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 1wz6_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGARR PMNAFLLFCK RHRSLVRQEH PRLDNRGATK ILADWWAVLD DATA SEQUENCE PKEKQKYTDM AKEYKDAFMK ANPGYRSGPS SG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 0.001 0.000 0.502 2 S N 0.940 116.639 115.700 -0.002 0.000 2.328 2 S HA 0.326 4.795 4.470 -0.002 0.000 0.204 2 S C 0.118 174.718 174.600 -0.001 0.000 1.475 2 S CA -0.017 58.181 58.200 -0.003 0.000 1.148 2 S CB 0.036 63.233 63.200 -0.006 0.000 1.077 2 S HN 0.106 8.415 8.310 -0.003 0.000 0.479 3 S N 3.682 119.383 115.700 0.002 0.000 2.384 3 S HA 0.065 4.535 4.470 0.001 0.000 0.217 3 S C -0.256 174.345 174.600 0.002 0.000 1.041 3 S CA 0.345 58.546 58.200 0.003 0.000 0.948 3 S CB 0.637 63.840 63.200 0.005 0.000 0.872 3 S HN 0.479 8.791 8.310 0.003 0.000 0.512 4 G N -0.175 108.627 108.800 0.004 0.000 4.003 4 G HA2 -0.030 3.932 3.960 0.002 0.000 0.234 4 G HA3 -0.030 3.932 3.960 0.003 0.000 0.234 4 G C -1.522 173.381 174.900 0.005 0.000 3.841 4 G CA 0.161 45.263 45.100 0.003 0.000 0.584 4 G HN -0.078 8.215 8.290 0.005 0.000 0.240 5 S N -0.318 115.385 115.700 0.006 0.000 2.675 5 S HA -0.001 4.473 4.470 0.007 0.000 0.297 5 S C -0.850 173.754 174.600 0.008 0.000 1.035 5 S CA 0.147 58.352 58.200 0.008 0.000 0.852 5 S CB 1.128 64.335 63.200 0.012 0.000 1.051 5 S HN -0.452 7.861 8.310 0.004 0.000 0.451 6 S N 4.364 120.068 115.700 0.007 0.000 2.399 6 S HA 0.263 4.734 4.470 0.002 0.000 0.301 6 S C 0.822 175.428 174.600 0.012 0.000 1.093 6 S CA -0.470 57.733 58.200 0.006 0.000 1.077 6 S CB 0.473 63.674 63.200 0.003 0.000 0.980 6 S HN 0.128 8.443 8.310 0.008 0.000 0.494 7 G N 2.541 111.348 108.800 0.012 0.000 2.614 7 G HA2 -0.229 3.751 3.960 0.033 0.000 0.229 7 G HA3 -0.229 3.739 3.960 0.014 0.000 0.229 7 G C 0.347 175.265 174.900 0.029 0.000 1.232 7 G CA -0.452 44.661 45.100 0.022 0.000 0.857 7 G HN 0.235 8.528 8.290 0.006 0.000 0.560 8 A N 2.368 125.222 122.820 0.057 0.000 1.859 8 A HA -0.213 4.137 4.320 0.050 0.000 0.217 8 A C 0.554 178.174 177.584 0.061 0.000 1.198 8 A CA 1.557 53.636 52.037 0.070 0.000 0.629 8 A CB 0.241 19.308 19.000 0.111 0.000 0.830 8 A HN 0.204 8.398 8.150 0.074 0.000 0.446 9 R N -2.713 117.825 120.500 0.065 0.000 4.599 9 R HA -0.017 4.309 4.340 -0.023 0.000 0.243 9 R C -1.975 174.246 176.300 -0.133 0.000 1.010 9 R CA -0.033 56.070 56.100 0.005 0.000 1.340 9 R CB 0.807 31.137 30.300 0.048 0.000 1.223 9 R HN -0.169 8.156 8.270 0.092 0.000 0.609 10 R N 4.489 124.860 120.500 -0.215 0.000 2.543 10 R HA 0.335 4.264 4.340 -0.685 0.000 0.268 10 R C -0.947 175.121 176.300 -0.388 0.000 1.067 10 R CA -1.641 54.217 56.100 -0.405 0.000 1.142 10 R CB 0.229 30.381 30.300 -0.246 0.000 1.110 10 R HN 0.275 8.462 8.270 -0.138 0.000 0.549 11 P HA 0.036 4.330 4.420 -0.210 0.000 0.200 11 P C -1.335 