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 1x4n_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGHQQ QRSVMTEEYK VPDGMVGFII GRGGEQISRI QQESGCKIQI DATA SEQUENCE APDSGGLPER SCMLTGTPES VQSAKRLLDQ IVEKGRSGPS SG 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 S N 0.637 116.337 115.700 0.000 0.000 2.685 2 S HA 0.871 5.342 4.470 0.000 0.000 0.282 2 S C -1.136 173.464 174.600 0.001 0.000 1.159 2 S CA -0.642 57.559 58.200 0.000 0.000 0.833 2 S CB 2.224 65.424 63.200 -0.000 0.000 1.151 2 S HN 0.348 8.658 8.310 0.000 0.000 0.485 3 S N -0.084 115.616 115.700 0.001 0.000 2.533 3 S HA 0.470 4.941 4.470 0.001 0.000 0.271 3 S C -0.973 173.627 174.600 0.001 0.000 1.143 3 S CA -0.186 58.014 58.200 0.001 0.000 0.891 3 S CB 1.283 64.484 63.200 0.001 0.000 1.105 3 S HN 0.489 8.799 8.310 0.000 0.000 0.468 4 G N 2.360 111.161 108.800 0.002 0.000 2.611 4 G HA2 0.282 4.242 3.960 0.000 0.000 0.273 4 G HA3 0.282 4.244 3.960 0.003 0.000 0.273 4 G C -1.100 173.801 174.900 0.002 0.000 1.305 4 G CA 0.300 45.401 45.100 0.002 0.000 1.010 4 G HN 0.436 8.727 8.290 0.002 0.000 0.509 5 S N -1.355 114.346 115.700 0.002 0.000 3.792 5 S HA 0.069 4.541 4.470 0.004 0.000 0.229 5 S C 0.390 174.994 174.600 0.006 0.000 1.118 5 S CA 0.144 58.346 58.200 0.003 0.000 0.877 5 S CB 0.855 64.055 63.200 -0.000 0.000 1.077 5 S HN 0.077 8.387 8.310 0.001 0.000 0.546 6 S N -0.141 115.560 115.700 0.002 0.000 3.859 6 S HA -0.128 4.338 4.470 -0.008 0.000 0.678 6 S C -1.013 173.591 174.600 0.007 0.000 1.658 6 S CA 0.055 58.257 58.200 0.004 0.000 1.761 6 S CB 0.374 63.586 63.200 0.019 0.000 0.350 6 S HN -0.249 8.059 8.310 -0.003 0.000 1.312 7 G N -0.844 107.962 108.800 0.009 0.000 3.382 7 G HA2 0.329 4.305 3.960 0.026 0.000 0.183 7 G HA3 0.329 4.284 3.960 -0.009 0.000 0.183 7 G C -1.715 173.250 174.900 0.107 0.000 1.246 7 G CA 0.198 45.312 45.100 0.023 0.000 0.828 7 G HN 0.643 8.933 8.290 -0.000 0.000 0.728 8 H N -0.555 118.513 119.070 -0.004 0.000 3.113 8 H HA -0.103 4.450 4.556 -0.004 0.000 0.358 8 H C -1.529 173.795 175.328 -0.005 0.000 1.239 8 H CA 0.587 56.632 56.048 -0.004 0.000 1.199 8 H CB -0.890 28.870 29.762 -0.004 0.000 1.577 8 H HN 0.144 8.433 8.280 0.015 0.000 0.430 9 Q N 1.601 121.479 119.800 0.130 0.000 2.364 9 Q HA 0.112 4.482 4.340 0.051 0.000 0.257 9 Q C -1.873 174.154 176.000 0.046 0.000 0.956 9 Q CA -0.418 55.423 55.803 0.064 0.000 0.924 9 Q CB 2.019 30.782 28.738 0.042 0.000 1.413 9 Q HN 0.020 8.361 8.270 0.117 0.000 0.418 10 Q N 2.163 121.981 119.800 0.031 0.000 2.756 10 Q HA 0.380 4.731 4.340 0.017 0.000 0.295 10 Q C -1.800 174.206 176.000 0.010 0.000 0.903 10 Q CA -0.578 55.238 55.803 0.021 0.000 0.768 10 Q CB 1.399 30.154 28.738 0.028 0.000 1.472 10 Q HN 0.012 8.296 8.270 0.022 0.000 0.416 11 Q N -0.530 119.273 119.800 0.006 0.000 2.565 11 Q HA 0.629 4.968 4.340 -0.001 0.000 0.294 11 Q C -2.072 173.928 176.000 0.001 0.000 1.005 11 Q CA -0.696 55.108 55.803 0.001 0.000 0.771 11 Q CB 3.688 32.425 28.738 -0.002 0.000 1.486 11 Q HN 0.429 8.704 8.270 0.007 0.000 0.422 12 R N 0.798 121.297 120.500 -0.002 0.000 2.858 12 R HA 0.093 4.433 4.340 -0.001 0.000 0.252 12 R C -1.810 174.488 176.300 -0.003 0.000 1.063 12 R CA -0.056 56.044 56.100 -0.001 0.000 0.955 12 R CB 1.200 31.501 30.300 0.001 0.000 1.259 12 R HN 0.512 8.780 8.270 -0.004 0.000 0.477 13 S N 1.347 117.045 115.700 -0.003 0.000 3.215 13 S HA -0.238 4.231 4.470 -0.003 0.000 0.857 13 S C -2.064 172.533 174.600 -0.005 0.000 1.076 13 S CA 0.439 58.637 58.200 -0.003 0.000 1.173 13 S CB 0.420 63.618 63.200 -0.003 0.000 0.827 13 S HN 0.014 8.323 8.310 -0.002 0.000 0.258 14 V N 1.390 121.301 119.914 -0.005 0.000 2.680 14 V HA 0.062 4.177 4.120 -0.008 0.000 0.309 14 V C -1.082 175.008 176.094 -0.005 0.000 1.052 14 V CA -0.310 61.987 62.300 -0.006 0.000 0.908 14 V CB 1.671 33.491 31.823 -0.006 0.000 1.001 14 V HN -0.060 8.128 8.190 -0.004 0.000 0.431 15 M N 4.568 124.164 119.600 -0.007 0.000 2.644 15 M HA 0.475 4.953 4.480 -0.003 0.000 0.304 15 M C -1.425 174.872 176.300 -0.004 0.000 1.215 15 M CA -0.808 54.489 55.300 -0.005 0.000 0.871 15 M CB 3.310 35.907 32.600 -0.006 0.000 1.740 15 M HN 0.278 8.562 8.290 -0.009 0.000 0.464 16 T N 2.239 116.793 114.554 -0.000 0.000 2.823 16 T HA 0.722 5.296 4.350 0.001 -0.224 0.279 16 T C -0.667 174.038 174.700 0.008 0.000 0.998 16 T CA -0.418 61.684 62.100 0.003 0.000 0.994 16 T CB 1.227 70.098 68.868 0.006 0.000 0.960 16 T HN 0.063 8.303 8.240 0.001 0.000 0.448 17 E N 5.693 125.900 120.200 0.013 0.000 2.288 17 E HA 0.302 4.668 4.350 0.026 0.000 0.268 17 E C -2.299 174.332 176.600 0.052 0.000 0.885 17 E CA -1.663 54.752 56.400 0.026 0.000 0.767 17 E CB 3.426 33.133 29.700 0.012 0.000 1.220 17 E HN 0.040 8.406 8.360 0.010 0.000 0.427 18 E N 6.167 126.409 120.200 0.070 0.000 2.073 18 E HA 0.140 4.537 4.350 0.080 0.000 0.269 18 E C -1.805 174.886 176.600 0.152 0.000 0.917 18 E CA -0.942 55.508 56.400 0.084 0.000 0.757 18 E CB 1.010 30.739 29.700 0.048 0.000 1.111 18 E HN 0.275 8.673 8.360 0.063 0.000 0.410 19 Y N 8.525 128.821 120.300 -0.006 0.000 2.364 19 Y HA 0.219 4.766 4.550 -0.005 0.000 0.340 19 Y C -1.831 174.065 175.900 -0.006 0.000 0.975 19 Y CA -1.065 57.031 58.100 -0.006 0.000 1.089 19 Y CB 2.958 41.413 38.460 -0.009 0.000 1.192 19 Y HN -0.064 8.342 8.280 0.210 0.000 0.454 20 K N 6.058 126.206 120.400 -0.420 0.000 2.159 20 K HA 0.238 4.581 4.320 -0.177 -0.130 0.266 20 K C -0.941 175.370 176.600 -0.482 0.000 0.975 20 K CA -1.045 55.049 56.287 -0.322 0.000 0.865 20 K CB 1.989 34.370 32.500 -0.198 0.000 1.087 20 K HN 0.239 8.172 8.250 -0.528 0.000 0.446 21 V N -2.804 116.962 119.914 -0.246 0.000 3.040 21 V HA 0.698 4.673 4.120 -0.243 0.000 0.312 21 V C -2.724 173.318 176.094 -0.087 0.000 1.115 21 V CA -4.598 57.597 62.300 -0.175 0.000 0.998 21 V CB 2.233 34.011 31.823 -0.075 0.000 1.042 21 V HN 0.050 8.151 8.190 -0.148 0.000 0.433 22 P HA 0.259 4.662 4.420 -0.028 0.000 0.281 22 P C 0.606 177.908 177.300 0.004 0.000 1.286 22 P CA -0.783 62.305 63.100 -0.019 0.000 0.772 22 P CB 0.069 31.767 31.700 -0.003 0.000 0.862 23 D N 6.774 127.174 120.400 -0.000 0.000 2.271 23 D HA -0.389 4.258 4.640 0.011 0.000 0.207 23 D C 1.580 177.898 176.300 0.030 0.000 0.983 23 D CA 3.327 57.334 54.000 0.012 0.000 0.878 23 D CB -0.809 39.994 40.800 0.006 0.000 0.920 23 D HN -0.044 8.320 8.370 -0.010 0.000 0.479 24 G N -2.781 106.037 108.800 0.030 