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 1n4i_1_A DATA FIRST_RESID 1 DATA SEQUENCE DGScTNTNSQ LSANSKcEKS TLTNcYVDKS EVYGTTcTGS RFDGVTITTS DATA SEQUENCE TSTGSRISGP GcKISTcIIT GGVPAPSAAc KISGcTFSAN 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 D HA 0.000 4.626 4.640 -0.024 0.000 0.175 1 D C 0.000 176.282 176.300 -0.031 0.000 2.045 1 D CA 0.000 53.980 54.000 -0.033 0.000 0.868 1 D CB 0.000 40.766 40.800 -0.056 0.000 0.688 2 G N 0.254 109.031 108.800 -0.038 0.000 2.548 2 G HA2 -0.177 3.762 3.960 -0.035 0.000 0.208 2 G HA3 -0.177 3.767 3.960 -0.026 0.000 0.208 2 G C -0.598 174.281 174.900 -0.034 0.000 1.308 2 G CA -0.959 44.122 45.100 -0.033 0.000 0.924 2 G HN -0.063 8.199 8.290 -0.046 0.000 0.540 3 S N -0.297 115.387 115.700 -0.027 0.000 2.962 3 S HA -0.333 4.125 4.470 -0.020 0.000 0.632 3 S C -0.084 174.498 174.600 -0.030 0.000 3.058 3 S CA 0.982 59.168 58.200 -0.024 0.000 3.371 3 S CB 0.220 63.407 63.200 -0.021 0.000 0.324 3 S HN 0.049 8.345 8.310 -0.023 0.000 1.722 4 c N -0.650 117.934 118.600 -0.027 0.000 0.168 4 c HA -0.157 4.399 4.570 -0.023 0.000 0.017 4 c C -1.739 172.335 174.090 -0.026 0.000 0.171 4 c CA 0.866 57.178 56.329 -0.029 0.000 0.499 4 c CB 0.044 42.529 42.510 -0.042 0.000 3.212 4 c HN 0.288 8.505 8.230 -0.021 0.000 1.118 5 T N 3.362 117.904 114.554 -0.021 0.000 3.583 5 T HA 0.114 4.449 4.350 -0.025 0.000 0.274 5 T C -1.696 172.996 174.700 -0.013 0.000 0.698 5 T CA -0.079 62.010 62.100 -0.019 0.000 1.262 5 T CB 1.501 70.360 68.868 -0.015 0.000 1.000 5 T HN -0.013 8.217 8.240 -0.017 0.000 0.528 6 N N 5.859 124.551 118.700 -0.014 0.000 2.736 6 N HA -0.236 4.642 4.740 -0.003 -0.140 0.307 6 N C 0.998 176.504 175.510 -0.007 0.000 1.212 6 N CA 0.051 53.096 53.050 -0.007 0.000 1.158 6 N CB -1.635 36.846 38.487 -0.010 0.000 1.460 6 N HN 0.534 8.902 8.380 -0.020 0.000 0.514 7 T N -1.018 113.532 114.554 -0.005 0.000 6.974 7 T HA -0.376 3.972 4.350 -0.004 0.000 0.287 7 T C -1.016 173.681 174.700 -0.004 0.000 2.146 7 T CA 2.486 64.583 62.100 -0.004 0.000 3.451 7 T CB -1.549 67.317 68.868 -0.004 0.000 1.630 7 T HN 0.855 9.053 8.240 -0.005 0.039 1.173 8 N N -0.484 118.213 118.700 -0.006 0.000 2.458 8 N HA -0.136 4.601 4.740 -0.005 0.000 0.329 8 N C -1.573 173.930 175.510 -0.011 0.000 0.778 8 N CA 0.219 53.267 53.050 -0.005 0.000 0.837 8 N CB 1.128 39.616 38.487 0.001 0.000 2.427 8 N HN -0.396 7.856 8.380 -0.008 0.123 1.134 9 S N -1.170 114.520 115.700 -0.017 0.000 2.964 9 S HA -0.202 4.282 4.470 -0.042 -0.039 0.829 9 S C -1.852 172.720 174.600 -0.046 0.000 0.843 9 S CA 1.100 59.279 58.200 -0.035 0.000 1.458 9 S CB 0.080 63.260 63.200 -0.034 0.000 1.044 9 S HN 0.091 8.716 8.310 -0.013 -0.322 0.490 10 Q N 3.944 123.695 119.800 -0.082 0.000 2.088 10 Q HA 0.069 4.359 4.340 -0.084 0.000 0.270 10 Q C -2.211 173.545 176.000 -0.407 0.000 0.854 10 Q CA -1.216 54.511 55.803 -0.128 0.000 1.104 10 Q CB 0.981 29.750 28.738 0.052 0.000 1.251 10 Q HN 0.140 8.354 8.270 -0.093 0.000 0.436 11 L N 0.337 121.378 121.223 -0.304 0.000 2.737 11 L HA -0.212 4.104 4.340 -0.400 -0.216 0.275 11 L C 2.148 178.756 176.870 -0.437 0.000 1.179 11 L CA 0.821 55.448 54.840 -0.355 