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 2ys9_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPLP IPPPPPDIQP LERYWAAHQQ LRETDIPQLS QASRLSTQQV DATA SEQUENCE LDWFDSRLPQ PAEVSGPSSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.958 3.960 -0.004 0.000 0.000 1 G C 0.000 174.898 174.900 -0.003 0.000 0.000 1 G CA 0.000 45.098 45.100 -0.004 0.000 0.000 2 S N 1.262 116.960 115.700 -0.003 0.000 2.587 2 S HA 0.724 5.193 4.470 -0.003 0.000 0.269 2 S C -1.488 173.110 174.600 -0.003 0.000 1.154 2 S CA -0.815 57.384 58.200 -0.003 0.000 0.824 2 S CB 2.374 65.573 63.200 -0.002 0.000 1.118 2 S HN 0.315 8.623 8.310 -0.003 0.000 0.462 3 S N -0.098 115.601 115.700 -0.002 0.000 2.697 3 S HA 0.822 5.290 4.470 -0.003 0.000 0.289 3 S C -1.136 173.463 174.600 -0.002 0.000 1.149 3 S CA 0.319 58.518 58.200 -0.002 0.000 0.850 3 S CB 1.929 65.127 63.200 -0.003 0.000 1.151 3 S HN 0.941 9.250 8.310 -0.002 0.000 0.491 4 G N 0.883 109.681 108.800 -0.002 0.000 2.785 4 G HA2 0.088 4.047 3.960 -0.002 0.000 0.686 4 G HA3 0.088 4.047 3.960 -0.002 0.000 0.686 4 G C -1.982 172.917 174.900 -0.001 0.000 1.155 4 G CA -0.689 44.410 45.100 -0.002 0.000 0.760 4 G HN 0.590 8.878 8.290 -0.002 0.000 0.624 5 S N 0.804 116.503 115.700 -0.001 0.000 2.578 5 S HA 0.089 4.558 4.470 -0.001 0.000 0.285 5 S C -2.057 172.542 174.600 -0.001 0.000 1.126 5 S CA 0.476 58.675 58.200 -0.001 0.000 0.878 5 S CB 1.000 64.200 63.200 -0.001 0.000 1.091 5 S HN 0.017 8.326 8.310 -0.001 0.000 0.450 6 S N 5.719 121.419 115.700 -0.001 0.000 2.550 6 S HA 0.302 4.772 4.470 -0.001 0.000 0.270 6 S C 0.444 175.044 174.600 -0.000 0.000 1.145 6 S CA -0.164 58.036 58.200 -0.001 0.000 0.852 6 S CB 1.055 64.254 63.200 -0.001 0.000 1.119 6 S HN 0.498 8.807 8.310 -0.001 0.000 0.465 7 G N 2.521 111.321 108.800 -0.000 0.000 2.713 7 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.368 7 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.368 7 G C -1.859 173.041 174.900 -0.000 0.000 1.095 7 G CA 0.739 45.839 45.100 -0.000 0.000 0.935 7 G HN 0.175 8.465 8.290 -0.000 0.000 0.696 8 P HA -0.027 4.393 4.420 0.000 0.000 0.269 8 P C -1.224 176.076 177.300 -0.000 0.000 1.263 8 P CA -0.198 62.902 63.100 -0.000 0.000 0.813 8 P CB -0.207 31.493 31.700 -0.000 0.000 0.868 9 L N 7.057 128.280 121.223 0.000 0.000 2.426 9 L HA 0.158 4.498 4.340 -0.000 0.000 0.271 9 L C -0.186 176.684 176.870 0.000 0.000 1.169 9 L CA -1.211 53.629 54.840 -0.000 0.000 0.836 9 L CB -0.713 41.346 42.059 0.000 0.000 1.112 9 L HN -0.158 8.073 8.230 0.000 0.000 0.465 10 P HA 0.134 4.554 4.420 -0.000 0.000 0.273 10 P C -0.931 176.370 177.300 0.000 0.000 1.250 10 P CA -0.788 62.312 63.100 -0.000 0.000 