data_3 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Secondary Structure of Acyl Carrier Protein as Derived from Two-Dimensional 1H NMR Spectroscopy ; _BMRB_accession_number 3 _BMRB_flat_file_name bmr3.str _Entry_type update _Submission_date 1995-07-31 _Accession_date 1996-04-12 _Entry_origination BMRB _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 Holak Tadeusz A. . 2 Prestegard J. H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 361 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-09 revision BMRB 'Update natural source information' 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1996-04-12 revision BMRB 'Error corrected in abrreviations given to non-polymers' 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Holak, Tadeusz A., Prestegard, J.H., "Secondary Structure of Acyl Carrier Protein as Derived from Two-Dimensional 1H NMR Spectroscopy," Biochemistry 25, 5766-5774 (1986). ; _Citation_title ; Secondary Structure of Acyl Carrier Protein as Derived from Two-Dimensional 1H NMR Spectroscopy ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Holak Tadeusz A. . 2 Prestegard J. H. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 25 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5766 _Page_last 5774 _Year 1986 _Details . save_ ################################## # Molecular system description # ################################## save_system_acyl_carrier_protein _Saveframe_category molecular_system _Mol_system_name 'acyl carrier protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'acyl carrier protein' $acyl_carrier_protein stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_acyl_carrier_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'acyl carrier protein' _Name_variant 'major isostereomer' _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 77 _Mol_residue_sequence ; STIEERVKKIIGEQLGVKQE EVTNNASFVEDLGADXLDTV ELVMALEEEFDTEIPDEEAE KITTVQAAIDYINGHQA ; loop_ _Residue_seq_code _Residue_label 1 SER 2 THR 3 ILE 4 GLU 5 GLU 6 ARG 7 VAL 8 LYS 9 LYS 10 ILE 11 ILE 12 GLY 13 GLU 14 GLN 15 LEU 16 GLY 17 VAL 18 LYS 19 GLN 20 GLU 21 GLU 22 VAL 23 THR 24 ASN 25 ASN 26 ALA 27 SER 28 PHE 29 VAL 30 GLU 31 ASP 32 LEU 33 GLY 34 ALA 35 ASP 36 S_Ppt 37 LEU 38 ASP 39 THR 40 VAL 41 GLU 42 LEU 43 VAL 44 MET 45 ALA 46 LEU 47 GLU 48 GLU 49 GLU 50 PHE 51 ASP 52 THR 53 GLU 54 ILE 55 PRO 56 ASP 57 GLU 58 GLU 59 ALA 60 GLU 61 LYS 62 ILE 63 THR 64 THR 65 VAL 66 GLN 67 ALA 68 ALA 69 ILE 70 ASP 71 TYR 72 ILE 73 ASN 74 GLY 75 