data_17907 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of HMG-ACPI domain from CurA module from Lyngbya majuscula ; _BMRB_accession_number 17907 _BMRB_flat_file_name bmr17907.str _Entry_type original _Submission_date 2011-09-01 _Accession_date 2011-09-01 _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 Busche Alena E. . 2 Gottstein Daniel . . 3 Hein Christopher . . 4 Ripin Nina . . 5 Pader Irina . . 6 Gu Liangcai . . 7 Walsh Christopher T. . 8 Sherman David H. . 9 Loehr Frank . . 10 Guentert Peter . . 11 Doetsch Volker . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 585 "13C chemical shifts" 418 "15N chemical shifts" 108 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-04-04 update BMRB 'update entry citation' 2012-02-01 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 17906 'CurA module' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Characterization of molecular interactions between ACP and halogenase domains in the Curacin A polyketide synthase.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22103656 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Busche Alena . . 2 Gottstein Daniel . . 3 Hein Christopher . . 4 Ripin Nina . . 5 Pader Irina . . 6 Tufar Peter . . 7 Eisman Eli B. . 8 Gu Liangcai . . 9 Walsh Christopher T. . 10 Sherman David H. . 11 Lohr Frank . . 12 Guntert Peter . . 13 Dotsch Volker . . stop_ _Journal_abbreviation 'ACS Chem. Biol.' _Journal_name_full 'ACS chemical biology' _Journal_volume 7 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 378 _Page_last 386 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name HMG_ACPI _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label HMG_ACPI $HMG_ACPI PNS $PNS MAH $MAH 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_HMG_ACPI _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HMG_ACPI _Molecular_mass 11267.605 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 99 _Mol_residue_sequence ; SGLVPRGSHMTPQVNQVNLS EIKQVLKQQLAEALYTEESE IAEDQKFVDLGLDXIVGVEW TTTINQTYNLNLKATKLYDY PTLLELSGYIAQILSSQGT ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1936 SER 2 1937 GLY 3 1938 LEU 4 1939 VAL 5 1940 PRO 6 1941 ARG 7 1942 GLY 8 1943 SER 9 1944 HIS 10 1945 MET 11 1946 THR 12 1947 PRO 13 1948 GLN 14 1949 VAL 15 1950 ASN 16 1951 GLN 17 1952 VAL 18 1953 ASN 19 1954 LEU 20 1955 SER 21 1956 GLU 22 1957 ILE 23 1958 LYS 24 1959 GLN 25 1960 VAL 26 1961 LEU 27 1962 LYS 28 1963 GLN 29 1964 GLN 30 1965 LEU 31 1966 ALA 32 1967 GLU 33 1968 ALA 34 1969 LEU 35 1970 TYR 36 1971 THR 37 1972 GLU 38 1973 GLU 39 1974 SER 40 1975 GLU 41 1976 ILE 42 1977 ALA 43 1978 GLU 44 1979 ASP 45 1980 GLN 46 1981 LYS 47 1982 PHE 48 1983 VAL 49 1984 ASP 50 1985 LEU 51 1986 GLY 52 1987 LEU 53 1988 ASP 54 1989 SRA 55 1990 ILE 56 1991 VAL 57 1992 GLY 58 1993 VAL 59 1994 GLU 60 1995 TRP 61 1996 THR 62 1997 THR 63 1998 THR 64 1999 ILE 65 2000 ASN 66 2001 GLN 67 2002 THR 68 2003 TYR 69 2004 ASN 70 2005 LEU 71 2006 ASN 72 2007 LEU 73 2008 LYS 74 2009 ALA 75 2010 THR 76 2011 LYS 77 2012 LEU 78 2013 TYR 79 2014 ASP 80 2015 TYR 81 2016 PRO 82 2017 THR 83 2018 LEU 84 2019 LEU 85 2020 GLU 86 2021 LEU 87 2022 SER 88 2023 GLY 89 2024 TYR 90 2025 ILE 91 2026 ALA 92 2027 GLN 93 2028 ILE 94 2029 LEU 95 2030 SER 96 2031 SER 97 2032 GLN 98 2033 GLY 99 2034 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-03-04 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 17906 entity 100.00 99 98.99 98.99 7.23e-63 PDB 2LIU "Nmr Structure Of Holo-Acpi Domain From Cura Module From Lyngbya Majuscula" 100.00 99 98.99 98.99 7.23e-63 PDB 2LIW "Nmr Structure Of Hmg-Acpi Domain From Cura Module From Lyngbya Majuscula" 100.00 99 98.99 98.99 7.23e-63 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_SRA _Saveframe_category polymer_residue _Mol_type 'RNA LINKING' _Name_common 'ADENOSINE -5'-THIO-MONOPHOSPHATE' _BMRB_code . _PDB_code SRA _Standard_residue_derivative . _Molecular_mass 363.287 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Dec 8 16:15:44 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons P P P . 0 . ? OP1 OP1 O . 0 . ? S2P S2P S . 0 . ? OP3 OP3 O . 0 . ? O5' O5' O . 0 . ? C5' C5' C . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? C2' C2' C . 0 . ? C1' C1' C . 0 . ? N9 N9 N . 0 . ? C8 C8 C . 0 . ? N7 N7 N . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? N6 N6 N . 0 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? O2' O2' O . 0 . ? HOP1 HOP1 H . 0 . ? HOP3 HOP3 H . 0 . ? H5' H5' H . 0 . ? H5'' H5'' H . 0 . ? H4' H4' H . 0 . ? H3' H3' H . 0 . ? HO3' HO3' H . 0 . ? H2' H2' H . 0 . ? H1' H1' H . 0 . ? H8 H8 H . 0 . ? HN61 HN61 H . 0 . ? HN62 HN62 H . 0 . ? H2 H2 H . 0 . ? HO2' HO2' 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 P OP1 ? ? DOUB P S2P ? ? SING P OP3 ? ? SING P O5' ? ? SING OP1 HOP1 ? ? SING OP3 HOP3 ? ? SING O5' C5' ? ? SING C5' C4' ? ? SING C5' H5' ? ? SING C5' H5'' ? ? SING C4' O4' ? ? SING C4' C3' ? ? SING C4' H4' ? ? SING O4' C1' ? ? SING C3' O3' ? ? SING C3' C2' ? ? SING C3' H3' ? ? SING O3' HO3' ? ? SING C2' C1' ? ? SING C2' O2' ? ? SING C2' H2' ? ? SING C1' N9 ? ? SING C1' H1' ? ? SING N9 C8 ? ? SING N9 C4 ? ? DOUB C8 N7 ? ? SING C8 H8 ? ? SING N7 C5 ? ? SING C5 C6 ? ? DOUB C5 C4 ? ? SING C6 N6 ? ? DOUB C6 N1 ? ? SING N6 HN61 ? ? SING N6 HN62 ? ? SING N1 C2 ? ? DOUB C2 N3 ? ? SING C2 H2 ? ? SING N3 C4 ? ? SING O2' HO2' ? ? stop_ save_ ############# # Ligands # ############# save_PNS _Saveframe_category ligand _Mol_type non-polymer _Name_common "PNS (4'-PHOSPHOPANTETHEINE)" _BMRB_code . _PDB_code PNS _Molecular_mass 358.348 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Dec 8 16:35:25 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons O23 O23 O . 0 . ? P24 P24 P . 0 . ? O25 O25 O . 0 . ? O26 O26 O . 0 . ? O27 O27 O . 0 . ? C28 C28 C . 0 . ? C29 C29 C . 0 . ? C30 C30 C . 0 . ? C31 C31 C . 0 . ? C32 C32 C . 0 . ? O33 O33 O . 0 . ? C34 C34 C . 0 . ? O35 O35 O . 0 . ? N36 N36 N . 0 . ? C37 C37 C . 0 . ? C38 C38 C . 0 . ? C39 C39 C . 0 . ? O40 O40 O . 0 . ? N41 N41 N . 0 . ? C42 C42 C . 0 . ? C43 C43 C . 0 . ? S44 S44 S . 0 . ? HOP1 HOP1 H . 0 . ? HOP2 HOP2 H . 0 . ? H282 H282 H . 0 . ? H281 H281 H . 0 . ? H303 H303 H . 0 . ? H302 H302 H . 0 . ? H301 H301 H . 0 . ? H313 H313 H . 0 . ? H312 H312 H . 0 . ? H311 H311 H . 0 . ? H32 H32 H . 0 . ? H33 H33 H . 0 . ? H36 H36 H . 0 . ? H372 H372 H . 0 . ? H371 H371 H . 0 . ? H382 H382 H . 0 . ? H381 H381 H . 0 . ? H41 H41 H . 0 . ? H422 H422 H . 0 . ? H421 H421 H . 0 . ? H431 H431 H . 0 . ? H432 H432 H . 