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 2axx_1_A DATA FIRST_RESID 1 DATA SEQUENCE DKDVKYYTLE EIQKHKDSKS TWVILHHKVY DLTKFLEEHP GGEEVLREQA DATA SEQUENCE GGDATENFED VGHSTDAREL SKTYIIGELH PDDRSKIAKP SETL 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 4.675 4.640 0.058 0.000 0.175 1 D C 0.000 176.332 176.300 0.054 0.000 2.045 1 D CA 0.000 54.029 54.000 0.049 0.000 0.868 1 D CB 0.000 40.818 40.800 0.030 0.000 0.688 2 K N -2.370 118.072 120.400 0.071 0.000 3.311 2 K HA -0.382 3.993 4.320 0.091 0.000 0.270 2 K C -1.562 175.061 176.600 0.038 0.000 0.927 2 K CA 1.138 57.465 56.287 0.067 0.000 0.706 2 K CB -1.177 31.359 32.500 0.059 0.000 1.418 2 K HN 0.040 8.343 8.250 0.088 0.000 0.459 3 D N -2.452 117.964 120.400 0.026 0.000 2.614 3 D HA 0.087 4.722 4.640 -0.008 0.000 0.129 3 D C 0.424 176.692 176.300 -0.054 0.000 1.441 3 D CA 0.673 54.669 54.000 -0.006 0.000 1.519 3 D CB 0.476 41.280 40.800 0.006 0.000 1.929 3 D HN -0.249 8.146 8.370 0.041 0.000 0.204 4 V N 0.272 120.126 119.914 -0.100 0.000 2.951 4 V HA -0.223 3.746 4.120 -0.252 0.000 0.255 4 V C -0.461 175.454 176.094 -0.299 0.000 1.088 4 V CA 1.655 63.783 62.300 -0.285 0.000 1.109 4 V CB 0.314 31.833 31.823 -0.507 0.000 0.724 4 V HN 0.108 8.271 8.190 -0.046 0.000 0.471 5 K N -4.537 115.815 120.400 -0.079 0.000 3.585 5 K HA -0.287 4.218 4.320 0.309 0.000 0.275 5 K C -1.634 175.083 176.600 0.195 0.000 1.026 5 K CA 0.630 56.995 56.287 0.129 0.000 0.800 5 K CB -1.943 30.596 32.500 0.065 0.000 1.401 5 K HN -0.107 8.094 8.250 -0.021 0.036 0.453 6 Y N -1.275 119.143 120.300 0.196 0.000 2.383 6 Y HA 0.406 5.281 4.550 0.185 -0.213 0.344 6 Y C 0.508 176.546 175.900 0.230 0.000 0.986 6 Y CA -0.679 57.537 58.100 0.194 0.000 1.175 6 Y CB 0.657 39.165 38.460 0.081 0.000 1.152 6 Y HN -0.486 7.962 8.280 0.280 0.000 0.511 7 Y N 4.492 124.978 120.300 0.309 0.000 2.446 7 Y HA 0.249 4.900 4.550 0.168 0.000 0.345 7 Y C -0.132 175.865 175.900 0.162 0.000 0.984 7 Y CA -1.151 57.068 58.100 0.199 0.000 1.058 7 Y CB 3.709 42.273 38.460 0.173 0.000 1.220 7 Y HN 0.524 9.164 8.280 0.599 0.000 0.455 8 T N 0.573 115.198 114.554 0.118 0.000 2.882 8 T HA 0.063 4.467 4.350 0.089 0.000 0.287 8 T C 0.934 175.690 174.700 0.093 0.000 1.014 8 T CA -1.695 60.424 62.100 0.032 0.000 1.049 8 T CB 1.310 70.077 68.868 -0.168 0.000 1.001 8 T HN 0.218 8.467 8.240 0.015 0.000 0.525 9 L N 1.734 123.004 121.223 0.077 0.000 1.990 9 L HA -0.374 4.031 4.340 0.109 0.000 0.213 9 L C 2.020 178.934 176.870 0.073 0.000 1.072 9 L CA 4.153 59.044 54.840 0.084 0.000 0.755 9 L CB -1.467 40.633 42.059 0.068 0.000 0.889 9 L HN 0.706 8.972 8.230 0.061 0.000 0.432 10 E N -2.828 117.399 120.200 0.044 0.000 2.077 10 E HA -0.445 3.931 4.350 0.044 0.000 0.193 10 E C 1.498 178.133 176.600 0.058 0.000 0.989 10 E CA 3.090 59.513 56.400 0.039 0.000 0.800 10 E CB -0.416 29.292 29.700 0.013 0.000 0.746 10 E HN 0.169 8.544 8.360 0.026 0.000 0.452 11 E N -1.052 119.186 120.200 0.063 0.000 2.049 11 E HA -0.268 4.140 4.350 0.097 0.000 0.198 11 E C 2.742 179.441 176.600 0.165 0.000 1.007 11 E CA 2.466 58.932 56.400 0.110 0.000 0.809 11 E CB -0.304 29.453 29.700 0.094 0.000 0.749 11 E HN -0.771 7.611 8.360 0.038 0.000 0.450 12 I N 0.315 120.970 120.570 0.141 0.000 2.361 12 I HA -0.452 3.679 4.170 -0.064 0.000 