data_4141 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; vnd/NK-2 Homeodomain DNA Complex Protein 1H, 13C, and 15N Chemical Shifts and HNHA Coupling Constant ; _BMRB_accession_number 4141 _BMRB_flat_file_name bmr4141.str _Entry_type original _Submission_date 1998-05-11 _Accession_date 1998-05-11 _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 Gruschus James M. . 2 Tsao Desiree H.H. . 3 Wang Lan-Hsiang . . 4 Nirenberg Marshall . . 5 Ferretti James A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 840 "13C chemical shifts" 291 "15N chemical shifts" 100 "31P chemical shifts" 18 "coupling constants" 53 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-07-14 update BMRB 'update DNA residue label to two-letter code' 2002-07-12 update BMRB 'Modify the saveframe name.' 2001-03-07 original author 'Original release.' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The three-dimensional structure of the vnd/NK-2 homeodomain-DNA complex by NMR spectroscopy ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 10356327 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gruschus James M. . 2 Tsao Desiree H.H. . 3 Wang Lan-Hsiang . . 4 Nirenberg Marshall . . 5 Ferretti James A. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of Molecular Biology' _Journal_volume 289 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 529 _Page_last 545 _Year 1999 _Details . loop_ _Keyword homeodomain 'embryonic development' 'dna-binding protein' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _Citation_full ; J. M. Gruschus, D. H. H. Tsao, L.-H. Wang, M. Nirenberg, J. A. Ferretti, "Interactions of the vnd/NK-2 Homeodomain with DNA by NMR: Basis of Binding Specificit," Biochemistry, 36, 5327-5380 (1997). ; _Citation_title 'Interactions of the vnd/NK-2 homeodomain with DNA by nuclear magnetic resonance spectroscopy: basis of binding specificity.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 9154919 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gruschus 'J M' M. . 2 Tsao 'D H' H. . 3 Wang 'L H' H. . 4 Nirenberg M . . 5 Ferretti 'J A' A. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 36 _Journal_issue 18 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 5372 _Page_last 5380 _Year 1997 _Details ; The interactions responsible for the nucleotide sequence-specific binding of the vnd/NK-2 homeodomain of Drosophila melanogaster to its consensus DNA binding site have been identified. A three-dimensional structure of the vnd/NK-2 homeodomain-DNA complex is presented, with emphasis on the structure of regions of observed protein-DNA contacts. This structure is based on protein-DNA distance restraints derived from NMR data, along with homology modeling, solvated molecular dynamics, and results from methylation and ethylation interference experiments. Helix III of the homeodomain binds in the major groove of the DNA and the N-terminal arm binds in the minor groove, in analogy with other homeodomain-DNA complexes whose structures have been reported. The vnd/NK-2 homeodomain recognizes the unusual DNA consensus sequence 5'-CAAGTG-3'. The roles in sequence specificity and strength of binding of individual amino acid residues that make contact with the DNA are described. We show, based primarily on the observed protein-DNA contacts, that the interaction of Y54 with the DNA is the major determinant of this uncommon nucleotide binding specificity in the vnd/NK-2 homeodomain-DNA complex. ; save_ save_ref_2 _Saveframe_category citation _Citation_full ; D. H. H. Tsao, J. M. Gruschus, L.-H. Wang, M. Nirenberg, J. A. Ferretti, "The Three- dimensional Solution Structure of the NK-2 Homeodomain from Drosophila," J. Mol. Biol., 251, 297-307 (1995). ; _Citation_title 'The three-dimensional solution structure of the NK-2 homeodomain from Drosophila.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 7643404 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tsao 'D H' H. . 2 Gruschus 'J M' M. . 3 Wang 'L H' H. . 4 Nirenberg M . . 5 Ferretti 'J A' A. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 251 _Journal_issue 2 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 297 _Page_last 307 _Year 1995 _Details ; We describe the NMR determination of the three-dimensional structure of a 77 amino acid residue protein, which consists of the 60 residue NK-2 homeodomain from Drosophila melanogaster and adjacent amino acid residues. The NK-2 homeodomain protein is part of a 723 amino acid residue protein which is expressed early in embryonic development in part of the central nervous system. NK-2 was characterized using both a natural abundance and a uniformly 15N enriched sample by two-dimensional and three-dimensional NMR experiments. The average root-mean-square deviation for 30 structures for residues 8 to 53 is 0.40 A for the backbone heavy-atoms and 0.72 A for the backbone and side-chain heavy-atoms. These structures were obtained from 986 NOE-derived upper and lower bound restraints. The three-dimensional structure contains three helices which consist of homeodomain amino acid residues 10 to 22, 28 to 38 and 42 to 52, as well as a turn between helix II and III, characteristic of homeodomains. Residues 53 to 60 of the DNA recognition helix are not fully ordered in the absence of DNA. In the free state this segment adopts a flexible but helix-like structure between residues 53 and 56 and is disordered from residues 57 to 60 although, as shown previously, the helix elongates by eight residues upon binding to DNA. The role of variable residues 52, 54 and 56 in determining the structure and flexibility of the recognition helix, as well as the stability of the NK-2 homeodomain as manifested by its thermal denaturation, are discussed. ; save_ save_ref_3 _Saveframe_category citation _Citation_full ; D. H. H. Tsao, J. M. Gruschus, L.-H. Wang, M. Nirenberg, J. A. Ferretti, "Elongation of Helix III of the NK-2 Homeodomain upon Binding to DNA: A Secondary Structure Study by NMR," Biochemistry, 33, 15053-15060 (1994). ; _Citation_title 'Elongation of helix III of the NK-2 homeodomain upon binding to DNA: a secondary structure study by NMR.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 7999763 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tsao 'D H' H. . 2 Gruschus 'J M' M. . 3 Wang 'L H' H. . 4 Nirenberg M . . 5 Ferretti 'J A' A. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 33 _Journal_issue 50 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 15053 _Page_last 15060 _Year 1994 _Details ; The secondary structure of the homeodomain encoded by the NK-2 gene from Drosophila melanogaster, in both the free and DNA-bound states, was determined in solution using two- and three-dimensional (2D and 3D) NMR spectroscopy. Proton and 15N studies were carried out on a 77 amino acid residue protein that contains the homeodomain, which was synthesized in Escherichia coli. On the basis of NOE connectivities, vicinal coupling constants, and proton-deuterium exchange behavior, three helical segments were found that consist of homeodomain amino acid residues 10-22, 28-38, and 42-52 for the protein in the absence of DNA. The major structural differences between free NK-2 and other homeodomains are the increased internal mobility of the second helix and the shorter length of the third helix, also termed the recognition helix. Despite this shorter helix, NK-2 exhibits high-affinity binding to DNA compared to other homeodomains (kD = 2.0 x 10(-10) M; L.-H. Wang and M. Nirenberg, unpublished results). The formation of the complex of NK-2 with the duplex DNA (TGTGTCAAGTG-GCTGT) significantly increases the thermal stability of the protein. The Tm increases from 25 degrees C (free NK-2) to > 47 degrees C (DNA-bound NK-2). Also, a dramatic increase in the length of helix III is observed. In the absence of DNA, the DNA recognition helix is 11 amino acid residues long (residues 42-52), whereas in the presence of DNA, the length of this helix extends to 19 amino acids (residues 42-60).(ABSTRACT TRUNCATED AT 250 WORDS) ; save_ ################################## # Molecular system description # ################################## save_system_description _Saveframe_category molecular_system _Mol_system_name 'vnd/NK-2 homeodomain DNA complex' _Abbreviation_common 'vnd/NK-2 homeodomain DNA complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'vnd/NK-2 homeodomain' $vnd_NK-2 'DNA duplex (+) strand' $DNA+ 'DNA duplex (-) strand' $DNA- stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state complex _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function DNA-binding 'embryonic development' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_vnd_NK-2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'vnd/NK-2 homeodomain' _Abbreviation_common vnd/NK-2 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 77 _Mol_residue_sequence ; ASDGLPNKKRKRRVLFTKAQ TYELERRFRQQRYLSAPERE HLASLIRLTPTQVKIWFQNH RYKTKRAQNEKGYEGHP ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 SER 3 ASP 4 GLY 5 LEU 6 PRO 7 ASN 8 LYS 9 LYS 10 ARG 11 LYS 12 ARG 13 ARG 14 VAL 15 LEU 16 PHE 17 THR 18 LYS 19 ALA 20 GLN 21 THR 22 TYR 23 GLU 24 LEU 25 GLU 26 ARG 27 ARG 28 PHE 29 ARG 30 GLN 31 GLN 32 ARG 33 TYR 34 LEU 35 SER 36 ALA 37 PRO 38 GLU 39 ARG 40 GLU 41 HIS 42 LEU 43 ALA 44 SER 45 LEU 46 ILE 47 ARG 48 LEU 49 THR 50 PRO 51 THR 52 GLN 53 VAL 54 LYS 55 ILE 56 TRP 57 PHE 58 GLN 59 ASN 60 HIS 61 ARG 62 TYR 63 LYS 64 THR 65 LYS 66 ARG 67 ALA 68 GLN 69 ASN 70 GLU 71 LYS 72 GLY 73 TYR 74 GLU 75 GLY 76 HIS 77 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-03-16 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 BMRB 4368 "A35T vnd/NK2 homeodomain" 98.70 80 98.68 98.68 8.48e-47 PDB 1NK2 "VndNK-2 HomeodomainDNA COMPLEX, NMR, 20 STRUCTURES" 100.00 77 100.00 100.00 4.17e-48 PDB 1NK3 "VndNK-2 HomeodomainDNA COMPLEX, NMR, MINIMIZED AVERAGE Structure" 100.00 77 100.00 100.00 4.17e-48 PDB 1QRY "Homeobox Protein Vnd (Ventral Nervous System Defective Protein)" 98.70 80 98.68 98.68 8.48e-47 PDB 1VND "VndNK-2 Protein (Homeodomain), Nmr" 100.00 77 100.00 100.00 4.17e-48 EMBL CAA21410 "EG:118B3.1 [Drosophila melanogaster]" 100.00 723 97.40 98.70 9.23e-45 EMBL CAA60619 "VND (ventral nervous system defective) [Drosophila melanogaster]" 100.00 722 98.70 98.70 4.27e-45 GB AAA28617 "regulatory DNA binding protein, partial [Drosophila melanogaster]" 100.00 158 98.70 98.70 5.41e-48 GB AAB34960 "homeobox gene [Drosophila sp.]" 100.00 723 98.70 98.70 3.73e-45 GB AAF45521 "ventral nervous system defective, isoform A [Drosophila melanogaster]" 100.00 723 98.70 98.70 3.97e-45 GB ABI30961 "ventral nervous system defective, isoform B [Drosophila melanogaster]" 100.00 577 98.70 98.70 1.09e-42 GB ADJ13174 "GA19408, partial [Drosophila affinis]" 66.23 169 100.00 100.00 3.46e-27 REF NP_001036253 "ventral nervous system defective, isoform B [Drosophila melanogaster]" 100.00 577 98.70 98.70 1.09e-42 REF NP_476786 "ventral nervous system defective, isoform A [Drosophila melanogaster]" 100.00 723 98.70 98.70 3.97e-45 REF XP_001354499 "vnd [Drosophila pseudoobscura pseudoobscura]" 98.70 740 98.68 98.68 2.06e-42 REF XP_001982405 "GG12796 [Drosophila erecta]" 100.00 735 98.70 98.70 5.39e-45 REF XP_001992446 "GH24198 [Drosophila grimshawi]" 94.81 743 97.26 100.00 1.10e-41 SP P22808 "RecName: Full=Homeobox protein vnd; AltName: Full=Homeobox protein NK-2; AltName: Full=Protein ventral nervous system defective" 100.00 723 98.70 98.70 3.97e-45 stop_ save_ save_DNA+ _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common (+)5'TGTGTCAAGTGGCTGT _Abbreviation_common (+)5'TGTGTCAAGTGGCTGT _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 16 _Mol_residue_sequence TGTGTCAAGTGGCTGT loop_ _Residue_seq_code _Residue_label 1 DT 2 DG 3 DT 4 DG 5 DT 6 DC 7 DA 8 DA 9 DG 10 DT 11 DG 12 DG 13 DC 14 DT 15 DG 16 DT stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_DNA- _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common (-)5'ACAGCCACTTGACACAA _Abbreviation_common (-)5'ACAGCCACTTGACACAA _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 16 _Mol_residue_sequence ACAGCCACTTGACACAA loop_ _Residue_seq_code _Residue_label 1 DA 2 DC 3 DA 4 DG 5 DC 6 DC 7 DA 8 DC 9 DT 10 DT 11 DG 12 DA 13 DC 14 DA 15 DC 16 DA 17 DA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $vnd_NK-2 'fruit fly' 7227 Eukaryota Metazoa Drosophila melanogaster stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $vnd_NK-2 'recombinant technology' 'E. coli' . . . plasmid pET11d $DNA+ 'chemical synthesis' . . . . . . $DNA- 'chemical synthesis' . . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $vnd_NK-2 . mM 1.5 2.0 '[U13C; U-15N]' $DNA+ . mM 1.425 1.9 . $DNA- . mM 1.425 1.9 . NaCl 80 mM . . . D2O 10 % . . . H2O 90 % . . . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $vnd_NK-2 . mM 1.5 2.0 [U-15N] $DNA+ . mM 1.425 1.9 . $DNA- . mM 1.425 1.9 . NaCl 80 mM . . . D2O 10 % . . . H2O 90 % . . . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $vnd_NK-2 . mM 1.5 2.0 '[U-13C; U-15N]' $DNA+ . mM 1.425 1.9 . $DNA- . mM 1.425 1.9 . NaCl 80 mM . . . D2O 100 % . . . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Task 'Fourier transformation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_NOESY-HMQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY-HMQC' _Sample_label . save_ save_1H-13C_NOESY-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C NOESY-HSQC' _Sample_label . save_ save_1H-15N_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY' _Sample_label . save_ save_1H-15N_HMQC-J_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HMQC-J' _Sample_label . save_ save_15N_experiments_in_H2O_5 _Saveframe_category NMR_applied_experiment _Experiment_name '15N experiments in H2O' _Sample_label . save_ save_13C_experiments_in_D2O_6 _Saveframe_category NMR_applied_experiment _Experiment_name '13C experiments in D2O' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY-HMQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HMQC-J' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '15N experiments in H2O' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '13C experiments in D2O' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.2 n/a temperature 308 0.2 K 'ionic strength' 0.08 0.01 M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference _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 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_nmr_chemical_shifts_protein _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $reference _Mol_system_component_name 'vnd/NK-2 homeodomain' _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 . 1 ALA HA H 4.22 0.02 1 2 . 1 ALA HB H 1.63 0.02 1 3 . 1 ALA CB C 19.0 0.4 1 4 . 2 SER H H 8.91 0.02 1 5 . 2 SER HA H 3.93 0.02 1 6 . 2 SER HB2 H 4.48 0.02 2 7 . 2 SER HB3 H 4.56 0.02 2 8 . 2 SER CB C 65.7 0.4 1 9 . 3 ASP H H 8.44 0.02 1 10 . 3 ASP HA H 4.63 0.02 1 11 . 3 ASP HB2 H 2.72 0.02 1 12 . 3 ASP HB3 H 2.72 0.02 1 13 . 3 ASP CA C 54.4 0.4 1 14 . 3 ASP CB C 41.0 0.4 1 15 . 3 ASP N N 122.7 0.2 1 16 . 4 GLY H H 8.32 0.02 1 17 . 4 GLY HA2 H 3.96 0.02 1 18 . 4 GLY HA3 H 3.96 0.02 1 19 . 4 GLY CA C 45.0 0.4 1 20 . 4 GLY N N 109.2 0.2 1 21 . 5 LEU H H 8.09 0.02 1 22 . 5 LEU HA H 4.68 0.02 1 23 . 5 LEU HB2 H 1.58 0.02 4 24 . 5 LEU HB3 H 1.67 0.02 4 25 . 5 LEU HD1 H 0.97 0.02 2 26 . 5 LEU HD2 H 0.99 0.02 2 27 . 5 LEU CA C 53.2 0.4 1 28 . 5 LEU CB C 42.0 0.4 1 29 . 5 LEU CD1 C 23.3 0.4 2 30 . 5 LEU CD2 C 24.9 0.4 2 31 . 5 LEU N N 123.5 0.2 1 32 . 6 PRO HA H 4.68 0.02 1 33 . 6 PRO HB2 H 1.93 0.02 2 34 . 6 PRO HB3 H 2.32 0.02 2 35 . 6 PRO HG2 H 2.07 0.02 1 36 . 6 PRO HG3 H 2.07 0.02 1 37 . 6 PRO HD2 H 3.68 0.02 2 38 . 6 PRO HD3 H 3.87 0.02 2 39 . 6 PRO CA C 63.0 0.4 1 40 . 6 PRO CB C 31.8 0.4 1 41 . 6 PRO CG C 27.2 0.4 1 42 . 6 PRO CD C 50.6 0.4 1 43 . 7 ASN H H 8.43 0.02 1 44 . 7 ASN HA H 4.68 0.02 1 45 . 7 ASN HB2 H 2.80 0.02 2 46 . 7 ASN HB3 H 2.85 0.02 2 47 . 7 ASN HD22 H 6.93 0.02 1 48 . 7 ASN HD21 H 7.61 0.02 1 49 . 7 ASN CA C 53.2 0.4 1 50 . 7 ASN CB C 38.1 0.4 1 51 . 7 ASN N N 119.3 0.2 1 52 . 7 ASN ND2 N 113.4 0.2 1 53 . 8 LYS H H 8.20 0.02 1 54 . 8 LYS HA H 4.31 0.02 1 55 . 8 LYS HB2 H 1.77 0.02 5 56 . 8 LYS HB3 H 1.87 0.02 5 57 . 8 LYS HG2 H 1.48 0.02 5 58 . 8 LYS HG3 H 1.48 0.02 5 59 . 8 LYS HD2 H 1.75 0.02 5 60 . 8 LYS HD3 H 1.75 0.02 5 61 . 8 LYS HE2 H 3.05 0.02 5 62 . 8 LYS HE3 H 3.05 0.02 5 63 . 8 LYS CA C 55.8 0.4 1 64 . 8 LYS CB C 32.8 0.4 5 65 . 8 LYS CG C 24.6 0.4 5 66 . 8 LYS CD C 29.2 0.4 5 67 . 8 LYS CE C 41.7 0.4 5 68 . 8 LYS N N 122.9 0.4 1 69 . 9 LYS H H 8.37 0.02 1 70 . 9 LYS HA H 4.34 0.02 1 71 . 9 LYS HB2 H 1.77 0.02 5 72 . 9 LYS HB3 H 1.87 0.02 5 73 . 9 LYS HG2 H 1.48 0.02 5 74 . 9 LYS HG3 H 1.48 0.02 5 75 . 9 LYS HD2 H 1.75 0.02 5 76 . 9 LYS HD3 H 1.75 0.02 5 77 . 9 LYS HE2 H 3.05 0.02 5 78 . 9 LYS HE3 H 3.05 0.02 5 79 . 9 LYS CA C 55.8 0.4 1 80 . 9 LYS CB C 32.8 0.4 5 81 . 9 LYS CG C 24.6 0.4 5 82 . 9 LYS CD C 29.2 0.4 5 83 . 9 LYS CE C 41.7 0.4 5 84 . 9 LYS N N 124.1 0.2 1 85 . 10 ARG H H 8.44 0.02 1 86 . 10 ARG HA H 4.43 0.02 1 87 . 10 ARG HB2 H 1.79 0.02 2 88 . 10 ARG HB3 H 1.91 0.02 2 89 . 10 ARG HG2 H 1.67 0.02 2 90 . 10 ARG HG3 H 1.73 0.02 2 91 . 10 ARG HD2 H 3.27 0.02 1 92 . 10 ARG HD3 H 3.27 0.02 1 93 . 10 ARG HE H 7.37 0.02 1 94 . 10 ARG CA C 55.5 0.4 1 95 . 10 ARG CB C 31.2 0.4 1 96 . 10 ARG CG C 27.6 0.4 1 97 . 10 ARG CD C 43.3 0.4 1 98 . 10 ARG N N 124.2 0.2 1 99 . 10 ARG NE N 86.2 0.2 1 100 . 11 LYS H H 8.61 0.02 1 101 . 11 LYS HA H 4.35 0.02 1 102 . 11 LYS HB2 H 1.77 0.02 2 103 . 11 LYS HB3 H 1.87 0.02 2 104 . 11 LYS HG2 H 1.52 0.02 1 105 . 11 LYS HG3 H 1.52 0.02 1 106 . 11 LYS HD2 H 1.75 0.02 1 107 . 11 LYS HD3 H 1.75 0.02 1 108 . 11 LYS HE2 H 3.11 0.02 1 109 . 11 LYS HE3 H 3.11 0.02 1 110 . 11 LYS CA C 55.5 0.4 1 111 . 11 LYS CB C 33.5 0.4 1 112 . 11 LYS CG C 24.6 0.4 1 113 . 11 LYS CD C 29.2 0.4 1 114 . 11 LYS CE C 41.7 0.4 1 115 . 11 LYS N N 124.9 0.2 1 116 . 12 ARG H H 8.33 0.02 1 117 . 12 ARG HA H 4.35 0.02 1 118 . 12 ARG HB2 H 1.79 0.02 2 119 . 12 ARG HB3 H 1.81 0.02 2 120 . 12 ARG HG2 H 1.63 0.02 2 121 . 12 ARG HG3 H 1.73 0.02 2 122 . 12 ARG HD2 H 3.27 0.02 1 123 . 12 ARG HD3 H 3.27 0.02 1 124 . 12 ARG HE H 7.38 0.02 1 125 . 12 ARG CA C 55.5 0.4 1 126 . 12 ARG CB C 31.2 0.4 1 127 . 12 ARG CG C 26.9 0.4 1 128 . 12 ARG CD C 43.0 0.4 1 129 . 12 ARG N N 123.2 0.2 1 130 . 12 ARG NE N 87.0 0.2 1 131 . 13 ARG H H 8.44 0.02 1 132 . 13 ARG HA H 4.44 0.02 1 133 . 13 ARG HB2 H 1.81 0.02 2 134 . 13 ARG HB3 H 2.04 0.02 2 135 . 13 ARG HG2 H 1.63 0.02 1 136 . 13 ARG HG3 H 1.63 0.02 1 137 . 13 ARG HD2 H 3.04 0.02 1 138 . 13 ARG HD3 H 3.04 0.02 1 139 . 13 ARG HE H 7.49 0.02 1 140 . 13 ARG HH11 H 6.09 0.02 1 141 . 13 ARG HH12 H 6.09 0.02 1 142 . 13 ARG HH21 H 6.09 0.02 1 143 . 13 ARG HH22 H 6.09 0.02 1 144 . 13 ARG CA C 61.4 0.4 1 145 . 13 ARG CB C 31.1 0.4 1 146 . 13 ARG CG C 26.9 0.4 1 147 . 13 ARG CD C 43.3 0.4 1 148 . 13 ARG N N 125.3 0.2 1 149 . 13 ARG NE N 86.6 0.2 1 150 . 13 ARG NH1 N 72.5 0.2 1 151 . 13 ARG NH2 N 72.5 0.2 1 152 . 14 VAL H H 8.54 0.02 1 153 . 14 VAL HA H 4.17 0.02 1 154 . 14 VAL HB H 2.07 0.02 1 155 . 14 VAL HG1 H 1.01 0.02 2 156 . 14 VAL HG2 H 1.03 0.02 2 157 . 14 VAL CA C 61.4 0.4 1 158 . 14 VAL CB C 33.1 0.4 1 159 . 14 VAL CG1 C 21.0 0.4 1 160 . 14 VAL CG2 C 21.0 0.4 1 161 . 14 VAL N N 128.7 0.2 1 162 . 15 LEU H H 8.02 0.02 1 163 . 15 LEU HA H 4.17 0.02 1 164 . 15 LEU HB2 H 1.44 0.02 2 165 . 15 LEU HB3 H 1.56 0.02 2 166 . 15 LEU HG H 1.50 0.02 2 167 . 15 LEU HD1 H 0.77 0.02 2 168 . 15 LEU HD2 H 0.89 0.02 2 169 . 15 LEU CA C 53.2 0.4 1 170 . 15 LEU CB C 43.0 0.4 1 171 . 15 LEU CG C 27.2 0.4 1 172 . 15 LEU CD1 C 23.0 0.4 2 173 . 15 LEU CD2 C 25.3 0.4 2 174 . 15 LEU N N 125.6 0.2 1 175 . 16 PHE H H 9.45 0.02 1 176 . 16 PHE HA H 5.23 0.02 1 177 . 16 PHE HB2 H 3.11 0.02 2 178 . 16 PHE HB3 H 3.40 0.02 2 179 . 16 PHE HD1 H 7.11 0.02 1 180 . 16 PHE HD2 H 7.11 0.02 1 181 . 16 PHE HE1 H 7.48 0.02 1 182 . 16 PHE HE2 H 7.48 0.02 1 183 . 16 PHE HZ H 7.56 0.02 1 184 . 16 PHE CA C 53.2 0.4 1 185 . 16 PHE CB C 36.8 0.4 1 186 . 16 PHE CD1 C 129.1 0.4 1 187 . 16 PHE CD2 C 129.1 0.4 1 188 . 16 PHE CE1 C 130.4 0.4 1 189 . 16 PHE CE2 C 130.4 0.4 1 190 . 16 PHE CZ C 128.1 0.4 1 191 . 16 PHE N N 125.6 0.2 1 192 . 17 THR H H 9.26 0.02 1 193 . 17 THR HA H 4.44 0.02 1 194 . 17 THR HB H 4.82 0.02 1 195 . 17 THR HG1 H 5.62 0.02 1 196 . 17 THR HG2 H 1.40 0.02 1 197 . 