0.000 2.848 24 G HA2 -0.179 3.804 3.960 0.038 0.000 0.208 24 G HA3 -0.179 3.800 3.960 0.031 0.000 0.208 24 G C 0.059 175.007 174.900 0.081 0.000 1.152 24 G CA 0.945 46.070 45.100 0.042 0.000 0.789 24 G HN 0.423 8.690 8.290 0.020 0.034 0.531 25 M N -1.369 118.287 119.600 0.095 0.000 2.429 25 M HA 0.235 4.870 4.480 0.258 0.000 0.230 25 M C 1.261 177.638 176.300 0.128 0.000 1.469 25 M CA -0.652 54.749 55.300 0.168 0.000 1.097 25 M CB 1.078 33.760 32.600 0.137 0.000 1.490 25 M HN 0.105 8.218 8.290 0.063 0.215 0.556 26 V N 2.378 122.327 119.914 0.057 0.000 2.277 26 V HA -0.528 3.587 4.120 -0.007 0.000 0.253 26 V C 1.130 177.244 176.094 0.034 0.000 1.067 26 V CA 5.148 67.461 62.300 0.021 0.000 1.047 26 V CB -0.050 31.782 31.823 0.014 0.000 0.649 26 V HN 0.628 8.736 8.190 0.045 0.109 0.447 27 G N -3.124 105.717 108.800 0.068 0.000 2.517 27 G HA2 -0.359 3.633 3.960 0.054 0.000 0.222 27 G HA3 -0.359 3.651 3.960 0.083 0.000 0.222 27 G C 1.042 176.026 174.900 0.139 0.000 1.109 27 G CA 2.270 47.419 45.100 0.082 0.000 0.746 27 G HN -0.507 7.832 8.290 0.067 -0.009 0.576 28 F N 0.549 120.504 119.950 0.009 0.000 2.619 28 F HA 0.199 4.730 4.527 0.008 0.000 0.293 28 F C 0.115 175.922 175.800 0.012 0.000 1.119 28 F CA -1.466 56.539 58.000 0.009 0.000 1.445 28 F CB 0.861 39.866 39.000 0.008 0.000 1.119 28 F HN 0.096 8.372 8.300 0.252 0.176 0.573 29 I N -0.761 119.621 120.570 -0.313 0.000 2.252 29 I HA -0.526 3.208 4.170 -0.727 0.000 0.245 29 I C 1.552 177.528 176.117 -0.236 0.000 1.102 29 I CA 3.231 64.288 61.300 -0.404 0.000 1.385 29 I CB -0.112 37.768 38.000 -0.200 0.000 1.064 29 I HN -0.485 7.428 8.210 -0.095 0.239 0.414 30 I N -3.694 116.812 120.570 -0.106 0.000 2.091 30 I HA -0.508 3.629 4.170 -0.055 0.000 0.239 30 I C 0.555 176.644 176.117 -0.046 0.000 1.061 30 I CA 3.000 64.269 61.300 -0.053 0.000 1.317 30 I CB 0.220 38.213 38.000 -0.012 0.000 1.031 30 I HN -0.340 7.830 8.210 -0.066 0.000 0.401 31 G N -4.601 104.195 108.800 -0.008 0.000 2.582 31 G HA2 -0.400 3.620 3.960 0.100 0.000 0.222 31 G HA3 -0.400 3.641 3.960 0.006 -0.077 0.222 31 G C -1.572 173.356 174.900 0.047 0.000 1.311 31 G CA -0.924 44.197 45.100 0.036 0.000 0.915 31 G HN -1.033 7.270 8.290 0.022 0.000 0.528 32 R N 2.237 122.765 120.500 0.047 0.000 2.612 32 R HA -0.079 4.285 4.340 0.040 0.000 0.273 32 R C 0.915 177.228 176.300 0.022 0.000 1.376 32 R CA -0.062 56.061 56.100 0.037 0.000 1.171 32 R CB -1.216 29.107 30.300 0.038 0.000 1.151 32 R HN 0.411 8.712 8.270 0.051 0.000 0.560 33 G N 4.645 113.456 108.800 0.018 0.000 2.176 33 G HA2 -0.242 3.724 3.960 0.011 0.000 0.232 33 G HA3 -0.242 3.724 3.960 0.010 0.000 0.232 33 G C -0.360 174.543 174.900 0.005 0.000 0.986 33 G CA -0.480 44.627 45.100 0.011 0.000 0.643 33 G HN 0.003 8.306 8.290 0.021 0.000 0.522 34 G N -1.568 107.234 108.800 0.003 0.000 2.165 34 G HA2 -0.299 3.722 3.960 -0.013 0.000 0.226 34 G HA3 -0.299 3.657 3.960 -0.006 0.000 0.226 34 G C 0.112 175.004 174.900 -0.013 0.000 1.035 34 G CA -0.331 44.765 45.100 -0.007 0.000 0.744 34 G HN -0.421 7.701 8.290 0.008 0.173 0.501 35 E N -1.382 118.813 120.200 -0.009 0.000 2.216 35 E HA -0.213 4.131 4.350 -0.011 0.000 0.192 35 E C 0.844 177.431 176.600 -0.023 0.000 0.973 35 E CA 1.505 57.900 56.400 -0.010 0.000 0.851 35 E CB -0.176 29.525 29.700 0.001 0.000 0.804 35 E HN 0.360 8.719 8.360 -0.001 0.000 0.477 36 Q N 0.831 120.609 119.800 -0.036 0.000 2.124 36 Q HA -0.238 4.071 4.340 -0.052 0.000 0.202 36 Q C 2.511 178.453 176.000 -0.096 0.000 0.977 36 Q CA 2.979 58.737 55.803 -0.075 0.000 0.850 36 Q CB -0.203 28.455 28.738 -0.133 0.000 0.901 36 Q HN -0.352 7.902 8.270 -0.026 0.000 0.429 37 I N -1.852 118.669 120.570 -0.081 0.000 2.480 37 I HA -0.203 3.913 4.170 -0.089 0.000 0.251 37 I C 1.253 177.341 176.117 -0.048 0.000 1.124 37 I CA 1.684 62.942 61.300 -0.071 0.000 1.444 37 I CB -0.468 37.497 38.000 -0.059 0.000 1.098 37 I HN -0.296 7.869 8.210 -0.067 0.005 0.428 38 S N 1.270 116.949 115.700 -0.036 0.000 2.374 38 S HA -0.391 4.064 4.470 -0.024 0.000 0.227 38 S C 1.817 176.401 174.600 -0.027 0.000 1.037 38 S CA 3.752 61.936 58.200 -0.026 0.000 1.024 38 S CB -0.332 62.857 63.200 -0.018 0.000 0.861 38 S HN -0.536 7.678 8.310 -0.034 0.075 0.456 39 R N 0.048 120.530 120.500 -0.030 0.000 2.120 39 R HA -0.257 4.071 4.340 -0.020 0.000 0.234 39 R C 2.801 179.082 176.300 -0.032 0.000 1.123 39 R CA 3.289 59.373 56.100 -0.027 0.000 0.975 39 R CB -0.140 30.145 30.300 -0.025 0.000 0.866 39 R HN -0.307 7.945 8.270 -0.033 -0.001 0.446 40 I N -0.198 120.346 120.570 -0.043 0.000 2.406 40 I HA -0.467 3.677 4.170 -0.044 0.000 0.249 40 I C 1.668 177.760 176.117 -0.042 0.000 1.122 40 I CA 3.162 64.434 61.300 -0.047 0.000 1.431 40 I CB -0.176 37.788 38.000 -0.059 0.000 1.087 40 I HN -0.250 7.790 8.210 -0.049 0.140 0.424 41 Q N -0.642 119.136 119.800 -0.037 0.000 2.172 41 Q HA -0.326 4.088 4.340 -0.036 -0.096 0.200 41 Q C 2.593 178.577 176.000 -0.027 0.000 0.964 41 Q CA 3.135 58.919 55.803 -0.032 0.000 0.855 41 Q CB 0.166 28.888 28.738 -0.026 0.000 0.918 41 Q HN 0.205 8.261 8.270 -0.036 0.192 0.444 42 Q N -2.853 116.933 119.800 -0.024 0.000 2.302 42 Q HA -0.174 4.155 4.340 -0.018 0.000 0.202 42 Q C 1.965 177.953 176.000 -0.020 0.000 0.936 42 Q CA 2.320 58.112 55.803 -0.019 0.000 0.886 42 Q CB 0.121 28.849 28.738 -0.015 0.000 0.986 42 Q HN 0.184 8.237 8.270 -0.025 0.202 0.487 43 E N -0.335 119.851 120.200 -0.024 0.000 2.046 43 E HA -0.149 4.189 4.350 -0.019 0.000 0.190 43 E C 1.525 178.108 176.600 -0.027 0.000 0.982 43 E CA 2.159 58.544 56.400 -0.024 0.000 0.800 43 E CB 0.436 30.120 29.700 -0.026 0.000 0.756 43 E HN -0.226 7.916 8.360 -0.027 0.202 0.449 44 S N -4.568 111.111 115.700 -0.034 0.000 2.548 44 S HA 0.064 4.512 4.470 -0.036 0.000 0.215 44 S C 0.604 175.183 174.600 -0.034 0.000 0.976 44 S CA 0.237 58.414 58.200 -0.039 0.000 0.908 44 S CB 1.496 64.665 63.200 -0.053 0.000 0.781 44 S HN -0.122 8.166 8.310 -0.037 0.000 0.519 45 G N 2.205 110.988 108.800 -0.028 0.000 2.258 45 G HA2 -0.332 3.696 3.960 -0.020 0.000 0.274 45 G HA3 -0.332 3.616 3.960 -0.020 0.000 0.274 45 G C -0.973 173.912 174.900 -0.025 0.000 1.021 45 G CA 0.662 45.748 45.100 -0.023 0.000 0.798 45 G HN -0.475 7.647 8.290 -0.028 0.152 0.507 46 C N -1.187 118.094 119.300 -0.032 0.000 2.470 46 C HA 0.008 4.451 4.460 -0.028 0.000 0.341 46 C C -1.736 173.237 174.990 -0.029 0.000 1.190 46 C CA -0.709 58.289 