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 2d1u_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQVNIAPGSL DKALNQYAAH SGFTLSVDAS LTRGKQSNGL HGDYDVESGL DATA SEQUENCE QQLLDGSGLQ VKPLGNNSWT LEPAPAPKED ALTVVGDWLG DARENDLEHH DATA SEQUENCE HHHH 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 A HA 0.000 4.308 4.320 -0.019 0.000 0.244 1 A C 0.000 177.536 177.584 -0.081 0.000 1.274 1 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 1 A CB 0.000 19.058 19.000 0.097 0.000 0.831 2 Q N 5.394 125.132 119.800 -0.104 0.000 2.247 2 Q HA -0.195 4.182 4.340 -0.175 -0.142 0.288 2 Q C -1.029 174.890 176.000 -0.134 0.000 1.079 2 Q CA 0.495 56.217 55.803 -0.134 0.000 0.932 2 Q CB -0.161 28.506 28.738 -0.119 0.000 1.133 2 Q HN 0.275 8.495 8.270 -0.083 0.000 0.377 3 V N 8.344 128.179 119.914 -0.132 0.000 2.482 3 V HA 0.169 4.196 4.120 -0.154 0.000 0.295 3 V C -2.002 174.085 176.094 -0.012 0.000 1.026 3 V CA -0.706 61.506 62.300 -0.148 0.000 0.856 3 V CB 2.461 34.072 31.823 -0.352 0.000 1.001 3 V HN 0.770 8.781 8.190 -0.103 0.117 0.424 4 N N 6.066 124.781 118.700 0.024 0.000 2.479 4 N HA 0.349 5.483 4.740 0.273 -0.231 0.261 4 N C -0.952 174.633 175.510 0.124 0.000 0.979 4 N CA -0.780 52.367 53.050 0.161 0.000 0.930 4 N CB 1.559 40.148 38.487 0.170 0.000 1.172 4 N HN 0.071 8.446 8.380 -0.008 0.000 0.499 5 I N 2.574 123.216 120.570 0.120 0.000 2.509 5 I HA 0.177 4.388 4.170 0.069 0.000 0.293 5 I C -1.031 175.109 176.117 0.039 0.000 1.020 5 I CA -1.030 60.316 61.300 0.076 0.000 1.088 5 I CB 4.039 42.091 38.000 0.086 0.000 1.267 5 I HN 0.446 8.631 8.210 0.147 0.113 0.430 6 A N 7.395 130.229 122.820 0.024 0.000 2.328 6 A HA 0.374 4.675 4.320 -0.032 0.000 0.284 6 A C -1.440 176.143 177.584 -0.001 0.000 1.160 6 A CA -2.302 49.732 52.037 -0.005 0.000 0.818 6 A CB -1.075 17.922 19.000 -0.006 0.000 1.087 6 A HN 0.283 8.453 8.150 0.034 0.000 0.504 7 P HA -0.090 4.331 4.420 0.002 0.000 0.306 7 P C 0.261 177.558 177.300 -0.004 0.000 1.301 7 P CA -0.276 62.819 63.100 -0.008 0.000 0.744 7 P CB 0.601 32.289 31.700 -0.019 0.000 1.400 8 G N -2.851 105.948 108.800 -0.002 0.000 2.163 8 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.213 8 G HA3 -0.321 3.637 3.960 -0.004 0.000 0.213 8 G C -0.953 173.950 174.900 0.006 0.000 0.991 8 G CA -0.170 44.929 45.100 -0.001 0.000 0.653 8 G HN 0.235 8.524 8.290 -0.001 0.000 0.518 9 S N -1.345 114.361 115.700 0.011 0.000 2.551 9 S HA 0.047 4.525 4.470 0.014 0.000 0.325 9 S C -1.553 173.062 174.600 0.026 0.000 0.963 9 S CA 0.269 58.479 58.200 0.017 0.000 0.876 9 S CB 0.832 64.041 63.200 0.016 0.000 1.132 9 S HN -0.628 7.643 8.310 0.011 0.046 0.458 10 L N 6.392 127.631 121.223 0.026 0.000 2.027 10 L HA -0.312 4.051 4.340 0.037 0.000 0.206 10 L C 0.255 177.156 176.870 0.052 0.000 1.074 10 L CA 3.784 58.646 54.840 0.036 0.000 0.745 10 L CB 0.243 42.320 42.059 0.030 0.000 0.898 10 L HN 0.040 8.283 8.230 0.021 0.000 0.433 11 D N -1.977 118.446 120.400 0.040 0.000 2.123 11 D HA -0.386 4.280 4.640 0.044 0.000 0.196 11 D C 1.733 178.059 176.300 0.042 0.000 0.992 11 D CA 3.255 57.278 54.000 0.038 0.000 0.833 11 D CB -0.690 40.123 40.800 0.022 0.000 0.954 11 D HN 0.493 8.881 8.370 0.030 0.000 0.455 12 K N -0.720 119.704 120.400 0.039 0.000 1.984 12 K HA -0.266 4.072 4.320 0.029 0.000 0.209 12 K C 2.082 178.723 176.600 0.069 0.000 1.046 12 K CA 3.367 59.678 56.287 0.040 0.000 0.934 12 K CB -0.211 32.307 32.500 0.030 0.000 0.717 12 K HN -0.448 7.816 8.250 0.033 0.006 0.438 13 A N -1.061 121.808 122.820 0.083 0.000 2.032 13 A HA -0.280 4.110 4.320 0.118 0.000 0.221 13 A C 2.099 179.832 177.584 0.249 0.000 1.165 13 A CA 2.941 