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 2juf_1_A DATA FIRST_RESID 14 DATA SEQUENCE YGEYVQQTLQ PGMRVRMLDD YEEISAGDEG EFRQSNNGIP PVQVFWQSTG DATA SEQUENCE RTYWVHWHML EILG 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 14 Y HA 0.000 4.649 4.550 0.164 0.000 0.201 14 Y C 0.000 176.004 175.900 0.173 0.000 1.272 14 Y CA 0.000 58.184 58.100 0.140 0.000 1.940 14 Y CB 0.000 38.640 38.460 0.300 0.000 1.050 15 G N 0.611 109.420 108.800 0.014 0.000 2.432 15 G HA2 -0.386 3.731 3.960 0.129 0.000 0.219 15 G HA3 -0.386 3.611 3.960 0.062 0.000 0.219 15 G C 0.802 175.609 174.900 -0.156 0.000 1.135 15 G CA 2.001 47.113 45.100 0.021 0.000 0.767 15 G HN 0.469 8.684 8.290 -0.126 0.000 0.550 16 E N 1.406 121.514 120.200 -0.154 0.000 2.051 16 E HA -0.298 3.890 4.350 -0.271 0.000 0.192 16 E C 1.575 178.045 176.600 -0.216 0.000 0.991 16 E CA 2.611 58.896 56.400 -0.193 0.000 0.799 16 E CB -0.312 29.327 29.700 -0.101 0.000 0.748 16 E HN 0.390 8.672 8.360 -0.108 0.013 0.449 17 Y N -1.296 118.856 120.300 -0.248 0.000 2.097 17 Y HA -0.368 4.073 4.550 -0.181 0.000 0.282 17 Y C 1.433 177.161 175.900 -0.286 0.000 1.152 17 Y CA 2.528 60.484 58.100 -0.240 0.000 1.136 17 Y CB -0.291 38.040 38.460 -0.216 0.000 0.975 17 Y HN -0.390 7.807 8.280 -0.011 0.077 0.498 18 V N -3.692 115.818 119.914 -0.673 0.000 2.427 18 V HA -0.555 3.021 4.120 -0.907 0.000 0.248 18 V C 1.531 177.328 176.094 -0.495 0.000 1.051 18 V CA 3.565 65.499 62.300 -0.609 0.000 1.048 18 V CB -0.668 31.011 31.823 -0.241 0.000 0.666 18 V HN -0.464 7.444 8.190 -0.471 0.000 0.456 19 Q N -2.081 117.299 119.800 -0.700 0.000 2.181 19 Q HA -0.373 2.754 4.340 -2.021 0.000 0.205 19 Q C 1.309 176.892 176.000 -0.695 0.000 0.980 19 Q CA 3.072 58.141 55.803 -1.224 0.000 0.862 19 Q CB -0.175 27.750 28.738 -1.354 0.000 0.905 19 Q HN -0.385 7.536 8.270 -0.580 0.000 0.429 20 Q N -3.398 116.101 119.800 -0.502 0.000 2.123 20 Q HA -0.011 4.143 4.340 -0.311 0.000 0.196 20 Q C 1.542 177.344 176.000 -0.331 0.000 0.958 20 Q CA 1.263 56.857 55.803 -0.349 0.000 0.841 20 Q CB 0.459 29.047 28.738 -0.251 0.000 0.915 20 Q HN -0.631 7.187 8.270 -0.512 0.145 0.455 21 T N -2.982 111.323 114.554 -0.415 0.000 3.040 21 T HA 0.026 4.217 4.350 -0.264 0.000 0.250 21 T C 0.236 174.733 174.700 -0.339 0.000 1.058 21 T CA -0.167 61.718 62.100 -0.357 0.000 0.988 21 T CB 0.903 69.510 68.868 -0.435 0.000 0.993 21 T HN -0.609 7.223 8.240 -0.531 0.090 0.519 22 L N 2.397 123.397 121.223 -0.371 0.000 2.565 22 L HA -0.154 3.992 4.340 -0.323 0.000 0.275 22 L C -0.205 176.244 176.870 -0.700 0.000 