data_4203 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; An NMR Conformational Analysis of Synthetic Peptide Cn2(1-15)NH2-S-S-AcetylCn2(52-66)NH2 from the New World Centruroides Noxius 2(Cn2) Scorpion Toxin. Comparison of the Structure with those of the Centruroides Scorpion Toxins. ; _BMRB_accession_number 4203 _BMRB_flat_file_name bmr4203.str _Entry_type original _Submission_date 1998-09-17 _Accession_date 1998-09-17 _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 Yamamoto Hitoshi . . 2 Sejbal Jan . . 3 York Eunice . . 4 Stewart John M. . 5 Possani Lourival D. . 6 Kotovych George . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 coupling_constants 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 188 "coupling constants" 21 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-18 update BMRB 'Updating non-standard residue' stop_ _Original_release_date 1998-09-17 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; An NMR Conformational Analysis of Synthetic Peptide Cn2(1-15)NH2-S-S-AcetylCn2(52-66)NH2 from the New World Centruroides Noxius 2(Cn2) Scorpion Toxin. Comparison of the Structure with those of the Centruroides Scorpion Toxins. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 99179484 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yamamoto Hitoshi . . 2 Sejbal Jan . . 3 York Eunice . . 4 Stewart John M. . 5 Possani Lourival D. . 6 Kotovych George . . stop_ _Journal_abbreviation Biopolymers _Journal_volume 49 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 277 _Page_last 286 _Year 1999 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_citation_one _Saveframe_category citation _Citation_full ; Wishart, D. S., Bigam, C. G., Yao, J., Abildgaard, F., Dyson, H. J., Oldfield, E., Markley, J. L., and Sykes, B. D. J. Biomol. NMR 6, 135-140 (1995). ; _Citation_title ; 1H, 13C and 15N chemical shift referencing in biomolecular NMR. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 8589602 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wishart 'D S' S. . 2 Bigam 'C G' G. . 3 Yao J . . 4 Abildgaard F . . 5 Dyson 'H J' J. . 6 Oldfield E . . 7 Markley 'J L' L. . 8 Sykes 'B D' D. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of biomolecular NMR' _Journal_volume 6 _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 135 _Page_last 140 _Year 1995 _Details ; A considerable degree of variability exists in the way that 1H, 13C and 15N chemical shifts are reported and referenced for biomolecules. In this article we explore some of the reasons for this situation and propose guidelines for future chemical shift referencing and for conversion from many common 1H, 13C and 15N chemical shift standards, now used in biomolecular NMR, to those proposed here. ; save_ ################################## # Molecular system description # ################################## save_Cn2(1-15)NH2-S-S-Ac-Cn2(52-66)NH2 _Saveframe_category molecular_system _Mol_system_name Cn2(1-15)NH2-S-S-AcetylCn2(52-66)NH2 _Abbreviation_common