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 2k9x_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSNHNHITVQ FAGGCELLFA KQTSLQLDGV VPTGTNLNGL VQLLKTNYVK DATA SEQUENCE ERPDLLVDQT GQTLRPGILV LVNSCDAEVV GGMDYVLNDG DTVEFISTLH DATA SEQUENCE GG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.462 4.480 -0.029 0.000 0.227 1 M C 0.000 176.242 176.300 -0.096 0.000 1.140 1 M CA 0.000 55.274 55.300 -0.043 0.000 0.988 1 M CB 0.000 32.576 32.600 -0.041 0.000 1.302 2 S N 0.129 115.749 115.700 -0.134 0.000 2.665 2 S HA 0.240 4.380 4.470 -0.550 0.000 0.226 2 S C -2.088 172.422 174.600 -0.149 0.000 0.773 2 S CA -0.104 57.936 58.200 -0.267 0.000 1.041 2 S CB 0.710 63.834 63.200 -0.127 0.000 1.570 2 S HN -0.155 8.101 8.310 -0.091 0.000 0.470 3 N N 2.583 121.232 118.700 -0.085 0.000 3.124 3 N HA 0.098 4.944 4.740 0.178 0.000 0.284 3 N C -0.946 174.729 175.510 0.274 0.000 1.209 3 N CA 0.133 53.248 53.050 0.108 0.000 1.149 3 N CB -0.489 38.029 38.487 0.052 0.000 1.434 3 N HN -0.026 8.295 8.380 -0.097 0.000 0.529 4 H N 3.529 122.718 119.070 0.199 0.000 2.690 4 H HA 0.130 4.715 4.556 0.049 0.000 0.280 4 H C -0.311 175.020 175.328 0.005 0.000 1.138 4 H CA -0.763 55.316 56.048 0.051 0.000 1.241 4 H CB 0.210 29.959 29.762 -0.021 0.000 1.394 4 H HN -0.497 7.890 8.280 0.259 0.048 0.489 5 N N 1.301 120.099 118.700 0.164 0.000 3.594 5 N HA -0.479 4.313 4.740 0.087 0.000 0.203 5 N C -0.475 175.131 175.510 0.160 0.000 0.298 5 N CA 2.692 55.800 53.050 0.097 0.000 2.288 5 N CB -0.688 37.816 38.487 0.029 0.000 1.381 5 N HN 0.565 9.048 8.380 0.173 0.000 0.377 6 H N -1.701 117.386 119.070 0.028 0.000 4.431 6 H HA -0.376 4.315 4.556 0.004 -0.133 0.264 6 H C -0.959 174.363 175.328 -0.010 0.000 0.586 6 H CA 1.299 57.349 56.048 0.004 0.000 0.723 6 H CB -0.118 29.641 29.762 -0.005 0.000 1.080 6 H HN 0.041 8.250 8.280 -0.094 0.014 0.306 7 I N 1.409 122.039 120.570 0.100 0.000 2.437 7 I HA 0.476 4.839 4.170 0.023 -0.180 0.298 7 I C 0.358 176.474 176.117 -0.001 0.000 0.984 7 I CA -1.603 59.715 61.300 0.029 0.000 1.214 7 I CB 1.514 39.514 38.000 -0.001 0.000 1.365 7 I HN -0.083 8.193 8.210 0.111 0.000 0.469 8 T N 8.458 122.982 114.554 -0.050 0.000 3.042 8 T HA 0.320 4.733 4.350 -0.081 -0.112 0.356 8 T C -1.766 172.835 174.700 -0.165 0.000 1.233 8 T CA 0.184 62.227 62.100 -0.095 0.000 1.038 8 T CB 0.126 68.939 68.868 -0.093 0.000 1.089 8 T HN 0.701 8.910 8.240 -0.051 0.000 0.531 9 V N 9.103 128.904 119.914 -0.189 0.000 2.293 9 V HA 0.767 4.918 4.120 -0.335 -0.232 0.275 9 V C -2.336 173.541 176.094 -0.361 0.000 1.021 9 V CA -2.447 59.679 62.300 -0.289 0.000 0.815 9 V CB 1.909 33.580 31.823 -0.253 0.000 1.025 9 V HN 0.670 8.768 8.190 -0.153 0.000 0.448 10 Q N 7.130 126.683 119.800 -0.411 0.000 2.633 10 Q HA 0.413 4.574 4.340 -0.299 0.000 0.292 10 Q C -2.271 173.439 176.000 -0.484 0.000 1.089 10 Q CA -2.214 53.381 55.803 -0.346 0.000 0.811 10 Q CB 3.596 32.235 28.738 -0.165 0.000 1.472 10 Q HN -0.228 7.789 8.270 -0.422 0.000 0.464 11 F N -1.820 118.147 119.950 0.028 0.000 2.631 11 F HA 0.447 5.153 4.527 0.104 -0.116 0.328 11 F C -0.958 174.867 175.800 0.043 0.000 1.067 11 F CA -1.588 56.456 58.000 0.074 0.000 0.969 11 F CB 4.776 43.840 39.000 0.106 0.000 1.332 11 F HN -0.579 7.776 8.300 0.092 0.000 0.490 12 A N -1.626 121.372 122.820 0.296 0.000 2.540 12 A HA 0.437 4.837 4.320 0.132 0.000 0.297 12 A C -1.491 176.172 177.584 0.130 0.000 1.056 12 A CA -0.359 51.771 52.037 0.156 0.000 0.700 12 A CB 2.891 21.947 19.000 0.093 0.000 1.280 12 A HN -0.164 8.227 8.150 0.401 0.000 0.398 13 G N 1.776 110.627 108.800 0.086 