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 3a0c_1_A DATA FIRST_RESID 1 DATA SEQUENCE VNSLSSPNSL FTGHSLEVGP SYRLIMQGDc NFVLYDSGKP VWASNTGGLG DATA SEQUENCE SGcRLTLHNN GNLVIYDQSN RVIWQTKTNG KEDHYVLVLQ QDRNVVIYGP DATA SEQUENCE VVWATGSGP 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 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 1 V C 0.000 176.129 176.094 0.059 0.000 1.182 1 V CA 0.000 62.326 62.300 0.043 0.000 1.235 1 V CB 0.000 31.850 31.823 0.045 0.000 1.184 2 N N 0.740 119.478 118.700 0.063 0.000 2.416 2 N HA 0.207 4.945 4.740 -0.003 0.000 0.267 2 N C -0.222 175.339 175.510 0.086 0.000 1.294 2 N CA 0.232 53.330 53.050 0.078 0.000 0.891 2 N CB 1.582 40.116 38.487 0.078 0.000 1.238 2 N HN 0.867 9.247 8.380 -0.000 0.000 0.508 3 S N -0.085 115.665 115.700 0.083 0.000 2.556 3 S HA 0.674 5.142 4.470 -0.003 0.000 0.271 3 S C -1.325 173.327 174.600 0.087 0.000 1.135 3 S CA -0.862 57.392 58.200 0.089 0.000 0.858 3 S CB 2.303 65.550 63.200 0.078 0.000 1.114 3 S HN 0.157 8.467 8.310 -0.000 0.000 0.468 4 L N 2.533 123.811 121.223 0.092 0.000 2.446 4 L HA 0.722 5.060 4.340 -0.003 0.000 0.268 4 L C -0.511 176.409 176.870 0.083 0.000 0.975 4 L CA 0.073 54.960 54.840 0.078 0.000 0.848 4 L CB 1.970 44.068 42.059 0.065 0.000 1.225 4 L HN 1.007 9.237 8.230 -0.000 0.000 0.410 5 S N 2.161 117.908 115.700 0.079 0.000 2.549 5 S HA 0.678 5.146 4.470 -0.003 0.000 0.297 5 S C -0.092 174.574 174.600 0.110 0.000 1.115 5 S CA -0.701 57.558 58.200 0.099 0.000 1.059 5 S CB 1.401 64.646 63.200 0.074 0.000 1.046 5 S HN 0.657 8.967 8.310 -0.000 0.000 0.506 6 S N 3.586 119.390 115.700 0.173 0.000 2.573 6 S HA 0.167 4.635 4.470 -0.003 0.000 0.297 6 S C -1.821 172.911 174.600 0.221 0.000 1.280 6 S CA -0.399 57.926 58.200 0.209 0.000 1.061 6 S CB -0.132 63.269 63.200 0.335 0.000 0.812 6 S HN 0.756 9.066 8.310 -0.000 0.000 0.500 7 P HA 0.269 4.689 4.420 -0.000 0.000 0.263 7 P C -0.506 176.815 177.300 0.035 0.000 1.821 7 P CA -0.442 62.718 63.100 0.099 0.000 1.186 7 P CB 0.037 31.816 31.700 0.133 0.000 1.623 8 N N 0.724 119.447 118.700 0.039 0.000 2.297 8 N HA 0.230 4.968 4.740 -0.003 0.000 0.232 8 N C -0.066 175.397 175.510 -0.078 0.000 1.311 8 N CA 0.622 53.682 53.050 0.017 0.000 0.897 8 N CB 0.373 38.889 38.487 0.047 0.000 1.137 8 N HN 0.028 8.408 8.380 -0.000 0.000 0.449 9 S N -0.174 115.441 115.700 -0.142 0.000 2.595 9 S HA 0.543 5.011 4.470 -0.003 0.000 0.281 9 S C -1.519 172.853 174.600 -0.381 0.000 1.117 9 S CA -0.820 57.154 58.200 -0.378 0.000 0.873 9 S CB 0.504 63.270 63.200 -0.723 0.000 1.108 9 S HN 0.360 8.670 8.310 -0.000 0.000 0.477 10 L N 4.124 125.119 121.223 -0.380 0.000 2.297 10 L HA 0.478 4.817 4.340 -0.003 0.000 0.277 10 L C -0.827 175.832 176.870 -0.351 0.000 1.040 10 L CA -0.532 54.206 54.840 -0.170 0.000 0.867 10 L CB 0.155 42.196 42.059 -0.030 0.000 1.244 10 L HN 0.646 8.876 8.230 -0.000 0.000 0.433 11 F N 0.587 120.339 119.950 -0.330 0.000 2.408 11 F HA 0.092 4.617 4.527 -0.004 0.000 0.303 11 F C 1.630 177.217 175.800 -0.355 0.000 1.268 11 F CA -0.082 57.673 58.000 -0.408 0.000 1.218 11 F CB 0.208 38.892 39.000 -0.528 0.000 1.283 11 F HN 0.264 8.564 8.300 -0.000 0.000 0.545 12 T N 1.311 115.877 114.554 0.020 0.000 2.905 12 T HA 0.297 4.645 4.350 -0.003 0.000 0.299 12 T C 1.029 175.787 174.700 0.097 0.000 1.024 12 T CA 1.307 63.438 62.100 0.053 0.000 1.151 12 T CB -0.111 68.798 68.868 0.069 0.000 0.987 12 T HN 0.993 9.233 8.240 -0.000 0.000 0.535 13 G N 2.405 111.296 108.800 0.153 0.000 2.253 13 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.251 13 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.251 13 G C 0.108 175.201 174.900 0.320 0.000 0.998 13 G CA 0.121 45.349 45.100 0.214 0.000 0.621 13 G HN 0.876 9.166 8.290 -0.000 0.000 0.524 14 H N 1.087 120.242 119.070 0.142 0.000 2.607 14 H HA 0.539 5.093 