0 . ? H44 H44 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 O23 P24 ? ? SING O23 HOP1 ? ? SING P24 O25 ? ? DOUB P24 O26 ? ? SING P24 O27 ? ? SING O25 HOP2 ? ? SING O27 C28 ? ? SING C28 C29 ? ? SING C28 H282 ? ? SING C28 H281 ? ? SING C29 C30 ? ? SING C29 C31 ? ? SING C29 C32 ? ? SING C30 H303 ? ? SING C30 H302 ? ? SING C30 H301 ? ? SING C31 H313 ? ? SING C31 H312 ? ? SING C31 H311 ? ? SING C32 O33 ? ? SING C32 C34 ? ? SING C32 H32 ? ? SING O33 H33 ? ? DOUB C34 O35 ? ? SING C34 N36 ? ? SING N36 C37 ? ? SING N36 H36 ? ? SING C37 C38 ? ? SING C37 H372 ? ? SING C37 H371 ? ? SING C38 C39 ? ? SING C38 H382 ? ? SING C38 H381 ? ? DOUB C39 O40 ? ? SING C39 N41 ? ? SING N41 C42 ? ? SING N41 H41 ? ? SING C42 C43 ? ? SING C42 H422 ? ? SING C42 H421 ? ? SING C43 S44 ? ? SING C43 H431 ? ? SING C43 H432 ? ? SING S44 H44 ? ? stop_ _Mol_thiol_state 'not present' _Sequence_homology_query_date . save_ save_MAH _Saveframe_category ligand _Mol_type non-polymer _Name_common "MAH (3-HYDROXY-3-METHYL-GLUTARIC ACID)" _BMRB_code . _PDB_code MAH _Molecular_mass 162.141 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Dec 8 16:37:27 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? O3 O3 O . 0 . ? O4 O4 O . 0 . ? O7 O7 O . 0 . ? H21 H21 H . 0 . ? H22 H22 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H63 H63 H . 0 . ? HO1 HO1 H . 0 . ? HO4 HO4 H . 0 . ? HO7 HO7 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 C1 C2 ? ? SING C1 O1 ? ? DOUB C1 O2 ? ? SING C2 C3 ? ? SING C2 H21 ? ? SING C2 H22 ? ? SING C3 C4 ? ? SING C3 C6 ? ? SING C3 O7 ? ? SING C4 C5 ? ? SING C4 H41 ? ? SING C4 H42 ? ? DOUB C5 O3 ? ? SING C5 O4 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING C6 H63 ? ? SING O1 HO1 ? ? SING O4 HO4 ? ? SING O7 HO7 ? ? stop_ _Mol_thiol_state 'not present' _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $HMG_ACPI 'Lyngbya majuscula' 158786 Bacteria . Lyngbya majuscula 'R,S HMG-CoA bought from Sigma Aldrich' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name _Details $HMG_ACPI 'recombinant technology' . Escherichia coli BL21 pet28a 'Expressed at 15 C for 7-10hrs. media was supplemented with 0.8ml 0.05M Fe II solution. After purification in vitro modified with Cofactor' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_holo-ACPI_15N _Saveframe_category sample _Sample_type solution _Details '1mM holo ACPI in 50mM Arg and 50mM Glu; pH= 6.8' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HMG_ACPI 1 mM '[U-98% 15N]' D2O 5 % 'natural abundance' DSS 0.15 mM 'natural abundance' Glutamate 50 mM 'natural abundance' Arginine 50 mM 'natural abundance' H2O 95 % 'natural abundance' stop_ save_ save_holo-ACPI_13C _Saveframe_category sample _Sample_type solution _Details '1mM holo ACPI in 50mM Arg/Glu; pH= 6.8' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HMG_ACPI 1 mM [U-13C] D2O 5 % 'natural abundance' DSS 0.15 mM 'natural abundance' Arginine 50 mM 'natural abundance' Glutamate 50 mM 'natural abundance' H2O 95 % 'natural abundance' stop_ save_ save_HMG-ACPI_(15N_13C) _Saveframe_category sample _Sample_type solution _Details '1mM HMG-ACPI in 25mM NaPi, 50mM NaCl, pH=6.8' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HMG_ACPI 1 mM '[U-13C] and [U-N15]' D2O 0.15 mM 'natural abundance' DSS 5 % 'natural abundance' NaCL 50 mM 'natural abundance' NaPi 25 mM 'natural abundance' H2O 95 % 'natural abundance' stop_ save_ save_holo-ACPI_(15N_13C) _Saveframe_category sample _Sample_type solution _Details '1mM in 50mM Arg/Glu pH=6.8' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HMG_ACPI 1 mM '[U-15N] and (13C)' D2O 5 % 'natural abundance' DSS 0.15 mM 'natural abundance' Glutamate 50 mM 'natural abundance' Arginine 50 mM 'natural abundance' H2O 95 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version '2.1 and 3.0' loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ save_spectrometer_5 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 950 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $holo-ACPI_15N save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $holo-ACPI_(15N_13C) save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $holo-ACPI_(15N_13C) save_ save_3D_HNCACO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _Sample_label $holo-ACPI_(15N_13C) save_ save_3D_H(CCO)NH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH-TOCSY' _Sample_label $holo-ACPI_(15N_13C) save_ save_3D_(H)C(CCO)NH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)C(CCO)NH-TOCSY' _Sample_label $holo-ACPI_(15N_13C) save_ save_3D_1H-13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $holo-ACPI_13C save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $holo-ACPI_15N save_ save_(H)CB(CGCC-_TOCSY)Har_9 _Saveframe_category NMR_applied_experiment _Experiment_name '(H)CB(CGCC- TOCSY)Har' _Sample_label $holo-ACPI_(15N_13C) save_ save_F1-13C/15N-filtered,_F3-13C-seperated_NOESY-HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name 'F1-13C/15N-filtered, F3-13C-seperated NOESY-HSQC' _Sample_label $HMG-ACPI_(15N_13C) save_ save_2D_F1/F2-13C/15N_double-filtered_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D F1/F2-13C/15N double-filtered NOESY' _Sample_label $HMG-ACPI_(15N_13C) save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 . pH pressure 1 . atm temperature 291 . 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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 DSS P 31 'methyl protons' ppm 0.00 na indirect . . . 0.404808636 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCACB' '3D HNCO' '3D HNCACO' '3D H(CCO)NH-TOCSY' '3D (H)C(CCO)NH-TOCSY' '2D F1/F2-13C/15N double-filtered NOESY' stop_ loop_ _Sample_label $holo-ACPI_(15N_13C) $HMG-ACPI_(15N_13C) stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name HMG_ACPI _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 1936 1 SER HA H 4.455 0.020 1 2 1936 1 SER HB2 H 3.914 0.020 1 3 1936 1 SER HB3 H 3.914 0.020 1 4 1936 1 SER CA C 58.757 0.400 1 5 1936 1 SER CB C 63.898 0.400 1 6 1937 2 GLY H H 8.459 0.020 1 7 1937 2 GLY HA2 H 3.953 0.020 1 8 1937 2 GLY HA3 H 3.953 0.020 1 9 1937 2 GLY C C 174.982 0.400 1 10 1937 2 GLY CA C 45.283 0.400 1 11 1937 2 GLY N N 110.642 0.400 1 12 1938 3 LEU H H 8.117 0.020 1 13 1938 3 LEU HA H 4.353 0.020 1 14 1938 3 LEU HB2 H 1.530 0.020 2 15 1938 3 LEU HB3 H 1.590 0.020 2 16 1938 3 LEU HG H 1.540 0.020 1 17 1938 3 LEU HD1 H 0.876 0.020 2 18 1938 3 LEU HD2 H 0.829 0.020 2 19 1938 3 LEU C C 173.848 0.400 1 20 1938 3 LEU CA C 55.110 0.400 1 21 1938 3 LEU CB C 42.428 0.400 1 22 1938 3 LEU CG C 27.011 0.400 1 23 1938 3 LEU CD1 C 24.925 0.400 1 24 1938 3 LEU CD2 C 23.509 0.400 1 25 1938 3 LEU N N 121.534 0.400 1 26 1939 4 VAL H H 8.179 0.020 1 27 1939 4 VAL