data_15114 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of L8A mutant of HIV-1 myristoylated matrix protein ; _BMRB_accession_number 15114 _BMRB_flat_file_name bmr15114.str _Entry_type original _Submission_date 2007-01-27 _Accession_date 2007-01-27 _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 J. S. . 2 Loeliger E. . . 3 Luncsford P. . . 4 Liriano M. . . 5 Tai J. . . 6 Kim A. . . 7 Miller J. . . 8 Joshi A. . . 9 Freed E. O. . 10 Summers M. F. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 635 "13C chemical shifts" 431 "15N chemical shifts" 129 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-03-06 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 15116 'HIV-1 V7R-myrMA' stop_ _Original_release_date 2007-03-06 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Point Mutations in the HIV-1 Matrix Protein Turn Off the Myristyl Switch.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17188710 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Saad J. S. . 2 Loeliger E. . . 3 Luncsford P. . . 4 Liriano M. . . 5 Tai J. . . 6 Kim A. . . 7 Miller J. . . 8 Joshi A. . . 9 Freed E. O. . 10 Summers M. F. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 366 _Journal_issue 2 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 574 _Page_last 585 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'HIV-1 L8A-myrMA' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'HIV-1 L8A-myrMA' $Gag_polyprotein myr $entity_MYR stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'L8A mutant of HIV-1 myrMA' save_ ######################## # Monomeric polymers # ######################## save_Gag_polyprotein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Gag_polyprotein _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 131 _Mol_residue_sequence ; GARASVASGGELDKWEKIRL RPGGKKQYKLKHIVWASREL ERFAVNPGLLETSEGCRQIL GQLQPSLQTGSEELRSLYNT IAVLYCVHQRIDVKDTKEAL DKIEEEQNKSKKKAQQAAAD TGNNSQVSQNY ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2 GLY 2 3 ALA 3 4 ARG 4 5 ALA 5 6 SER 6 7 VAL 7 8 ALA 8 9 SER 9 10 GLY 10 11 GLY 11 12 GLU 12 13 LEU 13 14 ASP 14 15 LYS 15 16 TRP 16 17 GLU 17 18 LYS 18 19 ILE 19 20 ARG 20 21 LEU 21 22 ARG 22 23 PRO 23 24 GLY 24 25 GLY 25 26 LYS 26 27 LYS 27 28 GLN 28 29 TYR 29 30 LYS 30 31 LEU 31 32 LYS 32 33 HIS 33 34 ILE 34 35 VAL 35 36 TRP 36 37 ALA 37 38 SER 38 39 ARG 39 40 GLU 40 41 LEU 41 42 GLU 42 43 ARG 43 44 PHE 44 45 ALA 45 46 VAL 46 47 ASN 47 48 PRO 48 49 GLY 49 50 LEU 50 51 LEU 51 52 GLU 52 53 THR 53 54 SER 54 55 GLU 55 56 GLY 56 57 CYS 57 58 ARG 58 59 GLN 59 60 ILE 60 61 LEU 61 62 GLY 62 63 GLN 63 64 LEU 64 65 GLN 65 66 PRO 66 67 SER 67 68 LEU 68 69 GLN 69 70 THR 70 71 GLY 71 72 SER 72 73 GLU 73 74 GLU 74 75 LEU 75 76 ARG 76 77 SER 77 78 LEU 78 79 TYR 79 80 ASN 80 81 THR 81 82 ILE 82 83 ALA 83 84 VAL 84 85 LEU 85 86 TYR 86 87 CYS 87 88 VAL 88 89 HIS 89 90 GLN 90 91 ARG 91 92 ILE 92 93 ASP 93 94 VAL 94 95 LYS 95 96 ASP 96 97 THR 97 98 LYS 98 99 GLU 99 100 ALA 100 101 LEU 101 102 ASP 102 103 LYS 103 104 ILE 104 105 GLU 105 106 GLU 106 107 GLU 107 108 GLN 108 109 ASN 109 110 LYS 110 111 SER 111 112 LYS 112 113 LYS 113 114 LYS 114 115 ALA 115 116 GLN 116 117 GLN 117 118 ALA 118 119 ALA 119 120 ALA 120 121 ASP 121 122 THR 122 123 GLY 123 124 ASN 124 125 ASN 125 126 SER 126 127 GLN 127 128 VAL 128 129 SER 129 130 GLN 130 131 ASN 131 132 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-06 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 15116 Gag_polyprotein 100.00 131 98.47 98.47 1.42e-87 BMRB 18715 MA 100.00 131 99.24 99.24 1.26e-88 BMRB 18716 MA 100.00 131 99.24 99.24 1.26e-88 PDB 1HIW "Trimeric Hiv-1 Matrix Protein" 100.00 133 99.24 99.24 9.37e-89 PDB 1L6N "Structure Of The N-Terminal 283-Residue Fragment Of The Hiv- 1 Gag Polyprotein" 100.00 289 99.24 99.24 3.65e-87 PDB 1UPH "Hiv-1 Myristoylated Matrix" 99.24 132 99.23 99.23 1.67e-87 PDB 2GOL "Xray Structure Of Gag278" 100.00 133 99.24 99.24 9.37e-89 PDB 2H3F "Solution Structure Of The Hiv-1 Ma Protein" 99.24 131 99.23 99.23 1.62e-87 PDB 2H3I "Solution Structure Of The Hiv-1 Myristoylated Matrix Protein" 98.47 131 99.22 99.22 9.93e-87 PDB 2H3Q "Solution Structure Of Hiv-1 Myrma Bound To Di-c4-phosphatidylinositol- (4,5)-bisphosphate" 98.47 131 99.22 99.22 9.93e-87 PDB 2H3V "Structure Of The Hiv-1 Matrix Protein Bound To Di-C8- Phosphatidylinositol-(4,5)-Bisphosphate" 99.24 131 99.23 99.23 1.62e-87 PDB 2H3Z "Structure Of The Hiv-1 Matrix Protein Bound To Di-c4- Phosphatidylinositol-(4,5)-bisphosphate" 99.24 131 99.23 99.23 1.62e-87 PDB 2HMX "Human Immunodeficiency Virus Type 1 Matrix Protein" 99.24 133 99.23 99.23 1.12e-87 PDB 2JMG "Solution Structure Of V7r Mutant Of Hiv-1 Myristoylated Matrix Protein" 98.47 131 98.45 98.45 1.12e-85 PDB 2LYA "Structure Of Hiv-1 Myr(-) Matrix Protein In Complex With 1,2- Dioctanoyl-sn-phosphatidylcholine" 100.00 137 99.24 99.24 9.90e-89 PDB 2LYB "Structure Of Hiv-1 Myr(-) Matrix Protein In Complex With 1,2- Dioctanoyl-sn-phosphatidyl-l-serine" 100.00 137 99.24 99.24 9.90e-89 PDB 2NV3 "Solution Structure Of L8a Mutant Of Hiv-1 Myristoylated Matrix Protein" 98.47 131 100.00 100.00 1.06e-87 PDB 4JMU "Crystal Structure Of Hiv Matrix Residues 1-111 In Complex With Inhibitor" 83.97 112 99.09 99.09 9.13e-73 DBJ BAF34641 "gag polyprotein [HIV-1 vector pNL-DT5R]" 100.00 498 99.24 99.24 2.97e-84 DBJ BAG48474 "gag protein [Human immunodeficiency virus 1]" 100.00 147 99.24 99.24 8.90e-89 EMBL CBI61180 "gag polyprotein [HIV-1 M:B 2003_KC005]" 100.00 497 98.47 98.47 7.01e-83 EMBL CBI61181 "gag polyprotein [HIV-1 M:B 2003_KC005]" 100.00 497 98.47 98.47 2.00e-83 EMBL CBI61182 "gag polyprotein [HIV-1 M:B 2003_KC005]" 100.00 497 98.47 99.24 1.09e-83 EMBL CBI61183 "gag polyprotein [HIV-1 M:B 2003_KC005]" 100.00 497 98.47 98.47 2.25e-83 EMBL CBI61184 "gag polyprotein [HIV-1 M:B 2003_KC005]" 100.00 497 99.24 99.24 3.66e-84 GB AAA44987 "gag polyprotein [Human immunodeficiency virus 1]" 100.00 500 99.24 99.24 4.45e-84 GB AAB00898 "p17 protein, partial [Human immunodeficiency virus 1]" 78.63 117 97.09 99.03 5.72e-64 GB AAB60571 "Gag polyprotein precursor [Human immunodeficiency virus 1]" 100.00 500 99.24 99.24 4.45e-84 GB AAC28445 "gag protein [Human immunodeficiency virus 1]" 100.00 500 96.95 97.71 4.07e-82 GB AAC29216 "Gag [Human immunodeficiency virus 1]" 63.36 83 98.80 100.00 1.68e-52 SP P12493 "RecName: Full=Gag polyprotein; AltName: Full=Pr55Gag; Contains: RecName: Full=Matrix protein p17; Short=MA; Contains: RecName: " 100.00 500 99.24 99.24 4.45e-84 SP P12497 "RecName: Full=Gag-Pol polyprotein; AltName: Full=Pr160Gag-Pol; Contains: RecName: Full=Matrix protein p17; Short=MA; Contains: " 100.00 1435 99.24 99.24 3.57e-79 stop_ save_ ############# # Ligands # ############# save_MYR _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'MYRISTIC ACID' _BMRB_code MYR _PDB_code MYR _Molecular_mass 228.371 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . 