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 2l0b_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGHHHHHHSH MVANPPASKE SIDALPEILV TEDHGAVGQE MCCPICCSEY DATA SEQUENCE VKGDVATELP CHHYFHKPCV SIWLQKSGTC PVCRCMFPPP L 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 4.514 4.480 0.056 0.000 0.227 1 M C 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.329 55.300 0.049 0.000 0.988 1 M CB 0.000 32.632 32.600 0.053 0.000 1.302 2 G N 2.742 111.558 108.800 0.027 0.000 4.477 2 G HA2 0.265 4.168 3.960 -0.095 0.000 0.319 2 G HA3 0.265 4.260 3.960 0.057 0.000 0.319 2 G C -1.694 173.074 174.900 -0.221 0.000 1.391 2 G CA -0.013 45.058 45.100 -0.047 0.000 1.261 2 G HN 0.370 8.690 8.290 0.050 0.000 0.556 3 H N 0.548 119.492 119.070 -0.211 0.000 2.384 3 H HA -0.066 4.388 4.556 -0.170 0.000 0.300 3 H C -0.300 174.897 175.328 -0.220 0.000 1.057 3 H CA 1.315 57.264 56.048 -0.164 0.000 1.370 3 H CB 0.986 30.741 29.762 -0.012 0.000 1.417 3 H HN -0.096 8.206 8.280 0.036 0.000 0.527 4 H N -2.260 116.748 119.070 -0.104 0.000 2.511 4 H HA 0.267 4.743 4.556 -0.134 0.000 0.328 4 H C -0.418 174.853 175.328 -0.094 0.000 1.044 4 H CA -1.520 54.473 56.048 -0.092 0.000 1.212 4 H CB 0.106 29.892 29.762 0.040 0.000 1.428 4 H HN -0.229 8.018 8.280 -0.055 0.000 0.483 5 H N 5.736 124.855 119.070 0.082 0.000 2.818 5 H HA 0.053 4.605 4.556 -0.007 0.000 0.269 5 H C -0.425 175.012 175.328 0.183 0.000 1.277 5 H CA -1.100 54.984 56.048 0.061 0.000 1.290 5 H CB -0.131 29.649 29.762 0.030 0.000 1.479 5 H HN 0.474 8.776 8.280 0.036 0.000 0.507 6 H N 6.470 125.653 119.070 0.189 0.000 2.882 6 H HA 0.132 4.820 4.556 0.219 0.000 0.258 6 H C -0.558 174.897 175.328 0.212 0.000 1.579 6 H CA -0.206 55.965 56.048 0.204 0.000 1.340 6 H CB -0.643 29.232 29.762 0.188 0.000 1.645 6 H HN 0.653 9.084 8.280 0.251 0.000 0.541 7 H N 5.079 124.140 119.070 -0.016 0.000 2.395 7 H HA -0.213 4.344 4.556 0.001 0.000 0.299 7 H C -0.544 174.736 175.328 -0.080 0.000 1.070 7 H CA 0.693 56.724 56.048 -0.028 0.000 1.356 7 H CB 0.739 30.500 29.762 -0.002 0.000 1.401 7 H HN 0.100 8.518 8.280 0.230 0.000 0.524 8 H N 0.198 119.046 119.070 -0.370 0.000 2.741 8 H HA 0.043 4.365 4.556 -0.391 0.000 0.282 8 H C -1.190 173.878 175.328 -0.434 0.000 1.122 8 H CA -1.058 54.760 56.048 -0.384 0.000 1.293 8 H CB 0.003 29.625 29.762 -0.234 0.000 1.415 8 H HN -0.156 8.028 8.280 -0.159 0.000 0.472 9 S N 3.586 119.009 115.700 -0.460 0.000 2.652 9 S HA 0.063 4.504 4.470 -0.048 0.000 0.270 9 S C -0.672 173.842 174.600 -0.143 0.000 1.243 9 S CA -0.353 57.742 58.200 -0.175 0.000 0.999 9 S CB 1.212 64.413 63.200 0.002 0.000 0.973 9 S HN 0.236 8.298 8.310 -0.414 0.000 0.544 10 H N -0.173 118.828 119.070 -0.115 0.000 4.566 10 H HA -0.115 4.424 4.556 -0.028 0.000 0.268 10 H C -0.917 174.364 175.328 -0.079 0.000 0.581 10 H CA 0.189 56.180 56.048 -0.095 0.000 0.726 10 H CB 0.300 29.984 29.762 -0.131 0.000 1.030 10 H HN 0.341 8.752 8.280 0.219 0.000 0.310 11 M N 1.086 120.722 119.600 0.059 0.000 2.435 11 M HA -0.045 4.497 4.480 0.104 0.000 0.265 11 M C -0.073 176.275 176.300 0.080 0.000 1.104 11 M CA 1.504 