data_17484 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR Structure of Homeobox domain of Homeobox protein Nkx-3.1 from homo sapiens, Northeast Structural Genomics Consortium Target HR6470A ; _BMRB_accession_number 17484 _BMRB_flat_file_name bmr17484.str _Entry_type original _Submission_date 2011-02-22 _Accession_date 2011-02-22 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu Gaohua . . 2 Xiao Rong . . 3 Lee Hsiau-Wei . . 4 Hamilton Keith . . 5 Ciccosanti Collen . . 6 Wang Huang B. . 7 Acton Thomas B. . 8 Everett John K. . 9 Huang Yuanpeng J. . 10 Montelione Gaetano T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 residual_dipolar_couplings 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 456 "13C chemical shifts" 285 "15N chemical shifts" 65 "residual dipolar couplings" 91 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-06-05 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution NMR Structure of Homeobox domain of Homeobox protein Nkx-3.1 from homo sapiens, Northeast Structural Genomics Consortium Target HR6470A' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu Gaohua . . 2 Xiao Rong . . 3 Hamilton Keith . . 4 Ciccosanti Collen . . 5 Wang Huang B. . 6 Acton Thomas B. . 7 Everett John K. . 8 Huang Yuanpeng J. . 9 Montelione Gaetano T. . stop_ _Journal_abbreviation 'To be published' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name HR6470A _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label HR6470A $HR6470A stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_HR6470A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HR6470A _Molecular_mass 8370.702 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 69 _Mol_residue_sequence ; MGHHHHHHSHMSHTQVIELE RKFSHQKYLSAPERAHLAKN LKLTETQVKIWFQNRRYKTK RKQLSSELG ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 HIS 4 HIS 5 HIS 6 HIS 7 HIS 8 HIS 9 SER 10 HIS 11 MET 12 SER 13 HIS 14 THR 15 GLN 16 VAL 17 ILE 18 GLU 19 LEU 20 GLU 21 ARG 22 LYS 23 PHE 24 SER 25 HIS 26 GLN 27 LYS 28 TYR 29 LEU 30 SER 31 ALA 32 PRO 33 GLU 34 ARG 35 ALA 36 HIS 37 LEU 38 ALA 39 LYS 40 ASN 41 LEU 42 LYS 43 LEU 44 THR 45 GLU 46 THR 47 GLN 48 VAL 49 LYS 50 ILE 51 TRP 52 PHE 53 GLN 54 ASN 55 ARG 56 ARG 57 TYR 58 LYS 59 THR 60 LYS 61 ARG 62 LYS 63 GLN 64 LEU 65 SER 66 SER 67 GLU 68 LEU 69 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2012-06-09 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2L9R "Solution Nmr Structure Of Homeobox Domain Of Homeobox Protein Nkx-3.1 From Homo Sapiens, Northeast Structural Genomics Consorti" 100.00 69 100.00 100.00 1.31e-41 GB EHH64050 "Homeobox protein NK-3-like protein A, partial [Macaca fascicularis]" 85.51 152 98.31 98.31 1.10e-32 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $HR6470A Human 9606 Eukaryota Metazoa Homo sapiens ; Homeobox protein Nkx-3.1 Q99801 (NKX31_HUMAN) ; stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $HR6470A 'recombinant technology' . Escherichia coli . 'pET 14-15C' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_NC _Saveframe_category sample _Sample_type solution _Details '0.69 mM [U-100% 13C; U-100% 15N] HR6470A, 90% H2O/10% D2O; NMR buffer 6.5 -- 0.02% NaN3, 10mM DTT, 5mM CaCL2, 100mM NaCL, 1x Proteinase Inhibitors, 20mM MES pH 6.5, 10% D2O, 50uM DSS' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HR6470A 0.69 mM '[U-100% 13C; U-100% 15N]' NaN3 0.02 % 'natural abundance' DTT 10 mM 'natural abundance' CaCl2 5 mM 'natural abundance' MES 20 mM 'natural abundance' NaCl 100 mM 'natural abundance' DSS 50 uM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_NC5 _Saveframe_category sample _Sample_type solution _Details '0.65 mM [U-5% 13C; U-100% 15N] HR6470A, 90% H2O/10% D2O; NMR buffer 6.5 -- 0.02% NaN3, 10mM DTT, 5mM CaCL2, 100mM NaCL, 1x Proteinase Inhibitors, 20mM MES pH 6.5, 10% D2O, 50uM DSS' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HR6470A 0.65 mM '[U-5% 13C; U-100% 15N]' NaN3 0.02 % 'natural abundance' DTT 10 mM 'natural abundance' CaCl2 5 mM 'natural abundance' MES 20 mM 'natural abundance' NaCl 100 mM 'natural abundance' DSS 50 uM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure solution' 'geometry optimization' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure solution' 'geometry optimization' stop_ _Details . save_ save_AutoStructure _Saveframe_category software _Name AutoStructure _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Huang, Tejero, Powers and Montelione' . . stop_ loop_ _Task 'data analysis' refinement stop_ _Details . save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'data analysis' 'chemical shift assignment' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'data analysis' 'peak picking' 'chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_TALOS+ _Saveframe_category software _Name TALOS+ _Version . loop_ _Vendor _Address _Electronic_address 'Shen, Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_NC save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_NC5 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_NC save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_NC save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_NC save_ save_3D_1H-13C_arom_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C arom NOESY' _Sample_label $sample_NC save_ save_3D_simutaneous_13C-aromatic,13C-aliphatic,15N_edited_1H-1H_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY' _Sample_label $sample_NC save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 $citations $citations DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 $citations $citations DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 $citations $citations stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCACB' '3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY' stop_ loop_ _Sample_label $sample_NC stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name HR6470A _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 10 10 HIS HA H 4.687 0.020 1 2 10 10 HIS HB2 H 3.201 0.020 2 3 10 10 HIS HB3 H 3.106 0.020 2 4 10 10 HIS HD2 H 7.067 0.020 1 5 10 10 HIS C C 175.190 0.400 1 6 10 10 HIS CA C 56.002 0.400 1 7 10 10 HIS CB C 30.634 0.400 1 8 10 10 HIS CD2 C 119.578 0.400 1 9 11 11 MET H H 8.234 0.020 1 10 11 11 MET HA H 4.659 0.020 1 11 11 11 MET HB2 H 1.996 0.020 2 12 11 11 MET HB3 H 1.835 0.020 2 13 11 11 MET HG2 H 2.386 0.020 2 14 11 11 MET HG3 H 2.484 0.020 2 15 11 11 MET C C 175.775 0.400 1 16 11 11 MET CA C 55.347 0.400 1 17 11 11 MET CB C 34.981 0.400 1 18 11 11 MET CG C 32.805 0.400 1 19 11 11 MET N N 121.293 0.400 1 20 12 12 SER H H 9.360 0.020 1 21 12 12 SER HA H 4.586 0.020 1 22 12 12 SER HB2 H 4.374 0.020 2 23 12 12 SER HB3 H 3.948 0.020 2 24 12 12 SER CA C 56.516 0.400 1 25 12 12 SER CB C 65.530 0.400 1 26 12 12 SER N N 119.618 0.400 1 27 13 13 HIS HA H 4.375 0.020 1 28 13 13 HIS HB2 H 3.212 0.020 2 29 13 13 HIS HB3 H 3.272 0.020 2 30 13 13 HIS HD2 H 7.121 0.020 1 31 13 13 HIS C C 176.950 0.400 1 32 13 13 HIS CA C 59.745 0.400 1 33 13 13 HIS CB C 29.607 0.400 1 34 13 13 HIS CD2 C 119.520 0.400 1 35 14 14 THR H H 7.917 0.020 1 36 14 14 THR HA H 3.812 0.020 1 37 14 14 THR HB H 4.045 0.020 1 38 14 14 THR HG2 H 1.208 0.020 1 39 14 14 THR HG2 H 1.208 0.020 1 40 14 14 THR HG2 H 1.208 0.020 1 41 14 14 THR C C 176.087 0.400 1 42 14 14 THR CA C 65.624 0.400 1 43 14 14 THR CB C 68.516 0.400 1 44 14 14 THR CG2 C 21.815 0.400 1 45 14 14 THR N N 111.332 0.400 1 46 15 15 GLN H H 7.507 0.020 1 47 15 15 GLN HA H 3.793 0.020 1 48 15 15 GLN HB2 H 2.504 0.020 2 49 15 15 GLN HB3 H 1.633 0.020 2 50 15 15 GLN HG2 H 2.298 0.020 2 51 15 15 GLN HG3 H 2.485 0.020 2 52 15 15 GLN HE21 H 7.795 0.020 2 53 15 15 GLN HE22 H 6.693 0.020 2 54 15 15 GLN C C 176.854 0.400 1 55 15 15 GLN CA C 59.351 0.400 1 56 15 15 GLN CB C 28.067 0.400 1 57 15 15 GLN CG C 35.208 0.400 1 58 15 15 GLN N N 120.358 0.400 1 59 15 15 GLN NE2 N 112.243 0.400 1 60 16 16 VAL H H 7.825 0.020 1 61 16 16 VAL HA H 3.225 0.020 1 62 16 16 VAL HB H 2.074 0.020 1 63 16 16 VAL HG1 H 1.034 0.020 2 64 16 16 VAL HG1 H 1.034 0.020 2 65 16 16 VAL HG1 H 1.034 0.020 2 66 16 16 VAL HG2 H 1.014 0.020 2 67 16 16 VAL HG2 H 1.014 0.020 2 68 16 16 VAL HG2 H 1.014 0.020 2 69 16 16 VAL C C 177.405 0.400 1 70 16 16 VAL CA C 67.297 0.400 1 71 16 16 VAL CB C 31.488 0.400 1 72 16 16 VAL CG1 C 21.875 0.400 1 73 16 16 VAL CG2 C 23.283 0.400 1 74 16 16 VAL N N 117.358 0.400 1 75 17 17 ILE H H 8.010 0.020 1 76 17 17 ILE HA H 3.685 0.020 1 77 17 17 ILE HB H 1.838 0.020 1 78 17 17 ILE HG12 H 1.083 0.020 2 79 17 17 ILE HG13 H 1.376 0.020 2 80 17 17 ILE HG2 H 0.806 0.020 1 81 17 17 ILE HG2 H 0.806 0.020 1 82 17 17 ILE HG2 H 0.806 0.020 1 83 17 17 ILE HD1 H 0.700 0.020 1 84 17 17 ILE HD1 H 0.700 0.020 1 85 17 17 ILE HD1 H 0.700 0.020 1 86 17 17 ILE C C 179.130 0.400 1 87 17 17 ILE CA C 64.320 0.400 1 88 17 17 ILE CB C 37.267 0.400 1 89 17 17 ILE CG1 C 28.437 0.400 1 90 17 17 ILE CG2 C 17.207 0.400 1 91 17 17 ILE CD1 C 12.317 0.400 1 92 17 17 ILE N N 118.342 0.400 1 93 18 18 GLU H H 7.552 0.020 1 94 18 18 GLU HA H 4.194 0.020 1 95 18 18 GLU HB2 H 1.995 0.020 1 96 18 18 GLU HB3 H 1.995 0.020 1 97 18 18 GLU HG2 H 2.276 0.020 2 98 18 18 GLU HG3 H 2.407 0.020 2 99 18 18 GLU C C 179.730 0.400 1 100 18 18 GLU CA C 58.414 0.400 1 101 18 18 GLU CB C 29.574 0.400 1 102 18 18 GLU CG C 35.247 0.400 1 103 18 18 GLU N N 119.233 0.400 1 104 19 19 LEU H H 7.984 0.020 1 105 19 19 LEU HA H 3.640 0.020 1 106 19 19 LEU HB2 H 0.709 0.020 2 107 19 19 LEU HB3 H -0.755 0.020 2 108 19 19 LEU HG H 1.241 0.020 1 109 19 19 LEU