0.251 12 I C 2.096 178.294 176.117 0.135 0.000 1.133 12 I CA 3.999 65.364 61.300 0.109 0.000 1.413 12 I CB -0.181 37.919 38.000 0.166 0.000 1.073 12 I HN 0.293 8.594 8.210 0.153 0.000 0.424 13 Q N 0.287 120.154 119.800 0.110 0.000 2.561 13 Q HA -0.222 4.394 4.340 0.087 -0.224 0.217 13 Q C 0.761 176.804 176.000 0.072 0.000 0.980 13 Q CA 1.958 57.812 55.803 0.085 0.000 0.927 13 Q CB -0.216 28.559 28.738 0.062 0.000 0.980 13 Q HN 0.029 8.169 8.270 0.102 0.191 0.525 14 K N -3.486 116.973 120.400 0.099 0.000 2.414 14 K HA 0.161 4.485 4.320 0.006 0.000 0.204 14 K C -0.514 176.072 176.600 -0.023 0.000 1.026 14 K CA -0.675 55.638 56.287 0.044 0.000 1.108 14 K CB 0.766 33.287 32.500 0.035 0.000 0.855 14 K HN -0.237 7.894 8.250 0.153 0.211 0.517 15 H N 3.033 121.998 119.070 -0.175 0.000 2.556 15 H HA 0.175 4.490 4.556 -0.401 0.000 0.240 15 H C -1.771 173.462 175.328 -0.159 0.000 1.543 15 H CA -0.168 55.675 56.048 -0.342 0.000 1.287 15 H CB -0.776 28.549 29.762 -0.728 0.000 1.529 15 H HN 0.017 8.230 8.280 0.172 0.171 0.553 16 K N 0.610 120.969 120.400 -0.068 0.000 2.932 16 K HA 0.346 4.777 4.320 0.023 -0.098 0.194 16 K C -0.880 175.695 176.600 -0.042 0.000 1.132 16 K CA -1.071 55.207 56.287 -0.014 0.000 1.071 16 K CB 0.771 33.282 32.500 0.019 0.000 0.727 16 K HN -0.583 7.587 8.250 -0.133 0.000 0.441 17 D N 1.330 121.672 120.400 -0.096 0.000 2.356 17 D HA -0.042 4.558 4.640 -0.067 0.000 0.258 17 D C -0.318 175.959 176.300 -0.039 0.000 1.279 17 D CA 0.080 54.030 54.000 -0.083 0.000 1.016 17 D CB 1.897 42.617 40.800 -0.133 0.000 1.107 17 D HN -0.422 7.851 8.370 -0.161 0.000 0.544 18 S N 0.036 115.717 115.700 -0.032 0.000 2.481 18 S HA -0.194 4.275 4.470 -0.001 0.000 0.282 18 S C -0.107 174.492 174.600 -0.002 0.000 1.243 18 S CA 2.021 60.215 58.200 -0.011 0.000 1.078 18 S CB -0.132 63.061 63.200 -0.011 0.000 0.916 18 S HN 0.150 8.433 8.310 -0.044 0.000 0.495 19 K N 4.075 124.487 120.400 0.021 0.000 3.125 19 K HA -0.348 4.007 4.320 0.057 0.000 0.268 19 K C -1.997 174.637 176.600 0.056 0.000 1.078 19 K CA 1.121 57.433 56.287 0.042 0.000 0.775 19 K CB -1.460 31.061 32.500 0.035 0.000 1.253 19 K HN 0.589 8.853 8.250 0.024 0.000 0.486 20 S N -2.064 113.668 115.700 0.054 0.000 2.564 20 S HA 0.284 4.853 4.470 0.165 0.000 0.141 20 S C -1.846 172.820 174.600 0.109 0.000 1.474 20 S CA -0.140 58.098 58.200 0.065 0.000 1.236 20 S CB 1.883 65.024 63.200 -0.097 0.000 1.481 20 S HN -0.546 7.790 8.310 0.043 0.000 0.397 21 T N 6.074 120.772 114.554 0.239 0.000 2.770 21 T HA 0.283 4.755 4.350 0.202 0.000 0.297 21 T C -1.453 173.519 174.700 0.454 0.000 0.997 21 T CA 0.448 62.703 62.100 0.258 0.000 0.949 21 T CB 0.790 69.755 68.868 0.161 0.000 0.941 21 T HN -0.528 7.865 8.240 0.254 0.000 0.457 22 W N 7.347 128.689 121.300 0.070 0.000 2.576 22 W HA 0.656 5.476 4.660 0.039 -0.137 0.360 22 W C -1.390 175.147 176.519 0.031 0.000 1.109 22 W CA -2.289 55.081 57.345 0.041 0.000 1.237 22 W CB 3.084 32.549 29.460 0.008 0.000 1.369 22 W HN -0.111 8.337 8.180 0.447 0.000 0.609 23 V N -5.722 114.297 119.914 0.174 0.000 2.924 23 V HA 0.494 4.688 4.120 0.123 0.000 0.300 23 V C -1.991 174.150 176.094 0.079 0.000 1.227 23 V CA -1.577 60.786 62.300 0.106 0.000 0.954 23 V CB 2.961 34.812 31.823 0.046 0.000 1.055 23 V HN 0.747 8.979 8.190 0.070 0.000 