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 2djn_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRKP RTIYSSFQLA ALQRRFQKTQ YLALPERAEL AASLGLTQTQ DATA SEQUENCE VKIWFQNKRS KIKKSGPSSG 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 3.962 3.960 0.003 0.000 0.000 1 G C 0.000 174.901 174.900 0.002 0.000 0.000 1 G CA 0.000 45.101 45.100 0.002 0.000 0.000 2 S N -0.350 115.352 115.700 0.003 0.000 3.429 2 S HA 0.265 4.737 4.470 0.002 0.000 0.237 2 S C 0.966 175.567 174.600 0.003 0.000 1.037 2 S CA 0.559 58.760 58.200 0.003 0.000 0.806 2 S CB 0.935 64.137 63.200 0.003 0.000 0.882 2 S HN 0.004 8.316 8.310 0.003 0.000 0.556 3 S N 0.807 116.509 115.700 0.003 0.000 2.384 3 S HA 0.144 4.616 4.470 0.003 0.000 0.217 3 S C -0.308 174.294 174.600 0.003 0.000 1.041 3 S CA 1.298 59.500 58.200 0.003 0.000 0.948 3 S CB 0.420 63.622 63.200 0.004 0.000 0.872 3 S HN 0.091 8.403 8.310 0.004 0.000 0.512 4 G N 2.502 111.304 108.800 0.003 0.000 3.439 4 G HA2 -0.210 3.751 3.960 0.003 0.000 0.684 4 G HA3 -0.210 3.751 3.960 0.002 0.000 0.684 4 G C -0.880 174.022 174.900 0.004 0.000 1.005 4 G CA -0.437 44.665 45.100 0.003 0.000 0.837 4 G HN -0.360 7.933 8.290 0.004 0.000 0.470 5 S N 3.454 119.157 115.700 0.004 0.000 3.065 5 S HA 0.026 4.500 4.470 0.007 0.000 0.311 5 S C -0.690 173.913 174.600 0.005 0.000 1.204 5 S CA -0.027 58.177 58.200 0.006 0.000 1.040 5 S CB 0.149 63.354 63.200 0.009 0.000 1.436 5 S HN 0.139 8.452 8.310 0.004 0.000 0.532 6 S N 5.510 121.213 115.700 0.004 0.000 2.568 6 S HA 0.369 4.840 4.470 0.003 0.000 0.293 6 S C -1.112 173.490 174.600 0.004 0.000 1.089 6 S CA -0.368 57.833 58.200 0.003 0.000 0.945 6 S CB 2.115 65.316 63.200 0.001 0.000 1.077 6 S HN -0.236 8.076 8.310 0.004 0.000 0.485 7 G N 0.711 109.514 108.800 0.004 0.000 2.376 7 G HA2 -0.061 3.901 3.960 0.003 0.000 0.302 7 G HA3 -0.061 3.902 3.960 0.005 0.000 0.302 7 G C -2.304 172.599 174.900 0.005 0.000 1.586 7 G CA -0.041 45.061 45.100 0.004 0.000 0.907 7 G HN -0.071 8.221 8.290 0.003 0.000 0.655 8 R N 0.234 120.737 120.500 0.005 0.000 2.476 8 R HA 0.442 4.786 4.340 0.007 0.000 0.305 8 R C -1.401 174.903 176.300 0.007 0.000 0.965 8 R CA -0.235 55.869 56.100 0.006 0.000 0.867 8 R CB 0.821 31.123 30.300 0.004 0.000 1.176 8 R HN 0.181 8.453 8.270 0.004 0.000 0.447 9 K N 4.930 125.336 120.400 0.010 0.000 2.546 9 K HA 0.428 4.753 4.320 0.008 0.000 0.264 9 K C -1.790 174.818 176.600 0.014 0.000 0.937 9 K CA -2.080 