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 1lmj_6_A DATA FIRST_RESID 3 DATA SEQUENCE TDIDEcRISP DLcGRGQcVN TPGDFEcKcD EGYESGFMMM KNcMDIDEcQ DATA SEQUENCE RDPLLcRGGV cHNTEGSYRc EcPPGHQLSP NISAcI 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 3 T HA 0.000 4.357 4.350 0.012 0.000 0.228 3 T C 0.000 174.711 174.700 0.019 0.000 1.109 3 T CA 0.000 62.109 62.100 0.015 0.000 1.349 3 T CB 0.000 68.878 68.868 0.016 0.000 0.612 4 D N 0.154 120.567 120.400 0.021 0.000 2.729 4 D HA 0.036 4.779 4.640 0.036 -0.081 0.140 4 D C -1.662 174.652 176.300 0.023 0.000 1.073 4 D CA 0.670 54.686 54.000 0.027 0.000 1.511 4 D CB 0.246 41.060 40.800 0.023 0.000 1.590 4 D HN 0.017 8.399 8.370 0.019 0.000 0.741 5 I N 2.790 123.376 120.570 0.027 0.000 2.970 5 I HA 0.084 4.257 4.170 0.004 0.000 0.310 5 I C -0.178 175.942 176.117 0.005 0.000 1.010 5 I CA -2.464 58.843 61.300 0.011 0.000 1.228 5 I CB 1.351 39.354 38.000 0.005 0.000 1.433 5 I HN -0.011 8.277 8.210 0.039 -0.054 0.573 6 D N 0.996 121.382 120.400 -0.023 0.000 2.084 6 D HA -0.287 4.346 4.640 -0.013 0.000 0.196 6 D C 1.554 177.798 176.300 -0.092 0.000 0.985 6 D CA 3.520 57.497 54.000 -0.039 0.000 0.826 6 D CB 0.367 41.138 40.800 -0.049 0.000 0.978 6 D HN 0.139 8.493 8.370 -0.028 0.000 0.456 7 E N -3.148 116.945 120.200 -0.177 0.000 4.540 7 E HA -0.389 3.708 4.350 -0.421 0.000 0.175 7 E C 1.822 178.093 176.600 -0.548 0.000 1.236 7 E CA 3.084 59.211 56.400 -0.455 0.000 2.396 7 E CB -1.645 27.723 29.700 -0.553 0.000 1.797 7 E HN 0.514 8.795 8.360 -0.131 0.000 0.437 8 c N -0.614 117.782 118.600 -0.341 0.000 2.422 8 c HA -0.157 4.249 4.570 -0.273 0.000 0.286 8 c C 2.312 176.314 174.090 -0.147 0.000 1.412 8 c CA 1.974 58.176 56.329 -0.212 0.000 1.786 8 c CB -1.424 41.047 42.510 -0.064 0.000 1.835 8 c HN 0.195 8.240 8.230 -0.217 0.055 0.533 9 R N 0.153 120.571 120.500 -0.136 0.000 2.115 9 R HA -0.140 4.160 4.340 -0.067 0.000 0.226 9 R C 2.030 178.273 176.300 -0.096 0.000 1.100 9 R CA 2.055 58.101 56.100 -0.090 0.000 0.980 9 R CB -0.670 29.587 30.300 -0.070 0.000 0.875 9 R HN 0.133 8.484 8.270 -0.153 -0.173 0.445 10 I N -2.229 118.258 120.570 -0.139 0.000 2.229 10 I HA -0.340 3.777 4.170 -0.088 0.000 0.250 10 I C 0.561 176.629 176.117 -0.081 0.000 1.096 10 I CA 2.422 63.652 61.300 -0.117 0.000 1.358 10 I CB -0.254 37.647 38.000 -0.165 0.000 1.047 10 I HN -0.546 7.424 8.210 -0.190 0.125 0.422 11 S N -4.603 111.047 115.700 -0.083 0.000 2.578 11 S HA 0.260 4.708 4.470 -0.036 0.000 0.272 11 S C -2.141 172.437 174.600 -0.038 0.000 1.145 11 S CA -1.618 56.554 58.200 -0.047 0.000 0.835 11 S CB 1.246 64.427 63.200 -0.031 0.000 1.104 11 S HN -0.752 7.467 8.310 -0.114 0.023 0.458 12 P HA 0.292 4.705 4.420 -0.013 0.000 0.239 12 P C -0.807 176.495 177.300 0.004 0.000 1.188 12 P CA 0.575 63.670 63.100 -0.009 0.000 0.794 12 P CB 0.580 32.276 31.700 -0.006 0.000 0.937 13 D N -3.227 117.179 120.400 0.009 0.000 2.559 13 D HA 0.177 4.833 4.640 0.027 0.000 0.234 13 D C 0.565 