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 1hma_1_A DATA FIRST_RESID 2 DATA SEQUENCE SDKPKRPLSA YMLWLNSARE SIKRENPGIK VTEVAKRGGE LWRAMKDKSE DATA SEQUENCE WEAKAAKAKD DYDRAVKEFE ANG 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 2 S HA 0.000 4.508 4.470 0.063 0.000 0.000 2 S C 0.000 174.677 174.600 0.129 0.000 0.000 2 S CA 0.000 58.249 58.200 0.081 0.000 0.000 2 S CB 0.000 63.254 63.200 0.091 0.000 0.000 3 D N 0.695 121.180 120.400 0.143 0.000 2.530 3 D HA 0.181 4.951 4.640 0.217 0.000 0.282 3 D C -0.608 175.878 176.300 0.310 0.000 1.204 3 D CA -0.644 53.478 54.000 0.204 0.000 1.093 3 D CB 1.409 42.282 40.800 0.122 0.000 1.154 3 D HN 0.067 8.501 8.370 0.107 0.000 0.593 4 K N 0.272 120.818 120.400 0.244 0.000 2.447 4 K HA -0.017 3.988 4.320 -0.524 0.000 0.281 4 K C -1.503 175.036 176.600 -0.102 0.000 1.031 4 K CA -0.783 55.449 56.287 -0.091 0.000 1.019 4 K CB 0.345 32.786 32.500 -0.098 0.000 0.918 4 K HN 0.136 8.519 8.250 0.220 0.000 0.476 5 P HA 0.091 4.522 4.420 0.018 0.000 0.276 5 P C -0.767 176.528 177.300 -0.008 0.000 1.252 5 P CA -1.101 61.987 63.100 -0.020 0.000 0.802 5 P CB 0.891 32.614 31.700 0.038 0.000 1.035 6 K N 1.013 121.427 120.400 0.024 0.000 2.165 6 K HA -0.186 4.102 4.320 -0.052 0.000 0.270 6 K C -0.099 176.433 176.600 -0.114 0.000 1.091 6 K CA 0.228 56.498 56.287 -0.029 0.000 1.019 6 K CB -1.550 30.947 32.500 -0.006 0.000 1.101 6 K HN 0.186 8.465 8.250 0.049 0.000 0.397 7 R N 3.921 124.295 120.500 -0.209 0.000 2.697 7 R HA -0.201 3.455 4.340 -1.140 0.000 0.265 7 R C -1.514 174.445 176.300 -0.569 0.000 1.009 7 R CA -0.842 54.914 56.100 -0.573 0.000 1.099 7 R CB -0.675 29.421 30.300 -0.341 0.000 0.965 7 R HN -0.403 7.780 8.270 -0.145 0.000 0.428 8 P HA 0.026 4.271 4.420 -0.291 0.000 0.275 8 P C -1.412 175.734 177.300 -0.258 0.000 1.227 8 P CA 0.009 62.848 63.100 -0.435 0.000 0.781 8 P CB 0.438 31.882 31.700 -0.427 0.000 0.906 9 L N -2.194 118.941 121.223 -0.147 0.000 2.485 9 L HA 0.422 4.696 4.340 -0.111 0.000 0.245 9 L C -1.271 175.563 176.870 -0.060 0.000 1.137 9 L CA -1.762 53.013 54.840 -0.108 0.000 0.954 9 L CB 1.493 43.481 42.059 -0.117 0.000 1.560 9 L HN -0.429 7.733 8.230 -0.112 0.000 0.403 10 S N -0.980 114.681 115.700 -0.066 0.000 2.603 10 S HA 0.140 4.602 4.470 -0.014 0.000 0.268 10 S C 0.904 175.479 174.600 -0.042 0.000 1.317 10 S CA -1.290 56.882 58.200 -0.045 0.000 1.012 10 S CB 0.887 64.049 63.200 -0.063 0.000 0.926 10 S HN -0.074 8.185 8.310 -0.085 0.000 0.539 11 A N 2.902 125.736 122.820 0.023 0.000 1.855 11 A HA -0.215 4.266 4.320 0.268 