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 2dnt_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMAS EELYEVERIV DKRKNKKGKT EYLVRWKGYD SEDDTWEPEQ DATA SEQUENCE HLVNCEEYIH DFNRRHTEKQ KESGPSSG 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 0.000 1 G HA3 0.000 3.951 3.960 -0.016 0.000 0.000 1 G C 0.000 174.892 174.900 -0.014 0.000 0.000 1 G CA 0.000 45.092 45.100 -0.013 0.000 0.000 2 S N 0.355 116.047 115.700 -0.014 0.000 2.448 2 S HA 0.186 4.649 4.470 -0.012 0.000 0.320 2 S C -0.197 174.390 174.600 -0.023 0.000 1.071 2 S CA -0.312 57.880 58.200 -0.014 0.000 1.113 2 S CB 0.654 63.850 63.200 -0.007 0.000 0.972 2 S HN -0.070 8.232 8.310 -0.014 0.000 0.465 3 S N 3.672 119.352 115.700 -0.033 0.000 2.532 3 S HA 0.197 4.639 4.470 -0.047 0.000 0.318 3 S C -0.574 173.990 174.600 -0.061 0.000 1.083 3 S CA -0.069 58.099 58.200 -0.054 0.000 1.131 3 S CB 0.303 63.456 63.200 -0.077 0.000 0.973 3 S HN 0.479 8.770 8.310 -0.030 0.000 0.468 4 G N 3.416 112.190 108.800 -0.043 0.000 3.112 4 G HA2 -0.145 3.786 3.960 -0.049 0.000 0.234 4 G HA3 -0.145 3.810 3.960 -0.008 0.000 0.234 4 G C -1.794 173.104 174.900 -0.004 0.000 3.847 4 G CA -0.046 45.038 45.100 -0.027 0.000 0.449 4 G HN 0.166 8.435 8.290 -0.035 0.000 0.332 5 S N 2.326 118.020 115.700 -0.010 0.000 2.449 5 S HA 0.329 4.802 4.470 0.004 0.000 0.310 5 S C 0.055 174.658 174.600 0.005 0.000 1.096 5 S CA -0.684 57.515 58.200 -0.001 0.000 1.095 5 S CB 1.591 64.786 63.200 -0.007 0.000 1.007 5 S HN -0.327 7.970 8.310 -0.022 0.000 0.474 6 S N 4.341 120.048 115.700 0.012 0.000 2.572 6 S HA 0.080 4.564 4.470 0.023 0.000 0.279 6 S C 0.039 174.645 174.600 0.010 0.000 1.341 6 S CA 0.969 59.179 58.200 0.017 0.000 1.043 6 S CB 0.577 63.788 63.200 0.018 0.000 0.887 6 S HN 0.239 8.557 8.310 0.013 0.000 0.516 7 G N 4.137 112.944 108.800 0.011 0.000 2.513 7 G HA2 0.089 4.052 3.960 0.005 0.000 0.282 7 G HA3 0.089 4.052 3.960 0.005 0.000 0.282 7 G C -1.690 173.215 174.900 0.008 0.000 1.397 7 G CA 0.154 45.258 45.100 0.007 0.000 1.291 7 G HN -0.020 8.280 8.290 0.017 0.000 0.596 8 M N 1.494 121.097 119.600 0.005 0.000 3.923 8 M HA -0.275 4.207 4.480 0.002 0.000 0.158 8 M C -0.968 175.336 176.300 0.006 0.000 1.513 8 M CA 0.090 55.392 55.300 0.004 0.000 1.059 8 M CB -0.009 32.593 32.600 0.003 0.000 1.337 8 M HN 0.029 8.322 8.290 0.004 0.000 0.314 9 A N 0.965 123.788 122.820 0.005 0.000 2.068 9 A HA 0.088 4.412 4.320 0.006 0.000 0.206 9 A C -0.385 177.196 177.584 -0.005 0.000 1.822 9 A CA -0.127 51.912 52.037 0.004 0.000 0.899 9 A CB 1.097 20.103 19.000 0.011 0.000 1.251 9 A HN -0.256 7.896 8.150 0.004 0.000 0.599 10 S N -0.965 114.732 115.700 -0.005 0.000 3.349 10 S HA -0.279 4.186 4.470 -0.008 0.000 0.437 10 S C -1.336 173.252 174.600 -0.020 0.000 0.771 10 S CA -0.318 57.876 58.200 -0.010 0.000 1.354 10 S CB 0.186 63.380 63.200 -0.010 0.000 1.126 10 S HN -0.001 8.308 8.310 -0.001 0.000 0.687 11 E N -0.031 120.155 120.200 -0.022 0.000 2.912 11 E HA -0.238 4.091 4.350 -0.035 0.000 0.194 11 E C -1.350 175.215 176.600 -0.059 0.000 1.990 11 E CA 0.751 57.127 56.400 -0.038 0.000 0.758 11 E CB -0.309 29.368 29.700 -0.038 0.000 1.013 11 E HN -0.083 8.268 8.360 -0.015 0.000 0.334 12 E N 1.010 121.169 120.200 -0.068 0.000 2.222 12 E HA 0.082 4.380 4.350 -0.086 0.000 0.267 12 E C 0.755 177.224 176.600 -0.219 0.000 0.963 12 E CA -0.551 55.793 56.400 -0.092 0.000 0.837 12 E CB 1.317 30.999 29.700 -0.031 0.000 1.183 12 E HN -0.135 8.195 8.360 -0.050 0.000 0.403 13 L N -0.852 120.189 121.223 -0.303 0.000 1.933 13 L HA -0.174 3.642 4.340 -0.874 0.000 0.220 13 L C -0.318 175.846 176.870 -1.176 0.000 1.078 13 L CA 1.779 56.149 54.840 -0.783 0.000 0.773 13 L CB -0.107 41.678 42.059 -0.457 0.000 0.890 13 L HN 0.328 8.447 8.230 -0.185 0.000 0.434 14 Y N -4.338 116.027 120.300 0.108 0.000 2.436 14 Y HA 0.097 4.770 4.550 0.204 0.000 0.327 14 Y C -1.088 175.015 175.900 0.338 0.000 1.138 14 Y CA -1.573 56.668 58.100 0.235 0.000 1.042 14 Y CB 1.723 40.336 38.460 0.254 0.000 1.302 14 Y HN -0.671 7.619 8.280 0.017 0.000 0.439 15 E N 3.491 123.924 120.200 0.388 0.000 2.197 15 E HA 0.188 4.700 4.350 0.270 0.000 0.281 15 E C -0.976 175.645 176.600 0.036 0.000 0.995 15 E CA -0.653 55.885 56.400 0.231 0.000 0.808 15 E CB 1.562 31.336 29.700 0.124 0.000 1.093 15 E HN 0.113 8.668 8.360 0.326 0.000 0.394 16 V N 5.955 125.788 119.914 -0.134 0.000 2.509 16 V HA -0.320 2.984 4.120 -1.360 0.000 0.297 16 V C 0.184 175.756 176.094 -0.870 0.000 1.014 16 V CA 1.489 63.340 62.300 -0.748 0.000 1.127 16 V CB -0.504 30.973 31.823 -0.577 0.000 0.925 16 V HN 0.604 8.838 8.190 0.073 0.000 0.480 17 E N 8.818 128.509 120.200 -0.848 0.000 2.042 17 E HA -0.199 3.875 4.350 -0.459 0.000 0.189 17 E C -0.696 175.515 176.600 -0.648 0.000 0.974 17 E CA 1.668 57.709 56.400 -0.597 0.000 0.806 17 E CB 1.327 30.772 29.700 -0.425 0.000 0.769 17 E HN 0.275 8.003 8.360 -1.052 0.000 0.451 18 R N -6.673 113.428 120.500 -0.665 0.000 3.012 18 R HA 0.059 4.089 4.340 -0.517 0.000 0.287 18 R C -2.560 173.481 176.300 -0.431 0.000 0.990 18 R CA -0.947 54.877 56.100 -0.460 0.000 0.839 18 R CB 1.320 31.482 30.300 -0.230 0.000 1.317 18 R HN -0.471 7.348 8.270 -0.752 0.000 0.518 19 I N -0.338 120.050 120.570 -0.303 0.000 2.353 19 I HA 0.580 4.645 4.170 -0.536 -0.217 0.293 19 I C 0.060 176.038 176.117 -0.232 0.000 0.992 19 I CA -1.971 59.048 61.300 -0.469 0.000 1.268 19 I CB 0.129 37.577 38.000 -0.920 0.000 1.387 19 I HN 0.297 8.422 8.210 -0.142 0.000 0.478 20 V N 1.849 121.583 