data_16889 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of HIV-2 myrMA bound to di-C4-PI(4,5)P2 ; _BMRB_accession_number 16889 _BMRB_flat_file_name bmr16889.str _Entry_type original _Submission_date 2010-04-21 _Accession_date 2010-04-21 _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 Saad Jamil S. . 2 Ablan Sherimay D. . 3 Ghanam Ruba H. . 4 Kim Andrew . . 5 Andrews Kalola . . 6 Nagashima Kunio . . 7 Freed Eric O. . 8 Summers Michael F. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 647 "13C chemical shifts" 402 "15N chemical shifts" 128 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-05-24 update BMRB 'update entry citation' 2012-08-02 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 16887 'myristoylated HIV-2 MA protein and PI(4,5)P2' 16888 'HIV-2 myristoylated Matrix protein' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure of the myristylated human immunodeficiency virus type 2 matrix protein and the role of phosphatidylinositol-(4,5)-bisphosphate in membrane targeting.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18657545 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Saad Jamil S. . 2 Ablan Sherimay D. . 3 Ghanam Ruba H. . 4 Kim Andrew . . 5 Andrews Kalola . . 6 Nagashima Kunio . . 7 Soheilian Ferri . . 8 Freed Eric O. . 9 Summers Michael F. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 382 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 434 _Page_last 447 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'HIV-2 myrMA bound to di-C4-PI(4,5)P2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'HIV-2 myrMA bound to di-C4-PI(4,5)P2' $HIV-2 PBU $PBU 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_HIV-2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HIV-2 _Molecular_mass 14899.383 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 135 _Mol_residue_sequence ; XGARNSVLRGKKADELERIR LRPGGKKKYRLKHIVWAANK LDRFGLAESLLESKEGCQKI LTVLDPMVPTGSENLKSLFN TVCVIWCIHAEEKVKDTEGA KQIVRRHLVAETGTAEKMPS TSRPTAPSSEKGGNY ; loop_ _Residue_seq_code _Residue_label 1 MYR 2 GLY 3 ALA 4 ARG 5 ASN 6 SER 7 VAL 8 LEU 9 ARG 10 GLY 11 LYS 12 LYS 13 ALA 14 ASP 15 GLU 16 LEU 17 GLU 18 ARG 19 ILE 20 ARG 21 LEU 22 ARG 23 PRO 24 GLY 25 GLY 26 LYS 27 LYS 28 LYS 29 TYR 30 ARG 31 LEU 32 LYS 33 HIS 34 ILE 35 VAL 36 TRP 37 ALA 38 ALA 39 ASN 40 LYS 41 LEU 42 ASP 43 ARG 44 PHE 45 GLY 46 LEU 47 ALA 48 GLU 49 SER 50 LEU 51 LEU 52 GLU 53 SER 54 LYS 55 GLU 56 GLY 57 CYS 58 GLN 59 LYS 60 ILE 61 LEU 62 THR 63 VAL 64 LEU 65 ASP 66 PRO 67 MET 68 VAL 69 PRO 70 THR 71 GLY 72 SER 73 GLU 74 ASN 75 LEU 76 LYS 77 SER 78 LEU 79 PHE 80 ASN 81 THR 82 VAL 83 CYS 84 VAL 85 ILE 86 TRP 87 CYS 88 ILE 89 HIS 90 ALA 91 GLU 92 GLU 93 LYS 94 VAL 95 LYS 96 ASP 97 THR 98 GLU 99 GLY 100 ALA 101 LYS 102 GLN 103 ILE 104 VAL 105 ARG 106 ARG 107 HIS 108 LEU 109 VAL 110 ALA 111 GLU 112 THR 113 GLY 114 THR 115 ALA 116 GLU 117 LYS 118 MET 119 PRO 120 SER 121 THR 122 SER 123 ARG 124 PRO 125 THR 126 ALA 127 PRO 128 SER 129 SER 130 GLU 131 LYS 132 GLY 133 GLY 134 ASN 135 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 16887 HIV2 99.26 134 100.00 100.00 3.16e-92 BMRB 16888 HIV-2_myristoylated_matrix_protein 99.26 135 100.00 100.00 3.27e-92 PDB 2K4E "Solution Structure Of The Hiv-2 Unmyristoylated Matrix Protein" 98.52 134 100.00 100.00 4.75e-91 PDB 2K4H "Solution Structure Of The Hiv-2 Myristoylated Matrix Protein" 98.52 134 100.00 100.00 4.75e-91 PDB 2K4I "Solution Structure Of Hiv-2 Myrma Bound To Di-c4-pi(4,5)p2" 98.52 134 100.00 100.00 4.75e-91 EMBL CAA28909 "gag protein [Human immunodeficiency virus 2]" 99.26 522 100.00 100.00 1.18e-86 GB AAB00763 "gag polyprotein [Human immunodeficiency virus 2]" 99.26 522 100.00 100.00 1.18e-86 PRF 1306388A "gene gag" 99.26 522 100.00 100.00 1.18e-86 SP P04584 "RecName: Full=Gag-Pol polyprotein; AltName: Full=Pr160Gag-Pol; Contains: RecName: Full=Matrix protein p17; Short=MA; Contains: " 99.26 1464 100.00 100.00 1.20e-82 SP P04590 "RecName: Full=Gag polyprotein; AltName: Full=Pr55Gag; Contains: RecName: Full=Matrix protein p17; Short=MA; Contains: RecName: " 99.26 522 100.00 100.00 1.18e-86 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_MYR _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'MYRISTIC ACID' _BMRB_code . _PDB_code MYR _Standard_residue_derivative . _Molecular_mass 228.371 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Nov 21 12:30:36 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? HO2 HO2 H . 0 . ? H21 H21 H . 0 . ? H22 H22 H . 0 . ? H31 H31 H . 0 . ? H32 H32 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H51 H51 H . 0 . ? H52 H52 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H71 H71 H . 0 . ? H72 H72 H . 0 . ? H81 H81 H . 0 . ? H82 H82 H . 0 . ? H91 H91 H . 0 . ? H92 H92 H . 0 . ? H101 H101 H . 0 . ? H102 H102 H . 0 . ? H111 H111 H . 0 . ? H112 H112 H . 0 . ? H121 H121 H . 0 . ? H122 H122 H . 0 . ? H131 H131 H . 0 . ? H132 H132 H . 0 . ? H141 H141 H . 0 . ? H142 H142 H . 0 . ? H143 H143 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 DOUB C1 O1 ? ? SING C1 O2 ? ? SING C1 C2 ? ? SING O2 HO2 ? ? SING C2 C3 ? ? SING C2 H21 ? ? SING C2 H22 ? ? SING C3 C4 ? ? SING C3 H31 ? ? SING C3 H32 ? ? SING C4 C5 ? ? SING C4 H41 ? ? SING C4 H42 ? ? SING C5 C6 ? ? SING C5 H51 ? ? SING C5 H52 ? ? SING C6 C7 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING C7 C8 ? ? SING C7 H71 ? ? SING C7 H72 ? ? SING C8 C9 ? ? SING C8 H81 ? ? SING C8 H82 ? ? SING C9 C10 ? ? SING C9 H91 ? ? SING C9 H92 ? ? SING C10 C11 ? ? SING C10 H101 ? ? SING C10 H102 ? ? SING C11 C12 ? ? SING C11 H111 ? ? SING C11 H112 ? ? SING C12 C13 ? ? SING C12 H121 ? ? SING C12 H122 ? ? SING C13 C14 ? ? SING C13 H131 ? ? SING C13 H132 ? ? SING C14 H141 ? ? SING C14 H142 ? ? SING C14 H143 ? ? stop_ save_ ############# # Ligands # ############# save_PBU _Saveframe_category ligand _Mol_type non-polymer _Name_common "PBU ((2R)-3-{[(R)-HYDROXY{[(1R,2R,3S,4R,5R,6S)-2,3,6-TRIHYDROXY-4,5-BIS(PHOSPHONOOXY)CYCLOHEXYL]OXY}PHOSPHORYL]OXY}PROPANE-1,2-DIYL DIBUTANOATE)" _BMRB_code . _PDB_code PBU _Molecular_mass 634.354 _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 Mon Nov 21 12:28:49 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons P1 P1 P . 