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 2dkr_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGVVE LPKTDEGLGF NIMGGKEQNS PIYISRVIPG GVADRHGGLK DATA SEQUENCE RGDQLLSVNG VSVEGEQHEK AVELLKAAQG SVKLVVRSGP SSG 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 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N -0.053 115.646 115.700 -0.003 0.000 2.380 2 S HA -0.198 4.270 4.470 -0.003 0.000 0.229 2 S C 0.864 175.462 174.600 -0.003 0.000 1.050 2 S CA 1.580 59.779 58.200 -0.003 0.000 1.100 2 S CB 0.436 63.634 63.200 -0.003 0.000 0.984 2 S HN -0.211 8.098 8.310 -0.003 0.000 0.434 3 S N 0.996 116.695 115.700 -0.002 0.000 2.481 3 S HA -0.062 4.407 4.470 -0.002 0.000 0.282 3 S C -0.339 174.260 174.600 -0.001 0.000 1.243 3 S CA 0.602 58.801 58.200 -0.002 0.000 1.078 3 S CB 0.025 63.224 63.200 -0.001 0.000 0.916 3 S HN -0.332 7.977 8.310 -0.002 0.000 0.495 4 G N 5.354 114.153 108.800 -0.002 0.000 2.260 4 G HA2 -0.080 3.880 3.960 -0.001 0.000 0.250 4 G HA3 -0.080 3.880 3.960 -0.001 0.000 0.250 4 G C -1.536 173.363 174.900 -0.002 0.000 1.340 4 G CA -0.611 44.488 45.100 -0.001 0.000 1.056 4 G HN -0.071 8.217 8.290 -0.002 0.000 0.471 5 S N 2.325 118.024 115.700 -0.002 0.000 2.462 5 S HA 0.271 4.739 4.470 -0.004 0.000 0.294 5 S C 0.727 175.325 174.600 -0.004 0.000 1.144 5 S CA -0.837 57.361 58.200 -0.003 0.000 1.088 5 S CB 0.977 64.175 63.200 -0.002 0.000 1.009 5 S HN 0.161 8.470 8.310 -0.000 0.000 0.484 6 S N 4.764 120.460 115.700 -0.007 0.000 2.380 6 S HA -0.277 4.189 4.470 -0.008 0.000 0.229 6 S C 0.449 175.043 174.600 -0.009 0.000 1.043 6 S CA 1.776 59.971 58.200 -0.009 0.000 1.038 6 S CB 0.411 63.604 63.200 -0.012 0.000 0.872 6 S HN 0.539 8.844 8.310 -0.008 0.000 0.456 7 G N -0.494 108.299 108.800 -0.011 0.000 2.681 7 G HA2 -0.076 3.883 3.960 -0.002 0.000 0.232 7 G HA3 -0.076 3.878 3.960 -0.010 0.000 0.232 7 G C -2.322 172.566 174.900 -0.020 0.000 3.566 7 G CA -0.636 44.458 45.100 -0.010 0.000 0.726 7 G HN -0.627 7.649 8.290 -0.012 0.006 0.465 8 V N 3.253 123.157 119.914 -0.017 0.000 2.470 8 V HA -0.070 4.025 4.120 -0.041 0.000 0.276 8 V C -1.190 174.883 176.094 -0.035 0.000 1.040 8 V CA -0.758 61.525 62.300 -0.028 0.000 1.008 8 V CB 1.142 32.954 31.823 -0.018 0.000 0.990 8 V HN -0.098 8.087 8.190 -0.008 0.000 0.477 9 V N 10.401 130.268 119.914 -0.078 0.000 2.320 9 V HA 0.079 4.130 4.120 -0.115 0.000 0.265 9 V C -1.563 174.448 176.094 -0.139 0.000 1.048 9 V CA -0.477 61.739 62.300 -0.140 0.000 0.865 9 V CB -0.509 31.186 31.823 -0.212 0.000 1.043 9 V HN 0.843 8.870 8.190 -0.085 0.112 0.474 10 E N 9.117 129.264 120.200 -0.088 0.000 2.046 10 E HA 0.353 4.875 4.350 -0.044 -0.198 0.279 10 E C -1.337 175.237 176.600 -0.044 0.000 0.989 10 E CA -1.126 55.250 56.400 -0.041 0.000 0.798 10 E CB 0.928 30.635 29.700 0.013 0.000 1.086 10 E HN 0.257 8.591 8.360 -0.044 0.000 0.399 11 L N 5.777 126.969 121.223 -0.051 0.000 2.331 11 L HA 0.536 4.888 4.340 0.020 0.000 0.275 11 L C -2.000 174.892 176.870 0.037 0.000 1.022 11 L CA -3.508 51.326 54.840 -0.009 0.000 0.812 11 L CB 1.619 43.667 42.059 -0.020 0.000 1.257 11 L HN -0.431 7.771 8.230 -0.047 0.000 0.435 12 P HA 0.049 4.495 4.420 0.043 0.000 0.270 12 P C -1.185 176.141 177.300 0.042 0.000 1.242 12 P CA -1.008 62.122 63.100 0.049 0.000 0.768 12 P CB -0.024 31.708 31.700 0.054 0.000 0.820 13 K N 6.350 126.771 120.400 0.035 0.000 2.351 13 K HA -0.100 4.242 4.320 0.035 0.000 0.287 13 K C -0.946 175.668 176.600 0.023 0.000 1.068 13 K CA 0.151 56.457 56.287 0.030 0.000 0.998 13 K CB -0.242 32.273 32.500 0.026 0.000 0.968 13 K HN 0.005 8.179 8.250 0.032 0.095 0.464 14 T N 3.164 117.730 114.554 0.020 0.000 2.971 14 T HA 0.155 4.513 4.350 0.012 0.000 0.304 14 T C 0.234 174.937 174.700 0.005 0.000 1.038 14 T CA -1.387 60.721 62.100 0.013 0.000 1.007 14 T CB 3.194 72.073 68.868 0.017 0.000 1.055 14 T HN -0.273 7.980 8.240 0.022 0.000 0.451 15 D N 5.287 125.688 120.400 0.001 0.000 2.248 15 D HA -0.470 4.164 4.640 -0.009 0.000 0.191 15 D C 0.958 177.251 176.300 -0.011 0.000 1.013 15 D CA 3.122 57.118 54.000 -0.006 0.000 0.883 15 D CB -0.074 40.723 40.800 -0.005 0.000 0.915 15 D HN 0.532 8.904 8.370 0.003 0.000 0.448 16 E N -1.942 118.255 120.200 -0.005 0.000 2.136 16 E HA -0.280 4.066 4.350 -0.007 0.000 0.208 16 E C 0.904 177.494 176.600 -0.016 0.000 1.035 16 E CA 0.990 57.386 56.400 -0.006 0.000 0.838 16 E CB 0.242 29.944 29.700 0.003 0.000 0.748 16 E HN 0.183 8.529 8.360 0.000 0.014 0.459 17 G N -3.092 105.697 108.800 -0.018 0.000 2.354 17 G HA2 -0.099 3.826 3.960 -0.058 0.000 0.582 17 G HA3 -0.099 3.828 3.960 -0.056 0.000 0.582 17 G C -1.270 173.616 174.900 -0.024 0.000 1.316 17 G CA -0.801 44.273 45.100 -0.043 0.000 0.995 17 G HN -0.050 8.138 8.290 -0.007 0.098 0.573 18 L N -0.474 120.712 121.223 -0.061 0.000 2.388 18 L HA 0.238 4.624 4.340 0.078 0.000 0.209 18 L C 0.970 177.879 176.870 0.065 0.000 1.061 18 L CA 0.542 55.404 54.840 0.037 0.000 0.834 18 L CB 0.290 42.422 42.059 0.122 0.000 1.029 18 L HN 0.253 8.391 8.230 -0.152 0.000 0.473 19 G N -4.110 104.665 108.800 -0.041 0.000 2.207 19 G HA2 -0.312 3.635 3.960 -0.022 0.000 0.216 19 G HA3 -0.312 3.683 3.960 0.059 0.000 0.216 19 G C -1.825 173.139 174.900 0.107 0.000 1.053 19 G CA 0.501 45.612 45.100 0.018 0.000 0.764 19 G HN -0.037 8.154 8.290 -0.166 0.000 0.495 20 F N -3.273 116.684 119.950 0.012 0.000 2.608 20 F HA 0.811 5.472 4.527 0.018 -0.123 0.309 20 F C -2.781 173.031 175.800 0.019 0.000 1.103 20 F CA -2.704 55.304 58.000 0.014 0.000 0.954 20 F CB 2.675 41.678 39.000 0.005 0.000 1.267 20 F HN -0.712 7.362 8.300 -0.376 0.000 0.444 21 N N 1.762 120.617 118.700 0.258 0.000 2.370 21 N HA 0.435 5.194 4.740 0.033 0.000 0.303 21 N C -1.838 173.830 175.510 0.262 0.000 1.103 21 N CA -0.592 52.555 53.050 0.161 0.000 0.848 21 N CB 3.827 42.366 38.487 0.087 0.000 1.235 21 N HN 0.524 9.074 8.380 0.284 0.000 0.496 22 I N -3.796 116.888 120.570 0.189 0.000 2.582 22 I HA 0.764 5.135 4.170 0.066 -0.161 0.292 22 I C -1.451 174.670 176.117 0.006 0.000 1.066 22 I CA -1.644 59.699 61.300 0.073 0.000 1.053 22 I CB 3.473 41.482 38.000 0.014 0.000 1.241 22 I HN 0.061 8.366 8.210 0.158 0.000 0.421 23 M N 2.340 121.871 119.600 -0.115 0.000 2.591 23 M HA 0.465 4.989 4.480 0.073 0.000 0.306 23 M C -0.884 175.282 176.300 -0.224 0.000 1.190 23 M CA -0.560 54.694 55.300 -0.076 0.000 0.889 23 M CB 3.362 35.950 32.600 -0.020 0.000 1.728 23 M HN -0.044 8.121 8.290 -0.208 0.000 0.458 24 G N 0.244 109.002 108.800 -0.070 0.000 2.464 