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 2kmk_1_A DATA FIRST_RESID 1 DATA SEQUENCE SFDCKICGKS FKRSSTLSTH LLIHSDTRPY PCQYCGKRFH QKSDMKKHTF DATA SEQUENCE IHTGEKPHKC QVCGKAFSQS SNLITHSRKH TG 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 S HA 0.000 3.983 4.470 -0.811 0.000 0.327 1 S C 0.000 174.239 174.600 -0.601 0.000 1.055 1 S CA 0.000 57.869 58.200 -0.552 0.000 1.107 1 S CB 0.000 63.062 63.200 -0.230 0.000 0.593 2 F N 1.134 121.138 119.950 0.091 0.000 2.405 2 F HA 0.222 4.800 4.527 0.086 0.000 0.355 2 F C -1.132 174.780 175.800 0.187 0.000 1.121 2 F CA -0.823 57.252 58.000 0.125 0.000 1.112 2 F CB 0.950 40.033 39.000 0.138 0.000 1.126 2 F HN 0.389 8.514 8.300 -0.291 0.000 0.481 3 D N 3.879 124.431 120.400 0.254 0.000 2.217 3 D HA 0.150 5.048 4.640 0.204 -0.135 0.243 3 D C -0.812 175.632 176.300 0.241 0.000 1.054 3 D CA -1.568 52.551 54.000 0.198 0.000 0.838 3 D CB 1.931 42.773 40.800 0.071 0.000 1.162 3 D HN 0.040 8.529 8.370 0.199 0.000 0.472 4 C N 6.551 126.032 119.300 0.302 0.000 2.648 4 C HA 0.018 4.637 4.460 0.265 0.000 0.419 4 C C 0.282 175.379 174.990 0.179 0.000 1.352 4 C CA -0.403 58.787 59.018 0.286 0.000 1.816 4 C CB 1.008 28.983 27.740 0.392 0.000 2.598 4 C HN 0.453 8.879 8.230 0.326 0.000 0.598 5 K N 7.642 128.122 120.400 0.133 0.000 2.684 5 K HA 0.087 4.445 4.320 0.064 0.000 0.215 5 K C -0.988 175.621 176.600 0.015 0.000 1.073 5 K CA 0.952 57.280 56.287 0.067 0.000 1.197 5 K CB -0.687 31.844 32.500 0.053 0.000 0.955 5 K HN 0.514 8.851 8.250 0.146 0.000 0.473 6 I N -2.063 118.506 120.570 -0.003 0.000 3.738 6 I HA 0.092 4.173 4.170 -0.149 0.000 0.250 6 I C 1.114 177.166 176.117 -0.107 0.000 1.117 6 I CA 0.960 62.149 61.300 -0.186 0.000 1.624 6 I CB 1.348 38.954 38.000 -0.657 0.000 1.637 6 I HN -0.151 8.018 8.210 0.091 0.096 0.431 7 C N -1.317 117.994 119.300 0.017 0.000 2.544 7 C HA 0.226 4.734 4.460 0.081 0.000 0.280 7 C C 0.743 175.810 174.990 0.128 0.000 1.295 7 C CA 0.165 59.275 59.018 0.152 0.000 1.702 7 C CB 1.527 29.497 27.740 0.383 0.000 2.090 7 C HN 0.101 8.401 8.230 0.117 0.000 0.493 8 G N 1.710 110.603 108.800 0.155 0.000 2.565 8 G HA2 -0.226 3.899 3.960 0.073 0.000 0.156 8 G HA3 -0.226 3.768 3.960 0.056 0.000 0.156 8 G C -1.588 173.333 174.900 0.036 0.000 1.074 8 G CA -0.356 44.792 45.100 0.080 0.000 0.804 8 G HN -0.082 8.353 8.290 0.241 0.000 0.496 9 K N -1.169 119.239 120.400 0.013 0.000 2.400 9 K HA 0.335 4.554 4.320 -0.169 0.000 0.246 9 K C -1.815 174.537 176.600 -0.412 0.000 0.995 9 K CA -2.199 53.968 56.287 -0.199 0.000 0.840 9 K CB 4.117 36.472 32.500 -0.242 0.000 1.293 9 K HN -0.122 8.188 8.250 0.099 0.000 0.445 10 S N -1.154 114.141 115.700 -0.675 0.000 2.621 10 S HA 0.589 4.996 4.470 -0.317 -0.128 0.302 10 S C -0.962 172.894 174.600 -1.240 0.000 1.093 10 S CA -1.644 56.179 58.200 -0.629 0.000 1.017 10 S CB 1.542 64.571 63.200 -0.284 0.000 1.077 