176.888 176.300 0.039 0.000 1.226 13 D CA -2.005 52.010 54.000 0.025 0.000 0.830 13 D CB -0.710 40.105 40.800 0.025 0.000 1.028 13 D HN -0.189 8.143 8.370 0.003 0.039 0.492 14 L N 0.930 122.172 121.223 0.032 0.000 2.051 14 L HA -0.439 3.929 4.340 0.046 0.000 0.214 14 L C 0.945 177.880 176.870 0.109 0.000 1.076 14 L CA 3.307 58.180 54.840 0.055 0.000 0.758 14 L CB 0.173 42.245 42.059 0.021 0.000 0.890 14 L HN -0.502 7.652 8.230 0.012 0.083 0.433 15 c N -3.324 115.338 118.600 0.103 0.000 2.539 15 c HA 0.058 4.876 4.570 0.140 -0.164 0.271 15 c C 1.697 175.850 174.090 0.105 0.000 1.412 15 c CA -0.028 56.369 56.329 0.114 0.000 1.729 15 c CB -2.603 39.963 42.510 0.094 0.000 1.739 15 c HN 0.055 8.321 8.230 0.081 0.013 0.570 16 G N 1.936 110.790 108.800 0.090 0.000 2.453 16 G HA2 -0.445 3.589 3.960 0.071 0.000 0.313 16 G HA3 -0.445 3.573 3.960 0.097 0.000 0.313 16 G C -1.631 173.334 174.900 0.108 0.000 0.948 16 G CA 1.943 47.097 45.100 0.090 0.000 0.846 16 G HN 0.712 8.803 8.290 0.079 0.247 0.512 17 R N -5.291 115.258 120.500 0.081 0.000 1.480 17 R HA -0.075 4.281 4.340 0.027 0.000 0.033 17 R C -1.208 175.091 176.300 -0.001 0.000 0.819 17 R CA 0.173 56.301 56.100 0.047 0.000 3.549 17 R CB -0.391 29.975 30.300 0.111 0.000 0.704 17 R HN -0.408 7.854 8.270 0.067 0.048 0.583 18 G N -1.368 107.451 108.800 0.033 0.000 2.783 18 G HA2 0.104 4.056 3.960 -0.022 0.000 0.182 18 G HA3 0.104 4.140 3.960 0.038 -0.054 0.182 18 G C -0.971 173.946 174.900 0.028 0.000 1.516 18 G CA -0.727 44.384 45.100 0.017 0.000 1.079 18 G HN 0.021 8.250 8.290 0.075 0.107 0.573 19 Q N -1.846 117.979 119.800 0.041 0.000 2.444 19 Q HA 0.225 4.590 4.340 0.042 0.000 0.251 19 Q C -1.003 175.041 176.000 0.073 0.000 0.939 19 Q CA -1.458 54.371 55.803 0.045 0.000 0.740 19 Q CB 1.892 30.646 28.738 0.027 0.000 1.308 19 Q HN -0.487 7.777 8.270 0.045 0.034 0.461 20 c N 4.326 122.985 118.600 0.098 0.000 2.665 20 c HA -0.185 4.633 4.570 0.214 -0.120 0.416 20 c C -0.464 173.708 174.090 0.137 0.000 1.305 20 c CA 0.944 57.371 56.329 0.163 0.000 1.903 20 c CB -0.697 41.904 42.510 0.152 0.000 2.704 20 c HN 0.525 8.803 8.230 0.081 0.000 0.629 21 V N 6.061 126.091 119.914 0.193 0.000 3.102 21 V HA 0.236 4.414 4.120 0.096 0.000 0.312 21 V C -1.955 174.249 176.094 0.184 0.000 1.135 21 V CA -2.500 59.882 62.300 0.136 0.000 1.022 21 V CB 4.378 36.254 31.823 0.088 0.000 1.056 21 V HN 1.045 9.297 8.190 0.287 0.110 0.436 22 N N 1.376 120.147 118.700 0.118 0.000 2.492 22 N HA 0.309 5.288 4.740 0.176 -0.133 0.289 22 N C -0.931 174.639 175.510 0.099 0.000 1.133 22 N CA -0.527 52.594 53.050 0.119 0.000 0.961 22 N CB 1.854 40.381 38.487 0.067 0.000 1.186 22 N HN 0.136 8.565 8.380 0.083 0.000 0.493 23 T N -0.900 113.717 114.554 0.106 0.000 2.932 23 T HA 0.439 4.819 4.350 0.049 0.000 0.318 23 T C -2.604 172.132 174.700 0.061 0.000 1.265 23 T CA -3.058 59.083 62.100 0.067 0.000 1.036 23 T CB 1.673 70.570 68.868 0.049 0.000 1.209 23 T HN 0.002 8.323 8.240 0.134 0.000 