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 2f5k_1_F DATA FIRST_RESID 9 DATA SEQUENCE PKFQEGERVL CFHGPLLYEA KCVKVAIKDK QVKYFIHYSG WNKNWDEWVP DATA SEQUENCE ESRVLKYVDT NLQKQRELQK ANQEQYAE 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 9 P HA 0.000 4.420 4.420 -0.000 0.000 0.000 9 P C 0.000 177.355 177.300 0.092 0.000 0.000 9 P CA 0.000 63.169 63.100 0.114 0.000 0.000 9 P CB 0.000 31.783 31.700 0.138 0.000 0.000 10 K N 0.134 120.578 120.400 0.074 0.000 2.217 10 K HA 0.070 4.389 4.320 -0.000 0.000 0.202 10 K C -0.171 176.130 176.600 -0.498 0.000 1.051 10 K CA 0.932 57.045 56.287 -0.289 0.000 0.952 10 K CB 0.010 32.199 32.500 -0.518 0.000 0.736 10 K HN 0.358 8.608 8.250 -0.000 0.000 0.453 11 F N 0.527 120.599 119.950 0.203 0.000 2.561 11 F HA 0.284 4.814 4.527 0.005 0.000 0.321 11 F C -0.318 175.624 175.800 0.237 0.000 1.065 11 F CA -1.118 56.957 58.000 0.126 0.000 0.934 11 F CB 1.815 40.743 39.000 -0.120 0.000 1.215 11 F HN -0.066 8.234 8.300 -0.000 0.000 0.471 12 Q N 0.321 120.316 119.800 0.326 0.000 2.413 12 Q HA 0.451 4.791 4.340 -0.000 0.000 0.276 12 Q C -1.223 174.883 176.000 0.177 0.000 1.099 12 Q CA -1.118 54.819 55.803 0.222 0.000 0.814 12 Q CB 2.124 30.944 28.738 0.137 0.000 1.379 12 Q HN 0.587 8.857 8.270 -0.000 0.000 0.436 13 E N 0.309 120.595 120.200 0.144 0.000 2.568 13 E HA 0.041 4.391 4.350 -0.000 0.000 0.262 13 E C 0.576 177.214 176.600 0.064 0.000 0.961 13 E CA 1.487 57.949 56.400 0.103 0.000 0.945 13 E CB 0.112 29.862 29.700 0.083 0.000 0.924 13 E HN 0.987 9.347 8.360 -0.000 0.000 0.467 14 G N 2.974 111.797 108.800 0.038 0.000 2.205 14 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.261 14 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.261 14 G C 0.226 175.125 174.900 -0.002 0.000 0.980 14 G CA 0.456 45.561 45.100 0.009 0.000 0.632 14 G HN 0.608 8.898 8.290 -0.000 0.000 0.533 15 E N 0.758 120.971 120.200 0.020 0.000 2.324 15 E HA 0.350 4.700 4.350 -0.000 0.000 0.271 15 E C 0.855 177.425 176.600 -0.051 0.000 1.028 15 E CA -0.707 55.702 56.400 0.016 0.000 0.890 15 E CB 0.291 30.048 29.700 0.096 0.000 1.004 15 E HN 0.425 8.785 8.360 -0.000 0.000 0.431 16 R N 3.427 123.868 120.500 -0.097 0.000 2.401 16 R HA 0.203 4.543 4.340 -0.000 0.000 0.299 16 R C -1.044 175.173 176.300 -0.138 0.000 1.064 16 R CA -0.183 55.797 56.100 -0.199 0.000 1.000 16 R CB 0.585 30.653 30.300 -0.387 0.000 0.973 16 R HN 0.311 8.581 8.270 -0.000 0.000 0.438 17 V N 5.225 125.054 119.914 -0.142 0.000 3.158 17 V HA 0.462 4.582 4.120 -0.000 0.000 0.311 17 V C -0.634 175.440 176.094 -0.034 0.000 1.181 17 V CA -1.035 61.195 62.300 -0.118 0.000 1.054 17 V CB 2.406 34.005 31.823 -0.373 0.000 1.085 17 V HN 0.670 8.860 8.190 -0.000 0.000 0.446 18 L N 1.694 122.866 121.223 -0.086 0.000 2.341 