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 2kbg_1_A DATA FIRST_RESID 1 DATA SEQUENCE REPSPPSIHG QPSSGKSFKL SITKQDDGGA PILEYIVKYR SKDKEDQWLE DATA SEQUENCE KKVQGNKDHI ILEHLQWTMG YEVQITAANR LGYSEPTVYE FSMPPKPNII DATA SEQUENCE KD 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 R HA 0.000 4.343 4.340 0.004 0.000 0.208 1 R C 0.000 176.305 176.300 0.008 0.000 0.893 1 R CA 0.000 56.104 56.100 0.006 0.000 0.921 1 R CB 0.000 30.305 30.300 0.009 0.000 0.687 2 E N 5.922 126.127 120.200 0.008 0.000 2.914 2 E HA 0.344 4.700 4.350 0.011 0.000 0.246 2 E C -2.402 174.207 176.600 0.014 0.000 1.146 2 E CA -2.293 54.113 56.400 0.011 0.000 0.803 2 E CB 1.529 31.235 29.700 0.010 0.000 1.409 2 E HN 0.360 8.724 8.360 0.007 0.000 0.392 3 P HA 0.534 5.147 4.420 0.023 -0.179 0.338 3 P C -1.738 175.577 177.300 0.025 0.000 1.273 3 P CA -1.142 61.971 63.100 0.022 0.000 0.778 3 P CB 2.158 33.871 31.700 0.021 0.000 1.452 4 S N -1.751 113.967 115.700 0.031 0.000 2.683 4 S HA 0.219 4.705 4.470 0.027 0.000 0.269 4 S C -2.602 172.021 174.600 0.038 0.000 1.165 4 S CA -1.767 56.452 58.200 0.031 0.000 0.840 4 S CB -0.030 63.189 63.200 0.031 0.000 1.169 4 S HN 0.016 8.346 8.310 0.034 0.000 0.490 5 P HA 0.186 4.634 4.420 0.047 0.000 0.272 5 P C -2.133 175.199 177.300 0.053 0.000 1.248 5 P CA -0.814 62.313 63.100 0.045 0.000 0.799 5 P CB -1.023 30.702 31.700 0.041 0.000 0.997 6 P HA -0.162 4.309 4.420 0.085 0.000 0.272 6 P C -0.996 176.332 177.300 0.046 0.000 1.210 6 P CA 0.577 63.720 63.100 0.072 0.000 0.789 6 P CB 0.514 32.272 31.700 0.097 0.000 0.849 7 S N -2.110 113.608 115.700 0.029 0.000 2.589 7 S HA 0.130 4.607 4.470 0.011 0.000 0.210 7 S C -1.951 172.631 174.600 -0.031 0.000 0.803 7 S CA 0.228 58.436 58.200 0.013 0.000 1.061 7 S CB 0.560 63.786 63.200 0.044 0.000 1.637 7 S HN 0.044 8.375 8.310 0.034 0.000 0.462 8 I N 1.093 121.580 120.570 -0.138 0.000 2.466 8 I HA 0.781 5.087 4.170 -0.161 -0.233 0.289 8 I C -0.753 175.110 176.117 -0.423 0.000 1.026 8 I CA -1.328 59.798 61.300 -0.291 0.000 1.078 8 I CB 2.628 40.340 38.000 -0.480 0.000 1.249 8 I HN -0.278 7.843 8.210 -0.148 0.000 0.429 9 H N 8.463 127.328 119.070 -0.343 0.000 2.595 9 H HA 0.312 4.683 4.556 -0.308 0.000 0.313 9 H C -1.157 173.978 175.328 -0.321 0.000 1.023 9 H CA -1.232 54.637 56.048 -0.298 0.000 1.218 9 H CB 2.945 32.597 29.762 -0.183 0.000 1.403 9 H HN -0.004 8.214 8.280 -0.103 0.000 0.477 10 G N 3.600 112.163 108.800 -0.395 0.000 2.377 10 G HA2 0.262 4.251 3.960 -0.282 0.000 0.299 10 G HA3 0.262 4.144 3.960 -0.131 0.000 0.299 10 G C -1.909 172.674 174.900 -0.528 0.000 1.150 10 G CA -0.349 44.562 45.100 -0.314 0.000 0.847 10 G HN 0.335 8.292 8.290 -0.556 0.000 0.501 11 Q N -0.284 118.836 119.800 -1.134 0.000 2.391 11 Q HA 0.436 4.349 4.340 -0.713 0.000 0.279 11 Q C -2.516 172.728 176.000 -1.260 0.000 1.028 11 Q CA -3.241 51.991 55.803 -0.951 0.000 0.836 11 Q CB 3.702 32.234 28.738 -0.343 0.000 1.414 11 Q HN -0.428 7.214 8.270 -1.167 -0.072 0.397 12 P HA 0.295 4.768 4.420 0.088 0.000 0.260 12 P C -0.458 176.825 177.300 -0.028 0.000 1.651 12 P CA -0.253 62.808 63.100 -0.066 0.000 1.139 12 P CB -0.432 31.419 31.700 0.252 0.000 1.756 13 S N 5.026 120.694 115.700 -0.052 0.000 2.472 13 S HA -0.274 4.173 4.470 -0.038 0.000 0.213 13 S C -0.252 174.378 174.600 0.051 0.000 1.064 13 S CA 1.939 60.133 58.200 -0.010 0.000 1.144 13 S CB 0.238 63.439 63.200 0.002 0.000 1.085 13 S HN -0.177 8.076 8.310 -0.095 0.000 0.405 14 S N 2.021 117.769 115.700 0.080 0.000 2.614 14 S HA 0.127 4.664 