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 2jx3_1_A DATA FIRST_RESID 1 DATA SEQUENCE FTIAQGKGQK LCEIERIHFF LSKKKTDELR NLHKLLYNRP GTVSSLKKNV DATA SEQUENCE GQFSGFPFEK GSVQYKKKEE MLKKFRNAML KSICEVLDLE RSGVNSELVK DATA SEQUENCE RILNFLMHPK 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 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 1 F C 0.000 175.801 175.800 0.001 0.000 0.967 1 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 1 F CB 0.000 39.000 39.000 0.001 0.000 1.145 2 T N 1.357 115.746 114.554 -0.274 0.000 4.487 2 T HA 0.264 4.214 4.350 -0.668 0.000 0.232 2 T C -1.285 173.349 174.700 -0.111 0.000 0.941 2 T CA 0.042 61.922 62.100 -0.366 0.000 1.315 2 T CB 0.806 69.546 68.868 -0.214 0.000 0.851 2 T HN 0.164 8.446 8.240 0.070 0.000 0.559 3 I N 0.802 121.399 120.570 0.044 0.000 3.059 3 I HA -0.115 4.102 4.170 0.079 0.000 0.270 3 I C -1.123 175.017 176.117 0.040 0.000 1.238 3 I CA 0.711 62.076 61.300 0.107 0.000 1.478 3 I CB 0.532 38.680 38.000 0.248 0.000 1.097 3 I HN -0.229 8.084 8.210 0.171 0.000 0.455 4 A N -2.496 120.325 122.820 0.002 0.000 2.381 4 A HA 0.321 4.630 4.320 -0.017 0.000 0.299 4 A C -1.513 176.033 177.584 -0.064 0.000 1.049 4 A CA -0.354 51.673 52.037 -0.017 0.000 0.715 4 A CB 1.515 20.528 19.000 0.023 0.000 1.222 4 A HN -0.135 7.955 8.150 -0.039 0.038 0.428 5 Q N 1.017 120.786 119.800 -0.052 0.000 1.986 5 Q HA 0.075 4.373 4.340 -0.070 0.000 0.225 5 Q C -1.275 174.704 176.000 -0.035 0.000 0.836 5 Q CA 0.121 55.888 55.803 -0.061 0.000 1.008 5 Q CB 0.576 29.267 28.738 -0.079 0.000 1.253 5 Q HN 0.383 8.632 8.270 -0.036 0.000 0.415 6 G N 0.155 108.943 108.800 -0.021 0.000 3.355 6 G HA2 -0.097 3.856 3.960 -0.010 0.000 0.198 6 G HA3 -0.097 3.859 3.960 -0.007 0.000 0.198 6 G C -1.122 173.780 174.900 0.003 0.000 1.540 6 G CA 0.857 45.952 45.100 -0.009 0.000 0.796 6 G HN -0.317 7.961 8.290 -0.019 0.000 0.900 7 K N 3.011 123.416 120.400 0.009 0.000 2.477 7 K HA -0.132 4.212 4.320 0.039 0.000 0.275 7 K C 1.838 178.448 176.600 0.017 0.000 1.054 7 K CA 0.212 56.513 56.287 0.024 0.000 1.135 7 K CB 0.196 32.711 32.500 0.026 0.000 0.854 7 K HN -0.480 7.772 8.250 0.002 0.000 0.484 8 G N 4.345 113.157 108.800 0.021 0.000 2.574 8 G HA2 -0.285 3.680 3.960 0.008 0.000 0.220 8 G HA3 -0.285 3.680 3.960 0.010 0.000 0.220 8 G C -0.843 174.061 174.900 0.007 0.000 1.173 8 G CA 1.605 46.711 45.100 0.011 0.000 0.772 8 G HN 0.673 8.982 8.290 0.031 0.000 0.585 9 Q N -1.940 117.864 119.800 0.007 0.000 3.429 9 Q HA 0.168 4.677 4.340 0.006 -0.166 0.237 9 Q C -1.053 174.955 176.000 0.014 0.000 0.932 9 Q CA -1.569 54.238 55.803 0.007 0.000 0.731 9 Q CB -0.182 28.557 28.738 0.001 0.000 1.383 9 Q HN -0.203 8.074 8.270 0.011 0.000 0.446 10 K N 3.264 123.668 120.400 0.005 0.000 2.181 10 K HA -0.139 4.199 4.320 0.030 0.000 0.239 10 K C -0.113 176.473 176.600 -0.024 0.000 1.073 10 K CA -0.244 56.043 56.287 0.000 0.000 0.839 10 K CB 0.552 33.042 32.500 -0.016 0.000 1.116 10 K HN -0.335 7.915 8.250 -0.000 0.000 0.518 11 L N -0.953 120.232 121.223 -0.063 0.000 2.351 11 L HA -0.220 4.125 4.340 0.009 0.000 0.220 11 L C 1.420 178.191 176.870 -0.166 0.000 1.127 11 L CA 2.741 57.534 54.840 -0.078 0.000 0.786 11 L CB -1.214 40.729 42.059 -0.192 0.000 0.914 11 L HN 0.494 8.676 8.230 -0.081 0.000 0.443 12 C N -3.533 115.591 119.300 -0.294 0.000 2.512 12 C HA -0.302 3.066 4.460 -1.820 0.000 0.276 12 C C 1.111 175.837 174.990 -0.440 0.000 1.368 12 C CA 0.143 58.702 59.018 -0.764 0.000 1.755 12 C CB -0.403 27.123 27.740 -0.356 0.000 2.008 12 C HN -0.166 7.907 8.230 -0.167 0.056 0.511 13 E N 0.035 120.156 120.200 -0.131 0.000 2.014 13 E HA -0.171 4.189 4.350 0.016 0.000 0.190 13 E C 1.095 177.742 176.600 0.079 0.000 0.980 13 E CA 1.972 58.371 56.400 -0.002 0.000 0.807 13 E CB 0.347 30.049 29.700 0.003 0.000 0.770 13 E HN -0.537 7.639 8.360 -0.106 0.120 0.451 14 I N -1.417 119.202 120.570 