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 2l4d_1_A DATA FIRST_RESID 1 DATA SEQUENCE SGEQIFRTRC SSCHTVGNTE PGQPGIGPDL LGVTRQRDAN WLVRWLKVPD DATA SEQUENCE QMLAEKDPLA MLLFEQYNRL AMPNMRLGDA EVSALISYLE EETARLQTPV DATA SEQUENCE TNRGIP 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 S HA 0.000 4.458 4.470 -0.020 0.000 0.327 1 S C 0.000 174.580 174.600 -0.033 0.000 1.055 1 S CA 0.000 58.196 58.200 -0.008 0.000 1.107 1 S CB 0.000 63.203 63.200 0.006 0.000 0.593 2 G N 1.768 110.568 108.800 0.000 0.000 2.479 2 G HA2 -0.373 3.595 3.960 0.014 0.000 0.220 2 G HA3 -0.373 3.825 3.960 0.132 -0.159 0.220 2 G C 0.335 175.057 174.900 -0.298 0.000 1.115 2 G CA 1.934 47.032 45.100 -0.003 0.000 0.757 2 G HN 0.513 8.835 8.290 0.053 0.000 0.560 3 E N 1.053 120.889 120.200 -0.607 0.000 2.110 3 E HA -0.383 2.751 4.350 -2.027 0.000 0.193 3 E C 1.510 177.907 176.600 -0.338 0.000 0.988 3 E CA 2.731 58.544 56.400 -0.977 0.000 0.804 3 E CB -0.509 28.828 29.700 -0.604 0.000 0.745 3 E HN -0.023 8.116 8.360 -0.319 0.030 0.458 4 Q N -0.561 119.129 119.800 -0.183 0.000 2.119 4 Q HA -0.238 4.053 4.340 -0.082 0.000 0.201 4 Q C 2.590 178.541 176.000 -0.082 0.000 0.972 4 Q CA 3.026 58.771 55.803 -0.097 0.000 0.847 4 Q CB -0.195 28.504 28.738 -0.065 0.000 0.903 4 Q HN -0.639 7.528 8.270 -0.172 0.000 0.433 5 I N 0.423 120.951 120.570 -0.070 0.000 2.252 5 I HA -0.398 3.748 4.170 -0.040 0.000 0.245 5 I C 1.899 178.006 176.117 -0.017 0.000 1.102 5 I CA 3.762 65.043 61.300 -0.032 0.000 1.385 5 I CB -0.064 37.937 38.000 0.001 0.000 1.064 5 I HN -0.775 7.303 8.210 -0.087 0.080 0.414 6 F N 0.910 120.780 119.950 -0.134 0.000 2.095 6 F HA -0.518 4.017 4.527 0.013 0.000 0.298 6 F C 1.131 176.904 175.800 -0.044 0.000 1.104 6 F CA 3.857 61.818 58.000 -0.065 0.000 1.232 6 F CB 0.103 39.047 39.000 -0.092 0.000 0.987 6 F HN 0.124 8.432 8.300 0.014 0.000 0.475 7 R N -3.570 116.757 120.500 -0.289 0.000 2.237 7 R HA -0.287 3.759 4.340 -0.490 0.000 0.219 7 R C 0.908 177.063 176.300 -0.242 0.000 1.080 7 R CA 2.781 58.700 56.100 -0.302 0.000 0.995 7 R CB 0.168 30.413 30.300 -0.092 0.000 0.875 7 R HN 0.012 8.246 8.270 -0.060 0.000 0.462 8 T N -5.092 109.352 114.554 -0.183 0.000 2.975 8 T HA 0.107 4.387 4.350 -0.118 0.000 0.257 8 T C 0.437 175.072 174.700 -0.109 0.000 1.003 8 T CA 0.510 62.537 62.100 -0.122 0.000 0.932 8 T CB 1.596 70.416 68.868 -0.080 0.000 1.087 8 T HN -0.547 7.443 8.240 -0.166 0.151 0.512 9 R N -2.332 118.096 120.500 -0.119 0.000 2.569 9 R HA 0.334 4.624 4.340 -0.083 0.000 0.429 9 R C -1.936 174.319 176.300 -0.075 0.000 0.994 9 R CA -0.685 55.365 56.100 -0.082 0.000 1.089 9 R CB -1.020 29.250 30.300 -0.049 0.000 1.420 9 R HN -0.118 8.064 8.270 -0.146 0.000 0.615 10 C N -0.617 118.588 119.300 -0.158 0.000 4.811 10 C HA 0.112 4.588 4.460 0.027 0.000 0.521 10 C C 0.248 175.104 174.990 -0.223 0.000 1.226 10 C CA 1.580 60.538 59.018 -0.100 0.000 2.495 10 C CB 0.617 28.374 27.740 0.028 0.000 3.413 10 C HN 0.105 8.188 8.230 -0.245 0.000 0.465 11 S N 2.564 117.894 115.700 -0.617 0.000 2.507 11 S HA -0.170 4.126 4.470 -0.494 -0.122 0.235 11 S C 1.632 176.133 174.600 -0.164 0.000 0.988 11 S CA 2.474 60.331 58.200 -0.572 0.000 0.944 11 S CB -0.170 62.568 63.200 -0.770 0.000 0.762 11 S HN 0.060 7.936 8.310 -0.724 0.000 0.526 12 S N -0.152 115.470 115.700 -0.130 0.000 2.465 12 S HA -0.155 4.276 4.470 -0.065 0.000 0.241 12 S C 0.547 175.114 174.600 -0.054 0.000 1.000 12 S CA 2.447 60.604 58.200 -0.072 0.000 0.964 12 S CB 0.040 63.201 63.200 -0.065 0.000 0.763 12 S HN 0.345 8.505 8.310 -0.165 0.051 0.512 13 C N -2.190 117.076 119.300 -0.056 0.000 3.911 13 C HA 0.261 4.650 4.460 -0.118 0.000 0.318 13 C C -1.969 172.871 