119.914 -0.301 0.000 3.635 20 V HA 0.164 4.311 4.120 0.045 0.000 0.266 20 V C -0.314 175.779 176.094 -0.002 0.000 1.316 20 V CA -0.374 61.869 62.300 -0.095 0.000 1.060 20 V CB 1.359 33.086 31.823 -0.160 0.000 0.820 20 V HN 1.049 8.839 8.190 -0.464 0.122 0.447 21 D N -2.125 118.144 120.400 -0.219 0.000 2.710 21 D HA 0.131 4.980 4.640 0.347 0.000 0.276 21 D C -2.463 173.684 176.300 -0.255 0.000 1.267 21 D CA -0.279 53.697 54.000 -0.040 0.000 0.772 21 D CB 2.702 43.458 40.800 -0.074 0.000 1.299 21 D HN -0.814 7.233 8.370 -0.539 0.000 0.421 22 K N 0.690 121.200 120.400 0.183 0.000 2.569 22 K HA 0.693 5.216 4.320 0.031 -0.183 0.259 22 K C -1.917 174.796 176.600 0.188 0.000 0.932 22 K CA -0.391 55.933 56.287 0.062 0.000 0.833 22 K CB 2.936 35.321 32.500 -0.193 0.000 1.340 22 K HN 0.131 8.598 8.250 0.361 0.000 0.429 23 R N 2.824 123.401 120.500 0.128 0.000 2.747 23 R HA 0.285 4.582 4.340 -0.072 0.000 0.272 23 R C -3.306 172.913 176.300 -0.135 0.000 1.032 23 R CA -0.924 55.140 56.100 -0.060 0.000 0.896 23 R CB 4.594 34.785 30.300 -0.182 0.000 1.253 23 R HN 1.152 9.399 8.270 0.153 0.114 0.461 24 K N -0.240 120.076 120.400 -0.141 0.000 2.156 24 K HA 0.549 4.995 4.320 -0.108 -0.191 0.254 24 K C -0.642 175.872 176.600 -0.142 0.000 0.950 24 K CA -1.258 54.958 56.287 -0.119 0.000 0.849 24 K CB 2.004 34.454 32.500 -0.083 0.000 1.100 24 K HN 0.219 8.389 8.250 -0.135 0.000 0.434 25 N N 1.840 120.470 118.700 -0.116 0.000 2.493 25 N HA 0.085 4.725 4.740 -0.167 0.000 0.275 25 N C 1.376 176.830 175.510 -0.093 0.000 1.186 25 N CA -0.258 52.719 53.050 -0.121 0.000 0.978 25 N CB 1.187 39.617 38.487 -0.095 0.000 1.184 25 N HN 0.816 9.101 8.380 -0.088 0.042 0.487 26 K N 3.206 123.549 120.400 -0.094 0.000 2.286 26 K HA -0.252 4.025 4.320 -0.071 0.000 0.203 26 K C 0.480 177.049 176.600 -0.052 0.000 1.045 26 K CA 2.358 58.602 56.287 -0.072 0.000 0.935 26 K CB -0.582 31.876 32.500 -0.070 0.000 0.737 26 K HN 0.461 8.645 8.250 -0.109 0.000 0.460 27 K N -3.465 116.905 120.400 -0.050 0.000 2.167 27 K HA -0.067 4.235 4.320 -0.029 0.000 0.203 27 K C 0.579 177.161 176.600 -0.029 0.000 1.052 27 K CA 0.218 56.484 56.287 -0.034 0.000 0.956 27 K CB 0.627 33.109 32.500 -0.030 0.000 0.735 27 K HN -0.128 8.043 8.250 -0.059 0.044 0.451 28 G N -1.503 107.275 108.800 -0.037 0.000 2.145 28 G HA2 -0.206 3.753 3.960 -0.035 0.000 0.145 28 G HA3 -0.206 3.742 3.960 -0.020 0.000 0.145 28 G C -1.526 173.360 174.900 -0.023 0.000 1.017 28 G CA -0.358 44.725 45.100 -0.029 0.000 0.682 28 G HN 0.149 8.268 8.290 -0.049 0.141 0.504 29 K N -0.469 119.912 120.400 -0.031 0.000 2.159 29 K HA 0.188 4.507 4.320 -0.002 0.000 0.266 29 K C -0.625 175.956 176.600 -0.032 0.000 0.975 29 K CA -1.881 54.394 56.287 -0.020 0.000 0.865 29 K CB 