0.000 0.215 11 A C 1.263 178.701 177.584 -0.243 0.000 1.191 11 A CA 2.996 55.127 52.037 0.158 0.000 0.613 11 A CB -0.739 18.514 19.000 0.423 0.000 0.829 11 A HN 0.635 8.810 8.150 0.042 0.000 0.442 12 Y N -2.205 117.543 120.300 -0.921 0.000 2.365 12 Y HA -0.419 2.001 4.550 -3.549 0.000 0.287 12 Y C 1.365 176.845 175.900 -0.700 0.000 1.162 12 Y CA 2.601 59.686 58.100 -1.692 0.000 1.260 12 Y CB -0.560 37.086 38.460 -1.357 0.000 0.976 12 Y HN 0.098 8.135 8.280 -0.405 0.000 0.548 13 M N -2.697 116.556 119.600 -0.578 0.000 2.160 13 M HA -0.325 3.768 4.480 -0.644 0.000 0.264 13 M C 1.756 177.785 176.300 -0.453 0.000 1.073 13 M CA 3.126 58.127 55.300 -0.498 0.000 1.142 13 M CB -0.539 31.895 32.600 -0.277 0.000 1.358 13 M HN -0.877 7.015 8.290 -0.371 0.174 0.422 14 L N -2.068 118.960 121.223 -0.325 0.000 1.997 14 L HA -0.457 3.782 4.340 -0.167 0.000 0.216 14 L C 2.275 178.560 176.870 -0.975 0.000 1.074 14 L CA 2.742 57.402 54.840 -0.299 0.000 0.763 14 L CB -1.139 41.082 42.059 0.271 0.000 0.890 14 L HN -0.864 7.166 8.230 -0.211 0.073 0.434 15 W N -1.422 118.849 121.300 -1.715 0.000 2.363 15 W HA -0.314 2.842 4.660 -2.507 0.000 0.296 15 W C 1.565 177.641 176.519 -0.739 0.000 1.212 15 W CA 3.371 59.707 57.345 -1.682 0.000 1.260 15 W CB 0.010 29.002 29.460 -0.780 0.000 1.131 15 W HN -0.582 6.982 8.180 -1.027 0.000 0.530 16 L N -1.452 119.363 121.223 -0.680 0.000 2.081 16 L HA -0.495 3.274 4.340 -0.952 0.000 0.212 16 L C 2.052 178.530 176.870 -0.654 0.000 1.080 16 L CA 2.783 57.173 54.840 -0.748 0.000 0.754 16 L CB -0.817 40.868 42.059 -0.622 0.000 0.893 16 L HN -0.582 7.199 8.230 -0.583 0.099 0.433 17 N N -2.651 115.735 118.700 -0.524 0.000 2.216 17 N HA -0.249 4.312 4.740 -0.298 0.000 0.183 17 N C 2.435 177.745 175.510 -0.332 0.000 1.017 17 N CA 2.507 55.350 53.050 -0.346 0.000 0.861 17 N CB -0.336 38.016 38.487 -0.226 0.000 0.986 17 N HN -0.159 7.786 8.380 -0.537 0.113 0.428 18 S N -0.537 114.919 115.700 -0.407 0.000 2.555 18 S HA -0.121 4.295 4.470 -0.089 0.000 0.230 18 S C 0.384 174.762 174.600 -0.371 0.000 0.978 18 S CA 2.331 60.398 58.200 -0.222 0.000 0.934 18 S CB 0.177 63.437 63.200 0.099 0.000 0.766 18 S HN -0.415 7.460 8.310 -0.575 0.090 0.533 19 A N -0.451 121.969 122.820 -0.667 0.000 2.551 19 A HA 0.293 4.385 4.320 -0.380 0.000 0.252 19 A C 0.893 178.205 177.584 -0.452 0.000 1.199 19 A CA -0.318 51.338 52.037 -0.635 0.000 0.972 19 A CB 0.722 18.989 19.000 -1.222 0.000 1.153 19 A HN -0.282 7.207 8.150 -0.789 0.188 0.559 20 R N 0.341 120.604 120.500 -0.395 0.000 2.096 20 R HA -0.381 3.801 