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 1zbg_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEIXGHK VIGTVLVGPT PTNVIGRNLL TQIGCTLNF 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 101 P HA 0.000 4.420 4.420 0.000 0.000 0.216 101 P C 0.000 177.318 177.300 0.030 0.000 1.155 101 P CA 0.000 63.121 63.100 0.035 0.000 0.800 101 P CB 0.000 31.721 31.700 0.036 0.000 0.726 102 Q N 1.430 121.248 119.800 0.031 0.000 2.394 102 Q HA 0.586 4.927 4.340 0.001 0.000 0.259 102 Q C -1.125 174.897 176.000 0.035 0.000 1.021 102 Q CA -0.458 55.363 55.803 0.031 0.000 0.805 102 Q CB 0.587 29.345 28.738 0.034 0.000 1.226 102 Q HN 0.392 8.662 8.270 0.000 0.000 0.476 103 I N 4.136 124.722 120.570 0.027 0.000 2.321 103 I HA 0.227 4.397 4.170 0.001 0.000 0.291 103 I C 0.635 176.761 176.117 0.016 0.000 0.998 103 I CA -0.472 60.844 61.300 0.028 0.000 1.227 103 I CB 1.603 39.614 38.000 0.018 0.000 1.368 103 I HN 0.633 8.843 8.210 0.000 0.000 0.466 104 T N 3.715 118.291 114.554 0.037 0.000 2.824 104 T HA 0.489 4.839 4.350 0.001 0.000 0.277 104 T C 0.442 175.101 174.700 -0.069 0.000 0.975 104 T CA -0.631 61.462 62.100 -0.012 0.000 0.966 104 T CB 1.343 70.280 68.868 0.114 0.000 1.054 104 T HN 0.467 8.707 8.240 0.000 0.000 0.533 105 L N -0.530 120.535 121.223 -0.264 0.000 3.014 105 L HA 0.335 4.675 4.340 0.001 0.000 0.263 105 L C 1.077 177.825 176.870 -0.203 0.000 1.207 105 L CA -0.562 54.149 54.840 -0.215 0.000 1.017 105 L CB -0.159 41.764 42.059 -0.227 0.000 1.360 105 L HN 0.758 8.988 8.230 0.000 0.000 0.560 106 W N 1.306 122.602 121.300 -0.006 0.000 2.392 106 W HA -0.111 4.548 4.660 -0.001 0.000 0.279 106 W C 1.482 177.996 176.519 -0.007 0.000 1.225 106 W CA 0.413 57.753 57.345 -0.007 0.000 1.233 106 W CB 0.035 29.493 29.460 -0.005 0.000 1.122 106 W HN 0.295 8.475 8.180 0.000 0.000 0.561 107 Q N -0.383 119.525 119.800 0.180 0.000 2.552 107 Q HA 0.494 4.835 4.340 0.001 0.000 0.289 107 Q C -0.420 175.609 176.000 0.048 0.000 1.097 107 Q CA -1.145 54.719 55.803 0.102 0.000 0.812 107 Q CB 0.929 29.725 28.738 0.096 0.000 1.460 107 Q HN -0.068 8.202 8.270 0.000 0.000 0.452 108 R N 1.493 122.011 120.500 0.030 0.000 2.484 108 R HA 0.134 4.474 4.340 0.001 0.000 0.293 108 R C -1.921 174.386 176.300 0.013 0.000 1.023 108 R CA -1.099 55.008 56.100 0.011 0.000 1.037 108 R CB 0.001 30.305 30.300 0.007 0.000 0.951 108 R HN 0.449 8.719 8.270 0.000 0.000 0.418 109 P HA 0.038 4.458 4.420 0.000 0.000 0.256 109 P C -0.731 176.572 177.300 0.004 0.000 1.688 109 P CA 0.263 63.366 63.100 0.004 0.000 1.162 109 P CB 0.153 31.849 31.700 -0.006 0.000 1.870 110 L N 2.863 124.091 121.223 0.009 0.000 2.334 110 L HA 0.530 4.871 4.340 0.001 0.000 0.277 110 L C 0.487 177.362 176.870 0.008 0.000 1.075 110 L CA -0.840 54.003 54.840 0.006 0.000 0.804 110 L CB 1.688 43.751 42.059 0.007 0.000 1.174 110 L HN 0.039 8.269 8.230 0.000 0.000 0.438 111 V N 1.276 121.193 119.914 0.005 0.000 2.876 111 V HA 0.359 4.480 4.120 0.001 0.000 0.312 111 V C -0.169 175.928 176.094 0.006 0.000 1.085 111 V CA -0.468 61.837 62.300 0.008 0.000 0.945 111 V CB 2.781 34.608 31.823 0.007 0.000 1.017 111 V HN 0.779 8.969 8.190 0.000 0.000 0.428 112 T N 6.258 120.817 114.554 0.008 0.000 2.832 112 T HA 0.566 4.917 4.350 0.001 0.000 0.296 112 T C -0.140 174.564 174.700 0.007 0.000 0.968 112 T CA 0.149 62.253 62.100 0.006 0.000 1.107 112 T CB 0.251 69.123 68.868 0.007 0.000 