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 1j3c_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKKDPNAPK RPPSAFFLFC SEYRPKIKSE HPGLSIGDTA KKLGEMWSEQ DATA SEQUENCE SAKDKQPYEQ KAAKLKEKYE KDIAAYRAK 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 4.487 4.480 0.012 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 K N -1.153 119.247 120.400 -0.000 0.000 2.803 2 K HA 0.096 4.421 4.320 0.007 0.000 0.166 2 K C -1.283 175.312 176.600 -0.009 0.000 1.975 2 K CA 0.320 56.609 56.287 0.002 0.000 1.390 2 K CB 1.723 34.229 32.500 0.011 0.000 2.217 2 K HN -0.197 8.051 8.250 -0.004 0.000 0.591 3 K N 0.660 121.055 120.400 -0.010 0.000 2.800 3 K HA 0.116 4.415 4.320 -0.034 0.000 0.275 3 K C -0.500 176.096 176.600 -0.006 0.000 1.294 3 K CA 0.142 56.419 56.287 -0.016 0.000 1.014 3 K CB 0.466 32.962 32.500 -0.007 0.000 1.380 3 K HN -0.376 7.872 8.250 -0.002 0.000 0.543 4 K N 1.087 121.480 120.400 -0.012 0.000 1.985 4 K HA -0.210 4.136 4.320 0.044 0.000 0.210 4 K C -0.208 176.415 176.600 0.037 0.000 1.047 4 K CA 1.914 58.215 56.287 0.025 0.000 0.932 4 K CB 0.154 32.664 32.500 0.018 0.000 0.716 4 K HN 0.207 8.435 8.250 -0.037 0.000 0.439 5 D N -6.912 113.486 120.400 -0.003 0.000 2.648 5 D HA 0.254 4.911 4.640 0.027 0.000 0.244 5 D C -2.126 174.157 176.300 -0.028 0.000 1.244 5 D CA -1.332 52.675 54.000 0.013 0.000 0.772 5 D CB 2.605 43.449 40.800 0.073 0.000 1.379 5 D HN -0.539 7.803 8.370 -0.047 0.000 0.428 6 P HA -0.003 4.398 4.420 -0.031 0.000 0.215 6 P C -0.157 177.124 177.300 -0.033 0.000 1.157 6 P CA 1.407 64.494 63.100 -0.022 0.000 0.856 6 P CB 0.668 32.364 31.700 -0.006 0.000 0.786 7 N N -1.486 117.204 118.700 -0.016 0.000 2.409 7 N HA -0.135 4.594 4.740 -0.020 0.000 0.179 7 N C -0.918 174.552 175.510 -0.068 0.000 1.032 7 N CA 0.221 53.260 53.050 -0.018 0.000 0.898 7 N CB 0.130 38.630 38.487 0.021 0.000 0.971 7 N HN 0.330 8.712 8.380 0.005 0.000 0.441 8 A N -0.654 122.088 122.820 -0.130 0.000 2.425 8 A HA 0.173 4.233 4.320 -0.433 0.000 0.249 8 A C -1.840 175.565 177.584 -0.298 0.000 1.084 8 A CA -2.066 49.746 52.037 -0.375 0.000 0.781 8 A CB 0.177 18.829 19.000 -0.581 0.000 1.019 8 A HN -0.202 7.870 8.150 -0.079 0.031 0.490 9 P HA 0.013 4.317 4.420 -0.194 0.000 0.263 9 P C -1.081 175.969 177.300 -0.417 0.000 1.601 9 P CA -0.596 62.364 63.100 -0.233 0.000 1.161 9 P CB -1.045 30.655 31.700 0.001 0.000 1.730 10 K N 3.101 123.291 120.400 -0.351 0.000 2.213 10 K HA -0.226 3.918 4.320 -0.293 0.000 0.243 10 K C 0.179 176.449 176.600 -0.549 0.000 1.085 10 K CA 0.357 56.435 56.287 -0.349 0.000 0.818 10 K CB 0.667 33.033 32.500 -0.224 0.000 1.106 10 K HN -0.300 7.792 8.250 -0.263 0.000 0.520 11 R N 0.378 120.631 120.500 -0.413 0.000 2.585 