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 1bnp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSKRKAPQET LNGGITDMLV ELANFEKNVS QAIHKYNAYR KAASVIAKYP DATA SEQUENCE HKIKSGAEAK KLPGVGTKIA EKIDEFLATG KLRKLEK 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 M HA 0.000 4.474 4.480 -0.009 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 S N 3.416 119.112 115.700 -0.007 0.000 3.551 2 S HA -0.056 4.411 4.470 -0.005 0.000 0.547 2 S C -0.424 174.173 174.600 -0.004 0.000 0.699 2 S CA 0.392 58.589 58.200 -0.005 0.000 1.399 2 S CB 0.262 63.459 63.200 -0.005 0.000 0.922 2 S HN 0.145 8.451 8.310 -0.008 0.000 0.818 3 K N 4.344 124.742 120.400 -0.004 0.000 2.056 3 K HA 0.084 4.403 4.320 -0.003 0.000 0.205 3 K C 1.147 177.746 176.600 -0.001 0.000 1.035 3 K CA 0.842 57.127 56.287 -0.003 0.000 0.955 3 K CB 0.197 32.695 32.500 -0.003 0.000 0.769 3 K HN 0.136 8.383 8.250 -0.004 0.000 0.447 4 R N -2.095 118.405 120.500 -0.001 0.000 3.749 4 R HA 0.160 4.500 4.340 -0.000 0.000 0.142 4 R C -0.939 175.361 176.300 0.000 0.000 0.750 4 R CA 0.558 56.658 56.100 0.000 0.000 1.004 4 R CB 1.384 31.685 30.300 0.001 0.000 1.509 4 R HN -0.265 8.004 8.270 -0.001 0.000 0.494 5 K N -1.224 119.177 120.400 0.001 0.000 2.633 5 K HA 0.147 4.467 4.320 0.000 0.000 0.320 5 K C -2.190 174.411 176.600 0.002 0.000 1.312 5 K CA -0.100 56.188 56.287 0.001 0.000 1.081 5 K CB 1.235 33.736 32.500 0.002 0.000 1.406 5 K HN -0.367 7.884 8.250 0.001 0.000 0.519 6 A N 4.970 127.790 122.820 0.001 0.000 2.302 6 A HA 0.413 4.735 4.320 0.003 0.000 0.285 6 A C -1.881 175.705 177.584 0.002 0.000 1.105 6 A CA -1.047 50.991 52.037 0.001 0.000 0.816 6 A CB -0.623 18.375 19.000 -0.002 0.000 1.067 6 A HN 0.016 8.166 8.150 -0.001 0.000 0.489 7 P HA 0.033 4.456 4.420 0.006 0.000 0.271 7 P C -0.312 176.991 177.300 0.004 0.000 1.244 7 P CA -0.323 62.780 63.100 0.006 0.000 0.793 7 P CB 0.612 32.318 31.700 0.009 0.000 0.984 8 Q N -0.161 119.641 119.800 0.005 0.000 2.165 8 Q HA -0.041 4.300 4.340 0.002 0.000 0.197 8 Q C 0.523 176.526 176.000 0.005 0.000 0.952 8 Q CA 1.800 57.605 55.803 0.004 0.000 0.848 8 Q CB 0.098 28.838 28.738 0.004 0.000 0.931 8 Q HN 0.239 8.512 8.270 0.005 0.000 0.470 9 E N -1.359 118.846 120.200 0.008 0.000 2.651 9 E HA 0.359 4.715 4.350 0.010 0.000 0.213 9 E C -1.280 175.328 176.600 0.014 0.000 1.028 9 E CA -0.764 55.643 56.400 0.011 0.000 1.183 9 E CB -0.338 29.370 29.700 0.012 0.000 1.188 9 E HN -0.039 8.326 8.360 0.008 0.000 0.444 10 T N -3.296 111.265 114.554 0.012 0.000 0.541 10 T HA -0.266 4.092 4.350 0.014 0.000 0.774 10 T C -0.502 174.211 174.700 0.022 0.000 0.992 10 T CA 0.600 62.710 62.100 0.016 0.000 4.077 10 T CB 0.143 69.022 68.868 0.018 0.000 2.303 10 T HN -0.492 7.678 8.240 0.008 0.074 0.398 11 L N -0.209 121.032 121.223 0.030 0.000 2.255 11 L HA 0.124 4.477 4.340 0.021 0.000 0.196 11 L C -0.624 176.263 176.870 0.029 0.000 1.202 11 L CA 1.158 56.015 54.840 0.029 0.000 0.819 11 L CB 0.512 42.593 42.059 0.036 0.000 1.006 11 L HN 0.441 8.693 8.230 0.036 0.000 0.480 12 N N -3.314 115.408 118.700 0.038 0.000 2.500 12 N HA 0.008 4.770 4.740 0.037 0.000 0.292 12 N C 0.698 176.245 175.510 0.062 0.000 0.775 12 N CA 0.370 53.441 53.050 0.036 0.000 1.052 12 N CB 1.015 39.510 38.487 0.012 0.000 1.737 12 N HN -0.072 8.338 8.380 0.049 0.000 1.182 13 G N -0.386 108.455 108.800 0.067 0.000 2.800 13 G HA2 -0.130 3.891 3.960 0.101 0.000 0.190 13 G HA3 -0.130 4.169 3.960 0.129 -0.262 0.190 13 G C 0.073 175.066 174.900 0.155 0.000 1.468 13 G CA 0.542 45.712 45.100 0.116 0.000 0.840 13 G HN -0.078 8.239 8.290 0.044 0.000 0.588 14 G N 0.254 109.153 108.800 0.165 0.000 2.171 14 G HA2 -0.299 3.895 3.960 0.008 0.000 0.238 14 G HA3 -0.299 3.671 3.960 0.017 0.000 0.238 14 G C 0.612 175.501 174.900 -0.018 0.000 1.039 14 G CA 0.057 45.183 45.100 0.043 0.000 0.759 14 G HN -0.385 8.063 8.290 0.263 0.000 0.501 15 I N -0.281 120.365 120.570 0.126 0.000 2.260 15 I HA -0.308 4.078 4.170 0.360 0.000 0.237 15 I C 0.635 176.769 176.117 0.028 0.000 1.075 15 I CA 3.175 64.594 61.300 0.198 0.000 1.376 15 I CB -0.049 38.130 38.000 0.298 0.000 1.107 15 I HN -0.324 8.008 8.210 0.203 0.000 0.420 16 T N -1.121 113.450 114.554 0.028 0.000 2.977 16 T HA -0.399 3.964 4.350 0.021 0.000 0.271 16 T C 1.313 175.953 174.700 -0.101 0.000 1.105 16 T CA 3.134 65.216 62.100 -0.030 0.000 1.116 16 T CB -0.539 68.285 68.868 -0.073 0.000 0.878 16 T HN 0.465 8.751 8.240 0.076 0.000 0.509 17 D N 1.293 121.600 120.400 -0.154 0.000 2.110 17 D HA -0.152 4.413 4.640 -0.125 0.000 0.202 17 D C 1.381 177.545 176.300 -0.228 0.000 0.975 17 D CA 3.565 57.464 54.000 -0.167 0.000 0.839 17 D CB -0.521 40.184 40.800 -0.159 0.000 0.996 17 D HN 0.019 8.250 8.370 -0.147 0.051 0.464 18 M N -0.337 119.000 119.600 -0.439 0.000 2.492 18 M HA -0.173 4.100 4.480 -0.344 0.000 0.262 18 M C 1.890 177.986 176.300 -0.341 0.000 1.090 18 M CA 2.473 57.434 55.300 -0.565 0.000 1.110 18 M CB 0.152 31.907 32.600 -1.409 0.000 1.407 18 M HN -0.837 7.132 8.290 -0.534 0.000 0.470 19 L N -0.251 120.850 121.223 -0.203 0.000 2.102 19 L HA -0.136 4.212 4.340 0.014 0.000 0.202 19 L C 1.357 178.225 176.870 -0.003 0.000 1.076 19 L CA 3.710 58.544 54.840 -0.009 0.000 0.761 19 L CB 0.110 42.227 42.059 0.096 0.000 0.921 19 L HN -0.223 7.828 8.230 -0.225 0.043 0.444 20 V N -1.854 118.051 119.914 -0.016 0.000 2.759 20 V HA -0.450 3.692 4.120 0.038 0.000 0.256 20 V C 2.019 178.130 176.094 0.029 0.000 1.080 20 V CA 3.563 65.870 62.300 0.012 0.000 1.101 20 V CB -1.003 30.814 31.823 -0.009 0.000 0.698 20 V HN -0.548 7.615 8.190 -0.046 0.000 0.477 21 E N 0.335 120.532 120.200 -0.006 0.000 2.047 21 E HA -0.269 4.123 4.350 0.070 0.000 0.191 21 E C 2.347 179.042 176.600 0.159 0.000 0.987 21 E CA 3.001 59.434 56.400 0.055 0.000 0.799 21 E CB -0.161 29.544 29.700 0.008 0.000 0.752 21 E HN -0.674 7.514 8.360 -0.061 0.136 0.449 22 L N -1.610 119.599 121.223 -0.023 0.000 2.079 22 L HA -0.260 3.813 4.340 -0.446 0.000 0.210 22 L C 2.488 179.347 176.870 -0.019 0.000 1.081 22 L CA 2.651 57.291 54.840 -0.333 0.000 0.752 22 L CB -0.213 41.272 42.059 -0.956 