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 2uzg_1_A DATA FIRST_RESID 36 DATA SEQUENCE RNHCPHLDSV GEITKEDLIQ KSLGTCQDCK VQGPNLWACL ENRCSYVGCG DATA SEQUENCE ESQVDHSTIH SQETKHYLTV NLTTLRVWCY ACSKEVFLDR KLGTQ 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 36 R HA 0.000 4.360 4.340 0.034 0.000 0.208 36 R C 0.000 176.320 176.300 0.034 0.000 0.893 36 R CA 0.000 56.115 56.100 0.026 0.000 0.921 36 R CB 0.000 30.310 30.300 0.017 0.000 0.687 37 N N 4.410 123.133 118.700 0.039 0.000 3.324 37 N HA 0.231 4.994 4.740 0.037 0.000 0.302 37 N C -1.424 174.131 175.510 0.075 0.000 1.360 37 N CA 0.209 53.283 53.050 0.040 0.000 1.190 37 N CB -0.362 38.138 38.487 0.022 0.000 1.462 37 N HN 0.439 8.838 8.380 0.032 0.000 0.532 38 H N -1.203 117.845 119.070 -0.036 0.000 3.037 38 H HA 0.036 4.528 4.556 -0.107 0.000 0.355 38 H C -1.779 173.487 175.328 -0.103 0.000 1.263 38 H CA -0.208 55.790 56.048 -0.083 0.000 1.129 38 H CB 2.677 32.392 29.762 -0.079 0.000 1.861 38 H HN -0.520 7.763 8.280 0.106 0.061 0.546 39 C N 4.727 123.966 119.300 -0.101 0.000 2.593 39 C HA 0.300 4.689 4.460 -0.119 0.000 0.409 39 C C -0.091 174.736 174.990 -0.271 0.000 1.304 39 C CA -3.224 55.689 59.018 -0.175 0.000 2.007 39 C CB -0.394 27.270 27.740 -0.127 0.000 2.614 39 C HN 0.459 8.634 8.230 -0.093 0.000 0.585 40 P HA -0.175 4.119 4.420 -0.209 0.000 0.215 40 P C 0.899 178.045 177.300 -0.257 0.000 1.157 40 P CA 2.347 65.266 63.100 -0.300 0.000 0.859 40 P CB 0.415 31.899 31.700 -0.359 0.000 0.786 41 H N -1.653 117.387 119.070 -0.050 0.000 2.289 41 H HA -0.374 4.220 4.556 0.063 0.000 0.294 41 H C 2.671 177.977 175.328 -0.038 0.000 1.095 41 H CA 3.559 59.614 56.048 0.011 0.000 1.256 41 H CB -0.651 29.147 29.762 0.060 0.000 1.359 41 H HN -0.299 7.407 8.280 -0.956 0.000 0.487 42 L N -5.025 116.199 121.223 0.002 0.000 2.109 42 L HA -0.099 4.226 4.340 -0.024 0.000 0.207 42 L C 1.560 178.336 176.870 -0.158 0.000 1.086 42 L CA 2.838 57.622 54.840 -0.093 0.000 0.760 42 L CB -0.438 41.508 42.059 -0.188 0.000 0.910 42 L HN -0.837 7.387 8.230 -0.011 0.000 0.437 43 D N -1.696 118.558 120.400 -0.243 0.000 2.265 43 D HA -0.229 4.278 4.640 -0.222 0.000 0.208 43 D C 1.213 177.454 176.300 -0.097 0.000 0.977 43 D CA 2.364 56.241 54.000 -0.204 0.000 0.871 43 D CB 0.112 40.787 40.800 -0.207 0.000 0.925 43 D HN -0.316 7.820 8.370 -0.283 0.064 0.485 44 S N -1.905 113.752 115.700 -0.072 0.000 2.388 44 S HA -0.130 4.318 4.470 -0.036 0.000 0.223 44 S C 0.586 175.167 174.600 -0.032 0.000 1.034 44 S CA 1.152 59.330 58.200 -0.037 0.000 0.963 44 S CB 0.849 64.041 63.200 -0.014 0.000 0.827 44 S HN -0.286 7.824 8.310 -0.075 0.155 0.481 45 V N -1.431 118.462 119.914 -0.035 0.000 3.051 45 V HA 0.053 4.145 4.120 -0.048 0.000 0.306 45 V C -0.550 175.526 176.094 -0.029 0.000 1.083 45 V CA -0.096 62.180 62.300 -0.040 0.000 1.104 45 V CB 0.741 32.538 31.823 -0.042 0.000 1.027 45 V HN -0.966 7.205 8.190 -0.032 0.000 0.483 46 G N 0.508 109.295 108.800 -0.022 0.000 3.227 46 G HA2 0.092 4.049 3.960 -0.005 0.000 0.171 46 G HA3 0.092 4.049 3.960 -0.005 0.000 0.171 46 G C -1.566 173.335 174.900 0.002 0.000 1.463 46 G CA -0.188 44.907 45.100 -0.008 0.000 1.016 46 G HN -0.108 8.238 8.290 -0.030 -0.075 0.594 47 E N -1.095 119.110 120.200 0.008 0.000 2.383 47 E HA 0.102 4.463 4.350 0.017 0.000 0.275 47 E C -1.515 175.093 176.600 0.013 0.000 0.918 47 E CA -1.039 55.370 56.400 