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 2ko6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKCKRLNEVI ELLQPAWQKE PDFNLLQFLQ KLAKESGFDG ELADLTDDIL DATA SEQUENCE IYHLKMRDSA KDAVIPGLQK DYEEDFKTAL LRARGVIKE 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 M HA 0.000 4.488 4.480 0.014 0.000 0.227 1 M C 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 K N 0.204 120.616 120.400 0.019 0.000 2.358 2 K HA 0.102 4.432 4.320 0.016 0.000 0.197 2 K C -0.579 176.034 176.600 0.022 0.000 1.025 2 K CA -0.468 55.830 56.287 0.018 0.000 1.104 2 K CB 0.254 32.764 32.500 0.016 0.000 0.855 2 K HN 0.043 8.305 8.250 0.020 0.000 0.531 3 C N 1.617 120.934 119.300 0.028 0.000 2.168 3 C HA 0.197 4.674 4.460 0.028 0.000 0.333 3 C C 0.148 175.157 174.990 0.033 0.000 1.106 3 C CA -2.048 56.990 59.018 0.032 0.000 1.574 3 C CB -0.663 27.104 27.740 0.044 0.000 2.055 3 C HN -0.137 8.058 8.230 0.030 0.053 0.473 4 K N 4.849 125.264 120.400 0.026 0.000 2.209 4 K HA -0.368 3.968 4.320 0.026 0.000 0.204 4 K C 1.491 178.107 176.600 0.025 0.000 1.048 4 K CA 3.515 59.816 56.287 0.024 0.000 0.940 4 K CB -0.108 32.403 32.500 0.018 0.000 0.729 4 K HN 0.291 8.554 8.250 0.022 0.000 0.451 5 R N -2.318 118.195 120.500 0.022 0.000 2.096 5 R HA -0.340 4.166 4.340 0.008 -0.161 0.240 5 R C 2.049 178.366 176.300 0.029 0.000 1.139 5 R CA 3.004 59.114 56.100 0.016 0.000 0.952 5 R CB -1.617 28.688 30.300 0.009 0.000 0.854 5 R HN 0.235 8.502 8.270 0.021 0.016 0.436 6 L N -0.727 120.528 121.223 0.054 0.000 2.056 6 L HA -0.145 4.269 4.340 0.123 0.000 0.207 6 L C 1.745 178.673 176.870 0.097 0.000 1.078 6 L CA 2.815 57.716 54.840 0.102 0.000 0.749 6 L CB -0.849 41.280 42.059 0.116 0.000 0.901 6 L HN -0.147 8.021 8.230 0.050 0.091 0.433 7 N N -0.968 117.770 118.700 0.063 0.000 2.106 7 N HA -0.310 4.464 4.740 0.056 0.000 0.188 7 N C 2.295 177.834 175.510 0.049 0.000 1.029 7 N CA 3.027 56.108 53.050 0.052 0.000 0.848 7 N CB -0.231 38.277 38.487 0.036 0.000 1.007 7 N HN -0.507 7.812 8.380 0.052 0.092 0.423 8 E N -0.762 119.461 120.200 0.040 0.000 2.106 8 E HA -0.249 4.120 4.350 0.032 0.000 0.192 8 E C 2.325 178.948 176.600 0.038 0.000 0.984 8 E CA 2.695 59.115 56.400 0.033 0.000 0.806 8 E CB -0.162 29.553 29.700 0.025 0.000 0.750 8 E HN -0.262 8.120 8.360 0.036 0.000 0.458 9 V N -4.505 115.434 119.914 0.041 0.000 2.427 9 V HA -0.342 3.796 4.120 0.030 0.000 0.248 9 V C 1.436 177.587 176.094 0.095 0.000 1.051 9 V CA 3.176 65.502 62.300 0.044 0.000 1.048 9 V CB 0.178 31.993 31.823 -0.013 0.000 0.666 9 V HN -0.774 7.439 8.190 0.039 0.000 0.456 10 I N -1.602 119.041 120.570 0.121 0.000 3.176 10 I HA -0.222 4.035 4.170 0.145 0.000 0.275 10 I C 1.228 177.383 176.117 0.064 0.000 1.298 10 I CA 1.677 63.046 61.300 0.114 0.000 1.445 10 I CB -1.726 36.338 38.000 0.107 0.000 1.075 10 I HN -0.259 8.020 8.210 0.115 0.000 0.482 11 E N 0.258 120.489 120.200 0.052 0.000 2.014 11 E HA -0.157 4.210 4.350 0.029 0.000 0.190 11 E C 1.141 177.760 176.600 0.032 0.000 0.980 11 E CA 2.320 58.741 56.400 0.035 0.000 0.807 11 E CB 0.218 29.935 29.700 0.028 0.000 0.770 11 E HN -0.516 7.697 8.360 