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 2ysq_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGDSI VSAEAVWDHV TMANRELAFK AGDVIKVLDA SNKDWWWGQI DATA SEQUENCE DDEEGWFPAS FVRLWVNQED EVEEGSGPSS G 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 0.244 1 G HA3 0.000 3.954 3.960 -0.011 0.000 0.244 1 G C 0.000 174.892 174.900 -0.014 0.000 0.946 1 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 2 S N 0.012 115.704 115.700 -0.014 0.000 2.616 2 S HA 0.633 5.092 4.470 -0.017 0.000 0.276 2 S C -1.146 173.445 174.600 -0.015 0.000 1.159 2 S CA -0.150 58.040 58.200 -0.016 0.000 1.000 2 S CB 1.191 64.380 63.200 -0.019 0.000 1.117 2 S HN 0.487 8.790 8.310 -0.012 0.000 0.464 3 S N 1.246 116.937 115.700 -0.015 0.000 2.588 3 S HA 0.208 4.670 4.470 -0.013 0.000 0.269 3 S C -1.689 172.902 174.600 -0.014 0.000 1.157 3 S CA 0.033 58.225 58.200 -0.013 0.000 0.824 3 S CB 1.647 64.841 63.200 -0.011 0.000 1.126 3 S HN 0.303 8.604 8.310 -0.016 0.000 0.464 4 G N 1.531 110.323 108.800 -0.013 0.000 2.352 4 G HA2 0.315 4.268 3.960 -0.012 0.000 0.305 4 G HA3 0.315 4.266 3.960 -0.015 0.000 0.305 4 G C -2.419 172.473 174.900 -0.013 0.000 1.537 4 G CA -0.506 44.586 45.100 -0.013 0.000 0.959 4 G HN 0.334 8.617 8.290 -0.012 0.000 0.668 5 S N -0.313 115.379 115.700 -0.012 0.000 2.688 5 S HA 0.538 5.001 4.470 -0.012 0.000 0.275 5 S C -1.365 173.227 174.600 -0.012 0.000 1.175 5 S CA -0.043 58.150 58.200 -0.011 0.000 0.818 5 S CB 2.354 65.549 63.200 -0.009 0.000 1.157 5 S HN 0.274 8.577 8.310 -0.011 0.000 0.482 6 S N 0.703 116.395 115.700 -0.013 0.000 2.595 6 S HA 0.131 4.593 4.470 -0.013 0.000 0.270 6 S C -0.894 173.697 174.600 -0.016 0.000 1.145 6 S CA 0.162 58.353 58.200 -0.015 0.000 0.825 6 S CB 1.565 64.754 63.200 -0.019 0.000 1.107 6 S HN 0.050 8.353 8.310 -0.012 0.000 0.461 7 G N 0.690 109.479 108.800 -0.017 0.000 2.351 7 G HA2 -0.195 3.757 3.960 -0.013 0.000 0.231 7 G HA3 -0.195 3.753 3.960 -0.021 0.000 0.231 7 G C -0.660 174.229 174.900 -0.019 0.000 1.163 7 G CA -0.145 44.944 45.100 -0.018 0.000 0.861 7 G HN -0.043 8.236 8.290 -0.017 0.000 0.500 8 D N 4.438 124.830 120.400 -0.014 0.000 2.500 8 D HA 0.086 4.718 4.640 -0.013 0.000 0.219 8 D C -0.807 175.485 176.300 -0.013 0.000 1.137 8 D CA 0.180 54.173 54.000 -0.012 0.000 0.946 8 D CB -0.326 40.471 40.800 -0.005 0.000 1.022 8 D HN 0.030 8.393 8.370 -0.011 0.000 0.518 9 S N 2.599 118.285 115.700 -0.023 0.000 2.736 9 S HA 0.236 4.697 4.470 -0.015 0.000 0.285 9 S C -1.163 173.416 174.600 -0.036 0.000 1.163 9 S CA 0.025 58.209 58.200 -0.027 0.000 1.025 9 S CB 2.008 65.186 63.200 -0.037 0.000 1.030 9 S HN 0.056 8.350 8.310 -0.028 0.000 0.486 10 I N 5.774 126.330 120.570 -0.023 0.000 2.312 10 I HA 0.065 4.213 4.170 -0.037 0.000 0.290 10 I C -0.581 175.510 176.117 -0.042 0.000 1.008 10 I CA -0.390 60.893 61.300 -0.029 0.000 1.226 