174.990 -0.250 0.000 1.643 13 C CA -1.028 57.894 59.018 -0.160 0.000 1.845 13 C CB 1.011 28.606 27.740 -0.242 0.000 2.981 13 C HN -0.575 7.605 8.230 -0.015 0.041 0.656 14 H N -1.515 117.629 119.070 0.124 0.000 2.960 14 H HA 0.583 5.227 4.556 0.146 0.000 0.338 14 H C -0.767 174.777 175.328 0.360 0.000 1.261 14 H CA -0.604 55.580 56.048 0.226 0.000 1.136 14 H CB 4.701 34.646 29.762 0.306 0.000 1.875 14 H HN -0.809 7.448 8.280 0.156 0.116 0.550 15 T N -4.775 110.059 114.554 0.466 0.000 2.843 15 T HA 0.244 4.851 4.350 0.429 0.000 0.302 15 T C -2.022 172.673 174.700 -0.008 0.000 1.232 15 T CA -0.829 61.434 62.100 0.270 0.000 1.009 15 T CB 2.299 71.270 68.868 0.172 0.000 1.254 15 T HN 0.410 8.921 8.240 0.452 0.000 0.504 16 V N 2.208 122.014 119.914 -0.181 0.000 2.233 16 V HA 0.344 4.338 4.120 -0.210 0.000 0.261 16 V C -0.422 175.589 176.094 -0.138 0.000 1.076 16 V CA -1.201 60.949 62.300 -0.250 0.000 1.001 16 V CB -1.112 30.422 31.823 -0.483 0.000 1.206 16 V HN 0.428 8.538 8.190 -0.134 0.000 0.468 17 G N 4.605 113.364 108.800 -0.069 0.000 2.260 17 G HA2 -0.152 3.949 3.960 -0.037 0.000 0.179 17 G HA3 -0.152 3.782 3.960 -0.042 0.000 0.179 17 G C -0.600 174.301 174.900 0.000 0.000 1.002 17 G CA 0.002 45.081 45.100 -0.036 0.000 0.677 17 G HN 0.346 8.893 8.290 -0.057 -0.291 0.486 18 N N -0.528 118.186 118.700 0.023 0.000 2.497 18 N HA 0.248 5.007 4.740 0.032 0.000 0.284 18 N C -0.294 175.249 175.510 0.055 0.000 1.459 18 N CA -0.168 52.907 53.050 0.042 0.000 0.899 18 N CB 0.933 39.451 38.487 0.052 0.000 1.316 18 N HN 0.276 8.672 8.380 0.027 0.000 0.500 19 T N -1.677 112.908 114.554 0.052 0.000 2.701 19 T HA -0.052 4.330 4.350 0.054 0.000 0.303 19 T C -0.227 174.498 174.700 0.041 0.000 1.030 19 T CA -0.287 61.843 62.100 0.050 0.000 1.010 19 T CB 0.842 69.740 68.868 0.049 0.000 1.007 19 T HN -0.484 7.782 8.240 0.044 0.000 0.532 20 E N 0.034 120.258 120.200 0.039 0.000 2.343 20 E HA 0.325 4.693 4.350 0.031 0.000 0.269 20 E C -1.814 174.808 176.600 0.036 0.000 1.047 20 E CA -2.621 53.799 56.400 0.034 0.000 0.874 20 E CB -0.018 29.701 29.700 0.032 0.000 1.033 20 E HN -0.011 8.373 8.360 0.041 0.000 0.409 21 P HA -0.134 4.305 4.420 0.032 0.000 0.261 21 P C 0.591 177.912 177.300 0.034 0.000 1.203 21 P CA 1.153 64.272 63.100 0.030 0.000 0.767 21 P CB -0.204 31.509 31.700 0.022 0.000 0.785 22 G N 3.633 112.459 108.800 0.044 0.000 2.203 22 G HA2 -0.348 3.649 3.960 0.061 0.000 0.263 22 G HA3 -0.348 3.633 3.960 0.035 0.000 0.263 22 G C -0.906 174.029 174.900 0.058 0.000 1.012 22 G CA 0.101 45.231 45.100 0.049 0.000 0.749 22 G HN 0.365 8.683 8.290 0.047 0.000 0.512 23 Q N -0.697 119.141 119.800 0.063 0.000 2.786 23 Q HA 0.500 4.879 4.340 0.065 0.000 0.240 23 Q C -2.227 173.813 176.000 0.065 0.000 0.928 23 Q CA -2.775 53.064 55.803 0.060 0.000 0.721 23 Q CB 1.630 30.393 28.738 0.042 0.000 1.318 23 Q HN -0.359 7.905 8.270 0.060 0.042 0.474 24 P HA 0.175 4.625 4.420 0.050 0.000 0.255 24 P C -0.422 176.891 177.300 0.022 0.000 1.301 24 P CA 0.055 63.191 63.100 0.060 0.000 0.817 24 P CB 0.684 32.441 31.700 0.095 0.000 1.259 25 G N -0.577 108.240 108.800 0.030 0.000 2.574 25 G HA2 -0.378 3.594 3.960 0.020 0.000 0.286 25 G HA3 -0.378 3.586 3.960 0.006 0.000 0.286 25 G C -0.366 174.534 174.900 -0.000 0.000 1.212 25 G CA 0.585 45.693 45.100 0.013 0.000 0.979 25 G HN -0.023 8.206 8.290 0.042 0.086 0.557 26 I N 2.594 123.145 120.570 -0.032 0.000 2.716 26 I HA -0.107 4.056 4.170 -0.012 0.000 0.259 26 I C -0.595 175.452 176.117 -0.117 0.000 1.172 26 I CA 0.522 61.791 61.300 -0.052 0.000 1.478 26 I CB 0.302 38.266 38.000 -0.061 0.000 1.104 26 I HN 0.037 8.223 8.210 -0.040 0.000 0.439 27 G N -2.704 105.969 108.800 -0.210 0.000 2.766 27 G HA2 0.270 4.122 3.960 -0.181 0.000 0.297 27 G HA3 0.270 3.795 3.960 -0.820 -0.056 0.297 27 G C -2.739 172.083 174.900 -0.129 0.000 1.431 27 G CA -1.430 43.469 45.100 -0.335 0.000 1.042 27 G HN -0.719 7.476 8.290 -0.158 0.000 0.542 28 P HA 0.010 4.370 4.420 -0.099 0.000 0.273 28 P C -1.119 176.225 177.300 0.072 0.000 1.250 28 P CA -0.746 62.263 63.100 -0.152 0.000 0.793 28 P CB 1.271 32.543 31.700 -0.713 0.000 1.011 29 D N -0.640 119.773 120.400 0.023 0.000 2.450 29 D HA -0.219 4.458 4.640 0.062 0.000 0.247 29 D C 0.675 176.962 176.300 -0.021 0.000 1.162 29 D CA 0.653 54.670 54.000 0.027 0.000 0.879 29 D CB 0.047 40.857 40.800 0.017 0.000 1.163 29 D HN 0.124 8.490 8.370 -0.006 0.000 0.472 30 L N 3.815 124.999 121.223 -0.065 0.000 2.446 30 L HA 0.042 4.322 4.340 -0.099 0.000 0.219 30 L C 0.553 177.351 176.870 -0.120 0.000 1.116 30 L CA -0.088 54.680 54.840 -0.121 0.000 0.844 30 L CB 0.464 42.406 42.059 -0.195 0.000 0.970 30 L HN 0.024 8.223 8.230 -0.051 0.000 0.457 31 L N -0.142 121.011 121.223 -0.117 0.000 2.462 31 L HA -0.308 3.935 4.340 -0.163 0.000 0.272 31 L C 1.191 178.017 176.870 -0.075 0.000 1.166 31 L CA 1.054 55.822 54.840 -0.120 0.000 0.880 31 L CB 0.056 42.047 42.059 -0.114 0.000 1.142 31 L HN -0.226 8.330 8.230 -0.096 -0.383 0.473 32 G N 6.370 115.124 108.800 -0.076 0.000 2.184 32 G HA2 -0.342 3.588 3.960 -0.050 0.000 0.264 32 G HA3 -0.342 3.595 3.960 -0.038 0.000 0.264 32 G C 0.656 175.538 174.900 -0.030 0.000 0.975 32 G CA 0.992 46.064 45.100 -0.048 0.000 0.642 32 G HN 0.489 8.718 8.290 -0.102 0.000 0.536 33 V N 2.084 121.981 119.914 -0.029 0.000 2.515 33 V HA -0.252 3.871 4.120 0.005 0.000 0.250 33 V C 0.843 176.943 176.094 0.010 0.000 1.058 33 V CA 2.471 64.770 62.300 -0.002 0.000 1.064 33 V CB -0.169 31.659 31.823 0.008 0.000 0.675 33 V HN -0.431 7.665 8.190 -0.049 0.064 0.461 34 T N -4.791 109.761 114.554 -0.003 0.000 2.897 34 T HA -0.329 4.039 4.350 0.029 0.000 0.271 34 T C 0.324 175.028 174.700 0.006 0.000 1.084 34 T CA 2.648 64.751 62.100 0.006 0.000 1.123 34 T CB -0.275 68.582 68.868 -0.018 0.000 0.865 34 T HN 0.216 8.418 8.240 -0.027 0.022 0.496 35 R N -1.994 118.504 120.500 -0.005 0.000 2.652 35 R HA 0.202 4.542 4.340 -0.001 0.000 0.372 35 R C -0.585 175.711 176.300 -0.007 0.000 1.104 35 R CA -0.085 56.012 56.100 -0.006 0.000 1.072 35 R CB -0.023 30.270 30.300 -0.013 0.000 1.367 35 R HN -0.644 7.458 8.270 -0.012 0.160 0.577 36 Q N -0.096 119.702 119.800 -0.004 0.000 2.477 36 Q HA 0.079 4.408 4.340 -0.018 0.000 0.197 36 Q C -0.057 175.930 176.000 -0.022 0.000 0.706 36 Q CA 0.360 56.155 55.803 -0.013 0.000 0.900 36 Q CB 2.179 30.911 28.738 -0.010 0.000 1.285 36 Q HN -0.134 7.981 8.270 0.004 0.157 0.504 37 R N 1.621 122.115 120.500 -0.010 0.000 2.560 37 R HA 0.049 4.333 4.340 -0.093 0.000 0.270 37 R C -0.551 175.765 176.300 0.027 0.000 1.074 37 R CA -0.500 55.584 56.100 -0.025 0.000 1.140 37 R CB 0.983 31.286 30.300 0.006 0.000 1.073 37 R HN -0.287 7.989 8.270 0.011 0.000 0.527 38 D N 1.455 121.868 120.400 0.021 0.000 2.493 38 D HA -0.145 4.525 4.640 0.051 0.000 0.240 38 D C 0.610 177.009 176.300 0.165 0.000 1.142 38 D CA 0.710 54.762 54.000 0.086 0.000 0.872 38 D CB 1.048 41.901 40.800 0.088 0.000 1.173 38 D HN 0.094 8.421 8.370 -0.072 0.000 0.467 39 A N 6.126 129.014 122.820 0.115 0.000 2.119 39 A HA -0.170 4.217 4.320 0.111 0.000 0.217 39 A C 1.450 179.105 177.584 0.118 0.000 1.153 39 A CA 2.459 54.559 52.037 0.105 0.000 0.692 39 A CB 0.199 19.238 19.000 0.065 0.000 0.799 39 A HN 0.544 8.743 8.150 0.082 0.000 0.458 40 N N -0.548 118.234 118.700 0.138 0.000 2.220 40 N HA -0.115 4.678 4.740 0.089 0.000 0.182 40 N C 1.272 176.882 175.510 