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 1pyl_1_A DATA FIRST_RESID 2 DATA SEQUENCE DPALADVcRT KLPSQAQDTL ALIAKNGPYP YNRDGVVFEN RESRLPKKGN DATA SEQUENCE GYYHEFTVVT PGSNDRGTRR VVTGGYGEQY WSPDHYATFQ EIDPRc 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 2 D HA 0.000 4.644 4.640 0.007 0.000 0.175 2 D C 0.000 176.310 176.300 0.017 0.000 2.045 2 D CA 0.000 54.005 54.000 0.008 0.000 0.868 2 D CB 0.000 nan 40.800 nan 0.000 0.688 3 P HA 0.195 4.630 4.420 0.026 0.000 0.274 3 P C -1.256 176.067 177.300 0.038 0.000 1.231 3 P CA -0.513 62.603 63.100 0.027 0.000 0.790 3 P CB 0.875 32.590 31.700 0.025 0.000 0.951 4 A N 1.440 124.288 122.820 0.046 0.000 2.346 4 A HA 0.006 4.367 4.320 0.068 0.000 0.252 4 A C -0.797 176.833 177.584 0.077 0.000 1.089 4 A CA -0.085 51.990 52.037 0.063 0.000 0.797 4 A CB 0.482 19.517 19.000 0.058 0.000 1.047 4 A HN 0.147 8.321 8.150 0.041 0.000 0.494 5 L N 0.337 121.624 121.223 0.107 0.000 2.360 5 L HA 0.196 4.608 4.340 0.121 0.000 0.271 5 L C 0.167 177.114 176.870 0.127 0.000 1.057 5 L CA -1.112 53.808 54.840 0.134 0.000 0.803 5 L CB 0.886 43.065 42.059 0.200 0.000 1.207 5 L HN 0.034 8.335 8.230 0.118 0.000 0.445 6 A N 2.842 125.738 122.820 0.128 0.000 2.425 6 A HA -0.058 4.318 4.320 0.094 0.000 0.242 6 A C -1.474 176.191 177.584 0.134 0.000 1.077 6 A CA -0.082 52.024 52.037 0.115 0.000 0.781 6 A CB 0.488 19.554 19.000 0.110 0.000 1.020 6 A HN 0.447 8.675 8.150 0.130 0.000 0.494 7 D N 0.275 120.737 120.400 0.104 0.000 2.198 7 D HA 0.679 5.579 4.640 0.111 -0.193 0.247 7 D C -0.853 175.501 176.300 0.090 0.000 1.010 7 D CA -0.761 53.295 54.000 0.094 0.000 0.880 7 D CB 2.928 43.765 40.800 0.062 0.000 1.209 7 D HN -0.051 8.372 8.370 0.088 0.000 0.451 8 V N 2.081 122.045 119.914 0.083 0.000 2.577 8 V HA 0.334 4.480 4.120 0.045 0.000 0.303 8 V C -1.957 174.139 176.094 0.004 0.000 1.042 8 V CA -2.631 59.699 62.300 0.050 0.000 0.872 8 V CB 3.798 35.663 31.823 0.070 0.000 0.998 8 V HN 0.408 8.649 8.190 0.085 0.000 0.423 9 c N 8.769 127.361 118.600 -0.013 0.000 2.642 9 c HA -0.009 4.681 4.570 -0.023 -0.134 0.420 9 c C 1.639 175.691 174.090 -0.063 0.000 1.349 9 c CA 0.791 57.102 56.329 -0.030 0.000 1.821 9 c CB -0.728 41.766 42.510 -0.026 0.000 2.637 9 c HN 0.730 8.956 8.230 -0.007 0.000 0.605 10 R N 6.945 127.408 120.500 -0.062 0.000 2.103 10 R HA -0.341 3.934 4.340 -0.109 0.000 0.242 10 R C 1.695 177.935 176.300 -0.099 0.000 1.142 10 R CA 3.377 59.426 56.100 -0.086 0.000 0.960 10 R CB -0.296 29.966 30.300 -0.063 0.000 0.858 10 R HN 0.196 8.437 8.270 -0.048 0.000 0.439 11 T N -4.780 109.731 114.554 -0.072 0.000 3.113 11 T HA -0.034 4.273 4.350 -0.073 0.000 0.263 11 T C 0.998 175.651 174.700 -0.078 0.000 1.143 11 T CA 2.275 64.333 62.100 -0.069 0.000 1.090 11 T CB -0.579 68.261 68.868 -0.047 0.000 0.922 11 T HN -0.440 7.765 8.240 -0.059 0.000 0.521 12 K N -0.364 119.982 120.400 -0.089 0.000 2.374 12 K HA 0.080 4.357 4.320 -0.072 0.000 0.196 12 K C 0.170 176.680 176.600 -0.151 0.000 1.023 12 K CA -0.338 55.896 56.287 -0.088 0.000 1.103 12 K CB 0.537 33.004 32.500 -0.055 0.000 0.848 12 K HN -0.526 7.511 8.250 -0.088 0.161 0.528 13 L N 1.327 122.412 121.223 -0.230 0.000 2.464 13 L HA 0.027 4.061 4.340 -0.511 0.000 0.264 13 L C -1.940 174.750 176.870 -0.299 0.000 1.199 13 L CA -1.587 53.010 54.840 -0.406 0.000 