0.484 24 P HA -0.200 4.239 4.420 0.032 0.000 0.255 24 P C 0.683 178.005 177.300 0.036 0.000 1.173 24 P CA 1.226 64.345 63.100 0.032 0.000 0.780 24 P CB -0.949 30.764 31.700 0.021 0.000 0.758 25 G N 4.000 112.825 108.800 0.042 0.000 2.356 25 G HA2 -0.505 3.483 3.960 0.047 0.000 0.296 25 G HA3 -0.505 3.476 3.960 0.034 0.000 0.296 25 G C -1.503 173.435 174.900 0.063 0.000 1.022 25 G CA 0.468 45.595 45.100 0.046 0.000 0.961 25 G HN 0.344 8.658 8.290 0.041 0.000 0.510 26 D N -2.338 118.122 120.400 0.099 0.000 3.035 26 D HA 0.074 4.830 4.640 0.194 0.000 0.341 26 D C -2.621 173.828 176.300 0.248 0.000 1.425 26 D CA -0.050 54.036 54.000 0.143 0.000 0.767 26 D CB 2.071 42.896 40.800 0.042 0.000 1.360 26 D HN -0.185 8.331 8.370 0.101 -0.086 0.469 27 F N -4.898 115.057 119.950 0.008 0.000 2.672 27 F HA 0.284 4.927 4.527 0.009 -0.111 0.311 27 F C -3.054 172.753 175.800 0.012 0.000 1.113 27 F CA -0.781 57.224 58.000 0.010 0.000 0.996 27 F CB 3.022 42.028 39.000 0.010 0.000 1.286 27 F HN -0.086 8.187 8.300 -0.044 0.000 0.441 28 E N -1.134 119.024 120.200 -0.071 0.000 2.450 28 E HA 0.468 4.595 4.350 -0.372 0.000 0.248 28 E C -2.201 174.409 176.600 0.017 0.000 0.930 28 E CA -1.970 54.336 56.400 -0.157 0.000 0.854 28 E CB 2.576 32.235 29.700 -0.069 0.000 1.355 28 E HN -0.262 8.172 8.360 0.124 0.000 0.402 29 c N -2.215 116.390 118.600 0.007 0.000 3.236 29 c HA 0.305 5.075 4.570 0.112 -0.133 0.312 29 c C -1.056 173.060 174.090 0.044 0.000 1.374 29 c CA -0.994 55.375 56.329 0.067 0.000 1.455 29 c CB 3.770 46.330 42.510 0.083 0.000 1.834 29 c HN 0.388 8.598 8.230 -0.034 0.000 0.460 30 K N 2.570 122.999 120.400 0.049 0.000 2.562 30 K HA 0.236 4.571 4.320 0.026 0.000 0.206 30 K C -0.930 175.686 176.600 0.025 0.000 1.033 30 K CA -1.689 54.616 56.287 0.031 0.000 1.029 30 K CB -1.535 30.979 32.500 0.024 0.000 1.393 30 K HN 0.014 8.261 8.250 0.062 0.040 0.539 31 c N 4.001 122.621 118.600 0.034 0.000 2.745 31 c HA -0.154 4.440 4.570 0.040 0.000 0.387 31 c C 0.824 174.903 174.090 -0.019 0.000 1.312 31 c CA 1.536 57.886 56.329 0.036 0.000 2.204 31 c CB 0.035 42.597 42.510 0.088 0.000 2.686 31 c HN 0.693 8.947 8.230 0.039 0.000 0.705 32 D N 2.091 122.431 120.400 -0.101 0.000 2.049 32 D HA -0.252 4.308 4.640 -0.134 0.000 0.233 32 D C 0.365 176.616 176.300 -0.083 0.000 0.994 32 D CA 2.629 56.526 54.000 -0.172 0.000 0.925 32 D CB 1.144 41.682 40.800 -0.437 0.000 1.146 32 D HN -0.019 8.276 8.370 -0.126 0.000 0.472 33 E N -3.301 116.863 120.200 -0.061 0.000 2.701 33 E HA 0.137 4.495 4.350 0.013 0.000 0.201 33 E C -0.207 176.442 176.600 0.082 0.000 0.961 33 E CA 0.331 56.738 56.400 0.011 0.000 1.659 33 E CB 1.867 31.566 29.700 -0.002 0.000 1.970 33 E HN 0.104 8.393 8.360 -0.118 0.000 1.021 34 G N -0.499 108.402 108.800 0.169 0.000 3.651 34 G HA2 0.143 4.191 3.960 0.147 0.000 0.279 34 G HA3 0.143 4.240 3.960 0.229 0.000 0.279 34 G C -1.377 173.728 174.900 0.342 0.000 1.024 34 G CA -0.209 45.029 45.100 0.230 0.000 0.813 34 G HN -0.006 8.375 8.290 0.153 0.000 0.518 35 Y N -1.860 118.439 120.300 -0.001 0.000 2.519 35 Y HA 0.045 4.547 4.550 -0.033 0.027 0.324 35 Y C -1.225 174.676 175.900 0.003 0.000 1.214 35 Y CA -2.312 55.782 58.100 -0.011 0.000 1.260 35 Y CB 2.550 41.008 38.460 -0.004 0.000 1.311 35 Y HN -0.562 7.869 8.280 0.359 0.064 0.505 36 E N 0.454 120.735 120.200 0.135 0.000 2.222 36 E HA 0.282 4.701 4.350 0.114 0.000 0.267 36 E C -0.871 175.808 176.600 0.131 0.000 0.884 36 E CA -1.315 55.157 56.400 0.119 0.000 0.764 36 E CB 2.683 32.463 29.700 0.133 0.000 1.169 36 E HN -0.102 8.244 8.360 0.068 0.054 0.413 37 S N 5.536 121.298 115.700 0.104 0.000 2.681 37 S HA 0.172 4.839 4.470 0.109 -0.132 0.313 37 S C 0.007 174.650 174.600 0.071 0.000 1.137 37 S CA -0.323 57.928 58.200 0.085 0.000 1.045 37 S CB -0.765 62.462 63.200 0.045 0.000 1.208 37 S HN 0.583 8.946 8.310 0.087 0.000 0.523 38 G N 5.610 114.475 108.800 0.108 0.000 2.851 38 G HA2 -0.333 3.788 3.960 0.113 0.000 0.272 38 G HA3 -0.333 3.655 3.960 0.046 0.000 0.272 38 G C -1.053 173.922 174.900 0.124 0.000 1.100 38 G CA 0.019 45.177 45.100 0.097 0.000 1.197 38 G HN 0.980 9.260 8.290 0.129 0.087 0.561 39 F N 1.223 121.174 119.950 0.002 0.000 2.365 39 F HA -0.147 4.625 4.527 -0.014 -0.253 0.300 39 F C 0.167 175.961 175.800 -0.009 0.000 1.090 39 F CA 1.406 59.400 58.000 -0.010 0.000 1.408 39 F CB 0.510 39.498 39.000 -0.019 0.000 1.060 39 F HN 0.356 8.827 8.300 0.284 0.000 0.534 40 M N -8.977 110.615 119.600 -0.013 0.000 1.992 40 M HA -0.166 4.252 4.480 -0.103 0.000 0.352 40 M C -0.811 175.490 176.300 0.002 0.000 1.075 40 M CA 0.778 56.026 55.300 -0.087 0.000 1.069 40 M CB -0.910 31.562 32.600 -0.213 0.000 2.188 40 M HN -0.542 7.761 8.290 0.094 0.043 0.898 41 M N 0.186 119.824 119.600 0.064 0.000 2.175 41 M HA -0.189 4.320 4.480 0.049 0.000 0.264 41 M C 0.284 176.623 176.300 0.065 0.000 1.063 41 M CA 2.746 58.085 55.300 0.066 0.000 1.119 41 M CB -0.075 32.578 32.600 0.087 0.000 1.377 41 M HN 0.201 8.558 8.290 0.112 0.000 0.415 42 M N -7.528 112.120 119.600 0.080 0.000 1.395 42 M HA 0.007 4.540 4.480 0.088 0.000 0.505 42 M C -1.273 175.101 176.300 0.125 0.000 2.221 42 M CA 0.701 56.063 55.300 0.103 0.000 0.527 42 M CB 0.633 33.303 32.600 0.117 0.000 3.840 42 M HN -0.693 7.634 8.290 0.086 0.014 0.652 43 K N -0.800 119.699 120.400 0.165 0.000 3.253 43 K HA 0.244 4.677 4.320 0.086 -0.062 0.171 43 K C -2.538 174.166 176.600 0.174 0.000 1.035 43 K CA -0.119 56.266 56.287 0.164 0.000 1.013 43 K CB 0.970 33.634 32.500 0.274 0.000 0.674 43 K HN 0.178 8.525 8.250 0.162 0.000 0.407 44 N N -2.248 116.538 118.700 0.144 0.000 2.413 44 N HA 0.396 5.387 4.740 0.139 -0.167 0.266 44 N C -1.422 174.170 175.510 0.138 0.000 1.238 44 N CA -0.958 52.173 53.050 0.134 0.000 0.972 44 N CB 1.947 40.502 38.487 0.113 0.000 1.210 44 N HN -0.360 8.101 8.380 0.135 0.000 0.547 45 c N 2.262 120.955 118.600 0.155 0.000 2.271 45 c HA 0.707 5.562 4.570 0.188 -0.172 0.323 45 c C -0.866 173.412 174.090 