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 2ezk_1_A DATA FIRST_RESID 76 DATA SEQUENCE MIARPTLEAH DYDREALWSK WDNASDSQRR LAEKWLPAVQ AADEMLNQGI DATA SEQUENCE STKTAFATVA GHYQVSASTL RDKYYQVQKF AKPDWAAALV DGR 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 76 M HA 0.000 4.489 4.480 0.016 0.000 0.227 76 M C 0.000 176.270 176.300 -0.050 0.000 1.140 76 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 76 M CB 0.000 32.582 32.600 -0.030 0.000 1.302 77 I N 4.000 124.523 120.570 -0.078 0.000 2.352 77 I HA -0.017 4.074 4.170 -0.133 0.000 0.303 77 I C -0.929 175.035 176.117 -0.255 0.000 1.194 77 I CA 0.078 61.267 61.300 -0.186 0.000 1.518 77 I CB -1.673 36.125 38.000 -0.336 0.000 1.489 77 I HN 0.244 8.429 8.210 -0.042 0.000 0.702 78 A N 9.238 131.943 122.820 -0.193 0.000 3.185 78 A HA -0.181 4.052 4.320 -0.146 0.000 0.161 78 A C -1.125 176.279 177.584 -0.301 0.000 0.867 78 A CA 1.893 53.817 52.037 -0.188 0.000 1.131 78 A CB 0.340 19.258 19.000 -0.135 0.000 0.830 78 A HN 0.473 8.520 8.150 -0.141 0.019 0.548 79 R N -3.779 116.549 120.500 -0.287 0.000 2.579 79 R HA 0.372 4.365 4.340 -0.578 0.000 0.260 79 R C -2.736 173.411 176.300 -0.255 0.000 1.103 79 R CA -2.034 53.842 56.100 -0.374 0.000 0.942 79 R CB 0.681 30.798 30.300 -0.306 0.000 1.251 79 R HN 0.148 8.290 8.270 -0.213 0.000 0.450 80 P HA 0.254 4.610 4.420 -0.108 0.000 0.330 80 P C -0.670 176.588 177.300 -0.070 0.000 1.274 80 P CA -1.046 61.980 63.100 -0.124 0.000 0.802 80 P CB 1.093 32.745 31.700 -0.081 0.000 1.384 81 T N 2.008 116.549 114.554 -0.023 0.000 3.185 81 T HA 0.069 4.414 4.350 -0.009 0.000 0.287 81 T C -0.423 174.336 174.700 0.099 0.000 1.051 81 T CA 0.543 62.646 62.100 0.006 0.000 1.051 81 T CB -0.746 68.116 68.868 -0.011 0.000 1.034 81 T HN 0.019 8.247 8.240 -0.021 0.000 0.685 82 L N 8.294 129.588 121.223 0.118 0.000 2.382 82 L HA -0.021 4.671 4.340 0.586 0.000 0.259 82 L C -0.336 176.799 176.870 0.443 0.000 1.291 82 L CA 0.586 55.622 54.840 0.327 0.000 1.176 82 L CB -1.965 40.100 42.059 0.010 0.000 1.373 82 L HN 0.266 8.516 8.230 0.034 0.000 0.426 83 E N 3.097 123.438 120.200 0.236 0.000 2.564 83 E HA 0.089 4.439 4.350 -0.000 0.000 0.203 83 E C -0.672 175.475 176.600 -0.754 0.000 0.867 83 E CA 0.349 56.647 56.400 -0.171 0.000 1.250 83 E CB 2.709 32.348 29.700 -0.102 0.000 1.215 83 E HN 0.396 8.857 8.360 0.243 0.045 0.566 84 A N 0.824 123.081 122.820 -0.939 0.000 2.478 84 A HA 0.118 4.156 4.320 -0.470 0.000 0.327 84 A C -1.128 175.936 177.584 -0.867 0.000 1.431 84 A CA 0.065 51.687 52.037 -0.692 0.000 1.014 84 A CB -0.491 18.344 19.000 -0.274 0.000 1.143 84 A HN -0.213 7.571 8.150 -0.609 0.000 0.532 85 H N 1.347 120.392 119.070 -0.041 0.000 3.141 85 H HA 0.053 4.685 4.556 0.127 0.000 0.309 85 H C -1.809 173.499 175.328 -0.033 0.000 1.083 85 H CA -0.898 55.105 56.048 -0.074 0.000 1.466 85 H CB 0.393 29.844 29.762 -0.519 0.000 2.095 85 H HN -0.372 7.629 8.280 -0.464 0.000 0.467 86 D N 0.016 120.596 120.400 0.300 0.000 2.363 86 D HA -0.157 4.570 4.640 0.146 0.000 0.220 86 D C -0.871 175.594 176.300 0.274 0.000 0.994 86 D CA 1.262 55.403 54.000 0.235 0.000 0.890 86 D CB 0.408 41.333 40.800 0.208 0.000 0.906 86 D HN 0.204 8.828 8.370 0.423 0.000 0.530 87 Y N -4.524 115.842 120.300 0.110 0.000 2.409 87 Y HA 0.266 4.846 4.550 0.049 0.000 0.343 87 Y C -1.875 174.040 