0.015 0.000 0.764 47 E CB 2.813 32.526 29.700 0.021 0.000 1.252 47 E HN -0.010 8.354 8.360 0.006 0.000 0.449 48 I N 0.995 121.574 120.570 0.016 0.000 2.498 48 I HA 0.184 4.361 4.170 0.012 0.000 0.301 48 I C -0.100 176.024 176.117 0.012 0.000 0.984 48 I CA -0.824 60.484 61.300 0.014 0.000 1.204 48 I CB 1.291 39.301 38.000 0.016 0.000 1.362 48 I HN 0.241 8.462 8.210 0.019 0.000 0.471 49 T N 1.654 116.213 114.554 0.009 0.000 2.828 49 T HA 0.108 4.463 4.350 0.008 0.000 0.290 49 T C 0.875 175.577 174.700 0.004 0.000 1.019 49 T CA -1.083 61.021 62.100 0.007 0.000 1.031 49 T CB 1.355 70.226 68.868 0.005 0.000 1.001 49 T HN -0.002 8.243 8.240 0.008 0.000 0.531 50 K N 1.710 122.112 120.400 0.003 0.000 2.147 50 K HA -0.398 3.922 4.320 0.000 0.000 0.205 50 K C 2.198 178.797 176.600 -0.002 0.000 1.049 50 K CA 3.993 60.280 56.287 0.000 0.000 0.936 50 K CB -0.409 32.091 32.500 -0.000 0.000 0.722 50 K HN 0.512 8.765 8.250 0.004 0.000 0.446 51 E N -1.940 118.259 120.200 -0.001 0.000 2.058 51 E HA -0.295 4.052 4.350 -0.004 0.000 0.194 51 E C 2.329 178.926 176.600 -0.005 0.000 0.997 51 E CA 3.601 59.999 56.400 -0.003 0.000 0.801 51 E CB -0.544 29.154 29.700 -0.003 0.000 0.746 51 E HN 0.296 8.635 8.360 -0.000 0.021 0.450 52 D N -0.279 120.119 120.400 -0.004 0.000 2.123 52 D HA -0.139 4.495 4.640 -0.010 0.000 0.200 52 D C 2.388 178.684 176.300 -0.006 0.000 0.976 52 D CA 3.238 57.235 54.000 -0.006 0.000 0.831 52 D CB 0.109 40.908 40.800 -0.001 0.000 0.974 52 D HN -0.763 7.606 8.370 -0.001 0.000 0.469 53 L N -0.565 120.657 121.223 -0.002 0.000 2.141 53 L HA -0.317 4.022 4.340 -0.001 0.000 0.209 53 L C 1.989 178.854 176.870 -0.008 0.000 1.094 53 L CA 2.734 57.572 54.840 -0.003 0.000 0.763 53 L CB -0.098 41.960 42.059 -0.002 0.000 0.908 53 L HN -0.233 7.997 8.230 -0.001 0.000 0.437 54 I N -0.298 120.267 120.570 -0.008 0.000 2.194 54 I HA -0.488 3.676 4.170 -0.010 0.000 0.246 54 I C 1.885 177.996 176.117 -0.011 0.000 1.093 54 I CA 3.217 64.511 61.300 -0.009 0.000 1.355 54 I CB 0.023 38.019 38.000 -0.008 0.000 1.046 54 I HN 0.303 8.389 8.210 -0.006 0.120 0.413 55 Q N -2.929 116.864 119.800 -0.012 0.000 2.079 55 Q HA -0.295 4.036 4.340 -0.014 0.000 0.200 55 Q C 2.800 178.791 176.000 -0.014 0.000 0.974 55 Q CA 3.273 59.067 55.803 -0.015 0.000 0.840 55 Q CB -0.334 28.390 28.738 -0.022 0.000 0.898 55 Q HN -0.327 7.928 8.270 -0.012 0.007 0.430 56 K N -1.404 118.989 120.400 -0.012 0.000 2.148 56 K HA -0.212 4.105 4.320 -0.004 0.000 0.204 56 K C 2.449 179.047 176.600 -0.004 0.000 1.050 56 K CA 2.895 59.180 56.287 -0.004 0.000 0.942 56 K CB -0.156 32.346 32.500 0.003 0.000 0.724 56 K HN -0.660 7.515 8.250 -0.012 0.068 0.446 57 S N -1.221 114.473 115.700 -0.010 0.000 2.515 57 S HA -0.173 4.284 4.470 -0.022 0.000 0.231 57 S C 1.069 175.662 174.600 -0.012 0.000 0.987 57 S CA 2.201 60.392 58.200 -0.016 0.000 0.936 57 S CB -0.622 62.567 63.200 -0.019 0.000 0.766 57 S HN 0.290 8.380 8.310 -0.010 0.213 0.528 58 L N -0.810 120.409 121.223 -0.008 0.000 2.353 58 L HA -0.197 4.139 4.340 -0.007 0.000 0.220 58 L C 0.661 177.530 176.870 -0.001 0.000 1.133 58 L CA 0.934 55.770 54.840 -0.005 0.000 0.798 58 L CB -0.026 42.030 42.059 -0.005 0.000 0.922 58 L HN -0.747 7.290 8.230 -0.008 0.189 0.445 59 G N -1.846 106.955 108.800 0.003 0.000 2.356 59 G HA2 -0.259 3.706 3.960 0.008 0.000 0.233 59 G HA3 -0.259 3.709 3.960 0.013 0.000 0.233 