0.916 112 T HN 0.602 8.842 8.240 0.000 0.000 0.517 113 I N -0.296 120.275 120.570 0.002 0.000 2.910 113 I HA 0.770 4.940 4.170 0.001 0.000 0.310 113 I C -0.557 175.559 176.117 -0.002 0.000 1.043 113 I CA -1.358 59.943 61.300 0.002 0.000 1.053 113 I CB 2.125 40.123 38.000 -0.003 0.000 1.242 113 I HN 0.311 8.521 8.210 0.000 0.000 0.452 114 K N 4.306 124.706 120.400 -0.000 0.000 2.450 114 K HA 0.699 5.019 4.320 0.001 0.000 0.257 114 K C -1.641 174.953 176.600 -0.010 0.000 0.953 114 K CA -0.569 55.716 56.287 -0.004 0.000 0.844 114 K CB 1.781 34.282 32.500 0.001 0.000 1.103 114 K HN 0.757 9.007 8.250 0.000 0.000 0.429 115 I N 2.150 122.708 120.570 -0.020 0.000 2.692 115 I HA 0.339 4.510 4.170 0.001 0.000 0.293 115 I C 0.287 176.379 176.117 -0.042 0.000 1.200 115 I CA -0.159 61.122 61.300 -0.032 0.000 1.036 115 I CB 1.874 39.849 38.000 -0.042 0.000 1.258 115 I HN 0.814 9.024 8.210 0.000 0.000 0.421 116 G N 4.759 113.533 108.800 -0.044 0.000 2.422 116 G HA2 -0.109 3.852 3.960 0.001 0.000 0.301 116 G HA3 -0.109 3.852 3.960 0.001 0.000 0.301 116 G C 1.036 175.917 174.900 -0.032 0.000 0.981 116 G CA 0.771 45.843 45.100 -0.046 0.000 0.994 116 G HN 2.071 10.361 8.290 0.000 0.000 0.514 117 G N -2.212 106.575 108.800 -0.021 0.000 2.179 117 G HA2 -0.244 3.717 3.960 0.001 0.000 0.260 117 G HA3 -0.244 3.717 3.960 0.001 0.000 0.260 117 G C 0.247 175.138 174.900 -0.016 0.000 0.977 117 G CA 1.105 46.197 45.100 -0.015 0.000 0.641 117 G HN 1.147 9.437 8.290 0.000 0.000 0.533 118 Q N -0.772 119.015 119.800 -0.021 0.000 2.348 118 Q HA 0.746 5.087 4.340 0.001 0.000 0.271 118 Q C -0.819 175.171 176.000 -0.018 0.000 1.067 118 Q CA -1.105 54.686 55.803 -0.020 0.000 0.839 118 Q CB 2.036 30.757 28.738 -0.028 0.000 1.354 118 Q HN 0.104 8.374 8.270 0.000 0.000 0.447 119 L N 2.167 123.381 121.223 -0.014 0.000 2.275 119 L HA 0.413 4.753 4.340 0.001 0.000 0.288 119 L C -0.528 176.335 176.870 -0.013 0.000 1.046 119 L CA 0.280 55.114 54.840 -0.011 0.000 0.805 119 L CB 0.853 42.908 42.059 -0.007 0.000 1.193 119 L HN 0.447 8.677 8.230 0.000 0.000 0.426 120 K N 2.215 122.608 120.400 -0.013 0.000 2.435 120 K HA 0.501 4.822 4.320 0.001 0.000 0.251 120 K C -1.067 175.527 176.600 -0.010 0.000 0.954 120 K CA -1.052 55.227 56.287 -0.014 0.000 0.820 120 K CB 2.554 35.041 32.500 -0.021 0.000 1.292 120 K HN 0.263 8.513 8.250 0.000 0.000 0.436 121 E N 1.007 121.202 120.200 -0.009 0.000 2.216 121 E HA 0.539 4.890 4.350 0.001 0.000 0.279 121 E C -1.454 175.142 176.600 -0.008 0.000 0.997 121 E CA -0.235 56.162 56.400 -0.006 0.000 0.817 121 E CB 1.487 31.185 29.700 -0.003 0.000 1.096 121 E HN 0.655 9.015 8.360 0.000 0.000 0.393 122 A N 3.785 126.601 122.820 -0.006 0.000 2.569 122 A HA 0.575 4.896 4.320 0.001 0.000 0.290 122 A C -1.606 175.973 177.584 -0.007 0.000 1.136 122 A CA -0.766 51.266 52.037 -0.009 0.000 0.710 122 A CB 1.171 20.165 19.000 -0.011 0.000 1.303 122 A HN 0.591 8.741 8.150 0.000 0.000 0.413 123 L N 1.528 122.745 121.223 -0.009 0.000 2.265 123 L HA 0.360 4.700 4.340 0.001 0.000 0.289 123 L C -1.151 175.712 176.870 -0.012 0.000 1.033 123 L CA -0.940 53.894 54.840 -0.010 0.000 0.814 123 L CB 1.073 43.125 42.059 -0.012 0.000 1.203 123 L HN 0.648 8.878 8.230 0.000 0.000 0.423 124 L N 4.853 126.069 121.223 -0.012 0.000 2.565 124 L HA 0.128 4.468 4.340 0.001 0.000 0.275 124 L C 0.015 176.874 176.870 -0.017 0.000 1.137 124 L CA 0.599 