data_7245 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structural and Functional Characterization of TM VII of the NHE1 Isoform of the Na+/H+ Exchanger ; _BMRB_accession_number 7245 _BMRB_flat_file_name bmr7245.str _Entry_type original _Submission_date 2006-07-25 _Accession_date 2006-07-26 _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 Rainey Jan K. . 2 Ding Jie . . 3 Xu Carolyn . . 4 Fliegel Larry . . 5 Sykes Brian D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 169 "13C chemical shifts" 69 "15N chemical shifts" 6 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-16 update BMRB 'complete entry citation' 2006-08-12 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural and functional characterization of transmembrane segment VII of the Na+/H+ exchanger isoform 1. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16861220 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ding Jie . . 2 Rainey Jan K. . 3 Xu Carolyn . . 4 Sykes Brian D. . 5 Fliegel Larry . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 281 _Journal_issue 40 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 29817 _Page_last 29829 _Year 2006 _Details 'The first and second authors contributed equally to this publication.' loop_ _Keyword 'Membrane protein' 'DPC micelle' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'TM VII of Na+/H+ exchanger' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'TM VII of Na+/H+ exchanger' $TM_VII_peptide stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_TM_VII_peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'TM VII of Na+/H+ exchanger' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 28 _Mol_residue_sequence ; HINELLHILVFGESLLNDAV TVVLYKKX ; loop_ _Residue_seq_code _Residue_label 1 HIS 2 ILE 3 ASN 4 GLU 5 LEU 6 LEU 7 HIS 8 ILE 9 LEU 10 VAL 11 PHE 12 GLY 13 GLU 14 SER 15 LEU 16 LEU 17 ASN 18 ASP 19 ALA 20 VAL 21 THR 22 VAL 23 VAL 24 LEU 25 TYR 26 LYS 27 LYS 28 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 19484 entity 96.30 57 100.00 100.00 1.07e-07 PDB 2HTG "Structural And Functional Characterization Of Tm Vii Of The Nhe1 Isoform Of The Na+H+ EXCHANGER" 96.30 28 100.00 100.00 1.43e-07 PDB 2MDF "Nmr Structure Of A Two-transmembrane Segment Tm Vi-vii Of Nhe1" 96.30 57 100.00 100.00 1.07e-07 DBJ BAE02258 "unnamed protein product [Macaca fascicularis]" 85.19 315 100.00 100.00 6.94e-05 DBJ BAE29332 "unnamed protein product [Mus musculus]" 92.59 820 100.00 100.00 3.80e-06 DBJ BAE32882 "unnamed protein product [Mus musculus]" 92.59 820 