4.470 0.111 0.000 0.288 14 S C -0.278 174.403 174.600 0.135 0.000 1.137 14 S CA -0.480 57.781 58.200 0.101 0.000 0.992 14 S CB 1.601 64.843 63.200 0.071 0.000 1.026 14 S HN -0.329 8.027 8.310 0.076 0.000 0.486 15 G N 6.416 115.334 108.800 0.196 0.000 2.531 15 G HA2 -0.353 3.809 3.960 0.337 0.000 0.274 15 G HA3 -0.353 3.716 3.960 0.182 0.000 0.274 15 G C -0.461 174.595 174.900 0.259 0.000 1.159 15 G CA 0.847 46.102 45.100 0.258 0.000 0.969 15 G HN 0.491 8.901 8.290 0.200 0.000 0.554 16 K N 3.069 123.470 120.400 0.002 0.000 2.379 16 K HA 0.067 3.798 4.320 -0.980 0.000 0.194 16 K C -0.091 176.400 176.600 -0.182 0.000 1.031 16 K CA -0.242 55.763 56.287 -0.471 0.000 1.037 16 K CB 0.649 32.733 32.500 -0.693 0.000 0.824 16 K HN 0.182 8.452 8.250 0.034 0.000 0.516 17 S N 0.703 116.402 115.700 -0.001 0.000 2.568 17 S HA -0.026 4.604 4.470 0.034 -0.140 0.282 17 S C -0.824 173.933 174.600 0.261 0.000 1.338 17 S CA 0.807 59.055 58.200 0.080 0.000 1.045 17 S CB 1.397 64.634 63.200 0.062 0.000 0.873 17 S HN -0.823 7.453 8.310 0.020 0.047 0.516 18 F N 4.549 124.531 119.950 0.054 0.000 2.507 18 F HA 0.380 5.145 4.527 0.102 -0.177 0.325 18 F C -1.470 174.379 175.800 0.082 0.000 1.116 18 F CA -1.335 56.737 58.000 0.119 0.000 0.930 18 F CB 4.356 43.536 39.000 0.300 0.000 1.146 18 F HN -0.332 8.135 8.300 0.278 0.000 0.447 19 K N 6.847 127.153 120.400 -0.157 0.000 2.250 19 K HA 0.263 4.759 4.320 0.029 -0.158 0.285 19 K C -1.193 175.354 176.600 -0.088 0.000 1.097 19 K CA -0.984 55.258 56.287 -0.074 0.000 0.913 19 K CB 0.418 32.857 32.500 -0.101 0.000 1.179 19 K HN 0.894 8.769 8.250 -0.442 0.109 0.462 20 L N 8.152 129.382 121.223 0.011 0.000 2.288 20 L HA 0.333 4.824 4.340 -0.109 -0.217 0.283 20 L C -0.529 176.330 176.870 -0.018 0.000 1.072 20 L CA -1.250 53.574 54.840 -0.026 0.000 0.862 20 L CB -0.815 41.277 42.059 0.054 0.000 1.245 20 L HN -0.078 8.185 8.230 0.055 0.000 0.432 21 S N 3.708 119.390 115.700 -0.029 0.000 2.510 21 S HA -0.048 4.446 4.470 0.039 0.000 0.279 21 S C -0.488 174.094 174.600 -0.029 0.000 1.284 21 S CA -0.438 57.758 58.200 -0.008 0.000 1.059 21 S CB 0.642 63.825 63.200 -0.030 0.000 0.901 21 S HN 0.261 8.543 8.310 -0.046 0.000 0.491 22 I N 7.986 128.533 120.570 -0.039 0.000 2.322 22 I HA 0.167 4.335 4.170 -0.004 0.000 0.292 22 I C 0.130 176.223 176.117 -0.039 0.000 1.060 22 I CA -1.875 59.399 61.300 -0.043 0.000 1.309 22 I CB -1.842 36.074 38.000 -0.141 0.000 1.415 22 I HN -0.417 7.663 8.210 -0.038 0.108 0.492 23 T N 10.535 125.088 114.554 -0.001 0.000 2.729 23 T HA -0.063 4.276 4.350 -0.018 0.000 0.296 23 T C -0.517 174.205 174.700 0.038 0.000 0.928 23 T CA 0.148 62.249 62.100 0.003 0.000 1.045 23 T CB 0.648 69.518 68.868 0.004 0.000 0.902 23 T HN 0.243 8.489 8.240 0.009 0.000 0.500 24 K N 8.220 128.639 120.400 0.031 0.000 2.364 24 K HA -0.354 4.040 4.320 0.123 0.000 0.265 24 K C 0.519 177.162 176.600 0.071 0.000 1.189 24 K CA 1.151 57.479 56.287 0.070 0.000 1.224 24 K CB -1.234 31.291 32.500 0.043 0.000 0.813 24 K HN 0.257 8.508 8.250 0.002 0.000 0.490 25 Q N 3.334 123.193 119.800 0.098 0.000 2.185 25 Q HA 0.031 4.404 4.340 0.055 0.000 0.225 25 Q C -0.837 175.197 176.000 0.057 0.000 0.983 25 Q CA -1.081 54.764 55.803 0.071 0.000 0.950 25 Q CB 1.818 30.603 28.738 0.077 0.000 1.176 25 Q HN 0.064 8.421 8.270 0.146 0.000 0.510 26 D N 0.063 120.488 120.400 0.041 0.000 2.368 26 D HA -0.163 4.495 4.640 0.029 0.000 0.268 26 D C -0.607 175.710 176.300 0.027 0.000 1.298 26 D CA 0.562 54.581 54.000 0.031 0.000 0.938 26 D CB 0.304 41.118 