0.818 13 L CB -0.972 40.783 42.059 -0.508 0.000 1.102 13 L HN -0.864 7.199 8.230 -0.206 0.043 0.473 14 P HA 0.084 4.437 4.420 -0.111 0.000 0.267 14 P C 0.117 177.327 177.300 -0.149 0.000 1.200 14 P CA -0.175 62.821 63.100 -0.173 0.000 0.772 14 P CB 0.776 32.409 31.700 -0.112 0.000 0.855 15 S N 3.905 119.558 115.700 -0.078 0.000 2.383 15 S HA -0.446 3.981 4.470 -0.071 0.000 0.229 15 S C 1.811 176.386 174.600 -0.042 0.000 1.030 15 S CA 2.950 61.115 58.200 -0.058 0.000 1.002 15 S CB -0.077 63.105 63.200 -0.031 0.000 0.829 15 S HN 0.266 8.542 8.310 -0.057 0.000 0.467 16 Q N 1.742 121.533 119.800 -0.016 0.000 2.170 16 Q HA -0.234 4.275 4.340 0.028 -0.152 0.203 16 Q C 2.045 178.056 176.000 0.018 0.000 0.976 16 Q CA 2.760 58.577 55.803 0.023 0.000 0.858 16 Q CB -1.004 27.776 28.738 0.069 0.000 0.907 16 Q HN 0.153 8.417 8.270 -0.011 0.000 0.433 17 A N -0.338 122.447 122.820 -0.058 0.000 1.930 17 A HA -0.295 4.042 4.320 0.029 0.000 0.217 17 A C 2.200 179.732 177.584 -0.086 0.000 1.175 17 A CA 2.945 54.923 52.037 -0.098 0.000 0.627 17 A CB -0.923 17.800 19.000 -0.462 0.000 0.815 17 A HN -0.452 7.633 8.150 -0.108 0.000 0.443 18 Q N -1.444 118.290 119.800 -0.111 0.000 2.124 18 Q HA -0.427 3.862 4.340 -0.084 0.000 0.202 18 Q C 2.506 178.484 176.000 -0.037 0.000 0.977 18 Q CA 3.204 58.960 55.803 -0.079 0.000 0.850 18 Q CB -0.191 28.497 28.738 -0.083 0.000 0.901 18 Q HN -0.520 7.671 8.270 -0.131 0.000 0.429 19 D N -0.639 119.750 120.400 -0.018 0.000 2.123 19 D HA -0.237 4.400 4.640 -0.005 0.000 0.196 19 D C 2.496 178.811 176.300 0.025 0.000 0.992 19 D CA 3.415 57.418 54.000 0.005 0.000 0.833 19 D CB -0.510 40.302 40.800 0.020 0.000 0.954 19 D HN -0.258 8.099 8.370 -0.021 0.000 0.455 20 T N 2.531 117.114 114.554 0.049 0.000 2.821 20 T HA -0.297 4.120 4.350 0.112 0.000 0.267 20 T C 1.662 176.369 174.700 0.011 0.000 1.046 20 T CA 5.052 67.199 62.100 0.078 0.000 1.139 20 T CB -0.042 68.905 68.868 0.131 0.000 0.871 20 T HN -0.533 7.736 8.240 0.048 0.000 0.454 21 L N 0.250 121.465 121.223 -0.013 0.000 2.083 21 L HA -0.404 3.894 4.340 -0.069 0.000 0.209 21 L C 2.156 178.998 176.870 -0.046 0.000 1.083 21 L CA 3.258 58.071 54.840 -0.045 0.000 0.752 21 L CB -0.906 41.129 42.059 -0.040 0.000 0.899 21 L HN -0.411 7.814 8.230 -0.008 0.000 0.433 22 A N -0.824 121.977 122.820 -0.031 0.000 1.930 22 A HA -0.280 4.018 4.320 -0.037 0.000 0.217 22 A C 2.143 179.705 177.584 -0.037 0.000 1.175 22 A CA 2.960 54.977 52.037 -0.033 0.000 0.627 22 A CB -0.803 18.180 19.000 -0.028 0.000 0.815 22 A HN -0.498 7.637 8.150 -0.025 0.000 0.443 23 L N -1.814 119.397 121.223 -0.021 0.000 2.046 23 L HA -0.385 3.905 4.340 -0.084 0.000 0.208 23 L C 2.508 179.364 176.870 -0.024 0.000 1.077 23 L CA 3.070 57.888 54.840 -0.036 0.000 0.747 23 L CB -0.237 41.842 42.059 0.034 0.000 0.896 23 L HN -0.603 7.626 8.230 -0.002 0.000 0.432 24 I N -0.880 119.683 120.570 -0.012 0.000 2.226 24 I HA -0.399 3.791 4.170 0.034 0.000 0.245 24 I C 2.874 178.960 176.117 -0.052 0.000 1.100 24 I CA 3.582 64.831 61.300 -0.085 0.000 1.374 24 I CB -0.201 37.589 38.000 -0.350 0.000 1.057 24 I HN -0.250 7.934 8.210 -0.042 0.000 0.413 25 A N -0.471 122.315 122.820 -0.057 0.000 2.019 25 A HA -0.181 4.115 4.320 -0.040 0.000 0.219 25 A C 0.653 178.213 177.584 -0.039 0.000 1.164 25 A CA 2.763 54.775 52.037 -0.043 0.000 