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 2jzk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSYADSSRNA VLTNGGRTLR AECRNADGNW VTSELDLDTC IGNPNGFLGW DATA SEQUENCE GMQNFSHSSE DIKLEEGGRK LTCRPKTVDG GFRERQGIDL NRIQNVNGRL DATA SEQUENCE VFQ 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 M HA 0.000 4.473 4.480 -0.011 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 S N -1.644 114.052 115.700 -0.006 0.000 2.766 2 S HA 0.461 4.988 4.470 0.095 0.000 0.307 2 S C 1.497 176.109 174.600 0.020 0.000 1.121 2 S CA -1.461 56.760 58.200 0.036 0.000 0.980 2 S CB 1.782 64.985 63.200 0.006 0.000 1.159 2 S HN -0.220 8.069 8.310 -0.035 0.000 0.546 3 Y N -0.094 120.238 120.300 0.052 0.000 2.241 3 Y HA -0.261 4.589 4.550 0.053 -0.268 0.286 3 Y C 1.717 177.666 175.900 0.082 0.000 1.166 3 Y CA 1.882 60.021 58.100 0.065 0.000 1.203 3 Y CB -1.146 37.362 38.460 0.079 0.000 0.977 3 Y HN 0.427 9.045 8.280 0.563 0.000 0.529 4 A N -0.446 121.958 122.820 -0.693 0.000 2.131 4 A HA -0.368 3.885 4.320 -0.337 -0.135 0.220 4 A C 1.998 179.508 177.584 -0.124 0.000 1.158 4 A CA 1.822 53.594 52.037 -0.440 0.000 0.665 4 A CB -1.295 17.395 19.000 -0.517 0.000 0.795 4 A HN 0.196 7.619 8.150 -1.168 0.026 0.460 5 D N -1.114 119.241 120.400 -0.074 0.000 2.182 5 D HA -0.195 4.435 4.640 -0.016 0.000 0.201 5 D C 0.931 177.260 176.300 0.048 0.000 0.986 5 D CA 2.330 56.325 54.000 -0.008 0.000 0.847 5 D CB 0.459 41.257 40.800 -0.003 0.000 0.942 5 D HN 0.068 8.206 8.370 -0.100 0.172 0.467 6 S N -1.756 113.997 115.700 0.088 0.000 2.901 6 S HA 0.277 4.848 4.470 0.168 0.000 0.248 6 S C -1.966 172.824 174.600 0.317 0.000 1.021 6 S CA -0.449 57.838 58.200 0.145 0.000 1.090 6 S CB 0.133 63.361 63.200 0.046 0.000 1.039 6 S HN -0.219 8.013 8.310 0.076 0.124 0.514 7 S N 0.237 116.135 115.700 0.329 0.000 2.541 7 S HA 0.982 6.096 4.470 0.724 -0.210 0.271 7 S C -1.743 172.950 174.600 0.155 0.000 1.133 7 S CA -1.322 57.118 58.200 0.400 0.000 0.876 7 S CB 2.526 65.951 63.200 0.376 0.000 1.105 7 S HN -0.729 7.585 8.310 0.188 0.108 0.470 8 R N 2.742 123.240 120.500 -0.003 0.000 2.817 8 R HA 0.338 4.633 4.340 -0.075 0.000 0.268 8 R C -1.390 174.843 176.300 -0.110 0.000 1.027 8 R CA -0.988 55.022 56.100 -0.150 0.000 0.928 8 R CB 2.563 32.636 30.300 -0.378 0.000 1.228 8 R HN 0.422 8.712 8.270 0.032 0.000 0.469 9 N N -3.519 115.123 118.700 -0.096 0.000 2.727 9 N HA -0.409 4.302 4.740 -0.049 0.000 0.251 9 N C -1.463 174.058 175.510 0.019 0.000 1.040 9 N CA 0.929 53.946 53.050 -0.055 0.000 0.712 9 N CB -1.530 36.900 38.487 -0.096 0.000 0.912 9 N HN 0.529 8.846 8.380 -0.105 0.000 0.545 10 A N -1.256 121.604 122.820 0.066 0.000 2.347 10 A HA 0.424 5.049 4.320 0.155 -0.212 0.287 10 A C -0.733 176.907 177.584 0.093 0.000 1.199 10 A CA -0.296 51.826 52.037 0.142 0.000 0.851 10 A CB 0.506 19.664 19.000 0.264 0.000 1.118 10 A HN 0.085 8.261 8.150 0.044 0.000 0.525 11 V N -1.468 118.491 119.914 0.075 0.000 3.158 11 V HA 0.620 4.771 4.120 0.050 0.000 0.315 11 V C -1.370 174.756 176.094 0.053 0.000 1.148 11 V CA -2.905 59.426 62.300 0.052 0.000 1.042 11 V CB 3.096 34.936 31.823 0.029 0.000 1.101 11 V HN 0.887 9.014 8.190 0.077 0.109 0.448 12 L N 0.857 122.105 121.223 0.041 0.000 2.276 12 L HA 0.730 5.250 4.340 0.048 -0.151 0.286 12 L C 0.491 177.371 176.870 0.017 0.000 1.024 12 L CA -1.507 53.356 54.840 0.037 0.000 0.826 12 L CB -1.061 41.022 42.059 0.039 0.000 1.211 12 L HN 0.186 8.436 8.230 0.033 0.000 0.422 13 T N 1.734 116.295 114.554 0.013 0.000 2.938 13 T HA 0.233 4.581 4.350 -0.004 0.000 0.285 13 T C -0.661 174.030 174.700 -0.014 0.000 1.028 13 T CA -1.818 60.282 62.100 -0.001 0.000 1.005 13 T CB 2.739 71.609 68.868 0.003 0.000 1.157 13 T HN 0.674 8.926 8.240 0.021 0.000 0.550 14 N N -0.053 118.633 118.700 -0.023 0.000 2.738 14 N HA -0.381 4.337 4.740 -0.037 0.000 0.249 14 N C 0.421 175.891 175.510 -0.067 0.000 1.047 14 N CA 0.849 53.875 53.050 -0.040 0.000 0.707 14 N CB -1.486 36.981 38.487 -0.034 0.000 0.937 14 N HN 0.598 8.967 8.380 -0.018 0.000 0.545 15 G N -3.977 104.785 108.800 -0.063 0.000 2.363 15 G HA2 -0.298 3.618 3.960 -0.074 0.000 0.238 15 G HA3 -0.298 3.591 3.960 -0.119 0.000 0.238 15 G C -0.942 173.908 174.900 -0.083 0.000 1.062 15 G CA 0.325 45.373 45.100 -0.087 0.000 0.629 15 G HN 0.333 8.595 8.290 -0.046 0.000 0.514 16 G N -1.344 107.412 108.800 -0.074 0.000 2.334 16 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.222 16 G HA3 -0.087 3.847 3.960 -0.043 0.000 0.222 16 G C -1.653 173.224 174.900 -0.038 0.000 1.077 16 G CA -0.447 44.629 45.100 -0.039 0.000 0.861 16 G HN -0.913 7.210 8.290 -0.073 0.123 0.508 17 R N -5.471 115.001 120.500 -0.047 0.000 2.517 17 R HA 0.335 4.725 4.340 0.083 0.000 0.265 17 R C -1.328 175.019 176.300 0.078 0.000 0.921 17 R CA 0.082 56.173 56.100 -0.015 0.000 1.054 17 R CB 2.262 32.461 30.300 -0.168 0.000 1.340 17 R HN -0.291 7.950 8.270 -0.047 0.000 0.551 18 T N 3.069 117.647 114.554 0.040 0.000 2.829 18 T HA 0.568 5.125 4.350 0.048 -0.178 0.280 18 T C -1.744 172.975 174.700 0.032 0.000 0.999 18 T CA -0.274 61.848 62.100 0.036 0.000 0.983 18 T CB 2.816 71.693 68.868 0.014 0.000 0.968 18 T HN -0.354 7.896 8.240 0.016 0.000 0.446 19 L N 5.890 127.119 121.223 0.010 0.000 2.257 19 L HA 0.402 4.902 4.340 0.026 -0.144 0.290 19 L C -1.523 175.329 176.870 -0.031 0.000 1.044 19 L CA -0.868 53.961 54.840 -0.019 0.000 0.810 19 L CB 0.867 42.852 42.059 -0.123 0.000 1.193 19 L HN 0.863 8.990 8.230 0.004 0.105 0.425 20 R N 5.547 126.054 120.500 0.012 0.000 2.343 20 R HA 1.008 5.599 4.340 0.011 -0.244 0.320 20 R C -2.059 174.276 176.300 0.058 0.000 0.956 20 R CA -1.929 54.186 56.100 0.023 0.000 0.836 20 R CB 2.991 33.306 30.300 0.025 0.000 1.151 20 R HN 0.436 8.725 8.270 0.032 0.000 0.450 21 A N 5.438 128.305 122.820 0.077 0.000 2.602 21 A HA 0.777 5.360 4.320 0.096 -0.205 0.290 21 A C -2.675 174.995 177.584 0.143 0.000 1.114 21 A CA -1.267 50.848 52.037 0.131 0.000 0.683 21 A CB 4.247 23.408 19.000 0.268 0.000 1.281 21 A HN 0.553 8.738 8.150 0.058 0.000 0.416 22 E N -0.494 119.791 120.200 0.143 0.000 2.052 22 E HA 0.173 4.793 4.350 0.230 -0.132 0.283 22 E C -0.358 176.530 176.600 0.480 0.000 1.071 22 E CA -1.126 55.418 56.400 0.239 0.000 0.851 22 E CB 0.432 30.165 29.700 0.054 0.000 1.066 22 E HN 0.293 8.702 8.360 0.082 0.000 0.396 23 C N 6.454 125.989 119.300 0.392 0.000 2.265 23 C HA 0.219 5.041 4.460 0.408 -0.117 0.332 23 C C -0.415 174.702 174.990 0.212 0.000 1.248 23 C CA -1.634 57.584 59.018 0.334 0.000 1.727 23 C CB -0.523 27.337 27.740 0.200 0.000 2.348 23 C HN 1.163 9.457 8.230 0.286 0.107 0.519 24 R N 7.117 127.624 120.500 0.010 0.000 2.343 24 R HA 0.133 4.365 4.340 -0.600 -0.253 0.326 24 R C -0.366 175.798 176.300 -0.227 0.000 1.055 24 R CA 0.394 56.209 56.100 -0.474 0.000 0.961 24 R CB 0.384 30.106 30.300 -0.963 0.000 0.978 24 R HN 0.459 8.826 8.270 0.162 0.000 0.443 25 N N 4.876 123.470 118.700 -0.177 0.000 2.408 25 N HA 0.043 4.803 4.740 -0.068 -0.061 0.260 25 N C 1.044 176.481 175.510 -0.123 0.000 1.242 25 N CA -0.872 52.117 53.050 -0.102 0.000 0.959 25 N CB 0.486 38.938 38.487 -0.058 0.000 1.201 25 N HN 0.358 8.621 8.380 -0.196 0.000 0.511 26 A N -0.402 122.370 122.820 -0.080 0.000 1.986 26 A HA -0.344 3.928 4.320 -0.080 0.000 0.220 26 