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 1tce_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEQLRGEPWF HGKLSRREAE ALLQLNGDFL VRESTTTPGQ YVLTGSQSGQ DATA SEQUENCE PKHLLLVDPE GVVRTKDHRF ESVSHLISYH MDNHLPIISA GSELCLQQPV DATA SEQUENCE ERKLLEH 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 A HA 0.000 4.257 4.320 -0.105 0.000 0.244 1 A C 0.000 177.546 177.584 -0.064 0.000 1.274 1 A CA 0.000 51.987 52.037 -0.083 0.000 0.836 1 A CB 0.000 18.966 19.000 -0.057 0.000 0.831 2 E N -0.097 120.060 120.200 -0.073 0.000 2.428 2 E HA 0.134 4.465 4.350 -0.030 0.000 0.307 2 E C -1.185 175.392 176.600 -0.038 0.000 0.902 2 E CA -0.037 56.338 56.400 -0.042 0.000 0.799 2 E CB 2.586 32.269 29.700 -0.028 0.000 1.351 2 E HN -0.190 7.985 8.360 -0.100 0.125 0.392 3 Q N 0.902 120.688 119.800 -0.024 0.000 0.547 3 Q HA -0.411 3.942 4.340 0.022 0.000 0.357 3 Q C 0.489 176.476 176.000 -0.021 0.000 1.078 3 Q CA 1.228 57.032 55.803 0.002 0.000 0.304 3 Q CB 0.024 28.780 28.738 0.030 0.000 5.529 3 Q HN 0.586 8.846 8.270 -0.017 0.000 0.345 4 L N -1.214 120.047 121.223 0.063 0.000 2.129 4 L HA -0.316 4.100 4.340 0.125 0.000 0.212 4 L C 2.420 179.398 176.870 0.180 0.000 1.087 4 L CA 3.661 58.643 54.840 0.237 0.000 0.757 4 L CB -0.820 41.468 42.059 0.381 0.000 0.896 4 L HN 0.360 8.641 8.230 0.086 0.000 0.434 5 R N -2.680 117.858 120.500 0.063 0.000 2.119 5 R HA -0.302 4.217 4.340 -0.030 -0.198 0.246 5 R C 0.851 177.061 176.300 -0.151 0.000 1.146 5 R CA 2.836 58.916 56.100 -0.033 0.000 0.962 5 R CB 0.082 30.378 30.300 -0.006 0.000 0.863 5 R HN -0.202 8.090 8.270 0.076 0.024 0.442 6 G N -6.321 102.389 108.800 -0.150 0.000 4.773 6 G HA2 0.166 3.973 3.960 -0.255 0.000 0.269 6 G HA3 0.166 4.105 3.960 -0.154 -0.072 0.269 6 G C -1.598 173.160 174.900 -0.237 0.000 0.992 6 G CA -0.636 44.343 45.100 -0.200 0.000 0.775 6 G HN -0.463 7.759 8.290 -0.109 0.003 0.471 7 E N 1.506 121.517 120.200 -0.315 0.000 2.442 7 E HA -0.057 4.105 4.350 -0.314 0.000 0.260 7 E C -1.239 175.088 176.600 -0.455 0.000 1.148 7 E CA -0.173 55.940 56.400 -0.478 0.000 0.976 7 E CB 0.240 29.340 29.700 -1.001 0.000 0.967 7 E HN -0.540 7.546 8.360 -0.278 0.106 0.454 8 P HA -0.020 4.311 4.420 -0.147 0.000 0.229 8 P C -0.534 176.736 177.300 -0.050 0.000 1.160 8 P CA 1.724 64.735 63.100 -0.148 0.000 0.777 8 P CB 0.275 31.983 31.700 0.014 0.000 0.814 9 W N -6.689 114.692 121.300 0.135 0.000 2.873 9 W HA 0.212 4.973 4.660 0.168 0.000 0.282 9 W C -1.549 175.187 176.519 0.362 0.000 1.118 9 W CA -0.954 56.527 57.345 0.227 0.000 1.480 9 W CB 0.749 30.412 29.460 0.338 0.000 0.954 9 W HN -0.344 7.180 8.180 -1.016 0.046 0.591 10 F N 2.943 122.697 119.950 -0.327 0.000 2.494 10 F HA 0.024 4.967 4.527 0.486 -0.125 0.369 10 F C -0.553 175.233 175.800 -0.023 0.000 1.098 10 F CA -2.355 55.608 58.000 -0.061 0.000 1.154 10 F CB -0.344 38.341 39.000 -0.525 0.000 1.103 10 F HN -0.689 7.016 8.300 -0.992 0.000 0.549 11 H N 8.146 127.448 119.070 0.386 0.000 2.465 11 H HA -0.016 4.512 4.556 -0.046 0.000 0.289 11 H C 0.322 175.536 175.328 -0.190 0.000 1.022 11 H CA 2.341 58.416 56.048 0.045 0.000 1.340 11 H CB 2.476 32.322 29.762 0.140 0.000 1.437 11 H HN 0.013 8.887 8.280 0.989 0.000 0.539 12 G N -2.259 106.518 108.800 -0.038 0.000 2.483 12 G HA2 -0.327 3.371 3.960 -0.436 0.000 0.521 12 G HA3 -0.327 3.456 3.960 -0.296 0.000 0.521 12 G C -2.640 172.362 174.900 0.169 0.000 1.278 12 G CA -0.726 44.265 45.100 -0.181 0.000 0.965 12 G HN -0.892 7.737 8.290 0.565 0.000 0.504 13 K N 1.477 121.932 120.400 0.092 0.000 2.255 13 K HA -0.331 4.049 4.320 0.100 0.000 0.269 13 K C -0.633 176.018 176.600 0.085 0.000 1.158 13 K CA 0.841 57.179 56.287 0.085 0.000 1.155 13 K CB -0.590 31.933 32.500 0.038 0.000 0.889 13 K HN 0.123 8.391 8.250 