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 2rq8_1_A DATA FIRST_RESID 0 DATA SEQUENCE MLIEVEKPLP GVEVFVGETA HFEIELSEPD VHGQWKLKGQ PLAASPDCEI DATA SEQUENCE IEDGKKHILI LHNCQLGMTG EVSFQAANTK SAANLKVKEL LEHHHHHH 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 0 M HA 0.000 4.477 4.480 -0.005 0.000 0.227 0 M C 0.000 176.295 176.300 -0.008 0.000 1.140 0 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 0 M CB 0.000 32.597 32.600 -0.006 0.000 1.302 1 L N 2.444 123.662 121.223 -0.008 0.000 2.334 1 L HA 0.266 4.597 4.340 -0.014 0.000 0.275 1 L C -0.622 176.242 176.870 -0.010 0.000 1.036 1 L CA -0.661 54.172 54.840 -0.012 0.000 0.807 1 L CB 1.077 43.128 42.059 -0.013 0.000 1.231 1 L HN -0.148 8.078 8.230 -0.007 0.000 0.438 2 I N 1.283 121.844 120.570 -0.015 0.000 2.668 2 I HA -0.074 4.093 4.170 -0.005 0.000 0.285 2 I C -0.418 175.695 176.117 -0.007 0.000 1.168 2 I CA -0.176 61.117 61.300 -0.012 0.000 1.424 2 I CB -0.278 37.708 38.000 -0.023 0.000 1.377 2 I HN -0.006 8.192 8.210 -0.020 0.000 0.560 3 E N 7.884 128.086 120.200 0.005 0.000 2.246 3 E HA 0.192 4.546 4.350 0.006 0.000 0.266 3 E C -1.377 175.238 176.600 0.025 0.000 0.880 3 E CA -1.463 54.943 56.400 0.010 0.000 0.762 3 E CB 2.523 32.228 29.700 0.008 0.000 1.180 3 E HN 0.220 8.584 8.360 0.008 0.000 0.416 4 V N 5.563 125.496 119.914 0.032 0.000 2.673 4 V HA -0.201 4.088 4.120 0.068 -0.128 0.303 4 V C 0.076 176.195 176.094 0.042 0.000 1.046 4 V CA 1.373 63.704 62.300 0.051 0.000 1.126 4 V CB 0.459 32.318 31.823 0.059 0.000 0.934 4 V HN 0.387 8.592 8.190 0.025 0.000 0.487 5 E N 8.890 129.119 120.200 0.047 0.000 2.290 5 E HA 0.033 4.400 4.350 0.027 0.000 0.197 5 E C -0.843 175.777 176.600 0.034 0.000 0.948 5 E CA 0.540 56.960 56.400 0.034 0.000 0.895 5 E CB 1.427 31.144 29.700 0.029 0.000 0.865 5 E HN 0.378 8.639 8.360 0.061 0.136 0.486 6 K N 0.176 120.603 120.400 0.045 0.000 2.827 6 K HA 0.491 4.832 4.320 0.035 0.000 0.186 6 K C -2.695 173.940 176.600 0.058 0.000 1.093 6 K CA -3.177 53.136 56.287 0.043 0.000 0.993 6 K CB 1.442 33.964 32.500 0.037 0.000 1.199 6 K HN -0.713 7.571 8.250 0.057 0.000 0.598 7 P HA -0.004 4.463 4.420 0.078 0.000 0.275 7 P C -1.196 176.148 177.300 0.075 0.000 1.270 7 P CA -0.435 62.706 63.100 0.068 0.000 0.791 7 P CB 0.833 32.566 31.700 0.056 0.000 1.089 8 L N -1.048 120.229 121.223 0.090 0.000 2.371 8 L HA 0.358 4.754 4.340 0.094 0.000 0.262 8 L C -0.932 175.988 176.870 0.084 0.000 1.054 8 L CA -1.931 52.973 54.840 0.106 0.000 0.924 8 L CB -1.514 40.647 42.059 0.170 0.000 1.295 8 L HN -0.024 8.260 8.230 0.091 0.000 0.441 9 P HA -0.034 4.413 4.420 0.045 0.000 0.234 9 P C -0.239 177.090 177.300 0.048 0.000 1.167 9 P CA 0.278 63.406 63.100 0.047 0.000 0.763 9 P CB 0.495 32.215 31.700 0.034 0.000 0.835 10 G N -1.155 107.680 108.800 0.059 0.000 1.930 10 G HA2 -0.014 3.984 3.960 0.063 0.000 0.286 10 G HA3 -0.014 3.968 3.960 0.036 0.000 0.286 10 G C -1.952 172.984 174.900 0.059 0.000 2.113 10 G CA 0.063 45.196 45.100 0.055 0.000 0.875 10 G HN -0.539 7.716 8.290 0.070 0.077 0.543 11 V N 4.278 124.251 119.914 0.097 0.000 2.617 11 V HA 0.220 4.362 4.120 0.036 0.000 0.298 11 V C -1.038 175.068 176.094 0.020 0.000 1.048 11 V CA -1.612 60.738 62.300 0.083 0.000 0.964 11 V CB 2.212 34.180 31.823 0.242 0.000 1.004 11 V HN -0.277 7.986 8.190 0.123 0.000 0.466 12 E N 4.769 124.931 120.200 -0.063 0.000 2.210 12 E HA 0.437 4.742 4.350 -0.074 