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 2kxy_1_A DATA FIRST_RESID 1 DATA SEQUENCE KISLRKLSKS VPVKLELTGD KASNVSSISY SFDRGHVTIV GSQEAMDKID DATA SEQUENCE SITVPVDISQ VTEDTSKTLE LKAEGVTVQP STVKVNLKVT QKLEHHHHHH 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 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1 K C 0.000 176.600 176.600 -0.000 0.000 0.988 1 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 1 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 2 I N 2.069 122.639 120.570 -0.000 0.000 8.182 2 I HA -0.195 3.975 4.170 -0.000 0.000 0.126 2 I C -0.058 176.059 176.117 -0.000 0.000 1.835 2 I CA -0.480 60.820 61.300 -0.000 0.000 2.072 2 I CB -0.492 37.508 38.000 -0.000 0.000 3.753 2 I HN -0.183 8.027 8.210 -0.000 0.000 0.180 3 S N 2.875 118.575 115.700 -0.000 0.000 2.368 3 S HA -0.203 4.267 4.470 -0.000 0.000 0.225 3 S C 0.113 174.713 174.600 -0.000 0.000 1.030 3 S CA 1.833 60.033 58.200 -0.000 0.000 0.999 3 S CB 0.397 63.597 63.200 -0.000 0.000 0.844 3 S HN 0.137 8.447 8.310 -0.000 0.000 0.459 4 L N 0.389 121.612 121.223 0.000 0.000 2.461 4 L HA -0.047 4.294 4.340 0.000 0.000 0.272 4 L C -0.004 176.866 176.870 -0.000 0.000 1.197 4 L CA 0.984 55.824 54.840 0.000 0.000 0.836 4 L CB 0.257 42.316 42.059 0.000 0.000 1.105 4 L HN -0.610 7.620 8.230 0.000 0.000 0.477 5 R N 0.058 120.558 120.500 -0.000 0.000 2.727 5 R HA 0.094 4.433 4.340 -0.000 0.000 0.410 5 R C -1.464 174.836 176.300 -0.000 0.000 1.101 5 R CA -0.447 55.653 56.100 -0.000 0.000 1.045 5 R CB 0.415 30.715 30.300 -0.000 0.000 1.380 5 R HN 0.252 8.522 8.270 0.000 0.000 0.587 6 K N 1.127 121.527 120.400 0.000 0.000 2.443 6 K HA 0.325 4.646 4.320 0.000 0.000 0.252 6 K C -1.627 174.973 176.600 0.001 0.000 0.933 6 K CA -0.629 55.658 56.287 0.000 0.000 0.792 6 K CB 1.439 33.940 32.500 0.001 0.000 1.185 6 K HN -0.350 7.900 8.250 0.000 0.000 0.425 7 L N 2.406 123.630 121.223 0.001 0.000 2.653 7 L HA 0.266 4.607 4.340 0.002 0.000 0.257 7 L C -2.419 174.452 176.870 0.002 0.000 0.969 7 L CA 0.157 54.998 54.840 0.001 0.000 0.869 7 L CB 3.084 45.143 42.059 0.001 0.000 1.439 7 L HN -0.078 8.152 8.230 0.001 0.000 0.414 8 S N 1.069 116.771 115.700 0.003 0.000 2.541 8 S HA 0.823 5.490 4.470 0.003 -0.195 0.271 8 S C -1.334 173.269 174.600 0.005 0.000 1.133 8 S CA -1.152 57.050 58.200 0.004 0.000 0.876 8 S CB 2.979 66.181 63.200 0.005 0.000 1.105 8 S HN -0.012 8.300 8.310 0.003 0.000 0.470 9 K N -0.317 120.087 120.400 0.006 0.000 2.495 9 K HA 0.356 4.683 4.320 0.012 0.000 0.268 9 K C -2.035 174.574 176.600 0.014 0.000 1.008 9 K CA -1.413 54.879 56.287 0.009 0.000 0.882 9 K CB 4.134 36.637 32.500 0.005 0.000 1.443 9 K HN 0.162 8.415 8.250 0.005 0.000 0.447 10 S N 0.156 115.871 115.700 0.024 0.000 2.472 10 S HA 0.710 5.413 4.470 0.035 -0.211 0.303 10 S C -0.021 174.593 174.600 0.025 0.000 1.099 10 S CA -1.474 56.751 58.200 0.041 0.000 1.077 10 S CB 1.025 64.275 63.200 0.083 0.000 1.031 10 S HN 0.102 8.426 8.310 0.023 0.000 0.487 11 V N 2.343 122.251 119.914 -0.010 0.000 2.357 11 V HA 0.536 4.631 4.120 -0.042 0.000 0.281 11 V C -2.154 173.843 176.094 -0.162 0.000 1.015 11 V CA -3.701 58.563 62.300 -0.059 0.000 0.827 11 V CB 0.078 31.868 31.823 -0.055 0.000 1.018 11 V HN -0.109 8.074 8.190 -0.010 0.000 0.432 12 P HA 0.071 4.031 4.420 -1.036 -0.162 0.266 12 P C -0.247 176.824 177.300 -0.381 0.000 1.195 12 P CA -0.455 62.302 63.100 -0.572 0.000 0.768 12 P CB 0.460 31.898 31.700 -0.437 0.000 0.838 13 V N -3.141 116.503 119.914 -0.450 0.000 2.546 13 V HA 