100.00 100.00 3.76e-06 DBJ BAE38221 "unnamed protein product [Mus musculus]" 92.59 549 100.00 100.00 1.09e-05 DBJ BAE75800 "NHE1 [Takifugu obscurus]" 92.59 730 100.00 100.00 6.00e-06 EMBL CAA42558 "Na(+)/H(+) exchanger [Oryctolagus cuniculus]" 92.59 816 100.00 100.00 6.01e-06 EMBL CAA43721 "Na(+)/H(+) exchanger [Oryctolagus cuniculus]" 92.59 816 100.00 100.00 5.84e-06 EMBL CAA48771 "Na/H exchanger [Cricetulus griseus]" 92.59 822 100.00 100.00 3.77e-06 EMBL CAA69925 "Na+/H+ antiporter [Xenopus laevis]" 92.59 781 100.00 100.00 8.04e-06 EMBL CAB45232 "sodium hydrogen exchanger [Cyprinus carpio]" 92.59 698 100.00 100.00 8.24e-06 GB AAA31092 "Na+-H+ exchanger [Sus scrofa]" 92.59 818 100.00 100.00 3.83e-06 GB AAA91483 "Na+/H+ antiporter protein [Bos taurus]" 92.59 817 100.00 100.00 2.44e-06 GB AAA92976 "Na+/H+ exchanger [Mus musculus]" 92.59 820 100.00 100.00 3.80e-06 GB AAA98479 "sodium-hydrogen exchange protein-isoform 1 [Rattus norvegicus]" 92.59 820 100.00 100.00 3.76e-06 GB AAB20633 "Na(+)-H+ exchanger [Sus scrofa]" 92.59 818 100.00 100.00 3.76e-06 REF NP_001007104 "sodium/hydrogen exchanger 1 [Sus scrofa]" 92.59 818 100.00 100.00 3.76e-06 REF NP_001038108 "sodium/hydrogen exchanger 1 precursor [Gallus gallus]" 92.59 803 100.00 100.00 3.27e-06 REF NP_001081553 "solute carrier family 9, subfamily A (NHE1, cation proton antiporter 1), member 1 [Xenopus laevis]" 92.59 781 100.00 100.00 8.04e-06 REF NP_001095191 "sodium/hydrogen exchanger 1 [Oryctolagus cuniculus]" 92.59 816 100.00 100.00 6.01e-06 REF NP_001106952 "sodium/hydrogen exchanger 1 precursor [Danio rerio]" 92.59 653 100.00 100.00 2.69e-05 SP P19634 "RecName: Full=Sodium/hydrogen exchanger 1; AltName: Full=APNH; AltName: Full=Na(+)/H(+) antiporter, amiloride-sensitive; AltNam" 92.59 815 100.00 100.00 3.83e-06 SP P23791 "RecName: Full=Sodium/hydrogen exchanger 1; AltName: Full=Na(+)/H(+) exchanger 1; Short=NHE-1; AltName: Full=Solute carrier fami" 92.59 816 100.00 100.00 6.01e-06 SP P26431 "RecName: Full=Sodium/hydrogen exchanger 1; AltName: Full=Na(+)/H(+) exchanger 1; Short=NHE-1; AltName: Full=Solute carrier fami" 92.59 820 100.00 100.00 3.76e-06 SP P48761 "RecName: Full=Sodium/hydrogen exchanger 1; AltName: Full=Na(+)/H(+) exchanger 1; Short=NHE-1; AltName: Full=Solute carrier fami" 92.59 822 100.00 100.00 3.77e-06 SP P48762 "RecName: Full=Sodium/hydrogen exchanger 1; AltName: Full=Na(+)/H(+) exchanger 1; Short=NHE-1; AltName: Full=Solute carrier fami" 92.59 818 100.00 100.00 3.83e-06 TPG DAA32066 "TPA: sodium/hydrogen exchanger 1 [Bos taurus]" 