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 2kcv_1_A DATA FIRST_RESID 1 DATA SEQUENCE EDPEDPFTRY ALAQEHLKHD NASRALALFE ELVETDPDYV GTYYHLGKLY DATA SEQUENCE ERLDRTDDAI DTYAQGIEVA REEGTQKDLS ELQDAKLKAE GLEHHHHHH 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 E HA 0.000 4.373 4.350 0.038 0.000 0.291 1 E C 0.000 176.612 176.600 0.020 0.000 1.382 1 E CA 0.000 56.419 56.400 0.032 0.000 0.976 1 E CB 0.000 29.727 29.700 0.045 0.000 0.812 2 D N 4.658 125.068 120.400 0.017 0.000 2.342 2 D HA 0.376 5.019 4.640 0.006 0.000 0.243 2 D C -0.816 175.487 176.300 0.006 0.000 1.019 2 D CA -2.516 51.489 54.000 0.008 0.000 0.864 2 D CB 1.645 42.447 40.800 0.003 0.000 1.315 2 D HN -0.242 8.408 8.370 0.020 -0.268 0.468 3 P HA -0.073 4.342 4.420 -0.009 0.000 0.251 3 P C -0.920 176.372 177.300 -0.013 0.000 1.251 3 P CA 1.032 64.128 63.100 -0.007 0.000 0.763 3 P CB 0.578 32.275 31.700 -0.005 0.000 1.067 4 E N -3.078 117.116 120.200 -0.010 0.000 2.276 4 E HA -0.128 4.210 4.350 -0.019 0.000 0.193 4 E C -0.405 176.185 176.600 -0.017 0.000 0.983 4 E CA 0.239 56.630 56.400 -0.015 0.000 0.861 4 E CB 0.209 29.902 29.700 -0.011 0.000 0.817 4 E HN -0.102 8.153 8.360 -0.006 0.101 0.485 5 D N 1.305 121.699 120.400 -0.010 0.000 2.455 5 D HA 0.075 4.700 4.640 -0.024 0.000 0.241 5 D C -0.200 176.083 176.300 -0.028 0.000 1.138 5 D CA -0.116 53.877 54.000 -0.012 0.000 0.877 5 D CB 0.524 41.334 40.800 0.016 0.000 1.187 5 D HN -0.798 7.468 8.370 -0.002 0.102 0.451 6 P HA -0.229 4.110 4.420 -0.135 0.000 0.214 6 P C 1.541 178.743 177.300 -0.164 0.000 1.163 6 P CA 2.814 65.788 63.100 -0.210 0.000 0.883 6 P CB 0.232 31.667 31.700 -0.442 0.000 0.788 7 F N -2.539 117.255 119.950 -0.261 0.000 2.186 7 F HA -0.128 4.416 4.527 0.029 0.000 0.299 7 F C 1.493 177.376 175.800 0.140 0.000 1.090 7 F CA 3.079 61.064 58.000 -0.026 0.000 1.307 7 F CB -0.210 38.773 39.000 -0.028 0.000 1.019 7 F HN -0.124 8.161 8.300 -0.026 0.000 0.489 8 T N 1.310 115.909 114.554 0.075 0.000 2.737 8 T HA -0.354 3.978 4.350 -0.031 0.000 0.265 8 T C 2.223 176.888 174.700 -0.059 0.000 1.038 8 T CA 4.770 66.870 62.100 -0.001 0.000 1.144 8 T CB -0.419 68.472 68.868 0.039 0.000 0.866 8 T HN -0.673 7.615 8.240 0.116 0.022 0.434 9 R N -0.118 120.364 120.500 -0.030 0.000 2.148 9 R HA -0.283 4.021 4.340 -0.061 0.000 0.223 9 R C 2.000 178.244 176.300 -0.092 0.000 1.088 9 R CA 3.015 59.081 56.100 -0.056 0.000 0.985 9 R CB -0.864 29.407 30.300 -0.048 0.000 0.880 9 R HN -0.152 8.112 8.270 -0.008 0.000 0.451 10 Y N 2.440 122.654 120.300 -0.143 0.000 2.114 10 Y HA -0.419 4.073 4.550 -0.097 0.000 0.284 10 Y C 0.888 176.693 175.900 -0.159 0.000 1.143 10 Y CA 3.308 61.364 58.100 -0.073 0.000 1.135 10 Y CB -0.057 38.490 38.460 0.145 0.000 0.980 10 Y HN -0.403 7.946 8.280 0.114 0.000 0.499 11 A N -1.184 121.382 122.820 -0.422 0.000 1.933 11 A HA -0.238 3.905 4.320 -0.668 -0.223 0.218 11 A C 1.945 179.353 177.584 -0.293 0.000 1.175 11 A CA 2.341 54.084 52.037 -0.490 0.000 0.628 11 A CB -0.682 18.038 19.000 -0.467 0.000 0.814 11 A HN 0.037 8.042 8.150 -0.243 0.000 0.444 12 L N -1.598 119.504 121.223 -0.201 0.000 2.156 12 L HA -0.239 4.029 4.340 -0.120 0.000 0.208 12 L C 1.517 178.358 176.870 -0.050 0.000 1.095 12 L CA 2.346 57.120 54.840 -0.110 0.000 0.770 12 L CB -0.500 41.533 42.059 -0.044 0.000 0.914 12 L HN -0.168 7.857 8.230 -0.189 0.092 0.439 13 A N -0.942 121.759 122.820 -0.198 0.000 1.930 13 A HA -0.348 3.886 4.320 -0.143 0.000 0.217 13 A C 2.105 179.582 177.584 -0.179 