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 1mwn_2_B DATA FIRST_RESID 1 DATA SEQUENCE SELEKAMVAL IDVFHQYSGR EGDKHKLKKS ELKELINNEL SHFLEEIKEQ DATA SEQUENCE EVVDKVMETL DEDGDGECDF QEFMAFVSMV TTACHEFFEH E 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 S HA 0.000 4.471 4.470 0.001 0.000 0.327 1 S C 0.000 174.602 174.600 0.003 0.000 1.055 1 S CA 0.000 58.201 58.200 0.002 0.000 1.107 1 S CB 0.000 63.201 63.200 0.002 0.000 0.593 2 E N 3.066 123.268 120.200 0.003 0.000 2.106 2 E HA -0.121 4.233 4.350 0.005 0.000 0.192 2 E C 1.135 177.737 176.600 0.004 0.000 0.984 2 E CA 1.817 58.220 56.400 0.004 0.000 0.806 2 E CB -0.325 29.378 29.700 0.005 0.000 0.750 2 E HN 0.333 8.694 8.360 0.002 0.000 0.458 3 L N -1.825 119.399 121.223 0.002 0.000 2.261 3 L HA -0.283 4.058 4.340 0.002 0.000 0.216 3 L C 1.556 178.428 176.870 0.004 0.000 1.114 3 L CA 2.228 57.069 54.840 0.001 0.000 0.777 3 L CB -0.303 41.754 42.059 -0.003 0.000 0.910 3 L HN -0.127 8.103 8.230 0.000 0.000 0.440 4 E N -0.873 119.330 120.200 0.004 0.000 2.038 4 E HA -0.372 3.981 4.350 0.005 0.000 0.195 4 E C 1.574 178.180 176.600 0.009 0.000 1.000 4 E CA 3.105 59.509 56.400 0.006 0.000 0.803 4 E CB -0.412 29.291 29.700 0.005 0.000 0.750 4 E HN -0.336 7.860 8.360 0.003 0.166 0.448 5 K N -1.731 118.675 120.400 0.010 0.000 2.103 5 K HA -0.166 4.163 4.320 0.015 0.000 0.204 5 K C 2.306 178.916 176.600 0.018 0.000 1.052 5 K CA 2.478 58.773 56.287 0.014 0.000 0.945 5 K CB -0.472 32.035 32.500 0.012 0.000 0.722 5 K HN -0.668 7.587 8.250 0.008 0.000 0.443 6 A N -0.316 122.513 122.820 0.015 0.000 1.902 6 A HA -0.322 4.011 4.320 0.023 0.000 0.217 6 A C 1.512 179.111 177.584 0.024 0.000 1.181 6 A CA 2.983 55.031 52.037 0.019 0.000 0.623 6 A CB -0.537 18.472 19.000 0.014 0.000 0.818 6 A HN -0.463 7.694 8.150 0.012 0.000 0.443 7 M N -1.119 118.491 119.600 0.017 0.000 2.117 7 M HA -0.393 4.096 4.480 0.013 0.000 0.262 7 M C 1.758 178.076 176.300 0.029 0.000 1.065 7 M CA 3.677 58.987 55.300 0.016 0.000 1.114 7 M CB 0.178 32.782 32.600 0.006 0.000 1.361 7 M HN 0.003 8.186 8.290 0.012 0.114 0.408 8 V N -0.985 118.948 119.914 0.031 0.000 2.343 8 V HA -0.505 3.642 4.120 0.044 0.000 0.247 8 V C 1.531 177.663 176.094 0.062 0.000 1.051 8 V CA 3.942 66.267 62.300 0.043 0.000 1.036 8 V CB -0.861 30.983 31.823 0.034 0.000 0.654 8 V HN -0.678 7.520 8.190 0.025 0.007 0.451 9 A N -0.529 122.326 122.820 0.058 0.000 1.902 9 A HA -0.280 4.086 4.320 0.076 0.000 0.217 9 A C 2.179 179.828 177.584 0.109 0.000 1.181 9 A CA 3.208 55.290 52.037 0.075 0.000 0.623 9 A CB -0.832 18.204 19.000 0.059 0.000 0.818 9 A HN -0.528 7.552 8.150 0.045 0.097 0.443 10 L N -1.894 119.388 121.223 0.099 0.000 2.046 10 L HA -0.442 4.006 4.340 0.180 0.000 0.208 10 L C 2.326 179.295 176.870 0.164 0.000 1.077 10 L CA 3.085 58.005 54.840 0.132 0.000 0.747 10 L CB -0.360 41.739 42.059 0.066 0.000 0.896 10 L HN -0.453 7.741 8.230 0.071 0.078 0.432 11 I N -1.491 119.151 120.570 0.119 0.000 2.226 11 I HA -0.633 3.588 4.170 0.086 0.000 0.245 11 I C 1.527 177.779 176.117 0.225 0.000 1.100 11 I CA 4.582 65.964 61.300 0.136 0.000 1.374 11 I CB -0.456 37.616 38.000 0.119 0.000 1.057 11 I HN -0.553 7.710 8.210 0.090 0.000 0.413 12 D N 0.282 120.803 