175.853 177.300 -0.186 0.000 1.186 11 P CA 0.772 63.710 63.100 -0.270 0.000 0.896 11 P CB 0.515 32.096 31.700 -0.197 0.000 0.729 12 M N -6.062 113.457 119.600 -0.136 0.000 3.517 12 M HA 0.174 4.575 4.480 -0.131 0.000 0.293 12 M C -2.792 173.483 176.300 -0.041 0.000 1.404 12 M CA -0.417 54.818 55.300 -0.109 0.000 0.837 12 M CB 2.889 35.405 32.600 -0.140 0.000 1.756 12 M HN -0.262 7.968 8.290 -0.099 0.000 0.474 13 N N -2.008 116.669 118.700 -0.039 0.000 2.825 13 N HA 0.211 4.982 4.740 0.051 0.000 0.253 13 N C 0.309 175.812 175.510 -0.011 0.000 1.426 13 N CA -0.316 52.734 53.050 -0.001 0.000 0.851 13 N CB 3.931 42.404 38.487 -0.022 0.000 1.470 13 N HN -0.193 8.134 8.380 -0.088 0.000 0.517 14 A N 1.473 124.338 122.820 0.076 0.000 1.958 14 A HA -0.320 4.299 4.320 0.389 -0.065 0.221 14 A C 1.808 179.147 177.584 -0.408 0.000 1.178 14 A CA 3.311 55.472 52.037 0.207 0.000 0.642 14 A CB -0.306 18.987 19.000 0.488 0.000 0.816 14 A HN 0.727 8.947 8.150 0.116 0.000 0.453 15 F N -1.380 117.902 119.950 -1.113 0.000 2.179 15 F HA -0.263 2.160 4.527 -3.506 0.000 0.292 15 F C 0.941 176.263 175.800 -0.796 0.000 1.089 15 F CA 2.272 59.122 58.000 -1.917 0.000 1.295 15 F CB -0.109 37.878 39.000 -1.688 0.000 1.041 15 F HN -0.295 7.743 8.300 -0.418 0.010 0.487 16 L N -1.743 119.034 121.223 -0.743 0.000 2.349 16 L HA -0.372 3.393 4.340 -0.958 0.000 0.220 16 L C 2.059 178.700 176.870 -0.382 0.000 1.130 16 L CA 2.702 57.169 54.840 -0.621 0.000 0.791 16 L CB -0.627 41.256 42.059 -0.294 0.000 0.918 16 L HN -0.157 7.796 8.230 -0.365 0.058 0.444 17 L N -1.523 119.547 121.223 -0.255 0.000 2.068 17 L HA -0.347 4.013 4.340 0.034 0.000 0.204 17 L C 1.777 178.696 176.870 0.082 0.000 1.076 17 L CA 2.959 57.821 54.840 0.036 0.000 0.753 17 L CB -0.136 42.150 42.059 0.378 0.000 0.910 17 L HN 0.370 8.255 8.230 -0.313 0.158 0.439 18 F N 0.263 119.941 119.950 -0.453 0.000 2.269 18 F HA -0.219 4.512 4.527 0.341 0.000 0.301 18 F C 1.640 177.465 175.800 0.042 0.000 1.082 18 F CA 2.431 60.318 58.000 -0.188 0.000 1.360 18 F CB 0.007 38.803 39.000 -0.341 0.000 1.041 18 F HN -0.678 7.236 8.300 -0.522 0.073 0.512 19 C N -0.322 118.949 119.300 -0.049 0.000 2.475 19 C HA -0.369 4.128 4.460 0.061 0.000 0.279 19 C C 1.370 176.311 174.990 -0.082 0.000 1.322 19 C CA 3.768 62.712 59.018 -0.122 0.000 1.734 19 C CB 0.032 27.485 27.740 -0.478 0.000 2.005 19 C HN 0.239 8.151 8.230 -0.323 0.124 0.495 20 K N -1.535 118.812 120.400 -0.089 0.000 2.439 20 K HA -0.186 4.089 4.320 -0.074 0.000 0.197 20 K C 1.398 177.992 176.600 -0.010 0.000 1.041 20 K CA 2.475 58.728 56.287 -0.057 0.000 0.970 20 K CB -0.569 31.888 32.500 -0.072 0.000 0.773 20 K HN -0.531 7.550 8.250 -0.119 0.097 0.479 21 R N -3.405 117.114 120.500 0.032 0.000 2.142 21 R HA 0.100 4.428 4.340 -0.020 0.000 0.204 21 R C 1.942 178.157 176.300 -0.143 