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 2kkh_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALQNKEEEKK KVKKLQKSYF DVLGICCTSE VPIIENILKS LDGVKEYSVI DATA SEQUENCE VPSRTVIVVH DSLLISPFQI AKALNEARLE ANVRVNGETS FKNKW 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 2 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 2 A C 0.000 177.584 177.584 -0.001 0.000 1.274 2 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 2 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 3 L N -0.379 120.843 121.223 -0.001 0.000 0.591 3 L HA -0.331 4.007 4.340 -0.002 0.000 0.356 3 L C 1.044 177.913 176.870 -0.003 0.000 1.007 3 L CA 0.859 55.698 54.840 -0.001 0.000 1.223 3 L CB -0.089 41.971 42.059 0.002 0.000 0.022 3 L HN 0.595 8.824 8.230 -0.002 0.000 0.093 4 Q N 0.359 120.158 119.800 -0.003 0.000 2.119 4 Q HA -0.276 4.058 4.340 -0.010 0.000 0.201 4 Q C 0.049 176.049 176.000 0.000 0.000 0.972 4 Q CA 1.251 57.051 55.803 -0.005 0.000 0.847 4 Q CB 0.038 28.771 28.738 -0.008 0.000 0.903 4 Q HN 0.503 8.772 8.270 -0.002 0.000 0.433 5 N N 0.260 118.963 118.700 0.005 0.000 2.708 5 N HA -0.154 4.591 4.740 0.009 0.000 0.255 5 N C 0.291 175.808 175.510 0.011 0.000 1.046 5 N CA 0.148 53.203 53.050 0.007 0.000 0.715 5 N CB -0.543 37.947 38.487 0.005 0.000 0.895 5 N HN 0.064 8.447 8.380 0.006 0.000 0.545 6 K N -0.584 119.827 120.400 0.018 0.000 2.520 6 K HA -0.386 3.949 4.320 0.024 0.000 0.197 6 K C 0.728 177.341 176.600 0.022 0.000 1.043 6 K CA 2.336 58.639 56.287 0.026 0.000 0.944 6 K CB -0.284 32.242 32.500 0.043 0.000 0.770 6 K HN 0.321 8.583 8.250 0.019 0.000 0.480 7 E N -0.959 119.251 120.200 0.016 0.000 2.267 7 E HA -0.288 4.070 4.350 0.014 0.000 0.197 7 E C 0.901 177.508 176.600 0.012 0.000 0.998 7 E CA 2.295 58.703 56.400 0.013 0.000 0.830 7 E CB -0.852 28.854 29.700 0.010 0.000 0.751 7 E HN 0.236 8.508 8.360 0.015 0.096 0.491 8 E N -2.387 117.820 120.200 0.011 0.000 2.038 8 E HA -0.242 4.112 4.350 0.008 0.000 0.195 8 E C 1.757 178.364 176.600 0.012 0.000 1.000 8 E CA 2.257 58.663 56.400 0.010 0.000 0.803 8 E CB 0.101 29.805 29.700 0.008 0.000 0.750 8 E HN -0.406 7.987 8.360 0.012 -0.026 0.448 9 E N -2.338 117.872 120.200 0.016 0.000 2.028 9 E HA -0.123 4.236 4.350 0.016 0.000 0.190 9 E C 0.041 176.652 176.600 0.018 0.000 0.984 9 E CA 0.367 56.778 56.400 0.019 0.000 0.800 9 E CB 0.533 30.250 29.700 0.029 0.000 0.758 9 E HN -0.614 7.757 8.360 0.018 0.000 0.448 10 K N -1.484 118.928 120.400 0.019 0.000 3.451 10 K HA -0.366 3.964 4.320 0.016 0.000 0.273 10 K C 0.090 176.699 176.600 0.014 0.000 0.944 10 K CA 0.582 56.878 56.287 0.015 0.000 0.734 10 K CB -1.036 31.470 32.500 0.010 0.000 1.437 10 K HN -0.323 7.940 8.250 0.023 0.000 0.454 11 K N -1.875 118.536 120.400 0.018 0.000 2.057 11 K HA -0.234 4.094 4.320 0.013 0.000 0.207 11 K C 0.204 176.808 176.600 0.007 0.000 1.049 11 K CA 2.181 58.476 56.287 0.015 0.000 0.931 11 K CB 0.354 32.868 32.500 0.022 0.000 0.714 11 K HN 0.278 8.544 8.250 0.025 0.000 0.440 12 K N -2.476 117.927 120.400 0.006 0.000 2.498 12 K HA 0.096 4.416 4.320 -0.001 0.000 0.254 12 K C 0.161 176.760 176.600 -0.001 0.000 0.933 12 K CA -0.879 55.407 56.287 -0.001 0.000 0.806 12 K CB 1.732 34.228 32.500 -0.006 0.000 1.301 12 K HN -0.694 7.562 8.250 0.009 0.000 0.432 13 V N 1.805 121.718 119.914 -0.002 0.000 2.261 13 V HA -0.265 3.855 