0.167 0.000 1.023 40 N CA 3.203 56.329 53.050 0.127 0.000 0.856 40 N CB 0.269 38.823 38.487 0.112 0.000 0.997 40 N HN -0.391 8.301 8.380 0.149 -0.222 0.429 41 W N 2.074 123.411 121.300 0.060 0.000 2.338 41 W HA -0.385 4.343 4.660 0.114 0.000 0.304 41 W C 1.576 178.174 176.519 0.131 0.000 1.212 41 W CA 4.557 61.956 57.345 0.089 0.000 1.264 41 W CB 0.244 29.733 29.460 0.048 0.000 1.142 41 W HN 0.185 8.973 8.180 0.363 -0.389 0.512 42 L N -2.994 118.453 121.223 0.373 0.000 2.043 42 L HA -0.495 4.041 4.340 0.327 0.000 0.212 42 L C 2.228 179.145 176.870 0.078 0.000 1.075 42 L CA 3.348 58.339 54.840 0.251 0.000 0.752 42 L CB -0.354 41.843 42.059 0.230 0.000 0.891 42 L HN 0.118 8.613 8.230 0.441 0.000 0.432 43 V N -2.550 117.394 119.914 0.051 0.000 2.535 43 V HA -0.305 3.826 4.120 0.018 0.000 0.246 43 V C 2.135 178.203 176.094 -0.044 0.000 1.045 43 V CA 2.851 65.159 62.300 0.012 0.000 1.058 43 V CB -0.564 31.274 31.823 0.025 0.000 0.689 43 V HN -0.854 7.386 8.190 0.083 0.000 0.461 44 R N -0.548 119.909 120.500 -0.072 0.000 2.073 44 R HA -0.255 4.031 4.340 -0.090 0.000 0.229 44 R C 2.430 178.606 176.300 -0.207 0.000 1.120 44 R CA 2.031 58.061 56.100 -0.117 0.000 0.967 44 R CB -0.328 29.920 30.300 -0.086 0.000 0.862 44 R HN -0.208 8.038 8.270 -0.040 0.000 0.436 45 W N 0.097 121.045 121.300 -0.588 0.000 2.318 45 W HA -0.268 4.024 4.660 -0.613 0.000 0.313 45 W C 1.115 177.418 176.519 -0.359 0.000 1.221 45 W CA 3.296 60.224 57.345 -0.695 0.000 1.266 45 W CB -0.056 28.583 29.460 -1.368 0.000 1.150 45 W HN 0.654 8.493 8.180 -0.384 0.110 0.496 46 L N -3.078 117.994 121.223 -0.252 0.000 2.353 46 L HA -0.238 3.933 4.340 -0.282 0.000 0.220 46 L C 0.264 176.994 176.870 -0.233 0.000 1.133 46 L CA 2.081 56.791 54.840 -0.217 0.000 0.798 46 L CB -0.404 41.627 42.059 -0.046 0.000 0.922 46 L HN -0.632 7.544 8.230 -0.090 0.000 0.445 47 K N -6.152 114.113 120.400 -0.225 0.000 2.361 47 K HA -0.006 4.225 4.320 -0.150 0.000 0.194 47 K C -0.193 176.276 176.600 -0.219 0.000 1.032 47 K CA 1.084 57.264 56.287 -0.179 0.000 1.048 47 K CB 1.048 33.476 32.500 -0.120 0.000 0.842 47 K HN -0.510 7.426 8.250 -0.226 0.179 0.526 48 V N -2.129 117.590 119.914 -0.324 0.000 4.475 48 V HA 0.414 4.375 4.120 -0.264 0.000 0.718 48 V C -2.984 172.809 176.094 -0.501 0.000 2.112 48 V CA -2.427 59.684 62.300 -0.314 0.000 3.229 48 V CB 1.504 33.209 31.823 -0.197 0.000 1.020 48 V HN -0.542 7.283 8.190 -0.419 0.113 0.655 49 P HA -0.037 3.061 4.420 -2.202 0.000 0.214 49 P C 0.607 177.403 177.300 -0.840 0.000 1.162 49 P CA 2.757 64.958 63.100 -1.499 0.000 0.874 49 P CB -0.678 30.013 31.700 -1.682 0.000 0.784 50 D N -2.562 117.562 120.400 -0.460 0.000 2.264 50 D HA -0.328 4.189 4.640 -0.206 0.000 0.208 50 D C 2.034 178.238 176.300 -0.161 0.000 0.966 50 D CA 3.184 57.040 54.000 -0.241 0.000 0.864 50 D CB -0.764 39.932 40.800 -0.173 0.000 0.933 50 D HN 0.442 8.550 8.370 -0.436 0.000 0.499 51 Q N -0.625 119.071 119.800 -0.174 0.000 2.354 51 Q HA -0.038 4.261 4.340 -0.069 0.000 0.203 51 Q C 1.822 177.787 176.000 -0.058 0.000 0.933 51 Q CA 2.044 57.786 55.803 -0.101 0.000 0.901 51 Q CB -0.012 28.666 28.738 -0.101 0.000 1.007 51 Q HN -0.527 7.571 8.270 -0.242 0.027 0.495 52 M N 2.501 122.058 119.600 -0.071 0.000 2.200 52 M HA -0.251 4.277 4.480 0.081 0.000 0.265 52 M C 1.360 177.773 176.300 0.188 0.000 1.066 52 M CA 2.279 57.630 55.300 0.086 0.000 1.127 52 M CB -0.169 32.537 32.600 0.177 0.000 1.379 52 M HN 0.237 8.316 8.290 -0.201 0.091 0.420 53 L N -1.325 119.999 121.223 0.169 0.000 2.093 53 L HA -0.216 4.251 4.340 0.211 0.000 0.208 53 L C 1.996 178.903 176.870 0.062 0.000 1.085 53 L CA 3.160 58.084 54.840 0.140 0.000 0.755 53 L CB -0.351 