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 1tk7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSPEFHMDAL GPLPDGWEKK IQSDNRVYFV NHKNRTTQWE DPRTQGQEVS DATA SEQUENCE LINEGPLPPG WEIRYTAAGE RFFVDHNTRR TTFEDPRP 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 3.971 3.960 0.019 0.000 0.244 1 G C 0.000 174.916 174.900 0.027 0.000 0.946 1 G CA 0.000 45.112 45.100 0.020 0.000 0.502 2 S N 2.659 118.377 115.700 0.029 0.000 2.531 2 S HA 0.265 4.757 4.470 0.036 0.000 0.279 2 S C -1.619 173.015 174.600 0.056 0.000 1.305 2 S CA -0.312 57.911 58.200 0.038 0.000 1.058 2 S CB 1.424 64.644 63.200 0.033 0.000 0.899 2 S HN 0.233 8.558 8.310 0.025 0.000 0.493 3 P HA 0.094 4.571 4.420 0.095 0.000 0.271 3 P C -0.594 176.786 177.300 0.133 0.000 1.216 3 P CA -0.450 62.719 63.100 0.115 0.000 0.776 3 P CB 0.970 32.769 31.700 0.164 0.000 0.881 4 E N 2.453 122.731 120.200 0.130 0.000 2.424 4 E HA 0.130 4.545 4.350 0.108 0.000 0.237 4 E C -1.627 175.115 176.600 0.238 0.000 1.381 4 E CA -0.028 56.450 56.400 0.129 0.000 1.587 4 E CB -1.575 28.170 29.700 0.075 0.000 1.398 4 E HN 0.495 8.922 8.360 0.111 0.000 0.439 5 F N -0.781 119.186 119.950 0.027 0.000 2.741 5 F HA 0.067 4.556 4.527 -0.063 0.000 0.311 5 F C -1.478 174.353 175.800 0.052 0.000 1.149 5 F CA 0.154 58.138 58.000 -0.026 0.000 0.930 5 F CB 1.678 40.640 39.000 -0.063 0.000 1.312 5 F HN -0.407 7.915 8.300 0.259 0.133 0.450 6 H N -1.254 117.488 119.070 -0.546 0.000 2.862 6 H HA -0.268 3.975 4.556 -0.521 0.000 0.290 6 H C 0.152 175.375 175.328 -0.174 0.000 1.211 6 H CA 0.930 56.739 56.048 -0.399 0.000 1.140 6 H CB -1.368 28.240 29.762 -0.257 0.000 1.341 6 H HN 0.268 7.665 8.280 -1.473 0.000 0.392 7 M N 0.437 120.001 119.600 -0.060 0.000 2.099 7 M HA -0.067 4.415 4.480 0.004 0.000 0.262 7 M C -0.414 175.859 176.300 -0.044 0.000 1.067 7 M CA 2.193 57.481 55.300 -0.021 0.000 1.124 7 M CB 0.496 33.092 32.600 -0.006 0.000 1.353 7 M HN -0.210 7.992 8.290 -0.109 0.022 0.410 8 D N -3.267 117.092 120.400 -0.068 0.000 2.938 8 D HA 0.154 4.759 4.640 -0.059 0.000 0.369 8 D C -1.441 174.819 176.300 -0.066 0.000 1.301 8 D CA -0.205 53.754 54.000 -0.068 0.000 0.805 8 D CB -0.541 40.205 40.800 -0.090 0.000 1.161 8 D HN -0.044 8.274 8.370 -0.087 0.000 0.474 9 A N -0.644 122.132 122.820 -0.073 0.000 2.281 9 A HA 0.023 4.279 4.320 -0.107 0.000 0.231 9 A C 0.281 177.857 177.584 -0.014 0.000 1.317 9 A CA 1.010 53.003 52.037 -0.073 0.000 0.959 9 A CB -1.209 17.756 19.000 -0.058 0.000 0.900 9 A HN 0.019 8.133 8.150 -0.059 0.000 0.497 10 L N -6.093 115.124 121.223 -0.010 0.000 2.202 10 L HA 0.072 4.423 4.340 0.018 0.000 0.205 10 L C 1.310 178.198 176.870 0.031 0.000 1.083 10 L CA 1.308 56.154 54.840 0.010 0.000 0.790 10 L CB 0.109 42.169 42.059 0.000 0.000 0.942 10 L HN -0.995 7.082 8.230 -0.024 0.139 0.452 11 G N -1.126 107.690 108.800 0.027 0.000 2.434 11 G HA2 -0.058 3.943 3.960 0.068 0.000 0.214 11 G HA3 -0.058 3.933 3.960 0.053 0.000 0.214 11 G C -1.683 173.262 174.900 0.076 0.000 1.202 11 G CA 0.770 