0.000 1.175 13 A CA 2.986 54.812 52.037 -0.352 0.000 0.627 13 A CB -0.665 17.641 19.000 -1.156 0.000 0.815 13 A HN -0.064 7.726 8.150 -0.277 0.194 0.443 14 Q N -2.584 117.119 119.800 -0.160 0.000 2.124 14 Q HA -0.425 3.963 4.340 0.080 0.000 0.202 14 Q C 2.688 178.643 176.000 -0.075 0.000 0.977 14 Q CA 3.332 59.102 55.803 -0.054 0.000 0.850 14 Q CB -0.214 28.433 28.738 -0.153 0.000 0.901 14 Q HN -0.292 7.806 8.270 -0.286 0.000 0.429 15 E N -1.072 119.055 120.200 -0.122 0.000 2.106 15 E HA -0.280 3.941 4.350 -0.216 0.000 0.192 15 E C 2.619 179.135 176.600 -0.141 0.000 0.984 15 E CA 2.404 58.701 56.400 -0.172 0.000 0.806 15 E CB -0.652 28.951 29.700 -0.162 0.000 0.750 15 E HN -0.542 7.637 8.360 -0.141 0.096 0.458 16 H N -0.423 118.629 119.070 -0.031 0.000 2.387 16 H HA -0.192 4.434 4.556 0.117 0.000 0.299 16 H C 2.381 177.712 175.328 0.004 0.000 1.090 16 H CA 3.808 59.865 56.048 0.015 0.000 1.332 16 H CB 0.219 29.948 29.762 -0.055 0.000 1.386 16 H HN -0.151 8.063 8.280 0.007 0.071 0.516 17 L N -1.912 119.365 121.223 0.090 0.000 2.042 17 L HA -0.387 3.996 4.340 0.072 0.000 0.210 17 L C 2.725 179.597 176.870 0.004 0.000 1.076 17 L CA 3.202 58.076 54.840 0.057 0.000 0.749 17 L CB -0.363 41.740 42.059 0.073 0.000 0.893 17 L HN -0.065 8.213 8.230 0.081 0.000 0.432 18 K N -2.151 118.203 120.400 -0.075 0.000 2.211 18 K HA -0.246 4.017 4.320 -0.095 0.000 0.203 18 K C 1.623 178.110 176.600 -0.188 0.000 1.050 18 K CA 2.565 58.755 56.287 -0.161 0.000 0.945 18 K CB -0.121 32.222 32.500 -0.262 0.000 0.732 18 K HN -0.527 7.584 8.250 -0.087 0.087 0.451 19 H N -3.384 115.670 119.070 -0.026 0.000 2.533 19 H HA 0.112 4.651 4.556 -0.028 0.000 0.271 19 H C -0.843 174.486 175.328 0.000 0.000 1.000 19 H CA -0.240 55.792 56.048 -0.027 0.000 1.149 19 H CB -0.808 28.916 29.762 -0.062 0.000 1.375 19 H HN -0.526 7.580 8.280 -0.101 0.113 0.582 20 D N -2.750 117.705 120.400 0.092 0.000 3.046 20 D HA -0.365 4.375 4.640 0.049 -0.071 0.210 20 D C -0.259 176.087 176.300 0.076 0.000 1.124 20 D CA 2.008 56.048 54.000 0.067 0.000 0.986 20 D CB -0.929 39.903 40.800 0.052 0.000 1.118 20 D HN -0.192 8.010 8.370 0.054 0.201 0.416 21 N N 0.020 118.789 118.700 0.116 0.000 3.259 21 N HA 0.087 4.871 4.740 0.074 0.000 0.308 21 N C -0.657 174.903 175.510 0.083 0.000 1.334 21 N CA -0.848 52.270 53.050 0.115 0.000 1.202 21 N CB -1.108 37.507 38.487 0.212 0.000 1.485 21 N HN -0.136 8.240 8.380 0.153 0.096 0.549 22 A N 1.291 124.144 122.820 0.055 0.000 1.972 22 A HA -0.295 4.058 4.320 0.053 0.000 0.219 22 A C 1.183 178.769 177.584 0.004 0.000 1.169 22 A CA 3.166 55.225 52.037 0.038 0.000 0.635 22 A CB -0.043 18.978 19.000 0.036 0.000 0.810 22 A HN -0.444 7.647 8.150 0.053 0.092 0.446 23 S N -1.712 113.986 115.700 -0.004 0.000 2.370 23 S HA -0.373 4.088 4.470 -0.015 0.000 0.226 23 S C 2.141 176.694 174.600 -0.078 0.000 1.033 23 S CA 3.576 61.761 58.200 -0.025 0.000 1.011 23 S CB -0.369 62.824 63.200 -0.012 0.000 0.852 23 S HN 0.222 8.528 8.310 0.011 0.010 0.457 24 R N 0.302 120.728 120.500 -0.123 0.000 2.090 24 R HA -0.128 4.075 4.340 -0.229 0.000 0.228 24 R C 2.075 178.140 176.300 -0.392 0.000 1.110 24 R CA 1.594 57.523 56.100 -0.285 0.000 0.973 24 R CB -0.782 29.273 30.300 -0.408 0.000 0.869 24 R HN -0.649 7.483 8.270 -0.073 0.095 0.440 25 A N -0.288 122.362 122.820 -0.284 0.000 1.969 25 A HA -0.201 3.841 4.320 -0.463 0.000 0.218 25 A C 1.654 179.096 177.584 -0.236 0.000 1.169 25 A CA 2.818 54.676 52.037 -0.298 0.000 0.635 25 A CB -0.651 18.300 