10 S HN 0.054 8.023 8.310 -0.567 0.000 0.517 11 F N 1.239 121.219 119.950 0.050 0.000 2.557 11 F HA 0.314 4.879 4.527 0.063 0.000 0.316 11 F C -0.030 175.903 175.800 0.221 0.000 1.141 11 F CA -0.618 57.455 58.000 0.121 0.000 0.922 11 F CB 2.895 41.979 39.000 0.141 0.000 1.194 11 F HN 0.712 8.974 8.300 0.098 0.096 0.443 12 K N 1.931 122.482 120.400 0.252 0.000 2.283 12 K HA -0.206 4.152 4.320 0.062 0.000 0.202 12 K C -0.130 176.721 176.600 0.419 0.000 1.048 12 K CA 2.294 58.695 56.287 0.190 0.000 0.948 12 K CB 0.291 32.852 32.500 0.102 0.000 0.742 12 K HN 0.442 8.800 8.250 0.181 0.000 0.458 13 R N -1.426 119.366 120.500 0.486 0.000 2.494 13 R HA 0.219 4.866 4.340 0.512 0.000 0.305 13 R C -0.191 176.108 176.300 -0.002 0.000 0.959 13 R CA -2.083 54.239 56.100 0.369 0.000 0.864 13 R CB 1.844 32.235 30.300 0.151 0.000 1.159 13 R HN -0.846 7.640 8.270 0.426 0.040 0.446 14 S N 4.245 119.418 115.700 -0.879 0.000 2.400 14 S HA -0.406 3.016 4.470 -1.747 0.000 0.232 14 S C 1.665 175.963 174.600 -0.503 0.000 1.025 14 S CA 3.714 61.100 58.200 -1.357 0.000 0.993 14 S CB -0.128 62.286 63.200 -1.310 0.000 0.808 14 S HN 0.762 8.692 8.310 -0.634 0.000 0.478 15 S N -0.432 115.093 115.700 -0.292 0.000 2.383 15 S HA -0.156 4.202 4.470 -0.187 0.000 0.227 15 S C 1.840 176.348 174.600 -0.154 0.000 1.026 15 S CA 3.673 61.767 58.200 -0.177 0.000 0.981 15 S CB -0.648 62.489 63.200 -0.104 0.000 0.818 15 S HN 0.230 8.370 8.310 -0.257 0.016 0.472 16 T N 3.640 118.143 114.554 -0.085 0.000 2.833 16 T HA -0.276 4.046 4.350 -0.047 0.000 0.269 16 T C 2.037 176.513 174.700 -0.375 0.000 1.054 16 T CA 3.467 65.542 62.100 -0.042 0.000 1.135 16 T CB -0.564 68.428 68.868 0.207 0.000 0.869 16 T HN -0.689 7.439 8.240 -0.034 0.092 0.466 17 L N 2.661 123.588 121.223 -0.493 0.000 2.072 17 L HA -0.206 2.806 4.340 -2.214 0.000 0.205 17 L C 1.089 177.690 176.870 -0.449 0.000 1.079 17 L CA 2.744 57.032 54.840 -0.921 0.000 0.752 17 L CB -0.631 41.213 42.059 -0.359 0.000 0.906 17 L HN -0.267 7.719 8.230 -0.229 0.107 0.436 18 S N -0.345 115.181 115.700 -0.290 0.000 2.377 18 S HA -0.490 3.893 4.470 -0.145 0.000 0.224 18 S C 2.047 176.553 174.600 -0.157 0.000 1.042 18 S CA 4.209 62.301 58.200 -0.181 0.000 1.086 18 S CB -0.236 62.872 63.200 -0.153 0.000 0.995 18 S HN 0.641 8.577 8.310 -0.296 0.197 0.428 19 T N 2.189 116.644 114.554 -0.165 0.000 2.737 19 T HA -0.387 3.891 4.350 -0.121 0.000 0.269 19 T C 1.425 176.032 174.700 -0.155 0.000 1.040 19 T CA 5.107 67.115 62.100 -0.153 0.000 1.142 19 T CB -0.137 68.618 68.868 -0.189 0.000 0.861 19 T HN -0.089 8.047 8.240 -0.173 0.000 0.456 20 H N 2.933 121.810 119.070 -0.321 0.000 2.326 20 H HA -0.355 4.078 4.556 -0.204 0.000 0.301 20 H C 1.955 177.140 175.328 -0.238 0.000 1.081 20 H CA 3.830 59.678 56.048 -0.333 0.000 1.334 20 H CB 0.038 29.343 29.762 -0.761 0.000 1.385 20 H HN -0.523 7.508 8.280 -0.247 0.101 