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 2a02_1_A DATA FIRST_RESID 1 DATA SEQUENCE SQEWTLDIPA QSMNSALQAL AKQTDTQLLY SPEDIGGLRS SALKGRHDLQ DATA SEQUENCE SSLRILLQGT GLRYQIDGNT VTVTASAAAK DG 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 4.381 4.470 -0.149 0.000 0.327 1 S C 0.000 174.442 174.600 -0.263 0.000 1.055 1 S CA 0.000 58.105 58.200 -0.159 0.000 1.107 1 S CB 0.000 63.120 63.200 -0.133 0.000 0.593 2 Q N 3.316 122.947 119.800 -0.281 0.000 3.254 2 Q HA 0.005 4.013 4.340 -0.553 0.000 0.315 2 Q C -1.604 173.939 176.000 -0.762 0.000 1.405 2 Q CA -0.132 55.385 55.803 -0.476 0.000 0.966 2 Q CB -1.238 27.336 28.738 -0.273 0.000 1.706 2 Q HN 0.342 8.496 8.270 -0.194 0.000 0.525 3 E N -1.024 118.700 120.200 -0.794 0.000 2.410 3 E HA 0.198 4.198 4.350 -0.583 0.000 0.269 3 E C -1.184 174.997 176.600 -0.698 0.000 0.937 3 E CA -1.228 54.799 56.400 -0.621 0.000 0.793 3 E CB 4.092 33.659 29.700 -0.223 0.000 1.314 3 E HN -0.209 7.685 8.360 -0.651 0.075 0.447 4 W N -1.857 119.450 121.300 0.012 0.000 2.975 4 W HA 0.330 4.991 4.660 0.002 0.000 0.342 4 W C -0.758 175.764 176.519 0.005 0.000 1.168 4 W CA -0.810 56.540 57.345 0.008 0.000 1.141 4 W CB 3.900 33.368 29.460 0.013 0.000 1.445 4 W HN 0.575 8.791 8.180 0.231 0.103 0.560 5 T N 2.915 117.608 114.554 0.232 0.000 2.891 5 T HA 0.269 4.887 4.350 0.106 -0.204 0.315 5 T C -0.016 174.760 174.700 0.127 0.000 1.054 5 T CA -0.839 61.340 62.100 0.131 0.000 0.958 5 T CB -0.935 67.979 68.868 0.077 0.000 1.008 5 T HN 0.141 8.539 8.240 0.264 0.000 0.521 6 L N 8.168 129.461 121.223 0.117 0.000 2.399 6 L HA 0.152 4.532 4.340 0.067 0.000 0.266 6 L C -0.820 176.077 176.870 0.044 0.000 1.114 6 L CA -0.290 54.596 54.840 0.077 0.000 0.804 6 L CB 1.171 43.275 42.059 0.076 0.000 1.146 6 L HN 0.572 8.773 8.230 0.124 0.104 0.451 7 D N 0.165 120.578 120.400 0.021 0.000 2.389 7 D HA 0.128 4.777 4.640 0.014 0.000 0.256 7 D C -1.836 174.461 176.300 -0.005 0.000 1.239 7 D CA -1.090 52.916 54.000 0.010 0.000 0.925 7 D CB 0.988 41.793 40.800 0.009 0.000 1.145 7 D HN 0.096 8.473 8.370 0.012 0.000 0.542 8 I N 4.277 124.843 120.570 -0.008 0.000 2.406 8 I HA 0.295 4.447 4.170 -0.030 0.000 0.290 8 I C -2.275 173.828 176.117 -0.023 0.000 0.999 8 I CA -4.941 56.345 61.300 -0.023 0.000 1.124 8 I CB 1.033 39.014 38.000 -0.031 0.000 1.289 8 I HN -0.082 8.128 8.210 -0.000 0.000 0.441 9 P HA 0.058 4.468 4.420 -0.017 0.000 0.269 9 P C -0.963 176.319 177.300 -0.029 0.000 1.215 9 P CA -0.557 62.528 63.100 -0.024 0.000 0.780 9 P CB 1.032 32.717 31.700 -0.025 0.000 0.898 10 A N -0.337 122.470 122.820 -0.023 0.000 2.545 10 A HA 0.143 4.577 4.320 -0.030 -0.132 0.277 10 A C -0.195 177.376 177.584 -0.023 0.000 1.301 10 A CA -0.422 51.601 52.037 -0.024 0.000 0.935 10 A CB 0.308 19.297 19.000 -0.017 0.000 1.093 10 A HN 0.189 8.328 8.150 -0.018 0.000 0.519 11 Q N -3.213 116.573 119.800 -0.023 0.000 