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 1ikl_1_A DATA FIRST_RESID 4 DATA SEQUENCE ELRcQcIKTY SKPFHPKFIK EXRVIESGPH cANTEIIVKL SDGRELcLDP DATA SEQUENCE KENWVQRVVE KFLKRAENS 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 4 E HA 0.000 4.357 4.350 0.011 0.000 0.000 4 E C 0.000 176.613 176.600 0.022 0.000 0.000 4 E CA 0.000 56.416 56.400 0.027 0.000 0.000 4 E CB 0.000 29.737 29.700 0.062 0.000 0.000 5 L N 4.138 125.352 121.223 -0.015 0.000 2.277 5 L HA 0.233 4.577 4.340 0.008 0.000 0.284 5 L C -0.558 176.349 176.870 0.063 0.000 1.028 5 L CA -0.066 54.768 54.840 -0.011 0.000 0.835 5 L CB 0.650 42.668 42.059 -0.068 0.000 1.215 5 L HN 0.228 8.410 8.230 -0.080 0.000 0.425 6 R N 2.929 123.485 120.500 0.094 0.000 2.896 6 R HA -0.150 4.410 4.340 0.207 -0.096 0.283 6 R C -0.646 175.725 176.300 0.118 0.000 1.201 6 R CA -0.351 55.828 56.100 0.131 0.000 1.178 6 R CB 0.719 31.061 30.300 0.070 0.000 1.152 6 R HN -0.042 8.264 8.270 0.061 0.000 0.590 7 c N 0.434 119.095 118.600 0.102 0.000 2.592 7 c HA -0.034 4.596 4.570 0.099 0.000 0.408 7 c C 1.480 175.598 174.090 0.046 0.000 1.436 7 c CA 1.123 57.497 56.329 0.076 0.000 1.595 7 c CB -1.009 41.530 42.510 0.049 0.000 2.487 7 c HN 0.443 8.723 8.230 0.084 0.000 0.610 8 Q N 2.979 122.801 119.800 0.037 0.000 2.437 8 Q HA -0.171 4.179 4.340 0.018 0.000 0.210 8 Q C -0.622 175.387 176.000 0.016 0.000 0.972 8 Q CA 1.438 57.253 55.803 0.020 0.000 0.903 8 Q CB 0.253 28.998 28.738 0.012 0.000 0.967 8 Q HN 0.385 8.680 8.270 0.043 0.000 0.486 9 c N -1.700 116.912 118.600 0.021 0.000 2.407 9 c HA 0.192 4.769 4.570 0.011 0.000 0.328 9 c C -0.503 173.600 174.090 0.021 0.000 1.137 9 c CA -0.555 55.785 56.329 0.018 0.000 1.390 9 c CB -0.650 41.873 42.510 0.020 0.000 1.989 9 c HN -0.060 8.128 8.230 0.028 0.058 0.432 10 I N 1.545 122.126 120.570 0.018 0.000 2.394 10 I HA -0.218 3.962 4.170 0.018 0.000 0.251 10 I C -0.161 175.969 176.117 0.023 0.000 1.136 10 I CA 1.499 62.810 61.300 0.018 0.000 1.425 10 I CB 0.650 38.659 38.000 0.014 0.000 1.079 10 I HN 0.167 8.386 8.210 0.014 0.000 0.425 11 K N -0.322 120.094 120.400 0.027 0.000 2.394 11 K HA 0.243 4.588 4.320 0.042 0.000 0.260 11 K C -0.727 175.908 176.600 0.057 0.000 0.967 11 K CA -0.963 55.348 56.287 0.041 0.000 0.855 11 K CB 1.000 33.523 32.500 0.038 0.000 1.101 11 K HN -0.365 7.884 8.250 0.022 0.015 0.433 12 T N 1.383 115.983 114.554 0.076 0.000 2.814 12 T HA 0.051 4.457 4.350 0.093 0.000 0.284 12 T C -0.761 174.071 174.700 0.220 0.000 0.998 12 T CA -1.571 60.597 62.100 0.113 0.000 0.935 12 T CB 0.968 69.887 68.868 0.085 0.000 1.167 12 T HN 0.139 8.419 8.240 0.066 