0.082 0.000 3.269 14 I HA -0.287 3.937 4.170 0.091 0.000 0.290 14 I C 0.291 176.542 176.117 0.224 0.000 1.217 14 I CA 0.914 62.290 61.300 0.126 0.000 1.384 14 I CB -0.911 37.163 38.000 0.123 0.000 1.476 14 I HN -0.696 7.544 8.210 0.050 0.000 0.566 15 E N 8.168 128.487 120.200 0.198 0.000 2.085 15 E HA -0.450 4.081 4.350 0.301 0.000 0.194 15 E C 2.194 178.960 176.600 0.276 0.000 0.994 15 E CA 4.086 60.625 56.400 0.231 0.000 0.801 15 E CB -0.107 29.670 29.700 0.129 0.000 0.743 15 E HN 0.157 8.601 8.360 0.141 0.000 0.453 16 R N -1.822 118.823 120.500 0.241 0.000 2.075 16 R HA -0.256 4.301 4.340 0.362 0.000 0.230 16 R C 2.354 178.919 176.300 0.440 0.000 1.140 16 R CA 3.496 59.791 56.100 0.326 0.000 0.928 16 R CB -0.486 29.942 30.300 0.212 0.000 0.834 16 R HN 0.315 8.683 8.270 0.177 0.007 0.429 17 I N -2.436 118.353 120.570 0.364 0.000 2.252 17 I HA -0.416 4.043 4.170 0.482 0.000 0.245 17 I C 1.742 178.086 176.117 0.378 0.000 1.102 17 I CA 3.963 65.517 61.300 0.423 0.000 1.385 17 I CB -0.037 38.221 38.000 0.430 0.000 1.064 17 I HN -0.346 8.030 8.210 0.278 0.000 0.414 18 H N 0.838 120.042 119.070 0.223 0.000 2.387 18 H HA -0.371 4.313 4.556 0.114 -0.059 0.299 18 H C 2.048 177.486 175.328 0.183 0.000 1.090 18 H CA 2.821 58.966 56.048 0.162 0.000 1.332 18 H CB 0.736 30.582 29.762 0.140 0.000 1.386 18 H HN 0.406 8.820 8.280 0.410 0.112 0.516 19 F N 0.936 120.896 119.950 0.017 0.000 2.000 19 F HA -0.415 3.955 4.527 -0.261 0.000 0.295 19 F C 1.636 177.431 175.800 -0.008 0.000 1.159 19 F CA 2.694 60.638 58.000 -0.093 0.000 1.171 19 F CB -0.462 38.530 39.000 -0.013 0.000 0.971 19 F HN 0.053 8.478 8.300 0.415 0.124 0.479 20 F N -1.186 118.210 119.950 -0.922 0.000 2.214 20 F HA -0.430 3.276 4.527 -1.369 0.000 0.302 20 F C 2.188 177.720 175.800 -0.447 0.000 1.063 20 F CA 3.960 61.443 58.000 -0.861 0.000 1.319 20 F CB -0.263 38.554 39.000 -0.305 0.000 1.046 20 F HN -0.566 7.744 8.300 0.016 0.000 0.505 21 L N -2.210 118.978 121.223 -0.058 0.000 2.270 21 L HA -0.132 4.210 4.340 0.003 0.000 0.210 21 L C 1.485 178.303 176.870 -0.086 0.000 1.104 21 L CA 1.184 56.016 54.840 -0.015 0.000 0.804 21 L CB -1.020 41.091 42.059 0.087 0.000 0.937 21 L HN -0.588 7.497 8.230 0.000 0.145 0.450 22 S N -1.746 113.852 115.700 -0.171 0.000 2.462 22 S HA -0.352 4.060 4.470 -0.097 0.000 0.243 22 S C 0.532 175.044 174.600 -0.147 0.000 1.003 22 S CA 2.959 61.065 58.200 -0.155 0.000 0.970 22 S CB -0.385 62.702 63.200 -0.189 0.000 0.762 22 S HN 0.285 8.327 8.310 -0.229 0.131 0.510 23 K N 1.168 121.449 120.400 -0.198 0.000 2.994 23 K HA 0.088 4.329 4.320 -0.131 0.000 0.231 23 K C -1.378 175.161 176.600 -0.101 0.000 1.174 23 K CA -1.178 55.013 56.287 -0.160 0.000 1.221 23 K CB -0.695 31.660 32.500 -0.240 0.000 1.166 23 K HN -0.894 7.137 8.250 -0.261 0.062 0.453 24 K N 0.363 120.714 120.400 -0.081 0.000 2.380 24 K HA -0.192 4.097 4.320 -0.052 0.000 0.267 24 K C 0.009 176.571 176.600 -0.062 0.000 0.990 24 K CA 0.362 56.611 56.287 -0.064 0.000 0.946 24 K CB 0.474 32.933 32.500 -0.069 0.000 0.937 24 K HN -0.771 7.342 8.250 -0.084 0.087 0.491 25 K N 1.875 122.243 120.400 -0.053 0.000 2.328 25 K HA 0.234 4.525 4.320 -0.048 0.000 0.246 25 K C 0.873 177.445 176.600 -0.047 0.000 0.955 25 K CA -1.593 54.666 56.287 -0.046 0.000 0.817 25 K CB 2.150 34.629 32.500 -0.035 0.000 1.208 25 K HN -0.126 8.095 8.250 -0.048 0.000 0.432 26 T N 4.667 119.196 114.554 -0.042 0.000 2.597 26 T HA -0.450 3.869 4.350 -0.050 0.000 0.267 26 T C 1.442 176.125 174.700 -0.029 0.000 1.053 26 T CA 5.864 67.940 62.100 -0.039 0.000 1.165 26 T CB -0.539 68.310 68.868 -0.030 0.000 0.863 26 T HN 0.546 8.763 8.240 -0.039 0.000 0.427 27 D N -0.873 119.514 120.400 -0.020 0.000 2.092 27 D HA -0.228 4.408 4.640 -0.006 0.000 0.193 27 D C 2.358 178.651 176.300 -0.011 0.000 0.994 27 D CA 3.529 57.522 54.000 -0.011 0.000 0.828 27 D CB -0.106 40.689 40.800 -0.009 0.000 