4.340 -0.264 0.000 0.235 20 R C 1.804 178.002 176.300 -0.170 0.000 1.127 20 R CA 4.246 60.189 56.100 -0.262 0.000 0.968 20 R CB -0.207 29.959 30.300 -0.225 0.000 0.861 20 R HN -0.119 7.773 8.270 -0.424 0.124 0.440 21 E N -1.431 118.680 120.200 -0.149 0.000 2.051 21 E HA -0.190 4.111 4.350 -0.081 0.000 0.189 21 E C 1.984 178.536 176.600 -0.080 0.000 0.979 21 E CA 3.057 59.400 56.400 -0.094 0.000 0.803 21 E CB -0.212 29.443 29.700 -0.074 0.000 0.761 21 E HN 0.106 8.354 8.360 -0.171 0.009 0.451 22 S N -0.671 114.974 115.700 -0.092 0.000 2.555 22 S HA -0.160 4.289 4.470 -0.035 0.000 0.230 22 S C 1.571 176.140 174.600 -0.052 0.000 0.978 22 S CA 3.026 61.192 58.200 -0.056 0.000 0.934 22 S CB -0.394 62.780 63.200 -0.044 0.000 0.766 22 S HN 0.126 8.362 8.310 -0.123 0.000 0.533 23 I N 2.891 123.408 120.570 -0.089 0.000 2.429 23 I HA -0.337 3.822 4.170 -0.019 0.000 0.247 23 I C 0.954 177.050 176.117 -0.035 0.000 1.099 23 I CA 3.045 64.309 61.300 -0.060 0.000 1.422 23 I CB 0.148 38.081 38.000 -0.113 0.000 1.112 23 I HN 0.047 8.065 8.210 -0.125 0.117 0.430 24 K N -0.594 119.777 120.400 -0.049 0.000 2.217 24 K HA -0.298 4.008 4.320 -0.024 0.000 0.202 24 K C 2.279 178.867 176.600 -0.020 0.000 1.051 24 K CA 3.285 59.553 56.287 -0.032 0.000 0.952 24 K CB -0.262 32.214 32.500 -0.041 0.000 0.736 24 K HN -0.525 7.682 8.250 -0.071 0.000 0.453 25 R N -1.800 118.687 120.500 -0.022 0.000 2.070 25 R HA -0.273 4.060 4.340 -0.012 0.000 0.227 25 R C 2.137 178.436 176.300 -0.002 0.000 1.147 25 R CA 3.127 59.220 56.100 -0.012 0.000 0.924 25 R CB -0.101 30.192 30.300 -0.013 0.000 0.827 25 R HN -0.641 7.588 8.270 -0.032 0.021 0.431 26 E N -2.434 117.768 120.200 0.004 0.000 2.209 26 E HA -0.200 4.158 4.350 0.013 0.000 0.196 26 E C 0.403 177.012 176.600 0.015 0.000 0.993 26 E CA 1.707 58.115 56.400 0.014 0.000 0.819 26 E CB 0.204 29.919 29.700 0.025 0.000 0.745 26 E HN -0.402 7.958 8.360 0.000 0.000 0.477 27 N N -1.217 117.490 118.700 0.011 0.000 2.508 27 N HA 0.284 5.035 4.740 0.018 0.000 0.285 27 N C -2.004 173.509 175.510 0.006 0.000 1.144 27 N CA -2.446 50.611 53.050 0.012 0.000 0.978 27 N CB -0.092 38.403 38.487 0.013 0.000 1.180 27 N HN -0.609 7.664 8.380 0.005 0.111 0.484 28 P HA 0.052 4.474 4.420 0.003 0.000 0.237 28 P C -0.515 176.785 177.300 0.001 0.000 1.788 28 P CA -0.145 62.958 63.100 0.004 0.000 1.061 28 P CB -1.780 29.923 31.700 0.006 0.000 1.967 29 G N 2.052 110.850 108.800 -0.003 0.000 2.337 29 G HA2 -0.499 3.454 3.960 -0.011 0.000 0.290 29 G HA3 -0.499 3.457 3.960 -0.006 0.000 0.290 29 G C -0.402 174.494 