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 2u2f_1_A DATA FIRST_RESID 1 DATA SEQUENCE AHKLFIGGLP NYLNDDQVKE LLTSFGPLKA FNLVKDSATG LSKGYAFCEY DATA SEQUENCE VDINVTDQAI AGLNGMQLGD KKLLVQRASV GAKNA 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 4.277 4.320 -0.071 0.000 0.244 1 A C 0.000 177.450 177.584 -0.223 0.000 1.274 1 A CA 0.000 51.995 52.037 -0.070 0.000 0.836 1 A CB 0.000 18.955 19.000 -0.075 0.000 0.831 2 H N -1.703 117.399 119.070 0.053 0.000 3.110 2 H HA 0.216 4.791 4.556 0.031 0.000 0.277 2 H C -1.859 173.500 175.328 0.053 0.000 1.571 2 H CA -0.026 56.048 56.048 0.043 0.000 1.206 2 H CB 2.986 32.773 29.762 0.042 0.000 1.852 2 H HN -0.368 7.988 8.280 0.127 0.000 0.629 3 K N 0.702 121.256 120.400 0.256 0.000 2.253 3 K HA 0.345 4.887 4.320 0.143 -0.136 0.277 3 K C -0.330 176.410 176.600 0.234 0.000 1.053 3 K CA -0.523 55.876 56.287 0.186 0.000 0.892 3 K CB 0.553 33.136 32.500 0.138 0.000 1.102 3 K HN 0.175 8.610 8.250 0.309 0.000 0.469 4 L N 3.516 124.853 121.223 0.190 0.000 2.417 4 L HA 0.065 4.690 4.340 0.199 -0.165 0.268 4 L C -1.001 176.039 176.870 0.283 0.000 1.158 4 L CA -0.125 54.828 54.840 0.189 0.000 0.819 4 L CB 1.091 43.192 42.059 0.070 0.000 1.112 4 L HN 0.204 8.503 8.230 0.116 0.000 0.458 5 F N 3.413 123.408 119.950 0.075 0.000 2.458 5 F HA 0.548 5.046 4.527 -0.290 -0.144 0.336 5 F C -2.225 173.486 175.800 -0.149 0.000 1.114 5 F CA -2.262 55.664 58.000 -0.125 0.000 0.987 5 F CB 3.905 42.848 39.000 -0.096 0.000 1.130 5 F HN 0.251 8.743 8.300 0.319 0.000 0.458 6 I N 6.720 126.553 120.570 -1.228 0.000 2.460 6 I HA 0.208 4.113 4.170 -0.441 0.000 0.277 6 I C -1.696 173.745 176.117 -1.126 0.000 1.057 6 I CA -1.076 59.738 61.300 -0.811 0.000 1.179 6 I CB 0.310 38.077 38.000 -0.388 0.000 1.329 6 I HN 0.167 7.548 8.210 -1.381 0.000 0.478 7 G N 5.088 113.343 108.800 -0.908 0.000 3.939 7 G HA2 0.268 4.224 3.960 -0.208 0.000 0.268 7 G HA3 0.268 4.556 3.960 0.548 0.000 0.268 7 G C -0.476 174.434 174.900 0.015 0.000 1.172 7 G CA -0.517 44.492 45.100 -0.151 0.000 1.614 7 G HN 0.081 8.013 8.290 -0.419 0.106 0.639 8 G N -0.279 108.471 108.800 -0.084 0.000 4.750 8 G HA2 0.176 4.137 3.960 0.002 0.000 0.266 8 G HA3 0.176 4.125 3.960 -0.018 0.000 0.266 8 G C -0.914 173.945 174.900 -0.068 0.000 1.000 8 G CA 0.193 45.273 45.100 -0.033 0.000 0.776 8 G HN -0.487 7.620 8.290 -0.186 0.071 0.357 9 L N 1.298 122.455 121.223 -0.111 0.000 2.452 9 L HA 0.179 4.439 4.340 -0.133 0.000 0.267 9 L C -1.279 175.490 176.870 -0.167 0.000 1.188 9 L CA -1.590 53.163 54.840 -0.145 0.000 0.821 9 L CB -0.168 41.787 42.059 -0.173 0.000 1.102 9 L HN -0.708 7.446 8.230 -0.126 0.000 0.470 10 P HA 0.031 4.333 4.420 -0.196 0.000 0.196 10 P C -1.004 176.085 177.300 -0.352 0.000 1.151 10 P CA 1.528 64.419 63.100 -0.350 0.000 0.857 10 P CB 0.717 31.989 31.700 -0.713 0.000 0.703 11 N N -7.463 110.910 118.700 -0.545 0.000 2.408 11 N HA -0.115 4.494 4.740 -0.219 0.000 0.332 11 N C -0.837 174.533 175.510 -0.232 0.000 0.852 11 N CA 