1.137 22 L CA 0.096 54.679 54.840 -0.427 0.000 0.915 22 L CB -1.325 40.616 42.059 -0.197 0.000 1.232 22 L HN -0.520 7.478 8.230 -0.388 0.000 0.473 23 Q N 5.300 124.776 119.800 -0.541 0.000 2.259 23 Q HA 0.243 4.343 4.340 -0.401 0.000 0.249 23 Q C -1.801 173.898 176.000 -0.503 0.000 0.914 23 Q CA -2.739 52.803 55.803 -0.436 0.000 0.904 23 Q CB 0.223 28.830 28.738 -0.218 0.000 1.213 23 Q HN -0.079 7.960 8.270 -0.385 0.000 0.428 24 P HA -0.208 4.539 4.420 0.545 0.000 0.248 24 P C -0.828 176.534 177.300 0.104 0.000 1.550 24 P CA 0.718 63.886 63.100 0.114 0.000 1.252 24 P CB -1.546 30.225 31.700 0.119 0.000 1.869 25 G N 1.399 110.281 108.800 0.138 0.000 2.240 25 G HA2 -0.199 3.925 3.960 0.077 0.000 0.181 25 G HA3 -0.199 3.779 3.960 0.029 0.000 0.181 25 G C -1.070 173.844 174.900 0.024 0.000 1.028 25 G CA -0.185 44.954 45.100 0.066 0.000 0.760 25 G HN 0.181 8.554 8.290 0.199 0.035 0.508 26 M N -3.227 116.384 119.600 0.019 0.000 2.369 26 M HA 0.280 4.753 4.480 -0.012 0.000 0.291 26 M C -1.483 174.823 176.300 0.010 0.000 1.178 26 M CA -1.058 54.237 55.300 -0.008 0.000 0.996 26 M CB 2.388 34.958 32.600 -0.051 0.000 1.472 26 M HN -0.893 7.418 8.290 0.034 0.000 0.496 27 R N 2.013 122.515 120.500 0.004 0.000 2.265 27 R HA 0.605 5.109 4.340 -0.017 -0.174 0.319 27 R C -0.633 175.678 176.300 0.018 0.000 1.006 27 R CA -1.331 54.771 56.100 0.004 0.000 0.880 27 R CB 0.063 30.374 30.300 0.017 0.000 1.077 27 R HN 0.040 8.312 8.270 0.003 0.000 0.454 28 V N -0.342 119.563 119.914 -0.016 0.000 3.166 28 V HA 0.781 5.027 4.120 0.084 -0.075 0.317 28 V C -1.566 174.591 176.094 0.106 0.000 1.136 28 V CA -3.071 59.243 62.300 0.023 0.000 1.035 28 V CB 3.402 35.184 31.823 -0.069 0.000 1.110 28 V HN 0.546 8.580 8.190 -0.073 0.113 0.450 29 R N -0.255 120.394 120.500 0.248 0.000 2.651 29 R HA 0.539 5.245 4.340 0.367 -0.145 0.278 29 R C -2.350 174.203 176.300 0.423 0.000 1.010 29 R CA -1.510 54.788 56.100 0.331 0.000 0.896 29 R CB 4.798 35.233 30.300 0.225 0.000 1.211 29 R HN 0.647 9.070 8.270 0.256 0.000 0.456 30 M N 5.894 125.696 119.600 0.337 0.000 2.063 30 M HA 0.383 4.962 4.480 0.165 0.000 0.348 30 M C -0.919 175.436 176.300 0.092 0.000 1.180 30 M CA -1.344 54.016 55.300 0.099 0.000 1.059 30 M CB 1.514 33.910 32.600 -0.340 0.000 1.544 30 M HN 0.636 9.120 8.290 0.324 0.000 0.447 31 L N 4.163 125.463 121.223 0.128 0.000 2.591 31 L HA 0.363 4.746 4.340 0.072 0.000 0.228 31 L C -0.711 176.195 176.870 0.060 0.000 1.133 31 L CA 0.286 55.179 54.840 0.090 0.000 0.880 31 L CB 0.295 42.409 42.059 0.091 0.000 1.033 31 L HN 0.258 8.593 