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 2kcy_1_A DATA FIRST_RESID 1 DATA SEQUENCE GDRRVRLIRT RGGNTKVRLA SDTRINVVDP ETGKVEIAEI RNVVENTANP DATA SEQUENCE HFVRRNIITR GAVVETNLGN VRVTSRPGQD GVINGVLIRE LEHHHHHH 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 D N 4.232 124.634 120.400 0.003 0.000 2.382 2 D HA -0.046 4.596 4.640 0.003 0.000 0.259 2 D C 0.141 176.445 176.300 0.007 0.000 1.224 2 D CA -0.118 53.884 54.000 0.004 0.000 0.894 2 D CB 0.621 41.423 40.800 0.003 0.000 1.127 2 D HN -0.092 8.279 8.370 0.003 0.000 0.487 3 R N 4.980 125.484 120.500 0.007 0.000 3.266 3 R HA 0.034 4.380 4.340 0.010 0.000 0.224 3 R C -0.451 175.857 176.300 0.013 0.000 1.525 3 R CA -1.470 54.636 56.100 0.010 0.000 1.364 3 R CB -1.939 28.367 30.300 0.009 0.000 1.276 3 R HN 0.368 8.642 8.270 0.006 0.000 0.660 4 R N 2.253 122.763 120.500 0.015 0.000 2.309 4 R HA 0.033 4.386 4.340 0.021 0.000 0.331 4 R C -0.173 176.142 176.300 0.025 0.000 1.116 4 R CA -0.282 55.830 56.100 0.021 0.000 0.970 4 R CB -1.014 29.298 30.300 0.020 0.000 1.024 4 R HN -0.265 7.975 8.270 0.014 0.038 0.472 5 V N 5.840 125.771 119.914 0.028 0.000 2.408 5 V HA 0.046 4.182 4.120 0.026 0.000 0.267 5 V C -0.099 176.018 176.094 0.039 0.000 1.047 5 V CA -0.157 62.161 62.300 0.030 0.000 0.937 5 V CB 0.565 32.405 31.823 0.029 0.000 0.999 5 V HN 0.271 8.478 8.190 0.028 0.000 0.472 6 R N 9.045 129.566 120.500 0.034 0.000 2.664 6 R HA 0.214 4.582 4.340 0.047 0.000 0.281 6 R C -0.979 175.335 176.300 0.023 0.000 1.383 6 R CA -1.007 55.114 56.100 0.035 0.000 1.563 6 R CB 0.032 30.353 30.300 0.034 0.000 1.131 6 R HN 0.327 8.613 8.270 0.028 0.000 0.599 7 L N 4.918 126.156 121.223 0.025 0.000 2.454 7 L HA 0.065 4.412 4.340 0.011 0.000 0.284 7 L C -0.619 176.254 176.870 0.004 0.000 1.139 7 L CA -0.080 54.769 54.840 0.015 0.000 0.911 7 L CB 0.045 42.116 42.059 0.020 0.000 1.262 7 L HN 0.354 8.605 8.230 0.035 0.000 0.453 8 I N 7.931 128.498 120.570 -0.006 0.000 2.268 8 I HA 0.114 4.273 4.170 -0.019 0.000 0.290 8 I C -0.827 175.279 176.117 -0.019 0.000 1.125 8 I CA -1.082 60.207 61.300 -0.018 0.000 1.236 8 I CB -1.258 36.723 38.000 -0.031 0.000 1.469 8 I HN -0.014 8.193 8.210 -0.005 0.000 0.512 9 R N 7.787 128.277 120.500 -0.017 0.000 2.522 9 R HA -0.072 4.261 4.340 -0.011 0.000 0.284 9 R C 0.010 176.299 176.300 -0.019 0.000 1.032 9 R CA 0.190 56.281 56.100 -0.015 0.000 1.049 9 R CB 0.638 30.929 30.300 -0.015 0.000 0.956 9 R HN 0.064 8.324 8.270 -0.017 0.000 0.422 10 T N 7.818 122.362 114.554 -0.016 0.000 3.842 10 T HA -0.100 4.237 4.350 -0.022 0.000 0.267 10 T C -0.471 174.220 174.700 -0.016 0.000 1.173 10 T CA 0.207 62.296 62.100 -0.018 0.000 1.142 10 T CB -0.487 68.373 68.868 -0.015 0.000 1.191 10 T HN 0.234 8.466 8.240 -0.013 0.000 0.895 11 R N 6.930 127.419 120.500 -0.018 0.000 2.210 11 R HA 0.024 4.355 4.340 -0.015 0.000 0.338 11 R C -1.015 175.276 176.300 -0.015 0.000 1.062 11 R CA -0.516 55.574 56.100 -0.017 0.000 0.902 11 R CB -0.241 30.047 30.300 -0.021 0.000 1.050 11 R HN -0.166 8.057 8.270 -0.021 0.035 0.461 12 G N 4.821 113.613 108.800 -0.013 0.000 2.902 12 G HA2 0.075 4.029 3.960 -0.011 0.000 0.293 12 G HA3 0.075 4.029 3.960 -0.011 0.000 0.293 12 G C -1.795 173.100 174.900 -0.009 0.000 3.296 12 G CA 0.265 45.358 45.100 -0.011 0.000 0.614 12 G HN 0.009 8.292 8.290 -0.012 0.000 0.354 13 G N 0.958 109.753 108.800 -0.008 0.000 3.194 13 G HA2 0.113 4.069 3.960 -0.007 0.000 0.160 13 