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 2rqt_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 4.094 4.120 -0.043 0.000 0.244 1069 V C 0.000 176.089 176.094 -0.009 0.000 1.182 1069 V CA 0.000 62.285 62.300 -0.025 0.000 1.235 1069 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 1070 R N 3.871 124.369 120.500 -0.003 0.000 2.637 1070 R HA 0.234 4.594 4.340 0.032 0.000 0.269 1070 R C -1.215 175.122 176.300 0.061 0.000 1.089 1070 R CA -0.843 55.280 56.100 0.038 0.000 1.177 1070 R CB 1.848 32.188 30.300 0.065 0.000 1.091 1070 R HN -0.035 8.218 8.270 -0.029 0.000 0.540 1071 R N -1.453 119.090 120.500 0.071 0.000 2.711 1071 R HA 0.920 5.443 4.340 0.031 -0.164 0.284 1071 R C -1.024 175.325 176.300 0.082 0.000 0.968 1071 R CA -1.193 54.938 56.100 0.051 0.000 0.924 1071 R CB 3.724 34.037 30.300 0.022 0.000 1.162 1071 R HN -0.230 8.084 8.270 0.074 0.000 0.465 1072 V N -4.552 115.388 119.914 0.043 0.000 2.823 1072 V HA 0.679 4.978 4.120 0.082 -0.130 0.312 1072 V C -2.445 173.620 176.094 -0.047 0.000 1.072 1072 V CA -2.981 59.344 62.300 0.041 0.000 0.937 1072 V CB 3.605 35.487 31.823 0.099 0.000 1.013 1072 V HN 1.054 9.130 8.190 -0.013 0.107 0.430 1073 K N 5.523 125.915 120.400 -0.014 0.000 2.464 1073 K HA 0.613 5.035 4.320 -0.091 -0.157 0.252 1073 K C 0.560 177.136 176.600 -0.041 0.000 1.000 1073 K CA -2.852 53.407 56.287 -0.047 0.000 0.951 1073 K CB 1.251 33.730 32.500 -0.035 0.000 1.183 1073 K HN 0.900 9.041 8.250 0.053 0.141 0.445 1074 T N 6.373 120.849 114.554 -0.130 0.000 2.822 1074 T HA -0.134 4.307 4.350 -0.067 -0.131 0.288 1074 T C 0.647 175.356 174.700 0.015 0.000 0.991 1074 T CA 1.291 63.337 62.100 -0.091 0.000 1.176 1074 T CB -0.244 68.495 68.868 -0.214 0.000 0.951 1074 T HN 0.634 8.755 8.240 -0.198 0.000 0.526 1075 I N -1.413 119.176 120.570 0.032 0.000 4.018 1075 I HA 0.285 4.381 4.170 -0.124 0.000 0.337 1075 I C -1.046 174.845 176.117 -0.377 0.000 1.327 1075 I CA 0.031 61.239 61.300 -0.153 0.000 1.100 1075 I CB 0.838 38.723 38.000 -0.192 0.000 1.025 1075 I HN 0.651 8.814 8.210 0.102 0.108 0.396 1076 Y N -1.027 119.364 120.300 0.152 0.000 2.524 1076 Y HA 0.190 4.791 4.550 0.086 0.000 0.347 1076 Y C -1.472 174.676 175.900 0.413 0.000 1.005 1076 Y CA -1.852 56.350 58.100 0.170 0.000 1.025 1076 Y CB 3.753 42.147 38.460 -0.110 0.000 1.275 1076 Y HN -0.498 7.922 8.280 0.323 0.054 0.460 1077 D N 0.597 121.269 120.400 0.453 0.000 2.304 1077 D HA -0.151 4.775 4.640 0.324 -0.091 0.250 1077 D C -1.244 175.153 176.300 0.161 0.000 1.107 1077 D CA -0.161 