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 1kb9_1_F DATA FIRST_RESID 74 DATA SEQUENCE VTDQLEDLRE HFKNTEEGKA LVHHYEEcAE RVKIQQQQPG YADLEHKEDc DATA SEQUENCE VEEFFHLQHY LDTATAPRLF DKLK 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 74 V HA 0.000 4.120 4.120 0.000 0.000 0.000 74 V C 0.000 176.091 176.094 -0.005 0.000 0.000 74 V CA 0.000 62.296 62.300 -0.007 0.000 0.000 74 V CB 0.000 31.817 31.823 -0.011 0.000 0.000 75 T N 0.494 115.046 114.554 -0.003 0.000 2.889 75 T HA 0.354 4.705 4.350 0.001 0.000 0.291 75 T C -0.295 174.405 174.700 0.001 0.000 0.995 75 T CA 0.016 62.117 62.100 0.002 0.000 1.092 75 T CB 0.746 69.618 68.868 0.006 0.000 0.954 75 T HN 0.972 9.212 8.240 0.000 0.000 0.506 76 D N 3.071 123.473 120.400 0.005 0.000 2.531 76 D HA 0.013 4.654 4.640 0.001 0.000 0.239 76 D C 1.137 177.442 176.300 0.009 0.000 1.144 76 D CA 0.487 54.489 54.000 0.005 0.000 0.869 76 D CB 0.892 41.699 40.800 0.011 0.000 1.160 76 D HN 0.522 8.892 8.370 0.000 0.000 0.484 77 Q N 2.317 122.118 119.800 0.003 0.000 2.124 77 Q HA -0.061 4.279 4.340 0.001 0.000 0.202 77 Q C 1.596 177.614 176.000 0.030 0.000 0.977 77 Q CA 0.832 56.641 55.803 0.009 0.000 0.850 77 Q CB -0.185 28.551 28.738 -0.005 0.000 0.901 77 Q HN 0.603 8.873 8.270 0.000 0.000 0.429 78 L N 0.706 121.949 121.223 0.034 0.000 2.044 78 L HA -0.099 4.242 4.340 0.001 0.000 0.205 78 L C 1.849 178.752 176.870 0.055 0.000 1.075 78 L CA 1.799 56.668 54.840 0.049 0.000 0.747 78 L CB -0.385 41.700 42.059 0.044 0.000 0.903 78 L HN 0.167 8.397 8.230 0.000 0.000 0.435 79 E N -0.544 119.683 120.200 0.045 0.000 2.160 79 E HA -0.268 4.082 4.350 0.001 0.000 0.195 79 E C 1.730 178.367 176.600 0.062 0.000 0.991 79 E CA 1.368 57.798 56.400 0.051 0.000 0.810 79 E CB -0.208 29.516 29.700 0.040 0.000 0.742 79 E HN 0.646 9.006 8.360 0.000 0.000 0.466 80 D N 0.898 121.330 120.400 0.053 0.000 2.078 80 D HA -0.145 4.495 4.640 0.001 0.000 0.193 80 D C 2.196 178.551 176.300 0.091 0.000 0.990 80 D CA 0.807 54.839 54.000 0.053 0.000 0.827 80 D CB 0.007 40.822 40.800 0.025 0.000 0.975 80 D HN 0.143 8.513 8.370 0.000 0.000 0.451 81 L N 0.342 121.630 121.223 0.108 0.000 2.131 81 L HA -0.128 4.212 4.340 0.001 0.000 0.210 81 L C 2.936 179.997 176.870 0.319 0.000 1.092 81 L CA 0.814 55.779 54.840 0.208 0.000 0.759 81 L CB -0.218 41.962 42.059 0.201 0.000 0.903 81 L HN 0.013 8.243 8.230 0.000 0.000 0.435 82 R N -0.315 120.302 120.500 0.194 0.000 2.062 82 R HA -0.184 4.156 4.340 0.001 0.000 0.231 82 R C 2.249 178.654 176.300 0.175 0.000 1.136 82 R CA 1.329 57.534 56.100 0.174 0.000 0.948 82 R CB -0.216 30.138 30.300 0.090 0.000 0.845 82 R