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 1j46_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQDRVKRPMN AFIVWSRDQR RKMALENPRM RNSEISKQLG YQWKMLTEAE DATA SEQUENCE KWPFFQEAQK LQAMHREKYP NYKYRPRRKA KMLPK 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 4.481 4.480 0.002 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 Q N 2.875 122.676 119.800 0.001 0.000 2.293 2 Q HA 0.218 4.558 4.340 0.000 0.000 0.261 2 Q C -0.976 175.023 176.000 -0.002 0.000 0.960 2 Q CA -0.407 55.396 55.803 -0.001 0.000 0.882 2 Q CB 1.295 30.031 28.738 -0.003 0.000 1.275 2 Q HN 0.170 8.441 8.270 0.001 0.000 0.445 3 D N 2.543 122.940 120.400 -0.005 0.000 2.249 3 D HA 0.112 4.752 4.640 -0.001 0.000 0.246 3 D C -0.705 175.582 176.300 -0.023 0.000 1.114 3 D CA -0.181 53.815 54.000 -0.007 0.000 0.854 3 D CB 0.956 41.757 40.800 0.001 0.000 1.132 3 D HN 0.070 8.437 8.370 -0.004 0.000 0.461 4 R N 3.110 123.603 120.500 -0.012 0.000 2.410 4 R HA 0.124 4.456 4.340 -0.013 0.000 0.288 4 R C -0.747 175.538 176.300 -0.025 0.000 1.051 4 R CA -0.417 55.679 56.100 -0.006 0.000 1.021 4 R CB 0.861 31.174 30.300 0.022 0.000 1.032 4 R HN 0.240 8.508 8.270 -0.002 0.000 0.481 5 V N 3.431 123.322 119.914 -0.038 0.000 2.461 5 V HA -0.009 4.045 4.120 -0.111 0.000 0.275 5 V C -0.046 176.031 176.094 -0.028 0.000 1.047 5 V CA -0.534 61.698 62.300 -0.115 0.000 0.955 5 V CB 0.253 31.854 31.823 -0.370 0.000 0.988 5 V HN 0.119 8.317 8.190 0.012 0.000 0.471 6 K N 6.820 127.196 120.400 -0.040 0.000 2.098 6 K HA 0.155 4.482 4.320 0.012 0.000 0.257 6 K C -0.732 175.750 176.600 -0.198 0.000 0.999 6 K CA -0.765 55.490 56.287 -0.054 0.000 0.924 6 K CB 0.875 33.348 32.500 -0.046 0.000 1.028 6 K HN 0.111 8.353 8.250 -0.013 0.000 0.466 7 R N 1.053 121.461 120.500 -0.153 0.000 2.694 7 R HA 0.006 4.167 4.340 -0.298 0.000 0.268 7 R C -1.583 174.477 176.300 -0.399 0.000 1.061 7 R CA -1.398 54.550 56.100 -0.252 0.000 1.133 7 R CB -0.417 29.795 30.300 -0.147 0.000 1.020 7 R HN 0.090 8.326 8.270 -0.055 0.000 0.475 8 P HA -0.049 4.049 4.420 -0.536 0.000 0.266 8 P C -0.791 176.368 177.300 -0.235 0.000 1.195 8 P CA -0.027 62.818 63.100 -0.425 0.000 0.768 8 P CB 0.414 31.940 31.700 -0.290 0.000 0.838 9 M N 2.955 122.443 119.600 -0.186 0.000 2.219 9 M HA -0.022 4.383 4.480 -0.125 0.000 0.353 9 M C -0.609 175.617 176.300 -0.124 0.000 1.304 9 M CA 0.498 55.719 55.300 -0.132 0.000 1.115 9 M CB 0.391 32.926 32.600 -0.108 0.000 1.664 9 M HN -0.029 8.145 8.290 -0.192 0.000 0.459 10 N N 2.883 121.512 118.700 -0.118 0.000 2.408 10 N HA -0.017 4.632 4.740 -0.153 0.000 0.260 10 N C 1.092 176.493 175.510 -0.182 0.000 1.242 10 N CA -0.148 52.814 53.050 -0.146 0.000 0.959 10 N CB 1.329 39.739 38.487 -0.128 0.000 1.201 10 N HN 0.168 8.486 8.380 -0.102 0.000 0.511 11 A N 1.212 123.845 122.820 -0.312 0.000 1.958 11 A HA -0.280 3.946 4.320 -0.156 0.000 0.221 11 A C 2.151 179.546 177.584 -0.314 0.000 1.178 11 A CA 3.263 55.103 52.037 -0.327 0.000 0.642 11 A CB -0.235 18.238 19.000 -0.878 0.000 0.816 11 A HN 0.545 8.460 8.150 -0.393 0.000 0.453 12 F N -0.477 119.125 119.950 -0.581 0.000 2.187 12 F HA -0.171 3.470 4.527 -1.476 0.000 0.295 12 F C 1.112 176.689 175.800 -0.371 0.000 1.091 12 F CA 2.957 60.442 58.000 -0.859 0.000 1.308 12 F CB -0.047 38.413 39.000 -0.899 0.000 1.030 12 F HN -0.250 7.895 8.300 -0.235 0.014 0.487 13 I N -0.656 119.872 120.570 -0.069 0.000 2.226 13 I HA -0.307 3.818 4.170 -0.074 0.000 0.245 13 I C 2.619 178.615 176.117 -0.201 0.000 1.100 13 I CA 3.068 64.312 61.300 -0.094 0.000 1.374 13 I CB -0.925 37.062 38.000 -0.022 0.000 1.057 13 I HN -0.250 7.968 8.210 0.012 0.000 0.413 14 V N -0.028 119.799 119.914 -0.145 0.000 2.295 14 V HA -0.470 3.596 4.120 -0.090 0.000 0.246 14 V C 1.741 177.776 176.094 -0.098 0.000 1.049 14 V CA 4.701 66.951 62.300 -0.083 0.000 1.024 14 V CB -0.123 31.701 31.823 0.001 0.000 0.648 14 V HN 0.222 8.334 8.190 -0.130 0.000 0.447 15 W N 0.067 121.145 121.300 -0.369 0.000 2.392 15 W HA -0.386 4.101 4.660 -0.288 0.000 0.279 15 W C 0.972 177.137 176.519 -0.591 0.000 1.225 15 W CA 4.024 61.056 57.345 -0.522 0.000 1.233 15 W CB 0.209 29.147 29.460 -0.871 0.000 1.122 15 W HN -0.109 8.027 8.180 -0.073 0.000 0.561 16 S N 0.166 115.415 115.700 -0.752 0.000 2.406 16 S HA -0.293 3.404 4.470 -1.288 0.000 0.224 16 S C 2.327 176.594 174.600 -0.555 0.000 1.030 16 S CA 2.840 60.502 58.200 -0.897 0.000 0.958 16 S CB -0.310 62.386 63.200 -0.840 0.000 0.811 16 S HN 0.326 8.037 8.310 -0.612 0.232 0.489 17 R N 2.528 122.803 120.500 -0.374 0.000 2.096 17 R HA -0.420 3.798 4.340 -0.203 0.000 0.240 17 R C 2.338 178.484 176.300 -0.256 0.000 1.139 17 R CA 3.732 59.687 56.100 -0.243 0.000 0.952 17 R CB -0.171 30.031 30.300 -0.163 0.000 0.854 17 R HN 0.087 8.146 8.270 -0.351 0.000 0.436 18 D N -2.656 117.570 120.400 -0.290 0.000 2.183 18 D HA -0.058 4.474 4.640 -0.181 0.000 0.205 18 D C 2.112 178.198 176.300 -0.357 0.000 0.962 18 D CA 2.481 56.332 54.000 -0.249 0.000 0.849 18 D CB 0.190 40.892 40.800 -0.163 0.000 0.978 18 D HN -0.747 7.440 8.370 -0.306 0.000 0.488 19 Q N 0.260 119.682 119.800 -0.629 0.000 2.083 19 Q HA -0.230 3.809 4.340 -0.502 0.000 0.198 19 Q C 2.119 177.832 176.000 -0.480 0.000 0.969 19 Q CA 2.753 58.127 55.803 -0.715 0.000 0.838 19 Q CB 0.059 27.887 28.738 -1.517 0.000 0.900 19 Q HN -0.438 7.360 8.270 -0.786 0.000 0.436 20 R N -0.894 119.329 120.500 -0.462 0.000 2.091 20 R HA -0.411 3.791 4.340 -0.230 0.000 0.238 20 R C 2.338 178.529 176.300 -0.183 0.000 1.136 20 R CA 3.600 59.538 56.100 -0.269 0.000 0.959 20 R CB -0.033 30.130 30.300 -0.227 0.000 0.856 20 R HN 0.633 8.411 8.270 -0.569 0.150 0.437 21 R N -1.910 118.482 120.500 -0.179 0.000 2.092 21 R HA -0.234 4.048 4.340 -0.097 0.000 0.231 21 R C 1.880 178.115 176.300 -0.109 0.000 1.119 21 R CA 2.632 58.659 56.100 -0.121 0.000 0.970 21 R CB -0.459 29.776 30.300 -0.109 0.000 0.864 21 R HN -0.622 7.518 