55.054 52.037 0.126 0.000 0.645 13 A CB -0.670 18.381 19.000 0.085 0.000 0.807 13 A HN -0.021 8.166 8.150 0.062 0.000 0.453 14 L N -0.591 120.766 121.223 0.224 0.000 2.023 14 L HA -0.293 4.478 4.340 0.718 0.000 0.205 14 L C 0.890 177.793 176.870 0.056 0.000 1.073 14 L CA 3.235 58.269 54.840 0.323 0.000 0.745 14 L CB -0.291 41.880 42.059 0.187 0.000 0.900 14 L HN -0.377 7.797 8.230 0.142 0.141 0.435 15 N N -1.422 117.277 118.700 -0.002 0.000 2.223 15 N HA -0.435 4.204 4.740 -0.169 0.000 0.185 15 N C 2.073 177.551 175.510 -0.054 0.000 1.016 15 N CA 2.973 55.975 53.050 -0.080 0.000 0.863 15 N CB -0.208 38.254 38.487 -0.040 0.000 0.983 15 N HN -0.523 7.878 8.380 0.035 0.000 0.429 16 Q N -0.089 119.738 119.800 0.045 0.000 1.993 16 Q HA -0.381 3.996 4.340 0.061 0.000 0.202 16 Q C 2.448 178.540 176.000 0.154 0.000 0.984 16 Q CA 3.420 59.279 55.803 0.093 0.000 0.837 16 Q CB -0.062 28.749 28.738 0.122 0.000 0.902 16 Q HN 0.145 8.441 8.270 0.078 0.021 0.423 17 Y N -1.769 118.621 120.300 0.151 0.000 2.263 17 Y HA -0.302 4.510 4.550 0.436 0.000 0.292 17 Y C 1.440 177.501 175.900 0.268 0.000 1.130 17 Y CA 1.933 60.217 58.100 0.306 0.000 1.179 17 Y CB -0.743 37.868 38.460 0.251 0.000 0.998 17 Y HN -0.586 7.931 8.280 0.395 0.000 0.532 18 A N -0.831 121.406 122.820 -0.971 0.000 1.972 18 A HA -0.425 3.349 4.320 -0.910 0.000 0.219 18 A C 1.599 178.981 177.584 -0.336 0.000 1.169 18 A CA 2.858 54.383 52.037 -0.855 0.000 0.635 18 A CB -1.297 17.206 19.000 -0.829 0.000 0.810 18 A HN 0.582 8.079 8.150 -0.915 0.104 0.446 19 A N -2.995 119.719 122.820 -0.176 0.000 2.016 19 A HA -0.226 4.035 4.320 -0.098 0.000 0.217 19 A C 1.027 178.613 177.584 0.003 0.000 1.162 19 A CA 2.212 54.207 52.037 -0.070 0.000 0.662 19 A CB -0.363 18.620 19.000 -0.028 0.000 0.812 19 A HN -0.278 7.755 8.150 -0.159 0.021 0.450 20 H N -2.588 116.484 119.070 0.003 0.000 2.470 20 H HA -0.051 4.525 4.556 0.033 0.000 0.289 20 H C 1.386 176.753 175.328 0.064 0.000 1.033 20 H CA 2.125 58.200 56.048 0.045 0.000 1.331 20 H CB 0.232 30.042 29.762 0.079 0.000 1.414 20 H HN -0.518 7.725 8.280 0.155 0.130 0.545 21 S N -1.286 114.061 115.700 -0.587 0.000 2.341 21 S HA -0.032 4.050 4.470 -0.646 0.000 0.216 21 S C 1.161 175.703 174.600 -0.098 0.000 1.034 21 S CA 1.284 59.220 58.200 -0.441 0.000 0.964 21 S CB 1.577 64.689 63.200 -0.148 0.000 0.882 21 S HN -0.248 7.828 8.310 -0.346 0.026 0.469 22 G N 0.971 109.773 108.800 0.004 0.000 2.135 22 G HA2 -0.179 3.771 3.960 -0.017 0.000 0.183 22 G HA3 -0.179 3.792 3.960 0.017 0.000 0.183 22 G C -1.073 173.898 174.900 0.118 0.000 1.004 22 G CA 0.180 45.296 45.100 0.027 0.000 0.677 22 G HN -0.197 8.084 8.290 -0.014 0.000 0.512 23 F N -1.700 118.190 119.950 -0.101 0.000 2.639 23 F HA 0.595 5.128 4.527 0.010 0.000 0.339 23 F C -1.588 174.198 175.800 -0.023 0.000 1.071 23 F CA -2.918 55.066 58.000 -0.027 0.000 0.994 23 F CB 1.922 40.918 39.000 -0.008 0.000 1.341 23 F HN -0.862 7.627 8.300 0.315 0.000 0.498 24 T N 2.051 116.452 114.554 -0.255 0.000 2.902 24 T HA 0.221 4.296 4.350 -0.459 0.000 0.283 24 T C -2.050 172.421 174.700 -0.383 0.000 1.009 24 T CA -0.039 61.853 62.100 -0.346 0.000 1.051 24 T CB 1.716 70.539 68.868 -0.075 0.000 0.999 24 T HN 0.187 8.528 8.240 0.167 0.000 0.474 25 L N 4.278 125.298 121.223 -0.338 0.000 2.436 25 L HA 0.630 5.256 4.340 0.122 -0.213 0.268 25 L C -1.355 175.509 176.870 -0.011 0.000 0.974 25 L CA -0.469 54.316 54.840 -0.092 0.000 0.826 25 L CB 3.708 45.688 42.059 -0.132 0.000 1.291 25 L HN 0.289 8.321 8.230 -0.330 0.000 0.406 26 S N 7.568 123.309 115.700 0.068 0.000 2.601 26 S HA 0.368 4.851 4.470 0.020 0.000 0.312 26 S C -2.596 