11 R HA -0.152 3.889 4.340 -0.499 0.000 0.275 11 R C -1.226 174.796 176.300 -0.465 0.000 1.018 11 R CA -0.960 54.873 56.100 -0.444 0.000 1.072 11 R CB -0.383 29.734 30.300 -0.305 0.000 0.953 11 R HN 0.081 8.178 8.270 -0.288 0.000 0.419 12 P HA 0.267 4.532 4.420 -0.257 0.000 0.281 12 P C -2.159 174.994 177.300 -0.244 0.000 1.252 12 P CA -1.319 61.627 63.100 -0.256 0.000 0.778 12 P CB -0.312 31.353 31.700 -0.058 0.000 0.895 13 P HA 0.213 4.361 4.420 -0.452 0.000 0.323 13 P C -1.503 175.806 177.300 0.015 0.000 1.309 13 P CA -0.998 62.010 63.100 -0.154 0.000 0.739 13 P CB 1.404 33.112 31.700 0.014 0.000 1.454 14 S N -2.561 113.241 115.700 0.170 0.000 2.751 14 S HA 0.075 4.631 4.470 0.142 0.000 0.148 14 S C -0.239 174.504 174.600 0.239 0.000 1.057 14 S CA 0.313 58.624 58.200 0.184 0.000 1.103 14 S CB -0.140 63.163 63.200 0.171 0.000 1.709 14 S HN 0.066 8.542 8.310 0.278 0.000 0.484 15 A N 6.211 129.179 122.820 0.248 0.000 1.315 15 A HA -0.503 4.252 4.320 0.368 -0.215 0.333 15 A C -0.086 177.558 177.584 0.099 0.000 1.730 15 A CA 2.285 54.492 52.037 0.284 0.000 1.091 15 A CB -1.964 17.243 19.000 0.345 0.000 1.471 15 A HN 0.159 8.449 8.150 0.234 0.000 0.722 16 F N 0.331 120.124 119.950 -0.262 0.000 2.063 16 F HA -0.525 3.099 4.527 -1.505 0.000 0.298 16 F C 1.216 176.789 175.800 -0.378 0.000 1.109 16 F CA 4.545 62.100 58.000 -0.741 0.000 1.212 16 F CB 0.073 38.683 39.000 -0.650 0.000 0.973 16 F HN -0.097 8.279 8.300 0.177 0.029 0.480 17 F N -3.034 116.885 119.950 -0.052 0.000 2.161 17 F HA -0.385 4.087 4.527 -0.092 0.000 0.300 17 F C 2.015 177.764 175.800 -0.086 0.000 1.089 17 F CA 4.800 62.761 58.000 -0.064 0.000 1.282 17 F CB -0.224 38.787 39.000 0.019 0.000 1.010 17 F HN -0.345 8.216 8.300 0.434 0.000 0.485 18 L N -2.003 119.326 121.223 0.177 0.000 2.093 18 L HA -0.328 4.129 4.340 0.195 0.000 0.208 18 L C 2.399 179.266 176.870 -0.005 0.000 1.085 18 L CA 2.564 57.517 54.840 0.187 0.000 0.755 18 L CB -0.347 41.947 42.059 0.393 0.000 0.904 18 L HN -0.903 7.366 8.230 0.223 0.095 0.435 19 F N 0.198 119.915 119.950 -0.388 0.000 2.118 19 F HA -0.280 3.918 4.527 -0.548 0.000 0.293 19 F C 1.471 177.023 175.800 -0.414 0.000 1.102 19 F CA 3.539 61.202 58.000 -0.562 0.000 1.247 19 F CB 0.728 39.250 39.000 -0.797 0.000 1.017 19 F HN 0.089 8.217 8.300 -0.119 0.101 0.475 20 C N 0.526 119.636 119.300 -0.318 0.000 2.413 20 C HA -0.594 3.741 4.460 -0.207 0.000 0.277 20 C C 1.795 176.669 174.990 -0.194 0.000 1.228 20 C CA 4.971 63.785 59.018 -0.341 0.000 1.731 20 C CB -0.143 27.180 27.740 -0.696 0.000 2.042 20 C HN 0.747 8.535 8.230 -0.562 0.105 0.468 21 S N -0.143 115.465 115.700 -0.153 0.000 2.419 21 S HA -0.267 4.172 4.470 -0.052 0.000 0.235 21 S C 1.042 