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 2l02_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDKKIVGANA GKVWHALNEA DGISIPELAR KVNLSVESTA LAVGWLAREN DATA SEQUENCE KVVIERKNGL IEIYNEGHFD FSFGLEHHHH HH 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 M HA 0.000 4.455 4.480 -0.042 0.000 0.227 1 M C 0.000 176.263 176.300 -0.062 0.000 1.140 1 M CA 0.000 55.274 55.300 -0.043 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.041 0.000 1.302 2 D N 3.281 123.630 120.400 -0.084 0.000 2.135 2 D HA 0.017 4.592 4.640 -0.109 0.000 0.318 2 D C 0.384 176.554 176.300 -0.216 0.000 1.109 2 D CA 0.362 54.293 54.000 -0.115 0.000 0.952 2 D CB 0.768 41.524 40.800 -0.073 0.000 1.816 2 D HN 0.145 8.466 8.370 -0.081 0.000 0.528 3 K N 0.567 120.828 120.400 -0.232 0.000 2.283 3 K HA -0.182 3.692 4.320 -0.744 0.000 0.202 3 K C 2.197 178.481 176.600 -0.526 0.000 1.048 3 K CA 2.488 58.495 56.287 -0.467 0.000 0.948 3 K CB 0.015 32.407 32.500 -0.181 0.000 0.742 3 K HN 0.219 8.387 8.250 -0.137 0.000 0.458 4 K N -1.084 119.147 120.400 -0.280 0.000 2.116 4 K HA -0.217 3.981 4.320 -0.204 0.000 0.203 4 K C 1.969 178.427 176.600 -0.236 0.000 1.052 4 K CA 2.642 58.801 56.287 -0.213 0.000 0.952 4 K CB -0.257 32.173 32.500 -0.116 0.000 0.729 4 K HN -0.076 8.024 8.250 -0.202 0.029 0.446 5 I N -0.729 119.705 120.570 -0.227 0.000 2.133 5 I HA -0.388 3.695 4.170 -0.145 0.000 0.238 5 I C 1.668 177.633 176.117 -0.254 0.000 1.074 5 I CA 3.621 64.807 61.300 -0.191 0.000 1.342 5 I CB -0.053 37.861 38.000 -0.143 0.000 1.053 5 I HN -0.407 7.676 8.210 -0.212 0.000 0.404 6 V N -3.394 116.294 119.914 -0.377 0.000 2.626 6 V HA -0.043 4.141 4.120 -0.252 -0.215 0.252 6 V C 1.992 177.644 176.094 -0.737 0.000 1.067 6 V CA 2.458 64.488 62.300 -0.449 0.000 1.081 6 V CB -0.908 30.661 31.823 -0.423 0.000 0.686 6 V HN -0.177 7.782 8.190 -0.386 0.000 0.468 7 G N -1.075 107.141 108.800 -0.972 0.000 2.402 7 G HA2 -0.315 3.065 3.960 -0.968 0.000 0.216 7 G HA3 -0.315 3.412 3.960 -0.508 -0.072 0.216 7 G C 0.158 174.932 174.900 -0.210 0.000 1.162 7 G CA 1.801 46.485 45.100 -0.693 0.000 0.777 7 G HN -0.407 7.228 8.290 -0.902 0.113 0.539 8 A N 1.680 124.388 122.820 -0.187 0.000 1.855 8 A HA -0.168 4.120 4.320 -0.053 0.000 0.215 8 A C 2.368 179.921 177.584 -0.051 0.000 1.191 8 A CA 2.678 54.663 52.037 -0.088 0.000 0.613 8 A CB -0.319 18.628 19.000 -0.087 0.000 0.829 8 A HN -0.433 7.476 8.150 -0.249 0.092 0.442 9 N N -2.139 116.521 118.700 -0.066 0.000 2.396 9 N HA -0.241 4.491 4.740 -0.014 0.000 0.180 9 N C 1.524 177.053 175.510 0.032 0.000 1.028 9 N CA 1.964 55.001 53.050 -0.021 0.000 0.893 9 N CB -0.947 37.522 38.487 -0.031 0.000 0.967 9 N HN -0.234 8.079 8.380 -0.111 0.000 0.440 10 A N -0.489 122.359 122.820 0.048 0.000 1.969 10 A HA -0.177 4.241 4.320 0.163 0.000 0.218 10 A C 1.634 179.329 177.584 0.186 0.000 1.169 10 A CA 2.593 54.723 52.037 0.154 0.000 0.635 10 A