G HA3 0.113 4.069 3.960 -0.007 0.000 0.160 13 G C -0.993 173.903 174.900 -0.006 0.000 1.267 13 G CA -0.184 44.911 45.100 -0.007 0.000 0.962 13 G HN 0.346 8.630 8.290 -0.009 0.000 0.612 14 N N 0.014 118.710 118.700 -0.006 0.000 2.351 14 N HA 0.154 4.891 4.740 -0.005 0.000 0.254 14 N C -0.787 174.720 175.510 -0.005 0.000 1.241 14 N CA -0.391 52.656 53.050 -0.005 0.000 0.883 14 N CB 0.583 39.067 38.487 -0.005 0.000 1.202 14 N HN 0.130 8.507 8.380 -0.006 0.000 0.512 15 T N -0.486 114.065 114.554 -0.006 0.000 2.754 15 T HA -0.131 4.215 4.350 -0.006 0.000 0.282 15 T C -0.472 174.224 174.700 -0.006 0.000 0.923 15 T CA 0.258 62.355 62.100 -0.007 0.000 1.164 15 T CB 0.374 69.237 68.868 -0.008 0.000 0.873 15 T HN -0.400 7.764 8.240 -0.007 0.072 0.537 16 K N 7.129 127.526 120.400 -0.006 0.000 2.316 16 K HA 0.135 4.452 4.320 -0.005 0.000 0.289 16 K C -1.294 175.302 176.600 -0.006 0.000 1.070 16 K CA 0.285 56.569 56.287 -0.005 0.000 0.928 16 K CB 0.398 32.895 32.500 -0.005 0.000 1.039 16 K HN 0.311 8.557 8.250 -0.005 0.000 0.480 17 V N 4.324 124.234 119.914 -0.006 0.000 3.236 17 V HA 0.081 4.198 4.120 -0.006 0.000 0.287 17 V C -1.916 174.174 176.094 -0.007 0.000 1.491 17 V CA -0.841 61.455 62.300 -0.006 0.000 1.037 17 V CB 2.985 34.803 31.823 -0.008 0.000 1.160 17 V HN 0.151 8.338 8.190 -0.006 0.000 0.453 18 R N 3.001 123.497 120.500 -0.006 0.000 2.594 18 R HA 0.207 4.543 4.340 -0.006 0.000 0.272 18 R C -0.167 176.128 176.300 -0.008 0.000 1.074 18 R CA -0.781 55.315 56.100 -0.006 0.000 1.105 18 R CB 0.476 30.773 30.300 -0.006 0.000 1.008 18 R HN 0.075 8.342 8.270 -0.006 0.000 0.472 19 L N -1.302 119.917 121.223 -0.008 0.000 2.825 19 L HA -0.048 4.468 4.340 -0.010 -0.181 0.278 19 L C -0.096 176.768 176.870 -0.011 0.000 1.125 19 L CA 1.352 56.187 54.840 -0.009 0.000 1.023 19 L CB -1.331 40.723 42.059 -0.008 0.000 1.377 19 L HN 0.321 8.547 8.230 -0.007 0.000 0.471 20 A N 5.425 128.238 122.820 -0.013 0.000 1.461 20 A HA 0.053 4.364 4.320 -0.016 0.000 0.209 20 A C -0.078 177.495 177.584 -0.018 0.000 1.769 20 A CA 0.725 52.753 52.037 -0.015 0.000 1.456 20 A CB 0.568 19.560 19.000 -0.013 0.000 1.363 20 A HN -0.108 8.111 8.150 -0.013 -0.076 0.395 21 S N -1.051 114.639 115.700 -0.017 0.000 2.517 21 S HA 0.003 4.460 4.470 -0.023 0.000 0.214 21 S C -0.325 174.264 174.600 -0.018 0.000 0.991 21 S CA 0.830 59.019 58.200 -0.019 0.000 0.906 21 S CB 1.052 64.243 63.200 -0.016 0.000 0.789 21 S HN 0.069 8.371 8.310 -0.014 0.000 0.513 22 D N 2.527 122.918 120.400 -0.015 0.000 2.328 22 D HA 0.218 4.849 4.640 -0.015 0.000 0.243 22 D C -1.592 174.701 176.300 -0.012 0.000 1.324 22 D CA 0.366 54.358 54.000 -0.014 0.000 0.966 22 D CB 2.483 43.276 40.800 -0.011 0.000 1.324 22 D HN -0.502 7.890 8.370 -0.014 -0.030 0.549 23 T N 6.224 120.770 114.554 -0.013 0.000 2.761 23 T HA -0.085 4.258 4.350 -0.011 0.000 0.287 23 T C -0.499 174.195 174.700 -0.008 0.000 0.931 23 T CA 1.470 63.563 62.100 -0.011 0.000 1.164 23 T CB -0.201 68.659 68.868 -0.013 0.000 0.876 23 T HN 0.342 8.572 8.240 -0.015 0.000 0.534 24 R N 5.751 126.246 120.500 -0.007 0.000 2.532 24 R HA 0.767 5.274 4.340 -0.005 -0.170 0.295 24 R C -1.569 174.728 176.300 -0.004 0.000 0.968 24 R CA -2.187 53.910 56.100 -0.005 0.000 0.916 24 R CB 2.252 32.549 30.300 -0.005 0.000 1.124 24 R HN 0.442 8.707 8.270 -0.007 0.000 0.463 25 I N 0.726 121.294 120.570 -0.003 0.000 2.692 25 I HA 0.443 4.745 4.170 -0.003 -0.134 0.293 25 I