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 1x6e_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGIHS GEKPYGCVEC GKAFSRSSIL VQHQRVHTGE KPYKCLECGK DATA SEQUENCE AFSQNSGLIN HQRIHTSGPS 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 0.000 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 1 G C 0.000 174.900 174.900 0.000 0.000 0.000 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.000 2 S N -0.009 115.691 115.700 0.000 0.000 2.595 2 S HA 0.754 5.224 4.470 0.001 0.000 0.270 2 S C -1.590 173.011 174.600 0.001 0.000 1.145 2 S CA -0.907 57.293 58.200 0.001 0.000 0.825 2 S CB 2.232 65.432 63.200 -0.000 0.000 1.107 2 S HN 1.057 9.367 8.310 0.000 0.000 0.461 3 S N 0.025 115.727 115.700 0.002 0.000 2.579 3 S HA 0.802 5.273 4.470 0.003 0.000 0.272 3 S C -0.904 173.698 174.600 0.004 0.000 1.141 3 S CA -0.574 57.628 58.200 0.004 0.000 0.843 3 S CB 1.968 65.172 63.200 0.007 0.000 1.122 3 S HN 0.689 9.001 8.310 0.002 0.000 0.468 4 G N 0.231 109.034 108.800 0.004 0.000 3.262 4 G HA2 0.253 4.216 3.960 0.004 0.000 0.229 4 G HA3 0.253 4.213 3.960 -0.000 0.000 0.229 4 G C -1.773 173.133 174.900 0.010 0.000 1.280 4 G CA -0.272 44.831 45.100 0.004 0.000 0.951 4 G HN 0.109 8.402 8.290 0.005 0.000 0.589 5 S N -0.536 115.169 115.700 0.008 0.000 2.571 5 S HA 0.410 4.896 4.470 0.028 0.000 0.284 5 S C -1.086 173.519 174.600 0.009 0.000 1.128 5 S CA 0.275 58.485 58.200 0.017 0.000 0.970 5 S CB 1.346 64.557 63.200 0.018 0.000 1.039 5 S HN -0.165 8.146 8.310 0.003 0.000 0.485 6 S N 2.726 118.434 115.700 0.013 0.000 2.656 6 S HA 0.155 4.621 4.470 -0.005 0.000 0.273 6 S C -0.554 174.051 174.600 0.008 0.000 1.168 6 S CA -0.192 58.002 58.200 -0.009 0.000 0.817 6 S CB 1.348 64.519 63.200 -0.049 0.000 1.146 6 S HN 0.177 8.509 8.310 0.036 0.000 0.475 7 G N 0.748 109.540 108.800 -0.014 0.000 4.716 7 G HA2 0.437 4.469 3.960 0.121 0.000 0.282 7 G HA3 0.437 4.422 3.960 0.041 0.000 0.282 7 G C 0.109 174.984 174.900 -0.041 0.000 1.173 7 G CA -0.047 45.068 45.100 0.026 0.000 0.913 7 G HN 0.035 8.307 8.290 -0.030 0.000 0.566 8 I N -1.220 119.243 120.570 -0.177 0.000 2.614 8 I HA -0.302 3.807 4.170 -0.101 0.000 0.258 8 I C -0.472 175.552 176.117 -0.155 0.000 1.189 8 I CA 0.914 62.106 61.300 -0.179 0.000 1.462 8 I CB 0.576 38.444 38.000 -0.220 0.000 1.092 8 I HN -0.214 7.851 8.210 -0.242 0.000 0.442 9 H N -2.179 116.888 119.070 -0.005 0.000 2.319 9 H HA -0.270 4.285 4.556 -0.003 0.000 0.297 9 H C 0.519 175.846 175.328 -0.001 0.000 1.097 9 H CA 2.294 58.340 56.048 -0.003 0.000 1.285 9 H CB -0.073 29.688 29.762 -0.002 0.000 1.368 9 H HN 0.018 7.968 8.280 -0.485 0.039 0.495 10 S N -0.838 114.934 115.700 0.121 0.000 3.072 10 S HA -0.080 4.431 4.470 0.067 0.000 0.306 10 S C 0.510 175.130 174.600 0.034 0.000 1.207 10 S CA -0.087 58.153 58.200 0.067 0.000 1.008 10 S CB -1.411 61.823 63.200 0.056 0.000 1.390 10 S HN -0.554 7.837 8.310 0.135 0.000 0.523 11 G N 4.177 112.995 108.800 0.029 0.000 2.507 11 G HA2 -0.159 3.814 3.960 0.021 0.000 0.225 11 G HA3 -0.159 3.805 3.960 0.006 0.000 0.225 11 G C -0.489 174.418 174.900 0.012 0.000 1.078 11 G CA -0.093 45.017 45.100 0.016 0.000 0.939 11 G HN -0.358 7.955 8.290 0.039 0.000 0.538 12 E N 1.162 121.376 120.200 0.024 0.000 2.529 12 E HA -0.209 4.146 4.350 0.009 0.000 0.259 12 E C -1.043 175.577 176.600 0.034 0.000 0.966 12 E CA 0.673 57.087 56.400 0.024 0.000 0.937 12 E CB 0.768 30.489 29.700 0.036 0.000 0.923 12 E HN 0.208 8.588 8.360 0.032 0.000 0.468 13 K N 6.673 127.089 120.400 0.027 0.000 2.540 13 K HA 0.322 4.695 4.320 0.089 0.000 0.218 13 K C -1.492 175.152 176.600 0.073 0.000 1.017 13 K CA -2.234 54.086 56.287 0.054 0.000 1.029 13 K CB 0.008 32.510 32.500 0.003 0.000 1.348 13 K HN 0.265 8.520 8.250 0.007 0.000 0.508 14 P HA -0.098 4.337 4.420 0.024 0.000 0.230 14 P C -1.043 176.288 177.300 0.051 0.000 1.158 14 P CA 0.722 63.870 63.100 0.080 0.000 0.769 14 P CB 0.569 32.333 31.700 0.107 0.000 0.807 15 Y N -0.626 119.699 120.300 0.042 0.000 2.342 15 Y HA 0.027 4.613 4.550 0.059 0.000 0.334 15 Y C -1.041 174.904 175.900 0.075 0.000 1.067 15 Y CA 0.191 58.335 58.100 0.073 0.000 1.128 15 Y CB 1.904 40.433 38.460 0.114 0.000 1.200 15 Y HN -0.812 7.607 8.280 0.339 0.064 0.464 16 G N 0.757 109.656 108.800 0.165 0.000 2.659 16 G HA2 0.248 4.426 3.960 0.095 0.000 0.296 16 G HA3 0.248 4.229 3.960 0.036 0.000 0.296 16 G C -2.274 172.729 174.900 0.171 0.000 1.369 16 G CA -0.804 44.366 45.100 0.116 0.000 0.937 16 G HN -0.174 8.167 8.290 0.084 0.000 0.485 17 C N 1.836 121.255 119.300 0.197 0.000 2.362 17 C HA 0.322 5.065 4.460 0.229 -0.146 0.363 17 C C 0.357 175.410 174.990 0.105 0.000 1.220 17 C CA -1.728 57.428 59.018 0.231 0.000 2.379 17 C CB 2.584 30.588 27.740 0.440 0.000 2.351 17 C HN 0.222 8.417 8.230 0.135 0.116 0.582 18 V N 2.576 122.518 119.914 0.046 0.000 3.212 18 V HA 0.177 4.301 4.120 0.007 0.000 0.244 18 V C 0.891 176.949 176.094 -0.060 0.000 1.151 18 V CA 1.971 64.267 62.300 -0.007 0.000 1.119 18 V CB 0.901 32.711 31.823 -0.021 0.000 0.838 18 V HN 0.107 8.568 8.190 