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 2ibz_1_Y DATA FIRST_RESID 1 DATA SEQUENCE DIELTQTPVS LAASLGDRVT IScRASQDIN NFLNWYQQKP DGTIKLLIYY DATA SEQUENCE TSRLHAGVPS RFSGSGSGTD YSLTISNLEP EDIATYFcQH HIKFPWTFGA DATA SEQUENCE GTKLEIK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.326 176.300 0.043 0.000 2.045 1 D CA 0.000 54.041 54.000 0.068 0.000 0.868 1 D CB 0.000 40.850 40.800 0.083 0.000 0.688 2 I N 1.475 122.059 120.570 0.023 0.000 2.713 2 I HA 0.430 4.600 4.170 0.000 0.000 0.300 2 I C 0.455 176.587 176.117 0.026 0.000 1.009 2 I CA -0.212 61.048 61.300 -0.066 0.000 1.305 2 I CB 0.753 38.530 38.000 -0.371 0.000 1.430 2 I HN 0.317 8.527 8.210 -0.000 0.000 0.546 3 E N 4.419 124.629 120.200 0.016 0.000 2.304 3 E HA 0.633 4.983 4.350 0.000 0.000 0.277 3 E C -1.791 174.844 176.600 0.059 0.000 0.898 3 E CA -0.882 55.562 56.400 0.073 0.000 0.764 3 E CB 1.451 31.195 29.700 0.074 0.000 1.216 3 E HN 0.187 8.547 8.360 -0.000 0.000 0.419 4 L N 1.659 122.935 121.223 0.089 0.000 2.375 4 L HA 0.504 4.844 4.340 0.000 0.000 0.268 4 L C 0.042 176.958 176.870 0.077 0.000 1.058 4 L CA -0.247 54.636 54.840 0.072 0.000 0.803 4 L CB 1.867 43.961 42.059 0.058 0.000 1.212 4 L HN 0.703 8.933 8.230 -0.000 0.000 0.451 5 T N 1.257 115.853 114.554 0.070 0.000 3.009 5 T HA 0.294 4.644 4.350 0.000 0.000 0.346 5 T C -0.464 174.281 174.700 0.076 0.000 1.092 5 T CA -0.562 61.579 62.100 0.069 0.000 1.080 5 T CB 0.516 69.419 68.868 0.058 0.000 1.037 5 T HN 0.408 8.648 8.240 -0.000 0.000 0.487 6 Q N 2.180 122.027 119.800 0.078 0.000 2.307 6 Q HA 0.386 4.726 4.340 0.000 0.000 0.261 6 Q C 0.092 176.141 176.000 0.082 0.000 1.051 6 Q CA -0.032 55.827 55.803 0.092 0.000 0.911 6 Q CB 0.788 29.575 28.738 0.082 0.000 1.227 6 Q HN 0.508 8.778 8.270 -0.000 0.000 0.418 7 T N 3.444 118.053 114.554 0.092 0.000 2.893 7 T HA 0.495 4.845 4.350 0.000 0.000 0.293 7 T C -2.605 172.135 174.700 0.067 0.000 1.027 7 T CA -2.166 59.974 62.100 0.066 0.000 0.988 7 T CB 1.481 70.380 68.868 0.053 0.000 1.043 7 T HN 0.285 8.525 8.240 -0.000 0.000 0.461 8 P HA 0.230 4.650 4.420 -0.000 0.000 0.272 8 P C -0.658 176.663 177.300 0.034 0.000 1.223 8 P CA -0.308 62.810 63.100 0.030 0.000 0.784 8 P CB 0.628 32.337 31.700 0.016 0.000 0.923 9 V N 2.202 122.133 119.914 0.028 0.000 2.368 9 V HA 0.054 4.174 4.120 0.000 0.000 0.266 9 V C 0.754 176.861 176.094 0.020 0.000 1.045 9 V CA -0.009 62.306 62.300 0.025 0.000 0.899 9 V CB -0.317 31.521 31.823 0.025 0.000 1.006 9 V HN 0.771 8.961 8.190 -0.000 0.000 0.470 10 S N 3.520 119.233 115.700 0.020 0.000 3.572 10 S HA -0.170 4.300 4.470 0.000 0.000 0.394 10 S C -0.400 174.212 174.600 0.021 0.000 0.923 10 S CA 0.176 58.389 58.200 0.023 0.000 1.291 10 S CB -0.996 62.217 63.200 0.021 0.000 0.914 10 S HN 0.624 8.934 8.310 -0.000 0.000 0.545 11 L N 1.432 122.665 121.223 0.017 0.000 2.325 11 L HA 0.830 5.170 4.340 0.000 0.000 0.279 11 L C 0.329 177.203 176.870 0.007 0.000 1.054 11 L CA 0.274 55.119 54.840 0.008 0.000 0.804 11 L CB 1.170 43.229 42.059 0.000 0.000 1.200 11 L HN 0.464 8.694 8.230 -0.000 0.000 0.436 12 A N 3.312 126.136 122.820 0.005 0.000 2.261 12 A HA 0.999 5.319 4.320 0.000 0.000 0.323 12 A C -0.542 177.038 177.584 -0.006 0.000 1.107 12 A CA 0.186 52.226 52.037 0.005 0.000 0.883 12 A CB 1.156 20.162 19.000 0.010 0.000 1.251 12 A HN 1.138 9.288 8.150 -0.000 0.000 0.502 13 A N -0.755 122.061 122.820 -0.007 0.000 2.593 13 A HA 0.777 5.097 4.320 0.000 0.000 0.304 13 A C 0.183 177.760 177.584 -0.011 0.000 1.233 13 A CA 0.081 52.108 52.037 -0.016 0.000 0.661 13 A CB -0.020 18.962 19.000 -0.031 0.000 1.338 13 A HN 0.986 9.136 8.150 -0.000 0.000 0.495 14 S N -1.207 114.483 115.700 -0.017 0.000 2.552 14 S HA 0.426 4.896 4.470 0.000 