0 . ? P4 P4 P . 0 . ? P5 P5 P . 0 . ? C3' C3' C . 0 . ? C2' C2' C . 0 . ? O2' O2' O . 0 . ? C1' C1' C . 0 . ? O1' O1' O . 0 . ? C1 C1 C . 0 . ? O1 O1 O . 0 . ? C2 C2 C . 0 . ? O2 O2 O . 0 . ? C3 C3 C . 0 . ? O3 O3 O . 0 . ? C4 C4 C . 0 . ? O4 O4 O . 0 . ? C5 C5 C . 0 . ? O5 O5 O . 0 . ? C6 C6 C . 0 . ? O6 O6 O . 0 . ? C7 C7 C . 0 . ? O7 O7 O . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? O11 O11 O . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? O41 O41 O . 0 . ? O42 O42 O . 0 . ? O43 O43 O . 0 . ? O51 O51 O . 0 . ? O52 O52 O . 0 . ? O53 O53 O . 0 . ? OP1 OP1 O . 0 . ? OP2 OP2 O . 0 . ? OP3 OP3 O . 0 . ? H3'1 H3'1 H . 0 . ? H3'2 H3'2 H . 0 . ? H2' H2' H . 0 . ? H1'1 H1'1 H . 0 . ? H1'2 H1'2 H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H02 H02 H . 0 . ? H3 H3 H . 0 . ? H03 H03 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H6 H6 H . 0 . ? H06 H06 H . 0 . ? H81 H81 H . 0 . ? H82 H82 H . 0 . ? H91 H91 H . 0 . ? H92 H92 H . 0 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? H13 H13 H . 0 . ? H121 H121 H . 0 . ? H122 H122 H . 0 . ? H131 H131 H . 0 . ? H132 H132 H . 0 . ? H141 H141 H . 0 . ? H142 H142 H . 0 . ? H143 H143 H . 0 . ? H42 H42 H . 0 . ? H43 H43 H . 0 . ? H52 H52 H . 0 . ? H53 H53 H . 0 . ? HP3 HP3 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 P1 O1 ? ? SING P1 OP1 ? ? DOUB P1 OP2 ? ? SING P1 OP3 ? ? SING P4 O4 ? ? DOUB P4 O41 ? ? SING P4 O42 ? ? SING P4 O43 ? ? SING P5 O5 ? ? DOUB P5 O51 ? ? SING P5 O52 ? ? SING P5 O53 ? ? SING C3' C2' ? ? SING C3' OP1 ? ? SING C3' H3'1 ? ? SING C3' H3'2 ? ? SING C2' O2' ? ? SING C2' C1' ? ? SING C2' H2' ? ? SING O2' C7 ? ? SING C1' O1' ? ? SING C1' H1'1 ? ? SING C1' H1'2 ? ? SING O1' C11 ? ? SING C1 O1 ? ? SING C1 C2 ? ? SING C1 C6 ? ? SING C1 H1 ? ? SING C2 O2 ? ? SING C2 C3 ? ? SING C2 H2 ? ? SING O2 H02 ? ? SING C3 O3 ? ? SING C3 C4 ? ? SING C3 H3 ? ? SING O3 H03 ? ? SING C4 O4 ? ? SING C4 C5 ? ? SING C4 H4 ? ? SING C5 O5 ? ? SING C5 C6 ? ? SING C5 H5 ? ? SING C6 O6 ? ? SING C6 H6 ? ? SING O6 H06 ? ? DOUB C7 O7 ? ? SING C7 C8 ? ? SING C8 C9 ? ? SING C8 H81 ? ? SING C8 H82 ? ? SING C9 C10 ? ? SING C9 H91 ? ? SING C9 H92 ? ? SING C10 H11 ? ? SING C10 H12 ? ? SING C10 H13 ? ? DOUB C11 O11 ? ? SING C11 C12 ? ? SING C12 C13 ? ? SING C12 H121 ? ? SING C12 H122 ? ? SING C13 C14 ? ? SING C13 H131 ? ? SING C13 H132 ? ? SING C14 H141 ? ? SING C14 H142 ? ? SING C14 H143 ? ? SING O42 H42 ? ? SING O43 H43 ? ? SING O52 H52 ? ? SING O53 H53 ? ? SING OP3 HP3 ? ? stop_ _Mol_thiol_state . _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 _Strain $HIV-2 'Human immunodeficiency virus 2' 11709 virus . Lentivirus HIV2 pROD10 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 $HIV-2 'recombinant technology' . Escherichia coli . 'pET 11 and 19' 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 $HIV-2 0.8 mM [U-15N] 'potassium phosphate' 20 mM 'natural abundance' DTT 10 mM 'natural abundance' Glutamate 50 mM 'natural abundance' Aspartate 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HIV-2 0.8 mM 'natural abundance' 'potassium phosphate' 20 mM 'natural abundance' DTT 10 mM 'natural abundance' Glutamate 50 mM 'natural abundance' Aspartate 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HIV-2 0.8 mM '[U-13C; U-15N]' 'potassium phosphate' 20 mM 'natural abundance' DTT 10 mM 'natural abundance' Glutamate 50 mM 'natural abundance' Aspartate 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_3 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_3 save_ save_3D_1H-15N_TOCSY_6 _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 6.3 . pH pressure 1 . atm temperature 308 . 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 TMS C 13 'methyl carbons' ppm 0 external direct . . . 1 water H 1 protons ppm 4.706 external direct . . . 1 urea N 15 nitrogen ppm 0 external direct . . . 1 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 '2D 1H-15N HSQC' '3D 1H-15N NOESY' '2D 1H-1H NOESY' '3D HNCA' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'HIV-2 myrMA bound to di-C4-PI(4,5)P2' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MYR H21 H 2.250 0.02 1 2 1 1 MYR H22 H 2.250 0.02 1 3 1 1 MYR H31 H 1.477 0.02 1 4 1 1 MYR H32 H 1.477 0.02 1 5 1 1 MYR H41 H 1.159 0.02 1 6 1 1 MYR H42 H 1.159 0.02 1 7 1 1 MYR H51 H 1.140 0.02 1 8 1 1 MYR H52 H 1.140 0.02 1 9 1 1 MYR H61 H 1.140 0.02 1 10 1 1 MYR H62 H 1.140 0.02 1 11 1 1 MYR H71 H 1.140 0.02 1 12 1 1 MYR H72 H 1.140 0.02 1 13 1 1 MYR H81 H 1.140 0.02 1 14 1 1 MYR H82 H 1.140 0.02 1 15 1 1 MYR H91 H 1.140 0.02 1 16 1 1 MYR H92 H 1.140 0.02 1 17 1 1 MYR H101 H 1.140 0.02 1 18 1 1 MYR H102 H 1.140 0.02 1 19 1 1 MYR H111 H 1.140 0.02 1 20 1 1 MYR H112 H 1.140 0.02 1 21 1 1 MYR H121 H 0.990 0.02 1 22 1 1 MYR H122 H 0.990 0.02 1 23 1 1 MYR H131 H 0.900 0.02 1 24 1 1 MYR H132 H 0.900 0.02 1 25 1 1 MYR H141 H 0.649 0.02 1 26 1 1 MYR H142 H 0.649 0.02 1 27 1 1 MYR H143 H 0.649 0.02 1 28 1 1 MYR C2 C 37.150 0.05 1 29 1 1 MYR C3 C 27.150 0.05 1 30 1 1 MYR C4 C 31.030 0.05 1 31 1 1 MYR C5 C 31.132 0.05 1 32 1 1 MYR C6 C 31.132 0.05 1 33 1 1 MYR C7 C 31.132 0.05 1 34 1 1 MYR C8 C 31.132 0.05 1 35 1 1 MYR C9 C 31.132 0.05 1 36 1 1 MYR C10 C 31.132 0.05 1 37 1 1 MYR C11 C 31.132 0.05 1 38 1 1 MYR C12 C 33.265 0.05 1 39 1 1 MYR C13 C 24.002 0.05 1 40 1 1 MYR C14 C 15.880 0.05 1 41 2 2 GLY H H 8.500 0.02 1 42 2 2 GLY HA2 H 3.868 0.02 2 43 2 2 GLY HA3 H 3.878 0.02 2 44 2 2 GLY CA C 43.308 0.05 1 45 2 2 GLY N N 113.723 0.05 1 46 3 3 ALA H H 8.370 0.02 1 47 3 3 ALA HA H 4.308 0.02 1 48 3 3 ALA CA C 50.192 0.05 1 49 3 3 ALA N N 123.328 0.05 1 50 4 4 ARG H H 8.093 0.02 1 51 4 4 ARG HA H 4.556 0.02 1 52 4 4 ARG CA C 53.845 0.05 1 53 4 4 ARG N N 117.313 0.05 1 54 7 7 VAL H H 7.672 0.02 1 55 7 7 VAL HA H 3.936 0.02 1 56 7 7 VAL HB H 2.045 0.02 1 57 7 7 VAL HG1 H 0.900 0.02 1 58 7 7 VAL CA C 62.727 0.05 1 59 7 7 VAL CG1 C 18.854 0.05 2 60 7 7 VAL N N 116.984 0.05 1 61 8 8 LEU H H 7.734 0.02 1 62 8 8 LEU HA H 4.254 0.02 1 63 8 8 LEU HB2 H 1.638 0.02 2 64 8 8 LEU HB3 H 1.032 0.02 2 65 8 8 LEU HD1 H 0.977 0.02 1 66 8 8 LEU HD2 H 0.839 0.02 1 67 8 8 LEU HG H 1.471 0.02 1 68 8 8 