HN 0.132 8.402 8.270 0.000 0.000 0.430 83 E N 0.137 120.414 120.200 0.128 0.000 2.070 83 E HA -0.252 4.098 4.350 0.001 0.000 0.197 83 E C 1.758 178.408 176.600 0.083 0.000 1.004 83 E CA 1.831 58.288 56.400 0.095 0.000 0.805 83 E CB -0.230 29.515 29.700 0.075 0.000 0.744 83 E HN 0.380 8.740 8.360 0.000 0.000 0.451 84 H N -1.334 117.729 119.070 -0.011 0.000 2.319 84 H HA -0.118 4.439 4.556 0.001 0.000 0.299 84 H C 1.635 176.845 175.328 -0.197 0.000 1.092 84 H CA 2.221 58.186 56.048 -0.139 0.000 1.302 84 H CB -0.444 29.172 29.762 -0.243 0.000 1.373 84 H HN 0.249 8.529 8.280 0.000 0.000 0.497 85 F N 0.553 120.506 119.950 0.005 0.000 2.456 85 F HA 0.060 4.587 4.527 0.001 0.000 0.298 85 F C 2.190 178.049 175.800 0.098 0.000 1.104 85 F CA 0.667 58.675 58.000 0.013 0.000 1.435 85 F CB 0.065 39.087 39.000 0.036 0.000 1.078 85 F HN 0.104 8.404 8.300 0.000 0.000 0.546 86 K N -0.148 120.373 120.400 0.202 0.000 2.362 86 K HA -0.076 4.244 4.320 0.001 0.000 0.200 86 K C 0.753 177.389 176.600 0.059 0.000 1.046 86 K CA 0.731 57.106 56.287 0.146 0.000 0.952 86 K CB -0.148 32.415 32.500 0.105 0.000 0.753 86 K HN 0.194 8.444 8.250 0.000 0.000 0.466 87 N N 1.310 119.999 118.700 -0.018 0.000 2.251 87 N HA -0.005 4.735 4.740 0.001 0.000 0.217 87 N C -0.086 175.360 175.510 -0.106 0.000 1.124 87 N CA 0.250 53.258 53.050 -0.070 0.000 0.843 87 N CB 0.751 39.183 38.487 -0.093 0.000 1.024 87 N HN 0.250 8.630 8.380 0.000 0.000 0.501 88 T N -2.485 112.032 114.554 -0.061 0.000 2.862 88 T HA 0.273 4.624 4.350 0.001 0.000 0.276 88 T C 1.321 176.008 174.700 -0.022 0.000 0.974 88 T CA -0.467 61.610 62.100 -0.039 0.000 0.966 88 T CB 1.898 70.819 68.868 0.090 0.000 1.072 88 T HN -0.216 8.024 8.240 0.000 0.000 0.538 89 E N 0.707 120.897 120.200 -0.017 0.000 2.058 89 E HA -0.143 4.208 4.350 0.001 0.000 0.194 89 E C 2.011 178.567 176.600 -0.072 0.000 0.997 89 E CA 1.625 58.003 56.400 -0.036 0.000 0.801 89 E CB -0.314 29.375 29.700 -0.019 0.000 0.746 89 E HN 0.784 9.144 8.360 0.000 0.000 0.450 90 E N -0.575 119.564 120.200 -0.101 0.000 2.077 90 E HA -0.094 4.257 4.350 0.001 0.000 0.193 90 E C 2.077 178.418 176.600 -0.431 0.000 0.989 90 E CA 1.165 57.399 56.400 -0.276 0.000 0.800 90 E CB -0.628 28.837 29.700 -0.393 0.000 0.746 90 E HN 0.329 8.689 8.360 0.000 0.000 0.452 91 G N 1.090 109.691 108.800 -0.332 0.000 2.418 91 G HA2 -0.288 3.673 3.960 0.001 0.000 0.217 91 G HA3 -0.288 3.673 3.960 0.001 0.000 0.217 91 G C 1.451 176.312 174.900 -0.065 0.000 1.158 91 G CA 0.754 45.761 45.100 -0.156 0.000 0.771 91 G HN 0.137 8.427 8.290 0.000 0.000 0.545 92 K N 0.421 120.788 120.400 -0.055 0.000 2.057 92 K