56.847 55.300 0.072 0.000 1.140 11 M CB 0.921 33.547 32.600 0.043 0.000 1.372 11 M HN 0.092 8.377 8.290 -0.008 0.000 0.456 12 V N -0.446 119.515 119.914 0.078 0.000 2.495 12 V HA 0.154 4.321 4.120 0.078 0.000 0.298 12 V C -2.290 173.874 176.094 0.117 0.000 1.031 12 V CA -1.517 60.833 62.300 0.083 0.000 0.871 12 V CB 2.556 34.412 31.823 0.055 0.000 0.988 12 V HN -0.602 7.626 8.190 0.064 0.000 0.432 13 A N 6.507 129.369 122.820 0.071 0.000 2.322 13 A HA 0.080 4.387 4.320 -0.021 0.000 0.269 13 A C -0.811 176.781 177.584 0.013 0.000 1.094 13 A CA -0.135 51.915 52.037 0.022 0.000 0.807 13 A CB 0.641 19.654 19.000 0.021 0.000 1.047 13 A HN 0.111 8.301 8.150 0.066 0.000 0.487 14 N N 1.876 120.550 118.700 -0.042 0.000 2.472 14 N HA 0.166 4.913 4.740 0.011 0.000 0.277 14 N C -1.895 173.588 175.510 -0.045 0.000 1.081 14 N CA -1.928 51.104 53.050 -0.030 0.000 0.973 14 N CB 0.946 39.397 38.487 -0.060 0.000 1.105 14 N HN 0.098 8.411 8.380 -0.112 0.000 0.470 15 P HA 0.193 4.588 4.420 -0.042 0.000 0.278 15 P C -1.352 175.924 177.300 -0.040 0.000 1.238 15 P CA -1.735 61.344 63.100 -0.036 0.000 0.794 15 P CB -0.280 31.404 31.700 -0.026 0.000 0.955 16 P HA 0.042 4.523 4.420 -0.048 -0.090 0.274 16 P C -0.839 176.456 177.300 -0.007 0.000 1.231 16 P CA -0.742 62.333 63.100 -0.042 0.000 0.790 16 P CB 0.807 32.468 31.700 -0.065 0.000 0.951 17 A N 2.467 125.314 122.820 0.045 0.000 2.272 17 A HA 0.119 4.433 4.320 -0.010 0.000 0.275 17 A C -0.728 176.888 177.584 0.053 0.000 1.096 17 A CA -0.688 51.386 52.037 0.061 0.000 0.822 17 A CB 1.518 20.659 19.000 0.235 0.000 1.088 17 A HN 0.532 8.622 8.150 0.070 0.102 0.495 18 S N -1.690 114.033 115.700 0.039 0.000 2.616 18 S HA 0.022 4.509 4.470 0.029 0.000 0.277 18 S C 1.097 175.742 174.600 0.074 0.000 1.234 18 S CA -1.269 56.953 58.200 0.037 0.000 1.028 18 S CB 1.584 64.791 63.200 0.011 0.000 0.988 18 S HN 0.177 8.492 8.310 0.008 0.000 0.522 19 K N 3.576 124.010 120.400 0.058 0.000 2.103 19 K HA -0.423 3.946 4.320 0.082 0.000 0.207 19 K C 1.413 178.056 176.600 0.072 0.000 1.048 19 K CA 3.649 59.975 56.287 0.066 0.000 0.930 19 K CB 0.038 32.563 32.500 0.043 0.000 0.716 19 K HN 0.572 8.845 8.250 0.039 0.000 0.444 20 E N -2.458 117.774 120.200 0.054 0.000 2.085 20 E HA -0.276 4.101 4.350 0.045 0.000 0.194 20 E C 2.172 178.813 176.600 0.069 0.000 0.994 20 E CA 3.399 59.828 56.400 0.048 0.000 0.801 20 E CB -1.179 28.538 29.700 0.028 0.000 0.743 20 E HN 0.372 8.742 8.360 0.042 0.015 0.453 21 S N -0.765 114.985 115.700 0.083 0.000 2.428 21 S HA -0.192 4.323 4.470 0.076 0.000 0.230 21 S C 1.117 175.879 174.600 0.270 0.000 1.014 21 S CA 2.893 61.161 58.200 0.113 0.000 0.957 21 S CB -0.078 63.126 63.200 0.007 0.000 0.784 21 S HN -0.524 7.818 8.310 0.069 0.010 0.499 22 I N 0.997 121.725 120.570 0.262 0.000 2.480 22 I HA -0.169 4.166 4.170 0.276 0.000 0.251 22 I C 1.846 178.035 176.117 0.119 0.000 1.124 22 I CA 2.451 63.883 61.300 0.219 0.000 1.444 22 I CB 0.420 38.510 38.000 0.150 0.000 1.098 22 I HN -0.954 7.235 8.210 0.199 0.140 0.428 23 D N 0.638 121.096 120.400 0.097 0.000 2.264 23 D HA -0.239 4.437 4.640 