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_ _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 _Gene_mnemonic $Gag_polyprotein virus . . . Human "immunodeficiency virus 1" gag 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 $Gag_polyprotein 'recombinant technology' bacteria Escherichia coli . 'pET11 and pET19' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1 mM [U-100% 13C, U-100% 15N] HIV-1 L8A-myrMA, 50 mM Sodium phosphate, 100 mM NaCl, 5 mM DTT, 90% H2O, 10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Gag_polyprotein 1 mM '[U-100% 13C; U-100% 15N]' 'Sodium phosphate' 50 mM 'natural abundance' NaCL 100 mM . DTT 5 mM . D2O 90 mM . H2O 10 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1 mM [U-100% 15N] HIV-1 L8A-myrMA, 50 mM Sodium phosphate, 100 mM NaCl, 5 mM DTT, 90% H2O, 10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Gag_polyprotein 1 mM '[U-100% 15N]' 'Sodium phosphate' 50 mM 'natural abundance' NaCL 100 mM . DTT 5 mM . D2O 90 mM . H2O 10 mM . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '1 mM HIV-1 L8A-myrMA, 50 mM Sodium phosphate, 100 mM NaCl, 5 mM DTT, 90% H2O, 10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Gag_polyprotein 1 mM 'natural abundance' 'Sodium phosphate' 50 mM 'natural abundance' NaCL 100 mM . DTT 5 mM . D2O 90 mM . H2O 10 mM . 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-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_3 save_ save_3D_15N-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_15N-separated_NOESY _Sample_label $sample_2 save_ save_3D_13C-separated_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_13C-separated_NOESY _Sample_label $sample_1 save_ save_4D_13C/15N-separated_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name 4D_13C/15N-separated_NOESY _Sample_label $sample_1 save_ save_4D_13C-separated_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name 4D_13C-separated_NOESY _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _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 pH 5.5 . 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 DSS C 13 'methyl protons' ppm 0 external indirect . . . 0.251449530 water H 1 protons ppm 4.706 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0 external indirect . . . 0.101329118 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_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 3D_15N-separated_NOESY 3D_13C-separated_NOESY 4D_13C/15N-separated_NOESY stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name myr _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 C14 C 15.978 0.05 1 2 1 1 MYR H141 H 0.320 0.02 1 3 1 1 MYR H142 H 0.320 0.02 1 4 1 1 MYR H143 H 0.320 0.02 1 5 1 1 MYR C13 C 24.302 0.05 1 6 1 1 MYR H131 H 0.941 0.02 1 7 1 1 MYR H132 H 0.941 0.02 1 8 1 1 MYR C12 C 33.665 0.05 1 9 1 1 MYR H121 H 0.980 0.02 1 10 1 1 MYR H122 H 0.980 0.02 1 11 1 1 MYR C11 C 31.432 0.05 1 12 1 1 MYR H111 H 1.050 0.02 1 13 1 1 MYR H112 H 1.050 0.02 1 14 1 1 MYR C10 C 31.432 0.05 1 15 1 1 MYR H101 H 1.050 0.02 1 16 1 1 MYR H102 H 1.050 0.02 1 17 1 1 MYR C9 C 31.432 0.05 1 18 1 1 MYR H91 H 1.050 0.02 1 19 1 1 MYR H92 H 1.050 0.02 1 20 1 1 MYR C8 C 31.432 0.05 1 21 1 1 MYR H81 H 1.050 0.02 1 22 1 1 MYR H82 H 1.050 0.02 1 23 1 1 MYR C7 C 31.432 0.05 1 24 1 1 MYR H71 H 1.050 0.02 1 25 1 1 MYR H72 H 1.050 0.02 1 26 1 1 MYR C6 C 31.432 0.05 1 27 1 1 MYR H61 H 1.050 0.02 1 28 1 1 MYR H62 H 1.050 0.02 1 29 1 1 MYR C5 C 31.432 0.05 1 30 1 1 MYR H51 H 1.050 0.02 1 31 1 1 MYR H52 H 1.050 0.02 1 32 1 1 MYR C4 C 31.100 0.05 1 33 1 1 MYR H41 H 1.091 0.02 1 34 1 1 MYR H42 H 1.091 0.02 1 35 1 1 MYR C3 C 27.350 0.05 1 36 1 1 MYR H31 H 1.401 0.02 1 37 1 1 MYR H32 H 1.401 0.02 1 38 1 1 MYR C2 C 37.355 0.05 1 39 1 1 MYR H21 H 2.146 0.02 1 40 1 1 MYR H22 H 2.146 0.02 1 stop_ save_ save_assigned_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 3D_15N-separated_NOESY 3D_13C-separated_NOESY 4D_13C/15N-separated_NOESY stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'HIV-1 L8A-myrMA' _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 2 1 GLY N N 113.250 0.05 1 2 2 1 GLY CA C 43.580 0.05 1 3 2 1 GLY HA2 H 3.703 0.02 2 4 3 2 ALA N N 125.438 0.05 1 5 3 2 ALA H H 8.583 0.02 1 6 3 2 ALA CA C 50.967 0.05 1 7 3 2 ALA HA H 4.177 0.02 1 8 3 2 ALA CB C 16.194 0.05 1 9 3 2 ALA HB H 1.405 0.02 1 10 4 3 ARG CA C 54.585 0.05 1 11 4 3 ARG HA H 4.214 0.02 1 12 4 3 ARG CB C 26.609 0.05 1 13 4 3 ARG HB2 H 2.224 0.02 2 14 4 3 ARG CG C 26.477 0.05 1 15 4 3 ARG HG2 H 1.632 0.02 2 16 5 4 ALA N N 121.062 0.05 1 17 5 4 ALA H H 8.008 0.02 1 18 5 4 ALA CA C 51.264 0.05 1 19 5 4 ALA HA H 4.129 0.02 1 20 5 4 ALA CB C 16.083 0.05 1 21 5 4 ALA HB H 1.318 0.02 1 22 6 5 SER N N 111.062 0.05 1 23 6 5 SER H H 7.831 0.02 1 24 6 5 SER CA C 56.663 0.05 1 25 6 5 SER HA H 4.334 0.02 1 26 6 5 SER CB C 60.884 0.05 1 27 6 5 SER HB2 H 3.894 0.02 2 28 7 6 VAL N N 118.562 0.05 1 29 7 6 VAL H H 7.580 0.02 1 30 7 6 VAL CA C 60.014 0.05 1 31 7 6 VAL HA H 4.121 0.02 1 32 7 6 VAL CB C 29.403 0.05 1 33 7 6 VAL HB H 2.195 0.02 1 34 7 6 VAL CG2 C 17.976 0.05 1 35 7 6 VAL HG2 H 0.862 0.02 1 36 7 6 VAL CG1 C 18.067 0.05 1 37 7 6 VAL HG1 H 0.896 0.02 1 38 8 7 ALA N N 124.188 0.05 1 39 8 7 ALA H H 7.801 0.02 1 40 8 7 ALA CA C 50.028 0.05 1 41 8 7 ALA HA H 4.358 0.02 1 42 8 7 ALA CB C 16.506 0.05 1 43 8 7 ALA HB H 1.320 0.02 1 44 9 8 SER N N 113.875 0.05 1 45 9 8 SER H H 8.096 0.02 1 46 9 8 SER CA C 