55.430 54.840 -0.015 0.000 0.915 124 L CB -0.192 41.858 42.059 -0.015 0.000 1.232 124 L HN 0.427 8.657 8.230 0.000 0.000 0.473 125 D N 1.259 121.649 120.400 -0.018 0.000 2.454 125 D HA 0.177 4.817 4.640 0.001 0.000 0.247 125 D C 1.098 177.388 176.300 -0.018 0.000 1.129 125 D CA -0.188 53.800 54.000 -0.019 0.000 0.877 125 D CB 1.229 42.018 40.800 -0.018 0.000 1.082 125 D HN 0.585 8.955 8.370 0.000 0.000 0.537 126 T N -0.200 114.343 114.554 -0.018 0.000 3.085 126 T HA 0.084 4.435 4.350 0.001 0.000 0.263 126 T C 1.665 176.357 174.700 -0.013 0.000 1.127 126 T CA 0.508 62.600 62.100 -0.014 0.000 1.103 126 T CB 0.130 68.992 68.868 -0.010 0.000 0.921 126 T HN 0.298 8.538 8.240 0.000 0.000 0.510 127 G N 0.642 109.431 108.800 -0.019 0.000 2.985 127 G HA2 0.501 4.461 3.960 0.001 0.000 0.209 127 G HA3 0.501 4.461 3.960 0.001 0.000 0.209 127 G C 0.415 175.305 174.900 -0.018 0.000 1.165 127 G CA 0.015 45.103 45.100 -0.020 0.000 0.776 127 G HN 0.801 9.091 8.290 0.000 0.000 0.541 128 A N 0.273 123.084 122.820 -0.015 0.000 2.288 128 A HA 0.545 4.865 4.320 0.001 0.000 0.320 128 A C 0.637 178.218 177.584 -0.005 0.000 1.217 128 A CA -0.497 51.533 52.037 -0.012 0.000 0.840 128 A CB 0.973 19.966 19.000 -0.012 0.000 1.179 128 A HN 0.029 8.179 8.150 0.000 0.000 0.504 129 D N 0.840 121.240 120.400 -0.000 0.000 2.144 129 D HA -0.041 4.599 4.640 0.001 0.000 0.200 129 D C 0.006 176.311 176.300 0.009 0.000 0.978 129 D CA 1.590 55.593 54.000 0.006 0.000 0.833 129 D CB 0.265 41.073 40.800 0.012 0.000 0.961 129 D HN 0.627 8.997 8.370 0.000 0.000 0.470 130 D N -0.793 119.613 120.400 0.010 0.000 2.450 130 D HA 0.262 4.902 4.640 0.001 0.000 0.238 130 D C -0.393 175.914 176.300 0.011 0.000 1.020 130 D CA -0.355 53.655 54.000 0.016 0.000 1.010 130 D CB 1.596 42.411 40.800 0.025 0.000 1.342 130 D HN -0.268 8.102 8.370 0.000 0.000 0.530 131 T N 0.479 115.041 114.554 0.014 0.000 2.767 131 T HA 0.410 4.761 4.350 0.001 0.000 0.288 131 T C -0.381 174.326 174.700 0.011 0.000 0.963 131 T CA -0.486 61.619 62.100 0.008 0.000 1.019 131 T CB 0.996 69.868 68.868 0.007 0.000 0.923 131 T HN 0.154 8.394 8.240 0.000 0.000 0.468 132 V N 6.424 126.340 119.914 0.002 0.000 2.525 132 V HA 0.667 4.787 4.120 0.001 0.000 0.299 132 V C -1.324 174.764 176.094 -0.010 0.000 1.034 132 V CA -0.804 61.497 62.300 0.001 0.000 0.863 132 V CB 1.033 32.859 31.823 0.005 0.000 0.999 132 V HN 0.786 8.976 8.190 0.000 0.000 0.423 133 L N 4.990 126.202 121.223 -0.017 0.000 2.334 133 L HA 0.626 4.966 4.340 0.001 0.000 0.273 133 L C 0.449 177.299 176.870 -0.033 0.000 1.013 133 L CA -0.761 54.062 54.840 -0.029 0.000 0.816 133 L CB 1.978 44.010 42.059 -0.044 0.000 1.278 133 L HN 0.623 8.853 8.230 0.000 0.000 0.431 134 E N 0.882 121.063 120.200 -0.032 0.000 2.458 134 E HA -0.076 4.275 4.350 0.001 0.000 0.264 134 E C -0.335 176.239 176.600 -0.043 0.000 1.097 134 E CA -0.023 56.357 56.400 -0.033 0.000 0.973 134 E CB 0.509 30.192 29.700 -0.027 0.000 0.963 134 E HN 0.360 8.720 8.360 0.000 0.000 0.451 135 E N 2.286 122.461 120.200 -0.042 0.000 2.608 135 E HA -0.015 4.336 4.350 0.001 0.000 0.259 135 E C -0.636 175.931 176.600 -0.054 0.000 0.951 135 E CA 0.884 57.254 56.400 -0.051 0.000 0.945 135 E CB 0.134 29.809 29.700 -0.042 0.000 0.916 135 E HN 0.419 8.779 8.360 0.000 0.000 0.477 136 M N 1.154 120.712 119.600 -0.070 0.000 2.694 136 M HA 0.400 4.880 4.480 0.001 0.000 0.276 136 M C -1.237 175.008 176.300 -0.090 0.000 1.167 136 M CA -0.847 54.408 55.300 -0.075 0.000 0.849 136 M CB 1.590 34.137 32.600 -0.089 0.000 1.705 136 M HN 0.287 8.577 8.290 0.000 0.000 0.504 137 S N 1.547 117.203 115.700 -0.074 0.000 2.525 137 S HA 0.841 5.311 4.470 0.001 0.000 0.278 137 S C -0.883 173.644 174.600 -0.122 0.000 1.234 137 S CA -0.653 57.506 58.200 -0.068 0.000 1.058 137 S CB 1.443 64.633 63.200 -0.017 0.000 0.983 137 S HN 0.657 8.967 8.310 0.000 0.000 0.495 138 L N 2.925 124.046 121.223 -0.170 0.000 2.409 138 L HA 0.679 5.019 4.340 0.001 0.000 0.262 138 L C -2.373 174.450 176.870 -0.077 0.000 0.992 138 L CA -1.732 52.939 54.840 -0.282 0.000 0.817 138 L CB 1.845 43.413 42.059 -0.818 0.000 1.350 138 L HN 0.612 8.842 8.230 0.000 0.000 0.411 139 P HA 0.597 5.017 4.420 0.000 0.000 0.274 139 P C -0.185 177.250 177.300 0.224 0.000 1.231 139 P CA 0.093 63.252 63.100 0.098 0.000 0.790 139 P CB 1.154 32.887 31.700 0.055 0.000 0.951 140 G N 0.996 109.940 108.800 0.240 0.000 2.566 140 G HA2 -0.106 3.854 3.960 0.001 0.000 0.599 140 G HA3 -0.106 3.854 3.960 0.001 0.000 0.599 140 G C -0.913 174.141 174.900 0.257 0.000 1.292 140 G CA -0.978 44.264 45.100 0.236 0.000 0.922 140 G HN 0.679 8.969 8.290 0.000 0.000 0.514 141 R N 0.051 120.629 120.500 0.130 0.000 2.490 141 R HA 0.471 4.812 4.340 0.001 0.000 0.280 141 R C 0.209 176.482 176.300 -0.046 0.000 1.077 141 R CA 0.409 56.501 56.100 -0.014 0.000 1.065 141 R CB 0.630 30.899 30.300 -0.051 0.000 1.003 141 R HN 0.700 8.970 8.270 0.000 0.000 0.470 142 W N 2.076 123.179 121.300 -0.329 0.000 3.032 142 W HA 0.473 5.133 4.660 0.001 0.000 0.335 142 W C -1.316 175.033 176.519 -0.284 0.000 1.154 142 W CA -1.167 55.856 57.345 -0.537 0.000 1.204 142 W CB 0.752 29.522 29.460 -1.151 0.000 1.416 142 W HN 0.517 8.697 8.180 0.000 0.000 0.521 143 K N 1.729 122.178 120.400 0.081 0.000 2.295 143 K HA 0.765 5.086 4.320 0.001 0.000 0.239 143 K C -2.862 173.910 176.600 0.288 0.000 0.991 143 K CA -1.921 54.409 56.287 0.071 0.000 0.845 143 K CB 2.064 34.555 32.500 -0.016 0.000 1.197 143 K HN -0.021 8.229 8.250 0.000 0.000 0.441 144 P HA 0.225 4.645 4.420 0.000 0.000 0.276 144 P C -1.400 175.967 177.300 0.112 0.000 1.244 144 P CA -0.565 62.666 63.100 0.218 0.000 0.801 144 P CB 0.752 32.560 31.700 0.180 0.000 1.006 145 K N 1.137 121.590 120.400 0.087 0.000 2.562 145 K HA 0.554 4.874 4.320 0.001 0.000 0.267 145 K C -1.599 175.038 176.600 0.061 0.000 0.938 145 K CA -0.869 55.457 56.287 0.065 0.000 0.840 145 K CB 1.617 34.156 32.500 0.064 0.000 1.390 145 K HN 0.290 8.540 8.250 0.000 0.000 0.428 146 M N 5.105 124.742 119.600 0.061 0.000 2.180 146 M HA 0.496 4.976 4.480 0.001 0.000 0.350 146 M C -0.913 175.470 176.300 0.137 0.000 1.125 146 M CA -0.652 54.700 55.300 0.085 0.000 1.031 146 M CB 0.851 33.470 32.600 0.032 0.000 1.623 146 M HN 0.514 8.804 8.290 0.000 0.000 0.451 147 I N 0.895 121.569 120.570 0.173 0.000 2.892 147 I HA 1.068 5.239 4.170 0.001 0.000 0.306 147 I C -0.207 176.029 176.117 0.198 0.000 1.078 147 I CA -0.876 60.525 61.300 0.169 0.000 1.032 147 I CB 2.279 40.328 38.000 0.081 0.000 1.229 147 I HN 0.650 8.860 8.210 0.000 0.000 0.435 148 G N 0.844 109.672 108.800 0.045 0.000 2.569 148 G HA2 0.844 4.805 3.960 0.001 0.000 0.300 148 G HA3 0.844 4.805 3.960 0.001 0.000 0.300 148 G C -0.877 173.888 174.900 -0.225 0.000 1.269 148 G CA -0.598 44.321 45.100 -0.303 0.000 0.959 148 