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 2ff0_1_A DATA FIRST_RESID 10 DATA SEQUENCE DELCPVCGDK VSGYHYGLLT CESCKGFFKR TVQNNKHYTC TESQSCKIDK DATA SEQUENCE TQRKRCPFCR FQKCLTVGMR LEAVRADRMR GGRNKFGPMY KRDRALKQQK DATA SEQUENCE KA 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 10 D HA 0.000 4.637 4.640 -0.006 0.000 0.175 10 D C 0.000 176.292 176.300 -0.014 0.000 2.045 10 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 10 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 11 E N 1.132 121.320 120.200 -0.020 0.000 2.202 11 E HA 0.287 4.620 4.350 -0.029 0.000 0.272 11 E C -1.841 174.739 176.600 -0.033 0.000 0.951 11 E CA -0.673 55.708 56.400 -0.032 0.000 0.813 11 E CB 1.666 31.338 29.700 -0.047 0.000 1.151 11 E HN -0.062 8.287 8.360 -0.018 0.000 0.398 12 L N 0.529 121.730 121.223 -0.037 0.000 2.330 12 L HA 0.592 5.102 4.340 -0.028 -0.187 0.271 12 L C 0.326 177.167 176.870 -0.047 0.000 1.013 12 L CA -1.640 53.179 54.840 -0.035 0.000 0.816 12 L CB 2.514 44.554 42.059 -0.031 0.000 1.287 12 L HN 0.170 8.376 8.230 -0.039 0.000 0.435 13 C N 1.170 120.444 119.300 -0.042 0.000 2.653 13 C HA 0.154 4.743 4.460 -0.061 -0.166 0.421 13 C C 0.205 175.159 174.990 -0.061 0.000 1.334 13 C CA -1.590 57.397 59.018 -0.052 0.000 1.885 13 C CB -0.300 27.416 27.740 -0.040 0.000 2.645 13 C HN 0.463 8.565 8.230 -0.032 0.108 0.601 14 P HA -0.090 4.291 4.420 -0.065 0.000 0.230 14 P C -1.285 175.969 177.300 -0.077 0.000 1.158 14 P CA 1.361 64.417 63.100 -0.074 0.000 0.769 14 P CB -0.077 31.573 31.700 -0.084 0.000 0.807 15 V N -4.839 115.026 119.914 -0.082 0.000 2.906 15 V HA 0.024 4.093 4.120 -0.084 0.000 0.221 15 V C 0.618 176.666 176.094 -0.076 0.000 1.147 15 V CA 0.455 62.704 62.300 -0.086 0.000 1.235 15 V CB 0.781 32.542 31.823 -0.104 0.000 1.000 15 V HN -0.639 7.441 8.190 -0.082 0.061 0.510 16 C N -2.655 116.599 119.300 -0.076 0.000 2.435 16 C HA -0.133 4.274 4.460 -0.089 0.000 0.279 16 C C 1.184 176.138 174.990 -0.060 0.000 1.321 16 C CA 1.126 60.098 59.018 -0.078 0.000 1.752 16 C CB 0.743 28.432 27.740 -0.085 0.000 1.959 16 C HN 0.069 8.254 8.230 -0.075 0.000 0.500 17 G N -0.770 107.999 108.800 -0.051 0.000 2.141 17 G HA2 -0.469 3.645 3.960 -0.042 0.000 0.231 17 G HA3 -0.469 3.466 3.960 -0.041 0.000 0.231 17 G C -1.236 173.645 174.900 -0.032 0.000 0.984 17 G CA -0.265 44.810 45.100 -0.042 0.000 0.660 17 G HN 0.338 8.581 8.290 -0.052 0.016 0.525 18 D N 1.036 121.419 120.400 -0.027 0.000 2.354 18 D HA 0.063 4.693 4.640 -0.016 0.000 0.247 18 D C -0.053 176.242 176.300 -0.008 0.000 1.138 18 D CA -0.378 53.613 54.000 -0.015 0.000 0.958 18 D CB 1.404 42.200 40.800 -0.006 0.000 1.144 18 D HN -0.672 7.641 8.370 -0.031 0.038 0.458 19 K N -0.225 120.174 120.400 -0.001 0.000 2.416 19 K HA 0.052 4.536 4.320 -0.007 -0.168 0.283 19 K C 0.460 177.068 176.600 0.012 0.000 1.037 19 K CA 0.636 56.924 56.287 0.002 0.000 0.995 19 K CB -0.243 32.261 32.500 0.006 0.000 0.938 19 K HN 0.148 8.398 8.250 0.000 0.000 0.475 20 V N -0.499 119.414 119.914 -0.001 0.000 2.614 20 V HA -0.048 4.167 4.120 0.026 -0.079 0.291 20 V C 0.140 176.243 176.094 0.015 0.000 1.049 20 V CA -0.141 62.159 62.300 -0.000 0.000 1.038 20 V CB 0.694 32.486 31.823 -0.052 0.000 0.980 20 V HN -0.077 8.105 8.190 -0.013 0.000 0.481 21 S N 5.125 120.858 115.700 0.056 0.000 2.524 21 S HA 0.081 4.587 4.470 0.060 0.000 0.216 21 S C 0.454 175.045 174.600 -0.014 0.000 0.987 21 S CA 0.702 58.950 58.200 0.080 0.000 0.909 21 S CB 1.181 64.510 63.200 0.214 0.000 0.781 21 S HN 0.339 8.607 8.310 0.100 0.102 0.521 22 G N 0.244 108.944 108.800 -0.167 0.000 2.350 22 G HA2 -0.107 3.806 