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 1gjx_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALVELKVPDI GGHENVDIIA VEVNVGDTIA VDDTLITLET DKATMDVPAE DATA SEQUENCE VAGVVKEVKV KVGDKISEGG LIVVVEAEGT A 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 A HA 0.000 4.320 4.320 0.001 0.000 0.244 1 A C 0.000 177.584 177.584 0.001 0.000 1.274 1 A CA 0.000 52.037 52.037 0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 0.001 0.000 0.831 2 L N -2.854 118.370 121.223 0.001 0.000 0.600 2 L HA -0.397 4.096 4.340 0.001 -0.152 0.356 2 L C -0.867 176.003 176.870 0.001 0.000 1.022 2 L CA 0.875 55.715 54.840 0.001 0.000 1.223 2 L CB 0.030 42.089 42.059 0.001 0.000 0.047 2 L HN -0.002 8.228 8.230 0.001 0.000 0.094 3 V N -1.639 118.275 119.914 0.001 0.000 3.188 3 V HA 0.308 4.429 4.120 0.001 0.000 0.305 3 V C -1.977 174.118 176.094 0.002 0.000 1.232 3 V CA -1.091 61.210 62.300 0.001 0.000 1.043 3 V CB 5.106 36.929 31.823 0.001 0.000 1.068 3 V HN 0.518 8.604 8.190 0.001 0.105 0.439 4 E N 1.361 121.562 120.200 0.002 0.000 2.279 4 E HA 0.295 4.774 4.350 0.002 -0.128 0.252 4 E C -1.250 175.351 176.600 0.002 0.000 0.894 4 E CA -1.754 54.647 56.400 0.002 0.000 0.785 4 E CB 0.572 30.273 29.700 0.002 0.000 1.237 4 E HN 0.077 8.438 8.360 0.002 0.000 0.418 5 L N 3.070 124.295 121.223 0.003 0.000 2.356 5 L HA -0.170 4.172 4.340 0.003 0.000 0.241 5 L C -0.900 175.972 176.870 0.004 0.000 1.242 5 L CA 0.955 55.796 54.840 0.003 0.000 0.820 5 L CB 0.513 42.574 42.059 0.003 0.000 1.124 5 L HN 0.992 9.108 8.230 0.002 0.115 0.584 6 K N -3.384 117.018 120.400 0.004 0.000 2.572 6 K HA 0.140 4.464 4.320 0.006 0.000 0.263 6 K C -1.664 174.940 176.600 0.007 0.000 0.932 6 K CA -1.069 55.222 56.287 0.006 0.000 0.838 6 K CB 3.509 36.012 32.500 0.006 0.000 1.366 6 K HN -0.212 8.040 8.250 0.004 0.000 0.425 7 V N 2.945 122.864 119.914 0.009 0.000 2.752 7 V HA -0.145 3.980 4.120 0.009 0.000 0.306 7 V C 0.337 176.437 176.094 0.011 0.000 1.099 7 V CA -0.693 61.614 62.300 0.011 0.000 1.240 7 V CB -0.932 30.899 31.823 0.015 0.000 0.887 7 V HN 0.551 8.746 8.190 0.009 0.000 0.499 8 P HA 0.121 4.545 4.420 0.006 0.000 0.302 8 P C -0.954 176.351 177.300 0.008 0.000 1.301 8 P CA -0.773 62.332 63.100 0.007 0.000 0.745 8 P CB 0.843 32.546 31.700 0.005 0.000 1.331 9 D N -0.766 119.637 120.400 0.004 0.000 2.741 9 D HA 0.084 4.726 4.640 0.005 0.000 0.233 9 D C 0.378 176.676 176.300 -0.003 0.000 1.160 9 D CA -0.971 53.030 54.000 0.001 0.000 1.003 9 D CB -1.597 39.201 40.800 -0.002 0.000 1.064 9 D HN 0.197 8.569 8.370 0.003 0.000 0.503 10 I N -3.921 116.650 120.570 0.001 0.000 2.657 10 I HA -0.388 3.780 4.170 -0.002 0.000 0.261 10 I C 0.509 176.615 176.117 -0.019 0.000 1.212 10 I CA -0.033 61.265 61.300 -0.002 0.000 1.453 10 I CB -0.562 37.444 38.000 0.009 0.000 1.092 10 I HN -0.698 7.468 8.210 