59.018 -0.033 0.000 1.904 46 C CB 2.844 30.556 27.740 -0.047 0.000 2.354 46 C HN -0.749 7.436 8.230 -0.036 0.024 0.509 47 K N 2.500 122.886 120.400 -0.024 0.000 2.143 47 K HA 0.102 4.412 4.320 -0.017 0.000 0.272 47 K C -1.574 175.016 176.600 -0.017 0.000 1.001 47 K CA -0.707 55.570 56.287 -0.018 0.000 0.915 47 K CB 1.542 34.035 32.500 -0.012 0.000 1.047 47 K HN 0.187 8.423 8.250 -0.023 0.000 0.458 48 I N 4.503 125.066 120.570 -0.012 0.000 2.503 48 I HA 0.188 4.481 4.170 -0.000 -0.123 0.282 48 I C -1.477 174.641 176.117 0.002 0.000 1.059 48 I CA -0.512 60.786 61.300 -0.004 0.000 1.081 48 I CB 1.976 39.971 38.000 -0.009 0.000 1.210 48 I HN 0.135 8.581 8.210 -0.012 -0.243 0.450 49 Q N 8.117 127.922 119.800 0.008 0.000 2.421 49 Q HA 0.292 4.635 4.340 0.005 0.000 0.242 49 Q C -1.507 174.502 176.000 0.014 0.000 1.024 49 Q CA -1.122 54.686 55.803 0.009 0.000 0.891 49 Q CB 0.997 29.740 28.738 0.008 0.000 1.222 49 Q HN 1.103 9.244 8.270 0.012 0.136 0.483 50 I N 3.457 124.034 120.570 0.011 0.000 2.385 50 I HA 0.153 4.334 4.170 0.018 0.000 0.294 50 I C -0.057 176.066 176.117 0.009 0.000 0.988 50 I CA -0.936 60.372 61.300 0.013 0.000 1.265 50 I CB 0.796 38.803 38.000 0.011 0.000 1.388 50 I HN 0.077 8.291 8.210 0.007 0.000 0.480 51 A N 7.280 130.105 122.820 0.009 0.000 2.425 51 A HA 0.128 4.451 4.320 0.006 0.000 0.242 51 A C -1.179 176.408 177.584 0.006 0.000 1.077 51 A CA -1.351 50.689 52.037 0.006 0.000 0.781 51 A CB -0.732 18.271 19.000 0.005 0.000 1.020 51 A HN -0.107 8.049 8.150 0.010 0.000 0.494 52 P HA -0.033 4.390 4.420 0.006 0.000 0.221 52 P C -1.035 176.268 177.300 0.006 0.000 1.155 52 P CA 0.664 63.767 63.100 0.005 0.000 0.812 52 P CB 0.490 32.193 31.700 0.005 0.000 0.801 53 D N -1.240 119.162 120.400 0.005 0.000 2.476 53 D HA 0.208 4.851 4.640 0.005 0.000 0.251 53 D C -0.682 175.620 176.300 0.003 0.000 1.291 53 D CA -0.670 53.333 54.000 0.004 0.000 0.939 53 D CB 1.247 42.050 40.800 0.004 0.000 1.221 53 D HN -0.213 8.159 8.370 0.004 0.000 0.567 54 S N 2.264 117.965 115.700 0.002 0.000 2.440 54 S HA -0.305 4.165 4.470 -0.001 0.000 0.240 54 S C 1.264 175.863 174.600 -0.001 0.000 1.014 54 S CA 1.787 59.986 58.200 -0.000 0.000 0.980 54 S CB 0.208 63.407 63.200 -0.002 0.000 0.775 54 S HN 0.229 8.541 8.310 0.004 0.000 0.499 55 G N 0.014 108.814 108.800 0.000 0.000 3.675 55 G HA2 -0.241 3.719 3.960 0.000 0.000 0.275 55 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.275 55 G C -0.559 174.340 174.900 -0.001 0.000 1.648 55 G CA -0.157 44.943 45.100 -0.000 0.000 1.093 55 G HN -0.225 8.019 8.290 0.001 0.046 0.617 56 G N 0.952 109.751 108.800 -0.002 0.000 4.765 56 G HA2 0.212 4.171 3.960 -0.002 0.000 0.276 56 G HA3 0.212 4.170 3.960 -0.002 0.000 0.276 56 G C -0.842 174.055 174.900 -0.005 0.000 0.986 56 G CA 0.242 45.340 45.100 -0.003 0.000 0.755 56 G HN -0.003 8.285 8.290 -0.003 0.000 0.391 57 L N 1.218 122.437 121.223 -0.006 0.000 2.379 57 L HA 0.482 4.816 4.340 -0.010 0.000 0.269 57 L C -1.033 175.830 176.870 -0.011 0.000 1.084 57 L CA -2.475 52.359 54.840 -0.010 0.000 0.802 57 L CB 0.403 42.454 42.059 -0.013 0.000 1.175 57 L HN -0.541 7.686 8.230 -0.006 0.000 0.448 58 P HA 0.112 4.525 4.420 -0.011 0.000 