HD1 H -0.280 0.020 2 110 19 19 LEU HD1 H -0.280 0.020 2 111 19 19 LEU HD1 H -0.280 0.020 2 112 19 19 LEU HD2 H 0.534 0.020 2 113 19 19 LEU HD2 H 0.534 0.020 2 114 19 19 LEU HD2 H 0.534 0.020 2 115 19 19 LEU C C 177.812 0.400 1 116 19 19 LEU CA C 58.536 0.400 1 117 19 19 LEU CB C 37.720 0.400 1 118 19 19 LEU CG C 25.696 0.400 1 119 19 19 LEU CD1 C 24.602 0.400 1 120 19 19 LEU CD2 C 23.510 0.400 1 121 19 19 LEU N N 124.248 0.400 1 122 20 20 GLU H H 8.409 0.020 1 123 20 20 GLU HA H 4.221 0.020 1 124 20 20 GLU HB2 H 2.164 0.020 2 125 20 20 GLU HB3 H 2.040 0.020 2 126 20 20 GLU HG2 H 2.463 0.020 2 127 20 20 GLU HG3 H 2.423 0.020 2 128 20 20 GLU C C 179.873 0.400 1 129 20 20 GLU CA C 59.068 0.400 1 130 20 20 GLU CB C 28.888 0.400 1 131 20 20 GLU CG C 35.401 0.400 1 132 20 20 GLU N N 118.680 0.400 1 133 21 21 ARG H H 8.311 0.020 1 134 21 21 ARG HA H 4.071 0.020 1 135 21 21 ARG HB2 H 1.966 0.020 2 136 21 21 ARG HB3 H 1.969 0.020 2 137 21 21 ARG HG2 H 1.859 0.020 2 138 21 21 ARG HG3 H 1.604 0.020 2 139 21 21 ARG HD2 H 3.200 0.020 2 140 21 21 ARG HD3 H 3.234 0.020 2 141 21 21 ARG C C 179.754 0.400 1 142 21 21 ARG CA C 59.555 0.400 1 143 21 21 ARG CB C 30.194 0.400 1 144 21 21 ARG CG C 27.310 0.400 1 145 21 21 ARG CD C 43.431 0.400 1 146 21 21 ARG N N 121.061 0.400 1 147 22 22 LYS H H 8.030 0.020 1 148 22 22 LYS HA H 4.351 0.020 1 149 22 22 LYS HB2 H 2.056 0.020 2 150 22 22 LYS HB3 H 2.380 0.020 2 151 22 22 LYS HG2 H 1.714 0.020 2 152 22 22 LYS HG3 H 1.678 0.020 2 153 22 22 LYS HD2 H 1.819 0.020 2 154 22 22 LYS HD3 H 1.960 0.020 2 155 22 22 LYS HE2 H 2.802 0.020 2 156 22 22 LYS HE3 H 2.950 0.020 2 157 22 22 LYS C C 178.052 0.400 1 158 22 22 LYS CA C 57.923 0.400 1 159 22 22 LYS CB C 30.619 0.400 1 160 22 22 LYS CG C 24.774 0.400 1 161 22 22 LYS CD C 27.946 0.400 1 162 22 22 LYS CE C 42.078 0.400 1 163 22 22 LYS N N 120.920 0.400 1 164 23 23 PHE H H 8.995 0.020 1 165 23 23 PHE HA H 4.757 0.020 1 166 23 23 PHE HB2 H 3.154 0.020 2 167 23 23 PHE HB3 H 3.079 0.020 2 168 23 23 PHE HD1 H 7.059 0.020 1 169 23 23 PHE HD2 H 7.059 0.020 1 170 23 23 PHE HE1 H 7.174 0.020 1 171 23 23 PHE HE2 H 7.174 0.020 1 172 23 23 PHE HZ H 6.946 0.020 1 173 23 23 PHE C C 176.255 0.400 1 174 23 23 PHE CA C 60.132 0.400 1 175 23 23 PHE CB C 39.316 0.400 1 176 23 23 PHE CD1 C 132.367 0.400 1 177 23 23 PHE CD2 C 132.511 0.400 1 178 23 23 PHE CE1 C 130.753 0.400 1 179 23 23 PHE CE2 C 130.600 0.400 1 180 23 23 PHE CZ C 128.825 0.400 1 181 23 23 PHE N N 121.576 0.400 1 182 24 24 SER H H 8.128 0.020 1 183 24 24 SER HA H 4.078 0.020 1 184 24 24 SER HB2 H 3.969 0.020 2 185 24 24 SER HB3 H 3.971 0.020 2 186 24 24 SER C C 174.530 0.400 1 187 24 24 SER CA C 61.105 0.400 1 188 24 24 SER CB C 63.026 0.400 1 189 24 24 SER N N 111.736 0.400 1 190 25 25 HIS H H 7.635 0.020 1 191 25 25 HIS HA H 4.699 0.020 1 192 25 25 HIS HB2 H 3.371 0.020 2 193 25 25 HIS HB3 H 3.307 0.020 2 194 25 25 HIS HD2 H 7.306 0.020 1 195 25 25 HIS C C 174.865 0.400 1 196 25 25 HIS CA C 56.948 0.400 1 197 25 25 HIS CB C 31.203 0.400 1 198 25 25 HIS CD2 C 120.871 0.400 1 199 25 25 HIS N N 118.436 0.400 1 200 26 26 GLN H H 8.506 0.020 1 201 26 26 GLN HA H 4.486 0.020 1 202 26 26 GLN HB2 H 2.022 0.020 1 203 26 26 GLN HB3 H 2.022 0.020 1 204 26 26 GLN HG2 H 2.288 0.020 1 205 26 26 GLN HG3 H 2.289 0.020 1 206 26 26 GLN HE21 H 7.402 0.020 2 207 26 26 GLN HE22 H 7.645 0.020 2 208 26 26 GLN C C 171.797 0.400 1 209 26 26 GLN CA C 55.435 0.400 1 210 26 26 GLN CB C 31.797 0.400 1 211 26 26 GLN CG C 34.105 0.400 1 212 26 26 GLN N N 121.108 0.400 1 213 26 26 GLN NE2 N 113.367 0.400 1 214 27 27 LYS H H 8.121 0.020 1 215 27 27 LYS HA H 3.902 0.020 1 216 27 27 LYS HB2 H 1.418 0.020 2 217 27 27 LYS HB3 H 1.560 0.020 2 218 27 27 LYS HG2 H 0.632 0.020 2 219 27 27 LYS HG3 H 1.156 0.020 2 220 27 27 LYS HD2 H 1.231 0.020 2 221 27 27 LYS HD3 H 1.334 0.020 2 222 27 27 LYS HE2 H 2.836 0.020 2 223 27 27 LYS HE3 H 2.763 0.020 2 224 27 27 LYS C C 174.625 0.400 1 225 27 27 LYS CA C 56.759 0.400 1 226 27 27 LYS CB C 32.954 0.400 1 227 27 27 LYS CG C 24.910 0.400 1 228 27 27 LYS CD C 28.522 0.400 1 229 27 27 LYS CE C 42.400 0.400 1 230 27 27 LYS N N 119.983 0.400 1 231 28 28 TYR H H 7.503 0.020 1 232 28 28 TYR HA H 4.719 0.020 1 233 28 28 TYR HB2 H 2.946 0.020 2 234 28 28 TYR HB3 H 2.717 0.020 2 235 28 28 TYR HD1 H 7.127 0.020 1 236 28 28 TYR HD2 H 7.127 0.020 1 237 28 28 TYR HE1 H 6.789 0.020 1 238 28 28 TYR HE2 H 6.789 0.020 1 239 28 28 TYR C C 174.529 0.400 1 240 28 28 TYR CA C 56.378 0.400 1 241 28 28 TYR CB C 41.184 0.400 1 242 28 28 TYR CD1 C 133.552 0.400 1 243 28 28 TYR CD2 C 133.605 0.400 1 244 28 28 TYR CE1 C 117.713 0.400 1 245 28 28 TYR CE2 C 117.910 0.400 1 246 28 28 TYR N N 113.084 0.400 1 247 29 29 LEU H H 8.503 0.020 1 248 29 29 LEU HA H 4.584 0.020 1 249 29 29 LEU