0.644 25 A CB -0.572 18.404 19.000 -0.040 0.000 0.805 25 A HN -0.350 7.764 8.150 -0.060 0.000 0.449 26 K N -3.530 116.838 120.400 -0.053 0.000 2.404 26 K HA -0.059 4.231 4.320 -0.051 0.000 0.194 26 K C -0.249 176.304 176.600 -0.079 0.000 1.023 26 K CA -0.564 55.684 56.287 -0.065 0.000 1.094 26 K CB 0.067 32.518 32.500 -0.082 0.000 0.841 26 K HN -0.526 7.568 8.250 -0.060 0.121 0.523 27 N N -0.897 117.768 118.700 -0.059 0.000 2.754 27 N HA -0.403 4.390 4.740 0.088 0.000 0.248 27 N C -0.995 174.367 175.510 -0.246 0.000 1.093 27 N CA 0.692 53.724 53.050 -0.031 0.000 0.699 27 N CB -1.021 37.469 38.487 0.005 0.000 1.016 27 N HN -0.424 7.764 8.380 -0.033 0.173 0.552 28 G N -1.596 106.866 108.800 -0.564 0.000 2.483 28 G HA2 -0.202 2.778 3.960 -1.633 0.000 0.521 28 G HA3 -0.202 3.182 3.960 -0.961 0.000 0.521 28 G C -3.135 171.502 174.900 -0.439 0.000 1.278 28 G CA -0.684 43.829 45.100 -0.979 0.000 0.965 28 G HN -0.223 7.803 8.290 -0.441 0.000 0.504 29 P HA 0.143 4.341 4.420 -0.370 0.000 0.276 29 P C -1.747 175.334 177.300 -0.366 0.000 1.244 29 P CA -0.449 62.448 63.100 -0.339 0.000 0.801 29 P CB 1.047 32.666 31.700 -0.136 0.000 1.006 30 Y N -1.837 118.503 120.300 0.068 0.000 2.409 30 Y HA 0.172 4.787 4.550 0.108 0.000 0.339 30 Y C -0.281 175.645 175.900 0.044 0.000 1.033 30 Y CA -3.013 55.150 58.100 0.105 0.000 1.094 30 Y CB 0.741 39.319 38.460 0.196 0.000 1.210 30 Y HN -0.055 8.232 8.280 0.011 0.000 0.456 31 P HA -0.137 4.203 4.420 -0.132 0.000 0.221 31 P C -1.458 175.657 177.300 -0.309 0.000 1.150 31 P CA 1.084 64.097 63.100 -0.144 0.000 0.800 31 P CB 0.487 32.019 31.700 -0.279 0.000 0.787 32 Y N -2.420 117.975 120.300 0.158 0.000 2.485 32 Y HA 0.140 4.745 4.550 0.091 0.000 0.345 32 Y C 1.023 176.985 175.900 0.104 0.000 0.998 32 Y CA -0.930 57.235 58.100 0.109 0.000 1.059 32 Y CB 2.306 40.820 38.460 0.089 0.000 1.234 32 Y HN -0.660 7.994 8.280 0.306 -0.190 0.461 33 N N 2.044 120.885 118.700 0.235 0.000 2.289 33 N HA -0.207 4.618 4.740 0.142 0.000 0.184 33 N C 0.654 176.237 175.510 0.120 0.000 1.016 33 N CA 2.718 55.860 53.050 0.152 0.000 0.872 33 N CB -0.034 38.522 38.487 0.115 0.000 0.973 33 N HN 0.525 9.050 8.380 0.242 0.000 0.433 34 R N -2.661 117.914 120.500 0.124 0.000 2.313 34 R HA 0.048 4.412 4.340 0.041 0.000 0.199 34 R C -0.889 175.402 176.300 -0.016 0.000 0.958 34 R CA 0.104 56.237 56.100 0.055 0.000 1.047 34 R CB -0.266 30.064 30.300 0.050 0.000 0.955 34 R HN -0.213 8.158 8.270 0.167 0.000 0.481 35 D N -0.958 119.448 120.400 0.010 0.000 2.417 35 D HA -0.218 4.258 4.640 -0.275 0.000 0.250 35 D C 0.873 176.932 176.300 -0.401 0.000 1.166 35 D CA 1.644 55.530 54.000 -0.190 0.000 0.881 35 D CB -0.351 40.434 40.800 -0.025 0.000 1.164 35 D HN -0.849 7.432 8.370 0.115 0.158 0.467 36 G N 3.392 111.651 108.800 -0.902 0.000 2.175 36 G HA2 -0.352 2.931 3.960 -1.129 0.000 0.244 36 G HA3 -0.352 3.377 3.960 -0.385 0.000 0.244 36 G C -0.229 174.538 174.900 -0.222 0.000 0.982 36 G CA 0.095 44.780 45.100 -0.692 0.000 0.641 36 G HN 0.705 8.196 8.290 -1.331 0.000 0.527 37 V N -2.049 117.773 119.914 -0.152 0.000 3.051 37 V HA 0.197 4.358 4.120 0.068 0.000 0.306 37 V C -0.415 175.722 176.094 0.073 0.000 1.083 37 V CA -0.490 61.819 62.300 0.014 0.000 1.104 37 V CB 0.518 32.343 31.823 0.002 0.000 1.027 37 V HN -0.678 7.340 8.190 -0.209 0.046 0.483 