174.900 -0.005 0.000 1.003 29 G CA 0.547 45.643 45.100 -0.007 0.000 0.825 29 G HN -0.169 8.077 8.290 -0.004 0.042 0.509 30 I N -2.754 117.815 120.570 -0.002 0.000 3.115 30 I HA -0.376 3.796 4.170 0.005 0.000 0.315 30 I C -0.937 175.178 176.117 -0.002 0.000 1.211 30 I CA 1.011 62.312 61.300 0.002 0.000 1.453 30 I CB 0.876 38.882 38.000 0.009 0.000 1.307 30 I HN -0.339 7.836 8.210 -0.000 0.035 0.568 31 K N 5.935 126.335 120.400 0.001 0.000 2.180 31 K HA -0.123 4.193 4.320 -0.006 0.000 0.251 31 K C 0.392 176.989 176.600 -0.004 0.000 1.014 31 K CA 0.068 56.354 56.287 -0.003 0.000 0.913 31 K CB 0.337 32.837 32.500 -0.000 0.000 1.008 31 K HN -0.162 8.090 8.250 0.004 0.000 0.490 32 V N 0.083 119.992 119.914 -0.009 0.000 2.759 32 V HA -0.220 3.889 4.120 -0.017 0.000 0.256 32 V C 0.382 176.475 176.094 -0.002 0.000 1.080 32 V CA 3.110 65.403 62.300 -0.013 0.000 1.101 32 V CB -0.133 31.679 31.823 -0.020 0.000 0.698 32 V HN 0.351 8.535 8.190 -0.010 0.000 0.477 33 T N -2.592 111.963 114.554 0.001 0.000 2.942 33 T HA -0.141 4.214 4.350 0.007 0.000 0.265 33 T C 1.900 176.610 174.700 0.017 0.000 1.062 33 T CA 3.093 65.198 62.100 0.007 0.000 1.139 33 T CB -0.811 68.059 68.868 0.004 0.000 0.883 33 T HN -0.100 8.108 8.240 -0.001 0.032 0.468 34 E N -0.266 119.944 120.200 0.017 0.000 2.478 34 E HA 0.023 4.390 4.350 0.028 0.000 0.194 34 E C 1.665 178.289 176.600 0.039 0.000 1.045 34 E CA 1.615 58.031 56.400 0.026 0.000 0.868 34 E CB -0.465 29.247 29.700 0.020 0.000 0.885 34 E HN 0.108 8.385 8.360 0.011 0.090 0.505 35 V N 0.596 120.529 119.914 0.032 0.000 2.548 35 V HA -0.351 3.795 4.120 0.043 0.000 0.249 35 V C 0.910 177.054 176.094 0.083 0.000 1.055 35 V CA 3.496 65.819 62.300 0.038 0.000 1.065 35 V CB -0.480 31.343 31.823 0.001 0.000 0.681 35 V HN -0.369 7.658 8.190 0.020 0.175 0.462 36 A N -0.921 121.952 122.820 0.088 0.000 1.935 36 A HA -0.127 4.334 4.320 0.234 0.000 0.214 36 A C 1.114 178.798 177.584 0.166 0.000 1.178 36 A CA 2.463 54.599 52.037 0.164 0.000 0.640 36 A CB -0.332 18.743 19.000 0.126 0.000 0.825 36 A HN -0.425 7.740 8.150 0.057 0.019 0.447 37 K N -1.322 119.135 120.400 0.095 0.000 2.057 37 K HA -0.331 4.015 4.320 0.042 0.000 0.207 37 K C 2.244 178.901 176.600 0.094 0.000 1.049 37 K CA 2.864 59.191 56.287 0.066 0.000 0.931 37 K CB -0.034 32.491 32.500 0.042 0.000 0.714 37 K HN -0.505 7.789 8.250 0.074 0.000 0.440 38 R N -2.388 118.184 120.500 0.121 0.000 2.100 38 R HA -0.023 4.386 4.340 0.114 0.000 0.220 38 R C 2.108 178.560 176.300 0.253 0.000 1.091 38 R CA 1.172 57.359 56.100 0.145 0.000 