0.000 2.866 13 G HA2 -0.402 3.584 3.960 0.043 0.000 0.274 13 G HA3 -0.402 3.596 3.960 0.064 0.000 0.274 13 G C 0.086 175.015 174.900 0.048 0.000 1.413 13 G CA 0.828 45.964 45.100 0.060 0.000 0.997 13 G HN 0.521 8.858 8.290 0.077 0.000 0.559 14 G N -0.422 108.405 108.800 0.046 0.000 4.144 14 G HA2 0.229 4.194 3.960 0.009 0.000 0.297 14 G HA3 0.229 4.206 3.960 0.027 0.000 0.297 14 G C -0.217 174.668 174.900 -0.025 0.000 1.090 14 G CA 0.260 45.371 45.100 0.018 0.000 0.870 14 G HN 0.356 8.683 8.290 0.062 0.000 0.532 15 C N -0.295 118.980 119.300 -0.041 0.000 3.019 15 C HA 0.183 4.496 4.460 -0.244 0.000 0.295 15 C C 1.376 175.925 174.990 -0.736 0.000 1.256 15 C CA 0.314 59.183 59.018 -0.248 0.000 1.706 15 C CB 1.852 29.628 27.740 0.061 0.000 2.153 15 C HN -0.459 7.733 8.230 0.037 0.060 0.618 16 E N 1.301 121.331 120.200 -0.284 0.000 2.160 16 E HA -0.269 4.010 4.350 -0.118 0.000 0.195 16 E C 1.278 177.767 176.600 -0.185 0.000 0.991 16 E CA 3.194 59.501 56.400 -0.156 0.000 0.810 16 E CB -0.359 29.398 29.700 0.095 0.000 0.742 16 E HN 0.318 8.642 8.360 -0.060 0.000 0.466 17 L N -3.595 117.526 121.223 -0.170 0.000 2.551 17 L HA -0.212 4.105 4.340 -0.038 0.000 0.228 17 L C 0.199 176.988 176.870 -0.134 0.000 1.153 17 L CA 1.799 56.579 54.840 -0.100 0.000 0.851 17 L CB -0.709 41.308 42.059 -0.069 0.000 0.959 17 L HN -0.225 7.882 8.230 -0.163 0.025 0.451 18 L N -3.571 117.474 121.223 -0.298 0.000 2.645 18 L HA -0.161 4.103 4.340 -0.127 0.000 0.235 18 L C -0.189 176.700 176.870 0.030 0.000 1.150 18 L CA 1.211 55.919 54.840 -0.220 0.000 0.911 18 L CB -0.885 40.951 42.059 -0.373 0.000 1.077 18 L HN -0.155 7.561 8.230 -0.524 0.200 0.438 19 F N -0.314 119.595 119.950 -0.067 0.000 1.806 19 F HA 0.122 4.781 4.527 0.219 0.000 0.245 19 F C -1.942 173.973 175.800 0.190 0.000 1.158 19 F CA 0.908 59.009 58.000 0.168 0.000 1.289 19 F CB 4.145 43.353 39.000 0.347 0.000 1.718 19 F HN -0.748 7.491 8.300 0.064 0.100 0.480 20 A N -3.486 119.520 122.820 0.310 0.000 2.716 20 A HA 0.099 4.469 4.320 0.085 0.000 0.206 20 A C -1.756 175.937 177.584 0.183 0.000 1.811 20 A CA 0.588 52.736 52.037 0.184 0.000 1.537 20 A CB 0.067 19.182 19.000 0.191 0.000 0.975 20 A HN -0.507 7.885 8.150 0.403 0.000 0.698 21 K N -3.060 117.429 120.400 0.149 0.000 3.035 21 K HA -0.521 3.834 4.320 0.088 0.018 0.262 21 K C -0.684 176.009 176.600 0.156 0.000 1.024 21 K CA 1.041 57.397 56.287 0.115 0.000 0.748 21 K CB -2.445 30.097 32.500 0.069 0.000 1.247 21 K HN 0.175 8.436 8.250 0.124 0.064 0.482 22 Q N -2.429 117.515 119.800 0.241 0.000 2.230 22 Q HA 0.057 4.495 4.340 0.163 0.000 0.248 22 Q C 0.777 176.894 176.000 0.194 0.000 0.915 22 Q CA -0.226 55.708 55.803 0.218 0.000 0.900 22 Q CB 1.708 30.609 28.738 0.271 0.000 1.229 22 Q HN -0.518 7.925 8.270 0.320 0.019 0.439 23 T N -2.235 112.392 114.554 0.122 0.000 2.942 23 T HA -0.139 4.279 4.350 0.113 0.000 0.265 23 T C 0.286 175.018 174.700 0.053 0.000 1.062 23 T CA 1.322 63.476 62.100 0.090 0.000 1.139 23 T CB 0.461 69.361 68.868 0.053 0.000 0.883 23 T HN 0.260 8.562 8.240 0.102 0.000 0.468 24 S N 0.238 115.953 115.700 0.026 0.000 2.597 24 S HA 0.173 4.696 4.470 -0.090 -0.108 0.274 24 S C -1.832 172.735 174.600 -0.055 0.000 1.132 24 S CA -0.062 58.111 58.200 -0.046 0.000 0.835 24 S CB 2.218 65.384 63.200 -0.056 0.000 1.092 24 S HN -0.788 7.702 8.310 0.049 -0.150 0.457 25 L N 0.202 121.355 121.223 -0.116 0.000 2.393 25 L HA 0.347 4.660 4.340 -0.046 0.000 0.260 25 L C -1.960 174.865 176.870 -0.075 0.000 1.002 25 L CA 0.152 54.931 54.840 -0.102 0.000 0.818 25 L CB 4.776 46.710 42.059 -0.209 0.000 