0.042 -0.245 0.470 19 E N -0.244 119.847 120.200 -0.182 0.000 2.118 19 E HA -0.248 3.943 4.350 -0.265 0.000 0.195 19 E C 0.759 177.287 176.600 -0.119 0.000 0.992 19 E CA 2.512 58.679 56.400 -0.387 0.000 0.804 19 E CB 0.030 28.898 29.700 -1.385 0.000 0.741 19 E HN -0.119 8.134 8.360 -0.178 0.000 0.458 20 C N -5.506 113.825 119.300 0.052 0.000 2.904 20 C HA 0.306 4.843 4.460 0.129 0.000 0.524 20 C C 0.557 175.615 174.990 0.113 0.000 1.313 20 C CA -0.351 58.769 59.018 0.170 0.000 2.614 20 C CB 2.440 30.383 27.740 0.338 0.000 3.335 20 C HN -0.610 7.641 8.230 0.059 0.014 0.519 21 G N 0.624 109.499 108.800 0.126 0.000 2.157 21 G HA2 -0.279 3.953 3.960 0.044 0.000 0.114 21 G HA3 -0.279 3.698 3.960 0.028 0.000 0.114 21 G C -0.941 173.953 174.900 -0.009 0.000 1.041 21 G CA -0.258 44.873 45.100 0.051 0.000 0.714 21 G HN -0.073 8.338 8.290 0.202 0.000 0.492 22 K N 1.064 121.467 120.400 0.006 0.000 2.339 22 K HA 0.062 4.186 4.320 -0.327 0.000 0.286 22 K C -1.077 175.160 176.600 -0.604 0.000 1.050 22 K CA -0.479 55.600 56.287 -0.346 0.000 0.956 22 K CB 0.924 33.104 32.500 -0.533 0.000 0.990 22 K HN -0.606 7.763 8.250 0.198 0.000 0.475 23 A N 4.352 126.761 122.820 -0.685 0.000 2.309 23 A HA 0.385 4.693 4.320 -0.268 -0.149 0.298 23 A C -1.086 175.998 177.584 -0.833 0.000 1.165 23 A CA -0.844 50.886 52.037 -0.512 0.000 0.821 23 A CB 1.422 20.273 19.000 -0.247 0.000 1.102 23 A HN 0.286 8.091 8.150 -0.575 0.000 0.500 24 F N 1.975 121.935 119.950 0.016 0.000 2.561 24 F HA 0.239 4.750 4.527 -0.027 0.000 0.313 24 F C 0.567 176.386 175.800 0.033 0.000 1.126 24 F CA -1.084 56.916 58.000 -0.001 0.000 0.918 24 F CB 3.543 42.529 39.000 -0.023 0.000 1.199 24 F HN 0.572 8.813 8.300 0.092 0.115 0.444 25 S N 2.914 118.713 115.700 0.165 0.000 2.419 25 S HA -0.302 4.235 4.470 0.111 0.000 0.233 25 S C 0.101 174.736 174.600 0.059 0.000 1.016 25 S CA 2.491 60.753 58.200 0.103 0.000 0.974 25 S CB 0.399 63.637 63.200 0.063 0.000 0.786 25 S HN 0.357 8.759 8.310 0.154 0.000 0.492 26 R N 0.188 120.702 120.500 0.023 0.000 2.664 26 R HA 0.171 4.411 4.340 -0.167 0.000 0.286 26 R C 0.416 176.547 176.300 -0.282 0.000 0.967 26 R CA -1.108 54.916 56.100 -0.126 0.000 0.933 26 R CB 2.103 32.350 30.300 -0.088 0.000 1.146 26 R HN -0.454 7.847 8.270 0.099 0.028 0.468 27 S N 2.786 118.147 115.700 -0.565 0.000 2.357 27 S HA -0.216 3.762 4.470 -0.820 0.000 0.221 27 S C 1.427 175.849 174.600 -0.296 0.000 1.031 27 S CA 3.552 61.331 58.200 -0.702 0.000 0.982 27 S CB -0.489 62.197 63.200 -0.857 0.000 