55.835 0.05 1 47 9 8 SER HA H 4.446 0.02 1 48 9 8 SER CB C 61.377 0.05 1 49 9 8 SER HB2 H 3.931 0.02 2 50 10 9 GLY N N 110.438 0.05 1 51 10 9 GLY H H 8.583 0.02 1 52 10 9 GLY CA C 43.486 0.05 1 53 10 9 GLY HA2 H 4.077 0.02 2 54 10 9 GLY HA3 H 3.939 0.02 2 55 11 10 GLY N N 108.562 0.05 1 56 11 10 GLY H H 8.450 0.02 1 57 11 10 GLY CA C 43.778 0.05 1 58 11 10 GLY HA2 H 3.938 0.02 2 59 11 10 GLY HA3 H 4.004 0.02 2 60 12 11 GLU N N 120.438 0.05 1 61 12 11 GLU H H 8.302 0.02 1 62 12 11 GLU CA C 57.585 0.05 1 63 12 11 GLU HA H 4.006 0.02 1 64 12 11 GLU CB C 31.052 0.05 1 65 12 11 GLU HB2 H 2.030 0.02 2 66 12 11 GLU CG C 34.510 0.05 1 67 12 11 GLU HG2 H 2.340 0.02 2 68 13 12 LEU N N 120.125 0.05 1 69 13 12 LEU H H 8.155 0.02 1 70 13 12 LEU CA C 54.103 0.05 1 71 13 12 LEU HA H 4.329 0.02 1 72 13 12 LEU CB C 38.264 0.05 1 73 13 12 LEU HB2 H 1.407 0.02 2 74 13 12 LEU HB3 H 1.981 0.02 2 75 13 12 LEU CG C 24.546 0.05 1 76 13 12 LEU HG H 1.651 0.02 1 77 13 12 LEU CD1 C 21.071 0.05 1 78 13 12 LEU HD1 H 1.020 0.02 1 79 13 12 LEU CD2 C 21.071 0.05 1 80 13 12 LEU HD2 H 0.922 0.02 1 81 14 13 ASP N N 116.688 0.05 1 82 14 13 ASP H H 7.787 0.02 1 83 14 13 ASP CA C 54.155 0.05 1 84 14 13 ASP HA H 4.347 0.02 1 85 14 13 ASP CB C 38.210 0.05 1 86 14 13 ASP HB2 H 2.680 0.02 2 87 15 14 LYS N N 116.062 0.05 1 88 15 14 LYS H H 7.285 0.02 1 89 15 14 LYS CA C 55.995 0.05 1 90 15 14 LYS HA H 4.034 0.02 1 91 15 14 LYS CB C 30.086 0.05 1 92 15 14 LYS HB3 H 1.955 0.02 2 93 15 14 LYS CG C 22.728 0.05 1 94 15 14 LYS HG2 H 1.550 0.02 2 95 15 14 LYS CD C 26.387 0.05 1 96 15 14 LYS HD2 H 1.637 0.02 2 97 16 15 TRP N N 121.062 0.05 1 98 16 15 TRP H H 8.258 0.02 1 99 16 15 TRP CA C 57.611 0.05 1 100 16 15 TRP HA H 4.023 0.02 1 101 16 15 TRP CB C 28.143 0.05 1 102 16 15 TRP HB3 H 3.638 0.02 2 103 16 15 TRP HB2 H 3.127 0.02 2 104 16 15 TRP CD1 C 121.169 0.05 1 105 16 15 TRP HD1 H 6.488 0.02 1 106 16 15 TRP NE1 N 126.534 0.05 1 107 16 15 TRP HE1 H 9.309 0.02 1 108 16 15 TRP CZ2 C 111.375 0.05 1 109 16 15 TRP HZ2 H 7.079 0.02 1 110 16 15 TRP CZ3 C 119.509 0.05 1 111 16 15 TRP HZ3 H 6.411 0.02 1 112 16 15 TRP CE3 C 116.513 0.05 1 113 16 15 TRP HE3 H 7.124 0.02 1 114 17 16 GLU N N 127.938 0.05 1 115 17 16 GLU H H 7.595 0.02 1 116 17 16 GLU CA C 54.231 0.05 1 117 17 16 GLU HA H 4.530 0.02 1 118 17 16 GLU CB C 27.070 0.05 1 119 17 16 GLU HB2 H 2.150 0.02 2 120 17 16 GLU HB3 H 2.037 0.02 2 121 17 16 GLU CG C 35.170 0.05 1 122 17 16 GLU HG2 H 2.933 0.02 2 123 18 17 LYS N N 115.750 0.05 1 124 18 17 LYS H H 7.300 0.02 1 125 18 17 LYS CA C 53.195 0.05 1 126 18 17 LYS HA H 4.437 0.02 1 127 18 17 LYS CB C 30.871 0.05 1 128 18 17 LYS HB3 H 1.915 0.02 2 129 18 17 LYS CG C 22.712 0.05 1 130 18 17 LYS HG2 H 1.564 0.02 2 131 18 17 LYS CD C 26.433 0.05 1 132 18 17 LYS HD2 H 1.631 0.02 2 133 18 17 LYS CE C 39.602 0.05 1 134 18 17 LYS HE2 H 2.941 0.02 2 135 19 18 ILE N N 123.875 0.05 1 136 19 18 ILE H H 7.610 0.02 1 137 19 18 ILE CA C 60.389 0.05 1 138 19 18 ILE HA H 3.533 0.02 1 139 19 18 ILE CB C 35.516 0.05 1 140 19 18 ILE HB H 1.597 0.02 1 141 19 18 ILE CG1 C 25.190 0.05 2 142 19 18 ILE HG12 H 1.882 0.02 9 143 19 18 ILE HG13 H 0.932 0.02 9 144 19 18 ILE CD1 C 12.358 0.05 1 145 19 18 ILE HD1 H 0.510 0.02 1 146 19 18 ILE CG2 C 13.902 0.05 1 147 19 18 ILE HG2 H 0.581 0.02 1 148 20 19 ARG N N 125.438 0.05 1 149 20 19 ARG H H 7.993 0.02 1 150 20 19 ARG CA C 53.777 0.05 1 151 20 19 ARG HA H 4.426 0.02 1 152 20 19 ARG CB C 28.841 0.05 1 153 20 19 ARG HB2 H 2.001 0.02 2 154 20 19 ARG CG C 26.099 0.05 1 155 20 19 ARG HG2 H 1.809 0.02 2 156 21 20 LEU N N 120.438 0.05 1 157 21 20 LEU H H 7.757 0.02 1 158 21 20 LEU CA C 55.680 0.05 1 159 21 20 LEU HA H 3.408 0.02 1 160 21 20 LEU CB C 38.848 0.05 1 161 21 20 LEU HB3 H 1.791 0.02 2 162 21 20 LEU HB2 H 1.335 0.02 2 163 21 20 LEU CG C 25.601 0.05 1 164 21 20 LEU HG H 0.684 0.02 1 165 21 20 LEU CD1 C 21.917 0.05 1 166 21 20 LEU HD1 H 0.194 0.02 1 167 21 20 LEU CD2 C 19.077 0.05 1 168 21 20 LEU HD2 H -0.373 0.02 1 169 22 21 ARG N N 119.188 0.05 1 170 22 21 ARG H H 8.981 0.02 1 171 22 21 ARG CA C 51.962 0.05 1 172 22 21 ARG HA H 4.722 0.02 1 173 22 21 ARG CB C 28.996 0.05 1 174 22 21 ARG HB3 H 1.791 0.02 2 175 22 21 ARG HB2 H 1.688 0.02 2 176 22 21 ARG CG C 23.914 0.05 1 177 22 21 ARG HG2 H 1.514 0.02 2 178 22 21 ARG CD C 40.919 0.05 1 179 22 21 ARG HD2 H 3.265 0.02 2 180 23 22 PRO CA C 60.597 0.05 1 181 23 22 PRO HA H 4.365 0.02 1 182 23 22 PRO CB C 28.584 0.05 1 183 23 22 PRO HB3 H 2.234 0.02 2 184 23 22 PRO HB2 H 1.874 0.02 2 185 23 22 PRO CG C 25.427 0.05 1 186 23 22 PRO HG2 H 2.080 0.02 2 187 24 23 GLY N N 112.625 0.05 1 188 24 23 GLY H H 9.113 0.02 1 189 24 23 GLY CA C 43.223 0.05 1 190 24 23 GLY HA2 H 3.977 0.02 2 191 24 23 GLY HA3 H 3.824 0.02 2 192 25 24 GLY N N 107.938 0.05 1 193 25 24 GLY H H 8.081 0.02 1 194 25 24 GLY CA C 41.792 0.05 1 195 25 24 GLY HA2 H 4.200 0.02 2 196 25 24 GLY HA3 H 4.077 0.02 2 197 26 25 LYS N N 117.625 0.05 1 198 26 25 LYS H H 8.700 0.02 1 199 26 25 LYS CA C 54.275 0.05 1 200 26 25 LYS HA H 4.309 0.02 1 201 26 25 LYS CB C 31.314 0.05 1 202 26 25 LYS HB3 H 1.792 0.02 2 203 26 25 LYS CG C 22.814 0.05 1 204 26 25 LYS HG2 H 1.460 0.02 2 205 26 25 LYS CD C 26.397 0.05 1 206 26 25 LYS HD2 H 1.637 0.02 2 207 27 26 LYS N N 117.938 0.05 1 208 27 26 LYS H H 7.816 0.02 1 209 27 26 LYS CA C 54.572 0.05 1 210 27 26 LYS HA H 4.254 0.02 1 211 27 26 LYS CB C 31.070 0.05 1 212 27 26 LYS HB3 H 1.887 0.02 2 213 27 26 LYS CG C 22.881 0.05 1 214 27 26 LYS HG2 H 1.525 0.02 2 215 27 26 LYS CD C 26.459 0.05 1 216 27 26 LYS HD2 H 1.656 0.02 2 217 27 26 LYS CE C 39.782 0.05 1 218 27 26 LYS HE2 H 2.920 0.02 2 219 28 27 GLN N N 122.938 0.05 1 220 28 27 GLN H H 8.450 0.02 1 221 28 27 GLN CA C 51.946 0.05 1 222 28 27 GLN HA H 4.711 0.02 1 223 28 27 GLN CB C 30.735 0.05 1 224 28 27 GLN HB3 H 1.851 0.02 2 225 28 27 GLN HB2 H 1.911 0.02 2 226 28 27 GLN CG C 32.313 0.05 1 227 28 27 GLN HG2 H 2.023 0.02 2 228 29 28 TYR N N 119.812 0.05 1 229 29 28 TYR H H 7.831 0.02 1 230 29 28 TYR CA C 58.308 0.05 1 231 29 28 TYR HA H 3.731 0.02 1 232 29 28 TYR CB C 34.913 0.05 1 233 29 28 TYR HB2 H 1.963 0.02 2 234 29 28 TYR HB3 H 1.772 0.02 2 235 29 28 TYR CE2 C 113.851 0.05 1 236 29 