HB2 H 1.243 0.020 2 250 29 29 LEU HB3 H 1.461 0.020 2 251 29 29 LEU HG H 0.741 0.020 1 252 29 29 LEU HD1 H 0.148 0.020 2 253 29 29 LEU HD1 H 0.148 0.020 2 254 29 29 LEU HD1 H 0.148 0.020 2 255 29 29 LEU HD2 H 0.461 0.020 2 256 29 29 LEU HD2 H 0.461 0.020 2 257 29 29 LEU HD2 H 0.461 0.020 2 258 29 29 LEU C C 176.710 0.400 1 259 29 29 LEU CA C 53.057 0.400 1 260 29 29 LEU CB C 44.306 0.400 1 261 29 29 LEU CG C 26.770 0.400 1 262 29 29 LEU CD1 C 26.449 0.400 1 263 29 29 LEU CD2 C 23.312 0.400 1 264 29 29 LEU N N 122.842 0.400 1 265 30 30 SER H H 8.979 0.020 1 266 30 30 SER HA H 4.554 0.020 1 267 30 30 SER HB2 H 4.010 0.020 2 268 30 30 SER HB3 H 4.224 0.020 2 269 30 30 SER C C 174.313 0.400 1 270 30 30 SER CA C 56.863 0.400 1 271 30 30 SER CB C 64.903 0.400 1 272 30 30 SER N N 118.858 0.400 1 273 31 31 ALA H H 9.180 0.020 1 274 31 31 ALA HA H 4.211 0.020 1 275 31 31 ALA HB H 1.558 0.020 1 276 31 31 ALA HB H 1.558 0.020 1 277 31 31 ALA HB H 1.558 0.020 1 278 31 31 ALA CA C 57.187 0.400 1 279 31 31 ALA CB C 15.325 0.400 1 280 31 31 ALA N N 123.123 0.400 1 281 32 32 PRO HA H 4.381 0.020 1 282 32 32 PRO HB2 H 1.796 0.020 2 283 32 32 PRO HB3 H 2.308 0.020 2 284 32 32 PRO HG2 H 1.981 0.020 2 285 32 32 PRO HG3 H 2.098 0.020 2 286 32 32 PRO HD2 H 3.912 0.020 2 287 32 32 PRO HD3 H 3.799 0.020 2 288 32 32 PRO C C 179.873 0.400 1 289 32 32 PRO CA C 65.822 0.400 1 290 32 32 PRO CB C 30.877 0.400 1 291 32 32 PRO CG C 28.378 0.400 1 292 32 32 PRO CD C 50.036 0.400 1 293 33 33 GLU H H 7.209 0.020 1 294 33 33 GLU HA H 4.072 0.020 1 295 33 33 GLU HB2 H 1.883 0.020 2 296 33 33 GLU HB3 H 2.317 0.020 2 297 33 33 GLU HG2 H 2.323 0.020 2 298 33 33 GLU HG3 H 2.233 0.020 2 299 33 33 GLU C C 179.538 0.400 1 300 33 33 GLU CA C 58.903 0.400 1 301 33 33 GLU CB C 30.881 0.400 1 302 33 33 GLU CG C 37.358 0.400 1 303 33 33 GLU N N 117.779 0.400 1 304 34 34 ARG H H 8.732 0.020 1 305 34 34 ARG HA H 3.789 0.020 1 306 34 34 ARG HB2 H 1.938 0.020 2 307 34 34 ARG HB3 H 1.859 0.020 2 308 34 34 ARG HG2 H 1.342 0.020 2 309 34 34 ARG HG3 H 1.586 0.020 2 310 34 34 ARG HD2 H 3.545 0.020 2 311 34 34 ARG HD3 H 3.269 0.020 2 312 34 34 ARG C C 177.165 0.400 1 313 34 34 ARG CA C 59.866 0.400 1 314 34 34 ARG CB C 29.955 0.400 1 315 34 34 ARG CG C 28.147 0.400 1 316 34 34 ARG CD C 43.100 0.400 1 317 34 34 ARG N N 121.670 0.400 1 318 35 35 ALA H H 8.152 0.020 1 319 35 35 ALA HA H 3.981 0.020 1 320 35 35 ALA HB H 1.486 0.020 1 321 35 35 ALA HB H 1.486 0.020 1 322 35 35 ALA HB H 1.486 0.020 1 323 35 35 ALA C C 180.089 0.400 1 324 35 35 ALA CA C 55.190 0.400 1 325 35 35 ALA CB C 17.885 0.400 1 326 35 35 ALA N N 120.967 0.400 1 327 36 36 HIS H H 7.990 0.020 1 328 36 36 HIS HA H 4.317 0.020 1 329 36 36 HIS HB2 H 3.188 0.020 1 330 36 36 HIS HB3 H 3.188 0.020 1 331 36 36 HIS HD2 H 7.047 0.020 1 332 36 36 HIS C C 177.069 0.400 1 333 36 36 HIS CA C 59.410 0.400 1 334 36 36 HIS CB C 30.634 0.400 1 335 36 36 HIS CD2 C 119.735 0.400 1 336 36 36 HIS N N 118.295 0.400 1 337 37 37 LEU H H 8.067 0.020 1 338 37 37 LEU HA H 4.060 0.020 1 339 37 37 LEU HB2 H 1.664 0.020 2 340 37 37 LEU HB3 H 1.732 0.020 2 341 37 37 LEU HG H 1.560 0.020 1 342 37 37 LEU HD1 H 0.963 0.020 2 343 37 37 LEU HD1 H 0.963 0.020 2 344 37 37 LEU HD1 H 0.963 0.020 2 345 37 37 LEU HD2 H 0.918 0.020 2 346 37 37 LEU HD2 H 0.918 0.020 2 347 37 37 LEU HD2 H 0.918 0.020 2 348 37 37 LEU C C 177.980 0.400 1 349 37 37 LEU CA C 57.843 0.400 1 350 37 37 LEU CB C 42.651 0.400 1 351 37 37 LEU CG C 26.770 0.400 1 352 37 37 LEU CD1 C 24.233 0.400 1 353 37 37 LEU CD2 C 27.313 0.400 1 354 37 37 LEU N N 120.686 0.400 1 355 38 38 ALA H H 8.436 0.020 1 356 38 38 ALA HA H 3.613 0.020 1 357 38 38 ALA HB H 1.345 0.020 1 358 38 38 ALA HB H 1.345 0.020 1 359 38 38 ALA HB H 1.345 0.020 1 360 38 38 ALA C C 179.107 0.400 1 361 38 38 ALA CA C 55.883 0.400 1 362 38 38 ALA CB C 17.519 0.400 1 363 38 38 ALA N N 119.326 0.400 1 364 39 39 LYS H H 7.674 0.020 1 365 39 39 LYS HA H 4.082 0.020 1 366 39 39 LYS HB2 H 1.922 0.020 2 367 39 39 LYS HB3 H 1.924 0.020 2 368 39 39 LYS HG2 H 1.430 0.020 2 369 39 39 LYS HG3 H 1.545 0.020 2 370 39 39 LYS HD2 H 1.694 0.020 1 371 39 39 LYS HD3 H 1.694 0.020 1 372 39 39 LYS HE2 H 2.981 0.020 1 373 39 39 LYS HE3 H 2.981 0.020 1 374 39 39 LYS C C 179.897 0.400 1 375 39 39 LYS CA C 59.025 0.400 1 376 39 39 LYS CB C 32.119 0.400 1 377 39 39 LYS CG C 24.824 0.400 1 378 39 39 LYS CD C 28.780 0.400 1 379 39 39 LYS CE C 41.780 0.400 1 380 39 39 LYS N N 116.420 0.400 1 381 40 40 ASN H H 8.018 0.020 1 382 40 40 ASN HA H 4.372 0.020 1 383 40 40 ASN HB2 H 2.763 0.020 2 384 40 40 ASN HB3 H 2.700 0.020 2 385 40 40 ASN HD21 H 7.290 0.020 2 386 40 40 ASN HD22 H 6.524 0.020 2 387 40 40 ASN C C 176.734 0.400 1 388 40 40 ASN CA C 55.842 0.400 1 389 40 40 ASN CB C 38.333 0.400 1 390 40 