0.853 27 S HN 0.530 8.533 8.310 -0.513 0.000 0.458 28 S N 1.976 117.542 115.700 -0.224 0.000 2.402 28 S HA -0.220 4.175 4.470 -0.125 0.000 0.233 28 S C 2.039 176.534 174.600 -0.175 0.000 1.030 28 S CA 2.674 60.783 58.200 -0.152 0.000 1.003 28 S CB -0.947 62.184 63.200 -0.115 0.000 0.813 28 S HN 0.224 8.393 8.310 -0.235 0.000 0.477 29 I N -0.395 120.044 120.570 -0.219 0.000 2.406 29 I HA -0.267 3.746 4.170 -0.261 0.000 0.249 29 I C 1.454 177.183 176.117 -0.646 0.000 1.122 29 I CA 2.628 63.730 61.300 -0.331 0.000 1.431 29 I CB -0.390 37.463 38.000 -0.245 0.000 1.087 29 I HN -0.245 7.817 8.210 -0.200 0.027 0.424 30 L N 0.887 121.800 121.223 -0.517 0.000 2.023 30 L HA -0.260 3.343 4.340 -1.228 0.000 0.205 30 L C 1.293 178.078 176.870 -0.142 0.000 1.073 30 L CA 3.297 57.879 54.840 -0.430 0.000 0.745 30 L CB -0.315 41.841 42.059 0.161 0.000 0.900 30 L HN -0.522 7.420 8.230 -0.300 0.108 0.435 31 V N -1.190 118.678 119.914 -0.077 0.000 2.324 31 V HA -0.603 3.533 4.120 0.026 0.000 0.250 31 V C 2.400 178.467 176.094 -0.045 0.000 1.060 31 V CA 4.672 66.957 62.300 -0.025 0.000 1.042 31 V CB -0.535 31.272 31.823 -0.027 0.000 0.650 31 V HN 0.169 8.300 8.190 -0.098 0.000 0.450 32 Q N -3.496 116.246 119.800 -0.097 0.000 2.224 32 Q HA -0.290 4.015 4.340 -0.059 0.000 0.203 32 Q C 2.305 178.269 176.000 -0.060 0.000 0.970 32 Q CA 2.466 58.219 55.803 -0.083 0.000 0.865 32 Q CB -0.273 28.403 28.738 -0.103 0.000 0.922 32 Q HN -0.480 7.699 8.270 -0.141 0.006 0.445 33 H N -2.859 116.090 119.070 -0.203 0.000 2.551 33 H HA 0.019 4.532 4.556 -0.072 0.000 0.266 33 H C 0.592 175.980 175.328 0.101 0.000 0.964 33 H CA 1.378 57.360 56.048 -0.110 0.000 1.180 33 H CB 0.330 29.919 29.762 -0.288 0.000 1.408 33 H HN -0.514 7.533 8.280 -0.131 0.154 0.563 34 Q N -3.303 116.518 119.800 0.036 0.000 2.396 34 Q HA 0.071 4.499 4.340 0.146 0.000 0.209 34 Q C 0.751 176.784 176.000 0.056 0.000 0.906 34 Q CA 1.284 57.135 55.803 0.079 0.000 0.927 34 Q CB 1.188 29.973 28.738 0.079 0.000 1.069 34 Q HN -0.582 7.516 8.270 0.033 0.192 0.523 35 R N -2.694 117.812 120.500 0.010 0.000 2.210 35 R HA 0.038 4.383 4.340 0.009 0.000 0.203 35 R C 2.146 178.438 176.300 -0.014 0.000 1.010 35 R CA 2.399 58.498 56.100 -0.001 0.000 1.008 35 R CB 0.018 30.307 30.300 -0.019 0.000 0.923 35 R HN -0.546 7.682 8.270 -0.010 0.037 0.469 36 V N -2.579 117.303 119.914 -0.054 0.000 2.759 36 V HA -0.259 3.816 4.120 -0.075 0.000 0.256 36 V C 0.820 176.843 176.094 -0.118 0.000 1.080 36 V CA 2.077 64.315 62.300 -0.103 0.000 1.101 