data_16056 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; STRUCTURAL AND FUNCTIONAL ANALYSIS OF TM XI OF THE NHE1 ISOFORM OF THE NA+/H+ EXCHANGER ; _BMRB_accession_number 16056 _BMRB_flat_file_name bmr16056.str _Entry_type original _Submission_date 2008-12-09 _Accession_date 2008-12-09 _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 Lee Brian L. . 2 Li Xiuju . . 3 Liu Yongsheng . . 4 Sykes Brian D. . 5 Fliegel Larry . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 168 "13C chemical shifts" 46 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-10-10 update author 'update residue sequence' 2009-04-22 update author 'complete entry citation' 2009-01-21 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural and Functional Analysis of TM XI of the NHE1 Isoform of the Na+/H+ Exchanger' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19176522 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lee Brian L. . 2 Li Xiuju . . 3 Liu Yongsheng . . 4 Sykes Brian D. . 5 Fliegel Larry . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 284 _Journal_issue 17 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11546 _Page_last 11556 _Year 2009 _Details . loop_ _Keyword NMR micelle transmembrane 'Na+/H+ exchanger' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name TMXI _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label TMXI $TMXI stop_ _System_molecular_weight 2858 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_TMXI _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TMXI _Molecular_mass 2860.407 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 28 _Mol_residue_sequence ; XKDQFIIAYGGLRGAIAFSL GYLLDKKX ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 447 ACE 2 447 LYS 3 448 ASP 4 449 GLN 5 450 PHE 6 451 ILE 7 452 ILE 8 453 ALA 9 454 TYR 10 455 GLY 11 456 GLY 12 457 LEU 13 458 ARG 14 459 GLY 15 460 ALA 16 461 ILE 17 462 ALA 18 463 PHE 19 464 SER 20 465 LEU 21 466 GLY 22 467 TYR 23 468 LEU 24 469 LEU 25 470 ASP 26 471 LYS 27 472 LYS 28 472 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 2KBV "Structural And Functional Analysis Of Tm Xi Of The Nhe1 Isoform Of The Na+H+ EXCHANGER" 92.31 28 100.00 100.00 2.80e-06 DBJ BAE29332 "unnamed protein product [Mus musculus]" 92.31 820 100.00 100.00 1.06e-06 DBJ BAE32882 "unnamed protein product [Mus musculus]" 92.31 820 100.00 100.00 1.06e-06 DBJ BAE38221 "unnamed protein product [Mus musculus]" 92.31 549 100.00 100.00 7.30e-06 DBJ BAG36869 "unnamed protein product [Homo sapiens]" 92.31 815 100.00 100.00 1.06e-06 DBJ BAG62158 "unnamed protein product [Homo sapiens]" 92.31 476 100.00 100.00 7.84e-07 EMBL CAA10507 "sodium proton exchanger [Bos taurus]" 92.31 141 100.00 100.00 2.09e-06 EMBL CAA42558 "Na(+)/H(+) exchanger [Oryctolagus cuniculus]" 92.31 816 100.00 100.00 1.06e-06 EMBL CAA43721 "Na(+)/H(+) exchanger [Oryctolagus cuniculus]" 92.31 816 100.00 100.00 1.06e-06 EMBL CAA69925 "Na+/H+ antiporter [Xenopus laevis]" 88.46 781 100.00 100.00 5.01e-06 GB AAA91483 "Na+/H+ antiporter protein [Bos taurus]" 92.31 817 100.00 100.00 1.06e-06 GB AAA92976 "Na+/H+ exchanger [Mus musculus]" 92.31 820 100.00 100.00 1.06e-06 GB AAA98479 "sodium-hydrogen exchange protein-isoform 1 [Rattus norvegicus]" 92.31 820 100.00 100.00 1.06e-06 GB AAB59460 "Na/H antiporter [Homo sapiens]" 92.31 815 100.00 100.00 1.06e-06 GB AAC60606 "Na+/H+ exchanger NHE-1 isoform [Homo sapiens]" 92.31 815 100.00 100.00 1.06e-06 REF NP_001081553 "solute carrier family 9, subfamily A (NHE1, cation proton antiporter 1), member 1 [Xenopus laevis]" 88.46 781 100.00 100.00 5.01e-06 REF NP_001095191 "sodium/hydrogen exchanger 1 [Oryctolagus cuniculus]" 92.31 816 100.00 100.00 1.06e-06 REF NP_001273957 "sodium/hydrogen exchanger 1 [Canis lupus familiaris]" 92.31 816 100.00 100.00 1.06e-06 REF NP_003038 "sodium/hydrogen exchanger 1 [Homo sapiens]" 92.31 815 100.00 100.00 1.06e-06 REF NP_036784 "sodium/hydrogen exchanger 1 [Rattus norvegicus]" 92.31 820 100.00 100.00 1.06e-06 SP P19634 "RecName: Full=Sodium/hydrogen exchanger 1; AltName: Full=APNH; AltName: Full=Na(+)/H(+) antiporter, amiloride-sensitive; AltNam" 92.31 815 100.00 100.00 1.06e-06 SP P23791 "RecName: Full=Sodium/hydrogen exchanger 1; AltName: Full=Na(+)/H(+) exchanger 1; Short=NHE-1; AltName: Full=Solute carrier fami" 92.31 816 100.00 100.00 1.06e-06 SP P26431 "RecName: Full=Sodium/hydrogen exchanger 1; AltName: Full=Na(+)/H(+) exchanger 1; Short=NHE-1; AltName: Full=Solute carrier fami" 92.31 820 100.00 100.00 1.06e-06 SP Q28036 "RecName: Full=Sodium/hydrogen exchanger 1; AltName: Full=Na(+)/H(+) exchanger 1; Short=NHE-1; AltName: Full=Solute carrier fami" 92.31 817 100.00 100.00 1.06e-06 SP Q61165 "RecName: Full=Sodium/hydrogen exchanger 1; AltName: Full=Na(+)/H(+) exchanger 1; Short=NHE-1; AltName: Full=Solute carrier fami" 92.31 820 100.00 100.00 1.06e-06 TPG DAA32066 "TPA: sodium/hydrogen exchanger 1 [Bos taurus]" 92.31 818 100.00 100.00 1.06e-06 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_ACE _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'ACETYL GROUP' _BMRB_code ACE _PDB_code ACE _Standard_residue_derivative . _Molecular_mass 44.053 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? CH3 CH3 C . 0 . ? H H H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? O O O . 