data_15137 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The solution structure of the monomeric species of the C terminal domain of the CA protein of HIV-1 ; _BMRB_accession_number 15137 _BMRB_flat_file_name bmr15137.str _Entry_type original _Submission_date 2007-02-17 _Accession_date 2007-02-17 _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 Alcaraz Luis A. . 2 'del Alamo' Marta . . 3 Barrera Francisco N. . 4 Mateu Mauricio G. . 5 Neira Jose L . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 432 "15N chemical shifts" 68 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-26 update BMRB 'update entity name' 2009-02-02 update BMRB 'addition of author residue codes' 2007-10-24 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Flexibility in HIV-1 assembly units: solution structure and dynamics of the monomeric C-terminal domain of the capsid protein' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17526561 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Alcaraz Luis A. . 2 'del Alamo' Marta . . 3 Barrera Francisco N. . 4 Mateu Mauricio G. . 5 Neira Jose L. . stop_ _Journal_abbreviation 'Biophys. J.' _Journal_volume 93 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1264 _Page_last 1276 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'CAC monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'CAC monomer' $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'CAC monomer' _Molecular_mass 9567.128 _Mol_thiol_state 'all free' loop_ _Biological_function 'structural protein of the HIV capsid' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 87 _Mol_residue_sequence ; MSPTSILDIRQGPKEPFRDY VDRFYKTLRAEQASQEVKNA MTETLLVQNANPDCKTILKA LGPAATLEEMMTACQGVGGP GHKARVL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -2 MET 2 -1 SER 3 0 PRO 4 1 THR 5 2 SER 6 3 ILE 7 4 LEU 8 5 ASP 9 6 ILE 10 7 ARG 11 8 GLN 12 9 GLY 13 10 PRO 14 11 LYS 15 12 GLU 16 13 PRO 17 14 PHE 18 15 ARG 19 16 ASP 20 17 TYR 21 18 VAL 22 19 ASP 23 20 ARG 24 21 PHE 25 22 TYR 26 23 LYS 27 24 THR 28 25 LEU 29 26 ARG 30 27 ALA 31 28 GLU 32 29 GLN 33 30 ALA 34 31 SER 35 32 GLN 36 33 GLU 37 34 VAL 38 35 LYS 39 36 ASN 40 37 ALA 41 38 MET 42 39 THR 43 40 GLU 44 41 THR 45 42 LEU 46 43 LEU 47 44 VAL 48 45 GLN 49 46 ASN 50 47 ALA 51 48 ASN 52 49 PRO 53 50 ASP 54 51 CYS 55 52 LYS 56 53 THR 57 54 ILE 58 55 LEU 59 56 LYS 60 57 ALA 61 58 LEU 62 59 GLY 63 60 PRO 64 61 ALA 65 62 ALA 66 63 THR 67 64 LEU 68 65 GLU 69 66 GLU 70 67 MET 71 68 MET 72 69 THR 73 70 ALA 74 71 CYS 75 72 GLN 76 73 GLY 77 74 VAL 78 75 GLY 79 76 GLY 80 77 PRO 81 78 GLY 82 79 HIS 83 80 LYS 84 81 ALA 85 82 ARG 86 83 VAL 87 84 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-23 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 16555 HIV-1_Capsid_Protein 98.85 88 98.84 98.84 1.77e-55 BMRB 17307 Capsid_protein_p24 96.55 105 98.81 98.81 4.00e-54 BMRB 17738 HIV-1_CA 98.85 240 97.67 97.67 2.28e-53 BMRB 19261 HIVcapsid 98.85 231 97.67 97.67 1.15e-53 BMRB 19264 entity 98.85 231 97.67 97.67 2.31e-53 BMRB 19575 HIV1_CA 98.85 231 97.67 97.67 1.15e-53 BMRB 25532 Gag 98.85 432 98.84 98.84 3.22e-52 PDB 1A43 "Structure Of The Hiv-1 Capsid Protein Dimerization Domain At 2.6a Resolution" 100.00 87 97.70 97.70 1.02e-55 PDB 1AUM "Hiv Capsid C-Terminal Domain (Cac146)" 80.46 70 97.14 97.14 5.57e-42 PDB 1BAJ "Hiv-1 Capsid Protein C-Terminal Fragment Plus Gag P2 Domain" 100.00 101 97.70 97.70 7.19e-56 PDB 1E6J "Crystal Structure Of Hiv-1 Capsid Protein (p24) In Complex With Fab13b5" 86.21 210 98.67 98.67 2.19e-45 PDB 1VU4 "Atomic-level Structure Of The Entire Hiv-1 Capsid" 98.85 231 98.84 98.84 2.63e-54 PDB 1VU5 "Atomic-level Structure Of The Entire Hiv-1 Capsid" 98.85 231 98.84 98.84 2.63e-54 PDB 1VU6 "Atomic-level Structure Of The Entire Hiv-1 Capsid" 98.85 231 98.84 98.84 2.63e-54 PDB 1VU7 "Atomic-level Structure Of The Entire Hiv-1 Capsid" 98.85 231 98.84 98.84 2.63e-54 PDB 1VU8 "Atomic-level Structure Of The Entire Hiv-1 Capsid" 98.85 231 98.84 98.84 2.63e-54 PDB 1VU9 "Atomic-level Structure Of The Entire Hiv-1 Capsid" 98.85 231 98.84 98.84 2.63e-54 PDB 1VUA "Atomic-level Structure