18 L HA 0.654 4.994 4.340 -0.000 0.000 0.278 18 L C -0.920 175.813 176.870 -0.229 0.000 1.005 18 L CA -0.305 54.466 54.840 -0.115 0.000 0.818 18 L CB 1.695 43.660 42.059 -0.158 0.000 1.259 18 L HN 0.682 8.912 8.230 -0.000 0.000 0.418 19 C N 3.239 122.431 119.300 -0.180 0.000 2.547 19 C HA 0.557 5.017 4.460 -0.000 0.000 0.313 19 C C -0.220 174.787 174.990 0.028 0.000 1.191 19 C CA -0.841 58.109 59.018 -0.114 0.000 1.474 19 C CB 0.852 28.488 27.740 -0.174 0.000 2.081 19 C HN 0.607 8.837 8.230 -0.000 0.000 0.476 20 F N 4.783 124.801 119.950 0.113 0.000 2.429 20 F HA 0.364 4.890 4.527 -0.002 0.000 0.348 20 F C 0.978 176.946 175.800 0.280 0.000 1.109 20 F CA 0.660 58.754 58.000 0.155 0.000 1.232 20 F CB 0.502 39.549 39.000 0.079 0.000 1.157 20 F HN 0.557 8.857 8.300 -0.000 0.000 0.564 21 H N 2.437 121.759 119.070 0.421 0.000 3.240 21 H HA 0.346 4.902 4.556 -0.000 0.000 0.326 21 H C 0.328 175.842 175.328 0.310 0.000 1.015 21 H CA 0.354 56.600 56.048 0.331 0.000 1.504 21 H CB 0.967 30.863 29.762 0.223 0.000 1.754 21 H HN 0.796 9.076 8.280 -0.000 0.000 0.505 22 G N 5.835 114.690 108.800 0.092 0.000 2.574 22 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.286 22 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.286 22 G C -1.689 173.325 174.900 0.190 0.000 1.212 22 G CA 0.084 45.265 45.100 0.135 0.000 0.979 22 G HN 0.545 8.835 8.290 -0.000 0.000 0.557 23 P HA 0.414 4.834 4.420 -0.000 0.000 0.254 23 P C 0.036 177.448 177.300 0.188 0.000 1.494 23 P CA 0.294 63.495 63.100 0.169 0.000 0.961 23 P CB -0.136 31.632 31.700 0.113 0.000 1.493 24 L N -0.595 120.753 121.223 0.208 0.000 2.350 24 L HA 0.512 4.852 4.340 -0.000 0.000 0.260 24 L C -0.176 176.606 176.870 -0.148 0.000 1.015 24 L CA -1.273 53.557 54.840 -0.016 0.000 0.821 24 L CB 2.423 44.382 42.059 -0.167 0.000 1.370 24 L HN -0.237 7.993 8.230 -0.000 0.000 0.416 25 L N 1.419 122.389 121.223 -0.422 0.000 2.296 25 L HA 0.491 4.831 4.340 -0.000 0.000 0.286 25 L C -1.407 175.151 176.870 -0.521 0.000 1.023 25 L CA -0.374 54.167 54.840 -0.498 0.000 0.812 25 L CB 1.211 42.940 42.059 -0.551 0.000 1.223 25 L HN 0.395 8.625 8.230 -0.000 0.000 0.421 26 Y N 1.384 121.609 120.300 -0.126 0.000 2.409 26 Y HA 0.254 4.803 4.550 -0.000 0.000 0.343 26 Y C 0.281 176.120 175.900 -0.102 0.000 0.973 26 Y CA -0.795 57.249 58.100 -0.093 0.000 1.064 26 Y CB 1.705 40.062 38.460 -0.172 0.000 1.207 26 Y HN 0.494 8.774 8.280 -0.000 0.000 0.452 27 E N 2.028 122.292 120.200 0.106 0.000 2.452 27 E HA 0.410 4.760 4.350 -0.000 0.000 0.261 27 E C -0.772 175.792 176.600 -0.060 0.000 0.987 27 E CA 0.253 56.696 56.400 0.072 0.000 0.926 27 E CB 0.479 30.247 29.700 0.113 0.000 0.934 27 E HN 0.773 9.133 8.360 -0.000 0.000 0.452 28 A N 3.747 126.482 122.820 -0.142 0.000 2.515 28 A