175.900 0.024 0.000 0.973 87 Y CA -3.880 54.256 58.100 0.061 0.000 1.064 87 Y CB 1.383 39.873 38.460 0.049 0.000 1.207 87 Y HN -0.753 7.627 8.280 0.293 0.076 0.452 88 D N 3.225 123.580 120.400 -0.075 0.000 2.325 88 D HA 0.056 4.495 4.640 -0.335 0.000 0.251 88 D C -0.047 176.191 176.300 -0.103 0.000 1.196 88 D CA 0.204 54.102 54.000 -0.171 0.000 0.866 88 D CB 0.751 41.521 40.800 -0.051 0.000 1.101 88 D HN 0.381 8.783 8.370 0.054 0.000 0.476 89 R N 2.980 123.365 120.500 -0.191 0.000 2.275 89 R HA -0.160 4.216 4.340 0.060 0.000 0.199 89 R C 1.569 177.927 176.300 0.097 0.000 0.989 89 R CA 1.582 57.684 56.100 0.002 0.000 1.016 89 R CB -0.439 29.912 30.300 0.085 0.000 0.918 89 R HN 0.447 8.484 8.270 -0.388 0.000 0.473 90 E N 0.302 120.548 120.200 0.077 0.000 2.136 90 E HA -0.439 4.021 4.350 0.184 0.000 0.202 90 E C 1.706 178.377 176.600 0.119 0.000 1.019 90 E CA 3.182 59.652 56.400 0.117 0.000 0.819 90 E CB -0.979 28.756 29.700 0.060 0.000 0.739 90 E HN 0.589 8.912 8.360 0.002 0.038 0.458 91 A N -1.560 121.307 122.820 0.077 0.000 1.877 91 A HA -0.224 4.136 4.320 0.068 0.000 0.216 91 A C 1.960 179.580 177.584 0.060 0.000 1.186 91 A CA 2.798 54.874 52.037 0.066 0.000 0.620 91 A CB -0.768 18.265 19.000 0.054 0.000 0.822 91 A HN -0.167 8.019 8.150 0.059 -0.000 0.443 92 L N -2.307 118.932 121.223 0.027 0.000 1.994 92 L HA -0.282 4.027 4.340 -0.051 0.000 0.208 92 L C 1.735 178.555 176.870 -0.083 0.000 1.071 92 L CA 3.097 57.892 54.840 -0.076 0.000 0.745 92 L CB -0.117 41.844 42.059 -0.164 0.000 0.892 92 L HN -0.435 7.736 8.230 0.042 0.083 0.431 93 W N -2.485 118.871 121.300 0.093 0.000 2.436 93 W HA -0.332 4.432 4.660 0.172 0.000 0.284 93 W C 2.394 179.014 176.519 0.168 0.000 1.225 93 W CA 3.204 60.620 57.345 0.117 0.000 1.271 93 W CB -0.126 29.346 29.460 0.020 0.000 1.114 93 W HN 0.795 8.887 8.180 0.076 0.134 0.559 94 S N -0.025 115.853 115.700 0.296 0.000 2.383 94 S HA -0.445 4.162 4.470 0.229 0.000 0.229 94 S C 1.882 176.596 174.600 0.191 0.000 1.030 94 S CA 4.146 62.473 58.200 0.213 0.000 1.002 94 S CB -0.506 62.772 63.200 0.130 0.000 0.829 94 S HN 0.788 9.117 8.310 0.241 0.127 0.467 95 K N 1.822 122.317 120.400 0.159 0.000 2.063 95 K HA -0.312 4.047 4.320 0.066 0.000 0.208 95 K C 1.877 178.566 176.600 0.147 0.000 1.048 95 K CA 3.185 59.534 56.287 0.104 0.000 0.928 95 K CB -0.203 32.331 32.500 0.056 0.000 0.713 95 K HN -0.629 7.619 8.250 0.144 0.089 0.442 96 W N -0.944 120.400 121.300 0.074 0.000 2.355 96 W HA -0.293 4.412 4.660 0.074 0.000 0.309 96 W C 1.971 178.572 176.519 0.138 0.000 1.206 96 W CA 3.012 60.435 57.345 0.129 0.000 1.284 96 W CB -0.316 29.322 29.460 0.297 0.000 1.145 96 W HN -0.597 7.723 8.180 0.390 0.094 0.502 97 D N 0.454 121.124 120.400 0.450 0.000 2.149 97 D HA -0.261 4.575 4.640 0.328 0.000 0.198 97 D C 1.182 177.516 176.300 0.056 0.000 0.990 97 D CA 2.744 56.909 54.000 0.275 0.000 0.839 97 D CB -0.163 40.800 40.800 0.272 0.000 0.948 97 D HN 0.084 8.803 8.370 0.580 0.000 0.460 98 N N -2.425 116.302 118.700 0.046 0.000 2.461 98 N HA -0.022 4.717 4.740 -0.001 0.000 0.188 98 N C -0.645 174.825 175.510 -0.066 0.000 1.134 98 N CA 0.445 53.493 53.050 -0.003 0.000 0.878 98 N CB 0.541 39.038 38.487 0.018 0.000 0.972 98 N HN -0.161 8.270 8.380 0.098 0.007 0.456 99 A N -0.819 121.917 122.820 -0.139 0.000 2.406 99 A HA -0.052 4.189 4.320 -0.132 0.000 0.243 99 A C -0.838 176.620 177.584 -0.209 0.000 1.082 99 A CA 0.142 52.058 52.037 -0.200 0.000 0.786 99 A CB 1.047 19.851 19.000 -0.328 0.000 1.029 99 A HN -0.593 7.261 8.150 -0.148 0.207 0.495 100 S N -0.184 115.417 115.700 -0.165 0.000 2.600 100 S HA -0.068 4.339 4.470 -0.105 0.000 0.265 100 S C 1.478 175.980 174.600 -0.162 0.000 1.325 100 S CA -1.297 56.826 58.200 -0.128 0.000 1.002 100 S CB 1.231 64.379 63.200 -0.087 0.000 0.921 100 S HN 0.146 8.513 8.310 -0.145 -0.144 0.554 101 D N 3.382 123.715 120.400 -0.112 0.000 2.117 101 D HA -0.278 4.285 4.640 -0.129 0.000 0.197 101 D C 1.863 178.113 176.300 -0.085 0.000 0.987 101 D CA 3.582 57.523 54.000 -0.098 0.000 0.829 101 D CB -0.126 40.647 40.800 -0.045 0.000 0.961 101 D HN 0.568 8.889 8.370 -0.082 0.000 0.460 102 S N -0.591 115.072 115.700 -0.062 0.000 2.368 102 S HA -0.380 4.082 4.470 -0.013 0.000 0.225 102 S C 2.040 176.612 174.600 -0.047 0.000 1.030 102 S CA 3.151 61.330 58.200 -0.035 0.000 0.999 102 S CB -0.021 63.165 63.200 -0.024 0.000 0.844 102 S HN -0.140 8.127 8.310 -0.060 0.008 0.459 103 Q N 1.537 121.278 119.800 -0.097 0.000 2.079 103 Q HA -0.339 3.967 4.340 -0.057 0.000 0.200 103 Q C 2.545 178.453 176.000 -0.153 0.000 0.974 103 Q CA 3.187 58.922 55.803 -0.113 0.000 0.840 103 Q CB -0.168 28.478 28.738 -0.153 0.000 0.898 103 Q HN -0.581 7.537 8.270 -0.113 0.084 0.430 104 R N -1.323 118.991 120.500 -0.311 0.000 2.092 104 R HA -0.328 3.672 4.340 -0.566 0.000 0.231 104 R C 2.239 178.547 176.300 0.014 0.000 1.119 104 R CA 3.944 59.792 56.100 -0.419 0.000 0.970 104 R CB -0.198 29.676 30.300 -0.710 0.000 0.864 104 R HN -0.438 7.634 8.270 -0.330 0.000 0.440 105 R N 0.089 120.596 120.500 0.012 0.000 2.091 105 R HA -0.299 4.112 4.340 0.119 0.000 0.238 105 R C 2.280 178.659 176.300 0.132 0.000 1.136 105 R CA 3.444 59.596 56.100 0.086 0.000 0.959 105 R CB -0.134 30.195 30.300 0.048 0.000 0.856 105 R HN -0.059 8.170 8.270 -0.055 0.008 0.437 106 L N -1.120 120.175 121.223 0.121 0.000 2.017 106 L HA -0.327 4.153 4.340 0.233 0.000 0.208 106 L C 1.331 178.385 176.870 0.305 0.000 1.073 106 L CA 3.073 58.039 54.840 0.209 0.000 0.745 106 L CB -0.490 41.660 42.059 0.151 0.000 0.894 106 L HN -0.172 8.021 8.230 0.064 0.076 0.432 107 A N -1.715 121.251 122.820 0.243 0.000 1.908 107 A HA -0.444 4.043 4.320 0.278 0.000 0.218 107 A C 1.667 179.452 177.584 0.336 0.000 1.181 107 A CA 3.318 55.537 52.037 0.303 0.000 0.627 107 A CB -0.785 18.441 19.000 0.376 0.000 0.818 107 A HN -0.175 8.074 8.150 0.166 0.000 0.445 108 E N -1.620 118.768 120.200 0.313 0.000 2.077 108 E HA -0.321 4.189 4.350 0.267 0.000 0.193 108 E C 2.657 179.378 176.600 0.201 0.000 0.989 108 E CA 2.710 59.266 56.400 0.259 0.000 0.800 108 E CB -0.117 29.723 29.700 0.232 0.000 0.746 108 E HN -0.078 8.384 8.360 0.303 0.079 0.452 109 K N -0.068 120.442 120.400 0.183 0.000 2.097 109 K HA -0.238 4.120 4.320 0.064 0.000 0.206 109 K C 2.352 178.947 176.600 -0.008 0.000 1.049 109 K CA 2.766 59.096 56.287 0.071 0.000 0.933 109 K CB 0.042 32.554 32.500 0.020 0.000 0.717 109 K HN -0.368 7.918 8.250 0.210 0.090 0.442 110 W N -2.915 118.427 121.300 0.071 0.000 3.047 110 W HA -0.113 4.552 4.660 0.008 0.000 0.250 110 W C 1.716 178.258 176.519 0.038 0.000 1.314 110 W CA 2.273 59.637 57.345 0.032 0.000 1.540 110 W CB 