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 2jee_1_C DATA FIRST_RESID 3 DATA SEQUENCE MSLEVFEKLE AKVQQAIDTI TLLQMEIEEL KEKNNSLSQE VQNAQHQREE DATA SEQUENCE LERENNHLKE QQNGWQERLQ ALLGRMEEV 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.306 176.300 0.010 0.000 1.140 3 M CA 0.000 55.321 55.300 0.034 0.000 0.988 3 M CB 0.000 32.649 32.600 0.081 0.000 1.302 4 S N 2.897 118.612 115.700 0.026 0.000 2.584 4 S HA 0.228 4.697 4.470 -0.000 0.000 0.270 4 S C 0.865 175.488 174.600 0.038 0.000 1.346 4 S CA -0.706 57.503 58.200 0.015 0.000 1.018 4 S CB 1.132 64.346 63.200 0.023 0.000 0.899 4 S HN 0.878 9.188 8.310 -0.000 0.000 0.542 5 L N 0.274 121.503 121.223 0.010 0.000 2.651 5 L HA -0.060 4.279 4.340 -0.000 0.000 0.236 5 L C 2.386 179.327 176.870 0.118 0.000 1.173 5 L CA 1.163 56.029 54.840 0.044 0.000 0.843 5 L CB -0.250 41.814 42.059 0.009 0.000 0.964 5 L HN 0.795 9.025 8.230 -0.000 0.000 0.454 6 E N -1.103 119.153 120.200 0.093 0.000 2.132 6 E HA -0.049 4.301 4.350 -0.000 0.000 0.193 6 E C 2.116 178.768 176.600 0.086 0.000 0.951 6 E CA 0.949 57.395 56.400 0.077 0.000 0.843 6 E CB 0.155 29.882 29.700 0.046 0.000 0.807 6 E HN 0.297 8.657 8.360 -0.000 0.000 0.467 7 V N 1.774 121.745 119.914 0.094 0.000 2.287 7 V HA -0.246 3.873 4.120 -0.000 0.000 0.248 7 V C 2.327 178.489 176.094 0.114 0.000 1.053 7 V CA 1.927 64.279 62.300 0.086 0.000 1.027 7 V CB -0.781 31.093 31.823 0.084 0.000 0.646 7 V HN 0.179 8.369 8.190 -0.000 0.000 0.447 8 F N 1.186 121.136 119.950 -0.000 0.000 2.065 8 F HA -0.231 4.296 4.527 -0.000 0.000 0.298 8 F C 2.539 178.339 175.800 -0.000 0.000 1.112 8 F CA 2.317 60.317 58.000 -0.000 0.000 1.212 8 F CB -0.269 38.731 39.000 -0.000 0.000 0.975 8 F HN 0.184 8.484 8.300 -0.000 0.000 0.476 9 E N -0.416 119.857 120.200 0.121 0.000 2.208 9 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 9 E C 2.104 178.678 176.600 -0.042 0.000 0.988 9 E CA 0.658 57.066 56.400 0.014 0.000 0.828 9 E CB -0.149 29.608 29.700 0.095 0.000 0.763 9 E HN 0.423 8.783 8.360 -0.000 0.000 0.478 10 K N 0.454 120.842 120.400 -0.021 0.000 2.288 10 K HA -0.016 4.304 4.320 -0.000 0.000 0.201 10 K C 1.989 178.551 176.600 -0.063 0.000 1.048 10 K CA 0.286 56.556 56.287 -0.029 0.000 0.956 10 K CB 0.231 32.728 32.500 -0.005 0.000 0.746 10 K HN 0.103 8.353 8.250 -0.000 0.000 0.461 11 L N 0.253 121.409 121.223 -0.111 0.000 2.084 11 L HA -0.088 4.252 4.340 -0.000 0.000 0.202 11 L C 2.423 179.178 176.870 -0.191 0.000 1.074 11 L CA 0.924 55.676 54.840 -0.146 0.000 0.757 11 L CB -0.281 41.672 42.059 -0.176 0.000 0.918 11 L HN 0.242 8.472 8.230 -0.000 0.000 0.444 12 E N 0.571 120.587 120.200 -0.307 0.000 2.273 12 E HA -0.262 4.088 4.350 -0.000 0.000 0.198 12 E C 1.800 178.312 176.600 -0.146 0.000 1.002 12 E CA 1.288 57.520 56.400 -0.279 0.000 0.828 12 E CB 0.112 