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 2e60_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGVAP LGLSVPSDVE LPPTAKMHAI IERTASFVCR QGAQFEIMLK DATA SEQUENCE AKQARNSQFD FLRFDHYLNP YYKFIQKAMK EGRYTVLAEN KSDEKKKSGV DATA SEQUENCE S 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 174.895 174.900 -0.009 0.000 0.946 1 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 2 S N 1.502 117.196 115.700 -0.010 0.000 2.565 2 S HA 0.316 4.779 4.470 -0.011 0.000 0.290 2 S C -0.286 174.306 174.600 -0.013 0.000 1.150 2 S CA -0.162 58.031 58.200 -0.011 0.000 1.058 2 S CB 0.820 64.014 63.200 -0.010 0.000 1.032 2 S HN -0.048 8.257 8.310 -0.009 0.000 0.510 3 S N 0.514 116.205 115.700 -0.015 0.000 3.654 3 S HA -0.256 4.203 4.470 -0.020 0.000 0.640 3 S C 0.115 174.704 174.600 -0.018 0.000 2.223 3 S CA 0.978 59.167 58.200 -0.018 0.000 2.391 3 S CB 0.154 63.344 63.200 -0.017 0.000 0.328 3 S HN 0.094 8.395 8.310 -0.015 0.000 1.790 4 G N -0.331 108.456 108.800 -0.021 0.000 2.272 4 G HA2 -0.041 3.908 3.960 -0.020 0.000 0.068 4 G HA3 -0.041 3.907 3.960 -0.020 0.000 0.068 4 G C -1.644 173.240 174.900 -0.027 0.000 1.073 4 G CA -0.261 44.826 45.100 -0.022 0.000 1.154 4 G HN 0.143 8.419 8.290 -0.023 0.000 0.429 5 S N 0.220 115.902 115.700 -0.029 0.000 2.632 5 S HA 0.328 4.774 4.470 -0.040 0.000 0.289 5 S C -1.621 172.955 174.600 -0.040 0.000 1.115 5 S CA -0.124 58.054 58.200 -0.037 0.000 0.889 5 S CB 0.707 63.886 63.200 -0.036 0.000 1.116 5 S HN 0.160 8.454 8.310 -0.026 0.000 0.486 6 S N 2.515 118.184 115.700 -0.052 0.000 2.564 6 S HA 0.343 4.786 4.470 -0.046 0.000 0.274 6 S C -1.471 173.086 174.600 -0.072 0.000 1.124 6 S CA 0.355 58.522 58.200 -0.055 0.000 0.869 6 S CB 1.930 65.096 63.200 -0.057 0.000 1.105 6 S HN 0.026 8.302 8.310 -0.057 0.000 0.472 7 G N 0.445 109.203 108.800 -0.069 0.000 2.587 7 G HA2 -0.124 3.788 3.960 -0.080 0.000 0.686 7 G HA3 -0.124 3.766 3.960 -0.116 0.000 0.686 7 G C -2.048 172.794 174.900 -0.097 0.000 1.236 7 G CA -0.635 44.410 45.100 -0.092 0.000 0.820 7 G HN -0.042 8.216 8.290 -0.054 0.000 0.645 8 V N 0.604 120.439 119.914 -0.132 0.000 2.547 8 V HA 0.327 4.395 4.120 -0.087 0.000 0.299 8 V C -2.017 173.907 176.094 -0.282 0.000 1.040 8 V CA -2.332 59.881 62.300 -0.144 0.000 0.913 8 V CB 1.938 33.715 31.823 -0.077 0.000 0.992 8 V HN 0.296 8.399 8.190 -0.144 0.000 0.449 9 A N 6.336 129.055 122.820 -0.168 0.000 2.515 9 A HA 0.719 4.901 4.320 -0.230 0.000 0.296 9 A C -1.945 175.660 177.584 0.035 0.000 1.094 9 A CA -2.540 49.428 52.037 -0.114 0.000 0.718 9 A CB 1.342 20.317 19.000 -0.040 0.000 1.307 9 A HN 0.107 8.206 8.150 -0.085 0.000 0.408 10 P HA 0.073 4.629 4.420 0.227 0.000 0.288 10 P C -1.490 175.860 177.300 0.083 0.000 1.291 10 P CA -0.492 62.721 63.100 0.188 0.000 0.766 10 P CB 0.817 32.669 31.700 0.253 0.000 1.242 11 L N -1.748 119.501 121.223 0.044 0.000 2.783 11 L HA 0.108 4.459 4.340 0.019 0.000 0.174 11 L C 1.671 178.537 176.870 -0.007 0.000 1.235 11 L CA 1.008 55.855 54.840 0.012 0.000 0.862 11 L CB -0.028 42.031 42.059 -0.001 0.000 1.249 11 L HN -0.307 7.942 8.230 0.032 0.000 0.518 12 G N -1.588 107.186 108.800 -0.043 0.000 2.469 12 G HA2 -0.156 3.783 3.960 -0.035 0.000 0.219 12 G HA3 -0.156 3.749 3.960 -0.092 0.000 0.219 12 G C -0.027 174.856 174.900 -0.028 0.000 1.150 12 G CA 0.727 45.795 45.100 -0.054 0.000 0.763 12 G HN -0.261 7.992 8.290 -0.061 0.000 0.561 13 L N 1.027 122.235 121.223 -0.026 0.000 2.455 13 L HA 0.033 4.423 4.340 0.082 0.000 0.272 13 L C -0.667 176.248 176.870 0.075 0.000 1.174 