0.421 4.576 4.120 -0.212 -0.163 0.284 13 V C -0.376 175.572 176.094 -0.244 0.000 1.050 13 V CA -1.737 60.389 62.300 -0.290 0.000 0.981 13 V CB 1.121 32.782 31.823 -0.271 0.000 0.990 13 V HN -0.271 7.528 8.190 -0.650 0.000 0.474 14 K N 6.160 126.466 120.400 -0.156 0.000 2.394 14 K HA 0.298 4.570 4.320 -0.081 0.000 0.260 14 K C -1.509 175.019 176.600 -0.120 0.000 0.967 14 K CA -1.504 54.720 56.287 -0.105 0.000 0.855 14 K CB 2.006 34.463 32.500 -0.072 0.000 1.101 14 K HN 0.618 8.783 8.250 -0.142 0.000 0.433 15 L N 5.203 126.329 121.223 -0.163 0.000 2.326 15 L HA 0.296 4.712 4.340 -0.214 -0.204 0.278 15 L C -0.368 176.360 176.870 -0.236 0.000 1.092 15 L CA -0.603 54.068 54.840 -0.281 0.000 0.810 15 L CB 1.035 42.731 42.059 -0.606 0.000 1.153 15 L HN 0.534 8.694 8.230 -0.117 0.000 0.439 16 E N 3.353 123.449 120.200 -0.174 0.000 2.185 16 E HA 0.314 4.615 4.350 -0.081 0.000 0.261 16 E C -1.158 175.383 176.600 -0.098 0.000 0.879 16 E CA -1.791 54.546 56.400 -0.104 0.000 0.756 16 E CB 1.705 31.367 29.700 -0.063 0.000 1.152 16 E HN -0.138 8.122 8.360 -0.165 0.000 0.416 17 L N 7.388 128.568 121.223 -0.071 0.000 2.462 17 L HA -0.060 4.243 4.340 -0.062 0.000 0.272 17 L C 0.382 177.238 176.870 -0.024 0.000 1.166 17 L CA 0.697 55.513 54.840 -0.041 0.000 0.880 17 L CB -0.286 41.778 42.059 0.008 0.000 1.142 17 L HN 0.533 8.733 8.230 -0.051 0.000 0.473 18 T N 5.550 120.090 114.554 -0.024 0.000 2.848 18 T HA 0.237 4.581 4.350 -0.011 0.000 0.285 18 T C -1.046 173.649 174.700 -0.008 0.000 0.995 18 T CA -0.324 61.766 62.100 -0.016 0.000 0.970 18 T CB 2.163 71.018 68.868 -0.022 0.000 0.976 18 T HN -0.097 8.125 8.240 -0.030 0.000 0.441 19 G N 3.661 112.460 108.800 -0.003 0.000 2.497 19 G HA2 -0.240 3.720 3.960 0.000 0.000 0.686 19 G HA3 -0.240 3.720 3.960 0.001 0.000 0.686 19 G C -1.962 172.942 174.900 0.006 0.000 1.288 19 G CA -0.667 44.433 45.100 0.001 0.000 0.899 19 G HN 0.096 8.384 8.290 -0.003 0.000 0.608 20 D N 1.209 121.613 120.400 0.007 0.000 2.304 20 D HA 0.093 4.740 4.640 0.011 0.000 0.250 20 D C 0.145 176.452 176.300 0.013 0.000 1.107 20 D CA -0.022 53.984 54.000 0.010 0.000 0.885 20 D CB 1.265 42.071 40.800 0.009 0.000 1.192 20 D HN -0.004 8.369 8.370 0.005 0.000 0.436 21 K N 2.082 122.492 120.400 0.016 0.000 2.401 21 K HA -0.116 4.216 4.320 0.020 0.000 0.278 21 K C -0.001 176.609 176.600 0.017 0.000 1.018 21 K CA 0.197 56.495 56.287 0.019 0.000 0.981 21 K CB 0.424 32.938 32.500 0.023 0.000 0.933 21 K HN 0.211 8.471 8.250 0.016 0.000 0.477 22 A N 3.572 126.402 122.820 0.017 0.000 2.498 22 A HA -0.044 4.284 4.320 0.013 0.000 0.239 22 A C 1.387 178.981 177.584 0.016 0.000 1.068 22 A CA 0.143 52.189 52.037 0.015 0.000 0.766 22 A CB 0.601 19.610 19.000 0.015 0.000 1.003 22 A HN 0.317 8.479 8.150 0.019 0.000 0.497 23 S N 1.647 117.356 115.700 0.015 0.000 2.447 23 S HA -0.277 4.204 4.470 0.018 0.000 0.233 23 S C 0.142 174.752 174.600 0.017 0.000 1.006 23 S CA 1.983 60.193 58.200 0.016 0.000 0.957 23 S CB 0.353 63.561 63.200 0.014 0.000 0.773 23 S HN 0.369 8.687 8.310 0.013 0.000 0.507 24 N N -2.781 115.928 118.700 0.015 0.000 2.336 24 N HA 0.013 4.762 4.740 0.015 0.000 0.189 24 N C -1.241 174.278 175.510 0.015 0.000 1.113 24 N CA 0.064 53.123 53.050 0.014 0.000 0.858 24 N CB -0.078 38.416 38.487 0.012 0.000 0.970 24 N HN -0.127 8.228 8.380 0.014 0.033 0.471 25 V N 0.354 120.278 119.914 0.017 0.000 2.448 25 V HA 0.446 4.748 4.120 0.016 -0.173 0.295 25 V C -0.227 175.880 176.094 0.021 0.000 1.025 25 V CA -1.488 60.822 62.300 0.018 