0.313 0.000 1.245 45 c CA -1.054 55.405 56.329 0.217 0.000 1.548 45 c CB -0.706 41.924 42.510 0.199 0.000 2.214 45 c HN 0.251 8.522 8.230 0.147 0.047 0.477 46 M N 7.250 126.919 119.600 0.114 0.000 2.206 46 M HA 0.349 4.558 4.480 -0.451 0.000 0.272 46 M C -1.212 174.677 176.300 -0.685 0.000 1.012 46 M CA -1.047 54.060 55.300 -0.321 0.000 0.986 46 M CB 4.036 36.509 32.600 -0.212 0.000 1.740 46 M HN 0.129 8.526 8.290 0.092 -0.053 0.472 47 D N 2.903 122.304 120.400 -1.665 0.000 6.956 47 D HA -0.437 4.046 4.640 -0.553 -0.175 0.144 47 D C 0.217 176.262 176.300 -0.425 0.000 1.168 47 D CA 1.191 54.661 54.000 -0.882 0.000 0.780 47 D CB -1.307 39.079 40.800 -0.690 0.000 1.512 47 D HN 0.217 6.456 8.370 -3.552 0.000 0.872 48 I N -3.548 116.908 120.570 -0.190 0.000 3.624 48 I HA -0.300 3.764 4.170 -0.176 0.000 0.226 48 I C 0.679 176.678 176.117 -0.196 0.000 1.359 48 I CA 0.808 62.021 61.300 -0.145 0.000 1.076 48 I CB 0.044 38.037 38.000 -0.012 0.000 1.508 48 I HN 0.485 8.588 8.210 -0.059 0.072 0.814 49 D N 0.506 120.838 120.400 -0.113 0.000 2.639 49 D HA 0.092 4.640 4.640 -0.154 0.000 0.233 49 D C 0.275 176.513 176.300 -0.103 0.000 1.161 49 D CA -1.584 52.359 54.000 -0.095 0.000 1.003 49 D CB -1.632 39.194 40.800 0.044 0.000 1.034 49 D HN 0.131 8.489 8.370 -0.019 0.000 0.514 50 E N 2.305 122.417 120.200 -0.148 0.000 2.233 50 E HA -0.373 3.832 4.350 -0.242 0.000 0.199 50 E C 1.370 177.709 176.600 -0.436 0.000 1.004 50 E CA 3.337 59.553 56.400 -0.307 0.000 0.819 50 E CB -0.317 29.171 29.700 -0.353 0.000 0.738 50 E HN -0.140 8.112 8.360 -0.113 0.040 0.478 51 c N -4.333 114.105 118.600 -0.271 0.000 2.472 51 c HA -0.063 4.333 4.570 -0.290 0.000 0.278 51 c C 0.587 174.596 174.090 -0.136 0.000 1.447 51 c CA 0.504 56.708 56.329 -0.208 0.000 1.773 51 c CB -1.818 40.629 42.510 -0.105 0.000 1.793 51 c HN -0.545 7.626 8.230 -0.183 -0.051 0.544 52 Q N -3.126 116.611 119.800 -0.105 0.000 2.322 52 Q HA 0.073 4.382 4.340 -0.051 0.000 0.250 52 Q C 1.090 177.054 176.000 -0.060 0.000 0.853 52 Q CA 0.238 56.009 55.803 -0.053 0.000 0.951 52 Q CB 1.520 30.261 28.738 0.004 0.000 1.114 52 Q HN 0.304 8.370 8.270 -0.116 0.135 0.523 53 R N -0.114 120.333 120.500 -0.088 0.000 2.139 53 R HA -0.232 4.086 4.340 -0.037 0.000 0.243 53 R C -0.374 175.884 176.300 -0.071 0.000 1.145 53 R CA 2.289 58.346 56.100 -0.072 0.000 0.976 53 R CB 0.330 30.576 30.300 -0.090 0.000 0.866 53 R HN -0.367 7.734 8.270 -0.119 0.098 0.449 54 D N -4.547 115.793 120.400 -0.101 0.000 2.738 54 D HA 0.374 4.985 4.640 -0.048 0.000 0.237 54 D C -1.641 174.621 176.300 -0.063 0.000 1.123 54 D CA -2.748 51.209 54.000 -0.073 0.000 0.856 54 D CB 3.137 43.891 40.800 -0.076 0.000 1.552 54 D HN -0.791 7.466 8.370 -0.143 0.026 0.480 55 P HA 0.043 4.444 4.420 -0.032 0.000 0.245 55 P C -1.055 176.231 177.300 -0.023 0.000 1.206 55 P CA 0.647 63.729 63.100 -0.029 0.000 0.781 55 P CB 0.880 32.568 31.700 -0.019 0.000 0.994 56 L N -2.484 118.727 121.223 -0.021 0.000 2.701 56 L