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 1kvj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDPSMGVNSV TISVEGMTCN SCVWTIEQQI GKVNGVHHIK VSLEEKNATI DATA SEQUENCE IYDPKLQTPK TLQEAIDDMG FDAVIHNPD 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 4.472 4.480 -0.013 0.000 0.227 1 M C 0.000 176.288 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 D N 0.628 121.017 120.400 -0.019 0.000 2.517 2 D HA 0.427 5.041 4.640 -0.044 0.000 0.301 2 D C -1.558 174.718 176.300 -0.041 0.000 1.202 2 D CA -1.099 52.881 54.000 -0.033 0.000 0.910 2 D CB 0.878 41.663 40.800 -0.025 0.000 1.021 2 D HN -0.064 8.300 8.370 -0.010 0.000 0.499 3 P HA 0.079 4.482 4.420 -0.029 0.000 0.229 3 P C -0.795 176.446 177.300 -0.097 0.000 1.160 3 P CA 0.649 63.718 63.100 -0.053 0.000 0.777 3 P CB 0.584 32.252 31.700 -0.053 0.000 0.814 4 S N -5.624 110.001 115.700 -0.125 0.000 2.703 4 S HA 0.067 4.362 4.470 -0.291 0.000 0.188 4 S C 0.264 174.763 174.600 -0.168 0.000 0.797 4 S CA 0.185 58.268 58.200 -0.196 0.000 0.888 4 S CB 0.032 63.129 63.200 -0.172 0.000 1.605 4 S HN -0.550 7.656 8.310 -0.099 0.044 0.553 5 M N 1.795 121.316 119.600 -0.132 0.000 2.128 5 M HA -0.285 4.148 4.480 -0.079 0.000 0.253 5 M C 0.254 176.490 176.300 -0.107 0.000 1.079 5 M CA 2.886 58.128 55.300 -0.097 0.000 1.082 5 M CB 0.034 32.590 32.600 -0.073 0.000 1.335 5 M HN -0.074 8.144 8.290 -0.121 0.000 0.401 6 G N -2.778 105.936 108.800 -0.143 0.000 4.917 6 G HA2 0.252 4.146 3.960 -0.110 0.000 0.244 6 G HA3 0.252 4.154 3.960 -0.096 0.000 0.244 6 G C -2.193 172.598 174.900 -0.181 0.000 1.072 6 G CA -0.552 44.471 45.100 -0.128 0.000 0.850 6 G HN -0.196 7.970 8.290 -0.184 0.014 0.559 7 V N -2.718 117.048 119.914 -0.247 0.000 3.165 7 V HA 0.527 4.508 4.120 -0.287 -0.033 0.309 7 V C -2.511 173.366 176.094 -0.362 0.000 1.267 7 V CA -3.149 58.956 62.300 -0.325 0.000 1.067 7 V CB 2.577 34.123 31.823 -0.461 0.000 1.082 7 V HN -0.451 7.602 8.190 -0.228 0.000 0.451 8 N N -0.963 117.387 118.700 -0.584 0.000 2.571 8 N HA 0.318 4.871 4.740 -0.312 0.000 0.273 8 N C -2.510 172.697 175.510 -0.506 0.000 1.340 8 N CA -0.929 51.786 53.050 -0.558 0.000 0.789 8 N CB 3.944 42.043 38.487 -0.646 0.000 1.514 8 N HN 0.948 8.745 8.380 -0.769 0.121 0.499 9 S N -0.351 115.289 115.700 -0.100 0.000 2.578 9 S HA 0.870 5.656 4.470 0.241 -0.171 0.301 9 S C -1.596 173.215 174.600 0.352 0.000 1.091 9 S CA -1.499 56.799 58.200 0.164 0.000 1.032 9 S CB 1.842 65.070 63.200 0.048 0.000 1.064 9 S HN 0.250 8.512 8.310 -0.081 0.000 0.508 10 V N 3.776 123.872 119.914 0.304 0.000 2.733 10 V HA 0.210 4.486 4.120 0.083 -0.107 0.306 10 V C -2.320 173.760 176.094 -0.024 0.000 1.084 10 V CA -1.121 61.238 62.300 0.098 0.000 0.905 10 V CB 4.506 36.288 31.823 -0.068 0.000 