G HN 1.158 9.448 8.290 0.000 0.000 0.478 149 G N -1.027 107.604 108.800 -0.283 0.000 2.570 149 G HA2 0.433 4.394 3.960 0.001 0.000 0.310 149 G HA3 0.433 4.394 3.960 0.001 0.000 0.310 149 G C -0.814 173.974 174.900 -0.188 0.000 1.266 149 G CA -0.895 44.097 45.100 -0.180 0.000 0.825 149 G HN 0.586 8.876 8.290 0.000 0.000 0.483 150 I N 1.673 122.171 120.570 -0.121 0.000 2.826 150 I HA 0.236 4.407 4.170 0.001 0.000 0.295 150 I C 1.749 177.807 176.117 -0.099 0.000 1.213 150 I CA 2.422 63.663 61.300 -0.099 0.000 1.436 150 I CB 0.111 38.071 38.000 -0.067 0.000 1.348 150 I HN 1.614 9.824 8.210 0.000 0.000 0.570 151 G N 3.919 112.664 108.800 -0.091 0.000 2.195 151 G HA2 -0.054 3.907 3.960 0.001 0.000 0.246 151 G HA3 -0.054 3.907 3.960 0.001 0.000 0.246 151 G C 0.628 175.480 174.900 -0.082 0.000 0.984 151 G CA 0.134 45.193 45.100 -0.068 0.000 0.633 151 G HN 1.653 9.943 8.290 0.000 0.000 0.525 152 G N -1.244 107.453 108.800 -0.172 0.000 2.341 152 G HA2 0.345 4.305 3.960 0.001 0.000 0.196 152 G HA3 0.345 4.305 3.960 0.001 0.000 0.196 152 G C -0.425 174.262 174.900 -0.355 0.000 1.231 152 G CA -0.145 44.814 45.100 -0.236 0.000 1.155 152 G HN 1.129 9.419 8.290 0.000 0.000 0.529 153 F N 1.128 121.079 119.950 0.000 0.000 2.492 153 F HA 0.816 5.343 4.527 0.001 0.000 0.327 153 F C 0.954 176.754 175.800 0.000 0.000 1.079 153 F CA -0.370 57.630 58.000 0.001 0.000 0.967 153 F CB 1.876 40.877 39.000 0.003 0.000 1.169 153 F HN 0.662 8.962 8.300 0.000 0.000 0.472 154 I N -1.125 119.559 120.570 0.191 0.000 2.934 154 I HA 0.597 4.767 4.170 0.001 0.000 0.306 154 I C -1.382 174.792 176.117 0.096 0.000 1.110 154 I CA -1.112 60.252 61.300 0.106 0.000 1.019 154 I CB 2.399 40.430 38.000 0.051 0.000 1.227 154 I HN 0.388 8.598 8.210 0.000 0.000 0.434 155 K N 3.198 123.633 120.400 0.058 0.000 2.185 155 K HA 0.710 5.030 4.320 0.001 0.000 0.269 155 K C -1.039 175.570 176.600 0.015 0.000 0.987 155 K CA -0.681 55.632 56.287 0.043 0.000 0.865 155 K CB 2.099 34.621 32.500 0.036 0.000 1.090 155 K HN 0.637 8.887 8.250 0.000 0.000 0.450 156 V N 0.448 120.371 119.914 0.014 0.000 2.962 156 V HA 0.580 4.700 4.120 0.001 0.000 0.313 156 V C -0.763 175.306 176.094 -0.042 0.000 1.099 156 V CA -1.341 60.949 62.300 -0.017 0.000 0.971 156 V CB 1.829 33.659 31.823 0.012 0.000 1.028 156 V HN 0.695 8.885 8.190 0.000 0.000 0.430 157 R N 2.125 122.544 120.500 -0.136 0.000 2.265 157 R HA 0.427 4.767 4.340 0.001 0.000 0.314 157 R C -0.364 175.932 176.300 -0.006 0.000 1.053 157 R CA -0.337 55.629 56.100 -0.222 0.000 0.931 157 R CB 1.196 31.026 30.300 -0.783 0.000 1.024 157 R HN 0.895 9.165 8.270 0.000 0.000 0.457 158 Q N 3.529 123.358 119.800 0.049 0.000 2.331 158 Q HA 0.168 4.508 4.340 0.001 0.000 0.257 158 Q C -1.456 174.576 176.000 0.054 0.000 0.957 158 Q CA -0.425 55.434 55.803 0.094 0.000 0.923 158 Q CB 0.646 29.436 28.738 0.086 0.000 1.212 158 Q HN 0.515 8.785 8.270 0.000 0.000 0.443 159 Y N 2.629 122.993 120.300 0.107 0.000 2.335 159 Y HA 0.315 4.865 4.550 0.001 0.000 0.338 159 Y C -0.210 175.734 175.900 0.074 0.000 0.977 159 Y CA -0.807 57.362 58.100 0.115 0.000 1.114 159 Y CB 1.478 39.990 38.460 0.087 0.000 1.182 159 Y HN 0.617 8.897 8.280 0.000 0.000 0.463 160 D N 1.852 122.370 120.400 0.197 0.000 2.332 160 D HA 0.185 4.825 4.640 0.001 0.000 0.252 160 D C -0.343 176.026 176.300 0.116 0.000 1.050 160 D CA -0.405 53.670 54.000 0.125 0.000 0.970 160 D