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 2aff_1_A DATA FIRST_RESID 3 DATA SEQUENCE PTRRLVTIKR SGVDGPHFPL SLSTCLFGRG IECDIRIQLP VVSKQHCKIE DATA SEQUENCE IHEQEAILHN FSSTNPTQVN GSVIDEPVRL KHGDVITIID RSFRYENE 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 3 P HA 0.000 4.383 4.420 -0.062 0.000 0.216 3 P C 0.000 177.257 177.300 -0.072 0.000 1.155 3 P CA 0.000 63.056 63.100 -0.074 0.000 0.800 3 P CB 0.000 31.639 31.700 -0.102 0.000 0.726 4 T N -0.744 113.774 114.554 -0.059 0.000 2.939 4 T HA -0.094 4.224 4.350 -0.053 0.000 0.254 4 T C 0.274 174.913 174.700 -0.102 0.000 1.041 4 T CA 0.444 62.510 62.100 -0.057 0.000 1.142 4 T CB 0.494 69.347 68.868 -0.024 0.000 0.874 4 T HN 0.342 8.553 8.240 -0.049 0.000 0.452 5 R N 2.276 122.714 120.500 -0.103 0.000 2.265 5 R HA 0.459 4.792 4.340 -0.330 -0.191 0.314 5 R C -0.971 175.218 176.300 -0.185 0.000 1.053 5 R CA -0.052 55.936 56.100 -0.186 0.000 0.931 5 R CB 0.964 31.245 30.300 -0.031 0.000 1.024 5 R HN -0.190 8.042 8.270 -0.063 0.000 0.457 6 R N 2.507 122.844 120.500 -0.272 0.000 2.621 6 R HA 0.258 4.535 4.340 -0.106 0.000 0.292 6 R C -2.529 173.713 176.300 -0.096 0.000 0.969 6 R CA -1.002 55.004 56.100 -0.156 0.000 0.887 6 R CB 3.880 34.087 30.300 -0.154 0.000 1.180 6 R HN 0.723 8.732 8.270 -0.435 0.000 0.450 7 L N 3.773 125.049 121.223 0.089 0.000 2.341 7 L HA 0.797 5.448 4.340 0.186 -0.200 0.278 7 L C -2.209 174.846 176.870 0.309 0.000 1.005 7 L CA -1.568 53.418 54.840 0.243 0.000 0.818 7 L CB 3.827 46.128 42.059 0.404 0.000 1.259 7 L HN 0.444 8.737 8.230 0.104 0.000 0.418 8 V N 7.299 127.381 119.914 0.280 0.000 2.435 8 V HA 0.230 4.523 4.120 0.289 0.000 0.290 8 V C -1.087 175.147 176.094 0.232 0.000 1.030 8 V CA -1.279 61.169 62.300 0.248 0.000 0.881 8 V CB 2.659 34.573 31.823 0.152 0.000 0.983 8 V HN 0.475 8.813 8.190 0.246 0.000 0.445 9 T N 9.386 124.051 114.554 0.185 0.000 2.832 9 T HA 0.099 4.312 4.350 -0.227 0.000 0.296 9 T C -0.763 173.841 174.700 -0.160 0.000 0.968 9 T CA 1.388 63.474 62.100 -0.024 0.000 1.107 9 T CB 0.491 69.410 68.868 0.084 0.000 0.916 9 T HN -0.027 8.335 8.240 0.203 0.000 0.517 10 I N 6.966 127.317 120.570 -0.366 0.000 2.392 10 I HA 0.276 4.500 4.170 -0.138 -0.137 0.295 10 I C -0.206 175.776 176.117 -0.225 0.000 0.985 10 I CA -0.876 60.281 61.300 -0.238 0.000 1.221 10 I CB 1.916 39.781 38.000 -0.225 0.000 1.366 10 I HN -0.014 7.766 8.210 -0.717 0.000 0.467 11 K N 4.827 125.150 120.400 -0.129 0.000 2.106 11 K HA 0.268 4.522 4.320 -0.110 0.000 0.246 11 K C 1.288 177.840 176.600 -0.081 0.000 0.987 11 K CA -1.434 54.795 56.287 -0.097 0.000 0.904 11 K CB 1.065 33.528 32.500 -0.062 0.000 1.071 11 K HN -0.241 7.950 8.250 -0.099 0.000 0.453 12 R N -0.442 120.020 120.500 -0.064 0.000 2.159 12 R HA -0.232 4.228 4.340 -0.055 -0.153 0.237 12 R C 0.695 176.973 176.300 -0.038 0.000 1.131 12 R CA 2.336 58.407 56.100 -0.049 0.000 0.982 12 R CB -0.193 30.085 30.300 -0.036 0.000 0.868 12 R HN 0.548 8.782 8.270 -0.060 0.000 0.453 13 S N -4.484 111.195 115.700 -0.035 0.000 2.522 13 S HA -0.070 4.386 4.470 -0.022 0.000 0.227 13 S C 0.457 175.041 174.600 -0.027 0.000 0.986 13 S CA 0.207 58.391 58.200 -0.026 0.000 0.929 13 S CB 0.044 63.231 63.200 -0.022 0.000 0.769 13 S HN -0.600 7.652 8.310 -0.038 0.036 0.529 14 G N 1.857 110.635 108.800 -0.036 0.000 2.131 14 G HA2 -0.320 3.646 3.960 -0.043 0.000 0.223 14 G HA3 -0.320 3.625 3.960 -0.026 0.000 0.223 14 G C -1.461 