54.213 56.287 0.010 0.000 0.833 9 K CB 1.108 33.614 32.500 0.010 0.000 1.378 9 K HN 0.108 8.365 8.250 0.011 0.000 0.432 10 P HA -0.039 4.391 4.420 0.017 0.000 0.221 10 P C -0.161 177.153 177.300 0.023 0.000 1.150 10 P CA 0.460 63.569 63.100 0.017 0.000 0.800 10 P CB 0.517 32.225 31.700 0.014 0.000 0.787 11 R N 0.826 121.339 120.500 0.022 0.000 2.429 11 R HA -0.031 4.328 4.340 0.033 0.000 0.302 11 R C -0.701 175.622 176.300 0.038 0.000 1.268 11 R CA -0.773 55.344 56.100 0.028 0.000 1.090 11 R CB -1.485 28.826 30.300 0.018 0.000 1.102 11 R HN -0.252 8.000 8.270 0.017 0.028 0.522 12 T N 5.234 119.822 114.554 0.056 0.000 2.856 12 T HA -0.293 4.101 4.350 0.073 0.000 0.327 12 T C 0.483 175.244 174.700 0.102 0.000 1.061 12 T CA 2.031 64.183 62.100 0.086 0.000 1.131 12 T CB 0.417 69.353 68.868 0.113 0.000 1.083 12 T HN -0.483 7.789 8.240 0.053 0.000 0.518 13 I N 0.041 120.697 120.570 0.143 0.000 2.623 13 I HA -0.256 3.929 4.170 0.025 0.000 0.261 13 I C -0.672 175.466 176.117 0.034 0.000 1.204 13 I CA 0.657 62.034 61.300 0.128 0.000 1.444 13 I CB -0.970 37.188 38.000 0.263 0.000 1.094 13 I HN 0.198 8.495 8.210 0.145 0.000 0.451 14 Y N -4.187 116.166 120.300 0.089 0.000 2.504 14 Y HA 0.058 4.639 4.550 0.053 0.000 0.344 14 Y C -0.322 175.608 175.900 0.049 0.000 1.023 14 Y CA -1.513 56.629 58.100 0.070 0.000 1.020 14 Y CB 2.747 41.266 38.460 0.098 0.000 1.282 14 Y HN -0.801 7.603 8.280 0.327 0.073 0.454 15 S N 0.536 116.328 115.700 0.154 0.000 2.600 15 S HA 0.100 4.635 4.470 0.108 0.000 0.265 15 S C 1.590 176.264 174.600 0.123 0.000 1.325 15 S CA -0.568 57.708 58.200 0.127 0.000 1.002 15 S CB 1.607 64.892 63.200 0.140 0.000 0.921 15 S HN 0.145 8.690 8.310 0.116 -0.165 0.554 16 S N 6.035 121.807 115.700 0.119 0.000 2.382 16 S HA -0.232 4.285 4.470 0.078 0.000 0.228 16 S C 1.548 176.213 174.600 0.107 0.000 1.027 16 S CA 3.178 61.438 58.200 0.100 0.000 0.991 16 S CB -0.243 63.014 63.200 0.094 0.000 0.823 16 S HN 0.486 8.866 8.310 0.117 0.000 0.469 17 F N 2.758 122.719 119.950 0.018 0.000 2.102 17 F HA -0.243 4.285 4.527 0.002 0.000 0.298 17 F C 0.937 176.734 175.800 -0.006 0.000 1.105 17 F CA 2.716 60.719 58.000 0.005 0.000 1.239 17 F CB -0.374 38.629 39.000 0.005 0.000 0.991 17 F HN -0.561 7.910 8.300 0.285 0.000 0.474 18 Q N -1.962 117.561 119.800 -0.461 0.000 2.079 18 Q HA -0.360 3.396 4.340 -0.973 0.000 0.200 18 Q C 2.421 178.179 176.000 -0.403 0.000 0.974 18 Q CA 3.179 58.648 