0.030 0.000 0.440 14 L N 5.106 126.396 121.223 0.112 0.000 2.335 14 L HA 0.260 4.646 4.340 0.077 0.000 0.268 14 L C -0.685 176.222 176.870 0.062 0.000 1.016 14 L CA -1.422 53.472 54.840 0.090 0.000 0.805 14 L CB 3.304 45.429 42.059 0.110 0.000 1.311 14 L HN -0.148 8.165 8.230 0.138 0.000 0.456 15 S N -0.935 114.792 115.700 0.046 0.000 2.767 15 S HA 0.274 4.759 4.470 0.024 0.000 0.300 15 S C 0.891 175.509 174.600 0.031 0.000 1.123 15 S CA -1.308 56.910 58.200 0.029 0.000 0.992 15 S CB 1.563 64.775 63.200 0.020 0.000 1.138 15 S HN 0.109 8.445 8.310 0.044 0.000 0.550 16 R N 0.990 121.495 120.500 0.010 0.000 2.193 16 R HA -0.159 4.192 4.340 0.019 0.000 0.213 16 R C 2.358 178.675 176.300 0.027 0.000 1.055 16 R CA 2.705 58.807 56.100 0.004 0.000 0.995 16 R CB 0.022 30.296 30.300 -0.043 0.000 0.893 16 R HN 0.685 8.954 8.270 -0.000 0.000 0.459 17 R N -1.172 119.340 120.500 0.019 0.000 2.090 17 R HA -0.126 4.227 4.340 0.022 0.000 0.219 17 R C 1.811 178.123 176.300 0.020 0.000 1.100 17 R CA 3.128 59.239 56.100 0.019 0.000 0.991 17 R CB -0.209 30.098 30.300 0.012 0.000 0.893 17 R HN 0.152 8.399 8.270 0.014 0.031 0.443 18 E N -0.729 119.482 120.200 0.018 0.000 2.028 18 E HA -0.230 4.124 4.350 0.007 0.000 0.190 18 E C 1.422 178.020 176.600 -0.003 0.000 0.984 18 E CA 3.202 59.608 56.400 0.010 0.000 0.800 18 E CB -0.397 29.313 29.700 0.016 0.000 0.758 18 E HN 0.222 8.594 8.360 0.020 0.000 0.448 19 A N -1.536 121.292 122.820 0.013 0.000 1.873 19 A HA -0.312 3.970 4.320 -0.064 0.000 0.218 19 A C 2.239 179.832 177.584 0.014 0.000 1.193 19 A CA 3.213 55.254 52.037 0.008 0.000 0.629 19 A CB -0.775 18.280 19.000 0.092 0.000 0.826 19 A HN -0.431 7.738 8.150 0.032 0.000 0.447 20 E N -2.263 117.971 120.200 0.057 0.000 2.204 20 E HA -0.307 4.069 4.350 0.043 0.000 0.195 20 E C 2.434 179.040 176.600 0.011 0.000 0.990 20 E CA 2.381 58.810 56.400 0.048 0.000 0.821 20 E CB -0.132 29.612 29.700 0.073 0.000 0.750 20 E HN -0.444 7.961 8.360 0.076 0.000 0.477 21 A N -1.519 121.303 122.820 0.004 0.000 2.015 21 A HA -0.186 4.134 4.320 0.000 0.000 0.219 21 A C 1.246 178.817 177.584 -0.020 0.000 1.163 21 A CA 2.259 54.293 52.037 -0.005 0.000 0.646 21 A CB -0.528 18.471 19.000 -0.001 0.000 0.806 21 A HN -0.747 7.275 8.150 0.009 0.133 0.448 22 L N -4.739 116.457 121.223 -0.045 0.000 2.217 22 L HA -0.166 4.145 4.340 -0.049 0.000 0.211 22 L C -0.003 176.834 176.870 -0.055 0.000 1.107 22 L CA 1.021 55.820 54.840 -0.070 0.000 0.783 22 L CB 0.186 42.146 42.059 -0.165 0.000 0.919 22 L HN -0.545 7.515 8.230 -0.048 0.140 0.442 23 L N -3.236 117.961 121.223 -0.043 0.000 2.448 23 L HA -0.124 4.190 4.340 -0.043 0.000 0.278 23 L C -0.196 176.660 176.870 -0.022 0.000 1.201 23 L CA -0.018 54.801 54.840 -0.035 0.000 1.036 23 L CB -2.239 39.802 42.059 -0.030 0.000 1.325 23 L HN -0.833 7.240 8.230 -0.036 0.135 0.441 24 Q N 1.273 121.060 119.800 -0.022 0.000 2.297 24 Q HA -0.087 4.247 4.340 -0.009 0.000 0.203 24 Q C 0.118 176.111 176.000 -0.011 0.000 0.931 24 Q CA 0.905 56.700 55.803 -0.013 0.000 0.885 24 Q CB 1.419 30.150 28.738 -0.011 0.000 0.991 24 Q HN -0.215 8.018 8.270 -0.030 0.020 0.498 25 L N -1.812 119.402 121.223 -0.014 0.000 2.354 25 L HA 0.225 4.562 4.340 -0.005 0.000 0.269 25 L C -1.119 175.747 176.870 -0.008 0.000 1.005 25 L CA -1.584 53.251 54.840 -0.008 0.000 0.819 25 L CB 1.772 43.827 42.059 -0.006 0.000 1.311 25 L HN -0.469 7.749 8.230 -0.021 0.000 0.423 26 N N 2.753 121.450 118.700 -0.005 0.000 2.400 26 N HA -0.127 4.609 4.740 -0.008 0.000 0.278 26 N C -0.376 175.134 175.510 0.000 0.000 1.247 26 N CA 1.213 54.260 53.050 -0.005 0.000 0.970 26 N CB -1.126 37.356 38.487 -0.007 0.000 1.312 26 N HN 0.505 8.883 8.380 -0.003 0.000 0.488 27 G N 2.739 111.546 108.800 0.012 0.000 3.259 