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 2gzu_9_B DATA FIRST_RESID 67 DATA SEQUENCE MIINNLKLIR EKKKISQSEL AALLEVSRQT INGIEKNKYN PSLQLALKIA DATA SEQUENCE YYLNTPLEDI FQWQPE 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 67 M HA 0.000 4.520 4.480 0.067 0.000 0.227 67 M C 0.000 176.371 176.300 0.119 0.000 1.140 67 M CA 0.000 55.348 55.300 0.081 0.000 0.988 67 M CB 0.000 32.639 32.600 0.065 0.000 1.302 68 I N 2.361 123.003 120.570 0.119 0.000 2.412 68 I HA 0.687 5.122 4.170 0.220 -0.133 0.296 68 I C -0.171 176.035 176.117 0.149 0.000 0.987 68 I CA -1.847 59.554 61.300 0.168 0.000 1.180 68 I CB 1.012 39.105 38.000 0.155 0.000 1.340 68 I HN 0.314 8.580 8.210 0.094 0.000 0.455 69 I N 6.216 126.881 120.570 0.159 0.000 2.418 69 I HA 0.115 4.346 4.170 0.102 0.000 0.287 69 I C -2.222 173.985 176.117 0.149 0.000 1.008 69 I CA -1.255 60.112 61.300 0.112 0.000 1.104 69 I CB 2.739 40.766 38.000 0.045 0.000 1.264 69 I HN 1.138 9.352 8.210 0.186 0.107 0.438 70 N N 7.441 126.222 118.700 0.134 0.000 2.456 70 N HA 0.152 4.976 4.740 0.140 0.000 0.288 70 N C -0.800 174.670 175.510 -0.065 0.000 1.059 70 N CA -0.200 52.902 53.050 0.087 0.000 0.946 70 N CB 1.251 39.832 38.487 0.157 0.000 1.150 70 N HN 0.469 8.915 8.380 0.110 0.000 0.479 71 N N 5.383 123.961 118.700 -0.204 0.000 2.241 71 N HA 0.192 4.865 4.740 -0.112 0.000 0.238 71 N C 0.266 175.645 175.510 -0.219 0.000 1.244 71 N CA -0.825 52.120 53.050 -0.175 0.000 0.880 71 N CB 0.547 38.937 38.487 -0.162 0.000 1.179 71 N HN 0.475 8.633 8.380 -0.371 0.000 0.513 72 L N 1.739 122.780 121.223 -0.305 0.000 2.010 72 L HA -0.415 3.724 4.340 -0.335 0.000 0.219 72 L C 0.368 177.154 176.870 -0.139 0.000 1.077 72 L CA 4.409 59.088 54.840 -0.269 0.000 0.773 72 L CB -0.393 41.530 42.059 -0.226 0.000 0.892 72 L HN 0.077 8.363 8.230 -0.347 -0.264 0.436 73 K N -3.712 116.629 120.400 -0.098 0.000 2.063 73 K HA -0.365 3.920 4.320 -0.058 0.000 0.208 73 K C 2.162 178.724 176.600 -0.063 0.000 1.048 73 K CA 2.842 59.090 56.287 -0.065 0.000 0.928 73 K CB -0.938 31.535 32.500 -0.045 0.000 0.713 73 K HN -0.000 8.192 8.250 -0.097 0.000 0.442 74 L N 0.388 121.567 121.223 -0.073 0.000 2.093 74 L HA -0.224 4.086 4.340 -0.050 0.000 0.208 74 L C 2.069 178.902 176.870 -0.063 0.000 1.085 74 L CA 2.710 57.512 54.840 -0.063 0.000 0.755 74 L CB -0.798 41.221 42.059 -0.068 0.000 0.904 74 L HN -0.476 7.592 8.230 -0.087 0.110 0.435 75 I N -0.930 119.592 120.570 -0.079 0.000 2.315 75 I HA -0.458 3.678 4.170 -0.057 0.000 0.248 75 I C 2.120 178.211 176.117 -0.044 0.000 1.117 75 I CA 3.449 64.710 61.300 -0.065 0.000 1.404 75 I CB -0.589 37.364 38.000 -0.079 0.000 1.071 75 I HN -0.279 7.870 8.210 -0.103 0.000 0.419 76 R N -1.336 119.137 120.500 -0.045 0.000 2.096 76 R HA -0.421 3.906 4.340 -0.022 0.000 0.235 76 R C 2.413 178.696 176.300 -0.028 0.000 1.127 76 R CA 4.046 60.127 56.100 -0.031 0.000 0.968 76 R CB -0.513 29.766 30.300 -0.034 0.000 0.861 76 R HN -0.583 7.557 8.270 -0.058 0.095 0.440 77 E N -1.535 118.645 120.200 -0.033 0.000 2.152 77 E HA -0.188 4.147 4.350 -0.025 0.000 0.192 77 E C 1.860 178.444 176.600 -0.026 0.000 0.983 77 E CA 2.043 58.425 56.400 -0.029 0.000 0.818 77 E CB -0.405 29.276 29.700 -0.030 0.000 0.758 77 E HN -0.428 7.808 8.360 -0.039 0.101 0.467 78 K N -2.262 118.121 120.400 -0.029 0.000 2.103 78 K HA -0.248 4.057 4.320 -0.025 0.000 0.207 78 K C 0.803 177.391 176.600 -0.021 0.000 1.048 78 K CA 2.214 58.485 56.287 -0.026 0.000 0.930 78 K CB 0.363 32.846 32.500 -0.029 0.000 0.716 78 K HN 0.014 8.069 8.250 -0.035 0.174 0.444 79 K N -2.346 118.043 120.400 -0.019 0.000 2.646 79 K HA 0.142 4.454 4.320 -0.013 0.000 0.270 79 K C -1.253 175.338 176.600 -0.015 0.000 1.026 79 K CA -1.544 54.735 56.287 -0.014 0.000 1.043 79 K CB 0.838 33.332 32.500 -0.009 0.000 1.383 79 K HN -0.540 7.603 8.250 -0.021 0.094 0.513 80 K N -2.050 118.343 120.400 -0.013 0.000 3.029 80 K HA 0.268 4.578 4.320 -0.017 0.000 0.169 80 K C -1.214 175.377 176.600 -0.015 0.000 1.090 80 K CA -1.084 55.194 56.287 -0.015 0.000 0.883 80 K CB -0.818 31.674 32.500 -0.014 0.000 1.080 80 K HN -0.005 8.239 8.250 -0.011 0.000 0.613 81 I N 1.981 122.541 120.570 -0.017 0.000 2.465 81 I HA 0.092 4.250 4.170 -0.020 0.000 0.291 81 I C -0.959 175.144 176.117 -0.025 0.000 1.014 81 I CA -0.625 60.663 61.300 -0.020 0.000 1.093 81 I CB 2.289 40.278 38.000 -0.018 0.000 1.267 81 I HN -0.614 7.586 8.210 -0.017 0.000 0.431 82 S N 4.840 120.524 115.700 -0.027 0.000 2.681 82 S HA 0.169 4.623 4.470 -0.027 0.000 0.270 82 S C 0.719 175.298 174.600 -0.036 0.000 1.209 82 S CA -1.111 57.072 58.200 -0.029 0.000 0.988 82 S CB 1.492 64.676 63.200 -0.027 0.000 1.006 82 S HN 0.063 8.357 8.310 -0.027 0.000 0.558 83 Q N 1.992 121.769 119.800 -0.037 0.000 2.096 83 Q HA -0.362 3.950 4.340 -0.046 0.000 0.204 83 Q C 1.675 177.645 176.000 -0.051 0.000 0.982 83 Q CA 3.469 59.245 55.803 -0.045 0.000 0.850 83 Q CB -0.485 28.226 28.738 -0.045 0.000 0.901 83 Q HN 0.657 8.907 8.270 -0.033 0.000 0.422 84 S N 0.071 115.744 115.700 -0.045 0.000 2.383 84 S HA -0.336 4.104 4.470 -0.050 0.000 0.227 84 S C 1.849 176.418 174.600 -0.052 0.000 1.026 84 S CA 3.979 62.151 58.200 -0.046 0.000 0.981 84 S CB -0.805 62.374 63.200 -0.036 0.000 0.818 84 S HN 0.231 8.517 8.310 -0.039 0.000 0.472 85 E N 1.717 121.887 120.200 -0.050 0.000 2.051 85 E HA -0.238 4.079 4.350 -0.056 