8.230 0.174 0.000 0.450 32 D N -2.262 118.186 120.400 0.080 0.000 2.661 32 D HA 0.088 4.743 4.640 0.025 0.000 0.228 32 D C -1.711 174.629 176.300 0.067 0.000 1.183 32 D CA -1.173 52.865 54.000 0.063 0.000 0.844 32 D CB 3.790 44.639 40.800 0.081 0.000 1.555 32 D HN -0.459 7.907 8.370 0.101 0.064 0.453 33 D N -0.327 120.077 120.400 0.006 0.000 2.348 33 D HA -0.156 4.537 4.640 -0.025 -0.068 0.253 33 D C -1.633 174.649 176.300 -0.032 0.000 1.161 33 D CA 0.344 54.331 54.000 -0.021 0.000 0.876 33 D CB -0.090 40.681 40.800 -0.049 0.000 1.160 33 D HN 0.055 8.417 8.370 -0.014 0.000 0.459 34 Y N 4.300 124.500 120.300 -0.167 0.000 2.596 34 Y HA 0.016 4.521 4.550 -0.076 0.000 0.326 34 Y C 0.776 176.578 175.900 -0.164 0.000 1.167 34 Y CA -0.367 57.643 58.100 -0.150 0.000 1.246 34 Y CB 2.785 41.116 38.460 -0.216 0.000 1.347 34 Y HN 0.063 8.256 8.280 0.015 0.096 0.515 35 E N -1.605 118.586 120.200 -0.014 0.000 2.130 35 E HA -0.302 4.004 4.350 -0.073 0.000 0.196 35 E C 0.088 176.588 176.600 -0.167 0.000 0.998 35 E CA 2.485 58.839 56.400 -0.076 0.000 0.806 35 E CB 0.057 29.781 29.700 0.040 0.000 0.738 35 E HN 0.514 8.942 8.360 0.112 0.000 0.459 36 E N -6.521 113.507 120.200 -0.286 0.000 2.702 36 E HA 0.048 4.281 4.350 -0.195 0.000 0.225 36 E C -1.674 174.763 176.600 -0.272 0.000 0.942 36 E CA -0.298 55.930 56.400 -0.286 0.000 1.210 36 E CB 0.698 30.167 29.700 -0.385 0.000 1.143 36 E HN -0.036 8.102 8.360 -0.325 0.027 0.544 37 I N -0.555 119.844 120.570 -0.284 0.000 2.530 37 I HA 0.147 4.132 4.170 -0.307 0.000 0.297 37 I C -0.921 175.060 176.117 -0.226 0.000 1.011 37 I CA -1.070 60.020 61.300 -0.351 0.000 1.107 37 I CB 3.289 40.851 38.000 -0.729 0.000 1.285 37 I HN -1.059 6.891 8.210 -0.224 0.125 0.436 38 S N 4.680 120.266 115.700 -0.190 0.000 2.616 38 S HA 0.180 4.594 4.470 -0.093 0.000 0.277 38 S C -0.093 174.443 174.600 -0.107 0.000 1.234 38 S CA -0.884 57.249 58.200 -0.112 0.000 1.028 38 S CB 0.937 64.096 63.200 -0.069 0.000 0.988 38 S HN 0.277 8.470 8.310 -0.195 0.000 0.522 39 A N 3.124 125.910 122.820 -0.056 0.000 2.444 39 A HA -0.201 4.236 4.320 -0.028 -0.134 0.273 39 A C 0.655 178.235 177.584 -0.007 0.000 1.136 39 A CA 0.718 52.740 52.037 -0.025 0.000 0.799 39 A CB -0.815 18.178 19.000 -0.011 0.000 1.081 39 A HN 0.484 8.604 8.150 -0.049 0.000 0.509 40 G N 4.714 113.524 108.800 0.017 0.000 2.211 40 G HA2 -0.360 3.634 3.960 0.058 0.000 0.201 40 G HA3 -0.360 3.617 3.960 0.029 0.000 0.201 40 G C -1.222 173.717 174.900 0.065 0.000 0.997 40 G CA -0.510 44.615 45.100 0.042 0.000 0.652 40 G HN 0.538 8.841 8.290 