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 1vek_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGGEE LLPDGVPEEV MESAQPVANE EIVAQLVSMG FSQLHCQKAA DATA SEQUENCE INTSNAGVEE AMNWLLSHMD DPDIDAPISG PSSG 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 -0.509 115.192 115.700 0.000 0.000 2.536 2 S HA 0.500 4.970 4.470 0.000 0.000 0.271 2 S C -0.403 174.198 174.600 0.001 0.000 1.134 2 S CA -0.681 57.519 58.200 0.001 0.000 0.897 2 S CB 1.816 65.016 63.200 0.001 0.000 1.094 2 S HN 0.282 8.593 8.310 0.001 0.000 0.473 3 S N 3.099 118.799 115.700 0.001 0.000 2.527 3 S HA 0.124 4.594 4.470 0.001 0.000 0.225 3 S C -0.362 174.238 174.600 0.001 0.000 1.046 3 S CA 0.248 58.448 58.200 0.001 0.000 0.929 3 S CB 0.344 63.544 63.200 0.001 0.000 0.851 3 S HN 0.444 8.754 8.310 0.001 0.000 0.565 4 G N 2.275 111.076 108.800 0.001 0.000 3.320 4 G HA2 -0.158 3.803 3.960 0.001 0.000 0.430 4 G HA3 -0.158 3.803 3.960 0.001 0.000 0.430 4 G C -1.398 173.502 174.900 0.001 0.000 0.806 4 G CA 0.180 45.281 45.100 0.001 0.000 0.746 4 G HN -0.233 8.057 8.290 0.001 0.000 0.414 5 S N 1.447 117.148 115.700 0.001 0.000 2.511 5 S HA 0.100 4.571 4.470 0.001 0.000 0.283 5 S C -1.755 172.845 174.600 0.001 0.000 1.078 5 S CA -0.054 58.147 58.200 0.001 0.000 0.994 5 S CB 0.465 63.666 63.200 0.001 0.000 1.171 5 S HN 0.086 8.397 8.310 0.001 0.000 0.444 6 S N 2.669 118.369 115.700 0.001 0.000 2.605 6 S HA 0.410 4.881 4.470 0.001 0.000 0.324 6 S C -1.215 173.386 174.600 0.001 0.000 0.978 6 S CA -0.445 57.756 58.200 0.001 0.000 0.864 6 S CB 1.312 64.513 63.200 0.001 0.000 1.095 6 S HN 0.398 8.709 8.310 0.001 0.000 0.460 7 G N 1.434 110.235 108.800 0.002 0.000 2.698 7 G HA2 0.106 4.067 3.960 0.001 0.000 0.293 7 G HA3 0.106 4.067 3.960 0.002 0.000 0.293 7 G C -1.557 173.344 174.900 0.002 0.000 1.437 7 G CA 0.362 45.463 45.100 0.002 0.000 0.852 7 G HN 0.016 8.307 8.290 0.002 0.000 0.499 8 G N -0.583 108.218 108.800 0.002 0.000 2.590 8 G HA2 0.382 4.344 3.960 0.002 0.000 0.310 8 G HA3 0.382 4.343 3.960 0.002 0.000 0.310 8 G C -1.281 173.620 174.900 0.002 0.000 1.347 8 G CA 0.206 45.307 45.100 0.002 0.000 0.963 8 G HN -0.006 8.285 8.290 0.002 0.000 0.494 9 E N 1.459 121.661 120.200 0.002 0.000 2.256 9 E HA -0.021 4.330 4.350 0.002 0.000 0.198 9 E C -0.428 176.174 176.600 0.003 0.000 0.908 9 E CA -0.008 56.394 56.400 0.002 0.000 0.915 9 E CB 0.320 30.022 29.700 0.003 0.000 0.890 9 E HN 0.456 8.817 8.360 0.003 0.000 0.484 10 E N -1.578 118.624 120.200 0.003 0.000 8.683 10 E HA -0.351 4.001 4.350 0.003 0.000 0.467 10 E C -1.573 175.029 176.600 0.003 0.000 1.143 10 E CA 0.201 56.602 56.400 0.003 0.000 1.985 10 E CB 0.413 30.114 29.700 0.003 0.000 1.008 10 E HN -0.069 8.293 8.360 0.003 0.000 0.308 11 L N -1.374 119.851 121.223 0.003 0.000 0.590 11 L HA -0.281 4.061 4.340 0.004 0.000 0.356 11 L C -0.935 175.938 176.870 0.004 0.000 1.004 11 L CA 