41.741 42.059 0.054 0.000 0.904 53 L HN -0.031 8.236 8.230 0.061 0.000 0.435 54 A N -1.719 121.114 122.820 0.022 0.000 2.014 54 A HA -0.269 4.063 4.320 0.020 0.000 0.218 54 A C 1.031 178.636 177.584 0.034 0.000 1.163 54 A CA 2.395 54.442 52.037 0.017 0.000 0.652 54 A CB -0.654 18.341 19.000 -0.009 0.000 0.808 54 A HN -0.471 7.675 8.150 -0.006 0.000 0.449 55 E N -3.094 117.134 120.200 0.047 0.000 2.409 55 E HA -0.229 4.147 4.350 0.043 0.000 0.198 55 E C -0.058 176.588 176.600 0.075 0.000 1.024 55 E CA 0.551 56.986 56.400 0.058 0.000 0.861 55 E CB 0.119 29.858 29.700 0.065 0.000 0.788 55 E HN -0.572 7.730 8.360 0.046 0.086 0.521 56 K N -3.205 117.250 120.400 0.091 0.000 3.077 56 K HA -0.370 4.096 4.320 0.120 -0.074 0.264 56 K C -0.904 175.765 176.600 0.114 0.000 1.008 56 K CA 0.843 57.192 56.287 0.102 0.000 0.740 56 K CB -2.415 30.134 32.500 0.081 0.000 1.273 56 K HN -0.392 7.713 8.250 0.090 0.199 0.477 57 D N 0.066 120.555 120.400 0.148 0.000 2.344 57 D HA 0.216 4.936 4.640 0.132 0.000 0.253 57 D C -0.473 175.931 176.300 0.174 0.000 1.255 57 D CA -1.918 52.183 54.000 0.169 0.000 0.894 57 D CB 1.275 42.210 40.800 0.224 0.000 1.067 57 D HN -0.581 7.891 8.370 0.169 0.000 0.492 58 P HA -0.052 4.431 4.420 0.105 0.000 0.225 58 P C 0.990 178.317 177.300 0.045 0.000 1.156 58 P CA 1.212 64.361 63.100 0.082 0.000 0.787 58 P CB 0.601 32.331 31.700 0.050 0.000 0.802 59 L N -0.609 120.619 121.223 0.009 0.000 2.013 59 L HA -0.352 3.886 4.340 -0.171 0.000 0.212 59 L C 1.679 178.467 176.870 -0.137 0.000 1.073 59 L CA 2.976 57.732 54.840 -0.140 0.000 0.753 59 L CB -1.066 40.819 42.059 -0.290 0.000 0.890 59 L HN -0.172 8.056 8.230 0.048 0.032 0.432 60 A N -2.110 120.732 122.820 0.037 0.000 1.898 60 A HA -0.297 3.945 4.320 -0.130 0.000 0.216 60 A C 2.192 179.902 177.584 0.209 0.000 1.181 60 A CA 2.950 55.006 52.037 0.031 0.000 0.620 60 A CB -0.561 18.486 19.000 0.078 0.000 0.819 60 A HN -0.533 7.724 8.150 0.177 0.000 0.442 61 M N -2.174 117.573 119.600 0.245 0.000 2.202 61 M HA -0.342 4.519 4.480 0.634 0.000 0.262 61 M C 2.621 179.055 176.300 0.223 0.000 1.063 61 M CA 2.508 58.020 55.300 0.353 0.000 1.097 61 M CB -0.913 31.820 32.600 0.222 0.000 1.382 61 M HN -0.658 7.681 8.290 0.189 0.065 0.413 62 L N -4.245 117.025 121.223 0.078 0.000 2.072 62 L HA -0.228 4.086 4.340 -0.044 0.000 0.205 62 L C 1.762 178.589 176.870 -0.072 0.000 1.079 62 L CA 2.288 57.111 54.840 -0.028 0.000 0.752 62 L CB -0.364 41.652 42.059 -0.071 0.000 0.906 62 L HN 0.045 8.300 8.230 0.061 0.012 0.436 63 L N -4.562 116.642 121.223 -0.032 0.000 2.249 63 L HA -0.047 4.172 4.340 -0.202 0.000 0.207 63 L C 1.297 178.196 176.870 0.048 0.000 1.090 63 L CA 2.381 57.176 54.840 -0.076 0.000 0.802 63 L CB 0.007 42.009 42.059 -0.095 0.000 0.947 63 L HN -0.830 7.300 8.230 0.012 0.106 0.453 64 F N -1.100 118.880 119.950 0.050 0.000 2.163 64 F HA -0.285 4.411 4.527 0.281 0.000 0.297 64 F C 1.268 177.136 175.800 0.113 0.000 1.094 64 F CA 2.735 60.829 58.000 0.157 0.000 1.290 64 F CB 0.028 39.134 39.000 0.177 0.000 1.017 64 F HN -0.159 8.369 8.300 0.381 0.000 0.483 65 E N -2.955 116.708 120.200 -0.895 0.000 2.333 65 E HA -0.282 3.578 4.350 -0.817 0.000 0.198 65 E C 0.976 177.382 176.600 -0.323 0.000 1.007 65 E CA 1.819 57.779 56.400 -0.733 0.000 0.845 65 E CB -0.608 28.703 29.700 -0.649 0.000 0.766 65 E HN -0.003 7.810 8.360 -0.912 0.000 0.507 66 Q N -4.141 115.499 119.800 -0.267 0.000 2.384 66 Q HA -0.047 4.172 4.340 -0.202 0.000 0.207 66 Q C 0.532 176.379 176.000 -0.255 0.000 0.904 66 Q CA 0.345 55.989 55.803 -0.265 0.000 0.933 66 Q CB 0.566 29.101 28.738 -0.338 0.000 1.077 66 Q HN -0.502 7.449 8.270 -0.270 0.156 0.522 67 Y N -0.723 119.557 