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 1bvg_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQVTLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 P HA 0.000 4.450 4.420 0.049 0.000 0.216 1 P C 0.000 177.314 177.300 0.023 0.000 1.155 1 P CA 0.000 63.128 63.100 0.047 0.000 0.800 1 P CB 0.000 31.755 31.700 0.091 0.000 0.726 2 Q N 3.218 123.030 119.800 0.021 0.000 2.288 2 Q HA 0.144 4.486 4.340 0.003 0.000 0.254 2 Q C -1.173 174.842 176.000 0.025 0.000 0.932 2 Q CA -0.561 55.251 55.803 0.014 0.000 0.902 2 Q CB 1.026 29.773 28.738 0.016 0.000 1.203 2 Q HN 0.024 8.309 8.270 0.025 0.000 0.415 3 V N 6.814 126.742 119.914 0.023 0.000 2.501 3 V HA 0.207 4.351 4.120 0.039 0.000 0.277 3 V C -0.832 175.288 176.094 0.043 0.000 1.004 3 V CA 0.265 62.585 62.300 0.033 0.000 0.862 3 V CB 0.650 32.488 31.823 0.026 0.000 1.035 3 V HN 0.379 8.577 8.190 0.012 0.000 0.448 4 T N 5.044 119.641 114.554 0.072 0.000 3.391 4 T HA 0.069 4.463 4.350 0.073 0.000 0.233 4 T C 0.662 175.459 174.700 0.161 0.000 0.960 4 T CA -0.733 61.435 62.100 0.114 0.000 1.342 4 T CB 0.740 69.710 68.868 0.170 0.000 1.124 4 T HN 0.156 8.440 8.240 0.073 0.000 0.396 5 L N -1.524 119.809 121.223 0.184 0.000 3.948 5 L HA -0.303 4.126 4.340 0.148 0.000 0.453 5 L C -0.782 176.253 176.870 0.276 0.000 1.137 5 L CA 0.475 55.421 54.840 0.175 0.000 0.881 5 L CB -1.002 41.118 42.059 0.101 0.000 1.797 5 L HN -0.203 8.124 8.230 0.161 0.000 0.957 6 W N -3.684 117.624 121.300 0.013 0.000 8.176 6 W HA -0.441 4.231 4.660 0.019 0.000 0.418 6 W C -0.264 176.262 176.519 0.012 0.000 1.650 6 W CA 1.001 58.355 57.345 0.015 0.000 1.299 6 W CB -1.942 27.526 29.460 0.013 0.000 2.872 6 W HN 0.193 8.748 8.180 0.661 0.022 1.743 7 Q N -2.578 117.307 119.800 0.143 0.000 2.833 7 Q HA 0.252 4.638 4.340 0.076 0.000 0.340 7 Q C -1.574 174.450 176.000 0.041 0.000 0.800 7 Q CA -1.802 54.052 55.803 0.085 0.000 0.821 7 Q CB 3.490 32.282 28.738 0.090 0.000 1.340 7 Q HN -0.626 7.708 8.270 0.120 0.009 0.515 8 R N 0.733 121.251 120.500 0.031 0.000 2.351 8 R HA 0.115 4.460 4.340 0.008 0.000 0.318 8 R C -1.317 174.996 176.300 0.020 0.000 1.055 8 R CA -1.434 54.676 56.100 0.017 0.000 0.968 8 R CB -0.745 29.563 30.300 0.012 0.000 0.974 8 R HN 0.220 8.511 8.270 0.035 0.000 0.439 9 P HA 0.067 4.502 4.420 0.025 0.000 0.244 9 P C -1.696 175.613 177.300 0.014 0.000 1.769 9 P CA -0.689 62.422 63.100 0.018 0.000 1.102 9 P CB -0.878 30.830 31.700 0.014 0.000 1.937 10 L N 3.523 124.754 121.223 0.014 0.000 2.395 10 L HA 0.602 5.190 4.340 0.008 -0.243 0.269 10 L C 0.329 177.205 176.870 0.010 0.000 1.133 10 L CA -0.489 54.357 54.840 0.010 0.000 0.812 10 L CB 1.904 43.967 42.059 0.008 0.000 1.125 10 L HN -0.357 7.851 8.230 0.017 0.032 0.452 11 V N -1.446 118.473 119.914 0.008 0.000 2.638 11 V HA 0.450 4.575 4.120 0.009 0.000 0.306 11 V C -0.848 175.247 176.094 0.002 0.000 1.052 11 V CA -2.749 59.556 62.300 0.009 0.000 0.885 11 V CB 3.083 34.915 31.823 0.016 0.000 0.999 11 V HN 0.466 8.660 8.190 0.006 0.000 0.424 12 T N 8.839 123.391 114.554 -0.003 0.000 2.771 12 T HA -0.050 4.440 4.350 -0.009 -0.145 0.277 12 T C 0.451 175.146 174.700 -0.010 0.000 0.919 12 T CA 1.342 63.436 62.100 -0.009 0.000 1.163 12 T CB -1.219 67.640 68.868 -0.015 0.000 0.876 12 T HN 0.403 8.641 8.240 -0.004 0.000 0.545 13 I N 2.015 122.580 120.570 -0.009 0.000 2.577 13 I HA 0.475 4.806 4.170 -0.003 -0.163 0.300 13 I C -1.334 174.774 176.117 -0.016 0.000 0.990 13 