27 G HA2 -0.194 3.838 3.960 0.036 0.000 0.217 27 G HA3 -0.194 3.997 3.960 0.029 -0.214 0.217 27 G C -1.045 173.915 174.900 0.100 0.000 0.993 27 G CA -0.265 44.860 45.100 0.042 0.000 0.836 27 G HN -0.052 8.244 8.290 0.009 0.000 0.514 28 D N 4.117 124.527 120.400 0.016 0.000 2.372 28 D HA 0.778 5.531 4.640 -0.233 -0.253 0.243 28 D C -0.971 175.317 176.300 -0.020 0.000 1.121 28 D CA 2.200 56.139 54.000 -0.101 0.000 0.898 28 D CB 1.337 42.072 40.800 -0.108 0.000 1.202 28 D HN -0.662 7.707 8.370 -0.001 0.000 0.428 29 F N -1.962 117.995 119.950 0.011 0.000 2.715 29 F HA 0.653 5.324 4.527 -0.035 -0.165 0.318 29 F C -2.742 173.109 175.800 0.086 0.000 1.141 29 F CA -2.299 55.700 58.000 -0.001 0.000 0.950 29 F CB 3.091 42.063 39.000 -0.047 0.000 1.374 29 F HN -0.231 7.452 8.300 -1.029 0.000 0.477 30 L N -6.493 114.968 121.223 0.396 0.000 2.789 30 L HA 0.357 5.180 4.340 0.651 -0.093 0.258 30 L C -2.867 174.261 176.870 0.430 0.000 0.966 30 L CA 0.184 55.296 54.840 0.453 0.000 0.916 30 L CB 2.627 44.825 42.059 0.232 0.000 1.475 30 L HN -0.186 8.262 8.230 0.364 0.000 0.418 31 V N 0.548 120.830 119.914 0.613 0.000 2.630 31 V HA 0.926 5.443 4.120 0.310 -0.211 0.305 31 V C -1.108 175.325 176.094 0.565 0.000 1.046 31 V CA -1.968 60.614 62.300 0.470 0.000 0.934 31 V CB 3.767 35.855 31.823 0.441 0.000 1.003 31 V HN -0.259 8.461 8.190 0.883 0.000 0.451 32 R N 2.785 123.534 120.500 0.416 0.000 2.846 32 R HA 0.506 5.399 4.340 0.789 -0.080 0.263 32 R C -2.503 173.922 176.300 0.210 0.000 1.080 32 R CA -2.434 53.938 56.100 0.453 0.000 0.961 32 R CB 3.093 33.573 30.300 0.301 0.000 1.231 32 R HN 0.246 8.707 8.270 0.318 0.000 0.465 33 E N 0.272 120.550 120.200 0.129 0.000 2.134 33 E HA 0.273 4.550 4.350 -0.394 -0.164 0.278 33 E C -0.664 175.907 176.600 -0.049 0.000 0.959 33 E CA -1.636 54.684 56.400 -0.132 0.000 0.783 33 E CB 1.593 31.223 29.700 -0.117 0.000 1.095 33 E HN -0.049 8.444 8.360 0.220 0.000 0.399 34 S N 6.599 122.260 115.700 -0.065 0.000 2.670 34 S HA -0.183 4.290 4.470 0.006 0.000 0.308 34 S C 1.144 175.732 174.600 -0.021 0.000 1.232 34 S CA 0.719 58.908 58.200 -0.018 0.000 1.126 34 S CB 0.681 63.874 63.200 -0.012 0.000 0.897 34 S HN -0.049 8.191 8.310 -0.117 0.000 0.508 35 T N 6.258 120.809 114.554 -0.006 0.000 2.674 35 T HA -0.234 4.112 4.350 -0.008 0.000 0.265 35 T C 1.620 176.314 174.700 -0.009 0.000 1.039 35 T CA 3.400 65.496 62.100 -0.006 0.000 1.150 35 T CB -0.367 68.501 68.868 0.001 0.000 0.864 35 T HN 0.049 8.290 8.240 0.003 0.000 0.427 36 T N 2.241 116.789 114.554 -0.009 0.000 2.867 36 T HA -0.099 4.247 4.350 -0.007 0.000 0.268 36 T C 0.184 174.880 174.700 -0.008 0.000 1.057 36 T CA 2.694 64.789 62.100 -0.009 0.000 1.136 36 T CB -0.271 68.591 68.868 -0.010 0.000 0.874 36 T HN 0.269 8.503 8.240 -0.010 0.000 0.466 37 T N 4.537 119.086 114.554 -0.009 0.000 3.029 37 T HA 0.420 4.768 4.350 -0.003 0.000 0.346 37 T C -2.463 172.228 174.700 -0.016 0.000 1.211 37 T CA -2.895 59.201 62.100 -0.007 0.000 1.009 37 T CB 0.287 69.154 68.868 -0.000 0.000 1.084 37 T HN -0.636 7.489 8.240 -0.010 0.108 0.536 38 P HA -0.047 4.354 4.420 -0.033 0.000 0.270 38 P C 0.310 177.601 177.300 -0.016 0.000 1.242 38 P CA 0.028 63.116 63.100 -0.020 0.000 0.768 38 P CB 0.068 31.761 31.700 -0.012 0.000 0.820 39 G N 3.406 112.186 108.800 -0.032 0.000 2.173 39 G HA2 -0.386 3.576 3.960 0.004 0.000 0.174 39 G HA3 -0.386 3.584 3.960 0.018 0.000 0.174 39 G C -1.643 173.265 174.900 0.014 0.000 1.025 39 G CA -0.132 44.967 45.100 -0.001 0.000 0.706 39 G HN 0.374 8.626 8.290 -0.064 0.000 0.499 40 Q N -2.954 116.817 119.800 -0.049 0.000 2.456 40 Q HA 0.306 4.710 4.340 0.107 0.000 0.284 40 Q C -2.262 173.672 176.000 -0.109 0.000 1.061 40 Q CA -1.761 54.048 55.803 0.010 0.000 0.799 40 Q