0.000 0.970 11 L CB -1.692 40.259 42.059 -0.180 0.000 1.268 11 L HN -0.187 7.930 8.230 -0.188 0.000 0.485 12 S N 7.261 122.552 115.700 -0.681 0.000 2.422 12 S HA -0.403 3.803 4.470 -0.439 0.000 0.248 12 S C 0.092 174.594 174.600 -0.163 0.000 1.069 12 S CA 2.830 60.784 58.200 -0.411 0.000 1.214 12 S CB 0.448 63.532 63.200 -0.192 0.000 1.122 12 S HN 0.442 8.216 8.310 -0.894 0.000 0.432 13 A N -2.175 120.577 122.820 -0.114 0.000 2.076 13 A HA -0.016 4.263 4.320 -0.068 0.000 0.163 13 A C -1.204 176.354 177.584 -0.045 0.000 2.134 13 A CA 0.334 52.334 52.037 -0.062 0.000 1.550 13 A CB 0.571 19.554 19.000 -0.029 0.000 1.518 13 A HN -0.304 7.775 8.150 -0.119 0.000 0.301 14 N N -0.643 118.036 118.700 -0.035 0.000 2.234 14 N HA 0.125 4.853 4.740 -0.021 0.000 0.227 14 N C 0.462 175.958 175.510 -0.024 0.000 1.151 14 N CA -0.897 52.141 53.050 -0.020 0.000 0.865 14 N CB 0.725 39.211 38.487 -0.002 0.000 1.066 14 N HN -0.347 8.012 8.380 -0.035 0.000 0.515 15 S N 0.536 116.211 115.700 -0.042 0.000 2.632 15 S HA -0.125 4.566 4.470 -0.011 -0.228 0.254 15 S C -0.574 173.992 174.600 -0.057 0.000 1.291 15 S CA 0.620 58.798 58.200 -0.038 0.000 0.974 15 S CB 0.931 64.096 63.200 -0.057 0.000 1.016 15 S HN -0.237 7.969 8.310 -0.063 0.066 0.579 16 K N -0.193 120.157 120.400 -0.082 0.000 2.498 16 K HA 0.100 4.356 4.320 -0.108 0.000 0.254 16 K C -1.971 174.509 176.600 -0.200 0.000 0.933 16 K CA -0.606 55.599 56.287 -0.137 0.000 0.806 16 K CB 2.464 34.869 32.500 -0.159 0.000 1.301 16 K HN -0.057 8.151 8.250 -0.070 0.000 0.432 17 c N 2.459 120.941 118.600 -0.197 0.000 2.752 17 c HA 0.234 4.651 4.570 -0.255 0.000 0.360 17 c C -1.724 172.267 174.090 -0.164 0.000 1.081 17 c CA -0.272 55.941 56.329 -0.194 0.000 1.272 17 c CB 1.268 43.712 42.510 -0.110 0.000 1.754 17 c HN 0.468 8.773 8.230 -0.158 -0.170 0.483 18 E N 5.243 125.337 120.200 -0.176 0.000 2.713 18 E HA 0.130 4.449 4.350 -0.052 0.000 0.201 18 E C -0.360 176.226 176.600 -0.023 0.000 0.935 18 E CA 0.472 56.829 56.400 -0.071 0.000 1.273 18 E CB 2.432 32.116 29.700 -0.028 0.000 1.221 18 E HN 0.451 8.669 8.360 -0.237 0.000 0.547 19 K N -1.830 118.563 120.400 -0.011 0.000 3.446 19 K HA 0.242 4.564 4.320 0.003 0.000 0.168 19 K C -0.321 176.293 176.600 0.022 0.000 1.108 19 K CA -0.353 55.943 56.287 0.014 0.000 0.738 19 K CB 0.215 32.738 32.500 0.039 0.000 0.912 19 K HN -0.260 7.970 8.250 -0.033 0.000 0.541 20 S N 1.922 117.622 115.700 0.001 0.000 2.718 20 S HA 0.380 4.948 4.470 0.036 -0.077 0.292 20 S C -0.071 174.538 174.600 0.015 0.000 1.125 20 S CA -0.483 57.726 58.200 0.016 0.000 1.013 20 S CB 2.129 65.329 63.200 0.000 0.000 1.192 20 S HN -0.144 8.152 8.310 -0.023 0.000 0.535 21 T N 1.512 116.079 114.554 0.022 0.000 3.658 21 T HA 0.355 4.713 4.350 0.013 0.000 0.245 21 T C -0.218 174.497 174.700 0.025 0.000 1.292 21 T CA -0.281 61.830 62.100 0.019 0.000 1.598 21 T CB 0.059 68.938 68.868 0.018 0.000 0.861 21 T HN -0.213 8.044 8.240 0.029 0.000 0.663 22 L N 1.463 122.703 121.223 0.029 0.000 2.505 22 L HA 0.114 4.596 4.340 0.052 -0.110 0.226 22 L C -0.475 176.406 176.870 0.017 0.000 1.211 22 L CA 0.342 55.205 54.840 0.038 0.000 0.828 22 L CB 0.759 42.847 