0.055 0.180 0.451 12 L N -7.299 113.946 121.223 0.036 0.000 2.425 12 L HA 0.344 4.697 4.340 0.022 0.000 0.215 12 L C 1.613 178.510 176.870 0.045 0.000 1.065 12 L CA 1.086 55.944 54.840 0.030 0.000 0.842 12 L CB -0.108 41.963 42.059 0.019 0.000 1.033 12 L HN -0.716 7.538 8.230 0.040 0.000 0.474 13 L N -0.659 120.602 121.223 0.063 0.000 2.558 13 L HA -0.050 4.345 4.340 0.092 0.000 0.225 13 L C 1.299 178.231 176.870 0.105 0.000 1.128 13 L CA 0.573 55.467 54.840 0.090 0.000 0.868 13 L CB 0.779 42.889 42.059 0.085 0.000 1.006 13 L HN -0.294 7.972 8.230 0.061 0.000 0.454 14 Q N 1.255 121.107 119.800 0.087 0.000 2.047 14 Q HA -0.274 4.130 4.340 0.106 0.000 0.211 14 Q C -0.848 175.177 176.000 0.041 0.000 1.005 14 Q CA 4.610 60.455 55.803 0.070 0.000 0.866 14 Q CB -2.600 26.160 28.738 0.036 0.000 0.938 14 Q HN 0.335 8.577 8.270 0.072 0.071 0.414 15 P HA -0.138 4.284 4.420 0.004 0.000 0.216 15 P C 0.849 178.173 177.300 0.040 0.000 1.153 15 P CA 2.341 65.455 63.100 0.023 0.000 0.848 15 P CB -0.862 30.852 31.700 0.024 0.000 0.787 16 A N -1.807 121.062 122.820 0.081 0.000 1.865 16 A HA -0.185 4.223 4.320 0.147 0.000 0.217 16 A C 2.967 180.606 177.584 0.092 0.000 1.191 16 A CA 2.676 54.807 52.037 0.157 0.000 0.623 16 A CB -0.915 18.230 19.000 0.241 0.000 0.826 16 A HN -0.678 7.521 8.150 0.082 0.000 0.444 17 W N -1.148 119.902 121.300 -0.416 0.000 2.519 17 W HA -0.159 3.306 4.660 -1.992 0.000 0.266 17 W C 0.656 176.899 176.519 -0.460 0.000 1.253 17 W CA 0.963 57.741 57.345 -0.946 0.000 1.274 17 W CB -0.160 28.828 29.460 -0.786 0.000 1.114 17 W HN 0.021 8.232 8.180 0.050 0.000 0.596 18 Q N -3.099 116.632 119.800 -0.114 0.000 2.435 18 Q HA -0.185 4.022 4.340 -0.221 0.000 0.207 18 Q C 1.460 177.422 176.000 -0.064 0.000 0.956 18 Q CA 1.478 57.202 55.803 -0.132 0.000 0.917 18 Q CB -0.652 28.030 28.738 -0.095 0.000 0.997 18 Q HN -0.513 7.607 8.270 -0.044 0.124 0.497 19 K N -2.399 117.994 120.400 -0.012 0.000 2.296 19 K HA -0.013 4.318 4.320 0.019 0.000 0.200 19 K C -0.462 176.173 176.600 0.058 0.000 1.048 19 K CA 0.258 56.564 56.287 0.031 0.000 0.966 19 K CB 0.446 32.980 32.500 0.057 0.000 0.754 19 K HN -0.663 7.437 8.250 -0.003 0.148 0.466 20 E N -1.779 118.468 120.200 0.077 0.000 3.428 20 E HA 0.305 4.749 4.350 0.157 0.000 0.286 20 E C -2.062 174.654 176.600 0.193 0.000 1.204 20 E CA -2.398 54.111 56.400 0.181 0.000 1.015 20 E CB 0.422 30.285 29.700 0.272 0.000 1.370 20 E HN -0.818 7.386 8.360 0.008 0.161 0.391 21 P HA 0.136 4.203 4.420 -0.664 -0.046 0.241 21 P C -0.825 176.485 177.300 0.017 0.000 1.191 21 P CA 0.478 63.423 63.100 -0.259 0.000 0.771 21 P CB 0.294 31.762 31.700 -0.387 0.000 0.929 22 D N -3.108 117.411 120.400 0.200 0.000 2.144 22 D HA -0.185 4.502 4.640 0.079 0.000 0.200 22 D C 0.008 176.451 176.300 0.239 0.000 0.978 22 D CA 1.291 55.403 54.000 0.186 0.000 0.833 22 D CB 0.098 41.011 40.800 0.188 0.000 0.961 22 D HN -0.078 8.365 8.370 0.236 0.069 0.470 23 F N -1.443 118.675 119.950 0.279 0.000 2.471 23 F HA -0.086 4.575 4.527 0.224 0.000 0.353 23 F C 0.220 176.284 175.800 0.439 0.000 1.113 23 F CA 0.460 58.656 58.000 0.326 0.000 