HA 0.051 4.372 4.320 0.001 0.000 0.207 92 K C 2.956 179.524 176.600 -0.054 0.000 1.049 92 K CA 0.941 57.205 56.287 -0.039 0.000 0.931 92 K CB -0.213 32.254 32.500 -0.054 0.000 0.714 92 K HN 0.257 8.507 8.250 0.000 0.000 0.440 93 A N 1.014 123.779 122.820 -0.092 0.000 1.908 93 A HA -0.167 4.154 4.320 0.001 0.000 0.218 93 A C 1.956 179.464 177.584 -0.127 0.000 1.181 93 A CA 1.329 53.293 52.037 -0.122 0.000 0.627 93 A CB -0.398 18.564 19.000 -0.063 0.000 0.818 93 A HN 0.102 8.252 8.150 0.000 0.000 0.445 94 L N -0.159 121.044 121.223 -0.033 0.000 2.109 94 L HA -0.103 4.237 4.340 0.001 0.000 0.207 94 L C 2.810 179.751 176.870 0.119 0.000 1.086 94 L CA 1.965 56.849 54.840 0.073 0.000 0.760 94 L CB -0.960 41.111 42.059 0.021 0.000 0.910 94 L HN 0.446 8.676 8.230 0.000 0.000 0.437 95 V N -2.950 117.022 119.914 0.096 0.000 2.667 95 V HA -0.241 3.879 4.120 0.001 0.000 0.252 95 V C 2.452 178.651 176.094 0.174 0.000 1.065 95 V CA 1.625 64.030 62.300 0.175 0.000 1.083 95 V CB -0.965 30.943 31.823 0.141 0.000 0.692 95 V HN 0.585 8.775 8.190 0.000 0.000 0.468 96 H N -0.153 118.888 119.070 -0.049 0.000 2.293 96 H HA -0.194 4.363 4.556 0.001 0.000 0.300 96 H C 2.420 177.691 175.328 -0.095 0.000 1.082 96 H CA 2.262 58.235 56.048 -0.125 0.000 1.308 96 H CB -0.163 29.437 29.762 -0.269 0.000 1.375 96 H HN 0.552 8.832 8.280 0.000 0.000 0.495 97 H N -0.737 118.288 119.070 -0.075 0.000 2.387 97 H HA -0.162 4.395 4.556 0.001 0.000 0.299 97 H C 2.143 177.431 175.328 -0.068 0.000 1.090 97 H CA 1.436 57.402 56.048 -0.137 0.000 1.332 97 H CB -0.770 28.961 29.762 -0.051 0.000 1.386 97 H HN 0.511 8.791 8.280 0.000 0.000 0.516 98 Y N 1.856 122.198 120.300 0.071 0.000 2.200 98 Y HA -0.139 4.411 4.550 0.001 0.000 0.290 98 Y C 2.414 178.342 175.900 0.047 0.000 1.137 98 Y CA 1.503 59.656 58.100 0.087 0.000 1.163 98 Y CB -0.009 38.540 38.460 0.147 0.000 0.988 98 Y HN -0.006 8.274 8.280 0.000 0.000 0.518 99 E N 0.660 120.773 120.200 -0.145 0.000 2.051 99 E HA -0.218 4.133 4.350 0.001 0.000 0.192 99 E C 2.189 178.655 176.600 -0.224 0.000 0.991 99 E CA 1.645 57.932 56.400 -0.189 0.000 0.799 99 E CB -0.296 29.398 29.700 -0.010 0.000 0.748 99 E HN 0.653 9.013 8.360 0.000 0.000 0.449 100 E N -0.845 119.217 120.200 -0.230 0.000 2.204 100 E HA -0.206 4.144 4.350 0.001 0.000 0.195 100 E C 1.946 178.447 176.600 -0.166 0.000 0.990 100 E CA 1.127 57.406 56.400 -0.202 0.000 0.821 100 E CB -0.163 29.380 29.700 -0.262 0.000 0.750 100 E HN 0.374 8.734 8.360 0.000 0.000 0.477 101 c N -0.264 118.217 118.600 -0.198 0.000 2.486 101 c HA 0.152 4.722 4.570 0.001 0.000 0.279 101 c C 2.826 176.789 174.090 -0.212 0.000 