40 ASN N N 117.686 0.400 1 391 40 40 ASN ND2 N 110.971 0.400 1 392 41 41 LEU H H 8.057 0.020 1 393 41 41 LEU HA H 4.340 0.020 1 394 41 41 LEU HB2 H 1.617 0.020 2 395 41 41 LEU HB3 H 1.427 0.020 2 396 41 41 LEU HG H 1.867 0.020 1 397 41 41 LEU HD1 H 0.719 0.020 2 398 41 41 LEU HD1 H 0.719 0.020 2 399 41 41 LEU HD1 H 0.719 0.020 2 400 41 41 LEU HD2 H 0.749 0.020 2 401 41 41 LEU HD2 H 0.749 0.020 2 402 41 41 LEU HD2 H 0.749 0.020 2 403 41 41 LEU C C 175.991 0.400 1 404 41 41 LEU CA C 54.536 0.400 1 405 41 41 LEU CB C 42.537 0.400 1 406 41 41 LEU CG C 26.770 0.400 1 407 41 41 LEU CD1 C 26.104 0.400 1 408 41 41 LEU CD2 C 22.707 0.400 1 409 41 41 LEU N N 116.045 0.400 1 410 42 42 LYS H H 7.904 0.020 1 411 42 42 LYS HA H 3.980 0.020 1 412 42 42 LYS HB2 H 1.890 0.020 2 413 42 42 LYS HB3 H 2.153 0.020 2 414 42 42 LYS HG2 H 1.355 0.020 1 415 42 42 LYS HG3 H 1.355 0.020 1 416 42 42 LYS HD2 H 1.720 0.020 2 417 42 42 LYS HD3 H 1.660 0.020 2 418 42 42 LYS HE2 H 3.018 0.020 1 419 42 42 LYS HE3 H 3.018 0.020 1 420 42 42 LYS C C 175.008 0.400 1 421 42 42 LYS CA C 57.598 0.400 1 422 42 42 LYS CB C 28.293 0.400 1 423 42 42 LYS CG C 24.910 0.400 1 424 42 42 LYS CD C 29.040 0.400 1 425 42 42 LYS CE C 42.113 0.400 1 426 42 42 LYS N N 117.733 0.400 1 427 43 43 LEU H H 8.328 0.020 1 428 43 43 LEU HA H 4.868 0.020 1 429 43 43 LEU HB2 H 1.226 0.020 2 430 43 43 LEU HB3 H 1.603 0.020 2 431 43 43 LEU HG H 1.471 0.020 1 432 43 43 LEU HD1 H 0.655 0.020 2 433 43 43 LEU HD1 H 0.655 0.020 2 434 43 43 LEU HD1 H 0.655 0.020 2 435 43 43 LEU HD2 H 0.854 0.020 2 436 43 43 LEU HD2 H 0.854 0.020 2 437 43 43 LEU HD2 H 0.854 0.020 2 438 43 43 LEU C C 176.686 0.400 1 439 43 43 LEU CA C 52.536 0.400 1 440 43 43 LEU CB C 47.680 0.400 1 441 43 43 LEU CG C 26.438 0.400 1 442 43 43 LEU CD1 C 27.600 0.400 1 443 43 43 LEU CD2 C 24.313 0.400 1 444 43 43 LEU N N 119.561 0.400 1 445 44 44 THR H H 8.838 0.020 1 446 44 44 THR HA H 4.653 0.020 1 447 44 44 THR HB H 4.784 0.020 1 448 44 44 THR HG2 H 1.283 0.020 1 449 44 44 THR HG2 H 1.283 0.020 1 450 44 44 THR HG2 H 1.283 0.020 1 451 44 44 THR C C 176.351 0.400 1 452 44 44 THR CA C 60.292 0.400 1 453 44 44 THR CB C 70.740 0.400 1 454 44 44 THR CG2 C 21.702 0.400 1 455 44 44 THR N N 109.641 0.400 1 456 45 45 GLU H H 9.240 0.020 1 457 45 45 GLU HA H 3.642 0.020 1 458 45 45 GLU HB2 H 2.044 0.020 2 459 45 45 GLU HB3 H 2.046 0.020 2 460 45 45 GLU HG2 H 2.398 0.020 2 461 45 45 GLU HG3 H 2.071 0.020 2 462 45 45 GLU C C 178.627 0.400 1 463 45 45 GLU CA C 61.076 0.400 1 464 45 45 GLU CB C 29.231 0.400 1 465 45 45 GLU CG C 37.976 0.400 1 466 45 45 GLU N N 121.295 0.400 1 467 46 46 THR H H 8.143 0.020 1 468 46 46 THR HA H 3.903 0.020 1 469 46 46 THR HB H 4.060 0.020 1 470 46 46 THR HG2 H 1.251 0.020 1 471 46 46 THR HG2 H 1.251 0.020 1 472 46 46 THR HG2 H 1.251 0.020 1 473 46 46 THR C C 175.128 0.400 1 474 46 46 THR CA C 66.495 0.400 1 475 46 46 THR CB C 68.821 0.400 1 476 46 46 THR CG2 C 21.983 0.400 1 477 46 46 THR N N 115.248 0.400 1 478 47 47 GLN H H 8.052 0.020 1 479 47 47 GLN HA H 3.958 0.020 1 480 47 47 GLN HB2 H 2.581 0.020 2 481 47 47 GLN HB3 H 1.826 0.020 2 482 47 47 GLN HG2 H 2.548 0.020 2 483 47 47 GLN HG3 H 2.403 0.020 2 484 47 47 GLN HE21 H 6.907 0.020 2 485 47 47 GLN HE22 H 7.667 0.020 2 486 47 47 GLN C C 179.658 0.400 1 487 47 47 GLN CA C 59.662 0.400 1 488 47 47 GLN CB C 29.956 0.400 1 489 47 47 GLN CG C 35.627 0.400 1 490 47 47 GLN N N 120.264 0.400 1 491 47 47 GLN NE2 N 112.233 0.400 1 492 48 48 VAL H H 7.683 0.020 1 493 48 48 VAL HA H 3.629 0.020 1 494 48 48 VAL HB H 2.164 0.020 1 495 48 48 VAL HG1 H 0.998 0.020 2 496 48 48 VAL HG1 H 0.998 0.020 2 497 48 48 VAL HG1 H 0.998 0.020 2 498 48 48 VAL HG2 H 0.952 0.020 2 499 48 48 VAL HG2 H 0.952 0.020 2 500 48 48 VAL HG2 H 0.952 0.020 2 501 48 48 VAL C C 176.518 0.400 1 502 48 48 VAL CA C 67.457 0.400 1 503 48 48 VAL CB C 32.062 0.400 1 504 48 48 VAL CG1 C 23.571 0.400 1 505 48 48 VAL CG2 C 23.791 0.400 1 506 48 48 VAL N N 118.717 0.400 1 507 49 49 LYS H H 8.540 0.020 1 508 49 49 LYS HA H 4.328 0.020 1 509 49 49 LYS HB2 H 2.127 0.020 2 510 49 49 LYS HB3 H 1.881 0.020 2 511 49 49 LYS HG2 H 1.571 0.020 2 512 49 49 LYS HG3 H 1.398 0.020 2 513 49 49 LYS HD2 H 1.703 0.020 1 514 49 49 LYS HD3 H 1.702 0.020 1 515 49 49 LYS HE2 H 2.979 0.020 1 516 49 49 LYS HE3 H 2.979 0.020 1 517 49 49 LYS C C 179.849 0.400 1 518 49 49 LYS CA C 59.984 0.400 1 519 49 49 LYS CB C 33.101 0.400 1 520 49 49 LYS CG C 24.910 0.400 1 521 49 49 LYS CD C 29.385 0.400 1 522 49 49 LYS CE C 42.171 0.400 1 523 49 49 LYS N N 121.108 0.400 1 524 50 50 ILE H H 8.689 0.020 1 525 50 50 ILE HA H 3.773 0.020 1 526 50 50 ILE HB H 1.936 0.020 1 527 50 50 ILE HG12 H 1.289 0.020 2 528 50 50 ILE HG13 H 1.692 0.020 2 529 50 50 ILE HG2 H 0.914 0.020 1 530 50 50 ILE HG2 H 0.914 