0.021 0.000 0.500 41 D N 1.501 121.931 120.400 0.051 0.000 2.344 41 D HA 0.065 4.771 4.640 0.111 0.000 0.244 41 D C -1.636 174.855 176.300 0.318 0.000 1.134 41 D CA 0.048 54.119 54.000 0.118 0.000 0.930 41 D CB 1.555 42.367 40.800 0.019 0.000 1.175 41 D HN -0.561 7.743 8.370 -0.007 0.062 0.437 42 E N -0.814 119.611 120.200 0.375 0.000 2.336 42 E HA 0.464 5.189 4.350 0.450 -0.105 0.267 42 E C -1.191 175.531 176.600 0.204 0.000 0.906 42 E CA -1.143 55.459 56.400 0.336 0.000 0.781 42 E CB 4.857 34.657 29.700 0.166 0.000 1.261 42 E HN 0.026 8.561 8.360 0.291 0.000 0.436 43 G N -1.592 107.110 108.800 -0.164 0.000 2.870 43 G HA2 0.545 4.505 3.960 -0.231 0.000 0.299 43 G HA3 0.545 3.803 3.960 -1.142 0.017 0.299 43 G C -2.762 171.972 174.900 -0.278 0.000 1.324 43 G CA -0.572 44.253 45.100 -0.459 0.000 0.808 43 G HN -0.079 8.042 8.290 -0.115 0.099 0.535 44 E N -0.559 119.479 120.200 -0.270 0.000 2.292 44 E HA 0.763 5.276 4.350 -0.081 -0.212 0.272 44 E C -1.760 174.766 176.600 -0.123 0.000 0.881 44 E CA -2.799 53.527 56.400 -0.123 0.000 0.754 44 E CB 4.282 33.947 29.700 -0.059 0.000 1.201 44 E HN -0.339 7.812 8.360 -0.349 0.000 0.425 45 F N 7.184 127.034 119.950 -0.167 0.000 2.533 45 F HA -0.067 4.354 4.527 -0.176 0.000 0.378 45 F C -1.152 174.584 175.800 -0.107 0.000 1.070 45 F CA 1.488 59.407 58.000 -0.134 0.000 1.172 45 F CB 0.792 39.751 39.000 -0.069 0.000 1.085 45 F HN 0.482 8.860 8.300 0.130 0.000 0.552 46 R N 6.220 126.493 120.500 -0.378 0.000 2.121 46 R HA 0.053 4.329 4.340 -0.106 0.000 0.206 46 R C -0.163 175.953 176.300 -0.308 0.000 1.094 46 R CA 0.105 56.056 56.100 -0.248 0.000 1.055 46 R CB 1.472 31.634 30.300 -0.231 0.000 0.964 46 R HN 0.048 7.946 8.270 -0.619 0.000 0.473 47 Q N -2.946 116.462 119.800 -0.654 0.000 2.721 47 Q HA 0.249 4.398 4.340 -0.318 0.000 0.282 47 Q C -2.629 172.988 176.000 -0.639 0.000 0.932 47 Q CA -0.726 54.781 55.803 -0.493 0.000 0.816 47 Q CB 2.488 31.119 28.738 -0.178 0.000 1.506 47 Q HN -0.606 7.170 8.270 -0.825 0.000 0.399 48 S N -1.025 114.538 115.700 -0.228 0.000 2.745 48 S HA 0.273 4.648 4.470 -0.158 0.000 0.306 48 S C -0.746 173.925 174.600 0.118 0.000 1.137 48 S CA -1.340 56.865 58.200 0.008 0.000 0.900 48 S CB 2.375 65.874 63.200 0.498 0.000 1.176 48 S HN 0.076 8.383 8.310 -0.004 0.000 0.520 49 N N 0.340 119.155 118.700 0.192 0.000 2.321 49 N HA 0.224 5.044 4.740 0.133 0.000 0.299 49 N C -0.303 175.348 175.510 0.236 0.000 1.048 49 N CA -0.499 52.656 53.050 0.175 0.000 0.836 49 N CB 2.335 40.904 38.487 0.137 0.000 1.269 49 N HN 0.272 8.791 8.380 0.232 