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 1qnk_1_A DATA FIRST_RESID 5 DATA SEQUENCE TELRcQcLQT LQGIHLKNIQ SVKVKSPGPH cAQTEVIATL KNGQKAcLNP DATA SEQUENCE ASPMVKKIIE KMLKNGKSN 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 5 T HA 0.000 4.341 4.350 -0.016 0.000 0.000 5 T C 0.000 174.693 174.700 -0.012 0.000 0.000 5 T CA 0.000 62.087 62.100 -0.021 0.000 0.000 5 T CB 0.000 68.861 68.868 -0.012 0.000 0.000 6 E N 4.723 124.914 120.200 -0.015 0.000 2.376 6 E HA 0.181 4.542 4.350 0.019 0.000 0.236 6 E C -1.250 175.346 176.600 -0.007 0.000 0.962 6 E CA -0.617 55.784 56.400 0.002 0.000 0.768 6 E CB -0.136 29.567 29.700 0.005 0.000 1.236 6 E HN 0.059 8.406 8.360 -0.023 0.000 0.431 7 L N 3.055 124.275 121.223 -0.005 0.000 2.365 7 L HA 0.290 4.610 4.340 -0.032 0.000 0.267 7 L C -0.831 176.106 176.870 0.112 0.000 1.033 7 L CA -0.497 54.329 54.840 -0.023 0.000 0.802 7 L CB 1.620 43.501 42.059 -0.297 0.000 1.267 7 L HN 0.070 8.313 8.230 0.022 0.000 0.457 8 R N -2.141 118.433 120.500 0.122 0.000 3.405 8 R HA 0.262 4.682 4.340 0.133 0.000 0.194 8 R C -1.479 174.913 176.300 0.154 0.000 1.259 8 R CA -1.736 54.439 56.100 0.126 0.000 0.805 8 R CB 1.400 31.738 30.300 0.062 0.000 1.390 8 R HN -0.063 8.255 8.270 0.080 0.000 0.447 9 c N -1.468 117.180 118.600 0.080 0.000 2.398 9 c HA 0.167 4.882 4.570 0.076 -0.099 0.364 9 c C 0.859 174.981 174.090 0.054 0.000 1.219 9 c CA -0.613 55.753 56.329 0.061 0.000 2.312 9 c CB 0.702 43.229 42.510 0.029 0.000 2.428 9 c HN 0.209 8.473 8.230 0.055 0.000 0.564 10 Q N 1.053 120.883 119.800 0.050 0.000 2.320 10 Q HA -0.020 4.341 4.340 0.035 0.000 0.201 10 Q C -1.205 174.809 176.000 0.024 0.000 0.910 10 Q CA 0.524 56.350 55.803 0.037 0.000 0.946 10 Q CB 0.386 29.148 28.738 0.039 0.000 1.062 10 Q HN 0.517 8.948 8.270 0.050 -0.131 0.503 11 c N -1.132 117.481 118.600 0.022 0.000 2.346 11 c HA 0.220 4.798 4.570 0.014 0.000 0.326 11 c C 0.001 174.099 174.090 0.013 0.000 1.224 11 c CA -0.324 56.014 56.329 0.015 0.000 1.408 11 c CB -0.853 41.664 42.510 0.012 0.000 2.089 11 c HN 0.102 8.269 8.230 0.024 0.078 0.456 12 L N 4.620 125.850 121.223 0.012 0.000 2.307 12 L HA 0.086 4.433 4.340 0.011 0.000 0.211 12 L C 0.191 177.065 176.870 0.008 0.000 1.099 12 L CA 0.712 55.559 54.840 0.010 0.000 0.816 12 L CB 0.163 42.228 42.059 0.009 0.000 0.952 12 L HN 0.368 8.605 8.230 0.011 0.000 0.455 13 Q N -3.114 116.690 119.800 0.008 0.000 2.668 13 Q HA 0.305 4.648 4.340 0.006 0.000 0.298 13 Q C -1.877 174.127 176.000 0.006 0.000 1.071 13 Q CA -1.054 54.753 55.803 0.006 0.000 0.789 13 Q CB 3.219 31.960 28.738 0.006 0.000 1.497 13 Q HN -0.392 7.883 8.270 0.008 0.000 0.460 14 T N -3.903 110.654 114.554 0.005 0.000 2.840 14 T HA 0.363 4.786 4.350 0.006 -0.069 