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 2ecb_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPDF TPQKFKEKTA EQLRVLQASF LNSSVLTDEE LNRLRAQTKL DATA SEQUENCE TRREIDAWFT EKKKSKALKE EKMEIDESNA GSSSGPSSG 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 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.902 174.900 0.004 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 S N 1.283 116.985 115.700 0.005 0.000 2.646 2 S HA 0.306 4.780 4.470 0.005 0.000 0.276 2 S C 1.456 176.059 174.600 0.006 0.000 1.222 2 S CA -0.633 57.571 58.200 0.005 0.000 1.014 2 S CB 1.915 65.118 63.200 0.006 0.000 0.991 2 S HN -0.154 8.159 8.310 0.004 0.000 0.533 3 S N 2.429 118.132 115.700 0.006 0.000 2.389 3 S HA -0.261 4.213 4.470 0.006 0.000 0.229 3 S C 0.899 175.503 174.600 0.006 0.000 1.048 3 S CA 2.123 60.327 58.200 0.007 0.000 1.117 3 S CB 0.113 63.318 63.200 0.008 0.000 1.020 3 S HN 0.348 8.662 8.310 0.007 0.000 0.430 4 G N -1.515 107.289 108.800 0.007 0.000 2.033 4 G HA2 -0.148 3.816 3.960 0.006 0.000 0.088 4 G HA3 -0.148 3.816 3.960 0.007 0.000 0.088 4 G C -0.425 174.480 174.900 0.008 0.000 0.790 4 G CA -0.379 44.725 45.100 0.007 0.000 1.131 4 G HN -0.429 7.866 8.290 0.008 0.000 0.361 5 S N -0.190 115.516 115.700 0.009 0.000 2.807 5 S HA 0.152 4.629 4.470 0.011 0.000 0.247 5 S C -0.267 174.343 174.600 0.015 0.000 1.078 5 S CA 0.417 58.624 58.200 0.011 0.000 0.867 5 S CB 0.544 63.750 63.200 0.010 0.000 0.797 5 S HN -0.298 8.017 8.310 0.009 0.000 0.515 6 S N 1.099 116.808 115.700 0.015 0.000 3.635 6 S HA -0.144 4.335 4.470 0.016 0.000 0.328 6 S C -1.202 173.412 174.600 0.023 0.000 1.135 6 S CA 0.462 58.673 58.200 0.018 0.000 0.942 6 S CB -0.815 62.396 63.200 0.018 0.000 0.930 6 S HN 0.145 8.462 8.310 0.013 0.000 0.512 7 G N -0.119 108.695 108.800 0.022 0.000 2.719 7 G HA2 -0.261 3.713 3.960 0.025 0.000 0.686 7 G HA3 -0.261 3.719 3.960 0.033 0.000 0.686 7 G C -2.418 172.500 174.900 0.031 0.000 1.201 7 G CA -0.842 44.274 45.100 0.028 0.000 0.768 7 G HN -0.612 7.669 8.290 0.018 0.020 0.629 8 P HA 0.043 4.472 4.420 0.014 0.000 0.288 8 P C -1.380 175.943 177.300 0.038 0.000 1.291 8 P CA -0.969 62.144 63.100 0.023 0.000 0.766 8 P CB 1.081 32.790 31.700 0.014 0.000 1.242 9 D N -1.163 119.242 120.400 0.008 0.000 2.210 9 D HA 0.026 4.714 4.640 0.080 0.000 0.249 9 D C -0.056 176.227 176.300 -0.028 0.000 1.078 9 D CA -0.713 53.284 54.000 -0.006 0.000 0.875 9 D CB 0.960 41.698 40.800 -0.103 0.000 1.175 9 D HN -0.193 8.168 8.370 -0.015 0.000 0.440 10 F N 1.210 121.170 119.950 0.016 0.000 2.602 10 F HA 0.071 4.611 4.527 0.022 0.000 0.367 10 F C -1.058 174.755 175.800 0.021 0.000 1.126 10 F CA -0.138 57.875 58.000 0.022 0.000 1.321 10 F CB 0.560 39.577 39.000 0.028 0.000 1.094 10 F HN 0.173 8.712 8.300 0.399 0.000 0.594 11 T N 1.907 116.487 114.554 0.044 0.000 2.895 11 T HA 0.261 4.479 4.350 -0.220 0.000 0.283 11 T C -1.346 173.411 174.700 0.096 0.000 1.014 11 T CA -2.878 59.194 62.100 -0.048 0.000 1.037 11 T CB 0.749 69.606 68.868 -0.019 0.000 1.006 11 T HN -0.359 7.986 8.240 0.176 0.000 0.468 12 P HA 0.117 4.644 4.420 0.179 0.000 0.272 12 