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 2jtf_1_A DATA FIRST_RESID 7 DATA SEQUENCE NRPGITFEIG ARLEALDYLQ KWYPSRIEKI DYEEGKMLVH FERWSHRYDE DATA SEQUENCE WIYWDSNRLR PLER 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 7 N HA 0.000 4.745 4.740 0.009 0.000 0.220 7 N C 0.000 175.512 175.510 0.004 0.000 1.280 7 N CA 0.000 53.054 53.050 0.007 0.000 0.885 7 N CB 0.000 38.493 38.487 0.009 0.000 1.341 8 R N 1.346 121.847 120.500 0.002 0.000 2.487 8 R HA 0.467 4.805 4.340 -0.003 0.000 0.288 8 R C -2.845 173.453 176.300 -0.004 0.000 1.394 8 R CA -1.826 54.272 56.100 -0.002 0.000 1.155 8 R CB 0.988 31.287 30.300 -0.002 0.000 1.156 8 R HN -0.171 8.100 8.270 0.002 0.000 0.553 9 P HA 0.181 4.700 4.420 0.003 -0.097 0.256 9 P C -1.383 175.908 177.300 -0.015 0.000 1.689 9 P CA -1.252 61.847 63.100 -0.001 0.000 1.124 9 P CB -0.685 31.021 31.700 0.010 0.000 1.766 10 G N 1.705 110.497 108.800 -0.013 0.000 2.347 10 G HA2 -0.002 4.170 3.960 -0.012 0.000 0.303 10 G HA3 -0.002 4.052 3.960 -0.029 -0.112 0.303 10 G C -2.361 172.541 174.900 0.005 0.000 1.481 10 G CA 0.344 45.435 45.100 -0.015 0.000 0.914 10 G HN 0.384 8.667 8.290 -0.011 0.000 0.638 11 I N 0.618 121.206 120.570 0.030 0.000 2.792 11 I HA -0.260 3.954 4.170 0.073 0.000 0.284 11 I C 0.132 176.292 176.117 0.072 0.000 1.166 11 I CA 1.681 63.028 61.300 0.078 0.000 1.375 11 I CB -0.909 37.183 38.000 0.154 0.000 1.421 11 I HN -0.144 8.012 8.210 0.028 0.071 0.544 12 T N 8.618 123.219 114.554 0.077 0.000 3.144 12 T HA -0.067 4.319 4.350 0.060 0.000 0.249 12 T C -0.507 174.306 174.700 0.188 0.000 1.089 12 T CA 0.169 62.319 62.100 0.084 0.000 0.989 12 T CB 0.325 69.221 68.868 0.046 0.000 0.992 12 T HN 0.289 8.564 8.240 0.059 0.000 0.540 13 F N 0.124 120.090 119.950 0.025 0.000 2.914 13 F HA -0.347 4.265 4.527 0.142 0.000 0.304 13 F C -1.984 173.883 175.800 0.112 0.000 0.712 13 F CA 0.519 58.563 58.000 0.074 0.000 1.211 13 F CB -0.705 38.295 39.000 0.001 0.000 1.515 13 F HN -0.344 7.992 8.300 0.229 0.101 0.350 14 E N -1.410 118.798 120.200 0.013 0.000 2.195 14 E HA 0.117 4.402 4.350 -0.109 0.000 0.271 14 E C -0.831 175.735 176.600 -0.057 0.000 0.923 14 E CA -1.978 54.394 56.400 -0.047 0.000 0.790 14 E CB 2.701 32.401 29.700 0.000 0.000 1.155 14 E HN -0.447 7.885 8.360 0.070 0.071 0.402 15 I N 2.718 123.249 120.570 -0.066 0.000 2.494 15 I HA -0.303 3.815 4.170 -0.086 0.000 0.289 15 I C 0.662 176.749 176.117 -0.050 0.000 1.106 15 I CA 0.787 62.048 61.300 -0.064 0.000 1.369 15 I CB -1.176 36.797 38.000 -0.045 0.000 1.410 15 I HN 0.492 8.663 8.210 -0.064 