172.044 174.600 0.066 0.000 1.107 26 S CA -0.433 57.796 58.200 0.048 0.000 1.129 26 S CB 0.737 63.962 63.200 0.042 0.000 0.982 26 S HN 0.670 9.059 8.310 0.132 0.000 0.469 27 V N 4.275 124.222 119.914 0.055 0.000 2.709 27 V HA 0.288 4.446 4.120 0.063 0.000 0.308 27 V C -1.570 174.548 176.094 0.040 0.000 1.062 27 V CA -2.363 59.972 62.300 0.059 0.000 0.901 27 V CB 3.555 35.423 31.823 0.076 0.000 1.003 27 V HN 0.019 8.232 8.190 0.039 0.000 0.425 28 D N 8.684 129.105 120.400 0.035 0.000 2.376 28 D HA -0.129 4.524 4.640 0.022 0.000 0.278 28 D C -0.107 176.208 176.300 0.025 0.000 1.384 28 D CA 1.361 55.377 54.000 0.026 0.000 1.033 28 D CB -0.268 40.546 40.800 0.023 0.000 1.102 28 D HN 0.384 8.778 8.370 0.039 0.000 0.530 29 A N 6.418 129.251 122.820 0.021 0.000 2.209 29 A HA -0.120 4.215 4.320 0.024 0.000 0.212 29 A C 0.892 178.486 177.584 0.016 0.000 1.158 29 A CA 1.732 53.780 52.037 0.019 0.000 0.742 29 A CB -0.193 18.816 19.000 0.015 0.000 0.790 29 A HN 0.249 8.410 8.150 0.018 0.000 0.472 30 S N -1.058 114.650 115.700 0.014 0.000 2.365 30 S HA -0.289 4.187 4.470 0.010 0.000 0.225 30 S C 1.195 175.803 174.600 0.012 0.000 1.039 30 S CA 3.317 61.524 58.200 0.012 0.000 1.033 30 S CB -0.436 62.770 63.200 0.011 0.000 0.887 30 S HN 0.058 8.303 8.310 0.015 0.074 0.447 31 L N -4.083 117.149 121.223 0.014 0.000 2.209 31 L HA -0.018 4.329 4.340 0.012 0.000 0.207 31 L C 1.636 178.514 176.870 0.015 0.000 1.094 31 L CA 1.621 56.469 54.840 0.014 0.000 0.790 31 L CB -0.029 42.039 42.059 0.014 0.000 0.932 31 L HN -0.805 7.434 8.230 0.016 0.000 0.447 32 T N 1.220 115.785 114.554 0.018 0.000 2.684 32 T HA -0.409 3.953 4.350 0.020 0.000 0.267 32 T C 0.575 175.285 174.700 0.016 0.000 1.036 32 T CA 3.747 65.859 62.100 0.020 0.000 1.148 32 T CB 0.124 69.007 68.868 0.025 0.000 0.863 32 T HN -0.719 7.456 8.240 0.019 0.076 0.436 33 R N 1.852 122.361 120.500 0.014 0.000 2.543 33 R HA -0.376 3.971 4.340 0.012 0.000 0.348 33 R C 0.564 176.871 176.300 0.010 0.000 0.981 33 R CA 1.028 57.135 56.100 0.012 0.000 1.019 33 R CB -2.128 28.177 30.300 0.010 0.000 0.944 33 R HN -0.139 8.140 8.270 0.014 0.000 0.425 34 G N 2.614 111.420 108.800 0.010 0.000 2.738 34 G HA2 -0.204 3.761 3.960 0.008 0.000 0.195 34 G HA3 -0.204 3.762 3.960 0.009 0.000 0.195 34 G C -1.272 173.634 174.900 0.010 0.000 1.001 34 G CA -0.336 44.769 45.100 0.009 0.000 0.759 34 G HN -0.281 8.016 8.290 0.011 0.000 0.494 35 K N -0.002 120.405 120.400 0.011 0.000 2.346 35 K HA 0.480 4.806 4.320 0.010 0.000 0.238 35 K C -1.972 174.635 176.600 0.012 0.000 1.039 35 K CA -1.501 54.792 56.287 0.011 0.000 0.861 35 K CB 2.332 34.838 32.500 0.011 0.000 1.278 35 K HN 0.133 8.390 8.250 0.012 0.000 0.460 36 Q N -1.402 118.404 119.800 0.011 0.000 2.572 36 Q HA 0.264 4.715 4.340 0.014 -0.102 0.284 36 Q C -1.440 174.565 176.000 0.008 0.000 1.091 36 Q CA -1.048 54.761 55.803 0.010 0.000 0.840 36 Q CB 1.996 30.738 28.738 0.008 0.000 1.433 36 Q HN 0.153 8.428 8.270 0.009 0.000 0.471 37 S N -1.122 114.582 115.700 0.006 0.000 2.618 37 S HA 0.072 4.539 4.470 -0.006 0.000 0.277 37 S C -1.443 173.151 174.600 -0.009 0.000 1.138 37 S CA -1.061 57.138 58.200 -0.002 0.000 0.844 37 S CB 2.454 65.655 63.200 0.002 0.000 1.127 37 S HN 0.085 8.400 8.310 0.009 0.000 0.474 38 N N 3.437 122.123 118.700 -0.023 0.000 2.458 38 N HA 0.131 4.856 4.740 -0.025 0.000 0.270 38 N C -0.170 175.320 175.510 -0.033 0.000 1.102 38 N CA 0.121 53.153 53.050 -0.030 0.000 0.967 38 N CB 0.542 39.005 38.487 -0.039 0.000 1.078 38 N HN -0.285 8.078 8.380 -0.028 0.000 0.471 39 G N 1.574 110.358 108.800 -0.025 0.000 2.631 39 G HA2 -0.195 3.770 3.960 0.007 0.000 0.271 39 