0.504 21 L N -1.523 119.640 121.223 -0.100 0.000 2.191 21 L HA -0.360 4.097 4.340 0.195 0.000 0.212 21 L C 1.991 178.826 176.870 -0.058 0.000 1.103 21 L CA 3.047 57.898 54.840 0.018 0.000 0.769 21 L CB -0.356 41.725 42.059 0.037 0.000 0.908 21 L HN 0.694 8.661 8.230 -0.111 0.196 0.438 22 L N -1.994 119.171 121.223 -0.096 0.000 2.217 22 L HA -0.126 4.201 4.340 -0.022 0.000 0.211 22 L C 2.751 179.571 176.870 -0.084 0.000 1.107 22 L CA 2.220 57.031 54.840 -0.048 0.000 0.783 22 L CB -0.490 41.569 42.059 -0.001 0.000 0.919 22 L HN 0.196 8.215 8.230 -0.115 0.142 0.442 23 I N -1.159 119.274 120.570 -0.227 0.000 2.315 23 I HA -0.532 3.555 4.170 -0.139 0.000 0.248 23 I C 2.146 178.073 176.117 -0.316 0.000 1.117 23 I CA 3.294 64.415 61.300 -0.297 0.000 1.404 23 I CB -0.153 37.533 38.000 -0.523 0.000 1.071 23 I HN -0.160 7.690 8.210 -0.319 0.169 0.419 24 H N -1.500 117.483 119.070 -0.146 0.000 2.333 24 H HA -0.072 4.444 4.556 -0.065 0.000 0.302 24 H C 1.740 177.040 175.328 -0.048 0.000 1.075 24 H CA 2.472 58.474 56.048 -0.077 0.000 1.348 24 H CB 0.347 30.081 29.762 -0.047 0.000 1.393 24 H HN -0.639 7.255 8.280 -0.490 0.092 0.509 25 S N -2.356 113.385 115.700 0.069 0.000 2.603 25 S HA -0.150 4.343 4.470 0.039 0.000 0.229 25 S C 0.176 174.776 174.600 -0.000 0.000 0.972 25 S CA 1.081 59.300 58.200 0.031 0.000 0.935 25 S CB 0.120 63.333 63.200 0.021 0.000 0.769 25 S HN -0.264 8.079 8.310 0.056 0.000 0.536 26 D N -0.492 119.897 120.400 -0.019 0.000 2.802 26 D HA -0.345 4.292 4.640 -0.056 -0.030 0.229 26 D C -1.395 174.888 176.300 -0.030 0.000 1.203 26 D CA 1.495 55.471 54.000 -0.039 0.000 0.712 26 D CB -2.549 38.225 40.800 -0.043 0.000 0.973 26 D HN -0.126 8.016 8.370 -0.030 0.210 0.407 27 T N 0.084 114.634 114.554 -0.006 0.000 2.753 27 T HA 0.027 4.365 4.350 -0.019 0.000 0.297 27 T C -0.694 174.025 174.700 0.031 0.000 0.981 27 T CA 0.022 62.123 62.100 0.001 0.000 0.956 27 T CB 0.383 69.256 68.868 0.007 0.000 0.936 27 T HN -0.348 7.896 8.240 0.007 0.000 0.463 28 R N 6.184 126.679 120.500 -0.007 0.000 2.651 28 R HA 0.476 4.975 4.340 0.124 -0.085 0.282 28 R C -1.760 174.530 176.300 -0.016 0.000 1.565 28 R CA -3.376 52.735 56.100 0.018 0.000 1.661 28 R CB -0.699 29.553 30.300 -0.080 0.000 1.189 28 R HN 0.107 8.356 8.270 -0.035 0.000 0.621 29 P HA -0.031 4.292 4.420 -0.162 0.000 0.252 29 P C -1.231 175.837 177.300 -0.387 0.000 1.265 29 P CA 0.396 63.346 63.100 -0.250 0.000 0.775 29 P CB 0.132 31.624 31.700 -0.346 0.000 1.128 30 Y N 1.320 121.668 120.300 0.080 0.000 2.842 30 Y HA 0.352 4.956 4.550 0.089 0.000 0.334 30 Y C -2.272 173.720 175.900 0.154 0.000 1.019 30 Y CA -3.583 54.593 58.100 0.125 0.000 1.258 30 Y CB 0.627 39.198 38.460 0.185 0.000 1.106 30 Y HN -0.343 7.913 8.280 0.139 0.107 0.545 31 P HA 0.405 5.023 4.420 0.061 -0.161 0.286 31 P C -0.874 176.528 177.300 0.169 0.000 1.269 31 P CA -1.248 61.920 63.100 