Of The Entire Hiv-1 Capsid" 98.85 231 98.84 98.84 2.63e-54 PDB 1VUC "Atomic-level Structure Of The Entire Hiv-1 Capsid" 98.85 231 98.84 98.84 2.63e-54 PDB 1VUD "Atomic-level Structure Of The Entire Hiv-1 Capsid" 98.85 231 98.84 98.84 2.63e-54 PDB 1VUE "Atomic-level Structure Of The Entire Hiv-1 Capsid" 98.85 231 98.84 98.84 2.63e-54 PDB 1VUF "Atomic-level Structure Of The Entire Hiv-1 Capsid" 98.85 231 98.84 98.84 2.63e-54 PDB 1VUG "Atomic-level Structure Of The Entire Hiv-1 Capsid" 98.85 231 98.84 98.84 2.63e-54 PDB 1VUH "Atomic-level Structure Of The Entire Hiv-1 Capsid" 98.85 231 98.84 98.84 2.63e-54 PDB 1VUI "Atomic-level Structure Of The Entire Hiv-1 Capsid" 98.85 231 98.84 98.84 2.63e-54 PDB 1VUJ "Atomic-level Structure Of The Entire Hiv-1 Capsid" 98.85 231 98.84 98.84 2.63e-54 PDB 1VUK "Atomic-level Structure Of The Entire Hiv-1 Capsid" 98.85 231 98.84 98.84 2.63e-54 PDB 1VUL "Atomic-level Structure Of The Entire Hiv-1 Capsid" 98.85 231 98.84 98.84 2.63e-54 PDB 1VUM "Atomic-level Structure Of The Entire Hiv-1 Capsid" 98.85 231 98.84 98.84 2.63e-54 PDB 1VUN "Atomic-level Structure Of The Entire Hiv-1 Capsid" 98.85 231 98.84 98.84 2.63e-54 PDB 1VUO "Atomic-level Structure Of The Entire Hiv-1 Capsid" 98.85 231 98.84 98.84 2.63e-54 PDB 1VUP "Atomic-level Structure Of The Entire Hiv-1 Capsid" 98.85 231 98.84 98.84 2.63e-54 PDB 1VUQ "Atomic-level Structure Of The Entire Hiv-1 Capsid" 98.85 231 98.84 98.84 2.63e-54 PDB 1VUR "Atomic-level Structure Of The Entire Hiv-1 Capsid" 98.85 231 98.84 98.84 2.63e-54 PDB 1VUS "Atomic-level Structure Of The Entire Hiv-1 Capsid" 98.85 231 98.84 98.84 2.63e-54 PDB 1VUT "Atomic-level Structure Of The Entire Hiv-1 Capsid" 98.85 231 98.84 98.84 2.63e-54 PDB 1VUU "Atomic-level Structure Of The Entire Hiv-1 Capsid (186 Hexamers + 12 Pentamers)" 98.85 231 98.84 98.84 2.63e-54 PDB 1VUV "Atomic-level Structure Of The Entire Hiv-1 Capsid (186 Hexamers + 12 Pentamers)" 98.85 231 98.84 98.84 2.63e-54 PDB 1VUW "Atomic-level Structure Of The Entire Hiv-1 Capsid (186 Hexamers + 12 Pentamers)" 98.85 231 98.84 98.84 2.63e-54 PDB 1VUX "Atomic-level Structure Of The Entire Hiv-1 Capsid (186 Hexamers + 12 Pentamers)" 98.85 231 98.84 98.84 2.63e-54 PDB 1VUY "Atomic-level Structure Of The Entire Hiv-1 Capsid (186 Hexamers + 12 Pentamers)" 98.85 231 98.84 98.84 2.63e-54 PDB 1VUZ "Atomic-level Structure Of The Entire Hiv-1 Capsid (186 Hexamers + 12 Pentamers)" 98.85 231 98.84 98.84 2.63e-54 PDB 1VV0 "Atomic-level Structure Of The Entire Hiv-1 Capsid (186 Hexamers + 12 Pentamers)" 98.85 231 98.84 98.84 2.63e-54 PDB 1VV1 "Atomic-level Structure Of The Entire Hiv-1 Capsid (186 Hexamers + 12 Pentamers)" 98.85 231 98.84 98.84 2.63e-54 PDB 1VV2 "Atomic-level Structure Of The Entire Hiv-1 Capsid (186 Hexamers + 12 Pentamers)" 98.85 231 98.84 98.84 2.63e-54 PDB 1VV3 "Atomic-level Structure Of The Entire Hiv-1 Capsid (186 Hexamers + 12 Pentamers)" 98.85 231 98.84 98.84 2.63e-54 PDB 1VV4 "Atomic-level Structure Of The Entire Hiv-1 Capsid (186 Hexamers + 12 Pentamers)" 98.85 231 98.84 98.84 2.63e-54 PDB 1VV5 "Atomic-level Structure Of The Entire Hiv-1 Capsid (186 Hexamers + 12 Pentamers)" 98.85 231 98.84 98.84 2.63e-54 PDB 1VV6 "Atomic-level Structure Of The Entire Hiv-1 Capsid (186 Hexamers + 12 Pentamers)" 98.85 231 98.84 98.84 2.63e-54 PDB 1VV7 "Atomic-level Structure Of The Entire Hiv-1 Capsid (186 Hexamers + 12 Pentamers)" 98.85 231 98.84 98.84 2.63e-54 PDB 1VV8 "Atomic-level Structure Of The Entire Hiv-1 Capsid (186 Hexamers + 12 Pentamers)" 98.85 231 98.84 98.84 2.63e-54 PDB 1VV9 "Atomic-level Structure Of The Entire Hiv-1 Capsid (186 Hexamers + 12 Pentamers)" 98.85 231 98.84 98.84 2.63e-54 PDB 1VVA "Atomic-level Structure Of The Entire Hiv-1 Capsid (186 Hexamers + 12 Pentamers)" 98.85 231 98.84 98.84 2.63e-54 PDB 1VVB "Atomic-level Structure Of The Entire Hiv-1 Capsid (186 Hexamers + 12 Pentamers)" 98.85 231 98.84 98.84 2.63e-54 PDB 1VVF "Atomic-level Structure Of The Entire Hiv-1 Capsid (186 Hexamers + 12 Pentamers)" 98.85 231 98.84 98.84 2.63e-54 PDB 1VVG "Atomic-level Structure Of The Entire Hiv-1 Capsid (186 