HA 0.660 4.980 4.320 -0.000 0.000 0.299 28 A C -1.512 175.934 177.584 -0.231 0.000 1.179 28 A CA -0.837 51.033 52.037 -0.279 0.000 0.656 28 A CB 1.484 20.181 19.000 -0.505 0.000 1.306 28 A HN 0.477 8.627 8.150 -0.000 0.000 0.459 29 K N -0.652 119.604 120.400 -0.240 0.000 2.468 29 K HA 0.521 4.841 4.320 -0.000 0.000 0.252 29 K C -1.285 175.209 176.600 -0.176 0.000 0.932 29 K CA -0.141 56.053 56.287 -0.155 0.000 0.794 29 K CB 1.874 34.339 32.500 -0.057 0.000 1.241 29 K HN 0.832 9.082 8.250 -0.000 0.000 0.428 30 C N 5.004 124.231 119.300 -0.122 0.000 2.192 30 C HA 0.276 4.736 4.460 -0.000 0.000 0.337 30 C C 1.466 176.468 174.990 0.020 0.000 1.103 30 C CA -0.482 58.506 59.018 -0.050 0.000 1.581 30 C CB -1.528 26.226 27.740 0.022 0.000 2.070 30 C HN 0.696 8.926 8.230 -0.000 0.000 0.485 31 V N 4.860 124.781 119.914 0.011 0.000 2.346 31 V HA 0.070 4.190 4.120 -0.000 0.000 0.244 31 V C 0.985 177.134 176.094 0.092 0.000 1.037 31 V CA 1.567 63.897 62.300 0.049 0.000 1.029 31 V CB -0.335 31.529 31.823 0.068 0.000 0.663 31 V HN 0.756 8.946 8.190 -0.000 0.000 0.454 32 K N -0.360 120.116 120.400 0.127 0.000 2.513 32 K HA 0.556 4.876 4.320 -0.000 0.000 0.251 32 K C -1.597 175.162 176.600 0.266 0.000 0.939 32 K CA -0.483 55.902 56.287 0.162 0.000 0.793 32 K CB 3.003 35.582 32.500 0.131 0.000 1.241 32 K HN -0.078 8.172 8.250 -0.000 0.000 0.431 33 V N 2.308 122.352 119.914 0.216 0.000 2.333 33 V HA 0.463 4.583 4.120 -0.000 0.000 0.274 33 V C -0.255 175.900 176.094 0.103 0.000 1.028 33 V CA -0.688 61.691 62.300 0.132 0.000 0.851 33 V CB 0.927 32.778 31.823 0.045 0.000 1.000 33 V HN 0.859 9.049 8.190 -0.000 0.000 0.456 34 A N 6.187 129.069 122.820 0.103 0.000 2.318 34 A HA 0.831 5.151 4.320 -0.000 0.000 0.324 34 A C -0.434 177.053 177.584 -0.161 0.000 1.170 34 A CA -0.554 51.435 52.037 -0.080 0.000 0.810 34 A CB 0.689 19.494 19.000 -0.326 0.000 1.198 34 A HN 0.801 8.951 8.150 -0.000 0.000 0.484 35 I N 3.004 123.495 120.570 -0.131 0.000 2.316 35 I HA 0.213 4.382 4.170 -0.000 0.000 0.286 35 I C 0.352 176.401 176.117 -0.114 0.000 1.107 35 I CA -0.057 61.173 61.300 -0.116 0.000 1.219 35 I CB 0.423 38.377 38.000 -0.077 0.000 1.455 35 I HN 0.635 8.845 8.210 -0.000 0.000 0.498 36 K N 6.006 126.324 120.400 -0.136 0.000 2.159 36 K HA 0.203 4.522 4.320 -0.000 0.000 0.266 36 K C -0.323 176.227 176.600 -0.084 0.000 0.975 36 K CA -0.362 55.843 56.287 -0.136 0.000 0.865 36 K CB 0.960 33.331 32.500 -0.216 0.000 1.087 36 K HN 0.415 8.665 8.250 -0.000 0.000 0.446 37 D N 4.015 124.373 120.400 -0.070 0.000 2.708 37 D HA -0.199 4.441 4.640 -0.000 0.000 0.236 37 D C -0.478 175.805 176.300 -0.028 0.000 1.146 37 D CA 1.388 55.361 54.000 -0.045 0.000 0.662 37 D CB -0.747 40.029 40.800 -0.040 0.000 1.059 37 D HN 0.939 9.309 8.370 -0.000 