0.009 0.049 0.452 11 G N -3.111 105.670 108.800 -0.031 0.000 2.604 11 G HA2 -0.363 3.563 3.960 -0.056 0.000 0.205 11 G HA3 -0.363 3.566 3.960 -0.051 0.000 0.205 11 G C 0.961 175.786 174.900 -0.124 0.000 1.186 11 G CA 0.422 45.487 45.100 -0.060 0.000 0.753 11 G HN -0.778 7.584 8.290 -0.020 -0.084 0.526 12 G N 1.873 110.581 108.800 -0.152 0.000 2.770 12 G HA2 -0.280 3.517 3.960 -0.271 0.000 0.212 12 G HA3 -0.280 3.362 3.960 -0.529 0.000 0.212 12 G C -1.063 173.530 174.900 -0.512 0.000 1.357 12 G CA 2.007 46.865 45.100 -0.403 0.000 0.837 12 G HN 0.294 8.475 8.290 -0.083 0.060 0.610 13 H N -5.668 113.402 119.070 -0.000 0.000 4.796 13 H HA -0.074 4.482 4.556 -0.000 0.000 0.095 13 H C -1.625 173.703 175.328 -0.000 0.000 1.310 13 H CA 0.088 56.136 56.048 -0.000 0.000 0.787 13 H CB -0.256 29.506 29.762 -0.000 0.000 1.297 13 H HN -0.038 8.373 8.280 0.219 0.000 0.120 14 E N 2.032 122.330 120.200 0.164 0.000 2.303 14 E HA -0.005 4.372 4.350 0.045 0.000 0.254 14 E C -1.213 175.406 176.600 0.032 0.000 0.979 14 E CA -1.957 54.455 56.400 0.019 0.000 0.843 14 E CB 2.531 32.178 29.700 -0.088 0.000 1.245 14 E HN -0.446 7.901 8.360 -0.021 0.000 0.413 15 N N -2.336 116.367 118.700 0.004 0.000 2.650 15 N HA -0.387 4.357 4.740 0.006 0.000 0.272 15 N C -1.577 173.956 175.510 0.038 0.000 1.058 15 N CA 1.140 54.196 53.050 0.010 0.000 0.765 15 N CB -1.544 36.936 38.487 -0.010 0.000 0.902 15 N HN 0.159 8.535 8.380 -0.006 0.000 0.551 16 V N -6.929 113.008 119.914 0.038 0.000 2.483 16 V HA 0.350 4.495 4.120 0.043 0.000 0.297 16 V C -1.374 174.734 176.094 0.024 0.000 1.027 16 V CA -2.650 59.673 62.300 0.039 0.000 0.855 16 V CB 2.213 34.064 31.823 0.046 0.000 0.995 16 V HN 0.493 8.650 8.190 0.030 0.051 0.424 17 D N 7.079 127.491 120.400 0.019 0.000 2.371 17 D HA 0.217 5.129 4.640 0.012 -0.264 0.256 17 D C 0.984 177.290 176.300 0.011 0.000 1.193 17 D CA 0.422 54.430 54.000 0.013 0.000 0.881 17 D CB -0.016 40.791 40.800 0.011 0.000 1.143 17 D HN 0.089 8.472 8.370 0.022 0.000 0.473 18 I N 3.505 124.081 120.570 0.009 0.000 3.112 18 I HA -0.159 4.016 4.170 0.009 0.000 0.284 18 I C 0.190 176.311 176.117 0.006 0.000 1.227 18 I CA 1.867 63.172 61.300 0.008 0.000 1.369 18 I CB 0.696 38.700 38.000 0.006 0.000 1.376 18 I HN -0.091 8.124 8.210 0.009 0.000 0.608 19 I N -0.584 119.989 120.570 0.005 0.000 4.526 19 I HA 0.361 4.534 4.170 0.004 0.000 0.330 19 I C -1.104 175.015 176.117 0.003 0.000 1.323 19 I CA -0.271 61.032 61.300 0.004 0.000 1.218 19 I CB 2.689 40.691 38.000 0.004 0.000 1.233 19 I HN 0.489 8.618 8.210 0.005 0.084 0.430 20 A N -0.324 122.498 122.820 0.003 0.000 2.547 20 A HA 0.304 4.625 4.320 0.002 0.000 0.297 20 A C -2.537 175.049 177.584 0.003 0.000 1.056 20 A CA -0.302 51.736 52.037 0.003 0.000 0.688 20 A CB 3.284 22.285 19.000 0.002 0.000 1.282 20 A HN -0.363 7.789 8.150 0.004 0.000 