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 1rip_1_A DATA FIRST_RESID 5 DATA SEQUENCE QRKVYVGRVV SDKMDKTITV LVETYKKHPL YGKRVKYSKK YKAHDEHNEA DATA SEQUENCE KVGDIVKIME TRPLSATKRF RLVEIVEKAV R 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 5 Q HA 0.000 4.330 4.340 -0.017 0.000 0.214 5 Q C 0.000 175.994 176.000 -0.009 0.000 1.003 5 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 5 Q CB 0.000 28.728 28.738 -0.017 0.000 1.108 6 R N 2.114 122.606 120.500 -0.013 0.000 2.107 6 R HA -0.110 4.227 4.340 -0.004 0.000 0.223 6 R C 0.263 176.563 176.300 0.001 0.000 1.138 6 R CA 1.663 57.759 56.100 -0.007 0.000 0.900 6 R CB 0.428 30.722 30.300 -0.010 0.000 0.814 6 R HN 0.396 8.655 8.270 -0.019 0.000 0.437 7 K N -4.957 115.441 120.400 -0.003 0.000 1.857 7 K HA 0.036 4.376 4.320 0.033 0.000 0.252 7 K C -1.659 174.938 176.600 -0.005 0.000 0.924 7 K CA -0.671 55.627 56.287 0.018 0.000 0.788 7 K CB 2.581 35.100 32.500 0.032 0.000 1.861 7 K HN -0.305 7.935 8.250 -0.017 0.000 0.658 8 V N -4.763 115.157 119.914 0.011 0.000 0.693 8 V HA -0.278 3.674 4.120 -0.280 0.000 0.093 8 V C -2.288 173.807 176.094 0.002 0.000 0.771 8 V CA 0.426 62.636 62.300 -0.151 0.000 3.096 8 V CB -0.427 31.258 31.823 -0.229 0.000 0.185 8 V HN 0.023 8.261 8.190 0.079 0.000 0.068 9 Y N -5.418 114.794 120.300 -0.147 0.000 2.556 9 Y HA 0.113 4.621 4.550 -0.070 0.000 0.404 9 Y C -3.116 172.669 175.900 -0.191 0.000 1.463 9 Y CA -0.073 57.945 58.100 -0.136 0.000 1.068 9 Y CB 0.033 38.419 38.460 -0.124 0.000 4.140 9 Y HN -0.568 7.456 8.280 -0.427 0.000 0.220 10 V N -0.571 119.476 119.914 0.221 0.000 2.614 10 V HA 0.091 4.170 4.120 -0.068 0.000 0.284 10 V C -2.291 173.909 176.094 0.175 0.000 1.841 10 V CA -0.126 62.205 62.300 0.051 0.000 0.832 10 V CB 2.154 33.941 31.823 -0.061 0.000 1.340 10 V HN 0.175 8.686 8.190 0.534 0.000 0.366 11 G N 1.452 110.339 108.800 0.145 0.000 2.246 11 G HA2 -0.169 3.852 3.960 0.102 0.000 0.196 11 G HA3 -0.169 3.891 3.960 0.167 0.000 0.196 11 G C -1.205 173.801 174.900 0.176 0.000 1.180 11 G CA -0.444 44.747 45.100 0.152 0.000 1.291 11 G HN -0.081 8.258 8.290 0.092 0.006 0.508 12 R N 4.513 125.122 120.500 0.182 0.000 2.457 12 R HA -0.339 4.225 4.340 0.108 -0.160 0.274 12 R C 0.861 177.260 176.300 0.165 0.000 0.935 12 R CA 1.875 58.063 56.100 0.148 0.000 1.115 12 R CB -0.160 30.213 30.300 0.122 0.000 0.860 12 R HN 0.009 8.387 8.270 0.179 0.000 0.426 13 V N 0.776 120.760 119.914 0.115 0.000 0.681 13 V HA -0.545 3.574 4.120 0.082 0.050 0.092 13 V C -0.147 176.018 176.094 0.118 0.000 0.932 13 V CA 3.283 65.649 62.300 0.110 0.000 3.129 13 V CB -1.194 30.700 31.823 0.118 0.000 0.278 13 V HN 0.316 8.560 8.190 0.090 0.000 0.234 14 V N -8.371 111.634 119.914 0.151 0.000 0.465 14 V HA -0.380 3.946 4.120 0.161 -0.109 0.093 14 V C -1.229 174.956 176.094 0.152 0.000 2.841 14 V CA 2.027 64.412 