173.421 174.900 -0.029 0.000 0.990 14 G CA 0.067 45.147 45.100 -0.034 0.000 0.671 14 G HN 0.065 8.133 8.290 -0.046 0.195 0.521 15 V N -4.026 115.869 119.914 -0.032 0.000 2.555 15 V HA 0.380 4.490 4.120 -0.016 0.000 0.302 15 V C -0.999 175.077 176.094 -0.029 0.000 1.038 15 V CA -2.287 59.999 62.300 -0.023 0.000 0.887 15 V CB 2.113 33.926 31.823 -0.017 0.000 0.991 15 V HN -0.916 7.252 8.190 -0.037 0.000 0.434 16 D N 5.535 125.925 120.400 -0.017 0.000 2.345 16 D HA 0.353 5.171 4.640 -0.031 -0.197 0.247 16 D C 0.403 176.699 176.300 -0.007 0.000 1.108 16 D CA 0.203 54.197 54.000 -0.011 0.000 0.894 16 D CB 0.937 41.747 40.800 0.015 0.000 1.203 16 D HN 0.213 8.578 8.370 -0.008 0.000 0.430 17 G N 1.760 110.552 108.800 -0.014 0.000 3.267 17 G HA2 0.426 4.372 3.960 -0.024 0.000 0.200 17 G HA3 0.426 4.368 3.960 -0.031 0.000 0.200 17 G C -2.681 172.186 174.900 -0.055 0.000 1.603 17 G CA -0.125 44.959 45.100 -0.027 0.000 0.753 17 G HN 0.048 8.329 8.290 -0.016 0.000 0.755 18 P HA 0.228 4.408 4.420 -0.399 0.000 0.275 18 P C -1.210 176.041 177.300 -0.082 0.000 1.228 18 P CA -0.324 62.661 63.100 -0.191 0.000 0.786 18 P CB 0.677 32.321 31.700 -0.093 0.000 0.927 19 H N -2.641 116.508 119.070 0.133 0.000 2.533 19 H HA 0.447 5.205 4.556 0.205 -0.080 0.343 19 H C -1.533 173.940 175.328 0.242 0.000 1.160 19 H CA -2.188 53.962 56.048 0.169 0.000 1.218 19 H CB 2.414 32.235 29.762 0.098 0.000 1.566 19 H HN 0.098 7.665 8.280 -1.188 0.000 0.522 20 F N 2.755 122.851 119.950 0.244 0.000 2.403 20 F HA 0.397 4.999 4.527 0.125 0.000 0.355 20 F C -2.553 173.304 175.800 0.096 0.000 1.119 20 F CA -3.623 54.462 58.000 0.141 0.000 1.007 20 F CB 2.218 41.274 39.000 0.094 0.000 1.194 20 F HN 0.942 9.425 8.300 0.497 0.115 0.443 21 P HA 0.176 4.498 4.420 -0.164 0.000 0.282 21 P C -0.611 176.430 177.300 -0.431 0.000 1.274 21 P CA -0.728 62.190 63.100 -0.303 0.000 0.770 21 P CB 0.446 31.997 31.700 -0.248 0.000 0.867 22 L N 6.366 127.474 121.223 -0.192 0.000 2.803 22 L HA 0.023 4.267 4.340 -0.159 0.000 0.241 22 L C -0.296 176.508 176.870 -0.110 0.000 1.404 22 L CA -0.550 54.225 54.840 -0.108 0.000 1.211 22 L CB -2.801 39.301 42.059 0.072 0.000 1.585 22 L HN -0.090 8.076 8.230 -0.107 0.000 0.430 23 S N 0.077 115.667 115.700 -0.183 0.000 2.368 23 S HA -0.260 4.152 4.470 -0.096 0.000 0.225 23 S C 0.896 175.444 174.600 -0.088 0.000 1.030 23 S CA 1.838 59.963 58.200 -0.126 0.000 0.999 23 S CB 0.290 63.403 63.200 -0.144 0.000 0.844 23 S HN -0.166 7.870 8.310 -0.292 0.099 0.459 24 L N 0.243 121.409 121.223 -0.095 0.000 2.461 24 L HA 0.033 4.341 4.340 -0.053 0.000 0.272 24 L C 0.899 177.747 176.870 -0.037 0.000 1.197 24 L CA 0.099 54.906 54.840 -0.056 0.000 0.836 24 L CB 0.561 42.595 42.059 -0.043 0.000 1.105 24 L HN -0.184 7.962 8.230 -0.141 0.000 0.477 25 S N -1.439 114.237 115.700 -0.040 0.000 2.474 25 S HA -0.180 4.263 4.470 -0.045 0.000 0.235 25 S C -0.284 174.292 174.600 -0.040 0.000 0.997 25 S CA 1.696 59.866 58.200 -0.051 0.000 0.949 25 S CB 0.359 63.512 63.200 -0.079 0.000 0.766 25 S HN 0.224 8.509 8.310 -0.042 0.000 0.517 26 T N 1.357 115.900 114.554 -0.019 0.000 2.881 26 T HA 0.676 5.241 4.350 0.022 -0.202 0.290 26 T C -1.355 173.353 174.700 0.014 0.000 1.000 26 T CA -0.522 61.580 62.100 0.003 0.000 0.978 26 T CB 3.343 72.204 68.868 -0.012 0.000 0.997 26 T HN -0.762 7.412 8.240 -0.023 0.053 0.443 27 C N 8.137 127.463 119.300 0.043 0.000 2.322 27 C HA 0.307 5.003 