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 1yic_1_A DATA FIRST_RESID -5 DATA SEQUENCE TEFKAXGSAK KGATLFKTRC LQCHTVEKGG PHKVGPNLHG IFGRHSGQAE DATA SEQUENCE GYSYTDANIK KNVLWDENNM SEYLTNPXKY IPGTKMAFGG LKKEKDRNDL DATA SEQUENCE ITYLKKASE 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 -5 T HA 0.000 4.390 4.350 0.067 0.000 0.228 -5 T C 0.000 174.748 174.700 0.080 0.000 1.109 -5 T CA 0.000 62.145 62.100 0.076 0.000 1.349 -5 T CB 0.000 68.925 68.868 0.096 0.000 0.612 -4 E N 2.909 123.163 120.200 0.091 0.000 2.317 -4 E HA 0.238 4.648 4.350 0.100 0.000 0.270 -4 E C -0.542 176.132 176.600 0.123 0.000 0.899 -4 E CA -0.369 56.082 56.400 0.085 0.000 0.814 -4 E CB 1.488 31.207 29.700 0.033 0.000 1.296 -4 E HN 0.139 8.560 8.360 0.101 0.000 0.404 -3 F N 6.919 126.897 119.950 0.046 0.000 2.009 -3 F HA -0.128 4.436 4.527 0.061 0.000 0.293 -3 F C 0.432 176.256 175.800 0.040 0.000 1.156 -3 F CA 1.118 59.149 58.000 0.052 0.000 1.168 -3 F CB 1.046 40.081 39.000 0.058 0.000 0.981 -3 F HN 0.400 8.858 8.300 0.264 0.000 0.475 -2 K N -2.740 117.245 120.400 -0.692 0.000 7.484 -2 K HA -0.365 3.650 4.320 -0.509 0.000 0.590 -2 K C -1.697 174.050 176.600 -1.421 0.000 2.588 -2 K CA -0.013 55.810 56.287 -0.772 0.000 2.018 -2 K CB 0.644 32.933 32.500 -0.352 0.000 2.133 -2 K HN 0.036 8.122 8.250 -0.273 0.000 0.239 2 S N 1.664 117.362 115.700 -0.003 0.000 2.721 2 S HA 0.313 4.789 4.470 0.010 0.000 0.264 2 S C -0.125 174.502 174.600 0.045 0.000 1.161 2 S CA -0.744 57.464 58.200 0.014 0.000 1.113 2 S CB 1.763 64.968 63.200 0.008 0.000 1.079 2 S HN -0.074 8.238 8.310 0.003 0.000 0.479 3 A N 8.075 130.933 122.820 0.062 0.000 1.862 3 A HA -0.371 4.274 4.320 0.154 -0.233 0.217 3 A C 0.917 178.568 177.584 0.112 0.000 1.251 3 A CA 2.659 54.766 52.037 0.116 0.000 0.673 3 A CB -0.131 18.936 19.000 0.111 0.000 0.843 3 A HN 0.637 8.813 8.150 0.044 0.000 0.458 4 K N -2.984 117.469 120.400 0.088 0.000 3.765 4 K HA -0.512 3.847 4.320 0.064 0.000 0.216 4 K C 2.178 178.810 176.600 0.052 0.000 0.731 4 K CA 2.689 59.014 56.287 0.063 0.000 0.732 4 K CB -1.909 30.614 32.500 0.039 0.000 0.745 4 K HN -0.007 8.290 8.250 0.079 0.000 0.814 5 K N 2.532 122.953 120.400 0.036 0.000 2.059 5 K HA -0.412 3.913 4.320 0.008 0.000 0.212 5 K C 2.141 178.738 176.600 -0.003 0.000 1.050 5 K CA 2.872 59.169 56.287 0.017 0.000 0.927 5 K CB -0.443 32.071 32.500 0.022 0.000 0.714 5 K HN 0.081 8.353 8.250 0.038 0.000 0.447 6 G N -2.351 106.468 108.800 0.032 0.000 2.597 6 G HA2 -0.443 3.533 3.960 0.027 0.000 0.222 6 G HA3 -0.443 3.778 3.960 0.179 -0.153 0.222 6 G C 0.636 175.324 174.900 -0.353 0.000 1.135 6 G CA 2.256 47.364 45.100 0.013 0.000 0.759 6 G HN 0.413 8.666 8.290 0.070 0.079 0.595 7 A N 1.136 123.811 122.820 -0.242 0.000 1.841 7 A HA -0.382 3.339 4.320 -0.997 0.000 0.216 7 A C 1.715 179.143 177.584 -0.260 0.000 1.199 7 A CA 3.323 55.145 52.037 -0.359 0.000 0.621 7 A CB -0.864 18.158 19.000 0.037 0.000 0.835 7 A HN 0.280 8.283 8.150 -0.004 0.145 0.445 8 T N 0.644 115.134 114.554 -0.106 0.000 2.708 8 T HA -0.307 4.019 4.350 -0.040 0.000 0.266 8 T C 1.928 176.583 174.700 -0.075 0.000 1.037 8 T CA 3.210 65.274 62.100 -0.059 0.000 1.146 8 T CB -0.154 68.699 68.868 -0.024 0.000 0.865 8 T HN -0.634 7.563 8.240 -0.071 0.000 0.435 9 L N 1.402 122.575 121.223 -0.084 0.000 1.978 9 L HA -0.417 3.905 4.340 -0.030 0.000 0.218 9 L C 2.147 178.955 176.870 -0.103 0.000 1.075 9 L CA 4.326 59.130 54.840 -0.061 0.000 0.767 9 L CB -0.801 41.242 42.059 -0.026 0.000 0.890 9 L HN 0.363 8.432 8.230 -0.088 0.108 0.434 10 F N -1.330 118.401 119.950 -0.365 0.000 2.065 10 F HA -0.447 3.931 4.527 -0.248 