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 1qp2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVQRGSKVRI LRPESYWFQD VGTVASVDQS GIKYPVIVRF EKVNYSGXXX DATA SEQUENCE XXXXINTNNF AEDELVEVEA PKAKPKK 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 4.480 4.480 -0.001 0.000 0.000 1 M C 0.000 176.295 176.300 -0.009 0.000 0.000 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.000 1 M CB 0.000 32.597 32.600 -0.004 0.000 0.000 2 V N 7.822 127.732 119.914 -0.007 0.000 2.339 2 V HA -0.041 4.067 4.120 -0.021 0.000 0.261 2 V C -0.786 175.300 176.094 -0.013 0.000 1.058 2 V CA -0.572 61.720 62.300 -0.013 0.000 0.897 2 V CB -1.378 30.440 31.823 -0.008 0.000 1.052 2 V HN 0.298 8.488 8.190 -0.001 0.000 0.480 3 Q N 6.689 126.477 119.800 -0.019 0.000 2.293 3 Q HA 0.216 4.548 4.340 -0.014 0.000 0.216 3 Q C -0.609 175.375 176.000 -0.028 0.000 1.003 3 Q CA -1.667 54.125 55.803 -0.019 0.000 0.995 3 Q CB 2.173 30.900 28.738 -0.017 0.000 1.172 3 Q HN -0.111 8.145 8.270 -0.022 0.000 0.518 4 R N 0.360 120.844 120.500 -0.027 0.000 2.345 4 R HA -0.390 4.053 4.340 -0.043 -0.129 0.331 4 R C 0.638 176.914 176.300 -0.040 0.000 1.067 4 R CA 1.095 57.173 56.100 -0.036 0.000 0.962 4 R CB -1.023 29.259 30.300 -0.029 0.000 0.987 4 R HN 0.390 8.647 8.270 -0.021 0.000 0.451 5 G N 3.711 112.480 108.800 -0.052 0.000 2.545 5 G HA2 -0.296 3.629 3.960 -0.058 0.000 0.195 5 G HA3 -0.296 3.639 3.960 -0.042 0.000 0.195 5 G C -0.608 174.260 174.900 -0.054 0.000 1.009 5 G CA -0.442 44.628 45.100 -0.051 0.000 0.703 5 G HN 0.136 8.390 8.290 -0.061 0.000 0.479 6 S N 3.952 119.622 115.700 -0.050 0.000 2.533 6 S HA -0.035 4.667 4.470 -0.043 -0.259 0.282 6 S C -0.085 174.476 174.600 -0.066 0.000 1.304 6 S CA 0.770 58.941 58.200 -0.049 0.000 1.063 6 S CB 0.825 64.002 63.200 -0.040 0.000 0.881 6 S HN -0.491 7.731 8.310 -0.046 0.061 0.493 7 K N 7.255 127.616 120.400 -0.064 0.000 2.172 7 K HA 0.525 4.941 4.320 -0.104 -0.158 0.276 7 K C -0.651 175.905 176.600 -0.073 0.000 1.013 7 K CA -0.680 55.560 56.287 -0.079 0.000 0.913 7 K CB 1.382 33.843 32.500 -0.066 0.000 1.055 7 K HN -0.353 8.022 8.250 -0.053 -0.157 0.461 8 V N -2.504 117.356 119.914 -0.091 0.000 3.040 8 V HA 0.931 5.139 4.120 -0.066 -0.127 0.312 8 V C -0.972 175.066 176.094 -0.092 0.000 1.115 8 V CA -3.604 58.646 62.300 -0.083 0.000 0.998 8 V CB 3.908 35.680 31.823 -0.085 0.000 1.042 8 V HN -0.234 7.886 8.190 -0.117 0.000 0.433 9 R N 0.145 120.590 120.500 -0.091 0.000 2.615 9 R HA 0.180 4.617 4.340 -0.098 -0.156 0.270 9 R C -0.686 175.512 176.300 -0.169 0.000 1.081 9 R CA -1.345 54.684 56.100 -0.118 0.000 1.154 9 R CB 1.494 31.724 30.300 -0.116 0.000 1.063 9 R HN 0.465 8.580 8.270 -0.080 0.106 0.519 10 I N 0.398 120.830 