2.681 11 Q HA 0.096 4.427 4.340 -0.016 0.000 0.174 11 Q C -0.404 175.581 176.000 -0.025 0.000 1.063 11 Q CA -1.899 53.893 55.803 -0.019 0.000 0.880 11 Q CB 1.073 29.803 28.738 -0.014 0.000 3.009 11 Q HN -0.407 7.755 8.270 -0.025 0.093 0.427 12 S N 0.312 116.001 115.700 -0.018 0.000 2.563 12 S HA -0.222 4.404 4.470 -0.019 -0.167 0.294 12 S C 1.857 176.433 174.600 -0.041 0.000 1.279 12 S CA 1.628 59.816 58.200 -0.019 0.000 1.069 12 S CB 0.300 63.497 63.200 -0.004 0.000 0.828 12 S HN 0.303 8.606 8.310 -0.012 0.000 0.497 13 M N 6.763 126.329 119.600 -0.058 0.000 2.192 13 M HA -0.425 3.984 4.480 -0.118 0.000 0.259 13 M C 0.727 176.917 176.300 -0.184 0.000 1.071 13 M CA 3.380 58.610 55.300 -0.116 0.000 1.082 13 M CB -0.235 32.298 32.600 -0.111 0.000 1.373 13 M HN 0.976 9.143 8.290 -0.042 0.097 0.408 14 N N -2.417 116.227 118.700 -0.093 0.000 2.205 14 N HA -0.346 4.303 4.740 -0.152 0.000 0.186 14 N C 2.086 177.583 175.510 -0.021 0.000 1.015 14 N CA 3.156 56.197 53.050 -0.014 0.000 0.862 14 N CB -1.443 37.140 38.487 0.160 0.000 0.986 14 N HN 0.396 8.728 8.380 -0.034 0.027 0.429 15 S N 2.302 117.983 115.700 -0.032 0.000 2.377 15 S HA -0.139 4.339 4.470 0.014 0.000 0.223 15 S C 1.361 175.928 174.600 -0.055 0.000 1.030 15 S CA 3.457 61.646 58.200 -0.019 0.000 0.970 15 S CB -0.407 62.785 63.200 -0.013 0.000 0.830 15 S HN 0.016 8.163 8.310 -0.037 0.141 0.473 16 A N 2.464 125.229 122.820 -0.092 0.000 1.877 16 A HA -0.320 3.957 4.320 -0.071 0.000 0.216 16 A C 1.889 179.392 177.584 -0.134 0.000 1.186 16 A CA 3.097 55.073 52.037 -0.102 0.000 0.620 16 A CB -0.691 18.244 19.000 -0.108 0.000 0.822 16 A HN -0.685 7.407 8.150 -0.096 0.000 0.443 17 L N -2.860 118.222 121.223 -0.234 0.000 2.056 17 L HA -0.457 3.758 4.340 -0.208 0.000 0.207 17 L C 2.266 179.070 176.870 -0.110 0.000 1.078 17 L CA 2.856 57.528 54.840 -0.279 0.000 0.749 17 L CB -0.463 41.178 42.059 -0.696 0.000 0.901 17 L HN -0.105 7.950 8.230 -0.292 0.000 0.433 18 Q N -1.038 118.743 119.800 -0.031 0.000 2.119 18 Q HA -0.443 3.980 4.340 0.138 0.000 0.201 18 Q C 2.254 178.262 176.000 0.013 0.000 0.972 18 Q CA 3.180 59.029 55.803 0.078 0.000 0.847 18 Q CB -0.084 28.731 28.738 0.128 0.000 0.903 18 Q HN -0.601 7.619 8.270 -0.085 0.000 0.433 19 A N -0.265 122.544 122.820 -0.018 0.000 1.898 19 A HA -0.263 4.047 4.320 -0.017 0.000 0.216 19 A C 1.926 179.483 177.584 -0.045 0.000 1.181 19 A CA 3.024 55.045 52.037 -0.027 0.000 0.620 19 A CB -0.553 18.429 19.000 -0.030 0.000 0.819 19 A HN 0.210 8.343 8.150 -0.029 0.000 0.442 20 L N -1.356 119.830 121.223 -0.062 0.000 2.141 20 L HA -0.317 3.970 4.340 -0.087 0.000 0.209 20 L C 1.453 178.265 176.870 -0.096 0.000 1.094 20 L CA 2.622 57.410 54.840 -0.085 0.000 0.763 20 L CB -0.499 41.503 42.059 -0.096 0.000 0.908 20 L HN -0.293 7.792 8.230 -0.066 0.105 0.437 21 A N 0.129 122.915 122.820 -0.058 0.000 1.845 21 A HA -0.236 4.089 