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 2ect_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTEE HVGSGLECPV CKEDYALGES VRQLPCNHLF HDSCIVPWLE DATA SEQUENCE QHDSCPVCRK SLTGQNTATN PPGLTGVG 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 3.959 3.960 -0.001 0.000 0.000 1 G C 0.000 174.899 174.900 -0.001 0.000 0.000 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.000 2 S N 2.230 117.930 115.700 -0.001 0.000 2.448 2 S HA 0.139 4.609 4.470 -0.002 0.000 0.279 2 S C -0.443 174.156 174.600 -0.002 0.000 1.195 2 S CA -0.160 58.039 58.200 -0.002 0.000 1.051 2 S CB 0.378 63.577 63.200 -0.002 0.000 0.948 2 S HN -0.085 8.225 8.310 -0.002 0.000 0.493 3 S N 6.061 121.760 115.700 -0.002 0.000 2.659 3 S HA 0.273 4.742 4.470 -0.002 0.000 0.312 3 S C -1.095 173.504 174.600 -0.002 0.000 1.114 3 S CA 0.246 58.445 58.200 -0.002 0.000 1.063 3 S CB 0.941 64.140 63.200 -0.002 0.000 0.996 3 S HN 0.447 8.756 8.310 -0.002 0.000 0.478 4 G N 4.282 113.081 108.800 -0.002 0.000 2.384 4 G HA2 -0.077 3.882 3.960 -0.002 0.000 0.300 4 G HA3 -0.077 3.882 3.960 -0.002 0.000 0.300 4 G C -2.334 172.565 174.900 -0.002 0.000 1.582 4 G CA 0.196 45.294 45.100 -0.002 0.000 0.875 4 G HN 0.127 8.415 8.290 -0.002 0.000 0.628 5 S N -0.035 115.663 115.700 -0.003 0.000 2.611 5 S HA 0.515 4.983 4.470 -0.002 0.000 0.268 5 S C -0.804 173.794 174.600 -0.003 0.000 1.156 5 S CA -0.705 57.493 58.200 -0.002 0.000 0.817 5 S CB 2.332 65.530 63.200 -0.002 0.000 1.122 5 S HN 0.347 8.656 8.310 -0.003 0.000 0.466 6 S N -0.025 115.674 115.700 -0.003 0.000 3.056 6 S HA 0.304 4.772 4.470 -0.005 0.000 0.255 6 S C 0.279 174.877 174.600 -0.004 0.000 1.079 6 S CA 0.386 58.583 58.200 -0.004 0.000 0.810 6 S CB 1.783 64.981 63.200 -0.004 0.000 0.810 6 S HN 0.862 9.171 8.310 -0.002 0.000 0.477 7 G N 1.862 110.660 108.800 -0.002 0.000 2.409 7 G HA2 -0.136 3.823 3.960 -0.000 0.000 0.421 7 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.421 7 G C -1.859 173.042 174.900 0.002 0.000 1.259 7 G CA -0.686 44.413 45.100 -0.001 0.000 1.011 7 G HN -0.308 7.981 8.290 -0.001 0.000 0.497 8 T N -2.526 112.030 114.554 0.003 0.000 3.226 8 T HA 0.126 4.482 4.350 0.010 0.000 0.378 8 T C -0.681 174.025 174.700 0.010 0.000 1.380 8 T CA -0.764 61.341 62.100 0.008 0.000 1.396 8 T CB 1.239 70.112 68.868 0.008 0.000 1.044 8 T HN 0.010 8.251 8.240 0.002 0.000 0.586 9 E N 3.865 124.070 120.200 0.009 0.000 2.409 9 E HA -0.156 4.198 4.350 0.006 0.000 0.257 9 E C 1.257 177.874 176.600 0.029 0.000 1.150 9 E CA -0.372 56.034 56.400 0.010 0.000 0.942 9 E CB 1.133 30.829 29.700 -0.006 0.000 0.979 9 E HN 0.179 8.543 8.360 0.006 0.000 0.447 10 E N -0.188 120.031 120.200 0.032 0.000 2.055 10 E HA -0.289 4.083 4.350 0.036 0.000 0.209 10 E C 0.563 177.228 176.600 0.109 0.000 1.036 10 E CA 2.261 58.692 56.400 0.051 0.000 0.849 10 E CB 0.001 29.727 29.700 0.044 0.000 0.767 10 E HN 0.366 8.737 8.360 0.020 0.000 0.461 11 H N -0.921 118.142 119.070 -0.012 0.000 2.423 11 H HA 0.221 4.781 4.556 0.006 0.000 0.237 11 H C -1.233 174.097 175.328 0.003 0.000 1.391 11 H CA -0.938 55.103 56.048 -0.010 0.000 1.453 11 H CB -0.016 29.718 29.762 -0.048 0.000 1.484 11 H HN -0.132 8.212 8.280 0.107 0.000 0.505 12 V N 4.218 124.179 119.914 0.078 0.000 3.307 12 V HA 0.207 4.242 4.120 -0.142 0.000 0.244 12 V C -0.655 175.474 176.094 0.058 0.000 1.196 12 V CA -0.424 61.865 62.300 -0.019 0.000 1.132 12 V CB 1.573 33.391 31.823 -0.009 0.000 0.875 12 V HN -0.093 8.178 8.190 0.134 0.000 0.468 13 G N -0.335 108.548 108.800 0.138 0.000 2.325 13 G HA2 -0.188 3.889 3.960 0.196 0.000 0.214 13 G HA3 -0.188 3.829 3.960 0.096 0.000 0.214 13 G C -0.989 173.954 174.900 0.071 0.000 1.087 13 G CA -0.237 44.941 45.100 0.129 0.000 0.811 13 G HN -0.074 8.310 8.290 0.157 0.000 0.486 14 S N 0.834 116.574 115.700 0.068 0.000 2.520 14 S HA 0.144 4.625 4.470 0.018 0.000 0.324 14 S C 0.718 175.324 174.600 0.010 0.000 1.069 14 S CA -0.815 57.403 58.200 0.030 0.000 1.121 14 S CB 0.237 63.452 63.200 0.026 0.000 0.971 14 S HN -0.357 8.013 8.310 0.099 0.000 0.463 15 G N 4.357 113.147 108.800 -0.016 0.000 2.467 15 G HA2 -0.247 3.673 3.960 -0.066 0.000 0.302 15 G HA3 -0.247 3.688 3.960 -0.040 0.000 0.302 15 G C -0.037 174.823 174.900 -0.068 0.000 0.930 15 G CA 1.040 46.111 45.100 -0.048 0.000 1.008 15 G HN 0.232 8.513 8.290 -0.014 0.000 0.512 16 L N -6.519 114.666 121.223 -0.064 0.000 2.693 16 L HA 0.164 4.464 4.340 -0.067 0.000 0.235 16 L C -0.512 176.145 176.870 -0.353 0.000 1.127 16 L CA -1.312 53.492 54.840 -0.061 0.000 0.914 16 L CB 0.377 42.517 42.059 0.135 0.000 1.193 16 L HN -0.588 7.604 8.230 -0.039 0.015 0.502 17 E N -1.693 118.244 120.200 -0.438 0.000 2.696 17 E HA -0.373 3.386 4.350 -0.985 0.000 0.270 17 E C -0.682 175.417 176.600 -0.835 0.000 0.958 17 E CA -0.043 55.940 56.400 -0.696 0.000 0.964 17 E CB -0.001 29.487 29.700 -0.352 0.000 0.948 17 E HN -0.740 7.411 8.360 -0.256 0.055 0.472 18 C N 6.028 124.636 119.300 -1.154 0.000 2.590 18 C HA -0.022 3.985 4.460 -0.754 0.000 0.411 18 C C 0.464 175.205 174.990 -0.414 0.000 1.420 18 C CA -2.090 56.443 59.018 -0.808 0.000 1.643 18 C CB -0.269 26.887 27.740 -0.973 0.000 2.528 18 C HN 0.493 7.882 8.230 -1.400 0.000 0.606 19 P HA -0.140 4.149 4.420 -0.218 0.000 0.219 19 P C -0.705 176.515 177.300 -0.133 0.000 1.150 19 P CA 1.840 64.808 63.100 -0.220 0.000 0.814 19 P CB -0.055 31.517 31.700 -0.213 0.000 0.787 20 