28 TYR HE2 H 6.461 0.02 1 237 29 28 TYR CD2 C 130.140 0.05 1 238 29 28 TYR HD2 H 6.356 0.02 1 239 30 29 LYS N N 117.938 0.05 1 240 30 29 LYS H H 10.616 0.02 1 241 30 29 LYS CA C 51.343 0.05 1 242 30 29 LYS HA H 5.251 0.02 1 243 30 29 LYS CB C 35.914 0.05 1 244 30 29 LYS HB2 H 2.038 0.02 2 245 30 29 LYS HB3 H 2.384 0.02 2 246 30 29 LYS CG C 21.899 0.05 1 247 30 29 LYS HG2 H 1.632 0.02 2 248 30 29 LYS CD C 26.460 0.05 1 249 30 29 LYS HD2 H 1.752 0.02 2 250 31 30 LEU N N 128.562 0.05 1 251 31 30 LEU H H 9.983 0.02 1 252 31 30 LEU CA C 56.418 0.05 1 253 31 30 LEU HA H 4.110 0.02 1 254 31 30 LEU CB C 38.362 0.05 1 255 31 30 LEU HB2 H 1.817 0.02 2 256 31 30 LEU CG C 24.501 0.05 1 257 31 30 LEU HG H 1.661 0.02 1 258 31 30 LEU CD1 C 21.695 0.05 1 259 31 30 LEU HD1 H 0.932 0.02 1 260 31 30 LEU CD2 C 22.797 0.05 1 261 31 30 LEU HD2 H 0.932 0.02 1 262 32 31 LYS N N 114.812 0.05 1 263 32 31 LYS H H 8.435 0.02 1 264 32 31 LYS CA C 56.663 0.05 1 265 32 31 LYS HA H 4.133 0.02 1 266 32 31 LYS CB C 28.945 0.05 1 267 32 31 LYS HB3 H 1.798 0.02 2 268 32 31 LYS CG C 21.912 0.05 1 269 32 31 LYS HG2 H 1.660 0.02 2 270 32 31 LYS CD C 26.401 0.05 1 271 32 31 LYS HD2 H 1.520 0.02 2 272 33 32 HIS N N 119.500 0.05 1 273 33 32 HIS H H 8.199 0.02 1 274 33 32 HIS CA C 60.104 0.05 1 275 33 32 HIS HA H 4.547 0.02 1 276 33 32 HIS CB C 30.123 0.05 1 277 33 32 HIS HB2 H 3.893 0.02 2 278 33 32 HIS HB3 H 3.951 0.02 2 279 33 32 HIS CD2 C 114.394 0.05 1 280 33 32 HIS HD2 H 7.169 0.02 1 281 33 32 HIS CE1 C 134.949 0.05 1 282 33 32 HIS HE1 H 7.647 0.02 1 283 34 33 ILE N N 119.500 0.05 1 284 34 33 ILE H H 7.875 0.02 1 285 34 33 ILE CA C 61.805 0.05 1 286 34 33 ILE HA H 3.702 0.02 1 287 34 33 ILE CB C 35.029 0.05 1 288 34 33 ILE HB H 1.993 0.02 1 289 34 33 ILE CG1 C 26.449 0.05 2 290 34 33 ILE HG13 H 0.398 0.02 9 291 34 33 ILE HG12 H 1.406 0.02 9 292 34 33 ILE CD1 C 9.661 0.05 1 293 34 33 ILE HD1 H -0.247 0.02 1 294 34 33 ILE CG2 C 15.096 0.05 1 295 34 33 ILE HG2 H 0.685 0.02 1 296 35 34 VAL N N 120.750 0.05 1 297 35 34 VAL H H 7.742 0.02 1 298 35 34 VAL CA C 64.440 0.05 1 299 35 34 VAL HA H 3.416 0.02 1 300 35 34 VAL CB C 29.254 0.05 1 301 35 34 VAL HB H 2.113 0.02 1 302 35 34 VAL CG2 C 19.240 0.05 1 303 35 34 VAL HG2 H 0.937 0.02 1 304 35 34 VAL CG1 C 19.041 0.05 1 305 35 34 VAL HG1 H 0.932 0.02 1 306 36 35 TRP N N 120.750 0.05 1 307 36 35 TRP H H 8.568 0.02 1 308 36 35 TRP CA C 59.380 0.05 1 309 36 35 TRP HA H 4.220 0.02 1 310 36 35 TRP CB C 25.672 0.05 1 311 36 35 TRP HB2 H 3.553 0.02 2 312 36 35 TRP HB3 H 3.444 0.02 2 313 36 35 TRP CD1 C 125.117 0.05 1 314 36 35 TRP HD1 H 7.404 0.02 1 315 36 35 TRP NE1 N 131.062 0.05 1 316 36 35 TRP HE1 H 10.248 0.02 1 317 36 35 TRP CZ2 C 111.994 0.05 1 318 36 35 TRP HZ2 H 7.416 0.02 1 319 36 35 TRP CH2 C 121.363 0.05 1 320 36 35 TRP HH2 H 7.359 0.02 1 321 36 35 TRP CZ3 C 124.232 0.05 1 322 36 35 TRP HZ3 H 7.395 0.02 1 323 37 36 ALA N N 120.438 0.05 1 324 37 36 ALA H H 8.258 0.02 1 325 37 36 ALA CA C 52.604 0.05 1 326 37 36 ALA HA H 3.366 0.02 1 327 37 36 ALA CB C 14.565 0.05 1 328 37 36 ALA HB H 1.511 0.02 1 329 38 37 SER N N 111.688 0.05 1 330 38 37 SER H H 8.243 0.02 1 331 38 37 SER CA C 60.142 0.05 1 332 38 37 SER HA H 3.886 0.02 1 333 38 37 SER CB C 60.038 0.05 1 334 38 37 SER HB2 H 3.858 0.02 2 335 39 38 ARG N N 120.750 0.05 1 336 39 38 ARG H H 7.477 0.02 1 337 39 38 ARG CA C 55.674 0.05 1 338 39 38 ARG HA H 4.119 0.02 1 339 39 38 ARG CB C 27.113 0.05 1 340 39 38 ARG HB2 H 1.918 0.02 2 341 39 38 ARG CG C 25.002 0.05 1 342 39 38 ARG HG2 H 1.707 0.02 2 343 39 38 ARG CD C 40.182 0.05 1 344 39 38 ARG HD2 H 3.027 0.02 2 345 40 39 GLU N N 120.750 0.05 1 346 40 39 GLU H H 8.184 0.02 1 347 40 39 GLU CA C 55.589 0.05 1 348 40 39 GLU HA H 3.756 0.02 1 349 40 39 GLU CB C 27.002 0.05 1 350 40 39 GLU HB2 H 1.584 0.02 2 351 40 39 GLU HB3 H 1.487 0.02 2 352 40 39 GLU CG C 33.667 0.05 1 353 40 39 GLU HG2 H 2.303 0.02 2 354 41 40 LEU N N 116.688 0.05 1 355 41 40 LEU H H 7.978 0.02 1 356 41 40 LEU CA C 55.469 0.05 1 357 41 40 LEU HA H 3.919 0.02 1 358 41 40 LEU CB C 37.614 0.05 1 359 41 40 LEU HB3 H 1.422 0.02 2 360 41 40 LEU HB2 H 1.682 0.02 2 361 41 40 LEU CG C 24.257 0.05 1 362 41 40 LEU HG H 1.725 0.02 1 363 41 40 LEU CD1 C 23.930 0.05 1 364 41 40 LEU HD1 H 0.891 0.02 1 365 41 40 LEU CD2 C 19.607 0.05 1 366 41 40 LEU HD2 H 0.731 0.02 1 367 42 41 GLU N N 117.625 0.05 1 368 42 41 GLU H H 7.521 0.02 1 369 42 41 GLU CA C 56.931 0.05 1 370 42 41 GLU HA H 4.103 0.02 1 371 42 41 GLU CB C 26.937 0.05 1 372 42 41 GLU HB3 H 1.642 0.02 2 373 42 41 GLU HB2 H 2.108 0.02 2 374 42 41 GLU CG C 34.028 0.05 1 375 42 41 GLU HG2 H 2.566 0.02 2 376 42 41 GLU HG3 H 2.167 0.02 2 377 43 42 ARG N N 119.500 0.05 1 378 43 42 ARG H H 7.610 0.02 1 379 43 42 ARG CA C 55.953 0.05 1 380 43 42 ARG HA H 4.007 0.02 1 381 43 42 ARG CB C 26.992 0.05 1 382 43 42 ARG HB2 H 1.878 0.02 2 383 43 42 ARG CG C 24.627 0.05 1 384 43 42 ARG HG2 H 1.445 0.02 2 385 43 42 ARG CD C 41.068 0.05 1 386 43 42 ARG HD2 H 3.016 0.02 2 387 44 43 PHE N N 117.625 0.05 1 388 44 43 PHE H H 7.492 0.02 1 389 44 43 PHE CA C 54.593 0.05 1 390 44 43 PHE HA H 4.584 0.02 1 391 44 43 PHE CB C 36.396 0.05 1 392 44 43 PHE HB2 H 3.400 0.02 2 393 44 43 PHE CD1 C 128.338 0.05 1 394 44 43 PHE HD1 H 7.177 0.02 1 395 45 44 ALA N N 118.875 0.05 1 396 45 44 ALA H H 7.905 0.02 1 397 45 44 ALA CA C 50.660 0.05 1 398 45 44 ALA HA H 4.002 0.02 1 399 45 44 ALA CB C 13.728 0.05 1 400 45 44 ALA HB H 1.409 0.02 1 401 46 45 VAL N N 119.188 0.05 1 402 46 45 VAL H H 7.713 0.02 1 403 46 45 VAL CA C 57.897 0.05 1 404 46 45 VAL HA H 4.107 0.02 1 405 46 45 VAL CB C 31.146 0.05 1 406 46 45 VAL HB H 1.770 0.02 1 407 46 45 VAL CG2 C 19.169 0.05 1 408 46 45 VAL HG2 H 0.818 0.02 1 409 46 45 VAL CG1 C 19.161 0.05 1 410 46 45 VAL HG1 H 0.805 0.02 1 411 47 46 ASN N N 125.750 0.05 1 412 47 46 ASN H H 8.391 0.02 1 413 47 46 ASN CA C 48.343 0.05 1 414 47 46 ASN HA H 4.694 0.02 1 415 47 46 ASN CB C 36.456 0.05 1 416 47 46 ASN HB2 H 2.883 0.02 2 417 48 47 PRO CA C 61.418 0.05 1 418 48 47 PRO HA H 4.185 0.02 1 419 48 47 PRO CB C 29.624 0.05 1 420 48 47 PRO HB2 H 1.992 0.02 2 421 48 47 PRO HB3 H 2.341 0.02 2 422 48 47 PRO CG C 24.922 0.05 1 423 48 47 PRO HG2 H 2.011 