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 2djr_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSEA WEYFHLAPAR AGHHPNQYAT CRLCGRQVSR GPGVNVGTTA DATA SEQUENCE LWKHLKSMHR EELEKSGHGQ SGPSSG 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 0.001 0.000 0.000 1 G C 0.000 174.912 174.900 0.019 0.000 0.000 1 G CA 0.000 45.100 45.100 0.000 0.000 0.000 2 S N 0.635 116.351 115.700 0.026 0.000 3.072 2 S HA 0.199 4.699 4.470 0.049 0.000 0.306 2 S C 0.316 174.934 174.600 0.030 0.000 1.207 2 S CA -0.235 57.987 58.200 0.038 0.000 1.008 2 S CB 0.237 63.462 63.200 0.041 0.000 1.390 2 S HN 0.142 8.464 8.310 0.021 0.000 0.523 3 S N 4.701 120.419 115.700 0.030 0.000 2.412 3 S HA 0.028 4.510 4.470 0.019 0.000 0.223 3 S C 0.493 175.108 174.600 0.024 0.000 1.048 3 S CA 0.473 58.687 58.200 0.023 0.000 0.954 3 S CB 0.526 63.738 63.200 0.020 0.000 0.840 3 S HN 0.308 8.639 8.310 0.035 0.000 0.503 4 G N 1.335 110.153 108.800 0.031 0.000 3.410 4 G HA2 0.147 4.120 3.960 0.022 0.000 0.189 4 G HA3 0.147 4.124 3.960 0.028 0.000 0.189 4 G C -1.140 173.779 174.900 0.032 0.000 1.404 4 G CA -0.461 44.656 45.100 0.028 0.000 0.898 4 G HN -0.088 8.225 8.290 0.038 0.000 0.650 5 S N -0.041 115.678 115.700 0.033 0.000 2.553 5 S HA -0.163 4.320 4.470 0.021 0.000 0.271 5 S C -0.303 174.327 174.600 0.050 0.000 1.362 5 S CA 0.785 59.004 58.200 0.032 0.000 1.010 5 S CB 0.182 63.399 63.200 0.028 0.000 0.865 5 S HN 0.025 8.354 8.310 0.032 0.000 0.543 6 S N 1.261 116.989 115.700 0.046 0.000 2.521 6 S HA 0.120 4.643 4.470 0.088 0.000 0.295 6 S C -0.022 174.626 174.600 0.081 0.000 1.098 6 S CA -0.108 58.133 58.200 0.069 0.000 0.999 6 S CB 1.288 64.520 63.200 0.053 0.000 1.034 6 S HN -0.017 8.309 8.310 0.027 0.000 0.483 7 G N 4.490 113.380 108.800 0.150 0.000 2.500 7 G HA2 -0.026 4.066 3.960 0.219 0.000 0.227 7 G HA3 -0.026 4.020 3.960 0.142 0.000 0.227 7 G C -0.464 174.692 174.900 0.426 0.000 1.157 7 G CA -0.064 45.173 45.100 0.229 0.000 0.945 7 G HN 0.270 8.657 8.290 0.163 0.000 0.518 8 S N 0.172 116.077 115.700 0.341 0.000 2.763 8 S HA 0.023 4.744 4.470 0.418 0.000 0.237 8 S C 0.770 175.580 174.600 0.351 0.000 0.966 8 S CA 0.887 59.333 58.200 0.409 0.000 1.017 8 S CB -0.031 63.420 63.200 0.419 0.000 0.780 8 S HN 0.166 8.632 8.310 0.260 0.000 0.476 9 E N 3.032 123.425 120.200 0.322 0.000 2.152 9 E HA -0.192 4.255 4.350 0.161 0.000 0.192 9 E C 0.851 177.428 176.600 -0.038 0.000 0.983 9 E CA 2.865 59.376 56.400 0.184 0.000 0.818 9 E CB -0.223 29.628 29.700 0.252 0.000 0.758 9 E HN 0.142 8.655 8.360 0.469 0.129 0.467 10 A N -0.014 122.548 122.820 -0.430 0.000 1.986 10 A HA -0.267 3.679 4.320 -0.624 