175.609 174.600 -0.055 0.000 1.019 21 S CA 3.348 61.515 58.200 -0.055 0.000 0.982 21 S CB -0.286 62.934 63.200 0.033 0.000 0.789 21 S HN -0.127 8.075 8.310 -0.181 0.000 0.490 22 E N -0.645 119.507 120.200 -0.081 0.000 2.307 22 E HA -0.009 4.293 4.350 -0.080 0.000 0.195 22 E C 1.168 177.645 176.600 -0.206 0.000 0.975 22 E CA 1.277 57.613 56.400 -0.106 0.000 0.878 22 E CB 0.541 30.195 29.700 -0.078 0.000 0.845 22 E HN -0.739 7.408 8.360 -0.107 0.148 0.488 23 Y N -0.522 119.522 120.300 -0.427 0.000 2.397 23 Y HA -0.086 4.243 4.550 -0.369 0.000 0.292 23 Y C 1.650 177.431 175.900 -0.198 0.000 1.115 23 Y CA 3.173 61.035 58.100 -0.397 0.000 1.208 23 Y CB 0.554 38.638 38.460 -0.627 0.000 1.046 23 Y HN 0.328 8.364 8.280 -0.073 0.200 0.552 24 R N -0.841 119.647 120.500 -0.020 0.000 2.112 24 R HA -0.390 3.949 4.340 -0.003 0.000 0.242 24 R C -0.603 175.681 176.300 -0.026 0.000 1.137 24 R CA 6.132 62.218 56.100 -0.022 0.000 0.944 24 R CB -2.416 27.859 30.300 -0.043 0.000 0.857 24 R HN 0.286 8.424 8.270 -0.038 0.109 0.435 25 P HA -0.165 4.239 4.420 -0.027 0.000 0.219 25 P C 0.949 178.217 177.300 -0.053 0.000 1.146 25 P CA 2.524 65.596 63.100 -0.046 0.000 0.808 25 P CB -0.595 31.071 31.700 -0.057 0.000 0.779 26 K N -1.111 119.234 120.400 -0.091 0.000 2.025 26 K HA -0.187 4.074 4.320 -0.098 0.000 0.207 26 K C 2.416 179.021 176.600 0.009 0.000 1.049 26 K CA 2.522 58.752 56.287 -0.096 0.000 0.933 26 K CB -0.317 32.049 32.500 -0.224 0.000 0.714 26 K HN -0.546 7.487 8.250 -0.120 0.145 0.438 27 I N -1.455 119.153 120.570 0.063 0.000 2.335 27 I HA -0.356 4.061 4.170 0.412 0.000 0.251 27 I C 2.102 178.363 176.117 0.239 0.000 1.129 27 I CA 2.503 63.940 61.300 0.228 0.000 1.402 27 I CB -1.263 36.789 38.000 0.086 0.000 1.069 27 I HN 0.090 8.237 8.210 0.019 0.075 0.424 28 K N -2.109 118.346 120.400 0.091 0.000 2.103 28 K HA -0.110 4.443 4.320 0.083 -0.184 0.204 28 K C 2.400 179.012 176.600 0.020 0.000 1.052 28 K CA 1.278 57.600 56.287 0.057 0.000 0.945 28 K CB -1.139 31.372 32.500 0.020 0.000 0.722 28 K HN -0.461 7.695 8.250 0.049 0.123 0.443 29 S N -2.334 113.363 115.700 -0.005 0.000 2.442 29 S HA -0.175 4.273 4.470 -0.036 0.000 0.236 29 S C 0.670 175.220 174.600 -0.083 0.000 1.007 29 S CA 2.684 60.860 58.200 -0.040 0.000 0.965 29 S CB 0.036 63.208 63.200 -0.047 0.000 0.773 29 S HN -0.537 7.684 8.310 0.001 0.089 0.504 30 E N -2.202 117.917 120.200 -0.135 0.000 2.485 30 E HA 0.115 4.314 4.350 -0.251 0.000 0.213 30 E C -0.521 175.737 176.600 -0.570 0.000 0.923 30 E CA 0.263 56.447 56.400 -0.361 0.000 1.054 30 E CB 2.688 32.111 29.700 -0.463 0.000 1.077 30 E HN -0.707 7.479 8.360 -0.054 0.142 0.509 31 H N -0.031 119.036 119.070 -0.005 0.000 2.786 31 H HA 0.373 4.930 