0.000 0.859 25 V CB 1.535 33.370 31.823 0.019 0.000 0.988 25 V HN -0.633 7.371 8.190 0.018 0.197 0.431 26 S N 7.051 122.763 115.700 0.020 0.000 2.377 26 S HA -0.162 4.326 4.470 0.029 0.000 0.223 26 S C 0.095 174.710 174.600 0.024 0.000 1.030 26 S CA 2.160 60.374 58.200 0.024 0.000 0.970 26 S CB 0.556 63.768 63.200 0.020 0.000 0.830 26 S HN 0.358 8.678 8.310 0.016 0.000 0.473 27 S N -3.597 112.116 115.700 0.021 0.000 2.587 27 S HA 0.106 4.594 4.470 0.030 0.000 0.269 27 S C -2.610 172.007 174.600 0.027 0.000 1.154 27 S CA -0.277 57.937 58.200 0.024 0.000 0.824 27 S CB 1.122 64.333 63.200 0.018 0.000 1.118 27 S HN -0.733 7.587 8.310 0.017 0.000 0.462 28 I N 1.052 121.647 120.570 0.042 0.000 2.730 28 I HA 0.658 4.996 4.170 0.043 -0.143 0.298 28 I C -1.243 174.919 176.117 0.075 0.000 1.089 28 I CA -1.298 60.038 61.300 0.058 0.000 1.041 28 I CB 3.918 41.963 38.000 0.075 0.000 1.235 28 I HN 0.037 8.275 8.210 0.048 0.000 0.423 29 S N 3.112 118.850 115.700 0.063 0.000 2.632 29 S HA 0.335 4.789 4.470 -0.027 0.000 0.289 29 S C -2.536 172.115 174.600 0.085 0.000 1.115 29 S CA -1.679 56.521 58.200 -0.000 0.000 0.889 29 S CB 2.331 65.478 63.200 -0.089 0.000 1.116 29 S HN 0.070 8.415 8.310 0.057 0.000 0.486 30 Y N -1.436 118.872 120.300 0.014 0.000 2.571 30 Y HA 1.011 5.782 4.550 0.017 -0.211 0.341 30 Y C -1.408 174.499 175.900 0.011 0.000 1.076 30 Y CA -1.990 56.126 58.100 0.026 0.000 1.029 30 Y CB 3.022 41.516 38.460 0.056 0.000 1.308 30 Y HN 0.063 7.941 8.280 -0.670 0.000 0.461 31 S N -1.186 114.595 115.700 0.134 0.000 2.685 31 S HA 0.442 4.776 4.470 -0.227 0.000 0.282 31 S C -2.330 172.324 174.600 0.091 0.000 1.159 31 S CA -0.833 57.322 58.200 -0.075 0.000 0.833 31 S CB 3.267 66.347 63.200 -0.200 0.000 1.151 31 S HN 0.174 8.609 8.310 0.207 0.000 0.485 32 F N -3.738 116.269 119.950 0.095 0.000 2.619 32 F HA 0.668 5.390 4.527 0.077 -0.149 0.308 32 F C -0.374 175.467 175.800 0.069 0.000 1.097 32 F CA -1.149 56.903 58.000 0.087 0.000 0.953 32 F CB 2.019 41.082 39.000 0.104 0.000 1.287 32 F HN -0.151 7.545 8.300 -1.007 0.000 0.446 33 D N 1.700 122.257 120.400 0.261 0.000 2.183 33 D HA -0.055 4.632 4.640 0.078 0.000 0.203 33 D C 0.471 176.933 176.300 0.270 0.000 0.969 33 D CA 2.377 56.479 54.000 0.171 0.000 0.842 33 D CB 0.551 41.421 40.800 0.116 0.000 0.957 33 D HN 0.794 9.321 8.370 0.262 0.000 0.484 34 R N -2.662 118.076 120.500 0.397 0.000 2.622 34 R HA 0.192 4.712 4.340 0.301 0.000 0.180 34 R C 0.365 176.914 176.300 0.414 0.000 0.813 34 R CA 0.333 56.640 56.100 0.345 0.000 1.049 34 R CB 1.310 31.722 30.300 0.187 0.000 1.438 34 R HN -0.241 8.274 8.270 0.408 0.000 0.636 35 G N -0.272 108.607 108.800 0.132 0.000 2.187 35 G HA2 -0.370 3.358 3.960 -0.386 0.000 0.261 35 G HA3 -0.370 2.770 3.960 -1.366 0.000 0.261 35 G C -1.649 172.986 174.900 -0.442 0.000 1.000 35 G CA 1.047 45.870 45.100 -0.462 0.000 0.718 35 G HN 0.284 8.692 8.290 0.197 0.000 0.519 36 H N -2.998 115.989 119.070 -0.138 0.000 2.865 36 H HA 0.358 4.847 4.556 -0.111 0.000 0.362 36 H C -1.146 174.154 175.328 -0.047 0.000 1.114 36 H CA -1.205 54.789 56.048 -0.090 0.000 1.208 36 H CB 2.820 32.549 29.762 -0.055 0.000 1.727 36 H HN -0.615 7.700 8.280 0.142 0.051 0.534 37 V N 2.301 122.235 119.914 0.034 0.000 3.102 37 V HA 0.359 4.501 4.120 0.036 0.000 0.312 37 V C -2.216 173.890 176.094 0.022 0.000 1.135 37 V CA -2.359 59.953 62.300 0.021 0.000 1.022 37 V CB 3.563 35.380 31.823 -0.011 0.000 1.056 37 V HN 0.435 8.618 8.190 -0.010 0.000 0.436 38 T N 6.221 120.785 114.554 0.017 