0.000 0.271 14 S C 0.483 175.077 174.600 -0.011 0.000 1.168 14 S CA -0.199 57.993 58.200 -0.012 0.000 1.026 14 S CB -0.022 63.169 63.200 -0.015 0.000 1.120 14 S HN 0.499 8.809 8.310 -0.000 0.000 0.514 15 L N 1.157 122.375 121.223 -0.009 0.000 2.645 15 L HA 0.385 4.725 4.340 0.000 0.000 0.234 15 L C 0.952 177.814 176.870 -0.012 0.000 1.165 15 L CA 0.346 55.183 54.840 -0.005 0.000 0.944 15 L CB -0.460 41.598 42.059 -0.001 0.000 1.149 15 L HN 0.774 9.004 8.230 -0.000 0.000 0.446 16 G N -0.054 108.732 108.800 -0.023 0.000 3.100 16 G HA2 0.347 4.307 3.960 0.000 0.000 0.233 16 G HA3 0.347 4.307 3.960 0.000 0.000 0.233 16 G C -1.552 173.322 174.900 -0.042 0.000 3.794 16 G CA -0.538 44.542 45.100 -0.033 0.000 0.453 16 G HN 0.093 8.383 8.290 -0.000 0.000 0.329 17 D N 0.024 120.390 120.400 -0.057 0.000 2.683 17 D HA 0.444 5.084 4.640 0.000 0.000 0.246 17 D C 0.139 176.387 176.300 -0.088 0.000 1.238 17 D CA -1.057 52.905 54.000 -0.063 0.000 0.759 17 D CB 0.938 41.708 40.800 -0.049 0.000 1.349 17 D HN 0.483 8.853 8.370 -0.000 0.000 0.426 18 R N -0.397 120.048 120.500 -0.090 0.000 2.756 18 R HA 0.532 4.873 4.340 0.000 0.000 0.264 18 R C -0.222 176.010 176.300 -0.113 0.000 1.026 18 R CA -0.699 55.333 56.100 -0.113 0.000 1.121 18 R CB 0.260 30.501 30.300 -0.098 0.000 0.999 18 R HN 0.344 8.614 8.270 -0.000 0.000 0.449 19 V N 0.809 120.636 119.914 -0.144 0.000 2.891 19 V HA 0.510 4.630 4.120 0.000 0.000 0.304 19 V C -1.417 174.582 176.094 -0.158 0.000 1.171 19 V CA -0.347 61.870 62.300 -0.138 0.000 0.943 19 V CB 2.877 34.610 31.823 -0.151 0.000 1.037 19 V HN 0.964 9.154 8.190 -0.000 0.000 0.427 20 T N 8.125 122.607 114.554 -0.120 0.000 2.833 20 T HA 0.606 4.956 4.350 0.000 0.000 0.297 20 T C -0.275 174.378 174.700 -0.077 0.000 1.015 20 T CA -0.077 61.955 62.100 -0.114 0.000 0.963 20 T CB 0.662 69.480 68.868 -0.082 0.000 0.955 20 T HN 0.549 8.789 8.240 -0.000 0.000 0.449 21 I N 2.475 122.989 120.570 -0.093 0.000 2.783 21 I HA 0.649 4.819 4.170 0.000 0.000 0.312 21 I C 0.669 176.856 176.117 0.117 0.000 0.988 21 I CA -0.649 60.659 61.300 0.013 0.000 1.182 21 I CB 1.676 39.696 38.000 0.033 0.000 1.368 21 I HN 0.651 8.861 8.210 -0.000 0.000 0.511 22 S N 2.049 117.893 115.700 0.240 0.000 2.661 22 S HA 0.704 5.174 4.470 0.000 0.000 0.285 22 S C -1.282 173.538 174.600 0.367 0.000 1.138 22 S CA -0.681 57.709 58.200 0.317 0.000 0.855 22 S CB 1.992 65.291 63.200 0.165 0.000 1.136 22 S HN 0.647 8.957 8.310 -0.000 0.000 0.484 23 c N 1.252 120.056 118.600 0.341 0.000 2.679 23 c HA 0.632 5.203 4.570 0.000 0.000 0.354 23 c C -0.296 173.924 174.090 0.217 0.000 1.067 23 c CA -0.536 55.914 56.329 0.201 0.000 1.317 23 c CB 0.534 43.048 42.510 0.008 0.000 1.843 23 c HN 0.973 9.203 8.230 -0.000 0.000 0.459 24 R N 2.378 122.959 120.500 0.135 0.000 2.338 24 R HA 0.747 5.088 4.340 0.000 0.000 0.317 24 R C -0.114 176.234 176.300 0.080 0.000 0.968 24 R CA -0.023 56.141 56.100 0.106 0.000 0.849 24 R CB 1.087 31.423 30.300 0.061 0.000 1.128 24 R HN 0.838 9.108 8.270 -0.000 0.000 0.448 25 A N 2.195 125.062 122.820 0.078 0.000 2.295 25 A HA 0.282 4.602 4.320 0.000 0.000 0.318 25 A C 1.044 178.632 177.584 0.006 0.000 1.134 25 A CA -0.285 51.768 52.037 0.027 0.000 0.827 25 A CB 1.203 20.200 19.000 -0.005 0.000 1.136 25 A HN 0.972 9.122 8.150 -0.000 0.000 0.493 26 S N 0.783 116.476 115.700 -0.012 0.000 2.355 26 S HA -0.131 4.339 4.470 0.000 0.000 0.222 26 S C 1.072 175.661 174.600 -0.018 0.000 1.031 26 S CA 1.490 59.684 58.200 -0.009 0.000 0.993 26 S CB -0.411 62.785 63.200 -0.006 0.000 0.859 26 S HN 0.834 9.144 8.310 -0.000 0.000 0.453 27 Q N 0.947 120.722 119.800 -0.041 0.000 2.239 27 Q HA 0.376 4.716 4.340 0.000 0.000 0.193 27 Q C -1.494 174.487 176.000 -0.031 