17 THR CA C 60.7 0.4 1 198 . 17 THR CB C 70.6 0.4 1 199 . 17 THR CG2 C 21.6 0.4 1 200 . 17 THR N N 114.8 0.2 1 201 . 18 LYS H H 8.88 0.02 1 202 . 18 LYS HA H 4.11 0.02 1 203 . 18 LYS HB2 H 1.81 0.02 2 204 . 18 LYS HB3 H 1.91 0.02 2 205 . 18 LYS HG2 H 1.50 0.02 2 206 . 18 LYS HG3 H 1.63 0.02 2 207 . 18 LYS HD2 H 1.75 0.02 1 208 . 18 LYS HD3 H 1.75 0.02 1 209 . 18 LYS HE2 H 3.05 0.02 1 210 . 18 LYS HE3 H 3.05 0.02 1 211 . 18 LYS CA C 59.1 0.4 1 212 . 18 LYS CB C 31.5 0.4 1 213 . 18 LYS CG C 25.3 0.4 1 214 . 18 LYS CD C 28.6 0.4 1 215 . 18 LYS CE C 41.7 0.4 1 216 . 18 LYS N N 121.8 0.2 1 217 . 19 ALA H H 8.18 0.02 1 218 . 19 ALA HA H 4.21 0.02 1 219 . 19 ALA HB H 1.45 0.02 1 220 . 19 ALA CA C 54.8 0.4 1 221 . 19 ALA CB C 18.0 0.4 1 222 . 19 ALA N N 121.1 0.2 1 223 . 20 GLN H H 7.74 0.02 1 224 . 20 GLN HA H 3.75 0.02 1 225 . 20 GLN HB2 H 1.39 0.02 2 226 . 20 GLN HB3 H 2.56 0.02 2 227 . 20 GLN HG2 H 2.43 0.02 2 228 . 20 GLN HG3 H 2.56 0.02 2 229 . 20 GLN HE22 H 6.32 0.02 1 230 . 20 GLN HE21 H 7.61 0.02 1 231 . 20 GLN CA C 59.1 0.4 1 232 . 20 GLN CB C 28.0 0.4 1 233 . 20 GLN CG C 34.8 0.4 1 234 . 20 GLN N N 118.6 0.2 1 235 . 20 GLN NE2 N 110.6 0.2 1 236 . 21 THR H H 8.67 0.02 1 237 . 21 THR HA H 3.58 0.02 1 238 . 21 THR HB H 4.28 0.02 1 239 . 21 THR HG2 H 1.42 0.02 1 240 . 21 THR CA C 67.0 0.4 1 241 . 21 THR CB C 68.3 0.4 1 242 . 21 THR CG2 C 22.6 0.4 1 243 . 21 THR N N 115.1 0.2 1 244 . 22 TYR H H 8.59 0.02 1 245 . 22 TYR HA H 4.23 0.02 1 246 . 22 TYR HB2 H 3.07 0.02 2 247 . 22 TYR HB3 H 3.27 0.02 2 248 . 22 TYR HD1 H 7.15 0.02 1 249 . 22 TYR HD2 H 7.15 0.02 1 250 . 22 TYR HE1 H 6.81 0.02 1 251 . 22 TYR HE2 H 6.81 0.02 1 252 . 22 TYR CA C 61.1 0.4 1 253 . 22 TYR CB C 38.1 0.4 1 254 . 22 TYR CD1 C 132.0 0.4 1 255 . 22 TYR CD2 C 132.0 0.4 1 256 . 22 TYR CE1 C 116.8 0.4 1 257 . 22 TYR CE2 C 116.8 0.4 1 258 . 22 TYR N N 121.8 0.2 1 259 . 23 GLU H H 7.41 0.02 1 260 . 23 GLU HA H 4.09 0.02 1 261 . 23 GLU HB2 H 1.91 0.02 2 262 . 23 GLU HB3 H 2.03 0.02 2 263 . 23 GLU HG2 H 2.22 0.02 2 264 . 23 GLU HG3 H 2.52 0.02 2 265 . 23 GLU CA C 57.8 0.4 1 266 . 23 GLU CB C 29.5 0.4 1 267 . 23 GLU CG C 34.4 0.4 1 268 . 23 GLU N N 118.6 0.2 1 269 . 24 LEU H H 7.80 0.02 1 270 . 24 LEU HA H 3.45 0.02 1 271 . 24 LEU HB2 H -1.29 0.02 2 272 . 24 LEU HB3 H 0.66 0.02 2 273 . 24 LEU HG H 1.08 0.02 1 274 . 24 LEU HD1 H -0.44 0.02 2 275 . 24 LEU HD2 H 0.52 0.02 2 276 . 24 LEU CA C 58.4 0.4 1 277 . 24 LEU CB C 38.3 0.4 1 278 . 24 LEU CG C 25.6 0.4 1 279 . 24 LEU CD1 C 23.0 0.4 2 280 . 24 LEU CD2 C 23.3 0.4 2 281 . 24 LEU N N 122.8 0.2 1 282 . 25 GLU H H 8.40 0.02 1 283 . 25 GLU HA H 3.93 0.02 1 284 . 25 GLU HB2 H 1.99 0.02 2 285 . 25 GLU HB3 H 2.11 0.02 2 286 . 25 GLU HG2 H 2.28 0.02 2 287 . 25 GLU HG3 H 2.56 0.02 2 288 . 25 GLU CA C 59.7 0.4 1 289 . 25 GLU CB C 29.2 0.4 1 290 . 25 GLU CG C 36.4 0.4 1 291 . 25 GLU N N 118.3 0.2 1 292 . 26 ARG H H 8.10 0.02 1 293 . 26 ARG HA H 3.85 0.02 1 294 . 26 ARG HB2 H 1.63 0.02 2 295 . 26 ARG HB3 H 1.77 0.02 2 296 . 26 ARG HG2 H 1.44 0.02 2 297 . 26 ARG HG3 H 1.54 0.02 2 298 . 26 ARG HD2 H 2.97 0.02 2 299 . 26 ARG HD3 H 3.15 0.02 2 300 . 26 ARG HE H 7.51 0.02 1 301 . 26 ARG HH11 H 6.80 0.02 5 302 . 26 ARG HH12 H 6.80 0.02 5 303 . 26 ARG HH21 H 6.80 0.02 5 304 . 26 ARG HH22 H 6.80 0.02 5 305 . 26 ARG CA C 59.1 0.4 1 306 . 26 ARG CB C 30.2 0.4 1 307 . 26 ARG CG C 27.2 0.4 1 308 . 26 ARG CD C 43.3 0.4 1 309 . 26 ARG N N 120.0 0.2 1 310 . 26 ARG NE N 85.4 0.2 1 311 . 26 ARG NH1 N 73.3 0.2 5 312 . 26 ARG NH2 N 73.3 0.2 5 313 . 27 ARG H H 7.88 0.02 1 314 . 27 ARG HA H 4.29 0.02 1 315 . 27 ARG HB2 H 2.09 0.02 2 316 . 27 ARG HB3 H 2.26 0.02 2 317 . 27 ARG HG2 H 1.75 0.02 2 318 . 27 ARG HG3 H 1.87 0.02 2 319 . 27 ARG HD2 H 3.38 0.02 2 320 . 27 ARG HD3 H 3.48 0.02 2 321 . 27 ARG HE H 7.75 0.02 1 322 . 27 ARG CA C 56.8 0.4 1 323 . 27 ARG CB C 28.9 0.4 1 324 . 27 ARG CG C 26.9 0.4 1 325 . 27 ARG CD C 41.4 0.4 1 326 . 27 ARG N N 119.7 0.2 1 327 . 27 ARG NE N 85.8 0.2 1 328 . 28 PHE H H 8.89 0.02 1 329 . 28 PHE HA H 4.82 0.02 1 330 . 28 PHE HB2 H 3.13 0.02 2 331 . 28 PHE HB3 H 3.20 0.02 2 332 . 28 PHE HD1 H 7.16 0.02 1 333 . 28 PHE HD2 H 7.16 0.02 1 334 . 28 PHE HE1 H 7.37 0.02 1 335 . 28 PHE HE2 H 7.37 0.02 1 336 . 28 PHE HZ H 6.92 0.02 1 337 . 28 PHE CA C 59.8 0.4 1 338 . 28 PHE CB C 39.6 0.4 1 339 . 28 PHE CD1 C 131.7 0.4 1 340 . 28 PHE CD2 C 131.7 0.4 1 341 . 28 PHE CE1 C 129.7 0.4 1 342 . 28 PHE CE2 C 129.7 0.4 1 343 . 28 PHE CZ C 127.5 0.4 1 344 . 28 PHE N N 123.2 0.2 1 345 . 29 ARG H H 7.82 0.02 1 346 . 29 ARG HA H 4.01 0.02 1 347 . 29 ARG HB2 H 1.97 0.02 1 348 . 29 ARG HB3 H 1.97 0.02 1 349 . 29 ARG HG2 H 1.77 0.02 2 350 . 29 ARG HG3 H 2.01 0.02 2 351 . 29 ARG HD2 H 3.23 0.02 2 352 . 29 ARG HD3 H 3.30 0.02 2 353 . 29 ARG HE H 7.48 0.02 1 354 . 29 ARG CA C 58.1 0.4 1 355 . 29 ARG CB C 30.2 0.4 1 356 . 29 ARG CG C 27.9 0.4 1 357 . 29 ARG CD C 43.3 0.4 1 358 . 29 ARG N N 114.8 0.2 1 359 . 29 ARG NE N 86.6 0.2 1 360 . 30 GLN H H 7.52 0.02 1 361 . 30 GLN HA H 4.37 0.02 1 362 . 30 GLN HB2 H 2.28 0.02 2 363 . 30 GLN HB3 H 2.34 0.02 2 364 . 30 GLN HG2 H 2.42 0.02 2 365 . 30 GLN HG3 H 2.60 0.02 2 366 . 30 GLN HE22 H 6.79 0.02 1 367 . 30 GLN HE21 H 7.44 0.02 1 368 . 30 GLN CA C 56.5 0.4 1 369 . 30 GLN CB C 30.2 0.4 1 370 . 30 GLN CG C 33.5 0.4 1 371 . 30 GLN N N 116.5 0.2 1 372 . 30 GLN NE2 N 111.6 0.2 1 373 . 31 GLN H H 8.47 0.02 1 374 . 31 GLN HA H 4.54 0.02 1 375 . 31 GLN HB2 H 2.07 0.02 2 376 . 31 GLN HB3 H 2.17 0.02 2 377 . 31 GLN HG2 H 2.40 0.02 1 378 . 31 GLN HG3 H 2.40 0.02 1 379 . 31 GLN HE22 H 7.65 0.02 1 380 . 31 GLN HE21 H 7.72 0.02 1 381 . 31 GLN CA C 55.2 0.4 1 382 . 31 GLN CB C 32.1 0.4 1 383 . 31 GLN CG C 34.1 0.4 1 384 . 31 GLN N N 120.7 0.2 1 385 . 31 GLN NE2 N 115.1 0.2 1 386 . 32 ARG H H 8.24 0.02 1 387 . 32 ARG HA H 3.95 0.02 1 388 . 32 ARG HB2 H 1.44 0.02 2 389 . 32 ARG HB3 H 1.58 0.02 2 390 . 32 ARG HG2 H 0.89 0.02 2 391 . 32 ARG HG3 H 1.42 0.02 2 392 . 32 ARG HD2 H 2.91 0.02 2 393 . 32 ARG HD3 H 3.03 0.02 2 394 . 32 ARG HE H 7.21 0.02 1 395 . 32 ARG CA C 56.8 0.4 1 396 . 32 ARG CB C 31.2 0.4 1 397 . 32 ARG CG C 27.9 0.4 1 398 . 32 ARG CD C 43.0 0.4 1 399 . 32 ARG N N 120.0 0.2 1 400 . 32 ARG NE N 110.8 0.2 1 401 . 33 TYR H H 7.64 0.02 1 402 . 33 TYR HA H 4.70 0.02 1 403 . 33 TYR HB2 H 2.77 0.02 2 404 . 33 TYR HB3 H 3.05 0.02 2 405 . 33 TYR HD1 H 7.30 0.02 1 406 . 33 TYR HD2 H 7.30 0.02 1 407 . 33 TYR HE1 H 6.86 0.02 1 408 . 33 TYR HE2 H 6.86 0.02 1 409 . 33 TYR CA C 56.5 0.4 1 410 . 33 TYR CB C 41.0 0.4 1 411 . 33 TYR CD1 C 132.6 0.4 1 412 . 33 TYR CD2 C 132.6 0.4 1 413 . 33 TYR CE1 C 116.1 0.4 1 414 . 33 TYR CE2 C 116.1 0.4 1 415 . 33 TYR N N 114.4 0.2 1 416 . 34 LEU H H 8.32 0.02 1 417 . 34 LEU HA H 4.73 0.02 1 418 . 34 LEU HB2 H 1.10 0.02 2 419 . 34 LEU HB3 H 1.36 0.02 2 420 . 34 LEU HG H 0.79 0.02 1 421 . 34 LEU HD1 H 0.13 0.02 2 422 . 34 LEU HD2 H 0.48 0.02 2 423 . 