0.000 0.523 16 G N 5.419 114.176 108.800 -0.071 0.000 2.211 16 G HA2 -0.229 3.751 3.960 -0.068 0.000 0.201 16 G HA3 -0.229 3.712 3.960 -0.031 0.000 0.201 16 G C -0.878 173.979 174.900 -0.072 0.000 0.997 16 G CA -0.537 44.527 45.100 -0.060 0.000 0.652 16 G HN 0.127 8.265 8.290 -0.103 0.090 0.500 17 A N 1.912 124.691 122.820 -0.068 0.000 2.386 17 A HA 0.002 4.299 4.320 -0.038 0.000 0.248 17 A C -1.551 175.978 177.584 -0.092 0.000 1.082 17 A CA -0.009 51.997 52.037 -0.053 0.000 0.789 17 A CB 1.031 20.021 19.000 -0.016 0.000 1.025 17 A HN -0.208 7.740 8.150 -0.064 0.163 0.490 18 R N 0.467 120.925 120.500 -0.069 0.000 2.215 18 R HA 0.745 5.197 4.340 -0.143 -0.199 0.337 18 R C -0.424 175.840 176.300 -0.059 0.000 1.010 18 R CA -1.273 54.776 56.100 -0.085 0.000 0.871 18 R CB 0.037 30.306 30.300 -0.052 0.000 1.134 18 R HN 0.473 8.718 8.270 -0.042 0.000 0.477 19 L N 1.541 122.713 121.223 -0.084 0.000 2.472 19 L HA 0.381 4.840 4.340 -0.018 -0.130 0.256 19 L C -1.003 175.843 176.870 -0.040 0.000 1.111 19 L CA -1.576 53.236 54.840 -0.046 0.000 0.800 19 L CB 1.177 43.214 42.059 -0.037 0.000 1.286 19 L HN 1.009 9.063 8.230 -0.142 0.092 0.479 20 E N -1.796 118.411 120.200 0.012 0.000 2.134 20 E HA 0.305 4.830 4.350 0.013 -0.167 0.278 20 E C -1.193 175.471 176.600 0.106 0.000 0.959 20 E CA -1.007 55.436 56.400 0.072 0.000 0.783 20 E CB 1.777 31.562 29.700 0.142 0.000 1.095 20 E HN -0.013 8.365 8.360 0.028 0.000 0.399 21 A N 5.887 128.587 122.820 -0.201 0.000 2.350 21 A HA 1.069 5.551 4.320 -0.066 -0.202 0.324 21 A C -2.578 174.522 177.584 -0.807 0.000 1.118 21 A CA -2.423 49.396 52.037 -0.363 0.000 0.783 21 A CB 3.697 22.479 19.000 -0.363 0.000 1.236 21 A HN 1.099 8.917 8.150 -0.377 0.106 0.457 22 L N 2.030 122.840 121.223 -0.690 0.000 2.322 22 L HA 1.203 5.455 4.340 -0.744 -0.358 0.279 22 L C -0.964 175.793 176.870 -0.190 0.000 1.036 22 L CA -1.769 52.592 54.840 -0.799 0.000 0.807 22 L CB 2.830 43.980 42.059 -1.515 0.000 1.226 22 L HN 0.712 8.537 8.230 -0.466 0.125 0.433 23 D N 2.962 123.490 120.400 0.214 0.000 3.030 23 D HA -0.041 4.692 4.640 0.155 0.000 0.321 23 D C -0.582 176.004 176.300 0.477 0.000 1.349 23 D CA 0.217 54.425 54.000 0.347 0.000 0.727 23 D CB 1.031 42.134 40.800 0.506 0.000 1.292 23 D HN 0.041 8.589 8.370 0.297 0.000 0.451 24 Y N -2.187 118.223 120.300 0.184 0.000 2.777 24 Y HA -0.382 4.166 4.550 -0.004 0.000 0.489 24 Y C -1.179 174.717 175.900 -0.007 0.000 1.088 24 Y CA 3.093 61.213 58.100 0.033 0.000 2.968 24 Y CB -0.618 37.800 38.460 -0.070 0.000 0.892 24 Y HN 0.253 8.740 8.280 0.345 