19.000 -0.082 0.000 0.810 25 A HN -0.245 7.809 8.150 -0.161 0.000 0.445 26 L N -0.685 120.485 121.223 -0.087 0.000 1.994 26 L HA -0.368 3.993 4.340 0.035 0.000 0.208 26 L C 1.522 178.357 176.870 -0.058 0.000 1.071 26 L CA 2.847 57.665 54.840 -0.037 0.000 0.745 26 L CB -0.551 41.480 42.059 -0.046 0.000 0.892 26 L HN -0.244 7.811 8.230 -0.088 0.122 0.431 27 A N -1.347 121.417 122.820 -0.094 0.000 1.908 27 A HA -0.294 4.000 4.320 -0.042 0.000 0.218 27 A C 2.474 179.993 177.584 -0.108 0.000 1.181 27 A CA 2.839 54.825 52.037 -0.085 0.000 0.627 27 A CB -0.725 18.215 19.000 -0.100 0.000 0.818 27 A HN -0.491 7.595 8.150 -0.107 0.000 0.445 28 L N -2.340 118.758 121.223 -0.208 0.000 1.989 28 L HA -0.431 3.805 4.340 -0.173 0.000 0.211 28 L C 2.570 179.347 176.870 -0.155 0.000 1.071 28 L CA 2.982 57.673 54.840 -0.249 0.000 0.749 28 L CB -0.262 41.538 42.059 -0.432 0.000 0.890 28 L HN -0.610 7.461 8.230 -0.264 0.000 0.431 29 F N -1.727 118.183 119.950 -0.066 0.000 2.146 29 F HA -0.294 4.225 4.527 -0.013 0.000 0.298 29 F C 2.545 178.289 175.800 -0.093 0.000 1.096 29 F CA 2.312 60.273 58.000 -0.066 0.000 1.275 29 F CB -0.962 37.978 39.000 -0.101 0.000 1.008 29 F HN -0.281 7.886 8.300 -0.223 0.000 0.480 30 E N -1.478 118.772 120.200 0.084 0.000 2.110 30 E HA -0.473 3.906 4.350 0.047 0.000 0.193 30 E C 2.231 178.850 176.600 0.032 0.000 0.988 30 E CA 3.389 59.817 56.400 0.046 0.000 0.804 30 E CB -0.531 29.199 29.700 0.051 0.000 0.745 30 E HN 0.110 8.512 8.360 0.070 0.000 0.458 31 E N 0.575 120.785 120.200 0.016 0.000 2.072 31 E HA -0.207 4.372 4.350 0.015 -0.221 0.190 31 E C 2.361 178.973 176.600 0.020 0.000 0.982 31 E CA 2.422 58.828 56.400 0.010 0.000 0.803 31 E CB 0.089 29.782 29.700 -0.012 0.000 0.755 31 E HN -0.501 7.861 8.360 0.003 0.000 0.453 32 L N -0.974 120.271 121.223 0.037 0.000 2.079 32 L HA -0.322 4.053 4.340 0.058 0.000 0.210 32 L C 2.832 179.714 176.870 0.020 0.000 1.081 32 L CA 2.935 57.815 54.840 0.066 0.000 0.752 32 L CB -0.045 42.118 42.059 0.173 0.000 0.896 32 L HN -0.209 7.973 8.230 0.041 0.073 0.433 33 V N -1.253 118.630 119.914 -0.051 0.000 2.244 33 V HA -0.496 3.486 4.120 -0.230 0.000 0.244 33 V C 1.655 177.769 176.094 0.033 0.000 1.042 33 V CA 3.890 66.127 62.300 -0.105 0.000 1.006 33 V CB 0.114 31.864 31.823 -0.121 0.000 0.641 33 V HN -0.371 7.793 8.190 -0.031 0.008 0.446 34 E N -2.139 118.086 120.200 0.041 0.000 2.153 34 E HA -0.273 4.120 4.350 0.071 0.000 0.194 34 E C 1.869 178.500 176.600 0.052 0.000 0.988 34 E CA 2.501 58.934 56.400 0.055 0.000 0.811 34 E CB -0.097 29.630 29.700 0.045 0.000 0.746 34 E HN -0.708 7.669 8.360 0.029 0.000 0.466 35 T N -3.680 110.900 114.554 0.042 0.000 2.939 35 T HA -0.033 4.338 4.350 0.036 0.000 0.254 35 T C 0.643 175.373 174.700 0.051 0.000 1.041 35 T CA 1.533 63.656 62.100 0.038 0.000 1.142 35 T CB 1.138 70.020 68.868 0.023 0.000 0.874 35 T HN -0.274 7.987 8.240 0.036 0.000 0.452 36 D N 1.857 122.296 120.400 0.066 0.000 2.441 36 D HA 0.423 5.114 4.640 0.085 0.000 0.287 36 D C -1.651 174.736 176.300 0.145 0.000 1.198 36 D CA -2.217 51.840 54.000 0.094 0.000 0.894 36 D CB 1.211 42.061 40.800 0.085 0.000 1.070 36 D HN -0.528 7.878 8.370 0.060 0.000 0.499 37 P HA -0.010 4.680 4.420 0.352 -0.059 0.226 37 P C 0.607 178.103 177.300 0.326 0.000 1.153 37 P CA 1.111 64.377 63.100 0.275 0.000 0.777 37 P CB 0.402 32.227 31.700 0.209 0.000 0.794 38 D N -3.069 117.468 120.400 0.227 0.000 2.144 38 D HA -0.212 4.528 4.640 0.167 0.000 0.200 38 D C -0.508 175.957 