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 2ea6_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTGL RPSGTVSCPI CMDGYSEIVQ NGRLIVSTEC GHVFCSQCLR DATA SEQUENCE DSLKNANTCP TCRKKINHK 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 0.000 1 G HA3 0.000 3.963 3.960 0.005 0.000 0.000 1 G C 0.000 174.903 174.900 0.006 0.000 0.000 1 G CA 0.000 45.103 45.100 0.005 0.000 0.000 2 S N 2.205 117.908 115.700 0.005 0.000 2.406 2 S HA 0.281 4.755 4.470 0.006 0.000 0.224 2 S C 0.493 175.095 174.600 0.004 0.000 1.426 2 S CA -0.668 57.535 58.200 0.005 0.000 1.179 2 S CB 0.309 63.512 63.200 0.005 0.000 1.042 2 S HN 0.028 8.340 8.310 0.004 0.000 0.479 3 S N 5.288 120.990 115.700 0.004 0.000 2.356 3 S HA -0.093 4.378 4.470 0.002 0.000 0.223 3 S C 0.432 175.033 174.600 0.002 0.000 1.032 3 S CA 1.315 59.517 58.200 0.003 0.000 1.005 3 S CB 0.430 63.631 63.200 0.002 0.000 0.867 3 S HN 0.625 8.937 8.310 0.004 0.000 0.449 4 G N 0.692 109.493 108.800 0.003 0.000 2.356 4 G HA2 -0.197 3.765 3.960 0.003 0.000 0.233 4 G HA3 -0.197 3.764 3.960 0.002 0.000 0.233 4 G C -1.373 173.527 174.900 0.002 0.000 1.105 4 G CA -0.346 44.756 45.100 0.002 0.000 0.861 4 G HN 0.085 8.377 8.290 0.003 0.000 0.493 5 S N -0.369 115.332 115.700 0.001 0.000 2.537 5 S HA 0.068 4.538 4.470 -0.000 0.000 0.275 5 S C 0.302 174.903 174.600 0.000 0.000 1.272 5 S CA -0.278 57.922 58.200 0.000 0.000 1.050 5 S CB 0.882 64.081 63.200 -0.001 0.000 0.961 5 S HN -0.390 7.922 8.310 0.002 0.000 0.496 6 S N 6.679 122.379 115.700 -0.000 0.000 2.516 6 S HA 0.182 4.652 4.470 -0.000 0.000 0.268 6 S C -0.100 174.499 174.600 -0.002 0.000 1.251 6 S CA -0.001 58.199 58.200 -0.001 0.000 1.153 6 S CB 0.359 63.559 63.200 -0.000 0.000 1.009 6 S HN 0.380 8.689 8.310 -0.001 0.000 0.479 7 G N 4.365 113.164 108.800 -0.002 0.000 2.574 7 G HA2 0.198 4.156 3.960 -0.004 0.000 0.248 7 G HA3 0.198 4.155 3.960 -0.005 0.000 0.248 7 G C 0.173 175.070 174.900 -0.004 0.000 1.422 7 G CA -0.055 45.043 45.100 -0.004 0.000 1.051 7 G HN 0.228 8.517 8.290 -0.002 0.000 0.560 8 T N -3.162 111.389 114.554 -0.005 0.000 3.071 8 T HA 0.304 4.652 4.350 -0.004 0.000 0.239 8 T C 0.875 175.571 174.700 -0.006 0.000 0.997 8 T CA 0.914 63.011 62.100 -0.005 0.000 1.134 8 T CB 1.353 70.217 68.868 -0.005 0.000 0.928 8 T HN 0.522 8.758 8.240 -0.006 0.000 0.453 9 G N 1.205 110.000 108.800 -0.008 0.000 2.450 9 G HA2 0.096 4.052 3.960 -0.008 0.000 