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_A 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 -0.347 119.566 119.914 -0.001 0.000 3.367 2 V HA 0.009 4.128 4.120 -0.001 0.000 0.304 2 V C -0.373 175.720 176.094 -0.002 0.000 1.131 2 V CA -0.340 61.960 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 8.070 8.190 -0.001 0.000 0.497 3 V N 0.749 120.662 119.914 -0.002 0.000 2.483 3 V HA 0.043 4.161 4.120 -0.004 0.000 0.295 3 V C -0.713 175.381 176.094 -0.001 0.000 1.035 3 V CA -0.037 62.261 62.300 -0.003 0.000 0.896 3 V CB 1.711 33.531 31.823 -0.005 0.000 0.986 3 V HN 0.033 8.222 8.190 -0.001 0.000 0.447 4 A N 6.987 129.807 122.820 -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 0.158 52.197 52.037 0.003 0.000 0.962 4 A CB 0.528 19.530 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 -1.199 114.501 115.700 -0.001 0.000 2.356 5 S HA 0.173 4.647 4.470 0.007 0.000 0.171 5 S C -1.270 173.320 174.600 -0.018 0.000 1.399 5 S CA -0.437 57.761 58.200 -0.003 0.000 1.225 5 S CB 0.431 63.628 63.200 -0.004 0.000 1.271 5 S HN -0.279 8.029 8.310 -0.004 0.000 0.427 6 E N 4.784 124.974 120.200 -0.017 0.000 4.403 6 E HA 0.122 4.436 4.350 -0.059 0.000 0.229 6 E C -0.494 176.070 176.600 -0.061 0.000 1.038 6 E CA -0.719 55.656 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 -0.144 8.216 8.360 0.000 0.000 0.460 7 L N 1.781 122.986 121.223 -0.030 0.000 2.858 7 L HA -0.053 4.240 4.340 -0.077 0.000 0.243 7 L C -0.490 176.456 176.870 0.126 0.000 1.416 7 L CA 0.564 55.413 54.840 0.015 0.000 1.182 7 L CB -1.953 40.127 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 -0.398 120.194 120.500 0.154 0.000 1.741 8 R HA -0.036 4.373 4.340 0.114 0.000 0.135 8 R C -0.505 175.971 176.300 0.294 0.000 2.034 8 R CA 1.490 57.693 56.100 0.172 0.000 1.732 8 R CB 1.114 31.474 30.300 0.100 0.000 1.201 8 R HN 0.337 8.564 8.270 0.083 0.093 0.485 9 c N -5.417 113.339 118.600 0.260 0.000 3.922 9 c HA 0.116 4.697 4.570 -0.131 -0.090 0.322 9 c C -0.463 173.743 174.090 0.193 0.000 4.831 9 c CA -0.922 55.474 56.329 0.111 0.000 1.558 9 c CB 1.699 44.217 42.510 0.013 0.000 5.557 9 c HN -0.243 8.103 8.230 0.192 0.000 0.519 10 Q N -0.718 119.129 119.800 0.079 0.000 2.389 10 Q HA -0.028 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 1.789 57.643 55.803 0.084 0.000 0.908 10 Q CB 1.180 29.939 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 -3.955 114.675 118.600 0.049 0.000 3.307 11 c HA 0.096 4.687 4.570 0.034 0.000 0.333 11 c C -0.246 173.863 174.090 0.032 0.000 1.291 11 c CA -0.661 55.688 56.329 0.034 0.000 1.273 11 c CB 1.741 44.264 42.510 0.022 0.000 1.580 11 c HN -0.413 7.806 8.230 0.048 0.039 0.481 12 L N 1.147 122.385 121.223 0.026 0.000 2.043 12 L HA -0.272 4.084 4.340 0.026 0.000 0.212 12 L C -0.068 176.814 176.870 0.019 0.000 1.075 12 L CA 2.127 56.980 54.840 0.022 0.000 0.752 12 L CB 0.262 42.331 42.059 0.017 0.000 0.891 12 L HN 0.489 8.733 8.230 