CB -0.652 18.515 19.000 0.278 0.000 0.810 10 A HN -0.551 7.552 8.150 -0.019 0.036 0.445 11 G N -2.649 106.230 108.800 0.130 0.000 2.408 11 G HA2 -0.337 3.718 3.960 0.159 0.000 0.217 11 G HA3 -0.337 3.683 3.960 0.101 0.000 0.217 11 G C 0.959 175.991 174.900 0.219 0.000 1.150 11 G CA 1.845 47.038 45.100 0.155 0.000 0.776 11 G HN -0.359 7.959 8.290 0.083 0.022 0.542 12 K N 1.200 121.673 120.400 0.122 0.000 2.062 12 K HA -0.184 4.151 4.320 0.024 0.000 0.205 12 K C 1.923 178.591 176.600 0.113 0.000 1.051 12 K CA 2.820 59.145 56.287 0.064 0.000 0.941 12 K CB 0.123 32.617 32.500 -0.011 0.000 0.719 12 K HN -0.706 7.501 8.250 0.086 0.095 0.440 13 V N -2.828 117.168 119.914 0.136 0.000 2.427 13 V HA -0.224 3.950 4.120 0.091 0.000 0.248 13 V C 1.324 177.525 176.094 0.178 0.000 1.051 13 V CA 3.152 65.532 62.300 0.134 0.000 1.048 13 V CB -1.013 30.885 31.823 0.124 0.000 0.666 13 V HN -0.618 7.650 8.190 0.131 0.000 0.456 14 W N 1.053 122.390 121.300 0.062 0.000 2.363 14 W HA -0.433 4.249 4.660 0.037 0.000 0.296 14 W C 0.998 177.535 176.519 0.030 0.000 1.212 14 W CA 5.276 62.649 57.345 0.047 0.000 1.260 14 W CB 0.133 29.626 29.460 0.055 0.000 1.131 14 W HN -0.476 7.937 8.180 0.388 0.000 0.530 15 H N -0.326 118.847 119.070 0.171 0.000 2.353 15 H HA -0.479 4.066 4.556 -0.018 0.000 0.300 15 H C 1.723 176.960 175.328 -0.151 0.000 1.090 15 H CA 3.943 59.992 56.048 0.002 0.000 1.327 15 H CB 0.199 29.989 29.762 0.046 0.000 1.383 15 H HN -0.423 8.126 8.280 0.448 0.000 0.508 16 A N -2.428 120.428 122.820 0.059 0.000 2.067 16 A HA -0.191 4.136 4.320 0.012 0.000 0.219 16 A C 1.691 179.212 177.584 -0.105 0.000 1.158 16 A CA 2.396 54.428 52.037 -0.008 0.000 0.661 16 A CB -0.428 18.590 19.000 0.029 0.000 0.801 16 A HN -0.582 7.639 8.150 0.118 0.000 0.452 17 L N -2.995 118.118 121.223 -0.183 0.000 2.156 17 L HA -0.293 3.952 4.340 -0.159 0.000 0.208 17 L C 1.375 178.023 176.870 -0.371 0.000 1.095 17 L CA 2.188 56.875 54.840 -0.255 0.000 0.770 17 L CB -0.405 41.467 42.059 -0.312 0.000 0.914 17 L HN -0.713 7.299 8.230 -0.161 0.122 0.439 18 N N -1.988 116.392 118.700 -0.533 0.000 2.166 18 N HA -0.325 4.059 4.740 -0.594 0.000 0.186 18 N C 1.086 176.350 175.510 -0.409 0.000 1.019 18 N CA 2.494 55.190 53.050 -0.591 0.000 0.856 18 N CB 0.370 38.383 38.487 -0.790 0.000 0.993 18 N HN -0.709 7.236 8.380 -0.568 0.094 0.426 19 E N -0.471 119.546 120.200 -0.306 0.000 2.023 19 E HA -0.306 3.940 4.350 -0.173 0.000 0.196 19 E C -1.353 175.167 176.600 -0.132 0.000 1.003 19 E CA 2.687 58.980 56.400 -0.178 0.000 0.809 19 E CB 0.697 30.331 29.700 -0.110 0.000 0.755 19 E HN -0.860 7.313 8.360 -0.313 0.000 0.449 20 A N -4.268 118.477 122.820 -0.125 0.000 2.512 20 A HA 0.202 4.449 4.320 -0.122 0.000 0.290 20 A C -2.100 175.424 177.584 -0.099 0.000 1.041 20 A CA -0.160 51.818 52.037 -0.099 0.000 0.911 20 A CB 1.166 20.143 19.000 -0.038 0.000 1.407 20 A HN -0.763 7.303 8.150 -0.140 0.000 0.398 21 D N 1.574 121.896 120.400 -0.129 0.000 2.529 21 D HA -0.052 4.556 4.640 -0.054 0.000 0.273 21 D C 0.803 177.061 176.300 -0.070 0.000 1.197 21 D CA -1.267 52.679 54.000 -0.091 0.000 1.070 21 D CB 1.204 41.943 40.800 -0.101 0.000 1.134 21 D HN -0.231 8.043 8.370 -0.160 0.000 0.590 22 G N -1.725 107.126 108.800 0.085 0.000 2.149 22 G HA2 -0.497 3.794 3.960 0.552 0.000 0.235 22 G HA3 -0.497 3.515 3.960 0.087 0.000 0.235 22 G C -1.351 173.623 174.900 0.123 0.000 1.018 22 G CA 0.259 45.487 45.100 0.213 0.000 0.728 22 G HN 0.361 8.663 8.290 0.187 0.100 0.508 23 I N -0.920 119.701 120.570 0.085 0.000 2.498 23 I HA 0.228 4.420 4.170 0.037 0.000 0.301 23 I C -1.219 174.925 176.117 0.044 0.000 0.984 23 I CA -1.691 59.636 61.300 0.046 0.000 1.204 23 I CB 2.288 40.303 38.000 0.025 0.000 1.362 23 I HN -0.871 7.397 8.210 0.096 0.000 0.471 24 S N 4.458 120.174 115.700 0.027 0.000 2.603 24 S HA 0.145 4.808 4.470 0.023 -0.179 0.268 24 S C 1.427 176.038 174.600 0.018 0.000 1.317 24 S CA -1.307 56.904 58.200 0.019 0.000 1.012 24 S CB 1.087 64.292 63.200 0.008 0.000 0.926 24 S HN 0.052 8.374 8.310 0.020 0.000 0.539 25 I N 2.588 123.169 120.570 0.018 0.000 2.099 25 I HA -0.205 3.983 4.170 0.029 0.000 0.239 25 I C -0.203 175.923 176.117 0.015 0.000 1.066 25 I CA 3.960 65.273 61.300 0.021 0.000 1.324 25 I CB -3.128 34.885 38.000 0.021 0.000 1.037 25 I HN 0.844 9.063 8.210 0.016 0.000 0.401 26 P HA -0.106 4.317 4.420 0.006 0.000 0.225 26 P C 1.169 178.460 177.300 -0.015 0.000 1.156 26 P CA 2.352 65.451 63.100 -0.002 0.000 0.787 26 P CB -0.662 31.034 31.700 -0.007 0.000 0.802 27 E N -1.136 119.051 120.200 -0.021 0.000 2.051 27 E HA -0.247 4.052 4.350 -0.085 0.000 0.189 27 E C 2.124 178.712 176.600 -0.019 0.000 0.979 27 E CA 1.982 58.354 56.400 -0.045 0.000 0.803 27 E CB -0.964 28.713 29.700 -0.039 0.000 0.761 27 E HN -0.608 7.708 8.360 -0.012 0.036 0.451 28 L N 0.210 121.437 121.223 0.007 0.000 2.042 28 L HA -0.404 3.955 4.340 0.031 0.000 0.210 28 L C 1.344 178.238 176.870 0.040 0.000 1.076 28 L CA 2.943 57.800 54.840 0.028 0.000 0.749 28 L CB -0.537 41.542 42.059 0.032 0.000 0.893 28 L HN -0.391 7.842 8.230 0.006 0.000 0.432 29 A N -2.667 120.172 122.820 0.032 0.000 2.019 29 A HA -0.252 4.095 4.320 0.044 0.000 0.219 29 A C 1.928 179.544 177.584 0.054 0.000 1.164 29 A CA 2.818 54.879 52.037 0.039 0.000 0.644 29 A CB -0.604 18.414 19.000 0.029 0.000 0.805 29 A HN -0.099 7.971 8.150 0.022 0.093 0.449 30 R N -3.680 116.848 120.500 0.048 0.000 2.090 30 R HA -0.269 4.126 4.340 0.092 0.000 0.228 30 R C 2.559 178.948 176.300 0.149 0.000 1.110 30 R CA 3.340 59.489 56.100 0.083 0.000 0.973 30 R CB -0.303 30.007 30.300 0.016 0.000 0.869 30 R HN -0.496 7.657 8.270 0.021 0.129 0.440 31 K N -0.686 119.795 120.400 0.135 0.000 2.062 31 K HA -0.223 4.188 4.320 0.152 0.000 0.205 31 K C 2.028 178.754 176.600 0.210 0.000 1.051 31 K CA 3.266 