4.460 -0.050 -0.266 0.324 27 C C -2.298 172.661 174.990 -0.051 0.000 1.249 27 C CA -1.819 57.192 59.018 -0.011 0.000 1.453 27 C CB 1.721 29.508 27.740 0.078 0.000 2.145 27 C HN 0.464 8.742 8.230 0.080 0.000 0.466 28 L N 8.668 129.772 121.223 -0.199 0.000 2.305 28 L HA 0.706 5.244 4.340 0.067 -0.158 0.284 28 L C -2.291 174.412 176.870 -0.278 0.000 1.013 28 L CA -1.088 53.680 54.840 -0.120 0.000 0.819 28 L CB 2.792 44.779 42.059 -0.120 0.000 1.227 28 L HN 0.457 8.549 8.230 -0.229 0.000 0.417 29 F N 4.986 124.885 119.950 -0.084 0.000 2.422 29 F HA 1.021 5.643 4.527 -0.175 -0.200 0.333 29 F C 0.477 176.265 175.800 -0.021 0.000 1.095 29 F CA -2.360 55.577 58.000 -0.105 0.000 1.038 29 F CB 2.239 41.171 39.000 -0.112 0.000 1.156 29 F HN 0.975 9.468 8.300 0.504 0.109 0.483 30 G N 0.386 109.251 108.800 0.108 0.000 2.343 30 G HA2 -0.001 4.065 3.960 0.111 0.000 0.289 30 G HA3 -0.001 4.136 3.960 0.102 -0.116 0.289 30 G C -1.609 173.301 174.900 0.017 0.000 1.295 30 G CA 0.573 45.725 45.100 0.088 0.000 0.869 30 G HN 0.024 8.335 8.290 0.036 0.000 0.522 31 R N 0.465 120.979 120.500 0.023 0.000 2.153 31 R HA 0.092 4.428 4.340 -0.006 0.000 0.218 31 R C 0.799 177.093 176.300 -0.010 0.000 1.072 31 R CA 1.170 57.272 56.100 0.003 0.000 0.990 31 R CB 1.193 31.501 30.300 0.014 0.000 0.889 31 R HN -0.028 8.164 8.270 0.048 0.106 0.452 32 G N -1.645 107.149 108.800 -0.010 0.000 2.353 32 G HA2 -0.089 3.861 3.960 -0.017 0.000 0.239 32 G HA3 -0.089 3.856 3.960 -0.026 0.000 0.239 32 G C 0.614 175.490 174.900 -0.040 0.000 1.295 32 G CA -0.485 44.601 45.100 -0.023 0.000 0.884 32 G HN -0.727 7.565 8.290 0.003 0.000 0.537 33 I N 3.666 124.214 120.570 -0.036 0.000 2.252 33 I HA -0.331 3.810 4.170 -0.048 0.000 0.245 33 I C 0.446 176.532 176.117 -0.053 0.000 1.102 33 I CA 1.563 62.838 61.300 -0.042 0.000 1.385 33 I CB 0.438 38.419 38.000 -0.031 0.000 1.064 33 I HN 0.235 8.428 8.210 -0.028 0.000 0.414 34 E N -2.060 118.111 120.200 -0.049 0.000 2.393 34 E HA -0.231 4.092 4.350 -0.047 0.000 0.201 34 E C -0.651 175.904 176.600 -0.075 0.000 1.025 34 E CA 1.027 57.394 56.400 -0.054 0.000 0.856 34 E CB -0.558 29.112 29.700 -0.051 0.000 0.771 34 E HN 0.194 8.529 8.360 -0.041 0.000 0.526 35 C N -0.722 118.523 119.300 -0.090 0.000 2.637 35 C HA -0.106 4.274 4.460 -0.134 0.000 0.418 35 C C 0.306 175.188 174.990 -0.179 0.000 1.319 35 C CA 0.782 59.720 59.018 -0.134 0.000 1.949 35 C CB 0.785 28.450 27.740 -0.124 0.000 2.639 35 C HN -0.568 7.399 8.230 -0.077 0.217 0.594 36 D N 2.839 123.099 120.400 -0.232 0.000 2.178 36 D HA -0.168 4.411 4.640 -0.101 0.000 0.201 36 D C -0.402 175.614 176.300 -0.473 0.000 0.980 36 D CA 2.767 56.628 54.000 -0.231 0.000 0.842 36 D CB 0.553 41.257 40.800 -0.160 0.000 0.948 36 D HN 0.066 8.297 8.370 -0.232 0.000 0.472 37 I N -0.912 119.274 120.570 -0.640 0.000 2.447 37 I HA 0.116 3.912 4.170 -0.623 0.000 0.287 37 I C -2.183 173.729 176.117 -0.342 0.000 1.023 37 I CA -0.689 60.211 61.300 -0.666 0.000 1.083 37 I CB 2.187 39.576 38.000 -1.018 0.000 1.245 37 I HN -0.116 7.714 8.210 -0.603 0.018 0.434 38 R N 7.274 127.644 120.500 -0.218 0.000 2.514 38 R HA 0.879 5.434 4.340 -0.094 -0.271 0.301 38 R C -0.867 175.397 176.300 -0.060 0.000 0.962 38 R CA -1.547 54.486 56.100 -0.111 0.000 0.882 38 R CB 2.697 32.945 30.300 -0.087 0.000 1.143 38 R HN 0.259 8.389 8.270 -0.234 0.000 0.452 39 I N 4.086 124.641 120.570 -0.026 0.000 2.465 39 I HA 0.211 4.382 4.170 