24 G HA2 -0.308 3.626 3.960 -0.044 0.000 0.216 24 G HA3 -0.308 3.524 3.960 -0.213 0.000 0.216 24 G C -0.998 173.882 174.900 -0.032 0.000 1.186 24 G CA -0.771 44.271 45.100 -0.097 0.000 1.010 24 G HN 0.227 8.548 8.290 0.051 0.000 0.585 25 G N 0.483 109.233 108.800 -0.083 0.000 2.798 25 G HA2 -0.309 3.603 3.960 -0.079 0.000 0.167 25 G HA3 -0.309 3.747 3.960 0.051 -0.066 0.167 25 G C -0.022 174.878 174.900 -0.001 0.000 1.082 25 G CA -0.347 44.734 45.100 -0.031 0.000 0.905 25 G HN 0.108 8.325 8.290 -0.121 0.000 0.514 26 K N -2.335 118.053 120.400 -0.020 0.000 3.035 26 K HA -0.436 3.879 4.320 -0.008 0.000 0.262 26 K C -0.907 175.696 176.600 0.004 0.000 1.024 26 K CA 1.263 57.547 56.287 -0.006 0.000 0.748 26 K CB -1.007 31.492 32.500 -0.001 0.000 1.247 26 K HN -0.031 8.194 8.250 -0.042 0.000 0.482 27 E N -3.171 117.032 120.200 0.004 0.000 2.332 27 E HA -0.013 4.343 4.350 0.010 0.000 0.202 27 E C 0.605 177.210 176.600 0.008 0.000 0.877 27 E CA 1.211 57.617 56.400 0.010 0.000 0.979 27 E CB 0.589 30.300 29.700 0.017 0.000 0.969 27 E HN 0.282 8.625 8.360 -0.004 0.014 0.495 28 Q N -2.156 117.647 119.800 0.006 0.000 2.155 28 Q HA 0.109 4.457 4.340 0.012 0.000 0.220 28 Q C -0.430 175.578 176.000 0.014 0.000 0.819 28 Q CA -0.277 55.533 55.803 0.012 0.000 1.032 28 Q CB 0.224 28.972 28.738 0.016 0.000 1.151 28 Q HN -0.342 7.928 8.270 -0.000 0.000 0.487 29 N N -0.269 118.436 118.700 0.010 0.000 2.758 29 N HA -0.174 4.571 4.740 0.008 0.000 0.248 29 N C -1.888 173.635 175.510 0.021 0.000 1.076 29 N CA 0.648 53.705 53.050 0.012 0.000 0.696 29 N CB -0.296 38.200 38.487 0.014 0.000 0.979 29 N HN 0.155 8.469 8.380 0.005 0.070 0.550 30 S N -0.689 115.020 115.700 0.015 0.000 2.549 30 S HA 0.432 4.936 4.470 0.058 0.000 0.280 30 S C -2.212 172.391 174.600 0.005 0.000 1.109 30 S CA -1.102 57.121 58.200 0.037 0.000 0.905 30 S CB 1.341 64.581 63.200 0.067 0.000 1.081 30 S HN -0.361 7.948 8.310 -0.001 0.000 0.477 31 P HA 0.101 4.518 4.420 -0.005 0.000 0.271 31 P C -1.235 176.014 177.300 -0.085 0.000 1.218 31 P CA -0.631 62.487 63.100 0.031 0.000 0.780 31 P CB 0.679 32.444 31.700 0.109 0.000 0.901 32 I N 0.112 120.602 120.570 -0.134 0.000 2.496 32 I HA -0.076 3.812 4.170 -0.470 0.000 0.285 32 I C -0.296 175.727 176.117 -0.156 0.000 1.080 32 I CA 0.501 61.639 61.300 -0.271 0.000 1.404 32 I CB -0.030 37.847 38.000 -0.205 0.000 1.403 32 I HN 0.149 8.312 8.210 -0.079 0.000 0.539 33 Y N 2.184 122.447 120.300 -0.061 0.000 2.744 33 Y HA 0.654 5.297 4.550 -0.077 -0.139 0.330 33 Y C -2.093 173.785 175.900 -0.037 0.000 1.263 33 Y CA -2.865 55.201 58.100 -0.056 0.000 1.065 33 Y CB 2.217 40.654 38.460 -0.038 0.000 1.306 33 Y HN -0.274 7.546 8.280 -0.767 0.000 0.459 34 I N 1.014 121.747 120.570 0.270 0.000 2.421 34 I HA 0.204 4.656 4.170 0.173 -0.178 0.291 34 I C 1.359 177.646 176.117 0.283 0.000 1.089 34 I CA -1.337 60.083 61.300 0.199 0.000 1.354 34 I CB -2.012 36.046 38.000 0.096 0.000 1.413 34 I HN -0.322 8.028 8.210 0.233 0.000 0.513 35 S N 9.342 125.191 115.700 0.249 0.000 2.357 35 S HA -0.203 4.459 4.470 0.319 0.000 0.221 35 S C 0.216 174.904 174.600 0.147 0.000 1.031 35 S CA 2.147 60.483 58.200 0.227 0.000 0.982 35 S CB 0.776 64.073 63.200 0.162 0.000 0.853 35 S HN 0.754 9.081 8.310 