59.663 56.287 0.182 0.000 0.941 31 K CB 0.039 32.649 32.500 0.183 0.000 0.719 31 K HN -0.558 7.748 8.250 0.094 0.000 0.440 32 V N -7.254 112.729 119.914 0.114 0.000 3.406 32 V HA -0.117 4.017 4.120 0.023 0.000 0.263 32 V C -1.019 175.107 176.094 0.055 0.000 1.172 32 V CA 0.490 62.824 62.300 0.057 0.000 1.140 32 V CB 0.206 32.052 31.823 0.038 0.000 0.784 32 V HN -0.519 7.729 8.190 0.097 0.000 0.467 33 N N -4.390 114.360 118.700 0.083 0.000 2.754 33 N HA -0.443 4.414 4.740 0.109 -0.052 0.248 33 N C -1.379 174.163 175.510 0.053 0.000 1.093 33 N CA 1.436 54.536 53.050 0.084 0.000 0.699 33 N CB -1.916 36.619 38.487 0.080 0.000 1.016 33 N HN -0.408 7.984 8.380 0.101 0.049 0.552 34 L N -1.802 119.448 121.223 0.044 0.000 2.334 34 L HA 0.254 4.609 4.340 0.025 0.000 0.270 34 L C 0.355 177.243 176.870 0.031 0.000 1.018 34 L CA -1.552 53.307 54.840 0.031 0.000 0.811 34 L CB 1.782 43.857 42.059 0.026 0.000 1.271 34 L HN -0.695 7.541 8.230 0.050 0.024 0.443 35 S N 1.411 117.125 115.700 0.023 0.000 2.573 35 S HA -0.104 4.379 4.470 0.022 0.000 0.277 35 S C 1.104 175.716 174.600 0.020 0.000 1.346 35 S CA -0.032 58.181 58.200 0.020 0.000 1.034 35 S CB 0.728 63.936 63.200 0.014 0.000 0.879 35 S HN 0.180 8.501 8.310 0.019 0.000 0.528 36 V N 5.656 125.581 119.914 0.018 0.000 2.282 36 V HA -0.437 3.695 4.120 0.020 0.000 0.249 36 V C 1.850 177.955 176.094 0.019 0.000 1.057 36 V CA 4.171 66.482 62.300 0.018 0.000 1.032 36 V CB -0.690 31.140 31.823 0.013 0.000 0.645 36 V HN 0.583 8.783 8.190 0.016 0.000 0.447 37 E N -0.885 119.325 120.200 0.016 0.000 2.118 37 E HA -0.258 4.103 4.350 0.019 0.000 0.195 37 E C 2.567 179.179 176.600 0.019 0.000 0.992 37 E CA 2.990 59.400 56.400 0.017 0.000 0.804 37 E CB -0.576 29.132 29.700 0.012 0.000 0.741 37 E HN 0.336 8.704 8.360 0.014 0.000 0.458 38 S N -1.765 113.945 115.700 0.017 0.000 2.383 38 S HA -0.136 4.340 4.470 0.010 0.000 0.227 38 S C 2.052 176.668 174.600 0.026 0.000 1.026 38 S CA 2.917 61.126 58.200 0.015 0.000 0.981 38 S CB -0.587 62.618 63.200 0.008 0.000 0.818 38 S HN -0.187 8.052 8.310 0.015 0.080 0.472 39 T N 5.135 119.709 114.554 0.032 0.000 2.770 39 T HA -0.308 4.071 4.350 0.048 0.000 0.263 39 T C 1.479 176.212 174.700 0.055 0.000 1.039 39 T CA 5.057 67.183 62.100 0.044 0.000 1.142 39 T CB -0.310 68.582 68.868 0.041 0.000 0.868 39 T HN -0.011 8.246 8.240 0.028 0.000 0.435 40 A N 1.410 124.258 122.820 0.046 0.000 1.902 40 A HA -0.172 4.180 4.320 0.053 0.000 0.217 40 A C 1.940 179.562 177.584 0.062 0.000 1.181 40 A CA 3.101 55.168 52.037 0.050 0.000 0.623 40 A CB -0.829 18.193 19.000 0.036 0.000 0.818 40 A HN -0.338 7.834 8.150 0.037 0.000 0.443 41 L N -2.206 119.052 121.223 0.057 0.000 2.109 41 L HA -0.186 4.199 4.340 0.074 0.000 0.207 41 L C 1.770 178.699 176.870 0.098 0.000 1.086 41 L CA 2.513 57.394 54.840 0.068 0.000 0.760 41 L CB -0.830 41.255 42.059 0.043 0.000 0.910 41 L HN -0.564 