10 I CB 0.852 38.846 38.000 -0.009 0.000 1.371 10 I HN 0.209 8.413 8.210 -0.010 0.000 0.468 11 V N 9.091 128.960 119.914 -0.075 0.000 2.427 11 V HA 0.203 4.285 4.120 -0.064 0.000 0.286 11 V C -1.461 174.547 176.094 -0.143 0.000 1.034 11 V CA -0.260 61.983 62.300 -0.095 0.000 0.893 11 V CB 1.533 33.273 31.823 -0.138 0.000 0.982 11 V HN 0.356 8.497 8.190 -0.081 0.000 0.452 12 S N 5.649 121.192 115.700 -0.262 0.000 2.596 12 S HA 0.504 4.832 4.470 -0.451 -0.129 0.318 12 S C -1.132 172.954 174.600 -0.856 0.000 1.097 12 S CA -1.706 56.124 58.200 -0.617 0.000 1.080 12 S CB 1.532 64.139 63.200 -0.988 0.000 0.991 12 S HN 0.132 8.334 8.310 -0.179 0.000 0.471 13 A N 2.955 125.394 122.820 -0.634 0.000 2.288 13 A HA 0.539 4.720 4.320 -0.440 -0.124 0.328 13 A C -2.108 175.141 177.584 -0.558 0.000 1.123 13 A CA -2.098 49.642 52.037 -0.495 0.000 0.861 13 A CB 3.254 22.133 19.000 -0.201 0.000 1.272 13 A HN -0.024 7.830 8.150 -0.494 0.000 0.490 14 E N -0.626 119.404 120.200 -0.284 0.000 2.224 14 E HA 0.398 4.588 4.350 -0.266 0.000 0.265 14 E C -0.955 175.540 176.600 -0.175 0.000 0.878 14 E CA -2.132 54.167 56.400 -0.169 0.000 0.759 14 E CB 3.454 33.230 29.700 0.128 0.000 1.164 14 E HN -0.027 8.123 8.360 -0.163 0.112 0.414 15 A N 8.162 130.837 122.820 -0.242 0.000 2.540 15 A HA -0.083 4.328 4.320 -0.060 -0.128 0.264 15 A C 0.542 178.112 177.584 -0.024 0.000 1.080 15 A CA 0.839 52.830 52.037 -0.077 0.000 0.776 15 A CB -0.310 18.746 19.000 0.093 0.000 1.011 15 A HN 0.168 8.124 8.150 -0.324 0.000 0.514 16 V N 3.556 123.462 119.914 -0.014 0.000 2.591 16 V HA -0.143 3.820 4.120 -0.263 0.000 0.249 16 V C 0.586 176.399 176.094 -0.469 0.000 1.053 16 V CA 2.421 64.600 62.300 -0.202 0.000 1.068 16 V CB 0.385 32.156 31.823 -0.087 0.000 0.689 16 V HN -0.122 8.104 8.190 0.060 0.000 0.462 17 W N -2.815 118.513 121.300 0.045 0.000 3.118 17 W HA 0.140 4.822 4.660 0.036 0.000 0.328 17 W C -1.671 174.945 176.519 0.162 0.000 1.239 17 W CA -1.802 55.575 57.345 0.054 0.000 1.176 17 W CB 3.074 32.501 29.460 -0.056 0.000 1.433 17 W HN -0.590 7.753 8.180 0.270 0.000 0.562 18 D N -0.059 120.570 120.400 0.382 0.000 2.389 18 D HA -0.301 4.439 4.640 0.167 0.000 0.263 18 D C -0.584 175.833 176.300 0.196 0.000 1.255 18 D CA 0.604 54.733 54.000 0.215 0.000 0.914 18 D CB -0.065 40.822 40.800 0.145 0.000 1.116 18 D HN -0.003 8.629 8.370 0.436 0.000 0.502 19 H N 7.158 126.146 119.070 -0.135 0.000 2.788 19 H HA 0.166 4.703 4.556 -0.032 0.000 0.254 19 H C -1.016 174.106 175.328 -0.344 0.000 1.541 19 H CA -1.326 54.577 56.048 -0.242 0.000 1.295 19 H CB -0.344 29.150 29.762 -0.445 0.000 1.592 19 H HN -0.174 8.019 8.280 -0.145 0.000 0.545 20 V N 4.350 124.057 119.914 -0.344 0.000 2.924 20 V HA -0.034 3.894 4.120 -0.320 0.000 0.305 20 V C -0.286 175.516 176.094 -0.487 0.000 1.073 20 V CA -0.408 61.687 62.300 -0.342 0.000 