0.202 0.104 0.458 36 R N -1.288 119.292 120.500 0.132 0.000 2.698 36 R HA 0.295 4.686 4.340 0.084 0.000 0.275 36 R C -2.781 173.586 176.300 0.112 0.000 1.001 36 R CA -0.814 55.345 56.100 0.099 0.000 0.896 36 R CB 4.095 34.439 30.300 0.074 0.000 1.218 36 R HN -0.849 7.513 8.270 0.153 0.000 0.462 37 V N 4.814 124.781 119.914 0.089 0.000 2.680 37 V HA 0.227 4.426 4.120 0.133 0.000 0.309 37 V C -0.647 175.488 176.094 0.069 0.000 1.052 37 V CA -1.921 60.437 62.300 0.097 0.000 0.908 37 V CB 3.184 35.059 31.823 0.087 0.000 1.001 37 V HN 0.267 8.499 8.190 0.071 0.000 0.431 38 I N 6.214 126.824 120.570 0.068 0.000 2.471 38 I HA 0.192 4.384 4.170 0.037 0.000 0.286 38 I C 0.002 176.145 176.117 0.044 0.000 1.079 38 I CA -3.410 57.917 61.300 0.046 0.000 1.398 38 I CB -0.820 37.202 38.000 0.036 0.000 1.403 38 I HN 0.102 8.364 8.210 0.087 0.000 0.530 39 P HA -0.010 4.429 4.420 0.033 0.000 0.239 39 P C -0.753 176.564 177.300 0.029 0.000 1.184 39 P CA 0.379 63.497 63.100 0.030 0.000 0.760 39 P CB 0.109 31.823 31.700 0.024 0.000 0.884 40 G N -2.699 106.119 108.800 0.030 0.000 5.302 40 G HA2 0.089 4.066 3.960 0.028 0.000 0.223 40 G HA3 0.089 4.062 3.960 0.022 0.000 0.223 40 G C -0.949 173.969 174.900 0.030 0.000 0.832 40 G CA -0.133 44.984 45.100 0.027 0.000 0.714 40 G HN -0.603 7.591 8.290 0.032 0.115 0.444 41 G N -0.725 108.099 108.800 0.040 0.000 2.667 41 G HA2 0.479 4.458 3.960 0.033 0.000 0.310 41 G HA3 0.479 4.466 3.960 0.045 0.000 0.310 41 G C -0.029 174.908 174.900 0.061 0.000 1.259 41 G CA -2.076 43.050 45.100 0.044 0.000 1.019 41 G HN -0.781 7.537 8.290 0.046 0.000 0.496 42 V N 2.225 122.178 119.914 0.065 0.000 2.250 42 V HA -0.517 3.650 4.120 0.079 0.000 0.250 42 V C 1.769 177.934 176.094 0.118 0.000 1.060 42 V CA 3.276 65.627 62.300 0.085 0.000 1.030 42 V CB -0.400 31.472 31.823 0.081 0.000 0.643 42 V HN 0.413 8.634 8.190 0.052 0.000 0.445 43 A N 0.113 123.005 122.820 0.121 0.000 1.849 43 A HA -0.519 3.857 4.320 0.092 0.000 0.217 43 A C 1.315 178.971 177.584 0.121 0.000 1.202 43 A CA 3.915 56.024 52.037 0.119 0.000 0.629 43 A CB -1.020 18.067 19.000 0.145 0.000 0.834 43 A HN 0.551 8.774 8.150 0.123 0.000 0.447 44 D N -1.385 119.074 120.400 0.098 0.000 2.149 44 D HA -0.359 4.325 4.640 0.074 0.000 0.194 44 D C 2.218 178.566 176.300 0.080 0.000 1.001 44 D CA 2.903 56.950 54.000 0.079 0.000 0.849 44 D CB -0.042 40.794 40.800 0.060 0.000 0.939 44 D HN 0.266 8.693 8.370 0.096 0.000 0.449 45 R N -2.662 117.888 120.500 0.083 0.000 2.081 45 R HA -0.338 4.029 4.340 0.045 0.000 0.235 45 R C 2.361 178.710 176.300 0.081 0.000 1.131 45 R CA 2.628 58.768 56.100 0.068 0.000 0.960 45 R CB 0.087 30.423 30.300 0.060 0.000 0.856 45 R HN -0.339 7.977 8.270 0.085 0.005 0.436 46 H N -1.008 118.077 119.070 0.024 0.000 2.270 46 H HA -0.191 4.375 4.556 0.017 0.000 0.299 46 H C 0.961 176.297 175.328 0.013 0.000 1.077 46 H CA 1.968 58.028 56.048 0.019 0.000 1.294 46 H CB 1.358 31.134 29.762 0.024 0.000 1.371 46 H HN -0.010 8.214 8.280 0.214 0.184 0.491 47 G N -1.632 107.330 108.800 0.270 0.000 2.894 47 G HA2 -0.204 3.825 3.960 0.114 0.000 0.263 47 G HA3 -0.204 3.813 3.960 0.095 0.000 0.263 47 G C -1.200 173.843 174.900 0.238 0.000 1.013 47 G CA -0.051 45.153 45.100 0.173 0.000 1.226 