7.693 8.230 0.045 0.000 0.437 42 A N -0.225 122.646 122.820 0.085 0.000 1.902 42 A HA -0.260 4.121 4.320 0.100 0.000 0.217 42 A C 2.551 180.244 177.584 0.181 0.000 1.181 42 A CA 2.827 54.931 52.037 0.112 0.000 0.623 42 A CB -0.533 18.512 19.000 0.076 0.000 0.818 42 A HN -0.257 7.931 8.150 0.064 0.000 0.443 43 V N -2.465 117.537 119.914 0.148 0.000 2.490 43 V HA -0.490 3.742 4.120 0.188 0.000 0.250 43 V C 1.839 178.021 176.094 0.146 0.000 1.061 43 V CA 3.657 66.050 62.300 0.154 0.000 1.064 43 V CB -0.352 31.541 31.823 0.117 0.000 0.670 43 V HN -0.185 8.074 8.190 0.116 0.000 0.461 44 G N -0.738 108.146 108.800 0.139 0.000 2.432 44 G HA2 -0.288 3.724 3.960 0.087 0.000 0.219 44 G HA3 -0.288 3.745 3.960 0.121 0.000 0.219 44 G C 0.726 175.724 174.900 0.164 0.000 1.135 44 G CA 1.682 46.858 45.100 0.126 0.000 0.767 44 G HN -0.340 7.908 8.290 0.129 0.119 0.550 45 W N 1.704 123.013 121.300 0.016 0.000 2.402 45 W HA -0.262 4.396 4.660 -0.003 0.000 0.286 45 W C 1.021 177.537 176.519 -0.004 0.000 1.221 45 W CA 2.542 59.888 57.345 0.002 0.000 1.257 45 W CB 0.314 29.772 29.460 -0.003 0.000 1.120 45 W HN -0.668 7.612 8.180 0.345 0.108 0.551 46 L N -2.350 118.932 121.223 0.099 0.000 2.072 46 L HA -0.321 3.960 4.340 -0.097 0.000 0.205 46 L C 2.307 179.157 176.870 -0.032 0.000 1.079 46 L CA 2.442 57.289 54.840 0.012 0.000 0.752 46 L CB -0.530 41.631 42.059 0.170 0.000 0.906 46 L HN -0.781 7.486 8.230 0.219 0.095 0.436 47 A N -1.914 120.912 122.820 0.009 0.000 2.024 47 A HA -0.222 4.104 4.320 0.010 0.000 0.220 47 A C 2.680 180.221 177.584 -0.073 0.000 1.164 47 A CA 2.403 54.435 52.037 -0.008 0.000 0.643 47 A CB -0.764 18.247 19.000 0.019 0.000 0.806 47 A HN 0.185 8.368 8.150 0.055 0.000 0.451 48 R N -0.782 119.631 120.500 -0.145 0.000 2.096 48 R HA -0.267 3.976 4.340 -0.162 0.000 0.240 48 R C 1.273 177.442 176.300 -0.218 0.000 1.139 48 R CA 2.668 58.632 56.100 -0.226 0.000 0.952 48 R CB 0.139 30.172 30.300 -0.445 0.000 0.854 48 R HN -0.384 7.780 8.270 -0.141 0.021 0.436 49 E N -5.348 114.712 120.200 -0.232 0.000 2.481 49 E HA 0.063 4.306 4.350 -0.179 0.000 0.198 49 E C -1.628 174.898 176.600 -0.122 0.000 1.027 49 E CA -0.673 55.613 56.400 -0.191 0.000 0.900 49 E CB 0.121 29.678 29.700 -0.239 0.000 0.993 49 E HN -0.646 7.450 8.360 -0.252 0.113 0.482 50 N N -2.373 116.276 118.700 -0.086 0.000 2.721 50 N HA -0.381 4.488 4.740 -0.006 -0.132 0.249 50 N C -0.454 175.068 175.510 0.020 0.000 1.072 50 N CA 1.312 54.340 53.050 -0.035 0.000 0.710 50 N CB -1.520 36.922 38.487 -0.074 0.000 0.993 50 N HN -0.458 7.665 8.380 -0.094 0.200 0.547 51 K N -6.627 113.796 120.400 0.039 0.000 2.362 51 K HA -0.268 4.416 4.320 0.218 -0.233 0.200 51 K C -0.610 176.213 176.600 0.371 0.000 1.046 51 K CA 1.634 58.038 56.287 0.194 0.000 0.952 51 K CB 0.690 33.178 32.500 -0.019 0.000 0.753 51 K HN -0.166 8.023 8.250 -0.029 0.044 0.466 52 V N -8.503 111.546 119.914 0.224 