0.986 38 R CB -0.079 30.294 30.300 0.122 0.000 0.888 38 R HN -0.757 7.574 8.270 0.110 0.006 0.444 39 G N -2.848 106.159 108.800 0.346 0.000 2.470 39 G HA2 -0.204 4.289 3.960 0.888 0.000 0.220 39 G HA3 -0.204 4.167 3.960 0.685 0.000 0.220 39 G C 1.042 176.324 174.900 0.636 0.000 1.121 39 G CA 1.762 47.272 45.100 0.683 0.000 0.766 39 G HN -0.122 8.257 8.290 0.267 0.071 0.553 40 G N 0.476 109.477 108.800 0.336 0.000 2.511 40 G HA2 -0.189 3.702 3.960 -0.114 0.000 0.217 40 G HA3 -0.189 3.699 3.960 -0.119 0.000 0.217 40 G C 0.564 175.492 174.900 0.047 0.000 1.133 40 G CA 0.937 46.053 45.100 0.026 0.000 0.792 40 G HN -0.240 8.174 8.290 0.274 0.041 0.539 41 E N 2.260 122.507 120.200 0.079 0.000 2.046 41 E HA -0.242 4.116 4.350 0.012 0.000 0.190 41 E C 1.918 178.518 176.600 0.000 0.000 0.982 41 E CA 2.246 58.670 56.400 0.039 0.000 0.800 41 E CB -0.454 29.282 29.700 0.060 0.000 0.756 41 E HN -0.452 7.839 8.360 0.132 0.148 0.449 42 L N -1.081 120.163 121.223 0.036 0.000 2.093 42 L HA -0.309 4.034 4.340 0.006 0.000 0.208 42 L C 1.900 178.505 176.870 -0.443 0.000 1.085 42 L CA 2.443 57.264 54.840 -0.032 0.000 0.755 42 L CB -0.271 41.997 42.059 0.347 0.000 0.904 42 L HN -0.763 7.556 8.230 0.149 0.000 0.435 43 W N -1.572 119.122 121.300 -1.010 0.000 2.318 43 W HA -0.391 3.149 4.660 -1.868 0.000 0.313 43 W C 1.153 177.378 176.519 -0.490 0.000 1.221 43 W CA 3.375 60.046 57.345 -1.123 0.000 1.266 43 W CB -0.167 28.950 29.460 -0.572 0.000 1.150 43 W HN -0.470 7.409 8.180 -0.502 0.000 0.496 44 R N -2.502 117.815 120.500 -0.305 0.000 2.317 44 R HA -0.000 4.046 4.340 -0.490 0.000 0.208 44 R C 0.103 176.269 176.300 -0.223 0.000 0.914 44 R CA 0.946 56.872 56.100 -0.291 0.000 1.060 44 R CB 0.278 30.540 30.300 -0.063 0.000 1.015 44 R HN -0.720 7.508 8.270 -0.070 0.000 0.498 45 A N -1.656 121.043 122.820 -0.202 0.000 2.390 45 A HA 0.064 4.324 4.320 -0.101 0.000 0.232 45 A C 0.231 177.743 177.584 -0.119 0.000 1.233 45 A CA 0.218 52.184 52.037 -0.118 0.000 0.907 45 A CB 0.857 19.825 19.000 -0.054 0.000 0.967 45 A HN -0.600 7.192 8.150 -0.237 0.215 0.512 46 M N -2.159 117.325 119.600 -0.193 0.000 2.004 46 M HA -0.054 4.403 4.480 -0.039 0.000 0.191 46 M C 0.862 177.084 176.300 -0.129 0.000 1.430 46 M CA 1.613 56.841 55.300 -0.121 0.000 1.214 46 M CB 0.033 32.555 32.600 -0.131 0.000 0.848 46 M HN -0.413 7.640 8.290 -0.314 0.049 0.548 47 K N -2.464 117.845 120.400 -0.153 0.000 2.323 47 K HA 0.121 4.378 4.320 -0.105 0.000 0.232 47 K C -0.144 176.339 176.600 -0.196 0.000 1.068 47 K CA 0.053 56.259 56.287 -0.135 0.000 0.892 