3.960 -0.079 0.000 0.282 22 G HA3 -0.107 3.744 3.960 -0.182 0.000 0.282 22 G C -3.044 171.611 174.900 -0.408 0.000 1.314 22 G CA -0.351 44.618 45.100 -0.219 0.000 0.915 22 G HN -0.852 7.307 8.290 -0.146 0.043 0.499 23 Y N 1.372 121.496 120.300 -0.293 0.000 2.587 23 Y HA 0.096 4.817 4.550 -0.013 -0.178 0.344 23 Y C -0.109 175.717 175.900 -0.123 0.000 1.061 23 Y CA 1.038 59.092 58.100 -0.076 0.000 1.370 23 Y CB -0.041 38.537 38.460 0.197 0.000 1.163 23 Y HN 0.071 8.468 8.280 0.195 0.000 0.527 24 H N 4.307 123.569 119.070 0.320 0.000 2.689 24 H HA 0.256 4.897 4.556 0.141 0.000 0.346 24 H C -0.600 174.994 175.328 0.444 0.000 1.037 24 H CA -1.296 54.923 56.048 0.285 0.000 1.234 24 H CB 1.824 31.768 29.762 0.303 0.000 1.572 24 H HN 1.010 9.259 8.280 0.121 0.104 0.524 25 Y N 0.780 121.432 120.300 0.587 0.000 4.409 25 Y HA -0.461 4.451 4.550 0.604 0.000 0.228 25 Y C -0.115 175.926 175.900 0.235 0.000 1.108 25 Y CA 1.126 59.486 58.100 0.433 0.000 1.955 25 Y CB -2.050 36.529 38.460 0.198 0.000 1.615 25 Y HN 0.144 8.590 8.280 0.278 0.000 0.665 26 G N -5.238 103.738 108.800 0.294 0.000 2.179 26 G HA2 -0.376 3.363 3.960 -0.369 0.000 0.220 26 G HA3 -0.376 3.546 3.960 -0.064 0.000 0.220 26 G C -0.927 173.970 174.900 -0.005 0.000 0.990 26 G CA -0.351 44.721 45.100 -0.047 0.000 0.646 26 G HN 0.103 8.694 8.290 0.588 0.051 0.517 27 L N -0.989 120.255 121.223 0.034 0.000 2.376 27 L HA 0.400 4.622 4.340 -0.197 0.000 0.258 27 L C -1.430 175.292 176.870 -0.246 0.000 1.013 27 L CA -2.039 52.725 54.840 -0.127 0.000 0.822 27 L CB 4.034 46.039 42.059 -0.090 0.000 1.388 27 L HN -0.422 7.742 8.230 0.178 0.172 0.413 28 L N 1.207 122.196 121.223 -0.389 0.000 2.485 28 L HA 0.087 4.355 4.340 -0.430 -0.186 0.279 28 L C 0.015 176.798 176.870 -0.146 0.000 1.124 28 L CA -0.040 54.593 54.840 -0.346 0.000 0.888 28 L CB -2.421 39.447 42.059 -0.318 0.000 1.217 28 L HN 0.494 8.494 8.230 -0.383 0.000 0.464 29 T N -1.825 112.693 114.554 -0.059 0.000 2.883 29 T HA 0.638 4.994 4.350 0.011 0.000 0.296 29 T C -0.376 174.430 174.700 0.176 0.000 1.117 29 T CA -2.266 59.873 62.100 0.066 0.000 1.006 29 T CB 3.072 72.023 68.868 0.138 0.000 1.191 29 T HN 0.565 8.735 8.240 -0.116 0.000 0.508 30 C N -1.179 118.216 119.300 0.158 0.000 2.352 30 C HA 0.453 5.109 4.460 0.183 -0.086 0.387 30 C C 0.999 176.110 174.990 0.202 0.000 1.294 30 C CA -2.927 56.192 59.018 0.168 0.000 2.137 30 C CB 3.280 31.069 27.740 0.083 0.000 2.146 30 C HN 0.080 8.370 8.230 0.101 0.000 0.559 31 E N 0.300 120.587 120.200 0.144 0.000 2.274 31 E HA -0.275 4.103 4.350 0.046 0.000 0.194 31 E C 2.229 178.886 176.600 0.096 0.000 0.996 31 E CA 2.961 59.415 56.400 0.090 0.000 0.840 31 E CB -0.908 28.835 29.700 0.072 0.000 0.772 31 E HN 0.679 9.118 8.360 0.132 0.000 0.491 32 S N 0.551 116.305 115.700 0.090 0.000 2.355 32 S HA -0.185 4.343 4.470 0.098 0.000 0.222 32 S C 1.673 176.350 174.600 0.130 0.000 1.031 32 S CA 3.841 62.094 58.200 0.087 0.000 0.993 32 S CB -0.243 62.977 63.200 0.034 0.000 0.859 32 S HN 0.159 8.487 8.310 0.082 0.031 0.453 33 C N 1.533 120.898 119.300 0.108 0.000 2.436 33 C HA -0.389 4.150 4.460 0.131 0.000 0.277 33 C C 1.445 176.521 174.990 0.144 0.000 1.241 33 C CA 4.415 63.497 59.018 0.107 0.000 1.721 33 C CB -0.394 27.367 27.740 0.037 0.000 2.043 33 C HN -0.604 7.681 8.230 0.092 0.000 0.472 34 K N 0.350 120.845 120.400 0.159 0.000 2.020 34 K HA -0.415 4.065 4.320 0.266 0.000 0.212 34 K C 2.080 178.803 176.600 0.204 0.000 1.050 34 K CA 3.558 59.982 56.287 0.230 0.000 0.929 34 K CB -0.424 32.147 32.500 0.118 0.000 0.714 34 K HN -0.186 8.161 8.250 0.162 0.000 0.443 35 G N -2.351 