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 2gcx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQFTPDSAWK ITGFSRDISP AYRQKLLSLG MLPGSSFHVV RVAPLGDPVH DATA SEQUENCE IETRRVSLVL RKKDLALIEL EAVAQ 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 4.403 4.480 -0.129 0.000 0.000 1 M C 0.000 176.115 176.300 -0.308 0.000 0.000 1 M CA 0.000 55.218 55.300 -0.137 0.000 0.000 1 M CB 0.000 32.561 32.600 -0.065 0.000 0.000 2 Q N -0.529 119.140 119.800 -0.219 0.000 2.256 2 Q HA 0.104 4.331 4.340 -0.189 0.000 0.232 2 Q C -0.489 175.296 176.000 -0.359 0.000 0.965 2 Q CA -0.790 54.886 55.803 -0.212 0.000 0.908 2 Q CB 0.870 29.587 28.738 -0.034 0.000 1.209 2 Q HN -0.379 7.820 8.270 -0.117 0.000 0.489 3 F N 1.066 120.999 119.950 -0.028 0.000 2.375 3 F HA 0.230 4.831 4.527 0.123 0.000 0.361 3 F C -0.467 175.378 175.800 0.075 0.000 1.117 3 F CA -0.909 57.070 58.000 -0.034 0.000 1.037 3 F CB 0.490 39.307 39.000 -0.305 0.000 1.192 3 F HN 0.149 8.551 8.300 0.170 0.000 0.452 4 T N -0.340 114.396 114.554 0.304 0.000 2.925 4 T HA 0.413 4.871 4.350 0.179 0.000 0.285 4 T C -1.550 173.295 174.700 0.241 0.000 1.021 4 T CA -3.939 58.291 62.100 0.217 0.000 1.042 4 T CB 0.966 69.924 68.868 0.150 0.000 1.037 4 T HN 0.093 8.558 8.240 0.374 0.000 0.481 5 P HA 0.103 4.764 4.420 0.200 -0.122 0.263 5 P C -1.589 175.792 177.300 0.134 0.000 1.601 5 P CA 0.489 63.687 63.100 0.164 0.000 1.161 5 P CB -1.057 30.717 31.700 0.124 0.000 1.730 6 D N -1.382 119.111 120.400 0.154 0.000 1.294 6 D HA -0.097 4.589 4.640 0.077 0.000 0.844 6 D C -0.766 175.587 176.300 0.088 0.000 0.420 6 D CA 0.387 54.446 54.000 0.098 0.000 1.370 6 D CB 0.349 41.190 40.800 0.068 0.000 0.992 6 D HN 0.105 8.603 8.370 0.213 0.000 0.399 7 S N 2.354 118.119 115.700 0.108 0.000 2.632 7 S HA 0.040 4.463 4.470 -0.079 0.000 0.267 7 S C -1.849 172.696 174.600 -0.091 0.000 1.276 7 S CA 0.187 58.363 58.200 -0.040 0.000 0.998 7 S CB 1.357 64.477 63.200 -0.134 0.000 0.953 7 S HN -0.580 7.840 8.310 0.183 0.000 0.547 8 A N 1.272 123.861 122.820 -0.386 0.000 2.269 8 A HA 0.215 4.382 4.320 -0.254 0.000 0.327 8 A C -1.081 175.935 177.584 -0.946 0.000 1.112 8 A CA -0.975 50.787 52.037 -0.458 0.000 0.865 8 A CB 2.342 21.139 19.000 -0.338 0.000 1.227 8 A HN 0.197 8.088 8.150 -0.433 0.000 0.498 9 W N -4.037 116.900 121.300 -0.604 0.000 2.959 9 W HA 0.176 4.786 4.660 -0.227 -0.087 0.358 9 W C -2.031 174.208 176.519 -0.468 0.000 1.228 9 W CA -0.252 56.777 57.345 -0.526 0.000 1.183 9 W CB 4.303 33.423 29.460 -0.566 0.000 1.467 9 W HN 0.511 8.288 8.180 -0.672 0.000 0.578 10 K N -1.448 119.123 120.400 0.285 