0.429 24 I N 0.208 120.820 120.570 0.070 0.000 2.417 24 I HA 0.576 4.951 4.170 0.018 -0.194 0.283 24 I C -0.674 175.483 176.117 0.066 0.000 1.121 24 I CA -1.592 59.742 61.300 0.057 0.000 1.211 24 I CB -0.742 37.299 38.000 0.068 0.000 1.492 24 I HN 0.066 8.319 8.210 0.071 0.000 0.522 25 L N 6.140 127.444 121.223 0.135 0.000 2.418 25 L HA 0.164 4.453 4.340 -0.086 0.000 0.274 25 L C 0.516 177.506 176.870 0.200 0.000 1.135 25 L CA 0.276 55.141 54.840 0.042 0.000 0.870 25 L CB -1.269 40.640 42.059 -0.251 0.000 1.154 25 L HN -0.305 8.118 8.230 0.322 0.000 0.462 26 H N 2.193 121.237 119.070 -0.044 0.000 1.562 26 H HA -0.422 3.990 4.556 -0.239 0.000 0.090 26 H C 0.117 175.293 175.328 -0.252 0.000 0.613 26 H CA 3.338 59.289 56.048 -0.161 0.000 1.889 26 H CB -0.994 28.729 29.762 -0.066 0.000 2.240 26 H HN 1.083 9.223 8.280 -0.233 0.000 0.959 27 H N -1.342 117.840 119.070 0.187 0.000 3.038 27 H HA 0.109 4.709 4.556 0.073 0.000 0.238 27 H C -1.926 173.408 175.328 0.009 0.000 1.246 27 H CA -0.543 55.557 56.048 0.087 0.000 0.966 27 H CB 1.717 31.531 29.762 0.087 0.000 2.394 27 H HN -0.179 8.264 8.280 0.272 0.000 0.633 28 K N 0.312 120.730 120.400 0.031 0.000 2.468 28 K HA 0.411 4.590 4.320 -0.235 0.000 0.252 28 K C -1.989 174.272 176.600 -0.564 0.000 0.932 28 K CA -1.945 54.156 56.287 -0.310 0.000 0.794 28 K CB 3.160 35.390 32.500 -0.451 0.000 1.241 28 K HN -0.064 8.246 8.250 0.100 0.000 0.428 29 V N 4.027 123.593 119.914 -0.579 0.000 2.385 29 V HA 0.070 4.121 4.120 -0.324 -0.125 0.269 29 V C -0.937 174.680 176.094 -0.795 0.000 1.043 29 V CA -0.809 61.175 62.300 -0.525 0.000 0.906 29 V CB -0.959 30.622 31.823 -0.403 0.000 0.995 29 V HN 0.637 8.403 8.190 -0.518 0.113 0.467 30 Y N 7.118 127.204 120.300 -0.358 0.000 2.360 30 Y HA 0.283 4.773 4.550 -0.343 -0.146 0.337 30 Y C -1.435 174.183 175.900 -0.472 0.000 1.039 30 Y CA -1.205 56.684 58.100 -0.352 0.000 1.109 30 Y CB 2.682 40.991 38.460 -0.250 0.000 1.201 30 Y HN 1.028 9.195 8.280 -0.188 0.000 0.458 31 D N 1.440 121.626 120.400 -0.357 0.000 2.280 31 D HA 0.238 4.579 4.640 -0.500 0.000 0.236 31 D C -1.188 175.112 176.300 0.000 0.000 1.082 31 D CA -0.869 52.906 54.000 -0.375 0.000 0.834 31 D CB 1.536 42.061 40.800 -0.458 0.000 1.100 31 D HN -0.192 8.046 8.370 -0.221 0.000 0.486 32 L N 3.522 124.827 121.223 0.137 0.000 3.066 32 L HA 0.440 5.014 4.340 0.390 0.000 0.265 32 L C 1.746 178.785 176.870 0.283 0.000 1.232 32 L CA -1.161 53.859 54.840 0.299 0.000 1.031 32 L CB 0.060 42.313 42.059 0.323 0.000 1.379 32 L HN 0.169 8.486 8.230 0.145 0.000 0.563 33 T N 4.269 118.956 114.554 0.222 0.000 2.635 33 T HA -0.383 4.080 4.350 0.188 0.000 0.267 33 T C 1.571 176.371 174.700 0.167 0.000 1.040 33 T CA 5.342 67.558 62.100 0.194 0.000 1.156 33 T CB -0.254 68.733 68.868 0.198 0.000 0.863 33 T HN 0.754 9.510 8.240 0.199 -0.396 0.430 34 K N -0.805 119.692 120.400 0.160 0.000 2.504 34 K HA 0.011 4.407 4.320 0.128 0.000 0.199 34 K C -0.221 176.544 176.600 0.275 0.000 1.028 34 K CA 0.332 56.710 56.287 0.151 0.000 1.164 34 K CB -0.471 32.075 32.500 0.077 0.000 0.877 34 K HN 0.141 8.475 8.250 0.140 0.000 0.508 35 F N -0.190 119.837 119.950 0.130 0.000 2.767 35 F HA 0.250 4.903 4.527 0.210 0.000 0.323 35 F C -0.042 175.850 175.800 0.153 0.000 1.091 35 F CA -1.360 56.758 58.000 0.197 