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" 398 "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_ _Original_release_date 2012-06-05 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 2015-07-08 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 5.60e-41 GB EHH64050 "Homeobox protein NK-3-like protein A, partial [Macaca fascicularis]" 85.51 152 98.31 98.31 4.68e-32 GB KFO38111 "Homeobox protein Nkx-3.1 [Fukomys damarensis]" 84.06 338 98.28 100.00 3.97e-29 REF XP_012928836 "PREDICTED: homeobox protein Nkx-3.1 [Heterocephalus glaber]" 84.06 392 98.28 100.00 2.73e-30 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 'geometry optimization' refinement 'structure solution' 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 'geometry optimization' refinement 'structure solution' stop_ _Details . save_ save_AutoStructure _Saveframe_category software _Name AutoStruct _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 'chemical shift assignment' 'data analysis' 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 'chemical shift assignment' 'data analysis' 'peak picking' 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_ save_NMR_spectrometer_expt_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C arom NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY' _BMRB_pulse_sequence_accession_number . _Details . 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 C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 $citations $citations DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 $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 C C 176.087 0.400 1 40 14 14 THR CA C 65.624 0.400 1 41 14 14 THR CB C 68.516 0.400 1 42 14 14 THR CG2 C 21.815 0.400 1 43 14 14 THR N N 111.332 0.400 1 44 15 15 GLN H H 7.507 0.020 1 45 15 15 GLN HA H 3.793 0.020 1 46 15 15 GLN HB2 H 2.504 0.020 2 47 15 15 GLN HB3 H 1.633 0.020 2 48 15 15 GLN HG2 H 2.298 0.020 2 49 15 15 GLN HG3 H 2.485 0.020 2 50 15 15 GLN HE21 H 7.795 0.020 2 51 15 15 GLN HE22 H 6.693 0.020 2 52 15 15 GLN C C 176.854 0.400 1 53 15 15 GLN CA C 59.351 0.400 1 54 15 15 GLN CB C 28.067 0.400 1 55 15 15 GLN CG C 35.208 0.400 1 56 15 15 GLN N N 120.358 0.400 1 57 15 15 GLN NE2 N 112.243 0.400 1 58 16 16 VAL H H 7.825 0.020 1 59 16 16 VAL HA H 3.225 0.020 1 60 16 16 VAL HB H 2.074 0.020 1 61 16 16 VAL HG1 H 1.034 0.020 2 62 16 16 VAL HG2 H 1.014 0.020 2 63 16 16 VAL C C 177.405 0.400 1 64 16 16 VAL CA C 67.297 0.400 1 65 16 16 VAL CB C 31.488 0.400 1 66 16 16 VAL CG1 C 21.875 0.400 1 67 16 16 VAL CG2 C 23.283 0.400 1 68 16 16 VAL N N 117.358 0.400 1 69 17 17 ILE H H 8.010 0.020 1 70 17 17 ILE HA H 3.685 0.020 1 71 17 17 ILE HB H 1.838 0.020 1 72 17 17 ILE HG12 H 1.083 0.020 2 73 17 17 ILE HG13 H 1.376 0.020 2 74 17 17 ILE HG2 H 0.806 0.020 1 75 17 17 ILE HD1 H 0.700 0.020 1 76 17 17 ILE C C 179.130 0.400 1 77 17 17 ILE CA C 64.320 0.400 1 78 17 17 ILE CB C 37.267 0.400 1 79 17 17 ILE CG1 C 28.437 0.400 1 80 17 17 ILE CG2 C 17.207 0.400 1 81 17 17 ILE CD1 C 12.317 0.400 1 82 17 17 ILE N N 118.342 0.400 1 83 18 18 GLU H H 7.552 0.020 1 84 18 18 GLU HA H 4.194 0.020 1 85 18 18 GLU HB2 H 1.995 0.020 1 86 18 18 GLU HB3 H 1.995 0.020 1 87 18 18 GLU HG2 H 2.276 0.020 