40.800 0.024 0.000 1.101 26 D HN 0.161 8.555 8.370 0.039 0.000 0.509 27 D N 5.882 126.298 120.400 0.026 0.000 2.443 27 D HA -0.129 4.669 4.640 0.009 -0.152 0.239 27 D C 1.165 177.467 176.300 0.004 0.000 1.136 27 D CA 0.980 54.988 54.000 0.013 0.000 0.879 27 D CB 0.886 41.694 40.800 0.015 0.000 1.195 27 D HN -0.466 7.921 8.370 0.030 0.000 0.443 28 G N -0.987 107.809 108.800 -0.006 0.000 2.549 28 G HA2 -0.340 3.703 3.960 0.001 0.000 0.222 28 G HA3 -0.340 3.614 3.960 -0.010 0.000 0.222 28 G C -0.227 174.670 174.900 -0.004 0.000 1.100 28 G CA 2.031 47.128 45.100 -0.005 0.000 0.739 28 G HN 0.457 8.738 8.290 -0.016 0.000 0.577 29 G N -4.643 104.153 108.800 -0.006 0.000 2.870 29 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.216 29 G HA3 -0.154 3.803 3.960 -0.005 0.000 0.216 29 G C -1.824 173.071 174.900 -0.008 0.000 0.973 29 G CA -0.617 44.480 45.100 -0.004 0.000 0.807 29 G HN -0.413 7.802 8.290 -0.007 0.071 0.573 30 A N -0.360 122.452 122.820 -0.013 0.000 2.539 30 A HA 0.473 4.788 4.320 -0.010 0.000 0.296 30 A C -3.337 174.240 177.584 -0.013 0.000 1.073 30 A CA -1.977 50.051 52.037 -0.015 0.000 0.700 30 A CB 0.483 19.467 19.000 -0.027 0.000 1.296 30 A HN -0.440 7.701 8.150 -0.016 0.000 0.405 31 P HA 0.007 4.440 4.420 0.022 0.000 0.268 31 P C -1.213 176.088 177.300 0.001 0.000 1.204 31 P CA -0.390 62.716 63.100 0.009 0.000 0.768 31 P CB 0.819 32.527 31.700 0.013 0.000 0.842 32 I N 1.975 122.560 120.570 0.025 0.000 2.441 32 I HA -0.155 4.107 4.170 -0.058 -0.127 0.287 32 I C 1.051 177.202 176.117 0.057 0.000 1.049 32 I CA 0.055 61.359 61.300 0.007 0.000 1.381 32 I CB 0.516 38.519 38.000 0.004 0.000 1.409 32 I HN 0.182 8.426 8.210 0.057 0.000 0.523 33 L N 6.823 128.055 121.223 0.013 0.000 2.168 33 L HA 0.059 4.425 4.340 0.043 0.000 0.203 33 L C 0.210 177.129 176.870 0.082 0.000 1.078 33 L CA 1.767 56.627 54.840 0.033 0.000 0.780 33 L CB 0.079 42.135 42.059 -0.005 0.000 0.939 33 L HN 0.246 8.453 8.230 -0.039 0.000 0.451 34 E N -5.585 114.664 120.200 0.081 0.000 2.433 34 E HA 0.465 5.140 4.350 0.232 -0.187 0.278 34 E C -2.072 174.639 176.600 0.185 0.000 0.976 34 E CA -1.269 55.227 56.400 0.161 0.000 0.793 34 E CB 5.026 34.776 29.700 0.084 0.000 1.311 34 E HN -0.834 7.529 8.360 0.004 0.000 0.460 35 Y N -0.514 119.800 120.300 0.025 0.000 2.335 35 Y HA 0.357 5.069 4.550 0.050 -0.132 0.338 35 Y C -0.388 175.552 175.900 0.066 0.000 0.977 35 Y CA -0.945 57.182 58.100 0.045 0.000 1.114 35 Y CB 2.355 40.838 38.460 0.039 0.000 1.182 35 Y HN 0.864 9.240 8.280 0.367 0.124 0.463 36 I N 4.318 124.981 120.570 0.156 0.000 2.297 36 I HA 0.062 4.325 4.170 0.156 0.000 0.291 36 I C -1.218 175.008 176.117 0.181 0.000 1.033 36 I CA -0.004 61.389 61.300 0.157 0.000 1.253 36 I CB 0.606 38.692 38.000 0.143 0.000 1.396 36 I HN 1.098 9.251 8.210 0.071 0.099 0.476 37 V N 9.274 129.311 119.914 0.206 0.000 2.417 37 V HA 0.531 5.017 4.120 0.252 -0.215 0.291 37 V C -1.475 174.800 176.094 0.302 0.000 1.024 37 V CA -1.452 61.000 62.300 0.254 0.000 0.861 37 V CB 2.044 34.017 31.823 0.250 0.000 0.985 37 V HN 1.097 9.294 8.190 0.193 0.108 0.436 38 K N 6.412 127.021 120.400 0.348 0.000 2.426 38 K HA 0.801 5.500 4.320 0.332 -0.179 0.254 38 K C -1.268 175.702 176.600 0.618 0.000 0.936 38 K CA -1.704 54.827 56.287 0.407 0.000 0.801 38 K CB 2.905 35.593 32.500 0.314 0.000 1.139 38 K HN 0.667 9.009 8.250 0.331 0.106 0.424 39 Y N 1.542 122.042 120.300 0.334 0.000 2.553 39 Y HA 0.997 5.833 4.550 0.261 -0.129 0.347 39 Y C -2.553 173.249 175.900 -0.163 0.000 1.019 39 Y