G HA3 -0.195 3.987 3.960 -0.009 -0.227 0.271 39 G C -1.083 173.813 174.900 -0.007 0.000 1.302 39 G CA -0.291 44.803 45.100 -0.009 0.000 1.002 39 G HN 0.166 8.438 8.290 -0.030 0.000 0.519 40 L N -2.093 119.152 121.223 0.037 0.000 2.334 40 L HA 0.324 4.678 4.340 0.024 0.000 0.270 40 L C -1.495 175.510 176.870 0.225 0.000 1.018 40 L CA -1.250 53.636 54.840 0.077 0.000 0.811 40 L CB 3.971 46.069 42.059 0.065 0.000 1.271 40 L HN -0.362 7.901 8.230 0.054 0.000 0.443 41 H N 3.125 122.262 119.070 0.112 0.000 3.289 41 H HA 0.119 4.796 4.556 0.068 -0.081 0.330 41 H C -1.335 174.115 175.328 0.204 0.000 1.187 41 H CA -0.443 55.673 56.048 0.114 0.000 1.601 41 H CB 0.978 30.782 29.762 0.069 0.000 1.997 41 H HN 0.161 8.621 8.280 0.300 0.000 0.489 42 G N 5.082 113.889 108.800 0.011 0.000 2.347 42 G HA2 -0.226 3.738 3.960 -0.241 0.000 0.341 42 G HA3 -0.226 3.620 3.960 -0.190 0.000 0.341 42 G C -2.554 172.115 174.900 -0.384 0.000 1.287 42 G CA -0.134 44.849 45.100 -0.196 0.000 0.984 42 G HN -0.411 7.848 8.290 -0.051 0.000 0.526 43 D N 0.235 120.272 120.400 -0.604 0.000 2.374 43 D HA -0.069 4.562 4.640 -0.282 -0.160 0.240 43 D C -1.318 174.557 176.300 -0.708 0.000 1.229 43 D CA -0.154 53.558 54.000 -0.480 0.000 0.895 43 D CB -0.908 39.702 40.800 -0.317 0.000 1.046 43 D HN 0.128 8.151 8.370 -0.578 0.000 0.498 44 Y N 3.427 123.707 120.300 -0.034 0.000 2.433 44 Y HA 0.084 4.626 4.550 -0.013 0.000 0.337 44 Y C -0.531 175.397 175.900 0.046 0.000 1.026 44 Y CA -0.828 57.265 58.100 -0.011 0.000 1.037 44 Y CB 3.665 42.112 38.460 -0.023 0.000 1.245 44 Y HN -0.108 8.126 8.280 -0.076 0.000 0.443 45 D N 2.862 123.373 120.400 0.185 0.000 2.346 45 D HA -0.095 4.648 4.640 0.171 0.000 0.249 45 D C 0.952 177.334 176.300 0.137 0.000 1.308 45 D CA 0.482 54.561 54.000 0.133 0.000 0.987 45 D CB 1.122 41.940 40.800 0.030 0.000 1.114 45 D HN 0.166 8.635 8.370 0.166 0.000 0.529 46 V N 0.512 120.409 119.914 -0.028 0.000 2.287 46 V HA -0.389 3.730 4.120 -0.002 0.000 0.248 46 V C 2.033 177.980 176.094 -0.246 0.000 1.053 46 V CA 3.968 66.167 62.300 -0.169 0.000 1.027 46 V CB 0.446 31.988 31.823 -0.468 0.000 0.646 46 V HN 0.312 8.458 8.190 -0.073 0.000 0.447 47 E N -1.017 118.984 120.200 -0.332 0.000 2.028 47 E HA -0.187 3.877 4.350 -0.478 0.000 0.190 47 E C 2.306 178.794 176.600 -0.188 0.000 0.984 47 E CA 3.485 59.673 56.400 -0.354 0.000 0.800 47 E CB -0.402 29.085 29.700 -0.353 0.000 0.758 47 E HN 0.271 8.452 8.360 -0.298 0.000 0.448 48 S N -0.854 114.792 115.700 -0.089 0.000 2.359 48 S HA -0.298 4.129 4.470 -0.071 0.000 0.223 48 S C 2.012 176.543 174.600 -0.115 0.000 1.039 48 S CA 3.940 62.117 58.200 -0.039 0.000 1.042 48 S CB -0.406 62.866 63.200 0.120 0.000 0.915 48 S HN 0.021 8.288 8.310 -0.072 0.000 0.439 49 G N -0.678 108.118 108.800 -0.006 0.000 2.408 49 G HA2 -0.203 3.643 3.960 -0.190 0.000 0.217 49 G HA3 -0.203 3.871 3.960 0.122 -0.041 0.217 49 G C 0.822 175.588 174.900 -0.224 0.000 1.150 49 G CA 1.741 46.809 45.100 -0.053 0.000 0.776 49 G HN 0.207 8.433 8.290 0.090 0.118 0.542 50 L N 1.716 122.773 121.223 -0.277 0.000 2.017 50 L HA -0.316 3.402 4.340 -1.036 0.000 0.208 50 L C 1.518 178.172 176.870 -0.360 0.000 1.073 50 L CA 2.591 57.109 54.840 -0.538 0.000 0.745 50 L CB -0.436 41.405 42.059 -0.363 0.000 0.894 50 L HN -0.582 7.455 8.230 -0.164 0.095 0.432 51 Q N -3.054 116.600 119.800 -0.244 0.000 2.291 51 Q HA -0.334 3.917 4.340 -0.149 0.000 0.205 51 Q C 2.578 178.458 176.000 -0.199 0.000 0.970 51 Q CA 2.847 58.541 55.803 -0.181 0.000 0.876 51 Q CB -0.571 28.084 28.738 -0.138 0.000 0.935 51 Q HN 0.045 8.179 8.270 -0.228 0.000 0.455 52 Q N -2.059 117.582 119.800 -0.265 