LEU CA C 50.637 0.05 1 69 8 8 LEU CB C 40.114 0.05 1 70 8 8 LEU CD1 C 23.941 0.05 2 71 8 8 LEU CD2 C 20.750 0.05 2 72 8 8 LEU CG C 24.454 0.05 1 73 8 8 LEU N N 120.949 0.05 1 74 9 9 ARG H H 8.2526 0.02 1 75 9 9 ARG HA H 4.506 0.02 1 76 9 9 ARG HB2 H 1.590 0.02 2 77 9 9 ARG HB3 H 1.547 0.02 2 78 9 9 ARG HG2 H 1.780 0.02 2 79 9 9 ARG HG3 H 1.726 0.02 2 80 9 9 ARG N N 114.82 0.05 1 81 10 10 GLY H H 8.289 0.02 1 82 10 10 GLY HA2 H 3.980 0.02 2 83 10 10 GLY CA C 43.914 0.05 1 84 10 10 GLY N N 109.230 0.05 1 85 11 11 LYS H H 8.420 0.02 1 86 11 11 LYS HA H 4.128 0.02 1 87 11 11 LYS HB2 H 1.885 0.02 2 88 11 11 LYS HG2 H 1.526 0.02 2 89 11 11 LYS CA C 56.465 0.05 1 90 11 11 LYS CB C 29.451 0.05 1 91 11 11 LYS N N 120.438 0.05 1 92 12 12 LYS H H 8.420 0.02 1 93 12 12 LYS HA H 3.938 0.02 1 94 12 12 LYS HB2 H 1.837 0.02 2 95 12 12 LYS HD2 H 1.520 0.02 2 96 12 12 LYS HG2 H 1.805 0.02 2 97 12 12 LYS CA C 57.606 0.05 1 98 12 12 LYS CB C 29.894 0.05 1 99 12 12 LYS CD C 26.852 0.05 1 100 12 12 LYS CG C 21.957 0.05 1 101 12 12 LYS N N 117.539 0.05 1 102 13 13 ALA H H 7.283 0.02 1 103 13 13 ALA HA H 3.872 0.02 1 104 13 13 ALA HB H 1.365 0.02 1 105 13 13 ALA CA C 52.018 0.05 1 106 13 13 ALA CB C 15.157 0.05 1 107 13 13 ALA N N 120.58 0.05 1 108 14 14 ASP H H 7.690 0.02 1 109 14 14 ASP HA H 4.269 0.02 1 110 14 14 ASP HB2 H 2.752 0.02 2 111 14 14 ASP HB3 H 2.610 0.02 2 112 14 14 ASP CA C 54.570 0.05 1 113 14 14 ASP CB C 37.723 0.05 1 114 14 14 ASP N N 116.646 0.05 1 115 15 15 GLU H H 7.686 0.02 1 116 15 15 GLU HA H 3.920 0.02 1 117 15 15 GLU HB2 H 2.074 0.02 2 118 15 15 GLU HB3 H 1.906 0.02 2 119 15 15 GLU HG2 H 2.306 0.02 2 120 15 15 GLU CA C 56.078 0.05 1 121 15 15 GLU CB C 26.548 0.05 1 122 15 15 GLU CG C 32.690 0.05 1 123 15 15 GLU N N 117.779 0.05 1 124 16 16 LEU H H 7.679 0.02 1 125 16 16 LEU HA H 3.717 0.02 1 126 16 16 LEU HB2 H 2.015 0.02 2 127 16 16 LEU HB3 H 1.384 0.02 2 128 16 16 LEU HD1 H 0.531 0.02 1 129 16 16 LEU HD2 H 0.666 0.02 1 130 16 16 LEU HG H 1.416 0.02 1 131 16 16 LEU CA C 55.857 0.05 1 132 16 16 LEU CB C 38.871 0.05 1 133 16 16 LEU CD1 C 22.811 0.05 2 134 16 16 LEU CD2 C 21.077 0.05 2 135 16 16 LEU CG C 23.936 0.05 1 136 16 16 LEU N N 119.938 0.05 1 137 17 17 GLU H H 7.057 0.02 1 138 17 17 GLU HA H 4.648 0.02 1 139 17 17 GLU HB2 H 2.272 0.02 2 140 17 17 GLU HB3 H 2.139 0.02 2 141 17 17 GLU HG2 H 2.677 0.02 2 142 17 17 GLU HG3 H 2.420 0.02 2 143 17 17 GLU CA C 54.522 0.05 1 144 17 17 GLU CB C 26.644 0.05 1 145 17 17 GLU CG C 34.621 0.05 1 146 17 17 GLU N N 110.331 0.05 1 147 18 18 ARG H H 7.363 0.02 1 148 18 18 ARG HA H 4.413 0.02 1 149 18 18 ARG HB2 H 2.044 0.02 2 150 18 18 ARG HB3 H 1.891 0.02 2 151 18 18 ARG HG2 H 1.848 0.02 2 152 18 18 ARG HG3 H 1.668 0.02 2 153 18 18 ARG CA C 53.773 0.05 1 154 18 18 ARG CB C 28.773 0.05 1 155 18 18 ARG CG C 25.257 0.05 1 156 18 18 ARG N N 115.400 0.05 1 157 19 19 ILE H H 7.920 0.02 1 158 19 19 ILE HA H 3.713 0.02 1 159 19 19 ILE HB H 2.054 0.02 1 160 19 19 ILE HD1 H 0.660 0.02 1 161 19 19 ILE HG12 H 1.278 0.02 1 162 19 19 ILE HG13 H 0.931 0.02 1 163 19 19 ILE HG2 H 0.660 0.02 1 164 19 19 ILE CA C 59.810 0.05 1 165 19 19 ILE CB C 35.785 0.05 1 166 19 19 ILE CD1 C 12.140 0.05 1 167 19 19 ILE CG1 C 25.092 0.05 1 168 19 19 ILE CG2 C 14.148 0.05 1 169 19 19 ILE N N 122.692 0.05 1 170 20 20 ARG H H 8.128 0.02 1 171 20 20 ARG HA H 4.517 0.02 1 172 20 20 ARG HB2 H 1.854 0.02 2 173 20 20 ARG HB3 H 1.637 0.02 2 174 20 20 ARG HD2 H 2.900 0.02 2 175 20 20 ARG HG2 H 2.121 0.02 2 176 20 20 ARG HG3 H 1.678 0.02 2 177 20 20 ARG CA C 53.810 0.05 1 178 20 20 ARG CB C 26.404 0.05 1 179 20 20 ARG CD C 39.320 0.05 1 180 20 20 ARG CG C 28.820 0.05 1 181 20 20 ARG N N 125.826 0.05 1 182 21 21 LEU H H 7.999 0.02 1 183 21 21 LEU HB2 H 1.242 0.02 2 184 21 21 LEU HB3 H 1.510 0.02 2 185 21 21 LEU HD1 H 0.331 0.02 1 186 21 21 LEU HD2 H -0.410 0.02 1 187 21 21 LEU HG H 0.794 0.02 1 188 21 21 LEU CB C 39.222 0.05 1 189 21 21 LEU CD1 C 21.703 0.05 2 190 21 21 LEU CD2 C 18.204 0.05 2 191 21 21 LEU CG C 24.952 0.05 1 192 21 21 LEU N N 120.611 0.05 1 193 22 22 ARG H H 9.0596 0.02 1 194 22 22 ARG HA H 4.954 0.02 1 195 22 22 ARG HB2 H 1.631 0.02 2 196 22 22 ARG HB3 H 1.652 0.02 2 197 22 22 ARG HD2 H 3.254 0.02 2 198 22 22 ARG HG2 H 1.593 0.02 2 199 22 22 ARG HG3 H 1.522 0.02 2 200 22 22 ARG CA C 49.692 0.05 1 201 22 22 ARG CB C 28.917 0.05 1 202 22 22 ARG CD C 40.764 0.05 1 203 22 22 ARG CG C 23.989 0.05 1 204 22 22 ARG N N 119.455 0.05 1 205 23 23 PRO HA H 4.432 0.02 1 206 23 23 PRO HB2 H 2.315 0.02 2 207 23 23 PRO HD2 H 3.715 0.02 2 208 23 23 PRO HG2 H 1.990 0.02 2 209 23 23 PRO CA C 60.572 0.05 1 210 23 23 PRO CB C 29.256 0.05 1 211 23 23 PRO CD C 48.070 0.05 1 212 23 23 PRO CG C 25.099 0.05 1 213 24 24 GLY H H 9.132 0.02 1 214 24 24 GLY HA2 H 4.000 0.02 2 215 24 24 GLY HA3 H 3.811 0.02 2 216 24 24 GLY CA C 41.200 0.05 1 217 24 24 GLY N N 112.373 0.05 1 218 25 25 GLY H H 8.165 0.02 1 219 25 25 GLY HA2 H 4.233 0.02 2 220 25 25 GLY HA3 H 4.224 0.02 2 221 25 25 GLY CA C 41.684 0.05 1 222 25 25 GLY N N 108.116 0.05 1 223 27 27 LYS H H 7.687 0.02 1 224 27 27 LYS HA H 4.392 0.02 1 225 27 27 LYS HB2 H 1.827 0.02 2 226 27 27 LYS HD2 H 1.660 0.02 2 227 27 27 LYS HE2 H 2.979 0.02 2 228 27 27 LYS HG2 H 1.597 0.02 2 229 27 27 LYS CA C 54.527 0.05 1 230 27 27 LYS CB C 31.248 0.05 1 231 27 27 LYS CD C 26.326 0.05 1 232 27 27 LYS CE C 39.237 0.05 1 233 27 27 LYS CG C 22.919 0.05 1 234 27 27 LYS N N 117.937 0.05 1 235 28 28 LYS H H 8.535 0.02 1 236 28 28 LYS HA H 4.944 0.02 1 237 28 28 LYS HB2 H 1.610 0.02 2 238 28 28 LYS HB3 H 1.550 0.02 2 239 28 28 LYS HD2 H 1.656 0.02 2 240 28 28 LYS HE2 H 2.928 0.02 2 241 28 28 LYS HG2 H 1.204 0.02 2 242 28 28 LYS CA C 52.234 0.05 1 243 28 28 LYS CB C 33.312 0.05 1 244 28 28 LYS CD C 26.357 0.05 1 245 28 28 LYS CE C 39.570 0.05 1 246 28 28 LYS CG C 22.854 0.05 1 247 28 28 LYS N N 123.906 0.05 1 248 29 29 TYR H H 8.048 0.02 1 249 29 29 TYR HA H 3.928 0.02 1 250 29 29 TYR HB2 H 1.991 0.02 2 251 29 29 TYR HB3 H 2.530 0.02 2 252 29 29 TYR HD2 H 6.747 0.02 1 253 29 29 TYR HE2 H 6.746 0.02 1 254 29 29 TYR CA C 58.279 0.05 1 255 29 29 TYR CB C 33.848 0.05 1 256 29 29 TYR CD2 C 135.185 0.05 1 257 29 29 TYR CE2 C 115.052 