P C -2.193 175.113 177.300 0.011 0.000 1.240 12 P CA -0.265 62.879 63.100 0.072 0.000 0.791 12 P CB 0.921 32.627 31.700 0.010 0.000 0.978 13 Q N -1.859 117.899 119.800 -0.070 0.000 2.443 13 Q HA 0.131 4.390 4.340 -0.135 0.000 0.258 13 Q C -1.944 173.699 176.000 -0.595 0.000 0.967 13 Q CA -0.692 55.005 55.803 -0.176 0.000 0.951 13 Q CB 1.658 30.386 28.738 -0.017 0.000 1.459 13 Q HN -0.163 8.058 8.270 -0.081 0.000 0.415 14 K N 2.100 122.204 120.400 -0.493 0.000 2.138 14 K HA 0.041 3.831 4.320 -0.883 0.000 0.251 14 K C -0.134 176.062 176.600 -0.674 0.000 1.015 14 K CA -0.253 55.646 56.287 -0.647 0.000 0.917 14 K CB 0.697 33.040 32.500 -0.262 0.000 1.021 14 K HN 0.158 8.243 8.250 -0.274 0.000 0.485 15 F N 0.044 120.032 119.950 0.063 0.000 2.564 15 F HA 0.183 4.741 4.527 0.051 0.000 0.361 15 F C -0.332 175.514 175.800 0.076 0.000 1.161 15 F CA -1.131 56.909 58.000 0.066 0.000 1.198 15 F CB 0.174 39.221 39.000 0.077 0.000 1.424 15 F HN 0.120 8.224 8.300 -0.326 0.000 0.517 16 K N 4.319 124.815 120.400 0.160 0.000 2.778 16 K HA 0.151 4.559 4.320 0.147 0.000 0.238 16 K C -0.901 175.763 176.600 0.107 0.000 1.233 16 K CA -0.099 56.260 56.287 0.121 0.000 1.195 16 K CB -0.811 31.727 32.500 0.063 0.000 1.743 16 K HN 0.355 8.676 8.250 0.118 0.000 0.418 17 E N 1.453 121.726 120.200 0.122 0.000 2.539 17 E HA 0.075 4.463 4.350 0.063 0.000 0.332 17 E C -1.793 174.839 176.600 0.055 0.000 0.910 17 E CA 0.170 56.617 56.400 0.078 0.000 0.785 17 E CB 0.780 30.522 29.700 0.071 0.000 1.406 17 E HN -0.226 8.174 8.360 0.162 0.057 0.391 18 K N 4.086 124.504 120.400 0.030 0.000 2.512 18 K HA 0.320 4.625 4.320 -0.024 0.000 0.263 18 K C -1.527 175.062 176.600 -0.019 0.000 0.966 18 K CA -1.575 54.703 56.287 -0.014 0.000 0.851 18 K CB 2.589 35.058 32.500 -0.052 0.000 1.395 18 K HN -0.181 8.092 8.250 0.038 0.000 0.440 19 T N -0.660 113.870 114.554 -0.039 0.000 2.875 19 T HA 0.127 4.466 4.350 -0.017 0.000 0.284 19 T C 1.167 175.843 174.700 -0.040 0.000 0.995 19 T CA -1.833 60.248 62.100 -0.031 0.000 1.060 19 T CB 1.411 70.260 68.868 -0.031 0.000 0.967 19 T HN 0.108 8.315 8.240 -0.056 0.000 0.476 20 A N 7.592 130.397 122.820 -0.025 0.000 1.971 20 A HA -0.339 3.968 4.320 -0.021 0.000 0.222 20 A C 1.757 179.320 177.584 -0.036 0.000 1.182 20 A CA 3.123 55.146 52.037 -0.024 0.000 0.649 20 A CB -0.419 18.574 19.000 -0.011 0.000 0.818 20 A HN 0.772 8.913 8.150 -0.016 0.000 0.458 21 E N -2.447 117.731 120.200 -0.037 0.000 2.047 21 E HA -0.377 3.954 4.350 -0.033 0.000 0.191 21 E C 2.373 178.936 176.600 -0.062 0.000 0.987 21 E CA 2.832 59.208 56.400 -0.040 0.000 0.799 21 E CB -0.245 29.435 29.700 -0.034 0.000 0.752 21 E HN -0.312 8.008 8.360 -0.032 0.021 0.449 22 Q N -0.822 118.930 119.800 -0.081 0.000 2.016 22 Q HA -0.328 3.948 4.340 -0.106 0.000 0.200 22 Q C 2.571 178.462 176.000 -0.183 0.000 0.978 22 Q CA 2.853 58.583 55.803 -0.122 0.000 0.833 22 Q CB 0.064 28.723 28.738 -0.131 0.000 0.895 22 Q HN -0.536 7.611 8.270 -0.070 0.080 0.427 23 L N -0.891 120.221 121.223 -0.184 0.000 1.970 23 L HA -0.446 3.634 4.340 -0.433 0.000 0.212 23 L C 1.702 178.478 176.870 -0.157 0.000 