0.000 1.059 21 R CA 2.070 58.161 56.100 -0.015 0.000 1.055 21 R CB 0.844 31.190 30.300 0.077 0.000 0.976 21 R HN -0.562 7.640 8.270 0.068 0.109 0.483 22 H N -1.328 117.632 119.070 -0.184 0.000 2.551 22 H HA 0.088 4.636 4.556 -0.014 0.000 0.266 22 H C 1.507 176.792 175.328 -0.072 0.000 0.964 22 H CA 1.458 57.446 56.048 -0.101 0.000 1.180 22 H CB -0.018 29.670 29.762 -0.124 0.000 1.408 22 H HN 0.336 8.560 8.280 0.114 0.124 0.563 23 R N 0.527 121.035 120.500 0.013 0.000 2.168 23 R HA -0.460 3.811 4.340 -0.053 0.037 0.242 23 R C 1.830 178.110 176.300 -0.033 0.000 1.123 23 R CA 4.400 60.479 56.100 -0.034 0.000 0.928 23 R CB -0.764 29.508 30.300 -0.047 0.000 0.873 23 R HN 0.327 8.543 8.270 0.007 0.059 0.434 24 S N -1.551 114.135 115.700 -0.022 0.000 2.365 24 S HA -0.279 4.181 4.470 -0.017 0.000 0.225 24 S C 2.067 176.671 174.600 0.007 0.000 1.039 24 S CA 3.147 61.339 58.200 -0.013 0.000 1.033 24 S CB -0.657 62.534 63.200 -0.015 0.000 0.887 24 S HN 0.031 8.325 8.310 -0.027 0.000 0.447 25 L N 1.186 122.432 121.223 0.038 0.000 1.976 25 L HA -0.385 4.030 4.340 0.125 0.000 0.223 25 L C 1.763 178.668 176.870 0.058 0.000 1.081 25 L CA 3.168 58.084 54.840 0.128 0.000 0.784 25 L CB -1.100 41.163 42.059 0.340 0.000 0.896 25 L HN -0.263 7.924 8.230 0.027 0.059 0.438 26 V N -0.377 119.468 119.914 -0.114 0.000 2.220 26 V HA -0.554 3.499 4.120 -0.111 0.000 0.246 26 V C 2.640 178.752 176.094 0.030 0.000 1.049 26 V CA 4.638 66.847 62.300 -0.152 0.000 1.003 26 V CB -0.551 31.056 31.823 -0.360 0.000 0.634 26 V HN 0.404 8.506 8.190 -0.146 0.000 0.444 27 R N -1.556 118.935 120.500 -0.016 0.000 2.178 27 R HA -0.432 4.050 4.340 0.013 -0.135 0.257 27 R C 3.044 179.349 176.300 0.008 0.000 1.163 27 R CA 3.277 59.379 56.100 0.002 0.000 0.981 27 R CB -0.444 29.847 30.300 -0.014 0.000 0.878 27 R HN 0.206 8.447 8.270 -0.049 0.000 0.454 28 Q N -2.109 117.691 119.800 -0.000 0.000 1.994 28 Q HA -0.248 4.082 4.340 -0.016 0.000 0.198 28 Q C 2.810 178.766 176.000 -0.073 0.000 0.976 28 Q CA 2.491 58.285 55.803 -0.016 0.000 0.828 28 Q CB -0.104 28.636 28.738 0.003 0.000 0.894 28 Q HN 0.298 8.354 8.270 0.006 0.217 0.432 29 E N -3.763 116.366 120.200 -0.118 0.000 2.401 29 E HA -0.222 3.953 4.350 -0.292 0.000 0.199 29 E C 0.201 176.246 176.600 -0.926 0.000 1.023 29 E CA 1.405 57.542 56.400 -0.438 0.000 0.859 29 E CB 0.412 29.898 29.700 -0.357 0.000 0.780 29 E HN -0.001 8.241 8.360 -0.023 0.105 0.523 30 H N -4.243 114.819 119.070 -0.013 0.000 2.809 30 H HA 0.404 4.957 4.556 -0.006 0.000 0.268 30 H C -2.237 173.073 175.328 -0.030 0.000 1.403 30 H CA -2.482 53.553 56.048 -0.021 0.000 1.564 30 H CB 0.064 29.804 29.762 -0.037 0.000 1.834 30 H HN 0.202 8.282 8.280 -0.028 0.183 0.613 31 P HA 0.061 4.576 4.420 0.019 -0.084 0.217 31 P C 0.706 178.020 177.300 0.025 0.000 1.154 31 P CA 1.410 64.524 