Hexamers + 12 Pentamers)" 98.85 231 98.84 98.84 2.63e-54 PDB 1VVH "Atomic-level Structure Of The Entire Hiv-1 Capsid (186 Hexamers + 12 Pentamers)" 98.85 231 98.84 98.84 2.63e-54 PDB 1VVI "Atomic-level Structure Of The Entire Hiv-1 Capsid (186 Hexamers + 12 Pentamers)" 98.85 231 98.84 98.84 2.63e-54 PDB 2BUO "Hiv-1 Capsid C-Terminal Domain In Complex With An Inhibitor Of Particle Assembly" 98.85 86 97.67 97.67 8.66e-55 PDB 2JO0 "The Solution Structure Of The Monomeric Species Of The C Terminal Domain Of The Ca Protein Of Hiv-1" 100.00 87 100.00 100.00 4.09e-57 PDB 2JYG "Solution Structure Of The W184aM185A MUTANT OF THE CARBOXY- Terminal Dimerization Domain Of The Hiv-1 Capsid Protein" 96.55 84 97.62 97.62 4.86e-53 PDB 2JYL "Solution Structure Of A Double Mutant Of The Carboxy- Terminal Dimerization Domain Of The Hiv-1 Capsid Protein" 96.55 105 97.62 97.62 1.63e-53 PDB 2KOD "A High-Resolution Nmr Structure Of The Dimeric C-Terminal Domain Of Hiv-1 Ca" 98.85 88 98.84 98.84 1.77e-55 PDB 2L6E "Nmr Structure Of The Monomeric Mutant C-Terminal Domain Of Hiv-1 Capsid In Complex With Stapled Peptide Inhibitor" 96.55 105 98.81 98.81 4.00e-54 PDB 2LF4 "Structure Of A Monomeric Mutant Of The Hiv-1 Capsid Protein" 98.85 240 97.67 97.67 2.28e-53 PDB 2M8L "Hiv Capsid Dimer Structure" 87.36 221 97.37 97.37 2.54e-45 PDB 2M8N "Hiv-1 Capsid Monomer Structure" 87.36 221 97.37 97.37 2.54e-45 PDB 2M8P "The Structure Of The W184am185a Mutant Of The Hiv-1 Capsid Protein" 87.36 221 97.37 97.37 5.64e-45 PDB 2XT1 "Crystal Structure Of The Hiv-1 Capsid Protein C-Terminal Domain (146-231) In Complex With A Camelid Vhh" 98.85 86 97.67 97.67 8.66e-55 PDB 2XV6 "Crystal Structure Of The Hiv-1 Capsid Protein C-Terminal Domain (146-220) In Complex With A Camelid Vhh." 86.21 75 97.33 97.33 9.09e-46 PDB 2XXM "Crystal Structure Of The Hiv-1 Capsid Protein C-Terminal Domain In Complex With A Camelid Vhh And The Cai Peptide" 86.21 75 97.33 97.33 9.09e-46 PDB 3DIK "Pseudo-Atomic Model Of The Hiv-1 Ca Hexameric Lattice" 85.06 219 97.30 97.30 8.99e-44 PDB 3GV2 "X-Ray Structure Of Hexameric Hiv-1 Ca" 89.66 342 97.44 97.44 1.13e-45 PDB 3H47 "X-Ray Structure Of Hexameric Hiv-1 Ca" 98.85 231 97.67 97.67 4.57e-53 PDB 3H4E "X-Ray Structure Of Hexameric Hiv-1 Ca" 98.85 231 97.67 97.67 4.57e-53 PDB 3J34 "Structure Of Hiv-1 Capsid Protein By Cryo-em" 98.85 231 98.84 98.84 2.63e-54 PDB 3J4F "Structure Of Hiv-1 Capsid Protein By Cryo-em" 98.85 231 98.84 98.84 2.63e-54 PDB 3LRY "Crystal Structure Of Synthetic Hiv-1 Capsid C-Terminal Domain (Cca)" 98.85 86 97.67 97.67 8.66e-55 PDB 3MGE "X-Ray Structure Of Hexameric Hiv-1 Ca" 98.85 231 97.67 97.67 5.04e-53 PDB 3NTE "Crystal Structure Of The Wild-type Full-length Hiv-1 Capsid Protein" 87.36 221 98.68 98.68 5.67e-46 PDB 3P05 "X-Ray Structure Of Pentameric Hiv-1 Ca" 98.85 231 97.67 97.67 4.57e-53 PDB 3P0A "X-Ray Structure Of Pentameric Hiv-1 Ca" 98.85 231 97.67 97.67 4.38e-53 PDB 4ARG "Structure Of The Immature Retroviral Capsid At 8a Resolution By Cryo-Electron Microscopy" 79.31 69 97.10 97.10 8.22e-41 PDB 4IPY "Hiv Capsid C-terminal Domain" 100.00 87 97.70 97.70 1.02e-55 PDB 4QNB "Disulfide Stabilized Hiv-1 Ca Hexamer In Complex With Phenyl-l- Phenylalaninamide Inhibitor" 98.85 231 97.67 97.67 4.57e-53 PDB 4U0A "Hexameric Hiv-1 Ca In Complex With Cpsf6 Peptide, P6 Crystal Form" 98.85 231 97.67 97.67 4.57e-53 PDB 4U0B "Hexamer Hiv-1 Ca In Complex With Cpsf6 Peptide, P212121 Crystal Form" 98.85 231 97.67 97.67 4.57e-53 PDB 4U0C "Hexameric Hiv-1 Ca In Complex With Nup153 Peptide, P6 Crystal Form" 98.85 231 97.67 97.67 4.57e-53 PDB 4U0D "Hexameric Hiv-1 Ca In Complex With Nup153 Peptide, P212121 Crystal Form" 98.85 231 97.67 97.67 4.57e-53 PDB 4U0E "Hexameric Hiv-1 Ca In Complex With Pf3450074" 98.85 231 97.67 97.67 4.57e-53 PDB 4U0F "Hexameric Hiv-1 Ca In Complex With Bi-2" 98.85 231 97.67 97.67 4.57e-53 PDB 4WYM "Structural Basis Of Hiv-1 Capsid Recognition By Cpsf6" 98.85 231 97.67 97.67 4.57e-53 PDB 4XFX "Structure Of The Native Full-length Hiv-1 Capsid Protein" 98.85 231 97.67 97.67 1.15e-53 PDB 4XFY "Structure Of The Native