106.550 108.800 0.168 0.000 2.421 35 G HA2 -0.260 3.777 3.960 0.129 0.000 0.216 35 G HA3 -0.260 3.784 3.960 0.141 0.000 0.216 35 G C 0.893 175.904 174.900 0.185 0.000 1.171 35 G CA 1.852 47.045 45.100 0.155 0.000 0.775 35 G HN 0.283 8.537 8.290 0.147 0.124 0.543 36 F N 3.410 123.415 119.950 0.093 0.000 2.186 36 F HA -0.232 4.344 4.527 0.083 0.000 0.299 36 F C 1.093 176.992 175.800 0.164 0.000 1.090 36 F CA 2.598 60.661 58.000 0.106 0.000 1.307 36 F CB 0.487 39.543 39.000 0.093 0.000 1.019 36 F HN -0.166 8.344 8.300 0.350 0.000 0.489 37 F N 1.073 121.037 119.950 0.024 0.000 2.102 37 F HA -0.535 3.980 4.527 -0.020 0.000 0.298 37 F C 1.273 177.002 175.800 -0.119 0.000 1.105 37 F CA 3.251 61.194 58.000 -0.096 0.000 1.239 37 F CB -0.185 38.634 39.000 -0.301 0.000 0.991 37 F HN 0.559 8.987 8.300 0.389 0.106 0.474 38 K N -1.373 119.008 120.400 -0.033 0.000 2.026 38 K HA -0.441 3.807 4.320 -0.120 0.000 0.208 38 K C 2.612 179.138 176.600 -0.124 0.000 1.048 38 K CA 3.927 60.175 56.287 -0.065 0.000 0.929 38 K CB -0.330 32.208 32.500 0.062 0.000 0.713 38 K HN -0.331 7.980 8.250 0.101 0.000 0.439 39 R N -1.737 118.690 120.500 -0.121 0.000 2.127 39 R HA -0.326 3.959 4.340 -0.092 0.000 0.238 39 R C 2.487 178.643 176.300 -0.239 0.000 1.134 39 R CA 3.388 59.396 56.100 -0.152 0.000 0.975 39 R CB -0.176 30.046 30.300 -0.131 0.000 0.865 39 R HN -0.018 8.209 8.270 -0.071 0.000 0.447 40 T N 1.571 115.905 114.554 -0.366 0.000 2.735 40 T HA -0.291 3.883 4.350 -0.293 0.000 0.256 40 T C 1.632 176.164 174.700 -0.279 0.000 1.042 40 T CA 4.934 66.823 62.100 -0.351 0.000 1.147 40 T CB 0.085 68.712 68.868 -0.401 0.000 0.865 40 T HN -0.274 7.611 8.240 -0.410 0.110 0.421 41 V N 1.661 121.396 119.914 -0.298 0.000 2.379 41 V HA -0.456 3.539 4.120 -0.209 0.000 0.245 41 V C 2.766 178.763 176.094 -0.161 0.000 1.044 41 V CA 4.314 66.466 62.300 -0.248 0.000 1.036 41 V CB -0.266 31.328 31.823 -0.382 0.000 0.664 41 V HN 0.224 8.194 8.190 -0.366 0.000 0.453 42 Q N -0.442 119.274 119.800 -0.141 0.000 2.079 42 Q HA -0.235 4.069 4.340 -0.059 0.000 0.200 42 Q C 1.371 177.327 176.000 -0.073 0.000 0.974 42 Q CA 3.124 58.880 55.803 -0.079 0.000 0.840 42 Q CB 0.066 28.774 28.738 -0.050 0.000 0.898 42 Q HN 0.233 8.293 8.270 -0.169 0.109 0.430 43 N N -4.231 114.413 118.700 -0.093 0.000 2.449 43 N HA 0.015 4.718 4.740 -0.062 0.000 0.191 43 N C -1.191 174.263 175.510 -0.094 0.000 1.161 43 N CA 0.272 53.272 53.050 -0.084 0.000 0.863 43 N CB 0.125 38.560 38.487 -0.086 0.000 0.980 43 N HN -0.411 7.900 8.380 -0.115 0.000 0.458 44 N N -3.124 115.514 118.700 -0.102 0.000 2.740 44 N HA -0.421 4.332 4.740 -0.094 -0.070 0.248 44 N C -1.464 173.982 175.510 -0.106 0.000 1.062 44 N CA 1.433 54.431 53.050 -0.087 0.000 0.704 44 N CB -1.962 36.497 38.487 -0.047 0.000 0.968 44 N HN -0.262 7.830 8.380 -0.108 0.223 0.547 45 K N -1.521 118.757 120.400 -0.204 0.000 2.270 45 K HA -0.084 3.984 4.320 -0.421 0.000 0.276 45 K C -0.990 175.375 176.600 -0.392 0.000 1.023 45 K CA 0.377 56.449 56.287 -0.357 0.000 0.955 45 K CB 0.821 33.136 32.500 -0.308 0.000 0.975 45 K HN -0.024 7.997 8.250 -0.205 0.107 0.471 46 H N -0.244 118.470 119.070 -0.595 0.000 2.877 46 H HA 0.285 4.602 4.556 -0.398 0.000 0.347 46 H C -1.620 173.365 175.328 -0.572 0.000 1.042 46 H CA -1.080 54.691 56.048 -0.461 0.000 1.276 46 H CB 0.951 30.542 29.762 -0.285 0.000 1.681 46 H HN 0.077 7.688 8.280 -1.116 0.000 0.521 47 Y N 2.978 123.271 120.300 -0.012 0.000 2.686 47 Y HA 0.245 4.732 4.550 -0.106 0.000 0.330 47 Y C -1.096 174.655 175.900 -0.248 0.000 1.082 47 Y CA -1.502 56.577 58.100 -0.035 0.000 1.158 47 Y CB 2.755 41.276 