1.010 10 V HN 1.155 9.397 8.190 0.279 0.116 0.424 11 T N 10.032 124.506 114.554 -0.132 0.000 2.758 11 T HA 0.313 4.724 4.350 -0.100 -0.121 0.285 11 T C -1.677 172.804 174.700 -0.365 0.000 0.981 11 T CA 0.095 62.064 62.100 -0.218 0.000 0.965 11 T CB 0.709 69.435 68.868 -0.236 0.000 0.927 11 T HN 0.992 9.545 8.240 -0.156 -0.407 0.448 12 I N 7.379 127.832 120.570 -0.195 0.000 2.339 12 I HA 0.150 4.209 4.170 -0.185 0.000 0.290 12 I C -1.669 174.414 176.117 -0.056 0.000 0.994 12 I CA -0.974 60.240 61.300 -0.144 0.000 1.191 12 I CB 1.400 39.348 38.000 -0.087 0.000 1.343 12 I HN 1.341 9.335 8.210 -0.118 0.146 0.458 13 S N 8.078 123.781 115.700 0.005 0.000 2.531 13 S HA 0.053 4.681 4.470 0.099 -0.099 0.279 13 S C -0.408 174.221 174.600 0.048 0.000 1.305 13 S CA 1.512 59.762 58.200 0.084 0.000 1.058 13 S CB 0.295 63.585 63.200 0.150 0.000 0.899 13 S HN 0.005 8.195 8.310 -0.011 0.113 0.493 14 V N 4.204 124.142 119.914 0.040 0.000 3.074 14 V HA 1.000 5.453 4.120 0.060 -0.297 0.314 14 V C -0.426 175.697 176.094 0.048 0.000 1.117 14 V CA -2.583 59.741 62.300 0.040 0.000 1.014 14 V CB 4.133 35.951 31.823 -0.008 0.000 1.057 14 V HN 0.784 8.876 8.190 0.040 0.123 0.438 15 E N 0.891 121.138 120.200 0.078 0.000 2.407 15 E HA 0.208 4.591 4.350 0.055 0.000 0.279 15 E C -0.569 176.105 176.600 0.124 0.000 1.012 15 E CA -1.335 55.111 56.400 0.077 0.000 0.800 15 E CB 3.828 33.566 29.700 0.064 0.000 1.276 15 E HN -0.203 8.224 8.360 0.113 0.000 0.452 16 G N 1.734 110.598 108.800 0.107 0.000 2.160 16 G HA2 -0.300 3.720 3.960 0.100 0.000 0.251 16 G HA3 -0.300 3.745 3.960 0.141 0.000 0.251 16 G C -0.237 174.793 174.900 0.217 0.000 1.008 16 G CA 1.166 46.349 45.100 0.137 0.000 0.724 16 G HN 0.677 9.012 8.290 0.076 0.000 0.514 17 M N -4.932 114.760 119.600 0.154 0.000 2.705 17 M HA 0.256 4.905 4.480 0.282 0.000 0.387 17 M C 0.356 176.667 176.300 0.019 0.000 1.204 17 M CA -1.146 54.217 55.300 0.104 0.000 0.905 17 M CB -0.098 32.353 32.600 -0.247 0.000 1.394 17 M HN -0.455 7.855 8.290 0.092 0.035 0.515 18 T N 4.294 118.874 114.554 0.043 0.000 3.953 18 T HA -0.103 4.395 4.350 0.004 -0.146 0.236 18 T C -0.637 174.080 174.700 0.029 0.000 0.861 18 T CA 1.059 63.173 62.100 0.023 0.000 0.909 18 T CB -1.992 66.892 68.868 0.027 0.000 1.240 18 T HN -0.008 8.271 8.240 0.066 0.000 0.683 19 C N 1.710 121.032 119.300 0.036 0.000 2.705 19 C HA 0.322 4.795 4.460 0.022 0.000 0.369 19 C C 0.127 175.144 174.990 0.045 0.000 1.069 19 C CA -1.467 57.575 59.018 0.040 0.000 1.260 19 C CB 1.809 29.588 27.740 0.065 0.000 1.764 19 C HN 0.359 8.505 8.230 0.028 0.101 0.469 20 N N 7.747 126.456 118.700 0.016 0.000 2.268 20 N HA -0.589 4.169 4.740 0.029 0.000 0.180 20 N C 1.464 177.042 175.510 0.113 0.000 0.826 20 N CA 3.639 56.700 53.050 