176.300 0.275 0.000 0.978 38 D CA 1.870 55.992 54.000 0.203 0.000 0.833 38 D CB 0.071 40.956 40.800 0.142 0.000 0.961 38 D HN 0.226 8.653 8.370 0.181 0.051 0.470 39 Y N 1.501 121.882 120.300 0.134 0.000 2.730 39 Y HA -0.135 4.452 4.550 0.062 0.000 0.357 39 Y C 0.384 176.392 175.900 0.180 0.000 1.167 39 Y CA -0.351 57.802 58.100 0.088 0.000 1.579 39 Y CB -0.535 37.934 38.460 0.016 0.000 1.262 39 Y HN -0.714 7.665 8.280 0.332 0.101 0.510 40 V N 8.628 128.541 119.914 -0.001 0.000 2.515 40 V HA -0.393 3.995 4.120 0.445 0.000 0.250 40 V C 1.562 177.595 176.094 -0.102 0.000 1.058 40 V CA 2.678 65.036 62.300 0.097 0.000 1.064 40 V CB -0.487 31.351 31.823 0.026 0.000 0.675 40 V HN -0.203 8.006 8.190 0.031 0.000 0.461 41 G N -3.137 105.265 108.800 -0.664 0.000 2.450 41 G HA2 -0.217 3.603 3.960 -0.233 0.000 0.220 41 G HA3 -0.217 3.032 3.960 -1.185 0.000 0.220 41 G C 1.156 175.825 174.900 -0.386 0.000 1.130 41 G CA 2.271 46.968 45.100 -0.673 0.000 0.760 41 G HN 0.336 8.000 8.290 -0.997 0.028 0.557 42 T N 4.038 118.294 114.554 -0.497 0.000 2.652 42 T HA -0.427 3.981 4.350 0.096 0.000 0.267 42 T C 1.381 175.990 174.700 -0.152 0.000 1.039 42 T CA 4.938 66.954 62.100 -0.141 0.000 1.153 42 T CB 0.115 68.904 68.868 -0.132 0.000 0.863 42 T HN -0.764 6.919 8.240 -0.901 0.017 0.428 43 Y N 0.330 120.622 120.300 -0.013 0.000 2.165 43 Y HA -0.435 4.096 4.550 -0.031 0.000 0.286 43 Y C 2.188 178.125 175.900 0.062 0.000 1.155 43 Y CA 3.553 61.662 58.100 0.015 0.000 1.164 43 Y CB -0.627 37.870 38.460 0.061 0.000 0.978 43 Y HN -0.713 7.575 8.280 0.014 0.000 0.513 44 Y N -0.770 119.668 120.300 0.230 0.000 2.030 44 Y HA -0.572 4.294 4.550 0.527 0.000 0.274 44 Y C 1.917 177.852 175.900 0.058 0.000 1.153 44 Y CA 4.101 62.354 58.100 0.255 0.000 1.115 44 Y CB -0.130 38.433 38.460 0.172 0.000 0.969 44 Y HN -0.738 7.820 8.280 0.463 0.000 0.488 45 H N -3.045 115.924 119.070 -0.169 0.000 2.423 45 H HA -0.293 4.031 4.556 -0.387 0.000 0.297 45 H C 2.396 177.248 175.328 -0.794 0.000 1.075 45 H CA 3.487 59.228 56.048 -0.511 0.000 1.342 45 H CB 0.677 30.072 29.762 -0.612 0.000 1.395 45 H HN -0.709 7.819 8.280 0.414 0.000 0.530 46 L N -0.108 120.702 121.223 -0.688 0.000 2.072 46 L HA -0.213 3.750 4.340 -0.627 0.000 0.205 46 L C 1.233 177.803 176.870 -0.499 0.000 1.079 46 L CA 2.000 56.480 54.840 -0.601 0.000 0.752 46 L CB -0.728 41.089 42.059 -0.402 0.000 0.906 46 L HN 0.303 8.198 8.230 -0.518 0.024 0.436 47 G N -1.960 106.598 108.800 -0.402 0.000 2.408 47 G HA2 -0.335 3.529 3.960 -0.161 0.000 0.217 47 G HA3 -0.335 2.874 3.960 -1.253 0.000 0.217 47 G C 1.136 175.913 174.900 -0.205 0.000 1.150 47 G CA 2.138 46.944 45.100 -0.490 0.000 0.776 47 G HN -0.175 7.894 8.290 -0.368 0.000 0.542 48 K N 2.185 122.468 120.400 -0.195 0.000 2.057 48 K HA -0.114 4.416 4.320 -0.053 -0.242 0.207 48 K C 2.517 179.049 176.600 -0.112 0.000 1.049 48 K CA 1.844 58.036 56.287 -0.158 0.000 0.931 48 K CB -0.643 31.650 32.500 -0.345 0.000 0.714 48 K HN -0.165 7.910 8.250 -0.292 0.000 0.440 49 L N -0.251 120.873 121.223 -0.165 0.000 2.093 49 L HA -0.297 4.009 4.340 -0.057 0.000 0.208 49 L C 1.869 178.709 176.870 -0.051 0.000 1.085 49 L CA 2.560 57.334 54.840 -0.111 0.000 0.755 49 L CB -0.584 41.397 42.059 -0.130 0.000 0.904 49 L HN -0.594 7.483 8.230 -0.255 0.000 0.435 50 Y N -1.835 118.422 120.300 -0.071 0.000 2.128 50 Y HA -0.543 3.988 4.550 -0.032 0.000 0.284 50 Y C 2.356 178.235 175.900 -0.034 0.000 1.154 50 Y CA 2.673 60.738 58.100 -0.058 0.000 1.149 50 Y CB -0.855 37.543 38.460 -0.104 0.000 0.976 50 Y HN -0.067 8.035 8.280 -0.181 0.070 0.505 51 E N -1.231 119.045 120.200 0.126 0.000 2.118 51 E HA -0.351 4.050 4.350 0.085 0.000 0.195 51 E C 3.168 179.802 176.600 0.057 0.000 0.992 51 E CA 2.717 59.165 56.400 0.080 0.000 0.804 51 E CB -0.511 29.229 29.700 0.067 0.000 0.741 51 E HN -0.296 8.127 8.360 0.104 0.000 0.458 52 R N -0.827 119.698 120.500 0.042 0.000 2.081 52 R HA -0.236 4.118 4.340 0.024 0.000 0.235 52 R C 1.971 178.297 176.300 0.043 0.000 1.131 52 R CA 2.616 58.734 56.100 0.030 0.000 0.960 52 R CB -0.033 30.276 30.300 0.016 0.000 0.856 52 R HN -0.614 7.576 8.270 0.033 0.100 0.436 53 L N -3.513 117.749 121.223 0.065 0.000 2.627 53 L HA 0.038 4.410 4.340 0.053 0.000 0.232 53 L C -1.048 175.863 176.870 0.069 0.000 1.150 53 L CA -0.486 54.398 54.840 0.072 0.000 0.917 53 L CB -0.595 41.526 42.059 0.102 0.000 1.104 53 L HN -0.681 7.500 8.230 0.080 0.097 0.445 54 D N -5.832 114.604 120.400 0.061 0.000 3.059 54 D HA -0.319 4.350 4.640 0.049 0.000 0.220 54 D C 0.314 176.641 176.300 0.045 0.000 1.169 54 D CA 1.982 56.011 54.000 0.049 0.000 0.902 54 D CB -0.828 39.993 40.800 0.036 0.000 1.116 54 D HN -0.601 7.613 8.370 0.059 0.191 0.417 55 R N -1.866 118.670 120.500 0.060 0.000 4.031 55 R HA 0.250 4.575 4.340 -0.024 0.000 0.269 55 R C 0.038 176.315 176.300 -0.039 0.000 1.668 55 R CA -2.498 53.601 56.100 -0.001 0.000 1.432 55 R CB -2.355 27.964 30.300 0.032 0.000 1.374 55 R HN -0.005 8.255 8.270 0.096 0.068 0.681 56 T N 2.552 117.116 114.554 0.015 0.000 2.833 56 T HA -0.352 4.030 4.350 0.053 0.000 0.269 56 T C 1.294 175.998 174.700 0.007 0.000 1.054 56 T CA 5.552 67.674 62.100 0.035 0.000 1.135 56 T CB -0.188 68.721 68.868 0.067 0.000 0.869 56 T HN -0.511 7.658 8.240 0.032 0.090 0.466 57 D N 0.888 121.288 120.400 -0.000 0.000 2.117 57 D HA -0.298 4.381 4.640 0.066 0.000 0.198 57 D C 1.852 178.099 176.300 -0.088 0.000 0.982 57 D CA 3.960 57.971 54.000 0.018 0.000 0.828 57 D CB 0.021 40.860 40.800 0.065 0.000 0.967 57 D HN 0.260 8.617 8.370 0.007 0.017 0.464 58 D N -0.787 119.461 120.400 -0.253 0.000 2.144 58 D HA -0.267 4.160 4.640 -0.355 0.000 0.200 58 D C 1.947 177.958 176.300 -0.482 0.000 0.978 58 D CA 3.348 57.033 54.000 -0.524 0.000 0.833 58 D CB -0.581 39.555 40.800 -1.107 0.000 0.961 58 D HN -0.694 7.534 8.370 -0.237 0.000 0.470 59 A N 0.272 122.906 122.820 -0.310 0.000 1.877 59 A HA -0.346 3.878 4.320 -0.160 0.000 0.216 59 A C 1.505 178.938 177.584 -0.251 0.000 1.186 59 A CA 3.287 55.193 52.037 -0.218 0.000 0.620 59 A CB -0.447 18.518 19.000 -0.058 0.000 0.822 59 A HN -0.268 7.626 8.150 -0.266 0.097 0.443 60 I N -2.379 118.163 120.570 -0.047 0.000 2.208 60 I HA -0.531 3.745 4.170 0.175 0.000 0.245 60 I C 1.635 177.703 176.117 -0.083 0.000 1.097 60 I CA 3.392 64.699 61.300 0.012 0.000 1.363 60 I CB -1.565 36.406 38.000 -0.048 0.000 1.051 60 I HN -0.280 7.904 8.210 -0.044 0.000 0.413 61 D N -0.264 120.065 120.400 -0.119 0.000 2.097 61 D HA -0.328 4.195 4.640 -0.195 0.000 0.195 61 D C 2.001 178.261 176.300 -0.066 0.000 0.989 61 D CA 3.989 57.917 54.000 -0.120 0.000 0.827 61 D CB 0.155 40.908 40.800 -0.079 0.000 0.966 61 D HN -0.511 7.779 8.370 -0.116 0.011 0.456 62 T N 2.309 116.833 114.554 -0.049 0.000 2.777 62 T HA -0.285 4.192 4.350 0.211 0.000 0.266 62 T C 2.484 177.224 174.700 0.066 0.000 1.040 62 T CA 4.637 66.779 62.100 0.071 0.000 1.141 62 T CB -0.078 68.824 68.868 0.057 0.000 0.868 62 T HN -0.309 7.864 8.240 -0.111 0.000 0.444 63 Y N 