1.071 23 L CA 3.097 57.798 54.840 -0.233 0.000 0.751 23 L CB -0.338 41.652 42.059 -0.114 0.000 0.889 23 L HN 0.342 8.491 8.230 -0.135 0.000 0.432 24 R N -2.181 118.272 120.500 -0.078 0.000 2.204 24 R HA -0.427 3.904 4.340 -0.015 0.000 0.253 24 R C 2.191 178.467 176.300 -0.039 0.000 1.172 24 R CA 3.133 59.211 56.100 -0.038 0.000 0.994 24 R CB -0.328 29.958 30.300 -0.024 0.000 0.874 24 R HN -0.090 8.139 8.270 -0.068 0.000 0.462 25 V N -0.948 118.923 119.914 -0.072 0.000 2.326 25 V HA -0.298 3.814 4.120 -0.013 0.000 0.238 25 V C 1.504 177.569 176.094 -0.048 0.000 1.038 25 V CA 2.816 65.088 62.300 -0.046 0.000 1.032 25 V CB -0.021 31.773 31.823 -0.048 0.000 0.675 25 V HN -0.595 7.368 8.190 -0.101 0.166 0.467 26 L N -1.263 119.859 121.223 -0.168 0.000 2.051 26 L HA -0.562 3.821 4.340 0.071 0.000 0.214 26 L C 2.351 179.127 176.870 -0.157 0.000 1.076 26 L CA 3.883 58.576 54.840 -0.246 0.000 0.758 26 L CB -0.938 40.590 42.059 -0.885 0.000 0.890 26 L HN -0.255 7.838 8.230 -0.227 0.000 0.433 27 Q N -1.338 118.392 119.800 -0.116 0.000 2.124 27 Q HA -0.328 4.290 4.340 0.463 0.000 0.202 27 Q C 2.411 178.502 176.000 0.152 0.000 0.977 27 Q CA 3.303 59.217 55.803 0.185 0.000 0.850 27 Q CB -0.200 28.632 28.738 0.157 0.000 0.901 27 Q HN 0.440 8.462 8.270 -0.228 0.111 0.429 28 A N -2.336 120.532 122.820 0.079 0.000 2.119 28 A HA -0.120 4.244 4.320 0.072 0.000 0.217 28 A C 2.037 179.677 177.584 0.094 0.000 1.153 28 A CA 2.308 54.389 52.037 0.073 0.000 0.692 28 A CB -0.930 18.097 19.000 0.044 0.000 0.799 28 A HN -0.551 7.508 8.150 0.035 0.112 0.458 29 S N -0.473 115.310 115.700 0.140 0.000 2.433 29 S HA -0.098 4.467 4.470 0.158 0.000 0.216 29 S C 1.500 176.233 174.600 0.222 0.000 1.031 29 S CA 2.426 60.755 58.200 0.214 0.000 0.931 29 S CB 0.499 63.912 63.200 0.356 0.000 0.875 29 S HN -0.422 7.793 8.310 0.130 0.173 0.553 30 F N 4.185 124.088 119.950 -0.078 0.000 2.135 30 F HA -0.350 4.234 4.527 -0.127 -0.134 0.300 30 F C 1.658 177.417 175.800 -0.068 0.000 1.074 30 F CA 3.355 61.130 58.000 -0.376 0.000 1.262 30 F CB -0.132 38.351 39.000 -0.862 0.000 1.013 30 F HN 0.317 8.684 8.300 0.112 0.000 0.489 31 L N -2.455 118.718 121.223 -0.082 0.000 1.970 31 L HA -0.566 3.602 4.340 -0.288 0.000 0.212 31 L C 2.232 178.999 176.870 -0.172 0.000 1.071 31 L CA 2.840 57.588 54.840 -0.152 0.000 0.751 31 L CB -0.648 41.421 42.059 0.017 0.000 0.889 31 L HN -0.666 7.621 8.230 0.132 0.022 0.432 32 N N -1.578 117.087 118.700 -0.058 0.000 2.069 32 N HA -0.216 4.500 4.740 -0.039 0.000 0.191 32 N C 0.679 176.156 175.510 -0.055 0.000 1.031 32 N CA 2.210 55.239 53.050 -0.034 0.000 0.852 32 N CB 0.428 38.926 38.487 0.017 0.000 1.018 32 N HN -0.396 7.982 8.380 -0.004 0.000 0.423 33 S N -1.245 114.434 115.700 -0.035 0.000 2.539 33 S HA 0.227 4.664 4.470 -0.055 0.000 0.235 33 S C -0.321 174.251 174.600 -0.046 0.000 1.326 33 S CA -0.970 57.221 58.200 -0.015 0.000 1.183 33 S CB 0.846 64.088 63.200 0.071 0.000 1.073 33 S HN -0.366 7.950 8.310 0.010 0.000 0.480 34 S N 4.892 120.415 115.700 -0.295 0.000 2.380 34 S HA -0.324 3.404 4.470 -1.471 -0.140 0.229 34 S C -0.313 174.371 174.600 