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 2kn9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAHHHHHHMG TLEAQTQGPG SMNDYKLFRC IQCGFEYDEA LGWPEDGIAA DATA SEQUENCE GTRWDDIPDD WSCPDCGAAK SDFEMVEVAR 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 M HA 0.000 4.471 4.480 -0.015 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.613 32.600 0.021 0.000 1.302 2 A N 5.121 127.881 122.820 -0.099 0.000 2.450 2 A HA 0.151 4.315 4.320 -0.258 0.000 0.255 2 A C -0.696 176.714 177.584 -0.291 0.000 1.096 2 A CA 0.374 52.251 52.037 -0.268 0.000 0.778 2 A CB 0.480 19.243 19.000 -0.395 0.000 1.031 2 A HN 0.202 8.296 8.150 -0.093 0.000 0.494 3 H N 0.247 119.154 119.070 -0.272 0.000 3.052 3 H HA 0.143 4.562 4.556 -0.228 0.000 0.257 3 H C -1.279 173.938 175.328 -0.184 0.000 1.193 3 H CA -1.055 54.878 56.048 -0.192 0.000 1.072 3 H CB 0.317 30.056 29.762 -0.038 0.000 1.685 3 H HN 0.107 7.960 8.280 -0.711 0.000 0.630 4 H N 0.577 119.446 119.070 -0.335 0.000 2.732 4 H HA 0.081 4.537 4.556 -0.167 0.000 0.351 4 H C -1.008 174.037 175.328 -0.472 0.000 1.090 4 H CA 0.182 56.043 56.048 -0.313 0.000 1.431 4 H CB 0.447 30.002 29.762 -0.346 0.000 1.447 4 H HN -0.480 7.292 8.280 -0.846 0.000 0.582 5 H N 1.097 120.071 119.070 -0.161 0.000 2.895 5 H HA 0.174 4.589 4.556 -0.234 0.000 0.373 5 H C -0.876 174.196 175.328 -0.426 0.000 1.174 5 H CA -0.448 55.434 56.048 -0.276 0.000 1.144 5 H CB 2.529 32.140 29.762 -0.252 0.000 1.793 5 H HN 0.150 8.424 8.280 -0.010 0.000 0.551 6 H N 0.553 119.578 119.070 -0.076 0.000 2.499 6 H HA 0.360 4.850 4.556 -0.111 0.000 0.340 6 H C -0.372 174.782 175.328 -0.291 0.000 1.148 6 H CA -0.578 55.382 56.048 -0.147 0.000 1.215 6 H CB 1.243 30.946 29.762 -0.097 0.000 1.529 6 H HN 0.245 8.477 8.280 -0.081 0.000 0.510 7 H N 0.733 119.833 119.070 0.051 0.000 2.499 7 H HA 0.197 4.675 4.556 -0.130 0.000 0.340 7 H C -0.420 174.853 175.328 -0.091 0.000 1.148 7 H CA -0.945 55.072 56.048 -0.052 0.000 1.215 7 H CB 1.264 31.038 29.762 0.020 0.000 1.529 7 H HN 0.147 8.516 8.280 0.148 0.000 0.510 8 H N 2.797 121.995 119.070 0.213 0.000 2.722 8 H HA 0.090 4.706 4.556 0.100 0.000 0.328 8 H C -0.170 175.215 175.328 0.094 0.000 1.067 8 H CA 0.187 56.307 56.048 0.120 0.000 1.447 8 H CB 0.495 30.312 29.762 0.091 0.000 1.469 8 H HN 0.174 8.520 8.280 0.111 0.000 0.544 9 M N 3.427 123.134 119.600 0.178 0.000 2.492 9 M HA 0.046 4.585 4.480 0.098 0.000 0.262 9 M C 0.562 176.915 176.300 0.088 0.000 1.090 9 M CA -0.048 55.316 55.300 0.107 0.000 1.110 9 M CB 0.407 33.052 32.600 0.075 0.000 1.407 9 M HN 0.307 8.706 8.290 0.180 0.000 0.470 10 G N -0.573 108.288 108.800 0.101 0.000 2.516 10 G HA2 -0.226 3.769 3.960 0.058 0.000 0.220 10 G HA3 -0.226 3.765 3.960 0.051 0.000 0.220 10 G C -0.941 173.983 174.900 0.040 0.000 1.165 10 G CA -0.425 44.712 45.100 0.061 