CA -2.682 55.516 58.100 0.164 0.000 1.032 39 Y CB 3.937 42.488 38.460 0.152 0.000 1.284 39 Y HN -0.082 8.186 8.280 -0.019 0.000 0.466 40 R N -2.523 117.717 120.500 -0.434 0.000 2.831 40 R HA 0.396 4.401 4.340 -0.558 0.000 0.266 40 R C -1.746 174.387 176.300 -0.279 0.000 1.051 40 R CA -1.781 53.941 56.100 -0.631 0.000 0.943 40 R CB 3.019 32.523 30.300 -1.328 0.000 1.228 40 R HN 0.027 8.144 8.270 -0.255 0.000 0.467 41 S N -1.272 114.279 115.700 -0.249 0.000 2.545 41 S HA 0.162 4.759 4.470 0.002 -0.126 0.275 41 S C 0.398 174.903 174.600 -0.159 0.000 1.299 41 S CA -0.445 57.686 58.200 -0.115 0.000 1.048 41 S CB 0.397 63.540 63.200 -0.095 0.000 0.938 41 S HN 0.289 8.408 8.310 -0.318 0.000 0.496 42 K N 5.616 125.940 120.400 -0.128 0.000 2.097 42 K HA -0.285 3.952 4.320 -0.139 0.000 0.206 42 K C 1.336 177.874 176.600 -0.102 0.000 1.049 42 K CA 2.873 59.081 56.287 -0.132 0.000 0.933 42 K CB 0.044 32.453 32.500 -0.152 0.000 0.717 42 K HN 0.666 8.736 8.250 -0.103 0.119 0.442 43 D N -2.955 117.391 120.400 -0.089 0.000 2.117 43 D HA -0.175 4.428 4.640 -0.061 0.000 0.197 43 D C -0.119 176.139 176.300 -0.069 0.000 0.987 43 D CA 2.415 56.374 54.000 -0.069 0.000 0.829 43 D CB 0.021 40.787 40.800 -0.057 0.000 0.961 43 D HN 0.049 8.356 8.370 -0.089 0.010 0.460 44 K N -1.758 118.588 120.400 -0.091 0.000 2.263 44 K HA 0.152 4.431 4.320 -0.068 0.000 0.272 44 K C -0.733 175.788 176.600 -0.132 0.000 1.033 44 K CA -0.891 55.339 56.287 -0.095 0.000 0.884 44 K CB 0.013 32.453 32.500 -0.099 0.000 1.107 44 K HN -0.034 8.155 8.250 -0.102 0.000 0.460 45 E N 4.506 124.656 120.200 -0.082 0.000 2.947 45 E HA 0.121 4.394 4.350 -0.127 0.000 0.229 45 E C -0.994 175.608 176.600 0.003 0.000 1.158 45 E CA -0.266 56.101 56.400 -0.055 0.000 1.441 45 E CB -0.019 29.683 29.700 0.003 0.000 1.414 45 E HN 0.430 8.758 8.360 -0.054 0.000 0.432 46 D N -3.467 116.913 120.400 -0.032 0.000 2.530 46 D HA 0.086 4.771 4.640 0.075 0.000 0.253 46 D C -0.610 175.706 176.300 0.028 0.000 1.338 46 D CA 0.037 54.051 54.000 0.024 0.000 0.806 46 D CB 0.275 41.077 40.800 0.003 0.000 1.160 46 D HN -0.049 8.204 8.370 -0.102 0.056 0.514 47 Q N -1.062 118.702 119.800 -0.061 0.000 2.416 47 Q HA 0.101 4.480 4.340 0.065 0.000 0.281 47 Q C -2.139 173.717 176.000 -0.239 0.000 1.067 47 Q CA -0.317 55.451 55.803 -0.058 0.000 0.809 47 Q CB 3.510 32.183 28.738 -0.108 0.000 1.418 47 Q HN -0.490 7.674 8.270 -0.176 0.000 0.411 48 W N 0.899 122.139 121.300 -0.100 0.000 2.802 48 W HA 0.143 4.708 4.660 -0.158 0.000 0.331 48 W C -0.890 175.517 176.519 -0.187 0.000 1.021 48 W CA -0.482 56.783 57.345 -0.132 0.000 1.259 48 W CB 1.432 30.846 29.460 -0.077 0.000 1.323 48 W HN 0.244 8.507 8.180 0.139 0.000 0.432 49 L N 2.832 123.921 121.223 -0.223 0.000 2.472 49 L HA 0.073 4.309 4.340 -0.174 0.000 0.260 49 L C -0.265 176.529 176.870 -0.126 0.000 1.209 49 L CA -0.239 54.410 54.840 -0.318 0.000 0.817 49 L CB 1.032 42.599 42.059 -0.821 0.000 1.106 49 L HN 0.133 8.103 8.230 -0.434 0.000 0.479 50 E N -1.724 118.464 120.200 -0.020 0.000 2.256 50 E HA 0.467 5.022 4.350 0.132 -0.126 0.267 50 E C -0.967 175.725 176.600 0.153 0.000 0.892 50 E CA -1.844 54.611 56.400 0.091 0.000 0.775 50 E CB 2.593 32.337 29.700 0.072 0.000 1.207 50 E HN -0.039 8.298 8.360 -0.037 0.000 0.420 51 K N 1.007 121.520 120.400 0.188 0.000 2.656 51 K HA 0.161 4.567 4.320 0.142 0.000 0.253 51 K C -1.864 174.821 176.600 0.143 0.000 1.002 51 K CA -0.502 55.892 56.287 0.178 0.000 0.880 51 K CB 2.576 35.223 32.500 0.245 0.000 1.232 51 K HN 0.737 9.099 