data_15747 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structural and Functional Characterization of TM IX of the NHE1 Isoform of the Na+/H+ Exchanger ; _BMRB_accession_number 15747 _BMRB_flat_file_name bmr15747.str _Entry_type new _Submission_date 2008-05-01 _Accession_date 2008-05-01 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details '31 residue peptide in dodecylphosphocholine micelles' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Reddy Tyler . . 2 Ding J. . . 3 Li X. . . 4 Sykes Brian D. . 5 Fliegel Larry . . 6 Rainey Jan K. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 193 "13C chemical shifts" 97 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-05-29 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title 'Structural and Functional Characterization of TM IX of the NHE1 Isoform of the Na+/H+ Exchanger' _Citation_status accepted _Citation_type journal _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Reddy Tyler . . 2 Ding J. . . 3 Li X. . . 4 Sykes Brian D. . 5 Rainey Jan K. . 6 Fliegel Larry . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume . _Journal_issue . _Page_first . _Page_last . _Year . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PROTEIN loop_ _Mol_system_component_name _Mol_label entity_1 $TMIX_peptide stop_ _System_physical_state native _System_oligomer_state ? _System_paramagnetic no save_ ######################## # Monomeric polymers # ######################## save_TMIX_peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TMIX_peptide _Molecular_mass 3444.226 _Mol_thiol_state 'not present' ############################## # Polymer residue sequence # ############################## _Residue_count 31 _Mol_residue_sequence ; XSYMAYLSAELFHLSGIMAL IASGVVMRPKX ; loop_ _Residue_seq_code _Residue_label 1 LYS_AC 2 SER 3 TYR 4 MET 5 ALA 6 TYR 7 LEU 8 SER 9 ALA 10 GLU 11 LEU 12 PHE 13 HIS 14 LEU 15 SER 16 GLY 17 ILE 18 MET 19 ALA 20 LEU 21 ILE 22 ALA 23 SER 24 GLY 25 VAL 26 VAL 27 MET 28 ARG 29 PRO 30 LYS 31 LYS_NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 2K3C "Structural And Functional Characterization Of Tm Ix Of The Nhe1 Isoform Of The Na+H+ EXCHANGER" 93.55 33 100.00 100.00 3.32e-10 DBJ BAE29332 "unnamed protein product [Mus musculus]" 90.32 820 100.00 100.00 5.10e-08 DBJ BAE32882 "unnamed protein product [Mus musculus]" 90.32 820 100.00 100.00 5.25e-08 DBJ BAE38221 "unnamed protein product [Mus musculus]" 90.32 549 100.00 100.00 2.89e-07 DBJ BAG36869 "unnamed protein product [Homo sapiens]" 90.32 815 100.00 100.00 4.23e-08 DBJ BAG62158 "unnamed protein product [Homo sapiens]" 83.87 476 100.00 100.00 