0.224 58 P C -0.853 176.434 177.300 -0.022 0.000 1.157 58 P CA 0.986 64.077 63.100 -0.015 0.000 0.799 58 P CB 0.911 32.601 31.700 -0.016 0.000 0.809 59 E N -2.638 117.544 120.200 -0.031 0.000 2.199 59 E HA 0.519 4.973 4.350 -0.042 -0.130 0.269 59 E C -1.390 175.187 176.600 -0.038 0.000 0.899 59 E CA -1.438 54.935 56.400 -0.045 0.000 0.772 59 E CB 2.402 32.059 29.700 -0.072 0.000 1.155 59 E HN -0.370 7.957 8.360 -0.029 0.016 0.408 60 R N 4.897 125.375 120.500 -0.036 0.000 2.207 60 R HA 0.327 4.657 4.340 -0.017 0.000 0.334 60 R C -0.202 176.082 176.300 -0.026 0.000 1.013 60 R CA -0.856 55.230 56.100 -0.022 0.000 0.858 60 R CB 1.380 31.675 30.300 -0.008 0.000 1.094 60 R HN 0.660 8.814 8.270 -0.039 0.092 0.457 61 S N 5.789 121.479 115.700 -0.016 0.000 2.562 61 S HA -0.098 4.497 4.470 -0.020 -0.138 0.281 61 S C -0.587 174.024 174.600 0.019 0.000 1.333 61 S CA 1.026 59.224 58.200 -0.005 0.000 1.052 61 S CB 0.805 64.005 63.200 0.000 0.000 0.884 61 S HN 0.490 8.793 8.310 -0.013 0.000 0.506 62 C N 5.526 124.856 119.300 0.050 0.000 2.383 62 C HA 0.356 4.983 4.460 0.042 -0.141 0.330 62 C C -0.993 174.039 174.990 0.071 0.000 1.168 62 C CA -1.081 57.977 59.018 0.067 0.000 1.374 62 C CB 2.064 29.866 27.740 0.104 0.000 2.014 62 C HN 0.415 8.684 8.230 0.065 0.000 0.439 63 M N 5.481 125.106 119.600 0.041 0.000 2.220 63 M HA 0.137 4.641 4.480 0.039 0.000 0.343 63 M C -1.015 175.299 176.300 0.023 0.000 1.470 63 M CA 0.237 55.556 55.300 0.032 0.000 1.161 63 M CB -0.203 32.408 32.600 0.019 0.000 1.737 63 M HN 0.898 9.120 8.290 0.031 0.086 0.464 64 L N 6.187 127.423 121.223 0.021 0.000 2.343 64 L HA 0.730 5.295 4.340 -0.004 -0.228 0.275 64 L C -0.056 176.811 176.870 -0.005 0.000 1.056 64 L CA -0.795 54.045 54.840 -0.000 0.000 0.804 64 L CB 1.572 43.620 42.059 -0.019 0.000 1.203 64 L HN 0.310 8.558 8.230 0.031 0.000 0.440 65 T N 2.803 117.350 114.554 -0.011 0.000 2.991 65 T HA 0.729 5.290 4.350 -0.009 -0.217 0.303 65 T C -0.910 173.780 174.700 -0.015 0.000 1.015 65 T CA -1.111 60.983 62.100 -0.010 0.000 1.007 65 T CB 2.561 71.426 68.868 -0.006 0.000 1.034 65 T HN -0.027 8.203 8.240 -0.016 0.000 0.446 66 G N 5.080 113.871 108.800 -0.015 0.000 2.340 66 G HA2 -0.136 3.816 3.960 -0.013 0.000 0.282 66 G HA3 -0.136 3.812 3.960 -0.020 0.000 0.282 66 G C -2.285 172.604 174.900 -0.019 0.000 1.312 66 G CA 0.254 45.344 45.100 -0.017 0.000 0.942 66 G HN -0.178 8.104 8.290 -0.013 0.000 0.495 67 T N -0.946 113.596 114.554 -0.020 0.000 2.791 67 T HA 0.114 4.454 4.350 -0.017 0.000 0.323 67 T C 0.378 175.062 174.700 -0.026 0.000 1.082 67 T CA -1.527 60.560 62.100 -0.021 0.000 1.084 67 T CB -0.659 68.197 68.868 -0.020 0.000 0.992 67 T HN 0.090 8.319 8.240 -0.019 0.000 0.547 68 P HA 0.025 4.426 4.420 -0.031 0.000 0.220 68 P C 1.614 178.893 177.300 -0.036 0.000 1.152 68 P CA 2.208 65.291 63.100 -0.029 0.000 0.812 68 P CB 0.450 32.137 31.700 -0.022 0.000 0.792 69 E N -2.134 118.046 120.200 -0.033 0.000 2.274 69 E HA -0.178 4.150 4.350 -0.037 0.000 0.194 69 E C 2.435 179.009 176.600 -0.043 0.000 0.996 69 E CA 3.028 59.406 56.400 -0.036 0.000 0.840 69 E CB -0.499 29.182 29.700 -0.032 0.000 0.772 69 E HN 0.610 8.953 8.360 -0.029 0.000 0.491 70 S