42.059 0.049 0.000 1.331 22 L HN -0.362 7.882 8.230 0.022 0.000 0.513 23 T N -0.624 113.935 114.554 0.009 0.000 3.705 23 T HA 0.051 4.401 4.350 -0.001 0.000 0.342 23 T C -1.281 173.413 174.700 -0.011 0.000 1.043 23 T CA -0.381 61.719 62.100 -0.001 0.000 1.071 23 T CB 2.073 70.942 68.868 0.002 0.000 1.124 23 T HN -0.119 8.127 8.240 0.011 0.000 0.467 24 N N 1.340 120.033 118.700 -0.011 0.000 2.738 24 N HA -0.495 4.267 4.740 -0.008 -0.027 0.249 24 N C -0.989 174.503 175.510 -0.029 0.000 1.047 24 N CA 1.832 54.873 53.050 -0.015 0.000 0.707 24 N CB -1.176 37.301 38.487 -0.017 0.000 0.937 24 N HN 0.346 8.658 8.380 -0.008 0.063 0.545 25 c N -2.315 116.266 118.600 -0.030 0.000 2.621 25 c HA 0.710 5.406 4.570 -0.114 -0.194 0.391 25 c C -1.070 173.035 174.090 0.024 0.000 2.609 25 c CA -0.926 55.361 56.329 -0.069 0.000 1.817 25 c CB 3.123 45.574 42.510 -0.098 0.000 2.368 25 c HN -0.725 7.639 8.230 -0.020 -0.146 0.422 26 Y N -2.258 117.928 120.300 -0.189 0.000 2.579 26 Y HA 0.026 4.600 4.550 -0.081 -0.072 0.291 26 Y C -2.325 173.513 175.900 -0.104 0.000 1.029 26 Y CA 0.933 58.959 58.100 -0.124 0.000 0.989 26 Y CB 1.330 39.715 38.460 -0.126 0.000 1.392 26 Y HN 0.086 8.298 8.280 -0.114 0.000 0.557 27 V N -1.937 117.964 119.914 -0.022 0.000 3.745 27 V HA -0.415 3.838 4.120 0.097 -0.074 0.533 27 V C -2.538 173.579 176.094 0.039 0.000 0.682 27 V CA 2.441 64.776 62.300 0.059 0.000 2.094 27 V CB -0.014 31.877 31.823 0.113 0.000 2.496 27 V HN -0.028 8.107 8.190 -0.092 0.000 0.518 28 D N 3.012 123.539 120.400 0.212 0.000 2.861 28 D HA 0.195 4.862 4.640 0.045 0.000 0.216 28 D C -1.058 175.330 176.300 0.147 0.000 1.323 28 D CA -0.276 53.825 54.000 0.168 0.000 0.917 28 D CB 2.389 43.387 40.800 0.330 0.000 1.582 28 D HN 0.127 8.703 8.370 0.344 0.000 0.576 29 K N 2.071 122.519 120.400 0.081 0.000 3.451 29 K HA -0.496 3.933 4.320 0.042 -0.084 0.273 29 K C -2.312 174.332 176.600 0.073 0.000 0.944 29 K CA 1.326 57.653 56.287 0.066 0.000 0.734 29 K CB -1.785 30.760 32.500 0.075 0.000 1.437 29 K HN 0.328 8.816 8.250 0.045 -0.210 0.454 30 S N -4.690 111.048 115.700 0.063 0.000 2.794 30 S HA 0.381 5.169 4.470 0.016 -0.309 0.299 30 S C -0.900 173.693 174.600 -0.011 0.000 1.179 30 S CA -1.517 56.702 58.200 0.032 0.000 0.838 30 S CB 4.141 67.393 63.200 0.086 0.000 1.206 30 S HN -0.540 7.801 8.310 0.052 0.000 0.523 31 E N 0.579 120.747 120.200 -0.054 0.000 3.249 31 E HA 0.212 4.490 4.350 -0.121 0.000 0.184 31 E C -1.461 175.010 176.600 -0.215 0.000 1.163 31 E CA 0.511 56.851 56.400 -0.100 0.000 1.353 31 E CB 1.988 31.715 29.700 0.046 0.000 1.466 31 E HN 0.355 8.664 8.360 -0.086 0.000 0.502 32 V N -2.811 117.030 119.914 -0.123 0.000 3.670 32 V HA -0.385 3.772 4.120 -0.034 -0.058 0.524 32 V C -1.049 174.901 176.094 -0.241 0.000 0.682 32 V CA 1.498 63.734 62.300 -0.107 0.000 2.081 32 V CB -0.304 31.449 31.823 -0.117 0.000 2.492 32 V HN -0.334 7.833 8.190 -0.038 0.000 0.515 33 Y N 0.372 120.649 120.300 -0.037 0.000 2.657 33 Y HA 0.066 4.607 4.550 -0.014 0.000 0.268 33 Y C -0.537 175.356 175.900 -0.013 0.000 1.159 33 Y CA 1.323 59.410 58.100 -0.021 0.000 1.093 33 Y CB 2.957 41.402 38.460 -0.026 0.000 1.360 33 