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 1wem_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGECE VYDPNALYCI CRQPHNNRFM ICCDRCEEWF HGDCVGISEA DATA SEQUENCE RGRLLERNGE DYICPNCTIL SGPSSG 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 0.000 174.900 174.900 -0.001 0.000 0.000 1 G CA 0.000 45.100 45.100 -0.001 0.000 0.000 2 S N 1.407 117.106 115.700 -0.001 0.000 2.931 2 S HA -0.227 4.243 4.470 -0.000 0.000 0.342 2 S C -0.319 174.281 174.600 -0.001 0.000 1.220 2 S CA 0.729 58.929 58.200 -0.001 0.000 1.045 2 S CB 0.579 63.779 63.200 -0.001 0.000 0.758 2 S HN -0.058 8.252 8.310 -0.001 0.000 0.508 3 S N 3.927 119.627 115.700 -0.001 0.000 2.532 3 S HA 0.178 4.647 4.470 -0.001 0.000 0.299 3 S C -0.611 173.989 174.600 -0.001 0.000 1.105 3 S CA -0.123 58.076 58.200 -0.001 0.000 1.018 3 S CB 1.372 64.571 63.200 -0.001 0.000 1.021 3 S HN 0.267 8.576 8.310 -0.000 0.000 0.483 4 G N 3.131 111.930 108.800 -0.001 0.000 2.219 4 G HA2 -0.079 3.881 3.960 -0.001 0.000 0.304 4 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.304 4 G C -1.463 173.436 174.900 -0.001 0.000 1.712 4 G CA 0.289 45.388 45.100 -0.001 0.000 0.905 4 G HN 0.079 8.368 8.290 -0.002 0.000 0.706 5 S N 4.613 120.313 115.700 -0.001 0.000 2.259 5 S HA 0.110 4.578 4.470 -0.002 0.000 0.181 5 S C -0.131 174.468 174.600 -0.001 0.000 1.589 5 S CA 0.024 58.223 58.200 -0.002 0.000 1.234 5 S CB 0.762 63.960 63.200 -0.003 0.000 1.119 5 S HN 0.011 8.320 8.310 -0.001 0.000 0.458 6 S N 3.742 119.442 115.700 0.001 0.000 2.921 6 S HA 0.224 4.696 4.470 0.004 0.000 0.244 6 S C -0.210 174.391 174.600 0.002 0.000 1.291 6 S CA -0.013 58.189 58.200 0.003 0.000 1.010 6 S CB -0.450 62.752 63.200 0.004 0.000 1.255 6 S HN 0.187 8.497 8.310 0.000 0.000 0.492 7 G N 2.478 111.279 108.800 0.001 0.000 3.119 7 G HA2 0.084 4.044 3.960 0.000 0.000 0.206 7 G HA3 0.084 4.042 3.960 -0.003 0.000 0.206 7 G C -1.279 173.622 174.900 0.003 0.000 1.313 7 G CA -0.066 45.034 45.100 0.000 0.000 1.010 7 G HN -0.157 8.134 8.290 0.001 0.000 0.578 8 E N -0.006 120.194 120.200 0.001 0.000 2.492 8 E HA -0.081 4.272 4.350 0.006 0.000 0.266 8 E C -0.677 175.929 176.600 0.010 0.000 1.047 8 E CA 0.371 56.773 56.400 0.004 0.000 0.968 8 E CB 0.532 30.231 29.700 -0.002 0.000 0.960 8 E HN 0.017 8.375 8.360 -0.003 0.000 0.452 9 C N 3.868 123.178 119.300 0.017 0.000 2.455 9 C HA 0.194 4.670 4.460 0.027 0.000 0.320 9 C C -1.177 173.835 174.990 0.037 0.000 1.226 9 C CA -1.024 58.011 59.018 0.028 0.000 1.569 9 C CB 1.298 29.056 27.740 0.030 0.000 2.200 9 C HN 0.349 8.588 8.230 0.016 0.000 0.491 10 E N 6.952 127.184 120.200 0.053 0.000 2.456 10 E HA 0.338 4.726 