4.320 -0.063 -0.042 0.215 21 A C 2.347 179.892 177.584 -0.066 0.000 1.195 21 A CA 3.060 55.069 52.037 -0.047 0.000 0.616 21 A CB -0.719 18.287 19.000 0.011 0.000 0.832 21 A HN -0.170 7.819 8.150 -0.038 0.138 0.443 22 K N -3.102 117.270 120.400 -0.046 0.000 2.097 22 K HA -0.307 3.988 4.320 -0.042 0.000 0.206 22 K C 3.074 179.631 176.600 -0.071 0.000 1.049 22 K CA 3.063 59.322 56.287 -0.046 0.000 0.933 22 K CB -0.137 32.347 32.500 -0.026 0.000 0.717 22 K HN -0.622 7.610 8.250 -0.030 0.000 0.442 23 Q N -2.805 116.943 119.800 -0.088 0.000 2.389 23 Q HA -0.082 4.214 4.340 -0.073 0.000 0.204 23 Q C 1.430 177.308 176.000 -0.203 0.000 0.944 23 Q CA 2.295 58.036 55.803 -0.104 0.000 0.908 23 Q CB 0.679 29.371 28.738 -0.077 0.000 1.002 23 Q HN -0.425 7.686 8.270 -0.081 0.111 0.493 24 T N -5.854 108.535 114.554 -0.275 0.000 3.091 24 T HA 0.205 4.151 4.350 -0.673 0.000 0.277 24 T C -0.164 174.316 174.700 -0.367 0.000 0.996 24 T CA -1.026 60.768 62.100 -0.510 0.000 0.897 24 T CB 1.039 69.513 68.868 -0.657 0.000 1.109 24 T HN -0.466 7.618 8.240 -0.208 0.032 0.534 25 D N -0.956 119.323 120.400 -0.201 0.000 2.716 25 D HA -0.277 4.313 4.640 -0.084 0.000 0.239 25 D C -1.349 174.887 176.300 -0.107 0.000 1.125 25 D CA 1.574 55.502 54.000 -0.120 0.000 0.681 25 D CB -1.614 39.132 40.800 -0.091 0.000 1.070 25 D HN -0.313 7.897 8.370 -0.170 0.057 0.432 26 T N -7.500 106.992 114.554 -0.104 0.000 2.907 26 T HA 0.248 4.564 4.350 -0.056 0.000 0.292 26 T C -0.899 173.783 174.700 -0.031 0.000 1.043 26 T CA -1.780 60.278 62.100 -0.071 0.000 1.003 26 T CB 3.334 72.145 68.868 -0.094 0.000 1.084 26 T HN -0.139 7.927 8.240 -0.110 0.109 0.483 27 Q N 2.195 121.990 119.800 -0.009 0.000 2.314 27 Q HA 0.340 4.688 4.340 0.013 0.000 0.259 27 Q C -1.914 174.109 176.000 0.039 0.000 0.951 27 Q CA -1.267 54.543 55.803 0.011 0.000 0.909 27 Q CB 1.961 30.703 28.738 0.005 0.000 1.236 27 Q HN 0.944 9.095 8.270 -0.009 0.114 0.444 28 L N 4.558 125.829 121.223 0.080 0.000 2.313 28 L HA 0.658 5.281 4.340 0.114 -0.215 0.283 28 L C -0.459 176.528 176.870 0.195 0.000 1.013 28 L CA -0.806 54.126 54.840 0.154 0.000 0.816 28 L CB 1.630 43.803 42.059 0.190 0.000 1.236 28 L HN 0.407 8.686 8.230 0.081 0.000 0.419 29 L N 5.514 126.832 121.223 0.158 0.000 2.287 29 L HA 0.461 4.760 4.340 -0.068 0.000 0.287 29 L C -1.845 175.126 176.870 0.168 0.000 1.022 29 L CA -0.926 53.951 54.840 0.062 0.000 0.814 29 L CB -0.567 41.505 42.059 0.023 0.000 1.217 29 L HN 1.111 9.318 8.230 0.144 0.110 0.420 30 Y N -0.217 120.084 120.300 0.002 0.000 2.624 30 Y HA 0.370 4.924 4.550 0.007 0.000 0.334 30 Y C -1.662 174.238 175.900 0.001 0.000 1.155 30 Y CA -2.126 55.976 58.100 0.003 0.000 1.046 30 Y CB 1.584 40.045 38.460 0.002 0.000 1.316 30 Y HN 0.021 8.054 8.280 -0.411 0.000 0.457 31 S N 1.424 117.197 115.700 0.121 0.000 2.420 31 S HA 0.442 4.878 4.470 -0.056 0.000 0.313 31 S C -0.169 174.507 