1.369 25 L HN 0.594 8.616 8.230 -0.158 0.113 0.412 26 Q N 0.158 119.947 119.800 -0.017 0.000 2.304 26 Q HA 0.466 5.121 4.340 0.027 -0.299 0.270 26 Q C -1.349 174.687 176.000 0.060 0.000 1.035 26 Q CA -1.575 54.257 55.803 0.049 0.000 0.781 26 Q CB 3.053 31.865 28.738 0.123 0.000 1.261 26 Q HN 0.126 8.393 8.270 -0.005 0.000 0.444 27 L N 4.114 125.359 121.223 0.036 0.000 2.317 27 L HA 0.206 4.552 4.340 0.009 0.000 0.281 27 L C -0.907 175.940 176.870 -0.039 0.000 1.024 27 L CA -0.878 53.965 54.840 0.004 0.000 0.810 27 L CB 1.859 43.914 42.059 -0.007 0.000 1.240 27 L HN 0.109 8.359 8.230 0.033 0.000 0.427 28 D N 2.080 122.441 120.400 -0.064 0.000 2.392 28 D HA 0.170 4.683 4.640 -0.211 0.000 0.228 28 D C -0.270 175.988 176.300 -0.071 0.000 1.074 28 D CA -0.167 53.754 54.000 -0.130 0.000 0.838 28 D CB 1.034 41.748 40.800 -0.143 0.000 1.067 28 D HN 0.118 8.469 8.370 -0.033 0.000 0.511 29 G N 2.506 111.266 108.800 -0.066 0.000 3.119 29 G HA2 0.354 4.299 3.960 -0.026 0.000 0.206 29 G HA3 0.354 4.298 3.960 -0.027 0.000 0.206 29 G C -1.064 173.817 174.900 -0.031 0.000 1.313 29 G CA -0.557 44.522 45.100 -0.035 0.000 1.010 29 G HN -0.199 8.039 8.290 -0.088 0.000 0.578 30 V N -5.135 114.766 119.914 -0.021 0.000 3.219 30 V HA 0.324 4.430 4.120 -0.023 0.000 0.214 30 V C -1.173 174.910 176.094 -0.019 0.000 1.433 30 V CA 0.734 63.022 62.300 -0.019 0.000 1.301 30 V CB 1.617 33.432 31.823 -0.014 0.000 1.160 30 V HN -0.122 8.058 8.190 -0.017 0.000 0.505 31 V N -3.577 116.328 119.914 -0.014 0.000 2.666 31 V HA 0.530 4.640 4.120 -0.016 0.000 0.261 31 V C -2.227 173.861 176.094 -0.010 0.000 0.892 31 V CA -2.187 60.105 62.300 -0.013 0.000 0.937 31 V CB 0.762 32.577 31.823 -0.013 0.000 1.063 31 V HN -0.588 7.595 8.190 -0.012 0.000 0.494 32 P HA 0.362 4.782 4.420 0.000 0.000 0.255 32 P C -0.178 177.118 177.300 -0.006 0.000 1.357 32 P CA -0.059 63.039 63.100 -0.003 0.000 0.839 32 P CB -0.127 31.574 31.700 0.002 0.000 1.356 33 T N 0.548 115.094 114.554 -0.013 0.000 2.803 33 T HA -0.235 4.421 4.350 -0.027 -0.322 0.269 33 T C 1.432 176.121 174.700 -0.018 0.000 1.052 33 T CA 3.764 65.852 62.100 -0.021 0.000 1.136 33 T CB -0.302 68.553 68.868 -0.022 0.000 0.864 33 T HN -0.145 7.978 8.240 -0.013 0.109 0.467 34 G N -0.821 107.973 108.800 -0.010 0.000 3.383 34 G HA2 0.167 4.121 3.960 -0.010 0.000 0.251 34 G HA3 0.167 4.125 3.960 -0.004 0.000 0.251 34 G C -1.094 173.806 174.900 0.000 0.000 1.203 34 G CA -0.277 44.819 45.100 -0.007 0.000 0.852 34 G HN -0.025 8.239 8.290 -0.008 0.021 0.531 35 T N 2.108 116.663 114.554 0.002 0.000 2.887 35 T HA 0.280 4.640 4.350 0.017 0.000 0.288 35 T C -1.593 173.119 174.700 0.019 0.000 1.021 35 T CA -0.751 61.357 62.100 0.014 0.000 1.000 35 T CB 2.484 71.364 68.868 0.020 0.000 1.034 35 T HN -0.383 7.674 8.240 -0.004 0.180 0.467 36 N N 3.588 122.308 118.700 0.034 0.000 2.966 36 N HA 0.192 4.960 4.740 0.046 0.000 0.314 36 N C 0.447 176.005 175.510 0.080 0.000 1.397 36 N CA -1.561 51.519 53.050 0.049 0.000 0.776 36 N CB 0.993 39.503 38.487 0.038 0.000 1.576 36 N HN 0.088 8.489 8.380 0.035 0.000 0.592 37 L N -0.805 120.484 121.223 0.110 0.000 2.012 37 L HA -0.325 4.093 4.340 0.129 0.000 0.210 37 L C 0.752 177.684 176.870 0.102 0.000 1.073 37 L CA 4.193 59.107 54.840 0.123 0.000 0.748 37 L CB 0.082 42.225 42.059 0.141 0.000 0.891 37 L HN 0.236 8.536 8.230 0.117 0.000 0.431 38 N N -2.000 116.749 118.700 0.082 0.000 2.205 38 N HA -0.329 4.453 4.740 0.071 0.000 0.186 38 N C 1.989 177.536 175.510 0.061 0.000 1.015 38 N CA 2.805 55.895 53.050 0.067 0.000 0.862 38 N CB -0.964 37.553 38.487 0.052 