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 2dzk_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRDR STIARIQFRL PDGSSFTNQF PSDAPLEEAR QFAAQTVGNT DATA SEQUENCE YGNFSLATMF PRREFTREDY KRRLLDLELA PSASVVLLPA GRPATSIVHS DATA SEQUENCE SSGDILMID 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.940 3.960 -0.034 0.000 0.244 1 G C 0.000 174.892 174.900 -0.013 0.000 0.946 1 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 2 S N 1.635 117.333 115.700 -0.005 0.000 2.345 2 S HA -0.092 4.377 4.470 -0.001 0.000 0.220 2 S C 0.602 175.202 174.600 0.001 0.000 1.031 2 S CA 0.699 58.899 58.200 0.000 0.000 0.996 2 S CB 0.705 63.909 63.200 0.005 0.000 0.882 2 S HN -0.035 8.274 8.310 -0.002 0.000 0.445 3 S N 1.203 116.906 115.700 0.004 0.000 2.429 3 S HA 0.001 4.475 4.470 0.007 0.000 0.292 3 S C 0.274 174.873 174.600 -0.001 0.000 1.183 3 S CA -0.101 58.103 58.200 0.006 0.000 1.088 3 S CB 0.467 63.677 63.200 0.016 0.000 1.018 3 S HN -0.293 8.021 8.310 0.007 0.000 0.511 4 G N 3.577 112.376 108.800 -0.001 0.000 2.525 4 G HA2 0.079 4.034 3.960 -0.010 0.000 0.287 4 G HA3 0.079 4.038 3.960 -0.003 0.000 0.287 4 G C -1.173 173.727 174.900 0.000 0.000 1.350 4 G CA -0.672 44.426 45.100 -0.004 0.000 1.039 4 G HN -0.067 8.224 8.290 0.002 0.000 0.513 5 S N -1.675 114.026 115.700 0.002 0.000 2.617 5 S HA 0.070 4.547 4.470 0.011 0.000 0.283 5 S C -0.161 174.447 174.600 0.013 0.000 1.189 5 S CA -0.379 57.826 58.200 0.009 0.000 1.036 5 S CB 1.801 65.008 63.200 0.013 0.000 1.014 5 S HN -0.223 8.086 8.310 -0.001 0.000 0.522 6 S N 2.715 118.427 115.700 0.019 0.000 2.653 6 S HA 0.131 4.609 4.470 0.014 0.000 0.272 6 S C -0.137 174.479 174.600 0.025 0.000 1.221 6 S CA 0.169 58.381 58.200 0.019 0.000 1.149 6 S CB 0.688 63.899 63.200 0.018 0.000 1.029 6 S HN 0.324 8.648 8.310 0.024 0.000 0.481 7 G N 2.287 111.100 108.800 0.023 0.000 2.363 7 G HA2 -0.059 3.922 3.960 0.035 0.000 0.285 7 G HA3 -0.059 3.914 3.960 0.020 0.000 0.285 7 G C -0.726 174.187 174.900 0.022 0.000 1.084 7 G CA 0.306 45.421 45.100 0.025 0.000 1.216 7 G HN 0.299 8.600 8.290 0.018 0.000 0.429 8 R N 4.269 124.785 120.500 0.027 0.000 2.651 8 R HA 0.243 4.593 4.340 0.016 0.000 0.278 8 R C -1.350 174.963 176.300 0.023 0.000 1.010 8 R CA -0.580 55.533 56.100 0.022 0.000 0.896 8 R CB 2.725 33.038 30.300 0.022 0.000 1.211 8 R HN -0.240 8.052 8.270 0.036 0.000 0.456 9 D N 2.427 122.836 120.400 0.014 0.000 2.441 9 D HA 0.189 4.837 4.640 0.013 0.000 0.231 9 D C -1.268 175.038 176.300 0.010 0.000 1.073 9 D CA -0.401 53.605 54.000 0.010 0.000 0.850 9 D CB 0.281 41.082 40.800 0.002 0.000 1.062 9 D HN 0.035 8.412 8.370 0.012 0.000 0.524 10 R N 3.118 123.627 120.500 0.014 0.000 2.832 10 R HA 0.181 4.527 4.340 0.010 0.000 0.271 10 R C 0.185 176.491 176.300 0.010 0.000 0.996 10 R CA -0.580 55.527 56.100 0.013 0.000 0.977 10 R CB 1.937 32.248 30.300 0.018 0.000 1.168 10 R HN 0.118 8.399 8.270 0.018 0.000 0.482 11 S N 1.376 117.081 115.700 0.008 0.000 2.365 11 S HA -0.189 4.282 4.470 0.002 0.000 0.225 11 S C 0.091 174.695 174.600 0.008 0.000 1.039 11 S CA 2.009 60.212 58.200 0.005 0.000 1.033 11 S CB -0.028 63.175 63.200 0.005 0.000 0.887 11 S HN 0.365 8.680 8.310 0.008 0.000 0.447 12 T N -1.105 113.457 114.554 0.013 0.000 2.908 12 T HA -0.024 4.335 4.350 0.015 0.000 0.325 12 T C -1.282 173.431 174.700 0.022 0.000 1.092 12 T CA 0.309 62.419 62.100 0.018 0.000 1.125 12 T CB 1.098 69.979 68.868 0.022 0.000 1.016 12 T HN -0.298 7.950 8.240 0.013 0.000 0.550 13 I N -0.299 120.286 120.570 0.025 0.000 2.994 13 I HA 0.004 4.197 4.170 0.037 0.000 0.306 13 I C -1.571 174.576 176.117 0.049 0.000 1.195 13 I CA -1.244 60.074 61.300 0.030 0.000 1.001 13 I CB 3.734 41.739 38.000 0.009 0.000 1.244 13 I HN -0.063 8.161 8.210 0.024 0.000 0.437 14 A N 1.046 123.912 