Y HN 0.038 8.392 8.280 0.124 0.000 0.522 34 G N -3.391 105.495 108.800 0.144 0.000 4.424 34 G HA2 0.035 4.033 3.960 0.064 0.000 0.287 34 G HA3 0.035 4.038 3.960 0.072 0.000 0.287 34 G C -0.901 174.027 174.900 0.046 0.000 1.023 34 G CA -1.174 43.972 45.100 0.076 0.000 0.790 34 G HN 0.024 8.326 8.290 0.155 0.082 0.468 35 T N 2.008 116.586 114.554 0.041 0.000 2.898 35 T HA 0.086 4.672 4.350 0.014 -0.228 0.301 35 T C 0.020 174.747 174.700 0.045 0.000 1.049 35 T CA 1.531 63.650 62.100 0.031 0.000 1.095 35 T CB 0.929 69.814 68.868 0.028 0.000 0.976 35 T HN -0.802 7.465 8.240 0.046 0.000 0.539 36 T N 6.917 121.494 114.554 0.039 0.000 3.243 36 T HA 0.277 4.912 4.350 0.034 -0.264 0.245 36 T C -0.787 173.940 174.700 0.046 0.000 1.263 36 T CA -0.844 61.277 62.100 0.035 0.000 1.228 36 T CB -0.732 68.148 68.868 0.019 0.000 1.097 36 T HN -0.227 8.029 8.240 0.028 0.000 0.628 37 c N 2.307 120.955 118.600 0.079 0.000 2.494 37 c HA -0.309 4.323 4.570 0.102 0.000 0.399 37 c C 0.667 174.772 174.090 0.026 0.000 1.388 37 c CA 0.929 57.304 56.329 0.077 0.000 1.657 37 c CB 0.080 42.640 42.510 0.083 0.000 2.585 37 c HN -0.350 7.880 8.230 0.100 0.059 0.601 38 T N 7.993 122.553 114.554 0.009 0.000 3.145 38 T HA 0.133 4.483 4.350 0.001 0.000 0.281 38 T C -0.608 174.083 174.700 -0.015 0.000 1.003 38 T CA -0.011 62.088 62.100 -0.002 0.000 0.901 38 T CB 1.266 70.134 68.868 0.001 0.000 1.112 38 T HN 0.316 8.562 8.240 0.010 0.000 0.535 39 G N 1.014 109.794 108.800 -0.032 0.000 2.511 39 G HA2 -0.178 3.997 3.960 -0.048 0.000 0.205 39 G HA3 -0.178 3.762 3.960 -0.034 0.000 0.205 39 G C -1.498 173.358 174.900 -0.074 0.000 1.098 39 G CA -0.043 45.029 45.100 -0.046 0.000 0.812 39 G HN -0.703 7.506 8.290 -0.037 0.058 0.497 40 S N -0.721 114.902 115.700 -0.127 0.000 2.900 40 S HA 0.578 5.105 4.470 -0.130 -0.134 0.320 40 S C -2.210 172.166 174.600 -0.372 0.000 1.130 40 S CA -1.127 56.961 58.200 -0.188 0.000 0.863 40 S CB 3.708 66.829 63.200 -0.132 0.000 1.295 40 S HN -0.579 7.649 8.310 -0.138 0.000 0.596 41 R N -3.078 117.137 120.500 -0.475 0.000 2.795 41 R HA 0.231 4.137 4.340 -0.722 0.000 0.268 41 R C -2.443 173.473 176.300 -0.640 0.000 1.041 41 R CA -0.553 55.196 56.100 -0.585 0.000 0.927 41 R CB 2.098 32.271 30.300 -0.212 0.000 1.235 41 R HN -0.366 7.826 8.270 -0.313 -0.110 0.463 42 F N -3.440 116.591 119.950 0.135 0.000 2.691 42 F HA 0.289 4.863 4.527 0.080 0.000 0.334 42 F C -1.179 174.688 175.800 0.111 0.000 1.107 42 F CA -1.768 56.290 58.000 0.097 0.000 0.991 42 F CB 2.929 41.971 39.000 0.069 0.000 1.400 42 F HN 0.004 8.261 8.300 -0.072 0.000 0.503 43 D N -0.293 120.292 120.400 0.308 0.000 3.361 43 D HA 0.116 4.926 4.640 0.190 -0.056 0.246 43 D C -0.790 175.592 176.300 0.137 0.000 1.395 43 D CA 0.418 54.532 54.000 0.190 0.000 0.839 43 D CB 1.270 42.158 40.800 0.148 0.000 1.469 43 D HN 0.426 8.989 8.370 0.322 0.000 0.636 44 G N 0.660 109.533 108.800 0.121 0.000 2.427 44 G HA2 -0.349 3.756 3.960 0.064 0.000 0.193 44 G HA3 -0.349 3.771 3.960 0.071 -0.117 0.193 44 G C -2.567 172.369 174.900 0.060 0.000 1.086 44 G CA 0.303 45.449 45.100 0.077 0.000 0.818 44 G HN 0.334 8.617 8.290 0.142 0.092 0.490 45 V N -6.401 