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 2dzr_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLRE QVQDLFNKKY GEALGIKYPV QVPYKRIKSN PGSVIIEGLP DATA SEQUENCE PGIPFRKPCT FGSQNLERIL AVADKIKFTV TRPFQGLIPK PDESGPSSG 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 3.987 3.960 0.044 0.000 0.244 1 G C 0.000 174.913 174.900 0.022 0.000 0.946 1 G CA 0.000 45.118 45.100 0.030 0.000 0.502 2 S N 0.531 116.242 115.700 0.017 0.000 2.722 2 S HA 0.834 5.311 4.470 0.011 0.000 0.292 2 S C -0.709 173.898 174.600 0.013 0.000 1.135 2 S CA -0.637 57.571 58.200 0.012 0.000 1.003 2 S CB 1.307 64.512 63.200 0.009 0.000 1.067 2 S HN 0.427 8.747 8.310 0.017 0.000 0.546 3 S N -0.447 115.259 115.700 0.008 0.000 2.596 3 S HA 0.516 4.992 4.470 0.010 0.000 0.270 3 S C -2.106 172.497 174.600 0.004 0.000 1.155 3 S CA 0.633 58.837 58.200 0.007 0.000 0.827 3 S CB 1.393 64.596 63.200 0.005 0.000 1.130 3 S HN 0.328 8.642 8.310 0.006 0.000 0.467 4 G N 1.138 109.940 108.800 0.003 0.000 2.716 4 G HA2 0.137 4.097 3.960 -0.001 0.000 0.299 4 G HA3 0.137 4.099 3.960 0.002 0.000 0.299 4 G C -2.505 172.396 174.900 0.001 0.000 1.450 4 G CA 0.733 45.834 45.100 0.001 0.000 0.968 4 G HN 0.108 8.401 8.290 0.005 0.000 0.566 5 S N 0.119 115.819 115.700 -0.001 0.000 2.599 5 S HA 0.284 4.755 4.470 0.002 0.000 0.287 5 S C -1.739 172.860 174.600 -0.001 0.000 1.105 5 S CA -0.804 57.395 58.200 -0.002 0.000 0.899 5 S CB 1.238 64.434 63.200 -0.007 0.000 1.100 5 S HN -0.211 8.097 8.310 -0.003 0.000 0.482 6 S N 2.789 118.489 115.700 0.000 0.000 2.413 6 S HA 0.151 4.620 4.470 -0.000 0.000 0.170 6 S C -1.615 172.986 174.600 0.002 0.000 1.294 6 S CA 0.403 58.604 58.200 0.001 0.000 1.201 6 S CB 0.527 63.728 63.200 0.002 0.000 1.328 6 S HN 0.395 8.706 8.310 0.001 0.000 0.418 7 G N 3.476 112.276 108.800 0.000 0.000 2.653 7 G HA2 -0.065 3.897 3.960 0.003 0.000 0.656 7 G HA3 -0.065 3.898 3.960 0.004 0.000 0.656 7 G C -0.667 174.234 174.900 0.001 0.000 1.419 7 G CA -0.538 44.563 45.100 0.002 0.000 0.862 7 G HN -0.397 7.892 8.290 -0.002 0.000 0.639 8 L N 2.432 123.657 121.223 0.004 0.000 1.957 8 L HA -0.562 3.777 4.340 -0.003 0.000 0.228 8 L C 1.707 178.579 176.870 0.004 0.000 1.086 8 L CA 3.282 58.125 54.840 0.004 0.000 0.796 8 L CB -0.266 41.802 42.059 0.015 0.000 0.900 8 L HN 0.351 8.584 8.230 0.006 0.000 0.439 9 R N -2.450 118.060 120.500 0.017 0.000 2.159 9 R HA -0.474 3.887 4.340 0.035 0.000 0.249 9 R C 1.952 178.256 176.300 0.006 0.000 1.136 9 R CA 3.848 59.960 56.100 0.019 0.000 0.951 9 R CB -0.596 29.713 30.300 0.016 0.000 0.876 9 R HN 0.157 8.439 8.270 0.020 0.000 0.440 10 E N -1.505 118.697 120.200 0.004 0.000 2.070 10 E HA -0.361 3.997 4.350 0.013 0.000 0.197 10 E C 2.647 179.242 176.600 -0.009 0.000 1.004 10 E CA 3.251 59.653 56.400 0.004 0.000 0.805 10 E CB -0.789 28.914 29.700 0.005 0.000 0.744 10 E HN 0.024 8.331 8.360 0.005 0.057 0.451 11 Q N -1.421 118.366 119.800 -0.021 0.000 2.045 11 Q HA -0.373 3.947 4.340 -0.034 0.000 0.206 11 Q C 2.687 178.635 176.000 -0.086 0.000 0.991 11 Q CA 3.417 59.194 55.803 -0.042 0.000 0.851 11 Q CB 0.108 28.823 28.738 -0.040 0.000 0.911 11 Q HN 0.294 8.364 8.270 -0.014 0.191 0.418 12 V N 0.171 120.021 119.914 -0.106 0.000 2.244 12 V HA -0.508 3.392 4.120 -0.367 0.000 0.244 12 V C 2.041 178.032 176.094 -0.173 0.000 1.042 12 V CA 4.336 66.491 62.300 -0.242 0.000 1.006 12 V CB -0.934 30.780 