0.000 2.795 38 T HA 0.621 5.168 4.350 0.017 -0.187 0.282 38 T C -0.482 174.220 174.700 0.004 0.000 0.980 38 T CA -0.079 62.029 62.100 0.013 0.000 1.012 38 T CB 0.758 69.634 68.868 0.014 0.000 0.936 38 T HN -0.117 8.133 8.240 0.016 0.000 0.457 39 I N 1.140 121.710 120.570 0.001 0.000 2.646 39 I HA 0.945 5.303 4.170 -0.004 -0.191 0.299 39 I C -2.262 173.854 176.117 -0.002 0.000 1.036 39 I CA -2.599 58.699 61.300 -0.003 0.000 1.074 39 I CB 3.367 41.362 38.000 -0.009 0.000 1.258 39 I HN 0.412 8.624 8.210 0.004 0.000 0.430 40 V N 1.657 121.570 119.914 -0.002 0.000 2.638 40 V HA 0.665 4.931 4.120 -0.001 -0.147 0.306 40 V C -0.720 175.372 176.094 -0.003 0.000 1.052 40 V CA -1.772 60.527 62.300 -0.002 0.000 0.885 40 V CB 3.118 34.941 31.823 -0.001 0.000 0.999 40 V HN -0.068 8.119 8.190 -0.004 0.000 0.424 41 G N 4.155 112.953 108.800 -0.003 0.000 2.336 41 G HA2 0.157 4.115 3.960 -0.003 0.000 0.286 41 G HA3 0.157 4.114 3.960 -0.004 0.000 0.286 41 G C -1.782 173.116 174.900 -0.003 0.000 1.269 41 G CA 0.359 45.457 45.100 -0.003 0.000 0.873 41 G HN -0.260 8.029 8.290 -0.002 0.000 0.494 42 S N -0.130 115.568 115.700 -0.003 0.000 2.585 42 S HA 0.044 4.513 4.470 -0.002 0.000 0.273 42 S C 0.863 175.461 174.600 -0.003 0.000 1.339 42 S CA -0.288 57.910 58.200 -0.003 0.000 1.028 42 S CB 0.910 64.108 63.200 -0.003 0.000 0.906 42 S HN 0.246 8.553 8.310 -0.004 0.000 0.528 43 Q N 3.906 123.705 119.800 -0.002 0.000 2.170 43 Q HA -0.314 4.025 4.340 -0.002 0.000 0.203 43 Q C 1.786 177.784 176.000 -0.003 0.000 0.976 43 Q CA 3.338 59.139 55.803 -0.002 0.000 0.858 43 Q CB -0.234 28.504 28.738 -0.001 0.000 0.907 43 Q HN 0.615 8.884 8.270 -0.002 0.000 0.433 44 E N -2.033 118.166 120.200 -0.003 0.000 2.077 44 E HA -0.365 3.983 4.350 -0.003 0.000 0.193 44 E C 1.828 178.425 176.600 -0.005 0.000 0.989 44 E CA 3.269 59.667 56.400 -0.004 0.000 0.800 44 E CB -0.678 29.020 29.700 -0.004 0.000 0.746 44 E HN 0.335 8.679 8.360 -0.003 0.015 0.452 45 A N -2.100 120.717 122.820 -0.005 0.000 1.902 45 A HA -0.311 4.005 4.320 -0.007 0.000 0.217 45 A C 2.049 179.628 177.584 -0.008 0.000 1.181 45 A CA 2.658 54.690 52.037 -0.007 0.000 0.623 45 A CB -0.741 18.255 19.000 -0.007 0.000 0.818 45 A HN 0.090 8.237 8.150 -0.005 0.000 0.443 46 M N -2.917 116.679 119.600 -0.007 0.000 2.132 46 M HA -0.414 4.061 4.480 -0.009 0.000 0.263 46 M C 1.301 177.597 176.300 -0.007 0.000 1.065 46 M CA 3.962 59.258 55.300 -0.007 0.000 1.122 46 M CB 0.040 32.638 32.600 -0.005 0.000 1.365 46 M HN -0.693 7.517 8.290 -0.006 0.077 0.411 47 D N -3.109 117.288 120.400 -0.006 0.000 2.264 47 D HA -0.158 4.480 4.640 -0.005 0.000 0.208 47 D C 1.323 177.619 176.300 -0.007 0.000 0.966 47 D CA 2.302 56.299 54.000 -0.005 0.000 0.864 47 D CB -0.013 40.785 40.800 -0.004 0.000 0.933 47 D HN -0.366 8.001 8.370 -0.005 0.000 0.499 48 K N -1.782 118.613 120.400 -0.008 0.000 2.186 48 K HA -0.119 4.196 4.320 -0.008 0.000 0.202 48 K C 0.283 176.876 176.600 -0.012 0.000 1.052 48 K CA 1.690 57.971 56.287 -0.009 0.000 0.965 48 K CB 0.732 33.227 32.500 -0.009 0.000 0.746 48 K HN -0.800 7.290 8.250 -0.008 0.156 0.457 49 I N 0.267 120.829 120.570 -0.014 0.000 2.312 49 I HA -0.147 4.011 4.170 -0.020 0.000 0.291 49 I C -1.124 174.981 176.117 -0.020 0.000 1.031 49 I CA 0.578 61.866 61.300 -0.019 0.000 1.293 49 I CB -0.022 37.965 38.000 -0.021 0.000 1.403 49 I HN -0.649 7.459 8.210 -0.012 0.094 0.484 50 D N 4.733 125.119 120.400 -0.022 0.000 2.355 50 D HA 0.133 4.763 4.640 -0.017 0.000 0.206 50 D C -0.419 175.861 176.300 -0.033 0.000 1.010 50 D CA 0.491 54.478 54.000 -0.022 0.000 0.875 50 D CB 1.477 42.267 40.800 -0.017 0.000 0.966 50 D HN 0.472 8.829 8.370 -0.023 0.000 0.512 51 S N -4.870 110.804 115.700 -0.043 0.000 2.611 51 S HA 0.059 4.483 4.470 -0.077 0.000 0.270 51 S C -1.972 172.589 174.600 -0.066 0.000 1.131 51 S CA -0.829 57.333 58.200 -0.064 0.000 0.826 51 S CB 2.509 65.669 63.200 -0.066 0.000 1.095 51 S HN -0.631 7.657 8.310 -0.037 0.000 0.461 52 I N 2.115 122.633 120.570 -0.087 0.000 2.339 52 I HA 0.296 4.429 4.170 -0.062 0.000 0.290 52 I C -0.836 175.229 176.117 -0.086 0.000 0.994 52 I CA -2.164 59.088 61.300 -0.079 0.000 1.191 52 I CB 0.242 38.190 38.000 -0.086 0.000 1.343 52 I HN 0.047 8.190 8.210 -0.112 0.000 0.458 53 T N 9.029 123.542 114.554 -0.069 0.000 2.780 53 T HA 0.232 4.726 4.350 -0.079 -0.192 0.294 53 T C -0.277 174.379 174.700 -0.073 0.000 0.949 53 T CA 0.344 62.402 62.100 -0.070 0.000 1.074 53 T CB 0.514 69.350 68.868 -0.054 0.000 0.910 53 T HN 0.402 8.607 8.240 -0.058 0.000 0.501 54 V N 6.954 126.814 119.914 -0.090 0.000 2.289 54 V HA 0.353 4.431 4.120 -0.070 0.000 0.272 54 V C -1.974 174.062 176.094 -0.096 0.000 1.026 54 V CA -3.022 59.226 62.300 -0.087 0.000 0.807 54 V CB 0.997 32.762 31.823 -0.096 0.000 1.044 54 V HN 0.672 8.800 8.190 -0.103 0.000 0.443 55 P HA 0.362 4.911 4.420 -0.091 -0.184 0.278 55 P C -1.198 176.062 177.300 -0.066 0.000 1.238 55 P CA -1.383 61.673 63.100 -0.073 0.000 0.794 55 P CB 1.122 32.791 31.700 -0.052 0.000 0.955 56 V N 1.651 121.524 119.914 -0.069 0.000 2.760 56 V HA 0.242 4.338 4.120 -0.040 0.000 0.309 56 V C -1.984 174.089 176.094 -0.035 0.000 1.077 56 V CA -1.938 60.331 62.300 -0.051 0.000 0.910 56 V CB 3.366 35.152 31.823 -0.062 0.000 1.008 56 V HN -0.193 7.949 8.190 -0.079 0.000 0.424 57 D N 7.651 128.039 120.400 -0.021 0.000 2.348 57 D HA 0.297 5.140 4.640 -0.012 -0.211 0.253 57 D C 0.471 176.768 176.300 -0.004 0.000 1.161 57 D CA 0.657 54.650 54.000 -0.011 0.000 0.876 57 D CB 0.298 41.094 40.800 -0.008 0.000 1.160 57 D HN 0.215 8.573 8.370 -0.020 0.000 0.459 58 I N -2.041 118.530 120.570 0.001 0.000 3.968 58 I HA 0.141 4.319 4.170 0.013 0.000 0.328 58 I C 1.218 177.341 176.117 0.011 0.000 1.290 58 I CA 0.223 61.529 61.300 0.011 0.000 1.163 58 I CB 0.311 38.322 38.000 0.018 0.000 1.024 58 I HN -0.317 7.892 8.210 -0.001 0.000 0.413 59 S N 1.682 117.386 115.700 0.007 0.000 2.382 59 S HA -0.241 4.234 4.470 0.010 0.000 0.228 59 S C 0.864 175.469 174.600 0.008 0.000 1.027 59 S CA 2.771 60.976 58.200 0.008 0.000 0.991 59 S CB 0.238 63.441 63.200 0.005 0.000 0.823 59 S HN 0.083 8.349 8.310 0.004 0.047 0.469 60 Q N -2.684 117.120 119.800 0.006 0.000 2.403 60 Q HA 0.006 4.349 4.340 0.006 0.000 0.203 60 Q C -1.129 174.876 176.000 0.009 0.000 0.932 60 Q CA -0.051 55.756 55.803 0.007 0.000 0.945 60 Q CB 0.315 29.056 28.738 0.005 0.000 1.045 60 Q HN -0.088 8.185 8.270 0.005 0.000 0.511 61 V N 0.824 120.745 119.914 0.011 0.000 2.368 61 V HA -0.035 4.093 4.120 0.014 0.000 0.266 61 V C -0.330 175.773 176.094 0.016 0.000 1.045 61 V CA 0.031 62.340 62.300 0.015 0.000 0.899 61 V CB -0.481 31.354 31.823 0.020 0.000 1.006 61 V HN -0.777 7.212 8.190 0.011 0.207 0.470 62 T N 1.495 116.057 114.554 0.014 0.000 3.087 62 T HA 0.152 4.511 4.350 0.015 0.000 0.283 62 T C -0.656 174.051 174.700 0.013 0.000 0.956 62 T CA -1.068 61.040 62.100 0.013 0.000 0.894 62 T CB 1.687 70.561 68.868 0.011 0.000 1.160 62 T HN 0.154 8.402 8.240 0.013 0.000 0.532 63 E N -0.117 120.091 120.200 0.013 0.000 2.408 