HIS 76 GLN 77 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-12 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 2454 "acyl carrier protein" 100.00 77 100.00 100.00 4.52e-44 PDB 1ACP "Refinement Of The Nmr Structures For Acyl Carrier Protein With Scalar Coupling Data" 100.00 77 98.70 98.70 2.86e-44 PDB 1L0H "Crystal Structure Of Butyryl-Acp From E.Coli" 100.00 78 98.70 98.70 2.58e-44 PDB 1L0I "Crystal Structure Of Butyryl-Acp I62m Mutant" 100.00 78 97.40 98.70 6.44e-44 PDB 1T8K "Crystal Structure Of Apo Acyl Carrier Protein From E. Coli" 100.00 77 98.70 98.70 2.86e-44 PDB 2FAC "Crystal Structure Of E. Coli Hexanoyl-acp" 100.00 77 98.70 98.70 2.86e-44 PDB 2FAD "Crystal Structure Of E. Coli Heptanoyl-Acp" 100.00 77 98.70 98.70 2.86e-44 PDB 2FAE "Crystal Structure Of E. Coli Decanoyl-Acp" 100.00 77 98.70 98.70 2.86e-44 PDB 2FHS "Structure Of Acyl Carrier Protein Bound To Fabi, The Enoyl Reductase From Escherichia Coli" 100.00 78 98.70 98.70 2.58e-44 PDB 2K92 "Structural Modification Of Acyl Carrier Protein By Butyryl Group" 100.00 77 97.40 98.70 7.21e-44 PDB 2K93 "Structural Modification Of Acyl Carrier Protein By Butyryl Group" 100.00 77 97.40 98.70 7.21e-44 PDB 2K94 "Structural Modification Of Acyl Carrier Protein By Butyryl Group" 100.00 77 97.40 98.70 7.21e-44 PDB 3EJB "Crystal Structure Of P450bioi In Complex With Tetradecanoic Acid Ligated Acyl Carrier Protein" 100.00 97 98.70 98.70 1.24e-44 PDB 3EJD "Crystal Structure Of P450bioi In Complex With Hexadec-9z- Enoic Acid Ligated Acyl Carrier Protein" 100.00 97 98.70 98.70 1.24e-44 PDB 3EJE "Crystal Structure Of P450bioi In Complex With Octadec-9z- Enoic Acid Ligated Acyl Carrier Protein" 100.00 97 98.70 98.70 1.24e-44 PDB 3NY7 "Stas Domain Of Ychm Bound To Acp" 100.00 78 98.70 98.70 2.58e-44 PDB 4ETW "Structure Of The Enzyme-Acp Substrate Gatekeeper Complex Required For Biotin Synthesis" 100.00 77 98.70 98.70 2.86e-44 PDB 4IHF "Chasing Acyl Carrier Protein Through A Catalytic Cycle Of Lipid A Production" 100.00 80 98.70 98.70 2.19e-44 PDB 4IHG "Chasing Acyl Carrier Protein Through A Catalytic Cycle Of Lipid A Production" 100.00 80 98.70 98.70 2.19e-44 PDB 4IHH "Chasing Acyl Carrier Protein Through A Catalytic Cycle Of Lipid A Production" 100.00 80 98.70 98.70 2.19e-44 PDB 4KEH "Crosslinked Crystal Structure Of Type Ii Fatty Synthase Dehydratase, Faba, And Acyl Carrier Protein, Acpp" 100.00 77 98.70 98.70 2.86e-44 DBJ BAA35902 "acyl carrier protein [Escherichia coli str. K12 substr. W3110]" 