0.019 0.000 0.913 20 N CB -0.416 38.037 38.487 -0.056 0.000 1.033 20 N HN 0.735 9.116 8.380 0.002 0.000 0.919 21 S N -0.180 115.575 115.700 0.093 0.000 2.488 21 S HA -0.226 4.362 4.470 0.197 0.000 0.246 21 S C 2.272 177.265 174.600 0.655 0.000 0.992 21 S CA 2.565 60.999 58.200 0.389 0.000 0.963 21 S CB -0.219 63.121 63.200 0.234 0.000 0.754 21 S HN -0.089 8.212 8.310 0.008 0.013 0.519 22 C N 0.285 119.730 119.300 0.242 0.000 2.590 22 C HA 0.045 4.399 4.460 -0.178 0.000 0.272 22 C C 1.641 176.507 174.990 -0.208 0.000 1.338 22 C CA 2.395 61.304 59.018 -0.182 0.000 1.746 22 C CB -1.177 26.310 27.740 -0.421 0.000 2.020 22 C HN 0.797 8.932 8.230 0.156 0.188 0.531 23 V N 1.193 121.107 119.914 -0.001 0.000 2.725 23 V HA -0.210 3.852 4.120 -0.097 0.000 0.247 23 V C 0.228 176.375 176.094 0.089 0.000 1.058 23 V CA 3.224 65.521 62.300 -0.005 0.000 1.080 23 V CB 0.456 32.291 31.823 0.021 0.000 0.713 23 V HN -0.109 8.027 8.190 0.089 0.107 0.465 24 W N -1.485 119.779 121.300 -0.059 0.000 2.658 24 W HA 0.043 4.682 4.660 -0.036 0.000 0.263 24 W C 0.616 177.127 176.519 -0.013 0.000 1.274 24 W CA 1.601 58.927 57.345 -0.031 0.000 1.343 24 W CB 0.516 29.966 29.460 -0.017 0.000 1.106 24 W HN 0.063 8.550 8.180 0.512 0.000 0.615 25 T N 0.976 115.187 114.554 -0.570 0.000 3.054 25 T HA -0.071 3.448 4.350 -1.385 0.000 0.259 25 T C 0.739 175.226 174.700 -0.356 0.000 1.092 25 T CA 2.389 63.952 62.100 -0.894 0.000 1.121 25 T CB -0.230 68.275 68.868 -0.606 0.000 0.912 25 T HN -0.617 7.647 8.240 0.083 0.025 0.489 26 I N 0.357 120.792 120.570 -0.226 0.000 3.035 26 I HA -0.054 4.058 4.170 -0.097 0.000 0.271 26 I C 1.115 177.149 176.117 -0.139 0.000 1.190 26 I CA 1.263 62.471 61.300 -0.153 0.000 1.472 26 I CB -0.574 37.300 38.000 -0.211 0.000 1.116 26 I HN -0.501 7.584 8.210 -0.208 0.000 0.443 27 E N 0.895 121.010 120.200 -0.143 0.000 2.076 27 E HA -0.262 4.033 4.350 -0.092 0.000 0.190 27 E C 2.451 178.974 176.600 -0.127 0.000 0.979 27 E CA 3.528 59.864 56.400 -0.108 0.000 0.807 27 E CB -0.227 29.431 29.700 -0.070 0.000 0.761 27 E HN -0.329 7.939 8.360 -0.154 0.000 0.454 28 Q N -1.686 117.996 119.800 -0.197 0.000 2.172 28 Q HA -0.200 4.058 4.340 -0.137 0.000 0.200 28 Q C 2.703 178.602 176.000 -0.168 0.000 0.964 28 Q CA 2.530 58.212 55.803 -0.201 0.000 0.855 28 Q CB -0.413 28.115 28.738 -0.349 0.000 0.918 28 Q HN -0.554 7.559 8.270 -0.263 0.000 0.444 29 Q N 0.692 120.386 119.800 -0.176 0.000 1.984 29 Q HA -0.176 4.094 4.340 -0.116 0.000 0.196 29 Q C 2.057 178.007 176.000 -0.083 0.000 0.975 29 Q CA 2.440 58.171 55.803 -0.120 0.000 0.827 29 Q CB -0.490 28.184 28.738 -0.107 0.000 0.894 29 Q HN -0.592 7.456 8.270 -0.213 0.094 0.438 30 I N -1.861 118.663 120.570 -0.076 0.000 2.142 30 I HA -0.524 3.617 4.170 -0.049 0.000 0.240 30 I C 2.528 178.617 176.117 -0.046 0.000 1.078 30 I CA 3.290 64.558 61.300 -0.055 0.000 1.343 30 I CB -0.277 37.691 38.000 -0.052 0.000 1.046 30 I HN -0.099 7.958 8.210 -0.086 0.102 0.405 31 G N -1.126 107.639 108.800 -0.059 0.000 2.505 31 G HA2 -0.372 3.563 3.960 -0.042 0.000 0.220 31 G HA3 -0.372 3.641 3.960 -0.065 -0.093 0.220 31 G C 0.153 175.020 174.900 -0.055 0.000 1.145 31 G CA 2.067 47.134 45.100 -0.055 0.000 0.761 31 G HN -0.065 8.087 8.290 -0.073 0.095 0.571 32 K N -1.855 118.509 120.400 -0.060 0.000 2.440 32 K HA 0.142 4.430 4.320 -0.053 0.000 0.206 32 K C 0.175 176.747 176.600 -0.046 0.000 1.025 32 K CA -0.582 55.673 56.287 -0.054 0.000 1.135 32 K CB -0.117 32.348 32.500 -0.058 0.000 0.856 32 K HN -0.790 7.414 8.250 -0.071 0.003 0.502 33 V N -0.731 119.158 119.914 -0.041 0.000 2.358 33 V HA -0.336 3.762 4.120 -0.037 0.000 0.246 33 V C 0.517 176.599 176.094 -0.020 0.000 1.047 33 V CA 2.531 64.812 62.300 -0.033 0.000 1.035 33 V CB 0.373 32.176 31.823 -0.033 0.000 0.658 33 V HN -0.173 7.791 8.190 -0.043 0.200 0.452 34 N N -3.654 115.038 118.700 -0.012 0.000 2.731 34 N HA 0.033 4.769 4.740 -0.008 0.000 0.362 34 N C -0.905 174.597 175.510 -0.013 0.000 0.685 34 N CA 0.157 53.206 53.050 -0.001 0.000 1.685 34 N CB 1.913 40.414 38.487 0.024 0.000 1.054 34 N HN -0.093 8.278 8.380 -0.014 0.000 1.731 35 G N 1.196 110.004 108.800 0.013 0.000 3.881 35 G HA2 0.248 4.112 3.960 -0.159 0.000 0.319 35 G HA3 0.248 4.211 3.960 0.006 0.000 0.319 35 G C -2.306 172.589 174.900 -0.009 0.000 1.472 35 G CA 0.202 45.269 45.100 -0.055 0.000 0.851 35 G HN -0.279 8.045 8.290 0.057 0.000 0.495 36 V N 6.102 125.988 119.914 -0.048 0.000 2.270 36 V HA 0.404 4.963 4.120 0.207 -0.315 0.263 36 V C -0.281 175.817 176.094 0.008 0.000 1.066 36 V CA -1.276 61.063 62.300 0.065 0.000 0.857 36 V CB -0.421 31.429 31.823 0.045 0.000 1.099 36 V HN 0.090 8.227 8.190 -0.088 0.000 0.476 37 H N 5.309 124.429 119.070 0.084 0.000 2.543 37 H HA -0.223 4.367 4.556 0.056 0.000 0.286 37 H C -0.388 175.029 175.328 0.147 0.000 1.037 37 H CA 2.123 58.220 56.048 0.081 0.000 1.250 37 H CB 0.348 30.144 29.762 0.058 0.000 1.373 37 H HN 0.209 8.730 8.280 0.400 0.000 0.580 38 H N -4.630 114.516 119.070 0.127 0.000 3.159 38 H HA 0.026 4.614 4.556 0.053 0.000 0.313 38 H C -2.827 172.540 175.328 0.063 0.000 1.071 38 H CA -0.279 55.814 56.048 0.076 0.000 1.451 38 H CB 1.701 31.509 29.762 0.077 0.000 2.075 38 H HN -0.845 7.537 8.280 0.283 0.068 0.443 39 I N 5.403 125.871 120.570 -0.170 0.000 2.436 39 I HA 0.163 4.385 4.170 0.086 0.000 0.289 39 I C -2.710 173.324 176.117 -0.138 0.000 1.010 39 I CA -1.523 59.747 61.300 -0.050 0.000 1.098 39 I CB 2.616 40.585 38.000 -0.051 0.000 1.266 39 I HN 0.174 8.185 8.210 -0.331 