0.908 55.751 54.840 0.004 0.000 1.223 11 L CB 0.344 42.405 42.059 0.003 0.000 0.012 11 L HN -0.182 8.050 8.230 0.003 0.000 0.094 12 L N 3.543 124.769 121.223 0.004 0.000 2.334 12 L HA 0.395 4.738 4.340 0.005 0.000 0.270 12 L C -1.381 175.491 176.870 0.004 0.000 1.018 12 L CA -1.686 53.157 54.840 0.005 0.000 0.811 12 L CB 0.471 42.534 42.059 0.006 0.000 1.271 12 L HN 0.090 8.322 8.230 0.005 0.000 0.443 13 P HA 0.116 4.538 4.420 0.004 0.000 0.286 13 P C -1.714 175.588 177.300 0.004 0.000 1.293 13 P CA -0.718 62.385 63.100 0.004 0.000 0.770 13 P CB 0.617 32.319 31.700 0.004 0.000 1.206 14 D N -0.716 119.686 120.400 0.004 0.000 2.485 14 D HA 0.023 4.665 4.640 0.004 0.000 0.229 14 D C 0.505 176.807 176.300 0.003 0.000 1.101 14 D CA -0.899 53.104 54.000 0.004 0.000 0.906 14 D CB -0.222 40.580 40.800 0.003 0.000 1.019 14 D HN -0.075 8.297 8.370 0.003 0.000 0.516 15 G N 5.101 113.903 108.800 0.004 0.000 4.257 15 G HA2 -0.338 3.624 3.960 0.004 0.000 0.270 15 G HA3 -0.338 3.624 3.960 0.003 0.000 0.270 15 G C -1.610 173.293 174.900 0.004 0.000 1.717 15 G CA 0.107 45.209 45.100 0.004 0.000 1.170 15 G HN 0.176 8.469 8.290 0.005 0.000 0.642 16 V N 2.216 122.132 119.914 0.003 0.000 2.852 16 V HA 0.297 4.420 4.120 0.004 0.000 0.300 16 V C -2.694 173.401 176.094 0.003 0.000 1.205 16 V CA -3.178 59.124 62.300 0.003 0.000 0.940 16 V CB 2.930 34.755 31.823 0.003 0.000 1.047 16 V HN -0.264 7.928 8.190 0.003 0.000 0.429 17 P HA 0.270 4.691 4.420 0.002 0.000 0.282 17 P C -0.817 176.484 177.300 0.002 0.000 1.274 17 P CA -0.120 62.982 63.100 0.003 0.000 0.770 17 P CB -0.065 31.637 31.700 0.003 0.000 0.867 18 E N 3.807 124.008 120.200 0.002 0.000 7.817 18 E HA -0.366 3.985 4.350 0.001 0.000 0.465 18 E C -1.384 175.216 176.600 0.001 0.000 0.577 18 E CA 0.712 57.112 56.400 0.001 0.000 1.011 18 E CB 0.432 30.133 29.700 0.001 0.000 0.978 18 E HN 0.187 8.548 8.360 0.002 0.000 0.274 19 E N 1.026 121.226 120.200 0.001 0.000 5.927 19 E HA -0.323 4.027 4.350 0.000 0.000 0.230 19 E C -1.884 174.717 176.600 0.000 0.000 1.566 19 E CA 0.404 56.805 56.400 0.000 0.000 1.286 19 E CB 0.138 29.838 29.700 0.001 0.000 0.975 19 E HN 0.002 8.362 8.360 0.001 0.000 0.314 20 V N 3.415 123.329 119.914 -0.000 0.000 2.732 20 V HA -0.030 4.090 4.120 0.000 0.000 0.297 20 V C 0.569 176.662 176.094 -0.001 0.000 1.060 20 V CA 0.171 62.471 62.300 -0.000 0.000 1.038 20 V CB 0.765 32.588 31.823 -0.001 0.000 1.003 20 V HN 0.035 8.224 8.190 -0.000 0.000 0.481 21 M N 5.885 125.484 119.600 -0.001 0.000 2.240 21 M HA -0.041 4.438 4.480 -0.002 0.000 0.333 21 M C -0.209 176.089 176.300 -0.004 0.000 1.110 21 M CA 1.468 56.766 55.300 -0.002 0.000 1.173 21 M CB 0.789 33.387 32.600 -0.002 0.000 1.458 21 M HN -0.011 8.278 8.290 -0.001 0.000 0.458 22 E N 1.425 121.622 120.200 -0.005 0.000 2.355 22 E HA 0.346 4.692 4.350 -0.005 0.000 0.261 22 E C -1.228 175.368 176.600 -0.008 