0.05 1 258 29 29 TYR N N 118.079 0.05 1 259 30 30 ARG H H 10.406 0.02 1 260 30 30 ARG HA H 4.941 0.02 1 261 30 30 ARG HB2 H 1.531 0.02 2 262 30 30 ARG HB3 H 1.561 0.02 2 263 30 30 ARG HD2 H 3.265 0.02 2 264 30 30 ARG HG2 H 1.782 0.02 2 265 30 30 ARG CA C 50.197 0.05 1 266 30 30 ARG CB C 32.831 0.05 1 267 30 30 ARG CD C 40.841 0.05 1 268 30 30 ARG CG C 24.007 0.05 1 269 30 30 ARG N N 119.513 0.05 1 270 31 31 LEU H H 8.998 0.02 1 271 31 31 LEU HA H 3.995 0.02 1 272 31 31 LEU HB2 H 1.590 0.02 2 273 31 31 LEU HB3 H 1.642 0.02 2 274 31 31 LEU HD1 H 0.892 0.02 1 275 31 31 LEU HD2 H 0.817 0.02 1 276 31 31 LEU HG H 1.827 0.02 1 277 31 31 LEU CA C 55.941 0.05 1 278 31 31 LEU CB C 38.228 0.05 1 279 31 31 LEU CD1 C 20.787 0.05 2 280 31 31 LEU CD2 C 22.794 0.05 2 281 31 31 LEU CG C 24.511 0.05 1 282 31 31 LEU N N 121.719 0.05 1 283 32 32 LYS H H 8.224 0.02 1 284 32 32 LYS HA H 3.984 0.02 1 285 32 32 LYS HB2 H 1.600 0.02 2 286 32 32 LYS HB3 H 1.750 0.02 2 287 32 32 LYS HD2 H 1.670 0.02 2 288 32 32 LYS HG2 H 1.780 0.02 2 289 32 32 LYS CA C 56.387 0.05 1 290 32 32 LYS CB C 28.764 0.05 1 291 32 32 LYS CD C 25.020 0.05 1 292 32 32 LYS CG C 22.750 0.05 1 293 32 32 LYS N N 115.621 0.05 1 294 33 33 HIS H H 8.032 0.02 1 295 33 33 HIS HA H 4.347 0.02 1 296 33 33 HIS HB2 H 3.603 0.02 2 297 33 33 HIS HD2 H 7.030 0.02 1 298 33 33 HIS HE1 H 7.570 0.02 1 299 33 33 HIS CA C 59.198 0.05 1 300 33 33 HIS CB C 28.914 0.05 1 301 33 33 HIS CD2 C 114.380 0.05 1 302 33 33 HIS CE1 C 134.636 0.05 1 303 33 33 HIS N N 119.265 0.05 1 304 34 34 ILE H H 7.786 0.02 1 305 34 34 ILE HA H 3.852 0.02 1 306 34 34 ILE HB H 2.400 0.02 1 307 34 34 ILE HD1 H 0.700 0.02 1 308 34 34 ILE HG12 H 1.435 0.02 2 309 34 34 ILE HG13 H 1.602 0.02 2 310 34 34 ILE HG2 H 0.954 0.02 1 311 34 34 ILE CA C 60.758 0.05 1 312 34 34 ILE CB C 33.280 0.05 1 313 34 34 ILE CD1 C 8.840 0.05 1 314 34 34 ILE CG1 C 25.318 0.05 1 315 34 34 ILE CG2 C 15.352 0.05 1 316 34 34 ILE N N 118.760 0.05 1 317 35 35 VAL H H 7.720 0.02 1 318 35 35 VAL HA H 3.790 0.02 1 319 35 35 VAL HB H 2.075 0.02 1 320 35 35 VAL HG1 H 0.989 0.02 1 321 35 35 VAL HG2 H 1.002 0.02 1 322 35 35 VAL CA C 63.825 0.05 1 323 35 35 VAL CB C 29.499 0.05 1 324 35 35 VAL CG1 C 19.533 0.05 2 325 35 35 VAL CG2 C 19.370 0.05 2 326 35 35 VAL N N 120.390 0.05 1 327 36 36 TRP H H 8.128 0.02 1 328 36 36 TRP HA H 4.225 0.02 1 329 36 36 TRP HB2 H 3.475 0.02 2 330 36 36 TRP HB3 H 3.440 0.02 2 331 36 36 TRP HD1 H 7.311 0.02 1 332 36 36 TRP HE1 H 10.340 0.02 1 333 36 36 TRP HH2 H 7.444 0.02 1 334 36 36 TRP HZ2 H 7.444 0.02 1 335 36 36 TRP HZ3 H 6.805 0.02 1 336 36 36 TRP CA C 58.844 0.05 1 337 36 36 TRP CB C 26.327 0.05 1 338 36 36 TRP CD1 C 125.116 0.05 1 339 36 36 TRP CH2 C 121.672 0.05 1 340 36 36 TRP CZ2 C 111.555 0.05 1 341 36 36 TRP CZ3 C 118.272 0.05 1 342 36 36 TRP N N 118.890 0.05 1 343 36 36 TRP NE1 N 129.904 0.05 1 344 37 37 ALA H H 7.941 0.02 1 345 37 37 ALA HA H 3.734 0.02 1 346 37 37 ALA HB H 1.612 0.02 1 347 37 37 ALA CA C 52.564 0.05 1 348 37 37 ALA N N 120.061 0.05 1 349 38 38 ALA H H 8.464 0.02 1 350 38 38 ALA HA H 3.859 0.02 1 351 38 38 ALA HB H 1.470 0.02 1 352 38 38 ALA CA C 52.653 0.05 1 353 38 38 ALA CB C 15.279 0.05 1 354 38 38 ALA N N 118.456 0.05 1 355 39 39 ASN H H 7.756 0.02 1 356 39 39 ASN HA H 4.482 0.02 1 357 39 39 ASN HB2 H 2.901 0.02 2 358 39 39 ASN HB3 H 2.756 0.02 2 359 39 39 ASN HD22 H 6.894 0.02 2 360 39 39 ASN CA C 52.662 0.05 1 361 39 39 ASN CB C 36.265 0.05 1 362 39 39 ASN N N 114.016 0.05 1 363 39 39 ASN ND2 N 112.298 0.05 1 364 40 40 LYS H H 7.614 0.02 1 365 40 40 LYS HA H 4.115 0.02 1 366 40 40 LYS HB2 H 1.654 0.02 2 367 40 40 LYS HD2 H 1.300 0.02 2 368 40 40 LYS HE2 H 2.385 0.02 2 369 40 40 LYS HG2 H 1.276 0.02 2 370 40 40 LYS CA C 52.217 0.05 1 371 40 40 LYS CB C 30.109 0.05 1 372 40 40 LYS CD C 24.893 0.05 1 373 40 40 LYS CE C 39.498 0.05 1 374 40 40 LYS CG C 25.221 0.05 1 375 40 40 LYS N N 117.600 0.05 1 376 41 41 LEU H H 7.540 0.02 1 377 41 41 LEU HA H 4.046 0.02 1 378 41 41 LEU HB2 H 1.807 0.02 2 379 41 41 LEU HB3 H 1.705 0.02 2 380 41 41 LEU HD1 H 0.866 0.02 1 381 41 41 LEU HD2 H 0.858 0.02 1 382 41 41 LEU HG H 2.036 0.02 1 383 41 41 LEU CA C 55.692 0.05 1 384 41 41 LEU CB C 38.314 0.05 1 385 41 41 LEU CD1 C 24.024 0.05 1 386 41 41 LEU CD2 C 21.133 0.05 1 387 41 41 LEU CG C 23.594 0.05 1 388 41 41 LEU N N 117.725 0.05 1 389 42 42 ASP H H 7.987 0.02 1 390 42 42 ASP HA H 4.368 0.02 1 391 42 42 ASP HB2 H 2.754 0.02 2 392 42 42 ASP HB3 H 2.676 0.02 2 393 42 42 ASP CA C 54.887 0.05 1 394 42 42 ASP CB C 38.554 0.05 1 395 42 42 ASP N N 118.875 0.05 1 396 43 43 ARG H H 7.565 0.02 1 397 43 43 ARG HA H 3.997 0.02 1 398 43 43 ARG HB2 H 1.458 0.02 2 399 43 43 ARG HB3 H 1.587 0.02 2 400 43 43 ARG HD2 H 2.984 0.02 2 401 43 43 ARG HG2 H 1.365 0.02 2 402 43 43 ARG CA C 55.160 0.05 1 403 43 43 ARG CB C 26.574 0.05 1 404 43 43 ARG CD C 40.200 0.05 1 405 43 43 ARG CG C 23.907 0.05 1 406 43 43 ARG N N 118.320 0.05 1 407 44 44 PHE H H 7.545 0.02 1 408 44 44 PHE HA H 4.453 0.02 1 409 44 44 PHE HB2 H 2.701 0.02 2 410 44 44 PHE HB3 H 3.394 0.02 2 411 44 44 PHE HD2 H 7.215 0.02 3 412 44 44 PHE CA C 54.596 0.05 1 413 44 44 PHE CB C 37.608 0.05 1 414 44 44 PHE CD2 C 129.008 0.05 1 415 44 44 PHE N N 115.750 0.05 1 416 45 45 GLY H H 7.884 0.02 1 417 45 45 GLY HA2 H 3.933 0.02 2 418 45 45 GLY HA3 H 3.876 0.02 2 419 45 45 GLY CA C 43.374 0.05 1 420 45 45 GLY N N 107.574 0.05 1 421 46 46 LEU H H 7.1265 0.02 1 422 46 46 LEU HA H 4.580 0.02 1 423 46 46 LEU HB2 H 1.760 0.02 2 424 46 46 LEU HB3 H 1.243 0.02 2 425 46 46 LEU HD1 H 0.877 0.02 1 426 46 46 LEU HD2 H 0.849 0.02 1 427 46 46 LEU HG H 1.618 0.02 1 428 46 46 LEU CA C 50.164 0.05 1 429 46 46 LEU CB C 41.618 0.05 1 430 46 46 LEU CD1 C 24.166 0.05 2 431 46 46 LEU CD2 C 20.306 0.05 2 432 46 46 LEU CG C 23.728 0.05 1 433 46 46 LEU N N 119.750 0.05 1 434 47 47 ALA H H 7.781 0.02 1 435 47 47 ALA HA H 4.324 0.02 1 436 47 47 ALA HB H 1.412 0.02 1 437 47 47 ALA CA C 52.041 0.05 1 438 47 47 ALA CB C 17.085 0.05 1 439 47 47 ALA N N 124.812 0.05 1 440 48 48 GLU H H 8.592 0.02 1 441 48 48 GLU HA H 3.935 0.02 1 442 48 48 GLU HB2 H 2.108 0.02 2 443 48 48 GLU HB3 H 2.004 0.02 2 444 48 48 GLU HG2 H 2.296 0.02 2 445 48 