4.556 0.001 0.000 0.284 31 H C -1.544 173.782 175.328 -0.003 0.000 1.104 31 H CA -2.501 53.547 56.048 -0.001 0.000 1.339 31 H CB 0.368 30.133 29.762 0.005 0.000 1.427 31 H HN 0.100 8.184 8.280 -0.008 0.191 0.497 32 P HA 0.024 4.463 4.420 0.032 0.000 0.218 32 P C 0.692 178.020 177.300 0.046 0.000 1.152 32 P CA 1.115 64.238 63.100 0.037 0.000 0.826 32 P CB 0.646 32.353 31.700 0.011 0.000 0.790 33 G N -1.900 106.933 108.800 0.056 0.000 2.534 33 G HA2 -0.111 3.868 3.960 0.031 0.000 0.217 33 G HA3 -0.111 3.876 3.960 0.044 0.000 0.217 33 G C -0.038 174.890 174.900 0.046 0.000 1.128 33 G CA -0.260 44.866 45.100 0.044 0.000 0.784 33 G HN 0.139 8.469 8.290 0.066 0.000 0.542 34 L N 1.978 123.243 121.223 0.069 0.000 2.694 34 L HA -0.076 4.275 4.340 0.018 0.000 0.287 34 L C -0.559 176.325 176.870 0.022 0.000 1.249 34 L CA -0.213 54.651 54.840 0.040 0.000 1.177 34 L CB -2.023 40.072 42.059 0.059 0.000 1.435 34 L HN -0.358 7.782 8.230 0.109 0.155 0.440 35 S N 2.650 118.358 115.700 0.014 0.000 2.617 35 S HA 0.012 4.489 4.470 0.011 0.000 0.259 35 S C 1.464 176.066 174.600 0.002 0.000 1.301 35 S CA -0.795 57.410 58.200 0.009 0.000 0.984 35 S CB 1.561 64.766 63.200 0.008 0.000 0.954 35 S HN 0.127 8.424 8.310 0.014 0.021 0.572 36 I N 0.715 121.286 120.570 0.001 0.000 2.315 36 I HA -0.373 3.794 4.170 -0.006 0.000 0.251 36 I C 2.144 178.258 176.117 -0.004 0.000 1.125 36 I CA 2.223 63.522 61.300 -0.003 0.000 1.392 36 I CB -1.542 36.457 38.000 -0.000 0.000 1.065 36 I HN 0.493 8.706 8.210 0.003 0.000 0.424 37 G N -0.464 108.335 108.800 -0.002 0.000 2.524 37 G HA2 -0.377 3.582 3.960 -0.002 0.000 0.215 37 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.215 37 G C 1.003 175.900 174.900 -0.005 0.000 1.239 37 G CA 2.081 47.180 45.100 -0.002 0.000 0.798 37 G HN -0.277 7.985 8.290 0.001 0.028 0.557 38 D N 1.386 121.782 120.400 -0.007 0.000 2.219 38 D HA -0.116 4.517 4.640 -0.012 0.000 0.205 38 D C 2.512 178.798 176.300 -0.024 0.000 0.970 38 D CA 3.460 57.451 54.000 -0.014 0.000 0.851 38 D CB 0.086 40.877 40.800 -0.015 0.000 0.943 38 D HN -0.548 7.820 8.370 -0.004 0.000 0.488 39 T N 1.974 116.515 114.554 -0.021 0.000 2.915 39 T HA -0.289 4.037 4.350 -0.040 0.000 0.269 39 T C 1.388 176.073 174.700 -0.024 0.000 1.071 39 T CA 4.357 66.441 62.100 -0.027 0.000 1.132 39 T CB -0.390 68.468 68.868 -0.017 0.000 0.878 39 T HN 0.417 8.522 8.240 -0.013 0.128 0.479 40 A N 1.486 124.296 122.820 -0.017 0.000 1.874 40 A HA -0.130 4.177 4.320 -0.023 0.000 0.214 40 A C 1.115 178.702 177.584 0.005 0.000 1.189 40 A CA 2.651 54.681 52.037 -0.012 0.000 0.615 40 A CB -0.305 18.690 19.000 -0.008 0.000 0.830 40 A HN -0.232 7.786 8.150 -0.014 0.124 0.443 41 K N -3.512 116.890 120.400 0.002 