0.141 0.000 1.043 34 S CA 2.743 60.638 58.200 -0.508 0.000 1.038 34 S CB 0.269 63.228 63.200 -0.402 0.000 0.872 34 S HN 0.269 8.411 8.310 -0.280 0.000 0.456 35 V N -2.750 117.245 119.914 0.136 0.000 2.432 35 V HA 0.034 4.305 4.120 0.252 0.000 0.275 35 V C -0.954 175.246 176.094 0.176 0.000 1.043 35 V CA -0.834 61.577 62.300 0.185 0.000 0.925 35 V CB 0.698 32.575 31.823 0.089 0.000 0.985 35 V HN -0.945 7.257 8.190 0.040 0.012 0.466 36 L N 6.295 127.589 121.223 0.118 0.000 2.397 36 L HA 0.128 4.400 4.340 -0.115 0.000 0.271 36 L C 0.108 176.939 176.870 -0.065 0.000 1.148 36 L CA 0.036 54.804 54.840 -0.119 0.000 0.825 36 L CB 0.928 42.724 42.059 -0.439 0.000 1.117 36 L HN 0.126 8.457 8.230 0.168 0.000 0.456 37 T N -1.906 112.606 114.554 -0.070 0.000 2.932 37 T HA 0.338 4.671 4.350 -0.029 0.000 0.289 37 T C 0.348 175.015 174.700 -0.055 0.000 1.039 37 T CA -2.533 59.543 62.100 -0.041 0.000 1.024 37 T CB 3.114 71.973 68.868 -0.015 0.000 1.090 37 T HN -0.334 7.853 8.240 -0.089 0.000 0.496 38 D N 2.431 122.808 120.400 -0.039 0.000 2.203 38 D HA -0.467 4.144 4.640 -0.048 0.000 0.199 38 D C 1.439 177.716 176.300 -0.039 0.000 0.997 38 D CA 3.303 57.279 54.000 -0.039 0.000 0.863 38 D CB -0.380 40.404 40.800 -0.026 0.000 0.928 38 D HN 0.641 8.994 8.370 -0.028 0.000 0.458 39 E N 0.454 120.636 120.200 -0.031 0.000 2.011 39 E HA -0.267 4.069 4.350 -0.024 0.000 0.191 39 E C 1.785 178.367 176.600 -0.030 0.000 0.980 39 E CA 2.474 58.859 56.400 -0.024 0.000 0.814 39 E CB -0.124 29.568 29.700 -0.013 0.000 0.775 39 E HN -0.172 8.149 8.360 -0.026 0.024 0.454 40 E N 0.469 120.652 120.200 -0.027 0.000 2.147 40 E HA -0.363 3.986 4.350 -0.002 0.000 0.199 40 E C 2.192 178.754 176.600 -0.063 0.000 1.005 40 E CA 2.603 58.989 56.400 -0.024 0.000 0.810 40 E CB -0.363 29.334 29.700 -0.004 0.000 0.736 40 E HN -0.719 7.629 8.360 -0.020 0.000 0.460 41 L N -1.856 119.305 121.223 -0.104 0.000 1.990 41 L HA -0.472 3.749 4.340 -0.197 0.000 0.213 41 L C 1.559 178.379 176.870 -0.084 0.000 1.072 41 L CA 3.471 58.232 54.840 -0.133 0.000 0.755 41 L CB -0.327 41.657 42.059 -0.125 0.000 0.889 41 L HN 0.579 8.631 8.230 -0.094 0.121 0.432 42 N N -1.718 116.946 118.700 -0.060 0.000 2.007 42 N HA -0.414 4.296 4.740 -0.050 0.000 0.197 42 N C 2.390 177.877 175.510 -0.037 0.000 1.050 42 N CA 3.339 56.362 53.050 -0.046 0.000 0.856 42 N CB -0.545 37.921 38.487 -0.035 0.000 1.050 42 N HN -0.484 7.862 8.380 -0.057 0.000 0.423 43 R N -0.453 120.031 120.500 -0.027 0.000 2.159 43 R HA -0.389 3.942 4.340 -0.015 0.000 0.249 43 R C 2.641 178.931 176.300 -0.017 0.000 1.136 43 R CA 3.235 59.326 56.100 -0.016 0.000 0.951 43 R CB -0.165 30.133 30.300 -0.003 0.000 0.876 43 R HN -0.708 7.546 8.270 -0.026 0.000 0.440 44 L N -2.476 118.736 121.223 -0.017 0.000 2.083 44 L HA -0.262 4.213 4.340 -0.003 -0.137 0.209 44 L C 2.475 179.322 176.870 -0.039 0.000 1.083 44 L CA 2.559 57.390 54.840 -0.015 0.000 0.752 44 L CB -0.575 41.484 42.059 0.001 0.000 0.899 44 L HN -0.225 7.993 8.230 -0.021 0.000 0.433 45 R N -1.483 118.987 120.500 -0.050 0.000 2.159 45 R HA -0.396 3.904 4.340 -0.067 0.000 0.237 45 R C 1.381 