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 1fa4_1_A DATA FIRST_RESID 1 DATA SEQUENCE ETYTVKLGSD KGLLVFEPAK LTIKPGDTVE FLNNKVPPHN VVFDAALNPA DATA SEQUENCE KSADLAKSLS HKQLLMSPGQ STSTTFPADA PAGEYTFYCE PHRGAGMVGK DATA SEQUENCE ITVAG 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 E HA 0.000 4.323 4.350 -0.046 0.000 0.291 1 E C 0.000 176.551 176.600 -0.082 0.000 1.382 1 E CA 0.000 56.352 56.400 -0.081 0.000 0.976 1 E CB 0.000 29.626 29.700 -0.123 0.000 0.812 2 T N -0.377 114.122 114.554 -0.092 0.000 2.940 2 T HA 0.307 4.796 4.350 0.107 -0.074 0.288 2 T C -0.978 173.663 174.700 -0.098 0.000 1.033 2 T CA -0.990 61.106 62.100 -0.006 0.000 1.033 2 T CB 1.500 70.379 68.868 0.020 0.000 1.079 2 T HN -0.072 8.109 8.240 -0.099 0.000 0.496 3 Y N 2.287 122.607 120.300 0.033 0.000 2.335 3 Y HA 0.152 4.727 4.550 0.042 0.000 0.323 3 Y C -1.169 174.770 175.900 0.066 0.000 1.224 3 Y CA -0.142 57.991 58.100 0.055 0.000 1.241 3 Y CB 2.585 41.092 38.460 0.079 0.000 1.235 3 Y HN 0.235 8.789 8.280 0.457 0.000 0.492 4 T N 1.078 115.758 114.554 0.211 0.000 2.952 4 T HA 0.834 5.529 4.350 0.176 -0.239 0.305 4 T C -1.094 173.714 174.700 0.181 0.000 1.064 4 T CA -1.121 61.072 62.100 0.154 0.000 1.008 4 T CB 3.183 72.078 68.868 0.044 0.000 1.078 4 T HN 0.007 8.370 8.240 0.204 0.000 0.459 5 V N 0.998 121.035 119.914 0.205 0.000 2.304 5 V HA 0.383 4.793 4.120 0.147 -0.201 0.278 5 V C -0.841 175.211 176.094 -0.070 0.000 1.018 5 V CA -1.786 60.599 62.300 0.142 0.000 0.814 5 V CB 0.795 32.823 31.823 0.341 0.000 1.021 5 V HN 0.127 8.473 8.190 0.260 0.000 0.440 6 K N 9.126 129.483 120.400 -0.070 0.000 2.034 6 K HA -0.148 4.076 4.320 -0.160 0.000 0.225 6 K C -0.396 176.055 176.600 -0.249 0.000 1.190 6 K CA -0.331 55.870 56.287 -0.145 0.000 1.152 6 K CB -1.380 31.070 32.500 -0.084 0.000 1.300 6 K HN 0.204 8.447 8.250 -0.011 0.000 0.268 7 L N -0.413 120.527 121.223 -0.472 0.000 2.559 7 L HA -0.338 3.691 4.340 -0.519 0.000 0.282 7 L C 0.290 176.953 176.870 -0.346 0.000 1.232 7 L CA 0.691 55.181 54.840 -0.583 0.000 0.885 7 L CB -0.393 41.114 42.059 -0.921 0.000 1.131 7 L HN -0.308 7.581 8.230 -0.525 0.026 0.498 8 G N 2.621 111.305 108.800 -0.195 0.000 3.434 8 G HA2 -0.212 3.704 3.960 -0.075 0.000 0.686 8 G HA3 -0.212 3.654 3.960 -0.157 0.000 0.686 8 G C -0.981 173.876 174.900 -0.071 0.000 1.099 8 G CA -0.595 44.432 45.100 -0.121 0.000 0.931 8 G HN -0.436 7.663 8.290 -0.136 0.110 0.520 9 S N 5.199 120.881 115.700 -0.030 0.000 2.374 9 S HA -0.102 4.612 4.470 -0.014 -0.252 0.207 9 S C 0.051 174.640 174.600 -0.019 0.000 1.042 9 S CA 1.595 59.786 58.200 -0.014 0.000 1.034 9 S CB 1.812 65.015 63.200 0.004 0.000 1.018 9 S HN 0.037 8.337 8.310 -0.016 0.000 0.419 10 D N -0.574 119.820 120.400 -0.010 0.000 1.730 10 D HA -0.005 4.627 4.640 -0.014 0.000 0.835 10 D C -0.372 175.928 176.300 -0.001 0.000 0.331 10 D CA 1.165 55.160 54.000 -0.009 0.000 1.259 10 D CB -0.684 40.110 40.800 -0.010 0.000 1.581 10 D HN 0.265 8.633 8.370 -0.004 0.000 0.348 11 K N 1.047 121.449 120.400 0.003 0.000 2.440 11 K HA 0.225 4.549 4.320 0.007 0.000 0.207 11 K C -0.142 176.465 176.600 0.010 0.000 1.112 11 K CA -0.171 56.120 56.287 0.006 0.000 1.036 11 K CB 0.681 33.184 32.500 0.006 0.000 0.935 11 K HN -0.214 8.038 8.250 0.003 0.000 0.564 12 G N 0.230 109.037 108.800 0.012 0.000 2.766 12 G HA2 0.053 4.023 3.960 0.016 0.000 0.206 12 G HA3 0.053 4.024 3.960 0.018 0.000 0.206 12 G C -1.174 173.739 174.900 0.021 0.000 2.072 12 G CA 0.325 45.435 45.100 0.016 0.000 0.798 12 G HN -0.470 7.825 8.290 0.009 0.000 0.703 13 L N -2.318 118.920 121.223 0.025 0.000 2.311 13 L HA 0.358 4.717 4.340 0.032 