I CA -1.585 59.710 61.300 -0.008 0.000 1.283 13 I CB 2.392 40.388 38.000 -0.007 0.000 1.411 13 I HN -0.077 8.128 8.210 -0.009 0.000 0.515 14 K N 5.248 125.639 120.400 -0.016 0.000 2.530 14 K HA 0.730 5.305 4.320 -0.026 -0.270 0.230 14 K C -1.014 175.570 176.600 -0.028 0.000 1.002 14 K CA -1.552 54.722 56.287 -0.023 0.000 1.014 14 K CB 1.232 33.720 32.500 -0.020 0.000 1.286 14 K HN 0.226 8.495 8.250 -0.010 -0.025 0.480 15 I N 3.946 124.492 120.570 -0.040 0.000 2.693 15 I HA 0.240 4.523 4.170 -0.050 -0.143 0.303 15 I C 0.174 176.243 176.117 -0.080 0.000 1.025 15 I CA -1.531 59.734 61.300 -0.058 0.000 1.086 15 I CB 3.802 41.763 38.000 -0.065 0.000 1.268 15 I HN -0.424 7.762 8.210 -0.040 0.000 0.440 16 G N 5.227 113.966 108.800 -0.101 0.000 2.412 16 G HA2 -0.317 3.577 3.960 -0.110 0.000 0.297 16 G HA3 -0.317 3.727 3.960 -0.150 -0.173 0.297 16 G C 0.502 175.358 174.900 -0.074 0.000 0.965 16 G CA 0.609 45.641 45.100 -0.113 0.000 1.134 16 G HN 0.495 8.724 8.290 -0.101 0.000 0.511 17 G N -3.110 105.658 108.800 -0.053 0.000 2.395 17 G HA2 -0.388 3.553 3.960 -0.032 0.000 0.300 17 G HA3 -0.388 3.551 3.960 -0.035 0.000 0.300 17 G C -0.720 174.157 174.900 -0.039 0.000 0.998 17 G CA 0.532 45.608 45.100 -0.039 0.000 1.046 17 G HN 0.365 8.625 8.290 -0.050 0.000 0.513 18 Q N -2.640 117.135 119.800 -0.042 0.000 2.553 18 Q HA 0.224 4.544 4.340 -0.033 0.000 0.293 18 Q C -2.024 173.956 176.000 -0.033 0.000 1.038 18 Q CA -1.428 54.352 55.803 -0.039 0.000 0.777 18 Q CB 4.697 33.406 28.738 -0.048 0.000 1.487 18 Q HN -0.277 7.882 8.270 -0.045 0.085 0.426 19 L N -0.113 121.092 121.223 -0.029 0.000 2.438 19 L HA 0.975 5.564 4.340 -0.025 -0.264 0.270 19 L C -0.705 176.152 176.870 -0.022 0.000 0.972 19 L CA -0.988 53.837 54.840 -0.024 0.000 0.831 19 L CB 3.330 45.376 42.059 -0.022 0.000 1.273 19 L HN 0.208 8.421 8.230 -0.028 0.000 0.405 20 K N 1.585 121.973 120.400 -0.020 0.000 2.548 20 K HA 0.378 4.689 4.320 -0.016 0.000 0.282 20 K C -2.146 174.446 176.600 -0.013 0.000 1.006 20 K CA -1.918 54.358 56.287 -0.017 0.000 0.892 20 K CB 4.576 37.065 32.500 -0.020 0.000 1.499 20 K HN -0.019 8.219 8.250 -0.020 0.000 0.433 21 E N -0.397 119.798 120.200 -0.010 0.000 2.316 21 E HA -0.063 4.284 4.350 -0.006 0.000 0.275 21 E C -1.318 175.279 176.600 -0.006 0.000 1.029 21 E CA 0.165 56.561 56.400 -0.006 0.000 0.871 21 E CB 0.920 30.617 29.700 -0.004 0.000 1.022 21 E HN 0.354 8.708 8.360 -0.010 0.000 0.418 22 A N 3.953 126.771 122.820 -0.003 0.000 2.318 22 A HA 0.479 4.931 4.320 -0.004 -0.135 0.317 22 A C -2.124 175.460 177.584 0.001 0.000 1.159 22 A CA -1.760 50.276 52.037 -0.002 0.000 0.799 22 A CB 2.506 21.506 19.000 -0.000 0.000 1.194 22 A HN 0.142 8.291 8.150 -0.001 0.000 0.479 23 L N 4.692 125.914 121.223 -0.001 0.000 2.363 23 L HA 0.175 4.516 4.340 0.002 0.000 0.286 23 L C -1.010 175.860 176.870 0.001 0.000 1.106 23 L CA -1.229 53.611 54.840 -0.000 0.000 0.859 23 L CB 0.732 42.789 42.059 -0.003 0.000 1.223 23 L HN 0.114 8.342 8.230 -0.003 0.000 0.446 24 L N 8.017 129.241 121.223 0.003 0.000 2.894 24 L HA -0.228 4.115 4.340 0.004 0.000 0.286 24 L C -0.653 176.218 176.870 0.001 0.000 1.077 24 L CA 0.905 55.747 54.840 0.003 0.000 1.070 24 L CB -0.717 41.344 42.059 0.004 0.000 1.470 24 L HN -0.219 8.014 8.230 0.005 0.000 0.452 25 D N 7.080 127.481 120.400 0.000 0.000 2.639 25 D HA 0.219 4.857 4.640 -0.003 0.000 0.233 25 D C 0.224 176.524 176.300 0.001 0.000 1.161 25 D CA -2.021 51.978 