47 G HN 0.152 8.598 8.290 0.260 0.000 0.563 48 G N 0.442 109.328 108.800 0.145 0.000 4.094 48 G HA2 -0.071 3.930 3.960 0.069 0.000 0.177 48 G HA3 -0.071 3.925 3.960 0.060 0.000 0.177 48 G C -1.296 173.598 174.900 -0.011 0.000 1.135 48 G CA 0.599 45.739 45.100 0.067 0.000 0.922 48 G HN 0.182 8.534 8.290 0.104 0.000 0.533 49 L N 1.891 123.094 121.223 -0.032 0.000 2.275 49 L HA 0.138 4.569 4.340 -0.079 -0.139 0.288 49 L C -1.147 175.716 176.870 -0.013 0.000 1.046 49 L CA -0.508 54.295 54.840 -0.063 0.000 0.805 49 L CB 0.789 42.769 42.059 -0.132 0.000 1.193 49 L HN -0.300 7.922 8.230 -0.014 0.000 0.426 50 K N -0.265 120.127 120.400 -0.014 0.000 2.512 50 K HA 0.273 4.607 4.320 0.024 0.000 0.263 50 K C -1.375 175.231 176.600 0.009 0.000 0.966 50 K CA -1.746 54.545 56.287 0.007 0.000 0.851 50 K CB 4.118 36.620 32.500 0.003 0.000 1.395 50 K HN 0.294 8.815 8.250 -0.032 -0.291 0.440 51 R N 2.154 122.667 120.500 0.021 0.000 2.513 51 R HA -0.593 3.965 4.340 0.058 -0.183 0.333 51 R C 0.706 176.989 176.300 -0.029 0.000 0.925 51 R CA 2.179 58.292 56.100 0.022 0.000 1.072 51 R CB -1.051 29.262 30.300 0.021 0.000 0.914 51 R HN 0.427 8.712 8.270 0.026 0.000 0.408 52 G N 6.621 115.395 108.800 -0.043 0.000 2.699 52 G HA2 -0.332 3.428 3.960 -0.332 0.000 0.198 52 G HA3 -0.332 3.549 3.960 -0.131 0.000 0.198 52 G C -0.461 174.401 174.900 -0.064 0.000 1.033 52 G CA -0.460 44.553 45.100 -0.145 0.000 0.728 52 G HN 0.099 8.410 8.290 0.034 0.000 0.484 53 D N 3.879 124.269 120.400 -0.018 0.000 2.502 53 D HA -0.214 4.413 4.640 -0.022 0.000 0.249 53 D C -1.142 175.178 176.300 0.034 0.000 1.188 53 D CA 1.488 55.481 54.000 -0.012 0.000 0.890 53 D CB -0.611 40.165 40.800 -0.040 0.000 1.140 53 D HN -0.332 7.968 8.370 -0.019 0.059 0.505 54 Q N 4.387 124.209 119.800 0.036 0.000 2.288 54 Q HA 0.083 4.679 4.340 0.150 -0.165 0.258 54 Q C -0.859 175.140 176.000 -0.002 0.000 0.957 54 Q CA -0.335 55.509 55.803 0.067 0.000 0.919 54 Q CB 1.318 30.095 28.738 0.065 0.000 1.185 54 Q HN 0.475 8.751 8.270 0.010 0.000 0.408 55 L N 7.036 128.243 121.223 -0.027 0.000 2.456 55 L HA -0.061 4.369 4.340 -0.088 -0.142 0.277 55 L C -1.450 175.390 176.870 -0.050 0.000 1.124 55 L CA 0.454 55.251 54.840 -0.071 0.000 0.880 55 L CB -0.123 41.873 42.059 -0.105 0.000 1.192 55 L HN 0.402 8.509 8.230 -0.012 0.116 0.463 56 L N 5.462 126.658 121.223 -0.045 0.000 2.049 56 L HA -0.106 4.345 4.340 -0.025 -0.127 0.203 56 L C -0.039 176.812 176.870 -0.033 0.000 1.074 56 L CA 2.526 57.347 54.840 -0.032 0.000 0.749 56 L CB 0.627 42.669 42.059 -0.028 0.000 0.907 56 L HN 0.262 8.460 8.230 -0.054 0.000 0.439 57 S N -6.805 108.872 115.700 -0.039 0.000 2.552 57 S HA 0.356 4.871 4.470 -0.029 -0.062 0.272 57 S C -2.246 172.333 174.600 -0.035 0.000 1.150 57 S CA 0.169 58.350 58.200 -0.031 0.000 0.849 57 S CB 3.713 66.901 63.200 -0.021 0.000 1.113 57 S HN -0.843 7.439 8.310 -0.047 0.000 0.458 58 V N 1.286 121.186 119.914 -0.024 0.000 2.656 58 V HA 0.797 5.130 4.120 -0.028 -0.230 0.307 58 V C 0.791 176.882 176.094 -0.005 0.000 1.051 58 V CA -2.846 59.444 62.300 -0.018 0.000 0.893 58 V CB 1.834 33.654 31.823 -0.006 0.000 0.999 58 V HN 0.198 8.378 8.190 -0.017 0.000 0.426 59 N N 5.986 124.684 118.700 -0.003 0.000 2.721 59 N HA -0.371 4.370 