0.000 0.943 22 E CA -0.831 55.566 56.400 -0.006 0.000 0.806 22 E CB 2.043 31.739 29.700 -0.006 0.000 1.286 22 E HN 0.035 8.392 8.360 -0.005 0.000 0.424 23 S N 1.340 117.035 115.700 -0.009 0.000 2.414 23 S HA 0.019 4.482 4.470 -0.012 0.000 0.290 23 S C -1.141 173.451 174.600 -0.013 0.000 1.160 23 S CA 0.978 59.171 58.200 -0.011 0.000 1.069 23 S CB -0.739 62.454 63.200 -0.011 0.000 1.012 23 S HN 0.122 8.427 8.310 -0.008 0.000 0.510 24 A N 7.194 130.005 122.820 -0.016 0.000 2.913 24 A HA 0.230 4.539 4.320 -0.019 0.000 0.284 24 A C -2.170 175.400 177.584 -0.023 0.000 1.273 24 A CA 0.864 52.890 52.037 -0.018 0.000 0.899 24 A CB 0.182 19.173 19.000 -0.015 0.000 1.444 24 A HN 0.381 8.521 8.150 -0.016 0.000 0.586 25 Q N 2.877 122.660 119.800 -0.028 0.000 2.451 25 Q HA 0.531 4.848 4.340 -0.038 0.000 0.281 25 Q C -2.022 173.951 176.000 -0.045 0.000 1.099 25 Q CA -2.216 53.564 55.803 -0.037 0.000 0.806 25 Q CB 0.450 29.166 28.738 -0.037 0.000 1.419 25 Q HN -0.153 8.101 8.270 -0.027 0.000 0.427 26 P HA 0.136 4.520 4.420 -0.060 0.000 0.277 26 P C -1.585 175.672 177.300 -0.072 0.000 1.276 26 P CA -0.431 62.627 63.100 -0.070 0.000 0.788 26 P CB 0.621 32.266 31.700 -0.093 0.000 1.114 27 V N -7.317 112.553 119.914 -0.074 0.000 2.733 27 V HA 0.285 4.363 4.120 -0.070 0.000 0.306 27 V C -1.282 174.764 176.094 -0.079 0.000 1.084 27 V CA -2.562 59.697 62.300 -0.069 0.000 0.905 27 V CB 3.473 35.266 31.823 -0.050 0.000 1.010 27 V HN -0.258 8.035 8.190 -0.075 -0.148 0.424 28 A N 3.356 126.126 122.820 -0.083 0.000 2.752 28 A HA -0.179 4.074 4.320 -0.111 0.000 0.292 28 A C -0.274 177.272 177.584 -0.065 0.000 1.597 28 A CA 0.279 52.263 52.037 -0.088 0.000 1.241 28 A CB -1.682 17.268 19.000 -0.083 0.000 1.061 28 A HN 0.374 8.477 8.150 -0.078 0.000 0.576 29 N N 2.917 121.578 118.700 -0.065 0.000 2.225 29 N HA -0.307 4.407 4.740 -0.043 0.000 0.257 29 N C 1.234 176.720 175.510 -0.041 0.000 1.252 29 N CA 1.062 54.083 53.050 -0.049 0.000 0.833 29 N CB 1.453 39.911 38.487 -0.048 0.000 1.068 29 N HN -0.316 8.015 8.380 -0.076 0.003 0.468 30 E N 4.826 125.007 120.200 -0.031 0.000 2.285 30 E HA -0.205 4.131 4.350 -0.024 0.000 0.194 30 E C 1.967 178.556 176.600 -0.019 0.000 0.997 30 E CA 2.657 59.043 56.400 -0.023 0.000 0.845 30 E CB -0.024 29.665 29.700 -0.018 0.000 0.782 30 E HN 0.611 8.954 8.360 -0.029 0.000 0.491 31 E N 0.284 120.471 120.200 -0.021 0.000 2.051 31 E HA -0.175 4.168 4.350 -0.012 0.000 0.189 31 E C 2.226 178.814 176.600 -0.020 0.000 0.979 31 E CA 3.517 59.907 56.400 -0.017 0.000 0.803 31 E CB 0.274 29.965 29.700 -0.016 0.000 0.761 31 E HN 0.625 9.497 8.360 -0.024 -0.527 0.451 32 I N -0.618 119.933 120.570 -0.031 0.000 2.315 32 I HA -0.342 3.806 4.170 -0.036 0.000 0.248 32 I C 2.163 178.254 176.117 -0.044 0.000 1.117 32 I CA 3.402 64.677 61.300 -0.042 0.000 1.404 32 I CB -0.191 37.776 38.000 -0.056 0.000 1.071 32 I HN -0.859 