0.000 0.220 10 A C 1.722 179.257 177.584 -0.081 0.000 1.171 10 A CA 2.921 54.513 52.037 -0.741 0.000 0.640 10 A CB -0.982 16.994 19.000 -1.705 0.000 0.811 10 A HN -0.013 7.938 8.150 -0.297 0.021 0.451 11 W N -2.193 119.069 121.300 -0.063 0.000 2.341 11 W HA -0.369 4.349 4.660 0.097 0.000 0.283 11 W C 2.181 178.739 176.519 0.066 0.000 1.215 11 W CA 2.891 60.265 57.345 0.048 0.000 1.211 11 W CB -0.174 29.288 29.460 0.003 0.000 1.131 11 W HN -0.620 7.551 8.180 0.028 0.026 0.552 12 E N -2.779 117.487 120.200 0.110 0.000 2.331 12 E HA -0.294 4.024 4.350 -0.054 0.000 0.199 12 E C 0.365 176.744 176.600 -0.369 0.000 1.008 12 E CA 2.277 58.563 56.400 -0.189 0.000 0.843 12 E CB -0.421 29.023 29.700 -0.426 0.000 0.761 12 E HN -0.139 8.111 8.360 0.080 0.158 0.507 13 Y N -5.798 114.527 120.300 0.042 0.000 2.607 13 Y HA 0.017 4.428 4.550 -0.232 0.000 0.266 13 Y C -0.960 174.598 175.900 -0.570 0.000 1.178 13 Y CA -0.863 57.091 58.100 -0.244 0.000 1.226 13 Y CB 0.135 38.370 38.460 -0.374 0.000 1.144 13 Y HN -0.204 8.034 8.280 0.254 0.195 0.528 14 F N -1.741 118.277 119.950 0.113 0.000 2.654 14 F HA 0.508 5.351 4.527 0.069 -0.275 0.308 14 F C -1.109 174.850 175.800 0.265 0.000 1.108 14 F CA -1.018 57.059 58.000 0.128 0.000 0.957 14 F CB 4.823 43.841 39.000 0.029 0.000 1.309 14 F HN -0.101 8.225 8.300 0.349 0.183 0.446 15 H N -0.362 118.916 119.070 0.346 0.000 2.759 15 H HA 0.424 5.118 4.556 0.230 0.000 0.354 15 H C -1.612 173.849 175.328 0.223 0.000 1.074 15 H CA -1.640 54.546 56.048 0.230 0.000 1.226 15 H CB 2.515 32.343 29.762 0.109 0.000 1.648 15 H HN 1.022 9.248 8.280 0.119 0.125 0.529 16 L N 6.844 128.272 121.223 0.341 0.000 2.380 16 L HA 0.167 4.769 4.340 0.187 -0.149 0.273 16 L C 0.393 177.451 176.870 0.314 0.000 1.138 16 L CA 0.163 55.141 54.840 0.230 0.000 0.832 16 L CB 0.640 42.751 42.059 0.086 0.000 1.124 16 L HN 0.592 8.989 8.230 0.278 0.000 0.454 17 A N 5.716 128.660 122.820 0.208 0.000 2.279 17 A HA 0.532 5.023 4.320 0.285 0.000 0.303 17 A C -2.448 175.196 177.584 0.099 0.000 1.108 17 A CA -2.593 49.564 52.037 0.201 0.000 0.830 17 A CB -0.280 18.815 19.000 0.157 0.000 1.106 17 A HN 0.405 8.638 8.150 0.139 0.000 0.493 18 P HA 0.059 4.500 4.420 0.035 0.000 0.272 18 P C -1.072 176.244 177.300 0.027 0.000 1.223 18 P CA -0.513 62.611 63.100 0.039 0.000 0.784 18 P CB 1.224 32.942 31.700 0.030 0.000 0.923 19 A N 0.459 123.292 122.820 0.022 0.000 1.858 19 A HA -0.303 4.020 4.320 0.004 0.000 0.216 19 A C -0.332 177.268 177.584 0.026 0.000 1.190 19 A CA 1.529 53.578 52.037 0.021 0.000 0.617 19 A CB -0.002 19.023 19.000 0.040 0.000 0.827 19 A HN 0.080 8.245 8.150 0.025 