59 G C -1.247 173.665 174.900 0.021 0.000 1.105 59 G CA -0.228 44.878 45.100 0.011 0.000 0.861 59 G HN -0.538 7.703 8.290 0.001 0.050 0.493 60 T N -3.243 111.326 114.554 0.024 0.000 2.952 60 T HA 0.320 4.692 4.350 0.036 0.000 0.305 60 T C -1.231 173.492 174.700 0.039 0.000 1.064 60 T CA -1.831 60.286 62.100 0.029 0.000 1.008 60 T CB 3.028 71.904 68.868 0.014 0.000 1.078 60 T HN -0.708 7.544 8.240 0.021 0.000 0.459 61 C N 4.583 123.918 119.300 0.057 0.000 2.452 61 C HA -0.004 4.504 4.460 0.079 0.000 0.379 61 C C 0.675 175.684 174.990 0.032 0.000 1.275 61 C CA -0.200 58.861 59.018 0.072 0.000 2.056 61 C CB 0.420 28.236 27.740 0.127 0.000 2.506 61 C HN 0.477 8.743 8.230 0.060 0.000 0.560 62 Q N 6.351 126.158 119.800 0.012 0.000 2.378 62 Q HA -0.162 4.143 4.340 -0.058 0.000 0.205 62 Q C 0.370 176.374 176.000 0.006 0.000 0.954 62 Q CA 2.343 58.121 55.803 -0.042 0.000 0.901 62 Q CB 0.278 28.912 28.738 -0.173 0.000 0.981 62 Q HN 0.429 8.605 8.270 0.034 0.115 0.483 63 D N -3.058 117.337 120.400 -0.008 0.000 2.414 63 D HA 0.012 4.656 4.640 0.006 0.000 0.237 63 D C 0.322 176.616 176.300 -0.010 0.000 0.975 63 D CA 1.504 55.451 54.000 -0.088 0.000 0.917 63 D CB 1.886 42.361 40.800 -0.542 0.000 1.061 63 D HN -0.422 7.895 8.370 -0.016 0.043 0.480 64 C N -3.667 115.673 119.300 0.066 0.000 3.082 64 C HA 0.514 5.035 4.460 0.103 0.000 0.384 64 C C -1.356 173.691 174.990 0.094 0.000 1.832 64 C CA -2.625 56.474 59.018 0.134 0.000 1.605 64 C CB 3.194 31.088 27.740 0.258 0.000 2.303 64 C HN -0.682 7.584 8.230 0.059 0.000 0.473 65 K N 0.496 120.946 120.400 0.083 0.000 2.679 65 K HA 0.190 4.544 4.320 0.056 0.000 0.188 65 K C -0.771 175.863 176.600 0.057 0.000 1.055 65 K CA -0.278 56.044 56.287 0.059 0.000 1.006 65 K CB -0.046 32.479 32.500 0.041 0.000 1.317 65 K HN 0.169 8.471 8.250 0.088 0.000 0.584 66 V N -2.769 117.186 119.914 0.068 0.000 3.263 66 V HA -0.030 4.118 4.120 0.047 0.000 0.248 66 V C -0.633 175.489 176.094 0.047 0.000 1.145 66 V CA -0.390 61.944 62.300 0.058 0.000 1.107 66 V CB 0.472 32.338 31.823 0.071 0.000 0.797 66 V HN 0.029 8.268 8.190 0.082 0.000 0.467 67 Q N -1.608 118.221 119.800 0.048 0.000 3.209 67 Q HA -0.392 4.199 4.340 0.034 -0.231 0.030 67 Q C 0.226 176.248 176.000 0.037 0.000 1.696 67 Q CA 0.817 56.642 55.803 0.036 0.000 0.251 67 Q CB -0.288 28.466 28.738 0.026 0.000 0.583 67 Q HN -0.546 7.757 8.270 0.055 0.000 0.322 68 G N 6.407 115.226 108.800 0.031 0.000 2.590 68 G HA2 -0.079 3.891 3.960 0.017 0.000 0.276 68 G HA3 -0.079 3.904 3.960 0.038 0.000 0.276 68 G C -1.534 173.377 174.900 0.018 0.000 1.337 68 G CA 0.002 45.118 45.100 0.026 0.000 1.030 68 G HN -0.049 8.128 8.290 0.027 0.129 0.534 69 P HA -0.118 4.299 4.420 -0.004 0.000 0.302 69 P C -1.521 175.786 177.300 0.012 0.000 1.301 69 P CA -0.806 62.295 63.100 0.001 0.000 0.745 69 P CB 1.505 33.199 31.700 -0.009 0.000 1.331 70 N N -2.785 115.907 118.700 -0.014 0.000 2.590 70 N HA -0.403 4.290 4.740 -0.078 0.000 0.273 70 N C -1.700 173.844 175.510 0.057 0.000 1.210 70 N CA 1.023 54.071 53.050 -0.003 0.000 0.676 70 N CB -0.577 37.943 38.487 0.054 0.000 0.881 70 N HN 0.071 8.427 8.380 -0.040 0.000 0.550 71 L N -0.692 120.515 121.223 -0.027 0.000 2.388 71 L HA 0.274 4.776 4.340 0.269 0.000 0.264 71 L C -2.268 174.587 176.870 -0.026 0.000 0.998 71 L CA -1.354 53.541 54.840 0.092 0.000 0.817 71 L CB 4.348 46.447 42.059 0.066 0.000 