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 2kfj_1_A DATA FIRST_RESID 1 DATA SEQUENCE PLGSILFRIS YNSEIFTLLV EKVWNFDDLI MAINSKISNT HISPITKIKY DATA SEQUENCE QDEDGDFVVL GSDEDWNVAK EMLAENNEKF LNIRLY 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 P HA 0.000 4.412 4.420 -0.014 0.000 0.216 1 P C 0.000 177.290 177.300 -0.016 0.000 1.155 1 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 1 P CB 0.000 31.696 31.700 -0.006 0.000 0.726 2 L N -0.370 120.839 121.223 -0.023 0.000 2.417 2 L HA 0.416 4.737 4.340 -0.030 0.000 0.268 2 L C -0.196 176.660 176.870 -0.023 0.000 1.158 2 L CA 0.936 55.759 54.840 -0.029 0.000 0.819 2 L CB 0.543 42.578 42.059 -0.041 0.000 1.112 2 L HN -0.141 8.075 8.230 -0.024 0.000 0.458 3 G N 1.454 110.239 108.800 -0.026 0.000 4.253 3 G HA2 0.032 3.979 3.960 -0.022 0.000 0.169 3 G HA3 0.032 3.980 3.960 -0.020 0.000 0.169 3 G C -1.408 173.470 174.900 -0.037 0.000 1.295 3 G CA 0.640 45.725 45.100 -0.025 0.000 1.021 3 G HN 0.365 8.638 8.290 -0.029 0.000 0.381 4 S N -0.478 115.199 115.700 -0.038 0.000 2.661 4 S HA 0.390 4.812 4.470 -0.080 0.000 0.285 4 S C -2.183 172.405 174.600 -0.021 0.000 1.138 4 S CA -1.192 56.972 58.200 -0.061 0.000 0.855 4 S CB 3.253 66.399 63.200 -0.091 0.000 1.136 4 S HN -0.424 7.871 8.310 -0.025 0.000 0.484 5 I N -1.858 118.701 120.570 -0.020 0.000 2.730 5 I HA 0.575 5.023 4.170 0.086 -0.227 0.298 5 I C -1.967 174.188 176.117 0.063 0.000 1.089 5 I CA -1.614 59.734 61.300 0.079 0.000 1.041 5 I CB 4.706 42.836 38.000 0.216 0.000 1.235 5 I HN -0.135 8.019 8.210 -0.094 0.000 0.423 6 L N 3.136 124.470 121.223 0.185 0.000 2.331 6 L HA 0.610 5.098 4.340 0.060 -0.113 0.275 6 L C -2.323 174.813 176.870 0.445 0.000 1.022 6 L CA -2.098 52.855 54.840 0.188 0.000 0.812 6 L CB 3.405 45.547 42.059 0.139 0.000 1.257 6 L HN -0.084 8.285 8.230 0.233 0.000 0.435 7 F N 3.433 123.369 119.950 -0.024 0.000 2.477 7 F HA 0.289 4.972 4.527 0.053 -0.123 0.335 7 F C -1.391 174.390 175.800 -0.032 0.000 1.130 7 F CA -2.189 55.808 58.000 -0.006 0.000 0.948 7 F CB 2.842 41.815 39.000 -0.044 0.000 1.154 7 F HN 0.952 9.269 8.300 0.212 0.110 0.439 8 R N 6.026 126.568 120.500 0.070 0.000 2.825 8 R HA 0.354 4.835 4.340 0.004 -0.139 0.261 8 R C -0.077 176.241 176.300 0.031 0.000 1.341 8 R CA -1.389 54.728 56.100 0.029 0.000 1.353 8 R CB 0.297 30.611 30.300 0.023 0.000 1.191 8 R HN 0.625 8.792 8.270 0.015 0.112 0.590 9 I N 7.501 128.124 120.570 0.089 0.000 2.769 9 I HA -0.275 3.903 4.170 0.013 0.000 0.285 9 I C -1.441 174.725 176.117 0.082 0.000 1.173 9 I CA 1.532 62.889 61.300 0.094 0.000 1.389 9 I CB -0.456 37.688 38.000 0.240 0.000 1.404 9 I HN 0.451 8.728 8.210 0.112 0.000 0.544 10 S N 7.948 123.647 115.700 -0.002 0.000 2.461 10 S HA 0.406 4.933 4.470 0.094 0.000 0.322 10 S C -0.947 173.652 174.600 -0.002 0.000 1.063 10 S CA -0.258 57.962 58.200 0.033 0.000 1.120 10 S CB 0.677 63.889 63.200 0.021 0.000 0.968 10 S HN 0.620 8.788 8.310 -0.050 0.112 0.467 11 Y N 6.948 127.287 120.300 0.065 0.000 2.564 11 Y HA 0.408 5.230 4.550 0.066 -0.232 