0.963 27 D HN 0.036 8.394 8.370 -0.021 0.000 0.450 28 E N 0.842 121.030 120.200 -0.019 0.000 2.049 28 E HA -0.293 4.045 4.350 -0.020 0.000 0.198 28 E C 2.325 178.914 176.600 -0.018 0.000 1.007 28 E CA 2.553 58.940 56.400 -0.022 0.000 0.809 28 E CB -0.429 29.253 29.700 -0.029 0.000 0.749 28 E HN 0.021 8.367 8.360 -0.022 0.000 0.450 29 L N -1.561 119.642 121.223 -0.033 0.000 2.129 29 L HA -0.324 3.996 4.340 -0.033 0.000 0.212 29 L C 2.499 179.377 176.870 0.014 0.000 1.087 29 L CA 3.069 57.883 54.840 -0.044 0.000 0.757 29 L CB -1.093 40.898 42.059 -0.114 0.000 0.896 29 L HN 0.633 8.719 8.230 -0.043 0.118 0.434 30 R N -0.596 119.909 120.500 0.008 0.000 2.080 30 R HA -0.450 3.913 4.340 0.038 0.000 0.236 30 R C 2.277 178.607 176.300 0.050 0.000 1.137 30 R CA 4.301 60.419 56.100 0.031 0.000 0.943 30 R CB -0.155 30.154 30.300 0.016 0.000 0.846 30 R HN 0.134 8.269 8.270 -0.008 0.131 0.431 31 N N -1.306 117.414 118.700 0.033 0.000 2.207 31 N HA -0.182 4.589 4.740 0.052 0.000 0.182 31 N C 2.162 177.674 175.510 0.004 0.000 1.020 31 N CA 2.849 55.918 53.050 0.031 0.000 0.858 31 N CB -0.299 38.202 38.487 0.023 0.000 0.991 31 N HN -0.596 7.795 8.380 0.019 0.000 0.427 32 L N 0.535 121.757 121.223 -0.003 0.000 1.994 32 L HA -0.426 3.834 4.340 -0.132 0.000 0.208 32 L C 2.145 179.051 176.870 0.061 0.000 1.071 32 L CA 3.769 58.595 54.840 -0.023 0.000 0.745 32 L CB 0.095 42.164 42.059 0.017 0.000 0.892 32 L HN 0.357 8.589 8.230 0.004 0.000 0.431 33 H N -2.814 116.260 119.070 0.006 0.000 2.502 33 H HA -0.143 4.510 4.556 0.161 0.000 0.283 33 H C 2.087 177.465 175.328 0.084 0.000 1.015 33 H CA 3.425 59.525 56.048 0.087 0.000 1.298 33 H CB -0.106 29.701 29.762 0.074 0.000 1.411 33 H HN -0.187 8.137 8.280 0.253 0.108 0.556 34 K N -0.027 120.456 120.400 0.139 0.000 2.148 34 K HA -0.224 4.158 4.320 0.104 0.000 0.204 34 K C 1.818 178.461 176.600 0.072 0.000 1.050 34 K CA 3.122 59.467 56.287 0.096 0.000 0.942 34 K CB 0.051 32.599 32.500 0.081 0.000 0.724 34 K HN -0.457 7.758 8.250 0.133 0.115 0.446 35 L N -2.627 118.620 121.223 0.040 0.000 2.433 35 L HA 0.105 4.485 4.340 0.066 0.000 0.200 35 L C 1.451 178.302 176.870 -0.031 0.000 1.059 35 L CA 2.441 57.300 54.840 0.032 0.000 0.835 35 L CB 0.767 42.859 42.059 0.056 0.000 1.076 35 L HN -0.633 7.596 8.230 0.020 0.013 0.481 36 L N -0.443 120.695 121.223 -0.141 0.000 1.970 36 L HA -0.337 3.788 4.340 -0.358 0.000 0.212 36 L C 0.859 177.643 176.870 -0.143 0.000 1.071 36 L CA 3.226 57.882 54.840 -0.307 0.000 0.751 36 L CB 0.395 42.156 42.059 -0.495 0.000 0.889 36 L HN -0.317 7.827 8.230 -0.144 0.000 0.432 37 Y N -2.638 117.575 120.300 -0.144 0.000 2.458 37 Y HA -0.039 4.526 4.550 0.026 0.000 0.256 37 Y C -0.042 175.821 175.900 -0.062 0.000 1.159 37 Y CA -0.608 57.419 58.100 -0.123 0.000 1.261 37 Y CB 0.343 38.505 38.460 -0.497 0.000 1.119 37 Y HN -0.680 7.563 8.280 -0.063 0.000 0.524 38 N N -1.672 117.102 118.700 0.124 0.000 2.708 38 N HA -0.476 4.525 4.740 0.086 -0.209 0.249 38 N C -1.310 174.260 175.510 0.100 0.000 1.097 38 N CA 1.136 54.248 53.050 0.103 0.000 0.710 38 N CB -0.697 37.851 38.487 0.103 0.000 1.032 38 N HN -0.347 7.925 8.380 0.079 0.155 0.551 39 R N -3.116 117.449 120.500 0.107 0.000 2.626 39 R HA 0.407 4.793 4.340 0.077 0.000 0.274 39 R C -2.575 173.825 176.300 0.166 0.000 1.031 39 R CA -2.762 53.396 56.100 0.098 0.000 0.898 39 R CB 3.227 33.553 30.300 0.043 0.000 1.222 39 R HN 0.271 8.492 8.270 0.116 0.118 0.455 40 P HA 0.090 4.574 4.420 0.107 0.000 0.252 40 P C -0.144 177.211 177.300 0.092 0.000 1.694 40 P CA -0.486 62.672 63.100 0.098 0.000 1.163 40 P CB -0.953 30.775 31.700 0.048 0.000 1.934 41 G N 2.937 111.838 108.800 0.169 0.000 2.257 41 G HA2 -0.266 3.744 3.960 0.083 0.000 0.235 41 G HA3 -0.266 3.243 3.960 -0.752 0.000 0.235 41 G C -1.002 173.812 174.900 -0.142 0.000 1.225 41 G CA 0.653 45.694 45.100 -0.099 0.000 0.878 41 G HN -0.155 