0.000 0.245 13 L C -1.507 175.382 176.870 0.031 0.000 1.181 13 L CA -0.951 53.909 54.840 0.033 0.000 1.167 13 L CB 2.327 44.411 42.059 0.042 0.000 1.646 13 L HN -0.644 7.600 8.230 0.025 0.000 0.491 14 L N 1.691 122.942 121.223 0.046 0.000 2.264 14 L HA 0.343 4.684 4.340 0.003 0.000 0.289 14 L C -1.570 175.352 176.870 0.087 0.000 1.044 14 L CA -0.023 54.840 54.840 0.038 0.000 0.807 14 L CB 0.386 42.460 42.059 0.025 0.000 1.192 14 L HN 0.051 8.318 8.230 0.061 0.000 0.425 15 V N -1.592 118.374 119.914 0.086 0.000 2.823 15 V HA 0.265 4.526 4.120 0.234 0.000 0.296 15 V C -0.226 175.986 176.094 0.197 0.000 1.250 15 V CA -1.955 60.445 62.300 0.166 0.000 0.939 15 V CB 3.068 34.960 31.823 0.115 0.000 1.062 15 V HN -0.211 8.071 8.190 0.032 -0.073 0.433 16 F N 7.647 127.630 119.950 0.055 0.000 2.703 16 F HA -0.193 4.373 4.527 0.065 0.000 0.324 16 F C 0.096 175.934 175.800 0.062 0.000 1.174 16 F CA 2.682 60.726 58.000 0.074 0.000 1.367 16 F CB 0.733 39.806 39.000 0.123 0.000 1.065 16 F HN 0.691 9.411 8.300 0.701 0.000 0.633 17 E N -0.033 120.284 120.200 0.194 0.000 2.432 17 E HA 0.266 4.698 4.350 0.137 0.000 0.272 17 E C -2.150 174.542 176.600 0.153 0.000 0.937 17 E CA -2.588 53.891 56.400 0.131 0.000 0.812 17 E CB 1.654 31.384 29.700 0.051 0.000 1.377 17 E HN 0.087 8.544 8.360 0.163 0.000 0.399 18 P HA 0.209 4.701 4.420 0.121 0.000 0.289 18 P C -1.472 175.951 177.300 0.204 0.000 1.299 18 P CA -0.358 62.832 63.100 0.150 0.000 0.766 18 P CB 1.207 32.977 31.700 0.116 0.000 1.226 19 A N -3.285 119.620 122.820 0.142 0.000 1.872 19 A HA -0.159 4.275 4.320 0.190 0.000 0.214 19 A C 0.401 178.017 177.584 0.055 0.000 1.187 19 A CA 2.144 54.250 52.037 0.115 0.000 0.614 19 A CB -0.007 19.021 19.000 0.048 0.000 0.826 19 A HN 0.177 8.389 8.150 0.103 0.000 0.442 20 K N -4.455 115.969 120.400 0.039 0.000 2.209 20 K HA -0.001 4.285 4.320 -0.056 0.000 0.238 20 K C -0.818 175.823 176.600 0.068 0.000 1.028 20 K CA -0.707 55.582 56.287 0.002 0.000 0.935 20 K CB 1.477 33.960 32.500 -0.028 0.000 1.162 20 K HN -0.624 7.655 8.250 0.047 0.000 0.485 21 L N -1.599 119.642 121.223 0.030 0.000 2.505 21 L HA 0.316 4.677 4.340 0.035 0.000 0.259 21 L C -2.179 174.605 176.870 -0.143 0.000 0.952 21 L CA 0.712 55.559 54.840 0.011 0.000 0.840 21 L CB 4.925 47.060 42.059 0.127 0.000 1.358 21 L HN 0.217 8.435 8.230 -0.021 0.000 0.409 22 T N 7.164 121.565 114.554 -0.254 0.000 2.815 22 T HA 0.472 4.825 4.350 -0.279 -0.170 0.289 22 T C -0.918 173.422 174.700 -0.600 0.000 1.000 22 T CA -0.457 61.452 62.100 -0.318 0.000 0.958 22 T CB 0.312 69.076 68.868 -0.173 0.000 0.944 22 T HN 0.074 8.167 8.240 -0.245 0.000 0.442 23 I N 0.206 120.463 120.570 -0.521 0.000 3.457 23 I HA 0.423 4.182 4.170 -0.685 0.000 0.307 23 I C -2.515 173.443 176.117 -0.266 0.000 1.138 23 I CA -3.095 57.886 61.300 -0.532 0.000 0.974 23 I CB 3.658 41.332 38.000 -0.544 0.000 1.324 23 I HN 0.007 7.853 8.210 -0.426 0.108 0.485 24 K N -1.171 119.143 120.400 -0.143 0.000 2.267 24 K HA 0.438 4.717 4.320 -0.069 0.000 0.236 24 K C -2.032 174.552 176.600 -0.028 0.000 1.030 24 K CA -2.907 53.346 56.287 -0.057 0.000 0.930 24 K CB 1.085 33.591 32.500 0.011 0.000 1.182 24 K HN 0.219 8.544 8.250 -0.109 -0.140 0.474 25 P HA 0.082 4.575 4.420 0.122 0.000 0.244 25 P C -1.084 176.281 177.300 0.108 0.000 1.769 25 P CA -0.044 63.106 63.100 0.083 0.000 1.102 25 P CB -0.866 30.877 31.700 0.071 0.000 1.937 26 G N 2.569 111.459 108.800 0.150 0.000 2.485 26 G HA2 -0.265 3.991 3.960 0.218 0.000 0.181 26 G HA3 -0.265 3.769 3.960 0.122 0.000 0.181 26 G C -0.604 174.401 174.900 0.175 0.000 0.999 26 G CA -0.413 44.789 45.100 0.171 0.000 