4.556 -0.003 0.000 0.367 14 H C 0.636 176.053 175.328 0.148 0.000 1.181 14 H CA 0.356 56.488 56.048 0.140 0.000 1.402 14 H CB 1.252 31.111 29.762 0.160 0.000 1.474 14 H HN 0.617 8.897 8.280 -0.000 0.000 0.596 15 S N 1.657 117.505 115.700 0.247 0.000 2.588 15 S HA 0.480 4.949 4.470 -0.003 0.000 0.269 15 S C -1.348 173.345 174.600 0.154 0.000 1.157 15 S CA -1.109 57.213 58.200 0.204 0.000 0.824 15 S CB 1.355 64.655 63.200 0.168 0.000 1.126 15 S HN 0.417 8.727 8.310 -0.000 0.000 0.464 16 L N 0.806 122.120 121.223 0.150 0.000 2.334 16 L HA 0.759 5.098 4.340 -0.003 0.000 0.272 16 L C -0.483 176.452 176.870 0.109 0.000 1.020 16 L CA -0.670 54.242 54.840 0.120 0.000 0.812 16 L CB 1.762 43.897 42.059 0.126 0.000 1.264 16 L HN 0.827 9.057 8.230 -0.000 0.000 0.439 17 E N 1.146 121.401 120.200 0.092 0.000 2.343 17 E HA 0.689 5.038 4.350 -0.003 0.000 0.278 17 E C -1.540 175.106 176.600 0.077 0.000 0.910 17 E CA -0.567 55.887 56.400 0.090 0.000 0.757 17 E CB 3.447 33.187 29.700 0.065 0.000 1.218 17 E HN 0.213 8.573 8.360 -0.000 0.000 0.435 18 V N 0.995 120.959 119.914 0.084 0.000 3.120 18 V HA 0.753 4.872 4.120 -0.003 0.000 0.303 18 V C -0.364 175.697 176.094 -0.054 0.000 1.238 18 V CA -0.417 61.912 62.300 0.048 0.000 1.008 18 V CB 2.174 34.059 31.823 0.104 0.000 1.064 18 V HN 0.772 8.962 8.190 -0.000 0.000 0.434 19 G N 3.681 112.419 108.800 -0.104 0.000 2.606 19 G HA2 0.450 4.408 3.960 -0.003 0.000 0.252 19 G HA3 0.450 4.408 3.960 -0.003 0.000 0.252 19 G C -1.531 173.109 174.900 -0.433 0.000 1.206 19 G CA -0.338 44.627 45.100 -0.226 0.000 0.861 19 G HN 0.634 8.924 8.290 -0.000 0.000 0.561 20 P HA -0.030 4.390 4.420 -0.000 0.000 0.217 20 P C 0.697 177.768 177.300 -0.382 0.000 1.154 20 P CA 1.364 64.219 63.100 -0.410 0.000 0.841 20 P CB 0.430 31.947 31.700 -0.305 0.000 0.788 21 S N -2.550 112.795 115.700 -0.591 0.000 2.646 21 S HA 0.294 4.762 4.470 -0.003 0.000 0.217 21 S C -0.642 173.983 174.600 0.042 0.000 0.836 21 S CA -0.832 57.247 58.200 -0.201 0.000 1.094 21 S CB -1.311 61.852 63.200 -0.063 0.000 1.557 21 S HN 0.067 8.377 8.310 -0.000 0.000 0.449 22 Y N 1.425 121.747 120.300 0.037 0.000 2.360 22 Y HA 0.737 5.286 4.550 -0.001 0.000 0.337 22 Y C 0.471 176.403 175.900 0.054 0.000 1.039 22 Y CA -1.382 56.745 58.100 0.045 0.000 1.109 22 Y CB 1.420 39.895 38.460 0.026 0.000 1.201 22 Y HN 0.244 8.524 8.280 -0.000 0.000 0.458 23 R N 2.806 123.455 120.500 0.249 0.000 2.515 23 R HA 0.404 4.742 4.340 -0.003 0.000 0.291 23 R C -2.026 174.365 176.300 0.152 0.000 1.046 23 R CA -0.778 55.431 56.100 0.182 0.000 0.914 23 R CB 1.756 32.160 30.300 0.173 0.000 1.191 23 R HN 0.477 8.747 8.270 -0.000 0.000 0.435 24 L N 4.453 125.731 121.223 0.091 0.000 2.264 24 L HA 0.558 4.896 4.340 -0.003 0.000 0.287 24 L C -0.951 175.969 176.870 0.083 0.000 1.039 24 L CA -0.537 54.290 54.840 -0.022 0.000 0.829 24 L CB 0.883 42.921 42.059 -0.035 0.000 1.211 24 L HN 0.776 9.006 8.230 -0.000 0.000 0.427 25 I N 4.874 125.487 120.570 0.071 0.000 2.530 25 I HA 0.427 4.595 4.170 -0.003 0.000 0.297 25 I C -0.689 175.609 176.117 0.303 0.000 1.011 25 I CA -1.004 60.423 61.300 0.211 0.000 1.107 25 I CB 1.983 40.119 38.000 0.227 0.000 1.285 25 I HN 0.765 8.975 8.210 -0.000 0.000 0.436 26 M N 7.130 126.946 119.600 0.361 0.000 2.365 26 M HA 0.337 4.815 4.480 -0.003 0.000 0.350 26 M C -0.573 175.844 176.300 0.195 0.000 1.274 26 M CA 0.116 55.612 55.300 0.327 0.000 1.252 26 M CB 0.099 32.801 32.600 0.169 0.000 1.297 26 M HN 0.522 8.812 8.290 -0.000 0.000 0.438 27 Q N 1.784 121.687 119.800 0.173 0.000 2.535 27 Q HA 0.308 4.646 4.340 -0.003 0.000 0.228 27 Q C 1.211 177.265 176.000 0.090 0.000 1.062 27 Q CA 0.376 56.254 55.803 0.125 0.000 0.967 27 Q CB 0.487 29.294 28.738 0.115 0.000 1.273 27 Q HN 0.934 9.204 8.270 -0.000 0.000 0.554 28 G N 0.787 109.633 108.800 0.076 0.000 2.534 