45.903 45.100 0.056 0.000 0.788 11 G HN -0.529 7.765 8.290 0.006 0.000 0.539 12 P HA -0.136 4.332 4.420 0.080 0.000 0.270 12 P C -1.157 176.195 177.300 0.088 0.000 1.242 12 P CA 0.006 63.144 63.100 0.063 0.000 0.768 12 P CB -0.452 31.261 31.700 0.021 0.000 0.820 13 L N -0.514 120.793 121.223 0.141 0.000 3.573 13 L HA -0.377 4.378 4.340 0.201 -0.294 0.578 13 L C -1.316 175.634 176.870 0.135 0.000 1.299 13 L CA -0.528 54.408 54.840 0.160 0.000 0.914 13 L CB -1.756 40.389 42.059 0.144 0.000 1.563 13 L HN -0.160 8.171 8.230 0.169 0.000 0.860 14 P HA 0.016 4.488 4.420 0.086 0.000 0.218 14 P C -0.318 177.039 177.300 0.095 0.000 1.152 14 P CA 1.200 64.366 63.100 0.110 0.000 0.826 14 P CB 0.697 32.473 31.700 0.126 0.000 0.790 15 D N -5.285 115.173 120.400 0.097 0.000 1.847 15 D HA -0.016 4.664 4.640 0.067 0.000 0.433 15 D C -0.470 175.808 176.300 -0.036 0.000 1.046 15 D CA 1.355 55.384 54.000 0.049 0.000 1.009 15 D CB 0.566 41.385 40.800 0.031 0.000 1.834 15 D HN -0.006 8.438 8.370 0.123 0.000 0.542 16 G N -0.497 108.219 108.800 -0.139 0.000 2.448 16 G HA2 0.035 3.385 3.960 -1.017 0.000 0.205 16 G HA3 0.035 3.614 3.960 -0.636 0.000 0.205 16 G C -0.878 173.794 174.900 -0.381 0.000 1.409 16 G CA 0.206 44.967 45.100 -0.566 0.000 0.562 16 G HN -0.198 8.086 8.290 -0.009 0.000 1.078 17 W N 0.229 121.487 121.300 -0.070 0.000 2.158 17 W HA -0.070 4.736 4.660 0.047 -0.118 0.339 17 W C -1.512 175.070 176.519 0.106 0.000 1.294 17 W CA 0.684 58.062 57.345 0.055 0.000 1.231 17 W CB 0.886 30.427 29.460 0.136 0.000 1.143 17 W HN -0.439 7.737 8.180 -0.006 0.000 0.571 18 E N 1.632 122.116 120.200 0.473 0.000 2.244 18 E HA 0.340 4.830 4.350 0.234 0.000 0.260 18 E C -1.948 174.757 176.600 0.174 0.000 0.884 18 E CA -1.362 55.205 56.400 0.279 0.000 0.777 18 E CB 2.795 32.629 29.700 0.224 0.000 1.197 18 E HN 0.454 9.177 8.360 0.638 0.019 0.416 19 K N 6.029 126.439 120.400 0.017 0.000 2.274 19 K HA 0.853 5.125 4.320 -0.538 -0.274 0.262 19 K C -0.953 175.537 176.600 -0.183 0.000 0.961 19 K CA -2.038 54.067 56.287 -0.303 0.000 0.833 19 K CB 1.595 33.844 32.500 -0.417 0.000 1.102 19 K HN 0.259 8.551 8.250 0.070 0.000 0.436 20 K N 5.712 125.993 120.400 -0.198 0.000 2.463 20 K HA 0.246 4.518 4.320 -0.080 0.000 0.255 20 K C -1.741 174.789 176.600 -0.116 0.000 0.942 20 K CA -1.363 54.859 56.287 -0.109 0.000 0.814 20 K CB 3.214 35.672 32.500 -0.071 0.000 1.122 20 K HN 0.585 8.669 8.250 -0.278 0.000 0.425 21 I N 6.432 126.950 120.570 -0.086 0.000 2.474 21 I HA -0.060 4.201 4.170 -0.039 -0.114 0.287 21 I C -0.832 175.245 176.117 -0.066 0.000 1.048 21 I CA -0.244 61.023 61.300 -0.056 0.000 1.383 21 I CB 0.974 38.952 38.000 -0.037 0.000 1.412 21 I HN 0.480 8.649 8.210 -0.068 0.000 0.531 22 Q N 7.622 127.399 119.800 -0.038 0.000 2.226 22 Q HA 0.265 4.545 4.340 -0.100 0.000 0.256 22 Q C 1.293 177.281 176.000 -0.021 0.000 0.962 22 Q CA -1.800 53.969 55.803 -0.057 0.000 0.887 22 Q CB 2.043 30.757 28.738 -0.040 0.000 1.282 22 Q HN 0.177 8.351 8.270 0.019 0.107 0.449 23 S N 