0.000 0.192 85 E C 2.319 178.868 176.600 -0.085 0.000 0.991 85 E CA 2.787 59.152 56.400 -0.058 0.000 0.799 85 E CB -0.606 29.067 29.700 -0.047 0.000 0.748 85 E HN 0.106 8.440 8.360 -0.043 0.000 0.449 86 L N -1.183 119.992 121.223 -0.079 0.000 2.083 86 L HA -0.346 3.916 4.340 -0.131 0.000 0.209 86 L C 2.034 178.837 176.870 -0.113 0.000 1.083 86 L CA 2.807 57.588 54.840 -0.098 0.000 0.752 86 L CB -0.633 41.389 42.059 -0.061 0.000 0.899 86 L HN 0.083 8.276 8.230 -0.062 0.000 0.433 87 A N -0.711 122.057 122.820 -0.087 0.000 1.883 87 A HA -0.390 3.885 4.320 -0.076 0.000 0.217 87 A C 1.653 179.185 177.584 -0.086 0.000 1.186 87 A CA 3.096 55.085 52.037 -0.079 0.000 0.624 87 A CB -0.952 18.008 19.000 -0.067 0.000 0.822 87 A HN 0.324 8.249 8.150 -0.075 0.180 0.444 88 A N -1.718 121.049 122.820 -0.089 0.000 1.902 88 A HA -0.274 4.007 4.320 -0.065 0.000 0.217 88 A C 2.827 180.329 177.584 -0.136 0.000 1.181 88 A CA 2.739 54.724 52.037 -0.087 0.000 0.623 88 A CB -0.437 18.521 19.000 -0.069 0.000 0.818 88 A HN -0.278 7.823 8.150 -0.082 0.000 0.443 89 L N -2.719 118.372 121.223 -0.221 0.000 2.083 89 L HA -0.299 3.828 4.340 -0.356 0.000 0.209 89 L C 1.443 178.001 176.870 -0.520 0.000 1.083 89 L CA 2.279 56.852 54.840 -0.444 0.000 0.752 89 L CB 0.105 41.792 42.059 -0.621 0.000 0.899 89 L HN -0.449 7.593 8.230 -0.191 0.073 0.433 90 L N -7.468 113.576 121.223 -0.299 0.000 2.591 90 L HA 0.000 4.310 4.340 -0.052 0.000 0.228 90 L C -0.588 176.266 176.870 -0.027 0.000 1.133 90 L CA -0.105 54.670 54.840 -0.109 0.000 0.880 90 L CB -0.028 42.013 42.059 -0.030 0.000 1.033 90 L HN -0.172 7.917 8.230 -0.236 0.000 0.450 91 E N -5.380 114.789 120.200 -0.052 0.000 2.791 91 E HA -0.339 3.994 4.350 -0.028 0.000 0.271 91 E C -0.774 175.821 176.600 -0.008 0.000 1.044 91 E CA 1.256 57.645 56.400 -0.018 0.000 0.814 91 E CB -2.598 27.107 29.700 0.009 0.000 1.400 91 E HN -0.618 7.486 8.360 -0.097 0.197 0.423 92 V N -7.766 112.136 119.914 -0.020 0.000 3.096 92 V HA 0.384 4.507 4.120 0.005 0.000 0.319 92 V C -0.913 175.162 176.094 -0.031 0.000 1.103 92 V CA -2.837 59.455 62.300 -0.014 0.000 1.016 92 V CB 2.252 34.066 31.823 -0.015 0.000 1.090 92 V HN -0.214 7.936 8.190 -0.041 0.016 0.449 93 S N 0.644 116.325 115.700 -0.032 0.000 2.617 93 S HA 0.175 4.627 4.470 -0.031 0.000 0.269 93 S C 1.238 175.792 174.600 -0.076 0.000 1.292 93 S CA -0.912 57.264 58.200 -0.040 0.000 1.010 93 S CB 1.462 64.652 63.200 -0.017 0.000 0.944 93 S HN -0.044 8.255 8.310 -0.018 0.000 0.536 94 R N 3.019 123.481 120.500 -0.064 0.000 2.091 94 R HA -0.398 3.897 4.340 -0.075 0.000 0.238 94 R C 2.578 178.814 176.300 -0.106 0.000 1.136 94 R CA 4.561 60.617 56.100 -0.073 