92.59 818 100.00 100.00 2.77e-06 stop_ 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 Fri Sep 23 15:45:54 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_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $TM_VII_peptide Human 9606 Eukaryota Metazoa Homo sapiens 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 $TM_VII_peptide 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelle _Details '90% H2O:10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TM_VII_peptide 1 mM none DPC 75 mM [U-2H] DSS 1 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type micelle _Details ; 15N labels selectively incorporated at L254, L258, G261, L264, A268, and L273. 90% H2O:10% D2O. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TM_VII_peptide 1 mM [15N]-L5,L9,G12,L15,A19,L24 DPC 75 mM [U-2H] DSS 1 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_800MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_500MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_HSQC_(natural_abundance)_1 _Saveframe_category NMR_applied_experiment _Experiment_name 'HSQC (natural abundance)' _Sample_label . save_ save_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label . save_ save_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label . save_ save_15N-1H_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-1H HSQC' _Sample_label . save_ save_15N-edited_NOESY-HSQC_(at_500_MHz)_5 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited NOESY-HSQC (at 500 MHz)' _Sample_label . save_ save_15N-edited_TOCSY-HSQC_(at_500_MHz)_6 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited TOCSY-HSQC (at 500 MHz)' _Sample_label . save_ save_HSQC_(natural_abundance) _Saveframe_category NMR_applied_experiment _Experiment_name 'HSQC (natural abundance)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_15N-1H_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '15N-1H HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_15N-edited_NOESY-HSQC_(at_500_MHz) _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited NOESY-HSQC (at 500 MHz)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_15N-edited_TOCSY-HSQC_(at_500_MHz) _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited TOCSY-HSQC (at 500 MHz)' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.8 0.1 pH temperature 303 0.05 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'TM VII of Na+/H+ exchanger' _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 1 HIS HA H 4.38 0.05 1 2 1 1 HIS HB2 H 3.45 0.05 1 3 1 1 HIS HB3 H 3.34 0.05 