0.000 1.004 27 Q CA -0.716 55.064 55.803 -0.037 0.000 1.040 27 Q CB 0.945 29.652 28.738 -0.051 0.000 1.149 27 Q HN 0.374 8.644 8.270 -0.000 0.000 0.535 28 D N 0.671 121.059 120.400 -0.019 0.000 2.280 28 D HA 0.341 4.981 4.640 0.000 0.000 0.236 28 D C -0.866 175.440 176.300 0.009 0.000 1.082 28 D CA -0.457 53.542 54.000 -0.002 0.000 0.834 28 D CB 0.567 41.365 40.800 -0.002 0.000 1.100 28 D HN 0.407 8.777 8.370 -0.000 0.000 0.486 29 I N 1.363 121.954 120.570 0.036 0.000 2.378 29 I HA 0.469 4.640 4.170 0.000 0.000 0.291 29 I C 0.614 176.756 176.117 0.042 0.000 0.992 29 I CA -0.967 60.363 61.300 0.051 0.000 1.154 29 I CB 1.637 39.650 38.000 0.021 0.000 1.315 29 I HN 0.192 8.402 8.210 -0.000 0.000 0.448 30 N N 5.088 123.771 118.700 -0.029 0.000 2.020 30 N HA -0.235 4.505 4.740 0.000 0.000 0.199 30 N C 0.533 175.902 175.510 -0.236 0.000 1.059 30 N CA 2.149 55.088 53.050 -0.185 0.000 0.877 30 N CB -0.474 37.776 38.487 -0.395 0.000 1.078 30 N HN 0.832 9.212 8.380 -0.000 0.000 0.452 31 N N -2.711 115.675 118.700 -0.523 0.000 1.958 31 N HA 0.171 4.911 4.740 0.000 0.000 0.223 31 N C -1.114 174.019 175.510 -0.628 0.000 1.395 31 N CA -0.207 52.522 53.050 -0.535 0.000 0.737 31 N CB 0.431 38.398 38.487 -0.866 0.000 1.155 31 N HN -0.037 8.343 8.380 -0.000 0.000 0.529 32 F N 1.900 121.649 119.950 -0.336 0.000 2.651 32 F HA 0.246 4.774 4.527 0.000 0.000 0.367 32 F C -0.023 175.391 175.800 -0.645 0.000 1.225 32 F CA -0.157 57.502 58.000 -0.569 0.000 1.310 32 F CB -0.408 38.101 39.000 -0.818 0.000 1.724 32 F HN 0.041 8.341 8.300 -0.000 0.000 0.662 33 L N 2.338 123.394 121.223 -0.277 0.000 2.404 33 L HA 0.454 4.794 4.340 0.000 0.000 0.272 33 L C -0.743 176.044 176.870 -0.137 0.000 0.980 33 L CA -0.259 54.371 54.840 -0.350 0.000 0.836 33 L CB 1.029 42.596 42.059 -0.820 0.000 1.238 33 L HN 0.250 8.480 8.230 -0.000 0.000 0.408 34 N N 3.175 121.787 118.700 -0.146 0.000 2.477 34 N HA 0.621 5.361 4.740 0.000 0.000 0.284 34 N C -1.789 173.504 175.510 -0.362 0.000 1.182 34 N CA -0.556 52.407 53.050 -0.146 0.000 0.949 34 N CB 1.105 39.440 38.487 -0.252 0.000 1.204 34 N HN 0.378 8.758 8.380 -0.000 0.000 0.526 35 W N 0.862 121.975 121.300 -0.313 0.000 2.839 35 W HA 0.417 5.077 4.660 0.000 0.000 0.334 35 W C -1.238 175.089 176.519 -0.319 0.000 1.064 35 W CA -0.472 56.789 57.345 -0.140 0.000 1.236 35 W CB 0.725 30.201 29.460 0.027 0.000 1.405 35 W HN 0.383 8.563 8.180 -0.000 0.000 0.478 36 Y N 1.162 121.693 120.300 0.386 0.000 2.509 36 Y HA 0.435 4.985 4.550 0.000 0.000 0.341 36 Y C 0.040 176.076 175.900 0.227 0.000 1.038 36 Y CA -1.329 56.922 58.100 0.251 0.000 1.089 36 Y CB 2.057 40.639 38.460 0.203 0.000 1.241 36 Y HN 0.289 8.569 8.280 -0.000 0.000 0.468 37 Q N 2.856 122.773 119.800 0.196 0.000 2.341 37 Q HA 0.228 4.569 4.340 0.000 0.000 0.268 37 Q C -1.267 174.730 176.000 -0.004 0.000 1.013 37 Q CA -0.760 54.985 55.803 -0.096 0.000 0.798 37 Q CB 1.376 29.989 28.738 -0.209 0.000 1.253 37 Q HN 0.710 8.980 8.270 -0.000 0.000 0.457 38 Q N 4.859 124.678 119.800 0.032 0.000 2.398 38 Q HA 0.205 4.545 4.340 0.000 0.000 0.251 38 Q C -0.857 175.155 176.000 0.020 0.000 0.999 38 Q CA -0.542 55.307 55.803 0.076 0.000 0.874 38 Q CB 0.805 29.684 28.738 0.234 0.000 1.215 38 Q HN 0.467 8.737 8.270 -0.000 0.000 0.470 39 K N 4.016 124.418 120.400 0.003 0.000 2.380 39 K HA 0.060 4.380 4.320 0.000 0.000 0.267 39 K C -1.804 174.811 176.600 0.025 0.000 0.990 39 K CA -1.447 54.846 56.287 0.009 0.000 0.946 39 K CB 0.413 32.920 32.500 0.012 0.000 0.937 39 K HN 0.432 8.682 8.250 -0.000 0.000 0.491 40 P HA -0.175 4.245 4.420 -0.000 0.000 0.217 40 P C 0.406 177.721 177.300 0.026 0.000 1.148 40 P CA 1.344 64.465 63.100 0.034 0.000 0.828 40 P CB 0.130 31.852 31.700 0.036 0.000 