0.123 29.593 29.460 0.016 0.000 1.127 110 W HN -0.419 8.021 8.180 0.434 0.000 0.679 111 L N 1.403 122.779 121.223 0.256 0.000 2.044 111 L HA -0.116 4.388 4.340 0.273 0.000 0.205 111 L C -1.125 175.841 176.870 0.159 0.000 1.075 111 L CA 4.694 59.673 54.840 0.232 0.000 0.747 111 L CB -2.060 40.137 42.059 0.230 0.000 0.903 111 L HN -0.537 7.671 8.230 0.252 0.173 0.435 112 P HA -0.166 4.308 4.420 0.090 0.000 0.221 112 P C 0.910 178.150 177.300 -0.099 0.000 1.150 112 P CA 2.317 65.449 63.100 0.053 0.000 0.800 112 P CB -1.039 30.724 31.700 0.106 0.000 0.787 113 A N -1.367 121.297 122.820 -0.260 0.000 1.898 113 A HA -0.139 3.659 4.320 -0.870 0.000 0.214 113 A C 2.081 179.617 177.584 -0.079 0.000 1.183 113 A CA 2.920 54.659 52.037 -0.497 0.000 0.622 113 A CB -0.558 18.082 19.000 -0.599 0.000 0.824 113 A HN -0.276 7.745 8.150 -0.167 0.028 0.444 114 V N -0.786 119.190 119.914 0.103 0.000 2.358 114 V HA -0.474 3.859 4.120 0.355 0.000 0.246 114 V C 2.073 178.370 176.094 0.338 0.000 1.047 114 V CA 3.675 66.130 62.300 0.260 0.000 1.035 114 V CB -0.975 30.939 31.823 0.152 0.000 0.658 114 V HN -0.608 7.646 8.190 0.107 0.000 0.452 115 Q N -0.584 119.378 119.800 0.271 0.000 2.079 115 Q HA -0.437 4.103 4.340 0.332 0.000 0.200 115 Q C 2.150 178.253 176.000 0.173 0.000 0.974 115 Q CA 3.458 59.412 55.803 0.250 0.000 0.840 115 Q CB -0.114 28.729 28.738 0.174 0.000 0.898 115 Q HN -0.180 8.220 8.270 0.217 0.000 0.430 116 A N -1.173 121.710 122.820 0.106 0.000 1.902 116 A HA -0.259 4.112 4.320 0.085 0.000 0.217 116 A C 1.587 179.206 177.584 0.059 0.000 1.181 116 A CA 2.737 54.821 52.037 0.078 0.000 0.623 116 A CB -0.636 18.404 19.000 0.068 0.000 0.818 116 A HN -0.377 7.816 8.150 0.071 0.000 0.443 117 A N -1.856 120.997 122.820 0.055 0.000 1.908 117 A HA -0.424 3.811 4.320 -0.142 0.000 0.218 117 A C 1.220 178.774 177.584 -0.050 0.000 1.181 117 A CA 3.082 55.083 52.037 -0.061 0.000 0.627 117 A CB -0.780 18.176 19.000 -0.073 0.000 0.818 117 A HN -0.311 7.887 8.150 0.080 0.000 0.445 118 D N -0.935 119.584 120.400 0.198 0.000 2.123 118 D HA -0.294 4.481 4.640 0.224 0.000 0.196 118 D C 2.244 178.597 176.300 0.089 0.000 0.992 118 D CA 2.999 57.144 54.000 0.243 0.000 0.833 118 D CB -0.212 40.819 40.800 0.385 0.000 0.954 118 D HN -0.496 7.983 8.370 0.331 0.090 0.455 119 E N -0.668 119.574 120.200 0.070 0.000 2.077 119 E HA -0.342 4.031 4.350 0.038 0.000 0.193 119 E C 2.705 179.303 176.600 -0.004 0.000 0.989 119 E CA 2.910 59.331 56.400 0.034 0.000 0.800 119 E CB -0.031 29.693 29.700 0.039 0.000 0.746 119 E HN -0.758 7.653 8.360 0.093 0.005 0.452 120 M N -1.359 118.218 119.600 -0.038 0.000 2.175 120 M HA -0.324 4.128 4.480 -0.047 0.000 0.264 120 M C 2.389 178.624 176.300 -0.108 0.000 1.063 120 M CA 4.280 59.533 55.300 -0.078 0.000 1.119 120 M CB 0.299 32.824 32.600 -0.125 0.000 1.377 120 M HN -0.627 7.561 8.290 -0.034 0.082 0.415 121 L N -1.298 119.838 121.223 -0.146 0.000 2.093 121 L HA -0.315 3.930 4.340 -0.159 0.000 0.208 121 L C 3.158 179.996 176.870 -0.054 0.000 1.085 121 L CA 2.853 57.609 54.840 -0.139 0.000 0.755 121 L CB -0.653 41.294 42.059 -0.188 0.000 0.904 121 L HN 0.119 8.254 8.230 -0.159 0.000 0.435 122 N N 0.659 119.347 118.700 -0.021 0.000 2.166 122 N HA -0.282 4.467 4.740 0.014 0.000 0.186 122 N C 1.287 176.795 175.510 -0.004 0.000 1.019 122 N CA 