0.793 10 P CB 0.521 32.220 31.700 -0.000 0.000 1.011 11 I N -4.040 116.530 120.570 0.000 0.000 3.058 11 I HA -0.103 4.068 4.170 0.001 0.000 0.299 11 I C -1.231 174.887 176.117 0.001 0.000 1.238 11 I CA -0.826 60.474 61.300 0.001 0.000 1.423 11 I CB -0.840 37.160 38.000 0.001 0.000 1.330 11 I HN -0.163 8.047 8.210 0.000 0.000 0.589 12 P HA 0.178 4.598 4.420 0.001 0.000 0.271 12 P C -2.049 175.251 177.300 0.001 0.000 1.218 12 P CA -1.286 61.815 63.100 0.001 0.000 0.780 12 P CB -0.471 31.230 31.700 0.002 0.000 0.901 13 P HA 0.183 4.603 4.420 -0.000 0.000 0.272 13 P C -1.516 175.785 177.300 0.001 0.000 1.223 13 P CA -1.354 61.746 63.100 0.000 0.000 0.784 13 P CB -0.617 31.082 31.700 -0.000 0.000 0.923 14 P HA 0.178 4.600 4.420 0.003 0.000 0.273 14 P C -1.662 175.639 177.300 0.002 0.000 1.250 14 P CA -1.318 61.783 63.100 0.002 0.000 0.793 14 P CB -0.681 31.020 31.700 0.001 0.000 1.011 15 P HA 0.229 4.654 4.420 0.008 0.000 0.271 15 P C -1.926 175.376 177.300 0.003 0.000 1.218 15 P CA -1.048 62.056 63.100 0.007 0.000 0.780 15 P CB -0.862 30.845 31.700 0.010 0.000 0.901 16 P HA 0.017 4.430 4.420 -0.012 0.000 0.273 16 P C -2.020 175.273 177.300 -0.011 0.000 1.250 16 P CA -0.473 62.623 63.100 -0.007 0.000 0.793 16 P CB 1.075 32.772 31.700 -0.005 0.000 1.011 17 D N -0.258 120.123 120.400 -0.030 0.000 2.381 17 D HA 0.200 4.829 4.640 -0.019 0.000 0.235 17 D C 0.191 176.442 176.300 -0.082 0.000 1.068 17 D CA -1.376 52.601 54.000 -0.038 0.000 0.832 17 D CB 1.353 42.132 40.800 -0.035 0.000 1.101 17 D HN -0.304 8.043 8.370 -0.038 0.000 0.515 18 I N 4.626 125.154 120.570 -0.070 0.000 3.603 18 I HA -0.060 3.921 4.170 -0.315 0.000 0.297 18 I C 1.199 177.211 176.117 -0.175 0.000 1.269 18 I CA -1.170 60.032 61.300 -0.162 0.000 1.361 18 I CB -0.714 37.303 38.000 0.029 0.000 1.063 18 I HN 0.509 8.707 8.210 -0.020 0.000 0.448 19 Q N 1.589 121.348 119.800 -0.069 0.000 2.077 19 Q HA -0.282 4.062 4.340 0.006 0.000 0.206 19 Q C -0.873 175.095 176.000 -0.053 0.000 0.989 19 Q CA 5.870 61.656 55.803 -0.029 0.000 0.853 19 Q CB -2.385 26.352 28.738 -0.002 0.000 0.907 19 Q HN -0.484 7.879 8.270 -0.044 -0.119 0.418 20 P HA -0.240 4.176 4.420 -0.007 0.000 0.216 20 P C 1.475 178.738 177.300 -0.062 0.000 1.157 20 P CA 3.342 66.404 63.100 -0.063 0.000 0.880 20 P CB -0.504 31.136 31.700 -0.100 0.000 0.791 21 L N -4.180 116.876 121.223 -0.278 0.000 2.179 21 L HA -0.249 4.087 4.340 -0.007 0.000 0.208 21 L C 2.348 179.037 176.870 -0.302 0.000 1.096 21 L CA 2.754 57.341 54.840 -0.421 0.000 0.779 21 L CB -0.686 40.623 42.059 -1.250 0.000 0.922 21 L HN -0.413 7.584 8.230 -0.388 0.000 0.443 22 E N 0.331 120.383 120.200 -0.245 0.000 2.058 22 E HA -0.432 