8.310 8.290 0.334 0.026 0.505 42 T N 1.300 115.785 114.554 -0.115 0.000 2.507 42 T HA 0.128 4.432 4.350 -0.076 0.000 0.180 42 T C 0.083 174.719 174.700 -0.108 0.000 0.681 42 T CA -0.224 61.823 62.100 -0.088 0.000 1.959 42 T CB 1.571 70.405 68.868 -0.055 0.000 2.896 42 T HN 0.026 8.206 8.240 -0.100 0.000 0.391 43 V N -1.634 118.228 119.914 -0.087 0.000 2.840 43 V HA 0.184 4.248 4.120 -0.093 0.000 0.234 43 V C 1.402 177.440 176.094 -0.094 0.000 1.159 43 V CA 2.430 64.679 62.300 -0.086 0.000 1.194 43 V CB 0.868 32.653 31.823 -0.063 0.000 0.971 43 V HN -0.135 8.012 8.190 -0.072 0.000 0.494 44 S N -1.212 114.436 115.700 -0.087 0.000 2.481 44 S HA -0.154 4.245 4.470 -0.118 0.000 0.231 44 S C 2.042 176.568 174.600 -0.124 0.000 0.996 44 S CA 2.343 60.478 58.200 -0.108 0.000 0.942 44 S CB -0.559 62.588 63.200 -0.089 0.000 0.768 44 S HN 0.144 8.410 8.310 -0.073 0.000 0.520 45 S N 0.423 116.063 115.700 -0.101 0.000 2.339 45 S HA -0.071 4.450 4.470 -0.076 -0.097 0.213 45 S C 1.522 176.083 174.600 -0.065 0.000 1.033 45 S CA 2.633 60.791 58.200 -0.071 0.000 0.950 45 S CB -0.615 62.558 63.200 -0.046 0.000 0.893 45 S HN -0.180 8.026 8.310 -0.097 0.045 0.492 46 L N 0.027 121.111 121.223 -0.233 0.000 2.103 46 L HA -0.306 3.503 4.340 -0.884 0.000 0.215 46 L C 1.701 178.494 176.870 -0.128 0.000 1.080 46 L CA 3.108 57.700 54.840 -0.412 0.000 0.764 46 L CB -0.736 41.089 42.059 -0.391 0.000 0.890 46 L HN 0.044 8.208 8.230 -0.230 -0.073 0.435 47 K N -1.791 118.550 120.400 -0.099 0.000 1.980 47 K HA -0.275 4.025 4.320 -0.032 0.000 0.208 47 K C 2.016 178.600 176.600 -0.027 0.000 1.043 47 K CA 3.063 59.317 56.287 -0.054 0.000 0.938 47 K CB -0.263 32.188 32.500 -0.081 0.000 0.724 47 K HN -0.642 7.518 8.250 -0.121 0.017 0.438 48 K N -1.211 119.125 120.400 -0.107 0.000 2.002 48 K HA -0.409 3.808 4.320 -0.172 0.000 0.209 48 K C 2.262 178.890 176.600 0.047 0.000 1.048 48 K CA 3.769 59.962 56.287 -0.156 0.000 0.930 48 K CB -0.197 32.047 32.500 -0.427 0.000 0.714 48 K HN -0.674 7.487 8.250 -0.147 0.000 0.438 49 N N -0.956 117.822 118.700 0.131 0.000 2.023 49 N HA -0.321 4.820 4.740 0.480 -0.113 0.200 49 N C 2.683 178.449 175.510 0.427 0.000 1.048 49 N CA 3.004 56.302 53.050 0.413 0.000 0.872 49 N CB -0.656 38.106 38.487 0.460 0.000 1.070 49 N HN 0.130 8.441 8.380 0.050 0.099 0.441 50 V N 0.520 120.654 119.914 0.367 0.000 2.233 50 V HA -0.502 3.720 4.120 0.171 0.000 0.252 50 V C 1.696 177.839 176.094 0.082 0.000 1.063 50 V CA 4.423 66.837 62.300 0.190 0.000 1.032 50 V CB -0.005 31.894 31.823 0.126 0.000 0.645 50 V HN -0.663 7.763 8.190 0.394 0.000 0.446 51 G N -4.950 103.908 108.800 0.095 0.000 2.470 51 G HA2 -0.281 3.702 3.960 0.038 0.000 0.220 51 G HA3 -0.281 3.672 3.960 -0.012 0.000 0.220 51 G C -0.581 174.297 174.900 -0.036 0.000 1.121 51 G CA 1.246 46.355 45.100 0.015 0.000 0.766 51 G HN -0.589 7.771 8.290 0.117 0.000 0.553 52 Q N -1.026 118.814 119.800 0.067 0.000 3.122 52 Q HA 0.269 4.619 4.340 0.017 0.000 0.282 52 Q C -1.322 174.774 176.000 0.160 0.000 0.947 52 Q CA -1.433 54.426 55.803 0.092 0.000 0.812 52 Q CB -0.329 28.519 28.738 0.184 0.000 1.333 52 Q HN 0.056 8.132 8.270 0.129 0.272 0.430 53 F N 4.458 124.326 119.950 -0.137 0.000 2.044 53 F HA -0.258 4.058 4.527 -0.352 0.000 0.286 53 F C -0.965 174.684 175.800 -0.252 0.000 1.173 53 F CA 2.443 60.258 58.000 -0.307 0.000 1.141 53 F CB 0.664 39.383 39.000 -0.468 0.000 1.012 53 F HN -0.408 7.900 8.300 0.012 0.000 0.482 54 S N -4.251 110.707 115.700 -1.236 0.000 3.019 54 S HA -0.007 4.036 4.470 -0.712 0.000 0.258 54 S C -0.930 173.468 174.600 -0.336 0.000 1.082 54 S CA 0.560 58.165 58.200 -0.993 0.000 0.836 54 S CB 1.796 63.989 63.200 -1.679 0.000 0.834 54 S HN -0.218 7.668 8.310 -0.706 0.000 0.457 55 G N 0.369 109.105 108.800 -0.108 0.000 2.885 55 G HA2 -0.081 3.919 3.960 0.066 0.000 0.233 55 G HA3 -0.081 3.929 3.960 0.083 0.000 0.233 55 G C -0.631 