0.000 0.443 20 R N -5.187 115.329 120.500 0.026 0.000 3.424 20 R HA -0.352 4.000 4.340 0.021 0.000 0.247 20 R C -1.621 174.694 176.300 0.025 0.000 1.000 20 R CA 0.297 56.410 56.100 0.022 0.000 0.672 20 R CB -3.022 27.287 30.300 0.015 0.000 1.042 20 R HN -0.003 8.283 8.270 0.026 0.000 0.470 21 A N -3.471 119.371 122.820 0.038 0.000 2.483 21 A HA 0.108 4.451 4.320 0.037 0.000 0.294 21 A C -0.407 177.217 177.584 0.067 0.000 1.077 21 A CA -0.734 51.332 52.037 0.048 0.000 0.633 21 A CB 0.974 20.004 19.000 0.050 0.000 1.318 21 A HN -0.440 7.711 8.150 0.043 0.024 0.455 22 G N -2.099 106.743 108.800 0.070 0.000 2.440 22 G HA2 -0.199 3.790 3.960 0.048 0.000 0.218 22 G HA3 -0.199 3.792 3.960 0.052 0.000 0.218 22 G C -0.469 174.488 174.900 0.094 0.000 1.154 22 G CA 0.632 45.771 45.100 0.064 0.000 0.767 22 G HN 0.118 8.445 8.290 0.063 0.000 0.552 23 H N 1.928 121.027 119.070 0.048 0.000 2.886 23 H HA -0.039 4.581 4.556 0.107 0.000 0.329 23 H C 0.007 175.369 175.328 0.057 0.000 1.044 23 H CA -0.379 55.711 56.048 0.071 0.000 1.456 23 H CB 1.036 30.829 29.762 0.052 0.000 1.464 23 H HN -0.338 8.068 8.280 0.209 0.000 0.573 24 H N 5.040 124.263 119.070 0.255 0.000 2.998 24 H HA -0.093 4.529 4.556 0.109 0.000 0.353 24 H C -1.397 174.049 175.328 0.196 0.000 1.099 24 H CA -1.338 54.819 56.048 0.182 0.000 1.393 24 H CB -0.096 29.742 29.762 0.126 0.000 1.343 24 H HN 0.042 8.543 8.280 0.369 0.000 0.609 25 P HA -0.273 4.213 4.420 -0.108 -0.131 0.275 25 P C -0.642 176.507 177.300 -0.252 0.000 1.270 25 P CA -0.279 62.748 63.100 -0.122 0.000 0.791 25 P CB 0.966 32.675 31.700 0.015 0.000 1.089 26 N N -1.281 117.358 118.700 -0.101 0.000 2.780 26 N HA -0.409 4.338 4.740 0.012 0.000 0.248 26 N C -0.164 175.292 175.510 -0.091 0.000 1.102 26 N CA 1.306 54.333 53.050 -0.038 0.000 0.697 26 N CB -1.369 37.144 38.487 0.043 0.000 1.028 26 N HN 0.032 8.385 8.380 -0.045 0.000 0.554 27 Q N -4.842 114.874 119.800 -0.140 0.000 2.259 27 Q HA -0.097 4.130 4.340 -0.187 0.000 0.201 27 Q C -1.502 174.422 176.000 -0.127 0.000 0.938 27 Q CA 1.696 57.404 55.803 -0.157 0.000 0.872 27 Q CB 1.114 29.727 28.738 -0.208 0.000 0.971 27 Q HN 0.326 8.535 8.270 -0.102 0.000 0.494 28 Y N -2.091 118.166 120.300 -0.072 0.000 2.605 28 Y HA 0.169 4.694 4.550 -0.041 0.000 0.343 28 Y C -2.433 173.473 175.900 0.010 0.000 1.036 28 Y CA -1.622 56.453 58.100 -0.042 0.000 1.065 28 Y CB 3.552 41.973 38.460 -0.065 0.000 1.288 28 Y HN -0.639 7.739 8.280 0.163 0.000 0.481 29 A N -0.153 122.765 122.820 0.162 0.000 2.343 29 A HA 0.371 4.793 4.320 0.171 0.000 0.308 29 A C -1.194 176.454 177.584 0.107 0.000 1.092 29 A CA -1.262 50.869 52.037 