0.000 0.959 94 R CB -0.294 29.977 30.300 -0.049 0.000 0.856 94 R HN 0.551 8.794 8.270 -0.045 0.000 0.437 95 Q N -1.130 118.609 119.800 -0.102 0.000 2.084 95 Q HA -0.257 4.023 4.340 -0.100 0.000 0.202 95 Q C 1.864 177.648 176.000 -0.361 0.000 0.978 95 Q CA 3.886 59.609 55.803 -0.133 0.000 0.844 95 Q CB -0.903 27.809 28.738 -0.042 0.000 0.898 95 Q HN 0.533 8.758 8.270 -0.068 0.005 0.426 96 T N 1.128 115.430 114.554 -0.420 0.000 2.674 96 T HA -0.326 2.922 4.350 -1.836 0.000 0.265 96 T C 2.109 176.447 174.700 -0.603 0.000 1.039 96 T CA 4.085 65.710 62.100 -0.792 0.000 1.150 96 T CB -0.605 68.093 68.868 -0.284 0.000 0.864 96 T HN -0.231 7.755 8.240 -0.230 0.116 0.427 97 I N 1.445 121.846 120.570 -0.282 0.000 2.252 97 I HA -0.347 3.746 4.170 -0.129 0.000 0.245 97 I C 0.698 176.728 176.117 -0.144 0.000 1.102 97 I CA 1.535 62.739 61.300 -0.161 0.000 1.385 97 I CB -0.002 37.941 38.000 -0.094 0.000 1.064 97 I HN -0.296 7.781 8.210 -0.221 0.000 0.414 98 N N -0.208 118.399 118.700 -0.155 0.000 2.166 98 N HA -0.284 4.752 4.740 -0.068 -0.337 0.186 98 N C 2.343 177.802 175.510 -0.085 0.000 1.019 98 N CA 2.892 55.883 53.050 -0.099 0.000 0.856 98 N CB 0.199 38.636 38.487 -0.082 0.000 0.993 98 N HN -0.059 8.215 8.380 -0.176 0.000 0.426 99 G N -0.395 108.305 108.800 -0.166 0.000 2.422 99 G HA2 -0.194 3.788 3.960 0.037 0.000 0.218 99 G HA3 -0.194 3.707 3.960 -0.097 0.000 0.218 99 G C 1.000 175.934 174.900 0.056 0.000 1.140 99 G CA 2.005 47.077 45.100 -0.047 0.000 0.775 99 G HN 0.072 8.168 8.290 -0.300 0.013 0.545 100 I N 1.445 122.013 120.570 -0.004 0.000 2.353 100 I HA -0.311 3.970 4.170 0.186 0.000 0.248 100 I C 2.596 178.766 176.117 0.089 0.000 1.119 100 I CA 1.485 62.847 61.300 0.103 0.000 1.417 100 I CB -0.928 37.133 38.000 0.102 0.000 1.078 100 I HN -0.837 7.172 8.210 -0.131 0.122 0.421 101 E N 0.134 120.348 120.200 0.024 0.000 2.160 101 E HA -0.337 4.004 4.350 -0.016 0.000 0.195 101 E C 1.500 178.116 176.600 0.027 0.000 0.991 101 E CA 3.295 59.697 56.400 0.004 0.000 0.810 101 E CB -0.529 29.162 29.700 -0.016 0.000 0.742 101 E HN -0.355 8.001 8.360 -0.007 0.000 0.466 102 K N -5.226 115.202 120.400 0.047 0.000 2.404 102 K HA -0.029 4.317 4.320 0.043 0.000 0.194 102 K C -0.956 175.698 176.600 0.091 0.000 1.023 102 K CA -0.434 55.888 56.287 0.058 0.000 1.094 102 K CB 0.039 32.570 32.500 0.053 0.000 0.841 102 K HN -0.723 7.432 8.250 0.046 0.123 0.523 103 N N -4.173 114.604 118.700 0.128 0.000 2.696 103 N HA -0.410 4.506 4.740 0.206 -0.053 0.249 103 N C -0.606 174.989 175.510 0.141 0.000 1.090 103 N CA 1.351 54.503 53.050 0.170 0.000 0.716 103 N CB -1.635 36.971 38.487 0.198 0.000 1.020 103 N HN 0.084 8.296 8.380 