4.350 0.063 0.000 0.278 10 E C -1.470 175.188 176.600 0.096 0.000 1.034 10 E CA -0.918 55.525 56.400 0.072 0.000 0.846 10 E CB 0.811 30.557 29.700 0.078 0.000 1.460 10 E HN 0.255 8.782 8.360 0.053 -0.136 0.463 11 V N -1.324 118.652 119.914 0.104 0.000 2.725 11 V HA -0.126 4.067 4.120 0.122 0.000 0.247 11 V C -0.055 176.104 176.094 0.109 0.000 1.058 11 V CA 1.209 63.570 62.300 0.101 0.000 1.080 11 V CB 0.205 32.061 31.823 0.055 0.000 0.713 11 V HN 0.072 8.318 8.190 0.094 0.000 0.465 12 Y N -1.039 119.264 120.300 0.004 0.000 2.062 12 Y HA -0.401 4.145 4.550 -0.006 0.000 0.276 12 Y C -0.508 175.393 175.900 0.002 0.000 1.189 12 Y CA 1.876 59.975 58.100 -0.002 0.000 1.130 12 Y CB -0.166 38.291 38.460 -0.006 0.000 0.959 12 Y HN -0.355 8.056 8.280 0.218 0.000 0.499 13 D N -2.514 118.044 120.400 0.262 0.000 2.793 13 D HA -0.044 4.692 4.640 0.160 0.000 0.230 13 D C -0.414 175.950 176.300 0.106 0.000 1.139 13 D CA 0.298 54.388 54.000 0.151 0.000 0.838 13 D CB -0.522 40.323 40.800 0.075 0.000 1.149 13 D HN -0.091 8.417 8.370 0.227 -0.002 0.526 14 P HA -0.094 4.352 4.420 0.043 0.000 0.221 14 P C -0.495 176.817 177.300 0.020 0.000 1.150 14 P CA 1.412 64.545 63.100 0.055 0.000 0.800 14 P CB 0.327 32.065 31.700 0.063 0.000 0.787 15 N N -3.089 115.619 118.700 0.013 0.000 2.520 15 N HA -0.161 4.571 4.740 -0.013 0.000 0.185 15 N C -0.481 174.996 175.510 -0.054 0.000 1.068 15 N CA 0.656 53.697 53.050 -0.014 0.000 0.911 15 N CB -0.346 38.135 38.487 -0.011 0.000 0.961 15 N HN -0.026 8.338 8.380 0.029 0.033 0.446 16 A N 0.723 123.507 122.820 -0.059 0.000 2.415 16 A HA 0.199 4.388 4.320 -0.218 0.000 0.309 16 A C -2.069 175.402 177.584 -0.189 0.000 1.356 16 A CA -0.447 51.498 52.037 -0.153 0.000 0.998 16 A CB -0.175 18.772 19.000 -0.088 0.000 1.145 16 A HN -0.706 7.251 8.150 -0.017 0.183 0.545 17 L N 3.229 124.292 121.223 -0.267 0.000 2.333 17 L HA 0.162 4.460 4.340 -0.070 0.000 0.280 17 L C -1.061 175.632 176.870 -0.296 0.000 1.004 17 L CA -0.441 54.295 54.840 -0.173 0.000 0.820 17 L CB 0.879 42.898 42.059 -0.067 0.000 1.247 17 L HN 0.083 8.138 8.230 -0.290 0.000 0.416 18 Y N 3.314 123.622 120.300 0.012 0.000 2.891 18 Y HA 0.026 4.560 4.550 -0.027 0.000 0.228 18 Y C 0.170 176.038 175.900 -0.053 0.000 1.000 18 Y CA 0.859 58.938 58.100 -0.034 0.000 1.491 18 Y CB 1.301 39.726 38.460 -0.058 0.000 1.394 18 Y HN -0.218 8.125 8.280 0.105 0.000 0.477 19 C N -0.101 119.275 119.300 0.127 0.000 2.796 19 C HA -0.068 4.702 4.460 0.256 -0.157 0.394 19 C C 2.473 177.643 174.990 0.299 0.000 1.276 19 C CA -0.086 59.044 59.018 0.187 0.000 2.038 19 C CB 0.750 28.489 27.740 -0.001 0.000 2.709 19 C HN -0.027 