120.570 -0.230 0.000 2.315 10 I HA 0.075 4.088 4.170 -0.263 0.000 0.291 10 I C -0.835 175.000 176.117 -0.470 0.000 1.006 10 I CA -1.668 59.453 61.300 -0.299 0.000 1.265 10 I CB -0.411 37.423 38.000 -0.275 0.000 1.387 10 I HN -0.224 7.854 8.210 -0.219 0.000 0.475 11 L N 6.136 127.177 121.223 -0.304 0.000 3.034 11 L HA 0.140 4.060 4.340 -0.701 0.000 0.245 11 L C -1.205 175.641 176.870 -0.039 0.000 1.295 11 L CA -0.931 53.717 54.840 -0.321 0.000 1.068 11 L CB -0.899 41.092 42.059 -0.113 0.000 1.426 11 L HN -0.265 7.869 8.230 -0.160 0.000 0.531 12 R N 0.891 121.415 120.500 0.040 0.000 2.278 12 R HA 0.353 4.853 4.340 0.267 0.000 0.322 12 R C -1.308 175.287 176.300 0.492 0.000 1.058 12 R CA -3.272 53.002 56.100 0.289 0.000 0.991 12 R CB 0.419 30.932 30.300 0.355 0.000 1.140 12 R HN -0.375 7.747 8.270 -0.119 0.077 0.518 13 P HA -0.205 4.303 4.420 0.147 0.000 0.218 13 P C -0.279 177.114 177.300 0.154 0.000 1.146 13 P CA 1.946 65.208 63.100 0.270 0.000 0.813 13 P CB 0.287 32.042 31.700 0.092 0.000 0.778 14 E N -4.862 115.446 120.200 0.179 0.000 2.216 14 E HA -0.099 4.300 4.350 0.082 0.000 0.192 14 E C -0.117 176.565 176.600 0.137 0.000 0.988 14 E CA 0.373 56.849 56.400 0.126 0.000 0.834 14 E CB -0.037 29.741 29.700 0.130 0.000 0.772 14 E HN -0.045 8.405 8.360 0.217 0.040 0.479 15 S N -0.851 114.980 115.700 0.218 0.000 2.505 15 S HA -0.063 4.513 4.470 0.177 0.000 0.276 15 S C 0.403 175.028 174.600 0.042 0.000 1.274 15 S CA -0.566 57.765 58.200 0.218 0.000 1.053 15 S CB 0.782 64.266 63.200 0.475 0.000 0.919 15 S HN -0.331 7.993 8.310 0.284 0.157 0.490 16 Y N 8.189 128.266 120.300 -0.371 0.000 2.384 16 Y HA -0.176 4.184 4.550 -0.317 0.000 0.289 16 Y C -0.264 175.297 175.900 -0.566 0.000 1.152 16 Y CA 2.198 59.955 58.100 -0.572 0.000 1.258 16 Y CB 0.291 38.150 38.460 -1.001 0.000 0.979 16 Y HN 0.598 8.739 8.280 -0.231 0.000 0.549 17 W N -2.209 119.022 121.300 -0.115 0.000 3.121 17 W HA 0.042 4.545 4.660 -0.262 0.000 0.441 17 W C -0.674 175.685 176.519 -0.266 0.000 0.878 17 W CA -0.496 56.618 57.345 -0.384 0.000 2.101 17 W CB -1.279 27.444 29.460 -1.228 0.000 1.067 17 W HN -0.842 7.163 8.180 -0.218 0.045 0.834 18 F N 0.090 119.967 119.950 -0.120 0.000 2.545 18 F HA -0.399 4.105 4.527 -0.038 0.000 0.348 18 F C 0.620 176.380 175.800 -0.068 0.000 1.163 18 F CA 2.200 60.154 58.000 -0.077 0.000 1.331 18 F CB 0.606 39.548 39.000 -0.096 0.000 1.138 18 F HN -0.798 7.447 8.300 0.071 0.097 0.602 19 Q N 0.963 120.568 119.800 -0.325 0.000 2.453 19 Q HA -0.374 3.857 4.340 -0.181 0.000 0.294 19 Q C -2.096 173.884 176.000 -0.033 0.000 1.295 19 Q CA 1.518 57.276 55.803 -0.075 0.000 0.853 19 Q CB -1.309 27.561 28.738 0.220 0.000 1.193 19 Q HN 0.280 7.869 8.270 -1.136 