1.098 20 V CB 0.608 32.325 31.823 -0.176 0.000 1.000 20 V HN -0.506 7.588 8.190 -0.161 0.000 0.484 21 T N 2.252 116.583 114.554 -0.371 0.000 2.971 21 T HA 0.213 4.358 4.350 -0.341 0.000 0.304 21 T C 0.295 174.881 174.700 -0.191 0.000 1.038 21 T CA -0.998 60.903 62.100 -0.331 0.000 1.007 21 T CB 2.044 70.680 68.868 -0.388 0.000 1.055 21 T HN -0.206 7.860 8.240 -0.290 0.000 0.451 22 M N 0.583 120.099 119.600 -0.140 0.000 2.619 22 M HA 0.082 4.512 4.480 -0.083 0.000 0.251 22 M C -0.810 175.451 176.300 -0.066 0.000 1.106 22 M CA 0.846 56.094 55.300 -0.086 0.000 1.086 22 M CB -0.767 31.796 32.600 -0.062 0.000 1.465 22 M HN 0.077 8.279 8.290 -0.147 0.000 0.506 23 A N -0.234 122.540 122.820 -0.077 0.000 2.340 23 A HA 0.303 4.609 4.320 -0.024 0.000 0.331 23 A C -0.329 177.223 177.584 -0.054 0.000 1.140 23 A CA -0.799 51.214 52.037 -0.041 0.000 0.801 23 A CB 2.384 21.380 19.000 -0.006 0.000 1.234 23 A HN -0.486 7.530 8.150 -0.113 0.065 0.469 24 N N 1.225 119.914 118.700 -0.017 0.000 2.171 24 N HA -0.318 4.400 4.740 -0.037 0.000 0.184 24 N C 1.559 177.071 175.510 0.004 0.000 1.021 24 N CA 1.941 54.984 53.050 -0.012 0.000 0.854 24 N CB 0.001 38.496 38.487 0.013 0.000 0.994 24 N HN 0.431 8.811 8.380 0.000 0.000 0.426 25 R N -2.052 118.483 120.500 0.059 0.000 2.143 25 R HA -0.383 4.066 4.340 0.181 0.000 0.239 25 R C 0.065 176.385 176.300 0.033 0.000 1.126 25 R CA 2.186 58.377 56.100 0.151 0.000 0.927 25 R CB -0.451 30.015 30.300 0.276 0.000 0.860 25 R HN -0.184 8.124 8.270 0.064 0.000 0.433 26 E N -2.960 117.145 120.200 -0.159 0.000 2.568 26 E HA -0.292 3.318 4.350 -1.232 0.000 0.262 26 E C -0.044 176.338 176.600 -0.363 0.000 0.961 26 E CA 0.375 56.417 56.400 -0.597 0.000 0.945 26 E CB -0.007 29.338 29.700 -0.590 0.000 0.924 26 E HN -0.261 8.059 8.360 -0.067 0.000 0.467 27 L N 5.002 126.009 121.223 -0.360 0.000 2.363 27 L HA -0.005 4.293 4.340 -0.072 0.000 0.286 27 L C -1.687 175.192 176.870 0.015 0.000 1.106 27 L CA -0.387 54.408 54.840 -0.075 0.000 0.859 27 L CB -0.049 42.024 42.059 0.024 0.000 1.223 27 L HN -0.413 7.465 8.230 -0.586 0.000 0.446 28 A N 5.506 128.267 122.820 -0.098 0.000 2.340 28 A HA 0.211 4.190 4.320 -0.568 0.000 0.268 28 A C -0.875 176.669 177.584 -0.067 0.000 1.100 28 A CA -0.577 51.298 52.037 -0.270 0.000 0.803 28 A CB 1.133 20.000 19.000 -0.220 0.000 1.043 28 A HN -0.252 7.847 8.150 -0.084 0.000 0.488 29 F N -3.919 116.025 119.950 -0.009 0.000 2.817 29 F HA 0.321 4.836 4.527 -0.020 0.000 0.317 29 F C -2.127 173.681 175.800 0.013 0.000 1.168 29 F CA -1.111 56.882 58.000 -0.011 0.000 0.911 29 F CB 2.354 41.331 39.000 -0.038 0.000 1.337 29 F HN -0.189 7.637 8.300 -0.790 0.000 0.464 30 K N -0.159 120.394 120.400 0.256 0.000 2.259 30 K HA 0.419 4.817 4.320 0.129 0.000 0.252 30 K C -0.617 176.084 176.600 0.168 0.000 0.936 30 K CA -1.846 54.535 56.287 0.158 