0.113 0.000 0.787 31 P CB 0.176 31.894 31.700 0.030 0.000 0.920 32 C N 5.809 125.220 119.300 0.185 0.000 2.597 32 C HA -0.154 4.524 4.460 0.364 0.000 0.412 32 C C 1.646 176.717 174.990 0.135 0.000 1.348 32 C CA 0.363 59.539 59.018 0.264 0.000 1.769 32 C CB 1.572 29.481 27.740 0.280 0.000 2.641 32 C HN 0.644 8.809 8.230 0.104 0.128 0.612 33 Q N 7.080 126.916 119.800 0.060 0.000 2.389 33 Q HA -0.160 4.078 4.340 -0.171 0.000 0.204 33 Q C -0.386 175.308 176.000 -0.510 0.000 0.944 33 Q CA 2.456 58.088 55.803 -0.285 0.000 0.908 33 Q CB -0.052 28.391 28.738 -0.492 0.000 1.002 33 Q HN 0.513 8.912 8.270 0.215 0.000 0.493 34 Y N -0.806 119.458 120.300 -0.060 0.000 2.763 34 Y HA 0.081 4.553 4.550 -0.130 0.000 0.230 34 Y C 1.396 177.285 175.900 -0.019 0.000 1.030 34 Y CA 0.773 58.762 58.100 -0.186 0.000 1.462 34 Y CB 0.859 38.876 38.460 -0.739 0.000 1.299 34 Y HN -0.235 8.135 8.280 0.205 0.033 0.491 35 C N -2.352 117.154 119.300 0.343 0.000 2.449 35 C HA 0.365 4.956 4.460 0.218 0.000 0.322 35 C C 0.842 175.953 174.990 0.203 0.000 1.309 35 C CA -1.133 58.073 59.018 0.312 0.000 1.657 35 C CB -1.863 26.142 27.740 0.441 0.000 1.718 35 C HN -0.077 8.442 8.230 0.481 0.000 0.596 36 G N 2.109 110.999 108.800 0.151 0.000 2.243 36 G HA2 -0.529 3.648 3.960 0.049 0.000 0.276 36 G HA3 -0.529 3.450 3.960 0.032 0.000 0.276 36 G C -0.415 174.482 174.900 -0.005 0.000 0.997 36 G CA 1.049 46.184 45.100 0.058 0.000 0.693 36 G HN 0.056 8.301 8.290 0.163 0.142 0.529 37 K N -1.372 119.014 120.400 -0.023 0.000 2.274 37 K HA -0.313 3.884 4.320 -0.205 0.000 0.255 37 K C -0.681 175.679 176.600 -0.399 0.000 1.005 37 K CA 1.580 57.711 56.287 -0.260 0.000 0.864 37 K CB 0.606 32.869 32.500 -0.395 0.000 1.013 37 K HN -0.788 7.451 8.250 0.101 0.072 0.519 38 R N -3.407 116.692 120.500 -0.669 0.000 2.575 38 R HA 0.439 4.796 4.340 -0.241 -0.161 0.293 38 R C -0.909 174.907 176.300 -0.807 0.000 0.983 38 R CA -1.018 54.786 56.100 -0.494 0.000 0.887 38 R CB 2.565 32.711 30.300 -0.256 0.000 1.184 38 R HN 0.020 7.850 8.270 -0.734 0.000 0.445 39 F N 0.678 120.626 119.950 -0.003 0.000 2.618 39 F HA 0.348 4.773 4.527 -0.170 0.000 0.332 39 F C -0.428 175.499 175.800 0.211 0.000 1.061 39 F CA -2.246 55.762 58.000 0.012 0.000 0.974 39 F CB 3.756 42.800 39.000 0.074 0.000 1.310 39 F HN 0.687 8.999 8.300 0.218 0.119 0.491 40 H N -3.328 115.928 119.070 0.310 0.000 2.542 40 H HA 0.177 4.918 4.556 0.308 0.000 0.283 40 H C -1.016 174.494 175.328 0.302 0.000 1.059 40 H CA -2.352 53.861 56.048 0.275 0.000 1.162 40 H CB -0.060 29.770 29.762 0.114 0.000 1.539 40 H HN 0.373 9.061 8.280 0.680 0.000 0.543 41 Q N -0.437 119.610 119.800 0.413 0.000 2.295 41 Q HA 0.265 4.563 4.340 -0.069 0.000 0.259 41 Q C -0.464 175.172 176.000 -0.607 0.000 0.966 41 Q CA -1.145 54.591 55.803 -0.111 0.000 0.763 41 Q CB 2.170 30.831 28.738 -0.127 0.000 1.283 41 Q HN -0.546 8.000 8.270 0.567 