0.000 0.461 20 D N -3.856 116.502 120.400 -0.071 0.000 2.756 20 D HA 0.236 4.879 4.640 0.005 0.000 0.226 20 D C -1.849 174.450 176.300 -0.002 0.000 1.186 20 D CA -0.587 53.408 54.000 -0.008 0.000 0.845 20 D CB 4.091 44.907 40.800 0.027 0.000 1.610 20 D HN -0.589 7.687 8.370 -0.148 0.006 0.465 21 V N 1.492 121.414 119.914 0.012 0.000 2.406 21 V HA 0.137 4.435 4.120 -0.028 -0.194 0.272 21 V C 0.100 176.206 176.094 0.020 0.000 1.043 21 V CA -0.411 61.886 62.300 -0.004 0.000 0.915 21 V CB 0.743 32.553 31.823 -0.021 0.000 0.988 21 V HN 0.406 8.605 8.190 0.015 0.000 0.466 22 G N 7.362 116.148 108.800 -0.022 0.000 2.887 22 G HA2 0.681 4.576 3.960 -0.109 0.000 0.277 22 G HA3 0.681 4.481 3.960 -0.407 -0.085 0.277 22 G C -2.660 172.102 174.900 -0.229 0.000 1.346 22 G CA -1.399 43.593 45.100 -0.179 0.000 1.058 22 G HN 0.287 8.549 8.290 -0.047 0.000 0.535 23 T N 0.846 115.214 114.554 -0.309 0.000 2.863 23 T HA 0.240 4.492 4.350 -0.163 0.000 0.285 23 T C -0.414 174.147 174.700 -0.232 0.000 1.009 23 T CA -0.577 61.394 62.100 -0.215 0.000 0.989 23 T CB 3.036 71.800 68.868 -0.173 0.000 1.004 23 T HN -0.337 7.640 8.240 -0.439 0.000 0.455 24 V N 6.442 126.261 119.914 -0.158 0.000 2.439 24 V HA -0.051 4.211 4.120 -0.144 -0.228 0.271 24 V C -0.164 175.867 176.094 -0.105 0.000 1.040 24 V CA 0.369 62.594 62.300 -0.125 0.000 1.002 24 V CB -0.052 31.722 31.823 -0.081 0.000 1.000 24 V HN -0.125 7.988 8.190 -0.128 0.000 0.477 25 A N 8.825 131.581 122.820 -0.106 0.000 1.887 25 A HA -0.024 4.246 4.320 -0.083 0.000 0.212 25 A C -0.936 176.618 177.584 -0.050 0.000 1.198 25 A CA 1.670 53.658 52.037 -0.082 0.000 0.628 25 A CB 0.933 19.879 19.000 -0.090 0.000 0.847 25 A HN 0.075 8.154 8.150 -0.118 0.000 0.449 26 S N -6.713 108.965 115.700 -0.037 0.000 2.587 26 S HA 0.164 4.621 4.470 -0.020 0.000 0.269 26 S C -2.414 172.183 174.600 -0.004 0.000 1.154 26 S CA -0.751 57.437 58.200 -0.019 0.000 0.824 26 S CB 2.092 65.283 63.200 -0.015 0.000 1.118 26 S HN -0.632 7.654 8.310 -0.040 0.000 0.462 27 V N 2.257 122.172 119.914 0.002 0.000 2.444 27 V HA 0.335 4.582 4.120 0.024 -0.112 0.294 27 V C -1.343 174.761 176.094 0.016 0.000 1.022 27 V CA -1.549 60.760 62.300 0.015 0.000 0.850 27 V CB 1.194 33.023 31.823 0.011 0.000 0.992 27 V HN 0.171 8.360 8.190 -0.002 0.000 0.426 28 D N 7.105 127.519 120.400 0.025 0.000 2.232 28 D HA 0.159 4.807 4.640 0.014 0.000 0.242 28 D C -1.280 175.032 176.300 0.020 0.000 1.093 28 D CA -0.314 53.698 54.000 0.020 0.000 0.845 28 D CB 2.593 43.407 40.800 0.024 0.000 1.124 28 D HN 0.146 8.537 8.370 0.035 0.000 0.467 29 Q N 4.700 124.508 119.800 0.014 0.000 2.644 29 Q HA 0.182 4.531 4.340 0.015 0.000 0.245 29 Q C -0.885 175.119 176.000 0.008 0.000 1.064 29 Q CA -0.178 55.633 55.803 0.012 0.000 0.860 29 Q CB 0.190 28.934 28.738 0.010 0.000 1.145 29 Q HN 0.544 8.820 8.270 0.011 0.000 0.515 30 S N 2.499 118.203 115.700 0.006 0.000 3.330 30 S HA 0.158 4.629 4.470 0.002 0.000 0.259 30 S C -0.751 173.847 174.600 -0.002 0.000 1.095 30 S CA 0.213 58.414 58.200 0.002 0.000 0.841 30 S CB 1.488 64.689 63.200 0.002 0.000 0.890 30 S HN 0.507 8.822 8.310 0.008 0.000 0.446 31 G N 2.473 111.270 108.800 -0.004 0.000 2.496 31 G HA2 -0.098 3.854 3.960 -0.014 0.000 0.220 31 G HA3 -0.098 3.854 3.960 -0.014 0.000 0.220 31 G C -1.874 173.012 174.900 -0.024 0.000 3.253 31 G CA 0.455 45.547 45.100 -0.014 0.000 0.843 31 G HN -0.206 8.084 8.290 -0.000 0.000 0.512 32 I N -2.359 118.193 120.570 -0.030 0.000 3.074 32 I HA 0.493 4.628 4.170 -0.057 0.000 0.310 32 I C -0.869 175.174 176.117 -0.123 0.000 1.153 32 I CA -2.341 58.927 61.300 -0.054 0.000 0.993 32 I CB 3.523 41.514 38.000 -0.015 0.000 1.237 32 I HN -0.615 7.582 8.210 -0.022 0.000 0.443 33 K N -1.021 119.242 120.400 -0.229 0.000 2.211 33 K HA -0.270 3.806 4.320 -0.407 0.000 0.204 33 K C -1.050 175.082 176.600 -0.780 0.000 1.047 33 K CA 1.294 57.261 56.287 -0.535 0.000 0.935 33 K CB 0.077 32.176 32.500 -0.669 0.000 0.728 33 K HN 0.279 8.423 8.250 -0.178 0.000 0.452 34 Y N -1.923 118.370 120.300 -0.012 0.000 2.445 34 Y HA 0.220 4.784 4.550 0.023 0.000 0.332 34 Y C -2.269 173.642 175.900 0.019 0.000 1.037 34 Y CA -3.068 55.034 58.100 0.003 0.000 1.296 34 Y CB 0.062 38.495 38.460 -0.044 0.000 1.099 34 Y HN -0.685 7.501 8.280 -0.103 0.032 0.496 35 P HA -0.184 4.276 4.420 0.066 0.000 0.216 35 P C -1.126 176.236 177.300 0.103 0.000 1.153 35 P CA 0.939 64.097 63.100 0.095 0.000 0.858 35 P CB 0.832 32.576 31.700 0.074 0.000 0.789 36 V N -3.729 116.266 119.914 0.135 0.000 2.481 36 V HA 0.040 4.200 4.120 0.067 0.000 0.286 36 V C -0.892 175.275 176.094 0.122 0.000 1.042 36 V CA -1.278 61.084 62.300 0.102 0.000 0.928 36 V CB 0.775 32.657 31.823 0.097 0.000 0.986 36 V HN -0.755 7.531 8.190 0.173 0.008 0.462 37 I N 6.230 126.840 120.570 0.067 0.000 2.392 37 I HA 0.103 4.339 4.170 0.110 0.000 0.295 37 I C -1.286 174.822 176.117 -0.014 0.000 0.985 37 I CA -0.237 61.096 61.300 0.056 0.000 1.221 37 I CB 1.352 39.359 38.000 0.013 0.000 1.366 37 I HN 0.053 8.285 8.210 0.037 0.000 0.467 38 V N 4.726 124.626 119.914 -0.024 0.000 2.815 38 V HA 0.505 4.569 4.120 -0.332 -0.143 0.314 38 V C -1.587 174.107 176.094 -0.666 0.000 1.064 38 V CA -2.194 59.886 62.300 -0.366 0.000 0.952 38 V CB 3.481 34.995 31.823 -0.516 0.000 1.020 38 V HN -0.008 8.269 8.190 0.145 0.000 0.439 39 R N 1.351 121.340 120.500 -0.852 0.000 2.778 39 R HA 0.318 4.219 4.340 -0.731 0.000 0.277 39 R C -1.460 174.121 176.300 -1.199 