0.400 21 V N 1.733 121.648 119.914 0.002 0.000 2.655 21 V HA 0.270 4.392 4.120 0.002 0.000 0.301 21 V C -1.782 174.313 176.094 0.002 0.000 1.082 21 V CA -0.688 61.614 62.300 0.002 0.000 0.899 21 V CB 2.260 34.084 31.823 0.002 0.000 1.014 21 V HN 0.337 8.528 8.190 0.002 0.000 0.429 22 E N 8.899 129.100 120.200 0.002 0.000 4.120 22 E HA 0.212 4.563 4.350 0.001 0.000 0.202 22 E C -1.555 175.045 176.600 0.001 0.000 1.067 22 E CA -0.606 55.795 56.400 0.001 0.000 1.424 22 E CB -0.210 29.491 29.700 0.001 0.000 1.164 22 E HN 0.188 8.549 8.360 0.002 0.000 0.439 23 V N -3.529 116.386 119.914 0.002 0.000 2.612 23 V HA 0.212 4.333 4.120 0.001 0.000 0.301 23 V C -1.504 174.591 176.094 0.001 0.000 1.059 23 V CA -0.911 61.390 62.300 0.001 0.000 0.886 23 V CB 1.868 33.692 31.823 0.002 0.000 1.007 23 V HN -0.601 7.590 8.190 0.002 0.000 0.426 24 N N 3.791 122.492 118.700 0.001 0.000 2.241 24 N HA 0.142 4.883 4.740 0.001 0.000 0.238 24 N C -0.750 174.761 175.510 0.001 0.000 1.244 24 N CA -1.145 51.906 53.050 0.001 0.000 0.880 24 N CB 1.225 39.713 38.487 0.001 0.000 1.179 24 N HN 0.294 8.674 8.380 0.001 0.000 0.513 25 V N -2.353 117.562 119.914 0.001 0.000 3.478 25 V HA -0.295 3.825 4.120 0.001 0.000 0.490 25 V C -0.073 176.021 176.094 0.001 0.000 0.682 25 V CA 1.026 63.327 62.300 0.001 0.000 2.029 25 V CB -1.479 30.345 31.823 0.001 0.000 2.466 25 V HN -0.232 7.959 8.190 0.001 0.000 0.504 26 G N 5.539 114.340 108.800 0.001 0.000 2.480 26 G HA2 -0.242 3.718 3.960 0.001 0.000 0.193 26 G HA3 -0.242 3.718 3.960 0.001 0.000 0.193 26 G C -0.924 173.977 174.900 0.001 0.000 1.004 26 G CA -0.415 44.685 45.100 0.001 0.000 0.696 26 G HN 0.133 8.423 8.290 0.001 0.000 0.478 27 D N 0.994 121.394 120.400 0.001 0.000 2.304 27 D HA 0.104 4.745 4.640 0.001 0.000 0.247 27 D C -0.396 175.904 176.300 0.001 0.000 1.089 27 D CA 0.174 54.175 54.000 0.001 0.000 0.910 27 D CB 1.174 41.974 40.800 0.001 0.000 1.199 27 D HN -0.223 8.148 8.370 0.001 0.000 0.426 28 T N 1.938 116.492 114.554 0.001 0.000 2.860 28 T HA 0.380 4.884 4.350 0.001 -0.153 0.299 28 T C 0.101 174.802 174.700 0.001 0.000 1.045 28 T CA 1.259 63.359 62.100 0.001 0.000 1.071 28 T CB 0.761 69.629 68.868 0.001 0.000 0.985 28 T HN 0.092 8.332 8.240 0.001 0.000 0.537 29 I N -3.352 117.218 120.570 0.001 0.000 2.722 29 I HA 0.395 4.565 4.170 0.001 0.000 0.295 29 I C -2.532 173.585 176.117 0.001 0.000 1.161 29 I CA -1.492 59.809 61.300 0.001 0.000 1.032 29 I CB 4.019 42.019 38.000 0.001 0.000 1.244 29 I HN 0.140 8.351 8.210 0.001 0.000 0.421 30 A N 3.221 126.042 122.820 0.001 0.000 2.392 30 A HA 0.399 4.751 4.320 0.001 -0.031 0.283 30 A C -0.060 177.524 177.584 0.001 0.000 1.197 30 A CA -1.943 50.094 52.037 0.001 0.000 0.895 30 A CB 2.470 21.470 19.000 0.001 0.000 1.400 30 A HN -0.142 8.204 8.150 0.001 -0.196 0.461 31 V N 0.597 120.511 