29.586 29.700 -0.376 0.000 0.747 12 E HN 0.485 8.845 8.360 -0.000 0.000 0.491 13 A N 0.527 123.281 122.820 -0.111 0.000 2.081 13 A HA 0.038 4.358 4.320 -0.000 0.000 0.214 13 A C 1.920 179.471 177.584 -0.056 0.000 1.158 13 A CA 0.492 52.489 52.037 -0.066 0.000 0.724 13 A CB 0.033 19.005 19.000 -0.047 0.000 0.826 13 A HN 0.088 8.238 8.150 -0.000 0.000 0.463 14 K N -0.336 120.025 120.400 -0.064 0.000 2.167 14 K HA 0.026 4.346 4.320 -0.000 0.000 0.203 14 K C 1.778 178.348 176.600 -0.049 0.000 1.052 14 K CA 0.976 57.234 56.287 -0.049 0.000 0.956 14 K CB -0.106 32.367 32.500 -0.046 0.000 0.735 14 K HN 0.269 8.519 8.250 -0.000 0.000 0.451 15 V N 1.294 121.169 119.914 -0.065 0.000 2.261 15 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 15 V C 2.334 178.401 176.094 -0.045 0.000 1.047 15 V CA 1.732 63.997 62.300 -0.059 0.000 1.015 15 V CB -0.404 31.373 31.823 -0.078 0.000 0.642 15 V HN 0.296 8.486 8.190 -0.000 0.000 0.446 16 Q N 0.084 119.855 119.800 -0.047 0.000 2.065 16 Q HA -0.313 4.027 4.340 -0.000 0.000 0.213 16 Q C 2.287 178.271 176.000 -0.026 0.000 1.012 16 Q CA 2.485 58.267 55.803 -0.034 0.000 0.876 16 Q CB -0.563 28.155 28.738 -0.034 0.000 0.954 16 Q HN 0.650 8.920 8.270 -0.000 0.000 0.413 17 Q N -1.602 118.182 119.800 -0.027 0.000 2.167 17 Q HA -0.104 4.235 4.340 -0.000 0.000 0.202 17 Q C 1.851 177.839 176.000 -0.019 0.000 0.970 17 Q CA 1.145 56.935 55.803 -0.021 0.000 0.855 17 Q CB -0.140 28.585 28.738 -0.021 0.000 0.911 17 Q HN 0.487 8.757 8.270 -0.000 0.000 0.438 18 A N 0.683 123.490 122.820 -0.022 0.000 1.877 18 A HA -0.190 4.129 4.320 -0.000 0.000 0.216 18 A C 1.951 179.525 177.584 -0.017 0.000 1.186 18 A CA 1.130 53.156 52.037 -0.019 0.000 0.620 18 A CB -0.610 18.377 19.000 -0.021 0.000 0.822 18 A HN 0.394 8.544 8.150 -0.000 0.000 0.443 19 I N 0.090 120.648 120.570 -0.018 0.000 2.286 19 I HA -0.227 3.942 4.170 -0.000 0.000 0.248 19 I C 1.164 177.273 176.117 -0.012 0.000 1.115 19 I CA 1.454 62.745 61.300 -0.015 0.000 1.392 19 I CB -0.217 37.773 38.000 -0.016 0.000 1.065 19 I HN 0.232 8.442 8.210 -0.000 0.000 0.418 20 D N -0.242 120.150 120.400 -0.013 0.000 2.403 20 D HA -0.113 4.527 4.640 -0.000 0.000 0.227 20 D C 1.683 177.978 176.300 -0.009 0.000 0.995 20 D CA 1.013 55.007 54.000 -0.011 0.000 0.928 20 D CB 0.027 40.821 40.800 -0.011 0.000 0.887 20 D HN 0.353 8.723 8.370 -0.000 0.000 0.529 21 T N -0.834 113.714 114.554 -0.009 0.000 3.057 21 T HA 0.108 4.458 4.350 -0.000 0.000 0.254 21 T C 1.927 176.623 174.700 -0.007 0.000 0.965 21 T CA -0.406 61.689 62.100 -0.008 0.000 0.978 21 T CB 0.701 69.563 68.868 -0.009 0.000 1.169 21 T HN -0.018 8.222 8.240 -0.000 0.000 0.489 22 I N 2.711 123.276 120.570 -0.008 0.000 2.145 22 I HA -0.213 3.956 4.170 -0.000 0.000 0.244 22 I C 2.302 178.416 176.117 -0.006 0.000 1.075 22 I CA 1.623 62.919 