0.059 0.000 0.208 23 D C 1.051 177.390 176.300 0.065 0.000 0.966 23 D CA 2.575 56.616 54.000 0.067 0.000 0.864 23 D CB 0.035 40.867 40.800 0.054 0.000 0.933 23 D HN 0.374 8.700 8.370 0.101 0.105 0.499 24 A N -2.028 120.841 122.820 0.082 0.000 2.238 24 A HA 0.007 4.360 4.320 0.054 0.000 0.208 24 A C 0.386 178.016 177.584 0.077 0.000 1.177 24 A CA -0.115 51.965 52.037 0.072 0.000 0.804 24 A CB -0.157 18.886 19.000 0.071 0.000 0.823 24 A HN -0.677 7.395 8.150 0.103 0.140 0.482 25 L N 0.022 121.297 121.223 0.087 0.000 2.436 25 L HA 0.156 4.539 4.340 0.072 0.000 0.265 25 L C -1.625 175.269 176.870 0.039 0.000 1.168 25 L CA -2.076 52.802 54.840 0.064 0.000 0.815 25 L CB -0.403 41.679 42.059 0.038 0.000 1.109 25 L HN -0.746 7.346 8.230 0.096 0.196 0.462 26 P HA 0.007 4.443 4.420 0.025 0.000 0.266 26 P C -1.131 176.190 177.300 0.034 0.000 1.215 26 P CA -0.121 62.993 63.100 0.023 0.000 0.763 26 P CB 0.126 31.832 31.700 0.010 0.000 0.806 27 E N 3.964 124.185 120.200 0.036 0.000 2.152 27 E HA 0.301 4.801 4.350 0.054 -0.118 0.285 27 E C -0.363 176.259 176.600 0.036 0.000 1.043 27 E CA -0.221 56.204 56.400 0.042 0.000 0.839 27 E CB 0.816 30.538 29.700 0.038 0.000 1.069 27 E HN 0.230 8.609 8.360 0.031 0.000 0.399 28 I N 7.174 127.771 120.570 0.044 0.000 2.371 28 I HA 0.103 4.270 4.170 -0.005 0.000 0.282 28 I C -1.514 174.609 176.117 0.010 0.000 1.031 28 I CA -1.330 59.977 61.300 0.010 0.000 1.180 28 I CB 1.219 39.216 38.000 -0.005 0.000 1.336 28 I HN 1.073 9.212 8.210 0.066 0.111 0.467 29 L N 9.690 130.915 121.223 0.003 0.000 2.530 29 L HA 0.049 4.411 4.340 0.036 0.000 0.273 29 L C -0.722 176.148 176.870 0.001 0.000 1.141 29 L CA 0.083 54.933 54.840 0.017 0.000 0.905 29 L CB 0.286 42.357 42.059 0.019 0.000 1.202 29 L HN 0.453 8.683 8.230 0.000 0.000 0.473 30 V N 8.788 128.726 119.914 0.040 0.000 2.421 30 V HA -0.072 4.022 4.120 -0.044 0.000 0.271 30 V C -0.023 176.123 176.094 0.086 0.000 1.031 30 V CA 0.651 62.984 62.300 0.055 0.000 1.032 30 V CB -0.526 31.400 31.823 0.172 0.000 1.009 30 V HN 0.473 8.706 8.190 0.071 0.000 0.477 31 T N 5.530 120.161 114.554 0.128 0.000 2.847 31 T HA 0.287 4.692 4.350 0.093 0.000 0.279 31 T C 0.613 175.394 174.700 0.135 0.000 0.984 31 T CA -2.099 60.087 62.100 0.143 0.000 0.988 31 T CB 1.577 70.553 68.868 0.181 0.000 1.040 31 T HN -0.153 8.166 8.240 0.131 0.000 0.528 32 E N -1.191 119.056 120.200 0.078 0.000 2.482 32 E HA -0.244 4.144 4.350 0.063 0.000 0.196 32 E C -0.380 176.232 176.600 0.020 0.000 1.047 32 E CA 1.724 58.154 56.400 0.050 0.000 0.869 32 E CB -0.497 29.221 29.700 0.029 0.000 0.836 32 E HN 0.432 8.830 8.360 0.064 0.000 0.520 33 D N -3.866 116.528 120.400 -0.010 0.000 2.339 33 D HA -0.109 4.482 4.640 -0.083 0.000 0.217 33 D C -0.415 175.753 176.300 -0.220 0.000 1.050 33 D CA 0.080 54.010 54.000 -0.116 0.000 0.856 33 D CB -0.175 40.524 40.800 -0.169 0.000 0.922 33 D HN -0.218 8.113 8.370 0.025 0.054 0.518 34 H N 1.379 120.435 119.070 -0.024 0.000 2.700 34 H HA 0.200 4.712 4.556 -0.073 0.000 0.269 34 H C -0.111 175.205 175.328 -0.020 0.000 1.222 34 H CA -0.480 55.538 56.048 -0.050 0.000 