8.282 8.230 0.131 0.000 0.709 20 I N -0.845 119.975 120.570 0.417 0.000 2.493 20 I HA -0.234 4.078 4.170 0.238 0.000 0.254 20 I C 0.115 176.330 176.117 0.164 0.000 1.160 20 I CA 2.063 63.509 61.300 0.244 0.000 1.445 20 I CB -0.846 37.234 38.000 0.134 0.000 1.086 20 I HN 0.306 8.884 8.210 0.613 0.000 0.433 21 C N -3.234 116.176 119.300 0.184 0.000 2.511 21 C HA 0.103 4.632 4.460 0.115 0.000 0.277 21 C C 0.290 175.360 174.990 0.133 0.000 1.451 21 C CA -0.757 58.353 59.018 0.152 0.000 1.735 21 C CB -0.967 26.886 27.740 0.188 0.000 1.704 21 C HN -0.315 8.022 8.230 0.233 0.033 0.571 22 R N -0.534 120.046 120.500 0.133 0.000 3.267 22 R HA -0.444 3.948 4.340 0.086 0.000 0.254 22 R C -1.723 174.639 176.300 0.103 0.000 0.993 22 R CA 1.046 57.203 56.100 0.096 0.000 0.670 22 R CB -3.078 27.260 30.300 0.064 0.000 1.125 22 R HN -0.106 8.043 8.270 0.154 0.213 0.434 23 Q N -3.261 116.635 119.800 0.160 0.000 2.397 23 Q HA 0.413 4.816 4.340 0.105 0.000 0.275 23 Q C -2.066 174.065 176.000 0.218 0.000 1.090 23 Q CA -3.539 52.368 55.803 0.174 0.000 0.809 23 Q CB 3.520 32.384 28.738 0.211 0.000 1.362 23 Q HN -0.295 8.091 8.270 0.193 0.000 0.431 24 P HA 0.065 4.607 4.420 0.202 0.000 0.272 24 P C -1.417 176.026 177.300 0.239 0.000 1.230 24 P CA -0.896 62.303 63.100 0.166 0.000 0.788 24 P CB 0.980 32.715 31.700 0.058 0.000 0.949 25 H N 3.222 122.378 119.070 0.144 0.000 3.191 25 H HA -0.266 4.417 4.556 0.212 0.000 0.261 25 H C -1.601 173.751 175.328 0.039 0.000 1.013 25 H CA 0.358 56.457 56.048 0.085 0.000 1.457 25 H CB -0.638 29.064 29.762 -0.100 0.000 1.535 25 H HN 0.243 8.721 8.280 0.330 0.000 0.518 26 N N 7.884 126.543 118.700 -0.069 0.000 2.525 26 N HA 0.044 4.575 4.740 -0.348 0.000 0.288 26 N C -0.892 174.512 175.510 -0.177 0.000 1.242 26 N CA -1.306 51.606 53.050 -0.230 0.000 0.905 26 N CB 0.988 39.377 38.487 -0.162 0.000 1.258 26 N HN -0.358 8.148 8.380 0.211 0.000 0.551 27 N N -0.423 118.187 118.700 -0.150 0.000 2.144 27 N HA -0.345 4.365 4.740 -0.051 0.000 0.195 27 N C -0.028 175.501 175.510 0.032 0.000 1.006 27 N CA 2.176 55.193 53.050 -0.055 0.000 0.880 27 N CB -0.131 38.327 38.487 -0.048 0.000 1.018 27 N HN 0.324 8.605 8.380 -0.164 0.000 0.443 28 R N -3.155 117.343 120.500 -0.003 0.000 2.598 28 R HA -0.250 4.129 4.340 0.066 0.000 0.266 28 R C -0.778 175.659 176.300 0.230 0.000 0.977 28 R CA 0.227 56.360 56.100 0.054 0.000 1.097 28 R CB 0.103 30.302 30.300 -0.169 0.000 0.911 28 R HN -0.383 7.813 8.270 -0.081 0.026 0.419 29 F N 2.891 122.906 119.950 0.109 0.000 2.484 29 F HA -0.033 4.556 4.527 0.103 0.000 0.360 29 F C -0.883 175.029 175.800 0.187 0.000 1.101 29 F CA 0.952 59.023 