38.460 0.100 0.000 1.333 47 Y HN 0.021 8.411 8.280 0.183 0.000 0.519 48 T N 1.230 115.704 114.554 -0.132 0.000 3.105 48 T HA 0.188 3.558 4.350 -1.633 0.000 0.321 48 T C -2.167 172.420 174.700 -0.189 0.000 1.135 48 T CA -0.610 61.136 62.100 -0.589 0.000 1.053 48 T CB 1.995 70.630 68.868 -0.388 0.000 1.133 48 T HN 0.059 8.366 8.240 0.112 0.000 0.463 49 C N 5.786 125.026 119.300 -0.100 0.000 2.388 49 C HA 0.188 4.712 4.460 0.106 0.000 0.362 49 C C 1.133 176.148 174.990 0.042 0.000 1.266 49 C CA -1.175 57.913 59.018 0.116 0.000 2.028 49 C CB 2.126 30.046 27.740 0.299 0.000 2.440 49 C HN 0.314 8.347 8.230 -0.328 0.000 0.547 50 T N 4.924 119.501 114.554 0.039 0.000 2.674 50 T HA -0.233 4.119 4.350 0.004 0.000 0.265 50 T C -0.075 174.646 174.700 0.034 0.000 1.039 50 T CA 2.005 64.119 62.100 0.023 0.000 1.150 50 T CB 0.352 69.233 68.868 0.022 0.000 0.864 50 T HN 0.282 8.551 8.240 0.049 0.000 0.427 51 E N -0.422 119.808 120.200 0.050 0.000 2.369 51 E HA 0.345 4.725 4.350 0.051 0.000 0.270 51 E C -1.361 175.283 176.600 0.073 0.000 0.909 51 E CA -0.906 55.525 56.400 0.053 0.000 0.775 51 E CB 2.447 32.169 29.700 0.037 0.000 1.270 51 E HN -0.108 8.285 8.360 0.054 0.000 0.445 52 S N 1.157 116.899 115.700 0.071 0.000 3.310 52 S HA -0.347 4.165 4.470 0.070 0.000 0.431 52 S C 0.407 175.080 174.600 0.121 0.000 0.807 52 S CA 1.118 59.364 58.200 0.077 0.000 1.358 52 S CB -1.032 62.199 63.200 0.052 0.000 1.027 52 S HN 0.350 8.696 8.310 0.059 0.000 0.666 53 Q N 2.063 121.962 119.800 0.165 0.000 2.291 53 Q HA -0.363 4.231 4.340 0.424 0.000 0.206 53 Q C -0.150 175.924 176.000 0.124 0.000 0.976 53 Q CA 2.356 58.329 55.803 0.283 0.000 0.875 53 Q CB 0.145 29.106 28.738 0.372 0.000 0.927 53 Q HN 0.472 8.827 8.270 0.141 0.000 0.450 54 S N -3.048 112.691 115.700 0.064 0.000 2.328 54 S HA 0.185 4.641 4.470 -0.023 0.000 0.204 54 S C -0.616 173.993 174.600 0.014 0.000 1.475 54 S CA -1.089 57.116 58.200 0.008 0.000 1.148 54 S CB -0.164 63.032 63.200 -0.008 0.000 1.077 54 S HN -0.175 8.141 8.310 0.075 0.039 0.479 55 C N 2.539 121.851 119.300 0.020 0.000 2.560 55 C HA -0.022 4.449 4.460 0.018 0.000 0.334 55 C C -0.062 174.924 174.990 -0.006 0.000 1.404 55 C CA -0.720 58.306 59.018 0.014 0.000 2.410 55 C CB 1.165 28.918 27.740 0.022 0.000 2.268 55 C HN -0.346 7.900 8.230 0.028 0.000 0.673 56 K N 2.227 122.622 120.400 -0.008 0.000 2.315 56 K HA -0.008 4.300 4.320 -0.021 0.000 0.291 56 K C -1.133 175.451 176.600 -0.027 0.000 1.074 56 K CA -0.454 55.823 56.287 -0.018 0.000 0.936 56 K CB -0.822 31.669 32.500 -0.015 0.000 1.049 56 K HN 0.285 8.533 8.250 -0.002 0.000 0.471 57 I N 6.534 127.082 120.570 -0.036 0.000 2.357 57 I HA -0.164 3.976 4.170 -0.049 0.000 0.300 57 I C -0.554 175.534 176.117 -0.049 0.000 1.159 57 I CA -1.258 60.013 61.300 -0.048 0.000 1.339 57 I CB -2.087 35.877 38.000 -0.059 0.000 1.458 57 I HN 0.141 8.329 8.210 -0.036 0.000 0.577 58 D N 7.226 127.598 120.400 -0.047 0.000 2.621 58 D HA 0.220 4.835 4.640 -0.042 0.000 0.255 58 D C 0.195 176.464 176.300 -0.051 0.000 1.122 58 D CA -1.051 52.923 54.000 -0.043 0.000 1.096 58 D CB 2.869 43.649 40.800 -0.033 0.000 1.282 58 D HN -0.616 7.727 8.370 -0.046 0.000 0.619 59 K N -1.008 119.365 120.400 -0.045 0.000 2.148 59 K HA -0.169 4.117 4.320 -0.056 0.000 0.204 59 K C 1.620 178.189 176.600 -0.051 0.000 1.050 59 K CA 3.018 59.277 56.287 -0.048 0.000 0.942 59 K CB 0.018 32.496 32.500 -0.036 0.000 0.724 59 K HN 0.277 8.504 8.250 -0.037 0.000 0.446 60 T N -5.112 109.416 114.554 -0.043 0.000 2.901 60 T HA -0.085 4.239 4.350 -0.043 0.000 0.252 60 T C 2.240 176.911 174.700 -0.048 0.000 1.035 60 T CA 