0.273 9 G HA3 0.096 4.051 3.960 -0.009 0.000 0.273 9 G C -2.659 172.233 174.900 -0.014 0.000 1.221 9 G CA -0.328 44.767 45.100 -0.010 0.000 0.900 9 G HN -0.380 7.905 8.290 -0.009 0.000 0.483 10 L N 1.528 122.740 121.223 -0.018 0.000 2.385 10 L HA 0.235 4.559 4.340 -0.026 0.000 0.273 10 L C -0.476 176.378 176.870 -0.027 0.000 0.990 10 L CA -0.239 54.585 54.840 -0.026 0.000 0.821 10 L CB 2.528 44.565 42.059 -0.036 0.000 1.279 10 L HN 0.000 8.221 8.230 -0.016 0.000 0.412 11 R N 4.078 124.561 120.500 -0.028 0.000 2.547 11 R HA -0.164 4.163 4.340 -0.021 0.000 0.269 11 R C -0.459 175.825 176.300 -0.027 0.000 0.968 11 R CA -0.091 55.994 56.100 -0.025 0.000 1.101 11 R CB -0.433 29.851 30.300 -0.027 0.000 0.898 11 R HN 0.355 8.608 8.270 -0.028 0.000 0.416 12 P HA 0.012 4.419 4.420 -0.021 0.000 0.239 12 P C -0.194 177.092 177.300 -0.023 0.000 1.184 12 P CA 0.622 63.709 63.100 -0.021 0.000 0.760 12 P CB 0.393 32.083 31.700 -0.016 0.000 0.884 13 S N 0.000 115.684 115.700 -0.027 0.000 2.412 13 S HA -0.316 4.139 4.470 -0.024 0.000 0.246 13 S C 0.707 175.289 174.600 -0.030 0.000 1.073 13 S CA 1.684 59.866 58.200 -0.029 0.000 1.186 13 S CB 0.107 63.285 63.200 -0.036 0.000 1.084 13 S HN 0.191 8.370 8.310 -0.028 0.114 0.434 14 G N -0.607 108.170 108.800 -0.038 0.000 2.352 14 G HA2 -0.001 3.941 3.960 -0.030 0.000 0.302 14 G HA3 -0.001 3.939 3.960 -0.032 0.000 0.302 14 G C -2.432 172.437 174.900 -0.052 0.000 1.370 14 G CA -0.299 44.779 45.100 -0.037 0.000 0.918 14 G HN -0.182 8.081 8.290 -0.045 0.000 0.610 15 T N -2.520 112.009 114.554 -0.042 0.000 2.933 15 T HA 0.311 4.609 4.350 -0.087 0.000 0.305 15 T C 0.184 174.874 174.700 -0.016 0.000 1.092 15 T CA -1.641 60.431 62.100 -0.047 0.000 1.008 15 T CB 2.578 71.428 68.868 -0.029 0.000 1.102 15 T HN -0.263 7.959 8.240 -0.030 0.000 0.469 16 V N -0.030 119.885 119.914 0.001 0.000 3.098 16 V HA -0.197 3.915 4.120 -0.013 0.000 0.298 16 V C -0.675 175.426 176.094 0.011 0.000 1.200 16 V CA 0.449 62.761 62.300 0.020 0.000 1.321 16 V CB 0.691 32.569 31.823 0.092 0.000 0.947 16 V HN 0.106 8.283 8.190 -0.021 0.000 0.513 17 S N 1.823 117.500 115.700 -0.039 0.000 2.720 17 S HA 0.195 4.651 4.470 -0.023 0.000 0.278 17 S C -1.282 173.246 174.600 -0.120 0.000 1.172 17 S CA -1.091 57.076 58.200 -0.055 0.000 1.019 17 S CB 1.723 64.890 63.200 -0.054 0.000 1.049 17 S HN -0.277 7.993 8.310 -0.068 0.000 0.483 18 C N 6.682 125.932 119.300 -0.082 0.000 2.255 18 C HA 0.707 5.186 4.460 -0.232 -0.158 0.326 18 C C -0.998 173.969 174.990 -0.039 0.000 1.258 18 C CA -3.285 55.679 59.018 -0.091 0.000 1.676 18 C CB 1.498 29.241 27.740 0.005 0.000 2.314 18 C HN 0.313 8.520 8.230 -0.038 0.000 0.509 19 P HA -0.027 4.380 4.420 -0.022 0.000 0.230 19 P C -0.657 176.676 177.300 0.056 0.000 1.158 19 P CA 1.778 64.877 63.100 -0.002 0.000 0.769 19 P CB 0.028 31.719 31.700 -0.016 0.000 0.807 20 I N -1.180 119.458 120.570 0.113 0.000 2.162 20 I HA -0.184 4.033 4.170 0.077 0.000 0.238 20 I C 1.455 177.602 176.117 0.050 0.000 1.076 20 I CA 1.682 63.039 61.300 0.095 0.000 1.353 20 I CB -0.638 37.440 38.000 0.129 0.000 1.063 20 I HN -0.144 8.101 8.210 0.156 0.058 0.408 21 C N -5.550 113.777 119.300 0.045 0.000 2.906 21 C HA 0.378 4.850 4.460 0.020 0.000 0.274 21 C C 0.216 175.214 174.990 0.013 0.000 1.257 21 C CA -1.441 57.592 59.018 0.024 0.000 1.695 21 C CB 1.150 28.902 27.740 0.020 0.000 1.958 21 C HN -0.386 7.880 8.230 0.060 0.000 0.619 22 M N -1.396 118.211 119.600 0.012 0.000 2.136 22 M HA -0.497 4.110 4.480 -0.007 -0.131 0.194 22 M C -1.731 174.569 176.300 0.001 0.000 0.337 22 M CA 1.494 56.795 55.300 0.001 0.000 0.385 22 M CB -3.171 29.430 32.600 0.000 0.000 1.066 22 M HN -0.287 7.950 8.290 0.019 0.065 0.943 23 D N -0.871 119.530 120.400 0.002 0.000 2.350 23 D HA 0.238 4.880 4.640 0.003 0.000 0.238 23 D C -0.302 176.003 176.300 0.010 0.000 0.989 23 D CA -1.217 52.785 54.000 0.003 0.000 0.921 23 D CB 4.145 44.943 40.800 -0.003 0.000 1.297 23 D HN -0.825 7.544 8.370 0.003 0.002 0.490 24 G N -0.050 108.761 108.800 0.019 0.000 2.468 24 G HA2 -0.101 3.888 3.960 0.049 0.000 0.264 24 G HA3 -0.101 3.892 3.960 0.055 0.000 0.264 24 G C 0.184 175.130 174.900 0.076 0.000 1.460 24 G CA 0.698 45.827 45.100 0.049 0.000 1.060 24 G HN 0.261 8.559 8.290 0.013 0.000 0.543 25 Y N 1.029 121.322 120.300 -0.012 0.000 2.205 25 Y HA -0.269 4.274 4.550 -0.011 0.000 0.292 25 Y C 1.268 177.165 175.900 -0.006 0.000 1.119 25 Y CA 3.233 61.327 58.100 -0.010 0.000 1.117 25 Y CB 0.401 38.854 38.460 -0.012 0.000 1.037 25 Y HN 0.177 8.584 8.280 0.213 0.000 0.510 26 S N -0.312 115.410 115.700 0.037 0.000 2.378 26 S HA -0.401 3.973 4.470 -0.160 0.000 0.229 26 S C 0.935 175.441 174.600 -0.157 0.000 1.052 26 S CA 3.221 61.376 58.200 -0.075 0.000 1.084 26 S CB -1.154 62.081 63.200 0.059 0.000 0.950 26 S HN 0.043 8.532 8.310 0.298 0.000 