1.394 117.077 115.700 -0.030 0.000 2.465 23 S HA -0.320 4.134 4.470 -0.026 0.000 0.241 23 S C 0.477 175.069 174.600 -0.013 0.000 1.000 23 S CA 2.762 60.949 58.200 -0.023 0.000 0.964 23 S CB -0.260 62.926 63.200 -0.024 0.000 0.763 23 S HN 0.479 8.762 8.310 -0.044 0.000 0.512 24 D N -1.330 119.071 120.400 0.002 0.000 2.317 24 D HA -0.059 4.577 4.640 -0.007 0.000 0.211 24 D C -0.579 175.723 176.300 0.004 0.000 0.966 24 D CA 0.204 54.207 54.000 0.006 0.000 0.876 24 D CB 0.681 41.495 40.800 0.024 0.000 0.927 24 D HN -0.143 8.160 8.370 0.010 0.073 0.519 25 N N -4.060 114.645 118.700 0.009 0.000 2.990 25 N HA -0.420 4.347 4.740 -0.009 -0.032 0.247 25 N C -2.024 173.512 175.510 0.043 0.000 1.096 25 N CA 0.972 54.024 53.050 0.003 0.000 0.797 25 N CB -0.903 37.571 38.487 -0.022 0.000 1.114 25 N HN 0.209 8.403 8.380 0.011 0.192 0.549 26 R N 0.066 120.621 120.500 0.090 0.000 2.229 26 R HA 0.192 4.625 4.340 0.156 0.000 0.332 26 R C -1.775 174.659 176.300 0.223 0.000 0.989 26 R CA -0.929 55.276 56.100 0.176 0.000 0.842 26 R CB 0.839 31.280 30.300 0.236 0.000 1.119 26 R HN -0.867 7.425 8.270 0.080 0.026 0.456 27 V N 8.561 128.588 119.914 0.187 0.000 2.461 27 V HA 0.089 4.378 4.120 0.011 -0.162 0.275 27 V C -0.530 175.623 176.094 0.098 0.000 1.047 27 V CA -0.666 61.647 62.300 0.021 0.000 0.955 27 V CB 0.101 31.790 31.823 -0.224 0.000 0.988 27 V HN 0.131 8.443 8.190 0.204 0.000 0.471 28 Y N 6.333 126.508 120.300 -0.208 0.000 2.307 28 Y HA 0.282 5.096 4.550 0.195 -0.147 0.324 28 Y C -0.047 175.657 175.900 -0.326 0.000 1.238 28 Y CA -1.391 56.679 58.100 -0.050 0.000 1.280 28 Y CB 1.651 40.133 38.460 0.037 0.000 1.248 28 Y HN 1.012 9.264 8.280 0.139 0.112 0.508 29 F N -1.964 118.111 119.950 0.207 0.000 2.551 29 F HA 0.918 5.923 4.527 0.268 -0.317 0.316 29 F C -0.792 175.247 175.800 0.399 0.000 1.089 29 F CA -2.207 55.950 58.000 0.261 0.000 0.915 29 F CB 3.795 42.800 39.000 0.008 0.000 1.186 29 F HN 0.278 8.867 8.300 0.481 0.000 0.456 30 V N 2.261 122.531 119.914 0.593 0.000 2.419 30 V HA 0.430 4.964 4.120 0.330 -0.217 0.287 30 V C -1.545 174.678 176.094 0.215 0.000 1.017 30 V CA -1.112 61.406 62.300 0.363 0.000 0.844 30 V CB 1.770 33.730 31.823 0.229 0.000 1.011 30 V HN 0.402 8.921 8.190 0.604 0.034 0.429 31 N N 6.439 125.006 118.700 -0.222 0.000 2.434 31 N HA 0.165 4.721 4.740 -0.548 -0.144 0.272 31 N C 0.425 175.704 175.510 -0.385 0.000 1.040 31 N CA -1.094 51.541 53.050 -0.691 0.000 0.956 31 N CB 1.961 39.456 38.487 -1.653 0.000 1.108 31 N HN 0.339 8.592 8.380 -0.212 0.000 0.481 32 H N 3.851 122.805 119.070 -0.193 0.000 2.562 32 H HA 0.208 4.706 4.556 -0.097 0.000 0.267 32 H C 1.015 176.269 175.328 -0.123 0.000 0.959 32 H CA 1.196 57.176 56.048 -0.113 0.000 1.204 32 H CB 0.368 30.098 29.762 -0.052 0.000 1.430 32 H HN 0.111 7.956 8.280 -0.725 0.000 0.545 33 K N -0.180 120.023 120.400 -0.327 0.000 2.025 33 K HA -0.189 4.130 4.320 -0.002 0.000 0.207 33 K C 1.441 177.952 176.600 -0.148 0.000 1.049 33 K CA 2.430 58.616 56.287 -0.167 0.000 0.933 33 K