100.00 78 98.70 98.70 2.58e-44 DBJ BAB34895 "acyl carrier protein [Escherichia coli O157:H7 str. Sakai]" 100.00 78 98.70 98.70 2.58e-44 DBJ BAG76682 "acyl carrier protein [Escherichia coli SE11]" 100.00 78 98.70 98.70 2.58e-44 DBJ BAH62795 "acyl carrier protein [Klebsiella pneumoniae subsp. pneumoniae NTUH-K2044]" 100.00 78 98.70 98.70 2.58e-44 DBJ BAI24728 "acyl carrier protein [Escherichia coli O26:H11 str. 11368]" 100.00 78 98.70 98.70 2.58e-44 EMBL CAD08320 "acyl carrier protein [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 100.00 78 98.70 98.70 2.58e-44 EMBL CAP75586 "acyl carrier protein [Escherichia coli LF82]" 100.00 78 98.70 98.70 2.58e-44 EMBL CAQ31615 "apo-[acyl carrier protein] [Escherichia coli BL21(DE3)]" 100.00 78 98.70 98.70 2.58e-44 EMBL CAQ89348 "acyl carrier protein (ACP) [Escherichia fergusonii ATCC 35469]" 100.00 78 98.70 98.70 2.58e-44 EMBL CAQ97993 "acyl carrier protein (ACP) [Escherichia coli IAI1]" 100.00 78 98.70 98.70 2.58e-44 GB AAA23740 "acyl carrier protein [Escherichia coli]" 100.00 78 98.70 98.70 2.58e-44 GB AAC24154 "acyl carrier protein [synthetic construct]" 100.00 78 98.70 98.70 2.58e-44 GB AAC74178 "acyl carrier protein (ACP) [Escherichia coli str. K-12 substr. MG1655]" 100.00 78 98.70 98.70 2.58e-44 GB AAG55840 "acyl carrier protein [Escherichia coli O157:H7 str. EDL933]" 100.00 78 98.70 98.70 2.58e-44 GB AAL20125 "acyl carrier protein [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 100.00 78 98.70 98.70 2.58e-44 PIR AE0642 "acyl carrier protein [imported] - Salmonella enterica subsp. enterica serovar Typhi (strain CT18)" 100.00 78 98.70 98.70 2.58e-44 REF NP_309499 "acyl carrier protein [Escherichia coli O157:H7 str. Sakai]" 100.00 78 98.70 98.70 2.58e-44 REF NP_415612 "acyl carrier protein (ACP) [Escherichia coli str. K-12 substr. MG1655]" 100.00 78 98.70 98.70 2.58e-44 REF NP_455689 "acyl carrier protein [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 100.00 78 98.70 98.70 2.58e-44 REF NP_460166 "acyl carrier protein [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 100.00 78 98.70 98.70 2.58e-44 REF NP_707010 "acyl carrier protein [Shigella flexneri 2a str. 301]" 100.00 78 98.70 98.70 2.58e-44 SP A6T7F4 "RecName: Full=Acyl carrier protein; Short=ACP" 100.00 78 98.70 98.70 2.58e-44 SP A7MFR6 "RecName: Full=Acyl carrier protein; Short=ACP" 100.00 78 98.70 98.70 2.58e-44 SP A7ZKJ7 "RecName: Full=Acyl carrier protein; Short=ACP" 100.00 78 98.70 98.70 2.58e-44 SP A7ZZ51 "RecName: Full=Acyl