0.440 27 E N -0.306 119.844 120.200 -0.083 0.000 2.035 27 E HA -0.226 4.089 4.350 -0.058 0.000 0.204 27 E C 2.173 178.705 176.600 -0.113 0.000 1.025 27 E CA 2.266 58.622 56.400 -0.073 0.000 0.835 27 E CB -0.119 29.558 29.700 -0.037 0.000 0.764 27 E HN 0.002 8.341 8.360 -0.034 0.000 0.457 28 I N -1.283 119.204 120.570 -0.137 0.000 2.113 28 I HA -0.509 3.609 4.170 -0.087 0.000 0.242 28 I C 1.229 177.229 176.117 -0.195 0.000 1.064 28 I CA 3.745 64.959 61.300 -0.142 0.000 1.320 28 I CB 0.419 38.340 38.000 -0.133 0.000 1.028 28 I HN -0.767 7.371 8.210 -0.119 0.000 0.406 29 V N -8.258 111.442 119.914 -0.358 0.000 3.478 29 V HA 0.081 4.213 4.120 -0.223 -0.145 0.323 29 V C -0.226 175.744 176.094 -0.207 0.000 1.241 29 V CA 0.065 62.164 62.300 -0.335 0.000 1.274 29 V CB -0.901 30.563 31.823 -0.598 0.000 1.115 29 V HN -0.272 7.609 8.190 -0.514 0.000 0.424 30 Q N 1.974 121.686 119.800 -0.146 0.000 2.375 30 Q HA 0.049 4.341 4.340 -0.080 0.000 0.316 30 Q C -0.309 175.655 176.000 -0.059 0.000 0.927 30 Q CA -0.438 55.313 55.803 -0.087 0.000 1.029 30 Q CB -0.399 28.297 28.738 -0.069 0.000 1.202 30 Q HN -0.185 7.787 8.270 -0.147 0.210 0.431 31 N N -2.385 116.280 118.700 -0.058 0.000 2.783 31 N HA -0.195 4.524 4.740 -0.035 0.000 0.247 31 N C -1.213 174.276 175.510 -0.034 0.000 1.089 31 N CA 0.434 53.461 53.050 -0.038 0.000 0.690 31 N CB -0.999 37.472 38.487 -0.026 0.000 0.991 31 N HN 0.032 8.281 8.380 -0.073 0.088 0.552 32 G N -3.094 105.681 108.800 -0.042 0.000 2.613 32 G HA2 0.195 4.141 3.960 -0.024 0.000 0.208 32 G HA3 0.195 4.135 3.960 -0.034 0.000 0.208 32 G C -0.911 173.971 174.900 -0.029 0.000 1.318 32 G CA 0.485 45.566 45.100 -0.032 0.000 0.559 32 G HN -0.243 8.013 8.290 -0.056 0.000 1.015 33 R N -0.898 119.578 120.500 -0.041 0.000 2.739 33 R HA 0.328 4.791 4.340 -0.019 -0.134 0.271 33 R C -2.496 173.779 176.300 -0.041 0.000 1.010 33 R CA -0.776 55.306 56.100 -0.030 0.000 0.897 33 R CB 4.505 34.793 30.300 -0.019 0.000 1.236 33 R HN -0.279 7.956 8.270 -0.059 0.000 0.466 34 L N 0.660 121.871 121.223 -0.021 0.000 2.325 34 L HA 0.258 4.577 4.340 -0.035 0.000 0.279 34 L C -1.054 175.817 176.870 0.001 0.000 1.054 34 L CA -1.701 53.129 54.840 -0.016 0.000 0.804 34 L CB 2.563 44.621 42.059 -0.001 0.000 1.200 34 L HN 0.493 8.717 8.230 -0.009 0.000 0.436 35 I N 4.114 124.690 120.570 0.010 0.000 2.494 35 I HA -0.097 4.098 4.170 0.041 0.000 0.289 35 I C -0.192 175.957 