58.000 0.118 0.000 1.251 29 F CB 0.801 39.841 39.000 0.068 0.000 1.132 29 F HN 0.255 8.758 8.300 0.338 0.000 0.570 30 M N 7.714 126.942 119.600 -0.619 0.000 2.535 30 M HA 0.913 5.442 4.480 -0.317 -0.239 0.314 30 M C -1.321 174.576 176.300 -0.673 0.000 1.153 30 M CA -2.209 52.809 55.300 -0.470 0.000 0.924 30 M CB 4.296 36.764 32.600 -0.219 0.000 1.710 30 M HN -0.165 7.836 8.290 -0.482 0.000 0.451 31 I N -3.672 116.713 120.570 -0.308 0.000 2.969 31 I HA 0.550 4.601 4.170 -0.200 0.000 0.307 31 I C -2.694 173.157 176.117 -0.443 0.000 1.149 31 I CA -2.607 58.492 61.300 -0.335 0.000 1.008 31 I CB 3.762 41.358 38.000 -0.674 0.000 1.232 31 I HN 0.141 8.265 8.210 -0.143 0.000 0.435 32 C N 1.319 120.285 119.300 -0.558 0.000 2.223 32 C HA 0.454 4.075 4.460 -1.397 0.000 0.324 32 C C 0.196 175.078 174.990 -0.181 0.000 1.196 32 C CA -3.106 55.416 59.018 -0.827 0.000 1.628 32 C CB -1.355 25.898 27.740 -0.812 0.000 2.229 32 C HN 0.030 8.076 8.230 -0.306 0.000 0.486 33 C N 6.181 125.447 119.300 -0.057 0.000 2.705 33 C HA -0.131 4.365 4.460 0.060 0.000 0.365 33 C C 0.511 175.433 174.990 -0.114 0.000 1.353 33 C CA 1.182 60.207 59.018 0.013 0.000 2.339 33 C CB 2.068 29.837 27.740 0.048 0.000 2.576 33 C HN -0.199 7.896 8.230 -0.226 0.000 0.716 34 D N 2.290 122.603 120.400 -0.144 0.000 2.455 34 D HA 0.197 4.777 4.640 -0.100 0.000 0.228 34 D C 1.005 177.245 176.300 -0.099 0.000 1.070 34 D CA 1.830 55.765 54.000 -0.109 0.000 0.881 34 D CB 0.902 41.648 40.800 -0.089 0.000 1.087 34 D HN 0.342 8.574 8.370 -0.231 0.000 0.498 35 R N -0.098 120.331 120.500 -0.118 0.000 2.051 35 R HA -0.014 4.281 4.340 -0.075 0.000 0.225 35 R C 1.528 177.796 176.300 -0.053 0.000 1.155 35 R CA 1.931 57.979 56.100 -0.087 0.000 0.945 35 R CB 0.217 30.453 30.300 -0.106 0.000 0.840 35 R HN -0.262 7.908 8.270 -0.167 0.000 0.432 36 C N -5.989 113.293 119.300 -0.029 0.000 2.799 36 C HA 0.297 4.758 4.460 0.002 0.000 0.267 36 C C -0.934 174.049 174.990 -0.012 0.000 1.257 36 C CA -2.387 56.639 59.018 0.015 0.000 1.702 36 C CB 0.096 27.893 27.740 0.094 0.000 1.934 36 C HN -0.179 8.030 8.230 -0.035 0.000 0.594 37 E N 0.051 120.213 120.200 -0.063 0.000 2.228 37 E HA -0.457 3.924 4.350 -0.200 -0.150 0.213 37 E C -1.076 175.386 176.600 -0.229 0.000 1.282 37 E CA 1.217 57.525 56.400 -0.153 0.000 0.707 37 E CB -2.003 27.625 29.700 -0.119 0.000 1.150 37 E HN 0.358 8.628 8.360 -0.063 0.053 0.362 38 E N -3.051 116.985 120.200 -0.273 0.000 2.378 38 E HA 0.237 4.352 4.350 -0.391 0.000 0.265 38 E C -1.863 174.151 176.600 -0.977 0.000 0.932 38 E CA -2.261 53.827 56.400 -0.520 0.000 0.795 38 E CB 4.432 33.887 29.700 -0.407 0.000 1.296 38 E HN -0.699 7.586 8.360 -0.124 0.000 0.438 39 W N -0.556 120.208 121.300 -0.894 0.000 2.361 39 W HA 0.500 4.989 4.660 -0.599 -0.188 0.309 39 W C -0.424 175.447 176.519 -1.081 0.000 1.122 39 W CA -1.290 55.566 57.345 -0.815 0.000 1.208 39 W CB 1.783 30.828 29.460 -0.691 0.000 1.246 39 W HN 0.167 8.046 8.180 -0.502 0.000 0.490 40 F N -0.622 119.345 119.950 0.029 0.000 2.675 40 F HA 0.327 4.726 4.527 -0.214 0.000 0.324 40 F C -1.333 174.346 175.800 -0.202 0.000 1.106 40 F CA -1.444 56.486 58.000 -0.116 0.000 0.970 40 F CB 3.775 42.780 39.000 0.008 0.000 1.385 40 F HN -0.158 8.117 8.300 -0.041 0.000 0.489 41 H N 0.575 119.802 119.070 0.261 0.000 2.519 41 H HA 0.561 5.390 4.556 0.062 -0.236 0.316 41 H C 1.822 177.227 175.328 0.129 0.000 1.065 41 H CA -1.556 54.573 56.048 0.135 0.000 1.264 41 H CB 1.051 30.894 29.762 0.134 0.000 1.413 41 H HN -0.118 8.264 8.280 0.170 0.000 0.465 42 G N 5.901 114.840 108.800 0.232 0.000 2.719 42 G HA2 -0.597 3.433 3.960 0.181 0.000 0.219 42 G HA3 -0.597 3.636 3.960 0.408 -0.028 0.219 42 G C 0.081 175.103 174.900 0.203 0.000 1.234 42 G CA 2.639 47.892 45.100 0.255 0.000 0.788 42 G HN 0.303 8.699 8.290 0.177 0.000 0.619 43 D N 0.327 120.844 120.400 0.195 0.000 2.126 43 D HA -0.336 4.371 4.640 0.111 0.000 0.190 43 D C 2.643 179.019 176.300 0.126 0.000 1.001 43 D CA 3.966 58.046 54.000 0.133 0.000 0.841 43 D CB -0.541 40.322 40.800 0.105 0.000 0.949 43 D HN -0.049 8.454 8.370 0.222 0.000 0.446 44 C N -2.129 117.270 119.300 0.166 0.000 2.386 44 C HA -0.188 4.341 4.460 0.116 0.000 0.279 44 C C 1.755 176.802 174.990 0.096 0.000 1.208 44 C CA 2.563 61.669 59.018 0.146 0.000 1.747 44 C CB -0.724 27.150 27.740 0.223 0.000 2.046 44 C HN 0.007 8.368 8.230 0.219 0.000 0.453 45 V N -4.853 115.124 119.914 0.105 0.000 3.592 45 V HA 0.029 4.147 4.120 -0.003 0.000 0.272 45 V C 0.670 176.815 176.094 0.086 0.000 1.228 45 V CA 0.522 62.857 62.300 0.058 0.000 1.173 45 V CB -0.418 31.455 31.823 0.083 0.000 0.873 45 V HN 0.019 8.303 8.190 0.156 0.000 0.476 46 G N 0.150 109.005 108.800 0.092 0.000 2.640 46 G HA2 -0.462 3.599 3.960 0.073 0.000 0.226 46 G HA3 -0.462 3.541 3.960 0.073 0.000 0.226 46 G C -0.349 174.612 174.900 0.103 0.000 1.222 46 G CA 0.714 45.865 45.100 0.084 0.000 0.729 46 G HN -0.159 7.938 8.290 0.099 0.253 0.516 47 I N 3.101 123.747 120.570 0.127 0.000 3.114 47 I HA -0.300 3.941 4.170 0.118 0.000 0.320 47 I C -0.200 176.008 176.117 0.152 0.000 1.230 47 I CA -0.530 60.850 61.300 0.132 0.000 1.440 47 I CB -0.432 37.626 38.000 0.098 0.000 1.334 47 I HN -0.430 7.767 8.210 0.139 0.097 0.532 48 S N 5.496 121.255 115.700 0.098 0.000 2.632 48 S HA 0.068 4.589 