48 GLU HG3 H 2.229 0.02 2 446 48 48 GLU CA C 56.739 0.05 1 447 48 48 GLU CB C 26.847 0.05 1 448 48 48 GLU CG C 33.473 0.05 1 449 48 48 GLU N N 121.062 0.05 1 450 49 49 SER H H 7.858 0.02 1 451 49 49 SER HA H 4.157 0.02 1 452 49 49 SER HB2 H 3.895 0.02 2 453 49 49 SER CA C 57.373 0.05 1 454 49 49 SER CB C 59.587 0.05 1 455 49 49 SER N N 111.169 0.05 1 456 50 50 LEU H H 7.855 0.02 1 457 50 50 LEU HA H 4.028 0.02 1 458 50 50 LEU HB2 H 1.874 0.02 2 459 50 50 LEU HB3 H 1.572 0.02 2 460 50 50 LEU HD1 H 0.951 0.02 1 461 50 50 LEU HD2 H 0.951 0.02 1 462 50 50 LEU HG H 1.826 0.02 1 463 50 50 LEU CA C 54.929 0.05 1 464 50 50 LEU CB C 38.904 0.05 1 465 50 50 LEU CD1 C 23.590 0.05 1 466 50 50 LEU CD2 C 20.077 0.05 1 467 50 50 LEU CG C 25.095 0.05 1 468 50 50 LEU N N 124.500 0.05 1 469 51 51 LEU H H 7.512 0.02 1 470 51 51 LEU HA H 4.122 0.02 1 471 51 51 LEU HB2 H 1.506 0.02 2 472 51 51 LEU HB3 H 1.923 0.02 2 473 51 51 LEU HD1 H 0.882 0.02 1 474 51 51 LEU HD2 H 0.903 0.02 1 475 51 51 LEU HG H 1.690 0.02 1 476 51 51 LEU CA C 53.190 0.05 1 477 51 51 LEU CB C 40.226 0.05 1 478 51 51 LEU CD1 C 21.326 0.05 1 479 51 51 LEU CD2 C 23.239 0.05 1 480 51 51 LEU CG C 24.042 0.05 1 481 51 51 LEU N N 111.612 0.05 1 482 52 52 GLU H H 7.418 0.02 1 483 52 52 GLU HA H 3.899 0.02 1 484 52 52 GLU HB2 H 2.116 0.02 2 485 52 52 GLU HG2 H 2.291 0.02 2 486 52 52 GLU HG3 H 2.275 0.02 2 487 52 52 GLU CA C 54.757 0.05 1 488 52 52 GLU CB C 27.642 0.05 1 489 52 52 GLU CG C 34.538 0.05 1 490 52 52 GLU N N 112.631 0.05 1 491 53 53 SER H H 7.423 0.02 1 492 53 53 SER HA H 3.955 0.02 1 493 53 53 SER HB2 H 4.060 0.02 2 494 53 53 SER HB3 H 3.658 0.02 2 495 53 53 SER CA C 53.305 0.05 1 496 53 53 SER CB C 65.162 0.05 1 497 53 53 SER N N 110.220 0.05 1 498 54 54 LYS H H 9.017 0.02 1 499 54 54 LYS HA H 3.668 0.02 1 500 54 54 LYS HB2 H 1.526 0.02 2 501 54 54 LYS HB3 H 1.366 0.02 2 502 54 54 LYS HD2 H 1.193 0.02 2 503 54 54 LYS HE2 H 2.715 0.02 2 504 54 54 LYS HG2 H 1.116 0.02 2 505 54 54 LYS CA C 57.687 0.05 1 506 54 54 LYS CB C 30.076 0.05 1 507 54 54 LYS CD C 27.170 0.05 1 508 54 54 LYS CE C 38.849 0.05 1 509 54 54 LYS CG C 21.291 0.05 1 510 54 54 LYS N N 123.278 0.05 1 511 55 55 GLU H H 9.140 0.02 1 512 55 55 GLU HA H 4.034 0.02 1 513 55 55 GLU HB2 H 2.013 0.02 2 514 55 55 GLU HB3 H 1.918 0.02 2 515 55 55 GLU HG2 H 2.452 0.02 2 516 55 55 GLU CA C 57.617 0.05 1 517 55 55 GLU CB C 25.878 0.05 1 518 55 55 GLU CG C 34.403 0.05 1 519 55 55 GLU N N 118.452 0.05 1 520 56 56 GLY H H 8.460 0.02 1 521 56 56 GLY HA2 H 4.622 0.02 2 522 56 56 GLY HA3 H 3.854 0.02 2 523 56 56 GLY CA C 45.547 0.05 1 524 56 56 GLY N N 111.298 0.05 1 525 57 57 CYS H H 8.282 0.02 1 526 57 57 CYS HA H 4.109 0.02 1 527 57 57 CYS HB2 H 2.578 0.02 2 528 57 57 CYS HB3 H 3.591 0.02 2 529 57 57 CYS CA C 61.904 0.05 1 530 57 57 CYS CB C 45.098 0.05 1 531 57 57 CYS N N 119.187 0.05 1 532 58 58 GLN H H 8.680 0.02 1 533 58 58 GLN HA H 3.777 0.02 1 534 58 58 GLN HB2 H 2.398 0.02 2 535 58 58 GLN HE21 H 7.592 0.02 2 536 58 58 GLN HE22 H 6.967 0.02 2 537 58 58 GLN HG2 H 2.408 0.02 2 538 58 58 GLN HG3 H 2.348 0.02 2 539 58 58 GLN CA C 57.611 0.05 1 540 58 58 GLN CB C 25.094 0.05 1 541 58 58 GLN CG C 31.456 0.05 1 542 58 58 GLN N N 120.125 0.05 1 543 58 58 GLN NE2 N 111.182 0.05 1 544 59 59 LYS H H 7.766 0.02 1 545 59 59 LYS HA H 4.101 0.02 1 546 59 59 LYS HB2 H 2.224 0.02 2 547 59 59 LYS HB3 H 2.101 0.02 2 548 59 59 LYS HD2 H 1.695 0.02 2 549 59 59 LYS HE2 H 2.935 0.02 2 550 59 59 LYS HG2 H 1.420 0.02 2 551 59 59 LYS CA C 57.495 0.05 1 552 59 59 LYS CB C 28.840 0.05 1 553 59 59 LYS CD C 24.507 0.05 1 554 59 59 LYS CE C 39.247 0.05 1 555 59 59 LYS CG C 22.706 0.05 1 556 59 59 LYS N N 121.375 0.05 1 557 60 60 ILE H H 7.796 0.02 1 558 60 60 ILE HA H 3.732 0.02 1 559 60 60 ILE HB H 2.081 0.02 1 560 60 60 ILE HD1 H 0.855 0.02 1 561 60 60 ILE HG12 H 0.919 0.02 2 562 60 60 ILE HG13 H 2.101 0.02 2 563 60 60 ILE HG2 H 0.819 0.02 1 564 60 60 ILE CA C 62.795 0.05 1 565 60 60 ILE CB C 35.437 0.05 1 566 60 60 ILE CD1 C 12.734 0.05 1 567 60 60 ILE CG1 C 25.745 0.05 1 568 60 60 ILE CG2 C 15.755 0.05 1 569 60 60 ILE N N 117.312 0.05 1 570 61 61 LEU H H 8.430 0.02 1 571 61 61 LEU HA H 3.844 0.02 1 572 61 61 LEU HB2 H 1.763 0.02 2 573 61 61 LEU HB3 H 1.180 0.02 2 574 61 61 LEU HD1 H 0.431 0.02 1 575 61 61 LEU HD2 H 0.265 0.02 1 576 61 61 LEU HG H 1.750 0.02 1 577 61 61 LEU CA C 55.854 0.05 1 578 61 61 LEU CB C 39.354 0.05 1 579 61 61 LEU CD1 C 23.463 0.05 2 580 61 61 LEU CD2 C 21.791 0.05 2 581 61 61 LEU CG C 23.924 0.05 1 582 61 61 LEU N N 117.625 0.05 1 583 62 62 THR H H 8.135 0.02 1 584 62 62 THR HA H 3.991 0.02 1 585 62 62 THR HB H 4.350 0.02 1 586 62 62 THR HG2 H 1.315 0.02 1 587 62 62 THR CA C 63.844 0.05 1 588 62 62 THR CB C 66.657 0.05 1 589 62 62 THR CG2 C 18.851 0.05 1 590 62 62 THR N N 112.937 0.05 1 591 63 63 VAL H H 7.516 0.02 1 592 63 63 VAL HA H 3.716 0.02 1 593 63 63 VAL HB H 2.213 0.02 1 594 63 63 VAL HG1 H 1.087 0.02 1 595 63 63 VAL HG2 H 0.904 0.02 1 596 63 63 VAL CA C 63.263 0.05 1 597 63 63 VAL CB C 29.353 0.05 1 598 63 63 VAL CG1 C 20.174 0.05 2 599 63 63 VAL CG2 C 18.616 0.05 2 600 63 63 VAL N N 121.375 0.05 1 601 64 64 LEU H H 8.120 0.02 1 602 64 64 LEU HA H 4.130 0.02 1 603 64 64 LEU HB2 H 1.943 0.02 2 604 64 64 LEU HB3 H 1.305 0.02 2 605 64 64 LEU HD1 H 0.564 0.02 1 606 64 64 LEU HD2 H 0.274 0.02 1 607 64 64 LEU HG H 1.886 0.02 1 608 64 64 LEU CA C 54.181 0.05 1 609 64 64 LEU CB C 41.152 0.05 1 610 64 64 LEU CD1 C 23.772 0.05 2 611 64 64 LEU CD2 C 18.585 0.05 2 612 64 64 LEU CG C 23.369 0.05 1 613 64 64 LEU N N 114.500 0.05 1 614 65 65 ASP H H 8.223 0.02 1 615 65 65 ASP HA H 4.233 0.02 1 616 65 65 ASP HB2 H 3.080 0.02 2 617 65 65 ASP HB3 H 2.665 0.02 2 618 65 65 ASP CA C 57.009 0.05 1 619 65 65 ASP CB C 36.997 0.05 1 620 65 65 ASP N N 117.729 0.05 1 621 66 66 PRO HA H 4.391 0.02 1 622 66 66 PRO HB2 H 2.306 0.02 2 623 66 66 PRO HD2 H 3.630 0.02 2 624 66 66 PRO HD3 H 3.599 0.02 2 625 66 66 PRO HG2 H 1.995 0.02 2 626 66 66 PRO CA C 62.717 0.05 1 627 66 66 PRO CB C 28.762 0.05 1 628 66 66 PRO CD C 47.615 0.05 1 629 66 66 PRO CG C 25.673 0.05 1 630 67 67 MET H H 7.899 0.02 1 631 67 67 MET HA H 4.228 0.02 1 632 67 67 MET HB2 H 2.133 0.02 2 