0.02 2 424 48 47 PRO HG3 H 1.919 0.02 2 425 48 47 PRO CD C 48.377 0.05 1 426 48 47 PRO HD2 H 3.849 0.02 2 427 48 47 PRO HD3 H 4.130 0.02 2 428 49 48 GLY N N 106.375 0.05 1 429 49 48 GLY H H 8.465 0.02 1 430 49 48 GLY CA C 43.881 0.05 1 431 49 48 GLY HA2 H 3.734 0.02 2 432 49 48 GLY HA3 H 3.820 0.02 2 433 50 49 LEU N N 122.000 0.05 1 434 50 49 LEU H H 7.787 0.02 1 435 50 49 LEU CA C 54.329 0.05 1 436 50 49 LEU HA H 4.128 0.02 1 437 50 49 LEU CB C 39.136 0.05 1 438 50 49 LEU HB2 H 1.674 0.02 2 439 50 49 LEU HB3 H 1.421 0.02 2 440 50 49 LEU CG C 25.200 0.05 1 441 50 49 LEU HG H 1.727 0.02 1 442 50 49 LEU CD1 C 23.020 0.05 1 443 50 49 LEU HD1 H 0.920 0.02 1 444 50 49 LEU CD2 C 20.028 0.05 1 445 50 49 LEU HD2 H 0.834 0.02 1 446 51 50 LEU N N 112.312 0.05 1 447 51 50 LEU H H 7.506 0.02 1 448 51 50 LEU CA C 54.105 0.05 1 449 51 50 LEU HA H 4.121 0.02 1 450 51 50 LEU CB C 39.576 0.05 1 451 51 50 LEU HB2 H 1.176 0.02 2 452 51 50 LEU HB3 H 1.758 0.02 2 453 51 50 LEU CG C 24.330 0.05 1 454 51 50 LEU HG H 1.652 0.02 1 455 51 50 LEU CD1 C 21.805 0.05 1 456 51 50 LEU HD1 H 0.701 0.02 1 457 51 50 LEU CD2 C 22.888 0.05 1 458 51 50 LEU HD2 H 0.733 0.02 1 459 52 51 GLU N N 114.500 0.05 1 460 52 51 GLU H H 7.462 0.02 1 461 52 51 GLU CA C 56.157 0.05 1 462 52 51 GLU HA H 3.812 0.02 1 463 52 51 GLU CB C 28.722 0.05 1 464 52 51 GLU HB2 H 2.138 0.02 2 465 52 51 GLU HB3 H 2.010 0.02 2 466 52 51 GLU CG C 34.813 0.05 1 467 52 51 GLU HG3 H 2.187 0.02 2 468 52 51 GLU HG2 H 2.347 0.02 2 469 53 52 THR N N 123.562 0.05 1 470 53 52 THR H H 7.227 0.02 1 471 53 52 THR CA C 55.713 0.05 1 472 53 52 THR HA H 4.356 0.02 1 473 53 52 THR CB C 70.330 0.05 1 474 53 52 THR HB H 4.494 0.02 1 475 53 52 THR CG2 C 18.754 0.05 1 476 53 52 THR HG2 H 1.056 0.02 1 477 54 53 SER N N 119.188 0.05 1 478 54 53 SER H H 9.246 0.02 1 479 54 53 SER CA C 59.750 0.05 1 480 54 53 SER HA H 3.816 0.02 1 481 54 53 SER CB C 59.753 0.05 1 482 54 53 SER HB2 H 3.797 0.02 2 483 55 54 GLU N N 121.375 0.05 1 484 55 54 GLU H H 8.907 0.02 1 485 55 54 GLU CA C 57.009 0.05 1 486 55 54 GLU HA H 4.029 0.02 1 487 55 54 GLU CB C 26.310 0.05 1 488 55 54 GLU HB2 H 2.003 0.02 2 489 55 54 GLU CG C 33.462 0.05 1 490 55 54 GLU HG2 H 2.355 0.02 2 491 56 55 GLY N N 110.750 0.05 1 492 56 55 GLY H H 8.494 0.02 1 493 56 55 GLY CA C 45.197 0.05 1 494 56 55 GLY HA2 H 4.591 0.02 2 495 56 55 GLY HA3 H 3.713 0.02 2 496 57 56 CYS N N 118.562 0.05 1 497 57 56 CYS H H 8.126 0.02 1 498 57 56 CYS CA C 61.933 0.05 1 499 57 56 CYS HA H 4.026 0.02 1 500 57 56 CYS CB C 45.147 0.05 1 501 57 56 CYS HB3 H 3.428 0.02 2 502 57 56 CYS HB2 H 2.434 0.02 2 503 58 57 ARG N N 119.812 0.05 1 504 58 57 ARG H H 8.494 0.02 1 505 58 57 ARG CA C 57.126 0.05 1 506 58 57 ARG HA H 3.528 0.02 1 507 58 57 ARG CB C 27.284 0.05 1 508 58 57 ARG HB2 H 1.940 0.02 2 509 58 57 ARG CG C 25.058 0.05 1 510 58 57 ARG HG2 H 1.471 0.02 2 511 58 57 ARG CD C 40.465 0.05 1 512 58 57 ARG HD2 H 3.125 0.02 2 513 59 58 GLN N N 119.500 0.05 1 514 59 58 GLN H H 7.978 0.02 1 515 59 58 GLN CA C 56.769 0.05 1 516 59 58 GLN HA H 4.060 0.02 1 517 59 58 GLN CB C 25.667 0.05 1 518 59 58 GLN HB2 H 2.273 0.02 2 519 59 58 GLN CG C 31.225 0.05 1 520 59 58 GLN HG2 H 2.485 0.02 2 521 59 58 GLN HG3 H 2.347 0.02 2 522 60 59 ILE N N 120.438 0.05 1 523 60 59 ILE H H 8.155 0.02 1 524 60 59 ILE CA C 63.210 0.05 1 525 60 59 ILE HA H 3.519 0.02 1 526 60 59 ILE CB C 35.135 0.05 1 527 60 59 ILE HB H 1.888 0.02 1 528 60 59 ILE CG1 C 26.21 0.05 1 529 60 59 ILE HG12 H 0.825 0.02 1 530 60 59 ILE HG13 H 0.825 0.02 1 531 60 59 ILE CD1 C 11.966 0.05 1 532 60 59 ILE HD1 H 0.697 0.02 1 533 60 59 ILE CG2 C 15.712 0.05 1 534 60 59 ILE HG2 H 0.830 0.02 1 535 61 60 LEU N N 118.875 0.05 1 536 61 60 LEU H H 8.361 0.02 1 537 61 60 LEU CA C 56.176 0.05 1 538 61 60 LEU HA H 3.883 0.02 1 539 61 60 LEU CB C 38.224 0.05 1 540 61 60 LEU HB2 H 1.738 0.02 2 541 61 60 LEU CG C 23.292 0.05 1 542 61 60 LEU HG H 1.629 0.02 1 543 61 60 LEU CD1 C 22.766 0.05 1 544 61 60 LEU HD1 H 0.342 0.02 1 545 61 60 LEU CD2 C 19.703 0.05 1 546 61 60 LEU HD2 H 0.004 0.02 1 547 62 61 GLY N N 103.562 0.05 1 548 62 61 GLY H H 7.845 0.02 1 549 62 61 GLY CA C 44.500 0.05 1 550 62 61 GLY HA3 H 3.939 0.02 2 551 62 61 GLY HA2 H 3.893 0.02 2 552 63 62 GLN N N 119.812 0.05 1 553 63 62 GLN H H 7.772 0.02 1 554 63 62 GLN CA C 55.637 0.05 1 555 63 62 GLN HA H 4.175 0.02 1 556 63 62 GLN CB C 26.319 0.05 1 557 63 62 GLN HB2 H 2.192 0.02 2 558 63 62 GLN CG C 31.463 0.05 1 559 63 62 GLN HG2 H 2.422 0.02 2 560 64 63 LEU N N 116.688 0.05 1 561 64 63 LEU H H 8.199 0.02 1 562 64 63 LEU CA C 53.295 0.05 1 563 64 63 LEU HA H 4.300 0.02 1 564 64 63 LEU CB C 41.470 0.05 1 565 64 63 LEU HB2 H 2.025 0.02 2 566 64 63 LEU HB3 H 1.423 0.02 2 567 64 63 LEU CG C 23.861 0.05 1 568 64 63 LEU HG H 1.893 0.02 1 569 64 63 LEU CD1 C 23.188 0.05 1 570 64 63 LEU HD1 H 0.690 0.02 1 571 64 63 LEU CD2 C 18.635 0.05 1 572 64 63 LEU HD2 H 0.518 0.02 1 573 65 64 GLN N N 118.875 0.05 1 574 65 64 GLN H H 8.096 0.02 1 575 65 64 GLN CA C 58.889 0.05 1 576 65 64 GLN HA H 3.763 0.02 1 577 65 64 GLN CB C 23.281 0.05 1 578 65 64 GLN HB3 H 2.324 0.02 2 579 65 64 GLN HB2 H 2.509 0.02 2 580 65 64 GLN CG C 31.185 0.05 1 581 65 64 GLN HG3 H 2.327 0.02 2 582 65 64 GLN HG2 H 2.439 0.02 2 583 66 65 PRO CA C 62.672 0.05 1 584 66 65 PRO HA H 4.353 0.02 1 585 66 65 PRO CB C 28.691 0.05 1 586 66 65 PRO HB3 H 1.834 0.02 2 587 66 65 PRO HB2 H 2.399 0.02 2 588 66 65 PRO CG C 25.60 0.05 1 589 66 65 PRO HG2 H 2.432 0.02 2 590 66 65 PRO CD C 48.200 0.05 1 591 66 65 PRO HD2 H 3.727 0.02 2 592 67 66 SER N N 111.375 0.05 1 593 67 66 SER H H 7.816 0.02 1 594 67 66 SER CA C 57.029 0.05 1 595 67 66 SER HA H 4.448 0.02 1 596 67 66 SER CB C 61.291 0.05 1 597 67 66 SER HB2 H 3.897 0.02 2 598 68 67 LEU N N 121.062 0.05 1 599 68 67 LEU H H 7.624 0.02 1 600 68 67 LEU CA C 55.290 0.05 1 601 68 67 LEU HA H 3.840 0.02 1 602 68 67 LEU CB C 38.960 0.05 1 603 68 67 LEU HB2 H 1.419 0.02 2 604 68 67 LEU CG C 23.714 0.05 1 605 68 67 LEU HG H 1.391 0.02 1 606 68 67 LEU CD1 C 20.448 0.05 1 607 68 67 LEU HD1 H 0.339 0.02 1 608 68 67 LEU CD2 C 19.607 0.05 1 609 68 67 LEU HD2 H 0.336 0.02 1 610 69 68 GLN N N 116.375 0.05 1 611 69 68 GLN H H 8.037 0.02 