2 88 18 18 GLU HG3 H 2.407 0.020 2 89 18 18 GLU C C 179.730 0.400 1 90 18 18 GLU CA C 58.414 0.400 1 91 18 18 GLU CB C 29.574 0.400 1 92 18 18 GLU CG C 35.247 0.400 1 93 18 18 GLU N N 119.233 0.400 1 94 19 19 LEU H H 7.984 0.020 1 95 19 19 LEU HA H 3.640 0.020 1 96 19 19 LEU HB2 H 0.709 0.020 2 97 19 19 LEU HB3 H -0.755 0.020 2 98 19 19 LEU HG H 1.241 0.020 1 99 19 19 LEU HD1 H -0.280 0.020 2 100 19 19 LEU HD2 H 0.534 0.020 2 101 19 19 LEU C C 177.812 0.400 1 102 19 19 LEU CA C 58.536 0.400 1 103 19 19 LEU CB C 37.720 0.400 1 104 19 19 LEU CG C 25.696 0.400 1 105 19 19 LEU CD1 C 24.602 0.400 1 106 19 19 LEU CD2 C 23.510 0.400 1 107 19 19 LEU N N 124.248 0.400 1 108 20 20 GLU H H 8.409 0.020 1 109 20 20 GLU HA H 4.221 0.020 1 110 20 20 GLU HB2 H 2.164 0.020 2 111 20 20 GLU HB3 H 2.040 0.020 2 112 20 20 GLU HG2 H 2.463 0.020 2 113 20 20 GLU HG3 H 2.423 0.020 2 114 20 20 GLU C C 179.873 0.400 1 115 20 20 GLU CA C 59.068 0.400 1 116 20 20 GLU CB C 28.888 0.400 1 117 20 20 GLU CG C 35.401 0.400 1 118 20 20 GLU N N 118.680 0.400 1 119 21 21 ARG H H 8.311 0.020 1 120 21 21 ARG HA H 4.071 0.020 1 121 21 21 ARG HB2 H 1.966 0.020 2 122 21 21 ARG HB3 H 1.969 0.020 2 123 21 21 ARG HG2 H 1.859 0.020 2 124 21 21 ARG HG3 H 1.604 0.020 2 125 21 21 ARG HD2 H 3.200 0.020 2 126 21 21 ARG HD3 H 3.234 0.020 2 127 21 21 ARG C C 179.754 0.400 1 128 21 21 ARG CA C 59.555 0.400 1 129 21 21 ARG CB C 30.194 0.400 1 130 21 21 ARG CG C 27.310 0.400 1 131 21 21 ARG CD C 43.431 0.400 1 132 21 21 ARG N N 121.061 0.400 1 133 22 22 LYS H H 8.030 0.020 1 134 22 22 LYS HA H 4.351 0.020 1 135 22 22 LYS HB2 H 2.056 0.020 2 136 22 22 LYS HB3 H 2.380 0.020 2 137 22 22 LYS HG2 H 1.714 0.020 2 138 22 22 LYS HG3 H 1.678 0.020 2 139 22 22 LYS HD2 H 1.819 0.020 2 140 22 22 LYS HD3 H 1.960 0.020 2 141 22 22 LYS HE2 H 2.802 0.020 2 142 22 22 LYS HE3 H 2.950 0.020 2 143 22 22 LYS C C 178.052 0.400 1 144 22 22 LYS CA C 57.923 0.400 1 145 22 22 LYS CB C 30.619 0.400 1 146 22 22 LYS CG C 24.774 0.400 1 147 22 22 LYS CD C 27.946 0.400 1 148 22 22 LYS CE C 42.078 0.400 1 149 22 22 LYS N N 120.920 0.400 1 150 23 23 PHE H H 8.995 0.020 1 151 23 23 PHE HA H 4.757 0.020 1 152 23 23 PHE HB2 H 3.154 0.020 2 153 23 23 PHE HB3 H 3.079 0.020 2 154 23 23 PHE HD1 H 7.059 0.020 1 155 23 23 PHE HD2 H 7.059 0.020 1 156 23 23 PHE HE1 H 7.174 0.020 1 157 23 23 PHE HE2 H 7.174 0.020 1 158 23 23 PHE HZ H 6.946 0.020 1 159 23 23 PHE C C 176.255 0.400 1 160 23 23 PHE CA C 60.132 0.400 1 161 23 23 PHE CB C 39.316 0.400 1 162 23 23 PHE CD1 C 132.367 0.400 1 163 23 23 PHE CD2 C 132.511 0.400 1 164 23 23 PHE CE1 C 130.753 0.400 1 165 23 23 PHE CE2 C 130.600 0.400 1 166 23 23 PHE CZ C 128.825 0.400 1 167 23 23 PHE N N 121.576 0.400 1 168 24 24 SER H H 8.128 0.020 1 169 24 24 SER HA H 4.078 0.020 1 170 24 24 SER HB2 H 3.969 0.020 2 171 24 24 SER HB3 H 3.971 0.020 2 172 24 24 SER C C 174.530 0.400 1 173 24 24 SER CA C 61.105 0.400 1 174 24 24 SER CB C 63.026 0.400 1 175 24 24 SER N N 111.736 0.400 1 176 25 25 HIS H H 7.635 0.020 1 177 25 25 HIS HA H 4.699 0.020 1 178 25 25 HIS HB2 H 3.371 0.020 2 179 25 25 HIS HB3 H 3.307 0.020 2 180 25 25 HIS HD2 H 7.306 0.020 1 181 25 25 HIS C C 174.865 0.400 1 182 25 25 HIS CA C 56.948 