0.000 2.397 10 K HA 0.642 5.307 4.320 0.378 -0.118 0.253 10 K C -0.878 176.051 176.600 0.547 0.000 0.932 10 K CA -1.468 55.045 56.287 0.376 0.000 0.795 10 K CB 3.744 36.358 32.500 0.188 0.000 1.159 10 K HN 0.172 8.609 8.250 0.444 0.080 0.424 11 I N 4.600 125.431 120.570 0.435 0.000 2.533 11 I HA -0.142 4.077 4.170 0.080 0.000 0.284 11 I C -0.442 175.738 176.117 0.106 0.000 1.109 11 I CA 1.103 62.482 61.300 0.131 0.000 1.412 11 I CB 0.241 38.202 38.000 -0.066 0.000 1.396 11 I HN 0.339 8.710 8.210 0.447 0.107 0.543 12 T N 8.760 123.365 114.554 0.085 0.000 3.697 12 T HA 0.226 4.624 4.350 0.080 0.000 0.260 12 T C -0.571 174.190 174.700 0.102 0.000 0.998 12 T CA -0.676 61.479 62.100 0.091 0.000 1.128 12 T CB 0.092 69.022 68.868 0.103 0.000 1.082 12 T HN 0.459 8.737 8.240 0.064 0.000 0.541 13 G N 2.295 111.129 108.800 0.057 0.000 2.401 13 G HA2 -0.247 3.776 3.960 0.009 0.000 0.288 13 G HA3 -0.247 3.720 3.960 0.012 0.000 0.288 13 G C -2.299 172.688 174.900 0.145 0.000 0.917 13 G CA 0.988 46.117 45.100 0.047 0.000 1.610 13 G HN 0.134 8.439 8.290 0.024 0.000 0.439 14 F N 3.273 123.210 119.950 -0.023 0.000 3.034 14 F HA 0.294 4.815 4.527 -0.010 0.000 0.371 14 F C -2.132 173.658 175.800 -0.017 0.000 1.233 14 F CA -0.942 57.051 58.000 -0.012 0.000 1.134 14 F CB 1.889 40.890 39.000 0.001 0.000 1.495 14 F HN -0.491 7.997 8.300 0.167 -0.088 0.563 15 S N 6.588 122.052 115.700 -0.394 0.000 2.768 15 S HA 0.287 4.650 4.470 -0.178 0.000 0.300 15 S C 0.330 174.648 174.600 -0.471 0.000 1.122 15 S CA -0.830 57.183 58.200 -0.312 0.000 0.995 15 S CB 1.658 64.744 63.200 -0.190 0.000 1.195 15 S HN -0.281 7.805 8.310 -0.373 0.000 0.547 16 R N 0.251 120.598 120.500 -0.254 0.000 2.210 16 R HA 0.030 4.212 4.340 -0.264 0.000 0.203 16 R C -0.661 175.537 176.300 -0.171 0.000 1.010 16 R CA 1.385 57.362 56.100 -0.205 0.000 1.008 16 R CB -0.091 30.150 30.300 -0.099 0.000 0.923 16 R HN 0.529 8.697 8.270 -0.171 0.000 0.469 17 D N -2.973 117.336 120.400 -0.151 0.000 2.740 17 D HA -0.057 4.520 4.640 -0.104 0.000 0.305 17 D C -1.498 174.749 176.300 -0.089 0.000 1.583 17 D CA -0.737 53.201 54.000 -0.104 0.000 0.790 17 D CB -0.288 40.473 40.800 -0.066 0.000 1.187 17 D HN -0.200 8.043 8.370 -0.158 0.032 0.447 18 I N -0.168 120.327 120.570 -0.125 0.000 2.919 18 I HA -0.225 3.905 4.170 -0.068 0.000 0.299 18 I C -0.357 175.752 176.117 -0.014 0.000 1.221 18 I CA 0.512 61.766 61.300 -0.077 0.000 1.424 18 I CB 0.629 38.565 38.000 -0.106 0.000 1.358 18 I HN -0.616 7.481 8.210 -0.188 0.000 0.551 19 S N 8.904 124.640 115.700 0.059 0.000 2.593 19 S HA 0.220 4.704 4.470 0.023 0.000 