61.300 -0.007 0.000 1.332 22 I CB -2.153 35.843 38.000 -0.008 0.000 1.033 22 I HN 0.284 8.494 8.210 -0.000 0.000 0.410 23 T N 2.288 116.838 114.554 -0.006 0.000 2.453 23 T HA -0.203 4.146 4.350 -0.000 0.000 0.243 23 T C 2.000 176.697 174.700 -0.005 0.000 1.254 23 T CA 1.405 63.501 62.100 -0.006 0.000 1.327 23 T CB -0.930 67.934 68.868 -0.006 0.000 0.885 23 T HN 0.303 8.543 8.240 -0.000 0.000 0.391 24 L N 0.787 122.007 121.223 -0.005 0.000 2.184 24 L HA -0.283 4.057 4.340 -0.000 0.000 0.236 24 L C 2.411 179.279 176.870 -0.004 0.000 1.120 24 L CA 1.986 56.823 54.840 -0.005 0.000 0.844 24 L CB -0.771 41.285 42.059 -0.005 0.000 0.932 24 L HN 0.372 8.602 8.230 -0.000 0.000 0.450 25 L N -1.451 119.770 121.223 -0.005 0.000 2.042 25 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 25 L C 2.651 179.519 176.870 -0.004 0.000 1.076 25 L CA 1.704 56.542 54.840 -0.004 0.000 0.749 25 L CB -0.672 41.384 42.059 -0.004 0.000 0.893 25 L HN 0.476 8.706 8.230 -0.000 0.000 0.432 26 Q N 0.053 119.851 119.800 -0.004 0.000 2.170 26 Q HA -0.209 4.131 4.340 -0.000 0.000 0.203 26 Q C 2.205 178.204 176.000 -0.003 0.000 0.976 26 Q CA 1.714 57.515 55.803 -0.003 0.000 0.858 26 Q CB -0.148 28.588 28.738 -0.004 0.000 0.907 26 Q HN 0.395 8.665 8.270 -0.000 0.000 0.433 27 M N -0.293 119.305 119.600 -0.003 0.000 2.067 27 M HA -0.195 4.285 4.480 -0.000 0.000 0.260 27 M C 1.883 178.181 176.300 -0.003 0.000 1.069 27 M CA 1.968 57.266 55.300 -0.003 0.000 1.117 27 M CB -0.194 32.404 32.600 -0.003 0.000 1.334 27 M HN 0.257 8.547 8.290 -0.000 0.000 0.407 28 E N 0.188 120.386 120.200 -0.003 0.000 2.171 28 E HA -0.218 4.132 4.350 -0.000 0.000 0.197 28 E C 1.880 178.478 176.600 -0.002 0.000 0.997 28 E CA 1.152 57.550 56.400 -0.002 0.000 0.810 28 E CB -0.157 29.541 29.700 -0.002 0.000 0.738 28 E HN 0.502 8.862 8.360 -0.000 0.000 0.467 29 I N 0.847 121.415 120.570 -0.002 0.000 2.163 29 I HA -0.207 3.962 4.170 -0.000 0.000 0.240 29 I C 2.403 178.519 176.117 -0.002 0.000 1.081 29 I CA 1.176 62.475 61.300 -0.002 0.000 1.353 29 I CB -0.672 37.327 38.000 -0.002 0.000 1.054 29 I HN 0.081 8.291 8.210 -0.000 0.000 0.407 30 E N 1.385 121.583 120.200 -0.002 0.000 2.118 30 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 30 E C 2.023 178.622 176.600 -0.002 0.000 0.992 30 E CA 1.445 57.844 56.400 -0.002 0.000 0.804 30 E CB -0.090 29.608 29.700 -0.002 0.000 0.741 30 E HN 0.466 8.826 8.360 -0.000 0.000 0.458 31 E N -0.468 119.731 120.200 -0.002 0.000 2.106 31 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 31 E C 2.071 178.671 176.600 -0.001 0.000 0.984 31 E CA 0.917 57.316 56.400 -0.001 0.000 0.806 31 E CB -0.059 29.640 29.700 -0.001 0.000 0.750 31 E HN 0.296 8.656 8.360 -0.000 0.000 0.458 32 L N 0.645 121.867 121.223 -0.001 0.000 2.131 32 L HA -0.052 4.288 4.340 -0.000 0.000 0.206 