1.254 34 H CB -0.474 29.245 29.762 -0.072 0.000 1.413 34 H HN -0.520 7.628 8.280 0.103 0.194 0.507 35 G N 1.365 110.197 108.800 0.053 0.000 2.494 35 G HA2 -0.108 4.072 3.960 0.110 0.000 0.216 35 G HA3 -0.108 3.875 3.960 0.038 0.000 0.216 35 G C -2.327 172.607 174.900 0.056 0.000 1.140 35 G CA 0.033 45.174 45.100 0.068 0.000 0.801 35 G HN -0.018 8.267 8.290 -0.008 0.000 0.536 36 A N -1.658 121.142 122.820 -0.034 0.000 2.449 36 A HA 0.308 4.494 4.320 -0.224 0.000 0.302 36 A C -1.611 175.803 177.584 -0.283 0.000 1.048 36 A CA -0.871 51.066 52.037 -0.166 0.000 0.708 36 A CB 2.502 21.439 19.000 -0.105 0.000 1.274 36 A HN -0.720 7.397 8.150 -0.022 0.020 0.410 37 V N 3.235 122.798 119.914 -0.584 0.000 2.266 37 V HA 0.076 3.894 4.120 -0.502 0.000 0.271 37 V C -0.316 175.327 176.094 -0.751 0.000 1.032 37 V CA -1.050 60.832 62.300 -0.696 0.000 0.806 37 V CB 0.164 31.458 31.823 -0.882 0.000 1.052 37 V HN 0.386 8.102 8.190 -0.789 0.000 0.449 38 G N 2.594 111.088 108.800 -0.509 0.000 2.166 38 G HA2 -0.303 3.575 3.960 -0.137 0.000 0.260 38 G HA3 -0.303 3.494 3.960 -0.271 0.000 0.260 38 G C -1.226 173.640 174.900 -0.057 0.000 0.986 38 G CA 0.917 45.869 45.100 -0.246 0.000 0.683 38 G HN 0.425 8.488 8.290 -0.378 0.000 0.527 39 Q N -4.084 115.630 119.800 -0.143 0.000 2.721 39 Q HA 0.235 4.558 4.340 -0.028 0.000 0.359 39 Q C -1.164 174.781 176.000 -0.092 0.000 0.707 39 Q CA -1.403 54.348 55.803 -0.085 0.000 0.900 39 Q CB 0.707 29.384 28.738 -0.103 0.000 1.200 39 Q HN -0.497 7.578 8.270 -0.232 0.056 0.504 40 E N -0.323 119.845 120.200 -0.054 0.000 2.435 40 E HA 0.033 4.371 4.350 -0.019 0.000 0.254 40 E C 0.951 177.554 176.600 0.004 0.000 1.289 40 E CA -0.480 55.909 56.400 -0.017 0.000 0.983 40 E CB 0.635 30.340 29.700 0.008 0.000 1.010 40 E HN 0.257 8.589 8.360 -0.046 0.000 0.509 41 M N -2.635 116.999 119.600 0.057 0.000 2.618 41 M HA 0.073 4.756 4.480 0.131 -0.124 0.240 41 M C -1.588 174.877 176.300 0.275 0.000 1.123 41 M CA 1.009 56.394 55.300 0.143 0.000 1.060 41 M CB -0.762 31.893 32.600 0.091 0.000 1.535 41 M HN 0.203 8.517 8.290 0.040 0.000 0.507 42 C N -1.112 118.306 119.300 0.196 0.000 2.379 42 C HA 0.373 5.035 4.460 0.054 -0.170 0.323 42 C C -0.282 174.781 174.990 0.121 0.000 1.262 42 C CA -0.834 58.249 59.018 0.109 0.000 1.581 42 C CB 2.065 29.830 27.740 0.042 0.000 2.221 42 C HN -0.454 7.768 8.230 0.137 0.091 0.497 43 C N 7.251 126.492 119.300 -0.098 0.000 2.416 43 C HA 0.265 4.755 4.460 0.051 0.000 0.355 43 C C -0.711 174.258 174.990 -0.035 0.000 1.211 43 C CA -3.049 55.896 59.018 -0.122 0.000 1.699 43 C CB -0.078 27.359 27.740 -0.506 0.000 2.310 43 C HN 1.009 8.990 8.230 -0.249 0.099 0.539 44 P HA -0.210 4.193 4.420 -0.029 0.000 0.216 44 P C 0.814 178.055 177.300 -0.098 0.000 1.150 44 P CA 2.087 65.168 63.100 -0.032 0.000 0.843 44 P CB 0.024 31.712 31.700 -0.020 0.000 0.787 45 I N -2.459 118.027 120.570 -0.140 0.000 2.454 45 I HA -0.310 3.688 4.170 -0.287 0.000 0.254 45 I C 1.099 177.166 176.117 -0.083 0.000 1.156 45 I CA 2.153 63.333 61.300 -0.201 0.000 1.433 45 I CB -0.105 37.741 38.000 -0.255 0.000 1.082 45 I HN 0.142 