7.494 8.210 -0.035 -0.164 0.419 33 V N 0.759 120.651 119.914 -0.038 0.000 2.283 33 V HA -0.390 3.707 4.120 -0.038 0.000 0.243 33 V C 1.550 177.641 176.094 -0.006 0.000 1.039 33 V CA 3.746 66.029 62.300 -0.029 0.000 1.016 33 V CB -0.862 30.943 31.823 -0.029 0.000 0.650 33 V HN -0.124 8.038 8.190 -0.038 0.006 0.449 34 A N -1.029 121.788 122.820 -0.005 0.000 1.986 34 A HA -0.424 3.902 4.320 0.011 0.000 0.220 34 A C 1.918 179.512 177.584 0.017 0.000 1.171 34 A CA 3.275 55.315 52.037 0.006 0.000 0.640 34 A CB -0.779 18.222 19.000 0.001 0.000 0.811 34 A HN 0.232 8.240 8.150 -0.012 0.135 0.451 35 Q N -2.446 117.360 119.800 0.010 0.000 2.062 35 Q HA -0.281 4.074 4.340 0.026 0.000 0.196 35 Q C 2.732 178.758 176.000 0.044 0.000 0.967 35 Q CA 2.742 58.556 55.803 0.020 0.000 0.832 35 Q CB 0.098 28.838 28.738 0.004 0.000 0.899 35 Q HN -0.499 7.653 8.270 -0.003 0.117 0.442 36 L N 0.108 121.343 121.223 0.019 0.000 2.027 36 L HA -0.349 4.027 4.340 0.060 0.000 0.206 36 L C 2.043 179.024 176.870 0.186 0.000 1.074 36 L CA 3.362 58.225 54.840 0.039 0.000 0.745 36 L CB -0.142 41.838 42.059 -0.132 0.000 0.898 36 L HN -0.199 7.951 8.230 -0.012 0.073 0.433 37 V N -3.003 116.977 119.914 0.111 0.000 2.828 37 V HA -0.374 4.004 4.120 0.147 -0.170 0.260 37 V C 1.750 177.905 176.094 0.102 0.000 1.101 37 V CA 2.864 65.229 62.300 0.109 0.000 1.123 37 V CB -0.721 31.134 31.823 0.052 0.000 0.704 37 V HN 0.710 8.809 8.190 0.059 0.126 0.493 38 S N -2.348 113.411 115.700 0.098 0.000 2.427 38 S HA -0.109 4.396 4.470 0.058 0.000 0.224 38 S C 1.121 175.783 174.600 0.103 0.000 1.047 38 S CA 2.316 60.562 58.200 0.077 0.000 0.953 38 S CB 0.370 63.603 63.200 0.055 0.000 0.824 38 S HN -0.918 7.264 8.310 0.094 0.184 0.502 39 M N -0.557 119.144 119.600 0.168 0.000 2.267 39 M HA -0.254 4.308 4.480 0.136 0.000 0.263 39 M C 1.011 177.395 176.300 0.140 0.000 1.063 39 M CA 2.194 57.619 55.300 0.209 0.000 1.090 39 M CB 0.839 33.665 32.600 0.377 0.000 1.392 39 M HN -0.285 7.923 8.290 0.182 0.191 0.422 40 G N -4.474 104.407 108.800 0.135 0.000 2.247 40 G HA2 -0.240 3.714 3.960 -0.010 0.000 0.111 40 G HA3 -0.240 3.650 3.960 -0.116 0.000 0.111 40 G C -1.221 173.567 174.900 -0.186 0.000 1.045 40 G CA -0.461 44.614 45.100 -0.043 0.000 0.715 40 G HN -0.519 7.878 8.290 0.221 0.025 0.485 41 F N -0.652 119.317 119.950 0.033 0.000 2.631 41 F HA 0.289 4.857 4.527 0.068 0.000 0.350 41 F C -0.137 175.667 175.800 0.005 0.000 1.080 41 F CA -1.726 56.304 58.000 0.051 0.000 1.026 41 F CB 3.919 42.965 39.000 0.078 0.000 1.347 41 F HN -0.745 7.754 8.300 0.331 0.000 0.501 42 S N 1.547 117.367 115.700 0.201 0.000 2.430 42 S HA 0.275 4.714 4.470 -0.053 0.000 0.289 42 S C 0.438 174.998 174.600 -0.068 0.000 1.143 42 S CA -0.667 57.482 58.200 -0.086 0.000 1.067 42 S CB 0.673 63.554 63.200 -0.532 0.000 0.964 42 S HN 0.621 9.152 8.310 0.369 0.000 0.485 43 Q N 8.439 128.214 119.800 -0.040 0.000 2.065 43 Q HA -0.489 3.859 4.340 0.013 0.000 0.213 43 Q C 1.722 177.705 176.000 -0.028 0.000 1.012 43 Q CA 4.025 59.817 55.803 -0.018 0.000 0.876 43 Q CB -0.149 28.576 28.738 -0.021 0.000 0.954 43 Q HN 0.810 9.059 8.270 -0.035 0.000 0.413 44 L N -3.470 117.707 121.223 -0.077 0.000 1.991 44 L HA -0.315 4.283 4.340 0.005 -0.256 0.221 44 L C 1.692 178.626 176.870 0.106 0.000 1.079 44 L CA 3.254 58.085 54.840 -0.015 0.000 0.778 44 L CB -0.773 41.267 42.059 -0.031 0.000 0.893 44 L HN 0.124 8.283 8.230 -0.117 0.000 0.437 45 H N -1.671 117.461 119.070 0.104 0.000 2.293 45 H HA -0.397 4.261 4.556 0.171 0.000 0.300 45 H C 2.359 177.729 175.328 0.071 0.000 1.082 45 H CA 2.849 58.991 56.048 0.156 0.000 1.308 45 H CB -0.232 29.682 29.762 0.253 0.000 1.375 45 H HN -0.525 7.509 8.280 -0.302 0.064 0.495 46 C N -0.619 118.774 119.300 0.155 0.000 2.396 46 C HA -0.570 3.879 4.460 -0.020 0.000 0.277 46 C C 1.972 176.938 174.990 -0.040 0.000 1.231 46 C CA 6.143 65.175 59.018 0.024 0.000 1.775 46 C CB -0.807 26.944 27.740 0.019 0.000 2.036 46 C HN 0.857 9.002 8.230 0.153 0.177 0.484 47 Q N -0.242 119.541 119.800 -0.029 0.000 1.994 47 Q HA -0.353 3.936 4.340 -0.084 0.000 0.198 47 Q C 2.261 178.160 176.000 -0.169 0.000 0.976 47 Q CA 3.193 58.949 55.803 -0.078 0.000 0.828 47 Q CB -0.123 28.585 28.738 -0.049 0.000 0.894 47 Q HN 0.522 8.581 8.270 0.011 0.218 0.432 48 K N 0.052 120.345 120.400 -0.178 0.000 2.015 48 K HA -0.466 3.640 4.320 -0.357 0.000 0.216 48 K C 2.180 178.292 176.600 -0.814 0.000 1.052 48 K CA 3.376 59.414 56.287 -0.414 0.000 0.937 48 K CB -0.325 31.998 32.500 -0.293 0.000 0.719 48 K HN -0.250 7.964 8.250 -0.059 0.000 0.446 49 A N -1.182 121.201 122.820 -0.728 0.000 1.870 49 A HA -0.448 3.051 4.320 -1.368 0.000 0.219 49 A C 1.726 178.993 177.584 -0.528 0.000 1.286 49 A CA 3.264 54.912 52.037 -0.649 0.000 0.682 49 A CB -0.989 18.020 19.000 0.016 0.000 0.844 49 A HN 0.417 8.272 8.150 -0.315 0.106 0.460 50 A N -1.161 121.484 122.820 -0.291 0.000 1.881 50 A HA -0.365 3.852 4.320 -0.172 0.000 0.219 50 A C 2.968 180.393 177.584 -0.265 0.000 1.215 50 A CA 2.872 54.779 52.037 -0.217 0.000 0.648 50 A CB -0.586 18.325 19.000 -0.148 0.000 0.832 50 A HN -0.692 7.327 8.150 -0.218 0.000 0.455 51 I N -0.346 120.049 120.570 -0.291 0.000 2.087 51 I HA -0.707 3.347 4.170 -0.192 0.000 0.240 51 I C 2.428 178.343 176.117 -0.337 0.000 1.054 51 I CA 4.555 65.692 61.300 -0.270 0.000 1.311 51 I CB -0.647 37.203 38.000 -0.249 0.000 1.024 51 I HN 0.409 8.451 8.210 -0.280 0.000 0.402 52 N N -1.939 116.411 118.700 -0.583 0.000 2.184 52 N HA -0.282 4.183 4.740 -0.459 0.000 0.190 52 N C 0.895 176.190 175.510 -0.357 0.000 1.011 52 N CA 2.928 55.587 53.050 -0.652 0.000 0.867 52 N CB 0.218 37.739 38.487 -1.610 0.000 0.993 52 N HN 0.931 8.658 8.380 -0.773 0.189 0.433 53 T N -5.789 108.583 114.554 -0.304 0.000 3.248 53 T HA 0.160 4.452 