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_B 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 4.335 4.350 -0.025 0.000 0.000 5 T C 0.000 174.687 174.700 -0.022 0.000 0.000 5 T CA 0.000 62.082 62.100 -0.030 0.000 0.000 5 T CB 0.000 68.857 68.868 -0.018 0.000 0.000 6 E N 4.493 124.679 120.200 -0.023 0.000 2.400 6 E HA 0.149 4.506 4.350 0.011 0.000 0.232 6 E C -1.393 175.199 176.600 -0.014 0.000 0.988 6 E CA -0.539 55.858 56.400 -0.005 0.000 0.823 6 E CB -0.358 29.343 29.700 0.001 0.000 1.246 6 E HN 0.083 8.426 8.360 -0.028 0.000 0.441 7 L N 2.603 123.814 121.223 -0.020 0.000 2.365 7 L HA 0.216 4.536 4.340 -0.033 0.000 0.267 7 L C -0.756 176.178 176.870 0.106 0.000 1.033 7 L CA -0.572 54.248 54.840 -0.033 0.000 0.802 7 L CB 1.397 43.278 42.059 -0.298 0.000 1.267 7 L HN 0.010 8.238 8.230 -0.004 0.000 0.457 8 R N -1.453 119.121 120.500 0.123 0.000 3.474 8 R HA 0.229 4.649 4.340 0.134 0.000 0.224 8 R C -1.627 174.764 176.300 0.152 0.000 1.554 8 R CA -1.537 54.639 56.100 0.127 0.000 0.952 8 R CB 1.285 31.622 30.300 0.062 0.000 1.691 8 R HN -0.099 8.222 8.270 0.085 0.000 0.512 9 c N -1.130 117.516 118.600 0.077 0.000 2.382 9 c HA 0.092 4.701 4.570 0.065 0.000 0.363 9 c C 0.784 174.906 174.090 0.053 0.000 1.213 9 c CA -0.379 55.984 56.329 0.056 0.000 2.363 9 c CB 0.952 43.476 42.510 0.024 0.000 2.397 9 c HN 0.111 8.373 8.230 0.054 0.000 0.573 10 Q N 1.174 121.002 119.800 0.047 0.000 2.451 10 Q HA -0.027 4.336 4.340 0.038 0.000 0.206 10 Q C -0.904 175.111 176.000 0.023 0.000 0.947 10 Q CA 1.209 57.034 55.803 0.037 0.000 0.937 10 Q CB 0.335 29.095 28.738 0.037 0.000 1.025 10 Q HN 0.396 8.692 8.270 0.043 0.000 0.511 11 c N -1.692 116.920 118.600 0.020 0.000 2.551 11 c HA 0.232 4.810 4.570 0.014 0.000 0.332 11 c C 0.182 174.279 174.090 0.013 0.000 1.139 11 c CA -0.195 56.142 56.329 0.014 0.000 1.328 11 c CB 1.242 43.759 42.510 0.011 0.000 1.903 11 c HN -0.262 7.923 8.230 0.022 0.058 0.459 12 L N 2.498 123.727 121.223 0.011 0.000 2.375 12 L HA -0.080 4.266 4.340 0.010 0.000 0.215 12 L C 0.310 177.184 176.870 0.007 0.000 1.108 12 L CA 1.131 55.977 54.840 0.009 0.000 0.830 12 L CB -0.070 41.994 42.059 0.009 0.000 0.959 12 L HN 0.244 8.480 8.230 0.011 0.000 0.457 13 Q N -1.798 118.006 119.800 0.007 0.000 2.528 13 Q HA 0.448 4.791 4.340 0.004 0.000 0.289 13 Q C -1.911 174.092 176.000 0.005 0.000 1.091 13 Q CA -0.626 55.180 55.803 0.005 0.000 0.797 13 Q CB 3.319 32.060 28.738 0.005 0.000 1.466 13 Q HN -0.284 7.965 8.270 0.008 0.025 0.436 14 T N -2.895 111.662 114.554 0.004 0.000 2.816 14 T HA 0.147 4.582 4.350 0.006 -0.081 0.299 14 T C -1.860 172.843 174.700 0.004 0.000 1.230 14 T CA -1.244 60.859 62.100 0.005 0.000 1.007 14 T CB 2.186 71.056 