633 67 67 MET HE H 2.153 0.02 1 634 67 67 MET HG2 H 2.562 0.02 2 635 67 67 MET CA C 53.472 0.05 1 636 67 67 MET CB C 31.993 0.05 1 637 67 67 MET CE C 15.089 0.05 1 638 67 67 MET CG C 30.132 0.05 1 639 67 67 MET N N 114.187 0.05 1 640 68 68 VAL H H 7.265 0.02 1 641 68 68 VAL HA H 3.387 0.02 1 642 68 68 VAL HB H 1.969 0.02 1 643 68 68 VAL HG1 H 0.562 0.02 1 644 68 68 VAL HG2 H 0.324 0.02 1 645 68 68 VAL CA C 65.254 0.05 1 646 68 68 VAL CB C 27.002 0.05 1 647 68 68 VAL CG1 C 18.908 0.05 2 648 68 68 VAL CG2 C 20.455 0.05 2 649 68 68 VAL N N 119.500 0.05 1 650 69 69 PRO HA H 4.249 0.02 1 651 69 69 PRO HB2 H 1.813 0.02 2 652 69 69 PRO HB3 H 2.352 0.02 2 653 69 69 PRO HD2 H 3.431 0.02 2 654 69 69 PRO HG2 H 1.855 0.02 2 655 69 69 PRO CA C 63.917 0.05 1 656 69 69 PRO CB C 28.903 0.05 1 657 69 69 PRO CD C 47.097 0.05 1 658 69 69 PRO CG C 25.768 0.05 1 659 70 70 THR H H 7.103 0.02 1 660 70 70 THR HA H 4.584 0.02 1 661 70 70 THR HB H 4.573 0.02 1 662 70 70 THR HG2 H 1.119 0.02 1 663 70 70 THR CA C 57.376 0.05 1 664 70 70 THR CB C 66.379 0.05 1 665 70 70 THR CG2 C 18.879 0.05 1 666 70 70 THR N N 122.937 0.05 1 667 71 71 GLY H H 7.825 0.02 1 668 71 71 GLY HA2 H 4.365 0.02 2 669 71 71 GLY HA3 H 3.626 0.02 2 670 71 71 GLY CA C 42.707 0.05 1 671 71 71 GLY N N 111.062 0.05 1 672 72 72 SER H H 8.282 0.02 1 673 72 72 SER HA H 4.591 0.02 1 674 72 72 SER HB2 H 4.232 0.02 2 675 72 72 SER CA C 54.790 0.05 1 676 72 72 SER CB C 59.700 0.05 1 677 72 72 SER N N 115.125 0.05 1 678 73 73 GLU H H 8.975 0.02 1 679 73 73 GLU HA H 4.556 0.02 1 680 73 73 GLU HB2 H 2.112 0.02 2 681 73 73 GLU HB3 H 2.112 0.02 2 682 73 73 GLU HG2 H 2.390 0.02 2 683 73 73 GLU CA C 55.077 0.05 1 684 73 73 GLU CB C 26.392 0.05 1 685 73 73 GLU CG C 33.052 0.05 1 686 73 73 GLU N N 120.437 0.05 1 687 74 74 ASN HA H 4.736 0.02 1 688 74 74 ASN HB2 H 2.961 0.02 2 689 74 74 ASN HB3 H 2.845 0.02 2 690 74 74 ASN CA C 53.286 0.05 1 691 74 74 ASN CB C 35.922 0.05 1 692 75 75 LEU H H 7.860 0.02 1 693 75 75 LEU HA H 4.113 0.02 1 694 75 75 LEU HB2 H 1.926 0.02 2 695 75 75 LEU HB3 H 1.828 0.02 2 696 75 75 LEU HD1 H 0.889 0.02 1 697 75 75 LEU HD2 H 0.894 0.02 1 698 75 75 LEU HG H 1.637 0.02 1 699 75 75 LEU CA C 56.309 0.05 1 700 75 75 LEU CB C 38.849 0.05 1 701 75 75 LEU CD1 C 23.039 0.05 2 702 75 75 LEU CD2 C 22.953 0.05 2 703 75 75 LEU CG C 25.691 0.05 1 704 75 75 LEU N N 123.722 0.05 1 705 76 76 LYS H H 8.208 0.02 1 706 76 76 LYS HA H 3.879 0.02 1 707 76 76 LYS HB2 H 1.942 0.02 2 708 76 76 LYS HB3 H 1.942 0.02 2 709 76 76 LYS HD2 H 1.658 0.02 2 710 76 76 LYS HE2 H 2.942 0.02 2 711 76 76 LYS HG2 H 1.516 0.02 2 712 76 76 LYS HG3 H 1.395 0.02 2 713 76 76 LYS CA C 58.272 0.05 1 714 76 76 LYS CB C 29.537 0.05 1 715 76 76 LYS CD C 27.044 0.05 1 716 76 76 LYS CE C 39.378 0.05 1 717 76 76 LYS CG C 23.903 0.05 1 718 76 76 LYS N N 119.500 0.05 1 719 77 77 SER H H 8.542 0.02 1 720 77 77 SER HA H 4.344 0.02 1 721 77 77 SER HB2 H 4.210 0.02 2 722 77 77 SER HB3 H 3.957 0.02 2 723 77 77 SER CA C 59.589 0.05 1 724 77 77 SER CB C 60.393 0.05 1 725 77 77 SER N N 114.312 0.05 1 726 78 78 LEU H H 8.465 0.02 1 727 78 78 LEU HA H 4.150 0.02 1 728 78 78 LEU HB2 H 2.351 0.02 2 729 78 78 LEU HB3 H 1.691 0.02 2 730 78 78 LEU HD1 H 0.907 0.02 1 731 78 78 LEU HD2 H 0.826 0.02 1 732 78 78 LEU HG H 1.398 0.02 1 733 78 78 LEU CA C 56.389 0.05 1 734 78 78 LEU CB C 39.363 0.05 1 735 78 78 LEU CD1 C 21.391 0.05 2 736 78 78 LEU CD2 C 23.340 0.05 2 737 78 78 LEU CG C 24.590 0.05 1 738 78 78 LEU N N 125.527 0.05 1 739 79 79 PHE H H 8.629 0.02 1 740 79 79 PHE HA H 3.657 0.02 1 741 79 79 PHE HB2 H 3.280 0.02 2 742 79 79 PHE HB3 H 2.791 0.02 2 743 79 79 PHE HD1 H 7.120 0.02 1 744 79 79 PHE HE1 H 7.120 0.02 1 745 79 79 PHE CA C 60.124 0.05 1 746 79 79 PHE CB C 37.032 0.05 1 747 79 79 PHE CD1 C 129.352 0.05 1 748 79 79 PHE CE1 C 129.250 0.05 1 749 79 79 PHE N N 119.532 0.05 1 750 80 80 ASN H H 8.754 0.02 1 751 80 80 ASN HA H 4.202 0.02 1 752 80 80 ASN HB2 H 3.328 0.02 2 753 80 80 ASN HB3 H 2.710 0.02 2 754 80 80 ASN HD21 H 7.649 0.02 2 755 80 80 ASN HD22 H 6.822 0.02 2 756 80 80 ASN CA C 53.829 0.05 1 757 80 80 ASN CB C 35.617 0.05 1 758 80 80 ASN N N 118.875 0.05 1 759 80 80 ASN ND2 N 107.659 0.05 1 760 81 81 THR H H 8.267 0.02 1 761 81 81 THR HA H 3.768 0.02 1 762 81 81 THR HB H 4.479 0.02 1 763 81 81 THR HG2 H 1.218 0.02 1 764 81 81 THR CA C 64.957 0.05 1 765 81 81 THR CB C 65.869 0.05 1 766 81 81 THR CG2 C 18.664 0.05 1 767 81 81 THR N N 115.437 0.05 1 768 82 82 VAL H H 8.366 0.02 1 769 82 82 VAL HA H 3.526 0.02 1 770 82 82 VAL HB H 2.003 0.02 1 771 82 82 VAL HG1 H 0.910 0.02 1 772 82 82 VAL HG2 H 0.948 0.02 1 773 82 82 VAL CA C 66.346 0.05 1 774 82 82 VAL CB C 27.846 0.05 1 775 82 82 VAL CG1 C 20.384 0.05 2 776 82 82 VAL CG2 C 20.461 0.05 2 777 82 82 VAL N N 120.944 0.05 1 778 83 83 CYS H H 8.120 0.02 1 779 83 83 CYS HA H 3.927 0.02 1 780 83 83 CYS HB2 H 3.400 0.02 2 781 83 83 CYS HB3 H 2.014 0.02 2 782 83 83 CYS CA C 62.762 0.05 1 783 83 83 CYS CB C 43.856 0.05 1 784 83 83 CYS N N 118.875 0.05 1 785 84 84 VAL H H 7.221 0.02 1 786 84 84 VAL HA H 3.222 0.02 1 787 84 84 VAL HB H 1.976 0.02 1 788 84 84 VAL HG1 H 0.763 0.02 1 789 84 84 VAL HG2 H 0.743 0.02 1 790 84 84 VAL CA C 64.758 0.05 1 791 84 84 VAL CB C 28.399 0.05 1 792 84 84 VAL CG1 C 20.363 0.05 2 793 84 84 VAL CG2 C 20.363 0.05 2 794 84 84 VAL N N 119.812 0.05 1 795 85 85 ILE H H 7.869 0.02 1 796 85 85 ILE HA H 3.174 0.02 1 797 85 85 ILE HB H 1.872 0.02 1 798 85 85 ILE HG12 H 1.741 0.02 2 799 85 85 ILE HG13 H 0.768 0.02 2 800 85 85 ILE HG2 H 0.874 0.02 1 801 85 85 ILE CA C 63.253 0.05 1 802 85 85 ILE CB C 34.873 0.05 1 803 85 85 ILE CG1 C 25.609 0.05 1 804 85 85 ILE CG2 C 16.398 0.05 1 805 85 85 ILE N N 118.250 0.05 1 806 86 86 TRP H H 8.916 0.02 1 807 86 86 TRP HA H 3.751 0.02 1 808 86 86 TRP HB2 H 3.643 0.02 2 809 86 86 TRP HB3 H 2.939 0.02 2 810 86 86 TRP HD1 H 7.186 0.02 1 811 86 86 TRP HE1 H 10.066 0.02 1 812 86 86 TRP HZ2 H 6.836 0.02 1 813 86 86 TRP HZ3 H 6.689 0.02 1 814 86 86 TRP CA C 61.892 0.05 1 815 86 86 TRP CB C 27.031 0.05 1 816 86 86 TRP CD1 C 122.719 0.05 1 817 86 86 TRP CZ2 C 110.151 0.05 1 818 86 86 TRP CZ3 C 118.221 0.05 1 819 86 86 TRP N N 119.812 0.05 1 820 86 86 TRP