0.000 1.192 35 F CB 1.988 41.185 39.000 0.329 0.000 1.056 35 F HN -0.167 8.125 8.300 0.362 0.225 0.571 36 L N 0.773 122.051 121.223 0.091 0.000 1.978 36 L HA -0.515 3.793 4.340 -0.053 0.000 0.218 36 L C 2.083 178.915 176.870 -0.064 0.000 1.075 36 L CA 4.461 59.296 54.840 -0.008 0.000 0.767 36 L CB -0.834 41.252 42.059 0.045 0.000 0.890 36 L HN -0.574 7.757 8.230 0.169 0.000 0.434 37 E N -3.537 116.652 120.200 -0.019 0.000 2.076 37 E HA -0.291 4.043 4.350 -0.025 0.000 0.190 37 E C 1.308 177.871 176.600 -0.062 0.000 0.979 37 E CA 2.529 58.914 56.400 -0.024 0.000 0.807 37 E CB -0.283 29.422 29.700 0.009 0.000 0.761 37 E HN 0.165 8.539 8.360 0.023 0.000 0.454 38 E N -2.409 117.768 120.200 -0.038 0.000 2.130 38 E HA -0.295 4.078 4.350 0.038 0.000 0.196 38 E C 0.276 176.760 176.600 -0.193 0.000 0.998 38 E CA 1.547 57.951 56.400 0.006 0.000 0.806 38 E CB 0.085 29.939 29.700 0.257 0.000 0.738 38 E HN -0.195 8.178 8.360 0.023 0.000 0.459 39 H N 1.190 119.719 119.070 -0.902 0.000 3.216 39 H HA -0.118 3.625 4.556 -1.355 0.000 0.283 39 H C -1.235 173.889 175.328 -0.339 0.000 0.921 39 H CA -1.384 54.024 56.048 -1.067 0.000 1.419 39 H CB 0.671 29.729 29.762 -1.173 0.000 1.460 39 H HN -0.193 7.490 8.280 -0.791 0.122 0.553 40 P HA -0.038 4.251 4.420 -0.217 0.000 0.249 40 P C -1.256 175.736 177.300 -0.514 0.000 1.737 40 P CA 0.321 63.220 63.100 -0.335 0.000 1.128 40 P CB -1.598 29.999 31.700 -0.172 0.000 1.942 41 G N 1.486 110.023 108.800 -0.439 0.000 3.953 41 G HA2 -0.019 3.832 3.960 -0.183 0.000 0.175 41 G HA3 -0.019 3.695 3.960 -0.411 0.000 0.175 41 G C -1.303 173.588 174.900 -0.015 0.000 0.875 41 G CA 0.329 45.263 45.100 -0.278 0.000 0.908 41 G HN 0.389 8.445 8.290 -0.314 0.045 0.367 42 G N -0.634 108.222 108.800 0.094 0.000 2.354 42 G HA2 -0.131 3.844 3.960 0.025 0.000 0.582 42 G HA3 -0.131 3.880 3.960 0.084 0.000 0.582 42 G C -2.097 172.873 174.900 0.116 0.000 1.316 42 G CA -0.244 44.912 45.100 0.093 0.000 0.995 42 G HN -0.516 7.683 8.290 0.032 0.111 0.573 43 E N 0.958 121.178 120.200 0.034 0.000 2.127 43 E HA -0.146 4.293 4.350 -0.032 -0.108 0.191 43 E C 1.743 178.350 176.600 0.012 0.000 0.964 43 E CA 1.938 58.340 56.400 0.003 0.000 0.832 43 E CB 0.530 30.236 29.700 0.009 0.000 0.790 43 E HN 0.283 8.659 8.360 0.027 0.000 0.465 44 E N -0.909 119.306 120.200 0.025 0.000 2.058 44 E HA -0.299 4.065 4.350 0.023 0.000 0.194 44 E C 1.837 178.454 176.600 0.030 0.000 0.997 44 E CA 3.565 59.981 56.400 0.026 0.000 0.801 44 E CB -0.473 29.242 29.700 0.025 0.000 0.746 44 E HN 0.307 8.682 8.360 0.025 0.000 0.450 45 V N -4.038 115.902 119.914 0.042 0.000 2.380 45 V HA -0.331 3.821 4.120 0.054 0.000 0.251 45 V C 1.413 177.521 176.094 0.024 0.000 1.063 45 V CA 2.862 65.194 62.300 0.054 0.000 1.055 45 V CB -0.573 31.313 31.823 0.105 0.000 0.657 45 V HN -0.139 8.083 8.190 0.052 0.000 0.455 46 L N -2.267 118.939 121.223 -0.028 0.000 2.131 46 L HA -0.140 4.176 4.340 -0.040 0.000 0.206 46 L C 2.127 179.006 176.870 0.016 0.000 1.087 46 L CA 2.027 56.840 54.840 -0.045 0.000 0.767 46 L CB -0.892 41.099 42.059 -0.113 0.000 0.917 46 L HN -0.364 7.690 8.230 -0.024 0.162 0.441 47 R N -3.133 117.381 120.500 0.024 0.000 2.310 47 R HA -0.125 4.245 4.340 0.051 0.000 0.202 47 R C 1.768 178.090 176.300 0.037 0.000 0.933 47 R CA -0.111 56.012 