0.721 26 G HN -0.076 8.272 8.290 0.148 0.032 0.486 27 D N 1.367 121.848 120.400 0.135 0.000 2.243 27 D HA -0.104 4.616 4.640 0.134 0.000 0.237 27 D C -0.627 175.803 176.300 0.216 0.000 1.364 27 D CA 1.791 55.878 54.000 0.145 0.000 0.927 27 D CB 0.566 41.437 40.800 0.119 0.000 1.216 27 D HN -0.549 7.764 8.370 0.090 0.111 0.517 28 T N -1.251 113.433 114.554 0.217 0.000 2.887 28 T HA 0.268 4.807 4.350 0.315 0.000 0.288 28 T C -1.526 173.324 174.700 0.250 0.000 1.021 28 T CA -0.442 61.797 62.100 0.232 0.000 1.000 28 T CB 2.601 71.543 68.868 0.123 0.000 1.034 28 T HN 0.282 8.648 8.240 0.211 0.000 0.467 29 V N 3.156 123.216 119.914 0.243 0.000 2.569 29 V HA 0.547 4.987 4.120 0.229 -0.182 0.301 29 V C -2.383 173.506 176.094 -0.342 0.000 1.044 29 V CA -1.694 60.723 62.300 0.194 0.000 0.874 29 V CB 2.457 34.599 31.823 0.532 0.000 1.002 29 V HN -0.026 8.321 8.190 0.262 0.000 0.424 30 E N 6.514 126.533 120.200 -0.301 0.000 2.175 30 E HA 0.282 4.128 4.350 -0.840 0.000 0.278 30 E C -1.823 174.523 176.600 -0.424 0.000 0.969 30 E CA -2.479 53.598 56.400 -0.540 0.000 0.796 30 E CB 1.901 31.465 29.700 -0.225 0.000 1.104 30 E HN 0.788 9.014 8.360 -0.057 0.100 0.395 31 F N 2.940 122.902 119.950 0.021 0.000 2.507 31 F HA 0.239 4.741 4.527 -0.042 0.000 0.327 31 F C -1.100 174.655 175.800 -0.076 0.000 1.068 31 F CA -1.942 56.043 58.000 -0.025 0.000 0.965 31 F CB 2.168 41.179 39.000 0.019 0.000 1.192 31 F HN -0.520 7.179 8.300 -1.001 0.000 0.476 32 L N -5.853 115.385 121.223 0.024 0.000 2.357 32 L HA 0.445 4.776 4.340 -0.037 -0.013 0.244 32 L C -2.319 174.444 176.870 -0.178 0.000 1.115 32 L CA -1.375 53.425 54.840 -0.067 0.000 0.919 32 L CB 2.565 44.573 42.059 -0.084 0.000 1.532 32 L HN -0.194 8.025 8.230 -0.018 0.000 0.416 33 N N -2.132 116.459 118.700 -0.183 0.000 2.335 33 N HA 0.114 4.449 4.740 -0.676 0.000 0.304 33 N C -1.861 173.496 175.510 -0.256 0.000 1.135 33 N CA -1.715 51.136 53.050 -0.331 0.000 0.817 33 N CB 3.092 41.527 38.487 -0.088 0.000 1.294 33 N HN -0.032 8.360 8.380 -0.115 -0.081 0.497 34 N N 1.030 119.546 118.700 -0.307 0.000 1.931 34 N HA -0.030 4.634 4.740 -0.127 0.000 0.220 34 N C -0.663 174.819 175.510 -0.046 0.000 1.173 34 N CA 0.609 53.569 53.050 -0.149 0.000 1.066 34 N CB 1.300 39.693 38.487 -0.158 0.000 1.410 34 N HN 0.141 8.203 8.380 -0.531 0.000 0.465 35 K N -1.045 119.351 120.400 -0.005 0.000 2.934 35 K HA 0.207 4.548 4.320 0.035 0.000 0.210 35 K C -1.176 175.469 176.600 0.075 0.000 1.122 35 K CA -0.560 55.746 56.287 0.032 0.000 1.033 35 K CB 0.396 32.904 32.500 0.013 0.000 0.779 35 K HN 0.058 8.297 8.250 -0.020 0.000 0.459 36 V N -0.026 119.980 119.914 0.154 0.000 2.939 36 V HA 0.326 4.520 4.120 0.124 0.000 0.320 36 V C -2.838 173.417 176.094 0.268 0.000 1.101 36 V CA -2.123 60.281 62.300 0.173 0.000 1.345 36 V CB 1.183 33.070 31.823 0.106 0.000 1.079 36 V HN -0.165 8.093 8.190 0.208 0.057 0.549 37 P HA 0.476 5.017 4.420 0.201 0.000 0.282 37 P C -1.334 176.002 177.300 0.060 0.000 1.287 37 P CA -1.904 61.311 63.100 0.192 0.000 0.792 37 P CB -0.705 31.117 31.700 0.204 0.000 1.163 38 P HA 0.194 4.711 4.420 0.161 0.000 0.282 38 P C -1.806 175.484 177.300 -0.016 0.000 1.259 38 P CA -1.172 61.959 63.100 0.051 0.000 0.826 38 P CB 1.548 33.262 31.700 0.023 0.000 1.064 39 H N -1.704 117.496 119.070 0.217 0.000 2.524 39 H HA 0.245 5.044 4.556 0.404 0.000 0.353 39 H C -1.368 174.049 175.328 0.149 0.000 1.136 39 H CA -0.381 55.831 56.048 0.273 0.000 1.193 39 H CB 3.817 33.706 29.762 0.211 0.000 1.558 39 H HN 0.079 8.567 8.280 0.346 0.000 0.515 40 N N 1.625 120.424 118.700 0.165 0.000 2.372 40 N HA 0.208 5.005 4.740 0.095 0.000 