HA H 4.383 0.020 1 28 1939 4 VAL HB H 2.043 0.020 1 29 1939 4 VAL C C 177.226 0.400 1 30 1939 4 VAL CA C 59.841 0.400 1 31 1939 4 VAL CB C 32.682 0.400 1 32 1939 4 VAL N N 122.886 0.400 1 33 1940 5 PRO HA H 4.395 0.020 1 34 1940 5 PRO CA C 63.167 0.400 1 35 1940 5 PRO CB C 32.157 0.400 1 36 1940 5 PRO CG C 27.491 0.400 1 37 1940 5 PRO CD C 51.097 0.400 1 38 1941 6 ARG H H 8.555 0.020 1 39 1941 6 ARG HA H 4.306 0.020 1 40 1941 6 ARG HB2 H 1.776 0.020 2 41 1941 6 ARG HB3 H 1.854 0.020 2 42 1941 6 ARG HG2 H 1.651 0.020 2 43 1941 6 ARG HG3 H 1.702 0.020 2 44 1941 6 ARG HD2 H 3.190 0.020 1 45 1941 6 ARG HD3 H 3.190 0.020 1 46 1941 6 ARG C C 176.928 0.400 1 47 1941 6 ARG CA C 56.396 0.400 1 48 1941 6 ARG CB C 30.929 0.400 1 49 1941 6 ARG CG C 27.137 0.400 1 50 1941 6 ARG CD C 43.359 0.400 1 51 1941 6 ARG N N 122.165 0.400 1 52 1942 7 GLY H H 8.538 0.020 1 53 1942 7 GLY HA2 H 3.952 0.020 2 54 1942 7 GLY HA3 H 3.984 0.020 2 55 1942 7 GLY C C 177.093 0.400 1 56 1942 7 GLY CA C 45.280 0.400 1 57 1942 7 GLY N N 110.425 0.400 1 58 1943 8 SER H H 8.299 0.020 1 59 1943 8 SER HA H 4.460 0.020 1 60 1943 8 SER HB2 H 3.833 0.020 2 61 1943 8 SER HB3 H 3.888 0.020 2 62 1943 8 SER C C 174.146 0.400 1 63 1943 8 SER CA C 58.581 0.400 1 64 1943 8 SER CB C 63.870 0.400 1 65 1943 8 SER N N 115.661 0.400 1 66 1945 10 MET H H 8.330 0.020 1 67 1945 10 MET HB2 H 1.951 0.020 2 68 1945 10 MET HB3 H 2.052 0.020 2 69 1945 10 MET HG2 H 2.448 0.020 1 70 1945 10 MET HG3 H 2.448 0.020 1 71 1945 10 MET CA C 55.391 0.400 1 72 1945 10 MET CB C 32.972 0.400 1 73 1945 10 MET CG C 31.960 0.400 1 74 1945 10 MET N N 121.397 0.400 1 75 1946 11 THR H H 8.263 0.020 1 76 1946 11 THR CA C 59.909 0.400 1 77 1946 11 THR CB C 69.686 0.400 1 78 1946 11 THR N N 118.010 0.400 1 79 1947 12 PRO HA H 4.402 0.020 1 80 1947 12 PRO HB2 H 1.881 0.020 2 81 1947 12 PRO HB3 H 2.285 0.020 2 82 1947 12 PRO HG2 H 1.969 0.020 2 83 1947 12 PRO HG3 H 2.028 0.020 2 84 1947 12 PRO HD2 H 3.712 0.020 2 85 1947 12 PRO HD3 H 3.856 0.020 2 86 1947 12 PRO CA C 63.323 0.400 1 87 1947 12 PRO CB C 32.165 0.400 1 88 1947 12 PRO CG C 27.531 0.400 1 89 1947 12 PRO CD C 51.108 0.400 1 90 1948 13 GLN H H 8.543 0.020 1 91 1948 13 GLN HA H 4.346 0.020 1 92 1948 13 GLN HB2 H 1.976 0.020 2 93 1948 13 GLN HB3 H 2.095 0.020 2 94 1948 13 GLN HG2 H 2.362 0.020 1 95 1948 13 GLN HG3 H 2.362 0.020 1 96 1948 13 GLN HE21 H 7.593 0.020 2 97 1948 13 GLN HE22 H 6.912 0.020 2 98 1948 13 GLN C C 176.772 0.400 1 99 1948 13 GLN CA C 55.769 0.400 1 100 1948 13 GLN CB C 29.558 0.400 1 101 1948 13 GLN CG C 33.880 0.400 1 102 1948 13 GLN N N 121.116 0.400 1 103 1948 13 GLN NE2 N 113.024 0.400 1 104 1949 14 VAL H H 8.255 0.020 1 105 1949 14 VAL HA H 4.115 0.020 1 106 1949 14 VAL HB H 2.081 0.020 1 107 1949 14 VAL HG1 H 0.927 0.020 1 108 1949 14 VAL HG2 H 0.927 0.020 1 109 1949 14 VAL C C 176.092 0.400 1 110 1949 14 VAL CA C 62.478 0.400 1 111 1949 14 VAL CB C 32.788 0.400 1 112 1949 14 VAL CG1 C 20.750 0.400 1 113 1949 14 VAL N N 121.025 0.400 1 114 1950 15 ASN H H 8.573 0.020 1 115 1950 15 ASN HA H 4.726 0.020 1 116 1950 15 ASN HB2 H 2.778 0.020 2 117 1950 15 ASN HB3 H 2.843 0.020 2 118 1950 15 ASN HD21 H 7.659 0.020 2 119 1950 15 ASN HD22 H 6.957 0.020 2 120 1950 15 ASN C C 175.784 0.400 1 121 1950 15 ASN CA C 53.420 0.400 1 122 1950 15 ASN CB C 39.024 0.400 1 123 1950 15 ASN N N 121.836 0.400 1 124 1950 15 ASN ND2 N 113.024 0.400 1 125 1951 16 GLN H H 8.379 0.020 1 126 1951 16 GLN HA H 4.349 0.020 1 127 1951 16 GLN HB2 H 1.976 0.020 2 128 1951 16 GLN HB3 H 2.095 0.020 2 129 1951 16 GLN HG2 H 2.353 0.020 1 130 1951 16 GLN HG3 H 2.353 0.020 1 131 1951 16 GLN HE21 H 7.593 0.020 1 132 1951 16 GLN C C 174.997 0.400 1 133 1951 16 GLN CA C 55.977 0.400 1 134 1951 16 GLN CB C 29.765 0.400 1 135 1951 16 GLN CG C 33.852 0.400 1 136 1951 16 GLN N N 120.881 0.400 1 137 1951 16 GLN NE2 N 112.594 0.400 1 138 1952 17 VAL H H 8.279 0.020 1 139 1952 17 VAL HA H 4.027 0.020 1 140 1952 17 VAL HB H 2.031 0.020 1 141 1952 17 VAL HG1 H 0.894 0.020 1 142 1952 17 VAL HG2 H 0.894 0.020 1 143 1952 17 VAL C C 175.804 0.400 1 144 1952 17 VAL CA C 62.594 0.400 1 145 1952 17 VAL CB C 32.581 0.400 1 146 1952 17 VAL CG1 C 21.025 0.400 1 147 1952 17 VAL N N 121.636 0.400 1 148 1953 18 ASN H H 8.525 0.020 1 149 1953 18 ASN HA H 4.811 0.020 1 150 1953 18 ASN HB2 H 2.782 0.020 2 151 1953 18 ASN HB3 H 2.925 0.020 2 152 1953 18 ASN HD21 H 7.727 0.020 2 153 1953 18 ASN HD22 H 7.010 0.020 2 154 1953 18 ASN C C 175.249 0.400 1 155 1953 18 ASN CA C 52.473 0.400 1 156 1953 18 ASN CB C 39.377 0.400 1 157 1953 18 ASN N N 123.702 0.400 1 158 1953 18 ASN ND2 N 113.124 0.400 1 159 1954 19 LEU H H 8.723 0.020 1 160 1954 19 LEU HA H 3.901 0.020 1 161 1954 19 LEU HB2 H 1.590 0.020 2 162 1954 19 LEU HB3 H 1.736 0.020 2 163 1954 19 LEU HG H 1.545 0.020 1 164 1954 19 LEU HD1 H 0.867 0.020 2 165 1954 19 LEU HD2 H 0.847 0.020 2 166 1954 19 LEU C C 175.478 0.400 1 167 1954 19 LEU CA C 58.727 0.400 1 168 1954 19 LEU CB C 42.089 0.400 1 169 1954 19 LEU CG C 27.351 0.400 1 170 1954 19 LEU CD1 C 24.921 0.400 1 171 1954 19 LEU CD2 C 24.206 0.400 1 172 1954 19 LEU N N 125.387 0.400 1 173 1955 20 SER H H 8.397 0.020 1 174 1955 20 SER HA H 4.069 0.020 1 175 1955 20 SER C C 177.914 0.400 1 176 1955 20 SER CA C 62.014 0.400 1 177 1955 20 SER CB C 62.602 0.400 1 178 1955 20 SER N N 113.036 0.400 1 179 1956 21 GLU H H 7.705 0.020 1 180 1956 21 GLU HA H 4.173 0.020 1 181 1956 21 GLU HB2 H 2.181 0.020 1 182 1956 21 GLU HB3 H 2.181 0.020 1 183 1956 21 GLU HG2 H 2.303 0.020 2 184 1956 21 GLU HG3 H 2.360 0.020 2 185 1956 21 GLU C C 176.810 0.400 1 186 1956 21 GLU CA C 58.923 0.400 1 187 1956 21 GLU CB C 29.858 0.400 1 188 1956 21 GLU CG C 36.762 0.400 1 189 1956 21 GLU N N 122.582 0.400 1 190 1957 22 ILE H H 7.782 0.020 1 191 1957 22 ILE HA H 4.028 0.020 1 192 1957 22 ILE HB H 1.773 0.020 1 193 1957 22 ILE HG12 H 0.837 0.020 2 194 1957 22 ILE HG13 H 1.704 0.020 2 195 1957 22 ILE HG2 H 0.769 0.020 1 196 1957 22 ILE HD1 H 0.585 0.020 1 197 1957 22 ILE C C 178.331 0.400 1 198 1957 22 ILE CA C 64.520 0.400 1 199 1957 22 ILE CB C 39.081 0.400 1 200 1957 22 ILE CG1 C 28.388 0.400 1 201 1957 22 ILE CG2 C 17.251 0.400 1 202 1957 22 ILE CD1 C 13.996 0.400 1 203 1957 22 ILE N N 120.922 0.400 1 204 1958 23 LYS H H 8.510 0.020 1 205 1958 23 LYS HA H 3.937 0.020 1 206 1958 23 LYS HB2 H 1.803 0.020 2 207 1958 23 LYS HB3 H 1.948 0.020 2 208 1958 23 LYS HG2 H 1.485 0.020 2 209 1958 23 LYS HG3 H 1.540 0.020 2 210 1958 23 LYS HD2 H 1.636 0.020 2 211 1958 23 LYS HD3 H 1.684 0.020 2 212 1958 23 LYS HE2 H 2.884 0.020 1 213 1958 23 LYS HE3 H 2.884 0.020 1 214 1958 23 LYS C C 