CB 3.711 32.459 28.738 0.018 0.000 1.445 40 Q HN -0.536 7.664 8.270 -0.116 0.000 0.411 41 Y N 0.311 120.628 120.300 0.028 0.000 2.630 41 Y HA 0.856 5.588 4.550 0.030 -0.163 0.337 41 Y C -0.526 175.394 175.900 0.032 0.000 1.051 41 Y CA -1.137 56.972 58.100 0.015 0.000 1.121 41 Y CB 3.986 42.425 38.460 -0.035 0.000 1.299 41 Y HN 0.254 8.682 8.280 0.246 0.000 0.498 42 V N -3.023 117.022 119.914 0.218 0.000 3.188 42 V HA 0.579 4.996 4.120 0.136 -0.214 0.305 42 V C -1.974 174.212 176.094 0.153 0.000 1.232 42 V CA -1.538 60.858 62.300 0.161 0.000 1.043 42 V CB 5.160 37.076 31.823 0.154 0.000 1.068 42 V HN 0.285 8.636 8.190 0.268 0.000 0.439 43 L N 3.478 124.762 121.223 0.102 0.000 2.388 43 L HA 0.661 5.237 4.340 0.104 -0.173 0.267 43 L C -1.143 175.729 176.870 0.002 0.000 0.995 43 L CA -0.963 53.910 54.840 0.054 0.000 0.864 43 L CB 2.987 45.022 42.059 -0.039 0.000 1.216 43 L HN 0.305 8.674 8.230 0.099 -0.080 0.430 44 T N 9.798 124.362 114.554 0.016 0.000 3.162 44 T HA 0.297 4.518 4.350 -0.482 -0.160 0.316 44 T C -0.340 174.300 174.700 -0.100 0.000 1.182 44 T CA -0.159 61.832 62.100 -0.181 0.000 1.015 44 T CB -0.918 67.913 68.868 -0.061 0.000 1.089 44 T HN 0.150 8.452 8.240 0.103 0.000 0.646 45 G N 3.904 112.639 108.800 -0.109 0.000 2.513 45 G HA2 0.459 4.609 3.960 0.060 0.000 0.317 45 G HA3 0.459 4.453 3.960 0.057 0.000 0.317 45 G C -2.197 172.668 174.900 -0.058 0.000 1.277 45 G CA -1.512 43.590 45.100 0.002 0.000 0.955 45 G HN -0.223 7.963 8.290 -0.174 0.000 0.484 46 S N 2.664 118.348 115.700 -0.026 0.000 2.513 46 S HA 0.075 4.511 4.470 -0.058 0.000 0.276 46 S C -1.059 173.526 174.600 -0.026 0.000 1.254 46 S CA 0.025 58.203 58.200 -0.036 0.000 1.053 46 S CB 1.277 64.463 63.200 -0.024 0.000 0.958 46 S HN -0.089 8.225 8.310 0.005 0.000 0.491 47 Q N 5.052 124.831 119.800 -0.036 0.000 2.394 47 Q HA 0.050 4.366 4.340 -0.040 0.000 0.218 47 Q C -0.772 175.212 176.000 -0.027 0.000 0.907 47 Q CA 0.951 56.731 55.803 -0.037 0.000 0.919 47 Q CB 2.110 30.820 28.738 -0.046 0.000 1.051 47 Q HN -0.009 8.237 8.270 -0.039 0.000 0.538 48 S N -3.147 112.540 115.700 -0.021 0.000 2.949 48 S HA 0.042 4.504 4.470 -0.012 0.000 0.136 48 S C -0.636 173.958 174.600 -0.010 0.000 0.855 48 S CA 0.010 58.202 58.200 -0.014 0.000 0.869 48 S CB 0.080 63.271 63.200 -0.014 0.000 1.577 48 S HN -0.330 7.967 8.310 -0.022 0.000 0.602 49 G N 1.214 110.009 108.800 -0.009 0.000 2.160 49 G HA2 -0.408 3.550 3.960 -0.003 0.000 0.244 49 G HA3 -0.408 3.551 3.960 -0.002 0.000 0.244 49 G C -1.171 173.728 174.900 -0.002 0.000 1.022 49 G CA 0.713 45.810 45.100 -0.004 0.000 0.741 49 G HN -0.046 8.333 8.290 -0.011 -0.096 0.508 50 Q N -0.730 119.065 119.800 -0.007 0.000 3.660 50 Q HA 0.305 4.651 4.340 0.010 0.000 0.194 50 Q C -2.555 173.435 176.000 -0.017 0.000 0.872 50 Q CA -2.941 52.860 55.803 -0.002 0.000 0.756 50 Q CB 1.865 30.602 28.738 -0.002 0.000 1.443 50 Q HN -0.234 8.006 8.270 -0.014 0.021 0.460 51 P HA -0.200 4.150 4.420 -0.118 0.000 0.264 51 P C -1.225 175.997 177.300 -0.130 0.000 1.179 51 P CA 0.122 63.165 63.100 -0.094 0.000 0.763 51 P CB 0.188 31.857 31.700 -0.052 0.000 0.806 52 K N 2.463 122.716 120.400 -0.246 0.000 2.463 52 K HA 0.329 4.639 4.320 -0.017 0.000 0.255 52 K C -1.607 174.826 176.600 -0.278 0.000 0.942 52 K CA -1.693 54.502 56.287 -0.154 0.000 0.814 52 K CB 2.437 34.886 32.500 -0.084 0.000 1.122 52 K HN -0.017 8.068 8.250 -0.275 0.000 0.425 53 H N 4.086 123.160 119.070 0.007 0.000 2.597 53 H HA 0.409 5.231 4.556 0.022 -0.253 0.303 53 H C -0.523 174.812 175.328 0.011 0.000 1.057 53 H CA -1.037 55.020 56.048 0.016 0.000 1.261 53 H CB 0.171 29.946 29.762 0.021 0.000 1.397 53 H HN 0.229 8.668 8.280 0.265 0.000 0.461 54 L N 4.009 125.281 121.223 0.082 0.000 2.329 54 L HA 0.285 