A C 0.816 178.351 177.584 -0.082 0.000 1.171 26 A CA 2.776 54.769 52.037 -0.074 0.000 0.640 26 A CB -0.553 18.418 19.000 -0.049 0.000 0.811 26 A HN 0.585 8.700 8.150 -0.058 0.000 0.451 27 D N -2.818 117.534 120.400 -0.080 0.000 2.350 27 D HA -0.141 4.463 4.640 -0.059 0.000 0.216 27 D C 0.885 177.122 176.300 -0.104 0.000 0.968 27 D CA 0.039 53.995 54.000 -0.074 0.000 0.894 27 D CB 0.076 40.843 40.800 -0.056 0.000 0.909 27 D HN -0.294 8.082 8.370 -0.074 -0.050 0.520 28 G N -1.957 106.747 108.800 -0.161 0.000 2.132 28 G HA2 -0.438 3.370 3.960 -0.291 0.000 0.228 28 G HA3 -0.438 3.419 3.960 -0.173 0.000 0.228 28 G C -0.991 173.725 174.900 -0.306 0.000 1.000 28 G CA -0.101 44.859 45.100 -0.232 0.000 0.693 28 G HN 0.171 8.229 8.290 -0.164 0.134 0.515 29 N N 0.009 118.547 118.700 -0.270 0.000 2.384 29 N HA 0.257 4.866 4.740 -0.218 0.000 0.301 29 N C -1.491 173.866 175.510 -0.255 0.000 1.133 29 N CA -0.743 52.177 53.050 -0.217 0.000 0.853 29 N CB 3.393 41.841 38.487 -0.065 0.000 1.241 29 N HN 0.042 8.616 8.380 -0.214 -0.322 0.502 30 W N -0.024 121.288 121.300 0.020 0.000 2.357 30 W HA 0.002 4.817 4.660 0.029 -0.138 0.317 30 W C -0.135 176.399 176.519 0.025 0.000 1.101 30 W CA -0.736 56.625 57.345 0.025 0.000 1.380 30 W CB 0.004 29.479 29.460 0.025 0.000 1.266 30 W HN 0.269 8.525 8.180 0.126 0.000 0.419 31 V N 1.099 121.153 119.914 0.234 0.000 2.398 31 V HA 0.527 4.731 4.120 0.141 0.000 0.286 31 V C -0.666 175.520 176.094 0.153 0.000 1.026 31 V CA -2.402 59.989 62.300 0.151 0.000 0.868 31 V CB 1.270 33.145 31.823 0.086 0.000 0.982 31 V HN 0.778 8.991 8.190 0.216 0.107 0.443 32 T N 9.976 124.600 114.554 0.117 0.000 2.738 32 T HA 0.352 5.044 4.350 0.112 -0.274 0.293 32 T C -0.166 174.575 174.700 0.069 0.000 0.913 32 T CA 1.407 63.563 62.100 0.093 0.000 1.103 32 T CB 0.086 68.994 68.868 0.067 0.000 0.880 32 T HN 0.438 8.740 8.240 0.104 0.000 0.526 33 S N 7.448 123.187 115.700 0.066 0.000 2.600 33 S HA 0.343 4.835 4.470 0.037 0.000 0.300 33 S C -1.941 172.669 174.600 0.017 0.000 1.087 33 S CA -1.001 57.223 58.200 0.041 0.000 0.965 33 S CB 2.881 66.106 63.200 0.042 0.000 1.089 33 S HN 0.167 8.527 8.310 0.083 0.000 0.496 34 E N 1.766 121.970 120.200 0.008 0.000 2.256 34 E HA 0.991 5.692 4.350 -0.021 -0.364 0.268 34 E C -1.511 175.087 176.600 -0.004 0.000 0.877 34 E CA -1.578 54.819 56.400 -0.005 0.000 0.757 34 E CB 3.385 33.089 29.700 0.007 0.000 1.183 34 E HN 0.137 8.506 8.360 0.015 0.000 0.418 35 L N 3.877 125.088 121.223 -0.019 0.000 2.362 35 L HA 0.399 4.757 4.340 0.029 0.000 0.275 35 L C -2.174 174.715 176.870 0.032 0.000 0.998 35 L CA -1.720 53.126 54.840 0.011 0.000 0.820 35 L CB 3.576 45.637 42.059 0.003 0.000 1.270 35 L HN 0.115 8.318 8.230 -0.044 0.000 0.415 36 D N 7.154 127.583 120.400 0.048 0.000 2.380 36 D HA 0.288 5.118 4.640 0.060 -0.154 0.230 36 D C 0.622 176.967 176.300 0.074 0.000 1.154 36 D CA 0.617 54.651 54.000 0.057 0.000 0.859 36 D CB 0.408 41.232 40.800 0.040 0.000 1.045 36 D HN 0.453 8.852 8.370 0.049 0.000 0.495 37 L N 2.523 123.816 121.223 0.117 0.000 2.418 37 L HA -0.046 4.340 4.340 0.077 0.000 0.218 37 L C 1.340 178.283 176.870 0.122 0.000 1.125 37 L CA 1.130 56.025 54.840 0.093 0.000 0.835 37 L CB -0.330 41.752 42.059 0.038 0.000 0.953 37 L HN -0.009 8.303 8.230 0.136 0.000 0.454 38 D N -1.684 118.881 120.400 0.274 0.000 2.384 38 D HA -0.190 4.850 4.640 0.666 0.000 0.222 38 D C 0.915 177.286 176.300 0.119 0.000 0.976 38 D CA 2.834 57.006 54.000 0.287 0.000 0.915 38 D CB 0.216 41.049 40.800 0.054 0.000 0.896 38 D HN -0.344 8.115 8.370 0.222 0.044 0.523 39 T N -3.576 111.003 114.554 0.041 0.000 3.054 39 T HA 