28 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.217 28 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.217 28 G C 0.549 175.477 174.900 0.047 0.000 1.128 28 G CA 0.726 45.862 45.100 0.060 0.000 0.784 28 G HN 0.781 9.071 8.290 -0.000 0.000 0.542 29 D N -1.266 119.161 120.400 0.044 0.000 2.328 29 D HA 0.059 4.697 4.640 -0.003 0.000 0.221 29 D C 1.095 177.409 176.300 0.023 0.000 1.072 29 D CA -0.211 53.807 54.000 0.030 0.000 0.850 29 D CB -0.696 40.118 40.800 0.024 0.000 0.922 29 D HN 0.143 8.513 8.370 -0.000 0.000 0.516 30 c N -0.667 117.952 118.600 0.032 0.000 4.741 30 c HA -0.201 4.367 4.570 -0.003 0.000 0.252 30 c C 0.371 174.461 174.090 0.000 0.000 1.314 30 c CA 0.003 56.345 56.329 0.021 0.000 1.567 30 c CB -3.022 39.500 42.510 0.019 0.000 1.662 30 c HN 0.577 8.807 8.230 -0.000 0.000 0.684 31 N N 0.555 119.257 118.700 0.003 0.000 2.422 31 N HA 0.485 5.223 4.740 -0.003 0.000 0.264 31 N C -0.791 174.729 175.510 0.017 0.000 1.063 31 N CA -0.117 52.907 53.050 -0.042 0.000 0.959 31 N CB 0.245 38.696 38.487 -0.059 0.000 1.087 31 N HN 0.292 8.672 8.380 -0.000 0.000 0.483 32 F N 5.598 125.403 119.950 -0.241 0.000 2.350 32 F HA 0.425 4.950 4.527 -0.004 0.000 0.365 32 F C -0.424 175.289 175.800 -0.145 0.000 1.122 32 F CA -0.835 57.058 58.000 -0.179 0.000 1.139 32 F CB 0.266 39.101 39.000 -0.275 0.000 1.220 32 F HN 0.158 8.458 8.300 -0.000 0.000 0.499 33 V N 7.946 127.618 119.914 -0.403 0.000 2.823 33 V HA 0.654 4.772 4.120 -0.003 0.000 0.312 33 V C -1.946 173.856 176.094 -0.487 0.000 1.072 33 V CA -0.954 61.071 62.300 -0.459 0.000 0.937 33 V CB 1.988 33.509 31.823 -0.504 0.000 1.013 33 V HN 0.652 8.842 8.190 -0.000 0.000 0.430 34 L N 6.647 127.658 121.223 -0.354 0.000 2.264 34 L HA 0.626 4.964 4.340 -0.003 0.000 0.289 34 L C -1.315 175.345 176.870 -0.350 0.000 1.044 34 L CA 0.031 54.712 54.840 -0.264 0.000 0.807 34 L CB 0.838 42.820 42.059 -0.129 0.000 1.192 34 L HN 0.709 8.939 8.230 -0.000 0.000 0.425 35 Y N 2.940 123.229 120.300 -0.018 0.000 2.387 35 Y HA 0.472 5.020 4.550 -0.005 0.000 0.336 35 Y C -0.139 175.802 175.900 0.069 0.000 1.067 35 Y CA -0.518 57.592 58.100 0.016 0.000 1.114 35 Y CB 1.522 39.996 38.460 0.022 0.000 1.208 35 Y HN 0.545 8.825 8.280 -0.000 0.000 0.458 36 D N 1.233 121.781 120.400 0.247 0.000 2.440 36 D HA 0.218 4.856 4.640 -0.003 0.000 0.252 36 D C -0.412 176.018 176.300 0.217 0.000 1.180 36 D CA -0.215 53.944 54.000 0.264 0.000 0.894 36 D CB 0.653 41.548 40.800 0.159 0.000 1.111 36 D HN 0.580 8.950 8.370 -0.000 0.000 0.544 37 S N 2.311 118.125 115.700 0.191 0.000 3.587 37 S HA -0.143 4.325 4.470 -0.003 0.000 0.337 37 S C 1.227 175.878 174.600 0.085 0.000 1.119 37 S CA 1.276 59.539 58.200 0.107 0.000 0.976 37 S CB -1.439 61.813 63.200 0.086 0.000 0.922 37 S HN 1.141 9.451 8.310 -0.000 0.000 0.503 38 G N 0.337 109.199 108.800 0.104 0.000 2.194 38 G HA2 -0.301 3.658 3.960 -0.003 0.000 0.236 38 G HA3 -0.301 3.658 3.960 -0.003 0.000 0.236 38 G C -0.214 174.792 174.900 0.177 0.000 0.987 38 G CA 0.538 45.667 45.100 0.048 0.000 0.635 38 G HN 0.915 9.205 8.290 -0.000 0.000 0.520 39 K N 1.732 122.267 120.400 0.225 0.000 2.240 39 K HA 0.533 4.851 4.320 -0.003 0.000 0.271 39 K C -2.645 174.070 176.600 0.191 0.000 1.018 39 K CA -2.155 54.245 56.287 0.189 0.000 0.874 39 K CB 2.145 34.707 32.500 0.104 0.000 1.098 39 K HN 0.060 8.310 8.250 -0.000 0.000 0.458 40 P HA -0.012 4.408 4.420 -0.000 0.000 0.275 40 P C 0.604 177.827 177.300 -0.129 0.000 1.276 40 P CA -0.317 62.659 63.100 -0.207 0.000 0.782 40 P CB 1.089 32.644 31.700 -0.241 0.000 0.851 41 V N 0.551 120.393 119.914 -0.120 0.000 3.644 41 V HA 0.404 4.522 4.120 -0.003 0.000 0.267 41 V C 0.123 176.230 176.094 0.021 0.000 1.277 41 V CA 0.118 62.390 62.300 -0.046 0.000 1.096 41 V CB -0.714 31.083 31.823 -0.044 0.000 0.828 41 V HN 0.491 8.681 8.190 -0.000 