0.000 1.013 10 G HN 0.106 8.441 8.290 0.141 0.040 0.590 11 T N 1.895 116.466 114.554 0.028 0.000 2.770 11 T HA 0.236 4.599 4.350 0.022 0.000 0.283 11 T C -0.063 174.650 174.700 0.022 0.000 0.988 11 T CA -0.779 61.334 62.100 0.021 0.000 0.957 11 T CB 0.397 69.274 68.868 0.015 0.000 0.930 11 T HN -0.080 8.176 8.240 0.027 0.000 0.443 12 L N 2.830 124.066 121.223 0.022 0.000 2.262 12 L HA 0.483 4.834 4.340 0.018 0.000 0.288 12 L C -0.527 176.354 176.870 0.018 0.000 1.035 12 L CA -0.512 54.340 54.840 0.019 0.000 0.820 12 L CB 0.146 42.217 42.059 0.020 0.000 1.204 12 L HN 0.314 8.558 8.230 0.023 0.000 0.424 13 E N 5.244 125.454 120.200 0.016 0.000 1.858 13 E HA -0.050 4.310 4.350 0.017 0.000 0.267 13 E C -0.614 175.995 176.600 0.015 0.000 1.215 13 E CA 0.094 56.504 56.400 0.016 0.000 0.952 13 E CB -0.670 29.038 29.700 0.013 0.000 1.058 13 E HN 0.608 8.977 8.360 0.015 0.000 0.407 14 A N 6.195 129.026 122.820 0.018 0.000 2.238 14 A HA -0.051 4.277 4.320 0.014 0.000 0.210 14 A C 1.092 178.687 177.584 0.019 0.000 1.179 14 A CA 1.113 53.160 52.037 0.017 0.000 0.827 14 A CB 0.276 19.287 19.000 0.019 0.000 0.856 14 A HN 0.402 8.564 8.150 0.020 0.000 0.488 15 Q N -0.733 119.081 119.800 0.023 0.000 1.916 15 Q HA -0.221 4.139 4.340 0.033 0.000 0.203 15 Q C 0.194 176.206 176.000 0.020 0.000 0.983 15 Q CA 0.886 56.706 55.803 0.027 0.000 0.846 15 Q CB -0.122 28.635 28.738 0.031 0.000 0.909 15 Q HN 0.108 8.335 8.270 0.022 0.056 0.427 16 T N -2.236 112.328 114.554 0.016 0.000 3.970 16 T HA -0.329 4.026 4.350 0.009 0.000 0.361 16 T C -1.370 173.337 174.700 0.011 0.000 0.758 16 T CA 0.157 62.264 62.100 0.011 0.000 1.940 16 T CB -0.366 68.506 68.868 0.007 0.000 1.821 16 T HN 0.061 8.311 8.240 0.017 0.000 0.818 17 Q N 0.044 119.853 119.800 0.015 0.000 2.288 17 Q HA -0.002 4.348 4.340 0.016 0.000 0.254 17 Q C 0.290 176.293 176.000 0.005 0.000 0.932 17 Q CA 0.786 56.598 55.803 0.015 0.000 0.902 17 Q CB 0.592 29.344 28.738 0.023 0.000 1.203 17 Q HN -0.250 8.029 8.270 0.016 0.000 0.415 18 G N 2.852 111.651 108.800 -0.002 0.000 2.667 18 G HA2 0.044 3.998 3.960 -0.010 0.000 0.244 18 G HA3 0.044 4.001 3.960 -0.006 0.000 0.244 18 G C -2.777 172.113 174.900 -0.017 0.000 3.242 18 G CA -0.503 44.592 45.100 -0.008 0.000 0.634 18 G HN 0.092 8.381 8.290 -0.001 0.000 0.410 19 P HA 0.190 4.582 4.420 -0.047 0.000 0.281 19 P C -0.457 176.823 177.300 -0.033 0.000 1.252 19 P CA -0.601 62.472 63.100 -0.046 0.000 0.778 19 P CB 0.934 32.588 31.700 -0.077 0.000 0.895 20 G N 2.739 111.522 108.800 -0.029 0.000 2.469 20 G HA2 -0.026 3.934 3.960 -0.001 0.000 0.293 20 G HA3 -0.026 3.932 3.960 -0.004 0.000 0.293 20 G C -0.150 174.758 174.900 0.013 0.000 0.982 20 G CA -0.119 44.977 45.100 -0.006 0.000 1.401 20 G HN 0.241 8.509 8.290 -0.037 0.000 0.453 21 S N 7.470 123.188 115.700 0.030 0.000 3.919 21 