0.347 11 Y C 1.229 177.156 175.900 0.045 0.000 1.284 11 Y CA 0.018 58.152 58.100 0.056 0.000 1.449 11 Y CB 1.797 40.284 38.460 0.044 0.000 1.606 11 Y HN 0.497 8.843 8.280 0.287 0.106 0.594 12 N N -1.672 117.226 118.700 0.329 0.000 2.069 12 N HA -0.262 4.562 4.740 0.140 0.000 0.191 12 N C 0.453 176.029 175.510 0.110 0.000 1.031 12 N CA 2.585 55.734 53.050 0.165 0.000 0.852 12 N CB 0.223 38.785 38.487 0.124 0.000 1.018 12 N HN 0.298 8.965 8.380 0.478 0.000 0.423 13 S N -4.336 111.425 115.700 0.103 0.000 3.053 13 S HA 0.040 4.550 4.470 0.067 0.000 0.255 13 S C -1.990 172.651 174.600 0.069 0.000 0.976 13 S CA -0.245 57.994 58.200 0.065 0.000 1.159 13 S CB 0.344 63.562 63.200 0.030 0.000 1.110 13 S HN -0.506 7.869 8.310 0.109 0.000 0.633 14 E N 0.160 120.435 120.200 0.125 0.000 2.244 14 E HA 0.260 4.659 4.350 0.083 0.000 0.266 14 E C -2.059 174.669 176.600 0.213 0.000 0.914 14 E CA -1.190 55.290 56.400 0.133 0.000 0.794 14 E CB 3.332 33.063 29.700 0.053 0.000 1.210 14 E HN -0.223 8.258 8.360 0.202 0.000 0.414 15 I N 0.211 120.895 120.570 0.191 0.000 2.607 15 I HA 0.896 5.430 4.170 0.217 -0.234 0.290 15 I C -0.907 175.377 176.117 0.278 0.000 1.129 15 I CA -1.863 59.556 61.300 0.199 0.000 1.042 15 I CB 2.396 40.467 38.000 0.118 0.000 1.242 15 I HN 0.293 8.598 8.210 0.159 0.000 0.421 16 F N 8.789 128.798 119.950 0.098 0.000 2.631 16 F HA 0.414 4.982 4.527 0.068 0.000 0.308 16 F C -2.357 173.494 175.800 0.085 0.000 1.097 16 F CA -1.047 57.006 58.000 0.087 0.000 0.952 16 F CB 4.032 43.099 39.000 0.111 0.000 1.307 16 F HN 0.443 8.916 8.300 0.289 0.000 0.450 17 T N 2.821 116.784 114.554 -0.985 0.000 2.807 17 T HA 0.761 5.138 4.350 -0.369 -0.248 0.279 17 T C -1.484 172.570 174.700 -1.077 0.000 0.993 17 T CA -1.563 60.107 62.100 -0.717 0.000 0.970 17 T CB 2.132 70.786 68.868 -0.357 0.000 0.950 17 T HN -0.046 7.433 8.240 -1.269 0.000 0.441 18 L N 5.200 126.156 121.223 -0.445 0.000 2.409 18 L HA 0.379 4.551 4.340 -0.280 0.000 0.272 18 L C -2.325 174.456 176.870 -0.148 0.000 0.980 18 L CA -1.315 53.388 54.840 -0.228 0.000 0.826 18 L CB 3.505 45.593 42.059 0.047 0.000 1.268 18 L HN 0.783 8.794 8.230 -0.183 0.109 0.407 19 L N 6.897 128.018 121.223 -0.171 0.000 2.283 19 L HA 0.291 4.639 4.340 -0.181 -0.117 0.287 19 L C -1.659 174.947 176.870 -0.439 0.000 1.073 19 L CA -0.457 54.247 54.840 -0.227 0.000 0.822 19 L CB -0.829 41.127 42.059 -0.172 0.000 1.186 19 L HN 0.275 8.424 8.230 -0.136 0.000 0.436 20 V N 8.521 128.102 119.914 -0.556 0.000 2.384 20 V HA 0.252 3.681 4.120 -1.152 0.000 0.287 20 V C -1.410 174.242 176.094 -0.737 0.000 1.020 20 V CA -2.697 59.088 62.300 -0.859 0.000 0.850 20 V CB 2.924 34.112 31.823 -1.057 0.000 0.987 20 V HN 0.629 8.562 8.190 -0.427 0.000 0.436 21 E N 7.721 127.209 120.200 -1.187 0.000 2.428 21 E HA -0.099 3.984 4.350 -0.445 0.000 0.257 21 E C 0.605 177.082 176.600 -0.205 0.000 1.197 21 E CA 0.446 56.422 56.400 -0.708 0.000 0.974 21 E CB 0.671 29.858 29.700 -0.854 0.000 0.976 21 E HN 0.478 7.499 8.360 -2.232 0.000 0.463 22 K N -0.992 119.387 120.400 -0.034 0.000 2.469 22 K HA 0.015 4.473 4.320 0.231 0.000 0.201 22 K C 0.018 176.702 176.600 0.139 0.000 1.028 22 K CA 0.828 57.165 56.287 0.084 0.000 1.170 22 K CB -0.198 32.288 32.500 -0.023 0.000 0.874 22 K HN 0.600 8.805 8.250 -0.075 0.000 0.507 23 V N -3.988 116.067 119.914 0.235 0.000 3.432 23 V HA 0.141 4.393 4.120 0.219 0.000 0.298 23 V C -1.683 174.716 176.094 0.509 0.000 1.464 23 V CA -1.260 61.228 62.300 0.313 0.000 1.046 23 V CB 0.817 32.796 31.823 0.260 0.000 0.887 23 V HN -0.563 7.635 8.190 0.174 0.097 0.441 24 W N 2.750 124.151 121.300 0.168 0.000 2.318 24 W HA 0.237 4.910 4.660 0.022 0.000 0.362 24 W C -0.731 175.905 176.519 0.195 0.000 0.978 24 W CA -2.922 54.469 57.345 0.077 0.000 1.509 24 W CB -1.980 27.442 29.460 -0.064 0.000 1.437 24 W HN -0.769 7.748 8.180 0.562 0.000 0.361 25 N N 2.740 121.641 118.700 0.335 0.000 2.178 25 N HA -0.346 4.766 4.740 0.621 0.000 0.222 25 N C 1.176 176.807 175.510 0.202 0.000 1.350 25 N CA 0.637 53.910 53.050 0.371 0.000 0.874 25 N CB 0.499 39.094 38.487 0.179 0.000 1.086 25 N HN -0.374 8.136 8.380 0.216 0.000 0.452 26 F N -3.909 116.181 119.950 0.234 0.000 2.250 26 F HA -0.303 4.188 4.527 -0.059 0.000 0.301 26 F C 0.908 176.713 175.800 0.007 0.000 1.077 26 F CA 2.994 61.040 58.000 0.077 0.000 1.348 26 F CB -1.134 37.948 39.000 0.137 0.000 1.040 26 F HN 0.332 9.119 8.300 0.811 0.000 0.509 27 D N -0.592 119.127 120.400 -1.135 0.000 2.083 27 D HA -0.319 3.816 4.640 -0.842 0.000 0.199 27 D C 1.688 177.761 176.300 -0.378 0.000 0.980 27 D CA 3.853 57.331 54.000 -0.869 0.000 0.851 27 D CB -0.277 40.028 40.800 -0.825 0.000 0.997 27 D HN -0.158 7.404 8.370 -1.311 0.022 0.449 28 D N 0.510 120.721 120.400 -0.316 0.000 2.190 28 D HA -0.299 4.166 4.640 -0.292 0.000 0.200 28 D C 1.898 178.125 176.300 -0.123 0.000 0.992 28 D CA 3.231 57.073 54.000 -0.263 0.000 0.854 28 D CB -0.419 40.163 40.800 -0.363 0.000 0.936 28 D HN 0.059 8.231 8.370 -0.330 0.000 0.462 29 L N 0.218 121.364 121.223 -0.130 0.000 1.961 29 L HA -0.271 3.979 4.340 -0.151 0.000 0.210 29 L C 1.440 178.243 176.870 -0.112 0.000 1.072 29 L CA 3.311 58.029 54.840 -0.203 0.000 0.749 29 L CB -0.376 41.372 42.059 -0.518 0.000 0.889 29 L HN 0.083 8.022 8.230 -0.167 0.190 0.432 30 I N -1.941 118.581 120.570 -0.080 0.000 2.315 30 I HA -0.559 3.622 4.170 0.019 0.000 0.251 30 I C 2.309 178.415 176.117 -0.018 0.000 1.125 30 I CA 3.175 64.468 61.300 -0.012 0.000 1.392 30 I CB -1.257 36.761 38.000 0.030 0.000 1.065 30 I HN 0.257 8.294 8.210 -0.096 0.115 0.424 31 M N -2.006 117.558 119.600 -0.060 0.000 2.349 31 M HA -0.306 4.152 4.480 -0.036 0.000 0.266 31 M C 2.351 178.642 176.300 -0.015 0.000 1.076 31 M CA 1.930 57.196 55.300 -0.057 0.000 1.126 31 M CB -1.206 31.322 32.600 -0.120 0.000 1.392 31 M HN 0.358 8.486 8.290 -0.105 0.099 0.440 32 A N 0.690 123.523 122.820 0.020 0.000 1.873 32 A HA -0.228 4.176 4.320 0.141 0.000 0.215 32 A C 2.052 179.706 177.584 0.117 0.000 1.186 32 A CA 3.204 55.316 52.037 0.124 0.000 0.616 32 A CB -0.907 18.235 19.000 0.237 0.000 0.823 32 A HN 