N -0.037 115.637 115.700 -0.043 0.000 2.421 70 S HA -0.152 4.290 4.470 -0.047 0.000 0.224 70 S C 1.526 176.087 174.600 -0.066 0.000 1.035 70 S CA 3.366 61.538 58.200 -0.048 0.000 0.953 70 S CB 0.219 63.396 63.200 -0.038 0.000 0.810 70 S HN -0.610 7.541 8.310 -0.038 0.137 0.497 71 V N 3.473 123.346 119.914 -0.068 0.000 2.295 71 V HA -0.573 3.488 4.120 -0.098 0.000 0.246 71 V C 1.636 177.648 176.094 -0.137 0.000 1.049 71 V CA 4.867 67.110 62.300 -0.094 0.000 1.024 71 V CB -0.107 31.672 31.823 -0.073 0.000 0.648 71 V HN -0.280 7.795 8.190 -0.055 0.083 0.447 72 Q N -1.427 118.308 119.800 -0.108 0.000 2.016 72 Q HA -0.293 3.955 4.340 -0.155 0.000 0.200 72 Q C 2.518 178.448 176.000 -0.117 0.000 0.978 72 Q CA 2.937 58.670 55.803 -0.116 0.000 0.833 72 Q CB -0.679 28.015 28.738 -0.073 0.000 0.895 72 Q HN -0.312 7.911 8.270 -0.080 0.000 0.427 73 S N 0.164 115.813 115.700 -0.086 0.000 2.372 73 S HA -0.411 4.021 4.470 -0.062 0.000 0.227 73 S C 2.020 176.567 174.600 -0.090 0.000 1.044 73 S CA 3.532 61.689 58.200 -0.073 0.000 1.050 73 S CB -0.148 63.019 63.200 -0.055 0.000 0.901 73 S HN -0.610 7.656 8.310 -0.073 0.000 0.447 74 A N 0.717 123.472 122.820 -0.108 0.000 1.877 74 A HA -0.273 3.993 4.320 -0.089 0.000 0.216 74 A C 1.822 179.300 177.584 -0.177 0.000 1.186 74 A CA 3.094 55.059 52.037 -0.120 0.000 0.620 74 A CB -0.618 18.313 19.000 -0.116 0.000 0.822 74 A HN 0.144 8.237 8.150 -0.105 -0.006 0.443 75 K N -1.146 119.080 120.400 -0.289 0.000 2.034 75 K HA -0.446 3.444 4.320 -0.717 0.000 0.214 75 K C 2.514 178.985 176.600 -0.216 0.000 1.051 75 K CA 3.689 59.682 56.287 -0.491 0.000 0.931 75 K CB -0.320 31.791 32.500 -0.650 0.000 0.715 75 K HN -0.160 7.863 8.250 -0.274 0.063 0.446 76 R N -3.196 117.225 120.500 -0.131 0.000 2.103 76 R HA -0.325 3.998 4.340 -0.028 0.000 0.242 76 R C 2.463 178.745 176.300 -0.030 0.000 1.142 76 R CA 3.346 59.414 56.100 -0.053 0.000 0.960 76 R CB -0.394 29.880 30.300 -0.044 0.000 0.858 76 R HN 0.240 8.426 8.270 -0.139 0.000 0.439 77 L N -0.735 120.458 121.223 -0.049 0.000 2.027 77 L HA -0.320 4.007 4.340 -0.022 0.000 0.206 77 L C 1.911 178.770 176.870 -0.018 0.000 1.074 77 L CA 2.932 57.751 54.840 -0.035 0.000 0.745 77 L CB -0.253 41.777 42.059 -0.048 0.000 0.898 77 L HN -0.383 7.694 8.230 -0.074 0.108 0.433 78 L N -1.091 120.124 121.223 -0.014 0.000 1.943 78 L HA -0.584 3.764 4.340 0.012 0.000 0.215 78 L C 2.182 179.115 176.870 0.106 0.000 1.074 78 L CA 3.429 58.303 54.840 0.058 0.000 0.759 78 L CB -1.024 41.128 42.059 0.154 0.000 0.888 78 L HN 0.224 8.356 8.230 -0.056 0.064 0.433 79 D N -2.371 118.127 120.400 0.164 0.000 2.170 79 D HA -0.440 4.305 4.640 0.175 0.000 0.193 79 D C 2.720 179.071 176.300 0.085 0.000 1.004 79 D CA 3.647 57.739 54.000 0.153 0.000 0.860 79 D CB -0.321 40.571 40.800 0.154 0.000 0.931 79 D HN 0.112 8.582 8.370 0.166 0.000 0.448 80 Q N -0.739 119.095 119.800 0.057 0.000 2.014 80 Q HA -0.347 4.021 4.340 0.048 0.000 0.207 80 Q C 2.665 178.703 176.000 0.064 0.000 0.993 80 Q CA 3.555 59.386 55.803 0.047 0.000 0.850 80 Q CB -0.088 28.666 28.738 0.027 0.000 0.916 80 Q HN -0.342 7.770 8.270 0.044 0.185 0.417 81 I N -0.316 120.284 120.570 0.050 0.000 2.113 81 I HA -0.577 