0.000 0.446 42 W N -0.709 120.437 121.300 -0.256 0.000 3.275 42 W HA 0.722 5.382 4.660 -0.000 0.000 0.306 42 W C -1.238 175.092 176.519 -0.315 0.000 1.259 42 W CA 0.133 57.334 57.345 -0.239 0.000 1.194 42 W CB 1.473 30.800 29.460 -0.221 0.000 1.375 42 W HN 0.158 8.338 8.180 -0.000 0.000 0.564 43 A N 1.570 123.549 122.820 -1.402 0.000 2.605 43 A HA 0.481 4.799 4.320 -0.003 0.000 0.294 43 A C 0.130 176.719 177.584 -1.658 0.000 1.062 43 A CA -0.001 51.285 52.037 -1.253 0.000 0.682 43 A CB 0.988 19.600 19.000 -0.647 0.000 1.278 43 A HN 1.117 9.267 8.150 -0.000 0.000 0.410 44 S N 1.007 116.042 115.700 -1.109 0.000 2.561 44 S HA 0.006 4.474 4.470 -0.003 0.000 0.225 44 S C 0.594 174.904 174.600 -0.483 0.000 0.977 44 S CA 0.799 58.469 58.200 -0.883 0.000 0.926 44 S CB -0.406 62.069 63.200 -1.208 0.000 0.769 44 S HN 1.041 9.351 8.310 -0.000 0.000 0.533 45 N N 1.213 119.660 118.700 -0.421 0.000 2.741 45 N HA -0.123 4.615 4.740 -0.003 0.000 0.250 45 N C 0.289 175.716 175.510 -0.139 0.000 1.115 45 N CA 1.459 54.365 53.050 -0.240 0.000 0.724 45 N CB -2.128 36.246 38.487 -0.188 0.000 1.090 45 N HN 0.866 9.246 8.380 -0.000 0.000 0.558 46 T N -3.428 111.036 114.554 -0.151 0.000 3.186 46 T HA 0.331 4.679 4.350 -0.003 0.000 0.257 46 T C 1.036 175.707 174.700 -0.049 0.000 1.029 46 T CA 0.108 62.167 62.100 -0.067 0.000 0.916 46 T CB 0.366 69.204 68.868 -0.050 0.000 1.041 46 T HN 0.370 8.610 8.240 -0.000 0.000 0.562 47 G N 0.275 109.037 108.800 -0.064 0.000 2.254 47 G HA2 0.402 4.360 3.960 -0.003 0.000 0.253 47 G HA3 0.402 4.360 3.960 -0.003 0.000 0.253 47 G C 1.186 176.076 174.900 -0.016 0.000 1.246 47 G CA -0.003 45.075 45.100 -0.036 0.000 0.946 47 G HN 1.161 9.451 8.290 -0.000 0.000 0.474 48 G N 1.425 110.224 108.800 -0.002 0.000 2.176 48 G HA2 -0.284 3.675 3.960 -0.003 0.000 0.253 48 G HA3 -0.284 3.675 3.960 -0.003 0.000 0.253 48 G C 1.120 176.026 174.900 0.009 0.000 0.979 48 G CA 0.440 45.543 45.100 0.005 0.000 0.641 48 G HN 0.733 9.023 8.290 -0.000 0.000 0.530 49 L N 0.259 121.488 121.223 0.011 0.000 2.558 49 L HA 0.478 4.816 4.340 -0.003 0.000 0.225 49 L C 1.480 178.367 176.870 0.028 0.000 1.128 49 L CA 0.848 55.700 54.840 0.020 0.000 0.868 49 L CB 0.006 42.080 42.059 0.024 0.000 1.006 49 L HN 0.556 8.786 8.230 -0.000 0.000 0.454 50 G N -1.645 107.172 108.800 0.029 0.000 2.600 50 G HA2 0.503 4.461 3.960 -0.003 0.000 0.293 50 G HA3 0.503 4.461 3.960 -0.003 0.000 0.293 50 G C -1.574 173.348 174.900 0.037 0.000 1.408 50 G CA -0.306 44.816 45.100 0.038 0.000 0.782 50 G HN -0.164 8.126 8.290 -0.000 0.000 0.482 51 S N -1.407 114.318 115.700 0.043 0.000 2.542 51 S HA 0.627 5.096 4.470 -0.003 0.000 0.293 51 S C 0.721 175.351 174.600 0.051 0.000 1.089 51 S CA 0.483 58.708 58.200 0.042 0.000 0.961 51 S CB 1.599 64.820 63.200 0.035 0.000 1.062 51 S HN 2.379 10.689 8.310 -0.000 0.000 0.483 52 G N 1.017 109.848 108.800 0.053 0.000 2.305 52 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.287 52 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.287 52 G C 0.311 175.259 174.900 0.082 0.000 1.036 52 G CA 0.014 45.153 45.100 0.065 0.000 0.887 52 G HN 0.779 9.069 8.290 -0.000 0.000 0.505 53 c N -0.077 118.564 118.600 0.069 0.000 2.656 53 c HA 0.729 5.297 4.570 -0.003 0.000 0.391 53 c C 1.045 175.160 174.090 0.040 0.000 1.300 53 c CA 0.061 56.428 56.329 0.063 0.000 2.302 53 c CB 0.442 42.975 42.510 0.038 0.000 2.655 53 c HN 0.895 9.125 8.230 -0.000 0.000 0.656 54 R N 1.455 121.955 120.500 0.001 0.000 2.698 54 R HA 0.759 5.097 4.340 -0.003 0.000 0.275 54 R C -1.822 174.371 176.300 -0.178 0.000 1.001 54 R CA -0.838 55.174 56.100 -0.147 0.000 0.896 54 R CB 1.006 31.152 30.300 -0.257 0.000 1.218 54 R HN 0.523 8.793 8.270 -0.000 0.000 0.462 55 L N 1.701 122.740 121.223 -0.306 0.000 2.276 55 L HA 0.455 4.793 4.340 -0.003 0.000 0.286 55 L C -1.164 