8.250 0.187 0.000 0.456 52 K N 6.203 126.666 120.400 0.105 0.000 2.110 52 K HA 0.839 5.418 4.320 0.126 -0.184 0.263 52 K C -0.371 176.277 176.600 0.080 0.000 0.975 52 K CA -1.921 54.427 56.287 0.101 0.000 0.895 52 K CB 1.247 33.795 32.500 0.080 0.000 1.060 52 K HN 0.117 8.421 8.250 0.090 0.000 0.448 53 V N -0.247 119.728 119.914 0.103 0.000 3.130 53 V HA 0.230 4.359 4.120 0.015 0.000 0.310 53 V C -1.837 174.307 176.094 0.083 0.000 1.158 53 V CA -2.604 59.728 62.300 0.053 0.000 1.029 53 V CB 3.943 35.764 31.823 -0.003 0.000 1.057 53 V HN 0.525 8.805 8.190 0.150 0.000 0.436 54 Q N 2.057 121.872 119.800 0.026 0.000 2.288 54 Q HA 0.071 4.455 4.340 0.073 0.000 0.254 54 Q C 1.678 177.700 176.000 0.037 0.000 0.932 54 Q CA -0.331 55.498 55.803 0.043 0.000 0.902 54 Q CB 1.499 30.247 28.738 0.016 0.000 1.203 54 Q HN 0.371 8.632 8.270 -0.016 0.000 0.415 55 G N 5.750 114.627 108.800 0.128 0.000 2.564 55 G HA2 -0.266 3.891 3.960 0.330 0.000 0.216 55 G HA3 -0.266 4.022 3.960 0.229 -0.191 0.216 55 G C -0.458 174.456 174.900 0.022 0.000 1.124 55 G CA 1.927 47.138 45.100 0.184 0.000 0.764 55 G HN 0.495 8.863 8.290 0.131 0.000 0.550 56 N N -3.313 115.382 118.700 -0.008 0.000 2.220 56 N HA 0.037 4.765 4.740 -0.020 0.000 0.195 56 N C 0.278 175.765 175.510 -0.038 0.000 1.123 56 N CA 0.208 53.246 53.050 -0.020 0.000 0.874 56 N CB -0.201 38.288 38.487 0.003 0.000 0.995 56 N HN -0.309 7.972 8.380 0.007 0.103 0.498 57 K N 1.226 121.586 120.400 -0.065 0.000 2.026 57 K HA -0.240 4.110 4.320 0.051 0.000 0.208 57 K C 0.405 176.998 176.600 -0.011 0.000 1.048 57 K CA 2.332 58.602 56.287 -0.028 0.000 0.929 57 K CB 0.317 32.749 32.500 -0.112 0.000 0.713 57 K HN 0.149 8.151 8.250 -0.081 0.199 0.439 58 D N -4.443 115.841 120.400 -0.193 0.000 2.811 58 D HA -0.246 4.176 4.640 -0.363 0.000 0.231 58 D C -1.912 174.371 176.300 -0.028 0.000 1.157 58 D CA 1.900 55.786 54.000 -0.189 0.000 0.716 58 D CB -1.362 39.374 40.800 -0.107 0.000 1.077 58 D HN -0.176 7.996 8.370 -0.331 0.000 0.428 59 H N -9.004 109.969 119.070 -0.162 0.000 2.961 59 H HA 0.208 4.850 4.556 -0.095 -0.143 0.278 59 H C -3.462 171.826 175.328 -0.067 0.000 1.338 59 H CA -1.051 54.936 56.048 -0.101 0.000 1.373 59 H CB 2.089 31.799 29.762 -0.087 0.000 1.915 59 H HN -0.516 7.633 8.280 -0.183 0.021 0.500 60 I N -5.192 115.205 120.570 -0.289 0.000 2.775 60 I HA 0.431 4.278 4.170 -0.537 0.000 0.295 60 I C -1.622 174.449 176.117 -0.077 0.000 1.287 60 I CA -1.436 59.688 61.300 -0.294 0.000 1.029 60 I CB 3.789 41.709 38.000 -0.134 0.000 1.282 60 I HN -0.223 7.971 8.210 -0.027 0.000 0.426 61 I N 3.581 124.113 120.570 -0.064 0.000 2.354 61 I HA 0.296 4.495 4.170 0.047 0.000 0.286 61 I C -0.507 175.601 176.117 -0.016 0.000 1.007 61 I CA -2.093 59.216 61.300 0.016 0.000 1.167 61 I CB -0.464 37.570 38.000 0.056 0.000 1.320 61 I HN 0.097 8.230 8.210 -0.129 0.000 0.458 62 L N 7.967 129.176 121.223 -0.024 0.000 2.307 62 L HA 0.265 4.538 4.340 -0.111 0.000 0.282 62 L C -1.221 175.608 176.870 -0.067 0.000 1.051 62 L CA -0.820 53.955 54.840 -0.108 0.000 0.804 62 L CB 0.854 42.752 42.059 -0.268 0.000 1.197 62 L HN -0.216 8.028 8.230 0.024 0.000 0.431 63 E N 1.551 121.717 120.200 -0.056 0.000 2.263 63 E HA 0.181 4.521 4.350 -0.017 0.000 0.264 63 E C -0.661 175.953 176.600 0.023 0.000 0.923 63 E CA -1.368 55.025 56.400 -0.011 0.000 0.802 63 E CB 2.345 32.061 29.700 0.027 0.000 1.228 63 E HN 0.088 8.415 8.360 -0.056 0.000 0.417 64 H N -2.039 116.960 119.070 -0.118 0.000 3.012 64 H HA -0.321 4.169 4.556 -0.110 0.000 0.346 