0.000 0.556 25 L N -4.520 116.779 121.223 0.126 0.000 2.817 25 L HA 0.336 4.655 4.340 -0.035 0.000 0.248 25 L C -0.512 176.402 176.870 0.072 0.000 1.133 25 L CA -0.318 54.558 54.840 0.060 0.000 0.935 25 L CB 0.680 42.817 42.059 0.129 0.000 1.266 25 L HN -0.003 8.297 8.230 0.265 0.089 0.535 26 Q N -4.207 115.652 119.800 0.100 0.000 2.504 26 Q HA -0.392 3.941 4.340 -0.012 0.000 0.274 26 Q C -1.008 174.995 176.000 0.006 0.000 1.103 26 Q CA 1.102 56.918 55.803 0.022 0.000 0.962 26 Q CB -2.492 26.246 28.738 0.001 0.000 1.322 26 Q HN 0.058 8.274 8.270 0.164 0.153 0.500 27 K N -3.731 116.746 120.400 0.129 0.000 2.185 27 K HA 0.266 4.680 4.320 0.156 0.000 0.240 27 K C -1.055 175.577 176.600 0.053 0.000 0.983 27 K CA -2.178 54.222 56.287 0.189 0.000 0.873 27 K CB 2.577 35.291 32.500 0.357 0.000 1.118 27 K HN -0.414 7.988 8.250 0.271 0.010 0.441 28 W N 0.091 121.461 121.300 0.116 0.000 2.289 28 W HA 0.453 5.108 4.660 -0.231 -0.134 0.342 28 W C 0.066 176.577 176.519 -0.013 0.000 0.958 28 W CA -1.575 55.736 57.345 -0.055 0.000 1.492 28 W CB -0.428 29.016 29.460 -0.026 0.000 1.336 28 W HN 0.256 8.696 8.180 0.432 0.000 0.371 29 Y N 0.519 120.958 120.300 0.231 0.000 2.342 29 Y HA 0.507 5.150 4.550 0.156 0.000 0.334 29 Y C -2.247 173.724 175.900 0.117 0.000 1.067 29 Y CA -3.689 54.506 58.100 0.159 0.000 1.128 29 Y CB 0.118 38.659 38.460 0.136 0.000 1.200 29 Y HN 0.839 8.533 8.280 -0.822 0.093 0.464 30 P HA 0.232 4.924 4.420 0.025 -0.257 0.260 30 P C -0.894 176.441 177.300 0.059 0.000 1.207 30 P CA 0.127 63.273 63.100 0.077 0.000 0.780 30 P CB -0.578 31.165 31.700 0.072 0.000 0.789 31 S N 4.467 120.128 115.700 -0.066 0.000 2.532 31 S HA 0.346 4.755 4.470 -0.103 0.000 0.301 31 S C -1.465 172.935 174.600 -0.333 0.000 1.083 31 S CA -0.613 57.467 58.200 -0.200 0.000 1.025 31 S CB 3.747 66.719 63.200 -0.379 0.000 1.056 31 S HN 0.791 8.924 8.310 -0.097 0.119 0.494 32 R N 2.130 122.313 120.500 -0.528 0.000 2.407 32 R HA 0.580 4.877 4.340 -0.385 -0.187 0.303 32 R C -0.286 175.626 176.300 -0.647 0.000 0.981 32 R CA -1.365 54.352 56.100 -0.638 0.000 0.905 32 R CB 2.019 31.741 30.300 -0.962 0.000 1.099 32 R HN 0.719 8.638 8.270 -0.585 0.000 0.459 33 I N 4.497 124.833 120.570 -0.390 0.000 2.452 33 I HA -0.159 3.908 4.170 -0.352 -0.108 0.287 33 I C -0.174 175.795 176.117 -0.246 0.000 1.079 33 I CA 1.608 62.727 61.300 -0.301 0.000 1.387 33 I CB -0.271 37.624 38.000 -0.174 0.000 1.404 33 I HN 0.782 8.814 8.210 -0.296 0.000 0.522 34 E N 9.985 130.045 120.200 -0.232 0.000 2.307 34 E HA 0.088 4.428 4.350 -0.016 0.000 0.195 34 E