C -2.942 173.174 176.117 -0.002 0.000 1.200 25 I CA -1.777 59.522 61.300 -0.002 0.000 1.036 25 I CB 4.504 42.502 38.000 -0.002 0.000 1.258 25 I HN 0.624 8.833 8.210 -0.003 0.000 0.421 26 N N 8.142 126.841 118.700 -0.002 0.000 2.439 26 N HA 0.124 4.984 4.740 -0.002 -0.121 0.243 26 N C -1.099 174.411 175.510 -0.001 0.000 1.088 26 N CA -0.232 52.817 53.050 -0.002 0.000 0.940 26 N CB 0.409 38.895 38.487 -0.002 0.000 1.180 26 N HN 0.327 8.597 8.380 -0.002 0.109 0.505 27 V N 6.632 126.546 119.914 -0.001 0.000 2.389 27 V HA -0.056 4.064 4.120 -0.001 0.000 0.264 27 V C -1.176 174.917 176.094 -0.001 0.000 1.049 27 V CA 0.273 62.573 62.300 -0.001 0.000 0.932 27 V CB -0.203 31.620 31.823 0.000 0.000 1.011 27 V HN 0.666 8.856 8.190 -0.001 0.000 0.475 28 V N 9.292 129.205 119.914 -0.001 0.000 2.320 28 V HA -0.003 4.225 4.120 -0.002 -0.108 0.265 28 V C -1.129 174.964 176.094 -0.002 0.000 1.048 28 V CA -1.032 61.267 62.300 -0.002 0.000 0.865 28 V CB -0.006 31.816 31.823 -0.001 0.000 1.043 28 V HN 0.549 8.739 8.190 -0.001 0.000 0.474 29 D N 8.612 129.010 120.400 -0.003 0.000 2.389 29 D HA 0.036 4.673 4.640 -0.004 0.000 0.263 29 D C -0.730 175.568 176.300 -0.003 0.000 1.255 29 D CA -1.251 52.747 54.000 -0.003 0.000 0.914 29 D CB 1.748 42.546 40.800 -0.004 0.000 1.116 29 D HN 0.192 8.458 8.370 -0.002 0.103 0.502 30 P HA -0.018 4.401 4.420 -0.002 0.000 0.231 30 P C -0.263 177.035 177.300 -0.002 0.000 1.168 30 P CA 1.198 64.297 63.100 -0.002 0.000 0.779 30 P CB 0.238 31.936 31.700 -0.002 0.000 0.844 31 E N -0.732 119.466 120.200 -0.003 0.000 2.132 31 E HA -0.030 4.319 4.350 -0.002 0.000 0.193 31 E C 1.707 178.306 176.600 -0.003 0.000 0.951 31 E CA 1.034 57.432 56.400 -0.003 0.000 0.843 31 E CB 0.347 30.045 29.700 -0.004 0.000 0.807 31 E HN -0.278 8.195 8.360 -0.004 -0.116 0.467 32 T N -1.977 112.575 114.554 -0.004 0.000 3.031 32 T HA -0.000 4.348 4.350 -0.004 0.000 0.254 32 T C 0.681 175.379 174.700 -0.003 0.000 1.060 32 T CA 0.378 62.475 62.100 -0.004 0.000 1.135 32 T CB 0.937 69.802 68.868 -0.005 0.000 0.896 32 T HN -0.406 8.131 8.240 -0.005 -0.300 0.472 33 G N 0.967 109.765 108.800 -0.003 0.000 2.159 33 G HA2 -0.230 3.806 3.960 -0.002 0.000 0.227 33 G HA3 -0.230 3.728 3.960 -0.002 0.000 0.227 33 G C -0.980 173.918 174.900 -0.003 0.000 0.986 33 G CA -0.040 45.058 45.100 -0.003 0.000 0.651 33 G HN -0.395 7.798 8.290 -0.003 0.095 0.523 34 K N 1.037 121.435 120.400 -0.003 0.000 2.361 34 K HA -0.131 4.187 4.320 -0.003 0.000 0.283 34 K C -1.063 175.536 176.600 -0.003 0.000 1.078 34 K CA 0.136 56.421 56.287 -0.003 0.000 1.041 34 K CB 0.014 32.512 32.500 -0.004 0.000 0.932 34 K HN -0.167 8.024 8.250 -0.004 0.058 0.462 35 V N 6.524 126.436 119.914 -0.002 0.000 2.318 35 V HA 0.468 4.822 4.120 -0.002 -0.236 0.271 35 V C -0.447 175.646 176.094 -0.002 0.000 1.030 35 V CA -0.880 61.419 62.300 -0.002 0.000 0.844 35 V CB 0.401 32.223 31.823 -0.002 0.000 1.015 35 V HN 0.224 8.412 8.190 -0.002 0.000 0.460 36 E N 8.495 128.694 120.200 -0.002 0.000 2.292 36 E HA 0.328 4.676 4.350 -0.002 0.000 0.272 36 E C -1.386 175.213 176.600 -0.002 0.000 0.881 36 E CA -2.046 54.353 56.400 -0.002 0.000 0.754 36 E CB 4.069 33.768 29.700 -0.002 0.000 1.201 36 E HN 0.130 8.489 8.360 -0.002 0.000 0.425 37 I N 7.038 127.607 120.570 -0.002 0.000 2.329 37 I HA 0.281 4.685 4.170 -0.002 -0.235 0.295 37 I C -0.341 175.775 176.117 -0.002 0.000 1.109 37 I CA -0.075 61.223 61.300 -0.002 0.000 