0.400 1 183 25 25 HIS CB C 31.203 0.400 1 184 25 25 HIS CD2 C 120.871 0.400 1 185 25 25 HIS N N 118.436 0.400 1 186 26 26 GLN H H 8.506 0.020 1 187 26 26 GLN HA H 4.486 0.020 1 188 26 26 GLN HB2 H 2.022 0.020 1 189 26 26 GLN HB3 H 2.022 0.020 1 190 26 26 GLN HG2 H 2.288 0.020 1 191 26 26 GLN HG3 H 2.289 0.020 1 192 26 26 GLN HE21 H 7.402 0.020 2 193 26 26 GLN HE22 H 7.645 0.020 2 194 26 26 GLN C C 171.797 0.400 1 195 26 26 GLN CA C 55.435 0.400 1 196 26 26 GLN CB C 31.797 0.400 1 197 26 26 GLN CG C 34.105 0.400 1 198 26 26 GLN N N 121.108 0.400 1 199 26 26 GLN NE2 N 113.367 0.400 1 200 27 27 LYS H H 8.121 0.020 1 201 27 27 LYS HA H 3.902 0.020 1 202 27 27 LYS HB2 H 1.418 0.020 2 203 27 27 LYS HB3 H 1.560 0.020 2 204 27 27 LYS HG2 H 0.632 0.020 2 205 27 27 LYS HG3 H 1.156 0.020 2 206 27 27 LYS HD2 H 1.231 0.020 2 207 27 27 LYS HD3 H 1.334 0.020 2 208 27 27 LYS HE2 H 2.836 0.020 2 209 27 27 LYS HE3 H 2.763 0.020 2 210 27 27 LYS C C 174.625 0.400 1 211 27 27 LYS CA C 56.759 0.400 1 212 27 27 LYS CB C 32.954 0.400 1 213 27 27 LYS CG C 24.910 0.400 1 214 27 27 LYS CD C 28.522 0.400 1 215 27 27 LYS CE C 42.400 0.400 1 216 27 27 LYS N N 119.983 0.400 1 217 28 28 TYR H H 7.503 0.020 1 218 28 28 TYR HA H 4.719 0.020 1 219 28 28 TYR HB2 H 2.946 0.020 2 220 28 28 TYR HB3 H 2.717 0.020 2 221 28 28 TYR HD1 H 7.127 0.020 1 222 28 28 TYR HD2 H 7.127 0.020 1 223 28 28 TYR HE1 H 6.789 0.020 1 224 28 28 TYR HE2 H 6.789 0.020 1 225 28 28 TYR C C 174.529 0.400 1 226 28 28 TYR CA C 56.378 0.400 1 227 28 28 TYR CB C 41.184 0.400 1 228 28 28 TYR CD1 C 133.552 0.400 1 229 28 28 TYR CD2 C 133.605 0.400 1 230 28 28 TYR CE1 C 117.713 0.400 1 231 28 28 TYR CE2 C 117.910 0.400 1 232 28 28 TYR N N 113.084 0.400 1 233 29 29 LEU H H 8.503 0.020 1 234 29 29 LEU HA H 4.584 0.020 1 235 29 29 LEU HB2 H 1.243 0.020 2 236 29 29 LEU HB3 H 1.461 0.020 2 237 29 29 LEU HG H 0.741 0.020 1 238 29 29 LEU HD1 H 0.148 0.020 2 239 29 29 LEU HD2 H 0.461 0.020 2 240 29 29 LEU C C 176.710 0.400 1 241 29 29 LEU CA C 53.057 0.400 1 242 29 29 LEU CB C 44.306 0.400 1 243 29 29 LEU CG C 26.770 0.400 1 244 29 29 LEU CD1 C 26.449 0.400 1 245 29 29 LEU CD2 C 23.312 0.400 1 246 29 29 LEU N N 122.842 0.400 1 247 30 30 SER H H 8.979 0.020 1 248 30 30 SER HA H 4.554 0.020 1 249 30 30 SER HB2 H 4.010 0.020 2 250 30 30 SER HB3 H 4.224 0.020 2 251 30 30 SER C C 174.313 0.400 1 252 30 30 SER CA C 56.863 0.400 1 253 30 30 SER CB C 64.903 0.400 1 254 30 30 SER N N 118.858 0.400 1 255 31 31 ALA H H 9.180 0.020 1 256 31 31 ALA HA H 4.211 0.020 1 257 31 31 ALA HB H 1.558 0.020 1 258 31 31 ALA CA C 57.187 0.400 1 259 31 31 ALA CB C 15.325 0.400 1 260 31 31 ALA N N 123.123 0.400 1 261 32 32 PRO HA H 4.381 0.020 1 262 32 32 PRO HB2 H 1.796 0.020 2 263 32 32 PRO HB3 H 2.308 0.020 2 264 32 32 PRO HG2 H 1.981 0.020 2 265 32 32 PRO HG3 H 2.098 0.020 2 266 32 32 PRO HD2 H 3.912 0.020 2 267 32 32 PRO HD3 H 3.799 0.020 2 268 32 32 PRO C C 179.873 0.400 1 269 32 32 PRO CA C 65.822 0.400 1 270 32 32 PRO CB C 30.877 0.400 1 271 32 32 PRO CG C 28.378 0.400 1 272 32 32 PRO CD C 50.036 0.400 1 273 33 33 GLU H H 7.209 0.020 1 274 33 33 GLU HA H 4.072 0.020 1 275 33 33 GLU HB2 H 1.883 0.020 2 276 33 33 GLU HB3 H 2.317 0.020 2 277 33 