31.823 -0.182 0.000 0.641 12 V HN -0.007 8.145 8.190 -0.063 0.000 0.446 13 Q N -1.698 118.095 119.800 -0.011 0.000 2.290 13 Q HA -0.483 3.964 4.340 0.178 0.000 0.211 13 Q C 1.282 177.352 176.000 0.116 0.000 0.991 13 Q CA 3.388 59.247 55.803 0.093 0.000 0.893 13 Q CB -0.289 28.486 28.738 0.061 0.000 0.913 13 Q HN 0.644 8.788 8.270 -0.006 0.123 0.428 14 D N -2.638 117.778 120.400 0.026 0.000 2.259 14 D HA -0.041 4.635 4.640 0.061 0.000 0.216 14 D C 1.915 178.203 176.300 -0.020 0.000 0.961 14 D CA 1.414 55.426 54.000 0.021 0.000 0.878 14 D CB 0.882 41.680 40.800 -0.002 0.000 1.009 14 D HN -0.617 7.590 8.370 -0.019 0.152 0.490 15 L N 1.553 122.709 121.223 -0.110 0.000 1.941 15 L HA -0.439 3.828 4.340 -0.123 0.000 0.224 15 L C 1.448 178.244 176.870 -0.123 0.000 1.081 15 L CA 3.692 58.424 54.840 -0.179 0.000 0.784 15 L CB -0.383 41.477 42.059 -0.332 0.000 0.894 15 L HN 0.217 8.164 8.230 -0.139 0.199 0.436 16 F N -3.896 116.051 119.950 -0.005 0.000 2.225 16 F HA -0.436 3.827 4.527 -0.438 0.000 0.302 16 F C 2.323 177.996 175.800 -0.212 0.000 1.068 16 F CA 2.522 60.456 58.000 -0.109 0.000 1.327 16 F CB -1.403 37.791 39.000 0.323 0.000 1.043 16 F HN -0.272 7.739 8.300 -0.481 0.000 0.506 17 N N -1.106 117.664 118.700 0.117 0.000 2.083 17 N HA -0.203 4.530 4.740 -0.011 0.000 0.190 17 N C 1.916 177.429 175.510 0.006 0.000 1.047 17 N CA 2.608 55.679 53.050 0.036 0.000 0.845 17 N CB -0.222 38.294 38.487 0.050 0.000 1.025 17 N HN -0.842 7.469 8.380 0.136 0.151 0.428 18 K N 0.704 121.095 120.400 -0.015 0.000 2.034 18 K HA -0.446 3.871 4.320 -0.006 0.000 0.214 18 K C 2.652 179.212 176.600 -0.067 0.000 1.051 18 K CA 3.169 59.438 56.287 -0.029 0.000 0.931 18 K CB -0.017 32.462 32.500 -0.036 0.000 0.715 18 K HN 0.431 8.556 8.250 -0.012 0.118 0.446 19 K N -2.186 118.135 120.400 -0.133 0.000 2.059 19 K HA -0.307 4.118 4.320 -0.145 -0.191 0.212 19 K C 2.555 179.030 176.600 -0.208 0.000 1.050 19 K CA 3.088 59.249 56.287 -0.210 0.000 0.927 19 K CB -0.725 31.569 32.500 -0.344 0.000 0.714 19 K HN 0.275 8.336 8.250 -0.137 0.106 0.447 20 Y N -0.437 119.638 120.300 -0.376 0.000 2.029 20 Y HA -0.461 3.949 4.550 -0.233 0.000 0.269 20 Y C 1.670 177.461 175.900 -0.181 0.000 1.201 20 Y CA 3.326 61.282 58.100 -0.241 0.000 1.115 20 Y CB -0.627 37.746 38.460 -0.146 0.000 0.945 20 Y HN -0.690 7.424 8.280 -0.147 0.077 0.497 21 G N -3.787 104.994 108.800 -0.032 0.000 2.545 21 G HA2 -0.497 3.345 3.960 -0.197 0.000 0.222 21 G HA3 -0.497 3.362 3.960 -0.167 0.000 0.222 21 G C 1.445 176.198 174.900 -0.245 0.000 1.126 21 G CA 2.239 47.236 45.100 -0.172 0.000 0.754 21 G HN -0.133 8.193 8.290 0.060 0.000 0.583 22 E N 2.473 122.556 120.200 -0.196 0.000 2.028 22 E HA -0.355 3.891 4.350 -0.173 0.000 0.190 22 E C 2.423 178.887 176.600 -0.227 0.000 0.984 22 E CA 2.102 58.395 56.400 -0.178 0.000 0.800 22 E CB -0.035 29.594 29.700 -0.119 0.000 0.758 22 E HN 0.160 8.292 8.360 -0.161 0.132 0.448 23 A N -1.150 121.527 122.820 -0.239 0.000 1.971 23 A HA -0.274 3.946 4.320 -0.167 0.000 0.222 23 A C 1.672 179.004 177.584 -0.420 0.000 1.182 23 A CA 2.743 54.626 52.037 -0.258 0.000 0.649 23 A CB -0.320 18.548 19.000 -0.220 0.000 0.818 23 A HN -0.398 7.566 8.150 -0.222 0.053 0.458 24 L N -7.417 113.516 121.223 -0.484 0.000 2.249 24 L HA -0.142 3.822 4.340 -0.627 0.000 0.207 24 L C 0.234 176.773 176.870 -0.552 0.000 1.090 24 L CA 0.609 55.123 54.840 -0.543 0.000 0.802 24 L CB 0.738 42.526 42.059 -0.452 0.000 0.947 24 L HN -0.292 7.570 8.230 -0.454 0.096 0.453 25 G N -3.155 105.412 108.800 -0.389 0.000 2.253 25 G HA2 -0.382 3.509 3.960 -0.192 0.000 0.209 25 G HA3 -0.382 3.428 3.960 -0.250 0.000 0.209 25 G C -0.312 174.444 174.900 -0.240 0.000 0.997 25 G CA -0.270 44.672 45.100 -0.263 0.000 0.640 25 G HN -0.189 7.666 8.290 -0.345 0.228 0.496 26 I N -0.329 120.037 120.570 -0.339 0.000 3.366 26 I HA -0.344 3.561 4.170 -0.442 0.000 0.283 26 I C -0.412 175.438 176.117 -0.446 0.000 1.290 26 I CA 1.297 62.279 61.300 -0.530 0.000 1.353 26 I CB 0.703 38.173 38.000 -0.883 0.000 1.343 26 I HN -0.301 7.632 8.210 -0.355 0.064 0.607 27 K N -0.040 120.055 120.400 -0.508 0.000 2.350 27 K HA -0.014 4.205 4.320 -0.169 0.000 0.196 27 K C -0.722 175.786 176.600 -0.154 0.000 1.084 27 K CA 0.410 56.567 56.287 -0.217 0.000 0.967 27 K CB 0.919 33.384 32.500 -0.058 0.000 0.950 27 K HN 0.226 8.029 8.250 -0.745 0.000 0.512 28 Y N -4.705 115.591 120.300 -0.006 0.000 2.326 28 Y HA 0.356 4.903 4.550 -0.003 0.000 0.324 28 Y C -2.499 173.403 175.900 0.002 0.000 1.291 28 Y CA -5.536 52.563 58.100 -0.002 0.000 1.348 28 Y CB -1.002 37.458 38.460 -0.000 0.000 1.294 28 Y HN -0.780 6.910 8.280 -0.983 0.000 0.525 29 P HA -0.009 4.452 4.420 0.068 0.000 0.276 29 P C -1.313 176.103 177.300 0.193 0.000 1.264 29 P CA -0.074 63.102 63.100 0.126 0.000 0.769 29 P CB 0.031 31.778 31.700 0.079 0.000 0.840 30 V N 4.550 124.561 119.914 0.161 0.000 2.850 30 V HA 0.232 4.471 4.120 0.199 0.000 0.315 30 V C -1.193 174.910 176.094 0.015 0.000 1.064 30 V CA -2.072 60.335 62.300 0.179 0.000 0.979 30 V CB 2.736 34.731 31.823 0.287 0.000 1.039 30 V HN -0.179 8.079 8.190 0.114 0.000 0.452 31 Q N 1.886 121.632 119.800 -0.091 0.000 2.230 31 Q HA -0.017 4.314 4.340 -0.246 -0.138 0.248 31 Q C -1.088 174.508 176.000 -0.673 0.000 0.915 31 Q CA -1.119 54.508 55.803 -0.293 0.000 0.900 31 Q CB 1.204 29.803 28.738 -0.232 0.000 1.229 31 Q HN -0.065 8.187 8.270 -0.029 0.000 0.439 32 V N 3.383 122.771 119.914 -0.876 0.000 2.509 32 V HA 0.335 3.403 4.120 -1.755 0.000 0.284 32 V C -1.345 174.196 176.094 -0.921 0.000 1.047 32 V CA -2.326 59.310 62.300 -1.108 0.000 0.952 32 V CB 1.349 32.825 31.823 -0.579 0.000 0.988 32 V HN 0.087 8.013 8.190 -0.764 -0.194 0.469 33 P HA 0.193 4.455 4.420 -0.264 0.000 0.241 33 P C -0.446 176.823 177.300 -0.052 0.000 1.760 33 P CA -0.552 62.416 63.100 -0.220 0.000 1.081 33 P CB -1.595 30.078 31.700 -0.045 0.000 1.975 34 Y N 3.345 123.628 120.300 -0.029 0.000 2.097 34 Y HA -0.577 3.972 4.550 -0.002 0.000 0.282 34 Y C 2.192 178.082 175.900 -0.016 0.000 1.152 34 Y CA 3.299 61.390 58.100 -0.016 0.000 1.136 34 Y CB -1.176 37.271 38.460 -0.022 0.000 0.975 34 Y HN 0.095 7.998 8.280 -0.570 0.035 0.498 35 K N -0.864 119.625 120.400 0.148 0.000 1.988 35 K HA -0.406 3.955 4.320 0.069 0.000 0.221 35 K C 2.243 178.874 176.600 0.053 0.000 1.053 35 K CA 3.519 59.851 56.287 0.074 0.000 0.959 35 K CB -0.552 31.975 32.500 0.045 0.000 0.728 35 K HN 0.221 8.551 8.250 0.134 0.000 0.447 36 R N -2.991 117.536 120.500 0.045 0.000 2.139 36 R HA -0.290 4.070 4.340 0.033 0.000 0.243 36 R C 2.877 179.211 176.300 0.056 0.000 1.145 36 R CA 2.921 59.047 56.100 0.044 0.000 0.976 36 R CB -0.612 29.715 30.300 0.044 0.000 0.866 36 R HN 0.237 8.528 8.270 0.035 0.000 0.449 37 I N -0.124 120.495 120.570 0.083 