8.285 8.210 -0.082 0.018 0.432 46 C N -2.619 116.655 119.300 -0.043 0.000 3.228 46 C HA 0.251 4.702 4.460 -0.015 0.000 0.290 46 C C 0.033 175.007 174.990 -0.026 0.000 1.301 46 C CA -0.520 58.488 59.018 -0.017 0.000 1.703 46 C CB 0.606 28.357 27.740 0.020 0.000 2.141 46 C HN 0.098 8.139 8.230 -0.046 0.161 0.656 47 C N -1.117 118.162 119.300 -0.034 0.000 4.185 47 C HA -0.426 4.019 4.460 -0.025 0.000 0.297 47 C C -0.844 174.132 174.990 -0.023 0.000 1.463 47 C CA 0.853 59.855 59.018 -0.026 0.000 2.032 47 C CB -2.730 24.998 27.740 -0.020 0.000 1.282 47 C HN 0.013 8.037 8.230 -0.043 0.179 0.770 48 S N -0.020 115.658 115.700 -0.036 0.000 2.599 48 S HA 0.237 4.694 4.470 -0.023 0.000 0.287 48 S C -1.956 172.602 174.600 -0.070 0.000 1.105 48 S CA -1.721 56.456 58.200 -0.037 0.000 0.899 48 S CB 2.448 65.628 63.200 -0.033 0.000 1.100 48 S HN -0.676 7.585 8.310 -0.048 0.020 0.482 49 E N 2.072 122.249 120.200 -0.038 0.000 2.351 49 E HA 0.653 5.190 4.350 0.029 -0.169 0.255 49 E C -0.822 175.747 176.600 -0.052 0.000 1.188 49 E CA -1.226 55.173 56.400 -0.002 0.000 0.940 49 E CB 1.434 31.164 29.700 0.050 0.000 1.094 49 E HN 0.016 8.364 8.360 -0.020 0.000 0.474 50 Y N -1.030 119.315 120.300 0.074 0.000 2.341 50 Y HA 0.055 4.742 4.550 0.229 0.000 0.340 50 Y C -0.718 175.229 175.900 0.079 0.000 0.997 50 Y CA 0.368 58.536 58.100 0.115 0.000 1.149 50 Y CB 0.554 39.047 38.460 0.056 0.000 1.171 50 Y HN -0.237 8.243 8.280 0.334 0.000 0.494 51 V N -2.428 117.598 119.914 0.186 0.000 3.130 51 V HA 0.403 4.597 4.120 0.123 0.000 0.310 51 V C -1.130 175.025 176.094 0.101 0.000 1.158 51 V CA -3.140 59.230 62.300 0.115 0.000 1.029 51 V CB 3.402 35.260 31.823 0.058 0.000 1.057 51 V HN 0.176 8.468 8.190 0.170 0.000 0.436 52 K N 1.639 122.084 120.400 0.075 0.000 2.472 52 K HA -0.090 4.525 4.320 0.078 -0.248 0.280 52 K C 0.693 177.316 176.600 0.037 0.000 1.028 52 K CA 1.448 57.772 56.287 0.061 0.000 1.045 52 K CB -0.228 32.300 32.500 0.048 0.000 0.902 52 K HN 0.233 8.523 8.250 0.068 0.000 0.478 53 G N 6.450 115.270 108.800 0.034 0.000 2.380 53 G HA2 -0.339 3.628 3.960 0.012 0.000 0.197 53 G HA3 -0.339 3.621 3.960 0.001 0.000 0.197 53 G C -0.837 174.060 174.900 -0.006 0.000 1.001 53 G CA -0.411 44.696 45.100 0.010 0.000 0.668 53 G HN 0.353 8.671 8.290 0.048 0.000 0.483 54 D N 2.211 122.609 120.400 -0.003 0.000 2.348 54 D HA 0.244 4.825 4.640 -0.099 0.000 0.249 54 D C -1.491 174.831 176.300 0.037 0.000 1.110 54 D CA -0.203 53.765 54.000 -0.053 0.000 0.967 54 D CB 2.552 43.250 40.800 -0.170 0.000 1.139 54 D HN -0.608 7.720 8.370 0.028 0.059 0.466 55 V N 0.689 120.625 119.914 0.036 0.000 2.357 55 V HA 0.163 4.337 4.120 0.091 0.000 0.284 55 V C -1.126 175.096 176.094 0.215 0.000 1.018 55 V CA -0.224 62.135 62.300 0.098 0.000 0.841 55 V CB 1.057 32.914 31.823 0.057 0.000 0.991 55 V HN 0.226 8.386 8.190 -0.051 0.000 0.437 56 A N 7.929 130.884 122.820 0.225 0.000 2.269 56 A HA 0.936 5.599 4.320 0.358 -0.128 0.327 56 A C -1.538 176.148 177.584 0.170 0.000 1.112 56 A CA -2.126 50.068 52.037 0.261 0.000 0.865 56 A CB 3.465 22.595 19.000 0.217 0.000 1.227 56 A HN 1.227 