CB 0.419 32.769 32.500 -0.251 0.000 0.714 33 K HN -0.083 7.879 8.250 -0.686 -0.124 0.438 34 N N -3.728 114.830 118.700 -0.236 0.000 2.254 34 N HA 0.042 4.706 4.740 -0.126 0.000 0.190 34 N C -1.118 174.299 175.510 -0.156 0.000 1.107 34 N CA -0.378 52.562 53.050 -0.184 0.000 0.869 34 N CB 0.977 39.332 38.487 -0.221 0.000 0.983 34 N HN -0.199 8.347 8.380 -0.359 -0.381 0.487 35 R N -2.247 118.154 120.500 -0.165 0.000 2.532 35 R HA -0.432 3.999 4.340 -0.083 -0.141 0.317 35 R C -1.554 174.682 176.300 -0.107 0.000 1.026 35 R CA 1.092 57.132 56.100 -0.101 0.000 0.846 35 R CB -1.947 28.325 30.300 -0.048 0.000 2.375 35 R HN -0.203 7.798 8.270 -0.209 0.143 0.497 36 T N 5.061 119.537 114.554 -0.129 0.000 3.012 36 T HA 0.292 4.618 4.350 -0.039 0.000 0.330 36 T C -2.267 172.468 174.700 0.059 0.000 1.321 36 T CA -0.456 61.605 62.100 -0.066 0.000 1.067 36 T CB 2.491 71.303 68.868 -0.094 0.000 1.235 36 T HN 0.058 8.198 8.240 -0.167 0.000 0.479 37 T N 8.615 123.215 114.554 0.078 0.000 2.888 37 T HA 0.976 5.817 4.350 0.290 -0.316 0.284 37 T C -0.775 173.937 174.700 0.019 0.000 1.017 37 T CA -1.174 61.007 62.100 0.135 0.000 1.022 37 T CB 1.642 70.549 68.868 0.064 0.000 1.013 37 T HN 0.024 8.268 8.240 0.007 0.000 0.465 38 Q N 4.371 124.210 119.800 0.065 0.000 2.284 38 Q HA 0.339 4.359 4.340 -0.533 0.000 0.269 38 Q C -1.772 174.216 176.000 -0.021 0.000 1.026 38 Q CA -1.229 54.454 55.803 -0.200 0.000 0.831 38 Q CB 4.496 33.073 28.738 -0.268 0.000 1.322 38 Q HN 0.424 8.856 8.270 0.269 0.000 0.419 39 W N 1.523 122.815 121.300 -0.014 0.000 2.316 39 W HA 0.296 4.874 4.660 -0.135 0.000 0.321 39 W C 0.919 177.488 176.519 0.083 0.000 1.203 39 W CA -2.089 55.233 57.345 -0.039 0.000 1.214 39 W CB 0.283 29.683 29.460 -0.100 0.000 1.169 39 W HN 0.300 7.885 8.180 -0.993 0.000 0.561 40 E N 0.489 120.962 120.200 0.455 0.000 4.540 40 E HA -0.438 4.157 4.350 0.289 -0.071 0.175 40 E C -1.629 175.230 176.600 0.432 0.000 1.236 40 E CA 3.651 60.245 56.400 0.325 0.000 2.396 40 E CB -0.407 29.350 29.700 0.096 0.000 1.797 40 E HN 0.337 8.947 8.360 0.417 0.000 0.437 41 D N -3.265 117.185 120.400 0.083 0.000 2.734 41 D HA 0.231 3.991 4.640 -1.467 0.000 0.224 41 D C -2.718 173.094 176.300 -0.814 0.000 1.222 41 D CA -1.151 52.498 54.000 -0.585 0.000 0.761 41 D CB 2.048 42.724 40.800 -0.207 0.000 1.569 41 D HN 0.034 8.320 8.370 0.043 0.110 0.477 42 P HA 0.171 4.317 4.420 -0.693 -0.142 0.241 42 P C -0.517 176.533 177.300 -0.417 0.000 1.760 42 P CA -0.015 62.559 63.100 -0.876 0.000 1.081 42 P CB -1.777 29.100 31.700 -1.371 0.000 1.975 43 R N 1.240 121.586 120.500 -0.256 0.000 4.739 43 R HA -0.019 4.262 4.340 -0.099 0.000 0.203 43 R C -0.415 175.855 176.300 -0.049 0.000 2.125 43 R CA -0.545 55.495 56.100 -0.101 0.000 1.743 43 R CB -2.196 28.093 30.300 -0.019 0.000 1.271 43 R HN 0.074 8.138 8.270 -0.264 0.048 0.746 44 T N 0.046 114.564 114.554 -0.061 0.000 3.852 44 T HA -0.494 3.862 4.350 0.011 0.000 0.361 44 T C -0.227 174.467 174.700 -0.011 0.000 0.759 44 T CA 1.779 63.873 62.100 -0.011 0.000 1.899 44 T CB -1.839 67.031 68.868 0.005 0.000 1.822 44 T HN 0.520 8.587 8.240 -0.102 0.111 0.778 45 Q N -2.018 117.752 119.800 -0.049 0.000 1.932 45 Q HA -0.467 3.886 4.340 -0.125 -0.088 0.407 45 Q C -0.710 175.316 176.000 0.043 0.000 0.787 45 Q CA 2.063 57.833 55.803 -0.055 0.000 0.852 45 Q CB -1.992 26.699 28.738 -0.078 0.000 3.472 45 Q HN -0.004 8.398 8.270 -0.088 -0.185 0.793 46 G N -2.330 106.500 108.800 0.051 0.000 2.403 46 G HA2 -0.186 3.848 3.960 0.123 0.000 0.216 46 G HA3 -0.186 3.817 3.960 0.072 0.000 0.216 46 G C 0.570 175.508 174.900 0.062 0.000 1.154 46 G CA 1.025 46.174 45.100 0.081 0.000 0.784 46 G HN 0.367 8.670 8.290 0.021 0.000 0.538 47 Q N 0.030 119.854 119.800 0.039 0.000 2.061 47 Q HA -0.207 4.152 4.340 0.031 0.000 0.204 47 Q C 0.239 176.260 176.000 0.035 0.000 0.984 47 Q CA 0.542 56.363 55.803 0.031 0.000 0.846 47 Q CB 0.014 28.764 28.738 0.020 0.000 0.902 47 Q HN -0.180 8.108 8.270 0.030 0.000 0.421 48 E N -2.428 117.793 120.200 0.035 0.000 2.252 48 E HA -0.377 4.157 4.350 0.027 -0.168 0.199 48 E C -1.028 175.586 176.600 0.023 0.000 1.352 48 E CA 0.748 57.171 56.400 0.037 0.000 0.682 48 E CB -0.817 28.923 29.700 0.067 0.000 1.142 48 E HN -0.384 7.885 8.360 0.031 0.110 0.367 49 V N -1.719 118.202 119.914 0.012 0.000 3.155 49 V HA -0.054 4.069 4.120 0.005 0.000 0.225 49 V C 1.107 177.202 176.094 0.003 0.000 1.462 49 V CA 0.505 62.809 62.300 0.007 0.000 1.270 49 V CB 0.832 32.660 31.823 0.009 0.000 1.112 49 V HN -0.314 7.882 8.190 0.011 0.000 0.479 50 S N 2.825 118.529 115.700 0.007 0.000 2.359 50 S HA -0.197 4.279 4.470 0.010 0.000 0.224 50 S C 1.501 176.104 174.600 0.004 0.000 1.035 50 S CA 3.638 61.845 58.200 0.011 0.000 1.018 50 S CB 0.020 63.235 63.200 0.026 0.000 0.876 50 S HN -0.711 7.604 8.310 0.009 0.000 0.448 51 L N -0.757 120.461 121.223 -0.008 0.000 2.645 51 L HA 0.019 4.350 4.340 -0.015 0.000 0.234 51 L C -0.201 176.655 176.870 -0.023 0.000 1.165 51 L CA 0.627 55.453 54.840 -0.023 0.000 0.944 51 L CB -0.781 41.243 42.059 -0.057 0.000 1.149 51 L HN -0.361 7.863 8.230 -0.010 0.000 0.446 52 I N -1.494 119.066 120.570 -0.017 0.000 4.187 52 I HA 0.172 4.320 4.170 -0.037 0.000 0.326 52 I C 1.938 178.041 176.117 -0.023 0.000 1.302 52 I CA -1.556 59.729 61.300 -0.025 0.000 1.196 52 I CB -0.564 37.425 38.000 -0.017 0.000 1.095 52 I HN 0.033 7.990 8.210 -0.010 0.247 0.411 53 N N 2.618 121.309 118.700 -0.014 0.000 2.244 53 N HA -0.192 4.540 4.740 -0.013 0.000 0.183 53 N C 0.462 175.964 175.510 -0.014 0.000 1.016 53 N CA 2.732 55.775 53.050 -0.012 0.000 0.866 53 N CB 0.648 39.132 38.487 -0.005 0.000 0.980 53 N HN -0.229 8.033 8.380 -0.010 0.112 0.430 54 E N -3.614 116.577 120.200 -0.014 0.000 2.948 54 E HA 0.138 4.478 4.350 -0.017 0.000 0.186 54 E C -1.642 174.947 176.600 -0.017 0.000 0.951 54 E CA -0.049 56.343 56.400 -0.014 0.000 1.308 54 E CB 1.254 30.949 29.700 -0.007 0.000 1.037 54 E HN -0.168 8.158 8.360 -0.014 0.025 0.469 55 G N 0.638 109.424 108.800 -0.024 0.000 2.873 55 G HA2 0.336 