36 V CB -0.971 30.755 31.823 -0.161 0.000 0.698 36 V HN -0.617 7.503 8.190 -0.067 0.030 0.477 37 H N -0.914 118.082 119.070 -0.123 0.000 2.422 37 H HA -0.226 4.276 4.556 -0.089 0.000 0.298 37 H C 1.545 176.837 175.328 -0.059 0.000 1.098 37 H CA 3.145 59.138 56.048 -0.092 0.000 1.315 37 H CB -0.632 29.076 29.762 -0.089 0.000 1.382 37 H HN -0.058 8.231 8.280 0.075 0.035 0.523 38 T N -1.917 112.672 114.554 0.058 0.000 2.685 38 T HA -0.310 4.054 4.350 0.023 0.000 0.268 38 T C 0.084 174.780 174.700 -0.007 0.000 1.034 38 T CA 2.500 64.610 62.100 0.016 0.000 1.149 38 T CB 0.711 69.577 68.868 -0.003 0.000 0.860 38 T HN -0.574 7.680 8.240 0.059 0.021 0.449 39 G N -0.653 108.133 108.800 -0.023 0.000 2.339 39 G HA2 -0.099 3.841 3.960 -0.034 0.000 0.381 39 G HA3 -0.099 3.846 3.960 -0.025 0.000 0.381 39 G C -1.781 173.101 174.900 -0.031 0.000 1.400 39 G CA -0.529 44.554 45.100 -0.029 0.000 1.002 39 G HN -0.847 7.415 8.290 -0.030 0.010 0.633 40 E N 0.933 121.123 120.200 -0.018 0.000 2.364 40 E HA 0.058 4.392 4.350 -0.027 0.000 0.270 40 E C -0.885 175.728 176.600 0.023 0.000 1.398 40 E CA -0.810 55.586 56.400 -0.007 0.000 1.721 40 E CB -1.344 28.361 29.700 0.008 0.000 1.525 40 E HN 0.382 8.735 8.360 -0.013 0.000 0.446 41 K N -0.025 120.378 120.400 0.006 0.000 2.655 41 K HA 0.496 4.995 4.320 0.133 -0.099 0.213 41 K C -1.316 175.280 176.600 -0.007 0.000 1.126 41 K CA -1.909 54.404 56.287 0.045 0.000 1.076 41 K CB -0.939 31.564 32.500 0.005 0.000 1.644 41 K HN -0.717 7.440 8.250 -0.017 0.083 0.523 42 P HA -0.019 4.296 4.420 -0.175 0.000 0.226 42 P C -0.821 176.291 177.300 -0.314 0.000 1.153 42 P CA 0.829 63.755 63.100 -0.291 0.000 0.777 42 P CB 0.501 31.905 31.700 -0.493 0.000 0.794 43 Y N -0.413 119.940 120.300 0.088 0.000 2.404 43 Y HA 0.024 4.627 4.550 0.089 0.000 0.344 43 Y C -1.355 174.670 175.900 0.208 0.000 0.970 43 Y CA -1.219 56.956 58.100 0.126 0.000 1.180 43 Y CB -0.236 38.300 38.460 0.126 0.000 1.138 43 Y HN -0.776 7.487 8.280 0.056 0.050 0.510 44 K N 4.042 124.602 120.400 0.266 0.000 2.203 44 K HA 0.537 5.159 4.320 0.294 -0.125 0.251 44 K C -0.906 175.856 176.600 0.269 0.000 0.944 44 K CA -2.116 54.318 56.287 0.245 0.000 0.829 44 K CB 2.731 35.303 32.500 0.120 0.000 1.125 44 K HN 0.075 8.442 8.250 0.195 0.000 0.430 45 C N 3.469 122.965 119.300 0.327 0.000 2.580 45 C HA 0.187 4.817 4.460 0.284 0.000 0.371 45 C C -0.079 175.024 174.990 0.189 0.000 1.308 45 C CA -0.667 58.538 59.018 0.312 0.000 2.428 45 C CB 0.780 28.801 27.740 0.468 0.000 2.529 45 C HN 