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 2d8r_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMPT NCAAAGCATT YNKHINISFH RFPLDPKRRK EWVRLVRRKN DATA SEQUENCE FVPGKHTFLC SKHFEASCFD LTGQTRRLKM DAVPTIFDFC THISGPSSG 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 3.984 3.960 0.040 0.000 0.244 1 G C 0.000 174.909 174.900 0.015 0.000 0.946 1 G CA 0.000 45.118 45.100 0.030 0.000 0.502 2 S N -1.051 114.655 115.700 0.011 0.000 2.694 2 S HA 0.129 4.602 4.470 0.005 0.000 0.225 2 S C 1.190 175.793 174.600 0.005 0.000 1.012 2 S CA 0.089 58.293 58.200 0.006 0.000 0.896 2 S CB 0.437 63.638 63.200 0.002 0.000 0.838 2 S HN 0.192 8.511 8.310 0.014 0.000 0.604 3 S N 0.584 116.287 115.700 0.006 0.000 2.572 3 S HA 0.138 4.609 4.470 0.003 0.000 0.228 3 S C 0.145 174.746 174.600 0.002 0.000 0.963 3 S CA -0.004 58.198 58.200 0.004 0.000 0.939 3 S CB 0.176 63.378 63.200 0.003 0.000 0.804 3 S HN 0.077 8.392 8.310 0.008 0.000 0.480 4 G N 2.080 110.882 108.800 0.004 0.000 2.594 4 G HA2 -0.274 3.683 3.960 -0.004 0.000 0.297 4 G HA3 -0.274 3.680 3.960 -0.011 0.000 0.297 4 G C -0.803 174.090 174.900 -0.011 0.000 1.273 4 G CA -0.295 44.801 45.100 -0.005 0.000 0.974 4 G HN -0.315 7.898 8.290 0.008 0.082 0.552 5 S N 0.042 115.727 115.700 -0.025 0.000 3.217 5 S HA -0.200 4.249 4.470 -0.034 0.000 0.857 5 S C -0.729 173.845 174.600 -0.043 0.000 1.078 5 S CA 0.790 58.972 58.200 -0.029 0.000 1.169 5 S CB 0.522 63.713 63.200 -0.015 0.000 0.822 5 S HN -0.004 8.288 8.310 -0.029 0.000 0.256 6 S N -1.404 114.261 115.700 -0.058 0.000 3.867 6 S HA -0.194 4.231 4.470 -0.075 0.000 0.334 6 S C -0.901 173.615 174.600 -0.140 0.000 1.069 6 S CA 0.266 58.416 58.200 -0.082 0.000 0.977 6 S CB -0.477 62.687 63.200 -0.060 0.000 0.889 6 S HN 0.235 8.514 8.310 -0.052 0.000 0.484 7 G N 1.300 110.013 108.800 -0.146 0.000 2.350 7 G HA2 0.183 3.995 3.960 -0.246 0.000 0.306 7 G HA3 0.183 4.012 3.960 -0.217 0.000 0.306 7 G C -1.469 173.295 174.900 -0.227 0.000 1.094 7 G CA -0.323 44.649 45.100 -0.213 0.000 0.953 7 G HN -0.134 8.087 8.290 -0.115 0.000 0.420 8 M N 2.475 121.919 119.600 -0.259 0.000 2.501 8 M HA 0.409 4.785 4.480 -0.172 0.000 0.293 8 M C -2.412 173.767 176.300 -0.201 0.000 1.192 8 M CA -3.286 51.891 55.300 -0.206 0.000 0.886 8 M CB 1.518 34.015 32.600 -0.173 0.000 1.710 8 M HN -0.115 7.989 8.290 -0.311 0.000 0.457 9 P HA 0.172 4.598 4.420 0.010 0.000 0.252 9 P C -0.542 176.737 177.300 -0.035 0.000 1.694 9 P CA -0.642 62.444 63.100 -0.024 0.000 1.163 9 P CB -1.509 30.217 31.700 0.043 0.000 1.934 10 T N 2.772 117.293 114.554 -0.055 0.000 2.776 10 T HA -0.001 4.322 4.350 -0.044 0.000 0.292 10 T C -0.000 174.848 174.700 0.247 0.000 0.921 10 T CA -0.967 61.140 62.100 0.011 0.000 1.038 10 T CB 0.174 68.974 68.868 -0.114 0.000 0.910 10 T HN -0.109 8.033 8.240 -0.111 0.032 0.536 11 N N 5.803 124.619 118.700 0.193 0.000 2.267 11 N HA -0.265 4.608 4.740 0.221 0.000 0.226 11 N C -0.563 175.139 175.510 0.319 0.000 1.314 11 N CA 1.195 54.378 53.050 0.222 0.000 0.887 11 N CB 1.004 39.558 38.487 0.112 0.000 1.120 11 N HN -0.018 8.410 8.380 0.081 0.000 0.440 12 C N 0.642 120.033 119.300 0.152 0.000 2.341 12 C HA 0.089 4.437 4.460 -0.363 -0.106 0.338 12 C C -0.447 174.525 174.990 -0.030 0.000 1.257 12 C CA -1.397 57.564 59.018 -0.094 0.000 1.883 12 C CB -0.054 27.620 27.740 -0.110 0.000 2.334 12 C HN 0.328 8.640 8.230 0.137 0.000 0.524 13 A N 7.123 129.937 122.820 -0.011 0.000 