0.000 0.977 39 R CA -1.386 54.212 56.100 -0.836 0.000 0.950 39 R CB 3.816 33.865 30.300 -0.417 0.000 1.165 39 R HN 0.351 8.162 8.270 -0.726 0.024 0.474 40 F N 1.836 121.499 119.950 -0.480 0.000 2.664 40 F HA 0.373 4.634 4.527 -0.444 0.000 0.329 40 F C 0.132 175.735 175.800 -0.329 0.000 1.090 40 F CA -1.671 55.990 58.000 -0.564 0.000 0.978 40 F CB 2.594 40.815 39.000 -1.298 0.000 1.378 40 F HN -0.165 7.799 8.300 -0.559 0.000 0.495 41 E N -0.534 119.673 120.200 0.012 0.000 2.399 41 E HA 0.044 4.394 4.350 -0.001 0.000 0.205 41 E C -0.306 176.347 176.600 0.089 0.000 0.906 41 E CA 0.685 57.101 56.400 0.027 0.000 0.998 41 E CB 0.874 30.591 29.700 0.030 0.000 1.002 41 E HN 0.195 8.588 8.360 0.054 0.000 0.501 42 K N -0.291 120.211 120.400 0.170 0.000 2.127 42 K HA 0.110 4.532 4.320 0.170 0.000 0.240 42 K C -1.859 174.999 176.600 0.429 0.000 1.024 42 K CA -0.795 55.654 56.287 0.270 0.000 0.918 42 K CB 1.022 33.730 32.500 0.345 0.000 1.108 42 K HN -0.491 7.851 8.250 0.153 0.000 0.485 43 V N -4.264 115.794 119.914 0.240 0.000 3.302 43 V HA 0.551 5.137 4.120 0.450 -0.196 0.304 43 V C -0.656 175.134 176.094 -0.507 0.000 1.209 43 V CA -3.212 59.164 62.300 0.127 0.000 1.032 43 V CB 2.909 34.731 31.823 -0.000 0.000 1.219 43 V HN 0.118 8.379 8.190 0.119 0.000 0.469 44 N N -3.760 114.475 118.700 -0.775 0.000 3.283 44 N HA 0.050 2.828 4.740 -3.270 0.000 0.338 44 N C 0.064 175.019 175.510 -0.925 0.000 1.517 44 N CA -1.395 50.635 53.050 -1.700 0.000 0.733 44 N CB 0.095 37.730 38.487 -1.421 0.000 1.797 44 N HN -0.310 7.846 8.380 -0.373 0.000 0.637 45 Y N -1.886 118.120 120.300 -0.490 0.000 2.333 45 Y HA -0.042 4.409 4.550 -0.164 0.000 0.290 45 Y C 1.179 176.994 175.900 -0.142 0.000 1.144 45 Y CA 2.537 60.519 58.100 -0.197 0.000 1.228 45 Y CB -0.550 37.858 38.460 -0.086 0.000 0.985 45 Y HN 0.170 7.884 8.280 -0.943 0.000 0.542 46 S N -2.677 113.009 115.700 -0.024 0.000 2.446 46 S HA -0.040 4.447 4.470 0.029 0.000 0.225 46 S C 0.281 174.873 174.600 -0.014 0.000 1.016 46 S CA 1.058 59.258 58.200 -0.000 0.000 0.943 46 S CB 0.762 63.965 63.200 0.005 0.000 0.786 46 S HN -0.220 8.077 8.310 -0.111 -0.053 0.508 56 N N -0.994 117.854 118.700 0.247 0.000 2.474 56 N HA 0.201 5.036 4.740 0.157 0.000 0.224 56 N C -1.079 174.400 175.510 -0.050 0.000 1.092 56 N CA 0.385 53.502 53.050 0.112 0.000 0.844 56 N CB 2.015 40.535 38.487 0.055 0.000 1.381 56 N HN 0.074 8.573 8.380 0.198 0.000 0.458 57 T N -3.466 111.093 114.554 0.007 0.000 2.908 57 T HA 0.424 4.627 4.350 -0.245 0.000 0.290 57 T C -0.990 173.763 174.700 0.089 0.000 1.034 57 T CA -1.869 60.188 62.100 -0.071 0.000 1.010 57 T CB 2.468 71.298 68.868 -0.063 0.000 1.068 57 T HN -0.564 7.724 8.240 0.080 0.000 0.481 58 N N 0.490 