13 L CA 0.889 55.770 54.840 0.069 0.000 0.869 13 L CB 0.286 42.454 42.059 0.182 0.000 1.130 13 L HN -0.378 7.810 8.230 -0.071 0.000 0.474 14 S N 6.333 122.083 115.700 0.083 0.000 2.528 14 S HA 0.127 4.614 4.470 0.029 0.000 0.303 14 S C -0.453 174.148 174.600 0.001 0.000 1.123 14 S CA -1.069 57.158 58.200 0.044 0.000 1.138 14 S CB -0.100 63.127 63.200 0.045 0.000 0.984 14 S HN -0.034 8.350 8.310 0.123 0.000 0.474 15 V N 6.470 126.348 119.914 -0.059 0.000 2.555 15 V HA 0.064 3.941 4.120 -0.404 0.000 0.286 15 V C -0.588 175.441 176.094 -0.109 0.000 1.044 15 V CA -1.121 61.065 62.300 -0.189 0.000 1.026 15 V CB 0.181 31.927 31.823 -0.128 0.000 0.981 15 V HN 0.046 8.226 8.190 -0.017 0.000 0.480 16 P HA 0.102 4.511 4.420 -0.018 0.000 0.288 16 P C -0.653 176.626 177.300 -0.036 0.000 1.291 16 P CA -0.776 62.297 63.100 -0.044 0.000 0.766 16 P CB 1.012 32.704 31.700 -0.012 0.000 1.242 17 S N -3.044 112.649 115.700 -0.012 0.000 2.618 17 S HA 0.075 4.534 4.470 -0.019 0.000 0.242 17 S C -0.453 174.146 174.600 -0.000 0.000 0.972 17 S CA -0.083 58.111 58.200 -0.010 0.000 1.004 17 S CB -0.122 63.076 63.200 -0.004 0.000 0.778 17 S HN 0.033 8.343 8.310 -0.001 0.000 0.459 18 D N -1.025 119.377 120.400 0.004 0.000 2.455 18 D HA 0.051 4.705 4.640 0.024 0.000 0.228 18 D C -0.909 175.410 176.300 0.032 0.000 1.070 18 D CA 0.210 54.225 54.000 0.024 0.000 0.881 18 D CB 0.894 41.719 40.800 0.041 0.000 1.087 18 D HN -0.220 8.040 8.370 -0.008 0.105 0.498 19 V N -0.424 119.499 119.914 0.015 0.000 2.617 19 V HA 0.011 4.179 4.120 0.081 0.000 0.298 19 V C -0.575 175.528 176.094 0.016 0.000 1.048 19 V CA -0.340 61.987 62.300 0.044 0.000 0.964 19 V CB 0.726 32.574 31.823 0.041 0.000 1.004 19 V HN -0.737 7.445 8.190 -0.014 0.000 0.466 20 E N 5.657 125.875 120.200 0.031 0.000 2.242 20 E HA 0.152 4.470 4.350 -0.054 0.000 0.275 20 E C -0.992 175.480 176.600 -0.214 0.000 1.002 20 E CA -1.153 55.229 56.400 -0.030 0.000 0.841 20 E CB 1.805 31.546 29.700 0.068 0.000 1.109 20 E HN 0.206 8.621 8.360 0.091 0.000 0.394 21 L N 3.559 124.623 121.223 -0.265 0.000 2.439 21 L HA 0.174 3.967 4.340 -0.912 0.000 0.261 21 L C -1.281 175.388 176.870 -0.335 0.000 1.153 21 L CA -1.824 52.730 54.840 -0.478 0.000 0.808 21 L CB -0.025 41.859 42.059 -0.292 0.000 1.126 21 L HN 0.170 8.297 8.230 -0.172 0.000 0.460 22 P HA 0.274 4.774 4.420 0.134 0.000 0.272 22 P C -1.470 175.832 177.300 0.003 0.000 1.240 22 P CA -1.915 61.147 63.100 -0.062 0.000 0.791 22 P CB -0.456 31.236 31.700 -0.012 0.000 0.978 23 P HA -0.053 4.355 4.420 -0.020 0.000 0.215 23 P C -0.021 177.294 177.300 0.025 0.000 1.157 23 P CA 1.577 64.702 63.100 0.042 0.000 0.859 23 P CB 0.462 32.221 31.700 0.097 0.000 0.786 24 T N -6.530 108.059 114.554 0.058 0.000 2.787 24 T HA 0.073 4.441 4.350 0.030 0.000 0.297 24 T C -0.699 174.059 174.700 0.096 0.000 1.221 24 T CA -2.413 59.720 62.100 0.054 0.000 1.006 24 T CB 2.008 70.904 68.868 0.048 0.000 1.328 24 T HN -0.909 7.386 8.240 0.091 0.000 0.509 25 A N 2.457 125.334 122.820 0.095 0.000 1.948 25 A HA -0.290 4.162 4.320 0.219 0.000 0.220 25 A C 1.474 179.134 177.584 0.127 0.000 1.177 25 A CA 3.620 55.741 52.037 0.141 0.000 0.636 25 A CB -0.290 18.771 19.000 0.101 0.000 0.815 25 A HN 0.555 8.746 8.150 0.067 0.000 0.449 26 K N -1.909 118.542 120.400 0.085 0.000 1.987 26 K HA -0.377 3.972 4.320 0.048 0.000 0.216 26 K C 1.852 178.489 176.600 0.062 0.000 1.051 26 K CA 2.958 59.282 56.287 0.061 0.000 0.942 26 K CB -0.398 32.133 32.500 0.051 0.000 0.722 26 K HN -0.322 7.960 8.250 0.075 0.013 