0.000 2.418 41 K HA -0.115 4.218 4.320 0.022 0.000 0.195 41 K C 1.922 178.528 176.600 0.011 0.000 1.035 41 K CA 1.996 58.289 56.287 0.011 0.000 1.003 41 K CB -0.061 32.441 32.500 0.003 0.000 0.793 41 K HN -0.636 7.611 8.250 -0.004 0.000 0.494 42 K N 1.416 121.812 120.400 -0.005 0.000 2.005 42 K HA -0.177 4.134 4.320 -0.015 0.000 0.206 42 K C 1.714 178.322 176.600 0.013 0.000 1.044 42 K CA 2.156 58.433 56.287 -0.016 0.000 0.942 42 K CB -0.360 32.103 32.500 -0.062 0.000 0.727 42 K HN 0.017 8.119 8.250 -0.013 0.140 0.439 43 L N -2.287 118.945 121.223 0.014 0.000 2.189 43 L HA -0.357 4.039 4.340 0.094 0.000 0.214 43 L C 2.054 178.960 176.870 0.060 0.000 1.097 43 L CA 3.586 58.451 54.840 0.041 0.000 0.764 43 L CB -0.280 41.766 42.059 -0.023 0.000 0.900 43 L HN -0.733 7.494 8.230 -0.006 0.000 0.436 44 G N -2.348 106.510 108.800 0.096 0.000 2.394 44 G HA2 -0.349 3.813 3.960 0.337 0.000 0.215 44 G HA3 -0.349 3.715 3.960 0.174 0.000 0.215 44 G C 0.925 175.916 174.900 0.153 0.000 1.165 44 G CA 2.124 47.342 45.100 0.197 0.000 0.784 44 G HN -0.326 7.972 8.290 0.066 0.031 0.535 45 E N 2.020 122.270 120.200 0.082 0.000 2.160 45 E HA -0.275 4.103 4.350 0.046 0.000 0.195 45 E C 2.498 179.126 176.600 0.048 0.000 0.991 45 E CA 3.116 59.547 56.400 0.052 0.000 0.810 45 E CB -0.428 29.288 29.700 0.027 0.000 0.742 45 E HN -0.741 7.579 8.360 0.064 0.078 0.466 46 M N -1.332 118.305 119.600 0.061 0.000 2.160 46 M HA -0.151 4.340 4.480 0.019 0.000 0.264 46 M C 1.571 177.864 176.300 -0.011 0.000 1.073 46 M CA 2.060 57.382 55.300 0.036 0.000 1.142 46 M CB -0.583 32.066 32.600 0.082 0.000 1.358 46 M HN -0.702 7.612 8.290 0.074 0.021 0.422 47 W N -0.355 120.805 121.300 -0.234 0.000 2.317 47 W HA -0.440 3.897 4.660 -0.539 0.000 0.318 47 W C 0.998 177.420 176.519 -0.162 0.000 1.227 47 W CA 3.402 60.557 57.345 -0.317 0.000 1.269 47 W CB -0.277 29.076 29.460 -0.179 0.000 1.155 47 W HN -0.335 7.943 8.180 0.163 0.000 0.484 48 S N -2.755 112.968 115.700 0.039 0.000 2.399 48 S HA -0.255 4.150 4.470 -0.108 0.000 0.231 48 S C 1.455 175.982 174.600 -0.122 0.000 1.022 48 S CA 2.695 60.861 58.200 -0.058 0.000 0.983 48 S CB 0.265 63.482 63.200 0.029 0.000 0.803 48 S HN -0.387 8.042 8.310 0.198 0.000 0.480 49 E N -0.934 119.211 120.200 -0.093 0.000 2.110 49 E HA -0.193 4.116 4.350 -0.069 0.000 0.193 49 E C 0.818 177.334 176.600 -0.140 0.000 0.988 49 E CA 1.355 57.702 56.400 -0.088 0.000 0.804 49 E CB 0.301 29.971 29.700 -0.050 0.000 0.745 49 E HN -0.720 7.502 8.360 -0.053 0.105 0.458 50 Q N -1.094 118.573 119.800 -0.221 0.000 2.479 50 Q HA -0.128 4.105 4.340 -0.179 0.000 0.267 50 Q C -0.492 175.349 176.000 -0.264 0.000 1.071 50 Q CA 0.580 56.224 55.803 -0.265 0.000 0.935 50 Q CB 