NE1 N 127.937 0.05 1 821 87 87 CYS H H 7.752 0.02 1 822 87 87 CYS HA H 3.869 0.02 1 823 87 87 CYS HB2 H 3.297 0.02 2 824 87 87 CYS HB3 H 3.070 0.02 2 825 87 87 CYS CA C 62.709 0.05 1 826 87 87 CYS CB C 43.896 0.05 1 827 87 87 CYS N N 114.500 0.05 1 828 88 88 ILE H H 7.693 0.02 1 829 88 88 ILE HA H 3.740 0.02 1 830 88 88 ILE HB H 1.754 0.02 1 831 88 88 ILE HD1 H 0.552 0.02 1 832 88 88 ILE HG12 H 0.932 0.02 2 833 88 88 ILE HG13 H 1.513 0.02 2 834 88 88 ILE HG2 H 0.704 0.02 1 835 88 88 ILE CA C 61.697 0.05 1 836 88 88 ILE CB C 34.509 0.05 1 837 88 88 ILE CD1 C 10.789 0.05 1 838 88 88 ILE CG1 C 25.623 0.05 1 839 88 88 ILE CG2 C 14.670 0.05 1 840 88 88 ILE N N 120.125 0.05 1 841 89 89 HIS H H 8.132 0.02 1 842 89 89 HIS HA H 4.372 0.02 1 843 89 89 HIS HB2 H 2.843 0.02 2 844 89 89 HIS HB3 H 2.736 0.02 2 845 89 89 HIS HD2 H 6.596 0.02 1 846 89 89 HIS HE1 H 7.544 0.02 1 847 89 89 HIS CA C 56.290 0.05 1 848 89 89 HIS CB C 28.337 0.05 1 849 89 89 HIS CD2 C 115.735 0.05 1 850 89 89 HIS CE1 C 135.778 0.05 1 851 89 89 HIS N N 119.546 0.05 1 852 90 90 ALA H H 8.356 0.02 1 853 90 90 ALA HA H 3.762 0.02 1 854 90 90 ALA HB H 0.341 0.02 1 855 90 90 ALA CA C 49.495 0.05 1 856 90 90 ALA CB C 15.702 0.05 1 857 90 90 ALA N N 119.812 0.05 1 858 91 91 GLU H H 7.486 0.02 1 859 91 91 GLU HA H 3.773 0.02 1 860 91 91 GLU HB2 H 2.130 0.02 2 861 91 91 GLU HG2 H 2.134 0.02 2 862 91 91 GLU CA C 54.561 0.05 1 863 91 91 GLU CB C 23.894 0.05 1 864 91 91 GLU CG C 34.454 0.05 1 865 91 91 GLU N N 113.875 0.05 1 866 92 92 GLU H H 8.120 0.02 1 867 92 92 GLU HA H 4.383 0.02 1 868 92 92 GLU HB2 H 1.988 0.02 2 869 92 92 GLU HB3 H 1.542 0.02 2 870 92 92 GLU HG2 H 2.108 0.02 2 871 92 92 GLU CA C 52.175 0.05 1 872 92 92 GLU CB C 27.570 0.05 1 873 92 92 GLU CG C 33.279 0.05 1 874 92 92 GLU N N 118.562 0.05 1 875 93 93 LYS H H 8.385 0.02 1 876 93 93 LYS HA H 4.251 0.02 1 877 93 93 LYS HB2 H 1.733 0.02 2 878 93 93 LYS HD2 H 1.619 0.02 2 879 93 93 LYS HE2 H 3.178 0.02 2 880 93 93 LYS HG2 H 1.395 0.02 2 881 93 93 LYS CA C 53.165 0.05 1 882 93 93 LYS CB C 28.678 0.05 1 883 93 93 LYS CD C 25.607 0.05 1 884 93 93 LYS CE C 40.725 0.05 1 885 93 93 LYS CG C 21.451 0.05 1 886 93 93 LYS N N 124.500 0.05 1 887 94 94 VAL H H 8.223 0.02 1 888 94 94 VAL HA H 4.537 0.02 1 889 94 94 VAL HB H 2.073 0.02 1 890 94 94 VAL HG1 H 0.896 0.02 1 891 94 94 VAL HG2 H 0.831 0.02 1 892 94 94 VAL CA C 56.914 0.05 1 893 94 94 VAL CB C 33.055 0.05 1 894 94 94 VAL CG1 C 19.950 0.05 2 895 94 94 VAL CG2 C 15.921 0.05 2 896 94 94 VAL N N 117.937 0.05 1 897 95 95 LYS H H 9.181 0.02 1 898 95 95 LYS HA H 4.517 0.02 1 899 95 95 LYS HB2 H 1.892 0.02 2 900 95 95 LYS HD2 H 1.721 0.02 2 901 95 95 LYS HE2 H 3.001 0.02 2 902 95 95 LYS HG2 H 1.492 0.02 2 903 95 95 LYS CA C 53.787 0.05 1 904 95 95 LYS CB C 31.725 0.05 1 905 95 95 LYS CD C 26.349 0.05 1 906 95 95 LYS CE C 39.403 0.05 1 907 95 95 LYS CG C 22.746 0.05 1 908 95 95 LYS N N 118.250 0.05 1 909 96 96 ASP H H 7.486 0.02 1 910 96 96 ASP HA H 5.736 0.02 1 911 96 96 ASP HB2 H 2.210 0.02 2 912 96 96 ASP HB3 H 2.884 0.02 2 913 96 96 ASP CA C 50.499 0.05 1 914 96 96 ASP CB C 41.916 0.05 1 915 96 96 ASP N N 112.625 0.05 1 916 97 97 THR H H 7.383 0.02 1 917 97 97 THR HA H 3.605 0.02 1 918 97 97 THR HB H 4.121 0.02 1 919 97 97 THR HG2 H 1.306 0.02 1 920 97 97 THR CA C 63.722 0.05 1 921 97 97 THR CB C 67.601 0.05 1 922 97 97 THR CG2 C 20.189 0.05 1 923 97 97 THR N N 110.437 0.05 1 924 98 98 GLU H H 8.194 0.02 1 925 98 98 GLU HA H 4.100 0.02 1 926 98 98 GLU HB2 H 2.122 0.02 2 927 98 98 GLU HB3 H 2.016 0.02 2 928 98 98 GLU HG2 H 1.921 0.02 2 929 98 98 GLU HG3 H 2.219 0.02 2 930 98 98 GLU CA C 56.481 0.05 1 931 98 98 GLU CB C 25.735 0.05 1 932 98 98 GLU CG C 36.812 0.05 1 933 98 98 GLU N N 119.187 0.05 1 934 99 99 GLY H H 7.965 0.02 1 935 99 99 GLY HA2 H 3.852 0.02 2 936 99 99 GLY HA3 H 4.236 0.02 2 937 99 99 GLY CA C 44.520 0.05 1 938 99 99 GLY N N 106.062 0.05 1 939 100 100 ALA H H 7.516 0.02 1 940 100 100 ALA HA H 4.465 0.02 1 941 100 100 ALA HB H 1.399 0.02 1 942 100 100 ALA CA C 52.044 0.05 1 943 100 100 ALA CB C 17.066 0.05 1 944 100 100 ALA N N 122.625 0.05 1 945 101 101 LYS H H 8.179 0.02 1 946 101 101 LYS HA H 3.871 0.02 1 947 101 101 LYS HB2 H 1.989 0.02 2 948 101 101 LYS HB3 H 1.880 0.02 2 949 101 101 LYS HD2 H 1.763 0.02 2 950 101 101 LYS HE2 H 2.999 0.02 2 951 101 101 LYS HG2 H 1.772 0.02 2 952 101 101 LYS CA C 57.209 0.05 1 953 101 101 LYS CB C 29.864 0.05 1 954 101 101 LYS CD C 26.925 0.05 1 955 101 101 LYS CE C 39.072 0.05 1 956 101 101 LYS CG C 21.884 0.05 1 957 101 101 LYS N N 117.312 0.05 1 958 102 102 GLN H H 7.810 0.02 1 959 102 102 GLN HA H 4.048 0.02 1 960 102 102 GLN HB2 H 2.207 0.02 2 961 102 102 GLN HB3 H 2.153 0.02 2 962 102 102 GLN HG2 H 2.578 0.02 2 963 102 102 GLN HG3 H 2.406 0.02 2 964 102 102 GLN CA C 56.416 0.05 1 965 102 102 GLN CB C 25.800 0.05 1 966 102 102 GLN CG C 31.364 0.05 1 967 102 102 GLN N N 117.000 0.05 1 968 103 103 ILE H H 7.575 0.02 1 969 103 103 ILE HA H 3.733 0.02 1 970 103 103 ILE HB H 1.992 0.02 1 971 103 103 ILE HD1 H 0.896 0.02 1 972 103 103 ILE HG12 H 1.752 0.02 2 973 103 103 ILE HG13 H 1.287 0.02 2 974 103 103 ILE HG2 H 1.097 0.02 1 975 103 103 ILE CA C 61.881 0.05 1 976 103 103 ILE CB C 35.153 0.05 1 977 103 103 ILE CD1 C 10.809 0.05 1 978 103 103 ILE CG1 C 26.389 0.05 1 979 103 103 ILE CG2 C 16.172 0.05 1 980 103 103 ILE N N 119.812 0.05 1 981 104 104 VAL H H 7.943 0.02 1 982 104 104 VAL HA H 2.722 0.02 1 983 104 104 VAL HB H 1.760 0.02 1 984 104 104 VAL HG1 H 0.509 0.02 1 985 104 104 VAL HG2 H 0.509 0.02 1 986 104 104 VAL CA C 64.265 0.05 1 987 104 104 VAL CB C 28.906 0.05 1 988 104 104 VAL CG1 C 18.915 0.05 2 989 104 104 VAL CG2 C 21.420 0.05 2 990 104 104 VAL N N 120.437 0.05 1 991 105 105 ARG H H 8.135 0.02 1 992 105 105 ARG HA H 3.858 0.02 1 993 105 105 ARG HB2 H 2.001 0.02 2 994 105 105 ARG HB3 H 1.869 0.02 2 995 105 105 ARG HD2 H 3.223 0.02 2 996 105 105 ARG HG2 H 1.766 0.02 2 997 105 105 ARG CA C 56.618 0.05 1 998 105 105 ARG CB C 26.359 0.05 1 999 105 105 ARG CD C 40.132 0.05 1 1000 105 105 ARG CG C 24.409 0.05 1 1001 105 105 ARG N N 117.937 0.05 1 1002 106 106 ARG H H 7.383 0.02 1 1003 106 106 ARG HA H 4.017 0.02 1 1004 106 