0.020 1 531 50 50 ILE HG2 H 0.914 0.020 1 532 50 50 ILE HD1 H 0.797 0.020 1 533 50 50 ILE HD1 H 0.797 0.020 1 534 50 50 ILE HD1 H 0.797 0.020 1 535 50 50 ILE C C 177.477 0.400 1 536 50 50 ILE CA C 64.046 0.400 1 537 50 50 ILE CB C 37.639 0.400 1 538 50 50 ILE CG1 C 29.134 0.400 1 539 50 50 ILE CG2 C 17.215 0.400 1 540 50 50 ILE CD1 C 12.547 0.400 1 541 50 50 ILE N N 119.983 0.400 1 542 51 51 TRP H H 8.265 0.020 1 543 51 51 TRP HA H 4.017 0.020 1 544 51 51 TRP HB2 H 3.503 0.020 2 545 51 51 TRP HB3 H 3.291 0.020 2 546 51 51 TRP HD1 H 7.141 0.020 1 547 51 51 TRP HE1 H 9.950 0.020 1 548 51 51 TRP HE3 H 6.969 0.020 1 549 51 51 TRP HZ2 H 7.250 0.020 1 550 51 51 TRP HZ3 H 5.718 0.020 1 551 51 51 TRP HH2 H 6.443 0.020 1 552 51 51 TRP C C 179.634 0.400 1 553 51 51 TRP CA C 63.117 0.400 1 554 51 51 TRP CB C 29.174 0.400 1 555 51 51 TRP CD1 C 127.123 0.400 1 556 51 51 TRP CE3 C 121.202 0.400 1 557 51 51 TRP CZ2 C 114.117 0.400 1 558 51 51 TRP CZ3 C 120.869 0.400 1 559 51 51 TRP CH2 C 123.506 0.400 1 560 51 51 TRP N N 121.670 0.400 1 561 51 51 TRP NE1 N 128.495 0.400 1 562 52 52 PHE H H 8.937 0.020 1 563 52 52 PHE HA H 3.756 0.020 1 564 52 52 PHE HB2 H 3.274 0.020 2 565 52 52 PHE HB3 H 3.531 0.020 2 566 52 52 PHE HD1 H 7.746 0.020 1 567 52 52 PHE HD2 H 7.746 0.020 1 568 52 52 PHE HE1 H 7.529 0.020 1 569 52 52 PHE HE2 H 7.529 0.020 1 570 52 52 PHE HZ H 7.178 0.020 1 571 52 52 PHE C C 177.429 0.400 1 572 52 52 PHE CA C 63.312 0.400 1 573 52 52 PHE CB C 39.639 0.400 1 574 52 52 PHE CD1 C 131.446 0.400 1 575 52 52 PHE CD2 C 131.979 0.400 1 576 52 52 PHE CE1 C 131.873 0.400 1 577 52 52 PHE CE2 C 132.278 0.400 1 578 52 52 PHE CZ C 129.075 0.400 1 579 52 52 PHE N N 119.279 0.400 1 580 53 53 GLN H H 8.034 0.020 1 581 53 53 GLN HA H 3.937 0.020 1 582 53 53 GLN HB2 H 2.150 0.020 2 583 53 53 GLN HB3 H 2.218 0.020 2 584 53 53 GLN HG2 H 2.438 0.020 2 585 53 53 GLN HG3 H 2.368 0.020 2 586 53 53 GLN HE21 H 6.932 0.020 2 587 53 53 GLN HE22 H 7.502 0.020 2 588 53 53 GLN C C 178.316 0.400 1 589 53 53 GLN CA C 59.149 0.400 1 590 53 53 GLN CB C 28.538 0.400 1 591 53 53 GLN CG C 33.720 0.400 1 592 53 53 GLN N N 118.154 0.400 1 593 53 53 GLN NE2 N 111.447 0.400 1 594 54 54 ASN H H 8.294 0.020 1 595 54 54 ASN HA H 4.355 0.020 1 596 54 54 ASN HB2 H 2.475 0.020 2 597 54 54 ASN HB3 H 2.649 0.020 2 598 54 54 ASN HD21 H 7.487 0.020 2 599 54 54 ASN HD22 H 6.906 0.020 2 600 54 54 ASN C C 177.261 0.400 1 601 54 54 ASN CA C 55.108 0.400 1 602 54 54 ASN CB C 37.681 0.400 1 603 54 54 ASN N N 117.451 0.400 1 604 54 54 ASN ND2 N 112.830 0.400 1 605 55 55 ARG H H 8.075 0.020 1 606 55 55 ARG HA H 3.431 0.020 1 607 55 55 ARG HB2 H 0.650 0.020 2 608 55 55 ARG HB3 H -0.278 0.020 2 609 55 55 ARG HG2 H -0.283 0.020 2 610 55 55 ARG HG3 H -0.438 0.020 2 611 55 55 ARG HD2 H 2.407 0.020 2 612 55 55 ARG HD3 H 1.971 0.020 2 613 55 55 ARG C C 178.891 0.400 1 614 55 55 ARG CA C 56.087 0.400 1 615 55 55 ARG CB C 28.406 0.400 1 616 55 55 ARG CG C 23.540 0.400 1 617 55 55 ARG CD C 40.778 0.400 1 618 55 55 ARG N N 122.795 0.400 1 619 56 56 ARG H H 7.746 0.020 1 620 56 56 ARG HA H 4.080 0.020 1 621 56 56 ARG HB2 H 1.721 0.020 2 622 56 56 ARG HB3 H 2.036 0.020 2 623 56 56 ARG HG2 H 2.198 0.020 2 624 56 56 ARG HG3 H 1.453 0.020 2 625 56 56 ARG HD2 H 2.712 0.020 2 626 56 56 ARG HD3 H 2.843 0.020 2 627 56 56 ARG C C 178.292 0.400 1 628 56 56 ARG CA C 59.512 0.400 1 629 56 56 ARG CB C 31.630 0.400 1 630 56 56 ARG CG C 30.335 0.400 1 631 56 56 ARG CD C 43.431 0.400 1 632 56 56 ARG N N 117.779 0.400 1 633 57 57 TYR H H 7.564 0.020 1 634 57 57 TYR HA H 4.438 0.020 1 635 57 57 TYR HB2 H 3.094 0.020 2 636 57 57 TYR HB3 H 3.166 0.020 2 637 57 57 TYR HD1 H 7.145 0.020 1 638 57 57 TYR HD2 H 7.145 0.020 1 639 57 57 TYR HE1 H 6.815 0.020 1 640 57 57 TYR HE2 H 6.815 0.020 1 641 57 57 TYR C C 176.662 0.400 1 642 57 57 TYR CA C 59.025 0.400 1 643 57 57 TYR CB C 37.924 0.400 1 644 57 57 TYR CD1 C 132.894 0.400 1 645 57 57 TYR CD2 C 133.123 0.400 1 646 57 57 TYR CE1 C 117.877 0.400 1 647 57 57 TYR CE2 C 117.910 0.400 1 648 57 57 TYR N N 119.045 0.400 1 649 58 58 LYS H H 7.679 0.020 1 650 58 58 LYS HA H 4.108 0.020 1 651 58 58 LYS HB2 H 1.802 0.020 2 652 58 58 LYS HB3 H 1.731 0.020 2 653 58 58 LYS HG2 H 1.360 0.020 2 654 58 58 LYS HG3 H 1.454 0.020 2 655 58 58 LYS HD2 H 1.540 0.020 1 656 58 58 LYS HD3 H 1.540 0.020 1 657 58 58 LYS HE2 H 2.870 0.020 1 658 58 58 LYS HE3 H 2.870 0.020 1 659 58 58 LYS C C 176.974 0.400 1 660 58 58 LYS CA C 57.477 0.400 1 661 58 58 LYS CB C 32.425 0.400 1 662 58 58 LYS CG C 24.851 0.400 1 663 58 58 LYS CD C 29.097 0.400 1 664 58 58 LYS CE C 41.780 0.400 1 665 58 58 LYS N N 119.795 0.400 1 666 59 59 THR H H 7.724 0.020 1 667 59 59 THR HA H 4.261 0.020 1 668 59 59 THR HB H 4.282 0.020 1 669 59 59 THR HG2 H 1.294 0.020 1 670 59 