38 V N 1.652 121.595 119.914 0.050 0.000 2.655 38 V HA -0.156 3.896 4.120 -0.369 -0.154 0.300 38 V C -0.072 175.997 176.094 -0.042 0.000 1.044 38 V CA 1.930 64.153 62.300 -0.129 0.000 1.095 38 V CB -0.420 31.323 31.823 -0.133 0.000 0.952 38 V HN -0.037 8.188 8.190 0.057 0.000 0.485 39 F N 8.789 128.623 119.950 -0.193 0.000 2.385 39 F HA 0.165 4.564 4.527 -0.212 0.000 0.360 39 F C -0.665 175.052 175.800 -0.139 0.000 1.122 39 F CA -1.096 56.793 58.000 -0.186 0.000 1.090 39 F CB 2.160 41.043 39.000 -0.194 0.000 1.150 39 F HN -0.003 8.197 8.300 0.020 0.112 0.472 40 E N 6.614 126.416 120.200 -0.663 0.000 2.285 40 E HA -0.206 3.990 4.350 -0.257 0.000 0.194 40 E C -0.578 175.709 176.600 -0.521 0.000 0.997 40 E CA 1.170 57.304 56.400 -0.444 0.000 0.845 40 E CB 0.304 29.808 29.700 -0.326 0.000 0.782 40 E HN 0.346 8.254 8.360 -0.752 0.000 0.491 41 N N -2.995 115.081 118.700 -1.040 0.000 2.725 41 N HA -0.304 3.981 4.740 -0.759 0.000 0.251 41 N C 0.863 176.164 175.510 -0.348 0.000 1.031 41 N CA 0.334 52.993 53.050 -0.652 0.000 0.720 41 N CB -0.509 37.773 38.487 -0.343 0.000 0.930 41 N HN 0.064 7.351 8.380 -1.823 0.000 0.543 42 R N -2.630 117.659 120.500 -0.351 0.000 2.105 42 R HA -0.307 3.925 4.340 -0.179 0.000 0.239 42 R C 0.473 176.689 176.300 -0.140 0.000 1.135 42 R CA 2.611 58.588 56.100 -0.205 0.000 0.967 42 R CB -0.109 30.081 30.300 -0.183 0.000 0.861 42 R HN -0.015 7.986 8.270 -0.448 0.000 0.442 43 E N -3.140 116.982 120.200 -0.130 0.000 2.476 43 E HA 0.055 4.365 4.350 -0.067 0.000 0.191 43 E C -0.896 175.667 176.600 -0.062 0.000 1.064 43 E CA -0.500 55.855 56.400 -0.075 0.000 0.866 43 E CB -0.268 29.404 29.700 -0.046 0.000 0.952 43 E HN -0.030 8.236 8.360 -0.156 0.000 0.492 44 S N -2.252 113.395 115.700 -0.090 0.000 3.614 44 S HA -0.391 4.105 4.470 -0.108 -0.090 0.360 44 S C -0.042 174.515 174.600 -0.072 0.000 1.023 44 S CA 0.795 58.944 58.200 -0.084 0.000 1.114 44 S CB -1.097 62.067 63.200 -0.061 0.000 0.907 44 S HN -0.345 7.729 8.310 -0.120 0.163 0.470 45 R N -1.723 118.742 120.500 -0.058 0.000 2.115 45 R HA -0.149 4.190 4.340 -0.003 0.000 0.226 45 R C 0.436 176.633 176.300 -0.171 0.000 1.100 45 R CA 1.497 57.583 56.100 -0.022 0.000 0.980 45 R CB 0.647 31.040 30.300 0.156 0.000 0.875 45 R HN -0.187 8.121 8.270 -0.045 -0.065 0.445 46 L N -0.583 120.415 121.223 -0.375 0.000 2.399 46 L HA 0.333 4.355 4.340 -0.531 0.000 0.265 46 L C -2.062 174.670 176.870 -0.231 0.000 1.089 46 L CA -3.042 51.477 54.840 -0.534 0.000 0.802 46 L CB -0.501 40.919 42.059 -1.065 0.000 1.180 46 L HN -0.734 7.525 8.230 -0.373 -0.253 0.454 47 P HA -0.147 4.262 4.420 -0.018 0.000 0.263 47 P C -1.095 176.227 177.300 0.037 0.000 1.175 47 P CA 0.352 63.455 63.100 0.004 0.000 0.761 47 P CB 0.424 32.163 31.700 0.064 0.000 0.794 48 K N 4.880 125.270 120.400 -0.016 0.000 2.379 48 K HA -0.164 4.159 4.320 0.005 0.000 0.284 48 K C -0.957 175.591 176.600 -0.087 0.000 1.044 48 K CA 1.219 57.491 56.287 -0.025 0.000 0.974 48 K CB 0.133 32.608 32.500 -0.041 0.000 0.962 48 K HN 0.157 8.390 8.250 -0.028 0.000 0.474 49 K N 3.874 124.209 120.400 -0.107 0.000 2.469 49 K HA 0.155 4.308 4.320 -0.277 0.000 0.268 49 K C -0.096 176.415 176.600 -0.149 0.000 1.027 49 K CA -1.094 55.023 56.287 -0.284 0.000 0.893 49 K CB 1.729 33.723 32.500 -0.844 0.000 1.460 49 K HN 0.074 8.310 8.250 -0.024 