C -0.983 175.530 176.600 -0.145 0.000 0.975 34 E CA -0.028 56.308 56.400 -0.107 0.000 0.878 34 E CB 1.757 31.423 29.700 -0.057 0.000 0.845 34 E HN 0.857 8.918 8.360 -0.319 0.108 0.488 35 K N -4.060 116.200 120.400 -0.234 0.000 2.587 35 K HA 0.193 4.450 4.320 -0.106 0.000 0.276 35 K C -2.775 173.702 176.600 -0.204 0.000 0.956 35 K CA -0.479 55.702 56.287 -0.176 0.000 0.857 35 K CB 3.005 35.418 32.500 -0.144 0.000 1.431 35 K HN -0.695 7.365 8.250 -0.317 0.000 0.420 36 I N 2.473 122.923 120.570 -0.201 0.000 2.509 36 I HA 0.319 4.460 4.170 -0.220 -0.103 0.293 36 I C -1.745 174.025 176.117 -0.579 0.000 1.020 36 I CA -1.269 59.822 61.300 -0.349 0.000 1.088 36 I CB 3.382 41.133 38.000 -0.415 0.000 1.267 36 I HN 0.364 8.467 8.210 -0.179 0.000 0.430 37 D N 4.855 125.025 120.400 -0.382 0.000 2.303 37 D HA 0.314 4.690 4.640 -0.440 0.000 0.236 37 D C -0.583 175.551 176.300 -0.276 0.000 1.068 37 D CA -1.441 52.340 54.000 -0.365 0.000 0.830 37 D CB 2.215 42.872 40.800 -0.237 0.000 1.109 37 D HN 0.747 8.853 8.370 -0.252 0.114 0.496 38 Y N 4.668 125.085 120.300 0.196 0.000 2.524 38 Y HA -0.157 4.776 4.550 0.637 0.000 0.270 38 Y C 0.994 177.067 175.900 0.289 0.000 1.094 38 Y CA 1.623 59.952 58.100 0.382 0.000 1.276 38 Y CB 0.419 39.105 38.460 0.376 0.000 1.130 38 Y HN 0.324 8.614 8.280 0.015 0.000 0.536 39 E N 0.281 120.664 120.200 0.304 0.000 2.028 39 E HA -0.250 4.231 4.350 0.218 0.000 0.191 39 E C 1.345 178.038 176.600 0.154 0.000 0.988 39 E CA 2.012 58.532 56.400 0.199 0.000 0.799 39 E CB -0.296 29.478 29.700 0.124 0.000 0.755 39 E HN -0.306 8.211 8.360 0.262 0.000 0.447 40 E N -2.509 117.745 120.200 0.089 0.000 2.230 40 E HA -0.027 4.375 4.350 0.087 0.000 0.192 40 E C 0.201 176.873 176.600 0.120 0.000 0.987 40 E CA -0.455 55.994 56.400 0.082 0.000 0.841 40 E CB 0.929 30.643 29.700 0.023 0.000 0.783 40 E HN -0.268 8.456 8.360 0.042 -0.339 0.481 41 G N 0.166 109.001 108.800 0.058 0.000 2.643 41 G HA2 -0.374 3.713 3.960 -0.043 0.000 0.280 41 G HA3 -0.374 3.744 3.960 0.264 0.000 0.280 41 G C -1.170 173.284 174.900 -0.743 0.000 1.120 41 G CA 0.322 45.340 45.100 -0.138 0.000 1.165 41 G HN -0.529 7.899 8.290 0.049 -0.109 0.540 42 K N -0.209 119.791 120.400 -0.667 0.000 2.444 42 K HA 0.969 5.097 4.320 -0.594 -0.164 0.252 42 K C -1.708 174.652 176.600 -0.398 0.000 0.993 42 K CA -2.113 53.872 56.287 -0.502 0.000 0.847 42 K CB 4.578 36.949 32.500 -0.214 0.000 1.340 42 K HN 0.411 8.229 8.250 -0.519 0.120 0.446 43 M N -1.508 117.942 119.600 -0.250 0.000 2.501 43 M HA 0.534 5.018 4.480 -0.144 -0.090 0.293 43 M C -2.741 