54.011 54.000 0.286 0.000 0.885 1077 D CB 0.685 41.581 40.800 0.160 0.000 1.192 1077 D HN 0.137 8.740 8.370 0.389 0.000 0.436 1078 C N 3.476 122.561 119.300 -0.359 0.000 2.335 1078 C HA 0.168 4.427 4.460 -0.335 0.000 0.318 1078 C C -1.645 173.043 174.990 -0.504 0.000 1.150 1078 C CA -1.529 57.106 59.018 -0.638 0.000 1.466 1078 C CB 1.465 28.415 27.740 -1.318 0.000 2.024 1078 C HN 0.496 8.299 8.230 -0.530 0.108 0.429 1079 Q N 8.033 127.690 119.800 -0.239 0.000 2.472 1079 Q HA 0.067 4.315 4.340 -0.154 0.000 0.227 1079 Q C -1.184 174.742 176.000 -0.123 0.000 1.156 1079 Q CA -1.327 54.388 55.803 -0.147 0.000 0.924 1079 Q CB -0.084 28.615 28.738 -0.066 0.000 1.354 1079 Q HN 0.508 8.678 8.270 -0.166 0.000 0.525 1080 A N 6.298 129.040 122.820 -0.130 0.000 2.466 1080 A HA -0.129 4.157 4.320 -0.057 0.000 0.238 1080 A C -1.645 175.920 177.584 -0.031 0.000 1.074 1080 A CA 0.541 52.540 52.037 -0.064 0.000 0.774 1080 A CB 0.745 19.726 19.000 -0.032 0.000 1.015 1080 A HN 0.079 8.127 8.150 -0.170 0.000 0.498 1081 D N 0.706 121.097 120.400 -0.015 0.000 2.482 1081 D HA 0.051 4.684 4.640 -0.011 0.000 0.251 1081 D C 0.276 176.574 176.300 -0.004 0.000 1.073 1081 D CA 0.513 54.507 54.000 -0.010 0.000 0.892 1081 D CB 1.908 42.702 40.800 -0.010 0.000 1.202 1081 D HN 0.055 8.698 8.370 -0.008 -0.278 0.496 1082 N N 0.535 119.234 118.700 -0.002 0.000 2.508 1082 N HA 0.127 4.866 4.740 -0.002 0.000 0.285 1082 N C 0.681 176.200 175.510 0.016 0.000 1.144 1082 N CA 0.045 53.095 53.050 0.001 0.000 0.978 1082 N CB 1.296 39.776 38.487 -0.011 0.000 1.180 1082 N HN 0.249 9.077 8.380 -0.001 -0.449 0.484 1083 D N 1.327 121.738 120.400 0.017 0.000 2.347 1083 D HA -0.134 4.525 4.640 0.032 0.000 0.215 1083 D C 0.081 176.407 176.300 0.044 0.000 0.976 1083 D CA 2.461 56.479 54.000 0.029 0.000 0.884 1083 D CB 0.040 40.854 40.800 0.023 0.000 0.915 1083 D HN 0.407 8.783 8.370 0.010 0.000 0.526 1084 D N -2.325 118.098 120.400 0.038 0.000 2.234 1084 D HA -0.085 4.591 4.640 0.060 0.000 0.205 1084 D C 0.017 176.371 176.300 0.090 0.000 0.962 1084 D CA 1.813 55.844 54.000 0.051 0.000 0.855 1084 D CB 0.245 41.056 40.800 0.019 0.000 0.951 1084 D HN 0.215 8.548 8.370 0.022 0.050 0.500 1085 E N -1.113 119.138 120.200 0.086 0.000 2.349 1085 E HA 0.007 4.600 4.350 0.207 -0.119 0.265 1085 E C -0.325 176.366 176.600 0.150 0.000 1.064 1085 E CA -0.249 56.237 56.400 0.142 0.000 0.886 1085 E CB 1.087 30.850 29.700 0.104 0.000 1.036 1085 E HN -0.792 7.456 8.360 0.054 0.144 0.413 1086 L N 3.010 124.368 121.223 0.224 0.000 2.325 