0.451 8.837 8.230 0.339 0.047 0.657 46 L N 0.860 122.176 121.223 0.156 0.000 2.766 46 L HA 0.173 4.563 4.340 0.083 0.000 0.241 46 L C 0.936 177.843 176.870 0.061 0.000 1.080 46 L CA 1.613 56.509 54.840 0.094 0.000 0.909 46 L CB 0.456 42.562 42.059 0.077 0.000 1.277 46 L HN 0.179 8.519 8.230 0.183 0.000 0.510 47 E N 0.783 121.021 120.200 0.063 0.000 2.028 47 E HA -0.125 4.208 4.350 -0.028 0.000 0.190 47 E C 0.917 177.449 176.600 -0.113 0.000 0.984 47 E CA 2.213 58.585 56.400 -0.046 0.000 0.800 47 E CB 0.442 30.079 29.700 -0.105 0.000 0.758 47 E HN 0.087 8.524 8.360 0.129 0.000 0.448 48 C N -5.050 114.196 119.300 -0.090 0.000 2.378 48 C HA 0.484 4.899 4.460 -0.075 0.000 0.389 48 C C -0.129 174.893 174.990 0.054 0.000 1.394 48 C CA -0.172 58.818 59.018 -0.047 0.000 2.275 48 C CB 2.586 30.286 27.740 -0.067 0.000 2.567 48 C HN -0.508 7.719 8.230 -0.005 0.000 0.556 49 G N 0.817 109.700 108.800 0.139 0.000 3.306 49 G HA2 -0.225 3.968 3.960 0.126 0.000 0.672 49 G HA3 -0.225 3.775 3.960 0.068 0.000 0.672 49 G C -2.528 172.435 174.900 0.106 0.000 1.212 49 G CA -0.187 44.983 45.100 0.116 0.000 1.150 49 G HN -0.394 8.028 8.290 0.220 0.000 0.509 50 K N 2.621 123.088 120.400 0.111 0.000 2.600 50 K HA 0.049 4.279 4.320 -0.151 0.000 0.262 50 K C -2.028 174.474 176.600 -0.163 0.000 0.935 50 K CA -0.570 55.653 56.287 -0.108 0.000 0.866 50 K CB 2.284 34.619 32.500 -0.275 0.000 1.354 50 K HN -0.264 8.191 8.250 0.185 -0.094 0.419 51 A N 3.715 126.326 122.820 -0.349 0.000 2.304 51 A HA 0.768 5.353 4.320 0.083 -0.215 0.301 51 A C -1.094 176.165 177.584 -0.542 0.000 1.132 51 A CA -0.653 51.262 52.037 -0.203 0.000 0.819 51 A CB 1.410 20.347 19.000 -0.105 0.000 1.094 51 A HN 0.177 8.118 8.150 -0.348 0.000 0.492 52 F N 0.462 120.453 119.950 0.069 0.000 2.578 52 F HA 0.263 4.801 4.527 0.019 0.000 0.311 52 F C 0.602 176.498 175.800 0.161 0.000 1.094 52 F CA -1.167 56.874 58.000 0.068 0.000 0.923 52 F CB 3.694 42.713 39.000 0.030 0.000 1.230 52 F HN 0.640 9.073 8.300 0.392 0.102 0.450 53 S N 1.700 117.551 115.700 0.252 0.000 2.374 53 S HA -0.247 4.599 4.470 0.185 -0.266 0.227 53 S C 0.273 175.063 174.600 0.317 0.000 1.037 53 S CA 2.725 61.054 58.200 0.215 0.000 1.024 53 S CB 0.238 63.511 63.200 0.120 0.000 0.861 53 S HN 0.337 8.760 8.310 0.189 0.000 0.456 54 Q N -1.689 118.220 119.800 0.180 0.000 2.399 54 Q HA 0.288 4.632 4.340 0.006 0.000 0.276 54 Q C -0.486 175.186 176.000 -0.546 0.000 1.098 54 Q CA -1.422 54.320 55.803 -0.102 0.000 0.827 54 Q CB 2.725 31.417 28.738 -0.077 