carrier protein; Short=ACP" 100.00 78 98.70 98.70 2.58e-44 SP A9N5L0 "RecName: Full=Acyl carrier protein; Short=ACP" 100.00 78 98.70 98.70 2.58e-44 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_S_Ppt _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 4'-PHOSPHOPANTETHEINYL-L-SERINE _BMRB_code S_Ppt _PDB_code . _Standard_residue_derivative . _Molecular_mass 121 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons Ha . H . 0 . ? Ca . C . 0 . ? N . N . 0 . ? NH . H . 0 . ? Coo . C . 0 . ? =O . O . 0 . ? O . O . 0 . ? OOH . H . 0 . ? Cb . C . 0 . ? Hb2 . H . 0 . ? Hb3 . H . 0 . ? Og . 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 SING OOH Coo ? ? DOUB =O Coo ? ? SING Coo Ca ? ? SING Ca Ha ? ? SING Ca N ? ? SING N NH ? ? SING N NH ? ? SING N NH ? ? SING Ca Cb ? ? SING Cb Hb2 ? ? SING Cb Hb3 ? ? SING Cb Og ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $acyl_carrier_protein 'E. coli' 562 bacteria . Escherichia coli 'strain B' 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 $acyl_carrier_protein 'not available' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer . _Model . _Field_strength . _Details . save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_one save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.1 . na temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H . . ppm 0 . . . . . $entry_citation $entry_citation stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_assignment_data_set_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_condition_set_one _Chem_shift_reference_set_label $chem_shift_reference_par_set_one _Mol_system_component_name 'acyl carrier protein' _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 SER HA H 4.44 0.01 1 2 . 1 SER HB2 H 4.11 0.01 2 3 . 1 SER HB3 H 3.93 0.01 2 4 . 2 THR HA H 4.61 0.01 1 5 . 2 THR HB H 4.8 0.01 1 6 . 2 THR HG2 H 1.4 0.01 1 7 . 3 ILE H H 8.74 0.01 1 8 . 3 ILE HA H 3.87 0.01 1 9 . 3 ILE HB H 2.04 0.01 1 10 . 3 ILE HG2 H .73 0.01 1 11 . 4 GLU H H 8.66 0.01 1 12 . 4 GLU HA H 3.73 0.01 1 13 . 4 GLU HB2 H 2.23 0.01 2 14 . 4 GLU HB3 H 1.98 0.01 2 15 . 5 GLU H H 7.86 0.01 1 16 . 5 GLU HA H 3.94 0.01 1 17 . 5 GLU HB2 H 2.3 0.01 1 18 . 5 GLU HB3 H 2.3 0.01 1 19 . 6 ARG H H 8.4 0.01 1 20 . 6 ARG HA H 4.07 0.01 1 21 . 6 ARG HB2 H 2 0.01 2 22 . 6 ARG HB3 H 2.1 0.01 2 23 . 7 VAL H H 9.01 0.01 1 24 . 7 VAL HA H 3.64 0.01 1 25 . 7 VAL HB H 2.21 0.01 1 26 . 7 VAL HG1 H 1.02 0.01 2 27 . 7 VAL HG2 H .93 0.01 2 28 . 8 LYS H H 8.26 0.01 1 29 . 8 LYS HA H 3.83 0.01 1 30 . 