54.000 -0.002 0.000 1.003 25 D CB -0.318 40.480 40.800 -0.004 0.000 1.034 25 D HN -0.146 8.217 8.370 0.001 0.007 0.514 26 T N 3.364 117.920 114.554 0.004 0.000 2.977 26 T HA -0.218 4.135 4.350 0.006 0.000 0.271 26 T C 0.954 175.660 174.700 0.009 0.000 1.105 26 T CA 3.044 65.148 62.100 0.008 0.000 1.116 26 T CB -0.222 68.654 68.868 0.013 0.000 0.878 26 T HN -0.393 7.810 8.240 0.003 0.039 0.509 27 G N 0.043 108.845 108.800 0.004 0.000 2.394 27 G HA2 -0.112 3.850 3.960 0.004 0.000 0.215 27 G HA3 -0.112 3.844 3.960 -0.006 0.000 0.215 27 G C -0.728 174.170 174.900 -0.004 0.000 1.165 27 G CA -0.075 45.025 45.100 -0.001 0.000 0.784 27 G HN -0.326 7.901 8.290 0.001 0.063 0.535 28 A N 0.206 123.023 122.820 -0.005 0.000 2.346 28 A HA 0.012 4.325 4.320 -0.011 0.000 0.252 28 A C -0.133 177.451 177.584 0.001 0.000 1.089 28 A CA -0.233 51.800 52.037 -0.006 0.000 0.797 28 A CB 1.213 20.209 19.000 -0.006 0.000 1.047 28 A HN -0.638 7.531 8.150 -0.005 -0.022 0.494 29 D N -0.950 119.452 120.400 0.003 0.000 2.367 29 D HA 0.040 4.684 4.640 0.008 0.000 0.207 29 D C -0.876 175.431 176.300 0.012 0.000 1.034 29 D CA 1.492 55.497 54.000 0.008 0.000 0.861 29 D CB 0.897 41.702 40.800 0.009 0.000 0.943 29 D HN 0.247 8.618 8.370 0.001 0.000 0.515 30 D N -2.662 117.745 120.400 0.012 0.000 2.732 30 D HA 0.232 5.006 4.640 0.020 -0.122 0.292 30 D C -1.728 174.582 176.300 0.016 0.000 1.135 30 D CA -0.561 53.450 54.000 0.018 0.000 1.071 30 D CB 3.648 44.462 40.800 0.024 0.000 1.457 30 D HN -0.665 7.665 8.370 0.008 0.045 0.547 31 T N 4.191 118.758 114.554 0.022 0.000 3.145 31 T HA 0.250 4.810 4.350 0.013 -0.203 0.348 31 T C -0.550 174.162 174.700 0.020 0.000 1.299 31 T CA -0.351 61.761 62.100 0.019 0.000 1.037 31 T CB -0.796 68.084 68.868 0.021 0.000 1.122 31 T HN -0.073 8.135 8.240 0.029 0.049 0.600 32 V N 6.034 125.956 119.914 0.013 0.000 3.376 32 V HA -0.155 4.154 4.120 0.019 -0.177 0.303 32 V C -1.331 174.766 176.094 0.006 0.000 1.100 32 V CA -0.233 62.074 62.300 0.011 0.000 1.126 32 V CB 1.039 32.863 31.823 0.002 0.000 1.085 32 V HN -0.055 8.140 8.190 0.008 0.000 0.480 33 L N 0.373 121.597 121.223 0.001 0.000 2.751 33 L HA 0.224 4.623 4.340 -0.009 -0.064 0.261 33 L C -2.156 174.704 176.870 -0.015 0.000 0.927 33 L CA -0.415 54.421 54.840 -0.008 0.000 0.968 33 L CB 4.437 46.490 42.059 -0.009 0.000 1.432 33 L HN 0.328 8.559 8.230 0.002 0.000 0.439 34 E N 4.256 124.445 120.200 -0.018 0.000 2.521 34 E HA -0.228 4.391 4.350 -0.019 -0.280 0.270 34 E C -0.253 176.329 176.600 -0.030 0.000 1.082 34 E CA 0.667 57.054 56.400 -0.021 0.000 0.997 34 E CB 0.369 30.058 29.700 -0.019 0.000 0.990 34 E HN -0.166 8.257 8.360 -0.015 -0.072 0.458 35 E N 1.677 121.857 120.200 -0.033 0.000 2.604 35 E HA -0.319 3.997 4.350 -0.056 0.000 0.267 35 E C -1.145 175.425 176.600 -0.049 0.000 0.970 35 E CA 2.089 58.461 56.400 -0.046 0.000 0.956 35 E CB 0.649 30.325 29.700 -0.040 0.000 0.939 35 E HN -0.194 8.149 8.360 -0.028 0.000 0.465 36 M N 0.251 119.811 119.600 -0.066 0.000 3.502 36 M HA 0.271 4.718 4.480 -0.055 0.000 0.310 36 M C -1.699 174.549 176.300 -0.087 0.000 1.458 36 M CA -0.837 54.421 55.300 -0.071 0.000 0.782 36 M CB 3.376 35.928 32.600 -0.080 0.000 1.942 36 M HN -0.328 7.915 8.290 -0.078 0.000 0.438 37 S N 1.602 117.246 115.700 -0.094 0.000 2.543 37 S HA 0.273 4.697 4.470 -0.077 0.000 0.299 37 S C -1.615 172.893 174.600 -0.153 0.000 1.125 37 S CA -0.643 57.500 58.200 -0.094 0.000 1.098 37 S CB -1.197 61.964 63.200 -0.065 0.000 1.063 37 S HN 0.165 8.548 8.310 -0.088 -0.126 0.493 38 L N 6.162 127.257 121.223 -0.212 0.000 2.381 38 L HA 0.463 4.604 4.340 -0.332 0.000 0.268 38 L C -2.245 174.504 176.870 -0.202 0.000 0.997 38 L CA -3.513 51.093 54.840 -0.390 0.000 0.818 38 L CB 3.404 44.897 42.059 -0.942 0.000 1.310 38 L HN -0.369 7.761 8.230 -0.167 0.000 0.416 39 P HA 0.179 4.660 4.420 0.103 0.000 0.276 39 P C -0.642 176.886 177.300 0.380 0.000 1.252 39 P CA -0.909 62.251 63.100 0.099 0.000 0.802 39 P CB 1.613 33.354 31.700 0.069 0.000 1.035 40 G N -2.170 106.890 108.800 0.434 0.000 2.379 40 G HA2 -0.180 4.495 3.960 1.191 0.000 0.287 40 G HA3 -0.180 4.008 3.960 0.380 0.000 0.287 40 G C -0.567 174.686 174.900 0.588 0.000 1.422 40 G CA -0.145 45.345 45.100 0.651 0.000 1.081 40 G HN 0.121 8.583 8.290 0.288 0.000 0.569 41 R N -2.725 117.882 120.500 0.179 0.000 3.281 41 R HA -0.131 4.175 4.340 -0.057 0.000 0.271 41 R C -1.329 175.056 176.300 0.141 0.000 1.099 41 R CA 0.511 56.666 56.100 0.092 0.000 0.732 41 R CB -0.892 29.514 30.300 0.176 0.000 1.269 41 R HN 0.281 8.510 8.270 -0.070 0.000 0.412 42 W N -6.286 114.946 121.300 -0.112 0.000 3.274 42 W HA 0.422 4.940 4.660 -0.237 0.000 0.353 42 W C -1.888 174.488 176.519 -0.237 0.000 1.147 42 W CA -1.884 55.256 57.345 -0.341 0.000 1.054 42 W CB 0.864 29.660 29.460 -1.106 0.000 1.510 42 W HN -0.585 7.053 8.180 -0.903 0.000 0.602 43 K N -0.339 120.136 120.400 0.126 0.000 2.427 43 K HA 0.514 4.692 4.320 -0.238 0.000 0.252 43 K C -2.610 174.180 176.600 0.317 0.000 0.931 43 K CA -3.247 53.053 56.287 0.022 0.000 0.793 43 K CB 3.051 35.549 32.500 -0.004 0.000 1.211 43 K HN -0.106 8.276 8.250 0.220 0.000 0.426 44 P HA 0.234 4.973 4.420 0.531 0.000 0.280 44 P C -1.048 176.344 177.300 0.153 0.000 1.244 44 P CA -0.650 62.658 63.100 0.346 0.000 0.784 44 P CB 0.553 32.407 31.700 0.257 0.000 0.913 45 K N 2.102 122.576 120.400 0.124 0.000 2.454 45 K HA 0.357 4.719 4.320 0.070 0.000 0.279 45 K C -2.125 174.520 176.600 0.076 0.000 1.020 45 K CA -0.792 55.543 56.287 0.080 0.000 0.850 45 K CB 2.960 35.501 32.500 0.068 0.000 1.529 45 K HN 0.555 8.883 8.250 0.130 0.000 0.390 46 M N -0.955 118.694 119.600 0.082 0.000 2.322 46 M HA 0.475 5.146 4.480 0.091 -0.136 0.285 46 M C -1.436 174.947 176.300 0.139 0.000 1.119 46 M CA -0.547 54.819 55.300 0.108 0.000 0.953 46 M CB 3.791 36.464 32.600 0.121 0.000 1.701 46 M HN 0.000 8.338 8.290 0.080 0.000 0.479 47 I N -1.616 119.023 120.570 0.114 0.000 2.488 47 I HA 0.467 4.692 4.170 0.091 0.000 0.299 47 I C -1.647 174.489 176.117 0.033 0.000 0.984 47 I CA -1.686 59.659 61.300 0.075 0.000 1.250 47 I CB 2.268 40.277 38.000 0.014 0.000 1.389 47 I HN 0.410 8.675 8.210 0.092 0.000 0.488 48 G N 2.222 110.959 108.800 -0.105 0.000 2.671 48 G HA2 0.320 3.713 3.960 -1.182 0.000 0.318 48 G HA3 0.320 3.520 3.960 -1.267 0.000 0.318 48 G C -1.464 173.083 174.900 -0.589 0.000 1.250 48 G CA -0.686 43.900 45.100 -0.855 0.000 1.028 48 G HN 0.122 8.399 8.290 -0.023 0.000 0.501 49 G N 3.072 111.583 108.800 -0.482 0.000 3.392 49 G HA2 0.279 4.096 3.960 -0.237 0.000 0.185 49 G HA3 0.279 4.127 3.960 -0.186 0.000 0.185 49 G C -0.927 173.826 174.900 -0.246 0.000 1.206 49 G CA -0.549 44.387 45.100 -0.273 0.000 0.776 49 G HN -0.237 7.757 8.290 -0.493 0.000 0.697 50 I N 2.497 122.975 120.570 -0.153 0.000 2.396 50 I HA -0.095 4.011 4.170 -0.106 0.000 0.289 50 I C 0.803 176.862 176.117 -0.096 0.000 1.056 50 I CA 