0.000 0.298 10 F C 2.593 178.266 175.800 -0.212 0.000 1.112 10 F CA 3.507 61.288 58.000 -0.366 0.000 1.212 10 F CB 0.038 38.589 39.000 -0.748 0.000 0.975 10 F HN 0.391 8.409 8.300 -0.280 0.114 0.476 11 K N -5.058 115.348 120.400 0.011 0.000 2.209 11 K HA -0.299 4.082 4.320 0.102 0.000 0.204 11 K C 1.135 177.705 176.600 -0.050 0.000 1.048 11 K CA 2.628 58.930 56.287 0.026 0.000 0.940 11 K CB -0.029 32.494 32.500 0.038 0.000 0.729 11 K HN 0.085 8.235 8.250 -0.042 0.074 0.451 12 T N -7.977 106.532 114.554 -0.074 0.000 3.023 12 T HA 0.091 4.415 4.350 -0.043 0.000 0.253 12 T C 0.692 175.352 174.700 -0.066 0.000 1.038 12 T CA 0.424 62.491 62.100 -0.054 0.000 0.962 12 T CB 0.991 69.844 68.868 -0.026 0.000 1.018 12 T HN -0.030 7.938 8.240 -0.077 0.225 0.521 13 R N -0.690 119.721 120.500 -0.150 0.000 2.502 13 R HA 0.331 4.692 4.340 0.035 0.000 0.174 13 R C 0.649 176.679 176.300 -0.450 0.000 1.201 13 R CA 1.478 57.492 56.100 -0.144 0.000 1.151 13 R CB 1.242 31.511 30.300 -0.052 0.000 1.202 13 R HN 0.045 8.056 8.270 -0.213 0.131 0.509 14 C N -0.542 118.272 119.300 -0.810 0.000 2.564 14 C HA 0.085 4.019 4.460 -0.877 0.000 0.281 14 C C 2.084 176.635 174.990 -0.731 0.000 1.314 14 C CA 1.831 60.215 59.018 -1.056 0.000 1.706 14 C CB 0.061 26.688 27.740 -1.856 0.000 2.109 14 C HN -0.077 7.548 8.230 -0.842 0.100 0.502 15 L N 0.520 121.251 121.223 -0.821 0.000 2.270 15 L HA -0.384 4.040 4.340 0.053 -0.053 0.217 15 L C 1.414 178.217 176.870 -0.111 0.000 1.107 15 L CA 2.918 57.646 54.840 -0.186 0.000 0.772 15 L CB 0.030 42.103 42.059 0.023 0.000 0.902 15 L HN 0.230 7.632 8.230 -1.189 0.114 0.439 16 Q N -3.295 116.401 119.800 -0.175 0.000 2.135 16 Q HA -0.290 4.005 4.340 -0.075 0.000 0.204 16 Q C 0.768 176.691 176.000 -0.127 0.000 0.981 16 Q CA 2.676 58.409 55.803 -0.117 0.000 0.856 16 Q CB 0.088 28.759 28.738 -0.110 0.000 0.902 16 Q HN 0.390 8.382 8.270 -0.278 0.112 0.425 17 C N -4.378 114.798 119.300 -0.206 0.000 2.964 17 C HA 0.283 4.611 4.460 -0.221 0.000 0.358 17 C C -0.259 174.485 174.990 -0.410 0.000 1.289 17 C CA 0.143 58.972 59.018 -0.315 0.000 1.856 17 C CB 1.792 29.278 27.740 -0.423 0.000 2.488 17 C HN 0.124 8.092 8.230 -0.237 0.119 0.604 18 H N -0.542 118.434 119.070 -0.155 0.000 2.960 18 H HA 0.541 5.208 4.556 -0.076 -0.156 0.302 18 H C -0.235 175.146 175.328 0.089 0.000 1.515 18 H CA -0.851 55.159 56.048 -0.065 0.000 1.431 18 H CB 3.660 33.368 29.762 -0.091 0.000 1.890 18 H HN 0.314 8.328 8.280 -0.123 0.192 0.762 19 T N -5.356 109.433 114.554 0.391 0.000 2.749 19 T HA 0.142 4.882 4.350 0.650 0.000 0.310 19 T C -2.269 172.609 174.700 0.297 0.000 1.496 19 T CA -0.577 61.761 62.100 0.398 0.000 1.006 19 T CB 2.356 71.356 68.868 0.220 0.000 1.457 19 T HN 0.193 8.682 8.240 0.415 0.000 0.497 20 V N 1.922 121.900 119.914 0.107 0.000 2.887 20 V HA 0.295 4.462 4.120 0.078 0.000 0.370 20 V C -1.574 174.559 176.094 0.065 0.000 1.322 20 V CA -1.796 60.507 62.300 0.005 0.000 1.267 20 V CB -0.462 31.193 31.823 -0.280 0.000 1.344 20 V HN 0.613 8.853 8.190 0.083 0.000 0.573 21 E N 0.104 120.345 120.200 0.067 0.000 2.221 21 E HA 0.318 4.638 4.350 -0.050 0.000 0.268 21 E C -0.562 175.934 176.600 -0.174 0.000 0.933 21 E CA -1.604 54.777 56.400 -0.030 0.000 0.809 21 E CB 2.157 31.853 29.700 -0.008 0.000 1.190 21 E HN 0.125 8.787 8.360 0.105 -0.239 0.406 22 K N 4.015 124.173 120.400 -0.403 0.000 1.965 22 K HA -0.257 3.208 4.320 -1.425 0.000 0.214 22 K C 1.703 178.137 176.600 -0.277 0.000 1.046 22 K CA 2.528 58.408 56.287 -0.677 0.000 0.944 22 K CB -0.254 31.928 32.500 -0.531 0.000 0.726 22 K HN 0.471 8.537 8.250 -0.307 0.000 0.441 23 G N 2.339 