175.524 176.870 -0.303 0.000 1.024 55 L CA 0.225 54.855 54.840 -0.350 0.000 0.826 55 L CB 1.957 43.636 42.059 -0.633 0.000 1.211 55 L HN 0.798 9.028 8.230 -0.000 0.000 0.422 56 T N 5.832 120.255 114.554 -0.219 0.000 2.794 56 T HA 0.475 4.823 4.350 -0.003 0.000 0.280 56 T C -0.810 173.696 174.700 -0.322 0.000 0.987 56 T CA -0.284 61.658 62.100 -0.263 0.000 0.993 56 T CB 1.387 70.127 68.868 -0.213 0.000 0.939 56 T HN 0.446 8.686 8.240 -0.000 0.000 0.449 57 L N 5.307 126.376 121.223 -0.256 0.000 2.277 57 L HA 0.375 4.713 4.340 -0.003 0.000 0.284 57 L C -0.049 176.717 176.870 -0.174 0.000 1.028 57 L CA -0.372 54.365 54.840 -0.173 0.000 0.835 57 L CB -0.073 41.961 42.059 -0.041 0.000 1.215 57 L HN 0.633 8.863 8.230 -0.000 0.000 0.425 58 H N 3.034 122.109 119.070 0.009 0.000 2.671 58 H HA 0.183 4.738 4.556 -0.003 0.000 0.372 58 H C 0.490 175.829 175.328 0.018 0.000 1.227 58 H CA -0.170 55.887 56.048 0.016 0.000 1.426 58 H CB 0.794 30.553 29.762 -0.005 0.000 1.480 58 H HN 0.556 8.836 8.280 -0.000 0.000 0.611 59 N N 1.124 119.935 118.700 0.186 0.000 2.573 59 N HA -0.129 4.609 4.740 -0.003 0.000 0.187 59 N C 0.844 176.454 175.510 0.167 0.000 1.107 59 N CA 0.430 53.575 53.050 0.158 0.000 0.918 59 N CB 0.002 38.489 38.487 -0.001 0.000 0.966 59 N HN 0.563 8.943 8.380 -0.000 0.000 0.448 60 N N -0.660 118.038 118.700 -0.004 0.000 2.230 60 N HA 0.092 4.830 4.740 -0.003 0.000 0.202 60 N C 1.041 176.177 175.510 -0.623 0.000 1.119 60 N CA 0.569 53.536 53.050 -0.138 0.000 0.851 60 N CB 0.205 38.646 38.487 -0.076 0.000 0.990 60 N HN 0.101 8.481 8.380 -0.000 0.000 0.497 61 G N 0.017 108.267 108.800 -0.918 0.000 2.175 61 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.244 61 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.244 61 G C -0.285 174.375 174.900 -0.401 0.000 0.982 61 G CA 0.008 44.457 45.100 -1.084 0.000 0.641 61 G HN 0.625 8.915 8.290 -0.000 0.000 0.527 62 N N 0.252 118.826 118.700 -0.210 0.000 2.444 62 N HA 0.540 5.278 4.740 -0.003 0.000 0.271 62 N C -0.299 175.195 175.510 -0.026 0.000 1.069 62 N CA -0.502 52.494 53.050 -0.090 0.000 0.965 62 N CB 0.955 39.426 38.487 -0.027 0.000 1.092 62 N HN 0.282 8.662 8.380 -0.000 0.000 0.476 63 L N 5.133 126.315 121.223 -0.068 0.000 2.265 63 L HA 0.536 4.874 4.340 -0.003 0.000 0.289 63 L C -1.224 175.630 176.870 -0.027 0.000 1.033 63 L CA -0.473 54.348 54.840 -0.032 0.000 0.814 63 L CB 0.926 43.017 42.059 0.053 0.000 1.203 63 L HN 0.305 8.535 8.230 -0.000 0.000 0.423 64 V N 6.029 125.902 119.914 -0.068 0.000 2.823 64 V HA 0.505 4.623 4.120 -0.003 0.000 0.312 64 V C -0.067 175.907 176.094 -0.200 0.000 1.072 64 V CA -0.685 61.517 62.300 -0.164 0.000 0.937 64 V CB 2.070 33.676 31.823 -0.362 0.000 1.013 64 V HN 0.543 8.733 8.190 -0.000 0.000 0.430 65 I N 3.608 124.105 120.570 -0.123 0.000 2.339 65 I HA 0.461 4.629 4.170 -0.003 0.000 0.290 65 I C -1.238 174.758 176.117 -0.201 0.000 0.994 65 I CA -0.393 60.846 61.300 -0.101 0.000 1.191 65 I CB 1.196 39.214 38.000 0.029 0.000 1.343 65 I HN 0.536 8.746 8.210 -0.000 0.000 0.458 66 Y N 4.011 124.323 120.300 0.019 0.000 2.429 66 Y HA 0.269 4.817 4.550 -0.003 0.000 0.342 66 Y C 0.316 176.231 175.900 0.026 0.000 1.004 66 Y CA -1.053 57.067 58.100 0.032 0.000 1.075 66 Y CB 1.171 39.648 38.460 0.028 0.000 1.214 66 Y HN 0.592 8.872 8.280 -0.000 0.000 0.455 67 D N -0.190 120.327 120.400 0.195 0.000 2.425 67 D HA 0.020 4.658 4.640 -0.003 0.000 0.274 67 D C 0.831 177.202 176.300 0.118 0.000 1.242 67 D CA -0.253 53.821 54.000 0.122 0.000 1.060 67 D CB 0.344 41.199 40.800 0.091 0.000 1.112 67 D HN 0.612 8.982 8.370 -0.000 0.000 0.561 68 Q N -1.382 118.469 119.800 0.084 0.000 2.369 68 Q HA -0.003 4.336 4.340 -0.003 0.000 0.206 68 Q C 0.737 176.771 176.000 0.057 0.000 0.963 68 Q CA 0.637 56.482 55.803 0.069 0.000 0.894 68 Q CB 0.088 28.858 28.738 0.053 0.000 