0.000 0.434 40 K N 9.685 130.084 120.400 -0.002 0.000 2.575 40 K HA 0.368 4.652 4.320 -0.061 0.000 0.236 40 K C -2.435 174.166 176.600 0.003 0.000 0.976 40 K CA -1.648 54.640 56.287 0.002 0.000 0.985 40 K CB 1.451 34.033 32.500 0.137 0.000 1.198 40 K HN 0.976 9.141 8.250 0.076 0.131 0.464 41 V N 5.095 124.991 119.914 -0.029 0.000 2.732 41 V HA 0.630 4.899 4.120 -0.035 -0.169 0.310 41 V C -0.975 175.099 176.094 -0.033 0.000 1.053 41 V CA -2.545 59.730 62.300 -0.042 0.000 0.957 41 V CB 1.848 33.625 31.823 -0.077 0.000 1.018 41 V HN 0.343 8.507 8.190 -0.043 0.000 0.452 42 S N 5.854 121.532 115.700 -0.037 0.000 2.423 42 S HA 0.259 4.716 4.470 -0.021 0.000 0.213 42 S C -0.038 174.542 174.600 -0.034 0.000 1.131 42 S CA -0.650 57.536 58.200 -0.024 0.000 1.155 42 S CB 0.699 63.898 63.200 -0.002 0.000 1.202 42 S HN 0.012 8.294 8.310 -0.047 0.000 0.441 43 L N 4.799 125.994 121.223 -0.047 0.000 2.197 43 L HA -0.315 3.976 4.340 -0.081 0.000 0.215 43 L C 1.374 178.232 176.870 -0.020 0.000 1.095 43 L CA 2.742 57.551 54.840 -0.050 0.000 0.764 43 L CB -0.489 41.546 42.059 -0.040 0.000 0.897 43 L HN 0.475 8.678 8.230 -0.046 0.000 0.436 44 E N -1.987 118.207 120.200 -0.009 0.000 2.201 44 E HA -0.236 4.115 4.350 0.003 0.000 0.193 44 E C 0.847 177.450 176.600 0.005 0.000 0.957 44 E CA 1.779 58.179 56.400 0.001 0.000 0.858 44 E CB -0.794 28.907 29.700 0.002 0.000 0.816 44 E HN 0.261 8.572 8.360 -0.010 0.043 0.475 45 E N 1.234 121.438 120.200 0.006 0.000 2.516 45 E HA -0.162 4.196 4.350 0.014 0.000 0.199 45 E C 0.302 176.913 176.600 0.017 0.000 1.069 45 E CA 0.380 56.788 56.400 0.014 0.000 0.876 45 E CB -0.579 29.132 29.700 0.018 0.000 0.843 45 E HN -0.097 8.265 8.360 0.002 0.000 0.530 46 K N -4.332 116.073 120.400 0.008 0.000 3.069 46 K HA -0.361 3.959 4.320 0.000 0.000 0.267 46 K C -1.884 174.730 176.600 0.022 0.000 1.082 46 K CA 1.128 57.423 56.287 0.012 0.000 0.782 46 K CB -2.355 30.159 32.500 0.023 0.000 1.230 46 K HN -0.201 7.965 8.250 -0.000 0.083 0.488 47 N N -4.238 114.471 118.700 0.015 0.000 2.396 47 N HA 0.430 5.329 4.740 0.032 -0.140 0.275 47 N C -2.922 172.588 175.510 -0.000 0.000 1.218 47 N CA -0.090 52.977 53.050 0.028 0.000 0.812 47 N CB 4.852 43.382 38.487 0.072 0.000 1.592 47 N HN -0.730 7.712 8.380 0.003 -0.060 0.480 48 A N 2.016 124.829 122.820 -0.013 0.000 2.466 48 A HA 0.607 5.098 4.320 -0.021 -0.183 0.291 48 A C -1.830 175.743 177.584 -0.019 0.000 1.234 48 A CA -1.299 50.722 52.037 -0.026 0.000 0.752 48 A CB 2.445 21.415 19.000 -0.051 0.000 1.153 48 A HN 1.099 9.115 8.150 -0.014 0.125 0.458 49 T N 6.835 121.399 114.554 0.017 0.000 2.807 49 T HA 1.114 5.700 4.350 0.001 -0.236 0.279 49 T C -1.170 173.592 174.700 0.104 0.000 0.993 49 T CA -1.942 60.182 62.100 0.039 0.000 