4.740 0.002 0.000 0.249 59 N C -0.114 175.396 175.510 -0.000 0.000 1.072 59 N CA 1.676 54.727 53.050 0.002 0.000 0.710 59 N CB -0.814 37.679 38.487 0.009 0.000 0.993 59 N HN 1.073 9.334 8.380 -0.008 0.114 0.547 60 G N -4.912 103.885 108.800 -0.005 0.000 2.221 60 G HA2 -0.352 3.604 3.960 -0.007 0.000 0.265 60 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.265 60 G C -1.088 173.810 174.900 -0.004 0.000 1.041 60 G CA 0.454 45.551 45.100 -0.005 0.000 0.807 60 G HN 0.323 8.593 8.290 -0.009 0.015 0.502 61 V N -0.075 119.836 119.914 -0.004 0.000 2.483 61 V HA 0.108 4.226 4.120 -0.002 0.000 0.297 61 V C -0.787 175.303 176.094 -0.007 0.000 1.027 61 V CA -1.664 60.634 62.300 -0.003 0.000 0.855 61 V CB 3.130 34.953 31.823 0.001 0.000 0.995 61 V HN -0.529 7.520 8.190 -0.006 0.137 0.424 62 S N 7.684 123.380 115.700 -0.007 0.000 2.509 62 S HA -0.042 4.421 4.470 -0.012 0.000 0.287 62 S C 0.625 175.219 174.600 -0.010 0.000 1.248 62 S CA 1.341 59.535 58.200 -0.009 0.000 1.089 62 S CB -0.467 62.729 63.200 -0.007 0.000 0.900 62 S HN 0.552 8.860 8.310 -0.005 0.000 0.496 63 V N 1.348 121.252 119.914 -0.017 0.000 3.212 63 V HA 0.040 4.153 4.120 -0.013 0.000 0.244 63 V C 1.207 177.285 176.094 -0.026 0.000 1.151 63 V CA 1.107 63.395 62.300 -0.021 0.000 1.119 63 V CB 0.863 32.667 31.823 -0.031 0.000 0.838 63 V HN -0.469 7.709 8.190 -0.020 0.000 0.470 64 E N 2.243 122.428 120.200 -0.026 0.000 2.164 64 E HA -0.372 3.959 4.350 -0.031 0.000 0.206 64 E C 1.564 178.154 176.600 -0.018 0.000 1.032 64 E CA 2.765 59.151 56.400 -0.023 0.000 0.832 64 E CB -0.511 29.180 29.700 -0.015 0.000 0.742 64 E HN -0.638 7.708 8.360 -0.025 0.000 0.460 65 G N -2.422 106.370 108.800 -0.012 0.000 4.178 65 G HA2 0.120 4.076 3.960 -0.007 0.000 0.287 65 G HA3 0.120 4.077 3.960 -0.005 0.000 0.287 65 G C -1.166 173.730 174.900 -0.006 0.000 1.293 65 G CA -0.308 44.788 45.100 -0.008 0.000 1.393 65 G HN 0.101 8.372 8.290 -0.012 0.011 0.623 66 E N -1.915 118.280 120.200 -0.008 0.000 2.445 66 E HA 0.152 4.504 4.350 0.003 0.000 0.279 66 E C -2.265 174.337 176.600 0.003 0.000 1.018 66 E CA -1.487 54.913 56.400 -0.000 0.000 0.816 66 E CB 3.035 32.736 29.700 0.002 0.000 1.356 66 E HN -0.446 7.837 8.360 -0.014 0.068 0.462 67 Q N -1.341 118.470 119.800 0.018 0.000 2.306 67 Q HA 0.121 4.579 4.340 0.030 -0.100 0.241 67 Q C 1.235 177.282 176.000 0.079 0.000 0.948 67 Q CA -0.535 55.291 55.803 0.039 0.000 0.886 67 Q CB 0.939 29.699 28.738 0.037 0.000 1.227 67 Q HN 0.218 8.498 8.270 0.018 0.000 0.457 68 H N 5.546 124.603 119.070 -0.021 0.000 2.267 68 H HA -0.516 4.028 4.556 -0.021 0.000 0.291 68 H C 1.605 176.928 175.328 -0.009 0.000 1.094 68 H CA 4.170 60.206 56.048 -0.019 0.000 1.227 68 H CB 0.381 30.128 29.762 -0.025 0.000 1.351 68 H HN 0.074 8.444 8.280 0.151 0.000 0.483 69 E N -2.625 117.675 120.200 0.166 0.000 2.149 69 E HA -0.521 3.845 4.350 0.026 0.000 0.215 69 E C 2.212 178.865 176.600 0.088 0.000 1.055 69 E CA 3.203 59.646 56.400 0.071 0.000 0.870 69 E CB -0.970 28.743 29.700 0.022 0.000 0.764 69 E HN 0.401 8.839 8.360 0.129 0.000 0.463 70 K N -0.878 119.565 120.400 0.071 0.000 2.000 70 K HA -0.374 3.969 4.320 0.037 0.000 0.218 70 K C 1.905 178.541 176.600 0.060 0.000 1.053 70 K CA 2.784 59.101 56.287 