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 1vzs_1_A DATA FIRST_RESID 1 DATA SEQUENCE NKELDPVQKL FVDKIREYRT KRQTSGGPVD AGPEYQQDLD RELFKLKQMY DATA SEQUENCE GKADMNTFPN FTFEDPKFEV VEKPQS 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 N HA 0.000 4.741 4.740 0.002 0.000 0.000 1 N C 0.000 175.511 175.510 0.001 0.000 0.000 1 N CA 0.000 53.052 53.050 0.003 0.000 0.000 1 N CB 0.000 38.491 38.487 0.006 0.000 0.000 2 K N 1.347 121.746 120.400 -0.002 0.000 1.965 2 K HA -0.127 4.190 4.320 -0.004 0.000 0.214 2 K C 0.538 177.133 176.600 -0.007 0.000 1.042 2 K CA 1.342 57.626 56.287 -0.005 0.000 0.950 2 K CB 0.273 32.768 32.500 -0.008 0.000 0.733 2 K HN 0.443 8.692 8.250 -0.002 0.000 0.441 3 E N -2.924 117.270 120.200 -0.010 0.000 3.315 3 E HA 0.039 4.383 4.350 -0.010 0.000 0.153 3 E C -1.858 174.732 176.600 -0.016 0.000 0.934 3 E CA -0.263 56.128 56.400 -0.015 0.000 1.426 3 E CB 0.145 29.830 29.700 -0.025 0.000 1.048 3 E HN -0.047 8.307 8.360 -0.010 0.000 0.422 4 L N 0.782 122.000 121.223 -0.009 0.000 3.679 4 L HA 0.125 4.461 4.340 -0.006 0.000 0.250 4 L C -2.253 174.617 176.870 -0.001 0.000 0.994 4 L CA 0.674 55.510 54.840 -0.007 0.000 1.310 4 L CB 1.574 43.626 42.059 -0.012 0.000 1.929 4 L HN -0.593 7.634 8.230 -0.006 0.000 0.672 5 D N 6.354 126.757 120.400 0.005 0.000 2.383 5 D HA 0.337 4.981 4.640 0.006 0.000 0.248 5 D C -0.394 175.911 176.300 0.008 0.000 1.170 5 D CA -1.376 52.629 54.000 0.008 0.000 0.977 5 D CB 0.753 41.562 40.800 0.014 0.000 1.120 5 D HN -0.057 8.317 8.370 0.007 0.000 0.481 6 P HA -0.035 4.387 4.420 0.004 0.000 0.232 6 P C -1.784 175.521 177.300 0.008 0.000 1.738 6 P CA 0.443 63.547 63.100 0.006 0.000 0.948 6 P CB -1.428 30.276 31.700 0.005 0.000 1.943 7 V N 0.220 120.140 119.914 0.010 0.000 3.520 7 V HA -0.072 4.049 4.120 0.003 0.000 0.221 7 V C 0.312 176.417 176.094 0.018 0.000 1.677 7 V CA 1.840 64.146 62.300 0.010 0.000 0.904 7 V CB 0.161 31.994 31.823 0.016 0.000 0.955 7 V HN 0.065 8.180 8.190 0.011 0.082 0.469 8 Q N 1.586 121.406 119.800 0.034 0.000 2.234 8 Q HA -0.287 4.123 4.340 0.117 0.000 0.206 8 Q C 1.391 177.422 176.000 0.053 0.000 0.980 8 Q CA 3.758 59.598 55.803 0.061 0.000 0.869 8 Q CB -0.072 28.686 28.738 0.032 0.000 0.912 8 Q HN 0.458 8.745 8.270 0.028 0.000 0.436 9 K N -1.572 118.841 120.400 0.022 0.000 2.063 9 K HA -0.336 3.990 4.320 0.010 0.000 0.208 9 K C 2.426 179.034 176.600 0.013 0.000 1.048 9 K CA 3.022 59.316 56.287 0.013 0.000 0.928 9 K CB -0.843 31.659 32.500 0.003 0.000 0.713 9 K HN -0.707 7.521 8.250 0.015 0.032 0.442 10 L N -4.339 116.881 121.223 -0.005 0.000 2.187 10 L HA -0.256 4.071 4.340 -0.022 0.000 0.213 10 L C 0.745 177.566 176.870 -0.081 0.000 1.100 10 L CA 2.705 57.522 54.840 -0.039 0.000 0.765 10 L CB -0.625 41.399 42.059 -0.058 0.000 0.904 10 L HN -0.532 7.593 8.230 -0.004 0.103 0.437 11 F N -1.315 118.494 119.950 -0.235 0.000 2.060 11 F HA -0.172 3.992 4.527 -0.605 0.000 0.295 11 F C 2.046 177.704 175.800 -0.236 0.000 1.120 11 F CA 2.090 59.860 58.000 -0.383 0.000 1.205 11 F CB 0.597 39.359 39.000 -0.397 0.000 0.986 11 F HN -0.726 7.449 8.300 0.054 0.157 0.470 12 V N -1.464 118.522 119.914 0.121 0.000 2.546 12 V HA -0.503 3.650 4.120 0.055 0.000 0.254 12 V C 1.474 177.607 176.094 0.066 0.000 1.076 12 V CA 3.385 65.721 62.300 0.059 0.000 1.087 12 V CB -0.955 30.876 31.823 0.014 0.000 0.674 12 V HN -0.727 7.526 8.190 0.104 0.000 0.470 13 D N -2.840 117.589 120.400 0.047 0.000 2.325 13 D HA 0.014 4.687 4.640 0.054 0.000 0.225 13 D C 0.337 176.668 176.300 0.052 0.000 1.096 13 D CA 1.112 55.138 54.000 0.043 0.000 0.844 13 D CB 0.064 40.877 40.800 0.021 0.000 0.925 13 D HN -0.682 7.562 8.370 0.036 0.147 0.513 14 K N -1.711 118.720 120.400 0.052 0.000 2.367 14 K HA 0.123 4.486 4.320 0.072 0.000 0.198 14 K C 1.805 178.501 176.600 0.161 0.000 1.132 14 K CA 0.746 57.059 56.287 0.045 0.000 0.941 14 K CB 1.738 34.136 32.500 -0.170 0.000 1.052 14 K HN 0.067 8.147 8.250 0.069 0.212 0.507 15 I N -3.997 116.689 120.570 0.193 0.000 2.928 15 I HA -0.129 4.073 4.170 0.054 0.000 0.266 15 I C 0.510 176.984 176.117 0.595 0.000 1.234 15 I CA 2.194 63.724 61.300 0.383 0.000 1.483 15 I CB -0.949 37.229 38.000 0.297 0.000 1.097 15 I HN -0.229 8.081 8.210 0.166 0.000 0.455 16 R N -1.252 119.431 120.500 0.305 0.000 2.334 16 R HA -0.071 4.386 4.340 0.194 0.000 0.220 16 R C 0.264 176.681 176.300 0.194 0.000 0.917 16 R CA 1.485 57.708 56.100 0.203 0.000 1.073 16 R CB -0.076 30.291 30.300 0.110 0.000 1.056 16 R HN -0.214 8.221 8.270 0.225 -0.031 0.506 17 E N -0.728 119.637 120.200 0.275 0.000 2.434 17 E HA -0.047 4.394 4.350 0.152 0.000 0.207 17 E C 0.270 177.034 176.600 0.273 0.000 0.929 17 E CA 0.888 57.417 56.400 0.216 0.000 1.001 17 E CB 1.538 31.339 29.700 0.168 0.000 1.016 17 E HN -0.247 8.128 8.360 0.376 0.211 0.502 18 Y N -2.579 117.801 120.300 0.134 0.000 2.503 18 Y HA 0.173 4.796 4.550 0.122 0.000 0.277 18 Y C 1.036 177.018 175.900 0.136 0.000 1.102 18 Y CA -0.548 57.642 58.100 0.151 0.000 1.261 18 Y CB 0.126 38.725 38.460 0.232 0.000 1.096 18 Y HN -0.705 8.070 8.280 0.826 0.000 0.546 19 R N -0.147 119.983 120.500 -0.616 0.000 2.161 19 R HA -0.272 3.631 4.340 -0.728 0.000 0.213 19 R C 1.574 177.784 176.300 -0.150 0.000 1.055 19 R CA 3.399 59.152 