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 2rqu_1_A DATA FIRST_RESID 1069 DATA SEQUENCE VRRVKTIYDC QADNDDELTF IEGEVIIVTG EEDQEWWIGH IEGQPERKGV DATA SEQUENCE FPVSFVHILS D 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 1069 V HA 0.000 4.112 4.120 -0.013 0.000 0.244 1069 V C 0.000 176.082 176.094 -0.021 0.000 1.182 1069 V CA 0.000 62.289 62.300 -0.018 0.000 1.235 1069 V CB 0.000 31.808 31.823 -0.026 0.000 1.184 1070 R N 3.720 124.205 120.500 -0.025 0.000 2.368 1070 R HA 0.179 4.516 4.340 -0.005 0.000 0.302 1070 R C -1.615 174.693 176.300 0.014 0.000 1.002 1070 R CA -0.373 55.723 56.100 -0.006 0.000 0.929 1070 R CB 1.254 31.539 30.300 -0.026 0.000 1.073 1070 R HN -0.022 8.229 8.270 -0.032 0.000 0.464 1071 R N 3.703 124.216 120.500 0.022 0.000 2.686 1071 R HA 0.656 5.128 4.340 -0.019 -0.144 0.286 1071 R C -1.841 174.462 176.300 0.005 0.000 0.969 1071 R CA -1.048 55.050 56.100 -0.004 0.000 0.898 1071 R CB 3.571 33.856 30.300 -0.025 0.000 1.183 1071 R HN 0.331 8.616 8.270 0.025 0.000 0.456 1072 V N -1.648 118.243 119.914 -0.039 0.000 2.841 1072 V HA 0.889 5.121 4.120 -0.069 -0.154 0.310 1072 V C -2.363 173.647 176.094 -0.140 0.000 1.090 1072 V CA -2.386 59.867 62.300 -0.078 0.000 0.930 1072 V CB 3.992 35.781 31.823 -0.057 0.000 1.014 1072 V HN 1.086 9.231 8.190 -0.075 0.000 0.425 1073 K N 4.374 124.718 120.400 -0.093 0.000 2.274 1073 K HA 0.616 4.997 4.320 -0.112 -0.129 0.262 1073 K C -0.159 176.394 176.600 -0.078 0.000 0.961 1073 K CA -2.613 53.629 56.287 -0.075 0.000 0.833 1073 K CB 3.439 35.938 32.500 -0.003 0.000 1.102 1073 K HN 0.934 9.047 8.250 -0.059 0.103 0.436 1074 T N 5.666 120.151 114.554 -0.116 0.000 2.769 1074 T HA 0.059 4.346 4.350 -0.105 0.000 0.293 1074 T C 0.890 175.618 174.700 0.045 0.000 0.931 1074 T CA 0.847 62.922 62.100 -0.041 0.000 1.139 1074 T CB -0.181 68.730 68.868 0.071 0.000 0.881 1074 T HN 0.824 8.880 8.240 -0.125 0.108 0.532 1075 I N -1.257 119.348 120.570 0.060 0.000 3.956 1075 I HA 0.264 4.342 4.170 -0.153 0.000 0.333 1075 I C -0.939 174.961 176.117 -0.362 0.000 1.302 1075 I CA -0.218 60.986 61.300 -0.160 0.000 1.122 1075 I CB 0.398 38.248 38.000 -0.251 0.000 1.013 1075 I HN 0.212 8.514 8.210 0.153 0.000 0.405 1076 Y N -1.224 119.174 120.300 0.163 0.000 2.705 1076 Y HA 0.170 4.749 4.550 0.048 0.000 0.332 1076 Y C -1.991 174.045 175.900 0.226 0.000 1.157 1076 Y CA -1.924 56.260 58.100 0.140 0.000 1.091 1076 Y CB 4.023 42.507 38.460 0.040 0.000 1.301 1076 Y HN -0.472 7.994 8.280 0.406 0.057 0.488 1077 D N 0.427 121.022 120.400 0.325 0.000 