0.269 19 S C -0.081 174.557 174.600 0.063 0.000 1.334 19 S CA -1.592 56.648 58.200 0.068 0.000 1.015 19 S CB 0.506 63.770 63.200 0.106 0.000 0.912 19 S HN -0.051 8.313 8.310 0.091 0.000 0.541 20 P HA -0.139 4.284 4.420 0.006 0.000 0.221 20 P C 0.949 178.229 177.300 -0.034 0.000 1.150 20 P CA 1.940 65.038 63.100 -0.005 0.000 0.800 20 P CB -0.167 31.522 31.700 -0.018 0.000 0.787 21 A N -2.299 120.468 122.820 -0.088 0.000 1.892 21 A HA -0.200 4.014 4.320 -0.177 0.000 0.218 21 A C 0.656 178.073 177.584 -0.277 0.000 1.188 21 A CA 2.659 54.559 52.037 -0.230 0.000 0.631 21 A CB -0.962 17.811 19.000 -0.379 0.000 0.822 21 A HN 0.188 8.271 8.150 -0.064 0.028 0.447 22 Y N -5.442 114.832 120.300 -0.043 0.000 2.347 22 Y HA -0.123 4.397 4.550 -0.051 0.000 0.294 22 Y C 1.918 177.791 175.900 -0.045 0.000 1.117 22 Y CA 2.727 60.797 58.100 -0.050 0.000 1.184 22 Y CB 0.147 38.571 38.460 -0.060 0.000 1.047 22 Y HN -0.740 7.552 8.280 0.025 0.003 0.546 23 R N -0.071 120.494 120.500 0.108 0.000 2.056 23 R HA -0.401 3.972 4.340 0.055 0.000 0.227 23 R C 1.641 177.955 176.300 0.023 0.000 1.149 23 R CA 2.401 58.533 56.100 0.053 0.000 0.937 23 R CB -0.511 29.810 30.300 0.035 0.000 0.835 23 R HN -0.284 7.993 8.270 0.117 0.064 0.430 24 Q N -1.439 118.363 119.800 0.005 0.000 2.368 24 Q HA -0.289 4.051 4.340 -0.001 0.000 0.210 24 Q C 1.728 177.720 176.000 -0.014 0.000 0.982 24 Q CA 2.695 58.493 55.803 -0.008 0.000 0.884 24 Q CB -0.229 28.497 28.738 -0.019 0.000 0.933 24 Q HN 0.176 8.325 8.270 0.002 0.123 0.460 25 K N -0.717 119.671 120.400 -0.019 0.000 2.005 25 K HA -0.190 4.110 4.320 -0.033 0.000 0.206 25 K C 2.455 179.050 176.600 -0.008 0.000 1.044 25 K CA 2.725 58.997 56.287 -0.025 0.000 0.942 25 K CB -0.101 32.372 32.500 -0.045 0.000 0.727 25 K HN -0.693 7.391 8.250 -0.015 0.157 0.439 26 L N -0.988 120.238 121.223 0.004 0.000 2.137 26 L HA -0.359 3.979 4.340 -0.004 0.000 0.213 26 L C 2.665 179.536 176.870 0.003 0.000 1.085 26 L CA 2.709 57.551 54.840 0.002 0.000 0.760 26 L CB -0.469 41.592 42.059 0.003 0.000 0.893 26 L HN -0.573 7.667 8.230 0.016 0.000 0.434 27 L N -2.217 119.009 121.223 0.005 0.000 2.129 27 L HA -0.494 3.852 4.340 0.010 0.000 0.212 27 L C 1.902 178.774 176.870 0.004 0.000 1.087 27 L CA 2.691 57.535 54.840 0.006 0.000 0.757 27 L CB -0.864 41.199 42.059 0.005 0.000 0.896 27 L HN -0.516 7.688 8.230 0.005 0.029 0.434 28 S N -1.491 114.209 115.700 -0.000 0.000 2.419 28 S HA -0.264 4.207 4.470 0.000 0.000 0.233 28 S C 1.328 175.930 174.600 0.004 0.000 1.016 28 S CA 2.814 61.014 58.200 -0.000 0.000 0.974 28 S CB -0.082 63.115 63.200 -0.005 0.000 