Full-length Dehydrated Hiv-1 Capsid Protein" 98.85 231 97.67 97.67 1.15e-53 PDB 4XFZ "Structure Of The Native Full-length Hiv-1 Capsid Protein In Complex With Pf-3450074 (pf74)" 98.85 231 97.67 97.67 1.15e-53 DBJ BAA00992 "gag polyprotein [Human immunodeficiency virus 1]" 98.85 500 98.84 98.84 1.68e-51 DBJ BAA12988 "Gag [Human immunodeficiency virus 1]" 98.85 512 98.84 98.84 2.67e-51 DBJ BAA12996 "Gag [Human immunodeficiency virus 1]" 98.85 512 98.84 98.84 2.64e-51 DBJ BAA93773 "gag protein [Human immunodeficiency virus 1]" 98.85 231 97.67 98.84 1.10e-53 DBJ BAA93774 "gag protein [Human immunodeficiency virus 1]" 98.85 231 97.67 98.84 1.20e-53 EMBL CAA06946 "gag polyprotein precursor [Human immunodeficiency virus 1]" 98.85 503 97.67 98.84 8.03e-51 EMBL CAA11880 "p24 [Human immunodeficiency virus 1]" 74.71 189 98.46 98.46 1.89e-37 EMBL CAA11886 "p24 [Human immunodeficiency virus 1]" 74.71 190 98.46 98.46 2.03e-37 EMBL CAA77621 "gag polyprotein [Human immunodeficiency virus 1]" 98.85 500 97.67 97.67 1.01e-50 EMBL CAA82791 "gag [Human immunodeficiency virus 1]" 95.40 146 98.80 98.80 1.99e-52 GB AAA44201 "gag polyprotein precursor [Human immunodeficiency virus 1]" 98.85 512 98.84 98.84 3.06e-51 GB AAA44306 "gag polyprotein [Human immunodeficiency virus 1]" 98.85 500 97.67 97.67 1.19e-50 GB AAA44652 "gag polyprotein precursor [Human immunodeficiency virus 1]" 98.85 512 98.84 98.84 3.19e-51 GB AAA44987 "gag polyprotein [Human immunodeficiency virus 1]" 98.85 500 97.67 97.67 6.63e-51 GB AAA45003 "gag protein, partial [Human immunodeficiency virus 1]" 98.85 491 97.67 98.84 5.57e-51 PIR FOVWLV "gag polyprotein - human immunodeficiency virus type 1 (isolate LAV-1a)" 98.85 500 98.84 98.84 1.71e-51 PRF 1102247B "protein gag" 98.85 512 98.84 98.84 3.06e-51 PRF 1103299C "gag gene" 98.85 478 98.84 98.84 1.12e-51 REF NP_057849 "Gag-Pol [Human immunodeficiency virus 1]" 98.85 1435 98.84 98.84 8.35e-50 REF NP_057850 "Pr55(Gag) [Human immunodeficiency virus 1]" 98.85 500 98.84 98.84 2.09e-51 REF NP_579880 "capsid [Human immunodeficiency virus 1]" 98.85 231 98.84 98.84 2.31e-54 SP P03347 "RecName: Full=Gag polyprotein; AltName: Full=Pr55Gag; Contains: RecName: Full=Matrix protein p17; Short=MA; Contains: RecName: " 98.85 512 98.84 98.84 3.06e-51 SP P03348 "RecName: Full=Gag polyprotein; AltName: Full=Pr55Gag; Contains: RecName: Full=Matrix protein p17; Short=MA; Contains: RecName: " 98.85 512 98.84 98.84 2.67e-51 SP P03349 "RecName: Full=Gag polyprotein; AltName: Full=Pr55Gag; Contains: RecName: Full=Matrix protein p17; Short=MA; Contains: RecName: " 98.85 502 97.67 98.84 7.20e-51 SP P03366 "RecName: Full=Gag-Pol polyprotein; AltName: Full=Pr160Gag-Pol; Contains: RecName: Full=Matrix protein p17; Short=MA; Contains: " 98.85 1447 98.84 98.84 7.81e-50 SP P03367 "RecName: Full=Gag-Pol polyprotein; AltName: Full=Pr160Gag-Pol; Contains: RecName: Full=Matrix protein p17; Short=MA; Contains: " 98.85 1447 98.84 98.84 7.37e-50 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity HIV 11676 Viruses . Lentivirus HIV 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 $entity 'recombinant technology' . Escherichia coli BL21 pET21b 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 $entity 1 mM [U-15N] 'potassium phosphate' 100 mM none TSP 0.00001 mM none stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'P Guntert, C Mumenthaler and K Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.0 loop_ _Vendor _Address _Electronic_address 'T Goddard' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version 8 loop_ _Vendor _Address _Electronic_address 'DA Case, TA Darden, TE Cheatham, III, CL Simmerling, J Wang, RE Duke,' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_2D_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _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 'ionic strength' 0.1 . M pH 7 . pH pressure 1 . atm temperature 293 . K 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 TSP H 1 'methyl carbon' ppm 0 internal indirect . . . 1.0 NH3 N 15 nitrogen ppm 0 external indirect . . . 