9.374 8.150 0.156 0.097 0.498 57 T N -0.869 113.793 114.554 0.180 0.000 2.792 57 T HA 0.621 5.205 4.350 0.102 -0.173 0.303 57 T C -2.059 172.692 174.700 0.086 0.000 1.310 57 T CA -1.143 61.028 62.100 0.117 0.000 1.007 57 T CB 2.870 71.784 68.868 0.076 0.000 1.335 57 T HN 0.747 9.024 8.240 0.220 0.095 0.504 58 E N 4.615 124.786 120.200 -0.047 0.000 2.185 58 E HA 0.309 4.520 4.350 -0.454 -0.133 0.261 58 E C -0.900 175.561 176.600 -0.233 0.000 0.879 58 E CA -2.055 54.157 56.400 -0.313 0.000 0.756 58 E CB 2.308 31.716 29.700 -0.487 0.000 1.152 58 E HN 0.037 8.381 8.360 -0.026 0.000 0.416 59 L N 6.414 127.518 121.223 -0.197 0.000 2.426 59 L HA 0.209 4.446 4.340 -0.173 0.000 0.271 59 L C -0.231 176.569 176.870 -0.118 0.000 1.169 59 L CA -1.305 53.457 54.840 -0.130 0.000 0.836 59 L CB -0.177 41.867 42.059 -0.025 0.000 1.112 59 L HN 0.542 8.667 8.230 -0.174 0.000 0.465 60 P HA -0.210 4.153 4.420 -0.097 0.000 0.220 60 P C -0.789 176.523 177.300 0.020 0.000 1.144 60 P CA 1.721 64.823 63.100 0.002 0.000 0.800 60 P CB -0.038 31.740 31.700 0.130 0.000 0.772 61 C N -6.220 113.116 119.300 0.060 0.000 2.524 61 C HA 0.115 4.647 4.460 0.120 0.000 0.301 61 C C 0.030 175.015 174.990 -0.009 0.000 1.296 61 C CA -1.441 57.624 59.018 0.079 0.000 1.683 61 C CB -2.369 25.444 27.740 0.122 0.000 1.764 61 C HN -0.416 7.813 8.230 0.084 0.051 0.597 62 H N -0.580 118.353 119.070 -0.229 0.000 2.794 62 H HA -0.462 3.865 4.556 -0.423 -0.025 0.334 62 H C -1.906 173.110 175.328 -0.521 0.000 1.154 62 H CA 1.370 57.195 56.048 -0.371 0.000 1.129 62 H CB -3.364 26.235 29.762 -0.273 0.000 1.600 62 H HN 0.126 8.080 8.280 -0.202 0.204 0.410 63 H N -1.634 117.236 119.070 -0.333 0.000 3.017 63 H HA 0.247 4.634 4.556 -0.281 0.000 0.340 63 H C -1.998 173.006 175.328 -0.539 0.000 1.014 63 H CA -1.607 54.241 56.048 -0.335 0.000 1.341 63 H CB 4.115 33.820 29.762 -0.094 0.000 1.739 63 H HN -0.870 7.209 8.280 -0.335 0.000 0.506 64 Y N 2.718 122.811 120.300 -0.345 0.000 2.310 64 Y HA 0.739 5.389 4.550 -0.187 -0.212 0.326 64 Y C -0.476 174.986 175.900 -0.729 0.000 1.151 64 Y CA -0.565 57.306 58.100 -0.380 0.000 1.195 64 Y CB 1.720 39.982 38.460 -0.331 0.000 1.210 64 Y HN 0.450 8.665 8.280 -0.108 0.000 0.483 65 F N -2.598 117.416 119.950 0.107 0.000 2.754 65 F HA 0.515 5.081 4.527 0.065 0.000 0.320 65 F C -0.674 175.178 175.800 0.088 0.000 1.156 65 F CA -1.644 56.383 58.000 0.045 0.000 0.950 65 F CB 4.661 43.636 39.000 -0.043 0.000 1.388 65 F HN 0.535 8.938 8.300 0.173 0.000 0.485 66 H N 0.488 119.758 119.070 0.334 0.000 2.722 66 H HA 0.258 5.076 4.556 0.202 -0.141 0.328 66 H C 0.959 176.365 175.328 0.130 0.000 1.067 66 H CA 0.628 56.784 56.048 0.180 0.000 1.447 66 H CB 0.608 30.406 29.762 0.061 0.000 1.469 66 H HN 0.612 8.976 8.280 0.139 0.000 0.544 67 K N 4.839 125.375 120.400 0.228 0.000 2.009 67 K HA -0.331 4.056 4.320 0.112 0.000 0.210 67 K C 0.185 176.845 176.600 0.099 0.000 1.049 67 K CA 5.983 62.347 56.287 0.129 0.000 0.929 67 K CB -1.772 30.785 32.500 0.095 0.000 0.714 67 K HN 0.381 8.660 8.250 0.240 0.114 0.440 68 P HA -0.220 4.225 4.420 0.042 0.000 0.216 68 P C 