62.300 0.142 0.000 3.838 14 V CB -0.892 30.993 31.823 0.102 0.000 1.138 14 V HN -0.067 8.315 8.190 0.184 -0.081 1.176 15 S N -2.588 113.193 115.700 0.135 0.000 2.998 15 S HA 0.203 4.863 4.470 0.209 -0.065 0.321 15 S C -0.719 173.952 174.600 0.119 0.000 1.171 15 S CA -0.957 57.321 58.200 0.130 0.000 0.882 15 S CB 1.610 64.837 63.200 0.044 0.000 1.301 15 S HN -0.699 7.533 8.310 0.123 0.152 0.629 16 D N -1.962 118.493 120.400 0.091 0.000 3.577 16 D HA -0.158 4.512 4.640 0.050 0.000 0.184 16 D C -1.440 174.903 176.300 0.072 0.000 0.467 16 D CA 0.723 54.766 54.000 0.072 0.000 0.751 16 D CB 0.332 41.179 40.800 0.078 0.000 1.577 16 D HN 0.204 8.525 8.370 0.069 0.090 0.505 17 K N -2.477 117.991 120.400 0.112 0.000 6.438 17 K HA -0.309 4.160 4.320 0.162 -0.051 0.670 17 K C -2.422 174.223 176.600 0.075 0.000 2.469 17 K CA 0.904 57.255 56.287 0.107 0.000 1.912 17 K CB -0.103 32.435 32.500 0.064 0.000 2.814 17 K HN -0.149 8.185 8.250 0.155 0.009 0.250 18 M N 1.399 121.036 119.600 0.062 0.000 6.012 18 M HA -0.040 4.455 4.480 0.025 0.000 0.705 18 M C -1.787 174.522 176.300 0.016 0.000 2.508 18 M CA 0.795 56.115 55.300 0.034 0.000 0.140 18 M CB 0.307 32.929 32.600 0.037 0.000 2.683 18 M HN 0.404 8.738 8.290 0.072 0.000 0.750 19 D N -2.344 118.065 120.400 0.015 0.000 2.839 19 D HA -0.364 4.275 4.640 -0.002 0.000 0.229 19 D C -0.855 175.425 176.300 -0.034 0.000 1.170 19 D CA 1.904 55.900 54.000 -0.006 0.000 0.698 19 D CB -1.178 39.618 40.800 -0.006 0.000 1.067 19 D HN 0.638 9.025 8.370 0.029 0.000 0.422 20 K N -3.846 116.526 120.400 -0.046 0.000 2.431 20 K HA 0.295 4.561 4.320 -0.089 0.000 0.213 20 K C -0.642 175.847 176.600 -0.186 0.000 1.258 20 K CA 0.537 56.772 56.287 -0.087 0.000 0.845 20 K CB 2.210 34.681 32.500 -0.049 0.000 1.498 20 K HN -0.214 7.979 8.250 -0.019 0.046 0.451 21 T N -2.692 111.735 114.554 -0.212 0.000 1.903 21 T HA -0.418 3.586 4.350 -0.722 -0.088 0.615 21 T C -0.303 174.211 174.700 -0.310 0.000 0.914 21 T CA 0.449 62.113 62.100 -0.726 0.000 3.257 21 T CB -1.344 66.812 68.868 -1.186 0.000 1.946 21 T HN -0.177 7.965 8.240 -0.065 0.060 0.490 22 I N 2.882 123.571 120.570 0.197 0.000 8.778 22 I HA -0.549 4.045 4.170 0.311 -0.238 0.301 22 I C -1.368 174.855 176.117 0.176 0.000 1.864 22 I CA 1.585 63.023 61.300 0.231 0.000 2.037 22 I CB 0.349 38.442 38.000 0.154 0.000 3.895 22 I HN 0.091 8.588 8.210 0.487 0.005 0.170 23 T N 2.270 116.950 114.554 0.210 0.000 3.900 23 T HA -0.010 4.529 4.350 0.314 0.000 0.115 23 T C -1.577 173.290 174.700 0.278 0.000 0.623 23 T CA 1.289 63.550 62.100 0.268 0.000 0.832 23 T CB 0.565 69.598 68.868 0.274 0.000 1.230 23 T HN 0.069 8.358 8.240 0.201 0.072 0.190 24 V N 0.279 120.387 119.914 0.324 0.000 3.847 24 V HA 0.051 4.360 4.120 0.252 -0.038 0.333 24 V C -2.292 174.066 176.094 0.439 0.000 2.059 24 V CA 0.036 62.552 62.300 0.361 0.000 0.965 24 V CB 