8.270 -0.216 0.000 0.440 22 K N 0.129 120.447 120.400 -0.136 0.000 2.032 22 K HA -0.341 3.933 4.320 -0.077 0.000 0.209 22 K C 2.487 179.040 176.600 -0.078 0.000 1.048 22 K CA 3.381 59.607 56.287 -0.101 0.000 0.927 22 K CB -0.161 32.265 32.500 -0.123 0.000 0.712 22 K HN -0.564 7.491 8.250 -0.183 0.085 0.441 23 M N -1.475 118.069 119.600 -0.093 0.000 2.229 23 M HA -0.253 4.206 4.480 -0.035 0.000 0.264 23 M C 1.505 177.779 176.300 -0.043 0.000 1.063 23 M CA 1.935 57.201 55.300 -0.056 0.000 1.114 23 M CB -0.221 32.346 32.600 -0.056 0.000 1.387 23 M HN -0.045 8.163 8.290 -0.137 0.000 0.420 24 A N -0.640 122.147 122.820 -0.055 0.000 1.929 24 A HA -0.149 4.334 4.320 -0.031 -0.182 0.216 24 A C 1.976 179.540 177.584 -0.033 0.000 1.176 24 A CA 2.544 54.557 52.037 -0.040 0.000 0.628 24 A CB -0.617 18.354 19.000 -0.047 0.000 0.816 24 A HN -0.246 7.748 8.150 -0.075 0.111 0.444 25 L N -3.319 117.882 121.223 -0.037 0.000 2.109 25 L HA -0.356 3.969 4.340 -0.025 0.000 0.207 25 L C 2.343 179.201 176.870 -0.020 0.000 1.086 25 L CA 2.769 57.592 54.840 -0.028 0.000 0.760 25 L CB -0.119 41.922 42.059 -0.030 0.000 0.910 25 L HN -0.161 8.041 8.230 -0.047 0.000 0.437 26 E N -2.911 117.277 120.200 -0.020 0.000 2.230 26 E HA -0.115 4.230 4.350 -0.008 0.000 0.192 26 E C 0.541 177.136 176.600 -0.008 0.000 0.987 26 E CA 1.757 58.150 56.400 -0.011 0.000 0.841 26 E CB 0.869 30.565 29.700 -0.007 0.000 0.783 26 E HN -0.436 7.908 8.360 -0.027 0.000 0.481 27 N N -2.720 115.973 118.700 -0.012 0.000 2.813 27 N HA 0.447 5.184 4.740 -0.005 0.000 0.282 27 N C -1.418 174.085 175.510 -0.012 0.000 1.748 27 N CA -2.189 50.856 53.050 -0.008 0.000 0.860 27 N CB 0.241 38.726 38.487 -0.004 0.000 1.204 27 N HN 0.112 8.254 8.380 -0.018 0.227 0.490 28 P HA -0.021 4.436 4.420 -0.018 -0.047 0.237 28 P C -0.314 176.979 177.300 -0.011 0.000 1.178 28 P CA 0.912 64.004 63.100 -0.014 0.000 0.766 28 P CB 0.371 32.063 31.700 -0.014 0.000 0.876 29 R N -3.094 117.401 120.500 -0.008 0.000 2.437 29 R HA 0.261 4.597 4.340 -0.006 0.000 0.257 29 R C -0.674 175.624 176.300 -0.004 0.000 0.927 29 R CA -0.882 55.214 56.100 -0.006 0.000 1.078 29 R CB 0.143 30.441 30.300 -0.004 0.000 1.161 29 R HN -0.080 8.120 8.270 -0.007 0.066 0.529 30 M N 0.986 120.584 119.600 -0.004 0.000 2.211 30 M HA -0.017 4.462 4.480 -0.000 0.000 0.356 30 M C -0.512 175.787 176.300 -0.002 0.000 1.216 30 M CA -0.401 54.898 55.300 -0.001 0.000 1.134 30 M CB 0.848 33.448 32.600 0.001 0.000 1.564 30 M HN -0.899 7.222 8.290 -0.006 0.165 0.463 31 R N 4.172 124.672 120.500 0.001 0.000 2.539 31 R HA 0.021 4.360 4.340 -0.002 0.000 0.275 31 R C 0.473 176.776 176.300 0.004 0.000 1.077 31 R CA -0.168 55.933 56.100 0.001 0.000 1.097 31 R CB 1.299 31.600 30.300 0.002 0.000 1.018 31 R HN 0.233 8.504 8.270 0.002 0.000 0.483 32 N N 2.462 121.163 118.700 0.003 0.000 2.272 32 N HA -0.309 4.435 4.740 0.006 0.000 0.185 32 N C 1.645 177.166 175.510 0.019 0.000 1.014 32 N CA 