0.000 0.545 13 Y N 2.460 122.817 120.300 0.094 0.000 2.486 13 Y HA -0.018 4.601 4.550 0.115 0.000 0.348 13 Y C -0.033 176.059 175.900 0.320 0.000 1.000 13 Y CA -1.569 56.639 58.100 0.181 0.000 1.253 13 Y CB 0.041 38.645 38.460 0.240 0.000 1.140 13 Y HN 0.083 8.451 8.280 0.313 0.100 0.526 14 S N 6.741 122.599 115.700 0.263 0.000 2.456 14 S HA -0.038 4.788 4.470 0.251 -0.206 0.224 14 S C -0.832 173.810 174.600 0.070 0.000 1.035 14 S CA 1.520 59.833 58.200 0.189 0.000 0.940 14 S CB 0.897 64.175 63.200 0.130 0.000 0.799 14 S HN 0.270 8.786 8.310 0.344 0.000 0.508 15 K N 2.178 122.364 120.400 -0.357 0.000 2.298 15 K HA 0.223 4.315 4.320 -0.379 0.000 0.280 15 K C -2.269 173.528 176.600 -1.338 0.000 1.032 15 K CA -1.953 53.958 56.287 -0.626 0.000 0.958 15 K CB -0.334 31.938 32.500 -0.380 0.000 0.978 15 K HN -0.210 7.869 8.250 -0.285 0.000 0.472 16 P HA 0.073 1.588 4.420 -4.842 0.000 0.278 16 P C -1.850 174.959 177.300 -0.818 0.000 1.258 16 P CA -0.920 60.773 63.100 -2.345 0.000 0.811 16 P CB 0.741 31.326 31.700 -1.858 0.000 1.063 17 F N -4.205 115.278 119.950 -0.779 0.000 2.719 17 F HA 0.158 4.633 4.527 -0.086 0.000 0.309 17 F C -2.745 173.042 175.800 -0.020 0.000 1.138 17 F CA -1.975 55.947 58.000 -0.131 0.000 0.943 17 F CB 1.125 40.226 39.000 0.169 0.000 1.304 17 F HN -0.478 7.347 8.300 -0.791 0.000 0.445 18 H N 3.462 122.361 119.070 -0.285 0.000 2.848 18 H HA 0.138 4.402 4.556 -0.488 0.000 0.341 18 H C -0.779 173.994 175.328 -0.924 0.000 1.060 18 H CA -0.590 55.071 56.048 -0.645 0.000 1.444 18 H CB 0.797 30.060 29.762 -0.830 0.000 1.446 18 H HN 0.166 8.623 8.280 0.295 0.000 0.583 19 P HA -0.079 3.769 4.420 -0.954 0.000 0.217 19 P C 1.094 178.031 177.300 -0.605 0.000 1.154 19 P CA 1.742 64.285 63.100 -0.929 0.000 0.841 19 P CB 0.623 32.019 31.700 -0.508 0.000 0.790 20 K N -2.155 117.845 120.400 -0.666 0.000 2.218 20 K HA -0.301 4.331 4.320 0.520 0.000 0.205 20 K C 1.412 178.203 176.600 0.318 0.000 1.046 20 K CA 2.769 59.173 56.287 0.194 0.000 0.933 20 K CB -0.868 31.917 32.500 0.475 0.000 0.728 20 K HN -0.057 7.191 8.250 -1.670 0.000 0.454 21 F N -4.334 115.810 119.950 0.323 0.000 2.171 21 F HA -0.241 4.426 4.527 0.232 0.000 0.300 21 F C 1.077 176.985 175.800 0.179 0.000 1.090 21 F CA 0.615 58.772 58.000 0.261 0.000 1.293 21 F CB -0.543 38.647 39.000 0.315 0.000 1.013 21 F HN -0.753 7.362 8.300 -0.247 0.037 0.486 22 I N -1.965 118.755 120.570 0.249 0.000 2.742 22 I HA -0.463 3.907 4.170 0.161 -0.104 0.287 22 I C -0.892 175.306 176.117 0.136 0.000 1.186 22 I CA 1.440 62.778 61.300 0.063 0.000 1.417 22 I CB -0.656 37.134 38.000 -0.350 0.000 1.377 22 I HN -0.229 7.943 8.210 0.123 0.112 0.556 23 K N 7.540 128.037 120.400 0.162 0.000 2.314 23 K HA -0.052 4.426 4.320 0.264 0.000 0.198 23 K C -0.026 176.695 176.600 0.201 0.000 1.045 23 K CA 0.775 57.182 56.287 0.201 0.000 0.988 23 K CB 1.271 33.855 32.500 0.140 0.000 0.783 23 K HN 0.641 8.850 8.250 0.132 0.120 0.484 27 V N -0.130 119.804 119.914 0.033 0.000 2.716 27 V HA 0.299 4.432 4.120 0.022 0.000 0.304 27 V C -1.144 174.963 176.094 0.023 0.000 1.053 27 V CA -1.641 60.673 62.300 0.024 0.000 0.984 27 V CB 1.528 33.362 31.823 0.019 0.000 1.021 27 V HN 0.220 8.433 8.190 0.038 0.000 0.467 28 I N 3.944 124.530 120.570 0.026 0.000 2.377 28 I HA 0.181 4.360 4.170 0.016 0.000 0.293 28 I C -0.342 175.810 176.117 0.057 0.000 0.987 28 I CA -0.733 60.586 61.300 0.031 0.000 1.185 28 I CB 1.546 39.566 38.000 0.033 0.000 1.341 28 I HN 0.680 8.905 8.210 0.026 0.000 0.455 29 E N 6.711 126.949 120.200 0.064 0.000 2.397 29 E HA -0.039 4.347 4.350 0.061 0.000 0.254 29 E C -0.946 175.767 176.600 0.189 0.000 1.231 29 E CA 0.344 56.798 56.400 0.090 0.000 0.954 29 E CB 0.677 30.420 29.700 0.072 0.000 1.024 29 E HN 0.409 8.791 8.360 0.037 0.000 0.481 30 S N -0.884 114.893 115.700 0.129 0.000 2.690 30 S HA 0.419 5.024 4.470 0.070 -0.092 0.291 30 S C -1.111 173.495 174.600 0.010 0.000 1.138 30 S CA -0.858 57.372 58.200 0.050 0.000 1.013 30 S CB 2.287 65.470 63.200 -0.029 0.000 1.053 30 S HN 0.080 8.438 8.310 0.080 0.000 0.539 31 G N -0.920 107.666 108.800 -0.357 0.000 2.474 31 G HA2 0.222 4.143 3.960 -0.065 0.000 0.234 31 G HA3 0.222 4.212 3.960 0.051 0.000 0.234 31 G C -2.865 171.818 174.900 -0.363 0.000 1.204 31 G CA 0.787 45.759 45.100 -0.214 0.000 0.939 31 G HN -0.015 7.790 8.290 -0.611 0.118 0.491 32 P HA -0.007 4.352 4.420 -0.102 0.000 0.220 32 P C -0.015 177.203 177.300 -0.136 0.000 1.152 32 P CA 1.688 64.729 63.100 -0.099 0.000 0.812 32 P CB 0.358 32.062 31.700 0.008 0.000 0.792 33 H N -4.067 115.003 119.070 -0.001 0.000 2.387 33 H HA -0.205 4.399 4.556 -0.000 -0.047 0.299 33 H C -0.707 174.621 175.328 -0.001 0.000 1.090 33 H CA 1.689 57.736 56.048 -0.000 0.000 1.332 33 H CB -0.637 29.125 29.762 -0.000 0.000 1.386 33 H HN -0.372 7.942 8.280 0.001 -0.033 0.516 34 c N -1.565 116.625 118.600 -0.683 0.000 2.968 34 c HA 0.103 4.577 4.570 -0.161 0.000 0.389 34 c C -0.519 173.372 174.090 -0.332 0.000 1.068 34 c CA -0.441 55.706 56.329 -0.303 0.000 1.272 34 c CB -0.332 42.147 42.510 -0.052 0.000 1.711 34 c HN -0.283 6.948 8.230 -1.484 0.108 0.501 35 A N 7.620 130.323 122.820 -0.195 0.000 1.972 35 A HA -0.127 4.185 4.320 -0.162 -0.089 0.219 35 A C -0.433 177.097 177.584 -0.090 0.000 