V N -1.287 118.583 119.914 -0.072 0.000 2.282 20 V HA -0.400 3.600 4.120 -0.201 0.000 0.249 20 V C 1.720 177.780 176.094 -0.057 0.000 1.057 20 V CA 3.481 65.726 62.300 -0.092 0.000 1.032 20 V CB -0.552 31.258 31.823 -0.021 0.000 0.645 20 V HN -0.040 8.123 8.190 -0.008 0.022 0.447 21 C N -8.238 111.053 119.300 -0.015 0.000 3.019 21 C HA 0.313 4.769 4.460 -0.007 0.000 0.295 21 C C -0.422 174.546 174.990 -0.037 0.000 1.256 21 C CA -1.013 58.006 59.018 0.001 0.000 1.706 21 C CB 2.395 30.173 27.740 0.064 0.000 2.153 21 C HN -0.610 7.616 8.230 -0.007 0.000 0.618 22 K N -0.577 119.771 120.400 -0.088 0.000 3.125 22 K HA -0.365 3.962 4.320 -0.172 -0.110 0.268 22 K C -1.137 175.406 176.600 -0.094 0.000 1.078 22 K CA 1.363 57.580 56.287 -0.117 0.000 0.775 22 K CB -3.412 29.033 32.500 -0.092 0.000 1.253 22 K HN 0.426 8.441 8.250 -0.111 0.167 0.486 23 E N -2.257 117.897 120.200 -0.077 0.000 2.118 23 E HA -0.001 4.324 4.350 -0.043 0.000 0.203 23 E C -1.043 175.506 176.600 -0.084 0.000 0.958 23 E CA 0.439 56.815 56.400 -0.040 0.000 0.957 23 E CB 1.362 31.079 29.700 0.029 0.000 1.205 23 E HN -0.223 8.093 8.360 -0.074 0.000 0.494 24 D N -6.296 114.063 120.400 -0.069 0.000 2.913 24 D HA -0.000 4.438 4.640 -0.336 0.000 0.293 24 D C -2.173 174.127 176.300 -0.000 0.000 1.238 24 D CA -0.383 53.529 54.000 -0.146 0.000 0.738 24 D CB 0.938 41.716 40.800 -0.037 0.000 1.254 24 D HN -0.146 8.271 8.370 0.079 0.000 0.429 25 Y N -0.752 119.627 120.300 0.132 0.000 2.612 25 Y HA 0.444 5.355 4.550 0.414 -0.112 0.334 25 Y C 0.050 176.045 175.900 0.160 0.000 1.227 25 Y CA -1.340 56.877 58.100 0.195 0.000 1.356 25 Y CB 2.489 40.992 38.460 0.071 0.000 1.534 25 Y HN 0.169 8.458 8.280 0.015 0.000 0.576 26 A N -2.465 120.574 122.820 0.364 0.000 2.547 26 A HA 0.168 4.598 4.320 0.182 0.000 0.298 26 A C -0.420 177.264 177.584 0.168 0.000 1.062 26 A CA -0.461 51.700 52.037 0.207 0.000 0.748 26 A CB 1.207 20.290 19.000 0.138 0.000 1.288 26 A HN -0.112 8.282 8.150 0.407 0.000 0.396 27 L N 1.821 123.115 121.223 0.118 0.000 2.054 27 L HA -0.411 3.976 4.340 0.078 0.000 0.220 27 L C 1.186 178.098 176.870 0.070 0.000 1.081 27 L CA 2.585 57.469 54.840 0.074 0.000 0.780 27 L CB -0.353 41.723 42.059 0.029 0.000 0.893 27 L HN 0.294 8.586 8.230 0.104 0.000 0.438 28 G N -5.649 103.188 108.800 0.062 0.000 2.494 28 G HA2 -0.068 3.916 3.960 0.040 0.000 0.216 28 G HA3 -0.068 3.915 3.960 0.039 0.000 0.216 28 G C -0.514 174.421 174.900 0.057 0.000 1.140 28 G CA -0.331 44.798 45.100 0.048 0.000 0.801 28 G HN -0.157 8.166 8.290 0.062 0.004 0.536 29 E N 1.270 121.519 120.200 0.082 0.000 2.328 29 E HA -0.161 4.224 4.350 0.059 0.000 0.265 29 E C -0.663 175.993 176.600 0.093 0.000 1.057 