1.561 178.899 177.300 0.063 0.000 1.157 68 P CA 2.595 65.726 63.100 0.053 0.000 0.880 68 P CB -0.811 30.899 31.700 0.016 0.000 0.791 69 C N -6.579 112.775 119.300 0.089 0.000 2.485 69 C HA 0.165 4.665 4.460 0.067 0.000 0.278 69 C C 2.099 177.128 174.990 0.065 0.000 1.356 69 C CA 0.982 60.045 59.018 0.076 0.000 1.747 69 C CB -1.299 26.491 27.740 0.083 0.000 2.001 69 C HN -0.342 7.967 8.230 0.131 0.000 0.501 70 V N 2.602 122.544 119.914 0.047 0.000 2.548 70 V HA -0.444 3.643 4.120 -0.055 0.000 0.249 70 V C 0.991 177.111 176.094 0.043 0.000 1.055 70 V CA 3.870 66.163 62.300 -0.012 0.000 1.065 70 V CB 0.196 31.986 31.823 -0.056 0.000 0.681 70 V HN 0.321 8.564 8.190 0.088 0.000 0.462 71 S N 0.188 115.918 115.700 0.048 0.000 2.399 71 S HA -0.336 4.160 4.470 0.043 0.000 0.231 71 S C 1.842 176.478 174.600 0.060 0.000 1.022 71 S CA 4.491 62.721 58.200 0.051 0.000 0.983 71 S CB -0.348 62.882 63.200 0.049 0.000 0.803 71 S HN 0.068 8.393 8.310 0.054 0.018 0.480 72 I N 0.280 120.894 120.570 0.074 0.000 2.333 72 I HA -0.292 3.901 4.170 0.039 0.000 0.246 72 I C 0.638 176.804 176.117 0.081 0.000 1.106 72 I CA 2.567 63.907 61.300 0.068 0.000 1.411 72 I CB -0.252 37.792 38.000 0.073 0.000 1.082 72 I HN -0.936 7.305 8.210 0.079 0.016 0.420 73 W N 0.239 121.493 121.300 -0.076 0.000 2.358 73 W HA -0.357 4.253 4.660 -0.083 0.000 0.303 73 W C 1.193 177.661 176.519 -0.084 0.000 1.208 73 W CA 3.345 60.628 57.345 -0.103 0.000 1.274 73 W CB 1.112 30.463 29.460 -0.181 0.000 1.138 73 W HN -0.487 7.771 8.180 0.243 0.068 0.515 74 L N -4.657 116.602 121.223 0.060 0.000 2.275 74 L HA -0.403 3.934 4.340 -0.005 0.000 0.215 74 L C 1.901 178.760 176.870 -0.018 0.000 1.119 74 L CA 2.938 57.795 54.840 0.027 0.000 0.790 74 L CB -0.673 41.449 42.059 0.105 0.000 0.919 74 L HN 0.446 8.650 8.230 0.138 0.109 0.443 75 Q N -3.825 115.955 119.800 -0.034 0.000 2.360 75 Q HA -0.097 4.345 4.340 -0.023 -0.116 0.202 75 Q C 0.524 176.457 176.000 -0.112 0.000 0.915 75 Q CA 1.513 57.291 55.803 -0.043 0.000 0.943 75 Q CB 0.079 28.812 28.738 -0.009 0.000 1.064 75 Q HN -0.363 7.766 8.270 -0.014 0.132 0.511 76 K N -1.483 118.787 120.400 -0.216 0.000 2.344 76 K HA 0.072 4.274 4.320 -0.196 0.000 0.200 76 K C 0.730 177.079 176.600 -0.420 0.000 1.132 76 K CA 1.465 57.578 56.287 -0.289 0.000 0.935 76 K CB 1.643 33.961 32.500 -0.304 0.000 1.089 76 K HN -0.257 7.628 8.250 -0.256 0.212 0.496 77 S N -2.559 112.754 115.700 -0.644 0.000 2.593 77 S HA 0.277 4.476 4.470 -0.452 0.000 0.235 77 S C 0.080 174.463 174.600 -0.363 0.000 1.059 77 S CA 0.245 58.067 58.200 -0.630 0.000 0.953 77 S CB 2.853 65.374 63.200 -1.132 0.000 0.897 77 S HN 0.308 8.063 8.310 -0.741 0.110 0.507 78 G N 3.601 112.235 108.800 -0.276 0.000 2.258 78 G HA2 -0.469 3.648 3.960 0.033 0.000 0.274 78 G HA3 -0.469 3.622 3.960 -0.047 -0.159 0.274 78 G C -2.036 172.882 174.900 0.029 0.000 1.021 78 G CA 1.338 46.405 45.100 -0.054 0.000 0.798 78 G HN -0.332 7.663 8.290 -0.361 0.079 0.507 79 T N -4.306 110.269 114.554 0.036 0.000 2.909 79 T HA 0.489 5.087 4.350 0.146 -0.160 0.299 79 T C -1.558 173.305 174.700 0.272 0.000 1.073 