0.000 0.266 12 E C -0.973 175.520 176.600 -0.178 0.000 0.883 12 E CA -1.298 55.038 56.400 -0.107 0.000 0.761 12 E CB 1.802 31.428 29.700 -0.123 0.000 1.156 12 E HN -0.027 8.280 8.360 -0.088 0.000 0.412 13 V N -4.465 115.342 119.914 -0.179 0.000 3.232 13 V HA 0.673 4.651 4.120 -0.237 0.000 0.303 13 V C -1.767 174.215 176.094 -0.187 0.000 1.311 13 V CA -2.389 59.794 62.300 -0.194 0.000 1.061 13 V CB 3.179 34.914 31.823 -0.148 0.000 1.085 13 V HN 0.173 8.280 8.190 -0.138 0.000 0.447 14 F N -0.588 119.322 119.950 -0.067 0.000 2.370 14 F HA 0.206 4.712 4.527 -0.034 0.000 0.324 14 F C -0.683 175.097 175.800 -0.034 0.000 1.116 14 F CA -0.171 57.801 58.000 -0.047 0.000 1.123 14 F CB 1.754 40.720 39.000 -0.057 0.000 1.238 14 F HN -0.131 8.203 8.300 0.057 0.000 0.536 15 V N 2.512 122.588 119.914 0.269 0.000 2.446 15 V HA -0.215 3.966 4.120 0.103 0.000 0.276 15 V C 0.434 176.579 176.094 0.084 0.000 1.030 15 V CA -1.111 61.268 62.300 0.131 0.000 1.033 15 V CB -0.099 31.787 31.823 0.106 0.000 0.993 15 V HN -0.275 8.159 8.190 0.406 0.000 0.477 16 G N 9.672 118.509 108.800 0.062 0.000 2.366 16 G HA2 -0.416 3.570 3.960 0.041 0.000 0.299 16 G HA3 -0.416 3.562 3.960 0.030 0.000 0.299 16 G C -0.916 173.999 174.900 0.025 0.000 1.020 16 G CA 0.586 45.709 45.100 0.039 0.000 1.026 16 G HN 0.295 8.625 8.290 0.066 0.000 0.512 17 E N -1.287 118.931 120.200 0.030 0.000 3.139 17 E HA 0.262 4.604 4.350 -0.013 0.000 0.230 17 E C -0.518 176.047 176.600 -0.059 0.000 1.162 17 E CA -0.077 56.323 56.400 0.000 0.000 0.976 17 E CB 1.807 31.526 29.700 0.031 0.000 3.084 17 E HN -0.242 8.145 8.360 0.045 0.000 0.569 18 T N 1.201 115.703 114.554 -0.088 0.000 2.900 18 T HA 0.391 4.601 4.350 -0.401 -0.101 0.295 18 T C -2.204 172.331 174.700 -0.274 0.000 1.044 18 T CA -0.833 61.105 62.100 -0.271 0.000 0.995 18 T CB 2.408 71.095 68.868 -0.301 0.000 1.072 18 T HN -0.215 8.030 8.240 0.007 0.000 0.473 19 A N 2.149 124.734 122.820 -0.392 0.000 2.363 19 A HA 0.423 4.472 4.320 -0.453 0.000 0.296 19 A C -2.097 175.096 177.584 -0.651 0.000 1.237 19 A CA -0.914 50.867 52.037 -0.426 0.000 0.773 19 A CB 2.188 21.158 19.000 -0.050 0.000 1.153 19 A HN 0.163 8.017 8.150 -0.493 0.000 0.473 20 H N 6.260 124.885 119.070 -0.742 0.000 2.519 20 H HA 0.349 4.642 4.556 -0.437 0.000 0.316 20 H C -1.332 173.475 175.328 -0.868 0.000 1.065 20 H CA -0.934 54.751 56.048 -0.606 0.000 1.264 20 H CB 0.703 30.247 29.762 -0.364 0.000 1.413 20 H HN 0.351 8.261 8.280 -0.616 0.000 0.465 21 F N 5.060 124.962 119.950 -0.079 0.000 2.536 21 F HA 0.231 4.741 4.527 -0.027 0.000 0.322 21 F C -1.795 173.941 175.800 -0.108 0.000 1.144 21 F CA -0.857 57.069 58.000 -0.123 0.000 0.924 21 F CB 3.388 42.255 39.000 -0.222 0.000 1.181 21 F HN -0.141 8.105 8.300 -0.090 0.000 0.438 22 E N 4.377 124.678 120.200 0.169 0.000 2.275 22 E HA 0.971 5.708 4.350 0.215 -0.258 0.270 22 E C -1.774 174.921 176.600 0.158 0.000 0.882 22 E CA -1.958 54.532 56.400 0.150 0.000 0.758 22 E CB 4.190 33.909 29.700 0.031 0.000 1.195 22 E HN 0.229 8.689 8.360 0.166 0.000 0.419 23 I N -0.261 120.406 120.570 0.163 0.000 3.191 23 I HA 0.741 5.124 4.170 0.092 -0.158 0.313 23 I C -2.367 173.821 176.117 0.118 0.000 1.193 23 I CA -2.803 58.562 61.300 0.109 0.000 0.968 23 I CB 3.975 42.008 38.000 0.055 0.000 1.262 23 I HN -0.351 7.987 8.210 0.214 0.000 0.456 24 E N -0.174 120.085 120.200 0.099 0.000 2.256 24 E HA 0.355 4.755 4.350 0.083 0.000 