0.000 0.428 38 K N -2.658 117.725 120.400 -0.029 0.000 3.548 38 K HA -0.248 4.072 4.320 -0.000 0.000 0.296 38 K C 0.436 177.031 176.600 -0.007 0.000 1.324 38 K CA 1.361 57.638 56.287 -0.016 0.000 0.976 38 K CB -0.891 31.603 32.500 -0.009 0.000 1.294 38 K HN 0.477 8.727 8.250 -0.000 0.000 0.464 39 Q N 0.052 119.845 119.800 -0.011 0.000 2.496 39 Q HA 0.620 4.960 4.340 -0.000 0.000 0.286 39 Q C -0.687 175.304 176.000 -0.015 0.000 1.103 39 Q CA -1.084 54.724 55.803 0.008 0.000 0.813 39 Q CB 2.792 31.548 28.738 0.031 0.000 1.444 39 Q HN -0.048 8.222 8.270 -0.000 0.000 0.443 40 V N 1.184 121.099 119.914 0.002 0.000 2.532 40 V HA 0.415 4.535 4.120 -0.000 0.000 0.295 40 V C -0.331 175.703 176.094 -0.099 0.000 1.041 40 V CA -0.428 61.814 62.300 -0.097 0.000 0.926 40 V CB 1.451 33.197 31.823 -0.128 0.000 0.992 40 V HN 0.562 8.752 8.190 -0.000 0.000 0.457 41 K N 2.768 123.047 120.400 -0.201 0.000 2.395 41 K HA 0.682 5.002 4.320 -0.000 0.000 0.247 41 K C -1.894 174.680 176.600 -0.042 0.000 0.973 41 K CA -0.763 55.533 56.287 0.015 0.000 0.828 41 K CB 2.450 35.003 32.500 0.088 0.000 1.272 41 K HN 0.556 8.806 8.250 -0.000 0.000 0.439 42 Y N 0.289 120.863 120.300 0.457 0.000 2.462 42 Y HA 0.367 4.916 4.550 -0.002 0.000 0.346 42 Y C -0.644 175.412 175.900 0.260 0.000 0.976 42 Y CA -1.004 57.321 58.100 0.375 0.000 1.044 42 Y CB 1.088 39.641 38.460 0.154 0.000 1.230 42 Y HN 0.404 8.684 8.280 -0.000 0.000 0.455 43 F N 4.760 124.584 119.950 -0.209 0.000 2.411 43 F HA 0.546 5.072 4.527 -0.001 0.000 0.355 43 F C -0.814 174.778 175.800 -0.347 0.000 1.117 43 F CA -1.086 56.462 58.000 -0.754 0.000 1.139 43 F CB 0.268 38.443 39.000 -1.376 0.000 1.120 43 F HN 0.259 8.559 8.300 -0.000 0.000 0.493 44 I N 6.398 126.509 120.570 -0.764 0.000 2.460 44 I HA 0.117 4.287 4.170 -0.000 0.000 0.298 44 I C 1.020 176.667 176.117 -0.783 0.000 0.989 44 I CA -0.339 60.552 61.300 -0.682 0.000 1.173 44 I CB 1.575 39.137 38.000 -0.730 0.000 1.338 44 I HN 0.711 8.921 8.210 -0.000 0.000 0.456 45 H N 6.559 125.241 119.070 -0.648 0.000 2.476 45 H HA 0.072 4.628 4.556 -0.001 0.000 0.292 45 H C -0.674 174.446 175.328 -0.347 0.000 1.019 45 H CA 0.286 56.072 56.048 -0.437 0.000 1.330 45 H CB 0.667 30.288 29.762 -0.236 0.000 1.451 45 H HN 0.541 8.821 8.280 -0.000 0.000 0.535 46 Y N 1.231 121.063 120.300 -0.780 0.000 2.740 46 Y HA -0.209 4.341 4.550 0.000 0.000 0.042 46 Y C 0.112 175.433 175.900 -0.965 0.000 1.950 46 Y CA 0.077 57.560 58.100 -1.028 0.000 1.238 46 Y CB -1.212 36.294 38.460 -1.590 0.000 1.901 46 Y HN 0.253 8.533 8.280 -0.000 0.000 0.287 47 S N 1.461 116.965 115.700 -0.327 0.000 2.533 47 S HA 0.471 4.941 4.470 -0.000 0.000 0.282 47 S C 1.320 175.956 174.600 0.061 0.000 1.304 47 S CA 0.163 58.334 58.200 -0.048 0.000 1.063 47 S CB 