0.000 0.986 38 N HN 0.097 8.524 8.380 0.078 0.000 0.429 39 G N -0.195 108.641 108.800 0.059 0.000 2.430 39 G HA2 -0.139 3.850 3.960 0.048 0.000 0.216 39 G HA3 -0.139 3.849 3.960 0.046 0.000 0.216 39 G C 1.318 176.255 174.900 0.062 0.000 1.146 39 G CA 1.104 46.236 45.100 0.053 0.000 0.793 39 G HN -0.585 7.767 8.290 0.060 -0.027 0.537 40 L N 2.087 123.355 121.223 0.075 0.000 2.044 40 L HA -0.175 4.206 4.340 0.068 0.000 0.205 40 L C 2.020 178.950 176.870 0.100 0.000 1.075 40 L CA 2.809 57.699 54.840 0.083 0.000 0.747 40 L CB -0.254 41.860 42.059 0.092 0.000 0.903 40 L HN -0.270 7.895 8.230 0.080 0.114 0.435 41 V N -3.267 116.716 119.914 0.114 0.000 2.261 41 V HA -0.537 3.651 4.120 0.113 0.000 0.246 41 V C 1.952 178.086 176.094 0.067 0.000 1.047 41 V CA 3.723 66.078 62.300 0.092 0.000 1.015 41 V CB -1.333 30.527 31.823 0.062 0.000 0.642 41 V HN 0.092 8.351 8.190 0.115 0.000 0.446 42 Q N -0.966 118.872 119.800 0.063 0.000 2.197 42 Q HA -0.327 4.046 4.340 0.055 0.000 0.207 42 Q C 2.535 178.585 176.000 0.083 0.000 0.984 42 Q CA 2.962 58.802 55.803 0.062 0.000 0.869 42 Q CB -0.310 28.458 28.738 0.051 0.000 0.906 42 Q HN -0.645 7.662 8.270 0.062 0.000 0.426 43 L N -2.827 118.448 121.223 0.085 0.000 2.291 43 L HA -0.106 4.288 4.340 0.090 0.000 0.214 43 L C 1.382 178.337 176.870 0.142 0.000 1.120 43 L CA 2.565 57.462 54.840 0.095 0.000 0.799 43 L CB -0.363 41.740 42.059 0.073 0.000 0.925 43 L HN -0.577 7.582 8.230 0.078 0.118 0.446 44 L N -4.440 116.878 121.223 0.158 0.000 2.286 44 L HA 0.133 4.674 4.340 0.335 0.000 0.203 44 L C 1.114 178.209 176.870 0.374 0.000 1.068 44 L CA 2.261 57.257 54.840 0.260 0.000 0.811 44 L CB 0.763 42.899 42.059 0.128 0.000 0.989 44 L HN -0.207 7.933 8.230 0.123 0.164 0.467 45 K N -2.155 118.376 120.400 0.218 0.000 2.102 45 K HA 0.117 4.659 4.320 0.267 -0.063 0.206 45 K C 2.585 179.268 176.600 0.139 0.000 1.031 45 K CA 1.832 58.229 56.287 0.183 0.000 0.962 45 K CB -0.161 32.384 32.500 0.076 0.000 0.811 45 K HN 0.332 8.668 8.250 0.143 0.000 0.453 46 T N 1.904 116.516 114.554 0.097 0.000 2.822 46 T HA -0.326 4.056 4.350 0.053 0.000 0.270 46 T C 1.325 176.083 174.700 0.095 0.000 1.064 46 T CA 3.429 65.573 62.100 0.074 0.000 1.131 46 T CB -0.879 68.022 68.868 0.056 0.000 0.858 46 T HN -0.207 8.084 8.240 0.085 0.000 0.483 47 N N -2.446 116.340 118.700 0.143 0.000 2.376 47 N HA -0.065 4.752 4.740 0.128 0.000 0.177 47 N C -0.642 175.033 175.510 0.275 0.000 1.024 47 N CA 2.032 55.185 53.050 0.171 0.000 0.893 47 N CB 0.861 39.446 38.487 0.163 0.000 0.980 47 N HN -0.355 8.085 8.380 0.158 0.034 0.439 48 Y N -2.962 117.355 120.300 0.028 0.000 3.284 48 Y HA 0.025 4.519 4.550 -0.092 0.000 0.165 48 Y C -0.781 175.080 175.900 -0.064 0.000 0.881 48 Y CA 0.446 58.499 58.100 -0.077 0.000 1.837 48 Y CB 2.609 40.908 38.460 -0.268 0.000 1.398 48 Y HN -0.587 7.739 8.280 0.284 0.124 0.336 49 V N 0.995 120.994 119.914 0.142 0.000 5.560 49 V HA -0.435 3.955 4.120 0.125 -0.195 0.297 49 V C -0.320 175.732 176.094 -0.070 0.000 0.697 49 V CA 0.962 63.297 62.300 0.058 0.000 1.103 49 V CB -0.140 31.709 31.823 0.043 0.000 1.292 49 V HN -0.322 8.054 8.190 0.310 0.000 0.440 50 K N 4.735 125.078 120.400 -0.094 0.000 2.001 50 K HA -0.222 3.969 4.320 -0.217 0.000 0.208 50 K C 0.615 177.156 176.600 -0.097 0.000 1.048 50 K CA 2.151 58.352 56.287 -0.143 0.000 0.932 50 K CB 0.397 32.824 32.500 -0.122 0.000 0.715 50 K HN -0.112 8.120 8.250 -0.031 0.000 0.437 51 E N -1.988 118.169 120.200 -0.072 0.000 2.620 51 E HA -0.041 4.271 4.350 -0.063 0.000 0.255 51 E C -0.452 176.115 176.600 -0.055 0.000 1.346 51 