4.286 3.960 -0.016 0.000 0.340 55 G HA3 0.336 4.471 3.960 -0.025 -0.190 0.340 55 G C -2.266 172.612 174.900 -0.037 0.000 1.171 55 G CA -2.402 42.683 45.100 -0.024 0.000 1.113 55 G HN -0.316 7.848 8.290 -0.026 0.110 0.471 56 P HA 0.101 4.473 4.420 -0.081 0.000 0.244 56 P C -1.660 175.651 177.300 0.019 0.000 1.632 56 P CA 0.085 63.162 63.100 -0.039 0.000 0.944 56 P CB 0.314 31.995 31.700 -0.031 0.000 1.569 57 L N -3.273 117.973 121.223 0.039 0.000 1.998 57 L HA 0.384 4.902 4.340 0.296 0.000 0.194 57 L C -2.692 174.256 176.870 0.130 0.000 1.198 57 L CA 1.057 55.975 54.840 0.129 0.000 1.134 57 L CB -0.508 41.581 42.059 0.051 0.000 2.366 57 L HN -0.173 7.933 8.230 0.003 0.125 0.504 58 P HA 0.650 5.127 4.420 0.096 0.000 0.209 58 P C -2.386 174.922 177.300 0.013 0.000 1.872 58 P CA -2.536 60.586 63.100 0.037 0.000 1.020 58 P CB -0.678 31.002 31.700 -0.034 0.000 1.813 59 P HA 0.071 4.498 4.420 0.012 0.000 0.226 59 P C -0.514 176.901 177.300 0.192 0.000 1.758 59 P CA -0.937 62.200 63.100 0.062 0.000 0.896 59 P CB -1.884 29.800 31.700 -0.027 0.000 1.784 60 G N -2.554 106.289 108.800 0.072 0.000 2.160 60 G HA2 -0.316 3.688 3.960 -0.159 0.000 0.251 60 G HA3 -0.316 3.611 3.960 -0.055 0.000 0.251 60 G C -0.576 174.347 174.900 0.039 0.000 1.008 60 G CA 0.356 45.440 45.100 -0.026 0.000 0.724 60 G HN 0.024 8.328 8.290 -0.008 -0.020 0.514 61 W N -1.383 119.872 121.300 -0.075 0.000 2.655 61 W HA 0.581 5.353 4.660 -0.013 -0.120 0.358 61 W C -1.487 175.058 176.519 0.044 0.000 1.100 61 W CA -1.840 55.516 57.345 0.018 0.000 1.195 61 W CB 2.860 32.402 29.460 0.136 0.000 1.403 61 W HN -0.618 7.805 8.180 0.341 -0.038 0.589 62 E N -1.093 119.282 120.200 0.291 0.000 2.248 62 E HA 0.423 4.873 4.350 0.166 0.000 0.267 62 E C -1.335 175.358 176.600 0.156 0.000 0.877 62 E CA -2.451 54.058 56.400 0.182 0.000 0.759 62 E CB 4.021 33.788 29.700 0.111 0.000 1.182 62 E HN 0.370 8.786 8.360 0.276 0.109 0.418 63 I N 0.741 121.346 120.570 0.059 0.000 2.452 63 I HA 0.426 4.805 4.170 -0.138 -0.292 0.287 63 I C -0.627 175.521 176.117 0.053 0.000 1.079 63 I CA -0.642 60.639 61.300 -0.031 0.000 1.387 63 I CB 0.347 38.300 38.000 -0.078 0.000 1.404 63 I HN 0.316 8.574 8.210 0.080 0.000 0.522 64 R N 8.497 129.040 120.500 0.072 0.000 2.265 64 R HA 0.376 4.626 4.340 -0.150 0.000 0.328 64 R C -1.427 174.954 176.300 0.134 0.000 0.969 64 R CA -2.449 53.656 56.100 0.009 0.000 0.832 64 R CB 2.005 32.315 30.300 0.017 0.000 1.139 64 R HN 0.394 8.603 8.270 0.101 0.122 0.457 65 Y N 4.491 124.866 120.300 0.125 0.000 2.326 65 Y HA 0.989 5.922 4.550 0.172 -0.280 0.337 65 Y C -0.036 175.954 175.900 0.149 0.000 1.023 65 Y CA -3.380 54.799 58.100 0.132 0.000 1.143 65 Y CB 0.632 39.126 38.460 0.056 0.000 1.183 65 Y HN 0.246 8.116 8.280 -0.684 0.000 0.485 66 T N -1.186 113.572 114.554 0.341 0.000 2.907 66 T HA 0.289 4.729 4.350 0.150 0.000 0.284 66 T C 1.219 176.057 174.700 0.231 0.000 1.004 66 T CA -2.336 59.910 62.100 0.244 0.000 1.063 66 T CB 2.104 71.140 68.868 0.281 0.000 0.992 66 T HN 0.519 