1.930 13 A HA -0.194 4.098 4.320 -0.046 0.000 0.217 13 A C -0.052 177.509 177.584 -0.038 0.000 1.175 13 A CA 1.598 53.650 52.037 0.026 0.000 0.627 13 A CB 0.464 19.624 19.000 0.266 0.000 0.815 13 A HN 0.404 8.518 8.150 -0.059 0.000 0.443 14 A N -1.548 121.247 122.820 -0.041 0.000 2.614 14 A HA -0.270 3.868 4.320 -0.303 0.000 0.231 14 A C -0.526 176.945 177.584 -0.188 0.000 1.076 14 A CA 0.813 52.740 52.037 -0.184 0.000 0.767 14 A CB 0.305 19.160 19.000 -0.242 0.000 1.012 14 A HN -0.736 7.404 8.150 -0.017 0.000 0.512 15 A N 0.947 123.596 122.820 -0.285 0.000 2.303 15 A HA 0.123 4.372 4.320 -0.119 0.000 0.317 15 A C 0.803 178.339 177.584 -0.080 0.000 1.149 15 A CA -0.414 51.524 52.037 -0.164 0.000 0.822 15 A CB 0.711 19.602 19.000 -0.181 0.000 1.131 15 A HN 0.219 8.066 8.150 -0.505 0.000 0.493 16 G N 0.774 109.556 108.800 -0.030 0.000 2.225 16 G HA2 -0.277 3.689 3.960 0.010 0.000 0.267 16 G HA3 -0.277 3.695 3.960 0.019 0.000 0.267 16 G C -0.280 174.651 174.900 0.053 0.000 1.024 16 G CA 0.224 45.331 45.100 0.012 0.000 0.784 16 G HN 0.388 8.655 8.290 -0.039 0.000 0.507 17 C N -0.854 118.483 119.300 0.062 0.000 2.358 17 C HA 0.193 4.752 4.460 0.163 0.000 0.354 17 C C -1.024 174.025 174.990 0.098 0.000 1.183 17 C CA -0.852 58.243 59.018 0.129 0.000 2.150 17 C CB 0.779 28.634 27.740 0.191 0.000 2.361 17 C HN -0.247 7.974 8.230 0.027 0.025 0.535 18 A N 4.991 127.877 122.820 0.110 0.000 3.129 18 A HA 0.284 4.650 4.320 0.077 0.000 0.282 18 A C -1.494 176.154 177.584 0.107 0.000 0.948 18 A CA -0.394 51.695 52.037 0.087 0.000 1.027 18 A CB 0.517 19.555 19.000 0.064 0.000 1.123 18 A HN 0.163 8.392 8.150 0.131 0.000 0.485 19 T N 1.795 116.435 114.554 0.142 0.000 2.829 19 T HA 0.279 4.727 4.350 0.164 0.000 0.280 19 T C -0.703 174.127 174.700 0.216 0.000 0.999 19 T CA -0.358 61.854 62.100 0.187 0.000 0.983 19 T CB 2.078 71.091 68.868 0.242 0.000 0.968 19 T HN -0.534 7.792 8.240 0.143 0.000 0.446 20 T N -0.444 114.245 114.554 0.225 0.000 3.904 20 T HA 0.119 4.625 4.350 0.259 0.000 0.301 20 T C -2.044 172.824 174.700 0.280 0.000 0.910 20 T CA 0.201 62.438 62.100 0.229 0.000 1.207 20 T CB 1.307 70.274 68.868 0.164 0.000 1.036 20 T HN 0.294 8.663 8.240 0.215 0.000 0.462 21 Y N 0.215 120.558 120.300 0.071 0.000 2.110 21 Y HA 0.138 4.721 4.550 0.056 0.000 0.312 21 Y C -1.792 174.132 175.900 0.040 0.000 1.176 21 Y CA -0.945 57.184 58.100 0.048 0.000 1.670 21 Y CB 0.047 38.521 38.460 0.023 0.000 1.272 21 Y HN -0.433 7.968 8.280 0.201 0.000 0.393 22 N N 4.411 123.162 118.700 0.085 0.000 2.297 22 N HA 0.094 4.725 4.740 -0.182 0.000 0.204 22 N C -0.481 174.953 175.510 -0.127 0.000 1.036 22 N CA 1.534 54.535 53.050 -0.080 0.000 0.991 22 N CB 1.044 39.541 38.487 0.016 0.000 1.198 22 N HN 0.266 8.780 8.380 0.224 0.000 0.515 23 K N -4.383 116.052 120.400 0.058 0.000 3.124 23 K HA 0.025 4.453 4.320 0.180 0.000 0.239 23 K C -0.234 176.503 176.600 0.229 0.000 2.430 23 K CA 0.648 56.997 56.287 0.103 0.000 1.531 23 K CB 0.041 32.513 32.500 -0.046 0.000 2.699 23 K HN -0.384 7.930 8.250 0.108 0.000 0.516 24 H N -0.627 118.477 119.070 0.057 0.000 2.548 24 H HA 0.062 4.649 4.556 0.051 0.000 0.265 24 H C -0.402 174.961 175.328 0.058 0.000 0.969 24 H CA -0.326 55.752 56.048 0.050 0.000 1.155 24 H CB 0.526 30.306 29.762 0.030 0.000 1.394 24 H HN -0.155 8.208 8.280 0.137 0.000 0.570 25 I N 1.060 121.747 120.570 0.195 0.000 2.769 25 I HA -0.286 3.959 4.170 0.125 0.000 