E CA -0.350 56.011 56.400 -0.064 0.000 1.013 51 E CB 0.957 30.617 29.700 -0.067 0.000 1.131 51 E HN -0.322 7.999 8.360 -0.065 0.000 0.608 52 R N 0.485 120.956 120.500 -0.049 0.000 2.483 52 R HA -0.072 4.243 4.340 -0.041 0.000 0.329 52 R C -0.383 175.895 176.300 -0.038 0.000 0.961 52 R CA -0.381 55.694 56.100 -0.042 0.000 1.041 52 R CB -0.721 29.556 30.300 -0.039 0.000 0.930 52 R HN 0.286 8.528 8.270 -0.048 0.000 0.413 53 P HA -0.150 4.257 4.420 -0.022 0.000 0.222 53 P C 0.218 177.504 177.300 -0.023 0.000 1.147 53 P CA 2.364 65.450 63.100 -0.023 0.000 0.790 53 P CB 0.203 31.894 31.700 -0.015 0.000 0.780 54 D N -3.339 117.046 120.400 -0.024 0.000 2.328 54 D HA -0.056 4.574 4.640 -0.018 0.000 0.221 54 D C 0.719 177.003 176.300 -0.027 0.000 1.072 54 D CA 0.672 54.659 54.000 -0.022 0.000 0.850 54 D CB -0.153 40.635 40.800 -0.020 0.000 0.922 54 D HN 0.190 8.504 8.370 -0.026 0.041 0.516 55 L N -3.764 117.440 121.223 -0.033 0.000 2.416 55 L HA 0.151 4.468 4.340 -0.038 0.000 0.216 55 L C 0.264 177.113 176.870 -0.035 0.000 1.098 55 L CA 1.324 56.141 54.840 -0.038 0.000 0.840 55 L CB 0.397 42.430 42.059 -0.045 0.000 0.981 55 L HN -0.396 7.624 8.230 -0.034 0.189 0.462 56 L N -7.549 113.653 121.223 -0.036 0.000 2.349 56 L HA 0.255 4.580 4.340 -0.024 0.000 0.200 56 L C 0.394 177.249 176.870 -0.025 0.000 1.064 56 L CA 0.173 54.992 54.840 -0.035 0.000 0.821 56 L CB 0.387 42.407 42.059 -0.064 0.000 1.027 56 L HN -1.064 7.144 8.230 -0.037 0.000 0.476 57 V N -4.948 114.950 119.914 -0.025 0.000 3.061 57 V HA -0.285 4.029 4.120 -0.013 -0.202 0.306 57 V C 0.207 176.299 176.094 -0.003 0.000 1.118 57 V CA 0.614 62.906 62.300 -0.013 0.000 1.231 57 V CB 0.582 32.400 31.823 -0.010 0.000 0.956 57 V HN -0.900 7.273 8.190 -0.029 0.000 0.499 58 D N 3.620 124.024 120.400 0.006 0.000 2.084 58 D HA -0.218 4.428 4.640 0.010 0.000 0.196 58 D C 0.508 176.811 176.300 0.005 0.000 0.985 58 D CA 2.738 56.744 54.000 0.010 0.000 0.826 58 D CB 0.951 41.762 40.800 0.018 0.000 0.978 58 D HN 0.489 8.743 8.370 0.010 0.121 0.456 59 Q N -4.706 115.097 119.800 0.005 0.000 1.885 59 Q HA -0.083 4.257 4.340 -0.001 0.000 0.159 59 Q C -0.052 175.950 176.000 0.004 0.000 0.688 59 Q CA 1.122 56.927 55.803 0.003 0.000 0.776 59 Q CB 0.878 29.618 28.738 0.004 0.000 1.171 59 Q HN 0.200 8.475 8.270 0.007 0.000 0.355 60 T N -1.090 113.468 114.554 0.008 0.000 3.219 60 T HA 0.049 4.403 4.350 0.007 0.000 0.249 60 T C 1.322 176.027 174.700 0.010 0.000 1.099 60 T CA 0.246 62.352 62.100 0.009 0.000 0.988 60 T CB -0.111 68.764 68.868 0.012 0.000 0.999 60 T HN -0.106 8.140 8.240 0.010 0.000 0.550 61 G N 2.066 110.870 108.800 0.008 0.000 2.233 61 G HA2 -0.419 3.543 3.960 0.004 0.000 0.270 61 G HA3 -0.419 3.545 3.960 0.007 0.000 0.270 61 G C -0.737 174.171 174.900 0.014 0.000 1.011 61 G CA 0.662 45.767 45.100 0.008 0.000 0.762 61 G HN 0.345 8.546 8.290 0.006 0.092 0.511 62 Q N -1.256 118.555 119.800 0.018 0.000 2.471 62 Q HA 0.099 4.455 4.340 0.027 0.000 0.241 62 Q C -1.091 174.929 176.000 0.033 0.000 0.886 62 Q CA 0.887 56.706 55.803 0.026 0.000 0.953 62 Q CB 1.580 30.334 28.738 0.026 0.000 1.108 62 Q HN -0.290 7.947 8.270 0.016 0.042 0.575 63 T N -4.815 109.758 114.554 0.031 0.000 2.807 63 T HA 0.269 4.652 4.350 0.055 0.000 0.277 63 T C -1.582 173.136 174.700 0.030 0.000 1.006 63 T CA -2.602 59.523 62.100 0.042 0.000 1.006 63 T CB 1.939 70.835 68.868 0.046 0.000 1.274 63 T HN -0.601 7.654 8.240 0.025 0.000 0.569 64 L N -1.082 120.168 121.223 0.045 0.000 2.322 64 L HA 0.463 4.968 4.340 0.008 -0.160 0.269 64 L C -0.150 176.745 176.870 0.041 0.000 1.012 