0.000 0.810 30 K CB 3.330 35.879 32.500 0.081 0.000 1.143 30 K HN 0.516 9.309 8.250 0.261 -0.387 0.427 31 A N 4.097 126.990 122.820 0.123 0.000 2.547 31 A HA -0.421 4.112 4.320 0.058 -0.178 0.269 31 A C 0.603 178.183 177.584 -0.007 0.000 1.041 31 A CA 1.875 53.929 52.037 0.028 0.000 0.855 31 A CB -1.227 17.716 19.000 -0.095 0.000 0.934 31 A HN 0.661 8.885 8.150 0.124 0.000 0.521 32 G N 5.377 114.170 108.800 -0.012 0.000 3.033 32 G HA2 -0.240 3.708 3.960 -0.019 0.000 0.196 32 G HA3 -0.240 3.714 3.960 -0.010 0.000 0.196 32 G C -0.074 174.815 174.900 -0.019 0.000 1.078 32 G CA -0.369 44.722 45.100 -0.015 0.000 0.805 32 G HN -0.095 8.189 8.290 -0.011 0.000 0.472 33 D N 3.253 123.641 120.400 -0.020 0.000 2.586 33 D HA -0.117 4.505 4.640 -0.030 0.000 0.234 33 D C -0.600 175.589 176.300 -0.184 0.000 1.132 33 D CA 1.533 55.495 54.000 -0.064 0.000 0.860 33 D CB 0.525 41.314 40.800 -0.018 0.000 1.159 33 D HN 0.050 8.435 8.370 0.026 0.000 0.490 34 V N 4.672 124.501 119.914 -0.141 0.000 2.406 34 V HA 0.178 4.250 4.120 -0.308 -0.136 0.272 34 V C -0.544 175.379 176.094 -0.286 0.000 1.043 34 V CA 0.257 62.423 62.300 -0.222 0.000 0.915 34 V CB 0.527 32.297 31.823 -0.088 0.000 0.988 34 V HN 0.170 8.317 8.190 -0.072 0.000 0.466 35 I N 8.461 128.773 120.570 -0.431 0.000 2.525 35 I HA 0.185 4.226 4.170 -0.215 0.000 0.301 35 I C -1.760 174.229 176.117 -0.215 0.000 0.992 35 I CA -1.367 59.734 61.300 -0.331 0.000 1.162 35 I CB 2.197 39.890 38.000 -0.511 0.000 1.332 35 I HN -0.293 7.583 8.210 -0.557 0.000 0.458 36 K N 4.653 125.015 120.400 -0.062 0.000 2.263 36 K HA 0.221 4.484 4.320 -0.094 0.000 0.272 36 K C -0.568 176.095 176.600 0.106 0.000 1.033 36 K CA -0.822 55.454 56.287 -0.018 0.000 0.884 36 K CB 1.299 33.797 32.500 -0.004 0.000 1.107 36 K HN -0.246 7.985 8.250 -0.032 0.000 0.460 37 V N 7.061 127.041 119.914 0.110 0.000 2.470 37 V HA -0.127 4.289 4.120 0.234 -0.156 0.276 37 V C -0.070 176.077 176.094 0.089 0.000 1.040 37 V CA 0.578 62.968 62.300 0.150 0.000 1.008 37 V CB -0.961 30.919 31.823 0.096 0.000 0.990 37 V HN 0.003 8.211 8.190 0.030 0.000 0.477 38 L N 7.785 129.101 121.223 0.155 0.000 2.189 38 L HA 0.043 4.435 4.340 0.087 0.000 0.199 38 L C 0.481 177.394 176.870 0.072 0.000 1.074 38 L CA 1.366 56.286 54.840 0.134 0.000 0.783 38 L CB 0.504 42.702 42.059 0.232 0.000 0.955 38 L HN -0.044 8.323 8.230 0.228 0.000 0.460 39 D N -2.284 118.180 120.400 0.107 0.000 2.671 39 D HA 0.109 4.739 4.640 -0.018 0.000 0.232 39 D C -1.890 174.426 176.300 0.028 0.000 1.114 39 D CA -0.413 53.612 54.000 0.042 0.000 0.858 39 D CB 3.169 44.002 40.800 0.056 0.000 1.544 39 D HN -0.647 7.848 8.370 0.208 0.000 0.471 40 A N 3.418 126.179 122.820 -0.100 0.000 3.253 40 A HA 0.379 4.730 4.320 0.052 0.000 0.290 40 A C -0.734 176.883 177.584 0.055 0.000 0.950 40 A CA -0.753 51.142 52.037 -0.236 0.000 0.986 