0.002 0.000 0.291 39 I C 0.154 176.267 176.117 -0.008 0.000 1.014 39 I CA -1.000 60.298 61.300 -0.003 0.000 1.093 39 I CB 2.516 40.524 38.000 0.014 0.000 1.267 39 I HN -0.145 8.050 8.210 -0.026 0.000 0.431 40 Q N 6.630 126.426 119.800 -0.006 0.000 2.292 40 Q HA -0.015 4.322 4.340 -0.006 0.000 0.247 40 Q C -1.195 174.804 176.000 -0.002 0.000 0.911 40 Q CA -0.121 55.679 55.803 -0.005 0.000 0.948 40 Q CB -1.374 27.361 28.738 -0.006 0.000 1.093 40 Q HN 0.472 8.741 8.270 -0.003 0.000 0.428 41 L N 1.900 123.121 121.223 -0.003 0.000 2.295 41 L HA 0.448 4.789 4.340 0.000 0.000 0.285 41 L C -0.492 176.381 176.870 0.005 0.000 1.035 41 L CA -3.487 51.352 54.840 -0.001 0.000 0.806 41 L CB 1.024 43.079 42.059 -0.006 0.000 1.214 41 L HN -0.551 7.558 8.230 -0.005 0.118 0.426 42 P HA -0.027 4.402 4.420 0.015 0.000 0.230 42 P C -0.416 176.898 177.300 0.023 0.000 1.158 42 P CA 1.281 64.389 63.100 0.015 0.000 0.769 42 P CB 0.169 31.877 31.700 0.012 0.000 0.807 43 V N -6.813 113.115 119.914 0.023 0.000 3.647 43 V HA 0.088 4.233 4.120 0.041 0.000 0.279 43 V C -0.726 175.402 176.094 0.056 0.000 1.314 43 V CA -0.906 61.417 62.300 0.037 0.000 1.125 43 V CB -0.436 31.406 31.823 0.032 0.000 0.907 43 V HN -0.655 7.479 8.190 0.015 0.064 0.434 44 V N 2.670 122.608 119.914 0.040 0.000 2.439 44 V HA 0.008 4.173 4.120 0.075 0.000 0.282 44 V C -0.352 175.809 176.094 0.111 0.000 1.039 44 V CA -1.068 61.262 62.300 0.050 0.000 0.913 44 V CB 1.094 32.898 31.823 -0.031 0.000 0.983 44 V HN -0.642 7.389 8.190 0.026 0.175 0.460 45 S N 6.543 122.379 115.700 0.226 0.000 2.608 45 S HA -0.046 4.499 4.470 0.125 0.000 0.261 45 S C 1.406 176.089 174.600 0.138 0.000 1.314 45 S CA 0.949 59.257 58.200 0.179 0.000 0.992 45 S CB 1.069 64.390 63.200 0.201 0.000 0.935 45 S HN -0.146 8.411 8.310 0.412 0.000 0.564 46 K N 2.177 122.634 120.400 0.095 0.000 2.097 46 K HA -0.335 4.011 4.320 0.044 0.000 0.206 46 K C 1.690 178.321 176.600 0.052 0.000 1.049 46 K CA 4.438 60.759 56.287 0.057 0.000 0.933 46 K CB -0.043 32.479 32.500 0.036 0.000 0.717 46 K HN 0.646 8.951 8.250 0.091 0.000 0.442 47 Q N -5.128 114.717 119.800 0.075 0.000 2.316 47 Q HA 0.012 4.347 4.340 -0.008 0.000 0.235 47 Q C 0.273 176.377 176.000 0.173 0.000 0.863 47 Q CA 0.128 55.949 55.803 0.031 0.000 0.939 47 Q CB 0.670 29.325 28.738 -0.139 0.000 1.108 47 Q HN -0.004 8.330 8.270 0.106 0.000 0.522 48 H N -0.212 118.927 119.070 0.116 0.000 1.453 48 H HA -0.425 4.206 4.556 0.124 0.000 0.090 48 H C -1.665 173.767 175.328 0.173 0.000 1.149 48 H CA 3.771 59.898 56.048 0.132 0.000 1.901 48 H CB -0.143 29.684 29.762 0.109 0.000 2.257 48 H HN -0.034 8.381 8.280 0.225 0.000 0.961 49 C N -1.656 117.828 119.300 0.306 0.000 2.547 49 C HA 0.580 5.298 4.460 0.217 -0.128 0.313 49 C C -2.599 172.587 174.990 0.327 0.000 1.191 49 C CA -2.583 56.578 59.018 0.238 0.000 1.474 49 C CB 2.982 30.757 27.740 0.059 0.000 2.081 49 C HN -0.022 8.451 8.230 0.432 0.016 0.476 50 K N 8.459 129.055 120.400 0.327 0.000 2.397 50 K HA 0.739 5.340 4.320 0.220 -0.150 0.253 50 K C -2.110 174.675 176.600 0.308 0.000 0.932 50 K CA -1.601 54.842 56.287 0.260 0.000 0.795 50 K CB 3.840 36.383 32.500 0.072 0.000 1.159 50 K HN 0.820 9.308 8.250 0.397 0.000 0.424 51 I N 6.271 126.993 120.570 0.254 0.000 2.404 51 I HA 0.602 5.037 4.170 0.163 -0.168 0.293 51 I C -1.285 174.938 176.117 0.176 0.000 0.992 51 I CA -1.173 60.246 61.300 0.198 0.000 1.149 51 I CB 3.036 