8 LYS HB2 H 1.95 0.01 1 31 . 8 LYS HB3 H 1.95 0.01 1 32 . 9 LYS H H 8.18 0.01 1 33 . 9 LYS HA H 4.09 0.01 1 34 . 9 LYS HB2 H 2.01 0.01 2 35 . 9 LYS HB3 H 2.04 0.01 2 36 . 10 ILE H H 7.72 0.01 1 37 . 10 ILE HA H 3.91 0.01 1 38 . 10 ILE HB H 2.15 0.01 1 39 . 10 ILE HG2 H .9 0.01 1 40 . 11 ILE H H 8.33 0.01 1 41 . 11 ILE HA H 3.46 0.01 1 42 . 11 ILE HB H 1.91 0.01 1 43 . 11 ILE HG2 H .83 0.01 1 44 . 12 GLY H H 8.41 0.01 1 45 . 12 GLY HA2 H 3.7 0.01 2 46 . 12 GLY HA3 H 3.86 0.01 2 47 . 13 GLU H H 8.2 0.01 1 48 . 13 GLU HA H 4.11 0.01 1 49 . 13 GLU HB2 H 2.18 0.01 2 50 . 13 GLU HB3 H 2.24 0.01 2 51 . 14 GLN H H 8.53 0.01 1 52 . 14 GLN HA H 3.95 0.01 1 53 . 14 GLN HB2 H 2.11 0.01 1 54 . 14 GLN HB3 H 2.11 0.01 1 55 . 14 GLN HG2 H 2.12 0.01 2 56 . 14 GLN HG3 H 2.45 0.01 2 57 . 14 GLN HE21 H 6.99 0.01 2 58 . 14 GLN HE22 H 7.9 0.01 2 59 . 15 LEU H H 8.07 0.01 1 60 . 15 LEU HA H 4.49 0.01 1 61 . 15 LEU HB2 H 1.79 0.01 1 62 . 15 LEU HB3 H 1.79 0.01 1 63 . 16 GLY H H 7.78 0.01 1 64 . 16 GLY HA2 H 3.94 0.01 2 65 . 16 GLY HA3 H 3.96 0.01 2 66 . 17 VAL H H 7.86 0.01 1 67 . 17 VAL HA H 4.61 0.01 1 68 . 17 VAL HB H 2.12 0.01 1 69 . 17 VAL HG1 H .79 0.01 2 70 . 17 VAL HG2 H .95 0.01 2 71 . 18 LYS H H 8.55 0.01 1 72 . 18 LYS HA H 4.23 0.01 1 73 . 18 LYS HB2 H 1.71 0.01 2 74 . 18 LYS HB3 H 1.74 0.01 2 75 . 18 LYS HG2 H 1.62 0.01 1 76 . 18 LYS HG3 H 1.62 0.01 1 77 . 19 GLN H H 8.86 0.01 1 78 . 19 GLN HA H 3.85 0.01 1 79 . 19 GLN HB2 H 2.08 0.01 2 80 . 19 GLN HB3 H 2.17 0.01 2 81 . 19 GLN HG2 H 2.42 0.01 2 82 . 19 GLN HG3 H 2.46 0.01 2 83 . 19 GLN HE21 H 6.8 0.01 2 84 . 19 GLN HE22 H 7.8 0.01 2 85 . 20 GLU H H 9.4 0.01 1 86 . 20 GLU HA H 4.11 0.01 1 87 . 20 GLU HB2 H 2.06 0.01 1 88 . 20 GLU HB3 H 2.06 0.01 1 89 . 20 GLU HG2 H 2.32 0.01 1 90 . 20 GLU HG3 H 2.32 0.01 1 91 . 21 GLU H H 7.86 0.01 1 92 . 21 GLU HA H 4.29 0.01 1 93 . 21 GLU HB2 H 2.12 0.01 1 94 . 21 GLU HB3 H 2.12 0.01 1 95 . 22 VAL H H 7.59 0.01 1 96 . 22 VAL HA H 3.82 0.01 1 97 . 22 VAL HB H 2.4 0.01 1 98 . 22 VAL HG1 H 1.02 0.01 2 99 . 22 VAL HG2 H .86 0.01 2 100 . 23 THR H H 7.37 0.01 1 101 . 23 THR HA H 4.56 0.01 1 102 . 23 THR HB H 4.48 0.01 1 103 . 23 THR HG2 H 1.22 0.01 1 104 . 24 ASN H H 8.63 0.01 1 105 . 24 ASN HA H 3.92 0.01 1 106 . 24 ASN HB2 H 2.69 0.01 2 107 . 24 ASN HB3 H 3.03 0.01 2 108 . 24 ASN HD21 H 7.14 0.01 2 109 . 24 ASN HD22 H 7.81 0.01 2 110 . 25 ASN H H 8.14 0.01 1 111 . 25 ASN HA H 4.79 0.01 1 112 . 25 ASN HB2 H 2.84 0.01 1 113 . 25 ASN HB3 H 2.84 0.01 1 114 . 25 ASN HD21 H 6.97 0.01 2 115 . 