64 L CA -1.064 53.796 54.840 0.033 0.000 0.815 64 L CB 3.302 45.389 42.059 0.047 0.000 1.295 64 L HN 0.236 8.507 8.230 0.068 0.000 0.438 65 R N -1.668 118.849 120.500 0.029 0.000 2.679 65 R HA 0.160 4.726 4.340 0.023 -0.212 0.268 65 R C -0.364 175.961 176.300 0.041 0.000 1.044 65 R CA -1.183 54.933 56.100 0.027 0.000 1.105 65 R CB -1.211 29.097 30.300 0.014 0.000 0.989 65 R HN 0.775 8.942 8.270 0.017 0.113 0.447 66 P HA -0.210 4.236 4.420 0.043 0.000 0.217 66 P C 0.498 177.825 177.300 0.046 0.000 1.148 66 P CA 2.042 65.165 63.100 0.039 0.000 0.828 66 P CB -0.190 31.527 31.700 0.029 0.000 0.783 67 G N -3.456 105.369 108.800 0.043 0.000 2.503 67 G HA2 -0.230 3.759 3.960 0.048 0.000 0.221 67 G HA3 -0.230 3.758 3.960 0.046 0.000 0.221 67 G C -0.972 173.970 174.900 0.070 0.000 1.131 67 G CA 0.508 45.638 45.100 0.051 0.000 0.756 67 G HN 0.166 8.449 8.290 0.034 0.028 0.572 68 I N -0.240 120.382 120.570 0.086 0.000 2.396 68 I HA 0.126 4.500 4.170 0.124 -0.129 0.292 68 I C -0.908 175.279 176.117 0.117 0.000 0.999 68 I CA 0.034 61.409 61.300 0.126 0.000 1.310 68 I CB 1.066 39.173 38.000 0.179 0.000 1.404 68 I HN -0.477 7.760 8.210 0.077 0.019 0.496 69 L N 8.433 129.719 121.223 0.105 0.000 2.264 69 L HA 0.371 4.745 4.340 0.056 0.000 0.287 69 L C -1.405 175.488 176.870 0.038 0.000 1.039 69 L CA -1.230 53.646 54.840 0.061 0.000 0.829 69 L CB 1.393 43.472 42.059 0.033 0.000 1.211 69 L HN 0.754 8.938 8.230 0.113 0.114 0.427 70 V N 5.470 125.403 119.914 0.031 0.000 2.530 70 V HA 0.749 5.058 4.120 -0.145 -0.275 0.282 70 V C -1.017 175.001 176.094 -0.127 0.000 1.048 70 V CA -1.989 60.275 62.300 -0.060 0.000 0.997 70 V CB 0.626 32.459 31.823 0.016 0.000 0.987 70 V HN 0.035 8.257 8.190 0.054 0.000 0.477 71 L N 4.379 125.469 121.223 -0.221 0.000 2.401 71 L HA 0.673 5.114 4.340 -0.170 -0.204 0.266 71 L C -1.292 175.411 176.870 -0.279 0.000 0.991 71 L CA -1.283 53.434 54.840 -0.206 0.000 0.818 71 L CB 3.480 45.444 42.059 -0.159 0.000 1.321 71 L HN -0.489 7.551 8.230 -0.317 0.000 0.413 72 V N 0.635 120.375 119.914 -0.290 0.000 2.409 72 V HA 0.475 4.653 4.120 -0.354 -0.270 0.291 72 V C 0.084 176.027 176.094 -0.251 0.000 1.020 72 V CA -2.878 59.199 62.300 -0.372 0.000 0.848 72 V CB 0.942 32.336 31.823 -0.714 0.000 0.990 72 V HN 0.681 8.633 8.190 -0.246 0.090 0.430 73 N N 7.944 126.531 118.700 -0.189 0.000 2.738 73 N HA -0.368 4.315 4.740 -0.095 0.000 0.249 73 N C -0.116 175.337 175.510 -0.094 0.000 1.047 73 N CA 1.238 54.222 53.050 -0.111 0.000 0.707 73 N CB -1.009 37.437 38.487 -0.068 0.000 0.937 73 N HN 0.277 8.535 8.380 -0.203 0.000 0.545 74 S N -4.982 110.653 115.700 -0.109 0.000 3.698 74 S HA -0.440 3.974 4.470 -0.094 0.000 0.338 74 S C -1.161 173.394 174.600 -0.076 0.000 1.089 74 S CA 1.751 59.899 58.200 -0.086 0.000 0.991 74 S CB -0.245 62.918 63.200 -0.062 0.000 0.909 74 S HN 0.099 8.328 8.310 -0.134 0.000 0.485 75 C N -1.305 117.937 119.300 -0.096 0.000 3.170 75 C HA 0.161 4.585 4.460 -0.060 0.000 0.319 75 C C -1.607 173.325 174.990 -0.095 0.000 1.260 75 C CA -1.802 57.169 59.018 -0.078 0.000 1.374 75 C CB 2.790 30.493 27.740 -0.062 0.000 1.739 75 C HN -0.365 7.696 8.230 -0.127 0.093 0.479 76 D N 3.037 123.398 120.400 -0.066 0.000 2.581 76 D HA -0.184 4.418 4.640 -0.063 0.000 0.238 76 D C 0.461 176.712 176.300 -0.082 0.000 1.145 76 D CA 2.353 56.317 54.000 -0.061 0.000 0.866 76 D CB -0.499 40.282 40.800 -0.031 0.000 1.151 76 D HN 0.208 8.549 8.370 -0.049 0.000 0.500 77 A N 4.654 127.412 122.820 -0.104 0.000 2.123 77 A HA -0.166 4.035 4.320 -0.198 0.000 0.214 77 A C 0.987 178.543 177.584 -0.048 