4.150 4.350 0.387 0.000 0.194 22 E C 2.754 179.488 176.600 0.225 0.000 0.997 22 E CA 3.802 60.287 56.400 0.143 0.000 0.801 22 E CB -0.432 29.359 29.700 0.152 0.000 0.746 22 E HN 0.222 8.306 8.360 -0.332 0.077 0.450 23 R N -1.717 118.878 120.500 0.158 0.000 2.062 23 R HA -0.260 4.164 4.340 0.140 0.000 0.231 23 R C 2.253 178.696 176.300 0.239 0.000 1.136 23 R CA 3.313 59.514 56.100 0.167 0.000 0.948 23 R CB 0.145 30.522 30.300 0.128 0.000 0.845 23 R HN 0.220 8.548 8.270 0.097 0.000 0.430 24 Y N 1.449 121.861 120.300 0.187 0.000 2.151 24 Y HA -0.388 4.347 4.550 0.308 0.000 0.284 24 Y C 1.375 177.522 175.900 0.410 0.000 1.166 24 Y CA 3.400 61.678 58.100 0.296 0.000 1.163 24 Y CB -0.148 38.484 38.460 0.287 0.000 0.974 24 Y HN -0.588 7.905 8.280 0.354 0.000 0.511 25 W N -0.506 120.953 121.300 0.265 0.000 2.329 25 W HA -0.583 4.294 4.660 0.362 0.000 0.324 25 W C 1.306 177.884 176.519 0.099 0.000 1.222 25 W CA 2.823 60.295 57.345 0.211 0.000 1.270 25 W CB 0.297 29.849 29.460 0.154 0.000 1.167 25 W HN 0.257 8.666 8.180 0.578 0.118 0.467 26 A N -3.462 119.362 122.820 0.007 0.000 2.067 26 A HA -0.304 3.890 4.320 -0.374 -0.099 0.219 26 A C 1.315 178.791 177.584 -0.179 0.000 1.158 26 A CA 1.813 53.750 52.037 -0.166 0.000 0.661 26 A CB -0.392 18.606 19.000 -0.003 0.000 0.801 26 A HN -0.629 7.684 8.150 0.273 0.000 0.452 27 A N -1.173 121.577 122.820 -0.117 0.000 1.840 27 A HA -0.239 3.959 4.320 -0.203 0.000 0.214 27 A C 1.419 178.745 177.584 -0.430 0.000 1.198 27 A CA 2.184 54.093 52.037 -0.212 0.000 0.608 27 A CB 0.361 19.322 19.000 -0.067 0.000 0.839 27 A HN 0.215 8.127 8.150 -0.010 0.231 0.443 28 H N -4.131 114.722 119.070 -0.362 0.000 2.594 28 H HA 0.109 4.513 4.556 -0.253 0.000 0.274 28 H C -0.117 174.998 175.328 -0.354 0.000 0.982 28 H CA 0.094 55.931 56.048 -0.352 0.000 1.228 28 H CB 1.788 31.275 29.762 -0.458 0.000 1.447 28 H HN 0.143 8.301 8.280 -0.204 0.000 0.485 29 Q N -3.332 116.287 119.800 -0.302 0.000 2.493 29 Q HA -0.320 3.389 4.340 -1.140 -0.053 0.278 29 Q C -1.837 174.064 176.000 -0.165 0.000 1.198 29 Q CA 1.105 56.508 55.803 -0.667 0.000 0.880 29 Q CB -1.611 26.621 28.738 -0.843 0.000 1.260 29 Q HN -0.327 7.747 8.270 -0.237 0.054 0.470 30 Q N -3.281 116.609 119.800 0.149 0.000 2.275 30 Q HA 0.103 4.617 4.340 0.290 0.000 0.258 30 Q C -1.879 174.279 176.000 0.263 0.000 0.960 30 Q CA -1.062 54.872 55.803 0.219 0.000 0.801 30 Q CB 2.747 31.537 28.738 0.087 0.000 1.302 30 Q HN -0.133 8.202 8.270 0.108 0.000 0.433 31 L N 3.172 124.506 121.223 0.186 0.000 2.305 31 L HA 0.082 4.281 4.340 -0.235 0.000 0.281 31 L C -0.844 175.986 176.870 -0.067 0.000 1.085 31 L CA -0.289 54.462 54.840 -0.148 0.000 0.813 31 L CB 