4.663 4.340 0.063 0.000 0.279 54 L C -0.951 175.959 176.870 0.067 0.000 1.014 54 L CA -1.566 53.306 54.840 0.054 0.000 0.814 54 L CB 2.630 44.690 42.059 0.002 0.000 1.257 54 L HN -0.311 7.946 8.230 0.045 0.000 0.424 55 L N 1.655 122.919 121.223 0.069 0.000 2.361 55 L HA 0.046 4.675 4.340 0.103 -0.227 0.278 55 L C 0.717 177.637 176.870 0.082 0.000 1.113 55 L CA 0.009 54.900 54.840 0.084 0.000 0.849 55 L CB 0.244 42.346 42.059 0.073 0.000 1.155 55 L HN 0.286 8.552 8.230 0.060 0.000 0.452 56 L N 2.176 123.461 121.223 0.103 0.000 2.275 56 L HA -0.082 4.288 4.340 0.051 0.000 0.215 56 L C -0.491 176.431 176.870 0.087 0.000 1.119 56 L CA 1.773 56.655 54.840 0.070 0.000 0.790 56 L CB 0.430 42.498 42.059 0.016 0.000 0.919 56 L HN 0.436 8.631 8.230 0.142 0.121 0.443 57 V N -6.475 113.507 119.914 0.113 0.000 2.448 57 V HA 0.149 4.318 4.120 0.081 0.000 0.295 57 V C -0.924 175.215 176.094 0.076 0.000 1.025 57 V CA -3.116 59.243 62.300 0.098 0.000 0.859 57 V CB 1.324 33.225 31.823 0.131 0.000 0.988 57 V HN -0.893 7.341 8.190 0.136 0.038 0.431 58 D N 6.202 126.636 120.400 0.056 0.000 2.369 58 D HA 0.097 4.762 4.640 0.042 0.000 0.241 58 D C -0.025 176.297 176.300 0.038 0.000 1.271 58 D CA -0.370 53.655 54.000 0.041 0.000 0.942 58 D CB 0.876 41.692 40.800 0.027 0.000 1.129 58 D HN -0.413 7.870 8.370 0.054 0.119 0.476 59 P HA -0.133 4.304 4.420 0.028 0.000 0.223 59 P C -1.222 176.093 177.300 0.023 0.000 1.144 59 P CA 1.657 64.772 63.100 0.025 0.000 0.783 59 P CB 0.049 31.760 31.700 0.018 0.000 0.771 60 E N -3.617 116.596 120.200 0.022 0.000 2.651 60 E HA 0.099 4.460 4.350 0.018 0.000 0.213 60 E C -0.007 176.607 176.600 0.023 0.000 1.028 60 E CA -1.329 55.082 56.400 0.018 0.000 1.183 60 E CB -1.661 28.045 29.700 0.010 0.000 1.188 60 E HN -0.370 7.949 8.360 0.021 0.053 0.444 61 G N 2.111 110.932 108.800 0.035 0.000 2.354 61 G HA2 -0.394 3.602 3.960 0.061 0.000 0.278 61 G HA3 -0.394 3.592 3.960 0.044 0.000 0.278 61 G C -1.475 173.446 174.900 0.035 0.000 0.953 61 G CA 1.056 46.183 45.100 0.045 0.000 1.346 61 G HN -0.056 8.182 8.290 0.039 0.076 0.467 62 V N 0.494 120.429 119.914 0.035 0.000 2.663 62 V HA 0.261 4.393 4.120 0.018 0.000 0.286 62 V C -2.068 174.046 176.094 0.034 0.000 1.085 62 V CA -1.383 60.930 62.300 0.021 0.000 0.916 62 V CB 1.869 33.693 31.823 0.000 0.000 1.039 62 V HN -0.649 7.660 8.190 0.044 -0.093 0.453 63 V N 10.763 130.710 119.914 0.055 0.000 2.530 63 V HA 0.271 4.620 4.120 0.116 -0.160 0.282 63 V C -0.928 175.220 176.094 0.090 0.000 1.048 63 V CA -0.320 62.054 62.300 0.123 0.000 0.997 63 V CB -0.524 31.410 31.823 0.185 0.000 0.987 63 V HN 0.560 8.779 8.190 0.049 0.000 0.477 64 R N 3.196 123.751 120.500 0.090 0.000 2.826 64 R HA 0.193 4.335 4.340 -0.390 -0.036 0.269 64 R C -1.355 174.958 176.300 0.021 0.000 1.031 64 R CA -1.002 55.036 56.100 -0.103 0.000 0.900 64 R CB 2.289 32.516 30.300 -0.121 0.000 1.318 64 R HN 0.035 8.389 8.270 0.140 0.000 0.447 65 T N -4.618 109.912 114.554 -0.040 0.000 2.604 65 T HA 0.375 4.784 4.350 0.097 0.000 0.267 65 T C 1.097 175.809 174.700 0.021 0.000 0.923 65 T CA -2.559 59.578 62.100 0.062 0.000 1.077 65 T CB 2.472 71.427 68.868 0.145 0.000 1.392 65 T HN -0.129 7.935 8.240 -0.135 0.095 0.531 66 K N 0.425 120.844 120.400 0.030 0.000 2.218 66 K HA -0.249 4.076 4.320 0.008 0.000 0.205 66 K C -0.108 176.496 176.600 0.006 0.000 1.046 66 K CA 2.344 58.639 56.287 0.013 0.000 0.933 66 K CB 0.329 32.836 32.500 0.013 0.000 0.728 66 K HN 0.500 8.779 8.250 0.047 0.000 0.454 67 D N -3.744 116.665 120.400 0.015 0.000 3.868 67 D HA 0.132 4.763 4.640 -0.015 0.000 0.283 67 D C -2.049 174.287 176.300 0.060 0.000 1.439 67 D CA 0.451 54.460 54.000 0.015 0.000 0.760 67 D CB 0.083 40.899 40.800 0.026 0.000 1.335 67 D HN -0.652 