0.786 28 S HN -0.049 8.121 8.310 -0.003 0.138 0.492 29 L N -0.599 120.627 121.223 0.005 0.000 2.375 29 L HA 0.094 4.441 4.340 0.011 0.000 0.215 29 L C 1.302 178.179 176.870 0.013 0.000 1.108 29 L CA 0.294 55.140 54.840 0.009 0.000 0.830 29 L CB 0.417 42.479 42.059 0.006 0.000 0.959 29 L HN -0.144 7.933 8.230 0.002 0.155 0.457 30 G N -2.103 106.704 108.800 0.012 0.000 2.137 30 G HA2 -0.380 3.588 3.960 0.014 0.000 0.237 30 G HA3 -0.380 3.590 3.960 0.016 0.000 0.237 30 G C -0.330 174.581 174.900 0.019 0.000 1.002 30 G CA 0.166 45.276 45.100 0.015 0.000 0.702 30 G HN -0.401 7.781 8.290 0.009 0.113 0.515 31 M N 0.805 120.414 119.600 0.015 0.000 2.289 31 M HA 0.116 4.611 4.480 0.026 0.000 0.354 31 M C -0.857 175.453 176.300 0.017 0.000 1.210 31 M CA -1.043 54.267 55.300 0.017 0.000 1.174 31 M CB -1.554 31.050 32.600 0.007 0.000 1.297 31 M HN -0.614 7.649 8.290 0.010 0.033 0.423 32 L N 4.678 125.916 121.223 0.025 0.000 2.439 32 L HA 0.288 4.646 4.340 0.031 0.000 0.259 32 L C -2.002 174.890 176.870 0.037 0.000 1.129 32 L CA -2.764 52.095 54.840 0.031 0.000 0.803 32 L CB -0.679 41.398 42.059 0.030 0.000 1.161 32 L HN -0.203 8.043 8.230 0.027 0.000 0.462 33 P HA -0.297 4.280 4.420 0.058 -0.123 0.253 33 P C -0.374 176.950 177.300 0.041 0.000 1.159 33 P CA 0.501 63.631 63.100 0.051 0.000 0.779 33 P CB -0.262 31.473 31.700 0.059 0.000 0.745 34 G N 5.524 114.357 108.800 0.056 0.000 2.189 34 G HA2 -0.248 3.748 3.960 0.061 0.000 0.113 34 G HA3 -0.248 3.734 3.960 0.037 0.000 0.113 34 G C -1.241 173.699 174.900 0.067 0.000 1.038 34 G CA -0.383 44.750 45.100 0.055 0.000 0.704 34 G HN 0.881 9.098 8.290 0.070 0.115 0.490 35 S N -0.450 115.305 115.700 0.092 0.000 2.745 35 S HA 0.210 4.727 4.470 0.078 0.000 0.292 35 S C -1.313 173.385 174.600 0.163 0.000 1.133 35 S CA -1.276 56.987 58.200 0.105 0.000 0.998 35 S CB 1.763 65.017 63.200 0.091 0.000 1.087 35 S HN -0.363 8.006 8.310 0.099 0.000 0.551 36 S N 1.117 116.905 115.700 0.147 0.000 2.482 36 S HA 0.552 5.243 4.470 0.131 -0.143 0.303 36 S C -1.449 173.263 174.600 0.185 0.000 1.091 36 S CA -0.912 57.356 58.200 0.115 0.000 1.057 36 S CB 1.401 64.601 63.200 -0.001 0.000 1.031 36 S HN 0.243 8.623 8.310 0.117 0.000 0.485 37 F N 2.304 122.189 119.950 -0.108 0.000 2.668 37 F HA 0.873 5.552 4.527 -0.063 -0.191 0.309 37 F C -2.697 172.993 175.800 -0.184 0.000 1.117 37 F CA -1.886 56.061 58.000 -0.087 0.000 0.951 37 F CB 2.130 41.147 39.000 0.028 0.000 1.323 37 F HN 0.751 8.944 8.300 -0.180 0.000 0.451 38 H N -1.992 117.151 119.070 0.123 0.000 2.651 38 H HA 0.325 4.841 4.556 -0.066 0.000 0.353 38 H C -0.302 