1.302 101 c CA 1.032 57.257 56.329 -0.173 0.000 1.720 101 c CB -0.983 41.438 42.510 -0.147 0.000 2.030 101 c HN 0.584 8.814 8.230 0.000 0.000 0.490 102 A N 0.085 122.690 122.820 -0.357 0.000 1.908 102 A HA -0.237 4.084 4.320 0.001 0.000 0.218 102 A C 2.137 179.621 177.584 -0.166 0.000 1.181 102 A CA 2.100 53.956 52.037 -0.302 0.000 0.627 102 A CB -0.891 17.858 19.000 -0.419 0.000 0.818 102 A HN 0.817 8.967 8.150 0.000 0.000 0.445 103 E N -0.382 119.729 120.200 -0.148 0.000 2.031 103 E HA -0.247 4.104 4.350 0.001 0.000 0.193 103 E C 2.279 178.829 176.600 -0.082 0.000 0.994 103 E CA 1.294 57.637 56.400 -0.095 0.000 0.800 103 E CB -0.197 29.456 29.700 -0.079 0.000 0.752 103 E HN 0.571 8.931 8.360 0.000 0.000 0.447 104 R N 0.043 120.494 120.500 -0.082 0.000 2.127 104 R HA -0.141 4.200 4.340 0.001 0.000 0.238 104 R C 2.110 178.377 176.300 -0.055 0.000 1.134 104 R CA 1.362 57.426 56.100 -0.060 0.000 0.975 104 R CB -0.032 30.236 30.300 -0.053 0.000 0.865 104 R HN 0.142 8.412 8.270 0.000 0.000 0.447 105 V N 1.842 121.715 119.914 -0.068 0.000 2.323 105 V HA -0.238 3.882 4.120 0.001 0.000 0.244 105 V C 2.232 178.262 176.094 -0.106 0.000 1.041 105 V CA 2.181 64.445 62.300 -0.060 0.000 1.025 105 V CB -0.462 31.331 31.823 -0.050 0.000 0.656 105 V HN 0.504 8.694 8.190 0.000 0.000 0.451 106 K N 0.615 120.950 120.400 -0.109 0.000 2.209 106 K HA -0.092 4.229 4.320 0.001 0.000 0.204 106 K C 1.932 178.449 176.600 -0.138 0.000 1.048 106 K CA 1.823 58.031 56.287 -0.131 0.000 0.940 106 K CB -0.453 31.991 32.500 -0.094 0.000 0.729 106 K HN 0.413 8.663 8.250 0.000 0.000 0.451 107 I N 1.500 122.009 120.570 -0.103 0.000 2.439 107 I HA -0.200 3.971 4.170 0.001 0.000 0.251 107 I C 2.318 178.378 176.117 -0.094 0.000 1.139 107 I CA 1.182 62.432 61.300 -0.083 0.000 1.438 107 I CB -0.218 37.749 38.000 -0.054 0.000 1.085 107 I HN 0.296 8.506 8.210 0.000 0.000 0.427 108 Q N 0.228 119.964 119.800 -0.106 0.000 2.245 108 Q HA -0.162 4.178 4.340 0.001 0.000 0.201 108 Q C 2.109 177.957 176.000 -0.253 0.000 0.955 108 Q CA 0.907 56.663 55.803 -0.079 0.000 0.870 108 Q CB 0.027 28.779 28.738 0.023 0.000 0.945 108 Q HN 0.594 8.864 8.270 0.000 0.000 0.461 109 Q N 0.423 119.903 119.800 -0.533 0.000 2.123 109 Q HA -0.131 4.210 4.340 0.001 0.000 0.199 109 Q C 1.776 177.536 176.000 -0.401 0.000 0.966 109 Q CA 0.890 56.123 55.803 -0.951 0.000 0.845 109 Q CB 0.088 28.351 28.738 -0.792 0.000 0.907 109 Q HN 0.433 8.703 8.270 0.000 0.000 0.439 110 Q N 0.413 120.079 119.800 -0.222 0.000 2.369 110 Q HA -0.038 4.303 4.340 0.001 0.000 0.206 110 Q C 0.163 176.128 176.000 -0.058 0.000 0.963 110 Q CA 0.402 56.139 