1.262 23 F CB 0.353 39.575 39.000 0.371 0.000 1.146 23 F HN -0.716 8.128 8.300 0.906 0.000 0.578 24 N N 2.660 121.609 118.700 0.415 0.000 2.290 24 N HA -0.126 4.888 4.740 0.457 0.000 0.269 24 N C 1.325 177.032 175.510 0.328 0.000 1.295 24 N CA 0.196 53.473 53.050 0.380 0.000 0.932 24 N CB 0.693 39.299 38.487 0.198 0.000 1.128 24 N HN 0.102 8.649 8.380 0.278 0.000 0.532 25 L N 0.548 121.892 121.223 0.202 0.000 1.976 25 L HA -0.192 3.827 4.340 -0.534 0.000 0.209 25 L C 1.308 178.103 176.870 -0.125 0.000 1.071 25 L CA 4.053 58.832 54.840 -0.101 0.000 0.746 25 L CB -0.581 41.497 42.059 0.032 0.000 0.890 25 L HN 0.243 8.621 8.230 0.248 0.000 0.432 26 L N -3.426 117.790 121.223 -0.012 0.000 2.291 26 L HA -0.200 4.110 4.340 -0.051 0.000 0.214 26 L C 2.126 179.016 176.870 0.032 0.000 1.120 26 L CA 2.630 57.465 54.840 -0.007 0.000 0.799 26 L CB -2.057 40.014 42.059 0.019 0.000 0.925 26 L HN 0.104 8.353 8.230 0.031 0.000 0.446 27 Q N -1.071 118.797 119.800 0.114 0.000 2.083 27 Q HA -0.218 4.230 4.340 0.180 0.000 0.198 27 Q C 2.834 178.993 176.000 0.264 0.000 0.969 27 Q CA 2.819 58.762 55.803 0.233 0.000 0.838 27 Q CB -0.541 28.377 28.738 0.300 0.000 0.900 27 Q HN 0.148 8.365 8.270 0.124 0.127 0.436 28 F N 1.873 121.848 119.950 0.042 0.000 2.146 28 F HA -0.222 4.176 4.527 -0.214 0.000 0.298 28 F C 1.706 177.345 175.800 -0.267 0.000 1.096 28 F CA 3.108 60.997 58.000 -0.184 0.000 1.275 28 F CB 0.355 39.104 39.000 -0.418 0.000 1.008 28 F HN -0.097 8.368 8.300 0.276 0.000 0.480 29 L N -1.697 119.422 121.223 -0.173 0.000 2.046 29 L HA -0.439 3.744 4.340 -0.262 0.000 0.208 29 L C 1.927 178.657 176.870 -0.232 0.000 1.077 29 L CA 3.629 58.334 54.840 -0.226 0.000 0.747 29 L CB -0.672 41.278 42.059 -0.181 0.000 0.896 29 L HN -0.497 7.674 8.230 -0.098 0.000 0.432 30 Q N -1.633 118.087 119.800 -0.134 0.000 2.167 30 Q HA -0.302 4.004 4.340 -0.058 0.000 0.202 30 Q C 2.379 178.310 176.000 -0.115 0.000 0.970 30 Q CA 2.772 58.533 55.803 -0.070 0.000 0.855 30 Q CB -0.823 27.925 28.738 0.018 0.000 0.911 30 Q HN 0.012 8.232 8.270 -0.084 0.000 0.438 31 K N 0.433 120.705 120.400 -0.213 0.000 1.985 31 K HA -0.242 3.976 4.320 -0.170 0.000 0.210 31 K C 2.395 178.802 176.600 -0.321 0.000 1.047 31 K CA 2.471 58.581 56.287 -0.296 0.000 0.932 31 K CB -0.452 31.726 32.500 -0.537 0.000 0.716 31 K HN -0.568 7.470 8.250 -0.220 0.081 0.439 32 L N -3.588 117.357 121.223 -0.463 0.000 2.141 32 L HA -0.174 3.967 4.340 -0.331 0.000 0.209 32 L C 1.635 178.345 176.870 -0.267 0.000 1.094 32 L CA 3.325 57.936 54.840 -0.381 0.000 0.763 32 L CB -1.036 40.750 42.059 -0.456 0.000 0.908 32 L HN -0.461 7.409 8.230 -0.601 0.000 0.437 33 A N -0.159 122.499 122.820 -0.270 0.000 1.873 33 A HA -0.296 3.802 4.320 -0.371 0.000 0.215 33 A C 2.197 179.743 177.584 -0.062 0.000 1.186 33 A CA 3.118 55.003 52.037 -0.254 0.000 0.616 33 A CB -0.746 18.057 19.000 -0.329 0.000 0.823 33 A HN 0.061 8.017 8.150 -0.284 0.024 0.442 34 K N -2.602 117.790 120.400 -0.014 0.000 2.211 34 K HA -0.307 4.066 4.320 0.089 0.000 0.203 34 K C 2.501 179.101 176.600 -0.000 0.000 1.050 34 K CA 2.923 59.228 56.287 0.031 