0.657 53.536 53.050 -0.285 0.000 0.870 11 N CB -0.359 38.046 38.487 -0.136 0.000 2.360 11 N HN -0.249 7.532 8.380 -0.997 0.000 1.062 12 Y N -2.371 117.923 120.300 -0.009 0.000 2.465 12 Y HA 0.243 4.788 4.550 -0.007 0.000 0.311 12 Y C -1.001 174.898 175.900 -0.002 0.000 1.204 12 Y CA -1.218 56.879 58.100 -0.005 0.000 1.272 12 Y CB -0.581 37.877 38.460 -0.003 0.000 1.083 12 Y HN -0.374 7.191 8.280 -1.193 0.000 0.508 13 L N -0.058 121.119 121.223 -0.077 0.000 2.400 13 L HA 0.207 4.636 4.340 0.148 0.000 0.264 13 L C -0.149 176.735 176.870 0.024 0.000 1.061 13 L CA -0.866 53.988 54.840 0.024 0.000 0.799 13 L CB 2.146 44.167 42.059 -0.063 0.000 1.240 13 L HN -0.526 7.429 8.230 -0.273 0.111 0.461 14 N N -1.305 117.429 118.700 0.056 0.000 2.719 14 N HA 0.043 4.795 4.740 0.021 0.000 0.133 14 N C -0.522 175.045 175.510 0.095 0.000 1.637 14 N CA 0.564 53.645 53.050 0.051 0.000 1.184 14 N CB 0.342 38.862 38.487 0.056 0.000 0.995 14 N HN 0.046 8.473 8.380 0.077 0.000 0.423 15 D N -3.172 117.308 120.400 0.135 0.000 2.602 15 D HA 0.150 5.040 4.640 0.417 0.000 0.284 15 D C 1.006 177.447 176.300 0.235 0.000 1.065 15 D CA 1.386 55.553 54.000 0.277 0.000 0.923 15 D CB 1.154 42.079 40.800 0.207 0.000 1.373 15 D HN 0.018 8.450 8.370 0.102 0.000 0.492 16 D N -0.378 120.088 120.400 0.110 0.000 2.323 16 D HA -0.089 4.550 4.640 -0.002 0.000 0.209 16 D C 1.947 178.258 176.300 0.018 0.000 0.973 16 D CA 2.520 56.541 54.000 0.036 0.000 0.874 16 D CB 0.183 41.002 40.800 0.031 0.000 0.930 16 D HN 0.095 8.597 8.370 0.099 -0.072 0.521 17 Q N -0.224 119.609 119.800 0.055 0.000 2.061 17 Q HA -0.131 4.232 4.340 0.039 0.000 0.195 17 Q C 2.233 178.260 176.000 0.044 0.000 0.967 17 Q CA 3.270 59.106 55.803 0.055 0.000 0.829 17 Q CB 0.554 29.346 28.738 0.091 0.000 0.900 17 Q HN -0.139 8.411 8.270 0.082 -0.231 0.450 18 V N -1.833 118.134 119.914 0.088 0.000 2.913 18 V HA -0.343 3.815 4.120 0.063 0.000 0.260 18 V C 1.349 177.435 176.094 -0.012 0.000 1.098 18 V CA 2.683 65.053 62.300 0.116 0.000 1.121 18 V CB -0.897 31.080 31.823 0.256 0.000 0.714 18 V HN 0.075 8.338 8.190 0.122 0.000 0.487 19 K N 0.243 120.513 120.400 -0.217 0.000 2.044 19 K HA -0.226 3.426 4.320 -1.114 0.000 0.204 19 K C 1.204 177.635 176.600 -0.282 0.000 1.045 19 K CA 2.884 58.772 56.287 -0.665 0.000 0.951 19 K CB -0.010 32.045 32.500 -0.742 0.000 0.738 19 K HN -0.546 7.525 8.250 -0.067 0.139 0.443 20 E N -0.685 119.430 120.200 -0.143 0.000 2.333 20 E HA -0.303 4.006 4.350 -0.069 0.000 0.200 20 E C 1.371 177.951 176.600 -0.032 0.000 1.010 20 E CA 2.412 58.772 56.400 -0.067 0.000 0.841 20 E CB -0.454 29.225 29.700 -0.034 0.000 0.757 20 E HN -0.540 7.636 8.360 -0.118 0.113 0.508 21 L N -3.377 117.831 121.223 -0.025 0.000 2.068 21 L HA -0.188 4.169 4.340 0.029 0.000 0.204 21 L C 2.148 179.067 176.870 0.081 0.000 1.076 21 L CA 2.502 57.358 54.840 0.026 0.000 0.753 21 L CB 0.361 42.440 42.059 0.033 0.000 0.910 21 L HN -0.786 7.352 8.230 -0.053 0.060 0.439 22 L N -5.160 116.092 121.223 0.048 