0.022 0.000 0.432 13 K N -6.560 113.850 120.400 0.016 0.000 2.234 13 K HA 0.199 4.527 4.320 0.013 0.000 0.263 13 K C -1.950 174.658 176.600 0.013 0.000 1.006 13 K CA -1.244 55.051 56.287 0.014 0.000 0.854 13 K CB 2.412 34.920 32.500 0.013 0.000 1.497 13 K HN -0.311 7.940 8.250 0.016 0.008 0.417 14 T N -3.345 111.217 114.554 0.013 0.000 2.830 14 T HA 0.407 4.970 4.350 0.014 -0.205 0.322 14 T C -1.018 173.694 174.700 0.020 0.000 1.501 14 T CA -1.181 60.928 62.100 0.015 0.000 1.036 14 T CB 2.214 71.090 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 0.352 121.590 121.223 0.025 0.000 2.325 15 L HA 0.528 4.888 4.340 0.032 0.000 0.278 15 L C -1.049 175.851 176.870 0.051 0.000 1.023 15 L CA -2.359 52.503 54.840 0.037 0.000 0.811 15 L CB 0.739 42.823 42.059 0.041 0.000 1.249 15 L HN 0.202 8.446 8.230 0.023 0.000 0.431 16 P HA -0.002 4.454 4.420 0.061 0.000 0.240 16 P C -1.240 176.133 177.300 0.121 0.000 1.190 16 P CA 1.258 64.397 63.100 0.066 0.000 0.781 16 P CB 0.354 32.078 31.700 0.040 0.000 0.931 17 R N -2.878 117.711 120.500 0.149 0.000 2.714 17 R HA 0.149 4.792 4.340 0.506 0.000 0.214 17 R C -1.696 174.770 176.300 0.277 0.000 1.474 17 R CA -1.137 55.149 56.100 0.311 0.000 1.435 17 R CB 0.072 30.467 30.300 0.158 0.000 1.517 17 R HN -0.551 7.734 8.270 0.109 0.050 0.748 18 V N -0.185 119.824 119.914 0.158 0.000 3.552 18 V HA -0.325 3.837 4.120 0.070 0.000 0.296 18 V C 0.228 176.389 176.094 0.111 0.000 1.193 18 V CA -0.398 61.952 62.300 0.083 0.000 1.314 18 V CB -0.054 31.777 31.823 0.014 0.000 1.053 18 V HN -0.146 8.118 8.190 0.124 0.000 0.507 19 D N 1.136 121.577 120.400 0.069 0.000 3.572 19 D HA -0.339 4.360 4.640 0.098 0.000 0.255 19 D C 0.212 176.566 176.300 0.090 0.000 1.330 19 D CA 0.945 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 8.446 8.370 0.046 0.000 0.598 20 F N 4.628 124.579 119.950 0.000 0.000 2.025 20 F HA -0.563 3.940 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 3.938 61.938 58.000 0.000 0.000 1.204 20 F CB 0.081 39.081 39.000 0.000 0.000 0.948 20 F HN 0.585 9.084 8.300 0.354 0.014 0.512 21 K N -4.487 116.069 120.400 0.260 0.000 2.304 21 K HA -0.471 3.938 4.320 0.148 0.000 0.204 21 K C 1.601 178.225 176.600 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 31.550 32.500 0.109 0.000 0.735 21 K HN 0.358 8.814 8.250 0.344 0.000 0.468 22 N N -2.648 116.066 118.700 0.023 0.000 2.368 22 N HA -0.111 4.627 4.740 -0.003 0.000 0.176 22 N C 0.351 175.829 175.510 -0.054 0.000 1.021 22 N CA 0.333 53.377 53.050 -0.009 0.000 0.888 22 N CB 0.645 39.134 38.487 0.003 0.000 0.995 22 N HN -0.480 7.762 8.380 0.051 0.169 0.437 23 I N 1.495 121.998 120.570 -0.112 0.000 3.388 23 I HA -0.275 3.983 4.170 -0.137 -0.170 0.298 23 I C 0.071 176.111 176.117 -0.129 0.000 1.238 23 I CA 0.790 61.986 61.300 -0.174 0.000 1.376 23 I CB -1.358 36.413 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 7.228 126.977 119.800 -0.084 0.000 2.280 24 Q HA 