2.404 64.480 62.100 -0.041 0.000 1.142 60 T CB -0.053 68.797 68.868 -0.030 0.000 0.869 60 T HN -0.535 7.668 8.240 -0.038 0.014 0.442 61 Q N 0.904 120.677 119.800 -0.044 0.000 2.488 61 Q HA -0.170 4.148 4.340 -0.036 0.000 0.211 61 Q C 1.623 177.587 176.000 -0.060 0.000 0.967 61 Q CA 2.296 58.075 55.803 -0.042 0.000 0.926 61 Q CB -0.530 28.190 28.738 -0.029 0.000 0.992 61 Q HN 0.317 8.563 8.270 -0.040 0.000 0.506 62 R N -2.567 117.884 120.500 -0.083 0.000 2.276 62 R HA -0.129 4.145 4.340 -0.109 0.000 0.203 62 R C 1.186 177.384 176.300 -0.170 0.000 1.017 62 R CA 2.392 58.417 56.100 -0.124 0.000 1.010 62 R CB -0.493 29.723 30.300 -0.141 0.000 0.900 62 R HN -0.425 7.740 8.270 -0.076 0.059 0.469 63 K N -0.473 119.850 120.400 -0.129 0.000 2.242 63 K HA -0.000 4.208 4.320 -0.187 0.000 0.200 63 K C 1.557 178.099 176.600 -0.097 0.000 1.050 63 K CA 1.457 57.666 56.287 -0.130 0.000 0.981 63 K CB -0.148 32.297 32.500 -0.092 0.000 0.795 63 K HN -0.233 7.790 8.250 -0.097 0.169 0.477 64 R N -1.591 118.869 120.500 -0.067 0.000 2.119 64 R HA -0.067 4.249 4.340 -0.040 0.000 0.222 64 R C 0.799 177.079 176.300 -0.034 0.000 1.088 64 R CA 1.735 57.810 56.100 -0.041 0.000 0.984 64 R CB 0.276 30.562 30.300 -0.022 0.000 0.884 64 R HN -0.277 7.857 8.270 -0.064 0.097 0.447 65 C N 1.773 121.054 119.300 -0.031 0.000 2.317 65 C HA 0.400 4.877 4.460 0.030 0.000 0.306 65 C C -1.813 173.177 174.990 -0.000 0.000 1.087 65 C CA -2.580 56.446 59.018 0.013 0.000 1.529 65 C CB 1.457 29.228 27.740 0.053 0.000 1.880 65 C HN -0.645 7.557 8.230 -0.047 0.000 0.417 66 P HA -0.053 4.381 4.420 0.024 0.000 0.217 66 P C 0.743 178.173 177.300 0.218 0.000 1.151 66 P CA 1.892 64.983 63.100 -0.017 0.000 0.828 66 P CB 0.377 31.780 31.700 -0.495 0.000 0.788 67 F N -1.823 118.189 119.950 0.104 0.000 2.102 67 F HA -0.346 4.391 4.527 0.350 0.000 0.298 67 F C 0.910 176.863 175.800 0.255 0.000 1.105 67 F CA 4.002 62.154 58.000 0.254 0.000 1.239 67 F CB -0.333 38.800 39.000 0.220 0.000 0.991 67 F HN 0.228 8.695 8.300 0.278 0.000 0.474 68 C N -1.644 117.684 119.300 0.046 0.000 2.425 68 C HA -0.237 4.183 4.460 -0.275 -0.126 0.277 68 C C 2.082 177.033 174.990 -0.066 0.000 1.280 68 C CA 2.531 61.494 59.018 -0.092 0.000 1.744 68 C CB -0.355 27.395 27.740 0.016 0.000 1.989 68 C HN -0.243 8.119 8.230 0.220 0.000 0.491 69 R N 0.769 121.281 120.500 0.021 0.000 2.075 69 R HA -0.295 4.026 4.340 -0.033 0.000 0.232 69 R C 1.971 178.352 176.300 0.136 0.000 1.126 69 R CA 3.379 59.498 56.100 0.032 0.000 0.963 69 R CB -0.346 29.935 30.300 -0.032 0.000 0.858 69 R HN -0.459 7.754 8.270 0.054 0.089 0.435 70 F N 2.122 122.141 119.950 0.115 0.000 2.075 70 F HA -0.302 4.400 4.527 0.292 0.000 0.297 70 F C 1.530 177.335 175.800 0.009 0.000 1.113 70 F CA 3.324 61.421 58.000 0.161 0.000 1.218 70 F CB 0.105 39.226 39.000 0.202 0.000 0.984 70 F HN 0.385 8.747 8.300 0.399 0.177 0.472 71 Q N -2.120 117.580 119.800 -0.166 0.000 2.135 71 Q HA -0.418 3.722 4.340 -0.333 0.000 0.204 71 Q C 2.739 178.595 176.000 -0.240 0.000 0.981 71 Q CA 3.127 58.748 55.803 -0.302 0.000 0.856 71 Q CB -0.726 27.761 28.738 -0.418 0.000 0.902 71 Q HN 0.419 8.512 8.270 -0.116 0.108 0.425 72 K N 1.288 121.582 120.400 -0.176 0.000 2.063 72 K HA -0.246 3.993 4.320 -0.134 0.000 0.208 72 K C 2.158 178.649 176.600 -0.181 0.000 1.048 72 K CA 2.710 58.910 56.287 -0.145 0.000 0.928 72 K CB -0.612 31.825 32.500 -0.105 0.000 0.713 72 K HN 0.011 7.984 8.250 -0.148 0.189 0.442 73 C N -1.079 118.091 119.300 -0.217 0.000 2.413 73 C HA -0.321 3.963 4.460 -0.294 0.000 0.277 73 C C 2.107 176.888 174.990 -0.348 0.000 1.228 73 C CA 5.116 63.940 59.018 -0.325 0.000 1.731 73 C CB -0.922 26.565 27.740 -0.422 0.000 2.042 73 C HN -0.110 7.932 8.230 -0.173 0.084 0.468 74 L N -0.482 120.528 121.223 -0.356 0.000 2.046 74 L HA -0.237 4.135 4.340 -0.230 -0.170 0.208 74 L C 2.274 179.030 176.870 -0.189 0.000 1.077 74 L CA 3.320 58.000 54.840 -0.267 0.000 0.747 74 L CB -0.278 41.602 42.059 -0.298 0.000 0.896 74 L HN -0.285 7.682 8.230 -0.439 0.000 0.432 75 T N -0.427 114.020 114.554 -0.179 0.000 2.708 75 T HA -0.367 3.918 4.350 -0.108 0.000 0.266 75 T C 1.901 176.531 174.700 -0.118 0.000 1.037 75 T CA 4.084 66.108 62.100 -0.128 0.000 1.146 75 T CB 0.250 69.050 68.868 -0.114 0.000 0.865 75 T HN -0.162 7.953 8.240 -0.209 0.000 0.435 76 V N -4.963 114.870 119.914 -0.135 0.000 2.913 76 V HA -0.194 3.867 4.120 -0.098 0.000 0.260 76 V C 0.571 176.593 176.094 -0.120 0.000 1.098 76 V CA 0.872 63.100 62.300 -0.120 0.000 1.121 76 V CB -0.008 31.740 31.823 -0.124 0.000 0.714 76 V HN -0.120 7.975 8.190 -0.159 0.000 0.487 77 G N -1.492 107.224 108.800 -0.140 0.000 2.155 77 G HA2 -0.199 3.690 3.960 -0.118 0.000 0.130 77 G HA3 -0.199 3.696 3.960 -0.109 0.000 0.130 77 G C -0.712 174.103 174.900 -0.142 0.000 1.027 77 G CA -0.623 44.401 45.100 -0.127 0.000 0.705 77 G HN -0.693 7.372 8.290 -0.164 0.126 0.496 78 M N 1.694 121.174 119.600 -0.199 0.000 2.184 78 M HA -0.170 4.418 4.480 -0.112 -0.176 0.351 78 M C -0.106 176.118 176.300 -0.126 0.000 1.395 78 M CA 1.146 56.307 55.300 -0.232 0.000 1.117 78 M CB 0.634 32.874 32.600 -0.599 0.000 1.708 78 M HN -0.202 7.948 8.290 -0.233 0.000 0.468 79 R N 3.665 124.164 120.500 -0.003 0.000 2.370 79 R HA 0.012 4.294 4.340 -0.096 0.000 0.309 79 R C 0.590 177.061 176.300 0.285 0.000 1.059 79 R CA -0.942 55.150 56.100 -0.014 0.000 0.981 79 R CB -0.098 29.981 30.300 -0.367 0.000 0.972 79 R HN 0.669 8.860 8.270 0.058 0.113 0.437 80 L N 7.369 128.725 121.223 0.222 0.000 2.240 80 L HA -0.142 4.444 4.340 0.409 0.000 0.211 80 L C 1.104 178.092 176.870 0.197 0.000 1.106 80 L CA 2.939 57.937 54.840 0.264 0.000 0.793 80 L CB 0.081 42.232 42.059 0.154 0.000 0.927 80 L HN 0.506 8.790 8.230 0.090 0.000 0.446 81 E N -3.584 116.704 120.200 0.147 0.000 2.409 81 E HA -0.261 4.179 4.350 0.150 0.000 0.198 81 E C 0.051 176.846 176.600 0.325 0.000 1.024 81 E CA 1.633 58.138 56.400 0.175 0.000 0.861 81 E CB -0.846 28.925 29.700 0.118 0.000 0.788 81 E HN 0.422 8.802 8.360 0.071 0.023 0.521 82 A N -1.906 121.183 122.820 0.448 0.000 2.206 82 A HA -0.029 4.683 4.320 0.653 0.000 0.211 82 A C -0.112 177.773 177.584 0.501 0.000 1.158 82 A CA 0.149 52.562 52.037 0.627 0.000 0.761 82 A CB 0.766 20.270 19.000 0.841 0.000 0.801 82 A HN -0.800 7.398 8.150 0.390 0.186 0.473 83 V N 0.515 120.680 119.914 0.419 0.000 2.352 83 V HA -0.139 4.238 4.120 0.429 0.000 0.253 83 V C -1.090 175.107 176.094 0.171 0.000 1.083 83 V CA -0.353 62.122 62.300 0.291 0.000 0.993 83 V CB -0.651 31.209 31.823 0.061 0.000 1.111 83 V HN -0.679 7.554 8.190 0.362 0.174 0.490 84 R N 8.551 129.148 120.500 0.161 0.000 3.247 84 R HA -0.115 4.280 4.340 0.092 0.000 0.212 84 R C -0.822 175.518 176.300 0.066 0.000 1.604 84 R CA -1.067 55.092 56.100 0.098 0.000 1.279 84 R CB -1.960 28.386 30.300 0.077 0.000 1.277 84 R HN -0.067 8.322 8.270 0.197 0.000 0.669 85 A N 4.567 127.416 122.820 0.048 0.000 2.121 85 A HA -0.219 4.267 4.320 0.018 -0.156 0.218 85 A C 0.203 177.797 177.584 0.018 0.000 1.154 85 A CA 1.943 53.992 52.037 0.021 0.000 0.679 85 A CB -0.164 18.837 19.000 0.002 0.000 0.795 85 A HN -0.345 7.800 8.150 0.053 0.038 0.458 86 D N -2.115 118.300 120.400 0.025 0.000 2.119 86 D HA -0.248 4.400 4.640 0.014 0.000 0.199 