0.000 0.449 50 G N 0.020 108.742 108.800 -0.130 0.000 2.699 50 G HA2 -0.112 3.824 3.960 -0.039 0.000 0.246 50 G HA3 -0.112 3.837 3.960 -0.017 0.000 0.246 50 G C -0.709 174.189 174.900 -0.004 0.000 1.219 50 G CA -0.468 44.608 45.100 -0.039 0.000 0.866 50 G HN 0.014 8.204 8.290 -0.167 0.000 0.572 51 N N -0.223 118.474 118.700 -0.005 0.000 2.412 51 N HA -0.251 4.479 4.740 -0.017 0.000 0.258 51 N C 1.368 176.880 175.510 0.005 0.000 1.236 51 N CA 1.601 54.646 53.050 -0.008 0.000 0.882 51 N CB 0.178 38.656 38.487 -0.015 0.000 1.066 51 N HN -0.031 8.344 8.380 -0.009 0.000 0.465 52 G N 4.371 113.158 108.800 -0.023 0.000 2.176 52 G HA2 -0.503 3.369 3.960 -0.147 0.000 0.253 52 G HA3 -0.503 3.454 3.960 -0.005 0.000 0.253 52 G C -0.299 174.564 174.900 -0.062 0.000 0.979 52 G CA 0.124 45.188 45.100 -0.060 0.000 0.641 52 G HN 0.293 8.561 8.290 -0.037 0.000 0.530 53 Y N 1.557 121.748 120.300 -0.182 0.000 2.224 53 Y HA -0.352 4.088 4.550 -0.184 0.000 0.289 53 Y C -0.850 174.864 175.900 -0.310 0.000 1.146 53 Y CA 3.659 61.592 58.100 -0.280 0.000 1.182 53 Y CB 0.774 38.961 38.460 -0.456 0.000 0.983 53 Y HN -0.872 7.409 8.280 0.086 0.050 0.524 54 Y N -5.884 114.442 120.300 0.043 0.000 2.387 54 Y HA 0.773 5.626 4.550 0.115 -0.234 0.336 54 Y C -0.216 175.525 175.900 -0.264 0.000 1.067 54 Y CA -2.071 56.053 58.100 0.041 0.000 1.114 54 Y CB 2.255 40.842 38.460 0.212 0.000 1.208 54 Y HN -0.471 7.845 8.280 0.059 0.000 0.458 55 H N 1.618 120.859 119.070 0.285 0.000 2.747 55 H HA 0.688 5.437 4.556 0.084 -0.142 0.371 55 H C -1.063 174.279 175.328 0.024 0.000 1.161 55 H CA -1.451 54.657 56.048 0.100 0.000 1.167 55 H CB 4.267 34.037 29.762 0.014 0.000 1.732 55 H HN 0.186 8.723 8.280 0.427 0.000 0.544 56 E N -1.265 118.866 120.200 -0.114 0.000 2.207 56 E HA 0.849 5.383 4.350 0.042 -0.159 0.270 56 E C -1.700 174.551 176.600 -0.582 0.000 0.927 56 E CA -2.126 54.195 56.400 -0.132 0.000 0.799 56 E CB 2.858 32.580 29.700 0.036 0.000 1.172 56 E HN 0.175 8.441 8.360 -0.156 0.000 0.404 57 F N -0.548 119.451 119.950 0.082 0.000 2.578 57 F HA 0.311 4.948 4.527 -0.013 -0.118 0.311 57 F C -0.435 175.410 175.800 0.075 0.000 1.094 57 F CA -1.282 56.737 58.000 0.032 0.000 0.923 57 F CB 4.262 43.263 39.000 0.002 0.000 1.230 57 F HN 0.560 9.008 8.300 0.246 0.000 0.450 58 T N 5.003 119.686 114.554 0.214 0.000 2.884 58 T HA 0.135 4.521 4.350 0.060 0.000 0.298 58 T C -0.476 174.363 174.700 0.232 0.000 0.998 58 T CA 1.227 63.404 62.100 0.129 0.000 1.124 58 T CB 0.458 69.296 68.868 -0.050 0.000 0.931 58 T HN 0.493 9.245 8.240 0.212 -0.385 0.531 59 V N 6.558 126.588 119.914 0.193 0.000 2.398 59 V HA 0.022 4.289 4.120 0.245 0.000 0.286 59 V C -0.802 175.409 176.094 0.195 0.000 1.026 59 V CA -1.697 60.745 62.300 0.236 0.000 0.868 59 V CB 1.261 33.283 31.823 0.332 0.000 0.982 59 V HN -0.014 8.260 8.190 0.140 0.000 0.443 60 V N 6.127 126.169 119.914 0.213 0.000 2.673 60 V HA -0.182 4.080 4.120 0.237 0.000 0.303 60 V C -0.340 175.838 176.094 0.140 0.000 1.046 60 V CA 1.333 63.753 62.300 0.200 0.000 1.126 60 V CB 0.078 32.012 31.823 0.186 0.000 0.934 60 V HN 0.601 8.920 8.190 0.215 0.000 0.487 61 T N 10.011 124.631 114.554 0.111 0.000 2.781 61 T HA 0.347 4.748 4.350 0.085 0.000 0.305 61 T C -0.824 173.920 174.700 0.073 0.000 1.001 61 T CA -1.573 60.575 62.100 0.079 0.000 0.950 61 T CB 