174.600 0.127 0.000 1.079 31 S CA -4.011 54.215 58.200 0.043 0.000 1.104 31 S CB 1.310 64.530 63.200 0.033 0.000 0.969 31 S HN 0.183 8.603 8.310 0.183 0.000 0.471 32 P HA -0.165 4.392 4.420 0.228 0.000 0.218 32 P C 0.340 177.686 177.300 0.076 0.000 1.149 32 P CA 1.711 64.892 63.100 0.135 0.000 0.817 32 P CB 0.422 32.172 31.700 0.084 0.000 0.785 33 E N -3.720 116.507 120.200 0.044 0.000 2.158 33 E HA -0.209 4.158 4.350 0.028 0.000 0.191 33 E C 1.913 178.532 176.600 0.032 0.000 0.982 33 E CA 2.047 58.465 56.400 0.030 0.000 0.823 33 E CB -0.846 28.863 29.700 0.015 0.000 0.766 33 E HN -0.029 8.322 8.360 0.032 0.028 0.468 34 D N -0.061 120.363 120.400 0.041 0.000 2.355 34 D HA -0.066 4.590 4.640 0.027 0.000 0.218 34 D C 0.927 177.251 176.300 0.040 0.000 1.004 34 D CA 1.555 55.577 54.000 0.037 0.000 0.880 34 D CB 0.318 41.141 40.800 0.039 0.000 0.911 34 D HN -0.567 7.693 8.370 0.050 0.140 0.528 35 I N -7.901 112.699 120.570 0.050 0.000 3.883 35 I HA 0.457 4.646 4.170 0.031 0.000 0.326 35 I C 0.602 176.733 176.117 0.023 0.000 1.283 35 I CA -0.519 60.804 61.300 0.038 0.000 1.161 35 I CB -0.021 38.006 38.000 0.045 0.000 1.012 35 I HN -0.795 7.392 8.210 0.062 0.059 0.421 36 G N 0.330 109.145 108.800 0.024 0.000 2.212 36 G HA2 -0.420 3.550 3.960 0.016 0.000 0.267 36 G HA3 -0.420 3.547 3.960 0.013 0.000 0.267 36 G C 0.521 175.429 174.900 0.013 0.000 1.002 36 G CA 0.675 45.785 45.100 0.016 0.000 0.729 36 G HN -0.572 7.680 8.290 0.030 0.056 0.517 37 G N -1.466 107.344 108.800 0.016 0.000 2.272 37 G HA2 -0.442 3.526 3.960 0.013 0.000 0.280 37 G HA3 -0.442 3.524 3.960 0.010 0.000 0.280 37 G C 0.015 174.916 174.900 0.001 0.000 1.067 37 G CA 0.257 45.363 45.100 0.010 0.000 0.902 37 G HN -0.060 8.191 8.290 0.024 0.053 0.500 38 L N -1.157 120.064 121.223 -0.004 0.000 2.426 38 L HA 0.011 4.346 4.340 -0.008 0.000 0.271 38 L C -0.015 176.842 176.870 -0.020 0.000 1.169 38 L CA -0.476 54.357 54.840 -0.011 0.000 0.836 38 L CB 0.999 43.050 42.059 -0.013 0.000 1.112 38 L HN -0.605 7.625 8.230 -0.000 0.000 0.465 39 R N 0.319 120.807 120.500 -0.020 0.000 2.438 39 R HA 0.308 4.768 4.340 -0.027 -0.137 0.287 39 R C -0.538 175.741 176.300 -0.035 0.000 1.077 39 R CA -0.744 55.341 56.100 -0.025 0.000 1.034 39 R CB 0.668 30.957 30.300 -0.019 0.000 0.993 39 R HN 0.128 8.388 8.270 -0.016 0.000 0.459 40 S N 2.760 118.433 115.700 -0.045 0.000 2.617 40 S HA 0.115 4.549 4.470 -0.060 0.000 0.269 40 S C -0.061 174.511 174.600 -0.047 0.000 1.292 40 S CA -0.301 57.864 58.200 -0.057 0.000 1.010 40 S CB 1.624 64.778 63.200 -0.077 0.000 0.944 40 S HN 0.360 8.643 8.310 -0.044 0.000 0.536 41 S N 2.820 118.489 115.700 -0.052 0.000 2.485 41 S HA -0.029 4.420 4.470 -0.034 0.000 0.312 41 S C -0.429 174.145 174.600 -0.045 0.000 1.102 41 S CA -0.817 57.356 58.200 -0.044 0.000 1.066 41 S CB -0.229 62.943 63.200 -0.047 0.000 1.102 41 S HN 0.524 8.797 8.310 -0.062 0.000 0.519 42 A N 7.522 130.322 122.820 -0.033 0.000 2.537 42 A HA -0.157 4.142 4.320 -0.034 0.000 0.260 42 A C -0.792 176.781 177.584 -0.018 0.000 1.082 42 A CA 0.575 52.596 52.037 -0.027 0.000 0.765 42 A CB 0.216 19.206 19.000 -0.018 0.000 1.019 42 A HN 0.096 8.229 8.150 -0.028 0.000 0.507 43 L N 5.496 126.709 121.223 -0.018 0.000 2.426 43 L HA 0.189 4.538 4.340 0.015 0.000 0.255 43 L C -1.474 175.414 176.870 0.031 0.000 1.080 43 L CA -0.742 54.101 54.840 0.005 0.000 0.960 43 L CB 0.287 42.335 42.059 -0.019 0.000 1.326 43 L HN 0.173 8.385 8.230 -0.029 0.000 0.441 44 K N 2.725 123.145 120.400 0.033 0.000 2.299 44 K HA 0.174 4.627 4.320 0.043 -0.107 0.268 44 K C -0.768 175.863 176.600 0.052 0.000 1.075 44 K CA -0.614 55.696 56.287 0.039 0.000 0.936 44 K CB -0.149 32.364 32.500 0.022 0.000 1.228 44 K HN -0.044 8.221 8.250 0.026 0.000 0.454 45 G N 2.722 111.566 108.800 0.072 0.000 2.348 45 G HA2 -0.074 3.908 3.960 0.037 0.000 0.296 45 G HA3 -0.074 3.927 3.960 0.067 0.000 0.296 45 G C -2.953 171.985 174.900 0.064 0.000 1.258 45 G CA 0.392 45.528 45.100 0.061 0.000 0.868 45 G HN -0.222 8.118 8.290 0.083 0.000 0.488 46 R N 1.921 122.413 120.500 -0.014 0.000 2.198 46 R HA 0.841 5.519 4.340 0.035 -0.317 0.339 46 R C -0.696 175.495 176.300 -0.181 0.000 1.020 46 R CA -0.863 55.205 56.100 -0.054 0.000 0.864 46 R CB 0.750 30.990 30.300 -0.100 0.000 1.105 46 R HN 0.224 8.462 8.270 -0.054 0.000 0.463 47 H N 6.141 125.251 119.070 0.067 0.000 3.014 47 H HA 0.397 5.175 4.556 0.031 -0.204 0.337 47 H C -1.505 173.907 175.328 0.139 0.000 1.320 47 H CA -0.573 55.515 56.048 0.067 0.000 1.128 47 H CB 5.211 35.007 29.762 0.056 0.000 1.862 47 H HN 0.345 8.734 8.280 0.181 0.000 0.536 48 D N 0.113 120.691 120.400 0.295 0.000 2.344 48 D HA 0.089 4.916 4.640 0.312 0.000 0.244 48 D C 0.836 177.345 176.300 0.348 0.000 1.134 48 D CA -0.891 53.285 54.000 0.293 0.000 0.930 48 D CB 1.694 42.595 40.800 0.169 0.000 1.175 48 D HN 0.007 8.641 8.370 0.329 -0.066 0.437 49 L N 2.085 123.598 121.223 0.482 0.000 1.970 49 L HA -0.302 4.124 4.340 0.144 0.000 0.212 49 L C 1.427 178.360 176.870 0.104 0.000 1.071 49 L CA 4.255 59.229 54.840 0.224 0.000 0.751 49 L CB -0.230 41.914 42.059 0.141 0.000 0.889 49 L HN 0.723 9.408 8.230 0.758 0.000 0.432 50 Q N -1.845 118.042 119.800 0.145 0.000 2.096 50 Q HA -0.384 4.045 4.340 0.150 0.000 0.204 50 Q C 2.408 178.432 176.000 0.040 0.000 0.982 50 Q CA 3.425 59.313 55.803 0.141 0.000 0.850 50 Q CB -0.300 28.562 28.738 0.207 0.000 0.901 50 Q HN -0.167 8.409 8.270 0.198 -0.187 0.422 51 S N 0.659 116.391 115.700 0.054 0.000 2.356 51 S HA -0.330 4.134 4.470 -0.010 0.000 0.223 51 S C 2.242 176.753 174.600 -0.149 0.000 1.032 51 S CA 4.020 62.207 58.200 -0.021 0.000 1.005 51 S CB -0.328 62.894 63.200 0.037 0.000 0.867 51 S HN 0.094 8.835 8.310 0.110 -0.364 0.449 52 S N 3.329 118.966 115.700 -0.104 0.000 2.368 