111.043 108.800 -0.160 0.000 3.414 23 G HA2 0.003 3.914 3.960 -0.082 0.000 0.258 23 G HA3 0.003 3.917 3.960 -0.077 0.000 0.258 23 G C -0.928 173.934 174.900 -0.063 0.000 1.348 23 G CA -0.727 44.319 45.100 -0.091 0.000 1.319 23 G HN 0.048 8.244 8.290 -0.158 0.000 0.555 24 G N 0.799 109.573 108.800 -0.042 0.000 2.442 24 G HA2 0.034 4.164 3.960 0.009 0.000 0.249 24 G HA3 0.034 4.287 3.960 0.051 -0.262 0.249 24 G C -1.685 173.221 174.900 0.010 0.000 1.263 24 G CA -1.907 43.200 45.100 0.013 0.000 0.846 24 G HN -0.769 7.309 8.290 -0.058 0.178 0.555 25 P HA 0.062 4.420 4.420 -0.103 0.000 0.302 25 P C -1.218 176.204 177.300 0.202 0.000 1.301 25 P CA -0.844 62.264 63.100 0.014 0.000 0.745 25 P CB 1.351 33.066 31.700 0.026 0.000 1.331 26 H N -3.374 115.708 119.070 0.019 0.000 2.750 26 H HA 0.360 4.988 4.556 -0.080 -0.119 0.252 26 H C 0.454 175.774 175.328 -0.014 0.000 1.176 26 H CA -2.275 53.773 56.048 -0.000 0.000 0.987 26 H CB 0.193 30.043 29.762 0.147 0.000 1.810 26 H HN 0.181 8.569 8.280 0.181 0.000 0.630 27 K N -0.765 119.683 120.400 0.080 0.000 2.342 27 K HA -0.426 3.918 4.320 0.040 0.000 0.205 27 K C 0.657 177.261 176.600 0.006 0.000 0.693 27 K CA 2.804 59.104 56.287 0.021 0.000 0.967 27 K CB -0.602 31.885 32.500 -0.022 0.000 0.535 27 K HN -0.121 8.185 8.250 0.094 0.000 0.902 28 V N -2.652 117.212 119.914 -0.083 0.000 2.403 28 V HA -0.028 4.096 4.120 0.007 0.000 0.239 28 V C -0.085 175.898 176.094 -0.185 0.000 1.041 28 V CA 1.340 63.589 62.300 -0.084 0.000 1.051 28 V CB 1.163 32.914 31.823 -0.120 0.000 0.704 28 V HN -0.583 7.517 8.190 -0.150 0.000 0.472 29 G N -3.721 104.774 108.800 -0.508 0.000 2.441 29 G HA2 0.560 4.050 3.960 -0.783 0.000 0.334 29 G HA3 0.560 3.754 3.960 -1.277 0.000 0.334 29 G C -3.294 171.120 174.900 -0.810 0.000 1.161 29 G CA -2.718 41.870 45.100 -0.855 0.000 0.935 29 G HN -0.241 7.610 8.290 -0.531 0.121 0.488 30 P HA -0.127 3.472 4.420 -1.367 0.000 0.275 30 P C -0.587 176.614 177.300 -0.165 0.000 1.228 30 P CA -1.585 60.906 63.100 -1.015 0.000 0.786 30 P CB 0.965 31.926 31.700 -1.231 0.000 0.927 31 N N 1.092 119.825 118.700 0.055 0.000 2.357 31 N HA -0.223 4.803 4.740 0.220 -0.154 0.257 31 N C 0.365 175.952 175.510 0.129 0.000 1.250 31 N CA 1.882 55.049 53.050 0.195 0.000 0.862 31 N CB 0.496 39.144 38.487 0.269 0.000 1.066 31 N HN -0.194 8.332 8.380 0.244 0.000 0.468 32 L N -0.716 120.564 121.223 0.095 0.000 2.928 32 L HA 0.251 4.575 4.340 -0.027 0.000 0.246 32 L C -0.871 176.019 176.870 0.032 0.000 1.239 32 L CA -1.946 52.890 54.840 -0.007 0.000 1.035 32 L CB -0.621 41.356 42.059 -0.136 0.000 1.360 32 L HN 0.394 8.708 8.230 0.141 0.000 0.529 33 H N 3.235 122.316 119.070 0.018 0.000 3.276 33 H HA -0.236 4.304 4.556 -0.026 0.000 0.247 33 H C 1.229 176.570 175.328 0.021 0.000 0.991 33 H CA 1.877 57.929 56.048 0.007 0.000 1.431 33 H CB -1.002 28.774 29.762 0.023 0.000 1.548 33 H HN -0.226 8.105 8.280 0.229 0.086 0.513 34 G N 7.637 116.252 108.800 -0.309 0.000 2.221 34 G HA2 -0.392 3.643 3.960 -0.120 0.000 0.265 34 G HA3 -0.392 3.341 3.960 -0.378 0.000 0.265 34 G C -0.235 174.623 174.900 -0.069 0.000 1.041 34 G CA 0.500 45.463 45.100 -0.228 0.000 0.807 34 G HN 0.321 8.516 8.290 -0.159 0.000 0.502 35 I N 0.390 120.934 120.570 -0.043 0.000 2.194 35 I HA -0.385 3.761 4.170 -0.040 0.000 0.246 35 I C -0.388 175.676 176.117 -0.088 0.000 1.093 35 I CA 2.493 63.731 61.300 -0.104 0.000 1.355 35 I CB 0.343 38.160 38.000 -0.305 0.000 1.046 35 I HN -0.050 8.025 8.210 -0.036 0.113 0.413 36 F N -2.156 117.759 119.950 -0.059 0.000 2.408 36 F HA -0.346 4.421 4.527 0.021 -0.228 0.361 36 F C 0.662 176.422 175.800 -0.067 