0.444 27 M N -2.102 117.550 119.600 0.086 0.000 2.108 27 M HA -0.337 4.174 4.480 0.051 0.000 0.261 27 M C 1.491 177.854 176.300 0.105 0.000 1.066 27 M CA 3.259 58.613 55.300 0.090 0.000 1.107 27 M CB -0.660 32.022 32.600 0.137 0.000 1.356 27 M HN -0.062 8.283 8.290 0.092 0.000 0.406 28 H N 0.415 119.516 119.070 0.052 0.000 2.352 28 H HA -0.419 4.232 4.556 0.158 0.000 0.299 28 H C 1.475 176.823 175.328 0.034 0.000 1.097 28 H CA 3.501 59.603 56.048 0.091 0.000 1.311 28 H CB 0.110 29.939 29.762 0.112 0.000 1.377 28 H HN -0.010 8.408 8.280 0.240 0.006 0.504 29 A N -1.504 121.268 122.820 -0.079 0.000 1.873 29 A HA -0.353 3.808 4.320 -0.265 0.000 0.215 29 A C 1.785 179.288 177.584 -0.135 0.000 1.186 29 A CA 3.259 55.206 52.037 -0.150 0.000 0.616 29 A CB -0.353 18.617 19.000 -0.050 0.000 0.823 29 A HN 0.268 8.265 8.150 0.051 0.183 0.442 30 I N -1.469 119.038 120.570 -0.105 0.000 2.208 30 I HA -0.583 3.528 4.170 -0.099 0.000 0.245 30 I C 2.413 178.364 176.117 -0.277 0.000 1.097 30 I CA 4.443 65.654 61.300 -0.149 0.000 1.363 30 I CB -0.186 37.723 38.000 -0.153 0.000 1.051 30 I HN -0.212 7.962 8.210 -0.061 0.000 0.413 31 I N -0.364 119.968 120.570 -0.397 0.000 2.058 31 I HA -0.711 2.600 4.170 -1.432 0.000 0.235 31 I C 1.679 177.589 176.117 -0.345 0.000 1.053 31 I CA 5.070 65.964 61.300 -0.676 0.000 1.313 31 I CB -0.454 37.285 38.000 -0.435 0.000 1.039 31 I HN 0.019 8.074 8.210 -0.257 0.000 0.396 32 E N -0.148 119.874 120.200 -0.297 0.000 2.049 32 E HA -0.567 3.561 4.350 -0.369 0.000 0.198 32 E C 2.096 178.580 176.600 -0.192 0.000 1.007 32 E CA 3.785 60.003 56.400 -0.305 0.000 0.809 32 E CB -0.151 29.343 29.700 -0.343 0.000 0.749 32 E HN -0.568 7.608 8.360 -0.307 0.000 0.450 33 R N -1.530 118.888 120.500 -0.138 0.000 2.096 33 R HA -0.397 3.853 4.340 -0.150 0.000 0.240 33 R C 2.625 178.976 176.300 0.086 0.000 1.139 33 R CA 3.752 59.818 56.100 -0.057 0.000 0.952 33 R CB -0.227 30.097 30.300 0.041 0.000 0.854 33 R HN 0.245 8.418 8.270 -0.162 0.000 0.436 34 T N 1.232 115.880 114.554 0.157 0.000 2.788 34 T HA -0.351 4.366 4.350 0.613 0.000 0.268 34 T C 1.595 176.537 174.700 0.404 0.000 1.044 34 T CA 4.464 66.792 62.100 0.379 0.000 1.139 34 T CB -0.183 68.869 68.868 0.307 0.000 0.867 34 T HN -0.083 8.055 8.240 0.010 0.108 0.454 35 A N 2.448 125.433 122.820 0.276 0.000 1.883 35 A HA -0.282 4.223 4.320 0.308 0.000 0.217 35 A C 1.950 179.539 177.584 0.008 0.000 1.186 35 A CA 3.136 55.269 52.037 0.159 0.000 0.624 35 A CB -1.123 17.811 19.000 -0.109 0.000 0.822 35 A HN 0.470 8.617 8.150 0.137 0.086 0.444 36 S N -1.043 114.594 115.700 -0.106 0.000 2.370 36 S HA -0.308 4.064 4.470 -0.163 0.000 0.226 36 S C 2.251 176.733 174.600 -0.197 0.000 1.033 36 S CA 3.950 62.025 58.200 -0.208 0.000 1.011 36 S CB 0.035 63.026 63.200 -0.348 0.000 0.852 36 S HN -0.245 7.989 8.310 -0.127 0.000 0.457 37 F N 0.710 120.652 119.950 -0.013 0.000 2.163 37 F HA -0.195 4.201 4.527 -0.218 0.000 0.297 37 F C 1.913 177.563 175.800 -0.249 0.000 1.094 37 F CA 3.192 61.111 58.000 -0.136 0.000 1.290 37 F CB -0.285 38.738 39.000 0.037 0.000 1.017 37 F HN -0.600 7.603 8.300 -0.015 0.089 0.483 38 V N -0.646 119.432 119.914 0.272 0.000 2.759 38 V HA -0.279 4.080 4.120 0.399 0.000 0.256 38 V C 1.904 178.059 176.094 0.103 0.000 1.080 38 V CA 3.298 65.779 62.300 0.303 0.000 1.101 38 V CB -1.241 30.857 31.823 0.457 0.000 0.698 38 V HN 0.575 8.884 8.190 0.377 0.107 0.477 39 C N -2.192 117.120 119.300 0.019 0.000 2.504 39 C HA -0.026 4.423 4.460 -0.017 0.000 0.279 39 C C 1.737 176.694 174.990 -0.054 0.000 1.358 39 C CA 1.394 60.392 59.018 -0.032 0.000 1.747 39 C CB -0.010 27.689 27.740 -0.069 0.000 2.037 39 C HN 0.074 8.179 8.230 0.023 0.139 0.503 40 R N -0.341 120.108 120.500 -0.085 0.000 2.062 40 R HA -0.151 4.147 4.340 -0.070 0.000 0.226 40 R C 1.896 178.129 176.300 -0.112 0.000 1.125 40 R CA 2.334 58.379 56.100 -0.092 0.000 0.966 40 R CB 0.066 30.308 30.300 -0.098 0.000 0.861 40 R HN -0.187 7.946 8.270 -0.089 0.083 0.433 41 Q N -3.915 115.751 119.800 -0.224 0.000 2.172 41 Q HA -0.058 4.173 4.340 -0.182 0.000 0.200 41 Q C 0.589 176.545 176.000 -0.073 0.000 0.964 41 Q CA 0.570 56.209 55.803 -0.273 0.000 0.855 41 Q CB 1.133 29.330 28.738 -0.901 0.000 0.918 41 Q HN 0.029 8.016 8.270 -0.283 0.112 0.444 42 G N -2.835 105.953 108.800 -0.020 0.000 2.357 42 G HA2 -0.121 3.855 3.960 0.027 0.000 0.643 42 G HA3 -0.121 3.875 3.960 0.061 0.000 0.643 42 G C -0.294 174.681 174.900 0.125 0.000 1.358 42 G CA -0.892 44.240 45.100 0.053 0.000 0.986 42 G HN -0.903 7.354 8.290 -0.054 0.000 0.620 43 A N 0.647 123.526 122.820 0.099 0.000 1.940 43 A HA -0.377 4.019 4.320 0.127 0.000 0.219 43 A C 1.565 179.238 177.584 0.148 0.000 1.176 43 A CA 2.324 54.429 52.037 0.114 0.000 0.631 43 A CB -0.376 18.666 19.000 0.071 0.000 0.814 43 A HN 0.404 8.594 8.150 0.066 0.000 0.446 44 Q N -1.450 118.431 119.800 0.136 0.000 2.197 44 Q HA -0.308 4.084 4.340 0.087 0.000 0.207 44 Q C 2.125 178.225 176.000 0.167 0.000 0.984 44 Q CA 2.637 58.515 55.803 0.125 0.000 0.869 44 Q CB -0.217 28.585 28.738 0.107 0.000 0.906 44 Q HN -0.122 8.204 8.270 0.115 0.013 0.426 45 F N -0.386 119.597 119.950 0.055 0.000 2.065 45 F HA -0.443 4.106 4.527 0.037 0.000 0.298 45 F C 1.604 177.449 175.800 0.075 0.000 1.112 45 F CA 3.528 61.567 58.000 0.065 0.000 1.212 45 F CB -0.112 38.950 39.000 0.104 0.000 0.975 45 F HN -0.452 7.940 8.300 0.371 0.130 0.476 46 E N -0.828 119.529 120.200 0.260 0.000 2.130 46 E HA -0.451 4.036 4.350 0.229 0.000 0.196 46 E C 2.322 178.954 176.600 0.053 0.000 0.998 46 E CA 3.338 59.854 56.400 0.193 0.000 0.806 46 E CB -0.456 29.395 29.700 0.251 0.000 0.738 46 E HN -0.355 8.202 8.360 0.327 0.000 0.459 47 I N -0.847 119.745 120.570 0.036 0.000 2.113 47 I HA -0.556 3.614 4.170 -0.000 0.000 0.238 47 I C 2.014 178.080 176.117 -0.085 0.000 1.070 47 I CA 3.400 64.694 61.300 -0.011 0.000 1.332 47 I CB -0.124 37.880 38.000 0.007 0.000 1.044 47 I HN -0.779 7.364 8.210 0.076 0.112 0.402 48 M N -1.126 118.396 119.600 -0.130 0.000 2.106 48 M HA -0.517 3.868 4.480 -0.157 0.000 0.259 48 M C 2.354 178.483 176.300 -0.285 0.000 1.068 48 M CA 4.295 59.469 55.300 -0.210 0.000 1.100 48 M CB -0.189 32.242 32.600 -0.280 0.000 1.351 48 M HN -0.575 7.657 8.290 -0.097 0.000 0.404 49 L N -1.229 119.787 121.223 -0.344 0.000 1.988 49 L HA -0.451 3.572 4.340 -0.527 0.000 0.207 49 L C 2.103 178.757 176.870 -0.360 0.000 1.071 49 L CA 3.335 57.918 54.840 -0.428 0.000 0.744 49 L CB -0.789 41.050 42.059 -0.366 0.000 0.893 49 L HN 0.121 8.153 8.230 -0.323 0.005 0.433 50 K N -2.821 117.448 120.400 -0.218 0.000 2.281 50 K HA -0.353 3.841 4.320 -0.210 0.000 0.203 50 K C 2.030 178.537 176.600 -0.154 0.000 1.046 50 K CA 3.018 59.203 56.287 -0.170 0.000 0.938 50 K CB -0.283 32.169 32.500 -0.078 0.000 0.737 50 K HN 0.045 8.095 8.250 -0.156 0.106 0.458 51 A N -0.676 122.051 122.820 -0.155 0.000 1.864 51 A HA -0.066 4.196 4.320 -0.097 0.000 0.213 51 A C 1.817 179.310 177.584 -0.153 0.000 1.266 51 A CA 2.215 54.176 52.037 -0.127 0.000 0.612 51 A CB -0.467 18.470 19.000 -0.105 0.000 0.940 51 A HN -0.063 7.830 8.150 -0.171 0.154 0.463 52 K N -1.267 119.019 120.400 -0.190 0.000 1.991 52 K HA -0.280 3.951 4.320 -0.149 0.000 0.212 52 K C 2.621 179.088 176.600 -0.221 0.000 1.049 52 K CA 2.557 58.727 56.287 -0.194 0.000 0.932 52 K CB 0.208 32.575 32.500 -0.222 0.000 0.717 52 K HN 0.052 8.079 8.250 -0.205 0.100 0.441 53 Q N -2.494 117.112 119.800 -0.324 0.000 3.179 53 Q HA 0.021 4.197 4.340 -0.273 0.000 0.328 53 Q C -0.327 175.521 176.000 -0.253 0.000 1.336 53 Q CA -0.996 54.593 55.803 -0.357 0.000 0.939 53 Q CB -2.399 25.912 28.738 -0.712 0.000 1.658 53 Q HN -0.222 7.819 8.270 -0.382 0.000 0.486 54 A N -0.854 121.862 122.820 -0.173 0.000 2.072 54 A HA -0.019 4.219 4.320 -0.138 0.000 0.216 54 A C -0.051 177.474 177.584 -0.098 0.000 1.156 54 A CA 1.675 53.636 52.037 -0.127 0.000 0.701 54 A CB 0.219 19.161 19.000 -0.096 0.000 0.816 54 A HN -0.204 7.766 8.150 -0.161 0.083 0.458 55 R N -2.024 118.423 120.500 -0.089 0.000 2.189 55 R HA -0.009 4.299 4.340 -0.053 0.000 0.203 55 R C -0.054 176.219 176.300 -0.046 0.000 1.012 55 R CA 0.171 56.236 56.100 -0.060 0.000 1.015 55 R CB 0.395 30.666 30.300 -0.049 0.000 0.938 55 R HN 0.074 8.254 8.270 -0.104 0.028 0.472 56 N N -0.806 117.862 118.700 -0.053 0.000 2.374 56 N HA -0.126 4.625 4.740 0.019 0.000 0.241 56 N C -0.591 174.930 175.510 0.018 0.000 1.262 56 N CA 1.167 54.222 53.050 0.009 0.000 0.880 56 N CB 0.833 39.350 38.487 0.050 0.000 1.105 56 N HN -0.209 8.117 8.380 -0.091 0.000 0.438 57 S N 0.304 116.029 115.700 0.042 0.000 2.499 57 S HA 0.022 4.763 4.470 -0.027 -0.287 0.225 57 S C 1.171 175.766 174.600 -0.009 0.000 1.050 57 S CA 1.932 60.137 58.200 0.008 0.000 0.928 57 S CB 0.563 63.777 63.200 0.024 0.000 0.803 57 S HN 0.174 8.522 8.310 0.063 0.000 0.506 58 Q N -0.682 119.137 119.800 0.031 0.000 2.234 58 Q HA -0.240 4.080 4.340 -0.033 0.000 0.206 58 Q C 1.147 176.988 176.000 -0.265 0.000 0.980 58 Q CA 2.800 58.559 55.803 -0.072 0.000 0.869 58 Q CB -0.136 28.539 28.738 -0.104 0.000 0.912 58 Q HN 0.312 8.634 8.270 0.086 0.000 0.436 59 F N -3.495 116.283 119.950 -0.286 0.000 2.819 59 F HA 0.157 3.975 4.527 -1.181 0.000 0.294 59 F C 0.119 175.368 175.800 -0.918 0.000 1.166 59 F CA -0.988 56.555 58.000 -0.760 0.000 1.374 59 F CB -1.104 37.573 39.000 -0.538 0.000 0.956 59 F HN -0.334 8.037 8.300 0.183 0.039 0.509 60 D N 2.152 122.198 120.400 -0.591 0.000 2.277 60 D HA -0.170 4.170 4.640 -0.500 0.000 0.208 60 D C 1.465 177.111 176.300 -1.090 0.000 0.962 60 D CA 2.307 55.890 54.000 -0.695 0.000 0.865 60 D CB -0.191 40.283 40.800 -0.543 0.000 0.939 60 D HN -0.097 7.936 8.370 -0.407 0.093 0.510 61 F N -4.188 115.319 119.950 -0.738 0.000 2.408 61 F HA -0.032 4.181 4.527 -0.523 0.000 0.300 61 F C 0.406 176.061 175.800 -0.241 0.000 1.090 61 F CA 0.733 58.438 58.000 -0.492 0.000 1.427 61 F CB -1.345 37.465 39.000 -0.316 0.000 1.070 61 F HN -0.453 7.327 8.300 -0.809 0.034 0.549 62 L N -3.168 117.657 121.223 -0.663 0.000 2.217 62 L HA -0.209 4.167 4.340 0.061 0.000 0.211 62 L C 0.540 177.360 176.870 -0.083 0.000 1.107 62 L CA 0.628 55.316 54.840 -0.254 0.000 0.783 62 L CB -0.016 41.818 42.059 -0.375 0.000 0.919 62 L HN -1.028 6.426 8.230 -1.205 0.053 0.442 63 R N -0.833 119.544 120.500 -0.204 0.000 2.502 63 R HA -0.197 4.036 4.340 -0.179 0.000 0.292 63 R C 1.737 177.983 176.300 -0.091 0.000 0.998 63 R CA 0.482 56.463 56.100 -0.199 0.000 1.056 63 R CB 0.452 30.586 30.300 -0.277 0.000 0.939 63 R HN -0.701 7.214 8.270 -0.362 0.138 0.411 64 F N 0.667 120.663 119.950 0.075 0.000 2.307 64 F HA -0.246 4.510 