1.297 37 I CB -1.055 36.943 38.000 -0.003 0.000 1.433 37 I HN 0.534 8.743 8.210 -0.002 0.000 0.509 38 A N 8.455 131.275 122.820 -0.001 0.000 2.248 38 A HA 0.498 4.817 4.320 -0.001 0.000 0.316 38 A C -1.927 175.656 177.584 -0.002 0.000 1.101 38 A CA -1.686 50.351 52.037 -0.001 0.000 0.875 38 A CB 2.448 21.449 19.000 0.001 0.000 1.207 38 A HN 0.362 8.511 8.150 -0.001 0.000 0.504 39 E N -1.919 118.280 120.200 -0.002 0.000 2.166 39 E HA 0.716 5.274 4.350 -0.005 -0.211 0.275 39 E C -0.152 176.447 176.600 -0.002 0.000 0.941 39 E CA -2.087 54.311 56.400 -0.004 0.000 0.784 39 E CB 1.713 31.409 29.700 -0.006 0.000 1.115 39 E HN -0.227 8.408 8.360 -0.001 -0.276 0.399 40 I N 5.793 126.360 120.570 -0.004 0.000 2.421 40 I HA -0.162 4.208 4.170 0.002 -0.198 0.291 40 I C -0.058 176.056 176.117 -0.005 0.000 1.089 40 I CA 1.133 62.431 61.300 -0.002 0.000 1.354 40 I CB -0.870 37.128 38.000 -0.005 0.000 1.413 40 I HN 0.099 8.306 8.210 -0.005 0.000 0.513 41 R N 6.224 126.724 120.500 0.000 0.000 2.066 41 R HA -0.069 4.265 4.340 -0.009 0.000 0.224 41 R C 0.238 176.535 176.300 -0.005 0.000 1.122 41 R CA 0.333 56.431 56.100 -0.003 0.000 0.974 41 R CB 0.985 31.288 30.300 0.005 0.000 0.871 41 R HN 0.271 8.443 8.270 0.007 0.101 0.435 42 N N -3.198 115.506 118.700 0.006 0.000 2.284 42 N HA 0.253 4.985 4.740 -0.013 0.000 0.289 42 N C -1.510 174.001 175.510 0.001 0.000 1.179 42 N CA -0.705 52.346 53.050 0.002 0.000 0.774 42 N CB 4.010 42.509 38.487 0.021 0.000 1.548 42 N HN -0.796 7.593 8.380 0.015 0.000 0.473 43 V N 1.383 121.292 119.914 -0.008 0.000 2.894 43 V HA 0.198 4.317 4.120 -0.001 0.000 0.373 43 V C -0.292 175.801 176.094 -0.002 0.000 1.286 43 V CA -0.630 61.667 62.300 -0.006 0.000 1.331 43 V CB -0.267 31.548 31.823 -0.013 0.000 1.415 43 V HN 0.553 8.732 8.190 -0.018 0.000 0.585 44 V N 2.243 122.160 119.914 0.006 0.000 2.324 44 V HA -0.192 4.058 4.120 0.014 -0.121 0.244 44 V C -0.696 175.405 176.094 0.010 0.000 1.144 44 V CA 0.716 63.024 62.300 0.013 0.000 1.158 44 V CB -0.587 31.252 31.823 0.026 0.000 1.254 44 V HN -0.108 7.992 8.190 0.010 0.096 0.492 45 E N 8.260 128.468 120.200 0.012 0.000 2.207 45 E HA 0.015 4.370 4.350 0.008 0.000 0.197 45 E C -0.099 176.512 176.600 0.018 0.000 0.914 45 E CA 1.154 57.561 56.400 0.012 0.000 0.914 45 E CB 0.983 30.689 29.700 0.010 0.000 0.893 45 E HN 0.022 8.358 8.360 0.012 0.032 0.479 46 N N -2.117 116.599 118.700 0.026 0.000 2.380 46 N HA 0.064 4.824 4.740 0.033 0.000 0.227 46 N C -0.054 175.494 175.510 0.063 0.000 1.139 46 N CA 0.345 53.417 53.050 0.037 0.000 0.843 46 N CB 1.478 39.984 38.487 0.033 0.000 1.327 46 N HN -0.015 8.379 8.380 0.025 0.000 0.470 47 T N 4.238 118.830 114.554 0.064 0.000 3.474 47 T HA -0.075 4.388 4.350 0.188 0.000 0.270 47 T C -1.476 173.284 174.700 0.101 0.000 1.079 47 T CA 0.141 62.300 62.100 0.099 0.000 1.110 47 T CB -0.819 68.056 68.868 0.011 0.000 1.087 47 T HN 0.032 8.296 8.240 0.041 0.000 0.784 48 A N 5.740 128.648 122.820 0.148 0.000 2.331 48 A HA 0.211 4.583 4.320 0.086 0.000 0.283 48 A C -1.382 176.312 177.584 0.183 0.000 1.142 48 A CA -0.245 51.864 52.037 0.120 0.000 0.812 48 A CB 0.914 19.963 19.000 0.082 0.000 1.074 48 A HN -0.366 7.852 8.150 0.162 0.028 0.497 49 N N -0.983 117.798 118.700 0.135 0.000 3.886 49 N HA -0.211 4.590 4.740 0.101 0.000 0.294 49 N C -2.685 172.918 175.510 0.156 0.000 2.109 49 N CA -0.073 53.063 53.050 0.143 0.000 2.630 49 N CB -0.583 37.990 38.487 0.143 