2.897 55.950 53.050 0.004 0.000 0.856 122 N CB -0.143 38.356 38.487 0.020 0.000 0.993 122 N HN -0.195 8.162 8.380 -0.019 0.011 0.426 123 Q N -1.738 118.054 119.800 -0.014 0.000 2.515 123 Q HA -0.079 4.258 4.340 -0.005 0.000 0.212 123 Q C 0.408 176.397 176.000 -0.017 0.000 0.970 123 Q CA 0.122 55.917 55.803 -0.012 0.000 0.941 123 Q CB 0.402 29.132 28.738 -0.013 0.000 0.998 123 Q HN -0.668 7.487 8.270 -0.022 0.102 0.518 124 G N -0.431 108.354 108.800 -0.024 0.000 2.176 124 G HA2 -0.356 3.638 3.960 -0.022 0.000 0.252 124 G HA3 -0.356 3.598 3.960 -0.011 0.000 0.252 124 G C -0.073 174.808 174.900 -0.031 0.000 1.024 124 G CA 0.508 45.595 45.100 -0.022 0.000 0.755 124 G HN -0.231 7.811 8.290 -0.028 0.231 0.507 125 I N -0.947 119.592 120.570 -0.052 0.000 2.575 125 I HA -0.060 4.088 4.170 -0.036 0.000 0.285 125 I C 0.139 176.215 176.117 -0.068 0.000 1.085 125 I CA -0.190 61.076 61.300 -0.056 0.000 1.403 125 I CB 0.803 38.761 38.000 -0.070 0.000 1.409 125 I HN -0.677 7.475 8.210 -0.063 0.020 0.557 126 S N 4.334 120.008 115.700 -0.043 0.000 2.558 126 S HA -0.117 4.344 4.470 -0.015 0.000 0.291 126 S C 1.319 175.885 174.600 -0.055 0.000 1.306 126 S CA 0.248 58.432 58.200 -0.027 0.000 1.056 126 S CB 1.059 64.256 63.200 -0.005 0.000 0.836 126 S HN 0.084 8.375 8.310 -0.032 0.000 0.504 127 T N 5.299 119.841 114.554 -0.021 0.000 2.720 127 T HA -0.339 3.846 4.350 -0.275 0.000 0.268 127 T C 1.640 176.407 174.700 0.112 0.000 1.037 127 T CA 3.471 65.560 62.100 -0.018 0.000 1.144 127 T CB -0.101 68.891 68.868 0.206 0.000 0.864 127 T HN 0.489 8.738 8.240 0.014 0.000 0.444 128 K N 0.924 121.405 120.400 0.135 0.000 2.009 128 K HA -0.320 4.136 4.320 0.227 0.000 0.210 128 K C 1.939 178.589 176.600 0.082 0.000 1.049 128 K CA 3.810 60.184 56.287 0.144 0.000 0.929 128 K CB -0.636 31.913 32.500 0.083 0.000 0.714 128 K HN -0.027 8.283 8.250 0.099 0.000 0.440 129 T N 0.990 115.555 114.554 0.018 0.000 2.746 129 T HA -0.306 4.043 4.350 -0.001 0.000 0.267 129 T C 1.456 176.122 174.700 -0.057 0.000 1.039 129 T CA 4.205 66.297 62.100 -0.014 0.000 1.142 129 T CB -0.718 68.137 68.868 -0.022 0.000 0.866 129 T HN -0.197 8.051 8.240 0.014 0.000 0.444 130 A N 2.692 125.429 122.820 -0.139 0.000 1.858 130 A HA -0.216 3.995 4.320 -0.182 0.000 0.216 130 A C 2.040 179.461 177.584 -0.271 0.000 1.190 130 A CA 3.001 54.875 52.037 -0.271 0.000 0.617 130 A CB -0.652 18.054 19.000 -0.491 0.000 0.827 130 A HN 0.417 8.378 8.150 -0.133 0.109 0.443 131 F N -1.822 118.106 119.950 -0.038 0.000 2.146 131 F HA -0.296 4.214 4.527 -0.029 0.000 0.298 131 F C 1.923 177.712 175.800 -0.019 0.000 1.096 131 F CA 2.839 60.822 58.000 -0.027 0.000 1.275 131 F CB -0.678 38.311 39.000 -0.019 0.000 1.008 131 F HN 0.345 8.388 8.300 -0.243 0.111 0.480 132 A N -0.171 122.737 122.820 0.147 0.000 1.877 132 A HA -0.452 3.912 4.320 0.074 0.000 0.216 132 A C 1.940 179.510 177.584 -0.023 0.000 1.186 132 A CA 3.526 55.598 52.037 0.058 0.000 0.620 132 A CB -0.995 18.024 19.000 0.032 0.000 0.822 132 A HN 0.863 8.987 8.150 0.145 0.114 0.443 133 T N 1.213 115.729 114.554 -0.064 0.000 2.708 133 T HA -0.343 3.821 4.350 -0.309 0.000 0.266 133 T C 2.021 176.606 174.700 -0.190 0.000 1.037 133 T CA 4.256 66.238 62.100 -0.197 0.000 1.146 133 T CB -0.581 68.222 68.868 -0.109 0.000 0.865 133 T HN 0.039 8.147 8.240 -0.038 0.109 