CB 1.033 41.881 40.800 0.080 0.000 1.141 160 D HN 0.555 8.925 8.370 0.000 0.000 0.485 161 Q N -0.200 119.648 119.800 0.080 0.000 2.439 161 Q HA -0.170 4.170 4.340 0.001 0.000 0.325 161 Q C -0.563 175.477 176.000 0.066 0.000 1.372 161 Q CA 0.378 56.219 55.803 0.063 0.000 0.909 161 Q CB -0.802 27.968 28.738 0.054 0.000 1.167 161 Q HN 0.330 8.600 8.270 0.000 0.000 0.418 162 I N 1.062 121.670 120.570 0.063 0.000 2.385 162 I HA 0.252 4.423 4.170 0.001 0.000 0.294 162 I C 0.290 176.422 176.117 0.025 0.000 0.988 162 I CA -0.830 60.495 61.300 0.041 0.000 1.265 162 I CB 1.141 39.157 38.000 0.027 0.000 1.388 162 I HN 0.193 8.403 8.210 0.000 0.000 0.480 163 L N 8.133 129.366 121.223 0.016 0.000 2.276 163 L HA 0.505 4.846 4.340 0.001 0.000 0.286 163 L C -0.730 176.144 176.870 0.006 0.000 1.061 163 L CA 0.198 55.046 54.840 0.015 0.000 0.807 163 L CB 0.569 42.637 42.059 0.015 0.000 1.177 163 L HN 0.350 8.580 8.230 0.000 0.000 0.429 164 I N 4.291 124.867 120.570 0.011 0.000 2.533 164 I HA 0.409 4.580 4.170 0.001 0.000 0.290 164 I C -0.390 175.740 176.117 0.021 0.000 1.056 164 I CA -0.393 60.912 61.300 0.008 0.000 1.057 164 I CB 1.902 39.904 38.000 0.003 0.000 1.240 164 I HN 0.544 8.754 8.210 0.000 0.000 0.423 165 E N 6.335 126.547 120.200 0.021 0.000 2.156 165 E HA 0.696 5.046 4.350 0.001 0.000 0.279 165 E C -1.121 175.504 176.600 0.041 0.000 0.965 165 E CA -0.329 56.093 56.400 0.037 0.000 0.789 165 E CB 1.193 30.909 29.700 0.027 0.000 1.098 165 E HN 0.511 8.871 8.360 0.000 0.000 0.397 169 H N 1.033 120.104 119.070 0.002 0.000 2.467 169 H HA 0.579 5.135 4.556 0.000 0.000 0.326 169 H C -0.230 175.099 175.328 0.002 0.000 1.094 169 H CA -0.129 55.921 56.048 0.002 0.000 1.253 169 H CB 1.417 31.180 29.762 0.003 0.000 1.439 169 H HN -0.048 8.232 8.280 0.000 0.000 0.479 170 K N 2.886 123.351 120.400 0.108 0.000 2.262 170 K HA 0.379 4.699 4.320 0.001 0.000 0.282 170 K C -0.560 176.083 176.600 0.071 0.000 1.066 170 K CA -0.612 55.716 56.287 0.068 0.000 0.901 170 K CB 0.912 33.434 32.500 0.037 0.000 1.089 170 K HN 0.415 8.665 8.250 0.000 0.000 0.476 171 V N 0.635 120.583 119.914 0.056 0.000 3.046 171 V HA 0.636 4.756 4.120 0.001 0.000 0.316 171 V C -0.483 175.628 176.094 0.028 0.000 1.104 171 V CA -1.037 61.287 62.300 0.040 0.000 1.006 171 V CB 1.768 33.605 31.823 0.024 0.000 1.058 171 V HN 0.461 8.651 8.190 0.000 0.000 0.440 172 I N 1.485 122.070 120.570 0.025 0.000 2.545 172 I HA 0.953 5.124 4.170 0.001 0.000 0.292 172 I C 0.420 176.552 176.117 0.025 0.000 1.040 172 I CA 0.143 61.458 61.300 0.026 0.000 1.068 172 I CB 1.293 39.309 38.000 0.027 0.000 1.251 172 I HN 1.202 9.412 8.210 0.000 0.000 0.424 173 G N 3.378 112.196 108.800 0.030 0.000 2.342 173 G HA2 0.340 4.300 3.960 0.001 0.000 0.297 173 G HA3 0.340 4.300 3.960 0.001 0.000 0.297 173 G C -1.343 173.586 174.900 0.049 0.000 1.313 173 G CA -0.501 44.619 45.100 0.034 0.000 0.830 173 G HN 0.390 8.680 8.290 0.000 0.000 0.506 174 T N 0.336 114.922 114.554 0.054 0.000 2.851 174 T HA 0.500 4.851 4.350 0.001 0.000 0.298 174 T C -0.056 174.686 174.700 0.070 0.000 0.977 174 T CA -0.021 62.125 62.100 0.076 0.000 1.126 174 T CB 1.332 70.243 68.868 0.071 0.000 0.916 174 T HN 0.576 8.816 8.240 0.000 0.000 0.529 175 V N 5.038 125.011 119.914 0.097 0.000 2.487 175 V HA 0.435 4.555 4.120 0.001 0.000 0.298 175 V C -0.157 176.016 176.094 0.132 0.000 1.028 175 V CA -0.914 61.430 62.300 