0.012 4.317 4.340 -0.059 0.000 0.201 24 Q C -0.242 175.723 176.000 -0.060 0.000 0.890 24 Q CA -0.434 55.332 55.803 -0.061 0.000 0.947 24 Q CB 1.386 30.101 28.738 -0.040 0.000 1.081 24 Q HN 0.745 8.910 8.270 -0.073 0.061 0.502 25 S N -3.588 112.068 115.700 -0.074 0.000 2.611 25 S HA 0.151 4.587 4.470 -0.055 0.000 0.270 25 S C -2.323 172.233 174.600 -0.073 0.000 1.131 25 S CA 0.030 58.193 58.200 -0.061 0.000 0.826 25 S CB 1.635 64.809 63.200 -0.043 0.000 1.095 25 S HN -0.560 7.624 8.310 -0.094 0.071 0.461 26 L N 0.080 121.269 121.223 -0.058 0.000 2.469 26 L HA 0.371 4.805 4.340 -0.062 -0.131 0.256 26 L C -1.244 175.605 176.870 -0.035 0.000 1.006 26 L CA -0.008 54.798 54.840 -0.056 0.000 0.832 26 L CB 4.623 46.642 42.059 -0.068 0.000 1.421 26 L HN 0.133 8.335 8.230 -0.047 0.000 0.410 27 S N 2.097 117.780 115.700 -0.028 0.000 2.750 27 S HA 0.206 4.667 4.470 -0.015 0.000 0.276 27 S C -2.168 172.425 174.600 -0.012 0.000 1.165 27 S CA -0.446 57.744 58.200 -0.017 0.000 1.047 27 S CB 1.455 64.647 63.200 -0.013 0.000 1.056 27 S HN -0.127 8.097 8.310 -0.030 0.067 0.481 28 V N 7.384 127.293 119.914 -0.009 0.000 2.398 28 V HA 0.366 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 -0.912 61.384 62.300 -0.006 0.000 0.868 28 V CB 1.617 33.437 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 9.001 123.554 114.554 -0.002 0.000 2.916 29 T HA 0.571 4.921 4.350 0.000 0.000 0.305 29 T C -2.712 171.985 174.700 -0.006 0.000 1.119 29 T CA -3.306 58.793 62.100 -0.000 0.000 1.008 29 T CB 1.952 70.824 68.868 0.006 0.000 1.129 29 T HN 0.770 9.008 8.240 -0.003 0.000 0.480 30 P HA 0.429 4.838 4.420 -0.019 0.000 0.274 30 P C -1.857 175.425 177.300 -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 0.014 4.345 4.420 -0.149 0.000 0.279 31 P C -1.222 176.018 177.300 -0.100 0.000 1.282 31 P CA -0.366 62.663 63.100 -0.117 0.000 0.788 31 P CB 0.963 32.587 31.700 -0.126 0.000 1.139 32 G N -2.658 106.020 108.800 -0.203 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 -2.233 172.682 174.900 0.025 0.000 1.211 32 G CA -0.211 44.885 45.100 -0.006 0.000 0.835 32 G HN -0.048 7.972 8.290 -0.451 0.000 0.604 33 P HA 0.113 4.591 4.420 0.097 0.000 0.237 33 P C -1.796 175.693 177.300 0.314 0.000 1.723 33 P CA 0.089 63.311 63.100 0.203 0.000 0.882 33 P CB -1.732 30.058 31.700 0.150 0.000 1.810 34 H N -7.016 112.055 119.070 0.001 0.000 1.795 34 H HA -0.032 4.524 4.556 0.001 0.000 0.115 34 H C -0.272 175.056 175.328 0.002 0.000 1.163 34 H CA 0.335 56.383 56.048 0.001 0.000 0.434 34 H CB -0.581 29.181 29.762 0.001 0.000 0.319 34 H HN -0.314 7.777 8.280 -0.151 0.098 0.209 35 c N 1.463 119.462 118.600 -1.002 0.000 2.403 35 c HA -0.173 4.332 4.570 -0.277 -0.101 0.282 35 c C 1.448 175.396 174.090 -0.237 0.000 1.297 35 c CA 1.072 57.096 56.329 -0.510 0.000 1.785 35 c CB -1.638 40.499 42.510 -0.621 0.000 1.963 35 c HN -0.056 6.619 8.230 -2.591 0.000 0.507 36 A N -2.491 120.204 122.820 -0.209 