119.914 0.001 0.000 3.099 31 V HA -0.039 4.082 4.120 0.001 0.000 0.387 31 V C -1.463 174.631 176.094 0.001 0.000 1.358 31 V CA 0.077 62.377 62.300 0.001 0.000 1.528 31 V CB -2.397 29.427 31.823 0.001 0.000 1.342 31 V HN 0.395 8.585 8.190 0.001 0.000 0.513 32 D N -1.395 119.005 120.400 0.001 0.000 3.362 32 D HA -0.011 4.745 4.640 0.001 -0.116 0.146 32 D C -1.980 174.320 176.300 0.001 0.000 1.058 32 D CA 0.187 54.188 54.000 0.001 0.000 1.815 32 D CB -0.004 40.796 40.800 0.000 0.000 0.821 32 D HN -0.322 7.949 8.370 0.001 0.100 0.843 33 D N -1.336 119.064 120.400 0.001 0.000 2.738 33 D HA 0.123 4.763 4.640 0.001 0.000 0.218 33 D C -1.544 174.756 176.300 0.001 0.000 1.345 33 D CA -0.989 53.012 54.000 0.001 0.000 0.943 33 D CB 2.061 42.861 40.800 0.001 0.000 1.514 33 D HN 0.480 8.722 8.370 0.001 0.129 0.585 34 T N 0.673 115.228 114.554 0.001 0.000 2.778 34 T HA -0.112 4.372 4.350 0.001 -0.133 0.282 34 T C -0.300 174.401 174.700 0.001 0.000 0.983 34 T CA 1.219 63.319 62.100 0.001 0.000 1.193 34 T CB 0.303 69.171 68.868 0.001 0.000 0.938 34 T HN 0.299 8.540 8.240 0.001 0.000 0.523 35 L N 4.703 125.927 121.223 0.002 0.000 2.168 35 L HA -0.041 4.300 4.340 0.002 0.000 0.203 35 L C -1.124 175.748 176.870 0.002 0.000 1.078 35 L CA 1.963 56.804 54.840 0.002 0.000 0.780 35 L CB 0.926 42.986 42.059 0.002 0.000 0.939 35 L HN 1.044 9.147 8.230 0.002 0.128 0.451 36 I N -12.377 108.195 120.570 0.002 0.000 3.354 36 I HA 0.324 4.495 4.170 0.002 0.000 0.317 36 I C -2.346 173.773 176.117 0.003 0.000 1.274 36 I CA -2.465 58.836 61.300 0.003 0.000 0.915 36 I CB 2.435 40.437 38.000 0.003 0.000 1.327 36 I HN -0.850 7.361 8.210 0.002 0.000 0.487 37 T N 2.507 117.063 114.554 0.003 0.000 3.031 37 T HA 0.398 4.885 4.350 0.002 -0.135 0.305 37 T C -1.598 173.104 174.700 0.004 0.000 0.985 37 T CA 0.061 62.162 62.100 0.003 0.000 1.008 37 T CB 1.257 70.126 68.868 0.002 0.000 1.005 37 T HN -0.125 8.117 8.240 0.003 0.000 0.444 38 L N 4.898 126.124 121.223 0.004 0.000 2.298 38 L HA 0.331 4.759 4.340 0.006 -0.085 0.268 38 L C -1.733 175.140 176.870 0.005 0.000 1.010 38 L CA -1.185 53.658 54.840 0.006 0.000 0.812 38 L CB 3.291 45.355 42.059 0.008 0.000 1.331 38 L HN 0.838 8.941 8.230 0.004 0.129 0.450 39 E N -2.947 117.257 120.200 0.007 0.000 2.392 39 E HA 0.393 4.900 4.350 0.002 -0.156 0.281 39 E C -1.866 174.739 176.600 0.010 0.000 1.088 39 E CA -0.361 56.042 56.400 0.005 0.000 0.850 39 E CB 2.859 32.560 29.700 0.003 0.000 1.267 39 E HN -0.297 8.068 8.360 0.010 0.000 0.438 40 T N 1.652 116.210 114.554 0.007 0.000 3.349 40 T HA 0.277 4.639 4.350 0.020 0.000 0.169 40 T C -1.170 173.535 174.700 0.008 0.000 0.938 40 T CA 0.563 62.672 62.100 0.014 0.000 1.017 40 T CB 1.799 70.678 68.868 0.018 0.000 1.476 40 T HN -0.113 8.127 8.240 0.001 0.000 0.327 41 D N -0.819 119.580 120.400 -0.002 0.000 2.704 41 D