0.000 1.108 36 F CA 2.536 60.509 58.000 -0.045 0.000 0.982 36 F CB -1.822 37.121 39.000 -0.095 0.000 0.980 36 F HN 0.022 8.386 8.300 0.108 0.001 0.557 37 G N 3.307 112.121 108.800 0.022 0.000 3.134 37 G HA2 -0.240 3.691 3.960 -0.047 0.000 0.195 37 G HA3 -0.240 3.712 3.960 -0.013 0.000 0.195 37 G C -0.733 174.096 174.900 -0.118 0.000 1.054 37 G CA -0.244 44.833 45.100 -0.038 0.000 0.828 37 G HN -0.476 7.796 8.290 -0.029 0.000 0.462 38 R N 0.029 120.475 120.500 -0.090 0.000 2.524 38 R HA 0.244 4.530 4.340 -0.091 0.000 0.236 38 R C -1.531 174.587 176.300 -0.303 0.000 1.240 38 R CA -1.935 54.104 56.100 -0.102 0.000 1.111 38 R CB 1.070 31.384 30.300 0.024 0.000 1.436 38 R HN -0.117 8.133 8.270 -0.034 0.000 0.573 39 H N -3.282 115.711 119.070 -0.128 0.000 2.693 39 H HA 0.425 4.815 4.556 -0.487 -0.126 0.348 39 H C 1.082 176.234 175.328 -0.294 0.000 1.222 39 H CA -0.588 55.279 56.048 -0.301 0.000 1.270 39 H CB 3.051 32.670 29.762 -0.238 0.000 1.798 39 H HN 0.098 8.409 8.280 0.051 0.000 0.592 40 S N 0.338 115.849 115.700 -0.316 0.000 3.024 40 S HA -0.147 4.416 4.470 0.155 0.000 0.316 40 S C -0.607 173.838 174.600 -0.258 0.000 1.197 40 S CA 1.069 59.157 58.200 -0.186 0.000 1.097 40 S CB -1.770 61.273 63.200 -0.262 0.000 1.471 40 S HN 0.447 8.446 8.310 -0.453 0.039 0.543 41 G N 5.189 113.718 108.800 -0.451 0.000 2.237 41 G HA2 -0.130 2.215 3.960 -2.691 0.000 0.234 41 G HA3 -0.130 3.354 3.960 -0.793 0.000 0.234 41 G C -1.470 173.119 174.900 -0.519 0.000 1.842 41 G CA 0.191 44.625 45.100 -1.110 0.000 1.208 41 G HN 0.182 8.270 8.290 -0.228 0.066 0.644 42 Q N 0.901 120.580 119.800 -0.201 0.000 2.612 42 Q HA 0.162 4.567 4.340 0.108 0.000 0.193 42 Q C 1.342 177.592 176.000 0.416 0.000 0.828 42 Q CA 0.157 56.054 55.803 0.156 0.000 0.851 42 Q CB 1.310 30.124 28.738 0.127 0.000 1.178 42 Q HN 0.228 8.346 8.270 -0.254 0.000 0.634 43 A N 0.739 123.865 122.820 0.511 0.000 5.499 43 A HA -0.338 4.182 4.320 0.333 0.000 0.547 43 A C -0.566 177.198 177.584 0.300 0.000 1.592 43 A CA 2.039 54.316 52.037 0.399 0.000 1.643 43 A CB -0.478 18.727 19.000 0.342 0.000 1.539 43 A HN 0.106 8.621 8.150 0.608 0.000 0.645 44 E N -0.801 119.570 120.200 0.285 0.000 2.713 44 E HA 0.094 4.555 4.350 0.184 0.000 0.199 44 E C -0.051 176.651 176.600 0.170 0.000 0.940 44 E CA -0.080 56.437 56.400 0.195 0.000 1.310 44 E CB 0.862 30.644 29.700 0.138 0.000 1.129 44 E HN 0.262 8.837 8.360 0.358 0.000 0.557 45 G N -0.853 108.086 108.800 0.232 0.000 2.803 45 G HA2 -0.032 3.990 3.960 0.104 0.000 0.212 45 G HA3 -0.032 4.040 3.960 0.187 0.000 0.212 45 G C -0.321 174.673 174.900 0.157 0.000 1.407 45 G CA 0.337 45.545 45.100 0.180 0.000 0.624 45 G HN -0.403 8.080 8.290 0.321 0.000 1.024 46 Y N 1.839 122.190 120.300 0.085 0.000 2.096 46 Y HA -0.397 4.121 4.550 -0.052 0.000 0.278 46 Y C 0.390 176.173 175.900 -0.195 0.000 1.192 46 Y CA 1.924 59.894 58.100 -0.218 0.000 1.143 46 Y CB 0.437 38.372 38.460 -0.875 0.000 0.963 46 Y HN -0.601 8.009 8.280 0.551 0.000 0.505 47 S N -3.827 111.773 115.700 -0.166 0.000 2.450 47 S HA -0.318 4.292 4.470 0.233 0.000 0.248 47 S C -1.399 173.297 174.600 0.160 0.000 1.240 47 S CA 1.137 59.358 58.200 0.035 0.000 1.532 47 S CB -0.338 62.834 63.200 -0.047 0.000 1.941 47 S HN 0.327 8.625 8.310 -0.000 0.012 0.623 48 Y N -5.238 115.010 120.300 -0.087 0.000 2.513 48 Y HA -0.381 4.361 4.550 0.321 0.000 0.386 48 Y C -0.858 175.068 175.900 0.044 0.000 1.687 48 Y CA 1.056 59.233 58.100 0.128 0.000 1.426 48 Y CB -0.793 37.795 38.460 0.214 0.000 2.055 48 Y HN -0.324 7.397 8.280 -0.753 0.108 0.260 49 T N -3.689 111.046 114.554 0.302 0.000 2.922 49 T HA 0.164 4.585 4.350 