HA 0.226 4.564 4.340 -0.004 0.000 0.238 56 L C -0.120 176.748 176.870 -0.004 0.000 1.106 56 L CA -0.425 54.410 54.840 -0.007 0.000 0.898 56 L CB 0.491 42.551 42.059 0.001 0.000 1.188 56 L HN -0.486 7.660 8.230 -0.027 0.068 0.508 57 L N 0.563 121.768 121.223 -0.030 0.000 2.628 57 L HA -0.361 3.892 4.340 0.031 0.106 0.274 57 L C -0.329 176.543 176.870 0.002 0.000 1.209 57 L CA 1.973 56.792 54.840 -0.036 0.000 0.930 57 L CB -0.068 41.868 42.059 -0.205 0.000 1.183 57 L HN -0.313 7.772 8.230 -0.051 0.115 0.492 58 c N 1.526 120.171 118.600 0.075 0.000 4.167 58 c HA -0.393 4.219 4.570 0.070 0.000 0.293 58 c C 2.016 176.119 174.090 0.022 0.000 1.489 58 c CA 1.034 57.397 56.329 0.057 0.000 2.041 58 c CB -3.383 39.155 42.510 0.046 0.000 1.287 58 c HN 0.605 8.910 8.230 0.126 0.000 0.791 59 R N 1.757 122.268 120.500 0.019 0.000 2.249 59 R HA -0.246 4.095 4.340 0.002 0.000 0.230 59 R C 0.705 177.019 176.300 0.023 0.000 1.121 59 R CA 2.208 58.316 56.100 0.013 0.000 0.997 59 R CB -0.092 30.214 30.300 0.011 0.000 0.867 59 R HN 0.277 8.412 8.270 0.024 0.149 0.465 60 G N -5.433 103.391 108.800 0.039 0.000 3.969 60 G HA2 0.315 4.302 3.960 0.044 0.000 0.291 60 G HA3 0.315 4.325 3.960 0.083 0.000 0.291 60 G C -1.625 173.313 174.900 0.063 0.000 1.016 60 G CA -0.595 44.540 45.100 0.058 0.000 0.819 60 G HN 0.142 8.394 8.290 0.042 0.063 0.493 61 G N -0.302 108.521 108.800 0.038 0.000 3.255 61 G HA2 0.568 4.550 3.960 0.037 0.000 0.161 61 G HA3 0.568 4.639 3.960 0.039 -0.087 0.161 61 G C -2.126 172.764 174.900 -0.016 0.000 1.173 61 G CA 0.353 45.470 45.100 0.028 0.000 1.106 61 G HN -0.249 7.932 8.290 0.026 0.124 0.650 62 V N 0.119 119.992 119.914 -0.068 0.000 2.760 62 V HA 0.276 4.309 4.120 -0.145 0.000 0.309 62 V C -1.926 173.971 176.094 -0.327 0.000 1.077 62 V CA -1.281 60.890 62.300 -0.215 0.000 0.910 62 V CB 4.369 36.014 31.823 -0.297 0.000 1.008 62 V HN 0.381 8.512 8.190 -0.042 0.034 0.424 63 c N 8.214 126.659 118.600 -0.258 0.000 2.206 63 c HA 0.393 4.989 4.570 0.043 0.000 0.324 63 c C 0.477 174.491 174.090 -0.128 0.000 1.120 63 c CA -2.012 54.260 56.329 -0.095 0.000 1.546 63 c CB -1.654 40.842 42.510 -0.024 0.000 2.023 63 c HN 0.831 8.939 8.230 -0.204 0.000 0.448 64 H N 9.483 128.632 119.070 0.132 0.000 2.768 64 H HA -0.044 4.545 4.556 0.055 0.000 0.219 64 H C -0.613 174.773 175.328 0.096 0.000 1.898 64 H CA -1.953 54.142 56.048 0.078 0.000 1.313 64 H CB -1.870 27.916 29.762 0.040 0.000 1.701 64 H HN 0.949 9.049 8.280 -0.130 0.102 0.534 65 N N 3.965 122.769 118.700 0.172 0.000 2.315 65 N HA -0.406 4.479 4.740 0.242 0.000 0.270 65 N C -0.285 175.273 175.510 0.080 0.000 1.329 65 N CA 1.395 54.526 53.050 0.136 0.000 0.860 65 N CB -0.143 38.360 38.487 0.026 0.000 1.095 65 N HN -0.376 8.005 8.380 0.118 0.070 0.487 66 T N 4.474 119.077 114.554 0.082 0.000 2.797 66 T HA 0.183 4.543 4.350 0.016 0.000 0.267 66 T C -0.791 173.906 174.700 -0.006 0.000 0.986 66 T CA -1.445 60.676 62.100 0.034 0.000 0.999 66 T CB 1.899 70.794 