0.566 29.038 28.738 -0.443 0.000 1.295 50 Q HN -0.428 7.695 8.270 -0.245 0.000 0.476 51 S N -0.718 114.859 115.700 -0.207 0.000 2.307 51 S HA -0.047 4.331 4.470 -0.154 0.000 0.252 51 S C 0.758 175.237 174.600 -0.203 0.000 1.204 51 S CA 0.154 58.253 58.200 -0.168 0.000 1.018 51 S CB 0.607 63.743 63.200 -0.107 0.000 1.077 51 S HN -0.135 8.069 8.310 -0.177 0.000 0.454 52 A N 0.278 123.015 122.820 -0.139 0.000 3.019 52 A HA 0.168 4.391 4.320 -0.161 0.000 0.262 52 A C -0.872 176.650 177.584 -0.104 0.000 1.509 52 A CA 0.581 52.543 52.037 -0.126 0.000 1.159 52 A CB -1.623 17.331 19.000 -0.076 0.000 1.042 52 A HN 0.490 8.577 8.150 -0.105 0.000 0.641 53 K N -1.840 118.478 120.400 -0.136 0.000 2.485 53 K HA 0.072 4.370 4.320 -0.037 0.000 0.200 53 K C 1.110 177.661 176.600 -0.081 0.000 1.352 53 K CA 0.902 57.144 56.287 -0.075 0.000 0.953 53 K CB 1.533 34.001 32.500 -0.054 0.000 1.387 53 K HN -0.320 7.719 8.250 -0.198 0.092 0.512 54 D N -1.303 118.971 120.400 -0.210 0.000 2.228 54 D HA -0.273 4.349 4.640 -0.031 0.000 0.203 54 D C 0.220 176.434 176.300 -0.144 0.000 0.988 54 D CA 2.793 56.643 54.000 -0.250 0.000 0.864 54 D CB -0.804 39.583 40.800 -0.688 0.000 0.928 54 D HN 0.096 8.302 8.370 -0.274 0.000 0.469 55 K N -2.861 117.429 120.400 -0.183 0.000 2.576 55 K HA 0.091 4.645 4.320 0.389 0.000 0.209 55 K C 0.006 176.687 176.600 0.136 0.000 1.049 55 K CA -0.494 55.866 56.287 0.121 0.000 1.140 55 K CB -0.174 32.374 32.500 0.081 0.000 0.871 55 K HN -0.287 7.761 8.250 -0.280 0.034 0.479 56 Q N -0.724 119.140 119.800 0.106 0.000 2.263 56 Q HA 0.268 4.655 4.340 0.079 0.000 0.196 56 Q C -0.858 175.211 176.000 0.116 0.000 0.965 56 Q CA 2.499 58.356 55.803 0.089 0.000 0.851 56 Q CB -0.554 28.214 28.738 0.049 0.000 0.948 56 Q HN -0.004 8.156 8.270 0.092 0.166 0.516 57 P HA 0.083 4.753 4.420 0.064 -0.212 0.220 57 P C 0.607 177.974 177.300 0.112 0.000 1.154 57 P CA 1.391 64.553 63.100 0.103 0.000 0.830 57 P CB 0.147 31.907 31.700 0.100 0.000 0.803 58 Y N -1.235 119.164 120.300 0.164 0.000 2.529 58 Y HA -0.209 4.440 4.550 0.165 0.000 0.290 58 Y C -0.335 175.681 175.900 0.195 0.000 1.177 58 Y CA 0.984 59.205 58.100 0.201 0.000 1.305 58 Y CB -0.264 38.380 38.460 0.308 0.000 1.047 58 Y HN 0.084 8.618 8.280 0.423 0.000 0.522 59 E N -2.122 118.250 120.200 0.287 0.000 2.415 59 E HA -0.173 4.341 4.350 0.273 0.000 0.197 59 E C 0.955 177.643 176.600 0.146 0.000 1.007 59 E CA 1.437 57.976 56.400 0.232 0.000 0.890 59 E CB -0.735 29.090 29.700 0.208 0.000 0.891 59 E HN -0.215 8.204 8.360 0.239 0.085 0.496 60 Q N -1.768 118.093 119.800 0.102 0.000 2.311 60 Q HA -0.181 4.197 4.340 0.064 0.000 0.203 60 Q C 2.054 178.083 176.000 0.048 0.000 0.954 60 Q CA 1.815 57.655 55.803 0.061 