0.064 0.445 42 K N 5.715 125.275 120.400 -1.399 0.000 1.998 42 K HA -0.556 2.694 4.320 -1.783 0.000 0.228 42 K C 1.126 177.390 176.600 -0.561 0.000 1.053 42 K CA 4.424 59.929 56.287 -1.304 0.000 0.988 42 K CB -0.301 31.729 32.500 -0.783 0.000 0.735 42 K HN 0.635 8.050 8.250 -1.392 0.000 0.448 43 S N -2.503 112.967 115.700 -0.383 0.000 2.407 43 S HA -0.307 3.983 4.470 -0.301 0.000 0.235 43 S C 1.740 176.159 174.600 -0.302 0.000 1.036 43 S CA 3.079 61.104 58.200 -0.292 0.000 1.013 43 S CB -1.317 61.761 63.200 -0.204 0.000 0.820 43 S HN 0.286 8.386 8.310 -0.350 0.000 0.476 44 D N 2.551 122.784 120.400 -0.279 0.000 2.117 44 D HA -0.196 4.309 4.640 -0.226 0.000 0.198 44 D C 2.039 178.038 176.300 -0.501 0.000 0.982 44 D CA 2.691 56.529 54.000 -0.270 0.000 0.828 44 D CB -0.496 40.240 40.800 -0.106 0.000 0.967 44 D HN -0.378 7.713 8.370 -0.277 0.113 0.464 45 M N 1.362 120.639 119.600 -0.539 0.000 2.099 45 M HA -0.377 3.231 4.480 -1.453 0.000 0.262 45 M C 1.422 177.541 176.300 -0.302 0.000 1.067 45 M CA 2.897 57.818 55.300 -0.631 0.000 1.124 45 M CB -0.209 32.293 32.600 -0.164 0.000 1.353 45 M HN 0.049 7.999 8.290 -0.417 0.090 0.410 46 K N 0.072 120.299 120.400 -0.289 0.000 2.113 46 K HA -0.298 3.950 4.320 -0.120 0.000 0.208 46 K C 2.611 178.894 176.600 -0.527 0.000 1.047 46 K CA 3.244 59.335 56.287 -0.326 0.000 0.928 46 K CB -0.485 31.765 32.500 -0.417 0.000 0.716 46 K HN 0.517 8.452 8.250 -0.326 0.120 0.446 47 K N -3.201 116.924 120.400 -0.458 0.000 2.211 47 K HA -0.279 3.747 4.320 -0.490 0.000 0.203 47 K C 1.823 178.333 176.600 -0.150 0.000 1.050 47 K CA 3.100 59.181 56.287 -0.344 0.000 0.945 47 K CB -0.117 32.251 32.500 -0.222 0.000 0.732 47 K HN -0.013 7.791 8.250 -0.403 0.204 0.451 48 H N 0.688 119.589 119.070 -0.282 0.000 2.256 48 H HA -0.166 4.317 4.556 -0.122 0.000 0.301 48 H C 2.312 177.702 175.328 0.104 0.000 1.062 48 H CA 4.290 60.238 56.048 -0.167 0.000 1.283 48 H CB 0.051 29.546 29.762 -0.444 0.000 1.379 48 H HN -0.281 7.677 8.280 -0.244 0.175 0.493 49 T N -0.177 114.592 114.554 0.358 0.000 2.755 49 T HA -0.526 4.285 4.350 0.768 0.000 0.266 49 T C 1.330 176.296 174.700 0.443 0.000 1.041 49 T CA 3.829 66.252 62.100 0.539 0.000 1.147 49 T CB -0.763 68.427 68.868 0.536 0.000 0.847 49 T HN 0.469 8.814 8.240 0.342 0.100 0.478 50 F N -0.023 119.929 119.950 0.004 0.000 2.234 50 F HA 0.161 4.672 4.527 -0.026 0.000 0.296 50 F C 2.681 178.405 175.800 -0.127 0.000 1.089 50 F CA -0.015 57.956 58.000 -0.048 0.000 1.343 50 F CB -0.384 38.589 39.000 -0.045 0.000 1.040 50 F HN -0.469 7.941 8.300 0.407 0.135 0.498 51 I N -3.153 117.404 120.570 -0.021 0.000 2.530 51 I HA -0.430 3.672 4.170 -0.114 0.000 0.257 51 I C 0.750 176.685 176.117 -0.303 0.000 1.179 51 I CA 2.971 64.152 61.300 -0.197 0.000 1.440 51 I CB -0.269 37.546 38.000 -0.309 0.000 1.087 51 I HN 0.048 8.124 8.210 -0.030 0.116 0.440 52 H N -0.036 