41.150 38.000 0.190 0.000 1.315 51 I HN 0.901 9.145 8.210 0.232 0.106 0.446 52 E N 6.562 126.879 120.200 0.195 0.000 2.165 52 E HA 0.532 4.920 4.350 0.065 0.000 0.266 52 E C -1.365 175.275 176.600 0.067 0.000 0.889 52 E CA -1.280 55.211 56.400 0.151 0.000 0.756 52 E CB 3.032 32.952 29.700 0.366 0.000 1.131 52 E HN 0.881 9.349 8.360 0.179 0.000 0.411 53 I N 5.258 125.767 120.570 -0.101 0.000 2.330 53 I HA 0.168 4.364 4.170 0.044 0.000 0.289 53 I C -0.751 175.208 176.117 -0.263 0.000 1.001 53 I CA -0.694 60.561 61.300 -0.074 0.000 1.193 53 I CB 0.784 38.775 38.000 -0.015 0.000 1.345 53 I HN 0.289 8.420 8.210 -0.132 0.000 0.461 54 H N 8.055 127.153 119.070 0.047 0.000 2.529 54 H HA 0.333 4.912 4.556 0.039 0.000 0.348 54 H C -0.589 174.760 175.328 0.036 0.000 1.152 54 H CA -1.130 54.942 56.048 0.041 0.000 1.202 54 H CB 2.185 31.972 29.762 0.042 0.000 1.562 54 H HN 0.508 8.914 8.280 0.210 0.000 0.515 55 E N 2.289 122.568 120.200 0.132 0.000 2.208 55 E HA -0.448 3.940 4.350 0.064 0.000 0.202 55 E C 0.658 177.312 176.600 0.090 0.000 1.014 55 E CA 2.551 59.003 56.400 0.086 0.000 0.819 55 E CB -0.083 29.658 29.700 0.069 0.000 0.735 55 E HN 0.528 8.964 8.360 0.127 0.000 0.469 56 Q N -1.614 118.254 119.800 0.114 0.000 1.942 56 Q HA -0.221 4.156 4.340 0.061 0.000 0.203 56 Q C -0.330 175.719 176.000 0.082 0.000 0.987 56 Q CA 2.393 58.244 55.803 0.081 0.000 0.844 56 Q CB 0.581 29.357 28.738 0.063 0.000 0.911 56 Q HN 0.070 8.398 8.270 0.156 0.036 0.423 57 E N -5.657 114.605 120.200 0.105 0.000 2.394 57 E HA 0.139 4.541 4.350 0.087 0.000 0.266 57 E C -2.414 174.247 176.600 0.102 0.000 1.065 57 E CA -0.596 55.856 56.400 0.086 0.000 0.885 57 E CB 3.121 32.852 29.700 0.051 0.000 1.659 57 E HN -0.652 7.794 8.360 0.142 0.000 0.462 58 A N -0.303 122.546 122.820 0.047 0.000 2.288 58 A HA 0.601 5.089 4.320 0.071 -0.125 0.320 58 A C -1.802 175.750 177.584 -0.054 0.000 1.217 58 A CA -1.388 50.654 52.037 0.008 0.000 0.840 58 A CB 1.816 20.772 19.000 -0.073 0.000 1.179 58 A HN 0.540 8.705 8.150 0.025 0.000 0.504 59 I N 4.081 124.643 120.570 -0.014 0.000 2.433 59 I HA 0.409 4.617 4.170 -0.165 -0.136 0.292 59 I C -1.962 174.010 176.117 -0.241 0.000 1.001 59 I CA -1.093 60.125 61.300 -0.136 0.000 1.119 59 I CB 3.321 41.261 38.000 -0.099 0.000 1.289 59 I HN 0.875 9.133 8.210 0.080 0.000 0.438 60 L N 7.572 128.612 121.223 -0.306 0.000 2.282 60 L HA 0.498 4.891 4.340 -0.105 -0.116 0.288 60 L C -2.199 174.469 176.870 -0.338 0.000 1.033 60 L CA -1.484 53.220 54.840 -0.227 0.000 0.807 60 L CB 1.939 43.906 42.059 -0.152 0.000 1.209 60 L HN 0.667 8.731 8.230 -0.278 0.000 0.423 61 H N 7.006 126.145 119.070 0.113 0.000 2.469 61 H HA 0.349 4.920 4.556 0.026 0.000 0.342 61 H C -1.601 173.811 175.328 0.141 0.000 1.115 61 H CA -1.050 55.071 56.048 0.121 0.000 1.204 61 H CB 4.134 34.063 29.762 0.278 0.000 1.492 61 H HN 1.239 9.500 8.280 0.163 0.117 0.499 62 N N 2.568 121.322 118.700 0.090 0.000 2.462 62 N HA 0.012 4.786 4.740 0.057 0.000 0.242 62 N C -0.955 174.505 175.510 -0.083 0.000 1.010 62 N CA -0.728 52.329 53.050 0.012 0.000 0.939 62 N CB -0.341 38.106 38.487 -0.067 0.000 1.127 62 N HN 0.460 8.859 8.380 0.032 0.000 0.509 63 F N 4.439 124.369 119.950 -0.034 0.000 2.749 63 F HA -0.042 4.478 4.527 -0.012 0.000 0.300 63 F C 0.057 175.820 175.800 -0.062 0.000 1.103 63 F CA 0.488 58.474 58.000 -0.024 0.000 1.342 63 F CB 0.879 39.886 39.000 0.011 0.000 1.098 63 F HN -0.256 