33 GLU HG2 H 2.323 0.020 2 278 33 33 GLU HG3 H 2.233 0.020 2 279 33 33 GLU C C 179.538 0.400 1 280 33 33 GLU CA C 58.903 0.400 1 281 33 33 GLU CB C 30.881 0.400 1 282 33 33 GLU CG C 37.358 0.400 1 283 33 33 GLU N N 117.779 0.400 1 284 34 34 ARG H H 8.732 0.020 1 285 34 34 ARG HA H 3.789 0.020 1 286 34 34 ARG HB2 H 1.938 0.020 2 287 34 34 ARG HB3 H 1.859 0.020 2 288 34 34 ARG HG2 H 1.342 0.020 2 289 34 34 ARG HG3 H 1.586 0.020 2 290 34 34 ARG HD2 H 3.545 0.020 2 291 34 34 ARG HD3 H 3.269 0.020 2 292 34 34 ARG C C 177.165 0.400 1 293 34 34 ARG CA C 59.866 0.400 1 294 34 34 ARG CB C 29.955 0.400 1 295 34 34 ARG CG C 28.147 0.400 1 296 34 34 ARG CD C 43.100 0.400 1 297 34 34 ARG N N 121.670 0.400 1 298 35 35 ALA H H 8.152 0.020 1 299 35 35 ALA HA H 3.981 0.020 1 300 35 35 ALA HB H 1.486 0.020 1 301 35 35 ALA C C 180.089 0.400 1 302 35 35 ALA CA C 55.190 0.400 1 303 35 35 ALA CB C 17.885 0.400 1 304 35 35 ALA N N 120.967 0.400 1 305 36 36 HIS H H 7.990 0.020 1 306 36 36 HIS HA H 4.317 0.020 1 307 36 36 HIS HB2 H 3.188 0.020 1 308 36 36 HIS HB3 H 3.188 0.020 1 309 36 36 HIS HD2 H 7.047 0.020 1 310 36 36 HIS C C 177.069 0.400 1 311 36 36 HIS CA C 59.410 0.400 1 312 36 36 HIS CB C 30.634 0.400 1 313 36 36 HIS CD2 C 119.735 0.400 1 314 36 36 HIS N N 118.295 0.400 1 315 37 37 LEU H H 8.067 0.020 1 316 37 37 LEU HA H 4.060 0.020 1 317 37 37 LEU HB2 H 1.664 0.020 2 318 37 37 LEU HB3 H 1.732 0.020 2 319 37 37 LEU HG H 1.560 0.020 1 320 37 37 LEU HD1 H 0.963 0.020 2 321 37 37 LEU HD2 H 0.918 0.020 2 322 37 37 LEU C C 177.980 0.400 1 323 37 37 LEU CA C 57.843 0.400 1 324 37 37 LEU CB C 42.651 0.400 1 325 37 37 LEU CG C 26.770 0.400 1 326 37 37 LEU CD1 C 24.233 0.400 1 327 37 37 LEU CD2 C 27.313 0.400 1 328 37 37 LEU N N 120.686 0.400 1 329 38 38 ALA H H 8.436 0.020 1 330 38 38 ALA HA H 3.613 0.020 1 331 38 38 ALA HB H 1.345 0.020 1 332 38 38 ALA C C 179.107 0.400 1 333 38 38 ALA CA C 55.883 0.400 1 334 38 38 ALA CB C 17.519 0.400 1 335 38 38 ALA N N 119.326 0.400 1 336 39 39 LYS H H 7.674 0.020 1 337 39 39 LYS HA H 4.082 0.020 1 338 39 39 LYS HB2 H 1.922 0.020 2 339 39 39 LYS HB3 H 1.924 0.020 2 340 39 39 LYS HG2 H 1.430 0.020 2 341 39 39 LYS HG3 H 1.545 0.020 2 342 39 39 LYS HD2 H 1.694 0.020 1 343 39 39 LYS HD3 H 1.694 0.020 1 344 39 39 LYS HE2 H 2.981 0.020 1 345 39 39 LYS HE3 H 2.981 0.020 1 346 39 39 LYS C C 179.897 0.400 1 347 39 39 LYS CA C 59.025 0.400 1 348 39 39 LYS CB C 32.119 0.400 1 349 39 39 LYS CG C 24.824 0.400 1 350 39 39 LYS CD C 28.780 0.400 1 351 39 39 LYS CE C 41.780 0.400 1 352 39 39 LYS N N 116.420 0.400 1 353 40 40 ASN H H 8.018 0.020 1 354 40 40 ASN HA H 4.372 0.020 1 355 40 40 ASN HB2 H 2.763 0.020 2 356 40 40 ASN HB3 H 2.700 0.020 2 357 40 40 ASN HD21 H 7.290 0.020 2 358 40 40 ASN HD22 H 6.524 0.020 2 359 40 40 ASN C C 176.734 0.400 1 360 40 40 ASN CA C 55.842 0.400 1 361 40 40 ASN CB C 38.333 0.400 1 362 40 40 ASN N N 117.686 0.400 1 363 40 40 ASN ND2 N 110.971 0.400 1 364 41 41 LEU H H 8.057 0.020 1 365 41 41 LEU HA H 4.340 0.020 1 366 41 41 LEU HB2 H 1.617 0.020 2 367 41 41 LEU HB3 H 1.427 0.020 2 368 41 41 LEU HG H 1.867 0.020 1 369 41 41 LEU HD1 H 0.719 0.020 2 370 41 41 LEU HD2 H 0.749 0.020 2 371 41 41 LEU C C 175.991 0.400 1 