0.056 4.410 4.350 0.007 0.000 0.259 39 T C 0.574 175.243 174.700 -0.052 0.000 1.092 39 T CA 1.656 63.751 62.100 -0.009 0.000 1.121 39 T CB 0.046 68.899 68.868 -0.025 0.000 0.912 39 T HN -0.489 7.685 8.240 0.040 0.090 0.489 40 C N -1.104 118.138 119.300 -0.096 0.000 3.724 40 C HA 0.169 4.607 4.460 -0.037 0.000 0.327 40 C C -1.791 173.133 174.990 -0.110 0.000 1.490 40 C CA -0.856 58.115 59.018 -0.078 0.000 1.825 40 C CB 2.300 29.879 27.740 -0.268 0.000 2.613 40 C HN -0.261 7.763 8.230 -0.088 0.154 0.692 41 I N 0.446 120.848 120.570 -0.280 0.000 2.441 41 I HA 0.694 4.692 4.170 -0.598 -0.187 0.295 41 I C -1.475 174.568 176.117 -0.123 0.000 0.994 41 I CA -1.445 59.542 61.300 -0.521 0.000 1.144 41 I CB 2.821 40.140 38.000 -1.134 0.000 1.314 41 I HN -0.121 8.001 8.210 -0.147 0.000 0.445 42 G N 3.950 112.678 108.800 -0.119 0.000 2.690 42 G HA2 0.348 4.499 3.960 0.177 0.000 0.293 42 G HA3 0.348 4.325 3.960 0.028 0.000 0.293 42 G C -2.921 171.993 174.900 0.022 0.000 1.399 42 G CA -0.703 44.422 45.100 0.042 0.000 0.890 42 G HN -0.041 8.112 8.290 -0.228 0.000 0.485 43 N N -3.182 115.556 118.700 0.064 0.000 2.581 43 N HA 0.493 5.455 4.740 0.035 -0.201 0.274 43 N C -1.437 174.069 175.510 -0.007 0.000 1.629 43 N CA -1.363 51.706 53.050 0.032 0.000 0.884 43 N CB -0.180 38.328 38.487 0.034 0.000 1.423 43 N HN 0.201 8.634 8.380 0.088 0.000 0.507 44 P HA 0.041 4.430 4.420 -0.052 0.000 0.229 44 P C -0.317 176.938 177.300 -0.075 0.000 1.160 44 P CA 1.435 64.511 63.100 -0.041 0.000 0.777 44 P CB 0.177 31.860 31.700 -0.028 0.000 0.814 45 N N -5.860 112.806 118.700 -0.056 0.000 2.280 45 N HA -0.030 4.657 4.740 -0.088 0.000 0.192 45 N C 0.310 175.644 175.510 -0.294 0.000 1.109 45 N CA -0.258 52.743 53.050 -0.081 0.000 0.855 45 N CB 0.179 38.707 38.487 0.069 0.000 0.974 45 N HN 0.169 8.494 8.380 -0.014 0.046 0.482 46 G N -1.865 106.750 108.800 -0.308 0.000 2.157 46 G HA2 -0.310 3.589 3.960 -0.309 0.000 0.239 46 G HA3 -0.310 3.266 3.960 -0.641 0.000 0.239 46 G C -1.621 172.893 174.900 -0.643 0.000 0.982 46 G CA 0.255 45.059 45.100 -0.493 0.000 0.650 46 G HN -0.368 7.626 8.290 -0.176 0.190 0.527 47 F N -1.753 118.187 119.950 -0.016 0.000 2.529 47 F HA 0.248 4.899 4.527 -0.017 -0.134 0.320 47 F C -1.556 174.220 175.800 -0.040 0.000 1.118 47 F CA -2.139 55.849 58.000 -0.020 0.000 0.915 47 F CB 2.398 41.391 39.000 -0.012 0.000 1.161 47 F HN -0.830 7.368 8.300 -0.090 0.048 0.445 48 L N 2.189 123.491 121.223 0.132 0.000 2.375 48 L HA 0.514 4.967 4.340 -0.064 -0.152 0.271 48 L C 0.916 177.756 176.870 -0.050 0.000 1.107 48 L CA -0.672 54.153 54.840 -0.025 0.000 0.806 48 L CB 1.257 43.266 42.059 -0.084 0.000 1.146 48 L HN 0.185 8.897 8.230 0.181 -0.373 0.447 49 G N 2.237 110.931 108.800 -0.176 0.000 2.322 49 G HA2 0.069 3.960 3.960 -0.116 0.000 0.295 49 G HA3 0.069 4.021 3.960 -0.014 0.000 0.295 49 G C -3.336 171.409 174.900 -0.258 0.000 1.369 49 G CA -0.199 44.818 45.100 -0.138 0.000 0.821 49 G HN -0.574 7.551 8.290 -0.275 0.000 0.536 50 W N 0.313 121.608 121.300 -0.009 0.000 2.390 50 W HA 0.607 5.427 4.660 -0.046 -0.187 0.312 50 W C 0.422 176.947 176.519 0.010 0.000 1.123 50 W CA -0.161 57.181 57.345 -0.005 0.000 1.202 50 W CB 1.078 30.567 29.460 0.050 0.000 1.251 50 W HN 0.093 8.441 8.180 0.280 0.000 0.511 51 G N 4.032 112.953 108.800 0.201 0.000 4.241 51 G HA2 -0.240 3.812 3.960 0.154 0.000 0.193 51 G HA3 -0.240 3.790 3.960 0.118 0.000 0.193 51 G C -1.253 173.688 174.900 0.068 0.000 1.789 51 G CA 0.441 45.620 45.100 0.133 0.000 1.025 51 G HN 0.679 8.952 8.290 0.160 0.113 0.346 52 M N 0.657 120.279 119.600 0.037 0.000 2.114 52 M HA 0.039 4.532 4.480 