0.118 0.000 0.285 49 T C 0.530 175.316 174.700 0.144 0.000 1.005 49 T CA -1.606 60.599 62.100 0.175 0.000 1.061 49 T CB 1.065 70.035 68.868 0.170 0.000 1.007 49 T HN -0.216 8.276 8.240 0.419 0.000 0.502 50 D N 4.035 124.490 120.400 0.093 0.000 2.133 50 D HA -0.487 4.191 4.640 0.062 0.000 0.195 50 D C 1.514 177.853 176.300 0.065 0.000 0.997 50 D CA 4.187 58.227 54.000 0.066 0.000 0.840 50 D CB 0.078 40.906 40.800 0.046 0.000 0.947 50 D HN 0.651 9.068 8.370 0.079 0.000 0.452 51 A N -1.858 121.010 122.820 0.081 0.000 1.841 51 A HA -0.415 3.942 4.320 0.063 0.000 0.216 51 A C 1.851 179.491 177.584 0.093 0.000 1.199 51 A CA 3.375 55.463 52.037 0.085 0.000 0.621 51 A CB -0.594 18.468 19.000 0.104 0.000 0.835 51 A HN 0.200 8.400 8.150 0.087 0.002 0.445 52 N N -1.856 116.924 118.700 0.133 0.000 2.069 52 N HA -0.291 4.538 4.740 0.149 0.000 0.191 52 N C 2.242 177.760 175.510 0.015 0.000 1.031 52 N CA 3.000 56.125 53.050 0.126 0.000 0.852 52 N CB -0.008 38.603 38.487 0.207 0.000 1.018 52 N HN -0.832 7.645 8.380 0.163 0.000 0.423 53 I N 0.682 121.253 120.570 0.002 0.000 2.052 53 I HA -0.527 3.713 4.170 -0.134 -0.150 0.235 53 I C 2.703 178.791 176.117 -0.047 0.000 1.046 53 I CA 4.158 65.427 61.300 -0.052 0.000 1.308 53 I CB 0.029 38.031 38.000 0.003 0.000 1.031 53 I HN 0.248 8.499 8.210 0.069 0.000 0.395 54 K N -0.598 119.794 120.400 -0.014 0.000 2.209 54 K HA -0.275 4.023 4.320 -0.037 0.000 0.204 54 K C 1.717 178.297 176.600 -0.033 0.000 1.048 54 K CA 2.152 58.426 56.287 -0.022 0.000 0.940 54 K CB -0.448 32.050 32.500 -0.004 0.000 0.729 54 K HN 0.225 8.371 8.250 0.011 0.110 0.451 55 K N -2.832 117.557 120.400 -0.019 0.000 2.074 55 K HA -0.291 4.021 4.320 -0.013 0.000 0.209 55 K C -0.365 176.188 176.600 -0.078 0.000 1.048 55 K CA 1.540 57.812 56.287 -0.024 0.000 0.926 55 K CB 0.165 32.677 32.500 0.020 0.000 0.713 55 K HN -0.023 8.115 8.250 0.001 0.113 0.444 56 N N -3.744 114.886 118.700 -0.115 0.000 2.707 56 N HA -0.423 4.221 4.740 -0.161 0.000 0.253 56 N C -0.591 174.832 175.510 -0.145 0.000 0.998 56 N CA 0.493 53.448 53.050 -0.159 0.000 0.751 56 N CB -2.028 36.339 38.487 -0.201 0.000 0.920 56 N HN -0.199 7.991 8.380 -0.102 0.129 0.539 57 V N -2.301 117.452 119.914 -0.268 0.000 2.546 57 V HA -0.071 3.908 4.120 -0.235 0.000 0.284 57 V C 0.146 175.795 176.094 -0.742 0.000 1.050 57 V CA -0.128 61.914 62.300 -0.431 0.000 0.981 57 V CB 1.002 32.507 31.823 -0.530 0.000 0.990 57 V HN 0.045 8.051 8.190 -0.299 0.005 0.474 58 L N 5.815 126.696 121.223 -0.570 0.000 2.417 58 L HA 0.123 4.034 4.340 -0.927 -0.127 0.268 58 L C -0.245 176.110 176.870 -0.858 0.000 1.158 58 L CA 0.411 54.814 54.840 -0.729 0.000 0.819 58 L CB 1.129 42.917 42.059 -0.451 0.000 1.112 58 L HN 0.129 8.144 8.230 -0.358 0.000 0.458 59 W N 6.462 127.521 121.300 -0.401 0.000 2.317 59 W HA 0.157 4.523 4.660 -0.491 0.000 0.327 59 W C -1.416 174.877 176.519 -0.376 0.000 1.036 59 W CA -1.235 55.811 57.345 -0.499 0.000 1.419 59 W CB 0.266 29.330 29.460 -0.661 0.000 1.253 59 W HN 0.041 7.906 8.180 -0.526 0.000 0.392 60 D N 3.659 124.057 120.400 -0.003 0.000 2.490 60 D HA 0.318 5.118 4.640 0.267 0.000 0.232 60 D C 0.278 176.680 176.300 0.170 0.000 1.053 60 D CA -1.535 52.535 54.000 0.118 0.000 0.914 60 D CB 3.788 44.589 40.800 0.001 0.000 1.431 60 D HN -0.182 8.184 8.370 -0.007 0.000 0.483 61 E N 1.015 121.261 120.200 0.077 0.000 2.187 61 E HA -0.389 3.949 4.350 -0.021 0.000 0.199 61 E C 1.659 178.009 176.600 -0.417 0.000 1.004 61 E CA 3.822 60.002 56.400 -0.366 0.000 0.813 61 E CB 0.047 28.997 29.700 -1.249 0.000 0.736 61 E HN 0.606 8.984 8.360 0.031 0.000 0.468 62 N N -2.717 