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 1y7q_1_A DATA FIRST_RESID 35 DATA SEQUENCE GSKNCPDPEL CRQSFRRFCY QEVSGPQEAL SQLRQLCRQW LQPELHTKEQ DATA SEQUENCE ILELLVMEQF LTILPEEIQA RVRHRCLMSS KEIVTLVEDF HRASKKPK 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 35 G HA2 0.000 nan 3.960 nan 0.000 0.244 35 G HA3 0.000 3.967 3.960 0.011 0.000 0.244 35 G C 0.000 174.908 174.900 0.014 0.000 0.946 35 G CA 0.000 45.108 45.100 0.013 0.000 0.502 36 S N 0.345 116.054 115.700 0.016 0.000 2.658 36 S HA 0.128 4.606 4.470 0.013 0.000 0.312 36 S C -2.253 172.356 174.600 0.014 0.000 1.006 36 S CA 0.687 58.896 58.200 0.016 0.000 0.855 36 S CB 0.327 63.539 63.200 0.020 0.000 1.053 36 S HN 0.216 8.535 8.310 0.016 0.000 0.455 37 K N 3.499 123.905 120.400 0.010 0.000 2.639 37 K HA 0.044 4.367 4.320 0.006 0.000 0.279 37 K C -1.396 175.207 176.600 0.005 0.000 0.976 37 K CA -0.372 55.919 56.287 0.006 0.000 0.861 37 K CB 0.964 33.467 32.500 0.005 0.000 1.436 37 K HN -0.092 8.163 8.250 0.010 0.000 0.400 38 N N 0.161 118.862 118.700 0.002 0.000 5.739 38 N HA -0.323 4.416 4.740 -0.001 0.000 0.380 38 N C -1.577 173.935 175.510 0.004 0.000 1.066 38 N CA 0.736 53.787 53.050 0.001 0.000 2.435 38 N CB 0.283 38.771 38.487 0.002 0.000 0.610 38 N HN 0.268 8.648 8.380 -0.000 0.000 0.684 39 C N -0.065 119.237 119.300 0.004 0.000 2.965 39 C HA 0.119 4.584 4.460 0.009 0.000 0.382 39 C C -2.566 172.428 174.990 0.007 0.000 0.998 39 C CA -1.162 57.861 59.018 0.007 0.000 1.289 39 C CB 1.530 29.274 27.740 0.008 0.000 1.592 39 C HN 0.355 8.587 8.230 0.002 0.000 0.507 40 P HA 0.200 4.624 4.420 0.006 0.000 0.274 40 P C -1.710 175.598 177.300 0.014 0.000 1.291 40 P CA 0.329 63.434 63.100 0.009 0.000 0.815 40 P CB -0.048 31.656 31.700 0.007 0.000 0.897 41 D N 2.254 122.663 120.400 0.015 0.000 2.742 41 D HA 0.132 4.789 4.640 0.028 0.000 0.262 41 D C -2.621 173.693 176.300 0.024 0.000 1.240 41 D CA -1.177 52.838 54.000 0.025 0.000 0.752 41 D CB 2.631 43.450 40.800 0.031 0.000 1.290 41 D HN -0.351 8.025 8.370 0.010 0.000 0.420 42 P HA 0.188 4.619 4.420 0.018 0.000 0.276 42 P C -1.663 175.649 177.300 0.020 0.000 1.253 42 P CA -0.133 62.992 63.100 0.042 0.000 0.766 42 P CB 0.418 32.181 31.700 0.105 0.000 0.845 43 E N -0.368 119.808 120.200 -0.039 0.000 1.691 43 E HA -0.116 4.174 4.350 -0.100 0.000 0.228 43 E C 0.434 176.974 176.600 -0.101 0.000 1.065 43 E CA 0.409 56.768 56.400 -0.070 0.000 1.388 43 E CB 0.362 30.048 29.700 -0.023 0.000 4.221 43 E HN -0.090 8.240 8.360 -0.049 0.000 0.873 44 L N 1.682 122.865 121.223 -0.066 0.000 2.023 44 L HA -0.144 4.163 4.340 -0.054 0.000 0.205 44 L C 0.571 177.400 176.870 -0.067 0.000 1.073 44 L CA 3.749 58.556 54.840 -0.055 0.000 0.745 44 L CB -0.021 42.020 42.059 -0.031 0.000 0.900 44 L HN 0.117 8.320 8.230 -0.045 0.000 0.435 45 C N -2.831 116.427 119.300 -0.070 0.000 2.419 45 C HA -0.321 4.126 4.460 -0.022 0.000 0.281 45 C C 1.807 176.715 174.990 -0.137 0.000 1.336 45 C CA 3.363 62.342 59.018 -0.064 0.000 1.770 45 C CB -1.034 26.676 27.740 -0.051 0.000 1.929 45 C HN 0.332 8.526 8.230 -0.060 0.000 0.509 46 R N 0.142 120.468 120.500 -0.290 0.000 2.064 46 R HA -0.329 3.473 4.340 -0.896 0.000 0.228 46 R C 1.639 177.730 176.300 -0.349 0.000 1.144 46 R CA 3.344 59.050 56.100 -0.655 0.000 0.932 46 R CB -0.750 29.021 30.300 -0.883 0.000 0.833 46 R HN -0.062 7.933 8.270 -0.238 0.131 0.429 47 Q N -1.960 117.705 119.800 -0.225 0.000 2.291 47 Q HA -0.223 