S HA -0.036 4.511 4.470 0.130 0.000 0.245 21 S C -0.539 174.112 174.600 0.084 0.000 1.344 21 S CA -0.041 58.207 58.200 0.080 0.000 0.896 21 S CB -1.300 61.937 63.200 0.061 0.000 1.557 21 S HN 0.025 8.345 8.310 0.017 0.000 0.468 22 M N 2.718 122.380 119.600 0.103 0.000 2.435 22 M HA 0.004 4.514 4.480 0.050 0.000 0.265 22 M C -0.356 175.991 176.300 0.078 0.000 1.104 22 M CA 1.209 56.555 55.300 0.076 0.000 1.140 22 M CB 0.947 33.587 32.600 0.067 0.000 1.372 22 M HN -0.445 7.875 8.290 0.121 0.043 0.456 23 N N -0.844 117.939 118.700 0.139 0.000 2.384 23 N HA 0.151 4.879 4.740 -0.021 0.000 0.301 23 N C -1.923 173.563 175.510 -0.039 0.000 1.133 23 N CA -0.598 52.459 53.050 0.011 0.000 0.853 23 N CB 2.340 40.788 38.487 -0.065 0.000 1.241 23 N HN -0.539 7.993 8.380 0.255 0.000 0.502 24 D N 2.725 123.033 120.400 -0.152 0.000 2.398 24 D HA -0.026 4.598 4.640 -0.028 0.000 0.250 24 D C -0.811 175.361 176.300 -0.214 0.000 1.287 24 D CA 0.393 54.323 54.000 -0.116 0.000 0.992 24 D CB -0.487 40.255 40.800 -0.095 0.000 1.071 24 D HN 0.235 8.507 8.370 -0.164 0.000 0.514 25 Y N 4.864 125.163 120.300 -0.002 0.000 2.432 25 Y HA 0.151 4.726 4.550 0.041 0.000 0.322 25 Y C 0.083 175.974 175.900 -0.015 0.000 1.246 25 Y CA 0.142 58.249 58.100 0.012 0.000 1.268 25 Y CB 2.832 41.294 38.460 0.002 0.000 1.276 25 Y HN -0.440 7.948 8.280 0.180 0.000 0.499 26 K N -1.141 119.371 120.400 0.186 0.000 2.258 26 K HA 0.344 4.623 4.320 -0.068 0.000 0.236 26 K C -1.613 174.948 176.600 -0.064 0.000 1.008 26 K CA -2.351 53.924 56.287 -0.020 0.000 0.869 26 K CB 3.483 35.894 32.500 -0.150 0.000 1.171 26 K HN 0.550 9.342 8.250 0.332 -0.343 0.447 27 L N -1.451 119.619 121.223 -0.256 0.000 2.325 27 L HA 0.810 5.293 4.340 -0.069 -0.184 0.278 27 L C -0.816 175.796 176.870 -0.430 0.000 1.023 27 L CA -1.262 53.459 54.840 -0.198 0.000 0.811 27 L CB 2.072 44.043 42.059 -0.147 0.000 1.249 27 L HN 0.279 8.319 8.230 -0.316 0.000 0.431 28 F N 1.168 121.135 119.950 0.027 0.000 2.496 28 F HA 0.891 5.661 4.527 -0.073 -0.288 0.341 28 F C -1.081 174.892 175.800 0.288 0.000 1.134 28 F CA -1.661 56.350 58.000 0.018 0.000 0.968 28 F CB 3.139 41.928 39.000 -0.353 0.000 1.205 28 F HN 1.257 9.609 8.300 0.286 0.121 0.436 29 R N 4.844 125.526 120.500 0.305 0.000 2.387 29 R HA 0.787 5.506 4.340 0.238 -0.236 0.314 29 R C -1.124 175.203 176.300 0.045 0.000 0.958 29 R CA -2.198 54.017 56.100 0.191 0.000 0.846 29 R CB 3.159 33.481 30.300 0.038 0.000 1.147 29 R HN 0.734 9.097 8.270 0.155 0.000 0.447 30 C N 7.712 126.885 119.300 -0.212 0.000 2.648 30 C HA 0.262 4.366 4.460 -0.943 -0.210 0.419 30 C C 1.200 176.045 174.990 -0.241 0.000 1.352 30 C CA -0.309 58.343 59.018 -0.610 0.000 1.816 30 C CB 0.100 27.420 27.740 -0.701 0.000 2.598 30 C HN 0.785 8.900 8.230 -0.001 0.114 0.598 31 I N 2.915 123.364 120.570 -0.202 0.000 