63.100 0.022 0.000 0.841 31 P CB 0.452 32.154 31.700 0.004 0.000 0.790 32 R N -2.185 118.333 120.500 0.030 0.000 2.117 32 R HA -0.228 4.121 4.340 0.014 0.000 0.243 32 R C 0.268 176.582 176.300 0.022 0.000 1.143 32 R CA 1.497 57.611 56.100 0.024 0.000 0.968 32 R CB -0.647 29.669 30.300 0.027 0.000 0.863 32 R HN -0.040 8.250 8.270 0.033 0.000 0.444 33 L N -2.437 118.807 121.223 0.036 0.000 2.484 33 L HA -0.172 4.172 4.340 0.006 0.000 0.297 33 L C -0.099 176.769 176.870 -0.003 0.000 1.292 33 L CA 1.321 56.169 54.840 0.013 0.000 0.827 33 L CB -0.053 42.011 42.059 0.008 0.000 1.077 33 L HN -0.240 8.022 8.230 0.067 0.009 0.560 34 D N -1.459 118.931 120.400 -0.016 0.000 2.392 34 D HA 0.155 4.787 4.640 -0.014 0.000 0.246 34 D C 0.534 176.817 176.300 -0.027 0.000 1.013 34 D CA -0.966 53.023 54.000 -0.018 0.000 0.993 34 D CB 2.986 43.777 40.800 -0.016 0.000 1.219 34 D HN -0.193 8.163 8.370 -0.023 0.000 0.538 35 N N 0.821 119.506 118.700 -0.026 0.000 2.247 35 N HA -0.370 4.349 4.740 -0.035 0.000 0.189 35 N C 1.136 176.627 175.510 -0.031 0.000 1.009 35 N CA 3.598 56.629 53.050 -0.031 0.000 0.872 35 N CB 0.122 38.593 38.487 -0.027 0.000 0.980 35 N HN 0.389 8.757 8.380 -0.021 0.000 0.436 36 R N -1.878 118.605 120.500 -0.028 0.000 2.112 36 R HA -0.028 4.299 4.340 -0.022 0.000 0.216 36 R C 2.259 178.537 176.300 -0.037 0.000 1.080 36 R CA 2.617 58.701 56.100 -0.026 0.000 0.996 36 R CB -0.603 29.684 30.300 -0.022 0.000 0.902 36 R HN 0.276 8.495 8.270 -0.025 0.036 0.449 37 G N -0.788 107.986 108.800 -0.043 0.000 2.414 37 G HA2 -0.147 3.775 3.960 -0.062 0.000 0.215 37 G HA3 -0.147 3.779 3.960 -0.057 0.000 0.215 37 G C 0.819 175.659 174.900 -0.099 0.000 1.188 37 G CA 1.271 46.333 45.100 -0.063 0.000 0.783 37 G HN -0.812 7.356 8.290 -0.036 0.101 0.537 38 A N 0.645 123.412 122.820 -0.089 0.000 1.978 38 A HA -0.198 4.019 4.320 -0.172 0.000 0.220 38 A C 1.944 179.455 177.584 -0.122 0.000 1.170 38 A CA 3.004 54.969 52.037 -0.119 0.000 0.636 38 A CB -0.718 18.237 19.000 -0.076 0.000 0.810 38 A HN 0.601 8.602 8.150 -0.061 0.113 0.448 39 T N -2.322 112.189 114.554 -0.073 0.000 3.055 39 T HA -0.212 4.116 4.350 -0.036 0.000 0.265 39 T C 1.479 176.176 174.700 -0.005 0.000 1.111 39 T CA 4.129 66.211 62.100 -0.030 0.000 1.118 39 T CB -0.187 68.675 68.868 -0.009 0.000 0.909 39 T HN -0.419 7.676 8.240 -0.060 0.109 0.501 40 K N 2.128 122.499 120.400 -0.048 0.000 2.305 40 K HA -0.084 4.230 4.320 -0.011 0.000 0.199 40 K C 1.895 178.455 176.600 -0.067 0.000 1.047 40 K CA 2.280 58.541 56.287 -0.043 0.000 0.976 40 K CB -0.091 32.378 32.500 -0.052 0.000 0.765 40 K HN -0.186 7.832 8.250 -0.072 0.189 0.474 41 I N -0.027 120.447 120.570 -0.159 0.000 2.400 41 I HA -0.360 3.708 4.170 -0.170 0.000 0.248 41 I C 1.307 177.259 176.117 -0.274 0.000 1.109 41 I CA 3.568 64.704 61.300 -0.274 0.000 