1.545 64.755 63.200 0.018 0.000 0.881 47 S HN 1.971 10.281 8.310 -0.000 0.000 0.493 48 G N 1.693 110.591 108.800 0.162 0.000 2.383 48 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.229 48 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.229 48 G C -0.145 174.901 174.900 0.243 0.000 1.089 48 G CA -0.081 45.136 45.100 0.194 0.000 0.640 48 G HN 0.666 8.956 8.290 -0.000 0.000 0.510 49 W N 2.875 124.080 121.300 -0.158 0.000 2.158 49 W HA 0.584 5.245 4.660 0.001 0.000 0.339 49 W C 0.644 177.193 176.519 0.051 0.000 1.294 49 W CA -0.911 56.326 57.345 -0.180 0.000 1.231 49 W CB 0.020 29.249 29.460 -0.385 0.000 1.143 49 W HN 0.121 8.301 8.180 -0.000 0.000 0.571 50 N N 1.839 120.787 118.700 0.414 0.000 2.444 50 N HA 0.009 4.749 4.740 -0.000 0.000 0.255 50 N C 1.095 176.862 175.510 0.428 0.000 1.255 50 N CA -0.119 53.161 53.050 0.382 0.000 0.933 50 N CB 0.521 39.178 38.487 0.283 0.000 1.143 50 N HN 0.321 8.701 8.380 -0.000 0.000 0.453 51 K N 0.719 121.297 120.400 0.297 0.000 2.286 51 K HA -0.129 4.191 4.320 -0.000 0.000 0.203 51 K C 0.212 176.921 176.600 0.181 0.000 1.045 51 K CA 1.172 57.613 56.287 0.257 0.000 0.935 51 K CB -0.066 32.528 32.500 0.157 0.000 0.737 51 K HN 0.391 8.641 8.250 -0.000 0.000 0.460 52 N N -0.682 118.060 118.700 0.069 0.000 2.314 52 N HA -0.003 4.737 4.740 -0.000 0.000 0.200 52 N C 0.176 175.569 175.510 -0.195 0.000 1.135 52 N CA 0.390 53.386 53.050 -0.090 0.000 0.835 52 N CB 0.056 38.412 38.487 -0.219 0.000 0.989 52 N HN 0.304 8.684 8.380 -0.000 0.000 0.478 53 W N 0.431 121.810 121.300 0.132 0.000 2.996 53 W HA 0.215 4.875 4.660 -0.000 0.000 0.270 53 W C -0.154 176.451 176.519 0.144 0.000 1.280 53 W CA -0.595 56.852 57.345 0.169 0.000 1.549 53 W CB 0.089 29.713 29.460 0.274 0.000 1.079 53 W HN -0.155 8.025 8.180 -0.000 0.000 0.629 54 D N 2.192 122.710 120.400 0.196 0.000 2.571 54 D HA 0.048 4.688 4.640 -0.000 0.000 0.231 54 D C 0.344 176.457 176.300 -0.311 0.000 1.133 54 D CA 1.103 54.966 54.000 -0.228 0.000 0.862 54 D CB 0.345 40.958 40.800 -0.311 0.000 1.179 54 D HN 0.345 8.715 8.370 -0.000 0.000 0.474 55 E N 0.226 120.044 120.200 -0.638 0.000 2.430 55 E HA 0.420 4.770 4.350 -0.000 0.000 0.279 55 E C -1.331 175.151 176.600 -0.197 0.000 1.003 55 E CA -1.157 55.133 56.400 -0.184 0.000 0.801 55 E CB 0.674 30.456 29.700 0.136 0.000 1.313 55 E HN 0.337 8.697 8.360 -0.000 0.000 0.459 56 W N 1.329 122.806 121.300 0.296 0.000 2.322 56 W HA 0.516 5.175 4.660 -0.001 0.000 0.307 56 W C -0.657 175.971 176.519 0.182 0.000 1.220 56 W CA -0.420 57.105 57.345 0.300 0.000 1.210 56 W CB 1.588 31.209 29.460 0.267 0.000 1.223 56 W HN 0.203 8.383 8.180 -0.000 0.000 0.511 57 V N 6.405 126.584 119.914 0.442 0.000 2.735 57 V HA 0.464 4.584 4.120 -0.000 0.000 0.310 57 V C -1.975 174.335 