29 E CA 0.022 56.478 56.400 0.093 0.000 0.916 29 E CB 0.203 29.995 29.700 0.154 0.000 0.993 29 E HN -0.294 7.966 8.360 0.097 0.159 0.446 30 S N 4.918 120.661 115.700 0.072 0.000 2.457 30 S HA -0.096 4.396 4.470 0.037 0.000 0.294 30 S C -0.616 174.020 174.600 0.061 0.000 1.201 30 S CA 0.519 58.751 58.200 0.054 0.000 1.112 30 S CB -0.341 62.889 63.200 0.050 0.000 1.018 30 S HN 0.305 8.651 8.310 0.060 0.000 0.511 31 V N 2.240 122.134 119.914 -0.033 0.000 2.612 31 V HA 0.414 4.518 4.120 -0.027 0.000 0.301 31 V C -1.094 174.942 176.094 -0.097 0.000 1.046 31 V CA -2.527 59.681 62.300 -0.153 0.000 0.946 31 V CB 1.417 32.869 31.823 -0.618 0.000 1.003 31 V HN -0.257 7.905 8.190 -0.047 0.000 0.459 32 R N 3.675 124.155 120.500 -0.034 0.000 2.534 32 R HA 0.392 4.736 4.340 0.006 0.000 0.301 32 R C -1.587 174.756 176.300 0.071 0.000 0.961 32 R CA -1.312 54.809 56.100 0.035 0.000 0.871 32 R CB 3.825 34.184 30.300 0.098 0.000 1.170 32 R HN 0.804 8.959 8.270 -0.005 0.111 0.446 33 Q N 4.785 124.614 119.800 0.049 0.000 2.245 33 Q HA 0.080 4.595 4.340 0.105 -0.111 0.256 33 Q C -1.259 174.818 176.000 0.129 0.000 0.942 33 Q CA -0.838 55.011 55.803 0.077 0.000 0.896 33 Q CB 2.075 30.819 28.738 0.010 0.000 1.272 33 Q HN 0.351 8.637 8.270 0.026 0.000 0.442 34 L N 4.586 125.929 121.223 0.200 0.000 2.387 34 L HA 0.588 5.000 4.340 0.119 0.000 0.266 34 L C -0.580 176.348 176.870 0.096 0.000 1.059 34 L CA -3.327 51.613 54.840 0.167 0.000 0.801 34 L CB 1.024 43.238 42.059 0.258 0.000 1.223 34 L HN 0.718 8.982 8.230 0.256 0.119 0.456 35 P HA -0.017 4.418 4.420 0.025 0.000 0.244 35 P C -1.040 176.272 177.300 0.020 0.000 1.211 35 P CA 1.582 64.704 63.100 0.036 0.000 0.760 35 P CB -0.706 31.015 31.700 0.034 0.000 0.961 36 C N -7.396 111.919 119.300 0.026 0.000 3.000 36 C HA 0.361 4.797 4.460 -0.040 0.000 0.286 36 C C -0.549 174.300 174.990 -0.235 0.000 1.343 36 C CA -1.915 57.077 59.018 -0.043 0.000 1.742 36 C CB -0.542 27.237 27.740 0.065 0.000 2.200 36 C HN -0.141 8.007 8.230 0.075 0.127 0.621 37 N N -2.226 116.388 118.700 -0.145 0.000 2.815 37 N HA -0.390 4.297 4.740 -0.088 0.000 0.249 37 N C -2.162 173.201 175.510 -0.245 0.000 1.114 37 N CA 1.058 53.995 53.050 -0.189 0.000 0.717 37 N CB -2.657 35.695 38.487 -0.224 0.000 1.074 37 N HN -0.166 8.120 8.380 -0.045 0.067 0.555 38 H N -2.449 116.677 119.070 0.092 0.000 2.609 38 H HA 0.268 4.764 4.556 -0.099 0.000 0.344 38 H C -1.322 174.035 175.328 0.047 0.000 1.040 38 H CA -1.657 54.425 56.048 0.057 0.000 1.216 38 H CB 2.806 32.747 29.762 0.299 0.000 1.529 38 H HN -0.672 7.657 8.280 0.114 0.019 0.519 39 L N 2.713 123.804 121.223 -0.219 0.000 2.375 39 L HA 0.635 5.207 4.340 0.086 -0.180 0.268 39 L C -0.684 