1 612 69 68 GLN CA C 55.729 0.05 1 613 69 68 GLN HA H 4.024 0.02 1 614 69 68 GLN CB C 25.771 0.05 1 615 69 68 GLN HB2 H 2.116 0.02 2 616 69 68 GLN CG C 30.796 0.05 1 617 69 68 GLN HG2 H 2.361 0.02 2 618 70 69 THR N N 106.688 0.05 1 619 70 69 THR H H 7.506 0.02 1 620 70 69 THR CA C 58.992 0.05 1 621 70 69 THR HA H 4.455 0.02 1 622 70 69 THR CB C 66.608 0.05 1 623 70 69 THR HB H 4.375 0.02 1 624 70 69 THR CG2 C 18.827 0.05 1 625 70 69 THR HG2 H 1.188 0.02 1 626 71 70 GLY N N 109.812 0.05 1 627 71 70 GLY H H 7.669 0.02 1 628 71 70 GLY CA C 42.863 0.05 1 629 71 70 GLY HA3 H 3.963 0.02 1 630 71 70 GLY HA2 H 4.253 0.02 2 631 72 71 SER N N 114.500 0.05 1 632 72 71 SER H H 7.993 0.02 1 633 72 71 SER CA C 54.524 0.05 1 634 72 71 SER HA H 4.567 0.02 1 635 72 71 SER CB C 61.931 0.05 1 636 72 71 SER HB3 H 4.107 0.02 2 637 72 71 SER HB2 H 4.422 0.02 2 638 73 72 GLU N N 124.188 0.05 1 639 73 72 GLU H H 9.069 0.02 1 640 73 72 GLU CA C 56.371 0.05 1 641 73 72 GLU HA H 4.121 0.02 1 642 73 72 GLU CB C 26.641 0.05 1 643 73 72 GLU HB3 H 1.996 0.02 2 644 73 72 GLU HB2 H 2.121 0.02 2 645 73 72 GLU CG C 33.354 0.05 1 646 73 72 GLU HG2 H 2.343 0.02 2 647 74 73 GLU N N 120.125 0.05 1 648 74 73 GLU H H 8.656 0.02 1 649 74 73 GLU CA C 57.206 0.05 1 650 74 73 GLU HA H 4.081 0.02 1 651 74 73 GLU CB C 26.874 0.05 1 652 74 73 GLU HB3 H 2.059 0.02 2 653 74 73 GLU HB2 H 2.181 0.02 2 654 74 73 GLU CG C 33.596 0.05 1 655 74 73 GLU HG2 H 2.467 0.02 2 656 75 74 LEU N N 121.062 0.05 1 657 75 74 LEU H H 7.698 0.02 1 658 75 74 LEU CA C 56.034 0.05 1 659 75 74 LEU HA H 4.164 0.02 1 660 75 74 LEU CB C 38.573 0.05 1 661 75 74 LEU HB3 H 1.735 0.02 2 662 75 74 LEU HB2 H 1.808 0.02 2 663 75 74 LEU CG C 25.043 0.05 1 664 75 74 LEU HG H 1.629 0.02 1 665 75 74 LEU CD1 C 21.897 0.05 1 666 75 74 LEU HD1 H 0.816 0.02 1 667 75 74 LEU CD2 C 21.935 0.05 1 668 75 74 LEU HD2 H 0.714 0.02 1 669 76 75 ARG N N 119.188 0.05 1 670 76 75 ARG H H 7.845 0.02 1 671 76 75 ARG CA C 56.900 0.05 1 672 76 75 ARG HA H 3.950 0.02 1 673 76 75 ARG CB C 26.795 0.05 1 674 76 75 ARG HB2 H 2.067 0.02 2 675 76 75 ARG CG C 24.760 0.05 1 676 76 75 ARG HG2 H 1.713 0.02 2 677 76 75 ARG CD C 40.361 0.05 1 678 76 75 ARG HD2 H 3.223 0.02 2 679 77 76 SER N N 114.188 0.05 1 680 77 76 SER H H 8.568 0.02 1 681 77 76 SER CA C 59.956 0.05 1 682 77 76 SER HA H 4.219 0.02 1 683 77 76 SER CB C 60.159 0.05 1 684 77 76 SER HB3 H 4.005 0.02 2 685 77 76 SER HB2 H 4.217 0.02 2 686 78 77 LEU N N 126.062 0.05 1 687 78 77 LEU H H 8.465 0.02 1 688 78 77 LEU CA C 56.009 0.05 1 689 78 77 LEU HA H 4.313 0.02 1 690 78 77 LEU CB C 39.565 0.05 1 691 78 77 LEU HB2 H 2.415 0.02 2 692 78 77 LEU CD1 C 21.743 0.05 1 693 78 77 LEU HD1 H 0.823 0.02 1 694 78 77 LEU CD2 C 23.141 0.05 1 695 78 77 LEU HD2 H 0.778 0.02 1 696 79 78 TYR N N 120.125 0.05 1 697 79 78 TYR H H 8.671 0.02 1 698 79 78 TYR CA C 60.101 0.05 1 699 79 78 TYR HA H 3.645 0.02 1 700 79 78 TYR CB C 36.979 0.05 1 701 79 78 TYR HB3 H 2.818 0.02 2 702 79 78 TYR HB2 H 3.350 0.02 2 703 79 78 TYR CD1 C 130.733 0.05 2 704 79 78 TYR HD1 H 7.012 0.02 2 705 79 78 TYR CE1 C 115.805 0.05 2 706 79 78 TYR HE1 H 6.828 0.02 2 707 80 79 ASN N N 116.688 0.05 1 708 80 79 ASN H H 8.818 0.02 1 709 80 79 ASN CA C 52.741 0.05 1 710 80 79 ASN HA H 4.354 0.02 1 711 80 79 ASN CB C 35.205 0.05 1 712 80 79 ASN HB2 H 2.818 0.02 2 713 80 79 ASN HB3 H 3.185 0.02 2 714 81 80 THR N N 115.438 0.05 1 715 81 80 THR H H 8.081 0.02 1 716 81 80 THR CA C 65.219 0.05 1 717 81 80 THR HA H 3.900 0.02 1 718 81 80 THR CB C 66.749 0.05 1 719 81 80 THR HB H 4.648 0.02 1 720 81 80 THR CG2 C 18.416 0.05 1 721 81 80 THR HG2 H 1.441 0.02 1 722 82 81 ILE N N 120.802 0.05 1 723 82 81 ILE H H 8.015 0.02 1 724 82 81 ILE CA C 61.436 0.05 1 725 82 81 ILE HA H 3.634 0.02 1 726 82 81 ILE CB C 33.881 0.05 1 727 82 81 ILE HB H 1.866 0.02 1 728 82 81 ILE CG1 C 26.198 0.05 1 729 82 81 ILE HG13 H 1.690 0.02 9 730 82 81 ILE HG12 H 1.222 0.02 9 731 82 81 ILE CD1 C 11.495 0.05 1 732 82 81 ILE HD1 H 0.821 0.02 1 733 82 81 ILE CG2 C 15.313 0.05 1 734 82 81 ILE HG2 H 0.809 0.02 1 735 83 82 ALA N N 125.125 0.05 1 736 83 82 ALA H H 8.759 0.02 1 737 83 82 ALA CA C 53.279 0.05 1 738 83 82 ALA HA H 3.805 0.02 1 739 83 82 ALA CB C 15.152 0.05 1 740 83 82 ALA HB H 1.303 0.02 1 741 84 83 VAL N N 117.625 0.05 1 742 84 83 VAL H H 7.772 0.02 1 743 84 83 VAL CA C 64.668 0.05 1 744 84 83 VAL HA H 3.289 0.02 1 745 84 83 VAL CB C 28.001 0.05 1 746 84 83 VAL HB H 1.964 0.02 1 747 84 83 VAL CG2 C 20.900 0.05 1 748 84 83 VAL HG2 H 0.956 0.02 1 749 84 83 VAL CG1 C 21.894 0.05 1 750 84 83 VAL HG1 H 0.401 0.02 1 751 85 84 LEU N N 122.000 0.05 1 752 85 84 LEU H H 8.081 0.02 1 753 85 84 LEU CA C 55.578 0.05 1 754 85 84 LEU HA H 3.787 0.02 1 755 85 84 LEU CB C 39.367 0.05 1 756 85 84 LEU HB2 H 1.862 0.02 2 757 85 84 LEU CG C 23.647 0.05 1 758 85 84 LEU HG H 1.335 0.02 1 759 85 84 LEU CD1 C 24.265 0.05 1 760 85 84 LEU HD1 H 0.469 0.02 1 761 85 84 LEU CD2 C 20.524 0.05 1 762 85 84 LEU HD2 H 0.163 0.02 1 763 86 85 TYR N N 119.000 0.05 1 764 86 85 TYR H H 8.939 0.02 1 765 86 85 TYR CA C 60.055 0.05 1 766 86 85 TYR HA H 3.871 0.02 1 767 86 85 TYR CB C 35.643 0.05 1 768 86 85 TYR HB3 H 2.868 0.02 2 769 86 85 TYR HB2 H 3.486 0.02 2 770 86 85 TYR CD1 C 130.732 0.05 1 771 86 85 TYR HD1 H 7.155 0.02 1 772 86 85 TYR CE2 C 115.758 0.05 1 773 86 85 TYR HE2 H 6.708 0.02 1 774 86 85 TYR CD2 C 130.754 0.05 1 775 86 85 TYR HD2 H 7.172 0.02 1 776 87 86 CYS N N 116.062 0.05 1 777 87 86 CYS H H 7.492 0.02 1 778 87 86 CYS CA C 62.968 0.05 1 779 87 86 CYS HA H 3.756 0.02 1 780 87 86 CYS CB C 43.826 0.05 1 781 87 86 CYS HB3 H 2.825 0.02 2 782 87 86 CYS HB2 H 3.315 0.02 2 783 88 87 VAL N N 120.438 0.05 1 784 88 87 VAL H H 8.332 0.02 1 785 88 87 VAL CA C 63.561 0.05 1 786 88 87 VAL HA H 3.822 0.02 1 787 88 87 VAL CB C 28.773 0.05 1 788 88 87 VAL HB H 2.091 0.02 1 789 88 87 VAL CG2 C 21.134 0.05 1 790 88 87 VAL HG2 H 1.075 0.02 1 791 88 87 VAL CG1 C 18.790 0.05 1 792 88 87 VAL HG1 H 0.940 0.02 1 793 89 88 HIS N N 119.500 0.05 1 794 89 88 HIS H H 8.759 0.02 1 795 89 88 HIS CA C 55.278 0.05 1 796 89 88 HIS HA H 4.860 0.02 1 797 89 88 HIS CB C 27.092 0.05 1 798 89 88 HIS HB3 H 3.238 0.02 2 799 89 88 HIS HB2 H 3.295 