0.012 0.000 0.309 55 E C -1.580 175.035 176.600 0.025 0.000 0.839 55 E CA 1.229 57.637 56.400 0.013 0.000 1.123 55 E CB -2.335 27.370 29.700 0.008 0.000 1.568 55 E HN -0.185 8.153 8.360 0.008 0.027 0.440 56 A N -4.833 118.006 122.820 0.032 0.000 2.154 56 A HA -0.297 4.367 4.320 0.046 -0.317 0.274 56 A C -1.602 176.005 177.584 0.039 0.000 1.373 56 A CA 0.432 52.498 52.037 0.048 0.000 0.751 56 A CB -1.500 17.550 19.000 0.083 0.000 1.149 56 A HN 0.221 8.283 8.150 0.026 0.104 0.337 57 P HA -0.174 4.256 4.420 0.018 0.000 0.213 57 P C 1.656 178.965 177.300 0.015 0.000 1.169 57 P CA 1.710 64.820 63.100 0.017 0.000 0.885 57 P CB 0.712 32.419 31.700 0.010 0.000 0.779 58 L N -0.995 120.236 121.223 0.013 0.000 2.093 58 L HA -0.151 4.190 4.340 0.002 0.000 0.208 58 L C 1.410 178.283 176.870 0.005 0.000 1.085 58 L CA 2.781 57.624 54.840 0.006 0.000 0.755 58 L CB 0.221 42.282 42.059 0.004 0.000 0.904 58 L HN -0.280 7.958 8.230 0.014 0.000 0.435 59 V N -3.824 116.102 119.914 0.020 0.000 3.649 59 V HA -0.082 4.030 4.120 -0.013 0.000 0.275 59 V C 0.786 176.910 176.094 0.049 0.000 1.281 59 V CA -0.832 61.483 62.300 0.024 0.000 1.143 59 V CB -1.402 30.460 31.823 0.065 0.000 0.892 59 V HN -0.274 7.925 8.190 0.028 0.009 0.441 60 Q N 0.903 120.729 119.800 0.043 0.000 2.096 60 Q HA -0.443 3.943 4.340 0.070 -0.003 0.208 60 Q C 1.791 177.821 176.000 0.049 0.000 0.993 60 Q CA 3.475 59.309 55.803 0.052 0.000 0.862 60 Q CB -0.640 28.117 28.738 0.030 0.000 0.915 60 Q HN -0.488 7.547 8.270 0.031 0.253 0.416 61 K N -1.886 118.525 120.400 0.018 0.000 2.000 61 K HA -0.326 4.000 4.320 0.011 0.000 0.218 61 K C 2.042 178.642 176.600 -0.001 0.000 1.053 61 K CA 3.524 59.812 56.287 0.002 0.000 0.946 61 K CB -0.635 31.852 32.500 -0.023 0.000 0.723 61 K HN -0.183 8.073 8.250 0.009 -0.001 0.446 62 I N -2.096 118.435 120.570 -0.065 0.000 2.399 62 I HA -0.328 3.708 4.170 -0.224 0.000 0.254 62 I C 2.663 178.873 176.117 0.156 0.000 1.146 62 I CA 2.675 63.850 61.300 -0.208 0.000 1.412 62 I CB -0.997 36.686 38.000 -0.529 0.000 1.076 62 I HN -0.138 8.026 8.210 -0.077 0.000 0.432 63 I N 1.151 121.896 120.570 0.292 0.000 2.162 63 I HA -0.488 4.077 4.170 0.658 0.000 0.238 63 I C 1.805 178.048 176.117 0.210 0.000 1.076 63 I CA 2.563 64.094 61.300 0.385 0.000 1.353 63 I CB -0.341 37.785 38.000 0.210 0.000 1.063 63 I HN 0.186 8.336 8.210 0.153 0.151 0.408 64 Q N -0.564 119.309 119.800 0.121 0.000 2.268 64 Q HA -0.518 3.860 4.340 0.063 0.000 0.210 64 Q C 2.668 178.720 176.000 0.088 0.000 0.988 64 Q CA 3.607 59.456 55.803 0.077 0.000 0.883 64 Q