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 C O ? ? SING C CH3 ? ? SING C H ? ? SING CH3 H1 ? ? SING CH3 H2 ? ? SING CH3 H3 ? ? stop_ save_ save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'AMINO GROUP' _BMRB_code NH2 _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? N N N . 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 $TMXI 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 $TMXI '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 _Isotopic_labeling DPC 150 mM 'natural abundance' DSS 0.25 mM 'natural abundance' $TMXI 2 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.19 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' refinement stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 303 . K pH 5 . pH pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 . 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 _Details . loop_ _Software_label $NMRView stop_ loop_ _Experiment_label '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name TMXI _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 1 447 2 LYS H H 8.637 0.05 1 2 447 2 LYS HA H 4.077 0.05 1 3 447 2 LYS HB2 H 1.815 0.05 2 4 447 2 LYS HB3 H 1.815 0.05 2 5 447 2 LYS HD2 H 1.689 0.05 2 6 447 2 LYS HD3 H 1.689 0.05 2 7 447 2 LYS HE2 H 2.962 0.05 2 8 447 2 LYS HE3 H 2.962 0.05 2 9 447 2 LYS HG2 H 1.474 0.05 2 10 447 2 LYS HG3 H 1.474 0.05 2 11 447 2 LYS HZ H 7.770 0.05 1 12 447 2 LYS CA C 58.533 0.5 1 13 447 2 LYS CD C 29.589 0.5 1 14 447 2 LYS CE C 42.023 0.5 1 15 447 2 LYS CG C 24.794 0.5 1 16 448 3 ASP H H 8.575 0.05 1 17 448 3 ASP HA H 4.431 0.05 1 18 448 3 ASP HB2 H 2.652 0.05 2 19 448 3 ASP HB3 H 2.652 0.05 2 20 448 3 ASP CA C 55.579 0.5 1 21 448 3 ASP CB C 40.933 0.5 1 22 449 4 GLN H H 8.057 0.05 1 23 449 4 GLN HA H 4.100 0.05 1 24 449 4 GLN HB2 H 2.014 0.05 2 25 449 4 GLN HB3 H 2.014 0.05 2 26 449 4 GLN HE21 H 6.799 0.05 2 27 449 4 GLN HE22 H 7.524 0.05 2 28 449 4 GLN HG2 H 2.296 0.05 2 29 449 4 GLN HG3 H 2.296 0.05 2 30 449 4 GLN CB C 28.788 0.5 1 31 449 4 GLN CG C 34.091 0.5 1 32 450 5 PHE H H 8.230 0.05 1 33 450 5 PHE HA H 4.361 0.05 1 34 450 5 PHE HB2 H 3.167 0.05 2 35 450 5 PHE HB3 H 3.167 0.05 2 36 450 5 PHE HD1 H 7.222 0.05 3 37 450 5 PHE HD2 H 7.222 0.05 3 38 450 5 PHE HE1 H 7.222 0.05 3 39 450 5 PHE HE2 H 7.222 0.05 3 40 450 5 PHE CA C 60.293 0.5 1 41 450 5 PHE CB C 39.376 0.5 1 42 451 6 ILE H H 7.941 0.05 1 43 451 6 ILE HA H 3.803 0.05 1 44 451 6 ILE HB H 1.969 0.05 1 45 451 6 ILE HD1 H 0.883 0.05 1 46 451 6 ILE HG12 H 1.204 0.05 9 47 451 6 ILE HG13 H 1.651 0.05 9 48 451 6 ILE HG2 H 0.912 0.05 1 49 451 6 ILE CA C 63.680 0.5 1 50 451 6 ILE CG2 C 17.743 0.5 1 51 452 7 ILE H H 7.783 0.05 1 52 452 7 ILE HA H 3.851 0.05 1 53 452 7 ILE HB H 1.851 