175.794 176.870 -0.654 0.000 1.058 39 L CA -0.612 54.107 54.840 -0.201 0.000 0.803 39 L CB 2.067 43.987 42.059 -0.232 0.000 1.212 39 L HN 0.399 8.478 8.230 -0.252 0.000 0.451 40 F N -4.067 115.902 119.950 0.032 0.000 2.665 40 F HA 0.284 4.831 4.527 0.034 0.000 0.308 40 F C -0.670 175.175 175.800 0.075 0.000 1.112 40 F CA -0.961 57.060 58.000 0.037 0.000 0.972 40 F CB 4.096 43.085 39.000 -0.018 0.000 1.295 40 F HN 0.965 9.258 8.300 0.162 0.105 0.440 41 H N 3.913 123.197 119.070 0.358 0.000 3.094 41 H HA -0.221 4.471 4.556 0.226 0.000 0.320 41 H C 1.137 176.562 175.328 0.162 0.000 1.000 41 H CA 1.629 57.820 56.048 0.238 0.000 1.413 41 H CB 0.744 30.619 29.762 0.188 0.000 1.405 41 H HN 0.530 8.883 8.280 0.122 0.000 0.586 42 D N 6.332 126.879 120.400 0.244 0.000 2.389 42 D HA -0.280 4.446 4.640 0.144 0.000 0.221 42 D C 0.091 176.475 176.300 0.140 0.000 0.974 42 D CA 2.897 56.989 54.000 0.152 0.000 0.923 42 D CB -0.002 40.858 40.800 0.100 0.000 0.892 42 D HN 0.506 8.929 8.370 0.243 0.093 0.518 43 S N -3.869 111.928 115.700 0.162 0.000 2.523 43 S HA 0.036 4.566 4.470 0.101 0.000 0.217 43 S C 0.351 175.040 174.600 0.147 0.000 0.996 43 S CA 0.581 58.852 58.200 0.119 0.000 0.921 43 S CB 0.678 63.918 63.200 0.066 0.000 0.829 43 S HN 0.065 8.417 8.310 0.218 0.089 0.495 44 C N 0.289 119.712 119.300 0.207 0.000 2.535 44 C HA 0.132 4.694 4.460 0.170 0.000 0.310 44 C C 1.064 176.167 174.990 0.188 0.000 1.344 44 C CA 1.064 60.200 59.018 0.196 0.000 1.831 44 C CB 1.294 29.174 27.740 0.232 0.000 2.284 44 C HN 0.134 8.366 8.230 0.258 0.153 0.523 45 I N -0.658 120.024 120.570 0.186 0.000 2.429 45 I HA -0.248 3.992 4.170 0.116 0.000 0.247 45 I C 1.036 177.270 176.117 0.195 0.000 1.099 45 I CA 0.674 62.062 61.300 0.147 0.000 1.422 45 I CB 1.102 39.152 38.000 0.083 0.000 1.112 45 I HN 0.064 8.403 8.210 0.215 0.000 0.430 46 V N 1.361 121.366 119.914 0.152 0.000 2.233 46 V HA -0.375 3.805 4.120 0.099 0.000 0.252 46 V C -1.107 175.062 176.094 0.125 0.000 1.063 46 V CA 6.901 69.272 62.300 0.118 0.000 1.032 46 V CB -2.749 29.131 31.823 0.095 0.000 0.645 46 V HN -0.245 8.035 8.190 0.150 0.000 0.446 47 P HA -0.085 4.384 4.420 0.082 0.000 0.230 47 P C -0.239 177.176 177.300 0.192 0.000 1.158 47 P CA 1.586 64.767 63.100 0.135 0.000 0.769 47 P CB -0.396 31.387 31.700 0.138 0.000 0.807 48 W N -1.058 120.275 121.300 0.055 0.000 2.560 48 W HA -0.124 4.649 4.660 0.189 0.000 0.303 48 W C 1.100 177.687 176.519 0.113 0.000 1.151 48 W CA 3.040 60.449 57.345 0.107 0.000 1.426 48 W CB 1.615 31.087 29.460 0.020 0.000 1.135 48 W HN -0.227 7.948 8.180 0.348 0.215 0.522 49 L N -3.521 117.812 121.223 0.183 0.000 2.127 49 L HA -0.390 4.030 4.340 0.007 -0.075 0.211 