56.100 0.038 0.000 1.054 47 R CB -0.469 29.852 30.300 0.034 0.000 0.985 47 R HN 0.022 8.107 8.270 0.015 0.194 0.489 48 E N -0.305 119.917 120.200 0.036 0.000 2.017 48 E HA -0.247 4.122 4.350 0.031 0.000 0.193 48 E C 1.073 177.695 176.600 0.037 0.000 0.997 48 E CA 2.801 59.223 56.400 0.035 0.000 0.804 48 E CB -0.029 29.694 29.700 0.039 0.000 0.757 48 E HN -0.128 8.183 8.360 0.033 0.068 0.448 49 Q N -3.127 116.699 119.800 0.044 0.000 2.389 49 Q HA 0.015 4.380 4.340 0.041 0.000 0.198 49 Q C -0.086 175.948 176.000 0.056 0.000 0.967 49 Q CA -0.064 55.767 55.803 0.046 0.000 0.863 49 Q CB 1.127 29.893 28.738 0.047 0.000 0.987 49 Q HN 0.167 8.464 8.270 0.046 0.000 0.557 50 A N -2.583 120.278 122.820 0.068 0.000 6.861 50 A HA -0.338 4.163 4.320 0.110 -0.115 0.278 50 A C -0.047 177.602 177.584 0.108 0.000 2.084 50 A CA 0.593 52.689 52.037 0.098 0.000 0.701 50 A CB -0.643 18.416 19.000 0.099 0.000 1.283 50 A HN -0.159 8.028 8.150 0.062 0.000 0.398 51 G N -1.435 107.459 108.800 0.158 0.000 2.332 51 G HA2 -0.437 3.671 3.960 0.223 0.000 0.277 51 G HA3 -0.437 3.676 3.960 0.141 -0.069 0.277 51 G C -0.996 173.974 174.900 0.117 0.000 0.884 51 G CA 1.070 46.267 45.100 0.162 0.000 1.251 51 G HN 0.207 8.526 8.290 0.209 0.097 0.462 52 G N -1.740 107.125 108.800 0.108 0.000 2.316 52 G HA2 -0.125 3.884 3.960 0.082 0.000 0.296 52 G HA3 -0.125 3.875 3.960 0.068 0.000 0.296 52 G C -2.800 172.137 174.900 0.063 0.000 1.399 52 G CA -0.430 44.717 45.100 0.079 0.000 0.833 52 G HN -0.889 7.472 8.290 0.117 0.000 0.565 53 D N 0.660 121.087 120.400 0.045 0.000 2.429 53 D HA -0.077 4.756 4.640 0.013 -0.185 0.253 53 D C 0.724 177.029 176.300 0.008 0.000 1.294 53 D CA -0.237 53.773 54.000 0.017 0.000 1.063 53 D CB -0.690 40.113 40.800 0.005 0.000 1.096 53 D HN 0.133 8.532 8.370 0.048 0.000 0.516 54 A N 7.510 130.333 122.820 0.006 0.000 2.235 54 A HA -0.039 4.301 4.320 0.034 0.000 0.208 54 A C 0.990 178.585 177.584 0.018 0.000 1.172 54 A CA 1.060 53.106 52.037 0.016 0.000 0.786 54 A CB -0.285 18.724 19.000 0.015 0.000 0.804 54 A HN 0.087 8.223 8.150 0.007 0.019 0.479 55 T N 2.100 116.628 114.554 -0.044 0.000 2.699 55 T HA -0.482 3.881 4.350 0.021 0.000 0.268 55 T C 1.270 175.981 174.700 0.019 0.000 1.036 55 T CA 5.575 67.638 62.100 -0.062 0.000 1.147 55 T CB -0.638 68.041 68.868 -0.316 0.000 0.862 55 T HN 0.624 9.148 8.240 -0.071 -0.327 0.446 56 E N 0.665 120.866 120.200 0.002 0.000 2.068 56 E HA -0.461 3.891 4.350 0.005 0.000 0.207 56 E C 1.985 178.620 176.600 0.059 0.000 1.032 56 E CA 4.146 60.558 56.400 0.021 0.000 0.839 56 E CB -0.282 29.427 29.700 0.016 0.000 0.758 56 E HN -0.295 8.049 8.360 -0.017 0.006 0.457 57 N N -1.297 117.455 118.700 0.087 0.000 2.106 57 N HA -0.264 4.527 4.740 0.085 0.000 0.188 57 N C 2.171 177.795 175.510 0.189 0.000 1.029 57 N CA 3.361 56.481 53.050 0.117 0.000 0.848 57 N CB -0.274 38.285 38.487 0.120 0.000 1.007 57 N HN -0.642 7.783 8.380 0.075 0.000 0.423 58 F N 1.203 121.180 119.950 0.045 0.000 2.120 58 F HA -0.411 4.231 4.527 0.192 0.000 0.300 58 F C 1.809 177.704 175.800 0.159 0.000 1.095 58 F CA 3.615 61.659 58.000 0.074 0.000 1.249 58 F CB 0.278 39.222 39.000 -0.092 0.000 0.995 58 F HN 0.359 8.830 8.300 0.285 0.000 0.480 59 E N -2.596 117.676 120.200 0.119 0.000 2.170 59 E HA -0.223 4.143 4.350 -0.026 -0.032 0.191 59 E C 0.663 177.272 176.600 0.014 0.000 0.981 59 E CA 1.775 58.196 56.400 0.034 0.000 0.830 59 E CB -0.302 29.430 29.700 0.053 0.000 0.775 59 E HN 0.168 8.517 8.360 0.184 0.121 0.470 60 D N -1.409 119.012 120.400 0.034 0.000 2.149 60 D HA -0.228 4.419 4.640 0.011 0.000 0.194 60 D C 1.850 178.145 176.300 -0.008 0.000 1.001 60 D CA 2.649 56.659 54.000 0.017 0.000 0.849 60 D CB 0.242 41.060 40.800 0.031 0.000 0.939 60 D HN -0.184 8.038 8.370 0.060 0.184 0.449 61 V N -3.310 116.593 119.914 -0.017 0.000 2.725 61 V HA -0.035 4.035 4.120 -0.083 0.000 0.247 61 V C 1.475 177.498 176.094 -0.119 0.000 1.058 61 V CA 1.155 63.403 62.300 -0.088 0.000 1.080 61 V CB 1.099 32.830 31.823 -0.153 0.000 0.713 61 V HN -0.539 7.665 8.190 0.025 0.000 0.465 62 G N -1.734 107.004 108.800 -0.104 0.000 2.812 62 G HA2 -0.383 3.520 3.960 -0.096 0.000 0.219 62 G HA3 -0.383 3.521 3.960 -0.093 0.000 0.219 62 G C -0.862 173.915 174.900 -0.205 0.000 1.275 62 G CA -0.112 44.913 45.100 -0.125 0.000 0.769 62 G HN 0.036 8.091 8.290 -0.073 0.191 0.527 63 H N -1.053 117.793 119.070 -0.373 0.000 4.618 63 H HA -0.270 4.143 4.556 -0.238 0.000 0.257 63 H C -1.371 173.837 175.328 -0.200 0.000 0.545 63 H CA 0.543 56.384 56.048 -0.345 0.000 0.688 63 H CB 0.220 29.610 29.762 -0.621 0.000 0.965 63 H HN -0.355 7.686 8.280 -0.243 0.093 0.303 64 S N 0.256 115.949 115.700 -0.013 0.000 2.614 64 S HA 0.116 4.571 4.470 -0.026 0.000 0.265 64 S C 1.572 176.180 174.600 0.014 0.000 1.303 64 S CA -0.018 58.175 58.200 -0.010 0.000 1.000 64 S CB 0.784 63.974 63.200 -0.016 0.000 0.935 64 S HN 0.178 8.481 8.310 -0.012 0.000 0.551 65 T N 3.862 118.418 114.554 0.004 0.000 2.803 65 T HA -0.338 4.018 4.350 0.011 0.000 0.269 65 T C 1.492 176.198 174.700 0.009 0.000 1.052 65 T CA 4.557 66.661 62.100 0.007 0.000 1.136 65 T CB -0.195 68.672 68.868 -0.001 0.000 0.864 65 T HN 0.421 8.658 8.240 -0.005 0.000 0.467 66 D N -0.141 120.265 120.400 0.009 0.000 2.116 66 D HA -0.293 4.348 4.640 0.002 0.000 0.193 66 D C 1.846 178.150 176.300 0.008 0.000 0.998 66 D CA 3.635 57.639 54.000 0.008 0.000 0.836 66 D CB -0.360 40.446 40.800 0.010 0.000 0.951 66 D HN 0.285 8.644 8.370 0.006 0.016 0.449 67 A N -1.227 121.616 122.820 0.038 0.000 1.898 67 A HA -0.206 4.117 4.320 0.005 0.000 0.216 67 A C 2.274 179.870 177.584 0.020 0.000 1.181 67 A CA 2.641 54.712 52.037 0.056 0.000 0.620 67 A CB -0.455 18.670 19.000 0.208 0.000 0.819 67 A HN -0.518 7.560 8.150 0.050 0.102 0.442 68 R N -1.525 119.008 120.500 0.057 0.000 2.097 68 R HA -0.437 3.961 4.340 0.096 0.000 0.236 68 R C 2.451 178.725 176.300 -0.042 0.000 1.135 68 R CA 3.362 59.486 56.100 0.039 0.000 0.934 68 R CB -0.437 29.885 30.300 0.037 0.000 0.846 68 R HN -0.286 7.940 8.270 0.059 0.079 0.431 69 E N -1.317 118.865 120.200 -0.030 0.000 2.153 69 E HA -0.278 4.058 4.350 -0.023 0.000 0.194 69 E C 2.437 179.004 176.600 -0.054 0.000 0.988 69 E CA 2.661 59.042 56.400 -0.030 0.000 0.811 69 E CB -0.772 28.920 29.700 -0.014 0.000 0.746 69 E HN -0.125 8.227 8.360 -0.014 0.000 0.466 70 L N 0.850 122.015 121.223 -0.097 0.000 2.042 70 L HA -0.270 4.017 4.340 -0.088 0.000 0.210 70 L C 1.837 178.532 176.870 -0.292 0.000 1.076 70 L CA 2.421 57.153 54.840 -0.181 0.000 0.749 70 L CB -0.673 41.234 42.059 -0.253 0.000 0.893 70 L HN -0.488 