4.120 0.000 0.000 0.246 13 V C 0.792 176.883 176.094 -0.005 0.000 1.047 13 V CA 1.710 64.009 62.300 -0.002 0.000 1.015 13 V CB 0.449 32.270 31.823 -0.002 0.000 0.642 13 V HN 0.138 8.326 8.190 -0.003 0.000 0.446 14 K N -2.093 118.302 120.400 -0.009 0.000 2.788 14 K HA 0.022 4.332 4.320 -0.015 0.000 0.247 14 K C -2.160 174.429 176.600 -0.018 0.000 1.442 14 K CA 0.021 56.300 56.287 -0.013 0.000 0.859 14 K CB -0.042 32.452 32.500 -0.010 0.000 1.359 14 K HN -0.422 7.822 8.250 -0.009 0.000 0.502 15 K N 1.119 121.505 120.400 -0.024 0.000 2.427 15 K HA 0.388 4.693 4.320 -0.025 0.000 0.252 15 K C -0.571 176.002 176.600 -0.046 0.000 0.931 15 K CA -1.409 54.861 56.287 -0.028 0.000 0.793 15 K CB 1.284 33.772 32.500 -0.020 0.000 1.211 15 K HN -0.260 7.976 8.250 -0.024 0.000 0.426 16 L N -2.594 118.596 121.223 -0.055 0.000 3.333 16 L HA -0.398 3.887 4.340 -0.092 0.000 0.334 16 L C -0.768 176.023 176.870 -0.130 0.000 1.110 16 L CA 0.481 55.264 54.840 -0.096 0.000 1.246 16 L CB -0.845 41.155 42.059 -0.098 0.000 1.205 16 L HN 0.209 8.414 8.230 -0.042 0.000 0.505 17 Q N 1.018 120.679 119.800 -0.231 0.000 2.303 17 Q HA 0.233 4.479 4.340 -0.156 0.000 0.267 17 Q C -1.182 174.635 176.000 -0.306 0.000 1.011 17 Q CA -0.822 54.841 55.803 -0.233 0.000 0.740 17 Q CB 2.805 31.418 28.738 -0.208 0.000 1.250 17 Q HN -0.050 8.025 8.270 -0.325 0.000 0.458 18 K N 6.003 126.279 120.400 -0.206 0.000 2.249 18 K HA 0.257 4.619 4.320 -0.127 -0.118 0.280 18 K C -0.700 175.715 176.600 -0.308 0.000 1.033 18 K CA -0.421 55.742 56.287 -0.207 0.000 0.946 18 K CB 0.606 32.987 32.500 -0.198 0.000 1.005 18 K HN 0.225 8.376 8.250 -0.166 0.000 0.469 19 S N 3.552 119.106 115.700 -0.243 0.000 2.548 19 S HA 0.360 4.503 4.470 -0.545 0.000 0.286 19 S C -2.044 172.264 174.600 -0.486 0.000 1.098 19 S CA -0.770 57.191 58.200 -0.398 0.000 0.930 19 S CB 3.560 66.644 63.200 -0.193 0.000 1.070 19 S HN -0.093 8.206 8.310 -0.020 0.000 0.480 20 Y N 0.564 120.702 120.300 -0.271 0.000 2.341 20 Y HA 0.359 5.120 4.550 0.125 -0.137 0.337 20 Y C -0.509 175.121 175.900 -0.451 0.000 1.014 20 Y CA -1.637 56.376 58.100 -0.144 0.000 1.111 20 Y CB 1.662 40.075 38.460 -0.079 0.000 1.194 20 Y HN 0.255 8.238 8.280 -0.495 0.000 0.462 21 F N 1.260 121.295 119.950 0.141 0.000 2.495 21 F HA 0.479 5.221 4.527 0.033 -0.195 0.327 21 F C -0.774 175.057 175.800 0.052 0.000 1.103 21 F CA -1.913 56.119 58.000 0.054 0.000 0.949 21 F CB 2.850 41.854 39.000 0.007 0.000 1.142 21 F HN 0.095 8.764 8.300 0.615 0.000 0.457 22 D N 3.111 123.610 120.400 0.164 0.000 2.396 22 D HA 0.240 4.939 4.640 0.098 0.000 0.225 22 D C -0.907 175.449 176.300 0.094 0.000 1.121 22 D CA -0.719 53.342 54.000 0.101 0.000 0.853 22 D CB 1.005 41.837 40.800 0.053 0.000 1.043 22 D HN 0.841 9.168 8.370 0.124 0.118 0.500 23 V N 6.312 126.273 119.914 0.080 0.000 2.284 23 V HA 0.188 4.576 4.120 0.052 -0.237 0.260 23 V C 0.615 176.726 176.094 0.029 0.000 1.084 23 V CA -0.671 61.659 62.300 0.050 0.000 0.894 23 V CB -0.546 31.299 31.823 0.036 0.000 1.119 23 V HN 0.368 8.607 8.190 0.083 0.000 0.484 24 L N 7.356 128.593 121.223 0.024 0.000 2.109 24 L HA -0.091 4.255 4.340 0.010 0.000 0.207 24 L C 0.971 177.842 176.870 0.003 0.000 1.086 24 L CA 1.497 56.343 54.840 0.011 0.000 0.760 24 L CB -0.943 41.121 42.059 0.008 0.000 0.910 24 L HN -0.365 7.883 8.230 0.030 0.000 0.437 25 G