0.690 121.022 120.300 0.054 0.000 2.200 63 Y HA -0.389 4.193 4.550 0.053 0.000 0.290 63 Y C 2.203 178.052 175.900 -0.085 0.000 1.137 63 Y CA 2.392 60.494 58.100 0.003 0.000 1.163 63 Y CB -1.682 36.773 38.460 -0.010 0.000 0.988 63 Y HN 0.101 8.276 8.280 -0.175 0.000 0.518 64 A N -1.440 121.388 122.820 0.014 0.000 1.908 64 A HA -0.378 3.914 4.320 -0.047 0.000 0.218 64 A C 2.443 179.966 177.584 -0.103 0.000 1.181 64 A CA 3.233 55.215 52.037 -0.091 0.000 0.627 64 A CB -0.990 17.814 19.000 -0.325 0.000 0.818 64 A HN -0.103 8.049 8.150 0.005 0.000 0.445 65 Q N -1.969 117.742 119.800 -0.148 0.000 2.084 65 Q HA -0.201 4.275 4.340 -0.161 -0.232 0.202 65 Q C 3.246 178.874 176.000 -0.620 0.000 0.978 65 Q CA 2.571 58.209 55.803 -0.275 0.000 0.844 65 Q CB -0.173 28.470 28.738 -0.158 0.000 0.898 65 Q HN -0.205 8.003 8.270 -0.103 0.000 0.426 66 G N -0.563 107.815 108.800 -0.703 0.000 2.418 66 G HA2 -0.286 3.002 3.960 -1.120 0.000 0.217 66 G HA3 -0.286 3.529 3.960 -0.241 0.000 0.217 66 G C 1.267 176.020 174.900 -0.245 0.000 1.158 66 G CA 1.838 46.575 45.100 -0.606 0.000 0.771 66 G HN -0.110 7.849 8.290 -0.429 0.073 0.545 67 I N 2.046 122.538 120.570 -0.131 0.000 2.163 67 I HA -0.616 3.526 4.170 -0.047 0.000 0.243 67 I C 1.620 177.694 176.117 -0.072 0.000 1.085 67 I CA 4.159 65.419 61.300 -0.066 0.000 1.347 67 I CB -0.231 37.750 38.000 -0.031 0.000 1.044 67 I HN -0.011 8.043 8.210 -0.115 0.086 0.408 68 E N -1.210 118.936 120.200 -0.090 0.000 2.058 68 E HA -0.391 3.937 4.350 -0.036 0.000 0.194 68 E C 2.626 179.189 176.600 -0.061 0.000 0.997 68 E CA 3.296 59.658 56.400 -0.063 0.000 0.801 68 E CB -0.055 29.610 29.700 -0.058 0.000 0.746 68 E HN -0.689 7.601 8.360 -0.116 0.000 0.450 69 V N -5.324 114.529 119.914 -0.102 0.000 3.129 69 V HA -0.208 3.900 4.120 -0.021 0.000 0.259 69 V C 1.266 177.342 176.094 -0.031 0.000 1.116 69 V CA 2.565 64.833 62.300 -0.053 0.000 1.127 69 V CB -0.288 31.511 31.823 -0.040 0.000 0.742 69 V HN -0.822 7.261 8.190 -0.179 0.000 0.474 70 A N 1.572 124.362 122.820 -0.050 0.000 1.872 70 A HA -0.173 4.137 4.320 -0.017 0.000 0.214 70 A C 1.752 179.323 177.584 -0.022 0.000 1.187 70 A CA 2.734 54.754 52.037 -0.029 0.000 0.614 70 A CB -0.179 18.800 19.000 -0.034 0.000 0.826 70 A HN -0.000 7.958 8.150 -0.081 0.143 0.442 71 R N -3.362 117.123 120.500 -0.025 0.000 2.092 71 R HA -0.204 4.125 4.340 -0.019 0.000 0.231 71 R C 1.747 178.040 176.300 -0.012 0.000 1.119 71 R CA 2.462 58.551 56.100 -0.019 0.000 0.970 71 R CB -0.165 30.124 30.300 -0.019 0.000 0.864 71 R HN -0.398 7.852 8.270 -0.032 0.000 0.440 72 E N -2.083 118.112 120.200 -0.010 0.000 2.079 72 E HA 0.022 4.370 4.350 -0.002 0.000 0.191 72 E C 1.173 177.775 176.600 0.004 0.000 0.961 72 E CA 1.672 58.071 56.400 -0.002 0.000 0.823 72 E CB 0.089 29.789 29.700 -0.000 0.000 0.789 72 E HN -0.586 7.765 8.360 -0.014 0.000 0.459 73 E N -1.526 118.680 120.200 0.010 0.000 2.127 73 E HA 0.057 4.420 4.350 0.021 0.000 0.191 73 E C 1.259 177.871 176.600 0.021 0.000 0.964 73 E CA 0.169 56.583 56.400 0.022 0.000 0.832 73 E CB 0.745 30.470 29.700 0.041 0.000 0.790 73 E HN -0.465 7.795 8.360 0.005 0.103 0.465 74 G N 1.122 109.930 108.800 0.013 0.000 2.624 74 G HA2 0.055 4.024 3.960 0.015 0.000 0.217 74 G HA3 0.055 4.014 3.960 -0.000 0.000 0.217 74 G C -1.098 173.800 174.900 -0.004 0.000 1.506 74 G CA -0.255 44.849 45.100 0.006 0.000 1.072 74 G HN -0.133 8.162 8.290 0.008 0.000 0.568 75 T N -4.595 109.951 114.554 -0.013 0.000 2.905 75 T HA 0.334 4.676 4.350 -0.013 