79 T CA -2.288 59.897 62.100 0.141 0.000 0.999 79 T CB 2.915 71.824 68.868 0.069 0.000 1.098 79 T HN -0.880 7.289 8.240 -0.070 0.029 0.477 80 C N 4.680 124.102 119.300 0.204 0.000 2.540 80 C HA 0.365 4.865 4.460 0.067 0.000 0.377 80 C C -0.520 174.538 174.990 0.112 0.000 1.274 80 C CA -2.101 57.010 59.018 0.156 0.000 1.718 80 C CB -0.674 27.206 27.740 0.233 0.000 2.391 80 C HN 0.748 9.094 8.230 0.194 0.000 0.565 81 P HA -0.180 4.286 4.420 0.077 0.000 0.217 81 P C -0.506 176.788 177.300 -0.009 0.000 1.148 81 P CA 2.243 65.307 63.100 -0.060 0.000 0.828 81 P CB 0.078 31.530 31.700 -0.414 0.000 0.783 82 V N -6.419 113.481 119.914 -0.022 0.000 2.788 82 V HA -0.187 3.897 4.120 -0.059 0.000 0.251 82 V C 0.425 176.509 176.094 -0.017 0.000 1.068 82 V CA 1.482 63.718 62.300 -0.107 0.000 1.090 82 V CB 0.424 31.982 31.823 -0.442 0.000 0.710 82 V HN -0.085 8.082 8.190 0.026 0.038 0.467 83 C N -7.120 112.217 119.300 0.063 0.000 3.757 83 C HA 0.310 4.847 4.460 0.129 0.000 0.358 83 C C 0.377 175.447 174.990 0.133 0.000 1.484 83 C CA -1.699 57.407 59.018 0.146 0.000 1.862 83 C CB 1.726 29.625 27.740 0.265 0.000 2.654 83 C HN -0.481 7.686 8.230 0.066 0.103 0.699 84 R N -1.697 118.877 120.500 0.123 0.000 3.878 84 R HA -0.409 4.034 4.340 0.105 -0.039 0.330 84 R C -1.007 175.368 176.300 0.124 0.000 1.186 84 R CA 0.911 57.076 56.100 0.109 0.000 0.885 84 R CB -3.120 27.233 30.300 0.089 0.000 1.377 84 R HN 0.673 8.911 8.270 0.118 0.103 0.523 85 C N -0.232 119.159 119.300 0.151 0.000 2.466 85 C HA -0.014 4.533 4.460 0.145 0.000 0.379 85 C C -0.257 174.829 174.990 0.160 0.000 1.251 85 C CA -1.371 57.740 59.018 0.155 0.000 2.263 85 C CB 1.689 29.528 27.740 0.166 0.000 2.511 85 C HN -0.511 7.766 8.230 0.168 0.054 0.573 86 M N 6.396 126.080 119.600 0.141 0.000 2.241 86 M HA 0.316 5.044 4.480 0.123 -0.175 0.335 86 M C -1.720 174.701 176.300 0.201 0.000 1.122 86 M CA 1.112 56.491 55.300 0.132 0.000 1.164 86 M CB 1.706 34.355 32.600 0.082 0.000 1.459 86 M HN 0.232 8.600 8.290 0.130 0.000 0.461 87 F N 5.035 125.007 119.950 0.036 0.000 2.518 87 F HA 0.574 5.220 4.527 0.039 -0.095 0.323 87 F C -3.177 172.632 175.800 0.015 0.000 1.129 87 F CA -3.419 54.602 58.000 0.035 0.000 0.920 87 F CB 3.662 42.693 39.000 0.051 0.000 1.160 87 F HN 0.300 8.739 8.300 0.231 0.000 0.440 88 P HA 0.169 3.593 4.420 -1.660 0.000 0.269 88 P C -2.534 174.621 177.300 -0.242 0.000 1.215 88 P CA -1.341 61.275 63.100 -0.807 0.000 0.780 88 P CB -0.508 30.854 31.700 -0.563 0.000 0.898 89 P HA 0.183 4.850 4.420 0.091 -0.192 0.265 89 P C -1.792 175.506 177.300 -0.003 0.000 1.193 89 P CA -0.843 62.273 63.100 0.026 0.000 0.765 89 P CB -0.527 31.207 31.700 0.057 0.000 0.823 90 P HA 0.059 4.481 4.420 0.003 0.000 0.277 90 P C -1.205 176.103 177.300 0.014 0.000 1.276 90 P CA -0.524 62.587 63.100 0.018 0.000 0.788 90 P CB 1.332 33.055 31.700 0.039 0.000 1.114 91 L N 0.000 121.228 121.223 0.009 0.000 2.949 91 L HA 0.000 4.345 4.340 0.008 0.000 0.249 91 L CA 0.000 54.844 54.840 0.006 0.000 0.813 91 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 91 L HN 0.000 8.235 8.230 0.008 0.000 0.502