4.527 0.114 -0.160 0.301 64 F C -0.292 175.575 175.800 0.112 0.000 1.076 64 F CA 1.089 59.147 58.000 0.096 0.000 1.383 64 F CB -0.223 38.820 39.000 0.071 0.000 1.055 64 F HN 0.305 8.556 8.300 -0.082 0.000 0.526 65 D N -0.508 119.648 120.400 -0.407 0.000 2.706 65 D HA 0.091 4.787 4.640 0.093 0.000 0.236 65 D C -1.212 175.098 176.300 0.017 0.000 1.231 65 D CA -0.386 53.533 54.000 -0.136 0.000 0.828 65 D CB -0.344 40.272 40.800 -0.307 0.000 1.015 65 D HN -0.120 7.618 8.370 -0.982 0.042 0.484 66 H N -1.485 117.569 119.070 -0.027 0.000 2.670 66 H HA 0.139 4.733 4.556 0.063 0.000 0.361 66 H C 0.594 175.972 175.328 0.082 0.000 1.169 66 H CA -1.409 54.648 56.048 0.016 0.000 1.198 66 H CB 3.381 33.103 29.762 -0.067 0.000 1.700 66 H HN -0.545 7.722 8.280 0.151 0.104 0.542 67 Y N 2.036 122.221 120.300 -0.190 0.000 2.475 67 Y HA -0.027 4.526 4.550 0.004 0.000 0.289 67 Y C -0.414 175.558 175.900 0.121 0.000 1.121 67 Y CA 0.951 59.022 58.100 -0.048 0.000 1.257 67 Y CB -0.450 37.921 38.460 -0.148 0.000 1.026 67 Y HN 0.521 8.483 8.280 -0.530 0.000 0.555 68 L N -2.015 118.980 121.223 -0.380 0.000 2.599 68 L HA -0.062 4.261 4.340 -0.028 0.000 0.230 68 L C 0.694 177.709 176.870 0.241 0.000 1.141 68 L CA -0.148 54.653 54.840 -0.065 0.000 0.877 68 L CB -1.118 40.911 42.059 -0.050 0.000 1.009 68 L HN -0.584 7.370 8.230 -0.401 0.035 0.447 69 N N 1.805 120.648 118.700 0.238 0.000 2.036 69 N HA -0.169 4.909 4.740 0.339 -0.134 0.195 69 N C -0.301 175.373 175.510 0.273 0.000 1.037 69 N CA 5.407 58.626 53.050 0.281 0.000 0.855 69 N CB -1.430 37.200 38.487 0.239 0.000 1.033 69 N HN -0.641 7.661 8.380 0.187 0.190 0.423 70 P HA -0.098 4.448 4.420 0.210 0.000 0.217 70 P C 1.069 178.536 177.300 0.277 0.000 1.151 70 P CA 2.397 65.636 63.100 0.231 0.000 0.828 70 P CB -0.416 31.403 31.700 0.198 0.000 0.788 71 Y N 0.097 120.473 120.300 0.126 0.000 2.114 71 Y HA -0.451 4.130 4.550 0.052 0.000 0.284 71 Y C 1.780 177.761 175.900 0.136 0.000 1.143 71 Y CA 3.990 62.148 58.100 0.097 0.000 1.135 71 Y CB -0.181 38.315 38.460 0.061 0.000 0.980 71 Y HN -0.560 7.934 8.280 0.357 0.000 0.499 72 Y N -0.446 119.885 120.300 0.052 0.000 2.163 72 Y HA -0.531 3.852 4.550 -0.278 0.000 0.288 72 Y C 1.662 177.550 175.900 -0.021 0.000 1.136 72 Y CA 2.930 60.971 58.100 -0.097 0.000 1.147 72 Y CB -0.186 38.258 38.460 -0.028 0.000 0.987 72 Y HN 0.601 9.008 8.280 0.396 0.111 0.509 73 K N -1.748 118.617 120.400 -0.058 0.000 2.152 73 K HA -0.432 3.681 4.320 -0.344 0.000 0.206 73 K C 2.337 178.863 176.600 -0.124 0.000 1.048 73 K CA 3.740 59.941 56.287 -0.144 0.000 0.933 73 K CB -0.376 32.150 32.500 0.044 0.000 0.721 73 K HN -0.238 8.126 8.250 0.190 0.000 0.447 74 F N 1.821 121.675 119.950 -0.159 0.000 2.074 74 F HA -0.288 4.179 4.527 -0.099 0.000 0.293 74 F C 1.482 177.142 175.800 -0.233 0.000 1.116 74 F CA 3.603 61.516 58.000 -0.144 0.000 1.212 74 F CB 0.357 39.306 39.000 -0.085 0.000 0.998 74 F HN -0.165 8.024 8.300 0.160 0.207 0.471 75 I N -1.709 118.844 120.570 -0.028 0.000 2.248 75 I HA -0.588 3.470 4.170 -0.186 0.000 0.248 75 I C 2.519 178.400 176.117 -0.394 0.000 1.107 75 I CA 3.199 64.314 61.300 -0.307 0.000 1.373 75 I CB -1.491 36.175 38.000 -0.557 0.000 1.055 75 I HN -0.004 8.185 8.210 -0.036 0.000 0.418 76 Q N -0.331 119.221 119.800 -0.413 0.000 1.994 76 Q HA -0.330 3.812 4.340 -0.331 0.000 0.198 76 Q C 2.434 178.267 176.000 -0.279 0.000 0.976 76 Q CA 3.660 59.234 55.803 -0.381 0.000 0.828 76 Q CB 0.098 28.509 28.738 -0.545 0.000 0.894 76 Q HN 0.098 8.087 8.270 -0.446 0.014 0.432 77 