0.267 24 E C -0.609 176.061 176.600 0.117 0.000 0.892 24 E CA -1.410 55.043 56.400 0.088 0.000 0.775 24 E CB 3.365 33.091 29.700 0.043 0.000 1.207 24 E HN -0.315 8.096 8.360 0.086 0.000 0.420 25 L N 1.643 122.943 121.223 0.128 0.000 2.966 25 L HA 0.336 4.738 4.340 0.102 0.000 0.262 25 L C -0.469 176.438 176.870 0.062 0.000 1.165 25 L CA -0.877 54.035 54.840 0.119 0.000 0.978 25 L CB 0.691 42.862 42.059 0.188 0.000 1.337 25 L HN 0.702 8.996 8.230 0.107 0.000 0.563 26 S N -4.334 111.390 115.700 0.040 0.000 3.473 26 S HA -0.345 4.129 4.470 0.008 0.000 0.339 26 S C -0.956 173.650 174.600 0.010 0.000 1.148 26 S CA 1.142 59.352 58.200 0.017 0.000 0.969 26 S CB -0.577 62.633 63.200 0.016 0.000 0.936 26 S HN 0.141 8.476 8.310 0.041 0.000 0.530 27 E N -2.294 117.913 120.200 0.012 0.000 2.829 27 E HA 0.290 4.634 4.350 -0.010 0.000 0.350 27 E C -1.649 174.936 176.600 -0.025 0.000 1.119 27 E CA -2.096 54.302 56.400 -0.002 0.000 0.764 27 E CB 0.427 30.130 29.700 0.005 0.000 1.576 27 E HN -0.262 8.078 8.360 0.025 0.035 0.379 28 P HA 0.075 4.411 4.420 -0.140 0.000 0.234 28 P C -0.461 176.757 177.300 -0.137 0.000 1.167 28 P CA 1.203 64.240 63.100 -0.104 0.000 0.763 28 P CB 0.218 31.873 31.700 -0.076 0.000 0.835 29 D N -2.100 118.251 120.400 -0.082 0.000 2.264 29 D HA -0.122 4.492 4.640 -0.044 0.000 0.208 29 D C -0.045 176.205 176.300 -0.084 0.000 0.966 29 D CA 1.207 55.172 54.000 -0.059 0.000 0.864 29 D CB 0.551 41.339 40.800 -0.020 0.000 0.933 29 D HN 0.284 8.544 8.370 -0.054 0.078 0.499 30 V N -5.330 114.505 119.914 -0.131 0.000 3.182 30 V HA 0.358 4.489 4.120 0.018 0.000 0.311 30 V C -1.530 174.395 176.094 -0.281 0.000 1.221 30 V CA -1.971 60.273 62.300 -0.093 0.000 1.060 30 V CB 2.672 34.493 31.823 -0.002 0.000 1.164 30 V HN -0.650 7.434 8.190 -0.112 0.039 0.466 31 H N -3.891 115.242 119.070 0.106 0.000 3.220 31 H HA 0.617 5.429 4.556 0.427 0.000 0.299 31 H C -0.379 174.890 175.328 -0.098 0.000 1.604 31 H CA -1.299 54.838 56.048 0.148 0.000 1.260 31 H CB 3.588 33.438 29.762 0.147 0.000 1.846 31 H HN -0.115 8.272 8.280 0.178 0.000 0.632 32 G N -3.463 105.291 108.800 -0.077 0.000 2.788 32 G HA2 0.337 4.094 3.960 -0.378 0.000 0.293 32 G HA3 0.337 3.946 3.960 -0.630 -0.027 0.293 32 G C -2.531 172.218 174.900 -0.250 0.000 1.392 32 G CA -0.110 44.766 45.100 -0.372 0.000 0.810 32 G HN -0.033 8.313 8.290 0.092 0.000 0.508 33 Q N -0.743 118.749 119.800 -0.512 0.000 2.389 33 Q HA 0.402 4.766 4.340 0.040 0.000 0.277 33 Q C -1.685 174.163 176.000 -0.253 0.000 1.082 33 Q CA -1.451 54.227 55.803 -0.209 0.000 0.810 33 Q CB 4.689 33.349 28.738 -0.129 0.000 1.374 33 Q HN 0.647 8.236 8.270 -0.954 0.109 0.422 34 W N 2.407 123.823 121.300 0.194 0.000 2.376 34 W HA 0.277 5.141 4.660 0.341 0.000 0.312 34 W C -0.866 175.699 176.519 0.076 0.000 1.060 34 W CA -1.191 56.286 57.345 0.220 0.000 1.221 34 W CB 1.221 30.798 29.460 0.196 0.000 1.281 34 W HN 0.335 8.794 8.180 0.466 0.000 0.456 35 K N 0.842 121.368 120.400 0.211 0.000 2.270 35 K HA 0.450 4.839 4.320 0.115 0.000 0.255 35 K C -1.831 174.827 176.600 0.096 0.000 0.936 35 K CA -0.994 55.359 56.287 0.110 0.000 0.809 35 K CB 2.057 34.575 32.500 0.030 0.000 1.131 35 K HN 0.615 8.980 8.250 0.191 0.000 0.427 36 L N 1.190 122.457 121.223 0.073 0.000 2.422 36 L HA 0.294 4.657 4.340 0.039 0.000 0.264 36 L C 0.336 177.227 176.870 0.036 0.000 0.984 36 L CA -2.088 52.782 54.840 0.050 0.000 0.819 36 L CB 2.674 