120.300 -0.033 0.000 2.222 67 Y HA -0.169 4.384 4.550 0.005 0.000 0.290 67 Y C 0.544 176.448 175.900 0.006 0.000 1.123 67 Y CA 2.333 60.438 58.100 0.009 0.000 1.120 67 Y CB 1.152 39.645 38.460 0.057 0.000 1.060 67 Y HN -0.592 7.697 8.280 0.016 0.000 0.508 68 N N -6.421 112.393 118.700 0.191 0.000 2.127 68 N HA 0.011 4.798 4.740 0.078 0.000 0.229 68 N C 0.028 175.594 175.510 0.094 0.000 1.374 68 N CA -0.516 52.605 53.050 0.118 0.000 0.763 68 N CB 1.970 40.532 38.487 0.125 0.000 1.269 68 N HN -0.685 7.840 8.380 0.241 0.000 0.516 69 R N -2.218 118.305 120.500 0.039 0.000 3.627 69 R HA -0.379 3.812 4.340 -0.248 0.000 0.281 69 R C -1.360 175.101 176.300 0.268 0.000 1.140 69 R CA 1.053 57.159 56.100 0.011 0.000 0.761 69 R CB -2.046 28.236 30.300 -0.030 0.000 1.181 69 R HN -0.144 8.114 8.270 -0.021 0.000 0.472 70 L N -1.421 120.027 121.223 0.375 0.000 2.346 70 L HA 0.187 4.690 4.340 0.272 0.000 0.276 70 L C -1.450 175.637 176.870 0.361 0.000 1.006 70 L CA -0.971 54.059 54.840 0.317 0.000 0.817 70 L CB 1.963 44.131 42.059 0.181 0.000 1.272 70 L HN -0.744 7.839 8.230 0.361 -0.137 0.421 71 A N 5.635 128.559 122.820 0.174 0.000 2.340 71 A HA 0.153 4.463 4.320 -0.016 0.000 0.268 71 A C -0.932 176.698 177.584 0.077 0.000 1.100 71 A CA -0.627 51.429 52.037 0.032 0.000 0.803 71 A CB 0.547 19.495 19.000 -0.087 0.000 1.043 71 A HN -0.006 8.236 8.150 0.153 0.000 0.488 72 M N 4.936 124.598 119.600 0.103 0.000 2.113 72 M HA 0.339 4.852 4.480 0.056 0.000 0.352 72 M C -1.862 174.391 176.300 -0.077 0.000 1.170 72 M CA -2.635 52.702 55.300 0.062 0.000 1.053 72 M CB 0.992 33.710 32.600 0.195 0.000 1.601 72 M HN 0.003 8.383 8.290 0.150 0.000 0.459 73 P HA 0.146 4.481 4.420 -0.142 0.000 0.278 73 P C -1.594 175.609 177.300 -0.161 0.000 1.258 73 P CA -1.083 61.946 63.100 -0.119 0.000 0.811 73 P CB 1.005 32.660 31.700 -0.075 0.000 1.063 74 N N 1.406 120.001 118.700 -0.176 0.000 2.452 74 N HA -0.113 4.493 4.740 -0.222 0.000 0.266 74 N C 0.748 176.188 175.510 -0.115 0.000 1.175 74 N CA 0.099 53.043 53.050 -0.177 0.000 0.945 74 N CB 0.204 38.584 38.487 -0.178 0.000 1.063 74 N HN -0.224 8.269 8.380 -0.163 -0.211 0.472 75 M N 3.413 122.953 119.600 -0.101 0.000 2.476 75 M HA -0.123 4.322 4.480 -0.059 0.000 0.262 75 M C 0.216 176.478 176.300 -0.063 0.000 1.079 75 M CA -0.234 55.025 55.300 -0.067 0.000 1.104 75 M CB 0.135 32.706 32.600 -0.049 0.000 1.409 75 M HN 0.244 8.462 8.290 -0.119 0.000 0.467 76 R N -2.648 117.807 120.500 -0.075 0.000 3.146 76 R HA -0.379 3.917 4.340 -0.073 0.000 0.250 76 R C -0.734 175.536 176.300 -0.050 0.000 0.912 76 R CA 0.421 56.482 56.100 -0.065 0.000 0.633 76 R CB -3.115 27.150 30.300 -0.058 0.000 1.180 76 R HN -0.178 8.331 8.270 -0.095 -0.296 0.464 77 L N -1.384 119.809 121.223 -0.050 0.000 2.421 77 L HA 0.243 4.664 4.340 -0.031 -0.100 0.263 77 L C 0.474 177.324 176.870 -0.034 0.000 1.122 77 L CA -0.808 54.011 54.840 -0.036 0.000 0.804 77 L CB 1.110 43.151 42.059 -0.029 0.000 1.150 77 L HN -0.020 8.173 8.230 -0.062 0.000 0.457 78 G N -0.891 107.894 108.800 -0.024 0.000 2.476 78 G HA2 0.173 4.119 3.960 -0.024 0.000 0.286 78 G HA3 0.173 4.123 3.960 -0.017 0.000 0.286 78 G C -1.034 173.856 174.900 -0.016 0.000 1.177 78 G CA -1.023 44.065 45.100 -0.021 0.000 0.870 78 G HN 0.121 8.773 8.290 -0.021 -0.374 0.528 79 D N 2.116 122.507 120.400 -0.015 0.000 2.117 79 D HA -0.368 4.264 4.640 -0.013 0.000 0.197 79 D C 2.239 178.537 176.300 -0.002 0.000 0.987 79 D CA 4.308 58.302 54.000 -0.010 0.000 0.829 79 D CB -0.012 40.782 40.800 -0.010 0.000 0.961 79 D HN 0.391 8.751 8.370 -0.016 0.000 0.460 80 A N -2.167 120.652 122.820 -0.001 0.000 2.016 80 A HA -0.119 4.205 4.320 0.007 0.000 0.217 80 A