32 L C 2.493 179.362 176.870 -0.001 0.000 1.087 32 L CA 0.820 55.659 54.840 -0.001 0.000 0.767 32 L CB -0.415 41.643 42.059 -0.001 0.000 0.917 32 L HN 0.022 8.252 8.230 -0.000 0.000 0.441 33 K N 0.383 120.783 120.400 -0.001 0.000 2.286 33 K HA -0.246 4.073 4.320 -0.000 0.000 0.203 33 K C 1.991 178.590 176.600 -0.001 0.000 1.045 33 K CA 1.564 57.850 56.287 -0.001 0.000 0.935 33 K CB 0.145 32.644 32.500 -0.002 0.000 0.737 33 K HN 0.313 8.563 8.250 -0.000 0.000 0.460 34 E N -0.506 119.693 120.200 -0.001 0.000 2.206 34 E HA -0.093 4.257 4.350 -0.000 0.000 0.195 34 E C 1.601 178.200 176.600 -0.001 0.000 0.935 34 E CA 0.276 56.675 56.400 -0.001 0.000 0.875 34 E CB 0.195 29.894 29.700 -0.001 0.000 0.841 34 E HN 0.014 8.374 8.360 -0.000 0.000 0.477 35 K N 1.141 121.541 120.400 -0.001 0.000 2.362 35 K HA -0.131 4.189 4.320 -0.000 0.000 0.200 35 K C 1.422 178.022 176.600 0.000 0.000 1.046 35 K CA 1.616 57.903 56.287 -0.000 0.000 0.952 35 K CB -0.171 32.329 32.500 -0.000 0.000 0.753 35 K HN 0.094 8.344 8.250 -0.000 0.000 0.466 36 N N -0.754 117.946 118.700 -0.000 0.000 2.336 36 N HA -0.043 4.697 4.740 -0.000 0.000 0.177 36 N C 1.529 177.039 175.510 0.000 0.000 1.018 36 N CA 0.755 53.805 53.050 0.000 0.000 0.878 36 N CB -0.071 38.416 38.487 -0.000 0.000 0.997 36 N HN 0.239 8.619 8.380 -0.000 0.000 0.433 37 N N -0.488 118.212 118.700 -0.001 0.000 2.244 37 N HA -0.125 4.614 4.740 -0.000 0.000 0.183 37 N C 1.614 177.124 175.510 -0.001 0.000 1.016 37 N CA 1.042 54.091 53.050 -0.001 0.000 0.866 37 N CB -0.037 38.449 38.487 -0.002 0.000 0.980 37 N HN 0.245 8.625 8.380 -0.000 0.000 0.430 38 S N 0.006 115.706 115.700 -0.000 0.000 2.368 38 S HA -0.032 4.438 4.470 -0.000 0.000 0.224 38 S C 1.754 176.355 174.600 0.001 0.000 1.029 38 S CA 0.795 58.995 58.200 0.000 0.000 0.988 38 S CB -0.269 62.931 63.200 0.000 0.000 0.838 38 S HN 0.294 8.604 8.310 -0.000 0.000 0.462 39 L N 1.126 122.350 121.223 0.002 0.000 2.179 39 L HA 0.034 4.374 4.340 -0.000 0.000 0.208 39 L C 2.962 179.834 176.870 0.004 0.000 1.096 39 L CA 1.078 55.919 54.840 0.003 0.000 0.779 39 L CB -0.745 41.316 42.059 0.003 0.000 0.922 39 L HN 0.425 8.655 8.230 -0.000 0.000 0.443 40 S N 0.142 115.843 115.700 0.003 0.000 2.359 40 S HA -0.302 4.168 4.470 -0.000 0.000 0.224 40 S C 2.019 176.621 174.600 0.003 0.000 1.035 40 S CA 1.917 60.119 58.200 0.003 0.000 1.018 40 S CB -0.136 63.065 63.200 0.001 0.000 0.876 40 S HN 0.417 8.727 8.310 -0.000 0.000 0.448 41 Q N 1.352 121.153 119.800 0.001 0.000 2.135 41 Q HA -0.119 4.221 4.340 -0.000 0.000 0.204 41 Q C 1.981 177.985 176.000 0.006 0.000 0.981 41 Q CA 2.408 58.212 55.803 0.001 0.000 0.856 41 Q CB -0.612 28.125 28.738 -0.002 0.000 0.902 41 Q HN 0.804 9.074 8.270 -0.000 0.000 0.425 42 E N -1.117 119.087 120.200 0.007 0.000 2.046 42 E HA -0.111 4.239 4.350 -0.000 