120.400 0.202 0.000 2.123 12 D HA -0.202 4.609 4.640 0.284 0.000 0.200 12 D C 2.414 178.825 176.300 0.186 0.000 0.976 12 D CA 2.620 56.744 54.000 0.207 0.000 0.831 12 D CB -0.061 40.822 40.800 0.137 0.000 0.974 12 D HN -0.660 7.728 8.370 0.158 0.077 0.469 13 V N 0.087 120.130 119.914 0.215 0.000 2.392 13 V HA -0.432 3.833 4.120 0.241 0.000 0.249 13 V C 2.033 178.295 176.094 0.280 0.000 1.059 13 V CA 4.495 66.967 62.300 0.286 0.000 1.051 13 V CB -0.643 31.397 31.823 0.361 0.000 0.658 13 V HN 0.135 8.378 8.190 0.207 0.071 0.455 14 F N 1.449 121.439 119.950 0.067 0.000 2.069 14 F HA -0.379 4.114 4.527 -0.056 0.000 0.298 14 F C 1.206 176.681 175.800 -0.542 0.000 1.113 14 F CA 3.698 61.576 58.000 -0.203 0.000 1.214 14 F CB -0.071 38.749 39.000 -0.300 0.000 0.978 14 F HN -0.320 8.093 8.300 0.355 0.100 0.474 15 H N -2.724 116.215 119.070 -0.218 0.000 2.512 15 H HA -0.194 3.996 4.556 -0.609 0.000 0.279 15 H C 2.591 177.735 175.328 -0.308 0.000 0.999 15 H CA 2.697 58.533 56.048 -0.353 0.000 1.283 15 H CB 0.082 29.778 29.762 -0.111 0.000 1.421 15 H HN -0.719 7.455 8.280 -0.176 0.000 0.554 16 Q N 0.601 120.353 119.800 -0.080 0.000 2.096 16 Q HA -0.372 3.968 4.340 0.001 0.000 0.204 16 Q C 1.130 177.101 176.000 -0.050 0.000 0.982 16 Q CA 3.103 58.898 55.803 -0.013 0.000 0.850 16 Q CB 0.289 29.078 28.738 0.085 0.000 0.901 16 Q HN 0.257 8.293 8.270 -0.023 0.220 0.422 17 Y N -8.875 111.332 120.300 -0.156 0.000 2.535 17 Y HA 0.171 4.640 4.550 -0.136 0.000 0.264 17 Y C 1.839 177.594 175.900 -0.242 0.000 1.087 17 Y CA -0.603 57.387 58.100 -0.183 0.000 1.285 17 Y CB 0.812 39.150 38.460 -0.203 0.000 1.200 17 Y HN -0.809 7.254 8.280 -0.361 0.000 0.514 18 S N 3.859 118.753 115.700 -1.344 0.000 2.370 18 S HA -0.236 3.794 4.470 -0.733 0.000 0.226 18 S C 1.936 176.241 174.600 -0.492 0.000 1.033 18 S CA 3.490 61.097 58.200 -0.988 0.000 1.011 18 S CB -0.350 62.003 63.200 -1.413 0.000 0.852 18 S HN -0.487 6.691 8.310 -1.887 0.000 0.457 19 G N -1.437 107.118 108.800 -0.408 0.000 3.124 19 G HA2 0.040 3.878 3.960 -0.203 0.000 0.212 19 G HA3 0.040 3.889 3.960 -0.186 0.000 0.212 19 G C -0.018 174.798 174.900 -0.140 0.000 1.181 19 G CA -0.292 44.676 45.100 -0.221 0.000 0.803 19 G HN -0.589 7.409 8.290 -0.476 0.006 0.529 20 R N -0.048 120.373 120.500 -0.132 0.000 2.075 20 R HA -0.175 4.131 4.340 -0.056 0.000 0.232 20 R C -0.125 176.143 176.300 -0.053 0.000 1.126 20 R CA 1.866 57.926 56.100 -0.066 0.000 0.963 20 R CB 0.598 30.879 30.300 -0.031 0.000 0.858 20 R HN -0.222 7.718 8.270 -0.182 0.221 0.435 21 E N -5.000 115.164 120.200 -0.059 0.000 2.416 21 E HA 0.092 4.420 4.350 -0.036 0.000 0.280 21 E C -1.502 175.074 176.600 -0.040 0.000 1.055 21 E CA -0.841 55.535 56.400 -0.040 0.000 0.825 21 E CB 2.612 32.296 29.700 -0.027 0.000 1.312 21 E HN -0.676 7.637 8.360 -0.078 0.000 0.452 22 G N 0.898 109.683 108.800 -0.024 0.000 2.562 22 G HA2 -0.371 3.587 3.960 -0.004 0.000 0.250 22 G HA3 -0.371 3.755 3.960 -0.014 -0.174 0.250 22 G C -1.099 173.796 174.900 -0.009 0.000 1.269 22 G CA -0.093 44.999 45.100 -0.013 0.000 0.919 22 G HN 0.083 8.361 8.290 -0.019 0.000 0.574 23 D N 3.076 123.481 120.400 0.008 0.000 2.351 23 D HA 0.162 4.833 4.640 0.051 0.000 0.251 23 D C 0.486 176.786 