0.022 0.000 0.293 52 M C -1.896 174.409 176.300 0.010 0.000 1.201 52 M CA 0.006 55.318 55.300 0.019 0.000 1.107 52 M CB 1.333 33.944 32.600 0.018 0.000 1.405 52 M HN -0.238 8.071 8.290 0.032 0.000 0.486 53 Q N -4.062 115.746 119.800 0.013 0.000 2.587 53 Q HA 0.146 4.716 4.340 0.045 -0.204 0.293 53 Q C -0.759 175.264 176.000 0.039 0.000 1.083 53 Q CA -1.597 54.222 55.803 0.028 0.000 0.792 53 Q CB 2.701 31.441 28.738 0.005 0.000 1.484 53 Q HN -0.320 7.953 8.270 0.004 0.000 0.446 54 N N -3.018 115.726 118.700 0.072 0.000 2.780 54 N HA -0.453 4.905 4.740 0.121 -0.546 0.247 54 N C 1.078 176.655 175.510 0.112 0.000 1.076 54 N CA 0.933 54.031 53.050 0.079 0.000 0.688 54 N CB -1.104 37.285 38.487 -0.162 0.000 0.957 54 N HN 0.947 9.262 8.380 0.096 0.123 0.551 55 F N -2.142 117.807 119.950 -0.002 0.000 2.234 55 F HA -0.001 4.600 4.527 -0.039 -0.097 0.299 55 F C 1.482 177.271 175.800 -0.018 0.000 1.087 55 F CA 1.858 59.835 58.000 -0.039 0.000 1.340 55 F CB -0.562 38.372 39.000 -0.110 0.000 1.031 55 F HN -0.411 8.158 8.300 0.391 -0.034 0.500 56 S N 2.105 117.249 115.700 -0.927 0.000 2.419 56 S HA -0.237 3.768 4.470 -0.776 0.000 0.235 56 S C 1.908 176.276 174.600 -0.387 0.000 1.019 56 S CA 3.463 61.206 58.200 -0.761 0.000 0.982 56 S CB -0.426 62.311 63.200 -0.772 0.000 0.789 56 S HN 0.457 8.500 8.310 -1.101 -0.394 0.490 57 H N -1.262 117.659 119.070 -0.247 0.000 2.547 57 H HA -0.087 4.381 4.556 -0.146 0.000 0.272 57 H C -0.118 175.138 175.328 -0.121 0.000 0.989 57 H CA 2.198 58.155 56.048 -0.152 0.000 1.214 57 H CB 0.118 29.809 29.762 -0.118 0.000 1.389 57 H HN -0.533 7.608 8.280 0.035 0.160 0.577 58 S N -2.532 113.164 115.700 -0.008 0.000 2.902 58 S HA 0.331 4.769 4.470 -0.053 0.000 0.250 58 S C -1.588 172.989 174.600 -0.039 0.000 1.046 58 S CA -0.609 57.572 58.200 -0.033 0.000 1.069 58 S CB 0.238 63.423 63.200 -0.026 0.000 0.967 58 S HN -0.171 7.936 8.310 -0.023 0.189 0.530 59 S N 0.013 115.680 115.700 -0.055 0.000 2.556 59 S HA 0.661 5.332 4.470 -0.022 -0.214 0.271 59 S C -1.243 173.325 174.600 -0.053 0.000 1.135 59 S CA -1.267 56.918 58.200 -0.025 0.000 0.858 59 S CB 3.444 66.684 63.200 0.068 0.000 1.114 59 S HN -0.715 7.539 8.310 -0.094 0.000 0.468 60 E N 0.584 120.766 120.200 -0.029 0.000 2.317 60 E HA 0.234 4.553 4.350 -0.052 0.000 0.270 60 E C -1.040 175.553 176.600 -0.012 0.000 0.885 60 E CA -1.051 55.329 56.400 -0.033 0.000 0.760 60 E CB 3.657 33.339 29.700 -0.031 0.000 1.227 60 E HN 0.374 8.608 8.360 -0.013 0.118 0.434 61 D N -0.426 119.965 120.400 -0.016 0.000 2.760 61 D HA -0.340 4.295 4.640 -0.008 0.000 0.244 61 D C -1.366 174.943 176.300 0.015 0.000 1.123 61 D CA 1.206 55.204 54.000 -0.003 0.000 0.719 61 D CB -1.240 39.560 40.800 0.001 0.000 1.045 61 D HN 0.418 8.770 8.370 -0.029 0.000 0.426 62 I N -1.099 119.481 120.570 0.017 0.000 2.363 62 I HA 0.055 4.430 4.170 0.077 -0.159 0.292 62 I C -0.739 175.407 176.117 0.049 0.000 1.075 62 I CA 0.118 61.451 61.300 0.055 0.000 1.333 62 I CB -0.153 37.889 38.000 0.069 0.000 1.415 62 I HN 0.078 8.285 8.210 -0.006 0.000 0.502 63 K N 7.661 128.093 120.400 0.054 0.000 2.532 63 K HA 0.373 4.723 4.320 0.050 0.000 0.265 63 K C -2.386 174.247 176.600 0.054 0.000 0.948 63 K CA -1.764 54.552 56.287 0.047 0.000 0.842 63 K CB 4.603 37.122 32.500 0.031 0.000 1.392 63 K HN 0.550 8.835 8.250 0.058 0.000 0.436 64 L N 3.155 124.412 121.223 0.058 0.000 2.331 64 L HA 0.205 4.712 4.340 0.068 -0.127 0.278 64 L C 0.215 177.111 176.870 0.044 0.000 1.106 64 L CA 0.464 55.342 54.840 0.063 0.000 0.824 64 L CB 0.049 42.158 42.059 0.084 0.000 1.142 64 L HN 0.499 8.763 8.230 0.056 0.000 0.443 65 E N 5.062 