0.000 0.486 50 N N 4.319 123.112 118.700 0.155 0.000 2.080 50 N HA -0.203 4.604 4.740 0.111 0.000 0.189 50 N C 1.147 176.720 175.510 0.105 0.000 1.036 50 N CA 2.591 55.708 53.050 0.111 0.000 0.846 50 N CB 0.033 38.557 38.487 0.062 0.000 1.015 50 N HN 0.414 8.867 8.380 0.122 0.000 0.423 51 G N -1.148 107.711 108.800 0.099 0.000 2.662 51 G HA2 0.031 4.034 3.960 0.072 0.000 0.212 51 G HA3 0.031 4.033 3.960 0.070 0.000 0.212 51 G C -0.566 174.407 174.900 0.121 0.000 1.141 51 G CA -0.054 45.099 45.100 0.088 0.000 0.797 51 G HN -0.136 8.210 8.290 0.094 0.000 0.531 52 I N 2.367 123.025 120.570 0.146 0.000 2.307 52 I HA 0.211 4.463 4.170 0.137 0.000 0.289 52 I C -1.163 175.092 176.117 0.230 0.000 1.021 52 I CA -4.268 57.123 61.300 0.153 0.000 1.224 52 I CB 0.421 38.486 38.000 0.109 0.000 1.376 52 I HN -0.524 7.774 8.210 0.146 0.000 0.470 53 P HA 0.072 4.895 4.420 0.672 0.000 0.218 53 P C -1.964 175.329 177.300 -0.012 0.000 1.148 53 P CA 1.050 64.351 63.100 0.336 0.000 0.822 53 P CB -0.897 31.025 31.700 0.370 0.000 0.784 54 P HA -0.073 4.459 4.420 -0.067 -0.152 0.264 54 P C -0.661 176.558 177.300 -0.135 0.000 1.236 54 P CA -0.670 62.421 63.100 -0.016 0.000 0.811 54 P CB -0.120 31.663 31.700 0.137 0.000 0.840 55 V N 5.108 124.754 119.914 -0.446 0.000 2.546 55 V HA 0.065 3.985 4.120 -0.334 0.000 0.284 55 V C -1.290 174.583 176.094 -0.368 0.000 1.050 55 V CA -2.302 59.701 62.300 -0.494 0.000 0.981 55 V CB 2.279 33.551 31.823 -0.917 0.000 0.990 55 V HN 0.403 8.206 8.190 -0.645 0.000 0.474 56 Q N 8.796 128.366 119.800 -0.383 0.000 2.296 56 Q HA 0.466 4.820 4.340 -0.398 -0.252 0.257 56 Q C -0.813 174.929 176.000 -0.430 0.000 0.942 56 Q CA -0.959 54.597 55.803 -0.412 0.000 0.939 56 Q CB 0.357 28.833 28.738 -0.438 0.000 1.198 56 Q HN -0.151 7.893 8.270 -0.376 0.000 0.429 57 V N -1.372 118.312 119.914 -0.384 0.000 2.760 57 V HA 0.642 4.629 4.120 -0.431 -0.125 0.309 57 V C -1.915 173.834 176.094 -0.575 0.000 1.077 57 V CA -2.633 59.354 62.300 -0.523 0.000 0.910 57 V CB 2.770 34.157 31.823 -0.728 0.000 1.008 57 V HN -0.074 7.946 8.190 -0.284 0.000 0.424 58 F N 6.752 126.379 119.950 -0.539 0.000 2.434 58 F HA 0.101 4.535 4.527 -0.232 -0.046 0.358 58 F C -1.740 173.828 175.800 -0.388 0.000 1.136 58 F CA -0.915 56.877 58.000 -0.347 0.000 1.157 58 F CB 0.893 39.764 39.000 -0.216 0.000 1.167 58 F HN -0.175 7.997 8.300 -0.214 0.000 0.539 59 W N 7.244 128.335 121.300 -0.349 0.000 2.351 59 W HA 0.183 4.925 4.660 -0.114 -0.151 0.311 59 W C 0.909 177.229 176.519 -0.333 0.000 1.168 59 W CA -1.055 56.141 57.345 -0.247 0.000 