7.703 8.370 0.028 0.032 0.737 68 H N -1.440 117.498 119.070 -0.220 0.000 2.933 68 H HA 0.279 4.635 4.556 -0.333 0.000 0.310 68 H C -2.177 172.818 175.328 -0.555 0.000 1.351 68 H CA -0.515 55.294 56.048 -0.398 0.000 1.137 68 H CB 3.837 33.304 29.762 -0.492 0.000 1.853 68 H HN -0.654 7.597 8.280 -0.049 0.000 0.539 69 R N -1.382 118.590 120.500 -0.880 0.000 2.774 69 R HA 0.348 4.450 4.340 -0.619 -0.134 0.272 69 R C -1.638 174.029 176.300 -1.054 0.000 1.000 69 R CA -0.877 54.764 56.100 -0.765 0.000 0.906 69 R CB 3.661 33.692 30.300 -0.449 0.000 1.227 69 R HN 0.123 7.674 8.270 -1.198 0.000 0.468 70 F N 0.632 120.444 119.950 -0.229 0.000 2.496 70 F HA 0.213 4.476 4.527 -0.441 0.000 0.341 70 F C -0.207 175.532 175.800 -0.101 0.000 1.134 70 F CA -1.176 56.671 58.000 -0.255 0.000 0.968 70 F CB 1.010 39.886 39.000 -0.208 0.000 1.205 70 F HN 0.134 8.285 8.300 -0.248 0.000 0.436 71 E N 3.425 123.717 120.200 0.154 0.000 2.219 71 E HA -0.289 4.097 4.350 0.060 0.000 0.198 71 E C -0.277 176.402 176.600 0.132 0.000 0.998 71 E CA 2.301 58.783 56.400 0.136 0.000 0.818 71 E CB 0.484 30.291 29.700 0.179 0.000 0.741 71 E HN 0.652 9.110 8.360 0.163 0.000 0.477 72 S N -4.932 110.879 115.700 0.184 0.000 2.550 72 S HA 0.146 4.649 4.470 0.055 0.000 0.270 72 S C -0.818 173.816 174.600 0.056 0.000 1.145 72 S CA -1.403 56.856 58.200 0.099 0.000 0.852 72 S CB 1.797 65.052 63.200 0.093 0.000 1.119 72 S HN -0.630 7.815 8.310 0.286 0.036 0.465 73 V N 4.112 123.991 119.914 -0.058 0.000 2.407 73 V HA -0.330 3.672 4.120 -0.195 0.000 0.248 73 V C 1.474 177.498 176.094 -0.117 0.000 1.055 73 V CA 2.967 65.158 62.300 -0.181 0.000 1.049 73 V CB -0.187 31.386 31.823 -0.417 0.000 0.662 73 V HN 0.473 8.613 8.190 -0.082 0.000 0.455 74 S N -1.861 113.888 115.700 0.081 0.000 2.399 74 S HA -0.323 4.445 4.470 0.497 0.000 0.231 74 S C 1.718 176.388 174.600 0.116 0.000 1.022 74 S CA 3.472 61.834 58.200 0.269 0.000 0.983 74 S CB -0.302 63.087 63.200 0.315 0.000 0.803 74 S HN 0.173 8.514 8.310 0.072 0.012 0.480 75 H N 1.374 120.421 119.070 -0.039 0.000 2.457 75 H HA -0.173 4.390 4.556 0.012 0.000 0.294 75 H C 1.762 176.913 175.328 -0.296 0.000 1.064 75 H CA 1.828 57.850 56.048 -0.043 0.000 1.330 75 H CB 0.317 30.115 29.762 0.060 0.000 1.395 75 H HN -0.733 7.526 8.280 0.172 0.124 0.541 76 L N -0.760 120.115 121.223 -0.580 0.000 2.023 76 L HA -0.278 2.154 4.340 -3.180 0.000 0.205 76 L C 1.092 177.460 176.870 -0.835 0.000 1.073 76 L CA 3.224 57.124 54.840 -1.566 0.000 0.745 76 L CB 0.073 41.358 42.059 -1.290 0.000 0.900 76 L HN -0.739 7.130 8.230 -0.342 0.156 0.435 77 I N -2.635 117.554 120.570 -0.635 0.000 2.394 77 I HA -0.429 3.409 4.170 -0.554 0.000 0.251 77 I C 2.305 178.191 176.117 -0.384 0.000 1.136 77 I CA 2.934 63.844 61.300 -0.650 0.000 1.425 77 I CB -1.347 35.874 38.000 -1.299 0.000 1.079 77 I HN -0.489 7.340 8.210 -0.634 0.000 0.425 78 S N -0.660 114.918 115.700 -0.203 0.000 2.470 78 S HA -0.219 4.241 4.470 -0.017 0.000 0.225 78 S C 1.923 176.522 174.600 -0.002 0.000 1.006 78 S CA 2.418 60.608 58.200 -0.017 0.000 0.934 78 S CB 0.006 63.275 63.200 0.115 0.000 0.778 78 S HN -0.361 7.811 8.310 -0.196 0.020 0.517 79 Y N 3.365 123.523 120.300 -0.237 0.000 2.184 79 Y HA -0.422 4.092 4.550 -0.059 0.000 0.290 79 Y C 1.849 177.573 175.900 -0.294 0.000 1.129 79 Y CA 3.704 61.658 58.100 -0.244 0.000 1.144 79 Y CB 0.201 38.472 38.460 -0.314 0.000 0.995 79 Y HN -0.535 7.505 8.280 -0.158 0.145 0.513 80 H N -3.109 115.892 119.070 -0.115 0.000 2.389 80 H HA -0.251 4.197 4.556 -0.180 0.000 0.299 80 H C 2.360 177.581 175.328 -0.178 0.000 1.081 80 H CA 3.553 59.489 56.048 -0.185 0.000 1.345 80 H CB 0.023 29.646 29.762 -0.233 0.000 1.393 80 H HN -0.481 7.432 8.280 -0.611 0.000 0.520 81 M N -2.429 117.130 