1.425 41 I CB 0.182 37.879 38.000 -0.506 0.000 1.094 41 I HN -0.484 7.483 8.210 -0.180 0.135 0.425 42 L N -0.778 120.331 121.223 -0.189 0.000 2.046 42 L HA -0.454 3.890 4.340 0.006 0.000 0.208 42 L C 1.640 178.672 176.870 0.269 0.000 1.077 42 L CA 3.429 58.291 54.840 0.038 0.000 0.747 42 L CB -0.754 41.332 42.059 0.046 0.000 0.896 42 L HN -0.380 7.746 8.230 -0.173 0.000 0.432 43 A N -1.383 121.583 122.820 0.243 0.000 1.852 43 A HA -0.567 3.999 4.320 0.410 0.000 0.217 43 A C 1.770 179.479 177.584 0.208 0.000 1.215 43 A CA 3.479 55.662 52.037 0.243 0.000 0.641 43 A CB -1.322 17.722 19.000 0.074 0.000 0.838 43 A HN -0.433 7.808 8.150 0.151 0.000 0.450 44 D N -0.998 119.498 120.400 0.160 0.000 2.126 44 D HA -0.308 4.395 4.640 0.106 0.000 0.190 44 D C 1.812 178.259 176.300 0.244 0.000 1.001 44 D CA 3.066 57.170 54.000 0.173 0.000 0.841 44 D CB -0.258 40.658 40.800 0.193 0.000 0.949 44 D HN -0.705 7.734 8.370 0.115 0.000 0.446 45 W N -0.713 120.608 121.300 0.036 0.000 2.290 45 W HA -0.276 4.411 4.660 0.045 0.000 0.311 45 W C 1.209 177.525 176.519 -0.337 0.000 1.238 45 W CA 3.140 60.490 57.345 0.008 0.000 1.255 45 W CB -0.899 28.719 29.460 0.263 0.000 1.145 45 W HN -0.359 8.151 8.180 0.550 0.000 0.506 46 W N -3.077 117.994 121.300 -0.381 0.000 2.444 46 W HA -0.358 3.578 4.660 -1.206 0.000 0.308 46 W C 1.694 178.037 176.519 -0.295 0.000 1.183 46 W CA 1.282 58.242 57.345 -0.641 0.000 1.340 46 W CB 0.827 30.084 29.460 -0.338 0.000 1.138 46 W HN -0.188 7.899 8.180 0.201 0.214 0.510 47 A N -2.308 120.520 122.820 0.012 0.000 2.042 47 A HA -0.258 4.025 4.320 -0.062 0.000 0.222 47 A C 1.013 178.502 177.584 -0.158 0.000 1.167 47 A CA 2.416 54.418 52.037 -0.058 0.000 0.649 47 A CB -0.083 18.927 19.000 0.016 0.000 0.809 47 A HN 0.491 8.562 8.150 0.168 0.181 0.457 48 V N -6.080 113.740 119.914 -0.157 0.000 2.812 48 V HA 0.245 4.281 4.120 -0.140 0.000 0.344 48 V C -1.204 174.755 176.094 -0.224 0.000 1.244 48 V CA -1.310 60.900 62.300 -0.150 0.000 1.447 48 V CB -0.811 30.967 31.823 -0.075 0.000 1.534 48 V HN -0.149 7.741 8.190 -0.117 0.230 0.590 49 L N 0.329 121.330 121.223 -0.370 0.000 2.346 49 L HA 0.271 4.472 4.340 -0.232 0.000 0.274 49 L C -1.335 175.345 176.870 -0.317 0.000 1.007 49 L CA -1.266 53.337 54.840 -0.396 0.000 0.818 49 L CB 3.271 44.888 42.059 -0.737 0.000 1.284 49 L HN -0.401 7.502 8.230 -0.445 0.061 0.424 50 D N 3.306 123.598 120.400 -0.179 0.000 2.414 50 D HA 0.185 4.747 4.640 -0.129 0.000 0.251 50 D C -0.356 175.866 176.300 -0.131 0.000 1.252 50 D CA -1.502 52.424 54.000 -0.124 0.000 0.999 50 D CB 0.873 41.639 40.800 -0.057 0.000 1.093 50 D HN -0.032 8.271 8.370 -0.113 0.000 0.515 51 P HA -0.075 4.305 4.420 -0.065 0.000 0.215 51 P C 1.391 178.689 177.300 -0.002 0.000 1.160 51 P CA 2.569 65.641 63.100 -0.046 0.000 0.869 51 P CB 0.391 32.074 31.700 -0.029 0.000 0.782 52 K N -0.788 119.612 120.400 0.001 0.000 2.097 52 K HA -0.434 3.896 4.320 0.017 0.000 0.214 52 K C 2.317 178.940 176.600 0.038 0.000 1.052 52 K CA 4.614 60.911 56.287 0.016 0.000 0.932 52 K CB -0.744 31.760 32.500 0.006 0.000 0.716 52 K HN 0.326 8.570 8.250 -0.010 0.000 0.455 53 E N -2.586 117.648 120.200 0.056 0.000 2.028 53 E HA -0.301 4.081 4.350 0.053 0.000 0.191 53 E C 2.357 179.135 176.600 0.297 0.000 0.988 53 E CA 3.717 60.199 56.400 0.137 0.000 0.799 53 E CB -0.328 29.507 29.700 0.225 0.000 0.755 53 E HN 0.228 8.614 8.360 0.032 -0.007 0.447 54 K N -0.611 119.901 120.400 0.187 0.000 2.063 54 K HA -0.406 4.200 4.320 0.477 0.000 0.208 54 K C 2.335 179.122 176.600 0.311 0.000 1.048 54 K CA 3.614 60.047 56.287 0.243 0.000 0.928 54 K CB -0.135 32.334 32.500 -0.052 0.000 0.713 54 K HN -0.593 7.609 8.250 0.024 0.062 0.442 55 Q N -0.412 119.488 119.800 0.167 0.000 1.956 55 Q HA -0.382 4.040 4.340 0.137 0.000 0.208 55 Q C 1.816 177.901 176.000 0.141 0.000 0.998 55 Q CA 3.494 59.375 55.803 0.130 0.000 0.855 55 Q CB -0.350 28.430 28.738 0.069 0.000 0.928 55 Q HN 0.648 8.779 8.270 0.107 0.203 0.418 56 K N -0.947 119.500 120.400 0.080 0.000 2.059 56 K HA -0.439 3.893 4.320 0.021 0.000 0.212 56 K C 2.511 179.163 176.600 0.086 0.000 1.050 56 K CA 3.042 59.339 56.287 0.017 0.000 0.927 56 K CB -0.683 31.764 32.500 -0.089 0.000 0.714 56 K HN -0.602 7.680 8.250 0.054 0.000 0.447 57 Y N -0.087 120.341 120.300 0.213 0.000 2.145 57 Y HA -0.170 4.536 4.550 0.260 0.000 0.286 57 Y C 2.842 178.887 175.900 0.242 0.000 1.145 57 Y CA 1.716 59.987 58.100 0.286 0.000 1.148 57 Y CB -0.529 38.219 38.460 0.480 0.000 0.981 57 Y HN 0.000 8.379 8.280 0.261 0.058 0.507 58 T N 1.097 115.898 114.554 0.412 0.000 2.699 58 T HA -0.516 4.005 4.350 0.285 0.000 0.268 58 T C 1.964 176.778 174.700 0.190 0.000 1.036 58 T CA 5.615 67.882 62.100 0.278 0.000 1.147 58 T CB -0.444 68.564 68.868 0.233 0.000 0.862 58 T HN 0.698 9.001 8.240 0.432 0.196 0.446 59 D N 1.855 122.346 120.400 0.151 0.000 2.097 59 D HA -0.265 4.419 4.640 0.073 0.000 0.195 59 D C 2.233 178.568 176.300 0.060 0.000 0.989 59 D CA 3.543 57.592 54.000 0.082 0.000 0.827 59 D CB 0.131 40.959 40.800 0.045 0.000 0.966 59 D HN 0.061 8.445 8.370 0.159 0.081 0.456 60 M N -0.849 118.808 119.600 0.095 0.000 2.108 60 M HA -0.435 3.950 4.480 -0.159 0.000 0.261 60 M C 2.160 178.574 176.300 0.189 0.000 1.066 60 M CA 3.710 59.044 55.300 0.057 0.000 1.107 60 M CB 0.035 32.779 32.600 0.239 0.000 1.356 60 M HN -0.282 8.019 8.290 0.142 0.074 0.406 61 A N -1.119 121.860 122.820 0.266 0.000 1.872 61 A HA -0.251 4.282 4.320 0.355 0.000 0.214 61 A C 1.424 179.109 177.584 0.168 0.000 1.187 61 A CA 3.351 55.541 52.037 0.253 0.000 0.614 61 A CB -0.788 18.326 19.000 0.190 0.000 0.826 61 A HN 0.218 8.443 8.150 0.260 0.081 0.442 