1.670 34.157 32.500 -0.022 0.000 1.087 29 K HN -0.334 7.890 8.250 -0.043 0.000 0.446 30 T N 6.227 120.776 114.554 -0.008 0.000 2.761 30 T HA 0.092 4.516 4.350 -0.096 -0.131 0.296 30 T C -0.909 173.779 174.700 -0.020 0.000 0.934 30 T CA 1.523 63.597 62.100 -0.044 0.000 1.091 30 T CB 0.686 69.558 68.868 0.007 0.000 0.896 30 T HN 0.507 8.760 8.240 0.022 0.000 0.515 31 E N 7.474 127.634 120.200 -0.067 0.000 2.210 31 E HA 0.484 5.055 4.350 0.148 -0.132 0.266 31 E C -1.579 175.072 176.600 0.085 0.000 0.883 31 E CA -1.208 55.259 56.400 0.111 0.000 0.761 31 E CB 3.121 32.947 29.700 0.210 0.000 1.156 31 E HN 1.305 9.466 8.360 -0.117 0.129 0.412 32 Y N 2.515 122.871 120.300 0.094 0.000 2.335 32 Y HA 0.232 4.767 4.550 -0.199 -0.105 0.338 32 Y C -0.697 174.907 175.900 -0.493 0.000 0.977 32 Y CA -0.915 57.061 58.100 -0.207 0.000 1.114 32 Y CB 2.838 41.141 38.460 -0.261 0.000 1.182 32 Y HN 1.286 9.659 8.280 0.338 0.110 0.463 33 L N 6.790 127.460 121.223 -0.922 0.000 2.407 33 L HA 0.361 4.146 4.340 -1.237 -0.187 0.282 33 L C -1.741 174.734 176.870 -0.657 0.000 1.110 33 L CA 0.037 54.160 54.840 -1.194 0.000 0.863 33 L CB 0.669 41.715 42.059 -1.688 0.000 1.207 33 L HN 1.153 8.637 8.230 -0.982 0.157 0.454 34 V N 5.798 125.430 119.914 -0.470 0.000 2.680 34 V HA 0.933 4.931 4.120 -0.594 -0.235 0.309 34 V C -1.999 173.669 176.094 -0.710 0.000 1.052 34 V CA -3.847 58.100 62.300 -0.589 0.000 0.908 34 V CB 4.158 35.592 31.823 -0.647 0.000 1.001 34 V HN -0.320 7.681 8.190 -0.315 0.000 0.431 35 R N 4.812 124.809 120.500 -0.839 0.000 2.541 35 R HA 0.096 4.248 4.340 -0.314 0.000 0.263 35 R C -0.975 174.682 176.300 -1.073 0.000 1.112 35 R CA 0.345 56.069 56.100 -0.627 0.000 1.170 35 R CB 2.456 32.559 30.300 -0.328 0.000 1.167 35 R HN -0.417 7.402 8.270 -0.753 0.000 0.582 36 W N -4.411 116.852 121.300 -0.062 0.000 3.153 36 W HA 0.252 4.915 4.660 0.006 0.000 0.316 36 W C -1.051 175.546 176.519 0.131 0.000 1.255 36 W CA -0.632 56.726 57.345 0.021 0.000 1.192 36 W CB 2.045 31.475 29.460 -0.051 0.000 1.400 36 W HN 0.120 8.377 8.180 0.129 0.000 0.568 37 K N 1.388 122.010 120.400 0.370 0.000 2.436 37 K HA -0.123 4.298 4.320 0.168 0.000 0.275 37 K C 1.397 178.127 176.600 0.217 0.000 0.999 37 K CA 2.144 58.578 56.287 0.245 0.000 0.980 37 K CB 0.210 32.840 32.500 0.217 0.000 0.919 37 K HN 0.535 9.039 8.250 0.422 0.000 0.484 38 G N 4.164 113.023 108.800 0.098 0.000 2.417 38 G HA2 -0.334 3.607 3.960 -0.032 0.000 0.233 38 G HA3 -0.334 3.563 3.960 -0.105 0.000 0.233 38 G C -0.633 174.210 174.900 -0.095 0.000 1.103 38 G CA 0.016 45.094 45.100 -0.037 0.000 0.647 38 G HN 0.581 8.924 8.290 0.087 0.000 0.512 39 Y N 3.078 123.409 120.300 0.051 0.000 2.486 39 Y HA -0.129 4.585 4.550 0.025 -0.149 0.348 39 Y C -0.227 