47 K CB 1.158 33.599 32.500 -0.098 0.000 1.207 47 K HN 0.135 8.286 8.250 -0.165 0.000 0.456 48 D N -2.784 117.470 120.400 -0.243 0.000 2.838 48 D HA 0.197 4.660 4.640 -0.294 0.000 0.334 48 D C -1.780 174.306 176.300 -0.357 0.000 1.315 48 D CA -0.539 53.301 54.000 -0.267 0.000 0.917 48 D CB 2.750 43.459 40.800 -0.151 0.000 1.435 48 D HN -0.236 8.000 8.370 -0.224 0.000 0.517 49 K N -1.535 118.732 120.400 -0.222 0.000 2.370 49 K HA 0.094 4.301 4.320 -0.188 0.000 0.194 49 K C 1.483 178.156 176.600 0.122 0.000 1.070 49 K CA 1.262 57.525 56.287 -0.041 0.000 0.998 49 K CB 0.873 33.520 32.500 0.245 0.000 0.911 49 K HN 0.080 8.247 8.250 -0.139 0.000 0.533 50 S N -0.218 115.500 115.700 0.030 0.000 2.423 50 S HA -0.453 4.059 4.470 0.070 0.000 0.238 50 S C 1.456 176.053 174.600 -0.006 0.000 1.028 50 S CA 3.374 61.592 58.200 0.029 0.000 1.000 50 S CB -0.473 62.720 63.200 -0.012 0.000 0.797 50 S HN 0.033 8.334 8.310 -0.016 0.000 0.487 51 E N 1.594 121.735 120.200 -0.097 0.000 2.001 51 E HA -0.321 3.892 4.350 -0.228 0.000 0.195 51 E C 2.242 178.707 176.600 -0.225 0.000 1.002 51 E CA 3.075 59.308 56.400 -0.279 0.000 0.819 51 E CB -0.491 28.876 29.700 -0.554 0.000 0.769 51 E HN 0.159 8.415 8.360 -0.105 0.042 0.454 52 W N -0.947 120.448 121.300 0.158 0.000 2.380 52 W HA -0.260 4.502 4.660 0.171 0.000 0.317 52 W C 2.370 178.999 176.519 0.183 0.000 1.196 52 W CA 2.476 59.955 57.345 0.223 0.000 1.307 52 W CB -0.410 29.306 29.460 0.427 0.000 1.157 52 W HN -0.743 7.359 8.180 -0.129 0.000 0.483 53 E N -1.314 119.172 120.200 0.476 0.000 2.119 53 E HA -0.611 3.908 4.350 0.282 0.000 0.221 53 E C 2.543 179.250 176.600 0.178 0.000 1.062 53 E CA 3.265 59.839 56.400 0.290 0.000 0.894 53 E CB -0.534 29.315 29.700 0.248 0.000 0.785 53 E HN -0.156 8.581 8.360 0.629 0.000 0.472 54 A N -2.177 120.719 122.820 0.126 0.000 1.908 54 A HA -0.272 4.090 4.320 0.071 0.000 0.218 54 A C 1.662 179.292 177.584 0.077 0.000 1.181 54 A CA 2.897 54.979 52.037 0.075 0.000 0.627 54 A CB -0.758 18.263 19.000 0.035 0.000 0.818 54 A HN -0.532 7.691 8.150 0.121 0.000 0.445 55 K N -1.234 119.220 120.400 0.091 0.000 2.113 55 K HA -0.371 3.981 4.320 0.053 0.000 0.208 55 K C 1.780 178.446 176.600 0.111 0.000 1.047 55 K CA 2.897 59.240 56.287 0.093 0.000 0.928 55 K CB -0.108 32.470 32.500 0.129 0.000 0.716 55 K HN -0.608 7.617 8.250 0.095 0.082 0.446 56 A N -2.564 120.338 122.820 0.136 0.000 1.908 56 A HA -0.340 4.028 4.320 0.079 0.000 0.218 56 A C 1.365 178.987 177.584 0.063 0.000 1.181 56 A CA 3.026 55.118 52.037 0.092 0.000 0.627 56 A CB -0.883 