125.285 120.200 0.039 0.000 2.045 65 E HA -0.110 4.254 4.350 0.024 0.000 0.190 65 E C 1.468 178.081 176.600 0.022 0.000 0.968 65 E CA 1.689 58.105 56.400 0.028 0.000 0.813 65 E CB 0.938 30.653 29.700 0.026 0.000 0.780 65 E HN 0.590 8.870 8.360 0.045 0.108 0.455 66 E N 0.151 120.364 120.200 0.022 0.000 2.301 66 E HA -0.004 4.350 4.350 0.006 0.000 0.195 66 E C 0.112 176.712 176.600 -0.000 0.000 1.171 66 E CA -1.001 55.405 56.400 0.009 0.000 1.142 66 E CB -1.162 28.543 29.700 0.008 0.000 1.218 66 E HN -0.290 8.088 8.360 0.030 0.000 0.448 67 G N -1.124 107.682 108.800 0.010 0.000 2.196 67 G HA2 -0.383 3.586 3.960 0.015 0.000 0.268 67 G HA3 -0.383 3.571 3.960 -0.010 0.000 0.268 67 G C -0.640 174.269 174.900 0.015 0.000 0.975 67 G CA 0.920 46.024 45.100 0.006 0.000 0.648 67 G HN -0.075 8.085 8.290 0.017 0.140 0.538 68 G N -4.247 104.571 108.800 0.029 0.000 3.254 68 G HA2 -0.225 3.851 3.960 0.194 0.000 0.219 68 G HA3 -0.225 3.743 3.960 0.013 0.000 0.219 68 G C 0.789 175.704 174.900 0.025 0.000 0.964 68 G CA 0.102 45.247 45.100 0.075 0.000 0.823 68 G HN -0.187 8.027 8.290 0.029 0.093 0.579 69 R N -1.168 119.318 120.500 -0.024 0.000 2.236 69 R HA -0.079 4.239 4.340 -0.037 0.000 0.208 69 R C -0.950 175.393 176.300 0.073 0.000 1.036 69 R CA 0.542 56.639 56.100 -0.006 0.000 1.001 69 R CB 0.836 31.121 30.300 -0.025 0.000 0.896 69 R HN -0.519 7.622 8.270 -0.027 0.113 0.464 70 K N -2.107 118.339 120.400 0.076 0.000 2.523 70 K HA 0.392 4.948 4.320 0.100 -0.176 0.257 70 K C -2.797 173.844 176.600 0.070 0.000 0.932 70 K CA -0.935 55.399 56.287 0.077 0.000 0.812 70 K CB 3.234 35.766 32.500 0.052 0.000 1.326 70 K HN -0.945 7.296 8.250 0.063 0.047 0.433 71 L N 6.412 127.665 121.223 0.050 0.000 2.287 71 L HA 0.545 5.018 4.340 0.057 -0.100 0.287 71 L C -2.410 174.466 176.870 0.010 0.000 1.022 71 L CA -1.288 53.572 54.840 0.033 0.000 0.814 71 L CB 3.423 45.484 42.059 0.004 0.000 1.217 71 L HN 1.055 9.309 8.230 0.041 0.000 0.420 72 T N 4.698 119.270 114.554 0.029 0.000 2.823 72 T HA 0.501 4.859 4.350 0.013 0.000 0.279 72 T C -0.878 173.846 174.700 0.039 0.000 0.998 72 T CA -1.585 60.530 62.100 0.025 0.000 0.994 72 T CB 0.968 69.851 68.868 0.025 0.000 0.960 72 T HN 0.937 9.098 8.240 0.041 0.103 0.448 73 C N -0.253 119.070 119.300 0.037 0.000 3.312 73 C HA 0.737 5.420 4.460 0.039 -0.199 0.332 73 C C -2.112 172.896 174.990 0.030 0.000 1.340 73 C CA -2.401 56.646 59.018 0.048 0.000 1.265 73 C CB 3.733 31.535 27.740 0.103 0.000 1.563 73 C HN 0.381 8.625 8.230 0.024 0.000 0.471 74 R N 1.237 121.748 120.500 0.018 0.000 2.230 74 R HA 0.448 4.789 4.340 0.000 0.000 0.337 74 R C -2.154 174.138 176.300 -0.014 0.000 1.063 74 R CA -3.113 52.987 56.100 0.000 0.000 0.935 74 R CB 1.938 32.235 30.300 -0.004 0.000 1.121 74 R HN 0.765 8.938 8.270 0.018 0.107 0.486 75 P HA 0.355 4.960 4.420 -0.024 -0.200 0.276 75 P C -1.752 175.485 177.300 -0.106 0.000 1.264 75 P CA -0.706 62.362 63.100 -0.053 0.000 0.769 75 P CB 0.088 31.746 31.700 -0.071 0.000 0.840 76 K N 2.185 122.519 120.400 -0.110 0.000 2.259 76 K HA 0.277 4.493 4.320 -0.173 0.000 0.252 76 K C -1.088 175.380 176.600 -0.220 0.000 0.936 76 K CA -2.466 53.725 56.287 -0.159 0.000 0.810 76 K CB 1.498 33.927 32.500 -0.119 0.000 1.143 76 K HN 0.514 8.587 8.250 -0.085 0.126 0.427 77 T N 2.247 116.591 114.554 -0.350 0.000 2.888 77 T HA -0.114 4.223 4.350 -0.267 -0.147 0.301 77 T C 1.399 175.885 174.700 -0.358 0.000 1.001 77 T CA 0.350 62.216 62.100 -0.388 0.000 1.147 77 T CB 1.596 70.127 68.868 -0.562 0.000 0.931 77 T HN -0.119 7.878 8.240 -0.405 0.000 0.541 78 V N 7.334 127.117 119.914 -0.219 0.000 3.078 78 V HA -0.272 