0.285 40 N C -1.896 173.564 175.510 -0.083 0.000 1.008 40 N CA -0.911 52.147 53.050 0.013 0.000 0.880 40 N CB 2.480 40.889 38.487 -0.130 0.000 1.239 40 N HN -0.174 8.305 8.380 0.166 0.000 0.484 41 V N 5.430 125.262 119.914 -0.137 0.000 2.448 41 V HA 0.472 4.592 4.120 -0.247 -0.148 0.295 41 V C -1.512 174.232 176.094 -0.584 0.000 1.025 41 V CA -1.934 60.207 62.300 -0.266 0.000 0.859 41 V CB 1.673 33.487 31.823 -0.015 0.000 0.988 41 V HN 0.526 8.642 8.190 -0.124 0.000 0.431 42 V N 0.275 119.798 119.914 -0.651 0.000 3.282 42 V HA 0.374 4.166 4.120 -0.546 0.000 0.295 42 V C -2.959 172.807 176.094 -0.547 0.000 1.451 42 V CA -1.283 60.679 62.300 -0.563 0.000 1.062 42 V CB 3.704 35.346 31.823 -0.302 0.000 1.128 42 V HN -0.307 7.527 8.190 -0.593 0.000 0.456 43 F N -2.214 117.801 119.950 0.109 0.000 2.382 43 F HA 0.460 5.334 4.527 0.300 -0.168 0.361 43 F C 0.296 176.190 175.800 0.156 0.000 1.109 43 F CA -2.215 55.901 58.000 0.193 0.000 1.031 43 F CB 0.663 39.743 39.000 0.135 0.000 1.234 43 F HN 0.127 8.685 8.300 0.430 0.000 0.445 44 D N 4.692 125.280 120.400 0.313 0.000 2.506 44 D HA -0.204 4.545 4.640 0.181 0.000 0.234 44 D C -0.086 176.291 176.300 0.128 0.000 1.143 44 D CA 0.489 54.589 54.000 0.167 0.000 0.871 44 D CB 1.916 42.721 40.800 0.008 0.000 1.190 44 D HN -0.567 7.999 8.370 0.327 0.000 0.459 45 A N 3.883 126.752 122.820 0.082 0.000 2.327 45 A HA -0.047 4.307 4.320 0.057 0.000 0.228 45 A C -0.744 176.857 177.584 0.029 0.000 1.275 45 A CA 0.987 53.055 52.037 0.052 0.000 0.875 45 A CB 0.073 19.095 19.000 0.036 0.000 0.925 45 A HN 0.424 8.618 8.150 0.074 0.000 0.493 46 A N -3.036 119.796 122.820 0.021 0.000 2.066 46 A HA 0.113 4.435 4.320 0.005 0.000 0.198 46 A C -0.504 177.083 177.584 0.005 0.000 1.405 46 A CA 0.302 52.340 52.037 0.002 0.000 0.973 46 A CB 0.568 19.556 19.000 -0.020 0.000 1.026 46 A HN 0.023 8.078 8.150 0.027 0.111 0.474 47 L N 0.892 122.122 121.223 0.011 0.000 2.719 47 L HA 0.132 4.473 4.340 0.002 0.000 0.236 47 L C -2.079 174.835 176.870 0.073 0.000 1.285 47 L CA -1.044 53.806 54.840 0.016 0.000 1.222 47 L CB -1.839 40.209 42.059 -0.019 0.000 1.493 47 L HN -0.111 8.129 8.230 0.016 0.000 0.415 48 N N -2.499 116.244 118.700 0.072 0.000 2.525 48 N HA 0.490 5.339 4.740 0.183 0.000 0.270 48 N C -1.770 173.792 175.510 0.087 0.000 1.321 48 N CA -2.703 50.414 53.050 0.112 0.000 0.797 48 N CB -0.104 38.426 38.487 0.073 0.000 1.529 48 N HN -0.804 7.542 8.380 0.046 0.061 0.491 49 P HA -0.022 4.436 4.420 0.065 0.000 0.231 49 P C -1.069 176.264 177.300 0.055 0.000 1.168 49 P CA 0.891 64.043 63.100 0.086 0.000 0.779 49 P CB 0.323 32.096 31.700 0.122 0.000 0.844 50 A N -0.493 122.353 122.820 0.044 0.000 3.258 50 A HA 0.108 4.440 4.320 0.020 0.000 0.318 50 A C -1.055 176.533 177.584 0.007 0.000 0.990 50 A CA -0.675 51.374 52.037 0.019 0.000 0.885 50 A CB 0.482 19.489 19.000 0.010 0.000 1.090 50 A HN -0.487 7.645 8.150 0.050 0.049 0.479 51 K N 0.440 120.847 120.400 0.012 0.000 2.178 51 K HA -0.294 4.201 4.320 0.011 -0.168 0.256 51 K C -0.973 175.627 176.600 0.000 0.000 1.258 51 K CA 0.736 57.027 56.287 0.008 0.000 1.273 51 K CB -1.887 30.617 32.500 0.008 0.000 0.834 51 K HN 0.008 8.268 8.250 0.017 0.000 0.447 52 S N 2.732 118.428 115.700 -0.007 0.000 3.144 52 S HA 0.206 4.672 4.470 -0.007 0.000 0.325 52 S C -1.830 172.762 174.600 -0.013 0.000 1.161 52 S CA -0.761 57.432 58.200 -0.012 0.000 0.920 52 S CB 2.241 65.429 63.200 -0.020 0.000 1.340 52 S HN -0.420 7.885 8.310 -0.008 0.000 0.681 53 A N -0.351 122.458 122.820 -0.019 0.000 3.455 53 A HA 0.327 4.637 4.320 -0.015 0.000 0.225 53 A C -1.911 175.657 177.584 -0.027 0.000 