3.475 56.530 53.050 0.008 0.000 0.870 32 N CB -0.679 37.810 38.487 0.003 0.000 0.975 32 N HN 0.625 9.005 8.380 -0.000 0.000 0.433 33 S N -0.605 115.104 115.700 0.015 0.000 2.382 33 S HA -0.271 4.212 4.470 0.021 0.000 0.228 33 S C 2.044 176.659 174.600 0.025 0.000 1.027 33 S CA 3.633 61.844 58.200 0.019 0.000 0.991 33 S CB -0.740 62.467 63.200 0.012 0.000 0.823 33 S HN 0.388 8.680 8.310 0.010 0.023 0.469 34 E N 1.559 121.772 120.200 0.021 0.000 2.086 34 E HA -0.147 4.218 4.350 0.025 0.000 0.190 34 E C 2.252 178.876 176.600 0.040 0.000 0.975 34 E CA 2.302 58.717 56.400 0.025 0.000 0.813 34 E CB 0.167 29.875 29.700 0.014 0.000 0.768 34 E HN -0.690 7.583 8.360 0.016 0.097 0.457 35 I N 0.720 121.312 120.570 0.037 0.000 2.179 35 I HA -0.569 3.633 4.170 0.054 0.000 0.242 35 I C 1.713 177.883 176.117 0.088 0.000 1.088 35 I CA 4.437 65.767 61.300 0.050 0.000 1.357 35 I CB -0.230 37.784 38.000 0.022 0.000 1.051 35 I HN 0.062 8.287 8.210 0.025 0.000 0.409 36 S N -0.245 115.506 115.700 0.084 0.000 2.402 36 S HA -0.409 4.169 4.470 0.180 0.000 0.233 36 S C 1.871 176.561 174.600 0.150 0.000 1.030 36 S CA 3.691 61.970 58.200 0.131 0.000 1.003 36 S CB -0.470 62.783 63.200 0.089 0.000 0.813 36 S HN 0.397 8.624 8.310 0.058 0.118 0.477 37 K N 1.295 121.760 120.400 0.109 0.000 2.062 37 K HA -0.264 4.124 4.320 0.114 0.000 0.205 37 K C 2.481 179.182 176.600 0.169 0.000 1.051 37 K CA 3.133 59.488 56.287 0.113 0.000 0.941 37 K CB -0.178 32.361 32.500 0.065 0.000 0.719 37 K HN -0.764 7.401 8.250 0.082 0.134 0.440 38 Q N -0.417 119.476 119.800 0.155 0.000 2.123 38 Q HA -0.255 4.207 4.340 0.203 0.000 0.199 38 Q C 2.572 178.764 176.000 0.320 0.000 0.966 38 Q CA 3.189 59.114 55.803 0.203 0.000 0.845 38 Q CB 0.145 28.962 28.738 0.132 0.000 0.907 38 Q HN -0.309 7.956 8.270 0.117 0.075 0.439 39 L N -1.007 120.407 121.223 0.319 0.000 2.046 39 L HA -0.390 4.268 4.340 0.530 0.000 0.208 39 L C 2.143 179.378 176.870 0.609 0.000 1.077 39 L CA 3.084 58.221 54.840 0.495 0.000 0.747 39 L CB -0.675 41.643 42.059 0.432 0.000 0.896 39 L HN 0.661 9.037 8.230 0.244 0.000 0.432 40 G N -1.784 107.298 108.800 0.469 0.000 2.422 40 G HA2 -0.375 3.857 3.960 0.454 0.000 0.218 40 G HA3 -0.375 3.719 3.960 0.223 0.000 0.218 40 G C 0.802 175.906 174.900 0.341 0.000 1.146 40 G CA 2.081 47.404 45.100 0.371 0.000 0.769 40 G HN -0.317 8.198 8.290 0.375 0.000 0.547 41 Y N 2.653 123.071 120.300 0.196 0.000 2.163 41 Y HA -0.377 4.237 4.550 0.106 0.000 0.288 41 Y C 1.873 177.861 175.900 0.146 0.000 1.136 41 Y CA 3.475 61.657 58.100 0.137 0.000 1.147 41 Y CB 0.276 38.799 38.460 0.106 0.000 0.987 41 Y HN -0.512 7.933 8.280 0.427 0.092 0.509 42 Q N -2.856 117.117 119.800 0.288 0.000 2.079 42 Q HA -0.329 4.044 4.340 0.056 0.000 0.200 42 Q C 2.584 178.635 176.000 0.085 0.000 0.974 42 Q CA 2.614 58.529 55.803 0.186 0.000 0.840 42 Q CB -0.253 28.697 28.738 0.353 0.000 0.898 42 Q HN 0.294 8.718 8.270 0.440 0.110 0.430 43 W N 0.873 