25 ASN HD22 H 7.65 0.01 2 116 . 26 ALA H H 7.4 0.01 1 117 . 26 ALA HA H 4.24 0.01 1 118 . 26 ALA HB H 1.45 0.01 1 119 . 27 SER H H 10.02 0.01 1 120 . 27 SER HA H 4.89 0.01 1 121 . 27 SER HB2 H 3.94 0.01 2 122 . 27 SER HB3 H 4.04 0.01 2 123 . 28 PHE H H 7.64 0.01 1 124 . 28 PHE HA H 4.29 0.01 1 125 . 28 PHE HB2 H 3 0.01 2 126 . 28 PHE HB3 H 3.08 0.01 2 127 . 28 PHE HD1 H 7.08 0.01 1 128 . 28 PHE HD2 H 7.08 0.01 1 129 . 28 PHE HE1 H 7.08 0.01 1 130 . 28 PHE HE2 H 7.08 0.01 1 131 . 28 PHE HZ H 6.77 0.01 1 132 . 29 VAL H H 8.75 0.01 1 133 . 29 VAL HA H 4.24 0.01 1 134 . 29 VAL HB H 2.03 0.01 1 135 . 29 VAL HG1 H .97 0.01 2 136 . 29 VAL HG2 H 1.03 0.01 2 137 . 30 GLU H H 8.36 0.01 1 138 . 30 GLU HA H 4.08 0.01 1 139 . 30 GLU HB2 H 1.91 0.01 2 140 . 30 GLU HB3 H 1.97 0.01 2 141 . 30 GLU HG2 H 2.34 0.01 2 142 . 30 GLU HG3 H 2.41 0.01 2 143 . 31 ASP H H 7.85 0.01 1 144 . 31 ASP HA H 5.06 0.01 1 145 . 31 ASP HB2 H 2.83 0.01 2 146 . 31 ASP HB3 H 3.2 0.01 2 147 . 32 LEU H H 7.29 0.01 1 148 . 32 LEU HA H 4.64 0.01 1 149 . 32 LEU HB2 H 2.32 0.01 1 150 . 32 LEU HB3 H 2.32 0.01 1 151 . 33 GLY H H 7.37 0.01 1 152 . 33 GLY HA2 H 3.97 0.01 2 153 . 33 GLY HA3 H 3.93 0.01 2 154 . 34 ALA H H 8.52 0.01 1 155 . 34 ALA HA H 4.54 0.01 1 156 . 34 ALA HB H 1.23 0.01 1 157 . 35 ASP H H 9.16 0.01 1 158 . 35 ASP HA H 5 0.01 1 159 . 35 ASP HB2 H 2.82 0.01 2 160 . 35 ASP HB3 H 3.23 0.01 2 161 . 36 S_Ppt S-HA H 4.34 0.01 1 162 . 36 S_Ppt S-NH H 8.69 0.01 1 163 . 36 S_Ppt S-HB2 H 4.22 0.01 2 164 . 36 S_Ppt S-HB3 H 4.17 0.01 2 165 . 37 LEU H H 8.08 0.01 1 166 . 37 LEU HA H 4.29 0.01 1 167 . 37 LEU HB2 H 1.82 0.01 1 168 . 37 LEU HB3 H 1.82 0.01 1 169 . 38 ASP H H 8.51 0.01 1 170 . 38 ASP HA H 4.38 0.01 1 171 . 38 ASP HB2 H 2.44 0.01 2 172 . 38 ASP HB3 H 3.07 0.01 2 173 . 39 THR H H 8.1 0.01 1 174 . 39 THR HA H 3.73 0.01 1 175 . 39 THR HB H 4.33 0.01 1 176 . 39 THR HG2 H 1.22 0.01 1 177 . 40 VAL H H 7.28 0.01 1 178 . 40 VAL HA H 3.75 0.01 1 179 . 40 VAL HB H 2.29 0.01 1 180 . 40 VAL HG1 H 1.04 0.01 2 181 . 40 VAL HG2 H 1.15 0.01 2 182 . 41 GLU H H 7.97 0.01 1 183 . 41 GLU HA H 4.07 0.01 1 184 . 41 GLU HB2 H 2.12 0.01 2 185 . 41 GLU HB3 H 2.17 0.01 2 186 . 42 LEU H H 8.4 0.01 1 187 . 42 LEU HA H 3.91 0.01 1 188 . 42 LEU HB2 H 1.52 0.01 2 189 . 42 LEU HB3 H 1.71 0.01 2 190 . 43 VAL H H 7.96 0.01 1 191 . 43 VAL HA H 3.42 0.01 1 192 . 43 VAL HB H 2.25 0.01 1 193 . 43 VAL HG1 H 1.04 0.01 2 194 . 43 VAL HG2 H .91 0.01 2 195 . 44 MET H H 7.86 0.01 1 196 . 44 MET HA H 4.42 0.01 1 197 . 