1.338 71 L HN -0.095 8.055 8.230 -0.134 0.000 0.414 72 W N -0.287 121.031 121.300 0.030 0.000 2.719 72 W HA 0.352 5.156 4.660 0.029 -0.127 0.352 72 W C -1.626 174.913 176.519 0.034 0.000 1.085 72 W CA -1.664 55.702 57.345 0.035 0.000 1.187 72 W CB 3.354 32.844 29.460 0.049 0.000 1.417 72 W HN 0.525 9.010 8.180 0.508 0.000 0.557 73 A N -1.416 121.556 122.820 0.254 0.000 2.455 73 A HA 0.490 5.000 4.320 0.128 -0.114 0.300 73 A C -2.010 175.660 177.584 0.143 0.000 1.040 73 A CA -1.626 50.499 52.037 0.146 0.000 0.697 73 A CB 3.116 22.163 19.000 0.079 0.000 1.265 73 A HN 0.594 8.808 8.150 0.275 0.101 0.407 74 C N 4.213 123.565 119.300 0.086 0.000 2.590 74 C HA -0.024 4.647 4.460 0.142 -0.126 0.411 74 C C 1.234 176.276 174.990 0.088 0.000 1.420 74 C CA 1.273 60.348 59.018 0.095 0.000 1.643 74 C CB -1.135 26.654 27.740 0.081 0.000 2.528 74 C HN 0.264 8.521 8.230 0.046 0.000 0.606 75 L N 7.098 128.375 121.223 0.090 0.000 2.418 75 L HA 0.019 4.391 4.340 0.054 0.000 0.218 75 L C -0.212 176.659 176.870 0.000 0.000 1.125 75 L CA 0.790 55.662 54.840 0.054 0.000 0.835 75 L CB 0.796 42.896 42.059 0.069 0.000 0.953 75 L HN 0.111 8.416 8.230 0.126 0.000 0.454 76 E N -0.688 119.477 120.200 -0.058 0.000 2.614 76 E HA -0.313 3.953 4.350 -0.141 0.000 0.245 76 E C 1.196 177.754 176.600 -0.070 0.000 1.039 76 E CA 0.879 57.184 56.400 -0.157 0.000 0.948 76 E CB 0.219 29.630 29.700 -0.482 0.000 0.937 76 E HN -0.678 7.618 8.360 -0.041 0.039 0.498 77 N N 5.834 124.507 118.700 -0.046 0.000 2.192 77 N HA -0.337 4.402 4.740 -0.003 0.000 0.188 77 N C 0.761 176.268 175.510 -0.005 0.000 1.013 77 N CA 2.634 55.676 53.050 -0.015 0.000 0.863 77 N CB -0.284 38.196 38.487 -0.011 0.000 0.990 77 N HN 0.303 8.724 8.380 -0.052 -0.072 0.430 78 R N -2.620 117.869 120.500 -0.018 0.000 2.200 78 R HA 0.040 4.392 4.340 0.020 0.000 0.208 78 R C -0.337 175.995 176.300 0.052 0.000 1.033 78 R CA 0.201 56.309 56.100 0.013 0.000 1.000 78 R CB -0.127 30.180 30.300 0.011 0.000 0.906 78 R HN -0.109 8.106 8.270 -0.050 0.025 0.462 79 C N -0.453 118.876 119.300 0.048 0.000 2.366 79 C HA 0.136 4.717 4.460 0.202 0.000 0.345 79 C C -1.620 173.450 174.990 0.134 0.000 1.209 79 C CA -0.998 58.115 59.018 0.159 0.000 2.050 79 C CB 1.273 29.172 27.740 0.266 0.000 2.359 79 C HN -0.239 7.804 8.230 -0.021 0.174 0.527 80 S N 1.673 117.477 115.700 0.175 0.000 2.407 80 S HA 0.143 4.657 4.470 0.074 0.000 0.166 80 S C -1.992 172.646 174.600 0.063 0.000 1.445 80 S CA -0.199 58.054 58.200 0.089 0.000 1.260 80 S CB 0.708 63.926 63.200 0.031 0.000 1.401 80 S HN 0.079 8.543 8.310 0.256 0.000 0.379 81 Y N 1.177 121.478 120.300 0.001 0.000 2.446 81 Y HA 0.227 4.972 4.550 -0.012 -0.201 0.338 81 Y C -1.372 174.473 175.900 -0.092 0.000 1.055 81 Y CA -0.524 57.544 58.100 -0.055 0.000 1.101 81 Y CB 3.598 41.990 38.460 -0.114 0.000 1.221 81 Y HN -0.396 8.010 8.280 0.210 0.000 0.460 82 V N 2.471 122.423 119.914 0.064 0.000 2.357 82 V HA 0.298 4.464 4.120 0.077 0.000 0.284 82 V C -0.891 175.271 176.094 0.112 0.000 1.018 82 V CA -1.331 61.010 62.300 0.068 0.000 0.841 82 V CB 0.764 32.600 31.823 0.022 0.000 0.991 82 V HN 0.090 8.416 8.190 -0.020 -0.148 0.437 83 G N 5.608 114.491 108.800 0.139 0.000 2.605 83 G HA2 0.660 4.710 3.960 0.149 0.000 0.296 83 G HA3 0.660 4.716 3.960 0.159 0.000 0.296 83 G C -2.491 172.563 174.900 0.257 0.000 1.304 83 G CA -1.548 43.657 45.100 0.176 0.000 