68.868 0.004 0.000 1.289 14 T HN 0.099 8.341 8.240 0.004 0.000 0.508 15 L N -0.430 120.796 121.223 0.005 0.000 2.387 15 L HA 0.397 4.740 4.340 0.004 0.000 0.266 15 L C 0.023 176.896 176.870 0.004 0.000 1.059 15 L CA -1.201 53.642 54.840 0.005 0.000 0.801 15 L CB 2.281 44.346 42.059 0.009 0.000 1.223 15 L HN 0.448 8.631 8.230 0.006 0.051 0.456 16 Q N 0.035 119.836 119.800 0.002 0.000 2.408 16 Q HA -0.049 4.291 4.340 -0.000 0.000 0.205 16 Q C -0.811 175.189 176.000 -0.000 0.000 0.919 16 Q CA 0.440 56.243 55.803 -0.001 0.000 0.932 16 Q CB 0.856 29.592 28.738 -0.003 0.000 1.058 16 Q HN 0.499 8.770 8.270 0.001 0.000 0.517 17 G N -1.437 107.364 108.800 0.003 0.000 2.486 17 G HA2 -0.124 3.837 3.960 0.001 0.000 0.220 17 G HA3 -0.124 3.843 3.960 0.011 0.000 0.220 17 G C -1.371 173.533 174.900 0.006 0.000 1.313 17 G CA -0.643 44.460 45.100 0.005 0.000 1.187 17 G HN -0.235 8.020 8.290 0.005 0.038 0.599 18 I N 2.204 122.787 120.570 0.023 0.000 2.793 18 I HA 0.204 4.386 4.170 0.020 0.000 0.313 18 I C 0.081 176.253 176.117 0.091 0.000 0.998 18 I CA -1.545 59.779 61.300 0.040 0.000 1.140 18 I CB 2.009 40.034 38.000 0.042 0.000 1.327 18 I HN -0.037 8.188 8.210 0.026 0.000 0.491 19 H N 1.731 120.801 119.070 0.000 0.000 3.064 19 H HA -0.122 4.435 4.556 0.000 0.000 0.329 19 H C 0.954 176.283 175.328 0.000 0.000 1.020 19 H CA -0.048 56.000 56.048 0.000 0.000 1.402 19 H CB 0.961 30.724 29.762 0.000 0.000 1.379 19 H HN -0.086 8.287 8.280 0.155 0.000 0.594 20 L N 5.677 127.006 121.223 0.176 0.000 2.627 20 L HA 0.064 4.431 4.340 0.044 0.000 0.233 20 L C -0.767 176.074 176.870 -0.048 0.000 1.144 20 L CA -0.219 54.650 54.840 0.048 0.000 0.892 20 L CB -0.318 41.772 42.059 0.052 0.000 1.039 20 L HN 0.357 8.774 8.230 0.312 0.000 0.442 21 K N -2.953 117.342 120.400 -0.174 0.000 2.365 21 K HA -0.160 4.054 4.320 -0.177 0.000 0.197 21 K C 0.281 176.810 176.600 -0.118 0.000 1.042 21 K CA 1.122 57.266 56.287 -0.238 0.000 0.987 21 K CB -0.363 31.828 32.500 -0.514 0.000 0.779 21 K HN 0.136 8.159 8.250 -0.224 0.092 0.484 22 N N -3.294 115.369 118.700 -0.061 0.000 2.436 22 N HA 0.038 4.758 4.740 -0.034 0.000 0.178 22 N C -0.106 175.397 175.510 -0.012 0.000 1.026 22 N CA 1.087 54.123 53.050 -0.024 0.000 0.880 22 N CB 1.934 40.424 38.487 0.005 0.000 1.061 22 N HN -0.784 7.544 8.380 -0.035 0.031 0.434 23 I N 0.998 121.567 120.570 -0.003 0.000 2.741 23 I HA -0.374 3.913 4.170 0.004 -0.114 0.288 23 I C -0.586 175.528 176.117 -0.006 0.000 1.192 23 I CA 2.738 64.039 61.300 0.002 0.000 1.426 23 I CB -0.295 37.711 38.000 0.011 0.000 1.367 23 I HN -0.839 7.374 8.210 0.004 0.000 0.563 24 Q N 7.192 126.990 119.800 -0.004 0.000 2.353 24 Q HA 0.104 4.438 4.340 -0.009 0.000 0.240 24 Q C -0.411 175.588 176.000 -0.003 0.000 0.868 24 Q CA -0.361 55.439 55.803 -0.006 0.000 0.944 24 Q CB 3.286 32.020 28.738 -0.006 0.000 1.104 24 Q HN 1.019 9.171 8.270 -0.001 0.117 0.531 25 S N -2.238 113.462 115.700 0.000 0.000 2.547 25 S HA 0.191 4.662 4.470 0.001 0.000 0.270 25 S C -2.293 172.309 174.600 0.004 0.000 1.150 25 S CA -0.510 57.691 58.200 0.002 0.000 0.850 25 S CB 2.739 65.940 63.200 0.002 0.000 1.118 25 S HN -0.381 7.929 8.310 0.001 0.000 0.461 26 V N 1.083 120.999 119.914 0.004 0.000 2.588 26 V HA 0.072 4.196 4.120 0.006 0.000 0.304 26 V C -1.379 174.719 176.094 0.005 0.000 1.042 26 V CA -0.939 61.364 62.300 0.005 0.000 0.877 26 V CB 2.081 33.907 31.823 0.006 0.000 0.996 26 V HN 0.130 8.323 8.190 0.004 0.000 0.425 27 K N 8.105 128.509 120.400 0.006 0.000 2.426 27 K HA 0.365 4.689 4.320 0.006 0.000 0.254 27 K C -2.424 174.180 176.600 0.006 0.000 0.936 27 K CA -2.190 54.101 56.287 0.006 0.000 0.801 27 K CB 2.839 35.343 32.500 0.007 0.000 1.139 27 K HN 0.842 8.974 8.250 0.007 0.123 0.424 28 V N 5.950 125.867 119.914 0.006 0.000 2.384 28 V HA 0.073 4.196 4.120 0.004 0.000 0.287 28 V C -1.051 175.045 176.094 0.005 0.000 1.020 28 V CA -1.118 61.184 62.300 0.004 0.000 0.850 28 V CB 1.621 33.446 31.823 0.002 0.000 0.987 28 V HN 0.359 8.552 8.190 0.005 0.000 0.436 29 K N 9.285 129.688 120.400 0.005 0.000 2.540 29 K HA 0.222 4.547 4.320 0.008 0.000 0.218 29 K C -1.190 175.408 176.600 -0.005 0.000 1.017 29 K CA -2.082 54.209 56.287 0.007 0.000 1.029 29 K CB 0.120 32.631 32.500 0.017 0.000 1.348 29 K HN -0.051 8.201 8.250 0.004 0.000 0.508 30 S N 5.462 121.156 115.700 -0.010 0.000 2.586 30 S HA -0.121 4.336 4.470 -0.022 0.000 0.256 30 S C -1.444 173.126 174.600 -0.049 0.000 1.392 30 S CA -0.480 57.705 58.200 -0.024 0.000 0.983 30 S CB -0.271 62.915 63.200 -0.022 0.000 0.897 30 S HN 0.270 8.576 8.310 -0.006 0.000 0.566 31 P HA 0.126 4.589 4.420 -0.151 -0.133 0.277 31 P C -1.133 176.057 177.300 -0.183 0.000 1.276 31 P CA -0.648 62.375 63.100 -0.129 0.000 0.788 31 P CB 1.595 33.234 31.700 -0.101 0.000 1.114 32 G N -2.488 106.115 108.800 -0.328 0.000 2.846 32 G HA2 0.387 4.052 3.960 -0.493 0.000 0.299 32 G HA3 0.387 4.251 3.960 -0.161 0.000 0.299 32 G C -2.336 172.398 174.900 -0.277 0.000 1.242 32 G CA 0.161 45.057 45.100 -0.340 0.000 0.800 32 G HN 0.389 8.321 8.290 -0.379 0.131 0.538 33 P HA 0.104 4.522 4.420 -0.003 0.000 0.242 33 P C -0.851 176.506 177.300 0.095 0.000 1.197 33 P CA 1.139 64.261 63.100 0.038 0.000 0.765 33 P CB 0.212 31.982 31.700 0.115 0.000 0.936 34 H N -4.994 114.077 119.070 0.001 0.000 2.274 34 H HA 0.079 4.635 4.556 0.001 0.000 0.271 34 H C -1.025 174.304 175.328 0.001 0.000 0.945 34 H CA -0.834 55.214 56.048 0.001 0.000 