18.173 19.000 0.093 0.000 0.818 56 A HN 0.130 8.266 8.150 0.174 0.118 0.445 57 A N -1.074 121.787 122.820 0.068 0.000 1.873 57 A HA -0.396 3.958 4.320 0.057 0.000 0.218 57 A C 2.036 179.656 177.584 0.059 0.000 1.193 57 A CA 3.132 55.204 52.037 0.058 0.000 0.629 57 A CB -1.087 17.945 19.000 0.054 0.000 0.826 57 A HN -0.484 7.630 8.150 0.080 0.084 0.447 58 K N -1.314 119.119 120.400 0.055 0.000 2.015 58 K HA -0.440 3.909 4.320 0.049 0.000 0.216 58 K C 2.000 178.639 176.600 0.065 0.000 1.052 58 K CA 3.205 59.524 56.287 0.053 0.000 0.937 58 K CB -0.092 32.435 32.500 0.045 0.000 0.719 58 K HN -0.718 7.566 8.250 0.055 0.000 0.446 59 A N -2.643 120.214 122.820 0.061 0.000 1.948 59 A HA -0.359 4.007 4.320 0.077 0.000 0.220 59 A C 1.821 179.475 177.584 0.117 0.000 1.177 59 A CA 3.046 55.123 52.037 0.066 0.000 0.636 59 A CB -0.717 18.291 19.000 0.013 0.000 0.815 59 A HN -0.504 7.680 8.150 0.058 0.000 0.449 60 K N -1.610 118.850 120.400 0.099 0.000 2.001 60 K HA -0.441 4.018 4.320 0.232 0.000 0.214 60 K C 1.707 178.415 176.600 0.180 0.000 1.050 60 K CA 3.864 60.249 56.287 0.163 0.000 0.934 60 K CB -0.185 32.377 32.500 0.104 0.000 0.718 60 K HN -0.365 7.804 8.250 0.067 0.122 0.443 61 D N -1.842 118.624 120.400 0.110 0.000 2.092 61 D HA -0.273 4.409 4.640 0.070 0.000 0.193 61 D C 2.248 178.596 176.300 0.080 0.000 0.994 61 D CA 3.213 57.261 54.000 0.079 0.000 0.828 61 D CB -0.253 40.580 40.800 0.056 0.000 0.963 61 D HN -0.471 7.954 8.370 0.090 0.000 0.450 62 D N -1.494 118.961 120.400 0.092 0.000 2.371 62 D HA -0.164 4.509 4.640 0.056 0.000 0.221 62 D C 2.132 178.505 176.300 0.121 0.000 0.986 62 D CA 2.226 56.276 54.000 0.083 0.000 0.899 62 D CB -0.022 40.823 40.800 0.076 0.000 0.902 62 D HN -0.155 8.270 8.370 0.092 0.000 0.530 63 Y N 1.099 121.402 120.300 0.004 0.000 2.396 63 Y HA -0.080 4.458 4.550 -0.019 0.000 0.292 63 Y C 0.651 176.551 175.900 0.001 0.000 1.128 63 Y CA 2.549 60.644 58.100 -0.009 0.000 1.194 63 Y CB 1.431 39.882 38.460 -0.016 0.000 1.124 63 Y HN -0.266 7.931 8.280 0.232 0.223 0.543 64 D N -0.050 120.237 120.400 -0.189 0.000 2.149 64 D HA -0.243 4.098 4.640 -0.498 0.000 0.201 64 D C 2.335 178.533 176.300 -0.169 0.000 0.972 64 D CA 3.943 57.782 54.000 -0.267 0.000 0.835 64 D CB 0.265 41.023 40.800 -0.070 0.000 0.966 64 D HN 0.129 8.533 8.370 0.057 0.000 0.476 65 R N -1.673 118.779 120.500 -0.081 0.000 2.093 65 R HA -0.153 4.163 4.340 -0.040 0.000 0.224 65 R C 1.509 177.788 176.300 -0.036 0.000 1.101 65 R CA 2.813 58.889 56.100 -0.041 0.000 0.979 65 R CB 0.231 30.526 30.300 -0.007 