56.100 -0.579 0.000 0.996 19 R CB 0.036 30.080 30.300 -0.427 0.000 0.901 19 R HN -0.758 7.464 8.270 -0.081 0.000 0.456 20 T N -1.121 113.423 114.554 -0.018 0.000 2.788 20 T HA -0.314 4.085 4.350 0.082 0.000 0.268 20 T C 1.448 176.158 174.700 0.017 0.000 1.044 20 T CA 3.494 65.622 62.100 0.046 0.000 1.139 20 T CB -0.415 68.500 68.868 0.078 0.000 0.867 20 T HN 0.149 8.380 8.240 0.022 0.022 0.454 21 K N -0.846 119.558 120.400 0.006 0.000 2.057 21 K HA -0.230 4.099 4.320 0.016 0.000 0.206 21 K C 1.676 178.263 176.600 -0.021 0.000 1.050 21 K CA 2.742 59.033 56.287 0.007 0.000 0.935 21 K CB -0.457 32.061 32.500 0.031 0.000 0.715 21 K HN -0.146 8.098 8.250 0.010 0.013 0.439 22 R N -2.572 117.893 120.500 -0.057 0.000 2.148 22 R HA -0.237 4.075 4.340 -0.047 0.000 0.227 22 R C 2.645 178.906 176.300 -0.065 0.000 1.103 22 R CA 2.437 58.497 56.100 -0.067 0.000 0.983 22 R CB -0.008 30.227 30.300 -0.108 0.000 0.874 22 R HN -0.608 7.525 8.270 -0.089 0.084 0.451 23 Q N -1.814 117.949 119.800 -0.062 0.000 1.948 23 Q HA -0.332 3.931 4.340 -0.128 0.000 0.205 23 Q C 0.998 176.949 176.000 -0.082 0.000 0.992 23 Q CA 3.250 58.998 55.803 -0.090 0.000 0.849 23 Q CB -0.004 28.693 28.738 -0.068 0.000 0.918 23 Q HN -0.344 7.761 8.270 -0.049 0.136 0.421 24 T N -2.672 111.853 114.554 -0.049 0.000 13.359 24 T HA -0.403 3.933 4.350 -0.023 0.000 0.419 24 T C 0.492 175.161 174.700 -0.051 0.000 1.441 24 T CA 2.802 64.879 62.100 -0.038 0.000 2.357 24 T CB -1.595 67.254 68.868 -0.032 0.000 2.803 24 T HN -0.364 7.857 8.240 -0.032 0.000 0.589 25 S N 3.250 118.913 115.700 -0.062 0.000 2.690 25 S HA 0.132 4.553 4.470 -0.082 0.000 0.227 25 S C -1.606 172.953 174.600 -0.068 0.000 0.750 25 S CA 0.710 58.870 58.200 -0.066 0.000 1.015 25 S CB 2.011 65.185 63.200 -0.043 0.000 1.556 25 S HN -0.174 8.093 8.310 -0.060 0.007 0.487 26 G N -0.158 108.592 108.800 -0.083 0.000 1.882 26 G HA2 0.092 4.018 3.960 -0.056 0.000 0.256 26 G HA3 0.092 4.005 3.960 -0.079 0.000 0.256 26 G C -2.330 172.525 174.900 -0.076 0.000 2.065 26 G CA 0.746 45.802 45.100 -0.074 0.000 0.882 26 G HN -0.361 7.871 8.290 -0.097 0.000 0.574 27 G N 1.883 110.629 108.800 -0.090 0.000 2.677 27 G HA2 0.400 4.305 3.960 -0.090 0.000 0.283 27 G HA3 0.400 4.324 3.960 -0.059 0.000 0.283 27 G C -2.875 171.984 174.900 -0.068 0.000 1.221 27 G CA -0.216 44.838 45.100 -0.078 0.000 0.851 27 G HN 0.034 8.263 8.290 -0.102 0.000 0.504 28 P HA 0.081 4.488 4.420 -0.023 0.000 0.274 28 P C -0.467 176.817 177.300 -0.026 0.000 1.246 28 P CA -0.450 62.634 63.100 -0.027 0.000 0.795 28 P CB 0.344 32.040 31.700 -0.007 0.000 1.006 29 V N 1.681 121.594 119.914 -0.001 0.000 3.806 29 V HA -0.307 3.824 4.120 0.018 0.000 0.541 29 V C 0.515 176.601 176.094 -0.014 0.000 0.683 29 V CA 0.387 62.696 62.300 0.015 0.000 2.106 29 V CB 0.810 32.675 31.823 0.070 0.000 2.499 29 V HN 0.120 8.311 8.190 0.002 0.000 0.520 30 D N 3.200 123.602 120.400 0.004 0.000 2.239 30 D HA -0.376 4.251 4.640 -0.021 0.000 0.202 30 D C 0.304 176.570 176.300 -0.055 0.000 0.993 30 D CA 2.175 56.168 54.000 -0.012 0.000 0.874 30 D CB 0.109 40.917 40.800 0.014 0.000 0.922 30 D HN 0.342 8.726 8.370 0.024 0.000 0.464 31 A N -3.515 119.262 122.820 -0.072 0.000 2.822 31 A HA -0.222 3.794 4.320 -0.507 0.000 0.287 31 A C -0.357 177.112 177.584 -0.192 0.000 1.479 31 A CA -0.092 51.744 52.037 -0.335 0.000 0.779 31 A CB -1.380 17.351 19.000 -0.450 0.000 1.022 31 A HN -0.054 8.069 8.150 0.014 0.035 0.532 32 G N -1.536 107.287 108.800 0.038 0.000 2.418 32 G HA2 -0.086 3.922 3.960 0.080 0.000 0.276 32 G HA3 -0.086 3.883 3.960 0.015 0.000 0.276 32 G C 0.165 175.158 174.900 0.154 0.000 1.442 32 G CA -0.714 44.427 45.100 0.068 0.000 1.066 32 G HN -0.333 7.998 8.290 0.092 0.014 0.553 33 P HA 0.001 4.506 4.420 0.141 0.000 0.241 33 P C -0.981 176.401 177.300 0.137 0.000 1.191 33 P CA 0.936 64.112 63.100 0.127 0.000 0.771 33 P CB 0.349 32.088 31.700 0.066 0.000 0.929 34 E N -4.436 115.845 120.200 0.135 0.000 3.191 34 E HA 0.233 4.753 4.350 -0.014 -0.177 0.192 34 E C -0.816 175.787 176.600 0.004 0.000 0.972 34 E CA -0.998 55.423 56.400 0.035 0.000 1.266 34 E CB -1.108 28.599 29.700 0.011 0.000 1.076 34 E HN 0.168 8.563 8.360 0.156 0.058 0.462 35 Y N 0.225 120.524 120.300 -0.001 0.000 2.680 35 Y HA -0.202 4.347 4.550 -0.001 0.000 0.303 35 Y C 0.798 176.699 175.900 0.001 0.000 1.166 35 Y CA 0.515 58.615 58.100 -0.001 0.000 1.344 35 Y CB -1.298 37.161 38.460 -0.003 0.000 1.002 35 Y HN -0.591 7.980 8.280 0.485 0.000 0.537 36 Q N 0.886 120.157 119.800 -0.882 0.000 2.290 36 Q HA -0.472 3.260 4.340 -1.015 0.000 0.211 36 Q C 2.172 177.980 176.000 -0.320 0.000 0.991 36 Q CA 4.382 59.767 55.803 -0.697 0.000 0.893 36 Q CB -1.654 26.849 28.738 -0.392 0.000 0.913 36 Q HN 0.449 8.220 8.270 -0.681 0.091 0.428 37 Q N -1.041 118.645 119.800 -0.190 0.000 2.291 37 Q HA -0.285 4.004 4.340 -0.085 0.000 0.206 37 Q C 2.548 178.530 176.000 -0.030 0.000 0.976 37 Q CA 2.509 58.262 55.803 -0.083 0.000 0.875 37 Q CB -0.237 28.473 28.738 -0.046 0.000 0.927 37 Q HN -0.462 7.650 8.270 -0.188 0.045 0.450 38 D N -0.660 119.734 120.400 -0.009 0.000 2.327 38 D HA -0.045 4.633 4.640 0.062 0.000 0.205 38 D C 1.809 178.157 176.300 0.080 0.000 0.989 38 D CA 2.791 56.835 54.000 0.074 0.000 0.873 38 D