8.898 8.240 0.404 0.104 0.483 67 A N 5.622 128.544 122.820 0.171 0.000 2.009 67 A HA -0.348 4.070 4.320 0.164 0.000 0.222 67 A C 0.947 178.599 177.584 0.113 0.000 1.175 67 A CA 2.585 54.706 52.037 0.139 0.000 0.651 67 A CB -1.159 17.898 19.000 0.097 0.000 0.815 67 A HN 0.762 8.996 8.150 0.140 0.000 0.459 68 A N -3.042 119.848 122.820 0.116 0.000 2.172 68 A HA -0.078 4.284 4.320 0.070 0.000 0.216 68 A C 0.713 178.346 177.584 0.083 0.000 1.154 68 A CA 0.447 52.538 52.037 0.091 0.000 0.701 68 A CB -0.249 18.808 19.000 0.096 0.000 0.789 68 A HN 0.095 8.300 8.150 0.131 0.024 0.465 69 G N -2.126 106.739 108.800 0.107 0.000 2.141 69 G HA2 -0.363 3.644 3.960 0.079 0.000 0.195 69 G HA3 -0.363 3.622 3.960 0.042 0.000 0.195 69 G C -1.431 173.509 174.900 0.067 0.000 1.012 69 G CA -0.464 44.681 45.100 0.075 0.000 0.696 69 G HN 0.191 8.358 8.290 0.147 0.211 0.508 70 E N 0.220 120.484 120.200 0.107 0.000 2.175 70 E HA 0.167 4.490 4.350 -0.044 0.000 0.278 70 E C -1.337 175.262 176.600 -0.001 0.000 0.969 70 E CA -1.915 54.485 56.400 0.000 0.000 0.796 70 E CB 1.778 31.454 29.700 -0.040 0.000 1.104 70 E HN -0.672 7.792 8.360 0.174 0.000 0.395 71 R N 5.631 126.046 120.500 -0.141 0.000 2.265 71 R HA 0.336 4.929 4.340 0.119 -0.182 0.319 71 R C -0.377 175.724 176.300 -0.332 0.000 1.006 71 R CA -0.782 55.258 56.100 -0.100 0.000 0.880 71 R CB 0.803 31.031 30.300 -0.120 0.000 1.077 71 R HN 0.396 8.558 8.270 -0.181 0.000 0.454 72 F N 1.492 121.412 119.950 -0.049 0.000 2.585 72 F HA 0.233 4.749 4.527 -0.018 0.000 0.350 72 F C -0.567 175.152 175.800 -0.135 0.000 1.074 72 F CA -1.521 56.470 58.000 -0.015 0.000 1.032 72 F CB 2.518 41.593 39.000 0.124 0.000 1.330 72 F HN 0.578 8.941 8.300 0.313 0.125 0.495 73 F N -2.245 117.912 119.950 0.344 0.000 2.470 73 F HA 0.436 5.281 4.527 0.318 -0.127 0.329 73 F C -0.478 175.523 175.800 0.336 0.000 1.072 73 F CA -0.691 57.530 58.000 0.368 0.000 0.989 73 F CB 3.227 42.493 39.000 0.443 0.000 1.193 73 F HN 1.075 9.644 8.300 0.649 0.121 0.481 74 V N 0.590 120.791 119.914 0.479 0.000 2.569 74 V HA 0.720 5.137 4.120 0.044 -0.272 0.301 74 V C -1.799 174.077 176.094 -0.364 0.000 1.044 74 V CA -1.364 60.980 62.300 0.073 0.000 0.874 74 V CB 3.386 35.230 31.823 0.035 0.000 1.002 74 V HN 0.090 8.672 8.190 0.654 0.000 0.424 75 D N 5.402 125.318 120.400 -0.807 0.000 2.248 75 D HA 0.482 4.203 4.640 -1.532 0.000 0.246 75 D C -0.198 175.816 176.300 -0.476 0.000 1.027 75 D CA -1.789 51.454 54.000 -1.262 0.000 0.853 75 D CB 2.964 42.655 40.800 -1.848 0.000 1.243 75 D HN 0.608 8.672 8.370 -0.511 0.000 0.462 76 H N 0.580 119.382 119.070 -0.448 0.000 2.553 76 H HA 0.165 4.585 4.556 -0.228 0.000 0.265 76 H C 0.170 175.365 175.328 -0.222 0.000 0.964 76 H CA 0.496 56.388 56.048 -0.260 0.000 1.156 76 H CB 0.164 29.813 29.762 -0.188 0.000 1.411 76 H HN 0.523 8.565 8.280 -0.397 0.000 0.558 77 N N 1.283 119.982 118.700 -0.001 0.000 2.171 77 N HA -0.106 4.525 4.740 -0.181 0.000 0.184 77 N C 1.261 176.709 175.510 -0.102 0.000 1.021 77 N CA 2.383 