0.000 2.739 36 A HA -0.364 3.907 4.320 -0.082 0.000 0.295 36 A C -1.908 175.627 177.584 -0.081 0.000 1.477 36 A CA 1.582 53.559 52.037 -0.100 0.000 0.931 36 A CB -1.566 17.399 19.000 -0.059 0.000 0.959 36 A HN -0.247 7.699 8.150 -0.275 0.039 0.555 37 Q N -5.814 113.926 119.800 -0.101 0.000 2.616 37 Q HA 0.052 4.362 4.340 -0.049 0.000 0.254 37 Q C -2.199 173.762 176.000 -0.065 0.000 0.975 37 Q CA -1.836 53.928 55.803 -0.064 0.000 0.976 37 Q CB 2.303 31.012 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 3.540 118.069 114.554 -0.043 0.000 2.939 38 T HA -0.212 4.196 4.350 -0.038 -0.081 0.319 38 T C -0.545 174.139 174.700 -0.027 0.000 1.082 38 T CA 1.532 63.612 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 2.583 122.770 120.200 -0.022 0.000 2.408 39 E HA 0.325 4.669 4.350 -0.009 0.000 0.275 39 E C -2.456 174.141 176.600 -0.005 0.000 0.935 39 E CA -1.203 55.190 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 0.278 8.625 8.360 -0.021 0.000 0.455 40 V N 0.232 120.145 119.914 -0.002 0.000 3.164 40 V HA 0.995 5.269 4.120 -0.005 -0.157 0.313 40 V C -0.376 175.715 176.094 -0.005 0.000 1.188 40 V CA -3.067 59.231 62.300 -0.004 0.000 1.058 40 V CB 3.345 35.165 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 0.141 120.704 120.570 -0.011 0.000 2.529 41 I HA 0.405 4.760 4.170 -0.010 -0.191 0.284 41 I C -1.893 174.208 176.117 -0.027 0.000 1.088 41 I CA -0.863 60.429 61.300 -0.014 0.000 1.062 41 I CB 2.510 40.505 38.000 -0.008 0.000 1.218 41 I HN 0.672 8.824 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 5.101 4.320 -0.065 -0.162 0.333 42 A C -1.307 176.245 177.584 -0.052 0.000 1.155 42 A CA -2.070 49.931 52.037 -0.060 0.000 0.814 42 A CB 3.387 22.335 19.000 -0.087 0.000 1.206 42 A HN 0.226 8.360 8.150 -0.027 0.000 0.482 43 T N 2.758 117.277 114.554 -0.059 0.000 2.925 43 T HA 0.356 4.686 4.350 -0.034 0.000 0.285 43 T C -0.692 173.975 174.700 -0.054 0.000 1.021 43 T CA -0.979 61.094 62.100 -0.045 0.000 1.042 43 T CB 1.507 70.352 68.868 -0.037 0.000 1.037 43 T HN 0.476 8.533 8.240 -0.070 0.141 0.481 44 L N 1.087 122.287 121.223 -0.038 0.000 2.335 44 L HA 0.350 4.783 4.340 -0.052 -0.125 0.268 44 L C -1.186 175.668 176.870 -0.026 0.000 1.016 44 L CA -1.886 52.933 54.840 -0.036 0.000 0.805 44 L CB 1.473 43.519 42.059 -0.021 0.000 1.311 44 L HN 0.077 8.180 8.230 -0.028 0.110 0.456 45 K N 0.715 121.102 120.400 -0.020 0.000 2.316 45 K HA -0.195 4.115 4.320 -0.016 0.000 0.289 45 K C 0.073 176.669 176.600 -0.007 0.000 1.070 45 K CA 1.872 58.151 56.287 -0.013 0.000 0.928 45 K CB -0.256 32.239 32.500 -0.009 0.000 1.039 45 K HN 0.570 8.811 8.250 -0.019 -0.003 0.480 46 G N 3.292 112.088 108.800 -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 -0.272 44.826 45.100 -0.004 0.000 0.743 46 G HN 0.289 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 3.688 3.960 -0.009 0.000 0.193 47 G HA3 -0.267 3.690 3.960 -0.005 0.000 0.193 47 G C -1.562 173.334 