0.000 2.546 37 I HA -0.273 4.092 4.170 0.103 -0.133 0.255 37 I C 1.774 177.907 176.117 0.026 0.000 1.163 37 I CA 3.516 64.874 61.300 0.096 0.000 1.457 37 I CB -0.277 37.827 38.000 0.174 0.000 1.092 37 I HN 0.456 8.503 8.210 0.097 0.221 0.434 38 K N -0.407 120.004 120.400 0.020 0.000 2.029 38 K HA -0.175 4.105 4.320 -0.067 0.000 0.205 38 K C 1.803 178.389 176.600 -0.023 0.000 1.042 38 K CA 2.605 58.877 56.287 -0.025 0.000 0.949 38 K CB -0.026 32.464 32.500 -0.018 0.000 0.740 38 K HN 0.228 8.255 8.250 0.048 0.252 0.442 39 S N -2.100 113.598 115.700 -0.002 0.000 2.368 39 S HA -0.171 4.293 4.470 -0.010 0.000 0.225 39 S C 0.103 174.702 174.600 -0.002 0.000 1.030 39 S CA 2.687 60.885 58.200 -0.003 0.000 0.999 39 S CB 0.814 64.017 63.200 0.006 0.000 0.844 39 S HN 0.188 8.398 8.310 0.011 0.107 0.459 40 N N -0.801 117.904 118.700 0.009 0.000 2.483 40 N HA 0.400 5.144 4.740 0.006 0.000 0.267 40 N C -2.262 173.260 175.510 0.021 0.000 0.998 40 N CA -3.084 49.975 53.050 0.015 0.000 0.918 40 N CB 2.209 40.712 38.487 0.027 0.000 1.215 40 N HN -0.162 8.101 8.380 0.018 0.128 0.500 41 P HA 0.100 4.649 4.420 -0.008 -0.134 0.225 41 P C 0.327 177.670 177.300 0.072 0.000 1.156 41 P CA 0.609 63.712 63.100 0.005 0.000 0.787 41 P CB 0.404 32.080 31.700 -0.040 0.000 0.802 42 G N -2.190 106.643 108.800 0.054 0.000 3.574 42 G HA2 0.046 4.049 3.960 0.071 0.000 0.262 42 G HA3 0.046 4.032 3.960 0.043 0.000 0.262 42 G C -1.098 173.841 174.900 0.064 0.000 1.231 42 G CA -0.710 44.425 45.100 0.059 0.000 1.608 42 G HN 0.121 8.473 8.290 0.035 -0.040 0.628 43 S N -0.612 115.142 115.700 0.091 0.000 2.783 43 S HA 0.076 4.590 4.470 0.074 0.000 0.205 43 S C -1.032 173.622 174.600 0.091 0.000 0.910 43 S CA 1.446 59.702 58.200 0.094 0.000 0.861 43 S CB 2.028 65.297 63.200 0.115 0.000 0.830 43 S HN -0.474 7.813 8.310 0.121 0.096 0.630 44 V N 0.870 120.851 119.914 0.111 0.000 2.483 44 V HA 0.604 4.955 4.120 -0.006 -0.235 0.297 44 V C -1.006 174.953 176.094 -0.226 0.000 1.027 44 V CA -1.578 60.724 62.300 0.003 0.000 0.855 44 V CB 2.771 34.666 31.823 0.119 0.000 0.995 44 V HN -0.407 7.891 8.190 0.179 0.000 0.424 45 I N 7.277 127.664 120.570 -0.305 0.000 2.395 45 I HA 0.096 3.962 4.170 -0.506 0.000 0.289 45 I C -1.109 174.496 176.117 -0.852 0.000 1.023 45 I CA -0.591 60.420 61.300 -0.482 0.000 1.350 45 I CB 1.158 39.044 38.000 -0.191 0.000 1.409 45 I HN -0.285 7.814 8.210 -0.185 0.000 0.507 46 I N 6.960 126.728 120.570 -1.337 0.000 2.389 46 I HA 0.304 4.141 4.170 -0.871 -0.190 0.288 46 I C -1.211 174.633 176.117 -0.454 0.000 0.999 46 I CA -1.113 59.526 61.300 -1.102 0.000 1.129 46 I CB 1.729 38.755 38.000 -1.625 0.000 1.288 46 I HN 0.291 7.519 8.210 -1.636 0.000 0.444 47 E N 5.172 125.246 120.200 -0.211 0.000 2.416 47 E HA 0.273 4.593 4.350 -0.051 0.000 0.273 47 E C -0.469 176.138 176.600 0.012 0.000 0.935 47 E CA -1.593 54.767 56.400 -0.066 0.000 0.784 47 E CB 4.499 34.169 29.700 -0.051 0.000 1.301 47 E HN 0.344 8.496 8.360 -0.169 0.107 0.454 48 G N -1.222 107.595 108.800 0.029 0.000 2.217 48 G HA2 -0.374 3.608 3.960 0.036 0.000 0.246 48 G HA3 -0.374 3.724 3.960 0.060 -0.103 0.246 48 G C -1.211 173.728 174.900 0.065 0.000 0.990 48 G CA 0.499 45.628 45.100 0.049 0.000 0.627 48 G HN 0.430 8.732 8.290 0.020 0.000 0.522 49 L N -0.378 120.893 121.223 0.080 0.000 2.498 49 L HA -0.148 4.272 4.340 0.134 0.000 0.293 49 L C -1.282 175.617 