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 2row_1_A DATA FIRST_RESID 1 DATA SEQUENCE ESKKEPEFPV EPVGEKSNYI CHKGHEFIPT LYHFPTNCEA CMKPLWHMFK DATA SEQUENCE PPPALECRRC HIKCHKDHMD KKEEIIAPCK VYYD 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 E HA 0.000 4.350 4.350 0.000 0.000 0.291 1 E C 0.000 176.600 176.600 -0.000 0.000 1.382 1 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 1 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 2 S N 1.678 117.377 115.700 -0.001 0.000 2.488 2 S HA 0.294 4.764 4.470 -0.001 0.000 0.310 2 S C -0.306 174.294 174.600 -0.000 0.000 1.093 2 S CA -0.267 57.932 58.200 -0.001 0.000 1.129 2 S CB 0.078 63.276 63.200 -0.003 0.000 0.989 2 S HN 0.007 8.316 8.310 -0.001 0.000 0.479 3 K N 2.591 122.991 120.400 0.001 0.000 2.826 3 K HA 0.154 4.474 4.320 0.001 0.000 0.206 3 K C -1.277 175.325 176.600 0.002 0.000 1.116 3 K CA -0.083 56.205 56.287 0.001 0.000 1.045 3 K CB 0.839 33.340 32.500 0.002 0.000 0.758 3 K HN 0.346 8.596 8.250 0.001 0.000 0.465 4 K N 0.752 121.154 120.400 0.002 0.000 2.705 4 K HA 0.209 4.531 4.320 0.004 0.000 0.238 4 K C -0.723 175.879 176.600 0.003 0.000 0.996 4 K CA -0.249 56.040 56.287 0.004 0.000 1.007 4 K CB 0.960 33.462 32.500 0.004 0.000 1.206 4 K HN -0.512 7.739 8.250 0.001 0.000 0.488 5 E N 5.069 125.272 120.200 0.005 0.000 2.344 5 E HA 0.195 4.547 4.350 0.003 0.000 0.270 5 E C -1.244 175.362 176.600 0.010 0.000 1.021 5 E CA -1.152 55.252 56.400 0.007 0.000 0.887 5 E CB -0.439 29.267 29.700 0.010 0.000 0.997 5 E HN 0.095 8.458 8.360 0.006 0.000 0.429 6 P HA 0.119 4.545 4.420 0.010 0.000 0.307 6 P C -1.365 175.953 177.300 0.030 0.000 1.306 6 P CA -0.724 62.383 63.100 0.011 0.000 0.742 6 P CB 0.608 32.304 31.700 -0.006 0.000 1.349 7 E N -1.422 118.803 120.200 0.041 0.000 3.388 7 E HA 0.050 4.442 4.350 0.070 0.000 0.214 7 E C -1.939 174.752 176.600 0.150 0.000 1.040 7 E CA -0.361 56.081 56.400 0.071 0.000 1.327 7 E CB 0.039 29.765 29.700 0.044 0.000 1.243 7 E HN -0.042 8.335 8.360 0.028 0.000 0.444 8 F N 0.629 120.541 119.950 -0.062 0.000 2.563 8 F HA -0.157 4.320 4.527 -0.083 0.000 0.351 8 F C -2.030 173.734 175.800 -0.060 0.000 1.086 8 F CA -0.639 57.305 58.000 -0.093 0.000 1.174 8 F CB -0.340 38.559 39.000 -0.168 0.000 1.590 8 F HN -0.297 8.016 8.300 0.116 0.057 0.808 9 P HA 0.077 4.513 4.420 0.027 0.000 0.279 9 P C -1.957 175.319 177.300 -0.040 0.000 1.282 9 P CA -0.452 62.626 63.100 -0.036 0.000 0.788 9 P CB 1.173 32.843 31.700 -0.049 0.000 1.139 10 V N -1.405 118.527 119.914 0.031 0.000 2.567 10 V HA 0.137 4.278 4.120 0.034 0.000 0.298 10 V C -0.984 175.105 176.094 -0.008 0.000 1.047 10 V CA -0.217 62.116 62.300 0.053 0.000 0.880 10 V CB 1.752 33.680 31.823 0.175 0.000 1.009 10 V HN -0.104 8.103 8.190 0.029 0.000 0.429 11 E N 8.320 128.501 120.200 -0.032 0.000 2.014 11 E HA 0.292 4.624 4.350 -0.031 0.000 0.275 11 