177.719 0.400 1 215 1958 23 LYS CA C 61.046 0.400 1 216 1958 23 LYS CB C 32.084 0.400 1 217 1958 23 LYS CG C 25.134 0.400 1 218 1958 23 LYS CD C 29.538 0.400 1 219 1958 23 LYS CE C 41.322 0.400 1 220 1958 23 LYS N N 117.721 0.400 1 221 1959 24 GLN H H 7.607 0.020 1 222 1959 24 GLN HA H 4.080 0.020 1 223 1959 24 GLN HB2 H 2.228 0.020 1 224 1959 24 GLN HB3 H 2.228 0.020 1 225 1959 24 GLN HG2 H 2.488 0.020 1 226 1959 24 GLN HG3 H 2.488 0.020 1 227 1959 24 GLN HE21 H 7.517 0.020 2 228 1959 24 GLN HE22 H 7.077 0.020 2 229 1959 24 GLN C C 177.815 0.400 1 230 1959 24 GLN CA C 58.825 0.400 1 231 1959 24 GLN CB C 28.392 0.400 1 232 1959 24 GLN CG C 33.685 0.400 1 233 1959 24 GLN N N 116.834 0.400 1 234 1959 24 GLN NE2 N 112.789 0.400 1 235 1960 25 VAL H H 8.092 0.020 1 236 1960 25 VAL HA H 3.701 0.020 1 237 1960 25 VAL HB H 2.454 0.020 1 238 1960 25 VAL HG1 H 0.948 0.020 2 239 1960 25 VAL HG2 H 1.079 0.020 2 240 1960 25 VAL C C 178.592 0.400 1 241 1960 25 VAL CA C 66.967 0.400 1 242 1960 25 VAL CB C 31.799 0.400 1 243 1960 25 VAL CG1 C 21.220 0.400 1 244 1960 25 VAL CG2 C 23.500 0.400 1 245 1960 25 VAL N N 122.506 0.400 1 246 1961 26 LEU H H 8.778 0.020 1 247 1961 26 LEU HA H 4.311 0.020 1 248 1961 26 LEU HB2 H 1.651 0.020 2 249 1961 26 LEU HB3 H 2.153 0.020 2 250 1961 26 LEU HG H 0.832 0.020 1 251 1961 26 LEU HD1 H 0.917 0.020 1 252 1961 26 LEU HD2 H 0.917 0.020 1 253 1961 26 LEU C C 179.101 0.400 1 254 1961 26 LEU CA C 58.050 0.400 1 255 1961 26 LEU CB C 42.840 0.400 1 256 1961 26 LEU CG C 26.739 0.400 1 257 1961 26 LEU CD1 C 22.552 0.400 1 258 1961 26 LEU N N 118.615 0.400 1 259 1962 27 LYS H H 8.581 0.020 1 260 1962 27 LYS HA H 3.759 0.020 1 261 1962 27 LYS HB2 H 2.014 0.020 2 262 1962 27 LYS HB3 H 2.069 0.020 2 263 1962 27 LYS HG2 H 1.254 0.020 2 264 1962 27 LYS HG3 H 1.485 0.020 2 265 1962 27 LYS HD2 H 1.729 0.020 2 266 1962 27 LYS HD3 H 1.918 0.020 2 267 1962 27 LYS HE2 H 2.998 0.020 1 268 1962 27 LYS HE3 H 2.998 0.020 1 269 1962 27 LYS C C 178.806 0.400 1 270 1962 27 LYS CA C 60.719 0.400 1 271 1962 27 LYS CB C 32.801 0.400 1 272 1962 27 LYS CG C 25.546 0.400 1 273 1962 27 LYS CD C 29.770 0.400 1 274 1962 27 LYS CE C 42.193 0.400 1 275 1962 27 LYS N N 119.175 0.400 1 276 1963 28 GLN H H 7.916 0.020 1 277 1963 28 GLN HA H 3.912 0.020 1 278 1963 28 GLN HB2 H 2.209 0.020 2 279 1963 28 GLN HB3 H 2.275 0.020 2 280 1963 28 GLN HG2 H 2.393 0.020 2 281 1963 28 GLN HG3 H 2.576 0.020 2 282 1963 28 GLN HE21 H 7.698 0.020 2 283 1963 28 GLN HE22 H 6.796 0.020 2 284 1963 28 GLN C C 177.728 0.400 1 285 1963 28 GLN CA C 59.311 0.400 1 286 1963 28 GLN CB C 28.197 0.400 1 287 1963 28 GLN CG C 33.881 0.400 1 288 1963 28 GLN N N 118.020 0.400 1 289 1963 28 GLN NE2 N 111.645 0.400 1 290 1964 29 GLN H H 8.317 0.020 1 291 1964 29 GLN HA H 3.923 0.020 1 292 1964 29 GLN HB2 H 2.027 0.020 2 293 1964 29 GLN HB3 H 2.628 0.020 2 294 1964 29 GLN HG2 H 2.379 0.020 2 295 1964 29 GLN HG3 H 2.910 0.020 2 296 1964 29 GLN HE21 H 5.338 0.020 2 297 1964 29 GLN HE22 H 7.047 0.020 2 298 1964 29 GLN C C 179.134 0.400 1 299 1964 29 GLN CA C 58.405 0.400 1 300 1964 29 GLN CB C 29.745 0.400 1 301 1964 29 GLN CG C 33.308 0.400 1 302 1964 29 GLN N N 118.543 0.400 1 303 1964 29 GLN NE2 N 104.025 0.400 1 304 1965 30 LEU H H 8.622 0.020 1 305 1965 30 LEU HA H 2.899 0.020 1 306 1965 30 LEU HB2 H 0.753 0.020 2 307 1965 30 LEU HB3 H 1.458 0.020 2 308 1965 30 LEU HG H 0.638 0.020 1 309 1965 30 LEU HD1 H -0.177 0.020 1 310 1965 30 LEU HD2 H -0.177 0.020 1 311 1965 30 LEU C C 179.842 0.400 1 312 1965 30 LEU CA C 56.989 0.400 1 313 1965 30 LEU CB C 40.463 0.400 1 314 1965 30 LEU CG C 26.270 0.400 1 315 1965 30 LEU CD1 C 21.540 0.400 1 316 1965 30 LEU N N 123.280 0.400 1 317 1966 31 ALA H H 8.113 0.020 1 318 1966 31 ALA HA H 3.608 0.020 1 319 1966 31 ALA HB H 1.332 0.020 1 320 1966 31 ALA C C 177.461 0.400 1 321 1966 31 ALA CA C 55.361 0.400 1 322 1966 31 ALA CB C 17.377 0.400 1 323 1966 31 ALA N N 120.044 0.400 1 324 1967 32 GLU H H 7.556 0.020 1 325 1967 32 GLU HA H 3.896 0.020 1 326 1967 32 GLU HB2 H 1.926 0.020 2 327 1967 32 GLU HB3 H 2.020 0.020 2 328 1967 32 GLU HG2 H 2.151 0.020 2 329 1967 32 GLU HG3 H 2.402 0.020 2 330 1967 32 GLU C C 179.523 0.400 1 331 1967 32 GLU CA C 59.024 0.400 1 332 1967 32 GLU CB C 29.378 0.400 1 333 1967 32 GLU CG C 36.484 0.400 1 334 1967 32 GLU N N 115.700 0.400 1 335 1968 33 ALA H H 7.933 0.020 1 336 1968 33 ALA HA H 3.855 0.020 1 337 1968 33 ALA HB H 1.059 0.020 1 338 1968 33 ALA C C 179.965 0.400 1 339 1968 33 ALA CA C 54.130 0.400 1 340 1968 33 ALA CB C 17.129 0.400 1 341 1968 33 ALA N N 122.388 0.400 1 342 1969 34 LEU H H 7.655 0.020 1 343 1969 34 LEU HA H 4.244 0.020 1 344 1969 34 LEU HB2 H 1.518 0.020 2 345 1969 34 LEU HB3 H 1.557 0.020 2 346 1969 34 LEU HG H 0.581 0.020 1 347 1969 34 LEU HD1 H 0.576 0.020 1 348 1969 34 LEU HD2 H 0.576 0.020 1 349 1969 34 LEU C C 178.559 0.400 1 350 1969 34 LEU CA C 53.829 0.400 1 351 1969 34 LEU CB C 42.057 0.400 1 352 1969 34 LEU CG C 26.090 0.400 1 353 1969 34 LEU CD1 C 22.102 0.400 1 354 1969 34 LEU N N 113.527 0.400 1 355 1970 35 TYR H H 7.607 0.020 1 356 1970 35 TYR HA H 4.052 0.020 1 357 1970 35 TYR HB2 H 3.120 0.020 1 358 1970 35 TYR HB3 H 3.120 0.020 1 359 1970 35 TYR HD1 H 6.982 0.020 1 360 1970 35 TYR HD2 H 6.982 0.020 1 361 1970 35 TYR HE1 H 6.743 0.020 1 362 1970 35 TYR HE2 H 6.743 0.020 1 363 1970 35 TYR C C 176.743 0.400 1 364 1970 35 TYR CA C 58.609 0.400 1 365 1970 35 TYR CB C 35.118 0.400 1 366 1970 35 TYR CD1 C 133.235 0.400 1 367 1970 35 TYR CD2 C 133.235 0.400 1 368 1970 35 TYR CE1 C 117.926 0.400 1 369 1970 35 TYR CE2 C 117.926 0.400 1 370 1970 35 TYR N N 119.003 0.400 1 371 1971 36 THR H H 8.436 0.020 1 372 1971 36 THR HA H 4.786 0.020 1 373 1971 36 THR HB H 3.797 0.020 1 374 1971 36 THR HG2 H 1.105 0.020 1 375 1971 36 THR C C 175.068 0.400 1 376 1971 36 THR CA C 59.258 0.400 1 377 1971 36 THR CB C 71.380 0.400 1 378 1971 36 THR CG2 C 19.520 0.400 1 379 1971 36 THR N N 113.756 0.400 1 380 1972 37 GLU H H 8.154 0.020 1 381 1972 37 GLU HA H 4.474 0.020 1 382 1972 37 GLU HB2 H 1.859 0.020 2 383 1972 37 GLU HB3 H 2.205 0.020 2 384 1972 37 GLU HG2 H 2.304 0.020 2 385 1972 37 GLU HG3 H 2.336 0.020 2 386 1972 37 GLU C C 172.733 0.400 1 387 1972 37 GLU CA C 55.430 0.400 1 388 1972 37 GLU CB C 31.334 0.400 1 389 1972 37 GLU CG C 36.360 0.400 1 390 1972 37 GLU N N 121.133 0.400 1 391 1973 38 GLU H H 9.200 0.020 1 392 1973 38 GLU HA H 3.675 0.020 1 393 1973 38 GLU HB2 H 2.021 0.020 1 394 1973 38 GLU HB3 H 2.021 0.020 1 395 1973 38 GLU HG2 H 2.169 0.020 2 396 1973 38 GLU HG3 H 2.273 0.020 2 397 1973 38 GLU C C 178.217 0.400 1 398 1973 38 GLU CA C 