44 MET HB2 H 2.18 0.01 2 198 . 44 MET HB3 H 2.2 0.01 2 199 . 44 MET HG2 H 2.8 0.01 1 200 . 44 MET HG3 H 2.8 0.01 1 201 . 45 ALA H H 8.16 0.01 1 202 . 45 ALA HA H 4.3 0.01 1 203 . 45 ALA HB H 1.54 0.01 1 204 . 46 LEU H H 8.43 0.01 1 205 . 46 LEU HA H 4.25 0.01 1 206 . 46 LEU HB2 H 2.33 0.01 1 207 . 46 LEU HB3 H 2.33 0.01 1 208 . 46 LEU HG H 2.09 0.01 1 209 . 46 LEU HD1 H .79 0.01 2 210 . 46 LEU HD2 H .9 0.01 2 211 . 47 GLU H H 8.51 0.01 1 212 . 47 GLU HA H 4.1 0.01 1 213 . 47 GLU HB2 H 2.52 0.01 1 214 . 47 GLU HB3 H 2.52 0.01 1 215 . 48 GLU H H 7.92 0.01 1 216 . 48 GLU HA H 4.18 0.01 1 217 . 48 GLU HB2 H 2.12 0.01 2 218 . 48 GLU HB3 H 2.18 0.01 2 219 . 49 GLU H H 8.09 0.01 1 220 . 49 GLU HA H 4.01 0.01 1 221 . 49 GLU HB2 H 2.13 0.01 1 222 . 49 GLU HB3 H 2.13 0.01 1 223 . 50 PHE H H 7.78 0.01 1 224 . 50 PHE HA H 4.6 0.01 1 225 . 50 PHE HB2 H 2.7 0.01 2 226 . 50 PHE HB3 H 3.51 0.01 2 227 . 50 PHE HD1 H 7.64 0.01 1 228 . 50 PHE HD2 H 7.64 0.01 1 229 . 50 PHE HE1 H 7.15 0.01 1 230 . 50 PHE HE2 H 7.15 0.01 1 231 . 50 PHE HZ H 7.23 0.01 1 232 . 51 ASP H H 7.87 0.01 1 233 . 51 ASP HA H 4.46 0.01 1 234 . 51 ASP HB2 H 2.56 0.01 2 235 . 51 ASP HB3 H 3.14 0.01 2 236 . 52 THR H H 8.06 0.01 1 237 . 52 THR HA H 4.78 0.01 1 238 . 52 THR HB H 3.85 0.01 1 239 . 52 THR HG2 H 1.08 0.01 1 240 . 53 GLU H H 8.25 0.01 1 241 . 53 GLU HA H 4.54 0.01 1 242 . 53 GLU HB2 H 1.95 0.01 1 243 . 53 GLU HB3 H 1.95 0.01 1 244 . 54 ILE H H 9.59 0.01 1 245 . 54 ILE HA H 4.39 0.01 1 246 . 54 ILE HB H 1.65 0.01 1 247 . 54 ILE HG12 H 1.59 0.01 2 248 . 54 ILE HG13 H .8 0.01 2 249 . 54 ILE HG2 H .31 0.01 1 250 . 54 ILE HD1 H .62 0.01 1 251 . 55 PRO HA H 4.53 0.01 1 252 . 55 PRO HB2 H 1.96 0.01 2 253 . 55 PRO HB3 H 2.55 0.01 2 254 . 56 ASP H H 8.98 0.01 1 255 . 56 ASP HA H 4.26 0.01 1 256 . 56 ASP HB2 H 2.63 0.01 2 257 . 56 ASP HB3 H 2.75 0.01 2 258 . 57 GLU H H 9.38 0.01 1 259 . 57 GLU HA H 4.12 0.01 1 260 . 57 GLU HB2 H 2.06 0.01 1 261 . 57 GLU HB3 H 2.06 0.01 1 262 . 57 GLU HG2 H 2.33 0.01 1 263 . 57 GLU HG3 H 2.33 0.01 1 264 . 58 GLU H H 7.23 0.01 1 265 . 58 GLU HA H 4.33 0.01 1 266 . 58 GLU HB2 H 1.74 0.01 1 267 . 58 GLU HB3 H 1.74 0.01 1 268 . 58 GLU HG2 H 1.96 0.01 2 269 . 58 GLU HG3 H 2.12 0.01 2 270 . 59 ALA H H 8.54 0.01 1 271 . 59 ALA HA H 3.62 0.01 1 272 . 59 ALA HB H 1.41 0.01 1 273 . 60 GLU H H 7.6 0.01 1 274 . 60 GLU HA H 4 0.01 1 275 . 60 GLU HB2 H 2.04 0.01 1 276 . 60 GLU HB3 H 2.04 0.01 1 277 . 61 LYS H H 7.14 0.01 1 278 . 61 LYS HA H 4.35 0.01 1 279 . 61 LYS HB2 H 1.93 0.01 2 280 . 