68.868 0.045 0.000 1.508 66 T HN 0.293 8.513 8.240 0.132 0.099 0.595 67 E N 0.632 120.835 120.200 0.006 0.000 2.152 67 E HA -0.092 4.171 4.350 -0.144 0.000 0.285 67 E C 0.623 177.328 176.600 0.175 0.000 1.043 67 E CA 0.738 57.145 56.400 0.012 0.000 0.839 67 E CB -0.046 29.689 29.700 0.058 0.000 1.069 67 E HN 0.073 8.446 8.360 0.022 0.000 0.399 68 G N 4.103 113.083 108.800 0.300 0.000 2.160 68 G HA2 -0.324 3.955 3.960 0.531 0.000 0.251 68 G HA3 -0.324 3.855 3.960 0.365 0.000 0.251 68 G C -0.683 174.328 174.900 0.185 0.000 1.008 68 G CA 0.697 46.029 45.100 0.387 0.000 0.724 68 G HN 0.509 8.843 8.290 0.073 0.000 0.514 69 S N -2.239 113.549 115.700 0.146 0.000 2.692 69 S HA 0.053 4.633 4.470 0.183 0.000 0.266 69 S C -2.656 172.056 174.600 0.188 0.000 1.012 69 S CA -0.730 57.558 58.200 0.147 0.000 0.903 69 S CB 1.166 64.415 63.200 0.082 0.000 1.164 69 S HN -0.892 7.458 8.310 0.119 0.032 0.472 70 Y N -1.209 119.103 120.300 0.021 0.000 2.534 70 Y HA 0.297 4.952 4.550 0.024 -0.090 0.345 70 Y C -2.063 173.860 175.900 0.039 0.000 1.031 70 Y CA -2.232 55.881 58.100 0.022 0.000 1.022 70 Y CB 3.690 42.152 38.460 0.003 0.000 1.292 70 Y HN 0.143 8.503 8.280 0.132 0.000 0.459 71 R N 1.997 122.460 120.500 -0.061 0.000 2.246 71 R HA 0.349 4.513 4.340 -0.294 0.000 0.332 71 R C -1.492 174.799 176.300 -0.015 0.000 0.974 71 R CA -2.731 53.305 56.100 -0.106 0.000 0.837 71 R CB -0.715 29.630 30.300 0.075 0.000 1.145 71 R HN -0.282 7.963 8.270 0.161 0.121 0.467 72 c N 5.661 124.151 118.600 -0.185 0.000 2.452 72 c HA 0.729 5.563 4.570 0.046 -0.237 0.379 72 c C 0.107 174.215 174.090 0.029 0.000 1.275 72 c CA -0.985 55.336 56.329 -0.013 0.000 2.056 72 c CB 0.709 43.233 42.510 0.024 0.000 2.506 72 c HN 0.781 8.779 8.230 -0.387 0.000 0.560 73 E N 5.224 125.445 120.200 0.036 0.000 2.274 73 E HA 0.273 4.672 4.350 0.082 0.000 0.269 73 E C -1.126 175.514 176.600 0.067 0.000 0.891 73 E CA -0.971 55.485 56.400 0.092 0.000 0.784 73 E CB 3.805 33.657 29.700 0.254 0.000 1.225 73 E HN 0.494 8.732 8.360 -0.029 0.105 0.412 74 c N 4.410 123.057 118.600 0.078 0.000 2.464 74 c HA 0.210 4.829 4.570 0.081 0.000 0.278 74 c C -0.542 173.591 174.090 0.072 0.000 1.375 74 c CA 0.528 56.912 56.329 0.091 0.000 1.761 74 c CB -1.850 40.754 42.510 0.156 0.000 1.944 74 c HN 0.722 9.077 8.230 0.078 -0.079 0.509 75 P HA 0.151 4.493 4.420 0.092 0.133 0.275 75 P C -1.628 175.720 177.300 0.079 0.000 1.270 75 P CA -1.386 61.762 63.100 0.079 0.000 0.791 75 P CB -1.449 30.292 31.700 0.067 0.000 1.089 76 P HA -0.294 4.153 4.420 0.046 0.000 0.219 76 P C 1.305 178.647 177.300 0.070 0.000 1.149 76 P CA 2.130 65.262 63.100 0.053 0.000 0.835 76 P CB -0.208 31.511 31.700 0.031 0.000 0.778 77 G N -3.063 105.778 108.800 0.069 0.000 2.681 77 G HA2 -0.226 3.765 3.960 0.051 0.000 0.224 77 G HA3 -0.226 3.767 3.960 0.055 0.000 0.224 77 G C -0.313 174.660 174.900 0.123 0.000 1.100 77 G CA 0.998 46.139 45.100 0.069 0.000 0.743 77 G HN 0.376 8.645 8.290 0.059 0.056 0.612 