N -3.684 105.118 108.800 0.003 0.000 3.186 25 G HA2 -0.120 3.836 3.960 -0.007 0.000 0.214 25 G HA3 -0.120 3.831 3.960 -0.004 0.007 0.214 25 G C -0.607 174.290 174.900 -0.005 0.000 1.222 25 G CA -0.479 44.619 45.100 -0.003 0.000 0.921 25 G HN -0.371 7.924 8.290 0.009 0.000 0.504 26 I N 2.210 122.779 120.570 -0.001 0.000 2.352 26 I HA 0.126 4.293 4.170 -0.006 0.000 0.290 26 I C -1.565 174.549 176.117 -0.004 0.000 1.036 26 I CA -0.626 60.672 61.300 -0.002 0.000 1.336 26 I CB -0.219 37.783 38.000 0.004 0.000 1.407 26 I HN -0.855 7.204 8.210 0.002 0.152 0.497 27 C N 5.878 125.175 119.300 -0.006 0.000 2.889 27 C HA 0.357 4.814 4.460 -0.005 0.000 0.307 27 C C -1.602 173.385 174.990 -0.005 0.000 1.251 27 C CA -2.646 56.368 59.018 -0.006 0.000 1.593 27 C CB 0.413 28.148 27.740 -0.008 0.000 2.104 27 C HN 0.066 8.292 8.230 -0.007 0.000 0.476 28 C N 1.874 121.171 119.300 -0.004 0.000 0.168 28 C HA -0.173 4.286 4.460 -0.002 0.000 0.017 28 C C 0.072 175.061 174.990 -0.000 0.000 0.171 28 C CA 1.228 60.245 59.018 -0.003 0.000 0.499 28 C CB 0.056 27.794 27.740 -0.004 0.000 3.212 28 C HN 0.365 8.593 8.230 -0.005 0.000 1.118 29 T N -3.319 111.236 114.554 0.001 0.000 3.043 29 T HA -0.027 4.326 4.350 0.005 0.000 0.272 29 T C 0.873 175.575 174.700 0.003 0.000 0.990 29 T CA 1.236 63.339 62.100 0.004 0.000 0.897 29 T CB 0.699 69.571 68.868 0.006 0.000 1.111 29 T HN 0.071 8.311 8.240 0.000 0.000 0.529 30 S N 3.225 118.925 115.700 0.000 0.000 2.481 30 S HA -0.119 4.352 4.470 0.002 0.000 0.231 30 S C 0.835 175.434 174.600 -0.003 0.000 0.996 30 S CA 3.104 61.304 58.200 -0.000 0.000 0.942 30 S CB -0.184 63.015 63.200 -0.002 0.000 0.768 30 S HN -0.156 8.153 8.310 -0.001 0.000 0.520 31 E N -0.131 120.066 120.200 -0.005 0.000 2.489 31 E HA 0.015 4.358 4.350 -0.012 0.000 0.193 31 E C 0.700 177.293 176.600 -0.012 0.000 1.057 31 E CA 0.680 57.074 56.400 -0.010 0.000 0.866 31 E CB -0.457 29.236 29.700 -0.013 0.000 0.916 31 E HN 0.022 8.328 8.360 -0.004 0.052 0.500 32 V N 2.031 121.943 119.914 -0.002 0.000 2.231 32 V HA -0.422 3.699 4.120 0.001 0.000 0.250 32 V C -0.896 175.199 176.094 0.001 0.000 1.058 32 V CA 6.924 69.227 62.300 0.004 0.000 1.022 32 V CB -2.022 29.811 31.823 0.018 0.000 0.640 32 V HN -0.544 7.460 8.190 0.001 0.186 0.445 33 P HA -0.204 4.228 4.420 0.020 0.000 0.216 33 P C 1.701 178.992 177.300 -0.015 0.000 1.153 33 P CA 3.125 66.228 63.100 0.005 0.000 0.858 33 P CB -0.540 31.163 31.700 0.006 0.000 0.789 34 I N -2.271 118.285 120.570 -0.023 0.000 2.226 34 I HA -0.460 3.689 4.170 -0.035 0.000 0.245 34 I C 2.091 178.169 176.117 -0.066 0.000 1.100 34 I CA 3.595 64.873 61.300 -0.038 0.000 1.374 34 I CB -0.146 37.835 38.000 -0.032 0.000 1.057 34 I HN -0.561 7.552 8.210 -0.017 0.087 0.413 35 I N -0.288 120.240 120.570 -0.071 0.000 2.226 35 I HA -0.627 3.472 4.170 -0.118 0.000 0.245 35 I C 1.995 177.995 176.117 -0.194 0.000 1.100 35 I CA 4.535 65.766 61.300 -0.114 0.000 1.374 35 I CB -0.311 37.637 38.000 -0.087 0.000 1.057 35 I HN 0.110 8.215 8.210 -0.049 0.076 0.413 36 E N -1.587 118.518 120.200 -0.158 0.000 2.150 36 E HA -0.426 3.580 4.350 -0.572 0.000 0.193 36 E C 2.303 178.779 176.600 -0.206 0.000 0.985 36 E CA 3.106 59.362 56.400 -0.239 0.000 0.814 36 E CB -0.492 29.237 29.700 0.048 0.000 0.752 36 E HN 0.023 8.335 8.360 -0.080 0.000 0.466 37 N N -0.017 118.619 118.700 -0.107 0.000 2.166 37 N HA -0.275 4.443 4.740 -0.037 0.000 0.186 37 N C 1.839 177.284 175.510 -0.109 0.000 1.019 37 N CA 3.353 56.359 53.050 -0.072 0.000 0.856 37 N CB 0.115 38.574 38.487 -0.046 0.000 0.993 37 N HN -0.282 7.933 8.380 -0.084 0.115 0.426 38 I N -0.129 120.351 120.570 -0.149 0.000 2.179 38 I HA -0.434 3.668 4.170 -0.113 0.000 0.242 38 I C 2.054 178.050 176.117 -0.202 0.000 1.088 38 I CA 3.884 65.090 61.300 -0.155 0.000 1.357 38 I CB -0.060 37.843 38.000 -0.163 0.000 1.051 38 I HN -0.554 7.467 8.210 -0.153 0.098 0.409 39 L N -2.149 118.877 121.223 -0.329 0.000 2.083 39 L HA -0.334 3.821 4.340 -0.309 0.000 0.209 39 L C 2.285 179.048 176.870 -0.178 0.000 1.083 39 L CA 3.067 57.677 54.840 -0.384 0.000 0.752 39 L CB -0.798 40.734 42.059 -0.878 0.000 0.899 39 L HN -0.666 7.329 8.230 -0.392 0.000 0.433 40 K N -0.864 119.466 120.400 -0.117 0.000 2.103 40 K HA -0.385 4.009 4.320 0.124 0.000 0.207 40 K C 1.371 177.971 176.600 -0.000 0.000 1.048 40 K CA 3.174 59.478 56.287 0.029 0.000 0.930 40 K CB 0.065 32.595 32.500 0.049 0.000 0.716 40 K HN -0.090 7.957 8.250 -0.194 0.087 0.444 41 S N -3.256 112.422 115.700 -0.038 0.000 2.399 41 S HA -0.211 4.249 4.470 -0.016 0.000 0.231 41 S C 0.860 175.443 174.600 -0.029 0.000 1.022 41 S CA 1.765 59.946 58.200 -0.031 0.000 0.983 41 S CB 0.194 63.368 63.200 -0.045 0.000 0.803 41 S HN -0.583 7.592 8.310 -0.066 0.095 0.480 42 L N 2.294 123.488 121.223 -0.048 0.000 2.439 42 L HA -0.071 4.246 4.340 -0.038 0.000 0.269 42 L C -0.276 176.590 176.870 -0.007 0.000 1.179 42 L CA 0.311 55.125 54.840 -0.044 0.000 0.828 42 L CB 0.301 42.306 42.059 -0.091 0.000 1.106 42 L HN -0.896 7.162 8.230 -0.072 0.129 0.467 43 D N 1.470 121.871 120.400 0.003 0.000 2.163 43 D HA 0.076 4.734 4.640 0.030 0.000 0.248 43 D C 0.784 177.110 176.300 0.043 0.000 1.035 43 D CA -0.413 53.602 54.000 0.024 0.000 0.872 43 D CB 1.624 42.437 40.800 0.021 0.000 1.183 43 D HN -0.071 8.296 8.370 -0.005 0.000 0.445 44 G N 3.257 112.092 108.800 0.059 0.000 2.232 44 G HA2 -0.256 3.746 3.960 0.071 0.000 0.226 44 G HA3 -0.256 3.766 3.960 0.103 0.000 0.226 44 G C -0.729 174.242 174.900 0.119 0.000 0.996 44 G CA -0.039 45.112 45.100 0.086 0.000 0.626 44 G HN 0.312 8.633 8.290 0.052 0.000 0.509 45 V N -2.696 117.287 119.914 0.116 0.000 2.585 45 V HA -0.073 4.286 4.120 0.217 -0.109 0.296 45 V C -0.437 175.730 176.094 0.122 0.000 1.035 45 V CA 0.418 62.813 62.300 0.158 0.000 1.084 45 V CB -0.042 31.883 31.823 0.169 0.000 0.953 45 V HN -0.663 7.491 8.190 0.083 0.086 0.483 46 K N 7.703 128.166 120.400 0.105 0.000 2.172 46 K HA 0.125 4.458 4.320 0.021 0.000 0.203 46 K C 0.030 176.600 176.600 -0.049 0.000 1.040 46 K CA 1.266 57.570 56.287 0.029 0.000 0.974 46 K CB 1.332 33.845 32.500 0.022 0.000 0.857 46 K HN 0.860 9.089 8.250 0.143 0.106 0.464 47 E N -4.389 115.777 120.200 -0.055 0.000 2.407 47 E HA 0.302 4.322 4.350 -0.551 0.000 0.279 47 E C -2.355 174.164 176.600 -0.135 0.000 1.012 47 E CA -0.727 55.517 56.400 -0.260 0.000 0.800 47 E CB 2.664 32.262 29.700 -0.170 0.000 1.276 47 E HN -0.674 7.710 8.360 0.040 0.000 0.452 48 Y N -4.325 115.989 120.300 0.024 0.000 2.656 48 Y HA 1.016 5.725 4.550 0.049 -0.130 0.334 48 Y C -1.825 174.092 175.900 0.028 0.000 1.179 48 Y CA -1.863 56.254 58.100 0.028 0.000 1.050 48 Y CB 2.687 41.147 38.460 0.001 0.000 1.308 48 Y HN 0.131 