0.000 2.245 52 Q HA -0.139 4.053 4.340 -0.247 0.000 0.201 52 Q C 1.946 177.819 176.000 -0.210 0.000 0.955 52 Q CA 1.585 57.218 55.803 -0.284 0.000 0.870 52 Q CB -0.153 28.302 28.738 -0.471 0.000 0.945 52 Q HN -0.590 7.358 8.270 -0.291 0.147 0.461 53 L N -1.838 119.249 121.223 -0.226 0.000 2.007 53 L HA -0.028 4.458 4.340 -0.129 -0.224 0.205 53 L C 1.745 178.541 176.870 -0.123 0.000 1.073 53 L CA 1.912 56.647 54.840 -0.176 0.000 0.744 53 L CB 0.650 42.554 42.059 -0.258 0.000 0.898 53 L HN -0.517 7.401 8.230 -0.284 0.142 0.435 54 L N -5.614 115.531 121.223 -0.131 0.000 2.552 54 L HA 0.055 4.363 4.340 -0.053 0.000 0.227 54 L C -0.305 176.526 176.870 -0.066 0.000 1.146 54 L CA -0.440 54.355 54.840 -0.075 0.000 0.858 54 L CB -1.488 40.536 42.059 -0.058 0.000 0.969 54 L HN -0.906 7.216 8.230 -0.180 0.000 0.451 55 D N -0.071 120.276 120.400 -0.088 0.000 2.570 55 D HA -0.269 4.331 4.640 -0.066 0.000 0.243 55 D C 0.597 176.867 176.300 -0.051 0.000 1.171 55 D CA 2.025 55.980 54.000 -0.075 0.000 0.879 55 D CB 0.273 41.013 40.800 -0.099 0.000 1.143 55 D HN -0.797 7.397 8.370 -0.117 0.106 0.511 56 G N 4.340 113.118 108.800 -0.036 0.000 3.465 56 G HA2 -0.145 3.801 3.960 -0.023 0.000 0.219 56 G HA3 -0.145 3.801 3.960 -0.023 0.000 0.219 56 G C -0.267 174.623 174.900 -0.016 0.000 0.984 56 G CA 0.332 45.418 45.100 -0.024 0.000 0.864 56 G HN 0.192 8.461 8.290 -0.036 0.000 0.485 57 S N 1.853 117.544 115.700 -0.015 0.000 2.575 57 S HA 0.096 4.562 4.470 -0.006 0.000 0.230 57 S C 0.705 175.301 174.600 -0.006 0.000 1.062 57 S CA 0.243 58.438 58.200 -0.008 0.000 0.913 57 S CB 2.197 65.394 63.200 -0.003 0.000 0.837 57 S HN -0.582 7.716 8.310 -0.020 0.000 0.487 58 G N 3.964 112.757 108.800 -0.010 0.000 3.115 58 G HA2 -0.293 3.659 3.960 -0.013 0.000 0.291 58 G HA3 -0.293 3.663 3.960 -0.006 0.000 0.291 58 G C -2.083 172.818 174.900 0.002 0.000 1.012 58 G CA 0.193 45.288 45.100 -0.007 0.000 0.929 58 G HN -0.056 8.224 8.290 -0.016 0.000 0.413 59 L N 1.130 122.357 121.223 0.006 0.000 2.257 59 L HA 0.210 4.561 4.340 0.019 0.000 0.257 59 L C -1.279 175.609 176.870 0.030 0.000 1.033 59 L CA -1.558 53.293 54.840 0.019 0.000 0.835 59 L CB 3.910 45.984 42.059 0.024 0.000 1.398 59 L HN -0.367 7.862 8.230 -0.001 0.000 0.429 60 Q N -0.488 119.338 119.800 0.044 0.000 2.274 60 Q HA 0.299 4.674 4.340 0.058 0.000 0.260 60 Q C -1.877 174.181 176.000 0.097 0.000 0.974 60 Q CA -1.234 54.605 55.803 0.061 0.000 0.876 60 Q CB 2.188 30.956 28.738 0.051 0.000 1.297 60 Q HN 0.078 8.373 8.270 0.042 0.000 0.446 61 V N 3.301 123.299 119.914 0.141 0.000 2.444 61 V HA 0.782 5.276 4.120 0.219 -0.242 0.294 61 V C -0.316 175.955 176.094 0.294 0.000 1.022 61 V CA -1.348 61.098 62.300 0.243 0.000 0.850 61 V CB 1.935 33.929 31.823 0.285 0.000 0.992 61 V HN 0.331 8.598 8.190 0.129 0.000 0.426 62 K N 6.288 126.809 120.400 0.202 0.000 2.422 62 K HA 0.627 4.922 4.320 -0.042 0.000 0.251 62 K C -2.648 173.846 176.600 -0.177 0.000 0.933 62 K CA -3.545 52.741 56.287 -0.001 0.000 0.798 62 K CB 1.529 34.015 32.500 -0.023 0.000 1.238 62 K HN 0.120 8.487 8.250 0.195 0.000 0.428 63 P HA 0.397 4.528 4.420 -0.803 -0.193 0.272 63 P C -0.978 176.130 177.300 -0.320 0.000 1.240 63 P CA -0.264 62.391 63.100 -0.743 0.000 0.791 63 P CB 0.994 32.061 31.700 -1.055 0.000 0.978 64 L N -1.194 119.897 121.223 -0.221 0.000 2.675 64 L HA 0.294 4.571 4.340 -0.105 0.000 0.178 64 L C 1.032 177.844 176.870 -0.097 0.000 1.135 64 L CA 0.572 55.345 54.840 -0.112 0.000 0.855 64 L CB 0.323 42.353 42.059 -0.048 0.000 1.235 64 L HN 0.767 8.853 8.230 -0.241 0.000 0.499 65 G N -1.247 107.507 108.800 -0.076 0.000 3.110 65 G HA2 0.084 4.012 