2.51e-07 EMBL CAA42558 "Na(+)/H(+) exchanger [Oryctolagus cuniculus]" 90.32 816 100.00 100.00 6.41e-08 EMBL CAA43721 "Na(+)/H(+) exchanger [Oryctolagus cuniculus]" 90.32 816 100.00 100.00 6.41e-08 EMBL CAA48771 "Na/H exchanger [Cricetulus griseus]" 90.32 822 100.00 100.00 6.24e-08 EMBL CAH23227 "putative sodium hydrogen exchanger 1 [Ovis aries]" 90.32 100 100.00 100.00 3.96e-09 GB AAA31092 "Na+-H+ exchanger [Sus scrofa]" 90.32 818 100.00 100.00 5.29e-08 GB AAA91483 "Na+/H+ antiporter protein [Bos taurus]" 90.32 817 100.00 100.00 5.94e-08 GB AAA92976 "Na+/H+ exchanger [Mus musculus]" 90.32 820 100.00 100.00 5.10e-08 GB AAA98479 "sodium-hydrogen exchange protein-isoform 1 [Rattus norvegicus]" 90.32 820 100.00 100.00 6.06e-08 GB AAB20633 "Na(+)-H+ exchanger [Sus scrofa]" 90.32 818 100.00 100.00 5.55e-08 REF NP_001007104 "sodium/hydrogen exchanger 1 [Sus scrofa]" 90.32 818 100.00 100.00 5.55e-08 REF NP_001095191 "sodium/hydrogen exchanger 1 [Oryctolagus cuniculus]" 90.32 816 100.00 100.00 6.41e-08 REF NP_001233682 "sodium/hydrogen exchanger 1 [Cricetulus griseus]" 90.32 822 100.00 100.00 6.24e-08 REF NP_001273957 "sodium/hydrogen exchanger 1 [Canis lupus familiaris]" 90.32 816 100.00 100.00 4.49e-08 REF NP_003038 "sodium/hydrogen exchanger 1 [Homo sapiens]" 90.32 815 100.00 100.00 4.49e-08 SP P19634 "RecName: Full=Sodium/hydrogen exchanger 1; AltName: Full=APNH; AltName: Full=Na(+)/H(+) antiporter, amiloride-sensitive; AltNam" 90.32 815 100.00 100.00 4.49e-08 SP P23791 "RecName: Full=Sodium/hydrogen exchanger 1; AltName: Full=Na(+)/H(+) exchanger 1; Short=NHE-1; AltName: Full=Solute carrier fami" 90.32 816 100.00 100.00 6.41e-08 SP P26431 "RecName: Full=Sodium/hydrogen exchanger 1; AltName: Full=Na(+)/H(+) exchanger 1; Short=NHE-1; AltName: Full=Solute carrier fami" 90.32 820 100.00 100.00 6.06e-08 SP P48761 "RecName: Full=Sodium/hydrogen exchanger 1; AltName: Full=Na(+)/H(+) exchanger 1; Short=NHE-1; AltName: Full=Solute carrier fami" 90.32 822 100.00 100.00 6.24e-08 SP P48762 "RecName: Full=Sodium/hydrogen exchanger 1; AltName: Full=Na(+)/H(+) exchanger 1; Short=NHE-1; AltName: Full=Solute carrier fami" 90.32 818 100.00 100.00 5.29e-08 TPG DAA32066 "TPA: sodium/hydrogen exchanger 1 [Bos taurus]" 90.32 818 100.00 100.00 6.48e-08 stop_ save_ ###################### # Polymer residues # ###################### save_LYS_AC _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'N-ACETYL L-LYSINE' _Abbreviation_common Ac-LYS _BMRB_code LYS_AC _Standard_residue_derivative LYS loop_ _Mol_label _Residue_seq_code $TMIX_peptide 1 stop_ _Mol_empirical_formula 'C8 H16 N2 O2' _Mol_paramagnetic no loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N . N . 