0.000 2.627 22 L HA -0.071 4.442 4.340 0.289 0.000 0.232 22 L C 0.977 178.001 176.870 0.257 0.000 1.150 22 L CA 0.889 55.824 54.840 0.159 0.000 0.917 22 L CB -0.678 41.386 42.059 0.009 0.000 1.104 22 L HN -0.827 7.376 8.230 -0.044 0.000 0.445 23 T N -1.169 113.465 114.554 0.134 0.000 3.044 23 T HA 0.091 4.801 4.350 0.281 -0.191 0.260 23 T C -0.178 174.574 174.700 0.088 0.000 1.019 23 T CA 0.416 62.600 62.100 0.140 0.000 0.921 23 T CB -0.542 68.329 68.868 0.006 0.000 1.053 23 T HN -0.484 7.648 8.240 0.056 0.141 0.533 24 S N 0.857 116.590 115.700 0.055 0.000 2.447 24 S HA -0.206 4.195 4.470 -0.115 0.000 0.233 24 S C 0.866 175.305 174.600 -0.270 0.000 1.006 24 S CA 2.382 60.500 58.200 -0.138 0.000 0.957 24 S CB 0.073 63.129 63.200 -0.240 0.000 0.773 24 S HN -0.686 7.640 8.310 0.122 0.057 0.507 25 F N -2.216 117.709 119.950 -0.043 0.000 2.473 25 F HA -0.009 4.450 4.527 -0.113 0.000 0.294 25 F C -0.572 175.101 175.800 -0.212 0.000 1.103 25 F CA 0.713 58.620 58.000 -0.154 0.000 1.442 25 F CB 1.109 39.951 39.000 -0.264 0.000 1.097 25 F HN 0.003 8.452 8.300 0.303 0.032 0.547 26 G N -4.125 104.683 108.800 0.012 0.000 2.317 26 G HA2 0.016 3.974 3.960 -0.004 0.000 0.293 26 G HA3 0.016 3.924 3.960 -0.087 0.000 0.293 26 G C -3.528 171.449 174.900 0.129 0.000 1.287 26 G CA -0.885 44.211 45.100 -0.007 0.000 0.850 26 G HN -0.774 7.485 8.290 0.121 0.103 0.515 27 P HA 0.284 4.771 4.420 0.111 0.000 0.278 27 P C -1.266 176.198 177.300 0.272 0.000 1.238 27 P CA -0.658 62.531 63.100 0.148 0.000 0.794 27 P CB 1.043 32.794 31.700 0.085 0.000 0.955 28 L N 0.579 121.907 121.223 0.174 0.000 2.295 28 L HA 0.310 4.845 4.340 0.209 -0.070 0.285 28 L C 0.493 177.412 176.870 0.083 0.000 1.035 28 L CA -0.976 53.930 54.840 0.110 0.000 0.806 28 L CB 1.184 43.202 42.059 -0.068 0.000 1.214 28 L HN 0.247 8.532 8.230 0.092 0.000 0.426 29 K N 5.336 125.787 120.400 0.085 0.000 2.432 29 K HA -0.092 4.270 4.320 0.070 0.000 0.196 29 K C -0.623 176.019 176.600 0.068 0.000 1.038 29 K CA 0.446 56.776 56.287 0.072 0.000 0.986 29 K CB 0.651 33.192 32.500 0.068 0.000 0.782 29 K HN 0.511 8.630 8.250 0.095 0.188 0.485 30 A N -2.556 120.309 122.820 0.075 0.000 2.587 30 A HA 0.204 4.590 4.320 0.110 0.000 0.293 30 A C -2.460 175.252 177.584 0.212 0.000 1.087 30 A CA -0.383 51.719 52.037 0.110 0.000 0.692 30 A CB 2.889 21.935 19.000 0.077 0.000 1.291 30 A HN -0.573 7.560 8.150 0.051 0.047 0.407 31 F N 0.589 120.543 119.950 0.007 0.000 2.665 31 F HA 0.507 5.145 4.527 0.001 -0.111 0.308 31 F C -2.600 173.223 175.800 0.038 0.000 1.112 31 F CA -0.849 57.157 58.000 0.010 0.000 0.972 31 F CB 3.937 42.937 39.000 -0.001 0.000 1.295 31 F HN -0.142 8.272 8.300 0.191 0.000 0.440 32 N N 2.935 121.136 118.700 -0.832 0.000 3.046 32 N HA 0.075 4.485 4.740 -0.550 0.000 0.243 32 N C -2.819 172.276 175.510 -0.691 0.000 1.452 32 N CA -0.456 52.242 53.050 -0.587 0.000 0.882 32 N CB 3.031 41.447 38.487 -0.118 0.000 1.425 32 N HN 0.389 8.126 8.380 -1.071 0.000 0.517 33 L N -1.141 119.838 