4.033 4.340 -0.139 0.000 0.205 47 Q C 2.858 178.840 176.000 -0.029 0.000 0.970 47 Q CA 2.556 58.289 55.803 -0.116 0.000 0.876 47 Q CB -0.227 28.458 28.738 -0.088 0.000 0.935 47 Q HN -0.175 7.968 8.270 -0.212 0.000 0.455 48 S N 1.516 117.217 115.700 0.002 0.000 2.335 48 S HA -0.273 4.220 4.470 0.039 0.000 0.216 48 S C 1.971 176.655 174.600 0.141 0.000 1.032 48 S CA 3.482 61.717 58.200 0.059 0.000 1.000 48 S CB -0.109 63.120 63.200 0.049 0.000 0.928 48 S HN 0.013 8.079 8.310 -0.036 0.222 0.434 49 F N 1.995 121.925 119.950 -0.034 0.000 2.365 49 F HA -0.090 4.492 4.527 0.090 0.000 0.300 49 F C 1.483 177.325 175.800 0.070 0.000 1.090 49 F CA 1.512 59.534 58.000 0.038 0.000 1.408 49 F CB -0.034 38.979 39.000 0.022 0.000 1.060 49 F HN -0.120 8.367 8.300 0.311 0.000 0.534 50 R N 1.210 121.683 120.500 -0.045 0.000 2.115 50 R HA -0.195 3.747 4.340 -0.663 0.000 0.226 50 R C 0.466 176.661 176.300 -0.175 0.000 1.100 50 R CA 2.091 58.036 56.100 -0.258 0.000 0.980 50 R CB 0.142 30.390 30.300 -0.088 0.000 0.875 50 R HN -0.146 8.118 8.270 0.210 0.131 0.445 51 R N -2.317 118.141 120.500 -0.070 0.000 2.748 51 R HA 0.171 4.458 4.340 -0.089 0.000 0.395 51 R C 0.232 176.539 176.300 0.013 0.000 1.128 51 R CA -1.005 55.065 56.100 -0.050 0.000 1.042 51 R CB -0.399 29.880 30.300 -0.035 0.000 1.392 51 R HN -0.582 7.554 8.270 -0.018 0.123 0.582 52 F N 2.581 122.473 119.950 -0.096 0.000 2.095 52 F HA -0.256 4.260 4.527 -0.019 0.000 0.298 52 F C 0.526 176.320 175.800 -0.009 0.000 1.104 52 F CA 0.677 58.652 58.000 -0.042 0.000 1.232 52 F CB 0.308 39.276 39.000 -0.053 0.000 0.987 52 F HN -0.832 7.462 8.300 0.087 0.057 0.475 53 C N -2.039 116.796 119.300 -0.774 0.000 0.623 53 C HA -0.289 3.801 4.460 -0.617 0.000 0.099 53 C C -1.714 172.515 174.990 -1.270 0.000 0.315 53 C CA -0.472 58.085 59.018 -0.768 0.000 1.710 53 C CB 1.075 28.635 27.740 -0.300 0.000 2.973 53 C HN -0.227 7.672 8.230 -0.552 0.000 0.988 54 Y N 4.926 124.572 120.300 -1.091 0.000 2.921 54 Y HA -0.418 3.815 4.550 -0.529 0.000 0.366 54 Y C -0.804 174.988 175.900 -0.181 0.000 1.280 54 Y CA 1.926 59.682 58.100 -0.574 0.000 1.630 54 Y CB -0.276 38.046 38.460 -0.230 0.000 1.151 54 Y HN 0.285 8.280 8.280 -0.475 0.000 0.552 55 Q N 4.308 124.244 119.800 0.226 0.000 1.506 55 Q HA -0.142 4.233 4.340 0.058 0.000 0.144 55 Q C -0.007 176.127 176.000 0.223 0.000 0.496 55 Q CA 0.658 56.586 55.803 0.208 0.000 0.833 55 Q CB 0.489 29.340 28.738 0.188 0.000 0.873 55 Q HN 0.313 8.956 8.270 0.623 0.000 0.178 56 E N 0.087 120.479 120.200 0.320 0.000 2.170 56 E HA -0.256 4.111 4.350 0.029 0.000 0.229 56 E C 0.592 177.164 176.600 -0.046 0.000 1.074 56 E CA 2.295 58.711 56.400 0.028 0.000 0.930 56 E CB 0.433 30.019 29.700 -0.191 0.000 0.806 56 E HN 0.228 8.923 8.360 0.558 0.000 0.478 57 V N -6.258 113.603 119.914 -0.089 0.000 2.439 57 V HA 0.078 4.142 4.120 -0.092 0.000 0.282 57 V C -0.435 175.576 176.094 -0.139 0.000 1.039 57 V CA -0.671 61.567 62.300 -0.103 0.000 0.913 57 V CB 0.948 32.694 31.823 -0.129 0.000 0.983 57 V HN -0.570 7.544 8.190 -0.126 0.000 0.460 58 S N 3.910 119.529 115.700 -0.134 0.000 2.583 58 S HA 0.087 4.380 4.470 -0.295 0.000 0.239 58 S C -0.124 174.388 174.600 -0.147 0.000 0.966 58 S CA -0.466 57.628 58.200 -0.178 0.000 0.973 58 S CB 0.099 63.240 63.200 -0.098 0.000 0.794 58 S HN 0.508 8.763 8.310 -0.092 0.000 0.463 59 G N 0.769 109.498 108.800 -0.119 0.000 2.685 59 G HA2 0.233 4.180 3.960 -0.021 0.000 0.298 59 G