0.317 14 T C -1.742 172.960 174.700 0.005 0.000 1.401 14 T CA -1.509 60.594 62.100 0.005 0.000 1.028 14 T CB 2.666 71.536 68.868 0.004 0.000 1.317 14 T HN 0.002 8.245 8.240 0.005 0.000 0.495 15 L N 0.322 121.548 121.223 0.005 0.000 2.362 15 L HA 0.292 4.634 4.340 0.003 0.000 0.275 15 L C -1.311 175.560 176.870 0.002 0.000 0.998 15 L CA -0.552 54.290 54.840 0.004 0.000 0.820 15 L CB 2.625 44.689 42.059 0.008 0.000 1.270 15 L HN 0.485 8.632 8.230 0.006 0.087 0.415 16 Q N 4.380 124.180 119.800 -0.001 0.000 3.008 16 Q HA 0.049 4.388 4.340 -0.002 0.000 0.307 16 Q C -0.504 175.492 176.000 -0.007 0.000 1.273 16 Q CA -0.407 55.395 55.803 -0.003 0.000 1.091 16 Q CB -0.754 27.981 28.738 -0.004 0.000 1.393 16 Q HN 0.458 8.727 8.270 -0.001 0.000 0.521 17 G N 2.694 111.491 108.800 -0.004 0.000 3.224 17 G HA2 -0.296 3.653 3.960 -0.018 0.000 0.684 17 G HA3 -0.296 3.660 3.960 -0.007 0.000 0.684 17 G C -1.816 173.078 174.900 -0.009 0.000 1.180 17 G CA -0.368 44.726 45.100 -0.010 0.000 1.099 17 G HN -0.316 7.933 8.290 0.000 0.040 0.476 18 I N 3.456 124.029 120.570 0.005 0.000 2.934 18 I HA 0.171 4.349 4.170 0.012 0.000 0.306 18 I C -0.469 175.688 176.117 0.067 0.000 1.110 18 I CA -2.070 59.246 61.300 0.027 0.000 1.019 18 I CB 3.739 41.760 38.000 0.036 0.000 1.227 18 I HN -0.163 8.054 8.210 0.011 0.000 0.434 19 H N 3.100 122.171 119.070 0.001 0.000 2.848 19 H HA 0.036 4.593 4.556 0.000 0.000 0.341 19 H C 0.701 176.030 175.328 0.001 0.000 1.060 19 H CA -0.306 55.742 56.048 0.001 0.000 1.444 19 H CB 1.284 31.046 29.762 0.001 0.000 1.446 19 H HN -0.021 8.356 8.280 0.161 0.000 0.583 20 L N 5.483 126.832 121.223 0.210 0.000 2.612 20 L HA 0.096 4.471 4.340 0.060 0.000 0.230 20 L C -0.789 176.076 176.870 -0.008 0.000 1.140 20 L CA 0.004 54.889 54.840 0.076 0.000 0.896 20 L CB -0.366 41.735 42.059 0.070 0.000 1.065 20 L HN 0.318 8.756 8.230 0.346 0.000 0.447 21 K N -2.135 118.200 120.400 -0.109 0.000 2.323 21 K HA -0.086 4.154 4.320 -0.132 0.000 0.197 21 K C 0.568 177.103 176.600 -0.109 0.000 1.043 21 K CA 0.969 57.139 56.287 -0.195 0.000 0.997 21 K CB -0.009 32.216 32.500 -0.459 0.000 0.807 21 K HN -0.109 7.974 8.250 -0.122 0.094 0.497 22 N N -1.243 117.423 118.700 -0.057 0.000 2.368 22 N HA -0.017 4.702 4.740 -0.035 0.000 0.178 22 N C -0.580 174.926 175.510 -0.007 0.000 1.021 22 N CA 0.949 53.987 53.050 -0.021 0.000 0.875 22 N CB 1.365 39.858 38.487 0.011 0.000 1.020 22 N HN -0.792 7.573 8.380 -0.025 0.000 0.433 23 I N 0.702 121.276 120.570 0.006 0.000 2.668 23 I HA -0.314 4.012 4.170 0.009 -0.151 0.285 23 I C -0.610 175.506 176.117 -0.001 0.000 1.168 23 I CA 2.681 63.986 61.300 0.008 0.000 1.424 23 I CB -0.259 37.751 38.000 0.018 0.000 1.377 23 I HN -0.885 7.335 8.210 0.016 0.000 0.560 