0.941 83 G HN 0.216 8.599 8.290 0.154 0.000 0.475 84 C N -2.927 116.531 119.300 0.263 0.000 2.366 84 C HA 0.489 5.186 4.460 0.394 0.000 0.345 84 C C 0.746 175.758 174.990 0.036 0.000 1.209 84 C CA -3.317 55.847 59.018 0.243 0.000 2.050 84 C CB 2.322 30.179 27.740 0.194 0.000 2.359 84 C HN 0.227 8.653 8.230 0.327 0.000 0.527 85 G N -0.295 108.439 108.800 -0.110 0.000 2.570 85 G HA2 0.027 3.518 3.960 -0.782 0.000 0.276 85 G HA3 0.027 3.581 3.960 -0.676 0.000 0.276 85 G C 0.486 175.257 174.900 -0.215 0.000 1.346 85 G CA 0.048 44.839 45.100 -0.516 0.000 1.034 85 G HN 0.057 8.520 8.290 0.289 0.000 0.512 86 E N -0.302 119.755 120.200 -0.239 0.000 2.267 86 E HA -0.300 4.032 4.350 -0.137 -0.064 0.197 86 E C 0.736 177.290 176.600 -0.077 0.000 0.998 86 E CA 2.341 58.657 56.400 -0.141 0.000 0.830 86 E CB -0.525 29.094 29.700 -0.135 0.000 0.751 86 E HN 0.234 8.390 8.360 -0.355 -0.009 0.491 87 S N -2.677 113.002 115.700 -0.035 0.000 2.469 87 S HA -0.130 4.339 4.470 -0.003 0.000 0.238 87 S C 0.337 174.940 174.600 0.005 0.000 0.998 87 S CA 2.244 60.450 58.200 0.010 0.000 0.957 87 S CB -0.249 62.993 63.200 0.070 0.000 0.764 87 S HN 0.045 8.282 8.310 -0.036 0.051 0.514 88 Q N -1.407 118.387 119.800 -0.011 0.000 2.380 88 Q HA 0.123 4.457 4.340 -0.010 0.000 0.181 88 Q C 0.322 176.274 176.000 -0.080 0.000 0.657 88 Q CA 1.081 56.873 55.803 -0.019 0.000 0.819 88 Q CB 2.829 31.581 28.738 0.023 0.000 1.184 88 Q HN -0.035 8.048 8.270 -0.026 0.171 0.535 89 V N -3.853 115.977 119.914 -0.140 0.000 3.415 89 V HA 0.248 4.247 4.120 -0.201 0.000 0.315 89 V C -1.238 174.691 176.094 -0.275 0.000 1.516 89 V CA -1.153 60.985 62.300 -0.269 0.000 1.122 89 V CB 1.059 32.567 31.823 -0.526 0.000 0.988 89 V HN -0.464 7.663 8.190 -0.105 0.000 0.474 90 D N -0.833 119.462 120.400 -0.176 0.000 2.792 90 D HA -0.427 4.155 4.640 -0.187 -0.054 0.231 90 D C 0.182 176.428 176.300 -0.089 0.000 1.160 90 D CA 1.606 55.513 54.000 -0.156 0.000 0.697 90 D CB -1.087 39.626 40.800 -0.145 0.000 1.070 90 D HN 0.202 8.405 8.370 -0.144 0.080 0.426 91 H N -0.976 118.064 119.070 -0.051 0.000 2.387 91 H HA -0.438 4.109 4.556 -0.014 0.000 0.299 91 H C 1.706 177.034 175.328 -0.000 0.000 1.099 91 H CA 2.911 58.953 56.048 -0.010 0.000 1.315 91 H CB 0.027 29.808 29.762 0.032 0.000 1.380 91 H HN -0.148 8.066 8.280 -0.058 0.030 0.513 92 S N -2.596 113.166 115.700 0.102 0.000 2.382 92 S HA -0.278 4.270 4.470 0.130 0.000 0.228 92 S C 1.836 176.484 174.600 0.081 0.000 1.027 92 S CA 3.499 61.760 58.200 0.102 0.000 0.991 92 S CB -0.512 62.691 63.200 0.006 0.000 0.823 92 S HN -0.107 8.212 8.310 0.044 0.017 0.469 93 T N 4.562 119.059 114.554 -0.094 0.000 2.770 93 T HA -0.275 3.502 4.350 -0.955 0.000 0.263 93 T C 1.592 176.151 174.700 -0.235 0.000 1.039 93 T CA 4.326 66.177 62.100 -0.414 0.000 1.142 93 T CB -0.322 68.326 68.868 -0.366 0.000 0.868 93 T HN -0.546 7.522 8.240 -0.082 0.123 0.435 94 I N 1.640 122.155 120.570 -0.091 0.000 2.127 94 I HA -0.559 3.556 4.170 -0.092 0.000 0.241 94 I C 1.528 177.612 176.117 -0.054 0.000 1.075 94 I CA 4.514 65.782 61.300 -0.053 0.000 1.334 94 I CB -0.546 37.470 38.000 0.025 0.000 1.040 94 I HN -0.262 7.914 8.210 -0.057 0.000 0.405 95 H N 0.583 119.592 119.070 -0.101 0.000 2.387 95 H HA -0.281 4.342 4.556 -0.212 -0.194 0.299 95 H C 2.281 177.503 175.328 -0.178 0.000 1.099 95 H CA 3.542 59.495 56.048 -0.158 0.000 1.315 95 H CB 0.314 