55.803 -0.557 0.000 0.840 18 Q CB -0.154 28.478 28.738 -0.177 0.000 0.898 18 Q HN 0.076 8.307 8.270 -0.066 0.000 0.430 19 L N -0.728 120.367 121.223 -0.213 0.000 1.976 19 L HA -0.458 3.646 4.340 -0.393 0.000 0.209 19 L C 1.739 178.492 176.870 -0.195 0.000 1.071 19 L CA 2.794 57.513 54.840 -0.202 0.000 0.746 19 L CB -0.469 41.592 42.059 0.003 0.000 0.890 19 L HN 0.211 8.387 8.230 -0.089 0.000 0.432 20 A N -1.487 121.269 122.820 -0.107 0.000 1.893 20 A HA -0.560 3.744 4.320 -0.027 0.000 0.222 20 A C 1.829 179.349 177.584 -0.106 0.000 1.309 20 A CA 3.263 55.261 52.037 -0.065 0.000 0.681 20 A CB -1.245 17.748 19.000 -0.011 0.000 0.842 20 A HN 0.245 8.249 8.150 -0.068 0.105 0.468 21 A N -2.656 120.058 122.820 -0.177 0.000 1.877 21 A HA -0.328 3.941 4.320 -0.084 0.000 0.216 21 A C 2.221 179.694 177.584 -0.184 0.000 1.186 21 A CA 2.782 54.721 52.037 -0.164 0.000 0.620 21 A CB -0.668 18.195 19.000 -0.227 0.000 0.822 21 A HN -0.682 7.327 8.150 -0.236 0.000 0.443 22 L N -1.936 119.074 121.223 -0.355 0.000 1.944 22 L HA -0.586 3.542 4.340 -0.355 0.000 0.218 22 L C 2.378 179.039 176.870 -0.349 0.000 1.075 22 L CA 3.253 57.752 54.840 -0.568 0.000 0.767 22 L CB -0.510 40.724 42.059 -1.374 0.000 0.890 22 L HN -0.220 7.699 8.230 -0.413 0.063 0.434 23 Q N -2.331 117.346 119.800 -0.205 0.000 2.112 23 Q HA -0.439 4.073 4.340 0.287 0.000 0.206 23 Q C 2.822 178.877 176.000 0.091 0.000 0.987 23 Q CA 3.459 59.321 55.803 0.098 0.000 0.858 23 Q CB -0.365 28.431 28.738 0.096 0.000 0.905 23 Q HN 0.153 8.153 8.270 -0.284 0.100 0.420 24 R N -3.180 117.336 120.500 0.026 0.000 2.193 24 R HA -0.312 4.063 4.340 0.058 0.000 0.229 24 R C 1.560 177.905 176.300 0.076 0.000 1.110 24 R CA 2.945 59.072 56.100 0.045 0.000 0.988 24 R CB 0.005 30.314 30.300 0.015 0.000 0.871 24 R HN -0.138 8.105 8.270 -0.029 0.010 0.458 25 R N -2.367 118.190 120.500 0.094 0.000 2.128 25 R HA -0.112 4.298 4.340 0.116 0.000 0.211 25 R C 1.926 178.367 176.300 0.234 0.000 1.067 25 R CA 1.527 57.722 56.100 0.159 0.000 1.010 25 R CB -0.115 30.307 30.300 0.204 0.000 0.922 25 R HN -0.361 7.767 8.270 0.051 0.173 0.457 26 F N 2.197 122.173 119.950 0.044 0.000 2.102 26 F HA -0.129 4.629 4.527 0.115 -0.162 0.298 26 F C 1.907 177.732 175.800 0.042 0.000 1.105 26 F CA 3.100 61.088 58.000 -0.020 0.000 1.239 26 F CB 0.291 39.167 39.000 -0.207 0.000 0.991 26 F HN 0.185 8.547 8.300 0.237 0.080 0.474 27 Q N -1.788 118.211 119.800 0.331 0.000 2.217 27 