0.000 0.877 65 R HN -0.595 7.635 8.270 -0.044 0.013 0.441 66 A N -1.533 121.265 122.820 -0.035 0.000 1.898 66 A HA -0.054 4.279 4.320 0.022 0.000 0.214 66 A C 1.971 179.561 177.584 0.010 0.000 1.183 66 A CA 2.672 54.712 52.037 0.004 0.000 0.622 66 A CB -0.607 18.413 19.000 0.033 0.000 0.824 66 A HN -0.641 7.486 8.150 -0.039 0.000 0.444 67 V N -2.914 116.939 119.914 -0.100 0.000 2.370 67 V HA -0.595 3.569 4.120 0.073 0.000 0.252 67 V C 1.101 177.270 176.094 0.125 0.000 1.068 67 V CA 2.825 65.105 62.300 -0.033 0.000 1.061 67 V CB -1.535 30.081 31.823 -0.345 0.000 0.656 67 V HN -0.137 7.814 8.190 -0.222 0.106 0.455 68 K N -0.044 120.363 120.400 0.011 0.000 2.020 68 K HA -0.481 3.851 4.320 0.021 0.000 0.212 68 K C 1.951 178.574 176.600 0.039 0.000 1.050 68 K CA 3.917 60.216 56.287 0.020 0.000 0.929 68 K CB -0.552 31.942 32.500 -0.010 0.000 0.714 68 K HN -0.474 7.733 8.250 -0.058 0.008 0.443 69 E N -1.971 118.259 120.200 0.050 0.000 2.085 69 E HA -0.308 4.050 4.350 0.013 0.000 0.194 69 E C 2.509 179.144 176.600 0.059 0.000 0.994 69 E CA 2.633 59.060 56.400 0.044 0.000 0.801 69 E CB -0.198 29.534 29.700 0.053 0.000 0.743 69 E HN -0.501 7.806 8.360 0.042 0.078 0.453 70 F N -0.838 119.098 119.950 -0.023 0.000 2.293 70 F HA -0.128 4.398 4.527 -0.003 0.000 0.300 70 F C 0.960 176.752 175.800 -0.014 0.000 1.086 70 F CA 2.454 60.447 58.000 -0.012 0.000 1.375 70 F CB 0.600 39.596 39.000 -0.008 0.000 1.045 70 F HN -0.299 8.058 8.300 0.261 0.100 0.516 71 E N -2.904 117.184 120.200 -0.187 0.000 2.452 71 E HA 0.008 4.012 4.350 -0.576 0.000 0.197 71 E C -0.104 176.380 176.600 -0.193 0.000 1.022 71 E CA 0.487 56.724 56.400 -0.271 0.000 0.890 71 E CB 0.549 30.244 29.700 -0.007 0.000 0.918 71 E HN 0.107 8.251 8.360 0.066 0.256 0.496 72 A N 0.160 122.899 122.820 -0.135 0.000 2.503 72 A HA 0.023 4.296 4.320 -0.079 0.000 0.263 72 A C -0.707 176.812 177.584 -0.108 0.000 1.360 72 A CA 0.914 52.897 52.037 -0.091 0.000 0.969 72 A CB -1.177 17.794 19.000 -0.049 0.000 1.000 72 A HN -0.283 7.620 8.150 -0.107 0.182 0.530 73 N N -1.943 116.656 118.700 -0.168 0.000 2.275 73 N HA 0.026 4.706 4.740 -0.099 0.000 0.236 73 N C 0.650 176.086 175.510 -0.125 0.000 1.154 73 N CA -0.971 51.992 53.050 -0.144 0.000 0.866 73 N CB -0.526 37.847 38.487 -0.189 0.000 1.093 73 N HN -0.167 7.957 8.380 -0.236 0.114 0.515 74 G N 0.000 108.733 108.800 -0.111 0.000 5.446 74 G HA2 0.000 nan 3.960 nan 0.000 0.244 74 G HA3 0.000 3.918 3.960 -0.069 0.000 0.244 74 G CA 0.000 45.050 45.100 -0.084 0.000 0.502 74 G HN 0.000 8.151 8.290 -0.112 0.072 0.925