0.073 0.000 0.860 175 V CB 1.505 33.338 31.823 0.017 0.000 0.991 175 V HN 0.710 8.900 8.190 0.000 0.000 0.427 176 L N 5.049 126.325 121.223 0.089 0.000 2.325 176 L HA 0.753 5.093 4.340 0.001 0.000 0.279 176 L C -0.618 176.286 176.870 0.056 0.000 1.054 176 L CA -0.780 54.116 54.840 0.095 0.000 0.804 176 L CB 1.717 43.812 42.059 0.059 0.000 1.200 176 L HN 0.330 8.560 8.230 0.000 0.000 0.436 177 V N 1.371 121.320 119.914 0.058 0.000 2.588 177 V HA 0.964 5.085 4.120 0.001 0.000 0.304 177 V C 0.258 176.328 176.094 -0.040 0.000 1.042 177 V CA -0.312 61.985 62.300 -0.004 0.000 0.877 177 V CB 1.526 33.337 31.823 -0.020 0.000 0.996 177 V HN 1.006 9.196 8.190 0.000 0.000 0.425 178 G N 4.315 113.090 108.800 -0.042 0.000 2.342 178 G HA2 0.507 4.468 3.960 0.001 0.000 0.297 178 G HA3 0.507 4.468 3.960 0.001 0.000 0.297 178 G C -3.163 171.719 174.900 -0.029 0.000 1.313 178 G CA -0.558 44.518 45.100 -0.039 0.000 0.830 178 G HN 0.416 8.706 8.290 0.000 0.000 0.506 179 P HA 0.196 4.616 4.420 0.000 0.000 0.226 179 P C 0.357 177.651 177.300 -0.011 0.000 1.758 179 P CA 0.120 63.211 63.100 -0.015 0.000 0.896 179 P CB -0.028 31.667 31.700 -0.009 0.000 1.784 180 T N 1.791 116.337 114.554 -0.014 0.000 2.907 180 T HA 0.231 4.582 4.350 0.001 0.000 0.298 180 T C -1.226 173.465 174.700 -0.015 0.000 1.017 180 T CA -1.663 60.429 62.100 -0.014 0.000 1.118 180 T CB 0.510 69.370 68.868 -0.014 0.000 0.948 180 T HN 0.019 8.259 8.240 0.000 0.000 0.531 181 P HA 0.127 4.547 4.420 0.000 0.000 0.233 181 P C 0.186 177.477 177.300 -0.014 0.000 1.167 181 P CA 0.520 63.612 63.100 -0.014 0.000 0.770 181 P CB -0.064 31.628 31.700 -0.013 0.000 0.837 182 T N -3.642 110.903 114.554 -0.015 0.000 2.932 182 T HA 0.338 4.689 4.350 0.001 0.000 0.318 182 T C -0.602 174.089 174.700 -0.016 0.000 1.265 182 T CA -1.000 61.091 62.100 -0.014 0.000 1.036 182 T CB 0.835 69.695 68.868 -0.013 0.000 1.209 182 T HN -0.295 7.945 8.240 0.000 0.000 0.484 183 N N 1.139 119.830 118.700 -0.016 0.000 2.475 183 N HA 0.461 5.201 4.740 0.001 0.000 0.267 183 N C -0.705 174.797 175.510 -0.015 0.000 1.169 183 N CA -0.169 52.871 53.050 -0.017 0.000 0.947 183 N CB 1.180 39.656 38.487 -0.018 0.000 1.061 183 N HN 0.585 8.965 8.380 0.000 0.000 0.466 184 V N 3.453 123.358 119.914 -0.014 0.000 2.656 184 V HA 0.383 4.504 4.120 0.001 0.000 0.307 184 V C -0.141 175.946 176.094 -0.012 0.000 1.051 184 V CA -0.879 61.413 62.300 -0.013 0.000 0.893 184 V CB 2.198 34.013 31.823 -0.013 0.000 0.999 184 V HN 0.392 8.582 8.190 0.000 0.000 0.426 185 I N 4.054 124.616 120.570 -0.012 0.000 2.297 185 I HA 0.530 4.701 4.170 0.001 0.000 0.291 185 I C 0.868 176.977 176.117 -0.012 0.000 1.033 185 I CA 0.225 61.517 61.300 -0.012 0.000 1.253 185 I CB 0.773 38.764 38.000 -0.015 0.000 1.396 185 I HN 0.734 8.944 8.210 0.000 0.000 0.476 186 G N 5.676 114.471 108.800 -0.009 0.000 2.613 186 G HA2 0.415 4.375 3.960 0.001 0.000 0.303 186 G HA3 0.415 4.375 3.960 0.001 0.000 0.303 186 G C 0.810 175.706 174.900 -0.008 0.000 1.312 186 G CA -0.533 44.562 45.100 -0.007 0.000 1.036 186 G HN 0.550 8.840 8.290 0.000 0.000 0.513 187 R N 0.065 120.561 120.500 -0.006 0.000 2.148 187 R HA -0.111 4.230 4.340 0.001 0.000 0.227 187 R C 2.398 178.694 176.300 -0.006 0.000 1.103 187 R CA 1.256 57.352 56.100 -0.007 0.000 0.983 187 R CB -0.102 30.195 30.300 -0.004 0.000 0.874 187 R HN 0.693 8.963 8.270 0.000 0.000 0.451 188 N N 1.185 