52 S HA -0.301 4.038 4.470 -0.218 0.000 0.225 52 S C 1.863 176.334 174.600 -0.215 0.000 1.030 52 S CA 4.074 62.188 58.200 -0.143 0.000 0.999 52 S CB -0.168 63.019 63.200 -0.022 0.000 0.844 52 S HN 0.205 8.410 8.310 0.004 0.108 0.459 53 L N 0.810 121.865 121.223 -0.281 0.000 2.012 53 L HA -0.450 3.678 4.340 -0.352 0.000 0.210 53 L C 1.674 178.145 176.870 -0.664 0.000 1.073 53 L CA 3.294 57.837 54.840 -0.495 0.000 0.748 53 L CB -0.646 41.006 42.059 -0.679 0.000 0.891 53 L HN 0.255 8.363 8.230 -0.204 0.000 0.431 54 R N -0.671 119.436 120.500 -0.655 0.000 2.073 54 R HA -0.334 3.727 4.340 -0.465 0.000 0.234 54 R C 2.668 178.847 176.300 -0.203 0.000 1.134 54 R CA 3.544 59.414 56.100 -0.383 0.000 0.952 54 R CB -0.157 30.095 30.300 -0.081 0.000 0.850 54 R HN -0.397 7.484 8.270 -0.521 0.076 0.433 55 I N -1.114 119.335 120.570 -0.201 0.000 2.252 55 I HA -0.430 3.671 4.170 -0.115 0.000 0.245 55 I C 1.892 177.929 176.117 -0.133 0.000 1.102 55 I CA 3.594 64.801 61.300 -0.155 0.000 1.385 55 I CB 0.044 37.924 38.000 -0.199 0.000 1.064 55 I HN -0.330 7.739 8.210 -0.235 0.000 0.414 56 L N -0.868 120.260 121.223 -0.160 0.000 2.072 56 L HA -0.214 4.065 4.340 -0.102 0.000 0.205 56 L C 2.137 178.936 176.870 -0.119 0.000 1.079 56 L CA 2.415 57.177 54.840 -0.130 0.000 0.752 56 L CB 0.625 42.599 42.059 -0.142 0.000 0.906 56 L HN -0.229 7.881 8.230 -0.199 0.000 0.436 57 L N -1.885 119.248 121.223 -0.149 0.000 2.072 57 L HA -0.164 4.125 4.340 -0.084 0.000 0.205 57 L C 0.252 177.095 176.870 -0.045 0.000 1.079 57 L CA 1.042 55.823 54.840 -0.098 0.000 0.752 57 L CB -0.408 41.582 42.059 -0.115 0.000 0.906 57 L HN 0.059 8.055 8.230 -0.214 0.105 0.436 58 Q N -0.170 119.605 119.800 -0.043 0.000 2.362 58 Q HA -0.349 4.000 4.340 0.014 0.000 0.305 58 Q C 0.030 176.021 176.000 -0.015 0.000 1.120 58 Q CA 1.904 57.700 55.803 -0.012 0.000 1.011 58 Q CB -0.156 28.573 28.738 -0.015 0.000 1.048 58 Q HN -0.457 7.767 8.270 -0.077 0.000 0.386 59 G N 3.894 112.692 108.800 -0.004 0.000 2.485 59 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.181 59 G HA3 -0.185 3.767 3.960 -0.013 0.000 0.181 59 G C 0.089 174.987 174.900 -0.003 0.000 0.999 59 G CA -0.030 45.067 45.100 -0.006 0.000 0.721 59 G HN 0.222 8.517 8.290 0.007 0.000 0.486 60 T N -1.539 113.015 114.554 -0.000 0.000 3.054 60 T HA 0.114 4.464 4.350 0.001 0.000 0.255 60 T C 1.057 175.765 174.700 0.013 0.000 1.035 60 T CA -1.101 61.001 62.100 0.003 0.000 0.941 60 T CB 0.603 69.470 68.868 -0.002 0.000 1.026 60 T HN -0.354 7.887 8.240 0.001 0.000 0.533 61 G N 2.074 110.885 108.800 0.018 0.000 2.258 61 G HA2 -0.347 3.627 3.960 0.024 0.000 0.274 61 G HA3 -0.347 3.623 3.960 0.017 0.000 0.274 61 G C -1.131 173.787 174.900 0.030 0.000 1.021 61 G CA 0.736 45.850 45.100 0.022 0.000 0.798 61 G HN 0.173 8.409 8.290 0.016 0.064 0.507 62 L N -2.385 118.864 121.223 0.042 0.000 2.365 62 L HA 0.038 4.403 