0.824 42.636 42.059 -0.413 0.000 1.157 31 L HN 0.159 8.556 8.230 0.279 0.000 0.436 32 R N 3.969 124.412 120.500 -0.094 0.000 2.686 32 R HA 0.298 4.617 4.340 -0.036 0.000 0.286 32 R C -0.058 176.185 176.300 -0.095 0.000 0.969 32 R CA -1.195 54.869 56.100 -0.059 0.000 0.898 32 R CB 2.239 32.526 30.300 -0.020 0.000 1.183 32 R HN 0.259 8.442 8.270 -0.146 0.000 0.456 33 E N 3.198 123.360 120.200 -0.064 0.000 2.219 33 E HA -0.326 3.982 4.350 -0.071 0.000 0.198 33 E C 0.159 176.716 176.600 -0.070 0.000 0.998 33 E CA 2.872 59.235 56.400 -0.062 0.000 0.818 33 E CB -0.510 29.168 29.700 -0.038 0.000 0.741 33 E HN 0.713 9.047 8.360 -0.043 0.000 0.477 34 T N -6.695 107.818 114.554 -0.068 0.000 2.978 34 T HA -0.113 4.201 4.350 -0.060 0.000 0.262 34 T C 1.026 175.662 174.700 -0.106 0.000 1.063 34 T CA 2.677 64.735 62.100 -0.070 0.000 1.140 34 T CB -0.166 68.671 68.868 -0.050 0.000 0.886 34 T HN -0.271 7.891 8.240 -0.059 0.042 0.470 35 D N 2.179 122.491 120.400 -0.147 0.000 2.349 35 D HA 0.070 4.571 4.640 -0.232 0.000 0.215 35 D C 1.908 178.041 176.300 -0.277 0.000 1.016 35 D CA 2.695 56.544 54.000 -0.252 0.000 0.870 35 D CB 0.014 40.602 40.800 -0.355 0.000 0.917 35 D HN -0.490 7.697 8.370 -0.125 0.108 0.524 36 I N 1.328 121.774 120.570 -0.206 0.000 2.113 36 I HA -0.257 3.778 4.170 -0.225 0.000 0.238 36 I C -1.380 174.662 176.117 -0.126 0.000 1.070 36 I CA 5.916 67.111 61.300 -0.175 0.000 1.332 36 I CB -1.927 36.000 38.000 -0.123 0.000 1.044 36 I HN 0.219 8.164 8.210 -0.168 0.165 0.402 37 P HA -0.132 4.250 4.420 -0.062 0.000 0.219 37 P C 1.557 178.805 177.300 -0.086 0.000 1.150 37 P CA 2.660 65.715 63.100 -0.076 0.000 0.814 37 P CB -0.690 30.974 31.700 -0.060 0.000 0.787 38 Q N -0.818 118.915 119.800 -0.110 0.000 2.079 38 Q HA -0.157 4.306 4.340 -0.085 -0.174 0.200 38 Q C 2.539 178.460 176.000 -0.132 0.000 0.974 38 Q CA 2.402 58.137 55.803 -0.113 0.000 0.840 38 Q CB -0.511 28.150 28.738 -0.128 0.000 0.898 38 Q HN -0.569 7.609 8.270 -0.123 0.019 0.430 39 L N -1.243 119.873 121.223 -0.179 0.000 2.044 39 L HA -0.374 3.863 4.340 -0.173 0.000 0.205 39 L C 2.014 178.814 176.870 -0.117 0.000 1.075 39 L CA 3.051 57.785 54.840 -0.177 0.000 0.747 39 L CB -0.260 41.658 42.059 -0.235 0.000 0.903 39 L HN 0.078 8.077 8.230 -0.206 0.107 0.435 40 S N -1.301 114.342 115.700 -0.095 0.000 2.380 40 S HA -0.436 3.994 4.470 -0.067 0.000 0.229 40 S C 2.370 176.933 174.600 -0.062 0.000 1.043 40 S CA 3.609 61.769 58.200 -0.067 0.000 1.038 40 S CB -0.478 62.694 63.200 -0.047 0.000 0.872 40 S HN -0.085 8.163 8.310 -0.105 0.000 0.456 41 Q N -0.282 119.481 119.800 -0.062 0.000 2.170 41 Q HA -0.304 4.012 4.340 -0.041 0.000 0.203 41 Q C 2.217 178.187 