7.886 8.280 -0.876 0.000 0.456 49 S N -0.703 115.168 115.700 0.285 0.000 2.536 49 S HA 0.314 4.906 4.470 0.204 0.000 0.271 49 S C -1.904 172.791 174.600 0.158 0.000 1.134 49 S CA -1.251 57.063 58.200 0.190 0.000 0.897 49 S CB 2.624 65.890 63.200 0.109 0.000 1.094 49 S HN 0.174 8.654 8.310 0.282 0.000 0.473 50 V N 6.681 126.667 119.914 0.120 0.000 2.350 50 V HA 0.077 4.244 4.120 0.078 0.000 0.276 50 V C -0.533 175.597 176.094 0.060 0.000 1.028 50 V CA 0.243 62.590 62.300 0.078 0.000 0.860 50 V CB 0.321 32.176 31.823 0.053 0.000 0.990 50 V HN 0.603 8.866 8.190 0.122 0.000 0.453 51 I N 9.624 130.227 120.570 0.056 0.000 2.412 51 I HA 0.280 4.471 4.170 0.035 0.000 0.279 51 I C -0.746 175.388 176.117 0.028 0.000 1.063 51 I CA -0.900 60.423 61.300 0.039 0.000 1.193 51 I CB -0.059 37.964 38.000 0.038 0.000 1.370 51 I HN 0.120 8.369 8.210 0.065 0.000 0.479 52 V N 8.069 127.996 119.914 0.022 0.000 2.453 52 V HA 0.065 4.194 4.120 0.016 0.000 0.247 52 V C 0.024 176.123 176.094 0.010 0.000 1.048 52 V CA 3.499 65.807 62.300 0.015 0.000 1.049 52 V CB -2.476 29.354 31.823 0.011 0.000 0.672 52 V HN 0.502 8.706 8.190 0.023 0.000 0.457 53 P HA -0.082 4.340 4.420 0.003 0.000 0.216 53 P C 0.360 177.661 177.300 0.001 0.000 1.150 53 P CA 2.519 65.621 63.100 0.004 0.000 0.843 53 P CB -0.414 31.289 31.700 0.005 0.000 0.787 54 S N -5.348 110.353 115.700 0.002 0.000 2.559 54 S HA 0.071 4.537 4.470 -0.007 0.000 0.226 54 S C -0.795 173.804 174.600 -0.002 0.000 1.000 54 S CA -0.429 57.768 58.200 -0.004 0.000 0.948 54 S CB 0.378 63.572 63.200 -0.011 0.000 0.870 54 S HN -0.060 8.234 8.310 0.006 0.020 0.497 55 R N -0.173 120.331 120.500 0.006 0.000 3.264 55 R HA -0.289 4.060 4.340 0.016 0.000 0.251 55 R C -1.155 175.155 176.300 0.018 0.000 0.971 55 R CA 1.114 57.221 56.100 0.011 0.000 0.658 55 R CB -1.917 28.387 30.300 0.006 0.000 1.095 55 R HN -0.611 7.453 8.270 0.008 0.210 0.443 56 T N -1.349 113.221 114.554 0.027 0.000 2.916 56 T HA 0.281 4.660 4.350 0.050 0.000 0.305 56 T C -2.366 172.385 174.700 0.085 0.000 1.119 56 T CA -0.872 61.253 62.100 0.041 0.000 1.008 56 T CB 3.908 72.773 68.868 -0.003 0.000 1.129 56 T HN 0.090 8.346 8.240 0.027 0.000 0.480 57 V N 3.818 123.822 119.914 0.149 0.000 2.588 57 V HA 0.464 4.674 4.120 0.150 0.000 0.304 57 V C -1.714 174.574 176.094 0.324 0.000 1.042 57 V CA -1.517 60.898 62.300 0.192 0.000 0.877 57 V CB 2.406 34.326 31.823 0.163 0.000 0.996 57 V HN -0.037 8.253 8.190 0.167 0.000 0.425 58 I N 4.671 125.422 120.570 0.301 0.000 2.509 58 I HA 0.608 5.081 4.170 0.504 0.000 0.293 58 I C -2.570 173.715 176.117 0.279 0.000 1.020 58 I CA -1.734 59.792 61.300 0.376 0.000 1.088 58 I CB 3.521 41.747 38.000 0.377 0.000 1.267 58 I HN -0.112 8.235 8.210 0.227 0.000 0.430 59 V N 5.020 125.092 119.914 0.263 0.000 2.851 59 V HA 0.665 5.091 4.120 0.258 -0.152 0.307 59 V C -2.836 173.396 176.094 0.229 0.000 1.129 59 V CA -2.508 59.937 62.300 0.241 0.000 0.932 59 V CB 3.977 35.892 31.823 0.153 0.000 1.024 59 V HN -0.318 8.030 8.190 0.265 0.000 0.426 60 V N 7.421 127.449 119.914 0.189 0.000 2.417 60 V HA 0.270 4.438 4.120 0.081 0.000 0.291 60 V C -1.990 174.216 176.094 0.188 0.000 1.024 60 V CA -1.386 60.988 62.300 0.125 0.000 0.861 60 V CB 0.526 32.378 31.823 0.049 0.000 0.985 60 V HN 0.833 9.133 8.190 0.184 0.000 0.436 61 H N 3.619 122.712 119.070 0.038 