4.350 -0.096 0.000 0.271 53 T C -0.424 174.206 174.700 -0.116 0.000 1.005 53 T CA -1.409 60.605 62.100 -0.144 0.000 0.902 53 T CB 0.419 69.232 68.868 -0.092 0.000 1.102 53 T HN -0.204 7.652 8.240 -0.366 0.164 0.548 54 S N 2.479 118.098 115.700 -0.135 0.000 3.364 54 S HA -0.498 3.949 4.470 -0.110 -0.043 0.361 54 S C -0.964 173.584 174.600 -0.087 0.000 1.107 54 S CA 2.309 60.449 58.200 -0.100 0.000 1.029 54 S CB -1.149 62.010 63.200 -0.069 0.000 0.912 54 S HN 0.713 8.723 8.310 -0.173 0.196 0.513 55 N N -6.335 112.302 118.700 -0.105 0.000 2.721 55 N HA -0.499 4.183 4.740 -0.096 0.000 0.249 55 N C -0.462 175.013 175.510 -0.059 0.000 1.072 55 N CA 1.393 54.392 53.050 -0.084 0.000 0.710 55 N CB -2.037 36.406 38.487 -0.074 0.000 0.993 55 N HN 0.436 8.563 8.380 -0.139 0.170 0.547 56 A N -2.329 120.458 122.820 -0.054 0.000 1.940 56 A HA -0.210 4.090 4.320 -0.033 0.000 0.219 56 A C -0.000 177.566 177.584 -0.029 0.000 1.176 56 A CA 2.067 54.083 52.037 -0.036 0.000 0.631 56 A CB 0.532 19.516 19.000 -0.027 0.000 0.814 56 A HN 0.417 8.398 8.150 -0.065 0.131 0.446 57 G N -5.701 103.079 108.800 -0.033 0.000 2.556 57 G HA2 0.043 3.988 3.960 -0.026 0.000 0.294 57 G HA3 0.043 3.993 3.960 -0.018 0.000 0.294 57 G C -0.689 174.191 174.900 -0.033 0.000 1.516 57 G CA -0.282 44.802 45.100 -0.027 0.000 0.824 57 G HN -0.829 7.434 8.290 -0.041 0.002 0.535 58 V N 4.129 124.024 119.914 -0.033 0.000 2.317 58 V HA -0.581 3.503 4.120 -0.060 0.000 0.251 58 V C 1.430 177.497 176.094 -0.044 0.000 1.065 58 V CA 4.338 66.612 62.300 -0.044 0.000 1.049 58 V CB -0.006 31.799 31.823 -0.030 0.000 0.651 58 V HN 0.477 8.651 8.190 -0.026 0.000 0.450 59 E N -1.119 119.068 120.200 -0.021 0.000 2.051 59 E HA -0.384 3.960 4.350 -0.010 0.000 0.192 59 E C 1.727 178.326 176.600 -0.001 0.000 0.991 59 E CA 3.293 59.688 56.400 -0.008 0.000 0.799 59 E CB -0.910 28.793 29.700 0.005 0.000 0.748 59 E HN 0.574 8.925 8.360 -0.015 0.001 0.449 60 E N 0.124 120.323 120.200 -0.001 0.000 2.031 60 E HA -0.327 4.044 4.350 0.036 0.000 0.193 60 E C 2.178 178.794 176.600 0.027 0.000 0.994 60 E CA 2.716 59.126 56.400 0.016 0.000 0.800 60 E CB -0.272 29.429 29.700 0.001 0.000 0.752 60 E HN -0.736 7.530 8.360 -0.009 0.089 0.447 61 A N 0.210 123.015 122.820 -0.025 0.000 1.859 61 A HA -0.318 3.881 4.320 -0.062 0.083 0.217 61 A C 2.341 179.923 177.584 -0.004 0.000 1.198 61 A CA 3.144 55.152 52.037 -0.048 0.000 0.629 61 A CB -0.658 18.280 19.000 -0.103 0.000 0.830 61 A HN 0.402 8.526 8.150 -0.043 0.000 0.446 62 M N -1.481 118.060 119.600 -0.098 0.000 2.065 62 M HA -0.538 3.719 4.480 -0.372 0.000 0.259 62 M C 2.058 178.359 176.300 0.002 0.000 1.069 62 M CA 3.964 59.154 55.300 -0.183 0.000 1.110 62 M CB -0.042 32.436 32.600 -0.204 0.000 1.328 62 M HN 0.070 8.295 8.290 -0.108 0.000 0.405 63 N N -0.694 118.034 118.700 0.046 0.000 2.069 63 N HA -0.410 4.368 4.740 0.064 0.000 0.196 