0.156 0.000 0.751 29 A CB 2.537 21.616 19.000 0.133 0.000 1.203 29 A HN 0.385 8.625 8.150 0.150 0.000 0.452 30 T N 5.775 120.258 114.554 -0.118 0.000 2.728 30 T HA 0.189 4.492 4.350 -0.078 0.000 0.296 30 T C -0.569 174.067 174.700 -0.107 0.000 0.940 30 T CA -0.190 61.770 62.100 -0.233 0.000 1.013 30 T CB 0.015 68.463 68.868 -0.700 0.000 0.912 30 T HN 0.573 8.539 8.240 -0.274 0.110 0.484 31 C N 9.654 128.903 119.300 -0.085 0.000 2.638 31 C HA -0.106 3.819 4.460 -1.190 -0.179 0.410 31 C C 0.741 175.553 174.990 -0.296 0.000 1.404 31 C CA 0.119 58.829 59.018 -0.514 0.000 1.651 31 C CB -0.533 26.969 27.740 -0.398 0.000 2.495 31 C HN 0.513 8.632 8.230 -0.006 0.108 0.606 32 R N 7.766 128.077 120.500 -0.314 0.000 2.313 32 R HA -0.087 4.238 4.340 -0.025 0.000 0.199 32 R C 0.230 176.449 176.300 -0.135 0.000 0.958 32 R CA 1.456 57.486 56.100 -0.116 0.000 1.047 32 R CB -0.048 30.220 30.300 -0.055 0.000 0.955 32 R HN 0.708 8.532 8.270 -0.490 0.152 0.481 33 L N -1.799 119.277 121.223 -0.246 0.000 2.189 33 L HA -0.057 4.186 4.340 -0.161 0.000 0.199 33 L C 0.750 177.593 176.870 -0.044 0.000 1.074 33 L CA 2.207 56.900 54.840 -0.245 0.000 0.783 33 L CB 0.635 42.225 42.059 -0.782 0.000 0.955 33 L HN -0.175 7.739 8.230 -0.385 0.085 0.460 34 C N -5.809 113.523 119.300 0.053 0.000 2.628 34 C HA 0.383 4.908 4.460 0.108 0.000 0.393 34 C C 0.746 175.772 174.990 0.061 0.000 1.328 34 C CA -0.553 58.540 59.018 0.125 0.000 2.079 34 C CB 2.524 30.399 27.740 0.224 0.000 2.663 34 C HN 0.133 8.368 8.230 0.008 0.000 0.557 35 G N 1.757 110.575 108.800 0.031 0.000 2.151 35 G HA2 -0.281 3.834 3.960 -0.001 0.000 0.156 35 G HA3 -0.281 3.695 3.960 0.026 0.000 0.156 35 G C -1.172 173.738 174.900 0.018 0.000 1.017 35 G CA -0.387 44.722 45.100 0.016 0.000 0.686 35 G HN -0.325 7.972 8.290 0.011 0.000 0.503 36 R N -0.421 120.094 120.500 0.025 0.000 2.474 36 R HA 0.210 4.555 4.340 0.009 0.000 0.295 36 R C -0.664 175.630 176.300 -0.010 0.000 0.980 36 R CA -1.285 54.821 56.100 0.009 0.000 0.934 36 R CB 1.772 32.086 30.300 0.023 0.000 1.101 36 R HN -0.622 7.672 8.270 0.040 0.000 0.469 37 Q N 2.851 122.654 119.800 0.004 0.000 2.314 37 Q HA 0.386 4.999 4.340 0.071 -0.231 0.258 37 Q C -0.363 175.675 176.000 0.065 0.000 0.954 37 Q CA 0.463 56.305 55.803 0.065 0.000 0.890 37 Q CB 0.888 29.669 28.738 0.073 0.000 1.210 37 Q HN 0.314 8.583 8.270 -0.002 0.000 0.410 38 V N 6.060 126.010 119.914 0.060 0.000 2.385 38 V HA 0.141 4.213 4.120 -0.079 0.000 0.277 38 V C -1.328 174.665 176.094 -0.167 0.000 1.012 38 V CA -0.551 61.696 62.300 -0.088 0.000 0.832 38 V CB 0.996 32.685 31.823 -0.224 0.000 1.028 38 V HN 0.864 9.003 8.190 