CB -0.393 28.374 28.738 0.048 0.000 0.911 64 Q HN 0.831 9.034 8.270 0.104 0.130 0.430 65 K N -2.019 118.452 120.400 0.117 0.000 2.103 65 K HA -0.221 4.143 4.320 0.073 0.000 0.204 65 K C 1.380 178.083 176.600 0.173 0.000 1.052 65 K CA 2.632 58.988 56.287 0.115 0.000 0.945 65 K CB -0.081 32.467 32.500 0.081 0.000 0.722 65 K HN -0.188 8.066 8.250 0.128 0.072 0.443 66 I N -2.346 118.386 120.570 0.270 0.000 2.406 66 I HA -0.139 4.134 4.170 0.171 0.000 0.249 66 I C 2.292 178.441 176.117 0.054 0.000 1.122 66 I CA 1.209 62.607 61.300 0.164 0.000 1.431 66 I CB 0.595 38.605 38.000 0.017 0.000 1.087 66 I HN -0.088 8.181 8.210 0.345 0.148 0.424 67 L N -0.531 120.726 121.223 0.056 0.000 2.156 67 L HA -0.305 4.039 4.340 0.006 0.000 0.208 67 L C 1.666 178.553 176.870 0.028 0.000 1.095 67 L CA 3.223 58.079 54.840 0.026 0.000 0.770 67 L CB -0.111 41.966 42.059 0.029 0.000 0.914 67 L HN 0.399 8.497 8.230 0.090 0.185 0.439 68 N N -2.949 115.775 118.700 0.041 0.000 2.336 68 N HA -0.052 4.702 4.740 0.023 0.000 0.189 68 N C 0.423 175.952 175.510 0.032 0.000 1.113 68 N CA 0.976 54.045 53.050 0.032 0.000 0.858 68 N CB 0.190 38.696 38.487 0.033 0.000 0.970 68 N HN -0.120 8.173 8.380 0.057 0.121 0.471 69 K N -0.669 119.754 120.400 0.040 0.000 2.569 69 K HA -0.023 4.320 4.320 0.038 0.000 0.193 69 K C 0.373 176.986 176.600 0.022 0.000 1.026 69 K CA 0.122 56.431 56.287 0.037 0.000 1.093 69 K CB -0.851 31.680 32.500 0.052 0.000 0.849 69 K HN -0.831 7.243 8.250 0.045 0.203 0.509 70 G N -1.700 107.110 108.800 0.016 0.000 3.605 70 G HA2 0.131 4.096 3.960 0.008 0.000 0.277 70 G HA3 0.131 4.095 3.960 0.006 0.000 0.277 70 G C -0.353 174.552 174.900 0.009 0.000 1.093 70 G CA -0.677 44.428 45.100 0.009 0.000 0.821 70 G HN -0.264 7.913 8.290 0.018 0.124 0.532 71 K N 2.357 122.764 120.400 0.012 0.000 3.233 71 K HA -0.051 4.274 4.320 0.008 0.000 0.283 71 K C -0.770 175.835 176.600 0.008 0.000 1.209 71 K CA -0.224 56.069 56.287 0.010 0.000 1.197 71 K CB -1.671 30.836 32.500 0.012 0.000 1.431 71 K HN -0.318 7.857 8.250 0.015 0.084 0.326 72 A N -0.368 122.457 122.820 0.007 0.000 2.324 72 A HA 0.116 4.440 4.320 0.006 0.000 0.220 72 A C 0.366 177.953 177.584 0.004 0.000 1.209 72 A CA -0.069 51.972 52.037 0.006 0.000 0.918 72 A CB 0.620 19.624 19.000 0.006 0.000 0.959 72 A HN 0.111 8.167 8.150 0.007 0.098 0.507 73 N N 0.000 118.702 118.700 0.004 0.000 1.763 73 N HA 0.000 4.741 4.740 0.002 0.000 0.220 73 N CA 0.000 53.052 53.050 0.003 0.000 0.885 73 N CB 0.000 38.489 38.487 0.003 0.000 1.341 73 N HN 0.000 8.383 8.380 0.004 0.000 0.667