40 A CB 0.305 18.687 19.000 -1.030 0.000 1.104 40 A HN 0.309 8.400 8.150 -0.098 0.000 0.481 41 S N 1.381 117.177 115.700 0.160 0.000 2.349 41 S HA -0.295 4.224 4.470 0.081 0.000 0.216 41 S C 0.700 175.427 174.600 0.212 0.000 1.033 41 S CA 2.070 60.352 58.200 0.138 0.000 1.021 41 S CB 0.380 63.640 63.200 0.100 0.000 0.968 41 S HN -0.088 8.416 8.310 0.174 -0.090 0.426 42 N N -0.304 118.567 118.700 0.286 0.000 2.178 42 N HA -0.091 4.774 4.740 0.208 0.000 0.217 42 N C 0.872 176.594 175.510 0.352 0.000 1.342 42 N CA 0.945 54.169 53.050 0.290 0.000 0.884 42 N CB 0.772 39.464 38.487 0.342 0.000 1.105 42 N HN 0.043 8.599 8.380 0.294 0.000 0.444 43 K N -1.437 119.113 120.400 0.251 0.000 2.128 43 K HA -0.062 4.438 4.320 0.301 0.000 0.202 43 K C -0.300 176.355 176.600 0.091 0.000 1.050 43 K CA 1.928 58.346 56.287 0.219 0.000 0.966 43 K CB 0.410 32.987 32.500 0.128 0.000 0.759 43 K HN 0.185 8.567 8.250 0.220 0.000 0.454 44 D N -1.831 118.469 120.400 -0.167 0.000 2.740 44 D HA 0.124 4.298 4.640 -0.778 0.000 0.301 44 D C -2.364 173.293 176.300 -1.071 0.000 1.408 44 D CA -0.396 53.209 54.000 -0.659 0.000 0.808 44 D CB 0.836 41.293 40.800 -0.572 0.000 1.128 44 D HN -0.159 8.199 8.370 -0.021 0.000 0.465 45 W N -1.587 119.408 121.300 -0.508 0.000 2.835 45 W HA 0.109 4.565 4.660 -0.339 0.000 0.326 45 W C -2.418 174.029 176.519 -0.119 0.000 1.024 45 W CA -0.925 56.238 57.345 -0.303 0.000 1.267 45 W CB 2.057 31.476 29.460 -0.070 0.000 1.267 45 W HN -0.511 7.499 8.180 -0.282 0.000 0.412 46 W N 1.431 122.797 121.300 0.110 0.000 2.882 46 W HA 0.433 5.207 4.660 0.102 -0.052 0.345 46 W C -1.696 174.785 176.519 -0.063 0.000 1.125 46 W CA -2.534 54.804 57.345 -0.012 0.000 1.167 46 W CB 2.674 32.047 29.460 -0.144 0.000 1.431 46 W HN -0.106 7.938 8.180 -0.225 0.000 0.543 47 W N 1.284 122.653 121.300 0.115 0.000 2.338 47 W HA 0.153 4.900 4.660 0.145 0.000 0.307 47 W C -1.982 174.563 176.519 0.043 0.000 1.167 47 W CA -0.524 56.873 57.345 0.086 0.000 1.208 47 W CB 2.454 31.980 29.460 0.110 0.000 1.228 47 W HN 0.014 8.476 8.180 0.470 0.000 0.499 48 G N 4.564 113.128 108.800 -0.392 0.000 2.441 48 G HA2 0.450 4.689 3.960 0.220 0.000 0.334 48 G HA3 0.450 4.646 3.960 0.393 0.000 0.334 48 G C -3.163 171.654 174.900 -0.138 0.000 1.161 48 G CA -1.272 43.836 45.100 0.013 0.000 0.935 48 G HN 0.533 8.419 8.290 -0.674 0.000 0.488 49 Q N 0.843 120.677 119.800 0.058 0.000 2.275 49 Q HA 0.301 4.669 4.340 0.046 0.000 0.266 49 Q C -1.774 174.249 176.000 0.038 0.000 1.002 49 Q CA -1.047 54.799 55.803 0.072 0.000 0.761 49 Q CB 3.412 32.246 28.738 0.160 0.000 1.255 49 Q HN -0.103 8.237 8.270 0.117 0.000 0.446 50 I N 7.918 128.503 120.570 0.025 0.000 2.577 50 I HA 0.131 4.293 4.170 -0.012 0.000 0.305 50 I C -0.375 175.760 176.117 0.030 0.000 0.986 50 I CA -0.973 60.333 61.300 0.010 0.000 1.189 50 I CB 2.028 40.031 