CB 0.409 41.306 40.800 0.162 0.000 0.955 38 D HN 0.690 8.828 8.370 -0.058 0.197 0.515 39 L N -1.208 120.024 121.223 0.014 0.000 2.249 39 L HA -0.129 4.271 4.340 0.100 0.000 0.207 39 L C 1.010 177.901 176.870 0.035 0.000 1.090 39 L CA 2.249 57.112 54.840 0.038 0.000 0.802 39 L CB 0.273 42.315 42.059 -0.028 0.000 0.947 39 L HN -0.870 7.165 8.230 -0.117 0.126 0.453 40 D N -1.711 118.687 120.400 -0.003 0.000 2.194 40 D HA -0.228 4.442 4.640 0.050 0.000 0.204 40 D C 1.606 177.973 176.300 0.112 0.000 0.964 40 D CA 3.829 57.847 54.000 0.030 0.000 0.846 40 D CB 0.229 41.010 40.800 -0.032 0.000 0.962 40 D HN 0.419 8.756 8.370 -0.055 0.000 0.490 41 R N -1.294 119.271 120.500 0.108 0.000 2.115 41 R HA -0.242 4.293 4.340 0.324 0.000 0.230 41 R C 1.972 178.364 176.300 0.155 0.000 1.111 41 R CA 3.081 59.294 56.100 0.188 0.000 0.976 41 R CB 0.078 30.452 30.300 0.123 0.000 0.870 41 R HN -0.598 7.708 8.270 0.059 0.000 0.445 42 E N -1.401 118.858 120.200 0.099 0.000 2.076 42 E HA -0.220 4.150 4.350 0.034 0.000 0.190 42 E C 2.318 178.954 176.600 0.059 0.000 0.979 42 E CA 2.877 59.314 56.400 0.061 0.000 0.807 42 E CB -0.005 29.729 29.700 0.057 0.000 0.761 42 E HN -0.658 7.739 8.360 0.093 0.018 0.454 43 L N -2.917 118.370 121.223 0.107 0.000 2.217 43 L HA -0.056 4.325 4.340 0.068 0.000 0.211 43 L C 1.622 178.532 176.870 0.067 0.000 1.107 43 L CA 2.660 57.559 54.840 0.098 0.000 0.783 43 L CB -0.484 41.670 42.059 0.157 0.000 0.919 43 L HN -0.598 7.704 8.230 0.119 0.000 0.442 44 F N 0.127 120.053 119.950 -0.041 0.000 2.293 44 F HA -0.285 4.189 4.527 -0.089 0.000 0.300 44 F C 0.806 176.577 175.800 -0.048 0.000 1.086 44 F CA 1.578 59.542 58.000 -0.059 0.000 1.375 44 F CB -0.150 38.824 39.000 -0.043 0.000 1.045 44 F HN 0.098 8.415 8.300 0.240 0.128 0.516 45 K N -2.321 117.898 120.400 -0.301 0.000 2.147 45 K HA -0.341 3.600 4.320 -0.631 0.000 0.205 45 K C 2.031 178.483 176.600 -0.246 0.000 1.049 45 K CA 3.005 59.065 56.287 -0.378 0.000 0.936 45 K CB -0.457 31.927 32.500 -0.193 0.000 0.722 45 K HN -0.710 7.350 8.250 -0.091 0.136 0.446 46 L N -0.655 120.484 121.223 -0.140 0.000 1.989 46 L HA -0.390 3.924 4.340 -0.044 0.000 0.211 46 L C 1.723 178.662 176.870 0.116 0.000 1.071 46 L CA 3.115 57.949 54.840 -0.009 0.000 0.749 46 L CB -0.371 41.697 42.059 0.015 0.000 0.890 46 L HN -0.502 7.520 8.230 -0.125 0.133 0.431 47 K N -2.098 118.289 120.400 -0.021 0.000 2.228 47 K HA -0.394 3.923 4.320 -0.006 0.000 0.205 47 K C 2.639 179.241 176.600 0.004 0.000 1.045 47 K CA 3.037 59.314 56.287 -0.016 0.000 0.931 47 K CB -0.867 31.623 32.500 -0.017 0.000 0.727 47 K HN -0.336 7.857 8.250 -0.096 