0.238 8.131 8.150 -0.004 0.254 0.442 33 I N -2.286 118.340 120.570 0.094 0.000 2.353 33 I HA -0.502 3.787 4.170 0.200 0.000 0.248 33 I C 1.643 177.821 176.117 0.103 0.000 1.119 33 I CA 3.647 65.030 61.300 0.138 0.000 1.417 33 I CB -0.255 37.834 38.000 0.149 0.000 1.078 33 I HN -0.177 8.066 8.210 0.056 0.000 0.421 34 N N -1.455 117.283 118.700 0.063 0.000 2.453 34 N HA -0.324 4.447 4.740 0.052 0.000 0.183 34 N C 0.545 176.079 175.510 0.039 0.000 1.041 34 N CA 3.228 56.304 53.050 0.044 0.000 0.900 34 N CB 0.371 38.871 38.487 0.022 0.000 0.961 34 N HN -0.040 8.262 8.380 0.048 0.107 0.443 35 S N -1.162 114.567 115.700 0.048 0.000 2.387 35 S HA -0.158 4.328 4.470 0.028 0.000 0.221 35 S C 0.774 175.400 174.600 0.043 0.000 1.041 35 S CA 2.340 60.566 58.200 0.043 0.000 0.959 35 S CB 0.358 63.588 63.200 0.050 0.000 0.843 35 S HN -0.836 7.328 8.310 0.064 0.185 0.488 36 K N -0.309 120.135 120.400 0.073 0.000 2.025 36 K HA -0.145 4.173 4.320 -0.004 0.000 0.207 36 K C 2.612 179.134 176.600 -0.129 0.000 1.049 36 K CA 2.013 58.303 56.287 0.005 0.000 0.933 36 K CB 0.192 32.826 32.500 0.223 0.000 0.714 36 K HN -0.637 7.685 8.250 0.120 0.000 0.438 37 I N -3.649 116.900 120.570 -0.034 0.000 3.176 37 I HA -0.209 3.899 4.170 -0.104 0.000 0.275 37 I C 1.039 177.135 176.117 -0.036 0.000 1.298 37 I CA 2.333 63.618 61.300 -0.025 0.000 1.445 37 I CB -0.785 37.282 38.000 0.112 0.000 1.075 37 I HN 0.310 8.440 8.210 0.046 0.107 0.482 38 S N 0.173 115.865 115.700 -0.012 0.000 2.465 38 S HA -0.375 4.112 4.470 0.029 0.000 0.241 38 S C 1.222 175.825 174.600 0.005 0.000 1.000 38 S CA 2.542 60.753 58.200 0.018 0.000 0.964 38 S CB -0.327 62.896 63.200 0.039 0.000 0.763 38 S HN 0.080 8.259 8.310 -0.002 0.131 0.512 39 N N 0.531 119.193 118.700 -0.062 0.000 2.069 39 N HA -0.274 4.455 4.740 -0.018 0.000 0.196 39 N C 1.828 177.196 175.510 -0.236 0.000 1.024 39 N CA 2.965 55.959 53.050 -0.093 0.000 0.869 39 N CB 0.082 38.477 38.487 -0.153 0.000 1.035 39 N HN -0.518 7.757 8.380 -0.090 0.051 0.434 40 T N -1.673 112.705 114.554 -0.292 0.000 2.777 40 T HA -0.200 3.819 4.350 -0.553 0.000 0.266 40 T C -0.327 173.896 174.700 -0.794 0.000 1.040 40 T CA 1.925 63.740 62.100 -0.475 0.000 1.141 40 T CB 0.680 69.388 68.868 -0.267 0.000 0.868 40 T HN -0.591 7.537 8.240 -0.198 -0.007 0.444 41 H N -4.267 114.781 119.070 -0.036 0.000 2.690 41 H HA -0.312 4.230 4.556 -0.022 0.000 0.309 41 H C -0.446 174.868 175.328 -0.024 0.000 1.138 41 H CA 0.233 56.265 56.048 -0.027 0.000 1.142 41 H CB -2.795 26.951 29.762 -0.026 0.000 1.410 41 H HN -0.307 7.826 8.280 -0.093 0.091 0.409 42 I N -5.084 115.483 120.570 -0.005 0.000 3.812 42 I HA 0.173 4.389 4.170 0.077 0.000 0.292 42 I C -0.967 175.154 176.117 0.007 0.000 1.206 42 I CA -0.021 61.286 61.300 0.010 0.000 1.370 42 I CB 1.951 39.917 38.000 -0.056 0.000 1.328 42 I HN -0.210 7.952 8.210 -0.070 0.005 0.453 43 S N -1.993 113.702 115.700 -0.009 0.000 2.277 43 S HA 0.156 4.632 4.470 0.009 0.000 0.230 43 S C -2.158 172.446 174.600 0.007 0.000 0.893 43 S CA -1.443 56.757 58.200 