122.138 121.300 -0.059 0.000 2.342 43 W HA -0.348 3.908 4.660 -0.674 0.000 0.297 43 W C 1.593 177.968 176.519 -0.240 0.000 1.213 43 W CA 3.117 60.241 57.345 -0.369 0.000 1.251 43 W CB 0.088 29.377 29.460 -0.286 0.000 1.136 43 W HN 0.849 9.177 8.180 0.453 0.124 0.526 44 K N -4.753 115.560 120.400 -0.144 0.000 2.439 44 K HA -0.184 3.950 4.320 -0.310 0.000 0.197 44 K C 1.032 177.439 176.600 -0.322 0.000 1.041 44 K CA 2.190 58.328 56.287 -0.250 0.000 0.970 44 K CB -0.218 32.201 32.500 -0.135 0.000 0.773 44 K HN -0.453 7.809 8.250 0.039 0.012 0.479 45 M N -3.496 115.910 119.600 -0.323 0.000 2.502 45 M HA -0.042 4.287 4.480 -0.252 0.000 0.243 45 M C 0.050 176.198 176.300 -0.253 0.000 1.130 45 M CA -0.419 54.719 55.300 -0.269 0.000 1.055 45 M CB 0.689 33.147 32.600 -0.237 0.000 1.457 45 M HN -0.469 7.460 8.290 -0.288 0.189 0.488 46 L N -0.238 120.766 121.223 -0.365 0.000 2.452 46 L HA 0.071 4.285 4.340 -0.209 0.000 0.267 46 L C 0.474 177.161 176.870 -0.305 0.000 1.188 46 L CA -0.265 54.369 54.840 -0.343 0.000 0.821 46 L CB 0.249 41.974 42.059 -0.556 0.000 1.102 46 L HN -0.833 6.954 8.230 -0.481 0.154 0.470 47 T N -1.894 112.544 114.554 -0.193 0.000 2.847 47 T HA 0.069 4.317 4.350 -0.170 0.000 0.279 47 T C 0.695 175.300 174.700 -0.157 0.000 0.984 47 T CA -1.594 60.413 62.100 -0.154 0.000 0.988 47 T CB 1.924 70.739 68.868 -0.089 0.000 1.040 47 T HN -0.089 8.066 8.240 -0.141 0.000 0.528 48 E N 1.049 121.165 120.200 -0.139 0.000 2.106 48 E HA -0.372 3.863 4.350 -0.193 0.000 0.192 48 E C 1.912 178.502 176.600 -0.017 0.000 0.984 48 E CA 3.467 59.789 56.400 -0.131 0.000 0.806 48 E CB -0.470 29.143 29.700 -0.144 0.000 0.750 48 E HN 0.583 8.865 8.360 -0.130 0.000 0.458 49 A N -0.986 121.827 122.820 -0.011 0.000 1.902 49 A HA -0.178 4.184 4.320 0.070 0.000 0.217 49 A C 1.591 179.260 177.584 0.142 0.000 1.181 49 A CA 2.364 54.435 52.037 0.056 0.000 0.623 49 A CB -0.846 18.156 19.000 0.004 0.000 0.818 49 A HN 0.100 8.221 8.150 -0.048 0.000 0.443 50 E N -2.306 117.946 120.200 0.087 0.000 2.106 50 E HA -0.261 4.190 4.350 0.169 0.000 0.192 50 E C 2.385 179.132 176.600 0.246 0.000 0.984 50 E CA 2.583 59.068 56.400 0.142 0.000 0.806 50 E CB 0.185 29.930 29.700 0.076 0.000 0.750 50 E HN -0.585 7.789 8.360 0.024 0.000 0.458 51 K N -1.009 119.473 120.400 0.136 0.000 2.228 51 K HA -0.170 4.387 4.320 0.395 0.000 0.202 51 K C 1.664 178.547 176.600 0.470 0.000 1.051 51 K CA 2.312 58.750 56.287 0.251 0.000 0.960 51 K CB -0.004 32.449 32.500 -0.078 0.000 0.743 51 K HN -0.064 8.010 8.250 0.017 0.186 0.458 52 W N 1.783 123.152 121.300 0.115 0.000 2.302 52 W HA -0.250 4.455 4.660 0.076 0.000 0.320 52 W C -1.787 174.843 176.519 0.185 0.000 1.241 52 W CA 4.284 61.692 57.345 0.105 0.000 1.264 52 W CB -2.359 27.102 29.460 0.002 0.000 1.154 52 W HN 0.763 8.912 8.180 0.319 0.222 0.483 53 P HA -0.309 3.765 4.420 -0.577 0.000 0.217 53 P C 1.554 178.587 177.300 -0.445 0.000 1.148 53 P CA 2.588 65.433 