118.887 119.070 -0.245 0.000 2.716 52 H HA -0.085 4.289 4.556 -0.303 0.000 0.327 52 H C 2.008 177.165 175.328 -0.284 0.000 1.135 52 H CA 2.937 58.774 56.048 -0.351 0.000 1.611 52 H CB 0.067 29.401 29.762 -0.712 0.000 1.596 52 H HN -0.434 7.671 8.280 -0.145 0.087 0.725 53 T N -2.537 111.927 114.554 -0.150 0.000 3.115 53 T HA -0.470 3.784 4.350 -0.160 0.000 0.242 53 T C 1.571 176.174 174.700 -0.161 0.000 1.010 53 T CA 2.085 64.089 62.100 -0.161 0.000 1.175 53 T CB 0.136 68.897 68.868 -0.180 0.000 0.794 53 T HN -0.188 7.908 8.240 -0.240 0.000 0.512 54 G N 0.313 109.024 108.800 -0.149 0.000 2.131 54 G HA2 -0.427 3.450 3.960 -0.116 0.000 0.201 54 G HA3 -0.427 3.456 3.960 -0.128 0.000 0.201 54 G C -1.242 173.562 174.900 -0.159 0.000 1.000 54 G CA -0.571 44.448 45.100 -0.135 0.000 0.680 54 G HN -0.006 8.035 8.290 -0.123 0.176 0.514 55 E N 1.270 121.337 120.200 -0.221 0.000 2.259 55 E HA -0.074 4.119 4.350 -0.261 0.000 0.281 55 E C -0.910 175.670 176.600 -0.033 0.000 1.037 55 E CA -0.154 56.080 56.400 -0.276 0.000 0.854 55 E CB 0.833 29.994 29.700 -0.899 0.000 1.051 55 E HN -0.657 7.564 8.360 -0.232 0.000 0.409 56 K N 5.892 126.261 120.400 -0.052 0.000 2.842 56 K HA 0.388 4.837 4.320 0.077 -0.082 0.176 56 K C -2.123 174.455 176.600 -0.037 0.000 1.080 56 K CA -2.319 53.962 56.287 -0.009 0.000 0.954 56 K CB -0.072 32.370 32.500 -0.098 0.000 1.203 56 K HN 0.365 8.551 8.250 -0.105 0.000 0.611 57 P HA -0.139 4.216 4.420 -0.108 0.000 0.228 57 P C -0.486 176.661 177.300 -0.256 0.000 1.151 57 P CA 0.875 63.873 63.100 -0.171 0.000 0.770 57 P CB 0.306 31.878 31.700 -0.212 0.000 0.786 58 H N -0.072 119.049 119.070 0.086 0.000 2.818 58 H HA 0.203 4.811 4.556 0.087 0.000 0.269 58 H C -1.184 174.215 175.328 0.118 0.000 1.277 58 H CA -1.790 54.327 56.048 0.113 0.000 1.290 58 H CB -0.889 28.972 29.762 0.165 0.000 1.479 58 H HN -0.245 7.965 8.280 0.003 0.072 0.507 59 K N 4.809 125.301 120.400 0.152 0.000 2.248 59 K HA 0.262 4.722 4.320 0.046 -0.113 0.281 59 K C -0.898 175.784 176.600 0.136 0.000 1.054 59 K CA -0.646 55.696 56.287 0.092 0.000 0.903 59 K CB 0.551 33.069 32.500 0.031 0.000 1.077 59 K HN -0.032 8.288 8.250 0.117 0.000 0.474 60 C N 7.367 126.763 119.300 0.159 0.000 2.482 60 C HA 0.051 4.628 4.460 0.195 0.000 0.378 60 C C 0.340 175.405 174.990 0.124 0.000 1.284 60 C CA -0.660 58.475 59.018 0.196 0.000 1.826 60 C CB 0.815 28.741 27.740 0.310 0.000 2.473 60 C HN 0.889 9.089 8.230 0.127 0.106 0.562 61 Q N 6.286 126.138 119.800 0.088 0.000 2.322 61 Q HA 0.014 4.374 4.340 0.034 0.000 0.203 61 Q C -0.328 175.672 176.000 -0.000 0.000 0.923 61 Q CA 0.182 56.008 55.803 0.038 0.000 0.949 61 Q CB -1.190 27.565 28.738 0.028 0.000 1.039 61 Q HN 0.666 8.995 8.270 0.098 0.000 0.496 62 V N 0.127 120.032 119.914 -0.015 0.000 2.403 62 V HA -0.046 3.968 4.120 -0.177 0.000 0.239 62 V C 0.704 176.711 176.094 -0.146 0.000 1.041 62 V CA 