55.803 -0.111 0.000 0.894 110 Q CB 0.234 28.921 28.738 -0.084 0.000 0.965 110 Q HN 0.402 8.672 8.270 0.000 0.000 0.475 111 Q N 1.892 121.663 119.800 -0.049 0.000 2.299 111 Q HA 0.202 4.543 4.340 0.001 0.000 0.246 111 Q C -2.184 173.839 176.000 0.037 0.000 0.935 111 Q CA -1.998 53.804 55.803 -0.001 0.000 0.887 111 Q CB 0.416 29.159 28.738 0.008 0.000 1.223 111 Q HN 0.064 8.334 8.270 0.000 0.000 0.439 112 P HA -0.046 4.374 4.420 0.000 0.000 0.265 112 P C 0.221 177.559 177.300 0.063 0.000 1.193 112 P CA 0.583 63.710 63.100 0.045 0.000 0.765 112 P CB 0.494 32.209 31.700 0.026 0.000 0.823 113 G N 2.059 110.902 108.800 0.071 0.000 2.132 113 G HA2 -0.340 3.620 3.960 0.001 0.000 0.228 113 G HA3 -0.340 3.620 3.960 0.001 0.000 0.228 113 G C 0.445 175.398 174.900 0.090 0.000 1.000 113 G CA 0.299 45.436 45.100 0.061 0.000 0.693 113 G HN 0.603 8.893 8.290 0.000 0.000 0.515 114 Y N 0.589 120.890 120.300 0.001 0.000 2.263 114 Y HA 0.174 4.724 4.550 0.001 0.000 0.292 114 Y C 2.752 178.655 175.900 0.006 0.000 1.130 114 Y CA 2.186 60.289 58.100 0.004 0.000 1.179 114 Y CB -0.148 38.313 38.460 0.001 0.000 0.998 114 Y HN 0.449 8.729 8.280 0.000 0.000 0.532 115 A N -0.316 122.491 122.820 -0.022 0.000 1.908 115 A HA -0.158 4.162 4.320 0.001 0.000 0.218 115 A C 0.652 178.161 177.584 -0.125 0.000 1.181 115 A CA 1.749 53.731 52.037 -0.090 0.000 0.627 115 A CB -0.479 18.521 19.000 -0.000 0.000 0.818 115 A HN 0.488 8.638 8.150 0.000 0.000 0.445 116 D N -0.611 119.742 120.400 -0.079 0.000 2.479 116 D HA 0.465 5.106 4.640 0.001 0.000 0.247 116 D C -0.017 176.244 176.300 -0.065 0.000 1.119 116 D CA -0.067 53.894 54.000 -0.064 0.000 0.922 116 D CB 1.304 42.086 40.800 -0.030 0.000 1.014 116 D HN 0.304 8.674 8.370 0.000 0.000 0.510 117 L N 1.178 122.344 121.223 -0.096 0.000 3.066 117 L HA -0.021 4.320 4.340 0.001 0.000 0.272 117 L C 0.600 177.462 176.870 -0.014 0.000 1.101 117 L CA 0.057 54.862 54.840 -0.058 0.000 1.022 117 L CB 0.442 42.447 42.059 -0.090 0.000 1.600 117 L HN 0.288 8.518 8.230 0.000 0.000 0.559 118 E N -0.276 119.896 120.200 -0.048 0.000 2.551 118 E HA -0.360 3.991 4.350 0.001 0.000 0.251 118 E C 0.260 176.879 176.600 0.032 0.000 1.210 118 E CA 1.522 57.909 56.400 -0.023 0.000 0.725 118 E CB -1.876 27.819 29.700 -0.008 0.000 1.290 118 E HN 0.598 8.958 8.360 0.000 0.000 0.413 119 H N -0.192 118.834 119.070 -0.073 0.000 3.204 119 H HA 0.203 4.760 4.556 0.001 0.000 0.240 119 H C -0.663 174.644 175.328 -0.035 0.000 1.259 119 H CA -0.452 55.570 56.048 -0.044 0.000 0.991 119 H CB 0.339 30.084 29.762 -0.028 0.000 2.583 119 H HN 0.174 8.454 8.280 0.000 0.000 0.638 120 K N 1.757 