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D NOESY' 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 'CAC monomer' _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 4 4 THR HA H 4.373 0.020 1 2 4 4 THR HB H 4.313 0.020 1 3 4 4 THR HG2 H 1.208 0.020 1 4 4 4 THR N N 117.50 . . 5 5 5 SER H H 8.396 0.020 1 6 5 5 SER HA H 4.270 0.020 1 7 5 5 SER HB2 H 3.959 0.020 2 8 5 5 SER HB3 H 3.836 0.020 2 9 6 6 ILE H H 7.685 0.020 1 10 6 6 ILE HA H 4.068 0.020 1 11 6 6 ILE HB H 1.596 0.020 1 12 6 6 ILE HD1 H 0.196 0.020 1 13 6 6 ILE HG12 H 0.933 0.020 2 14 6 6 ILE HG13 H 1.119 0.020 2 15 6 6 ILE HG2 H 0.727 0.020 1 16 7 7 LEU H H 8.636 0.020 1 17 7 7 LEU HA H 4.286 0.020 1 18 7 7 LEU HB2 H 1.784 0.020 1 19 7 7 LEU HB3 H 1.784 0.020 1 20 7 7 LEU HD1 H 0.647 0.020 2 21 7 7 LEU HD2 H 0.647 0.020 2 22 7 7 LEU HG H 1.582 0.020 1 23 7 7 LEU N N 119.50 . . 24 8 8 ASP H H 7.729 0.020 1 25 8 8 ASP HB2 H 2.623 0.020 2 26 8 8 ASP HB3 H 2.911 0.020 2 27 8 8 ASP N N 115.70 . . 28 9 9 ILE H H 7.494 0.020 1 29 9 9 ILE HA H 4.171 0.020 1 30 9 9 ILE HB H 2.316 0.020 1 31 9 9 ILE HD1 H 0.976 0.020 1 32 9 9 ILE HG12 H 1.331 0.020 2 33 9 9 ILE HG13 H 1.629 0.020 2 34 9 9 ILE HG2 H 0.703 0.020 1 35 9 9 ILE N N 122.30 . . 36 10 10 ARG H H 8.332 0.020 1 37 10 10 ARG HB2 H 1.833 0.020 1 38 10 10 ARG HB3 H 1.833 0.020 1 39 10 10 ARG HD2 H 3.214 0.020 2 40 10 10 ARG HD3 H 3.145 0.020 2 41 10 10 ARG HE H 9.389 0.020 1 42 10 10 ARG HG2 H 1.543 0.020 2 43 10 10 ARG HG3 H 1.647 0.020 2 44 10 10 ARG N N 124.50 . . 45 11 11 GLN H H 7.122 0.020 1 46 11 11 GLN HB2 H 2.110 0.020 2 47 11 11 GLN HB3 H 2.329 0.020 2 48 11 11 GLN HG2 H 2.912 0.020 2 49 11 11 GLN HG3 H 2.662 0.020 2 50 11 11 GLN N N 126.00 . . 51 12 12 GLY H H 9.905 0.020 1 52 12 12 GLY HA2 H 3.995 0.020 2 53 12 12 GLY HA3 H 4.414 0.020 2 54 12 12 GLY N N 117.20 . . 55 13 13 PRO HA H 4.455 0.020 1 56 13 13 PRO HB2 H 2.087 0.020 1 57 13 13 PRO HB3 H 2.087 0.020 1 58 13 13 PRO HD2 H 3.171 0.020 2 59 13 13 PRO HD3 H 3.827 0.020 2 60 13 13 PRO HG2 H 2.902 0.020 2 61 13 13 PRO HG3 H 2.337 0.020 2 62 14 14 LYS H H 7.694 0.020 1 63 14 14 LYS HA H 3.825 0.020 1 64 14 14 LYS HB2 H 1.776 0.020 2 65 14 14 LYS HB3 H 1.833 0.020 2 66 14 14 LYS N N 127.00 . . 67 15 15 GLU H H 8.325 0.020 1 68 15 15 GLU HA H 4.099 0.020 1 69 15 15 GLU HB2 H 2.140 0.020 2 70 15 15 GLU HB3 H 2.407 0.020 2 71 15 15 GLU HG2 H 2.392 0.020 1 72 15 15 GLU HG3 H 2.392 0.020 1 73 15 15 GLU N N 119.20 . . 74 16 16 PRO HA H 4.233 0.020 1 75 16 16 PRO HB2 H 2.015 0.020 2 76 16 16 PRO HB3 H 2.135 0.020 2 77 16 16 PRO HG2 H 2.272 0.020 1 78 16 16 PRO HG3 H 2.272 0.020 1 79 17 17 PHE H H 9.254 0.020 1 80 17 17 PHE HA H 4.210 0.020 1 81 17 17 PHE HB2 H 2.572 0.020 2 82 17 17 PHE HB3 H 2.986 0.020 2 83 17 17 PHE HD1 H 7.344 0.020 1 84 17 17 PHE HD2 H 7.344 0.020 1 85 17 17 PHE HE1 H 7.123 0.020 1 86 17 17 PHE HE2 H 7.123 0.020 1 87 17 17 PHE HZ H 6.946 0.020 1 88 17 17 PHE N N 128.30 . . 89 18 18 ARG H H 9.219 0.020 1 90 18 18 ARG HA H 3.808 0.020 1 91 18 18 ARG HB2 H 1.999 0.020 2 92 18 18 ARG HB3 H 1.825 0.020 2 93 18 18 ARG HD2 H 3.233 0.020 2 94 18 18 ARG HD3 H 3.420 0.020 2 95 18 18 ARG HG2 H 1.779 0.020 2 96 18 18 ARG HG3 H 1.542 0.020 2 97 18 18 ARG N N 115.50 . . 98 19 19 ASP H H 7.028 0.020 1 99 19 19 ASP HA H 4.461 0.020 1 100 19 19 ASP HB2 H 2.917 0.020 1 101 19 19 ASP HB3 H 2.917 0.020 1 102 19 19 ASP N N 119.00 . . 103 20 20 TYR H H 7.596 0.020 1 104 20 20 TYR HA H 4.474 0.020 1 105 20 20 TYR HB2 H 2.913 0.020 2 106 20 20 TYR HB3 H 2.892 0.020 2 107 20 20 TYR HD1 H 6.947 0.020 1 108 20 20 TYR HD2 H 6.947 0.020 1 109 20 20 TYR HE1 H 6.427 0.020 1 110 20 20 TYR HE2 H 6.427 0.020 1 111 20 20 TYR HH H 9.061 0.020 1 112 20 20 TYR N N 124.50 . . 113 21 21 VAL H H 8.315 0.020 1 114 21 21 VAL HA H 2.749 0.020 1 115 21 21 VAL HB H 1.835 0.020 1 116 21 21 VAL HG1 H 0.244 0.020 2 117 21 21 VAL HG2 H 0.868 0.020 2 118 21 21 VAL N N 120.60 . . 119 22 22 ASP H H 7.542 0.020 1 120 22 22 ASP HA H 4.475 0.020 1 121 22 22 ASP HB2 H 2.739 0.020 2 122 22 22 ASP HB3 H 2.844 0.020 2 123 22 22 ASP N N 118.00 . . 