Cn2(1-15)NH2-S-S-Ac-Cn2(52-66)NH2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Cn2(1-15)NH2 $chain_one Ac-Cn2(52-66)NH2 $chain_two stop_ _System_molecular_weight 3589 _System_physical_state native _System_oligomer_state heterodimer _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details ; KEGYLVDKNTGCKYE-NH2 Ac-YEQAIVWPLPNKRCS-NH2 (includes S-S linkage) ; save_ ######################## # Monomeric polymers # ######################## save_chain_one _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Cn2(1-15)NH2 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 16 _Mol_residue_sequence ; KEGYLVDKNTGCKYQX ; loop_ _Residue_seq_code _Residue_label 1 LYS 2 GLU 3 GLY 4 TYR 5 LEU 6 VAL 7 ASP 8 LYS 9 ASN 10 THR 11 GLY 12 CYS 13 LYS 14 TYR 15 GLN 16 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_chain_two _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ac-Cn2(52-66)NH2 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . _Residue_count 15 _Mol_residue_sequence ; XEQAIVWPLPNKRCX ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 52 3NF 2 53 GLU 3 54 GLN 4 55 ALA 5 56 ILE 6 57 VAL 7 58 TRP 8 59 PRO 9 60 LEU 10 61 PRO 11 62 ASN 12 63 LYS 13 64 ARG 14 65 CYS 15 66 SET stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'AMINO GROUP' _BMRB_code . _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jul 13 13:32:02 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N HN1 ? ? SING N HN2 ? ? stop_ save_ save_chem_comp_3NF _Saveframe_category polymer_residue _Mol_type 'L-peptide linking' _Name_common N-acetyl-L-tyrosine _BMRB_code . _PDB_code 3NF _Standard_residue_derivative . _Molecular_mass 223.225 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jul 12 11:04:33 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons O1 O1 O . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? N4 N4 N . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? O7 O7 O . 0 . ? OXT OXT O . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? O16 O16 O . 0 . ? H3 H3 H . 0 . ? H3A H3A H . 0 . ? H3B H3B H . 0 . ? H2 H2 H . 0 . ? H5 H5 H . 0 . ? HXT HXT H . 0 . ? H9 H9 H . 0 . ? H9A H9A H . 0 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? H14 H14 H . 0 . ? H15 H15 H . 0 . ? HO16 HO16 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB C2 O1 ? ? SING C3 C2 ? ? SING N4 C2 ? ? SING C3 H3 ? ? SING C3 H3A ? ? SING C3 H3B ? ? SING N4 C5 ? ? SING N4 H2 ? ? SING C9 C5 ? ? SING C5 C6 ? ? SING C5 H5 ? ? DOUB O7 C6 ? ? SING C6 OXT ? ? SING OXT HXT ? ? SING C9 C10 ? ? SING C9 H9 ? ? SING C9 H9A ? ? DOUB C10 C15 ? ? SING C10 C11 ? ? DOUB C11 C12 ? ? SING C11 H11 ? ? SING C12 C13 ? ? SING C12 H12 ? ? DOUB C14 C13 ? ? SING C13 O16 ? ? SING C15 C14 ? ? SING C14 H14 ? ? SING C15 H15 ? ? SING O16 HO16 ? ? stop_ save_ save_chem_comp_SET _Saveframe_category polymer_residue _Mol_type 'L-peptide linking' _Name_common AMINOSERINE _BMRB_code . _PDB_code SET _Standard_residue_derivative . _Molecular_mass 104.108 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jul 12 11:07:59 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? OG OG O . 