1.200 59 W CB 0.613 29.947 29.460 -0.210 0.000 1.221 59 W HN 0.508 8.498 8.180 -0.317 0.000 0.519 60 Q N 4.695 124.545 119.800 0.083 0.000 2.172 60 Q HA -0.389 3.955 4.340 0.006 0.000 0.200 60 Q C 0.823 176.831 176.000 0.013 0.000 0.964 60 Q CA 2.295 58.124 55.803 0.045 0.000 0.855 60 Q CB -0.285 28.515 28.738 0.104 0.000 0.918 60 Q HN 0.134 8.520 8.270 0.193 0.000 0.444 61 S N -1.472 114.249 115.700 0.035 0.000 2.357 61 S HA -0.175 4.294 4.470 -0.000 0.000 0.221 61 S C 1.437 176.006 174.600 -0.052 0.000 1.031 61 S CA 2.189 60.384 58.200 -0.008 0.000 0.982 61 S CB 0.197 63.385 63.200 -0.019 0.000 0.853 61 S HN -0.519 8.172 8.310 0.100 -0.321 0.458 62 T N -0.625 113.879 114.554 -0.082 0.000 3.067 62 T HA -0.017 4.271 4.350 -0.104 0.000 0.257 62 T C 1.021 175.629 174.700 -0.154 0.000 1.105 62 T CA -0.038 61.989 62.100 -0.122 0.000 1.104 62 T CB 0.589 69.359 68.868 -0.163 0.000 0.925 62 T HN -0.248 7.961 8.240 -0.051 0.000 0.498 63 G N 0.802 109.462 108.800 -0.234 0.000 2.143 63 G HA2 -0.381 3.382 3.960 -0.351 0.000 0.248 63 G HA3 -0.381 3.490 3.960 -0.147 0.000 0.248 63 G C -1.369 173.157 174.900 -0.622 0.000 0.991 63 G CA 0.049 44.950 45.100 -0.332 0.000 0.689 63 G HN -0.305 7.737 8.290 -0.205 0.124 0.522 64 R N -4.327 115.728 120.500 -0.741 0.000 2.752 64 R HA 0.388 4.414 4.340 -0.524 0.000 0.271 64 R C -2.442 173.623 176.300 -0.391 0.000 1.026 64 R CA -2.375 53.412 56.100 -0.521 0.000 0.901 64 R CB 1.661 31.867 30.300 -0.158 0.000 1.243 64 R HN -0.521 7.373 8.270 -0.584 0.027 0.463 65 T N 2.585 117.057 114.554 -0.137 0.000 2.749 65 T HA 0.372 4.785 4.350 -0.126 -0.138 0.295 65 T C -1.123 173.468 174.700 -0.182 0.000 0.936 65 T CA 0.578 62.611 62.100 -0.112 0.000 1.060 65 T CB -0.034 68.787 68.868 -0.078 0.000 0.904 65 T HN 0.205 8.422 8.240 -0.039 0.000 0.500 66 Y N 7.397 127.557 120.300 -0.233 0.000 2.576 66 Y HA 0.294 4.416 4.550 -0.713 0.000 0.346 66 Y C -1.713 174.047 175.900 -0.233 0.000 1.018 66 Y CA -1.984 55.938 58.100 -0.297 0.000 1.050 66 Y CB 4.617 43.086 38.460 0.014 0.000 1.280 66 Y HN 0.224 8.561 8.280 0.095 0.000 0.474 67 W N 3.154 124.148 121.300 -0.508 0.000 2.485 67 W HA 0.055 4.709 4.660 -0.226 -0.130 0.315 67 W C -0.754 175.667 176.519 -0.164 0.000 1.304 67 W CA -0.163 56.980 57.345 -0.337 0.000 1.345 67 W CB -0.587 28.640 29.460 -0.388 0.000 1.368 67 W HN 0.024 7.517 8.180 -1.146 0.000 0.497 68 V N -4.203 115.720 119.914 0.014 0.000 3.001 68 V HA 0.411 4.522 4.120 -0.014 0.000 0.314 68 V C -2.044 174.048 176.094 -0.003 0.000 1.099 68 V CA -3.747 58.491 62.300 -0.104 0.000 