175.149 175.328 0.205 0.000 1.178 38 H CA -1.329 54.753 56.048 0.056 0.000 1.224 38 H CB 3.074 32.878 29.762 0.070 0.000 1.702 38 H HN -0.127 8.435 8.280 0.361 -0.064 0.550 39 V N -0.003 120.110 119.914 0.332 0.000 2.439 39 V HA -0.019 4.297 4.120 0.327 0.000 0.282 39 V C -1.234 175.002 176.094 0.237 0.000 1.039 39 V CA -0.394 62.088 62.300 0.304 0.000 0.913 39 V CB -0.027 31.986 31.823 0.317 0.000 0.983 39 V HN -0.308 8.079 8.190 0.329 0.000 0.460 40 V N 5.964 126.008 119.914 0.216 0.000 2.492 40 V HA -0.077 4.124 4.120 0.134 0.000 0.241 40 V C -0.513 175.666 176.094 0.140 0.000 1.041 40 V CA 1.847 64.244 62.300 0.162 0.000 1.057 40 V CB 1.067 32.984 31.823 0.156 0.000 0.711 40 V HN 0.334 8.666 8.190 0.238 0.000 0.468 41 R N -3.774 116.824 120.500 0.163 0.000 2.579 41 R HA 0.234 4.645 4.340 0.118 0.000 0.260 41 R C -2.659 173.715 176.300 0.123 0.000 1.103 41 R CA -0.475 55.705 56.100 0.133 0.000 0.942 41 R CB 2.932 33.306 30.300 0.122 0.000 1.251 41 R HN -0.373 8.011 8.270 0.191 0.000 0.450 42 V N 0.746 120.722 119.914 0.104 0.000 3.147 42 V HA 0.321 4.478 4.120 0.063 0.000 0.306 42 V C -1.228 174.909 176.094 0.072 0.000 1.209 42 V CA -1.665 60.686 62.300 0.084 0.000 1.023 42 V CB 3.477 35.364 31.823 0.107 0.000 1.059 42 V HN 0.079 8.330 8.190 0.103 0.000 0.435 43 A N 2.249 125.102 122.820 0.055 0.000 2.374 43 A HA 0.604 4.954 4.320 0.050 0.000 0.317 43 A C -1.355 176.256 177.584 0.046 0.000 1.094 43 A CA -2.473 49.592 52.037 0.046 0.000 0.765 43 A CB 1.202 20.223 19.000 0.034 0.000 1.268 43 A HN 0.098 8.275 8.150 0.045 0.000 0.438 44 P HA 0.002 4.450 4.420 0.047 0.000 0.225 44 P C -0.171 177.145 177.300 0.028 0.000 1.156 44 P CA 1.055 64.177 63.100 0.038 0.000 0.787 44 P CB 0.533 32.252 31.700 0.032 0.000 0.802 45 L N -1.441 119.795 121.223 0.022 0.000 2.200 45 L HA 0.101 4.449 4.340 0.014 0.000 0.200 45 L C -0.423 176.453 176.870 0.010 0.000 1.072 45 L CA 0.468 55.316 54.840 0.015 0.000 0.787 45 L CB 0.883 42.949 42.059 0.013 0.000 0.957 45 L HN -0.363 7.842 8.230 0.024 0.040 0.459 46 G N -1.441 107.364 108.800 0.010 0.000 1.968 46 G HA2 -0.115 3.843 3.960 -0.005 0.000 0.183 46 G HA3 -0.115 3.842 3.960 -0.005 0.000 0.183 46 G C -2.336 172.563 174.900 -0.002 0.000 1.665 46 G CA -0.372 44.727 45.100 -0.001 0.000 1.015 46 G HN -0.474 7.825 8.290 0.015 0.000 0.624 47 D N 1.868 122.265 120.400 -0.005 0.000 2.592 47 D HA 0.396 5.034 4.640 -0.003 0.000 0.263 47 D C -2.562 173.723 176.300 -0.025 0.000 1.132 47 D CA -2.418 51.580 54.000 -0.003 0.000 0.996 47 D CB 2.317 43.128 40.800 0.018 0.000 1.442 47 D HN -0.138 8.228 8.370 -0.007 0.000 0.486 48 P HA 0.233 4.700 4.420 -0.115 -0.116 0.287 48 P C -1.828 175.413 177.300 -0.098 0.000 1.307 48 P CA -0.618 62.430 63.100 -0.086 0.000 0.777 48 P CB 0.625 32.281 31.700 -0.073 0.000 0.883 49 V N 3.583 123.407 119.914 -0.151 0.000 2.850 49 V HA 0.352 4.632 4.120 0.076 -0.114 0.315 49 V C -2.001 173.953 176.094 -0.233 0.000 1.064 49 V CA -3.344 58.912 62.300 -0.072 0.000 0.979 49 V CB 3.203 35.011 31.823 -0.025 0.000 1.039 49 V HN 0.068 8.157 8.190 -0.167 0.000 0.452 50 H N 4.475 123.570 119.070 0.040 0.000 2.538 50 H HA 0.595 5.280 4.556 0.022 -0.115 0.353 50 H C -0.669 174.723 175.328 0.107 0.000 1.109 50 H CA -1.152 54.926 56.048 0.050 0.000 1.192 50 H CB 2.961 32.754 29.762 0.050 0.000 1.555 50 H HN 0.100 8.547 8.280 0.278 0.000 0.518 51 I N -1.799 118.889 120.570 0.197 0.000 2.437 51 I HA 0.900 5.548 4.170 0.422 -0.224 0.298 51 I C -0.960 175.318 176.117 0.267 0.000 0.984 51 I CA -2.243 59.228 61.300 0.286 0.000 1.214 51 I CB 2.359 40.423 38.000 0.106 0.000 1.365 51 I HN 1.112 9.279 8.210 0.115 0.112 0.469 52 E N 4.398 124.805 120.200 0.345 0.000 2.092 52 E HA 0.519 4.993 4.350 0.206 0.000 0.271 52 E C 0.013 176.792 176.600 0.298 0.000 0.919 52 E CA -1.710 54.858 56.400 0.280 0.000 0.760 52 E CB 0.747 30.613 29.700 0.277 0.000 1.106 52 E HN 0.114 8.707 8.360 0.450 0.037 0.408 53 T N 0.942 115.619 114.554 0.204 0.000 2.844 53 T HA 0.460 4.935 4.350 0.208 0.000 0.274 53 T C 0.183 174.963 174.700 0.133 0.000 0.991 53 T CA -2.717 59.486 62.100 0.172 0.000 0.983 53 T CB 2.540 71.479 68.868 0.118 0.000 1.310 53 T HN 1.052 9.288 8.240 0.162 0.101 0.596 54 R N 0.943 121.506 120.500 0.105 0.000 2.816 54 R HA -0.292 4.102 4.340 0.088 0.000 0.344 54 R C -0.232 176.108 176.300 0.067 0.000 1.065 54 R CA 0.647 56.796 56.100 0.082 0.000 0.995 54 R CB -2.232 28.106 30.300 0.064 0.000 0.984 54 R HN 0.595 8.926 8.270 0.102 0.000 0.435 55 R N -3.130 117.410 120.500 0.067 0.000 3.516 55 R HA -0.453 3.917 4.340 0.050 0.000 0.271 55 R C -1.468 174.862 176.300 0.051 0.000 1.098 55 R CA 1.080 57.211 56.100 0.052 0.000 0.732 55 R CB -2.345 27.979 30.300 0.039 0.000 1.152 55 R HN 0.319 8.635 8.270 0.076 0.000 0.455 56 V N -1.272 118.680 119.914 0.064 0.000 2.852 56 V HA 0.133 4.283 4.120 0.049 0.000 0.300 56 V C -1.929 174.212 176.094 0.077 0.000 1.205 56 V CA -0.180 62.156 62.300 0.059 0.000 0.940 56 V CB 4.347 36.200 31.823 0.049 0.000 1.047 56 V HN -0.473 7.659 8.190 0.080 0.106 0.429 57 S N 5.617 121.361 115.700 0.073 0.000 2.520 57 S HA 0.726 5.523 4.470 0.117 -0.256 0.324 57 S C -1.157 173.503 174.600 0.099 0.000 1.069 57 S