1086 L HA 0.287 4.730 4.340 0.173 0.000 0.279 1086 L C -0.890 176.035 176.870 0.092 0.000 1.054 1086 L CA -0.792 54.183 54.840 0.224 0.000 0.804 1086 L CB 2.224 44.508 42.059 0.375 0.000 1.200 1086 L HN 0.101 8.514 8.230 0.304 0.000 0.436 1087 T N 7.613 122.203 114.554 0.060 0.000 2.758 1087 T HA 0.513 4.907 4.350 -0.256 -0.197 0.285 1087 T C -1.207 173.514 174.700 0.035 0.000 0.981 1087 T CA -0.290 61.767 62.100 -0.073 0.000 0.965 1087 T CB 0.589 69.439 68.868 -0.029 0.000 0.927 1087 T HN -0.001 8.303 8.240 0.107 0.000 0.448 1088 F N 1.993 121.960 119.950 0.029 0.000 2.711 1088 F HA 0.502 5.039 4.527 0.017 0.000 0.313 1088 F C -3.023 172.804 175.800 0.047 0.000 1.141 1088 F CA -2.359 55.656 58.000 0.024 0.000 0.941 1088 F CB 2.210 41.209 39.000 0.000 0.000 1.349 1088 F HN 0.257 8.157 8.300 -0.668 0.000 0.464 1089 I N -4.442 116.340 120.570 0.354 0.000 3.170 1089 I HA 0.458 4.773 4.170 0.241 0.000 0.312 1089 I C -1.114 175.170 176.117 0.278 0.000 1.085 1089 I CA -3.053 58.402 61.300 0.259 0.000 0.999 1089 I CB 3.242 41.320 38.000 0.130 0.000 1.233 1089 I HN 0.020 8.426 8.210 0.327 0.000 0.467 1090 E N 1.961 122.276 120.200 0.191 0.000 2.498 1090 E HA -0.309 4.263 4.350 0.134 -0.141 0.252 1090 E C 0.093 176.726 176.600 0.054 0.000 1.025 1090 E CA 2.143 58.609 56.400 0.109 0.000 0.938 1090 E CB -1.336 28.388 29.700 0.039 0.000 0.947 1090 E HN 0.294 8.754 8.360 0.167 0.000 0.478 1091 G N 4.112 112.926 108.800 0.024 0.000 2.205 1091 G HA2 -0.367 3.577 3.960 -0.026 0.000 0.180 1091 G HA3 -0.367 3.593 3.960 0.001 0.000 0.180 1091 G C -0.350 174.540 174.900 -0.017 0.000 1.004 1091 G CA -0.238 44.859 45.100 -0.006 0.000 0.670 1091 G HN 0.683 8.886 8.290 0.022 0.101 0.496 1092 E N 1.656 121.845 120.200 -0.018 0.000 2.338 1092 E HA 0.192 4.527 4.350 -0.025 0.000 0.272 1092 E C -1.429 175.096 176.600 -0.125 0.000 1.029 1092 E CA -0.661 55.707 56.400 -0.052 0.000 0.872 1092 E CB 1.455 31.139 29.700 -0.027 0.000 1.015 1092 E HN -0.033 8.334 8.360 0.011 0.000 0.417 1093 V N 4.448 124.304 119.914 -0.097 0.000 2.465 1093 V HA 0.417 4.632 4.120 -0.119 -0.166 0.279 1093 V C -0.291 175.711 176.094 -0.154 0.000 1.045 1093 V CA 0.530 62.766 62.300 -0.107 0.000 0.938 1093 V CB 0.524 32.317 31.823 -0.051 0.000 0.986 1093 V HN 0.543 8.697 8.190 -0.060 0.000 0.467 1094 I N 7.048 127.480 120.570 -0.229 0.000 2.465 1094 I HA 0.535 4.737 4.170 -0.238 -0.175 0.291 1094 I C -1.056 174.932 176.117 -0.214 0.000 1.014 1094 I CA -1.353 59.751 61.300 -0.328 0.000 1.093 1094 I CB 3.343 40.877 38.000 -0.776 0.000 1.267 1094 I HN 0.964 9.050 8.210 -0.207 0.000 0.431 1095 I N 6.886 127.322 120.570 -0.223 0.000 2.312 1095 I HA 0.261 4.511 4.170 -0.093 -0.136 0.291 1095 I C -0.076 175.903 176.117 -0.231 0.000 1.031 1095 I CA -0.830 60.332 61.300 -0.230 0.000 1.293 1095 I CB 0.547 38.377 38.000 -0.283 0.000 1.403 1095 I HN 0.901 8.983 8.210 -0.213 0.000 0.484 1096 V N 8.879 128.806 119.914 0.021 0.000 2.450 1096 V HA -0.192 4.265 4.120 0.388 -0.105 0.281 1096 V C 0.202 176.289 176.094 -0.011 0.000 1.019 1096 V CA 1.423 63.824 62.300 0.170 0.000 1.062 1096 V CB -0.680 31.285 31.823 0.235 0.000 0.979 1096 V HN 0.883 9.005 8.190 0.052 0.099 0.477 1097 T N 4.629 119.184 114.554 0.001 0.000 2.985 1097 T HA 0.256 4.576 4.350 -0.050 0.000 0.254 1097 T C 0.151 174.836 174.700 -0.025 0.000 1.021 1097 T CA -0.893 61.189 62.100 -0.029 0.000 0.957 1097 T CB 0.980 69.844 68.868 -0.008 0.000 1.047 1097 T HN 0.803 8.994 8.240 0.106 0.112 0.511 1098 G N 0.860 109.640 108.800 -0.033 0.000 2.550 1098 G HA2 0.111 3.999 3.960 -0.120 0.000 0.293 1098 G HA3 0.111 4.054 3.960 -0.029 0.000 0.293 1098 G C -3.003 171.794 174.900 -0.171 0.000 1.402 1098 G CA 0.384 45.433 45.100 -0.084 0.000 0.784 1098 G HN -0.290 7.936 8.290 0.015 0.072 0.482 1099 E N -0.633 119.456 120.200 -0.186 0.000 2.292 1099 E HA 0.192 4.418 4.350 -0.206 0.000 0.272 1099 E C -1.194 175.397 176.600 -0.014 0.000 0.881 1099 E CA -0.829 55.440 56.400 -0.218 0.000 0.754 1099 E CB 3.140 32.573 29.700 -0.445 0.000 1.201 1099 E HN 0.173 8.454 8.360 -0.132 0.000 0.425 1100 E N 3.330 123.603 120.200 0.121 0.000 2.279 1100 E HA 0.294 4.681 4.350 0.061 0.000 0.199 1100 E C -0.672 176.022 176.600 0.155 0.000 0.893 1100 E CA 0.765 57.236 56.400 0.119 0.000 0.978 1100 E CB 2.047 31.824 29.700 0.128 0.000 0.964 1100 E HN 0.253 8.755 8.360 0.237 0.000 0.486 1101 D N -3.020 117.546 120.400 0.278 0.000 2.744 1101 D HA 0.242 4.996 4.640 0.189 0.000 0.304 1101 D C 0.669 177.166 176.300 0.327 0.000 1.179 1101 D CA -0.821 53.340 54.000 0.268 0.000 1.024 1101 D CB 1.795 42.771 40.800 0.292 0.000 1.453 1101 D HN -0.215 8.270 8.370 0.383 0.114 0.529 1102 Q N -1.378 118.558 119.800 0.227 0.000 2.167 1102 Q HA -0.183 4.329 4.340 0.287 0.000 0.202 1102 Q C 0.252 176.223 176.000 -0.049 0.000 0.970 1102 Q CA 2.366 58.267 55.803 0.163 0.000 0.855 1102 Q CB 0.013 28.810 28.738 0.098 0.000 0.911 1102 Q HN 0.405 8.792 8.270 0.196 0.000 0.438 1103 E N -3.182 116.986 120.200 -0.054 0.000 2.498 1103 E HA 0.182 4.259 4.350 -0.455 0.000 0.203 1103 E C -1.731 