0.285 25 I C -0.006 176.188 176.117 0.128 0.000 1.173 25 I CA 0.986 62.375 61.300 0.148 0.000 1.389 25 I CB -0.618 37.478 38.000 0.160 0.000 1.404 25 I HN -0.322 7.942 8.210 0.194 0.063 0.544 26 N N 6.737 125.491 118.700 0.090 0.000 2.251 26 N HA 0.017 4.802 4.740 0.074 0.000 0.217 26 N C 0.260 175.817 175.510 0.078 0.000 1.124 26 N CA -0.442 52.649 53.050 0.067 0.000 0.843 26 N CB 0.077 38.579 38.487 0.026 0.000 1.024 26 N HN 0.038 8.464 8.380 0.077 0.000 0.501 27 I N 0.608 121.245 120.570 0.112 0.000 2.752 27 I HA -0.242 3.999 4.170 0.118 0.000 0.287 27 I C -0.801 175.423 176.117 0.179 0.000 1.188 27 I CA 0.769 62.159 61.300 0.151 0.000 1.427 27 I CB 0.593 38.715 38.000 0.202 0.000 1.365 27 I HN -0.630 7.564 8.210 0.121 0.089 0.585 28 S N 6.002 121.832 115.700 0.217 0.000 2.489 28 S HA 0.115 4.633 4.470 0.080 0.000 0.291 28 S C -0.806 173.894 174.600 0.166 0.000 1.151 28 S CA -1.258 57.025 58.200 0.138 0.000 1.082 28 S CB 1.220 64.520 63.200 0.166 0.000 1.019 28 S HN -0.076 8.381 8.310 0.244 0.000 0.492 29 F N 1.752 121.554 119.950 -0.246 0.000 2.404 29 F HA 0.155 4.393 4.527 -0.481 0.000 0.359 29 F C -1.039 174.611 175.800 -0.249 0.000 1.134 29 F CA -1.349 56.326 58.000 -0.542 0.000 1.160 29 F CB 0.205 38.579 39.000 -1.043 0.000 1.186 29 F HN 0.207 8.441 8.300 -0.110 0.000 0.526 30 H N 7.747 126.978 119.070 0.268 0.000 2.685 30 H HA 0.314 4.817 4.556 -0.090 0.000 0.307 30 H C 0.053 175.625 175.328 0.408 0.000 1.017 30 H CA -0.978 55.151 56.048 0.136 0.000 1.237 30 H CB 1.151 30.891 29.762 -0.036 0.000 1.409 30 H HN -0.306 8.491 8.280 0.861 0.000 0.488 31 R N 4.322 125.065 120.500 0.405 0.000 3.213 31 R HA -0.148 4.794 4.340 0.710 -0.176 0.284 31 R C -0.833 175.632 176.300 0.275 0.000 1.096 31 R CA 0.279 56.667 56.100 0.480 0.000 1.168 31 R CB 0.203 30.709 30.300 0.343 0.000 1.133 31 R HN 0.060 8.473 8.270 0.238 0.000 0.540 32 F N -0.991 118.967 119.950 0.014 0.000 2.410 32 F HA 0.031 4.002 4.527 -0.926 0.000 0.334 32 F C -1.332 174.122 175.800 -0.576 0.000 1.134 32 F CA -1.744 56.008 58.000 -0.414 0.000 1.227 32 F CB -0.341 38.589 39.000 -0.116 0.000 1.194 32 F HN -0.393 8.349 8.300 0.737 0.000 0.571 33 P HA 0.049 4.241 4.420 -0.381 0.000 0.271 33 P C -0.888 176.277 177.300 -0.224 0.000 1.216 33 P CA -0.814 61.990 63.100 -0.493 0.000 0.771 33 P CB 1.012 32.354 31.700 -0.598 0.000 0.864 34 L N 0.187 121.327 121.223 -0.138 0.000 2.465 34 L HA -0.063 4.237 4.340 -0.068 0.000 0.224 34 L C 0.723 177.551 176.870 -0.069 0.000 1.145 34 L CA 0.014 54.806 54.840 -0.080 0.000 0.834 34 L CB -0.493 41.533 42.059 -0.056 0.000 0.944 34 L HN 0.191 8.338 8.230 -0.139 0.000 0.451 35 D N -0.992 119.359 120.400 -0.081 0.000 2.302 35 D HA 0.233 4.850 4.640 -0.037 0.000 0.248 35 D C -0.760 175.515 176.300 -0.041 0.000 1.094 35 D CA -1.967 52.003 54.000 -0.050 0.000 0.897 35 D CB 2.360 43.137 40.800 -0.038 0.000 1.200 35 D HN -0.577 7.658 8.370 -0.114 0.067 0.429 36 P HA -0.129 4.282 4.420 -0.016 0.000 0.217 36 P C 1.415 178.722 177.300 0.012 0.000 1.151 36 P CA 2.137 65.232 63.100 -0.009 0.000 0.828 36 P CB 0.529 32.224 31.700 -0.008 0.000 0.788 37 K N -1.334 119.078 120.400 0.019 0.000 2.032 37 K HA -0.349 3.997 4.320 0.043 0.000 0.209 37 K C 2.198 178.845 176.600 0.079 0.000 1.048 37 K CA 3.781 60.094 56.287 0.044 0.000 0.927 37 K CB -0.724 31.800 32.500 0.041 0.000 0.712 37 K HN 0.057 8.313 8.250 0.010 0.000 0.441 38 R N -3.074 117.468 120.500 0.070 