113.537 119.914 0.040 0.000 3.145 45 V HA 1.005 5.261 4.120 0.012 -0.129 0.311 45 V C -1.847 174.225 176.094 -0.037 0.000 1.238 45 V CA -3.891 58.402 62.300 -0.013 0.000 1.066 45 V CB 3.248 35.022 31.823 -0.083 0.000 1.144 45 V HN -0.549 7.673 8.190 0.053 0.000 0.465 46 T N -0.163 114.359 114.554 -0.053 0.000 4.076 46 T HA 0.216 4.565 4.350 -0.002 0.000 0.222 46 T C -0.971 173.715 174.700 -0.023 0.000 1.008 46 T CA 0.059 62.150 62.100 -0.015 0.000 1.486 46 T CB 0.489 69.368 68.868 0.018 0.000 0.828 46 T HN 0.373 8.512 8.240 -0.062 0.064 0.625 47 I N 2.448 122.952 120.570 -0.109 0.000 3.156 47 I HA 0.546 4.892 4.170 -0.062 -0.213 0.306 47 I C -0.595 175.532 176.117 0.017 0.000 1.048 47 I CA -0.954 60.287 61.300 -0.099 0.000 1.207 47 I CB 2.304 40.148 38.000 -0.260 0.000 1.456 47 I HN -0.091 7.992 8.210 -0.211 0.000 0.616 48 T N -1.452 113.116 114.554 0.022 0.000 2.606 48 T HA 0.210 4.824 4.350 0.260 -0.108 0.232 48 T C -0.814 173.920 174.700 0.055 0.000 0.853 48 T CA -1.148 61.020 62.100 0.114 0.000 1.301 48 T CB 0.961 69.854 68.868 0.042 0.000 1.633 48 T HN -0.219 8.007 8.240 -0.024 0.000 0.448 49 T N 4.167 118.748 114.554 0.046 0.000 3.213 49 T HA -0.186 4.257 4.350 0.037 -0.070 0.235 49 T C -1.472 173.229 174.700 0.002 0.000 0.979 49 T CA 2.190 64.306 62.100 0.026 0.000 1.308 49 T CB -1.119 67.758 68.868 0.015 0.000 1.040 49 T HN 0.198 8.462 8.240 0.039 0.000 0.664 50 S N 3.774 119.470 115.700 -0.008 0.000 2.546 50 S HA 0.476 4.970 4.470 -0.023 -0.037 0.274 50 S C -2.019 172.563 174.600 -0.030 0.000 1.121 50 S CA -1.316 56.867 58.200 -0.030 0.000 0.887 50 S CB 2.468 65.632 63.200 -0.059 0.000 1.094 50 S HN 0.232 8.605 8.310 -0.001 -0.063 0.474 51 T N 6.305 120.840 114.554 -0.033 0.000 2.767 51 T HA 0.279 4.623 4.350 -0.010 0.000 0.288 51 T C -1.559 173.109 174.700 -0.053 0.000 0.963 51 T CA -0.226 61.859 62.100 -0.026 0.000 1.019 51 T CB 0.742 69.602 68.868 -0.015 0.000 0.923 51 T HN -0.147 8.073 8.240 -0.033 0.000 0.468 52 S N 4.131 119.807 115.700 -0.039 0.000 2.575 52 S HA 0.511 5.041 4.470 -0.104 -0.122 0.278 52 S C -0.897 173.692 174.600 -0.018 0.000 1.139 52 S CA -1.789 56.371 58.200 -0.067 0.000 0.954 52 S CB 1.942 65.087 63.200 -0.091 0.000 1.054 52 S HN 0.343 8.648 8.310 -0.008 0.000 0.483 53 T N 6.887 121.429 114.554 -0.019 0.000 2.801 53 T HA 0.130 4.481 4.350 0.001 0.000 0.306 53 T C -0.203 174.500 174.700 0.004 0.000 1.020 53 T CA 0.401 62.499 62.100 -0.002 0.000 0.948 53 T CB 0.551 69.420 68.868 0.002 0.000 0.962 53 T HN -0.009 8.110 8.240 -0.032 0.101 0.465 54 G N 7.519 116.321 108.800 0.003 0.000 2.349 54 G HA2 -0.442 3.511 3.960 -0.011 0.000 0.223 54 G HA3 -0.442 3.520 3.960 0.004 0.000 0.223 54 G C -2.007 172.910 174.900 0.028 0.000 0.736 54 G CA 0.564 45.667 45.100 0.004 0.000 1.073 54 G HN -0.007 8.283 8.290 -0.000 0.000 0.308 55 S N 1.030 116.757 115.700 0.046 0.000 2.689 55 S HA 0.058 4.688 4.470 0.118 -0.090 0.274 55 S C -1.411 173.284 174.600 0.158 0.000 1.176 55 S CA -1.694 56.565 58.200 0.097 0.000 1.014 55 S CB 2.701 65.907 63.200 0.011 0.000 1.071 55 S HN -0.115 8.216 8.310 0.036 0.000 0.478 56 R N 6.694 127.296 120.500 0.171 0.000 2.357 