E C -1.527 175.036 176.600 -0.062 0.000 0.997 11 E CA -2.425 53.951 56.400 -0.040 0.000 0.804 11 E CB -0.278 29.401 29.700 -0.035 0.000 1.090 11 E HN 0.104 8.444 8.360 -0.033 0.000 0.401 12 P HA -0.015 4.323 4.420 -0.137 0.000 0.296 12 P C -0.782 176.481 177.300 -0.063 0.000 1.295 12 P CA -0.919 62.124 63.100 -0.096 0.000 0.754 12 P CB 0.996 32.642 31.700 -0.090 0.000 1.311 13 V N -0.409 119.468 119.914 -0.061 0.000 2.458 13 V HA -0.159 3.933 4.120 -0.046 0.000 0.287 13 V C -0.014 176.067 176.094 -0.021 0.000 1.009 13 V CA 0.586 62.861 62.300 -0.043 0.000 1.091 13 V CB 0.462 32.258 31.823 -0.045 0.000 0.960 13 V HN 0.296 8.442 8.190 -0.075 0.000 0.476 14 G N 7.073 115.862 108.800 -0.017 0.000 2.683 14 G HA2 -0.024 3.941 3.960 0.008 0.000 0.213 14 G HA3 -0.024 3.934 3.960 -0.004 0.000 0.213 14 G C 1.188 176.085 174.900 -0.004 0.000 1.142 14 G CA 0.826 45.924 45.100 -0.003 0.000 0.793 14 G HN 0.466 8.742 8.290 -0.023 0.000 0.534 15 E N -0.313 119.879 120.200 -0.013 0.000 2.033 15 E HA -0.144 4.200 4.350 -0.011 0.000 0.199 15 E C 0.646 177.236 176.600 -0.018 0.000 1.011 15 E CA 1.676 58.067 56.400 -0.015 0.000 0.815 15 E CB 0.324 30.012 29.700 -0.020 0.000 0.755 15 E HN -0.043 8.274 8.360 -0.018 0.032 0.451 16 K N -1.685 118.699 120.400 -0.026 0.000 2.756 16 K HA 0.153 4.449 4.320 -0.040 0.000 0.218 16 K C -1.375 175.194 176.600 -0.053 0.000 1.057 16 K CA -0.457 55.805 56.287 -0.042 0.000 1.056 16 K CB 0.046 32.516 32.500 -0.050 0.000 1.235 16 K HN -0.280 7.954 8.250 -0.026 0.000 0.547 17 S N 5.143 120.821 115.700 -0.036 0.000 2.592 17 S HA 0.170 4.628 4.470 -0.019 0.000 0.305 17 S C -1.018 173.487 174.600 -0.158 0.000 1.118 17 S CA -0.575 57.617 58.200 -0.013 0.000 1.075 17 S CB 0.331 63.584 63.200 0.090 0.000 1.107 17 S HN 0.239 8.541 8.310 -0.014 0.000 0.503 18 N N 4.585 123.137 118.700 -0.247 0.000 2.347 18 N HA -0.010 4.152 4.740 -0.963 0.000 0.253 18 N C -1.671 173.607 175.510 -0.387 0.000 1.274 18 N CA 0.199 52.930 53.050 -0.532 0.000 0.941 18 N CB 1.985 40.309 38.487 -0.271 0.000 1.200 18 N HN -0.166 8.131 8.380 -0.138 0.000 0.514 19 Y N -5.063 115.250 120.300 0.023 0.000 2.331 19 Y HA 0.425 5.155 4.550 0.041 -0.155 0.326 19 Y C -0.113 175.811 175.900 0.041 0.000 1.020 19 Y CA -2.327 55.789 58.100 0.027 0.000 1.136 19 Y CB 1.107 39.568 38.460 0.001 0.000 1.157 19 Y HN 0.123 8.078 8.280 -0.541 0.000 0.444 20 I N 4.808 125.503 120.570 0.209 0.000 2.406 20 I HA -0.029 4.229 4.170 0.147 0.000 0.293 20 I C -0.524 175.694 176.117 0.170 0.000 1.101 20 I CA -0.103 61.322 61.300 0.208 0.000 1.334 20 I CB -0.388 37.804 38.000 0.320 0.000 1.421 20 I HN 0.940 9.188 8.210 0.240 0.106 0.513 21 C N 8.659 128.041 119.300 0.136 0.000 2.593 21 C HA 0.119 4.691 4.460 0.019 -0.101 0.409 21 C C -0.835 174.284 174.990 0.215 0.000 1.304 21 C CA -0.941 58.136 59.018 0.098 0.000 2.007 21 C CB -0.095 27.694 