0 . ? CA . C . 0 . ? C . C . 0 . ? O . O . 0 . ? CB . C . 0 . ? CG . C . 0 . ? CD . C . 0 . ? CE . C . 0 . ? NZ . N . 1 . ? H . H . 0 . ? HA . H . 0 . ? HB2 . H . 0 . ? HB3 . H . 0 . ? HG2 . H . 0 . ? HG3 . H . 0 . ? HD2 . H . 0 . ? HD3 . H . 0 . ? HE2 . H . 0 . ? HE3 . H . 0 . ? HZ1 . H . 0 . ? HZ2 . H . 0 . ? HZ3 . H . 0 . ? C1 . C . 0 . ? C2 . C . 0 . ? O1 . O . 0 . ? H21 . H . 0 . ? H22 . H . 0 . ? H23 . 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 C1 . . SING N H . . SING CA C . . SING CA CB . . SING CA HA . . DOUB C O . . SING CB CG . . SING CB HB2 . . SING CB HB3 . . SING CG CD . . SING CG HG2 . . SING CG HG3 . . SING CD CE . . SING CD HD2 . . SING CD HD3 . . SING CE NZ . . SING CE HE2 . . SING CE HE3 . . SING NZ HZ1 . . SING NZ HZ2 . . SING NZ HZ3 . . DOUB C1 O1 . . SING C1 C2 . . SING C2 H21 . . SING C2 H22 . . SING C2 H23 . . stop_ save_ save_LYS_NH2 _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common L-LYSINAMIDE _Abbreviation_common LYS-NH2 _BMRB_code LYS_NH2 _Standard_residue_derivative LYS loop_ _Mol_label _Residue_seq_code $TMIX_peptide 31 stop_ _Mol_empirical_formula 'C6 H15 N3 O1' _Mol_paramagnetic no loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N . N . 0 . ? NT . N . 0 . ? CA . C . 0 . ? C . C . 0 . ? O . O . 0 . ? CB . C . 0 . ? CG . C . 0 . ? CD . C . 0 . ? CE . C . 0 . ? NZ . N . 1 . ? H . H . 0 . ? HA . H . 0 . ? HB2 . H . 0 . ? HB3 . H . 0 . ? HG2 . H . 0 . ? HG3 . H . 0 . ? HD2 . H . 0 . ? HD3 . H . 0 . ? HE2 . H . 0 . ? HE3 . H . 0 . ? HZ1 . H . 0 . ? HZ2 . H . 0 . ? HZ3 . H . 0 . ? HT1 . H . 0 . ? HT2 . 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 CA C . . SING CA CB . . SING CA HA . . DOUB C O . . SING CB CG . . SING CB HB2 . . SING CB HB3 . . SING CG CD . . SING CG HG2 . . SING CG HG3 . . SING CD CE . . SING CD HD2 . . SING CD HD3 . . SING CE NZ . . SING CE HE2 . . SING CE HE3 . . SING NZ HZ1 . . SING NZ HZ2 . . SING NZ HZ3 . . SING NT C . . SING NT HT1 . . SING NT HT2 . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $TMIX_peptide . . . . . . 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 _Details $TMIX_peptide 'obtained from a vendor' . . . . ? 'GL Biochem (Shanghai, China)' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_TMIX_peptide _Saveframe_category sample _Sample_type micelle _Details ; 0.9 0.1 mM synthetic peptide in a 95% H2O, 5% D2O solution containing ~75 mM DPC-d38 and 0.25 mM (d6)-2,2-dimethyl-2-silapentane-5-sulfonic acid (DSS) for chemical shift referencing. Solution pH was adjusted to 5.05. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $TMIX_peptide 0.9 mM 0.8 1.0 'natural abundance' DPC-d38 75 mM . . . DSS 0.25 mM . . . H2O 95 % . . . D2O 5 % . . . stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.18 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.112 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' stop_ save_ save_NMRPipe _Saveframe_category software _Name NMRPipe loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ save_ save_NMRDraw _Saveframe_category software _Name NMRDraw loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_2D_1H-13C_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_TMIX_peptide save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_TMIX_peptide save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_TMIX_peptide save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 303.15 . K pH 5.05 . pH pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference 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 internal direct ? ? ? 1.000000000 DSS C 13 'methyl protons' ppm 0.00 n/a 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_TMIX_peptide stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_1 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 1 LYS_AC H H 8.627 0.05 1 2 1 1 LYS_AC HA H 4.048 0.05 1 3 1 1 LYS_AC HB2 H 1.763 0.05 2 4 1 1 LYS_AC HD2 H 1.670 0.05 2 5 1 1 LYS_AC HD3 H 1.670 0.05 2 6 1 1 LYS_AC HE2 H 2.927 0.05 2 7 1 1 LYS_AC HE3 H 2.927 0.05 2 8 1 1 LYS_AC HG2 H 1.497 0.05 1 9 1 1 LYS_AC HG3 H 1.407 0.05 2 10 1 1 LYS_AC HZ1 H 7.653 0.05 1 11 1 1 LYS_AC HZ2 H 7.653 0.05 1 12 1 1 LYS_AC HZ3 H 7.653 0.05 1 13 1 1 LYS_AC CA C 56.900 0.5 1 14 1 1 LYS_AC CB C 32.260 0.5 1 15 1 1 LYS_AC CD C 28.650 0.5 1 16 1 1 LYS_AC CE C 41.514 0.5 1 17 1 1 LYS_AC CG C 24.826 0.5 1 18 2 2 SER H H 8.530 0.05 1 19 2 2 SER HA H 4.337 0.05 1 20 2 2 SER HB2 H 3.889 0.05 1 21 2 2 SER HB3 H 3.787 0.05 2 22 2 2 SER CA C 59.037 0.5 1 23 2 2 SER CB C 62.649 0.5 1 24 3 3 TYR H H 8.225 0.05 1 25 3 3 TYR HA H 4.485 0.05 1 26 3 3 TYR HB2 H 3.144 0.05 1 27 3 3 TYR HB3 H 3.100 0.05 2 28 3 3 TYR HD1 H 7.090 0.05 3 29 3 3 TYR HD2 H 7.090 0.05 3 30 3 3 TYR HE1 H 6.822 0.05 3 31 3 3 TYR HE2 H 6.822 0.05 3 32 3 3 TYR CB C 37.538 0.5 1 33 3 3 TYR CD1 C 132.542 0.5 3 34 3 3 TYR CD2 C 132.542 0.5 3 35 3 3 TYR CE1 C 118.412 0.5 3 36 3 3 TYR CE2 C 118.412 0.5 3 37 4 4 MET H H 8.231 0.05 1 38 4 4 MET HA H 4.260 0.05 1 39 4 4 MET HB2 H 2.163 0.05 5 40 4 4 MET HB3 H 2.123 0.05 2 41 4 4 MET HG2 H 2.716 0.05 5 42 4 4 MET HG3 H 2.603 0.05 2 43 4 4 MET CB C 31.042 0.5 1 44 4 4 MET CG C 32.279 0.5 1 45 5 5 ALA H H 8.049 0.05 1 46 5 5 ALA HA H 4.140 0.05 1 47 5 5 ALA HB H 1.408 0.05 1 48 