175.695 175.900 0.037 0.000 1.000 39 Y CA -0.023 58.105 58.100 0.045 0.000 1.253 39 Y CB -0.311 38.202 38.460 0.089 0.000 1.140 39 Y HN -0.858 7.516 8.280 0.321 0.099 0.526 40 D N 5.363 125.848 120.400 0.141 0.000 2.349 40 D HA -0.154 4.526 4.640 0.067 0.000 0.239 40 D C 1.229 177.582 176.300 0.089 0.000 1.315 40 D CA 0.867 54.920 54.000 0.087 0.000 0.937 40 D CB 0.743 41.578 40.800 0.057 0.000 1.133 40 D HN -0.557 8.045 8.370 0.101 -0.171 0.489 41 S N -0.117 115.612 115.700 0.049 0.000 2.368 41 S HA -0.307 4.169 4.470 0.011 0.000 0.225 41 S C 1.426 176.049 174.600 0.039 0.000 1.030 41 S CA 3.085 61.301 58.200 0.027 0.000 0.999 41 S CB -0.013 63.196 63.200 0.015 0.000 0.844 41 S HN 0.317 8.650 8.310 0.039 0.000 0.459 42 E N -0.685 119.547 120.200 0.054 0.000 2.445 42 E HA -0.057 4.330 4.350 0.061 0.000 0.189 42 E C -0.594 176.062 176.600 0.093 0.000 1.069 42 E CA 0.986 57.425 56.400 0.065 0.000 0.871 42 E CB -0.956 28.777 29.700 0.055 0.000 0.991 42 E HN 0.223 8.614 8.360 0.052 0.000 0.481 43 D N -1.357 119.117 120.400 0.123 0.000 2.417 43 D HA 0.112 4.860 4.640 0.181 0.000 0.207 43 D C -0.427 175.993 176.300 0.199 0.000 1.075 43 D CA -0.088 54.038 54.000 0.210 0.000 0.851 43 D CB 1.238 42.212 40.800 0.290 0.000 0.976 43 D HN -0.322 7.880 8.370 0.112 0.235 0.505 44 D N -1.036 119.422 120.400 0.096 0.000 2.563 44 D HA -0.267 4.386 4.640 0.023 0.000 0.229 44 D C 0.281 176.548 176.300 -0.055 0.000 1.159 44 D CA 0.858 54.851 54.000 -0.011 0.000 0.869 44 D CB -0.073 40.663 40.800 -0.107 0.000 1.203 44 D HN -0.641 7.671 8.370 0.081 0.106 0.478 45 T N -3.165 111.324 114.554 -0.108 0.000 2.919 45 T HA 0.139 4.518 4.350 0.048 0.000 0.282 45 T C -1.302 173.352 174.700 -0.077 0.000 1.020 45 T CA -1.787 60.271 62.100 -0.071 0.000 0.994 45 T CB 2.102 70.804 68.868 -0.277 0.000 1.180 45 T HN -0.296 7.936 8.240 -0.013 0.000 0.566 46 W N -1.110 120.168 121.300 -0.037 0.000 2.471 46 W HA 0.188 4.974 4.660 0.005 -0.124 0.318 46 W C -0.989 175.513 176.519 -0.029 0.000 1.034 46 W CA -1.013 56.318 57.345 -0.023 0.000 1.224 46 W CB 2.452 31.880 29.460 -0.054 0.000 1.335 46 W HN 0.221 8.551 8.180 0.249 0.000 0.452 47 E N 2.827 123.137 120.200 0.183 0.000 2.199 47 E HA 0.590 4.953 4.350 0.022 0.000 0.269 47 E C -2.241 174.432 176.600 0.123 0.000 0.899 47 E CA -3.561 52.910 56.400 0.117 0.000 0.772 47 E CB 1.860 31.685 29.700 0.208 0.000 1.155 47 E HN 0.314 8.763 8.360 0.149 0.000 0.408 48 P HA 0.434 5.138 4.420 0.093 -0.228 0.280 48 P C 0.660 178.042 177.300 0.136 0.000 1.244 48 P CA -0.847 62.253 63.100 0.000 0.000 0.784 48 P CB 1.087 32.668 31.700 -0.198 0.000 0.913 49 E N 4.196 124.556 120.200 0.267 0.000 2.208 49 E HA -0.574 3.885 4.350 0.180 0.000 0.202 49 E C 0.749 177.448 176.600 0.166 