176.300 0.001 0.000 1.137 23 D CA -0.182 53.842 54.000 0.040 0.000 0.879 23 D CB 0.651 41.499 40.800 0.080 0.000 1.181 23 D HN 0.125 8.501 8.370 0.011 0.000 0.448 24 K N 3.104 123.497 120.400 -0.012 0.000 2.097 24 K HA -0.239 3.952 4.320 -0.216 0.000 0.205 24 K C 1.306 177.807 176.600 -0.165 0.000 1.050 24 K CA 2.489 58.682 56.287 -0.156 0.000 0.938 24 K CB 0.194 32.579 32.500 -0.193 0.000 0.718 24 K HN 0.302 8.578 8.250 0.044 0.000 0.442 25 H N -4.090 115.031 119.070 0.084 0.000 2.524 25 H HA -0.205 4.551 4.556 0.334 0.000 0.282 25 H C -0.573 174.910 175.328 0.258 0.000 1.016 25 H CA 1.916 58.096 56.048 0.221 0.000 1.270 25 H CB 0.140 30.013 29.762 0.185 0.000 1.394 25 H HN -0.037 8.370 8.280 0.211 0.000 0.568 26 K N -4.564 115.973 120.400 0.229 0.000 2.395 26 K HA 0.183 4.643 4.320 0.234 0.000 0.247 26 K C -1.714 174.930 176.600 0.074 0.000 0.973 26 K CA -1.524 54.867 56.287 0.174 0.000 0.828 26 K CB 3.503 36.084 32.500 0.135 0.000 1.272 26 K HN -0.701 7.500 8.250 0.162 0.147 0.439 27 L N -0.098 121.170 121.223 0.074 0.000 2.346 27 L HA 0.410 4.985 4.340 -0.005 -0.237 0.276 27 L C -0.838 176.048 176.870 0.026 0.000 1.006 27 L CA -1.511 53.348 54.840 0.032 0.000 0.817 27 L CB 3.353 45.448 42.059 0.060 0.000 1.272 27 L HN -0.061 8.231 8.230 0.103 0.000 0.421 28 K N 1.189 121.593 120.400 0.008 0.000 2.156 28 K HA 0.511 4.995 4.320 0.009 -0.158 0.254 28 K C 1.261 177.855 176.600 -0.011 0.000 0.950 28 K CA -2.328 53.961 56.287 0.003 0.000 0.849 28 K CB 2.744 35.244 32.500 0.000 0.000 1.100 28 K HN 0.371 8.756 8.250 -0.001 -0.135 0.434 29 K N 4.555 124.948 120.400 -0.012 0.000 2.163 29 K HA -0.447 3.852 4.320 -0.035 0.000 0.210 29 K C 1.477 178.055 176.600 -0.037 0.000 1.048 29 K CA 3.544 59.816 56.287 -0.026 0.000 0.928 29 K CB -0.654 31.836 32.500 -0.017 0.000 0.716 29 K HN 0.490 8.738 8.250 -0.004 0.000 0.459 30 S N 0.103 115.787 115.700 -0.027 0.000 2.368 30 S HA -0.291 4.159 4.470 -0.032 0.000 0.225 30 S C 2.129 176.706 174.600 -0.039 0.000 1.030 30 S CA 3.120 61.302 58.200 -0.030 0.000 0.999 30 S CB -1.104 62.084 63.200 -0.020 0.000 0.844 30 S HN 0.085 8.367 8.310 -0.018 0.017 0.459 31 E N 2.969 123.151 120.200 -0.030 0.000 2.106 31 E HA -0.232 4.109 4.350 -0.016 0.000 0.192 31 E C 2.626 179.186 176.600 -0.065 0.000 0.984 31 E CA 2.330 58.719 56.400 -0.019 0.000 0.806 31 E CB -0.209 29.495 29.700 0.006 0.000 0.750 31 E HN -0.090 8.158 8.360 -0.023 0.098 0.458 32 L N 0.310 121.475 121.223 -0.097 0.000 2.083 32 L HA -0.352 3.800 4.340 -0.313 0.000 0.209 32 L C 1.010 177.743 176.870 -0.228 0.000 1.083 32 L CA 3.278 57.992 54.840 -0.210 0.000 0.752 32 L CB -0.085 41.872 42.059 -0.170 0.000 0.899 32 L HN 0.098 8.218 8.230 -0.064 0.072 0.433 33 K N -1.203 119.111 120.400 -0.142 0.000 2.074 33 K HA -0.543 3.704 4.320 -0.123 0.000 0.209 33 K C 1.735 178.254 176.600 -0.134 0.000 1.048 33 K CA 4.346 60.561 56.287 -0.119 0.000 0.926 33 K CB -0.274 32.183 32.500 -0.072 0.000 0.713 33 K HN 0.215 8.397 8.250 -0.104 0.006 0.444 34 E N -0.974 119.148 120.200 -0.131 0.000 2.107 34 E HA -0.229 4.064 4.350 -0.094 0.000 0.191 34 E C 2.148 178.616 176.600 -0.219 0.000 0.982 34 E CA 2.498 58.824 56.400 -0.125 0.000 0.809 34 E CB -0.778 28.878 29.700 -0.075 