HA 0.181 4.821 4.640 -0.001 0.000 0.291 41 D C -0.759 175.532 176.300 -0.015 0.000 1.610 41 D CA 1.232 55.230 54.000 -0.004 0.000 0.807 41 D CB 0.615 41.417 40.800 0.002 0.000 1.233 41 D HN -0.028 8.335 8.370 -0.011 0.000 0.445 42 K N -1.623 118.764 120.400 -0.020 0.000 2.567 42 K HA 0.323 4.630 4.320 -0.022 0.000 0.199 42 K C -1.135 175.454 176.600 -0.018 0.000 1.412 42 K CA 0.473 56.745 56.287 -0.025 0.000 1.020 42 K CB 2.468 34.943 32.500 -0.041 0.000 1.487 42 K HN 0.030 8.269 8.250 -0.018 0.000 0.531 43 A N -2.230 120.580 122.820 -0.016 0.000 2.586 43 A HA 0.256 4.571 4.320 -0.009 0.000 0.290 43 A C -3.027 174.552 177.584 -0.008 0.000 1.086 43 A CA 0.020 52.050 52.037 -0.011 0.000 0.665 43 A CB 1.976 20.968 19.000 -0.013 0.000 1.279 43 A HN -0.418 7.721 8.150 -0.018 0.000 0.423 44 T N -2.609 111.942 114.554 -0.005 0.000 2.756 44 T HA 0.524 5.002 4.350 -0.001 -0.128 0.290 44 T C -0.898 173.801 174.700 -0.002 0.000 0.985 44 T CA -1.451 60.648 62.100 -0.002 0.000 0.955 44 T CB 0.740 69.607 68.868 -0.001 0.000 0.930 44 T HN -0.093 8.144 8.240 -0.005 0.000 0.451 45 M N 5.846 125.445 119.600 -0.001 0.000 2.705 45 M HA 0.255 4.734 4.480 -0.002 0.000 0.272 45 M C -1.690 174.610 176.300 0.001 0.000 1.172 45 M CA -0.907 54.393 55.300 -0.000 0.000 0.901 45 M CB 2.877 35.477 32.600 -0.000 0.000 1.516 45 M HN 0.599 8.789 8.290 0.000 0.100 0.530 46 D N -5.462 114.939 120.400 0.001 0.000 2.764 46 D HA 0.051 4.748 4.640 0.003 -0.056 0.293 46 D C -2.098 174.203 176.300 0.002 0.000 1.287 46 D CA -0.381 53.620 54.000 0.002 0.000 0.768 46 D CB 2.297 43.097 40.800 0.001 0.000 1.288 46 D HN -0.167 8.203 8.370 0.001 0.000 0.426 47 V N -2.042 117.873 119.914 0.002 0.000 2.483 47 V HA 0.450 4.571 4.120 0.002 0.000 0.297 47 V C -1.530 174.565 176.094 0.002 0.000 1.027 47 V CA -4.038 58.263 62.300 0.002 0.000 0.855 47 V CB 2.277 34.102 31.823 0.003 0.000 0.995 47 V HN 0.039 8.230 8.190 0.002 0.000 0.424 48 P HA 0.196 4.635 4.420 0.001 -0.018 0.249 48 P C -1.098 176.203 177.300 0.001 0.000 1.544 48 P CA -0.898 62.202 63.100 0.001 0.000 0.932 48 P CB -0.533 31.168 31.700 0.001 0.000 1.524 49 A N -0.868 121.952 122.820 0.001 0.000 2.507 49 A HA -0.296 4.025 4.320 0.002 0.000 0.684 49 A C -1.452 176.133 177.584 0.001 0.000 0.218 49 A CA 0.837 52.875 52.037 0.001 0.000 0.164 49 A CB -0.037 18.964 19.000 0.001 0.000 3.954 49 A HN -0.269 7.772 8.150 0.002 0.111 0.547 50 E N 1.816 122.017 120.200 0.001 0.000 3.284 50 E HA 0.097 4.448 4.350 0.001 0.000 0.277 50 E C -1.910 174.691 176.600 0.001 0.000 1.218 50 E CA -0.421 55.980 56.400 0.001 0.000 0.925 50 E CB 0.009 29.710 29.700 0.002 0.000 1.409 50 E HN 0.197 8.558 8.360 0.002 0.000 0.388 51 V N -2.910 117.005 119.914 0.001 0.000 3.276 51 V HA 0.200 4.321 4.120 0.001 0.000 0.288 51 V C -2.519 173.576 176.094 0.001 0.000 1.727 51 V CA -1.644 60.656 62.300 0.001 0.000 1.022 51 V CB 1.838 33.662 31.823 0.001 0.000 1.162 51 V HN -0.625 7.566 8.190 0.001 0.000 0.483 52 A N -2.090 120.731 122.820 0.001 0.000 3.409 52 A HA 0.644 5.202 4.320 0.001 -0.237 0.282 52 A C -1.417 176.168 177.584 0.001 0.000 1.064 52 A CA -0.589 51.449 52.037 0.001 0.000 0.889 52 A CB 0.943 19.943 19.000 0.001 0.000 1.251 52 A HN 0.187 8.338 8.150 0.001 0.000 0.538 53 G N -1.430 107.371 108.800 0.001 0.000 3.008 53 G HA2 0.206 4.279 3.960 0.001 0.000 0.148 53 G HA3 0.206 4.166 3.960 0.001 0.000 0.148 53 G C -3.360 171.540 174.900 0.001 0.000 1.184 53 G CA 0.581 45.682 45.100 0.001 0.000 1.087 53 G HN -0.725 7.565 8.290 0.001 0.000 0.602 54 V N -0.362 119.553 119.914 0.001 0.000 2.735 54 V HA 0.453 4.722 4.120 0.001 -0.149 0.310 54 V C -0.456 175.639 176.094 0.001 0.000 1.061 54 V CA -2.479 59.821 62.300 0.001 0.000 0.913 54 V CB 3.609 35.432 31.823 0.001 0.000 1.005 54 V HN -0.067 8.176 8.190 0.001 -0.052 0.428 55 V N 5.655 125.570 119.914 0.001 0.000 2.775 55 V HA 0.047 4.359 4.120 0.001 -0.191 0.299 55 V C -0.131 175.963 176.094 0.001 0.000 1.062 55 V CA 0.499 62.800 62.300 0.001 0.000 1.063 55 V CB 0.030 31.853 31.823 0.001 0.000 0.994 55 V HN -0.247 7.944 8.190 0.001 0.000 0.483 56 K N 3.944 124.345 120.400 0.001 0.000 2.362 56 K HA 0.196 4.516 4.320 0.001 0.000 0.203 56 K C 0.038 176.638 176.600 0.001 0.000 1.198 56 K CA 0.044 56.332 56.287 0.001 0.000 0.908 56 K CB 1.372 33.872 32.500 0.001 0.000 1.236 56 K HN 1.018 9.144 8.250 0.001 0.125 0.487 57 E N -0.675 119.525 120.200 0.001 0.000 2.303 57 E HA 0.264 4.614 4.350 0.001 0.000 0.254 57 E C -1.645 174.956 176.600 0.001 0.000 0.979 57 E CA -1.345 55.056 56.400 0.001 0.000 0.843 57 E CB 3.258 32.959 29.700 0.001 0.000 1.245 57 E HN -0.690 7.671 8.360 0.001 0.000 0.413 58 V N 0.496 120.411 119.914 0.001 0.000 2.781 58 V HA 0.097 4.310 4.120 0.002 -0.092 0.289 58 V C -2.186 173.909 176.094 0.002 0.000 1.275 58 V CA -0.609 61.692 62.300 0.002 0.000 0.936 58 V CB 2.351 34.175 31.823 0.001 0.000 1.074 58 V HN 0.233 8.424 8.190 0.001 0.000 0.444 59 K N 8.275 128.677 120.400 0.002 0.000 2.954 59 K HA 0.308 4.629 4.320 0.002 0.000 0.171 59 K C -1.863 174.739 176.600 0.003 0.000 1.079 59 K CA -1.393 54.896 56.287 0.002 0.000 0.908 59 K CB 0.109 32.611 32.500 0.002 0.000 1.142 59 K HN 0.504 8.647 8.250 0.002 0.109 0.613 60 V N -1.402 118.513 119.914 0.003 0.000 3.234 60 V HA 0.162 4.443 4.120 0.004 -0.158 0.280 60 V C -2.578 173.518 176.094 0.003 0.000 1.580 60 V CA -0.792 61.510 62.300 0.003 0.000 1.032 60 V CB 3.016 34.842 31.823 0.004 0.000 1.203 60 V HN -0.474 7.717 8.190 0.002 0.000 0.459 61 K N 1.494 121.896 120.400 0.003 0.000 2.547 61 K HA 0.186 4.507 4.320 0.003 0.000 0.270 61 K C -2.364 174.238 176.600 0.003 0.000 0.857 61 K CA -0.984 55.304 56.287 0.003 0.000 