27.740 0.082 0.000 2.614 21 C HN 0.124 8.432 8.230 0.130 0.000 0.585 22 H N 4.888 123.950 119.070 -0.014 0.000 2.905 22 H HA 0.162 4.782 4.556 0.107 0.000 0.280 22 H C -0.495 174.847 175.328 0.022 0.000 1.445 22 H CA -0.765 55.330 56.048 0.077 0.000 1.165 22 H CB 4.139 34.071 29.762 0.283 0.000 1.857 22 H HN 0.585 8.884 8.280 0.032 0.000 0.567 23 K N 2.527 122.774 120.400 -0.255 0.000 2.161 23 K HA -0.291 3.951 4.320 -0.130 0.000 0.260 23 K C 0.539 177.095 176.600 -0.073 0.000 1.158 23 K CA 1.095 57.286 56.287 -0.160 0.000 1.172 23 K CB -2.390 29.995 32.500 -0.191 0.000 0.917 23 K HN 0.524 8.251 8.250 -0.871 0.000 0.410 24 G N 3.175 111.919 108.800 -0.094 0.000 2.180 24 G HA2 -0.527 3.277 3.960 -0.260 0.000 0.263 24 G HA3 -0.527 3.391 3.960 -0.070 0.000 0.263 24 G C -1.520 173.240 174.900 -0.234 0.000 0.989 24 G CA 0.714 45.715 45.100 -0.165 0.000 0.692 24 G HN 0.327 8.563 8.290 -0.090 0.000 0.526 25 H N -0.927 117.983 119.070 -0.266 0.000 2.600 25 H HA 0.190 4.504 4.556 -0.404 0.000 0.357 25 H C -2.599 172.331 175.328 -0.663 0.000 1.106 25 H CA -1.112 54.639 56.048 -0.494 0.000 1.193 25 H CB 3.300 32.696 29.762 -0.610 0.000 1.594 25 H HN -0.391 7.637 8.280 -0.071 0.209 0.526 26 E N 5.482 125.404 120.200 -0.463 0.000 2.916 26 E HA 0.446 4.831 4.350 -0.283 -0.204 0.217 26 E C -0.864 175.558 176.600 -0.297 0.000 1.100 26 E CA -1.548 54.651 56.400 -0.336 0.000 0.891 26 E CB 0.789 30.378 29.700 -0.185 0.000 1.311 26 E HN 0.619 8.801 8.360 -0.297 0.000 0.421 27 F N 1.321 121.276 119.950 0.008 0.000 2.485 27 F HA 0.002 4.628 4.527 -0.054 -0.132 0.327 27 F C -0.113 175.727 175.800 0.066 0.000 1.203 27 F CA 0.074 58.065 58.000 -0.015 0.000 1.295 27 F CB 0.873 39.846 39.000 -0.045 0.000 1.191 27 F HN 0.124 7.857 8.300 -0.945 0.000 0.588 28 I N -2.073 118.654 120.570 0.262 0.000 2.533 28 I HA 0.470 4.895 4.170 0.220 -0.124 0.290 28 I C -2.132 174.064 176.117 0.133 0.000 1.056 28 I CA -4.356 57.064 61.300 0.200 0.000 1.057 28 I CB 2.937 41.048 38.000 0.185 0.000 1.240 28 I HN 0.810 9.153 8.210 0.272 0.031 0.423 29 P HA 0.252 4.793 4.420 0.035 -0.100 0.269 29 P C -0.919 176.379 177.300 -0.003 0.000 1.252 29 P CA -0.384 62.736 63.100 0.033 0.000 0.780 29 P CB -0.757 30.950 31.700 0.011 0.000 0.829 30 T N 3.333 117.871 114.554 -0.028 0.000 2.802 30 T HA 0.227 4.507 4.350 -0.116 0.000 0.311 30 T C -2.122 172.488 174.700 -0.151 0.000 1.405 30 T CA -1.779 60.251 62.100 -0.116 0.000 1.016 30 T CB 2.900 71.664 68.868 -0.173 0.000 1.352 30 T HN 0.747 8.987 8.240 -0.001 0.000 0.498 31 L N -0.169 120.900 121.223 -0.257 0.000 2.322 31 L HA 0.283 4.574 4.340 -0.082 0.000 0.269 31 L C -0.722 175.915 176.870 -0.388 0.000 1.012 31 L CA -1.195 53.511 54.840 -0.223 0.000 0.815 31 L CB 1.960 43.882 42.059 -0.229 0.000 1.295 31 L HN 0.023 8.077 8.230 -0.293 0.000 0.438 32 Y N 0.019 120.286 120.300 -0.056 0.000 