121.223 -0.408 0.000 2.393 33 L HA 0.210 4.338 4.340 -0.353 0.000 0.260 33 L C -1.761 174.972 176.870 -0.227 0.000 1.002 33 L CA -0.470 54.170 54.840 -0.333 0.000 0.818 33 L CB 3.227 45.100 42.059 -0.311 0.000 1.369 33 L HN -0.088 7.965 8.230 -0.295 0.000 0.412 34 V N 2.120 121.824 119.914 -0.350 0.000 2.419 34 V HA 0.266 4.225 4.120 -0.268 0.000 0.287 34 V C -1.942 173.820 176.094 -0.553 0.000 1.017 34 V CA -0.994 61.014 62.300 -0.487 0.000 0.844 34 V CB 0.616 31.877 31.823 -0.937 0.000 1.011 34 V HN 0.626 8.575 8.190 -0.402 0.000 0.429 35 K N 3.932 124.141 120.400 -0.319 0.000 2.569 35 K HA 0.149 4.400 4.320 -0.267 -0.092 0.259 35 K C -2.084 174.434 176.600 -0.137 0.000 0.932 35 K CA -0.727 55.420 56.287 -0.234 0.000 0.833 35 K CB 3.119 35.504 32.500 -0.192 0.000 1.340 35 K HN -0.326 7.783 8.250 -0.234 0.000 0.429 36 D N 2.757 123.098 120.400 -0.098 0.000 2.182 36 D HA -0.216 4.396 4.640 -0.047 0.000 0.193 36 D C 0.605 176.874 176.300 -0.051 0.000 0.999 36 D CA 2.643 56.610 54.000 -0.056 0.000 0.850 36 D CB -0.037 40.742 40.800 -0.035 0.000 0.994 36 D HN 0.255 8.649 8.370 -0.101 -0.085 0.450 37 S N -3.667 112.005 115.700 -0.048 0.000 3.419 37 S HA -0.466 3.985 4.470 -0.032 0.000 0.350 37 S C -1.075 173.508 174.600 -0.028 0.000 1.128 37 S CA 1.695 59.872 58.200 -0.038 0.000 0.999 37 S CB -0.936 62.236 63.200 -0.048 0.000 0.923 37 S HN -0.105 8.176 8.310 -0.048 0.000 0.522 38 A N -2.381 120.425 122.820 -0.023 0.000 1.937 38 A HA 0.297 4.608 4.320 -0.015 0.000 0.198 38 A C 0.036 177.614 177.584 -0.011 0.000 1.635 38 A CA 1.149 53.176 52.037 -0.016 0.000 1.111 38 A CB 1.147 20.138 19.000 -0.016 0.000 1.165 38 A HN 0.162 8.253 8.150 -0.024 0.045 0.460 39 T N -2.566 111.982 114.554 -0.010 0.000 2.975 39 T HA 0.145 4.492 4.350 -0.005 0.000 0.257 39 T C 0.888 175.584 174.700 -0.006 0.000 1.003 39 T CA 0.430 62.526 62.100 -0.006 0.000 0.932 39 T CB 1.615 70.481 68.868 -0.004 0.000 1.087 39 T HN -0.328 8.148 8.240 -0.013 -0.244 0.512 40 G N 0.393 109.187 108.800 -0.009 0.000 2.173 40 G HA2 -0.262 3.692 3.960 -0.009 0.000 0.142 40 G HA3 -0.262 3.695 3.960 -0.005 0.000 0.142 40 G C -1.425 173.469 174.900 -0.009 0.000 1.019 40 G CA -0.144 44.951 45.100 -0.008 0.000 0.699 40 G HN -0.501 7.870 8.290 -0.013 -0.089 0.495 41 L N 0.268 121.483 121.223 -0.013 0.000 2.397 41 L HA 0.507 4.842 4.340 -0.008 0.000 0.266 41 L C -1.278 175.575 176.870 -0.028 0.000 1.040 41 L CA -1.229 53.603 54.840 -0.013 0.000 0.800 41 L CB 1.923 43.978 42.059 -0.006 0.000 1.324 41 L HN -0.281 8.208 8.230 -0.015 -0.269 0.469 42 S N -2.780 112.902 115.700 -0.030 0.000 2.423 42 S HA 0.175 4.598 4.470 -0.079 0.000 0.213 42 S C 0.094 174.658 174.600 -0.059 0.000 1.131 42 S CA -1.228 56.937 58.200 -0.057 0.000 1.155 42 S CB 0.828 63.998 63.200 -0.050 0.000 1.202 42 S HN -0.047 8.254 8.310 -0.015 0.000 0.441 43 K N 5.206 125.546 120.400 -0.100 0.000 2.032 43 K HA -0.289 4.063 4.320 0.054 0.000 0.218 43 K C 1.207 177.788 176.600 -0.032 0.000 1.054 43 K CA 