0.000 0.885 60 Q CB -0.180 28.580 28.738 0.036 0.000 0.963 60 Q HN -0.513 7.818 8.270 0.102 0.000 0.471 61 K N 1.734 122.160 120.400 0.044 0.000 2.057 61 K HA -0.263 4.058 4.320 0.003 0.000 0.207 61 K C 1.476 178.111 176.600 0.058 0.000 1.049 61 K CA 2.881 59.185 56.287 0.028 0.000 0.931 61 K CB -0.265 32.242 32.500 0.012 0.000 0.714 61 K HN 0.018 8.271 8.250 0.052 0.028 0.440 62 A N -3.727 119.149 122.820 0.092 0.000 2.168 62 A HA -0.017 4.342 4.320 0.065 0.000 0.215 62 A C 0.619 178.243 177.584 0.067 0.000 1.152 62 A CA 1.670 53.757 52.037 0.083 0.000 0.716 62 A CB -0.703 18.366 19.000 0.115 0.000 0.794 62 A HN 0.224 8.447 8.150 0.122 0.000 0.465 63 A N -5.542 117.316 122.820 0.062 0.000 2.308 63 A HA 0.008 4.361 4.320 0.055 0.000 0.217 63 A C 0.113 177.722 177.584 0.042 0.000 1.216 63 A CA 0.606 52.675 52.037 0.053 0.000 0.864 63 A CB -0.149 18.881 19.000 0.052 0.000 0.902 63 A HN -0.503 7.487 8.150 0.064 0.198 0.499 64 K N -2.958 117.465 120.400 0.037 0.000 2.306 64 K HA 0.170 4.506 4.320 0.027 0.000 0.200 64 K C 1.871 178.491 176.600 0.033 0.000 1.083 64 K CA 0.783 57.087 56.287 0.029 0.000 0.959 64 K CB 1.516 34.027 32.500 0.018 0.000 0.994 64 K HN -0.476 7.630 8.250 0.040 0.167 0.492 65 L N -3.195 118.049 121.223 0.034 0.000 2.610 65 L HA -0.010 4.350 4.340 0.034 0.000 0.232 65 L C 0.883 177.805 176.870 0.086 0.000 1.149 65 L CA 1.994 56.857 54.840 0.038 0.000 0.872 65 L CB -0.662 41.401 42.059 0.006 0.000 0.992 65 L HN -0.810 7.440 8.230 0.032 0.000 0.447 66 K N -1.717 118.737 120.400 0.090 0.000 2.323 66 K HA -0.169 4.296 4.320 0.242 0.000 0.197 66 K C 0.926 177.576 176.600 0.083 0.000 1.043 66 K CA 2.094 58.462 56.287 0.134 0.000 0.997 66 K CB -0.219 32.339 32.500 0.096 0.000 0.807 66 K HN 0.141 8.352 8.250 0.065 0.077 0.497 67 E N -1.185 119.048 120.200 0.055 0.000 2.435 67 E HA -0.168 4.190 4.350 0.013 0.000 0.195 67 E C 1.620 178.236 176.600 0.026 0.000 1.029 67 E CA 2.284 58.701 56.400 0.027 0.000 0.865 67 E CB 0.065 29.779 29.700 0.023 0.000 0.833 67 E HN -0.606 7.787 8.360 0.054 0.000 0.510 68 K N -1.564 118.867 120.400 0.052 0.000 2.350 68 K HA 0.016 4.354 4.320 0.029 0.000 0.196 68 K C 1.714 178.364 176.600 0.084 0.000 1.084 68 K CA 1.730 58.047 56.287 0.050 0.000 0.967 68 K CB 0.737 33.266 32.500 0.047 0.000 0.950 68 K HN -0.258 7.987 8.250 0.073 0.049 0.512 69 Y N 1.117 121.398 120.300 -0.032 0.000 2.153 69 Y HA -0.286 4.227 4.550 -0.062 0.000 0.289 69 Y C 1.170 177.053 175.900 -0.029 0.000 1.127 69 Y CA 1.807 59.879 58.100 -0.046 0.000 1.131 69 Y CB 0.071 38.498 38.460 -0.055 0.000 0.995 69 Y HN -0.617 7.786 8.280 0.205 0.000 0.505 70 E N -0.858 119.116 120.200 -0.377 0.000 2.331 70 E HA -0.296 3.636 4.350 -0.697 0.000 