64 H C -1.946 173.252 175.328 -0.217 0.000 1.292 64 H CA 0.336 56.306 56.048 -0.130 0.000 1.211 64 H CB -0.979 28.733 29.762 -0.083 0.000 1.537 64 H HN 0.270 8.557 8.280 0.012 0.000 0.446 65 L N 0.504 121.496 121.223 -0.385 0.000 2.435 65 L HA 0.218 4.292 4.340 -0.445 0.000 0.253 65 L C -1.164 175.417 176.870 -0.481 0.000 1.087 65 L CA -1.859 52.724 54.840 -0.428 0.000 0.950 65 L CB -0.572 41.270 42.059 -0.360 0.000 1.304 65 L HN -0.105 7.909 8.230 -0.360 0.000 0.453 66 Q N 1.302 120.853 119.800 -0.415 0.000 2.380 66 Q HA -0.307 3.810 4.340 -0.372 0.000 0.338 66 Q C 0.983 176.797 176.000 -0.309 0.000 1.193 66 Q CA 1.369 56.973 55.803 -0.331 0.000 1.023 66 Q CB 0.477 29.118 28.738 -0.163 0.000 1.252 66 Q HN 0.150 8.176 8.270 -0.406 0.000 0.422 67 W N -1.552 119.717 121.300 -0.052 0.000 3.047 67 W HA -0.022 4.613 4.660 -0.042 0.000 0.250 67 W C 0.713 177.197 176.519 -0.058 0.000 1.314 67 W CA 0.750 58.069 57.345 -0.043 0.000 1.540 67 W CB 0.661 30.104 29.460 -0.027 0.000 1.127 67 W HN 0.571 8.816 8.180 0.109 0.000 0.679 68 T N -5.808 108.816 114.554 0.116 0.000 3.129 68 T HA 0.033 4.413 4.350 0.050 0.000 0.267 68 T C -1.036 173.654 174.700 -0.016 0.000 1.018 68 T CA -0.950 61.178 62.100 0.048 0.000 0.903 68 T CB -0.061 68.836 68.868 0.048 0.000 1.067 68 T HN -0.443 7.795 8.240 0.087 0.054 0.549 69 M N 1.627 121.200 119.600 -0.045 0.000 2.386 69 M HA 0.136 4.569 4.480 -0.078 0.000 0.293 69 M C -0.975 175.249 176.300 -0.126 0.000 1.120 69 M CA 0.157 55.417 55.300 -0.067 0.000 0.909 69 M CB 4.078 36.658 32.600 -0.032 0.000 1.661 69 M HN -0.949 7.254 8.290 -0.043 0.061 0.452 70 G N 0.292 108.958 108.800 -0.224 0.000 2.462 70 G HA2 0.617 4.047 3.960 -0.883 0.000 0.319 70 G HA3 0.617 4.273 3.960 -0.507 0.000 0.319 70 G C -2.252 172.424 174.900 -0.374 0.000 1.171 70 G CA -1.190 43.596 45.100 -0.523 0.000 0.920 70 G HN 0.251 8.437 8.290 -0.173 0.000 0.499 71 Y N -4.310 115.743 120.300 -0.412 0.000 2.482 71 Y HA 0.729 5.290 4.550 -0.245 -0.158 0.334 71 Y C -1.580 174.167 175.900 -0.256 0.000 1.091 71 Y CA -2.109 55.822 58.100 -0.282 0.000 1.027 71 Y CB 2.380 40.741 38.460 -0.165 0.000 1.306 71 Y HN -0.410 6.837 8.280 -1.722 0.000 0.446 72 E N 0.579 120.756 120.200 -0.037 0.000 2.313 72 E HA 0.155 4.486 4.350 -0.032 0.000 0.272 72 E C -1.091 175.682 176.600 0.288 0.000 1.038 72 E CA -0.718 55.714 56.400 0.053 0.000 0.863 72 E CB 1.949 31.701 29.700 0.087 0.000 1.060 72 E HN -0.056 8.256 8.360 -0.080 0.000 0.402 73 V N 1.185 121.325 119.914 0.376 0.000 2.588 73 V HA 0.203 4.771 4.120 0.559 -0.113 0.304 73 V C -2.142 174.222 176.094 0.451 0.000 1.042 73 V CA -0.844 61.753 62.300 0.494 0.000 0.877 73 V CB 2.965 35.117 31.823 0.548 0.000 0.996 73 V HN 1.020 9.278 8.190 0.293 0.108 0.425 74 Q N 6.766 126.832 119.800 0.443 0.000 2.339 74 Q HA 0.663 5.341 4.340 0.274 -0.174 0.268 74 Q C -1.467 174.683 176.000 0.250 0.000 1.027 74 Q CA -1.722 54.264 55.803 0.304 0.000 0.759 74 Q CB 3.166 32.033 28.738 0.216 0.000 1.244 74 Q HN 0.832 9.300 8.270 0.507 0.107 0.464 75 I N 9.336 130.039 120.570 0.222 0.000 2.385 75 I HA 0.279 4.698 4.170 0.229 -0.112 0.294 75 I C -1.004 175.195 176.117 0.137 0.000 0.988 75 I CA -1.164 60.262 61.300 0.209 0.000 1.265 75 I CB 2.108 40.251 38.000 0.237 0.000 1.388 75 I HN 1.205 9.435 8.210 0.223 0.114 0.480 76 T N 10.077 124.693 114.554 0.103 0.000 2.949 76 T HA 0.296 4.658 4.350 0.021 0.000 0.300 76 T C -2.068 172.560 174.700 -0.121 0.000 0.988 76 T CA -0.880 61.239 62.100 0.033 0.000 0.993 76 T CB 1.449 70.367 68.868 