data_6931 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical Shift Assignments of Lm-FABP in complex with oleate ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Luecke Christian . . 2 Qiao Ye . . 3 "van Moerkerk" Herman T.B. . 4 Veerkamp Jacques H. . 5 Hamilton James A. . stop_ _BMRB_accession_number 6931 _BMRB_flat_file_name bmr6931.str _Entry_type new _Submission_date 2006-01-05 _Accession_date 2006-01-05 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 833 '13C chemical shifts' 10 stop_ loop_ _Related_BMRB_accession_number _Relationship 5541 "chemical shifts of non-delipidated Lm-FABP" stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Fatty acid binding protein from the flight muscle of Locusta migratoria: evolutionary variations in fatty acid binding ; _Citation_status published _Citation_type journal _MEDLINE_UI_code . _PubMed_ID 16700541 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lucke Christian . . 2 Qiao Ye . . 3 "van Moerkerk" Herman T.B. . 4 Veerkamp Jacques H. . 5 Hamilton James A. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 45 _Journal_issue 20 _Page_first 6296 _Page_last 6305 _Year 2006 loop_ _Keyword "intracellular lipid binding protein" "fatty acid carrier" "protein-ligand docking" "invertebrate FABP" stop_ save_ ################################## # Molecular system description # ################################## save_system_Lm-FABP _Saveframe_category molecular_system _Mol_system_name "Lm-FABP in complex with oleate" _Abbreviation_common "Lm-FABP in complex with oleate" _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Lm-FABP $Lm-FABP "potassium oleate" $K-OLA stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function "fatty acid carrier" stop_ save_ ######################## # Monomeric polymers # ######################## save_Lm-FABP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "fatty acid binding protein" _Name_variant . _Abbreviation_common Lm-FABP _Mol_thiol_state 'all free' _Details ; The sequence is identical to Swiss-Prot entry P41509, except for the N-terminal methionine (Met0) present in the recombinantly-expressed protein. ; ############################## # Polymer residue sequence # ############################## _Sequence_citation_label $ref_1 ############################## # Polymer residue sequence # ############################## _Residue_count 134 _Mol_residue_sequence ; MVKEFAGIKYKLDSQTNFEE YMKAIGVGAIERKAGLALSP VIELEVLDGDKFKLTSKTAI KNTEFTFKLGEEFDEDTLDG RKVKSIITQDGPNKLVHEQK GDHPTIIIREFSKEQCVITI KLGDLVATRIYKAQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 MET 2 1 VAL 3 2 LYS 4 3 GLU 5 4 PHE 6 5 ALA 7 6 GLY 8 7 ILE 9 8 LYS 10 9 TYR 11 10 LYS 12 11 LEU 13 12 ASP 14 13 SER 15 14 GLN 16 15 THR 17 16 ASN 18 17 PHE 19 18 GLU 20 19 GLU 21 20 TYR 22 21 MET 23 22 LYS 24 23 ALA 25 24 ILE 26 25 GLY 27 26 VAL 28 27 GLY 29 28 ALA 30 29 ILE 31 30 GLU 32 31 ARG 33 32 LYS 34 33 ALA 35 34 GLY 36 35 LEU 37 36 ALA 38 37 LEU 39 38 SER 40 39 PRO 41 40 VAL 42 41 ILE 43 42 GLU 44 43 LEU 45 44 GLU 46 45 VAL 47 46 LEU 48 47 ASP 49 48 GLY 50 49 ASP 51 50 LYS 52 51 PHE 53 52 LYS 54 53 LEU 55 54 THR 56 55 SER 57 56 LYS 58 57 THR 59 58 ALA 60 59 ILE 61 60 LYS 62 61 ASN 63 62 THR 64 63 GLU 65 64 PHE 66 65 THR 67 66 PHE 68 67 LYS 69 68 LEU 70 69 GLY 71 70 GLU 72 71 GLU 73 72 PHE 74 73 ASP 75 74 GLU 76 75 ASP 77 76 THR 78 77 LEU 79 78 ASP 80 79 GLY 81 80 ARG 82 81 LYS 83 82 VAL 84 83 LYS 85 84 SER 86 85 ILE 87 86 ILE 88 87 THR 89 88 GLN 90 89 ASP 91 90 GLY 92 91 PRO 93 92 ASN 94 93 LYS 95 94 LEU 96 95 VAL 97 96 HIS 98 97 GLU 99 98 GLN 100 99 LYS 101 100 GLY 102 101 ASP 103 102 HIS 104 103 PRO 105 104 THR 106 105 ILE 107 106 ILE 108 107 ILE 109 108 ARG 110 109 GLU 111 110 PHE 112 111 SER 113 112 LYS 114 113 GLU 115 114 GLN 116 115 CYS 117 116 VAL 118 117 ILE 119 118 THR 120 119 ILE 121 120 LYS 122 121 LEU 123 122 GLY 124 123 ASP 125 124 LEU 126 125 VAL 127 126 ALA 128 127 THR 129 128 ARG 130 129 ILE 131 130 TYR 132 131 LYS 133 132 ALA 134 133 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-18 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 5541 Lm-FABP 100.00 134 100.00 100.00 3.04e-90 PDB 1FTP "Three-Dimensional Structure Of The Muscle Fatty-Acid- Binding Protein Isolated From The Desert Locust, Schistocerca Gregaria" 99.25 133 97.74 99.25 1.38e-87 PDB 2FLJ "Fatty Acid Binding Protein From Locust Flight Muscle In Complex With Oleate" 100.00 134 100.00 100.00 3.04e-90 GB AAB30739 "M-FABP [Locusta migratoria]" 100.00 134 100.00 100.00 3.04e-90 GB AAK20174 "muscle fatty acid binding protein [Schistocerca gregaria]" 100.00 134 97.76 99.25 1.34e-88 SP P41496 "RecName: Full=Fatty acid-binding protein, muscle; AltName: Full=M-FABP [Schistocerca gregaria]" 100.00 134 97.76 99.25 1.34e-88 SP P41509 "RecName: Full=Fatty acid-binding protein, muscle; AltName: Full=M-FABP [Locusta migratoria]" 100.00 134 100.00 100.00 3.04e-90 stop_ save_ ############# # Ligands # ############# save_K-OLA _Saveframe_category ligand _Mol_type non-polymer _Name_common "potassium oleate" _Abbreviation_common K-OLA _Name_IUPAC . _BMRB_code K-OLA _PDB_code ? _Mol_empirical_formula 'C18 H33 O2 K' _Mol_charge 0 _Mol_paramagnetic no _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 ? ? C15 C15 C ? 0 ? ? C16 C16 C ? 0 ? ? C17 C17 C ? 0 ? ? C18 C18 C ? 0 ? ? K K K ? 0 ? ? 1H2 1H2 H ? 0 ? ? 2H2 2H2 H ? 0 ? ? 1H3 1H3 H ? 0 ? ? 2H3 2H3 H ? 0 ? ? 1H4 1H4 H ? 0 ? ? 2H4 2H4 H ? 0 ? ? 1H5 1H5 H ? 0 ? ? 2H5 2H5 H ? 0 ? ? 1H6 1H6 H ? 0 ? ? 2H6 2H6 H ? 0 ? ? 1H7 1H7 H ? 0 ? ? 2H7 2H7 H ? 0 ? ? 1H8 1H8 H ? 0 ? ? 2H8 2H8 H ? 0 ? ? H9 H9 H ? 0 ? ? H10 H10 H ? 0 ? ? 1H11 1H11 H ? 0 ? ? 2H11 2H11 H ? 0 ? ? 1H12 1H12 H ? 0 ? ? 2H12 2H12 H ? 0 ? ? 1H13 1H13 H ? 0 ? ? 2H13 2H13 H ? 0 ? ? 1H14 1H14 H ? 0 ? ? 2H14 2H14 H ? 0 ? ? 1H15 1H15 H ? 0 ? ? 2H15 2H15 H ? 0 ? ? 1H16 1H16 H ? 0 ? ? 2H16 2H16 H ? 0 ? ? 1H17 1H17 H ? 0 ? ? 2H17 2H17 H ? 0 ? ? 1H18 1H18 H ? 0 ? ? 2H18 2H18 H ? 0 ? ? 3H18 3H18 H ? 0 ? ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING C1 C2 C1 C2 DOUB C1 O1 C1 O1 SING C1 O2 C1 O2 SING O2 K O2 K SING C2 C3 C2 C3 SING C2 1H2 C2 1H2 SING C2 2H2 C2 2H2 SING C3 C4 C3 C4 SING C3 1H3 C3 1H3 SING C3 2H3 C3 2H3 SING C4 C5 C4 C5 SING C4 1H4 C4 1H4 SING C4 2H4 C4 2H4 SING C5 C6 C5 C6 SING C5 1H5 C5 1H5 SING C5 2H5 C5 2H5 SING C6 C7 C6 C7 SING C6 1H6 C6 1H6 SING C6 2H6 C6 2H6 SING C7 C8 C7 C8 SING C7 1H7 C7 1H7 SING C7 2H7 C7 2H7 SING C8 C9 C8 C9 SING C8 1H8 C8 1H8 SING C8 2H8 C8 2H8 DOUB C9 C10 C9 C10 SING C9 H9 C9 H9 SING C10 C11 C10 C11 SING C10 H10 C10 H10 SING C11 C12 C11 C12 SING C11 1H11 C11 1H11 SING C11 2H11 C11 2H11 SING C12 C13 C12 C13 SING C12 1H12 C12 1H12 SING C12 2H12 C12 2H12 SING C13 C14 C13 C14 SING C13 1H13 C13 1H13 SING C13 2H13 C13 2H13 SING C14 C15 C14 C15 SING C14 1H14 C14 1H14 SING C14 2H14 C14 2H14 SING C15 C16 C15 C16 SING C15 1H15 C15 1H15 SING C15 2H15 C15 2H15 SING C16 C17 C16 C17 SING C16 1H16 C16 1H16 SING C16 2H16 C16 2H16 SING C17 C18 C17 C18 SING C17 1H17 C17 1H17 SING C17 2H17 C17 2H17 SING C18 1H18 C18 1H18 SING C18 2H18 C18 2H18 SING C18 3H18 C18 3H18 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Tissue $Lm-FABP Locust 7004 