0.783 41 D N -2.185 118.227 120.400 0.020 0.000 2.363 41 D HA 0.013 4.653 4.640 0.000 0.000 0.226 41 D C 1.311 177.615 176.300 0.007 0.000 1.020 41 D CA 0.890 54.898 54.000 0.013 0.000 0.892 41 D CB -0.497 40.310 40.800 0.013 0.000 0.900 41 D HN 0.237 8.607 8.370 -0.000 0.000 0.531 42 G N 0.484 109.288 108.800 0.007 0.000 2.175 42 G HA2 -0.249 3.711 3.960 0.000 0.000 0.244 42 G HA3 -0.249 3.711 3.960 0.000 0.000 0.244 42 G C 0.373 175.264 174.900 -0.016 0.000 0.982 42 G CA 0.213 45.310 45.100 -0.006 0.000 0.641 42 G HN 0.386 8.676 8.290 -0.000 0.000 0.527 43 T N 1.374 115.924 114.554 -0.007 0.000 2.737 43 T HA 0.518 4.869 4.350 0.000 0.000 0.296 43 T C 0.344 175.038 174.700 -0.009 0.000 0.922 43 T CA 0.125 62.219 62.100 -0.009 0.000 1.079 43 T CB 1.459 70.328 68.868 0.001 0.000 0.892 43 T HN 0.528 8.768 8.240 -0.000 0.000 0.514 44 I N 3.852 124.408 120.570 -0.023 0.000 2.359 44 I HA 0.496 4.666 4.170 0.000 0.000 0.294 44 I C -0.392 175.734 176.117 0.015 0.000 0.987 44 I CA -0.634 60.657 61.300 -0.015 0.000 1.225 44 I CB 0.657 38.607 38.000 -0.083 0.000 1.366 44 I HN 0.447 8.657 8.210 -0.000 0.000 0.466 45 K N 6.329 126.763 120.400 0.057 0.000 2.395 45 K HA 0.460 4.780 4.320 0.000 0.000 0.247 45 K C -1.445 175.227 176.600 0.119 0.000 0.973 45 K CA -0.958 55.363 56.287 0.057 0.000 0.828 45 K CB 2.464 34.974 32.500 0.018 0.000 1.272 45 K HN 0.431 8.681 8.250 -0.000 0.000 0.439 46 L N 2.790 124.007 121.223 -0.010 0.000 2.326 46 L HA 0.252 4.592 4.340 0.000 0.000 0.278 46 L C -0.092 176.675 176.870 -0.171 0.000 1.092 46 L CA 0.431 55.172 54.840 -0.166 0.000 0.810 46 L CB 0.480 42.277 42.059 -0.437 0.000 1.153 46 L HN 0.737 8.967 8.230 -0.000 0.000 0.439 47 L N 4.694 125.840 121.223 -0.129 0.000 2.600 47 L HA 0.372 4.712 4.340 0.000 0.000 0.213 47 L C -0.312 176.565 176.870 0.012 0.000 1.045 47 L CA 0.006 54.790 54.840 -0.094 0.000 0.863 47 L CB 0.444 42.417 42.059 -0.145 0.000 1.189 47 L HN 0.423 8.653 8.230 -0.000 0.000 0.484 48 I N -0.257 120.361 120.570 0.080 0.000 2.692 48 I HA 0.286 4.456 4.170 0.000 0.000 0.293 48 I C -1.353 174.910 176.117 0.243 0.000 1.200 48 I CA -0.603 60.797 61.300 0.167 0.000 1.036 48 I CB 1.985 40.065 38.000 0.133 0.000 1.258 48 I HN -0.024 8.186 8.210 -0.000 0.000 0.421 49 Y N 3.177 123.524 120.300 0.078 0.000 2.545 49 Y HA 0.567 5.117 4.550 0.000 0.000 0.348 49 Y C -0.013 176.024 175.900 0.228 0.000 1.002 49 Y CA -2.243 55.915 58.100 0.097 0.000 1.039 49 Y CB 0.581 39.066 38.460 0.043 0.000 1.271 49 Y HN 0.587 8.867 8.280 -0.000 0.000 0.467 50 Y N 2.229 122.626 120.300 0.161 0.000 3.078 50 Y HA -0.350 4.200 4.550 -0.000 0.000 0.202 50 Y C 1.403 177.288 175.900 -0.025 0.000 1.322 50 Y CA 1.709 59.843 58.100 0.056 0.000 1.118 50 Y CB -1.207 37.269 38.460 0.026 0.000 1.343 50 Y HN 1.292 9.572 8.280 -0.000 0.000 0.499 51 T N -1.960 112.554 114.554 -0.066 0.000 9.623 51 T HA -0.393 3.958 4.350 0.000 0.000 0.404 51 T C 0.990 175.706 174.700 0.027 0.000 1.555 51 T CA 3.039 65.136 62.100 -0.005 0.000 2.508 51 T CB -1.346 67.499 68.868 -0.038 0.000 2.913 51 T HN 1.451 9.691 8.240 -0.000 0.000 1.192 52 S N -2.195 113.486 115.700 -0.031 0.000 2.551 52 S HA 0.352 4.822 4.470 0.000 0.000 0.276 52 S C 0.160 174.708 174.600 -0.086 0.000 1.051 52 S CA -0.586 57.589 58.200 -0.041 0.000 1.377 52 S CB 0.306 63.485 63.200 -0.034 0.000 1.208 52 S HN 0.562 8.872 8.310 -0.000 0.000 0.656 53 R N 1.380 121.759 120.500 -0.200 0.000 2.316 53 R HA 0.465 4.805 4.340 0.000 0.000 0.314 53 R C -1.068 175.052 176.300 -0.300 0.000 1.069 53 R CA -0.432 55.443 56.100 -0.374 0.000 0.959 53 R CB 0.369 30.196 30.300 -0.788 0.000 0.987 53 R HN 0.184 8.454 8.270 -0.000 0.000 0.446 54 L N 2.789 123.971 121.223 -0.068 0.000 2.417 54 