0.000 2.823 52 V HA 0.906 5.359 4.120 0.225 -0.198 0.312 52 V C -1.788 174.401 176.094 0.158 0.000 1.072 52 V CA -2.969 59.453 62.300 0.204 0.000 0.937 52 V CB 3.813 35.745 31.823 0.181 0.000 1.013 52 V HN -0.903 7.334 8.190 0.143 0.038 0.430 53 V N -2.426 117.603 119.914 0.192 0.000 2.588 53 V HA 0.526 4.706 4.120 0.100 0.000 0.304 53 V C -1.147 174.956 176.094 0.015 0.000 1.042 53 V CA -2.195 60.198 62.300 0.155 0.000 0.877 53 V CB 2.950 34.968 31.823 0.325 0.000 0.996 53 V HN -0.083 8.250 8.190 0.238 0.000 0.425 54 I N 4.216 124.754 120.570 -0.054 0.000 2.336 54 I HA 0.541 4.756 4.170 -0.186 -0.157 0.292 54 I C -0.261 175.719 176.117 -0.228 0.000 0.991 54 I CA -2.000 59.214 61.300 -0.143 0.000 1.227 54 I CB 0.270 38.233 38.000 -0.061 0.000 1.366 54 I HN 0.107 8.310 8.210 -0.012 0.000 0.466 55 E N 7.096 127.069 120.200 -0.379 0.000 2.238 55 E HA 0.329 4.559 4.350 -0.198 0.000 0.267 55 E C -1.892 174.602 176.600 -0.176 0.000 0.887 55 E CA -2.237 53.977 56.400 -0.311 0.000 0.769 55 E CB 3.508 32.904 29.700 -0.507 0.000 1.187 55 E HN -0.157 7.930 8.360 -0.456 0.000 0.416 56 R N 2.361 122.803 120.500 -0.097 0.000 2.337 56 R HA 0.743 5.266 4.340 -0.052 -0.215 0.319 56 R C -0.485 175.795 176.300 -0.032 0.000 0.954 56 R CA -1.069 54.999 56.100 -0.053 0.000 0.840 56 R CB 1.509 31.787 30.300 -0.037 0.000 1.164 56 R HN 0.165 8.383 8.270 -0.086 0.000 0.472 57 K N 4.244 124.633 120.400 -0.019 0.000 2.274 57 K HA 0.224 4.541 4.320 -0.005 0.000 0.262 57 K C -0.259 176.339 176.600 -0.002 0.000 0.961 57 K CA -2.025 54.260 56.287 -0.004 0.000 0.833 57 K CB 1.148 33.654 32.500 0.010 0.000 1.102 57 K HN -0.132 8.106 8.250 -0.019 0.000 0.436 58 N N 4.873 123.572 118.700 -0.002 0.000 2.725 58 N HA -0.328 4.411 4.740 -0.002 0.000 0.249 58 N C -0.050 175.458 175.510 -0.003 0.000 1.103 58 N CA 0.944 53.993 53.050 -0.002 0.000 0.707 58 N CB -1.408 37.079 38.487 -0.000 0.000 1.043 58 N HN 0.852 9.230 8.380 -0.003 0.000 0.553 59 G N -5.304 103.493 108.800 -0.006 0.000 2.267 59 G HA2 -0.499 3.456 3.960 -0.008 0.000 0.257 59 G HA3 -0.499 3.458 3.960 -0.005 0.000 0.257 59 G C -0.539 174.356 174.900 -0.007 0.000 0.998 59 G CA 0.203 45.299 45.100 -0.006 0.000 0.620 59 G HN 0.247 8.507 8.290 -0.007 0.025 0.529 60 L N 0.123 121.342 121.223 -0.006 0.000 2.452 60 L HA 0.065 4.403 4.340 -0.003 0.000 0.267 60 L C -0.999 175.865 176.870 -0.010 0.000 1.188 60 L CA -0.442 54.395 54.840 -0.004 0.000 0.821 60 L CB 0.594 42.653 42.059 0.001 0.000 1.102 60 L HN -0.615 7.427 8.230 -0.005 0.185 0.470 61 I N 1.814 122.379 120.570 -0.007 0.000 2.297 61 I HA 0.067 4.220 4.170 -0.028 0.000 0.291 61 I C -1.014 175.099 176.117 -0.007 0.000 1.033 61 I CA -0.659 60.632 61.300 -0.014 0.000 1.253 61 I CB -0.367 37.629 38.000 -0.006 0.000 1.396 61 I HN 0.381 8.590 8.210 -0.002 0.000 0.476 62 E N 6.781 126.962 120.200 -0.031 0.000 2.231 62 E HA 0.317 4.698 4.350 0.052 0.000 