1.680 57.918 56.287 -0.081 0.000 0.941 43 K CB -0.295 31.965 32.500 -0.399 0.000 0.720 43 K HN 0.436 8.703 8.250 -0.127 -0.093 0.449 44 G N -3.393 105.304 108.800 -0.171 0.000 2.167 44 G HA2 -0.257 3.623 3.960 -0.133 0.000 0.194 44 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.194 44 G C -1.873 173.001 174.900 -0.045 0.000 1.027 44 G CA 0.033 45.082 45.100 -0.085 0.000 0.717 44 G HN -0.391 7.723 8.290 -0.293 0.000 0.501 45 Y N -6.246 113.947 120.300 -0.178 0.000 2.656 45 Y HA 1.004 5.463 4.550 -0.488 -0.202 0.334 45 Y C -3.092 172.520 175.900 -0.479 0.000 1.179 45 Y CA -2.554 55.299 58.100 -0.411 0.000 1.050 45 Y CB 1.519 39.769 38.460 -0.349 0.000 1.308 45 Y HN -0.622 7.288 8.280 -0.617 0.000 0.456 46 A N -2.472 120.046 122.820 -0.503 0.000 2.583 46 A HA 0.686 4.888 4.320 -0.319 -0.072 0.299 46 A C -2.643 174.508 177.584 -0.723 0.000 1.258 46 A CA -1.427 50.343 52.037 -0.445 0.000 0.682 46 A CB 3.249 22.068 19.000 -0.302 0.000 1.332 46 A HN 0.033 7.610 8.150 -0.780 0.105 0.485 47 F N -4.708 115.202 119.950 -0.066 0.000 2.626 47 F HA 1.103 5.829 4.527 0.038 -0.176 0.311 47 F C -1.344 174.482 175.800 0.042 0.000 1.088 47 F CA -1.006 57.003 58.000 0.016 0.000 0.949 47 F CB 5.449 44.485 39.000 0.060 0.000 1.322 47 F HN -0.296 7.831 8.300 -0.099 0.114 0.461 48 C N -3.778 115.690 119.300 0.281 0.000 3.259 48 C HA 0.341 5.077 4.460 0.292 -0.100 0.344 48 C C -2.509 172.502 174.990 0.034 0.000 1.401 48 C CA -2.024 57.116 59.018 0.203 0.000 1.219 48 C CB 3.551 31.392 27.740 0.169 0.000 1.521 48 C HN 0.499 8.921 8.230 0.320 0.000 0.455 49 E N -3.147 117.003 120.200 -0.083 0.000 2.363 49 E HA 0.382 4.662 4.350 -0.118 0.000 0.281 49 E C -1.341 175.145 176.600 -0.191 0.000 0.953 49 E CA -0.786 55.548 56.400 -0.111 0.000 0.778 49 E CB 4.336 34.047 29.700 0.019 0.000 1.220 49 E HN -0.010 8.310 8.360 -0.068 0.000 0.431 50 Y N 1.105 121.446 120.300 0.068 0.000 2.519 50 Y HA 0.236 4.946 4.550 0.050 -0.130 0.324 50 Y C 0.468 176.391 175.900 0.037 0.000 1.214 50 Y CA 0.224 58.353 58.100 0.049 0.000 1.260 50 Y CB 1.607 40.091 38.460 0.039 0.000 1.311 50 Y HN 0.215 8.522 8.280 0.046 0.000 0.505 51 V N 0.330 120.390 119.914 0.243 0.000 2.535 51 V HA -0.175 4.006 4.120 0.101 0.000 0.246 51 V C 0.544 176.697 176.094 0.097 0.000 1.045 51 V CA 1.342 63.717 62.300 0.125 0.000 1.058 51 V CB 0.157 32.036 31.823 0.094 0.000 0.689 51 V HN 0.062 8.429 8.190 0.295 0.000 0.461 52 D N -1.889 118.571 120.400 0.099 0.000 2.387 52 D HA 0.157 4.822 4.640 0.041 0.000 0.255 52 D C 0.567 176.909 176.300 0.070 0.000 1.081 52 D CA -1.058 52.974 54.000 0.054 0.000 0.994 52 D CB 2.766 43.575 40.800 0.015 0.000 1.127 52 D HN -0.527 7.915 8.370 0.121 0.000 0.513 53 I N 0.992 121.587 120.570 0.042 0.000 2.512 53 I HA -0.160 4.134 4.170 0.076 -0.078 0.247 53 I C 0.905 177.041 176.117 0.033 0.000 1.094 53 I CA 2.072 63.400 61.300 0.048 0.000 1.427 53 I CB 0.534 38.550 38.000 0.025 0.000 1.149 53 I HN 0.088 8.313 8.210 0.026 0.000 0.438 54 N N 0.037 118.742 