3.767 4.120 -0.134 0.000 0.265 78 V C 0.289 176.295 176.094 -0.148 0.000 1.122 78 V CA 1.735 63.946 62.300 -0.148 0.000 1.141 78 V CB 0.021 31.793 31.823 -0.085 0.000 0.735 78 V HN 0.468 8.549 8.190 -0.182 0.000 0.498 79 D N -1.055 119.222 120.400 -0.204 0.000 2.218 79 D HA -0.184 4.421 4.640 -0.058 0.000 0.204 79 D C 0.732 176.992 176.300 -0.067 0.000 0.976 79 D CA 1.853 55.779 54.000 -0.123 0.000 0.853 79 D CB 0.391 41.129 40.800 -0.102 0.000 0.939 79 D HN -0.599 7.549 8.370 -0.266 0.062 0.481 80 G N -4.802 103.863 108.800 -0.225 0.000 2.540 80 G HA2 0.156 4.187 3.960 0.118 0.000 0.163 80 G HA3 0.156 4.417 3.960 0.503 0.000 0.163 80 G C 0.072 174.970 174.900 -0.004 0.000 1.501 80 G CA 0.045 45.180 45.100 0.059 0.000 0.715 80 G HN -0.695 7.285 8.290 -0.463 0.032 1.086 81 G N 0.727 109.364 108.800 -0.271 0.000 2.138 81 G HA2 -0.276 3.626 3.960 -0.169 0.000 0.193 81 G HA3 -0.276 3.665 3.960 -0.031 0.000 0.193 81 G C -1.654 173.210 174.900 -0.061 0.000 0.998 81 G CA -0.051 44.969 45.100 -0.133 0.000 0.668 81 G HN 0.339 8.198 8.290 -0.569 0.090 0.516 82 F N -4.223 115.705 119.950 -0.036 0.000 2.492 82 F HA 0.503 5.009 4.527 -0.035 0.000 0.327 82 F C -1.775 173.991 175.800 -0.057 0.000 1.079 82 F CA -2.196 55.780 58.000 -0.039 0.000 0.967 82 F CB 1.341 40.322 39.000 -0.031 0.000 1.169 82 F HN -1.077 6.602 8.300 -1.034 0.000 0.472 83 R N 0.020 120.575 120.500 0.093 0.000 4.263 83 R HA 0.080 4.434 4.340 0.023 0.000 0.254 83 R C -1.852 174.442 176.300 -0.010 0.000 0.905 83 R CA 0.255 56.346 56.100 -0.013 0.000 0.690 83 R CB 1.444 31.657 30.300 -0.145 0.000 1.942 83 R HN 0.223 8.572 8.270 0.131 0.000 0.391 84 E N -0.377 119.785 120.200 -0.064 0.000 2.359 84 E HA 0.350 4.699 4.350 -0.001 0.000 0.266 84 E C -1.697 174.886 176.600 -0.028 0.000 0.920 84 E CA -2.111 54.272 56.400 -0.028 0.000 0.788 84 E CB 2.983 32.673 29.700 -0.018 0.000 1.279 84 E HN -0.050 8.233 8.360 -0.128 0.000 0.438 85 R N 0.801 121.301 120.500 0.001 0.000 2.500 85 R HA -0.029 4.310 4.340 -0.002 0.000 0.275 85 R C -0.450 175.863 176.300 0.022 0.000 1.051 85 R CA 0.051 56.155 56.100 0.007 0.000 1.088 85 R CB 0.890 31.198 30.300 0.013 0.000 1.063 85 R HN 0.288 8.565 8.270 0.011 0.000 0.511 86 Q N 0.552 120.365 119.800 0.022 0.000 2.833 86 Q HA 0.280 4.646 4.340 0.044 0.000 0.340 86 Q C -2.054 173.958 176.000 0.021 0.000 0.800 86 Q CA -0.916 54.907 55.803 0.034 0.000 0.821 86 Q CB 5.046 33.814 28.738 0.049 0.000 1.340 86 Q HN 0.382 8.662 8.270 0.016 0.000 0.515 87 G N -1.535 107.275 108.800 0.016 0.000 2.755 87 G HA2 0.615 4.688 3.960 -0.009 0.000 0.297 87 G HA3 0.615 4.583 3.960 0.013 0.000 0.297 87 G C -2.354 172.539 174.900 -0.012 0.000 1.441 87 G CA 0.127 45.227 45.100 0.001 0.000 0.964 87 G HN 0.032 8.337 8.290 0.026 0.000 0.540 88 I N 1.816 122.360 120.570 -0.044 0.000 2.498 88 I HA 0.431 4.599 4.170 -0.003 0.000 0.290 88 I C -2.512 173.622 176.117 0.029 0.000 1.032 88 I CA -2.287 58.985 61.300 -0.047 0.000 1.073 88 I CB 3.842 41.712 38.000 -0.216 0.000 1.251 88 I HN 0.901 9.078 8.210 -0.055 0.000 0.426 89 D N 7.599 128.066 120.400 0.110 0.000 2.345 89 D HA -0.024 4.771 4.640 0.116 -0.085 0.247 89 D C -1.071 175.397 176.300 0.281 0.000 1.108 89 D CA -0.087 54.006 54.000 0.155 0.000 0.894 89 D CB 0.938 41.817 40.800 0.132 0.000 1.203 89 D HN 0.288 8.728 8.370 0.115 0.000 0.430 90 L N -0.681 120.702 121.223 0.266 0.000 2.828 90 L HA 0.231 4.928 4.340 0.595 0.000 0.233 90 L C 0.468 177.512 176.870 0.291 0.000 1.250 90 L CA -1.305 53.768 54.840 0.388 0.000 1.125 90 L CB -1.642 40.650 42.059 0.389 0.000 1.432 90 L HN 0.590 8.813 8.230 0.194 0.123 0.444 91 N