122.153 120.400 -0.006 0.000 2.416 120 K HA 0.036 4.357 4.320 0.001 0.000 0.283 120 K C 0.425 177.045 176.600 0.034 0.000 1.037 120 K CA 0.194 56.491 56.287 0.017 0.000 0.995 120 K CB 1.497 33.940 32.500 -0.095 0.000 0.938 120 K HN 0.325 8.575 8.250 0.000 0.000 0.475 121 E N 3.115 123.368 120.200 0.087 0.000 2.301 121 E HA 0.029 4.379 4.350 0.001 0.000 0.275 121 E C -0.951 175.677 176.600 0.046 0.000 1.030 121 E CA -0.636 55.793 56.400 0.048 0.000 0.852 121 E CB 0.864 30.599 29.700 0.058 0.000 1.060 121 E HN 0.613 8.973 8.360 0.000 0.000 0.401 122 D N 1.109 121.519 120.400 0.017 0.000 2.497 122 D HA 0.294 4.935 4.640 0.001 0.000 0.243 122 D C -0.688 175.627 176.300 0.025 0.000 1.039 122 D CA -0.697 53.315 54.000 0.020 0.000 1.052 122 D CB 1.185 41.987 40.800 0.004 0.000 1.344 122 D HN 0.317 8.687 8.370 0.000 0.000 0.553 123 c N 0.812 119.450 118.600 0.065 0.000 2.742 123 c HA 0.270 4.840 4.570 0.001 0.000 0.283 123 c C 1.885 176.121 174.090 0.243 0.000 1.451 123 c CA -0.481 55.935 56.329 0.145 0.000 1.785 123 c CB -1.111 41.482 42.510 0.138 0.000 2.664 123 c HN 0.542 8.772 8.230 0.000 0.000 0.544 124 V N 1.351 121.314 119.914 0.083 0.000 2.287 124 V HA -0.263 3.858 4.120 0.001 0.000 0.248 124 V C 2.582 178.671 176.094 -0.008 0.000 1.053 124 V CA 2.500 64.794 62.300 -0.011 0.000 1.027 124 V CB -0.491 31.179 31.823 -0.255 0.000 0.646 124 V HN 0.710 8.900 8.190 0.000 0.000 0.447 125 E N 0.170 120.357 120.200 -0.021 0.000 2.023 125 E HA -0.299 4.051 4.350 0.001 0.000 0.196 125 E C 2.146 178.942 176.600 0.326 0.000 1.003 125 E CA 1.928 58.388 56.400 0.101 0.000 0.809 125 E CB -0.084 29.652 29.700 0.060 0.000 0.755 125 E HN 0.660 9.020 8.360 0.000 0.000 0.449 126 E N -0.092 120.243 120.200 0.226 0.000 2.110 126 E HA -0.171 4.180 4.350 0.001 0.000 0.193 126 E C 1.636 178.490 176.600 0.423 0.000 0.988 126 E CA 1.141 57.689 56.400 0.247 0.000 0.804 126 E CB -0.358 29.506 29.700 0.273 0.000 0.745 126 E HN 0.344 8.704 8.360 0.000 0.000 0.458 127 F N -0.137 120.000 119.950 0.312 0.000 2.134 127 F HA -0.117 4.410 4.527 0.001 0.000 0.299 127 F C 1.753 177.745 175.800 0.321 0.000 1.097 127 F CA 1.327 59.406 58.000 0.131 0.000 1.264 127 F CB -0.266 38.780 39.000 0.077 0.000 1.001 127 F HN 0.009 8.309 8.300 0.000 0.000 0.479 128 F N -0.487 119.590 119.950 0.213 0.000 2.171 128 F HA -0.266 4.261 4.527 0.001 0.000 0.300 128 F C 2.459 178.297 175.800 0.063 0.000 1.090 128 F CA 1.171 59.229 58.000 0.096 0.000 1.293 128 F CB -0.494 38.589 39.000 0.138 0.000 1.013 128 F HN 0.057 8.357 8.300 0.000 0.000 0.486 129 H N -0.312 118.894 119.070 0.228 0.000 2.387 129 H HA -0.162 4.395 