0.970 49 T CB 2.064 70.965 68.868 0.056 0.000 0.950 49 T HN 0.820 8.985 8.240 0.032 0.093 0.441 50 I N 3.520 124.164 120.570 0.123 0.000 3.467 50 I HA 1.037 5.517 4.170 0.302 -0.129 0.314 50 I C -3.289 172.991 176.117 0.272 0.000 1.177 50 I CA -2.719 58.706 61.300 0.209 0.000 0.943 50 I CB 4.870 42.948 38.000 0.130 0.000 1.338 50 I HN 1.116 9.276 8.210 0.090 0.104 0.482 51 I N -0.093 120.662 120.570 0.309 0.000 2.646 51 I HA 1.059 5.572 4.170 0.282 -0.175 0.299 51 I C -2.516 173.838 176.117 0.394 0.000 1.036 51 I CA -3.625 57.846 61.300 0.284 0.000 1.074 51 I CB 3.427 41.515 38.000 0.147 0.000 1.258 51 I HN 0.275 8.666 8.210 0.303 0.000 0.430 52 Y N 2.215 122.583 120.300 0.113 0.000 2.655 52 Y HA 0.977 5.978 4.550 0.220 -0.319 0.336 52 Y C -2.489 173.478 175.900 0.111 0.000 1.154 52 Y CA -3.073 55.112 58.100 0.141 0.000 1.055 52 Y CB 2.303 40.804 38.460 0.069 0.000 1.295 52 Y HN 1.302 9.218 8.280 -0.399 0.125 0.465 53 D N 1.504 121.994 120.400 0.151 0.000 2.352 53 D HA 0.471 5.068 4.640 -0.072 0.000 0.245 53 D C -0.887 175.444 176.300 0.051 0.000 1.224 53 D CA -2.384 51.640 54.000 0.041 0.000 0.879 53 D CB 2.009 42.895 40.800 0.143 0.000 1.057 53 D HN 0.101 8.641 8.370 0.284 0.000 0.491 54 P HA 0.175 4.952 4.420 0.166 -0.258 0.241 54 P C 0.542 177.861 177.300 0.031 0.000 1.191 54 P CA 0.942 64.054 63.100 0.020 0.000 0.771 54 P CB 0.519 32.175 31.700 -0.074 0.000 0.929 55 K N -2.300 118.107 120.400 0.011 0.000 2.103 55 K HA -0.134 4.191 4.320 0.009 0.000 0.204 55 K C 0.827 177.447 176.600 0.033 0.000 1.052 55 K CA 2.534 58.830 56.287 0.015 0.000 0.945 55 K CB -0.114 32.388 32.500 0.004 0.000 0.722 55 K HN -0.177 8.002 8.250 -0.006 0.068 0.443 56 L N -8.543 112.710 121.223 0.050 0.000 2.840 56 L HA 0.323 4.686 4.340 0.039 0.000 0.249 56 L C 0.369 177.279 176.870 0.067 0.000 1.119 56 L CA 0.342 55.212 54.840 0.050 0.000 0.930 56 L CB 1.706 43.792 42.059 0.046 0.000 1.295 56 L HN -0.728 7.537 8.230 0.059 0.000 0.534 57 Q N -1.723 118.141 119.800 0.106 0.000 2.892 57 Q HA 0.343 4.731 4.340 0.080 0.000 0.307 57 Q C -1.802 174.314 176.000 0.193 0.000 1.039 57 Q CA -1.557 54.323 55.803 0.128 0.000 0.792 57 Q CB 5.043 33.874 28.738 0.154 0.000 1.504 57 Q HN -0.089 8.149 8.270 0.118 0.103 0.487 58 T N -1.668 112.969 114.554 0.139 0.000 2.718 58 T HA 0.433 5.036 4.350 0.421 0.000 0.306 58 T C -1.840 172.761 174.700 -0.165 0.000 1.485 58 T CA -3.136 59.044 62.100 0.133 0.000 0.997 58 T CB 1.576 70.503 68.868 0.098 0.000 1.504 58 T HN 0.110 8.385 8.240 0.058 0.000 0.497 59 P HA -0.034 4.067 4.420 -0.530 0.000 0.242 59 P C -0.702 176.500 177.300 -0.164 0.000 1.198 59 P CA 1.401 64.312 63.100 -0.315 0.000 0.756 59 P CB -0.236 31.349 31.700 -0.190 0.000 0.911 60 K N -2.987 117.351 120.400 -0.104 0.000 2.284 60 K HA -0.078 4.206 4.320 -0.060 0.000 0.198 60 K C 1.547 178.107 176.600 -0.067 0.000 1.048 60 K CA 2.171 58.420 56.287 -0.064 0.000 0.987 60 K CB -0.906 31.575 32.500 -0.032 0.000 0.800 60 K HN -0.045 8.023 8.250 -0.090 0.128 0.486 61 T N 2.491 116.997 114.554 -0.080 0.000 3.035 61 T HA -0.084 4.384 4.350 -0.048 -0.146 0.259 61 T C 1.322 175.968 174.700 -0.090 0.000 1.078 61 T CA 3.606 65.666 62.100 -0.066 0.000 1.132 61 T CB 0.029 68.868 68.868 -0.047 0.000 0.900 61 T HN -0.348 7.835 8.240 -0.095 0.000 0.480 62 L N -0.158 120.976 121.223 -0.148 0.000 2.217 62 L HA -0.222 4.044 4.340 -0.123 0.000 0.211 62 L C 1.665 178.472 176.870 -0.106 0.000 1.107 62 L CA 3.485 58.231 54.840 -0.156 0.000 0.783 62 L CB -0.154 41.736 42.059 -0.283 0.000 0.919 62 L HN -0.750 7.342 8.230 -0.190 0.024 0.442 63 Q N -1.924 117.817 119.800 -0.097 0.000 2.354 63 Q HA -0.206 4.102 4.340 -0.053 0.000 0.203 63 Q C 1.708 177.684 176.000 -0.040 0.000 0.933 63 Q CA 2.633 58.400 55.803 -0.061 0.000 0.901 63 Q CB -0.101 28.601 28.738 -0.060 0.000 1.007 63 Q HN -0.293 7.775 8.270 -0.112 0.134 0.495 64 E N -0.433 119.740 120.200 -0.044 0.000 2.340 64 E HA -0.089 4.245 4.350 -0.027 0.000 0.194 64 E C 1.442 178.025 176.600 -0.029 0.000 0.996 64 E CA 1.667 58.047 56.400 -0.032 0.000 0.869 64 E CB 0.079 29.759 29.700 -0.033 0.000 0.835 64 E HN -0.287 7.861 8.360 -0.058 0.177 0.493 65 A N -0.176 122.624 122.820 -0.034 0.000 2.030 65 A HA -0.038 4.266 4.320 -0.027 0.000 0.215 65 A C 1.605 179.188 177.584 -0.001 0.000 1.164 65 A CA 2.581 54.601 52.037 -0.027 0.000 0.697 65 A CB -0.356 18.619 19.000 -0.041 0.000 0.827 65 A HN 0.562 8.455 8.150 -0.046 0.228 0.457 66 I N -2.054 118.519 120.570 0.005 0.000 2.703 66 I HA -0.305 3.928 4.170 0.104 0.000 0.259 66 I C 0.555 176.711 176.117 0.065 0.000 1.151 66 I CA 1.999 63.335 61.300 0.059 0.000 1.470 66 I CB 0.572 38.590 38.000 0.030 0.000 1.112 66 I HN -0.562 7.613 8.210 -0.018 0.024 0.437 67 D N -0.745 119.665 120.400 0.015 0.000 2.183 67 D HA -0.254 4.386 4.640 -0.001 0.000 0.203 67 D C 1.462 177.746 176.300 -0.027 0.000 0.969 67 D CA 3.248 57.244 54.000 -0.006 0.000 0.842 67 D CB 0.388 41.180 40.800 -0.014 0.000 0.957 67 D HN -0.516 7.756 8.370 -0.000 0.098 0.484 68 D N -1.184 119.203 120.400 -0.022 0.000 2.123 68 D HA -0.198 4.416 4.640 -0.042 0.000 0.200 68 D C 1.761 178.031 176.300 -0.050 0.000 0.976 68 D CA 2.403 56.382 54.000 -0.036 0.000 0.831 68 D CB 0.341 41.124 40.800 -0.029 0.000 0.974 68 D HN -0.354 7.801 8.370 -0.013 0.207 0.469 69 M N -1.904 117.689 119.600 -0.012 0.000 2.080 69 M HA -0.222 4.245 4.480 -0.022 0.000 0.260 69 M C 1.338 177.477 176.300 -0.269 0.000 1.068 69 M CA 0.723 56.019 55.300 -0.007 0.000 1.109 69 M CB 0.582 33.337 