L HA 0.118 4.458 4.340 0.000 0.000 0.268 54 L C 0.962 177.998 176.870 0.276 0.000 1.158 54 L CA 0.433 55.324 54.840 0.086 0.000 0.819 54 L CB 0.237 42.335 42.059 0.065 0.000 1.112 54 L HN 0.481 8.711 8.230 -0.000 0.000 0.458 55 H N 1.383 120.567 119.070 0.190 0.000 2.517 55 H HA 0.548 5.104 4.556 0.000 0.000 0.346 55 H C -0.596 174.781 175.328 0.082 0.000 1.222 55 H CA -0.794 55.365 56.048 0.185 0.000 1.314 55 H CB 1.583 31.399 29.762 0.089 0.000 1.609 55 H HN 0.701 8.981 8.280 -0.000 0.000 0.571 56 A N 0.493 122.969 122.820 -0.574 0.000 2.491 56 A HA 0.364 4.684 4.320 0.000 0.000 0.261 56 A C 1.290 178.816 177.584 -0.098 0.000 1.101 56 A CA 0.722 52.576 52.037 -0.305 0.000 0.772 56 A CB -0.771 18.003 19.000 -0.376 0.000 1.043 56 A HN 1.039 9.189 8.150 -0.000 0.000 0.501 57 G N 1.002 109.788 108.800 -0.023 0.000 2.279 57 G HA2 -0.133 3.827 3.960 0.000 0.000 0.223 57 G HA3 -0.133 3.827 3.960 0.000 0.000 0.223 57 G C 0.590 175.512 174.900 0.037 0.000 1.015 57 G CA 0.379 45.491 45.100 0.020 0.000 0.621 57 G HN 2.285 10.575 8.290 -0.000 0.000 0.506 58 V N 0.496 120.430 119.914 0.033 0.000 2.521 58 V HA 0.621 4.741 4.120 0.000 0.000 0.286 58 V C -1.159 174.977 176.094 0.071 0.000 1.034 58 V CA -1.742 60.552 62.300 -0.011 0.000 1.045 58 V CB 0.450 32.201 31.823 -0.120 0.000 0.974 58 V HN 0.174 8.364 8.190 -0.000 0.000 0.480 59 P HA 0.129 4.549 4.420 -0.000 0.000 0.268 59 P C 1.128 178.566 177.300 0.230 0.000 1.208 59 P CA 0.493 63.712 63.100 0.199 0.000 0.777 59 P CB 0.623 32.472 31.700 0.248 0.000 0.875 60 S N 2.552 118.334 115.700 0.137 0.000 2.419 60 S HA -0.231 4.239 4.470 0.000 0.000 0.235 60 S C 1.413 176.070 174.600 0.095 0.000 1.019 60 S CA 0.830 59.091 58.200 0.101 0.000 0.982 60 S CB -0.776 62.457 63.200 0.054 0.000 0.789 60 S HN 0.561 8.871 8.310 -0.000 0.000 0.490 61 R N -0.014 120.534 120.500 0.081 0.000 2.377 61 R HA 0.123 4.463 4.340 0.000 0.000 0.207 61 R C -0.508 175.707 176.300 -0.142 0.000 1.075 61 R CA 0.352 56.426 56.100 -0.045 0.000 1.035 61 R CB -0.722 29.511 30.300 -0.111 0.000 0.857 61 R HN 0.415 8.685 8.270 -0.000 0.000 0.475 62 F N 0.927 120.860 119.950 -0.028 0.000 2.408 62 F HA 0.308 4.835 4.527 -0.000 0.000 0.344 62 F C 0.635 176.391 175.800 -0.075 0.000 1.112 62 F CA -0.372 57.595 58.000 -0.054 0.000 1.096 62 F CB 1.859 40.847 39.000 -0.021 0.000 1.129 62 F HN -0.109 8.191 8.300 -0.000 0.000 0.486 63 S N 0.771 116.492 115.700 0.036 0.000 2.795 63 S HA 0.933 5.403 4.470 0.000 0.000 0.308 63 S C -0.371 174.183 174.600 -0.077 0.000 1.098 63 S CA -0.695 57.490 58.200 -0.026 0.000 0.934 63 S CB 1.875 65.034 63.200 -0.069 0.000 1.300 63 S HN 0.895 9.205 8.310 -0.000 0.000 0.566 64 G N 0.852 109.599 108.800 -0.089 0.000 2.030 64 G HA2 0.477 4.437 3.960 0.000 0.000 0.309 64 G HA3 0.477 4.437 3.960 0.000 0.000 0.309 64 G C -0.868 174.014 174.900 -0.030 0.000 1.668 64 G CA -0.113 44.923 45.100 -0.106 0.000 0.926 64 G HN 0.864 9.154 8.290 -0.000 0.000 0.652 65 S N 0.632 116.336 115.700 0.006 0.000 2.851 65 S HA 1.031 5.501 4.470 0.000 0.000 0.313 65 S C 0.429 175.081 174.600 0.087 0.000 1.163 65 S CA 0.063 58.278 58.200 0.023 0.000 0.850 65 S CB 1.682 64.868 63.200 -0.023 0.000 1.245 65 S HN 2.752 11.062 8.310 -0.000 0.000 0.558 66 G N -0.262 108.527 108.800 -0.018 0.000 2.592 66 G HA2 0.435 4.395 3.960 0.000 0.000 0.684 66 G HA3 0.435 4.395 3.960 0.000 0.000 0.684 66 G C -0.397 174.351 174.900 -0.254 0.000 1.291 66 G CA 0.196 45.192 45.100 -0.173 0.000 0.891 66 G HN 2.413 10.703 8.290 -0.000 0.000 0.544 67 S N -2.165 113.194 115.700 -0.568 0.000 2.656 67 S HA 0.864 5.334 4.470 0.000 0.000 0.265 67 S C 1.505 175.836 174.600 -0.448 0.000 1.132 67 S CA 0.678 58.646 58.200 -0.387 0.000 0.819 67 S CB 0.992 