HA3 0.233 4.182 3.960 -0.017 0.000 0.298 59 G C -2.339 172.577 174.900 0.026 0.000 1.277 59 G CA -2.046 43.033 45.100 -0.036 0.000 0.986 59 G HN -0.614 7.522 8.290 -0.121 0.081 0.487 60 P HA 0.063 4.623 4.420 0.234 0.000 0.207 60 P C 1.327 178.703 177.300 0.127 0.000 1.212 60 P CA 0.791 63.979 63.100 0.146 0.000 0.914 60 P CB 0.970 32.735 31.700 0.109 0.000 0.750 61 Q N -1.054 118.794 119.800 0.081 0.000 2.443 61 Q HA -0.288 4.100 4.340 0.079 0.000 0.213 61 Q C 1.695 177.731 176.000 0.061 0.000 0.982 61 Q CA 3.062 58.906 55.803 0.068 0.000 0.894 61 Q CB -0.526 28.240 28.738 0.046 0.000 0.947 61 Q HN 0.498 8.808 8.270 0.066 0.000 0.480 62 E N -1.952 118.279 120.200 0.051 0.000 2.358 62 E HA -0.178 4.177 4.350 0.008 0.000 0.195 62 E C 1.287 177.904 176.600 0.028 0.000 1.010 62 E CA 1.894 58.304 56.400 0.018 0.000 0.856 62 E CB -0.892 28.799 29.700 -0.015 0.000 0.795 62 E HN -0.153 8.162 8.360 0.054 0.078 0.504 63 A N 0.692 123.588 122.820 0.126 0.000 1.835 63 A HA -0.248 4.231 4.320 0.265 0.000 0.215 63 A C 1.530 179.205 177.584 0.152 0.000 1.199 63 A CA 3.560 55.744 52.037 0.245 0.000 0.615 63 A CB -0.530 18.720 19.000 0.417 0.000 0.838 63 A HN 0.617 8.690 8.150 0.152 0.168 0.444 64 L N -5.420 115.888 121.223 0.142 0.000 2.275 64 L HA -0.136 4.298 4.340 0.157 0.000 0.215 64 L C 2.268 179.195 176.870 0.095 0.000 1.119 64 L CA 1.687 56.604 54.840 0.129 0.000 0.790 64 L CB -2.146 39.983 42.059 0.117 0.000 0.919 64 L HN -0.008 8.309 8.230 0.144 0.000 0.443 65 S N 1.082 116.816 115.700 0.057 0.000 2.354 65 S HA -0.428 4.066 4.470 0.039 0.000 0.219 65 S C 2.236 176.844 174.600 0.013 0.000 1.035 65 S CA 3.701 61.919 58.200 0.029 0.000 1.037 65 S CB -0.419 62.785 63.200 0.007 0.000 0.956 65 S HN -0.311 7.969 8.310 0.058 0.065 0.428 66 Q N 0.713 120.487 119.800 -0.043 0.000 2.079 66 Q HA -0.242 4.067 4.340 -0.051 0.000 0.200 66 Q C 2.941 178.953 176.000 0.020 0.000 0.974 66 Q CA 2.813 58.567 55.803 -0.081 0.000 0.840 66 Q CB 0.113 28.701 28.738 -0.250 0.000 0.898 66 Q HN -0.506 7.718 8.270 -0.076 0.000 0.430 67 L N -1.906 119.361 121.223 0.073 0.000 2.131 67 L HA -0.371 4.304 4.340 0.559 0.000 0.210 67 L C 1.908 179.036 176.870 0.431 0.000 1.092 67 L CA 3.170 58.235 54.840 0.374 0.000 0.759 67 L CB -0.719 41.488 42.059 0.246 0.000 0.903 67 L HN -0.087 8.142 8.230 -0.001 0.000 0.435 68 R N -0.089 120.541 120.500 0.217 0.000 2.066 68 R HA -0.380 4.075 4.340 0.192 0.000 0.232 68 R C 2.036 178.386 176.300 0.083 0.000 1.131 68 R CA 3.327 59.517 56.100 0.149 0.000 0.955 68 R CB -0.940 29.415 30.300 0.092 0.000 0.851 68 R HN 0.496 8.617 8.270 0.148 0.238 0.432 69 Q N -0.670 119.167 119.800 0.062 0.000 2.124 69 Q HA -0.256 4.093 4.340 0.015 0.000 0.202 69 Q C 2.752 178.755 176.000 0.005 0.000 0.977 69 Q CA 3.348 59.165 55.803 0.024 0.000 0.850 69 Q CB -0.360 28.385 28.738 0.012 0.000 0.901 69 Q HN -0.451 7.777 8.270 0.064 0.080 0.429 70 L N -1.593 119.644 121.223 0.023 0.000 2.072 70 L HA -0.140 4.170 4.340 -0.051 0.000 0.205 70 L C 2.189 178.883 176.870 -0.294 0.000 1.079 70 L CA 2.743 57.537 54.840 -0.075 0.000 0.752 70 L CB -0.291 41.814 42.059 0.076 0.000 0.906 70 L HN -0.353 7.849 8.230 0.105 0.091 0.436 71 C N -1.692 117.401 119.300 -0.345 0.000 2.413 71 C HA -0.555 3.528 4.460 -0.629 0.000 0.276 71 C C 1.786 176.707 174.990 -0.115 0.000 1.236 71 C CA 3.635 62.461 59.018 -0.321 0.000 1.735 71 C CB -0.153 27.591 27.740 0.006 0.000 2.031 71 C HN 0.554 8.541 