0.435 134 V N 2.084 122.008 119.914 0.017 0.000 2.343 134 V HA -0.460 3.877 4.120 0.362 0.000 0.247 134 V C 1.426 177.650 176.094 0.216 0.000 1.051 134 V CA 4.244 66.659 62.300 0.191 0.000 1.036 134 V CB -0.861 31.037 31.823 0.126 0.000 0.654 134 V HN -0.326 7.870 8.190 0.010 0.000 0.451 135 A N -0.894 122.002 122.820 0.126 0.000 1.969 135 A HA -0.077 4.417 4.320 0.134 -0.094 0.218 135 A C 2.046 179.659 177.584 0.049 0.000 1.169 135 A CA 2.917 55.017 52.037 0.105 0.000 0.635 135 A CB -0.495 18.558 19.000 0.088 0.000 0.810 135 A HN 0.590 8.697 8.150 0.116 0.112 0.445 136 G N -2.149 106.624 108.800 -0.044 0.000 2.404 136 G HA2 -0.276 3.658 3.960 -0.043 0.000 0.214 136 G HA3 -0.276 3.562 3.960 -0.202 0.000 0.214 136 G C 1.478 176.340 174.900 -0.062 0.000 1.189 136 G CA 1.679 46.716 45.100 -0.105 0.000 0.789 136 G HN 0.052 8.082 8.290 -0.075 0.215 0.533 137 H N 0.471 119.547 119.070 0.009 0.000 2.363 137 H HA -0.075 4.388 4.556 -0.156 0.000 0.301 137 H C 0.724 175.873 175.328 -0.299 0.000 1.074 137 H CA 1.735 57.692 56.048 -0.151 0.000 1.354 137 H CB 0.679 30.337 29.762 -0.174 0.000 1.397 137 H HN -0.310 7.779 8.280 -0.320 0.000 0.516 138 Y N -2.221 118.124 120.300 0.076 0.000 2.342 138 Y HA 0.102 4.638 4.550 -0.023 0.000 0.334 138 Y C 0.072 175.945 175.900 -0.045 0.000 1.067 138 Y CA -1.198 56.892 58.100 -0.017 0.000 1.128 138 Y CB 1.163 39.584 38.460 -0.066 0.000 1.200 138 Y HN 0.312 8.691 8.280 0.366 0.120 0.464 139 Q N 4.297 124.132 119.800 0.059 0.000 3.184 139 Q HA 0.039 4.399 4.340 0.034 0.000 0.288 139 Q C -0.946 175.059 176.000 0.007 0.000 1.412 139 Q CA 0.015 55.833 55.803 0.025 0.000 0.991 139 Q CB -1.178 27.563 28.738 0.005 0.000 1.688 139 Q HN 0.568 8.858 8.270 0.033 0.000 0.554 140 V N -4.405 115.519 119.914 0.017 0.000 3.040 140 V HA 0.321 4.468 4.120 0.044 0.000 0.312 140 V C -1.223 174.933 176.094 0.105 0.000 1.115 140 V CA -2.543 59.764 62.300 0.012 0.000 0.998 140 V CB 2.227 33.914 31.823 -0.226 0.000 1.042 140 V HN -0.459 7.703 8.190 0.057 0.062 0.433 141 S N 1.812 117.617 115.700 0.175 0.000 2.510 141 S HA 0.083 4.605 4.470 0.087 0.000 0.279 141 S C 1.251 175.919 174.600 0.113 0.000 1.284 141 S CA 0.254 58.529 58.200 0.125 0.000 1.059 141 S CB 1.232 64.501 63.200 0.116 0.000 0.901 141 S HN 0.135 8.601 8.310 0.259 0.000 0.491 142 A N 8.662 131.518 122.820 0.059 0.000 1.940 142 A HA -0.286 4.073 4.320 0.066 0.000 0.219 142 A C 2.216 179.730 177.584 -0.117 0.000 1.176 142 A CA 3.144 55.183 52.037 0.003 0.000 0.631 142 A CB -0.593 18.409 19.000 0.003 0.000 0.814 142 A HN 0.842 9.023 8.150 0.052 0.000 0.446 143 S N -2.836 112.819 115.700 -0.075 0.000 2.368 143 S HA -0.287 4.082 4.470 -0.168 0.000 0.225 143 S C 1.772 176.337 174.600 -0.059 0.000 1.030 143 S CA 3.416 61.558 58.200 -0.097 0.000 0.999 143 S CB -0.769 62.400 63.200 -0.052 0.000 0.844 143 S HN 0.184 8.470 8.310 -0.030 0.007 0.459 144 T N 4.248 118.808 114.554 0.011 0.000 2.737 144 T HA -0.243 4.082 4.350 -0.042 0.000 0.265 144 T C 1.778 176.497 174.700 0.032 0.000 1.038 144 T CA 3.511 65.620 62.100 0.015 0.000 1.144 144 T CB -0.390 68.538 68.868 0.101 0.000 0.866 144 T HN -0.323 7.859 8.240 0.043 0.083 0.434 145 L N 1.382 122.712 121.223 0.177 0.000 2.042 145 L HA -0.328 4.218 4.340 0.344 0.000 0.210 145 L C 1.192 178.126 176.870 0.107 0.000 1.076 145 L CA 