Eukaryota Metazoa Locusta migratoria "flight muscle" stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $Lm-FABP 'recombinant technology' "E. coli" Escherichia coli "BL21 (DE3)" plasmid pET-3d stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Lm-FABP 2 mM . $K-OLA 2 mM "[U-13C]" stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 2.6 loop_ _Task processing stop_ _Details Bruker save_ save_AURELIA _Saveframe_category software _Name AURELIA _Version 2.5.9 loop_ _Task analysis stop_ _Details Bruker save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 1H-1H TOCSY 1H-1H NOESY 1H-13C HSQC 3D 1H-13C NOESY-HSQC ; _Details ; NOESY mixing times were set to 150ms; TOCSY spinlock times of either 80ms or 6ms were used. ; save_ ####################### # Sample conditions # ####################### save_cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.5 0.1 pH temperature 308 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference 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 H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_shifts_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name Lm-FABP 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 0 1 MET HA H 4.28 0.01 1 2 0 1 MET HB2 H 2.41 0.01 2 3 0 1 MET HB3 H 2.22 0.01 2 4 0 1 MET HG2 H 2.80 0.01 2 5 0 1 MET HG3 H 2.75 0.01 2 6 1 2 VAL H H 9.12 0.01 1 7 1 2 VAL HA H 4.42 0.01 1 8 1 2 VAL HB H 1.99 0.01 1 9 1 2 VAL HG1 H 0.75 0.01 1 10 1 2 VAL HG2 H 0.75 0.01 1 11 2 3 LYS H H 8.12 0.01 1 12 2 3 LYS HA H 3.76 0.01 1 13 2 3 LYS HB2 H 1.83 0.01 2 14 2 3 LYS HB3 H 1.67 0.01 2 15 2 3 LYS HG2 H 1.43 0.01 2 16 2 3 LYS HG3 H 1.37 0.01 2 17 2 3 LYS HD2 H 1.56 0.01 1 18 2 3 LYS HD3 H 1.56 0.01 1 19 2 3 LYS HE2 H 2.91 0.01 1 20 2 3 LYS HE3 H 2.91 0.01 1 21 3 4 GLU H H 7.70 0.01 1 22 3 4 GLU HA H 3.87 0.01 1 23 3 4 GLU HB2 H 1.42 0.01 1 24 3 4 GLU HB3 H 1.42 0.01 1 25 3 4 GLU HG2 H 1.96 0.01 2 26 3 4 GLU HG3 H 1.73 0.01 2 27 4 5 PHE H H 7.47 0.01 1 28 4 5 PHE HA H 4.68 0.01 1 29 4 5 PHE HB2 H 4.08 0.01 2 30 4 5 PHE HB3 H 2.28 0.01 2 31 4 5 PHE HD1 H 6.99 0.01 1 32 4 5 PHE HD2 H 6.99 0.01 1 33 4 5 PHE HE1 H 7.14 0.01 1 34 4 5 PHE HE2 H 7.14 0.01 1 35 4 5 PHE HZ H 7.19 0.01 1 36 5 6 ALA H H 7.07 0.01 1 37 5 6 ALA HA H 4.33 0.01 1 38 5 6 ALA HB H 1.39 0.01 1 39 6 7 GLY H H 9.03 0.01 1 40 6 7 GLY HA2 H 4.24 0.01 2 41 6 7 GLY HA3 H 4.11 0.01 2 42 7 8 ILE H H 7.42 0.01 1 43 