0.05 1 54 452 7 ILE HD1 H 0.837 0.05 1 55 452 7 ILE HG12 H 1.180 0.05 9 56 452 7 ILE HG13 H 1.592 0.05 9 57 452 7 ILE HG2 H 0.878 0.05 1 58 452 7 ILE CA C 63.423 0.5 1 59 452 7 ILE CB C 38.413 0.5 1 60 453 8 ALA H H 7.982 0.05 1 61 453 8 ALA HA H 4.104 0.05 1 62 453 8 ALA HB H 1.262 0.05 1 63 453 8 ALA CB C 18.892 0.5 1 64 454 9 TYR H H 8.034 0.05 1 65 454 9 TYR HA H 4.283 0.05 1 66 454 9 TYR HB2 H 3.067 0.05 2 67 454 9 TYR HB3 H 2.721 0.05 2 68 454 9 TYR HD1 H 6.919 0.05 3 69 454 9 TYR HD2 H 6.919 0.05 3 70 454 9 TYR HE1 H 6.587 0.05 3 71 454 9 TYR HE2 H 6.587 0.05 3 72 454 9 TYR CA C 59.582 0.5 1 73 454 9 TYR CB C 38.586 0.5 1 74 455 10 GLY H H 8.106 0.05 1 75 455 10 GLY HA2 H 4.018 0.05 2 76 455 10 GLY HA3 H 3.799 0.05 2 77 456 11 GLY H H 8.124 0.05 1 78 456 11 GLY HA2 H 4.056 0.05 2 79 456 11 GLY HA3 H 3.959 0.05 2 80 457 12 LEU H H 8.450 0.05 1 81 457 12 LEU HA H 4.102 0.05 1 82 457 12 LEU HB2 H 1.563 0.05 2 83 457 12 LEU HB3 H 1.563 0.05 2 84 457 12 LEU HD1 H 0.960 0.05 2 85 457 12 LEU HD2 H 0.922 0.05 2 86 457 12 LEU HG H 1.734 0.05 1 87 457 12 LEU CD1 C 24.689 0.5 2 88 457 12 LEU CD2 C 25.330 0.5 2 89 458 13 ARG H H 8.612 0.05 1 90 458 13 ARG HA H 3.809 0.05 1 91 458 13 ARG HB2 H 1.815 0.05 2 92 458 13 ARG HB3 H 1.815 0.05 2 93 458 13 ARG HD2 H 3.169 0.05 2 94 458 13 ARG HD3 H 3.169 0.05 2 95 458 13 ARG HE H 7.650 0.05 1 96 458 13 ARG HG2 H 1.647 0.05 2 97 458 13 ARG HG3 H 1.570 0.05 2 98 458 13 ARG HH11 H 6.922 0.05 2 99 458 13 ARG HH12 H 6.922 0.05 2 100 458 13 ARG HH21 H 6.922 0.05 2 101 458 13 ARG HH22 H 6.922 0.05 2 102 458 13 ARG CA C 60.401 0.5 1 103 458 13 ARG CD C 43.494 0.5 1 104 459 14 GLY H H 8.167 0.05 1 105 459 14 GLY HA2 H 4.016 0.05 2 106 459 14 GLY HA3 H 3.897 0.05 2 107 460 15 ALA H H 8.282 0.05 1 108 460 15 ALA HA H 4.210 0.05 1 109 460 15 ALA HB H 1.536 0.05 1 110 460 15 ALA CA C 55.287 0.5 1 111 460 15 ALA CB C 18.530 0.5 1 112 461 16 ILE H H 8.491 0.05 1 113 461 16 ILE HA H 3.707 0.05 1 114 461 16 ILE HB H 2.032 0.05 1 115 461 16 ILE HD1 H 0.833 0.05 1 116 461 16 ILE HG12 H 1.139 0.05 9 117 461 16 ILE HG13 H 1.819 0.05 9 118 461 16 ILE HG2 H 0.914 0.05 1 119 461 16 ILE CA C 65.002 0.5 1 120 461 16 ILE CB C 37.656 0.5 1 121 461 16 ILE CD1 C 18.450 0.5 1 122 461 16 ILE CG2 C 17.743 0.5 1 123 462 17 ALA H H 8.449 0.05 1 124 462 17 ALA HA H 4.016 0.05 1 125 462 17 ALA HB H 1.561 0.05 1 126 462 17 ALA CA C 55.971 0.5 1 127 462 17 ALA CB C 18.530 0.5 1 128 463 18 PHE H H 8.384 0.05 1 129 463 18 PHE HA H 4.253 0.05 1 130 463 18 PHE HB2 H 3.315 0.05 2 131 463 18 PHE HB3 H 3.108 0.05 2 132 463 18 PHE HD1 H 7.208 0.05 3 133 463 18 PHE HD2 H 7.208 0.05 3 134 463 18 PHE HE1 H 7.260 0.05 3 135 463 18 PHE