8.230 -0.082 0.193 0.474 72 R N -0.043 120.422 120.500 -0.059 0.000 2.096 72 R HA -0.353 3.956 4.340 -0.051 0.000 0.235 72 R C 2.299 178.585 176.300 -0.023 0.000 1.127 72 R CA 3.067 59.144 56.100 -0.038 0.000 0.968 72 R CB -0.266 30.024 30.300 -0.018 0.000 0.861 72 R HN 0.134 8.383 8.270 -0.035 0.000 0.440 73 Q N -3.069 116.720 119.800 -0.019 0.000 2.451 73 Q HA -0.216 4.128 4.340 0.006 0.000 0.206 73 Q C 0.662 176.698 176.000 0.060 0.000 0.947 73 Q CA 1.233 57.038 55.803 0.004 0.000 0.937 73 Q CB 0.072 28.805 28.738 -0.010 0.000 1.025 73 Q HN -0.404 7.728 8.270 -0.040 0.114 0.511 74 W N -0.857 120.319 121.300 -0.206 0.000 2.452 74 W HA -0.171 4.389 4.660 -0.167 0.000 0.313 74 W C -0.056 176.398 176.519 -0.109 0.000 1.176 74 W CA 1.886 59.108 57.345 -0.206 0.000 1.350 74 W CB 0.313 29.547 29.460 -0.377 0.000 1.148 74 W HN -0.260 7.743 8.180 0.055 0.210 0.498 75 L N -7.291 113.930 121.223 -0.003 0.000 2.349 75 L HA 0.073 4.398 4.340 -0.025 0.000 0.200 75 L C 0.244 177.099 176.870 -0.024 0.000 1.064 75 L CA -0.126 54.655 54.840 -0.098 0.000 0.821 75 L CB 0.538 42.422 42.059 -0.292 0.000 1.027 75 L HN -0.763 7.427 8.230 -0.067 0.000 0.476 76 Q N -1.991 117.788 119.800 -0.034 0.000 2.426 76 Q HA -0.288 4.034 4.340 -0.029 0.000 0.359 76 Q C -2.400 173.588 176.000 -0.021 0.000 1.381 76 Q CA -0.427 55.363 55.803 -0.021 0.000 1.060 76 Q CB -0.867 27.868 28.738 -0.005 0.000 1.253 76 Q HN -0.477 7.693 8.270 -0.053 0.068 0.363 77 P HA 0.123 4.540 4.420 -0.004 0.000 0.276 77 P C -0.715 176.570 177.300 -0.025 0.000 1.243 77 P CA 0.013 63.106 63.100 -0.011 0.000 0.768 77 P CB 0.495 32.195 31.700 0.001 0.000 0.856 78 E N 5.160 125.332 120.200 -0.046 0.000 2.481 78 E HA -0.047 4.282 4.350 -0.035 0.000 0.198 78 E C -1.200 175.371 176.600 -0.049 0.000 1.027 78 E CA 0.609 56.979 56.400 -0.050 0.000 0.900 78 E CB 0.265 29.927 29.700 -0.063 0.000 0.993 78 E HN 0.703 9.019 8.360 -0.073 0.000 0.482 79 L N -5.262 115.939 121.223 -0.037 0.000 2.683 79 L HA 0.015 4.353 4.340 -0.003 0.000 0.312 79 L C -1.163 175.744 176.870 0.063 0.000 1.110 79 L CA 0.879 55.713 54.840 -0.011 0.000 1.560 79 L CB -0.432 41.602 42.059 -0.040 0.000 2.641 79 L HN -0.559 7.601 8.230 -0.022 0.056 0.526 80 H N 2.859 121.914 119.070 -0.025 0.000 3.217 80 H HA -0.062 4.480 4.556 -0.024 0.000 0.272 80 H C 0.284 175.590 175.328 -0.037 0.000 0.929 80 H CA -0.166 55.865 56.048 -0.029 0.000 1.425 80 H CB 0.176 29.920 29.762 -0.030 0.000 1.505 80 H HN -0.185 8.097 8.280 0.003 0.000 0.542 81 T N 4.476 119.074 114.554 0.073 0.000 3.193 81 T HA -0.142 4.214 4.350 0.011 0.000 0.407 81 T C 1.524 176.208 174.700 -0.026 0.000 1.146 81 T CA 0.370 62.475 62.100 0.009 0.000 1.085 81 T CB 1.324 70.188 68.868 -0.005 0.000 1.424 81 T HN -0.101 8.186 8.240 0.079 0.000 0.521 82 K N -0.741 119.634 120.400 -0.042 0.000 2.574 82 K HA -0.198 4.082 4.320 -0.067 0.000 0.193 82 K C 1.804 178.357 176.600 -0.079 0.000 1.035 82 K CA 2.107 58.358 56.287 -0.060 0.000 0.982 82 K CB -0.716 31.753 32.500 -0.052 0.000 0.795 82 K HN 0.380 8.609 8.250 -0.034 0.000 0.491 83 E N 1.007 121.153 120.200 -0.090 0.000 2.017 83 E HA -0.399 3.893 4.350 -0.098 0.000 0.193 83 E C 1.534 178.043 176.600 -0.151 0.000 0.997 83 E CA 3.937 60.264 56.400 -0.121 0.000 0.804 83 E CB -0.820 28.794 29.700 -0.143 0.000 0.757 83 E HN 0.021 8.252 8.360 -0.077 0.082 0.448 84 Q N -1.093 118.587 119.800 -0.200 0.000 2.084 84 Q HA -0.248 3.972 4.340 -0.201 