7.610 8.230 -0.078 0.086 0.432 71 S N -1.353 114.126 115.700 -0.368 0.000 2.372 71 S HA -0.396 3.630 4.470 -0.740 0.000 0.227 71 S C 2.689 177.238 174.600 -0.085 0.000 1.044 71 S CA 3.773 61.630 58.200 -0.573 0.000 1.050 71 S CB -0.693 61.913 63.200 -0.991 0.000 0.901 71 S HN 0.204 8.248 8.310 -0.290 0.092 0.447 72 K N 1.850 122.278 120.400 0.046 0.000 2.074 72 K HA -0.303 4.181 4.320 0.273 0.000 0.209 72 K C 2.427 179.101 176.600 0.124 0.000 1.048 72 K CA 3.348 59.723 56.287 0.146 0.000 0.926 72 K CB -0.514 32.024 32.500 0.063 0.000 0.713 72 K HN -0.569 7.568 8.250 -0.044 0.087 0.444 73 T N -0.708 113.916 114.554 0.117 0.000 2.897 73 T HA -0.230 4.158 4.350 0.064 0.000 0.271 73 T C 0.369 175.178 174.700 0.182 0.000 1.084 73 T CA 2.855 65.042 62.100 0.146 0.000 1.123 73 T CB -0.020 68.953 68.868 0.175 0.000 0.865 73 T HN -0.312 7.881 8.240 0.075 0.092 0.496 74 Y N -3.563 116.689 120.300 -0.080 0.000 2.507 74 Y HA 0.033 4.508 4.550 -0.125 0.000 0.254 74 Y C -1.153 174.749 175.900 0.005 0.000 1.171 74 Y CA -1.202 56.842 58.100 -0.093 0.000 1.238 74 Y CB 0.214 38.544 38.460 -0.216 0.000 1.148 74 Y HN -0.368 7.929 8.280 0.342 0.188 0.525 75 I N 0.454 121.129 120.570 0.176 0.000 2.598 75 I HA -0.317 3.806 4.170 -0.273 -0.117 0.284 75 I C 0.168 176.154 176.117 -0.217 0.000 1.140 75 I CA 1.541 62.782 61.300 -0.098 0.000 1.420 75 I CB 0.385 38.313 38.000 -0.121 0.000 1.387 75 I HN -0.647 7.473 8.210 0.181 0.199 0.553 76 I N 3.247 123.591 120.570 -0.377 0.000 3.616 76 I HA 0.237 4.250 4.170 -0.262 0.000 0.296 76 I C -1.117 174.788 176.117 -0.353 0.000 1.226 76 I CA -0.112 60.959 61.300 -0.380 0.000 1.394 76 I CB 1.848 39.515 38.000 -0.555 0.000 1.171 76 I HN 0.548 8.453 8.210 -0.510 0.000 0.442 77 G N -2.839 105.708 108.800 -0.422 0.000 2.619 77 G HA2 0.432 4.428 3.960 -0.233 0.000 0.305 77 G HA3 0.432 4.302 3.960 -0.243 -0.057 0.305 77 G C -2.879 171.841 174.900 -0.300 0.000 1.330 77 G CA 0.093 45.016 45.100 -0.294 0.000 0.789 77 G HN -0.559 7.410 8.290 -0.534 0.000 0.487 78 E N -2.421 117.692 120.200 -0.145 0.000 2.408 78 E HA 0.418 4.763 4.350 -0.136 -0.077 0.275 78 E C -1.488 175.223 176.600 0.186 0.000 0.935 78 E CA -2.405 53.961 56.400 -0.056 0.000 0.775 78 E CB 3.661 33.301 29.700 -0.100 0.000 1.277 78 E HN 0.569 8.798 8.360 -0.047 0.102 0.455 79 L N 1.173 122.495 121.223 0.165 0.000 2.499 79 L HA -0.145 4.496 4.340 0.237 -0.159 0.273 79 L C 0.397 177.421 176.870 0.256 0.000 1.195 79 L CA 0.099 55.065 54.840 0.210 0.000 0.882 79 L CB 0.189 42.345 42.059 0.162 0.000 1.133 79 L HN -0.136 8.155 8.230 0.103 0.000 0.483 80 H N 6.393 125.539 119.070 0.128 0.000 3.173 80 H HA -0.191 4.316 4.556 -0.082 0.000 0.311 80 H C -0.393 174.819 175.328 -0.194 0.000 0.972 80 H CA 1.573 57.588 56.048 -0.054 0.000 1.384 80 H CB 1.619 31.351 29.762 -0.051 0.000 1.349 80 H HN 0.332 8.730 8.280 0.349 0.092 0.582 81 P HA -0.117 4.131 4.420 -0.286 0.000 0.217 81 P C 1.393 178.502 177.300 -0.320 0.000 1.151 81 P CA 2.554 65.345 63.100 -0.515 0.000 0.828 81 P CB 0.359 31.656 31.700 -0.672 0.000 0.788 82 D N -1.627 118.573 120.400 -0.334 0.000 2.133 82 D HA -0.336 4.240 4.640 -0.106 0.000 0.195 82 D C 1.805 178.104 176.300 -0.002 0.000 0.997 82 D CA 3.601 57.560 54.000 -0.068 0.000 0.840 82 D CB -0.318 40.554 40.800 0.120 0.000 