64.082 63.200 -0.183 0.000 1.119 67 S HN 3.068 11.378 8.310 -0.000 0.000 0.476 68 G N 1.018 109.703 108.800 -0.192 0.000 4.862 68 G HA2 -0.381 3.579 3.960 0.000 0.000 0.344 68 G HA3 -0.381 3.579 3.960 0.000 0.000 0.344 68 G C 0.873 175.721 174.900 -0.087 0.000 1.365 68 G CA 1.938 46.963 45.100 -0.125 0.000 1.066 68 G HN 1.987 10.277 8.290 -0.000 0.000 0.808 69 T N 0.178 114.623 114.554 -0.182 0.000 3.131 69 T HA 0.283 4.633 4.350 0.000 0.000 0.283 69 T C -0.693 173.927 174.700 -0.134 0.000 0.906 69 T CA 0.890 62.953 62.100 -0.062 0.000 0.882 69 T CB 0.154 69.005 68.868 -0.027 0.000 1.208 69 T HN 0.475 8.715 8.240 -0.000 0.000 0.561 70 D N 1.058 121.225 120.400 -0.389 0.000 2.278 70 D HA 0.493 5.133 4.640 0.000 0.000 0.245 70 D C -1.062 174.872 176.300 -0.609 0.000 1.052 70 D CA -0.108 53.712 54.000 -0.300 0.000 0.834 70 D CB 1.561 42.251 40.800 -0.184 0.000 1.194 70 D HN 0.320 8.690 8.370 -0.000 0.000 0.481 71 Y N -0.162 120.193 120.300 0.090 0.000 2.698 71 Y HA 0.513 5.063 4.550 -0.000 0.000 0.332 71 Y C 0.450 176.471 175.900 0.203 0.000 1.119 71 Y CA -0.787 57.410 58.100 0.162 0.000 1.109 71 Y CB 2.081 40.696 38.460 0.258 0.000 1.308 71 Y HN 0.285 8.565 8.280 -0.000 0.000 0.499 72 S N 0.449 116.375 115.700 0.376 0.000 2.671 72 S HA 0.753 5.224 4.470 0.000 0.000 0.277 72 S C -2.533 171.888 174.600 -0.297 0.000 1.165 72 S CA -0.561 57.693 58.200 0.090 0.000 0.822 72 S CB 1.638 64.836 63.200 -0.004 0.000 1.150 72 S HN 0.568 8.878 8.310 -0.000 0.000 0.479 73 L N 3.514 124.457 121.223 -0.467 0.000 2.673 73 L HA 0.400 4.740 4.340 0.000 0.000 0.255 73 L C -0.909 175.727 176.870 -0.391 0.000 1.015 73 L CA 0.063 54.485 54.840 -0.697 0.000 0.930 73 L CB 0.729 41.986 42.059 -1.338 0.000 1.185 73 L HN 0.857 9.087 8.230 -0.000 0.000 0.457 74 T N 4.660 119.048 114.554 -0.277 0.000 2.918 74 T HA 0.732 5.082 4.350 0.000 0.000 0.283 74 T C 0.207 174.730 174.700 -0.295 0.000 1.001 74 T CA -0.277 61.681 62.100 -0.236 0.000 1.041 74 T CB 2.051 70.819 68.868 -0.167 0.000 1.028 74 T HN 0.420 8.660 8.240 -0.000 0.000 0.511 75 I N 0.528 120.906 120.570 -0.319 0.000 2.828 75 I HA 0.303 4.473 4.170 0.000 0.000 0.302 75 I C 1.109 177.056 176.117 -0.283 0.000 1.101 75 I CA -0.672 60.367 61.300 -0.435 0.000 1.031 75 I CB 2.375 40.055 38.000 -0.533 0.000 1.231 75 I HN 0.660 8.870 8.210 -0.000 0.000 0.427 76 S N 3.771 119.311 115.700 -0.267 0.000 2.341 76 S HA 0.086 4.556 4.470 0.000 0.000 0.216 76 S C 0.215 174.731 174.600 -0.140 0.000 1.034 76 S CA 0.965 59.066 58.200 -0.164 0.000 0.964 76 S CB -0.029 63.096 63.200 -0.125 0.000 0.882 76 S HN 0.839 9.149 8.310 -0.000 0.000 0.469 77 N N -0.564 118.047 118.700 -0.148 0.000 2.371 77 N HA 0.373 5.113 4.740 0.000 0.000 0.280 77 N C -1.028 174.420 175.510 -0.103 0.000 1.084 77 N CA -0.645 52.343 53.050 -0.104 0.000 0.892 77 N CB 1.006 39.455 38.487 -0.065 0.000 1.653 77 N HN -0.012 8.368 8.380 -0.000 0.000 0.480 78 L N -0.207 120.970 121.223 -0.077 0.000 2.693 78 L HA 0.183 4.524 4.340 0.000 0.000 0.242 78 L C 0.539 177.408 176.870 -0.002 0.000 1.157 78 L CA 0.593 55.408 54.840 -0.041 0.000 0.929 78 L CB -1.324 40.718 42.059 -0.027 0.000 1.103 78 L HN 0.726 8.956 8.230 -0.000 0.000 0.430 79 E N 1.798 121.993 120.200 -0.008 0.000 2.070 79 E HA 0.149 4.499 4.350 0.000 0.000 0.282 79 E C -1.718 174.899 176.600 0.027 0.000 1.104 79 E CA -1.027 55.378 56.400 0.009 0.000 0.876 79 E CB 0.695 30.395 29.700 -0.000 0.000 1.055 79 E HN 0.032 8.392 8.360 -0.000 0.000 0.401 80 P HA 0.092 4.512 4.420 -0.000 0.000 0.322 80 P C -0.345 176.988 177.300 0.055 0.000 1.268 80 P CA 0.071 63.194 63.100 0.039 0.000 1.064 80 P CB 0.575 32.295 31.700 0.033 0.000 1.565 81 E N 0.614 120.859 120.200 0.075 0.000 2.723 81 E HA 