44.766 42.059 0.055 0.000 1.330 36 L HN 0.356 8.629 8.230 0.072 0.000 0.410 37 K N 5.134 125.550 120.400 0.026 0.000 2.280 37 K HA -0.264 4.067 4.320 0.019 0.000 0.202 37 K C 0.847 177.462 176.600 0.024 0.000 1.047 37 K CA 1.754 58.054 56.287 0.021 0.000 0.942 37 K CB 0.241 32.751 32.500 0.018 0.000 0.739 37 K HN 0.794 9.058 8.250 0.023 0.000 0.457 38 G N 0.096 108.914 108.800 0.030 0.000 2.425 38 G HA2 -0.033 3.943 3.960 0.027 0.000 0.213 38 G HA3 -0.033 3.948 3.960 0.035 0.000 0.213 38 G C -0.130 174.789 174.900 0.032 0.000 1.201 38 G CA 0.290 45.408 45.100 0.031 0.000 0.799 38 G HN 0.063 8.332 8.290 0.033 0.041 0.534 39 Q N -0.114 119.710 119.800 0.039 0.000 2.312 39 Q HA 0.231 4.591 4.340 0.034 0.000 0.236 39 Q C -0.666 175.355 176.000 0.036 0.000 0.965 39 Q CA -1.895 53.932 55.803 0.040 0.000 0.894 39 Q CB 0.123 28.892 28.738 0.051 0.000 1.225 39 Q HN -0.234 8.062 8.270 0.044 0.000 0.478 40 P HA -0.038 4.395 4.420 0.022 0.000 0.215 40 P C -0.770 176.548 177.300 0.031 0.000 1.157 40 P CA 1.414 64.530 63.100 0.026 0.000 0.859 40 P CB 0.655 32.368 31.700 0.022 0.000 0.786 41 L N -5.274 115.973 121.223 0.041 0.000 2.461 41 L HA 0.421 4.788 4.340 0.046 0.000 0.242 41 L C -1.953 174.964 176.870 0.077 0.000 1.143 41 L CA -1.838 53.032 54.840 0.049 0.000 0.984 41 L CB 1.748 43.830 42.059 0.037 0.000 1.573 41 L HN -0.365 7.890 8.230 0.042 0.000 0.404 42 A N -1.796 121.082 122.820 0.097 0.000 2.271 42 A HA 0.282 4.748 4.320 0.171 -0.043 0.288 42 A C 0.070 177.726 177.584 0.120 0.000 1.094 42 A CA -0.021 52.106 52.037 0.150 0.000 0.828 42 A CB 0.498 19.623 19.000 0.208 0.000 1.091 42 A HN -0.075 8.122 8.150 0.078 0.000 0.493 43 A N -0.786 122.114 122.820 0.133 0.000 2.914 43 A HA -0.263 4.114 4.320 0.096 0.000 0.280 43 A C -0.696 176.926 177.584 0.064 0.000 1.447 43 A CA 0.554 52.648 52.037 0.095 0.000 0.759 43 A CB -1.757 17.296 19.000 0.088 0.000 1.034 43 A HN 0.479 8.730 8.150 0.168 0.000 0.529 44 S N -0.791 114.945 115.700 0.061 0.000 2.580 44 S HA -0.063 4.430 4.470 0.038 0.000 0.266 44 S C 0.614 175.228 174.600 0.024 0.000 1.354 44 S CA -1.008 57.217 58.200 0.042 0.000 1.008 44 S CB 0.538 63.766 63.200 0.046 0.000 0.898 44 S HN -0.160 8.195 8.310 0.075 0.000 0.555 45 P HA 0.018 4.433 4.420 -0.008 0.000 0.234 45 P C -1.506 175.771 177.300 -0.037 0.000 1.167 45 P CA 1.220 64.314 63.100 -0.010 0.000 0.763 45 P CB -0.171 31.523 31.700 -0.010 0.000 0.835 46 D N -4.197 116.185 120.400 -0.029 0.000 2.479 46 D HA 0.041 4.589 4.640 -0.152 0.000 0.218 46 D C -1.408 174.876 176.300 -0.025 0.000 1.177 46 D CA -0.687 53.267 54.000 -0.076 0.000 0.830 46 D CB 0.153 40.932 40.800 -0.035 0.000 1.014 46 D HN 0.254 8.547 8.370 -0.000 0.077 0.503 47 C N -1.418 117.899 119.300 0.027 0.000 3.154 47 C HA 0.600 5.309 4.460 0.224 -0.115 0.312 47 C C -1.428 173.596 174.990 0.057 0.000 1.349 47 C CA -1.308 57.769 59.018 0.098 0.000 1.518 47 C CB 4.635 32.423 27.740 0.080 0.000 1.934 47 C HN -0.434 7.628 8.230 0.010 0.174 0.462 48 E N 1.015 121.250 120.200 0.058 0.000 2.275 48 E HA 0.364 4.741 4.350 0.046 0.000 0.270 48 E C -2.090 174.522 176.600 0.019 0.000 0.882 48 E CA -1.160 55.267 56.400 0.044 0.000 0.758 48 E CB 4.047 33.781 29.700 0.057 0.000 1.195 48 E HN -0.028 8.367 8.360 0.057 0.000 0.419 49 I N 4.533 125.139 120.570 0.060 0.000 2.390 49 I HA 0.512 4.881 4.170 0.029 -0.181 0.283 49 I C -0.855 175.352 176.117 0.149 0.000 1.016 49 