34 LEU CA C 52.9 0.4 1 424 . 34 LEU CB C 45.6 0.4 1 425 . 34 LEU CG C 26.6 0.4 1 426 . 34 LEU CD1 C 26.2 0.4 2 427 . 34 LEU CD2 C 23.3 0.4 2 428 . 34 LEU N N 121.5 0.2 1 429 . 35 SER H H 9.18 0.02 1 430 . 35 SER HA H 4.62 0.02 1 431 . 35 SER HB2 H 4.07 0.02 2 432 . 35 SER HB3 H 4.25 0.02 2 433 . 35 SER CA C 57.1 0.4 1 434 . 35 SER CB C 64.7 0.4 1 435 . 35 SER N N 121.5 0.2 1 436 . 36 ALA H H 9.32 0.02 1 437 . 36 ALA HA H 4.17 0.02 1 438 . 36 ALA HB H 1.65 0.02 1 439 . 36 ALA CA C 57.5 0.4 1 440 . 36 ALA CB C 15.4 0.4 1 441 . 36 ALA N N 124.2 0.2 1 442 . 37 PRO HA H 4.40 0.02 1 443 . 37 PRO HB2 H 1.82 0.02 2 444 . 37 PRO HB3 H 2.36 0.02 2 445 . 37 PRO HG2 H 2.05 0.02 2 446 . 37 PRO HG3 H 2.15 0.02 2 447 . 37 PRO HD2 H 3.83 0.02 2 448 . 37 PRO HD3 H 3.95 0.02 2 449 . 37 PRO CA C 66.0 0.4 1 450 . 37 PRO CB C 30.9 0.4 1 451 . 37 PRO CG C 28.7 0.4 1 452 . 37 PRO CD C 49.6 0.4 1 453 . 38 GLU H H 7.13 0.02 1 454 . 38 GLU HA H 4.13 0.02 1 455 . 38 GLU HB2 H 1.93 0.02 2 456 . 38 GLU HB3 H 2.34 0.02 2 457 . 38 GLU HG2 H 2.22 0.02 2 458 . 38 GLU HG3 H 2.36 0.02 2 459 . 38 GLU CA C 58.8 0.4 1 460 . 38 GLU CB C 30.9 0.4 1 461 . 38 GLU CG C 37.4 0.4 1 462 . 38 GLU N N 117.6 0.2 1 463 . 39 ARG H H 8.77 0.02 1 464 . 39 ARG HA H 3.86 0.02 1 465 . 39 ARG HB2 H 1.91 0.02 2 466 . 39 ARG HB3 H 2.12 0.02 2 467 . 39 ARG HG2 H 1.44 0.02 2 468 . 39 ARG HG3 H 1.79 0.02 2 469 . 39 ARG HD2 H 3.25 0.02 2 470 . 39 ARG HD3 H 3.45 0.02 2 471 . 39 ARG HE H 7.76 0.02 1 472 . 39 ARG CA C 59.8 0.4 1 473 . 39 ARG CB C 30.9 0.4 1 474 . 39 ARG CG C 28.3 0.4 1 475 . 39 ARG CD C 44.0 0.4 1 476 . 39 ARG N N 122.1 0.2 1 477 . 39 ARG NE N 82.7 0.2 1 478 . 40 GLU H H 8.37 0.02 1 479 . 40 GLU HA H 3.87 0.02 1 480 . 40 GLU HB2 H 2.17 0.02 2 481 . 40 GLU HB3 H 2.45 0.02 2 482 . 40 GLU HG2 H 2.26 0.02 2 483 . 40 GLU HG3 H 2.50 0.02 2 484 . 40 GLU CA C 59.8 0.4 1 485 . 40 GLU CB C 28.9 0.4 1 486 . 40 GLU CG C 36.1 0.4 1 487 . 40 GLU N N 120.4 0.2 1 488 . 41 HIS H H 8.09 0.02 1 489 . 41 HIS HA H 4.47 0.02 1 490 . 41 HIS HB2 H 3.25 0.02 2 491 . 41 HIS HB3 H 3.32 0.02 2 492 . 41 HIS HD2 H 7.20 0.02 1 493 . 41 HIS HE1 H 8.37 0.02 1 494 . 41 HIS CA C 58.4 0.4 1 495 . 41 HIS CB C 29.2 0.4 1 496 . 41 HIS CD2 C 118.4 0.4 1 497 . 41 HIS CE1 C 134.6 0.4 1 498 . 41 HIS N N 119.3 0.2 1 499 . 42 LEU H H 8.13 0.02 1 500 . 42 LEU HA H 4.07 0.02 1 501 . 42 LEU HB2 H 1.58 0.02 2 502 . 42 LEU HB3 H 1.81 0.02 2 503 . 42 LEU HG H 1.44 0.02 1 504 . 42 LEU HD1 H 0.93 0.02 2 505 . 42 LEU HD2 H 0.98 0.02 2 506 . 42 LEU CA C 57.5 0.4 1 507 . 42 LEU CB C 41.7 0.4 1 508 . 42 LEU CG C 27.2 0.4 1 509 . 42 LEU CD1 C 23.3 0.4 2 510 . 42 LEU CD2 C 23.0 0.4 2 511 . 42 LEU N N 121.4 0.2 1 512 . 43 ALA H H 8.35 0.02 1 513 . 43 ALA HA H 3.53 0.02 1 514 . 43 ALA HB H 1.40 0.02 1 515 . 43 ALA CA C 56.1 0.4 1 516 . 43 ALA CB C 17.7 0.4 1 517 . 43 ALA N N 119.7 0.2 1 518 . 44 SER H H 7.66 0.02 1 519 . 44 SER HA H 4.27 0.02 1 520 . 44 SER HB2 H 4.03 0.02 1 521 . 44 SER HB3 H 4.03 0.02 1 522 . 44 SER CA C 60.7 0.4 1 523 . 44 SER CB C 66.0 0.4 1 524 . 44 SER N N 111.3 0.2 1 525 . 45 LEU H H 7.60 0.02 1 526 . 45 LEU HA H 4.15 0.02 1 527 . 45 LEU HB2 H 1.69 0.02 2 528 . 45 LEU HB3 H 1.75 0.02 2 529 . 45 LEU HG H 1.52 0.02 1 530 . 45 LEU HD1 H 0.77 0.02 2 531 . 45 LEU HD2 H 0.79 0.02 2 532 . 45 LEU CA C 57.5 0.4 1 533 . 45 LEU CB C 42.3 0.4 1 534 . 45 LEU CG C 26.2 0.4 1 535 . 45 LEU CD1 C 23.3 0.4 2 536 . 45 LEU CD2 C 23.9 0.4 2 537 . 45 LEU N N 122.5 0.2 1 538 . 46 ILE H H 7.58 0.02 1 539 . 46 ILE HA H 4.52 0.02 1 540 . 46 ILE HB H 2.15 0.02 1 541 . 46 ILE HG12 H 0.99 0.02 2 542 . 46 ILE HG13 H 1.54 0.02 2 543 . 46 ILE HG2 H 0.85 0.02 1 544 . 46 ILE HD1 H 0.52 0.02 1 545 . 46 ILE CA C 60.4 0.4 1 546 . 46 ILE CB C 38.1 0.4 1 547 . 46 ILE CG1 C 23.6 0.4 1 548 . 46 ILE CG2 C 17.0 0.4 1 549 . 46 ILE CD1 C 14.7 0.4 1 550 . 46 ILE N N 108.1 0.2 1 551 . 47 ARG H H 7.99 0.02 1 552 . 47 ARG HA H 3.97 0.02 1 553 . 47 ARG HB2 H 1.95 0.02 2 554 . 47 ARG HB3 H 2.13 0.02 2 555 . 47 ARG HG2 H 1.56 0.02 1 556 . 47 ARG HG3 H 1.56 0.02 1 557 . 47 ARG HD2 H 3.22 0.02 1 558 . 47 ARG HD3 H 3.22 0.02 1 559 . 47 ARG HE H 7.14 0.02 1 560 . 47 ARG CA C 57.1 0.4 1 561 . 47 ARG CB C 25.9 0.4 1 562 . 47 ARG CG C 27.2 0.4 1 563 . 47 ARG CD C 43.0 0.4 1 564 . 47 ARG N N 119.7 0.2 1 565 . 47 ARG NE N 87.0 0.2 1 566 . 48 LEU H H 7.78 0.02 1 567 . 48 LEU HA H 4.84 0.02 1 568 . 48 LEU HB2 H 1.01 0.02 2 569 . 48 LEU HB3 H 1.60 0.02 2 570 . 48 LEU HG H 1.18 0.02 1 571 . 48 LEU HD1 H -0.07 0.02 2 572 . 48 LEU HD2 H 0.48 0.02 2 573 . 48 LEU CA C 52.9 0.4 1 574 . 48 LEU CB C 46.6 0.4 1 575 . 48 LEU CG C 26.9 0.4 1 576 . 48 LEU CD1 C 25.3 0.4 2 577 . 48 LEU CD2 C 23.0 0.4 2 578 . 48 LEU N N 120.0 0.2 1 579 . 49 THR H H 9.00 0.02 1 580 . 49 THR HA H 4.92 0.02 1 581 . 49 THR HB H 4.86 0.02 1 582 . 49 THR HG1 H 5.77 0.02 1 583 . 49 THR HG2 H 1.34 0.02 1 584 . 49 THR CA C 59.8 0.4 1 585 . 49 THR CB C 68.3 0.4 1 586 . 49 THR CG2 C 21.3 0.4 1 587 . 49 THR N N 110.6 0.2 1 588 . 50 PRO HA H 4.02 0.02 1 589 . 50 PRO HB2 H 2.24 0.02 2 590 . 50 PRO HB3 H 2.27 0.02 2 591 . 50 PRO HG2 H 2.03 0.02 2 592 . 50 PRO HG3 H 2.12 0.02 2 593 . 50 PRO HD2 H 4.00 0.02 2 594 . 50 PRO HD3 H 4.12 0.02 2 595 . 50 PRO CA C 66.1 0.4 1 596 . 50 PRO CB C 31.8 0.4 1 597 . 50 PRO CG C 28.9 0.4 1 598 . 50 PRO CD C 49.9 0.2 1 599 . 51 THR H H 8.03 0.02 1 600 . 51 THR HA H 3.97 0.02 1 601 . 51 THR HB H 4.17 0.02 1 602 . 51 THR HG2 H 1.40 0.02 1 603 . 51 THR CA C 67.3 0.4 1 604 . 51 THR CB C 68.6 0.4 1 605 . 51 THR CG2 C 21.6 0.4 1 606 . 51 THR N N 114.8 0.2 1 607 . 52 GLN H H 8.20 0.02 1 608 . 52 GLN HA H 4.32 0.02 1 609 . 52 GLN HB2 H 2.04 0.02 9 610 . 52 GLN HB3 H 3.39 0.02 9 611 . 52 GLN HG2 H 2.66 0.02 2 612 . 52 GLN HG3 H 2.73 0.02 2 613 . 52 GLN HE22 H 6.85 0.02 1 614 . 52 GLN HE21 H 8.82 0.02 1 615 . 52 GLN CA C 60.0 0.4 9 616 . 52 GLN CB C 29.3 0.4 9 617 . 52 GLN CG C 29.5 0.4 1 618 . 52 GLN N N 122.5 0.2 1 619 . 52 GLN NE2 N 113.4 0.2 1 620 . 53 VAL H H 7.96 0.02 1 621 . 53 VAL HA H 3.74 0.02 1 622 . 53 VAL HB H 2.27 0.02 1 623 . 53 VAL HG1 H 0.91 0.02 2 624 . 53 VAL HG2 H 1.00 0.02 2 625 . 53 VAL CA C 67.6 0.4 1 626 . 53 VAL CB C 31.8 0.4 1 627 . 53 VAL CG1 C 26.9 0.4 2 628 . 53 VAL CG2 C 23.0 0.4 2 629 . 53 VAL N N 119.7 0.2 1 630 . 54 LYS H H 8.59 0.02 1 631 . 54 LYS HA H 4.11 0.02 1 632 . 54 LYS HB2 H 1.80 0.02 2 633 . 54 LYS HB3 H 1.85 0.02 2 634 . 54 LYS HG2 H 1.52 0.02 1 635 . 54 LYS HG3 H 1.52 0.02 1 636 . 54 LYS HD2 H 1.80 0.02 2 637 . 54 LYS HD3 H 1.93 0.02 2 638 . 54 LYS HE2 H 2.93 0.02 2 639 . 54 LYS HE3 H 3.17 0.02 2 640 . 54 LYS CA C 59.8 0.4 1 641 . 54 LYS CB C 32.8 0.4 1 642 . 54 LYS CD C 29.2 0.4 1 643 . 54 LYS CE C 41.0 0.4 1 644 . 54 LYS N N 121.8 0.2 1 645 . 55 ILE H H 9.08 0.02 1 646 . 55 ILE HA H 3.99 0.02 1 647 . 55 ILE HB H 2.52 0.02 1 648 . 55 ILE HG12 H 1.63 0.02 2 649 . 