1.604 33.646 31.823 0.366 0.000 0.866 24 V HN 0.004 8.383 8.190 0.315 0.000 0.452 25 L N -2.854 118.753 121.223 0.640 0.000 3.345 25 L HA 0.021 3.986 4.340 -0.590 0.022 0.204 25 L C -2.275 174.741 176.870 0.242 0.000 1.002 25 L CA 0.395 55.298 54.840 0.104 0.000 1.080 25 L CB 1.771 43.820 42.059 -0.017 0.000 1.422 25 L HN -0.153 8.556 8.230 0.797 0.000 0.405 26 V N -1.140 118.768 119.914 -0.010 0.000 5.731 26 V HA 0.240 4.444 4.120 0.141 0.000 0.592 26 V C -1.057 175.053 176.094 0.027 0.000 1.740 26 V CA 0.336 62.715 62.300 0.133 0.000 3.141 26 V CB 1.277 33.349 31.823 0.414 0.000 0.151 26 V HN -0.026 7.984 8.190 -0.300 0.000 0.529 27 E N -0.179 120.013 120.200 -0.014 0.000 2.967 27 E HA -0.295 4.081 4.350 0.045 0.000 0.371 27 E C -0.576 176.015 176.600 -0.015 0.000 1.444 27 E CA 2.683 59.106 56.400 0.037 0.000 1.223 27 E CB -0.611 29.174 29.700 0.141 0.000 1.674 27 E HN 0.185 8.529 8.360 -0.026 0.000 0.528 28 T N -1.104 113.472 114.554 0.036 0.000 3.692 28 T HA -0.129 4.317 4.350 -0.048 -0.126 0.392 28 T C -1.950 172.806 174.700 0.093 0.000 0.923 28 T CA 0.412 62.512 62.100 -0.001 0.000 1.017 28 T CB -0.019 68.825 68.868 -0.039 0.000 1.316 28 T HN -0.091 8.095 8.240 0.108 0.118 0.430 29 Y N 4.576 124.823 120.300 -0.089 0.000 2.794 29 Y HA -0.239 4.257 4.550 -0.090 0.000 0.362 29 Y C -1.370 174.479 175.900 -0.085 0.000 0.917 29 Y CA 0.686 58.717 58.100 -0.115 0.000 1.661 29 Y CB 0.320 38.650 38.460 -0.216 0.000 1.911 29 Y HN 0.350 8.516 8.280 0.034 0.135 0.604 30 K N 2.337 121.991 120.400 -1.244 0.000 1.974 30 K HA -0.325 3.779 4.320 -0.360 0.000 0.229 30 K C 0.083 176.640 176.600 -0.072 0.000 1.038 30 K CA 2.984 58.898 56.287 -0.621 0.000 1.034 30 K CB 0.212 32.245 32.500 -0.780 0.000 0.742 30 K HN 0.393 7.029 8.250 -2.690 0.000 0.446 31 K N -7.235 113.246 120.400 0.135 0.000 2.344 31 K HA -0.139 4.330 4.320 0.248 0.000 0.260 31 K C -2.084 174.581 176.600 0.109 0.000 1.643 31 K CA 0.651 57.062 56.287 0.206 0.000 1.304 31 K CB -0.558 32.091 32.500 0.249 0.000 1.916 31 K HN -0.172 8.187 8.250 0.182 0.000 0.527 32 H N -1.994 117.225 119.070 0.249 0.000 1.452 32 H HA -0.188 4.448 4.556 0.133 0.000 0.090 32 H C -1.977 173.458 175.328 0.179 0.000 2.680 32 H CA 1.624 57.785 56.048 0.188 0.000 1.901 32 H CB -2.919 26.969 29.762 0.210 0.000 2.257 32 H HN -0.297 8.100 8.280 0.195 0.000 0.961 33 P HA 0.007 4.559 4.420 0.220 0.000 0.214 33 P C -0.788 176.734 177.300 0.371 0.000 1.167 33 P CA 0.907 64.165 63.100 0.263 0.000 0.882 33 P CB 0.945 32.692 31.700 0.077 0.000 0.777 34 L N -10.569 110.874 121.223 0.366 0.000 1.352 34 L HA -0.150 4.639 4.340 0.749 0.000 0.501 34 L C -0.519 176.500 176.870 0.249 0.000 0.787 34 L CA -0.035 55.075 54.840 0.450 0.000 2.185 34 L CB -0.562 41.645 42.059 0.245 0.000 1.278 34 L HN -0.826 7.370 8.230 -0.058 0.000 0.482 35 Y N 1.193 121.461 120.300 -0.053 