62 K N -2.782 117.692 120.400 0.123 0.000 2.360 62 K HA -0.323 4.050 4.320 0.088 0.000 0.201 62 K C 2.119 178.755 176.600 0.061 0.000 1.046 62 K CA 3.030 59.369 56.287 0.087 0.000 0.945 62 K CB -0.600 31.947 32.500 0.078 0.000 0.750 62 K HN 0.569 8.775 8.250 0.133 0.124 0.464 63 E N -0.595 119.623 120.200 0.031 0.000 2.162 63 E HA -0.048 4.296 4.350 -0.011 0.000 0.193 63 E C 2.304 178.902 176.600 -0.004 0.000 0.953 63 E CA 2.351 58.728 56.400 -0.039 0.000 0.849 63 E CB 0.511 30.121 29.700 -0.149 0.000 0.810 63 E HN -0.035 8.250 8.360 0.037 0.097 0.470 64 Y N 0.493 120.828 120.300 0.059 0.000 2.263 64 Y HA -0.282 4.307 4.550 0.065 0.000 0.292 64 Y C 1.969 177.915 175.900 0.077 0.000 1.130 64 Y CA 2.573 60.711 58.100 0.063 0.000 1.179 64 Y CB -0.136 38.355 38.460 0.053 0.000 0.998 64 Y HN 0.568 8.718 8.280 0.121 0.203 0.532 65 K N -0.674 119.858 120.400 0.221 0.000 1.984 65 K HA -0.431 3.954 4.320 0.108 0.000 0.209 65 K C 1.675 178.378 176.600 0.172 0.000 1.046 65 K CA 3.739 60.111 56.287 0.141 0.000 0.934 65 K CB -0.240 32.305 32.500 0.075 0.000 0.717 65 K HN 0.570 8.820 8.250 0.204 0.122 0.438 66 D N -0.172 120.297 120.400 0.116 0.000 2.154 66 D HA -0.381 4.295 4.640 0.060 0.000 0.190 66 D C 0.822 177.179 176.300 0.095 0.000 1.003 66 D CA 2.819 56.866 54.000 0.078 0.000 0.849 66 D CB -0.315 40.510 40.800 0.042 0.000 0.942 66 D HN -0.581 7.848 8.370 0.098 0.000 0.446 67 A N -2.603 120.286 122.820 0.114 0.000 1.869 67 A HA -0.283 4.071 4.320 0.057 0.000 0.218 67 A C 1.612 179.275 177.584 0.131 0.000 1.203 67 A CA 2.739 54.841 52.037 0.109 0.000 0.638 67 A CB -0.327 18.757 19.000 0.139 0.000 0.831 67 A HN -0.654 7.577 8.150 0.115 -0.011 0.450 68 F N -1.320 118.655 119.950 0.041 0.000 2.095 68 F HA -0.193 4.348 4.527 0.022 0.000 0.298 68 F C 0.101 175.901 175.800 -0.001 0.000 1.104 68 F CA 1.682 59.697 58.000 0.024 0.000 1.232 68 F CB 0.324 39.343 39.000 0.032 0.000 0.987 68 F HN -0.914 7.537 8.300 0.359 0.065 0.475 69 M N -0.161 119.656 119.600 0.361 0.000 2.620 69 M HA -0.284 4.387 4.480 0.319 0.000 0.378 69 M C -0.951 175.336 176.300 -0.023 0.000 1.764 69 M CA 1.484 56.892 55.300 0.180 0.000 1.103 69 M CB -0.545 32.099 32.600 0.073 0.000 2.145 69 M HN 0.016 8.354 8.290 0.373 0.177 0.473 70 K N 3.986 124.338 120.400 -0.080 0.000 2.868 70 K HA 0.015 4.274 4.320 -0.100 0.000 0.217 70 K C 0.296 176.849 176.600 -0.078 0.000 1.712 70 K CA 0.322 56.542 56.287 -0.111 0.000 1.134 70 K CB 1.103 33.508 32.500 -0.159 0.000 2.040 70 K HN -0.026 8.190 8.250 -0.058 0.000 0.487 71 A N 1.723 124.497 122.820 -0.077 0.000 3.126 71 A HA 0.180 4.490 4.320 -0.017 0.000 0.268 71 A C -0.558 177.043 177.584 0.030 0.000 1.605 71 A CA -0.257 51.764 52.037 -0.026 0.000 1.305 71 A CB -1.354 17.621 19.000 -0.041 0.000 1.160 71 A HN 0.189 8.258 8.150 -0.134 0.000 0.609 72 N N 