0.083 0.000 0.984 76 T HN 0.477 8.802 8.240 0.141 0.000 0.442 77 A N 6.924 129.558 122.820 -0.309 0.000 2.320 77 A HA 0.343 3.944 4.320 -1.199 0.000 0.287 77 A C -2.398 174.967 177.584 -0.365 0.000 1.181 77 A CA -1.497 50.108 52.037 -0.722 0.000 0.831 77 A CB 1.345 19.865 19.000 -0.799 0.000 1.102 77 A HN 0.178 8.217 8.150 -0.185 0.000 0.513 78 A N 4.749 127.360 122.820 -0.349 0.000 2.253 78 A HA 0.539 4.695 4.320 -0.374 -0.061 0.316 78 A C -1.794 175.643 177.584 -0.245 0.000 1.327 78 A CA -1.727 50.120 52.037 -0.317 0.000 0.917 78 A CB 1.455 20.266 19.000 -0.316 0.000 1.162 78 A HN 0.416 8.326 8.150 -0.400 0.000 0.535 79 N N 4.737 123.304 118.700 -0.222 0.000 2.938 79 N HA 0.339 5.116 4.740 -0.113 -0.104 0.335 79 N C 0.895 176.319 175.510 -0.144 0.000 1.358 79 N CA -2.101 50.865 53.050 -0.141 0.000 0.812 79 N CB 1.218 39.647 38.487 -0.097 0.000 1.233 79 N HN -0.130 8.102 8.380 -0.246 0.000 0.593 80 R N -1.788 118.656 120.500 -0.093 0.000 2.139 80 R HA -0.256 4.034 4.340 -0.083 0.000 0.243 80 R C 1.604 177.849 176.300 -0.092 0.000 1.145 80 R CA 2.675 58.727 56.100 -0.081 0.000 0.976 80 R CB -0.384 29.886 30.300 -0.049 0.000 0.866 80 R HN 0.342 8.569 8.270 -0.072 0.000 0.449 81 L N -3.862 117.305 121.223 -0.092 0.000 2.056 81 L HA -0.158 4.154 4.340 -0.048 0.000 0.207 81 L C 1.253 178.046 176.870 -0.128 0.000 1.078 81 L CA 2.091 56.886 54.840 -0.075 0.000 0.749 81 L CB -0.258 41.773 42.059 -0.046 0.000 0.901 81 L HN -0.156 8.083 8.230 -0.088 -0.061 0.433 82 G N -3.880 104.752 108.800 -0.281 0.000 2.909 82 G HA2 -0.237 3.348 3.960 -0.679 0.000 0.198 82 G HA3 -0.237 3.388 3.960 -0.559 0.000 0.198 82 G C -1.711 172.428 174.900 -1.269 0.000 1.124 82 G CA 0.002 44.684 45.100 -0.697 0.000 0.796 82 G HN -0.606 7.627 8.290 -0.251 -0.093 0.489 83 Y N -0.618 119.647 120.300 -0.059 0.000 2.482 83 Y HA 0.758 5.444 4.550 -0.099 -0.196 0.334 83 Y C -1.919 173.940 175.900 -0.069 0.000 1.091 83 Y CA -1.063 56.992 58.100 -0.075 0.000 1.027 83 Y CB 3.506 41.928 38.460 -0.063 0.000 1.306 83 Y HN -0.546 7.690 8.280 -0.073 0.000 0.446 84 S N 0.168 115.892 115.700 0.040 0.000 2.636 84 S HA 0.260 4.751 4.470 0.034 0.000 0.268 84 S C -1.662 172.931 174.600 -0.011 0.000 1.159 84 S CA -2.116 56.089 58.200 0.009 0.000 0.815 84 S CB 2.435 65.624 63.200 -0.019 0.000 1.130 84 S HN 0.609 8.922 8.310 0.005 0.000 0.471 85 E N -2.844 117.358 120.200 0.005 0.000 2.103 85 E HA -0.319 4.046 4.350 0.026 0.000 0.186 85 E C -2.558 174.057 176.600 0.026 0.000 1.392 85 E CA 0.555 56.966 56.400 0.017 0.000 0.691 85 E CB -1.886 27.826 29.700 0.020 0.000 1.068 85 E HN 0.444 8.810 8.360 0.010 0.000 0.328 86 P HA 0.199 4.787 4.420 0.046 -0.141 0.274 86 P C -0.505 176.840 177.300 0.075 0.000 1.231 86 P CA -0.605 62.523 63.100 0.047 0.000 0.790 86 P CB 0.962 32.681 31.700 0.032 0.000 0.951 87 T N 3.138 117.757 114.554 0.108 0.000 2.864 87 T HA 0.269 4.690 4.350 0.118 0.000 0.299 87 T C -1.040 173.767 174.700 0.178 0.000 1.011 87 T CA -1.014 61.168 62.100 0.136 0.000 0.975 87 T CB 1.247 70.202 68.868 0.145 0.000 0.962 87 T HN 0.820 9.001 8.240 0.116 0.128 0.448 88 V N 4.458 124.473 119.914 0.169 0.000 2.304 88 V HA 0.360 4.721 4.120 0.220 -0.109 0.262 88 V C -1.584 174.669 176.094 0.265 0.000 1.061 88 V CA -1.645 60.774 62.300 0.197 0.000 0.872 88 V CB -1.355 30.549 31.823 0.134 0.000 1.077 88 V HN 0.447 8.721 8.190 0.140 0.000 0.480 89 Y N 8.505 128.905 120.300 0.167 0.000 2.342 89 Y HA 0.149 4.776 4.550 0.129 0.000 0.334 89 Y C -2.157 173.881 175.900 0.230 0.000 1.067 