3.670 4.170 0.130 0.000 0.242 81 I C 2.299 178.507 176.117 0.150 0.000 1.064 81 I CA 3.907 65.255 61.300 0.080 0.000 1.320 81 I CB -0.189 37.763 38.000 -0.080 0.000 1.028 81 I HN -0.069 8.154 8.210 0.021 0.000 0.406 82 V N -1.009 118.968 119.914 0.105 0.000 2.255 82 V HA -0.519 3.678 4.120 0.129 0.000 0.247 82 V C 2.660 178.807 176.094 0.087 0.000 1.051 82 V CA 4.298 66.659 62.300 0.101 0.000 1.018 82 V CB -0.417 31.448 31.823 0.070 0.000 0.641 82 V HN -0.468 7.770 8.190 0.081 0.000 0.445 83 E N -0.096 120.148 120.200 0.073 0.000 2.049 83 E HA -0.384 3.995 4.350 0.048 0.000 0.198 83 E C 2.506 179.142 176.600 0.060 0.000 1.007 83 E CA 3.221 59.655 56.400 0.057 0.000 0.809 83 E CB -0.091 29.639 29.700 0.050 0.000 0.749 83 E HN 0.431 8.665 8.360 0.073 0.170 0.450 84 K N -3.793 116.653 120.400 0.078 0.000 2.280 84 K HA -0.156 4.197 4.320 0.056 0.000 0.202 84 K C 1.064 177.711 176.600 0.079 0.000 1.047 84 K CA 1.742 58.076 56.287 0.079 0.000 0.942 84 K CB 0.015 32.576 32.500 0.101 0.000 0.739 84 K HN 0.598 8.771 8.250 0.085 0.128 0.457 85 G N -2.981 105.881 108.800 0.103 0.000 4.757 85 G HA2 0.282 4.257 3.960 0.026 0.000 0.303 85 G HA3 0.282 4.312 3.960 0.117 0.000 0.303 85 G C -0.911 174.021 174.900 0.054 0.000 1.318 85 G CA -0.690 44.455 45.100 0.074 0.000 1.020 85 G HN -0.580 7.600 8.290 0.121 0.182 0.589 86 R N -0.161 120.363 120.500 0.039 0.000 2.144 86 R HA 0.267 4.625 4.340 0.030 0.000 0.195 86 R C -0.368 175.941 176.300 0.014 0.000 1.077 86 R CA 0.285 56.402 56.100 0.028 0.000 1.120 86 R CB 2.214 32.532 30.300 0.029 0.000 1.060 86 R HN -0.208 8.033 8.270 0.038 0.051 0.520 87 S N -2.832 112.875 115.700 0.013 0.000 2.614 87 S HA 0.066 4.536 4.470 0.001 0.000 0.280 87 S C -0.672 173.932 174.600 0.006 0.000 1.111 87 S CA 0.079 58.283 58.200 0.006 0.000 0.847 87 S CB 1.188 64.391 63.200 0.005 0.000 1.079 87 S HN -0.421 7.900 8.310 0.017 0.000 0.452 88 G N -0.210 108.591 108.800 0.002 0.000 2.437 88 G HA2 0.392 4.354 3.960 0.005 0.000 0.319 88 G HA3 0.392 4.351 3.960 -0.001 0.000 0.319 88 G C -1.063 173.839 174.900 0.002 0.000 1.158 88 G CA -1.621 43.480 45.100 0.002 0.000 0.899 88 G HN 0.037 8.326 8.290 -0.001 0.000 0.502 89 P HA -0.044 4.378 4.420 0.004 0.000 0.237 89 P C -1.198 176.103 177.300 0.001 0.000 1.788 89 P CA -0.633 62.469 63.100 0.003 0.000 1.061 89 P CB -1.813 29.890 31.700 0.004 0.000 1.967 90 S N 1.498 117.199 115.700 0.001 0.000 3.312 90 S HA -0.334 4.136 4.470 -0.001 0.000 0.667 90 S C -0.196 174.404 174.600 -0.001 0.000 0.777 90 S CA 0.697 58.897 58.200 -0.001 0.000 1.365 90 S CB 0.076 63.276 63.200 -0.000 0.000 1.146 90 S HN 0.025 8.293 8.310 0.001 0.042 0.726 91 S N 4.098 119.797 115.700 -0.003 0.000 3.184 91 S HA -0.108 4.360 4.470 -0.004 0.000 0.376 91 S C 0.910 175.509 174.600 -0.003 0.000 1.163 91 S CA 0.885 59.083 58.200 -0.004 0.000 1.314 91 S CB 0.579 63.776 63.200 -0.005 0.000 0.962 91 S HN 0.049 8.358 8.310 -0.003 0.000 0.543 92 G N 0.000 108.799 108.800 -0.002 0.000 5.446 92 G HA2 0.000 nan 3.960 nan 0.000 0.244 92 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 92 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 92 G HN 0.000 8.289 8.290 -0.002 0.000 0.925