0.000 0.202 84 Q C 2.506 178.440 176.000 -0.110 0.000 0.978 84 Q CA 3.032 58.725 55.803 -0.183 0.000 0.844 84 Q CB -0.107 28.527 28.738 -0.173 0.000 0.898 84 Q HN -0.563 7.579 8.270 -0.213 0.000 0.426 85 I N -0.051 120.450 120.570 -0.114 0.000 2.163 85 I HA -0.531 3.518 4.170 -0.202 0.000 0.243 85 I C 1.848 177.884 176.117 -0.135 0.000 1.085 85 I CA 4.089 65.296 61.300 -0.156 0.000 1.347 85 I CB -0.161 37.745 38.000 -0.157 0.000 1.044 85 I HN -0.830 7.320 8.210 -0.100 0.000 0.408 86 L N -1.396 119.765 121.223 -0.104 0.000 2.013 86 L HA -0.494 3.800 4.340 -0.076 0.000 0.212 86 L C 2.332 179.162 176.870 -0.067 0.000 1.073 86 L CA 3.813 58.604 54.840 -0.081 0.000 0.753 86 L CB -0.578 41.436 42.059 -0.074 0.000 0.890 86 L HN 0.327 8.370 8.230 -0.101 0.126 0.432 87 E N -2.075 118.083 120.200 -0.071 0.000 2.409 87 E HA -0.243 4.070 4.350 -0.061 0.000 0.198 87 E C 2.551 179.155 176.600 0.006 0.000 1.024 87 E CA 2.685 59.056 56.400 -0.049 0.000 0.861 87 E CB -0.169 29.495 29.700 -0.060 0.000 0.788 87 E HN -0.422 7.814 8.360 -0.088 0.071 0.521 88 L N 0.152 121.367 121.223 -0.012 0.000 1.993 88 L HA -0.226 4.195 4.340 0.135 0.000 0.206 88 L C 1.268 178.226 176.870 0.146 0.000 1.074 88 L CA 2.991 57.859 54.840 0.047 0.000 0.746 88 L CB -0.599 41.369 42.059 -0.151 0.000 0.896 88 L HN -0.014 8.030 8.230 -0.066 0.147 0.435 89 L N -3.832 117.416 121.223 0.042 0.000 2.141 89 L HA -0.114 4.406 4.340 0.301 0.000 0.209 89 L C 3.067 180.015 176.870 0.131 0.000 1.094 89 L CA 2.718 57.637 54.840 0.131 0.000 0.763 89 L CB -1.769 40.312 42.059 0.036 0.000 0.908 89 L HN -0.373 7.813 8.230 -0.074 0.000 0.437 90 V N -0.571 119.381 119.914 0.063 0.000 2.343 90 V HA -0.527 3.619 4.120 0.044 0.000 0.247 90 V C 2.032 178.187 176.094 0.101 0.000 1.051 90 V CA 4.582 66.904 62.300 0.037 0.000 1.036 90 V CB -0.347 31.449 31.823 -0.045 0.000 0.654 90 V HN 0.214 8.410 8.190 0.022 0.008 0.451 91 M N -1.061 118.621 119.600 0.136 0.000 2.074 91 M HA -0.436 4.234 4.480 0.317 0.000 0.259 91 M C 1.719 178.180 176.300 0.269 0.000 1.079 91 M CA 3.703 59.147 55.300 0.241 0.000 1.119 91 M CB -0.699 32.023 32.600 0.204 0.000 1.297 91 M HN -0.410 7.746 8.290 0.111 0.201 0.416 92 E N -1.977 118.368 120.200 0.242 0.000 2.164 92 E HA -0.537 3.905 4.350 0.154 0.000 0.206 92 E C 2.597 179.299 176.600 0.171 0.000 1.032 92 E CA 3.624 60.146 56.400 0.203 0.000 0.832 92 E CB -0.261 29.602 29.700 0.271 0.000 0.742 92 E HN -0.357 8.167 8.360 0.274 0.000 0.460 93 Q N -2.494 117.422 119.800 0.193 0.000 2.269 93 Q HA -0.149 4.268 4.340 0.129 0.000 0.201 93 Q C 2.091 178.216 176.000 0.209 0.000 0.946 93 Q CA 1.933 57.834 55.803 0.163 0.000 0.877 93 Q CB -0.206 28.617 28.738 0.142 0.000 0.963 93 Q HN -0.325 8.063 8.270 0.207 0.005 0.472 94 F N 1.951 121.927 119.950 0.043 0.000 2.120 94 F HA -0.312 4.229 4.527 0.023 0.000 0.300 94 F C 1.431 177.237 175.800 0.011 0.000 1.095 94 F CA 2.560 60.576 58.000 0.026 0.000 1.249 94 F CB -0.154 38.862 39.000 0.027 0.000 0.995 94 F HN 0.122 8.368 8.300 0.347 0.262 0.480 95 L N -6.195 115.025 121.223 -0.005 0.000 2.249 95 L HA 0.034 4.195 4.340 -0.299 0.000 0.207 95 L C 2.016 178.851 176.870 -0.059 0.000 1.090 95 L CA 1.922 56.673 54.840 -0.148 0.000 0.802 95 L CB -1.945 40.034 42.059 -0.133 0.000 0.947 95 L HN -0.457 7.839 8.230 0.110 0.000 0.453 96 T N 0.448 115.010 114.554 0.013 0.000 2.778 96 T HA -0.312 4.038 4.350 -0.001 0.000 0.269 96 T C 1.360 176.068 174.700 0.015 