24 Q N 7.513 127.312 119.800 -0.000 0.000 2.316 24 Q HA 0.077 4.414 4.340 -0.006 0.000 0.235 24 Q C -0.657 175.343 176.000 0.000 0.000 0.863 24 Q CA 0.130 55.931 55.803 -0.003 0.000 0.939 24 Q CB 3.114 31.850 28.738 -0.004 0.000 1.108 24 Q HN 1.037 9.185 8.270 0.002 0.123 0.522 25 S N -2.477 113.224 115.700 0.003 0.000 2.570 25 S HA 0.263 4.735 4.470 0.003 0.000 0.270 25 S C -2.357 172.246 174.600 0.006 0.000 1.149 25 S CA -0.939 57.263 58.200 0.004 0.000 0.837 25 S CB 3.161 66.363 63.200 0.003 0.000 1.124 25 S HN -0.325 7.988 8.310 0.004 0.000 0.465 26 V N 0.653 120.571 119.914 0.006 0.000 2.588 26 V HA 0.106 4.231 4.120 0.008 0.000 0.304 26 V C -1.502 174.596 176.094 0.007 0.000 1.042 26 V CA -0.932 61.372 62.300 0.007 0.000 0.877 26 V CB 2.830 34.657 31.823 0.007 0.000 0.996 26 V HN 0.240 8.434 8.190 0.005 0.000 0.425 27 K N 7.916 128.320 120.400 0.007 0.000 2.463 27 K HA 0.351 4.675 4.320 0.007 0.000 0.255 27 K C -2.355 174.249 176.600 0.008 0.000 0.942 27 K CA -2.244 54.047 56.287 0.008 0.000 0.814 27 K CB 2.432 34.937 32.500 0.009 0.000 1.122 27 K HN 0.835 8.972 8.250 0.008 0.117 0.425 28 V N 6.167 126.086 119.914 0.007 0.000 2.378 28 V HA 0.107 4.230 4.120 0.006 0.000 0.288 28 V C -1.419 174.679 176.094 0.007 0.000 1.016 28 V CA -1.482 60.822 62.300 0.006 0.000 0.840 28 V CB 1.028 32.853 31.823 0.004 0.000 0.994 28 V HN 0.327 8.521 8.190 0.007 0.000 0.431 29 K N 8.920 129.325 120.400 0.008 0.000 2.530 29 K HA 0.197 4.524 4.320 0.012 0.000 0.230 29 K C -0.742 175.860 176.600 0.002 0.000 1.002 29 K CA -2.010 54.284 56.287 0.012 0.000 1.014 29 K CB 0.477 32.990 32.500 0.023 0.000 1.286 29 K HN -0.092 8.163 8.250 0.008 0.000 0.480 30 S N 6.157 121.854 115.700 -0.005 0.000 2.586 30 S HA -0.112 4.347 4.470 -0.018 0.000 0.256 30 S C -1.233 173.342 174.600 -0.041 0.000 1.392 30 S CA -0.287 57.901 58.200 -0.019 0.000 0.983 30 S CB -0.481 62.708 63.200 -0.019 0.000 0.897 30 S HN 0.308 8.617 8.310 -0.001 0.000 0.566 31 P HA 0.073 4.572 4.420 -0.144 -0.165 0.277 31 P C -1.510 175.680 177.300 -0.184 0.000 1.271 31 P CA -0.402 62.622 63.100 -0.126 0.000 0.795 31 P CB 1.316 32.954 31.700 -0.102 0.000 1.101 32 G N -2.408 106.173 108.800 -0.364 0.000 3.021 32 G HA2 0.440 4.058 3.960 -0.570 0.000 0.290 32 G HA3 0.440 4.292 3.960 -0.179 0.000 0.290 32 G C -2.605 172.095 174.900 -0.333 0.000 1.291 32 G CA -0.253 44.612 45.100 -0.392 0.000 0.834 32 G HN 0.418 8.329 8.290 -0.447 0.111 0.564 33 P HA 0.098 4.504 4.420 -0.024 0.000 0.242 33 P C -0.782 176.558 177.300 0.067 0.000 1.197 33 P CA 1.128 64.234 63.100 0.011 0.000 0.765 33 P CB 0.179 31.937 31.700 0.097 0.000 0.936 34 H N -4.729 114.342 119.070 0.001 0.000 2.373 34 H HA 0.085 4.642 4.556 0.001 0.000 0.290 34 H C -1.165 