177.652 176.300 -0.049 0.000 1.131 45 R CA 3.299 59.364 56.100 -0.057 0.000 0.982 45 R CB -0.080 30.186 30.300 -0.058 0.000 0.868 45 R HN 0.232 8.351 8.270 -0.052 0.120 0.453 46 A N -3.479 119.317 122.820 -0.039 0.000 2.014 46 A HA 0.038 4.337 4.320 -0.036 0.000 0.210 46 A C 1.172 178.737 177.584 -0.032 0.000 1.188 46 A CA 1.704 53.721 52.037 -0.033 0.000 0.731 46 A CB -0.112 18.873 19.000 -0.026 0.000 0.858 46 A HN -0.527 7.449 8.150 -0.035 0.154 0.464 47 Q N -2.836 116.946 119.800 -0.030 0.000 1.994 47 Q HA -0.173 4.152 4.340 -0.025 0.000 0.198 47 Q C 2.228 178.203 176.000 -0.042 0.000 0.976 47 Q CA 2.524 58.310 55.803 -0.029 0.000 0.828 47 Q CB 0.574 29.300 28.738 -0.019 0.000 0.894 47 Q HN -0.360 7.800 8.270 -0.028 0.093 0.432 48 T N -6.406 108.115 114.554 -0.054 0.000 3.085 48 T HA -0.077 4.226 4.350 -0.078 0.000 0.263 48 T C 0.445 175.102 174.700 -0.072 0.000 1.127 48 T CA 0.840 62.895 62.100 -0.076 0.000 1.103 48 T CB 0.638 69.444 68.868 -0.104 0.000 0.921 48 T HN -0.000 8.102 8.240 -0.048 0.108 0.510 49 K N -3.554 116.809 120.400 -0.061 0.000 3.088 49 K HA -0.410 3.996 4.320 -0.052 -0.117 0.273 49 K C -0.950 175.607 176.600 -0.072 0.000 1.111 49 K CA 1.054 57.306 56.287 -0.058 0.000 0.803 49 K CB -3.089 29.381 32.500 -0.049 0.000 1.226 49 K HN -0.190 7.866 8.250 -0.054 0.161 0.485 50 L N -2.949 118.222 121.223 -0.088 0.000 2.492 50 L HA 0.197 4.470 4.340 -0.113 0.000 0.263 50 L C -0.674 176.126 176.870 -0.117 0.000 1.062 50 L CA -1.642 53.129 54.840 -0.114 0.000 0.817 50 L CB 2.302 44.279 42.059 -0.137 0.000 1.441 50 L HN -0.823 7.318 8.230 -0.084 0.039 0.493 51 T N -3.794 110.666 114.554 -0.157 0.000 2.899 51 T HA 0.088 4.370 4.350 -0.112 0.000 0.284 51 T C 1.024 175.645 174.700 -0.132 0.000 1.004 51 T CA -1.173 60.840 62.100 -0.145 0.000 1.043 51 T CB 1.922 70.683 68.868 -0.179 0.000 1.013 51 T HN 0.043 8.161 8.240 -0.203 0.000 0.518 52 R N 2.852 123.291 120.500 -0.102 0.000 2.105 52 R HA -0.381 3.905 4.340 -0.089 0.000 0.239 52 R C 1.920 178.177 176.300 -0.071 0.000 1.135 52 R CA 3.585 59.634 56.100 -0.085 0.000 0.967 52 R CB -0.958 29.299 30.300 -0.072 0.000 0.861 52 R HN 0.586 8.799 8.270 -0.094 0.000 0.442 53 R N -1.355 119.100 120.500 -0.075 0.000 2.081 53 R HA -0.272 4.077 4.340 0.015 0.000 0.235 53 R C 2.391 178.685 176.300 -0.010 0.000 1.131 53 R CA 3.542 59.630 56.100 -0.021 0.000 0.960 53 R CB -0.504 29.793 30.300 -0.006 0.000 0.856 53 R HN 0.364 8.567 8.270 -0.095 0.011 0.436 54 E N -0.114 119.957 120.200 -0.215 0.000 2.023 54 E HA -0.388 3.729 4.350 -0.387 0.000 0.196 54 E C 2.237 178.861 176.600 0.041 0.000 1.003 54 E CA 3.251 59.467 56.400 -0.306 0.000 0.809 54 E CB -0.085 29.292 29.700 -0.540 0.000 0.755 54 E HN -0.828 7.370 8.360 -0.270 0.000 0.449 55 I N -0.376 120.197 120.570 0.006 0.000 2.069 55 I HA -0.633 3.645 4.170 0.180 0.000 0.237 55 I C 1.726 177.979 176.117 0.226 0.000 1.053 55 I CA 4.398 65.764 61.300 0.109 0.000 1.311 55 I CB -0.283 37.697 38.000 -0.034 0.000 1.030 55 I HN -0.223 7.939 8.210 -0.079 0.000 0.398 56 D N -0.629 119.807 120.400 0.059 0.000 2.127 56 D HA -0.517 4.103 4.640 -0.033 0.000 0.190 56 D C 1.880 178.320 176.300 0.234 0.000 1.000 56 D CA 4.062 58.106 54.000 0.074 0.000 0.839 56 D CB -0.141 40.674 40.800 0.025 0.000 0.955 56 D HN -0.501 7.864 8.370 -0.008 0.000 0.446 57 A N -0.406 122.560 122.820 0.243 0.000 1.927 57 A HA -0.331 4.110 4.320 0.201 0.000 0.220 57 A C 1.568 179.328 177.584 0.292 0.000 1.185 57 A CA 2.961 55.160 52.037 0.271 0.000 0.639 57 A CB -0.553 18.676 19.000 0.380 0.000 0.820 57 A HN -0.192 8.082 8.150 0.206 0.000 0.451 58 W N -0.325 121.091 121.300 0.195 0.000 2.353 58 W HA -0.380 4.326 4.660 0.078 0.000 0.319 58 W C 1.617 178.173 176.519 0.062 0.000 1.207 58 W CA 4.059 61.482 57.345 0.129 0.000 1.291 58 W CB 0.003 29.551 29.460 0.146 0.000 1.159 58 W HN -0.130 8.272 8.180 0.527 0.094 0.478 59 F N -3.125 116.952 119.950 0.212 0.000 2.115 59 F HA -0.585 3.755 4.527 -0.312 0.000 0.300 59 F C 2.420 178.135 175.800 -0.142 0.000 1.092 59 F CA 3.822 61.841 58.000 0.031 0.000 1.245 59 F CB -0.730 38.498 39.000 0.380 0.000 0.995 59 F HN 0.074 9.042 8.300 1.113 0.000 0.481 60 T N 0.698 115.347 114.554 0.157 0.000 2.569 60 T HA -0.433 4.003 4.350 0.142 0.000 0.263 60 T C 1.996 176.638 174.700 -0.097 0.000 1.074 60 T CA 3.976 66.119 62.100 0.071 0.000 1.176 60 T CB -0.507 68.412 68.868 0.084 0.000 0.863 60 T HN -0.363 8.019 8.240 0.252 0.010 0.410 61 E N 1.654 121.755 120.200 -0.165 0.000 2.086 61 E HA -0.514 3.750 4.350 -0.144 0.000 0.205 61 E C 2.130 178.504 176.600 -0.377 0.000 1.027 61 E CA 2.887 59.145 56.400 -0.237 0.000 0.830 61 E CB -0.565 28.985 29.700 -0.249 0.000 0.751 61 E HN -0.600 7.701 8.360 -0.098 0.000 0.456 62 K N -0.984 118.974 120.400 -0.736 0.000 2.071 62 K HA -0.407 3.418 4.320 -0.826 0.000 0.217 62 K C 2.293 178.651 176.600 -0.404 0.000 1.054 62 K CA 2.725 58.444 56.287 -0.946 0.000 0.937 62 K CB -0.401 30.817 32.500 -2.138 0.000 0.719 62 K HN -0.229 7.484 8.250 -0.899 -0.002 0.454 63 K N -2.194 118.119 120.400 -0.145 0.000 2.071 63 K HA -0.440 4.057 4.320 0.294 0.000 0.217 63 K C 2.452 179.055 176.600 0.005 0.000 1.054 63 K CA 3.268 59.621 56.287 0.110 0.000 0.937 63 K CB -0.381 32.196 32.500 0.129 0.000 0.719 63 K HN -0.402 7.717 8.250 -0.218 0.000 0.454 64 K N -1.673 118.694 120.400 -0.054 0.000 2.059 64 K HA -0.360 3.945 4.320 -0.026 0.000 0.212 64 K C 2.168 178.734 176.600 -0.056 0.000 1.050 64 K CA 2.914 59.170 56.287 -0.051 0.000 0.927 64 K CB -0.445 32.013 32.500 -0.069 0.000 0.714 64 K HN -0.323 7.806 8.250 -0.081 0.072 0.447 65 S N -1.453 114.189 115.700 -0.098 0.000 2.380 65 S HA -0.295 4.131 4.470 -0.074 0.000 0.229 65 S C 2.384 176.962 174.600 -0.037 0.000 1.043 65 S CA 2.873 61.022 58.200 -0.085 0.000 1.038 65 S CB -0.377 62.740 63.200 -0.138 0.000 0.872 65 S HN -0.149 7.979 8.310 -0.152 0.091 0.456 66 K N 0.312 120.706 120.400 -0.011 0.000 2.057 66 K HA -0.307 4.021 4.320 0.013 0.000 0.207 66 K C 1.325 177.927 176.600 0.004 0.000 1.049 66 K CA 2.438 58.733 56.287 0.014 0.000 0.931 66 K CB -0.181 32.346 32.500 0.046 0.000 0.714 66 K HN -0.449 7.688 8.250 -0.010 0.106 0.440 67 A N -2.204 120.615 122.820 -0.001 0.000 1.985 67 A HA -0.249 4.072 4.320 