106 ARG HB2 H 1.845 0.02 2 1005 106 106 ARG HB3 H 1.758 0.02 2 1006 106 106 ARG HG2 H 1.768 0.02 2 1007 106 106 ARG HG3 H 1.650 0.02 2 1008 106 106 ARG CA C 56.011 0.05 1 1009 106 106 ARG CB C 27.462 0.05 1 1010 106 106 ARG CG C 24.954 0.05 1 1011 106 106 ARG N N 116.375 0.05 1 1012 107 107 HIS H H 7.707 0.02 1 1013 107 107 HIS HA H 4.370 0.02 1 1014 107 107 HIS HB2 H 2.820 0.02 2 1015 107 107 HIS HB3 H 3.181 0.02 2 1016 107 107 HIS HD2 H 7.026 0.02 1 1017 107 107 HIS CA C 55.559 0.05 1 1018 107 107 HIS CB C 27.654 0.05 1 1019 107 107 HIS CD2 C 118.186 0.05 1 1020 107 107 HIS N N 116.687 0.05 1 1021 108 108 LEU H H 8.032 0.02 1 1022 108 108 LEU HA H 4.123 0.02 1 1023 108 108 LEU HB2 H 1.610 0.02 2 1024 108 108 LEU HB3 H 1.440 0.02 2 1025 108 108 LEU HD1 H 0.750 0.02 1 1026 108 108 LEU HD2 H 0.654 0.02 1 1027 108 108 LEU HG H 1.571 0.02 1 1028 108 108 LEU CA C 53.738 0.05 1 1029 108 108 LEU CB C 38.858 0.05 1 1030 108 108 LEU CD1 C 22.759 0.05 2 1031 108 108 LEU CD2 C 19.557 0.05 2 1032 108 108 LEU CG C 24.008 0.05 1 1033 108 108 LEU N N 119.500 0.05 1 1034 109 109 VAL H H 7.663 0.02 1 1035 109 109 VAL HA H 3.950 0.02 1 1036 109 109 VAL HB H 2.024 0.02 1 1037 109 109 VAL HG1 H 0.854 0.02 1 1038 109 109 VAL HG2 H 0.864 0.02 1 1039 109 109 VAL CA C 60.698 0.05 1 1040 109 109 VAL CB C 29.742 0.05 1 1041 109 109 VAL CG1 C 18.309 0.05 2 1042 109 109 VAL CG2 C 18.328 0.05 2 1043 109 109 VAL N N 117.625 0.05 1 1044 110 110 ALA H H 7.869 0.02 1 1045 110 110 ALA HA H 4.250 0.02 1 1046 110 110 ALA HB H 1.407 0.02 1 1047 110 110 ALA CA C 50.192 0.05 1 1048 110 110 ALA CB C 16.377 0.05 1 1049 110 110 ALA N N 124.812 0.05 1 1050 111 111 GLU H H 8.149 0.02 1 1051 111 111 GLU HA H 4.343 0.02 1 1052 111 111 GLU HB2 H 2.004 0.02 2 1053 111 111 GLU HB3 H 1.889 0.02 2 1054 111 111 GLU HG2 H 2.211 0.02 2 1055 111 111 GLU CA C 54.389 0.05 1 1056 111 111 GLU CB C 27.634 0.05 1 1057 111 111 GLU CG C 33.697 0.05 1 1058 111 111 GLU N N 118.875 0.05 1 1059 112 112 THR H H 8.017 0.02 1 1060 112 112 THR HA H 4.335 0.02 1 1061 112 112 THR HB H 4.245 0.02 1 1062 112 112 THR HG2 H 1.215 0.02 1 1063 112 112 THR CA C 59.555 0.05 1 1064 112 112 THR CB C 67.193 0.05 1 1065 112 112 THR CG2 C 18.989 0.05 1 1066 112 112 THR N N 113.562 0.05 1 1067 113 113 GLY H H 8.356 0.02 1 1068 113 113 GLY HA2 H 4.025 0.02 2 1069 113 113 GLY HA3 H 4.003 0.02 2 1070 113 113 GLY CA C 43.057 0.05 1 1071 113 113 GLY N N 110.750 0.05 1 1072 114 114 THR H H 7.943 0.02 1 1073 114 114 THR HA H 4.259 0.02 1 1074 114 114 THR HB H 4.262 0.02 1 1075 114 114 THR HG2 H 1.210 0.02 1 1076 114 114 THR CA C 59.178 0.05 1 1077 114 114 THR CB C 67.083 0.05 1 1078 114 114 THR CG2 C 18.905 0.05 1 1079 114 114 THR N N 113.250 0.05 1 1080 115 115 ALA H H 8.194 0.02 1 1081 115 115 ALA HA H 4.596 0.02 1 1082 115 115 ALA HB H 1.284 0.02 1 1083 115 115 ALA CA C 47.746 0.05 1 1084 115 115 ALA CB C 15.769 0.05 1 1085 115 115 ALA N N 127.312 0.05 1 1086 116 116 GLU H H 8.259 0.02 1 1087 116 116 GLU HA H 4.258 0.02 1 1088 116 116 GLU N N 119.908 0.05 1 1089 117 117 LYS H H 8.278 0.02 1 1090 117 117 LYS HA H 4.196 0.02 1 1091 117 117 LYS HB2 H 1.930 0.02 2 1092 117 117 LYS CA C 54.038 0.05 1 1093 117 117 LYS CB C 27.641 0.05 1 1094 117 117 LYS N N 119.682 0.05 1 1095 118 118 MET H H 8.179 0.02 1 1096 118 118 MET HA H 4.224 0.02 1 1097 118 118 MET HB2 H 1.742 0.02 2 1098 118 118 MET HB3 H 1.596 0.02 2 1099 118 118 MET CA C 53.866 0.05 1 1100 118 118 MET CB C 30.451 0.05 1 1101 118 118 MET N N 122.000 0.05 1 1102 120 120 SER H H 8.376 0.02 1 1103 120 120 SER N N 115.611 0.05 1 1104 121 121 THR H H 8.090 0.02 1 1105 121 121 THR N N 114.799 0.05 1 1106 122 122 SER H H 8.214 0.02 1 1107 122 122 SER N N 117.793 0.05 1 1108 123 123 ARG H H 8.222 0.02 1 1109 123 123 ARG N N 123.498 0.05 1 1110 125 125 THR H H 8.149 0.02 1 1111 125 125 THR HG2 H 1.179 0.02 1 1112 125 125 THR CG2 C 19.021 0.05 1 1113 125 125 THR N N 114.500 0.05 1 1114 126 126 ALA H H 8.238 0.02 1 1115 126 126 ALA HA H 4.322 0.02 1 1116 126 126 ALA HB H 1.410 0.02 1 1117 126 126 ALA CA C 50.224 0.05 1 1118 126 126 ALA CB C 16.466 0.05 1 1119 126 126 ALA N N 126.062 0.05 1 1120 128 128 SER H H 8.463 0.02 1 1121 128 128 SER N N 116.006 0.05 1 1122 129 129 SER H H 8.311 0.02 1 1123 129 129 SER N N 117.325 0.05 1 1124 130 130 GLU H H 8.346 0.02 1 1125 130 130 GLU N N 122.475 0.05 1 1126 131 131 LYS H H 8.270 0.02 1 1127 131 131 LYS N N 121.693 0.05 1 1128 132 132 GLY H H 8.297 0.02 1 1129 132 132 GLY HA2 H 3.946 0.02 2 1130 132 132 GLY HA3 H 3.899 0.02 2 1131 132 132 GLY CA C 42.769 0.05 1 1132 132 132 GLY N N 109.500 0.05 1 1133 133 133 GLY H H 8.195 0.02 1 1134 133 133 GLY N N 108.095 0.05 1 1135 135 135 TYR H H 8.000 0.02 1 1136 135 135 TYR N N 120.152 0.05 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' '2D 1H-1H NOESY' '3D HNCA' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name PBU _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 PBU H1 H 3.991 0.02 . 2 . 1 PBU H1'1 H 4.277 0.02 . 3 . 1 PBU H1'2 H 4.394 0.02 . 4 . 1 PBU H2 H 4.220 0.02 . 5 . 1 PBU H2' H 5.216 0.02 . 6 . 1 PBU H3 H 3.661 0.02 . 7 . 1 PBU H3'1 H 4.089 0.02 . 8 . 1 PBU H3'2 H 4.114 0.02 . 9 . 1 PBU H4 H 4.322 0.02 . 10 . 1 PBU H5 H 4.044 0.02 . 11 . 1 PBU H6 H 3.920 0.02 . 12 . 1 PBU H11 H 0.865 0.02 . 13 . 1 PBU H12 H 0.865 0.02 . 14 . 1 PBU H13 H 0.865 0.02 . 15 . 1 PBU H81 H 2.349 0.02 . 16 . 1 PBU H82 H 2.349 0.02 . 17 . 1 PBU H91 H 1.565 0.02 . 18 . 1 PBU H92 H 1.565 0.02 . 19 . 1 PBU H121 H 2.386 0.02 . 20 . 1 PBU H122 H 2.386 0.02 . 21 . 1 PBU H131 H 1.582 0.02 . 22 . 1 PBU H132 H 1.582 0.02 . 23 . 1 PBU H141 H 0.851 0.02 . 24 . 1 PBU H142 H 0.851 0.02 . 25 . 1 PBU H143 H 0.851 0.02 . 26 . 1 PBU C1 C 75.792 0.05 . 27 . 1 PBU C1' C 62.945 0.05 . 28 . 1 PBU C2 C 70.759 0.05 . 29 . 1 PBU C2' C 70.889 0.05 . 30 . 1 PBU C3 C 70.330 0.05 . 31 . 1 PBU C3' C 63.872 0.05 . 32 . 1 PBU C4 C 76.887 0.05 . 33 . 1 PBU C5 C 78.318 0.05 . 34 . 1 PBU C6 C 70.932 0.05 . 35 . 1 PBU C7 C 176.135 0.05 . 36 . 1 PBU C8 C 34.199 0.05 . 37 . 1 PBU C9 C 18.002 0.05 . 38 . 1 PBU C10 C 13.540 0.05 . 39 . 1 PBU C12 C 33.990 0.05 . 40 . 1 PBU C13 C 18.002 0.05 . 41 . 1 PBU C14 C 13.462 0.05 . stop_ save_