176.117 0.052 0.000 1.106 35 I CA -0.643 60.685 61.300 0.046 0.000 1.369 35 I CB -1.754 36.309 38.000 0.106 0.000 1.410 35 I HN 0.095 8.307 8.210 0.002 0.000 0.523 36 V N 6.496 126.446 119.914 0.059 0.000 3.096 36 V HA 0.713 4.855 4.120 0.036 0.000 0.319 36 V C -1.659 174.482 176.094 0.079 0.000 1.103 36 V CA -2.510 59.822 62.300 0.054 0.000 1.016 36 V CB 2.616 34.464 31.823 0.041 0.000 1.090 36 V HN 0.400 8.632 8.190 0.071 0.000 0.449 37 S N -0.197 115.541 115.700 0.064 0.000 2.627 37 S HA 0.655 5.194 4.470 0.115 0.000 0.283 37 S C -0.946 173.710 174.600 0.093 0.000 1.127 37 S CA -1.367 56.883 58.200 0.084 0.000 0.863 37 S CB 2.838 66.064 63.200 0.042 0.000 1.121 37 S HN 0.046 8.373 8.310 0.029 0.000 0.479 38 T N -1.884 112.752 114.554 0.137 0.000 2.916 38 T HA 0.398 4.782 4.350 0.057 0.000 0.292 38 T C 0.139 174.882 174.700 0.072 0.000 1.064 38 T CA -2.149 60.023 62.100 0.120 0.000 1.011 38 T CB 2.333 71.341 68.868 0.234 0.000 1.152 38 T HN -0.122 8.203 8.240 0.142 0.000 0.510 39 E N -0.048 120.183 120.200 0.053 0.000 2.046 39 E HA -0.224 4.138 4.350 0.020 0.000 0.190 39 E C 0.976 177.581 176.600 0.007 0.000 0.982 39 E CA 1.685 58.102 56.400 0.029 0.000 0.800 39 E CB -0.308 29.412 29.700 0.032 0.000 0.756 39 E HN 0.643 9.037 8.360 0.057 0.000 0.449 40 C N -3.796 115.514 119.300 0.017 0.000 2.391 40 C HA -0.206 4.237 4.460 -0.029 0.000 0.276 40 C C 1.020 175.925 174.990 -0.143 0.000 1.191 40 C CA -0.115 58.883 59.018 -0.033 0.000 1.808 40 C CB -1.464 26.289 27.740 0.022 0.000 2.095 40 C HN 0.005 8.265 8.230 0.049 0.000 0.478 41 G N 1.820 110.543 108.800 -0.128 0.000 2.247 41 G HA2 -0.171 3.736 3.960 -0.088 0.000 0.111 41 G HA3 -0.171 3.654 3.960 -0.224 0.000 0.111 41 G C -1.235 173.510 174.900 -0.259 0.000 1.045 41 G CA -0.443 44.547 45.100 -0.184 0.000 0.715 41 G HN 0.027 8.281 8.290 -0.024 0.022 0.485 42 H N -0.829 118.259 119.070 0.030 0.000 2.894 42 H HA 0.327 4.790 4.556 -0.155 0.000 0.368 42 H C -1.656 173.520 175.328 -0.253 0.000 1.181 42 H CA -1.729 54.248 56.048 -0.117 0.000 1.146 42 H CB 4.180 33.916 29.762 -0.042 0.000 1.839 42 H HN -0.826 7.507 8.280 0.090 0.000 0.557 43 V N -0.300 119.368 119.914 -0.410 0.000 2.483 43 V HA 0.080 4.121 4.120 -0.131 0.000 0.295 43 V C -1.678 173.936 176.094 -0.800 0.000 1.035 43 V CA 0.032 62.107 62.300 -0.375 0.000 0.896 43 V CB 1.226 32.937 31.823 -0.187 0.000 0.986 43 V HN 0.540 8.468 8.190 -0.437 0.000 0.447 44 F N 2.588 122.555 119.950 0.028 0.000 2.754 44 F HA 0.322 4.852 4.527 0.006 0.000 0.320 44 F C -1.435 174.366 175.800 0.002 0.000 1.156 44 F CA -1.040 56.966 58.000 0.009 0.000 0.950 44 F CB 3.979 42.981 39.000 0.004 0.000 1.388 44 F HN -0.095 8.253 8.300 0.080 0.000 0.485 45 C N -0.805 118.625 119.300 0.216 0.000 2.345 45 C HA 0.625 5.240 4.460 0.074 -0.111 0.370 45 C C 1.314 176.348 174.990 0.074 0.000 1.209 45 C CA -0.711 58.367 59.018 0.099 0.000 2.133 45 C CB 2.273 30.049 27.740 0.061 0.000 2.293 45 C HN 0.662 9.060 8.230 0.279 0.000 0.544 46 S N 1.262 116.984 115.700 0.036 0.000 2.353 46 S HA -0.353 4.128 4.470 0.019 0.000 0.222 46 S C 1.932 176.541 174.600 0.015 0.000 1.035 46 S CA 3.926 62.138 58.200 0.020 0.000 1.025 46 S CB -0.174 63.032 63.200 0.010 0.000 0.902 46 S HN 0.177 8.502 8.310 0.025 0.000 0.440 47 Q N -0.976 118.832 119.800 0.014 0.000 1.990 47 Q HA -0.143 4.201 4.340 0.006 0.000 0.200 47 Q C 2.182 178.186 176.000 0.008 0.000 0.980 47 Q CA 3.094 58.902 55.803 0.008 0.000 0.832 47 Q CB -0.790 27.951 28.738 0.005 0.000 0.897 47 Q HN 0.611 8.889 8.270 0.013 0.000 0.427 48 C N -0.719 118.594 119.300 0.022 0.000 2.328 48 C HA -0.344 4.124 4.460 0.014 0.000 0.276 48 C C 2.442 177.422 174.990 -0.017 0.000 1.173 48 C CA 3.190 62.222 59.018 0.024 0.000 1.774 48 C CB -1.437 26.350 27.740 0.079 0.000 2.009 48 C HN -0.062 8.186 8.230 0.029 0.000 0.436 49 L N -0.148 121.062 121.223 -0.021 0.000 1.956 49 L HA -0.440 3.737 4.340 -0.272 0.000 0.216 49 L C 1.614 178.434 176.870 -0.084 0.000 1.073 49 L CA 3.285 58.049 54.840 -0.127 0.000 0.762 49 L CB -0.543 41.464 42.059 -0.087 0.000 0.889 49 L HN -0.354 7.904 8.230 0.047 0.000 0.433 50 R N -1.680 118.801 120.500 -0.033 0.000 2.174 50 R HA -0.525 3.820 4.340 0.009 0.000 0.253 50 R C 2.203 178.494 176.300 -0.014 0.000 1.165 50 R CA 3.335 59.431 56.100 -0.007 0.000 0.984 50 R CB -0.526 29.778 30.300 0.008 0.000 0.873 50 R HN -0.507 7.751 8.270 -0.018 0.000 0.456 51 D N -3.019 117.366 120.400 -0.024 0.000 2.137 51 D HA -0.140 4.492 4.640 -0.015 0.000 0.202 51 D C 1.687 177.964 176.300 -0.039 0.000 0.970 51 D CA 3.176 57.162 54.000 -0.023 0.000 0.837 51 D CB 0.129 40.918 40.800 -0.017 0.000 0.981 51 D HN 0.107 8.333 8.370 -0.025 0.130 0.475 52 S N 0.663 116.322 115.700 -0.069 0.000 2.353 52 S HA -0.312 4.116 4.470 -0.072 0.000 0.222 52 S C 2.230 176.787 174.600 -0.072 0.000 