49 L C 2.084 178.923 176.870 -0.052 0.000 1.089 49 L CA 2.892 57.758 54.840 0.044 0.000 0.757 49 L CB -0.529 41.579 42.059 0.083 0.000 0.899 49 L HN 0.305 8.618 8.230 0.311 0.103 0.434 50 E N -4.433 115.747 120.200 -0.034 0.000 2.516 50 E HA -0.202 4.114 4.350 -0.057 0.000 0.199 50 E C 0.434 176.944 176.600 -0.150 0.000 1.069 50 E CA 1.582 57.943 56.400 -0.065 0.000 0.876 50 E CB -0.060 29.625 29.700 -0.025 0.000 0.843 50 E HN -0.583 7.766 8.360 0.024 0.025 0.530 51 Q N -3.468 116.171 119.800 -0.269 0.000 2.459 51 Q HA 0.029 4.152 4.340 -0.362 0.000 0.260 51 Q C 1.116 176.683 176.000 -0.721 0.000 0.828 51 Q CA 1.528 57.035 55.803 -0.494 0.000 0.987 51 Q CB 3.013 31.385 28.738 -0.610 0.000 1.216 51 Q HN 0.224 8.116 8.270 -0.250 0.229 0.558 52 H N -3.189 115.562 119.070 -0.531 0.000 2.788 52 H HA 0.210 4.553 4.556 -0.356 0.000 0.262 52 H C -0.603 174.565 175.328 -0.267 0.000 0.968 52 H CA 1.983 57.742 56.048 -0.483 0.000 1.218 52 H CB 2.352 31.621 29.762 -0.821 0.000 1.443 52 H HN 0.057 7.912 8.280 -0.528 0.108 0.478 53 D N -1.252 119.082 120.400 -0.110 0.000 2.723 53 D HA -0.413 4.227 4.640 -0.012 -0.007 0.236 53 D C -2.155 174.160 176.300 0.025 0.000 1.138 53 D CA 1.420 55.402 54.000 -0.029 0.000 0.676 53 D CB -1.244 39.532 40.800 -0.040 0.000 1.069 53 D HN -0.396 7.759 8.370 -0.176 0.109 0.430 54 S N -5.436 110.314 115.700 0.083 0.000 2.727 54 S HA 0.196 4.714 4.470 0.080 0.000 0.278 54 S C -1.360 173.360 174.600 0.200 0.000 1.186 54 S CA -1.360 56.913 58.200 0.122 0.000 0.836 54 S CB 3.634 66.901 63.200 0.111 0.000 1.186 54 S HN -0.413 7.941 8.310 0.088 0.008 0.499 55 C N 2.704 122.067 119.300 0.104 0.000 2.482 55 C HA 0.379 4.675 4.460 -0.273 0.000 0.378 55 C C 0.302 175.276 174.990 -0.026 0.000 1.284 55 C CA -3.260 55.729 59.018 -0.049 0.000 1.826 55 C CB -0.136 27.628 27.740 0.040 0.000 2.473 55 C HN 0.454 8.743 8.230 0.098 0.000 0.562 56 P HA -0.048 4.257 4.420 -0.193 0.000 0.239 56 P C -1.191 175.947 177.300 -0.270 0.000 1.184 56 P CA 1.264 64.039 63.100 -0.543 0.000 0.760 56 P CB -0.205 30.587 31.700 -1.513 0.000 0.884 57 V N -3.036 116.798 119.914 -0.132 0.000 2.870 57 V HA 0.053 4.100 4.120 -0.123 0.000 0.232 57 V C 0.856 176.917 176.094 -0.054 0.000 1.161 57 V CA 1.539 63.772 62.300 -0.113 0.000 1.204 57 V CB 1.057 32.743 31.823 -0.228 0.000 1.003 57 V HN -0.509 7.494 8.190 -0.116 0.117 0.499 58 C N -5.199 114.108 119.300 0.012 0.000 3.065 58 C HA 0.446 4.938 4.460 0.053 0.000 0.285 58 C C -0.230 174.809 174.990 0.082 0.000 1.257 58 C CA -1.098 57.968 59.018 0.080 0.000 1.691 58 C CB 2.530 30.383 27.740 0.189 0.000 2.089 58 C HN -0.537 7.711 8.230 0.029 0.000 0.630 59 R N -2.368 118.180 120.500 0.081 0.000 