63.100 -0.426 0.000 0.828 53 P CB -0.744 30.752 31.700 -0.340 0.000 0.783 54 F N -3.139 116.842 119.950 0.052 0.000 2.335 54 F HA -0.112 4.443 4.527 0.046 0.000 0.296 54 F C 2.076 177.884 175.800 0.014 0.000 1.091 54 F CA 2.894 60.957 58.000 0.104 0.000 1.399 54 F CB -0.083 39.100 39.000 0.304 0.000 1.067 54 F HN -0.433 7.901 8.300 0.280 0.134 0.520 55 F N 0.363 120.338 119.950 0.041 0.000 2.163 55 F HA -0.401 4.173 4.527 0.078 0.000 0.297 55 F C 1.841 177.479 175.800 -0.270 0.000 1.094 55 F CA 4.570 62.546 58.000 -0.040 0.000 1.290 55 F CB -0.145 38.869 39.000 0.024 0.000 1.017 55 F HN 0.044 8.564 8.300 0.537 0.102 0.483 56 Q N -0.692 118.821 119.800 -0.478 0.000 2.096 56 Q HA -0.469 3.595 4.340 -0.460 0.000 0.204 56 Q C 1.904 177.746 176.000 -0.264 0.000 0.982 56 Q CA 3.990 59.450 55.803 -0.572 0.000 0.850 56 Q CB -0.253 27.912 28.738 -0.954 0.000 0.901 56 Q HN 0.431 8.281 8.270 -0.700 0.000 0.422 57 E N -0.099 119.967 120.200 -0.223 0.000 2.077 57 E HA -0.350 3.927 4.350 -0.122 0.000 0.193 57 E C 1.976 178.526 176.600 -0.083 0.000 0.989 57 E CA 2.984 59.307 56.400 -0.128 0.000 0.800 57 E CB -0.235 29.402 29.700 -0.105 0.000 0.746 57 E HN -0.675 7.526 8.360 -0.266 0.000 0.452 58 A N -0.227 122.544 122.820 -0.081 0.000 1.933 58 A HA -0.295 3.980 4.320 -0.074 0.000 0.218 58 A C 1.930 179.478 177.584 -0.060 0.000 1.175 58 A CA 3.121 55.107 52.037 -0.084 0.000 0.628 58 A CB -0.593 18.320 19.000 -0.144 0.000 0.814 58 A HN -0.233 7.868 8.150 -0.082 0.000 0.444 59 Q N -0.626 119.143 119.800 -0.051 0.000 2.084 59 Q HA -0.368 3.978 4.340 0.011 0.000 0.202 59 Q C 2.094 178.088 176.000 -0.010 0.000 0.978 59 Q CA 3.154 58.950 55.803 -0.011 0.000 0.844 59 Q CB -0.066 28.674 28.738 0.002 0.000 0.898 59 Q HN 0.256 8.390 8.270 -0.074 0.091 0.426 60 K N 0.356 120.736 120.400 -0.034 0.000 2.057 60 K HA -0.255 4.061 4.320 -0.007 0.000 0.206 60 K C 2.341 178.934 176.600 -0.011 0.000 1.050 60 K CA 3.263 59.537 56.287 -0.022 0.000 0.935 60 K CB -0.147 32.330 32.500 -0.040 0.000 0.715 60 K HN -0.027 7.991 8.250 -0.063 0.194 0.439 61 L N -1.560 119.651 121.223 -0.021 0.000 2.083 61 L HA -0.423 3.917 4.340 -0.001 0.000 0.209 61 L C 2.188 179.072 176.870 0.023 0.000 1.083 61 L CA 3.119 57.953 54.840 -0.010 0.000 0.752 61 L CB -0.391 41.645 42.059 -0.038 0.000 0.899 61 L HN 0.533 8.630 8.230 -0.037 0.110 0.433 62 Q N -0.587 119.221 119.800 0.013 0.000 2.079 62 Q HA -0.413 3.963 4.340 0.060 0.000 0.200 62 Q C 2.319 178.370 176.000 0.086 0.000 0.974 62 Q CA 3.353 59.186 55.803 0.051 0.000 0.840 62 Q CB 0.005 28.760 28.738 0.028 0.000 0.898 62 Q HN 0.291 8.357 8.270 -0.007 0.200 0.430 63 A N -0.126 122.726 122.820 0.052 0.000 1.898 63 A HA -0.264 4.088 4.320 0.054 0.000 0.216 63 A C 2.157 179.758 177.584 0.028 0.000 1.181 63 A CA 3.012 55.075 52.037 0.044 0.000 0.620 63 A CB -0.787 18.231 19.000 0.030 0.000 0.819 63 A HN 0.047 8.143 8.150 0.034 0.075 0.442 64 M N -1.045 118.568 119.600 