119.260 118.700 0.117 0.000 3.344 58 N HA 0.291 5.123 4.740 0.154 0.000 0.296 58 N C -2.519 173.066 175.510 0.125 0.000 1.571 58 N CA -0.292 52.888 53.050 0.216 0.000 0.844 58 N CB 4.291 43.093 38.487 0.525 0.000 1.718 58 N HN -0.065 8.302 8.380 -0.021 0.000 0.589 59 N N -1.974 116.647 118.700 -0.131 0.000 2.296 59 N HA 0.320 5.212 4.740 0.127 -0.076 0.294 59 N C -1.970 173.146 175.510 -0.656 0.000 1.033 59 N CA -0.008 52.998 53.050 -0.074 0.000 0.839 59 N CB 2.237 40.782 38.487 0.096 0.000 1.395 59 N HN 0.079 8.273 8.380 -0.312 0.000 0.479 60 F N -0.406 119.446 119.950 -0.164 0.000 2.593 60 F HA 0.258 4.129 4.527 -1.093 0.000 0.320 60 F C -1.666 174.185 175.800 0.086 0.000 1.060 60 F CA -1.484 56.316 58.000 -0.333 0.000 0.940 60 F CB 4.730 43.630 39.000 -0.167 0.000 1.268 60 F HN 0.633 9.129 8.300 0.327 0.000 0.475 61 A N -0.128 122.943 122.820 0.417 0.000 2.316 61 A HA 0.307 4.805 4.320 0.298 0.000 0.284 61 A C 0.821 178.527 177.584 0.203 0.000 1.115 61 A CA -1.435 50.803 52.037 0.335 0.000 0.812 61 A CB 0.948 20.161 19.000 0.355 0.000 1.064 61 A HN -0.180 8.378 8.150 0.376 -0.183 0.489 62 E N 2.132 122.415 120.200 0.139 0.000 2.118 62 E HA -0.405 3.990 4.350 0.074 0.000 0.195 62 E C 0.663 177.308 176.600 0.076 0.000 0.992 62 E CA 2.981 59.433 56.400 0.086 0.000 0.804 62 E CB -0.767 28.970 29.700 0.062 0.000 0.741 62 E HN 0.643 9.083 8.360 0.134 0.000 0.458 63 D N -2.616 117.837 120.400 0.087 0.000 2.218 63 D HA -0.227 4.445 4.640 0.054 0.000 0.204 63 D C 0.728 177.075 176.300 0.078 0.000 0.976 63 D CA 1.823 55.866 54.000 0.073 0.000 0.853 63 D CB -0.893 39.954 40.800 0.078 0.000 0.939 63 D HN 0.503 8.921 8.370 0.100 0.012 0.481 64 E N -1.148 119.118 120.200 0.109 0.000 2.370 64 E HA 0.132 4.531 4.350 0.082 0.000 0.194 64 E C -2.073 174.558 176.600 0.051 0.000 1.057 64 E CA -0.400 56.063 56.400 0.104 0.000 1.011 64 E CB -0.161 29.648 29.700 0.182 0.000 1.132 64 E HN -0.507 7.788 8.360 0.139 0.149 0.450 65 L N -2.389 118.849 121.223 0.025 0.000 2.422 65 L HA 0.670 5.166 4.340 -0.065 -0.194 0.264 65 L C -0.988 175.865 176.870 -0.029 0.000 0.984 65 L CA -1.436 53.388 54.840 -0.026 0.000 0.819 65 L CB 4.194 46.242 42.059 -0.018 0.000 1.330 65 L HN -0.538 7.618 8.230 0.038 0.098 0.410 66 V N 1.576 121.459 119.914 -0.051 0.000 2.581 66 V HA 0.238 4.344 4.120 -0.025 0.000 0.303 66 V C -1.031 175.038 176.094 -0.042 0.000 1.041 66 V CA -1.780 60.497 62.300 -0.039 0.000 0.907 66 V CB 3.202 34.998 31.823 -0.046 0.000 0.994 66 V HN -0.165 7.980 8.190 -0.075 0.000 0.442 67 E N 7.179 127.361 120.200 -0.030 0.000 2.217 67 E HA -0.066 4.261 4.350 -0.037 0.000 0.279 67 E C -0.468 176.114 176.600 -0.030 0.000 1.068 67 E CA 0.583 56.965 56.400 -0.031 0.000 