N 0.811 119.629 118.700 0.196 0.000 2.336 91 N HA 0.079 4.876 4.740 0.095 0.000 0.189 91 N C 0.444 175.951 175.510 -0.006 0.000 1.113 91 N CA 1.632 54.732 53.050 0.083 0.000 0.858 91 N CB 0.429 38.942 38.487 0.042 0.000 0.970 91 N HN -0.503 8.100 8.380 0.233 -0.083 0.471 92 R N -2.967 117.497 120.500 -0.059 0.000 2.265 92 R HA 0.043 4.205 4.340 -0.298 0.000 0.194 92 R C -1.250 174.998 176.300 -0.087 0.000 0.931 92 R CA 0.850 56.788 56.100 -0.269 0.000 1.032 92 R CB 0.841 30.693 30.300 -0.747 0.000 0.980 92 R HN -0.070 8.162 8.270 0.061 0.075 0.497 93 I N 0.247 120.901 120.570 0.140 0.000 2.322 93 I HA 0.179 4.446 4.170 0.163 0.000 0.292 93 I C -1.210 175.031 176.117 0.208 0.000 1.060 93 I CA -1.831 59.583 61.300 0.190 0.000 1.309 93 I CB -1.934 36.182 38.000 0.194 0.000 1.415 93 I HN -0.884 7.412 8.210 0.211 0.041 0.492 94 Q N 6.575 126.434 119.800 0.099 0.000 2.306 94 Q HA 0.356 4.807 4.340 0.184 0.000 0.269 94 Q C -1.706 174.358 176.000 0.107 0.000 1.053 94 Q CA -2.191 53.678 55.803 0.110 0.000 0.879 94 Q CB 4.350 33.098 28.738 0.016 0.000 1.344 94 Q HN 0.477 8.773 8.270 0.043 0.000 0.464 95 N N -0.215 118.558 118.700 0.121 0.000 2.491 95 N HA 0.362 5.326 4.740 0.076 -0.179 0.274 95 N C -1.262 174.281 175.510 0.055 0.000 1.023 95 N CA -1.091 52.020 53.050 0.101 0.000 0.902 95 N CB 1.493 40.079 38.487 0.165 0.000 1.267 95 N HN 0.261 8.715 8.380 0.123 0.000 0.503 96 V N 4.034 123.967 119.914 0.032 0.000 2.357 96 V HA 0.247 4.372 4.120 0.009 0.000 0.284 96 V C -0.576 175.523 176.094 0.009 0.000 1.018 96 V CA -2.211 60.096 62.300 0.012 0.000 0.841 96 V CB 2.919 34.743 31.823 0.000 0.000 0.991 96 V HN 0.743 8.864 8.190 0.033 0.088 0.437 97 N N 7.264 125.963 118.700 -0.001 0.000 2.735 97 N HA -0.358 4.369 4.740 -0.022 0.000 0.248 97 N C -0.368 175.141 175.510 -0.001 0.000 1.083 97 N CA 1.371 54.415 53.050 -0.010 0.000 0.703 97 N CB -0.480 38.001 38.487 -0.009 0.000 1.005 97 N HN 0.947 9.324 8.380 -0.005 0.000 0.550 98 G N -7.000 101.807 108.800 0.012 0.000 2.225 98 G HA2 -0.502 3.594 3.960 0.051 0.000 0.254 98 G HA3 -0.502 3.472 3.960 0.023 0.000 0.254 98 G C -1.090 173.839 174.900 0.048 0.000 0.988 98 G CA 0.505 45.625 45.100 0.034 0.000 0.625 98 G HN 0.421 8.700 8.290 0.014 0.019 0.527 99 R N 0.762 121.283 120.500 0.035 0.000 2.221 99 R HA 0.315 4.676 4.340 0.036 0.000 0.327 99 R C -1.252 175.069 176.300 0.035 0.000 1.033 99 R CA -1.357 54.763 56.100 0.033 0.000 0.887 99 R CB 0.875 31.189 30.300 0.024 0.000 1.057 99 R HN -0.177 7.901 8.270 0.026 0.207 0.455 100 L N 5.797 127.037 121.223 0.029 0.000 2.369 100 L HA 0.296 4.826 4.340 0.024 -0.176 0.279 100 L C -0.611 176.273 176.870 0.024 0.000 1.108 100 L CA 0.320 55.166 54.840 0.011 0.000 0.852 100 L CB 0.732 42.765 42.059 -0.044 0.000 1.169 100 L HN 0.404 8.651 8.230 0.029 0.000 0.452 101 V N 5.342 125.277 119.914 0.035 0.000 2.876 101 V HA 0.222 4.390 4.120 0.081 0.000 0.312 101 V C -1.661 174.485 176.094 0.086 0.000 1.085 101 V CA -1.753 60.583 62.300 0.059 0.000 0.945 101 V CB 4.476 36.316 31.823 0.029 0.000 1.017 101 V HN 0.759 8.968 8.190 0.031 0.000 0.428 102 F N 6.799 126.745 119.950 -0.007 0.000 2.467 102 F HA 0.119 4.627 4.527 -0.032 0.000 0.362 102 F C -1.220 174.545 175.800 -0.059 0.000 1.090 102 F CA 0.450 58.435 58.000 -0.024 0.000 1.202 102 F CB 0.704 39.717 39.000 0.020 0.000 1.113 102 F HN 0.153 8.607 8.300 0.258 0.000 0.541 103 Q N 0.000 119.252 119.800 -0.914 0.000 2.315 103 Q HA 0.000 3.865 4.340 -0.792 0.000 0.214 103 Q CA 0.000 55.305 55.803 -0.830 0.000 1.022 103 Q CB 0.000 28.516 28.738 -0.371 0.000 1.108 103 Q HN 0.000 7.775 8.270 -0.652 0.104 0.481