60.432 0.400 1 399 1973 38 GLU CB C 29.668 0.400 1 400 1973 38 GLU CG C 36.859 0.400 1 401 1973 38 GLU N N 123.404 0.400 1 402 1974 39 SER H H 8.239 0.020 1 403 1974 39 SER HA H 4.126 0.020 1 404 1974 39 SER HB2 H 3.875 0.020 2 405 1974 39 SER HB3 H 3.991 0.020 2 406 1974 39 SER C C 177.933 0.400 1 407 1974 39 SER CA C 60.361 0.400 1 408 1974 39 SER CB C 62.433 0.400 1 409 1974 39 SER N N 111.727 0.400 1 410 1975 40 GLU H H 7.691 0.020 1 411 1975 40 GLU HA H 4.341 0.020 1 412 1975 40 GLU HB2 H 2.023 0.020 2 413 1975 40 GLU HB3 H 2.156 0.020 2 414 1975 40 GLU HG2 H 2.353 0.020 1 415 1975 40 GLU HG3 H 2.353 0.020 1 416 1975 40 GLU C C 175.627 0.400 1 417 1975 40 GLU CA C 55.677 0.400 1 418 1975 40 GLU CB C 29.674 0.400 1 419 1975 40 GLU CG C 36.333 0.400 1 420 1975 40 GLU N N 119.305 0.400 1 421 1976 41 ILE H H 7.454 0.020 1 422 1976 41 ILE HA H 4.089 0.020 1 423 1976 41 ILE HB H 2.072 0.020 1 424 1976 41 ILE HG12 H 1.288 0.020 2 425 1976 41 ILE HG13 H 1.391 0.020 2 426 1976 41 ILE HG2 H 0.859 0.020 1 427 1976 41 ILE HD1 H 0.600 0.020 1 428 1976 41 ILE C C 176.013 0.400 1 429 1976 41 ILE CA C 59.399 0.400 1 430 1976 41 ILE CB C 37.245 0.400 1 431 1976 41 ILE CG1 C 26.491 0.400 1 432 1976 41 ILE CG2 C 18.460 0.400 1 433 1976 41 ILE CD1 C 11.628 0.400 1 434 1976 41 ILE N N 120.389 0.400 1 435 1977 42 ALA H H 7.650 0.020 1 436 1977 42 ALA HA H 4.654 0.020 1 437 1977 42 ALA HB H 1.519 0.020 1 438 1977 42 ALA C C 174.134 0.400 1 439 1977 42 ALA CA C 51.178 0.400 1 440 1977 42 ALA CB C 20.301 0.400 1 441 1977 42 ALA N N 129.878 0.400 1 442 1978 43 GLU H H 9.053 0.020 1 443 1978 43 GLU HA H 4.160 0.020 1 444 1978 43 GLU HB2 H 2.014 0.020 2 445 1978 43 GLU HB3 H 2.133 0.020 2 446 1978 43 GLU HG2 H 2.229 0.020 2 447 1978 43 GLU HG3 H 2.380 0.020 2 448 1978 43 GLU C C 179.349 0.400 1 449 1978 43 GLU CA C 58.294 0.400 1 450 1978 43 GLU CB C 29.219 0.400 1 451 1978 43 GLU CG C 35.968 0.400 1 452 1978 43 GLU N N 119.980 0.400 1 453 1979 44 ASP H H 8.324 0.020 1 454 1979 44 ASP HA H 4.743 0.020 1 455 1979 44 ASP HB2 H 2.471 0.020 2 456 1979 44 ASP HB3 H 3.035 0.020 2 457 1979 44 ASP C C 173.675 0.400 1 458 1979 44 ASP CA C 51.888 0.400 1 459 1979 44 ASP CB C 40.780 0.400 1 460 1979 44 ASP N N 113.676 0.400 1 461 1980 45 GLN H H 6.922 0.020 1 462 1980 45 GLN HA H 4.430 0.020 1 463 1980 45 GLN HB2 H 1.882 0.020 2 464 1980 45 GLN HB3 H 2.077 0.020 2 465 1980 45 GLN HG2 H 2.392 0.020 2 466 1980 45 GLN HG3 H 2.466 0.020 2 467 1980 45 GLN HE21 H 7.487 0.020 2 468 1980 45 GLN HE22 H 6.902 0.020 2 469 1980 45 GLN C C 175.495 0.400 1 470 1980 45 GLN CA C 54.452 0.400 1 471 1980 45 GLN CB C 31.105 0.400 1 472 1980 45 GLN CG C 34.172 0.400 1 473 1980 45 GLN N N 119.043 0.400 1 474 1980 45 GLN NE2 N 112.623 0.400 1 475 1981 46 LYS H H 9.074 0.020 1 476 1981 46 LYS HA H 4.536 0.020 1 477 1981 46 LYS HB2 H 1.781 0.020 2 478 1981 46 LYS HB3 H 1.999 0.020 2 479 1981 46 LYS HG2 H 1.211 0.020 2 480 1981 46 LYS HG3 H 1.608 0.020 2 481 1981 46 LYS HD2 H 1.666 0.020 1 482 1981 46 LYS HD3 H 1.666 0.020 1 483 1981 46 LYS HE2 H 2.961 0.020 1 484 1981 46 LYS HE3 H 2.961 0.020 1 485 1981 46 LYS C C 175.050 0.400 1 486 1981 46 LYS CA C 55.771 0.400 1 487 1981 46 LYS CB C 32.240 0.400 1 488 1981 46 LYS CG C 25.953 0.400 1 489 1981 46 LYS CD C 29.290 0.400 1 490 1981 46 LYS CE C 42.200 0.400 1 491 1981 46 LYS N N 123.409 0.400 1 492 1982 47 PHE H H 8.355 0.020 1 493 1982 47 PHE HA H 4.489 0.020 1 494 1982 47 PHE HB2 H 3.059 0.020 2 495 1982 47 PHE HB3 H 3.389 0.020 2 496 1982 47 PHE HD1 H 7.301 0.020 1 497 1982 47 PHE HD2 H 7.301 0.020 1 498 1982 47 PHE HE1 H 7.614 0.020 1 499 1982 47 PHE HE2 H 7.614 0.020 1 500 1982 47 PHE HZ H 7.117 0.020 1 501 1982 47 PHE C C 179.757 0.400 1 502 1982 47 PHE CA C 59.423 0.400 1 503 1982 47 PHE CB C 38.092 0.400 1 504 1982 47 PHE CE1 C 132.318 0.400 1 505 1982 47 PHE CE2 C 132.318 0.400 1 506 1982 47 PHE CZ C 129.726 0.400 1 507 1982 47 PHE N N 122.353 0.400 1 508 1983 48 VAL H H 9.059 0.020 1 509 1983 48 VAL HA H 4.322 0.020 1 510 1983 48 VAL HB H 2.243 0.020 1 511 1983 48 VAL HG1 H 1.125 0.020 1 512 1983 48 VAL HG2 H 1.125 0.020 1 513 1983 48 VAL C C 179.926 0.400 1 514 1983 48 VAL CA C 65.214 0.400 1 515 1983 48 VAL CG1 C 20.788 0.400 1 516 1983 48 VAL N N 115.207 0.400 1 517 1984 49 ASP H H 7.225 0.020 1 518 1984 49 ASP HA H 4.616 0.020 1 519 1984 49 ASP HB2 H 2.868 0.020 2 520 1984 49 ASP HB3 H 2.942 0.020 2 521 1984 49 ASP C C 178.959 0.400 1 522 1984 49 ASP CA C 56.767 0.400 1 523 1984 49 ASP CB C 40.223 0.400 1 524 1984 49 ASP N N 122.860 0.400 1 525 1985 50 LEU H H 7.684 0.020 1 526 1985 50 LEU HA H 4.355 0.020 1 527 1985 50 LEU HB2 H 1.589 0.020 2 528 1985 50 LEU HB3 H 2.065 0.020 2 529 1985 50 LEU HG H 1.038 0.020 1 530 1985 50 LEU HD1 H 1.021 0.020 1 531 1985 50 LEU HD2 H 1.021 0.020 1 532 1985 50 LEU C C 177.024 0.400 1 533 1985 50 LEU CA C 55.256 0.400 1 534 1985 50 LEU CB C 42.998 0.400 1 535 1985 50 LEU CG C 27.060 0.400 1 536 1985 50 LEU CD1 C 23.578 0.400 1 537 1985 50 LEU CD2 C 23.590 0.400 1 538 1985 50 LEU N N 119.082 0.400 1 539 1986 51 GLY H H 7.440 0.020 1 540 1986 51 GLY HA2 H 3.690 0.020 2 541 1986 51 GLY HA3 H 1.453 0.020 2 542 1986 51 GLY C C 176.216 0.400 1 543 1986 51 GLY CA C 44.577 0.400 1 544 1986 51 GLY N N 102.949 0.400 1 545 1987 52 LEU H H 7.859 0.020 1 546 1987 52 LEU HA H 3.973 0.020 1 547 1987 52 LEU HB2 H 1.044 0.020 2 548 1987 52 LEU HB3 H 1.711 0.020 2 549 1987 52 LEU HG H 0.866 0.020 1 550 1987 52 LEU HD1 H 0.692 0.020 1 551 1987 52 LEU HD2 H 0.692 0.020 1 552 1987 52 LEU C C 174.733 0.400 1 553 1987 52 LEU CA C 56.798 0.400 1 554 1987 52 LEU CB C 43.087 0.400 1 555 1987 52 LEU CG C 27.068 0.400 1 556 1987 52 LEU CD1 C 25.425 0.400 1 557 1987 52 LEU CD2 C 25.426 0.400 1 558 1987 52 LEU N N 123.186 0.400 1 559 1988 53 ASP H H 7.605 0.020 1 560 1988 53 ASP HA H 4.989 0.020 1 561 1988 53 ASP HB2 H 2.715 0.020 2 562 1988 53 ASP HB3 H 3.250 0.020 2 563 1988 53 ASP C C 174.684 0.400 1 564 1988 53 ASP CA C 52.417 0.400 1 565 1988 53 ASP CB C 42.690 0.400 1 566 1988 53 ASP N N 128.699 0.400 1 567 1989 54 SRA H1 H 8.977 0.020 1 568 1989 54 SRA HA H 4.378 0.020 1 569 1989 54 SRA HB2 H 4.199 0.020 1 570 1989 54 SRA HB3 H 4.235 0.020 1 571 1989 54 SRA C C 176.928 0.400 1 572 1989 54 SRA CA C 60.151 0.400 1 573 1989 54 SRA CB C 66.350 0.400 1 574 1989 54 SRA N N 113.458 0.400 1 575 1990 55 ILE H H 7.956 0.020 1 576 1990 55 ILE HA H 3.887 0.020 1 577 1990 55 ILE HB H 2.171 0.020 1 578 1990 55 ILE HG12 H 1.232 0.020 2 579 1990 55 ILE HG13 H 1.660 0.020 2 580 1990 55 ILE HG2 H 0.964 0.020 1 581 1990 55 ILE HD1 H 0.919 0.020 1 582 1990 55 ILE C C 175.653 0.400 1 