0.000 1.837 35 Y HA -0.462 4.062 4.550 -0.044 0.000 0.148 35 Y C 0.286 176.184 175.900 -0.003 0.000 1.041 35 Y CA 2.384 60.439 58.100 -0.075 0.000 0.733 35 Y CB -0.166 38.181 38.460 -0.189 0.000 0.619 35 Y HN -0.159 8.187 8.280 0.109 0.000 0.645 36 G N -5.505 103.051 108.800 -0.406 0.000 4.783 36 G HA2 -0.076 3.772 3.960 -0.187 0.000 0.225 36 G HA3 -0.076 3.444 3.960 -0.734 0.000 0.225 36 G C -1.482 173.346 174.900 -0.119 0.000 1.572 36 G CA -0.388 44.465 45.100 -0.411 0.000 1.037 36 G HN -0.042 8.286 8.290 0.064 0.000 0.487 37 K N 0.937 121.426 120.400 0.149 0.000 2.994 37 K HA 0.156 4.533 4.320 0.096 0.000 0.231 37 K C 0.342 176.919 176.600 -0.038 0.000 1.174 37 K CA -0.821 55.554 56.287 0.146 0.000 1.221 37 K CB -0.043 32.628 32.500 0.285 0.000 1.166 37 K HN -0.145 8.283 8.250 0.297 0.000 0.453 38 R N -3.046 117.396 120.500 -0.097 0.000 3.229 38 R HA -0.548 3.692 4.340 -0.167 0.000 0.177 38 R C -0.168 175.849 176.300 -0.472 0.000 0.809 38 R CA 2.744 58.706 56.100 -0.229 0.000 1.390 38 R CB -0.854 29.300 30.300 -0.245 0.000 0.731 38 R HN 0.212 8.344 8.270 -0.059 0.102 0.645 39 V N -3.156 116.275 119.914 -0.805 0.000 0.659 39 V HA -0.390 2.315 4.120 -2.359 0.000 0.092 39 V C -0.880 174.468 176.094 -1.243 0.000 1.220 39 V CA 2.372 63.777 62.300 -1.493 0.000 3.199 39 V CB -0.541 30.383 31.823 -1.499 0.000 0.420 39 V HN 0.413 8.169 8.190 -0.706 0.011 0.409 40 K N -4.082 115.638 120.400 -1.133 0.000 2.770 40 K HA -0.205 3.910 4.320 -0.342 0.000 0.442 40 K C -2.326 174.066 176.600 -0.347 0.000 0.349 40 K CA 0.823 56.800 56.287 -0.517 0.000 1.961 40 K CB 0.017 32.379 32.500 -0.230 0.000 0.522 40 K HN -0.031 7.164 8.250 -1.758 0.000 0.370 41 Y N -4.876 115.468 120.300 0.074 0.000 4.613 41 Y HA -0.160 4.458 4.550 0.112 0.000 0.252 41 Y C -0.874 175.063 175.900 0.061 0.000 1.161 41 Y CA 0.238 58.382 58.100 0.075 0.000 2.172 41 Y CB -1.785 36.685 38.460 0.017 0.000 1.617 41 Y HN 0.021 8.061 8.280 -0.286 0.068 0.734 42 S N -6.440 109.356 115.700 0.160 0.000 2.796 42 S HA -0.261 4.306 4.470 0.033 -0.077 0.254 42 S C -1.034 173.575 174.600 0.016 0.000 1.262 42 S CA 1.055 59.300 58.200 0.076 0.000 2.790 42 S CB 0.356 63.618 63.200 0.104 0.000 0.556 42 S HN -0.056 8.269 8.310 0.177 0.091 0.476 43 K N 1.079 121.458 120.400 -0.035 0.000 2.398 43 K HA 0.203 4.413 4.320 -0.183 0.000 0.264 43 K C -2.481 173.762 176.600 -0.596 0.000 0.766 43 K CA 0.036 56.195 56.287 -0.213 0.000 0.607 43 K CB 4.363 36.799 32.500 -0.107 0.000 1.312 43 K HN 0.299 8.381 8.250 -0.007 0.164 0.334 44 K N -3.920 115.487 120.400 -1.654 0.000 2.841 44 K HA 0.073 3.530 4.320 -1.409 0.018 0.298 44 K C -3.038 172.337 176.600 -2.042 0.000 1.137 44 K CA -0.015 55.238 56.287 -1.725 0.000 0.937 44 K CB 0.949 33.063 32.500 -0.643 0.000 1.377 44 K HN -0.042 7.068 8.250 -1.900 0.000 0.390 45 Y N -2.324 117.984 120.300 0.014 0.000 