78 H N 0.268 119.344 119.070 0.010 0.000 3.483 78 H HA 0.060 4.621 4.556 0.007 0.000 0.110 78 H C -0.817 174.516 175.328 0.007 0.000 1.563 78 H CA -0.843 55.210 56.048 0.009 0.000 1.592 78 H CB 1.786 31.554 29.762 0.010 0.000 0.828 78 H HN -0.418 7.939 8.280 0.194 0.039 0.727 79 Q N -0.682 118.996 119.800 -0.204 0.000 3.394 79 Q HA 0.141 4.431 4.340 -0.082 0.000 0.285 79 Q C -1.773 174.129 176.000 -0.163 0.000 0.866 79 Q CA -0.893 54.793 55.803 -0.196 0.000 0.844 79 Q CB 1.035 29.617 28.738 -0.259 0.000 1.472 79 Q HN 0.175 8.165 8.270 -0.466 0.000 0.401 80 L N 2.169 123.354 121.223 -0.063 0.000 2.276 80 L HA 0.155 4.469 4.340 -0.043 0.000 0.286 80 L C -0.786 176.067 176.870 -0.028 0.000 1.061 80 L CA -1.228 53.593 54.840 -0.031 0.000 0.807 80 L CB 0.837 42.903 42.059 0.011 0.000 1.177 80 L HN -0.067 8.148 8.230 -0.025 0.000 0.429 81 S N 6.750 122.438 115.700 -0.020 0.000 2.546 81 S HA 0.015 4.472 4.470 -0.023 0.000 0.290 81 S C -0.321 174.262 174.600 -0.029 0.000 1.290 81 S CA -0.680 57.512 58.200 -0.014 0.000 1.069 81 S CB 0.610 63.815 63.200 0.008 0.000 0.846 81 S HN -0.250 8.051 8.310 -0.015 0.000 0.495 82 P HA -0.199 4.165 4.420 -0.093 0.000 0.216 82 P C -0.841 176.372 177.300 -0.144 0.000 1.157 82 P CA 2.030 65.081 63.100 -0.081 0.000 0.880 82 P CB 0.320 31.988 31.700 -0.053 0.000 0.791 83 N N -7.953 110.710 118.700 -0.060 0.000 2.423 83 N HA 0.020 4.688 4.740 -0.120 0.000 0.262 83 N C -0.548 175.049 175.510 0.145 0.000 1.467 83 N CA -0.019 53.031 53.050 -0.000 0.000 0.847 83 N CB 0.920 39.405 38.487 -0.005 0.000 1.394 83 N HN -0.377 7.988 8.380 -0.019 0.005 0.495 84 I N -0.406 120.229 120.570 0.108 0.000 3.783 84 I HA 0.000 4.222 4.170 0.087 0.000 0.310 84 I C -0.941 175.242 176.117 0.110 0.000 1.274 84 I CA -0.862 60.492 61.300 0.091 0.000 1.294 84 I CB 0.551 38.577 38.000 0.043 0.000 1.051 84 I HN 0.299 8.551 8.210 0.070 0.000 0.435 85 S N -1.875 113.935 115.700 0.183 0.000 3.644 85 S HA -0.328 4.285 4.470 0.240 0.000 0.584 85 S C -1.591 173.052 174.600 0.070 0.000 0.658 85 S CA 1.074 59.364 58.200 0.150 0.000 1.414 85 S CB -2.217 61.016 63.200 0.055 0.000 0.901 85 S HN -0.517 7.889 8.310 0.233 0.044 0.867 86 A N -0.730 122.129 122.820 0.065 0.000 0.819 86 A HA -0.074 4.404 4.320 0.031 -0.139 0.183 86 A C -0.859 176.732 177.584 0.011 0.000 0.914 86 A CA -0.500 51.555 52.037 0.031 0.000 0.543 86 A CB 0.198 19.209 19.000 0.017 0.000 0.382 86 A HN -0.381 7.823 8.150 0.091 0.000 0.329 87 c N 2.073 120.681 118.600 0.014 0.000 2.700 87 c HA 0.006 4.645 4.570 -0.043 -0.095 0.397 87 c C -0.272 173.755 174.090 -0.105 0.000 1.301 87 c CA 0.489 56.804 56.329 -0.024 0.000 2.219 87 c CB -0.727 41.815 42.510 0.054 0.000 2.699 87 c HN 0.540 8.790 8.230 0.034 0.000 0.669 88 I N 0.000 120.381 120.570 -0.315 0.000 2.984 88 I HA 0.000 4.044 4.170 -0.209 0.000 0.288 88 I CA 0.000 61.054 61.300 -0.410 0.000 1.566 88 I CB 0.000 37.856 38.000 -0.240 0.000 1.214 88 I HN 0.000 7.848 8.210 -0.357 0.147 0.494