1.200 34 H CB -0.353 29.409 29.762 0.001 0.000 1.456 34 H HN -0.317 7.453 8.280 -0.707 0.085 0.536 35 c N 2.972 121.405 118.600 -0.278 0.000 2.239 35 c HA 0.137 4.679 4.570 -0.047 0.000 0.325 35 c C -0.470 173.524 174.090 -0.160 0.000 1.231 35 c CA -1.345 54.898 56.329 -0.144 0.000 1.652 35 c CB -1.187 41.268 42.510 -0.092 0.000 2.284 35 c HN 0.118 7.819 8.230 -0.882 0.000 0.499 36 A N 8.485 131.254 122.820 -0.084 0.000 2.411 36 A HA 0.217 4.485 4.320 -0.087 0.000 0.251 36 A C -1.081 176.473 177.584 -0.050 0.000 1.317 36 A CA -0.283 51.714 52.037 -0.068 0.000 0.904 36 A CB -0.028 18.947 19.000 -0.042 0.000 0.993 36 A HN 0.574 8.692 8.150 -0.052 0.000 0.504 37 Q N -2.424 117.345 119.800 -0.053 0.000 2.451 37 Q HA 0.243 4.565 4.340 -0.030 0.000 0.281 37 Q C -1.668 174.311 176.000 -0.036 0.000 1.099 37 Q CA -2.279 53.503 55.803 -0.034 0.000 0.806 37 Q CB 3.084 31.809 28.738 -0.021 0.000 1.419 37 Q HN -0.727 7.396 8.270 -0.068 0.106 0.427 38 T N 2.133 116.672 114.554 -0.024 0.000 2.882 38 T HA -0.125 4.210 4.350 -0.025 0.000 0.287 38 T C 0.010 174.704 174.700 -0.011 0.000 1.014 38 T CA 0.080 62.168 62.100 -0.019 0.000 1.049 38 T CB 0.799 69.659 68.868 -0.014 0.000 1.001 38 T HN 0.231 8.459 8.240 -0.020 0.000 0.525 39 E N 1.380 121.576 120.200 -0.007 0.000 2.528 39 E HA 0.169 4.519 4.350 0.001 0.000 0.277 39 E C -1.968 174.634 176.600 0.003 0.000 0.980 39 E CA -1.453 54.948 56.400 0.001 0.000 0.796 39 E CB 0.196 29.899 29.700 0.005 0.000 1.427 39 E HN -0.048 8.307 8.360 -0.007 0.000 0.394 40 V N 5.418 125.334 119.914 0.003 0.000 2.461 40 V HA 0.192 4.446 4.120 0.005 -0.131 0.275 40 V C -0.911 175.187 176.094 0.007 0.000 1.047 40 V CA 0.707 63.010 62.300 0.005 0.000 0.955 40 V CB 0.548 32.373 31.823 0.004 0.000 0.988 40 V HN 0.120 8.311 8.190 0.002 0.000 0.471 41 I N 7.354 127.929 120.570 0.008 0.000 2.439 41 I HA 0.198 4.373 4.170 0.009 0.000 0.285 41 I C -1.947 174.175 176.117 0.008 0.000 1.021 41 I CA -1.113 60.192 61.300 0.008 0.000 1.091 41 I CB 1.630 39.636 38.000 0.010 0.000 1.242 41 I HN 1.275 9.371 8.210 0.007 0.119 0.439 42 A N 8.215 131.040 122.820 0.008 0.000 2.325 42 A HA 0.532 4.921 4.320 0.007 -0.065 0.333 42 A C -1.240 176.349 177.584 0.007 0.000 1.155 42 A CA -1.777 50.265 52.037 0.008 0.000 0.814 42 A CB 2.729 21.735 19.000 0.009 0.000 1.206 42 A HN 0.343 8.498 8.150 0.009 0.000 0.482 43 T N 4.615 119.173 114.554 0.006 0.000 2.806 43 T HA 0.279 4.737 4.350 0.005 -0.105 0.290 43 T C -0.553 174.149 174.700 0.003 0.000 0.966 43 T CA -0.106 61.996 62.100 0.004 0.000 1.060 43 T CB 0.745 69.615 68.868 0.003 0.000 0.927 43 T HN 0.547 8.654 8.240 0.005 0.136 0.485 44 L N 6.071 127.296 121.223 0.004 0.000 2.436 44 L HA 0.006 4.456 4.340 