0.000 2.075 38 R HA -0.084 4.406 4.340 0.250 0.000 0.220 38 R C 1.887 178.251 176.300 0.106 0.000 1.118 38 R CA 1.749 57.931 56.100 0.137 0.000 0.986 38 R CB -0.851 29.489 30.300 0.066 0.000 0.884 38 R HN -0.274 8.013 8.270 0.028 0.000 0.439 39 R N 0.509 120.991 120.500 -0.030 0.000 2.162 39 R HA -0.452 3.873 4.340 -0.026 0.000 0.245 39 R C 2.035 178.420 176.300 0.142 0.000 1.129 39 R CA 3.931 60.039 56.100 0.013 0.000 0.940 39 R CB -0.329 29.957 30.300 -0.023 0.000 0.875 39 R HN 0.431 8.560 8.270 -0.061 0.104 0.437 40 K N -3.161 117.296 120.400 0.095 0.000 2.097 40 K HA -0.326 4.024 4.320 0.050 0.000 0.206 40 K C 2.286 178.990 176.600 0.173 0.000 1.049 40 K CA 3.422 59.764 56.287 0.092 0.000 0.933 40 K CB -0.375 32.156 32.500 0.052 0.000 0.717 40 K HN -0.582 7.704 8.250 0.060 0.000 0.442 41 E N 0.068 120.405 120.200 0.228 0.000 2.023 41 E HA -0.305 4.159 4.350 0.190 0.000 0.196 41 E C 2.230 179.054 176.600 0.373 0.000 1.003 41 E CA 2.863 59.425 56.400 0.271 0.000 0.809 41 E CB -0.650 29.223 29.700 0.289 0.000 0.755 41 E HN -0.761 7.633 8.360 0.204 0.089 0.449 42 W N -1.577 119.813 121.300 0.150 0.000 2.304 42 W HA -0.407 4.335 4.660 0.136 0.000 0.315 42 W C 2.723 179.434 176.519 0.319 0.000 1.233 42 W CA 4.497 61.949 57.345 0.178 0.000 1.261 42 W CB -0.602 28.890 29.460 0.054 0.000 1.150 42 W HN 0.600 9.276 8.180 0.828 0.000 0.494 43 V N -0.536 119.719 119.914 0.568 0.000 2.548 43 V HA -0.555 3.922 4.120 0.595 0.000 0.249 43 V C 1.333 177.562 176.094 0.224 0.000 1.055 43 V CA 4.775 67.296 62.300 0.370 0.000 1.065 43 V CB -0.162 31.644 31.823 -0.027 0.000 0.681 43 V HN -0.588 7.919 8.190 0.532 0.002 0.462 44 R N -0.967 119.642 120.500 0.183 0.000 2.236 44 R HA -0.191 4.190 4.340 0.069 0.000 0.208 44 R C 1.622 177.988 176.300 0.110 0.000 1.036 44 R CA 1.729 57.895 56.100 0.110 0.000 1.001 44 R CB -0.377 29.980 30.300 0.095 0.000 0.896 44 R HN -0.036 8.162 8.270 0.218 0.202 0.464 45 L N -1.943 119.398 121.223 0.196 0.000 2.221 45 L HA -0.015 4.468 4.340 0.239 0.000 0.202 45 L C 1.656 178.590 176.870 0.108 0.000 1.074 45 L CA 2.244 57.251 54.840 0.279 0.000 0.795 45 L CB 0.633 42.919 42.059 0.378 0.000 0.960 45 L HN -0.077 8.070 8.230 0.254 0.236 0.458 46 V N -1.819 118.094 119.914 -0.001 0.000 2.794 46 V HA -0.331 2.562 4.120 -2.046 0.000 0.260 46 V C -0.601 175.234 176.094 -0.432 0.000 1.103 46 V CA 1.676 63.613 62.300 -0.605 0.000 1.125 46 V CB 0.040 31.857 31.823 -0.010 0.000 0.702 46 V HN -0.008 8.229 8.190 0.262 0.110 0.494 47 R N -3.616 116.762 120.500 -0.204 0.000 2.992 47 R HA -0.332 3.915 4.340 -0.154 0.000 0.263 47 R C -1.103 175.123 176.300 -0.124 0.000 0.902 47 R CA 1.225 57.198 56.100 -0.211 0.000 0.667 47 R CB -2.529 27.524 30.300 -0.412 0.000 1.504 47 R HN -0.399 7.746 8.270 -0.090 0.071 0.489 48 R N 0.426 120.935 120.500 0.015 0.000 2.837 48 R HA 0.114 4.438 4.340 -0.026 0.000 0.245 48 R C -1.184 175.212 176.300 0.159 0.000 1.712 48 R CA -0.631 55.501 56.100 0.053 0.000 1.539 48 R CB 1.353 31.665 30.300 0.019 0.000 1.490 48 R HN 0.100 8.416 8.270 0.077 0.000 0.667 49 K N -0.080 120.363 120.400 0.071 0.000 1.929 49 K HA -0.405 3.935 4.320 0.033 0.000 0.545 49 K C -1.529 175.136 176.600 0.108 0.000 1.695 49 K CA 1.134 57.467 56.287 0.075 0.000 1.020 49 K CB -0.460 32.085 32.500 0.076 0.000 1.614 49 K HN -0.043 8.216 8.250 0.015 0.000 0.730 50 N N 1.270 120.012 118.700 0.070 0.000 2.375 50 N HA 0.018 4.757 4.740 -0.002 0.000 0.220 50 N C -0.103 175.411 175.510 0.007 0.000 1.170 50 N CA -0.676 52.387 53.050 0.021 0.000 0.833 50 N CB -0.173 38.314 38.487 0.001 0.000 1.069 50 N HN -0.037 8.377 8.380 0.057 0.000 0.479 51 F N 1.100 121.041 119.950 -0.015 0.000 2.633 51 F HA -0.230 4.278 4.527 -0.031 0.000 0.338 51 F C -1.788 173.985 175.800 -0.046 0.000 1.206 51 F CA 0.890 58.873 58.000 -0.028 0.000 1.378 51 F CB 0.566 39.550 39.000 -0.026 0.000 1.116 51 F HN -0.652 7.699 8.300 0.296 0.128 0.615 52 V N 2.804 122.448 119.914 -0.450 0.000 2.876 52 V HA 0.272 3.811 4.120 -0.969 0.000 0.312 52 V C -2.219 173.654 176.094 -0.369 0.000 1.085 52 V CA -3.265 58.660 62.300 -0.626 0.000 0.945 52 V CB 3.928 35.596 31.823 -0.259 0.000 1.017 52 V HN -0.046 8.251 8.190 0.177 0.000 0.428 53 P HA 0.018 4.308 4.420 -0.216 0.000 0.269 53 P C -1.366 175.841 177.300 -0.155 0.000 1.252 53 P CA -0.022 62.852 63.100 -0.376 0.000 0.780 53 P CB -0.133 31.150 31.700 -0.694 0.000 0.829 54 G N 2.101 110.867 108.800 -0.057 0.000 2.659 54 G HA2 0.037 3.961 3.960 -0.060 0.000 0.197 54 G HA3 0.037 3.972 3.960 -0.041 0.000 0.197 54 G C -0.807 174.052 174.900 -0.068 0.000 1.099 54 G CA 0.251 45.319 45.100 -0.053 0.000 0.759 54 G HN 0.214 8.503 8.290 -0.001 0.000 0.715 55 K N -1.722 118.632 120.400 -0.077 0.000 2.610 55 K HA 0.114 4.364 4.320 -0.117 0.000 0.267 55 K C -1.770 174.755 176.600 -0.124 0.000 0.943 55 K CA 0.008 56.174 56.287 -0.202 0.000 0.862 55 K CB 2.276 34.516 32.500 -0.433 0.000 1.376 55 K HN -0.454 7.780 8.250 -0.028 0.000 0.412 56 H N -3.516 115.634 119.070 0.134 0.000 3.047 56 H HA -0.180 4.485 4.556 0.182 0.000 0.263 56 H C -1.304 174.188 175.328 0.273 0.000 1.168 56 H CA 0.954 57.108 56.048 0.176 0.000 1.152 56 H CB -1.432 28.399 29.762 0.114 0.000 1.278 56 H HN 0.361 8.660 8.280 0.031 0.000 0.339 57 T N -1.802 112.985 114.554 0.387 0.000 2.794 57 T HA 0.059 4.693 4.350 0.473 0.000 0.304 57 T C -1.628 173.607 174.700 0.892 0.000 0.973 57 T CA -0.107 62.301 62.100 0.513 0.000 0.972 57 T CB -0.624 68.322 68.868 0.130 0.000 0.952 57 T HN -0.393 7.958 8.240 0.286 0.060 0.509 58 F N 6.422 126.780 119.950 0.680 0.000 2.643 58 F HA 0.438 5.352 4.527 0.645 0.000 0.314 58 F C -3.640 172.475 175.800 0.526 0.000 1.096 58 F CA -1.826 56.530 58.000 0.594 0.000 0.953 58 F CB 3.190 42.481 39.000 0.485 0.000 1.345 58 F HN -0.346 8.338 8.300 0.640 0.000 0.468 59 L N -0.926 120.354 121.223 0.095 0.000 2.381 59 L HA 0.514 4.646 4.340 -0.346 0.000 0.268 59 L C -0.480 176.559 176.870 0.282 0.000 0.997 59 L CA -1.984 52.842 54.840 -0.023 0.000 0.818 59 L CB 4.525 46.787 42.059 0.337 0.000 1.310 59 L HN -0.424 8.280 8.230 0.789 0.000 0.416 60 C N 1.307 120.776 119.300 0.283 0.000 2.657 60 C HA 0.132 5.032 4.460 0.732 0.000 0.404 60 C C 1.928 177.137 174.990 0.365 0.000 1.291 60 C CA 0.254 59.514 59.018 0.403 0.000 2.218 60 C CB 0.033 27.843 27.740 0.117 0.000 2.687 60 C HN 0.639 9.038 8.230 0.282 0.000 0.634 61 S N 1.899 117.787 115.700 0.313 0.000 2.607 61 S HA -0.243 4.456 4.470 0.382 0.000 0.224 61 S C 0.543 175.200 174.600 0.094 0.000 0.969 61 S CA 1.837 60.188 58.200 0.252 0.000 0.927 61 S CB -0.160 63.116 63.200 0.126 0.000 0.772 61 S HN 0.570 9.078 8.310 0.330 0.000 0.533 62 K N -2.335 118.024 120.400 -0.068 0.000 2.262 62 K HA -0.066 4.186 4.320 -0.112 0.000 0.200 62 K C 0.464 176.914 176.600 -0.249 0.000 1.049 62 K CA 1.538 57.704 56.287 -0.202 0.000 0.979 62 K CB 0.018 