2.427 1077 D HA 0.237 5.079 4.640 0.075 -0.157 0.226 1077 D C -1.335 174.986 176.300 0.036 0.000 1.076 1077 D CA -0.255 53.818 54.000 0.122 0.000 0.849 1077 D CB 0.599 41.446 40.800 0.079 0.000 1.052 1077 D HN 0.082 8.659 8.370 0.345 0.000 0.515 1078 C N 3.688 122.734 119.300 -0.423 0.000 2.561 1078 C HA 0.357 4.682 4.460 -0.226 0.000 0.319 1078 C C -2.102 172.553 174.990 -0.558 0.000 1.198 1078 C CA -2.478 56.172 59.018 -0.614 0.000 1.665 1078 C CB 3.737 30.689 27.740 -1.313 0.000 2.258 1078 C HN 1.035 8.715 8.230 -0.744 0.103 0.493 1079 Q N 5.134 124.744 119.800 -0.317 0.000 2.365 1079 Q HA 0.418 4.650 4.340 -0.181 0.000 0.269 1079 Q C -1.946 173.998 176.000 -0.094 0.000 1.061 1079 Q CA -2.221 53.480 55.803 -0.170 0.000 0.816 1079 Q CB 3.350 32.038 28.738 -0.083 0.000 1.325 1079 Q HN 0.093 8.198 8.270 -0.275 0.000 0.446 1080 A N 6.482 129.287 122.820 -0.025 0.000 2.401 1080 A HA 0.062 4.436 4.320 0.089 0.000 0.259 1080 A C -0.732 176.869 177.584 0.028 0.000 1.103 1080 A CA 0.125 52.189 52.037 0.045 0.000 0.789 1080 A CB 0.558 19.604 19.000 0.076 0.000 1.035 1080 A HN 0.574 8.708 8.150 -0.027 0.000 0.491 1081 D N 2.544 122.964 120.400 0.033 0.000 2.162 1081 D HA -0.061 4.584 4.640 0.008 0.000 0.205 1081 D C 0.280 176.583 176.300 0.004 0.000 0.964 1081 D CA 1.885 55.891 54.000 0.010 0.000 0.847 1081 D CB 0.699 41.497 40.800 -0.003 0.000 0.988 1081 D HN 0.544 8.947 8.370 0.055 0.000 0.480 1082 N N -0.660 118.042 118.700 0.004 0.000 2.906 1082 N HA 0.253 4.993 4.740 0.001 0.000 0.327 1082 N C -0.060 175.462 175.510 0.021 0.000 1.344 1082 N CA -1.006 52.045 53.050 0.002 0.000 0.823 1082 N CB 1.916 40.392 38.487 -0.019 0.000 1.351 1082 N HN -0.649 7.967 8.380 0.009 -0.231 0.604 1083 D N -1.124 119.287 120.400 0.019 0.000 2.312 1083 D HA -0.181 4.482 4.640 0.038 0.000 0.211 1083 D C 0.146 176.473 176.300 0.046 0.000 0.964 1083 D CA 2.339 56.358 54.000 0.032 0.000 0.877 1083 D CB -0.170 40.644 40.800 0.023 0.000 0.924 1083 D HN 0.317 8.692 8.370 0.008 0.000 0.515 1084 D N -2.649 117.771 120.400 0.034 0.000 2.149 1084 D HA -0.116 4.551 4.640 0.045 0.000 0.201 1084 D C 0.583 176.939 176.300 0.093 0.000 0.972 1084 D CA 1.705 55.730 54.000 0.041 0.000 0.835 1084 D CB 0.173 40.971 40.800 -0.004 0.000 0.966 1084 D HN 0.192 8.509 8.370 0.016 0.062 0.476 1085 E N -1.636 118.631 120.200 0.112 0.000 2.318 1085 E HA 0.305 5.054 4.350 0.271 -0.236 0.265 1085 E C -0.588 176.150 176.600 0.230 0.000 1.069 1085 E CA -0.730 55.800 56.400 0.217 0.000 0.893 1085 E CB 1.152 31.001 29.700 0.248 0.000 1.076 1085 