2.445 32 Y HA 0.237 4.712 4.550 -0.126 0.000 0.332 32 Y C -0.639 175.248 175.900 -0.022 0.000 1.037 32 Y CA -0.759 57.317 58.100 -0.039 0.000 1.296 32 Y CB 1.079 39.602 38.460 0.104 0.000 1.099 32 Y HN 0.551 8.892 8.280 0.102 0.000 0.496 33 H N 2.787 121.700 119.070 -0.262 0.000 2.521 33 H HA -0.144 4.615 4.556 0.005 -0.200 0.286 33 H C -0.301 174.896 175.328 -0.217 0.000 1.034 33 H CA 1.147 57.028 56.048 -0.278 0.000 1.278 33 H CB 0.613 30.092 29.762 -0.472 0.000 1.386 33 H HN 0.206 8.207 8.280 -0.466 0.000 0.567 34 F N -4.365 115.789 119.950 0.339 0.000 2.411 34 F HA 0.246 4.767 4.527 -0.011 0.000 0.324 34 F C -2.005 173.742 175.800 -0.089 0.000 1.086 34 F CA -3.883 54.170 58.000 0.088 0.000 1.028 34 F CB -0.665 38.398 39.000 0.105 0.000 1.284 34 F HN -0.623 7.439 8.300 -0.301 0.058 0.501 35 P HA -0.040 3.398 4.420 -1.635 0.000 0.263 35 P C -1.811 175.383 177.300 -0.177 0.000 1.276 35 P CA 0.495 63.191 63.100 -0.674 0.000 0.986 35 P CB -0.697 30.631 31.700 -0.620 0.000 1.105 36 T N 6.802 121.393 114.554 0.062 0.000 2.823 36 T HA 0.170 4.443 4.350 -0.128 0.000 0.279 36 T C -1.686 173.071 174.700 0.095 0.000 0.998 36 T CA -0.740 61.343 62.100 -0.027 0.000 0.994 36 T CB 3.094 71.808 68.868 -0.258 0.000 0.960 36 T HN -0.067 8.364 8.240 0.319 0.000 0.448 37 N N 4.898 123.602 118.700 0.006 0.000 2.421 37 N HA 0.183 4.975 4.740 0.086 0.000 0.285 37 N C -0.995 174.507 175.510 -0.013 0.000 1.027 37 N CA 0.030 53.100 53.050 0.035 0.000 0.918 37 N CB 1.902 40.411 38.487 0.036 0.000 1.152 37 N HN 0.182 8.530 8.380 -0.053 0.000 0.485 38 C N 4.882 124.164 119.300 -0.030 0.000 2.605 38 C HA 0.171 4.804 4.460 -0.092 -0.228 0.404 38 C C 0.818 175.827 174.990 0.033 0.000 1.284 38 C CA -0.499 58.484 59.018 -0.058 0.000 2.199 38 C CB 1.234 28.887 27.740 -0.144 0.000 2.647 38 C HN -0.128 8.098 8.230 -0.007 0.000 0.604 39 E N 5.707 125.938 120.200 0.051 0.000 2.190 39 E HA -0.127 4.269 4.350 0.077 0.000 0.191 39 E C 0.980 177.625 176.600 0.075 0.000 0.978 39 E CA 1.539 57.989 56.400 0.083 0.000 0.839 39 E CB 0.364 30.142 29.700 0.131 0.000 0.787 39 E HN 0.259 8.641 8.360 0.037 0.000 0.473 40 A N -0.164 122.688 122.820 0.053 0.000 1.836 40 A HA -0.272 4.037 4.320 -0.018 0.000 0.212 40 A C 0.703 178.273 177.584 -0.024 0.000 1.243 40 A CA 1.394 53.404 52.037 -0.044 0.000 0.620 40 A CB -0.305 18.514 19.000 -0.301 0.000 0.889 40 A HN -0.289 7.905 8.150 0.072 0.000 0.463 41 C N -3.013 116.294 119.300 0.013 0.000 2.757 41 C HA 0.174 4.645 4.460 0.018 0.000 0.303 41 C C 0.632 175.685 174.990 0.105 0.000 1.745 41 C CA -1.117 57.944 59.018 0.071 0.000 2.052 41 C CB 0.925 28.751 27.740 0.143 0.000 1.970 41 C HN 0.065 8.324 8.230 0.049 0.000 0.586 42 M N 0.276 119.933 119.600 0.095 0.000 3.136 42 M HA 0.202 4.730 4.480 0.080 0.000 0.240 42 M C -1.081 175.273 176.300 0.091 0.000 1.138 42 M CA -0.254 55.095 55.300 0.081 