0.000 1.050 96 T CA 3.948 66.059 62.100 0.019 0.000 1.137 96 T CB 0.496 69.396 68.868 0.053 0.000 0.860 96 T HN -0.433 7.771 8.240 0.056 0.070 0.468 97 I N -4.506 116.082 120.570 0.030 0.000 2.406 97 I HA -0.126 4.065 4.170 0.035 0.000 0.249 97 I C -0.112 176.002 176.117 -0.004 0.000 1.122 97 I CA 1.276 62.596 61.300 0.032 0.000 1.431 97 I CB 0.174 38.218 38.000 0.073 0.000 1.087 97 I HN -0.530 7.697 8.210 0.052 0.014 0.424 98 L N -1.297 119.892 121.223 -0.057 0.000 2.476 98 L HA -0.003 4.288 4.340 -0.082 0.000 0.264 98 L C -1.412 175.409 176.870 -0.082 0.000 1.224 98 L CA -1.381 53.397 54.840 -0.104 0.000 0.821 98 L CB -1.475 40.459 42.059 -0.208 0.000 1.101 98 L HN -0.840 7.231 8.230 -0.074 0.114 0.488 99 P HA 0.099 4.498 4.420 -0.036 0.000 0.312 99 P C 0.076 177.295 177.300 -0.135 0.000 1.307 99 P CA -1.061 61.994 63.100 -0.075 0.000 0.738 99 P CB 0.808 32.495 31.700 -0.021 0.000 1.422 100 E N -3.068 117.057 120.200 -0.126 0.000 2.511 100 E HA -0.258 4.028 4.350 -0.107 0.000 0.196 100 E C 1.823 178.305 176.600 -0.197 0.000 1.066 100 E CA 1.214 57.538 56.400 -0.126 0.000 0.871 100 E CB -0.626 29.028 29.700 -0.077 0.000 0.863 100 E HN 0.241 8.547 8.360 -0.090 0.000 0.520 101 E N 0.239 120.234 120.200 -0.342 0.000 2.038 101 E HA -0.287 3.817 4.350 -0.410 0.000 0.195 101 E C 1.837 178.259 176.600 -0.296 0.000 1.000 101 E CA 3.165 59.282 56.400 -0.473 0.000 0.803 101 E CB -0.942 28.168 29.700 -0.983 0.000 0.750 101 E HN 0.244 8.296 8.360 -0.382 0.080 0.448 102 I N -3.255 117.156 120.570 -0.265 0.000 2.361 102 I HA -0.348 3.713 4.170 -0.182 0.000 0.251 102 I C 1.283 177.320 176.117 -0.133 0.000 1.133 102 I CA 3.145 64.330 61.300 -0.192 0.000 1.413 102 I CB -1.108 36.767 38.000 -0.207 0.000 1.073 102 I HN -0.647 7.389 8.210 -0.290 0.000 0.424 103 Q N 0.154 119.879 119.800 -0.126 0.000 2.297 103 Q HA -0.248 4.048 4.340 -0.073 0.000 0.204 103 Q C 2.270 178.230 176.000 -0.067 0.000 0.962 103 Q CA 2.919 58.671 55.803 -0.085 0.000 0.879 103 Q CB -0.165 28.527 28.738 -0.076 0.000 0.947 103 Q HN 0.094 8.158 8.270 -0.149 0.116 0.462 104 A N 0.492 123.262 122.820 -0.083 0.000 1.903 104 A HA -0.135 4.170 4.320 -0.025 0.000 0.213 104 A C 2.051 179.627 177.584 -0.014 0.000 1.185 104 A CA 2.884 54.893 52.037 -0.047 0.000 0.628 104 A CB -0.667 18.292 19.000 -0.069 0.000 0.830 104 A HN 0.138 8.046 8.150 -0.124 0.168 0.446 105 R N -1.647 118.823 120.500 -0.050 0.000 2.092 105 R HA -0.201 4.132 4.340 -0.012 0.000 0.231 105 R C 2.683 178.981 176.300 -0.004 0.000 1.119 105 R CA 2.627 58.709 56.100 -0.030 0.000 0.970 105 R CB -0.200 30.062 30.300 -0.062 0.000 0.864 105 R HN -0.277 7.938 8.270 -0.092 0.000 0.440 106 V N -1.054 118.846 119.914 -0.023 0.000 2.407 106 V HA -0.254 3.861 4.120 -0.007 0.000 0.245 106 V C 1.854 177.948 176.094 -0.000 0.000 1.041 106 V CA 2.697 64.988 62.300 -0.015 0.000 1.040 106 V CB 0.254 32.057 31.823 -0.032 0.000 0.671 106 V HN 0.016 8.179 8.190 -0.046 0.000 0.455 107 R N -0.171 120.327 120.500 -0.004 0.000 2.083 107 R HA -0.366 3.957 4.340 -0.027 0.000 0.237 107 R C 1.952 178.251 176.300 -0.002 0.000 1.137 107 R CA 3.355 59.447 56.100 -0.014 0.000 0.951 107 R CB -0.157 30.129 30.300 -0.023 0.000 0.851 107 R HN -0.444 7.634 8.270 -0.014 0.184 0.434 108 H N -3.610 115.441 119.070 -0.031 0.000 2.533 108 H HA -0.013 4.531 4.556 -0.020 0.000 0.271 108 H C -0.719 174.597 175.328 -0.021 0.000 1.000 108 H CA -0.438 55.595 56.048 -0.024 0.000 