E HN -0.732 7.650 8.360 0.075 0.023 0.414 1086 L N 2.640 124.065 121.223 0.337 0.000 2.280 1086 L HA 0.303 4.788 4.340 0.242 0.000 0.287 1086 L C -0.967 176.091 176.870 0.314 0.000 1.023 1086 L CA -0.724 54.317 54.840 0.336 0.000 0.819 1086 L CB 1.522 43.854 42.059 0.455 0.000 1.212 1086 L HN 0.468 8.858 8.230 0.436 0.102 0.420 1087 T N 8.747 123.398 114.554 0.161 0.000 2.814 1087 T HA 0.037 4.432 4.350 -0.126 -0.121 0.297 1087 T C -0.760 173.998 174.700 0.097 0.000 0.956 1087 T CA 1.601 63.714 62.100 0.022 0.000 1.123 1087 T CB 0.002 68.870 68.868 0.001 0.000 0.902 1087 T HN 0.179 8.504 8.240 0.143 0.000 0.528 1088 F N 3.328 123.284 119.950 0.011 0.000 2.581 1088 F HA 0.486 5.008 4.527 -0.007 0.000 0.311 1088 F C -2.836 172.979 175.800 0.025 0.000 1.113 1088 F CA -2.354 55.642 58.000 -0.007 0.000 0.935 1088 F CB 2.919 41.879 39.000 -0.067 0.000 1.232 1088 F HN 0.440 8.346 8.300 -0.658 0.000 0.445 1089 I N -3.041 117.633 120.570 0.173 0.000 2.707 1089 I HA 0.270 4.524 4.170 0.082 -0.035 0.309 1089 I C -1.275 174.948 176.117 0.177 0.000 1.001 1089 I CA -2.935 58.438 61.300 0.122 0.000 1.129 1089 I CB 2.527 40.563 38.000 0.060 0.000 1.308 1089 I HN 0.203 8.521 8.210 0.179 0.000 0.466 1090 E N 4.192 124.473 120.200 0.135 0.000 2.480 1090 E HA -0.481 4.150 4.350 0.130 -0.203 0.258 1090 E C 0.260 176.889 176.600 0.048 0.000 0.984 1090 E CA 2.027 58.481 56.400 0.091 0.000 0.930 1090 E CB -0.286 29.430 29.700 0.027 0.000 0.936 1090 E HN 0.381 9.279 8.360 0.111 -0.471 0.466 1091 G N 7.211 116.030 108.800 0.031 0.000 2.255 1091 G HA2 -0.360 3.597 3.960 -0.006 0.000 0.196 1091 G HA3 -0.360 3.607 3.960 0.011 0.000 0.196 1091 G C -0.628 174.276 174.900 0.007 0.000 0.998 1091 G CA -0.310 44.795 45.100 0.009 0.000 0.656 1091 G HN 0.442 8.753 8.290 0.034 0.000 0.490 1092 E N 0.965 121.177 120.200 0.021 0.000 2.373 1092 E HA 0.160 4.509 4.350 -0.001 0.000 0.263 1092 E C -1.177 175.384 176.600 -0.065 0.000 1.073 1092 E CA -0.380 56.017 56.400 -0.006 0.000 0.894 1092 E CB 1.467 31.182 29.700 0.026 0.000 1.008 1092 E HN -0.029 8.299 8.360 0.056 0.065 0.420 1093 V N 2.392 122.259 119.914 -0.078 0.000 2.444 1093 V HA 0.574 4.753 4.120 -0.133 -0.139 0.294 1093 V C -0.926 175.076 176.094 -0.153 0.000 1.022 1093 V CA -0.885 61.350 62.300 -0.109 0.000 0.850 1093 V CB 1.442 33.228 31.823 -0.062 0.000 0.992 1093 V HN 0.331 8.490 8.190 -0.052 0.000 0.426 1094 I N 6.722 127.146 120.570 -0.243 0.000 2.433 1094 I HA 0.346 4.501 4.170 -0.240 -0.129 0.292 1094 I C -1.100 174.889 176.117 -0.214 0.000 1.001 1094 I