86 D C 1.069 177.379 176.300 0.016 0.000 0.987 86 D CA 2.201 56.213 54.000 0.019 0.000 0.858 86 D CB 0.507 41.320 40.800 0.023 0.000 1.008 86 D HN -0.217 8.116 8.370 0.034 0.057 0.450 87 R N -6.403 114.109 120.500 0.019 0.000 1.569 87 R HA -0.109 4.242 4.340 0.017 0.000 0.032 87 R C -1.452 174.857 176.300 0.014 0.000 0.811 87 R CA 0.311 56.420 56.100 0.016 0.000 3.393 87 R CB 0.053 30.360 30.300 0.010 0.000 0.779 87 R HN -0.532 7.752 8.270 0.024 0.000 0.572 88 M N 3.278 122.886 119.600 0.013 0.000 2.501 88 M HA -0.121 4.362 4.480 0.004 0.000 0.363 88 M C 0.432 176.735 176.300 0.005 0.000 1.708 88 M CA 0.093 55.397 55.300 0.007 0.000 1.078 88 M CB 0.448 33.052 32.600 0.007 0.000 2.107 88 M HN -0.272 8.400 8.290 0.015 -0.373 0.466 89 R N 4.630 125.129 120.500 -0.002 0.000 2.237 89 R HA -0.181 4.159 4.340 -0.001 0.000 0.219 89 R C 1.180 177.465 176.300 -0.025 0.000 1.080 89 R CA 1.026 57.121 56.100 -0.009 0.000 0.995 89 R CB -0.100 30.194 30.300 -0.010 0.000 0.875 89 R HN -0.044 8.224 8.270 -0.002 0.000 0.462 90 G N -2.145 106.639 108.800 -0.026 0.000 3.101 90 G HA2 0.008 3.932 3.960 -0.060 0.000 0.272 90 G HA3 0.008 3.945 3.960 -0.039 0.000 0.272 90 G C -0.195 174.679 174.900 -0.045 0.000 0.801 90 G CA -0.588 44.486 45.100 -0.043 0.000 1.978 90 G HN -0.109 8.124 8.290 -0.017 0.047 0.591 91 G N -0.649 108.120 108.800 -0.053 0.000 3.279 91 G HA2 -0.003 3.959 3.960 0.003 0.000 0.230 91 G HA3 -0.003 3.948 3.960 -0.015 0.000 0.230 91 G C -0.204 174.643 174.900 -0.089 0.000 1.230 91 G CA -0.613 44.467 45.100 -0.032 0.000 0.891 91 G HN -0.398 7.808 8.290 -0.063 0.047 0.518 92 R N -0.139 120.279 120.500 -0.138 0.000 2.248 92 R HA -0.001 4.142 4.340 -0.327 0.000 0.337 92 R C -0.594 175.585 176.300 -0.203 0.000 1.085 92 R CA 0.075 56.039 56.100 -0.226 0.000 0.934 92 R CB -0.174 30.006 30.300 -0.200 0.000 1.034 92 R HN -0.235 7.850 8.270 -0.110 0.120 0.465 93 N N 3.333 121.837 118.700 -0.328 0.000 2.593 93 N HA 0.099 4.808 4.740 -0.051 0.000 0.304 93 N C 1.200 176.613 175.510 -0.161 0.000 1.296 93 N CA -0.666 52.295 53.050 -0.148 0.000 0.950 93 N CB 1.776 40.331 38.487 0.114 0.000 1.127 93 N HN -0.125 7.897 8.380 -0.597 0.000 0.587 94 K N 0.551 120.979 120.400 0.047 0.000 2.360 94 K HA -0.212 4.122 4.320 0.024 0.000 0.201 94 K C 0.592 177.261 176.600 0.114 0.000 1.046 94 K CA 2.263 58.596 56.287 0.077 0.000 0.940 94 K CB -0.944 31.628 32.500 0.119 0.000 0.748 94 K HN 0.597 8.927 8.250 0.133 0.000 0.465 95 F N -4.691 115.300 119.950 0.069 0.000 2.660 95 F HA 0.423 4.968 4.527 0.030 0.000 0.302 95 F C 1.421 177.285 175.800 0.106 0.000 1.103 95 F CA -3.126 54.906 58.000 0.053 0.000 1.340 95 F CB -1.168 37.848 39.000 0.027 0.000 1.048 95 F HN -0.718 7.588 8.300 0.113 0.062 0.551 96 G N 2.523 111.161 108.800 -0.270 0.000 2.476 96 G HA2 -0.287 3.663 3.960 -0.016 0.000 0.218 96 G HA3 -0.287 3.592 3.960 -0.135 0.000 0.218 96 G C -0.945 174.018 174.900 0.105 0.000 1.164 96 G CA 2.707 47.756 45.100 -0.086 0.000 0.768 96 G HN 0.519 8.444 8.290 -0.292 0.190 0.560 97 P HA -0.203 4.231 4.420 0.024 0.000 0.218 97 P C 0.608 177.935 177.300 0.047 0.000 1.146 97 P CA 2.109 65.232 63.100 0.039 0.000 0.813 97 P CB -0.395 31.319 31.700 0.024 0.000 0.778 98 M N -3.026 116.605 119.600 0.051 0.000 2.279 98 M HA -0.304 4.179 4.480 0.004 0.000 0.264 98 M C 1.709 177.974 176.300 -0.058 0.000 1.062 98 M CA 2.968 58.265 55.300 -0.004 0.000 1.099 98 M CB -1.319 31.280 32.600 -0.001 0.000 1.394 98 M HN -0.401 7.781 8.290 0.079 0.155 0.426 99 Y N -0.034 120.251 120.300 -0.026 0.000 2.070 99 Y HA -0.531 3.954 4.550 -0.107 0.000 0.280 99 Y C 1.958 177.618 