32.344 32.500 -0.291 0.000 0.773 62 K HN -0.012 8.063 8.250 -0.106 0.111 0.474 63 H N -3.712 115.336 119.070 -0.038 0.000 2.548 63 H HA 0.074 4.416 4.556 -0.357 0.000 0.268 63 H C -0.706 174.274 175.328 -0.580 0.000 0.975 63 H CA 0.629 56.436 56.048 -0.401 0.000 1.195 63 H CB 0.551 29.893 29.762 -0.699 0.000 1.397 63 H HN -0.784 7.282 8.280 -0.357 0.000 0.572 64 F N -2.980 116.867 119.950 -0.172 0.000 2.425 64 F HA 0.021 4.417 4.527 -0.218 0.000 0.331 64 F C -0.011 175.743 175.800 -0.077 0.000 1.085 64 F CA -1.099 56.828 58.000 -0.122 0.000 1.028 64 F CB 1.263 40.299 39.000 0.061 0.000 1.177 64 F HN -0.804 7.509 8.300 0.289 0.160 0.487 65 E N 1.880 122.138 120.200 0.096 0.000 2.472 65 E HA -0.383 3.955 4.350 -0.019 0.000 0.200 65 E C 0.877 177.502 176.600 0.041 0.000 1.046 65 E CA 2.253 58.673 56.400 0.033 0.000 0.871 65 E CB -0.002 29.707 29.700 0.015 0.000 0.806 65 E HN 0.700 9.107 8.360 0.079 0.000 0.533 66 A N -3.198 119.690 122.820 0.115 0.000 2.079 66 A HA -0.434 3.570 4.320 -0.526 0.000 0.230 66 A C 1.032 178.658 177.584 0.071 0.000 0.537 66 A CA 2.141 54.098 52.037 -0.134 0.000 1.134 66 A CB -2.387 16.453 19.000 -0.267 0.000 1.423 66 A HN 0.324 8.564 8.150 0.309 0.095 0.706 67 S N 1.710 117.450 115.700 0.066 0.000 2.465 67 S HA -0.253 4.246 4.470 0.048 0.000 0.241 67 S C -0.055 174.632 174.600 0.145 0.000 1.000 67 S CA 2.849 61.095 58.200 0.077 0.000 0.964 67 S CB -0.010 63.214 63.200 0.040 0.000 0.763 67 S HN 0.204 8.419 8.310 0.033 0.115 0.512 68 C N -1.256 118.183 119.300 0.232 0.000 2.576 68 C HA 0.111 4.643 4.460 0.120 0.000 0.267 68 C C -0.209 174.872 174.990 0.152 0.000 1.364 68 C CA -0.410 58.719 59.018 0.185 0.000 1.723 68 C CB -0.780 27.074 27.740 0.190 0.000 1.778 68 C HN -0.336 7.991 8.230 0.279 0.071 0.572 69 F N -0.035 119.883 119.950 -0.054 0.000 2.291 69 F HA -0.076 4.523 4.527 -0.121 -0.145 0.305 69 F C 0.553 176.326 175.800 -0.045 0.000 1.171 69 F CA 0.086 58.032 58.000 -0.089 0.000 1.090 69 F CB 0.989 39.916 39.000 -0.122 0.000 1.436 69 F HN 0.212 8.612 8.300 0.503 0.202 0.509 70 D N 1.111 121.601 120.400 0.150 0.000 3.139 70 D HA 0.186 4.862 4.640 0.061 0.000 0.268 70 D C -0.117 176.234 176.300 0.085 0.000 1.322 70 D CA -0.973 53.075 54.000 0.079 0.000 0.940 70 D CB -1.766 39.056 40.800 0.037 0.000 1.050 70 D HN 0.230 8.672 8.370 0.184 0.039 0.503 71 L N -4.932 116.343 121.223 0.087 0.000 2.298 71 L HA 0.465 5.249 4.340 0.047 -0.416 0.209 71 L C 1.695 178.583 176.870 0.030 0.000 1.084 71 L CA 1.077 55.947 54.840 0.050 0.000 0.816 71 L CB 0.066 42.142 42.059 0.029 0.000 0.967 71 L HN -0.897 7.334 8.230 0.105 0.062 0.460 72 T N 1.950 116.523 114.554 0.032 0.000 2.795 72 T HA -0.380 3.979 4.350 0.016 0.000 0.266 72 T C 0.763 175.472 174.700 0.016 0.000 1.056 72 T CA 3.394 65.507 62.100 0.021 0.000 1.141 72 T CB -0.193 68.688 68.868 0.022 0.000 0.840 72 T HN 0.016 8.282 8.240 0.043 0.000 0.493 73 G N -1.379 107.433 108.800 0.019 0.000 4.959 73 G HA2 0.132 4.099 3.960 0.011 0.000 0.297 73 G HA3 0.132 4.101 3.960 0.014 0.000 0.297 73 G C -1.707 173.202 174.900 0.014 0.000 1.351 73 G CA -0.434 44.675 45.100 0.014 0.000 1.016 73 G HN -0.371 7.881 8.290 0.025 0.053 0.592 74 Q N -1.246 118.562 119.800 0.013 0.000 0.647 74 Q HA -0.384 3.960 4.340 0.008 0.000 0.152 74 Q C -0.548 175.464 176.000 0.020 0.000 1.120 74 Q CA 0.912 56.722 55.803 0.012 0.000 0.199 74 Q CB -0.153 28.590 28.738 0.009 0.000 5.568 74 Q HN 0.154 