0.000 0.896 22 L HN -0.756 7.412 8.230 -0.103 0.000 0.433 23 A N -1.522 121.400 122.820 0.170 0.000 2.014 23 A HA -0.247 4.476 4.320 0.672 0.000 0.218 23 A C 0.975 178.805 177.584 0.410 0.000 1.163 23 A CA 2.805 55.080 52.037 0.397 0.000 0.652 23 A CB -0.690 18.416 19.000 0.177 0.000 0.808 23 A HN -0.493 7.702 8.150 0.093 0.011 0.449 24 N N -4.024 114.842 118.700 0.277 0.000 2.521 24 N HA -0.158 4.698 4.740 0.194 0.000 0.188 24 N C 0.732 176.395 175.510 0.256 0.000 1.146 24 N CA 0.153 53.334 53.050 0.218 0.000 0.893 24 N CB -0.294 38.273 38.487 0.133 0.000 0.975 24 N HN -0.753 7.620 8.380 0.225 0.141 0.451 25 F N -0.432 119.555 119.950 0.062 0.000 2.085 25 F HA -0.341 4.189 4.527 0.004 0.000 0.299 25 F C 1.166 176.964 175.800 -0.004 0.000 1.096 25 F CA 3.260 61.272 58.000 0.020 0.000 1.227 25 F CB 0.277 39.295 39.000 0.030 0.000 0.983 25 F HN -0.730 7.698 8.300 0.555 0.204 0.482 26 E N -3.965 116.333 120.200 0.163 0.000 2.604 26 E HA -0.375 3.971 4.350 -0.007 0.000 0.255 26 E C -0.926 175.679 176.600 0.007 0.000 1.164 26 E CA 1.522 57.944 56.400 0.037 0.000 0.737 26 E CB -1.529 28.186 29.700 0.025 0.000 1.317 26 E HN 0.255 8.737 8.360 0.210 0.004 0.417 27 K N -3.327 117.096 120.400 0.039 0.000 3.056 27 K HA -0.025 4.289 4.320 -0.010 0.000 0.231 27 K C 0.511 177.149 176.600 0.063 0.000 2.020 27 K CA 0.811 57.102 56.287 0.006 0.000 1.343 27 K CB 0.087 32.549 32.500 -0.062 0.000 2.325 27 K HN -0.226 8.060 8.250 0.129 0.042 0.513 28 N N -0.977 117.825 118.700 0.170 0.000 2.354 28 N HA -0.103 4.716 4.740 0.132 0.000 0.179 28 N C -0.615 175.022 175.510 0.212 0.000 1.021 28 N CA 1.528 54.722 53.050 0.240 0.000 0.887 28 N CB 0.715 39.455 38.487 0.421 0.000 0.974 28 N HN 0.075 8.554 8.380 0.164 0.000 0.437 29 V N -1.720 118.340 119.914 0.244 0.000 2.347 29 V HA 0.087 4.231 4.120 0.040 0.000 0.280 29 V C -0.886 175.102 176.094 -0.176 0.000 1.021 29 V CA -0.942 61.388 62.300 0.049 0.000 0.847 29 V CB 0.551 32.432 31.823 0.098 0.000 0.990 29 V HN -0.496 7.913 8.190 0.398 0.020 0.444 30 S N 6.937 122.499 115.700 -0.231 0.000 2.700 30 S HA -0.144 4.201 4.470 -0.209 0.000 0.250 30 S C 0.194 174.373 174.600 -0.702 0.000 1.355 30 S CA 1.086 59.101 58.200 -0.308 0.000 0.970 30 S CB 0.553 63.638 63.200 -0.192 0.000 0.975 30 S HN 0.285 8.513 8.310 -0.136 0.000 0.563 31 Q N -1.113 118.399 119.800 -0.479 0.000 2.182 31 Q HA 0.168 3.888 4.340 -1.035 0.000 0.270 31 Q C -1.404 174.577 176.000 -0.031 0.000 0.861 31 Q CA 0.423 55.963 55.803 -0.438 0.000 1.098 31 Q CB 0.796 29.461 28.738 -0.122 0.000 1.188 31 Q HN 0.146 8.255 8.270 -0.268 0.000 0.464 32 A N -2.059 120.748 122.820 -0.020 0.000 2.701 32 A HA 0.134 4.590 4.320 0.227 0.000 0.197 32 A C -1.752 175.837 177.584 0.008 0.000 1.464 32 A CA 0.229 52.330 52.037 0.107 0.000 1.393 32 A CB -0.001 19.007 19.000 0.013 0.000 1.108 32 A HN -0.045 7.907 8.150 -0.221 0.065 0.570 33 I N -0.576 120.029 120.570 0.058 0.000 2.934 33 I HA 0.126 4.068 4.170 -0.380 0.000 0.315 33 I C 0.902 176.919 176.117 -0.167 0.000 0.997 33 I CA -1.942 59.264 