3.960 -0.053 0.000 0.207 65 G HA3 0.084 4.027 3.960 -0.028 0.000 0.207 65 G C -0.130 174.741 174.900 -0.049 0.000 1.841 65 G CA 0.098 45.167 45.100 -0.051 0.000 0.751 65 G HN -0.320 7.930 8.290 -0.066 0.000 0.771 66 N N -0.308 118.386 118.700 -0.011 0.000 2.009 66 N HA -0.163 4.578 4.740 0.002 0.000 0.195 66 N C 0.554 176.084 175.510 0.033 0.000 1.076 66 N CA 1.780 54.838 53.050 0.013 0.000 0.863 66 N CB 0.315 38.823 38.487 0.035 0.000 1.062 66 N HN -0.260 8.120 8.380 -0.001 0.000 0.425 67 N N -3.280 115.485 118.700 0.108 0.000 2.377 67 N HA 0.044 4.905 4.740 0.202 0.000 0.259 67 N C -2.241 173.530 175.510 0.435 0.000 1.332 67 N CA -0.422 52.783 53.050 0.259 0.000 0.877 67 N CB 0.393 39.066 38.487 0.310 0.000 1.299 67 N HN -0.012 8.431 8.380 0.105 0.000 0.501 68 S N 0.459 116.287 115.700 0.213 0.000 2.452 68 S HA 0.321 5.284 4.470 0.426 -0.237 0.284 68 S C -1.082 173.654 174.600 0.228 0.000 1.171 68 S CA -0.306 58.059 58.200 0.275 0.000 1.064 68 S CB 0.383 63.648 63.200 0.108 0.000 0.967 68 S HN -0.477 7.877 8.310 0.074 0.000 0.484 69 W N 5.580 127.026 121.300 0.244 0.000 2.647 69 W HA 0.374 5.254 4.660 0.142 -0.134 0.353 69 W C -0.794 175.822 176.519 0.163 0.000 1.080 69 W CA -1.483 55.992 57.345 0.217 0.000 1.208 69 W CB 3.332 32.974 29.460 0.304 0.000 1.396 69 W HN 0.716 9.409 8.180 0.856 0.000 0.573 70 T N -0.094 114.660 114.554 0.333 0.000 2.903 70 T HA 0.377 4.954 4.350 0.210 -0.101 0.299 70 T C -2.154 172.662 174.700 0.193 0.000 1.093 70 T CA -1.760 60.466 62.100 0.210 0.000 1.002 70 T CB 2.244 71.182 68.868 0.117 0.000 1.127 70 T HN 0.298 8.731 8.240 0.321 0.000 0.488 71 L N 4.183 125.493 121.223 0.145 0.000 2.287 71 L HA 0.659 5.261 4.340 0.125 -0.186 0.287 71 L C -1.113 175.803 176.870 0.077 0.000 1.022 71 L CA -1.316 53.593 54.840 0.114 0.000 0.814 71 L CB 0.809 42.929 42.059 0.102 0.000 1.217 71 L HN 0.425 8.733 8.230 0.131 0.000 0.420 72 E N 4.385 124.624 120.200 0.065 0.000 2.299 72 E HA 0.493 4.868 4.350 0.042 0.000 0.265 72 E C -2.760 173.862 176.600 0.037 0.000 0.911 72 E CA -3.041 53.386 56.400 0.046 0.000 0.789 72 E CB 2.968 32.692 29.700 0.041 0.000 1.246 72 E HN 0.293 8.697 8.360 0.073 0.000 0.427 73 P HA -0.021 4.412 4.420 0.021 0.000 0.271 73 P C -1.513 175.798 177.300 0.019 0.000 1.233 73 P CA 0.171 63.284 63.100 0.021 0.000 0.764 73 P CB 0.315 32.026 31.700 0.017 0.000 0.825 74 A N 6.537 129.368 122.820 0.018 0.000 2.322 74 A HA 0.341 4.671 4.320 0.016 0.000 0.327 74 A C -2.286 175.305 177.584 0.011 0.000 1.134 74 A CA -2.755 49.292 52.037 0.016 0.000 0.831 74 A CB 0.366 19.376 19.000 0.018 0.000 1.288 74 A HN -0.126 8.034 8.150 0.017 0.000 0.472 75 P HA 0.044 4.468 4.420 0.007 0.000 0.271 75 P C -1.855 175.449 177.300 0.006 0.000 1.216 75 P CA 0.240 63.344 63.100 0.007 0.000 0.771 75 P CB 0.424 32.129 31.700 0.007 0.000 0.864 76 A N 2.982 125.805 122.820 0.005 0.000 2.566 76 A HA 0.377 4.699 4.320 0.003 0.000 0.292 76 A C -2.210 175.375 177.584 0.002 0.000 1.112 76 A CA -1.560 50.478 52.037 0.003 0.000 0.707 76 A CB 0.985 19.986 19.000 0.002 0.000 1.302 76 A HN -0.063 8.090 8.150 0.004 0.000 0.409 77 P HA 0.107 4.528 4.420 0.001 0.000 0.273 77 P C -1.332 175.968 177.300 0.000 0.000 1.250 77 P CA -0.957 62.144 63.100 0.001 0.000 0.793 77 P CB 0.790 32.490 31.700 0.000 0.000 1.011 78 K N 1.162 121.562 120.400 0.000 0.000 2.320 78 K HA -0.204 4.116 4.320 0.000 0.000 0.273 78 K C -0.045 176.554 176.600 -0.001 0.000 1.146 78 K CA 0.274 56.561 56.287 -0.000 0.000 1.144 78 K CB -0.637 31.863 32.500 -0.001 0.000 0.878 78 K HN 0.088 8.338 8.250 0.000 0.000 0.458 79 E N 4.674 124.873 120.200 -0.001 0.000 2.458 79 E