176.000 -0.050 0.000 0.976 41 Q CA 2.790 58.563 55.803 -0.050 0.000 0.858 41 Q CB -0.101 28.608 28.738 -0.048 0.000 0.907 41 Q HN -0.510 7.707 8.270 -0.070 0.011 0.433 42 A N -0.565 122.217 122.820 -0.063 0.000 1.854 42 A HA -0.126 4.166 4.320 -0.046 0.000 0.214 42 A C 1.863 179.410 177.584 -0.063 0.000 1.192 42 A CA 2.561 54.562 52.037 -0.059 0.000 0.611 42 A CB -0.409 18.551 19.000 -0.067 0.000 0.832 42 A HN -0.349 7.622 8.150 -0.076 0.134 0.442 43 S N -2.512 113.137 115.700 -0.085 0.000 2.603 43 S HA -0.106 4.442 4.470 -0.088 -0.132 0.229 43 S C 0.302 174.864 174.600 -0.062 0.000 0.972 43 S CA 1.020 59.163 58.200 -0.095 0.000 0.935 43 S CB 0.350 63.456 63.200 -0.158 0.000 0.769 43 S HN -0.259 7.993 8.310 -0.096 0.000 0.536 44 R N -3.559 116.912 120.500 -0.048 0.000 3.333 44 R HA -0.379 3.943 4.340 -0.030 0.000 0.256 44 R C -1.448 174.837 176.300 -0.025 0.000 1.010 44 R CA 1.100 57.181 56.100 -0.032 0.000 0.680 44 R CB -2.719 27.567 30.300 -0.024 0.000 1.102 44 R HN -0.357 7.664 8.270 -0.052 0.218 0.440 45 L N -3.864 117.341 121.223 -0.029 0.000 2.235 45 L HA 0.356 4.693 4.340 -0.005 0.000 0.260 45 L C -0.557 176.308 176.870 -0.008 0.000 1.025 45 L CA -2.453 52.379 54.840 -0.014 0.000 0.836 45 L CB 4.131 46.182 42.059 -0.013 0.000 1.395 45 L HN -0.173 8.034 8.230 -0.039 0.000 0.443 46 S N 0.362 116.065 115.700 0.005 0.000 2.585 46 S HA 0.136 4.605 4.470 -0.002 0.000 0.277 46 S C 0.985 175.591 174.600 0.009 0.000 1.241 46 S CA -0.853 57.350 58.200 0.005 0.000 1.041 46 S CB 0.941 64.147 63.200 0.011 0.000 0.987 46 S HN 0.029 8.347 8.310 0.014 0.000 0.512 47 T N 5.467 120.021 114.554 0.000 0.000 2.751 47 T HA -0.480 3.864 4.350 -0.010 0.000 0.268 47 T C 1.897 176.607 174.700 0.017 0.000 1.045 47 T CA 4.648 66.747 62.100 -0.001 0.000 1.142 47 T CB -0.166 68.697 68.868 -0.009 0.000 0.851 47 T HN 0.528 8.765 8.240 -0.004 0.000 0.474 48 Q N -0.272 119.542 119.800 0.023 0.000 2.123 48 Q HA -0.153 4.207 4.340 0.034 0.000 0.199 48 Q C 2.223 178.260 176.000 0.062 0.000 0.966 48 Q CA 2.855 58.679 55.803 0.036 0.000 0.845 48 Q CB -0.620 28.134 28.738 0.027 0.000 0.907 48 Q HN 0.307 8.561 8.270 0.017 0.026 0.439 49 Q N -0.378 119.460 119.800 0.064 0.000 2.030 49 Q HA -0.308 4.092 4.340 0.100 0.000 0.204 49 Q C 2.699 178.798 176.000 0.165 0.000 0.986 49 Q CA 2.925 58.787 55.803 0.098 0.000 0.843 49 Q CB -0.471 28.311 28.738 0.073 0.000 0.904 49 Q HN 0.138 8.314 8.270 0.044 0.121 0.420 50 V N -0.398 119.599 119.914 0.137 0.000 2.343 50 V HA -0.447 3.837 4.120 0.273 0.000 0.247 50 V C 1.953 178.240 176.094 0.322 0.000 1.051 50 V CA 4.210 66.646 62.300 0.227 0.000 1.036 50 V CB -0.591 31.301 31.823 0.116 0.000 0.654 