61.300 -0.157 0.000 1.184 33 I CB 1.637 39.611 38.000 -0.044 0.000 1.400 33 I HN -0.641 7.703 8.210 0.223 0.000 0.549 34 H N 3.206 122.294 119.070 0.031 0.000 2.307 34 H HA -0.176 4.357 4.556 -0.039 0.000 0.303 34 H C 1.746 177.012 175.328 -0.104 0.000 1.073 34 H CA 3.571 59.600 56.048 -0.031 0.000 1.338 34 H CB -0.185 29.558 29.762 -0.030 0.000 1.389 34 H HN 0.392 8.109 8.280 -0.939 0.000 0.503 35 K N -1.743 118.689 120.400 0.054 0.000 2.147 35 K HA -0.355 3.846 4.320 -0.198 0.000 0.205 35 K C 1.638 177.978 176.600 -0.434 0.000 1.049 35 K CA 3.355 59.566 56.287 -0.126 0.000 0.936 35 K CB -0.300 32.241 32.500 0.069 0.000 0.722 35 K HN -0.069 8.277 8.250 0.160 0.000 0.446 36 Y N -1.405 118.746 120.300 -0.248 0.000 2.145 36 Y HA -0.309 4.284 4.550 0.071 0.000 0.286 36 Y C 1.520 177.239 175.900 -0.302 0.000 1.145 36 Y CA 2.140 60.144 58.100 -0.161 0.000 1.148 36 Y CB -0.324 38.110 38.460 -0.042 0.000 0.981 36 Y HN -0.294 7.947 8.280 0.098 0.097 0.507 37 N N -1.538 116.893 118.700 -0.448 0.000 2.550 37 N HA -0.233 4.135 4.740 -0.621 0.000 0.186 37 N C 1.052 176.307 175.510 -0.425 0.000 1.110 37 N CA 0.920 53.691 53.050 -0.465 0.000 0.912 37 N CB -0.392 37.954 38.487 -0.236 0.000 0.968 37 N HN -0.346 7.924 8.380 -0.183 0.000 0.448 38 A N -0.448 122.021 122.820 -0.585 0.000 1.969 38 A HA -0.205 3.945 4.320 -0.285 0.000 0.218 38 A C 1.413 178.743 177.584 -0.423 0.000 1.169 38 A CA 2.783 54.518 52.037 -0.502 0.000 0.635 38 A CB -0.306 18.349 19.000 -0.574 0.000 0.810 38 A HN -0.480 7.054 8.150 -0.687 0.203 0.445 39 Y N -4.353 115.891 120.300 -0.094 0.000 2.517 39 Y HA -0.081 4.454 4.550 -0.025 0.000 0.281 39 Y C 2.133 177.972 175.900 -0.101 0.000 1.125 39 Y CA 0.818 58.876 58.100 -0.070 0.000 1.283 39 Y CB -0.864 37.559 38.460 -0.063 0.000 1.042 39 Y HN -0.732 6.715 8.280 -1.364 0.014 0.547 40 R N 0.435 120.859 120.500 -0.128 0.000 2.062 40 R HA -0.218 4.077 4.340 -0.074 0.000 0.226 40 R C 1.754 178.001 176.300 -0.088 0.000 1.125 40 R CA 2.368 58.389 56.100 -0.132 0.000 0.966 40 R CB -0.391 29.750 30.300 -0.264 0.000 0.861 40 R HN -0.489 7.463 8.270 -0.287 0.146 0.433 41 K N -1.300 119.035 120.400 -0.109 0.000 2.057 41 K HA -0.232 4.049 4.320 -0.066 0.000 0.206 41 K C 1.912 178.487 176.600 -0.041 0.000 1.050 41 K CA 3.289 59.532 56.287 -0.074 0.000 0.935 41 K CB 0.120 32.570 32.500 -0.084 0.000 0.715 41 K HN -0.461 7.695 8.250 -0.158 0.000 0.439 42 A N -2.237 120.568 122.820 -0.024 0.000 1.969 42 A HA -0.117 4.204 4.320 0.002 0.000 0.218 42 A C 1.741 179.352 177.584 0.044 0.000 1.169 42 A CA 2.625 54.673 52.037 0.019 0.000 0.635 42 A CB -0.771 18.265 19.000 0.060 0.000 0.810 42 A HN -0.554 7.569 8.150 -0.044 0.000 0.445 43 A N -3.777 119.069 122.820 0.043 0.000 2.119 43 A HA -0.096 4.268 4.320 0.075 0.000 0.217 43 A C 2.134 179.732 177.584 0.024 0.000 1.153 43 A CA 2.532 54.597 52.037 0.048 0.000 0.692 43 A CB -0.830 18.192 19.000 0.037 0.000 0.799 43 A HN -0.241 7.722 8.150 0.029 0.205 0.458 44 S N -1.040 114.661 115.700 0.001 0.000 2.414 44 S HA -0.149 4.320 4.470 -0.003 0.000 0.227 44 S C 1.537 176.131 174.600 -0.010 0.000 1.022 44 S CA 3.194 61.389 58.200 -0.008 0.000 0.958 44 S CB 0.398 63.584 63.200 -0.024 0.000 0.797 44 S HN -0.522 7.615 8.310 -0.008 0.168 0.493 45 V N 1.403 121.302 119.914 -0.025 0.000 3.354 45 V HA -0.121 3.945 4.120 -0.091 0.000 0.258 45 V C 0.412 176.479 176.094 -0.046 0.000 1.159 45 V CA 1.206 63.458 62.300 -0.080 0.000 1.125 45 V CB 0.221 31.968 31.823 -0.127 0.000 0.774 45 V HN -0.810 7.369 8.190 -0.019 0.000 0.464 46 I N -0.239 120.374 120.570 0.073 0.000 2.512 46 I HA -0.323 4.066 4.170 0.365 0.000 0.247 46 I C 0.304 176.570 176.117 0.249 0.000 1.094 46 I CA 2.754 64.191 61.300 0.228 0.000 1.427 46 I CB 0.452 38.579 38.000 0.211 0.000 1.149 46 I HN -0.466 7.637 8.210 0.056 0.141 0.438 47 A N -2.467 120.434 122.820 0.134 0.000 1.940 47 A HA -0.314 4.029 4.320 0.038 0.000 0.219 47 A C 0.779 178.449 177.584 0.144 0.000 1.176 47 A CA 2.770 54.855 52.037 0.080 0.000 0.631 47 A CB -0.425 18.577 19.000 0.003 0.000 0.814 47 A HN -0.587 7.618 8.150 0.093 0.000 0.446 48 K N -3.587 116.889 120.400 0.126 0.000 2.097 48 K HA -0.233 4.153 4.320 0.110 0.000 0.205 48 K C 0.621 177.356 176.600 0.225 0.000 1.050 48 K CA 1.449 57.812 56.287 0.126 0.000 0.938 48 K CB 0.174 32.708 32.500 0.058 0.000 0.718 48 K HN -0.594 7.701 8.250 0.092 0.011 0.442 49 Y N -0.796 119.561 120.300 0.095 0.000 2.469 49 Y HA -0.182 4.399 4.550 0.052 0.000 0.353 49 Y C -1.535 174.430 175.900 0.108 0.000 1.269 49 Y CA -1.977 56.173 58.100 0.083 0.000 1.504 49 Y CB -0.734 37.775 38.460 0.082 0.000 1.369 49 Y HN -0.909 7.428 8.280 0.285 0.113 0.654 50 P HA -0.104 4.229 4.420 -0.144 0.000 0.228 50 P C -1.237 175.717 177.300 -0.577 0.000 1.151 50 P CA 0.894 63.863 63.100 -0.219 0.000 0.770 50 P CB 0.549 32.088 31.700 -0.269 0.000 0.786 51 H N -5.920 113.142 119.070 -0.013 0.000 2.604 51 H HA -0.356 4.236 4.556 0.060 0.000 0.324 51 H C -1.620 173.704 175.328 -0.006 0.000 1.068 51 H CA 0.288 56.353 56.048 0.028 0.000 1.091 51 H CB -2.063 27.737 29.762 0.064 0.000 1.611 51 H HN 0.009 8.242 8.280 0.037 0.069 0.387 52 K N 0.523 120.848 120.400 -0.125 0.000 2.535 52 K HA 0.116 4.436 4.320 -0.000 0.000 0.310 52 K C -2.299 174.233 176.600 -0.114 0.000 1.178 52 K CA -0.070 56.159 56.287 -0.097 0.000 1.052 52 K CB 1.322 33.721 32.500 -0.169 0.000 1.364 52 K HN -0.478 7.669 8.250 -0.172 0.000 0.475 53 I N -0.977 119.561 120.570 -0.053 0.000 2.865 53 I HA 0.426 4.540 4.170 -0.095 0.000 0.302 53 I C -1.433 174.666 176.117 -0.030 0.000 1.140 53 I CA -1.522 59.739 61.300 -0.064 0.000 1.021 53 I CB 3.051 41.015 38.000 -0.060 0.000 1.233 53 I HN -0.318 7.892 8.210 -0.001 0.000 0.427 54 K N 0.455 120.834 120.400 -0.034 0.000 2.284 54 K HA 0.009 4.321 4.320 -0.013 0.000 0.198 54 K C -0.212 176.377 176.600 -0.019 0.000 1.048 54 K CA 1.006 57.281 56.287 -0.021 0.000 0.987 54 K CB 0.605 33.092 32.500 -0.022 0.000 0.800 54 K HN 0.379 8.602 8.250 -0.045 0.000 0.486 55 S N -0.936 114.750 115.700 -0.022 0.000 2.855 55 S HA 0.104 4.561 4.470 -0.022 0.000 0.308 55 