56 R HA -0.068 4.370 4.340 0.163 0.000 0.330 56 R C -0.023 176.448 176.300 0.285 0.000 1.102 56 R CA 0.258 56.471 56.100 0.188 0.000 0.974 56 R CB -0.402 29.973 30.300 0.126 0.000 1.002 56 R HN 0.458 8.974 8.270 0.156 -0.153 0.463 57 I N 4.316 125.108 120.570 0.370 0.000 3.680 57 I HA 0.024 4.604 4.170 0.413 -0.162 0.306 57 I C -0.329 175.937 176.117 0.248 0.000 1.260 57 I CA -1.819 59.680 61.300 0.331 0.000 1.201 57 I CB -1.484 36.642 38.000 0.210 0.000 1.009 57 I HN -0.424 8.080 8.210 0.491 0.000 0.467 58 S N 0.288 116.123 115.700 0.225 0.000 2.542 58 S HA -0.369 4.331 4.470 0.166 -0.131 0.287 58 S C -0.235 174.435 174.600 0.117 0.000 1.315 58 S CA 2.742 61.036 58.200 0.157 0.000 1.037 58 S CB 0.490 63.762 63.200 0.121 0.000 0.822 58 S HN -0.472 7.872 8.310 0.234 0.106 0.513 59 G N -1.045 107.808 108.800 0.089 0.000 2.368 59 G HA2 0.014 4.005 3.960 0.050 0.000 0.301 59 G HA3 0.014 4.012 3.960 0.063 0.000 0.301 59 G C -3.144 171.787 174.900 0.051 0.000 1.640 59 G CA -0.394 44.743 45.100 0.062 0.000 0.941 59 G HN -0.627 7.717 8.290 0.090 0.000 0.695 60 P HA -0.022 4.419 4.420 0.035 0.000 0.225 60 P C -0.753 176.563 177.300 0.027 0.000 1.768 60 P CA -0.472 62.646 63.100 0.031 0.000 0.943 60 P CB -1.943 29.771 31.700 0.023 0.000 1.936 61 G N -0.929 107.890 108.800 0.032 0.000 2.148 61 G HA2 -0.294 3.682 3.960 0.025 0.000 0.120 61 G HA3 -0.294 3.679 3.960 0.021 0.000 0.120 61 G C -0.375 174.541 174.900 0.027 0.000 1.034 61 G CA -0.521 44.595 45.100 0.026 0.000 0.710 61 G HN -0.142 8.082 8.290 0.039 0.089 0.495 62 c N 2.078 120.700 118.600 0.036 0.000 2.419 62 c HA -0.198 4.593 4.570 0.049 -0.192 0.398 62 c C -0.530 173.578 174.090 0.029 0.000 1.498 62 c CA -0.178 56.178 56.329 0.045 0.000 1.494 62 c CB -0.103 42.448 42.510 0.067 0.000 2.485 62 c HN -0.199 7.958 8.230 0.042 0.099 0.608 63 K N 6.547 126.968 120.400 0.035 0.000 2.203 63 K HA 0.231 4.555 4.320 0.008 0.000 0.251 63 K C -1.199 175.421 176.600 0.033 0.000 0.944 63 K CA -1.925 54.374 56.287 0.021 0.000 0.829 63 K CB 1.642 34.153 32.500 0.018 0.000 1.125 63 K HN 0.088 8.365 8.250 0.045 0.000 0.430 64 I N 0.795 121.369 120.570 0.007 0.000 2.685 64 I HA 0.193 4.388 4.170 0.043 0.000 0.289 64 I C -1.872 174.238 176.117 -0.012 0.000 1.292 64 I CA 0.195 61.500 61.300 0.008 0.000 1.050 64 I CB 3.623 41.605 38.000 -0.029 0.000 1.301 64 I HN -0.106 8.100 8.210 -0.006 0.000 0.425 65 S N 7.577 123.274 115.700 -0.004 0.000 2.746 65 S HA 0.735 5.193 4.470 -0.021 0.000 0.273 65 S C -0.391 174.203 174.600 -0.010 0.000 1.172 65 S CA -1.450 56.741 58.200 -0.015 0.000 1.116 65 S CB 1.459 64.647 63.200 -0.021 0.000 1.057 65 S HN 0.331 8.648 8.310 0.012 0.000 0.483 66 T N 2.229 116.775 114.554 -0.014 0.000 2.995 66 T HA -0.433 4.176 4.350 -0.011 -0.266 0.456 66 T C -1.936 172.761 174.700 -0.005 0.000 0.777 66 T CA 1.005 63.099 62.100 -0.009 0.000 2.404 66 T CB -2.198 66.666 68.868 -0.007 0.000 1.682 66 T HN 0.298 8.528 8.240 -0.017 0.000 0.624 67 c N 1.861 120.450 118.600 -0.019 0.000 2.446 67 c HA 0.270 4.846 4.570 0.011 0.000 0.329 67 c C -1.283 172.784 174.090 -0.038 0.000 1.166 67 c CA -1.091 55.229 56.329 -0.015 0.000 1.341 67 c