HA -0.174 4.175 4.350 -0.002 0.000 0.264 79 E C -0.930 175.669 176.600 -0.002 0.000 1.097 79 E CA 0.781 57.180 56.400 -0.002 0.000 0.973 79 E CB 0.884 30.583 29.700 -0.001 0.000 0.963 79 E HN 0.148 8.508 8.360 -0.000 0.000 0.451 80 D N -1.014 119.385 120.400 -0.003 0.000 2.732 80 D HA 0.149 4.786 4.640 -0.004 0.000 0.292 80 D C -1.316 174.981 176.300 -0.005 0.000 1.135 80 D CA -0.512 53.486 54.000 -0.004 0.000 1.071 80 D CB 2.077 42.874 40.800 -0.004 0.000 1.457 80 D HN -0.078 8.290 8.370 -0.003 0.000 0.547 81 A N 0.591 123.408 122.820 -0.006 0.000 2.318 81 A HA 0.355 4.671 4.320 -0.006 0.000 0.324 81 A C -0.324 177.255 177.584 -0.008 0.000 1.170 81 A CA -0.513 51.520 52.037 -0.007 0.000 0.810 81 A CB 1.084 20.079 19.000 -0.008 0.000 1.198 81 A HN 0.134 8.281 8.150 -0.006 0.000 0.484 82 L N 1.864 123.081 121.223 -0.009 0.000 2.439 82 L HA 0.198 4.532 4.340 -0.010 0.000 0.261 82 L C 1.060 177.921 176.870 -0.014 0.000 1.153 82 L CA -0.417 54.417 54.840 -0.010 0.000 0.808 82 L CB 0.217 42.271 42.059 -0.009 0.000 1.126 82 L HN 0.211 8.436 8.230 -0.008 0.000 0.460 83 T N 1.225 115.769 114.554 -0.016 0.000 2.856 83 T HA -0.172 4.165 4.350 -0.021 0.000 0.329 83 T C 0.116 174.798 174.700 -0.029 0.000 1.094 83 T CA 0.231 62.318 62.100 -0.022 0.000 1.112 83 T CB 0.641 69.495 68.868 -0.023 0.000 1.009 83 T HN -0.082 8.150 8.240 -0.014 0.000 0.550 84 V N 5.546 125.438 119.914 -0.036 0.000 2.530 84 V HA -0.070 4.025 4.120 -0.042 0.000 0.282 84 V C 0.117 176.170 176.094 -0.069 0.000 1.048 84 V CA -0.051 62.221 62.300 -0.048 0.000 0.997 84 V CB 0.437 32.232 31.823 -0.048 0.000 0.987 84 V HN -0.010 8.160 8.190 -0.034 0.000 0.477 85 V N 8.013 127.877 119.914 -0.084 0.000 2.763 85 V HA -0.129 3.924 4.120 -0.112 0.000 0.306 85 V C 0.918 176.901 176.094 -0.186 0.000 1.059 85 V CA 1.445 63.667 62.300 -0.131 0.000 1.138 85 V CB 0.338 32.073 31.823 -0.146 0.000 0.940 85 V HN 0.054 8.202 8.190 -0.069 0.000 0.489 86 G N 4.434 113.102 108.800 -0.221 0.000 3.048 86 G HA2 0.011 3.863 3.960 -0.180 0.000 0.151 86 G HA3 0.011 3.852 3.960 -0.199 0.000 0.151 86 G C -1.306 173.360 174.900 -0.391 0.000 1.803 86 G CA 0.660 45.618 45.100 -0.237 0.000 1.047 86 G HN 0.505 8.674 8.290 -0.201 0.000 0.513 87 D N -2.480 117.667 120.400 -0.422 0.000 2.610 87 D HA 0.132 4.207 4.640 -0.942 0.000 0.271 87 D C -0.986 175.005 176.300 -0.514 0.000 1.174 87 D CA -0.983 52.660 54.000 -0.595 0.000 0.949 87 D CB 1.709 42.331 40.800 -0.298 0.000 1.430 87 D HN -0.094 8.099 8.370 -0.295 0.000 0.467 88 W N 0.695 121.992 121.300 -0.004 0.000 2.154 88 W HA 0.211 4.869 4.660 -0.004 0.000 0.486 88 W C 0.948 177.465 176.519 -0.003 0.000 1.940 88 W CA -0.884 56.459 57.345 -0.004 0.000 2.166 88 W CB 0.259 29.716 29.460 -0.004 0.000 1.738 88 W HN -0.224 7.645 8.180 -0.518 0.000 0.741 89 L N 0.443 121.833 121.223 0.278 0.000 2.095 89 L HA -0.074 4.330 4.340 0.107 0.000 0.204 89 L C 0.615 177.556 176.870 0.118 0.000 1.080 89 L CA 0.488 55.414 54.840 0.142 0.000 0.759 89 L CB 0.266 42.387 42.059 0.104 0.000 0.914 89 L HN 0.208 8.642 8.230 0.340 0.000 0.439 90 G N 0.204 109.089 108.800 0.141 0.000 2.331 90 G HA2 -0.148 3.870 3.960 0.097 0.000 0.254 90 G HA3 -0.148 3.878 3.960 0.109 0.000 0.254 90 G C -0.554 174.383 174.900 0.061 0.000 0.879 90 G CA 0.155 45.316 45.100 0.102 0.000 1.287 90 G HN -0.207 8.190 8.290 0.179 0.000 0.383 91 D N 0.211 120.637 120.400 0.044 0.000 2.894 91 D HA -0.056 4.602 4.640 0.030 0.000 0.273 91 D C -0.262 176.051 176.300 0.021 0.000 1.328 91 D CA -0.370 53.648 54.000 0.029 0.000 0.845 91 D CB 0.495 41.309 40.800 0.024 0.000 1.072 91 D HN 0.012 8.407 8.370 0.042 0.000 0.484 