0.02 2 800 89 88 HIS CD2 C 115.606 0.05 1 801 89 88 HIS HD2 H 6.757 0.02 1 802 89 88 HIS HE1 H 7.216 0.02 1 803 90 89 GLN N N 116.062 0.05 1 804 90 89 GLN H H 7.890 0.02 1 805 90 89 GLN CA C 52.533 0.05 1 806 90 89 GLN HA H 4.362 0.02 1 807 90 89 GLN CB C 28.653 0.05 1 808 90 89 GLN HB3 H 1.905 0.02 2 809 90 89 GLN HB2 H 2.037 0.02 2 810 90 89 GLN CG C 30.639 0.05 1 811 90 89 GLN HG2 H 1.825 0.02 2 812 91 90 ARG N N 115.438 0.05 1 813 91 90 ARG H H 7.890 0.02 1 814 91 90 ARG CA C 54.516 0.05 1 815 91 90 ARG HA H 3.940 0.02 1 816 91 90 ARG CB C 23.800 0.05 1 817 91 90 ARG HB2 H 1.872 0.02 2 818 91 90 ARG CG C 25.148 0.05 1 819 91 90 ARG HG2 H 1.563 0.02 2 820 91 90 ARG CD C 40.802 0.05 1 821 91 90 ARG HD2 H 3.183 0.02 2 822 92 91 ILE N N 120.438 0.05 1 823 92 91 ILE H H 8.317 0.02 1 824 92 91 ILE CA C 58.155 0.05 1 825 92 91 ILE HA H 3.968 0.02 1 826 92 91 ILE CB C 36.458 0.05 1 827 92 91 ILE HB H 1.526 0.02 1 828 92 91 ILE CG1 C 24.512 0.05 2 829 92 91 ILE HG13 H 0.909 0.02 9 830 92 91 ILE HG12 H 1.493 0.02 9 831 92 91 ILE CD1 C 11.035 0.05 1 832 92 91 ILE HD1 H 0.829 0.02 1 833 92 91 ILE CG2 C 15.233 0.05 1 834 92 91 ILE HG2 H 0.802 0.02 1 835 93 92 ASP N N 129.188 0.05 1 836 93 92 ASP H H 8.583 0.02 1 837 93 92 ASP CA C 52.227 0.05 1 838 93 92 ASP HA H 4.459 0.02 1 839 93 92 ASP CB C 37.785 0.05 1 840 93 92 ASP HB3 H 2.491 0.02 2 841 93 92 ASP HB2 H 2.640 0.02 2 842 94 93 VAL N N 116.062 0.05 1 843 94 93 VAL H H 7.742 0.02 1 844 94 93 VAL CA C 56.279 0.05 1 845 94 93 VAL HA H 4.549 0.02 1 846 94 93 VAL CB C 32.671 0.05 1 847 94 93 VAL HB H 2.116 0.02 1 848 94 93 VAL CG2 C 20.589 0.05 1 849 94 93 VAL HG2 H 0.894 0.02 1 850 94 93 VAL CG1 C 25.200 0.05 1 851 94 93 VAL HG1 H 0.818 0.02 1 852 95 94 LYS N N 118.875 0.05 1 853 95 94 LYS H H 9.202 0.02 1 854 95 94 LYS CA C 54.380 0.05 1 855 95 94 LYS HA H 4.412 0.02 1 856 95 94 LYS CB C 31.449 0.05 1 857 95 94 LYS HB3 H 1.793 0.02 2 858 95 94 LYS CG C 21.937 0.05 1 859 95 94 LYS HG2 H 1.536 0.02 2 860 95 94 LYS CD C 27.585 0.05 1 861 95 94 LYS HD2 H 2.093 0.02 2 862 96 95 ASP N N 112.000 0.05 1 863 96 95 ASP H H 7.389 0.02 1 864 96 95 ASP CA C 50.168 0.05 1 865 96 95 ASP HA H 5.536 0.02 1 866 96 95 ASP CB C 41.934 0.05 1 867 96 95 ASP HB2 H 2.822 0.02 2 868 97 96 THR N N 109.500 0.05 1 869 97 96 THR H H 7.182 0.02 1 870 97 96 THR CA C 63.296 0.05 1 871 97 96 THR HA H 3.650 0.02 1 872 97 96 THR CB C 67.644 0.05 1 873 97 96 THR HB H 4.023 0.02 1 874 97 96 THR CG2 C 19.802 0.05 1 875 97 96 THR HG2 H 1.310 0.02 1 876 98 97 LYS N N 121.062 0.05 1 877 98 97 LYS H H 7.860 0.02 1 878 98 97 LYS CA C 57.045 0.05 1 879 98 97 LYS HA H 3.926 0.02 1 880 98 97 LYS CB C 29.440 0.05 1 881 98 97 LYS HB3 H 2.182 0.02 2 882 98 97 LYS CG C 21.938 0.05 1 883 98 97 LYS HG2 H 1.338 0.02 2 884 98 97 LYS CD C 25.830 0.05 1 885 98 97 LYS HD2 H 2.113 0.02 2 886 99 98 GLU N N 119.188 0.05 1 887 99 98 GLU H H 8.347 0.02 1 888 99 98 GLU CA C 57.062 0.05 1 889 99 98 GLU HA H 4.005 0.02 1 890 99 98 GLU CB C 27.639 0.05 1 891 99 98 GLU HB2 H 2.103 0.02 2 892 99 98 GLU CG C 34.518 0.05 1 893 99 98 GLU HG3 H 2.238 0.02 2 894 99 98 GLU HG2 H 2.466 0.02 2 895 100 99 ALA N N 118.875 0.05 1 896 100 99 ALA H H 7.359 0.02 1 897 100 99 ALA CA C 52.555 0.05 1 898 100 99 ALA HA H 4.397 0.02 1 899 100 99 ALA CB C 17.068 0.05 1 900 100 99 ALA HB H 1.478 0.02 1 901 101 100 LEU N N 117.938 0.05 1 902 101 100 LEU H H 8.111 0.02 1 903 101 100 LEU CA C 55.919 0.05 1 904 101 100 LEU HA H 4.017 0.02 1 905 101 100 LEU CB C 38.580 0.05 1 906 101 100 LEU HB3 H 1.491 0.02 2 907 101 100 LEU HB2 H 1.981 0.02 2 908 101 100 LEU CG C 24.441 0.05 1 909 101 100 LEU HG H 1.901 0.02 1 910 101 100 LEU CD1 C 23.239 0.05 1 911 101 100 LEU HD1 H 0.921 0.02 1 912 101 100 LEU CD2 C 19.476 0.05 1 913 101 100 LEU HD2 H 1.001 0.02 1 914 102 101 ASP N N 120.438 0.05 1 915 102 101 ASP H H 8.671 0.02 1 916 102 101 ASP CA C 54.501 0.05 1 917 102 101 ASP HA H 4.375 0.02 1 918 102 101 ASP CB C 36.936 0.05 1 919 102 101 ASP HB3 H 2.644 0.02 2 920 102 101 ASP HB2 H 2.806 0.02 2 921 103 102 LYS N N 120.297 0.05 1 922 103 102 LYS H H 8.155 0.02 1 923 103 102 LYS CA C 55.548 0.05 1 924 103 102 LYS HA H 4.116 0.02 1 925 103 102 LYS CB C 28.798 0.05 1 926 103 102 LYS HB3 H 2.233 0.02 2 927 103 102 LYS HB2 H 1.907 0.02 2 928 103 102 LYS CG C 21.449 0.05 1 929 103 102 LYS HG2 H 1.793 0.02 2 930 103 102 LYS CD C 25.317 0.05 1 931 103 102 LYS HD2 H 1.867 0.02 2 932 104 103 ILE N N 120.112 0.05 1 933 104 103 ILE H H 8.153 0.02 1 934 104 103 ILE CA C 60.414 0.05 1 935 104 103 ILE HA H 3.810 0.02 1 936 104 103 ILE CB C 35.048 0.05 1 937 104 103 ILE HB H 1.956 0.02 1 938 104 103 ILE HG13 H 1.305 0.02 9 939 104 103 ILE HG12 H 1.627 0.02 9 940 104 103 ILE CD1 C 11.426 0.05 1 941 104 103 ILE HD1 H 0.809 0.02 1 942 104 103 ILE CG2 C 15.175 0.05 1 943 104 103 ILE HG2 H 0.833 0.02 1 944 105 104 GLU N N 121.492 0.05 1 945 105 104 GLU H H 8.004 0.02 1 946 105 104 GLU CA C 56.877 0.05 1 947 105 104 GLU HA H 4.102 0.02 1 948 105 104 GLU CB C 30.097 0.05 1 949 105 104 GLU HB2 H 1.803 0.02 2 950 105 104 GLU CG C 33.347 0.05 1 951 105 104 GLU HG2 H 2.342 0.02 2 952 106 105 GLU N N 119.264 0.05 1 953 106 105 GLU H H 8.015 0.02 1 954 106 105 GLU CA C 56.471 0.05 1 955 106 105 GLU HA H 3.999 0.02 1 956 106 105 GLU CB C 26.786 0.05 1 957 106 105 GLU HB2 H 2.180 0.02 2 958 106 105 GLU CG C 33.806 0.05 1 959 106 105 GLU HG2 H 2.445 0.02 2 960 107 106 GLU N N 118.975 0.05 1 961 107 106 GLU H H 7.991 0.02 1 962 107 106 GLU CA C 56.713 0.05 1 963 107 106 GLU HA H 4.091 0.02 1 964 107 106 GLU CB C 27.044 0.05 1 965 107 106 GLU HB2 H 2.197 0.02 2 966 107 106 GLU CG C 33.844 0.05 1 967 107 106 GLU HG2 H 2.451 0.02 2 968 108 107 GLN N N 118.640 0.05 1 969 108 107 GLN H H 8.251 0.02 1 970 108 107 GLN CA C 55.634 0.05 1 971 108 107 GLN HA H 4.159 0.02 1 972 108 107 GLN CB C 26.229 0.05 1 973 108 107 GLN HB2 H 2.144 0.02 2 974 108 107 GLN CG C 31.389 0.05 1 975 108 107 GLN HG3 H 2.300 0.02 2 976 108 107 GLN HG2 H 2.603 0.02 2 977 109 108 ASN N N 118.326 0.05 1 978 109 108 ASN H H 8.243 0.02 1 979 109 108 ASN CA C 52.108 0.05 1 980 109 108 ASN HA H 4.591 0.02 1 981 109 108 ASN CB C 35.790 0.05 1 982 109 108 ASN HB2 H 2.891 