CA -1.290 56.969 58.200 0.097 0.000 1.121 57 S CB 0.417 63.668 63.200 0.086 0.000 0.971 57 S HN 0.065 8.411 8.310 0.060 0.000 0.463 58 L N 8.486 129.761 121.223 0.087 0.000 2.344 58 L HA 0.386 4.758 4.340 0.053 0.000 0.272 58 L C -2.183 174.713 176.870 0.044 0.000 1.035 58 L CA -1.043 53.825 54.840 0.047 0.000 0.807 58 L CB 3.549 45.601 42.059 -0.011 0.000 1.237 58 L HN 0.216 8.500 8.230 0.090 0.000 0.442 59 V N 3.454 123.356 119.914 -0.020 0.000 2.483 59 V HA 0.348 4.403 4.120 -0.285 -0.106 0.295 59 V C -1.453 174.529 176.094 -0.186 0.000 1.035 59 V CA -1.750 60.437 62.300 -0.190 0.000 0.896 59 V CB 1.552 33.230 31.823 -0.242 0.000 0.986 59 V HN -0.054 8.131 8.190 -0.008 0.000 0.447 60 L N 7.473 128.551 121.223 -0.242 0.000 2.283 60 L HA 0.551 4.796 4.340 -0.158 0.000 0.259 60 L C -1.873 174.881 176.870 -0.193 0.000 1.027 60 L CA -1.740 52.981 54.840 -0.198 0.000 0.828 60 L CB 4.817 46.742 42.059 -0.224 0.000 1.380 60 L HN 1.137 9.057 8.230 -0.319 0.118 0.425 61 R N -2.422 117.979 120.500 -0.165 0.000 2.599 61 R HA 0.309 4.571 4.340 -0.130 0.000 0.295 61 R C 0.402 176.614 176.300 -0.146 0.000 0.963 61 R CA -1.374 54.645 56.100 -0.136 0.000 0.883 61 R CB 2.231 32.472 30.300 -0.098 0.000 1.171 61 R HN 0.264 8.430 8.270 -0.172 0.000 0.450 62 K N 6.174 126.502 120.400 -0.119 0.000 2.228 62 K HA -0.446 3.786 4.320 -0.146 0.000 0.205 62 K C 0.644 177.179 176.600 -0.109 0.000 1.045 62 K CA 3.240 59.461 56.287 -0.111 0.000 0.931 62 K CB -0.172 32.292 32.500 -0.061 0.000 0.727 62 K HN 0.274 8.465 8.250 -0.098 0.000 0.458 63 K N -7.068 113.272 120.400 -0.101 0.000 2.186 63 K HA -0.122 4.147 4.320 -0.086 0.000 0.202 63 K C 1.200 177.711 176.600 -0.149 0.000 1.052 63 K CA 1.945 58.172 56.287 -0.100 0.000 0.965 63 K CB -0.382 32.074 32.500 -0.074 0.000 0.746 63 K HN -0.316 7.841 8.250 -0.094 0.037 0.457 64 D N 0.387 120.678 120.400 -0.182 0.000 2.144 64 D HA -0.159 4.277 4.640 -0.340 0.000 0.200 64 D C 2.371 178.506 176.300 -0.274 0.000 0.978 64 D CA 2.587 56.422 54.000 -0.274 0.000 0.833 64 D CB 0.342 40.988 40.800 -0.258 0.000 0.961 64 D HN -0.375 7.780 8.370 -0.155 0.122 0.470 65 L N -1.846 119.233 121.223 -0.240 0.000 2.265 65 L HA -0.290 3.889 4.340 -0.267 0.000 0.215 65 L C 0.620 177.378 176.870 -0.187 0.000 1.117 65 L CA 2.402 57.090 54.840 -0.253 0.000 0.782 65 L CB -0.570 41.289 42.059 -0.332 0.000 0.914 65 L HN 0.046 8.142 8.230 -0.222 0.000 0.441 66 A N -3.215 119.512 122.820 -0.155 0.000 1.978 66 A HA -0.308 3.967 4.320 -0.074 0.000 0.220 66 A C 1.200 178.721 177.584 -0.106 0.000 1.170 66 A CA 2.473 54.447 52.037 -0.105 0.000 