4.556 0.001 0.000 0.299 129 H C 2.194 177.603 175.328 0.135 0.000 1.090 129 H CA 1.311 57.463 56.048 0.175 0.000 1.332 129 H CB -0.410 29.443 29.762 0.152 0.000 1.386 129 H HN 0.225 8.505 8.280 0.000 0.000 0.516 130 L N 0.025 121.348 121.223 0.165 0.000 1.988 130 L HA -0.238 4.102 4.340 0.001 0.000 0.207 130 L C 2.293 179.139 176.870 -0.040 0.000 1.071 130 L CA 1.598 56.463 54.840 0.041 0.000 0.744 130 L CB -0.218 41.771 42.059 -0.117 0.000 0.893 130 L HN 0.267 8.497 8.230 0.000 0.000 0.433 131 Q N -0.720 118.920 119.800 -0.266 0.000 2.135 131 Q HA -0.312 4.029 4.340 0.001 0.000 0.204 131 Q C 2.018 177.925 176.000 -0.156 0.000 0.981 131 Q CA 2.200 57.823 55.803 -0.300 0.000 0.856 131 Q CB -0.296 28.147 28.738 -0.490 0.000 0.902 131 Q HN 0.598 8.868 8.270 0.000 0.000 0.425 132 H N -1.304 117.677 119.070 -0.149 0.000 2.321 132 H HA -0.179 4.378 4.556 0.001 0.000 0.300 132 H C 1.677 176.956 175.328 -0.081 0.000 1.087 132 H CA 2.062 58.035 56.048 -0.124 0.000 1.319 132 H CB -0.535 29.165 29.762 -0.105 0.000 1.379 132 H HN 0.449 8.729 8.280 0.000 0.000 0.501 133 Y N 0.688 120.881 120.300 -0.178 0.000 2.128 133 Y HA -0.213 4.338 4.550 0.001 0.000 0.284 133 Y C 2.170 177.916 175.900 -0.257 0.000 1.154 133 Y CA 1.932 59.913 58.100 -0.198 0.000 1.149 133 Y CB -0.543 37.889 38.460 -0.046 0.000 0.976 133 Y HN 0.247 8.527 8.280 0.000 0.000 0.505 134 L N -0.181 120.862 121.223 -0.301 0.000 2.046 134 L HA -0.228 4.113 4.340 0.001 0.000 0.208 134 L C 2.189 178.810 176.870 -0.415 0.000 1.077 134 L CA 1.543 56.166 54.840 -0.361 0.000 0.747 134 L CB -0.695 41.291 42.059 -0.122 0.000 0.896 134 L HN 0.197 8.427 8.230 0.000 0.000 0.432 135 D N -0.319 119.869 120.400 -0.353 0.000 2.097 135 D HA -0.150 4.490 4.640 0.001 0.000 0.195 135 D C 2.183 178.245 176.300 -0.396 0.000 0.989 135 D CA 1.769 55.578 54.000 -0.320 0.000 0.827 135 D CB -0.251 40.387 40.800 -0.271 0.000 0.966 135 D HN 0.248 8.618 8.370 0.000 0.000 0.456 136 T N 0.367 114.607 114.554 -0.523 0.000 2.803 136 T HA -0.097 4.253 4.350 0.001 0.000 0.269 136 T C 1.850 176.248 174.700 -0.503 0.000 1.052 136 T CA 1.418 63.224 62.100 -0.491 0.000 1.136 136 T CB -0.057 68.493 68.868 -0.531 0.000 0.864 136 T HN 0.201 8.441 8.240 0.000 0.000 0.467 137 A N 1.410 123.798 122.820 -0.720 0.000 1.956 137 A HA 0.059 4.380 4.320 0.001 0.000 0.212 137 A C 2.573 179.737 177.584 -0.700 0.000 1.188 137 A CA 1.393 52.871 52.037 -0.933 0.000 0.675 137 A CB -0.692 17.223 19.000 -1.808 0.000 0.845 137 A HN 0.568 8.718 8.150 0.000 0.000 0.455 138 T N -2.570 111.685 114.554 -0.499 0.000 2.937 138 T HA 0.209 4.560 4.350 0.001 0.000 0.260 138 T