119.885 118.700 -0.000 0.000 2.205 188 N HA -0.198 4.543 4.740 0.001 0.000 0.186 188 N C 1.508 177.017 175.510 -0.002 0.000 1.015 188 N CA 1.476 54.528 53.050 0.004 0.000 0.862 188 N CB -0.237 38.258 38.487 0.012 0.000 0.986 188 N HN 0.295 8.675 8.380 0.000 0.000 0.429 189 L N -0.184 121.034 121.223 -0.007 0.000 2.357 189 L HA 0.204 4.545 4.340 0.001 0.000 0.211 189 L C 2.462 179.311 176.870 -0.036 0.000 1.075 189 L CA 0.027 54.857 54.840 -0.016 0.000 0.830 189 L CB -0.168 41.883 42.059 -0.013 0.000 0.996 189 L HN -0.003 8.226 8.230 0.000 0.000 0.467 190 L N 0.176 121.379 121.223 -0.034 0.000 2.042 190 L HA -0.206 4.135 4.340 0.001 0.000 0.210 190 L C 2.831 179.670 176.870 -0.052 0.000 1.076 190 L CA 2.018 56.830 54.840 -0.047 0.000 0.749 190 L CB -1.193 40.846 42.059 -0.034 0.000 0.893 190 L HN 0.445 8.675 8.230 0.000 0.000 0.432 191 T N -3.448 111.085 114.554 -0.034 0.000 2.803 191 T HA -0.210 4.140 4.350 0.001 0.000 0.269 191 T C 1.810 176.488 174.700 -0.037 0.000 1.052 191 T CA 0.894 62.976 62.100 -0.030 0.000 1.136 191 T CB -0.235 68.624 68.868 -0.015 0.000 0.864 191 T HN 0.271 8.511 8.240 0.000 0.000 0.467 192 Q N 1.209 120.985 119.800 -0.040 0.000 2.297 192 Q HA 0.156 4.496 4.340 0.001 0.000 0.204 192 Q C 2.379 178.334 176.000 -0.074 0.000 0.962 192 Q CA 0.949 56.730 55.803 -0.036 0.000 0.879 192 Q CB -0.361 28.366 28.738 -0.018 0.000 0.947 192 Q HN 0.903 9.173 8.270 0.000 0.000 0.462 193 I N -4.238 116.235 120.570 -0.162 0.000 3.883 193 I HA 0.373 4.544 4.170 0.001 0.000 0.326 193 I C 0.827 176.789 176.117 -0.258 0.000 1.283 193 I CA 0.556 61.625 61.300 -0.385 0.000 1.161 193 I CB -0.021 37.623 38.000 -0.594 0.000 1.012 193 I HN 0.104 8.314 8.210 0.000 0.000 0.421 194 G N 1.485 110.217 108.800 -0.114 0.000 2.137 194 G HA2 -0.301 3.659 3.960 0.001 0.000 0.237 194 G HA3 -0.301 3.659 3.960 0.001 0.000 0.237 194 G C 0.235 175.104 174.900 -0.053 0.000 1.002 194 G CA 0.055 45.121 45.100 -0.057 0.000 0.702 194 G HN 0.606 8.896 8.290 0.000 0.000 0.515 195 C N 2.253 121.513 119.300 -0.067 0.000 2.585 195 C HA 0.782 5.242 4.460 0.001 0.000 0.406 195 C C 1.204 176.177 174.990 -0.028 0.000 1.312 195 C CA 0.780 59.769 59.018 -0.049 0.000 1.924 195 C CB -0.455 27.251 27.740 -0.057 0.000 2.578 195 C HN 1.062 9.292 8.230 0.000 0.000 0.580 196 T N 4.787 119.331 114.554 -0.017 0.000 2.916 196 T HA 0.628 4.978 4.350 0.001 0.000 0.292 196 T C -0.758 173.945 174.700 0.004 0.000 1.055 196 T CA -0.818 61.276 62.100 -0.010 0.000 1.009 196 T CB 1.061 69.920 68.868 -0.015 0.000 1.118 196 T HN 0.631 8.871 8.240 0.000 0.000 0.497 197 L N 2.001 123.235 121.223 0.019 0.000 2.325 197 L HA 0.566 4.906 4.340 0.001 0.000 0.279 197 L C 0.177 177.079 176.870 0.053 0.000 1.054 197 L CA -0.824 54.050 54.840 0.058 0.000 0.804 197 L CB 1.040 43.161 42.059 0.103 0.000 1.200 197 L HN 0.687 8.917 8.230 0.000 0.000 0.436 198 N N 3.287 122.041 118.700 0.090 0.000 2.260 198 N HA 0.663 5.403 4.740 0.001 0.000 0.293 198 N C -1.296 174.307 175.510 0.156 0.000 1.058 198 N CA -0.293 52.766 53.050 0.015 0.000 0.824 198 N CB 2.960 41.445 38.487 -0.004 0.000 1.551 198 N HN 0.448 8.828 8.380 0.000 0.000 0.475 199 F N 0.000 119.935 119.950 -0.025 0.000 2.286 199 F HA 0.000 4.529 4.527 0.003 0.000 0.279 199 F CA 0.000 57.985 58.000 -0.025 0.000 1.383 199 F CB 0.000 38.978 39.000 -0.037 0.000 1.145 199 F HN 0.000 8.300 8.300 0.000 0.000 0.574