0.000 0.866 42 M CB -1.366 31.267 32.600 0.055 0.000 1.340 42 M HN 0.026 8.367 8.290 0.085 0.000 0.539 43 K N 1.909 122.385 120.400 0.127 0.000 2.443 43 K HA 0.581 4.950 4.320 0.082 0.000 0.251 43 K C -2.604 174.062 176.600 0.109 0.000 0.972 43 K CA -3.085 53.270 56.287 0.115 0.000 0.833 43 K CB 2.591 35.171 32.500 0.132 0.000 1.317 43 K HN -0.170 8.124 8.250 0.162 0.053 0.441 44 P HA -0.032 4.521 4.420 0.222 0.000 0.276 44 P C -1.507 175.754 177.300 -0.065 0.000 1.230 44 P CA -0.152 63.008 63.100 0.100 0.000 0.776 44 P CB 0.578 32.347 31.700 0.116 0.000 0.888 45 L N 4.753 126.023 121.223 0.078 0.000 2.324 45 L HA 0.290 4.543 4.340 -0.144 0.000 0.274 45 L C -1.850 175.177 176.870 0.262 0.000 1.012 45 L CA -0.447 54.381 54.840 -0.019 0.000 0.859 45 L CB 1.278 43.255 42.059 -0.137 0.000 1.224 45 L HN 0.606 8.931 8.230 0.295 0.083 0.429 46 W N 2.005 123.325 121.300 0.034 0.000 3.083 46 W HA 0.280 5.144 4.660 0.157 -0.109 0.393 46 W C -2.631 173.963 176.519 0.127 0.000 0.791 46 W CA -0.582 56.826 57.345 0.106 0.000 0.933 46 W CB 1.108 30.630 29.460 0.103 0.000 1.460 46 W HN -0.380 7.627 8.180 -0.289 0.000 0.542 47 H N -1.019 118.369 119.070 0.530 0.000 3.057 47 H HA 0.161 4.878 4.556 0.268 0.000 0.295 47 H C -0.314 175.263 175.328 0.414 0.000 1.131 47 H CA 0.497 56.757 56.048 0.353 0.000 1.560 47 H CB 3.665 33.518 29.762 0.151 0.000 2.108 47 H HN -0.052 8.704 8.280 0.793 0.000 0.487 48 M N 2.812 122.801 119.600 0.648 0.000 2.248 48 M HA -0.050 4.452 4.480 0.037 0.000 0.265 48 M C 0.997 177.300 176.300 0.005 0.000 1.079 48 M CA 2.516 57.961 55.300 0.242 0.000 1.150 48 M CB 0.119 32.893 32.600 0.290 0.000 1.366 48 M HN 0.423 9.239 8.290 0.877 0.000 0.433 49 F N -0.725 119.212 119.950 -0.022 0.000 2.085 49 F HA -0.068 4.400 4.527 -0.098 0.000 0.284 49 F C 0.408 176.114 175.800 -0.157 0.000 1.127 49 F CA 2.372 60.294 58.000 -0.131 0.000 1.164 49 F CB 0.056 38.960 39.000 -0.160 0.000 1.035 49 F HN -0.608 8.091 8.300 0.665 0.000 0.481 50 K N -1.220 119.090 120.400 -0.150 0.000 2.419 50 K HA 0.336 4.664 4.320 0.014 0.000 0.244 50 K C -2.304 174.253 176.600 -0.072 0.000 1.045 50 K CA -3.015 53.199 56.287 -0.122 0.000 1.004 50 K CB -0.224 32.185 32.500 -0.152 0.000 1.376 50 K HN -0.296 7.657 8.250 -0.496 0.000 0.460 51 P HA 0.194 4.831 4.420 0.362 0.000 0.271 51 P C -2.116 175.255 177.300 0.119 0.000 1.233 51 P CA -1.467 61.763 63.100 0.217 0.000 0.764 51 P CB -0.203 31.588 31.700 0.152 0.000 0.825 52 P HA 0.130 4.587 4.420 0.062 0.000 0.274 52 P C -1.705 175.628 177.300 0.054 0.000 1.231 52 P CA -2.160 60.992 63.100 0.087 0.000 0.790 52 P CB -0.619 31.140 31.700 0.098 0.000 0.951 53 P HA -0.105 4.313 4.420 -0.004 0.000 0.263 53 P C -1.766 175.547 177.300 0.022 0.000 1.345 53 P CA -0.012 63.093 63.100 0.009 0.000 1.119 53 P CB -1.399 30.298 31.700 -0.004 0.000 1.363 54 A N 4.978 127.821 122.820 