0.000 0.756 34 E HN -0.764 7.428 8.360 -0.114 0.100 0.459 35 L N 0.426 121.419 121.223 -0.382 0.000 1.989 35 L HA -0.307 3.590 4.340 -0.738 0.000 0.211 35 L C 1.890 178.495 176.870 -0.442 0.000 1.071 35 L CA 3.371 57.799 54.840 -0.687 0.000 0.749 35 L CB -0.311 41.040 42.059 -1.181 0.000 0.890 35 L HN -0.304 7.633 8.230 -0.344 0.087 0.431 36 I N -2.010 118.335 120.570 -0.374 0.000 2.252 36 I HA -0.577 3.461 4.170 -0.221 0.000 0.245 36 I C 2.132 178.184 176.117 -0.108 0.000 1.102 36 I CA 4.410 65.570 61.300 -0.234 0.000 1.385 36 I CB -0.411 37.455 38.000 -0.222 0.000 1.064 36 I HN 0.374 8.348 8.210 -0.394 0.000 0.414 37 N N -0.581 118.055 118.700 -0.107 0.000 2.409 37 N HA -0.264 4.465 4.740 -0.017 0.000 0.179 37 N C 1.083 176.567 175.510 -0.043 0.000 1.032 37 N CA 2.212 55.233 53.050 -0.049 0.000 0.898 37 N CB 0.177 38.638 38.487 -0.044 0.000 0.971 37 N HN -0.064 8.231 8.380 -0.142 0.000 0.441 38 N N -1.419 117.230 118.700 -0.085 0.000 2.395 38 N HA -0.091 4.629 4.740 -0.034 0.000 0.175 38 N C 1.305 176.787 175.510 -0.046 0.000 1.029 38 N CA 2.202 55.214 53.050 -0.063 0.000 0.897 38 N CB 0.633 39.068 38.487 -0.088 0.000 0.991 38 N HN 0.349 8.408 8.380 -0.138 0.239 0.441 39 E N -1.871 118.294 120.200 -0.059 0.000 2.330 39 E HA 0.083 4.427 4.350 -0.010 0.000 0.200 39 E C 0.325 176.961 176.600 0.061 0.000 0.922 39 E CA 0.860 57.254 56.400 -0.010 0.000 0.935 39 E CB 2.175 31.865 29.700 -0.018 0.000 0.917 39 E HN -0.206 8.094 8.360 -0.101 0.000 0.491 40 L N 0.557 121.825 121.223 0.076 0.000 3.047 40 L HA 0.302 4.794 4.340 0.254 0.000 0.242 40 L C -0.125 176.808 176.870 0.106 0.000 1.315 40 L CA -1.395 53.539 54.840 0.157 0.000 1.042 40 L CB -0.136 42.028 42.059 0.176 0.000 1.420 40 L HN -0.214 7.912 8.230 0.015 0.112 0.517 41 S N 0.538 116.300 115.700 0.102 0.000 2.344 41 S HA -0.299 4.389 4.470 0.058 -0.183 0.217 41 S C 0.928 175.613 174.600 0.142 0.000 1.033 41 S CA 4.034 62.291 58.200 0.095 0.000 1.017 41 S CB 0.416 63.671 63.200 0.091 0.000 0.941 41 S HN -0.061 8.251 8.310 0.101 0.059 0.430 42 H N -2.134 116.985 119.070 0.082 0.000 3.360 42 H HA 0.096 4.673 4.556 0.034 0.000 0.262 42 H C -0.199 175.186 175.328 0.095 0.000 1.149 42 H CA -0.224 55.862 56.048 0.063 0.000 1.181 42 H CB 0.889 30.680 29.762 0.048 0.000 1.564 42 H HN 0.041 8.470 8.280 0.249 0.000 0.565 43 F N -0.169 119.793 119.950 0.020 0.000 2.134 43 F HA -0.284 4.261 4.527 0.029 0.000 0.299 43 F C -1.190 174.556 175.800 -0.091 0.000 1.097 43 F CA 1.751 59.745 58.000 -0.009 0.000 1.264 43 F CB 0.198 39.207 39.000 0.015 0.000 1.001 43 F HN -0.246 8.248 8.300 0.323 0.000 0.479 44 L N -5.238 115.869 121.223 -0.193 0.000 3.660 44 L HA 0.069 4.143 4.340 -0.444 0.000 0.198 44 L C -1.136 175.617 176.870 -0.196 0.000 1.268 44 L CA -0.253 54.414 54.840 -0.288 0.000 1.618 44 L CB 0.882 42.850 42.059 -0.151 0.000 1.863 44 L HN -0.668 7.572 8.230 0.025 0.006 0.860 45 E N 0.010 120.162 120.200 -0.080 0.000 2.266 45 E HA 0.093 4.385 4.350 -0.097 0.000 0.277 45 E C -1.147 175.432 176.600 -0.036 0.000 1.018 45 E CA -1.077 55.288 56.400 -0.059 0.000 0.840 45 E CB 1.126 30.826 29.700 0.000 0.000 1.082 45 E HN -0.283 8.066 8.360 -0.018 0.000 0.395 46 E N 4.473 124.649 120.200 -0.040 0.000 2.109 