0.000 0.000 1.044 43 S CB 1.231 64.427 63.200 -0.006 0.000 1.252 43 S HN -0.462 7.831 8.310 -0.028 0.000 0.393 44 P HA 0.182 4.631 4.420 0.049 0.000 0.312 44 P C -0.892 176.421 177.300 0.022 0.000 1.307 44 P CA -0.355 62.764 63.100 0.032 0.000 0.738 44 P CB 0.785 32.502 31.700 0.029 0.000 1.422 45 I N -6.214 114.366 120.570 0.017 0.000 2.785 45 I HA 0.304 4.449 4.170 -0.042 0.000 0.302 45 I C -0.497 175.612 176.117 -0.013 0.000 1.069 45 I CA -1.414 59.871 61.300 -0.025 0.000 1.045 45 I CB 2.236 40.198 38.000 -0.063 0.000 1.236 45 I HN -0.115 8.112 8.210 0.029 0.000 0.429 46 T N -2.400 112.139 114.554 -0.024 0.000 3.043 46 T HA 0.015 4.381 4.350 0.027 0.000 0.272 46 T C -0.310 174.403 174.700 0.021 0.000 0.990 46 T CA -0.298 61.809 62.100 0.010 0.000 0.897 46 T CB 0.766 69.643 68.868 0.016 0.000 1.111 46 T HN 0.052 8.258 8.240 -0.056 0.000 0.529 47 K N 1.682 122.071 120.400 -0.018 0.000 2.471 47 K HA 0.247 4.604 4.320 0.063 0.000 0.252 47 K C -1.168 175.437 176.600 0.009 0.000 0.938 47 K CA -0.953 55.343 56.287 0.015 0.000 0.796 47 K CB 2.080 34.590 32.500 0.016 0.000 1.161 47 K HN -0.742 7.465 8.250 -0.071 0.000 0.425 48 I N -1.084 119.536 120.570 0.084 0.000 2.466 48 I HA 0.423 4.755 4.170 0.050 -0.132 0.289 48 I C -2.115 174.106 176.117 0.173 0.000 1.026 48 I CA -1.597 59.759 61.300 0.093 0.000 1.078 48 I CB 3.108 41.155 38.000 0.079 0.000 1.249 48 I HN 0.060 8.340 8.210 0.116 0.000 0.429 49 K N 6.714 127.213 120.400 0.165 0.000 2.292 49 K HA 0.452 5.049 4.320 0.225 -0.142 0.270 49 K C -0.830 175.853 176.600 0.138 0.000 1.062 49 K CA -1.364 55.024 56.287 0.168 0.000 0.916 49 K CB 1.725 34.287 32.500 0.103 0.000 1.166 49 K HN -0.203 8.128 8.250 0.137 0.000 0.458 50 Y N 4.290 124.613 120.300 0.038 0.000 2.352 50 Y HA 0.845 5.575 4.550 -0.078 -0.226 0.326 50 Y C -1.497 174.431 175.900 0.046 0.000 1.166 50 Y CA -3.282 54.809 58.100 -0.015 0.000 1.182 50 Y CB 2.282 40.727 38.460 -0.024 0.000 1.216 50 Y HN 0.460 9.041 8.280 0.502 0.000 0.474 51 Q N 1.641 121.384 119.800 -0.095 0.000 2.368 51 Q HA -0.143 4.081 4.340 -0.193 0.000 0.237 51 Q C -0.588 175.279 176.000 -0.222 0.000 0.987 51 Q CA 0.383 56.094 55.803 -0.153 0.000 0.896 51 Q CB 1.547 30.281 28.738 -0.006 0.000 1.241 51 Q HN -0.163 8.136 8.270 0.047 0.000 0.485 52 D N 0.506 120.785 120.400 -0.202 0.000 2.497 52 D HA 0.247 4.895 4.640 0.012 0.000 0.243 52 D C 0.836 177.111 176.300 -0.042 0.000 1.039 52 D CA -1.567 52.370 54.000 -0.106 0.000 1.052 52 D CB 3.832 44.533 40.800 -0.165 0.000 1.344 52 D HN -0.528 7.732 8.370 -0.184 0.000 0.553 53 E N 0.116 120.308 120.200 -0.013 0.000 2.058 53 E HA -0.354 4.107 4.350 -0.010 -0.117 0.194 53 E C 0.877 177.457 176.600 -0.033 0.000 0.997 53 E CA 2.546 58.936 56.400 -0.017 0.000 0.801 53 E CB -0.192 29.501 29.700 -0.012 0.000 0.746 53 E HN 0.037 8.403 8.360 0.009 0.000 0.450 54 D N -1.483 118.886 120.400 -0.052 0.000 2.271 54 D HA -0.239 4.371 4.640 -0.050 0.000 0.207 54 D C 0.892 177.147 176.300 -0.075 0.000 0.983 54 D CA 0.804 54.764 54.000 -0.066 0.000 0.878 54 D