0.000 3.017 61 H HA 0.538 5.247 4.556 0.036 -0.132 0.346 61 H C -2.172 173.174 175.328 0.029 0.000 1.286 61 H CA -1.869 54.202 56.048 0.038 0.000 1.120 61 H CB 3.432 33.221 29.762 0.046 0.000 1.860 61 H HN -0.074 8.118 8.280 -0.147 0.000 0.542 62 D N -0.414 119.992 120.400 0.011 0.000 2.295 62 D HA 0.252 4.818 4.640 -0.123 0.000 0.248 62 D C 0.788 177.106 176.300 0.030 0.000 1.154 62 D CA -1.882 52.095 54.000 -0.039 0.000 0.857 62 D CB 1.298 42.112 40.800 0.023 0.000 1.117 62 D HN -0.385 8.072 8.370 0.145 0.000 0.468 63 S N 6.786 122.444 115.700 -0.070 0.000 2.383 63 S HA -0.263 4.488 4.470 0.173 -0.177 0.229 63 S C 0.765 175.422 174.600 0.095 0.000 1.030 63 S CA 2.786 61.017 58.200 0.052 0.000 1.002 63 S CB -0.111 63.092 63.200 0.006 0.000 0.829 63 S HN 0.404 8.624 8.310 -0.151 0.000 0.467 64 L N -0.668 120.587 121.223 0.054 0.000 2.017 64 L HA -0.287 4.083 4.340 0.051 0.000 0.208 64 L C 1.420 178.329 176.870 0.066 0.000 1.073 64 L CA 2.480 57.351 54.840 0.052 0.000 0.745 64 L CB -0.168 41.909 42.059 0.030 0.000 0.894 64 L HN -0.342 8.176 8.230 0.025 -0.273 0.432 65 L N -4.200 117.068 121.223 0.075 0.000 2.072 65 L HA -0.169 4.205 4.340 0.057 0.000 0.205 65 L C 0.631 177.559 176.870 0.097 0.000 1.079 65 L CA 0.972 55.858 54.840 0.076 0.000 0.752 65 L CB 0.604 42.708 42.059 0.074 0.000 0.906 65 L HN -0.767 7.506 8.230 0.071 0.000 0.436 66 I N -5.196 115.470 120.570 0.159 0.000 2.722 66 I HA 0.167 4.402 4.170 0.108 0.000 0.292 66 I C -2.271 174.006 176.117 0.266 0.000 1.267 66 I CA -1.927 59.466 61.300 0.155 0.000 1.036 66 I CB 3.573 41.621 38.000 0.079 0.000 1.281 66 I HN -0.017 8.205 8.210 0.202 0.110 0.423 67 S N 8.250 124.077 115.700 0.212 0.000 2.672 67 S HA 0.365 5.084 4.470 0.414 0.000 0.276 67 S C -0.721 174.016 174.600 0.228 0.000 1.207 67 S CA -2.494 55.895 58.200 0.315 0.000 1.002 67 S CB 0.968 64.370 63.200 0.336 0.000 0.998 67 S HN 0.057 8.461 8.310 0.156 0.000 0.542 68 P HA -0.137 4.423 4.420 0.234 0.000 0.218 68 P C 0.778 178.132 177.300 0.090 0.000 1.148 68 P CA 1.981 65.189 63.100 0.179 0.000 0.822 68 P CB 0.037 31.747 31.700 0.018 0.000 0.784 69 F N -3.327 116.705 119.950 0.137 0.000 2.161 69 F HA -0.396 4.205 4.527 0.124 0.000 0.300 69 F C 2.315 178.145 175.800 0.049 0.000 1.089 69 F CA 4.115 62.173 58.000 0.097 0.000 1.282 69 F CB -0.799 38.237 39.000 0.061 0.000 1.010 69 F HN -0.472 7.965 8.300 0.268 0.025 0.485 70 Q N -0.321 119.592 119.800 0.187 0.000 2.084 70 Q HA -0.302 4.083 4.340 0.075 0.000 0.202 70 Q C 2.267 178.239 176.000 -0.046 0.000 0.978 70 Q CA 2.988 58.825 55.803 0.056 0.000 0.844 70 Q CB -0.918 27.831 28.738 0.019 0.000 0.898 70 Q HN -0.496 7.898 8.270 0.221 0.009 0.426 71 I N -0.473 120.011 120.570 -0.144 0.000 2.226 71 I HA -0.627 3.355 4.170 -0.314 0.000 0.245 71 I C 1.816 177.767 176.117 -0.278 0.000 1.100 71 I CA 4.128 65.225 61.300 -0.339 0.000 1.374 71 I CB -0.338 37.250 38.000 -0.687 0.000 1.057 71 I HN -0.759 7.301 8.210 -0.122 0.077 0.413 72 A N -0.717 122.061 122.820 -0.070 0.000 1.898 72 A HA -0.319 4.017 4.320 0.026 0.000 0.216 72 A C 2.018 179.620 177.584 0.028 0.000 1.181 72 A CA 3.421 55.494 52.037 0.060 0.000 0.620 72 A CB -0.763 18.361 19.000 0.206 0.000 0.819 72 A HN 0.160 8.341 8.150 0.051 0.000 0.442 73 K N -1.648 118.779 120.400 0.045 0.000 2.097 73 K HA -0.230 4.270 4.320 0.054 -0.148 0.206 