46 E HA 0.155 4.695 4.350 0.015 -0.181 0.278 46 E C -1.152 175.450 176.600 0.003 0.000 0.954 46 E CA -1.334 55.065 56.400 -0.001 0.000 0.779 46 E CB 1.076 30.790 29.700 0.023 0.000 1.093 46 E HN 0.143 8.470 8.360 -0.055 0.000 0.401 47 I N 7.722 128.294 120.570 0.003 0.000 2.291 47 I HA -0.020 4.148 4.170 -0.003 0.000 0.292 47 I C -0.072 176.043 176.117 -0.003 0.000 1.064 47 I CA -1.499 59.797 61.300 -0.005 0.000 1.269 47 I CB -1.756 36.232 38.000 -0.021 0.000 1.418 47 I HN 0.503 8.716 8.210 0.005 0.000 0.485 48 K N 5.158 125.558 120.400 -0.001 0.000 2.450 48 K HA 0.076 4.396 4.320 -0.000 0.000 0.206 48 K C -0.672 175.927 176.600 -0.002 0.000 1.148 48 K CA -0.546 55.742 56.287 0.001 0.000 1.014 48 K CB 0.956 33.460 32.500 0.006 0.000 0.966 48 K HN 0.134 8.384 8.250 -0.000 0.000 0.566 49 E N 0.150 120.348 120.200 -0.003 0.000 2.238 49 E HA 0.240 4.588 4.350 -0.004 0.000 0.267 49 E C -0.058 176.538 176.600 -0.006 0.000 0.887 49 E CA -1.089 55.309 56.400 -0.004 0.000 0.769 49 E CB 2.341 32.040 29.700 -0.001 0.000 1.187 49 E HN -0.311 8.047 8.360 -0.003 0.000 0.416 50 Q N 4.000 123.796 119.800 -0.007 0.000 2.291 50 Q HA -0.341 3.991 4.340 -0.014 0.000 0.205 50 Q C 1.066 177.063 176.000 -0.005 0.000 0.970 50 Q CA 3.196 58.993 55.803 -0.009 0.000 0.876 50 Q CB -0.070 28.663 28.738 -0.008 0.000 0.935 50 Q HN 0.646 8.912 8.270 -0.006 0.000 0.455 51 E N 0.460 120.659 120.200 -0.001 0.000 2.077 51 E HA -0.300 4.052 4.350 0.003 0.000 0.193 51 E C 1.718 178.322 176.600 0.006 0.000 0.989 51 E CA 2.688 59.089 56.400 0.002 0.000 0.800 51 E CB -1.058 28.643 29.700 0.003 0.000 0.746 51 E HN 0.227 8.545 8.360 -0.002 0.042 0.452 52 V N 0.787 120.704 119.914 0.005 0.000 2.261 52 V HA -0.437 3.693 4.120 0.017 0.000 0.246 52 V C 1.919 178.021 176.094 0.013 0.000 1.047 52 V CA 3.744 66.051 62.300 0.012 0.000 1.015 52 V CB -0.452 31.377 31.823 0.010 0.000 0.642 52 V HN -0.698 7.493 8.190 0.002 0.000 0.446 53 V N 0.384 120.297 119.914 -0.002 0.000 2.343 53 V HA -0.608 3.501 4.120 -0.020 0.000 0.247 53 V C 1.697 177.790 176.094 -0.002 0.000 1.051 53 V CA 4.910 67.201 62.300 -0.014 0.000 1.036 53 V CB -0.351 31.454 31.823 -0.030 0.000 0.654 53 V HN -0.826 7.360 8.190 -0.006 0.000 0.451 54 D N -0.445 119.956 120.400 0.001 0.000 2.097 54 D HA -0.289 4.354 4.640 0.004 0.000 0.195 54 D C 2.182 178.491 176.300 0.015 0.000 0.989 54 D CA 3.637 57.641 54.000 0.006 0.000 0.827 54 D CB -0.195 40.607 40.800 0.005 0.000 0.966 54 D HN 0.545 8.712 8.370 -0.001 0.203 0.456 55 K N -1.104 119.307 120.400 0.019 0.000 2.103 55 K HA -0.298 4.036 4.320 0.023 0.000 0.204 55 K C 2.112 178.738 176.600 0.043 0.000 1.052 55 K CA 2.799 59.102 56.287 0.026 0.000 0.945 55 K CB 0.064 32.578 32.500 0.023 0.000 0.722 55 K HN 0.068 8.206 8.250 0.015 0.121 0.443 56 V N -1.157 118.788 119.914 0.051 0.000 2.591 56 V HA -0.269 3.918 4.120 0.112 0.000 0.249 56 V C 2.409 178.553 176.094 0.083 0.000 1.053 56 V CA 3.443 65.798 62.300 0.092 0.000 1.068 56 V CB 0.002 31.891 31.823 0.110 0.000 0.689 56 V HN 0.650 8.657 8.190 0.038 0.205 0.462 57 M N 0.626 120.251 119.600 0.041 0.000 2.132 57 M HA -0.315 4.185 4.480 0.034 0.000 0.263 57 M C 1.241 177.567 176.300 0.043 0.000 1.065 57 M CA 2.422 57.742 