0.151 4.502 4.350 0.000 0.000 0.219 81 E C -0.582 176.101 176.600 0.138 0.000 1.060 81 E CA -0.075 56.380 56.400 0.092 0.000 1.291 81 E CB -0.501 29.248 29.700 0.081 0.000 1.265 81 E HN -0.047 8.313 8.360 -0.000 0.000 0.438 82 D N 1.014 121.506 120.400 0.153 0.000 2.340 82 D HA 0.102 4.742 4.640 0.000 0.000 0.220 82 D C 0.782 177.253 176.300 0.284 0.000 1.039 82 D CA 0.006 54.157 54.000 0.251 0.000 0.866 82 D CB -0.009 40.892 40.800 0.168 0.000 0.913 82 D HN 0.535 8.905 8.370 -0.000 0.000 0.523 83 I N -1.092 119.587 120.570 0.182 0.000 2.406 83 I HA 0.546 4.716 4.170 0.000 0.000 0.293 83 I C 0.147 176.352 176.117 0.147 0.000 1.101 83 I CA -0.397 61.001 61.300 0.163 0.000 1.334 83 I CB 0.165 38.225 38.000 0.100 0.000 1.421 83 I HN -0.186 8.024 8.210 -0.000 0.000 0.513 84 A N 4.314 127.249 122.820 0.191 0.000 2.483 84 A HA 0.697 5.017 4.320 0.000 0.000 0.294 84 A C -0.500 177.137 177.584 0.089 0.000 1.077 84 A CA -0.732 51.343 52.037 0.062 0.000 0.633 84 A CB 1.046 19.990 19.000 -0.093 0.000 1.318 84 A HN 0.558 8.708 8.150 -0.000 0.000 0.455 85 T N 1.227 115.782 114.554 0.001 0.000 2.767 85 T HA 0.595 4.946 4.350 0.000 0.000 0.288 85 T C -1.326 173.335 174.700 -0.066 0.000 0.963 85 T CA 0.370 62.482 62.100 0.020 0.000 1.019 85 T CB 0.106 68.983 68.868 0.014 0.000 0.923 85 T HN 0.333 8.573 8.240 -0.000 0.000 0.468 86 Y N 2.271 122.562 120.300 -0.014 0.000 2.331 86 Y HA 0.606 5.156 4.550 0.000 0.000 0.338 86 Y C -0.178 175.733 175.900 0.019 0.000 0.992 86 Y CA -1.309 56.891 58.100 0.168 0.000 1.121 86 Y CB 0.730 39.357 38.460 0.279 0.000 1.184 86 Y HN 0.548 8.828 8.280 -0.000 0.000 0.469 87 F N 1.366 121.567 119.950 0.419 0.000 2.585 87 F HA 0.748 5.275 4.527 0.000 0.000 0.350 87 F C -0.164 175.742 175.800 0.177 0.000 1.074 87 F CA -1.156 57.035 58.000 0.319 0.000 1.032 87 F CB 1.599 40.807 39.000 0.346 0.000 1.330 87 F HN 0.542 8.842 8.300 -0.000 0.000 0.495 88 c N 0.687 119.409 118.600 0.202 0.000 2.931 88 c HA 0.738 5.308 4.570 0.000 0.000 0.370 88 c C -1.167 172.800 174.090 -0.205 0.000 1.071 88 c CA -0.752 55.357 56.329 -0.367 0.000 1.266 88 c CB 0.634 42.432 42.510 -1.187 0.000 1.691 88 c HN 0.973 9.203 8.230 -0.000 0.000 0.511 89 Q N 3.074 122.686 119.800 -0.314 0.000 2.445 89 Q HA 0.836 5.176 4.340 0.000 0.000 0.281 89 Q C -0.875 174.946 176.000 -0.298 0.000 1.101 89 Q CA -0.468 55.071 55.803 -0.441 0.000 0.833 89 Q CB 1.760 29.972 28.738 -0.877 0.000 1.416 89 Q HN 0.968 9.238 8.270 -0.000 0.000 0.451 90 H N -0.799 118.109 119.070 -0.269 0.000 2.834 90 H HA 0.424 4.980 4.556 0.000 0.000 0.369 90 H C -0.853 174.341 175.328 -0.224 0.000 1.174 90 H CA -0.819 55.088 56.048 -0.236 0.000 1.165 90 H CB 1.718 31.379 29.762 -0.168 0.000 1.820 90 H HN 1.058 9.338 8.280 -0.000 0.000 0.558 91 H N 2.990 121.882 119.070 -0.295 0.000 3.038 91 H HA 0.090 4.646 4.556 0.000 0.000 0.238 91 H C 0.833 175.958 175.328 -0.339 0.000 1.246 91 H CA -0.233 55.485 56.048 -0.549 0.000 0.966 91 H CB -0.094 29.024 29.762 -1.072 0.000 2.394 91 H HN 0.543 8.823 8.280 -0.000 0.000 0.633 92 I N -1.251 119.278 120.570 -0.069 0.000 2.761 92 I HA 0.215 4.385 4.170 0.000 0.000 0.261 92 I C 0.195 176.273 176.117 -0.065 0.000 1.198 92 I CA 0.999 62.253 61.300 -0.077 0.000 1.482 92 I CB -0.095 38.011 38.000 0.176 0.000 1.100 92 I HN 0.121 8.331 8.210 -0.000 0.000 0.445 93 K N 0.383 120.783 120.400 -0.000 0.000 2.587 93 K HA 0.330 4.650 4.320 0.000 0.000 0.276 93 K C -1.821 174.770 176.600 -0.014 0.000 0.956 93 K CA -0.638 55.632 56.287 -0.028 0.000 0.857 93 K CB 1.806 34.351 32.500 0.075 0.000 1.431 93 K HN -0.093 8.157 8.250 -0.000 0.000 0.420 94 F N 3.038 123.058 119.950 0.117 0.000 2.399 94 F HA 0.354 4.882 4.527 0.000 0.000 0.342 94 F C -1.246 174.571 