174.163 175.328 0.001 0.000 0.989 34 H CA -0.626 55.422 56.048 0.001 0.000 1.250 34 H CB -0.291 29.471 29.762 0.001 0.000 1.477 34 H HN -0.230 7.478 8.280 -0.805 0.089 0.551 35 c N 2.092 120.541 118.600 -0.252 0.000 2.298 35 c HA 0.156 4.699 4.570 -0.044 0.000 0.323 35 c C -0.916 173.080 174.090 -0.157 0.000 1.284 35 c CA -0.882 55.369 56.329 -0.129 0.000 1.577 35 c CB 0.722 43.192 42.510 -0.066 0.000 2.249 35 c HN 0.112 7.871 8.230 -0.785 0.000 0.497 36 A N 6.594 129.364 122.820 -0.083 0.000 2.411 36 A HA 0.269 4.536 4.320 -0.089 0.000 0.251 36 A C -0.987 176.566 177.584 -0.051 0.000 1.317 36 A CA 0.222 52.218 52.037 -0.069 0.000 0.904 36 A CB 0.031 19.005 19.000 -0.043 0.000 0.993 36 A HN 0.705 8.823 8.150 -0.052 0.000 0.504 37 Q N -2.691 117.078 119.800 -0.053 0.000 2.451 37 Q HA 0.294 4.616 4.340 -0.030 0.000 0.281 37 Q C -1.493 174.486 176.000 -0.035 0.000 1.099 37 Q CA -1.924 53.859 55.803 -0.034 0.000 0.806 37 Q CB 3.829 32.554 28.738 -0.021 0.000 1.419 37 Q HN -0.453 7.674 8.270 -0.068 0.102 0.427 38 T N 1.832 116.372 114.554 -0.023 0.000 2.849 38 T HA -0.053 4.283 4.350 -0.022 0.000 0.284 38 T C 0.361 175.057 174.700 -0.008 0.000 1.004 38 T CA -0.240 61.850 62.100 -0.017 0.000 1.021 38 T CB 0.762 69.622 68.868 -0.012 0.000 1.013 38 T HN 0.182 8.411 8.240 -0.019 0.000 0.527 39 E N 1.171 121.370 120.200 -0.002 0.000 3.074 39 E HA 0.173 4.526 4.350 0.004 0.000 0.287 39 E C -1.644 174.960 176.600 0.007 0.000 1.194 39 E CA -1.662 54.741 56.400 0.005 0.000 0.836 39 E CB -0.136 29.572 29.700 0.012 0.000 1.468 39 E HN 0.037 8.396 8.360 -0.002 0.000 0.383 40 V N 4.207 124.124 119.914 0.005 0.000 2.479 40 V HA 0.033 4.304 4.120 0.007 -0.148 0.281 40 V C -0.967 175.132 176.094 0.008 0.000 1.031 40 V CA 0.393 62.697 62.300 0.006 0.000 1.038 40 V CB -0.552 31.274 31.823 0.005 0.000 0.981 40 V HN 0.472 8.664 8.190 0.004 0.000 0.478 41 I N 7.475 128.050 120.570 0.009 0.000 2.410 41 I HA 0.182 4.358 4.170 0.010 0.000 0.286 41 I C -2.081 174.042 176.117 0.009 0.000 1.009 41 I CA -1.189 60.117 61.300 0.010 0.000 1.111 41 I CB 1.184 39.191 38.000 0.011 0.000 1.262 41 I HN 1.283 9.380 8.210 0.009 0.119 0.443 42 A N 8.284 131.109 122.820 0.010 0.000 2.324 42 A HA 0.528 4.926 4.320 0.009 -0.073 0.330 42 A C -1.035 176.555 177.584 0.009 0.000 1.165 42 A CA -1.871 50.172 52.037 0.010 0.000 0.813 42 A CB 2.646 21.653 19.000 0.012 0.000 1.197 42 A HN 0.306 8.462 8.150 0.010 0.000 0.484 43 T N 4.836 119.394 114.554 0.007 0.000 2.889 43 T HA 0.252 4.711 4.350 0.006 -0.105 0.291 43 T C -0.580 174.123 174.700 0.005 0.000 0.995 43 T CA 0.408 62.512 62.100 0.006 0.000 1.092 43 T CB 1.039 69.910 68.868 0.004 0.000 0.954 43 T HN 0.481 8.589 8.240 0.007 0.136 0.506 44 L N 5.191 126.417 