3.333 59 R HA -0.453 4.088 4.340 0.107 -0.136 0.256 59 R C -1.343 175.007 176.300 0.083 0.000 1.010 59 R CA 0.387 56.542 56.100 0.090 0.000 0.680 59 R CB -3.345 27.006 30.300 0.084 0.000 1.102 59 R HN -0.023 8.197 8.270 0.064 0.088 0.440 60 K N -0.248 120.209 120.400 0.095 0.000 2.336 60 K HA -0.063 4.299 4.320 0.069 0.000 0.290 60 K C 0.339 176.976 176.600 0.062 0.000 1.067 60 K CA -0.821 55.514 56.287 0.080 0.000 0.962 60 K CB -0.462 32.094 32.500 0.093 0.000 1.008 60 K HN -0.406 7.913 8.250 0.116 0.000 0.467 61 S N 4.525 120.254 115.700 0.049 0.000 3.225 61 S HA -0.262 4.231 4.470 0.038 0.000 0.378 61 S C 0.893 175.514 174.600 0.035 0.000 1.190 61 S CA 0.830 59.052 58.200 0.037 0.000 1.104 61 S CB 0.039 63.256 63.200 0.028 0.000 0.795 61 S HN 0.401 8.739 8.310 0.047 0.000 0.517 62 L N 6.857 128.101 121.223 0.034 0.000 2.888 62 L HA 0.126 4.485 4.340 0.033 0.000 0.237 62 L C -0.963 175.920 176.870 0.021 0.000 1.288 62 L CA -0.713 54.145 54.840 0.031 0.000 1.110 62 L CB -1.009 41.071 42.059 0.034 0.000 1.441 62 L HN 0.530 8.781 8.230 0.035 0.000 0.474 63 T N -1.011 113.553 114.554 0.018 0.000 3.012 63 T HA 0.180 4.537 4.350 0.012 0.000 0.330 63 T C -1.308 173.399 174.700 0.011 0.000 1.321 63 T CA -0.294 61.814 62.100 0.012 0.000 1.067 63 T CB 2.312 71.185 68.868 0.008 0.000 1.235 63 T HN -0.932 7.208 8.240 0.020 0.112 0.479 64 G N 3.434 112.239 108.800 0.009 0.000 2.775 64 G HA2 0.147 4.112 3.960 0.009 0.000 0.198 64 G HA3 0.147 4.112 3.960 0.008 0.000 0.198 64 G C -0.079 174.824 174.900 0.006 0.000 1.121 64 G CA 0.268 45.373 45.100 0.008 0.000 0.686 64 G HN 0.209 8.504 8.290 0.008 0.000 0.782 65 Q N 0.289 120.092 119.800 0.005 0.000 2.631 65 Q HA -0.082 4.260 4.340 0.003 0.000 0.210 65 Q C -0.263 175.738 176.000 0.002 0.000 1.094 65 Q CA -0.070 55.735 55.803 0.003 0.000 1.055 65 Q CB 0.620 29.360 28.738 0.003 0.000 1.261 65 Q HN -0.330 7.943 8.270 0.005 0.000 0.615 66 N N -1.407 117.294 118.700 0.001 0.000 2.206 66 N HA -0.263 4.477 4.740 -0.000 0.000 0.226 66 N C 0.413 175.922 175.510 -0.002 0.000 1.272 66 N CA 1.112 54.162 53.050 -0.001 0.000 0.863 66 N CB 0.765 39.252 38.487 -0.001 0.000 1.092 66 N HN 0.053 8.433 8.380 0.001 0.000 0.440 67 T N 0.529 115.081 114.554 -0.003 0.000 2.720 67 T HA -0.317 4.030 4.350 -0.005 0.000 0.268 67 T C -0.600 174.095 174.700 -0.007 0.000 1.037 67 T CA 2.467 64.564 62.100 -0.006 0.000 1.144 67 T CB 0.163 69.026 68.868 -0.007 0.000 0.864 67 T HN -0.010 8.228 8.240 -0.003 0.000 0.444 68 A N 1.420 124.237 122.820 -0.006 0.000 2.517 68 A HA -0.133 4.182 4.320 -0.009 0.000 0.284 68 A C -0.776 176.805 177.584 -0.006 0.000 1.195 68 A CA 0.981 53.014 52.037 -0.007 0.000 0.873 68 A CB -0.684 