0.000 0.458 48 Q N -1.952 117.774 119.800 -0.124 0.000 2.137 48 Q HA -0.151 4.141 4.340 -0.079 0.000 0.198 48 Q C 2.348 178.310 176.000 -0.062 0.000 0.960 48 Q CA 2.593 58.318 55.803 -0.130 0.000 0.847 48 Q CB -0.343 28.232 28.738 -0.273 0.000 0.915 48 Q HN -0.582 7.403 8.270 -0.222 0.152 0.448 49 M N -0.490 119.070 119.600 -0.067 0.000 2.288 49 M HA -0.255 4.180 4.480 -0.075 0.000 0.266 49 M C 2.152 178.409 176.300 -0.071 0.000 1.072 49 M CA 3.462 58.708 55.300 -0.089 0.000 1.132 49 M CB 0.119 32.639 32.600 -0.134 0.000 1.386 49 M HN -0.266 7.867 8.290 -0.079 0.109 0.432 50 Y N -1.416 118.915 120.300 0.052 0.000 2.373 50 Y HA -0.276 4.364 4.550 0.149 0.000 0.293 50 Y C 2.752 178.685 175.900 0.056 0.000 1.129 50 Y CA 3.981 62.138 58.100 0.094 0.000 1.226 50 Y CB -1.008 37.508 38.460 0.094 0.000 1.000 50 Y HN 0.819 9.084 8.280 0.154 0.107 0.549 51 G N -2.378 106.514 108.800 0.153 0.000 2.443 51 G HA2 -0.252 3.747 3.960 0.065 0.000 0.219 51 G HA3 -0.252 3.773 3.960 0.108 0.000 0.219 51 G C 0.242 175.181 174.900 0.064 0.000 1.131 51 G CA 1.554 46.711 45.100 0.094 0.000 0.775 51 G HN -0.260 7.978 8.290 0.126 0.127 0.547 52 K N -0.743 119.682 120.400 0.041 0.000 2.350 52 K HA 0.082 4.417 4.320 0.024 0.000 0.196 52 K C 0.842 177.451 176.600 0.016 0.000 1.084 52 K CA -0.064 56.234 56.287 0.019 0.000 0.967 52 K CB 0.865 33.362 32.500 -0.004 0.000 0.950 52 K HN -0.735 7.409 8.250 0.034 0.126 0.512 53 A N -1.572 121.255 122.820 0.011 0.000 2.016 53 A HA -0.048 4.259 4.320 -0.022 0.000 0.217 53 A C 0.065 177.682 177.584 0.055 0.000 1.162 53 A CA 1.103 53.137 52.037 -0.006 0.000 0.662 53 A CB 0.763 19.712 19.000 -0.084 0.000 0.812 53 A HN 0.242 8.285 8.150 0.011 0.114 0.450 54 D N -3.726 116.746 120.400 0.121 0.000 2.907 54 D HA -0.341 4.461 4.640 0.169 -0.060 0.226 54 D C -0.987 175.443 176.300 0.216 0.000 1.141 54 D CA 1.274 55.365 54.000 0.152 0.000 0.779 54 D CB -1.123 39.731 40.800 0.090 0.000 1.095 54 D HN -0.162 8.154 8.370 0.130 0.131 0.430 55 M N -7.876 111.939 119.600 0.359 0.000 2.682 55 M HA -0.544 4.378 4.480 0.738 0.000 0.196 55 M C -0.861 175.585 176.300 0.244 0.000 0.542 55 M CA 1.007 56.598 55.300 0.485 0.000 0.593 55 M CB -2.139 30.738 32.600 0.462 0.000 2.183 55 M HN -0.137 8.356 8.290 0.377 0.023 0.663 56 N N -1.827 116.943 118.700 0.117 0.000 2.376 56 N HA -0.076 4.695 4.740 0.051 0.000 0.177 56 N C 1.580 177.071 175.510 -0.031 0.000 1.024 56 N CA 2.060 55.133 53.050 0.037 0.000 0.893 56 N CB 0.556 39.049 38.487 0.009 0.000 0.980 56 N HN -0.357 7.945 8.380 0.100 0.138 0.439 57 T N -1.071 113.419 114.554 -0.107 0.000 2.852 57 T HA -0.031 