55.300 0.032 0.000 1.122 57 M CB -0.391 32.214 32.600 0.009 0.000 1.365 57 M HN 0.666 8.740 8.290 0.028 0.233 0.411 58 E N -1.491 118.731 120.200 0.037 0.000 2.204 58 E HA -0.340 4.027 4.350 0.028 0.000 0.195 58 E C 1.884 178.511 176.600 0.045 0.000 0.990 58 E CA 2.879 59.299 56.400 0.034 0.000 0.821 58 E CB -0.372 29.344 29.700 0.027 0.000 0.750 58 E HN -0.143 8.237 8.360 0.033 0.000 0.477 59 T N -1.055 113.537 114.554 0.062 0.000 2.915 59 T HA -0.218 4.164 4.350 0.054 0.000 0.269 59 T C 1.062 175.814 174.700 0.087 0.000 1.071 59 T CA 2.859 65.003 62.100 0.074 0.000 1.132 59 T CB 0.042 68.971 68.868 0.101 0.000 0.878 59 T HN -0.572 7.561 8.240 0.067 0.147 0.479 60 L N -2.634 118.648 121.223 0.098 0.000 2.433 60 L HA 0.094 4.495 4.340 0.101 0.000 0.200 60 L C 0.424 177.330 176.870 0.060 0.000 1.059 60 L CA 0.882 55.783 54.840 0.101 0.000 0.835 60 L CB 1.021 43.166 42.059 0.143 0.000 1.076 60 L HN -0.516 7.608 8.230 0.092 0.161 0.481 61 D N 0.326 120.755 120.400 0.049 0.000 2.934 61 D HA 0.066 4.948 4.640 0.024 -0.227 0.237 61 D C 0.108 176.422 176.300 0.023 0.000 1.158 61 D CA -1.141 52.876 54.000 0.029 0.000 0.971 61 D CB -1.774 39.041 40.800 0.025 0.000 1.123 61 D HN 0.638 8.910 8.370 0.054 0.131 0.467 62 E N 1.326 121.539 120.200 0.022 0.000 2.515 62 E HA -0.243 4.205 4.350 0.019 -0.086 0.201 62 E C 0.103 176.710 176.600 0.011 0.000 1.071 62 E CA 1.355 57.765 56.400 0.017 0.000 0.880 62 E CB -0.094 29.616 29.700 0.016 0.000 0.828 62 E HN -0.118 8.173 8.360 0.025 0.083 0.540 63 D N -2.172 118.234 120.400 0.009 0.000 2.240 63 D HA -0.015 4.628 4.640 0.005 0.000 0.206 63 D C 0.882 177.187 176.300 0.008 0.000 0.963 63 D CA 0.709 54.713 54.000 0.006 0.000 0.863 63 D CB 0.506 41.307 40.800 0.003 0.000 0.973 63 D HN -0.656 7.729 8.370 0.011 -0.009 0.501 64 G N -0.420 108.386 108.800 0.010 0.000 2.143 64 G HA2 -0.345 3.622 3.960 0.011 0.000 0.249 64 G HA3 -0.345 3.620 3.960 0.009 0.000 0.249 64 G C 0.124 175.030 174.900 0.009 0.000 0.981 64 G CA 0.575 45.681 45.100 0.010 0.000 0.665 64 G HN -0.068 8.333 8.290 0.012 -0.104 0.528 65 D N 1.095 121.500 120.400 0.009 0.000 2.336 65 D HA -0.076 4.569 4.640 0.008 0.000 0.229 65 D C 1.181 177.488 176.300 0.010 0.000 1.061 65 D CA -0.989 53.017 54.000 0.009 0.000 0.875 65 D CB -0.447 40.359 40.800 0.009 0.000 0.904 65 D HN -0.487 8.009 8.370 0.009 -0.120 0.525 66 G N 0.197 109.003 108.800 0.010 0.000 2.246 66 G HA2 -0.508 3.441 3.960 0.008 0.000 0.273 66 G HA3 -0.508 3.457 3.960 0.008 0.000 0.273 66 G C -1.918 172.989 174.900 0.012 0.000 1.055 66 G CA 0.297 45.402 45.100 0.009 0.000 0.851 66 G HN 0.242 8.519 8.290 0.010 0.020 0.500 67 E N -1.416 118.794 120.200 0.016 0.000 2.390 67 E HA 0.875 5.429 4.350 0.023 -0.190 0.277 67 E C -2.957 173.659 176.600 0.028 0.000 0.939 67 E CA -1.892 54.522 56.400 0.023 0.000 0.769 67 E CB 4.305 34.020 29.700 0.024 0.000 1.251 67 E HN 0.314 9.482 8.360 0.015 -0.799 0.450 68 C N 3.916 123.242 119.300 0.044 0.000 2.383 68 C HA 0.572 5.316 4.460 0.047 -0.255 0.330 68 C C -1.541 173.501 174.990 0.086 0.000 1.168 68 C CA -2.626 56.431 59.018 0.066 0.000 1.374 68 C CB 1.637 29.432 27.740 0.092 0.000 2.014 68 C HN 0.543 8.701 8.230 0.049 0.102 0.439 69 D N 7.708 128.107 