32.600 0.258 0.000 1.342 69 M HN -0.630 7.673 8.290 0.023 0.000 0.405 70 G N -1.844 106.761 108.800 -0.326 0.000 2.629 70 G HA2 -0.244 3.542 3.960 -0.290 0.000 0.154 70 G HA3 -0.244 3.359 3.960 -0.595 0.000 0.154 70 G C -1.159 173.212 174.900 -0.882 0.000 1.077 70 G CA -0.380 44.397 45.100 -0.538 0.000 0.831 70 G HN -0.542 7.684 8.290 -0.106 0.000 0.495 71 F N -0.512 119.434 119.950 -0.007 0.000 2.561 71 F HA 0.152 4.683 4.527 0.007 0.000 0.313 71 F C -1.143 174.655 175.800 -0.003 0.000 1.126 71 F CA -1.485 56.515 58.000 -0.000 0.000 0.918 71 F CB 2.793 41.792 39.000 -0.001 0.000 1.199 71 F HN -0.743 7.552 8.300 -0.008 0.000 0.444 72 D N 2.840 123.339 120.400 0.165 0.000 2.554 72 D HA -0.186 4.491 4.640 0.061 0.000 0.251 72 D C -0.785 175.570 176.300 0.093 0.000 1.213 72 D CA 1.720 55.777 54.000 0.094 0.000 0.900 72 D CB 0.720 41.568 40.800 0.079 0.000 1.135 72 D HN 0.274 8.749 8.370 0.175 0.000 0.522 73 A N 3.378 126.237 122.820 0.065 0.000 2.288 73 A HA 0.704 5.243 4.320 0.048 -0.190 0.320 73 A C -0.411 177.190 177.584 0.027 0.000 1.217 73 A CA -1.440 50.624 52.037 0.044 0.000 0.840 73 A CB 2.418 21.438 19.000 0.032 0.000 1.179 73 A HN -0.017 8.164 8.150 0.052 0.000 0.504 74 V N 5.901 125.832 119.914 0.029 0.000 2.383 74 V HA 0.376 4.512 4.120 0.026 0.000 0.261 74 V C -1.014 175.097 176.094 0.028 0.000 0.987 74 V CA -1.463 60.858 62.300 0.036 0.000 0.853 74 V CB 1.674 33.532 31.823 0.058 0.000 1.095 74 V HN 0.884 8.977 8.190 0.032 0.115 0.461 75 I N 0.909 121.464 120.570 -0.026 0.000 2.775 75 I HA 0.093 4.319 4.170 -0.212 -0.182 0.290 75 I C 0.178 176.270 176.117 -0.042 0.000 1.203 75 I CA 0.530 61.764 61.300 -0.109 0.000 1.433 75 I CB 0.443 38.382 38.000 -0.102 0.000 1.354 75 I HN 0.004 8.200 8.210 -0.024 0.000 0.579 76 H N 2.198 121.273 119.070 0.009 0.000 2.674 76 H HA 0.490 5.196 4.556 0.010 -0.144 0.235 76 H C -1.477 173.861 175.328 0.017 0.000 1.330 76 H CA -1.772 54.283 56.048 0.012 0.000 1.052 76 H CB -0.220 29.549 29.762 0.011 0.000 1.954 76 H HN -0.033 7.823 8.280 -0.707 0.000 0.566 77 N N 0.655 119.362 118.700 0.012 0.000 2.638 77 N HA 0.193 5.011 4.740 0.129 0.000 0.220 77 N C -0.300 175.245 175.510 0.060 0.000 1.031 77 N CA 0.641 53.723 53.050 0.053 0.000 1.062 77 N CB -0.668 37.812 38.487 -0.010 0.000 1.406 77 N HN 0.290 8.641 8.380 -0.048 0.000 0.495 78 P HA -0.033 4.415 4.420 0.046 0.000 0.224 78 P C -1.171 176.152 177.300 0.037 0.000 1.157 78 P CA 1.222 64.346 63.100 0.041 0.000 0.799 78 P CB 0.018 31.739 31.700 0.036 0.000 0.809 79 D N 0.000 120.423 120.400 0.038 0.000 6.856 79 D HA 0.000 4.660 4.640 0.033 0.000 0.175 79 D CA 0.000 54.023 54.000 0.038 0.000 0.868 79 D CB 0.000 40.817 40.800 0.028 0.000 0.688 79 D HN 0.000 8.370 8.370 0.036 0.022 0.683