S C 0.160 174.748 174.600 -0.020 0.000 1.077 55 S CA -0.596 57.592 58.200 -0.020 0.000 0.896 55 S CB 2.658 65.849 63.200 -0.016 0.000 1.339 55 S HN -0.506 7.788 8.310 -0.026 0.000 0.602 56 G N -0.830 107.960 108.800 -0.017 0.000 3.936 56 G HA2 0.232 4.185 3.960 -0.011 0.000 0.296 56 G HA3 0.232 4.178 3.960 -0.023 0.000 0.296 56 G C -0.403 174.502 174.900 0.008 0.000 1.121 56 G CA -0.169 44.924 45.100 -0.012 0.000 0.899 56 G HN 0.193 8.474 8.290 -0.017 0.000 0.542 57 A N 0.298 123.125 122.820 0.012 0.000 1.956 57 A HA 0.104 4.438 4.320 0.022 0.000 0.212 57 A C 1.579 179.197 177.584 0.056 0.000 1.188 57 A CA 2.023 54.075 52.037 0.024 0.000 0.675 57 A CB 0.100 19.108 19.000 0.014 0.000 0.845 57 A HN -0.244 7.832 8.150 0.002 0.075 0.455 58 E N -0.735 119.502 120.200 0.063 0.000 2.077 58 E HA -0.366 4.089 4.350 0.175 0.000 0.193 58 E C 1.801 178.555 176.600 0.258 0.000 0.989 58 E CA 3.587 60.078 56.400 0.150 0.000 0.800 58 E CB -0.594 29.112 29.700 0.010 0.000 0.746 58 E HN 0.297 8.673 8.360 0.028 0.000 0.452 59 A N -3.245 119.679 122.820 0.173 0.000 1.933 59 A HA -0.284 4.160 4.320 0.208 0.000 0.218 59 A C 1.745 179.382 177.584 0.088 0.000 1.175 59 A CA 2.867 54.993 52.037 0.149 0.000 0.628 59 A CB -0.694 18.359 19.000 0.089 0.000 0.814 59 A HN 0.342 8.560 8.150 0.112 0.000 0.444 60 K N -3.606 116.834 120.400 0.067 0.000 2.147 60 K HA -0.249 4.087 4.320 0.026 0.000 0.205 60 K C 1.082 177.704 176.600 0.036 0.000 1.049 60 K CA 2.175 58.485 56.287 0.038 0.000 0.936 60 K CB -0.258 32.259 32.500 0.029 0.000 0.722 60 K HN -0.234 7.949 8.250 0.068 0.108 0.446 61 K N -2.332 118.105 120.400 0.062 0.000 2.211 61 K HA -0.185 4.152 4.320 0.027 0.000 0.203 61 K C -0.234 176.357 176.600 -0.015 0.000 1.050 61 K CA 1.413 57.726 56.287 0.043 0.000 0.945 61 K CB 0.111 32.671 32.500 0.101 0.000 0.732 61 K HN -0.786 7.401 8.250 0.096 0.121 0.451 62 L N 0.453 121.658 121.223 -0.030 0.000 2.385 62 L HA 0.177 4.412 4.340 -0.176 0.000 0.281 62 L C -1.261 175.575 176.870 -0.057 0.000 1.106 62 L CA -2.390 52.384 54.840 -0.110 0.000 0.856 62 L CB -0.303 41.677 42.059 -0.131 0.000 1.186 62 L HN -0.803 7.311 8.230 0.034 0.137 0.453 63 P HA -0.085 4.317 4.420 -0.030 0.000 0.220 63 P C 0.590 177.867 177.300 -0.039 0.000 1.148 63 P CA 1.126 64.201 63.100 -0.041 0.000 0.803 63 P CB 0.518 32.193 31.700 -0.043 0.000 0.782 64 G N -2.285 106.486 108.800 -0.049 0.000 2.394 64 G HA2 -0.145 3.789 3.960 -0.042 0.000 0.215 64 G HA3 -0.145 3.787 3.960 -0.046 0.000 0.215 64 G C -1.070 173.816 174.900 -0.023 0.000 1.165 64 G CA 0.314 45.389 45.100 -0.041 0.000 0.784 64 G HN 0.124 8.347 8.290 -0.066 0.027 0.535 65 V N -0.811 119.098 119.914 -0.009 0.000 2.406 65 V HA -0.035 4.102 4.120 0.028 0.000 0.272 65 V C -0.828 175.277 176.094 0.018 0.000 1.043 65 V CA -0.773 61.541 62.300 0.023 0.000 0.915 65 V CB -0.851 31.008 31.823 0.060 0.000 0.988 65 V HN -0.623 7.553 8.190 -0.023 0.000 0.466 66 G N 5.823 114.632 108.800 0.016 0.000 3.655 66 G HA2 -0.059 3.909 3.960 0.013 0.000 0.219 66 G HA3 -0.059 3.903 3.960 