4.181 4.350 -0.231 0.000 0.256 57 T C -0.669 173.838 174.700 -0.323 0.000 1.038 57 T CA 1.653 63.573 62.100 -0.300 0.000 1.141 57 T CB 0.619 69.168 68.868 -0.533 0.000 0.869 57 T HN -0.404 7.789 8.240 -0.079 0.000 0.439 58 F N 0.465 120.473 119.950 0.096 0.000 2.391 58 F HA 0.273 4.811 4.527 0.018 0.000 0.359 58 F C -0.339 175.508 175.800 0.079 0.000 1.122 58 F CA -3.435 54.647 58.000 0.137 0.000 1.120 58 F CB -0.114 39.151 39.000 0.442 0.000 1.142 58 F HN -0.416 7.923 8.300 0.064 0.000 0.483 59 P HA -0.037 4.390 4.420 0.012 0.000 0.225 59 P C -1.512 175.728 177.300 -0.100 0.000 1.148 59 P CA 1.059 64.151 63.100 -0.013 0.000 0.779 59 P CB 0.424 32.072 31.700 -0.086 0.000 0.780 60 N N -6.611 111.964 118.700 -0.208 0.000 3.403 60 N HA -0.081 4.366 4.740 -0.489 0.000 0.154 60 N C -1.685 172.969 175.510 -1.426 0.000 1.072 60 N CA -0.743 51.880 53.050 -0.712 0.000 2.513 60 N CB -0.957 37.078 38.487 -0.752 0.000 1.437 60 N HN -0.480 7.797 8.380 -0.087 0.051 0.744 61 F N -7.017 112.842 119.950 -0.151 0.000 2.243 61 F HA -0.265 3.901 4.527 -0.602 0.000 0.267 61 F C -0.392 174.589 175.800 -1.364 0.000 1.052 61 F CA 0.109 57.716 58.000 -0.654 0.000 0.999 61 F CB -1.893 36.947 39.000 -0.267 0.000 1.310 61 F HN -0.496 7.917 8.300 0.189 0.000 0.787 62 T N 0.878 114.596 114.554 -1.393 0.000 3.246 62 T HA -0.168 3.806 4.350 -0.627 0.000 0.231 62 T C -0.361 173.887 174.700 -0.754 0.000 0.986 62 T CA -0.571 61.046 62.100 -0.804 0.000 1.340 62 T CB 1.375 70.073 68.868 -0.284 0.000 1.063 62 T HN -0.031 7.579 8.240 -1.051 0.000 0.427 63 F N -4.476 115.732 119.950 0.430 0.000 3.084 63 F HA -0.268 4.662 4.527 0.671 0.000 0.286 63 F C -1.500 174.545 175.800 0.408 0.000 0.855 63 F CA 0.424 58.714 58.000 0.483 0.000 1.091 63 F CB -2.431 36.727 39.000 0.264 0.000 1.177 63 F HN -0.168 8.401 8.300 0.449 0.000 0.542 64 E N -5.618 114.867 120.200 0.474 0.000 1.637 64 E HA -0.067 4.429 4.350 0.244 0.000 0.219 64 E C -1.235 175.519 176.600 0.258 0.000 1.053 64 E CA -0.068 56.514 56.400 0.302 0.000 1.275 64 E CB -0.153 29.705 29.700 0.264 0.000 4.322 64 E HN -0.343 8.308 8.360 0.543 0.034 0.847 65 D N 1.857 122.376 120.400 0.199 0.000 2.429 65 D HA -0.031 4.652 4.640 0.073 0.000 0.233 65 D C 0.843 177.248 176.300 0.174 0.000 1.202 65 D CA -0.121 53.945 54.000 0.109 0.000 0.879 65 D CB 0.351 41.144 40.800 -0.013 0.000 1.212 65 D HN -0.105 8.356 8.370 0.151 0.000 0.465 66 P HA -0.073 4.429 4.420 0.136 0.000 0.233 66 P C 0.587 177.943 177.300 0.093 0.000 1.167 66 P CA 1.219 64.381 63.100 0.103 0.000 0.770 66 P CB 0.328 32.060 31.700 0.055 0.000 0.837 67 K N -2.133 118.284 120.400 0.029 