0.636 66 A CB -0.222 18.722 19.000 -0.092 0.000 0.810 66 A HN -0.760 7.138 8.150 -0.164 0.154 0.448 67 L N -4.682 116.448 121.223 -0.156 0.000 2.062 67 L HA -0.086 4.182 4.340 -0.119 0.000 0.202 67 L C 0.478 177.277 176.870 -0.118 0.000 1.079 67 L CA 0.769 55.518 54.840 -0.152 0.000 0.755 67 L CB 0.592 42.514 42.059 -0.228 0.000 0.913 67 L HN -0.828 7.260 8.230 -0.200 0.022 0.445 68 I N -6.961 113.523 120.570 -0.144 0.000 2.692 68 I HA -0.266 3.874 4.170 -0.049 0.000 0.284 68 I C -1.227 174.865 176.117 -0.042 0.000 1.159 68 I CA 0.220 61.467 61.300 -0.090 0.000 1.423 68 I CB 0.454 38.372 38.000 -0.135 0.000 1.380 68 I HN -0.970 7.119 8.210 -0.202 0.000 0.580 69 E N 5.210 125.431 120.200 0.035 0.000 2.283 69 E HA 0.144 4.531 4.350 0.063 0.000 0.271 69 E C -1.732 174.923 176.600 0.092 0.000 1.031 69 E CA -1.233 55.213 56.400 0.078 0.000 0.868 69 E CB 2.466 32.246 29.700 0.134 0.000 1.094 69 E HN -0.240 8.154 8.360 0.065 0.005 0.401 70 L N 0.449 121.761 121.223 0.148 0.000 2.388 70 L HA 0.787 5.485 4.340 0.271 -0.195 0.264 70 L C -0.890 176.175 176.870 0.326 0.000 0.998 70 L CA -1.965 53.030 54.840 0.258 0.000 0.817 70 L CB 3.804 46.008 42.059 0.242 0.000 1.338 70 L HN 0.133 8.454 8.230 0.150 0.000 0.414 71 E N 1.581 122.008 120.200 0.379 0.000 2.244 71 E HA 0.219 4.743 4.350 0.290 0.000 0.260 71 E C -1.574 175.207 176.600 0.302 0.000 0.884 71 E CA -1.510 55.069 56.400 0.298 0.000 0.777 71 E CB 3.619 33.420 29.700 0.168 0.000 1.197 71 E HN 0.073 8.685 8.360 0.420 0.000 0.416 72 A N 6.929 129.903 122.820 0.258 0.000 2.483 72 A HA -0.133 3.987 4.320 -0.332 0.000 0.238 72 A C 0.173 177.655 177.584 -0.171 0.000 1.070 72 A CA 0.241 52.186 52.037 -0.152 0.000 0.770 72 A CB 0.471 19.246 19.000 -0.375 0.000 1.008 72 A HN 0.341 8.677 8.150 0.311 0.000 0.497 73 V N -0.084 119.655 119.914 -0.291 0.000 3.843 73 V HA -0.211 3.835 4.120 -0.124 0.000 0.289 73 V C 0.058 176.062 176.094 -0.151 0.000 1.065 73 V CA 0.241 62.425 62.300 -0.192 0.000 1.079 73 V CB 0.547 32.239 31.823 -0.219 0.000 1.192 73 V HN -0.307 7.595 8.190 -0.480 0.000 0.464 74 A N 1.013 123.770 122.820 -0.106 0.000 2.415 74 A HA 0.118 4.391 4.320 -0.078 0.000 0.309 74 A C -0.027 177.504 177.584 -0.087 0.000 1.356 74 A CA -0.542 51.447 52.037 -0.081 0.000 0.998 74 A CB -0.617 18.351 19.000 -0.054 0.000 1.145 74 A HN -0.004 8.088 8.150 -0.096 0.000 0.545 75 Q N 0.000 119.742 119.800 -0.097 0.000 2.315 75 Q HA 0.000 4.279 4.340 -0.102 0.000 0.214 75 Q CA 0.000 55.749 55.803 -0.090 0.000 1.022 75 Q CB 0.000 28.683 28.738 -0.092 0.000 1.108 75 Q HN 0.000 8.209 8.270 -0.102 0.000 0.481