CA -1.379 59.736 61.300 -0.308 0.000 1.119 1094 I CB 2.888 40.483 38.000 -0.675 0.000 1.289 1094 I HN 1.182 9.134 8.210 -0.249 0.109 0.438 1095 I N 7.275 127.697 120.570 -0.247 0.000 2.322 1095 I HA 0.195 4.407 4.170 -0.126 -0.117 0.292 1095 I C -0.265 175.751 176.117 -0.168 0.000 1.060 1095 I CA -2.427 58.731 61.300 -0.237 0.000 1.309 1095 I CB -1.454 36.327 38.000 -0.365 0.000 1.415 1095 I HN 0.895 8.826 8.210 -0.306 0.095 0.492 1096 V N 9.478 129.410 119.914 0.030 0.000 2.421 1096 V HA -0.082 4.362 4.120 0.330 -0.126 0.271 1096 V C 0.456 176.567 176.094 0.030 0.000 1.031 1096 V CA 0.686 63.087 62.300 0.169 0.000 1.032 1096 V CB -1.509 30.472 31.823 0.264 0.000 1.009 1096 V HN 0.566 8.674 8.190 0.031 0.100 0.477 1097 T N 4.551 119.131 114.554 0.043 0.000 3.023 1097 T HA 0.168 4.521 4.350 0.004 0.000 0.253 1097 T C -0.253 174.444 174.700 -0.004 0.000 1.038 1097 T CA -0.447 61.669 62.100 0.028 0.000 0.962 1097 T CB 0.938 69.869 68.868 0.105 0.000 1.018 1097 T HN 0.467 8.669 8.240 0.108 0.103 0.521 1098 G N 0.468 109.248 108.800 -0.033 0.000 2.606 1098 G HA2 0.138 4.030 3.960 -0.112 0.000 0.300 1098 G HA3 0.138 4.073 3.960 -0.041 0.000 0.300 1098 G C -3.036 171.764 174.900 -0.167 0.000 1.360 1098 G CA 0.160 45.209 45.100 -0.086 0.000 0.783 1098 G HN -0.454 7.835 8.290 -0.003 0.000 0.484 1099 E N -1.173 118.926 120.200 -0.169 0.000 2.331 1099 E HA 0.181 4.449 4.350 -0.138 0.000 0.275 1099 E C -1.312 175.269 176.600 -0.033 0.000 0.895 1099 E CA -0.642 55.646 56.400 -0.186 0.000 0.753 1099 E CB 3.413 32.869 29.700 -0.406 0.000 1.216 1099 E HN 0.134 8.421 8.360 -0.121 0.000 0.434 1100 E N 2.363 122.610 120.200 0.079 0.000 2.378 1100 E HA 0.307 4.674 4.350 0.028 0.000 0.200 1100 E C -0.637 176.030 176.600 0.111 0.000 0.882 1100 E CA 0.748 57.192 56.400 0.074 0.000 1.061 1100 E CB 2.108 31.850 29.700 0.070 0.000 1.049 1100 E HN 0.199 8.671 8.360 0.185 0.000 0.494 1101 D N -1.928 118.607 120.400 0.226 0.000 2.497 1101 D HA 0.277 5.011 4.640 0.156 0.000 0.243 1101 D C -0.750 175.756 176.300 0.343 0.000 1.039 1101 D CA -1.285 52.859 54.000 0.240 0.000 1.052 1101 D CB 2.407 43.368 40.800 0.270 0.000 1.344 1101 D HN -0.340 8.114 8.370 0.318 0.107 0.553 1102 Q N -0.443 119.526 119.800 0.281 0.000 2.119 1102 Q HA -0.257 4.335 4.340 0.421 0.000 0.201 1102 Q C 1.239 177.390 176.000 0.252 0.000 0.972 1102 Q CA 2.665 58.657 55.803 0.316 0.000 0.847 1102 Q CB 0.313 29.166 28.738 0.193 0.000 0.903 1102 Q HN 0.283 8.683 8.270 0.216 0.000 0.433 1103 E N -2.119 118.176 120.200 0.159 0.000 2.501 1103 E HA 