55.385 53.050 -0.079 0.000 0.854 77 N CB 0.291 38.782 38.487 0.007 0.000 0.994 77 N HN 0.085 8.494 8.380 -0.021 -0.042 0.426 78 T N -2.524 111.971 114.554 -0.098 0.000 3.023 78 T HA 0.084 4.394 4.350 -0.067 0.000 0.253 78 T C -1.162 173.488 174.700 -0.084 0.000 1.038 78 T CA 0.050 62.105 62.100 -0.075 0.000 0.962 78 T CB 1.204 70.047 68.868 -0.042 0.000 1.018 78 T HN 0.214 8.919 8.240 -0.129 -0.543 0.521 79 R N -0.248 120.187 120.500 -0.109 0.000 3.144 79 R HA -0.430 3.947 4.340 -0.098 -0.096 0.255 79 R C -1.752 174.499 176.300 -0.081 0.000 0.949 79 R CA 1.000 57.044 56.100 -0.093 0.000 0.649 79 R CB -2.523 27.731 30.300 -0.077 0.000 1.229 79 R HN -0.496 7.680 8.270 -0.131 0.016 0.440 80 R N -1.155 119.281 120.500 -0.106 0.000 2.686 80 R HA 0.345 4.665 4.340 -0.034 0.000 0.286 80 R C -1.576 174.706 176.300 -0.030 0.000 0.969 80 R CA -1.128 54.940 56.100 -0.054 0.000 0.898 80 R CB 3.652 33.938 30.300 -0.023 0.000 1.183 80 R HN -0.267 7.900 8.270 -0.170 0.000 0.456 81 T N 2.332 116.896 114.554 0.017 0.000 2.888 81 T HA 0.953 5.627 4.350 0.138 -0.241 0.284 81 T C -0.749 174.050 174.700 0.165 0.000 1.017 81 T CA -1.521 60.627 62.100 0.080 0.000 1.022 81 T CB 1.408 70.263 68.868 -0.022 0.000 1.013 81 T HN 0.072 8.316 8.240 0.006 0.000 0.465 82 T N 6.520 121.279 114.554 0.343 0.000 2.886 82 T HA 0.174 4.742 4.350 0.363 0.000 0.330 82 T C -1.198 173.897 174.700 0.657 0.000 1.488 82 T CA -1.430 60.930 62.100 0.433 0.000 1.054 82 T CB 1.322 70.407 68.868 0.361 0.000 1.348 82 T HN 0.601 8.995 8.240 0.425 0.101 0.489 83 F N 5.269 125.499 119.950 0.467 0.000 2.134 83 F HA -0.246 4.493 4.527 0.354 0.000 0.299 83 F C -0.578 175.467 175.800 0.408 0.000 1.097 83 F CA 2.969 61.191 58.000 0.369 0.000 1.264 83 F CB 0.769 39.897 39.000 0.214 0.000 1.001 83 F HN 0.675 9.358 8.300 0.638 0.000 0.479 84 E N -4.486 115.896 120.200 0.303 0.000 4.551 84 E HA 0.001 4.510 4.350 0.264 0.000 0.175 84 E C -0.874 175.593 176.600 -0.222 0.000 1.154 84 E CA -0.086 56.343 56.400 0.048 0.000 0.860 84 E CB 1.047 30.718 29.700 -0.048 0.000 2.083 84 E HN -1.002 7.585 8.360 0.380 0.000 0.446 85 D N -2.346 117.891 120.400 -0.273 0.000 2.954 85 D HA -0.145 4.419 4.640 -0.127 0.000 0.238 85 D C -1.265 174.736 176.300 -0.498 0.000 0.925 85 D CA 1.925 55.774 54.000 -0.251 0.000 1.960 85 D CB -2.524 38.267 40.800 -0.016 0.000 1.294 85 D HN 0.185 8.444 8.370 -0.184 0.000 0.616 86 P HA -0.065 3.911 4.420 -0.740 0.000 0.214 86 P C -0.548 176.346 177.300 -0.676 0.000 1.162 86 P CA 0.946 63.425 63.100 -1.035 0.000 0.871 86 P CB 0.429 30.982 31.700 -1.911 0.000 0.783 87 R N -2.268 117.808 120.500 -0.707 0.000 2.536 87 R HA 0.282 4.439 4.340 -0.305 0.000 0.269 87 R C -2.601 173.527 176.300 -0.287 0.000 1.113 87 R CA -2.294 53.572 56.100 -0.389 0.000 0.948 87 R CB 1.871 31.997 30.300 -0.290 0.000 1.237 87 R HN -0.339 7.304 8.270 -1.045 0.000 0.441 88 P HA 0.000 4.371 4.420 -0.081 0.000 0.216 88 P CA 0.000 63.046 63.100 -0.090 0.000 0.800 88 P CB 0.000 31.657 31.700 -0.071 0.000 0.726