122.820 0.077 0.000 2.475 14 A HA 0.701 5.265 4.320 0.075 -0.199 0.301 14 A C -2.192 175.470 177.584 0.129 0.000 1.059 14 A CA -1.683 50.417 52.037 0.104 0.000 0.710 14 A CB 4.008 23.089 19.000 0.136 0.000 1.288 14 A HN 0.776 8.895 8.150 0.077 0.078 0.408 15 R N 1.230 121.799 120.500 0.115 0.000 2.265 15 R HA 0.422 4.841 4.340 0.132 0.000 0.328 15 R C -1.700 174.693 176.300 0.154 0.000 0.969 15 R CA -1.153 55.023 56.100 0.125 0.000 0.832 15 R CB 1.798 32.145 30.300 0.079 0.000 1.139 15 R HN 0.138 8.462 8.270 0.091 0.000 0.457 16 I N 4.476 125.200 120.570 0.257 0.000 2.390 16 I HA 0.224 4.523 4.170 0.029 -0.112 0.283 16 I C -1.868 174.330 176.117 0.135 0.000 1.016 16 I CA -2.444 58.952 61.300 0.160 0.000 1.151 16 I CB -0.088 38.053 38.000 0.234 0.000 1.293 16 I HN -0.196 8.217 8.210 0.339 0.000 0.458 17 Q N 6.788 126.572 119.800 -0.026 0.000 2.267 17 Q HA 0.156 4.621 4.340 0.208 0.000 0.255 17 Q C -1.537 174.332 176.000 -0.219 0.000 0.923 17 Q CA -1.164 54.648 55.803 0.015 0.000 0.925 17 Q CB 2.191 30.934 28.738 0.008 0.000 1.195 17 Q HN 0.773 8.900 8.270 -0.050 0.113 0.417 18 F N 6.798 126.648 119.950 -0.166 0.000 2.375 18 F HA 0.666 5.272 4.527 -0.222 -0.212 0.361 18 F C -0.363 175.107 175.800 -0.551 0.000 1.117 18 F CA -1.760 55.983 58.000 -0.428 0.000 1.037 18 F CB 0.953 39.435 39.000 -0.863 0.000 1.192 18 F HN 0.730 9.096 8.300 0.279 0.102 0.452 19 R N 2.334 122.699 120.500 -0.224 0.000 2.368 19 R HA 0.473 4.698 4.340 -0.192 0.000 0.302 19 R C -1.061 175.107 176.300 -0.220 0.000 1.002 19 R CA -1.095 54.888 56.100 -0.195 0.000 0.929 19 R CB 2.152 32.375 30.300 -0.128 0.000 1.073 19 R HN 0.170 8.326 8.270 -0.189 0.000 0.464 20 L N 2.874 123.989 121.223 -0.180 0.000 2.330 20 L HA 0.527 4.696 4.340 -0.286 0.000 0.271 20 L C -1.658 175.150 176.870 -0.103 0.000 1.013 20 L CA -3.087 51.650 54.840 -0.172 0.000 0.816 20 L CB 1.396 43.421 42.059 -0.057 0.000 1.287 20 L HN -0.366 7.780 8.230 -0.140 0.000 0.435 21 P HA -0.071 4.323 4.420 -0.044 0.000 0.226 21 P C -0.274 177.045 177.300 0.032 0.000 1.153 21 P CA 1.365 64.446 63.100 -0.032 0.000 0.777 21 P CB 0.440 32.128 31.700 -0.021 0.000 0.794 22 D N -0.771 119.676 120.400 0.077 0.000 2.123 22 D HA -0.132 4.553 4.640 0.076 0.000 0.200 22 D C 0.660 176.986 176.300 0.044 0.000 0.976 22 D CA 1.750 55.799 54.000 0.081 0.000 0.831 22 D CB 0.737 41.608 40.800 0.119 0.000 0.974 22 D HN 0.099 8.483 8.370 0.096 0.044 0.469 23 G N -2.896 105.923 108.800 0.031 0.000 3.505 23 G HA2 -0.217 3.744 3.960 0.002 0.000 0.210 23 G HA3 -0.217 3.755 3.960 0.020 0.000 0.210 23 G C -0.724 174.185 174.900 0.016 0.000 1.047 23 G CA -0.036 45.074 45.100 0.016 0.000 0.884 23 G HN 0.183 8.492 8.290 0.031 0.000 0.434 24 S N 1.953 117.676 115.700 0.038 0.000 2.608 24 S HA 0.248 4.745 4.470 0.045 0.000 0.261 24 S C -1.314 173.298 174.600 0.020 0.000 1.314 24 S CA 0.349 58.580 58.200 0.052 0.000 0.992 24 S CB 1.067 64.323 63.200 0.093 0.000 0.935 24 S HN -0.127 8.216 8.310 0.054 0.000 0.564 25 S N -0.563 115.156 115.700 0.032 0.000 2.537 25 S HA 0.598 5.000 4.470 -0.245 -0.079 0.271 25 S C -1.387 173.246 174.600 0.054 0.000 1.148 25 S CA -0.420 57.734 58.200 -0.077 0.000 0.868 25 S CB 2.988 66.141 63.200 -0.078 0.000 1.115 25 S HN -0.108 8.248 8.310 0.077 0.000 0.461 26 F N -0.291 119.770 119.950 0.185 0.000 2.551 26 F HA 0.447 5.073 4.527 0.164 0.000 0.316 26 F C -1.727 174.294 175.800 0.368 0.000 1.089 26 F CA -1.758 56.370 58.000 0.214 0.000 0.915 26 F CB 2.270 41.372 39.000 0.169 0.000 1.186 26 F HN 0.333 8.104 8.300 -0.883 0.000 0.456 27 T N 3.729 118.578 114.554 0.492 0.000 2.847 27 T HA 0.351 5.304 4.350 0.711 -0.177 0.291 27 T C -0.552 174.329 174.700 0.301 0.000 0.998 27 T CA -0.691 61.685 62.100 0.460 0.000 0.967 27 T CB 1.441 70.462 68.868 0.254 0.000 0.954 