1 4 1 1 HIS HD2 H 7.42 0.05 1 5 1 1 HIS HE1 H 8.59 0.05 1 6 1 1 HIS CA C 56.2 0.6 1 7 1 1 HIS CB C 29.3 0.5 1 8 1 1 HIS CD2 C 120.4 0.5 1 9 1 1 HIS CE1 C 137.3 0.5 1 10 2 2 ILE H H 8.19 0.05 1 11 2 2 ILE HA H 4.10 0.05 1 12 2 2 ILE HB H 1.98 0.05 1 13 2 2 ILE HG12 H 1.56 0.05 1 14 2 2 ILE HG13 H 1.30 0.05 1 15 2 2 ILE HG2 H 0.96 0.05 5 16 2 2 ILE HD1 H 0.91 0.05 5 17 2 2 ILE CA C 62.2 0.2 1 18 2 2 ILE CB C 37.9 0.5 1 19 2 2 ILE CG1 C 27.8 0.5 1 20 2 2 ILE CG2 C 17.2 0.5 1 21 2 2 ILE CD1 C 13.1 0.5 1 22 3 3 ASN H H 8.91 0.05 1 23 3 3 ASN HA H 4.44 0.05 1 24 3 3 ASN HB2 H 2.85 0.05 1 25 3 3 ASN HB3 H 2.78 0.05 1 26 3 3 ASN HD21 H 7.73 0.05 1 27 3 3 ASN HD22 H 6.90 0.05 1 28 3 3 ASN CA C 55.5 0.5 1 29 3 3 ASN CB C 37.5 0.5 1 30 4 4 GLU H H 8.55 0.05 1 31 4 4 GLU HA H 4.17 0.05 1 32 4 4 GLU HB2 H 2.19 0.05 1 33 4 4 GLU HB3 H 2.06 0.05 1 34 4 4 GLU HG2 H 2.48 0.05 1 35 4 4 GLU HG3 H 2.39 0.05 1 36 4 4 GLU CA C 58.2 0.2 1 37 4 4 GLU CB C 28.1 0.5 1 38 4 4 GLU CG C 34.5 0.5 1 39 5 5 LEU H H 7.94 0.05 1 40 5 5 LEU HA H 4.12 0.05 1 41 5 5 LEU HB2 H 1.79 0.05 4 42 5 5 LEU HB3 H 1.74 0.05 4 43 5 5 LEU HG H 1.74 0.05 4 44 5 5 LEU HD1 H 0.96 0.05 5 45 5 5 LEU HD2 H 0.91 0.05 5 46 5 5 LEU CA C 57.2 0.5 1 47 5 5 LEU N N 119.2 0.5 1 48 6 6 LEU H H 8.09 0.05 1 49 6 6 LEU HA H 4.03 0.05 1 50 6 6 LEU HB2 H 1.79 0.05 4 51 6 6 LEU HB3 H 1.79 0.05 4 52 6 6 LEU HG H 1.79 0.05 4 53 6 6 LEU HD1 H 0.88 0.05 1 54 6 6 LEU HD2 H 0.85 0.05 1 55 6 6 LEU CA C 57.6 0.3 1 56 7 7 HIS H H 8.00 0.05 5 57 7 7 HIS HA H 4.43 0.05 1 58 7 7 HIS HB2 H 3.37 0.05 1 59 7 7 HIS HB3 H 3.37 0.05 1 60 7 7 HIS HD2 H 7.27 0.05 1 61 7 7 HIS HE1 H 8.61 0.05 1 62 7 7 HIS CA C 57.8 0.2 1 63 7 7 HIS CB C 27.6 0.5 1 64 7 7 HIS CD2 C 119.3 0.5 1 65 7 7 HIS CE1 C 136.3 0.5 1 66 8 8 ILE H H 7.91 0.05 1 67 8 8 ILE HA H 3.81 0.05 1 68 8 8 ILE HB H 2.13 0.05 5 69 8 8 ILE HG12 H 1.21 0.05 1 70 8 8 ILE HG2 H 0.96 0.05 1 71 8 8 ILE HD1 H 0.90 0.05 1 72 8 8 ILE CA C 64.1 0.4 1 73 8 8 ILE CB C 37.4 0.5 1 74 8 8 ILE CG2 C 17.3 0.5 1 75 8 8 ILE CD1 C 13.2 0.5 1 76 9 9 LEU H H 8.04 0.05 1 77 9 9 LEU HA H 4.04 0.05 1 78 9 9 LEU HB2 H 1.72 0.05 4 79 9 9 LEU HB3 H 1.72 0.05 4 80 9 9 LEU HG H 1.72 0.05 4 81 9 9 LEU HD1 H 0.96 0.05 1 82 9 9 LEU HD2 H 0.91 0.05 1 83 9 9 LEU CA C 57.5 0.3 1 84 9 9 LEU N N 119.9 0.5 1 85 10 10 VAL H H 8.06 0.05 1 86 10 10 VAL HA H 3.75 0.05 1 87 10 10 VAL HB H 2.11 0.05 5 88 10 10 VAL HG1 H 1.06 0.05 1 89 10 10 VAL HG2 H 0.93 0.05 1 90 10 10 VAL CA C 65.8 0.2 1 91 10 10 VAL CB C 31.4 0.5 1 92 11 11 PHE H H 7.94 0.05 1 93 11 11 PHE HA H 4.43 0.05 