1.169 35 A CA 2.039 53.994 52.037 -0.137 0.000 0.635 35 A CB 0.236 19.184 19.000 -0.088 0.000 0.810 35 A HN 0.381 8.441 8.150 -0.150 0.000 0.446 36 N N -1.047 117.613 118.700 -0.067 0.000 2.488 36 N HA -0.026 4.692 4.740 -0.035 0.000 0.274 36 N C -1.175 174.322 175.510 -0.021 0.000 1.111 36 N CA 0.258 53.286 53.050 -0.037 0.000 0.974 36 N CB 0.820 39.292 38.487 -0.025 0.000 1.089 36 N HN -0.050 8.271 8.380 -0.071 0.016 0.465 37 T N 2.518 117.064 114.554 -0.013 0.000 2.918 37 T HA -0.055 4.313 4.350 0.030 0.000 0.302 37 T C -0.850 173.854 174.700 0.007 0.000 1.045 37 T CA 0.905 63.009 62.100 0.007 0.000 1.114 37 T CB 0.783 69.650 68.868 -0.002 0.000 0.965 37 T HN 0.024 8.251 8.240 -0.020 0.000 0.540 38 E N 5.334 125.548 120.200 0.023 0.000 2.246 38 E HA 0.334 4.687 4.350 0.005 0.000 0.266 38 E C -1.666 174.944 176.600 0.016 0.000 0.880 38 E CA -0.997 55.414 56.400 0.018 0.000 0.762 38 E CB 3.458 33.178 29.700 0.032 0.000 1.180 38 E HN -0.243 8.141 8.360 0.040 0.000 0.416 39 I N 5.302 125.875 120.570 0.006 0.000 2.713 39 I HA 0.466 4.643 4.170 0.012 0.000 0.300 39 I C -0.379 175.756 176.117 0.030 0.000 1.009 39 I CA 0.018 61.325 61.300 0.012 0.000 1.305 39 I CB 1.761 39.756 38.000 -0.008 0.000 1.430 39 I HN -0.206 8.002 8.210 -0.002 0.000 0.546 40 I N 2.479 123.069 120.570 0.033 0.000 2.644 40 I HA 0.202 4.393 4.170 0.035 0.000 0.291 40 I C -1.996 174.143 176.117 0.036 0.000 1.180 40 I CA -0.764 60.555 61.300 0.032 0.000 1.040 40 I CB 3.439 41.451 38.000 0.021 0.000 1.255 40 I HN -0.224 8.004 8.210 0.029 0.000 0.422 41 V N 0.449 120.388 119.914 0.041 0.000 3.141 41 V HA 0.869 5.189 4.120 0.013 -0.191 0.312 41 V C -1.565 174.544 176.094 0.026 0.000 1.157 41 V CA -3.596 58.728 62.300 0.039 0.000 1.041 41 V CB 3.871 35.767 31.823 0.120 0.000 1.071 41 V HN 0.106 8.317 8.190 0.034 0.000 0.441 42 K N 1.944 122.363 120.400 0.033 0.000 2.675 42 K HA 0.446 4.958 4.320 0.008 -0.187 0.224 42 K C -0.670 175.967 176.600 0.063 0.000 1.003 42 K CA -1.451 54.855 56.287 0.032 0.000 1.034 42 K CB 2.124 34.645 32.500 0.035 0.000 1.218 42 K HN -0.214 8.051 8.250 0.026 0.000 0.507 43 L N 5.500 126.763 121.223 0.066 0.000 2.543 43 L HA -0.347 4.240 4.340 0.209 -0.122 0.285 43 L C 1.135 178.063 176.870 0.097 0.000 1.236 43 L CA 1.516 56.428 54.840 0.121 0.000 0.871 43 L CB 0.224 42.327 42.059 0.073 0.000 1.121 43 L HN 0.300 8.543 8.230 0.022 0.000 0.501 44 S N 4.036 119.817 115.700 0.136 0.000 2.419 44 S HA -0.285 4.244 4.470 0.097 0.000 0.235 44 S C 0.387 175.020 174.600 0.055 0.000 1.019 44 S CA 3.079 61.342 58.200 0.105 0.000 0.982 44 S CB 0.062 63.344 63.200 0.136 0.000 