27 T HN 0.056 8.532 8.240 0.393 0.000 0.441 28 N N 5.613 124.505 118.700 0.320 0.000 2.491 28 N HA 0.336 4.894 4.740 -0.304 0.000 0.279 28 N C -1.587 173.656 175.510 -0.445 0.000 1.236 28 N CA -1.066 51.818 53.050 -0.277 0.000 0.982 28 N CB 1.780 39.795 38.487 -0.788 0.000 1.194 28 N HN -0.126 8.704 8.380 0.749 0.000 0.582 29 Q N -0.539 118.765 119.800 -0.827 0.000 2.357 29 Q HA 0.459 4.777 4.340 -0.286 -0.150 0.266 29 Q C -0.793 174.749 176.000 -0.763 0.000 1.021 29 Q CA -0.495 54.976 55.803 -0.553 0.000 0.784 29 Q CB 1.371 29.932 28.738 -0.294 0.000 1.243 29 Q HN 0.231 7.936 8.270 -0.941 0.000 0.465 30 F N 3.167 123.128 119.950 0.018 0.000 2.561 30 F HA 0.526 5.053 4.527 -0.001 0.000 0.321 30 F C -2.185 173.627 175.800 0.019 0.000 1.065 30 F CA -3.094 54.917 58.000 0.019 0.000 0.934 30 F CB 3.066 42.097 39.000 0.052 0.000 1.215 30 F HN -0.093 8.231 8.300 0.039 0.000 0.471 31 P HA 0.239 4.852 4.420 0.078 -0.147 0.271 31 P C 0.664 178.028 177.300 0.107 0.000 1.226 31 P CA -0.387 62.779 63.100 0.110 0.000 0.765 31 P CB 0.703 32.452 31.700 0.082 0.000 0.835 32 S N 3.311 119.058 115.700 0.078 0.000 2.444 32 S HA -0.411 4.101 4.470 0.070 0.000 0.244 32 S C 1.126 175.756 174.600 0.049 0.000 1.025 32 S CA 3.628 61.864 58.200 0.061 0.000 0.995 32 S CB -0.421 62.805 63.200 0.042 0.000 0.781 32 S HN 0.531 8.881 8.310 0.067 0.000 0.496 33 D N 0.682 121.112 120.400 0.049 0.000 2.137 33 D HA -0.181 4.477 4.640 0.030 0.000 0.202 33 D C 0.100 176.424 176.300 0.041 0.000 0.970 33 D CA 0.924 54.947 54.000 0.038 0.000 0.837 33 D CB -0.304 40.516 40.800 0.034 0.000 0.981 33 D HN -0.013 8.331 8.370 0.054 0.059 0.475 34 A N 0.882 123.738 122.820 0.060 0.000 2.598 34 A HA -0.129 4.221 4.320 0.050 0.000 0.239 34 A C -1.295 176.302 177.584 0.022 0.000 1.032 34 A CA -0.690 51.380 52.037 0.056 0.000 0.760 34 A CB -0.707 18.358 19.000 0.107 0.000 0.946 34 A HN -0.087 8.010 8.150 0.076 0.098 0.512 35 P HA -0.073 4.480 4.420 0.005 -0.130 0.271 35 P C 0.630 177.920 177.300 -0.017 0.000 1.216 35 P CA -0.868 62.235 63.100 0.005 0.000 0.776 35 P CB 1.002 32.715 31.700 0.021 0.000 0.881 36 L N 2.956 124.163 121.223 -0.025 0.000 2.085 36 L HA -0.480 3.781 4.340 -0.132 0.000 0.218 36 L C 1.891 178.791 176.870 0.049 0.000 1.080 36 L CA 3.431 58.235 54.840 -0.060 0.000 0.776 36 L CB -0.025 41.921 42.059 -0.189 0.000 0.891 36 L HN -0.146 8.067 8.230 -0.028 0.000 0.437 37 E N -1.475 118.813 120.200 0.147 0.000 2.086 37 E HA -0.523 3.764 4.350 -0.105 0.000 0.205 37 E C 1.939 178.508 176.600 -0.052 0.000 1.027 37 E CA 3.324 59.723 56.400 -0.002 0.000 0.830 37 E CB -0.527 29.142 29.700 -0.052 0.000 0.751 37 E HN -0.247 8.207 8.360 0.174 0.011 0.456 38 E N -1.707 118.452 120.200 -0.068 0.000 2.149 38 E HA -0.422 3.909 4.350 -0.032 0.000 0.215 38 E C 2.217 178.700 176.600 -0.196 0.000 1.055 38 E CA 2.854 59.188 56.400 -0.112 0.000 0.870 38 E CB -0.790 28.824 29.700 -0.143 0.000 0.764 38 E HN 0.039 8.286 8.360 -0.044 0.086 0.463 39 A N -1.674 120.954 122.820 -0.320 0.000 1.908 39 A HA -0.380 3.727 4.320 -0.356 0.000 0.218 39 A C 1.644 179.416 177.584 0.312 0.000 1.181 39 A CA 3.292 55.282 52.037 -0.078 0.000 0.627 39 A CB -0.739 18.278 19.000 0.029 0.000 0.818 39 A HN -0.234 7.732 8.150 -0.309 -0.001 0.445 40 R N -1.424 119.187 120.500 0.185 0.000 2.096 40 R HA -0.411 4.151 4.340 0.370 0.000 0.235 40 R C 2.450 178.831 176.300 0.135 0.000 1.127 40 R CA 3.176 59.389 56.100 0.188 0.000 0.968 40 R CB -0.368 29.899 30.300 -0.054 0.000 0.861 40 R HN -0.084 8.139 8.270 0.078 0.093 0.440 41 Q N -1.522 118.321 119.800 0.071 0.000 2.020 41 Q HA -0.325 4.027 4.340 0.020 0.000 0.202 41 Q C 2.475 178.552 176.000 0.128 0.000 0.982 41 Q CA 3.242 59.086 55.803 0.067 0.000 0.838 41 Q CB -0.221 28.550 28.738 0.055 0.000 0.899 41 Q HN -0.120 8.071 8.270 0.037 0.101 0.423 42 F N 0.654 120.622 119.950 0.030 0.000 2.046 42 F HA -0.464 4.058 4.527 -0.008 0.000 0.297 42 F C 1.096 176.844 175.800 -0.087 0.000 1.123 42 F CA 2.741 60.735 58.000 -0.010 0.000 1.199 42 F CB -0.325 38.715 39.000 0.066 0.000 0.972 42 F HN -0.419 8.058 8.300 0.295 0.000 0.474 43 A N -1.542 121.109 122.820 -0.281 0.000 1.927 43 A HA -0.534 3.335 4.320 -0.750 0.000 0.220 43 A C 1.775 179.355 177.584 -0.006 0.000 1.185 43 A CA 3.276 55.166 52.037 -0.246 0.000 0.639 43 A CB -1.274 17.914 19.000 0.313 0.000 0.820 43 A HN 0.076 8.268 8.150 0.071 0.000 0.451 44 A N -3.647 119.309 122.820 0.227 0.000 1.933 44 A HA -0.382 4.310 4.320 0.619 0.000 0.218 44 A C 2.403 180.023 177.584 0.060 0.000 1.175 44 A CA 2.799 54.996 52.037 0.266 0.000 0.628 44 A CB -0.677 18.370 19.000 0.079 0.000 0.814 44 A HN -0.161 8.104 8.150 0.204 0.008 0.444 45 Q N -2.416 117.331 119.800 -0.088 0.000 2.137 45 Q HA -0.204 4.104 4.340 -0.053 0.000 0.198 45 Q C 2.361 178.213 176.000 -0.247 0.000 0.960 45 Q CA 2.393 58.123 55.803 -0.123 0.000 0.847 45 Q CB 0.068 28.759 28.738 -0.078 0.000 0.915 45 Q HN -0.184 7.897 8.270 -0.112 0.122 0.448 46 T N 0.387 114.610 114.554 -0.552 0.000 2.720 46 T HA -0.279 3.736 4.350 -0.558 0.000 0.268 46 T C 1.690 176.182 174.700 -0.347 0.000 1.037 46 T CA 3.767 65.450 62.100 -0.695 0.000 1.144 46 T CB 0.147 68.094 68.868 -1.535 0.000 0.864 46 T HN 0.134 7.760 8.240 -0.726 0.179 0.444 47 V N -5.966 113.840 119.914 -0.180 0.000 2.992 47 V HA 0.063 4.179 4.120 -0.007 0.000 0.250 47 V C 0.690 176.803 176.094 0.032 0.000 1.090 47 V CA 0.133 62.445 62.300 0.020 0.000 1.101 47 V CB 0.547 32.517 31.823 0.244 0.000 0.743 47 V HN -0.215 7.859 8.190 -0.194 0.000 0.468 48 G N 0.901 109.727 108.800 0.042 0.000 2.561 48 G HA2 -0.476 3.575 3.960 0.030 0.000 0.289 48 G HA3 -0.476 3.484 3.960 -0.000 0.000 0.289 48 G C -0.696 174.256 174.900 0.086 0.000 1.169 48 G CA 1.354 46.477 45.100 0.039 0.000 0.980 48 G HN 0.062 8.186 8.290 0.022 0.180 0.550 49 N N 3.635 122.356 118.700 0.035 0.000 2.558 49 N HA 0.270 5.055 4.740 0.075 0.000 0.281 49 N C 0.055 175.563 175.510 -0.003 0.000 1.219 49 N CA -0.420 52.651 53.050 0.036 0.000 0.942 49 N CB -0.933 37.560 38.487 0.010 0.000 1.241 49 N HN 0.276 8.659 8.380 0.006 0.000 0.511 50 T N 0.916 115.447 114.554 -0.038 0.000 2.901 50 T HA -0.051 4.185 4.350 -0.189 0.000 0.252 50 T C 0.574 175.102 174.700 -0.286 0.000 1.035 50 T CA 2.762 64.718 62.100 -0.241 0.000 1.142 50 T CB 0.408 68.996 68.868 -0.466 0.000 0.869 50 T HN -0.335 7.837 8.240 0.032 0.088 0.442 51 Y N -1.820 118.557 120.300 0.128 0.000 2.441 51 Y HA -0.059 4.552 4.550 0.101 0.000 0.288 51 Y C -0.106 175.901 175.900 0.177 0.000 1.118 51 Y CA 1.320 59.515 58.100 0.158 0.000 1.215 51 Y CB 1.125 39.703 38.460 0.197 0.000 1.118 51 Y HN -0.129 8.266 8.280 0.192 0.000 0.547 52 G N -1.896 107.116 108.800 0.354 0.000 2.594 52 G HA2 -0.407 3.621 3.960 0.113 0.000 0.217 52 G HA3 -0.407 3.874 3.960 0.143 -0.235 0.217 52 G C 0.140 175.090 174.900 0.085 0.000 1.163 52 G CA -0.600 44.606 45.100 0.178 0.000 1.074 52 G HN -0.495 8.054 8.290 0.432 0.000 0.589 53 N N 5.057 123.763 118.700 0.010 0.000 2.878 53 N HA 0.102 4.688 4.740 -0.258 0.000 0.282 53 N C -0.233 175.212 175.510 -0.109 0.000 1.284 53 N CA -0.169 52.808 53.050 -0.123 0.000 1.053 53 N CB -1.000 37.448 38.487 -0.065 0.000 1.382 53 N HN -0.314 8.094 8.380 0.046 0.000 0.529 54 F N -1.842 118.152 119.950 0.074 0.000 2.579 54 F HA -0.077 4.551 4.527 0.051 -0.070 0.311 54 F C -0.844 174.987 175.800 0.052 0.000 1.272 54 F CA 0.043 58.076 58.000 0.055 0.000 1.335 54 F CB 0.220 39.235 39.000 0.026 0.000 1.191 54 F HN -0.520 7.672 8.300 0.010 0.114 0.575 55 S N -2.771 113.198 115.700 0.449 0.000 2.740 55 S HA 0.319 4.932 