0.000 0.502 49 N HN 0.243 8.685 8.380 0.103 0.000 0.624 50 P HA -0.135 4.231 4.420 -0.090 0.000 0.252 50 P C -1.320 176.021 177.300 0.070 0.000 1.183 50 P CA 0.806 63.905 63.100 -0.001 0.000 0.973 50 P CB -0.513 31.189 31.700 0.005 0.000 0.990 51 H N 3.488 122.599 119.070 0.068 0.000 2.340 51 H HA 0.161 4.778 4.556 0.102 0.000 0.233 51 H C -0.896 174.548 175.328 0.194 0.000 1.435 51 H CA -2.118 53.992 56.048 0.104 0.000 1.389 51 H CB -1.287 28.521 29.762 0.076 0.000 1.491 51 H HN -0.125 7.901 8.280 -0.423 0.000 0.518 52 F N -0.507 119.439 119.950 -0.007 0.000 3.034 52 F HA -0.353 4.165 4.527 -0.015 0.000 0.286 52 F C -1.727 174.031 175.800 -0.071 0.000 0.804 52 F CA 0.544 58.533 58.000 -0.018 0.000 1.161 52 F CB -0.642 38.373 39.000 0.024 0.000 1.317 52 F HN -0.002 8.407 8.300 0.182 0.000 0.453 53 V N -5.344 114.463 119.914 -0.178 0.000 2.472 53 V HA 0.161 4.167 4.120 -0.189 0.000 0.290 53 V C -0.871 175.101 176.094 -0.204 0.000 1.037 53 V CA -0.536 61.630 62.300 -0.225 0.000 0.908 53 V CB 0.726 32.356 31.823 -0.322 0.000 0.985 53 V HN -0.606 7.456 8.190 -0.158 0.033 0.454 54 R N 4.240 124.630 120.500 -0.183 0.000 2.582 54 R HA 0.186 4.453 4.340 -0.122 0.000 0.453 54 R C -0.345 175.895 176.300 -0.100 0.000 0.969 54 R CA -1.347 54.668 56.100 -0.143 0.000 1.113 54 R CB 0.130 30.328 30.300 -0.170 0.000 1.507 54 R HN 0.148 8.313 8.270 -0.176 0.000 0.587 55 R N 1.877 122.325 120.500 -0.087 0.000 2.483 55 R HA -0.199 4.111 4.340 -0.051 0.000 0.329 55 R C -0.848 175.427 176.300 -0.042 0.000 0.961 55 R CA 0.704 56.770 56.100 -0.055 0.000 1.041 55 R CB -0.125 30.149 30.300 -0.043 0.000 0.930 55 R HN -0.256 7.953 8.270 -0.102 0.000 0.413 56 N N 4.522 123.201 118.700 -0.035 0.000 2.380 56 N HA 0.013 4.738 4.740 -0.025 0.000 0.255 56 N C -0.117 175.382 175.510 -0.018 0.000 1.158 56 N CA -0.476 52.558 53.050 -0.026 0.000 0.878 56 N CB 0.651 39.121 38.487 -0.028 0.000 1.138 56 N HN 0.117 8.475 8.380 -0.037 0.000 0.509 57 I N 1.697 122.258 120.570 -0.015 0.000 2.270 57 I HA -0.129 4.036 4.170 -0.008 0.000 0.300 57 I C -1.044 175.070 176.117 -0.006 0.000 1.186 57 I CA 0.156 61.451 61.300 -0.008 0.000 1.431 57 I CB -1.126 36.871 38.000 -0.004 0.000 1.485 57 I HN -0.298 7.812 8.210 -0.018 0.089 0.650 58 I N 7.541 128.107 120.570 -0.006 0.000 2.312 58 I HA 0.165 4.333 4.170 -0.004 0.000 0.290 58 I C -0.685 175.431 176.117 -0.002 0.000 1.008 58 I CA -0.686 60.611 61.300 -0.004 0.000 1.226 58 I CB -0.172 37.824 38.000 -0.006 0.000 1.371 58 I HN -0.369 7.817 8.210 -0.007 0.019 0.468 59 T N 4.226 118.780 114.554 -0.001 0.000 2.942 59 T HA 0.250 4.600 4.350 -0.000 0.000 0.289 59 T C -0.939 173.761 174.700 0.001 0.000 1.044 59 T CA -2.661 59.439 62.100 0.000 0.000 1.023 59 T CB 2.188 71.057 68.868 0.002 0.000 1.123 59 T HN -0.008 8.231 8.240 -0.000 0.000 0.512 60 R N 1.907 122.408 120.500 0.001 0.000 2.537 60 R HA -0.510 3.991 4.340 0.001 -0.160 0.280 60 R C 1.424 177.725 176.300 0.002 0.000 1.058 60 R CA 1.729 57.829 56.100 0.001 0.000 1.057 60 R CB -0.069 30.231 30.300 0.001 0.000 0.973 60 R HN 0.265 8.535 8.270 0.001 0.000 0.438 61 G N 5.360 114.161 108.800 0.002 0.000 2.176 61 G HA2 -0.441 3.521 3.960 0.003 0.000 0.253 61 G HA3 -0.441 3.521 3.960 0.003 0.000 0.253 61 G C -1.422 173.480 174.900 0.004 0.000 0.979 61 G CA -0.140 44.962 45.100 0.003 0.000 0.641 61 G HN 0.726 9.017 8.290 0.002 0.000 0.530 62 A N -0.040 122.782 122.820 0.003 0.000 2.340 