0.789 44 S HN 0.567 8.893 8.310 0.200 0.104 0.490 45 D N -2.497 117.922 120.400 0.033 0.000 2.350 45 D HA -0.055 4.584 4.640 -0.003 0.000 0.216 45 D C 0.355 176.653 176.300 -0.003 0.000 0.968 45 D CA 0.594 54.593 54.000 -0.002 0.000 0.894 45 D CB 0.150 40.930 40.800 -0.033 0.000 0.909 45 D HN -0.296 8.066 8.370 0.044 0.034 0.520 46 G N -0.731 108.072 108.800 0.006 0.000 2.226 46 G HA2 -0.381 3.584 3.960 0.008 0.000 0.176 46 G HA3 -0.381 3.576 3.960 -0.005 0.000 0.176 46 G C -1.402 173.487 174.900 -0.018 0.000 1.042 46 G CA -0.337 44.762 45.100 -0.001 0.000 0.732 46 G HN 0.032 8.147 8.290 0.020 0.187 0.494 47 R N -0.522 119.963 120.500 -0.025 0.000 2.832 47 R HA 0.290 4.595 4.340 -0.058 0.000 0.271 47 R C -1.988 174.277 176.300 -0.059 0.000 0.996 47 R CA -2.190 53.876 56.100 -0.057 0.000 0.977 47 R CB 3.015 33.260 30.300 -0.091 0.000 1.168 47 R HN -0.669 7.596 8.270 -0.009 0.000 0.482 48 E N 2.222 122.373 120.200 -0.081 0.000 2.216 48 E HA 0.350 4.837 4.350 -0.053 -0.169 0.260 48 E C -1.535 174.992 176.600 -0.121 0.000 0.880 48 E CA -0.977 55.379 56.400 -0.073 0.000 0.765 48 E CB 2.007 31.680 29.700 -0.045 0.000 1.174 48 E HN 0.183 8.487 8.360 -0.092 0.000 0.417 49 L N 5.361 126.499 121.223 -0.142 0.000 2.409 49 L HA 0.267 4.487 4.340 -0.199 0.000 0.272 49 L C -1.503 175.321 176.870 -0.077 0.000 0.980 49 L CA -0.603 54.111 54.840 -0.211 0.000 0.826 49 L CB 3.867 45.627 42.059 -0.498 0.000 1.268 49 L HN -0.116 8.053 8.230 -0.102 0.000 0.407 50 c N 4.173 122.758 118.600 -0.025 0.000 2.463 50 c HA 0.243 4.940 4.570 0.045 -0.100 0.380 50 c C -0.317 173.847 174.090 0.123 0.000 1.264 50 c CA -0.769 55.585 56.329 0.043 0.000 2.161 50 c CB -1.145 41.384 42.510 0.030 0.000 2.515 50 c HN 0.705 8.907 8.230 -0.048 0.000 0.565 51 L N 0.827 122.128 121.223 0.130 0.000 2.360 51 L HA 0.173 4.704 4.340 0.318 0.000 0.271 51 L C -1.239 175.635 176.870 0.006 0.000 1.057 51 L CA -0.940 53.985 54.840 0.141 0.000 0.803 51 L CB 1.254 43.353 42.059 0.066 0.000 1.207 51 L HN -0.341 7.822 8.230 0.090 0.120 0.445 52 D N 0.759 121.127 120.400 -0.055 0.000 2.329 52 D HA 0.487 5.100 4.640 -0.045 0.000 0.232 52 D C -0.394 175.773 176.300 -0.222 0.000 1.088 52 D CA -3.345 50.602 54.000 -0.088 0.000 0.835 52 D CB 2.178 42.966 40.800 -0.019 0.000 1.078 52 D HN -0.384 7.959 8.370 -0.044 0.000 0.495 53 P HA -0.020 4.250 4.420 -0.250 0.000 0.234 53 P C 0.082 177.287 177.300 -0.159 0.000 1.167 53 P CA 0.693 63.684 63.100 -0.181 0.000 0.763 53 P CB 0.249 31.884 31.700 -0.108 0.000 0.835 54 K N -1.904 118.420 120.400 -0.126 0.000 2.209 54 K HA -0.202 4.077 4.320 -0.068 0.000 0.204 54 K C 