372 41 41 LEU CA C 54.536 0.400 1 373 41 41 LEU CB C 42.537 0.400 1 374 41 41 LEU CG C 26.770 0.400 1 375 41 41 LEU CD1 C 26.104 0.400 1 376 41 41 LEU CD2 C 22.707 0.400 1 377 41 41 LEU N N 116.045 0.400 1 378 42 42 LYS H H 7.904 0.020 1 379 42 42 LYS HA H 3.980 0.020 1 380 42 42 LYS HB2 H 1.890 0.020 2 381 42 42 LYS HB3 H 2.153 0.020 2 382 42 42 LYS HG2 H 1.355 0.020 1 383 42 42 LYS HG3 H 1.355 0.020 1 384 42 42 LYS HD2 H 1.720 0.020 2 385 42 42 LYS HD3 H 1.660 0.020 2 386 42 42 LYS HE2 H 3.018 0.020 1 387 42 42 LYS HE3 H 3.018 0.020 1 388 42 42 LYS C C 175.008 0.400 1 389 42 42 LYS CA C 57.598 0.400 1 390 42 42 LYS CB C 28.293 0.400 1 391 42 42 LYS CG C 24.910 0.400 1 392 42 42 LYS CD C 29.040 0.400 1 393 42 42 LYS CE C 42.113 0.400 1 394 42 42 LYS N N 117.733 0.400 1 395 43 43 LEU H H 8.328 0.020 1 396 43 43 LEU HA H 4.868 0.020 1 397 43 43 LEU HB2 H 1.226 0.020 2 398 43 43 LEU HB3 H 1.603 0.020 2 399 43 43 LEU HG H 1.471 0.020 1 400 43 43 LEU HD1 H 0.655 0.020 2 401 43 43 LEU HD2 H 0.854 0.020 2 402 43 43 LEU C C 176.686 0.400 1 403 43 43 LEU CA C 52.536 0.400 1 404 43 43 LEU CB C 47.680 0.400 1 405 43 43 LEU CG C 26.438 0.400 1 406 43 43 LEU CD1 C 27.600 0.400 1 407 43 43 LEU CD2 C 24.313 0.400 1 408 43 43 LEU N N 119.561 0.400 1 409 44 44 THR H H 8.838 0.020 1 410 44 44 THR HA H 4.653 0.020 1 411 44 44 THR HB H 4.784 0.020 1 412 44 44 THR HG2 H 1.283 0.020 1 413 44 44 THR C C 176.351 0.400 1 414 44 44 THR CA C 60.292 0.400 1 415 44 44 THR CB C 70.740 0.400 1 416 44 44 THR CG2 C 21.702 0.400 1 417 44 44 THR N N 109.641 0.400 1 418 45 45 GLU H H 9.240 0.020 1 419 45 45 GLU HA H 3.642 0.020 1 420 45 45 GLU HB2 H 2.044 0.020 2 421 45 45 GLU HB3 H 2.046 0.020 2 422 45 45 GLU HG2 H 2.398 0.020 2 423 45 45 GLU HG3 H 2.071 0.020 2 424 45 45 GLU C C 178.627 0.400 1 425 45 45 GLU CA C 61.076 0.400 1 426 45 45 GLU CB C 29.231 0.400 1 427 45 45 GLU CG C 37.976 0.400 1 428 45 45 GLU N N 121.295 0.400 1 429 46 46 THR H H 8.143 0.020 1 430 46 46 THR HA H 3.903 0.020 1 431 46 46 THR HB H 4.060 0.020 1 432 46 46 THR HG2 H 1.251 0.020 1 433 46 46 THR C C 175.128 0.400 1 434 46 46 THR CA C 66.495 0.400 1 435 46 46 THR CB C 68.821 0.400 1 436 46 46 THR CG2 C 21.983 0.400 1 437 46 46 THR N N 115.248 0.400 1 438 47 47 GLN H H 8.052 0.020 1 439 47 47 GLN HA H 3.958 0.020 1 440 47 47 GLN HB2 H 2.581 0.020 2 441 47 47 GLN HB3 H 1.826 0.020 2 442 47 47 GLN HG2 H 2.548 0.020 2 443 47 47 GLN HG3 H 2.403 0.020 2 444 47 47 GLN HE21 H 6.907 0.020 2 445 47 47 GLN HE22 H 7.667 0.020 2 446 47 47 GLN C C 179.658 0.400 1 447 47 47 GLN CA C 59.662 0.400 1 448 47 47 GLN CB C 29.956 0.400 1 449 47 47 GLN CG C 35.627 0.400 1 450 47 47 GLN N N 120.264 0.400 1 451 47 47 GLN NE2 N 112.233 0.400 1 452 48 48 VAL H H 7.683 0.020 1 453 48 48 VAL HA H 3.629 0.020 1 454 48 48 VAL HB H 2.164 0.020 1 455 48 48 VAL HG1 H 0.998 0.020 2 456 48 48 VAL HG2 H 0.952 0.020 2 457 48 48 VAL C C 176.518 0.400 1 458 48 48 VAL CA C 67.457 0.400 1 459 48 48 VAL CB C 32.062 0.400 1 460 48 48 VAL CG1 C 23.571 0.400 1 461 48 48 VAL CG2 C 23.791 0.400 1 462 48 48 VAL N N 118.717 0.400 1 463 49 49 LYS H H 8.540 0.020 1 464 49 49 LYS HA H 4.328 0.020 1 465 49 49 LYS HB2 H 2.127 0.020 2 466 49 49 LYS HB3 H 1.881 