2.163 64.339 62.300 -0.208 0.000 1.051 62 V CB 1.194 32.618 31.823 -0.665 0.000 0.704 62 V HN -0.219 7.887 8.190 0.071 0.126 0.472 63 C N -4.262 115.054 119.300 0.027 0.000 2.849 63 C HA 0.515 5.004 4.460 0.048 0.000 0.271 63 C C 0.663 175.725 174.990 0.120 0.000 1.519 63 C CA -2.545 56.545 59.018 0.120 0.000 1.783 63 C CB 0.204 28.123 27.740 0.298 0.000 2.869 63 C HN -0.029 8.305 8.230 0.173 0.000 0.527 64 G N 1.519 110.365 108.800 0.077 0.000 2.283 64 G HA2 -0.465 3.506 3.960 0.019 0.000 0.280 64 G HA3 -0.465 3.507 3.960 0.020 0.000 0.280 64 G C -1.001 173.902 174.900 0.006 0.000 1.029 64 G CA 0.882 46.001 45.100 0.033 0.000 0.840 64 G HN 0.201 8.467 8.290 0.065 0.063 0.505 65 K N -0.220 120.194 120.400 0.023 0.000 2.156 65 K HA 0.225 4.434 4.320 -0.185 0.000 0.250 65 K C -2.081 174.297 176.600 -0.370 0.000 0.955 65 K CA -0.931 55.258 56.287 -0.164 0.000 0.855 65 K CB 2.669 35.131 32.500 -0.062 0.000 1.101 65 K HN -0.717 7.583 8.250 0.117 0.020 0.434 66 A N 1.451 123.844 122.820 -0.711 0.000 2.413 66 A HA 0.828 5.173 4.320 -0.276 -0.191 0.307 66 A C -1.420 175.487 177.584 -1.128 0.000 1.087 66 A CA -1.523 50.151 52.037 -0.606 0.000 0.750 66 A CB 2.971 21.802 19.000 -0.283 0.000 1.296 66 A HN 0.160 7.889 8.150 -0.701 0.000 0.423 67 F N -0.778 119.176 119.950 0.008 0.000 2.588 67 F HA 0.285 4.818 4.527 0.009 0.000 0.314 67 F C 0.458 176.343 175.800 0.142 0.000 1.069 67 F CA -0.977 57.049 58.000 0.044 0.000 0.931 67 F CB 3.929 42.936 39.000 0.013 0.000 1.260 67 F HN 0.798 9.054 8.300 0.142 0.129 0.465 68 S N 0.763 116.637 115.700 0.290 0.000 2.377 68 S HA -0.121 4.495 4.470 0.244 0.000 0.223 68 S C -0.307 174.496 174.600 0.339 0.000 1.030 68 S CA 2.377 60.728 58.200 0.253 0.000 0.970 68 S CB 0.639 63.930 63.200 0.152 0.000 0.830 68 S HN 0.389 8.859 8.310 0.267 0.000 0.473 69 Q N -1.121 118.837 119.800 0.263 0.000 2.245 69 Q HA 0.211 4.639 4.340 0.147 0.000 0.256 69 Q C 0.705 176.629 176.000 -0.127 0.000 0.942 69 Q CA -1.064 54.807 55.803 0.115 0.000 0.896 69 Q CB 1.615 30.370 28.738 0.029 0.000 1.272 69 Q HN -0.483 7.933 8.270 0.244 0.000 0.442 70 S N 2.790 118.211 115.700 -0.465 0.000 2.357 70 S HA -0.309 3.476 4.470 -1.142 0.000 0.221 70 S C 1.462 175.864 174.600 -0.329 0.000 1.031 70 S CA 3.087 60.831 58.200 -0.760 0.000 0.982 70 S CB -0.272 62.565 63.200 -0.605 0.000 0.853 70 S HN 0.548 8.714 8.310 -0.240 0.000 0.458 71 S N 2.351 117.932 115.700 -0.199 0.000 2.380 71 S HA -0.411 3.985 4.470 -0.124 0.000 0.229 71 S C 1.684 176.192 174.600 -0.154 0.000 1.043 71 S CA 4.129 62.249 58.200 -0.134 0.000 1.038 71 S CB -0.901 62.251 63.200 -0.080 0.000 0.872 71 S HN 0.377 8.583 8.310 -0.172 0.000 0.456 72 N N 0.502 119.108 118.700 -0.158 0.000 2.244 72 N HA -0.175 4.458 4.740 -0.179 0.000 0.183 72 N C 1.972 177.212 175.510 -0.450 0.000 1.016 72 N CA 2.446 55.365 53.050 -0.218 0.000 0.866 72 N CB -0.547 