59 THR HG2 H 1.294 0.020 1 671 59 59 THR HG2 H 1.294 0.020 1 672 59 59 THR C C 174.600 0.400 1 673 59 59 THR CA C 62.827 0.400 1 674 59 59 THR CB C 69.657 0.400 1 675 59 59 THR CG2 C 21.730 0.400 1 676 59 59 THR N N 113.002 0.400 1 677 60 60 LYS H H 7.983 0.020 1 678 60 60 LYS HA H 4.264 0.020 1 679 60 60 LYS HB2 H 1.835 0.020 2 680 60 60 LYS HB3 H 1.778 0.020 2 681 60 60 LYS HG2 H 1.426 0.020 1 682 60 60 LYS HG3 H 1.427 0.020 1 683 60 60 LYS HD2 H 1.672 0.020 2 684 60 60 LYS HD3 H 1.670 0.020 2 685 60 60 LYS HE2 H 2.982 0.020 1 686 60 60 LYS HE3 H 2.983 0.020 1 687 60 60 LYS C C 176.460 0.400 1 688 60 60 LYS CA C 56.500 0.400 1 689 60 60 LYS CB C 32.758 0.400 1 690 60 60 LYS CG C 24.658 0.400 1 691 60 60 LYS CD C 28.780 0.400 1 692 60 60 LYS CE C 42.171 0.400 1 693 60 60 LYS N N 123.029 0.400 1 694 61 61 ARG H H 8.173 0.020 1 695 61 61 ARG HA H 4.243 0.020 1 696 61 61 ARG HB2 H 1.811 0.020 2 697 61 61 ARG HB3 H 1.727 0.020 2 698 61 61 ARG HG2 H 1.596 0.020 1 699 61 61 ARG HG3 H 1.595 0.020 1 700 61 61 ARG HD2 H 3.141 0.020 1 701 61 61 ARG HD3 H 3.141 0.020 1 702 61 61 ARG C C 176.111 0.400 1 703 61 61 ARG CA C 56.374 0.400 1 704 61 61 ARG CB C 30.538 0.400 1 705 61 61 ARG CG C 27.310 0.400 1 706 61 61 ARG CD C 43.258 0.400 1 707 61 61 ARG N N 121.811 0.400 1 708 62 62 LYS H H 8.301 0.020 1 709 62 62 LYS HA H 4.259 0.020 1 710 62 62 LYS HB2 H 1.828 0.020 2 711 62 62 LYS HB3 H 1.775 0.020 2 712 62 62 LYS HG2 H 1.433 0.020 1 713 62 62 LYS HG3 H 1.433 0.020 1 714 62 62 LYS HD2 H 1.670 0.020 1 715 62 62 LYS HD3 H 1.669 0.020 1 716 62 62 LYS HE2 H 2.983 0.020 2 717 62 62 LYS HE3 H 2.986 0.020 2 718 62 62 LYS C C 176.279 0.400 1 719 62 62 LYS CA C 56.574 0.400 1 720 62 62 LYS CB C 32.701 0.400 1 721 62 62 LYS CG C 24.910 0.400 1 722 62 62 LYS CD C 28.780 0.400 1 723 62 62 LYS CE C 42.113 0.400 1 724 62 62 LYS N N 122.701 0.400 1 725 63 63 GLN H H 8.375 0.020 1 726 63 63 GLN HA H 4.314 0.020 1 727 63 63 GLN HB2 H 2.077 0.020 2 728 63 63 GLN HB3 H 1.996 0.020 2 729 63 63 GLN HG2 H 2.358 0.020 2 730 63 63 GLN HG3 H 2.360 0.020 2 731 63 63 GLN HE21 H 7.532 0.020 2 732 63 63 GLN HE22 H 6.870 0.020 2 733 63 63 GLN C C 175.679 0.400 1 734 63 63 GLN CA C 55.965 0.400 1 735 63 63 GLN CB C 29.354 0.400 1 736 63 63 GLN CG C 33.720 0.400 1 737 63 63 GLN N N 121.717 0.400 1 738 63 63 GLN NE2 N 112.442 0.400 1 739 64 64 LEU H H 8.384 0.020 1 740 64 64 LEU HA H 4.374 0.020 1 741 64 64 LEU HB2 H 1.661 0.020 2 742 64 64 LEU HB3 H 1.617 0.020 2 743 64 64 LEU HG H 1.639 0.020 1 744 64 64 LEU HD1 H 0.906 0.020 2 745 64 64 LEU HD1 H 0.906 0.020 2 746 64 64 LEU HD1 H 0.906 0.020 2 747 64 64 LEU HD2 H 0.848 0.020 2 748 64 64 LEU HD2 H 0.848 0.020 2 749 64 64 LEU HD2 H 0.848 0.020 2 750 64 64 LEU C C 177.453 0.400 1 751 64 64 LEU CA C 55.190 0.400 1 752 64 64 LEU CB C 42.383 0.400 1 753 64 64 LEU CG C 26.770 0.400 1 754 64 64 LEU CD1 C 25.325 0.400 1 755 64 64 LEU CD2 C 23.254 0.400 1 756 64 64 LEU N N 123.545 0.400 1 757 65 65 SER H H 8.354 0.020 1 758 65 65 SER HA H 4.435 0.020 1 759 65 65 SER HB2 H 3.930 0.020 2 760 65 65 SER HB3 H 3.868 0.020 2 761 65 65 SER C C 174.530 0.400 1 762 65 65 SER CA C 58.536 0.400 1 763 65 65 SER CB C 63.719 0.400 1 764 65 65 SER N N 116.279 0.400 1 765 66 66 SER H H 8.280 0.020 1 766 66 66 SER HA H 4.451 0.020 1 767 66 66 SER HB2 H 3.942 0.020 2 768 66 66 SER HB3 H 3.867 0.020 2 769 66 66 SER C C 174.530 0.400 1 770 66 66 SER CA C 58.332 0.400 1 771 66 66 SER CB C 63.842 0.400 1 772 66 66 SER N N 117.123 0.400 1 773 67 67 GLU H H 8.399 0.020 1 774 67 67 GLU HA H 4.313 0.020 1 775 67 67 GLU HB2 H 2.086 0.020 2 776 67 67 GLU HB3 H 1.959 0.020 2 777 67 67 GLU HG2 H 2.280 0.020 2 778 67 67 GLU HG3 H 2.245 0.020 2 779 67 67 GLU C C 176.159 0.400 1 780 67 67 GLU CA C 56.577 0.400 1 781 67 67 GLU CB C 29.909 0.400 1 782 67 67 GLU CG C 36.010 0.400 1 783 67 67 GLU N N 122.420 0.400 1 784 68 68 LEU H H 8.143 0.020 1 785 68 68 LEU HA H 4.363 0.020 1 786 68 68 LEU HB2 H 1.636 0.020 2 787 68 68 LEU HB3 H 1.631 0.020 2 788 68 68 LEU HG H 1.615 0.020 1 789 68 68 LEU HD1 H 0.861 0.020 2 790 68 68 LEU HD1 H 0.861 0.020 2 791 68 68 LEU HD1 H 0.861 0.020 2 792 68 68 LEU HD2 H 0.858 0.020 2 793 68 68 LEU HD2 H 0.858 0.020 2 794 68 68 LEU HD2 H 0.858 0.020 2 795 68 68 LEU C C 176.638 0.400 1 796 68 68 LEU CA C 54.945 0.400 1 797 68 68 LEU CB C 42.415 0.400 1 798 68 68 LEU CG C 26.770 0.400 1 799 68 68 LEU CD1 C 23.202 0.400 1 800 68 68 LEU CD2 C 23.149 0.400 1 801 68 68 LEU N N 122.186 0.400 1 802 69 69 GLY H H 7.900 0.020 1 803 69 69 GLY HA2 H 3.745 0.020 1 804 69 69 GLY HA3 H 3.746 0.020 1 805 69 69 GLY CA C 45.950 0.400 1 806 69 69 GLY N N 115.342 0.400 1 stop_ save_ save_RDC_list_1 _Saveframe_category residual_dipolar_couplings _Details . _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H . _Text_data_format . _Text_data . loop_ _Residual_dipolar_coupling_ID _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name _Residual_dipolar_coupling_value _Atom_one_mol_system_component_name _Atom_two_mol_system_component_name _Residual_dipolar_coupling_min_value _Residual_dipolar_coupling_max_value _Residual_dipolar_coupling_value_error DHN 11 MET H 11 MET N 3.745 ? ? . . 