18.313 19.000 -0.005 0.000 1.055 68 A HN -0.396 7.743 8.150 -0.005 0.007 0.538 69 T N 1.546 116.096 114.554 -0.007 0.000 2.916 69 T HA 0.075 4.422 4.350 -0.004 0.000 0.305 69 T C -0.848 173.847 174.700 -0.008 0.000 1.119 69 T CA -1.162 60.934 62.100 -0.006 0.000 1.008 69 T CB 2.301 71.166 68.868 -0.005 0.000 1.129 69 T HN -0.349 7.885 8.240 -0.010 0.000 0.480 70 N N 6.732 125.429 118.700 -0.006 0.000 2.219 70 N HA -0.050 4.685 4.740 -0.007 0.000 0.263 70 N C -1.287 174.217 175.510 -0.010 0.000 1.269 70 N CA -0.138 52.908 53.050 -0.007 0.000 0.831 70 N CB 0.073 38.558 38.487 -0.003 0.000 1.059 70 N HN 0.204 8.581 8.380 -0.004 0.000 0.475 71 P HA 0.237 4.642 4.420 -0.024 0.000 0.272 71 P C -1.503 175.786 177.300 -0.018 0.000 1.230 71 P CA -1.521 61.568 63.100 -0.019 0.000 0.788 71 P CB 0.074 31.762 31.700 -0.020 0.000 0.949 72 P HA -0.087 4.325 4.420 -0.014 0.000 0.223 72 P C -0.895 176.395 177.300 -0.018 0.000 1.151 72 P CA 0.723 63.810 63.100 -0.023 0.000 0.787 72 P CB 0.637 32.313 31.700 -0.040 0.000 0.788 73 G N -2.172 106.616 108.800 -0.021 0.000 3.331 73 G HA2 0.039 3.993 3.960 -0.010 0.000 0.153 73 G HA3 0.039 3.988 3.960 -0.018 0.000 0.153 73 G C -2.198 172.692 174.900 -0.017 0.000 1.216 73 G CA -0.014 45.077 45.100 -0.016 0.000 1.426 73 G HN -0.360 7.877 8.290 -0.026 0.038 0.705 74 L N -2.860 118.351 121.223 -0.020 0.000 2.354 74 L HA 0.622 4.951 4.340 -0.017 0.000 0.269 74 L C 0.975 177.831 176.870 -0.024 0.000 1.005 74 L CA -0.910 53.919 54.840 -0.019 0.000 0.819 74 L CB 2.572 44.623 42.059 -0.015 0.000 1.311 74 L HN -0.360 7.856 8.230 -0.022 0.000 0.423 75 T N 2.245 116.785 114.554 -0.023 0.000 2.701 75 T HA -0.418 3.914 4.350 -0.029 0.000 0.265 75 T C 0.898 175.581 174.700 -0.029 0.000 1.032 75 T CA 3.325 65.409 62.100 -0.026 0.000 1.158 75 T CB -0.001 68.854 68.868 -0.021 0.000 0.854 75 T HN 0.410 8.639 8.240 -0.019 0.000 0.463 76 G N -1.111 107.674 108.800 -0.025 0.000 2.556 76 G HA2 -0.229 3.716 3.960 -0.024 0.000 0.220 76 G HA3 -0.229 3.718 3.960 -0.022 0.000 0.220 76 G C -0.085 174.795 174.900 -0.034 0.000 1.156 76 G CA 0.130 45.215 45.100 -0.026 0.000 0.766 76 G HN -0.450 7.813 8.290 -0.021 0.015 0.583 77 V N 1.650 121.540 119.914 -0.038 0.000 2.902 77 V HA -0.341 3.749 4.120 -0.050 0.000 0.297 77 V C 0.309 176.364 176.094 -0.065 0.000 1.230 77 V CA 0.619 62.888 62.300 -0.053 0.000 1.344 77 V CB 0.776 32.563 31.823 -0.060 0.000 0.889 77 V HN -0.382 7.700 8.190 -0.034 0.088 0.515 78 G N 0.000 108.752 108.800 -0.079 0.000 5.446 78 G HA2 0.000 nan 3.960 nan 0.000 0.244 78 G HA3 0.000 3.901 3.960 -0.099 0.000 0.244 78 G CA 0.000 45.047 45.100 -0.088 0.000 0.502 78 G HN 0.000 8.241 8.290 -0.081 0.000 0.925