0.000 1.152 77 A CA 2.426 54.383 52.037 -0.133 0.000 0.728 77 A CB 0.537 19.436 19.000 -0.169 0.000 0.814 77 A HN 0.478 8.485 8.150 -0.095 0.086 0.464 78 E N -2.171 118.018 120.200 -0.018 0.000 2.216 78 E HA -0.269 4.165 4.350 0.023 -0.070 0.192 78 E C 1.488 178.100 176.600 0.019 0.000 0.988 78 E CA 2.455 58.862 56.400 0.011 0.000 0.834 78 E CB -0.559 29.150 29.700 0.014 0.000 0.772 78 E HN -0.098 8.209 8.360 -0.027 0.037 0.479 79 V N -1.888 118.032 119.914 0.010 0.000 2.270 79 V HA -0.266 3.866 4.120 0.020 0.000 0.245 79 V C 2.316 178.435 176.094 0.041 0.000 1.043 79 V CA 2.255 64.567 62.300 0.020 0.000 1.014 79 V CB -0.448 31.382 31.823 0.010 0.000 0.645 79 V HN -0.377 7.810 8.190 -0.005 0.000 0.447 80 V N -5.812 114.137 119.914 0.060 0.000 2.407 80 V HA -0.291 3.893 4.120 0.107 0.000 0.248 80 V C 0.860 177.035 176.094 0.134 0.000 1.055 80 V CA 2.357 64.734 62.300 0.129 0.000 1.049 80 V CB 0.016 31.991 31.823 0.254 0.000 0.662 80 V HN -0.757 7.452 8.190 0.032 0.000 0.455 81 G N -3.167 105.701 108.800 0.114 0.000 4.178 81 G HA2 0.031 4.034 3.960 0.072 0.000 0.188 81 G HA3 0.031 4.066 3.960 0.125 0.000 0.188 81 G C -0.055 174.890 174.900 0.076 0.000 0.968 81 G CA -0.058 45.101 45.100 0.098 0.000 0.965 81 G HN -0.741 7.587 8.290 0.088 0.015 0.396 82 G N 2.201 111.046 108.800 0.075 0.000 2.729 82 G HA2 -0.292 3.765 3.960 0.041 0.000 0.216 82 G HA3 -0.292 3.699 3.960 0.052 0.000 0.216 82 G C -0.474 174.470 174.900 0.075 0.000 1.252 82 G CA 0.841 45.975 45.100 0.058 0.000 0.751 82 G HN 0.246 8.588 8.290 0.086 0.000 0.527 83 M N -3.187 116.461 119.600 0.080 0.000 2.821 83 M HA 0.234 4.770 4.480 0.094 0.000 0.432 83 M C -1.954 174.395 176.300 0.082 0.000 1.291 83 M CA -0.172 55.177 55.300 0.082 0.000 0.838 83 M CB 1.855 34.493 32.600 0.064 0.000 1.505 83 M HN -0.742 7.510 8.290 0.076 0.083 0.523 84 D N -0.376 120.083 120.400 0.099 0.000 2.712 84 D HA 0.184 4.861 4.640 0.062 0.000 0.300 84 D C -1.927 174.428 176.300 0.092 0.000 1.521 84 D CA -0.299 53.747 54.000 0.076 0.000 0.790 84 D CB 1.120 41.949 40.800 0.048 0.000 1.155 84 D HN -0.199 8.243 8.370 0.120 0.000 0.456 85 Y N 1.974 122.280 120.300 0.011 0.000 2.613 85 Y HA -0.044 4.506 4.550 0.001 0.000 0.354 85 Y C -0.689 175.213 175.900 0.003 0.000 1.063 85 Y CA -0.553 57.549 58.100 0.003 0.000 1.384 85 Y CB 0.126 38.585 38.460 -0.002 0.000 1.199 85 Y HN -0.564 7.858 8.280 0.237 0.000 0.517 86 V N 4.043 123.832 119.914 -0.207 0.000 2.763 86 V HA -0.152 4.068 4.120 -0.038 -0.123 0.306 86 V C -1.081 174.933 176.094 -0.132 0.000 1.059 86 V CA -0.280 61.939 62.300 -0.135 0.000 1.138 86 V CB 0.230 31.966 31.823 -0.145 0.000 0.940 86 V HN -0.269 7.752 8.190 -0.281 0.000 0.489 87 L N 4.264 125.478 121.223 -0.015 0.000 2.387 87 L HA 0.251 4.630 4.340 0.065 0.000 0.266 87 L C -0.735 176.129 176.870 -0.010 0.000 1.059 87 L CA -0.186 54.669 54.840 0.026 0.000 0.801 87 L CB 2.696 44.787 42.059 0.054 0.000 1.223 87 L HN 0.578 8.696 8.230 -0.002 0.111 0.456 88 N N -2.065 116.638 118.700 0.005 0.000 2.423 88 N HA 0.022 4.754 4.740 -0.013 0.000 0.262 88 N C -1.951 173.560 175.510 0.001 0.000 1.467 88 N CA 0.014 53.059 53.050 -0.008 0.000 0.847 88 N CB 1.291 39.763 38.487 -0.025 0.000 1.394 88 N HN 0.201 8.599 8.380 0.030 0.000 0.495 89 D N -1.983 118.423 120.400 0.010 0.000 9.024 89 D HA -0.195 4.448 4.640 0.005 0.000 0.279 89 D C -0.241 176.072 176.300 0.021 0.000 2.512 89 D CA 1.516 55.520 54.000 0.007 0.000 2.322 89 D CB 0.008 40.803 40.800 -0.008 0.000 0.967 89 D HN -0.498 7.881 8.370 0.015 0.000 0.684 90 G N 1.823 110.642 108.800 0.032 0.000 2.167 