30.000 29.762 -0.125 0.000 1.380 95 H HN 0.520 8.778 8.280 0.141 0.107 0.513 96 S N -0.628 115.110 115.700 0.063 0.000 2.370 96 S HA -0.338 4.337 4.470 0.126 -0.129 0.226 96 S C 2.511 176.982 174.600 -0.215 0.000 1.033 96 S CA 2.973 61.170 58.200 -0.005 0.000 1.011 96 S CB -0.313 62.884 63.200 -0.006 0.000 0.852 96 S HN -0.256 7.999 8.310 0.079 0.101 0.457 97 Q N 0.534 120.227 119.800 -0.178 0.000 2.049 97 Q HA -0.257 4.037 4.340 -0.078 0.000 0.198 97 Q C 3.268 179.137 176.000 -0.219 0.000 0.971 97 Q CA 2.935 58.652 55.803 -0.143 0.000 0.833 97 Q CB -0.147 28.534 28.738 -0.094 0.000 0.896 97 Q HN -0.340 7.749 8.270 -0.164 0.082 0.434 98 E N -0.676 119.365 120.200 -0.265 0.000 2.070 98 E HA -0.299 3.917 4.350 -0.223 0.000 0.197 98 E C 1.465 177.824 176.600 -0.403 0.000 1.004 98 E CA 2.894 59.109 56.400 -0.308 0.000 0.805 98 E CB 0.216 29.706 29.700 -0.351 0.000 0.744 98 E HN 0.066 8.283 8.360 -0.240 0.000 0.451 99 T N -6.810 107.372 114.554 -0.620 0.000 3.145 99 T HA 0.092 4.114 4.350 -0.546 0.000 0.255 99 T C -0.490 173.800 174.700 -0.683 0.000 1.039 99 T CA -0.998 60.625 62.100 -0.795 0.000 0.928 99 T CB 0.575 68.585 68.868 -1.430 0.000 1.029 99 T HN -0.358 7.474 8.240 -0.680 0.000 0.554 100 K N -3.133 116.968 120.400 -0.498 0.000 3.130 100 K HA -0.506 3.422 4.320 -0.684 -0.019 0.282 100 K C -1.259 174.924 176.600 -0.695 0.000 1.145 100 K CA 1.835 57.775 56.287 -0.577 0.000 0.831 100 K CB -2.481 29.850 32.500 -0.283 0.000 1.226 100 K HN -0.456 7.318 8.250 -0.436 0.215 0.478 101 H N -1.234 117.552 119.070 -0.474 0.000 2.969 101 H HA 0.040 4.535 4.556 -0.217 -0.069 0.269 101 H C -0.329 174.923 175.328 -0.126 0.000 1.223 101 H CA -1.070 54.843 56.048 -0.226 0.000 1.400 101 H CB -1.043 28.745 29.762 0.043 0.000 1.500 101 H HN -0.385 7.531 8.280 -0.438 0.101 0.486 102 Y N 1.220 121.687 120.300 0.278 0.000 2.496 102 Y HA 0.064 4.910 4.550 0.493 0.000 0.313 102 Y C -1.193 174.853 175.900 0.242 0.000 1.184 102 Y CA -0.671 57.607 58.100 0.296 0.000 1.275 102 Y CB 0.128 38.635 38.460 0.078 0.000 1.103 102 Y HN -0.198 7.994 8.280 -0.147 0.000 0.513 103 L N 0.168 121.581 121.223 0.316 0.000 2.343 103 L HA 0.964 5.596 4.340 0.170 -0.190 0.278 103 L C -0.996 176.023 176.870 0.249 0.000 0.996 103 L CA -1.033 53.934 54.840 0.211 0.000 0.831 103 L CB 0.951 43.083 42.059 0.122 0.000 1.232 103 L HN -0.404 7.899 8.230 0.297 0.105 0.413 104 T N 5.743 120.468 114.554 0.284 0.000 2.921 104 T HA 0.496 5.167 4.350 0.304 -0.139 0.297 104 T C -2.447 172.513 174.700 0.434 0.000 1.013 104 T CA -1.153 61.173 62.100 0.377 0.000 0.990 104 T CB 2.135 71.275 68.868 0.454 0.000 1.023 104 T HN 0.596 8.991 8.240 0.259 0.000 0.447 105 V N 8.232 128.324 119.914 0.297 0.000 2.487 105 V HA 0.763 5.155 4.120 0.126 -0.197 0.298 105 V C -2.083 173.971 176.094 -0.067 0.000 1.028 105 V CA -3.591 58.781 62.300 0.120 0.000 0.860 105 V CB 3.598 35.461 31.823 0.067 0.000 0.991 105 V HN 0.728 9.073 8.190 0.258 0.000 0.427 106 N N 8.303 126.723 118.700 -0.467 0.000 2.442 106 N HA 0.141 4.624 4.740 -0.719 -0.175 0.265 106 N C 0.850 176.142 175.510 -0.362 0.000 1.138 106 N CA -0.635 51.957 53.050 -0.763 0.000 0.956 106 N CB 0.224 37.877 38.487 -1.390 0.000 1.067 106 N HN 0.239 8.319 8.380 -0.499 0.000 0.474 107 L N 2.123 123.204 121.223 -0.238 0.000 2.551 107 L HA -0.130 4.146 4.340 -0.106 0.000 0.228 107 L C 0.948 177.738 176.870 -0.134 