0.105 0.114 0.436 39 S N 6.721 122.268 115.700 -0.255 0.000 2.589 39 S HA -0.024 4.068 4.470 -0.631 0.000 0.265 39 S C -0.109 174.296 174.600 -0.325 0.000 1.342 39 S CA 0.617 58.487 58.200 -0.549 0.000 1.005 39 S CB 1.620 64.270 63.200 -0.917 0.000 0.909 39 S HN 0.110 8.338 8.310 -0.137 0.000 0.555 40 R N 2.463 122.796 120.500 -0.278 0.000 2.580 40 R HA 0.183 4.421 4.340 -0.169 0.000 0.169 40 R C -0.251 175.979 176.300 -0.116 0.000 1.399 40 R CA -0.590 55.413 56.100 -0.162 0.000 1.206 40 R CB 0.919 31.169 30.300 -0.084 0.000 1.215 40 R HN 0.469 8.540 8.270 -0.332 0.000 0.486 41 G N -0.281 108.467 108.800 -0.087 0.000 2.698 41 G HA2 -0.149 3.796 3.960 -0.026 0.000 0.225 41 G HA3 -0.149 3.778 3.960 -0.054 0.000 0.225 41 G C -2.711 172.188 174.900 -0.003 0.000 1.345 41 G CA -0.912 44.163 45.100 -0.042 0.000 0.871 41 G HN -0.103 8.136 8.290 -0.085 0.000 0.540 42 P HA -0.084 4.349 4.420 0.022 0.000 0.272 42 P C -0.340 176.964 177.300 0.007 0.000 1.223 42 P CA -0.131 62.978 63.100 0.014 0.000 0.784 42 P CB 0.453 32.162 31.700 0.015 0.000 0.923 43 G N 3.064 111.871 108.800 0.012 0.000 2.325 43 G HA2 -0.189 3.779 3.960 0.013 0.000 0.274 43 G HA3 -0.189 3.774 3.960 0.006 0.000 0.274 43 G C -0.667 174.236 174.900 0.005 0.000 0.921 43 G CA 0.622 45.728 45.100 0.009 0.000 1.340 43 G HN 0.280 8.579 8.290 0.016 0.000 0.447 44 V N -0.503 119.418 119.914 0.012 0.000 3.137 44 V HA -0.045 4.070 4.120 -0.008 0.000 0.236 44 V C 0.203 176.309 176.094 0.019 0.000 1.260 44 V CA 0.392 62.694 62.300 0.003 0.000 1.244 44 V CB 0.979 32.798 31.823 -0.007 0.000 1.016 44 V HN -0.266 7.937 8.190 0.023 0.000 0.477 45 N N 2.216 120.942 118.700 0.043 0.000 2.892 45 N HA -0.053 4.731 4.740 0.072 0.000 0.300 45 N C -0.050 175.485 175.510 0.042 0.000 1.211 45 N CA 0.947 54.034 53.050 0.062 0.000 1.158 45 N CB -1.338 37.200 38.487 0.085 0.000 1.455 45 N HN -0.070 8.338 8.380 0.047 0.000 0.524 46 V N -3.593 116.337 119.914 0.028 0.000 2.887 46 V HA 0.404 4.533 4.120 0.016 0.000 0.370 46 V C 0.397 176.494 176.094 0.004 0.000 1.322 46 V CA -1.550 60.758 62.300 0.014 0.000 1.267 46 V CB -0.916 30.910 31.823 0.004 0.000 1.344 46 V HN 0.023 8.186 8.190 0.027 0.043 0.573 47 G N 2.760 111.568 108.800 0.014 0.000 4.391 47 G HA2 -0.256 3.701 3.960 -0.006 0.000 0.210 47 G HA3 -0.256 3.684 3.960 -0.034 0.000 0.210 47 G C -0.340 174.542 174.900 -0.030 0.000 1.547 47 G CA 0.408 45.500 45.100 -0.013 0.000 1.103 47 G HN -0.372 7.871 8.290 0.035 0.068 0.637 48 T N 7.898 122.429 114.554 -0.039 0.000 3.414 48 T HA 0.082 4.324 4.350 -0.179 0.000 0.304 48 T C -0.900 173.870 174.700 0.117 0.000 1.241 48 T CA -0.174 