2.390 45 Y HA 0.215 4.810 4.550 0.076 0.000 0.324 45 Y C -0.018 175.949 175.900 0.112 0.000 1.151 45 Y CA -1.593 56.569 58.100 0.104 0.000 1.053 45 Y CB 2.906 41.535 38.460 0.283 0.000 1.277 45 Y HN -0.341 7.723 8.280 -0.466 -0.064 0.432 46 K N 2.860 123.364 120.400 0.174 0.000 2.498 46 K HA -0.422 3.975 4.320 0.073 -0.033 0.204 46 K C -0.721 175.966 176.600 0.144 0.000 0.870 46 K CA 1.964 58.320 56.287 0.115 0.000 0.821 46 K CB 0.421 32.969 32.500 0.079 0.000 0.622 46 K HN 0.484 8.828 8.250 0.156 0.000 0.945 47 A N -5.344 117.546 122.820 0.118 0.000 2.867 47 A HA -0.156 4.442 4.320 0.157 -0.184 0.250 47 A C -2.495 175.233 177.584 0.240 0.000 1.055 47 A CA -0.003 52.138 52.037 0.174 0.000 0.575 47 A CB 0.051 19.168 19.000 0.196 0.000 1.686 47 A HN 0.296 8.492 8.150 0.078 0.000 0.837 48 H N -3.357 115.742 119.070 0.048 0.000 3.033 48 H HA 0.069 4.740 4.556 0.028 -0.098 0.243 48 H C -2.739 172.611 175.328 0.036 0.000 1.543 48 H CA -0.256 55.812 56.048 0.034 0.000 1.216 48 H CB -0.227 29.550 29.762 0.026 0.000 1.858 48 H HN 0.080 8.512 8.280 0.350 0.059 0.738 49 D N -0.922 119.047 120.400 -0.719 0.000 2.473 49 D HA 0.175 4.586 4.640 -0.382 0.000 0.226 49 D C -0.434 175.265 176.300 -1.001 0.000 1.089 49 D CA -0.804 52.822 54.000 -0.623 0.000 0.883 49 D CB -0.963 39.678 40.800 -0.265 0.000 1.029 49 D HN 0.181 8.273 8.370 -0.462 0.000 0.517 50 E N 2.693 122.459 120.200 -0.724 0.000 2.392 50 E HA -0.246 4.040 4.350 -0.107 0.000 0.307 50 E C -0.404 176.228 176.600 0.053 0.000 1.505 50 E CA -0.666 55.616 56.400 -0.196 0.000 1.716 50 E CB -1.569 28.206 29.700 0.125 0.000 1.450 50 E HN 0.450 8.527 8.360 -0.471 0.000 0.484 51 H N 1.130 120.132 119.070 -0.114 0.000 4.932 51 H HA -0.302 4.231 4.556 -0.038 0.000 0.318 51 H C -0.395 174.901 175.328 -0.054 0.000 0.672 51 H CA 0.904 56.922 56.048 -0.050 0.000 0.810 51 H CB 0.017 29.770 29.762 -0.014 0.000 1.235 51 H HN -0.415 7.711 8.280 -0.129 0.076 0.336 52 N N 3.664 122.368 118.700 0.006 0.000 2.863 52 N HA -0.314 4.441 4.740 0.024 0.000 0.245 52 N C -0.781 174.711 175.510 -0.029 0.000 1.001 52 N CA 1.312 54.383 53.050 0.036 0.000 0.901 52 N CB -0.576 37.970 38.487 0.097 0.000 1.124 52 N HN 0.687 8.900 8.380 -0.278 0.000 0.582 53 E N -4.750 115.402 120.200 -0.079 0.000 3.673 53 E HA -0.443 3.842 4.350 -0.109 0.000 0.309 53 E C -0.370 176.186 176.600 -0.073 0.000 0.819 53 E CA 0.965 57.316 56.400 -0.083 0.000 1.111 53 E CB -0.231 29.436 29.700 -0.056 0.000 1.561 53 E HN 0.123 8.334 8.360 -0.116 0.079 0.450 54 A N -3.120 119.665 122.820 -0.058 0.000 5.121 54 A HA -0.413 3.899 4.320 -0.013 0.000 0.365 54 A C 0.105 177.677 177.584 -0.021 0.000 1.564 54 A CA 2.259 54.272 52.037 -0.040 0.000 0.686 54 A CB -0.534 18.417 19.000 -0.081 0.000 1.542 54 A HN -0.160 7.773 8.150 -0.041 0.193 0.421 55 K N -1.585 118.802 120.400 -0.022 0.000 4.290 55 K HA -0.295 4.022 4.320 -0.005 0.000 0.551 55 K C -1.251 175.355 176.600 0.010 0.000 1.169 55 K CA 0.225 56.509 56.287 -0.005 0.000 1.215 55 K CB -1.203 31.294 32.500 -0.006 0.000 1.818 55 K HN 0.026 8.255 8.250 -0.036 0.000 0.392 56 V N -0.898 119.028 119.914 0.021 0.000 5.999 56 V HA -0.362 3.785 4.120 0.046 0.000 0.275 56 V C 0.963 177.081 176.094 0.040 0.000 0.606 56 V CA 0.587 62.907 62.300 0.035 0.000 0.836 56 V CB -1.488 30.351 31.823 0.027 0.000 0.869 56 V HN -0.106 8.097 8.190 0.020 0.000 0.497 57 G N 1.723 110.554 108.800 0.050 0.000 2.728 57 G HA2 -0.433 3.552 3.960 0.041 0.000 0.224 57 G HA3 -0.433 3.669 3.960 0.070 -0.100 0.224 57 G C -0.371 174.558 174.900 0.048 0.000 1.139 57 G CA 1.808 46.940 45.100 0.053 0.000 0.761 57 G HN 0.631 9.013 8.290 0.057 -0.058 0.621 58 D N -3.599 116.834 120.400 0.055 0.000 5.093 58 D HA -0.153 4.512 4.640 0.041 0.000 0.155 58 D C -2.339 173.997 176.300 0.060 0.000 0.638 58 D CA 0.877 54.906 54.000 0.047 0.000 1.031 58 D CB -0.079 40.743 40.800 0.037 0.000 0.958 58 D HN -0.060 8.222 8.370 0.065 0.126 0.586 59 I N 0.667 121.271 120.570 0.056 0.000 2.583 59 I HA 0.262 4.580 4.170 0.085 -0.097 0.276 59 I C -1.224 174.925 176.117 0.054 0.000 1.089 59 I CA -1.090 60.248 61.300 0.064 0.000 1.103 59 I CB -0.003 38.027 38.000 0.050 0.000 1.209 59 I HN -0.219 8.019 8.210 0.046 0.000 0.484 60 V N 6.658 126.612 119.914 0.067 0.000 3.083 60 V HA 0.320 4.548 4.120 0.024 -0.093 0.180 60 V C -1.406 174.687 176.094 -0.001 0.000 1.214 60 V CA -1.964 60.358 62.300 0.037 0.000 1.403 60 V CB 1.392 33.247 31.823 0.055 0.000 1.132 60 V HN 0.660 8.845 8.190 0.096 0.062 0.475 61 K N -4.678 115.700 120.400 -0.036 0.000 4.175 61 K HA 0.013 4.242 4.320 -0.151 0.000 0.512 61 K C -1.766 174.646 176.600 -0.314 0.000 1.068 61 K CA 0.056 56.248 56.287 -0.158 0.000 0.906 61 K CB 1.854 34.267 32.500 -0.146 0.000 1.553 61 K HN -0.409 7.837 8.250 -0.006 0.000 0.640 62 I N -4.880 115.353 120.570 -0.561 0.000 1.568 62 I HA -0.025 3.734 4.170 -0.788 -0.062 0.310 62 I C -2.140 173.353 176.117 -1.040 0.000 3.182 62 I CA 0.591 61.397 61.300 -0.823 0.000 1.080 62 I CB 0.352 37.888 38.000 -0.774 0.000 2.565 62 I HN -0.010 7.866 8.210 -0.557 0.000 0.694 63 M N -0.872 118.009 119.600 -1.198 0.000 1.421 63 M HA -0.120 3.144 4.480 -2.027 0.000 0.569 63 M C -2.018 174.207 176.300 -0.124 0.000 2.224 63 M CA 1.591 56.278 55.300 -1.022 0.000 0.521 63 M CB 1.397 33.701 32.600 -0.493 0.000 4.348 63 M HN -0.379 7.356 8.290 -0.925 0.000 0.413 64 E N -4.067 116.206 120.200 0.121 0.000 2.310 64 E HA -0.289 4.438 4.350 0.321 -0.184 0.260 64 E C -1.788 174.980 176.600 0.279 0.000 1.101 64 E CA 0.228 56.827 56.400 0.332 0.000 0.751 64 E CB -2.383 27.600 29.700 0.472 0.000 1.285 64 E HN -0.094 8.334 8.360 0.002 -0.066 0.400 65 T N -3.034 111.636 114.554 0.194 0.000 2.785 65 T HA -0.233 4.239 4.350 