174.900 -0.006 0.000 1.038 47 G CA -0.050 45.046 45.100 -0.007 0.000 1.103 47 G HN -0.458 7.826 8.290 -0.009 0.000 0.574 48 Q N -0.666 119.129 119.800 -0.009 0.000 2.795 48 Q HA 0.026 4.363 4.340 -0.005 0.000 0.220 48 Q C -2.120 173.874 176.000 -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 0.103 8.366 8.270 -0.012 0.000 0.449 49 K N 3.624 124.018 120.400 -0.011 0.000 2.245 49 K HA 0.780 5.203 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 -1.960 54.318 56.287 -0.015 0.000 0.898 49 K CB 2.900 35.390 32.500 -0.016 0.000 1.163 49 K HN 0.021 8.266 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 -1.954 60.344 62.300 -0.003 0.000 0.966 50 V CB 3.022 34.845 31.823 0.000 0.000 1.007 50 V HN 0.573 8.753 8.190 -0.016 0.000 0.486 51 c N 0.434 119.036 118.600 0.002 0.000 2.355 51 c HA 0.547 5.292 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 -0.633 55.698 56.329 0.003 0.000 1.792 51 c CB 0.253 42.769 42.510 0.009 0.000 2.300 51 c HN 0.233 8.467 8.230 0.005 0.000 0.515 52 L N 1.876 123.102 121.223 0.004 0.000 2.304 52 L HA 0.734 5.276 4.340 0.020 -0.190 0.268 52 L C -0.888 175.992 176.870 0.017 0.000 1.010 52 L CA -1.815 53.034 54.840 0.014 0.000 0.813 52 L CB 2.876 44.940 42.059 0.009 0.000 1.315 52 L HN 0.120 8.213 8.230 -0.000 0.137 0.445 53 D N -0.620 119.797 120.400 0.028 0.000 2.388 53 D HA -0.217 4.435 4.640 0.020 0.000 0.219 53 D C -1.507 174.802 176.300 0.015 0.000 1.336 53 D CA 2.177 56.191 54.000 0.024 0.000 0.879 53 D CB 0.398 41.221 40.800 0.038 0.000 1.251 53 D HN 0.774 9.033 8.370 0.038 0.133 0.566 54 P HA 0.087 4.627 4.420 -0.002 -0.122 0.241 54 P C -1.437 175.867 177.300 0.007 0.000 1.780 54 P CA -0.341 62.760 63.100 0.002 0.000 1.111 54 P CB -0.958 30.740 31.700 -0.003 0.000 1.852 55 E N 1.182 121.387 120.200 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 1.230 57.638 56.400 0.013 0.000 1.123 55 E CB -2.335 27.369 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 -4.834 118.005 122.820 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 1.654 178.963 177.300 0.015 0.000 1.169 57 P CA 1.711 64.821 63.100 0.017 0.000 0.885 57 P CB 0.713 32.419 31.700 0.010 0.000 0.779 58 L N -0.999 120.232 121.223 0.013 0.000 2.093 58 L HA -0.151 4.191 4.340 0.002 0.000 0.208 58 L C 1.411 178.284 176.870 0.005 0.000 1.085 58 L CA 2.780 57.623 54.840 0.006 0.000 0.755 58 L CB 0.222 42.283 42.059 0.004 0.000 0.904 58 L HN -0.281 7.957 8.230 0.014 0.000 0.435 59 V N -3.820 116.106 119.914 0.020 0.000 3.649 59 V HA -0.082 4.030 4.120 -0.013 0.000 0.275 59 V C 0.788 176.912 176.094 0.049 0.000 1.281 59 V CA -0.832 61.482 62.300 0.024 0.000 1.143 59 V CB -1.403 30.459 31.823 0.065 0.000 0.892 59 V HN -0.274 7.924 8.190 0.028 0.009 0.441 60 Q N 0.904 120.730 119.800 0.043 0.000 2.096 60 Q HA -0.443 3.943 4.340 0.070 -0.004 0.208 60 Q C 1.791 177.821 176.000 0.049 0.000 0.993 60 Q CA 3.476 59.310 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 -0.489 7.547 8.270 0.031 0.253 0.416 61 K N -1.889 118.521 120.400 0.018 0.000 2.000 61 K HA -0.326 4.000 4.320 0.011 0.000 0.218 61 K C 2.041 178.641 176.600 -0.001 0.000 1.053 61 K CA 3.524 59.812 56.287 0.002 0.000 0.946 61 K CB -0.634 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 2.663 178.874 176.117 0.156 0.000 1.146 62 I CA 2.674 63.849 61.300 -0.208 0.000 1.412 62 I CB -0.996 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 1.150 121.895 120.570 0.292 0.000 2.162 63 I HA -0.488 4.077 4.170 0.657 0.000 0.238 63 I C 1.807 178.050 176.117 0.210 0.000 1.076 63 I CA 2.559 64.090 61.300 0.385 0.000 1.353 63 I CB -0.344 37.782 38.000 0.210 0.000 1.063 63 I HN 0.184 8.335 8.210 0.153 0.151 0.408 64 Q N -0.568 119.305 119.800 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 3.604 59.454 55.803 0.077 0.000 0.883 64 Q CB -0.393 28.373 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 -2.012 118.458 120.400 0.117 0.000 2.103 65 K HA -0.221 4.143 4.320 0.073 0.000 0.204 65 K C 1.382 178.085 176.600 0.173 0.000 1.052 65 K CA 2.637 58.993 56.287 0.115 0.000 0.945 65 K CB -0.082 32.467 32.500 0.080 0.000 0.722 65 K HN -0.189 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 2.286 178.435 176.117 0.054 0.000 1.122 66 I CA 1.212 62.611 61.300 0.164 0.000 1.431 66 I CB 0.593 38.604 38.000 0.018 0.000 1.087 66 I HN -0.088 8.180 8.210 0.345 0.148 0.424 67 L N -0.542 120.715 121.223 0.056 0.000 2.156 67 L HA -0.304 4.040 4.340 0.006 0.000 0.208 67 L C 1.664 178.551 176.870 0.028 0.000 1.095 67 L CA 3.223 58.078 54.840 0.026 0.000 0.770 67 L CB -0.107 41.969 42.059 0.029 0.000 0.914 67 L HN 0.394 8.492 8.230 0.090 0.185 0.439 68 N N -2.950 115.775 118.700 0.041 0.000 2.336 68 N HA -0.052 4.702 4.740 0.023 0.000 0.189 68 N C 0.424 175.953 175.510 0.032 0.000 1.113 68 N CA 0.978 54.047 53.050 0.032 0.000 0.858 68 N CB 0.189 38.696 38.487 0.033 0.000 0.970 68 N HN -0.122 8.172 8.380 0.057 0.121 0.471 69 K N -0.674 119.750 120.400 0.040 0.000 2.569 69 K HA -0.023 4.320 4.320 0.038 0.000 0.193 69 K C 0.374 176.987 176.600 0.022 0.000 1.026 69 K CA 0.122 56.432 56.287 0.037 0.000 1.093 69 K CB -0.850 31.681 32.500 0.052 0.000 0.849 69 K HN -0.833 7.240 8.250 0.045 0.203 0.509 70 G N -1.695 107.114 108.800 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 -0.354 174.552 174.900 0.009 0.000 1.093 70 G CA -0.678 44.427 45.100 0.009 0.000 0.821 70 G HN -0.263 7.913 8.290 0.018 0.124 0.532 71 K N 2.354 122.761 120.400 0.012 0.000 3.233 71 K HA -0.051 4.274 4.320 0.008 0.000 0.283 71 K C -0.769 175.836 176.600 0.008 0.000 1.209 71 K CA -0.223 56.069 56.287 0.010 0.000 1.197 71 K CB -1.670 30.837 32.500 0.012 0.000 1.431 71 K HN -0.317 7.857 8.250 0.015 0.084 0.326 72 A N -0.369 122.455 122.820 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 0.112 8.167 8.150 0.007 0.099 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