7 8 ILE HA H 3.86 0.01 1 44 7 8 ILE HB H 1.68 0.01 1 45 7 8 ILE HG12 H 1.50 0.01 2 46 7 8 ILE HG13 H 1.22 0.01 2 47 7 8 ILE HG2 H 0.13 0.01 1 48 7 8 ILE HD1 H 0.87 0.01 1 49 8 9 LYS H H 8.30 0.01 1 50 8 9 LYS HA H 4.75 0.01 1 51 8 9 LYS HB2 H 1.67 0.01 2 52 8 9 LYS HB3 H 1.45 0.01 2 53 8 9 LYS HG2 H 1.37 0.01 2 54 8 9 LYS HG3 H 1.25 0.01 2 55 8 9 LYS HD2 H 1.57 0.01 1 56 8 9 LYS HD3 H 1.57 0.01 1 57 8 9 LYS HE2 H 2.93 0.01 1 58 8 9 LYS HE3 H 2.93 0.01 1 59 9 10 TYR H H 9.06 0.01 1 60 9 10 TYR HA H 5.06 0.01 1 61 9 10 TYR HB2 H 2.69 0.01 2 62 9 10 TYR HB3 H 2.56 0.01 2 63 9 10 TYR HD1 H 6.77 0.01 1 64 9 10 TYR HD2 H 6.77 0.01 1 65 9 10 TYR HE1 H 6.73 0.01 1 66 9 10 TYR HE2 H 6.73 0.01 1 67 10 11 LYS H H 9.22 0.01 1 68 10 11 LYS HA H 5.54 0.01 1 69 10 11 LYS HB2 H 1.96 0.01 2 70 10 11 LYS HB3 H 1.59 0.01 2 71 10 11 LYS HG2 H 1.48 0.01 2 72 10 11 LYS HG3 H 1.34 0.01 2 73 10 11 LYS HD2 H 1.61 0.01 1 74 10 11 LYS HD3 H 1.61 0.01 1 75 10 11 LYS HE2 H 3.03 0.01 1 76 10 11 LYS HE3 H 3.03 0.01 1 77 11 12 LEU H H 8.15 0.01 1 78 11 12 LEU HA H 3.20 0.01 1 79 11 12 LEU HB2 H 1.47 0.01 2 80 11 12 LEU HB3 H 0.95 0.01 2 81 11 12 LEU HG H 1.07 0.01 1 82 11 12 LEU HD1 H 0.04 0.01 1 83 11 12 LEU HD2 H 0.68 0.01 1 84 12 13 ASP H H 9.63 0.01 1 85 12 13 ASP HA H 4.89 0.01 1 86 12 13 ASP HB2 H 2.50 0.01 1 87 12 13 ASP HB3 H 2.50 0.01 1 88 13 14 SER H H 7.73 0.01 1 89 13 14 SER HA H 4.63 0.01 1 90 13 14 SER HB2 H 3.82 0.01 1 91 13 14 SER HB3 H 3.82 0.01 1 92 14 15 GLN H H 8.40 0.01 1 93 14 15 GLN HA H 5.36 0.01 1 94 14 15 GLN HB2 H 2.24 0.01 2 95 14 15 GLN HB3 H 2.13 0.01 2 96 14 15 GLN HG2 H 2.43 0.01 1 97 14 15 GLN HG3 H 2.43 0.01 1 98 14 15 GLN HE21 H 7.55 0.01 2 99 14 15 GLN HE22 H 7.26 0.01 2 100 15 16 THR H H 9.31 0.01 1 101 15 16 THR HA H 4.70 0.01 1 102 15 16 THR HB H 4.03 0.01 1 103 15 16 THR HG2 H 1.23 0.01 1 104 16 17 ASN H H 9.28 0.01 1 105 16 17 ASN HA H 5.02 0.01 1 106 16 17 ASN HB2 H 3.38 0.01 2 107 16 17 ASN HB3 H 3.18 0.01 2 108 16 17 ASN HD21 H 7.49 0.01 2 109 16 17 ASN HD22 H 6.87 0.01 2 110 17 18 PHE H H 8.38 0.01 1 111 17 18 PHE HA H 4.36 0.01 1 112 17 18 PHE HB2 H 2.82 0.01 1 113 17 18 PHE HB3 H 2.82 0.01 1 114 17 18 PHE HD1 H 6.93 0.01 1 115 17 18 PHE HD2 H 6.93 0.01 1 116 17 18 PHE HE1 H 7.05 0.01 1 117 17 18 PHE HE2 H 7.05 0.01 1 118 17 18 PHE HZ H 7.03 0.01 9 119 18 19 GLU H H 8.87 0.01 1 120 18 19 GLU HA H 3.60 0.01 1 121 18 19 GLU