0.882 67 E CB 0.078 29.765 29.700 -0.022 0.000 1.039 67 E HN 0.382 8.728 8.360 -0.023 0.000 0.418 68 V N 0.776 120.669 119.914 -0.035 0.000 2.502 68 V HA 0.263 4.368 4.120 -0.025 0.000 0.261 68 V C -1.585 174.492 176.094 -0.029 0.000 0.996 68 V CA -1.391 60.891 62.300 -0.030 0.000 1.095 68 V CB 0.362 32.164 31.823 -0.035 0.000 1.325 68 V HN -0.269 7.896 8.190 -0.041 0.000 0.574 69 E N 2.770 122.954 120.200 -0.027 0.000 2.345 69 E HA 0.014 4.347 4.350 -0.029 0.000 0.259 69 E C -0.422 176.166 176.600 -0.020 0.000 1.117 69 E CA -0.600 55.785 56.400 -0.025 0.000 0.913 69 E CB 1.342 31.027 29.700 -0.025 0.000 1.057 69 E HN -0.485 7.860 8.360 -0.025 0.000 0.432 70 A N 3.567 126.375 122.820 -0.019 0.000 2.505 70 A HA 0.135 4.447 4.320 -0.013 0.000 0.271 70 A C -1.424 176.152 177.584 -0.013 0.000 1.112 70 A CA -1.057 50.971 52.037 -0.015 0.000 0.781 70 A CB -0.761 18.230 19.000 -0.014 0.000 1.059 70 A HN 0.181 8.318 8.150 -0.021 0.000 0.508 71 P HA -0.115 4.299 4.420 -0.010 0.000 0.270 71 P C -0.891 176.404 177.300 -0.009 0.000 1.221 71 P CA -0.393 62.701 63.100 -0.010 0.000 0.788 71 P CB 0.715 32.410 31.700 -0.008 0.000 0.904 72 K N -0.074 120.321 120.400 -0.008 0.000 2.218 72 K HA 0.000 4.315 4.320 -0.008 0.000 0.276 72 K C 1.230 177.826 176.600 -0.006 0.000 1.022 72 K CA -0.092 56.191 56.287 -0.007 0.000 0.946 72 K CB 0.574 33.070 32.500 -0.007 0.000 1.000 72 K HN 0.129 8.374 8.250 -0.008 0.000 0.468 73 A N 6.436 129.253 122.820 -0.006 0.000 3.197 73 A HA 0.151 4.469 4.320 -0.004 0.000 0.263 73 A C -0.674 176.907 177.584 -0.004 0.000 1.524 73 A CA 0.245 52.279 52.037 -0.005 0.000 1.176 73 A CB -1.010 17.988 19.000 -0.005 0.000 1.096 73 A HN 0.450 8.596 8.150 -0.006 0.000 0.655 74 K N -0.102 120.296 120.400 -0.004 0.000 2.800 74 K HA 0.182 4.500 4.320 -0.003 0.000 0.275 74 K C -2.205 174.392 176.600 -0.004 0.000 1.294 74 K CA -0.813 55.471 56.287 -0.004 0.000 1.014 74 K CB 0.287 32.785 32.500 -0.004 0.000 1.380 74 K HN -0.688 7.472 8.250 -0.005 0.088 0.543 75 P HA -0.114 4.304 4.420 -0.003 0.000 0.212 75 P C -0.316 176.982 177.300 -0.003 0.000 1.178 75 P CA 0.810 63.909 63.100 -0.003 0.000 0.915 75 P CB 0.445 32.144 31.700 -0.003 0.000 0.788 76 K N -2.669 117.730 120.400 -0.003 0.000 2.582 76 K HA 0.052 4.371 4.320 -0.003 0.000 0.259 76 K C -1.409 175.190 176.600 -0.002 0.000 0.973 76 K CA 0.095 56.380 56.287 -0.002 0.000 0.880 76 K CB 0.523 33.022 32.500 -0.002 0.000 1.310 76 K HN -0.203 8.046 8.250 -0.002 0.000 0.443 77 K N 0.000 120.399 120.400 -0.002 0.000 0.000 77 K HA 0.000 4.319 4.320 -0.002 0.000 0.000 77 K CA 0.000 56.286 56.287 -0.002 0.000 0.000 77 K CB 0.000 32.499 32.500 -0.002 0.000 0.000 77 K HN 0.000 8.249 8.250 -0.002 0.000 0.000