0.000 0.945 34 K CB -0.123 32.391 32.500 0.024 0.000 0.732 34 K HN -0.337 7.882 8.250 -0.052 0.000 0.451 35 E N -2.175 118.001 120.200 -0.040 0.000 2.208 35 E HA -0.110 4.244 4.350 0.007 0.000 0.193 35 E C 1.743 178.338 176.600 -0.008 0.000 0.988 35 E CA 1.520 57.909 56.400 -0.018 0.000 0.828 35 E CB -0.773 28.905 29.700 -0.035 0.000 0.763 35 E HN -0.422 7.875 8.360 -0.083 0.013 0.478 36 S N -2.994 112.689 115.700 -0.028 0.000 2.561 36 S HA -0.025 4.466 4.470 0.034 0.000 0.225 36 S C 0.025 174.644 174.600 0.031 0.000 0.977 36 S CA 0.239 58.444 58.200 0.007 0.000 0.926 36 S CB 0.348 63.505 63.200 -0.071 0.000 0.769 36 S HN -0.545 7.601 8.310 -0.068 0.122 0.533 37 G N 0.405 109.225 108.800 0.033 0.000 2.248 37 G HA2 -0.295 3.752 3.960 0.028 0.000 0.252 37 G HA3 -0.295 3.678 3.960 0.021 0.000 0.252 37 G C -0.296 174.663 174.900 0.098 0.000 1.085 37 G CA 0.150 45.276 45.100 0.042 0.000 0.845 37 G HN -0.903 7.196 8.290 0.022 0.204 0.494 38 F N 0.530 120.444 119.950 -0.061 0.000 2.578 38 F HA -0.074 4.421 4.527 -0.054 0.000 0.381 38 F C -0.113 175.662 175.800 -0.042 0.000 1.069 38 F CA -0.793 57.171 58.000 -0.060 0.000 1.231 38 F CB 0.963 39.911 39.000 -0.086 0.000 1.086 38 F HN -0.680 7.738 8.300 0.197 0.000 0.564 39 D N 6.749 126.954 120.400 -0.325 0.000 2.162 39 D HA -0.090 4.414 4.640 -0.227 0.000 0.203 39 D C 0.415 176.355 176.300 -0.601 0.000 0.967 39 D CA 1.272 55.061 54.000 -0.352 0.000 0.840 39 D CB 0.245 40.935 40.800 -0.184 0.000 0.972 39 D HN 0.214 8.522 8.370 -0.104 0.000 0.482 40 G N -0.718 107.353 108.800 -1.214 0.000 2.535 40 G HA2 -0.047 3.609 3.960 -0.507 0.000 0.282 40 G HA3 -0.047 3.349 3.960 -0.941 0.000 0.282 40 G C -1.675 172.688 174.900 -0.895 0.000 1.350 40 G CA -0.559 43.950 45.100 -0.986 0.000 1.039 40 G HN -0.557 6.684 8.290 -1.749 0.000 0.509 41 E N -1.644 118.356 120.200 -0.333 0.000 2.250 41 E HA 0.113 4.419 4.350 -0.074 0.000 0.269 41 E C 1.677 178.407 176.600 0.217 0.000 1.018 41 E CA -1.077 55.288 56.400 -0.058 0.000 0.873 41 E CB 1.980 31.662 29.700 -0.029 0.000 1.134 41 E HN -0.206 8.015 8.360 -0.231 0.000 0.403 42 L N -3.585 117.766 121.223 0.213 0.000 2.275 42 L HA -0.054 4.457 4.340 0.285 0.000 0.215 42 L C 0.630 177.568 176.870 0.114 0.000 1.119 42 L CA 2.456 57.412 54.840 0.194 0.000 0.790 42 L CB -0.560 41.560 42.059 0.101 0.000 0.919 42 L HN 0.452 8.762 8.230 0.134 0.000 0.443 43 A N -2.321 120.552 122.820 0.088 0.000 2.168 43 A HA -0.134 4.214 4.320 0.047 0.000 0.215 43 A C -0.316 177.306 177.584 0.065 0.000 1.152 43 A CA 1.454 53.525 52.037 0.058 0.000 0.716 43 A CB -0.273 18.750 19.000 0.039 0.000 0.794 43 A HN -0.033 8.135 8.150 0.083 0.032 0.465 44 D N -3.756 116.709 120.400 0.107 0.000 2.469 44 D HA 0.052 4.736 4.640 0.074 0.000 0.213 44 D C -1.229 175.177 176.300 0.176 0.000 1.135 44 D CA -0.485 53.584 54.000 0.116 0.000 0.834 44 D CB 1.444 42.302 40.800 0.096 0.000 1.009 44 D HN -0.458 7.822 8.370 0.145 0.177 0.507 45 L N 2.671 124.005 121.223 0.184 0.000 2.638 45 L HA -0.062 4.264 4.340 -0.024 0.000 0.273 45 L C -0.490 176.339 176.870 -0.069 0.000 1.147 45 L CA 0.219 55.054 54.840 -0.008 0.000 0.941 45 L CB 0.228 42.201 42.059 -0.143 0.000 1.251 45 L HN -0.955 7.242 8.230 0.182 0.142 0.479 46 T N 2.685 117.198 114.554 -0.070 0.000 2.901 46 T HA 0.073 4.408 4.350 -0.026 0.000 0.301 46 T C 0.812 175.462 174.700 -0.084 0.000 1.012 46 T CA -0.820 61.250 62.100 -0.050 0.000 1.135 46 T CB 1.348 70.204 68.868 -0.021 0.000 0.936 46 T HN -0.225 7.979 8.240 -0.060 0.000 0.539 47 D N 3.668 124.037 120.400 -0.052 0.000 2.182 47 D HA -0.426 4.174 4.640 -0.067 0.000 0.201 47 D C 1.662 177.948 176.300 -0.024 0.000 0.986 47 D CA 3.161 57.135 54.000 -0.044 0.000 0.847 47 D CB -0.633 40.155 40.800 -0.020 0.000 0.942 47 D HN 0.450 8.800 8.370 -0.034 0.000 0.467 48 D N -1.402 118.990 120.400 -0.014 0.000 2.133 48 D HA -0.301 4.358 4.640 0.033 0.000 0.195 48 D C 2.098 178.418 176.300 0.034 0.000 0.997 48 D CA 3.261 57.267 54.000 0.009 0.000 0.840 48 D CB -0.078 40.714 40.800 -0.014 0.000 0.947 48 D HN 0.278 8.613 8.370 -0.020 0.023 0.452 49 I N -1.251 119.306 120.570 -0.021 0.000 2.163 49 I HA -0.497 3.725 4.170 0.086 0.000 0.240 49 I C 1.702 177.852 176.117 0.055 0.000 1.081 49 I CA 3.590 64.887 61.300 -0.005 0.000 1.353 49 I CB 0.040 37.913 38.000 -0.211 0.000 1.054 49 I HN -0.615 7.441 8.210 -0.065 0.115 0.407 50 L N -1.189 119.998 121.223 -0.060 0.000 1.994 50 L HA -0.286 3.989 4.340 -0.108 0.000 0.208 50 L C 2.709 179.614 176.870 0.059 0.000 1.071 50 L CA 2.495 57.304 54.840 -0.052 0.000 0.745 50 L CB -1.848 40.152 42.059 -0.098 0.000 0.892 50 L HN -0.846 7.324 8.230 -0.100 0.000 0.431 51 I N -1.356 119.250 120.570 0.061 0.000 2.127 51 I HA -0.493 3.706 4.170 0.048 0.000 0.241 51 I C 1.973 178.153 176.117 0.105 0.000 1.075 51 I CA 3.438 64.780 61.300 0.071 0.000 1.334 51 I CB -0.599 37.436 38.000 0.059 0.000 1.040 51 I HN -0.027 8.204 8.210 0.036 0.000 0.405 52 Y N -0.380 119.938 120.300 0.031 0.000 2.114 52 Y HA -0.620 3.932 4.550 0.003 0.000 0.282 52 Y C 1.800 177.708 175.900 0.013 0.000 1.165 52 Y CA 4.392 62.503 58.100 0.019 0.000 1.148 52 Y CB 0.012 38.483 38.460 0.019 0.000 0.972 52 Y HN -0.691 7.741 8.280 0.253 0.000 0.504 53 H N -1.802 117.310 119.070 0.069 0.000 2.321 53 H HA -0.284 4.275 4.556 0.006 0.000 0.300 53 H C 2.420 177.716 175.328 -0.052 0.000 1.087 53 H CA 4.194 60.243 56.048 0.001 0.000 1.319 53 H CB 0.622 30.386 29.762 0.004 0.000 1.379 53 H HN -0.431 7.997 8.280 0.377 0.078 0.501 54 L N -3.236 118.034 121.223 0.078 0.000 2.240 54 L HA -0.114 4.250 4.340 0.041 0.000 0.211 54 L C 1.931 178.789 176.870 -0.021 0.000 1.106 54 L CA 1.572 56.432 54.840 0.034 0.000 0.793 54 L CB -1.181 40.908 42.059 0.051 0.000 0.927 54 L HN 0.047 8.340 8.230 0.106 0.000 0.446 55 K N -0.354 120.007 120.400 -0.066 0.000 2.217 55 K HA -0.270 4.011 4.320 -0.066 0.000 0.202 55 K C 2.573 179.074 176.600 -0.165 0.000 1.051 55 K CA 3.155 59.376 56.287 -0.110 0.000 0.952 55 K CB -0.213 32.208 32.500 -0.132 0.000 0.736 55 K HN -0.133 8.062 8.250 -0.054 0.022 0.453 56 M N -1.369 118.093 119.600 -0.229 0.000 2.080 56 M HA -0.393 3.936 4.480 -0.251 0.000 0.260 56 M C 2.131 178.362 176.300 -0.114 0.000 1.068 56 M CA 4.208 59.377 