1.052 53 A CA 0.746 52.773 52.037 -0.017 0.000 1.005 53 A CB 0.818 19.815 19.000 -0.005 0.000 1.318 53 A HN 0.147 8.284 8.150 -0.021 0.000 0.639 54 D N -0.602 119.770 120.400 -0.046 0.000 2.971 54 D HA -0.031 4.586 4.640 -0.040 0.000 0.221 54 D C 0.486 176.735 176.300 -0.084 0.000 1.406 54 D CA 0.611 54.581 54.000 -0.051 0.000 1.328 54 D CB 0.961 41.736 40.800 -0.041 0.000 1.369 54 D HN -0.392 7.943 8.370 -0.057 0.000 0.364 55 L N -1.285 119.872 121.223 -0.111 0.000 2.189 55 L HA -0.233 4.020 4.340 -0.145 0.000 0.214 55 L C 0.750 177.469 176.870 -0.251 0.000 1.097 55 L CA 2.256 56.992 54.840 -0.172 0.000 0.764 55 L CB -0.687 41.254 42.059 -0.196 0.000 0.900 55 L HN -0.019 8.154 8.230 -0.096 0.000 0.436 56 A N -3.314 119.379 122.820 -0.211 0.000 1.929 56 A HA -0.092 3.980 4.320 -0.412 0.000 0.216 56 A C 2.041 179.560 177.584 -0.108 0.000 1.176 56 A CA 1.946 53.858 52.037 -0.208 0.000 0.628 56 A CB -0.729 18.234 19.000 -0.063 0.000 0.816 56 A HN -0.034 7.993 8.150 -0.153 0.031 0.444 57 K N -1.036 119.323 120.400 -0.069 0.000 2.077 57 K HA -0.327 3.989 4.320 -0.007 0.000 0.213 57 K C 1.058 177.635 176.600 -0.039 0.000 1.051 57 K CA 2.755 59.022 56.287 -0.033 0.000 0.929 57 K CB -0.312 32.170 32.500 -0.030 0.000 0.715 57 K HN -0.318 7.792 8.250 -0.072 0.097 0.451 58 S N -3.177 112.474 115.700 -0.082 0.000 2.618 58 S HA 0.106 4.553 4.470 -0.038 0.000 0.242 58 S C -0.751 173.764 174.600 -0.141 0.000 0.972 58 S CA 0.450 58.602 58.200 -0.080 0.000 1.004 58 S CB 0.014 63.165 63.200 -0.081 0.000 0.778 58 S HN -0.557 7.688 8.310 -0.107 0.001 0.459 59 L N -0.515 120.606 121.223 -0.170 0.000 2.664 59 L HA 0.262 4.409 4.340 -0.323 0.000 0.198 59 L C -1.353 175.644 176.870 0.211 0.000 1.057 59 L CA 0.438 55.096 54.840 -0.304 0.000 0.871 59 L CB 2.692 44.172 42.059 -0.966 0.000 1.364 59 L HN -0.011 7.926 8.230 -0.116 0.223 0.483 60 S N -0.437 115.450 115.700 0.312 0.000 2.580 60 S HA 0.022 4.804 4.470 0.520 0.000 0.274 60 S C -0.752 173.952 174.600 0.175 0.000 1.329 60 S CA 0.532 58.959 58.200 0.379 0.000 1.036 60 S CB 1.008 64.375 63.200 0.277 0.000 0.919 60 S HN -0.252 8.013 8.310 0.111 0.112 0.515 61 H N 1.681 120.829 119.070 0.130 0.000 2.812 61 H HA 0.304 4.901 4.556 0.070 0.000 0.355 61 H C -0.819 174.537 175.328 0.047 0.000 1.207 61 H CA -1.705 54.392 56.048 0.080 0.000 1.217 61 H CB 1.129 30.945 29.762 0.090 0.000 1.874 61 H HN -0.351 7.724 8.280 -0.343 0.000 0.581 62 K N -0.917 119.630 120.400 0.245 0.000 2.082 62 K HA 0.231 4.554 4.320 0.005 0.000 0.242 62 K C -0.982 175.773 176.600 0.258 0.000 1.070 62 K CA -1.706 54.666 56.287 0.142 0.000 0.892 62 K CB 1.955 34.498 32.500 0.072 0.000 1.417 62 K HN -0.146 8.290 8.250 0.309 0.000 0.541 63 Q N -2.262 117.616 119.800 0.130 0.000 3.227 63 Q HA -0.265 4.117 4.340 0.069 0.000 0.026 63 Q C -0.385 175.692 176.000 0.130 0.000 1.706 63 Q CA 0.318 56.185 55.803 0.107 0.000 0.243 63 Q CB 0.226 29.020 28.738 0.093 0.000 0.584 63 Q HN 0.103 8.422 8.270 0.081 0.000 0.322 64 L N -0.080 121.193 121.223 0.083 0.000 2.482 64 L HA -0.136 4.264 4.340 0.101 0.000 0.273 64 L C 0.465 177.394 176.870 0.100 0.000 1.228 64 L CA 0.113 55.006 54.840 0.088 0.000 0.827 64 L CB 0.525 42.614 42.059 0.050 0.000 1.099 64 L HN 0.229 8.494 8.230 0.059 0.000 0.494 65 L N 0.639 121.938 121.223 0.127 0.000 2.448 65 L HA 0.018 4.395 4.340 0.061 0.000 0.278 65 L C -0.237 176.681 176.870 0.079 0.000 1.201 65 L CA -0.480 54.423 54.840 0.105 0.000 1.036 65 L CB -1.541 40.617 42.059 0.165 0.000 1.325 65 L HN 0.425 8.744 8.230 0.149 0.000 0.441 66 M N 4.414 124.042 119.600 0.046 0.000 2.618 66 M HA -0.135 4.372 4.480 0.045 