55 ILE HG13 H 1.87 0.02 2 650 . 55 ILE HG2 H 1.18 0.02 1 651 . 55 ILE HD1 H 0.78 0.02 1 652 . 55 ILE CA C 61.1 0.4 1 653 . 55 ILE CB C 35.8 0.4 1 654 . 55 ILE CG1 C 27.2 0.4 1 655 . 55 ILE CG2 C 18.4 0.4 1 656 . 55 ILE CD1 C 9.2 0.4 1 657 . 55 ILE N N 122.1 0.2 1 658 . 56 TRP H H 8.88 0.02 1 659 . 56 TRP HA H 5.21 0.02 1 660 . 56 TRP HB2 H 3.67 0.02 2 661 . 56 TRP HB3 H 3.74 0.02 2 662 . 56 TRP HD1 H 7.62 0.02 1 663 . 56 TRP HE1 H 10.70 0.02 1 664 . 56 TRP HE3 H 6.87 0.02 1 665 . 56 TRP HZ2 H 6.81 0.02 1 666 . 56 TRP HZ3 H 5.55 0.02 1 667 . 56 TRP HH2 H 5.74 0.02 1 668 . 56 TRP CA C 62.2 0.4 1 669 . 56 TRP CB C 29.3 0.4 1 670 . 56 TRP CD1 C 127.5 0.4 1 671 . 56 TRP CE3 C 120.0 0.4 1 672 . 56 TRP CZ2 C 112.6 0.4 1 673 . 56 TRP CZ3 C 119.0 0.4 1 674 . 56 TRP CH2 C 121.3 0.4 1 675 . 56 TRP N N 125.6 0.2 1 676 . 56 TRP NE1 N 132.7 0.2 1 677 . 57 PHE H H 9.03 0.02 1 678 . 57 PHE HA H 3.99 0.02 1 679 . 57 PHE HB2 H 3.39 0.02 2 680 . 57 PHE HB3 H 3.56 0.02 2 681 . 57 PHE HD1 H 7.87 0.02 1 682 . 57 PHE HD2 H 7.87 0.02 1 683 . 57 PHE HE1 H 7.62 0.02 1 684 . 57 PHE HE2 H 7.62 0.02 1 685 . 57 PHE HZ H 7.18 0.02 1 686 . 57 PHE CA C 62.2 0.4 1 687 . 57 PHE CB C 38.6 0.4 1 688 . 57 PHE CD1 C 130.4 0.4 1 689 . 57 PHE CD2 C 130.4 0.4 1 690 . 57 PHE CE1 C 131.7 0.4 1 691 . 57 PHE CE2 C 131.7 0.4 1 692 . 57 PHE CZ C 128.4 0.4 1 693 . 57 PHE N N 121.4 0.4 1 694 . 58 GLN H H 8.13 0.02 1 695 . 58 GLN HA H 4.05 0.02 1 696 . 58 GLN HB2 H 2.38 0.02 4 697 . 58 GLN HB3 H 2.50 0.02 4 698 . 58 GLN HG2 H 2.32 0.02 4 699 . 58 GLN HG3 H 2.32 0.02 4 700 . 58 GLN HE22 H 7.53 0.02 1 701 . 58 GLN HE21 H 8.39 0.02 1 702 . 58 GLN CA C 60.4 0.4 1 703 . 58 GLN CB C 30.2 0.4 9 704 . 58 GLN CG C 32.5 0.4 9 705 . 58 GLN N N 120.7 0.2 1 706 . 58 GLN NE2 N 116.9 0.2 1 707 . 59 ASN H H 9.41 0.02 1 708 . 59 ASN HA H 4.86 0.02 1 709 . 59 ASN HB2 H 2.84 0.02 2 710 . 59 ASN HB3 H 2.98 0.02 2 711 . 59 ASN HD22 H 8.99 0.02 1 712 . 59 ASN HD21 H 9.26 0.02 1 713 . 59 ASN CA C 54.8 0.4 1 714 . 59 ASN CB C 38.3 0.4 1 715 . 59 ASN N N 120.0 0.2 1 716 . 59 ASN ND2 N 124.2 0.2 1 717 . 60 HIS H H 8.84 0.02 1 718 . 60 HIS HA H 3.60 0.02 1 719 . 60 HIS HB2 H 1.47 0.02 2 720 . 60 HIS HB3 H 1.69 0.02 2 721 . 60 HIS HD2 H 5.43 0.02 1 722 . 60 HIS HE1 H 8.20 0.02 1 723 . 60 HIS CA C 59.4 0.4 1 724 . 60 HIS CB C 25.6 0.4 1 725 . 60 HIS CD2 C 117.1 0.4 1 726 . 60 HIS CE1 C 136.2 0.4 1 727 . 60 HIS N N 120.7 0.2 1 728 . 61 ARG H H 8.67 0.02 1 729 . 61 ARG HA H 4.13 0.02 1 730 . 61 ARG HB2 H 1.95 0.02 2 731 . 61 ARG HB3 H 2.28 0.02 2 732 . 61 ARG HG2 H 1.41 0.02 2 733 . 61 ARG HG3 H 1.65 0.02 2 734 . 61 ARG HD2 H 2.52 0.02 2 735 . 61 ARG HD3 H 2.93 0.02 2 736 . 61 ARG HE H 8.26 0.02 1 737 . 61 ARG HH11 H 7.68 0.02 1 738 . 61 ARG HH12 H 7.68 0.02 1 739 . 61 ARG HH21 H 7.68 0.02 1 740 . 61 ARG HH22 H 7.68 0.02 1 741 . 61 ARG CA C 61.4 0.4 1 742 . 61 ARG CB C 30.5 0.4 1 743 . 61 ARG CG C 28.2 0.4 1 744 . 61 ARG CD C 43.1 0.4 1 745 . 61 ARG N N 123.2 0.2 1 746 . 61 ARG NE N 86.6 0.2 1 747 . 61 ARG NH1 N 76.4 0.2 1 748 . 61 ARG NH2 N 76.4 0.2 1 749 . 62 TYR H H 7.43 0.02 1 750 . 62 TYR HA H 4.46 0.02 1 751 . 62 TYR HB2 H 3.26 0.02 2 752 . 62 TYR HB3 H 3.34 0.02 2 753 . 62 TYR HD1 H 7.34 0.02 1 754 . 62 TYR HD2 H 7.34 0.02 1 755 . 62 TYR HE1 H 6.80 0.02 1 756 . 62 TYR HE2 H 6.80 0.02 1 757 . 62 TYR CA C 61.7 0.4 1 758 . 62 TYR CB C 38.6 0.4 1 759 . 62 TYR CD1 C 133.0 0.4 1 760 . 62 TYR CD2 C 133.0 0.4 1 761 . 62 TYR CE1 C 116.5 0.4 1 762 . 62 TYR CE2 C 116.5 0.4 1 763 . 62 TYR N N 120.4 0.2 1 764 . 63 LYS H H 8.15 0.02 1 765 . 63 LYS HA H 3.74 0.02 1 766 . 63 LYS HB2 H 1.63 0.02 2 767 . 63 LYS HB3 H 1.68 0.02 2 768 . 63 LYS HG2 H 1.40 0.02 2 769 . 63 LYS HG3 H 1.60 0.02 2 770 . 63 LYS HD2 H 1.41 0.02 2 771 . 63 LYS HD3 H 1.52 0.02 2 772 . 63 LYS HE2 H 2.70 0.02 2 773 . 63 LYS HE3 H 2.79 0.02 2 774 . 63 LYS CA C 58.8 0.4 1 775 . 63 LYS CB C 32.5 0.4 1 776 . 63 LYS CG C 24.9 0.4 1 777 . 63 LYS CD C 28.9 0.4 1 778 . 63 LYS CE C 41.0 0.4 1 779 . 63 LYS N N 117.9 0.2 1 780 . 64 THR H H 7.72 0.02 1 781 . 64 THR HA H 4.07 0.02 1 782 . 64 THR HB H 4.33 0.02 1 783 . 64 THR HG2 H 1.22 0.02 1 784 . 64 THR CA C 64.7 0.4 1 785 . 64 THR CB C 69.3 0.4 1 786 . 64 THR CG2 C 21.3 0.4 1 787 . 64 THR N N 112.3 0.2 1 788 . 65 LYS H H 7.79 0.02 1 789 . 65 LYS HA H 4.11 0.02 1 790 . 65 LYS HB2 H 1.89 0.02 2 791 . 65 LYS HB3 H 1.97 0.02 2 792 . 65 LYS HG2 H 1.38 0.02 2 793 . 65 LYS HG3 H 1.44 0.02 2 794 . 65 LYS HD2 H 1.68 0.02 2 795 . 65 LYS HD3 H 1.71 0.02 2 796 . 65 LYS HE2 H 2.95 0.02 2 797 . 65 LYS HE3 H 3.03 0.02 2 798 . 65 LYS CA C 58.8 0.4 1 799 . 65 LYS CB C 30.8 0.4 1 800 . 65 LYS CG C 25.2 0.4 1 801 . 65 LYS CD C 28.9 0.4 1 802 . 65 LYS CE C 41.0 0.4 1 803 . 65 LYS N N 124.2 0.2 1 804 . 66 ARG H H 7.69 0.02 1 805 . 66 ARG HA H 4.05 0.02 1 806 . 66 ARG HB2 H 1.46 0.02 2 807 . 66 ARG HB3 H 1.71 0.02 2 808 . 66 ARG HG2 H 1.44 0.02 2 809 . 66 ARG HG3 H 1.46 0.02 2 810 . 66 ARG HD2 H 2.93 0.02 2 811 . 66 ARG HD3 H 2.95 0.02 2 812 . 66 ARG HE H 7.17 0.02 1 813 . 66 ARG HH11 H 6.66 0.02 5 814 . 66 ARG HH12 H 6.66 0.02 5 815 . 66 ARG HH21 H 6.66 0.02 5 816 . 66 ARG HH22 H 6.66 0.02 5 817 . 66 ARG CA C 57.1 0.4 1 818 . 66 ARG CB C 29.9 0.4 1 819 . 66 ARG CG C 26.9 0.4 1 820 . 66 ARG CD C 43.0 0.4 1 821 . 66 ARG N N 119.3 0.2 1 822 . 66 ARG NE N 86.6 0.2 1 823 . 66 ARG NH1 N 72.9 0.2 5 824 . 66 ARG NH2 N 72.9 0.2 5 825 . 67 ALA H H 7.63 0.02 1 826 . 67 ALA HA H 4.23 0.02 1 827 . 67 ALA HB H 1.43 0.02 1 828 . 67 ALA CA C 53.2 0.4 1 829 . 67 ALA CB C 18.4 0.4 1 830 . 67 ALA N N 122.1 0.2 1 831 . 68 GLN H H 7.90 0.02 1 832 . 68 GLN HA H 4.19 0.02 1 833 . 68 GLN HB2 H 2.11 0.02 2 834 . 68 GLN HB3 H 2.15 0.02 2 835 . 68 GLN HG2 H 2.40 0.02 2 836 . 68 GLN HG3 H 2.44 0.02 2 837 . 68 GLN HE22 H 6.81 0.02 1 838 . 68 GLN HE21 H 7.45 0.02 1 839 . 68 GLN CA C 56.5 0.4 1 840 . 68 GLN CB C 28.9 0.4 1 841 . 68 GLN CG C 33.5 0.4 1 842 . 68 GLN N N 118.3 0.2 1 843 . 68 GLN NE2 N 112.3 0.2 1 844 . 69 ASN H H 8.10 0.02 1 845 . 69 ASN HA H 4.70 0.02 1 846 . 69 ASN HB2 H 2.79 0.02 2 847 . 69 ASN HB3 H 2.87 0.02 2 848 . 69 ASN HD22 H 6.87 0.02 1 849 . 69 ASN HD21 H 7.60 0.02 1 850 . 69 ASN CA C 53.5 0.4 1 851 . 69 ASN CB C 38.7 0.4 1 852 . 69 ASN N N 119.0 0.2 1 853 . 69 ASN ND2 N 113.0 0.2 1 854 . 70 GLU H H 8.21 0.02 1 855 . 70 GLU HA H 4.27 0.02 1 856 . 70 GLU HB2 H 2.01 0.02 2 857 . 70 GLU HB3 H 2.09 0.02 2 858 . 70 GLU HG2 H 2.28 0.02 2 859 . 70 GLU HG3 H 2.34 0.02 2 860 . 70 GLU CA C 56.8 0.4 1 861 . 70 GLU CB C 29.8 0.4 1 862 . 70 GLU CG C 35.8 0.4 1 863 . 70 GLU N N 121.4 0.2 1 864 . 71 LYS H H 8.22 0.02 1 865 . 71 LYS HA H 4.31 0.02 1 866 . 71 LYS HB2 H 1.79 0.02 2 867 . 71 LYS HB3 H 1.85 0.02 2 868 . 71 LYS HG2 H 1.42 0.02 2 869 . 71 LYS HG3 H 1.46 0.02 2 870 . 71 LYS HD2 H 1.71 0.02 1 871 . 71 LYS HD3 H 1.71 0.02 1 872 . 71 LYS HE2 H 3.03 0.02 1 873 . 71 LYS HE3 H 3.03 0.02 1 874 . 