3.107 58.105 54.840 0.263 0.000 0.749 145 L CB -0.228 42.038 42.059 0.344 0.000 0.893 145 L HN -0.071 8.287 8.230 0.214 0.000 0.432 146 R N -1.209 119.230 120.500 -0.103 0.000 2.081 146 R HA -0.482 3.810 4.340 -0.080 0.000 0.235 146 R C 1.915 178.271 176.300 0.095 0.000 1.131 146 R CA 3.933 59.936 56.100 -0.160 0.000 0.960 146 R CB -0.452 29.556 30.300 -0.487 0.000 0.856 146 R HN -0.166 7.989 8.270 -0.192 0.000 0.436 147 D N -1.021 119.404 120.400 0.042 0.000 2.123 147 D HA -0.233 4.496 4.640 0.150 0.000 0.196 147 D C 2.569 178.898 176.300 0.049 0.000 0.992 147 D CA 3.230 57.272 54.000 0.069 0.000 0.833 147 D CB -0.338 40.450 40.800 -0.019 0.000 0.954 147 D HN -0.493 7.862 8.370 -0.025 0.000 0.455 148 K N -0.040 120.341 120.400 -0.031 0.000 2.148 148 K HA -0.217 4.008 4.320 -0.158 0.000 0.204 148 K C 2.190 178.711 176.600 -0.132 0.000 1.050 148 K CA 2.877 59.089 56.287 -0.126 0.000 0.942 148 K CB 0.117 32.490 32.500 -0.210 0.000 0.724 148 K HN -0.579 7.648 8.250 -0.037 0.000 0.446 149 Y N 1.469 121.678 120.300 -0.150 0.000 2.145 149 Y HA -0.502 3.855 4.550 -0.321 0.000 0.286 149 Y C 2.234 177.975 175.900 -0.266 0.000 1.145 149 Y CA 4.117 62.070 58.100 -0.245 0.000 1.148 149 Y CB 0.133 38.478 38.460 -0.192 0.000 0.981 149 Y HN -0.064 8.215 8.280 0.139 0.085 0.507 150 Y N -3.914 116.481 120.300 0.159 0.000 2.263 150 Y HA -0.454 4.195 4.550 0.164 0.000 0.292 150 Y C 2.138 178.029 175.900 -0.016 0.000 1.130 150 Y CA 3.588 61.748 58.100 0.100 0.000 1.179 150 Y CB -0.362 38.157 38.460 0.098 0.000 0.998 150 Y HN -0.647 7.757 8.280 0.207 0.000 0.532 151 Q N -0.980 118.870 119.800 0.083 0.000 2.084 151 Q HA -0.245 4.155 4.340 0.100 0.000 0.202 151 Q C 2.642 178.647 176.000 0.008 0.000 0.978 151 Q CA 3.059 58.881 55.803 0.032 0.000 0.844 151 Q CB 0.228 28.936 28.738 -0.049 0.000 0.898 151 Q HN -0.642 7.601 8.270 0.083 0.076 0.426 152 V N -4.646 115.098 119.914 -0.284 0.000 3.461 152 V HA -0.153 3.878 4.120 -0.149 0.000 0.267 152 V C 0.620 176.644 176.094 -0.116 0.000 1.186 152 V CA 0.754 62.756 62.300 -0.497 0.000 1.154 152 V CB -1.212 29.628 31.823 -1.639 0.000 0.802 152 V HN -0.121 7.832 8.190 -0.395 0.000 0.474 153 Q N 0.170 119.936 119.800 -0.057 0.000 2.096 153 Q HA -0.333 4.156 4.340 0.249 0.000 0.204 153 Q C 1.217 177.326 176.000 0.182 0.000 0.982 153 Q CA 3.112 58.998 55.803 0.139 0.000 0.850 153 Q CB -0.204 28.611 28.738 0.129 0.000 0.901 153 Q HN -0.684 7.331 8.270 -0.124 0.181 0.422 154 K N -4.253 116.201 120.400 0.089 0.000 2.432 154 K HA -0.146 4.128 4.320 -0.076 0.000 0.196 154 K C 0.214 176.640 176.600 -0.289 0.000 1.038 154 K CA 0.638 56.846 56.287 -0.132 0.000 0.986 154 K CB 0.315 32.637 32.500 -0.295 0.000 0.782 154 K HN -0.437 7.873 8.250 0.113 0.008 0.485 155 F N -0.583 119.454 119.950 0.144 0.000 2.421 155 F HA 0.036 4.600 4.527 0.061 0.000 0.337 155 F C -0.754 175.257 175.800 0.350 0.000 1.105 155 F CA -0.828 57.286 58.000 0.190 0.000 1.049 155 F CB 1.582 40.684 39.000 0.170 0.000 1.139 155 F HN -0.607 7.758 8.300 0.427 0.191 0.479 156 A N 4.421 127.432 122.820 0.318 0.000 2.531 156 A HA -0.065 4.295 4.320 0.066 0.000 0.236 156 A C 0.510 178.029 177.584 -0.108 0.000 1.062 156 A CA 0.458 52.573 52.037 0.130 0.000 0.760 156 A CB 0.768 19.865 19.000 0.162 0.000 0.995 156 A HN 0.063 8.416 8.150 0.254 -0.051 0.501 157 K N 