1.035 52 S CA 3.314 61.459 58.200 -0.093 0.000 1.025 52 S CB -0.184 62.907 63.200 -0.182 0.000 0.902 52 S HN -0.379 7.785 8.310 -0.079 0.099 0.440 53 L N -1.022 120.161 121.223 -0.066 0.000 2.089 53 L HA -0.329 3.988 4.340 -0.038 0.000 0.213 53 L C 2.297 179.154 176.870 -0.021 0.000 1.079 53 L CA 3.683 58.504 54.840 -0.032 0.000 0.758 53 L CB -0.458 41.604 42.059 0.005 0.000 0.891 53 L HN -0.260 7.924 8.230 -0.078 0.000 0.433 54 K N -3.392 116.996 120.400 -0.020 0.000 2.062 54 K HA -0.255 4.058 4.320 -0.012 0.000 0.205 54 K C 1.329 177.918 176.600 -0.017 0.000 1.051 54 K CA 2.598 58.877 56.287 -0.015 0.000 0.941 54 K CB -0.348 32.145 32.500 -0.012 0.000 0.719 54 K HN -0.737 7.378 8.250 -0.023 0.121 0.440 55 N N -2.084 116.603 118.700 -0.023 0.000 2.178 55 N HA -0.047 4.683 4.740 -0.016 0.000 0.189 55 N C -0.217 175.280 175.510 -0.022 0.000 1.048 55 N CA 2.095 55.132 53.050 -0.021 0.000 0.855 55 N CB 0.950 39.424 38.487 -0.022 0.000 1.028 55 N HN -0.772 7.508 8.380 -0.028 0.083 0.441 56 A N -0.366 122.435 122.820 -0.031 0.000 2.394 56 A HA 0.302 4.609 4.320 -0.020 0.000 0.333 56 A C -0.240 177.323 177.584 -0.035 0.000 1.397 56 A CA -1.164 50.855 52.037 -0.029 0.000 0.884 56 A CB -0.281 18.701 19.000 -0.030 0.000 1.147 56 A HN -0.005 8.121 8.150 -0.040 0.000 0.505 57 N N 2.631 121.317 118.700 -0.023 0.000 2.073 57 N HA -0.344 4.515 4.740 -0.019 -0.130 0.199 57 N C 0.520 176.016 175.510 -0.022 0.000 1.023 57 N CA 2.612 55.650 53.050 -0.019 0.000 0.880 57 N CB -0.272 38.209 38.487 -0.010 0.000 1.052 57 N HN 0.382 8.751 8.380 -0.018 0.000 0.449 58 T N -5.041 109.503 114.554 -0.016 0.000 2.802 58 T HA -0.238 4.112 4.350 -0.000 0.000 0.305 58 T C -0.511 174.171 174.700 -0.031 0.000 1.053 58 T CA -0.426 61.668 62.100 -0.009 0.000 1.058 58 T CB 0.768 69.639 68.868 0.005 0.000 0.988 58 T HN -0.541 7.695 8.240 -0.013 -0.003 0.539 59 C N 3.225 122.519 119.300 -0.010 0.000 2.611 59 C HA 0.038 4.405 4.460 -0.153 0.000 0.416 59 C C 0.207 175.188 174.990 -0.016 0.000 1.366 59 C CA -1.093 57.907 59.018 -0.029 0.000 1.761 59 C CB -0.139 27.675 27.740 0.124 0.000 2.619 59 C HN 0.228 8.470 8.230 0.020 0.000 0.606 60 P HA -0.006 4.400 4.420 -0.024 0.000 0.239 60 P C -1.337 175.990 177.300 0.044 0.000 1.184 60 P CA 0.797 63.879 63.100 -0.029 0.000 0.760 60 P CB -0.285 31.371 31.700 -0.073 0.000 0.884 61 T N -0.293 114.319 114.554 0.097 0.000 3.311 61 T HA 0.134 