174.443 176.600 -0.711 0.000 1.013 1103 E CA -0.591 55.581 56.400 -0.380 0.000 0.927 1103 E CB 0.786 30.296 29.700 -0.317 0.000 1.012 1103 E HN -0.498 8.177 8.360 0.148 -0.225 0.482 1104 W N 0.409 121.610 121.300 -0.164 0.000 2.591 1104 W HA 0.231 4.935 4.660 -0.226 -0.180 0.311 1104 W C -1.762 174.772 176.519 0.025 0.000 1.003 1104 W CA -0.887 56.382 57.345 -0.127 0.000 1.332 1104 W CB 1.827 31.260 29.460 -0.046 0.000 1.272 1104 W HN -0.636 7.403 8.180 0.102 0.202 0.412 1105 W N 1.241 122.295 121.300 -0.408 0.000 2.671 1105 W HA 0.362 4.892 4.660 -0.217 0.000 0.360 1105 W C -1.738 174.464 176.519 -0.528 0.000 1.128 1105 W CA -2.375 54.670 57.345 -0.500 0.000 1.184 1105 W CB 3.446 32.519 29.460 -0.645 0.000 1.415 1105 W HN 0.769 8.629 8.180 -0.533 0.000 0.604 1106 I N -1.008 119.593 120.570 0.052 0.000 2.404 1106 I HA 0.915 5.515 4.170 0.300 -0.249 0.293 1106 I C -0.499 175.881 176.117 0.438 0.000 0.992 1106 I CA -1.491 59.946 61.300 0.229 0.000 1.149 1106 I CB 2.477 40.564 38.000 0.144 0.000 1.315 1106 I HN 0.769 8.886 8.210 0.055 0.126 0.446 1107 G N 3.998 113.164 108.800 0.610 0.000 2.489 1107 G HA2 0.612 4.701 3.960 0.120 0.000 0.305 1107 G HA3 0.612 4.889 3.960 0.421 -0.065 0.305 1107 G C -3.131 171.859 174.900 0.150 0.000 1.311 1107 G CA 0.657 45.956 45.100 0.330 0.000 0.813 1107 G HN 0.587 9.240 8.290 0.604 0.000 0.480 1108 H N -3.703 115.386 119.070 0.032 0.000 2.821 1108 H HA 0.890 5.620 4.556 0.014 -0.166 0.373 1108 H C -0.991 174.284 175.328 -0.089 0.000 1.165 1108 H CA -3.002 53.040 56.048 -0.009 0.000 1.154 1108 H CB 3.417 33.193 29.762 0.024 0.000 1.765 1108 H HN 0.320 8.356 8.280 -0.406 0.000 0.549 1109 I N 1.458 122.107 120.570 0.132 0.000 2.587 1109 I HA -0.057 4.259 4.170 -0.044 -0.172 0.284 1109 I C 0.337 176.529 176.117 0.125 0.000 1.134 1109 I CA -0.824 60.508 61.300 0.053 0.000 1.410 1109 I CB -1.805 36.215 38.000 0.034 0.000 1.392 1109 I HN 0.760 8.940 8.210 0.130 0.108 0.545 1110 E N 8.675 128.934 120.200 0.099 0.000 2.366 1110 E HA -0.182 4.263 4.350 0.157 0.000 0.266 1110 E C 0.455 177.072 176.600 0.027 0.000 1.015 1110 E CA 1.306 57.762 56.400 0.093 0.000 0.906 1110 E CB 0.551 30.285 29.700 0.057 0.000 0.979 1110 E HN 0.384 8.635 8.360 0.025 0.124 0.443 1111 G N 4.799 113.602 108.800 0.005 0.000 2.213 1111 G HA2 -0.299 3.653 3.960 -0.013 0.000 0.236 1111 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.236 1111 G C -0.923 173.965 174.900 -0.019 0.000 0.991 1111 G CA 0.041 45.135 45.100 -0.009 0.000 0.629 1111 G HN 0.353 8.642 8.290 -0.002 0.000 0.517 1112 Q N -0.202 119.583 119.800 -0.024 0.000 3.761 1112 Q HA 0.432 4.750 4.340 -0.037 0.000 0.206 1112 Q C -2.426 173.545 176.000 -0.047 0.000 0.900 1112 Q CA -2.913 52.873 55.803 -0.028 0.000 0.737 1112 Q CB 0.980 29.718 28.738 -0.001 0.000 1.454 1112 Q HN -0.466 7.597 8.270 -0.013 0.200 0.448 1113 P HA 0.036 4.357 4.420 -0.310 -0.087 0.242 1113 P C 0.048 177.294 177.300 -0.089 0.000 1.197 1113 P CA 0.832 63.781 63.100 -0.253 0.000 0.765 1113 P CB 0.257 31.698 31.700 -0.431 0.000 0.936 1114 E N -2.644 117.534 120.200 -0.036 0.000 2.435 1114 E HA -0.111 4.242 4.350 0.004 0.000 0.195 1114 E C 0.088 176.710 176.600 0.037 0.000 1.029 1114 E CA 0.587 56.988 56.400 0.003 0.000 0.865 1114 E CB -0.643 29.057 29.700 -0.000 0.000 0.833 1114 E HN 0.405 8.656 8.360 -0.041 0.084 0.510 1115 R N 0.524 121.053 120.500 0.048 0.000 2.408 1115 R HA -0.041 4.345 4.340 0.077 0.000 0.308 1115 R C -1.723 174.649 176.300 0.119 0.000 1.210 1115 R CA 0.003 56.151 56.100 0.079 0.000 1.115 1115 R CB -0.851 29.495 30.300 0.076 0.000 1.127 1115 R HN -0.282 7.860 8.270 0.029 0.145 0.523 1116 K N 1.362 121.843 120.400 0.136 0.000 2.533 1116 K HA 0.865 5.399 4.320 0.193 -0.098 0.272 1116 K C -1.342 175.372 176.600 0.190 0.000 0.985 1116 K CA -1.753 54.644 56.287 0.183 0.000 0.876 1116 K CB 4.220 36.848 32.500 0.212 0.000 1.452 1116 K HN -0.470 7.848 8.250 0.114 0.000 0.439 1117 G N -1.535 107.414 108.800 0.249 0.000 2.439 1117 G HA2 0.078 4.153 3.960 0.191 0.000 0.186 1117 G HA3 0.078 4.294 3.960 0.214 -0.128 0.186 1117 G C -2.636 172.472 174.900 0.348 0.000 1.260 1117 G CA 0.472 45.718 45.100 0.243 0.000 1.020 1117 G HN 0.334 8.800 8.290 0.294 0.000 0.470 1118 V N -1.857 118.253 119.914 0.326 0.000 2.567 1118 V HA 1.069 5.601 4.120 0.322 -0.219 0.289 1118 V C -1.574 174.847 176.094 0.544 0.000 1.049 1118 V CA -2.302 60.226 62.300 0.381 0.000 0.969 1118 V CB 1.150 33.166 31.823 0.322 0.000 0.995 1118 V HN -0.046 8.299 8.190 0.257 0.000 0.471 1119 F N -0.732 119.417 119.950 0.332 0.000 2.591 1119 F HA 0.641 5.314 4.527 0.244 0.000 0.309 1119 F C -3.006 172.727 175.800 -0.112 0.000 1.098 1119 F CA -3.552 54.579 58.000 0.219 0.000 0.937 1119 F CB 2.075 41.248 39.000 0.288 0.000 1.250 1119 F HN 0.851 9.115 8.300 -0.060 0.000 0.447 1120 P HA 0.436 4.375 4.420 -1.386 -0.351 0.271 1120 P C 0.604 177.699 177.300 -0.342 0.000 1.226 1120 P CA -1.082 61.513 63.100 -0.842 0.000 0.765 1120 P CB 0.351 31.439 31.700 -1.020 0.000 0.835 1121 V N 4.672 124.253 119.914 -0.556 0.000 2.667 1121 V