0.000 0.240 66 M C -0.123 176.191 176.300 0.023 0.000 1.123 66 M CA 0.995 56.317 55.300 0.035 0.000 1.060 66 M CB 0.335 32.950 32.600 0.024 0.000 1.535 66 M HN -0.322 7.989 8.290 0.035 0.000 0.507 67 S N 0.500 116.209 115.700 0.016 0.000 2.422 67 S HA 0.389 4.858 4.470 -0.001 0.000 0.308 67 S C -1.794 172.807 174.600 0.002 0.000 1.097 67 S CA -3.583 54.617 58.200 -0.000 0.000 1.099 67 S CB 1.149 64.337 63.200 -0.019 0.000 0.976 67 S HN -0.422 7.810 8.310 0.021 0.090 0.471 68 P HA 0.045 4.679 4.420 0.005 -0.211 0.273 68 P C -0.501 176.786 177.300 -0.023 0.000 1.428 68 P CA -0.475 62.624 63.100 -0.003 0.000 0.995 68 P CB -1.323 30.379 31.700 0.003 0.000 1.286 69 G N 4.903 113.679 108.800 -0.040 0.000 2.421 69 G HA2 -0.148 3.850 3.960 -0.063 0.000 0.188 69 G HA3 -0.148 3.787 3.960 -0.042 0.000 0.188 69 G C -1.763 173.102 174.900 -0.058 0.000 1.001 69 G CA 0.077 45.146 45.100 -0.052 0.000 0.693 69 G HN 0.889 9.524 8.290 -0.045 -0.372 0.479 70 Q N -2.715 117.054 119.800 -0.052 0.000 2.377 70 Q HA 0.330 4.631 4.340 -0.064 0.000 0.279 70 Q C -2.417 173.553 176.000 -0.050 0.000 1.049 70 Q CA -1.219 54.549 55.803 -0.058 0.000 0.825 70 Q CB 3.396 32.098 28.738 -0.060 0.000 1.401 70 Q HN -0.817 7.427 8.270 -0.042 0.000 0.404 71 S N 1.884 117.555 115.700 -0.048 0.000 3.414 71 S HA 0.304 4.745 4.470 -0.048 0.000 0.193 71 S C 0.261 174.778 174.600 -0.137 0.000 0.825 71 S CA 0.182 58.355 58.200 -0.045 0.000 0.837 71 S CB 1.817 65.064 63.200 0.078 0.000 0.940 71 S HN 0.737 9.126 8.310 -0.056 -0.113 0.639 72 T N 3.070 117.556 114.554 -0.115 0.000 3.705 72 T HA 0.292 4.540 4.350 -0.171 0.000 0.342 72 T C -1.865 172.677 174.700 -0.263 0.000 1.043 72 T CA 0.156 62.153 62.100 -0.172 0.000 1.071 72 T CB 3.175 71.884 68.868 -0.265 0.000 1.124 72 T HN -0.625 7.607 8.240 -0.014 0.000 0.467 73 S N 6.958 122.498 115.700 -0.268 0.000 2.498 73 S HA 0.094 4.343 4.470 -0.672 -0.183 0.314 73 S C 0.239 174.709 174.600 -0.216 0.000 1.141 73 S CA -0.385 57.596 58.200 -0.364 0.000 1.087 73 S CB 0.081 63.155 63.200 -0.209 0.000 1.178 73 S HN 0.156 8.356 8.310 -0.185 0.000 0.533 74 T N 11.338 125.757 114.554 -0.225 0.000 2.738 74 T HA 0.058 4.420 4.350 0.021 0.000 0.294 74 T C -0.456 174.280 174.700 0.060 0.000 0.914 74 T CA 0.668 62.789 62.100 0.035 0.000 1.052 74 T CB 0.491 69.537 68.868 0.297 0.000 0.897 74 T HN -0.170 7.678 8.240 -0.653 0.000 0.522 75 T N 8.738 123.307 114.554 0.025 0.000 3.182 75 T HA -0.029 4.418 4.350 0.163 0.000 0.274 75 T C -0.674 174.091 174.700 0.109 0.000 0.997 75 T CA -0.451 61.706 62.100 0.095 0.000 1.082 75 T CB -1.013 67.883 68.868 0.046 0.000 1.005 75 T HN 0.139 8.373 8.240 -0.009 0.000 0.688 76 F N 5.528 125.519 119.950 0.069 0.000 2.623 76 F HA -0.266 4.260 4.527 -0.002 0.000 0.381 76 F C -0.060 175.755 175.800 0.025 0.000 1.081 76 F CA 0.487 58.515 58.000 0.046 0.000 1.293 76 F CB -0.423 38.644 39.000 0.111 0.000 1.006 76 F HN -0.525 8.141 8.300 0.642 0.019 0.578 77 P HA 0.094 4.545 4.420 0.051 0.000 0.277 77 P C -0.826 176.533 177.300 0.099 0.000 1.271 77 P CA -0.977 62.160 63.100 0.062 0.000 0.795 77 P CB 1.058 32.752 31.700 -0.010 0.000 1.101 78 A N -2.883 119.976 122.820 0.064 0.000 2.235 78 A HA -0.132 4.420 4.320 0.081 -0.184 0.208 78 A C 0.054 177.673 177.584 0.058 0.000 1.172 78 A CA 1.285 53.361 52.037 0.064 0.000 0.786 78 A CB -0.238 18.788 19.000 0.044 0.000 0.804 78 A HN 0.233 8.409 8.150 0.044 0.000 0.479 79 D N -2.979 117.451 120.400 0.050 0.000 2.367 79 D HA -0.003 4.659 4.640 0.035 0.000 0.207 79 D C -0.090 176.246 176.300 0.059 0.000 1.034 79 D CA 0.060 54.081 54.000 0.036 0.000 0.861 79 D CB 0.276 41.078 40.800 