71 LYS CA C 56.5 0.4 1 875 . 71 LYS CB C 32.5 0.4 1 876 . 71 LYS CG C 23.9 0.4 1 877 . 71 LYS CD C 28.9 0.4 1 878 . 71 LYS CE C 41.7 0.4 1 879 . 71 LYS N N 122.1 0.2 1 880 . 72 GLY H H 8.29 0.02 1 881 . 72 GLY HA2 H 3.93 0.02 1 882 . 72 GLY HA3 H 3.93 0.02 1 883 . 72 GLY CA C 45.0 0.4 1 884 . 72 GLY N N 109.9 0.2 1 885 . 73 TYR H H 7.97 0.02 1 886 . 73 TYR HA H 4.48 0.02 1 887 . 73 TYR HB2 H 3.01 0.02 2 888 . 73 TYR HB3 H 3.05 0.02 2 889 . 73 TYR HD1 H 7.12 0.02 1 890 . 73 TYR HD2 H 7.12 0.02 1 891 . 73 TYR HE1 H 6.82 0.02 1 892 . 73 TYR HE2 H 6.82 0.02 1 893 . 73 TYR CA C 57.5 0.4 1 894 . 73 TYR CB C 38.4 0.4 1 895 . 73 TYR CD1 C 132.0 0.4 1 896 . 73 TYR CD2 C 132.0 0.4 1 897 . 73 TYR CE1 C 116.5 0.4 1 898 . 73 TYR CE2 C 116.5 0.4 1 899 . 73 TYR N N 120.7 0.2 1 900 . 74 GLU H H 8.41 0.02 1 901 . 74 GLU HA H 4.25 0.02 1 902 . 74 GLU HB2 H 1.87 0.02 2 903 . 74 GLU HB3 H 2.03 0.02 2 904 . 74 GLU HG2 H 2.22 0.02 2 905 . 74 GLU HG3 H 2.34 0.02 2 906 . 74 GLU CA C 56.1 0.4 1 907 . 74 GLU CB C 29.9 0.4 1 908 . 74 GLU CG C 36.1 0.4 1 909 . 74 GLU N N 123.9 0.2 1 910 . 75 GLY H H 7.89 0.02 1 911 . 75 GLY HA2 H 3.83 0.02 2 912 . 75 GLY HA3 H 3.87 0.02 2 913 . 75 GLY CA C 45.0 0.4 1 914 . 75 GLY N N 109.5 0.2 1 915 . 76 HIS H H 8.02 0.02 1 916 . 76 HIS HA H 4.95 0.02 1 917 . 76 HIS HB2 H 3.21 0.02 2 918 . 76 HIS HB3 H 3.25 0.02 2 919 . 76 HIS HD2 H 7.33 0.02 1 920 . 76 HIS HE1 H 8.54 0.02 1 921 . 76 HIS CA C 53.2 0.4 1 922 . 76 HIS CB C 28.6 0.4 1 923 . 76 HIS CD2 C 119.7 0.4 1 924 . 76 HIS CE1 C 135.2 0.4 1 925 . 76 HIS N N 119.3 0.2 1 926 . 77 PRO HA H 4.35 0.02 1 927 . 77 PRO HB2 H 1.97 0.02 2 928 . 77 PRO HB3 H 2.26 0.02 2 929 . 77 PRO HG2 H 1.97 0.02 1 930 . 77 PRO HG3 H 1.97 0.02 1 931 . 77 PRO HD2 H 3.52 0.02 2 932 . 77 PRO HD3 H 3.74 0.02 2 933 . 77 PRO CA C 64.7 0.4 1 934 . 77 PRO CB C 32.1 0.4 1 935 . 77 PRO CG C 27.2 0.4 1 936 . 77 PRO CD C 50.2 0.4 1 stop_ save_ save_nmr_chemical_shifts_DNA+ _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $reference _Mol_system_component_name 'DNA duplex (+) strand' _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 . 1 DT H6 H 7.39 0.02 1 2 . 1 DT H71 H 1.60 0.02 1 3 . 1 DT H72 H 1.60 0.02 1 4 . 1 DT H73 H 1.60 0.02 1 5 . 1 DT H1' H 5.92 0.02 1 6 . 1 DT H2' H 1.90 0.02 1 7 . 1 DT H2'' H 2.30 0.02 1 8 . 1 DT H3' H 4.68 0.02 1 9 . 1 DT H4' H 4.07 0.02 1 10 . 1 DT H5' H 3.69 0.02 2 11 . 1 DT H5'' H 3.69 0.02 2 12 . 2 DG H1 H 12.54 0.02 1 13 . 2 DG H21 H 6.92 0.02 2 14 . 2 DG H22 H 6.92 0.02 2 15 . 2 DG H8 H 8.06 0.02 1 16 . 2 DG H1' H 6.05 0.02 1 17 . 2 DG H2' H 2.77 0.02 1 18 . 2 DG H2'' H 2.87 0.02 1 19 . 2 DG H3' H 4.98 0.02 1 20 . 2 DG H4' H 4.42 0.02 1 21 . 2 DG P P 35.17 0.02 1 22 . 3 DT H3 H 13.44 0.02 1 23 . 3 DT H6 H 7.29 0.02 1 24 . 3 DT H71 H 1.48 0.02 1 25 . 3 DT H72 H 1.48 0.02 1 26 . 3 DT H73 H 1.48 0.02 1 27 . 3 DT H1' H 5.85 0.02 1 28 . 3 DT H2' H 2.24 0.02 1 29 . 3 DT H2'' H 2.55 0.02 1 30 . 3 DT H3' H 4.91 0.02 1 31 . 3 DT H4' H 4.27 0.02 1 32 . 3 DT H5' H 4.07 0.02 2 33 . 3 DT P P 34.76 0.02 1 34 . 4 DG H1 H 12.50 0.02 1 35 . 4 DG H21 H 6.57 0.02 1 36 . 4 DG H22 H 6.57 0.02 1 37 . 4 DG H8 H 7.86 0.02 1 38 . 4 DG H1' H 6.01 0.02 1 39 . 4 DG H2' H 2.58 0.02 1 40 . 4 DG H2'' H 2.81 0.02 1 41 . 4 DG H3' H 4.95 0.02 1 42 . 4 DG H4' H 4.38 0.02 1 43 . 4 DG P P 35.13 0.02 1 44 . 5 DT H3 H 13.67 0.02 1 45 . 5 DT H6 H 7.13 0.02 1 46 . 5 DT H71 H 1.31 0.02 1 47 . 5 DT H72 H 1.31 0.02 1 48 . 5 DT H73 H 1.31 0.02 1 49 . 5 DT H1' H 5.95 0.02 1 50 . 5 DT H2' H 1.84 0.02 1 51 . 5 DT H2'' H 2.08 0.02 1 52 . 5 DT H3' H 4.77 0.02 1 53 . 5 DT H4' H 4.14 0.02 1 54 . 5 DT H5' H 4.07 0.02 1 55 . 5 DT P P 34.93 0.02 1 56 . 6 DC H41 H 6.81 0.02 1 57 . 6 DC H42 H 8.57 0.02 1 58 . 6 DC H5 H 5.64 0.02 1 59 . 6 DC H6 H 7.54 0.02 1 60 . 6 DC H1' H 4.79 0.02 1 61 . 6 DC H2' H 2.04 0.02 1 62 . 6 DC H2'' H 2.15 0.02 1 63 . 6 DC H3' H 4.04 0.02 1 64 . 6 DC H4' H 3.73 0.02 1 65 . 6 DC H5' H 3.55 0.02 2 66 . 6 DC P P 34.59 0.02 1 67 . 7 DA H2 H 7.46 0.02 1 68 . 7 DA H61 H 6.10 0.02 2 69 . 7 DA H8 H 8.22 0.02 1 70 . 7 DA H1' H 6.20 0.02 1 71 . 7 DA H2'' H 3.11 0.02 2 72 . 7 DA H3' H 5.13 0.02 1 73 . 7 DA H4' H 4.23 0.02 1 74 . 8 DA H2 H 7.11 0.02 1 75 . 8 DA H61 H 7.28 0.02 1 76 . 8 DA H62 H 6.17 0.02 1 77 . 8 DA H8 H 7.62 0.02 1 78 . 8 DA H1' H 6.02 0.02 1 79 . 8 DA H2' H 2.72 0.02 2 80 . 8 DA H3' H 5.09 0.02 1 81 . 8 DA H4' H 4.57 0.02 1 82 . 8 DA H5' H 3.58 0.02 2 83 . 9 DG H1 H 12.69 0.02 1 84 . 9 DG H21 H 6.80 0.02 1 85 . 9 DG H22 H 6.80 0.02 1 86 . 9 DG H8 H 7.42 0.02 1 87 . 9 DG H1' H 5.92 0.02 1 88 . 9 DG H2' H 2.42 0.02 1 89 . 9 DG H2'' H 2.73 0.02 1 90 . 9 DG H3' H 4.76 0.02 1 91 . 9 DG H4' H 4.34 0.02 1 92 . 9 DG P P 35.33 0.02 1 93 . 10 DT H3 H 13.50 0.02 1 94 . 10 DT H6 H 7.07 0.02 1 95 . 10 DT H71 H 1.22 0.02 1 96 . 10 DT H72 H 1.22 0.02 1 97 . 10 DT H73 H 1.22 0.02 1 98 . 10 DT H1' H 5.86 0.02 1 99 . 10 DT H2' H 2.06 0.02 1 100 . 10 DT H2'' H 2.51 0.02 1 101 . 10 DT H3' H 4.86 0.02 1 102 . 10 DT H4' H 4.13 0.02 1 103 . 10 DT H5' H 4.09 0.02 2 104 . 10 DT P P 34.79 0.02 1 105 . 11 DG H1 H 12.25 0.02 1 106 . 11 DG H21 H 6.18 0.02 1 107 . 11 DG H22 H 6.46 0.02 1 108 . 11 DG H8 H 7.65 0.02 1 109 . 11 DG H1' H 5.64 0.02 1 110 . 11 DG H2' H 2.52 0.02 1 111 . 11 DG H2'' H 2.66 0.02 1 112 . 11 DG H3' H 4.97 0.02 1 113 . 11 DG H4' H 4.31 0.02 1 114 . 11 DG P P 34.96 0.02 1 115 . 12 DG H1 H 12.91 0.02 1 116 . 12 DG H21 H 6.75 0.02 2 117 . 12 DG H22 H 6.75 0.02 2 118 . 12 DG H8 H 7.70 0.02 1 119 . 12 DG H1' H 5.96 0.02 1 120 . 12 DG H2' H 2.57 0.02 1 121 . 12 DG H2'' H 2.72 0.02 1 122 . 12 DG H3' H 4.94 0.02 1 123 . 12 DG H4' H 4.43 0.02 1 124 . 12 DG H5' H 4.18 0.02 2 125 . 12 DG P P 35.30 0.02 1 126 . 13 DC H41 H 6.35 0.02 1 127 . 13 DC H42 H 8.22 0.02 1 128 . 13 DC H5 H 5.13 0.02 1 129 . 13 DC H6 H 7.13 0.02 1 130 . 13 DC H1' H 5.93 0.02 1 131 . 13 DC H2' H 2.02 0.02 1 132 . 13 DC H2'' H 2.52 0.02 1 133 . 13 DC H3' H 4.78 0.02 1 134 . 13 DC H4' H 4.22 0.02 1 135 . 14 DT H3 H 13.74 0.02 1 136 . 14 DT H6 H 7.31 0.02 1 137 . 14 DT H71 H 1.57 0.02 1 138 . 14 DT H72 H 1.57 0.02 1 139 . 14 DT H73 H 1.57 0.02 1 140 . 14 DT H1' H 5.83 0.02 1 141 . 14 DT H2'' H 2.39 0.02 2 142 . 14 DT H3' H 4.89 0.02 1 143 . 14 DT H4' H 4.16 0.02 1 144 . 14 DT P P 34.83 0.02 1 145 . 15 DG H1 H 12.64 0.02 1 146 . 15 DG H21 H 6.80 0.02 2 147 . 15 DG H22 H 6.80 0.02 2 148 . 15 DG H8 H 7.96 0.02 1 149 . 15 DG H1' H 6.13 0.02 1 150 . 15 DG H2'' H 2.74 0.02 2 151 . 15 DG H3' H 5.02 0.02 1 152 . 15 DG H4' H 4.39 0.02 1 153 . 15 DG H5' H 4.15 0.02 2 154 . 15 DG P P 35.06 0.02 1 155 . 16 DT H6 H 7.45 0.02 1 156 . 16 DT H71 H 1.69 0.02 1 157 . 16 DT H72 H 1.69 0.02 1 158 . 16 DT H73 H 1.69 0.02 1 159 . 16 DT H1' H 6.23 0.02 1 160 . 16 DT H2' H 2.26 0.02 2 161 . 16 DT H2'' H 2.28 0.02 2 162 . 16 DT H3' H 4.56 0.02 1 163 . 16 DT H4' H 4.09 0.02 1 164 . 