I CA -0.956 60.407 61.300 0.106 0.000 1.151 49 I CB 0.810 38.941 38.000 0.219 0.000 1.293 49 I HN 0.384 8.638 8.210 0.073 0.000 0.458 50 I N 8.474 129.130 120.570 0.143 0.000 2.441 50 I HA 0.271 4.524 4.170 0.138 0.000 0.295 50 I C -1.729 174.503 176.117 0.192 0.000 0.994 50 I CA -2.365 59.020 61.300 0.142 0.000 1.144 50 I CB 2.544 40.597 38.000 0.089 0.000 1.314 50 I HN 0.457 8.733 8.210 0.110 0.000 0.445 51 E N 5.716 126.030 120.200 0.191 0.000 2.149 51 E HA 0.302 4.873 4.350 0.148 -0.132 0.255 51 E C -1.209 175.438 176.600 0.079 0.000 0.888 51 E CA -2.251 54.255 56.400 0.178 0.000 0.742 51 E CB 0.385 30.296 29.700 0.351 0.000 1.164 51 E HN 0.390 8.852 8.360 0.169 0.000 0.422 52 D N 5.855 126.263 120.400 0.014 0.000 2.428 52 D HA 0.039 4.691 4.640 0.019 0.000 0.221 52 D C 0.197 176.470 176.300 -0.044 0.000 1.123 52 D CA -0.678 53.321 54.000 -0.003 0.000 0.869 52 D CB 0.719 41.517 40.800 -0.003 0.000 1.032 52 D HN -0.333 8.039 8.370 0.003 0.000 0.506 53 G N 6.803 115.583 108.800 -0.034 0.000 3.031 53 G HA2 -0.448 3.492 3.960 -0.033 0.000 0.289 53 G HA3 -0.448 3.480 3.960 -0.053 0.000 0.289 53 G C -0.654 174.179 174.900 -0.112 0.000 1.393 53 G CA 1.285 46.352 45.100 -0.055 0.000 1.010 53 G HN 0.063 8.351 8.290 -0.003 0.000 0.579 54 K N 3.926 124.239 120.400 -0.145 0.000 2.435 54 K HA 0.104 4.301 4.320 -0.206 0.000 0.199 54 K C -0.200 176.171 176.600 -0.381 0.000 1.153 54 K CA 0.110 56.280 56.287 -0.195 0.000 0.974 54 K CB 1.514 33.960 32.500 -0.090 0.000 0.997 54 K HN 0.022 8.204 8.250 -0.114 0.000 0.547 55 K N 0.069 120.284 120.400 -0.309 0.000 2.126 55 K HA 0.342 4.680 4.320 -0.210 -0.144 0.257 55 K C -0.760 175.570 176.600 -0.449 0.000 1.007 55 K CA -0.557 55.559 56.287 -0.285 0.000 0.928 55 K CB 1.449 33.901 32.500 -0.081 0.000 1.013 55 K HN -0.998 7.135 8.250 -0.194 0.000 0.473 56 H N -1.803 117.360 119.070 0.155 0.000 2.609 56 H HA 0.503 5.338 4.556 0.245 -0.132 0.344 56 H C -1.326 174.189 175.328 0.313 0.000 1.040 56 H CA -0.904 55.313 56.048 0.281 0.000 1.216 56 H CB 2.619 32.614 29.762 0.389 0.000 1.529 56 H HN -0.273 8.117 8.280 0.183 0.000 0.519 57 I N 3.788 124.519 120.570 0.269 0.000 2.441 57 I HA 0.891 5.315 4.170 0.021 -0.241 0.295 57 I C -2.705 173.316 176.117 -0.161 0.000 0.994 57 I CA -2.509 58.820 61.300 0.048 0.000 1.144 57 I CB 3.672 41.688 38.000 0.026 0.000 1.314 57 I HN 0.905 9.270 8.210 0.257 0.000 0.445 58 L N 9.284 130.205 121.223 -0.504 0.000 2.372 58 L HA 0.800 5.076 4.340 -0.442 -0.201 0.274 58 L C -2.240 174.449 176.870 -0.300 0.000 0.988 58 L CA -1.882 52.557 54.840 -0.669 0.000 0.833 58 L CB 3.224 44.244 42.059 -1.731 0.000 1.236 58 L HN 0.221 8.183 8.230 -0.446 0.000 0.410 59 I N 6.817 127.274 120.570 -0.189 0.000 2.297 59 I HA 0.390 4.570 4.170 -0.367 -0.230 0.291 59 I C -1.872 174.152 176.117 -0.154 0.000 1.033 59 I CA -0.973 60.182 61.300 -0.242 0.000 1.253 59 I CB 0.188 38.057 38.000 -0.219 0.000 1.396 59 I HN 0.328 8.451 8.210 -0.145 0.000 0.476 60 L N 7.376 128.499 121.223 -0.167 0.000 2.265 60 L HA 0.321 4.699 4.340 0.064 0.000 0.289 60 L C -1.214 175.573 176.870 -0.137 0.000 1.033 60 L CA -1.973 52.850 54.840 -0.029 0.000 0.814 60 L CB 1.073 43.192 42.059 0.099 0.000 1.203 60 L HN 0.340 8.324 8.230 -0.215 0.116 0.423 61 H N 6.917 125.966 119.070 -0.035 0.000 2.502 61 H HA 0.232 4.922 4.556 -0.050 -0.163 0.327 61 H C -0.039 175.284 175.328 -0.008 0.000 1.099 61 H CA -0.709 