8.431 8.270 0.012 0.000 0.288 75 T N -1.138 113.426 114.554 0.017 0.000 0.560 75 T HA -0.439 3.922 4.350 0.018 0.000 0.774 75 T C -1.088 173.639 174.700 0.044 0.000 0.992 75 T CA 2.323 64.439 62.100 0.026 0.000 4.074 75 T CB 0.095 68.982 68.868 0.031 0.000 2.302 75 T HN -0.025 8.221 8.240 0.010 0.000 0.398 76 R N -0.025 120.525 120.500 0.083 0.000 3.189 76 R HA 0.029 4.472 4.340 0.153 -0.011 0.222 76 R C -2.431 174.058 176.300 0.315 0.000 1.735 76 R CA 0.223 56.417 56.100 0.157 0.000 1.129 76 R CB 0.824 31.156 30.300 0.053 0.000 1.549 76 R HN 0.153 8.472 8.270 0.083 0.000 0.525 77 R N 2.400 123.034 120.500 0.223 0.000 2.338 77 R HA 0.191 4.718 4.340 0.311 0.000 0.317 77 R C -1.276 174.942 176.300 -0.137 0.000 0.968 77 R CA -1.586 54.604 56.100 0.151 0.000 0.849 77 R CB 1.505 31.842 30.300 0.062 0.000 1.128 77 R HN -0.347 8.044 8.270 0.151 -0.031 0.448 78 L N 4.806 125.634 121.223 -0.659 0.000 2.700 78 L HA -0.166 2.988 4.340 -1.976 0.000 0.272 78 L C -0.359 176.222 176.870 -0.483 0.000 1.176 78 L CA 0.325 54.394 54.840 -1.287 0.000 0.961 78 L CB -0.406 40.692 42.059 -1.603 0.000 1.249 78 L HN 0.493 8.472 8.230 -0.419 0.000 0.487 79 K N 7.527 127.725 120.400 -0.337 0.000 2.448 79 K HA -0.133 4.126 4.320 -0.101 0.000 0.278 79 K C 1.717 178.267 176.600 -0.083 0.000 1.009 79 K CA 0.981 57.190 56.287 -0.130 0.000 0.995 79 K CB 0.460 32.927 32.500 -0.054 0.000 0.917 79 K HN -0.479 7.531 8.250 -0.400 0.000 0.481 80 M N 1.009 120.571 119.600 -0.062 0.000 2.629 80 M HA -0.244 4.177 4.480 -0.099 0.000 0.257 80 M C 0.421 176.713 176.300 -0.014 0.000 1.071 80 M CA 2.672 57.935 55.300 -0.062 0.000 1.077 80 M CB -0.247 32.315 32.600 -0.063 0.000 1.423 80 M HN 0.581 8.836 8.290 -0.059 0.000 0.508 81 D N -3.055 117.358 120.400 0.022 0.000 2.463 81 D HA 0.197 4.872 4.640 0.058 0.000 0.224 81 D C -1.156 175.213 176.300 0.115 0.000 1.174 81 D CA -0.559 53.475 54.000 0.058 0.000 0.829 81 D CB 0.435 41.257 40.800 0.036 0.000 0.993 81 D HN -0.186 8.095 8.370 0.005 0.092 0.497 82 A N -0.907 122.019 122.820 0.176 0.000 2.261 82 A HA 0.615 5.038 4.320 0.173 0.000 0.323 82 A C -2.264 175.603 177.584 0.472 0.000 1.107 82 A CA -1.287 50.898 52.037 0.247 0.000 0.883 82 A CB 1.691 20.794 19.000 0.172 0.000 1.251 82 A HN -0.271 7.811 8.150 0.155 0.161 0.502 83 V N -6.416 113.672 119.914 0.290 0.000 3.167 83 V HA 0.308 4.430 4.120 0.005 0.000 0.293 83 V C -2.413 173.415 176.094 -0.444 0.000 1.379 83 V CA -3.489 58.825 62.300 0.025 0.000 1.019 83 V CB 1.501 33.391 31.823 0.112 0.000 1.115 83 V HN 0.092 8.400 8.190 0.198 0.000 0.442 84 P HA 0.198 3.696 4.420 -1.537 0.000 0.266 84 P C -0.502 176.400 177.300 -0.662 0.000 1.419 84 P CA -0.300 62.027 63.100 -1.288 0.000 1.112 84 P CB -0.948 29.712 31.700 -1.733 0.000 1.438 85 T N 1.558 115.848 114.554 -0.439 0.000 3.051 85 T HA -0.231 4.021 4.350 -0.164 0.000 0.269 85 T C 0.485 175.040 174.700 -0.242 0.000 1.127 85 T CA 1.351 63.309 62.100 -0.236 0.000 1.107 85 T CB 0.256 69.038 68.868 -0.144 0.000 0.898 85 T HN -0.070 7.910 8.240 -0.433 0.000 0.517 86 I N -4.324 116.010 120.570 -0.393 0.000 3.516 86 I HA 0.226 4.242 4.170 -0.257 0.000 0.302 86 I C -2.239 173.606 176.117 -0.453 0.000 1.143 86 I CA -1.136 59.958 61.300 -0.342 0.000 1.003 86 I CB 1.917 39.758 38.000 -0.265 0.000 1.347 86 I HN -0.741 7.056 8.210 -0.571 0.071 0.486 87 F N -3.912 115.834 119.950 -0.340 0.000 2.782 87 F HA -0.004 4.402 4.527 -0.202 0.000 