0.668 61 K CB 3.175 35.676 32.500 0.002 0.000 1.337 61 K HN -0.300 8.068 8.250 0.004 -0.115 0.330 62 V N 0.567 120.483 119.914 0.003 0.000 2.275 62 V HA 0.132 4.254 4.120 0.004 0.000 0.272 62 V C -0.118 175.978 176.094 0.003 0.000 1.028 62 V CA 0.419 62.721 62.300 0.003 0.000 0.810 62 V CB -1.100 30.725 31.823 0.003 0.000 1.043 62 V HN 0.258 8.449 8.190 0.003 0.000 0.453 63 G N 6.682 115.485 108.800 0.004 0.000 2.738 63 G HA2 -0.200 3.762 3.960 0.003 0.000 0.195 63 G HA3 -0.200 3.763 3.960 0.004 0.000 0.195 63 G C -1.402 173.500 174.900 0.004 0.000 1.001 63 G CA -0.191 44.911 45.100 0.004 0.000 0.759 63 G HN 0.292 8.585 8.290 0.004 0.000 0.494 64 D N -0.247 120.156 120.400 0.004 0.000 2.332 64 D HA 0.200 4.842 4.640 0.004 0.000 0.252 64 D C -1.108 175.196 176.300 0.006 0.000 1.050 64 D CA -1.049 52.953 54.000 0.004 0.000 0.970 64 D CB 1.599 42.401 40.800 0.003 0.000 1.141 64 D HN -0.098 8.275 8.370 0.004 0.000 0.485 65 K N -2.764 117.640 120.400 0.006 0.000 2.123 65 K HA 0.315 4.711 4.320 0.011 -0.070 0.259 65 K C -0.666 175.939 176.600 0.008 0.000 0.960 65 K CA -1.334 54.959 56.287 0.008 0.000 0.872 65 K CB 1.405 33.909 32.500 0.007 0.000 1.079 65 K HN 0.177 8.430 8.250 0.004 0.000 0.440 66 I N 1.862 122.440 120.570 0.013 0.000 3.264 66 I HA 0.280 4.455 4.170 0.008 0.000 0.315 66 I C -2.160 173.968 176.117 0.019 0.000 1.154 66 I CA -2.255 59.053 61.300 0.013 0.000 0.962 66 I CB 4.633 42.640 38.000 0.012 0.000 1.265 66 I HN 0.981 9.123 8.210 0.017 0.079 0.463 67 S N 0.808 116.519 115.700 0.018 0.000 2.548 67 S HA 0.367 4.983 4.470 0.042 -0.121 0.276 67 S C -1.533 173.083 174.600 0.026 0.000 1.129 67 S CA -0.980 57.236 58.200 0.026 0.000 0.931 67 S CB 3.365 66.573 63.200 0.013 0.000 1.068 67 S HN 0.103 8.421 8.310 0.013 0.000 0.480 68 E N 4.499 124.721 120.200 0.037 0.000 3.025 68 E HA -0.535 3.969 4.350 0.024 -0.140 0.248 68 E C 0.863 177.475 176.600 0.021 0.000 0.938 68 E CA 1.327 57.745 56.400 0.029 0.000 0.958 68 E CB -0.389 29.333 29.700 0.037 0.000 0.898 68 E HN -0.063 8.329 8.360 0.053 0.000 0.537 69 G N 3.620 112.429 108.800 0.015 0.000 2.531 69 G HA2 -0.275 3.692 3.960 0.011 0.000 0.283 69 G HA3 -0.275 3.690 3.960 0.009 0.000 0.283 69 G C -0.397 174.508 174.900 0.009 0.000 1.068 69 G CA -0.296 44.810 45.100 0.011 0.000 1.273 69 G HN -0.007 8.364 8.290 0.014 -0.073 0.532 70 G N 1.096 109.901 108.800 0.008 0.000 4.552 70 G HA2 -0.075 3.889 3.960 0.006 0.000 0.281 70 G HA3 -0.075 3.888 3.960 0.004 0.000 0.281 70 G C -1.230 173.672 174.900 0.004 0.000 1.037 70 G CA -0.903 44.200 45.100 0.005 0.000 0.806 70 G HN -0.272 8.023 8.290 0.008 0.000 0.495 71 L N -1.634 119.592 121.223 0.004 0.000 3.244 71 L HA -0.381 4.135 4.340 0.003 -0.175 0.589 71 L C -1.482 175.390 176.870 0.003 0.000 1.005 71 L CA 0.047 54.889 54.840 0.003 0.000 1.258 71 L CB -1.305 