0.732 61.967 61.300 -0.108 0.000 1.365 50 I CB -0.343 37.615 38.000 -0.071 0.000 1.407 50 I HN 0.125 8.259 8.210 -0.127 0.000 0.509 51 G N 8.306 117.057 108.800 -0.081 0.000 2.611 51 G HA2 -0.202 3.744 3.960 -0.023 0.000 0.208 51 G HA3 -0.202 3.736 3.960 -0.037 0.000 0.208 51 G C -0.678 174.204 174.900 -0.031 0.000 1.201 51 G CA -0.496 44.578 45.100 -0.043 0.000 0.739 51 G HN 0.632 8.874 8.290 -0.081 0.000 0.528 52 G N -1.517 107.232 108.800 -0.085 0.000 2.428 52 G HA2 0.118 4.120 3.960 0.071 0.000 0.305 52 G HA3 0.118 4.151 3.960 0.122 0.000 0.305 52 G C -3.068 171.733 174.900 -0.165 0.000 1.260 52 G CA -0.025 45.079 45.100 0.006 0.000 0.853 52 G HN -0.813 7.332 8.290 -0.138 0.063 0.480 53 F N -0.251 119.701 119.950 0.003 0.000 2.411 53 F HA 0.761 5.488 4.527 0.004 -0.198 0.352 53 F C 0.346 176.148 175.800 0.004 0.000 1.123 53 F CA -1.783 56.220 58.000 0.004 0.000 1.044 53 F CB 1.370 40.373 39.000 0.005 0.000 1.135 53 F HN -0.077 8.605 8.300 0.637 0.000 0.461 54 I N -0.924 119.719 120.570 0.122 0.000 2.783 54 I HA 0.396 4.615 4.170 0.082 0.000 0.312 54 I C -1.538 174.628 176.117 0.081 0.000 0.988 54 I CA -2.021 59.326 61.300 0.079 0.000 1.182 54 I CB 2.573 40.591 38.000 0.030 0.000 1.368 54 I HN 0.406 8.655 8.210 0.065 0.000 0.511 55 K N 3.110 123.543 120.400 0.056 0.000 2.185 55 K HA 0.377 4.864 4.320 0.065 -0.128 0.269 55 K C -0.730 175.880 176.600 0.018 0.000 0.987 55 K CA -0.372 55.944 56.287 0.048 0.000 0.865 55 K CB 1.035 33.561 32.500 0.044 0.000 1.090 55 K HN 0.070 8.347 8.250 0.045 0.000 0.450 56 V N -2.614 117.308 119.914 0.014 0.000 3.167 56 V HA 0.716 4.921 4.120 -0.052 -0.116 0.310 56 V C -1.534 174.525 176.094 -0.058 0.000 1.207 56 V CA -3.746 58.538 62.300 -0.026 0.000 1.059 56 V CB 4.207 36.028 31.823 -0.004 0.000 1.079 56 V HN 0.444 8.548 8.190 0.037 0.108 0.446 57 R N -1.432 118.977 120.500 -0.151 0.000 2.320 57 R HA 0.380 4.832 4.340 -0.053 -0.143 0.319 57 R C -0.375 175.821 176.300 -0.173 0.000 0.969 57 R CA -1.795 54.138 56.100 -0.278 0.000 0.857 57 R CB 0.498 30.195 30.300 -1.005 0.000 1.160 57 R HN 0.042 8.234 8.270 -0.125 0.003 0.491 58 Q N 6.387 126.173 119.800 -0.025 0.000 2.320 58 Q HA -0.207 4.156 4.340 0.039 0.000 0.262 58 Q C -1.085 174.907 176.000 -0.013 0.000 1.225 58 Q CA 0.117 55.929 55.803 0.014 0.000 0.916 58 Q CB -0.037 28.728 28.738 0.046 0.000 1.417 58 Q HN 0.191 8.495 8.270 0.057 0.000 0.462 59 Y N 9.331 129.685 120.300 0.089 0.000 2.650 59 Y HA 0.046 4.709 4.550 0.188 0.000 0.343 59 Y C -1.016 174.931 175.900 0.077 0.000 1.078 59 Y CA -0.463 57.699 58.100 0.103 0.000 1.356 59 Y CB -0.245 38.235 38.460 0.033 0.000 1.204 59 Y HN 0.065 8.349 8.280 0.184 0.106 0.508 60 D N 5.313 125.838 120.400 0.208 0.000 2.351 60 D HA -0.027 4.684 4.640 0.118 0.000 0.251 60 D C -0.943 175.440 176.300 0.139 0.000 1.137 60 D CA 1.286 55.369 54.000 0.138 0.000 0.879 60 D CB 0.755 41.611 40.800 0.093 0.000 1.181 60 D HN -0.063 8.415 8.370 0.180 0.000 0.448 61 Q N -2.422 117.439 119.800 0.102 0.000 2.367 61 Q HA -0.420 3.955 4.340 0.059 0.000 0.292 61 Q C -1.654 174.391 176.000 0.075 0.000 1.368 61 Q CA 0.517 56.367 55.803 0.079 0.000 0.683 61 Q CB -1.610 27.174 28.738 0.077 0.000 1.061 61 Q HN 0.563 8.887 8.270 0.089 0.000 0.362 62 I N 0.343 120.950 120.570 0.061 0.000 2.382 62 I HA 0.083 4.259 4.170 0.011 0.000 0.285 62 I C -1.253 174.871 176.117 0.011 0.000 1.007 62 I CA -2.386 58.928 61.300 0.024 0.000 1.142 62 I CB 1.084 