4.470 0.239 0.000 0.300 55 S C -1.860 172.985 174.600 0.408 0.000 1.147 55 S CA -1.444 56.956 58.200 0.334 0.000 0.871 55 S CB 2.030 65.355 63.200 0.208 0.000 1.173 55 S HN 0.280 8.742 8.310 0.454 0.120 0.510 56 L N -0.636 120.806 121.223 0.365 0.000 2.401 56 L HA 0.853 5.550 4.340 0.255 -0.204 0.266 56 L C -1.854 175.263 176.870 0.412 0.000 0.991 56 L CA -1.108 53.937 54.840 0.341 0.000 0.818 56 L CB 4.052 46.312 42.059 0.335 0.000 1.321 56 L HN 0.257 8.712 8.230 0.375 0.000 0.413 57 A N -0.369 122.633 122.820 0.304 0.000 2.593 57 A HA 0.643 5.053 4.320 0.150 0.000 0.290 57 A C -1.737 175.899 177.584 0.086 0.000 1.126 57 A CA -1.193 50.937 52.037 0.155 0.000 0.695 57 A CB 3.508 22.513 19.000 0.008 0.000 1.290 57 A HN 0.376 8.651 8.150 0.208 0.000 0.414 58 T N -4.458 109.994 114.554 -0.169 0.000 2.729 58 T HA 0.454 4.996 4.350 0.043 -0.166 0.298 58 T C 0.649 175.317 174.700 -0.053 0.000 1.013 58 T CA -1.215 60.834 62.100 -0.085 0.000 0.957 58 T CB 1.435 70.193 68.868 -0.183 0.000 1.130 58 T HN -0.098 7.899 8.240 -0.406 0.000 0.526 59 M N -1.502 118.086 119.600 -0.019 0.000 2.879 59 M HA 0.047 4.470 4.480 -0.095 0.000 0.241 59 M C 0.927 177.160 176.300 -0.113 0.000 1.523 59 M CA 1.872 57.125 55.300 -0.078 0.000 1.195 59 M CB 0.585 33.125 32.600 -0.100 0.000 1.277 59 M HN 0.444 8.756 8.290 0.036 0.000 0.557 60 F N 1.076 120.992 119.950 -0.056 0.000 2.037 60 F HA -0.013 4.489 4.527 -0.043 0.000 0.291 60 F C -0.007 175.755 175.800 -0.064 0.000 1.137 60 F CA 3.230 61.200 58.000 -0.051 0.000 1.178 60 F CB -2.558 36.417 39.000 -0.042 0.000 0.995 60 F HN 0.068 8.505 8.300 0.228 0.000 0.472 61 P HA -0.061 4.380 4.420 0.035 0.000 0.230 61 P C -1.179 176.092 177.300 -0.047 0.000 1.158 61 P CA 0.328 63.440 63.100 0.020 0.000 0.769 61 P CB 0.068 31.750 31.700 -0.030 0.000 0.807 62 R N -3.615 116.847 120.500 -0.064 0.000 3.184 62 R HA -0.402 3.872 4.340 -0.109 0.000 0.242 62 R C -1.453 174.769 176.300 -0.130 0.000 0.907 62 R CA 0.591 56.633 56.100 -0.096 0.000 0.618 62 R CB -1.808 28.450 30.300 -0.069 0.000 1.016 62 R HN -0.185 7.998 8.270 -0.035 0.067 0.469 63 R N -0.085 120.286 120.500 -0.215 0.000 2.310 63 R HA 0.198 4.441 4.340 -0.162 0.000 0.324 63 R C -1.029 175.057 176.300 -0.357 0.000 0.955 63 R CA -1.359 54.594 56.100 -0.245 0.000 0.830 63 R CB 1.944 32.097 30.300 -0.245 0.000 1.154 63 R HN 0.195 8.313 8.270 -0.263 -0.006 0.458 64 E N 6.114 126.192 120.200 -0.204 0.000 2.341 64 E HA -0.197 4.075 4.350 -0.130 0.000 0.256 64 E C -0.052 176.466 176.600 -0.138 0.000 1.125 64 E CA 0.092 56.410 56.400 -0.137 0.000 0.939 64 E CB 0.084 29.764 29.700 -0.033 0.000 0.991 64 E HN 0.345 8.622 8.360 -0.138 0.000 0.458 65 F N 5.076 124.983 119.950 -0.072 0.000 2.668 65 F HA -0.113 4.496 4.527 -0.160 -0.178 0.338 65 F C 0.871 176.592 175.800 -0.131 0.000 1.194 65 F CA 1.555 59.456 58.000 -0.166 0.000 1.385 65 F CB 0.648 39.449 39.000 -0.331 0.000 1.088 65 F HN 0.065 8.249 8.300 -0.192 0.000 0.624 66 T N -0.002 114.583 114.554 0.051 0.000 2.916 66 T HA 0.189 4.589 4.350 0.082 0.000 0.292 66 T C 0.937 175.660 174.700 0.039 0.000 1.055 66 T CA -3.055 59.072 62.100 0.044 0.000 1.009 66 T CB 2.564 71.450 68.868 0.029 0.000 1.118 66 T HN 0.082 8.668 8.240 0.053 -0.313 0.497 67 R N 4.522 125.102 120.500 0.133 0.000 2.153 67 R HA -0.369 4.199 4.340 0.380 0.000 0.252 67 R C 1.208 177.591 176.300 0.138 0.000 1.158 67 R CA 3.394 59.614 56.100 0.200 0.000 0.975 67 R CB -0.293 30.083 30.300 0.127 0.000 0.871 67 R HN 0.471 8.813 8.270 0.119 0.000 0.450 68 E N -2.728 117.510 120.200 0.063 0.000 2.072 68 E HA -0.192 4.188 4.350 0.050 0.000 0.191 68 E C 2.721 179.324 176.600 0.005 0.000 0.985 68 E CA 2.257 58.680 56.400 0.038 0.000 0.801 68 E CB -0.756 28.959 29.700 0.024 0.000 0.750 68 E HN -0.608 7.764 8.360 