0.000 0.190 42 E C 1.691 178.301 176.600 0.015 0.000 0.982 42 E CA 1.145 57.552 56.400 0.011 0.000 0.800 42 E CB -0.010 29.695 29.700 0.009 0.000 0.756 42 E HN 0.260 8.620 8.360 -0.000 0.000 0.449 43 V N 1.179 121.101 119.914 0.013 0.000 3.140 43 V HA -0.223 3.897 4.120 -0.000 0.000 0.269 43 V C 2.182 178.290 176.094 0.023 0.000 1.149 43 V CA 1.976 64.286 62.300 0.016 0.000 1.162 43 V CB -0.343 31.487 31.823 0.012 0.000 0.756 43 V HN 0.337 8.527 8.190 -0.000 0.000 0.523 44 Q N -0.524 119.290 119.800 0.023 0.000 2.324 44 Q HA -0.008 4.332 4.340 -0.000 0.000 0.207 44 Q C 1.879 177.914 176.000 0.058 0.000 0.928 44 Q CA 1.057 56.879 55.803 0.031 0.000 0.890 44 Q CB 0.094 28.838 28.738 0.010 0.000 1.001 44 Q HN 0.588 8.858 8.270 -0.000 0.000 0.517 45 N N -0.056 118.675 118.700 0.051 0.000 2.409 45 N HA 0.040 4.780 4.740 -0.000 0.000 0.179 45 N C 1.156 176.710 175.510 0.074 0.000 1.032 45 N CA 0.974 54.071 53.050 0.079 0.000 0.898 45 N CB 0.051 38.570 38.487 0.053 0.000 0.971 45 N HN 0.361 8.741 8.380 -0.000 0.000 0.441 46 A N -0.099 122.750 122.820 0.047 0.000 1.929 46 A HA -0.081 4.238 4.320 -0.000 0.000 0.216 46 A C 2.118 179.722 177.584 0.033 0.000 1.176 46 A CA 1.089 53.145 52.037 0.032 0.000 0.628 46 A CB -0.274 18.739 19.000 0.021 0.000 0.816 46 A HN 0.125 8.275 8.150 -0.000 0.000 0.444 47 Q N -1.023 118.806 119.800 0.048 0.000 2.062 47 Q HA -0.093 4.247 4.340 -0.000 0.000 0.196 47 Q C 1.847 177.884 176.000 0.062 0.000 0.967 47 Q CA 1.857 57.688 55.803 0.046 0.000 0.832 47 Q CB -0.474 28.292 28.738 0.047 0.000 0.899 47 Q HN 0.851 9.121 8.270 -0.000 0.000 0.442 48 H N -0.582 118.488 119.070 0.001 0.000 2.521 48 H HA 0.013 4.568 4.556 -0.001 0.000 0.286 48 H C 1.718 177.047 175.328 0.001 0.000 1.034 48 H CA 1.548 57.596 56.048 0.001 0.000 1.278 48 H CB 0.354 30.116 29.762 -0.000 0.000 1.386 48 H HN 0.261 8.541 8.280 -0.000 0.000 0.567 49 Q N -0.567 119.202 119.800 -0.052 0.000 2.259 49 Q HA 0.040 4.379 4.340 -0.000 0.000 0.201 49 Q C 2.263 178.216 176.000 -0.078 0.000 0.938 49 Q CA 0.085 55.834 55.803 -0.091 0.000 0.872 49 Q CB 0.262 28.990 28.738 -0.016 0.000 0.971 49 Q HN 0.367 8.637 8.270 -0.000 0.000 0.494 50 R N 0.494 120.970 120.500 -0.041 0.000 2.081 50 R HA -0.124 4.215 4.340 -0.000 0.000 0.235 50 R C 1.767 178.044 176.300 -0.040 0.000 1.131 50 R CA 1.402 57.485 56.100 -0.029 0.000 0.960 50 R CB 0.014 30.308 30.300 -0.011 0.000 0.856 50 R HN 0.240 8.510 8.270 -0.000 0.000 0.436 51 E N -0.092 120.078 120.200 -0.051 0.000 2.516 51 E HA -0.164 4.186 4.350 -0.000 0.000 0.199 51 E C 1.101 177.653 176.600 -0.079 0.000 1.069 51 E CA 0.592 56.962 56.400 -0.049 0.000 0.876 51 E CB 0.289 29.969 29.700 -0.033 0.000 0.843 51 E HN 0.303 8.663 8.360 -0.000 0.000 0.530 52 E N -0.684 119.448 120.200 -0.114 0.000 2.490 52 E HA 0.058 4.408 4.350 -0.000 0.000 0.209 52 E C 1.645 178.200 176.600 -0.074 0.000 0.971 52 E CA -0.171 56.151 56.400 -0.129 0.000 0.988 52 E CB 0.491 30.051 29.700 -0.233 0.000 1.029 52 E HN 0.221 8.581 8.360 -0.000 0.000 0.496 53 L N 0.739 121.929 121.223 -0.054 0.000 2.062 53 L HA -0.020 4.320 4.340 -0.000 0.000 0.202 53 L C 2.171 179.033 176.870 -0.013 0.000 1.079 53 L CA 0.897 55.721 54.840 -0.027 0.000 0.755 53 L CB -0.470 41.577 42.059 -0.021 0.000 0.913 53 L HN 0.135 8.365 8.230 -0.000 0.000 0.445 54 E N -0.009 120.183 120.200 -0.013 0.000 2.312 54 E HA -0.333 4.017 4.350 -0.000 0.000 0.209 54 E C 2.212 178.815 176.600 0.005 0.000 1.047 54 E CA 1.571 57.970 56.400 -0.003 0.000 0.840 54 E CB -0.067 29.630 29.700 -0.006 0.000 0.738 54 E HN 0.306 8.666 8.360 -0.000 0.000 0.478 55 R N 0.185 120.684 120.500 -0.002 0.000 2.090 55 R HA -0.100 4.240 4.340 -0.000 0.000 0.219 55 R C 2.220 178.542 176.300 0.038 0.000 1.100 55 R CA 1.085 57.192 56.100 0.011 0.000 0.991 55 R CB 0.086 30.380 30.300 -0.010 0.000 0.893 55 R HN -0.063 8.207 8.270 -0.000 0.000 0.443 56 E N 0.882 121.096 120.200 0.023 0.000 2.072 56 E HA -0.203 4.146 4.350 -0.000 0.000 0.191 56 E C 1.633 178.289 176.600 0.094 0.000 0.985 56 E CA 1.412 57.845 56.400 0.054 0.000 0.801 56 E CB -0.297 29.413 29.700 0.017 0.000 0.750 56 E HN 0.224 8.584 8.360 -0.000 0.000 0.452 57 N N 0.687 119.418 118.700 0.051 0.000 2.036 57 N HA -0.226 4.514 4.740 -0.000 0.000 0.195 57 N C 1.427 176.965 175.510 0.047 0.000 1.037 57 N CA 1.967 55.042 53.050 0.041 0.000 0.855 57 N CB -0.449 38.051 38.487 0.021 0.000 1.033 57 N HN 0.324 8.704 8.380 -0.000 0.000 0.423 58 N N -1.092 117.638 118.700 0.049 0.000 2.223 58 N HA -0.190 4.549 4.740 -0.000 0.000 0.185 58 N C 1.722 177.270 175.510 0.063 0.000 1.016 58 N CA 0.853 53.929 53.050 0.045 0.000 0.863 58 N CB -0.229 38.282 38.487 0.040 0.000 0.983 58 N HN 0.446 8.826 8.380 -0.000 0.000 0.429 59 H N 0.867 119.944 119.070 0.012 0.000 2.387 59 H HA -0.008 4.547 4.556 -0.001 0.000 0.299 59 H C 1.812 177.159 175.328 0.031 0.000 1.090 59 H CA 1.318 57.377 56.048 0.019 0.000 1.332 59 H CB -0.028 29.744 29.762 0.016 0.000 1.386 59 H HN 0.130 8.410 8.280 -0.000 0.000 0.516 60 L N -0.273 120.937 121.223 -0.021 0.000 2.034 60 L HA -0.067 4.273 4.340 -0.000 0.000 0.203 60 L C 2.554 179.395 176.870 -0.049 0.000 1.074 60 L CA 1.280 56.088 54.840 -0.052 0.000 0.748 60 L CB -0.485 41.593 42.059 0.031 0.000 0.905 60 L HN 0.151 8.382 8.230 -0.000 0.000 0.439 61 K N 0.561 120.951 120.400 -0.016 0.000 2.189 61 K HA -0.262 4.058 4.320 -0.000 0.000 0.207 61 K C 1.929 178.521 176.600 -0.013 0.000 1.046 61 K CA 1.612 57.894 56.287 -0.008 0.000 0.928 61 K CB -0.100 32.400 32.500 0.001 0.000 0.720 61 K HN 0.276 8.526 8.250 -0.000 0.000 0.458 62 E N -0.428 119.749 120.200 -0.039 0.000 2.016 62 E HA -0.183 4.167 4.350 -0.000 0.000 0.190 62 E C 2.019 178.589 176.600 -0.050 0.000 0.985 62 E CA 0.908 57.280 56.400 -0.046 0.000 0.802 62 E CB -0.075 29.588 29.700 -0.062 0.000 0.762 62 E HN 0.395 8.755 8.360 -0.000 0.000 0.448 63 Q N 0.422 120.155 119.800 -0.112 0.000 2.297 63 Q HA -0.252 4.088 4.340 -0.000 0.000 0.208 63 Q C 2.078 178.180 176.000 0.170 0.000 0.981 63 Q CA 1.552 57.337 55.803 -0.030 0.000 0.876 63 Q CB 0.042 28.701 28.738 -0.131 0.000 0.921 63 Q HN 0.307 8.577 8.270 -0.000 0.000 0.446 64 Q N -0.241 119.621 119.800 0.103 0.000 2.163 64 Q HA -0.091 4.249 4.340 -0.000 0.000 0.198 64 Q C 1.138 177.217 176.000 0.131 0.000 0.954 64 Q CA 1.057 56.940 55.803 0.134 0.000 0.851 64 Q CB 0.042 28.802 28.738 0.035 0.000 0.928 64 Q HN 0.501 8.771 8.270 -0.000 0.000 0.459 65 N N -0.094 118.647 118.700 0.069 0.000 2.364 65 N HA -0.099 4.641 4.740 -0.000 0.000 0.183 65 N C 1.566 177.106 175.510 0.050 0.000 1.022 65 N CA 0.465 53.545 53.050 0.050 0.000 0.883 65 N CB -0.058 38.442 38.487 0.020 0.000 0.965 65 N HN 0.345 8.725 8.380 -0.000 0.000 0.438 66 G N 0.850 109.682 108.800 0.054 0.000 2.637 66 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.215 66 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.215 66 G C 0.760 175.662 174.900 0.003 0.000 1.289 66 G CA 0.604 45.696 45.100 -0.015 0.000 0.816 66 G HN 0.356 8.646 8.290 -0.000 0.000 0.580 67 W N 0.840 122.123 121.300 -0.029 0.000 2.313 67 W HA -0.084 4.576 4.660 0.000 0.000 0.293 67 W C 2.844 179.353 176.519 -0.017 0.000 1.216 67 W CA 1.362 58.695 57.345 -0.021 0.000 1.223 67 W CB -0.481 28.966 29.460 -0.020 0.000 1.138 67 W HN 0.348 8.528 8.180 -0.000 0.000 0.535 68 Q N 0.832 120.763 119.800 0.220 0.000 2.368 68 Q HA -0.205 4.135 4.340 -0.000 0.000 0.210 68 Q C 1.492 177.539 176.000 0.077 0.000 0.982 68 Q CA 1.911 57.786 55.803 0.120 0.000 0.884 68 Q CB -0.158 28.628 28.738 0.079 0.000 0.933 68 Q HN 0.408 8.678 8.270 -0.000 0.000 0.460 69 E N -1.175 119.060 120.200 0.059 0.000 2.256 69 E HA 0.046 4.395 4.350 -0.000 0.000 0.198 69 E C 1.731 178.338 176.600 0.011 0.000 0.908 69 E CA -0.257 56.157 56.400 0.023 0.000 0.915 69 E CB -0.193 29.506 29.700 -0.002 0.000 0.890 69 E HN 0.164 8.524 8.360 -0.000 0.000 0.484 70 R N 1.538 122.030 120.500 -0.012 0.000 2.226 70 R HA -0.165 4.175 4.340 -0.000 0.000 0.246 70 R C 2.244 178.567 176.300 0.037 0.000 1.161 70 R CA 0.823 56.899 56.100 -0.039 0.000 0.997 70 R CB -0.267 29.931 30.300 -0.169 0.000 0.870 70 R HN 0.181 8.451 8.270 -0.000 0.000 0.465 71 L N 0.509 121.787 121.223 0.090 0.000 2.131 71 L HA -0.070 4.270 4.340 -0.000 0.000 0.206 71 L C 2.399 179.299 176.870 0.051 0.000 1.087 71 L CA 1.567 56.462 54.840 0.092 0.000 0.767 71 L CB -0.329 41.793 42.059 0.105 0.000 0.917 71 L HN 0.117 8.347 8.230 -0.000 0.000 0.441 72 Q N -0.631 119.191 