0.000 1.014 49 E CA 3.651 60.192 56.400 0.234 0.000 0.819 49 E CB -0.214 29.668 29.700 0.303 0.000 0.735 49 E HN 0.012 8.568 8.360 0.327 0.000 0.469 50 Q N -3.109 116.792 119.800 0.170 0.000 2.050 50 Q HA -0.264 4.168 4.340 0.155 0.000 0.202 50 Q C 1.570 177.737 176.000 0.279 0.000 0.980 50 Q CA 2.484 58.408 55.803 0.203 0.000 0.840 50 Q CB -0.149 28.721 28.738 0.220 0.000 0.898 50 Q HN 0.193 8.520 8.270 0.141 0.028 0.424 51 H N -3.614 115.507 119.070 0.086 0.000 2.457 51 H HA -0.125 4.469 4.556 0.064 0.000 0.294 51 H C 1.220 176.611 175.328 0.104 0.000 1.064 51 H CA 0.962 57.058 56.048 0.080 0.000 1.330 51 H CB 0.486 30.288 29.762 0.066 0.000 1.395 51 H HN -0.041 8.344 8.280 0.326 0.091 0.541 52 L N 0.841 122.207 121.223 0.238 0.000 2.423 52 L HA -0.027 4.444 4.340 0.218 0.000 0.249 52 L C -1.226 175.720 176.870 0.126 0.000 1.276 52 L CA -0.372 54.573 54.840 0.175 0.000 1.199 52 L CB -1.785 40.337 42.059 0.105 0.000 1.407 52 L HN -0.499 7.722 8.230 0.226 0.145 0.410 53 V N 2.942 122.932 119.914 0.127 0.000 2.465 53 V HA -0.020 4.149 4.120 0.081 0.000 0.279 53 V C 0.824 176.968 176.094 0.084 0.000 1.045 53 V CA -0.654 61.700 62.300 0.091 0.000 0.938 53 V CB 0.044 31.912 31.823 0.075 0.000 0.986 53 V HN -0.248 7.988 8.190 0.142 0.039 0.467 54 N N 4.269 123.003 118.700 0.057 0.000 2.829 54 N HA -0.347 4.399 4.740 0.010 0.000 0.250 54 N C -1.185 174.347 175.510 0.036 0.000 1.090 54 N CA 1.919 54.989 53.050 0.033 0.000 0.781 54 N CB -1.191 37.319 38.487 0.038 0.000 1.124 54 N HN 0.466 9.022 8.380 0.050 -0.146 0.559 55 C N -1.409 117.933 119.300 0.069 0.000 3.336 55 C HA 0.064 4.600 4.460 0.127 0.000 0.291 55 C C 0.530 175.547 174.990 0.047 0.000 1.363 55 C CA -0.500 58.601 59.018 0.138 0.000 1.737 55 C CB 1.419 29.303 27.740 0.240 0.000 2.274 55 C HN -0.384 7.858 8.230 0.068 0.030 0.663 56 E N 2.212 122.427 120.200 0.025 0.000 2.136 56 E HA -0.541 3.867 4.350 0.097 0.000 0.208 56 E C 1.766 178.443 176.600 0.128 0.000 1.035 56 E CA 4.747 61.215 56.400 0.114 0.000 0.838 56 E CB -0.601 29.182 29.700 0.138 0.000 0.748 56 E HN 0.522 8.849 8.360 0.025 0.049 0.459 57 E N -1.557 118.585 120.200 -0.097 0.000 2.045 57 E HA -0.417 3.844 4.350 -0.149 0.000 0.212 57 E C 2.098 178.657 176.600 -0.069 0.000 1.039 57 E CA 3.700 59.986 56.400 -0.190 0.000 0.860 57 E CB -0.419 29.028 29.700 -0.421 0.000 0.776 57 E HN 0.359 8.629 8.360 -0.159 -0.005 0.467 58 Y N -2.329 117.972 120.300 0.001 0.000 2.014 58 Y HA -0.355 4.197 4.550 0.003 0.000 0.272 58 Y C 2.605 178.517 175.900 0.021 0.000 1.164 58 Y CA 2.939 61.028 58.100 -0.017 0.000 1.114 58 Y CB -1.001 37.399 38.460 -0.100 0.000 0.961 58 Y HN -0.809 7.078 8.280 -0.654 0.000 0.489 59 I N -1.028 119.602 120.570 0.101 0.000 2.113 59 I HA -0.754 3.386 4.170 -0.050 0.000 0.242 59 I C 2.152 178.369 176.117 0.167 0.000 1.064 59 I CA 4.659 65.937 61.300 -0.037 0.000 1.320 59 I CB -0.555 37.178 38.000 -0.445 0.000 1.028 59 I HN -0.544 7.713 8.210 0.078 0.000 0.406 60 H N -0.538 118.567 119.070 0.058 0.000 2.265 60 H HA -0.520 4.090 4.556 0.089 0.000 0.293 60 H C 2.219 177.605 175.328 0.098 0.000 1.089 60 H CA 4.749 60.838 56.048 0.069 0.000 1.244 60 H CB -0.205 29.565 29.762 0.014 0.000 1.355 60 H HN 0.732 9.040 8.280 0.260 0.128 0.485 61 D N -0.783 119.750 120.400 0.222 0.000 2.116 61 D HA -0.357 4.356 4.640 0.121 0.000 0.193 61 D C 2.070 178.473 176.300 0.170 0.000 0.998 61 D CA 3.062 57.157 54.000 0.159 0.000 0.836 61 D CB -0.183 40.703 40.800 0.143 0.000 0.951 61 D HN 0.149 8.542 8.370 0.212 0.105 0.449 62 F N 0.057 120.054 119.950 0.078 0.000 2.126 62 F HA -0.490 4.077 4.527 0.067 0.000 0.299 62 F C 1.458 177.326 175.800 0.112 0.000 1.096 62 F CA 3.365 61.412 58.000 0.079 0.000 1.255 62 F CB 0.157 39.199 39.000 0.070 0.000 0.997 62 F HN 0.430 8.778 8.300 0.375 0.177 0.479 63 N N 0.546 119.301 118.700 0.091 0.000 2.084 63 N HA -0.397 4.272 4.740 -0.118 0.000 0.190 63 N C 2.162 177.654 175.510 -0.030 0.000 1.030 63 N CA 4.059 57.115 53.050 0.011 0.000 0.849 63 N CB 0.197 38.750 38.487 0.111 0.000 1.012 63 N HN 0.527 8.871 8.380 0.295 0.213 0.423 64 R N -0.708 119.795 120.500 0.005 0.000 2.096 64 R HA -0.392 3.944 4.340 -0.008 0.000 0.240 64 R C 1.676 177.941 176.300 -0.059 0.000 1.139 64 R CA 2.989 59.084 56.100 -0.009 0.000 0.952 64 R CB -0.520 29.795 30.300 0.025 0.000 0.854 64 R HN 0.212 8.444 8.270 0.056 0.071 0.436 65 R N -3.647 116.808 120.500 -0.075 0.000 2.097 65 R HA -0.294 4.012 4.340 -0.058 0.000 0.236 65 R C 1.797 178.028 176.300 -0.116 0.000 1.135 65 R CA 2.300 58.346 56.100 -0.090 0.000 0.934 65 R CB -0.432 29.810 30.300 -0.097 0.000 0.846 65 R HN -0.488 7.745 8.270 -0.062 0.000 0.431 66 H N -1.521 117.381 119.070 -0.279 0.000 2.253 66 H HA -0.209 4.233 4.556 -0.191 0.000 0.296 66 H C 0.880 176.129 175.328 -0.131 0.000 1.074 66 H CA 1.951 57.858 56.048 -0.235 0.000 1.263 66 H CB 0.435 29.991 29.762 -0.344 0.000 1.363 66 H HN -0.570 7.564 8.280 -0.245 0.000 0.489 67 T N 2.688 116.946 114.554 -0.493 0.000 2.902 67 T HA -0.282 3.666 4.350 -0.670 0.000 0.317 67 T C -0.478 174.048 174.700 -0.290 0.000 1.064 67 T CA 2.378 64.216 62.100 -0.436 0.000 1.130 67 T CB 0.310 69.081 68.868 -0.161 0.000 1.073 67 T HN -0.172 7.960 8.240 -0.180 0.000 0.524 68 E N 5.197 125.252 120.200 -0.242 0.000 2.155 68 E HA -0.001 4.269 4.350 -0.133 0.000 0.264 68 E C -0.993 175.551 176.600 -0.094 0.000 0.886 68 E CA -0.582 55.730 56.400 -0.148 0.000 0.752 68 E CB 1.053 30.672 29.700 -0.135 0.000 1.133 68 E HN 0.053 8.262 