0.002 0.000 0.943 79 D HN -0.280 8.016 8.370 0.046 0.101 0.515 80 A N 2.086 124.973 122.820 0.113 0.000 2.567 80 A HA -0.152 4.240 4.320 0.120 0.000 0.263 80 A C -1.857 175.856 177.584 0.215 0.000 1.030 80 A CA -0.314 51.849 52.037 0.210 0.000 0.833 80 A CB -0.302 18.922 19.000 0.373 0.000 0.924 80 A HN -0.712 7.356 8.150 0.123 0.156 0.518 81 P HA 0.011 4.504 4.420 0.121 0.000 0.281 81 P C -0.664 176.794 177.300 0.264 0.000 1.252 81 P CA -0.474 62.734 63.100 0.180 0.000 0.778 81 P CB 0.803 32.576 31.700 0.121 0.000 0.895 82 A N 4.296 127.199 122.820 0.139 0.000 2.475 82 A HA -0.052 4.449 4.320 0.032 -0.162 0.239 82 A C 0.336 177.960 177.584 0.067 0.000 1.087 82 A CA 0.639 52.717 52.037 0.068 0.000 0.779 82 A CB 0.828 19.845 19.000 0.028 0.000 1.036 82 A HN 0.201 8.412 8.150 0.102 0.000 0.506 83 G N -0.059 108.729 108.800 -0.020 0.000 2.214 83 G HA2 -0.171 3.776 3.960 -0.023 0.000 0.200 83 G HA3 -0.171 3.818 3.960 0.047 0.000 0.200 83 G C -2.790 172.044 174.900 -0.110 0.000 1.126 83 G CA -0.033 45.057 45.100 -0.017 0.000 1.284 83 G HN 0.124 8.266 8.290 -0.073 0.104 0.493 84 E N 1.214 121.377 120.200 -0.061 0.000 2.406 84 E HA 0.809 5.196 4.350 -0.354 -0.250 0.297 84 E C -1.061 175.598 176.600 0.099 0.000 0.917 84 E CA -1.349 54.964 56.400 -0.144 0.000 0.795 84 E CB 2.166 31.814 29.700 -0.086 0.000 1.285 84 E HN -0.094 8.311 8.360 0.076 0.000 0.400 85 Y N 3.918 124.275 120.300 0.094 0.000 2.421 85 Y HA 0.251 4.898 4.550 0.162 0.000 0.366 85 Y C -0.054 175.892 175.900 0.077 0.000 1.360 85 Y CA -2.148 56.067 58.100 0.192 0.000 1.663 85 Y CB 1.284 40.008 38.460 0.440 0.000 1.677 85 Y HN 0.575 8.486 8.280 -0.426 0.113 0.584 86 T N -0.201 114.549 114.554 0.325 0.000 4.096 86 T HA 0.406 4.653 4.350 -0.449 -0.167 0.336 86 T C -1.507 173.171 174.700 -0.037 0.000 0.820 86 T CA -0.331 61.708 62.100 -0.101 0.000 0.986 86 T CB 1.345 70.175 68.868 -0.063 0.000 1.077 86 T HN -0.122 8.477 8.240 0.599 0.000 0.466 87 F N 3.925 123.862 119.950 -0.021 0.000 2.509 87 F HA 1.173 5.868 4.527 -0.032 -0.187 0.334 87 F C -1.723 174.059 175.800 -0.031 0.000 1.060 87 F CA -3.302 54.606 58.000 -0.153 0.000 0.997 87 F CB 2.223 40.883 39.000 -0.567 0.000 1.271 87 F HN -0.049 7.049 8.300 -2.002 0.000 0.488 88 Y N -7.077 113.158 120.300 -0.110 0.000 2.905 88 Y HA 0.630 5.246 4.550 -0.176 -0.171 0.322 88 Y C -2.311 173.618 175.900 0.048 0.000 1.455 88 Y CA -2.288 55.756 58.100 -0.094 0.000 1.083 88 Y CB 1.206 39.605 38.460 -0.101 0.000 1.473 88 Y HN -0.405 7.814 8.280 -0.103 0.000 0.449 89 C N 0.064 119.386 119.300 0.036 0.000 2.456 89 C HA 0.684 5.346 4.460 -0.122 -0.275 0.325 89 C C 0.087 175.056 174.990 -0.036 0.000 1.217 89 C CA -1.065 57.952 59.018 -0.002 0.000 1.687 89 C CB 2.788 30.711 27.740 0.304 0.000 2.270 89 C HN 0.385 8.783 8.230 0.280 0.000 0.499 90 E N 3.999 124.117 120.200 -0.137 0.000 2.051 90 E HA -0.054 4.332 4.350 0.060 0.000 0.189 90 E C -0.489 176.057 176.600 -0.089 0.000 0.979 90 E CA 4.170 60.533 56.400 -0.061 0.000 0.803 90 E CB -0.886 28.758 29.700 -0.092 0.000 0.761 90 E HN 0.434 8.691 8.360 -0.170 0.000 0.451 91 P HA -0.031 4.247 4.420 -0.237 0.000 0.211 91 P C 0.314 177.399 177.300 -0.359 0.000 1.188 91 P CA 1.706 64.575 63.100 -0.386 0.000 0.904 91 P CB -0.160 31.122 31.700 -0.698 0.000 0.765 92 H N -0.591 118.459 119.070 -0.032 0.000 3.680 92 H HA 0.150 4.716 4.556 0.015 0.000 0.204 92 H C -0.399 174.976 175.328 0.078 0.000 1.738 92 H CA -0.371 55.692 56.048 0.025 0.000 1.409 92 H CB -1.713 28.084 29.762 0.058 0.000 1.730 92 H HN 0.037 7.619 8.280 -1.163 0.000 0.684 93 R N 1.556 122.117 120.500 0.103 0.000 2.189 93 R HA 0.055 