0.120 0.240 0.548 104 K N -2.334 118.152 120.400 0.143 0.000 2.373 104 K HA 0.103 4.477 4.320 0.091 0.000 0.200 104 K C -0.074 176.615 176.600 0.147 0.000 1.054 104 K CA -0.540 55.818 56.287 0.118 0.000 1.065 104 K CB 0.374 32.932 32.500 0.097 0.000 0.886 104 K HN -0.372 7.965 8.250 0.160 0.010 0.546 105 Y N 0.403 120.729 120.300 0.043 0.000 2.466 105 Y HA -0.120 4.447 4.550 0.029 0.000 0.272 105 Y C -1.481 174.440 175.900 0.035 0.000 1.169 105 Y CA 0.037 58.159 58.100 0.036 0.000 1.285 105 Y CB 0.340 38.824 38.460 0.040 0.000 1.078 105 Y HN -0.708 7.710 8.280 0.295 0.039 0.523 106 N N -2.149 116.617 118.700 0.111 0.000 4.170 106 N HA -0.206 4.566 4.740 0.053 0.000 0.313 106 N C -2.520 173.055 175.510 0.109 0.000 2.214 106 N CA -0.005 53.079 53.050 0.058 0.000 2.821 106 N CB -0.329 38.142 38.487 -0.027 0.000 0.340 106 N HN -0.661 7.710 8.380 0.138 0.092 0.615 107 P HA 0.017 4.524 4.420 0.144 0.000 0.252 107 P C -1.503 175.802 177.300 0.008 0.000 1.694 107 P CA -0.096 63.035 63.100 0.052 0.000 1.163 107 P CB -0.999 30.658 31.700 -0.071 0.000 1.934 108 S N 3.766 119.506 115.700 0.067 0.000 2.429 108 S HA -0.100 4.376 4.470 0.010 0.000 0.292 108 S C 0.189 174.821 174.600 0.054 0.000 1.183 108 S CA 0.412 58.641 58.200 0.049 0.000 1.088 108 S CB 0.318 63.568 63.200 0.083 0.000 1.018 108 S HN 0.201 8.526 8.310 0.124 0.060 0.511 109 L N 7.242 128.468 121.223 0.005 0.000 2.291 109 L HA -0.185 4.171 4.340 0.026 0.000 0.214 109 L C 1.639 178.544 176.870 0.059 0.000 1.120 109 L CA 2.485 57.330 54.840 0.008 0.000 0.799 109 L CB -0.422 41.599 42.059 -0.062 0.000 0.925 109 L HN 0.725 8.945 8.230 -0.017 0.000 0.446 110 Q N -0.095 119.735 119.800 0.050 0.000 2.084 110 Q HA -0.254 4.113 4.340 0.045 0.000 0.202 110 Q C 2.276 178.331 176.000 0.091 0.000 0.978 110 Q CA 2.953 58.789 55.803 0.056 0.000 0.844 110 Q CB -0.881 27.880 28.738 0.039 0.000 0.898 110 Q HN 0.438 8.712 8.270 0.036 0.017 0.426 111 L N -1.567 119.720 121.223 0.107 0.000 2.042 111 L HA -0.383 4.027 4.340 0.116 0.000 0.210 111 L C 2.059 179.026 176.870 0.161 0.000 1.076 111 L CA 3.437 58.353 54.840 0.127 0.000 0.749 111 L CB -0.814 41.323 42.059 0.130 0.000 0.893 111 L HN -0.515 7.775 8.230 0.099 0.000 0.432 112 A N -1.397 121.541 122.820 0.196 0.000 1.929 112 A HA -0.225 4.247 4.320 0.252 0.000 0.216 112 A C 2.208 179.938 177.584 0.242 0.000 1.176 112 A CA 2.837 55.040 52.037 0.276 0.000 0.628 112 A CB -0.669 18.610 19.000 0.465 0.000 0.816 112 A HN -0.706 7.427 8.150 0.173 0.121 0.444 113 L N -1.073 120.263 121.223 0.188 0.000 2.046 113 L HA -0.340 4.104 4.340 0.174 0.000 0.208 113 L C 1.576 178.539 176.870 0.155 0.000 1.077 113 L CA 3.358 58.290 54.840 