Q HA -0.343 4.169 4.340 0.287 0.000 0.209 27 Q C 1.660 177.701 176.000 0.067 0.000 0.988 27 Q CA 2.519 58.447 55.803 0.207 0.000 0.878 27 Q CB -0.598 28.233 28.738 0.154 0.000 0.909 27 Q HN -0.199 8.279 8.270 0.346 0.000 0.424 28 K N -2.139 118.295 120.400 0.056 0.000 2.062 28 K HA -0.075 4.261 4.320 0.026 0.000 0.205 28 K C 0.334 176.927 176.600 -0.011 0.000 1.051 28 K CA 1.578 57.882 56.287 0.028 0.000 0.941 28 K CB 0.120 32.648 32.500 0.047 0.000 0.719 28 K HN -0.347 7.838 8.250 0.092 0.120 0.440 29 T N -4.056 110.471 114.554 -0.046 0.000 2.957 29 T HA 0.253 4.544 4.350 -0.100 0.000 0.336 29 T C -1.295 173.286 174.700 -0.199 0.000 1.462 29 T CA -0.729 61.324 62.100 -0.079 0.000 1.073 29 T CB 1.386 70.260 68.868 0.010 0.000 1.319 29 T HN -0.925 7.214 8.240 -0.024 0.086 0.485 30 Q N 3.720 123.381 119.800 -0.232 0.000 2.187 30 Q HA -0.098 3.643 4.340 -0.998 0.000 0.199 30 Q C -0.142 175.993 176.000 0.224 0.000 0.957 30 Q CA 1.951 57.587 55.803 -0.279 0.000 0.857 30 Q CB 0.666 29.356 28.738 -0.081 0.000 0.929 30 Q HN 0.367 8.555 8.270 -0.136 0.000 0.453 31 Y N -2.818 117.473 120.300 -0.015 0.000 2.387 31 Y HA 0.015 4.583 4.550 0.030 0.000 0.336 31 Y C -0.924 174.950 175.900 -0.044 0.000 1.067 31 Y CA -0.595 57.504 58.100 -0.002 0.000 1.114 31 Y CB 1.633 40.082 38.460 -0.018 0.000 1.208 31 Y HN -0.833 7.618 8.280 0.285 0.000 0.458 32 L N 3.529 124.719 121.223 -0.054 0.000 2.356 32 L HA 0.281 4.598 4.340 -0.038 0.000 0.277 32 L C -0.782 176.041 176.870 -0.079 0.000 0.996 32 L CA -1.503 53.268 54.840 -0.116 0.000 0.822 32 L CB 3.422 45.278 42.059 -0.340 0.000 1.256 32 L HN 0.309 8.441 8.230 -0.162 0.000 0.413 33 A N 2.853 125.653 122.820 -0.034 0.000 2.339 33 A HA -0.087 4.234 4.320 0.000 0.000 0.272 33 A C 0.882 178.438 177.584 -0.047 0.000 1.182 33 A CA 0.667 52.691 52.037 -0.021 0.000 0.819 33 A CB 0.378 19.372 19.000 -0.011 0.000 1.115 33 A HN 0.266 8.403 8.150 -0.022 0.000 0.512 34 L N -1.174 120.030 121.223 -0.031 0.000 1.955 34 L HA -0.124 4.190 4.340 -0.044 0.000 0.213 34 L C -0.628 176.217 176.870 -0.041 0.000 1.072 34 L CA 4.035 58.853 54.840 -0.035 0.000 0.755 34 L CB -2.339 39.708 42.059 -0.021 0.000 0.888 34 L HN 0.534 8.753 8.230 -0.018 0.000 0.432 35 P HA 0.012 4.416 4.420 -0.027 0.000 0.226 35 P C 1.458 178.735 177.300 -0.038 0.000 1.153 35 P CA 2.267 65.350 63.100 -0.028 0.000 0.777 35 P CB -0.738 30.952 31.700 -0.018 0.000 0.794 36 E N -0.333 119.838 120.200 -0.049 0.000 2.051 36 E HA -0.172 4.152 4.350 -0.042 0.000 0.189 36 E C 1.950 178.486 176.600 -0.106 0.000 0.979 36 E CA 2.700 59.064 56.400 -0.061 0.000 0.803 36 E CB -0.808 28.859 29.700 -0.056 0.000 0.761 36 E HN 0.199 8.369 8.360 -0.047 0.162 0.451 37 R N -0.392 120.021 120.500 -0.145 0.000 2.092 37 R HA -0.227 3.931 4.340 -0.304 0.000 0.231 37 R C 2.100 178.321 176.300 -0.131 0.000 1.119 37 R CA 2.902 58.877 56.100 -0.208 0.000 0.970 37 R CB 0.074 30.241 30.300 -0.221 0.000 0.864 37 R HN 0.062 8.259 8.270 -0.122 0.000 0.440 38 A N -2.364 120.406 122.820 -0.084 0.000 2.014 38 A HA -0.136 4.153 4.320 -0.051 0.000 0.218 38 A C 1.628 179.186 177.584 -0.042 0.000 1.163 38 A CA 2.702 54.707 52.037 -0.053 0.000 0.652 38 A CB -0.886 18.092 19.000 -0.037 0.000 0.808 38 A HN -0.283 7.804 8.150 -0.079 0.015 0.449 39 E N -0.714 119.459 120.200 -0.045 0.000 2.085 39 E HA -0.310 4.029 4.350 -0.017 0.000 0.194 39 E C 2.269 178.849 176.600 -0.033 0.000 0.994 39 E CA 3.303 59.685 56.400 -0.030 0.000 0.801 39 E CB -0.413 29.272 29.700 -0.026 0.000 0.743 39 E HN -0.480 7.720 8.360 -0.055 0.127 0.453 40 L N -2.946 118.243 121.223 -0.056 0.000 2.093 40 L HA -0.226 4.070 4.340 -0.073 0.000 0.208 40 L C 2.101 178.937 176.870 -0.057 0.000 1.085 40 L CA 2.579 57.377 54.840 -0.071 0.000 0.755 40 L CB -0.566 41.441 42.059 -0.086 0.000 0.904 40 L HN -0.685 7.494 8.230 -0.073 0.007 0.435 41 A N -1.788 121.007 122.820 -0.042 0.000 1.929 41 A HA -0.332 3.986 4.320 -0.010 -0.004 0.216 41 A C 1.061 178.646 177.584 0.001 0.000 1.176 41 A CA 2.589 54.616 52.037 -0.016 0.000 0.628 41 A CB -0.590 18.402 19.000 -0.014 0.000 0.816 41 A HN -0.605 7.435 8.150 -0.052 0.079 0.444 42 A N -4.107 118.712 122.820 -0.001 0.000 1.975 42 A HA -0.196 4.134 4.320 0.017 0.000 0.215 42 A C 1.513 179.117 177.584 0.034 0.000 1.170 42 A CA 2.237 54.282 52.037 0.014 0.000 0.656 42 A CB -0.320 18.684 19.000 0.007 0.000 0.821 42 A HN 0.185 8.223 8.150 -0.013 0.104 0.449 43 S N -1.686 114.032 115.700 0.030 0.000 2.341 43 S HA -0.147 4.373 4.470 0.083 0.000 0.216 43 S C 1.759 176.438 174.600 0.131 0.000 1.034 43 S CA 2.058 60.299 58.200 0.069 0.000 0.964 43 S CB 0.511 63.735 63.200 0.041 0.000 0.882 43 S HN -0.146 8.060 8.310 0.007 0.108 0.469 44 L N -0.570 120.663 121.223 0.018 0.000 2.362 44 L HA -0.098 4.173 4.340 -0.115 0.000 0.219 44 L C 0.593 177.537 176.870 0.123 0.000 1.134 44 L CA 0.914 55.715 54.840 -0.065 0.000 0.807 