124 23 23 ARG H H 7.969 0.020 1 125 23 23 ARG HA H 4.048 0.020 1 126 23 23 ARG HB2 H 1.906 0.020 2 127 23 23 ARG HB3 H 2.067 0.020 2 128 23 23 ARG HD2 H 3.238 0.020 2 129 23 23 ARG HD3 H 3.441 0.020 2 130 23 23 ARG HE H 9.465 0.020 1 131 23 23 ARG HG2 H 1.574 0.020 2 132 23 23 ARG HG3 H 1.603 0.020 2 133 23 23 ARG N N 119.70 . . 134 24 24 PHE H H 9.021 0.020 1 135 24 24 PHE HA H 3.688 0.020 1 136 24 24 PHE HB2 H 2.304 0.020 2 137 24 24 PHE HB3 H 2.935 0.020 2 138 24 24 PHE HD1 H 6.424 0.020 1 139 24 24 PHE HD2 H 6.424 0.020 1 140 24 24 PHE HE1 H 6.955 0.020 1 141 24 24 PHE HE2 H 6.955 0.020 1 142 24 24 PHE HZ H 7.017 0.020 1 143 24 24 PHE N N 124.50 . . 144 25 25 TYR H H 8.756 0.020 1 145 25 25 TYR HA H 4.150 0.020 1 146 25 25 TYR HB2 H 3.054 0.020 1 147 25 25 TYR HB3 H 3.054 0.020 1 148 25 25 TYR HD1 H 7.341 0.020 1 149 25 25 TYR HD2 H 7.341 0.020 1 150 25 25 TYR HE1 H 6.736 0.020 1 151 25 25 TYR HE2 H 6.736 0.020 1 152 25 25 TYR HH H 9.277 0.020 1 153 25 25 TYR N N 117.00 . . 154 26 26 LYS H H 8.372 0.020 1 155 26 26 LYS HA H 4.049 0.020 1 156 26 26 LYS HB2 H 1.982 0.020 2 157 26 26 LYS HB3 H 1.952 0.020 2 158 26 26 LYS HD2 H 1.630 0.020 1 159 26 26 LYS HD3 H 1.630 0.020 1 160 26 26 LYS N N 120.80 . . 161 27 27 THR H H 7.743 0.020 1 162 27 27 THR HA H 4.050 0.020 1 163 27 27 THR HB H 3.948 0.020 1 164 27 27 THR HG2 H 0.981 0.020 1 165 27 27 THR N N 117.50 . . 166 28 28 LEU H H 8.101 0.020 1 167 28 28 LEU HA H 3.815 0.020 1 168 28 28 LEU HB2 H 1.890 0.020 2 169 28 28 LEU HB3 H 1.985 0.020 2 170 28 28 LEU HD1 H 0.741 0.020 2 171 28 28 LEU HD2 H 0.806 0.020 2 172 28 28 LEU HG H 1.641 0.020 1 173 28 28 LEU N N 122.80 . . 174 29 29 ARG H H 8.026 0.020 1 175 29 29 ARG HA H 4.144 0.020 1 176 29 29 ARG HB2 H 1.645 0.020 2 177 29 29 ARG HB3 H 1.890 0.020 2 178 29 29 ARG HD2 H 3.240 0.020 1 179 29 29 ARG HD3 H 3.240 0.020 1 180 29 29 ARG HG2 H 1.362 0.020 2 181 29 29 ARG HG3 H 1.491 0.020 2 182 29 29 ARG N N 116.60 . . 183 30 30 ALA H H 7.534 0.020 1 184 30 30 ALA HA H 4.284 0.020 1 185 30 30 ALA HB H 1.529 0.020 1 186 30 30 ALA N N 121.30 . . 187 31 31 GLU H H 7.837 0.020 1 188 31 31 GLU HA H 4.274 0.020 1 189 31 31 GLU HB2 H 2.030 0.020 2 190 31 31 GLU HB3 H 2.416 0.020 2 191 31 31 GLU HG2 H 2.210 0.020 2 192 31 31 GLU HG3 H 2.281 0.020 2 193 31 31 GLU N N 118.00 . . 194 32 32 GLN HB2 H 2.144 0.020 1 195 32 32 GLN HB3 H 2.144 0.020 1 196 32 32 GLN HE21 H 6.857 0.020 2 197 32 32 GLN HG2 H 2.270 0.020 2 198 32 32 GLN HG3 H 2.406 0.020 2 199 32 32 GLN N N 118.00 . . 200 33 33 ALA H H 8.301 0.020 1 201 33 33 ALA HA H 4.473 0.020 1 202 33 33 ALA HB H 1.383 0.020 1 203 33 33 ALA N N 115.00 . . 204 34 34 SER H H 8.271 0.020 1 205 34 34 SER HA H 4.328 0.020 1 206 34 34 SER HB2 H 4.139 0.020 1 207 34 34 SER HB3 H 4.139 0.020 1 208 35 35 GLN H H 8.121 0.020 1 209 35 35 GLN HA H 4.521 0.020 1 210 35 35 GLN HB2 H 1.857 0.020 2 211 35 35 GLN HB3 H 1.971 0.020 2 212 35 35 GLN HE21 H 6.941 0.020 2 213 35 35 GLN HE22 H 7.562 0.020 2 214 35 35 GLN HG2 H 2.507 0.020 2 215 35 35 GLN HG3 H 2.431 0.020 2 216 36 36 GLU HA H 4.187 0.020 1 217 36 36 GLU HB2 H 2.031 0.020 2 218 36 36 GLU HB3 H 2.103 0.020 2 219 36 36 GLU HG2 H 2.897 0.020 2 220 36 36 GLU HG3 H 2.609 0.020 2 221 37 37 VAL H H 7.787 0.020 1 222 37 37 VAL HA H 3.942 0.020 1 223 37 37 VAL HB H 2.141 0.020 1 224 37 37 VAL HG1 H 0.951 0.020 2 225 37 37 VAL HG2 H 0.990 0.020 2 226 37 37 VAL N N 121.50 . . 227 38 38 LYS H H 8.456 0.020 1 228 38 38 LYS HA H 4.143 0.020 1 229 38 38 LYS HB2 H 1.859 0.020 2 230 38 38 LYS HB3 H 1.992 0.020 2 231 38 38 LYS HG2 H 1.270 0.020 2 232 38 38 LYS HG3 H 1.554 0.020 2 233 38 38 LYS N N 122.50 . . 234 39 39 ASN HA H 4.463 0.020 1 235 39 39 ASN HB2 H 3.150 0.020 2 236 39 39 ASN HB3 H 3.435 0.020 2 237 39 39 ASN HD21 H 7.744 0.020 2 238 39 39 ASN HD22 H 6.374 0.020 2 239 40 40 ALA HB H 1.525 0.020 1 240 41 41 MET H H 8.537 0.020 1 241 41 41 MET HA H 4.395 0.020 1 242 41 41 MET HB2 H 2.088 0.020 2 243 41 41 MET HB3 H 2.256 0.020 2 244 41 41 MET HG2 H 2.588 0.020 2 245 41 41 MET HG3 H 2.727 0.020 2 246 41 41 MET N N 118.00 . . 247 42 42 THR H H 8.154 0.020 1 248 42 42 THR HA H 4.426 0.020 1 249 42 42 THR HB H 4.023 0.020 1 250 42 42 THR HG2 H 1.300 0.020 1 251 42 42 THR N N 116.10 . . 