16 DT H5' H 4.14 0.02 2 165 . 16 DT P P 35.05 0.02 1 stop_ save_ save_nmr_chemical_shifts_DNA- _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $reference _Mol_system_component_name 'DNA duplex (-) strand' _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 . 1 DA H2 H 8.02 0.02 1 2 . 1 DA H8 H 8.22 0.02 1 3 . 1 DA H1' H 6.19 0.02 1 4 . 1 DA H2' H 2.61 0.02 1 5 . 1 DA H2'' H 2.76 0.02 1 6 . 1 DA H3' H 4.86 0.02 1 7 . 1 DA H4' H 4.26 0.02 1 8 . 1 DA H5' H 3.74 0.02 2 9 . 2 DC H41 H 6.68 0.02 1 10 . 2 DC H42 H 8.23 0.02 1 11 . 2 DC H5 H 5.55 0.02 1 12 . 2 DC H6 H 7.47 0.02 1 13 . 2 DC H1' H 5.31 0.02 1 14 . 2 DC H2' H 2.09 0.02 1 15 . 2 DC H2'' H 2.34 0.02 1 16 . 2 DC H3' H 4.83 0.02 1 17 . 2 DC H4' H 4.15 0.02 1 18 . 3 DA H2 H 7.72 0.02 1 19 . 3 DA H61 H 6.10 0.02 2 20 . 3 DA H62 H 6.10 0.02 2 21 . 3 DA H8 H 8.17 0.02 1 22 . 3 DA H1' H 6.15 0.02 1 23 . 3 DA H2' H 2.78 0.02 1 24 . 3 DA H2'' H 2.95 0.02 1 25 . 3 DA H3' H 5.10 0.02 1 26 . 3 DA H4' H 4.47 0.02 1 27 . 3 DA H5' H 4.05 0.02 2 28 . 3 DA P P 35.48 0.02 1 29 . 4 DG H1 H 12.93 0.02 1 30 . 4 DG H21 H 6.80 0.02 2 31 . 4 DG H22 H 6.80 0.02 2 32 . 4 DG H8 H 7.44 0.02 1 33 . 4 DG H1' H 5.80 0.02 1 34 . 4 DG H2' H 2.60 0.02 1 35 . 4 DG H2'' H 2.78 0.02 1 36 . 4 DG H3' H 4.84 0.02 1 37 . 4 DG H4' H 4.52 0.02 1 38 . 4 DG P P 35.20 0.02 1 39 . 5 DC H41 H 6.01 0.02 1 40 . 5 DC H42 H 7.93 0.02 1 41 . 5 DC H5 H 5.27 0.02 1 42 . 5 DC H6 H 7.45 0.02 1 43 . 5 DC H1' H 5.83 0.02 1 44 . 5 DC H2' H 2.39 0.02 2 45 . 5 DC H3' H 4.90 0.02 1 46 . 5 DC H4' H 4.22 0.02 1 47 . 5 DC H5' H 4.29 0.02 2 48 . 5 DC H5'' H 4.57 0.02 2 49 . 6 DC H41 H 5.95 0.02 1 50 . 6 DC H42 H 8.55 0.02 1 51 . 6 DC H5 H 5.40 0.02 1 52 . 6 DC H6 H 7.79 0.02 1 53 . 6 DC H1' H 5.96 0.02 1 54 . 6 DC H2' H 2.38 0.02 1 55 . 6 DC H2'' H 2.70 0.02 1 56 . 6 DC H3' H 5.08 0.02 1 57 . 6 DC H4' H 4.34 0.02 1 58 . 7 DA H2 H 7.61 0.02 1 59 . 7 DA H61 H 7.28 0.02 1 60 . 7 DA H62 H 7.14 0.02 1 61 . 7 DA H8 H 7.82 0.02 1 62 . 7 DA H1' H 6.19 0.02 1 63 . 7 DA H2' H 2.62 0.02 1 64 . 7 DA H2'' H 2.93 0.02 1 65 . 7 DA H3' H 5.16 0.02 1 66 . 7 DA H4' H 4.36 0.02 1 67 . 8 DC H41 H 7.45 0.02 1 68 . 8 DC H42 H 8.25 0.02 1 69 . 8 DC H5 H 3.48 0.02 1 70 . 8 DC H6 H 6.72 0.02 1 71 . 8 DC H1' H 5.78 0.02 1 72 . 8 DC H2'' H 2.58 0.02 2 73 . 8 DC H3' H 4.69 0.02 1 74 . 8 DC H4' H 4.23 0.02 1 75 . 8 DC P P 35.26 0.02 1 76 . 9 DT H3 H 14.05 0.02 1 77 . 9 DT H6 H 7.25 0.02 1 78 . 9 DT H71 H 1.51 0.02 1 79 . 9 DT H72 H 1.51 0.02 1 80 . 9 DT H73 H 1.51 0.02 1 81 . 9 DT H1' H 5.80 0.02 1 82 . 9 DT H2' H 1.92 0.02 1 83 . 9 DT H2'' H 2.42 0.02 1 84 . 9 DT H3' H 4.77 0.02 1 85 . 9 DT H4' H 4.10 0.02 1 86 . 9 DT P P 34.54 0.02 1 87 . 10 DT H3 H 13.76 0.02 1 88 . 10 DT H6 H 7.20 0.02 1 89 . 10 DT H71 H 1.54 0.02 1 90 . 10 DT H72 H 1.54 0.02 1 91 . 10 DT H73 H 1.54 0.02 1 92 . 10 DT H1' H 5.64 0.02 1 93 . 10 DT H2' H 1.82 0.02 1 94 . 10 DT H2'' H 2.05 0.02 1 95 . 10 DT H3' H 4.83 0.02 1 96 . 10 DT H4' H 4.06 0.02 1 97 . 11 DG H1 H 12.85 0.02 1 98 . 11 DG H21 H 6.75 0.02 1 99 . 11 DG H22 H 7.00 0.02 1 100 . 11 DG H8 H 7.92 0.02 1 101 . 11 DG H1' H 4.96 0.02 1 102 . 11 DG H2' H 2.67 0.02 1 103 . 11 DG H2'' H 2.72 0.02 1 104 . 11 DG H3' H 4.87 0.02 1 105 . 11 DG H4' H 4.15 0.02 1 106 . 12 DA H2 H 7.74 0.02 1 107 . 12 DA H61 H 6.10 0.02 2 108 . 12 DA H8 H 8.30 0.02 1 109 . 12 DA H1' H 6.24 0.02 1 110 . 12 DA H2' H 2.70 0.02 1 111 . 12 DA H2'' H 2.87 0.02 1 112 . 12 DA H3' H 5.11 0.02 1 113 . 12 DA H4' H 4.37 0.02 1 114 . 13 DC H41 H 6.43 0.02 1 115 . 13 DC H42 H 8.13 0.02 1 116 . 13 DC H5 H 5.39 0.02 1 117 . 13 DC H6 H 7.31 0.02 1 118 . 13 DC H1' H 5.52 0.02 1 119 . 13 DC H2' H 1.89 0.02 1 120 . 13 DC H2'' H 2.31 0.02 1 121 . 13 DC H3' H 4.72 0.02 1 122 . 13 DC H4' H 4.20 0.02 1 123 . 13 DC P P 34.89 0.02 1 124 . 14 DA H2 H 7.72 0.02 1 125 . 14 DA H61 H 7.07 0.02 2 126 . 14 DA H8 H 8.22 0.02 1 127 . 14 DA H1' H 6.17 0.02 1 128 . 14 DA H2' H 2.63 0.02 1 129 . 14 DA H2'' H 2.82 0.02 1 130 . 14 DA H3' H 5.01 0.02 1 131 . 14 DA H4' H 4.31 0.02 1 132 . 14 DA P P 34.96 0.02 1 133 . 15 DC H41 H 6.67 0.02 1 134 . 15 DC H42 H 8.16 0.02 1 135 . 15 DC H5 H 5.40 0.02 1 136 . 15 DC H6 H 7.23 0.02 1 137 . 15 DC H1' H 5.74 0.02 1 138 . 15 DC H2' H 1.87 0.02 1 139 . 15 DC H2'' H 2.25 0.02 1 140 . 15 DC H3' H 4.76 0.02 1 141 . 15 DC H4' H 4.08 0.02 1 142 . 16 DA H2 H 7.75 0.02 1 143 . 16 DA H8 H 8.21 0.02 1 144 . 16 DA H1' H 6.32 0.02 1 145 . 16 DA H2' H 2.48 0.02 2 146 . 16 DA H2'' H 2.65 0.02 2 147 . 16 DA H3' H 4.68 0.02 1 148 . 16 DA H4' H 4.18 0.02 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name 'vnd/NK-2 homeodomain' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 14 VAL H 14 VAL HA 8.8 . . 0.3 2 3JHNHA 15 LEU H 15 LEU HA 6.5 . . 0.3 3 3JHNHA 16 PHE H 16 PHE HA 7.9 . . 0.3 4 3JHNHA 17 THR H 17 THR HA 7.5 . . 0.3 5 3JHNHA 18 LYS H 18 LYS HA 5.0 . . 0.3 6 3JHNHA 19 ALA H 19 ALA HA 3.7 . . 0.3 7 3JHNHA 21 THR H 21 THR HA 3.2 . . 0.3 8 3JHNHA 22 TYR H 22 TYR HA 3.4 . . 0.3 9 3JHNHA 23 GLU H 23 GLU HA 4.6 . . 0.3 10 3JHNHA 24 LEU H 24 LEU HA 4.3 . . 0.3 11 3JHNHA 25 GLU H 25 GLU HA 3.1 . . 0.3 12 3JHNHA 26 ARG H 26 ARG HA 3.2 . . 0.3 13 3JHNHA 27 ARG H 27 ARG HA 5.8 . . 0.3 14 3JHNHA 28 PHE H 28 PHE HA 4.6 . . 0.3 15 3JHNHA 29 ARG H 29 ARG HA 3.9 . . 0.3 16 3JHNHA 30 GLN H 30 GLN HA 8.8 . . 0.3 17 3JHNHA 31 GLN H 31 GLN HA 6.9 . . 0.3 18 3JHNHA 32 ARG H 32 ARG HA 5.5 . . 0.3 19 3JHNHA 33 TYR H 33 TYR HA 5.5 . . 0.3 20 3JHNHA 34 LEU H 34 LEU HA 8.7 . . 0.3 21 3JHNHA 35 SER H 35 SER HA 8.7 . . 0.3 22 3JHNHA 36 ALA H 36 ALA HA 4.8 . . 0.3 23 3JHNHA 38 GLU H 38 GLU HA 5.6 . . 0.3 24 3JHNHA 39 ARG H 39 ARG HA 5.5 . . 0.3 25 3JHNHA 40 GLU H 40 GLU HA 3.2 . . 0.3 26 3JHNHA 41 HIS H 41 HIS HA 5.0 . . 0.3 27 3JHNHA 42 LEU H 42 LEU HA 4.3 . . 0.3 28 3JHNHA 43 ALA H 43 ALA HA 3.6 . . 0.3 29 3JHNHA 44 SER H 44 SER HA 3.9 . . 0.3 30 3JHNHA 45 LEU H 45 LEU HA 4.8 . . 0.3 31 3JHNHA 46 ILE H 46 ILE HA 9.4 . . 0.3 32 3JHNHA 47 ARG H 47 ARG HA 5.2 . . 0.3 33 3JHNHA 48 LEU H 48 LEU HA 7.8 . . 0.3 34 3JHNHA 49 THR H 49 THR HA 6.1 . . 0.3 35 3JHNHA 51 THR H 51 THR HA 4.8 . . 0.3 36 3JHNHA 53 VAL H 53 VAL HA 3.9 . . 0.3 37 3JHNHA 54 LYS H 54 LYS HA 3.6 . . 0.3 38 3JHNHA 55 ILE H 55 ILE HA 4.9 . . 0.3 39 3JHNHA 56 TRP H 56 TRP HA 5.2 . . 0.3 40 3JHNHA 57 PHE H 57 PHE HA 5.4 . . 0.3 41 3JHNHA 58 GLN H 58 GLN HA 3.6 . . 0.3 42 3JHNHA 59 ASN H 59 ASN HA 4.0 . . 0.3 43 3JHNHA 60 HIS H 60 HIS HA 6.1 . . 0.3 44 3JHNHA 61 ARG H 61 ARG HA 3.5 . . 0.3 45 3JHNHA 62 TYR H 62 TYR HA 4.5 . . 0.3 46 3JHNHA 63 LYS H 63 LYS HA 3.9 . . 0.3 47 3JHNHA 64 THR H 64 THR HA 6.0 . . 0.3 48 3JHNHA 65 LYS H 65 LYS HA 3.9 . . 0.3 49 3JHNHA 66 ARG H 66 ARG HA 4.6 . . 0.3 50 3JHNHA 67 ALA H 67 ALA HA 5.0 . . 0.3 51 3JHNHA 68 GLN H 68 GLN HA 6.2 . . 0.3 52 3JHNHA 69 ASN H 69 ASN HA 6.1 . . 0.3 53 3JHNHA 70 GLU H 70 GLU HA 6.5 . . 0.3 stop_ save_