HE2 H 7.260 0.05 3 136 463 18 PHE CA C 60.942 0.5 1 137 464 19 SER H H 8.125 0.05 1 138 464 19 SER HA H 4.017 0.05 1 139 464 19 SER HB2 H 3.802 0.05 2 140 464 19 SER HB3 H 3.802 0.05 2 141 465 20 LEU H H 8.449 0.05 1 142 465 20 LEU HA H 4.100 0.05 1 143 465 20 LEU HB2 H 1.537 0.05 2 144 465 20 LEU HB3 H 1.537 0.05 2 145 465 20 LEU HD1 H 0.884 0.05 2 146 465 20 LEU HD2 H 0.852 0.05 2 147 465 20 LEU HG H 1.860 0.05 1 148 465 20 LEU CD1 C 25.484 0.5 2 149 465 20 LEU CD2 C 23.506 0.5 2 150 465 20 LEU CG C 27.010 0.5 1 151 466 21 GLY H H 7.929 0.05 1 152 466 21 GLY HA2 H 3.849 0.05 2 153 466 21 GLY HA3 H 3.698 0.05 2 154 467 22 TYR H H 7.852 0.05 1 155 467 22 TYR HA H 4.118 0.05 1 156 467 22 TYR HB2 H 2.989 0.05 2 157 467 22 TYR HB3 H 2.727 0.05 2 158 467 22 TYR HD1 H 6.975 0.05 3 159 467 22 TYR HD2 H 6.975 0.05 3 160 467 22 TYR HE1 H 6.765 0.05 3 161 467 22 TYR HE2 H 6.765 0.05 3 162 467 22 TYR CB C 38.713 0.5 1 163 468 23 LEU H H 7.926 0.05 1 164 468 23 LEU HA H 3.911 0.05 1 165 468 23 LEU HB2 H 1.899 0.05 2 166 468 23 LEU HB3 H 1.899 0.05 2 167 468 23 LEU HD1 H 0.925 0.05 2 168 468 23 LEU HD2 H 0.925 0.05 2 169 468 23 LEU HG H 1.541 0.05 1 170 468 23 LEU CA C 57.298 0.5 1 171 468 23 LEU CG C 26.983 0.5 1 172 469 24 LEU H H 8.018 0.05 1 173 469 24 LEU HA H 4.120 0.05 1 174 469 24 LEU HB2 H 1.574 0.05 2 175 469 24 LEU HB3 H 1.574 0.05 2 176 469 24 LEU HD1 H 0.882 0.05 2 177 469 24 LEU HD2 H 0.853 0.05 2 178 469 24 LEU HG H 1.766 0.05 1 179 469 24 LEU CD1 C 25.484 0.5 2 180 469 24 LEU CD2 C 23.506 0.5 2 181 470 25 ASP H H 7.764 0.05 1 182 470 25 ASP HA H 4.452 0.05 1 183 470 25 ASP HB2 H 2.677 0.05 2 184 470 25 ASP HB3 H 2.677 0.05 2 185 470 25 ASP CB C 40.933 0.5 1 186 471 26 LYS H H 7.981 0.05 1 187 471 26 LYS HA H 4.118 0.05 1 188 471 26 LYS HB2 H 1.762 0.05 2 189 471 26 LYS HB3 H 1.735 0.05 2 190 471 26 LYS HD2 H 1.556 0.05 2 191 471 26 LYS HD3 H 1.556 0.05 2 192 471 26 LYS HE2 H 2.918 0.05 2 193 471 26 LYS HE3 H 2.831 0.05 2 194 471 26 LYS HG2 H 1.301 0.05 2 195 471 26 LYS HG3 H 1.301 0.05 2 196 471 26 LYS HZ H 7.631 0.05 1 197 471 26 LYS CD C 28.507 0.5 1 198 471 26 LYS CE C 42.155 0.5 1 199 471 26 LYS CG C 24.589 0.5 1 200 472 27 LYS H H 8.058 0.05 1 201 472 27 LYS HA H 4.183 0.05 1 202 472 27 LYS HB2 H 1.854 0.05 2 203 472 27 LYS HB3 H 1.794 0.05 2 204 472 27 LYS HD2 H 1.663 0.05 2 205 472 27 LYS HD3 H 1.663 0.05 2 206 472 27 LYS HE2 H 2.928 0.05 2 207 472 27 LYS HE3 H 2.928 0.05 2 208 472 27 LYS HG2 H 1.440 0.05 2 209 472 27 LYS HG3 H 1.440 0.05 2 210 472 27 LYS HZ H 7.749 0.05 1 211 472 27 LYS CA C 56.367 0.5 1 212 472 27 LYS CD C 28.921 0.5 1 213 472 27 LYS CE C 42.111 0.5 1 214 472 27 LYS CG C 24.794 0.5 1 stop_ save_