252 43 43 GLU H H 8.902 0.020 1 253 43 43 GLU HA H 4.031 0.020 1 254 43 43 GLU HB2 H 2.158 0.020 2 255 43 43 GLU HB3 H 2.098 0.020 2 256 43 43 GLU HG2 H 2.633 0.020 2 257 43 43 GLU HG3 H 2.889 0.020 2 258 43 43 GLU N N 117.20 . . 259 44 44 THR H H 7.734 0.020 1 260 44 44 THR HA H 4.439 0.020 1 261 44 44 THR HB H 4.220 0.020 1 262 44 44 THR HG2 H 1.305 0.020 1 263 44 44 THR N N 112.50 . . 264 45 45 LEU H H 8.130 0.020 1 265 45 45 LEU HA H 4.186 0.020 1 266 45 45 LEU HB2 H 1.101 0.020 2 267 45 45 LEU HB3 H 1.572 0.020 2 268 45 45 LEU HD1 H 0.142 0.020 2 269 45 45 LEU HD2 H 0.716 0.020 2 270 45 45 LEU HG H 0.918 0.020 1 271 45 45 LEU N N 122.50 . . 272 46 46 LEU H H 7.549 0.020 1 273 46 46 LEU HA H 3.484 0.020 1 274 46 46 LEU HB2 H 1.600 0.020 2 275 46 46 LEU HB3 H 0.811 0.020 2 276 46 46 LEU HD1 H -0.038 0.020 2 277 46 46 LEU HD2 H 0.641 0.020 2 278 46 46 LEU HG H 1.059 0.020 1 279 46 46 LEU N N 119.50 . . 280 47 47 VAL H H 7.586 0.020 1 281 47 47 VAL HA H 3.647 0.020 1 282 47 47 VAL HB H 2.067 0.020 1 283 47 47 VAL HG1 H 0.914 0.020 2 284 47 47 VAL HG2 H 1.064 0.020 2 285 47 47 VAL N N 116.50 . . 286 48 48 GLN H H 7.887 0.020 1 287 48 48 GLN HA H 3.897 0.020 1 288 48 48 GLN HB2 H 2.099 0.020 2 289 48 48 GLN HB3 H 2.191 0.020 2 290 48 48 GLN HE22 H 7.599 0.020 2 291 48 48 GLN HG2 H 2.468 0.020 2 292 48 48 GLN HG3 H 2.988 0.020 2 293 48 48 GLN N N 117.30 . . 294 49 49 ASN H H 7.889 0.020 1 295 49 49 ASN HA H 4.968 0.020 1 296 49 49 ASN HB2 H 3.385 0.020 2 297 49 49 ASN HB3 H 3.626 0.020 2 298 49 49 ASN HD21 H 7.777 0.020 2 299 49 49 ASN HD22 H 6.542 0.020 2 300 49 49 ASN N N 115.20 . . 301 50 50 ALA H H 7.334 0.020 1 302 50 50 ALA HA H 4.274 0.020 1 303 50 50 ALA HB H 1.637 0.020 1 304 50 50 ALA N N 124.50 . . 305 51 51 ASN H H 9.057 0.020 1 306 51 51 ASN HB2 H 2.355 0.020 2 307 51 51 ASN HB3 H 3.103 0.020 2 308 51 51 ASN HD21 H 7.471 0.020 2 309 51 51 ASN HD22 H 6.733 0.020 2 310 51 51 ASN N N 119.50 . . 311 52 52 PRO HA H 4.305 0.020 1 312 52 52 PRO HB2 H 2.021 0.020 2 313 52 52 PRO HB3 H 2.173 0.020 2 314 52 52 PRO HD2 H 3.836 0.020 1 315 52 52 PRO HD3 H 3.836 0.020 1 316 52 52 PRO HG2 H 2.444 0.020 1 317 52 52 PRO HG3 H 2.444 0.020 1 318 53 53 ASP H H 7.993 0.020 1 319 53 53 ASP HA H 4.421 0.020 1 320 53 53 ASP HB2 H 2.607 0.020 1 321 53 53 ASP HB3 H 2.607 0.020 1 322 53 53 ASP N N 116.50 . . 323 54 54 CYS H H 8.342 0.020 1 324 54 54 CYS HB2 H 2.824 0.020 2 325 54 54 CYS HB3 H 3.452 0.020 2 326 54 54 CYS N N 117.80 . . 327 55 55 LYS H H 9.304 0.020 1 328 55 55 LYS HA H 3.701 0.020 1 329 55 55 LYS HB2 H 1.779 0.020 2 330 55 55 LYS HB3 H 1.831 0.020 2 331 55 55 LYS HD2 H 1.507 0.020 2 332 55 55 LYS HD3 H 1.784 0.020 2 333 55 55 LYS HG2 H 1.329 0.020 2 334 55 55 LYS HG3 H 1.518 0.020 2 335 55 55 LYS N N 120.70 . . 336 56 56 THR H H 7.819 0.020 1 337 56 56 THR HA H 4.227 0.020 1 338 56 56 THR HB H 3.828 0.020 1 339 56 56 THR HG2 H 1.274 0.020 1 340 56 56 THR N N 113.50 . . 341 57 57 ILE H H 7.080 0.020 1 342 57 57 ILE HA H 3.722 0.020 1 343 57 57 ILE HB H 2.172 0.020 1 344 57 57 ILE HD1 H 0.931 0.020 1 345 57 57 ILE HG12 H 1.095 0.020 2 346 57 57 ILE HG13 H 1.755 0.020 2 347 57 57 ILE HG2 H 0.766 0.020 1 348 57 57 ILE N N 123.80 . . 349 58 58 LEU H H 8.657 0.020 1 350 58 58 LEU HA H 3.927 0.020 1 351 58 58 LEU HB2 H 1.866 0.020 2 352 58 58 LEU HB3 H 1.928 0.020 2 353 58 58 LEU HD1 H 0.661 0.020 2 354 58 58 LEU HD2 H 0.793 0.020 2 355 58 58 LEU HG H 1.353 0.020 1 356 58 58 LEU N N 118.70 . . 357 59 59 LYS H H 8.397 0.020 1 358 59 59 LYS HA H 4.021 0.020 1 359 59 59 LYS HB2 H 1.901 0.020 2 360 59 59 LYS HB3 H 1.914 0.020 2 361 59 59 LYS HE2 H 2.979 0.020 1 362 59 59 LYS HE3 H 2.979 0.020 1 363 59 59 LYS HG2 H 1.456 0.020 2 364 59 59 LYS HG3 H 1.617 0.020 2 365 59 59 LYS N N 119.40 . . 366 60 60 ALA H H 7.208 0.020 1 367 60 60 ALA HA H 4.303 0.020 1 368 60 60 ALA HB H 1.522 0.020 1 369 60 60 ALA N N 120.00 . . 370 61 61 LEU H H 7.535 0.020 1 371 61 61 LEU HA H 4.217 0.020 1 372 61 61 LEU HB2 H 1.882 0.020 2 373 61 61 LEU HB3 H 1.912 0.020 2 374 61 61 LEU HD1 H 0.799 0.020 2 375 61 61 LEU HD2 H 0.799 0.020 2 376 61 61 LEU HG H 1.688 0.020 1 377 61 61 LEU N N 118.50 . . 