176.094 0.361 0.000 1.061 57 V CA -2.401 60.085 62.300 0.310 0.000 0.913 57 V CB 2.538 34.469 31.823 0.181 0.000 1.005 57 V HN 0.273 8.463 8.190 -0.000 0.000 0.428 58 P HA 0.285 4.705 4.420 -0.000 0.000 0.277 58 P C 0.532 178.018 177.300 0.309 0.000 1.240 58 P CA -0.203 63.064 63.100 0.279 0.000 0.798 58 P CB 0.922 32.730 31.700 0.179 0.000 0.979 59 E N 0.773 121.210 120.200 0.394 0.000 2.187 59 E HA -0.218 4.132 4.350 -0.000 0.000 0.199 59 E C 1.871 178.608 176.600 0.228 0.000 1.004 59 E CA 2.117 58.734 56.400 0.362 0.000 0.813 59 E CB -0.348 29.597 29.700 0.408 0.000 0.736 59 E HN 0.565 8.925 8.360 -0.000 0.000 0.468 60 S N 1.048 116.856 115.700 0.180 0.000 2.387 60 S HA -0.196 4.274 4.470 -0.000 0.000 0.230 60 S C 1.830 176.519 174.600 0.148 0.000 1.035 60 S CA 1.026 59.303 58.200 0.129 0.000 1.014 60 S CB -0.338 62.905 63.200 0.072 0.000 0.836 60 S HN 0.210 8.520 8.310 -0.000 0.000 0.466 61 R N 0.626 121.222 120.500 0.160 0.000 2.323 61 R HA 0.257 4.597 4.340 -0.000 0.000 0.198 61 R C -0.479 175.967 176.300 0.243 0.000 0.988 61 R CA 0.100 56.350 56.100 0.250 0.000 1.041 61 R CB 0.018 30.437 30.300 0.198 0.000 0.926 61 R HN 0.305 8.575 8.270 -0.000 0.000 0.476 62 V N 1.448 121.408 119.914 0.076 0.000 2.581 62 V HA 0.421 4.541 4.120 -0.000 0.000 0.303 62 V C -0.131 175.939 176.094 -0.039 0.000 1.041 62 V CA -0.709 61.464 62.300 -0.212 0.000 0.907 62 V CB 2.210 33.591 31.823 -0.737 0.000 0.994 62 V HN 0.062 8.252 8.190 -0.000 0.000 0.442 63 L N 2.197 123.343 121.223 -0.130 0.000 2.350 63 L HA 0.604 4.944 4.340 -0.000 0.000 0.260 63 L C -0.458 176.498 176.870 0.143 0.000 1.015 63 L CA -1.129 53.778 54.840 0.113 0.000 0.821 63 L CB 2.487 44.555 42.059 0.014 0.000 1.370 63 L HN 0.463 8.693 8.230 -0.000 0.000 0.416 64 K N 0.304 120.883 120.400 0.299 0.000 2.355 64 K HA 0.049 4.369 4.320 -0.000 0.000 0.270 64 K C -0.708 175.973 176.600 0.135 0.000 1.003 64 K CA 0.176 56.633 56.287 0.283 0.000 0.957 64 K CB 0.215 32.828 32.500 0.188 0.000 0.939 64 K HN 0.315 8.565 8.250 -0.000 0.000 0.482 65 Y N 4.316 124.640 120.300 0.039 0.000 2.623 65 Y HA 0.275 4.825 4.550 -0.001 0.000 0.341 65 Y C -0.553 175.347 175.900 -0.001 0.000 1.292 65 Y CA -0.020 58.075 58.100 -0.009 0.000 1.840 65 Y CB 0.094 38.541 38.460 -0.021 0.000 1.865 65 Y HN 0.241 8.521 8.280 -0.000 0.000 0.440 66 V N 2.942 122.782 119.914 -0.124 0.000 3.074 66 V HA 0.278 4.398 4.120 -0.000 0.000 0.314 66 V C 0.548 176.550 176.094 -0.154 0.000 1.117 66 V CA -0.656 61.593 62.300 -0.085 0.000 1.014 66 V CB 2.053 33.868 31.823 -0.014 0.000 1.057 66 V HN 0.473 8.663 8.190 -0.000 0.000 0.438 67 D N 1.373 121.711 120.400 -0.103 0.000 2.190 67 D HA -0.139 4.500 4.640 -0.000 0.000 0.200 67 D C 1.868 178.110 176.300 -0.097 0.000 0.992 67 D CA 2.204 56.141 