0.095 4.293 4.350 -0.253 0.000 0.200 1103 E C -1.741 174.701 176.600 -0.263 0.000 1.016 1103 E CA -1.308 55.043 56.400 -0.083 0.000 0.921 1103 E CB 0.830 30.532 29.700 0.003 0.000 1.034 1103 E HN -0.036 8.901 8.360 0.257 -0.423 0.468 1104 W N -1.072 120.180 121.300 -0.079 0.000 2.728 1104 W HA 0.415 5.162 4.660 -0.182 -0.196 0.324 1104 W C -1.780 174.778 176.519 0.065 0.000 1.012 1104 W CA -1.113 56.182 57.345 -0.083 0.000 1.279 1104 W CB 2.268 31.709 29.460 -0.032 0.000 1.289 1104 W HN -0.944 7.225 8.180 0.320 0.202 0.418 1105 W N 1.314 122.398 121.300 -0.359 0.000 2.703 1105 W HA 0.373 4.884 4.660 -0.248 0.000 0.359 1105 W C -1.671 174.348 176.519 -0.832 0.000 1.168 1105 W CA -2.703 54.331 57.345 -0.520 0.000 1.177 1105 W CB 3.294 32.455 29.460 -0.498 0.000 1.434 1105 W HN 0.958 8.873 8.180 -0.441 0.000 0.618 1106 I N -1.911 118.517 120.570 -0.236 0.000 2.474 1106 I HA 0.802 5.096 4.170 -0.115 -0.193 0.294 1106 I C -0.370 175.845 176.117 0.162 0.000 1.005 1106 I CA -1.431 59.818 61.300 -0.086 0.000 1.113 1106 I CB 2.553 40.567 38.000 0.023 0.000 1.289 1106 I HN 0.765 8.796 8.210 -0.091 0.124 0.436 1107 G N 3.326 112.409 108.800 0.472 0.000 2.490 1107 G HA2 0.601 4.747 3.960 0.220 0.000 0.308 1107 G HA3 0.601 4.938 3.960 0.503 -0.075 0.308 1107 G C -3.116 171.982 174.900 0.331 0.000 1.286 1107 G CA 0.749 46.094 45.100 0.409 0.000 0.825 1107 G HN 0.641 9.226 8.290 0.492 0.000 0.479 1108 H N -3.830 115.337 119.070 0.161 0.000 2.930 1108 H HA 0.949 5.745 4.556 0.098 -0.181 0.371 1108 H C -0.931 174.403 175.328 0.010 0.000 1.169 1108 H CA -2.480 53.617 56.048 0.082 0.000 1.157 1108 H CB 3.213 33.019 29.762 0.073 0.000 1.789 1108 H HN 0.286 8.366 8.280 -0.334 0.000 0.547 1109 I N 1.107 121.749 120.570 0.120 0.000 2.710 1109 I HA -0.222 4.079 4.170 -0.063 -0.169 0.286 1109 I C 0.563 176.743 176.117 0.105 0.000 1.181 1109 I CA -0.459 60.863 61.300 0.037 0.000 1.430 1109 I CB -1.671 36.353 38.000 0.041 0.000 1.367 1109 I HN 0.291 8.597 8.210 0.160 0.000 0.577 1110 E N 8.015 128.234 120.200 0.032 0.000 2.021 1110 E HA -0.404 3.997 4.350 0.084 0.000 0.200 1110 E C 1.198 177.846 176.600 0.081 0.000 1.015 1110 E CA 2.767 59.201 56.400 0.056 0.000 0.824 1110 E CB 0.161 29.865 29.700 0.006 0.000 0.762 1110 E HN 0.504 8.742 8.360 -0.025 0.107 0.454 1111 G N -3.204 105.624 108.800 0.048 0.000 2.920 1111 G HA2 -0.048 3.936 3.960 0.041 0.000 0.208 1111 G HA3 -0.048 3.929 3.960 0.028 0.000 0.208 1111 G C -0.351 174.575 174.900 0.044 0.000 1.159 1111 G CA 0.118 45.242 45.100 0.040 0.000 0.784 1111 G HN 