39.092 38.000 0.014 0.000 1.289 62 I HN 0.108 8.330 8.210 0.063 0.025 0.453 63 L N 9.137 130.362 121.223 0.002 0.000 2.574 63 L HA -0.005 4.342 4.340 0.012 0.000 0.281 63 L C -1.671 175.197 176.870 -0.003 0.000 1.212 63 L CA 0.136 54.978 54.840 0.004 0.000 1.082 63 L CB -1.349 40.711 42.059 0.002 0.000 1.362 63 L HN 0.595 8.824 8.230 -0.002 0.000 0.451 64 I N 7.035 127.607 120.570 0.004 0.000 2.325 64 I HA 0.107 4.436 4.170 -0.010 -0.165 0.291 64 I C -1.608 174.515 176.117 0.010 0.000 1.019 64 I CA -1.562 59.738 61.300 0.000 0.000 1.302 64 I CB 1.163 39.165 38.000 0.003 0.000 1.401 64 I HN 0.020 8.150 8.210 0.011 0.087 0.485 65 E N 10.293 130.495 120.200 0.005 0.000 2.044 65 E HA 0.238 4.805 4.350 0.029 -0.200 0.282 65 E C -1.043 175.564 176.600 0.013 0.000 1.031 65 E CA -1.103 55.304 56.400 0.012 0.000 0.824 65 E CB 1.082 30.779 29.700 -0.005 0.000 1.076 65 E HN -0.281 8.021 8.360 -0.005 0.055 0.395 66 I N 6.957 127.550 120.570 0.038 0.000 2.362 66 I HA 0.132 4.473 4.170 0.018 -0.160 0.289 66 I C -0.093 176.061 176.117 0.062 0.000 0.994 66 I CA -0.104 61.220 61.300 0.039 0.000 1.158 66 I CB 2.189 40.216 38.000 0.044 0.000 1.315 66 I HN -0.088 8.158 8.210 0.061 0.000 0.451 67 C N 8.271 127.582 119.300 0.018 0.000 4.484 67 C HA -0.258 4.187 4.460 -0.025 0.000 0.308 67 C C 0.438 175.299 174.990 -0.215 0.000 1.291 67 C CA 1.134 60.148 59.018 -0.007 0.000 2.078 67 C CB -0.819 27.006 27.740 0.142 0.000 1.257 67 C HN 0.971 9.203 8.230 0.004 0.000 0.736 68 G N -1.049 107.632 108.800 -0.197 0.000 2.361 68 G HA2 -0.404 3.602 3.960 -0.167 0.000 0.294 68 G HA3 -0.404 3.353 3.960 -0.337 0.000 0.294 68 G C -1.652 172.971 174.900 -0.462 0.000 1.004 68 G CA 0.894 45.817 45.100 -0.294 0.000 0.870 68 G HN 0.236 8.462 8.290 -0.106 0.000 0.510 69 H N -1.999 117.068 119.070 -0.004 0.000 2.609 69 H HA 0.158 4.712 4.556 -0.003 0.000 0.344 69 H C -1.441 173.885 175.328 -0.004 0.000 1.040 69 H CA -1.485 54.561 56.048 -0.004 0.000 1.216 69 H CB 2.744 32.503 29.762 -0.004 0.000 1.529 69 H HN -0.965 7.168 8.280 -0.038 0.125 0.519 70 K N 4.728 125.203 120.400 0.124 0.000 2.448 70 K HA -0.240 4.107 4.320 0.045 0.000 0.278 70 K C -1.416 175.220 176.600 0.060 0.000 1.009 70 K CA 1.143 57.469 56.287 0.065 0.000 0.995 70 K CB 0.543 33.072 32.500 0.047 0.000 0.917 70 K HN 0.505 8.840 8.250 0.141 0.000 0.481 71 A N 3.808 126.653 122.820 0.041 0.000 2.604 71 A HA 0.253 4.590 4.320 0.027 0.000 0.285 71 A C -1.907 175.691 177.584 0.024 0.000 1.095 71 A CA -0.572 51.484 52.037 0.032 0.000 0.842 71 A CB 2.116 21.138 19.000 0.036 0.000 1.385 71 A HN -0.368 7.802 8.150 0.033 0.000 0.404 72 I N 2.841 123.425 120.570 0.023 0.000 2.720 72 I HA 0.447 4.804 4.170 0.023 -0.174 0.287 72 I C 0.297 176.431 176.117 0.028 0.000 1.090 72 I CA -1.268 60.047 61.300 0.025 0.000 1.384 72 I CB 1.209 39.224 38.000 0.026 0.000 1.420 72 I HN -0.235 8.052 8.210 0.022 -0.064 0.575 73 G N 2.960 111.782 108.800 0.036 0.000 2.430 73 G HA2 0.206 4.189 3.960 0.039 0.000 0.300 73 G HA3 0.206 4.187 3.960 0.034 0.000 0.300 73 G C -2.308 172.628 174.900 0.060 0.000 1.330 73 G CA 0.123 45.247 45.100 0.041 0.000 0.813 73 G HN -0.234 8.076 8.290 0.039 0.003 0.487 74 T N 3.822 118.412 114.554 0.061 0.000 2.747 74 T HA 0.425 5.025 4.350 0.113 -0.182 0.301 74 T C -0.420 174.330 174.700 0.084 0.000 0.952 74 T CA -0.054 62.096 62.100 0.084 0.000 0.983 74 T CB -0.446 68.462 68.868 0.068 0.000 0.930 74 T HN 0.295 8.564 8.240 