54.000 -0.105 0.000 0.854 67 D CB 0.025 40.789 40.800 -0.060 0.000 0.936 67 D HN 0.741 9.111 8.370 -0.000 0.000 0.462 68 T N 0.107 114.618 114.554 -0.071 0.000 2.708 68 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 68 T C 1.627 176.283 174.700 -0.073 0.000 1.037 68 T CA 1.263 63.330 62.100 -0.055 0.000 1.146 68 T CB -0.301 68.549 68.868 -0.030 0.000 0.865 68 T HN 0.282 8.522 8.240 -0.000 0.000 0.435 69 N N 0.351 118.993 118.700 -0.098 0.000 2.270 69 N HA 0.083 4.823 4.740 -0.000 0.000 0.181 69 N C 1.804 177.202 175.510 -0.187 0.000 1.016 69 N CA 0.548 53.523 53.050 -0.125 0.000 0.870 69 N CB -0.128 38.286 38.487 -0.122 0.000 0.979 69 N HN 0.266 8.646 8.380 -0.000 0.000 0.431 70 L N 0.750 121.834 121.223 -0.233 0.000 2.017 70 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 70 L C 2.670 179.444 176.870 -0.160 0.000 1.073 70 L CA 1.095 55.786 54.840 -0.248 0.000 0.745 70 L CB -0.428 41.460 42.059 -0.285 0.000 0.894 70 L HN 0.159 8.389 8.230 -0.000 0.000 0.432 71 Q N 0.945 120.673 119.800 -0.120 0.000 2.096 71 Q HA -0.267 4.073 4.340 -0.000 0.000 0.204 71 Q C 2.116 178.069 176.000 -0.077 0.000 0.982 71 Q CA 1.944 57.697 55.803 -0.085 0.000 0.850 71 Q CB -0.194 28.507 28.738 -0.062 0.000 0.901 71 Q HN 0.318 8.588 8.270 -0.000 0.000 0.422 72 K N -0.230 120.123 120.400 -0.078 0.000 2.057 72 K HA -0.273 4.047 4.320 -0.000 0.000 0.207 72 K C 2.199 178.750 176.600 -0.082 0.000 1.049 72 K CA 1.646 57.899 56.287 -0.056 0.000 0.931 72 K CB -0.243 32.235 32.500 -0.035 0.000 0.714 72 K HN 0.462 8.712 8.250 -0.000 0.000 0.440 73 Q N 0.728 120.447 119.800 -0.136 0.000 2.077 73 Q HA -0.266 4.073 4.340 -0.000 0.000 0.206 73 Q C 2.232 178.152 176.000 -0.134 0.000 0.989 73 Q CA 1.896 57.595 55.803 -0.174 0.000 0.853 73 Q CB -0.116 28.495 28.738 -0.212 0.000 0.907 73 Q HN 0.300 8.570 8.270 -0.000 0.000 0.418 74 R N 0.041 120.475 120.500 -0.110 0.000 2.080 74 R HA -0.166 4.174 4.340 -0.000 0.000 0.236 74 R C 2.101 178.360 176.300 -0.070 0.000 1.137 74 R CA 2.041 58.088 56.100 -0.087 0.000 0.943 74 R CB -0.056 30.200 30.300 -0.074 0.000 0.846 74 R HN 0.423 8.693 8.270 -0.000 0.000 0.431 75 E N 0.249 120.415 120.200 -0.056 0.000 2.153 75 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 75 E C 1.971 178.553 176.600 -0.030 0.000 0.988 75 E CA 0.974 57.352 56.400 -0.037 0.000 0.811 75 E CB -0.041 29.644 29.700 -0.024 0.000 0.746 75 E HN 0.402 8.762 8.360 -0.000 0.000 0.466 76 L N 0.814 122.016 121.223 -0.036 0.000 2.291 76 L HA -0.154 4.186 4.340 -0.000 0.000 0.214 76 L C 2.302 179.150 176.870 -0.037 0.000 1.120 76 L CA 0.996 55.826 54.840 -0.016 0.000 0.799 76 L CB -0.365 41.697 42.059 0.005 0.000 0.925 76 L HN 0.208 8.438 8.230 -0.000 0.000 0.446 77 Q N 0.110 119.868 119.800 -0.069 0.000 2.096 77 