0.947 82 D HN -0.299 7.631 8.370 -0.733 0.000 0.452 83 D N -1.626 118.802 120.400 0.047 0.000 2.106 83 D HA -0.203 4.451 4.640 0.022 0.000 0.203 83 D C 2.459 178.734 176.300 -0.041 0.000 0.977 83 D CA 2.849 56.864 54.000 0.025 0.000 0.844 83 D CB 0.239 41.081 40.800 0.070 0.000 1.002 83 D HN -0.462 7.872 8.370 0.107 0.100 0.461 84 R N 0.492 120.939 120.500 -0.088 0.000 2.083 84 R HA -0.317 3.863 4.340 -0.266 0.000 0.237 84 R C 2.455 178.655 176.300 -0.168 0.000 1.137 84 R CA 2.570 58.552 56.100 -0.198 0.000 0.951 84 R CB -0.319 29.853 30.300 -0.214 0.000 0.851 84 R HN 0.228 8.461 8.270 -0.062 0.000 0.434 85 S N -1.145 114.480 115.700 -0.125 0.000 2.392 85 S HA -0.212 4.207 4.470 -0.085 0.000 0.232 85 S C 0.731 175.293 174.600 -0.063 0.000 1.041 85 S CA 3.181 61.326 58.200 -0.091 0.000 1.026 85 S CB 0.148 63.294 63.200 -0.091 0.000 0.845 85 S HN -0.007 8.105 8.310 -0.134 0.117 0.465 86 K N -0.208 120.160 120.400 -0.053 0.000 2.954 86 K HA 0.173 4.480 4.320 -0.022 0.000 0.171 86 K C -1.279 175.312 176.600 -0.015 0.000 1.079 86 K CA -1.487 54.783 56.287 -0.027 0.000 0.908 86 K CB 0.047 32.535 32.500 -0.020 0.000 1.142 86 K HN -0.650 7.432 8.250 -0.059 0.132 0.613 87 I N 2.015 122.575 120.570 -0.017 0.000 3.311 87 I HA -0.392 3.861 4.170 0.008 -0.078 0.304 87 I C -0.345 175.787 176.117 0.026 0.000 1.245 87 I CA 1.346 62.653 61.300 0.012 0.000 1.369 87 I CB -0.900 37.127 38.000 0.045 0.000 1.433 87 I HN -0.494 7.695 8.210 -0.036 0.000 0.525 88 A N 7.715 130.550 122.820 0.025 0.000 2.331 88 A HA 0.108 4.440 4.320 0.020 0.000 0.283 88 A C -0.439 177.164 177.584 0.031 0.000 1.142 88 A CA -0.565 51.486 52.037 0.024 0.000 0.812 88 A CB 0.815 19.826 19.000 0.018 0.000 1.074 88 A HN 0.018 8.182 8.150 0.025 0.000 0.497 89 K N 4.009 124.425 120.400 0.027 0.000 2.382 89 K HA 0.046 4.387 4.320 0.035 0.000 0.286 89 K C -1.362 175.255 176.600 0.027 0.000 1.062 89 K CA -1.416 54.889 56.287 0.029 0.000 1.000 89 K CB -0.070 32.444 32.500 0.024 0.000 0.954 89 K HN 0.244 8.508 8.250 0.022 0.000 0.470 90 P HA 0.143 4.580 4.420 0.028 0.000 0.271 90 P C -0.806 176.509 177.300 0.024 0.000 1.218 90 P CA -0.590 62.528 63.100 0.030 0.000 0.780 90 P CB 0.891 32.613 31.700 0.037 0.000 0.901 91 S N 0.560 116.273 115.700 0.020 0.000 2.592 91 S HA -0.001 4.478 4.470 0.016 0.000 0.271 91 S C -0.457 174.154 174.600 0.018 0.000 1.326 91 S CA 0.073 58.283 58.200 0.017 0.000 1.024 91 S CB 0.274 63.482 63.200 0.013 0.000 0.921 91 S HN 0.016 8.339 8.310 0.021 0.000 0.527 92 E N 2.549 122.758 120.200 0.016 0.000 2.437 92 E HA 0.190 4.550 4.350 0.016 0.000 0.280 92 E C -1.103 175.504 176.600 0.013 0.000 1.044 92 E CA -0.332 56.078 56.400 0.015 0.000 0.826 92 E CB 1.585 31.295 29.700 0.017 0.000 1.358 92 E HN -0.137 8.232 8.360 0.014 0.000 0.459 93 T N -0.091 114.471 114.554 0.012 0.000 3.409 93 T HA 0.059 4.415 4.350 0.009 0.000 0.242 93 T C -1.373 173.333 174.700 0.010 0.000 1.000 93 T CA 0.002 62.108 62.100 0.010 0.000 1.180 93 T CB 0.884 69.757 68.868 0.009 0.000 1.210 93 T HN -0.074 8.174 8.240 0.013 0.000 0.373 94 L N 0.000 121.229 121.223 0.011 0.000 2.949 94 L HA 0.000 4.346 4.340 0.011 0.000 0.249 94 L CA 0.000 54.846 54.840 0.010 0.000 0.813 94 L CB 0.000 42.064 42.059 0.009 0.000 0.961 94 L HN 0.000 8.237 8.230 0.011 0.000 0.502