0 . ? NT NT N . 0 . ? C C C . 0 . ? O O O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG HG H . 0 . ? HNT1 HNT1 H . 0 . ? HNT2 HNT2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB OG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING OG HG ? ? SING NT C ? ? SING NT HNT1 ? ? SING NT HNT2 ? ? DOUB C O ? ? 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 $chain_one 'Centruroides noxius 2' 6878 Eucaryota Metazoa Centruroides noxius 'subspecies 2' $chain_two 'Centruroides noxius 2' 6878 Eucaryota Metazoa Centruroides noxius 'subspecies 2' 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 $chain_one 'chemical synthesis' . . . . . $chain_two 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $chain_one 5.0 mM . $chain_two 5.0 mM . stop_ save_ ############################ # Computer software used # ############################ save_PIPP _Saveframe_category software _Name PIPP _Version 3.99 loop_ _Task 'Peak picking and assignments' stop_ _Details . save_ save_X-plor _Saveframe_category software _Name X-PLOR _Version 3.852 loop_ _Task 'Molecular dynamics calculations' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_NMR_spectrometer_two _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H NOESY' _Sample_label $sample_one save_ save_1H_TOCY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H TOCY' _Sample_label $sample_one save_ save_1H_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H DQF-COSY' _Sample_label $sample_one save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.5 0.2 n/a temperature 298 0.5 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _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 0.00 . direct . . . 1.0 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_chemical_shift_assignment_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '1H NOESY' '1H TOCY' '1H DQF-COSY' stop_ loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_conditions_one _Chem_shift_reference_set_label $chemical_shift_reference_one _Mol_system_component_name Cn2(1-15)NH2 _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 LYS HA H 4.024 . 1 2 . 1 LYS HB2 H 1.883 . 1 3 . 1 LYS HB3 H 1.883 . 1 4 . 1 LYS HG2 H 1.457 . 1 5 . 1 LYS HG3 H 1.457 . 1 6 . 1 LYS HD2 H 1.667 . 1 7 . 1 LYS HD3 H 1.667 . 1 8 . 1 LYS HE2 H 2.969 . 1 9 . 1 LYS HE3 H 2.969 . 1 10 . 2 GLU H H 9.021 . 1 11 . 2 GLU HA H 4.323 . 1 12 . 2 GLU HB2 H 1.928 . 1 13 . 2 GLU HB3 H 2.028 . 1 14 . 2 GLU HG2 H 2.310 . 1 15 . 2 GLU HG3 H 2.310 . 1 16 . 3 GLY H H 8.708 . 1 17 . 3 GLY HA2 H 3.895 . 1 18 . 3 GLY HA3 H 3.895 . 1 19 . 4 TYR H H 8.097 . 1 20 . 4 TYR HA H 4.613 . 1 21 . 4 TYR HB2 H 2.920 . 1 22 . 4 TYR HB3 H 2.979 . 1 23 . 4 TYR HD1 H 7.054 . 1 24 . 4 TYR HD2 H 7.054 . 1 25 . 4 TYR HE1 H 6.810 . 1 26 . 4 TYR HE2 H 6.810 . 1 27 . 5 LEU H H 8.460 . 1 28 . 5 LEU HA H 4.369 . 1 29 . 5 LEU HB2 H 1.425 . 1 30 . 5 LEU HB3 H 1.425 . 1 31 . 5 LEU HG H 1.425 . 1 32 . 5 LEU HD1 H 0.821 . 1 33 . 5 LEU HD2 H 0.863 . 1 34 . 6 VAL H H 8.202 . 