0.965 68 Q HN 0.383 8.653 8.270 -0.000 0.000 0.475 69 S N 0.983 116.720 115.700 0.061 0.000 2.582 69 S HA 0.115 4.583 4.470 -0.003 0.000 0.234 69 S C -0.182 174.452 174.600 0.057 0.000 0.961 69 S CA -0.238 57.991 58.200 0.048 0.000 0.953 69 S CB 0.258 63.484 63.200 0.044 0.000 0.800 69 S HN 0.421 8.731 8.310 -0.000 0.000 0.471 70 N N 2.114 120.859 118.700 0.074 0.000 2.741 70 N HA -0.148 4.590 4.740 -0.003 0.000 0.250 70 N C -0.531 175.108 175.510 0.214 0.000 1.115 70 N CA 0.657 53.754 53.050 0.080 0.000 0.724 70 N CB -0.910 37.553 38.487 -0.040 0.000 1.090 70 N HN 0.545 8.925 8.380 -0.000 0.000 0.558 71 R N -0.040 120.584 120.500 0.206 0.000 2.357 71 R HA 0.361 4.699 4.340 -0.003 0.000 0.296 71 R C 0.185 176.604 176.300 0.198 0.000 1.052 71 R CA -0.648 55.558 56.100 0.176 0.000 0.988 71 R CB 1.141 31.502 30.300 0.102 0.000 1.025 71 R HN -0.131 8.139 8.270 -0.000 0.000 0.469 72 V N 5.736 125.727 119.914 0.127 0.000 2.377 72 V HA -0.045 4.073 4.120 -0.003 0.000 0.254 72 V C 1.574 177.661 176.094 -0.012 0.000 1.060 72 V CA 0.313 62.594 62.300 -0.031 0.000 1.068 72 V CB -0.070 31.723 31.823 -0.049 0.000 1.113 72 V HN 0.707 8.897 8.190 -0.000 0.000 0.484 73 I N 3.186 123.758 120.570 0.004 0.000 2.500 73 I HA 0.087 4.255 4.170 -0.003 0.000 0.252 73 I C 0.504 176.717 176.117 0.160 0.000 1.142 73 I CA 1.004 62.346 61.300 0.070 0.000 1.451 73 I CB -0.250 37.795 38.000 0.075 0.000 1.093 73 I HN 0.730 8.940 8.210 -0.000 0.000 0.430 74 W N 1.582 122.810 121.300 -0.120 0.000 3.275 74 W HA 0.447 5.105 4.660 -0.004 0.000 0.306 74 W C -1.757 174.683 176.519 -0.133 0.000 1.259 74 W CA -0.559 56.732 57.345 -0.091 0.000 1.194 74 W CB 0.684 30.114 29.460 -0.049 0.000 1.375 74 W HN 0.058 8.238 8.180 -0.000 0.000 0.564 75 Q N 1.337 120.665 119.800 -0.786 0.000 2.479 75 Q HA 0.310 4.648 4.340 -0.003 0.000 0.276 75 Q C -0.393 174.981 176.000 -1.043 0.000 0.989 75 Q CA -0.156 55.196 55.803 -0.751 0.000 0.864 75 Q CB 1.926 30.438 28.738 -0.376 0.000 1.444 75 Q HN 0.528 8.798 8.270 -0.000 0.000 0.388 76 T N -1.540 112.552 114.554 -0.770 0.000 3.067 76 T HA 0.024 4.372 4.350 -0.003 0.000 0.261 76 T C 0.874 175.382 174.700 -0.321 0.000 1.110 76 T CA 0.684 62.466 62.100 -0.529 0.000 1.113 76 T CB -0.154 68.547 68.868 -0.279 0.000 0.917 76 T HN 0.880 9.120 8.240 -0.000 0.000 0.499 77 K N 1.428 121.656 120.400 -0.286 0.000 3.020 77 K HA -0.180 4.138 4.320 -0.003 0.000 0.266 77 K C 0.068 176.578 176.600 -0.150 0.000 1.067 77 K CA 1.133 57.304 56.287 -0.194 0.000 0.780 77 K CB -1.985 30.406 32.500 -0.183 0.000 1.220 77 K HN 0.710 8.960 8.250 -0.000 0.000 0.483 78 T N -0.456 114.005 114.554 -0.154 0.000 3.256 78 T HA 0.135 4.484 4.350 -0.003 0.000 0.237 78 T C 0.037 174.642 174.700 -0.158 0.000 0.908 78 T CA -0.469 61.552 62.100 -0.133 0.000 0.966 78 T CB -0.449 68.343 68.868 -0.125 0.000 1.134 78 T HN 0.335 8.575 8.240 -0.000 0.000 0.573 79 N N 0.703 119.319 118.700 -0.140 0.000 2.434 79 N HA 0.527 5.265 4.740 -0.003 0.000 0.272 79 N C 0.222 175.668 175.510 -0.106 0.000 1.040 79 N CA -0.646 52.313 53.050 -0.151 0.000 0.956 79 N CB 1.921 40.337 38.487 -0.119 0.000 1.108 79 N HN 0.408 8.788 8.380 -0.000 0.000 0.481 80 G N 1.533 110.272 108.800 -0.103 0.000 3.366 80 G HA2 0.171 4.130 3.960 -0.003 0.000 0.179 80 G HA3 0.171 4.130 3.960 -0.003 0.000 0.179 80 G C -0.866 174.055 174.900 0.035 0.000 1.143 80 G CA -0.652 44.439 45.100 -0.015 0.000 0.810 80 G HN 0.644 8.934 8.290 -0.000 0.000 0.697 81 K N 1.234 121.702 120.400 0.114 0.000 2.453 81 K HA 0.090 4.408 4.320 -0.003 0.000 0.280 81 K C -0.306 176.402 176.600 0.179 0.000 1.045 81 K CA 0.151 56.515 56.287 0.128 0.000 1.059 81 K CB 0.569 33.146 32.500 0.128 0.000 0.901 81 K HN 0.292 8.542 8.250 -0.000 0.000 0.475 82 E N 4.400 124.654 120.200 0.090 0.000 2.238 82 E HA -0.046 4.302 4.350 -0.003 0.000 0.264 