63 N C 2.014 177.603 175.510 0.132 0.000 1.024 63 N CA 3.426 56.525 53.050 0.081 0.000 0.869 63 N CB -0.301 38.232 38.487 0.078 0.000 1.035 63 N HN 0.216 8.494 8.380 0.024 0.116 0.434 64 W N 0.053 121.344 121.300 -0.016 0.000 2.355 64 W HA -0.357 4.347 4.660 0.073 0.000 0.309 64 W C 2.676 179.239 176.519 0.072 0.000 1.206 64 W CA 3.842 61.192 57.345 0.009 0.000 1.284 64 W CB 0.109 29.506 29.460 -0.105 0.000 1.145 64 W HN -0.106 8.162 8.180 0.282 0.080 0.502 65 L N -0.603 120.820 121.223 0.333 0.000 2.042 65 L HA -0.493 4.000 4.340 0.254 0.000 0.210 65 L C 2.524 179.447 176.870 0.088 0.000 1.076 65 L CA 3.738 58.714 54.840 0.227 0.000 0.749 65 L CB -0.197 41.967 42.059 0.175 0.000 0.893 65 L HN -0.214 8.126 8.230 0.333 0.090 0.432 66 L N -2.942 118.338 121.223 0.096 0.000 2.450 66 L HA -0.288 4.119 4.340 0.111 0.000 0.224 66 L C 1.087 177.936 176.870 -0.035 0.000 1.149 66 L CA 2.380 57.261 54.840 0.069 0.000 0.816 66 L CB -0.507 41.604 42.059 0.087 0.000 0.932 66 L HN 0.530 8.632 8.230 0.102 0.189 0.449 67 S N -3.445 112.186 115.700 -0.114 0.000 2.603 67 S HA 0.067 4.428 4.470 -0.182 0.000 0.232 67 S C -0.391 173.914 174.600 -0.492 0.000 1.016 67 S CA 0.431 58.496 58.200 -0.224 0.000 0.976 67 S CB 0.895 64.004 63.200 -0.152 0.000 0.921 67 S HN 0.031 8.123 8.310 -0.106 0.154 0.516 68 H N 0.669 119.348 119.070 -0.651 0.000 2.750 68 H HA 0.230 4.590 4.556 -0.636 -0.186 0.252 68 H C -0.273 174.799 175.328 -0.428 0.000 1.176 68 H CA -0.275 55.276 56.048 -0.828 0.000 0.987 68 H CB 1.669 30.149 29.762 -2.137 0.000 1.810 68 H HN -0.031 7.898 8.280 -0.297 0.173 0.630 69 M N 0.363 119.863 119.600 -0.166 0.000 2.193 69 M HA -0.146 4.312 4.480 -0.037 0.000 0.265 69 M C 0.394 176.637 176.300 -0.095 0.000 1.071 69 M CA 2.701 57.963 55.300 -0.062 0.000 1.140 69 M CB 0.371 32.985 32.600 0.023 0.000 1.369 69 M HN -0.531 7.659 8.290 -0.167 0.000 0.423 70 D N -1.911 118.415 120.400 -0.123 0.000 3.133 70 D HA 0.100 4.695 4.640 -0.075 0.000 0.288 70 D C -1.808 174.409 176.300 -0.137 0.000 1.346 70 D CA -0.800 53.137 54.000 -0.104 0.000 0.934 70 D CB -0.774 39.974 40.800 -0.087 0.000 1.042 70 D HN -0.204 8.074 8.370 -0.153 0.000 0.506 71 D N -0.559 119.754 120.400 -0.145 0.000 2.547 71 D HA 0.352 4.911 4.640 -0.135 0.000 0.231 71 D C -1.354 174.906 176.300 -0.066 0.000 1.099 71 D CA -3.098 50.820 54.000 -0.136 0.000 0.901 71 D CB 3.072 43.751 40.800 -0.202 0.000 1.478 71 D HN -0.817 7.416 8.370 -0.142 0.052 0.471 72 P HA 0.187 4.750 4.420 0.001 -0.143 0.221 72 P C -0.293 177.027 177.300 0.034 0.000 1.155 72 P CA 1.337 64.437 63.100 0.001 0.000 0.812 72 P CB 0.901 32.602 31.700 0.002 0.000 0.801 73 D N -0.384 120.051 120.400 0.057 0.000 2.144 73 D HA -0.251 4.448 4.640 0.099 0.000 0.199 73 D C 2.020 178.401 176.300 0.135 0.000 0.984 73 D CA 2.816 56.887 54.000 0.117 0.000 0.834 73 D CB -1.251 39.666 40.800 0.195 0.000 0.955 73 