115.851 118.700 -0.218 0.000 2.124 62 N HA -0.259 4.487 4.740 0.010 0.000 0.189 62 N C 1.538 177.070 175.510 0.036 0.000 1.050 62 N CA 3.429 56.457 53.050 -0.038 0.000 0.848 62 N CB -0.499 38.000 38.487 0.020 0.000 1.027 62 N HN 0.005 8.250 8.380 -0.161 0.038 0.435 63 N N 0.251 118.966 118.700 0.026 0.000 2.043 63 N HA -0.368 4.404 4.740 0.054 0.000 0.193 63 N C 1.709 177.262 175.510 0.072 0.000 1.037 63 N CA 3.223 56.286 53.050 0.021 0.000 0.851 63 N CB -0.065 38.378 38.487 -0.072 0.000 1.027 63 N HN -0.252 8.127 8.380 -0.001 0.000 0.422 64 M N -0.436 119.261 119.600 0.163 0.000 2.108 64 M HA -0.436 4.287 4.480 0.404 0.000 0.257 64 M C 1.545 177.973 176.300 0.213 0.000 1.071 64 M CA 2.856 58.296 55.300 0.234 0.000 1.093 64 M CB -0.431 32.205 32.600 0.060 0.000 1.345 64 M HN 0.332 8.690 8.290 0.112 0.000 0.403 65 S N -0.867 114.928 115.700 0.158 0.000 2.378 65 S HA -0.477 4.104 4.470 0.186 0.000 0.221 65 S C 2.026 176.719 174.600 0.154 0.000 1.037 65 S CA 3.685 61.987 58.200 0.170 0.000 1.069 65 S CB -0.615 62.697 63.200 0.188 0.000 1.006 65 S HN -0.408 7.849 8.310 0.117 0.123 0.423 66 E N 1.282 121.570 120.200 0.147 0.000 2.070 66 E HA -0.340 4.110 4.350 0.166 0.000 0.197 66 E C 2.866 179.544 176.600 0.129 0.000 1.004 66 E CA 2.929 59.431 56.400 0.169 0.000 0.805 66 E CB -0.418 29.445 29.700 0.271 0.000 0.744 66 E HN -0.656 7.789 8.360 0.143 0.000 0.451 67 Y N 1.572 121.755 120.300 -0.195 0.000 2.069 67 Y HA -0.382 4.019 4.550 -0.248 0.000 0.278 67 Y C 2.529 178.438 175.900 0.015 0.000 1.175 67 Y CA 3.272 61.247 58.100 -0.208 0.000 1.134 67 Y CB -0.175 38.188 38.460 -0.161 0.000 0.965 67 Y HN -0.323 7.956 8.280 -0.002 0.000 0.498 68 L N -3.171 118.014 121.223 -0.065 0.000 2.141 68 L HA -0.417 3.749 4.340 -0.290 0.000 0.209 68 L C 2.508 179.362 176.870 -0.026 0.000 1.094 68 L CA 2.478 57.272 54.840 -0.077 0.000 0.763 68 L CB -0.799 41.339 42.059 0.131 0.000 0.908 68 L HN 0.510 8.669 8.230 0.179 0.178 0.437 69 T N -1.243 113.323 114.554 0.020 0.000 2.737 69 T HA -0.425 3.996 4.350 0.004 -0.069 0.269 69 T C 0.659 175.334 174.700 -0.042 0.000 1.040 69 T CA 3.909 66.017 62.100 0.013 0.000 1.142 69 T CB 0.056 68.960 68.868 0.061 0.000 0.861 69 T HN 0.518 8.590 8.240 0.061 0.205 0.456 70 N N 0.373 119.051 118.700 -0.037 0.000 3.153 70 N HA 0.339 5.009 4.740 -0.116 0.000 0.208 70 N C -2.980 172.517 175.510 -0.022 0.000 1.462 70 N CA -1.397 51.626 53.050 -0.046 0.000 0.754 70 N CB 1.084 39.579 38.487 0.014 0.000 1.558 70 N HN -0.394 7.887 8.380 -0.015 0.091 0.605 74 Y N 0.996 121.357 120.300 0.100 0.000 2.128 74 Y HA -0.278 4.342 4.550 0.117 0.000 0.284 74 Y C 0.137 176.136 175.900 0.166 0.000 1.154 74 Y CA 2.891 61.084 58.100 0.155 0.000 1.149 74 Y CB 1.159 39.776 38.460 0.262 0.000 0.976 74 Y HN -0.591 7.877 8.280 0.314 0.000 0.505 75 I N -2.457 118.366 120.570 0.421 0.000 2.503 75 I HA 0.413 4.737 4.170 0.256 0.000 0.277 75 I C -2.410 173.827 176.117 0.199 0.000 1.078 75 I CA -2.791 58.700 61.300 0.317 0.000 1.184 75 I CB 0.460 38.709 38.000 0.415 0.000 1.353 75 I HN 0.212 8.563 8.210 0.418 0.109 0.490 76 P HA -0.004 4.471 4.420 0.092 0.000 0.264 76 P C -0.619 176.735 177.300 0.091 0.000 1.537 76 P CA 0.204 63.359 63.100 0.091 0.000 1.189 76 P CB -1.753 29.981 31.700 0.056 0.000 1.687 77 G N 3.667 112.532 108.800 0.108 0.000 2.935 77 G HA2 -0.163 3.849 3.960 0.086 0.000 0.213 77 G HA3 -0.163 3.854 3.960 0.095 0.000 0.213 77 G C 0.113 175.094 174.900 0.136 0.000 0.984 77 G CA -0.341 44.822 45.100 0.104 0.000 0.790 77 G HN 0.090 8.432 8.290 0.122 0.021 0.538 78 T N 2.070 116.731 114.554 0.178 0.000 2.906 78 T HA -0.155 4.335 4.350 