38.000 0.004 0.000 1.355 50 I HN 0.273 8.502 8.210 0.031 0.000 0.476 51 D N 2.138 122.550 120.400 0.021 0.000 2.268 51 D HA -0.268 4.391 4.640 0.032 0.000 0.189 51 D C -0.041 176.282 176.300 0.038 0.000 1.010 51 D CA 2.743 56.760 54.000 0.029 0.000 0.862 51 D CB 0.111 40.925 40.800 0.023 0.000 0.943 51 D HN 0.078 8.453 8.370 0.008 0.000 0.451 52 D N -3.539 116.883 120.400 0.037 0.000 2.525 52 D HA -0.070 4.598 4.640 0.046 0.000 0.248 52 D C -0.134 176.196 176.300 0.050 0.000 1.000 52 D CA 0.455 54.480 54.000 0.042 0.000 0.923 52 D CB 0.389 41.210 40.800 0.035 0.000 1.101 52 D HN -0.308 8.081 8.370 0.032 0.000 0.493 53 E N 0.531 120.758 120.200 0.045 0.000 2.374 53 E HA -0.000 4.380 4.350 0.051 0.000 0.260 53 E C -1.595 175.034 176.600 0.049 0.000 1.101 53 E CA 0.247 56.676 56.400 0.047 0.000 0.907 53 E CB 1.112 30.839 29.700 0.045 0.000 1.014 53 E HN -0.397 7.986 8.360 0.038 0.000 0.427 54 E N -1.869 118.358 120.200 0.045 0.000 2.363 54 E HA 0.169 4.507 4.350 -0.020 0.000 0.281 54 E C -1.485 175.058 176.600 -0.095 0.000 0.953 54 E CA -0.586 55.832 56.400 0.030 0.000 0.778 54 E CB 4.454 34.267 29.700 0.187 0.000 1.220 54 E HN 0.176 8.563 8.360 0.045 0.000 0.431 55 G N 2.157 110.619 108.800 -0.564 0.000 2.368 55 G HA2 0.136 3.334 3.960 -1.269 0.000 0.269 55 G HA3 0.136 3.842 3.960 -0.423 0.000 0.269 55 G C -2.757 171.286 174.900 -1.428 0.000 1.291 55 G CA 0.406 44.903 45.100 -1.004 0.000 0.903 55 G HN 0.124 7.998 8.290 -0.694 0.000 0.483 56 W N -1.556 119.273 121.300 -0.784 0.000 2.529 56 W HA 0.655 4.996 4.660 -0.532 0.000 0.321 56 W C -2.041 174.492 176.519 0.023 0.000 1.047 56 W CA -3.203 53.939 57.345 -0.339 0.000 1.216 56 W CB 0.985 30.479 29.460 0.057 0.000 1.357 56 W HN 0.095 8.030 8.180 -0.408 0.000 0.489 57 F N -0.270 119.769 119.950 0.148 0.000 2.538 57 F HA 0.552 5.151 4.527 0.119 0.000 0.325 57 F C -2.304 173.550 175.800 0.091 0.000 1.066 57 F CA -4.052 54.038 58.000 0.150 0.000 0.946 57 F CB 1.056 40.150 39.000 0.157 0.000 1.199 57 F HN -0.344 7.694 8.300 -0.437 0.000 0.473 58 P HA 0.024 4.115 4.420 -0.548 0.000 0.271 58 P C -0.464 176.813 177.300 -0.038 0.000 1.216 58 P CA -0.696 62.272 63.100 -0.221 0.000 0.771 58 P CB 0.369 31.752 31.700 -0.529 0.000 0.864 59 A N 3.531 126.088 122.820 -0.439 0.000 2.169 59 A HA -0.016 4.289 4.320 -0.025 0.000 0.212 59 A C 1.433 178.897 177.584 -0.200 0.000 1.153 59 A CA 1.926 53.709 52.037 -0.422 0.000 0.756 59 A CB -0.068 18.094 19.000 -1.396 0.000 0.813 59 A HN 0.373 8.056 8.150 -0.779 0.000 0.471 60 S N -2.561 113.034 115.700 -0.175 0.000 2.593 60 S HA -0.078 4.380 4.470 -0.020 0.000 0.217 60 S C -0.093 174.681 174.600 0.290 0.000 0.966 60 S CA 1.066 59.278 58.200 0.021 0.000 0.914 60 S CB 0.041 63.237 63.200 -0.005 0.000 0.776 60 S HN 0.014 8.083 8.310 -0.322 0.048 0.523 61 F N 0.398 120.297 119.950 -0.086 0.000 