55.300 -0.220 0.000 1.109 56 M CB 0.089 32.540 32.600 -0.250 0.000 1.342 56 M HN -0.445 7.695 8.290 -0.251 0.000 0.405 57 R N -4.092 116.364 120.500 -0.073 0.000 2.193 57 R HA -0.199 4.120 4.340 -0.034 0.000 0.213 57 R C 1.333 177.616 176.300 -0.029 0.000 1.055 57 R CA 2.537 58.616 56.100 -0.034 0.000 0.995 57 R CB -0.597 29.700 30.300 -0.006 0.000 0.893 57 R HN -0.627 7.600 8.270 -0.072 0.000 0.459 58 D N -0.495 119.883 120.400 -0.036 0.000 2.123 58 D HA -0.189 4.441 4.640 -0.016 0.000 0.200 58 D C 2.302 178.581 176.300 -0.035 0.000 0.976 58 D CA 3.071 57.054 54.000 -0.028 0.000 0.831 58 D CB 0.426 41.210 40.800 -0.027 0.000 0.974 58 D HN -0.500 7.730 8.370 -0.048 0.112 0.469 59 S N -0.520 115.147 115.700 -0.054 0.000 2.489 59 S HA -0.178 4.268 4.470 -0.040 0.000 0.228 59 S C 1.766 176.341 174.600 -0.041 0.000 0.995 59 S CA 2.765 60.935 58.200 -0.051 0.000 0.934 59 S CB 0.150 63.306 63.200 -0.074 0.000 0.771 59 S HN -0.035 8.232 8.310 -0.072 0.000 0.522 60 A N 2.390 125.186 122.820 -0.041 0.000 2.070 60 A HA -0.210 4.092 4.320 -0.030 0.000 0.220 60 A C 1.112 178.685 177.584 -0.019 0.000 1.159 60 A CA 1.984 54.004 52.037 -0.029 0.000 0.656 60 A CB -0.642 18.343 19.000 -0.025 0.000 0.800 60 A HN -0.436 7.552 8.150 -0.047 0.134 0.453 61 K N -2.955 117.434 120.400 -0.018 0.000 2.097 61 K HA -0.211 4.103 4.320 -0.009 0.000 0.206 61 K C 0.054 176.647 176.600 -0.012 0.000 1.049 61 K CA 1.809 58.089 56.287 -0.012 0.000 0.933 61 K CB 0.201 32.695 32.500 -0.011 0.000 0.717 61 K HN -0.647 7.553 8.250 -0.021 0.038 0.442 62 D N -2.746 117.645 120.400 -0.015 0.000 2.419 62 D HA 0.075 4.709 4.640 -0.011 0.000 0.219 62 D C -2.465 173.825 176.300 -0.016 0.000 1.349 62 D CA 0.530 54.522 54.000 -0.013 0.000 0.964 62 D CB 1.365 42.159 40.800 -0.010 0.000 1.463 62 D HN -0.519 7.720 8.370 -0.019 0.120 0.573 63 A N 3.250 126.061 122.820 -0.016 0.000 2.529 63 A HA 0.277 4.586 4.320 -0.018 0.000 0.296 63 A C -0.875 176.701 177.584 -0.013 0.000 1.205 63 A CA -0.534 51.492 52.037 -0.018 0.000 0.671 63 A CB 1.759 20.743 19.000 -0.025 0.000 1.301 63 A HN -0.297 7.845 8.150 -0.013 0.000 0.450 64 V N -0.804 119.102 119.914 -0.013 0.000 2.759 64 V HA -0.142 3.973 4.120 -0.007 0.000 0.256 64 V C -0.011 176.079 176.094 -0.008 0.000 1.080 64 V CA 0.462 62.756 62.300 -0.009 0.000 1.101 64 V CB 0.114 31.932 31.823 -0.007 0.000 0.698 64 V HN 0.068 8.249 8.190 -0.015 0.000 0.477 65 I N -4.603 115.961 120.570 -0.010 0.000 2.919 65 I HA -0.006 4.160 4.170 -0.007 0.000 0.299 65 I C -0.815 175.299 176.117 -0.005 0.000 1.221 65 I CA -1.222 60.073 61.300 -0.008 0.000 1.424 65 I CB -0.085 37.908 38.000 -0.011 0.000 1.358 65 I HN -0.650 7.504 8.210 -0.014 0.049 0.551 66 P HA 0.028 4.446 4.420 -0.002 0.000 0.225 66 P C -0.147 177.153 177.300 -0.001 0.000 1.813 66 P CA -0.370 62.729 63.100 -0.002 0.000 1.013 66 P CB -1.953 29.746 31.700 -0.001 0.000 1.961 67 G N 0.513 109.312 108.800 -0.002 0.000 2.212 67 G HA2 -0.398 3.561 3.960 -0.002 0.000 0.266 67 G HA3 -0.398 3.562 3.960 -0.001 0.000 0.266 67 G C -0.821 174.078 174.900 -0.001 0.000 0.978 67 G CA 0.207 45.306 45.100 -0.001 