61.903 62.100 -0.039 0.000 1.076 48 T CB -0.783 68.049 68.868 -0.060 0.000 1.134 48 T HN -0.156 8.021 8.240 -0.033 0.043 0.759 49 T N 6.046 120.767 114.554 0.277 0.000 2.777 49 T HA -0.396 3.980 4.350 0.044 0.000 0.273 49 T C 1.020 175.719 174.700 -0.002 0.000 1.016 49 T CA 1.648 63.828 62.100 0.134 0.000 1.156 49 T CB 0.015 68.914 68.868 0.051 0.000 1.019 49 T HN -0.490 7.953 8.240 0.339 0.000 0.503 50 A N 7.736 130.484 122.820 -0.121 0.000 2.038 50 A HA -0.446 3.827 4.320 -0.077 0.000 0.224 50 A C 1.625 179.059 177.584 -0.249 0.000 1.190 50 A CA 3.142 55.082 52.037 -0.161 0.000 0.668 50 A CB -0.220 18.658 19.000 -0.203 0.000 0.820 50 A HN 0.683 8.769 8.150 -0.107 0.000 0.474 51 L N -3.199 117.712 121.223 -0.520 0.000 1.970 51 L HA -0.440 3.374 4.340 -0.877 0.000 0.212 51 L C 2.161 178.865 176.870 -0.277 0.000 1.071 51 L CA 2.653 57.021 54.840 -0.787 0.000 0.751 51 L CB -0.711 40.489 42.059 -1.431 0.000 0.889 51 L HN -0.211 7.630 8.230 -0.595 0.031 0.432 52 W N -2.245 118.941 121.300 -0.191 0.000 2.277 52 W HA -0.601 4.030 4.660 -0.047 0.000 0.327 52 W C 2.039 178.537 176.519 -0.035 0.000 1.284 52 W CA 3.650 60.947 57.345 -0.079 0.000 1.277 52 W CB -0.826 28.583 29.460 -0.085 0.000 1.141 52 W HN -0.192 7.828 8.180 -0.266 0.000 0.482 53 K N -2.711 117.804 120.400 0.192 0.000 2.089 53 K HA -0.530 3.854 4.320 0.107 0.000 0.210 53 K C 2.490 179.163 176.600 0.121 0.000 1.048 53 K CA 3.323 59.679 56.287 0.116 0.000 0.926 53 K CB -0.345 32.193 32.500 0.063 0.000 0.714 53 K HN -0.522 7.836 8.250 0.174 -0.004 0.448 54 H N -0.398 118.698 119.070 0.043 0.000 2.395 54 H HA -0.157 4.427 4.556 0.047 0.000 0.299 54 H C 2.069 177.482 175.328 0.141 0.000 1.070 54 H CA 3.103 59.204 56.048 0.089 0.000 1.356 54 H CB 0.018 29.873 29.762 0.156 0.000 1.401 54 H HN -0.285 7.992 8.280 0.175 0.109 0.524 55 L N -1.904 119.406 121.223 0.146 0.000 2.046 55 L HA -0.304 4.158 4.340 0.203 0.000 0.208 55 L C 1.756 178.640 176.870 0.024 0.000 1.077 55 L CA 2.954 57.841 54.840 0.079 0.000 0.747 55 L CB 0.034 42.059 42.059 -0.057 0.000 0.896 55 L HN -0.199 8.059 8.230 0.205 0.094 0.432 56 K N -4.629 115.808 120.400 0.061 0.000 2.459 56 K HA -0.111 4.232 4.320 0.038 0.000 0.193 56 K C 1.024 177.610 176.600 -0.025 0.000 1.030 56 K CA 1.803 58.114 56.287 0.040 0.000 1.026 56 K CB -0.095 32.452 32.500 0.080 0.000 0.809 56 K HN 0.245 8.563 8.250 0.113 0.000 0.504 57 S N -0.853 114.804 115.700 -0.072 0.000 2.388 57 S HA -0.110 4.326 4.470 -0.057 0.000 0.223 57 S C 1.019 175.510 174.600 -0.182 0.000 1.034 57 S CA 2.624 60.763 58.200 -0.102 0.000 0.963 57 S CB 0.520 63.674 63.200 -0.077 0.000 0.827 57 S HN -0.286 7.788 8.310 -0.071 0.194 0.481 58 M N -4.505 114.889 119.600 -0.343 0.000 2.532 58 M HA 0.187 4.507 4.480 -0.266 0.000 0.244 58 M C 0.692 176.739 176.300 -0.422 0.000 1.390 58 M CA 1.712 56.757 55.300 -0.425 0.000 1.132 58 M CB 1.628 33.851 32.600 -0.628 0.000 1.466 58 M HN -0.496 7.547 8.290 -0.412 0.000 0.550 59 H N 0.036 118.985 119.070 -0.201 0.000 2.592 59 H HA 0.252 4.733 4.556 -0.126 0.000 0.291 59 H C 1.265 176.529 175.328 -0.108 0.000 1.052 59 H CA 0.045 55.997 56.048 -0.160 0.000 1.175 59 H CB -0.483 29.143 29.762 -0.227 0.000 1.378 59 H HN -0.777 7.215 8.280 -0.480 0.000 0.576 60 R N 1.430 121.918 120.500 -0.020 0.000 2.103 60 R HA -0.479 3.877 4.340 0.026 0.000 0.242 60 R C 1.157 177.470 176.300 0.022 0.000 1.142 60 R CA 4.027 60.130 56.100 0.005 0.000 0.960 60 R CB -0.763 29.528 30.300 -0.014 0.000 0.858 60 R HN 0.348 8.451 8.270 -0.083 0.117 0.439 61 E N -1.736 118.472 120.200 0.014 0.000 2.106 61 E HA -0.323 4.040 4.350 0.021 0.000 0.192 61 E C 2.046 178.669 176.600 0.038 0.000 0.984 61 E CA 3.058 59.471 56.400 0.022 0.000 0.806 61 E CB -0.808 28.901 29.700 0.014 0.000 0.750 61 E HN 0.017 8.365 8.360 -0.002 0.011 0.458 62 E N 0.437 120.663 120.200 0.044 0.000 2.051 62 E HA -0.266 4.112 4.350 0.047 0.000 0.192 62 E C 2.216 178.852 176.600 0.061 0.000 0.991 62 E CA 2.914 59.339 56.400 0.041 0.000 0.799 62 E CB -0.620 29.082 29.700 0.003 0.000 0.748 62 E HN -0.113 8.185 8.360 0.051 0.094 0.449 63 L N -1.553 119.706 121.223 0.060 0.000 1.989 63 L HA -0.306 4.168 4.340 0.222 0.000 0.211 63 L C 2.605 179.568 176.870 0.154 0.000 1.071 63 L CA 2.948 57.876 54.840 0.147 0.000 0.749 63 L CB -0.302 41.850 42.059 0.156 0.000 0.890 63 L HN -0.159 8.091 8.230 0.034 0.000 0.431 64 E N -2.985 117.273 120.200 0.096 0.000 2.058 64 E HA -0.329 4.069 4.350 0.080 0.000 0.194 64 E C 2.334 178.967 176.600 0.056 0.000 0.997 64 E CA 2.599 59.042 56.400 0.071 0.000 0.801 64 E CB -0.319 29.408 29.700 0.045 0.000 0.746 64 E HN -0.621 7.786 8.360 0.079 0.000 0.450 65 K N -2.072 118.357 120.400 0.049 0.000 2.009 65 K HA -0.212 4.123 4.320 0.025 0.000 0.210 65 K C 1.016 177.631 176.600 0.025 0.000 1.049 65 K CA 1.913 58.220 56.287 0.034 0.000 0.929 65 K CB 0.684 33.204 32.500 0.033 0.000 0.714 65 K HN -0.043 8.130 8.250 0.052 0.107 0.440 66 S N -2.536 113.188 115.700 0.039 0.000 2.598 66 S HA -0.081 4.373 4.470 -0.027 0.000 0.256 66 S C 1.567 176.102 174.600 -0.107 0.000 1.350 66 S CA 0.689 58.877 58.200 -0.019 0.000 0.984 66 S CB 0.632 63.863 63.200 0.052 0.000 0.930 66 S HN -0.041 8.312 8.310 0.072 0.000 0.577 67 G N -0.782 107.855 108.800 -0.272 0.000 3.353 67 G HA2 -0.080 3.818 3.960 -0.104 0.000 0.247 67 G HA3 -0.080 3.750 3.960 -0.218 0.000 0.247 67 G C -1.297 173.418 174.900 -0.308 0.000 1.025 67 G CA 0.026 44.983 45.100 -0.240 0.000 1.863 67 G HN 0.365 8.473 8.290 -0.303 0.000 0.635 68 H N 1.888 121.023 119.070 0.108 0.000 2.675 68 H HA 0.271 4.901 4.556 0.124 0.000 0.258 68 H C -0.691 174.686 175.328 0.082 0.000 1.271 68 H CA -1.613 54.513 56.048 0.130 0.000 1.462 68 H CB 0.145 30.043 29.762 0.226 0.000 1.467 68 H HN -0.285 7.897 8.280 0.002 0.099 0.501 69 G N 2.343 111.230 108.800 0.144 0.000 2.662 69 G HA2 -0.208 3.794 3.960 0.070 0.000 0.215 69 G HA3 -0.208 3.784 3.960 0.052 0.000 0.215 69 G C -0.645 174.279 174.900 0.041 0.000 1.310 69 G CA 0.383 45.529 45.100 0.075 0.000 0.849 69 G HN 0.242 8.613 8.290 0.136 0.000 0.568 70 Q N -0.992 118.815 119.800 0.011 0.000 2.266 70 Q HA 0.106 4.405 4.340 -0.067 0.000 0.261 70 Q C -0.765 175.177 176.000 -0.098 0.000 0.985 70 Q CA -0.337 55.436 55.803 -0.049 0.000 0.873 70 Q CB 1.443 30.155 28.738 -0.042 0.000 1.306 70 Q HN -0.221 8.064 8.270 0.025 0.000 0.447 71 S N 1.284 116.854 115.700 -0.216 0.000 2.525 71 S HA 0.175 4.508 4.470 -0.229 0.000 0.242 71 S C -0.507 173.935 174.600 -0.264 0.000 1.164 71 S CA -0.137 57.863 58.200 -0.335 0.000 1.154 71 S CB -0.108 62.614 63.200 -0.797 0.000 0.875 71 S HN 0.259 8.435 8.310 -0.224 0.000 0.482 72 G N 0.821 109.529 108.800 -0.153 0.000 3.430 72 G HA2 0.217 4.111 3.960 -0.110 0.000 0.298 72 G HA3 0.217 4.105 3.960 -0.121 0.000 0.298 72 G C -0.951 173.909 174.900 -0.067 0.000 2.115 72 G CA -0.423 44.609 45.100 -0.113 0.000 0.686 72 G HN -0.523 7.627 8.290 -0.120 0.068 0.404 73 P HA 0.014 4.420 4.420 -0.024 0.000 0.215 73 P C -0.326 176.960 177.300 -0.024 0.000 1.157 73 P CA 1.439 64.523 63.100 -0.027 0.000 0.859 73 P CB 0.527 32.219 31.700 -0.014 0.000 0.786 74 S N -2.125 113.560 115.700 -0.024 0.000 2.525 74 S HA 0.228 4.687 4.470 -0.018 0.000 0.242 74 S C -1.137 173.448 174.600 -0.025 0.000 1.164 74 S CA -0.559 57.629 58.200 -0.020 0.000 1.154 74 S CB -0.143 63.050 63.200 -0.012 0.000 0.875 74 S HN -0.188 8.106 8.310 -0.027 0.000 0.482 75 S N 1.051 116.731 115.700 -0.035 0.000 2.536 75 S HA 0.187 4.639 4.470 -0.031 0.000 0.271 75 S C -0.966 173.609 174.600 -0.043 0.000 1.134 75 S CA 0.193 58.369 58.200 -0.039 0.000 0.897 75 S CB 1.379 64.548 63.200 -0.052 0.000 1.094 75 S HN -0.432 7.790 8.310 -0.038 0.065 0.473 76 G N 0.000 108.778 108.800 -0.037 0.000 5.446 76 G HA2 0.000 nan 3.960 nan 0.000 0.244 76 G HA3 0.000 3.943 3.960 -0.029 0.000 0.244 76 G CA 0.000 45.079 45.100 -0.035 0.000 0.502 76 G HN 0.000 8.270 8.290 -0.033 0.000 0.925