118.700 0.008 0.000 2.091 54 N HA -0.335 4.403 4.740 -0.004 0.000 0.193 54 N C 1.850 177.331 175.510 -0.048 0.000 1.021 54 N CA 3.291 56.335 53.050 -0.011 0.000 0.862 54 N CB -0.432 38.048 38.487 -0.012 0.000 1.018 54 N HN 0.112 8.496 8.380 0.008 0.000 0.429 55 V N -2.486 117.380 119.914 -0.081 0.000 2.317 55 V HA -0.423 3.579 4.120 -0.196 0.000 0.251 55 V C 2.029 177.960 176.094 -0.273 0.000 1.065 55 V CA 3.775 65.937 62.300 -0.231 0.000 1.049 55 V CB -0.704 30.905 31.823 -0.357 0.000 0.651 55 V HN -0.034 8.122 8.190 -0.052 0.003 0.450 56 T N 2.177 116.727 114.554 -0.006 0.000 2.652 56 T HA -0.388 4.245 4.350 0.471 0.000 0.267 56 T C 1.408 176.107 174.700 -0.002 0.000 1.039 56 T CA 5.278 67.495 62.100 0.195 0.000 1.153 56 T CB -0.621 68.393 68.868 0.245 0.000 0.863 56 T HN -0.356 7.821 8.240 0.053 0.094 0.428 57 D N -0.717 119.671 120.400 -0.020 0.000 2.311 57 D HA -0.215 4.410 4.640 -0.025 0.000 0.212 57 D C 1.918 178.143 176.300 -0.124 0.000 0.972 57 D CA 3.138 57.112 54.000 -0.045 0.000 0.887 57 D CB 0.017 40.807 40.800 -0.017 0.000 0.915 57 D HN -0.604 7.769 8.370 0.005 0.000 0.497 58 Q N 0.178 119.850 119.800 -0.213 0.000 2.123 58 Q HA -0.274 3.972 4.340 -0.157 0.000 0.196 58 Q C 1.715 177.215 176.000 -0.833 0.000 0.958 58 Q CA 2.603 58.215 55.803 -0.318 0.000 0.841 58 Q CB 0.111 28.733 28.738 -0.194 0.000 0.915 58 Q HN -0.416 7.541 8.270 -0.196 0.195 0.455 59 A N -0.521 121.623 122.820 -1.127 0.000 1.972 59 A HA -0.254 2.122 4.320 -3.239 0.000 0.219 59 A C 2.262 179.546 177.584 -0.500 0.000 1.169 59 A CA 2.912 54.113 52.037 -1.395 0.000 0.635 59 A CB -0.575 18.154 19.000 -0.451 0.000 0.810 59 A HN -0.359 7.276 8.150 -0.730 0.077 0.446 60 I N -4.008 116.403 120.570 -0.263 0.000 2.546 60 I HA -0.354 3.785 4.170 -0.051 0.000 0.255 60 I C 1.329 177.406 176.117 -0.065 0.000 1.163 60 I CA 2.668 63.912 61.300 -0.094 0.000 1.457 60 I CB -0.049 37.927 38.000 -0.040 0.000 1.092 60 I HN -0.574 7.459 8.210 -0.260 0.021 0.434 61 A N -1.445 121.319 122.820 -0.094 0.000 2.119 61 A HA -0.095 4.227 4.320 0.003 0.000 0.216 61 A C 0.677 178.295 177.584 0.056 0.000 1.152 61 A CA 1.542 53.572 52.037 -0.011 0.000 0.708 61 A CB -0.104 18.895 19.000 -0.002 0.000 0.805 61 A HN -0.618 7.298 8.150 -0.175 0.129 0.460 62 G N -4.447 104.405 108.800 0.087 0.000 3.774 62 G HA2 0.113 4.191 3.960 0.197 0.000 0.287 62 G HA3 0.113 4.423 3.960 0.584 0.000 0.287 62 G C -1.091 173.940 174.900 0.218 0.000 1.030 62 G CA 0.142 45.406 45.100 0.274 0.000 0.824 62 G HN -0.475 7.608 8.290 -0.066 0.167 0.518 63 L N -1.637 119.651 121.223 0.107 0.000 2.230 63 L HA 0.093 4.500 4.340 0.110 0.000 0.164 63 L C -0.399 176.505 176.870 0.058 0.000 1.237 63 L CA 0.010 54.906 54.840 0.093 0.000 1.030 63 L CB 1.694 43.805 42.059 0.088 0.000 2.103 63 L HN -0.878 7.223 8.230 0.057 0.163 0.490 64 N N 2.226 120.950 118.700 0.039 0.000 2.236 64 N HA -0.364 4.473 4.740 0.046 -0.070 0.274 64 N C 0.687 176.220 175.510 0.038 0.000 1.339 64 N CA 1.450 54.523 53.050 0.039 