175.800 0.027 0.000 1.106 94 F CA -1.297 56.696 58.000 -0.011 0.000 1.196 94 F CB 0.388 39.302 39.000 -0.142 0.000 1.163 94 F HN 0.298 8.598 8.300 -0.000 0.000 0.547 95 P HA 0.119 4.539 4.420 -0.000 0.000 0.284 95 P C -1.089 176.304 177.300 0.156 0.000 1.258 95 P CA -0.543 62.638 63.100 0.134 0.000 0.824 95 P CB 0.803 32.552 31.700 0.082 0.000 1.038 96 W N 0.814 122.093 121.300 -0.035 0.000 2.190 96 W HA 0.296 4.956 4.660 0.000 0.000 0.330 96 W C 0.258 176.640 176.519 -0.228 0.000 1.299 96 W CA 0.095 57.211 57.345 -0.382 0.000 1.215 96 W CB -0.291 28.965 29.460 -0.340 0.000 1.147 96 W HN 0.190 8.370 8.180 -0.000 0.000 0.563 97 T N 3.473 117.944 114.554 -0.139 0.000 2.893 97 T HA 0.559 4.909 4.350 0.000 0.000 0.293 97 T C -0.626 174.095 174.700 0.036 0.000 1.027 97 T CA -0.488 61.710 62.100 0.163 0.000 0.988 97 T CB 1.264 70.333 68.868 0.336 0.000 1.043 97 T HN 0.006 8.246 8.240 -0.000 0.000 0.461 98 F N 0.343 120.361 119.950 0.113 0.000 2.461 98 F HA 0.704 5.231 4.527 0.000 0.000 0.337 98 F C 1.415 177.300 175.800 0.143 0.000 1.079 98 F CA -0.780 57.292 58.000 0.121 0.000 1.032 98 F CB 0.760 39.830 39.000 0.115 0.000 1.327 98 F HN 0.681 8.981 8.300 -0.000 0.000 0.491 99 G N -0.531 108.493 108.800 0.374 0.000 2.557 99 G HA2 0.435 4.395 3.960 0.000 0.000 0.292 99 G HA3 0.435 4.395 3.960 0.000 0.000 0.292 99 G C 0.521 175.576 174.900 0.258 0.000 1.237 99 G CA -0.207 45.030 45.100 0.228 0.000 0.978 99 G HN 0.806 9.096 8.290 -0.000 0.000 0.498 100 A N -1.448 121.462 122.820 0.149 0.000 2.015 100 A HA 0.496 4.816 4.320 0.000 0.000 0.219 100 A C 1.498 179.115 177.584 0.055 0.000 1.163 100 A CA 1.826 53.934 52.037 0.118 0.000 0.646 100 A CB -0.853 18.192 19.000 0.076 0.000 0.806 100 A HN 2.532 10.682 8.150 -0.000 0.000 0.448 101 G N -3.453 105.305 108.800 -0.070 0.000 2.515 101 G HA2 0.304 4.264 3.960 0.000 0.000 0.686 101 G HA3 0.304 4.264 3.960 0.000 0.000 0.686 101 G C -0.590 174.196 174.900 -0.190 0.000 1.274 101 G CA -0.363 44.487 45.100 -0.416 0.000 0.874 101 G HN 0.787 9.077 8.290 -0.000 0.000 0.631 102 T N 0.836 115.274 114.554 -0.193 0.000 3.313 102 T HA 0.424 4.774 4.350 0.000 0.000 0.333 102 T C -0.058 174.671 174.700 0.049 0.000 0.904 102 T CA -0.619 61.474 62.100 -0.011 0.000 1.079 102 T CB 1.325 70.241 68.868 0.080 0.000 1.017 102 T HN 0.775 9.015 8.240 -0.000 0.000 0.471 103 K N 2.408 122.827 120.400 0.032 0.000 2.326 103 K HA 0.536 4.856 4.320 0.000 0.000 0.275 103 K C -0.733 175.927 176.600 0.099 0.000 1.018 103 K CA -0.591 55.739 56.287 0.072 0.000 0.962 103 K CB 0.425 32.952 32.500 0.045 0.000 0.953 103 K HN 0.328 8.578 8.250 -0.000 0.000 0.475 104 L N 4.001 125.309 121.223 0.142 0.000 2.345 104 L HA 0.345 4.685 4.340 0.000 0.000 0.274 104 L C -1.132 175.792 176.870 0.091 0.000 0.999 104 L CA 0.156 55.066 54.840 0.117 0.000 0.849 104 L CB 1.176 43.345 42.059 0.182 0.000 1.220 104 L HN 0.761 8.991 8.230 -0.000 0.000 0.422 105 E N 4.598 124.831 120.200 0.055 0.000 2.232 105 E HA 0.606 4.956 4.350 0.000 0.000 0.264 105 E C -0.885 175.734 176.600 0.032 0.000 0.973 105 E CA -0.865 55.561 56.400 0.044 0.000 0.849 105 E CB 2.455 32.176 29.700 0.034 0.000 1.198 105 E HN 0.576 8.936 8.360 -0.000 0.000 0.407 106 I N -1.169 119.418 120.570 0.029 0.000 2.389 106 I HA 0.525 4.695 4.170 0.000 0.000 0.288 106 I C -0.221 175.905 176.117 0.015 0.000 0.999 106 I CA -1.056 60.256 61.300 0.020 0.000 1.129 106 I CB 1.175 39.188 38.000 0.023 0.000 1.288 106 I HN 0.089 8.299 8.210 -0.000 0.000 0.444 107 K N 0.000 120.406 120.400 0.010 0.000 2.780 107 K HA 0.000 4.320 4.320 0.000 0.000 0.191 107 K CA 0.000 56.292 56.287 0.008 0.000 0.838 107 K CB 0.000 32.503 32.500 0.005 0.000 1.064 107 K HN 0.000 8.250 8.250 -0.000 0.000 0.543