176.870 0.049 0.000 1.271 49 L CA -0.828 54.070 54.840 0.097 0.000 0.831 49 L CB -0.186 41.943 42.059 0.117 0.000 1.091 49 L HN -0.204 7.988 8.230 0.068 0.079 0.535 50 P HA 0.280 4.705 4.420 0.009 0.000 0.274 50 P C -2.202 175.088 177.300 -0.016 0.000 1.256 50 P CA -2.053 61.048 63.100 0.002 0.000 0.795 50 P CB -0.934 30.759 31.700 -0.012 0.000 1.038 51 P HA -0.045 4.365 4.420 -0.016 0.000 0.282 51 P C 0.266 177.542 177.300 -0.041 0.000 1.274 51 P CA 0.458 63.545 63.100 -0.021 0.000 0.770 51 P CB -0.374 31.318 31.700 -0.013 0.000 0.867 52 G N 2.782 111.554 108.800 -0.046 0.000 2.195 52 G HA2 -0.187 3.747 3.960 -0.044 0.000 0.224 52 G HA3 -0.187 3.736 3.960 -0.061 0.000 0.224 52 G C -0.464 174.362 174.900 -0.122 0.000 0.990 52 G CA -0.319 44.742 45.100 -0.063 0.000 0.639 52 G HN 0.096 8.366 8.290 -0.033 0.000 0.514 53 I N 2.009 122.491 120.570 -0.148 0.000 2.428 53 I HA 0.357 4.266 4.170 -0.436 0.000 0.279 53 I C -2.354 173.685 176.117 -0.130 0.000 1.040 53 I CA -2.745 58.377 61.300 -0.297 0.000 1.171 53 I CB 1.236 39.008 38.000 -0.380 0.000 1.312 53 I HN -0.635 7.454 8.210 -0.096 0.063 0.470 54 P HA 0.079 4.551 4.420 0.087 0.000 0.277 54 P C -0.941 176.510 177.300 0.252 0.000 1.276 54 P CA -1.328 61.831 63.100 0.098 0.000 0.788 54 P CB 0.916 32.669 31.700 0.088 0.000 1.114 55 F N 1.217 121.198 119.950 0.051 0.000 2.566 55 F HA -0.017 4.508 4.527 -0.002 0.000 0.349 55 F C -1.900 173.896 175.800 -0.006 0.000 1.245 55 F CA -1.742 56.252 58.000 -0.011 0.000 1.169 55 F CB -1.297 37.642 39.000 -0.102 0.000 1.470 55 F HN 0.184 8.646 8.300 0.270 0.000 0.634 56 R N 5.223 125.831 120.500 0.180 0.000 2.870 56 R HA 0.230 4.290 4.340 -0.466 0.000 0.262 56 R C -1.845 174.254 176.300 -0.335 0.000 1.112 56 R CA -2.524 53.465 56.100 -0.185 0.000 0.976 56 R CB 3.187 33.416 30.300 -0.119 0.000 1.261 56 R HN -0.623 7.958 8.270 0.517 0.000 0.453 57 K N 0.334 120.435 120.400 -0.499 0.000 2.355 57 K HA 0.082 4.204 4.320 -0.331 0.000 0.270 57 K C 0.382 176.445 176.600 -0.894 0.000 1.003 57 K CA -1.040 54.946 56.287 -0.502 0.000 0.957 57 K CB 0.071 32.328 32.500 -0.405 0.000 0.939 57 K HN 0.213 8.201 8.250 -0.437 0.000 0.482 58 P HA 0.105 4.320 4.420 -0.341 0.000 0.231 58 P C 0.532 177.701 177.300 -0.219 0.000 1.168 58 P CA 1.789 64.764 63.100 -0.208 0.000 0.779 58 P CB -0.190 31.623 31.700 0.188 0.000 0.844 59 C N -2.302 116.839 119.300 -0.265 0.000 2.425 59 C HA -0.203 4.203 4.460 -0.090 0.000 0.277 59 C C 0.995 175.894 174.990 -0.152 0.000 1.280 59 C CA 2.325 61.244 59.018 -0.165 0.000 1.744 59 C CB -0.387 27.253 27.740 -0.165 0.000 1.989 59 C HN 0.011 8.013 8.230 -0.310 0.041 0.491 60 T N -3.025 111.349 114.554 -0.298 0.000 3.113 60 T HA -0.097 4.217 4.350 -0.061 0.000 0.256 60 T C -0.205 174.578 174.700 0.137 0.000 1.131 60 T CA 0.952 62.962 62.100 -0.149 0.000 1.074 60 T CB 0.259 68.996 68.868 -0.219 0.000 0.944 60 T HN -0.715 7.208 8.240 -0.518 0.005 0.516 61 F N 1.820 121.783 119.950 0.023 0.000 2.422 61 F HA 0.154 4.698 4.527 0.027 0.000 0.333 61 F C -0.181 175.634 175.800 0.024 0.000 1.095 61 F CA -1.990 56.030 58.000 0.034 0.000 1.038 61 F CB 1.312 40.352 39.000 0.066 0.000 1.156 61 F HN -0.542 7.528 8.300 -0.126 0.155 0.483 62 G N -1.153 107.773 108.800 0.209 0.000 2.528 62 G HA2 0.112 4.130 3.960 0.097 0.000 0.289 62 G HA3 0.112 4.121 3.960 0.082 0.000 0.289 62 G C 0.098 175.054 174.900 0.093 0.000 