1 94 11 11 PHE HB2 H 3.20 0.05 1 95 11 11 PHE HB3 H 3.20 0.05 1 96 11 11 PHE HD1 H 7.24 0.05 1 97 11 11 PHE HD2 H 7.24 0.05 1 98 11 11 PHE HE1 H 7.31 0.05 4 99 11 11 PHE HE2 H 7.31 0.05 4 100 11 11 PHE HZ H 7.30 0.05 4 101 11 11 PHE CA C 60.1 0.15 1 102 11 11 PHE CB C 38.3 0.5 1 103 11 11 PHE CD1 C 131.2 0.5 1 104 11 11 PHE CD2 C 131.2 0.5 1 105 11 11 PHE CE1 C 130.9 0.5 1 106 11 11 PHE CE2 C 130.9 0.5 1 107 11 11 PHE CZ C 129.2 0.5 1 108 12 12 GLY H H 8.79 0.05 1 109 12 12 GLY HA2 H 3.73 0.05 1 110 12 12 GLY HA3 H 3.65 0.05 1 111 12 12 GLY CA C 46.7 0.1 1 112 12 12 GLY N N 107.3 0.5 1 113 13 13 GLU H H 8.49 0.05 1 114 13 13 GLU HA H 3.89 0.05 5 115 13 13 GLU HB2 H 2.25 0.05 5 116 13 13 GLU HB3 H 2.21 0.05 1 117 13 13 GLU HG2 H 2.56 0.05 1 118 13 13 GLU HG3 H 2.38 0.05 1 119 13 13 GLU CA C 59.1 0.2 1 120 13 13 GLU CB C 27.6 0.5 1 121 13 13 GLU CG C 33.3 0.5 1 122 14 14 SER H H 8.01 0.05 5 123 14 14 SER HA H 4.25 0.05 1 124 14 14 SER HB2 H 3.98 0.05 1 125 14 14 SER HB3 H 3.98 0.05 1 126 14 14 SER CA C 61.0 0.2 1 127 14 14 SER CB C 62.2 0.5 1 128 15 15 LEU H H 7.78 0.05 5 129 15 15 LEU HA H 4.16 0.05 1 130 15 15 LEU HB2 H 1.77 0.05 4 131 15 15 LEU HB3 H 1.77 0.05 4 132 15 15 LEU HG H 1.77 0.05 4 133 15 15 LEU HD1 H 0.82 0.05 4 134 15 15 LEU HD2 H 0.82 0.05 4 135 15 15 LEU CA C 56.7 0.4 1 136 15 15 LEU N N 122.2 0.5 1 137 16 16 LEU H H 8.00 0.05 1 138 16 16 LEU HA H 4.03 0.05 1 139 16 16 LEU HB2 H 1.66 0.05 4 140 16 16 LEU HB3 H 1.66 0.05 4 141 16 16 LEU HG H 1.66 0.05 4 142 16 16 LEU HD1 H 0.90 0.05 1 143 16 16 LEU HD2 H 0.86 0.05 1 144 16 16 LEU CA C 57.6 0.3 1 145 17 17 ASN H H 8.19 0.05 1 146 17 17 ASN HA H 4.40 0.05 1 147 17 17 ASN HB2 H 2.88 0.05 1 148 17 17 ASN HB3 H 2.82 0.05 1 149 17 17 ASN HD21 H 7.56 0.05 1 150 17 17 ASN HD22 H 6.79 0.05 1 151 17 17 ASN CA C 55.6 0.5 1 152 17 17 ASN CB C 38.3 0.5 1 153 18 18 ASP H H 8.27 0.05 5 154 18 18 ASP HA H 4.44 0.05 5 155 18 18 ASP HB2 H 2.73 0.05 1 156 18 18 ASP HB3 H 2.71 0.05 1 157 18 18 ASP CA C 56.0 0.5 1 158 18 18 ASP CB C 37.8 0.5 1 159 19 19 ALA H H 8.32 0.05 5 160 19 19 ALA HA H 4.05 0.05 1 161 19 19 ALA HB H 1.50 0.05 5 162 19 19 ALA CA C 54.8 0.2 1 163 19 19 ALA CB C 18.0 0.5 1 164 19 19 ALA N N 122.1 0.5 1 165 20 20 VAL H H 8.30 0.05 1 166 20 20 VAL HA H 3.58 0.05 1 167 20 20 VAL HB H 2.27 0.05 1 168 20 20 VAL HG1 H 1.09 0.05 5 169 20 20 VAL HG2 H 0.97 0.05 5 170 20 20 VAL CA C 66.1 0.2 1 171 20 20 VAL CB C 31.4 0.5 1 172 21 21 THR H H 7.99 0.05 5 173 21 21 THR HA H 3.90 0.05 5 174 21 21 THR HB H 4.37 0.05 1 175 21 21 THR HG2 H 1.25 0.05 