583 1990 55 ILE CA C 64.578 0.400 1 584 1990 55 ILE CB C 37.598 0.400 1 585 1990 55 ILE CG1 C 28.793 0.400 1 586 1990 55 ILE CG2 C 17.374 0.400 1 587 1990 55 ILE CD1 C 12.616 0.400 1 588 1990 55 ILE N N 124.062 0.400 1 589 1991 56 VAL H H 8.805 0.020 1 590 1991 56 VAL HA H 3.828 0.020 1 591 1991 56 VAL HB H 1.988 0.020 1 592 1991 56 VAL HG1 H 1.189 0.020 2 593 1991 56 VAL HG2 H 0.891 0.020 2 594 1991 56 VAL C C 178.817 0.400 1 595 1991 56 VAL CA C 66.080 0.400 1 596 1991 56 VAL CB C 31.797 0.400 1 597 1991 56 VAL CG1 C 23.531 0.400 1 598 1991 56 VAL CG2 C 22.180 0.400 1 599 1991 56 VAL N N 123.068 0.400 1 600 1992 57 GLY H H 8.767 0.020 1 601 1992 57 GLY HA2 H 3.824 0.020 2 602 1992 57 GLY HA3 H 4.026 0.020 2 603 1992 57 GLY C C 178.968 0.400 1 604 1992 57 GLY CA C 48.021 0.400 1 605 1992 57 GLY N N 107.482 0.400 1 606 1993 58 VAL H H 7.733 0.020 1 607 1993 58 VAL HA H 3.704 0.020 1 608 1993 58 VAL HB H 2.319 0.020 1 609 1993 58 VAL HG1 H 1.027 0.020 2 610 1993 58 VAL HG2 H 1.164 0.020 2 611 1993 58 VAL C C 176.449 0.400 1 612 1993 58 VAL CA C 67.480 0.400 1 613 1993 58 VAL CB C 31.813 0.400 1 614 1993 58 VAL CG1 C 21.293 0.400 1 615 1993 58 VAL CG2 C 23.442 0.400 1 616 1993 58 VAL N N 123.925 0.400 1 617 1994 59 GLU H H 7.665 0.020 1 618 1994 59 GLU HA H 4.134 0.020 1 619 1994 59 GLU HB2 H 2.185 0.020 2 620 1994 59 GLU HB3 H 2.317 0.020 2 621 1994 59 GLU HG2 H 2.315 0.020 2 622 1994 59 GLU HG3 H 2.520 0.020 2 623 1994 59 GLU C C 178.636 0.400 1 624 1994 59 GLU CA C 59.677 0.400 1 625 1994 59 GLU CB C 29.356 0.400 1 626 1994 59 GLU CG C 36.108 0.400 1 627 1994 59 GLU N N 121.665 0.400 1 628 1995 60 TRP H H 9.484 0.020 1 629 1995 60 TRP HA H 4.979 0.020 1 630 1995 60 TRP HB2 H 2.952 0.020 2 631 1995 60 TRP HB3 H 3.260 0.020 2 632 1995 60 TRP HD1 H 7.026 0.020 1 633 1995 60 TRP HE3 H 6.911 0.020 1 634 1995 60 TRP HZ2 H 7.232 0.020 1 635 1995 60 TRP HZ3 H 5.257 0.020 1 636 1995 60 TRP HH2 H 6.420 0.020 1 637 1995 60 TRP C C 179.403 0.400 1 638 1995 60 TRP CA C 57.640 0.400 1 639 1995 60 TRP CB C 28.447 0.400 1 640 1995 60 TRP CD1 C 125.842 0.400 1 641 1995 60 TRP CE3 C 120.022 0.400 1 642 1995 60 TRP CZ2 C 113.509 0.400 1 643 1995 60 TRP CZ3 C 121.060 0.400 1 644 1995 60 TRP CH2 C 124.022 0.400 1 645 1995 60 TRP N N 121.461 0.400 1 646 1996 61 THR H H 8.230 0.020 1 647 1996 61 THR HA H 3.290 0.020 1 648 1996 61 THR HG2 H 0.821 0.020 1 649 1996 61 THR C C 177.991 0.400 1 650 1996 61 THR CA C 68.870 0.400 1 651 1996 61 THR CB C 67.792 0.400 1 652 1996 61 THR CG2 C 21.380 0.400 1 653 1996 61 THR N N 115.207 0.400 1 654 1997 62 THR H H 7.805 0.020 1 655 1997 62 THR HA H 3.983 0.020 1 656 1997 62 THR HG2 H 1.266 0.020 1 657 1997 62 THR C C 175.782 0.400 1 658 1997 62 THR CA C 67.510 0.400 1 659 1997 62 THR CB C 68.416 0.400 1 660 1997 62 THR CG2 C 21.776 0.400 1 661 1997 62 THR N N 117.804 0.400 1 662 1998 63 THR H H 8.122 0.020 1 663 1998 63 THR HA H 3.954 0.020 1 664 1998 63 THR HG2 H 1.224 0.020 1 665 1998 63 THR C C 176.106 0.400 1 666 1998 63 THR CA C 67.290 0.400 1 667 1998 63 THR CB C 68.471 0.400 1 668 1998 63 THR CG2 C 21.974 0.400 1 669 1998 63 THR N N 122.223 0.400 1 670 1999 64 ILE H H 9.302 0.020 1 671 1999 64 ILE HA H 3.366 0.020 1 672 1999 64 ILE HB H 1.641 0.020 1 673 1999 64 ILE HG12 H 1.225 0.020 1 674 1999 64 ILE HG13 H 1.225 0.020 1 675 1999 64 ILE HG2 H 0.754 0.020 1 676 1999 64 ILE HD1 H -0.630 0.020 1 677 1999 64 ILE C C 177.893 0.400 1 678 1999 64 ILE CA C 67.203 0.400 1 679 1999 64 ILE CB C 38.400 0.400 1 680 1999 64 ILE CG1 C 28.616 0.400 1 681 1999 64 ILE CG2 C 17.747 0.400 1 682 1999 64 ILE CD1 C 12.315 0.400 1 683 1999 64 ILE N N 128.592 0.400 1 684 2000 65 ASN H H 8.672 0.020 1 685 2000 65 ASN HA H 4.342 0.020 1 686 2000 65 ASN HB2 H 2.952 0.020 2 687 2000 65 ASN HB3 H 3.019 0.020 2 688 2000 65 ASN HD21 H 7.540 0.020 2 689 2000 65 ASN HD22 H 7.215 0.020 2 690 2000 65 ASN C C 178.195 0.400 1 691 2000 65 ASN CA C 56.105 0.400 1 692 2000 65 ASN CB C 37.364 0.400 1 693 2000 65 ASN N N 119.937 0.400 1 694 2000 65 ASN ND2 N 106.462 0.400 1 695 2001 66 GLN H H 8.305 0.020 1 696 2001 66 GLN HA H 4.212 0.020 1 697 2001 66 GLN HB2 H 2.125 0.020 2 698 2001 66 GLN HB3 H 2.228 0.020 2 699 2001 66 GLN HG2 H 2.460 0.020 2 700 2001 66 GLN HG3 H 2.609 0.020 2 701 2001 66 GLN HE21 H 7.451 0.020 2 702 2001 66 GLN HE22 H 6.852 0.020 2 703 2001 66 GLN C C 178.283 0.400 1 704 2001 66 GLN CA C 57.953 0.400 1 705 2001 66 GLN CB C 28.743 0.400 1 706 2001 66 GLN CG C 34.077 0.400 1 707 2001 66 GLN N N 118.117 0.400 1 708 2001 66 GLN NE2 N 111.326 0.400 1 709 2002 67 THR H H 8.127 0.020 1 710 2002 67 THR HA H 3.706 0.020 1 711 2002 67 THR HB H 3.992 0.020 1 712 2002 67 THR HG2 H 0.334 0.020 1 713 2002 67 THR C C 177.913 0.400 1 714 2002 67 THR CA C 66.857 0.400 1 715 2002 67 THR CB C 69.044 0.400 1 716 2002 67 THR CG2 C 19.836 0.400 1 717 2002 67 THR N N 116.957 0.400 1 718 2003 68 TYR H H 7.761 0.020 1 719 2003 68 TYR HA H 4.675 0.020 1 720 2003 68 TYR HB2 H 2.278 0.020 2 721 2003 68 TYR HB3 H 3.375 0.020 2 722 2003 68 TYR HD1 H 7.045 0.020 1 723 2003 68 TYR HD2 H 7.045 0.020 1 724 2003 68 TYR HE1 H 6.617 0.020 1 725 2003 68 TYR HE2 H 6.617 0.020 1 726 2003 68 TYR C C 175.365 0.400 1 727 2003 68 TYR CA C 58.708 0.400 1 728 2003 68 TYR CB C 40.006 0.400 1 729 2003 68 TYR CD1 C 132.378 0.400 1 730 2003 68 TYR CD2 C 132.378 0.400 1 731 2003 68 TYR CE1 C 117.345 0.400 1 732 2003 68 TYR CE2 C 117.345 0.400 1 733 2003 68 TYR N N 115.442 0.400 1 734 2004 69 ASN H H 7.875 0.020 1 735 2004 69 ASN HA H 4.547 0.020 1 736 2004 69 ASN HB2 H 2.712 0.020 2 737 2004 69 ASN HB3 H 3.191 0.020 2 738 2004 69 ASN HD21 H 7.620 0.020 2 739 2004 69 ASN HD22 H 6.829 0.020 2 740 2004 69 ASN C C 174.246 0.400 1 741 2004 69 ASN CA C 54.250 0.400 1 742 2004 69 ASN CB C 36.619 0.400 1 743 2004 69 ASN N N 119.232 0.400 1 744 2004 69 ASN ND2 N 112.286 0.400 1 745 2005 70 LEU H H 8.018 0.020 1 746 2005 70 LEU HA H 4.677 0.020 1 747 2005 70 LEU HB2 H 1.547 0.020 2 748 2005 70 LEU HB3 H 1.997 0.020 2 749 2005 70 LEU HG H 0.709 0.020 1 750 2005 70 LEU HD1 H 0.772 0.020 1 751 2005 70 LEU HD2 H 0.772 0.020 1 752 2005 70 LEU C C 174.406 0.400 1 753 2005 70 LEU CA C 52.756 0.400 1 754 2005 70 LEU CB C 45.775 0.400 1 755 2005 70 LEU CG C 26.606 0.400 1 756 2005 70 LEU CD1 C 22.834 0.400 1 757 2005 70 LEU N N 116.975 0.400 1 758 2006 71 ASN H H 8.385 0.020 1 759 2006 71 ASN HA H 4.832 0.020 1 760 2006 71 ASN HB2 H 2.446 0.020 2 761 2006 71 ASN HB3 H 2.731 0.020 2 762 2006 71 ASN HD21 H 7.551 0.020 2 763 2006 71 ASN HD22 H 6.807 0.020 2 764 2006 71 ASN C C 175.415 0.400 1 765 2006 71 ASN CA C 51.882 0.400 1 766 2006 71 ASN