1.192 62 G CA -1.319 43.848 45.100 0.113 0.000 0.921 62 G HN -0.251 8.153 8.290 0.190 0.000 0.512 63 S N 0.576 116.312 115.700 0.061 0.000 2.392 63 S HA -0.497 4.003 4.470 0.050 0.000 0.232 63 S C 2.153 176.774 174.600 0.035 0.000 1.041 63 S CA 3.830 62.056 58.200 0.044 0.000 1.026 63 S CB -0.107 63.110 63.200 0.028 0.000 0.845 63 S HN 0.431 8.771 8.310 0.051 0.000 0.465 64 Q N 0.442 120.260 119.800 0.029 0.000 2.002 64 Q HA -0.339 4.006 4.340 0.009 0.000 0.204 64 Q C 2.102 178.105 176.000 0.004 0.000 0.988 64 Q CA 4.108 59.919 55.803 0.013 0.000 0.843 64 Q CB -0.490 28.252 28.738 0.007 0.000 0.908 64 Q HN 0.400 8.684 8.270 0.032 0.005 0.420 65 N N -0.844 117.857 118.700 0.001 0.000 2.061 65 N HA -0.310 4.382 4.740 -0.080 0.000 0.193 65 N C 2.180 177.684 175.510 -0.011 0.000 1.030 65 N CA 2.878 55.898 53.050 -0.050 0.000 0.856 65 N CB -0.775 37.646 38.487 -0.110 0.000 1.023 65 N HN -0.079 8.312 8.380 0.019 0.000 0.424 66 L N -0.098 121.162 121.223 0.061 0.000 1.955 66 L HA -0.488 3.918 4.340 0.110 0.000 0.213 66 L C 1.841 178.724 176.870 0.022 0.000 1.072 66 L CA 3.644 58.528 54.840 0.073 0.000 0.755 66 L CB -0.540 41.569 42.059 0.083 0.000 0.888 66 L HN 0.450 8.735 8.230 0.085 -0.005 0.432 67 E N -2.946 117.263 120.200 0.014 0.000 2.236 67 E HA -0.427 3.923 4.350 -0.000 0.000 0.205 67 E C 2.368 178.966 176.600 -0.004 0.000 1.028 67 E CA 3.210 59.612 56.400 0.002 0.000 0.827 67 E CB -0.344 29.357 29.700 0.002 0.000 0.735 67 E HN 0.210 8.472 8.360 0.021 0.111 0.470 68 R N -2.523 117.973 120.500 -0.006 0.000 2.055 68 R HA -0.184 4.151 4.340 -0.008 0.000 0.226 68 R C 2.250 178.549 176.300 -0.001 0.000 1.135 68 R CA 2.317 58.411 56.100 -0.010 0.000 0.959 68 R CB 0.178 30.463 30.300 -0.026 0.000 0.854 68 R HN -0.645 7.473 8.270 -0.007 0.148 0.431 69 I N 0.692 121.267 120.570 0.008 0.000 2.074 69 I HA -0.656 3.552 4.170 0.064 0.000 0.238 69 I C 1.657 177.769 176.117 -0.008 0.000 1.037 69 I CA 4.473 65.793 61.300 0.033 0.000 1.301 69 I CB -0.063 37.984 38.000 0.079 0.000 1.016 69 I HN -0.130 8.030 8.210 0.005 0.053 0.400 70 L N -3.952 117.248 121.223 -0.039 0.000 2.197 70 L HA -0.389 3.900 4.340 -0.084 0.000 0.215 70 L C 2.152 179.007 176.870 -0.025 0.000 1.095 70 L CA 2.443 57.252 54.840 -0.052 0.000 0.764 70 L CB -1.044 40.986 42.059 -0.049 0.000 0.897 70 L HN -0.423 7.788 8.230 -0.033 0.000 0.436 71 A N -1.306 121.508 122.820 -0.011 0.000 1.841 71 A HA -0.079 4.237 4.320 -0.006 0.000 0.214 71 A C 1.594 179.181 177.584 0.005 0.000 1.195 71 A CA 2.564 54.599 52.037 -0.004 0.000 0.611 71 A CB -0.072 18.927 19.000 -0.002 0.000 0.835 71 A HN 0.025 7.992 8.150 -0.009 0.178 0.443 72 V N -5.987 113.937 119.914 0.016 0.000 3.563 72 V HA 0.068 4.203 4.120 0.024 0.000 0.299 72 V C 0.610 176.732 176.094 0.046 0.000 1.290 72 V CA 0.300 62.619 62.300 0.031 0.000 1.201 72 V CB -1.214 30.632 31.823 0.039 0.000 1.045 72 V HN 0.115 8.256 8.190 0.017 0.059 0.425 73 A N 1.871 124.705 122.820 0.023 0.000 2.042 73 A HA -0.403 3.935 4.320 0.036 0.003 0.222 73 A C 0.490 178.096 177.584 0.037 0.000 1.167 73 A CA 3.266 55.312 52.037 0.016 0.000 0.649 73 A CB -0.829 18.149 19.000 -0.037 0.000 0.809 73 A HN -0.114 7.883 8.150 0.005 0.156 0.457 74 D N -3.874 116.543 120.400 0.029 0.000 2.137 74 D HA -0.156 4.497 4.640 0.022 0.000 0.202 74 D C 1.466 177.795 176.300 0.049 0.000 0.970 74 D CA 2.402 56.419 54.000 0.029 