1.149 108 H CB 0.315 30.063 29.762 -0.024 0.000 1.375 108 H HN -0.565 7.796 8.280 0.135 0.000 0.582 109 R N -2.845 117.717 120.500 0.103 0.000 1.282 109 R HA -0.326 4.123 4.340 0.032 -0.090 0.415 109 R C -1.546 174.783 176.300 0.048 0.000 1.333 109 R CA 1.237 57.373 56.100 0.061 0.000 1.160 109 R CB -0.998 29.338 30.300 0.060 0.000 3.395 109 R HN -0.287 7.854 8.270 0.064 0.168 0.494 110 C N -0.826 118.486 119.300 0.019 0.000 5.735 110 C HA -0.017 4.446 4.460 0.005 0.000 0.323 110 C C -0.504 174.485 174.990 -0.002 0.000 0.680 110 C CA 0.048 59.068 59.018 0.004 0.000 2.376 110 C CB 1.533 29.267 27.740 -0.010 0.000 2.077 110 C HN 0.335 8.573 8.230 0.013 0.000 0.334 111 L N 0.552 121.771 121.223 -0.007 0.000 2.489 111 L HA -0.122 4.210 4.340 -0.014 0.000 0.285 111 L C -0.646 176.226 176.870 0.003 0.000 1.259 111 L CA 1.292 56.126 54.840 -0.010 0.000 0.828 111 L CB 1.182 43.229 42.059 -0.020 0.000 1.094 111 L HN -0.553 7.672 8.230 -0.008 0.000 0.524 112 M N -4.827 114.778 119.600 0.010 0.000 1.552 112 M HA 0.175 4.666 4.480 0.019 0.000 0.256 112 M C -1.352 174.966 176.300 0.030 0.000 0.881 112 M CA -0.026 55.285 55.300 0.019 0.000 0.967 112 M CB 1.159 33.769 32.600 0.017 0.000 1.941 112 M HN 0.070 8.365 8.290 0.009 0.000 0.737 113 S N 1.615 117.335 115.700 0.033 0.000 2.532 113 S HA 0.376 4.879 4.470 0.055 0.000 0.299 113 S C 0.788 175.430 174.600 0.071 0.000 1.105 113 S CA -2.417 55.814 58.200 0.051 0.000 1.018 113 S CB 1.676 64.903 63.200 0.046 0.000 1.021 113 S HN -0.536 7.789 8.310 0.025 0.000 0.483 114 S N 9.395 125.163 115.700 0.114 0.000 2.380 114 S HA -0.440 4.124 4.470 0.157 0.000 0.229 114 S C 1.551 176.289 174.600 0.230 0.000 1.043 114 S CA 3.808 62.135 58.200 0.211 0.000 1.038 114 S CB -0.323 63.065 63.200 0.313 0.000 0.872 114 S HN 0.711 9.085 8.310 0.108 0.000 0.456 115 K N 0.788 121.291 120.400 0.172 0.000 2.103 115 K HA -0.304 4.142 4.320 0.210 0.000 0.207 115 K C 2.004 178.659 176.600 0.092 0.000 1.048 115 K CA 2.982 59.357 56.287 0.146 0.000 0.930 115 K CB -0.192 32.365 32.500 0.095 0.000 0.716 115 K HN -0.382 7.950 8.250 0.133 -0.002 0.444 116 E N -0.359 119.877 120.200 0.059 0.000 2.047 116 E HA -0.262 4.106 4.350 0.031 0.000 0.191 116 E C 2.313 178.911 176.600 -0.004 0.000 0.987 116 E CA 2.602 59.019 56.400 0.027 0.000 0.799 116 E CB -0.538 29.174 29.700 0.019 0.000 0.752 116 E HN -0.447 7.831 8.360 0.063 0.119 0.449 117 I N 0.989 121.542 120.570 -0.029 0.000 2.076 117 I HA -0.445 3.666 4.170 -0.099 0.000 0.237 117 I C 2.220 178.243 176.117 -0.156 0.000 1.059 117 I CA 4.003 65.235 61.300 -0.112 0.000 1.317 117 I CB -0.266 37.637 38.000 -0.162 0.000 1.037 117 I HN 0.116 8.251 8.210 -0.001 0.074 0.398 118 V N -0.937 118.867 119.914 -0.184 0.000 2.546 118 V HA -0.510 3.433 4.120 -0.295 0.000 0.254 118 V C 2.032 178.114 176.094 -0.020 0.000 1.076 118 V CA 3.998 66.206 62.300 -0.152 0.000 1.087 118 V CB -0.805 31.068 31.823 0.083 0.000 0.674 118 V HN 0.083 8.186 8.190 -0.145 0.000 0.470 119 T N 1.937 116.500 114.554 0.015 0.000 2.708 119 T HA -0.281 4.110 4.350 0.069 0.000 0.266 119 T C 1.961 176.686 174.700 0.041 0.000 1.037 119 T CA 4.748 66.874 62.100 0.043 0.000 1.146 119 T CB -0.216 68.677 68.868 0.041 0.000 0.865 119 T HN -0.313 7.793 8.240 0.014 0.142 0.435 120 L N 1.106 122.332 121.223 0.004 0.000 2.017 120 L HA -0.052 4.566 4.340 0.044 -0.251 0.208 120 L C 2.087 178.987 176.870 0.051 0.000 1.073 120 L CA 3.199 58.047 54.840 