0.053 0.019 0.452 69 D N -0.497 119.870 120.400 -0.055 0.000 2.190 69 D HA -0.284 4.326 4.640 -0.050 0.000 0.200 69 D C 1.052 177.221 176.300 -0.217 0.000 0.992 69 D CA 3.036 56.956 54.000 -0.134 0.000 0.854 69 D CB -0.456 40.268 40.800 -0.126 0.000 0.936 69 D HN 0.245 8.483 8.370 -0.043 0.106 0.462 70 Y N -5.171 115.110 120.300 -0.031 0.000 2.519 70 Y HA -0.183 4.298 4.550 -0.115 0.000 0.287 70 Y C 1.882 177.758 175.900 -0.040 0.000 1.128 70 Y CA 1.444 59.505 58.100 -0.066 0.000 1.282 70 Y CB -0.402 38.025 38.460 -0.055 0.000 1.027 70 Y HN -0.916 7.176 8.280 -0.102 0.127 0.551 71 K N -2.693 117.769 120.400 0.103 0.000 2.243 71 K HA -0.002 4.359 4.320 0.068 0.000 0.201 71 K C 0.580 177.201 176.600 0.035 0.000 1.051 71 K CA 0.450 56.775 56.287 0.063 0.000 0.970 71 K CB 0.450 32.981 32.500 0.051 0.000 0.755 71 K HN -0.023 8.074 8.250 0.081 0.201 0.465 72 R N -1.177 119.334 120.500 0.018 0.000 2.532 72 R HA 0.094 4.441 4.340 0.013 0.000 0.272 72 R C -0.411 175.890 176.300 0.002 0.000 1.032 72 R CA -0.916 55.189 56.100 0.008 0.000 1.089 72 R CB 1.324 31.626 30.300 0.003 0.000 1.098 72 R HN -0.642 7.635 8.270 0.011 0.000 0.526 73 R N -1.160 119.343 120.500 0.006 0.000 2.774 73 R HA -0.190 4.154 4.340 0.007 0.000 0.269 73 R C 1.427 177.725 176.300 -0.004 0.000 1.068 73 R CA 0.806 56.910 56.100 0.006 0.000 1.180 73 R CB 0.320 30.628 30.300 0.013 0.000 1.077 73 R HN -0.022 8.364 8.270 0.009 -0.111 0.513 74 L N 0.019 121.240 121.223 -0.003 0.000 1.961 74 L HA -0.327 3.991 4.340 -0.036 0.000 0.210 74 L C 2.490 179.366 176.870 0.009 0.000 1.072 74 L CA 3.721 58.556 54.840 -0.008 0.000 0.749 74 L CB 0.049 42.112 42.059 0.007 0.000 0.889 74 L HN -0.092 8.142 8.230 0.006 0.000 0.432 75 L N -3.071 118.164 121.223 0.020 0.000 2.137 75 L HA -0.461 3.988 4.340 0.022 -0.096 0.213 75 L C 2.159 179.038 176.870 0.014 0.000 1.085 75 L CA 3.280 58.132 54.840 0.020 0.000 0.760 75 L CB -0.865 41.206 42.059 0.021 0.000 0.893 75 L HN 0.033 8.278 8.230 0.025 0.000 0.434 76 D N -0.555 119.852 120.400 0.012 0.000 2.178 76 D HA -0.189 4.457 4.640 0.009 0.000 0.202 76 D C 1.468 177.777 176.300 0.015 0.000 0.974 76 D CA 2.947 56.954 54.000 0.011 0.000 0.841 76 D CB -0.174 40.631 40.800 0.009 0.000 0.953 76 D HN 0.196 8.445 8.370 0.011 0.128 0.478 77 L N -1.807 119.428 121.223 0.020 0.000 2.660 77 L HA 0.035 4.402 4.340 0.045 0.000 0.238 77 L C -0.481 176.417 176.870 0.048 0.000 1.161 77 L CA 0.069 54.935 54.840 0.045 0.000 0.937 77 L CB -0.207 41.891 42.059 0.064 0.000 1.122 77 L HN -0.053 8.046 8.230 0.012 0.138 0.435 78 E N -6.045 114.171 120.200 0.026 0.000 2.694 78 E HA -0.408 3.947 4.350 0.009 0.000 0.272 78 E C -0.896 175.719 176.600 0.024 0.000 1.040 78 E CA 1.340 57.750 56.400 0.016 0.000 0.809 78 E CB -2.757 26.946 29.700 0.006 0.000 1.389 78 E HN -0.435 7.723 8.360 0.019 0.214 0.413 79 L N -5.086 116.155 121.223 0.031 0.000 3.066 79 L HA 0.319 4.681 4.340 0.036 0.000 0.265 79 L C 0.155 177.047 176.870 0.036 0.000 1.232 79 L CA -1.639 53.221 54.840 0.035 0.000 1.031 79 L CB -0.146 41.932 42.059 0.031 0.000 1.379 79 L HN -0.686 7.539 8.230 0.027 0.021 0.563 80 A N 0.714 123.552 122.820 0.030 0.000 1.835 80 A HA -0.108 4.237 4.320 0.042 0.000 0.215 80 A C -0.868 176.739 177.584 0.039 0.000 1.199 80 A CA 3.940 55.997 52.037 0.034 0.000 0.615 80 A CB -2.302 16.712 19.000 0.024 0.000 0.838 80 A HN 0.416 8.509 8.150 0.023 0.071 0.444 81 P HA -0.100 4.336 4.420 0.028 0.000 0.196 81 P C -0.492 176.830 177.300 0.037 0.000 1.105 81 P CA 1.153 64.269 63.100 0.027 0.000 0.866 81 P CB -0.008 31.700 31.700 0.014 0.000 0.706 82 S N -1.136 114.584 115.700 0.032 0.000 2.472 82 S HA 0.323 4.935 4.470 0.051 -0.111 0.303 82 S C -1.177 173.449 174.600 0.043 0.000 1.099 82 S CA -1.272 56.953 58.200 0.042 0.000 1.077 82 S