0.020 2 467 49 49 LYS HG2 H 1.571 0.020 2 468 49 49 LYS HG3 H 1.398 0.020 2 469 49 49 LYS HD2 H 1.703 0.020 1 470 49 49 LYS HD3 H 1.702 0.020 1 471 49 49 LYS HE2 H 2.979 0.020 1 472 49 49 LYS HE3 H 2.979 0.020 1 473 49 49 LYS C C 179.849 0.400 1 474 49 49 LYS CA C 59.984 0.400 1 475 49 49 LYS CB C 33.101 0.400 1 476 49 49 LYS CG C 24.910 0.400 1 477 49 49 LYS CD C 29.385 0.400 1 478 49 49 LYS CE C 42.171 0.400 1 479 49 49 LYS N N 121.108 0.400 1 480 50 50 ILE H H 8.689 0.020 1 481 50 50 ILE HA H 3.773 0.020 1 482 50 50 ILE HB H 1.936 0.020 1 483 50 50 ILE HG12 H 1.289 0.020 2 484 50 50 ILE HG13 H 1.692 0.020 2 485 50 50 ILE HG2 H 0.914 0.020 1 486 50 50 ILE HD1 H 0.797 0.020 1 487 50 50 ILE C C 177.477 0.400 1 488 50 50 ILE CA C 64.046 0.400 1 489 50 50 ILE CB C 37.639 0.400 1 490 50 50 ILE CG1 C 29.134 0.400 1 491 50 50 ILE CG2 C 17.215 0.400 1 492 50 50 ILE CD1 C 12.547 0.400 1 493 50 50 ILE N N 119.983 0.400 1 494 51 51 TRP H H 8.265 0.020 1 495 51 51 TRP HA H 4.017 0.020 1 496 51 51 TRP HB2 H 3.503 0.020 2 497 51 51 TRP HB3 H 3.291 0.020 2 498 51 51 TRP HD1 H 7.141 0.020 1 499 51 51 TRP HE1 H 9.950 0.020 1 500 51 51 TRP HE3 H 6.969 0.020 1 501 51 51 TRP HZ2 H 7.250 0.020 1 502 51 51 TRP HZ3 H 5.718 0.020 1 503 51 51 TRP HH2 H 6.443 0.020 1 504 51 51 TRP C C 179.634 0.400 1 505 51 51 TRP CA C 63.117 0.400 1 506 51 51 TRP CB C 29.174 0.400 1 507 51 51 TRP CD1 C 127.123 0.400 1 508 51 51 TRP CE3 C 121.202 0.400 1 509 51 51 TRP CZ2 C 114.117 0.400 1 510 51 51 TRP CZ3 C 120.869 0.400 1 511 51 51 TRP CH2 C 123.506 0.400 1 512 51 51 TRP N N 121.670 0.400 1 513 51 51 TRP NE1 N 128.495 0.400 1 514 52 52 PHE H H 8.937 0.020 1 515 52 52 PHE HA H 3.756 0.020 1 516 52 52 PHE HB2 H 3.274 0.020 2 517 52 52 PHE HB3 H 3.531 0.020 2 518 52 52 PHE HD1 H 7.746 0.020 1 519 52 52 PHE HD2 H 7.746 0.020 1 520 52 52 PHE HE1 H 7.529 0.020 1 521 52 52 PHE HE2 H 7.529 0.020 1 522 52 52 PHE HZ H 7.178 0.020 1 523 52 52 PHE C C 177.429 0.400 1 524 52 52 PHE CA C 63.312 0.400 1 525 52 52 PHE CB C 39.639 0.400 1 526 52 52 PHE CD1 C 131.446 0.400 1 527 52 52 PHE CD2 C 131.979 0.400 1 528 52 52 PHE CE1 C 131.873 0.400 1 529 52 52 PHE CE2 C 132.278 0.400 1 530 52 52 PHE CZ C 129.075 0.400 1 531 52 52 PHE N N 119.279 0.400 1 532 53 53 GLN H H 8.034 0.020 1 533 53 53 GLN HA H 3.937 0.020 1 534 53 53 GLN HB2 H 2.150 0.020 2 535 53 53 GLN HB3 H 2.218 0.020 2 536 53 53 GLN HG2 H 2.438 0.020 2 537 53 53 GLN HG3 H 2.368 0.020 2 538 53 53 GLN HE21 H 6.932 0.020 2 539 53 53 GLN HE22 H 7.502 0.020 2 540 53 53 GLN C C 178.316 0.400 1 541 53 53 GLN CA C 59.149 0.400 1 542 53 53 GLN CB C 28.538 0.400 1 543 53 53 GLN CG C 33.720 0.400 1 544 53 53 GLN N N 118.154 0.400 1 545 53 53 GLN NE2 N 111.447 0.400 1 546 54 54 ASN H H 8.294 0.020 1 547 54 54 ASN HA H 4.355 0.020 1 548 54 54 ASN HB2 H 2.475 0.020 2 549 54 54 ASN HB3 H 2.649 0.020 2 550 54 54 ASN HD21 H 7.487 0.020 2 551 54 54 ASN HD22 H 6.906 0.020 2 552 54 54 ASN C C 177.261 0.400 1 553 54 54 ASN CA C 55.108 0.400 1 554 54 54 ASN CB C 37.681 0.400 1 555 54 54 ASN N N 117.451 0.400 1 556 54 54 ASN ND2 N 112.830 0.400 1 557 55 55 ARG H H 8.075 0.020 1 558 55 55 ARG HA H 3.431 0.020 1 559 55 55 ARG HB2 H 0.650 0.020 2 560 55 55 ARG HB3 