0.001 0.000 0.223 67 A C 0.430 178.010 177.584 -0.005 0.000 1.189 67 A CA 1.869 53.904 52.037 -0.003 0.000 0.658 67 A CB -0.484 18.512 19.000 -0.008 0.000 0.820 67 A HN -0.691 7.365 8.150 -0.002 0.094 0.464 68 L N -2.156 119.062 121.223 -0.010 0.000 2.490 68 L HA -0.113 4.222 4.340 -0.009 0.000 0.274 68 L C -0.232 176.635 176.870 -0.005 0.000 1.201 68 L CA -0.792 54.042 54.840 -0.009 0.000 0.869 68 L CB 0.439 42.490 42.059 -0.013 0.000 1.123 68 L HN -0.925 7.278 8.230 -0.014 0.019 0.484 69 K N 2.697 123.094 120.400 -0.004 0.000 2.046 69 K HA -0.219 4.100 4.320 -0.001 0.000 0.248 69 K C 0.022 176.621 176.600 -0.001 0.000 1.123 69 K CA 0.319 56.605 56.287 -0.002 0.000 1.145 69 K CB -2.061 30.438 32.500 -0.002 0.000 1.028 69 K HN 0.317 8.564 8.250 -0.005 0.000 0.354 70 E N 3.831 124.031 120.200 0.000 0.000 2.485 70 E HA -0.292 4.059 4.350 0.001 0.000 0.266 70 E C 0.142 176.743 176.600 0.002 0.000 1.137 70 E CA 0.027 56.428 56.400 0.002 0.000 1.010 70 E CB 0.511 30.214 29.700 0.004 0.000 0.986 70 E HN -0.184 8.166 8.360 0.001 0.010 0.460 71 E N 0.891 121.093 120.200 0.003 0.000 2.435 71 E HA -0.151 4.200 4.350 0.002 0.000 0.256 71 E C 0.136 176.738 176.600 0.003 0.000 1.245 71 E CA 0.139 56.541 56.400 0.002 0.000 0.989 71 E CB 0.482 30.183 29.700 0.003 0.000 0.983 71 E HN 0.160 8.522 8.360 0.003 0.000 0.480 72 K N -0.197 120.205 120.400 0.002 0.000 2.578 72 K HA -0.279 4.042 4.320 0.001 0.000 0.279 72 K C -0.017 176.585 176.600 0.002 0.000 0.983 72 K CA 1.273 57.561 56.287 0.002 0.000 1.078 72 K CB 0.057 32.558 32.500 0.002 0.000 0.852 72 K HN 0.143 8.394 8.250 0.002 0.000 0.490 73 M N 2.505 122.106 119.600 0.002 0.000 2.573 73 M HA 0.107 4.589 4.480 0.003 0.000 0.309 73 M C -1.231 175.070 176.300 0.002 0.000 1.202 73 M CA -0.644 54.657 55.300 0.002 0.000 0.975 73 M CB 1.813 34.414 32.600 0.001 0.000 1.600 73 M HN -0.255 8.036 8.290 0.001 0.000 0.479 74 E N 1.943 122.144 120.200 0.002 0.000 2.092 74 E HA 0.019 4.370 4.350 0.002 0.000 0.271 74 E C -0.118 176.483 176.600 0.001 0.000 0.919 74 E CA -0.604 55.797 56.400 0.002 0.000 0.760 74 E CB 0.445 30.146 29.700 0.002 0.000 1.106 74 E HN 0.205 8.566 8.360 0.002 0.000 0.408 75 I N 3.036 123.606 120.570 0.000 0.000 2.439 75 I HA -0.128 4.042 4.170 -0.000 0.000 0.251 75 I C -0.058 176.059 176.117 -0.000 0.000 1.139 75 I CA 0.238 61.538 61.300 -0.000 0.000 1.438 75 I CB 0.078 38.078 38.000 -0.000 0.000 1.085 75 I HN 0.292 8.503 8.210 0.001 0.000 0.427 76 D N 0.609 121.010 120.400 0.000 0.000 2.660 76 D HA -0.181 4.459 4.640 0.000 0.000 0.253 76 D C -0.602 175.698 176.300 0.000 0.000 1.256 76 D CA 1.042 55.042 54.000 0.001 0.000 0.914 76 D CB 0.515 41.316 40.800 0.001 0.000 1.137 76 D HN -0.361 7.992 8.370 0.001 0.018 0.542 77 E N 4.729 124.929 120.200 -0.000 0.000 2.344 77 E HA -0.120 4.230 4.350 -0.001 0.000 0.270 77 E C 0.290 176.890 176.600 0.000 0.000 1.021 77 E CA 0.018 56.418 56.400 -0.000 0.000 0.887 77 E CB 1.000 30.700 29.700 -0.001 0.000 0.997 77 E HN -0.042 8.318 8.360 -0.000 0.000 0.429 78 S N 3.572 119.272 115.700 0.000 0.000 2.810 78 S HA -0.247 4.223 4.470 0.001 0.000 0.329 