0.021 0.000 2.175 64 M HA -0.417 4.046 4.480 -0.028 0.000 0.264 64 M C 1.871 178.161 176.300 -0.016 0.000 1.063 64 M CA 3.877 59.173 55.300 -0.007 0.000 1.119 64 M CB 0.312 32.908 32.600 -0.008 0.000 1.377 64 M HN 0.337 8.531 8.290 0.023 0.110 0.415 65 H N -0.155 118.879 119.070 -0.059 0.000 2.387 65 H HA -0.326 4.169 4.556 -0.102 0.000 0.299 65 H C 1.903 177.200 175.328 -0.051 0.000 1.090 65 H CA 4.379 60.387 56.048 -0.067 0.000 1.332 65 H CB 0.144 29.879 29.762 -0.045 0.000 1.386 65 H HN 0.179 8.346 8.280 0.136 0.195 0.516 66 R N -0.891 119.610 120.500 0.003 0.000 2.148 66 R HA -0.308 4.041 4.340 0.015 0.000 0.227 66 R C 1.860 178.115 176.300 -0.074 0.000 1.103 66 R CA 3.111 59.208 56.100 -0.004 0.000 0.983 66 R CB -0.115 30.226 30.300 0.069 0.000 0.874 66 R HN -0.007 8.223 8.270 0.092 0.095 0.451 67 E N -1.239 118.899 120.200 -0.103 0.000 2.107 67 E HA -0.224 4.083 4.350 -0.071 0.000 0.191 67 E C 1.626 178.094 176.600 -0.220 0.000 0.982 67 E CA 2.391 58.722 56.400 -0.115 0.000 0.809 67 E CB -0.152 29.495 29.700 -0.088 0.000 0.756 67 E HN -0.512 7.650 8.360 -0.082 0.148 0.459 68 K N -2.146 118.017 120.400 -0.395 0.000 2.057 68 K HA -0.178 3.839 4.320 -0.505 0.000 0.206 68 K C 0.484 176.563 176.600 -0.867 0.000 1.050 68 K CA 2.139 57.992 56.287 -0.723 0.000 0.935 68 K CB 1.148 33.016 32.500 -1.053 0.000 0.715 68 K HN -0.768 7.172 8.250 -0.370 0.087 0.439 69 Y N -2.904 117.281 120.300 -0.192 0.000 2.748 69 Y HA 0.412 4.936 4.550 -0.043 0.000 0.359 69 Y C -1.811 174.082 175.900 -0.013 0.000 1.030 69 Y CA -4.037 54.008 58.100 -0.091 0.000 1.169 69 Y CB -0.904 37.488 38.460 -0.113 0.000 1.127 69 Y HN -0.489 7.469 8.280 -0.536 0.000 0.644 70 P HA -0.030 4.541 4.420 0.073 -0.107 0.225 70 P C -0.137 177.233 177.300 0.117 0.000 1.148 70 P CA 1.518 64.667 63.100 0.082 0.000 0.779 70 P CB 0.679 32.403 31.700 0.041 0.000 0.780 71 N N -4.515 114.272 118.700 0.145 0.000 2.203 71 N HA -0.047 4.743 4.740 0.083 0.000 0.207 71 N C -1.466 174.121 175.510 0.128 0.000 1.130 71 N CA -1.083 52.033 53.050 0.110 0.000 0.861 71 N CB 0.096 38.630 38.487 0.079 0.000 1.005 71 N HN -0.023 8.404 8.380 0.173 0.057 0.507 72 Y N 2.817 123.171 120.300 0.090 0.000 2.597 72 Y HA -0.229 4.350 4.550 0.047 0.000 0.336 72 Y C -1.386 174.572 175.900 0.097 0.000 1.216 72 Y CA 1.091 59.243 58.100 0.086 0.000 1.463 72 Y CB 0.709 39.248 38.460 0.131 0.000 1.303 72 Y HN -0.573 7.732 8.280 0.339 0.179 0.576 73 K N 8.675 128.564 120.400 -0.851 0.000 2.427 73 K HA 0.208 4.433 4.320 -0.157 0.000 0.252 73 K C -2.158 174.078 176.600 -0.607 0.000 0.931 73 K CA -1.536 54.471 56.287 -0.466 0.000 0.793 73 K CB 2.645 34.998 32.500 -0.244 0.000 1.211 73 K HN -0.025 7.463 8.250 -1.270 0.000 0.426 74 Y N 5.210 125.358 120.300 -0.254 0.000 2.480 74 Y HA -0.068 4.445 4.550 -0.061 0.000 0.341 74 Y C -0.253 175.591 175.900 -0.094 0.000 1.031 74 Y CA -0.080 57.972 58.100 -0.080 0.000 1.295 74 Y CB 0.116 38.622 38.460 0.075 