119.600 -0.068 0.000 2.374 81 M HA -0.145 4.391 4.480 0.094 0.000 0.264 81 M C 1.270 177.572 176.300 0.003 0.000 1.067 81 M CA 2.492 57.797 55.300 0.009 0.000 1.103 81 M CB -0.869 31.737 32.600 0.010 0.000 1.402 81 M HN -0.564 7.654 8.290 -0.119 0.000 0.444 82 D N -1.488 118.861 120.400 -0.086 0.000 2.224 82 D HA -0.135 4.470 4.640 -0.058 0.000 0.205 82 D C 0.346 176.565 176.300 -0.135 0.000 0.965 82 D CA 2.015 55.951 54.000 -0.107 0.000 0.852 82 D CB 0.499 41.211 40.800 -0.146 0.000 0.947 82 D HN -0.365 7.772 8.370 -0.135 0.152 0.494 83 N N -3.934 114.675 118.700 -0.152 0.000 2.240 83 N HA 0.058 4.737 4.740 -0.101 0.000 0.240 83 N C -1.246 174.283 175.510 0.031 0.000 1.277 83 N CA -0.282 52.702 53.050 -0.110 0.000 0.873 83 N CB 1.723 40.094 38.487 -0.194 0.000 1.222 83 N HN -0.823 7.324 8.380 -0.173 0.129 0.507 84 H N -3.808 115.209 119.070 -0.089 0.000 2.822 84 H HA -0.410 4.119 4.556 -0.057 -0.008 0.295 84 H C -1.048 174.245 175.328 -0.058 0.000 1.151 84 H CA 1.029 57.042 56.048 -0.059 0.000 1.151 84 H CB -1.763 27.977 29.762 -0.038 0.000 1.343 84 H HN -0.194 8.046 8.280 0.121 0.113 0.382 85 L N -1.744 119.499 121.223 0.033 0.000 2.421 85 L HA 0.351 4.689 4.340 -0.002 0.000 0.263 85 L C -1.620 175.240 176.870 -0.016 0.000 1.122 85 L CA -2.418 52.431 54.840 0.016 0.000 0.804 85 L CB 0.479 42.557 42.059 0.031 0.000 1.150 85 L HN -0.678 7.535 8.230 0.020 0.029 0.457 86 P HA 0.184 4.630 4.420 -0.226 -0.161 0.279 86 P C -1.018 176.120 177.300 -0.270 0.000 1.282 86 P CA -1.018 61.984 63.100 -0.164 0.000 0.788 86 P CB 1.212 32.847 31.700 -0.107 0.000 1.139 87 I N -1.642 118.694 120.570 -0.391 0.000 3.339 87 I HA -0.095 3.755 4.170 -0.534 0.000 0.285 87 I C -0.823 175.227 176.117 -0.113 0.000 1.201 87 I CA 0.065 61.102 61.300 -0.439 0.000 1.434 87 I CB 1.684 39.362 38.000 -0.537 0.000 1.152 87 I HN -0.533 7.488 8.210 -0.316 0.000 0.443 88 I N -5.212 115.297 120.570 -0.102 0.000 9.182 88 I HA -0.501 3.860 4.170 -0.046 -0.219 0.126 88 I C -1.257 174.847 176.117 -0.021 0.000 1.859 88 I CA 1.081 62.356 61.300 -0.042 0.000 2.053 88 I CB 0.090 38.082 38.000 -0.014 0.000 3.954 88 I HN -0.528 7.598 8.210 -0.140 0.000 0.174 89 S N 1.922 117.615 115.700 -0.011 0.000 6.091 89 S HA 0.091 4.568 4.470 0.011 0.000 0.111 89 S C -1.314 173.288 174.600 0.003 0.000 1.151 89 S CA 0.562 58.763 58.200 0.002 0.000 1.412 89 S CB 0.901 64.101 63.200 0.001 0.000 2.012 89 S HN 0.057 8.359 8.310 -0.014 0.000 0.574 90 A N 0.692 123.512 122.820 0.001 0.000 2.663 90 A HA 0.304 4.625 4.320 0.002 0.000 0.273 90 A C -0.264 177.320 177.584 -0.000 0.000 0.932 90 A CA 0.223 52.262 52.037 0.002 0.000 1.055 90 A CB 0.114 19.118 19.000 0.007 0.000 1.206 90 A HN 0.170 8.318 8.150 -0.002 0.000 0.485 91 G N -0.498 108.299 108.800 -0.005 0.000 2.155 91 G HA2 -0.195 3.760 3.960 -0.008 0.000 0.135 91 G HA3 -0.195 3.763 3.960 -0.004 0.000 0.135 91 G C -1.177 173.716 174.900 -0.011 0.000 1.023 91 G CA -0.322 44.774 45.100 -0.007 0.000 0.688 91 G HN -0.008 8.277 8.290 -0.007 0.000 0.499 92 S N 0.109 115.798 115.700 -0.018 0.000 2.750 92 S HA 0.136 4.591 4.470 -0.025 0.000 0.276 92 S C -1.110 173.463 174.600 -0.045 0.000 1.165 92 S CA -0.576 57.608 58.200 -0.027 0.000 1.047 92 S CB 2.110 65.296 63.200 -0.023 0.000 1.056 92 S HN -0.356 7.943 8.310 -0.018 0.000 0.481 93 E N 7.339 127.508 120.200 -0.050 0.000 1.892 93 E HA -0.069 4.236 4.350 -0.074 0.000 0.271 93 E C -1.263 175.277 176.600 -0.100 0.000 1.146 93 E CA -0.771 55.587 56.400 -0.070 0.000 1.096 93 E CB -0.487 29.179 29.700 -0.056 0.000 1.155 93 E HN 0.379 8.714 8.360 -0.041 0.000 0.458 94 L N 3.385 124.533 121.223 -0.125 0.000 2.742 94 L HA -0.116 4.152 4.340 -0.120 0.000 0.275 94 L C -0.993 175.754 176.870 -0.206 0.000 1.141 94 L