CB 1.641 64.864 63.200 0.039 0.000 1.031 82 S HN -0.300 8.023 8.310 0.021 0.000 0.487 83 A N 3.808 126.655 122.820 0.044 0.000 2.475 83 A HA 0.501 4.852 4.320 0.052 0.000 0.301 83 A C -1.789 175.799 177.584 0.006 0.000 1.059 83 A CA -0.280 51.778 52.037 0.034 0.000 0.710 83 A CB 3.099 22.111 19.000 0.021 0.000 1.288 83 A HN 0.296 8.476 8.150 0.050 0.000 0.408 84 S N 1.474 117.185 115.700 0.017 0.000 2.718 84 S HA 0.477 5.030 4.470 -0.071 -0.125 0.294 84 S C -0.842 173.736 174.600 -0.036 0.000 1.157 84 S CA -1.561 56.625 58.200 -0.023 0.000 1.121 84 S CB 0.615 63.828 63.200 0.021 0.000 1.015 84 S HN 0.299 8.643 8.310 0.058 0.000 0.479 85 V N 1.118 120.942 119.914 -0.150 0.000 2.328 85 V HA 0.855 5.230 4.120 0.063 -0.218 0.278 85 V C -0.268 175.760 176.094 -0.109 0.000 1.021 85 V CA -1.967 60.275 62.300 -0.097 0.000 0.838 85 V CB 0.831 32.518 31.823 -0.227 0.000 0.999 85 V HN 0.809 8.833 8.190 -0.276 0.000 0.447 86 V N 2.504 122.398 119.914 -0.034 0.000 2.530 86 V HA 0.099 4.158 4.120 -0.102 0.000 0.282 86 V C -1.097 174.973 176.094 -0.040 0.000 1.048 86 V CA -1.484 60.779 62.300 -0.061 0.000 0.997 86 V CB 0.242 32.032 31.823 -0.055 0.000 0.987 86 V HN 0.843 8.945 8.190 0.009 0.094 0.477 87 L N 7.206 128.356 121.223 -0.121 0.000 2.315 87 L HA 0.269 4.749 4.340 -0.052 -0.171 0.283 87 L C -1.052 175.708 176.870 -0.183 0.000 1.089 87 L CA -0.695 54.031 54.840 -0.190 0.000 0.833 87 L CB 0.787 42.571 42.059 -0.459 0.000 1.170 87 L HN 0.293 8.316 8.230 -0.164 0.109 0.442 88 L N 7.469 128.676 121.223 -0.028 0.000 2.262 88 L HA 0.532 4.842 4.340 -0.050 0.000 0.288 88 L C -1.686 175.220 176.870 0.061 0.000 1.035 88 L CA -3.153 51.691 54.840 0.005 0.000 0.820 88 L CB 0.067 42.164 42.059 0.063 0.000 1.204 88 L HN 0.666 8.834 8.230 0.089 0.116 0.424 89 P HA -0.014 4.531 4.420 0.208 0.000 0.271 89 P C -1.460 175.933 177.300 0.155 0.000 1.218 89 P CA -0.012 63.158 63.100 0.117 0.000 0.780 89 P CB 0.729 32.513 31.700 0.140 0.000 0.901 90 A N 3.153 126.089 122.820 0.193 0.000 1.944 90 A HA 0.130 4.513 4.320 0.105 0.000 0.207 90 A C 0.384 178.036 177.584 0.113 0.000 1.265 90 A CA 0.284 52.400 52.037 0.130 0.000 0.712 90 A CB 1.276 20.343 19.000 0.111 0.000 0.915 90 A HN 0.526 8.835 8.150 0.264 0.000 0.470 91 G N -1.241 107.641 108.800 0.135 0.000 2.697 91 G HA2 -0.209 3.817 3.960 0.110 0.000 0.200 91 G HA3 -0.209 3.798 3.960 0.079 0.000 0.200 91 G C -0.998 173.949 174.900 0.079 0.000 1.106 91 G CA -0.442 44.719 45.100 0.101 0.000 0.748 91 G HN -0.377 8.020 8.290 0.179 0.000 0.503 92 R N 2.528 123.068 120.500 0.066 0.000 2.298 92 R HA 0.380 4.743 4.340 0.038 0.000 0.310 92 R C -1.980 174.350 176.300 0.050 0.000 1.068 92 R CA -2.116 54.011 56.100 0.046 0.000 0.957 92 R CB 0.029 30.349 30.300 0.032 0.000 1.003 92 R HN 0.028 8.339 8.270 0.068 0.000 0.454 93 P HA -0.010 4.442 4.420 0.054 0.000 0.274 93 P C -1.388 175.922 177.300 0.017 0.000 1.260 93 P CA -0.693 62.427 63.100 0.034 0.000 0.793 93 P CB 1.003 32.714 31.700 0.019 0.000 1.048 94 A N -0.211 122.615 122.820 0.010 0.000 2.363 94 A HA 0.180 4.494 4.320 -0.010 0.000 0.296 94 A C -0.416 177.163 177.584 -0.008 0.000 1.237 94 A CA -0.961 51.071 52.037 -0.008 0.000 0.773 94 A CB 1.234 20.217 19.000 -0.028 0.000 1.153 94 A HN 0.083 8.244 8.150 0.018 0.000 0.473 95 T N 4.241 118.790 114.554 -0.008 0.000 2.934 95 T HA -0.078 4.266 4.350 -0.009 0.000 0.306 95 T C -0.217 174.478 174.700 -0.010 0.000 1.042 95 T CA 2.085 64.179 62.100 -0.009 0.000 1.145 95 T CB 0.414 69.276 68.868 -0.009 0.000 0.982 95 T HN 0.235 8.470 8.240 -0.008 0.000 0.544 96 S N 3.474 119.168 115.700 -0.010 0.000 2.643 96 S HA 0.198 4.668 4.470 -0.001 0.000 0.270 96 S C -1.758 172.833 174.600 -0.015 0.000 1.166 96 S CA -0.605 57.593 58.200 -0.004 0.000 0.815 96 S CB 1.108 64.310 