0.000 1.162 74 Y HN 0.259 8.608 8.280 0.116 0.000 0.523 75 R N 8.759 128.966 120.500 -0.489 0.000 2.513 75 R HA 0.407 4.464 4.340 -0.471 0.000 0.283 75 R C -2.583 173.420 176.300 -0.496 0.000 1.535 75 R CA -3.024 52.795 56.100 -0.469 0.000 1.315 75 R CB 0.232 30.377 30.300 -0.259 0.000 1.163 75 R HN 0.201 8.314 8.270 -0.261 0.000 0.573 76 P HA 0.043 4.311 4.420 -0.252 0.000 0.272 76 P C -0.906 176.284 177.300 -0.184 0.000 1.223 76 P CA -0.661 62.205 63.100 -0.390 0.000 0.784 76 P CB 0.601 32.090 31.700 -0.353 0.000 0.923 77 R N 1.982 122.428 120.500 -0.089 0.000 2.265 77 R HA 0.054 4.351 4.340 -0.071 0.000 0.314 77 R C -0.457 175.818 176.300 -0.042 0.000 1.053 77 R CA -0.337 55.727 56.100 -0.058 0.000 0.931 77 R CB 0.412 30.694 30.300 -0.031 0.000 1.024 77 R HN 0.145 8.383 8.270 -0.054 0.000 0.457 78 R N 3.568 124.042 120.500 -0.043 0.000 2.357 78 R HA 0.123 4.449 4.340 -0.023 0.000 0.296 78 R C -0.155 176.134 176.300 -0.018 0.000 1.052 78 R CA -0.652 55.431 56.100 -0.028 0.000 0.988 78 R CB 0.791 31.073 30.300 -0.031 0.000 1.025 78 R HN 0.304 8.544 8.270 -0.051 0.000 0.469 79 K N 2.781 123.175 120.400 -0.011 0.000 2.090 79 K HA 0.156 4.471 4.320 -0.008 0.000 0.249 79 K C -0.403 176.193 176.600 -0.007 0.000 0.995 79 K CA -0.453 55.830 56.287 -0.007 0.000 0.914 79 K CB 1.308 33.807 32.500 -0.003 0.000 1.057 79 K HN 0.155 8.400 8.250 -0.008 0.000 0.462 80 A N 1.346 124.163 122.820 -0.006 0.000 2.476 80 A HA 0.002 4.317 4.320 -0.007 0.000 0.275 80 A C -0.624 176.958 177.584 -0.004 0.000 1.133 80 A CA 0.512 52.545 52.037 -0.006 0.000 0.797 80 A CB -0.167 18.830 19.000 -0.005 0.000 1.081 80 A HN 0.207 8.353 8.150 -0.005 0.000 0.510 81 K N 5.397 125.794 120.400 -0.004 0.000 2.541 81 K HA 0.187 4.506 4.320 -0.002 0.000 0.250 81 K C -1.391 175.208 176.600 -0.003 0.000 0.950 81 K CA 0.110 56.395 56.287 -0.003 0.000 0.805 81 K CB 1.718 34.217 32.500 -0.002 0.000 1.166 81 K HN 0.094 8.340 8.250 -0.006 0.000 0.430 82 M N 4.856 124.455 119.600 -0.002 0.000 2.151 82 M HA 0.228 4.707 4.480 -0.002 0.000 0.290 82 M C -1.147 175.152 176.300 -0.001 0.000 0.965 82 M CA -0.123 55.176 55.300 -0.002 0.000 0.930 82 M CB 1.219 33.818 32.600 -0.002 0.000 1.560 82 M HN 0.256 8.545 8.290 -0.001 0.000 0.438 83 L N 7.305 128.528 121.223 -0.000 0.000 2.334 83 L HA 0.474 4.815 4.340 0.001 0.000 0.277 83 L C -1.177 175.694 176.870 0.000 0.000 1.075 83 L CA -2.226 52.614 54.840 0.001 0.000 0.804 83 L CB -0.441 41.619 42.059 0.001 0.000 1.174 83 L HN 0.238 8.468 8.230 -0.000 0.000 0.438 84 P HA 0.071 4.492 4.420 0.000 0.000 0.269 84 P C -1.593 175.708 177.300 0.001 0.000 1.215 84 P CA -0.388 62.712 63.100 0.001 0.000 0.780 84 P CB 0.550 32.251 31.700 0.001 0.000 0.898 85 K N 0.000 120.400 120.400 0.001 0.000 2.780 85 K HA 0.000 4.321 4.320 0.001 0.000 0.191 85 K CA 0.000 56.287 56.287 0.001 0.000 0.838 85 K CB 0.000 32.500 32.500 0.000 0.000 1.064 85 K HN 0.000 8.250 8.250 0.000 0.000 0.543