0.153 0.000 0.747 113 L CB -0.161 41.952 42.059 0.090 0.000 0.896 113 L HN 0.388 8.518 8.230 0.158 0.195 0.432 114 K N -1.168 119.328 120.400 0.159 0.000 2.148 114 K HA -0.293 4.091 4.320 0.107 0.000 0.204 114 K C 2.378 179.204 176.600 0.376 0.000 1.050 114 K CA 3.075 59.489 56.287 0.212 0.000 0.942 114 K CB -0.648 32.004 32.500 0.254 0.000 0.724 114 K HN -0.375 7.964 8.250 0.147 0.000 0.446 115 I N 0.453 121.202 120.570 0.298 0.000 2.264 115 I HA -0.515 3.840 4.170 0.308 0.000 0.248 115 I C 1.835 178.084 176.117 0.219 0.000 1.111 115 I CA 3.528 64.982 61.300 0.257 0.000 1.382 115 I CB -0.609 37.483 38.000 0.154 0.000 1.060 115 I HN -0.481 7.799 8.210 0.241 0.074 0.418 116 A N 0.189 123.127 122.820 0.196 0.000 1.902 116 A HA -0.279 4.170 4.320 0.115 -0.059 0.217 116 A C 1.758 179.428 177.584 0.142 0.000 1.181 116 A CA 2.920 55.050 52.037 0.155 0.000 0.623 116 A CB -0.712 18.390 19.000 0.171 0.000 0.818 116 A HN -0.017 8.153 8.150 0.210 0.106 0.443 117 Y N -0.230 120.078 120.300 0.014 0.000 2.153 117 Y HA -0.432 4.084 4.550 -0.057 0.000 0.289 117 Y C 1.706 177.550 175.900 -0.093 0.000 1.127 117 Y CA 3.809 61.856 58.100 -0.087 0.000 1.131 117 Y CB 0.347 38.683 38.460 -0.207 0.000 0.995 117 Y HN -0.593 7.745 8.280 0.275 0.106 0.505 118 Y N -4.302 116.092 120.300 0.157 0.000 2.200 118 Y HA -0.329 4.214 4.550 -0.012 0.000 0.290 118 Y C 1.567 177.450 175.900 -0.028 0.000 1.137 118 Y CA 3.268 61.398 58.100 0.050 0.000 1.163 118 Y CB 0.326 38.848 38.460 0.103 0.000 0.988 118 Y HN -0.176 8.299 8.280 0.325 0.000 0.518 119 L N -4.379 116.935 121.223 0.152 0.000 2.478 119 L HA -0.141 4.234 4.340 0.058 0.000 0.223 119 L C 0.205 177.078 176.870 0.006 0.000 1.140 119 L CA 0.341 55.219 54.840 0.064 0.000 0.842 119 L CB 0.004 42.097 42.059 0.055 0.000 0.953 119 L HN -0.233 8.126 8.230 0.214 0.000 0.452 120 N N -0.360 118.324 118.700 -0.027 0.000 2.573 120 N HA -0.371 4.428 4.740 -0.086 -0.110 0.280 120 N C -1.572 173.925 175.510 -0.022 0.000 1.187 120 N CA 0.936 53.947 53.050 -0.065 0.000 0.717 120 N CB -1.208 37.217 38.487 -0.103 0.000 0.899 120 N HN -0.610 7.559 8.380 -0.019 0.200 0.546 121 T N 3.100 117.657 114.554 0.006 0.000 3.105 121 T HA 0.349 4.700 4.350 0.002 0.000 0.321 121 T C -2.649 172.077 174.700 0.043 0.000 1.135 121 T CA -1.513 60.595 62.100 0.013 0.000 1.053 121 T CB 3.026 71.896 68.868 0.004 0.000 1.133 121 T HN -0.025 8.123 8.240 0.022 0.105 0.463 122 P HA 0.174 4.655 4.420 0.101 0.000 0.268 122 P C 0.440 177.812 177.300 0.118 0.000 1.205 122 P CA -0.413 62.738 63.100 0.085 0.000 0.771 122 P CB 0.802 32.543 31.700 0.069 0.000 0.858 123 L N 3.449 124.797 121.223 0.208 0.000 2.127 123 L HA -0.434 