4.340 0.042 0.000 0.267 62 L C -0.657 176.261 176.870 0.080 0.000 1.033 62 L CA -1.097 53.775 54.840 0.054 0.000 0.802 62 L CB 1.023 43.115 42.059 0.056 0.000 1.267 62 L HN -0.937 7.285 8.230 0.042 0.033 0.457 63 R N -0.932 119.612 120.500 0.073 0.000 2.480 63 R HA 0.448 4.837 4.340 0.081 0.000 0.306 63 R C -1.983 174.371 176.300 0.091 0.000 0.958 63 R CA -1.836 54.298 56.100 0.056 0.000 0.861 63 R CB 2.049 32.342 30.300 -0.011 0.000 1.171 63 R HN 0.878 9.184 8.270 0.060 0.000 0.445 64 Y N 1.863 122.165 120.300 0.004 0.000 2.328 64 Y HA 0.638 5.338 4.550 0.011 -0.144 0.337 64 Y C -0.572 175.333 175.900 0.009 0.000 1.008 64 Y CA -2.797 55.306 58.100 0.006 0.000 1.129 64 Y CB 0.511 38.970 38.460 -0.001 0.000 1.185 64 Y HN 0.402 8.737 8.280 0.093 0.000 0.476 65 Q N 5.013 124.825 119.800 0.020 0.000 2.368 65 Q HA 0.276 4.535 4.340 -0.134 0.000 0.256 65 Q C -1.407 174.624 176.000 0.052 0.000 0.980 65 Q CA -1.302 54.482 55.803 -0.032 0.000 0.887 65 Q CB 1.592 30.322 28.738 -0.014 0.000 1.221 65 Q HN 0.838 9.043 8.270 0.088 0.118 0.458 66 I N 7.352 127.954 120.570 0.053 0.000 2.307 66 I HA 0.438 4.828 4.170 0.104 -0.158 0.289 66 I C -1.533 174.616 176.117 0.053 0.000 1.021 66 I CA -1.415 59.944 61.300 0.099 0.000 1.224 66 I CB 1.321 39.427 38.000 0.178 0.000 1.376 66 I HN 0.549 8.744 8.210 -0.025 0.000 0.470 67 D N 9.025 129.452 120.400 0.045 0.000 2.402 67 D HA 0.318 4.977 4.640 0.032 0.000 0.252 67 D C 0.088 176.408 176.300 0.033 0.000 1.294 67 D CA -1.034 52.985 54.000 0.032 0.000 0.948 67 D CB 1.625 42.437 40.800 0.020 0.000 1.202 67 D HN 0.852 9.140 8.370 0.049 0.112 0.561 68 G N 5.303 114.126 108.800 0.039 0.000 2.677 68 G HA2 -0.546 3.441 3.960 0.046 0.000 0.321 68 G HA3 -0.546 3.432 3.960 0.030 0.000 0.321 68 G C 0.213 175.131 174.900 0.031 0.000 1.181 68 G CA 2.266 47.388 45.100 0.037 0.000 0.965 68 G HN 0.577 8.893 8.290 0.044 0.000 0.548 69 N N 5.383 124.095 118.700 0.019 0.000 2.203 69 N HA 0.161 4.899 4.740 -0.004 0.000 0.207 69 N C -1.651 173.864 175.510 0.007 0.000 1.130 69 N CA -0.211 52.842 53.050 0.005 0.000 0.861 69 N CB 1.454 39.941 38.487 0.000 0.000 1.005 69 N HN 0.080 8.472 8.380 0.019 0.000 0.507 70 T N 3.566 118.131 114.554 0.019 0.000 2.771 70 T HA 0.413 4.915 4.350 0.021 -0.140 0.281 70 T C -1.657 173.068 174.700 0.041 0.000 0.982 70 T CA 0.699 62.814 62.100 0.024 0.000 0.978 70 T CB 1.212 70.093 68.868 0.021 0.000 0.930 70 T HN 0.087 8.149 8.240 0.023 0.192 0.447 71 V N 9.469 129.414 119.914 0.051 0.000 2.376 71 V HA 0.712 5.121 4.120 0.090 -0.235 0.287 71 V C -1.424 174.725 176.094 0.090 0.000 1.015 71 V CA -1.766 60.582 62.300 0.079 0.000 0.834 71 V CB 1.939 33.806 31.823 0.074 0.000 1.001 71 V HN 1.287 9.401 8.190 0.045 0.103 0.428 72 T N 10.008 124.615 114.554 0.088 0.000 2.788 72 T HA 0.327 4.729 4.350 0.088 0.000 0.296 72 T C -0.797 173.963 174.700 0.100 0.000 1.009 72 T CA -0.566 61.583 62.100 0.081 0.000 0.949 72 T CB 0.383 69.280 68.868 0.048 0.000 0.946 72 T HN 1.017 9.193 8.240 0.085 0.114 0.453 73 V N 10.276 130.262 119.914 0.120 0.000 2.339 73 V HA 0.129 4.475 4.120 0.133 -0.146 0.261 73 V C -0.990 175.159 176.094 0.092 0.000 1.058 73 V CA -0.365 62.007 62.300 0.120 0.000 0.897 73 V CB -0.289 31.606 31.823 0.120 0.000 1.052 73 V HN 0.615 8.887 8.190 0.138 0.000 0.480 74 T N 7.815 122.411 114.554 0.069 0.000 2.940 74 T HA 0.320 4.699 4.350 0.049 0.000 0.288 74 T C -2.442 172.283 174.700 0.041 0.000 1.033 74 T CA -2.491 59.637 62.100 0.047 0.000 1.033 74 T CB 3.283 72.168 68.868 0.028 0.000 1.079 74 T HN 0.592 8.875 8.240 0.071 0.000 0.496 75 A N 6.178 129.017 122.820 0.033 0.000 2.280 75 A HA 0.244 4.582 4.320 0.031 0.000 0.320 75 A C -0.873 176.721 177.584 0.018 0.000 1.366 75 A CA -0.837 51.217 52.037 0.027 0.000 0.938 75 A CB 0.777 19.793 19.000 0.026 0.000 1.157 75 A HN 0.302 8.470 8.150 0.030 0.000 0.536 76 S N 4.792 120.501 115.700 0.015 0.000 2.434 76 S HA 0.093 4.566 4.470 0.006 0.000 0.318 76 S C -0.206 174.398 174.600 0.008 0.000 1.062 76 S CA -0.249 57.956 58.200 0.008 0.000 1.116 76 S CB 0.023 63.224 63.200 0.002 0.000 0.977 76 S HN 0.421 8.742 8.310 0.019 0.000 0.480 77 A N 7.475 130.299 122.820 0.007 0.000 3.033 77 A HA 0.013 4.337 4.320 0.007 0.000 0.250 77 A C -1.505 176.081 177.584 0.004 0.000 1.633 77 A CA -0.495 51.546 52.037 0.006 0.000 1.290 77 A CB -1.215 17.788 19.000 0.006 0.000 1.048 77 A HN 0.712 8.866 8.150 0.006 0.000 0.648 78 A N 0.217 123.039 122.820 0.003 0.000 2.402 78 A HA 0.238 4.559 4.320 0.001 0.000 0.291 78 A C -0.583 177.002 177.584 0.001 0.000 1.051 78 A CA 0.018 52.056 52.037 0.001 0.000 0.716 78 A CB 2.199 21.199 19.000 -0.001 0.000 1.223 78 A HN -0.499 7.559 8.150 0.004 0.095 0.425 79 A N 4.136 126.957 122.820 0.001 0.000 3.051 79 A HA -0.033 4.288 4.320 0.002 0.000 0.257 79 A C -0.615 176.969 177.584 -0.000 0.000 1.785 79 A CA 0.281 52.318 52.037 0.001 0.000 1.420 79 A CB -1.864 17.138 19.000 0.002 0.000 1.063 79 A HN 0.546 8.697 8.150 0.001 0.000 0.630 80 K N 1.388 121.787 120.400 -0.002 0.000 2.897 80 K HA 0.059 4.377 4.320 -0.004 0.000 0.243 80 K C -2.059 174.536 176.600 -0.008 0.000 1.189 80 K CA 0.015 56.299 56.287 -0.004 0.000 1.032 80 K CB 1.458 33.955 32.500 -0.004 0.000 1.302 80 K HN -0.201 7.974 8.250 -0.002 0.073 0.568 81 D N 2.282 122.676 120.400 -0.009 0.000 2.264 81 D HA 0.147 4.775 4.640 -0.020 0.000 0.249 81 D C 0.960 177.248 176.300 -0.019 0.000 1.070 81 D CA 0.260 54.250 54.000 -0.016 0.000 0.912 81 D CB 0.899 41.690 40.800 -0.016 0.000 1.193 81 D HN 0.054 8.421 8.370 -0.006 0.000 0.427 82 G N 0.000 108.783 108.800 -0.028 0.000 5.446 82 G HA2 0.000 nan 3.960 nan 0.000 0.244 82 G HA3 0.000 3.947 3.960 -0.022 0.000 0.244 82 G CA 0.000 45.084 45.100 -0.026 0.000 0.502 82 G HN 0.000 8.269 8.290 -0.035 0.000 0.925