173.299 176.300 -0.433 0.000 1.192 43 M CA -1.611 53.544 55.300 -0.241 0.000 0.886 43 M CB 4.223 36.680 32.600 -0.239 0.000 1.710 43 M HN 1.027 9.157 8.290 -0.266 0.000 0.457 44 L N 4.352 125.058 121.223 -0.862 0.000 2.312 44 L HA 0.546 4.309 4.340 -1.318 -0.214 0.287 44 L C -2.097 174.363 176.870 -0.683 0.000 1.091 44 L CA -1.182 52.933 54.840 -1.209 0.000 0.846 44 L CB -0.759 40.358 42.059 -1.571 0.000 1.219 44 L HN 0.840 8.536 8.230 -0.702 0.113 0.439 45 V N 7.374 126.914 119.914 -0.624 0.000 2.472 45 V HA 0.492 4.425 4.120 -0.557 -0.147 0.290 45 V C -1.953 173.754 176.094 -0.646 0.000 1.037 45 V CA -2.583 59.323 62.300 -0.656 0.000 0.908 45 V CB 2.562 33.906 31.823 -0.797 0.000 0.985 45 V HN 1.084 8.903 8.190 -0.619 0.000 0.454 46 H N 5.984 124.730 119.070 -0.541 0.000 2.504 46 H HA 0.820 5.428 4.556 -0.258 -0.208 0.322 46 H C -1.246 173.900 175.328 -0.304 0.000 1.055 46 H CA -3.325 52.543 56.048 -0.300 0.000 1.231 46 H CB 1.021 30.755 29.762 -0.047 0.000 1.417 46 H HN 1.056 8.876 8.280 -0.576 0.115 0.472 47 F N 3.836 123.809 119.950 0.038 0.000 2.399 47 F HA 0.197 4.730 4.527 0.009 0.000 0.328 47 F C 0.551 176.424 175.800 0.122 0.000 1.084 47 F CA -0.843 57.159 58.000 0.004 0.000 1.053 47 F CB 1.143 40.011 39.000 -0.219 0.000 1.209 47 F HN 0.590 9.119 8.300 0.381 0.000 0.502 48 E N 2.021 122.376 120.200 0.258 0.000 2.045 48 E HA -0.212 4.231 4.350 0.155 0.000 0.190 48 E C 0.154 176.770 176.600 0.026 0.000 0.968 48 E CA 1.944 58.426 56.400 0.137 0.000 0.813 48 E CB 0.216 29.971 29.700 0.091 0.000 0.780 48 E HN 0.260 8.779 8.360 0.265 0.000 0.455 49 R N -0.520 119.897 120.500 -0.138 0.000 2.296 49 R HA 0.089 4.191 4.340 -0.396 0.000 0.327 49 R C -1.566 174.321 176.300 -0.689 0.000 1.137 49 R CA -0.723 55.061 56.100 -0.527 0.000 1.020 49 R CB -1.930 27.949 30.300 -0.703 0.000 1.110 49 R HN -0.039 8.167 8.270 -0.106 0.000 0.499 50 W N 4.368 125.271 121.300 -0.661 0.000 3.889 50 W HA 0.143 4.508 4.660 -0.492 0.000 0.310 50 W C -2.388 174.053 176.519 -0.130 0.000 1.167 50 W CA -0.327 56.773 57.345 -0.409 0.000 1.299 50 W CB 2.137 31.443 29.460 -0.256 0.000 1.214 50 W HN -0.122 7.935 8.180 -0.206 0.000 0.451 51 S N 4.368 119.962 115.700 -0.176 0.000 2.427 51 S HA -0.090 4.371 4.470 -0.014 0.000 0.224 51 S C -0.672 173.851 174.600 -0.129 0.000 1.047 51 S CA 0.755 58.910 58.200 -0.075 0.000 0.953 51 S CB 0.581 63.788 63.200 0.012 0.000 0.824 51 S HN -0.224 7.931 8.310 -0.259 0.000 0.502 52 H N 3.464 122.276 119.070 -0.431 0.000 2.782 52 H HA -0.016 4.433 4.556 -0.179 0.000 0.285 52 H C -0.911 