174.449 174.900 0.299 0.000 2.964 55 G CA -0.070 45.086 45.100 0.092 0.000 0.824 55 G HN -0.514 7.760 8.290 -0.027 0.000 0.441 56 F N -0.189 119.819 119.950 0.097 0.000 2.063 56 F HA -0.205 4.403 4.527 -0.043 -0.107 0.297 56 F C 0.392 176.278 175.800 0.144 0.000 1.099 56 F CA 0.964 59.005 58.000 0.068 0.000 1.220 56 F CB -2.070 37.019 39.000 0.147 0.000 0.972 56 F HN 0.036 8.570 8.300 0.390 0.000 0.487 57 P HA -0.021 4.605 4.420 0.343 0.000 0.237 57 P C -1.483 176.137 177.300 0.533 0.000 1.701 57 P CA -0.312 62.978 63.100 0.317 0.000 0.955 57 P CB -2.369 29.359 31.700 0.047 0.000 1.937 58 F N 1.018 121.173 119.950 0.341 0.000 2.415 58 F HA 0.204 4.836 4.527 0.175 0.000 0.220 58 F C -1.372 174.533 175.800 0.175 0.000 0.876 58 F CA -2.680 55.452 58.000 0.220 0.000 1.067 58 F CB 0.539 39.636 39.000 0.162 0.000 2.152 58 F HN 0.107 8.902 8.300 0.970 0.088 0.651 59 E N 0.183 119.815 120.200 -0.947 0.000 2.221 59 E HA 0.203 4.188 4.350 -0.608 0.000 0.268 59 E C -1.231 174.464 176.600 -1.509 0.000 0.933 59 E CA -0.875 54.960 56.400 -0.942 0.000 0.809 59 E CB 2.853 32.241 29.700 -0.520 0.000 1.190 59 E HN 0.066 7.763 8.360 -1.105 0.000 0.406 60 K N 0.031 119.902 120.400 -0.881 0.000 2.296 60 K HA 0.147 4.123 4.320 -0.573 0.000 0.243 60 K C -0.185 175.995 176.600 -0.700 0.000 1.082 60 K CA -1.007 54.799 56.287 -0.801 0.000 0.929 60 K CB 1.245 33.225 32.500 -0.866 0.000 1.353 60 K HN 0.103 7.929 8.250 -0.706 0.000 0.536 61 G N -3.355 104.826 108.800 -1.032 0.000 2.180 61 G HA2 -0.334 3.465 3.960 -0.269 0.000 0.263 61 G HA3 -0.334 3.414 3.960 -0.354 0.000 0.263 61 G C -0.348 174.503 174.900 -0.083 0.000 0.989 61 G CA 0.981 45.844 45.100 -0.394 0.000 0.692 61 G HN 0.355 7.146 8.290 -2.498 0.000 0.526 62 S N -2.116 113.585 115.700 0.000 0.000 2.718 62 S HA 0.321 4.793 4.470 0.002 0.000 0.300 62 S C 0.694 175.378 174.600 0.140 0.000 1.117 62 S CA -2.202 56.021 58.200 0.037 0.000 1.002 62 S CB 2.094 65.269 63.200 -0.043 0.000 1.092 62 S HN -0.850 7.392 8.310 0.004 0.070 0.542 63 V N 1.792 121.759 119.914 0.087 0.000 2.278 63 V HA -0.456 3.710 4.120 0.076 0.000 0.251 63 V C 1.009 177.167 176.094 0.105 0.000 1.062 63 V CA 3.380 65.729 62.300 0.083 0.000 1.038 63 V CB -0.185 31.671 31.823 0.055 0.000 0.646 63 V HN 0.272 8.494 8.190 0.053 0.000 0.447 64 Q N -1.115 118.768 119.800 0.138 0.000 2.079 64 Q HA -0.260 4.152 4.340 0.119 0.000 0.200 64 Q C 1.872 178.010 176.000 0.229 0.000 0.974 64 Q CA 2.937 58.845 55.803 0.174 0.000 0.840 64 Q CB -1.397 27.480 28.738 0.231 0.000 0.898 64 Q HN 0.170 8.513 8.270 0.126 0.002 0.430 65 Y N 2.100 122.506 120.300 0.176 0.000 2.002 65 Y HA -0.559 4.242 4.550 0.417 0.000 0.268 65 Y C 1.629 177.601 175.900 0.121 0.000 1.177 65 Y CA 3.051 61.279 58.100 0.213 0.000 1.111 65 Y CB -0.402 38.104 38.460 0.076 0.000 0.952 65 Y HN -0.175 8.241 8.280 0.352 0.075 0.491 66 K N -2.602 117.593 120.400 -0.342 0.000 2.044 66 K HA -0.523 3.370 4.320 -0.712 0.000 0.210 66 K C 2.190 178.659 176.600 -0.218 0.000 1.049 66 K CA 3.432 59.475 56.287 -0.406 0.000 0.927 66 K CB -0.575 31.855 32.500 -0.117 0.000 0.713 66 K HN -0.656 7.636 8.250 0.069 0.000 0.443 67 K N -0.953 119.398 120.400 -0.082 0.000 2.015 67 K HA -0.416 3.884 4.320 -0.034 0.000 0.220 67 K C 2.303 178.871 176.600 -0.054 0.000 1.055 67 K CA 3.107 59.373 56.287 -0.036 0.000 0.951 67 K CB -0.253 32.260 32.500 0.022 0.000 0.725 67 K HN -0.651 7.513 8.250 -0.028 0.069 0.449 68 K N -1.627 118.744 120.400 -0.048 0.000 2.034 68 K HA -0.436 3.867 4.320 -0.030 0.000 0.214 68 K C 2.042 178.588 176.600 -0.091 0.000 1.051 68 K CA 3.670 59.922 56.287 -0.058 0.000 0.931 68 K CB -0.240 32.226 32.500 -0.057 0.000 0.715 68 K HN -0.285 7.959 8.250 -0.010 0.000 0.446 69 E N -1.700 118.396 120.200 -0.173 0.000 2.136 69 E HA -0.503 3.769 4.350 -0.130 0.000 0.202 69 E C 2.166 178.714 176.600 -0.087 0.000 1.019 69 E CA 3.241 59.547 56.400 -0.157 0.000 0.819 69 E CB -0.132 29.416 29.700 -0.254 0.000 0.739 69 E HN -0.520 7.619 8.360 -0.263 0.063 0.458 70 E N -1.550 118.604 120.200 -0.077 0.000 2.008 70 E HA -0.278 4.042 4.350 -0.050 0.000 0.191 70 E C 2.508 179.091 176.600 -0.028 0.000 0.986 70 E CA 2.608 58.978 56.400 -0.050 0.000 0.807 70 E CB -0.097 29.575 29.700 -0.047 0.000 0.766 70 E HN -0.462 7.742 8.360 -0.093 0.100 0.450 71 M N -1.427 118.168 119.600 -0.008 0.000 2.106 71 M HA -0.355 4.115 4.480 -0.017 0.000 0.259 71 M C 2.832 179.208 176.300 0.127 0.000 1.068 71 M CA 3.699 59.023 55.300 0.041 0.000 1.100 71 M CB -0.075 32.575 32.600 0.083 0.000 1.351 71 M HN -0.701 7.580 8.290 -0.014 0.000 0.404 72 L N -3.465 117.809 121.223 0.084 0.000 2.275 72 L HA -0.301 4.148 4.340 0.181 0.000 0.215 72 L C 1.830 178.742 176.870 0.069 0.000 1.119 72 L CA 2.812 57.705 54.840 0.088 0.000 0.790 72 L CB -0.729 41.316 42.059 -0.023 0.000 0.919 72 L HN 0.742 8.867 8.230 0.025 0.120 0.443 73 K N 0.349 120.760 120.400 0.019 0.000 1.967 73 K HA -0.488 3.831 4.320 -0.002 0.000 0.212 73 K C 1.888 178.486 176.600 -0.004 0.000 1.044 73 K CA 3.626 59.911 56.287 -0.003 0.000 0.942 73 K CB -0.258 32.226 32.500 -0.027 0.000 0.726 73 K HN 0.093 8.163 8.250 0.003 0.182 0.440 74 K N -2.212 118.158 120.400 -0.050 0.000 2.089 74 K HA -0.305 3.963 4.320 -0.086 0.000 0.210 74 K C 2.701 179.252 176.600 -0.082 0.000 1.048 74 K CA 2.970 59.190 56.287 -0.111 0.000 0.926 74 K CB -0.597 31.775 32.500 -0.214 0.000 0.714 74 K HN -0.786 7.429 8.250 -0.059 0.000 0.448 75 F N -1.485 118.432 119.950 -0.055 0.000 2.293 75 F HA -0.220 4.273 4.527 -0.055 0.000 0.300 75 F C 1.882 177.642 175.800 -0.067 0.000 1.086 75 F CA 1.656 59.618 58.000 -0.063 0.000 1.375 75 F CB -0.459 38.494 39.000 -0.078 0.000 1.045 75 F HN -0.352 7.966 8.300 0.033 0.001 0.516 76 R N -0.880 119.699 120.500 0.131 0.000 2.113 76 R HA -0.509 3.844 4.340 0.021 0.000 0.244 76 R C 1.757 178.078 176.300 0.035 0.000 1.142 76 R CA 3.866 59.993 56.100 0.045 0.000 0.953 76 R CB -0.480 29.830 30.300 0.016 0.000 0.860 76 R HN 0.374 8.441 8.270 0.114 0.272 0.438 77 N N -1.390 117.328 118.700 0.031 0.000 2.051 77 N HA -0.246 4.498 4.740 0.007 0.000 0.192 77 N C 1.969 177.501 175.510 0.036 0.000 1.049 77 N CA 2.535 55.595 53.050 0.017 0.000 0.845 77 N CB -0.141 38.345 38.487 -0.002 0.000 1.031 77 N HN -0.645 7.755 8.380 0.025 -0.006 0.425 78 A N 0.055 122.914 122.820 0.066 0.000 1.826 78 A HA -0.186 4.167 4.320 0.055 0.000 0.214 78 A C 1.362 179.024 177.584 0.129 0.000 1.212 78 A CA 2.927 55.022 52.037 0.097 0.000 0.605 78 A CB -0.830 18.239 19.000 0.115 0.000 0.861 78 A HN -0.606 7.576 8.150 0.054 0.000 0.447 79 M N -0.824 118.934 119.600 0.263 0.000 2.151 79 M HA -0.513 3.957 4.480 -0.017 0.000 0.256 79 M C 2.443 178.722 176.300 -0.036 0.000 1.072 79 M CA 3.779 59.112 55.300 0.055 0.000 1.090 79 M CB -0.137 32.436 32.600 -0.044 0.000 1.294 79 M HN -0.310 8.216 8.290 0.495 0.061 0.415 80 L N -3.773 117.434 121.223 -0.026 0.000 2.043 80 L HA -0.510 3.819 4.340 -0.111 -0.056 0.212 80 L C 1.728 178.569 176.870 -0.049 0.000 1.075 80 L CA 2.856 57.657 54.840 -0.065 0.000 0.752 80 L CB -1.038 40.993 42.059 -0.048 0.000 0.891 80 L HN -0.327 7.912 8.230 0.016 0.000 0.432 81 K N -1.731 118.659 120.400 -0.017 0.000 2.015 81 K HA -0.451 3.861 4.320 -0.014 0.000 0.220 81 K C 2.880 179.467 176.600 -0.022 0.000 1.055 81 K CA 3.109 59.389 56.287 -0.012 0.000 0.951 81 K CB -0.542 31.962 32.500 0.006 0.000 0.725 81 K HN -0.421 7.750 8.250 0.002 0.080 0.449 82 S N -1.862 113.825 115.700 -0.022 0.000 2.336 82 S HA -0.237 4.220 4.470 -0.021 0.000 0.216 82 S C 1.948 176.513 174.600 -0.058 0.000 1.032 82 S CA 2.970 61.151 58.200 -0.031 0.000 0.973 82 S CB -0.001 63.185 63.200 -0.023 0.000 0.888 82 S HN -0.825 7.479 8.310 -0.010 0.000 0.455 83 I N 1.511 122.028 120.570 -0.089 0.000 2.053 83 I HA -0.401 3.698 4.170 -0.119 0.000 0.236 83 I C 2.250 178.281 176.117 -0.143 0.000 1.038 83 I CA 3.086 64.308 61.300 -0.130 0.000 1.304 83 I CB -1.685 36.207 38.000 -0.179 0.000 1.023 83 I HN 0.556 8.636 8.210 -0.086 0.078 0.395 84 C N -0.906 118.303 119.300 -0.151 0.000 2.385 84 C HA -0.559 3.754 4.460 -0.245 0.000 0.275 84 C C 2.406 177.317 174.990 -0.132 0.000 1.199 84 C CA 4.601 63.516 59.018 -0.171 0.000 1.782 84 C CB -0.608 27.059 27.740 -0.122 0.000 2.068 84 C HN -0.420 7.617 8.230 -0.134 0.113 0.471 85 E N -1.419 118.740 120.200 -0.068 0.000 2.208 85 E HA -0.236 4.115 4.350 0.003 0.000 0.202 85 E C 0.145 176.767 176.600 0.036 0.000 1.014 85 E CA 2.564 58.957 56.400 -0.012 0.000 0.819 85 E CB 0.435 30.131 29.700 -0.008 0.000 0.735 85 E HN -0.540 7.705 8.360 -0.064 0.077 0.469 86 V N -3.256 116.657 119.914 -0.001 0.000 2.575 86 V HA 0.165 4.492 4.120 0.345 0.000 0.281 86 V C -1.901 174.182 176.094 -0.018 0.000 1.087 86 V CA -0.955 61.408 62.300 0.105 0.000 1.193 86 V CB -0.392 31.464 31.823 0.056 0.000 1.426 86 V HN 0.278 8.280 8.190 -0.055 0.154 0.623 87 L N 0.636 121.708 121.223 -0.252 0.000 3.313 87 L HA 0.345 4.564 4.340 -0.202 0.000 0.320 87 L C -1.205 175.334 176.870 -0.552 0.000 1.304 87 L CA -0.677 53.952 54.840 -0.352 0.000 0.920 87 L CB 1.514 43.336 42.059 -0.396 0.000 1.357 87 L HN -0.419 7.596 8.230 -0.359 0.000 0.602 88 D N -3.490 116.317 120.400 -0.988 0.000 2.835 88 D HA -0.313 3.278 4.640 -1.747 0.000 0.230 88 D C -1.942 173.955 176.300 -0.672 0.000 1.130 88 D CA 1.451 54.869 54.000 -0.970 0.000 0.738 88 D CB -1.128 39.715 40.800 0.071 0.000 1.090 88 D HN -0.090 7.479 8.370 -1.334 0.000 0.433 89 L N -3.581 117.159 121.223 -0.806 0.000 2.397 89 L HA 0.268 4.485 4.340 -0.205 0.000 0.251 89 L C -1.245 175.485 176.870 -0.234 0.000 1.064 89 L CA -1.460 53.176 54.840 -0.340 0.000 0.859 89 L CB 2.837 44.746 42.059 -0.250 0.000 1.468 89 L HN -0.824 6.698 8.230 -1.161 0.011 0.411 90 E N 0.367 120.515 120.200 -0.088 0.000 2.876 90 E HA 0.132 4.488 4.350 0.010 0.000 0.208 90 E C -0.481 176.112 176.600 -0.011 0.000 0.981 90 E CA -0.832 55.561 56.400 -0.012 0.000 1.174 90 E CB 0.626 30.346 29.700 0.033 0.000 1.047 90 E HN 0.287 8.605 8.360 -0.070 0.000 0.477 91 R N -1.136 119.343 120.500 -0.035 0.000 2.448 91 R HA -0.319 4.001 4.340 -0.033 0.000 0.336 91 R C -1.118 175.177 176.300 -0.009 0.000 1.038 91 R CA 1.130 57.216 56.100 -0.023 0.000 0.804 91 R CB -1.584 28.709 30.300 -0.012 0.000 2.350 91 R HN -0.180 8.052 8.270 -0.064 0.000 0.484 92 S N 0.732 116.427 115.700 -0.009 0.000 2.655 92 S HA 0.199 4.670 4.470 0.002 0.000 0.266 92 S C -1.693 172.908 174.600 0.002 0.000 1.149 92 S CA -0.406 57.794 58.200 0.001 0.000 0.818 92 S CB 1.592 64.796 63.200 0.007 0.000 1.130 92 S HN 0.082 8.382 8.310 -0.017 0.000 0.476 93 G N -0.108 108.696 108.800 0.007 0.000 2.756 93 G HA2 -0.137 3.829 3.960 0.012 0.000 0.678 93 G HA3 -0.137 3.940 3.960 0.011 -0.111 0.678 93 G C -2.140 172.764 174.900 0.006 0.000 1.349 93 G CA -0.597 44.508 45.100 0.009 0.000 0.847 93 G HN -0.241 8.054 8.290 0.008 0.000 0.548 94 V N 0.735 120.653 119.914 0.007 0.000 3.336 94 V HA 0.273 4.395 4.120 0.003 0.000 0.314 94 V C 0.568 176.665 176.094 0.004 0.000 1.088 94 V CA -1.799 60.504 62.300 0.005 0.000 1.033 94 V CB 1.999 33.826 31.823 0.006 0.000 1.181 94 V HN 0.111 8.307 8.190 0.010 0.000 0.449 95 N N 3.205 121.906 118.700 0.001 0.000 2.037 95 N HA -0.340 4.399 4.740 -0.002 0.000 0.196 95 N C 1.501 177.013 175.510 0.002 0.000 1.034 95 N CA 3.838 56.888 53.050 -0.000 0.000 0.861 95 N CB -0.748 37.738 38.487 -0.002 0.000 1.039 95 N HN 0.483 8.863 8.380 0.001 0.000 0.427 96 S N -1.385 114.318 115.700 0.005 0.000 2.387 96 S HA -0.311 4.163 4.470 0.006 0.000 0.230 96 S C 2.075 176.683 174.600 0.014 0.000 1.035 96 S CA 3.243 61.448 58.200 0.008 0.000 1.014 96 S CB -0.658 62.548 63.200 0.009 0.000 0.836 96 S HN 0.152 8.465 8.310 0.004 