0.012 0.000 0.745 120 L CB -0.724 41.310 42.059 -0.042 0.000 0.894 120 L HN -0.203 7.932 8.230 -0.024 0.080 0.432 121 V N -1.711 118.181 119.914 -0.037 0.000 2.568 121 V HA -0.517 3.602 4.120 -0.001 0.000 0.253 121 V C 2.151 178.287 176.094 0.069 0.000 1.072 121 V CA 4.037 66.312 62.300 -0.041 0.000 1.084 121 V CB -1.674 30.015 31.823 -0.223 0.000 0.676 121 V HN -0.091 8.040 8.190 -0.098 0.000 0.469 122 E N 2.081 122.352 120.200 0.119 0.000 2.008 122 E HA -0.157 4.522 4.350 0.548 0.000 0.191 122 E C 1.970 178.773 176.600 0.339 0.000 0.986 122 E CA 2.920 59.510 56.400 0.317 0.000 0.807 122 E CB -0.018 29.806 29.700 0.207 0.000 0.766 122 E HN -0.102 8.155 8.360 0.068 0.144 0.450 123 D N -1.835 118.687 120.400 0.203 0.000 2.351 123 D HA -0.315 4.392 4.640 0.113 0.000 0.216 123 D C 1.270 177.684 176.300 0.190 0.000 0.968 123 D CA 2.141 56.231 54.000 0.151 0.000 0.899 123 D CB -0.771 40.093 40.800 0.106 0.000 0.907 123 D HN -0.109 8.355 8.370 0.157 0.000 0.514 124 F N 0.833 120.846 119.950 0.106 0.000 2.138 124 F HA -0.135 4.424 4.527 0.054 0.000 0.283 124 F C 0.025 175.915 175.800 0.150 0.000 1.100 124 F CA 1.955 60.007 58.000 0.087 0.000 1.189 124 F CB 1.227 40.248 39.000 0.035 0.000 1.060 124 F HN -0.695 7.736 8.300 0.398 0.108 0.492 125 H N -2.844 116.059 119.070 -0.278 0.000 2.559 125 H HA -0.182 3.914 4.556 -0.767 0.000 0.273 125 H C 1.257 176.474 175.328 -0.184 0.000 1.000 125 H CA 1.653 57.473 56.048 -0.381 0.000 1.195 125 H CB 0.339 30.059 29.762 -0.071 0.000 1.368 125 H HN 0.090 8.726 8.280 0.593 0.000 0.592 126 R N -1.304 119.154 120.500 -0.070 0.000 2.164 126 R HA 0.094 4.269 4.340 -0.275 0.000 0.198 126 R C -0.856 175.396 176.300 -0.081 0.000 1.028 126 R CA 0.293 56.302 56.100 -0.151 0.000 1.083 126 R CB 1.923 32.183 30.300 -0.067 0.000 1.026 126 R HN 0.251 8.631 8.270 0.160 -0.014 0.514 127 A N -2.027 120.778 122.820 -0.024 0.000 2.637 127 A HA 0.330 4.630 4.320 -0.034 0.000 0.258 127 A C -1.950 175.612 177.584 -0.036 0.000 1.250 127 A CA -0.913 51.114 52.037 -0.018 0.000 0.931 127 A CB 1.850 20.862 19.000 0.021 0.000 1.488 127 A HN -0.525 7.561 8.150 0.032 0.084 0.464 128 S N -1.186 114.508 115.700 -0.009 0.000 2.777 128 S HA 0.151 4.625 4.470 0.007 0.000 0.140 128 S C -1.389 173.222 174.600 0.019 0.000 1.233 128 S CA 0.074 58.272 58.200 -0.004 0.000 1.157 128 S CB -0.440 62.739 63.200 -0.034 0.000 1.600 128 S HN 0.035 8.347 8.310 0.002 0.000 0.432 129 K N 1.687 122.112 120.400 0.042 0.000 2.614 129 K HA 0.161 4.499 4.320 0.029 0.000 0.293 129 K C -1.986 174.641 176.600 0.044 0.000 1.045 129 K CA -0.884 55.423 56.287 0.035 0.000 0.880 129 K CB 2.357 34.870 32.500 0.022 0.000 1.552 129 K HN -0.065 8.223 8.250 0.064 0.000 0.404 130 K N 2.871 123.288 120.400 0.028 0.000 2.477 130 K HA -0.093 4.239 4.320 0.021 0.000 0.275 130 K C -1.559 175.057 176.600 0.026 0.000 1.054 130 K CA -0.300 55.999 56.287 0.021 0.000 1.135 130 K CB 0.074 32.578 32.500 0.007 0.000 0.854 130 K HN 0.023 8.285 8.250 0.021 0.000 0.484 131 P HA 0.093 4.539 4.420 0.044 0.000 0.274 131 P C -1.432 175.872 177.300 0.007 0.000 1.291 131 P CA -0.329 62.788 63.100 0.027 0.000 0.815 131 P CB -0.244 31.468 31.700 0.021 0.000 0.897 132 K N 0.000 120.408 120.400 0.013 0.000 2.780 132 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 132 K CA 0.000 56.290 56.287 0.005 0.000 0.838 132 K CB 0.000 32.503 32.500 0.005 0.000 1.064 132 K HN 0.000 8.264 8.250 0.024 0.000 0.543