H -0.278 0.020 2 561 55 55 ARG HG2 H -0.283 0.020 2 562 55 55 ARG HG3 H -0.438 0.020 2 563 55 55 ARG HD2 H 2.407 0.020 2 564 55 55 ARG HD3 H 1.971 0.020 2 565 55 55 ARG C C 178.891 0.400 1 566 55 55 ARG CA C 56.087 0.400 1 567 55 55 ARG CB C 28.406 0.400 1 568 55 55 ARG CG C 23.540 0.400 1 569 55 55 ARG CD C 40.778 0.400 1 570 55 55 ARG N N 122.795 0.400 1 571 56 56 ARG H H 7.746 0.020 1 572 56 56 ARG HA H 4.080 0.020 1 573 56 56 ARG HB2 H 1.721 0.020 2 574 56 56 ARG HB3 H 2.036 0.020 2 575 56 56 ARG HG2 H 2.198 0.020 2 576 56 56 ARG HG3 H 1.453 0.020 2 577 56 56 ARG HD2 H 2.712 0.020 2 578 56 56 ARG HD3 H 2.843 0.020 2 579 56 56 ARG C C 178.292 0.400 1 580 56 56 ARG CA C 59.512 0.400 1 581 56 56 ARG CB C 31.630 0.400 1 582 56 56 ARG CG C 30.335 0.400 1 583 56 56 ARG CD C 43.431 0.400 1 584 56 56 ARG N N 117.779 0.400 1 585 57 57 TYR H H 7.564 0.020 1 586 57 57 TYR HA H 4.438 0.020 1 587 57 57 TYR HB2 H 3.094 0.020 2 588 57 57 TYR HB3 H 3.166 0.020 2 589 57 57 TYR HD1 H 7.145 0.020 1 590 57 57 TYR HD2 H 7.145 0.020 1 591 57 57 TYR HE1 H 6.815 0.020 1 592 57 57 TYR HE2 H 6.815 0.020 1 593 57 57 TYR C C 176.662 0.400 1 594 57 57 TYR CA C 59.025 0.400 1 595 57 57 TYR CB C 37.924 0.400 1 596 57 57 TYR CD1 C 132.894 0.400 1 597 57 57 TYR CD2 C 133.123 0.400 1 598 57 57 TYR CE1 C 117.877 0.400 1 599 57 57 TYR CE2 C 117.910 0.400 1 600 57 57 TYR N N 119.045 0.400 1 601 58 58 LYS H H 7.679 0.020 1 602 58 58 LYS HA H 4.108 0.020 1 603 58 58 LYS HB2 H 1.802 0.020 2 604 58 58 LYS HB3 H 1.731 0.020 2 605 58 58 LYS HG2 H 1.360 0.020 2 606 58 58 LYS HG3 H 1.454 0.020 2 607 58 58 LYS HD2 H 1.540 0.020 1 608 58 58 LYS HD3 H 1.540 0.020 1 609 58 58 LYS HE2 H 2.870 0.020 1 610 58 58 LYS HE3 H 2.870 0.020 1 611 58 58 LYS C C 176.974 0.400 1 612 58 58 LYS CA C 57.477 0.400 1 613 58 58 LYS CB C 32.425 0.400 1 614 58 58 LYS CG C 24.851 0.400 1 615 58 58 LYS CD C 29.097 0.400 1 616 58 58 LYS CE C 41.780 0.400 1 617 58 58 LYS N N 119.795 0.400 1 618 59 59 THR H H 7.724 0.020 1 619 59 59 THR HA H 4.261 0.020 1 620 59 59 THR HB H 4.282 0.020 1 621 59 59 THR HG2 H 1.294 0.020 1 622 59 59 THR C C 174.600 0.400 1 623 59 59 THR CA C 62.827 0.400 1 624 59 59 THR CB C 69.657 0.400 1 625 59 59 THR CG2 C 21.730 0.400 1 626 59 59 THR N N 113.002 0.400 1 627 60 60 LYS H H 7.983 0.020 1 628 60 60 LYS HA H 4.264 0.020 1 629 60 60 LYS HB2 H 1.835 0.020 2 630 60 60 LYS HB3 H 1.778 0.020 2 631 60 60 LYS HG2 H 1.426 0.020 1 632 60 60 LYS HG3 H 1.427 0.020 1 633 60 60 LYS HD2 H 1.672 0.020 2 634 60 60 LYS HD3 H 1.670 0.020 2 635 60 60 LYS HE2 H 2.982 0.020 1 636 60 60 LYS HE3 H 2.983 0.020 1 637 60 60 LYS C C 176.460 0.400 1 638 60 60 LYS CA C 56.500 0.400 1 639 60 60 LYS CB C 32.758 0.400 1 640 60 60 LYS CG C 24.658 0.400 1 641 60 60 LYS CD C 28.780 0.400 1 642 60 60 LYS CE C 42.171 0.400 1 643 60 60 LYS N N 123.029 0.400 1 644 61 61 ARG H H 8.173 0.020 1 645 61 61 ARG HA H 4.243 0.020 1 646 61 61 ARG HB2 H 1.811 0.020 2 647 61 61 ARG HB3 H 1.727 0.020 2 648 61 61 ARG HG2 H 1.596 0.020 1 649 61 61 ARG HG3 H 1.595 0.020 1 650 61 61 ARG HD2 H 3.141 0.020 1 651 61 61 ARG HD3 H 3.141 0.020 1 652 61 61 ARG C C 176.111 0.400 1 653 61 61 ARG CA C 56.374 0.400 1 654 61 61 ARG CB C 30.538 0.400 1 