CA 0.302 55.050 54.840 -0.154 0.000 0.987 94 L CB -0.244 41.709 42.059 -0.175 0.000 1.319 94 L HN -0.388 7.735 8.230 -0.118 0.036 0.478 95 C N 3.615 122.815 119.300 -0.167 0.000 2.388 95 C HA 0.169 4.494 4.460 -0.226 0.000 0.362 95 C C -0.948 173.910 174.990 -0.218 0.000 1.266 95 C CA -2.485 56.414 59.018 -0.198 0.000 2.028 95 C CB 1.739 29.385 27.740 -0.157 0.000 2.440 95 C HN -0.311 7.843 8.230 -0.127 0.000 0.547 96 L N 2.524 123.560 121.223 -0.312 0.000 2.360 96 L HA 0.136 4.370 4.340 -0.176 0.000 0.271 96 L C -0.356 176.418 176.870 -0.160 0.000 1.057 96 L CA -0.392 54.237 54.840 -0.352 0.000 0.803 96 L CB 1.229 42.764 42.059 -0.873 0.000 1.207 96 L HN 0.210 8.248 8.230 -0.320 0.000 0.445 97 Q N -1.014 118.935 119.800 0.248 0.000 2.521 97 Q HA 0.215 4.489 4.340 -0.110 0.000 0.215 97 Q C -0.288 175.921 176.000 0.348 0.000 0.750 97 Q CA -0.045 55.839 55.803 0.136 0.000 0.945 97 Q CB 3.855 32.614 28.738 0.034 0.000 1.320 97 Q HN 0.037 8.737 8.270 0.718 0.000 0.501 98 Q N -1.505 118.471 119.800 0.293 0.000 2.271 98 Q HA 0.504 4.926 4.340 0.138 0.000 0.268 98 Q C -2.693 172.887 176.000 -0.699 0.000 1.021 98 Q CA -2.492 53.308 55.803 -0.005 0.000 0.802 98 Q CB 3.752 32.472 28.738 -0.029 0.000 1.282 98 Q HN -0.599 7.845 8.270 0.289 0.000 0.431 99 P HA -0.033 3.102 4.420 -2.142 0.000 0.280 99 P C -1.345 175.757 177.300 -0.330 0.000 1.244 99 P CA -0.404 62.191 63.100 -0.840 0.000 0.784 99 P CB 0.768 32.500 31.700 0.054 0.000 0.913 100 V N 2.659 122.443 119.914 -0.216 0.000 2.190 100 V HA -0.058 4.036 4.120 -0.045 0.000 0.151 100 V C 0.291 176.447 176.094 0.104 0.000 0.855 100 V CA 0.267 62.584 62.300 0.028 0.000 1.290 100 V CB 0.799 32.734 31.823 0.186 0.000 0.772 100 V HN -0.157 7.855 8.190 -0.296 0.000 0.437 101 E N -2.932 117.379 120.200 0.185 0.000 3.127 101 E HA 0.048 4.588 4.350 -0.069 -0.231 0.338 101 E C -1.645 174.793 176.600 -0.271 0.000 1.049 101 E CA -0.294 56.079 56.400 -0.044 0.000 0.864 101 E CB 1.689 31.384 29.700 -0.008 0.000 1.247 101 E HN -0.446 8.236 8.360 0.537 0.000 0.452 102 R N 1.369 121.615 120.500 -0.422 0.000 4.870 102 R HA 0.248 4.397 4.340 -0.318 0.000 0.117 102 R C -0.970 175.164 176.300 -0.277 0.000 0.874 102 R CA 0.113 55.934 56.100 -0.465 0.000 0.913 102 R CB 1.231 31.023 30.300 -0.848 0.000 1.441 102 R HN 0.225 8.299 8.270 -0.327 0.000 0.411 103 K N -1.762 118.463 120.400 -0.292 0.000 4.387 103 K HA -0.335 3.874 4.320 -0.228 -0.026 0.290 103 K C -1.350 175.147 176.600 -0.173 0.000 0.936 103 K CA 1.104 57.264 56.287 -0.211 0.000 0.890 103 K CB -2.138 30.270 32.500 -0.154 0.000 1.617 103 K HN 0.150 8.183 8.250 -0.362 0.000 0.437 104 L N -2.175 118.934 121.223 -0.190 0.000 1.998 104 L HA -0.150 4.120 4.340 -0.117 0.000 0.230 104 L C -0.446 176.336 176.870 -0.147 0.000 1.211 104 L CA 0.633 55.388 54.840 -0.141 0.000 1.390 104 L CB 0.829 42.819 42.059 -0.115 0.000 2.641 104 L HN 0.054 8.139 8.230 -0.242 0.000 0.506 105 L N -0.670 120.435 121.223 -0.197 0.000 2.739 105 L HA 0.006 4.277 4.340 -0.115 0.000 0.175 105 L C -0.525 176.196 176.870 -0.247 0.000 1.140 105 L CA -0.358 54.368 54.840 -0.190 0.000 1.033 105 L CB 0.538 42.474 42.059 -0.206 0.000 1.834 105 L HN -0.553 7.537 8.230 -0.234 0.000 0.498 106 E N -1.633 118.408 120.200 -0.265 0.000 6.822 106 E HA -0.329 3.919 4.350 -0.171 0.000 0.220 106 E C -2.113 174.482 176.600 -0.008 0.000 1.203 106 E CA 1.068 57.331 56.400 -0.228 0.000 1.484 106 E CB -0.776 28.652 29.700 -0.453 0.000 0.945 106 E HN 0.209 8.435 8.360 -0.222 0.000 0.289 107 H N 0.000 119.038 119.070 -0.053 0.000 2.539 107 H HA 0.000 4.542 4.556 -0.023 0.000 0.296 107 H CA 0.000 56.033 56.048 -0.025 0.000 1.023 107 H CB 0.000 29.740 29.762 -0.036 0.000 1.292 107 H HN 0.000 8.288 8.280 0.013 0.000 0.496