55.318 56.048 -0.035 0.000 1.323 61 H CB 1.107 30.846 29.762 -0.039 0.000 1.450 61 H HN -0.184 8.276 8.280 0.300 0.000 0.502 62 N N 0.700 119.451 118.700 0.085 0.000 2.573 62 N HA -0.417 4.238 4.740 0.046 0.113 0.275 62 N C -1.366 174.178 175.510 0.056 0.000 1.208 62 N CA 1.199 54.286 53.050 0.061 0.000 0.688 62 N CB -1.258 37.266 38.487 0.062 0.000 0.882 62 N HN 0.192 8.604 8.380 0.053 0.000 0.548 63 C N 1.538 120.869 119.300 0.052 0.000 2.478 63 C HA 0.050 4.550 4.460 0.068 0.000 0.471 63 C C -0.667 174.358 174.990 0.059 0.000 1.146 63 C CA -0.168 58.888 59.018 0.064 0.000 1.532 63 C CB -2.477 25.313 27.740 0.082 0.000 1.622 63 C HN 0.580 8.836 8.230 0.043 0.000 0.568 64 Q N 3.355 123.185 119.800 0.049 0.000 2.571 64 Q HA 0.121 4.488 4.340 0.045 0.000 0.222 64 Q C -0.757 175.267 176.000 0.040 0.000 1.167 64 Q CA -0.282 55.546 55.803 0.042 0.000 0.966 64 Q CB -1.147 27.611 28.738 0.034 0.000 1.274 64 Q HN 0.044 8.296 8.270 0.047 0.046 0.552 65 L N 2.109 123.358 121.223 0.043 0.000 2.749 65 L HA 0.213 4.574 4.340 0.034 0.000 0.242 65 L C -0.170 176.721 176.870 0.034 0.000 1.103 65 L CA -0.229 54.634 54.840 0.038 0.000 0.906 65 L CB 1.018 43.103 42.059 0.043 0.000 1.228 65 L HN 0.036 8.295 8.230 0.048 0.000 0.517 66 G N -2.097 106.724 108.800 0.036 0.000 2.265 66 G HA2 -0.102 3.877 3.960 0.030 0.000 0.246 66 G HA3 -0.102 3.875 3.960 0.028 0.000 0.246 66 G C -0.540 174.381 174.900 0.034 0.000 1.299 66 G CA -0.581 44.538 45.100 0.032 0.000 1.117 66 G HN -0.546 7.768 8.290 0.040 0.000 0.485 67 M N 1.936 121.554 119.600 0.030 0.000 2.358 67 M HA -0.157 4.342 4.480 0.030 0.000 0.264 67 M C -0.706 175.613 176.300 0.031 0.000 1.064 67 M CA 1.977 57.295 55.300 0.029 0.000 1.093 67 M CB 0.412 33.026 32.600 0.024 0.000 1.401 67 M HN 0.156 8.462 8.290 0.026 0.000 0.440 68 T N -9.001 105.573 114.554 0.034 0.000 2.830 68 T HA 0.317 4.796 4.350 0.043 -0.103 0.322 68 T C -1.275 173.451 174.700 0.042 0.000 1.501 68 T CA -1.433 60.691 62.100 0.039 0.000 1.036 68 T CB 3.869 72.757 68.868 0.033 0.000 1.379 68 T HN -0.922 7.291 8.240 0.032 0.047 0.493 69 G N -0.437 108.395 108.800 0.053 0.000 2.563 69 G HA2 0.361 4.344 3.960 0.039 0.000 0.302 69 G HA3 0.361 4.357 3.960 0.060 0.000 0.302 69 G C -3.018 171.907 174.900 0.041 0.000 1.301 69 G CA -0.814 44.316 45.100 0.049 0.000 0.965 69 G HN -0.055 8.272 8.290 0.061 0.000 0.480 70 E N 2.234 122.449 120.200 0.024 0.000 2.092 70 E HA 0.325 4.685 4.350 0.016 0.000 0.271 70 E C -1.107 175.486 176.600 -0.011 0.000 0.919 70 E CA -1.121 55.285 56.400 0.011 0.000 0.760 70 E CB 1.769 31.476 29.700 0.012 0.000 1.106 70 E HN 0.161 8.536 8.360 0.024 0.000 0.408 71 V N 7.614 127.499 119.914 -0.048 0.000 2.481 71 V HA 0.143 4.219 4.120 -0.072 0.000 0.286 71 V C -2.208 173.869 176.094 -0.028 0.000 1.042 71 V CA -0.498 61.742 62.300 -0.101 0.000 0.928 71 V CB 2.518 34.124 31.823 -0.362 0.000 0.986 71 V HN -0.092 8.075 8.190 -0.039 0.000 0.462 72 S N 8.558 124.269 115.700 0.017 0.000 2.478 72 S HA 0.627 5.266 4.470 0.027 -0.153 0.312 72 S C -2.043 172.610 174.600 0.089 0.000 1.094 72 S CA -0.779 57.441 58.200 0.034 0.000 1.081 72 S CB 1.555 64.756 63.200 0.003 0.000 1.007 72 S HN -0.153 8.170 8.310 0.022 0.000 0.475 73 F N 7.107 126.969 119.950 -0.147 0.000 2.529 73 F HA 0.530 4.987 4.527 -0.314 -0.118 0.320 73 F C -2.657 172.949 175.800 -0.323 0.000 1.118 73 F CA -1.698 56.103 58.000 -0.333 0.000 0.915 73 