K N -0.101 120.127 120.400 -0.287 0.000 2.103 77 K HA -0.402 3.805 4.320 -0.189 0.000 0.207 77 K C 2.442 178.886 176.600 -0.260 0.000 1.048 77 K CA 3.336 59.474 56.287 -0.249 0.000 0.930 77 K CB -0.116 32.227 32.500 -0.261 0.000 0.716 77 K HN -0.213 7.851 8.250 -0.311 0.000 0.444 78 A N -1.309 121.312 122.820 -0.332 0.000 1.897 78 A HA -0.185 3.980 4.320 -0.259 0.000 0.215 78 A C 2.144 179.673 177.584 -0.092 0.000 1.181 78 A CA 3.039 54.927 52.037 -0.248 0.000 0.620 78 A CB -0.774 18.073 19.000 -0.255 0.000 0.821 78 A HN 0.430 8.328 8.150 -0.391 0.018 0.443 79 M N -1.960 117.586 119.600 -0.090 0.000 2.159 79 M HA -0.313 4.442 4.480 0.075 -0.231 0.263 79 M C 2.244 178.512 176.300 -0.054 0.000 1.063 79 M CA 3.648 58.931 55.300 -0.029 0.000 1.110 79 M CB 0.540 33.082 32.600 -0.098 0.000 1.374 79 M HN -0.149 7.859 8.290 -0.173 0.178 0.411 80 K N -3.572 116.774 120.400 -0.090 0.000 2.186 80 K HA -0.156 4.127 4.320 -0.061 0.000 0.202 80 K C 1.771 178.330 176.600 -0.067 0.000 1.052 80 K CA 2.195 58.437 56.287 -0.075 0.000 0.965 80 K CB -0.203 32.248 32.500 -0.082 0.000 0.746 80 K HN -0.140 8.020 8.250 -0.124 0.016 0.457 81 E N -1.604 118.545 120.200 -0.084 0.000 2.274 81 E HA -0.132 4.178 4.350 -0.067 0.000 0.194 81 E C 0.840 177.407 176.600 -0.055 0.000 0.996 81 E CA 0.678 57.032 56.400 -0.076 0.000 0.840 81 E CB 0.337 29.974 29.700 -0.106 0.000 0.772 81 E HN -0.327 7.783 8.360 -0.108 0.185 0.491 82 G N -2.519 106.255 108.800 -0.044 0.000 2.215 82 G HA2 -0.338 3.608 3.960 -0.022 0.000 0.198 82 G HA3 -0.338 3.604 3.960 -0.030 0.000 0.198 82 G C -0.557 174.330 174.900 -0.022 0.000 1.047 82 G CA -0.012 45.071 45.100 -0.029 0.000 0.747 82 G HN -0.263 7.961 8.290 -0.047 0.037 0.495 83 R N -2.012 118.482 120.500 -0.010 0.000 2.320 83 R HA 0.182 4.517 4.340 -0.008 0.000 0.193 83 R C -0.942 175.381 176.300 0.038 0.000 0.885 83 R CA 0.126 56.229 56.100 0.005 0.000 1.085 83 R CB 2.865 33.161 30.300 -0.007 0.000 1.253 83 R HN 0.264 8.429 8.270 -0.008 0.100 0.636 84 Y N 1.226 121.494 120.300 -0.053 0.000 2.323 84 Y HA 0.077 4.618 4.550 -0.014 0.000 0.331 84 Y C -1.433 174.435 175.900 -0.053 0.000 1.092 84 Y CA -0.190 57.888 58.100 -0.038 0.000 1.150 84 Y CB 1.707 40.141 38.460 -0.042 0.000 1.200 84 Y HN -0.689 7.544 8.280 0.135 0.128 0.472 85 T N 7.726 122.190 114.554 -0.149 0.000 2.907 85 T HA 0.240 4.628 4.350 0.062 0.000 0.292 85 T C -1.906 172.776 174.700 -0.030 0.000 1.043 85 T CA -1.509 60.568 62.100 -0.038 0.000 1.003 85 T CB 2.607 71.418 68.868 -0.094 0.000 1.084 85 T HN 0.085 7.957 8.240 -0.613 0.000 0.483 86 V N 2.047 121.979 119.914 0.030 0.000 2.380 86 V HA 0.281 4.425 4.120 0.040 0.000 0.286 86 V C -0.752 175.328 176.094 -0.024 0.000 1.015 86 V CA -1.150 61.167 62.300 0.028 0.000 0.834 86 V CB -0.457 31.383 31.823 0.028 0.000 1.009 86 V HN 0.228 8.426 8.190 0.013 0.000 0.428 87 L N 3.177 124.381 121.223 -0.031 0.000 1.641 87 L HA -0.375 3.947 4.340 -0.030 0.000 0.351 87 L C -0.132 176.718 176.870 -0.033 0.000 1.082 87 L CA 0.705 55.526 54.840 -0.031 0.000 1.226 87 L CB 0.408 42.452 42.059 -0.026 0.000 0.561 87 L HN 0.185 8.394 8.230 -0.035 0.000 0.249 88 A N 0.341 123.145 122.820 -0.027 0.000 2.807 88 A HA 0.181 4.483 4.320 -0.029 0.000 0.307 88 A C -0.776 176.794 177.584 -0.024 0.000 1.532 88 A CA 0.235 52.257 52.037 -0.025 0.000 1.215 88 A CB -0.660 18.328 19.000 -0.020 0.000 1.127 88 A HN 0.109 8.246 8.150 -0.023 0.000 0.543 89 E N 3.944 124.127 120.200 -0.028 0.000 2.947 89 E HA 0.177 4.513 4.350 -0.023 0.000 0.229 89 E C -0.860 