63 E HA 0.130 4.486 4.350 0.011 0.000 0.275 63 E C -2.147 174.462 176.600 0.015 0.000 0.935 63 E CA -1.930 54.478 56.400 0.012 0.000 0.775 63 E CB 2.866 32.572 29.700 0.010 0.000 1.277 63 E HN -0.820 7.548 8.360 0.014 0.000 0.455 64 D N 1.475 121.883 120.400 0.013 0.000 2.458 64 D HA -0.001 4.857 4.640 0.020 -0.207 0.243 64 D C -0.262 176.047 176.300 0.016 0.000 1.146 64 D CA 1.257 55.266 54.000 0.015 0.000 0.877 64 D CB 0.485 41.292 40.800 0.010 0.000 1.176 64 D HN -0.117 8.260 8.370 0.010 0.000 0.461 65 T N 4.150 118.716 114.554 0.020 0.000 2.658 65 T HA 0.157 4.517 4.350 0.017 0.000 0.306 65 T C -2.566 172.150 174.700 0.026 0.000 1.544 65 T CA -0.664 61.447 62.100 0.020 0.000 0.991 65 T CB 0.679 69.558 68.868 0.017 0.000 1.774 65 T HN -0.025 8.230 8.240 0.025 0.000 0.479 66 S N -0.051 115.664 115.700 0.025 0.000 2.537 66 S HA 0.754 5.367 4.470 0.037 -0.120 0.270 66 S C -1.364 173.251 174.600 0.025 0.000 1.142 66 S CA -0.655 57.563 58.200 0.030 0.000 0.870 66 S CB 3.264 66.483 63.200 0.031 0.000 1.112 66 S HN -0.026 8.296 8.310 0.020 0.000 0.466 67 K N 2.597 123.013 120.400 0.026 0.000 2.498 67 K HA 0.377 4.707 4.320 0.017 0.000 0.254 67 K C -0.764 175.848 176.600 0.020 0.000 0.933 67 K CA -0.777 55.521 56.287 0.019 0.000 0.806 67 K CB 3.803 36.311 32.500 0.013 0.000 1.301 67 K HN -0.037 8.233 8.250 0.033 0.000 0.432 68 T N 3.929 118.493 114.554 0.016 0.000 2.832 68 T HA 0.103 4.466 4.350 0.021 0.000 0.296 68 T C -0.061 174.643 174.700 0.008 0.000 0.968 68 T CA 0.178 62.287 62.100 0.015 0.000 1.107 68 T CB 0.633 69.509 68.868 0.013 0.000 0.916 68 T HN 0.083 8.331 8.240 0.013 0.000 0.517 69 L N 7.440 128.666 121.223 0.006 0.000 2.356 69 L HA 0.411 4.747 4.340 -0.006 0.000 0.277 69 L C -1.173 175.693 176.870 -0.007 0.000 0.996 69 L CA -0.908 53.929 54.840 -0.005 0.000 0.822 69 L CB 1.677 43.730 42.059 -0.011 0.000 1.256 69 L HN 0.136 8.372 8.230 0.011 0.000 0.413 70 E N 3.041 123.235 120.200 -0.010 0.000 2.216 70 E HA 0.652 5.196 4.350 -0.009 -0.199 0.279 70 E C -0.804 175.785 176.600 -0.018 0.000 0.997 70 E CA -1.453 54.940 56.400 -0.011 0.000 0.817 70 E CB 1.255 30.950 29.700 -0.008 0.000 1.096 70 E HN 0.109 8.463 8.360 -0.010 0.000 0.393 71 L N 4.068 125.279 121.223 -0.021 0.000 2.329 71 L HA 0.318 4.640 4.340 -0.030 0.000 0.279 71 L C -1.179 175.678 176.870 -0.022 0.000 1.014 71 L CA -0.708 54.116 54.840 -0.027 0.000 0.814 71 L CB 1.446 43.483 42.059 -0.036 0.000 1.257 71 L HN 0.098 8.318 8.230 -0.017 0.000 0.424 72 K N 2.709 123.095 120.400 -0.023 0.000 2.502 72 K HA 0.201 4.511 4.320 -0.017 0.000 0.257 72 K C -1.936 174.651 176.600 -0.021 0.000 0.938 72 K CA -0.615 55.661 56.287 -0.019 0.000 0.819 72 K CB 2.258 34.749 32.500 -0.016 0.000 1.333 72 K HN 0.114 8.348 8.250 -0.026 0.000 0.434 73 A N 3.709 126.518 122.820 -0.018 0.000 2.488 73 A HA 0.298 4.607 4.320 -0.019 0.000 0.298 73 A C -1.336 176.239 177.584 -0.014 0.000 1.044 73 A CA -0.071 51.955 52.037 -0.018 0.000 0.693 73 A CB 2.327 21.314 19.000 -0.020 0.000 1.272 73 A HN 0.399 8.540 8.150 -0.016 0.000 0.402 74 E N 4.022 124.214 120.200 -0.013 0.000 2.105 74 E HA -0.028 4.316 4.350 -0.010 0.000 0.285 74 E C 0.252 176.846 176.600 -0.010 0.000 1.055 74 E CA 0.153 56.547 56.400 -0.011 0.000 0.843 74 E CB 0.084 29.778 29.700 -0.010 0.000 1.067 74 E HN 0.417 8.768 8.360 -0.014 0.000 0.398 75 G N 3.188 111.983 108.800 -0.009 0.000 2.480 75 G HA2 -0.178 3.778 3.960 -0.007 0.000 0.193 75 G HA3 -0.178 3.778 3.960 -0.008 0.000 0.193 75 G C -1.908 172.988 174.900 -0.007 0.000 1.004 75 G CA -0.389 44.707 45.100 -0.008 0.000 0.696 75 G HN 0.412 8.697 8.290 -0.008 0.000 0.478 76 V N -3.624 116.285 119.914 -0.008 0.000 3.040 76 V HA 0.909 5.144 4.120 -0.006 -0.119 0.312 76 V C -1.437 174.652 176.094 -0.008 0.000 1.115 76 V CA -3.348 58.947 62.300 -0.008 0.000 0.998 76 V CB 2.446 34.264 31.823 -0.009 0.000 1.042 76 V HN -0.845 7.278 8.190 -0.010 0.061 0.433 77 T N 5.815 120.365 114.554 -0.006 0.000 2.753 77 T HA 0.197 4.543 4.350 -0.006 0.000 0.297 77 T C -0.935 173.762 174.700 -0.006 0.000 0.981 77 T CA -0.691 61.406 62.100 -0.006 0.000 0.956 77 T CB 0.211 69.077 68.868 -0.004 0.000 0.936 77 T HN 0.664 8.784 8.240 -0.005 0.117 0.463 78 V N 7.460 127.369 119.914 -0.008 0.000 2.432 78 V HA 0.123 4.237 4.120 -0.009 0.000 0.275 78 V C -1.009 175.082 176.094 -0.006 0.000 1.043 78 V CA -0.901 61.394 62.300 -0.009 0.000 0.925 78 V CB -0.041 31.773 31.823 -0.015 0.000 0.985 78 V HN 0.575 8.759 8.190 -0.009 0.000 0.466 79 Q N 4.985 124.784 119.800 -0.003 0.000 2.386 79 Q HA 0.498 4.876 4.340 -0.000 -0.039 0.274 79 Q C -2.037 173.966 176.000 0.005 0.000 1.011 79 Q CA -2.098 53.706 55.803 0.001 0.000 0.867 79 Q CB 1.088 29.827 28.738 0.002 0.000 1.409 79 Q HN -0.205 8.063 8.270 -0.003 0.000 0.395 80 P HA -0.047 4.376 4.420 0.005 0.000 0.230 80 P C -0.087 177.215 177.300 0.003 0.000 1.158 80 P CA 0.378 63.482 63.100 0.006 0.000 0.769 80 P CB 0.041 31.747 31.700 0.011 0.000 0.807 81 S N -4.423 111.276 115.700 -0.000 0.000 3.476 81 S HA -0.332 4.131 4.470 -0.013 0.000 0.309 81 S C -1.026 173.571 174.600 -0.005 0.000 1.222 81 S CA 0.781 58.977 58.200 -0.007 0.000 0.922 81 S CB -0.290 62.904 63.200 -0.009 0.000 1.023 81 S HN 0.264 8.494 8.310 0.001 0.081 0.591 82 T N -3.778 110.778 114.554 0.003 0.000 2.886 82 T HA 0.861 5.386 4.350 0.004 -0.173 0.292 82 T C -1.044 173.667 174.700 0.018 0.000 1.012 82 T CA -1.564 60.541 62.100 0.008 0.000 0.982 82 T CB 2.691 71.565 68.868 0.011 0.000 1.018 82 T HN -0.799 7.402 8.240 0.006 0.043 0.451 83 V N -2.626 117.303 119.914 0.024 0.000 3.120 83 V HA 0.419 4.570 4.120 0.052 0.000 0.303 83 V C -2.372 173.755 176.094 0.054 0.000 1.238 83 V CA -1.401 60.927 62.300 0.046 0.000 1.008 83 V CB 2.809 34.661 31.823 0.049 0.000 1.064 83 V HN -0.068 8.133 8.190 0.019 0.000 0.434 84 K N 2.664 123.107 120.400 0.072 0.000 2.183 84 K HA 0.160 4.512 4.320 0.053 0.000 0.274 84 K C -1.369 175.290 176.600 0.098 0.000 1.009 84 K CA -0.293 56.035 56.287 0.068 0.000 0.888 84 K CB 1.109 33.644 32.500 0.058 0.000 1.078 84 K HN 0.288 8.587 8.250 0.082 0.000 0.459 85 V N 6.051 126.017 119.914 0.087 0.000 2.531 85 V HA 0.402 4.779 4.120 0.156 -0.164 0.301 85 V C -1.552 174.595 176.094 0.089 0.000 1.034 85 V CA -1.312 61.057 62.300 0.115 0.000 0.865 85 V CB 2.356 34.244 31.823 0.107 0.000 0.995 85 V HN -0.048 8.181 8.190 0.065 0.000 0.424 86 N N 6.214 124.969 118.700 0.092 0.000 2.425 86 N HA 0.330 5.236 4.740 0.053 -0.134 0.268 86 N C -1.233 174.327 175.510 0.084 0.000 0.991 86 N CA -0.956 52.133 53.050 0.064 0.000 0.931 86 N CB 1.818 40.326 38.487 0.036 0.000 1.130 86 N HN -0.253 8.192 8.380 0.107 0.000 0.493 87 L N 3.614 124.881 121.223 0.073 0.000 2.277 87 L HA 0.454 5.042 4.340 0.124 -0.174 0.284 87 L C -1.086 175.815 176.870 0.053 0.000 1.028 87 L CA -1.172 53.719 54.840 0.085 0.000 0.835 87 L CB 0.572 42.676 42.059 0.075 0.000 1.215 87 L HN 0.705 8.969 8.230 0.056 0.000 0.425 88 K N 5.440 125.867 120.400 0.044 0.000 2.227 88 K HA 0.244 4.750 4.320 0.017 -0.175 0.280 88 K C -1.627 174.988 176.600 0.024 0.000 1.041 88 K CA -0.928 55.372 56.287 0.021 0.000 0.905 88 K CB 1.818 34.319 32.500 0.001 0.000 1.068 88 K HN -0.186 8.095 8.250 0.052 0.000 0.470 89 V N 7.017 126.942 119.914 0.018 0.000 2.427 89 V HA 0.163 4.297 4.120 0.024 0.000 0.286 89 V C -0.184 175.915 176.094 0.009 0.000 1.034 89 V CA -1.209 61.102 62.300 0.018 0.000 0.893 89 V CB 0.988 32.821 31.823 0.018 0.000 0.982 89 V HN 0.372 8.571 8.190 0.015 0.000 0.452 90 T N 9.175 123.734 114.554 0.009 0.000 2.749 90 T HA 0.179 4.527 4.350 -0.003 0.000 0.287 90 T C -0.982 173.721 174.700 0.004 0.000 0.970 90 T CA -0.796 61.305 62.100 0.001 0.000 0.980 90 T CB 0.515 69.382 68.868 -0.002 0.000 0.924 90 T HN 0.010 8.258 8.240 0.014 0.000 0.456 91 Q N 5.556 125.356 119.800 0.001 0.000 2.304 91 Q HA 0.076 4.420 4.340 0.007 0.000 0.260 91 Q C -0.101 175.901 176.000 0.003 0.000 0.965 91 Q CA -0.898 54.907 55.803 0.003 0.000 0.898 91 Q CB 0.562 29.301 28.738 0.002 0.000 1.196 91 Q HN 0.277 8.546 8.270 -0.003 0.000 0.402 92 K N 5.701 126.107 120.400 0.011 0.000 2.350 92 K HA -0.082 4.248 4.320 0.017 0.000 0.279 92 K C -0.970 175.641 176.600 0.018 0.000 1.027 92 K CA 0.649 56.947 56.287 0.018 0.000 0.969 92 K CB 0.590 33.105 32.500 0.026 0.000 0.954 92 K HN -0.193 8.064 8.250 0.012 0.000 0.474 93 L N 3.790 125.029 121.223 0.025 0.000 2.543 93 L HA 0.241 4.597 4.340 0.026 0.000 0.265 93 L C -0.594 176.326 176.870 0.084 0.000 0.945 93 L CA 0.137 54.994 54.840 0.030 0.000 0.869 93 L CB 2.698 44.759 42.059 0.003 0.000 1.294 93 L HN 0.159 8.406 8.230 0.028 0.000 0.405 94 E N 4.684 124.933 120.200 0.082 0.000 2.408 94 E HA -0.003 4.463 4.350 0.193 0.000 0.259 94 E C -1.423 175.264 176.600 0.144 0.000 1.110 94 E CA 0.485 56.954 56.400 0.114 0.000 0.929 94 E CB 0.597 30.308 29.700 0.018 0.000 0.971 94 E HN 0.341 8.727 8.360 0.044 0.000 0.438 95 H N -2.389 116.610 119.070 -0.119 0.000 2.917 95 H HA 0.149 4.502 4.556 -0.337 0.000 0.269 95 H C -1.274 173.905 175.328 -0.248 0.000 1.488 95 H CA -0.917 54.991 56.048 -0.233 0.000 1.173 95 H CB 0.883 30.553 29.762 -0.152 0.000 1.868 95 H HN 0.023 8.228 8.280 -0.125 0.000 0.600 96 H N 0.348 119.336 119.070 -0.137 0.000 2.964 96 H HA 0.026 4.508 4.556 -0.123 0.000 0.328 96 H C 0.228 175.310 175.328 -0.410 0.000 1.030 96 H CA 0.644 56.583 56.048 -0.181 0.000 1.445 96 H CB 0.493 30.218 29.762 -0.061 0.000 1.449 96 H HN 0.057 8.170 8.280 -0.278 0.000 0.581 97 H N 2.814 121.745 119.070 -0.232 0.000 2.815 97 H HA -0.095 4.192 4.556 -0.448 0.000 0.350 97 H C -0.347 174.867 175.328 -0.190 0.000 1.080 97 H CA 0.157 56.043 56.048 -0.270 0.000 1.433 97 H CB 0.830 30.529 29.762 -0.106 0.000 1.432 97 H HN 0.041 8.369 8.280 0.080 0.000 0.592 98 H N 4.241 122.904 119.070 -0.678 0.000 2.929 98 H HA -0.021 4.481 4.556 -0.090 0.000 0.317 98 H C 0.169 175.354 175.328 -0.238 0.000 1.031 98 H CA 0.931 56.784 56.048 -0.324 0.000 1.466 98 H CB 0.466 30.073 29.762 -0.258 0.000 1.482 98 H HN 0.397 7.927 8.280 -1.250 0.000 0.561 99 H N 5.358 124.370 119.070 -0.096 0.000 2.353 99 H HA -0.246 4.288 4.556 -0.036 0.000 0.300 99 H C 0.268 175.509 175.328 -0.146 0.000 1.090 99 H CA 1.761 57.722 56.048 -0.145 0.000 1.327 99 H CB 0.455 30.051 29.762 -0.276 0.000 1.383 99 H HN 0.303 8.639 8.280 0.093 0.000 0.508 100 H N 0.000 119.084 119.070 0.023 0.000 2.539 100 H HA 0.000 4.511 4.556 -0.074 0.000 0.296 100 H CA 0.000 56.027 56.048 -0.035 0.000 1.023 100 H CB 0.000 29.773 29.762 0.018 0.000 1.292 100 H HN 0.000 8.170 8.280 -0.184 0.000 0.496