63.200 0.003 0.000 1.139 96 S HN -0.034 8.269 8.310 -0.012 0.000 0.472 97 I N 2.647 123.211 120.570 -0.009 0.000 2.509 97 I HA 0.307 4.426 4.170 -0.086 0.000 0.293 97 I C -0.992 175.075 176.117 -0.084 0.000 1.020 97 I CA -0.697 60.559 61.300 -0.073 0.000 1.088 97 I CB 1.728 39.662 38.000 -0.110 0.000 1.267 97 I HN 0.234 8.457 8.210 0.023 0.000 0.430 98 V N 2.347 122.160 119.914 -0.168 0.000 3.211 98 V HA 0.316 4.521 4.120 0.141 0.000 0.319 98 V C -0.792 175.089 176.094 -0.355 0.000 1.096 98 V CA -0.740 61.516 62.300 -0.074 0.000 1.029 98 V CB 0.771 32.582 31.823 -0.020 0.000 1.137 98 V HN 0.027 8.113 8.190 -0.173 0.000 0.453 99 H N 1.090 120.156 119.070 -0.005 0.000 2.942 99 H HA 0.518 5.071 4.556 -0.005 0.000 0.316 99 H C -1.363 173.963 175.328 -0.004 0.000 1.323 99 H CA -0.810 55.235 56.048 -0.004 0.000 1.144 99 H CB 2.989 32.749 29.762 -0.004 0.000 1.866 99 H HN 0.544 8.952 8.280 0.214 0.000 0.545 100 S N 0.199 115.980 115.700 0.134 0.000 2.537 100 S HA 0.266 4.774 4.470 0.062 0.000 0.270 100 S C -1.708 172.924 174.600 0.053 0.000 1.142 100 S CA -0.430 57.810 58.200 0.068 0.000 0.870 100 S CB 1.466 64.688 63.200 0.036 0.000 1.112 100 S HN 0.497 8.901 8.310 0.156 0.000 0.466 101 S N 2.632 118.352 115.700 0.033 0.000 2.651 101 S HA 0.830 5.315 4.470 0.024 0.000 0.279 101 S C -1.936 172.673 174.600 0.014 0.000 1.148 101 S CA -0.494 57.719 58.200 0.022 0.000 0.837 101 S CB 2.038 65.248 63.200 0.016 0.000 1.138 101 S HN 0.178 8.506 8.310 0.030 0.000 0.478 102 S N -1.062 114.644 115.700 0.010 0.000 2.558 102 S HA 0.733 5.207 4.470 0.006 0.000 0.277 102 S C -1.865 172.738 174.600 0.005 0.000 1.143 102 S CA -0.093 58.111 58.200 0.007 0.000 0.865 102 S CB 2.008 65.212 63.200 0.007 0.000 1.102 102 S HN 0.763 9.079 8.310 0.010 0.000 0.454 103 G N 1.600 110.402 108.800 0.003 0.000 2.616 103 G HA2 0.572 4.534 3.960 0.002 0.000 0.294 103 G HA3 0.572 4.533 3.960 0.002 0.000 0.294 103 G C -2.897 172.004 174.900 0.001 0.000 1.489 103 G CA -0.631 44.470 45.100 0.002 0.000 0.836 103 G HN 0.362 8.654 8.290 0.003 0.000 0.527 104 D N 0.487 120.888 120.400 0.001 0.000 2.726 104 D HA 0.024 4.665 4.640 0.000 0.000 0.203 104 D C -0.955 175.345 176.300 0.000 0.000 1.297 104 D CA 0.360 54.360 54.000 0.000 0.000 0.863 104 D CB 1.452 42.252 40.800 0.000 0.000 1.669 104 D HN 0.156 8.526 8.370 0.001 0.000 0.561 105 I N -3.178 117.392 120.570 -0.000 0.000 2.213 105 I HA 0.156 4.326 4.170 -0.000 0.000 0.295 105 I C 0.119 176.236 176.117 -0.000 0.000 1.172 105 I CA -0.328 60.972 61.300 -0.000 0.000 1.443 105 I CB -0.893 37.106 38.000 -0.000 0.000 1.491 105 I HN 0.159 8.369 8.210 -0.000 0.000 0.652 106 L N 2.058 123.281 121.223 -0.000 0.000 3.936 106 L HA -0.380 3.960 4.340 -0.000 0.000 0.453 106 L C -1.570 175.300 176.870 -0.000 0.000 1.158 106 L CA 0.961 55.801 54.840 -0.000 0.000 0.831 106 L CB -1.252 40.806 42.059 -0.000 0.000 1.746 106 L HN 0.148 8.338 8.230 0.000 0.040 0.912 107 M N -0.566 119.033 119.600 -0.000 0.000 2.259 107 M HA 0.214 4.694 4.480 -0.001 0.000 0.304 107 M C -1.318 174.981 176.300 -0.001 0.000 1.019 107 M CA -0.632 54.668 55.300 -0.001 0.000 0.922 107 M CB 1.566 34.166 32.600 -0.001 0.000 1.600 107 M HN -0.699 7.576 8.290 -0.000 0.014 0.433 108 I N 4.940 125.509 120.570 -0.001 0.000 2.586 108 I HA 0.231 4.401 4.170 -0.001 0.000 0.288 108 I C -1.350 174.767 176.117 -0.001 0.000 1.147 108 I CA 0.058 61.358 61.300 -0.001 0.000 1.047 108 I CB 1.620 39.620 38.000 -0.000 0.000 1.244 108 I HN 0.248 8.458 8.210 -0.001 0.000 0.429 109 D N 0.000 120.399 120.400 -0.001 0.000 6.856 109 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 109 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 109 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 109 D HN 0.000 8.369 8.370 -0.001 0.000 0.683