D HN 0.266 8.661 8.370 0.042 0.000 0.465 74 I N -4.438 116.184 120.570 0.086 0.000 2.381 74 I HA -0.363 3.873 4.170 0.109 0.000 0.255 74 I C 0.388 176.525 176.117 0.033 0.000 1.140 74 I CA 2.001 63.274 61.300 -0.045 0.000 1.404 74 I CB -0.041 37.769 38.000 -0.316 0.000 1.075 74 I HN 0.038 8.277 8.210 0.049 0.000 0.433 75 D N -3.292 117.163 120.400 0.091 0.000 2.262 75 D HA -0.052 4.747 4.640 0.265 0.000 0.212 75 D C -0.028 176.354 176.300 0.136 0.000 0.964 75 D CA 1.326 55.419 54.000 0.155 0.000 0.875 75 D CB 1.045 41.904 40.800 0.098 0.000 0.996 75 D HN -0.534 7.705 8.370 0.058 0.166 0.497 76 A N 1.291 124.175 122.820 0.108 0.000 2.555 76 A HA -0.013 4.351 4.320 0.074 0.000 0.233 76 A C -1.387 176.256 177.584 0.097 0.000 1.060 76 A CA -0.773 51.318 52.037 0.090 0.000 0.759 76 A CB -0.368 18.681 19.000 0.082 0.000 0.995 76 A HN -0.683 7.418 8.150 0.098 0.108 0.506 77 P HA 0.124 4.585 4.420 0.068 0.000 0.277 77 P C -0.173 177.155 177.300 0.047 0.000 1.240 77 P CA -0.616 62.519 63.100 0.058 0.000 0.798 77 P CB 1.009 32.733 31.700 0.041 0.000 0.979 78 I N 1.226 121.817 120.570 0.034 0.000 2.163 78 I HA -0.221 3.956 4.170 0.012 0.000 0.240 78 I C 0.604 176.724 176.117 0.005 0.000 1.081 78 I CA 2.353 63.660 61.300 0.012 0.000 1.353 78 I CB 0.340 38.337 38.000 -0.006 0.000 1.054 78 I HN 0.283 8.514 8.210 0.035 0.000 0.407 79 S N 1.088 116.791 115.700 0.006 0.000 2.667 79 S HA 0.140 4.612 4.470 0.002 0.000 0.304 79 S C -1.266 173.340 174.600 0.009 0.000 1.135 79 S CA -0.529 57.673 58.200 0.003 0.000 1.125 79 S CB 0.055 63.253 63.200 -0.003 0.000 0.996 79 S HN -0.280 8.035 8.310 0.009 0.000 0.474 80 G N 3.312 112.119 108.800 0.012 0.000 3.058 80 G HA2 0.373 4.340 3.960 0.012 0.000 0.282 80 G HA3 0.373 4.344 3.960 0.018 0.000 0.282 80 G C -3.131 171.777 174.900 0.012 0.000 1.248 80 G CA -0.041 45.067 45.100 0.014 0.000 0.822 80 G HN -0.026 8.271 8.290 0.012 0.000 0.579 81 P HA 0.145 4.571 4.420 0.010 0.000 0.249 81 P C -0.998 176.310 177.300 0.014 0.000 1.737 81 P CA -0.618 62.489 63.100 0.012 0.000 1.128 81 P CB -1.282 30.425 31.700 0.012 0.000 1.942 82 S N 3.439 119.147 115.700 0.013 0.000 2.553 82 S HA -0.277 4.203 4.470 0.017 0.000 0.293 82 S C -0.458 174.150 174.600 0.014 0.000 1.296 82 S CA 0.863 59.071 58.200 0.014 0.000 1.046 82 S CB 0.483 63.690 63.200 0.011 0.000 0.810 82 S HN -0.054 8.231 8.310 0.011 0.031 0.505 83 S N 1.602 117.311 115.700 0.016 0.000 2.546 83 S HA 0.335 4.812 4.470 0.012 0.000 0.303 83 S C -1.712 172.898 174.600 0.016 0.000 1.067 83 S CA 0.075 58.284 58.200 0.014 0.000 0.944 83 S CB 1.073 64.281 63.200 0.014 0.000 1.155 83 S HN 0.703 9.024 8.310 0.018 0.000 0.449 84 G N 0.000 108.809 108.800 0.015 0.000 5.446 84 G HA2 0.000 nan 3.960 nan 0.000 0.244 84 G HA3 0.000 3.971 3.960 0.018 0.000 0.244 84 G CA 0.000 45.109 45.100 0.016 0.000 0.502 84 G HN 0.000 8.298 8.290 0.013 0.000 0.925