120.400 -0.001 0.000 2.377 69 D HA 0.107 4.770 4.640 0.037 0.000 0.245 69 D C 1.430 177.691 176.300 -0.065 0.000 1.196 69 D CA 0.422 54.353 54.000 -0.116 0.000 0.962 69 D CB 1.383 41.923 40.800 -0.433 0.000 1.127 69 D HN -0.601 7.912 8.370 -0.037 -0.165 0.471 70 F N 1.069 121.176 119.950 0.263 0.000 2.120 70 F HA -0.496 4.351 4.527 0.534 0.000 0.300 70 F C 1.157 177.013 175.800 0.094 0.000 1.095 70 F CA 4.381 62.514 58.000 0.222 0.000 1.249 70 F CB -0.924 37.953 39.000 -0.205 0.000 0.995 70 F HN 0.631 8.942 8.300 0.018 0.000 0.480 71 Q N 0.817 120.322 119.800 -0.492 0.000 2.084 71 Q HA -0.406 3.975 4.340 0.068 0.000 0.202 71 Q C 2.237 178.188 176.000 -0.080 0.000 0.978 71 Q CA 3.765 59.473 55.803 -0.159 0.000 0.844 71 Q CB -0.685 27.877 28.738 -0.292 0.000 0.898 71 Q HN 0.237 7.358 8.270 -1.906 0.005 0.426 72 E N -0.712 119.435 120.200 -0.090 0.000 2.072 72 E HA -0.301 4.059 4.350 0.016 0.000 0.190 72 E C 2.385 179.084 176.600 0.165 0.000 0.982 72 E CA 2.726 59.144 56.400 0.031 0.000 0.803 72 E CB -0.303 29.412 29.700 0.025 0.000 0.755 72 E HN -0.764 7.377 8.360 -0.216 0.090 0.453 73 F N 1.927 121.938 119.950 0.101 0.000 2.186 73 F HA -0.258 4.366 4.527 0.162 0.000 0.299 73 F C 1.364 177.295 175.800 0.218 0.000 1.090 73 F CA 1.594 59.703 58.000 0.182 0.000 1.307 73 F CB 0.146 39.304 39.000 0.264 0.000 1.019 73 F HN 0.476 8.849 8.300 0.306 0.111 0.489 74 M N -0.586 118.819 119.600 -0.324 0.000 2.213 74 M HA -0.398 3.603 4.480 -0.798 0.000 0.263 74 M C 1.237 177.429 176.300 -0.181 0.000 1.062 74 M CA 2.613 57.657 55.300 -0.426 0.000 1.105 74 M CB -0.629 31.855 32.600 -0.194 0.000 1.385 74 M HN 0.180 8.427 8.290 -0.057 0.009 0.417 75 A N -2.465 120.328 122.820 -0.044 0.000 2.015 75 A HA -0.204 4.097 4.320 -0.031 0.000 0.219 75 A C 1.532 179.143 177.584 0.045 0.000 1.163 75 A CA 2.631 54.669 52.037 0.002 0.000 0.646 75 A CB -1.343 17.674 19.000 0.028 0.000 0.806 75 A HN -0.611 7.411 8.150 -0.012 0.121 0.448 76 F N -0.165 119.784 119.950 -0.002 0.000 2.126 76 F HA -0.393 4.167 4.527 0.055 0.000 0.299 76 F C 0.815 176.631 175.800 0.027 0.000 1.096 76 F CA 3.624 61.661 58.000 0.061 0.000 1.255 76 F CB -0.081 39.039 39.000 0.200 0.000 0.997 76 F HN -0.586 7.740 8.300 0.267 0.135 0.479 77 V N -2.166 117.797 119.914 0.082 0.000 2.343 77 V HA -0.622 3.514 4.120 0.027 0.000 0.247 77 V C 1.922 177.948 176.094 -0.113 0.000 1.051 77 V CA 4.122 66.413 62.300 -0.015 0.000 1.036 77 V CB -0.439 31.366 31.823 -0.030 0.000 0.654 77 V HN -0.721 7.525 8.190 0.098 0.003 0.451 78 S N 0.566 116.208 115.700 -0.097 0.000 2.368 78 S HA -0.414 4.014 4.470 -0.070 0.000 0.225 78 S C 2.273 176.803 174.600 -0.117 0.000 1.030 78 S CA 3.648 61.797 58.200 -0.085 0.000 0.999 78 S CB -0.249 62.915 63.200 -0.060 0.000 0.844 78 S HN -0.626 7.558 8.310 -0.080 0.078 0.459 79 M N 4.104 123.603 119.600 -0.169 0.000 2.086 79 M HA -0.313 4.093 4.480 -0.123 0.000 0.261 79 M C 2.363 178.512 176.300 -0.253 0.000 1.067 79 M CA 3.821 59.002 55.300 -0.198 0.000 1.116 79 M CB 0.234 32.695 32.600 -0.232 0.000 1.348 79 M HN 0.252 8.264 8.290 -0.161 0.182 0.407 80 V N -1.922 117.754 119.914 -0.396 0.000 2.719 80 V HA -0.430 3.534 4.120 -0.261 0.000 0.252 80 V C 1.728 177.734 176.094 -0.146 0.000 