0.048 0.000 0.494 75 V N 8.015 127.999 119.914 0.117 0.000 2.350 75 V HA 0.534 4.952 4.120 0.062 -0.261 0.276 75 V C -0.348 175.826 176.094 0.134 0.000 1.028 75 V CA -2.284 60.073 62.300 0.096 0.000 0.860 75 V CB -0.157 31.704 31.823 0.063 0.000 0.990 75 V HN 0.311 8.596 8.190 0.159 0.000 0.453 76 L N 9.511 130.780 121.223 0.077 0.000 2.325 76 L HA 0.111 4.637 4.340 0.056 -0.152 0.284 76 L C -0.643 176.250 176.870 0.038 0.000 1.089 76 L CA -0.167 54.705 54.840 0.054 0.000 0.836 76 L CB -0.376 41.700 42.059 0.029 0.000 1.184 76 L HN 0.215 8.370 8.230 0.055 0.108 0.444 77 V N 4.984 124.923 119.914 0.041 0.000 2.385 77 V HA 0.684 5.060 4.120 -0.004 -0.258 0.269 77 V C 0.574 176.630 176.094 -0.062 0.000 1.043 77 V CA -0.541 61.756 62.300 -0.006 0.000 0.906 77 V CB -0.382 31.452 31.823 0.018 0.000 0.995 77 V HN -0.308 7.852 8.190 0.062 0.066 0.467 78 G N 6.859 115.635 108.800 -0.040 0.000 2.870 78 G HA2 0.465 4.385 3.960 -0.055 0.000 0.299 78 G HA3 0.465 4.559 3.960 -0.022 -0.148 0.299 78 G C -2.663 172.222 174.900 -0.024 0.000 1.324 78 G CA -0.214 44.864 45.100 -0.036 0.000 0.808 78 G HN 0.086 8.360 8.290 -0.027 0.000 0.535 79 P HA 0.096 4.509 4.420 -0.012 0.000 0.235 79 P C -1.326 175.970 177.300 -0.006 0.000 1.725 79 P CA -0.964 62.131 63.100 -0.008 0.000 0.894 79 P CB -1.443 30.258 31.700 0.001 0.000 1.704 80 T N 3.061 117.609 114.554 -0.010 0.000 2.856 80 T HA 0.199 4.544 4.350 -0.009 0.000 0.292 80 T C -1.203 173.490 174.700 -0.010 0.000 0.980 80 T CA -3.407 58.687 62.100 -0.010 0.000 1.091 80 T CB 1.322 70.183 68.868 -0.011 0.000 0.936 80 T HN -0.536 7.586 8.240 -0.013 0.110 0.503 81 P HA 0.161 4.576 4.420 -0.009 0.000 0.256 81 P C -1.712 175.582 177.300 -0.009 0.000 1.335 81 P CA -0.111 62.984 63.100 -0.009 0.000 0.808 81 P CB -0.492 31.203 31.700 -0.008 0.000 1.305 82 V N -2.174 117.734 119.914 -0.010 0.000 3.225 82 V HA -0.018 4.096 4.120 -0.009 0.000 0.293 82 V C -2.020 174.068 176.094 -0.010 0.000 1.405 82 V CA -1.304 60.990 62.300 -0.010 0.000 1.038 82 V CB 4.549 36.366 31.823 -0.009 0.000 1.123 82 V HN -0.886 7.184 8.190 -0.011 0.113 0.447 83 N N 4.820 123.515 118.700 -0.009 0.000 2.602 83 N HA 0.145 4.879 4.740 -0.009 0.000 0.238 83 N C -1.406 174.101 175.510 -0.005 0.000 1.084 83 N CA -0.760 52.285 53.050 -0.008 0.000 0.952 83 N CB -0.399 38.082 38.487 -0.010 0.000 1.244 83 N HN 0.252 8.627 8.380 -0.008 0.000 0.512 84 I N 3.058 123.626 120.570 -0.004 0.000 2.416 84 I HA -0.077 4.091 4.170 -0.004 0.000 0.288 84 I C -0.651 175.467 176.117 0.002 0.000 1.051 84 I CA -0.988 60.311 61.300 -0.003 0.000 1.375 84 I CB -0.251 37.745 38.000 -0.005 0.000 1.407 84 I HN -0.418 7.727 8.210 -0.005 0.062 0.516 85 I N 7.036 127.607 120.570 0.002 0.000 2.359 85 I HA 0.203 4.377 4.170 0.008 0.000 0.284 85 I C -1.080 175.040 176.117 0.005 0.000 1.018 85 I CA -1.808 59.495 61.300 0.006 0.000 1.173 85 I CB 0.130 38.134 38.000 0.007 0.000 1.326 85 I HN -0.345 7.866 8.210 0.001 0.000 0.462 86 G N 4.992 113.796 108.800 0.007 0.000 2.543 86 G HA2 0.380 4.681 3.960 0.004 0.000 0.267 86 G HA3 0.380 4.548 3.960 0.007 -0.204 0.267 86 G C 0.471 175.376 174.900 0.007 0.000 1.406 86 G CA -0.854 44.250 45.100 0.006 0.000 1.048 86 G HN -0.338 8.037 8.290 0.010 -0.079 0.548 87 R N -0.259 120.245 120.500 0.008 0.000 2.096 87 R HA -0.297 4.046 4.340 0.004 0.000 0.235 87 R C 2.288 178.593 176.300 0.009 0.000 1.127 87 R CA 1.989 58.093 56.100 0.007 0.000 0.968 87 R CB -0.701 