44 L CB 0.192 42.082 42.059 -0.283 0.000 0.927 44 L HN -0.113 7.987 8.230 -0.037 0.108 0.447 45 G N -4.069 104.786 108.800 0.092 0.000 2.132 45 G HA2 -0.359 3.657 3.960 0.068 0.000 0.234 45 G HA3 -0.359 3.673 3.960 0.120 0.000 0.234 45 G C -0.746 174.183 174.900 0.049 0.000 0.989 45 G CA 0.044 45.195 45.100 0.085 0.000 0.676 45 G HN -0.397 7.873 8.290 0.061 0.056 0.522 46 L N -2.874 118.367 121.223 0.030 0.000 2.440 46 L HA 0.240 4.597 4.340 0.029 0.000 0.262 46 L C -0.318 176.566 176.870 0.024 0.000 1.072 46 L CA -1.638 53.220 54.840 0.030 0.000 0.798 46 L CB 1.920 44.010 42.059 0.051 0.000 1.307 46 L HN -0.919 7.235 8.230 0.017 0.087 0.475 47 T N -1.938 112.636 114.554 0.033 0.000 2.940 47 T HA 0.225 4.583 4.350 0.013 0.000 0.288 47 T C 0.993 175.708 174.700 0.025 0.000 1.033 47 T CA -2.160 59.954 62.100 0.023 0.000 1.033 47 T CB 2.679 71.561 68.868 0.023 0.000 1.079 47 T HN -0.075 8.194 8.240 0.048 0.000 0.496 48 Q N 4.703 124.507 119.800 0.007 0.000 2.234 48 Q HA -0.291 4.035 4.340 -0.024 0.000 0.206 48 Q C 1.476 177.486 176.000 0.017 0.000 0.980 48 Q CA 3.969 59.768 55.803 -0.007 0.000 0.869 48 Q CB 0.065 28.791 28.738 -0.019 0.000 0.912 48 Q HN 0.702 8.973 8.270 0.003 0.000 0.436 49 T N 1.110 115.684 114.554 0.033 0.000 2.995 49 T HA -0.292 4.083 4.350 0.041 0.000 0.269 49 T C 1.849 176.605 174.700 0.094 0.000 1.091 49 T CA 3.508 65.638 62.100 0.050 0.000 1.128 49 T CB -0.290 68.602 68.868 0.040 0.000 0.891 49 T HN -0.547 7.679 8.240 0.027 0.030 0.492 50 Q N 1.621 121.491 119.800 0.117 0.000 2.107 50 Q HA -0.106 4.375 4.340 0.236 0.000 0.195 50 Q C 1.991 178.159 176.000 0.279 0.000 0.964 50 Q CA 3.171 59.103 55.803 0.215 0.000 0.833 50 Q CB 0.809 29.667 28.738 0.200 0.000 0.910 50 Q HN -0.108 8.037 8.270 0.085 0.176 0.465 51 V N 0.055 120.076 119.914 0.178 0.000 2.720 51 V HA -0.430 3.830 4.120 0.234 0.000 0.256 51 V C 1.662 177.890 176.094 0.222 0.000 1.082 51 V CA 4.071 66.475 62.300 0.174 0.000 1.101 51 V CB -0.540 31.284 31.823 0.001 0.000 0.693 51 V HN 0.158 8.417 8.190 0.115 0.000 0.479 52 K N -0.159 120.317 120.400 0.128 0.000 2.007 52 K HA -0.326 4.005 4.320 0.018 0.000 0.206 52 K C 1.897 178.603 176.600 0.178 0.000 1.047 52 K CA 3.733 60.073 56.287 0.088 0.000 0.937 52 K CB -0.007 32.508 32.500 0.025 0.000 0.718 52 K HN -0.617 7.655 8.250 0.106 0.041 0.438 53 I N -1.055 119.625 120.570 0.183 0.000 2.361 53 I HA -0.448 3.787 4.170 0.108 0.000 0.251 53 I C 