CB C 38.996 0.400 1 767 2006 71 ASN N N 119.363 0.400 1 768 2006 71 ASN ND2 N 112.272 0.400 1 769 2007 72 LEU H H 9.305 0.020 1 770 2007 72 LEU HA H 4.201 0.020 1 771 2007 72 LEU HB2 H 1.339 0.020 2 772 2007 72 LEU HB3 H 1.765 0.020 2 773 2007 72 LEU HG H 1.882 0.020 1 774 2007 72 LEU HD1 H 0.778 0.020 2 775 2007 72 LEU HD2 H 0.895 0.020 2 776 2007 72 LEU C C 175.534 0.400 1 777 2007 72 LEU CA C 56.279 0.400 1 778 2007 72 LEU CB C 42.190 0.400 1 779 2007 72 LEU CG C 27.318 0.400 1 780 2007 72 LEU CD1 C 25.332 0.400 1 781 2007 72 LEU CD2 C 23.745 0.400 1 782 2007 72 LEU N N 121.177 0.400 1 783 2008 73 LYS H H 7.793 0.020 1 784 2008 73 LYS HA H 4.626 0.020 1 785 2008 73 LYS HB2 H 1.784 0.020 2 786 2008 73 LYS HB3 H 2.046 0.020 2 787 2008 73 LYS HG2 H 1.536 0.020 2 788 2008 73 LYS HG3 H 1.644 0.020 2 789 2008 73 LYS HD2 H 1.709 0.020 2 790 2008 73 LYS HD3 H 1.734 0.020 2 791 2008 73 LYS HE2 H 3.031 0.020 1 792 2008 73 LYS HE3 H 3.031 0.020 1 793 2008 73 LYS C C 178.178 0.400 1 794 2008 73 LYS CA C 54.532 0.400 1 795 2008 73 LYS CB C 34.369 0.400 1 796 2008 73 LYS CG C 25.244 0.400 1 797 2008 73 LYS CD C 28.739 0.400 1 798 2008 73 LYS CE C 42.308 0.400 1 799 2008 73 LYS N N 119.622 0.400 1 800 2009 74 ALA H H 9.084 0.020 1 801 2009 74 ALA HA H 4.350 0.020 1 802 2009 74 ALA HB H 1.431 0.020 1 803 2009 74 ALA C C 177.988 0.400 1 804 2009 74 ALA CA C 54.930 0.400 1 805 2009 74 ALA CB C 18.683 0.400 1 806 2009 74 ALA N N 124.517 0.400 1 807 2010 75 THR H H 7.291 0.020 1 808 2010 75 THR HA H 4.017 0.020 1 809 2010 75 THR HB H 4.384 0.020 1 810 2010 75 THR HG2 H 1.321 0.020 1 811 2010 75 THR C C 179.129 0.400 1 812 2010 75 THR CA C 64.340 0.400 1 813 2010 75 THR CB C 67.898 0.400 1 814 2010 75 THR CG2 C 22.620 0.400 1 815 2010 75 THR N N 106.747 0.400 1 816 2011 76 LYS H H 8.362 0.020 1 817 2011 76 LYS HA H 4.270 0.020 1 818 2011 76 LYS HB2 H 1.744 0.020 2 819 2011 76 LYS HB3 H 2.208 0.020 2 820 2011 76 LYS HG2 H 1.758 0.020 1 821 2011 76 LYS HG3 H 1.758 0.020 1 822 2011 76 LYS HD2 H 1.529 0.020 2 823 2011 76 LYS HD3 H 1.997 0.020 2 824 2011 76 LYS HE2 H 3.107 0.020 2 825 2011 76 LYS HE3 H 3.135 0.020 2 826 2011 76 LYS C C 177.786 0.400 1 827 2011 76 LYS CA C 57.053 0.400 1 828 2011 76 LYS CB C 30.791 0.400 1 829 2011 76 LYS CG C 24.869 0.400 1 830 2011 76 LYS CD C 27.895 0.400 1 831 2011 76 LYS CE C 42.030 0.400 1 832 2011 76 LYS N N 121.474 0.400 1 833 2012 77 LEU H H 7.581 0.020 1 834 2012 77 LEU HA H 4.165 0.020 1 835 2012 77 LEU HB2 H 1.433 0.020 2 836 2012 77 LEU HB3 H 1.642 0.020 2 837 2012 77 LEU HG H 0.812 0.020 1 838 2012 77 LEU HD1 H 0.383 0.020 1 839 2012 77 LEU HD2 H 0.383 0.020 1 840 2012 77 LEU C C 178.066 0.400 1 841 2012 77 LEU CA C 56.808 0.400 1 842 2012 77 LEU CB C 40.862 0.400 1 843 2012 77 LEU CG C 26.572 0.400 1 844 2012 77 LEU CD1 C 23.012 0.400 1 845 2012 77 LEU CD2 C 23.011 0.400 1 846 2012 77 LEU N N 115.946 0.400 1 847 2013 78 TYR H H 7.248 0.020 1 848 2013 78 TYR HA H 4.407 0.020 1 849 2013 78 TYR HB2 H 3.001 0.020 2 850 2013 78 TYR HB3 H 3.154 0.020 2 851 2013 78 TYR HD1 H 7.205 0.020 1 852 2013 78 TYR HD2 H 7.205 0.020 1 853 2013 78 TYR HE1 H 6.794 0.020 1 854 2013 78 TYR HE2 H 6.794 0.020 1 855 2013 78 TYR C C 177.697 0.400 1 856 2013 78 TYR CA C 58.953 0.400 1 857 2013 78 TYR CB C 37.779 0.400 1 858 2013 78 TYR CD1 C 133.089 0.400 1 859 2013 78 TYR CD2 C 133.089 0.400 1 860 2013 78 TYR CE1 C 118.036 0.400 1 861 2013 78 TYR CE2 C 118.036 0.400 1 862 2013 78 TYR N N 115.263 0.400 1 863 2014 79 ASP H H 7.283 0.020 1 864 2014 79 ASP HA H 4.128 0.020 1 865 2014 79 ASP HB2 H 2.037 0.020 2 866 2014 79 ASP HB3 H 2.373 0.020 2 867 2014 79 ASP C C 177.386 0.400 1 868 2014 79 ASP CA C 56.288 0.400 1 869 2014 79 ASP CB C 41.767 0.400 1 870 2014 79 ASP N N 119.831 0.400 1 871 2015 80 TYR H H 7.359 0.020 1 872 2015 80 TYR HA H 4.554 0.020 1 873 2015 80 TYR HB2 H 2.381 0.020 2 874 2015 80 TYR HB3 H 2.939 0.020 2 875 2015 80 TYR HD1 H 6.846 0.020 1 876 2015 80 TYR HD2 H 6.846 0.020 1 877 2015 80 TYR HE1 H 6.212 0.020 1 878 2015 80 TYR HE2 H 6.212 0.020 1 879 2015 80 TYR C C 175.859 0.400 1 880 2015 80 TYR CA C 55.325 0.400 1 881 2015 80 TYR CB C 37.718 0.400 1 882 2015 80 TYR CD1 C 133.282 0.400 1 883 2015 80 TYR CD2 C 133.282 0.400 1 884 2015 80 TYR CE1 C 117.227 0.400 1 885 2015 80 TYR CE2 C 117.227 0.400 1 886 2015 80 TYR N N 117.820 0.400 1 887 2016 81 PRO HA H 4.976 0.020 1 888 2016 81 PRO HB2 H 1.939 0.020 2 889 2016 81 PRO HB3 H 2.292 0.020 2 890 2016 81 PRO HG2 H 1.611 0.020 2 891 2016 81 PRO HG3 H 1.878 0.020 2 892 2016 81 PRO HD2 H 3.061 0.020 2 893 2016 81 PRO HD3 H 3.450 0.020 2 894 2016 81 PRO CA C 65.692 0.400 1 895 2016 81 PRO CB C 32.089 0.400 1 896 2016 81 PRO CG C 26.619 0.400 1 897 2016 81 PRO CD C 49.055 0.400 1 898 2017 82 THR H H 6.797 0.020 1 899 2017 82 THR HA H 3.948 0.020 1 900 2017 82 THR HB H 4.328 0.020 1 901 2017 82 THR HG2 H 0.730 0.020 1 902 2017 82 THR C C 174.808 0.400 1 903 2017 82 THR CA C 58.481 0.400 1 904 2017 82 THR CB C 73.189 0.400 1 905 2017 82 THR CG2 C 21.004 0.400 1 906 2017 82 THR N N 106.610 0.400 1 907 2018 83 LEU H H 9.915 0.020 1 908 2018 83 LEU HA H 4.356 0.020 1 909 2018 83 LEU HB2 H 1.662 0.020 2 910 2018 83 LEU HB3 H 2.157 0.020 2 911 2018 83 LEU HG H 2.166 0.020 1 912 2018 83 LEU HD1 H 1.089 0.020 2 913 2018 83 LEU HD2 H 1.167 0.020 2 914 2018 83 LEU C C 175.094 0.400 1 915 2018 83 LEU CA C 58.949 0.400 1 916 2018 83 LEU CB C 42.516 0.400 1 917 2018 83 LEU CG C 27.370 0.400 1 918 2018 83 LEU CD1 C 26.205 0.400 1 919 2018 83 LEU CD2 C 24.738 0.400 1 920 2018 83 LEU N N 123.983 0.400 1 921 2019 84 LEU H H 8.496 0.020 1 922 2019 84 LEU HA H 3.936 0.020 1 923 2019 84 LEU HB2 H 1.589 0.020 2 924 2019 84 LEU HB3 H 1.720 0.020 2 925 2019 84 LEU HG H 1.595 0.020 1 926 2019 84 LEU HD1 H 0.906 0.020 2 927 2019 84 LEU HD2 H 0.869 0.020 2 928 2019 84 LEU C C 181.124 0.400 1 929 2019 84 LEU CA C 59.025 0.400 1 930 2019 84 LEU CB C 42.227 0.400 1 931 2019 84 LEU CG C 27.121 0.400 1 932 2019 84 LEU CD1 C 24.895 0.400 1 933 2019 84 LEU CD2 C 23.391 0.400 1 934 2019 84 LEU N N 120.582 0.400 1 935 2020 85 GLU H H 7.806 0.020 1 936 2020 85 GLU HA H 4.135 0.020 1 937 2020 85 GLU HB2 H 2.433 0.020 1 938 2020 85 GLU HB3 H 2.433 0.020 1 939 2020 85 GLU HG2 H 2.263 0.020 2 940 2020 85 GLU HG3 H 2.315 0.020 2 941 2020 85 GLU C C 179.321 0.400 1 942 2020 85 GLU CA C 59.190 0.400 1 943 2020 85 GLU CB C 31.043 0.400 1 944 2020 85 GLU CG C 37.928 0.400 1 945 2020 85 GLU N N 118.796 0.400 1 946 2021 86 LEU H H 9.468 0.020 1 947 2021 86 LEU HA H 4.206 0.020 1 948 2021 86 LEU HB2 H 1.918 0.020 2 949 2021 86 LEU HB3 H 2.474 0.020 2 950 2021 86 LEU