4.090 4.340 0.307 0.000 0.211 123 L C 1.836 178.905 176.870 0.331 0.000 1.089 123 L CA 3.740 58.785 54.840 0.342 0.000 0.757 123 L CB -0.636 41.689 42.059 0.443 0.000 0.899 123 L HN 0.341 8.693 8.230 0.203 0.000 0.434 124 E N -1.816 118.529 120.200 0.243 0.000 2.118 124 E HA -0.350 3.621 4.350 -0.631 0.000 0.195 124 E C 1.990 178.450 176.600 -0.233 0.000 0.992 124 E CA 2.794 59.125 56.400 -0.115 0.000 0.804 124 E CB -0.533 29.198 29.700 0.051 0.000 0.741 124 E HN 0.254 8.784 8.360 0.294 0.007 0.458 125 D N -1.803 118.543 120.400 -0.090 0.000 2.149 125 D HA -0.154 4.403 4.640 -0.138 0.000 0.201 125 D C 1.520 177.737 176.300 -0.138 0.000 0.972 125 D CA 2.372 56.307 54.000 -0.109 0.000 0.835 125 D CB 0.245 41.009 40.800 -0.061 0.000 0.966 125 D HN -0.480 7.757 8.370 -0.012 0.126 0.476 126 I N -2.390 118.110 120.570 -0.117 0.000 2.193 126 I HA -0.382 3.634 4.170 -0.256 0.000 0.240 126 I C -0.357 175.507 176.117 -0.423 0.000 1.084 126 I CA 3.755 64.899 61.300 -0.260 0.000 1.365 126 I CB 0.703 38.559 38.000 -0.239 0.000 1.064 126 I HN -0.805 7.246 8.210 -0.037 0.137 0.410 127 F N -4.126 115.795 119.950 -0.048 0.000 2.508 127 F HA 0.416 5.040 4.527 -0.015 -0.106 0.325 127 F C -1.867 173.709 175.800 -0.372 0.000 1.090 127 F CA -1.510 56.463 58.000 -0.045 0.000 0.945 127 F CB 3.020 42.165 39.000 0.241 0.000 1.156 127 F HN -0.001 8.256 8.300 0.113 0.111 0.463 128 Q N 2.030 121.782 119.800 -0.080 0.000 2.325 128 Q HA 0.456 4.369 4.340 -0.712 0.000 0.262 128 Q C -1.848 174.108 176.000 -0.073 0.000 0.968 128 Q CA -1.894 53.724 55.803 -0.308 0.000 0.877 128 Q CB 3.401 32.033 28.738 -0.176 0.000 1.253 128 Q HN 0.920 9.137 8.270 0.087 0.105 0.448 129 W N 4.600 125.950 121.300 0.083 0.000 2.587 129 W HA 0.690 5.520 4.660 0.057 -0.135 0.324 129 W C -0.642 175.899 176.519 0.037 0.000 1.040 129 W CA -2.790 54.588 57.345 0.055 0.000 1.222 129 W CB 1.893 31.375 29.460 0.036 0.000 1.381 129 W HN 0.326 7.869 8.180 -1.061 0.000 0.483 130 Q N 3.344 123.288 119.800 0.239 0.000 2.644 130 Q HA 0.363 4.795 4.340 0.153 0.000 0.245 130 Q C -1.875 174.211 176.000 0.143 0.000 1.064 130 Q CA -2.632 53.264 55.803 0.154 0.000 0.860 130 Q CB -0.226 28.563 28.738 0.086 0.000 1.145 130 Q HN 0.763 9.063 8.270 0.230 0.108 0.515 131 P HA -0.038 4.427 4.420 0.075 0.000 0.218 131 P C -1.042 176.299 177.300 0.068 0.000 1.152 131 P CA 0.828 63.984 63.100 0.094 0.000 0.826 131 P CB 0.798 32.546 31.700 0.080 0.000 0.790 132 E N 0.000 120.245 120.200 0.075 0.000 2.725 132 E HA 0.000 4.377 4.350 0.044 0.000 0.291 132 E CA 0.000 56.432 56.400 0.054 0.000 0.976 132 E CB 0.000 29.728 29.700 0.046 0.000 0.812 132 E HN 0.000 8.419 8.360 0.099 0.000 0.440