0.003 -0.108 0.265 44 L C 1.164 178.033 176.870 -0.001 0.000 1.168 44 L CA 0.080 54.921 54.840 0.002 0.000 0.815 44 L CB 1.415 43.477 42.059 0.004 0.000 1.109 44 L HN 1.341 9.432 8.230 0.004 0.142 0.462 45 K N 4.346 124.743 120.400 -0.005 0.000 2.555 45 K HA -0.196 4.120 4.320 -0.006 0.000 0.193 45 K C 0.329 176.926 176.600 -0.006 0.000 1.032 45 K CA 1.929 58.211 56.287 -0.007 0.000 1.004 45 K CB -0.176 32.316 32.500 -0.014 0.000 0.804 45 K HN 0.627 8.769 8.250 -0.006 0.104 0.496 46 N N -3.848 114.850 118.700 -0.003 0.000 2.299 46 N HA -0.041 4.697 4.740 -0.003 0.000 0.187 46 N C 0.039 175.549 175.510 -0.001 0.000 1.099 46 N CA -0.094 52.955 53.050 -0.002 0.000 0.867 46 N CB 0.446 38.932 38.487 -0.000 0.000 0.974 46 N HN -0.406 7.898 8.380 -0.002 0.075 0.477 47 G N -2.514 106.286 108.800 -0.000 0.000 2.201 47 G HA2 -0.338 3.623 3.960 0.001 0.000 0.212 47 G HA3 -0.338 3.623 3.960 0.000 0.000 0.212 47 G C -0.744 174.158 174.900 0.002 0.000 0.994 47 G CA -0.136 44.964 45.100 0.001 0.000 0.644 47 G HN -0.268 7.843 8.290 -0.000 0.179 0.508 48 Q N -0.288 119.514 119.800 0.003 0.000 2.177 48 Q HA 0.199 4.541 4.340 0.004 0.000 0.183 48 Q C -0.911 175.092 176.000 0.005 0.000 1.040 48 Q CA 0.005 55.811 55.803 0.004 0.000 1.089 48 Q CB 1.320 30.061 28.738 0.005 0.000 1.130 48 Q HN -0.154 8.060 8.270 0.003 0.057 0.575 49 K N -2.251 118.153 120.400 0.006 0.000 2.498 49 K HA 0.667 5.129 4.320 0.007 -0.138 0.254 49 K C -1.450 175.156 176.600 0.009 0.000 0.933 49 K CA -0.863 55.428 56.287 0.007 0.000 0.806 49 K CB 3.230 35.734 32.500 0.007 0.000 1.301 49 K HN 0.079 8.333 8.250 0.007 0.000 0.432 50 A N 3.626 126.452 122.820 0.010 0.000 2.411 50 A HA 0.394 4.720 4.320 0.010 0.000 0.285 50 A C -1.283 176.307 177.584 0.010 0.000 1.129 50 A CA -0.936 51.108 52.037 0.011 0.000 0.736 50 A CB 2.260 21.269 19.000 0.014 0.000 1.186 50 A HN 0.584 8.740 8.150 0.010 0.000 0.445 51 c N 4.184 122.790 118.600 0.009 0.000 2.601 51 c HA 0.338 5.064 4.570 0.009 -0.151 0.409 51 c C 0.167 174.262 174.090 0.008 0.000 1.293 51 c CA 0.736 57.070 56.329 0.008 0.000 2.101 51 c CB -0.864 41.651 42.510 0.008 0.000 2.639 51 c HN 0.628 8.863 8.230 0.009 0.000 0.592 52 L N 3.331 124.558 121.223 0.007 0.000 2.304 52 L HA 0.136 4.634 4.340 0.007 -0.154 0.268 52 L C -1.506 175.367 176.870 0.004 0.000 1.010 52 L CA -1.141 53.703 54.840 0.007 0.000 0.813 52 L CB 2.583 44.647 42.059 0.008 0.000 1.315 52 L HN 0.219 8.347 8.230 0.007 0.107 0.445 53 N N -0.814 117.888 118.700 0.003 0.000 2.426 53 N HA 0.295 5.035 4.740 0.001 0.000 0.257 53 N C -1.278 174.232 175.510 0.001 0.000 1.002 53 N CA -3.118 49.933 53.050 0.001 0.000 0.942 53 N CB 1.329 39.816 38.487 0.001 0.000 1.112 53 N HN -0.268 