1 35 . 6 VAL HA H 4.138 . 1 36 . 6 VAL HB H 1.953 . 1 37 . 6 VAL HG1 H 0.838 . 1 38 . 6 VAL HG2 H 0.901 . 1 39 . 7 ASP H H 8.606 . 1 40 . 7 ASP HA H 4.600 . 1 41 . 7 ASP HB2 H 2.565 . 1 42 . 7 ASP HB3 H 2.875 . 1 43 . 8 LYS H H 8.740 . 1 44 . 8 LYS HA H 4.176 . 1 45 . 8 LYS HB2 H 1.803 . 1 46 . 8 LYS HB3 H 1.803 . 1 47 . 8 LYS HG2 H 1.426 . 1 48 . 8 LYS HG3 H 1.426 . 1 49 . 8 LYS HD2 H 1.666 . 1 50 . 8 LYS HD3 H 1.666 . 1 51 . 8 LYS HE2 H 2.981 . 1 52 . 8 LYS HE3 H 2.981 . 1 53 . 9 ASN H H 8.711 . 1 54 . 9 ASN HA H 4.748 . 1 55 . 9 ASN HB2 H 2.864 . 1 56 . 9 ASN HB3 H 2.864 . 1 57 . 9 ASN HD21 H 7.083 . 1 58 . 9 ASN HD22 H 7.912 . 1 59 . 10 THR H H 8.125 . 1 60 . 10 THR HA H 4.348 . 1 61 . 10 THR HB H 4.348 . 1 62 . 10 THR HG2 H 1.202 . 1 63 . 11 GLY H H 8.569 . 1 64 . 11 GLY HA2 H 3.860 . 1 65 . 11 GLY HA3 H 4.011 . 1 66 . 12 CYS H H 8.283 . 1 67 . 12 CYS HA H 4.674 . 1 68 . 12 CYS HB2 H 2.911 . 1 69 . 12 CYS HB3 H 3.120 . 1 70 . 13 LYS H H 8.666 . 1 71 . 13 LYS HA H 4.505 . 1 72 . 13 LYS HB2 H 1.665 . 1 73 . 13 LYS HB3 H 1.665 . 1 74 . 13 LYS HG2 H 1.232 . 1 75 . 13 LYS HG3 H 1.232 . 1 76 . 13 LYS HD2 H 1.530 . 1 77 . 13 LYS HD3 H 1.530 . 1 78 . 13 LYS HE2 H 2.843 . 1 79 . 13 LYS HE3 H 2.843 . 1 80 . 14 TYR H H 8.579 . 1 81 . 14 TYR HA H 4.622 . 1 82 . 14 TYR HB2 H 2.909 . 1 83 . 14 TYR HB3 H 3.008 . 1 84 . 14 TYR HD1 H 7.079 . 1 85 . 14 TYR HD2 H 7.079 . 1 86 . 14 TYR HE1 H 6.750 . 1 87 . 14 TYR HE2 H 6.750 . 1 88 . 15 GLN H H 8.503 . 1 89 . 15 GLN HA H 4.203 . 1 90 . 15 GLN HB2 H 1.866 . 1 91 . 15 GLN HB3 H 2.014 . 1 92 . 15 GLN HG2 H 2.230 . 1 93 . 15 GLN HG3 H 2.230 . 1 stop_ save_ save_chemical_shift_assignment_two _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '1H NOESY' '1H TOCY' '1H DQF-COSY' stop_ loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_conditions_one _Chem_shift_reference_set_label $chemical_shift_reference_one _Mol_system_component_name Ac-Cn2(52-66)NH2 _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 3NF H H 8.360 . 1 2 . 1 3NF HA H 4.477 . 1 3 . 1 3NF HB2 H 2.928 . 1 4 . 1 3NF HB3 H 2.976 . 1 5 . 1 3NF HD1 H 7.103 . 1 6 . 1 3NF HD2 H 7.103 . 1 7 . 1 3NF HE1 H 6.813 . 1 8 . 1 3NF HE2 H 6.813 . 1 9 . 2 GLU H H 8.497 . 1 10 . 2 GLU HA H 4.191 . 1 11 . 2 GLU HB2 H 1.866 . 1 12 . 2 GLU HB3 H 1.965 . 1 13 . 2 GLU HG2 H 2.204 . 1 14 . 2 GLU HG3 H 2.204 . 1 15 . 3 GLN H H 8.387 . 1 16 . 3 GLN HA H 4.218 . 1 17 . 3 GLN HB2 H 1.965 . 1 18 . 3 GLN HB3 H 2.061 . 1 19 . 3 GLN HG2 H 2.353 . 1 20 . 3 GLN HG3 H 2.353 . 1 21 . 3 GLN HE21 H 7.000 . 1 22 . 3 GLN HE22 H 7.719 . 1 23 . 4 ALA H H 8.414 . 1 24 . 4 ALA HA H 4.258 . 1 25 . 4 ALA HB H 1.338 . 1 26 . 5 ILE H H 8.228 . 1 27 . 5 ILE HA H 3.927 . 1 28 . 5 ILE HB H 1.620 . 1 29 . 5 ILE HG12 H 1.025 . 1 30 . 5 ILE HG13 H 1.386 . 1 31 . 5 ILE HG2 H 0.393 . 1 32 . 5 ILE HD1 H 0.757 . 1 33 . 6 VAL H H 8.216 . 1 34 . 6 VAL HA H 4.046 . 1 35 . 6 VAL HB H 1.904 . 1 36 . 6 VAL HG1 H 0.796 . 1 37 . 6 VAL HG2 H 0.852 . 1 38 . 7 TRP H H 8.516 . 1 39 . 7 TRP HA H 4.349 . 1 40 . 7 TRP HB2 H 3.040 . 1 41 . 