0.000 0.845 64 N CB -0.079 38.425 38.487 0.029 0.000 1.091 64 N HN -0.586 7.809 8.380 0.024 0.000 0.489 65 G N 5.352 114.176 108.800 0.039 0.000 2.683 65 G HA2 -0.263 3.716 3.960 0.032 0.000 0.234 65 G HA3 -0.263 3.716 3.960 0.032 0.000 0.234 65 G C -1.434 173.488 174.900 0.037 0.000 1.135 65 G CA -0.041 45.080 45.100 0.034 0.000 0.975 65 G HN 0.051 8.366 8.290 0.042 0.000 0.511 66 M N 0.274 119.897 119.600 0.039 0.000 2.353 66 M HA 0.181 4.684 4.480 0.038 0.000 0.218 66 M C -1.420 174.900 176.300 0.034 0.000 1.044 66 M CA -0.767 54.557 55.300 0.039 0.000 0.615 66 M CB 0.678 33.306 32.600 0.047 0.000 1.531 66 M HN -0.291 8.022 8.290 0.039 0.000 0.378 67 Q N 2.554 122.373 119.800 0.031 0.000 2.730 67 Q HA -0.187 4.274 4.340 0.028 -0.104 0.255 67 Q C -1.500 174.517 176.000 0.029 0.000 1.155 67 Q CA 1.718 57.538 55.803 0.028 0.000 1.035 67 Q CB 0.832 29.585 28.738 0.025 0.000 1.335 67 Q HN -0.350 7.938 8.270 0.029 0.000 0.556 68 L N 1.421 122.660 121.223 0.028 0.000 3.383 68 L HA 0.327 4.687 4.340 0.033 0.000 0.169 68 L C -0.726 176.161 176.870 0.029 0.000 1.161 68 L CA 0.840 55.699 54.840 0.031 0.000 0.847 68 L CB 1.760 43.839 42.059 0.032 0.000 1.514 68 L HN -0.032 8.214 8.230 0.026 0.000 0.582 69 G N -2.919 105.897 108.800 0.028 0.000 2.641 69 G HA2 -0.080 3.894 3.960 0.023 0.000 0.211 69 G HA3 -0.080 3.897 3.960 0.028 0.000 0.211 69 G C -0.552 174.361 174.900 0.022 0.000 1.338 69 G CA 0.471 45.586 45.100 0.025 0.000 0.572 69 G HN -0.183 8.123 8.290 0.027 0.000 1.023 70 D N -1.185 119.229 120.400 0.022 0.000 2.527 70 D HA 0.184 4.834 4.640 0.018 0.000 0.224 70 D C -0.802 175.510 176.300 0.020 0.000 1.217 70 D CA 0.480 54.492 54.000 0.020 0.000 0.819 70 D CB 1.302 42.114 40.800 0.019 0.000 1.061 70 D HN -0.019 8.365 8.370 0.024 0.000 0.515 71 K N -1.066 119.348 120.400 0.022 0.000 2.480 71 K HA 0.191 4.525 4.320 0.024 0.000 0.258 71 K C -2.282 174.334 176.600 0.026 0.000 0.990 71 K CA -1.130 55.171 56.287 0.024 0.000 0.857 71 K CB 3.159 35.674 32.500 0.024 0.000 1.384 71 K HN -0.683 7.581 8.250 0.023 0.000 0.446 72 K N 0.895 121.314 120.400 0.031 0.000 2.221 72 K HA 0.156 4.494 4.320 0.030 0.000 0.258 72 K C -1.341 175.283 176.600 0.041 0.000 0.944 72 K CA -1.651 54.655 56.287 0.033 0.000 0.823 72 K CB 1.643 34.161 32.500 0.031 0.000 1.113 72 K HN 0.199 8.469 8.250 0.033 0.000 0.431 73 L N 3.244 124.490 121.223 0.038 0.000 2.565 73 L HA -0.065 4.293 4.340 0.030 0.000 0.275 73 L C -0.009 176.899 176.870 0.063 0.000 1.137 73 L CA 0.164 55.027 54.840 0.039 0.000 0.915 73 L CB -1.125 40.953 42.059 0.033 0.000 1.232 73 L HN 0.505 8.756 8.230 0.034 0.000 0.473 74 L N 6.958 128.243 121.223 0.102 0.000 2.583 74 L HA 0.052 4.463 4.340 0.119 0.000 0.239 74 L C -0.839 176.167 176.870 0.228 0.000 1.347 74 L CA -0.770 54.177 54.840 0.179 0.000 1.246 74 L CB -1.999 40.234 42.059 0.290 0.000 1.496 74 L HN -0.102 8.077 8.230 0.097 0.110 0.413 75 V N 4.173 124.159 119.914 0.119 0.000 2.348 75 V HA 0.573 4.993 4.120 0.098 -0.241 