C 1.741 179.330 177.584 0.007 0.000 1.162 80 A CA 2.511 54.550 52.037 0.004 0.000 0.662 80 A CB -0.712 18.289 19.000 0.002 0.000 0.812 80 A HN 0.149 8.296 8.150 -0.004 0.000 0.450 81 E N 0.059 120.261 120.200 0.003 0.000 2.072 81 E HA -0.245 4.110 4.350 0.008 0.000 0.191 81 E C 2.232 178.841 176.600 0.016 0.000 0.985 81 E CA 2.768 59.171 56.400 0.006 0.000 0.801 81 E CB -0.155 29.543 29.700 -0.003 0.000 0.750 81 E HN -0.659 7.671 8.360 -0.002 0.029 0.452 82 V N 0.626 120.547 119.914 0.012 0.000 2.295 82 V HA -0.515 3.622 4.120 0.029 0.000 0.246 82 V C 1.853 177.965 176.094 0.030 0.000 1.049 82 V CA 4.220 66.532 62.300 0.019 0.000 1.024 82 V CB -0.288 31.537 31.823 0.003 0.000 0.648 82 V HN 0.137 8.329 8.190 0.002 0.000 0.447 83 S N 0.270 115.984 115.700 0.023 0.000 2.374 83 S HA -0.470 4.017 4.470 0.029 0.000 0.227 83 S C 2.063 176.686 174.600 0.040 0.000 1.037 83 S CA 3.828 62.045 58.200 0.028 0.000 1.024 83 S CB -0.368 62.843 63.200 0.020 0.000 0.861 83 S HN 0.043 8.362 8.310 0.015 0.000 0.456 84 A N 1.647 124.491 122.820 0.041 0.000 1.902 84 A HA -0.306 4.046 4.320 0.052 0.000 0.217 84 A C 1.488 179.126 177.584 0.090 0.000 1.181 84 A CA 2.926 54.995 52.037 0.053 0.000 0.623 84 A CB -0.406 18.616 19.000 0.036 0.000 0.818 84 A HN -0.461 7.707 8.150 0.031 0.000 0.443 85 L N -1.407 119.873 121.223 0.095 0.000 2.141 85 L HA -0.233 4.237 4.340 0.217 0.000 0.209 85 L C 1.811 178.768 176.870 0.144 0.000 1.094 85 L CA 2.717 57.649 54.840 0.154 0.000 0.763 85 L CB -0.087 42.050 42.059 0.131 0.000 0.908 85 L HN -0.656 7.542 8.230 0.069 0.074 0.437 86 I N -0.916 119.706 120.570 0.086 0.000 2.226 86 I HA -0.460 3.739 4.170 0.048 0.000 0.245 86 I C 2.279 178.425 176.117 0.048 0.000 1.100 86 I CA 2.131 63.465 61.300 0.056 0.000 1.374 86 I CB -1.982 36.044 38.000 0.042 0.000 1.057 86 I HN 0.379 8.633 8.210 0.073 0.000 0.413 87 S N 0.224 115.963 115.700 0.065 0.000 2.447 87 S HA -0.246 4.244 4.470 0.032 0.000 0.233 87 S C 2.506 177.161 174.600 0.091 0.000 1.006 87 S CA 3.297 61.533 58.200 0.059 0.000 0.957 87 S CB -0.307 62.928 63.200 0.058 0.000 0.773 87 S HN -0.323 7.956 8.310 0.069 0.073 0.507 88 Y N 3.904 124.201 120.300 -0.005 0.000 2.184 88 Y HA -0.293 4.245 4.550 -0.020 0.000 0.290 88 Y C 1.239 177.108 175.900 -0.051 0.000 1.129 88 Y CA 3.378 61.465 58.100 -0.022 0.000 1.144 88 Y CB -0.315 38.141 38.460 -0.007 0.000 0.995 88 Y HN -0.141 8.168 8.280 0.224 0.105 0.513 89 L N -0.873 120.206 121.223 -0.240 0.000 2.046 89 L HA -0.452 3.552 4.340 -0.561 0.000 0.208 89 L C 1.971 178.707 176.870 -0.223 0.000 1.077 89 L CA 3.767 58.413 54.840 -0.324 0.000 0.747 89 L CB -0.638 41.330 42.059 -0.152 0.000 0.896 89 L HN 0.027 8.254 8.230 -0.005 0.000 0.432 90 E N -0.180 119.951 120.200 -0.114 0.000 2.031 90 E HA -0.384 3.923 4.350 -0.073 0.000 0.193 90 E C 2.545 179.095 176.600 -0.083 0.000 0.994 90 E CA 3.309 59.664 56.400 -0.075 0.000 0.800 90 E CB 0.010 29.693 29.700 -0.029 0.000 0.752 90 E HN 0.187 8.505 8.360 -0.070 0.000 0.447 91 E N -1.722 118.435 120.200 -0.072 0.000 2.170 91 E HA -0.240 4.088 4.350 -0.038 0.000 0.191 91 E C 2.452 179.002 176.600 -0.084 0.000 0.981 91 E CA 2.322 58.693 56.400 -0.048 0.000 0.830 91 E CB 0.183 29.885 29.700 0.003 0.000 0.775 91 E HN -0.271 7.947 8.360 -0.054 0.110 0.470 92 E N -0.102 119.987 120.200 -0.185 0.000 2.106 92 E HA -0.207 4.069 4.350 -0.123 0.000 0.192 92 E C 2.003 178.486 176.600 -0.195 0.000 0.984 92 E CA 2.869 59.129 56.400 -0.233 0.000 0.806 92 E CB -0.205 29.177 29.700 -0.530 0.000 0.750 92 E HN 0.237 8.336 8.360 -0.261 0.105 0.458 93 T N 2.547 116.980 114.554 -0.201 0.000 2.720 93 T HA -0.425 3.846 4.350 -0.131 0.000 0.268 93 T C 1.741 176.390 