92 A N -0.245 122.589 122.820 0.023 0.000 2.242 92 A HA 0.257 4.585 4.320 0.012 0.000 0.304 92 A C -0.646 176.947 177.584 0.015 0.000 1.100 92 A CA -0.615 51.432 52.037 0.017 0.000 0.860 92 A CB 0.835 19.846 19.000 0.018 0.000 1.168 92 A HN -0.329 7.768 8.150 0.031 0.072 0.503 93 R N -0.371 120.136 120.500 0.011 0.000 2.892 93 R HA 0.360 4.707 4.340 0.011 0.000 0.265 93 R C -1.187 175.119 176.300 0.009 0.000 1.025 93 R CA -0.635 55.471 56.100 0.010 0.000 0.982 93 R CB 1.738 32.042 30.300 0.008 0.000 1.185 93 R HN 0.167 8.443 8.270 0.010 0.000 0.484 94 E N 0.765 120.970 120.200 0.009 0.000 2.256 94 E HA 0.203 4.557 4.350 0.007 0.000 0.267 94 E C -1.078 175.526 176.600 0.007 0.000 0.892 94 E CA -0.618 55.786 56.400 0.008 0.000 0.775 94 E CB 1.383 31.087 29.700 0.008 0.000 1.207 94 E HN 0.213 8.578 8.360 0.009 0.000 0.420 95 N N 0.942 119.646 118.700 0.006 0.000 2.370 95 N HA 0.214 4.959 4.740 0.007 0.000 0.303 95 N C -1.106 174.408 175.510 0.007 0.000 1.103 95 N CA -0.127 52.928 53.050 0.007 0.000 0.848 95 N CB 1.695 40.185 38.487 0.006 0.000 1.235 95 N HN 0.140 8.523 8.380 0.005 0.000 0.496 96 D N 0.711 121.117 120.400 0.010 0.000 2.357 96 D HA 0.047 4.694 4.640 0.012 0.000 0.242 96 D C -0.051 176.257 176.300 0.013 0.000 1.153 96 D CA 0.329 54.336 54.000 0.012 0.000 0.918 96 D CB 0.744 41.553 40.800 0.015 0.000 1.181 96 D HN -0.136 8.240 8.370 0.010 0.000 0.435 97 L N -2.445 118.788 121.223 0.017 0.000 2.333 97 L HA 0.427 4.777 4.340 0.016 0.000 0.263 97 L C -1.143 175.748 176.870 0.035 0.000 1.014 97 L CA -1.069 53.782 54.840 0.018 0.000 0.820 97 L CB 1.649 43.711 42.059 0.006 0.000 1.352 97 L HN -0.336 7.905 8.230 0.018 0.000 0.421 98 E N 0.694 120.919 120.200 0.041 0.000 2.222 98 E HA 0.367 4.757 4.350 0.068 0.000 0.267 98 E C -1.643 175.008 176.600 0.084 0.000 0.884 98 E CA -0.528 55.909 56.400 0.060 0.000 0.764 98 E CB 0.991 30.724 29.700 0.056 0.000 1.169 98 E HN 0.057 8.435 8.360 0.030 0.000 0.413 99 H N 4.950 123.988 119.070 -0.053 0.000 3.083 99 H HA 0.140 4.537 4.556 -0.266 0.000 0.339 99 H C -1.668 173.614 175.328 -0.077 0.000 1.020 99 H CA -0.375 55.593 56.048 -0.134 0.000 1.360 99 H CB 1.603 31.318 29.762 -0.079 0.000 1.811 99 H HN 0.110 8.452 8.280 0.105 0.000 0.493 100 H N 3.843 122.668 119.070 -0.408 0.000 2.622 100 H HA 0.516 4.897 4.556 -0.293 0.000 0.363 100 H C -0.890 174.153 175.328 -0.476 0.000 1.151 100 H CA -1.092 54.730 56.048 -0.377 0.000 1.184 100 H CB 1.522 31.140 29.762 -0.241 0.000 1.643 100 H HN 0.131 7.751 8.280 -1.101 0.000 0.531 101 H N -0.205 118.769 119.070 -0.160 0.000 2.547 101 H HA 0.231 4.557 4.556 -0.384 0.000 0.362 101 H C -0.947 174.338 175.328 -0.070 0.000 1.181 101 H CA -0.712 55.206 56.048 -0.216 0.000 1.376 101 H CB 0.778 30.439 29.762 -0.168 0.000 1.488 101 H HN 0.132 8.312 8.280 -0.167 0.000 0.583 102 H N -0.582 118.522 119.070 0.057 0.000 2.894 102 H HA 0.270 4.703 4.556 -0.206 0.000 0.368 102 H C -1.166 174.157 175.328 -0.008 0.000 1.181 102 H CA -0.957 55.037 56.048 -0.090 0.000 1.146 102 H CB 1.391 31.075 29.762 -0.131 0.000 1.839 102 H HN 0.477 8.403 8.280 -0.589 0.000 0.557 103 H N -1.834 117.354 119.070 0.196 0.000 2.748 103 H HA 0.227 4.863 4.556 0.133 0.000 0.315 103 H C 0.662 176.024 175.328 0.056 0.000 1.429 103 H CA -0.868 55.224 56.048 0.074 0.000 1.444 103 H CB 0.182 29.875 29.762 -0.114 0.000 1.827 103 H HN 0.700 8.553 8.280 -0.712 0.000 0.754 104 H N 0.000 119.269 119.070 0.332 0.000 2.539 104 H HA 0.000 4.652 4.556 0.159 0.000 0.296 104 H CA 0.000 56.173 56.048 0.209 0.000 1.023 104 H CB 0.000 29.849 29.762 0.145 0.000 1.292 104 H HN 0.000 8.399 8.280 0.199 0.000 0.496