F CB 4.332 42.968 39.000 -0.606 0.000 1.161 73 F HN 0.961 9.198 8.300 0.074 0.108 0.445 74 Q N 6.926 125.980 119.800 -1.244 0.000 2.333 74 Q HA 0.540 4.690 4.340 -0.689 -0.224 0.265 74 Q C -1.884 173.301 176.000 -1.359 0.000 0.989 74 Q CA -1.889 53.329 55.803 -0.976 0.000 0.842 74 Q CB 3.855 32.278 28.738 -0.526 0.000 1.262 74 Q HN 0.473 8.014 8.270 -1.216 0.000 0.451 75 A N 5.487 127.752 122.820 -0.925 0.000 2.508 75 A HA 0.399 4.291 4.320 -0.714 0.000 0.336 75 A C -1.980 175.430 177.584 -0.290 0.000 1.360 75 A CA -1.370 50.305 52.037 -0.603 0.000 0.841 75 A CB 0.614 19.458 19.000 -0.259 0.000 1.136 75 A HN -0.020 7.743 8.150 -0.645 0.000 0.489 76 A N 3.882 126.557 122.820 -0.242 0.000 2.237 76 A HA -0.335 3.917 4.320 -0.113 0.000 0.281 76 A C 0.118 177.625 177.584 -0.130 0.000 1.414 76 A CA 0.260 52.216 52.037 -0.135 0.000 0.733 76 A CB -1.333 17.621 19.000 -0.076 0.000 1.168 76 A HN 0.382 8.357 8.150 -0.291 0.000 0.347 77 N N -3.077 115.535 118.700 -0.146 0.000 2.721 77 N HA -0.368 4.296 4.740 -0.128 0.000 0.249 77 N C -1.692 173.744 175.510 -0.122 0.000 1.072 77 N CA 0.960 53.938 53.050 -0.121 0.000 0.710 77 N CB -0.603 37.836 38.487 -0.080 0.000 0.993 77 N HN 0.306 8.587 8.380 -0.166 0.000 0.547 78 T N -1.839 112.613 114.554 -0.170 0.000 2.863 78 T HA 0.059 4.347 4.350 -0.103 0.000 0.285 78 T C -1.646 172.951 174.700 -0.171 0.000 1.009 78 T CA -0.681 61.332 62.100 -0.146 0.000 0.989 78 T CB 1.911 70.700 68.868 -0.132 0.000 1.004 78 T HN -0.530 7.559 8.240 -0.230 0.013 0.455 79 K N 4.829 125.162 120.400 -0.111 0.000 2.262 79 K HA 0.201 4.444 4.320 -0.128 0.000 0.282 79 K C -0.940 175.621 176.600 -0.065 0.000 1.066 79 K CA -0.200 56.029 56.287 -0.097 0.000 0.901 79 K CB 0.589 33.051 32.500 -0.063 0.000 1.089 79 K HN 0.363 8.563 8.250 -0.084 0.000 0.476 80 S N 6.817 122.478 115.700 -0.064 0.000 2.647 80 S HA 0.267 4.747 4.470 0.017 0.000 0.300 80 S C -2.080 172.538 174.600 0.029 0.000 1.129 80 S CA -0.603 57.604 58.200 0.012 0.000 1.029 80 S CB 2.448 65.708 63.200 0.100 0.000 1.007 80 S HN 0.051 8.296 8.310 -0.108 0.000 0.484 81 A N 5.959 128.797 122.820 0.030 0.000 2.398 81 A HA 0.869 5.390 4.320 0.029 -0.184 0.301 81 A C -1.711 175.894 177.584 0.036 0.000 1.041 81 A CA -1.053 51.000 52.037 0.026 0.000 0.711 81 A CB 2.795 21.801 19.000 0.010 0.000 1.240 81 A HN 0.464 8.631 8.150 0.028 0.000 0.420 82 A N 2.041 124.882 122.820 0.035 0.000 2.469 82 A HA 0.385 4.736 4.320 0.051 0.000 0.299 82 A C -2.356 175.256 177.584 0.047 0.000 1.098 82 A CA -1.326 50.742 52.037 0.051 0.000 0.737 82 A CB 3.257 22.307 19.000 0.084 0.000 1.312 82 A HN 0.298 8.460 8.150 0.020 0.000 0.414 83 N N -0.966 117.771 118.700 0.062 0.000 2.498 83 N HA 0.314 5.083 4.740 0.049 0.000 0.287 83 N C -1.379 174.189 175.510 0.097 0.000 1.097 83 N CA -0.068 53.019 53.050 0.062 0.000 0.973 83 N CB 2.473 40.989 38.487 0.048 0.000 1.153 83 N HN 0.403 8.821 8.380 0.065 0.000 0.472 84 L N 1.544 122.825 121.223 0.097 0.000 2.322 84 L HA 0.367 4.817 4.340 0.184 0.000 0.281 84 L C -1.647 175.272 176.870 0.083 0.000 1.014 84 L CA -1.586 53.337 54.840 0.137 0.000 0.815 84 L CB 2.842 45.005 42.059 0.172 0.000 1.247 84 L HN 0.466 8.739 8.230 0.072 0.000 0.421 85 K N 7.755 128.192 120.400 0.061 0.000 2.334 85 K HA 0.211 4.548 4.320 0.028 0.000 0.265 85 K C -1.763 174.840 176.600 0.005 0.000 1.039 85 K CA -1.376 54.925 56.287 0.023 0.000 0.920 85 K CB 1.043 33.543 