5 5 ALA CA C 54.402 0.5 1 49 5 5 ALA CB C 17.687 0.5 1 50 6 6 TYR H H 7.732 0.05 1 51 6 6 TYR HA H 4.321 0.05 1 52 6 6 TYR HB2 H 3.337 0.05 1 53 6 6 TYR HB3 H 3.167 0.05 2 54 6 6 TYR HD1 H 7.156 0.05 3 55 6 6 TYR HD2 H 7.156 0.05 3 56 6 6 TYR HE1 H 6.798 0.05 3 57 6 6 TYR HE2 H 6.798 0.05 3 58 6 6 TYR CB C 38.168 0.5 1 59 6 6 TYR CD1 C 133.029 0.5 3 60 6 6 TYR CD2 C 133.029 0.5 3 61 6 6 TYR CE1 C 118.431 0.5 3 62 6 6 TYR CE2 C 118.431 0.5 3 63 7 7 LEU H H 7.975 0.05 1 64 7 7 LEU HA H 4.039 0.05 1 65 7 7 LEU HB2 H 1.889 0.05 2 66 7 7 LEU HB3 H 1.889 0.05 2 67 7 7 LEU HD1 H 0.973 0.05 2 68 7 7 LEU HD2 H 0.928 0.05 2 69 7 7 LEU HG H 1.652 0.05 1 70 7 7 LEU CA C 58.149 0.5 1 71 7 7 LEU CB C 41.440 0.5 1 72 7 7 LEU CD1 C 24.858 0.5 2 73 7 7 LEU CD2 C 23.623 0.5 2 74 8 8 SER H H 8.192 0.05 1 75 8 8 SER HA H 4.098 0.05 1 76 8 8 SER HB2 H 3.986 0.05 1 77 8 8 SER HB3 H 3.921 0.05 2 78 8 8 SER CB C 62.866 0.5 1 79 9 9 ALA H H 7.852 0.05 1 80 9 9 ALA HA H 4.243 0.05 1 81 9 9 ALA HB H 1.546 0.05 1 82 9 9 ALA CA C 53.997 0.5 1 83 9 9 ALA CB C 18.151 0.5 1 84 10 10 GLU H H 7.938 0.05 1 85 10 10 GLU HA H 4.435 0.05 1 86 10 10 GLU HB2 H 2.189 0.05 1 87 10 10 GLU HB3 H 1.918 0.05 2 88 10 10 GLU HG2 H 2.412 0.05 2 89 10 10 GLU HG3 H 2.412 0.05 2 90 10 10 GLU CB C 28.547 0.5 1 91 10 10 GLU CG C 32.671 0.5 1 92 11 11 LEU H H 7.843 0.05 1 93 11 11 LEU HA H 3.993 0.05 1 94 11 11 LEU HB2 H 1.821 0.05 2 95 11 11 LEU HB3 H 1.821 0.05 2 96 11 11 LEU HD1 H 0.925 0.05 2 97 11 11 LEU HD2 H 0.838 0.05 2 98 11 11 LEU HG H 1.548 0.05 1 99 11 11 LEU CA C 57.197 0.5 1 100 11 11 LEU CD1 C 25.498 0.5 2 101 11 11 LEU CD2 C 23.516 0.5 2 102 12 12 PHE H H 7.997 0.05 1 103 12 12 PHE HA H 4.419 0.05 1 104 12 12 PHE HB2 H 3.140 0.05 1 105 12 12 PHE HB3 H 3.118 0.05 2 106 12 12 PHE HD1 H 7.205 0.05 3 107 12 12 PHE HD2 H 7.188 0.05 3 108 12 12 PHE HE1 H 7.257 0.05 3 109 12 12 PHE HE2 H 7.257 0.05 3 110 12 12 PHE CA C 56.191 0.5 1 111 12 12 PHE CD1 C 131.837 0.5 3 112 12 12 PHE CD2 C 131.837 0.5 3 113 12 12 PHE CE1 C 131.249 0.5 3 114 12 12 PHE CE2 C 131.249 0.5 3 115 12 12 PHE CZ C 129.762 0.5 1 116 13 13 HIS H H 7.729 0.05 1 117 13 13 HIS HA H 4.514 0.05 1 118 13 13 HIS HB2 H 3.337 0.05 1 119 13 13 HIS HB3 H 3.166 0.05 2 120 13 13 HIS HD1 H 8.699 0.05 1 121 13 13 HIS HD2 H 7.375 0.05 1 122 13 13 HIS HE1 H 8.618 0.05 1 123 13 13 HIS CB C 28.299 0.5 1 124 13 13 HIS CE1 C 137.088 0.5 1 125 14 14 LEU H H 8.282 0.05 1 126 14 14 LEU HA H 4.260 0.05 1 127 14 14 LEU HB2 H 1.881 0.05 2 128 14 14 LEU HB3 H 1.881 0.05 2 129 14 14 LEU HD1 H 0.946 0.05 2 130 14 14 LEU HD2 H 0.875 0.05 2 131 14 14 LEU HG H 1.709 0.05 1 132 14 14 LEU CA C 57.746 