0.049 0.000 0.946 70 K CB -0.869 31.650 32.500 0.032 0.000 0.723 70 K HN -0.420 7.875 8.250 0.066 -0.005 0.446 71 A N -1.512 121.350 122.820 0.070 0.000 1.896 71 A HA -0.416 3.926 4.320 0.037 0.000 0.220 71 A C 1.982 179.626 177.584 0.099 0.000 1.206 71 A CA 3.151 55.227 52.037 0.064 0.000 0.647 71 A CB -1.039 17.971 19.000 0.018 0.000 0.828 71 A HN -0.649 7.542 8.150 0.068 0.000 0.455 72 V N -1.655 118.350 119.914 0.151 0.000 2.282 72 V HA -0.652 3.542 4.120 0.123 0.000 0.249 72 V C 2.373 178.506 176.094 0.064 0.000 1.057 72 V CA 4.426 66.795 62.300 0.115 0.000 1.032 72 V CB -0.418 31.460 31.823 0.092 0.000 0.645 72 V HN -0.537 7.787 8.190 0.223 0.000 0.447 73 E N -0.820 119.411 120.200 0.052 0.000 2.058 73 E HA -0.347 4.018 4.350 0.025 0.000 0.194 73 E C 2.780 179.400 176.600 0.032 0.000 0.997 73 E CA 2.738 59.158 56.400 0.032 0.000 0.801 73 E CB -0.607 29.109 29.700 0.026 0.000 0.746 73 E HN -0.378 7.945 8.360 0.060 0.073 0.450 74 L N -0.680 120.565 121.223 0.037 0.000 1.971 74 L HA -0.494 3.861 4.340 0.024 0.000 0.215 74 L C 2.308 179.201 176.870 0.038 0.000 1.072 74 L CA 3.334 58.194 54.840 0.032 0.000 0.758 74 L CB -0.670 41.407 42.059 0.029 0.000 0.889 74 L HN 0.035 8.290 8.230 0.042 0.000 0.433 75 L N -2.208 119.049 121.223 0.055 0.000 2.021 75 L HA -0.562 3.819 4.340 0.069 0.000 0.215 75 L C 2.303 179.198 176.870 0.042 0.000 1.074 75 L CA 3.026 57.905 54.840 0.065 0.000 0.760 75 L CB -0.342 41.772 42.059 0.092 0.000 0.889 75 L HN -0.298 7.971 8.230 0.065 0.000 0.433 76 K N -3.004 117.415 120.400 0.032 0.000 2.057 76 K HA -0.354 3.976 4.320 0.017 0.000 0.206 76 K C 2.761 179.372 176.600 0.018 0.000 1.050 76 K CA 2.764 59.063 56.287 0.020 0.000 0.935 76 K CB -0.230 32.278 32.500 0.014 0.000 0.715 76 K HN -0.737 7.533 8.250 0.036 0.002 0.439 77 A N 0.024 122.856 122.820 0.019 0.000 1.917 77 A HA -0.212 4.115 4.320 0.012 0.000 0.219 77 A C 0.563 178.156 177.584 0.015 0.000 1.182 77 A CA 1.944 53.990 52.037 0.015 0.000 0.633 77 A CB -0.434 18.575 19.000 0.015 0.000 0.819 77 A HN -0.096 7.880 8.150 0.022 0.188 0.448 78 A N -2.251 120.580 122.820 0.019 0.000 2.482 78 A HA -0.222 4.107 4.320 0.016 0.000 0.249 78 A C -1.247 176.347 177.584 0.016 0.000 1.114 78 A CA 0.713 52.761 52.037 0.018 0.000 0.797 78 A CB 0.633 19.647 19.000 0.024 0.000 1.067 78 A HN -0.582 7.572 8.150 0.023 0.009 0.514 79 Q N -0.425 119.384 119.800 0.015 0.000 2.331 79 Q HA 0.083 4.431 4.340 0.014 0.000 0.249 79 Q C 0.238 176.247 176.000 0.014 0.000 0.913 79 Q CA 0.033 55.844 55.803 0.013 0.000 0.874 79 Q CB 2.166 30.911 28.738 0.011 0.000 1.384 79 Q HN 0.426 8.706 8.270 0.016 0.000 0.427 80 G N 6.654 115.463 108.800 0.016 0.000 2.498 80 G HA2 -0.369 3.601 3.960 0.016 0.000 0.229 80 G HA3 -0.369 3.601 3.960 0.015 0.000 0.229 80 G C -1.192 173.720 174.900 0.021 0.000 1.156 80 G CA 0.623 45.733 45.100 0.017 0.000 0.680 80 G HN 0.556 8.855 8.290 0.015 0.000 0.512 81 S N 0.382 116.095 115.700 0.021 0.000 2.543 81 S HA 0.427 5.117 4.470 0.028 -0.203 0.273 81 S C -1.107 173.506 174.600 0.022 0.000 1.152 81 S CA -0.873 57.342 58.200 0.024 0.000 0.910 81 S CB 3.174 66.388 63.200 0.023 0.000 1.105 81 S HN -0.661 7.551 8.310 0.019 0.109 0.465 82 V N -2.084 117.844 119.914 0.024 0.000 