0.000 1.153 107 L CA 2.695 57.456 54.840 -0.133 0.000 0.851 107 L CB -0.636 41.379 42.059 -0.073 0.000 0.959 107 L HN 0.442 8.534 8.230 -0.230 0.000 0.451 108 T N -1.494 112.945 114.554 -0.192 0.000 2.851 108 T HA -0.093 4.196 4.350 -0.101 0.000 0.262 108 T C 1.492 176.116 174.700 -0.127 0.000 1.043 108 T CA 3.022 65.034 62.100 -0.146 0.000 1.140 108 T CB -0.035 68.736 68.868 -0.161 0.000 0.872 108 T HN -0.005 7.996 8.240 -0.285 0.068 0.446 109 T N -1.071 113.384 114.554 -0.164 0.000 3.040 109 T HA 0.150 4.451 4.350 -0.082 0.000 0.266 109 T C 0.512 175.156 174.700 -0.093 0.000 1.005 109 T CA -1.120 60.911 62.100 -0.114 0.000 0.906 109 T CB 1.700 70.499 68.868 -0.115 0.000 1.082 109 T HN -0.656 7.596 8.240 -0.239 -0.156 0.531 110 L N -0.115 121.040 121.223 -0.114 0.000 3.608 110 L HA -0.439 3.914 4.340 -0.077 -0.060 0.422 110 L C -1.771 175.073 176.870 -0.043 0.000 1.260 110 L CA 1.178 55.976 54.840 -0.070 0.000 0.889 110 L CB -2.268 39.769 42.059 -0.037 0.000 1.821 110 L HN -0.081 8.079 8.230 -0.156 -0.024 0.884 111 R N -2.549 117.904 120.500 -0.078 0.000 2.589 111 R HA 0.295 4.661 4.340 0.044 0.000 0.293 111 R C -1.447 174.874 176.300 0.033 0.000 0.963 111 R CA -3.082 53.016 56.100 -0.004 0.000 0.905 111 R CB 1.911 32.212 30.300 0.002 0.000 1.144 111 R HN -0.298 8.196 8.270 -0.162 -0.321 0.459 112 V N 0.788 120.775 119.914 0.123 0.000 2.716 112 V HA 0.172 4.523 4.120 0.179 -0.124 0.304 112 V C -0.693 175.574 176.094 0.290 0.000 1.053 112 V CA -0.696 61.708 62.300 0.173 0.000 0.984 112 V CB 1.552 33.444 31.823 0.115 0.000 1.021 112 V HN -0.074 8.196 8.190 0.133 0.000 0.467 113 W N 5.828 127.189 121.300 0.101 0.000 2.915 113 W HA 0.333 5.014 4.660 0.035 0.000 0.337 113 W C -3.084 173.383 176.519 -0.087 0.000 1.102 113 W CA -1.592 55.776 57.345 0.037 0.000 1.224 113 W CB 4.072 33.609 29.460 0.127 0.000 1.416 113 W HN 0.808 9.112 8.180 0.367 0.096 0.503 114 C N 8.012 126.824 119.300 -0.812 0.000 2.271 114 C HA 0.741 5.283 4.460 -0.235 -0.223 0.323 114 C C 0.561 175.144 174.990 -0.678 0.000 1.245 114 C CA -2.251 56.440 59.018 -0.546 0.000 1.548 114 C CB -0.004 27.510 27.740 -0.376 0.000 2.214 114 C HN 0.997 8.450 8.230 -1.294 0.000 0.477 115 Y N 7.473 127.690 120.300 -0.138 0.000 2.200 115 Y HA -0.380 4.253 4.550 0.137 0.000 0.290 115 Y C 1.296 177.025 175.900 -0.284 0.000 1.137 115 Y CA 3.804 61.894 58.100 -0.017 0.000 1.163 115 Y CB -0.194 38.387 38.460 0.202 0.000 0.988 115 Y HN 0.495 8.799 8.280 0.039 0.000 0.518 116 A N -1.391 121.174 122.820 -0.425 0.000 1.865 116 A HA -0.208 3.689 4.320 -0.705 0.000 0.217 116 A C 0.856 178.173 177.584 -0.445 0.000 1.191 116 A CA 2.401 53.973 52.037 -0.775 0.000 0.623 116 A CB -0.894 17.084 19.000 -1.702 0.000 0.826 116 A HN 0.028 7.974 8.150 -0.339 0.000 0.444 117 C N -3.289 115.775 119.300 -0.393 0.000 2.435 117 C HA -0.090 4.313 4.460 -0.094 0.000 0.279 117 C C 0.405 175.266 174.990 -0.215 0.000 1.321 117 C CA 0.728 59.629 59.018 -0.196 0.000 1.752 117 C CB -0.544 27.104 27.740 -0.154 0.000 1.959 117 C HN -0.188 7.739 8.230 -0.504 0.000 0.500 118 S N -2.821 112.703 115.700 -0.293 0.000 3.990 118 S HA -0.342 4.076 4.470 -0.087 0.000 0.346 118 S C -1.546 172.829 174.600 -0.375 0.000 1.030 118 S CA 1.247 59.330 58.200 -0.195 0.000 1.011 118 S CB -1.957 61.220 63.200 -0.039 0.000 0.863 118 S HN 0.034 8.014 8.310 -0.363 0.113 0.485 119 K N -3.190 