0.452 87 F C -1.483 174.099 175.800 -0.363 0.000 0.911 87 F CA 0.481 58.282 58.000 -0.331 0.000 0.631 87 F CB 2.024 40.852 39.000 -0.287 0.000 1.570 87 F HN -0.020 8.133 8.300 -0.246 0.000 0.481 88 D N 0.079 120.267 120.400 -0.353 0.000 2.697 88 D HA -0.350 4.081 4.640 -0.349 0.000 0.235 88 D C -0.877 175.318 176.300 -0.176 0.000 1.167 88 D CA 1.163 54.997 54.000 -0.276 0.000 0.656 88 D CB -1.439 39.307 40.800 -0.089 0.000 1.025 88 D HN 0.199 8.285 8.370 -0.473 0.000 0.419 89 F N -6.658 113.317 119.950 0.042 0.000 2.804 89 F HA 0.025 4.529 4.527 -0.037 0.000 0.303 89 F C 0.307 176.097 175.800 -0.018 0.000 1.154 89 F CA -2.794 55.191 58.000 -0.024 0.000 1.401 89 F CB -1.551 37.397 39.000 -0.087 0.000 1.106 89 F HN -0.340 7.061 8.300 -1.498 0.000 0.568 90 C N 0.676 120.115 119.300 0.231 0.000 2.272 90 C HA -0.336 4.216 4.460 0.155 0.000 0.207 90 C C 0.297 175.432 174.990 0.240 0.000 1.209 90 C CA -0.192 58.940 59.018 0.190 0.000 2.807 90 C CB -0.205 27.590 27.740 0.092 0.000 1.686 90 C HN -0.042 8.101 8.230 0.021 0.100 0.301 91 T N 1.798 116.565 114.554 0.354 0.000 2.493 91 T HA -0.324 4.104 4.350 0.131 0.000 0.256 91 T C 0.254 175.030 174.700 0.128 0.000 1.195 91 T CA 2.599 64.857 62.100 0.264 0.000 1.183 91 T CB 0.123 69.205 68.868 0.356 0.000 0.863 91 T HN 0.220 8.730 8.240 0.451 0.000 0.418 92 H N -4.252 114.853 119.070 0.059 0.000 2.010 92 H HA 0.155 4.727 4.556 0.027 0.000 0.175 92 H C 0.130 175.478 175.328 0.034 0.000 0.966 92 H CA 1.144 57.212 56.048 0.034 0.000 1.080 92 H CB 2.459 32.234 29.762 0.021 0.000 1.072 92 H HN 0.152 8.631 8.280 0.332 0.000 0.373 93 I N -6.360 114.321 120.570 0.184 0.000 4.547 93 I HA 0.116 4.336 4.170 0.083 0.000 0.303 93 I C -0.302 175.861 176.117 0.078 0.000 1.188 93 I CA 0.519 61.879 61.300 0.101 0.000 1.320 93 I CB 1.297 39.345 38.000 0.079 0.000 1.495 93 I HN 0.066 8.403 8.210 0.212 0.000 0.462 94 S N -0.608 115.139 115.700 0.077 0.000 1.946 94 S HA -0.054 4.451 4.470 0.059 0.000 0.223 94 S C 0.649 175.278 174.600 0.048 0.000 0.832 94 S CA 0.084 58.318 58.200 0.055 0.000 1.453 94 S CB 0.878 64.099 63.200 0.035 0.000 0.947 94 S HN -0.242 8.121 8.310 0.088 0.000 0.408 95 G N 4.571 113.390 108.800 0.033 0.000 2.690 95 G HA2 0.067 4.031 3.960 0.008 0.000 0.239 95 G HA3 0.067 4.014 3.960 -0.021 0.000 0.239 95 G C -1.457 173.454 174.900 0.018 0.000 1.233 95 G CA -0.877 44.227 45.100 0.007 0.000 0.847 95 G HN -0.336 7.974 8.290 0.034 0.000 0.588 96 P HA 0.112 4.566 4.420 0.056 0.000 0.306 96 P C -0.845 176.458 177.300 0.005 0.000 1.301 96 P CA -0.597 62.517 63.100 0.024 0.000 0.744 96 P CB 1.260 32.968 31.700 0.014 0.000 1.400 97 S N -2.057 113.653 115.700 0.017 0.000 2.348 97 S HA -0.226 4.247 4.470 0.006 0.000 0.219 97 S C 0.993 175.572 174.600 -0.036 0.000 1.033 97 S CA 1.498 59.698 58.200 0.001 0.000 0.974 97 S CB 0.016 63.226 63.200 0.017 0.000 0.868 97 S HN 0.012 8.341 8.310 0.031 0.000 0.459 98 S N 0.173 115.859 115.700 -0.023 0.000 4.159 98 S HA -0.365 4.095 4.470 -0.018 0.000 0.538 98 S C 0.316 174.898 174.600 -0.030 0.000 1.759 98 S CA 0.736 58.919 58.200 -0.029 0.000 4.135 98 S CB -0.760 62.413 63.200 -0.045 0.000 0.922 98 S HN -0.108 8.197 8.310 -0.008 0.000 0.455 99 G N 0.000 108.772 108.800 -0.046 0.000 5.446 99 G HA2 0.000 nan 3.960 nan 0.000 0.244 99 G HA3 0.000 3.947 3.960 -0.022 0.000 0.244 99 G CA 0.000 45.080 45.100 -0.033 0.000 0.502 99 G HN 0.000 8.248 8.290 -0.070 0.000 0.925