89 Y CA -1.203 57.000 58.100 0.171 0.000 1.128 89 Y CB 3.144 41.700 38.460 0.160 0.000 1.200 89 Y HN 0.648 9.170 8.280 0.403 0.000 0.464 90 E N 4.651 124.575 120.200 -0.461 0.000 2.292 90 E HA 0.155 4.358 4.350 -0.245 0.000 0.272 90 E C -1.704 174.635 176.600 -0.435 0.000 0.881 90 E CA -1.740 54.452 56.400 -0.347 0.000 0.754 90 E CB 2.725 32.343 29.700 -0.136 0.000 1.201 90 E HN 0.019 8.082 8.360 -0.495 0.000 0.425 91 F N 0.333 119.885 119.950 -0.662 0.000 2.656 91 F HA 0.151 4.441 4.527 -0.396 0.000 0.326 91 F C -2.154 173.302 175.800 -0.573 0.000 1.109 91 F CA -1.286 56.388 58.000 -0.543 0.000 1.086 91 F CB 1.281 39.966 39.000 -0.524 0.000 1.324 91 F HN -0.125 7.839 8.300 -0.560 0.000 0.511 92 S N 3.151 118.500 115.700 -0.586 0.000 2.632 92 S HA 0.091 4.021 4.470 -0.900 0.000 0.267 92 S C -0.820 173.431 174.600 -0.581 0.000 1.276 92 S CA -0.498 57.313 58.200 -0.648 0.000 0.998 92 S CB 1.100 64.099 63.200 -0.335 0.000 0.953 92 S HN 0.216 8.342 8.310 -0.307 0.000 0.547 93 M N 0.935 120.230 119.600 -0.508 0.000 2.274 93 M HA 0.306 4.571 4.480 -0.360 0.000 0.344 93 M C -1.607 174.665 176.300 -0.048 0.000 1.161 93 M CA -3.143 51.977 55.300 -0.299 0.000 1.126 93 M CB -1.240 31.208 32.600 -0.254 0.000 1.522 93 M HN 0.151 8.145 8.290 -0.494 0.000 0.461 94 P HA 0.314 4.787 4.420 0.088 0.000 0.276 94 P C -2.516 174.939 177.300 0.259 0.000 1.252 94 P CA -2.054 61.148 63.100 0.169 0.000 0.802 94 P CB -0.490 31.337 31.700 0.212 0.000 1.035 95 P HA -0.055 4.561 4.420 0.133 -0.116 0.272 95 P C -0.779 176.467 177.300 -0.091 0.000 1.223 95 P CA -0.783 62.361 63.100 0.072 0.000 0.784 95 P CB 1.051 32.754 31.700 0.005 0.000 0.923 96 K N 1.024 121.271 120.400 -0.256 0.000 2.548 96 K HA -0.186 3.079 4.320 -1.759 0.000 0.277 96 K C -1.276 174.945 176.600 -0.632 0.000 1.001 96 K CA -0.303 55.505 56.287 -0.799 0.000 1.102 96 K CB -0.280 31.929 32.500 -0.485 0.000 0.848 96 K HN 0.090 8.289 8.250 -0.085 0.000 0.487 97 P HA 0.099 4.342 4.420 -0.295 0.000 0.271 97 P C -1.348 175.790 177.300 -0.270 0.000 1.216 97 P CA -0.132 62.713 63.100 -0.426 0.000 0.776 97 P CB 1.203 32.660 31.700 -0.405 0.000 0.881 98 N N 0.796 119.398 118.700 -0.162 0.000 2.282 98 N HA -0.003 4.665 4.740 -0.120 0.000 0.185 98 N C -0.117 175.346 175.510 -0.078 0.000 1.099 98 N CA 1.561 54.545 53.050 -0.110 0.000 0.878 98 N CB 0.040 38.478 38.487 -0.081 0.000 0.993 98 N HN 0.529 8.826 8.380 -0.137 0.000 0.481 99 I N -5.443 115.084 120.570 -0.071 0.000 4.057 99 I HA 0.119 4.268 4.170 -0.035 0.000 0.334 99 I C -0.219 175.876 176.117 -0.037 0.000 1.308 99 I CA -0.228 61.047 61.300 -0.041 0.000 1.125 99 I CB 0.132 38.117 38.000 -0.024 0.000 1.034 99 I HN -0.703 7.408 8.210 -0.088 0.046 0.401 100 I N -5.882 114.650 120.570 -0.063 0.000 3.536 100 I HA -0.380 3.748 4.170 -0.069 0.000 0.303 100 I C -0.904 175.215 176.117 0.003 0.000 0.880 100 I CA 1.439 62.713 61.300 -0.043 0.000 1.742 100 I CB -1.897 36.082 38.000 -0.035 0.000 1.329 100 I HN -0.415 7.682 8.210 -0.100 0.054 0.479 101 K N 0.295 120.699 120.400 0.007 0.000 2.057 101 K HA -0.071 4.264 4.320 0.025 0.000 0.209 101 K C -0.360 176.271 176.600 0.051 0.000 1.028 101 K CA 1.228 57.530 56.287 0.025 0.000 0.950 101 K CB 0.432 32.943 32.500 0.017 0.000 0.784 101 K HN -0.313 7.829 8.250 -0.007 0.105 0.448 102 D N 0.000 120.435 120.400 0.059 0.000 6.856 102 D HA 0.000 4.691 4.640 0.085 0.000 0.175 102 D CA 0.000 54.057 54.000 0.095 0.000 0.868 102 D CB 0.000 40.854 40.800 0.089 0.000 0.688 102 D HN 0.000 8.396 8.370 0.043 0.000 0.683