8.360 -0.251 0.000 0.414 69 K N 1.737 122.095 120.400 -0.069 0.000 6.357 69 K HA -0.291 4.006 4.320 -0.038 0.000 0.664 69 K C -1.362 175.214 176.600 -0.041 0.000 1.803 69 K CA 1.080 57.340 56.287 -0.046 0.000 1.595 69 K CB -0.873 31.604 32.500 -0.038 0.000 1.816 69 K HN 0.440 8.650 8.250 -0.068 0.000 0.323 70 Q N 0.810 120.592 119.800 -0.030 0.000 2.172 70 Q HA -0.043 4.287 4.340 -0.017 0.000 0.159 70 Q C -1.525 174.470 176.000 -0.008 0.000 0.653 70 Q CA 0.691 56.483 55.803 -0.019 0.000 0.896 70 Q CB 0.898 29.623 28.738 -0.022 0.000 1.149 70 Q HN 0.095 8.349 8.270 -0.028 0.000 0.333 71 K N 1.227 121.623 120.400 -0.007 0.000 2.174 71 K HA 0.072 4.394 4.320 0.004 0.000 0.275 71 K C 0.040 176.637 176.600 -0.005 0.000 1.015 71 K CA -0.157 56.130 56.287 -0.000 0.000 0.933 71 K CB 0.298 32.801 32.500 0.006 0.000 1.025 71 K HN -0.174 8.069 8.250 -0.013 0.000 0.463 72 E N 1.836 122.035 120.200 -0.002 0.000 2.313 72 E HA 0.028 4.374 4.350 -0.006 0.000 0.272 72 E C -0.555 176.043 176.600 -0.004 0.000 1.038 72 E CA -0.246 56.151 56.400 -0.004 0.000 0.863 72 E CB 1.335 31.033 29.700 -0.003 0.000 1.060 72 E HN 0.188 8.548 8.360 -0.000 0.000 0.402 73 S N 0.315 116.013 115.700 -0.005 0.000 2.586 73 S HA 0.122 4.589 4.470 -0.004 0.000 0.274 73 S C -0.450 174.148 174.600 -0.004 0.000 1.281 73 S CA 0.235 58.432 58.200 -0.004 0.000 1.035 73 S CB 0.767 63.964 63.200 -0.005 0.000 0.962 73 S HN 0.137 8.443 8.310 -0.006 0.000 0.512 74 G N 3.390 112.188 108.800 -0.004 0.000 2.619 74 G HA2 0.332 4.289 3.960 -0.004 0.000 0.296 74 G HA3 0.332 4.289 3.960 -0.004 0.000 0.296 74 G C -2.756 172.142 174.900 -0.004 0.000 1.334 74 G CA -0.818 44.280 45.100 -0.004 0.000 0.934 74 G HN 0.165 8.453 8.290 -0.004 0.000 0.476 75 P HA 0.254 4.672 4.420 -0.003 0.000 0.289 75 P C -1.256 176.042 177.300 -0.003 0.000 1.299 75 P CA -1.022 62.076 63.100 -0.003 0.000 0.766 75 P CB 1.480 33.178 31.700 -0.003 0.000 1.226 76 S N 0.042 115.741 115.700 -0.003 0.000 2.420 76 S HA 0.122 4.589 4.470 -0.003 0.000 0.313 76 S C 0.151 174.749 174.600 -0.003 0.000 1.079 76 S CA -0.259 57.940 58.200 -0.003 0.000 1.104 76 S CB 0.596 63.795 63.200 -0.003 0.000 0.969 76 S HN -0.061 8.247 8.310 -0.003 0.000 0.471 77 S N 6.501 122.198 115.700 -0.004 0.000 2.325 77 S HA 0.058 4.526 4.470 -0.003 0.000 0.214 77 S C -0.160 174.438 174.600 -0.003 0.000 1.031 77 S CA 0.877 59.075 58.200 -0.004 0.000 0.972 77 S CB 0.679 63.876 63.200 -0.004 0.000 0.908 77 S HN 0.583 8.890 8.310 -0.004 0.000 0.453 78 G N 0.000 108.798 108.800 -0.004 0.000 5.446 78 G HA2 0.000 nan 3.960 nan 0.000 0.244 78 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 78 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 78 G HN 0.000 8.287 8.290 -0.004 0.000 0.925