0.000 0.283 75 T C 0.483 175.168 174.700 -0.025 0.000 1.031 75 T CA -2.351 59.738 62.100 -0.017 0.000 1.002 75 T CB 2.489 71.346 68.868 -0.018 0.000 1.200 75 T HN -0.383 8.143 8.240 -0.017 -0.297 0.560 76 Q N 0.954 120.739 119.800 -0.025 0.000 2.234 76 Q HA -0.260 4.063 4.340 -0.029 0.000 0.206 76 Q C 2.054 178.030 176.000 -0.040 0.000 0.980 76 Q CA 3.574 59.359 55.803 -0.029 0.000 0.869 76 Q CB -0.645 28.079 28.738 -0.025 0.000 0.912 76 Q HN 0.388 8.645 8.270 -0.021 0.000 0.436 77 K N -1.882 118.492 120.400 -0.043 0.000 2.020 77 K HA -0.361 3.923 4.320 -0.060 0.000 0.212 77 K C 1.855 178.403 176.600 -0.086 0.000 1.050 77 K CA 3.335 59.586 56.287 -0.060 0.000 0.929 77 K CB -0.687 31.781 32.500 -0.053 0.000 0.714 77 K HN 0.139 8.348 8.250 -0.035 0.020 0.443 78 D N -0.576 119.780 120.400 -0.074 0.000 2.097 78 D HA -0.263 4.302 4.640 -0.125 0.000 0.195 78 D C 2.223 178.484 176.300 -0.065 0.000 0.989 78 D CA 3.521 57.473 54.000 -0.081 0.000 0.827 78 D CB 0.101 40.872 40.800 -0.048 0.000 0.966 78 D HN -0.713 7.624 8.370 -0.055 0.000 0.456 79 L N 0.325 121.519 121.223 -0.049 0.000 1.989 79 L HA -0.342 3.977 4.340 -0.035 0.000 0.211 79 L C 1.484 178.325 176.870 -0.049 0.000 1.071 79 L CA 3.442 58.258 54.840 -0.041 0.000 0.749 79 L CB -0.208 41.830 42.059 -0.034 0.000 0.890 79 L HN -0.403 7.800 8.230 -0.045 0.000 0.431 80 S N -1.120 114.546 115.700 -0.056 0.000 2.368 80 S HA -0.382 4.056 4.470 -0.052 0.000 0.225 80 S C 2.421 176.976 174.600 -0.075 0.000 1.030 80 S CA 4.312 62.477 58.200 -0.060 0.000 0.999 80 S CB -0.417 62.749 63.200 -0.056 0.000 0.844 80 S HN -0.089 8.187 8.310 -0.056 0.000 0.459 81 E N 1.980 122.120 120.200 -0.100 0.000 2.106 81 E HA -0.300 3.996 4.350 -0.089 0.000 0.192 81 E C 2.569 179.142 176.600 -0.045 0.000 0.984 81 E CA 2.987 59.316 56.400 -0.119 0.000 0.806 81 E CB -0.028 29.466 29.700 -0.342 0.000 0.750 81 E HN -0.705 7.589 8.360 -0.110 0.000 0.458 82 L N -1.316 119.887 121.223 -0.034 0.000 2.109 82 L HA -0.320 3.988 4.340 -0.053 0.000 0.207 82 L C 2.321 179.096 176.870 -0.158 0.000 1.086 82 L CA 3.122 57.941 54.840 -0.035 0.000 0.760 82 L CB -0.200 41.908 42.059 0.081 0.000 0.910 82 L HN -0.262 7.941 8.230 -0.045 0.000 0.437 83 Q N -1.361 118.381 119.800 -0.098 0.000 2.119 83 Q HA -0.396 3.893 4.340 -0.085 0.000 0.201 83 Q C 2.580 178.501 176.000 -0.131 0.000 0.972 83 Q CA 3.326 59.071 55.803 -0.096 0.000 0.847 83 Q CB -0.286 28.415 28.738 -0.062 0.000 0.903 83 Q HN -0.115 8.112 8.270 -0.070 0.000 0.433 84 D N -0.320 120.002 120.400 -0.131 0.000 2.103 84 D HA -0.233 4.347 4.640 -0.101 0.000 0.199 84 D C 1.550 177.737 176.300 -0.188 0.000 0.978 84 D CA 3.180 57.107 54.000 -0.122 0.000 0.829 84 D CB 0.089 40.842 40.800 -0.078 0.000 0.981 84 D HN -0.292 7.931 8.370 -0.112 0.079 0.464 85 A N -1.034 121.595 122.820 -0.317 0.000 1.930 85 A HA -0.288 3.857 4.320 -0.292 0.000 0.217 85 A C 2.154 179.379 177.584 -0.599 0.000 1.175 85 A CA 3.115 54.833 52.037 -0.531 0.000 0.627 85 A CB -0.341 18.144 19.000 -0.859 0.000 0.815 85 A HN -0.100 7.873 8.150 -0.296 0.000 0.443 86 K N -1.715 118.338 120.400 -0.579 0.000 2.103 86 K HA -0.215 4.130 4.320 0.042 0.000 0.204 86 K C 1.812 178.340 176.600 -0.121 0.000 1.052 86 K CA 2.985 59.176 56.287 -0.160 0.000 0.945 86 K CB -0.184 32.308 32.500 -0.013 0.000 0.722 86 K HN -0.456 7.408 8.250 -0.642 0.000 0.443 87 L N -3.408 117.727 121.223 -0.147 0.000 2.141 87 L HA -0.214 4.029 4.340 -0.162 0.000 0.209 87 L C 1.480 178.278 176.870 -0.120 0.000 