62 A HA 0.310 4.633 4.320 0.005 0.000 0.268 62 A C -1.187 176.399 177.584 0.003 0.000 1.100 62 A CA -0.642 51.397 52.037 0.004 0.000 0.803 62 A CB 1.294 20.295 19.000 0.003 0.000 1.043 62 A HN -0.564 7.512 8.150 0.002 0.075 0.488 63 V N 3.145 123.061 119.914 0.004 0.000 2.368 63 V HA 0.450 4.761 4.120 0.003 -0.190 0.266 63 V C -0.086 176.010 176.094 0.003 0.000 1.045 63 V CA -0.728 61.575 62.300 0.004 0.000 0.899 63 V CB -0.703 31.122 31.823 0.004 0.000 1.006 63 V HN 0.184 8.377 8.190 0.005 0.000 0.470 64 V N 2.914 122.830 119.914 0.003 0.000 2.850 64 V HA 0.495 4.618 4.120 0.004 0.000 0.315 64 V C -1.778 174.321 176.094 0.009 0.000 1.064 64 V CA -3.613 58.690 62.300 0.004 0.000 0.979 64 V CB 2.379 34.204 31.823 0.002 0.000 1.039 64 V HN 0.346 8.538 8.190 0.003 0.000 0.452 65 E N 0.999 121.208 120.200 0.015 0.000 2.191 65 E HA 0.268 4.634 4.350 0.026 0.000 0.278 65 E C -1.093 175.520 176.600 0.022 0.000 0.972 65 E CA -1.420 54.997 56.400 0.028 0.000 0.804 65 E CB 2.509 32.241 29.700 0.053 0.000 1.110 65 E HN 0.394 8.762 8.360 0.013 0.000 0.394 66 T N 1.819 116.387 114.554 0.023 0.000 2.742 66 T HA 0.719 5.299 4.350 0.011 -0.223 0.282 66 T C 1.475 176.187 174.700 0.019 0.000 1.025 66 T CA -2.805 59.304 62.100 0.015 0.000 1.020 66 T CB 3.149 72.022 68.868 0.009 0.000 1.317 66 T HN 0.346 8.484 8.240 0.028 0.119 0.538 67 N N 0.091 118.798 118.700 0.011 0.000 2.289 67 N HA -0.112 4.634 4.740 0.011 0.000 0.184 67 N C 0.771 176.289 175.510 0.014 0.000 1.016 67 N CA 2.651 55.708 53.050 0.010 0.000 0.872 67 N CB -0.153 38.336 38.487 0.004 0.000 0.973 67 N HN 0.365 8.750 8.380 0.007 0.000 0.433 68 L N -4.409 116.822 121.223 0.013 0.000 2.640 68 L HA 0.164 4.511 4.340 0.012 0.000 0.230 68 L C 0.208 177.090 176.870 0.019 0.000 1.123 68 L CA -0.136 54.712 54.840 0.013 0.000 0.900 68 L CB 0.150 42.213 42.059 0.006 0.000 1.146 68 L HN -0.668 7.525 8.230 0.012 0.044 0.484 69 G N -1.322 107.495 108.800 0.028 0.000 2.396 69 G HA2 -0.306 3.689 3.960 0.057 0.000 0.254 69 G HA3 -0.306 3.673 3.960 0.030 0.000 0.254 69 G C -2.378 172.535 174.900 0.022 0.000 1.248 69 G CA -0.838 44.284 45.100 0.035 0.000 1.033 69 G HN -0.768 7.347 8.290 0.028 0.191 0.502 70 N N 1.662 120.369 118.700 0.011 0.000 2.513 70 N HA 0.494 5.474 4.740 0.009 -0.236 0.268 70 N C -0.252 175.258 175.510 0.001 0.000 1.180 70 N CA 1.496 54.548 53.050 0.003 0.000 0.948 70 N CB 1.097 39.580 38.487 -0.007 0.000 1.083 70 N HN 0.078 8.462 8.380 0.007 0.000 0.455 71 V N 1.964 121.879 119.914 0.002 0.000 2.876 71 V HA 0.392 4.634 4.120 -0.000 -0.122 0.312 71 V C -1.206 174.889 176.094 0.001 0.000 1.085 71 V CA -1.714 60.587 62.300 0.001 0.000 0.945 71 V CB 3.980 35.804 31.823 0.002 0.000 1.017 71 V HN 0.800 8.992 8.190 0.004 0.000 0.428 72 R N 3.922 124.422 120.500 0.001 0.000 2.265 72 R HA 0.303 4.829 4.340 0.002 -0.184 0.314 72 R C 0.039 176.340 176.300 0.001 0.000 1.053 72 R CA -2.582 53.519 56.100 0.002 0.000 0.931 72 R CB 0.294 30.595 30.300 0.002 0.000 1.024 72 R HN 0.429 8.700 8.270 0.001 0.000 0.457 73 V N 6.926 126.841 119.914 0.001 0.000 2.421 73 V HA -0.092 4.028 4.120 0.000 0.000 0.271 73 V C 0.611 176.705 176.094 0.001 0.000 1.031 73 V CA 0.960 63.260 62.300 0.001 0.000 1.032 73 V CB -0.991 30.832 31.823 0.000 0.000 1.009 73 V HN -0.094 8.097 8.190 0.002 0.000 0.477 74 T N 5.297 119.851 114.554 0.000 0.000 3.037 74 T HA -0.051 4.300 4.350 0.001 0.000 0.252 74 T C 0.557 175.257 174.700 