1.065 80 V CA 4.312 66.427 62.300 -0.309 0.000 1.086 80 V CB -0.399 31.175 31.823 -0.415 0.000 0.700 80 V HN 0.273 8.138 8.190 -0.541 0.000 0.467 81 T N 2.325 116.810 114.554 -0.115 0.000 2.788 81 T HA -0.298 4.042 4.350 -0.016 0.000 0.268 81 T C 1.889 176.576 174.700 -0.021 0.000 1.044 81 T CA 5.257 67.331 62.100 -0.043 0.000 1.139 81 T CB -0.447 68.398 68.868 -0.038 0.000 0.867 81 T HN 0.778 8.710 8.240 -0.152 0.216 0.454 82 T N 1.701 116.235 114.554 -0.034 0.000 2.821 82 T HA -0.362 4.024 4.350 0.060 0.000 0.267 82 T C 1.342 176.042 174.700 -0.000 0.000 1.046 82 T CA 3.989 66.096 62.100 0.011 0.000 1.139 82 T CB -0.751 68.114 68.868 -0.004 0.000 0.871 82 T HN -0.025 8.168 8.240 -0.067 0.007 0.454 83 A N 2.788 125.579 122.820 -0.049 0.000 1.902 83 A HA -0.251 4.030 4.320 -0.066 0.000 0.217 83 A C 1.770 179.320 177.584 -0.056 0.000 1.181 83 A CA 3.043 55.041 52.037 -0.064 0.000 0.623 83 A CB -1.108 17.840 19.000 -0.087 0.000 0.818 83 A HN -0.468 7.560 8.150 -0.073 0.078 0.443 84 C N -2.336 116.943 119.300 -0.036 0.000 2.429 84 C HA -0.418 4.013 4.460 -0.048 0.000 0.277 84 C C 0.936 175.935 174.990 0.015 0.000 1.262 84 C CA 4.127 63.136 59.018 -0.015 0.000 1.733 84 C CB -0.233 27.513 27.740 0.011 0.000 2.010 84 C HN -0.601 7.602 8.230 -0.037 0.005 0.483 85 H N -1.048 117.969 119.070 -0.088 0.000 2.387 85 H HA -0.291 4.221 4.556 -0.075 0.000 0.299 85 H C 0.958 176.062 175.328 -0.374 0.000 1.090 85 H CA 2.799 58.774 56.048 -0.123 0.000 1.332 85 H CB 0.546 30.276 29.762 -0.054 0.000 1.386 85 H HN -0.743 7.534 8.280 0.112 0.070 0.516 86 E N -2.316 117.612 120.200 -0.454 0.000 2.118 86 E HA -0.346 3.394 4.350 -1.017 0.000 0.195 86 E C 0.457 176.393 176.600 -1.107 0.000 0.992 86 E CA 1.585 57.523 56.400 -0.770 0.000 0.804 86 E CB 0.292 29.819 29.700 -0.289 0.000 0.741 86 E HN -0.511 7.659 8.360 -0.169 0.089 0.458 87 F N 1.079 120.630 119.950 -0.666 0.000 2.518 87 F HA -0.220 4.088 4.527 -0.364 0.000 0.375 87 F C -1.108 174.369 175.800 -0.538 0.000 1.097 87 F CA 1.079 58.800 58.000 -0.465 0.000 1.108 87 F CB -0.324 38.534 39.000 -0.237 0.000 1.078 87 F HN -0.807 7.288 8.300 -0.187 0.093 0.564 88 F N 8.284 127.928 119.950 -0.510 0.000 2.405 88 F HA 0.077 4.521 4.527 -0.138 0.000 0.355 88 F C -0.247 175.320 175.800 -0.388 0.000 1.121 88 F CA -1.767 56.047 58.000 -0.309 0.000 1.112 88 F CB 0.892 39.753 39.000 -0.232 0.000 1.126 88 F HN -0.298 7.539 8.300 -0.771 0.000 0.481 89 E N 5.815 126.051 120.200 0.060 0.000 2.168 89 E HA -0.213 4.218 4.350 0.134 0.000 0.254 89 E C 0.002 176.647 176.600 0.074 0.000 1.228 89 E CA 0.022 56.485 56.400 0.106 0.000 0.956 89 E CB -0.387 29.417 29.700 0.174 0.000 1.031 89 E HN 0.424 8.885 8.360 0.168 0.000 0.441 90 H N 6.470 125.506 119.070 -0.055 0.000 2.353 90 H HA -0.195 4.336 4.556 -0.041 0.000 0.300 90 H C -0.021 175.307 175.328 0.001 0.000 1.090 90 H CA 1.899 57.925 56.048 -0.037 0.000 1.327 90 H CB 0.472 30.203 29.762 -0.053 0.000 1.383 90 H HN 0.308 8.619 8.280 0.051 0.000 0.508 91 E N 0.000 120.177 120.200 -0.038 0.000 2.725 91 E HA 0.000 4.234 4.350 -0.192 0.000 0.291 91 E CA 0.000 56.349 56.400 -0.084 0.000 0.976 91 E CB 0.000 29.715 29.700 0.024 0.000 0.812 91 E HN 0.000 8.417 8.360 0.102 0.004 0.440