3.095 123.140 120.400 -0.592 0.000 2.059 157 K HA -0.347 2.053 4.320 -3.200 0.000 0.212 157 K C 0.386 176.687 176.600 -0.499 0.000 1.050 157 K CA 5.018 60.504 56.287 -1.336 0.000 0.927 157 K CB -2.077 29.784 32.500 -1.066 0.000 0.714 157 K HN 0.419 8.418 8.250 -0.419 0.000 0.447 158 P HA -0.191 4.244 4.420 0.026 0.000 0.217 158 P C 0.252 177.722 177.300 0.283 0.000 1.148 158 P CA 2.483 65.624 63.100 0.069 0.000 0.828 158 P CB -0.705 31.063 31.700 0.113 0.000 0.783 159 D N -3.434 117.120 120.400 0.256 0.000 2.340 159 D HA -0.025 4.646 4.640 0.051 0.000 0.220 159 D C 1.487 177.900 176.300 0.189 0.000 1.039 159 D CA 0.822 54.919 54.000 0.163 0.000 0.866 159 D CB -1.134 39.764 40.800 0.164 0.000 0.913 159 D HN -0.301 8.073 8.370 0.197 0.114 0.523 160 W N 0.905 122.217 121.300 0.020 0.000 2.342 160 W HA -0.348 4.263 4.660 -0.081 0.000 0.297 160 W C 1.228 177.729 176.519 -0.031 0.000 1.213 160 W CA 3.798 61.126 57.345 -0.027 0.000 1.251 160 W CB -1.176 28.288 29.460 0.008 0.000 1.136 160 W HN 0.414 8.582 8.180 0.326 0.207 0.526 161 A N -2.192 120.786 122.820 0.265 0.000 1.940 161 A HA -0.369 4.115 4.320 0.273 0.000 0.219 161 A C 1.499 179.193 177.584 0.183 0.000 1.176 161 A CA 3.062 55.229 52.037 0.216 0.000 0.631 161 A CB -1.314 17.753 19.000 0.112 0.000 0.814 161 A HN 0.124 8.447 8.150 0.298 0.006 0.446 162 A N -2.220 120.539 122.820 -0.101 0.000 1.929 162 A HA -0.304 4.136 4.320 0.200 0.000 0.216 162 A C 1.640 179.138 177.584 -0.144 0.000 1.176 162 A CA 2.505 54.435 52.037 -0.178 0.000 0.628 162 A CB -0.622 17.891 19.000 -0.811 0.000 0.816 162 A HN -0.783 7.138 8.150 -0.219 0.097 0.444 163 A N -1.084 121.601 122.820 -0.225 0.000 1.933 163 A HA -0.236 3.808 4.320 -0.459 0.000 0.218 163 A C 1.518 178.945 177.584 -0.262 0.000 1.175 163 A CA 2.803 54.610 52.037 -0.383 0.000 0.628 163 A CB -0.619 18.023 19.000 -0.596 0.000 0.814 163 A HN -0.056 7.909 8.150 -0.184 0.074 0.444 164 L N -4.533 116.610 121.223 -0.134 0.000 2.201 164 L HA -0.265 3.954 4.340 -0.202 0.000 0.212 164 L C 1.230 178.060 176.870 -0.068 0.000 1.105 164 L CA 1.341 56.116 54.840 -0.109 0.000 0.775 164 L CB -0.129 41.931 42.059 0.001 0.000 0.913 164 L HN -0.500 7.683 8.230 -0.062 0.010 0.440 165 V N -3.899 116.017 119.914 0.002 0.000 2.407 165 V HA -0.322 3.783 4.120 -0.025 0.000 0.248 165 V C 0.677 176.725 176.094 -0.076 0.000 1.055 165 V CA 1.943 64.234 62.300 -0.015 0.000 1.049 165 V CB 0.171 32.020 31.823 0.043 0.000 0.662 165 V HN -0.850 7.233 8.190 0.049 0.136 0.455 166 D N 0.386 120.721 120.400 -0.109 0.000 2.470 166 D HA -0.015 4.567 4.640 -0.097 0.000 0.226 166 D C 0.184 176.398 176.300 -0.143 0.000 1.196 166 D CA -0.012 53.914 54.000 -0.124 0.000 0.979 166 D CB -0.713 39.997 40.800 -0.151 0.000 1.059 166 D HN -0.853 7.355 8.370 -0.121 0.090 0.515 167 G N 3.083 111.810 108.800 -0.123 0.000 2.488 167 G HA2 0.136 3.999 3.960 -0.162 0.000 0.318 167 G HA3 0.136 4.018 3.960 -0.130 0.000 0.318 167 G C -0.457 174.380 174.900 -0.105 0.000 1.188 167 G CA -0.446 44.575 45.100 -0.133 0.000 0.944 167 G HN -0.611 7.616 8.290 -0.104 0.000 0.495 168 R N 0.000 120.439 120.500 -0.101 0.000 2.786 168 R HA 0.000 4.298 4.340 -0.070 0.000 0.208 168 R CA 0.000 56.054 56.100 -0.076 0.000 0.921 168 R CB 0.000 30.257 30.300 -0.072 0.000 0.687 168 R HN 0.000 8.200 8.270 -0.116 0.000 0.535