40.756 42.059 0.002 0.000 1.311 71 L HN -0.248 7.984 8.230 0.005 0.000 0.677 72 I N 5.664 126.236 120.570 0.004 0.000 3.025 72 I HA -0.034 4.269 4.170 0.003 -0.131 0.236 72 I C 0.028 176.147 176.117 0.003 0.000 1.063 72 I CA 1.877 63.179 61.300 0.003 0.000 1.476 72 I CB 1.378 39.381 38.000 0.004 0.000 1.331 72 I HN -0.342 7.763 8.210 0.004 0.108 0.457 73 V N -5.255 114.661 119.914 0.003 0.000 2.656 73 V HA 0.370 4.601 4.120 0.002 -0.110 0.307 73 V C -2.086 174.009 176.094 0.002 0.000 1.051 73 V CA -1.617 60.684 62.300 0.002 0.000 0.893 73 V CB 2.234 34.058 31.823 0.002 0.000 0.999 73 V HN -0.330 7.861 8.190 0.003 0.000 0.426 74 V N 5.790 125.705 119.914 0.002 0.000 2.532 74 V HA 0.685 4.970 4.120 0.002 -0.164 0.295 74 V C -0.370 175.725 176.094 0.001 0.000 1.041 74 V CA -2.111 60.190 62.300 0.001 0.000 0.926 74 V CB 1.951 33.775 31.823 0.001 0.000 0.992 74 V HN 0.422 8.613 8.190 0.001 0.000 0.457 75 V N 1.452 121.367 119.914 0.001 0.000 3.155 75 V HA 0.923 5.142 4.120 0.001 -0.098 0.313 75 V C 0.127 176.222 176.094 0.001 0.000 1.162 75 V CA -3.911 58.390 62.300 0.001 0.000 1.048 75 V CB 3.238 35.062 31.823 0.001 0.000 1.092 75 V HN 0.924 8.986 8.190 0.001 0.128 0.447 76 E N 2.684 122.885 120.200 0.001 0.000 2.122 76 E HA -0.160 4.191 4.350 0.001 0.000 0.190 76 E C -0.250 176.350 176.600 0.001 0.000 0.977 76 E CA 0.276 56.677 56.400 0.001 0.000 0.820 76 E CB 0.897 30.597 29.700 0.001 0.000 0.770 76 E HN 0.485 8.814 8.360 0.001 0.031 0.462 77 A N -2.037 120.784 122.820 0.001 0.000 2.434 77 A HA -0.339 4.112 4.320 0.001 -0.130 0.685 77 A C -1.355 176.229 177.584 0.001 0.000 0.145 77 A CA 0.793 52.830 52.037 0.001 0.000 0.062 77 A CB -0.416 18.584 19.000 0.001 0.000 3.970 77 A HN -0.196 7.954 8.150 0.001 0.000 0.548 78 E N -1.203 118.998 120.200 0.001 0.000 2.325 78 E HA -0.524 3.842 4.350 0.001 -0.015 0.232 78 E C -0.891 175.709 176.600 0.001 0.000 1.276 78 E CA 1.190 57.591 56.400 0.001 0.000 0.717 78 E CB -1.158 28.543 29.700 0.001 0.000 1.192 78 E HN -0.054 8.211 8.360 0.001 0.096 0.380 79 G N -1.579 107.221 108.800 0.001 0.000 2.477 79 G HA2 0.119 4.165 3.960 0.001 0.000 0.304 79 G HA3 0.119 4.084 3.960 0.000 -0.004 0.304 79 G C -0.930 173.971 174.900 0.000 0.000 1.175 79 G CA -0.270 44.831 45.100 0.001 0.000 0.907 79 G HN -0.571 7.701 8.290 0.001 0.018 0.509 80 T N -2.111 112.444 114.554 0.000 0.000 2.907 80 T HA 0.273 4.623 4.350 0.000 0.000 0.290 80 T C -0.578 174.123 174.700 0.000 0.000 1.066 80 T CA -1.231 60.869 62.100 0.000 0.000 1.012 80 T CB 1.658 70.526 68.868 0.000 0.000 1.184 80 T HN -0.395 7.845 8.240 0.000 0.000 0.522 81 A N 0.000 122.820 122.820 0.000 0.000 0.000 81 A HA 0.000 4.320 4.320 0.000 0.000 0.000 81 A CA 0.000 52.037 52.037 0.000 0.000 0.000 81 A CB 0.000 19.000 19.000 0.000 0.000 0.000 81 A HN 0.000 8.150 8.150 0.000 0.000 0.000