37.882 38.487 -0.097 0.000 0.980 72 N HN 0.025 8.247 8.380 -0.124 0.083 0.430 73 L N 1.091 122.071 121.223 -0.405 0.000 1.988 73 L HA -0.230 3.628 4.340 -0.804 0.000 0.207 73 L C 1.432 178.167 176.870 -0.224 0.000 1.071 73 L CA 3.083 57.673 54.840 -0.416 0.000 0.744 73 L CB 0.011 41.958 42.059 -0.186 0.000 0.893 73 L HN -0.569 7.339 8.230 -0.299 0.143 0.433 74 I N -0.635 119.829 120.570 -0.176 0.000 2.091 74 I HA -0.740 3.388 4.170 -0.069 0.000 0.240 74 I C 2.123 178.175 176.117 -0.108 0.000 1.046 74 I CA 4.734 65.970 61.300 -0.108 0.000 1.306 74 I CB -0.642 37.296 38.000 -0.103 0.000 1.018 74 I HN 0.879 8.836 8.210 -0.212 0.126 0.404 75 T N 0.370 114.843 114.554 -0.135 0.000 2.720 75 T HA -0.408 3.877 4.350 -0.108 0.000 0.268 75 T C 1.744 176.338 174.700 -0.176 0.000 1.037 75 T CA 5.123 67.143 62.100 -0.133 0.000 1.144 75 T CB -0.434 68.359 68.868 -0.125 0.000 0.864 75 T HN 0.217 8.368 8.240 -0.149 0.000 0.444 76 H N 2.109 120.972 119.070 -0.345 0.000 2.352 76 H HA -0.295 4.048 4.556 -0.356 0.000 0.299 76 H C 2.042 177.189 175.328 -0.302 0.000 1.097 76 H CA 3.883 59.687 56.048 -0.407 0.000 1.311 76 H CB 0.267 29.562 29.762 -0.778 0.000 1.377 76 H HN -0.132 7.834 8.280 -0.223 0.181 0.504 77 S N -0.626 115.061 115.700 -0.023 0.000 2.383 77 S HA -0.244 4.377 4.470 0.252 0.000 0.227 77 S C 2.122 176.698 174.600 -0.039 0.000 1.026 77 S CA 2.447 60.691 58.200 0.073 0.000 0.981 77 S CB -0.346 62.917 63.200 0.105 0.000 0.818 77 S HN 0.587 8.693 8.310 -0.010 0.198 0.472 78 R N 0.861 121.309 120.500 -0.086 0.000 2.117 78 R HA -0.382 3.933 4.340 -0.042 0.000 0.243 78 R C 2.432 178.662 176.300 -0.117 0.000 1.143 78 R CA 3.870 59.922 56.100 -0.080 0.000 0.968 78 R CB -0.306 29.944 30.300 -0.083 0.000 0.863 78 R HN 0.457 8.460 8.270 -0.094 0.210 0.444 79 K N -1.897 118.367 120.400 -0.227 0.000 2.057 79 K HA -0.323 3.895 4.320 -0.169 0.000 0.207 79 K C 2.179 178.651 176.600 -0.214 0.000 1.049 79 K CA 3.042 59.171 56.287 -0.263 0.000 0.931 79 K CB -0.258 31.998 32.500 -0.407 0.000 0.714 79 K HN -0.367 7.610 8.250 -0.284 0.103 0.440 80 H N -2.315 116.678 119.070 -0.128 0.000 2.353 80 H HA -0.157 4.360 4.556 -0.065 0.000 0.300 80 H C 2.703 178.008 175.328 -0.040 0.000 1.090 80 H CA 2.553 58.561 56.048 -0.067 0.000 1.327 80 H CB 0.043 29.787 29.762 -0.029 0.000 1.383 80 H HN -0.712 7.212 8.280 -0.461 0.080 0.508 81 T N 0.738 115.344 114.554 0.088 0.000 2.607 81 T HA -0.343 4.040 4.350 0.054 0.000 0.267 81 T C 0.890 175.602 174.700 0.020 0.000 1.049 81 T CA 3.442 65.568 62.100 0.043 0.000 1.162 81 T CB 0.705 69.584 68.868 0.018 0.000 0.863 81 T HN 0.241 8.409 8.240 0.072 0.116 0.424 82 G N 0.000 108.798 108.800 -0.004 0.000 5.446 82 G HA2 0.000 nan 3.960 nan 0.000 0.244 82 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 82 G CA 0.000 45.094 45.100 -0.011 0.000 0.502 82 G HN 0.000 8.278 8.290 -0.020 0.000 0.925