61 LYS HB3 H 1.97 0.01 2 281 . 62 ILE H H 7.61 0.01 1 282 . 62 ILE HA H 4.01 0.01 1 283 . 62 ILE HB H 2.09 0.01 1 284 . 62 ILE HG12 H .74 0.01 2 285 . 62 ILE HG13 H 1.76 0.01 2 286 . 62 ILE HG2 H .92 0.01 1 287 . 62 ILE HD1 H .41 0.01 1 288 . 63 THR H H 7.64 0.01 1 289 . 63 THR HA H 4.59 0.01 1 290 . 63 THR HB H 4.49 0.01 1 291 . 63 THR HG2 H 1.17 0.01 1 292 . 64 THR H H 7.07 0.01 1 293 . 64 THR HA H 4.79 0.01 1 294 . 64 THR HB H 4.08 0.01 1 295 . 64 THR HG2 H 1.07 0.01 1 296 . 65 VAL H H 8.08 0.01 1 297 . 65 VAL HA H 3.46 0.01 1 298 . 65 VAL HB H 2.55 0.01 1 299 . 65 VAL HG1 H .77 0.01 2 300 . 65 VAL HG2 H 1.16 0.01 2 301 . 66 GLN H H 8.48 0.01 1 302 . 66 GLN HA H 3.75 0.01 1 303 . 66 GLN HB2 H 1.82 0.01 1 304 . 66 GLN HB3 H 1.82 0.01 1 305 . 66 GLN HG2 H 2.3 0.01 2 306 . 66 GLN HG3 H 2.42 0.01 2 307 . 66 GLN HE21 H 7.12 0.01 2 308 . 66 GLN HE22 H 8.06 0.01 2 309 . 67 ALA H H 7.91 0.01 1 310 . 67 ALA HA H 4.3 0.01 1 311 . 67 ALA HB H 1.71 0.01 1 312 . 68 ALA H H 7.86 0.01 1 313 . 68 ALA HA H 4.08 0.01 1 314 . 68 ALA HB H 1.58 0.01 1 315 . 69 ILE H H 8.08 0.01 1 316 . 69 ILE HA H 3.29 0.01 1 317 . 69 ILE HB H 1.98 0.01 1 318 . 69 ILE HG2 H .9 0.01 1 319 . 70 ASP H H 9.2 0.01 1 320 . 70 ASP HA H 4.38 0.01 1 321 . 70 ASP HB2 H 2.68 0.01 2 322 . 70 ASP HB3 H 2.72 0.01 2 323 . 71 TYR H H 8.21 0.01 1 324 . 71 TYR HA H 4.12 0.01 1 325 . 71 TYR HB2 H 2.99 0.01 2 326 . 71 TYR HB3 H 3.2 0.01 2 327 . 71 TYR HD1 H 6.88 0.01 1 328 . 71 TYR HD2 H 6.88 0.01 1 329 . 71 TYR HE1 H 6.49 0.01 1 330 . 71 TYR HE2 H 6.49 0.01 1 331 . 72 ILE H H 8.17 0.01 1 332 . 72 ILE HA H 3.59 0.01 1 333 . 72 ILE HB H 1.73 0.01 1 334 . 72 ILE HG12 H .93 0.01 2 335 . 72 ILE HG13 H 1.74 0.01 2 336 . 72 ILE HG2 H -.03 0.01 1 337 . 72 ILE HD1 H .54 0.01 1 338 . 73 ASN H H 8.86 0.01 1 339 . 73 ASN HA H 4.45 0.01 1 340 . 73 ASN HB2 H 2.74 0.01 2 341 . 73 ASN HB3 H 2.84 0.01 2 342 . 74 GLY H H 7.78 0.01 1 343 . 74 GLY HA2 H 3.71 0.01 2 344 . 74 GLY HA3 H 4.08 0.01 2 345 . 75 HIS H H 7.58 0.01 1 346 . 75 HIS HA H 4.69 0.01 1 347 . 75 HIS HB2 H 2.55 0.01 2 348 . 75 HIS HB3 H 3.49 0.01 2 349 . 75 HIS HD2 H 7.15 0.01 1 350 . 75 HIS HE1 H 8.21 0.01 1 351 . 76 GLN H H 7.84 0.01 1 352 . 76 GLN HA H 4.46 0.01 1 353 . 76 GLN HB2 H 2.08 0.01 2 354 . 76 GLN HB3 H 2.24 0.01 2 355 . 76 GLN HG2 H 2.44 0.01 2 356 . 76 GLN HG3 H 2.52 0.01 2 357 . 76 GLN HE21 H 6.92 0.01 2 358 . 76 GLN HE22 H 7.6 0.01 2 359 . 77 ALA H H 8.1 0.01 1 360 . 77 ALA HA H 4.18 0.01 1 361 . 77 ALA HB H 1.42 0.01 1 stop_ save_