0.000 0.837 74 D CB 0.487 41.297 40.800 0.017 0.000 0.981 74 D HN -0.162 8.194 8.370 0.021 0.027 0.475 75 K N -2.033 118.400 120.400 0.055 0.000 2.002 75 K HA -0.247 4.102 4.320 0.049 0.000 0.209 75 K C 1.902 178.559 176.600 0.095 0.000 1.048 75 K CA 1.377 57.701 56.287 0.062 0.000 0.930 75 K CB 0.138 32.669 32.500 0.052 0.000 0.714 75 K HN -0.369 7.803 8.250 0.048 0.106 0.438 76 I N 0.972 121.627 120.570 0.142 0.000 3.015 76 I HA -0.313 4.190 4.170 0.200 -0.213 0.309 76 I C -0.511 175.751 176.117 0.242 0.000 1.229 76 I CA 1.986 63.427 61.300 0.236 0.000 1.430 76 I CB -0.546 37.688 38.000 0.390 0.000 1.347 76 I HN -0.084 8.206 8.210 0.134 0.000 0.544 77 K N 8.292 128.820 120.400 0.213 0.000 2.507 77 K HA 0.328 4.783 4.320 0.225 0.000 0.252 77 K C -1.858 174.868 176.600 0.210 0.000 0.943 77 K CA -1.549 54.855 56.287 0.195 0.000 0.808 77 K CB 2.751 35.303 32.500 0.086 0.000 1.142 77 K HN 1.017 9.235 8.250 0.138 0.115 0.426 78 F N 4.495 124.413 119.950 -0.054 0.000 2.377 78 F HA 0.805 5.454 4.527 -0.173 -0.226 0.328 78 F C 0.868 176.600 175.800 -0.113 0.000 1.094 78 F CA -1.573 56.366 58.000 -0.102 0.000 1.093 78 F CB 2.094 41.069 39.000 -0.042 0.000 1.214 78 F HN 0.477 9.053 8.300 0.460 0.000 0.518 79 T N 3.690 118.226 114.554 -0.030 0.000 2.841 79 T HA 0.287 4.625 4.350 -0.020 0.000 0.285 79 T C -2.084 172.590 174.700 -0.043 0.000 0.991 79 T CA -0.535 61.541 62.100 -0.041 0.000 0.966 79 T CB 2.174 71.004 68.868 -0.064 0.000 0.962 79 T HN 0.309 8.454 8.240 -0.158 0.000 0.438 80 V N 8.350 128.227 119.914 -0.062 0.000 2.304 80 V HA 0.260 4.356 4.120 -0.040 0.000 0.278 80 V C 0.748 176.821 176.094 -0.035 0.000 1.018 80 V CA -1.146 61.108 62.300 -0.077 0.000 0.814 80 V CB 0.510 32.215 31.823 -0.197 0.000 1.021 80 V HN 0.643 8.791 8.190 -0.069 0.000 0.440 81 T N 4.527 119.078 114.554 -0.004 0.000 2.624 81 T HA -0.366 3.997 4.350 0.021 0.000 0.268 81 T C 0.741 175.455 174.700 0.023 0.000 1.041 81 T CA 2.742 64.851 62.100 0.016 0.000 1.159 81 T CB 0.300 69.180 68.868 0.021 0.000 0.863 81 T HN -0.007 8.233 8.240 0.002 0.000 0.434 82 R N 1.394 121.901 120.500 0.012 0.000 2.767 82 R HA -0.106 4.251 4.340 0.029 0.000 0.264 82 R C -1.580 174.743 176.300 0.039 0.000 0.987 82 R CA -0.421 55.690 56.100 0.018 0.000 1.114 82 R CB -0.085 30.216 30.300 0.002 0.000 0.976 82 R HN -0.003 8.272 8.270 0.007 0.000 0.437 83 P HA 0.035 4.580 4.420 0.209 0.000 0.279 83 P C -0.903 176.500 177.300 0.172 0.000 1.282 83 P CA -0.404 62.785 63.100 0.149 0.000 0.788 83 P CB 0.580 32.346 31.700 0.110 0.000 1.139 84 F N -2.219 117.717 119.950 -0.023 0.000 2.373 84 F HA 0.023 4.525 4.527 -0.042 0.000 0.302 84 F C 0.988 176.777 175.800 -0.018 0.000 1.247 84 F CA 0.060 58.042 58.000 -0.029 0.000 1.169 84 F CB 0.841 39.824 39.000 -0.028 0.000 1.309 84 F HN -0.242 8.367 8.300 0.515 0.000 0.537 85 Q N -0.116 119.763 119.800 0.132 0.000 2.581 85 Q HA 0.113 4.499 4.340 0.077 0.000 0.222 85 Q C -0.104 175.957 176.000 0.101 0.000 0.904 85 Q CA 0.243 56.094 55.803 0.080 0.000 0.923 85 Q CB 2.336 31.090 28.738 0.026 0.000 1.117 85 Q HN 0.569 8.901 8.270 0.104 0.000 0.618 86 G N -0.129 108.744 108.800 0.121 0.000 2.258 86 G HA2 -0.045 3.986 3.960 0.118 0.000 0.182 86 G HA3 -0.045 3.961 3.960 0.076 0.000 0.182 86 G C -1.571 173.376 174.900 0.078 0.000 1.790 86 G CA -0.259 44.902 45.100 0.101 0.000 1.128 86 G HN 0.051 8.418 8.290 0.128 