121.223 0.005 0.000 2.399 44 L HA 0.140 4.602 4.340 0.005 -0.119 0.266 44 L C 1.241 178.110 176.870 -0.000 0.000 1.114 44 L CA -0.615 54.227 54.840 0.004 0.000 0.804 44 L CB 1.893 43.955 42.059 0.006 0.000 1.146 44 L HN 1.340 9.444 8.230 0.005 0.129 0.451 45 K N 3.555 123.952 120.400 -0.004 0.000 2.525 45 K HA -0.165 4.152 4.320 -0.006 0.000 0.192 45 K C 0.171 176.768 176.600 -0.006 0.000 1.029 45 K CA 1.771 58.054 56.287 -0.008 0.000 1.029 45 K CB -0.200 32.292 32.500 -0.014 0.000 0.814 45 K HN 0.743 8.885 8.250 -0.005 0.105 0.503 46 N N -3.732 114.965 118.700 -0.004 0.000 2.254 46 N HA -0.029 4.709 4.740 -0.004 0.000 0.190 46 N C 0.013 175.523 175.510 -0.001 0.000 1.107 46 N CA -0.151 52.898 53.050 -0.003 0.000 0.869 46 N CB 0.527 39.014 38.487 -0.001 0.000 0.983 46 N HN -0.398 7.900 8.380 -0.002 0.082 0.487 47 G N -2.444 106.356 108.800 -0.000 0.000 2.184 47 G HA2 -0.342 3.618 3.960 0.001 0.000 0.206 47 G HA3 -0.342 3.618 3.960 0.001 0.000 0.206 47 G C -0.778 174.123 174.900 0.002 0.000 0.995 47 G CA -0.119 44.982 45.100 0.001 0.000 0.651 47 G HN -0.355 7.761 8.290 -0.000 0.174 0.511 48 Q N -0.361 119.441 119.800 0.003 0.000 2.177 48 Q HA 0.211 4.554 4.340 0.004 0.000 0.183 48 Q C -0.969 175.035 176.000 0.006 0.000 1.040 48 Q CA -0.098 55.708 55.803 0.005 0.000 1.089 48 Q CB 1.412 30.153 28.738 0.006 0.000 1.130 48 Q HN -0.166 8.051 8.270 0.003 0.055 0.575 49 K N -2.436 117.969 120.400 0.007 0.000 2.502 49 K HA 0.700 5.164 4.320 0.008 -0.140 0.257 49 K C -1.467 175.139 176.600 0.010 0.000 0.938 49 K CA -0.866 55.426 56.287 0.008 0.000 0.819 49 K CB 3.311 35.816 32.500 0.008 0.000 1.333 49 K HN 0.083 8.337 8.250 0.007 0.000 0.434 50 A N 3.444 126.271 122.820 0.011 0.000 2.375 50 A HA 0.415 4.742 4.320 0.011 0.000 0.291 50 A C -1.192 176.398 177.584 0.011 0.000 1.160 50 A CA -1.104 50.940 52.037 0.012 0.000 0.747 50 A CB 2.018 21.027 19.000 0.016 0.000 1.170 50 A HN 0.729 8.885 8.150 0.011 0.000 0.458 51 c N 4.740 123.346 118.600 0.010 0.000 2.637 51 c HA 0.200 4.923 4.570 0.009 -0.147 0.418 51 c C 0.128 174.224 174.090 0.008 0.000 1.319 51 c CA 0.947 57.281 56.329 0.009 0.000 1.949 51 c CB -1.296 41.219 42.510 0.009 0.000 2.639 51 c HN 0.671 8.907 8.230 0.010 0.000 0.594 52 L N 2.834 124.062 121.223 0.008 0.000 2.332 52 L HA 0.279 4.767 4.340 0.007 -0.143 0.269 52 L C -0.800 176.073 176.870 0.004 0.000 1.016 52 L CA -1.234 53.610 54.840 0.007 0.000 0.809 52 L CB 2.542 44.606 42.059 0.008 0.000 1.280 52 L HN 0.480 8.603 8.230 0.008 0.111 0.447 53 N N -0.443 118.259 118.700 0.003 0.000 2.439 53 N HA 0.272 5.013 4.740 0.001 0.000 0.249 53 N C -1.454 174.056 175.510 0.000 0.000 1.003 53 N CA -3.018 50.033 53.050 0.001 0.000 0.942 53 N CB 0.885 39.372 38.487 