0.039 0.000 2.310 54 A HA 0.240 4.578 4.320 0.030 0.000 0.299 54 A C -2.042 175.578 177.584 0.060 0.000 1.147 54 A CA -1.411 50.662 52.037 0.060 0.000 0.818 54 A CB 2.329 21.420 19.000 0.151 0.000 1.096 54 A HN 0.333 8.503 8.150 0.033 0.000 0.495 55 L N 2.557 123.802 121.223 0.037 0.000 2.276 55 L HA 0.611 5.250 4.340 0.093 -0.242 0.286 55 L C -0.232 176.719 176.870 0.136 0.000 1.024 55 L CA -1.381 53.498 54.840 0.064 0.000 0.826 55 L CB 0.540 42.574 42.059 -0.041 0.000 1.211 55 L HN 0.626 8.712 8.230 -0.005 0.141 0.422 56 E N 4.284 124.605 120.200 0.201 0.000 2.216 56 E HA 0.430 5.056 4.350 0.231 -0.138 0.279 56 E C -1.195 175.538 176.600 0.222 0.000 0.997 56 E CA -2.111 54.433 56.400 0.240 0.000 0.817 56 E CB 3.351 33.228 29.700 0.296 0.000 1.096 56 E HN 0.724 9.097 8.360 0.174 0.091 0.393 57 C N 6.251 125.666 119.300 0.192 0.000 2.514 57 C HA 0.088 4.566 4.460 0.030 0.000 0.392 57 C C 0.477 175.556 174.990 0.147 0.000 1.294 57 C CA -1.058 58.017 59.018 0.094 0.000 1.957 57 C CB 0.460 28.206 27.740 0.010 0.000 2.541 57 C HN 0.415 8.702 8.230 0.197 0.061 0.569 58 R N 6.675 127.221 120.500 0.077 0.000 2.752 58 R HA 0.087 4.538 4.340 0.185 0.000 0.279 58 R C -0.796 175.537 176.300 0.054 0.000 1.212 58 R CA 0.386 56.540 56.100 0.090 0.000 1.169 58 R CB -0.804 29.490 30.300 -0.010 0.000 1.286 58 R HN -0.137 8.137 8.270 0.007 0.000 0.564 59 R N -1.968 118.555 120.500 0.037 0.000 4.480 59 R HA 0.169 4.479 4.340 -0.051 0.000 0.131 59 R C 0.509 176.686 176.300 -0.206 0.000 1.015 59 R CA 0.820 56.895 56.100 -0.041 0.000 0.941 59 R CB 1.482 31.800 30.300 0.031 0.000 1.426 59 R HN -0.591 7.620 8.270 0.082 0.109 0.435 60 C N -2.325 116.941 119.300 -0.057 0.000 2.618 60 C HA 0.245 4.595 4.460 -0.183 0.000 0.264 60 C C -0.603 174.361 174.990 -0.043 0.000 1.334 60 C CA -1.472 57.499 59.018 -0.078 0.000 1.731 60 C CB 0.294 28.090 27.740 0.092 0.000 1.852 60 C HN -0.204 8.079 8.230 0.087 0.000 0.566 61 H N -0.431 118.708 119.070 0.115 0.000 3.194 61 H HA -0.352 4.437 4.556 0.110 -0.167 0.347 61 H C -1.261 174.129 175.328 0.103 0.000 1.106 61 H CA -0.463 55.648 56.048 0.105 0.000 1.110 61 H CB -2.169 27.646 29.762 0.089 0.000 1.586 61 H HN 0.072 8.342 8.280 0.082 0.059 0.391 62 I N -7.127 113.576 120.570 0.222 0.000 3.516 62 I HA 0.430 4.676 4.170 0.126 0.000 0.307 62 I C -2.331 173.868 176.117 0.137 0.000 1.157 62 I CA -1.980 59.413 61.300 0.156 0.000 0.983 62 I CB 4.127 42.228 38.000 0.168 0.000 1.351 62 I HN -0.843 7.578 8.210 0.227 -0.075 0.484 63 K N -2.234 118.216 120.400 0.083 0.000 2.527 63 K HA 0.763 5.294 4.320 0.121 -0.138 0.260 63 K C -1.557 175.035 176.600 -0.013 0.000 0.937 63 K CA -0.614 55.711 56.287 0.064 0.000 0.826 63 K CB 3.787 36.303 32.500 0.027 0.000 1.359 63 K HN 0.327 8.619 8.250 0.069 0.000 0.434 64 C N -0.609 118.657 119.300 -0.057 0.000 2.832 64 C HA 0.326 4.704 4.460 -0.137 