82 E C -0.810 175.815 176.600 0.042 0.000 1.136 82 E CA 0.566 57.005 56.400 0.065 0.000 0.929 82 E CB 0.287 29.993 29.700 0.011 0.000 1.010 82 E HN 0.734 9.094 8.360 -0.000 0.000 0.440 83 D N 2.615 123.057 120.400 0.070 0.000 4.515 83 D HA 0.165 4.803 4.640 -0.003 0.000 0.237 83 D C -0.916 175.207 176.300 -0.296 0.000 1.726 83 D CA -0.282 53.661 54.000 -0.095 0.000 1.128 83 D CB 0.632 41.386 40.800 -0.077 0.000 1.677 83 D HN 0.474 8.844 8.370 -0.000 0.000 0.603 84 H N -0.675 118.390 119.070 -0.008 0.000 2.947 84 H HA 0.425 4.979 4.556 -0.003 0.000 0.354 84 H C -1.105 174.142 175.328 -0.136 0.000 1.085 84 H CA -0.206 55.873 56.048 0.050 0.000 1.253 84 H CB 1.049 30.815 29.762 0.007 0.000 1.757 84 H HN 0.270 8.550 8.280 -0.000 0.000 0.523 85 Y N 0.231 120.638 120.300 0.179 0.000 2.693 85 Y HA 0.565 5.113 4.550 -0.003 0.000 0.331 85 Y C -0.318 175.660 175.900 0.131 0.000 1.092 85 Y CA -0.958 57.224 58.100 0.138 0.000 1.131 85 Y CB 1.936 40.457 38.460 0.101 0.000 1.318 85 Y HN 0.333 8.613 8.280 -0.000 0.000 0.510 86 V N 2.060 122.160 119.914 0.311 0.000 2.932 86 V HA 0.526 4.644 4.120 -0.003 0.000 0.307 86 V C -1.849 174.378 176.094 0.222 0.000 1.147 86 V CA -0.929 61.504 62.300 0.221 0.000 0.951 86 V CB 2.195 34.123 31.823 0.176 0.000 1.031 86 V HN 0.687 8.877 8.190 -0.000 0.000 0.426 87 L N 6.617 127.937 121.223 0.161 0.000 2.280 87 L HA 0.761 5.099 4.340 -0.003 0.000 0.287 87 L C -1.329 175.626 176.870 0.142 0.000 1.023 87 L CA -0.396 54.523 54.840 0.131 0.000 0.819 87 L CB 1.572 43.689 42.059 0.096 0.000 1.212 87 L HN 0.559 8.789 8.230 -0.000 0.000 0.420 88 V N 5.909 125.919 119.914 0.159 0.000 2.409 88 V HA 0.284 4.402 4.120 -0.003 0.000 0.291 88 V C -0.245 175.911 176.094 0.105 0.000 1.020 88 V CA -0.661 61.733 62.300 0.157 0.000 0.848 88 V CB 1.783 33.752 31.823 0.243 0.000 0.990 88 V HN 0.594 8.784 8.190 -0.000 0.000 0.430 89 L N 5.985 127.263 121.223 0.090 0.000 2.261 89 L HA 0.473 4.811 4.340 -0.003 0.000 0.289 89 L C 0.121 177.049 176.870 0.098 0.000 1.059 89 L CA 0.517 55.397 54.840 0.067 0.000 0.816 89 L CB 0.678 42.785 42.059 0.080 0.000 1.191 89 L HN 0.710 8.940 8.230 -0.000 0.000 0.431 90 Q N 3.098 122.952 119.800 0.089 0.000 2.227 90 Q HA 0.230 4.568 4.340 -0.003 0.000 0.245 90 Q C 0.444 176.553 176.000 0.181 0.000 0.926 90 Q CA -0.473 55.400 55.803 0.115 0.000 0.895 90 Q CB 1.381 30.177 28.738 0.097 0.000 1.230 90 Q HN 0.636 8.906 8.270 -0.000 0.000 0.450 91 Q N 0.888 120.788 119.800 0.165 0.000 2.364 91 Q HA -0.177 4.162 4.340 -0.003 0.000 0.209 91 Q C 0.664 176.836 176.000 0.287 0.000 0.977 91 Q CA 1.196 57.119 55.803 0.200 0.000 0.885 91 Q CB 0.162 28.953 28.738 0.088 0.000 0.941 91 Q HN 0.613 8.883 8.270 -0.000 0.000 0.464 92 D N -0.934 119.574 120.400 0.181 0.000 2.328 92 D HA -0.063 4.575 4.640 -0.003 0.000 0.226 92 D C 0.475 176.803 176.300 0.047 0.000 1.066 92 D CA -0.043 54.035 54.000 0.129 0.000 0.861 92 D CB -0.007 40.834 40.800 0.068 0.000 0.912 92 D HN 0.098 8.468 8.370 -0.000 0.000 0.521 93 R N -1.506 119.001 120.500 0.012 0.000 3.922 93 R HA -0.202 4.136 4.340 -0.003 0.000 0.447 93 R C -0.399 175.743 176.300 -0.263 0.000 1.035 93 R CA 0.799 56.654 56.100 -0.409 0.000 1.289 93 R CB -1.830 27.993 30.300 -0.795 0.000 1.906 93 R HN 0.256 8.526 8.270 -0.000 0.000 0.540 94 N N 0.198 118.819 118.700 -0.131 0.000 2.518 94 N HA 0.282 5.020 4.740 -0.003 0.000 0.283 94 N C -0.902 174.527 175.510 -0.134 0.000 1.119 94 N CA -0.117 52.847 53.050 -0.143 0.000 0.983 94 N CB 1.430 39.865 38.487 -0.086 0.000 1.139 94 N HN 0.039 8.419 8.380 -0.000 0.000 0.465 95 V N 3.539 123.325 119.914 -0.213 0.000 2.334 95 V HA 0.386 4.504 4.120 -0.003 0.000 0.281 95 V C -0.290 175.698 176.094 -0.177 0.000 1.016 95 V CA -0.658 61.532 62.300 -0.184 0.000 0.832 95 V CB 1.113 32.761 31.823 -0.292 0.000 0.999 95 V HN 0.392 8.582 