3.578 31 I HA 0.145 4.270 4.170 -0.075 0.000 0.295 31 I C 0.594 176.657 176.117 -0.090 0.000 1.280 31 I CA 1.282 62.522 61.300 -0.100 0.000 1.347 31 I CB -0.076 37.889 38.000 -0.060 0.000 1.051 31 I HN 1.056 9.005 8.210 -0.252 0.110 0.460 32 Q N -0.058 119.666 119.800 -0.125 0.000 2.354 32 Q HA -0.084 4.214 4.340 -0.069 0.000 0.203 32 Q C 0.499 176.456 176.000 -0.073 0.000 0.933 32 Q CA 1.554 57.301 55.803 -0.094 0.000 0.901 32 Q CB 0.492 29.164 28.738 -0.111 0.000 1.007 32 Q HN 0.072 8.168 8.270 -0.191 0.060 0.495 33 C N -8.515 110.741 119.300 -0.073 0.000 3.558 33 C HA 0.584 5.028 4.460 -0.026 0.000 0.564 33 C C 0.487 175.475 174.990 -0.002 0.000 1.255 33 C CA -0.147 58.852 59.018 -0.031 0.000 2.589 33 C CB 3.567 31.291 27.740 -0.026 0.000 3.649 33 C HN -0.534 7.603 8.230 -0.100 0.033 0.478 34 G N 1.086 109.886 108.800 -0.000 0.000 2.164 34 G HA2 -0.264 3.764 3.960 -0.006 0.000 0.154 34 G HA3 -0.264 3.707 3.960 0.018 0.000 0.154 34 G C -1.827 173.115 174.900 0.071 0.000 1.014 34 G CA -0.221 44.890 45.100 0.019 0.000 0.683 34 G HN -0.384 7.887 8.290 -0.033 0.000 0.500 35 F N 2.933 122.853 119.950 -0.050 0.000 2.538 35 F HA -0.213 4.329 4.527 0.024 0.000 0.382 35 F C -1.688 174.184 175.800 0.120 0.000 1.069 35 F CA 0.388 58.395 58.000 0.013 0.000 1.138 35 F CB 0.791 39.778 39.000 -0.021 0.000 1.068 35 F HN -0.858 7.542 8.300 0.167 0.000 0.556 36 E N 8.673 128.644 120.200 -0.381 0.000 2.115 36 E HA 0.059 4.527 4.350 -0.017 -0.128 0.282 36 E C -1.545 174.843 176.600 -0.354 0.000 0.987 36 E CA -1.223 55.044 56.400 -0.222 0.000 0.797 36 E CB 1.010 30.637 29.700 -0.123 0.000 1.086 36 E HN 0.304 8.432 8.360 -0.387 0.000 0.397 37 Y N 7.508 127.712 120.300 -0.160 0.000 2.330 37 Y HA 0.104 4.550 4.550 -0.174 0.000 0.336 37 Y C -2.251 173.706 175.900 0.095 0.000 1.036 37 Y CA -0.582 57.505 58.100 -0.021 0.000 1.125 37 Y CB 2.228 40.845 38.460 0.263 0.000 1.194 37 Y HN 1.021 9.347 8.280 0.284 0.124 0.469 38 D N 8.639 128.683 120.400 -0.594 0.000 2.303 38 D HA 0.293 4.875 4.640 -0.301 -0.123 0.236 38 D C 0.067 175.858 176.300 -0.847 0.000 1.068 38 D CA -1.772 51.925 54.000 -0.505 0.000 0.830 38 D CB 1.992 42.639 40.800 -0.256 0.000 1.109 38 D HN 0.472 8.553 8.370 -0.482 0.000 0.496 39 E N 6.033 125.953 120.200 -0.466 0.000 2.204 39 E HA -0.281 3.879 4.350 -0.317 0.000 0.195 39 E C 1.456 177.770 176.600 -0.477 0.000 0.990 39 E CA 3.068 59.324 56.400 -0.240 0.000 0.821 39 E CB 0.141 30.043 29.700 0.336 0.000 0.750 39 E HN 0.440 8.696 8.360 -0.174 0.000 0.477 40 A N -3.224 119.247 122.820 -0.582 0.000 2.132 40 A HA -0.069 3.525 4.320 -1.210 0.000 0.213 40 A C 0.672 178.036 177.584 -0.366 0.000 1.154 40 A CA 1.699 53.293 52.037 -0.739 0.000 0.753 40 A CB -0.158 18.540 19.000 -0.504 0.000 0.826 40 A HN 0.414 8.666 8.150 -0.363 -0.320 0.469 41 L N -3.038 118.021 