7 TRP HB3 H 3.338 . 1 42 . 8 PRO HA H 4.449 . 1 43 . 8 PRO HB2 H 1.890 . 1 44 . 8 PRO HB3 H 2.268 . 1 45 . 8 PRO HG2 H 2.005 . 1 46 . 8 PRO HG3 H 2.005 . 1 47 . 8 PRO HD2 H 3.603 . 1 48 . 8 PRO HD3 H 3.777 . 1 49 . 9 LEU H H 8.432 . 1 50 . 9 LEU HA H 4.613 . 1 51 . 9 LEU HB2 H 1.635 . 1 52 . 9 LEU HB3 H 1.635 . 1 53 . 9 LEU HG H 1.752 . 1 54 . 9 LEU HD1 H 0.971 . 1 55 . 9 LEU HD2 H 0.971 . 1 56 . 10 PRO HA H 4.395 . 1 57 . 10 PRO HB2 H 1.888 . 1 58 . 10 PRO HB3 H 2.289 . 1 59 . 10 PRO HG2 H 2.032 . 1 60 . 10 PRO HG3 H 2.032 . 1 61 . 10 PRO HD2 H 3.676 . 1 62 . 10 PRO HD3 H 3.863 . 1 63 . 11 ASN H H 8.598 . 1 64 . 11 ASN HA H 4.638 . 1 65 . 11 ASN HB2 H 2.781 . 1 66 . 11 ASN HB3 H 2.814 . 1 67 . 11 ASN HD21 H 7.019 . 1 68 . 11 ASN HD22 H 7.739 . 1 69 . 12 LYS H H 8.457 . 1 70 . 12 LYS HA H 4.288 . 1 71 . 12 LYS HB2 H 1.735 . 1 72 . 12 LYS HB3 H 1.826 . 1 73 . 12 LYS HG2 H 1.423 . 1 74 . 12 LYS HG3 H 1.423 . 1 75 . 12 LYS HD2 H 1.657 . 1 76 . 12 LYS HD3 H 1.657 . 1 77 . 12 LYS HE2 H 2.962 . 1 78 . 12 LYS HE3 H 2.962 . 1 79 . 13 ARG H H 8.485 . 1 80 . 13 ARG HA H 4.340 . 1 81 . 13 ARG HB2 H 1.766 . 1 82 . 13 ARG HB3 H 1.844 . 1 83 . 13 ARG HG2 H 1.585 . 1 84 . 13 ARG HG3 H 1.638 . 1 85 . 13 ARG HD2 H 3.160 . 1 86 . 13 ARG HD3 H 3.160 . 1 87 . 13 ARG HE H 7.272 . 1 88 . 14 CYS H H 8.570 . 1 89 . 14 CYS HA H 4.730 . 1 90 . 14 CYS HB2 H 2.910 . 1 91 . 14 CYS HB3 H 3.281 . 1 92 . 15 SET H H 8.502 . 1 93 . 15 SET HA H 4.415 . 1 94 . 15 SET HB2 H 3.857 . 1 95 . 15 SET HB3 H 3.901 . 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_one _Saveframe_category coupling_constants _Details . loop_ _Experiment_label '1H NOESY' '1H TOCY' '1H DQF-COSY' stop_ loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_conditions_one _Spectrometer_frequency_1H . _Mol_system_component_name Cn2(1-15)NH2 _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 2 GLU H 2 GLU HA 4.2 . . 0.1 2 3JHNHA 3 GLY H 3 GLY HA 5.8 . . 0.1 3 3JHNHA 4 TYR H 4 TYR HA 5.4 . . 0.1 4 3JHNHA 5 LEU H 5 LEU HA 6.7 . . 0.1 5 3JHNHA 6 VAL H 6 VAL HA 7.2 . . 0.1 6 3JHNHA 7 ASP H 7 ASP HA 5.8 . . 0.1 7 3JHNHA 8 LYS H 8 LYS HA 6.8 . . 0.1 8 3JHNHA 9 ASN H 9 ASN HA 6.0 . . 0.1 9 3JHNHA 10 THR H 10 THR HA 7.6 . . 0.1 10 3JHNHA 11 GLY H 11 GLY HA 7.4 . . 0.1 11 3JHNHA 12 CYS H 12 CYS HA 6.8 . . 0.1 12 3JHNHA 13 LYS H 13 LYS HA 6.0 . . 0.1 13 3JHNHA 14 TYR H 14 TYR HA 7.5 . . 0.1 stop_ save_ save_coupling_constants_two _Saveframe_category coupling_constants _Details . loop_ _Experiment_label '1H NOESY' '1H TOCY' '1H DQF-COSY' stop_ loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_conditions_one _Spectrometer_frequency_1H . _Mol_system_component_name Ac-Cn2(52-66)NH2 _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 1 3NF H 1 3NF HA 5.2 . . 0.1 2 3JHNHA 3 GLN H 3 GLN HA 5.0 . . 0.1 3 3JHNHA 4 ALA H 4 ALA HA 5.8 . . 0.1 4 3JHNHA 5 ILE H 5 ILE HA 6.1 . . 0.1 5 3JHNHA 6 VAL H 6 VAL HA 8.0 . . 0.1 6 3JHNHA 12 LYS H 12 LYS HA 9.1 . . 0.1 7 3JHNHA 13 ARG H 13 ARG HA 6.6 . . 0.1 8 3JHNHA 15 SET H 15 SET HA 6.5 . . 0.1 stop_ save_