4.470 0.085 0.000 0.271 48 S C 1.293 175.870 174.600 -0.039 0.000 1.260 48 S CA -0.935 57.297 58.200 0.054 0.000 1.010 48 S CB 2.687 65.894 63.200 0.013 0.000 0.965 48 S HN -0.264 8.092 8.310 0.077 0.000 0.534 49 E N 4.480 124.590 120.200 -0.149 0.000 2.108 49 E HA -0.429 3.239 4.350 -1.138 0.000 0.203 49 E C 1.130 177.422 176.600 -0.512 0.000 1.022 49 E CA 4.009 60.084 56.400 -0.542 0.000 0.823 49 E CB -0.391 29.107 29.700 -0.336 0.000 0.744 49 E HN 0.750 9.076 8.360 -0.058 0.000 0.456 50 A N -0.960 121.716 122.820 -0.240 0.000 1.854 50 A HA -0.209 3.999 4.320 -0.187 0.000 0.214 50 A C 2.181 179.699 177.584 -0.111 0.000 1.192 50 A CA 2.712 54.652 52.037 -0.162 0.000 0.611 50 A CB -0.962 17.984 19.000 -0.091 0.000 0.832 50 A HN -0.404 7.642 8.150 -0.168 0.003 0.442 51 R N -0.558 119.906 120.500 -0.060 0.000 2.134 51 R HA -0.367 3.977 4.340 0.005 0.000 0.248 51 R C 2.533 178.845 176.300 0.020 0.000 1.143 51 R CA 2.935 59.035 56.100 0.000 0.000 0.957 51 R CB -0.204 30.118 30.300 0.037 0.000 0.867 51 R HN -0.042 8.193 8.270 -0.058 0.000 0.441 52 G N -3.051 105.761 108.800 0.020 0.000 2.395 52 G HA2 -0.207 3.822 3.960 0.114 0.000 0.214 52 G HA3 -0.207 3.970 3.960 0.361 0.000 0.214 52 G C 1.199 176.137 174.900 0.065 0.000 1.177 52 G CA 1.166 46.341 45.100 0.126 0.000 0.794 52 G HN 0.160 8.425 8.290 -0.034 0.005 0.532 53 R N 2.148 122.588 120.500 -0.101 0.000 2.134 53 R HA -0.381 3.946 4.340 -0.022 0.000 0.248 53 R C 2.586 178.882 176.300 -0.006 0.000 1.143 53 R CA 3.005 59.061 56.100 -0.073 0.000 0.957 53 R CB -0.625 29.584 30.300 -0.151 0.000 0.867 53 R HN -0.406 7.691 8.270 -0.287 0.000 0.441 54 L N -1.857 119.361 121.223 -0.009 0.000 1.994 54 L HA -0.315 4.029 4.340 0.005 0.000 0.208 54 L C 2.071 178.961 176.870 0.034 0.000 1.071 54 L CA 2.821 57.667 54.840 0.010 0.000 0.745 54 L CB -0.267 41.796 42.059 0.007 0.000 0.892 54 L HN -0.273 7.937 8.230 -0.029 0.002 0.431 55 L N -4.132 117.123 121.223 0.054 0.000 2.211 55 L HA -0.510 3.872 4.340 0.069 0.000 0.216 55 L C 2.326 179.237 176.870 0.069 0.000 1.092 55 L CA 2.869 57.754 54.840 0.075 0.000 0.767 55 L CB -0.786 41.341 42.059 0.112 0.000 0.894 55 L HN -0.566 7.634 8.230 0.052 0.061 0.437 56 E N -1.916 118.325 120.200 0.067 0.000 2.011 56 E HA -0.332 4.056 4.350 0.064 0.000 0.191 56 E C 2.135 178.761 176.600 0.043 0.000 0.980 56 E CA 2.664 59.101 56.400 0.062 0.000 0.814 56 E CB 0.091 29.836 29.700 0.075 0.000 0.775 56 E HN -0.681 7.565 8.360 0.067 0.154 0.454 57 R N -1.531 118.989 120.500 0.034 0.000 2.097 57 R HA -0.382 3.972 4.340 0.024 0.000 0.236 57 R C 2.641 178.954 176.300 0.022 0.000 1.135 57 R CA 2.435 58.549 56.100 