50 V HN -0.528 7.710 8.190 0.080 0.000 0.451 51 L N -0.676 120.648 121.223 0.169 0.000 2.042 51 L HA -0.483 3.929 4.340 0.121 0.000 0.210 51 L C 2.120 179.091 176.870 0.169 0.000 1.076 51 L CA 3.418 58.340 54.840 0.136 0.000 0.749 51 L CB -0.527 41.571 42.059 0.066 0.000 0.893 51 L HN -0.706 7.590 8.230 0.111 0.000 0.432 52 D N -1.412 119.078 120.400 0.150 0.000 2.183 52 D HA -0.223 4.455 4.640 0.063 0.000 0.203 52 D C 2.113 178.473 176.300 0.099 0.000 0.969 52 D CA 3.407 57.465 54.000 0.098 0.000 0.842 52 D CB 0.223 41.062 40.800 0.065 0.000 0.957 52 D HN -0.395 8.061 8.370 0.143 0.000 0.484 53 W N 1.385 122.685 121.300 -0.000 0.000 2.332 53 W HA -0.450 4.124 4.660 -0.142 0.000 0.321 53 W C 2.274 178.646 176.519 -0.245 0.000 1.219 53 W CA 4.549 61.826 57.345 -0.113 0.000 1.277 53 W CB 0.075 29.473 29.460 -0.103 0.000 1.161 53 W HN -0.046 8.265 8.180 0.366 0.089 0.476 54 F N -3.916 116.123 119.950 0.148 0.000 2.075 54 F HA -0.529 3.755 4.527 -0.404 0.000 0.297 54 F C 1.941 177.598 175.800 -0.237 0.000 1.113 54 F CA 4.342 62.258 58.000 -0.140 0.000 1.218 54 F CB -0.448 38.576 39.000 0.041 0.000 0.984 54 F HN -0.202 8.560 8.300 0.770 0.000 0.472 55 D N -1.820 118.648 120.400 0.114 0.000 2.149 55 D HA -0.391 4.291 4.640 0.071 0.000 0.194 55 D C 1.388 177.649 176.300 -0.065 0.000 1.001 55 D CA 3.227 57.249 54.000 0.037 0.000 0.849 55 D CB 0.034 40.863 40.800 0.048 0.000 0.939 55 D HN -0.456 8.043 8.370 0.215 0.000 0.449 56 S N -2.378 113.233 115.700 -0.149 0.000 2.402 56 S HA -0.159 4.227 4.470 -0.140 0.000 0.229 56 S C 1.376 175.799 174.600 -0.296 0.000 1.021 56 S CA 2.256 60.327 58.200 -0.215 0.000 0.974 56 S CB 0.115 63.148 63.200 -0.278 0.000 0.800 56 S HN -0.151 8.073 8.310 -0.132 0.007 0.484 57 R N -1.070 119.143 120.500 -0.479 0.000 2.075 57 R HA -0.182 3.869 4.340 -0.482 0.000 0.232 57 R C 1.176 177.362 176.300 -0.191 0.000 1.126 57 R CA 0.552 56.313 56.100 -0.565 0.000 0.963 57 R CB 0.201 29.731 30.300 -1.283 0.000 0.858 57 R HN -0.829 7.002 8.270 -0.530 0.120 0.435 58 L N 0.012 121.176 121.223 -0.099 0.000 2.535 58 L HA -0.167 4.415 4.340 0.403 0.000 0.301 58 L C -1.411 175.522 176.870 0.104 0.000 1.275 58 L CA -0.204 54.735 54.840 0.166 0.000 0.843 58 L CB -0.462 41.694 42.059 0.162 0.000 1.094 58 L HN -0.187 7.913 8.230 -0.217 0.000 0.532 59 P HA 0.069 4.528 4.420 0.066 0.000 0.269 59 P C -0.988 176.342 177.300 0.049 0.000 1.263 59 P CA -0.244 62.905 63.100 0.080 0.000 0.813 59 P CB -0.680 31.071 31.700 0.085 0.000 0.868 60 Q N 6.011 125.826 119.800 0.024 0.000 2.354 60 Q HA 0.260 4.610 4.340 0.018 0.000 0.244 60 Q C -1.305 174.703 176.000 0.014 0.000 0.969 60 Q CA -2.582 53.229 55.803 0.013 0.000 