0.270 75 V C -0.622 175.539 176.094 0.112 0.000 1.037 75 V CA -1.395 60.963 62.300 0.097 0.000 0.872 75 V CB -0.880 30.967 31.823 0.041 0.000 1.002 75 V HN -0.269 7.907 8.190 0.085 0.065 0.464 76 Q N 6.379 126.275 119.800 0.161 0.000 2.878 76 Q HA 0.385 4.767 4.340 0.070 0.000 0.341 76 Q C -1.852 174.222 176.000 0.123 0.000 0.824 76 Q CA -2.025 53.842 55.803 0.106 0.000 0.811 76 Q CB 2.236 31.017 28.738 0.073 0.000 1.364 76 Q HN 0.066 8.488 8.270 0.253 0.000 0.514 77 R N -1.274 119.275 120.500 0.082 0.000 2.242 77 R HA -0.007 4.404 4.340 0.120 0.000 0.334 77 R C -0.392 175.956 176.300 0.079 0.000 1.071 77 R CA 0.256 56.408 56.100 0.087 0.000 0.922 77 R CB 0.151 30.483 30.300 0.052 0.000 1.023 77 R HN 0.363 8.664 8.270 0.053 0.000 0.458 78 A N 7.843 130.760 122.820 0.162 0.000 3.015 78 A HA 0.132 4.502 4.320 0.083 0.000 0.293 78 A C -1.693 175.910 177.584 0.032 0.000 1.572 78 A CA -0.354 51.788 52.037 0.175 0.000 1.274 78 A CB -0.913 18.404 19.000 0.529 0.000 1.156 78 A HN 0.212 8.489 8.150 0.212 0.000 0.562 79 S N 1.534 117.164 115.700 -0.117 0.000 2.787 79 S HA 0.058 4.393 4.470 -0.225 0.000 0.140 79 S C -0.706 173.699 174.600 -0.326 0.000 1.240 79 S CA 0.578 58.582 58.200 -0.327 0.000 1.163 79 S CB 0.764 63.458 63.200 -0.842 0.000 1.652 79 S HN -0.319 7.893 8.310 -0.104 0.036 0.443 80 V N 6.220 126.021 119.914 -0.188 0.000 3.608 80 V HA 0.250 4.277 4.120 -0.154 0.000 0.203 80 V C -0.324 175.703 176.094 -0.112 0.000 1.154 80 V CA -0.003 62.211 62.300 -0.143 0.000 1.386 80 V CB 0.510 32.267 31.823 -0.110 0.000 1.486 80 V HN -0.271 7.828 8.190 -0.151 0.000 0.491 81 G N 1.050 109.796 108.800 -0.090 0.000 2.468 81 G HA2 -0.219 3.704 3.960 -0.062 0.000 0.311 81 G HA3 -0.219 3.701 3.960 -0.068 0.000 0.311 81 G C -1.406 173.461 174.900 -0.054 0.000 0.942 81 G CA 0.515 45.574 45.100 -0.068 0.000 0.893 81 G HN -0.031 8.203 8.290 -0.093 0.000 0.513 82 A N -3.186 119.602 122.820 -0.054 0.000 2.374 82 A HA 0.441 4.743 4.320 -0.029 0.000 0.317 82 A C -0.492 177.073 177.584 -0.030 0.000 1.094 82 A CA -0.793 51.222 52.037 -0.037 0.000 0.765 82 A CB 1.704 20.682 19.000 -0.037 0.000 1.268 82 A HN -0.417 7.663 8.150 -0.062 0.033 0.438 83 K N 1.384 121.771 120.400 -0.022 0.000 2.373 83 K HA 0.073 4.380 4.320 -0.022 0.000 0.202 83 K C -0.517 176.075 176.600 -0.014 0.000 1.025 83 K CA -0.060 56.215 56.287 -0.019 0.000 1.115 83 K CB 0.121 32.612 32.500 -0.016 0.000 0.858 83 K HN 0.264 8.504 8.250 -0.018 0.000 0.525 84 N N 0.694 119.387 118.700 -0.012 0.000 2.555 84 N HA -0.042 4.694 4.740 -0.006 0.000 0.244 84 N C -0.327 175.178 175.510 -0.008 0.000 1.114 84 N CA 0.151 53.196 53.050 -0.007 0.000 0.963 84 N CB -0.477 38.009 38.487 -0.002 0.000 1.276 84 N HN -0.408 7.894 8.380 -0.014 0.070 0.510 85 A N 0.000 122.815 122.820 -0.009 0.000 2.254 85 A HA 0.000 4.314 4.320 -0.009 0.000 0.244 85 A CA 0.000 52.031 52.037 -0.009 0.000 0.836 85 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 85 A HN 0.000 8.145 8.150 -0.009 0.000 0.486