174.700 -0.085 0.000 1.037 93 T CA 4.417 66.437 62.100 -0.133 0.000 1.144 93 T CB -0.185 68.612 68.868 -0.119 0.000 0.864 93 T HN -0.403 7.690 8.240 -0.244 0.000 0.444 94 A N -1.234 121.543 122.820 -0.072 0.000 2.070 94 A HA -0.132 4.164 4.320 -0.040 0.000 0.220 94 A C 0.917 178.479 177.584 -0.037 0.000 1.159 94 A CA 2.365 54.374 52.037 -0.045 0.000 0.656 94 A CB -0.471 18.509 19.000 -0.034 0.000 0.800 94 A HN -0.206 7.821 8.150 -0.083 0.072 0.453 95 R N -4.740 115.734 120.500 -0.043 0.000 2.191 95 R HA 0.127 4.454 4.340 -0.022 0.000 0.196 95 R C 1.683 177.964 176.300 -0.032 0.000 0.991 95 R CA 1.479 57.561 56.100 -0.030 0.000 1.075 95 R CB 1.487 31.775 30.300 -0.020 0.000 1.040 95 R HN -0.679 7.412 8.270 -0.060 0.142 0.526 96 L N -1.633 119.561 121.223 -0.049 0.000 2.607 96 L HA 0.216 4.538 4.340 -0.031 0.000 0.228 96 L C 0.711 177.554 176.870 -0.045 0.000 1.123 96 L CA -0.620 54.192 54.840 -0.046 0.000 0.890 96 L CB -0.735 41.287 42.059 -0.062 0.000 1.103 96 L HN 0.325 8.514 8.230 -0.068 0.000 0.468 97 Q N -1.925 117.848 119.800 -0.045 0.000 2.297 97 Q HA -0.293 4.022 4.340 -0.040 0.000 0.208 97 Q C 0.671 176.656 176.000 -0.025 0.000 0.981 97 Q CA 1.587 57.368 55.803 -0.036 0.000 0.876 97 Q CB -0.444 28.273 28.738 -0.035 0.000 0.921 97 Q HN -0.738 7.446 8.270 -0.048 0.057 0.446 98 T N 0.063 114.605 114.554 -0.021 0.000 3.558 98 T HA -0.269 4.074 4.350 -0.012 0.000 0.391 98 T C -1.164 173.529 174.700 -0.012 0.000 0.766 98 T CA -0.108 61.984 62.100 -0.014 0.000 1.951 98 T CB -0.628 68.233 68.868 -0.012 0.000 1.743 98 T HN -0.038 8.141 8.240 -0.023 0.048 0.688 99 P HA 0.027 4.442 4.420 -0.009 0.000 0.258 99 P C -1.723 175.573 177.300 -0.007 0.000 1.559 99 P CA -0.333 62.761 63.100 -0.010 0.000 0.855 99 P CB -1.055 30.639 31.700 -0.011 0.000 1.594 100 V N -0.449 119.462 119.914 -0.006 0.000 3.490 100 V HA -0.017 4.100 4.120 -0.005 0.000 0.315 100 V C -0.133 175.958 176.094 -0.004 0.000 1.284 100 V CA -0.178 62.119 62.300 -0.005 0.000 1.233 100 V CB -0.620 31.201 31.823 -0.004 0.000 1.101 100 V HN -0.528 7.534 8.190 -0.007 0.124 0.425 101 T N -0.493 114.058 114.554 -0.004 0.000 5.060 101 T HA -0.339 4.009 4.350 -0.004 0.000 0.309 101 T C -0.553 174.145 174.700 -0.002 0.000 1.248 101 T CA 0.777 62.875 62.100 -0.003 0.000 2.322 101 T CB -0.974 67.893 68.868 -0.003 0.000 1.982 101 T HN 0.032 8.146 8.240 -0.005 0.123 0.955 102 N N -0.945 117.754 118.700 -0.002 0.000 2.839 102 N HA 0.075 4.814 4.740 -0.001 0.000 0.230 102 N C -1.058 174.451 175.510 -0.002 0.000 1.388 102 N CA 0.333 53.383 53.050 -0.001 0.000 0.747 102 N CB 0.838 39.325 38.487 -0.000 0.000 1.411 102 N HN -0.297 8.031 8.380 -0.003 0.050 0.556 103 R N 3.216 123.715 120.500 -0.002 0.000 2.237 103 R HA 0.073 4.411 4.340 -0.003 0.000 0.195 103 R C 0.410 176.710 176.300 -0.000 0.000 0.956 103 R CA 0.159 56.257 56.100 -0.003 0.000 1.029 103 R CB 0.131 30.428 30.300 -0.005 0.000 0.972 103 R HN 0.173 8.442 8.270 -0.002 0.000 0.493 104 G N -0.117 108.684 108.800 0.002 0.000 2.664 104 G HA2 -0.067 3.896 3.960 0.005 0.000 0.242 104 G HA3 -0.067 3.895 3.960 0.004 0.000 0.242 104 G C -0.746 174.157 174.900 0.005 0.000 1.225 104 G CA -0.516 44.586 45.100 0.004 0.000 0.849 104 G HN -0.077 8.214 8.290 0.001 0.000 0.581 105 I N 1.782 122.356 120.570 0.007 0.000 2.389 105 I HA 0.216 4.391 4.170 0.007 0.000 0.288 105 I C -1.610 174.512 176.117 0.008 0.000 0.999 105 I CA -2.208 59.097 61.300 0.008 0.000 1.129 105 I CB 2.189 40.196 38.000 0.010 0.000 1.288 105 I HN 0.352 8.566 8.210 0.007 0.000 0.444 106 P HA 0.000 4.424 4.420 0.006 0.000 0.216 106 P CA 0.000 63.104 63.100 0.007 0.000 0.800 106 P CB 0.000 31.703 31.700 0.006 0.000 0.726