2.764 61 F HA 0.253 4.820 4.527 0.067 0.000 0.310 61 F C -1.968 173.864 175.800 0.054 0.000 1.124 61 F CA -2.092 55.916 58.000 0.014 0.000 1.252 61 F CB 1.177 40.153 39.000 -0.042 0.000 1.010 61 F HN -0.756 7.608 8.300 0.219 0.067 0.518 62 V N -6.040 113.953 119.914 0.133 0.000 2.925 62 V HA 0.517 4.763 4.120 -0.004 -0.127 0.311 62 V C -1.407 174.710 176.094 0.038 0.000 1.104 62 V CA -2.588 59.726 62.300 0.023 0.000 0.954 62 V CB 4.031 35.797 31.823 -0.094 0.000 1.022 62 V HN -0.946 7.250 8.190 0.124 0.068 0.427 63 R N 2.522 123.030 120.500 0.015 0.000 2.265 63 R HA 0.313 4.698 4.340 0.076 0.000 0.328 63 R C -0.674 175.684 176.300 0.096 0.000 0.969 63 R CA -2.199 53.939 56.100 0.064 0.000 0.832 63 R CB 1.004 31.341 30.300 0.061 0.000 1.139 63 R HN 0.488 8.626 8.270 -0.029 0.115 0.457 64 L N 3.950 125.247 121.223 0.123 0.000 2.483 64 L HA -0.260 4.107 4.340 0.045 0.000 0.276 64 L C 0.830 177.855 176.870 0.259 0.000 1.213 64 L CA 1.103 56.021 54.840 0.131 0.000 0.843 64 L CB 0.220 42.362 42.059 0.139 0.000 1.107 64 L HN 0.570 8.876 8.230 0.127 0.000 0.487 65 W N 1.998 123.303 121.300 0.008 0.000 2.480 65 W HA -0.098 4.554 4.660 -0.013 0.000 0.299 65 W C 2.090 178.609 176.519 -0.001 0.000 1.187 65 W CA 1.249 58.590 57.345 -0.006 0.000 1.347 65 W CB -0.191 29.261 29.460 -0.013 0.000 1.121 65 W HN 0.006 8.291 8.180 0.176 0.000 0.533 66 V N -4.743 115.317 119.914 0.245 0.000 3.226 66 V HA 0.048 4.238 4.120 0.117 0.000 0.385 66 V C -1.448 174.704 176.094 0.097 0.000 1.268 66 V CA -0.732 61.649 62.300 0.134 0.000 1.443 66 V CB -1.952 29.931 31.823 0.101 0.000 1.290 66 V HN -0.505 7.832 8.190 0.245 0.000 0.490 67 N N 2.295 121.058 118.700 0.105 0.000 2.530 67 N HA -0.002 4.785 4.740 0.079 0.000 0.277 67 N C 0.164 175.708 175.510 0.057 0.000 1.168 67 N CA 0.278 53.377 53.050 0.082 0.000 0.979 67 N CB 1.178 39.719 38.487 0.090 0.000 1.141 67 N HN -0.501 7.845 8.380 0.130 0.112 0.459 68 Q N 0.147 119.975 119.800 0.048 0.000 2.241 68 Q HA 0.074 4.433 4.340 0.031 0.000 0.296 68 Q C -1.385 174.634 176.000 0.032 0.000 0.889 68 Q CA -0.525 55.299 55.803 0.035 0.000 1.089 68 Q CB -0.252 28.505 28.738 0.031 0.000 1.195 68 Q HN 0.182 8.483 8.270 0.053 0.000 0.451 69 E N 0.719 120.940 120.200 0.035 0.000 2.336 69 E HA 0.077 4.442 4.350 0.026 0.000 0.267 69 E C -1.958 174.657 176.600 0.025 0.000 0.906 69 E CA -1.437 54.981 56.400 0.030 0.000 0.781 69 E CB 2.658 32.379 29.700 0.036 0.000 1.261 69 E HN -0.569 7.883 8.360 0.040 -0.068 0.436 70 D N 2.431 122.843 120.400 0.020 0.000 2.620 70 D HA 0.154 4.803 4.640 0.015 0.000 0.252 70 D C -0.967 175.342 176.300 0.014 0.000 1.207 70 D CA -0.449 53.560 54.000 0.015 0.000 0.884 70 D CB 0.830 41.636 40.800 0.009 0.000 1.262 70 D HN 0.017 8.398 8.370 0.019 0.000 0.552 71 E N 2.500 122.709 120.200 0.015 0.000 2.222 71 E HA 0.257 4.616 4.350 0.015 