HB2 H 2.03 0.01 2 122 18 19 GLU HB3 H 2.01 0.01 2 123 18 19 GLU HG2 H 2.23 0.01 1 124 18 19 GLU HG3 H 2.23 0.01 1 125 19 20 GLU H H 8.75 0.01 1 126 19 20 GLU HA H 3.70 0.01 1 127 19 20 GLU HB2 H 2.09 0.01 2 128 19 20 GLU HB3 H 1.81 0.01 2 129 19 20 GLU HG2 H 2.50 0.01 2 130 19 20 GLU HG3 H 2.27 0.01 2 131 20 21 TYR H H 7.59 0.01 1 132 20 21 TYR HA H 3.91 0.01 1 133 20 21 TYR HB2 H 2.87 0.01 1 134 20 21 TYR HB3 H 2.87 0.01 1 135 20 21 TYR HD1 H 6.63 0.01 1 136 20 21 TYR HD2 H 6.63 0.01 1 137 20 21 TYR HE1 H 6.55 0.01 1 138 20 21 TYR HE2 H 6.55 0.01 1 139 21 22 MET H H 7.54 0.01 1 140 21 22 MET HA H 3.22 0.01 1 141 21 22 MET HB2 H 2.07 0.01 2 142 21 22 MET HB3 H 1.63 0.01 2 143 21 22 MET HG2 H 1.98 0.01 2 144 21 22 MET HG3 H 1.35 0.01 2 145 22 23 LYS H H 8.25 0.01 1 146 22 23 LYS HA H 3.75 0.01 1 147 22 23 LYS HB2 H 1.78 0.01 2 148 22 23 LYS HB3 H 1.58 0.01 2 149 22 23 LYS HG2 H 1.36 0.01 2 150 22 23 LYS HG3 H 1.16 0.01 2 151 22 23 LYS HD2 H 1.56 0.01 2 152 22 23 LYS HD3 H 1.49 0.01 2 153 22 23 LYS HE2 H 2.80 0.01 2 154 22 23 LYS HE3 H 2.78 0.01 2 155 23 24 ALA H H 7.69 0.01 1 156 23 24 ALA HA H 3.97 0.01 1 157 23 24 ALA HB H 1.31 0.01 1 158 24 25 ILE H H 6.93 0.01 1 159 24 25 ILE HA H 3.60 0.01 1 160 24 25 ILE HB H 1.46 0.01 1 161 24 25 ILE HG12 H 0.90 0.01 2 162 24 25 ILE HG13 H 0.72 0.01 2 163 24 25 ILE HG2 H 0.28 0.01 1 164 24 25 ILE HD1 H 0.41 0.01 1 165 25 26 GLY H H 7.29 0.01 1 166 25 26 GLY HA2 H 4.05 0.01 2 167 25 26 GLY HA3 H 3.54 0.01 2 168 26 27 VAL H H 7.62 0.01 1 169 26 27 VAL HA H 3.75 0.01 1 170 26 27 VAL HB H 1.46 0.01 1 171 26 27 VAL HG1 H 1.02 0.01 1 172 26 27 VAL HG2 H 0.78 0.01 1 173 27 28 GLY H H 8.99 0.01 1 174 27 28 GLY HA2 H 4.01 0.01 1 175 27 28 GLY HA3 H 4.01 0.01 1 176 28 29 ALA H H 8.42 0.01 1 177 28 29 ALA HA H 3.69 0.01 1 178 28 29 ALA HB H 1.44 0.01 1 179 29 30 ILE H H 8.36 0.01 1 180 29 30 ILE HA H 3.72 0.01 1 181 29 30 ILE HB H 1.83 0.01 1 182 29 30 ILE HG12 H 1.57 0.01 2 183 29 30 ILE HG13 H 1.26 0.01 2 184 29 30 ILE HG2 H 0.84 0.01 1 185 29 30 ILE HD1 H 0.85 0.01 1 186 30 31 GLU H H 8.47 0.01 1 187 30 31 GLU HA H 3.88 0.01 1 188 30 31 GLU HB2 H 2.13 0.01 2 189 30 31 GLU HB3 H 1.67 0.01 2 190 30 31 GLU HG2 H 2.47 0.01 2 191 30 31 GLU HG3 H 2.18 0.01 2 192 31 32 ARG H H 8.77 0.01 1 193 31 32 ARG HA H 4.05 0.01 1 194 31 32 ARG HB2 H 1.96 0.01 1 195 31 32 ARG HB3 H 1.96 0.01 1 196 31 32 ARG HG2 H 1.52 0.01 1 