3.371 122.101 118.700 0.050 0.000 2.617 72 N HA 0.336 5.145 4.740 0.115 0.000 0.263 72 N C -1.972 173.655 175.510 0.195 0.000 1.074 72 N CA -1.008 52.112 53.050 0.118 0.000 0.841 72 N CB 2.023 40.590 38.487 0.135 0.000 1.221 72 N HN -0.622 7.720 8.380 0.016 0.048 0.529 73 P HA -0.036 4.519 4.420 0.225 0.000 0.217 73 P C -0.043 177.369 177.300 0.186 0.000 1.154 73 P CA 0.380 63.588 63.100 0.181 0.000 0.841 73 P CB 0.517 32.275 31.700 0.097 0.000 0.788 74 G N 0.328 109.208 108.800 0.135 0.000 3.064 74 G HA2 0.010 3.972 3.960 0.003 0.000 0.286 74 G HA3 0.010 4.002 3.960 0.054 0.000 0.286 74 G C -1.009 173.967 174.900 0.127 0.000 0.834 74 G CA -0.645 44.498 45.100 0.072 0.000 1.856 74 G HN 0.077 8.441 8.290 0.123 0.000 0.559 75 Y N 1.037 121.356 120.300 0.031 0.000 2.693 75 Y HA 0.312 4.883 4.550 0.035 0.000 0.331 75 Y C -2.115 173.802 175.900 0.029 0.000 1.092 75 Y CA -2.827 55.293 58.100 0.035 0.000 1.131 75 Y CB 1.451 39.938 38.460 0.044 0.000 1.318 75 Y HN -0.771 7.421 8.280 -0.100 0.028 0.510 76 R N 1.136 121.751 120.500 0.192 0.000 2.744 76 R HA 0.201 4.411 4.340 -0.216 0.000 0.279 76 R C -1.967 174.494 176.300 0.269 0.000 0.977 76 R CA -0.558 55.570 56.100 0.046 0.000 0.906 76 R CB 1.817 32.139 30.300 0.037 0.000 1.197 76 R HN -0.040 8.471 8.270 0.402 0.000 0.463 77 S N 1.365 117.164 115.700 0.165 0.000 2.194 77 S HA 0.102 4.664 4.470 0.154 0.000 0.249 77 S C -0.142 174.531 174.600 0.122 0.000 0.777 77 S CA 0.740 59.062 58.200 0.204 0.000 0.947 77 S CB 1.237 64.647 63.200 0.350 0.000 1.282 77 S HN 0.206 8.538 8.310 0.037 0.000 0.383 78 G N 3.749 112.594 108.800 0.075 0.000 2.507 78 G HA2 0.357 4.341 3.960 0.040 0.000 0.271 78 G HA3 0.357 4.339 3.960 0.037 0.000 0.271 78 G C -2.061 172.870 174.900 0.052 0.000 1.189 78 G CA -1.446 43.684 45.100 0.049 0.000 0.859 78 G HN 0.219 8.551 8.290 0.070 0.000 0.542 79 P HA 0.145 4.591 4.420 0.042 0.000 0.271 79 P C -1.394 175.924 177.300 0.031 0.000 1.380 79 P CA 0.022 63.144 63.100 0.037 0.000 0.992 79 P CB -0.789 30.929 31.700 0.030 0.000 1.230 80 S N 3.289 119.009 115.700 0.033 0.000 3.798 80 S HA 0.015 4.499 4.470 0.024 0.000 0.227 80 S C 0.597 175.214 174.600 0.028 0.000 1.126 80 S CA 0.747 58.964 58.200 0.028 0.000 1.030 80 S CB 1.168 64.385 63.200 0.029 0.000 1.189 80 S HN 0.161 8.493 8.310 0.038 0.000 0.464 81 S N 3.154 118.873 115.700 0.033 0.000 2.520 81 S HA 0.162 4.647 4.470 0.026 0.000 0.324 81 S C -0.400 174.218 174.600 0.030 0.000 1.069 81 S CA 0.401 58.619 58.200 0.030 0.000 1.121 81 S CB 0.390 63.611 63.200 0.034 0.000 0.971 81 S HN 0.008 8.341 8.310 0.039 0.000 0.463 82 G N 0.000 108.814 108.800 0.023 0.000 5.446 82 G HA2 0.000 nan 3.960 nan 0.000 0.244 82 G HA3 0.000 3.973 3.960 0.022 0.000 0.244 82 G CA 0.000 45.112 45.100 0.020 0.000 0.502 82 G HN 0.000 8.302 8.290 0.021 0.000 0.925