0.000 0.272 71 E C -0.445 176.161 176.600 0.011 0.000 0.982 71 E CA -0.812 55.597 56.400 0.015 0.000 0.842 71 E CB 1.352 31.064 29.700 0.020 0.000 1.144 71 E HN 0.320 8.688 8.360 0.015 0.000 0.397 72 V N 2.344 122.265 119.914 0.011 0.000 2.284 72 V HA 0.099 4.223 4.120 0.007 0.000 0.274 72 V C -0.616 175.485 176.094 0.012 0.000 1.023 72 V CA -0.145 62.161 62.300 0.009 0.000 0.808 72 V CB -0.365 31.462 31.823 0.007 0.000 1.035 72 V HN 0.097 8.295 8.190 0.012 0.000 0.445 73 E N 7.973 128.181 120.200 0.014 0.000 2.522 73 E HA 0.029 4.389 4.350 0.017 0.000 0.315 73 E C -1.155 175.457 176.600 0.021 0.000 0.917 73 E CA 0.524 56.935 56.400 0.020 0.000 0.796 73 E CB 1.779 31.496 29.700 0.027 0.000 1.323 73 E HN 0.115 8.482 8.360 0.011 0.000 0.397 74 E N 5.400 125.611 120.200 0.019 0.000 2.475 74 E HA 0.136 4.497 4.350 0.017 0.000 0.205 74 E C 0.290 176.905 176.600 0.025 0.000 0.822 74 E CA 0.007 56.418 56.400 0.017 0.000 1.240 74 E CB 0.517 30.222 29.700 0.007 0.000 1.222 74 E HN 0.622 8.992 8.360 0.017 0.000 0.581 75 G N 1.532 110.345 108.800 0.022 0.000 2.854 75 G HA2 -0.247 3.724 3.960 0.019 0.000 0.686 75 G HA3 -0.247 3.732 3.960 0.033 0.000 0.686 75 G C -1.067 173.845 174.900 0.019 0.000 1.202 75 G CA 0.192 45.306 45.100 0.024 0.000 0.878 75 G HN -0.050 8.248 8.290 0.018 0.003 0.583 76 S N 1.260 116.969 115.700 0.015 0.000 2.688 76 S HA -0.007 4.471 4.470 0.013 0.000 0.275 76 S C -0.262 174.345 174.600 0.011 0.000 1.175 76 S CA -0.114 58.093 58.200 0.012 0.000 0.818 76 S CB 1.451 64.656 63.200 0.008 0.000 1.157 76 S HN -0.263 8.056 8.310 0.014 0.000 0.482 77 G N 1.118 109.923 108.800 0.009 0.000 3.030 77 G HA2 -0.118 3.845 3.960 0.006 0.000 0.233 77 G HA3 -0.118 3.846 3.960 0.007 0.000 0.233 77 G C -1.636 173.269 174.900 0.008 0.000 1.091 77 G CA -0.728 44.376 45.100 0.007 0.000 1.113 77 G HN 0.107 8.402 8.290 0.008 0.000 0.556 78 P HA 0.015 4.441 4.420 0.011 0.000 0.215 78 P C -0.451 176.853 177.300 0.007 0.000 1.157 78 P CA 0.509 63.614 63.100 0.008 0.000 0.859 78 P CB 0.666 32.370 31.700 0.007 0.000 0.786 79 S N -2.334 113.369 115.700 0.005 0.000 2.643 79 S HA 0.073 4.545 4.470 0.004 0.000 0.266 79 S C -2.051 172.550 174.600 0.003 0.000 1.130 79 S CA -0.580 57.622 58.200 0.004 0.000 0.817 79 S CB 0.888 64.090 63.200 0.004 0.000 1.107 79 S HN -0.541 7.771 8.310 0.005 0.000 0.471 80 S N 0.006 115.708 115.700 0.002 0.000 2.592 80 S HA 0.254 4.725 4.470 0.002 0.000 0.275 80 S C -0.306 174.295 174.600 0.001 0.000 1.169 80 S CA 0.622 58.823 58.200 0.002 0.000 0.958 80 S CB 0.746 63.947 63.200 0.002 0.000 1.095 80 S HN 0.072 8.384 8.310 0.002 0.000 0.471 81 G N 0.000 108.801 108.800 0.001 0.000 0.000 81 G HA2 0.000 nan 3.960 nan 0.000 0.000 81 G HA3 0.000 3.960 3.960 0.001 0.000 0.000 81 G CA 0.000 45.101 45.100 0.001 0.000 0.000 81 G HN 0.000 8.291 8.290 0.001 0.000 0.000