0.199 70 E C 1.471 177.933 176.600 -0.230 0.000 1.008 70 E CA 2.779 58.922 56.400 -0.428 0.000 0.843 70 E CB -0.711 28.861 29.700 -0.214 0.000 0.761 70 E HN -0.507 7.783 8.360 -0.116 0.000 0.507 71 K N -4.108 116.217 120.400 -0.126 0.000 2.365 71 K HA 0.087 4.366 4.320 -0.068 0.000 0.195 71 K C 0.718 177.298 176.600 -0.032 0.000 1.079 71 K CA 1.252 57.501 56.287 -0.064 0.000 0.979 71 K CB 0.595 33.077 32.500 -0.030 0.000 0.929 71 K HN -0.415 7.727 8.250 -0.094 0.051 0.523 72 D N -0.016 120.375 120.400 -0.013 0.000 2.216 72 D HA -0.049 4.618 4.640 0.045 0.000 0.208 72 D C 1.709 178.050 176.300 0.069 0.000 0.960 72 D CA 2.584 56.608 54.000 0.039 0.000 0.861 72 D CB 0.930 41.763 40.800 0.055 0.000 0.985 72 D HN -0.353 7.818 8.370 -0.021 0.186 0.493 73 I N 0.788 121.376 120.570 0.030 0.000 2.567 73 I HA -0.407 3.880 4.170 0.195 0.000 0.257 73 I C 0.599 176.759 176.117 0.072 0.000 1.184 73 I CA 1.874 63.226 61.300 0.087 0.000 1.451 73 I CB -0.199 37.793 38.000 -0.013 0.000 1.089 73 I HN 0.100 8.178 8.210 -0.033 0.112 0.441 74 A N -1.274 121.545 122.820 -0.001 0.000 1.933 74 A HA -0.306 4.008 4.320 -0.010 0.000 0.218 74 A C 1.264 178.871 177.584 0.038 0.000 1.175 74 A CA 3.019 55.057 52.037 0.001 0.000 0.628 74 A CB -1.027 17.958 19.000 -0.026 0.000 0.814 74 A HN 0.313 8.396 8.150 -0.039 0.043 0.444 75 A N -3.020 119.838 122.820 0.063 0.000 2.044 75 A HA -0.005 4.333 4.320 0.030 0.000 0.213 75 A C 1.300 178.936 177.584 0.086 0.000 1.169 75 A CA 1.385 53.457 52.037 0.058 0.000 0.724 75 A CB -0.174 18.858 19.000 0.054 0.000 0.840 75 A HN -0.506 7.674 8.150 0.069 0.011 0.463 76 Y N -0.912 119.397 120.300 0.014 0.000 2.333 76 Y HA -0.304 4.259 4.550 0.021 0.000 0.290 76 Y C 1.212 177.125 175.900 0.021 0.000 1.144 76 Y CA 3.269 61.384 58.100 0.024 0.000 1.228 76 Y CB 0.265 38.752 38.460 0.045 0.000 0.985 76 Y HN -0.542 7.808 8.280 0.258 0.086 0.542 77 R N -1.847 118.726 120.500 0.121 0.000 2.056 77 R HA -0.141 4.228 4.340 0.049 0.000 0.220 77 R C 0.355 176.642 176.300 -0.022 0.000 1.187 77 R CA 1.085 57.216 56.100 0.050 0.000 0.932 77 R CB 0.773 31.122 30.300 0.082 0.000 0.821 77 R HN -0.717 7.628 8.270 0.167 0.025 0.449 78 A N -2.281 120.536 122.820 -0.005 0.000 2.687 78 A HA -0.287 4.027 4.320 -0.010 0.000 0.299 78 A C -1.412 176.159 177.584 -0.021 0.000 1.497 78 A CA 0.908 52.934 52.037 -0.019 0.000 0.751 78 A CB -1.744 17.233 19.000 -0.037 0.000 1.048 78 A HN 0.212 8.371 8.150 0.015 0.000 0.464 79 K N 0.000 120.394 120.400 -0.010 0.000 2.780 79 K HA 0.000 4.312 4.320 -0.014 0.000 0.191 79 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 79 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 79 K HN 0.000 8.249 8.250 -0.001 0.000 0.543