0.000 0.000 1.115 53 N HN -0.290 8.092 8.380 0.003 0.000 0.505 54 P HA 0.018 4.437 4.420 -0.001 0.000 0.249 54 P C -1.962 175.336 177.300 -0.003 0.000 1.686 54 P CA -0.323 62.776 63.100 -0.002 0.000 0.873 54 P CB -1.819 29.879 31.700 -0.003 0.000 1.828 55 A N -2.693 120.125 122.820 -0.003 0.000 2.536 55 A HA 0.187 4.505 4.320 -0.003 0.000 0.220 55 A C -1.001 176.582 177.584 -0.003 0.000 0.949 55 A CA 0.294 52.330 52.037 -0.003 0.000 1.224 55 A CB 0.737 19.734 19.000 -0.004 0.000 1.202 55 A HN 0.064 8.107 8.150 -0.002 0.105 0.448 56 S N -0.361 115.338 115.700 -0.002 0.000 2.542 56 S HA 0.566 5.034 4.470 -0.003 0.000 0.293 56 S C -1.683 172.916 174.600 -0.002 0.000 1.089 56 S CA -4.071 54.127 58.200 -0.002 0.000 0.961 56 S CB 1.207 64.406 63.200 -0.002 0.000 1.062 56 S HN -0.652 7.657 8.310 -0.002 0.000 0.483 57 P HA 0.088 4.507 4.420 -0.002 0.000 0.231 57 P C -0.800 176.499 177.300 -0.002 0.000 1.168 57 P CA 1.898 64.997 63.100 -0.002 0.000 0.779 57 P CB 0.428 32.126 31.700 -0.003 0.000 0.844 58 M N -2.711 116.888 119.600 -0.002 0.000 2.486 58 M HA 0.014 4.493 4.480 -0.001 0.000 0.264 58 M C 1.203 177.504 176.300 0.002 0.000 1.125 58 M CA 1.298 56.597 55.300 -0.002 0.000 1.144 58 M CB 0.337 32.934 32.600 -0.006 0.000 1.353 58 M HN -0.362 7.887 8.290 -0.003 0.039 0.466 59 V N 0.085 120.000 119.914 0.002 0.000 2.970 59 V HA -0.347 3.777 4.120 0.006 0.000 0.260 59 V C 0.590 176.686 176.094 0.004 0.000 1.100 59 V CA 2.945 65.247 62.300 0.004 0.000 1.122 59 V CB -0.375 31.450 31.823 0.002 0.000 0.721 59 V HN -0.598 7.484 8.190 0.000 0.108 0.483 60 K N -3.942 116.460 120.400 0.003 0.000 2.374 60 K HA 0.076 4.398 4.320 0.004 0.000 0.196 60 K C 0.358 176.960 176.600 0.004 0.000 1.023 60 K CA -0.009 56.280 56.287 0.003 0.000 1.103 60 K CB -0.815 31.686 32.500 0.001 0.000 0.848 60 K HN -0.370 7.837 8.250 0.002 0.044 0.528 61 K N -2.596 117.807 120.400 0.006 0.000 2.425 61 K HA 0.226 4.550 4.320 0.007 0.000 0.201 61 K C 0.772 177.379 176.600 0.012 0.000 1.128 61 K CA 0.664 56.956 56.287 0.008 0.000 1.000 61 K CB 1.838 34.342 32.500 0.006 0.000 0.961 61 K HN -0.269 7.781 8.250 0.006 0.203 0.555 62 I N -1.302 119.276 120.570 0.013 0.000 3.427 62 I HA -0.155 4.030 4.170 0.025 0.000 0.288 62 I C 0.966 177.093 176.117 0.017 0.000 1.249 62 I CA 2.462 63.774 61.300 0.020 0.000 1.421 62 I CB 0.502 38.515 38.000 0.022 0.000 1.086 62 I HN -0.452 7.765 8.210 0.010 0.000 0.448 63 I N -0.528 120.049 120.570 0.012 0.000 2.499 63 I HA -0.305 3.872 4.170 0.011 0.000 0.243 63 I C 1.215 177.337 176.117 0.008 0.000 1.085 63 I CA 3.532 64.838 61.300 0.010 0.000 1.422 63 I CB 0.311 38.316 38.000 0.007 0.000 1.165 63 I HN -0.585 7.600 8.210 0.010 0.031 0.440 64 E N -1.042 119.162 120.200 0.007 