HA -0.324 3.530 4.120 -0.442 0.000 0.252 1121 V C 1.255 177.198 176.094 -0.251 0.000 1.065 1121 V CA 3.097 65.075 62.300 -0.536 0.000 1.083 1121 V CB -0.771 30.451 31.823 -1.002 0.000 0.692 1121 V HN 0.655 8.244 8.190 -0.754 0.149 0.468 1122 S N -1.514 114.096 115.700 -0.149 0.000 2.607 1122 S HA -0.228 4.168 4.470 -0.122 0.000 0.224 1122 S C -0.337 174.300 174.600 0.060 0.000 0.969 1122 S CA 1.970 60.134 58.200 -0.059 0.000 0.927 1122 S CB -0.942 62.208 63.200 -0.084 0.000 0.772 1122 S HN 0.132 8.281 8.310 -0.228 0.025 0.533 1123 F N -2.105 117.830 119.950 -0.024 0.000 2.682 1123 F HA 0.221 4.972 4.527 0.375 0.000 0.308 1123 F C -1.403 174.510 175.800 0.188 0.000 1.093 1123 F CA -0.227 57.898 58.000 0.208 0.000 1.244 1123 F CB 2.145 41.307 39.000 0.270 0.000 1.052 1123 F HN -0.672 7.601 8.300 0.301 0.207 0.573 1124 V N -7.627 112.397 119.914 0.183 0.000 2.960 1124 V HA 0.401 4.559 4.120 0.063 0.000 0.315 1124 V C -1.960 174.152 176.094 0.031 0.000 1.087 1124 V CA -3.034 59.307 62.300 0.068 0.000 0.982 1124 V CB 2.899 34.737 31.823 0.024 0.000 1.039 1124 V HN -0.653 7.445 8.190 0.115 0.161 0.437 1125 H N 3.733 122.786 119.070 -0.029 0.000 2.623 1125 H HA 0.298 4.840 4.556 -0.024 0.000 0.299 1125 H C -0.493 174.829 175.328 -0.011 0.000 1.052 1125 H CA -1.617 54.415 56.048 -0.027 0.000 1.231 1125 H CB 1.339 31.076 29.762 -0.042 0.000 1.389 1125 H HN 0.470 8.662 8.280 0.114 0.157 0.469 1126 I N 6.762 127.417 120.570 0.141 0.000 2.496 1126 I HA -0.125 4.251 4.170 0.143 -0.121 0.285 1126 I C -0.487 175.728 176.117 0.163 0.000 1.080 1126 I CA 0.690 62.077 61.300 0.145 0.000 1.404 1126 I CB 0.288 38.368 38.000 0.133 0.000 1.403 1126 I HN 0.435 8.659 8.210 0.024 0.000 0.539 1127 L N 4.513 125.809 121.223 0.121 0.000 2.313 1127 L HA 0.551 4.945 4.340 0.091 0.000 0.283 1127 L C 0.547 177.465 176.870 0.079 0.000 1.013 1127 L CA -1.602 53.289 54.840 0.085 0.000 0.816 1127 L CB 0.922 43.008 42.059 0.045 0.000 1.236 1127 L HN 0.897 9.086 8.230 0.116 0.110 0.419 1128 S N 1.886 117.627 115.700 0.068 0.000 3.122 1128 S HA -0.058 4.451 4.470 0.065 0.000 0.249 1128 S C -0.409 174.214 174.600 0.037 0.000 1.334 1128 S CA -0.614 57.619 58.200 0.056 0.000 1.251 1128 S CB -1.237 61.993 63.200 0.051 0.000 1.034 1128 S HN 0.441 8.791 8.310 0.066 0.000 0.478 1129 D N 0.000 120.421 120.400 0.035 0.000 6.856 1129 D HA 0.000 4.651 4.640 0.019 0.000 0.175 1129 D CA 0.000 54.014 54.000 0.023 0.000 0.868 1129 D CB 0.000 40.811 40.800 0.019 0.000 0.688 1129 D HN 0.000 8.272 8.370 0.044 0.125 0.683