174.236 175.328 -0.301 0.000 1.093 52 H CA 0.555 56.400 56.048 -0.339 0.000 1.410 52 H CB 0.183 29.705 29.762 -0.400 0.000 1.439 52 H HN -0.284 7.717 8.280 -0.465 0.000 0.469 53 R N 3.015 123.357 120.500 -0.264 0.000 3.917 53 R HA -0.356 3.990 4.340 0.010 0.000 0.464 53 R C -1.807 174.732 176.300 0.399 0.000 0.241 53 R CA 1.100 57.213 56.100 0.022 0.000 1.459 53 R CB -0.745 29.599 30.300 0.073 0.000 1.084 53 R HN 0.360 8.431 8.270 -0.330 0.000 0.525 54 Y N -7.499 113.008 120.300 0.346 0.000 2.648 54 Y HA 0.206 5.163 4.550 0.678 0.000 0.270 54 Y C -2.437 173.682 175.900 0.367 0.000 1.043 54 Y CA 0.190 58.543 58.100 0.421 0.000 1.238 54 Y CB 2.115 40.684 38.460 0.182 0.000 1.385 54 Y HN 0.090 8.392 8.280 0.036 0.000 0.569 55 D N -0.976 119.299 120.400 -0.208 0.000 2.671 55 D HA 0.974 5.736 4.640 -0.218 -0.253 0.232 55 D C -0.770 175.475 176.300 -0.092 0.000 1.114 55 D CA -1.460 52.347 54.000 -0.320 0.000 0.858 55 D CB 3.271 43.628 40.800 -0.738 0.000 1.544 55 D HN -0.624 7.656 8.370 -0.150 0.000 0.471 56 E N 0.009 120.118 120.200 -0.151 0.000 2.388 56 E HA 0.223 4.554 4.350 -0.032 0.000 0.280 56 E C -2.452 173.986 176.600 -0.269 0.000 1.019 56 E CA -1.382 54.983 56.400 -0.058 0.000 0.806 56 E CB 4.265 34.097 29.700 0.220 0.000 1.246 56 E HN 0.145 8.321 8.360 -0.306 0.000 0.443 57 W N 3.804 125.029 121.300 -0.125 0.000 2.311 57 W HA 0.678 5.442 4.660 -0.262 -0.261 0.317 57 W C -0.066 176.250 176.519 -0.338 0.000 1.065 57 W CA -1.148 56.051 57.345 -0.244 0.000 1.364 57 W CB 0.536 29.846 29.460 -0.251 0.000 1.233 57 W HN 0.317 8.579 8.180 0.136 0.000 0.409 58 I N -0.032 120.438 120.570 -0.167 0.000 3.002 58 I HA 0.384 4.277 4.170 -0.463 0.000 0.310 58 I C -2.144 173.743 176.117 -0.383 0.000 1.087 58 I CA -2.581 58.546 61.300 -0.288 0.000 1.017 58 I CB 4.022 41.977 38.000 -0.076 0.000 1.226 58 I HN 0.487 8.590 8.210 -0.179 0.000 0.443 59 Y N -1.735 118.511 120.300 -0.091 0.000 2.361 59 Y HA 0.369 4.782 4.550 -0.494 -0.160 0.332 59 Y C 1.191 177.037 175.900 -0.090 0.000 1.101 59 Y CA -1.759 56.199 58.100 -0.236 0.000 1.137 59 Y CB 1.491 39.875 38.460 -0.126 0.000 1.207 59 Y HN 0.183 8.408 8.280 -0.092 0.000 0.463 60 W N 2.075 123.509 121.300 0.223 0.000 2.417 60 W HA -0.104 4.633 4.660 0.129 0.000 0.332 60 W C -0.632 175.975 176.519 0.147 0.000 1.413 60 W CA -1.111 56.325 57.345 0.151 0.000 1.299 60 W CB -1.370 28.164 29.460 0.122 0.000 1.304 60 W HN 0.137 7.797 8.180 -0.867 0.000 0.565 61 D N -2.612 118.007 120.400 0.366 0.000 2.860 61 D HA -0.537 4.417 4.640 0.299 -0.134 0.229 61 D C 0.150 176.596 