32.500 0.000 0.000 1.160 85 K HN -0.020 8.273 8.250 0.070 0.000 0.451 86 V N 8.061 127.987 119.914 0.021 0.000 2.488 86 V HA -0.003 4.240 4.120 0.020 -0.111 0.277 86 V C -0.002 176.101 176.094 0.015 0.000 1.046 86 V CA -0.587 61.728 62.300 0.025 0.000 0.986 86 V CB -0.610 31.242 31.823 0.047 0.000 0.989 86 V HN 0.029 8.237 8.190 0.030 0.000 0.475 87 K N 8.093 128.495 120.400 0.004 0.000 2.098 87 K HA 0.123 4.446 4.320 0.006 0.000 0.258 87 K C -0.982 175.714 176.600 0.159 0.000 0.973 87 K CA -2.137 54.160 56.287 0.016 0.000 0.898 87 K CB 2.265 34.644 32.500 -0.200 0.000 1.057 87 K HN 0.004 8.251 8.250 -0.005 0.000 0.447 88 E N 1.894 122.185 120.200 0.152 0.000 2.130 88 E HA 0.030 4.457 4.350 0.130 0.000 0.284 88 E C -0.513 176.201 176.600 0.190 0.000 1.018 88 E CA -1.827 54.661 56.400 0.147 0.000 0.817 88 E CB 0.361 30.118 29.700 0.096 0.000 1.078 88 E HN 0.188 8.616 8.360 0.114 0.000 0.396 89 L N 5.097 126.397 121.223 0.129 0.000 2.742 89 L HA -0.147 4.173 4.340 -0.032 0.000 0.275 89 L C -0.345 176.501 176.870 -0.041 0.000 1.141 89 L CA 0.567 55.391 54.840 -0.027 0.000 0.987 89 L CB -0.439 41.520 42.059 -0.167 0.000 1.319 89 L HN 0.409 8.704 8.230 0.109 0.000 0.478 90 L N 4.903 126.098 121.223 -0.047 0.000 2.381 90 L HA 0.304 4.605 4.340 -0.066 0.000 0.274 90 L C -0.505 176.186 176.870 -0.300 0.000 0.988 90 L CA -0.631 54.151 54.840 -0.097 0.000 0.824 90 L CB 1.891 43.982 42.059 0.053 0.000 1.263 90 L HN -0.304 7.926 8.230 -0.001 0.000 0.410 91 E N 1.412 121.460 120.200 -0.254 0.000 2.336 91 E HA 0.070 4.196 4.350 -0.373 0.000 0.214 91 E C -0.440 175.920 176.600 -0.400 0.000 1.144 91 E CA -0.630 55.573 56.400 -0.328 0.000 1.294 91 E CB -0.549 29.014 29.700 -0.227 0.000 1.263 91 E HN 0.185 8.450 8.360 -0.159 0.000 0.439 92 H N 0.795 119.766 119.070 -0.166 0.000 2.852 92 H HA -0.170 4.293 4.556 -0.154 0.000 0.362 92 H C -0.895 174.293 175.328 -0.232 0.000 1.122 92 H CA -0.562 55.392 56.048 -0.156 0.000 1.419 92 H CB 0.534 30.271 29.762 -0.042 0.000 1.401 92 H HN -0.369 7.463 8.280 -0.579 0.100 0.609 93 H N 0.397 119.611 119.070 0.241 0.000 2.467 93 H HA 0.143 4.761 4.556 0.102 0.000 0.331 93 H C 0.145 175.564 175.328 0.151 0.000 1.120 93 H CA -0.154 55.983 56.048 0.148 0.000 1.270 93 H CB 1.037 30.879 29.762 0.133 0.000 1.466 93 H HN 0.098 8.529 8.280 0.252 0.000 0.504 94 H N 4.814 123.945 119.070 0.101 0.000 2.572 94 H HA 0.122 4.719 4.556 0.069 0.000 0.248 94 H C -1.027 174.255 175.328 -0.075 0.000 1.397 94 H CA -0.964 55.108 56.048 0.040 0.000 1.319 94 H CB -1.060 28.735 29.762 0.054 0.000 1.452 94 H HN 0.180 8.586 8.280 0.209 0.000 0.535 95 H N 3.512 122.574 119.070 -0.014 0.000 2.652 95 H HA 0.102 4.617 4.556 -0.069 0.000 0.349 95 H C 0.893 176.112 175.328 -0.183 0.000 1.099 95 H CA -0.014 55.909 56.048 -0.208 0.000 1.417 95 H CB 1.262 30.642 29.762 -0.637 0.000 1.457 95 H HN 0.348 8.731 8.280 0.172 0.000 0.568 96 H N 2.738 121.851 119.070 0.072 0.000 2.421 96 H HA -0.241 4.393 4.556 0.130 0.000 0.298 96 H C -0.095 175.285 175.328 0.088 0.000 1.087 96 H CA 0.854 56.962 56.048 0.099 0.000 1.330 96 H CB 0.087 29.912 29.762 0.104 0.000 1.388 96 H HN 0.452 8.758 8.280 0.043 0.000 0.526 97 H N 0.000 118.832 119.070 -0.397 0.000 2.539 97 H HA 0.000 4.561 4.556 0.008 0.000 0.296 97 H CA 0.000 55.946 56.048 -0.169 0.000 1.023 97 H CB 0.000 29.607 29.762 -0.258 0.000 1.292 97 H HN 0.000 7.557 8.280 -1.177 0.017 0.496