4.493 4.340 0.164 0.000 0.203 93 R C 1.034 177.388 176.300 0.090 0.000 1.012 93 R CA 0.977 57.147 56.100 0.117 0.000 1.015 93 R CB 0.558 30.912 30.300 0.089 0.000 0.938 93 R HN -0.051 8.173 8.270 0.035 0.067 0.472 94 G N -1.785 107.062 108.800 0.077 0.000 3.678 94 G HA2 0.174 4.162 3.960 0.047 0.000 0.287 94 G HA3 0.174 4.162 3.960 0.047 0.000 0.287 94 G C -0.832 174.114 174.900 0.077 0.000 1.280 94 G CA -0.068 45.068 45.100 0.060 0.000 1.118 94 G HN 0.178 8.512 8.290 0.074 0.000 0.563 95 A N 0.118 123.002 122.820 0.107 0.000 2.585 95 A HA 0.319 4.691 4.320 0.086 0.000 0.281 95 A C -0.317 177.334 177.584 0.113 0.000 0.945 95 A CA -1.023 51.081 52.037 0.113 0.000 1.031 95 A CB 0.059 19.149 19.000 0.150 0.000 1.221 95 A HN -0.622 7.500 8.150 0.123 0.101 0.496 96 G N -1.185 107.666 108.800 0.085 0.000 2.337 96 G HA2 -0.415 3.567 3.960 0.036 0.000 0.290 96 G HA3 -0.415 3.579 3.960 0.058 0.000 0.290 96 G C 0.643 175.604 174.900 0.102 0.000 1.003 96 G CA 1.139 46.278 45.100 0.066 0.000 0.825 96 G HN 0.184 8.516 8.290 0.071 0.000 0.509 97 M N 0.708 120.405 119.600 0.163 0.000 3.700 97 M HA -0.057 4.659 4.480 0.394 0.000 0.190 97 M C -1.981 174.360 176.300 0.069 0.000 1.422 97 M CA 0.275 55.742 55.300 0.277 0.000 1.646 97 M CB -2.300 30.537 32.600 0.396 0.000 1.154 97 M HN -0.072 8.272 8.290 0.162 0.043 0.506 98 V N 1.030 120.882 119.914 -0.104 0.000 2.357 98 V HA 0.461 4.535 4.120 -0.308 -0.139 0.281 98 V C -0.383 175.394 176.094 -0.528 0.000 1.015 98 V CA -1.306 60.819 62.300 -0.292 0.000 0.827 98 V CB 0.477 32.199 31.823 -0.169 0.000 1.018 98 V HN -0.074 7.998 8.190 -0.045 0.091 0.432 99 G N 5.358 113.560 108.800 -0.997 0.000 2.521 99 G HA2 0.597 4.380 3.960 -0.527 0.000 0.323 99 G HA3 0.597 4.056 3.960 -0.831 0.003 0.323 99 G C -2.589 171.412 174.900 -1.498 0.000 1.211 99 G CA -1.716 42.800 45.100 -0.973 0.000 0.979 99 G HN -0.253 7.308 8.290 -1.215 0.000 0.490 100 K N -1.390 118.506 120.400 -0.840 0.000 2.550 100 K HA 0.407 4.217 4.320 -0.851 0.000 0.252 100 K C -2.045 174.544 176.600 -0.019 0.000 0.943 100 K CA -1.181 54.781 56.287 -0.541 0.000 0.806 100 K CB 4.165 36.479 32.500 -0.309 0.000 1.289 100 K HN -0.408 7.616 8.250 -0.376 0.000 0.435 101 I N 4.280 124.998 120.570 0.246 0.000 2.416 101 I HA -0.072 4.205 4.170 -0.014 -0.115 0.288 101 I C -0.481 175.370 176.117 -0.444 0.000 1.051 101 I CA -0.481 60.781 61.300 -0.064 0.000 1.375 101 I CB 1.354 39.298 38.000 -0.094 0.000 1.407 101 I HN 0.548 9.072 8.210 0.524 0.000 0.516 102 T N 12.386 126.725 114.554 -0.358 0.000 2.832 102 T HA 0.297 4.594 4.350 -0.368 -0.167 0.313 102 T C -1.025 173.461 174.700 -0.357 0.000 1.035 102 T CA -0.542 61.355 62.100 -0.338 0.000 0.950 102 T CB 0.280 69.028 68.868 -0.200 0.000 0.984 102 T HN 1.061 8.999 8.240 -0.282 0.134 0.486 103 V N 9.086 128.751 119.914 -0.415 0.000 2.284 103 V HA 0.361 4.642 4.120 -0.249 -0.310 0.260 103 V C 0.071 176.082 176.094 -0.139 0.000 1.084 103 V CA -2.552 59.589 62.300 -0.265 0.000 0.894 103 V CB -1.081 30.609 31.823 -0.223 0.000 1.119 103 V HN 0.318 8.187 8.190 -0.535 0.000 0.484 104 A N 8.128 130.881 122.820 -0.111 0.000 2.567 104 A HA -0.230 4.053 4.320 -0.062 0.000 0.236 104 A C -0.117 177.446 177.584 -0.034 0.000 1.088 104 A CA 1.203 53.202 52.037 -0.063 0.000 0.776 104 A CB 0.350 19.321 19.000 -0.049 0.000 1.033 104 A HN -0.029 8.045 8.150 -0.128 0.000 0.513 105 G N 0.000 108.789 108.800 -0.018 0.000 5.446 105 G HA2 0.000 nan 3.960 nan 0.000 0.244 105 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 105 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 105 G HN 0.000 8.278 8.290 -0.020 0.000 0.925