0.000 0.383 64 C C -1.168 173.771 174.990 -0.085 0.000 1.046 64 C CA -1.706 57.260 59.018 -0.087 0.000 1.242 64 C CB 3.047 30.727 27.740 -0.099 0.000 1.693 64 C HN 0.801 8.910 8.230 -0.017 0.111 0.497 65 H N 4.968 123.988 119.070 -0.083 0.000 3.173 65 H HA -0.307 4.196 4.556 -0.088 0.000 0.311 65 H C 0.712 175.928 175.328 -0.187 0.000 0.972 65 H CA 0.856 56.802 56.048 -0.169 0.000 1.384 65 H CB -0.361 29.215 29.762 -0.309 0.000 1.349 65 H HN 0.716 8.503 8.280 -0.822 0.000 0.582 66 K N 4.319 124.718 120.400 -0.003 0.000 2.160 66 K HA -0.454 3.825 4.320 -0.067 0.000 0.206 66 K C 1.359 177.919 176.600 -0.067 0.000 1.047 66 K CA 3.433 59.693 56.287 -0.044 0.000 0.930 66 K CB -0.152 32.333 32.500 -0.025 0.000 0.720 66 K HN 0.774 8.923 8.250 0.019 0.112 0.450 67 D N -1.416 118.924 120.400 -0.100 0.000 2.116 67 D HA -0.350 4.229 4.640 -0.102 0.000 0.193 67 D C 2.460 178.684 176.300 -0.127 0.000 0.998 67 D CA 3.706 57.614 54.000 -0.153 0.000 0.836 67 D CB -0.666 39.974 40.800 -0.268 0.000 0.951 67 D HN 0.329 8.624 8.370 -0.074 0.030 0.449 68 H N -1.048 117.976 119.070 -0.075 0.000 2.289 68 H HA -0.275 4.231 4.556 -0.084 0.000 0.296 68 H C 2.396 177.659 175.328 -0.107 0.000 1.091 68 H CA 3.087 59.085 56.048 -0.084 0.000 1.274 68 H CB -0.460 29.268 29.762 -0.056 0.000 1.364 68 H HN -0.307 7.691 8.280 -0.323 0.089 0.490 69 M N -1.059 118.521 119.600 -0.033 0.000 2.086 69 M HA -0.296 4.088 4.480 -0.159 0.000 0.261 69 M C 1.417 177.687 176.300 -0.050 0.000 1.067 69 M CA 2.025 57.257 55.300 -0.114 0.000 1.116 69 M CB -0.798 31.700 32.600 -0.169 0.000 1.348 69 M HN -0.491 7.768 8.290 -0.052 0.000 0.407 70 D N -2.072 118.305 120.400 -0.038 0.000 2.218 70 D HA -0.186 4.444 4.640 -0.017 0.000 0.204 70 D C 2.035 178.329 176.300 -0.010 0.000 0.976 70 D CA 2.421 56.407 54.000 -0.023 0.000 0.853 70 D CB 0.388 41.169 40.800 -0.031 0.000 0.939 70 D HN -0.341 8.000 8.370 -0.049 0.000 0.481 71 K N -4.219 116.179 120.400 -0.003 0.000 2.356 71 K HA -0.003 4.320 4.320 0.004 0.000 0.195 71 K C -0.207 176.411 176.600 0.029 0.000 1.037 71 K CA -0.191 56.102 56.287 0.011 0.000 1.014 71 K CB 1.162 33.669 32.500 0.013 0.000 0.815 71 K HN -0.282 7.834 8.250 -0.006 0.130 0.507 72 K N -2.595 117.825 120.400 0.033 0.000 4.326 72 K HA -0.362 3.991 4.320 0.055 0.000 0.299 72 K C -1.721 174.916 176.600 0.061 0.000 1.005 72 K CA 0.592 56.913 56.287 0.055 0.000 0.935 72 K CB -2.503 30.036 32.500 0.065 0.000 1.551 72 K HN 0.120 8.174 8.250 0.020 0.208 0.438 73 E N 1.506 121.738 120.200 0.053 0.000 2.156 73 E HA 0.232 4.599 4.350 0.029 0.000 0.279 73 E C 0.868 177.484 176.600 0.026 0.000 0.965 73 E CA -0.992 55.422 56.400 0.022 0.000 0.789 73 E CB 1.405 31.091 29.700 -0.024 0.000 1.098 73 E HN -0.473 7.918 8.360 0.051 0.000 0.397 74 E N 5.833 126.051 120.200 0.030 0.000 2.267 74 E HA -0.363 4.029 4.350 0.071 0.000 0.197 74 E C 