0.203 0.000 0.341 65 T C 0.088 174.871 174.700 0.139 0.000 1.093 65 T CA 1.157 63.355 62.100 0.164 0.000 1.103 65 T CB 0.686 69.614 68.868 0.101 0.000 1.011 65 T HN -0.287 8.038 8.240 0.141 0.000 0.549 66 R N 2.186 122.753 120.500 0.112 0.000 2.643 66 R HA -0.071 4.323 4.340 0.090 0.000 0.270 66 R C -1.243 175.095 176.300 0.064 0.000 1.061 66 R CA -0.640 55.510 56.100 0.083 0.000 1.107 66 R CB -0.356 29.981 30.300 0.062 0.000 0.999 66 R HN 0.041 8.376 8.270 0.108 0.000 0.460 67 P HA 0.056 4.688 4.420 0.043 -0.186 0.268 67 P C -0.589 176.730 177.300 0.032 0.000 1.204 67 P CA -0.193 62.932 63.100 0.040 0.000 0.768 67 P CB 0.447 32.167 31.700 0.032 0.000 0.842 68 L N -0.339 120.901 121.223 0.028 0.000 3.086 68 L HA 0.316 4.669 4.340 0.022 0.000 0.274 68 L C 0.081 176.961 176.870 0.018 0.000 1.184 68 L CA 0.143 54.996 54.840 0.023 0.000 1.002 68 L CB 0.435 42.508 42.059 0.023 0.000 1.383 68 L HN 0.262 8.509 8.230 0.029 0.000 0.582 69 S N 0.462 116.172 115.700 0.018 0.000 7.100 69 S HA -0.095 4.383 4.470 0.012 0.000 0.056 69 S C -0.258 174.350 174.600 0.013 0.000 1.415 69 S CA -0.076 58.133 58.200 0.014 0.000 1.147 69 S CB 0.058 63.266 63.200 0.012 0.000 1.362 69 S HN -0.028 8.294 8.310 0.020 0.000 0.538 70 A N 3.310 126.139 122.820 0.014 0.000 3.365 70 A HA 0.237 4.565 4.320 0.012 0.000 0.258 70 A C -1.776 175.818 177.584 0.017 0.000 0.964 70 A CA 0.135 52.180 52.037 0.013 0.000 0.988 70 A CB 0.516 19.523 19.000 0.010 0.000 1.193 70 A HN -0.199 7.960 8.150 0.016 0.000 0.508 71 T N -2.276 112.291 114.554 0.022 0.000 3.187 71 T HA 0.125 4.491 4.350 0.026 0.000 0.328 71 T C -0.953 173.768 174.700 0.036 0.000 0.951 71 T CA 0.255 62.372 62.100 0.029 0.000 1.049 71 T CB 1.294 70.181 68.868 0.032 0.000 1.015 71 T HN -0.573 7.681 8.240 0.022 0.000 0.461 72 K N 4.248 124.667 120.400 0.031 0.000 2.402 72 K HA 0.177 4.524 4.320 0.044 0.000 0.203 72 K C -0.349 176.271 176.600 0.034 0.000 1.077 72 K CA -0.500 55.805 56.287 0.031 0.000 1.051 72 K CB 1.163 33.669 32.500 0.010 0.000 0.907 72 K HN 0.225 8.490 8.250 0.024 0.000 0.554 73 R N -1.198 119.328 120.500 0.043 0.000 2.822 73 R HA -0.007 4.323 4.340 -0.016 0.000 0.277 73 R C 0.280 176.697 176.300 0.194 0.000 1.102 73 R CA -0.562 55.577 56.100 0.065 0.000 1.207 73 R CB -0.365 29.985 30.300 0.082 0.000 1.139 73 R HN -0.352 7.942 8.270 0.041 0.000 0.557 74 F N -2.406 117.539 119.950 -0.009 0.000 2.740 74 F HA 0.658 5.202 4.527 -0.016 -0.026 0.357 74 F C -1.445 174.316 175.800 -0.066 0.000 1.141 74 F CA -3.212 54.771 58.000 -0.029 0.000 1.044 74 F CB 1.320 40.304 39.000 -0.026 0.000 1.430 74 F HN -0.305 8.305 8.300 0.517 0.000 0.518 75 R N -0.501 119.823 120.500 -0.293 0.000 2.943 75 R HA 0.351 4.514 4.340 -0.296 0.000 0.246 75 R C -1.656 174.155 176.300 -0.816 0.000 1.201 75 R CA -1.234 54.604 56.100 -0.437 0.000 1.056 75 R CB 3.043 33.184 30.300 -0.264 0.000 1.243 75 R HN 0.150 8.276 8.270 -0.255 -0.010 0.498 76 L N -7.296 113.595 121.223 -0.553 0.000 2.130 76 L HA 0.175 4.264 4.340 -0.524 -0.064 0.317 76 L C -1.660 175.025 176.870 -0.309 0.000 0.563 76 L CA 0.622 55.141 54.840 -0.535 0.000 1.194 76 L CB 0.346 41.944 42.059 -0.768 0.000 1.696 76 L HN -0.180 7.824 8.230 -0.377 0.000 0.332 77 V N -7.394 112.370 119.914 -0.249 0.000 4.419 77 V HA -0.110 3.939 4.120 -0.118 0.000 0.981 77 V C -0.959 175.067 176.094 -0.113 0.000 2.815 77 V CA 0.169 62.382 62.300 -0.146 0.000 4.527 77 V CB 0.596 32.344 31.823 -0.125 0.000 0.832 77 V HN -0.163 7.856 8.190 -0.286 0.000 0.942 78 E N -1.909 118.209 120.200 -0.136 0.000 7.742 78 E HA -0.284 4.024 4.350 -0.072 0.000 0.551 78 E C -2.888 173.674 176.600 -0.062 0.000 1.432 78 E CA 0.755 57.109 56.400 -0.077 0.000 2.797 78 E CB 0.420 30.098 29.700 -0.036 0.000 0.909 78 E HN -0.290 7.947 8.360 -0.204 0.000 0.263 79 I N -3.232 117.321 120.570 -0.029 0.000 1.577 79 I HA 0.058 4.220 4.170 -0.013 0.000 0.312 79 I C -1.955 174.167 176.117 0.008 0.000 3.160 79 I CA -0.146 61.145 61.300 -0.016 0.000 1.046 79 I CB 1.938 39.921 38.000 -0.028 0.000 2.529 79 I HN 0.031 8.232 8.210 -0.014 0.000 0.694 80 V N -2.710 117.214 119.914 0.016 0.000 0.923 80 V HA -0.107 4.144 4.120 0.041 -0.107 0.202 80 V C -2.579 173.530 176.094 0.025 0.000 2.787 80 V CA 2.043 64.361 62.300 0.031 0.000 3.771 80 V CB 1.351 33.196 31.823 0.036 0.000 1.091 80 V HN 0.119 8.316 8.190 0.011 0.000 1.140 81 E N -1.698 118.512 120.200 0.017 0.000 2.389 81 E HA 0.100 4.459 4.350 0.014 0.000 0.281 81 E C -1.867 174.737 176.600 0.008 0.000 1.072 81 E CA -0.346 56.062 56.400 0.014 0.000 0.845 81 E CB 2.110 31.819 29.700 0.016 0.000 1.239 81 E HN -0.221 8.147 8.360 0.013 0.000 0.434 82 K N 0.924 121.328 120.400 0.007 0.000 2.168 82 K HA 0.098 4.419 4.320 0.002 0.000 0.258 82 K C -1.019 175.583 176.600 0.003 0.000 1.010 82 K CA 0.445 56.734 56.287 0.003 0.000 0.929 82 K CB 0.527 33.029 32.500 0.003 0.000 0.998 82 K HN 0.408 8.663 8.250 0.008 0.000 0.479 83 A N 0.933 123.754 122.820 0.001 0.000 2.009 83 A HA -0.171 4.148 4.320 -0.001 0.000 0.247 83 A C -1.478 176.106 177.584 -0.000 0.000 1.355 83 A CA 0.378 52.415 52.037 0.000 0.000 0.696 83 A CB -0.693 18.307 19.000 0.001 0.000 1.175 83 A HN 0.495 8.644 8.150 -0.000 0.000 0.279 84 V N -1.675 118.238 119.914 -0.001 0.000 5.655 84 V HA -0.039 4.079 4.120 -0.004 0.000 0.329 84 V C -1.074 175.019 176.094 -0.002 0.000 1.149 84 V CA -0.232 62.067 62.300 -0.002 0.000 1.889 84 V CB 0.102 31.925 31.823 0.001 0.000 0.120 84 V HN 0.053 8.241 8.190 -0.002 0.000 0.450 85 R N 0.000 120.498 120.500 -0.004 0.000 0.000 85 R HA 0.000 4.337 4.340 -0.005 0.000 0.000 85 R CA 0.000 56.097 56.100 -0.005 0.000 0.000 85 R CB 0.000 30.298 30.300 -0.003 0.000 0.000 85 R HN 0.000 8.267 8.270 -0.004 0.000 0.000