0.000 0.606 87 L N 4.150 125.429 121.223 0.094 0.000 2.982 87 L HA 0.175 4.542 4.340 0.046 0.000 0.262 87 L C -0.802 176.110 176.870 0.070 0.000 0.932 87 L CA -0.226 54.648 54.840 0.057 0.000 1.058 87 L CB 2.085 44.155 42.059 0.018 0.000 1.665 87 L HN -0.096 8.220 8.230 0.143 0.000 0.499 88 I N 4.249 124.847 120.570 0.047 0.000 2.948 88 I HA -0.094 4.106 4.170 0.050 0.000 0.303 88 I C -0.875 175.268 176.117 0.044 0.000 1.224 88 I CA -0.928 60.398 61.300 0.042 0.000 1.442 88 I CB -0.295 37.719 38.000 0.023 0.000 1.328 88 I HN 0.196 8.427 8.210 0.035 0.000 0.578 89 P HA 0.068 4.516 4.420 0.046 0.000 0.276 89 P C -1.507 175.805 177.300 0.020 0.000 1.252 89 P CA -0.729 62.402 63.100 0.053 0.000 0.802 89 P CB 0.776 32.525 31.700 0.082 0.000 1.035 90 K N 0.631 121.035 120.400 0.007 0.000 2.701 90 K HA 0.327 4.648 4.320 0.002 0.000 0.212 90 K C -2.192 174.406 176.600 -0.002 0.000 1.035 90 K CA -2.296 53.989 56.287 -0.002 0.000 1.048 90 K CB 0.788 33.281 32.500 -0.013 0.000 1.234 90 K HN 0.073 8.325 8.250 0.003 0.000 0.540 91 P HA 0.059 4.482 4.420 0.005 0.000 0.282 91 P C -0.288 177.013 177.300 0.001 0.000 1.274 91 P CA -0.301 62.802 63.100 0.005 0.000 0.770 91 P CB 0.313 32.019 31.700 0.009 0.000 0.867 92 D N 1.509 121.909 120.400 -0.000 0.000 10.912 92 D HA -0.193 4.446 4.640 -0.002 0.000 0.354 92 D C -0.546 175.752 176.300 -0.004 0.000 3.124 92 D CA 0.959 54.958 54.000 -0.001 0.000 2.650 92 D CB 0.965 41.766 40.800 0.001 0.000 1.178 92 D HN -0.092 8.278 8.370 -0.001 0.000 0.937 93 E N 0.418 120.615 120.200 -0.005 0.000 2.332 93 E HA -0.123 4.223 4.350 -0.006 0.000 0.202 93 E C -0.013 176.585 176.600 -0.004 0.000 0.877 93 E CA 0.128 56.525 56.400 -0.006 0.000 0.979 93 E CB 0.582 30.276 29.700 -0.009 0.000 0.969 93 E HN 0.188 8.545 8.360 -0.005 0.000 0.495 94 S N -1.671 114.027 115.700 -0.003 0.000 3.922 94 S HA -0.280 4.189 4.470 -0.002 0.000 0.641 94 S C -0.883 173.716 174.600 -0.003 0.000 1.746 94 S CA 0.427 58.625 58.200 -0.002 0.000 1.907 94 S CB 0.079 63.278 63.200 -0.001 0.000 0.326 94 S HN -0.349 7.959 8.310 -0.003 0.000 1.786 95 G N -0.405 108.394 108.800 -0.002 0.000 2.325 95 G HA2 -0.112 3.847 3.960 -0.002 0.000 0.285 95 G HA3 -0.112 3.847 3.960 -0.003 0.000 0.285 95 G C -3.162 171.737 174.900 -0.002 0.000 1.303 95 G CA -0.591 44.508 45.100 -0.002 0.000 0.970 95 G HN 0.075 8.364 8.290 -0.001 0.000 0.490 96 P HA 0.197 4.616 4.420 -0.001 0.000 0.277 96 P C -1.173 176.126 177.300 -0.002 0.000 1.240 96 P CA -0.512 62.587 63.100 -0.002 0.000 0.798 96 P CB 0.799 32.498 31.700 -0.002 0.000 0.979 97 S N 0.272 115.972 115.700 -0.001 0.000 2.482 97 S HA 0.131 4.599 4.470 -0.002 0.000 0.303 97 S C -0.015 174.585 174.600 -0.001 0.000 1.091 97 S CA -0.343 57.856 58.200 -0.001 0.000 1.057 97 S CB 1.537 64.736 63.200 -0.001 0.000 1.031 97 S HN 0.114 8.424 8.310 -0.001 0.000 0.485 98 S N 3.928 119.627 115.700 -0.002 0.000 2.341 98 S HA 0.076 4.545 4.470 -0.001 0.000 0.216 98 S C 0.014 174.613 174.600 -0.001 0.000 1.034 98 S CA 0.186 58.385 58.200 -0.001 0.000 0.964 98 S CB 0.213 63.412 63.200 -0.002 0.000 0.882 98 S HN 0.485 8.794 8.310 -0.002 0.000 0.469 99 G N 0.000 108.799 108.800 -0.001 0.000 5.446 99 G HA2 0.000 nan 3.960 nan 0.000 0.244 99 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 99 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 99 G HN 0.000 8.289 8.290 -0.001 0.000 0.925