0.575 177.188 176.600 0.021 0.000 0.998 74 E CA 2.505 58.929 56.400 0.040 0.000 0.830 74 E CB -0.530 29.186 29.700 0.027 0.000 0.751 74 E HN 0.686 9.060 8.360 0.024 0.000 0.491 75 I N -6.558 113.995 120.570 -0.027 0.000 2.300 75 I HA -0.320 3.833 4.170 -0.027 0.000 0.252 75 I C 0.288 176.390 176.117 -0.026 0.000 1.119 75 I CA 1.456 62.722 61.300 -0.056 0.000 1.384 75 I CB -0.467 37.443 38.000 -0.150 0.000 1.062 75 I HN -0.625 7.514 8.210 -0.041 0.046 0.426 76 I N 0.523 121.091 120.570 -0.003 0.000 2.648 76 I HA -0.223 3.995 4.170 0.081 0.000 0.284 76 I C -1.041 175.183 176.117 0.179 0.000 1.153 76 I CA 0.627 61.991 61.300 0.107 0.000 1.426 76 I CB -0.150 37.956 38.000 0.176 0.000 1.381 76 I HN -0.675 7.498 8.210 -0.024 0.023 0.571 77 A N 6.328 129.278 122.820 0.218 0.000 2.350 77 A HA 0.474 4.863 4.320 0.115 0.000 0.318 77 A C -2.557 175.123 177.584 0.159 0.000 1.132 77 A CA -3.054 49.075 52.037 0.154 0.000 0.811 77 A CB 1.307 20.361 19.000 0.090 0.000 1.313 77 A HN -0.089 8.215 8.150 0.256 0.000 0.454 78 P HA 0.320 4.887 4.420 -0.139 -0.230 0.272 78 P C -0.441 176.616 177.300 -0.406 0.000 1.230 78 P CA -1.282 61.734 63.100 -0.139 0.000 0.788 78 P CB 0.651 32.325 31.700 -0.042 0.000 0.949 79 C N 2.340 121.177 119.300 -0.772 0.000 2.679 79 C HA -0.150 3.764 4.460 -0.911 0.000 0.417 79 C C 1.316 176.238 174.990 -0.113 0.000 1.302 79 C CA 0.340 58.954 59.018 -0.673 0.000 1.973 79 C CB 0.288 27.792 27.740 -0.394 0.000 2.715 79 C HN 0.305 8.030 8.230 -0.658 0.110 0.628 80 K N 4.390 124.781 120.400 -0.015 0.000 2.214 80 K HA -0.062 4.301 4.320 0.072 0.000 0.201 80 K C 1.358 178.015 176.600 0.096 0.000 1.049 80 K CA 2.314 58.635 56.287 0.057 0.000 0.978 80 K CB 0.186 32.711 32.500 0.042 0.000 0.842 80 K HN 0.262 8.507 8.250 -0.008 0.000 0.474 81 V N -1.943 118.018 119.914 0.078 0.000 2.720 81 V HA -0.268 3.877 4.120 0.042 0.000 0.256 81 V C 0.738 176.882 176.094 0.084 0.000 1.082 81 V CA 2.442 64.778 62.300 0.061 0.000 1.101 81 V CB -0.824 31.013 31.823 0.024 0.000 0.693 81 V HN -0.281 7.950 8.190 0.068 0.000 0.479 82 Y N 0.620 120.906 120.300 -0.024 0.000 2.994 82 Y HA -0.173 4.307 4.550 -0.116 0.000 0.393 82 Y C -2.056 173.758 175.900 -0.142 0.000 1.118 82 Y CA -0.140 57.900 58.100 -0.099 0.000 1.906 82 Y CB -2.044 36.337 38.460 -0.132 0.000 1.925 82 Y HN -0.191 8.169 8.280 0.206 0.043 0.446 83 Y N -3.116 117.111 120.300 -0.121 0.000 2.670 83 Y HA -0.136 4.305 4.550 -0.181 0.000 0.293 83 Y C -0.663 175.183 175.900 -0.091 0.000 0.971 83 Y CA 0.392 58.422 58.100 -0.117 0.000 1.033 83 Y CB 1.638 40.070 38.460 -0.047 0.000 1.393 83 Y HN -0.549 7.635 8.280 -0.014 0.088 0.543 84 D N 0.000 120.471 120.400 0.118 0.000 6.856 84 D HA 0.000 4.672 4.640 0.053 0.000 0.175 84 D CA 0.000 54.030 54.000 0.051 0.000 0.868 84 D CB 0.000 40.822 40.800 0.036 0.000 0.688 84 D HN 0.000 8.452 8.370 0.137 0.000 0.683