0.000 0.000 1.073 74 T CA 1.172 63.272 62.100 0.000 0.000 1.091 74 T CB 0.555 69.423 68.868 0.000 0.000 0.935 74 T HN 0.324 8.564 8.240 0.000 0.000 0.488 75 S N 1.131 116.831 115.700 -0.000 0.000 2.748 75 S HA 0.121 4.591 4.470 -0.000 0.000 0.299 75 S C -1.879 172.720 174.600 -0.001 0.000 1.119 75 S CA -0.921 57.279 58.200 -0.000 0.000 0.997 75 S CB 1.946 65.145 63.200 -0.001 0.000 1.223 75 S HN -0.649 7.661 8.310 -0.000 0.000 0.541 76 R N -0.379 120.121 120.500 -0.001 0.000 2.514 76 R HA 0.369 4.709 4.340 -0.001 0.000 0.301 76 R C -1.936 174.362 176.300 -0.002 0.000 0.962 76 R CA -3.847 52.252 56.100 -0.001 0.000 0.882 76 R CB 0.793 31.092 30.300 -0.001 0.000 1.143 76 R HN 0.165 8.434 8.270 -0.001 0.000 0.452 77 P HA -0.211 4.207 4.420 -0.003 0.000 0.258 77 P C -0.199 177.099 177.300 -0.003 0.000 1.214 77 P CA 0.862 63.960 63.100 -0.003 0.000 0.872 77 P CB -0.860 30.838 31.700 -0.004 0.000 0.890 78 G N 5.048 113.846 108.800 -0.003 0.000 2.425 78 G HA2 -0.233 3.792 3.960 -0.003 0.000 0.177 78 G HA3 -0.233 3.726 3.960 -0.003 0.000 0.177 78 G C 0.967 175.865 174.900 -0.002 0.000 0.999 78 G CA -0.005 45.093 45.100 -0.003 0.000 0.723 78 G HN -0.066 8.222 8.290 -0.003 0.000 0.491 79 Q N 2.293 122.092 119.800 -0.002 0.000 1.916 79 Q HA -0.190 4.149 4.340 -0.001 0.000 0.203 79 Q C 2.114 178.113 176.000 -0.002 0.000 0.983 79 Q CA 2.218 58.020 55.803 -0.002 0.000 0.846 79 Q CB 0.066 28.803 28.738 -0.001 0.000 0.909 79 Q HN -0.123 8.146 8.270 -0.002 0.000 0.427 80 D N -1.506 118.893 120.400 -0.002 0.000 2.519 80 D HA 0.068 4.707 4.640 -0.002 0.000 0.238 80 D C 0.413 176.711 176.300 -0.002 0.000 1.192 80 D CA -0.325 53.674 54.000 -0.002 0.000 0.835 80 D CB -0.623 40.175 40.800 -0.002 0.000 0.975 80 D HN 0.059 8.428 8.370 -0.002 0.000 0.490 81 G N -0.574 108.224 108.800 -0.003 0.000 5.186 81 G HA2 -0.549 3.409 3.960 -0.003 0.000 0.291 81 G HA3 -0.549 3.409 3.960 -0.003 0.000 0.291 81 G C -0.380 174.517 174.900 -0.003 0.000 1.394 81 G CA 1.119 46.217 45.100 -0.003 0.000 1.121 81 G HN -0.531 7.674 8.290 -0.002 0.083 0.802 82 V N 4.130 124.042 119.914 -0.003 0.000 3.178 82 V HA -0.327 3.790 4.120 -0.004 0.000 0.306 82 V C -0.729 175.363 176.094 -0.003 0.000 1.107 82 V CA 1.245 63.543 62.300 -0.004 0.000 1.195 82 V CB 1.013 32.834 31.823 -0.003 0.000 0.993 82 V HN -0.497 7.661 8.190 -0.003 0.030 0.493 83 I N 3.069 123.637 120.570 -0.003 0.000 2.662 83 I HA 0.025 4.193 4.170 -0.003 0.000 0.291 83 I C -1.434 174.682 176.117 -0.002 0.000 1.046 83 I CA 0.401 61.699 61.300 -0.003 0.000 1.361 83 I CB 0.555 38.553 38.000 -0.003 0.000 1.429 83 I HN -0.393 7.815 8.210 -0.004 0.000 0.558 84 N N 1.201 119.900 118.700 -0.002 0.000 2.357 84 N HA 0.407 5.349 4.740 -0.001 -0.203 0.284 84 N C -1.284 174.225 175.510 -0.001 0.000 1.236 84 N CA -1.377 51.672 53.050 -0.001 0.000 0.774 84 N CB 4.025 42.511 38.487 -0.001 0.000 1.534 84 N HN -0.040 8.339 8.380 -0.002 0.000 0.478 85 G N -3.158 105.642 108.800 -0.001 0.000 2.554 85 G HA2 0.602 4.606 3.960 -0.000 0.000 0.306 85 G HA3 0.602 4.681 3.960 -0.000 -0.120 0.306 85 G C -3.053 171.847 174.900 -0.000 0.000 1.320 85 G CA 0.602 45.702 45.100 -0.000 0.000 0.800 85 G HN 0.344 8.634 8.290 -0.001 0.000 0.481 86 V N -4.144 115.770 119.914 -0.000 0.000 2.604 86 V HA 0.822 5.170 4.120 -0.001 -0.228 0.305 86 V C -1.352 174.741 176.094 -0.001 0.000 1.043 86 V CA -2.914 59.385 62.300 -0.001 0.000 0.888 86 V CB 3.253 35.075 