0.000 1.386 54 Q HN -0.476 7.897 8.270 0.171 0.000 0.443 55 N N 2.500 120.481 118.700 -1.198 0.000 2.171 55 N HA -0.306 3.860 4.740 -0.956 0.000 0.184 55 N C 1.420 176.660 175.510 -0.450 0.000 1.021 55 N CA 3.553 56.008 53.050 -0.991 0.000 0.854 55 N CB 0.029 37.976 38.487 -0.901 0.000 0.994 55 N HN 0.550 8.212 8.380 -1.197 0.000 0.426 56 S N 0.728 116.232 115.700 -0.326 0.000 2.441 56 S HA -0.288 4.071 4.470 -0.184 0.000 0.242 56 S C 1.893 176.376 174.600 -0.196 0.000 1.018 56 S CA 2.536 60.614 58.200 -0.203 0.000 0.988 56 S CB -0.351 62.767 63.200 -0.138 0.000 0.778 56 S HN 0.455 8.559 8.310 -0.342 0.000 0.498 57 G N -0.269 108.399 108.800 -0.220 0.000 2.459 57 G HA2 -0.032 3.845 3.960 -0.138 0.000 0.213 57 G HA3 -0.032 3.876 3.960 -0.087 0.000 0.213 57 G C 0.602 175.192 174.900 -0.516 0.000 1.155 57 G CA 1.027 46.004 45.100 -0.205 0.000 0.811 57 G HN -0.753 7.232 8.290 -0.241 0.161 0.534 58 L N 1.415 122.189 121.223 -0.747 0.000 2.083 58 L HA -0.266 2.475 4.340 -2.665 0.000 0.209 58 L C 1.522 178.064 176.870 -0.547 0.000 1.083 58 L CA 2.281 56.406 54.840 -1.192 0.000 0.752 58 L CB 0.022 41.722 42.059 -0.599 0.000 0.899 58 L HN -0.946 6.901 8.230 -0.494 0.087 0.433 59 I N -2.108 118.262 120.570 -0.333 0.000 2.127 59 I HA -0.678 3.397 4.170 -0.158 0.000 0.241 59 I C 1.652 177.654 176.117 -0.192 0.000 1.075 59 I CA 4.394 65.573 61.300 -0.202 0.000 1.334 59 I CB -0.693 37.213 38.000 -0.158 0.000 1.040 59 I HN 0.288 8.296 8.210 -0.337 0.000 0.405 60 N N -1.309 117.277 118.700 -0.190 0.000 2.272 60 N HA -0.362 4.298 4.740 -0.133 0.000 0.185 60 N C 1.560 176.975 175.510 -0.157 0.000 1.014 60 N CA 2.803 55.766 53.050 -0.146 0.000 0.870 60 N CB -0.227 38.197 38.487 -0.106 0.000 0.975 60 N HN -0.314 7.942 8.380 -0.207 0.000 0.433 61 H N -3.959 114.930 119.070 -0.302 0.000 2.548 61 H HA 0.128 4.563 4.556 -0.201 0.000 0.265 61 H C 0.766 175.874 175.328 -0.367 0.000 0.969 61 H CA 1.286 57.178 56.048 -0.260 0.000 1.155 61 H CB 0.359 30.007 29.762 -0.191 0.000 1.394 61 H HN -0.793 7.198 8.280 -0.222 0.155 0.570 62 Q N -2.426 117.177 119.800 -0.329 0.000 2.394 62 Q HA 0.177 4.378 4.340 -0.232 0.000 0.218 62 Q C 1.057 176.877 176.000 -0.301 0.000 0.907 62 Q CA 1.607 57.260 55.803 -0.251 0.000 0.919 62 Q CB 1.980 30.700 28.738 -0.031 0.000 1.051 62 Q HN -0.046 7.867 8.270 -0.235 0.216 0.538 63 R N -0.703 119.645 120.500 -0.253 0.000 2.115 63 R HA -0.204 4.066 4.340 -0.116 0.000 0.230 63 R C 2.006 178.178 176.300 -0.214 0.000 1.111 63 R CA 3.431 59.425 56.100 -0.176 