8.264 8.300 0.367 0.000 0.586 64 S N 0.926 116.618 115.700 -0.012 0.000 2.498 64 S HA -0.085 4.381 4.470 -0.008 0.000 0.314 64 S C 0.118 174.680 174.600 -0.063 0.000 1.141 64 S CA 0.147 58.286 58.200 -0.100 0.000 1.087 64 S CB -0.421 62.524 63.200 -0.426 0.000 1.178 64 S HN -0.235 8.173 8.310 -0.065 -0.137 0.533 65 S N 8.289 123.981 115.700 -0.013 0.000 2.501 65 S HA 0.035 4.482 4.470 -0.038 0.000 0.220 65 S C 1.029 175.627 174.600 -0.005 0.000 0.997 65 S CA 1.976 60.166 58.200 -0.018 0.000 0.919 65 S CB 0.256 63.452 63.200 -0.007 0.000 0.778 65 S HN 0.275 8.598 8.310 0.022 0.000 0.523 66 T N 1.122 115.684 114.554 0.013 0.000 2.939 66 T HA -0.041 4.320 4.350 0.019 0.000 0.254 66 T C 0.081 174.799 174.700 0.029 0.000 1.041 66 T CA 1.965 64.081 62.100 0.026 0.000 1.142 66 T CB 0.596 69.492 68.868 0.047 0.000 0.874 66 T HN 0.134 8.348 8.240 0.020 0.039 0.452 67 N N 1.029 119.748 118.700 0.033 0.000 2.648 67 N HA 0.387 5.151 4.740 0.040 0.000 0.261 67 N C -2.956 172.540 175.510 -0.023 0.000 1.138 67 N CA -1.707 51.374 53.050 0.050 0.000 0.804 67 N CB 2.030 40.605 38.487 0.147 0.000 1.237 67 N HN -0.715 7.679 8.380 0.024 0.000 0.532 68 P HA -0.005 4.452 4.420 -0.141 -0.122 0.267 68 P C -0.553 176.703 177.300 -0.073 0.000 1.200 68 P CA 0.040 63.087 63.100 -0.089 0.000 0.772 68 P CB 0.446 32.117 31.700 -0.048 0.000 0.855 69 T N 3.721 118.202 114.554 -0.122 0.000 2.884 69 T HA -0.079 4.320 4.350 0.081 0.000 0.298 69 T C -0.948 173.748 174.700 -0.006 0.000 0.998 69 T CA 1.511 63.593 62.100 -0.030 0.000 1.124 69 T CB 1.025 69.853 68.868 -0.066 0.000 0.931 69 T HN 0.091 8.376 8.240 -0.162 -0.142 0.531 70 Q N 5.428 125.244 119.800 0.027 0.000 2.245 70 Q HA 0.518 4.948 4.340 0.000 -0.090 0.256 70 Q C -1.470 174.535 176.000 0.009 0.000 0.942 70 Q CA -0.540 55.271 55.803 0.013 0.000 0.896 70 Q CB 2.696 31.447 28.738 0.022 0.000 1.272 70 Q HN 0.457 8.765 8.270 0.063 0.000 0.442 71 V N 2.109 122.023 119.914 -0.000 0.000 2.638 71 V HA 0.677 5.027 4.120 0.010 -0.224 0.306 71 V C 0.244 176.342 176.094 0.006 0.000 1.052 71 V CA -2.613 59.687 62.300 0.001 0.000 0.885 71 V CB 2.669 34.481 31.823 -0.018 0.000 0.999 71 V HN 1.229 9.281 8.190 -0.004 0.135 0.424 72 N N 8.193 126.903 118.700 0.017 0.000 2.708 72 N HA -0.344 4.411 4.740 0.025 0.000 0.249 72 N C -0.217 175.301 175.510 0.013 0.000 1.097 72 N CA 1.489 54.550 53.050 0.018 0.000 0.710 72 N CB -1.033 37.465 38.487 0.017 0.000 1.032 72 N HN 0.812 9.207 8.380 0.024 0.000 0.551 73 G N -4.688 104.119 108.800 0.012 0.000 2.176 73 G HA2 -0.406 3.559 3.960 0.009 0.000 0.252 73 G HA3 -0.406 3.559 3.960 0.008 0.000 0.252 73 G C -1.307 173.596 174.900 0.005 0.000 1.024 73 G CA 0.291 45.396 45.100 0.009 0.000 0.755 73 G HN 0.399 8.675 8.290 0.014 0.023 0.507 74 S N -1.497 114.205 115.700 0.003 0.000 2.536 74 S HA 0.250 4.720 4.470 -0.001 0.000 0.271 74 S C -1.298 173.299 174.600 -0.006 0.000 1.134 74 S CA -1.397 56.802 58.200 -0.002 0.000 0.897 74 S CB 2.474 65.672 63.200 -0.004 0.000 1.094 74 S HN -0.395 7.868 8.310 0.004 0.050 0.473 75 V N 6.089 125.998 119.914 -0.009 0.000 2.740 75 V HA 0.032 4.312 4.120 -0.014 -0.168 0.303 75 V C 0.596 176.676 176.094 -0.024 0.000 1.054 75 V CA 1.262 63.553 62.300 -0.015 0.000 1.106 75 V CB 0.600 32.414 31.823 -0.015 0.000 0.957 75 V HN 0.533 8.719 8.190 -0.007 0.000 0.486 76 I N 1.562 122.112 120.570 -0.034 0.000 2.661 76 I HA 0.254 4.401 4.170 -0.037 0.000 0.292 