0.233 0.000 0.320 78 T C 0.908 175.713 174.700 0.175 0.000 1.088 78 T CA 0.779 63.010 62.100 0.218 0.000 1.120 78 T CB 1.036 70.080 68.868 0.293 0.000 1.000 78 T HN -0.282 7.966 8.240 0.186 0.105 0.550 79 K N 4.286 124.794 120.400 0.180 0.000 2.577 79 K HA 0.144 4.532 4.320 0.113 0.000 0.210 79 K C 0.232 176.908 176.600 0.126 0.000 1.048 79 K CA -1.637 54.731 56.287 0.135 0.000 1.188 79 K CB -0.695 31.879 32.500 0.123 0.000 0.910 79 K HN 0.417 8.799 8.250 0.219 0.000 0.483 80 M N 1.939 121.635 119.600 0.160 0.000 3.230 80 M HA -0.191 4.373 4.480 0.139 0.000 0.270 80 M C 0.069 176.447 176.300 0.129 0.000 1.703 80 M CA -0.548 54.844 55.300 0.154 0.000 1.654 80 M CB -2.747 29.954 32.600 0.168 0.000 1.570 80 M HN -0.323 8.000 8.290 0.197 0.085 0.493 81 A N 6.084 128.966 122.820 0.104 0.000 2.810 81 A HA 0.020 4.382 4.320 0.070 0.000 0.247 81 A C -1.626 176.036 177.584 0.130 0.000 1.576 81 A CA -0.401 51.687 52.037 0.086 0.000 1.294 81 A CB -1.696 17.336 19.000 0.053 0.000 0.976 81 A HN 0.300 8.471 8.150 0.077 0.026 0.631 82 F N 1.016 120.940 119.950 -0.043 0.000 2.422 82 F HA 0.193 4.684 4.527 -0.059 0.000 0.333 82 F C 0.952 176.714 175.800 -0.064 0.000 1.095 82 F CA -1.636 56.327 58.000 -0.063 0.000 1.038 82 F CB 2.782 41.731 39.000 -0.084 0.000 1.156 82 F HN -0.517 7.797 8.300 0.190 0.100 0.483 83 G N 2.967 111.374 108.800 -0.655 0.000 2.529 83 G HA2 -0.241 3.456 3.960 -0.438 0.000 0.219 83 G HA3 -0.241 3.315 3.960 -0.673 0.000 0.219 83 G C -1.087 173.076 174.900 -1.228 0.000 1.177 83 G CA 0.709 45.317 45.100 -0.820 0.000 0.773 83 G HN 0.418 8.592 8.290 -0.193 0.000 0.573 84 G N -2.149 105.053 108.800 -2.663 0.000 2.661 84 G HA2 -0.254 3.419 3.960 -0.671 0.000 0.685 84 G HA3 -0.254 3.328 3.960 -0.582 0.029 0.685 84 G C -1.959 172.640 174.900 -0.501 0.000 1.298 84 G CA -0.688 43.786 45.100 -1.044 0.000 0.855 84 G HN -0.704 3.501 8.290 -6.808 0.000 0.560 85 L N -0.617 120.530 121.223 -0.125 0.000 2.960 85 L HA 0.195 4.525 4.340 -0.017 0.000 0.274 85 L C 0.049 176.919 176.870 0.001 0.000 1.327 85 L CA -1.145 53.696 54.840 0.002 0.000 0.860 85 L CB -0.057 42.077 42.059 0.126 0.000 1.239 85 L HN 0.480 8.532 8.230 -0.083 0.129 0.551 86 K N -0.473 119.902 120.400 -0.043 0.000 2.686 86 K HA -0.129 4.195 4.320 0.008 0.000 0.244 86 K C -0.848 175.749 176.600 -0.004 0.000 1.262 86 K CA 0.603 56.880 56.287 -0.017 0.000 1.199 86 K CB -2.050 30.428 32.500 -0.036 0.000 1.428 86 K HN 0.344 8.534 8.250 -0.100 0.000 0.247 87 K N 1.423 121.833 120.400 0.018 0.000 4.055 87 K HA 0.108 4.436 4.320 0.014 0.000 0.274 87 K C -0.526 176.097 176.600 0.038 0.000 0.996 87 K CA -1.075 55.226 56.287 0.024 0.000 1.764 87 K CB 1.611 34.127 32.500 0.027 0.000 3.206 87 K HN -0.064 8.133 8.250 0.032 0.072 0.889 88 E N -4.120 116.107 120.200 0.046 0.000 1.964 88 E HA -0.007 4.378 4.350 0.058 0.000 0.242 88 E C 0.729 177.357 176.600 0.047 0.000 1.079 88 E CA 1.700 58.128 56.400 0.047 0.000 1.600 88 E CB 1.266 30.984 29.700 0.030 0.000 3.831 88 E HN 0.313 8.701 8.360 0.047 0.000 0.963 89 K N -0.251 120.172 120.400 0.038 0.000 2.108 89 K HA -0.053 4.284 4.320 0.029 0.000 0.204 89 K C 0.837 177.472 176.600 0.057 0.000 1.036 89 K CA 3.037 59.346 56.287 0.036 0.000 0.965 89 K CB 0.126 32.638 32.500 0.021 0.000 0.804 89 K HN -0.214 8.056 8.250 0.033 0.000 0.454 90 D N -2.034 118.399 120.400 0.056 0.000 2.157 90 D HA -0.398 4.279 4.640 0.062 0.000 0.191 90 D C 2.145 178.507 176.300 0.104 0.000 1.004 90 D CA 3.966 58.007 54.000 0.068 0.000 0.854 90 D CB -0.971 39.863 40.800 0.056 0.000 0.936 90 D HN 0.488 8.884 8.370 0.043 0.000 0.446 91 R N -1.914 118.654 120.500 