0.885 60 Q CB -0.295 28.439 28.738 -0.005 0.000 1.241 60 Q HN 0.036 8.316 8.270 0.016 0.000 0.461 61 P HA -0.022 4.406 4.420 0.014 0.000 0.269 61 P C -1.565 175.739 177.300 0.006 0.000 1.263 61 P CA 0.268 63.374 63.100 0.011 0.000 0.813 61 P CB -1.016 30.690 31.700 0.011 0.000 0.868 62 A N 4.809 127.633 122.820 0.006 0.000 2.544 62 A HA 0.043 4.364 4.320 0.002 0.000 0.291 62 A C -2.223 175.363 177.584 0.003 0.000 1.055 62 A CA -0.610 51.429 52.037 0.003 0.000 0.651 62 A CB 1.687 20.686 19.000 -0.001 0.000 1.296 62 A HN -0.002 8.154 8.150 0.009 0.000 0.431 63 E N 0.693 120.894 120.200 0.002 0.000 2.257 63 E HA 0.121 4.473 4.350 0.003 0.000 0.278 63 E C -0.993 175.607 176.600 0.002 0.000 1.049 63 E CA -0.006 56.395 56.400 0.002 0.000 0.876 63 E CB -0.104 29.596 29.700 0.001 0.000 1.035 63 E HN 0.019 8.379 8.360 0.000 0.000 0.419 64 V N 4.125 124.041 119.914 0.003 0.000 2.876 64 V HA 0.186 4.307 4.120 0.001 0.000 0.312 64 V C 0.559 176.655 176.094 0.003 0.000 1.085 64 V CA -0.476 61.826 62.300 0.003 0.000 0.945 64 V CB 2.879 34.706 31.823 0.006 0.000 1.017 64 V HN 0.174 8.367 8.190 0.004 0.000 0.428 65 S N 4.396 120.097 115.700 0.002 0.000 2.398 65 S HA -0.229 4.242 4.470 0.002 0.000 0.220 65 S C 0.524 175.126 174.600 0.003 0.000 1.038 65 S CA 1.551 59.752 58.200 0.002 0.000 1.080 65 S CB 0.137 63.338 63.200 0.001 0.000 1.039 65 S HN 0.209 8.520 8.310 0.002 0.000 0.419 66 G N 1.367 110.169 108.800 0.004 0.000 2.733 66 G HA2 -0.077 3.887 3.960 0.006 0.000 0.223 66 G HA3 -0.077 3.885 3.960 0.003 0.000 0.223 66 G C -2.992 171.911 174.900 0.005 0.000 3.546 66 G CA -0.719 44.384 45.100 0.005 0.000 0.654 66 G HN -0.268 8.025 8.290 0.004 0.000 0.432 67 P HA 0.215 4.638 4.420 0.006 0.000 0.271 67 P C -0.464 176.839 177.300 0.004 0.000 1.226 67 P CA -0.494 62.610 63.100 0.007 0.000 0.765 67 P CB 1.161 32.869 31.700 0.013 0.000 0.835 68 S N 3.777 119.478 115.700 0.001 0.000 2.455 68 S HA 0.024 4.493 4.470 -0.003 0.000 0.278 68 S C -0.237 174.359 174.600 -0.006 0.000 1.216 68 S CA 0.522 58.721 58.200 -0.003 0.000 1.055 68 S CB 0.202 63.400 63.200 -0.003 0.000 0.939 68 S HN 0.147 8.458 8.310 0.002 0.000 0.494 69 S N 5.184 120.878 115.700 -0.010 0.000 2.731 69 S HA 0.131 4.589 4.470 -0.019 0.000 0.244 69 S C -0.450 174.136 174.600 -0.022 0.000 1.084 69 S CA 0.250 58.439 58.200 -0.018 0.000 0.877 69 S CB 0.863 64.052 63.200 -0.019 0.000 0.798 69 S HN 0.648 8.954 8.310 -0.008 0.000 0.496 70 G N 0.000 108.789 108.800 -0.018 0.000 5.446 70 G HA2 0.000 nan 3.960 nan 0.000 0.244 70 G HA3 0.000 3.946 3.960 -0.024 0.000 0.244 70 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 70 G HN 0.000 8.282 8.290 -0.014 0.000 0.925