121.223 -0.273 0.000 2.221 41 L HA -0.091 4.185 4.340 -0.107 0.000 0.202 41 L C 0.260 177.105 176.870 -0.042 0.000 1.074 41 L CA 0.330 55.091 54.840 -0.131 0.000 0.795 41 L CB 1.214 43.224 42.059 -0.083 0.000 0.960 41 L HN -0.741 7.263 8.230 -0.338 0.023 0.458 42 G N -2.448 106.330 108.800 -0.037 0.000 2.693 42 G HA2 -0.301 3.905 3.960 0.410 0.000 0.226 42 G HA3 -0.301 3.752 3.960 0.155 0.000 0.226 42 G C -2.126 173.109 174.900 0.559 0.000 1.354 42 G CA -0.252 45.000 45.100 0.254 0.000 0.873 42 G HN -0.239 7.889 8.290 -0.270 0.000 0.562 43 W N 0.335 121.791 121.300 0.260 0.000 2.409 43 W HA 0.383 5.201 4.660 0.264 0.000 0.285 43 W C -2.669 173.946 176.519 0.161 0.000 1.030 43 W CA -2.405 55.101 57.345 0.268 0.000 1.330 43 W CB 2.102 31.802 29.460 0.400 0.000 1.236 43 W HN 0.247 8.548 8.180 0.408 0.125 0.341 44 P HA -0.139 4.257 4.420 -0.040 0.000 0.226 44 P C 0.287 177.465 177.300 -0.203 0.000 1.153 44 P CA 1.338 64.358 63.100 -0.134 0.000 0.777 44 P CB 0.209 31.828 31.700 -0.135 0.000 0.794 45 E N -2.515 117.398 120.200 -0.478 0.000 2.153 45 E HA -0.259 3.959 4.350 -0.220 0.000 0.194 45 E C 0.403 176.987 176.600 -0.027 0.000 0.988 45 E CA 2.436 58.635 56.400 -0.335 0.000 0.811 45 E CB -1.209 28.154 29.700 -0.562 0.000 0.746 45 E HN -0.025 7.765 8.360 -0.874 0.045 0.466 46 D N -3.765 116.727 120.400 0.153 0.000 2.355 46 D HA -0.027 4.763 4.640 0.249 0.000 0.206 46 D C 0.871 177.276 176.300 0.175 0.000 1.010 46 D CA 0.102 54.291 54.000 0.315 0.000 0.875 46 D CB 1.940 43.141 40.800 0.669 0.000 0.966 46 D HN -0.617 7.794 8.370 0.096 0.016 0.512 47 G N -0.879 107.985 108.800 0.107 0.000 2.205 47 G HA2 -0.325 3.647 3.960 0.020 0.000 0.180 47 G HA3 -0.325 3.661 3.960 0.044 0.000 0.180 47 G C -0.492 174.426 174.900 0.030 0.000 1.004 47 G CA -0.311 44.817 45.100 0.047 0.000 0.670 47 G HN -0.453 7.785 8.290 0.091 0.106 0.496 48 I N 3.296 123.905 120.570 0.065 0.000 2.494 48 I HA -0.161 3.971 4.170 -0.063 0.000 0.289 48 I C -0.774 175.383 176.117 0.067 0.000 1.106 48 I CA -1.528 59.783 61.300 0.017 0.000 1.369 48 I CB -2.119 35.875 38.000 -0.010 0.000 1.410 48 I HN -0.273 7.975 8.210 0.153 0.054 0.523 49 A N 8.390 131.224 122.820 0.023 0.000 2.322 49 A HA 0.121 4.452 4.320 0.018 0.000 0.269 49 A C -1.111 176.485 177.584 0.020 0.000 1.094 49 A CA -0.887 51.161 52.037 0.018 0.000 0.807 49 A CB 1.683 20.684 19.000 0.000 0.000 1.047 49 A HN -0.155 7.991 8.150 -0.006 0.000 0.487 50 A N 1.786 124.599 122.820 -0.011 0.000 2.515 50 A HA -0.267 4.003 4.320 -0.083 0.000 0.263 50 A C 0.831 178.347 177.584 -0.113 0.000 1.096 50 A CA 1.157 53.149 52.037 -0.075 0.000 0.769 50 A CB -1.025 17.924 19.000 -0.084 0.000 1.040 50 A HN 0.421 8.565 8.150 -0.010 0.000 0.505 51 G N 5.236 113.908 108.800 -0.213 0.000 2.184 51 G HA2 -0.256 3.372 3.960 -0.553 0.000 0.206 51 G HA3 -0.256 3.687 3.960 -0.028 0.000 0.206 51 G C -0.313 174.651 174.900 0.107 0.000 0.995 51 G CA -0.356 44.656 45.100 -0.147 0.000 0.651 51 G HN 0.554 8.686 8.290 -0.264 0.000 0.511 52 T N 5.260 119.856 114.554 0.071 0.000 2.799 52 T HA -0.119 4.279 4.350 0.081 0.000 0.296 52 T C -0.390 174.418 174.700 0.181 0.000 0.947 52 T CA 1.942 64.098 62.100 0.093 0.000 1.141 52 T CB 0.149 69.028 68.868 0.019 0.000 0.891 52 T HN -0.092 8.100 8.240 0.026 0.063 0.533 53 R N 6.355 126.956 120.500 0.168 0.000 2.560 53 R HA -0.016 4.699 4.340 0.350 -0.166 0.270 53 R C 1.022 177.387 176.300 0.109 0.000 1.074 53 R CA -1.542 54.690 56.100 0.219 0.000 1.140 53 R CB 0.532 30.936 30.300 0.175 0.000 1.073 53 R HN 0.544 8.885 8.270 0.118 0.000 0.527 54 W N 2.716 123.957 121.300 -0.098 0.000 2.364 54 W HA -0.347 4.008 4.660 -0.508 0.000 0.281 54 W C 0.393 176.758 176.519 -0.256 0.000 1.219 54 W CA 4.066 61.185 57.345 -0.378 0.000 1.220 54 W CB 0.412 29.426 29.460 -0.744 0.000 1.127 54 W HN 0.707 9.500 8.180 0.391 -0.378 0.556 55 D N -4.322 116.072 120.400 -0.009 0.000 2.183 55 D HA -0.214 4.384 4.640 -0.070 0.000 0.203 55 D C 0.442 176.662 176.300 -0.133 0.000 0.969 55 D CA 2.817 56.785 54.000 -0.055 0.000 0.842 55 D CB -0.109 40.708 40.800 0.028 0.000 0.957 55 D HN 0.096 8.499 8.370 0.109 0.032 0.484 56 D N -2.172 118.148 120.400 -0.134 0.000 2.289 56 D HA -0.058 4.515 4.640 -0.112 0.000 0.207 56 D C 0.633 176.781 176.300 -0.253 0.000 0.966 56 D CA 0.638 54.552 54.000 -0.143 0.000 0.868 56 D CB 0.932 41.683 40.800 -0.082 0.000 0.943 56 D HN -0.445 7.722 8.370 -0.094 0.148 0.514 57 I N 2.099 122.416 120.570 -0.421 0.000 2.517 57 I HA 0.007 3.836 4.170 -0.568 0.000 0.285 57 I C -1.878 173.933 176.117 -0.511 0.000 1.106 57 I CA -1.524 59.392 61.300 -0.641 0.000 1.402 57 I CB -0.402 36.910 38.000 -1.147 0.000 1.399 57 I HN -0.628 7.194 8.210 -0.418 0.136 0.535 58 P HA -0.027 4.300 4.420 -0.155 0.000 0.265 58 P C -0.564 176.644 177.300 -0.154 0.000 1.187 58 P CA 0.390 63.384 63.100 -0.177 0.000 0.766 58 P CB 0.682 32.336 31.700 -0.077 0.000 0.820 59 D N 0.928 121.258 120.400 -0.116 0.000 2.218 59 D HA -0.333 4.231 4.640 -0.126 0.000 0.204 59 D C 0.782 177.066 176.300 -0.027 0.000 0.976 59 D CA 2.676 56.627 54.000 -0.082 0.000 0.853 59 D CB 0.166 40.936 40.800 -0.050 0.000 0.939 59 D HN 0.414 8.723 8.370 -0.101 0.000 0.481 60 D N -3.110 117.284 120.400 -0.010 0.000 2.349 60 D HA -0.117 4.518 4.640 -0.008 0.000 0.224 60 D C -0.440 175.874 176.300 0.023 0.000 1.029 60 D CA 0.384 54.385 54.000 0.001 0.000 0.879 60 D CB -0.242 40.557 40.800 -0.002 0.000 0.906 60 D HN -0.016 8.312 8.370 -0.021 0.030 0.528 61 W N 2.440 123.634 121.300 -0.176 0.000 2.216 61 W HA -0.098 4.474 4.660 -0.146 0.000 0.326 61 W C -1.683 174.740 176.519 -0.160 0.000 1.319 61 W CA 1.544 58.769 57.345 -0.199 