0.113 0.000 2.097 91 R HA -0.460 3.981 4.340 0.168 0.000 0.236 91 R C 1.646 178.065 176.300 0.198 0.000 1.135 91 R CA 3.281 59.474 56.100 0.155 0.000 0.934 91 R CB -1.374 29.010 30.300 0.141 0.000 0.846 91 R HN 0.359 8.681 8.270 0.090 0.003 0.431 92 N N 0.334 119.144 118.700 0.183 0.000 2.084 92 N HA -0.263 4.704 4.740 0.378 0.000 0.190 92 N C 1.951 177.582 175.510 0.201 0.000 1.030 92 N CA 2.877 56.060 53.050 0.222 0.000 0.849 92 N CB -0.694 37.841 38.487 0.081 0.000 1.012 92 N HN -0.331 8.040 8.380 0.133 0.089 0.423 93 D N 1.381 121.863 120.400 0.137 0.000 2.133 93 D HA -0.321 4.389 4.640 0.116 0.000 0.192 93 D C 2.560 178.985 176.300 0.208 0.000 1.001 93 D CA 3.739 57.820 54.000 0.135 0.000 0.844 93 D CB -0.154 40.703 40.800 0.094 0.000 0.944 93 D HN 0.233 8.667 8.370 0.107 0.000 0.447 94 L N -0.402 120.957 121.223 0.227 0.000 1.976 94 L HA -0.310 4.259 4.340 0.383 0.000 0.209 94 L C 1.526 178.617 176.870 0.367 0.000 1.071 94 L CA 3.596 58.632 54.840 0.327 0.000 0.746 94 L CB 0.045 42.269 42.059 0.276 0.000 0.890 94 L HN -0.071 8.195 8.230 0.189 0.077 0.432 95 I N -1.565 119.187 120.570 0.303 0.000 2.151 95 I HA -0.618 3.737 4.170 0.308 0.000 0.243 95 I C 1.927 178.094 176.117 0.083 0.000 1.080 95 I CA 4.880 66.331 61.300 0.252 0.000 1.339 95 I CB -0.420 37.747 38.000 0.279 0.000 1.039 95 I HN 0.508 8.895 8.210 0.296 0.000 0.409 96 T N 0.331 114.989 114.554 0.173 0.000 2.737 96 T HA -0.359 4.011 4.350 0.033 0.000 0.265 96 T C 1.665 176.340 174.700 -0.041 0.000 1.038 96 T CA 3.648 65.795 62.100 0.078 0.000 1.144 96 T CB -0.549 68.395 68.868 0.127 0.000 0.866 96 T HN 0.349 8.744 8.240 0.261 0.001 0.434 97 Y N 3.728 124.020 120.300 -0.013 0.000 2.069 97 Y HA -0.498 4.022 4.550 -0.050 0.000 0.278 97 Y C 1.389 177.215 175.900 -0.123 0.000 1.175 97 Y CA 3.260 61.332 58.100 -0.046 0.000 1.134 97 Y CB -0.553 37.907 38.460 0.000 0.000 0.965 97 Y HN -0.064 8.249 8.280 0.236 0.108 0.498 98 L N -1.531 119.250 121.223 -0.738 0.000 2.012 98 L HA -0.599 3.015 4.340 -1.209 0.000 0.210 98 L C 2.188 178.674 176.870 -0.641 0.000 1.073 98 L CA 3.280 57.676 54.840 -0.740 0.000 0.748 98 L CB -0.539 41.462 42.059 -0.096 0.000 0.891 98 L HN 0.548 8.717 8.230 -0.100 0.000 0.431 99 K N -1.455 118.563 120.400 -0.636 0.000 2.103 99 K HA -0.372 3.556 4.320 -0.653 0.000 0.207 99 K C 2.259 178.640 176.600 -0.365 0.000 1.048 99 K CA 2.797 58.747 56.287 -0.562 0.000 0.930 99 K CB -0.501 31.699 32.500 -0.500 0.000 0.716 99 K HN -0.298 7.605 8.250 -0.578 0.000 0.444 100 K N -2.010 118.188 120.400 -0.337 0.000 2.025 100 K HA -0.247 3.964 4.320 -0.182 0.000 0.207 100 K C 2.758 179.194 176.600 -0.272 0.000 1.049 100 K CA 2.488 58.627 56.287 -0.246 0.000 0.933 100 K CB -0.103 32.291 32.500 -0.177 0.000 0.714 100 K HN -0.244 7.678 8.250 -0.365 0.109 0.438 101 A N -2.612 119.945 122.820 -0.439 0.000 1.883 101 A HA -0.164 4.000 4.320 -0.259 0.000 0.217 101 A C 0.431 177.873 177.584 -0.238 0.000 1.186 101 A CA 2.116 53.918 52.037 -0.392 0.000 0.624 101 A CB 0.532 19.105 19.000 -0.712 0.000 0.822 101 A HN 0.289 7.941 8.150 -0.645 0.111 0.444 102 S N -3.808 111.740 115.700 -0.254 0.000 2.382 102 S HA 0.060 4.457 4.470 -0.122 0.000 0.228 102 S C -0.768 173.716 174.600 -0.193 0.000 0.996 102 S CA -0.680 57.426 58.200 -0.158 0.000 1.094 102 S CB 1.471 64.629 63.200 -0.069 0.000 1.209 102 S HN -0.291 7.805 8.310 -0.357 0.000 0.420 103 E N 0.000 120.083 120.200 -0.196 0.000 2.725 103 E HA 0.000 4.200 4.350 -0.323 -0.044 0.291 103 E CA 0.000 56.275 56.400 -0.208 0.000 0.976 103 E CB 0.000 29.606 29.700 -0.156 0.000 0.812 103 E HN 0.000 8.255 8.360 -0.174 0.000 0.440