0.000 0.632 67 G HN -0.017 8.223 8.290 -0.003 0.047 0.537 68 L N 1.691 122.913 121.223 -0.000 0.000 2.387 68 L HA -0.005 4.337 4.340 0.004 0.000 0.267 68 L C -0.439 176.431 176.870 -0.001 0.000 1.197 68 L CA -0.806 54.035 54.840 0.002 0.000 1.070 68 L CB -1.397 40.664 42.059 0.003 0.000 1.349 68 L HN -0.326 7.815 8.230 -0.001 0.089 0.422 69 Q N 4.812 124.612 119.800 -0.000 0.000 1.993 69 Q HA -0.220 4.116 4.340 -0.008 0.000 0.202 69 Q C 0.353 176.354 176.000 0.001 0.000 0.984 69 Q CA 2.001 57.803 55.803 -0.002 0.000 0.837 69 Q CB 0.690 29.427 28.738 -0.001 0.000 0.902 69 Q HN -0.223 8.048 8.270 0.001 0.000 0.423 70 K N -0.757 119.651 120.400 0.013 0.000 6.402 70 K HA -0.216 4.131 4.320 0.045 0.000 0.650 70 K C -2.273 174.348 176.600 0.036 0.000 1.670 70 K CA 0.647 56.952 56.287 0.031 0.000 1.619 70 K CB -0.730 31.786 32.500 0.026 0.000 1.825 70 K HN 0.185 8.443 8.250 0.013 0.000 0.338 71 D N 2.326 122.756 120.400 0.050 0.000 2.323 71 D HA 0.005 4.687 4.640 0.070 0.000 0.242 71 D C -0.772 175.578 176.300 0.084 0.000 1.347 71 D CA -0.387 53.649 54.000 0.059 0.000 0.988 71 D CB 1.394 42.211 40.800 0.028 0.000 1.314 71 D HN -0.149 8.247 8.370 0.044 0.000 0.564 72 Y N 4.571 124.875 120.300 0.006 0.000 2.730 72 Y HA -0.189 4.367 4.550 0.010 0.000 0.354 72 Y C -0.592 175.315 175.900 0.012 0.000 1.139 72 Y CA 0.338 58.444 58.100 0.011 0.000 1.516 72 Y CB 0.336 38.806 38.460 0.016 0.000 1.204 72 Y HN 0.097 8.517 8.280 0.234 0.000 0.520 73 E N 8.700 128.765 120.200 -0.224 0.000 2.265 73 E HA -0.063 4.253 4.350 -0.057 0.000 0.272 73 E C -0.464 176.028 176.600 -0.180 0.000 1.067 73 E CA 0.116 56.425 56.400 -0.152 0.000 0.900 73 E CB 0.489 30.107 29.700 -0.137 0.000 1.017 73 E HN 0.095 8.279 8.360 -0.294 0.000 0.431 74 E N 5.230 125.411 120.200 -0.031 0.000 2.313 74 E HA 0.027 4.389 4.350 0.020 0.000 0.276 74 E C 0.300 176.927 176.600 0.046 0.000 1.031 74 E CA -0.628 55.791 56.400 0.032 0.000 0.857 74 E CB 0.887 30.643 29.700 0.093 0.000 1.040 74 E HN 0.229 8.590 8.360 0.002 0.000 0.408 75 D N 5.990 126.415 120.400 0.041 0.000 2.801 75 D HA 0.108 4.773 4.640 0.042 0.000 0.232 75 D C -0.461 175.886 176.300 0.079 0.000 1.128 75 D CA -0.145 53.880 54.000 0.043 0.000 1.003 75 D CB -1.557 39.246 40.800 0.006 0.000 1.110 75 D HN 0.520 8.908 8.370 0.030 0.000 0.477 76 F N 3.872 123.816 119.950 -0.010 0.000 2.293 76 F HA -0.349 4.176 4.527 -0.003 0.000 0.300 76 F C 0.574 176.376 175.800 0.004 0.000 1.086 76 F CA 2.181 60.178 58.000 -0.004 0.000 1.375 76 F CB 0.806 39.799 39.000 -0.011 0.000 1.045 76 F HN -0.478 7.888 8.300 0.244 0.081 0.516 77 K N -0.847 119.577 120.400 0.041 0.000 2.063 77 K HA -0.392 3.911 4.320 -0.029 0.000 0.208 77 K C 1.754 178.295 176.600 -0.099 0.000 1.048 77 K CA 3.966 60.238 56.287 -0.026 0.000 0.928 77 K CB -0.641 31.875 32.500 0.026 0.000 0.713 77 K HN 0.350 8.661 8.250 0.134 0.019 0.442 78 T N 0.214 114.722 114.554 -0.077 0.000 2.652 78 T HA -0.349 3.966 4.350 -0.058 0.000 0.267 78 T C 1.742 176.366 174.700 -0.125 0.000 1.039 78 T CA 4.164 66.219 62.100 -0.076 0.000 1.153 78 T CB -0.530 68.312 68.868 -0.043 0.000 