76 I C -1.471 174.617 176.117 -0.048 0.000 1.189 76 I CA -1.756 59.519 61.300 -0.042 0.000 1.123 76 I CB -1.442 36.528 38.000 -0.050 0.000 1.709 76 I HN -0.031 8.157 8.210 -0.037 0.000 0.566 77 D N 2.065 122.439 120.400 -0.043 0.000 2.228 77 D HA -0.277 4.329 4.640 -0.057 0.000 0.203 77 D C -0.344 175.923 176.300 -0.055 0.000 0.988 77 D CA 2.172 56.142 54.000 -0.049 0.000 0.864 77 D CB 0.683 41.459 40.800 -0.040 0.000 0.928 77 D HN 0.192 8.540 8.370 -0.036 0.000 0.469 78 E N -2.749 117.423 120.200 -0.046 0.000 2.339 78 E HA 0.283 4.607 4.350 -0.044 0.000 0.262 78 E C -2.278 174.299 176.600 -0.038 0.000 0.934 78 E CA -2.880 53.496 56.400 -0.039 0.000 0.802 78 E CB 0.274 29.956 29.700 -0.031 0.000 1.275 78 E HN -0.509 7.789 8.360 -0.042 0.037 0.427 79 P HA 0.067 4.588 4.420 -0.122 -0.174 0.268 79 P C -1.097 176.142 177.300 -0.102 0.000 1.205 79 P CA -0.110 62.948 63.100 -0.070 0.000 0.771 79 P CB 0.565 32.276 31.700 0.017 0.000 0.858 80 V N -1.288 118.533 119.914 -0.155 0.000 2.760 80 V HA 0.438 4.506 4.120 -0.086 0.000 0.309 80 V C -1.167 174.844 176.094 -0.138 0.000 1.077 80 V CA -2.009 60.222 62.300 -0.115 0.000 0.910 80 V CB 3.723 35.492 31.823 -0.089 0.000 1.008 80 V HN 0.317 8.371 8.190 -0.227 0.000 0.424 81 R N 4.394 124.834 120.500 -0.099 0.000 2.389 81 R HA 0.071 4.481 4.340 -0.109 -0.135 0.295 81 R C 0.002 176.234 176.300 -0.112 0.000 1.075 81 R CA 0.131 56.175 56.100 -0.094 0.000 1.005 81 R CB 0.316 30.585 30.300 -0.051 0.000 0.987 81 R HN 0.196 8.421 8.270 -0.074 0.000 0.452 82 L N 3.906 125.023 121.223 -0.176 0.000 2.380 82 L HA 0.029 4.234 4.340 -0.224 0.000 0.273 82 L C -0.739 176.044 176.870 -0.145 0.000 1.138 82 L CA -0.089 54.584 54.840 -0.278 0.000 0.832 82 L CB 0.666 42.333 42.059 -0.653 0.000 1.124 82 L HN 0.764 8.766 8.230 -0.177 0.122 0.454 83 K N 1.621 121.999 120.400 -0.037 0.000 2.371 83 K HA 0.276 4.683 4.320 0.144 0.000 0.251 83 K C -1.056 175.723 176.600 0.299 0.000 0.934 83 K CA -2.152 54.210 56.287 0.125 0.000 0.798 83 K CB 3.398 35.952 32.500 0.090 0.000 1.204 83 K HN -0.239 8.100 8.250 -0.059 -0.125 0.427 84 H N 4.780 123.996 119.070 0.244 0.000 3.187 84 H HA -0.519 4.221 4.556 0.306 0.000 0.286 84 H C 0.884 176.301 175.328 0.149 0.000 0.944 84 H CA 2.258 58.436 56.048 0.216 0.000 1.429 84 H CB -0.308 29.517 29.762 0.106 0.000 1.483 84 H HN 0.569 9.072 8.280 0.371 0.000 0.555 85 G N 7.318 116.367 108.800 0.415 0.000 2.231 85 G HA2 -0.418 3.707 3.960 0.276 0.000 0.206 85 G HA3 -0.418 3.684 3.960 0.236 0.000 0.206 85 G C -0.784 174.230 174.900 0.191 0.000 0.996 85 G CA -0.455 44.813 45.100 0.281 0.000 0.645 85 G HN 0.244 8.719 8.290 0.308 0.000 0.498 86 D N 2.761 123.282 120.400 0.201 0.000 2.390 86 D HA 0.022 4.891 4.640 0.096 -0.172 0.249 86 D C -0.862 175.523 176.300 0.142 0.000 1.144 86 D CA 0.927 55.004 54.000 0.128 0.000 0.880 86 D CB 0.858 41.699 40.800 0.069 0.000 1.182 86 D HN -0.020 8.336 8.370 0.261 0.171 0.451 87 V N 3.847 123.820 119.914 0.098 0.000 2.459 87 V HA 0.208 4.540 4.120 0.145 -0.125 0.295 87 V C -0.805 175.333 176.094 0.072 0.000 1.029 87 V CA -0.940 61.421 62.300 0.102 0.000 0.874 87 V CB 2.276 34.144 31.823 0.076 0.000 0.985 87 V HN -0.328 8.059 8.190 0.074 -0.152 0.438 88 I N 8.061 128.688 120.570 0.095 0.000 2.342 88 I HA 0.265 4.567 4.170 0.022 -0.119 0.291 88 I C -0.777 175.392 176.117 0.087 0.000 1.010 88 I CA -0.505 60.829 61.300 0.057 0.000 1.308 88 I CB 1.245 