Q HA -0.198 4.141 4.340 -0.000 0.000 0.197 77 Q C 2.120 178.077 176.000 -0.071 0.000 0.964 77 Q CA 1.031 56.784 55.803 -0.084 0.000 0.838 77 Q CB -0.007 28.668 28.738 -0.106 0.000 0.906 77 Q HN 0.376 8.646 8.270 -0.000 0.000 0.444 78 K N 1.059 121.425 120.400 -0.058 0.000 2.097 78 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 78 K C 2.033 178.614 176.600 -0.031 0.000 1.049 78 K CA 1.174 57.432 56.287 -0.048 0.000 0.933 78 K CB -0.119 32.358 32.500 -0.038 0.000 0.717 78 K HN 0.143 8.393 8.250 -0.000 0.000 0.442 79 A N 1.199 124.009 122.820 -0.017 0.000 1.930 79 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 79 A C 1.876 179.472 177.584 0.020 0.000 1.175 79 A CA 1.804 53.844 52.037 0.004 0.000 0.627 79 A CB -0.786 18.221 19.000 0.013 0.000 0.815 79 A HN 0.564 8.714 8.150 -0.000 0.000 0.443 80 N N -0.576 118.132 118.700 0.013 0.000 2.381 80 N HA -0.146 4.594 4.740 -0.000 0.000 0.182 80 N C 1.760 177.289 175.510 0.032 0.000 1.025 80 N CA 1.464 54.542 53.050 0.048 0.000 0.888 80 N CB -0.274 38.234 38.487 0.036 0.000 0.965 80 N HN 0.636 9.016 8.380 -0.000 0.000 0.438 81 Q N 0.231 119.999 119.800 -0.053 0.000 2.020 81 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 81 Q C 1.727 177.730 176.000 0.005 0.000 0.982 81 Q CA 1.552 57.281 55.803 -0.123 0.000 0.838 81 Q CB -0.177 28.497 28.738 -0.107 0.000 0.899 81 Q HN 0.540 8.810 8.270 -0.000 0.000 0.423 82 E N 0.338 120.555 120.200 0.029 0.000 2.331 82 E HA -0.232 4.118 4.350 -0.000 0.000 0.199 82 E C 1.430 178.095 176.600 0.108 0.000 1.008 82 E CA 0.628 57.062 56.400 0.057 0.000 0.843 82 E CB 0.037 29.757 29.700 0.034 0.000 0.761 82 E HN 0.265 8.625 8.360 -0.000 0.000 0.507 83 Q N -0.732 119.160 119.800 0.153 0.000 2.344 83 Q HA -0.100 4.239 4.340 -0.000 0.000 0.212 83 Q C -0.166 176.025 176.000 0.318 0.000 0.943 83 Q CA 0.317 56.236 55.803 0.194 0.000 0.955 83 Q CB 0.213 29.064 28.738 0.188 0.000 1.000 83 Q HN 0.402 8.672 8.270 -0.000 0.000 0.488 84 Y N -2.284 118.017 120.300 0.002 0.000 2.912 84 Y HA 0.280 4.830 4.550 -0.000 0.000 0.250 84 Y C 1.892 177.792 175.900 -0.000 0.000 1.073 84 Y CA 0.443 58.544 58.100 0.000 0.000 1.275 84 Y CB -0.306 38.153 38.460 -0.002 0.000 1.470 84 Y HN 0.166 8.446 8.280 -0.000 0.000 0.447 85 A N 0.158 123.082 122.820 0.174 0.000 2.119 85 A HA -0.004 4.316 4.320 -0.000 0.000 0.217 85 A C 1.047 178.663 177.584 0.053 0.000 1.153 85 A CA 0.742 52.833 52.037 0.090 0.000 0.692 85 A CB -0.355 18.686 19.000 0.068 0.000 0.799 85 A HN 0.347 8.497 8.150 -0.000 0.000 0.458 86 E N 0.000 120.231 120.200 0.051 0.000 2.725 86 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 86 E CA 0.000 56.417 56.400 0.029 0.000 0.976 86 E CB 0.000 29.718 29.700 0.029 0.000 0.812 86 E HN 0.000 8.360 8.360 -0.000 0.000 0.440