8.114 8.380 0.004 0.000 0.499 54 P HA -0.036 4.384 4.420 -0.001 0.000 0.242 54 P C -1.602 175.696 177.300 -0.003 0.000 1.197 54 P CA 0.500 63.599 63.100 -0.002 0.000 0.765 54 P CB 0.150 31.848 31.700 -0.004 0.000 0.936 55 A N -3.477 119.341 122.820 -0.002 0.000 2.574 55 A HA 0.229 4.547 4.320 -0.003 0.000 0.283 55 A C -0.655 176.927 177.584 -0.002 0.000 1.270 55 A CA -0.731 51.304 52.037 -0.003 0.000 0.945 55 A CB -0.391 18.607 19.000 -0.003 0.000 1.127 55 A HN -0.222 7.839 8.150 -0.002 0.088 0.522 56 S N -0.579 115.120 115.700 -0.001 0.000 2.503 56 S HA 0.503 4.972 4.470 -0.002 0.000 0.301 56 S C -1.207 173.393 174.600 -0.001 0.000 1.087 56 S CA -4.168 54.032 58.200 -0.001 0.000 1.042 56 S CB 0.978 64.178 63.200 -0.001 0.000 1.043 56 S HN -0.612 7.626 8.310 -0.001 0.071 0.489 57 P HA 0.022 4.442 4.420 -0.000 0.000 0.236 57 P C -0.506 176.794 177.300 0.001 0.000 1.177 57 P CA 1.792 64.892 63.100 -0.001 0.000 0.773 57 P CB 0.155 31.854 31.700 -0.001 0.000 0.878 58 M N -2.964 116.637 119.600 0.000 0.000 2.509 58 M HA 0.016 4.498 4.480 0.003 0.000 0.250 58 M C 0.698 177.002 176.300 0.006 0.000 1.132 58 M CA 1.229 56.531 55.300 0.002 0.000 1.080 58 M CB 0.898 33.498 32.600 -0.000 0.000 1.408 58 M HN -0.329 7.907 8.290 -0.000 0.054 0.484 59 V N -0.578 119.339 119.914 0.004 0.000 3.129 59 V HA -0.321 3.804 4.120 0.008 0.000 0.259 59 V C 1.000 177.098 176.094 0.006 0.000 1.116 59 V CA 2.632 64.936 62.300 0.006 0.000 1.127 59 V CB -0.139 31.686 31.823 0.004 0.000 0.742 59 V HN -0.542 7.489 8.190 0.003 0.161 0.474 60 K N -3.285 117.117 120.400 0.005 0.000 2.404 60 K HA 0.030 4.352 4.320 0.004 0.000 0.194 60 K C -0.126 176.477 176.600 0.006 0.000 1.023 60 K CA 0.293 56.582 56.287 0.004 0.000 1.094 60 K CB -1.207 31.294 32.500 0.002 0.000 0.841 60 K HN 0.132 8.350 8.250 0.004 0.034 0.523 61 K N -2.722 117.683 120.400 0.008 0.000 2.425 61 K HA 0.214 4.539 4.320 0.009 0.000 0.201 61 K C 0.593 177.202 176.600 0.015 0.000 1.128 61 K CA 0.931 57.224 56.287 0.010 0.000 1.000 61 K CB 0.621 33.127 32.500 0.010 0.000 0.961 61 K HN -0.657 7.408 8.250 0.008 0.191 0.555 62 I N -0.564 120.015 120.570 0.016 0.000 3.427 62 I HA -0.200 3.986 4.170 0.027 0.000 0.288 62 I C 0.858 176.984 176.117 0.015 0.000 1.249 62 I CA 2.609 63.921 61.300 0.021 0.000 1.421 62 I CB 0.395 38.409 38.000 0.023 0.000 1.086 62 I HN -0.597 7.514 8.210 0.013 0.107 0.448 63 I N -0.583 119.993 120.570 0.011 0.000 2.499 63 I HA -0.317 3.858 4.170 0.008 0.000 0.243 63 I C 1.134 177.255 176.117 0.007 0.000 1.085 63 I CA 3.634 64.939 61.300 0.008 0.000 1.422 63 I CB 0.354 38.358 38.000 0.006 0.000 1.165 63 I HN -0.637 7.548 8.210 0.010 0.032 0.440 64 E N -1.096 119.108 120.200 0.007 0.000 2.171 