1 176 21 21 THR CA C 66.2 0.2 1 177 21 21 THR CB C 68.2 0.5 1 178 21 21 THR CG2 C 21.5 0.5 1 179 22 22 VAL H H 7.78 0.05 5 180 22 22 VAL HA H 3.81 0.05 1 181 22 22 VAL HB H 2.25 0.05 5 182 22 22 VAL HG1 H 1.09 0.05 5 183 22 22 VAL HG2 H 0.98 0.05 5 184 22 22 VAL CA C 65.4 0.2 1 185 22 22 VAL CB C 31.4 0.5 1 186 23 23 VAL H H 7.94 0.05 1 187 23 23 VAL HA H 3.70 0.05 1 188 23 23 VAL HB H 2.20 0.05 1 189 23 23 VAL HG1 H 1.07 0.05 1 190 23 23 VAL HG2 H 0.94 0.05 1 191 23 23 VAL CA C 65.8 0.2 1 192 23 23 VAL CB C 31.4 0.5 1 193 24 24 LEU H H 8.25 0.05 1 194 24 24 LEU HA H 4.11 0.05 5 195 24 24 LEU HB2 H 1.75 0.05 4 196 24 24 LEU HB3 H 1.75 0.05 4 197 24 24 LEU HG H 1.75 0.05 4 198 24 24 LEU HD1 H 0.87 0.05 1 199 24 24 LEU HD2 H 0.83 0.05 1 200 24 24 LEU CA C 57.0 0.5 1 201 24 24 LEU N N 118.1 0.5 1 202 25 25 TYR H H 7.88 0.05 1 203 25 25 TYR HA H 4.46 0.05 5 204 25 25 TYR HB2 H 3.17 0.05 1 205 25 25 TYR HB3 H 3.17 0.05 1 206 25 25 TYR HD1 H 7.12 0.05 5 207 25 25 TYR HD2 H 7.12 0.05 5 208 25 25 TYR HE1 H 6.80 0.05 1 209 25 25 TYR HE2 H 6.80 0.05 1 210 25 25 TYR CA C 58.7 0.2 1 211 25 25 TYR CB C 37.9 0.5 1 212 25 25 TYR CD1 C 132.5 0.5 1 213 25 25 TYR CD2 C 132.5 0.5 1 214 25 25 TYR CE1 C 117.7 0.5 1 215 25 25 TYR CE2 C 117.7 0.5 1 216 26 26 LYS H H 7.99 0.05 5 217 26 26 LYS HA H 4.11 0.05 5 218 26 26 LYS HB2 H 1.90 0.05 1 219 26 26 LYS HB3 H 1.90 0.05 1 220 26 26 LYS HG2 H 1.40 0.05 1 221 26 26 LYS HG3 H 1.40 0.05 1 222 26 26 LYS HD2 H 1.76 0.05 1 223 26 26 LYS HD3 H 1.76 0.05 1 224 26 26 LYS HE2 H 2.94 0.05 5 225 26 26 LYS HE3 H 2.94 0.05 5 226 26 26 LYS HZ H 7.77 0.05 1 227 26 26 LYS CA C 56.9 0.6 1 228 26 26 LYS CB C 32.0 0.5 1 229 27 27 LYS H H 8.10 0.05 1 230 27 27 LYS HA H 4.17 0.05 1 231 27 27 LYS HB2 H 1.87 0.05 1 232 27 27 LYS HB3 H 1.82 0.05 1 233 27 27 LYS HG2 H 1.50 0.05 5 234 27 27 LYS HG3 H 1.50 0.05 5 235 27 27 LYS HD2 H 1.67 0.05 1 236 27 27 LYS HD3 H 1.67 0.05 1 237 27 27 LYS HE2 H 2.96 0.05 5 238 27 27 LYS HE3 H 2.96 0.05 5 239 27 27 LYS HZ H 7.76 0.05 1 240 27 27 LYS CA C 56.3 0.4 1 241 27 27 LYS CB C 32.4 0.5 1 242 27 27 LYS CG C 24.5 0.5 1 243 27 28 NH2 HN1 H 7.30 0.05 1 244 27 28 NH2 HN2 H 7.11 0.05 5 stop_ loop_ _Atom_shift_assign_ID_ambiguity 41 '42,43' '50,51,52' '78,79,80' '98,99,100' '130,131,132' '133,133,133,134,134,134' '139,140,141' '196,197,198' '15,15,15,44,44,44' '16,16,16,45,45,45' 56 68 '87,181' 114 115 122 128 153 154 159 '161,161,161' '168,168,168,182,182,182' '169,169,169,183,183,183' 172 173 179 195 203 '206,207' '216,231' 217 '224,225,239,239' '235,236' stop_ save_