31.823 -0.001 0.000 0.995 86 V HN 0.038 8.228 8.190 0.000 0.000 0.429 87 L N 5.989 127.210 121.223 -0.002 0.000 2.455 87 L HA 0.002 4.341 4.340 -0.003 0.000 0.272 87 L C -0.375 176.491 176.870 -0.007 0.000 1.174 87 L CA 0.732 55.569 54.840 -0.004 0.000 0.869 87 L CB 0.543 42.600 42.059 -0.004 0.000 1.130 87 L HN -0.453 7.775 8.230 -0.002 0.000 0.474 88 I N 0.819 121.383 120.570 -0.010 0.000 3.145 88 I HA 0.431 4.592 4.170 -0.014 0.000 0.313 88 I C -1.819 174.279 176.117 -0.031 0.000 1.122 88 I CA -1.900 59.391 61.300 -0.014 0.000 0.987 88 I CB 3.264 41.261 38.000 -0.004 0.000 1.236 88 I HN 0.396 8.601 8.210 -0.008 0.000 0.453 89 R N 0.009 120.480 120.500 -0.048 0.000 2.997 89 R HA 0.279 4.537 4.340 -0.137 0.000 0.358 89 R C 0.419 176.668 176.300 -0.085 0.000 1.191 89 R CA -1.019 55.004 56.100 -0.129 0.000 1.113 89 R CB -0.026 30.162 30.300 -0.188 0.000 1.433 89 R HN 0.114 8.367 8.270 -0.027 0.000 0.584 90 E N 0.284 120.490 120.200 0.009 0.000 2.015 90 E HA -0.238 4.205 4.350 0.155 0.000 0.191 90 E C 0.001 176.693 176.600 0.154 0.000 0.991 90 E CA 2.691 59.149 56.400 0.096 0.000 0.802 90 E CB -0.020 29.702 29.700 0.036 0.000 0.759 90 E HN 0.249 8.541 8.360 -0.012 0.060 0.447 91 L N -1.461 119.778 121.223 0.027 0.000 2.400 91 L HA 0.078 4.445 4.340 0.046 0.000 0.264 91 L C -1.003 175.822 176.870 -0.076 0.000 1.061 91 L CA -0.333 54.499 54.840 -0.012 0.000 0.799 91 L CB 1.111 43.098 42.059 -0.120 0.000 1.240 91 L HN -0.281 7.941 8.230 -0.013 0.000 0.461 92 E N -4.743 115.360 120.200 -0.161 0.000 2.414 92 E HA -0.357 3.838 4.350 -0.561 -0.182 0.173 92 E C -1.284 175.021 176.600 -0.492 0.000 1.551 92 E CA 1.020 57.203 56.400 -0.362 0.000 0.661 92 E CB -2.217 27.394 29.700 -0.148 0.000 1.108 92 E HN 0.308 8.570 8.360 -0.164 0.000 0.365 93 H N -0.862 117.911 119.070 -0.495 0.000 2.315 93 H HA -0.015 4.439 4.556 -0.170 0.000 0.318 93 H C 1.396 176.562 175.328 -0.270 0.000 1.068 93 H CA 2.266 58.146 56.048 -0.281 0.000 1.465 93 H CB 1.020 30.696 29.762 -0.144 0.000 1.475 93 H HN -0.046 8.089 8.280 -0.242 0.000 0.597 94 H N -0.245 118.715 119.070 -0.184 0.000 2.287 94 H HA -0.128 4.439 4.556 0.017 0.000 0.309 94 H C 0.423 175.693 175.328 -0.096 0.000 1.059 94 H CA 1.759 57.759 56.048 -0.081 0.000 1.357 94 H CB 0.780 30.531 29.762 -0.019 0.000 1.409 94 H HN 0.066 8.331 8.280 -0.025 0.000 0.515 95 H N -3.405 115.627 119.070 -0.063 0.000 2.652 95 H HA 0.080 4.608 4.556 -0.047 0.000 0.349 95 H C -0.644 174.578 175.328 -0.178 0.000 1.099 95 H CA -0.877 55.136 56.048 -0.058 0.000 1.417 95 H CB 0.458 30.251 29.762 0.051 0.000 1.457 95 H HN -0.143 8.004 8.280 -0.221 0.000 0.568 96 H N 1.795 120.996 119.070 0.218 0.000 2.481 96 H HA 0.193 4.965 4.556 0.193 -0.100 0.273 96 H C -0.858 174.651 175.328 0.303 0.000 1.145 96 H CA -0.610 55.561 56.048 0.204 0.000 0.964 96 H CB -0.424 29.396 29.762 0.096 0.000 1.722 96 H HN 0.460 8.940 8.280 0.334 0.000 0.573 97 H N 1.672 120.952 119.070 0.351 0.000 2.806 97 H HA 0.173 4.814 4.556 0.142 0.000 0.367 97 H C -2.157 173.320 175.328 0.248 0.000 1.136 97 H CA -0.342 55.832 56.048 0.210 0.000 1.178 97 H CB 2.425 32.245 29.762 0.098 0.000 1.718 97 H HN -0.225 8.336 8.280 0.588 0.072 0.540 98 H N 0.000 118.892 119.070 -0.296 0.000 2.539 98 H HA 0.000 4.488 4.556 -0.113 0.000 0.296 98 H CA 0.000 55.945 56.048 -0.172 0.000 1.023 98 H CB 0.000 29.743 29.762 -0.032 0.000 1.292 98 H HN 0.000 7.784 8.280 -0.826 0.000 0.496