0.016 68.911 68.868 0.045 0.000 0.955 61 T HN 0.497 8.803 8.240 0.111 0.000 0.471 62 P HA -0.017 4.439 4.420 0.061 0.000 0.219 62 P C 0.332 177.657 177.300 0.042 0.000 1.150 62 P CA 0.788 63.921 63.100 0.054 0.000 0.814 62 P CB 0.275 32.002 31.700 0.044 0.000 0.787 63 G N -3.309 105.513 108.800 0.036 0.000 3.189 63 G HA2 0.087 4.062 3.960 0.025 0.000 0.225 63 G HA3 0.087 4.061 3.960 0.023 0.000 0.225 63 G C -0.678 174.235 174.900 0.023 0.000 1.159 63 G CA -0.540 44.576 45.100 0.026 0.000 0.763 63 G HN -0.177 8.136 8.290 0.037 0.000 0.549 64 S N -1.263 114.453 115.700 0.027 0.000 2.568 64 S HA 0.172 4.651 4.470 0.015 0.000 0.302 64 S C -0.476 174.143 174.600 0.031 0.000 1.082 64 S CA -1.189 57.024 58.200 0.021 0.000 1.009 64 S CB 1.914 65.121 63.200 0.011 0.000 1.069 64 S HN -0.824 7.452 8.310 0.035 0.055 0.500 65 N N 1.207 119.921 118.700 0.024 0.000 2.216 65 N HA -0.119 4.643 4.740 0.036 0.000 0.183 65 N C -0.545 174.990 175.510 0.042 0.000 1.017 65 N CA 1.112 54.181 53.050 0.031 0.000 0.861 65 N CB 0.337 38.836 38.487 0.021 0.000 0.986 65 N HN 0.257 8.647 8.380 0.017 0.000 0.428 66 D N -1.008 119.407 120.400 0.025 0.000 2.423 66 D HA 0.046 4.705 4.640 0.030 0.000 0.255 66 D C -0.253 176.057 176.300 0.016 0.000 1.174 66 D CA -0.871 53.139 54.000 0.016 0.000 1.008 66 D CB 0.415 41.203 40.800 -0.019 0.000 1.101 66 D HN -0.503 7.875 8.370 0.014 0.000 0.516 67 R N -1.379 119.102 120.500 -0.031 0.000 2.096 67 R HA -0.354 3.938 4.340 -0.080 0.000 0.235 67 R C 0.214 176.432 176.300 -0.136 0.000 1.127 67 R CA 1.888 57.907 56.100 -0.135 0.000 0.968 67 R CB 0.399 30.523 30.300 -0.292 0.000 0.861 67 R HN 0.251 8.496 8.270 -0.041 0.000 0.440 68 G N -5.633 103.091 108.800 -0.126 0.000 2.725 68 G HA2 -0.277 3.615 3.960 -0.113 0.000 0.220 68 G HA3 -0.277 3.633 3.960 -0.082 0.000 0.220 68 G C 0.390 175.180 174.900 -0.184 0.000 1.357 68 G CA -0.078 44.950 45.100 -0.121 0.000 0.866 68 G HN -0.427 7.788 8.290 -0.125 0.000 0.548 69 T N -1.408 113.042 114.554 -0.173 0.000 3.054 69 T HA 0.105 4.290 4.350 -0.275 0.000 0.255 69 T C -0.467 174.079 174.700 -0.257 0.000 1.035 69 T CA -0.962 61.002 62.100 -0.227 0.000 0.941 69 T CB 0.276 69.021 68.868 -0.206 0.000 1.026 69 T HN 0.256 8.415 8.240 -0.135 0.000 0.533 70 R N 1.968 122.356 120.500 -0.187 0.000 2.308 70 R HA 0.391 4.631 4.340 -0.413 -0.148 0.305 70 R C -1.024 175.193 176.300 -0.139 0.000 1.053 70 R CA 0.488 56.466 56.100 -0.204 0.000 0.957 70 R CB 0.964 31.303 30.300 0.067 0.000 1.022 70 R HN -0.236 7.959 8.270 -0.125 0.000 0.461 71 R N 1.825 122.194 120.500 -0.218 0.000 2.740 71 R HA 0.830 5.374 4.340 0.066 -0.164 0.273 71 R C -2.124 174.280 176.300 0.173 0.000 0.998 71 R CA -2.145 53.933 56.100 -0.037 0.000 0.900 71 R CB 4.278 34.450 30.300 -0.214 0.000 1.223 71 R HN 0.485 8.495 8.270 -0.433 0.000 0.466 72 V N 2.136 122.237 119.914 0.312 0.000 2.555 72 V HA 0.799 5.366 4.120 0.417 -0.197 0.302 72 V C -1.686 174.642 176.094 0.389 0.000 1.038 72 V CA -1.957 60.575 62.300 0.386 0.000 0.887 72 V CB 2.976 35.011 31.823 0.352 0.000 0.991 72 V HN 0.375 8.755 8.190 0.318 0.000 0.434 73 V N 6.848 126.983 119.914 0.367 0.000 2.495 73 V HA 0.765 5.273 4.120 0.304 -0.205 0.298 73 V C -0.290 176.063 176.094 0.432 0.000 1.031 73 V CA -2.118 60.363 62.300 0.302 0.000 0.871 73 V CB 2.694 34.498 31.823 -0.032 