73 K C 2.258 178.853 176.600 -0.008 0.000 1.049 73 K CA 2.615 58.926 56.287 0.039 0.000 0.933 73 K CB -0.253 32.283 32.500 0.059 0.000 0.717 73 K HN 0.121 8.306 8.250 0.067 0.105 0.442 74 A N -0.757 122.034 122.820 -0.048 0.000 1.902 74 A HA -0.213 4.076 4.320 -0.052 0.000 0.217 74 A C 2.412 179.951 177.584 -0.074 0.000 1.181 74 A CA 2.949 54.943 52.037 -0.072 0.000 0.623 74 A CB -0.877 18.053 19.000 -0.117 0.000 0.818 74 A HN -0.226 7.807 8.150 -0.060 0.081 0.443 75 L N -2.915 118.255 121.223 -0.088 0.000 2.093 75 L HA -0.450 3.839 4.340 -0.085 0.000 0.208 75 L C 2.142 178.992 176.870 -0.033 0.000 1.085 75 L CA 2.731 57.528 54.840 -0.073 0.000 0.755 75 L CB -0.469 41.542 42.059 -0.079 0.000 0.904 75 L HN -0.589 7.578 8.230 -0.106 0.000 0.435 76 N N -0.400 118.292 118.700 -0.013 0.000 2.166 76 N HA -0.334 4.410 4.740 0.007 0.000 0.186 76 N C 2.928 178.435 175.510 -0.004 0.000 1.019 76 N CA 2.925 55.977 53.050 0.004 0.000 0.856 76 N CB -0.235 38.265 38.487 0.022 0.000 0.993 76 N HN -0.219 8.051 8.380 -0.012 0.103 0.426 77 E N 1.089 121.282 120.200 -0.012 0.000 2.097 77 E HA -0.308 4.038 4.350 -0.007 0.000 0.196 77 E C 0.852 177.442 176.600 -0.016 0.000 1.000 77 E CA 2.545 58.937 56.400 -0.014 0.000 0.804 77 E CB -0.292 29.395 29.700 -0.021 0.000 0.740 77 E HN -0.244 8.005 8.360 -0.017 0.101 0.454 78 A N -3.129 119.677 122.820 -0.024 0.000 2.167 78 A HA -0.092 4.215 4.320 -0.022 0.000 0.214 78 A C -0.618 176.956 177.584 -0.017 0.000 1.151 78 A CA -0.185 51.837 52.037 -0.024 0.000 0.735 78 A CB 0.205 19.185 19.000 -0.034 0.000 0.802 78 A HN -0.460 7.669 8.150 -0.031 0.003 0.467 79 R N -5.071 115.422 120.500 -0.012 0.000 3.322 79 R HA -0.372 4.030 4.340 -0.001 -0.062 0.266 79 R C -0.988 175.308 176.300 -0.007 0.000 1.072 79 R CA 0.712 56.808 56.100 -0.006 0.000 0.715 79 R CB -2.503 27.793 30.300 -0.006 0.000 1.199 79 R HN -0.235 7.804 8.270 -0.012 0.223 0.421 80 L N -2.214 119.004 121.223 -0.008 0.000 2.728 80 L HA 0.202 4.538 4.340 -0.008 0.000 0.238 80 L C -1.185 175.687 176.870 0.004 0.000 1.143 80 L CA -1.095 53.741 54.840 -0.007 0.000 0.937 80 L CB 0.751 42.800 42.059 -0.017 0.000 1.225 80 L HN -0.656 7.568 8.230 -0.010 0.000 0.507 81 E N -3.859 116.347 120.200 0.010 0.000 5.940 81 E HA -0.464 3.902 4.350 0.026 0.000 0.304 81 E C -1.963 174.659 176.600 0.036 0.000 1.429 81 E CA 0.636 57.050 56.400 0.022 0.000 1.225 81 E CB -0.713 28.997 29.700 0.017 0.000 0.904 81 E HN 0.109 8.405 8.360 0.007 0.069 0.317 82 A N 4.208 127.060 122.820 0.053 0.000 2.371 82 A HA 0.707 5.299 4.320 0.096 -0.215 0.311 82 A C -1.545 176.103 177.584 0.107 0.000 1.068 82 A CA -1.710 50.382 52.037 0.093 0.000 0.744 82 A CB 3.494 22.551 19.000 0.096 0.000 1.239 82 A HN 0.193 8.373 8.150 0.050 0.000 0.435 83 N N 0.916 119.684 118.700 0.113 0.000 2.308 83 N HA 0.287 5.055 4.740 0.047 0.000 0.283 83 N C -2.082 173.410 175.510 -0.031 0.000 1.105 83 N CA -0.652 52.428 53.050 0.049 0.000 0.840 83 N CB 3.803 42.309 38.487 0.032 0.000 1.633 83 N HN -0.099 8.362 8.380 0.135 0.000 0.476 84 V N 2.701 122.520 119.914 -0.159 0.000 2.389 84 V HA 0.208 4.217 4.120 -0.552 -0.221 0.264 84 V C 0.679 176.651 176.094 -0.203 0.000 1.049 84 V CA -0.446 61.632 62.300 -0.371 0.000 0.932 84 V CB -0.296 31.214 31.823 -0.521 0.000 1.011 84 V HN 0.289 8.405 8.190 -0.123 0.000 0.475 85 R N 7.315 127.728 