0.000 0.976 63 R CB -0.498 29.724 30.300 -0.131 0.000 0.870 63 R HN 0.120 8.248 8.270 -0.236 0.000 0.445 64 I N -3.748 116.611 120.570 -0.352 0.000 2.335 64 I HA -0.382 3.767 4.170 -0.175 -0.084 0.251 64 I C 0.085 176.072 176.117 -0.216 0.000 1.129 64 I CA 3.110 64.230 61.300 -0.300 0.000 1.402 64 I CB -0.214 37.570 38.000 -0.360 0.000 1.069 64 I HN -0.710 7.222 8.210 -0.431 0.019 0.424 65 H N -1.369 117.637 119.070 -0.106 0.000 2.268 65 H HA -0.077 4.436 4.556 -0.071 0.000 0.304 65 H C 1.895 177.193 175.328 -0.049 0.000 1.064 65 H CA 1.787 57.788 56.048 -0.078 0.000 1.316 65 H CB -0.309 29.403 29.762 -0.082 0.000 1.386 65 H HN -0.745 6.949 8.280 -0.776 0.120 0.496 66 T N -1.371 113.226 114.554 0.071 0.000 2.929 66 T HA -0.252 4.122 4.350 0.039 0.000 0.271 66 T C 0.472 175.172 174.700 0.001 0.000 1.085 66 T CA 2.377 64.494 62.100 0.029 0.000 1.125 66 T CB 0.412 69.287 68.868 0.012 0.000 0.874 66 T HN -0.596 7.680 8.240 0.061 0.000 0.494 67 S N 2.486 118.173 115.700 -0.022 0.000 2.566 67 S HA 0.236 4.696 4.470 -0.017 0.000 0.324 67 S C -1.765 172.819 174.600 -0.027 0.000 1.081 67 S CA -0.107 58.077 58.200 -0.027 0.000 1.105 67 S CB 1.412 64.587 63.200 -0.042 0.000 0.981 67 S HN -0.044 8.110 8.310 -0.041 0.131 0.464 68 G N 3.577 112.370 108.800 -0.012 0.000 2.529 68 G HA2 0.177 4.128 3.960 -0.015 0.000 0.238 68 G HA3 0.177 4.136 3.960 -0.002 0.000 0.238 68 G C -2.215 172.683 174.900 -0.003 0.000 1.207 68 G CA 0.409 45.504 45.100 -0.008 0.000 0.928 68 G HN -0.102 8.183 8.290 -0.008 0.000 0.495 69 P HA 0.111 4.531 4.420 -0.000 0.000 0.217 69 P C -0.990 176.312 177.300 0.003 0.000 1.151 69 P CA 1.057 64.158 63.100 0.002 0.000 0.828 69 P CB 0.369 32.071 31.700 0.004 0.000 0.788 70 S N -2.465 113.238 115.700 0.005 0.000 2.596 70 S HA 0.039 4.511 4.470 0.003 0.000 0.270 70 S C -1.350 173.255 174.600 0.008 0.000 1.155 70 S CA -1.251 56.952 58.200 0.005 0.000 0.827 70 S CB 1.841 65.043 63.200 0.005 0.000 1.130 70 S HN -0.588 7.726 8.310 0.008 0.000 0.467 71 S N 1.182 116.886 115.700 0.006 0.000 2.593 71 S HA -0.250 4.226 4.470 0.010 0.000 0.300 71 S C 1.592 176.198 174.600 0.011 0.000 1.267 71 S CA 1.417 59.622 58.200 0.008 0.000 1.065 71 S CB 0.209 63.413 63.200 0.005 0.000 0.807 71 S HN 0.020 8.332 8.310 0.004 0.000 0.499 72 G N 0.000 108.811 108.800 0.018 0.000 5.446 72 G HA2 0.000 nan 3.960 nan 0.000 0.244 72 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 72 G CA 0.000 45.110 45.100 0.017 0.000 0.502 72 G HN 0.000 8.303 8.290 0.022 0.000 0.925