1.549 177.780 176.117 0.189 0.000 1.133 53 I CA 3.244 64.641 61.300 0.161 0.000 1.413 53 I CB -0.234 37.857 38.000 0.152 0.000 1.073 53 I HN -0.857 7.458 8.210 0.174 0.000 0.424 54 W N 0.798 122.148 121.300 0.083 0.000 2.381 54 W HA -0.392 4.199 4.660 -0.115 0.000 0.301 54 W C 1.680 178.197 176.519 -0.002 0.000 1.205 54 W CA 4.627 61.945 57.345 -0.045 0.000 1.285 54 W CB 0.358 29.700 29.460 -0.197 0.000 1.133 54 W HN -0.203 8.220 8.180 0.445 0.024 0.521 55 F N -1.971 118.184 119.950 0.341 0.000 2.206 55 F HA -0.406 4.400 4.527 0.466 0.000 0.298 55 F C 2.122 177.987 175.800 0.108 0.000 1.090 55 F CA 3.887 62.080 58.000 0.322 0.000 1.323 55 F CB -0.106 39.070 39.000 0.293 0.000 1.028 55 F HN -0.631 8.177 8.300 0.848 0.000 0.492 56 Q N -0.403 119.516 119.800 0.197 0.000 1.990 56 Q HA -0.383 4.014 4.340 0.094 0.000 0.200 56 Q C 2.307 178.297 176.000 -0.016 0.000 0.980 56 Q CA 3.468 59.316 55.803 0.077 0.000 0.832 56 Q CB 0.078 28.846 28.738 0.050 0.000 0.897 56 Q HN -0.099 8.313 8.270 0.238 0.000 0.427 57 N N -0.456 118.193 118.700 -0.085 0.000 2.036 57 N HA -0.364 4.314 4.740 -0.102 0.000 0.195 57 N C 2.356 177.705 175.510 -0.268 0.000 1.037 57 N CA 2.931 55.883 53.050 -0.164 0.000 0.855 57 N CB -0.323 38.045 38.487 -0.198 0.000 1.033 57 N HN -0.142 8.209 8.380 -0.047 0.000 0.423 58 K N 0.295 120.401 120.400 -0.490 0.000 2.032 58 K HA -0.344 3.578 4.320 -0.664 0.000 0.218 58 K C 2.850 179.232 176.600 -0.362 0.000 1.054 58 K CA 2.640 58.528 56.287 -0.666 0.000 0.941 58 K CB -0.210 31.546 32.500 -1.241 0.000 0.720 58 K HN -0.539 7.363 8.250 -0.580 0.000 0.449 59 R N -2.046 118.380 120.500 -0.124 0.000 2.153 59 R HA -0.328 4.122 4.340 0.184 0.000 0.252 59 R C 2.893 179.187 176.300 -0.010 0.000 1.158 59 R CA 2.994 59.136 56.100 0.069 0.000 0.975 59 R CB -0.276 30.119 30.300 0.159 0.000 0.871 59 R HN -0.522 7.703 8.270 -0.075 0.000 0.450 60 S N -2.745 112.919 115.700 -0.061 0.000 2.395 60 S HA -0.128 4.326 4.470 -0.026 0.000 0.225 60 S C 0.335 174.883 174.600 -0.087 0.000 1.027 60 S CA 2.525 60.691 58.200 -0.057 0.000 0.965 60 S CB 0.292 63.459 63.200 -0.056 0.000 0.812 60 S HN -0.084 8.038 8.310 -0.087 0.136 0.482 61 K N -0.908 119.402 120.400 -0.149 0.000 3.095 61 K HA 0.108 4.359 4.320 -0.116 0.000 0.220 61 K C -1.094 175.388 176.600 -0.197 0.000 1.216 61 K CA -2.134 54.056 56.287 -0.162 0.000 1.167 61 K CB -0.248 32.138 32.500 -0.190 0.000 1.199 61 K HN -0.395 7.627 8.250 -0.193 0.112 0.458 62 I N 2.160 122.639 120.570 -0.152 0.000 2.483 62 I HA -0.288 3.735 4.170 -0.246 0.000 0.291 62 I C 0.079 176.135 176.117 -0.102 0.000 1.112 62 I CA -0.455 60.759 61.300 -0.144 0.000 1.350 62 I CB -1.144 36.833 38.000 -0.039 0.000 1.419 62 I HN -0.514 7.558 8.210 -0.106 0.074 0.523 63 K N 6.682 127.007 120.400 -0.125 0.000 2.163 63 K HA -0.362 3.909 4.320 -0.082 0.000 0.210 63 K C 0.299 176.871 176.600 -0.047 0.000 1.048 63 K CA 1.683 57.920 56.287 -0.083 0.000 0.928 63 K CB -0.222 32.230 32.500 -0.081 0.000 0.716 63 K HN 0.015 8.157 8.250 -0.180 0.000 0.459 64 K N 0.603 120.984 120.400 -0.032 0.000 2.368 64 K HA -0.060 4.254 4.320 -0.009 0.000 0.282 64 K C -0.798 175.797 176.600 -0.009 0.000 1.035 64 K CA -0.121 56.161 56.287 -0.009 0.000 0.973 64 K CB 0.350 32.858 32.500 0.013 0.000 0.957 64 K HN -0.344 7.854 8.250 -0.037 0.029 0.474 65 S N 2.688 118.383 115.700 -0.007 0.000 2.554 65 S HA -0.010 4.454 4.470 -0.010 0.000 0.278 65 S C 0.399 174.999 174.600 -0.000 0.000 1.242 65 S CA 0.543 58.739 58.200 -0.007 0.000 1.051 65 S CB 0.483 63.678 63.200 -0.009 0.000 0.986 65 S HN 0.069 8.375 8.310 -0.007 0.000 0.502 66 G N 5.418 114.218 108.800 0.000 0.000 3.154 66 G HA2 -0.098 3.863 3.960 0.002 0.000 0.114 66 G HA3 -0.098 3.865 3.960 0.006 0.000 0.114 66 G C -1.920 172.984 174.900 0.006 0.000 2.421 66 G CA 0.692 45.794 45.100 0.004 0.000 1.271 66 G HN 0.129 8.417 8.290 -0.002 0.000 0.371 67 P HA 0.032 4.460 4.420 0.013 0.000 0.219 67 P C 0.010 177.318 177.300 0.013 0.000 1.150 67 P CA 0.310 63.419 63.100 0.015 0.000 0.814 67 P CB 0.297 32.014 31.700 0.027 0.000 0.787 68 S N -0.281 115.423 115.700 0.007 0.000 2.568 68 S HA 0.027 4.499 4.470 0.003 0.000 0.282 68 S C 0.507 175.105 174.600 -0.002 0.000 1.338 68 S CA 0.846 59.045 58.200 -0.001 0.000 1.045 68 S CB 0.510 63.702 63.200 -0.013 0.000 0.873 68 S HN -0.058 8.233 8.310 0.006 0.023 0.516 69 S N 4.816 120.514 115.700 -0.003 0.000 2.641 69 S HA 0.018 4.487 4.470 -0.001 0.000 0.261 69 S C 0.064 174.660 174.600 -0.007 0.000 1.257 69 S CA 0.241 58.439 58.200 -0.003 0.000 0.983 69 S CB 0.975 64.174 63.200 -0.002 0.000 0.990 69 S HN 0.154 8.462 8.310 -0.004 0.000 0.572 70 G N 0.000 108.796 108.800 -0.006 0.000 5.446 70 G HA2 0.000 nan 3.960 nan 0.000 0.244 70 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 70 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 70 G HN 0.000 8.288 8.290 -0.004 0.000 0.925