90 G HA2 -0.389 3.924 3.960 0.061 0.000 0.194 90 G HA3 -0.389 3.597 3.960 0.044 0.000 0.194 90 G C -1.761 173.165 174.900 0.043 0.000 1.027 90 G CA 0.126 45.253 45.100 0.045 0.000 0.717 90 G HN 0.312 8.618 8.290 0.026 0.000 0.501 91 D N -0.902 119.522 120.400 0.040 0.000 2.385 91 D HA 0.151 4.824 4.640 0.055 0.000 0.254 91 D C -1.437 174.850 176.300 -0.022 0.000 1.053 91 D CA -1.019 53.005 54.000 0.039 0.000 0.992 91 D CB 1.729 42.581 40.800 0.086 0.000 1.145 91 D HN -0.382 8.009 8.370 0.036 0.000 0.523 92 T N 1.798 116.307 114.554 -0.076 0.000 2.921 92 T HA 0.294 4.706 4.350 -0.126 -0.137 0.297 92 T C -2.229 172.335 174.700 -0.226 0.000 1.013 92 T CA -0.389 61.629 62.100 -0.137 0.000 0.990 92 T CB 2.645 71.439 68.868 -0.125 0.000 1.023 92 T HN 0.077 8.269 8.240 -0.080 0.000 0.447 93 V N 5.485 125.225 119.914 -0.289 0.000 2.808 93 V HA 0.974 5.068 4.120 -0.432 -0.234 0.308 93 V C -2.638 173.067 176.094 -0.649 0.000 1.099 93 V CA -2.581 59.447 62.300 -0.454 0.000 0.920 93 V CB 3.687 35.258 31.823 -0.421 0.000 1.014 93 V HN 1.028 8.952 8.190 -0.262 0.109 0.425 94 E N 6.558 126.300 120.200 -0.763 0.000 2.343 94 E HA 0.613 4.696 4.350 -0.723 -0.167 0.270 94 E C -1.607 174.476 176.600 -0.862 0.000 0.895 94 E CA -2.243 53.730 56.400 -0.711 0.000 0.767 94 E CB 4.216 33.711 29.700 -0.342 0.000 1.248 94 E HN -0.195 7.767 8.360 -0.664 0.000 0.440 95 F N 0.563 120.470 119.950 -0.070 0.000 2.610 95 F HA 0.315 4.878 4.527 0.061 0.000 0.355 95 F C -1.545 174.372 175.800 0.194 0.000 1.140 95 F CA -1.166 56.895 58.000 0.102 0.000 1.037 95 F CB 1.586 40.742 39.000 0.259 0.000 1.287 95 F HN -0.208 7.954 8.300 -0.229 0.000 0.457 96 I N 3.538 124.252 120.570 0.240 0.000 2.382 96 I HA 0.418 4.884 4.170 0.213 -0.168 0.286 96 I C -0.573 175.633 176.117 0.148 0.000 1.002 96 I CA -1.256 60.149 61.300 0.176 0.000 1.135 96 I CB 2.483 40.539 38.000 0.093 0.000 1.288 96 I HN -0.328 7.990 8.210 0.180 0.000 0.448 97 S N 6.958 122.743 115.700 0.141 0.000 2.565 97 S HA 0.115 4.795 4.470 0.110 -0.144 0.274 97 S C 0.438 175.091 174.600 0.089 0.000 1.309 97 S CA -0.177 58.090 58.200 0.110 0.000 1.043 97 S CB 0.936 64.197 63.200 0.102 0.000 0.939 97 S HN 0.210 8.611 8.310 0.152 0.000 0.504 98 T N 3.698 118.300 114.554 0.081 0.000 3.313 98 T HA 0.148 4.535 4.350 0.061 0.000 0.266 98 T C 0.012 174.759 174.700 0.079 0.000 0.987 98 T CA 0.388 62.529 62.100 0.067 0.000 1.086 98 T CB 1.310 70.209 68.868 0.052 0.000 1.159 98 T HN 0.525 8.702 8.240 0.081 0.112 0.450 99 L N 3.299 124.567 121.223 0.074 0.000 2.454 99 L HA -0.037 4.349 4.340 0.077 0.000 0.284 99 L C 0.274 177.204 176.870 0.100 0.000 1.139 99 L CA -0.383 54.502 54.840 0.075 0.000 0.911 99 L CB 0.066 42.153 42.059 0.048 0.000 1.262 99 L HN -0.533 7.737 8.230 0.066 0.000 0.453 100 H N 7.303 126.380 119.070 0.012 0.000 2.268 100 H HA -0.193 4.368 4.556 0.008 0.000 0.304 100 H C 1.457 176.788 175.328 0.006 0.000 1.064 100 H CA 2.043 58.095 56.048 0.008 0.000 1.316 100 H CB 0.785 30.551 29.762 0.006 0.000 1.386 100 H HN -0.046 8.354 8.280 0.199 0.000 0.496 101 G N -0.869 107.962 108.800 0.051 0.000 2.595 101 G HA2 -0.405 3.568 3.960 0.022 0.000 0.297 101 G HA3 -0.405 3.529 3.960 -0.043 0.000 0.297 101 G C -0.194 174.670 174.900 -0.060 0.000 1.181 101 G CA 0.446 45.536 45.100 -0.016 0.000 0.963 101 G HN 0.158 8.537 8.290 0.148 0.000 0.541 102 G N 0.000 108.727 108.800 -0.121 0.000 5.446 102 G HA2 0.000 nan 3.960 nan 0.000 0.244 102 G HA3 0.000 3.926 3.960 -0.057 0.000 0.244 102 G CA 0.000 45.034 45.100 -0.110 0.000 0.502 102 G HN 0.000 8.218 8.290 -0.120 0.000 0.925