120.500 -0.145 0.000 2.375 85 R HA -0.422 3.902 4.340 -0.026 0.000 0.294 85 R C -1.048 175.228 176.300 -0.040 0.000 1.050 85 R CA 0.613 56.679 56.100 -0.058 0.000 0.957 85 R CB -1.086 29.187 30.300 -0.044 0.000 2.594 85 R HN -0.059 8.112 8.270 -0.165 0.000 0.518 86 V N 0.847 120.750 119.914 -0.018 0.000 2.521 86 V HA 0.137 4.256 4.120 -0.001 0.000 0.286 86 V C 0.102 176.198 176.094 0.004 0.000 1.034 86 V CA 0.344 62.644 62.300 -0.000 0.000 1.045 86 V CB 0.284 32.116 31.823 0.015 0.000 0.974 86 V HN -0.075 8.266 8.190 -0.014 -0.159 0.480 87 N N 6.833 125.537 118.700 0.008 0.000 2.280 87 N HA 0.004 4.748 4.740 0.006 0.000 0.192 87 N C 0.479 175.998 175.510 0.015 0.000 1.109 87 N CA -0.908 52.148 53.050 0.009 0.000 0.855 87 N CB 0.281 38.774 38.487 0.009 0.000 0.974 87 N HN 0.412 8.798 8.380 0.010 0.000 0.482 88 G N 0.121 108.935 108.800 0.023 0.000 2.611 88 G HA2 -0.312 3.676 3.960 0.046 0.000 0.301 88 G HA3 -0.312 3.664 3.960 0.026 0.000 0.301 88 G C -0.749 174.161 174.900 0.018 0.000 1.233 88 G CA 0.588 45.706 45.100 0.030 0.000 0.993 88 G HN -0.308 7.926 8.290 0.026 0.071 0.553 89 E N -1.566 118.635 120.200 0.002 0.000 2.461 89 E HA -0.013 4.338 4.350 0.001 0.000 0.185 89 E C -1.400 175.192 176.600 -0.014 0.000 0.942 89 E CA -0.068 56.326 56.400 -0.010 0.000 1.434 89 E CB 0.781 30.459 29.700 -0.036 0.000 1.899 89 E HN 0.066 8.427 8.360 0.002 0.000 0.862 90 T N 2.258 116.801 114.554 -0.019 0.000 2.898 90 T HA -0.274 4.061 4.350 -0.025 0.000 0.464 90 T C -1.148 173.537 174.700 -0.026 0.000 0.778 90 T CA 0.582 62.671 62.100 -0.018 0.000 2.398 90 T CB -0.468 68.402 68.868 0.004 0.000 1.647 90 T HN -0.215 8.016 8.240 -0.014 0.000 0.549 91 S N 0.639 116.281 115.700 -0.096 0.000 2.564 91 S HA -0.053 4.376 4.470 -0.068 0.000 0.278 91 S C 1.329 175.823 174.600 -0.177 0.000 1.333 91 S CA -0.165 57.929 58.200 -0.177 0.000 1.048 91 S CB 0.810 63.790 63.200 -0.367 0.000 0.900 91 S HN -0.398 7.844 8.310 -0.114 0.000 0.505 92 F N 4.065 123.984 119.950 -0.053 0.000 2.102 92 F HA -0.150 4.359 4.527 -0.030 0.000 0.298 92 F C 0.534 176.313 175.800 -0.035 0.000 1.105 92 F CA 1.832 59.809 58.000 -0.038 0.000 1.239 92 F CB -0.198 38.781 39.000 -0.035 0.000 0.991 92 F HN 0.130 8.551 8.300 0.203 0.000 0.474 93 K N -4.372 115.304 120.400 -1.206 0.000 2.563 93 K HA -0.029 4.100 4.320 -0.318 0.000 0.189 93 K C -1.482 174.688 176.600 -0.717 0.000 1.803 93 K CA 0.017 55.929 56.287 -0.625 0.000 1.139 93 K CB 1.188 33.605 32.500 -0.140 0.000 1.648 93 K HN -0.489 6.039 8.250 -2.870 0.000 0.583 94 N N 1.136 119.093 118.700 -1.239 0.000 2.439 94 N HA -0.052 4.444 4.740 -0.407 0.000 0.243 94 N C -0.938 174.254 175.510 -0.531 0.000 1.088 94 N CA 0.543 53.198 53.050 -0.659 0.000 0.940 94 N CB -0.310 37.870 38.487 -0.511 0.000 1.180 94 N HN -0.313 6.578 8.380 -2.481 0.000 0.505 95 K N 6.679 126.859 120.400 -0.366 0.000 2.950 95 K HA 0.105 4.082 4.320 -0.571 0.000 0.199 95 K C -1.188 175.364 176.600 -0.080 0.000 1.144 95 K CA -0.623 55.467 56.287 -0.330 0.000 0.983 95 K CB 0.702 33.088 32.500 -0.190 0.000 1.187 95 K HN 0.164 8.251 8.250 -0.272 0.000 0.595 96 W N 0.000 121.261 121.300 -0.065 0.000 2.388 96 W HA 0.000 4.640 4.660 -0.034 0.000 0.303 96 W CA 0.000 57.320 57.345 -0.042 0.000 1.226 96 W CB 0.000 29.440 29.460 -0.033 0.000 1.126 96 W HN 0.000 7.799 8.180 -0.635 0.000 0.535