CB 1.944 44.440 42.510 -0.023 0.000 1.970 67 c HN 0.080 8.291 8.230 -0.032 0.000 0.452 68 I N 8.879 129.440 120.570 -0.014 0.000 2.213 68 I HA 0.061 4.330 4.170 -0.028 -0.115 0.295 68 I C -0.648 175.456 176.117 -0.021 0.000 1.172 68 I CA -0.326 60.964 61.300 -0.018 0.000 1.443 68 I CB -1.363 36.637 38.000 0.000 0.000 1.491 68 I HN 0.480 8.693 8.210 0.005 0.000 0.652 69 I N 6.714 127.238 120.570 -0.076 0.000 2.612 69 I HA 0.402 4.761 4.170 -0.004 -0.192 0.295 69 I C 0.081 176.170 176.117 -0.047 0.000 1.011 69 I CA -0.852 60.394 61.300 -0.090 0.000 1.326 69 I CB 1.818 39.603 38.000 -0.359 0.000 1.427 69 I HN 0.870 8.895 8.210 -0.110 0.119 0.537 70 T N 7.014 121.570 114.554 0.003 0.000 3.348 70 T HA 0.061 4.492 4.350 -0.001 -0.081 0.328 70 T C -0.253 174.471 174.700 0.039 0.000 0.913 70 T CA -0.162 61.946 62.100 0.014 0.000 1.043 70 T CB 0.789 69.669 68.868 0.019 0.000 1.021 70 T HN 0.678 8.832 8.240 0.041 0.110 0.461 71 G N 6.681 115.504 108.800 0.038 0.000 2.165 71 G HA2 -0.263 3.863 3.960 0.044 0.000 0.226 71 G HA3 -0.263 3.728 3.960 0.051 0.000 0.226 71 G C -0.274 174.686 174.900 0.100 0.000 1.035 71 G CA 0.236 45.369 45.100 0.055 0.000 0.744 71 G HN 0.930 9.116 8.290 0.020 0.116 0.501 72 G N -3.781 105.097 108.800 0.131 0.000 2.143 72 G HA2 -0.346 3.817 3.960 0.338 0.000 0.248 72 G HA3 -0.346 3.830 3.960 0.236 -0.074 0.248 72 G C -1.701 173.476 174.900 0.462 0.000 0.991 72 G CA 0.368 45.641 45.100 0.288 0.000 0.689 72 G HN -0.389 7.944 8.290 0.072 0.000 0.522 73 V N -6.748 113.369 119.914 0.339 0.000 2.531 73 V HA 0.544 4.880 4.120 0.360 0.000 0.301 73 V C -2.723 173.566 176.094 0.325 0.000 1.034 73 V CA -5.212 57.286 62.300 0.331 0.000 0.865 73 V CB 0.862 32.779 31.823 0.156 0.000 0.995 73 V HN -0.742 7.517 8.190 0.194 0.047 0.424 74 P HA 0.141 4.705 4.420 0.241 0.000 0.279 74 P C -1.364 176.029 177.300 0.156 0.000 1.239 74 P CA -0.943 62.363 63.100 0.343 0.000 0.789 74 P CB 0.702 32.671 31.700 0.447 0.000 0.933 75 A N 3.231 126.108 122.820 0.095 0.000 2.264 75 A HA 0.335 4.691 4.320 0.059 0.000 0.304 75 A C -1.182 176.434 177.584 0.053 0.000 1.100 75 A CA -2.513 49.560 52.037 0.060 0.000 0.839 75 A CB -0.224 18.799 19.000 0.037 0.000 1.121 75 A HN -0.368 7.829 8.150 0.080 0.000 0.496 76 P HA 0.009 4.450 4.420 0.034 0.000 0.238 76 P C -1.611 175.705 177.300 0.026 0.000 1.729 76 P CA 0.124 63.243 63.100 0.031 0.000 1.055 76 P CB -1.640 30.075 31.700 0.024 0.000 1.980 77 S N 1.845 117.563 115.700 0.030 0.000 2.437 77 S HA 0.151 4.632 4.470 0.018 0.000 0.305 77 S C 0.427 175.039 174.600 0.021 0.000 1.109 77 S CA -1.524 56.689 58.200 0.022 0.000 1.099 77 S CB 1.653 64.866 63.200 0.022 0.000 1.004 77 S HN 0.151 8.427 8.310 0.039 0.057 0.475 78 A N 6.564 129.393 122.820 0.015 0.000 2.239 78 A HA -0.105 4.224 4.320 0.014 0.000 0.209 78 A C -0.066 177.524 177.584 0.010 0.000 1.171 78 A CA 1.522 53.566 52.037 0.012 0.000 0.768 78 A CB -0.278 18.727 19.000 0.008 0.000 0.790 78 A HN 0.728 8.885 8.150 0.013 0.000 0.478 79 A N -3.157 119.669 122.820 0.011 0.000 2.095 79 A HA 0.088 4.410 4.320 0.004 0.000 0.212 79 A C -0.413 177.178 177.584 0.010 0.000 1.162 79 A CA 0.130 52.171 