0.536 177.075 176.600 -0.102 0.000 1.048 54 K CA 1.483 57.719 56.287 -0.085 0.000 0.940 54 K CB 0.254 32.727 32.500 -0.046 0.000 0.729 54 K HN -0.362 8.044 8.250 -0.114 -0.225 0.451 55 E N -1.433 118.656 120.200 -0.186 0.000 2.312 55 E HA 0.061 4.381 4.350 -0.050 0.000 0.259 55 E C -0.276 176.196 176.600 -0.213 0.000 1.122 55 E CA -0.446 55.847 56.400 -0.179 0.000 0.922 55 E CB 0.729 30.240 29.700 -0.315 0.000 1.109 55 E HN -0.719 7.462 8.360 -0.257 0.024 0.442 56 N N -0.786 117.864 118.700 -0.084 0.000 2.392 56 N HA -0.002 4.915 4.740 -0.083 -0.227 0.177 56 N C 0.883 176.381 175.510 -0.020 0.000 1.066 56 N CA 1.659 54.679 53.050 -0.049 0.000 0.895 56 N CB 0.401 38.899 38.487 0.018 0.000 0.988 56 N HN 0.414 8.803 8.380 0.017 0.000 0.457 57 W N -1.880 119.404 121.300 -0.027 0.000 2.453 57 W HA -0.097 4.537 4.660 -0.044 0.000 0.289 57 W C 0.697 177.192 176.519 -0.040 0.000 1.215 57 W CA 2.346 59.667 57.345 -0.040 0.000 1.297 57 W CB -1.017 28.416 29.460 -0.044 0.000 1.113 57 W HN -0.361 7.819 8.180 0.059 0.036 0.551 58 V N 1.523 120.709 119.914 -1.213 0.000 2.343 58 V HA -0.527 2.880 4.120 -1.187 0.000 0.247 58 V C 2.111 177.957 176.094 -0.413 0.000 1.051 58 V CA 4.460 66.070 62.300 -1.148 0.000 1.036 58 V CB -0.526 30.547 31.823 -1.250 0.000 0.654 58 V HN -0.034 7.162 8.190 -1.657 0.000 0.451 59 Q N -1.513 118.103 119.800 -0.307 0.000 2.172 59 Q HA -0.271 3.988 4.340 -0.136 0.000 0.200 59 Q C 2.443 178.395 176.000 -0.080 0.000 0.964 59 Q CA 2.990 58.702 55.803 -0.151 0.000 0.855 59 Q CB -0.545 28.120 28.738 -0.122 0.000 0.918 59 Q HN -0.442 7.608 8.270 -0.366 0.000 0.444 60 R N 0.237 120.704 120.500 -0.055 0.000 2.075 60 R HA -0.220 4.115 4.340 -0.009 0.000 0.226 60 R C 2.392 178.695 176.300 0.004 0.000 1.114 60 R CA 3.235 59.333 56.100 -0.004 0.000 0.972 60 R CB 0.061 30.381 30.300 0.034 0.000 0.869 60 R HN -0.466 7.651 8.270 -0.076 0.107 0.437 61 V N 0.938 120.862 119.914 0.017 0.000 2.332 61 V HA -0.414 3.681 4.120 -0.042 0.000 0.248 61 V C 1.985 178.069 176.094 -0.016 0.000 1.055 61 V CA 4.485 66.778 62.300 -0.012 0.000 1.038 61 V CB -0.433 31.418 31.823 0.047 0.000 0.651 61 V HN 0.554 8.638 8.190 0.034 0.126 0.450 62 V N -0.563 119.339 119.914 -0.020 0.000 2.343 62 V HA -0.540 3.607 4.120 0.046 0.000 0.247 62 V C 1.894 178.023 176.094 0.059 0.000 1.051 62 V CA 4.850 67.163 62.300 0.022 0.000 1.036 62 V CB -0.344 31.472 31.823 -0.012 0.000 0.654 62 V HN -0.315 7.837 8.190 -0.052 0.006 0.451 63 E N -0.169 120.045 120.200 0.023 0.000 2.107 63 E HA -0.422 3.941 4.350 0.021 0.000 0.191 63 E C 2.047 178.662 176.600 0.025 0.000 0.982 63 E CA 3.363 59.774 