655 61 61 ARG CG C 27.310 0.400 1 656 61 61 ARG CD C 43.258 0.400 1 657 61 61 ARG N N 121.811 0.400 1 658 62 62 LYS H H 8.301 0.020 1 659 62 62 LYS HA H 4.259 0.020 1 660 62 62 LYS HB2 H 1.828 0.020 2 661 62 62 LYS HB3 H 1.775 0.020 2 662 62 62 LYS HG2 H 1.433 0.020 1 663 62 62 LYS HG3 H 1.433 0.020 1 664 62 62 LYS HD2 H 1.670 0.020 1 665 62 62 LYS HD3 H 1.669 0.020 1 666 62 62 LYS HE2 H 2.983 0.020 2 667 62 62 LYS HE3 H 2.986 0.020 2 668 62 62 LYS C C 176.279 0.400 1 669 62 62 LYS CA C 56.574 0.400 1 670 62 62 LYS CB C 32.701 0.400 1 671 62 62 LYS CG C 24.910 0.400 1 672 62 62 LYS CD C 28.780 0.400 1 673 62 62 LYS CE C 42.113 0.400 1 674 62 62 LYS N N 122.701 0.400 1 675 63 63 GLN H H 8.375 0.020 1 676 63 63 GLN HA H 4.314 0.020 1 677 63 63 GLN HB2 H 2.077 0.020 2 678 63 63 GLN HB3 H 1.996 0.020 2 679 63 63 GLN HG2 H 2.358 0.020 2 680 63 63 GLN HG3 H 2.360 0.020 2 681 63 63 GLN HE21 H 7.532 0.020 2 682 63 63 GLN HE22 H 6.870 0.020 2 683 63 63 GLN C C 175.679 0.400 1 684 63 63 GLN CA C 55.965 0.400 1 685 63 63 GLN CB C 29.354 0.400 1 686 63 63 GLN CG C 33.720 0.400 1 687 63 63 GLN N N 121.717 0.400 1 688 63 63 GLN NE2 N 112.442 0.400 1 689 64 64 LEU H H 8.384 0.020 1 690 64 64 LEU HA H 4.374 0.020 1 691 64 64 LEU HB2 H 1.661 0.020 2 692 64 64 LEU HB3 H 1.617 0.020 2 693 64 64 LEU HG H 1.639 0.020 1 694 64 64 LEU HD1 H 0.906 0.020 2 695 64 64 LEU HD2 H 0.848 0.020 2 696 64 64 LEU C C 177.453 0.400 1 697 64 64 LEU CA C 55.190 0.400 1 698 64 64 LEU CB C 42.383 0.400 1 699 64 64 LEU CG C 26.770 0.400 1 700 64 64 LEU CD1 C 25.325 0.400 1 701 64 64 LEU CD2 C 23.254 0.400 1 702 64 64 LEU N N 123.545 0.400 1 703 65 65 SER H H 8.354 0.020 1 704 65 65 SER HA H 4.435 0.020 1 705 65 65 SER HB2 H 3.930 0.020 2 706 65 65 SER HB3 H 3.868 0.020 2 707 65 65 SER C C 174.530 0.400 1 708 65 65 SER CA C 58.536 0.400 1 709 65 65 SER CB C 63.719 0.400 1 710 65 65 SER N N 116.279 0.400 1 711 66 66 SER H H 8.280 0.020 1 712 66 66 SER HA H 4.451 0.020 1 713 66 66 SER HB2 H 3.942 0.020 2 714 66 66 SER HB3 H 3.867 0.020 2 715 66 66 SER C C 174.530 0.400 1 716 66 66 SER CA C 58.332 0.400 1 717 66 66 SER CB C 63.842 0.400 1 718 66 66 SER N N 117.123 0.400 1 719 67 67 GLU H H 8.399 0.020 1 720 67 67 GLU HA H 4.313 0.020 1 721 67 67 GLU HB2 H 2.086 0.020 2 722 67 67 GLU HB3 H 1.959 0.020 2 723 67 67 GLU HG2 H 2.280 0.020 2 724 67 67 GLU HG3 H 2.245 0.020 2 725 67 67 GLU C C 176.159 0.400 1 726 67 67 GLU CA C 56.577 0.400 1 727 67 67 GLU CB C 29.909 0.400 1 728 67 67 GLU CG C 36.010 0.400 1 729 67 67 GLU N N 122.420 0.400 1 730 68 68 LEU H H 8.143 0.020 1 731 68 68 LEU HA H 4.363 0.020 1 732 68 68 LEU HB2 H 1.636 0.020 2 733 68 68 LEU HB3 H 1.631 0.020 2 734 68 68 LEU HG H 1.615 0.020 1 735 68 68 LEU HD1 H 0.861 0.020 2 736 68 68 LEU HD2 H 0.858 0.020 2 737 68 68 LEU C C 176.638 0.400 1 738 68 68 LEU CA C 54.945 0.400 1 739 68 68 LEU CB C 42.415 0.400 1 740 68 68 LEU CG C 26.770 0.400 1 741 68 68 LEU CD1 C 23.202 0.400 1 742 68 68 LEU CD2 C 23.149 0.400 1 743 68 68 LEU N N 122.186 0.400 1 744 69 69 GLY H H 7.900 0.020 1 745 69 69 GLY HA2 H 3.745 0.020 1 746 69 69 GLY HA3 H 3.746 0.020 1 747 69 69 GLY CA C 45.950 0.400 1 748 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_