0.000 1.213 61 W CB 0.741 30.007 29.460 -0.324 0.000 1.171 61 W HN -0.448 7.586 8.180 0.107 0.210 0.557 62 S N 5.572 120.778 115.700 -0.823 0.000 2.607 62 S HA 0.206 4.514 4.470 -0.422 -0.091 0.303 62 S C -0.756 173.112 174.600 -1.220 0.000 1.086 62 S CA -2.618 55.154 58.200 -0.715 0.000 0.995 62 S CB 1.914 64.882 63.200 -0.387 0.000 1.084 62 S HN -0.371 7.374 8.310 -0.943 0.000 0.507 63 C N 3.201 122.112 119.300 -0.648 0.000 2.616 63 C HA 0.095 4.130 4.460 -0.707 0.000 0.402 63 C C -0.074 174.503 174.990 -0.688 0.000 1.436 63 C CA -1.349 57.322 59.018 -0.578 0.000 1.521 63 C CB -1.026 26.574 27.740 -0.233 0.000 2.413 63 C HN 0.624 8.572 8.230 -0.279 0.114 0.617 64 P HA -0.151 4.060 4.420 -0.348 0.000 0.228 64 P C -0.723 176.335 177.300 -0.404 0.000 1.151 64 P CA 1.946 64.757 63.100 -0.482 0.000 0.770 64 P CB -0.150 31.378 31.700 -0.288 0.000 0.786 65 D N -2.247 117.788 120.400 -0.609 0.000 2.183 65 D HA -0.088 4.408 4.640 -0.239 0.000 0.205 65 D C 0.625 176.789 176.300 -0.227 0.000 0.962 65 D CA 1.093 54.865 54.000 -0.380 0.000 0.849 65 D CB 1.007 41.544 40.800 -0.438 0.000 0.978 65 D HN -0.064 7.696 8.370 -0.887 0.078 0.488 66 C N -6.358 112.791 119.300 -0.252 0.000 4.259 66 C HA 0.565 4.948 4.460 -0.129 0.000 0.404 66 C C 1.181 176.072 174.990 -0.165 0.000 1.673 66 C CA -0.442 58.476 59.018 -0.167 0.000 2.002 66 C CB 2.746 30.401 27.740 -0.141 0.000 3.094 66 C HN -0.485 7.543 8.230 -0.336 0.000 0.681 67 G N 2.186 110.854 108.800 -0.219 0.000 2.132 67 G HA2 -0.393 3.449 3.960 -0.254 0.000 0.234 67 G HA3 -0.393 3.474 3.960 -0.154 0.000 0.234 67 G C -0.812 173.992 174.900 -0.160 0.000 0.989 67 G CA 0.160 45.141 45.100 -0.199 0.000 0.676 67 G HN 0.533 8.543 8.290 -0.287 0.108 0.522 68 A N -0.685 122.041 122.820 -0.157 0.000 2.406 68 A HA -0.122 4.152 4.320 -0.076 0.000 0.243 68 A C -0.883 176.692 177.584 -0.015 0.000 1.082 68 A CA -0.065 51.913 52.037 -0.097 0.000 0.786 68 A CB 1.248 20.159 19.000 -0.148 0.000 1.029 68 A HN -0.775 7.211 8.150 -0.195 0.047 0.495 69 A N 0.822 123.673 122.820 0.053 0.000 2.259 69 A HA 0.193 4.552 4.320 0.065 0.000 0.278 69 A C 1.895 179.704 177.584 0.375 0.000 1.107 69 A CA -1.217 50.898 52.037 0.131 0.000 0.828 69 A CB 1.086 20.141 19.000 0.092 0.000 1.111 69 A HN 0.201 8.675 8.150 0.028 -0.307 0.498 70 K N 0.667 121.295 120.400 0.379 0.000 2.147 70 K HA -0.363 4.521 4.320 0.941 0.000 0.205 70 K C 1.866 178.857 176.600 0.652 0.000 1.049 70 K CA 3.664 60.336 56.287 0.642 0.000 0.936 70 K CB -0.404 32.311 32.500 0.358 0.000 0.722 70 K HN 0.675 9.057 8.250 0.220 0.000 0.446 71 S N -4.467 111.459 115.700 0.376 0.000 2.555 71 S HA -0.130 4.515 4.470 0.292 0.000 0.230 71 S C -0.164 174.572 174.600 0.226 0.000 0.978 71 S CA 1.859 60.222 58.200 0.272 0.000 0.934 71 S CB -0.997 62.305 63.200 0.169 0.000 0.766 71 S HN 0.044 