378 62 62 GLY H H 7.523 0.020 1 379 62 62 GLY HA2 H 4.405 0.020 2 380 62 62 GLY HA3 H 3.997 0.020 2 381 62 62 GLY N N 104.50 . . 382 63 63 PRO HA H 4.398 0.020 1 383 63 63 PRO HB2 H 2.304 0.020 2 384 63 63 PRO HB3 H 2.051 0.020 2 385 63 63 PRO HD2 H 3.613 0.020 2 386 63 63 PRO HD3 H 3.737 0.020 2 387 63 63 PRO HG2 H 2.437 0.020 1 388 63 63 PRO HG3 H 2.437 0.020 1 389 64 64 ALA H H 8.598 0.020 1 390 64 64 ALA HA H 4.479 0.020 1 391 64 64 ALA HB H 1.369 0.020 1 392 64 64 ALA N N 113.20 . . 393 65 65 ALA H H 7.206 0.020 1 394 65 65 ALA HA H 4.409 0.020 1 395 65 65 ALA HB H 1.359 0.020 1 396 65 65 ALA N N 122.50 . . 397 66 66 THR H H 8.420 0.020 1 398 66 66 THR HA H 4.468 0.020 1 399 66 66 THR HB H 3.987 0.020 1 400 66 66 THR HG2 H 1.373 0.020 1 401 66 66 THR N N 122.50 . . 402 67 67 LEU H H 8.930 0.020 1 403 67 67 LEU HA H 4.268 0.020 1 404 67 67 LEU HB2 H 1.681 0.020 2 405 67 67 LEU HB3 H 1.724 0.020 2 406 67 67 LEU HD1 H 0.902 0.020 2 407 67 67 LEU HD2 H 1.049 0.020 2 408 67 67 LEU HG H 1.628 0.020 1 409 67 67 LEU N N 122.50 . . 410 68 68 GLU H H 8.613 0.020 1 411 68 68 GLU HA H 3.991 0.020 1 412 68 68 GLU HB2 H 1.934 0.020 2 413 68 68 GLU HB3 H 2.064 0.020 2 414 68 68 GLU HG2 H 2.297 0.020 2 415 68 68 GLU HG3 H 2.428 0.020 2 416 68 68 GLU N N 117.50 . . 417 69 69 GLU H H 7.761 0.020 1 418 69 69 GLU HA H 4.010 0.020 1 419 69 69 GLU HB2 H 2.074 0.020 2 420 69 69 GLU HB3 H 1.947 0.020 2 421 69 69 GLU HG2 H 2.309 0.020 2 422 69 69 GLU HG3 H 2.477 0.020 2 423 69 69 GLU N N 120.30 . . 424 70 70 MET H H 8.492 0.020 1 425 70 70 MET HA H 3.661 0.020 1 426 70 70 MET HB2 H 1.847 0.020 2 427 70 70 MET HB3 H 2.217 0.020 2 428 70 70 MET HG2 H 2.864 0.020 2 429 70 70 MET HG3 H 2.440 0.020 2 430 70 70 MET N N 120.30 . . 431 71 71 MET H H 8.673 0.020 1 432 71 71 MET HA H 4.213 0.020 1 433 71 71 MET HB2 H 2.171 0.020 2 434 71 71 MET HB3 H 2.399 0.020 2 435 71 71 MET HG2 H 2.548 0.020 2 436 71 71 MET HG3 H 2.995 0.020 2 437 71 71 MET N N 116.50 . . 438 72 72 THR H H 8.093 0.020 1 439 72 72 THR HA H 4.164 0.020 1 440 72 72 THR HB H 3.920 0.020 1 441 72 72 THR HG2 H 1.219 0.020 1 442 72 72 THR N N 115.30 . . 443 73 73 ALA H H 7.936 0.020 1 444 73 73 ALA HA H 4.122 0.020 1 445 73 73 ALA HB H 1.397 0.020 1 446 73 73 ALA N N 123.80 . . 447 74 74 CYS H H 7.645 0.020 1 448 74 74 CYS HA H 4.598 0.020 1 449 74 74 CYS HB2 H 2.560 0.020 2 450 74 74 CYS HB3 H 3.058 0.020 2 451 74 74 CYS N N 111.00 . . 452 75 75 GLN H H 7.651 0.020 1 453 75 75 GLN HA H 4.341 0.020 1 454 75 75 GLN HB2 H 2.263 0.020 2 455 75 75 GLN HB3 H 2.400 0.020 2 456 75 75 GLN HG2 H 2.580 0.020 2 457 75 75 GLN HG3 H 2.640 0.020 2 458 75 75 GLN N N 121.00 . . 459 77 77 VAL H H 7.599 0.020 1 460 77 77 VAL HA H 4.027 0.020 1 461 77 77 VAL HB H 2.119 0.020 1 462 77 77 VAL HG1 H 0.877 0.020 2 463 77 77 VAL HG2 H 0.931 0.020 2 464 77 77 VAL N N 119.50 . . 465 78 78 GLY H H 8.635 0.020 1 466 78 78 GLY N N 124.00 . . 467 79 79 GLY N N 125.00 . . 468 81 81 GLY HA2 H 3.933 0.020 2 469 81 81 GLY HA3 H 4.135 0.020 2 470 81 81 GLY N N 108.50 . . 471 82 82 HIS H H 8.396 0.020 1 472 82 82 HIS HA H 4.546 0.020 1 473 82 82 HIS HB2 H 3.093 0.020 1 474 82 82 HIS HB3 H 3.093 0.020 1 475 82 82 HIS HD2 H 6.981 0.020 1 476 83 83 LYS H H 7.596 0.020 1 477 83 83 LYS HA H 4.276 0.020 1 478 83 83 LYS HB2 H 1.583 0.020 2 479 83 83 LYS HB3 H 1.667 0.020 2 480 83 83 LYS HG2 H 1.380 0.020 1 481 83 83 LYS HG3 H 1.380 0.020 1 482 84 84 ALA N N 121.00 . . 483 85 85 ARG H H 8.748 0.020 1 484 85 85 ARG HA H 4.303 0.020 1 485 85 85 ARG HB2 H 1.918 0.020 2 486 85 85 ARG HB3 H 1.978 0.020 2 487 85 85 ARG HD2 H 3.101 0.020 1 488 85 85 ARG HD3 H 3.101 0.020 1 489 85 85 ARG HG2 H 1.615 0.020 1 490 85 85 ARG HG3 H 1.615 0.020 1 491 86 86 VAL HA H 4.114 0.020 1 492 86 86 VAL HB H 2.154 0.020 1 493 86 86 VAL HG1 H 0.809 0.020 2 494 86 86 VAL HG2 H 0.953 0.020 2 495 86 86 VAL N N 123.00 . . 496 87 87 LEU HB2 H 1.862 0.020 1 497 87 87 LEU HB3 H 1.862 0.020 1 498 87 87 LEU HD1 H 0.925 0.020 2 499 87 87 LEU HD2 H 0.961 0.020 2 500 87 87 LEU N N 132.00 . . stop_ save_