0.024 0.000 0.934 57 R CB -0.510 29.799 30.300 0.015 0.000 0.846 57 R HN -0.621 7.670 8.270 0.034 0.000 0.431 58 N N -0.408 118.306 118.700 0.023 0.000 2.061 58 N HA -0.196 4.554 4.740 0.017 0.000 0.193 58 N C 0.672 176.196 175.510 0.024 0.000 1.030 58 N CA 1.657 54.720 53.050 0.021 0.000 0.856 58 N CB 0.291 38.792 38.487 0.023 0.000 1.023 58 N HN 0.043 8.437 8.380 0.023 0.000 0.424 59 G N -2.534 106.284 108.800 0.030 0.000 2.237 59 G HA2 -0.316 3.731 3.960 0.032 0.000 0.153 59 G HA3 -0.316 3.658 3.960 0.023 0.000 0.153 59 G C -1.066 173.853 174.900 0.032 0.000 1.039 59 G CA -0.418 44.699 45.100 0.029 0.000 0.719 59 G HN -0.547 7.764 8.290 0.036 0.000 0.491 60 E N -0.197 120.029 120.200 0.043 0.000 2.250 60 E HA 0.129 4.500 4.350 0.035 0.000 0.269 60 E C -0.672 175.965 176.600 0.062 0.000 1.018 60 E CA -1.576 54.853 56.400 0.048 0.000 0.873 60 E CB 1.507 31.241 29.700 0.056 0.000 1.134 60 E HN -0.320 7.970 8.360 0.049 0.100 0.403 61 D N 1.313 121.742 120.400 0.049 0.000 2.456 61 D HA 0.077 4.750 4.640 0.056 0.000 0.219 61 D C -0.418 175.919 176.300 0.061 0.000 1.126 61 D CA -0.634 53.392 54.000 0.043 0.000 0.890 61 D CB -0.680 40.121 40.800 0.002 0.000 1.025 61 D HN 0.139 8.530 8.370 0.035 0.000 0.511 62 Y N 4.645 124.944 120.300 -0.002 0.000 2.610 62 Y HA -0.200 4.358 4.550 0.015 0.000 0.332 62 Y C -1.605 174.289 175.900 -0.009 0.000 1.201 62 Y CA 0.385 58.488 58.100 0.005 0.000 1.465 62 Y CB 1.306 39.776 38.460 0.018 0.000 1.283 62 Y HN -0.026 8.389 8.280 0.225 0.000 0.563 63 I N 6.439 126.569 120.570 -0.733 0.000 2.563 63 I HA 0.208 3.912 4.170 -0.778 0.000 0.276 63 I C -0.744 174.927 176.117 -0.742 0.000 1.074 63 I CA -2.143 58.723 61.300 -0.723 0.000 1.124 63 I CB 0.013 37.836 38.000 -0.294 0.000 1.225 63 I HN 0.001 8.019 8.210 -0.321 0.000 0.482 64 C N 6.200 124.877 119.300 -1.040 0.000 2.740 64 C HA -0.073 4.398 4.460 0.019 0.000 0.399 64 C C -0.339 174.518 174.990 -0.222 0.000 1.257 64 C CA -0.715 58.096 59.018 -0.345 0.000 1.844 64 C CB -0.571 27.026 27.740 -0.237 0.000 2.682 64 C HN 0.044 7.411 8.230 -1.439 0.000 0.661 65 P HA -0.257 4.111 4.420 -0.086 0.000 0.214 65 P C 1.564 178.779 177.300 -0.142 0.000 1.162 65 P CA 2.836 65.870 63.100 -0.110 0.000 0.874 65 P CB 0.282 31.941 31.700 -0.068 0.000 0.784 66 N N -2.017 116.560 118.700 -0.205 0.000 2.182 66 N HA -0.352 4.309 4.740 -0.132 0.000 0.192 66 N C 1.882 177.309 175.510 -0.137 0.000 1.007 66 N CA 3.152 56.091 53.050 -0.186 0.000 0.873 66 N CB -0.242 38.074 38.487 -0.286 0.000 0.998 66 N HN 0.198 8.421 8.380 -0.262 0.000 0.436 67 C N -1.724 117.483 119.300 -0.154 0.000 2.610 67 C HA -0.155 4.255 4.460 -0.083 0.000 0.285 67 C C 2.184 177.121 174.990 -0.088 0.000 1.267 67 C CA 3.815 62.766 59.018 -0.111 0.000 1.716 67 C CB -1.238 26.423 27.740 -0.132 0.000 2.117 67 C HN -0.492 7.578 8.230 -0.201 0.040 0.481 68 T N 2.600 117.096 114.554 -0.096 0.000 2.699 68 T HA -0.346 4.075 4.350 -0.065 -0.110 0.268 68 T C 1.143 175.810 174.700 -0.056 0.000 1.036 68 T CA 4.518 66.575 62.100 -0.071 0.000 1.147 68 T CB -0.118 68.708 68.868 -0.069 0.000 0.862 68 T HN -0.689 7.479 8.240 -0.121 0.000 0.446 69 I N -1.741 118.793 120.570 -0.059 0.000 2.229 69 I HA -0.512 3.636 4.170 -0.038 0.000 0.250 69 I C 1.343 177.437 176.117 -0.038 0.000 1.096 69 I CA 2.861 64.133 61.300 -0.046 0.000 1.358 69 I CB -0.186 37.784 38.000 -0.051 0.000 1.047 69 I HN 0.001 8.056 8.210 -0.073 0.111 0.422 70 L N -2.113 119.085 121.223 -0.041 0.000 1.976 70 L HA -0.263 4.061 4.340 -0.027 0.000 0.209 70 L C 0.369 177.223 176.870 -0.027 0.000 1.071 70 L CA 2.328 57.149 54.840 -0.031 0.000 0.746 70 L CB 0.231 42.271 42.059 -0.031 0.000 0.890 70 L HN -0.419 7.650 8.230 -0.051 0.130 0.432 71 S N -4.744 110.937 115.700 -0.031 0.000 2.569 71 S HA 0.115 4.572 4.470 -0.022 0.000 0.280 71 S C -0.027 174.555 174.600 -0.029 0.000 1.111 71 S CA -1.671 56.513 58.200 -0.026 0.000 0.887 71 S CB 2.342 65.528 63.200 -0.024 0.000 1.095 71 S HN -0.975 7.313 8.310 -0.037 0.000 0.476 72 G N 0.535 109.321 108.800 -0.024 0.000 2.418 72 G HA2 0.076 4.020 3.960 -0.026 0.000 0.276 72 G HA3 0.076 4.024 3.960 -0.020 0.000 0.276 72 G C -0.793 174.091 174.900 -0.027 0.000 1.442 72 G CA -0.901 44.185 45.100 -0.024 0.000 1.066 72 G HN 0.300 8.577 8.290 -0.021 0.000 0.553 73 P HA 0.057 4.458 4.420 -0.030 0.000 0.274 73 P C -1.154 176.132 177.300 -0.023 0.000 1.260 73 P CA -0.714 62.371 63.100 -0.025 0.000 0.793 73 P CB 0.695 32.383 31.700 -0.020 0.000 1.048 74 S N -0.780 114.906 115.700 -0.023 0.000 2.614 74 S HA -0.233 4.224 4.470 -0.021 0.000 0.251 74 S C 0.221 174.812 174.600 -0.016 0.000 1.388 74 S CA 1.290 59.478 58.200 -0.020 0.000 0.973 74 S CB 0.582 63.770 63.200 -0.019 0.000 0.926 74 S HN -0.285 8.010 8.310 -0.025 0.000 0.580 75 S N 1.451 117.142 115.700 -0.014 0.000 3.682 75 S HA -0.204 4.259 4.470 -0.011 0.000 0.354 75 S C 0.068 174.661 174.600 -0.012 0.000 1.034 75 S CA 0.283 58.476 58.200 -0.012 0.000 1.084 75 S CB -0.749 62.444 63.200 -0.011 0.000 0.903 75 S HN 0.299 8.600 8.310 -0.015 0.000 0.470 76 G N 0.000 108.792 108.800 -0.013 0.000 5.446 76 G HA2 0.000 nan 3.960 nan 0.000 0.244 76 G HA3 0.000 3.954 3.960 -0.011 0.000 0.244 76 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 76 G HN 0.000 8.282 8.290 -0.014 0.000 0.925