2.975 82 V HA 0.503 4.635 4.120 0.019 0.000 0.318 82 V C -1.531 174.565 176.094 0.005 0.000 1.077 82 V CA -3.006 59.307 62.300 0.021 0.000 1.000 82 V CB 2.150 33.997 31.823 0.041 0.000 1.066 82 V HN 0.561 8.767 8.190 0.027 0.000 0.452 83 K N 1.484 121.882 120.400 -0.003 0.000 2.535 83 K HA 0.258 4.561 4.320 -0.029 0.000 0.253 83 K C -1.508 175.069 176.600 -0.038 0.000 0.953 83 K CA -0.741 55.534 56.287 -0.021 0.000 0.863 83 K CB 1.057 33.550 32.500 -0.013 0.000 1.111 83 K HN 0.061 8.314 8.250 0.004 0.000 0.431 84 L N 6.327 127.507 121.223 -0.072 0.000 2.295 84 L HA 0.368 4.655 4.340 -0.089 0.000 0.281 84 L C -1.288 175.518 176.870 -0.106 0.000 1.018 84 L CA -0.896 53.879 54.840 -0.109 0.000 0.841 84 L CB 0.967 42.912 42.059 -0.190 0.000 1.218 84 L HN 0.897 8.972 8.230 -0.080 0.107 0.424 85 V N 6.600 126.466 119.914 -0.080 0.000 2.546 85 V HA 0.048 4.132 4.120 -0.061 0.000 0.284 85 V C -0.551 175.500 176.094 -0.073 0.000 1.050 85 V CA -0.887 61.374 62.300 -0.064 0.000 0.981 85 V CB 0.068 31.865 31.823 -0.043 0.000 0.990 85 V HN 0.617 8.765 8.190 -0.070 0.000 0.474 86 V N 1.246 121.122 119.914 -0.063 0.000 3.160 86 V HA 0.843 5.113 4.120 -0.056 -0.184 0.310 86 V C -1.762 174.311 176.094 -0.036 0.000 1.181 86 V CA -3.632 58.634 62.300 -0.057 0.000 1.047 86 V CB 4.036 35.816 31.823 -0.072 0.000 1.068 86 V HN -0.376 7.782 8.190 -0.054 0.000 0.441 87 R N 0.734 121.217 120.500 -0.028 0.000 2.337 87 R HA 0.386 4.715 4.340 -0.019 0.000 0.319 87 R C -0.173 176.115 176.300 -0.019 0.000 0.954 87 R CA -0.743 55.345 56.100 -0.020 0.000 0.840 87 R CB 1.153 31.445 30.300 -0.014 0.000 1.164 87 R HN -0.181 8.072 8.270 -0.028 0.000 0.472 88 S N 6.050 121.740 115.700 -0.017 0.000 2.582 88 S HA 0.051 4.510 4.470 -0.019 0.000 0.234 88 S C 0.180 174.772 174.600 -0.014 0.000 0.961 88 S CA 0.160 58.350 58.200 -0.016 0.000 0.953 88 S CB 0.346 63.538 63.200 -0.013 0.000 0.800 88 S HN 0.652 8.953 8.310 -0.016 0.000 0.471 89 G N 2.508 111.300 108.800 -0.013 0.000 2.442 89 G HA2 0.151 4.105 3.960 -0.010 0.000 0.249 89 G HA3 0.151 4.105 3.960 -0.010 0.000 0.249 89 G C -2.379 172.513 174.900 -0.013 0.000 1.263 89 G CA -1.348 43.746 45.100 -0.011 0.000 0.846 89 G HN -0.235 7.961 8.290 -0.013 0.087 0.555 90 P HA 0.077 4.488 4.420 -0.015 0.000 0.271 90 P C -0.539 176.754 177.300 -0.012 0.000 1.226 90 P CA -0.214 62.879 63.100 -0.013 0.000 0.765 90 P CB 0.921 32.615 31.700 -0.011 0.000 0.835 91 S N 4.315 120.007 115.700 -0.014 0.000 2.393 91 S HA -0.420 4.043 4.470 -0.012 0.000 0.234 91 S C 0.969 175.563 174.600 -0.010 0.000 1.064 91 S CA 2.704 60.896 58.200 -0.013 0.000 1.088 91 S CB -0.548 62.643 63.200 -0.015 0.000 0.939 91 S HN 0.414 8.714 8.310 -0.017 0.000 0.448 92 S N 2.315 118.009 115.700 -0.010 0.000 2.345 92 S HA -0.044 4.422 4.470 -0.007 0.000 0.219 92 S C 0.831 175.427 174.600 -0.007 0.000 1.031 92 S CA 1.046 59.242 58.200 -0.008 0.000 0.984 92 S CB 0.146 63.342 63.200 -0.008 0.000 0.874 92 S HN -0.286 8.018 8.310 -0.011 0.000 0.451 93 G N 0.000 108.796 108.800 -0.007 0.000 5.446 93 G HA2 0.000 nan 3.960 nan 0.000 0.244 93 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 93 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 93 G HN 0.000 8.285 8.290 -0.008 0.000 0.925