39.244 38.000 -0.002 0.000 1.400 88 I HN 0.881 9.180 8.210 0.149 0.000 0.488 89 T N 9.745 124.333 114.554 0.058 0.000 2.792 89 T HA 0.455 4.924 4.350 0.041 -0.094 0.280 89 T C -1.294 173.457 174.700 0.086 0.000 0.990 89 T CA -0.563 61.569 62.100 0.053 0.000 0.960 89 T CB 0.790 69.675 68.868 0.028 0.000 0.939 89 T HN 1.307 9.450 8.240 0.040 0.121 0.439 90 I N 7.281 127.903 120.570 0.087 0.000 2.389 90 I HA 0.324 4.607 4.170 0.189 0.000 0.288 90 I C -0.049 176.091 176.117 0.038 0.000 0.999 90 I CA -1.099 60.260 61.300 0.098 0.000 1.129 90 I CB 1.939 39.962 38.000 0.039 0.000 1.288 90 I HN 1.201 9.314 8.210 0.054 0.129 0.444 91 I N 6.142 126.746 120.570 0.057 0.000 4.896 91 I HA -0.641 3.554 4.170 0.040 0.000 0.039 91 I C -0.777 175.343 176.117 0.006 0.000 0.635 91 I CA 3.073 64.391 61.300 0.030 0.000 0.257 91 I CB -0.706 37.305 38.000 0.017 0.000 0.345 91 I HN 0.764 9.037 8.210 0.105 0.000 0.151 92 D N 1.695 122.088 120.400 -0.011 0.000 2.395 92 D HA 0.119 4.746 4.640 -0.021 0.000 0.213 92 D C -0.679 175.588 176.300 -0.055 0.000 1.110 92 D CA 0.320 54.304 54.000 -0.026 0.000 0.835 92 D CB 0.143 40.929 40.800 -0.023 0.000 0.965 92 D HN 0.081 8.444 8.370 -0.012 0.000 0.505 93 R N -1.592 118.868 120.500 -0.066 0.000 2.686 93 R HA 0.429 4.658 4.340 -0.184 0.000 0.286 93 R C -1.973 174.217 176.300 -0.184 0.000 0.969 93 R CA -0.771 55.238 56.100 -0.152 0.000 0.898 93 R CB 4.216 34.440 30.300 -0.127 0.000 1.183 93 R HN 0.592 8.647 8.270 -0.036 0.193 0.456 94 S N 0.204 115.687 115.700 -0.361 0.000 2.595 94 S HA 0.739 5.264 4.470 -0.058 -0.090 0.281 94 S C -1.924 172.339 174.600 -0.561 0.000 1.117 94 S CA -0.933 57.111 58.200 -0.260 0.000 0.873 94 S CB 3.620 66.761 63.200 -0.099 0.000 1.108 94 S HN 0.306 8.356 8.310 -0.434 0.000 0.477 95 F N -0.354 119.605 119.950 0.015 0.000 2.507 95 F HA 0.588 5.358 4.527 0.088 -0.191 0.328 95 F C -0.765 175.089 175.800 0.090 0.000 1.136 95 F CA -1.477 56.566 58.000 0.071 0.000 0.930 95 F CB 3.363 42.423 39.000 0.101 0.000 1.166 95 F HN 1.116 9.438 8.300 0.237 0.121 0.436 96 R N 3.995 124.623 120.500 0.214 0.000 2.298 96 R HA 0.070 4.510 4.340 0.167 0.000 0.310 96 R C -1.691 174.734 176.300 0.210 0.000 1.068 96 R CA -0.587 55.617 56.100 0.175 0.000 0.957 96 R CB 1.755 32.119 30.300 0.107 0.000 1.003 96 R HN 0.123 8.491 8.270 0.164 0.000 0.454 97 Y N 9.347 129.689 120.300 0.070 0.000 2.327 97 Y HA 0.185 4.765 4.550 0.050 0.000 0.336 97 Y C -2.050 173.779 175.900 -0.118 0.000 1.035 97 Y CA -0.397 57.712 58.100 0.015 0.000 1.165 97 Y CB 1.865 40.334 38.460 0.015 0.000 1.181 97 Y HN 0.156 8.608 8.280 0.286 0.000 0.494 98 E N 7.346 127.032 120.200 -0.857 0.000 2.199 98 E HA 0.266 3.876 4.350 -1.234 0.000 0.265 98 E C -1.969 173.895 176.600 -1.226 0.000 0.882 98 E CA -1.601 54.206 56.400 -0.988 0.000 0.759 98 E CB 3.607 33.050 29.700 -0.429 0.000 1.148 98 E HN 0.387 8.254 8.360 -0.822 0.000 0.412 99 N N 4.815 122.630 118.700 -1.474 0.000 2.457 99 N HA 0.047 4.497 4.740 -0.483 0.000 0.250 99 N C -0.570 174.910 175.510 -0.051 0.000 0.982 99 N CA -0.845 51.908 53.050 -0.495 0.000 0.941 99 N CB 1.048 39.520 38.487 -0.027 0.000 1.120 99 N HN 0.138 6.584 8.380 -3.223 0.000 0.505 100 E N 0.000 120.154 120.200 -0.076 0.000 2.725 100 E HA 0.000 4.426 4.350 -0.033 -0.096 0.291 100 E CA 0.000 56.403 56.400 0.005 0.000 0.976 100 E CB 0.000 29.723 29.700 0.038 0.000 0.812 100 E HN 0.000 8.160 8.360 -0.155 0.107 0.440