0.400 DHN 12 SER H 12 SER N 3.067 ? ? . . 0.400 DHN 14 THR H 14 THR N 5.121 ? ? . . 0.400 DHN 15 GLN H 15 GLN N -6.559 ? ? . . 0.400 DHN 16 VAL H 16 VAL N -8.342 ? ? . . 0.400 DHN 19 LEU H 19 LEU N -6.693 ? ? . . 0.400 DHN 20 GLU H 20 GLU N -8.418 ? ? . . 0.400 DHN 21 ARG H 21 ARG N 6.752 ? ? . . 0.400 DHN 23 PHE H 23 PHE N -5.493 ? ? . . 0.400 DHN 24 SER H 24 SER N 2.451 ? ? . . 0.400 DHN 25 HIS H 25 HIS N 18.333 ? ? . . 0.400 DHN 27 LYS H 27 LYS N 2.508 ? ? . . 0.400 DHN 29 LEU H 29 LEU N -7.106 ? ? . . 0.400 DHN 30 SER H 30 SER N -15.455 ? ? . . 0.400 DHN 31 ALA H 31 ALA N -12.780 ? ? . . 0.400 DHN 33 GLU H 33 GLU N -1.454 ? ? . . 0.400 DHN 34 ARG H 34 ARG N -15.444 ? ? . . 0.400 DHN 35 ALA H 35 ALA N -11.862 ? ? . . 0.400 DHN 38 ALA H 38 ALA N -13.189 ? ? . . 0.400 DHN 39 LYS H 39 LYS N -10.342 ? ? . . 0.400 DHN 40 ASN H 40 ASN N -2.469 ? ? . . 0.400 DHN 41 LEU H 41 LEU N -14.355 ? ? . . 0.400 DHN 42 LYS H 42 LYS N -6.455 ? ? . . 0.400 DHN 43 LEU H 43 LEU N -7.400 ? ? . . 0.400 DHN 44 THR H 44 THR N 6.804 ? ? . . 0.400 DHN 45 GLU H 45 GLU N 22.379 ? ? . . 0.400 DHN 46 THR H 46 THR N 23.077 ? ? . . 0.400 DHN 48 VAL H 48 VAL N 23.479 ? ? . . 0.400 DHN 50 ILE H 50 ILE N 24.813 ? ? . . 0.400 DHN 51 TRP H 51 TRP N 26.060 ? ? . . 0.400 DHN 52 PHE H 52 PHE N 26.215 ? ? . . 0.400 DHN 54 ASN H 54 ASN N 26.665 ? ? . . 0.400 DHN 55 ARG H 55 ARG N 25.658 ? ? . . 0.400 DHN 56 ARG H 56 ARG N 17.343 ? ? . . 0.400 DHN 58 LYS H 58 LYS N 16.167 ? ? . . 0.400 DHN 59 THR H 59 THR N 2.004 ? ? . . 0.400 DHN 60 LYS H 60 LYS N 0.541 ? ? . . 0.400 DHN 61 ARG H 61 ARG N 1.783 ? ? . . 0.400 DHN 62 LYS H 62 LYS N -3.544 ? ? . . 0.400 DHN 63 GLN H 63 GLN N -2.539 ? ? . . 0.400 DHN 64 LEU H 64 LEU N -1.533 ? ? . . 0.400 DHN 65 SER H 65 SER N -1.378 ? ? . . 0.400 DHN 67 GLU H 67 GLU N -0.625 ? ? . . 0.400 DHN 68 LEU H 68 LEU N 0.009 ? ? . . 0.400 DHN 69 GLY H 69 GLY N -0.038 ? ? . . 0.400 stop_ save_ save_RDC_list_2 _Saveframe_category residual_dipolar_couplings _Details . _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H . _Text_data_format . _Text_data . loop_ _Residual_dipolar_coupling_ID _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name _Residual_dipolar_coupling_value _Atom_one_mol_system_component_name _Atom_two_mol_system_component_name _Residual_dipolar_coupling_min_value _Residual_dipolar_coupling_max_value _Residual_dipolar_coupling_value_error DHN 12 SER H 12 SER N -0.824 ? ? . . 4.000 DHN 14 THR H 14 THR N -0.526 ? ? . . 4.000 DHN 15 GLN H 15 GLN N 0.765 ? ? . . 4.000 DHN 16 VAL H 16 VAL N 0.715 ? ? . . 4.000 DHN 17 ILE H 17 ILE N -0.165 ? ? . . 4.000 DHN 19 LEU H 19 LEU N 0.863 ? ? . . 4.000 DHN 20 GLU H 20 GLU N 0.667 ? ? . . 4.000 DHN 21 ARG H 21 ARG N -0.667 ? ? . . 4.000 DHN 23 PHE H 23 PHE N 0.368 ? ? . . 4.000 DHN 24 SER H 24 SER N 0.138 ? ? . . 4.000 DHN 25 HIS H 25 HIS N -1.670 ? ? . . 4.000 DHN 26 GLN H 26 GLN N 0.232 ? ? . . 4.000 DHN 27 LYS H 27 LYS N -0.186 ? ? . . 4.000 DHN 30 SER H 30 SER N 1.537 ? ? . . 4.000 DHN 31 ALA H 31 ALA N 0.681 ? ? . . 4.000 DHN 33 GLU H 33 GLU N -0.257 ? ? . . 4.000 DHN 34 ARG H 34 ARG N 1.518 ? ? . . 4.000 DHN 36 HIS H 36 HIS N -0.003 ? ? . . 4.000 DHN 38 ALA H 38 ALA N 1.575 ? ? . . 4.000 DHN 39 LYS H 39 LYS N 0.866 ? ? . . 4.000 DHN 40 ASN H 40 ASN N -0.057 ? ? . . 4.000 DHN 41 LEU H 41 LEU N 1.460 ? ? . . 4.000 DHN 42 LYS H 42 LYS N 0.713 ? ? . . 4.000 DHN 43 LEU H 43 LEU N 0.584 ? ? . . 4.000 DHN 44 THR H 44 THR N -1.032 ? ? . . 4.000 DHN 45 GLU H 45 GLU N -2.252 ? ? . . 4.000 DHN 46 THR H 46 THR N -1.932 ? ? . . 4.000 DHN 48 VAL H 48 VAL N -2.239 ? ? . . 4.000 DHN 49 LYS H 49 LYS N -1.449 ? ? . . 4.000 DHN 50 ILE H 50 ILE N -2.189 ? ? . . 4.000 DHN 51 TRP H 51 TRP N -2.424 ? ? . . 4.000 DHN 52 PHE H 52 PHE N -1.935 ? ? . . 4.000 DHN 53 GLN H 53 GLN N -1.391 ? ? . . 4.000 DHN 55 ARG H 55 ARG N -2.229 ? ? . . 4.000 DHN 56 ARG H 56 ARG N -1.076 ? ? . . 4.000 DHN 58 LYS H 58 LYS N -2.052 ? ? . . 4.000 DHN 59 THR H 59 THR N 0.137 ? ? . . 4.000 DHN 60 LYS H 60 LYS N -0.607 ? ? . . 4.000 DHN 61 ARG H 61 ARG N -0.512 ? ? . . 4.000 DHN 62 LYS H 62 LYS N -0.373 ? ? . . 4.000 DHN 63 GLN H 63 GLN N -0.265 ? ? . . 4.000 DHN 64 LEU H 64 LEU N -0.871 ? ? . . 4.000 DHN 65 SER H 65 SER N -1.192 ? ? . . 4.000 DHN 67 GLU H 67 GLU N 0.176 ? ? . . 4.000 DHN 68 LEU H 68 LEU N -0.093 ? ? . . 4.000 DHN 69 GLY H 69 GLY N 0.059 ? ? . . 4.000 stop_ save_