64 E HA -0.418 3.935 4.350 0.005 0.000 0.197 64 E C 1.688 178.292 176.600 0.006 0.000 0.997 64 E CA 3.150 59.554 56.400 0.006 0.000 0.810 64 E CB -0.605 29.098 29.700 0.005 0.000 0.738 64 E HN 0.256 8.620 8.360 0.007 0.000 0.467 65 K N -2.610 117.795 120.400 0.009 0.000 2.103 65 K HA -0.193 4.132 4.320 0.008 0.000 0.204 65 K C 2.044 178.649 176.600 0.007 0.000 1.052 65 K CA 2.423 58.716 56.287 0.010 0.000 0.945 65 K CB 0.018 32.527 32.500 0.015 0.000 0.722 65 K HN -0.695 7.548 8.250 0.011 0.014 0.443 66 M N -0.598 119.007 119.600 0.007 0.000 2.108 66 M HA -0.270 4.212 4.480 0.002 0.000 0.261 66 M C 1.795 178.096 176.300 0.002 0.000 1.066 66 M CA 2.571 57.874 55.300 0.004 0.000 1.107 66 M CB -0.779 31.824 32.600 0.005 0.000 1.356 66 M HN -0.698 7.488 8.290 0.009 0.110 0.406 67 L N -5.563 115.662 121.223 0.003 0.000 2.362 67 L HA -0.157 4.184 4.340 0.001 0.000 0.219 67 L C 1.322 178.193 176.870 0.001 0.000 1.134 67 L CA 1.863 56.705 54.840 0.002 0.000 0.807 67 L CB -0.607 41.453 42.059 0.002 0.000 0.927 67 L HN -0.260 7.972 8.230 0.004 0.000 0.447 68 K N -3.945 116.456 120.400 0.002 0.000 2.335 68 K HA -0.054 4.266 4.320 0.001 0.000 0.195 68 K C 0.427 177.026 176.600 -0.000 0.000 1.058 68 K CA 0.464 56.752 56.287 0.001 0.000 0.988 68 K CB 1.854 34.356 32.500 0.003 0.000 0.880 68 K HN -0.215 7.834 8.250 0.003 0.203 0.513 69 N N -1.167 117.533 118.700 -0.001 0.000 3.826 69 N HA -0.376 4.361 4.740 -0.005 0.000 0.217 69 N C -0.526 174.982 175.510 -0.005 0.000 0.197 69 N CA 2.327 55.375 53.050 -0.004 0.000 2.951 69 N CB -0.884 37.600 38.487 -0.005 0.000 1.282 69 N HN 0.411 8.571 8.380 0.000 0.220 0.338 70 G N -0.201 108.596 108.800 -0.004 0.000 2.753 70 G HA2 0.141 4.097 3.960 -0.006 0.000 0.297 70 G HA3 0.141 4.099 3.960 -0.002 0.000 0.297 70 G C -2.277 172.622 174.900 -0.002 0.000 1.430 70 G CA -0.060 45.037 45.100 -0.003 0.000 1.040 70 G HN 0.234 8.504 8.290 -0.003 0.018 0.530 71 K N -0.151 120.249 120.400 -0.000 0.000 2.354 71 K HA 0.142 4.462 4.320 -0.000 0.000 0.210 71 K C -0.845 175.756 176.600 0.001 0.000 1.184 71 K CA 0.342 56.630 56.287 0.001 0.000 0.880 71 K CB 1.014 33.515 32.500 0.002 0.000 1.328 71 K HN 0.189 8.440 8.250 0.001 0.000 0.466 72 S N 0.960 116.661 115.700 0.002 0.000 2.465 72 S HA 0.026 4.497 4.470 0.001 0.000 0.186 72 S C -0.692 173.910 174.600 0.003 0.000 0.839 72 S CA -0.404 57.797 58.200 0.002 0.000 1.037 72 S CB 0.587 63.788 63.200 0.002 0.000 1.407 72 S HN -0.042 8.270 8.310 0.003 0.000 0.396 73 N N 0.000 118.702 118.700 0.003 0.000 1.763 73 N HA 0.000 4.743 4.740 0.005 0.000 0.220 73 N CA 0.000 53.053 53.050 0.006 0.000 0.885 73 N CB 0.000 38.490 38.487 0.006 0.000 1.341 73 N HN 0.000 8.381 8.380 0.001 0.000 0.667