175.725 176.600 -0.025 0.000 1.158 89 E CA -0.402 55.981 56.400 -0.028 0.000 1.441 89 E CB -0.450 29.227 29.700 -0.038 0.000 1.414 89 E HN -0.240 8.101 8.360 -0.031 0.000 0.432 90 N N -0.897 117.790 118.700 -0.021 0.000 2.329 90 N HA -0.004 4.725 4.740 -0.018 0.000 0.303 90 N C -0.784 174.717 175.510 -0.015 0.000 0.752 90 N CA 0.630 53.669 53.050 -0.019 0.000 0.890 90 N CB 1.137 39.612 38.487 -0.021 0.000 1.999 90 N HN 0.145 8.455 8.380 -0.019 0.058 1.182 91 K N -1.815 118.576 120.400 -0.015 0.000 2.580 91 K HA 0.381 4.695 4.320 -0.011 0.000 0.288 91 K C -1.690 174.903 176.600 -0.012 0.000 1.041 91 K CA -0.581 55.699 56.287 -0.012 0.000 0.855 91 K CB 2.906 35.399 32.500 -0.012 0.000 1.543 91 K HN -0.103 8.136 8.250 -0.017 0.000 0.388 92 S N -1.348 114.346 115.700 -0.010 0.000 2.571 92 S HA 0.022 4.486 4.470 -0.011 0.000 0.205 92 S C -0.714 173.882 174.600 -0.008 0.000 0.865 92 S CA 0.247 58.441 58.200 -0.009 0.000 1.315 92 S CB 1.794 64.989 63.200 -0.008 0.000 0.952 92 S HN 0.048 8.353 8.310 -0.009 0.000 0.363 93 D N 2.766 123.162 120.400 -0.007 0.000 2.945 93 D HA -0.215 4.422 4.640 -0.005 0.000 0.225 93 D C -2.007 174.290 176.300 -0.005 0.000 1.158 93 D CA 1.036 55.032 54.000 -0.005 0.000 0.805 93 D CB -0.739 40.057 40.800 -0.006 0.000 1.098 93 D HN 0.482 8.848 8.370 -0.007 0.000 0.426 94 E N -3.563 116.635 120.200 -0.004 0.000 2.454 94 E HA 0.108 4.457 4.350 -0.003 0.000 0.279 94 E C -1.663 174.936 176.600 -0.002 0.000 1.029 94 E CA -1.263 55.135 56.400 -0.003 0.000 0.831 94 E CB 1.764 31.462 29.700 -0.004 0.000 1.405 94 E HN -0.626 7.703 8.360 -0.005 0.028 0.463 95 K N 0.343 120.742 120.400 -0.002 0.000 2.511 95 K HA -0.075 4.245 4.320 -0.000 0.000 0.280 95 K C -0.052 176.548 176.600 -0.000 0.000 1.008 95 K CA 0.470 56.757 56.287 -0.000 0.000 1.050 95 K CB 0.223 32.723 32.500 0.000 0.000 0.889 95 K HN 0.087 8.336 8.250 -0.002 0.000 0.484 96 K N 3.960 124.360 120.400 0.000 0.000 2.139 96 K HA 0.253 4.573 4.320 -0.000 0.000 0.243 96 K C -0.210 176.392 176.600 0.003 0.000 0.983 96 K CA -0.984 55.304 56.287 0.001 0.000 0.890 96 K CB 1.020 33.520 32.500 0.001 0.000 1.090 96 K HN -0.028 8.222 8.250 0.001 0.000 0.445 97 K N 0.303 120.705 120.400 0.004 0.000 2.159 97 K HA -0.052 4.271 4.320 0.005 0.000 0.242 97 K C -0.565 176.040 176.600 0.007 0.000 1.043 97 K CA 0.700 56.991 56.287 0.006 0.000 0.856 97 K CB 0.586 33.090 32.500 0.007 0.000 1.072 97 K HN 0.199 8.451 8.250 0.003 0.000 0.514 98 S N -0.654 115.051 115.700 0.008 0.000 2.599 98 S HA 0.191 4.667 4.470 0.009 0.000 0.294 98 S C -0.833 173.773 174.600 0.011 0.000 1.094 98 S CA -0.795 57.410 58.200 0.009 0.000 0.931 98 S CB 1.605 64.809 63.200 0.008 0.000 1.093 98 S HN -0.006 8.309 8.310 0.008 0.000 0.488 99 G N 1.179 109.986 108.800 0.012 0.000 2.367 99 G HA2 0.185 4.155 3.960 0.016 0.000 0.314 99 G HA3 0.185 4.154 3.960 0.015 0.000 0.314 99 G C -0.935 173.973 174.900 0.013 0.000 1.130 99 G CA -0.526 44.582 45.100 0.014 0.000 0.864 99 G HN 0.053 8.350 8.290 0.011 0.000 0.486 100 V N 0.008 119.930 119.914 0.014 0.000 2.655 100 V HA 0.017 4.144 4.120 0.011 0.000 0.300 100 V C 0.239 176.340 176.094 0.012 0.000 1.044 100 V CA 0.420 62.727 62.300 0.012 0.000 1.095 100 V CB 0.797 32.627 31.823 0.013 0.000 0.952 100 V HN 0.066 8.265 8.190 0.016 0.000 0.485 101 S N 0.000 115.706 115.700 0.010 0.000 2.498 101 S HA 0.000 4.476 4.470 0.010 0.000 0.327 101 S CA 0.000 58.206 58.200 0.009 0.000 1.107 101 S CB 0.000 63.205 63.200 0.008 0.000 0.593 101 S HN 0.000 8.316 8.310 0.009 0.000 0.517