0.000 2.218 67 K HA -0.246 4.057 4.320 -0.029 0.000 0.205 67 K C 0.901 177.482 176.600 -0.032 0.000 1.046 67 K CA 2.314 58.575 56.287 -0.045 0.000 0.933 67 K CB -1.983 30.433 32.500 -0.139 0.000 0.728 67 K HN -0.143 8.059 8.250 0.013 0.055 0.454 68 F N -0.557 119.419 119.950 0.044 0.000 2.333 68 F HA -0.247 4.318 4.527 0.063 0.000 0.300 68 F C 0.199 176.024 175.800 0.040 0.000 1.083 68 F CA 2.441 60.477 58.000 0.059 0.000 1.395 68 F CB 0.210 39.262 39.000 0.086 0.000 1.056 68 F HN -0.745 7.647 8.300 0.221 0.041 0.529 69 E N 0.419 120.737 120.200 0.197 0.000 2.026 69 E HA -0.282 4.144 4.350 0.127 0.000 0.249 69 E C 0.245 176.895 176.600 0.083 0.000 1.273 69 E CA 1.236 57.708 56.400 0.120 0.000 0.991 69 E CB -0.955 28.794 29.700 0.081 0.000 1.076 69 E HN -0.056 8.242 8.360 0.182 0.171 0.438 70 V N 1.385 121.354 119.914 0.092 0.000 3.161 70 V HA 0.318 4.463 4.120 0.041 0.000 0.228 70 V C -0.217 175.909 176.094 0.052 0.000 1.415 70 V CA 0.844 63.180 62.300 0.060 0.000 1.285 70 V CB 1.445 33.301 31.823 0.056 0.000 1.100 70 V HN 0.009 8.263 8.190 0.120 0.008 0.478 71 V N 1.436 121.389 119.914 0.065 0.000 2.786 71 V HA 0.246 4.389 4.120 0.038 0.000 0.326 71 V C -1.531 174.592 176.094 0.048 0.000 1.185 71 V CA -0.173 62.156 62.300 0.048 0.000 1.355 71 V CB 0.853 32.702 31.823 0.042 0.000 1.275 71 V HN -0.345 7.899 8.190 0.090 0.000 0.611 72 E N 3.511 123.741 120.200 0.049 0.000 2.003 72 E HA 0.024 4.397 4.350 0.038 0.000 0.279 72 E C -0.698 175.918 176.600 0.027 0.000 1.132 72 E CA 0.590 57.014 56.400 0.039 0.000 0.888 72 E CB -0.094 29.632 29.700 0.043 0.000 1.056 72 E HN 0.223 8.614 8.360 0.051 0.000 0.399 73 K N 2.427 122.839 120.400 0.021 0.000 2.387 73 K HA 0.069 4.397 4.320 0.013 0.000 0.166 73 K C -2.344 174.263 176.600 0.012 0.000 2.438 73 K CA 0.578 56.874 56.287 0.015 0.000 1.319 73 K CB -0.313 32.197 32.500 0.015 0.000 2.710 73 K HN 0.037 8.300 8.250 0.022 0.000 0.450 74 P HA -0.004 4.421 4.420 0.009 0.000 0.267 74 P C -0.203 177.102 177.300 0.008 0.000 1.201 74 P CA -0.063 63.044 63.100 0.011 0.000 0.775 74 P CB 0.508 32.216 31.700 0.013 0.000 0.854 75 Q N 1.853 121.656 119.800 0.006 0.000 1.967 75 Q HA -0.250 4.092 4.340 0.003 0.000 0.202 75 Q C 0.982 176.984 176.000 0.003 0.000 0.985 75 Q CA 1.516 57.321 55.803 0.003 0.000 0.839 75 Q CB -0.181 28.558 28.738 0.003 0.000 0.906 75 Q HN 0.165 8.439 8.270 0.006 0.000 0.423 76 S N 0.000 115.703 115.700 0.005 0.000 2.498 76 S HA 0.000 4.474 4.470 0.006 0.000 0.327 76 S CA 0.000 58.203 58.200 0.005 0.000 1.107 76 S CB 0.000 63.204 63.200 0.007 0.000 0.593 76 S HN 0.000 8.313 8.310 0.005 0.000 0.517