CB 0.129 40.876 40.800 -0.088 0.000 0.920 54 D HN -0.195 8.143 8.370 -0.053 0.000 0.479 55 G N -3.173 105.579 108.800 -0.080 0.000 2.157 55 G HA2 -0.342 3.654 3.960 -0.042 0.000 0.239 55 G HA3 -0.342 3.586 3.960 -0.053 0.000 0.239 55 G C -1.567 173.256 174.900 -0.128 0.000 0.982 55 G CA -0.062 44.995 45.100 -0.071 0.000 0.650 55 G HN -0.304 7.745 8.290 -0.079 0.193 0.527 56 D N 0.022 120.296 120.400 -0.211 0.000 2.193 56 D HA 0.230 4.603 4.640 -0.446 0.000 0.244 56 D C -0.316 175.744 176.300 -0.399 0.000 1.064 56 D CA -1.251 52.506 54.000 -0.404 0.000 0.845 56 D CB 1.143 41.679 40.800 -0.439 0.000 1.148 56 D HN -0.495 7.719 8.370 -0.187 0.044 0.464 57 F N -0.039 119.817 119.950 -0.156 0.000 2.518 57 F HA -0.017 4.463 4.527 -0.276 -0.118 0.359 57 F C -0.518 175.140 175.800 -0.236 0.000 1.118 57 F CA -1.196 56.678 58.000 -0.209 0.000 1.287 57 F CB 0.238 39.153 39.000 -0.141 0.000 1.132 57 F HN 0.145 7.871 8.300 -0.957 0.000 0.587 58 V N -3.320 116.510 119.914 -0.141 0.000 2.841 58 V HA 0.310 4.461 4.120 0.052 0.000 0.310 58 V C -1.405 174.715 176.094 0.044 0.000 1.090 58 V CA -2.468 59.766 62.300 -0.112 0.000 0.930 58 V CB 2.947 34.603 31.823 -0.278 0.000 1.014 58 V HN 0.917 8.797 8.190 -0.337 0.107 0.425 59 V N 2.218 122.231 119.914 0.165 0.000 2.999 59 V HA -0.210 4.043 4.120 0.221 0.000 0.307 59 V C -0.811 175.487 176.094 0.340 0.000 1.084 59 V CA 1.395 63.829 62.300 0.223 0.000 1.155 59 V CB 0.351 32.276 31.823 0.169 0.000 0.975 59 V HN 0.029 8.305 8.190 0.144 0.000 0.490 60 L N 4.598 126.008 121.223 0.311 0.000 2.541 60 L HA 0.431 4.928 4.340 0.262 0.000 0.266 60 L C -2.010 174.973 176.870 0.189 0.000 0.966 60 L CA -0.203 54.805 54.840 0.280 0.000 0.871 60 L CB 2.292 44.537 42.059 0.311 0.000 1.232 60 L HN 0.436 8.818 8.230 0.253 0.000 0.408 61 G N 3.234 112.124 108.800 0.150 0.000 4.956 61 G HA2 0.129 4.195 3.960 0.176 0.000 0.263 61 G HA3 0.129 4.153 3.960 0.106 0.000 0.263 61 G C -1.540 173.387 174.900 0.046 0.000 0.958 61 G CA 0.348 45.527 45.100 0.132 0.000 0.749 61 G HN 0.445 8.814 8.290 0.130 0.000 0.356 62 S N -0.990 114.724 115.700 0.023 0.000 2.656 62 S HA 0.200 4.178 4.470 -0.821 0.000 0.273 62 S C -1.470 173.176 174.600 0.076 0.000 1.168 62 S CA -2.065 55.981 58.200 -0.256 0.000 0.817 62 S CB 2.549 65.586 63.200 -0.273 0.000 1.146 62 S HN -0.833 7.548 8.310 0.118 0.000 0.475 63 D N 0.464 120.881 120.400 0.028 0.000 2.194 63 D HA -0.165 4.800 4.640 0.543 0.000 0.204 63 D C 1.467 177.836 176.300 0.114 0.000 0.964 63 D CA 2.479 56.650 54.000 0.286 0.000 0.846 63 D CB -0.077 40.912 40.800 0.314 0.000 0.962 63 D HN 0.456 8.645 8.370 -0.301 0.000 0.490 64 E N -2.493 117.723 120.200 0.027 0.000 2.409 64 E HA -0.210 4.139 4.350 -0.002 0.000 0.198 64 E C 1.056 177.671 176.600 0.026 0.000 1.024 64 E CA 2.468 58.873 56.400 0.007 0.000 0.861 64 E CB -0.182 29.511 29.700 -0.011 0.000 0.788 64 E HN 0.265 8.606 8.360 -0.031 0.000 0.521 65 D N -3.338 117.099 120.400 0.062 0.000 2.454 65 D HA 0.100 4.788 4.640 0.080 0.000 0.214 65 D C -0.147 176.156 176.300 