52.037 0.007 0.000 0.753 79 A CB 0.269 19.272 19.000 0.004 0.000 0.840 79 A HN -0.220 7.848 8.150 0.012 0.089 0.468 80 c N -2.106 116.506 118.600 0.020 0.000 2.639 80 c HA 0.106 4.929 4.570 0.024 -0.238 0.360 80 c C 0.382 174.493 174.090 0.034 0.000 1.351 80 c CA -0.230 56.118 56.329 0.032 0.000 2.408 80 c CB -0.023 42.518 42.510 0.052 0.000 2.517 80 c HN -0.681 7.562 8.230 0.022 0.000 0.696 81 K N 1.868 122.294 120.400 0.043 0.000 2.306 81 K HA -0.016 4.318 4.320 0.023 0.000 0.200 81 K C 0.133 176.759 176.600 0.042 0.000 1.083 81 K CA 0.402 56.709 56.287 0.034 0.000 0.959 81 K CB 0.938 33.453 32.500 0.026 0.000 0.994 81 K HN 0.111 8.394 8.250 0.055 0.000 0.492 82 I N 0.303 120.915 120.570 0.071 0.000 7.277 82 I HA -0.292 3.922 4.170 0.072 0.000 0.126 82 I C -1.026 175.100 176.117 0.014 0.000 1.720 82 I CA 0.320 61.652 61.300 0.052 0.000 2.268 82 I CB -2.898 35.127 38.000 0.043 0.000 3.404 82 I HN -0.054 8.216 8.210 0.099 0.000 0.234 83 S N 3.318 119.027 115.700 0.014 0.000 3.600 83 S HA 0.032 4.499 4.470 -0.005 0.000 0.179 83 S C 0.454 175.049 174.600 -0.008 0.000 0.816 83 S CA 0.213 58.413 58.200 0.001 0.000 0.916 83 S CB 1.524 64.728 63.200 0.008 0.000 1.164 83 S HN 0.184 8.513 8.310 0.031 0.000 0.709 84 G N 1.311 110.112 108.800 0.002 0.000 3.959 84 G HA2 0.336 4.289 3.960 -0.012 0.000 0.298 84 G HA3 0.336 4.298 3.960 0.003 0.000 0.298 84 G C -2.150 172.754 174.900 0.006 0.000 1.211 84 G CA -0.322 44.777 45.100 -0.001 0.000 1.001 84 G HN 0.083 8.380 8.290 0.011 0.000 0.561 85 c N -1.100 117.501 118.600 0.002 0.000 3.161 85 c HA 0.900 5.495 4.570 0.041 0.000 0.330 85 c C -1.889 172.145 174.090 -0.093 0.000 1.396 85 c CA -1.553 54.794 56.329 0.030 0.000 1.536 85 c CB 2.828 45.418 42.510 0.134 0.000 1.978 85 c HN -0.400 7.747 8.230 -0.013 0.075 0.454 86 T N 0.995 115.489 114.554 -0.101 0.000 2.831 86 T HA 0.155 3.897 4.350 -1.013 0.000 0.333 86 T C -2.278 172.332 174.700 -0.150 0.000 1.684 86 T CA -0.070 61.748 62.100 -0.470 0.000 1.049 86 T CB 0.802 69.536 68.868 -0.223 0.000 1.518 86 T HN 0.037 8.348 8.240 0.118 0.000 0.491 87 F N 1.327 121.298 119.950 0.035 0.000 2.593 87 F HA 0.740 5.606 4.527 0.063 -0.301 0.320 87 F C -0.338 175.485 175.800 0.039 0.000 1.060 87 F CA -2.982 55.047 58.000 0.049 0.000 0.940 87 F CB 2.501 41.532 39.000 0.052 0.000 1.268 87 F HN 0.266 7.999 8.300 -0.946 0.000 0.475 88 S N 0.958 116.790 115.700 0.221 0.000 3.082 88 S HA -0.020 4.506 4.470 0.093 0.000 0.253 88 S C -0.773 173.889 174.600 0.104 0.000 0.961 88 S CA -0.347 57.924 58.200 0.117 0.000 1.129 88 S CB 1.297 64.544 63.200 0.078 0.000 1.083 88 S HN 0.148 8.705 8.310 0.254 -0.094 0.605 89 A N -0.395 122.503 122.820 0.130 0.000 1.977 89 A HA -0.325 4.209 4.320 0.081 -0.165 0.256 89 A C -0.807 176.807 177.584 0.051 0.000 1.365 89 A CA 1.003 53.089 52.037 0.081 0.000 0.721 89 A CB -1.298 17.741 19.000 0.064 0.000 1.192 89 A HN -0.214 8.050 8.150 0.191 0.000 0.289 90 N N 0.000 118.727 118.700 0.045 0.000 1.763 90 N HA 0.000 4.748 4.740 0.014 0.000 0.220 90 N CA 0.000 53.056 53.050 0.010 0.000 0.885 90 N CB 0.000 38.484 38.487 -0.006 0.000 1.341 90 N HN 0.000 8.447 8.380 0.063 -0.029 0.667