0.02 2 983 110 109 LYS N N 120.281 0.05 1 984 110 109 LYS H H 8.022 0.02 1 985 110 109 LYS CA C 55.702 0.05 1 986 110 109 LYS HA H 4.131 0.02 1 987 110 109 LYS CB C 29.954 0.05 1 988 110 109 LYS HB3 H 1.894 0.02 2 989 110 109 LYS CG C 21.951 0.05 1 990 110 109 LYS HG2 H 1.581 0.02 2 991 110 109 LYS CD C 26.866 0.05 1 992 110 109 LYS HD2 H 2.201 0.02 2 993 110 109 LYS CE C 39.566 0.05 1 994 110 109 LYS HE2 H 3.003 0.02 2 995 111 110 SER N N 114.420 0.05 1 996 111 110 SER H H 7.993 0.02 1 997 111 110 SER CA C 57.157 0.05 1 998 111 110 SER HA H 4.345 0.02 1 999 111 110 SER CB C 60.746 0.05 1 1000 111 110 SER HB2 H 3.916 0.02 2 1001 112 111 LYS N N 122.125 0.05 1 1002 112 111 LYS H H 7.916 0.02 1 1003 112 111 LYS CA C 54.617 0.05 1 1004 112 111 LYS HA H 4.257 0.02 1 1005 112 111 LYS CB C 30.097 0.05 1 1006 112 111 LYS HB3 H 1.865 0.02 2 1007 112 111 LYS CG C 21.881 0.05 1 1008 112 111 LYS HG2 H 1.497 0.02 2 1009 112 111 LYS CD C 26.376 0.05 1 1010 112 111 LYS HD2 H 1.640 0.02 2 1011 113 112 LYS N N 120.750 0.05 1 1012 113 112 LYS H H 7.992 0.02 1 1013 113 112 LYS CA C 56.143 0.05 1 1014 113 112 LYS HA H 4.127 0.02 1 1015 113 112 LYS CB C 30.062 0.05 1 1016 113 112 LYS HB3 H 1.864 0.02 2 1017 113 112 LYS CG C 21.884 0.05 1 1018 113 112 LYS HG2 H 1.527 0.02 2 1019 113 112 LYS CD C 26.353 0.05 1 1020 113 112 LYS HD2 H 1.684 0.02 2 1021 113 112 LYS CE C 39.513 0.05 1 1022 113 112 LYS HE2 H 2.971 0.02 2 1023 114 113 LYS N N 121.574 0.05 1 1024 114 113 LYS H H 8.106 0.02 1 1025 114 113 LYS CA C 54.323 0.05 1 1026 114 113 LYS HA H 4.212 0.02 1 1027 114 113 LYS CB C 30.135 0.05 1 1028 114 113 LYS HB3 H 1.834 0.02 2 1029 114 113 LYS CG C 21.921 0.05 1 1030 114 113 LYS HG2 H 1.469 0.02 2 1031 114 113 LYS CD C 26.474 0.05 1 1032 114 113 LYS HD2 H 1.754 0.02 2 1033 114 113 LYS CE C 39.501 0.05 1 1034 114 113 LYS HE2 H 3.053 0.02 2 1035 115 114 ALA N N 124.108 0.05 1 1036 115 114 ALA H H 8.162 0.02 1 1037 115 114 ALA CA C 50.260 0.05 1 1038 115 114 ALA HA H 4.242 0.02 1 1039 115 114 ALA CB C 16.359 0.05 1 1040 115 114 ALA HB H 1.400 0.02 1 1041 116 115 GLN N N 119.025 0.05 1 1042 116 115 GLN H H 8.211 0.02 1 1043 116 115 GLN CA C 53.793 0.05 1 1044 116 115 GLN HA H 4.254 0.02 1 1045 116 115 GLN CB C 26.508 0.05 1 1046 116 115 GLN HB2 H 2.093 0.02 2 1047 116 115 GLN CG C 31.235 0.05 1 1048 116 115 GLN HG2 H 2.412 0.02 2 1049 117 116 GLN N N 120.906 0.05 1 1050 117 116 GLN H H 8.206 0.02 1 1051 117 116 GLN CA C 53.677 0.05 1 1052 117 116 GLN HA H 4.259 0.02 1 1053 117 116 GLN CB C 26.905 0.05 1 1054 117 116 GLN HB2 H 2.003 0.02 2 1055 117 116 GLN CG C 31.309 0.05 1 1056 117 116 GLN HG2 H 2.346 0.02 2 1057 118 117 ALA N N 124.890 0.05 1 1058 118 117 ALA H H 8.258 0.02 1 1059 118 117 ALA CA C 50.114 0.05 1 1060 118 117 ALA HA H 4.256 0.02 1 1061 118 117 ALA CB C 16.343 0.05 1 1062 118 117 ALA HB H 1.389 0.02 1 1063 119 118 ALA N N 122.928 0.05 1 1064 119 118 ALA H H 8.152 0.02 1 1065 119 118 ALA CA C 50.047 0.05 1 1066 119 118 ALA HA H 4.250 0.02 1 1067 119 118 ALA CB C 16.377 0.05 1 1068 119 118 ALA HB H 1.395 0.02 1 1069 120 119 ALA N N 122.547 0.05 1 1070 120 119 ALA H H 8.148 0.02 1 1071 120 119 ALA CA C 50.062 0.05 1 1072 120 119 ALA HA H 4.286 0.02 1 1073 120 119 ALA CB C 16.437 0.05 1 1074 120 119 ALA HB H 1.375 0.02 1 1075 121 120 ASP N N 119.263 0.05 1 1076 121 120 ASP H H 8.238 0.02 1 1077 121 120 ASP CA C 51.735 0.05 1 1078 121 120 ASP HA H 4.650 0.02 1 1079 121 120 ASP CB C 38.458 0.05 1 1080 121 120 ASP HB3 H 2.651 0.02 2 1081 121 120 ASP HB2 H 2.698 0.02 2 1082 122 121 THR N N 113.483 0.05 1 1083 122 121 THR H H 8.064 0.02 1 1084 122 121 THR CA C 59.492 0.05 1 1085 122 121 THR HA H 4.314 0.02 1 1086 122 121 THR CB C 67.111 0.05 1 1087 122 121 THR HB H 4.336 0.02 1 1088 122 121 THR CG2 C 18.827 0.05 1 1089 122 121 THR HG2 H 1.226 0.02 1 1090 123 122 GLY N N 110.504 0.05 1 1091 123 122 GLY H H 8.411 0.02 1 1092 123 122 GLY CA C 42.972 0.05 1 1093 123 122 GLY HA2 H 3.962 0.02 2 1094 124 123 ASN N N 118.646 0.05 1 1095 124 123 ASN H H 8.241 0.02 1 1096 124 123 ASN CA C 51.759 0.05 1 1097 124 123 ASN HA H 4.591 0.02 1 1098 124 123 ASN CB C 35.831 0.05 1 1099 124 123 ASN HB2 H 2.821 0.02 2 1100 125 124 ASN N N 119.088 0.05 1 1101 125 124 ASN H H 8.431 0.02 1 1102 125 124 ASN CA C 50.718 0.05 1 1103 125 124 ASN HA H 4.685 0.02 1 1104 125 124 ASN CB C 36.127 0.05 1 1105 125 124 ASN HB2 H 2.821 0.02 2 1106 126 125 SER N N 115.692 0.05 1 1107 126 125 SER H H 8.251 0.02 1 1108 126 125 SER CA C 55.770 0.05 1 1109 126 125 SER HA H 4.400 0.02 1 1110 126 125 SER CB C 61.604 0.05 1 1111 126 125 SER HB2 H 3.891 0.02 2 1112 127 126 GLN N N 121.582 0.05 1 1113 127 126 GLN H H 8.340 0.02 1 1114 127 126 GLN CA C 53.379 0.05 1 1115 127 126 GLN HA H 4.338 0.02 1 1116 127 126 GLN CB C 26.644 0.05 1 1117 127 126 GLN HB2 H 1.993 0.02 2 1118 127 126 GLN CG C 31.139 0.05 1 1119 127 126 GLN HG2 H 2.322 0.02 2 1120 128 127 VAL N N 119.732 0.05 1 1121 128 127 VAL H H 7.980 0.02 1 1122 128 127 VAL CA C 59.984 0.05 1 1123 128 127 VAL HA H 4.118 0.02 1 1124 128 127 VAL CB C 30.082 0.05 1 1125 128 127 VAL HB H 2.011 0.02 1 1126 128 127 VAL CG2 C 18.104 0.05 1 1127 128 127 VAL HG2 H 0.936 0.02 1 1128 128 127 VAL CG1 C 17.904 0.05 1 1129 128 127 VAL HG1 H 0.827 0.02 1 1130 129 128 SER N N 118.050 0.05 1 1131 129 128 SER H H 8.251 0.02 1 1132 129 128 SER CA C 55.872 0.05 1 1133 129 128 SER HA H 4.238 0.02 1 1134 129 128 SER CB C 61.126 0.05 1 1135 129 128 SER HB2 H 3.872 0.02 2 1136 130 129 GLN N N 121.071 0.05 1 1137 130 129 GLN H H 8.253 0.02 1 1138 130 129 GLN CA C 53.288 0.05 1 1139 130 129 GLN HA H 4.316 0.02 1 1140 130 129 GLN CB C 26.957 0.05 1 1141 130 129 GLN HB2 H 1.973 0.02 2 1142 130 129 GLN CG C 30.976 0.05 1 1143 130 129 GLN HG2 H 2.312 0.02 2 1144 131 130 ASN N N 118.379 0.05 1 1145 131 130 ASN H H 8.266 0.02 1 1146 131 130 ASN CA C 51.093 0.05 1 1147 131 130 ASN HA H 4.603 0.02 1 1148 132 131 TYR N N 120.262 0.05 1 1149 132 131 TYR H H 7.939 0.02 1 1150 132 131 TYR CA C 55.573 0.05 1 1151 132 131 TYR HA H 4.336 0.02 1 1152 132 131 TYR CB C 35.748 0.05 1 1153 132 131 TYR HB2 H 2.876 0.02 2 1154 132 131 TYR CE2 C 115.50 0.05 1 1155 132 131 TYR HE2 H 6.968 0.02 1 stop_ save_