0.004 0.000 0.219 66 G C -0.252 174.650 174.900 0.003 0.000 0.933 66 G CA 0.752 45.857 45.100 0.009 0.000 0.856 66 G HN 0.295 8.597 8.290 0.019 0.000 0.523 67 T N 5.263 119.814 114.554 -0.004 0.000 3.945 67 T HA 0.030 4.374 4.350 -0.010 0.000 0.306 67 T C -0.632 174.067 174.700 -0.002 0.000 1.475 67 T CA 0.432 62.525 62.100 -0.011 0.000 1.177 67 T CB -1.358 67.494 68.868 -0.027 0.000 1.272 67 T HN -0.089 8.146 8.240 -0.007 0.000 0.930 68 K N 1.167 121.574 120.400 0.011 0.000 3.587 68 K HA -0.454 3.881 4.320 0.024 0.000 0.294 68 K C -0.486 176.153 176.600 0.064 0.000 1.279 68 K CA 1.965 58.270 56.287 0.030 0.000 1.004 68 K CB -0.504 32.015 32.500 0.031 0.000 1.276 68 K HN -0.278 7.936 8.250 0.007 0.041 0.459 69 I N -2.827 117.784 120.570 0.068 0.000 3.035 69 I HA -0.069 4.220 4.170 0.198 0.000 0.271 69 I C 1.045 177.206 176.117 0.073 0.000 1.190 69 I CA 1.209 62.586 61.300 0.128 0.000 1.472 69 I CB 0.040 38.124 38.000 0.140 0.000 1.116 69 I HN -0.178 7.959 8.210 0.040 0.098 0.443 70 A N -0.212 122.629 122.820 0.035 0.000 2.024 70 A HA -0.234 4.093 4.320 0.010 0.000 0.220 70 A C 1.642 179.197 177.584 -0.048 0.000 1.164 70 A CA 3.013 55.051 52.037 0.001 0.000 0.643 70 A CB -1.215 17.787 19.000 0.003 0.000 0.806 70 A HN 0.065 8.235 8.150 0.033 0.000 0.451 71 E N -2.329 117.850 120.200 -0.034 0.000 2.077 71 E HA -0.256 4.051 4.350 -0.072 0.000 0.193 71 E C 2.495 179.010 176.600 -0.142 0.000 0.989 71 E CA 3.096 59.457 56.400 -0.065 0.000 0.800 71 E CB -0.532 29.153 29.700 -0.024 0.000 0.746 71 E HN 0.429 8.757 8.360 -0.002 0.030 0.452 72 K N -1.528 118.800 120.400 -0.121 0.000 2.097 72 K HA -0.210 3.983 4.320 -0.213 0.000 0.205 72 K C 2.187 178.258 176.600 -0.881 0.000 1.050 72 K CA 2.448 58.593 56.287 -0.237 0.000 0.938 72 K CB -0.224 32.321 32.500 0.074 0.000 0.718 72 K HN -0.547 7.594 8.250 -0.030 0.091 0.442 73 I N -1.652 118.611 120.570 -0.512 0.000 2.423 73 I HA -0.383 3.392 4.170 -0.659 0.000 0.254 73 I C 2.346 178.079 176.117 -0.639 0.000 1.151 73 I CA 2.420 63.388 61.300 -0.553 0.000 1.421 73 I CB -1.415 36.532 38.000 -0.088 0.000 1.079 73 I HN -0.436 7.554 8.210 -0.202 0.098 0.431 74 D N -1.265 118.858 120.400 -0.460 0.000 2.271 74 D HA -0.135 4.371 4.640 -0.224 0.000 0.206 74 D C 1.230 177.327 176.300 -0.339 0.000 0.967 74 D CA 2.414 56.237 54.000 -0.296 0.000 0.867 74 D CB 0.397 41.098 40.800 -0.165 0.000 0.960 74 D HN -0.654 7.349 8.370 -0.381 0.138 0.509 75 E N -1.310 118.598 120.200 -0.486 0.000 2.118 75 E HA -0.251 4.018 4.350 -0.136 0.000 0.195 75 E C 2.493 179.010 176.600 -0.138 0.000 0.992 75 E CA 2.677 58.913 56.400 -0.273 0.000 0.804 75 E CB -0.117 29.469 29.700 -0.189 0.000 0.741 75 E HN -0.662 7.213 8.360 -0.604 0.123 0.458 76 F N -5.271 114.689 119.950 0.015 0.000 2.317 76 F HA 0.061 4.597 4.527 0.015 0.000 0.293 76 F C 1.184 176.994 175.800 0.016 0.000 1.085 76 F CA 0.093 58.103 58.000 0.017 0.000 1.390 76 F CB -0.339 38.673 39.000 0.022 0.000 1.077 76 F HN -0.738 6.626 8.300 -1.546 0.008 0.517 77 L N -2.919 118.306 121.223 0.004 0.000 2.688 