0.243 8.552 8.290 0.031 0.000 0.535 1112 Q N -0.346 119.490 119.800 0.061 0.000 3.064 1112 Q HA 0.455 4.819 4.340 0.040 0.000 0.258 1112 Q C -1.929 174.117 176.000 0.076 0.000 0.972 1112 Q CA -3.025 52.812 55.803 0.056 0.000 0.761 1112 Q CB 0.768 29.536 28.738 0.051 0.000 1.281 1112 Q HN -0.783 7.325 8.270 0.076 0.208 0.455 1113 P HA 0.067 4.471 4.420 -0.026 0.000 0.234 1113 P C -0.107 177.171 177.300 -0.037 0.000 1.167 1113 P CA 1.048 64.123 63.100 -0.042 0.000 0.763 1113 P CB 0.478 32.105 31.700 -0.122 0.000 0.835 1114 E N -1.870 118.336 120.200 0.010 0.000 2.299 1114 E HA -0.065 4.286 4.350 0.002 0.000 0.193 1114 E C -0.247 176.383 176.600 0.051 0.000 0.998 1114 E CA 0.294 56.705 56.400 0.019 0.000 0.851 1114 E CB 0.450 30.162 29.700 0.019 0.000 0.795 1114 E HN -0.418 8.100 8.360 0.021 -0.145 0.492 1115 R N 0.896 121.441 120.500 0.076 0.000 2.408 1115 R HA 0.045 4.442 4.340 0.095 0.000 0.308 1115 R C -1.505 174.888 176.300 0.155 0.000 1.210 1115 R CA -0.499 55.664 56.100 0.104 0.000 1.115 1115 R CB -0.650 29.708 30.300 0.096 0.000 1.127 1115 R HN -0.514 7.653 8.270 0.073 0.146 0.523 1116 K N 1.376 121.872 120.400 0.161 0.000 2.435 1116 K HA 0.959 5.599 4.320 0.269 -0.160 0.251 1116 K C -0.501 176.225 176.600 0.210 0.000 0.954 1116 K CA -2.021 54.396 56.287 0.218 0.000 0.820 1116 K CB 3.428 36.050 32.500 0.204 0.000 1.292 1116 K HN -0.519 7.807 8.250 0.126 0.000 0.436 1117 G N -0.848 108.111 108.800 0.265 0.000 2.344 1117 G HA2 0.042 4.109 3.960 0.178 0.000 0.282 1117 G HA3 0.042 4.142 3.960 0.234 0.000 0.282 1117 G C -2.883 172.194 174.900 0.294 0.000 1.281 1117 G CA 0.558 45.803 45.100 0.241 0.000 0.877 1117 G HN 0.299 8.780 8.290 0.319 0.000 0.494 1118 V N 0.773 120.840 119.914 0.255 0.000 2.394 1118 V HA 0.854 5.188 4.120 0.036 -0.193 0.282 1118 V C -0.565 175.776 176.094 0.413 0.000 1.031 1118 V CA -0.446 61.984 62.300 0.217 0.000 0.881 1118 V CB 0.738 32.678 31.823 0.196 0.000 0.982 1118 V HN 0.135 8.350 8.190 0.227 0.110 0.451 1119 F N 3.175 123.316 119.950 0.319 0.000 2.563 1119 F HA 0.651 5.339 4.527 0.268 0.000 0.316 1119 F C -3.005 172.643 175.800 -0.252 0.000 1.076 1119 F CA -3.952 54.149 58.000 0.169 0.000 0.921 1119 F CB 1.944 41.004 39.000 0.100 0.000 1.209 1119 F HN 1.157 8.961 8.300 -0.649 0.107 0.462 1120 P HA 0.347 3.972 4.420 -1.701 -0.225 0.282 1120 P C 0.627 177.672 177.300 -0.425 0.000 1.262 1120 P CA -0.999 61.392 63.100 -1.182 0.000 0.773 1120 P CB 0.549 31.338 31.700 -1.518 0.000 0.879 1121 V N 4.060 123.655 119.914 -0.530 0.000 2.913 1121 V HA -0.415 