0.000 2.130 64 E HA -0.434 3.919 4.350 0.005 0.000 0.196 64 E C 2.199 178.803 176.600 0.007 0.000 0.998 64 E CA 3.341 59.745 56.400 0.006 0.000 0.806 64 E CB -0.595 29.108 29.700 0.005 0.000 0.738 64 E HN 0.165 8.529 8.360 0.007 0.000 0.459 65 K N -1.561 118.845 120.400 0.010 0.000 2.103 65 K HA -0.218 4.108 4.320 0.010 0.000 0.204 65 K C 2.293 178.899 176.600 0.010 0.000 1.052 65 K CA 3.079 59.373 56.287 0.011 0.000 0.945 65 K CB -0.145 32.364 32.500 0.016 0.000 0.722 65 K HN -0.758 7.490 8.250 0.011 0.009 0.443 66 M N -1.381 118.226 119.600 0.010 0.000 2.149 66 M HA -0.257 4.227 4.480 0.008 0.000 0.261 66 M C 1.721 178.024 176.300 0.005 0.000 1.064 66 M CA 2.455 57.760 55.300 0.008 0.000 1.102 66 M CB -1.276 31.329 32.600 0.009 0.000 1.369 66 M HN -0.783 7.412 8.290 0.012 0.101 0.408 67 L N -5.013 116.213 121.223 0.005 0.000 2.362 67 L HA -0.170 4.173 4.340 0.003 0.000 0.219 67 L C 1.386 178.258 176.870 0.003 0.000 1.134 67 L CA 1.722 56.565 54.840 0.004 0.000 0.807 67 L CB -0.493 41.568 42.059 0.004 0.000 0.927 67 L HN -0.442 7.695 8.230 0.006 0.097 0.447 68 K N -3.754 116.648 120.400 0.004 0.000 2.335 68 K HA 0.055 4.376 4.320 0.003 0.000 0.195 68 K C 0.223 176.824 176.600 0.003 0.000 1.058 68 K CA -0.051 56.238 56.287 0.004 0.000 0.988 68 K CB 1.462 33.965 32.500 0.005 0.000 0.880 68 K HN -0.017 8.027 8.250 0.005 0.209 0.513 69 N N -2.795 115.906 118.700 0.003 0.000 3.826 69 N HA -0.503 4.238 4.740 0.001 0.000 0.217 69 N C 0.790 176.300 175.510 0.000 0.000 0.197 69 N CA 2.769 55.819 53.050 0.001 0.000 2.951 69 N CB -0.681 37.805 38.487 -0.001 0.000 1.282 69 N HN 0.382 8.553 8.380 0.004 0.212 0.338 70 G N 2.009 110.809 108.800 -0.000 0.000 3.226 70 G HA2 -0.459 3.502 3.960 0.001 0.000 0.270 70 G HA3 -0.459 3.501 3.960 0.001 0.000 0.270 70 G C -0.275 174.623 174.900 -0.003 0.000 1.592 70 G CA -0.030 45.070 45.100 -0.000 0.000 1.055 70 G HN 0.226 8.498 8.290 -0.000 0.019 0.582 71 K N 1.972 122.369 120.400 -0.005 0.000 2.332 71 K HA 0.127 4.443 4.320 -0.007 0.000 0.246 71 K C -0.741 175.851 176.600 -0.012 0.000 1.066 71 K CA 0.188 56.470 56.287 -0.009 0.000 0.898 71 K CB 0.784 33.277 32.500 -0.012 0.000 1.192 71 K HN 0.252 8.499 8.250 -0.005 0.000 0.509 72 S N -1.891 113.800 115.700 -0.015 0.000 2.486 72 S HA -0.037 4.421 4.470 -0.019 0.000 0.184 72 S C -1.685 172.905 174.600 -0.017 0.000 0.774 72 S CA 0.023 58.214 58.200 -0.016 0.000 0.995 72 S CB -0.367 62.827 63.200 -0.011 0.000 1.427 72 S HN 0.036 8.337 8.310 -0.015 0.000 0.398 73 N N 0.000 118.686 118.700 -0.023 0.000 1.763 73 N HA 0.000 4.729 4.740 -0.019 0.000 0.220 73 N CA 0.000 53.037 53.050 -0.022 0.000 0.885 73 N CB 0.000 38.469 38.487 -0.030 0.000 1.341 73 N HN 0.000 8.363 8.380 -0.029 0.000 0.667