0.000 0.988 73 V HN 0.536 8.969 8.190 0.405 0.000 0.432 74 T N 3.598 118.432 114.554 0.467 0.000 2.925 74 T HA 0.771 5.494 4.350 0.334 -0.173 0.285 74 T C -0.254 174.707 174.700 0.435 0.000 1.021 74 T CA -2.706 59.632 62.100 0.396 0.000 1.042 74 T CB 2.331 71.393 68.868 0.324 0.000 1.037 74 T HN 0.281 8.825 8.240 0.507 0.000 0.481 75 G N -0.306 108.673 108.800 0.299 0.000 2.509 75 G HA2 0.221 4.208 3.960 -0.184 0.000 0.328 75 G HA3 0.221 4.365 3.960 0.133 -0.104 0.328 75 G C 0.373 175.027 174.900 -0.411 0.000 1.194 75 G CA -1.659 43.418 45.100 -0.039 0.000 0.967 75 G HN 0.032 8.478 8.290 0.260 0.000 0.488 76 G N -1.614 106.432 108.800 -1.256 0.000 2.559 76 G HA2 -0.141 3.451 3.960 -0.614 0.000 0.216 76 G HA3 -0.141 3.061 3.960 -1.264 0.000 0.216 76 G C -0.379 174.142 174.900 -0.632 0.000 1.126 76 G CA 1.561 46.091 45.100 -0.950 0.000 0.778 76 G HN 0.484 7.231 8.290 -2.572 0.000 0.543 77 Y N -0.352 119.828 120.300 -0.202 0.000 2.607 77 Y HA 0.164 4.690 4.550 -0.041 0.000 0.266 77 Y C -0.049 175.835 175.900 -0.027 0.000 1.178 77 Y CA -0.680 57.395 58.100 -0.041 0.000 1.226 77 Y CB -0.253 38.237 38.460 0.051 0.000 1.144 77 Y HN -0.389 8.072 8.280 -0.060 -0.216 0.528 78 G N -2.600 106.220 108.800 0.033 0.000 2.157 78 G HA2 -0.434 3.530 3.960 0.006 0.000 0.248 78 G HA3 -0.434 3.545 3.960 0.032 0.000 0.248 78 G C -1.126 173.793 174.900 0.032 0.000 0.979 78 G CA -0.122 44.995 45.100 0.028 0.000 0.650 78 G HN -0.569 7.643 8.290 -0.035 0.058 0.529 79 E N -0.388 119.847 120.200 0.059 0.000 2.415 79 E HA -0.195 4.113 4.350 -0.070 0.000 0.262 79 E C -1.044 175.517 176.600 -0.065 0.000 1.038 79 E CA 1.189 57.575 56.400 -0.023 0.000 0.921 79 E CB 0.283 30.010 29.700 0.044 0.000 0.950 79 E HN -0.140 8.229 8.360 0.103 0.052 0.438 80 Q N 0.656 120.318 119.800 -0.230 0.000 2.347 80 Q HA 0.714 5.222 4.340 0.038 -0.146 0.271 80 Q C -0.908 174.931 176.000 -0.268 0.000 1.064 80 Q CA -0.876 54.861 55.803 -0.111 0.000 0.800 80 Q CB 4.237 32.963 28.738 -0.021 0.000 1.304 80 Q HN 0.400 8.485 8.270 -0.308 0.000 0.438 81 Y N 0.903 121.325 120.300 0.203 0.000 2.425 81 Y HA 0.552 5.406 4.550 0.254 -0.152 0.344 81 Y C -1.355 174.777 175.900 0.385 0.000 0.969 81 Y CA -1.852 56.401 58.100 0.256 0.000 1.052 81 Y CB 3.864 42.411 38.460 0.146 0.000 1.215 81 Y HN 0.713 9.192 8.280 0.331 0.000 0.451 82 W N 4.240 125.735 121.300 0.324 0.000 2.469 82 W HA 0.457 5.346 4.660 0.173 -0.124 0.320 82 W C -2.202 174.420 176.519 0.170 0.000 1.086 82 W CA -1.870 55.596 57.345 0.203 0.000 1.211 82 W CB 3.133 32.665 29.460 0.120 0.000 1.298 82 W HN 0.851 9.425 8.180 0.655 0.000 0.525 83 S N 5.529 120.872 115.700 -0.595 0.000 2.733 83 S HA 0.735 4.782 4.470 -0.876 -0.103 0.294 83 S C -1.710 172.086 174.600 -1.341 0.000 1.149 83 S CA -4.235 53.397 58.200 -0.948 0.000 1.034 83 S CB 2.000 64.685 63.200 -0.859 0.000 1.015 83 S HN 0.395 8.407 8.310 -0.497 0.000 0.486 84 P HA 0.113 3.853 4.420 -1.134 0.000 0.240 84 P C -0.954 176.045 177.300 -0.502 0.000 1.190 84 P CA 0.922 63.474 63.100 -0.912 0.000 0.781 84 P CB 0.245 31.662 31.700 -0.471 0.000 0.931 85 D N -5.642 114.465 120.400 -0.489 0.000 2.819 85 D HA 0.034 4.523 4.640 -0.252 0.000 0.326 85 D C -0.342 175.780 176.300 -0.297 0.000 1.408 85 D CA -1.335 52.475 54.000 -0.315 0.000 0.811 85 D CB -0.191 40.465 40.800 -0.241 0.000 1.148 