119.800 0.038 0.000 2.212 72 Q HA -0.075 4.265 4.340 -0.000 0.000 0.199 72 Q C 2.056 178.064 176.000 0.013 0.000 0.950 72 Q CA 0.973 56.790 55.803 0.023 0.000 0.863 72 Q CB 0.001 28.750 28.738 0.019 0.000 0.944 72 Q HN 0.663 8.933 8.270 -0.000 0.000 0.465 73 A N 1.414 124.238 122.820 0.007 0.000 1.834 73 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 73 A C 2.030 179.616 177.584 0.005 0.000 1.203 73 A CA 1.430 53.466 52.037 -0.001 0.000 0.621 73 A CB -1.134 17.857 19.000 -0.015 0.000 0.841 73 A HN 0.445 8.595 8.150 -0.000 0.000 0.446 74 L N -0.784 120.445 121.223 0.011 0.000 2.151 74 L HA -0.278 4.062 4.340 -0.000 0.000 0.215 74 L C 2.581 179.461 176.870 0.018 0.000 1.084 74 L CA 1.401 56.251 54.840 0.018 0.000 0.764 74 L CB -0.474 41.606 42.059 0.034 0.000 0.891 74 L HN 0.429 8.659 8.230 -0.000 0.000 0.435 75 L N -1.458 119.776 121.223 0.019 0.000 2.095 75 L HA -0.054 4.286 4.340 -0.000 0.000 0.204 75 L C 2.656 179.532 176.870 0.010 0.000 1.080 75 L CA 1.104 55.953 54.840 0.016 0.000 0.759 75 L CB -0.970 41.099 42.059 0.017 0.000 0.914 75 L HN 0.285 8.515 8.230 -0.000 0.000 0.439 76 G N -0.140 108.665 108.800 0.008 0.000 2.446 76 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.217 76 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.217 76 G C 1.696 176.598 174.900 0.003 0.000 1.168 76 G CA 0.815 45.917 45.100 0.005 0.000 0.771 76 G HN 0.249 8.539 8.290 -0.000 0.000 0.551 77 R N -0.297 120.205 120.500 0.003 0.000 2.127 77 R HA 0.004 4.343 4.340 -0.000 0.000 0.238 77 R C 2.434 178.736 176.300 0.004 0.000 1.134 77 R CA 1.647 57.749 56.100 0.002 0.000 0.975 77 R CB -0.276 30.025 30.300 0.001 0.000 0.865 77 R HN 0.471 8.741 8.270 -0.000 0.000 0.447 78 M N 0.151 119.755 119.600 0.006 0.000 2.288 78 M HA -0.064 4.415 4.480 -0.000 0.000 0.266 78 M C 0.795 177.099 176.300 0.006 0.000 1.072 78 M CA 1.615 56.920 55.300 0.007 0.000 1.132 78 M CB 0.347 32.953 32.600 0.010 0.000 1.386 78 M HN 0.083 8.373 8.290 -0.000 0.000 0.432 79 E N 0.337 120.540 120.200 0.005 0.000 2.489 79 E HA -0.016 4.334 4.350 -0.000 0.000 0.193 79 E C 0.288 176.890 176.600 0.003 0.000 1.057 79 E CA 0.223 56.625 56.400 0.004 0.000 0.866 79 E CB 0.399 30.102 29.700 0.004 0.000 0.916 79 E HN 0.642 9.002 8.360 -0.000 0.000 0.500 80 E N -0.943 119.259 120.200 0.003 0.000 4.369 80 E HA 0.662 5.012 4.350 -0.000 0.000 0.215 80 E C -0.061 176.540 176.600 0.001 0.000 1.019 80 E CA -0.309 56.092 56.400 0.002 0.000 1.158 80 E CB 0.889 30.589 29.700 0.001 0.000 1.929 80 E HN -0.025 8.335 8.360 -0.000 0.000 0.426 81 V N 0.000 119.915 119.914 0.001 0.000 2.409 81 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 81 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 81 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 81 V HN 0.000 8.190 8.190 -0.000 0.000 0.556