0.277 62 E C -1.068 175.518 176.600 -0.023 0.000 0.999 62 E CA -1.423 54.977 56.400 0.000 0.000 0.827 62 E CB 2.361 32.063 29.700 0.004 0.000 1.101 62 E HN 0.139 8.459 8.360 -0.066 0.000 0.393 63 I N 2.763 123.385 120.570 0.087 0.000 2.382 63 I HA 0.149 4.350 4.170 0.052 0.000 0.285 63 I C -1.168 175.117 176.117 0.281 0.000 1.007 63 I CA -0.793 60.575 61.300 0.114 0.000 1.142 63 I CB 1.106 39.159 38.000 0.089 0.000 1.289 63 I HN -0.104 8.176 8.210 0.117 0.000 0.453 64 Y N 7.177 127.510 120.300 0.054 0.000 2.376 64 Y HA 0.228 4.938 4.550 0.037 -0.139 0.325 64 Y C -1.025 174.901 175.900 0.044 0.000 1.199 64 Y CA -3.533 54.615 58.100 0.079 0.000 1.206 64 Y CB 1.635 40.218 38.460 0.205 0.000 1.229 64 Y HN 0.111 8.515 8.280 0.207 0.000 0.480 65 N N 0.610 119.370 118.700 0.100 0.000 2.498 65 N HA 0.160 4.972 4.740 -0.077 -0.118 0.287 65 N C 1.353 176.789 175.510 -0.122 0.000 1.097 65 N CA -0.900 52.083 53.050 -0.112 0.000 0.973 65 N CB 2.541 40.797 38.487 -0.386 0.000 1.153 65 N HN -0.343 8.334 8.380 0.101 -0.236 0.472 66 E N 5.135 125.363 120.200 0.047 0.000 2.331 66 E HA -0.276 4.254 4.350 0.299 0.000 0.199 66 E C 1.934 178.523 176.600 -0.018 0.000 1.008 66 E CA 2.330 58.814 56.400 0.139 0.000 0.843 66 E CB -0.474 29.353 29.700 0.212 0.000 0.761 66 E HN 0.080 8.557 8.360 0.194 0.000 0.507 67 G N -0.396 108.301 108.800 -0.173 0.000 2.450 67 G HA2 -0.300 3.524 3.960 -0.338 0.000 0.220 67 G HA3 -0.300 3.578 3.960 -0.265 -0.076 0.220 67 G C 0.381 175.183 174.900 -0.162 0.000 1.130 67 G CA 1.853 46.810 45.100 -0.238 0.000 0.760 67 G HN -0.119 8.276 8.290 -0.189 -0.219 0.557 68 H N -2.442 116.513 119.070 -0.192 0.000 2.561 68 H HA -0.138 4.315 4.556 -0.172 0.000 0.278 68 H C 1.061 176.220 175.328 -0.281 0.000 1.014 68 H CA 0.727 56.616 56.048 -0.266 0.000 1.211 68 H CB -0.374 29.156 29.762 -0.386 0.000 1.365 68 H HN -0.713 7.310 8.280 -0.390 0.023 0.594 69 F N -0.816 119.061 119.950 -0.121 0.000 2.147 69 F HA -0.070 4.502 4.527 0.075 0.000 0.291 69 F C 1.304 177.117 175.800 0.021 0.000 1.093 69 F CA 2.682 60.670 58.000 -0.020 0.000 1.263 69 F CB 0.481 39.431 39.000 -0.083 0.000 1.036 69 F HN -0.353 7.717 8.300 -0.298 0.051 0.481 70 D N -2.042 118.468 120.400 0.183 0.000 2.844 70 D HA -0.020 4.757 4.640 0.227 0.000 0.271 70 D C -0.820 175.641 176.300 0.269 0.000 1.386 70 D CA 1.917 56.044 54.000 0.212 0.000 1.053 70 D CB 1.284 42.222 40.800 0.230 0.000 1.107 70 D HN -0.426 8.018 8.370 0.124 0.000 0.395 71 F N -3.146 116.881 119.950 0.129 0.000 2.585 71 F HA 0.404 4.998 4.527 0.111 0.000 0.319 71 F C -1.713 174.195 175.800 0.180 0.000 1.165 71 F CA -1.940 56.141 58.000 0.136 0.000 0.949 71 F CB 2.065 41.139 39.000 0.123 0.000 1.218 71 F HN -0.548 7.563 8.300 -0.315 0.000 0.453 72 S N 3.007 118.843 115.700 0.227 0.000 2.549 72 S HA 0.145 4.707 4.470 0.152 0.000 0.280 72 S C -1.542 173.229 174.600 0.286 0.000 1.109 72 S CA -0.758 57.531 