0.006 0.000 1.088 65 D CA 1.094 55.138 54.000 0.073 0.000 0.855 65 D CB 1.404 42.285 40.800 0.134 0.000 1.025 65 D HN -0.612 7.632 8.370 0.085 0.177 0.502 66 W N -0.423 120.821 121.300 -0.093 0.000 2.812 66 W HA 0.038 4.557 4.660 -0.234 0.000 0.263 66 W C -0.529 175.950 176.519 -0.066 0.000 1.284 66 W CA 0.718 58.008 57.345 -0.092 0.000 1.430 66 W CB 1.887 31.384 29.460 0.063 0.000 1.088 66 W HN -0.536 7.653 8.180 0.247 0.140 0.623 67 N N 0.804 119.313 118.700 -0.318 0.000 2.349 67 N HA -0.068 4.199 4.740 -0.788 0.000 0.180 67 N C 1.188 176.540 175.510 -0.264 0.000 1.024 67 N CA 2.538 55.321 53.050 -0.445 0.000 0.869 67 N CB 0.440 38.773 38.487 -0.256 0.000 1.022 67 N HN 0.275 8.502 8.380 -0.092 0.098 0.433 68 V N -0.747 119.089 119.914 -0.131 0.000 2.660 68 V HA -0.372 3.711 4.120 -0.062 0.000 0.257 68 V C 0.293 176.363 176.094 -0.039 0.000 1.088 68 V CA 3.436 65.702 62.300 -0.057 0.000 1.106 68 V CB 0.012 31.839 31.823 0.007 0.000 0.686 68 V HN -0.645 7.491 8.190 -0.091 0.000 0.481 69 A N -4.155 118.607 122.820 -0.097 0.000 1.911 69 A HA -0.123 4.279 4.320 0.136 0.000 0.212 69 A C 0.708 178.236 177.584 -0.094 0.000 1.189 69 A CA 1.768 53.789 52.037 -0.027 0.000 0.639 69 A CB 0.479 19.310 19.000 -0.282 0.000 0.839 69 A HN -0.228 7.776 8.150 -0.180 0.038 0.449 70 K N -0.561 119.670 120.400 -0.282 0.000 2.001 70 K HA -0.458 3.719 4.320 -0.238 0.000 0.214 70 K C 2.287 178.774 176.600 -0.188 0.000 1.050 70 K CA 3.796 59.887 56.287 -0.327 0.000 0.934 70 K CB -0.238 31.878 32.500 -0.641 0.000 0.718 70 K HN -0.640 7.269 8.250 -0.419 0.090 0.443 71 E N -2.641 117.455 120.200 -0.174 0.000 2.273 71 E HA -0.312 3.969 4.350 -0.114 0.000 0.198 71 E C 2.335 178.890 176.600 -0.074 0.000 1.002 71 E CA 2.426 58.759 56.400 -0.112 0.000 0.828 71 E CB -0.249 29.395 29.700 -0.094 0.000 0.747 71 E HN -0.122 8.113 8.360 -0.208 0.000 0.491 72 M N -0.841 118.724 119.600 -0.058 0.000 2.287 72 M HA -0.227 4.236 4.480 -0.028 0.000 0.266 72 M C 1.397 177.671 176.300 -0.044 0.000 1.079 72 M CA 2.697 57.981 55.300 -0.027 0.000 1.146 72 M CB 0.210 32.824 32.600 0.022 0.000 1.374 72 M HN -0.274 7.778 8.290 -0.066 0.199 0.435 73 L N -0.322 120.864 121.223 -0.060 0.000 2.021 73 L HA -0.440 4.004 4.340 -0.108 -0.169 0.215 73 L C 2.196 179.006 176.870 -0.101 0.000 1.074 73 L CA 3.174 57.957 54.840 -0.095 0.000 0.760 73 L CB -0.665 41.337 42.059 -0.095 0.000 0.889 73 L HN -0.117 7.963 8.230 -0.063 0.113 0.433 74 A N -3.505 119.266 122.820 -0.081 0.000 1.940 74 A HA -0.317 3.961 4.320 -0.070 0.000 0.219 74 A C 2.118 179.668 177.584 -0.056 0.000 1.176 74 A CA 3.090 55.087 52.037 -0.067 0.000 0.631 74 A CB -0.974 17.991 19.000 -0.060 0.000 0.814 74 A HN -0.370 7.736 8.150 -0.081 -0.005 0.446 75 E N -3.069 117.100 120.200 -0.051 0.000 2.285 75 E HA -0.141 4.189 4.350 -0.034 0.000 0.194 75 E C 1.160 177.735 176.600 -0.041 0.000 0.997 75 E CA 1.502 57.879 56.400 -0.039 0.000 0.845 75 E CB 0.134 29.816 29.700 -0.030 0.000 0.782 75 E HN -0.201 7.989 8.360 -0.052 0.138 0.491 76 N N -2.627 116.038 118.700 -0.058 0.000 2.392 76 N HA -0.028 4.687 4.740 -0.041 0.000 0.177 76 N C -0.064 175.394 175.510 -0.086 0.000 1.066 76 N CA 0.339 53.349 53.050 -0.067 0.000 0.895 76 N CB 0.982 39.415 38.487 -0.090 0.000 0.988 76 N HN 0.092 8.176 8.380 -0.069 0.254 0.457 77 N N -4.423 114.221 118.700 -0.093 0.000 2.754 77 N HA -0.416 4.281 4.740 -0.072 0.000 0.248 77 N C -2.161 173.258 175.510 -0.151 0.000 1.093 77 N CA 1.563 54.563 53.050 -0.082 0.000 0.699 77 N CB -1.729 36.740 38.487 -0.030 0.000 1.016 77 N HN 0.388 8.479 8.380 -0.086 0.237 0.552 78 E N -2.108 117.899 120.200 -0.321 0.000 2.218 78 E HA 0.220 4.181 4.350 -0.648 0.000 0.263 78 E C -1.699 174.528 176.600 -0.622 0.000 0.879 78 E CA -1.477 54.440 56.400 -0.806 0.000 0.762 78 E CB 1.231 30.096 29.700 -1.391 0.000 1.166 78 E HN -0.545 7.649 8.360 -0.270 0.004 0.415 79 K N 3.945 124.121 120.400 -0.374 0.000 2.444 79 K HA 0.002 4.266 4.320 -0.094 0.000 0.193 79 K C -1.311 175.314 176.600 0.041 0.000 1.024 79 K CA 0.486 56.728 56.287 -0.076 0.000 1.077 79 K CB 0.377 32.910 32.500 0.056 0.000 0.833 79 K HN 0.523 8.656 8.250 -0.196 0.000 0.517 80 F N -6.486 113.506 119.950 0.071 0.000 2.671 80 F HA 0.151 4.906 4.527 0.113 -0.160 0.373 80 F C -2.414 173.462 175.800 0.125 0.000 1.122 80 F CA -2.317 55.739 58.000 0.093 0.000 1.082 80 F CB 2.383 41.414 39.000 0.053 0.000 1.399 80 F HN -0.984 6.486 8.300 -1.246 0.081 0.509 81 L N -1.701 119.734 121.223 0.352 0.000 2.568 81 L HA 0.318 4.747 4.340 0.149 0.000 0.257 81 L C -2.446 174.463 176.870 0.064 0.000 1.024 81 L CA -0.948 53.990 54.840 0.163 0.000 0.854 81 L CB 4.632 46.754 42.059 0.106 0.000 1.460 81 L HN 0.102 8.569 8.230 0.396 0.000 0.409 82 N N 1.696 120.386 118.700 -0.017 0.000 2.346 82 N HA 0.160 4.881 4.740 -0.031 0.000 0.289 82 N C -1.793 173.648 175.510 -0.116 0.000 1.027 82 N CA -0.657 52.372 53.050 -0.035 0.000 0.864 82 N CB 2.251 40.764 38.487 0.044 0.000 1.370 82 N HN 0.279 8.666 8.380 0.011 0.000 0.481 83 I N 3.160 123.640 120.570 -0.150 0.000 2.646 83 I HA 0.439 4.713 4.170 -0.079 -0.152 0.299 83 I C -1.450 174.629 176.117 -0.063 0.000 1.036 83 I CA -2.483 58.739 61.300 -0.130 0.000 1.074 83 I CB 3.380 41.248 38.000 -0.222 0.000 1.258 83 I HN 0.029 8.169 8.210 -0.116 0.000 0.430 84 R N 4.248 124.731 120.500 -0.029 0.000 2.393 84 R HA 0.443 4.901 4.340 -0.045 -0.144 0.310 84 R C -1.462 174.818 176.300 -0.034 0.000 0.968 84 R CA -1.378 54.710 56.100 -0.019 0.000 0.867 84 R CB 2.116 32.417 30.300 0.002 0.000 1.124 84 R HN 0.592 8.755 8.270 0.007 0.111 0.450 85 L N 6.347 127.474 121.223 -0.160 0.000 2.377 85 L HA 0.415 4.593 4.340 -0.270 0.000 0.270 85 L C -1.664 175.154 176.870 -0.088 0.000 0.991 85 L CA -0.842 53.767 54.840 -0.385 0.000 0.851 85 L CB 2.040 43.346 42.059 -1.254 0.000 1.218 85 L HN 0.781 8.828 8.230 -0.152 0.091 0.420 86 Y N 0.000 120.253 120.300 -0.079 0.000 2.660 86 Y HA 0.000 4.599 4.550 0.082 0.000 0.201 86 Y CA 0.000 58.110 58.100 0.016 0.000 1.940 86 Y CB 0.000 38.439 38.460 -0.035 0.000 1.050 86 Y HN 0.000 8.072 8.280 -0.346 0.000 0.758