0.5 1 133 14 14 LEU CD2 C 23.308 0.5 2 134 15 15 SER H H 7.789 0.05 1 135 15 15 SER HA H 4.130 0.05 1 136 15 15 SER HB2 H 3.947 0.05 2 137 15 15 SER HB3 H 3.947 0.05 2 138 15 15 SER CA C 61.040 0.5 1 139 16 16 GLY H H 8.502 0.05 1 140 16 16 GLY HA2 H 4.071 0.05 1 141 16 16 GLY HA3 H 3.955 0.05 2 142 16 16 GLY CA C 46.125 0.5 1 143 17 17 ILE H H 7.923 0.05 1 144 17 17 ILE HA H 3.933 0.05 1 145 17 17 ILE HB H 2.040 0.05 1 146 17 17 ILE HD1 H 0.891 0.05 1 147 17 17 ILE HG12 H 1.646 0.05 1 148 17 17 ILE HG13 H 1.272 0.05 2 149 17 17 ILE HG2 H 0.959 0.05 1 150 17 17 ILE CA C 63.494 0.5 1 151 17 17 ILE CB C 37.430 0.5 1 152 17 17 ILE CD1 C 12.882 0.5 1 153 17 17 ILE CG1 C 28.506 0.5 1 154 17 17 ILE CG2 C 17.342 0.5 1 155 18 18 MET H H 8.379 0.05 1 156 18 18 MET HA H 4.190 0.05 1 157 18 18 MET HB2 H 2.164 0.05 1 158 18 18 MET HB3 H 2.101 0.05 2 159 18 18 MET HG2 H 2.710 0.05 1 160 18 18 MET HG3 H 2.557 0.05 2 161 18 18 MET CA C 58.093 0.5 1 162 18 18 MET CB C 31.047 0.5 1 163 18 18 MET CG C 32.278 0.5 1 164 19 19 ALA H H 7.947 0.05 1 165 19 19 ALA HA H 4.142 0.05 1 166 19 19 ALA HB H 1.505 0.05 1 167 19 19 ALA CA C 54.412 0.5 1 168 19 19 ALA CB C 17.646 0.5 1 169 20 20 LEU H H 7.629 0.05 1 170 20 20 LEU HA H 4.158 0.05 1 171 20 20 LEU HB2 H 1.766 0.05 1 172 20 20 LEU HB3 H 1.727 0.05 2 173 20 20 LEU HD1 H 0.936 0.05 2 174 20 20 LEU HD2 H 0.900 0.05 2 175 20 20 LEU HG H 1.929 0.05 1 176 20 20 LEU CA C 57.253 0.5 1 177 20 20 LEU CB C 41.590 0.5 1 178 20 20 LEU CD1 C 24.668 0.5 2 179 20 20 LEU CD2 C 23.855 0.5 2 180 20 20 LEU CG C 28.577 0.5 1 181 21 21 ILE H H 8.066 0.05 1 182 21 21 ILE HA H 3.762 0.05 1 183 21 21 ILE HB H 2.003 0.05 1 184 21 21 ILE HD1 H 0.854 0.05 1 185 21 21 ILE HG12 H 1.802 0.05 1 186 21 21 ILE HG13 H 1.115 0.05 2 187 21 21 ILE HG2 H 0.905 0.05 1 188 21 21 ILE CA C 64.195 0.5 1 189 21 21 ILE CB C 37.651 0.5 1 190 21 21 ILE CD1 C 13.238 0.5 1 191 21 21 ILE CG1 C 28.364 0.5 1 192 21 21 ILE CG2 C 17.107 0.5 1 193 22 22 ALA H H 8.286 0.05 1 194 22 22 ALA HA H 4.116 0.05 1 195 22 22 ALA HB H 1.494 0.05 1 196 22 22 ALA CA C 54.158 0.5 1 197 22 22 ALA CB C 18.189 0.5 1 198 23 23 SER H H 7.839 0.05 1 199 23 23 SER HA H 4.332 0.05 1 200 23 23 SER HB2 H 4.019 0.05 1 201 23 23 SER HB3 H 3.998 0.05 2 202 23 23 SER CA C 59.964 0.5 1 203 23 23 SER CB C 62.414 0.5 1 204 24 24 GLY H H 8.059 0.05 1 205 24 24 GLY HA2 H 4.005 0.05 1 206 24 24 GLY HA3 H 3.932 0.05 2 207 24 24 GLY CA C 45.582 0.5 1 208 25 25 VAL H H 7.791 0.05 1 209 25 25 VAL HA H 4.028 0.05 1 210 25 25 VAL HB H 2.177 0.05 1 211 25 25 VAL HG1 H 0.980 0.05 2 212 25 25 VAL HG2 H 0.940 0.05 2 213 25 25 VAL CA C 63.240 0.5 1 214 