0.989 68 V CB 3.619 35.237 31.823 -0.342 0.000 1.040 68 V HN 0.158 8.315 8.190 -0.056 0.000 0.434 69 H N 3.159 122.286 119.070 0.095 0.000 2.511 69 H HA 0.273 4.805 4.556 -0.040 0.000 0.346 69 H C 0.756 176.141 175.328 0.094 0.000 1.128 69 H CA -0.629 55.472 56.048 0.088 0.000 1.342 69 H CB 3.121 33.034 29.762 0.251 0.000 1.470 69 H HN -0.039 8.520 8.280 0.465 0.000 0.546 70 W N 4.235 125.374 121.300 -0.268 0.000 2.338 70 W HA -0.305 4.359 4.660 0.005 0.000 0.304 70 W C 2.122 178.704 176.519 0.105 0.000 1.212 70 W CA 3.262 60.543 57.345 -0.106 0.000 1.264 70 W CB 0.244 29.585 29.460 -0.197 0.000 1.142 70 W HN 0.859 8.632 8.180 -0.678 0.000 0.512 71 H N -1.636 117.599 119.070 0.274 0.000 2.491 71 H HA -0.197 4.699 4.556 0.452 -0.069 0.290 71 H C 0.946 176.559 175.328 0.475 0.000 1.050 71 H CA 2.044 58.359 56.048 0.444 0.000 1.309 71 H CB 0.239 30.288 29.762 0.479 0.000 1.392 71 H HN -0.669 7.696 8.280 0.141 0.000 0.554 72 M N -4.018 115.889 119.600 0.513 0.000 2.428 72 M HA 0.030 4.683 4.480 0.288 0.000 0.239 72 M C -1.707 174.800 176.300 0.346 0.000 1.121 72 M CA 0.196 55.719 55.300 0.371 0.000 1.019 72 M CB 1.421 34.261 32.600 0.400 0.000 1.485 72 M HN 0.005 8.603 8.290 0.563 0.030 0.484 73 L N 0.240 121.685 121.223 0.370 0.000 2.265 73 L HA 0.354 5.012 4.340 0.337 -0.116 0.288 73 L C -1.293 175.845 176.870 0.447 0.000 1.058 73 L CA -1.075 53.971 54.840 0.342 0.000 0.809 73 L CB 0.078 42.274 42.059 0.228 0.000 1.179 73 L HN -0.720 7.554 8.230 0.395 0.192 0.429 74 E N 6.138 126.594 120.200 0.427 0.000 2.244 74 E HA 0.361 5.129 4.350 0.697 0.000 0.266 74 E C -1.574 175.220 176.600 0.324 0.000 0.914 74 E CA -2.768 53.923 56.400 0.485 0.000 0.794 74 E CB 4.082 34.014 29.700 0.387 0.000 1.210 74 E HN 0.391 8.975 8.360 0.374 0.000 0.414 75 I N -0.177 120.575 120.570 0.304 0.000 2.362 75 I HA 0.351 4.620 4.170 0.165 0.000 0.289 75 I C -1.403 174.830 176.117 0.193 0.000 0.994 75 I CA -0.723 60.694 61.300 0.196 0.000 1.158 75 I CB 0.883 38.954 38.000 0.117 0.000 1.315 75 I HN -0.239 8.216 8.210 0.407 0.000 0.451 76 L N 4.198 125.509 121.223 0.146 0.000 2.966 76 L HA 0.298 4.713 4.340 0.125 0.000 0.262 76 L C 1.030 177.952 176.870 0.086 0.000 1.165 76 L CA -0.792 54.119 54.840 0.119 0.000 0.978 76 L CB 0.421 42.546 42.059 0.111 0.000 1.337 76 L HN 0.359 8.671 8.230 0.135 0.000 0.563 77 G N 0.000 108.845 108.800 0.075 0.000 5.446 77 G HA2 0.000 nan 3.960 nan 0.000 0.244 77 G HA3 0.000 3.984 3.960 0.041 0.000 0.244 77 G CA 0.000 45.130 45.100 0.050 0.000 0.502 77 G HN 0.000 8.341 8.290 0.084 0.000 0.925