85 D HN -0.873 7.077 8.370 -0.593 0.064 0.457 86 H N 0.405 119.122 119.070 -0.588 0.000 2.756 86 H HA -0.472 3.424 4.556 -1.101 0.000 0.315 86 H C -1.300 173.672 175.328 -0.593 0.000 1.210 86 H CA 1.718 57.326 56.048 -0.734 0.000 1.150 86 H CB -2.123 27.400 29.762 -0.398 0.000 1.463 86 H HN 0.062 8.042 8.280 -0.500 0.000 0.427 87 Y N -10.001 109.991 120.300 -0.512 0.000 4.943 87 Y HA -0.539 3.295 4.550 -1.194 0.000 0.258 87 Y C -0.910 174.684 175.900 -0.510 0.000 0.930 87 Y CA 1.208 58.908 58.100 -0.665 0.000 1.902 87 Y CB -3.607 34.693 38.460 -0.266 0.000 1.386 87 Y HN -0.045 7.733 8.280 -0.838 0.000 0.558 88 A N -1.969 120.679 122.820 -0.287 0.000 1.968 88 A HA -0.094 4.173 4.320 -0.089 0.000 0.217 88 A C -0.228 177.235 177.584 -0.203 0.000 1.169 88 A CA 1.345 53.280 52.037 -0.171 0.000 0.638 88 A CB 0.890 19.816 19.000 -0.123 0.000 0.812 88 A HN -0.387 7.628 8.150 -0.311 -0.052 0.446 89 T N -4.947 109.394 114.554 -0.355 0.000 2.906 89 T HA 0.214 4.494 4.350 -0.118 0.000 0.295 89 T C -2.102 172.310 174.700 -0.480 0.000 1.061 89 T CA -1.452 60.493 62.100 -0.258 0.000 1.000 89 T CB 2.887 71.663 68.868 -0.153 0.000 1.103 89 T HN -0.505 7.736 8.240 -0.451 -0.272 0.486 90 F N -0.461 119.467 119.950 -0.037 0.000 2.565 90 F HA 0.507 5.216 4.527 -0.026 -0.197 0.313 90 F C -1.089 174.770 175.800 0.098 0.000 1.091 90 F CA -1.216 56.787 58.000 0.005 0.000 0.915 90 F CB 4.252 43.240 39.000 -0.020 0.000 1.208 90 F HN 0.001 8.392 8.300 0.151 0.000 0.453 91 Q N -0.243 119.797 119.800 0.400 0.000 2.353 91 Q HA 0.546 5.206 4.340 0.309 -0.135 0.268 91 Q C -1.321 174.934 176.000 0.425 0.000 1.045 91 Q CA -1.638 54.385 55.803 0.367 0.000 0.811 91 Q CB 4.321 33.270 28.738 0.351 0.000 1.305 91 Q HN 0.344 8.863 8.270 0.415 0.000 0.447 92 E N 4.094 124.488 120.200 0.323 0.000 2.289 92 E HA 0.144 4.657 4.350 0.086 -0.111 0.278 92 E C -0.771 175.872 176.600 0.072 0.000 1.032 92 E CA -0.523 55.963 56.400 0.144 0.000 0.854 92 E CB 1.880 31.622 29.700 0.069 0.000 1.046 92 E HN 0.100 8.630 8.360 0.284 0.000 0.409 93 I N 7.159 127.728 120.570 -0.002 0.000 2.416 93 I HA 0.049 4.424 4.170 0.025 -0.190 0.288 93 I C -0.742 175.356 176.117 -0.031 0.000 1.051 93 I CA 0.454 61.755 61.300 -0.000 0.000 1.375 93 I CB 0.538 38.536 38.000 -0.003 0.000 1.407 93 I HN 0.154 8.320 8.210 -0.074 0.000 0.516 94 D N 8.553 128.943 120.400 -0.016 0.000 2.396 94 D HA 0.351 4.980 4.640 -0.019 0.000 0.225 94 D C -0.679 175.607 176.300 -0.024 0.000 1.121 94 D CA -3.504 50.486 54.000 -0.016 0.000 0.853 94 D CB 2.142 42.940 40.800 -0.003 0.000 1.043 94 D HN 0.005 8.369 8.370 -0.010 0.000 0.500 95 P HA -0.011 4.390 4.420 -0.032 0.000 0.230 95 P C 0.175 177.462 177.300 -0.022 0.000 1.158 95 P CA 0.940 64.025 63.100 -0.026 0.000 0.769 95 P CB 0.505 32.191 31.700 -0.023 0.000 0.807 96 R N -3.523 116.967 120.500 -0.017 0.000 2.275 96 R HA -0.023 4.309 4.340 -0.013 0.000 0.199 96 R C 0.283 176.574 176.300 -0.014 0.000 0.989 96 R CA 0.655 56.747 56.100 -0.013 0.000 1.016 96 R CB 0.421 30.716 30.300 -0.008 0.000 0.918 96 R HN -0.314 8.162 8.270 -0.015 -0.216 0.473 97 c N 0.000 118.590 118.600 -0.017 0.000 2.653 97 c HA 0.000 4.560 4.570 -0.016 0.000 0.325 97 c CA 0.000 56.318 56.329 -0.018 0.000 1.963 97 c CB 0.000 42.503 42.510 -0.012 0.000 2.134 97 c HN 0.000 8.172 8.230 -0.020 0.046 0.568