58.200 0.148 0.000 0.905 72 S CB 1.673 64.836 63.200 -0.061 0.000 1.081 72 S HN 0.004 8.453 8.310 0.232 0.000 0.477 73 F N 1.028 120.970 119.950 -0.014 0.000 2.730 73 F HA 0.270 4.800 4.527 0.004 0.000 0.335 73 F C -0.700 175.080 175.800 -0.032 0.000 1.212 73 F CA -1.228 56.773 58.000 0.001 0.000 1.016 73 F CB 1.536 40.562 39.000 0.044 0.000 1.290 73 F HN -0.100 8.069 8.300 -0.217 0.000 0.495 74 G N 2.744 111.526 108.800 -0.030 0.000 3.452 74 G HA2 -0.032 3.818 3.960 -0.184 0.000 0.258 74 G HA3 -0.032 3.896 3.960 -0.053 0.000 0.258 74 G C -0.296 174.626 174.900 0.037 0.000 1.305 74 G CA -0.606 44.450 45.100 -0.072 0.000 1.514 74 G HN 0.426 8.735 8.290 0.033 0.000 0.593 75 L N -0.980 120.321 121.223 0.129 0.000 2.083 75 L HA -0.191 4.258 4.340 0.181 0.000 0.209 75 L C 0.128 177.094 176.870 0.161 0.000 1.083 75 L CA 1.352 56.314 54.840 0.204 0.000 0.752 75 L CB 0.416 42.692 42.059 0.361 0.000 0.899 75 L HN -0.897 7.312 8.230 0.146 0.109 0.433 76 E N -0.761 119.502 120.200 0.105 0.000 2.238 76 E HA -0.202 4.238 4.350 0.149 0.000 0.264 76 E C -0.643 176.035 176.600 0.131 0.000 1.136 76 E CA -0.168 56.299 56.400 0.113 0.000 0.929 76 E CB -0.347 29.393 29.700 0.067 0.000 1.010 76 E HN -0.046 8.340 8.360 0.044 0.000 0.440 77 H N 7.802 126.930 119.070 0.097 0.000 3.356 77 H HA -0.199 4.421 4.556 0.107 0.000 0.260 77 H C -0.314 175.124 175.328 0.182 0.000 1.570 77 H CA 0.419 56.537 56.048 0.117 0.000 1.547 77 H CB -1.029 28.792 29.762 0.098 0.000 1.774 77 H HN 0.442 8.884 8.280 0.271 0.000 0.542 78 H N 6.135 125.130 119.070 -0.125 0.000 3.115 78 H HA -0.447 4.076 4.556 -0.055 0.000 0.298 78 H C -1.908 173.452 175.328 0.053 0.000 0.859 78 H CA 0.655 56.651 56.048 -0.087 0.000 0.932 78 H CB -0.772 28.859 29.762 -0.219 0.000 1.548 78 H HN -0.087 8.161 8.280 0.009 0.037 0.323 79 H N 7.512 126.401 119.070 -0.302 0.000 3.082 79 H HA -0.098 4.377 4.556 -0.134 0.000 0.275 79 H C -1.137 173.938 175.328 -0.421 0.000 1.032 79 H CA 0.023 55.913 56.048 -0.263 0.000 1.477 79 H CB 0.041 29.697 29.762 -0.176 0.000 1.520 79 H HN -0.281 8.110 8.280 -0.081 -0.160 0.521 80 H N 5.738 124.474 119.070 -0.557 0.000 2.771 80 H HA -0.048 4.363 4.556 -0.241 0.000 0.364 80 H C -0.595 174.438 175.328 -0.492 0.000 1.133 80 H CA -0.887 54.928 56.048 -0.388 0.000 1.423 80 H CB 0.764 30.407 29.762 -0.199 0.000 1.425 80 H HN 0.101 8.198 8.280 -0.305 0.000 0.606 81 H N -0.283 118.714 119.070 -0.121 0.000 2.509 81 H HA -0.022 4.437 4.556 -0.161 0.000 0.360 81 H C -0.681 174.694 175.328 0.079 0.000 1.398 81 H CA -0.258 55.747 56.048 -0.071 0.000 1.429 81 H CB 1.288 31.054 29.762 0.006 0.000 1.611 81 H HN 0.208 8.412 8.280 -0.127 0.000 0.606 82 H N 0.000 119.146 119.070 0.127 0.000 2.539 82 H HA 0.000 4.595 4.556 0.066 0.000 0.296 82 H CA 0.000 56.109 56.048 0.101 0.000 1.023 82 H CB 0.000 29.792 29.762 0.051 0.000 1.292 82 H HN 0.000 8.354 8.280 0.314 0.114 0.496