175.900 -0.400 0.000 1.148 99 Y CA 4.755 62.746 58.100 -0.182 0.000 1.125 99 Y CB -1.035 37.338 38.460 -0.145 0.000 0.975 99 Y HN -0.442 7.905 8.280 0.159 0.028 0.492 100 K N -2.084 118.270 120.400 -0.075 0.000 2.217 100 K HA -0.292 3.894 4.320 -0.225 0.000 0.202 100 K C 2.263 178.798 176.600 -0.109 0.000 1.051 100 K CA 2.486 58.692 56.287 -0.136 0.000 0.952 100 K CB -0.662 31.793 32.500 -0.076 0.000 0.736 100 K HN -0.373 7.897 8.250 0.033 0.000 0.453 101 R N 0.605 121.066 120.500 -0.064 0.000 2.062 101 R HA -0.345 3.976 4.340 -0.031 0.000 0.231 101 R C 1.775 178.055 176.300 -0.034 0.000 1.136 101 R CA 3.458 59.536 56.100 -0.036 0.000 0.948 101 R CB -0.058 30.234 30.300 -0.013 0.000 0.845 101 R HN -0.106 8.119 8.270 -0.043 0.020 0.430 102 D N -1.546 118.835 120.400 -0.031 0.000 2.117 102 D HA -0.262 4.402 4.640 0.040 0.000 0.197 102 D C 2.146 178.476 176.300 0.049 0.000 0.987 102 D CA 3.531 57.553 54.000 0.037 0.000 0.829 102 D CB 0.043 40.922 40.800 0.132 0.000 0.961 102 D HN 0.159 8.384 8.370 -0.045 0.118 0.460 103 R N -0.142 120.290 120.500 -0.114 0.000 2.081 103 R HA -0.285 4.139 4.340 0.141 0.000 0.235 103 R C 2.164 178.453 176.300 -0.019 0.000 1.131 103 R CA 3.245 59.286 56.100 -0.099 0.000 0.960 103 R CB -0.014 30.044 30.300 -0.403 0.000 0.856 103 R HN -0.273 7.828 8.270 -0.269 0.007 0.436 104 A N -1.409 121.385 122.820 -0.043 0.000 1.968 104 A HA -0.243 4.067 4.320 -0.016 0.000 0.217 104 A C 1.495 179.079 177.584 0.001 0.000 1.169 104 A CA 2.949 54.974 52.037 -0.020 0.000 0.638 104 A CB -0.270 18.714 19.000 -0.027 0.000 0.812 104 A HN -0.137 7.887 8.150 -0.073 0.082 0.446 105 L N -3.190 118.039 121.223 0.009 0.000 2.127 105 L HA -0.306 4.040 4.340 0.010 0.000 0.203 105 L C 2.121 179.008 176.870 0.028 0.000 1.080 105 L CA 2.339 57.189 54.840 0.016 0.000 0.768 105 L CB -0.117 41.952 42.059 0.016 0.000 0.924 105 L HN -0.402 7.723 8.230 0.005 0.108 0.444 106 K N -0.507 119.923 120.400 0.050 0.000 2.002 106 K HA -0.341 4.006 4.320 0.046 0.000 0.209 106 K C 1.746 178.375 176.600 0.049 0.000 1.048 106 K CA 2.529 58.853 56.287 0.062 0.000 0.930 106 K CB 0.183 32.753 32.500 0.117 0.000 0.714 106 K HN 0.369 8.540 8.250 0.060 0.115 0.438 107 Q N -3.690 116.141 119.800 0.051 0.000 1.990 107 Q HA -0.067 4.295 4.340 0.036 0.000 0.195 107 Q C 0.359 176.372 176.000 0.022 0.000 0.977 107 Q CA 0.478 56.303 55.803 0.038 0.000 0.828 107 Q CB 0.424 29.187 28.738 0.041 0.000 0.896 107 Q HN -0.376 7.930 8.270 0.059 0.000 0.447 108 Q N -3.494 116.315 119.800 0.016 0.000 2.406 108 Q HA -0.463 3.958 4.340 0.005 -0.078 0.236 108 Q C -1.571 174.433 176.000 0.007 0.000 0.799 108 Q CA 0.767 56.575 55.803 0.009 0.000 1.286 108 Q CB -0.941 27.802 28.738 0.009 0.000 1.615 108 Q HN -0.179 8.101 8.270 0.016 0.000 0.621 109 K N -1.143 119.262 120.400 0.009 0.000 2.382 109 K HA -0.056 4.268 4.320 0.006 0.000 0.275 109 K C -0.107 176.495 176.600 0.004 0.000 1.009 109 K CA 0.267 56.558 56.287 0.007 0.000 0.970 109 K CB 0.150 32.655 32.500 0.009 0.000 0.934 109 K HN -0.138 8.038 8.250 0.012 0.081 0.479 110 K N 3.050 123.452 120.400 0.003 0.000 2.148 110 K HA 0.182 4.502 4.320 -0.000 0.000 0.239 110 K C 0.214 176.814 176.600 0.001 0.000 1.018 110 K CA -0.545 55.742 56.287 0.001 0.000 0.923 110 K CB 0.665 33.165 32.500 0.001 0.000 1.117 110 K HN 0.091 8.343 8.250 0.003 0.000 0.477 111 A N 0.000 122.820 122.820 -0.001 0.000 2.254 111 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 111 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 111 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 111 A HN 0.000 8.149 8.150 -0.001 0.000 0.486