176.300 0.243 0.000 1.169 61 D CA 1.151 55.316 54.000 0.275 0.000 0.737 61 D CB -1.847 39.062 40.800 0.182 0.000 1.080 61 D HN -0.289 8.199 8.370 0.350 0.092 0.424 62 S N -0.933 114.920 115.700 0.256 0.000 2.470 62 S HA -0.198 4.356 4.470 0.141 0.000 0.225 62 S C 0.120 174.827 174.600 0.178 0.000 1.006 62 S CA 2.165 60.480 58.200 0.192 0.000 0.934 62 S CB 0.645 63.973 63.200 0.213 0.000 0.778 62 S HN -0.386 8.053 8.310 0.295 0.048 0.517 63 N N -1.190 117.635 118.700 0.208 0.000 2.707 63 N HA 0.023 4.859 4.740 0.160 0.000 0.330 63 N C 0.167 175.780 175.510 0.172 0.000 0.667 63 N CA 1.099 54.252 53.050 0.171 0.000 1.417 63 N CB 0.317 38.890 38.487 0.142 0.000 1.416 63 N HN -0.195 8.294 8.380 0.240 0.035 1.551 64 R N 0.617 121.192 120.500 0.125 0.000 2.727 64 R HA 0.201 4.368 4.340 -0.289 0.000 0.410 64 R C -2.290 174.082 176.300 0.120 0.000 1.101 64 R CA -0.207 55.856 56.100 -0.062 0.000 1.045 64 R CB 0.518 30.733 30.300 -0.142 0.000 1.380 64 R HN 0.189 8.544 8.270 0.143 0.000 0.587 65 L N -0.915 120.545 121.223 0.395 0.000 2.381 65 L HA 0.874 5.594 4.340 0.333 -0.180 0.274 65 L C -1.756 175.366 176.870 0.421 0.000 0.988 65 L CA -1.418 53.649 54.840 0.378 0.000 0.824 65 L CB 2.134 44.324 42.059 0.220 0.000 1.263 65 L HN -0.521 7.897 8.230 0.413 0.060 0.410 66 R N 3.638 124.321 120.500 0.305 0.000 2.480 66 R HA 0.550 4.881 4.340 -0.015 0.000 0.306 66 R C -2.561 173.738 176.300 -0.002 0.000 0.958 66 R CA -3.406 52.681 56.100 -0.022 0.000 0.861 66 R CB 3.495 33.472 30.300 -0.538 0.000 1.171 66 R HN 1.082 9.438 8.270 0.343 0.120 0.445 67 P HA 0.060 4.581 4.420 0.027 -0.084 0.296 67 P C -1.041 176.225 177.300 -0.057 0.000 1.295 67 P CA -0.565 62.525 63.100 -0.017 0.000 0.754 67 P CB 0.684 32.356 31.700 -0.047 0.000 1.311 68 L N -2.856 118.338 121.223 -0.049 0.000 2.468 68 L HA -0.185 4.302 4.340 -0.049 -0.176 0.253 68 L C 2.239 179.064 176.870 -0.076 0.000 1.237 68 L CA -0.418 54.390 54.840 -0.053 0.000 0.823 68 L CB 0.649 42.686 42.059 -0.037 0.000 1.124 68 L HN -0.170 8.035 8.230 -0.042 0.000 0.504 69 E N -0.723 119.437 120.200 -0.068 0.000 2.086 69 E HA -0.369 3.927 4.350 -0.091 0.000 0.205 69 E C 0.444 177.000 176.600 -0.074 0.000 1.027 69 E CA 2.241 58.598 56.400 -0.073 0.000 0.830 69 E CB 0.352 30.021 29.700 -0.053 0.000 0.751 69 E HN 0.200 8.527 8.360 -0.054 0.000 0.456 70 R N 0.000 120.462 120.500 -0.064 0.000 2.786 70 R HA 0.000 4.296 4.340 -0.073 0.000 0.208 70 R CA 0.000 56.061 56.100 -0.064 0.000 0.921 70 R CB 0.000 30.263 30.300 -0.062 0.000 0.687 70 R HN 0.000 8.237 8.270 -0.056 0.000 0.535