0.863 78 T HN -0.721 7.404 8.240 -0.041 0.090 0.428 79 A N 0.544 123.248 122.820 -0.193 0.000 1.972 79 A HA -0.178 4.052 4.320 -0.148 0.000 0.219 79 A C 2.218 179.608 177.584 -0.323 0.000 1.169 79 A CA 2.678 54.568 52.037 -0.245 0.000 0.635 79 A CB -0.824 18.007 19.000 -0.281 0.000 0.810 79 A HN -0.660 7.379 8.150 -0.185 0.000 0.446 80 L N -0.591 120.370 121.223 -0.437 0.000 2.023 80 L HA -0.213 3.885 4.340 -0.404 0.000 0.205 80 L C 1.436 178.210 176.870 -0.161 0.000 1.073 80 L CA 3.097 57.716 54.840 -0.369 0.000 0.745 80 L CB 0.196 42.037 42.059 -0.363 0.000 0.900 80 L HN -0.302 7.517 8.230 -0.441 0.147 0.435 81 L N -4.540 116.612 121.223 -0.118 0.000 2.201 81 L HA -0.237 4.074 4.340 -0.048 0.000 0.212 81 L C 1.920 178.756 176.870 -0.057 0.000 1.105 81 L CA 2.816 57.618 54.840 -0.064 0.000 0.775 81 L CB -0.793 41.239 42.059 -0.045 0.000 0.913 81 L HN -0.304 7.845 8.230 -0.134 0.000 0.440 82 R N -0.455 120.001 120.500 -0.074 0.000 2.090 82 R HA -0.236 4.080 4.340 -0.041 0.000 0.228 82 R C 1.219 177.490 176.300 -0.049 0.000 1.110 82 R CA 2.163 58.229 56.100 -0.056 0.000 0.973 82 R CB 0.049 30.312 30.300 -0.061 0.000 0.869 82 R HN -0.315 7.867 8.270 -0.101 0.028 0.440 83 A N -1.156 121.625 122.820 -0.065 0.000 1.833 83 A HA 0.009 4.312 4.320 -0.030 0.000 0.215 83 A C -0.157 177.411 177.584 -0.026 0.000 1.275 83 A CA 0.830 52.842 52.037 -0.043 0.000 0.602 83 A CB 0.584 19.553 19.000 -0.051 0.000 0.929 83 A HN -0.386 7.705 8.150 -0.098 0.000 0.462 84 R N -2.214 118.271 120.500 -0.025 0.000 1.052 84 R HA -0.451 3.958 4.340 -0.006 -0.072 0.427 84 R C 1.057 177.358 176.300 0.002 0.000 1.365 84 R CA 0.535 56.629 56.100 -0.010 0.000 1.346 84 R CB -0.017 30.275 30.300 -0.012 0.000 3.713 84 R HN -0.333 7.914 8.270 -0.038 0.000 0.503 85 G N 3.437 112.243 108.800 0.010 0.000 2.498 85 G HA2 -0.376 3.592 3.960 0.013 0.000 0.229 85 G HA3 -0.376 3.589 3.960 0.009 0.000 0.229 85 G C -0.870 174.041 174.900 0.017 0.000 1.156 85 G CA 0.177 45.284 45.100 0.012 0.000 0.680 85 G HN 0.366 8.663 8.290 0.012 0.000 0.512 86 V N 1.466 121.392 119.914 0.020 0.000 2.843 86 V HA -0.129 4.004 4.120 0.021 0.000 0.305 86 V C 1.281 177.397 176.094 0.037 0.000 1.065 86 V CA -0.841 61.475 62.300 0.026 0.000 1.116 86 V CB 1.044 32.884 31.823 0.029 0.000 0.968 86 V HN -0.633 7.468 8.190 0.016 0.099 0.487 87 I N 8.441 129.031 120.570 0.034 0.000 2.264 87 I HA -0.300 3.890 4.170 0.034 0.000 0.248 87 I C 0.523 176.675 176.117 0.058 0.000 1.111 87 I CA 2.492 63.814 61.300 0.036 0.000 1.382 87 I CB -0.462 37.551 38.000 0.022 0.000 1.060 87 I HN 0.493 8.719 8.210 0.027 0.000 0.418 88 K N -3.240 117.205 120.400 0.075 0.000 2.361 88 K HA 0.009 4.405 4.320 0.127 0.000 0.194 88 K C -0.076 176.640 176.600 0.193 0.000 1.032 88 K CA 0.227 56.591 56.287 0.128 0.000 1.048 88 K CB 0.196 32.759 32.500 0.105 0.000 0.842 88 K HN 0.187 8.444 8.250 0.063 0.031 0.526 89 E N 0.000 120.280 120.200 0.133 0.000 2.725 89 E HA 0.000 4.452 4.350 0.170 0.000 0.291 89 E CA 0.000 56.467 56.400 0.111 0.000 0.976 89 E CB 0.000 29.734 29.700 0.057 0.000 0.812 89 E HN 0.000 8.311 8.360 0.095 0.106 0.440