56.400 0.019 0.000 0.809 63 E CB -0.263 29.438 29.700 0.001 0.000 0.756 63 E HN -0.509 7.772 8.360 0.001 0.079 0.459 64 K N -1.587 118.828 120.400 0.026 0.000 2.280 64 K HA -0.257 4.060 4.320 -0.005 0.000 0.202 64 K C 1.395 178.026 176.600 0.052 0.000 1.047 64 K CA 2.950 59.246 56.287 0.014 0.000 0.942 64 K CB 0.052 32.541 32.500 -0.017 0.000 0.739 64 K HN -0.012 8.067 8.250 0.019 0.182 0.457 65 F N -2.221 117.672 119.950 -0.095 0.000 2.437 65 F HA -0.023 4.447 4.527 -0.094 0.000 0.288 65 F C 0.523 176.295 175.800 -0.048 0.000 1.085 65 F CA 2.052 60.003 58.000 -0.083 0.000 1.430 65 F CB 1.592 40.541 39.000 -0.085 0.000 1.120 65 F HN -0.675 7.589 8.300 0.188 0.149 0.556 66 L N -1.406 119.876 121.223 0.097 0.000 2.741 66 L HA 0.094 4.420 4.340 -0.023 0.000 0.237 66 L C -0.876 175.987 176.870 -0.012 0.000 1.178 66 L CA -0.690 54.164 54.840 0.025 0.000 0.973 66 L CB 0.546 42.645 42.059 0.067 0.000 1.255 66 L HN 0.202 8.399 8.230 0.148 0.122 0.498 67 K N -0.280 120.105 120.400 -0.025 0.000 2.542 67 K HA -0.198 4.088 4.320 -0.014 0.025 0.276 67 K C -0.558 176.022 176.600 -0.034 0.000 0.963 67 K CA 1.229 57.500 56.287 -0.027 0.000 0.975 67 K CB 0.545 33.026 32.500 -0.033 0.000 0.901 67 K HN -0.445 7.712 8.250 -0.026 0.077 0.506 68 R N -2.603 117.882 120.500 -0.025 0.000 3.886 68 R HA -0.291 4.037 4.340 -0.019 0.000 0.485 68 R C -2.135 174.153 176.300 -0.020 0.000 0.294 68 R CA 0.526 56.611 56.100 -0.024 0.000 1.518 68 R CB -0.551 29.730 30.300 -0.032 0.000 1.161 68 R HN 0.200 8.459 8.270 -0.019 0.000 0.516 69 A N 0.727 123.537 122.820 -0.017 0.000 2.330 69 A HA 0.312 4.624 4.320 -0.013 0.000 0.313 69 A C -0.624 176.952 177.584 -0.014 0.000 1.124 69 A CA -0.480 51.549 52.037 -0.013 0.000 0.774 69 A CB 1.127 20.121 19.000 -0.009 0.000 1.198 69 A HN 0.363 8.503 8.150 -0.017 0.000 0.465 70 E N 2.040 122.232 120.200 -0.014 0.000 2.184 70 E HA 0.101 4.443 4.350 -0.014 0.000 0.194 70 E C 0.019 176.613 176.600 -0.009 0.000 0.978 70 E CA 0.071 56.463 56.400 -0.014 0.000 0.998 70 E CB 0.802 30.491 29.700 -0.018 0.000 1.240 70 E HN 0.456 8.808 8.360 -0.013 0.000 0.492 71 N N -0.335 118.361 118.700 -0.007 0.000 3.321 71 N HA 0.165 4.902 4.740 -0.004 0.000 0.217 71 N C -1.997 173.512 175.510 -0.002 0.000 1.405 71 N CA 0.171 53.218 53.050 -0.004 0.000 0.799 71 N CB 0.806 39.290 38.487 -0.005 0.000 1.619 71 N HN -0.033 8.342 8.380 -0.008 0.000 0.648 72 S N 0.000 115.700 115.700 -0.001 0.000 2.498 72 S HA 0.000 4.471 4.470 0.002 0.000 0.327 72 S CA 0.000 58.201 58.200 0.002 0.000 1.107 72 S CB 0.000 63.203 63.200 0.004 0.000 0.593 72 S HN 0.000 8.309 8.310 -0.001 0.000 0.517