8.190 -0.000 0.000 0.439 96 V N 6.105 125.951 119.914 -0.113 0.000 2.769 96 V HA 0.556 4.674 4.120 -0.003 0.000 0.312 96 V C -0.197 175.784 176.094 -0.189 0.000 1.061 96 V CA -0.705 61.456 62.300 -0.230 0.000 0.931 96 V CB 2.432 34.001 31.823 -0.423 0.000 1.010 96 V HN 0.631 8.821 8.190 -0.000 0.000 0.433 97 I N 3.608 124.037 120.570 -0.236 0.000 2.354 97 I HA 0.483 4.651 4.170 -0.003 0.000 0.292 97 I C -1.104 174.940 176.117 -0.121 0.000 0.989 97 I CA -0.348 60.915 61.300 -0.063 0.000 1.188 97 I CB 1.135 39.127 38.000 -0.014 0.000 1.342 97 I HN 0.547 8.757 8.210 -0.000 0.000 0.457 98 Y N 3.663 124.052 120.300 0.148 0.000 2.524 98 Y HA 0.849 5.399 4.550 -0.000 0.000 0.344 98 Y C 0.619 176.623 175.900 0.174 0.000 1.012 98 Y CA -0.645 57.537 58.100 0.137 0.000 1.068 98 Y CB 2.410 40.913 38.460 0.072 0.000 1.249 98 Y HN 0.650 8.930 8.280 -0.000 0.000 0.468 99 G N 1.371 110.309 108.800 0.230 0.000 2.339 99 G HA2 0.374 4.332 3.960 -0.003 0.000 0.302 99 G HA3 0.374 4.332 3.960 -0.003 0.000 0.302 99 G C -3.249 171.528 174.900 -0.204 0.000 1.425 99 G CA -1.154 43.790 45.100 -0.260 0.000 0.899 99 G HN 0.354 8.644 8.290 -0.000 0.000 0.619 100 P HA 0.486 4.906 4.420 -0.000 0.000 0.312 100 P C 0.422 177.570 177.300 -0.254 0.000 1.307 100 P CA -0.450 62.296 63.100 -0.590 0.000 0.738 100 P CB 0.180 31.687 31.700 -0.323 0.000 1.422 101 V N -1.589 118.231 119.914 -0.157 0.000 2.614 101 V HA 0.111 4.229 4.120 -0.003 0.000 0.291 101 V C 0.679 176.775 176.094 0.002 0.000 1.049 101 V CA -0.000 62.275 62.300 -0.042 0.000 1.038 101 V CB 0.531 32.354 31.823 0.001 0.000 0.980 101 V HN 0.256 8.446 8.190 -0.000 0.000 0.481 102 V N 3.391 123.336 119.914 0.052 0.000 3.048 102 V HA 0.359 4.477 4.120 -0.003 0.000 0.241 102 V C 0.254 176.475 176.094 0.212 0.000 1.129 102 V CA 0.819 63.178 62.300 0.097 0.000 1.128 102 V CB 0.414 32.286 31.823 0.082 0.000 0.849 102 V HN 1.017 9.207 8.190 -0.000 0.000 0.475 103 W N -1.243 120.038 121.300 -0.031 0.000 3.153 103 W HA 0.650 5.307 4.660 -0.005 0.000 0.316 103 W C -1.520 174.981 176.519 -0.029 0.000 1.255 103 W CA -0.108 57.221 57.345 -0.026 0.000 1.192 103 W CB 1.264 30.708 29.460 -0.026 0.000 1.400 103 W HN -0.021 8.159 8.180 -0.000 0.000 0.568 104 A N 1.180 123.544 122.820 -0.760 0.000 2.606 104 A HA 0.543 4.861 4.320 -0.003 0.000 0.293 104 A C 0.301 177.087 177.584 -1.330 0.000 1.082 104 A CA 0.037 51.621 52.037 -0.755 0.000 0.685 104 A CB 1.204 19.980 19.000 -0.373 0.000 1.284 104 A HN 0.979 9.129 8.150 -0.000 0.000 0.408 105 T N -2.020 112.019 114.554 -0.858 0.000 3.014 105 T HA 0.376 4.724 4.350 -0.003 0.000 0.263 105 T C 1.551 176.029 174.700 -0.370 0.000 1.078 105 T CA 1.338 63.065 62.100 -0.622 0.000 1.135 105 T CB -0.107 68.613 68.868 -0.246 0.000 0.895 105 T HN 2.663 10.903 8.240 -0.000 0.000 0.480 106 G N 1.266 109.886 108.800 -0.300 0.000 2.159 106 G HA2 -0.323 3.635 3.960 -0.003 0.000 0.256 106 G HA3 -0.323 3.635 3.960 -0.003 0.000 0.256 106 G C 1.016 175.838 174.900 -0.130 0.000 0.977 106 G CA 0.795 45.777 45.100 -0.196 0.000 0.652 106 G HN 1.101 9.391 8.290 -0.000 0.000 0.531 107 S N -0.732 114.896 115.700 -0.121 0.000 2.561 107 S HA 0.505 4.973 4.470 -0.003 0.000 0.225 107 S C 1.232 175.795 174.600 -0.062 0.000 0.977 107 S CA 1.098 59.253 58.200 -0.074 0.000 0.926 107 S CB 0.645 63.812 63.200 -0.055 0.000 0.769 107 S HN 1.820 10.130 8.310 -0.000 0.000 0.533 108 G N 1.456 110.211 108.800 -0.076 0.000 2.766 108 G HA2 0.639 4.597 3.960 -0.003 0.000 0.288 108 G HA3 0.639 4.597 3.960 -0.003 0.000 0.288 108 G C -2.847 172.008 174.900 -0.074 0.000 1.408 108 G CA -1.281 43.781 45.100 -0.063 0.000 0.852 108 G HN 0.229 8.519 8.290 -0.000 0.000 0.487 109 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 109 P CA 0.000 63.072 63.100 -0.047 0.000 0.800 109 P CB 0.000 31.672 31.700 -0.046 0.000 0.726