8.509 8.310 0.288 0.017 0.533 72 D N 1.498 122.046 120.400 0.247 0.000 2.328 72 D HA 0.189 4.854 4.640 0.042 0.000 0.221 72 D C -2.056 174.228 176.300 -0.027 0.000 1.072 72 D CA 1.144 55.183 54.000 0.065 0.000 0.850 72 D CB 0.748 41.519 40.800 -0.047 0.000 0.922 72 D HN -0.343 8.028 8.370 0.351 0.209 0.516 73 F N -1.410 118.640 119.950 0.166 0.000 2.458 73 F HA 0.286 5.071 4.527 0.136 -0.177 0.330 73 F C -0.205 175.637 175.800 0.071 0.000 1.082 73 F CA -0.761 57.322 58.000 0.138 0.000 0.995 73 F CB 3.116 42.200 39.000 0.140 0.000 1.170 73 F HN -0.438 8.003 8.300 0.555 0.191 0.478 74 E N 0.731 121.046 120.200 0.193 0.000 2.207 74 E HA 0.316 4.704 4.350 0.064 0.000 0.270 74 E C -1.472 175.073 176.600 -0.091 0.000 0.927 74 E CA -2.263 54.169 56.400 0.053 0.000 0.799 74 E CB 2.472 32.171 29.700 -0.001 0.000 1.172 74 E HN 0.762 9.116 8.360 0.195 0.122 0.404 75 M N 4.397 123.865 119.600 -0.220 0.000 2.135 75 M HA 0.253 4.155 4.480 -1.211 -0.148 0.345 75 M C -1.135 174.926 176.300 -0.399 0.000 1.340 75 M CA 0.065 55.012 55.300 -0.588 0.000 1.162 75 M CB 0.443 32.784 32.600 -0.432 0.000 1.570 75 M HN 0.410 8.635 8.290 -0.108 0.000 0.454 76 V N 8.092 127.745 119.914 -0.435 0.000 2.394 76 V HA 0.180 4.188 4.120 -0.186 0.000 0.282 76 V C -1.008 174.946 176.094 -0.233 0.000 1.031 76 V CA -1.417 60.733 62.300 -0.250 0.000 0.881 76 V CB 1.132 32.850 31.823 -0.176 0.000 0.982 76 V HN 1.152 8.847 8.190 -0.622 0.122 0.451 77 E N 7.127 127.232 120.200 -0.158 0.000 2.383 77 E HA -0.052 4.219 4.350 -0.133 0.000 0.264 77 E C -1.015 175.531 176.600 -0.090 0.000 1.050 77 E CA -0.090 56.239 56.400 -0.118 0.000 0.896 77 E CB 0.619 30.267 29.700 -0.086 0.000 0.982 77 E HN 0.323 8.601 8.360 -0.137 0.000 0.424 78 V N 2.643 122.516 119.914 -0.069 0.000 2.348 78 V HA -0.014 4.074 4.120 -0.054 0.000 0.270 78 V C -0.030 176.043 176.094 -0.035 0.000 1.037 78 V CA -0.210 62.061 62.300 -0.048 0.000 0.872 78 V CB 0.385 32.191 31.823 -0.029 0.000 1.002 78 V HN 0.253 8.404 8.190 -0.066 0.000 0.464 79 A N 7.074 129.874 122.820 -0.033 0.000 2.579 79 A HA 0.224 4.529 4.320 -0.025 0.000 0.273 79 A C -0.207 177.366 177.584 -0.019 0.000 1.363 79 A CA -0.073 51.949 52.037 -0.026 0.000 0.953 79 A CB 0.165 19.149 19.000 -0.026 0.000 1.034 79 A HN 0.403 8.530 8.150 -0.037 0.000 0.536 80 R N -0.975 119.516 120.500 -0.015 0.000 4.496 80 R HA -0.054 4.279 4.340 -0.010 0.000 0.211 80 R C -1.011 175.285 176.300 -0.006 0.000 1.738 80 R CA -0.138 55.957 56.100 -0.010 0.000 1.528 80 R CB -1.541 28.755 30.300 -0.006 0.000 1.414 80 R HN 0.070 8.221 8.270 -0.017 0.109 0.812 81 S N 0.000 115.695 115.700 -0.009 0.000 0.000 81 S HA 0.000 4.467 4.470 -0.005 0.000 0.000 81 S CA 0.000 58.196 58.200 -0.007 0.000 0.000 81 S CB 0.000 63.194 63.200 -0.010 0.000 0.000 81 S HN 0.000 8.237 8.310 -0.011 0.067 0.000