25 25 VAL CB C 32.014 0.5 1 215 25 25 VAL CG1 C 20.891 0.5 2 216 25 25 VAL CG2 C 21.055 0.5 2 217 26 26 VAL H H 7.811 0.05 1 218 26 26 VAL HA H 4.061 0.05 1 219 26 26 VAL HB H 2.137 0.05 1 220 26 26 VAL HG1 H 0.951 0.05 2 221 26 26 VAL HG2 H 0.938 0.05 2 222 26 26 VAL CA C 62.455 0.5 1 223 26 26 VAL CB C 32.009 0.5 1 224 26 26 VAL CG2 C 21.055 0.5 2 225 27 27 MET H H 8.111 0.05 1 226 27 27 MET HA H 4.478 0.05 1 227 27 27 MET HB2 H 2.093 0.05 1 228 27 27 MET HB3 H 2.032 0.05 2 229 27 27 MET HG2 H 2.581 0.05 1 230 27 27 MET HG3 H 2.514 0.05 2 231 27 27 MET CA C 54.779 0.5 1 232 27 27 MET CB C 32.677 0.5 1 233 27 27 MET CG C 31.800 0.5 1 234 28 28 ARG H H 8.122 0.05 1 235 28 28 ARG HA H 4.534 0.05 1 236 28 28 ARG HB2 H 1.847 0.05 1 237 28 28 ARG HB3 H 1.764 0.05 2 238 28 28 ARG HD2 H 3.219 0.05 1 239 28 28 ARG HD3 H 3.201 0.05 2 240 28 28 ARG HE H 7.454 0.05 1 241 28 28 ARG HG2 H 1.679 0.05 2 242 28 28 ARG HG3 H 1.679 0.05 2 243 28 28 ARG CA C 53.784 0.5 1 244 28 28 ARG CB C 29.643 0.5 1 245 28 28 ARG CD C 43.068 0.5 1 246 28 28 ARG CG C 26.624 0.5 1 247 29 29 PRO HA H 4.422 0.05 1 248 29 29 PRO HB2 H 2.297 0.05 1 249 29 29 PRO HB3 H 1.885 0.05 2 250 29 29 PRO HD2 H 3.789 0.05 1 251 29 29 PRO HD3 H 3.634 0.05 2 252 29 29 PRO HG2 H 2.034 0.05 1 253 29 29 PRO HG3 H 1.992 0.05 2 254 29 29 PRO CA C 62.686 0.5 1 255 29 29 PRO CB C 31.694 0.5 1 256 29 29 PRO CD C 50.130 0.5 1 257 29 29 PRO CG C 27.027 0.5 1 258 30 30 LYS H H 8.463 0.05 1 259 30 30 LYS HA H 4.273 0.05 1 260 30 30 LYS HB2 H 1.820 0.05 1 261 30 30 LYS HB3 H 1.754 0.05 2 262 30 30 LYS HD2 H 1.682 0.05 2 263 30 30 LYS HD3 H 1.682 0.05 2 264 30 30 LYS HE2 H 2.994 0.05 2 265 30 30 LYS HE3 H 2.994 0.05 2 266 30 30 LYS HG2 H 1.469 0.05 1 267 30 30 LYS HG3 H 1.429 0.05 2 268 30 30 LYS HZ H 7.559 0.05 1 269 30 30 LYS CA C 55.725 0.5 1 270 30 30 LYS CB C 32.692 0.5 1 271 30 30 LYS CD C 28.657 0.5 1 272 30 30 LYS CE C 41.697 0.5 1 273 30 30 LYS CG C 24.309 0.5 1 274 31 31 LYS_NH2 H H 8.301 0.05 1 275 31 31 LYS_NH2 HA H 4.266 0.05 1 276 31 31 LYS_NH2 HB2 H 1.819 0.05 1 277 31 31 LYS_NH2 HB3 H 1.750 0.05 2 278 31 31 LYS_NH2 HD2 H 1.678 0.05 2 279 31 31 LYS_NH2 HD3 H 1.678 0.05 2 280 31 31 LYS_NH2 HE2 H 2.977 0.05 2 281 31 31 LYS_NH2 HE3 H 2.977 0.05 2 282 31 31 LYS_NH2 HG2 H 1.452 0.05 1 283 31 31 LYS_NH2 HG3 H 1.404 0.05 2 284 31 31 LYS_NH2 HZ1 H 7.559 0.05 1 285 31 31 LYS_NH2 HZ2 H 7.559 0.05 1 286 31 31 LYS_NH2 HZ3 H 7.559 0.05 1 287 31 31 LYS_NH2 CA C 55.725 0.5 1 288 31 31 LYS_NH2 CB C 32.692 0.5 1 289 31 31 LYS_NH2 CD C 28.657 0.5 1 290 31 31 LYS_NH2 CE C 41.702 0.5 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 39 41 stop_ save_