0.000 0.466 97 E N 1.192 121.401 120.200 0.015 0.000 2.216 97 E HA -0.183 4.183 4.350 0.027 0.000 0.192 97 E C 2.433 179.046 176.600 0.021 0.000 0.988 97 E CA 2.433 58.846 56.400 0.021 0.000 0.834 97 E CB -0.090 29.622 29.700 0.019 0.000 0.772 97 E HN -0.720 7.535 8.360 0.011 0.112 0.479 98 L N -0.149 121.081 121.223 0.010 0.000 2.007 98 L HA -0.376 3.964 4.340 -0.001 0.000 0.205 98 L C 2.170 179.042 176.870 0.003 0.000 1.073 98 L CA 3.193 58.034 54.840 0.001 0.000 0.744 98 L CB -0.045 42.010 42.059 -0.006 0.000 0.898 98 L HN 0.016 8.113 8.230 0.007 0.138 0.435 99 V N -1.297 118.619 119.914 0.003 0.000 2.255 99 V HA -0.515 3.601 4.120 -0.007 0.000 0.247 99 V C 2.538 178.643 176.094 0.018 0.000 1.051 99 V CA 4.421 66.722 62.300 0.001 0.000 1.018 99 V CB -0.636 31.184 31.823 -0.004 0.000 0.641 99 V HN -0.318 7.874 8.190 0.002 0.000 0.445 100 K N -1.950 118.468 120.400 0.029 0.000 2.228 100 K HA -0.412 3.944 4.320 0.061 0.000 0.205 100 K C 1.993 178.639 176.600 0.076 0.000 1.045 100 K CA 3.360 59.679 56.287 0.054 0.000 0.931 100 K CB -0.361 32.168 32.500 0.048 0.000 0.727 100 K HN -0.414 7.849 8.250 0.022 0.000 0.458 101 R N -2.212 118.330 120.500 0.070 0.000 2.115 101 R HA -0.230 4.196 4.340 0.143 0.000 0.226 101 R C 2.175 178.555 176.300 0.133 0.000 1.100 101 R CA 2.466 58.635 56.100 0.116 0.000 0.980 101 R CB -0.313 30.039 30.300 0.087 0.000 0.875 101 R HN -0.477 7.660 8.270 0.047 0.161 0.445 102 I N -1.707 118.894 120.570 0.051 0.000 2.394 102 I HA -0.319 3.831 4.170 -0.033 0.000 0.251 102 I C 0.964 177.113 176.117 0.053 0.000 1.136 102 I CA 3.212 64.512 61.300 -0.000 0.000 1.425 102 I CB -0.348 37.617 38.000 -0.057 0.000 1.079 102 I HN -0.083 8.022 8.210 0.029 0.122 0.425 103 L N -3.436 117.850 121.223 0.105 0.000 2.240 103 L HA -0.122 4.367 4.340 0.248 0.000 0.211 103 L C 1.068 178.084 176.870 0.244 0.000 1.106 103 L CA 2.429 57.401 54.840 0.220 0.000 0.793 103 L CB -0.367 41.836 42.059 0.241 0.000 0.927 103 L HN -0.664 7.599 8.230 0.087 0.019 0.446 104 N N -4.236 114.579 118.700 0.192 0.000 2.325 104 N HA 0.014 4.856 4.740 0.170 0.000 0.182 104 N C -0.541 175.077 175.510 0.180 0.000 1.088 104 N CA 1.893 55.045 53.050 0.170 0.000 0.879 104 N CB 1.893 40.453 38.487 0.121 0.000 0.983 104 N HN -0.687 7.657 8.380 0.170 0.138 0.471 105 F N -0.182 119.802 119.950 0.057 0.000 2.534 105 F HA 0.148 4.831 4.527 0.077 -0.110 0.274 105 F C 1.501 177.263 175.800 -0.063 0.000 0.917 105 F CA 1.173 59.190 58.000 0.028 0.000 1.145 105 F CB 1.789 40.781 39.000 -0.012 0.000 1.145 105 F HN 0.031 8.265 8.300 0.277 0.232 0.746 106 L N -0.232 121.050 121.223 0.098 0.000 2.349 106 L HA -0.325 3.391 4.340 -1.040 0.000 0.220 106 L C 1.305 177.927 176.870 -0.414 0.000 1.130 106 L CA 2.685 57.208 54.840 -0.530 0.000 0.791 106 L CB -0.898 40.823 42.059 -0.564 0.000 0.918 106 L HN -0.228 8.064 8.230 0.104 0.000 0.444 107 M N -6.603 112.984 119.600 -0.021 0.000 2.337 107 M HA -0.000 4.326 4.480 -0.346 -0.054 0.256 107 M C -1.050 175.587 176.300 0.562 0.000 1.075 107 M CA -0.399 55.014 55.300 0.189 0.000 1.024 107 M CB 1.468 34.352 32.600 0.473 0.000 1.429 107 M HN -0.870 7.419 8.290 0.102 0.062 0.497 108 H N -2.580 116.606 119.070 0.194 0.000 5.420 108 H HA 0.231 4.908 4.556 0.202 0.000 0.806 108 H C -2.291 173.043 175.328 0.010 0.000 1.944 108 H CA -0.875 55.266 56.048 0.155 0.000 1.511 108 H CB 1.799 31.641 29.762 0.133 0.000 3.954 108 H HN -0.127 8.119 8.280 0.299 0.213 0.682 109 P HA 0.002 3.837 4.420 -0.976 0.000 0.196 109 P C -0.310 176.798 177.300 -0.321 0.000 1.130 109 P CA 0.253 63.138 63.100 -0.359 0.000 0.860 109 P CB 0.935 32.703 31.700 0.113 0.000 0.705 110 K N 0.000 120.310 120.400 -0.151 0.000 2.780 110 K HA 0.000 4.290 4.320 -0.049 0.000 0.191 110 K CA 0.000 56.220 56.287 -0.111 0.000 0.838 110 K CB 0.000 32.407 32.500 -0.156 0.000 1.064 110 K HN 0.000 8.228 8.250 -0.037 0.000 0.543