4.494 4.350 0.017 0.000 0.239 61 T C 0.784 175.556 174.700 0.121 0.000 0.976 61 T CA 1.190 63.322 62.100 0.054 0.000 1.283 61 T CB 1.225 69.976 68.868 -0.194 0.000 1.113 61 T HN -0.597 7.607 8.240 0.131 0.115 0.392 62 C N -1.620 117.833 119.300 0.254 0.000 2.495 62 C HA 0.184 4.752 4.460 0.180 0.000 0.275 62 C C 0.307 175.367 174.990 0.117 0.000 1.392 62 C CA -0.710 58.436 59.018 0.214 0.000 1.766 62 C CB 1.040 28.927 27.740 0.247 0.000 1.933 62 C HN -0.417 8.035 8.230 0.370 0.000 0.519 63 R N -1.467 119.095 120.500 0.102 0.000 3.336 63 R HA -0.406 4.169 4.340 0.041 -0.211 0.260 63 R C -1.621 174.707 176.300 0.048 0.000 1.032 63 R CA 0.708 56.841 56.100 0.055 0.000 0.693 63 R CB -3.222 27.102 30.300 0.040 0.000 1.134 63 R HN -0.160 8.079 8.270 0.129 0.108 0.433 64 K N 0.138 120.571 120.400 0.055 0.000 2.207 64 K HA 0.062 4.401 4.320 0.032 0.000 0.255 64 K C -0.154 176.465 176.600 0.032 0.000 0.941 64 K CA -1.596 54.715 56.287 0.040 0.000 0.825 64 K CB 2.214 34.738 32.500 0.040 0.000 1.119 64 K HN -0.511 7.784 8.250 0.074 0.000 0.430 65 K N 3.581 123.994 120.400 0.023 0.000 2.323 65 K HA -0.260 4.070 4.320 0.016 0.000 0.262 65 K C -0.630 175.985 176.600 0.025 0.000 1.238 65 K CA 1.323 57.622 56.287 0.019 0.000 1.249 65 K CB -1.207 31.302 32.500 0.015 0.000 0.805 65 K HN 0.335 8.598 8.250 0.021 0.000 0.489 66 I N 0.550 121.137 120.570 0.029 0.000 2.498 66 I HA 0.323 4.520 4.170 0.044 0.000 0.290 66 I C -1.437 174.713 176.117 0.054 0.000 1.032 66 I CA -1.075 60.250 61.300 0.042 0.000 1.073 66 I CB 1.925 39.951 38.000 0.043 0.000 1.251 66 I HN -0.236 7.988 8.210 0.023 0.000 0.426 67 N N 3.770 122.515 118.700 0.074 0.000 2.521 67 N HA 0.280 5.089 4.740 0.116 0.000 0.269 67 N C -1.710 173.869 175.510 0.115 0.000 1.079 67 N CA 0.326 53.424 53.050 0.080 0.000 0.980 67 N CB 3.840 42.337 38.487 0.016 0.000 1.667 67 N HN -0.093 8.524 8.380 0.072 -0.194 0.498 68 H N 0.056 119.127 119.070 0.002 0.000 2.643 68 H HA 0.412 4.972 4.556 0.007 0.000 0.259 68 H C -0.897 174.433 175.328 0.004 0.000 1.298 68 H CA -0.840 55.211 56.048 0.006 0.000 1.301 68 H CB -0.572 29.196 29.762 0.010 0.000 1.422 68 H HN 0.399 8.762 8.280 0.139 0.000 0.521 69 K N 0.000 120.353 120.400 -0.078 0.000 2.780 69 K HA 0.000 4.248 4.320 -0.120 0.000 0.191 69 K CA 0.000 56.226 56.287 -0.102 0.000 0.838 69 K CB 0.000 32.419 32.500 -0.136 0.000 1.064 69 K HN 0.000 8.243 8.250 -0.011 0.000 0.543