HG H 0.740 0.020 1 951 2021 86 LEU HD1 H 0.663 0.020 1 952 2021 86 LEU HD1 H 0.947 0.020 1 953 2021 86 LEU C C 179.358 0.400 1 954 2021 86 LEU CA C 58.407 0.400 1 955 2021 86 LEU CB C 41.856 0.400 1 956 2021 86 LEU CG C 28.039 0.400 1 957 2021 86 LEU CD1 C 21.423 0.400 1 958 2021 86 LEU N N 122.639 0.400 1 959 2022 87 SER H H 8.496 0.020 1 960 2022 87 SER HA H 3.862 0.020 1 961 2022 87 SER C C 178.666 0.400 1 962 2022 87 SER CA C 62.601 0.400 1 963 2022 87 SER N N 113.243 0.400 1 964 2023 88 GLY H H 7.462 0.020 1 965 2023 88 GLY HA2 H 3.745 0.020 2 966 2023 88 GLY HA3 H 3.904 0.020 2 967 2023 88 GLY C C 175.939 0.400 1 968 2023 88 GLY CA C 47.211 0.400 1 969 2023 88 GLY N N 107.793 0.400 1 970 2024 89 TYR H H 7.625 0.020 1 971 2024 89 TYR HA H 4.179 0.020 1 972 2024 89 TYR HB2 H 2.144 0.020 2 973 2024 89 TYR HB3 H 2.500 0.020 2 974 2024 89 TYR HD1 H 6.580 0.020 1 975 2024 89 TYR HD2 H 6.580 0.020 1 976 2024 89 TYR HE1 H 6.599 0.020 1 977 2024 89 TYR HE2 H 6.599 0.020 1 978 2024 89 TYR C C 175.624 0.400 1 979 2024 89 TYR CA C 60.457 0.400 1 980 2024 89 TYR CB C 37.891 0.400 1 981 2024 89 TYR CD1 C 132.415 0.400 1 982 2024 89 TYR CD2 C 132.415 0.400 1 983 2024 89 TYR CE2 C 117.123 0.400 1 984 2024 89 TYR N N 123.826 0.400 1 985 2025 90 ILE H H 8.238 0.020 1 986 2025 90 ILE HA H 3.079 0.020 1 987 2025 90 ILE HB H 1.591 0.020 1 988 2025 90 ILE HG12 H 0.845 0.020 2 989 2025 90 ILE HG13 H 1.604 0.020 2 990 2025 90 ILE HG2 H 0.263 0.020 1 991 2025 90 ILE HD1 H 0.575 0.020 1 992 2025 90 ILE C C 176.831 0.400 1 993 2025 90 ILE CA C 65.019 0.400 1 994 2025 90 ILE CB C 37.292 0.400 1 995 2025 90 ILE CG1 C 29.456 0.400 1 996 2025 90 ILE CG2 C 16.594 0.400 1 997 2025 90 ILE CD1 C 13.650 0.400 1 998 2025 90 ILE N N 118.522 0.400 1 999 2026 91 ALA H H 8.297 0.020 1 1000 2026 91 ALA HA H 3.677 0.020 1 1001 2026 91 ALA HB H 1.366 0.020 1 1002 2026 91 ALA C C 177.395 0.400 1 1003 2026 91 ALA CA C 55.496 0.400 1 1004 2026 91 ALA CB C 18.125 0.400 1 1005 2026 91 ALA N N 119.516 0.400 1 1006 2027 92 GLN H H 7.654 0.020 1 1007 2027 92 GLN HA H 3.963 0.020 1 1008 2027 92 GLN HB2 H 2.266 0.020 1 1009 2027 92 GLN HB3 H 2.266 0.020 1 1010 2027 92 GLN HG2 H 2.450 0.020 1 1011 2027 92 GLN HG3 H 2.450 0.020 1 1012 2027 92 GLN HE21 H 7.383 0.020 2 1013 2027 92 GLN HE22 H 6.873 0.020 2 1014 2027 92 GLN C C 179.939 0.400 1 1015 2027 92 GLN CA C 59.014 0.400 1 1016 2027 92 GLN CB C 28.246 0.400 1 1017 2027 92 GLN CG C 33.888 0.400 1 1018 2027 92 GLN N N 118.385 0.400 1 1019 2027 92 GLN NE2 N 111.559 0.400 1 1020 2028 93 ILE H H 7.945 0.020 1 1021 2028 93 ILE HA H 3.691 0.020 1 1022 2028 93 ILE HB H 1.679 0.020 1 1023 2028 93 ILE HG12 H 0.800 0.020 2 1024 2028 93 ILE HG13 H 1.003 0.020 2 1025 2028 93 ILE HG2 H 0.667 0.020 1 1026 2028 93 ILE HD1 H 0.387 0.020 1 1027 2028 93 ILE C C 179.265 0.400 1 1028 2028 93 ILE CA C 64.580 0.400 1 1029 2028 93 ILE CB C 37.260 0.400 1 1030 2028 93 ILE CG1 C 27.001 0.400 1 1031 2028 93 ILE CG2 C 17.873 0.400 1 1032 2028 93 ILE CD1 C 12.615 0.400 1 1033 2028 93 ILE N N 120.442 0.400 1 1034 2029 94 LEU H H 8.320 0.020 1 1035 2029 94 LEU HA H 4.048 0.020 1 1036 2029 94 LEU HB2 H 1.422 0.020 2 1037 2029 94 LEU HB3 H 1.685 0.020 2 1038 2029 94 LEU HG H 0.553 0.020 1 1039 2029 94 LEU HD1 H 0.879 0.020 1 1040 2029 94 LEU HD2 H 0.879 0.020 1 1041 2029 94 LEU C C 179.698 0.400 1 1042 2029 94 LEU CA C 57.216 0.400 1 1043 2029 94 LEU CB C 42.078 0.400 1 1044 2029 94 LEU CG C 26.344 0.400 1 1045 2029 94 LEU CD1 C 12.680 0.400 1 1046 2029 94 LEU N N 119.867 0.400 1 1047 2030 95 SER H H 7.909 0.020 1 1048 2030 95 SER HA H 4.381 0.020 1 1049 2030 95 SER HB2 H 3.961 0.020 2 1050 2030 95 SER HB3 H 4.018 0.020 2 1051 2030 95 SER C C 179.360 0.400 1 1052 2030 95 SER CA C 60.245 0.400 1 1053 2030 95 SER CB C 63.740 0.400 1 1054 2030 95 SER N N 113.691 0.400 1 1055 2031 96 SER H H 7.750 0.020 1 1056 2031 96 SER HA H 4.509 0.020 1 1057 2031 96 SER HB2 H 3.928 0.020 2 1058 2031 96 SER HB3 H 3.990 0.020 2 1059 2031 96 SER C C 175.084 0.400 1 1060 2031 96 SER CA C 58.982 0.400 1 1061 2031 96 SER CB C 64.010 0.400 1 1062 2031 96 SER N N 115.935 0.400 1 1063 2032 97 GLN H H 7.989 0.020 1 1064 2032 97 GLN HA H 4.355 0.020 1 1065 2032 97 GLN HB2 H 2.085 0.020 2 1066 2032 97 GLN HB3 H 2.185 0.020 2 1067 2032 97 GLN HG2 H 2.363 0.020 2 1068 2032 97 GLN HG3 H 2.469 0.020 2 1069 2032 97 GLN HE21 H 7.530 0.020 2 1070 2032 97 GLN HE22 H 6.867 0.020 2 1071 2032 97 GLN C C 174.725 0.400 1 1072 2032 97 GLN CA C 56.412 0.400 1 1073 2032 97 GLN CB C 29.274 0.400 1 1074 2032 97 GLN CG C 33.964 0.400 1 1075 2032 97 GLN N N 121.247 0.400 1 1076 2032 97 GLN NE2 N 111.982 0.400 1 1077 2033 98 GLY H H 8.395 0.020 1 1078 2033 98 GLY HA2 H 4.014 0.020 2 1079 2033 98 GLY HA3 H 4.034 0.020 2 1080 2033 98 GLY C C 176.453 0.400 1 1081 2033 98 GLY CA C 45.493 0.400 1 1082 2033 98 GLY N N 109.867 0.400 1 1083 2034 99 THR H H 7.749 0.020 1 1084 2034 99 THR HA H 4.197 0.020 1 1085 2034 99 THR HB H 4.070 0.020 1 1086 2034 99 THR C C 173.566 0.400 1 1087 2034 99 THR CA C 63.175 0.400 1 1088 2034 99 THR CB C 70.635 0.400 1 1089 2034 99 THR N N 118.234 0.400 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCACB' '3D HNCO' '3D HNCACO' '3D H(CCO)NH-TOCSY' '3D (H)C(CCO)NH-TOCSY' '2D F1/F2-13C/15N double-filtered NOESY' stop_ loop_ _Sample_label $holo-ACPI_(15N_13C) $HMG-ACPI_(15N_13C) stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name PNS _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 2100 1 PNS H281 H 3.753 0.020 1 2 2100 1 PNS H282 H 3.434 0.020 1 3 2100 1 PNS H301 H 0.873 0.020 1 4 2100 1 PNS H302 H 0.873 0.020 1 5 2100 1 PNS H303 H 0.873 0.020 1 6 2100 1 PNS H311 H 0.925 0.020 1 7 2100 1 PNS H312 H 0.925 0.020 1 8 2100 1 PNS H313 H 0.927 0.020 1 9 2100 1 PNS H32 H 4.014 0.020 1 10 2100 1 PNS H36 H 8.030 0.020 1 11 2100 1 PNS H371 H 3.464 0.020 1 12 2100 1 PNS H372 H 3.462 0.020 1 13 2100 1 PNS H381 H 2.441 0.020 1 14 2100 1 PNS H382 H 2.435 0.020 1 15 2100 1 PNS H41 H 8.245 0.020 1 16 2100 1 PNS H421 H 3.322 0.020 1 17 2100 1 PNS H422 H 3.308 0.020 1 18 2100 1 PNS H431 H 2.974 0.020 1 19 2100 1 PNS H432 H 2.990 0.020 1 stop_ save_ save_assigned_chem_shift_list_1_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCACB' '3D HNCO' '3D HNCACO' '3D H(CCO)NH-TOCSY' '3D (H)C(CCO)NH-TOCSY' '2D F1/F2-13C/15N double-filtered NOESY' stop_ loop_ _Sample_label $holo-ACPI_(15N_13C) $HMG-ACPI_(15N_13C) stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name MAH _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 2200 1 MAH H61 H 1.295 0.020 1 2 2200 1 MAH H62 H 1.295 0.020 1 3 2200 1 MAH H63 H 1.295 0.020 1 stop_ save_