29.603 30.300 0.007 0.000 0.861 87 R HN -0.137 8.078 8.270 0.008 0.059 0.440 88 N N -1.110 117.598 118.700 0.013 0.000 2.242 88 N HA -0.303 4.447 4.740 0.016 0.000 0.191 88 N C 0.494 176.014 175.510 0.016 0.000 1.005 88 N CA 2.902 55.962 53.050 0.017 0.000 0.877 88 N CB -0.805 37.696 38.487 0.023 0.000 0.983 88 N HN -0.183 8.079 8.380 0.013 0.126 0.439 89 L N -3.005 118.226 121.223 0.013 0.000 2.537 89 L HA 0.198 4.546 4.340 0.015 0.000 0.224 89 L C 0.852 177.726 176.870 0.007 0.000 1.065 89 L CA 0.434 55.282 54.840 0.013 0.000 0.860 89 L CB 1.078 43.146 42.059 0.015 0.000 1.086 89 L HN -0.669 7.419 8.230 0.012 0.149 0.482 90 L N -1.994 119.231 121.223 0.004 0.000 2.549 90 L HA -0.260 4.078 4.340 -0.003 0.000 0.229 90 L C 1.591 178.456 176.870 -0.008 0.000 1.158 90 L CA 2.809 57.647 54.840 -0.003 0.000 0.842 90 L CB -0.846 41.210 42.059 -0.004 0.000 0.952 90 L HN 0.006 8.148 8.230 0.005 0.091 0.452 91 T N -5.505 109.046 114.554 -0.004 0.000 3.051 91 T HA -0.031 4.312 4.350 -0.012 0.000 0.255 91 T C 1.354 176.049 174.700 -0.009 0.000 1.085 91 T CA 1.847 63.943 62.100 -0.007 0.000 1.109 91 T CB -0.146 68.721 68.868 -0.001 0.000 0.921 91 T HN -0.026 8.141 8.240 0.001 0.074 0.488 92 Q N 0.364 120.161 119.800 -0.005 0.000 2.165 92 Q HA -0.045 4.291 4.340 -0.007 0.000 0.197 92 Q C 1.635 177.625 176.000 -0.017 0.000 0.952 92 Q CA 2.195 57.995 55.803 -0.005 0.000 0.848 92 Q CB 0.865 29.606 28.738 0.006 0.000 0.931 92 Q HN -0.393 7.713 8.270 -0.000 0.163 0.470 93 I N -8.152 112.409 120.570 -0.015 0.000 3.428 93 I HA 0.107 4.248 4.170 -0.049 0.000 0.286 93 I C 0.278 176.363 176.117 -0.053 0.000 1.287 93 I CA 0.081 61.362 61.300 -0.032 0.000 1.396 93 I CB 0.186 38.184 38.000 -0.003 0.000 1.062 93 I HN -0.545 7.661 8.210 -0.006 0.000 0.471 94 G N -0.371 108.405 108.800 -0.040 0.000 2.198 94 G HA2 -0.394 3.544 3.960 -0.037 0.000 0.257 94 G HA3 -0.394 3.533 3.960 -0.055 0.000 0.257 94 G C -0.450 174.424 174.900 -0.044 0.000 1.042 94 G CA 0.079 45.152 45.100 -0.045 0.000 0.791 94 G HN -0.070 8.105 8.290 -0.029 0.098 0.502 95 A N -1.565 121.234 122.820 -0.035 0.000 2.483 95 A HA -0.047 4.249 4.320 -0.039 0.000 0.238 95 A C -0.911 176.642 177.584 -0.051 0.000 1.070 95 A CA 1.136 53.150 52.037 -0.037 0.000 0.770 95 A CB 0.836 19.821 19.000 -0.024 0.000 1.008 95 A HN -0.528 7.501 8.150 -0.027 0.104 0.497 96 T N -1.433 113.079 114.554 -0.071 0.000 2.971 96 T HA -0.009 4.286 4.350 -0.092 0.000 0.304 96 T C -0.925 173.675 174.700 -0.166 0.000 1.038 96 T CA -0.636 61.400 62.100 -0.105 0.000 1.007 96 T CB 1.758 70.563 68.868 -0.105 0.000 1.055 96 T HN -0.069 8.130 8.240 -0.068 0.000 0.451 97 L N 5.532 126.618 121.223 -0.228 0.000 2.328 97 L HA 0.160 4.332 4.340 -0.279 0.000 0.280 97 L C -1.147 175.176 176.870 -0.910 0.000 1.111 97 L CA -0.397 54.206 54.840 -0.395 0.000 0.909 97 L CB -0.427 41.501 42.059 -0.217 0.000 1.277 97 L HN 0.288 8.410 8.230 -0.180 0.000 0.433 98 N N 4.491 122.792 118.700 -0.666 0.000 2.426 98 N HA 0.253 4.473 4.740 -0.867 0.000 0.275 98 N C -1.369 173.785 175.510 -0.593 0.000 1.019 98 N CA -0.191 52.450 53.050 -0.681 0.000 0.941 98 N CB 1.001 39.318 38.487 -0.283 0.000 1.123 98 N HN -0.228 7.912 8.380 -0.399 0.000 0.486 99 F N 0.000 119.943 119.950 -0.011 0.000 2.286 99 F HA 0.000 4.521 4.527 -0.010 0.000 0.279 99 F CA 0.000 57.991 58.000 -0.014 0.000 1.383 99 F CB 0.000 38.979 39.000 -0.035 0.000 1.145 99 F HN 0.000 7.904 8.300 -0.660 0.000 0.574