C 1.997 176.612 174.700 -0.142 0.000 1.051 138 T CA 1.291 63.261 62.100 -0.215 0.000 1.141 138 T CB -0.477 68.323 68.868 -0.112 0.000 0.879 138 T HN 0.454 8.694 8.240 0.000 0.000 0.459 139 A N 3.384 126.089 122.820 -0.191 0.000 1.892 139 A HA -0.008 4.313 4.320 0.001 0.000 0.218 139 A C 0.807 178.290 177.584 -0.169 0.000 1.188 139 A CA 1.575 53.507 52.037 -0.174 0.000 0.631 139 A CB -1.720 17.159 19.000 -0.201 0.000 0.822 139 A HN 0.639 8.789 8.150 0.000 0.000 0.447 140 P HA 0.022 4.441 4.420 0.000 0.000 0.245 140 P C 0.887 178.151 177.300 -0.060 0.000 1.212 140 P CA 0.649 63.678 63.100 -0.119 0.000 0.774 140 P CB 0.142 31.772 31.700 -0.116 0.000 0.999 141 R N -1.401 119.081 120.500 -0.030 0.000 2.310 141 R HA 0.161 4.502 4.340 0.001 0.000 0.199 141 R C 2.050 178.401 176.300 0.084 0.000 0.891 141 R CA -0.257 55.861 56.100 0.030 0.000 1.060 141 R CB -0.666 29.663 30.300 0.047 0.000 1.188 141 R HN -0.003 8.267 8.270 0.000 0.000 0.607 142 L N 0.721 122.012 121.223 0.113 0.000 2.051 142 L HA -0.167 4.174 4.340 0.001 0.000 0.214 142 L C 1.497 178.546 176.870 0.298 0.000 1.076 142 L CA 1.925 56.885 54.840 0.200 0.000 0.758 142 L CB -0.384 41.822 42.059 0.245 0.000 0.890 142 L HN 0.035 8.265 8.230 0.000 0.000 0.433 143 F N -0.288 119.649 119.950 -0.022 0.000 2.407 143 F HA -0.092 4.436 4.527 0.001 0.000 0.299 143 F C 2.317 178.108 175.800 -0.016 0.000 1.097 143 F CA 0.736 58.724 58.000 -0.019 0.000 1.422 143 F CB -0.887 38.101 39.000 -0.021 0.000 1.067 143 F HN 0.211 8.511 8.300 0.000 0.000 0.539 144 D N -0.092 120.398 120.400 0.149 0.000 2.310 144 D HA -0.092 4.548 4.640 0.001 0.000 0.212 144 D C 1.886 178.205 176.300 0.031 0.000 0.965 144 D CA 0.738 54.781 54.000 0.071 0.000 0.879 144 D CB 0.089 40.919 40.800 0.051 0.000 0.921 144 D HN 0.162 8.532 8.370 0.000 0.000 0.510 145 K N -0.036 120.380 120.400 0.027 0.000 2.367 145 K HA 0.190 4.511 4.320 0.001 0.000 0.194 145 K C 0.936 177.511 176.600 -0.041 0.000 1.027 145 K CA -0.045 56.239 56.287 -0.004 0.000 1.075 145 K CB 0.851 33.353 32.500 0.003 0.000 0.845 145 K HN 0.188 8.438 8.250 0.000 0.000 0.529 146 L N 0.778 121.953 121.223 -0.079 0.000 2.358 146 L HA 0.314 4.655 4.340 0.001 0.000 0.268 146 L C 0.368 177.161 176.870 -0.128 0.000 1.032 146 L CA -0.919 53.827 54.840 -0.156 0.000 0.805 146 L CB 0.975 42.823 42.059 -0.351 0.000 1.253 146 L HN -0.197 8.033 8.230 0.000 0.000 0.452 147 K N 0.000 120.323 120.400 -0.129 0.000 0.000 147 K HA 0.000 4.321 4.320 0.001 0.000 0.000 147 K CA 0.000 56.233 56.287 -0.090 0.000 0.000 147 K CB 0.000 32.460 32.500 -0.066 0.000 0.000 147 K HN 0.000 8.250 8.250 0.000 0.000 0.000