116.620 120.400 -0.983 0.000 2.680 119 K HA 0.271 4.001 4.320 -0.984 0.000 0.295 119 K C -2.741 172.956 176.600 -1.506 0.000 1.052 119 K CA -1.099 54.540 56.287 -1.080 0.000 0.863 119 K CB 1.828 34.102 32.500 -0.377 0.000 1.549 119 K HN -0.047 7.506 8.250 -1.162 0.000 0.391 120 E N 0.446 120.292 120.200 -0.591 0.000 2.249 120 E HA 0.029 4.408 4.350 -0.085 -0.080 0.280 120 E C -0.554 176.012 176.600 -0.058 0.000 1.016 120 E CA -0.542 55.810 56.400 -0.080 0.000 0.830 120 E CB 1.027 30.932 29.700 0.342 0.000 1.081 120 E HN 0.095 8.309 8.360 -0.245 0.000 0.395 121 V N 0.095 119.990 119.914 -0.031 0.000 3.158 121 V HA 0.586 4.677 4.120 -0.049 0.000 0.315 121 V C -1.822 174.317 176.094 0.074 0.000 1.148 121 V CA -3.110 59.151 62.300 -0.065 0.000 1.042 121 V CB 3.408 35.110 31.823 -0.202 0.000 1.101 121 V HN 0.033 8.121 8.190 0.006 0.106 0.448 122 F N -3.748 116.264 119.950 0.103 0.000 2.532 122 F HA 0.417 4.989 4.527 0.076 0.000 0.321 122 F C -1.910 173.973 175.800 0.139 0.000 1.089 122 F CA -1.804 56.255 58.000 0.098 0.000 0.926 122 F CB 2.058 41.100 39.000 0.070 0.000 1.168 122 F HN 0.134 7.964 8.300 -0.782 0.000 0.459 123 L N 3.458 124.833 121.223 0.253 0.000 2.280 123 L HA 0.209 4.640 4.340 0.151 0.000 0.287 123 L C 0.005 177.009 176.870 0.222 0.000 1.023 123 L CA -1.060 53.888 54.840 0.180 0.000 0.819 123 L CB 0.537 42.654 42.059 0.098 0.000 1.212 123 L HN 0.288 8.668 8.230 0.250 0.000 0.420 124 D N 4.644 125.193 120.400 0.250 0.000 2.382 124 D HA -0.031 4.722 4.640 0.189 0.000 0.240 124 D C -0.031 176.337 176.300 0.113 0.000 1.146 124 D CA 0.441 54.554 54.000 0.188 0.000 0.897 124 D CB 1.739 42.648 40.800 0.181 0.000 1.197 124 D HN 0.117 8.658 8.370 0.286 0.000 0.432 125 R N 0.978 121.526 120.500 0.080 0.000 2.156 125 R HA -0.046 4.327 4.340 0.054 0.000 0.207 125 R C 0.187 176.514 176.300 0.045 0.000 1.040 125 R CA 1.141 57.273 56.100 0.054 0.000 1.013 125 R CB 1.033 31.356 30.300 0.038 0.000 0.931 125 R HN 0.187 8.503 8.270 0.076 0.000 0.465 126 K N -1.095 119.333 120.400 0.046 0.000 2.482 126 K HA 0.132 4.473 4.320 0.034 0.000 0.251 126 K C -1.234 175.392 176.600 0.043 0.000 0.936 126 K CA -0.387 55.922 56.287 0.037 0.000 0.791 126 K CB 1.525 34.040 32.500 0.025 0.000 1.213 126 K HN -0.529 7.973 8.250 0.052 -0.221 0.428 127 L N 1.972 123.219 121.223 0.040 0.000 2.546 127 L HA 0.330 4.700 4.340 0.051 0.000 0.185 127 L C 0.492 177.379 176.870 0.030 0.000 1.247 127 L CA 0.493 55.359 54.840 0.042 0.000 0.848 127 L CB 0.542 42.629 42.059 0.045 0.000 1.133 127 L HN 0.446 8.697 8.230 0.035 0.000 0.504 128 G N -1.344 107.471 108.800 0.024 0.000 2.580 128 G HA2 -0.155 3.815 3.960 0.017 0.000 0.204 128 G HA3 -0.155 3.814 3.960 0.016 0.000 0.204 128 G C -0.322 174.588 174.900 0.017 0.000 1.107 128 G CA 0.030 45.141 45.100 0.018 0.000 0.881 128 G HN -0.020 8.285 8.290 0.025 0.000 0.497 129 T N -1.448 113.117 114.554 0.017 0.000 3.018 129 T HA 0.087 4.446 4.350 0.014 0.000 0.246 129 T C 0.637 175.344 174.700 0.011 0.000 1.026 129 T CA 0.940 63.049 62.100 0.015 0.000 1.081 129 T CB 0.634 69.512 68.868 0.017 0.000 0.970 129 T HN 0.063 8.314 8.240 0.018 0.000 0.475 130 Q N 0.000 119.807 119.800 0.011 0.000 2.315 130 Q HA 0.000 4.345 4.340 0.008 0.000 0.214 130 Q CA 0.000 55.808 55.803 0.009 0.000 1.022 130 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 130 Q HN 0.000 8.278 8.270 0.013 0.000 0.481