78 S C -0.211 174.390 174.600 0.001 0.000 1.231 78 S CA 0.974 59.175 58.200 0.001 0.000 1.042 78 S CB 0.294 63.495 63.200 0.000 0.000 0.756 78 S HN 0.197 8.507 8.310 -0.000 0.000 0.504 79 N N 4.606 123.307 118.700 0.001 0.000 2.453 79 N HA -0.143 4.597 4.740 0.001 0.000 0.253 79 N C -0.774 174.737 175.510 0.001 0.000 1.252 79 N CA 0.298 53.349 53.050 0.001 0.000 0.917 79 N CB 0.290 38.777 38.487 0.001 0.000 1.117 79 N HN -0.001 8.380 8.380 0.001 0.000 0.442 80 A N 1.120 123.941 122.820 0.001 0.000 2.326 80 A HA 0.151 4.471 4.320 0.001 0.000 0.303 80 A C -0.241 177.344 177.584 0.001 0.000 1.164 80 A CA -0.342 51.695 52.037 0.001 0.000 0.929 80 A CB 0.603 19.603 19.000 0.000 0.000 1.363 80 A HN -0.050 8.101 8.150 0.001 0.000 0.498 81 G N -1.811 106.989 108.800 0.001 0.000 2.949 81 G HA2 0.647 4.608 3.960 0.001 0.000 0.285 81 G HA3 0.647 4.608 3.960 0.001 0.000 0.285 81 G C -1.754 173.147 174.900 0.001 0.000 1.395 81 G CA -0.395 44.705 45.100 0.001 0.000 0.901 81 G HN 0.507 8.798 8.290 0.001 0.000 0.519 82 S N -1.274 114.427 115.700 0.001 0.000 2.752 82 S HA 0.660 5.131 4.470 0.001 0.000 0.284 82 S C -1.190 173.411 174.600 0.001 0.000 1.189 82 S CA -0.323 57.877 58.200 0.001 0.000 0.835 82 S CB 2.317 65.517 63.200 0.001 0.000 1.192 82 S HN 0.454 8.765 8.310 0.001 0.000 0.506 83 S N -0.883 114.818 115.700 0.001 0.000 2.565 83 S HA 0.562 5.032 4.470 0.001 0.000 0.269 83 S C -2.021 172.580 174.600 0.001 0.000 1.153 83 S CA -0.460 57.740 58.200 0.001 0.000 0.835 83 S CB 0.691 63.892 63.200 0.001 0.000 1.122 83 S HN 0.478 8.788 8.310 0.001 0.000 0.462 84 S N 1.427 117.127 115.700 0.001 0.000 2.740 84 S HA 0.900 5.371 4.470 0.000 0.000 0.300 84 S C -1.789 172.812 174.600 0.000 0.000 1.147 84 S CA -1.350 56.850 58.200 0.000 0.000 0.871 84 S CB 2.776 65.976 63.200 0.000 0.000 1.173 84 S HN 0.328 8.638 8.310 0.001 0.000 0.510 85 G N 0.408 109.209 108.800 0.000 0.000 3.247 85 G HA2 -0.032 3.928 3.960 0.000 0.000 0.243 85 G HA3 -0.032 3.928 3.960 0.000 0.000 0.243 85 G C -2.773 172.127 174.900 0.000 0.000 3.838 85 G CA -0.285 44.815 45.100 0.000 0.000 0.438 85 G HN 0.070 8.361 8.290 0.000 0.000 0.304 86 P HA 0.366 4.786 4.420 0.000 0.000 0.282 86 P C -1.153 176.147 177.300 0.000 0.000 1.286 86 P CA -0.517 62.583 63.100 0.000 0.000 0.777 86 P CB 0.970 32.671 31.700 0.000 0.000 1.184 87 S N -1.754 113.946 115.700 0.000 0.000 2.685 87 S HA 0.620 5.090 4.470 0.000 0.000 0.282 87 S C -1.310 173.290 174.600 0.000 0.000 1.159 87 S CA -0.455 57.745 58.200 0.000 0.000 0.833 87 S CB 2.060 65.260 63.200 0.000 0.000 1.151 87 S HN 0.285 8.595 8.310 0.000 0.000 0.485 88 S N -0.329 115.371 115.700 0.000 0.000 2.611 88 S HA 0.604 5.075 4.470 0.000 0.000 0.270 88 S C -1.857 172.743 174.600 0.000 0.000 1.131 88 S CA -0.286 57.914 58.200 0.000 0.000 0.826 88 S CB 1.263 64.463 63.200 0.000 0.000 1.095 88 S HN 0.649 8.959 8.310 0.000 0.000 0.461 89 G N 0.000 108.800 108.800 0.000 0.000 5.446 89 G HA2 0.000 nan 3.960 nan 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 89 G CA 0.000 45.100 45.100 0.000 0.000 0.502 89 G HN 0.000 8.290 8.290 0.000 0.000 0.925