1.094 87 L CA 2.712 57.471 54.840 -0.136 0.000 0.763 87 L CB -0.854 41.138 42.059 -0.112 0.000 0.908 87 L HN -0.512 7.535 8.230 -0.169 0.081 0.437 88 K N -2.634 117.708 120.400 -0.097 0.000 2.103 88 K HA -0.197 4.092 4.320 -0.051 0.000 0.204 88 K C 2.592 179.171 176.600 -0.035 0.000 1.052 88 K CA 2.122 58.373 56.287 -0.060 0.000 0.945 88 K CB -0.351 32.118 32.500 -0.052 0.000 0.722 88 K HN -0.484 7.696 8.250 -0.116 0.000 0.443 89 A N 0.842 123.647 122.820 -0.024 0.000 1.972 89 A HA -0.219 4.128 4.320 0.044 0.000 0.219 89 A C 1.586 179.175 177.584 0.007 0.000 1.169 89 A CA 2.668 54.723 52.037 0.030 0.000 0.635 89 A CB -0.779 18.289 19.000 0.113 0.000 0.810 89 A HN -0.568 7.482 8.150 -0.048 0.071 0.446 90 E N -3.871 116.281 120.200 -0.080 0.000 2.171 90 E HA -0.326 3.961 4.350 -0.105 0.000 0.197 90 E C 1.629 178.170 176.600 -0.099 0.000 0.997 90 E CA 2.629 58.903 56.400 -0.209 0.000 0.810 90 E CB -0.130 29.238 29.700 -0.553 0.000 0.738 90 E HN 0.001 8.301 8.360 -0.100 0.000 0.467 91 G N -4.781 104.003 108.800 -0.026 0.000 3.126 91 G HA2 0.113 4.179 3.960 0.177 0.000 0.224 91 G HA3 0.113 4.113 3.960 0.068 0.000 0.224 91 G C 0.178 175.152 174.900 0.123 0.000 1.142 91 G CA -0.359 44.796 45.100 0.091 0.000 0.759 91 G HN -0.515 7.580 8.290 -0.045 0.168 0.550 92 L N 0.128 121.404 121.223 0.088 0.000 1.961 92 L HA -0.236 4.144 4.340 0.067 0.000 0.209 92 L C 1.747 178.686 176.870 0.116 0.000 1.075 92 L CA 2.449 57.339 54.840 0.084 0.000 0.749 92 L CB 0.091 42.190 42.059 0.068 0.000 0.890 92 L HN -0.590 7.550 8.230 0.064 0.129 0.433 93 E N -2.109 118.175 120.200 0.139 0.000 2.285 93 E HA -0.252 4.175 4.350 0.128 0.000 0.194 93 E C 0.388 177.145 176.600 0.262 0.000 0.997 93 E CA 0.664 57.164 56.400 0.168 0.000 0.845 93 E CB 0.096 29.899 29.700 0.171 0.000 0.782 93 E HN 0.011 8.448 8.360 0.128 0.000 0.491 94 H N -3.578 115.582 119.070 0.151 0.000 2.921 94 H HA -0.444 4.382 4.556 0.211 -0.144 0.281 94 H C -1.202 174.258 175.328 0.219 0.000 1.165 94 H CA 1.171 57.326 56.048 0.178 0.000 1.151 94 H CB -1.640 28.193 29.762 0.118 0.000 1.311 94 H HN -0.233 8.157 8.280 0.244 0.037 0.361 95 H N -2.699 116.444 119.070 0.122 0.000 2.567 95 H HA 0.144 4.707 4.556 0.012 0.000 0.267 95 H C -0.761 174.607 175.328 0.066 0.000 1.148 95 H CA -0.871 55.215 56.048 0.062 0.000 1.031 95 H CB 0.167 29.976 29.762 0.078 0.000 1.691 95 H HN 0.163 8.570 8.280 0.296 0.051 0.588 96 H N -0.455 118.577 119.070 -0.062 0.000 2.790 96 H HA 0.013 4.553 4.556 -0.027 0.000 0.358 96 H C -0.954 174.317 175.328 -0.094 0.000 1.103 96 H CA -0.566 55.432 56.048 -0.084 0.000 1.426 96 H CB 0.470 30.169 29.762 -0.104 0.000 1.424 96 H HN -0.234 8.081 8.280 0.184 0.076 0.599 97 H N 0.286 119.276 119.070 -0.134 0.000 2.693 97 H HA 0.112 4.519 4.556 -0.249 0.000 0.348 97 H C -0.962 174.384 175.328 0.030 0.000 1.222 97 H CA -2.103 53.864 56.048 -0.134 0.000 1.270 97 H CB 1.172 30.879 29.762 -0.092 0.000 1.798 97 H HN 0.277 8.370 8.280 -0.310 0.000 0.592 98 H N 0.550 119.646 119.070 0.043 0.000 2.911 98 H HA 0.127 4.700 4.556 0.028 0.000 0.273 98 H C -0.588 174.804 175.328 0.108 0.000 1.157 98 H CA -0.321 55.751 56.048 0.040 0.000 1.402 98 H CB -0.477 29.293 29.762 0.013 0.000 1.463 98 H HN 0.131 8.570 8.280 0.264 0.000 0.475 99 H N 0.000 118.890 119.070 -0.300 0.000 2.539 99 H HA 0.000 4.513 4.556 -0.072 0.000 0.296 99 H CA 0.000 55.917 56.048 -0.219 0.000 1.023 99 H CB 0.000 29.663 29.762 -0.164 0.000 1.292 99 H HN 0.000 8.196 8.280 -0.141 0.000 0.496