3.482 4.120 -0.373 0.000 0.260 1121 V C 1.642 177.634 176.094 -0.171 0.000 1.098 1121 V CA 2.913 64.944 62.300 -0.449 0.000 1.121 1121 V CB -0.359 30.973 31.823 -0.817 0.000 0.714 1121 V HN 0.803 8.429 8.190 -0.704 0.141 0.487 1122 S N 1.503 117.156 115.700 -0.078 0.000 2.419 1122 S HA -0.271 4.187 4.470 -0.019 0.000 0.233 1122 S C 0.285 175.002 174.600 0.194 0.000 1.016 1122 S CA 2.988 61.232 58.200 0.073 0.000 0.974 1122 S CB 0.068 63.350 63.200 0.137 0.000 0.786 1122 S HN -0.147 7.979 8.310 -0.219 0.052 0.492 1123 F N -3.323 116.626 119.950 -0.002 0.000 2.678 1123 F HA 0.263 4.948 4.527 0.263 0.000 0.305 1123 F C -1.864 174.164 175.800 0.380 0.000 1.090 1123 F CA -1.473 56.696 58.000 0.281 0.000 1.272 1123 F CB 1.076 40.287 39.000 0.352 0.000 1.060 1123 F HN -0.596 7.837 8.300 0.476 0.153 0.576 1124 V N -6.763 113.309 119.914 0.265 0.000 3.074 1124 V HA 0.479 4.809 4.120 0.069 -0.169 0.314 1124 V C -1.479 174.664 176.094 0.082 0.000 1.117 1124 V CA -3.171 59.153 62.300 0.040 0.000 1.014 1124 V CB 2.762 34.437 31.823 -0.246 0.000 1.057 1124 V HN -0.758 7.363 8.190 0.195 0.185 0.438 1125 H N 1.494 120.525 119.070 -0.065 0.000 2.547 1125 H HA 0.349 4.880 4.556 -0.042 0.000 0.342 1125 H C -1.072 174.235 175.328 -0.035 0.000 1.048 1125 H CA -1.711 54.309 56.048 -0.046 0.000 1.204 1125 H CB 3.420 33.158 29.762 -0.040 0.000 1.493 1125 H HN 0.635 8.831 8.280 0.048 0.113 0.511 1126 I N 6.772 127.104 120.570 -0.396 0.000 2.517 1126 I HA -0.209 3.908 4.170 -0.089 0.000 0.285 1126 I C 0.342 176.213 176.117 -0.410 0.000 1.106 1126 I CA 0.663 61.806 61.300 -0.261 0.000 1.402 1126 I CB -0.048 37.908 38.000 -0.073 0.000 1.399 1126 I HN 0.682 8.702 8.210 -0.317 0.000 0.535 1127 L N 9.707 130.818 121.223 -0.187 0.000 2.990 1127 L HA 0.171 4.398 4.340 -0.188 0.000 0.231 1127 L C -0.810 176.019 176.870 -0.069 0.000 1.341 1127 L CA -0.358 54.401 54.840 -0.134 0.000 1.208 1127 L CB -2.160 39.857 42.059 -0.069 0.000 1.571 1127 L HN 0.645 8.718 8.230 -0.091 0.103 0.453 1128 S N -0.950 114.707 115.700 -0.072 0.000 2.664 1128 S HA 0.120 4.578 4.470 -0.021 0.000 0.245 1128 S C -0.727 173.858 174.600 -0.024 0.000 1.019 1128 S CA -0.765 57.418 58.200 -0.029 0.000 0.996 1128 S CB 0.959 64.156 63.200 -0.005 0.000 0.878 1128 S HN -0.520 7.631 8.310 -0.119 0.087 0.493 1129 D N 0.000 120.378 120.400 -0.036 0.000 6.856 1129 D HA 0.000 4.642 4.640 0.003 0.000 0.175 1129 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 1129 D CB 0.000 40.810 40.800 0.016 0.000 0.688 1129 D HN 0.000 8.247 8.370 -0.062 0.086 0.683