77 L HA 0.074 4.453 4.340 0.066 0.000 0.234 77 L C 0.539 177.395 176.870 -0.024 0.000 1.192 77 L CA -0.984 53.865 54.840 0.014 0.000 0.984 77 L CB -2.470 39.583 42.059 -0.010 0.000 1.232 77 L HN -0.639 7.389 8.230 -0.236 0.061 0.465 78 A N -0.249 122.553 122.820 -0.030 0.000 1.997 78 A HA 0.048 4.347 4.320 -0.035 0.000 0.212 78 A C 0.675 178.257 177.584 -0.003 0.000 1.178 78 A CA 1.835 53.856 52.037 -0.027 0.000 0.698 78 A CB 0.373 19.350 19.000 -0.037 0.000 0.842 78 A HN -0.591 7.449 8.150 -0.023 0.097 0.458 79 T N -1.010 113.554 114.554 0.016 0.000 3.273 79 T HA 0.082 4.439 4.350 0.012 0.000 0.254 79 T C 0.529 175.241 174.700 0.021 0.000 1.002 79 T CA -0.879 61.233 62.100 0.019 0.000 0.913 79 T CB -0.585 68.300 68.868 0.029 0.000 1.056 79 T HN -0.404 7.852 8.240 0.027 0.000 0.576 80 G N 0.112 108.922 108.800 0.017 0.000 3.609 80 G HA2 0.228 4.200 3.960 0.020 0.000 0.280 80 G HA3 0.228 4.199 3.960 0.018 0.000 0.280 80 G C -0.164 174.739 174.900 0.006 0.000 1.155 80 G CA -0.266 44.843 45.100 0.016 0.000 0.876 80 G HN -0.572 7.630 8.290 0.012 0.095 0.535 81 K N -0.668 119.734 120.400 0.004 0.000 2.861 81 K HA 0.227 4.546 4.320 -0.002 0.000 0.210 81 K C -0.662 175.939 176.600 0.002 0.000 1.112 81 K CA -0.510 55.777 56.287 0.000 0.000 1.076 81 K CB -0.228 32.271 32.500 -0.002 0.000 0.853 81 K HN 0.025 8.188 8.250 0.006 0.091 0.463 82 L N -0.566 120.659 121.223 0.004 0.000 2.436 82 L HA 0.030 4.372 4.340 0.004 0.000 0.265 82 L C 0.844 177.715 176.870 0.002 0.000 1.168 82 L CA 0.216 55.058 54.840 0.004 0.000 0.815 82 L CB 0.579 42.642 42.059 0.006 0.000 1.109 82 L HN -0.279 7.885 8.230 0.005 0.069 0.462 83 R N 2.422 122.923 120.500 0.001 0.000 2.774 83 R HA -0.065 4.274 4.340 -0.001 0.000 0.269 83 R C 0.077 176.377 176.300 0.000 0.000 1.068 83 R CA 0.239 56.339 56.100 0.000 0.000 1.180 83 R CB 0.104 30.404 30.300 0.000 0.000 1.077 83 R HN 0.176 8.447 8.270 0.002 0.000 0.513 84 K N 1.299 121.698 120.400 -0.001 0.000 2.758 84 K HA 0.070 4.390 4.320 -0.000 0.000 0.208 84 K C -1.254 175.345 176.600 -0.001 0.000 1.091 84 K CA -0.103 56.184 56.287 -0.001 0.000 1.059 84 K CB 0.052 32.551 32.500 -0.002 0.000 0.801 84 K HN 0.350 8.599 8.250 -0.001 0.000 0.470 85 L N 0.411 121.634 121.223 -0.000 0.000 3.040 85 L HA -0.266 4.074 4.340 -0.000 0.000 0.594 85 L C -1.387 175.482 176.870 -0.001 0.000 1.002 85 L CA 0.432 55.272 54.840 -0.000 0.000 1.305 85 L CB 0.044 42.103 42.059 -0.000 0.000 1.539 85 L HN -0.408 7.755 8.230 -0.000 0.067 0.746 86 E N 3.227 123.426 120.200 -0.001 0.000 2.227 86 E HA 0.040 4.389 4.350 -0.002 0.000 0.282 86 E C 0.083 176.682 176.600 -0.001 0.000 1.015 86 E CA -0.469 55.931 56.400 -0.001 0.000 0.823 86 E CB 0.647 30.346 29.700 -0.001 0.000 1.081 86 E HN 0.164 8.523 8.360 -0.001 0.000 0.396 87 K N 0.000 120.399 120.400 -0.001 0.000 2.780 87 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 87 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 87 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 87 K HN 0.000 8.249 8.250 -0.002 0.000 0.543