197 31 32 ARG HG3 H 1.52 0.01 1 198 32 33 LYS H H 7.40 0.01 1 199 32 33 LYS HA H 3.91 0.01 1 200 32 33 LYS HB2 H 1.91 0.01 1 201 32 33 LYS HB3 H 1.91 0.01 1 202 32 33 LYS HG2 H 1.55 0.01 2 203 32 33 LYS HG3 H 1.44 0.01 2 204 32 33 LYS HD2 H 1.65 0.01 1 205 32 33 LYS HD3 H 1.65 0.01 1 206 32 33 LYS HE2 H 2.96 0.01 1 207 32 33 LYS HE3 H 2.96 0.01 1 208 33 34 ALA H H 7.42 0.01 1 209 33 34 ALA HA H 4.11 0.01 1 210 33 34 ALA HB H 1.43 0.01 1 211 34 35 GLY H H 8.94 0.01 1 212 34 35 GLY HA2 H 3.75 0.01 2 213 34 35 GLY HA3 H 3.61 0.01 2 214 35 36 LEU H H 8.27 0.01 1 215 35 36 LEU HA H 4.16 0.01 1 216 35 36 LEU HB2 H 1.84 0.01 2 217 35 36 LEU HB3 H 1.67 0.01 2 218 35 36 LEU HG H 1.85 0.01 1 219 35 36 LEU HD1 H 0.99 0.01 2 220 35 36 LEU HD2 H 0.92 0.01 2 221 36 37 ALA H H 8.28 0.01 1 222 36 37 ALA HA H 4.19 0.01 1 223 36 37 ALA HB H 1.45 0.01 1 224 37 38 LEU H H 6.96 0.01 1 225 37 38 LEU HA H 4.33 0.01 1 226 37 38 LEU HB2 H 1.97 0.01 2 227 37 38 LEU HB3 H 1.31 0.01 2 228 37 38 LEU HG H 2.35 0.01 1 229 37 38 LEU HD1 H 1.03 0.01 2 230 37 38 LEU HD2 H 0.97 0.01 2 231 38 39 SER H H 8.51 0.01 1 232 38 39 SER HA H 4.87 0.01 1 233 38 39 SER HB2 H 3.80 0.01 2 234 38 39 SER HB3 H 3.76 0.01 2 235 39 40 PRO HA H 4.68 0.01 9 236 39 40 PRO HB2 H 2.30 0.01 2 237 39 40 PRO HB3 H 2.00 0.01 2 238 39 40 PRO HG2 H 2.13 0.01 2 239 39 40 PRO HG3 H 1.77 0.01 2 240 39 40 PRO HD2 H 3.56 0.01 2 241 39 40 PRO HD3 H 3.36 0.01 2 242 40 41 VAL H H 8.33 0.01 1 243 40 41 VAL HA H 5.33 0.01 1 244 40 41 VAL HB H 1.92 0.01 1 245 40 41 VAL HG1 H 1.03 0.01 2 246 40 41 VAL HG2 H 0.87 0.01 2 247 41 42 ILE H H 9.70 0.01 1 248 41 42 ILE HA H 5.67 0.01 1 249 41 42 ILE HB H 1.65 0.01 1 250 41 42 ILE HG12 H 1.36 0.01 2 251 41 42 ILE HG13 H 0.62 0.01 2 252 41 42 ILE HG2 H 0.75 0.01 1 253 41 42 ILE HD1 H -0.11 0.01 1 254 42 43 GLU H H 7.60 0.01 1 255 42 43 GLU HA H 4.68 0.01 1 256 42 43 GLU HB2 H 1.95 0.01 2 257 42 43 GLU HB3 H 1.77 0.01 2 258 42 43 GLU HG2 H 2.09 0.01 1 259 42 43 GLU HG3 H 2.09 0.01 1 260 43 44 LEU H H 9.96 0.01 1 261 43 44 LEU HA H 5.26 0.01 1 262 43 44 LEU HB2 H 1.79 0.01 2 263 43 44 LEU HB3 H 1.25 0.01 2 264 43 44 LEU HG H 1.36 0.01 1 265 43 44 LEU HD1 H 0.76 0.01 2 266 43 44 LEU HD2 H 0.32 0.01 2 267 44 45 GLU H H 9.51 0.01 1 268 44 45 GLU HA H 4.79 0.01 1 269 44 45 GLU HB2 H 1.91 0.01 2 270 44 45 GLU HB3 H 1.72 0.01 2 271 44 45 GLU HG2 H 2.09 0.01 1 272 44 45 GLU HG3 H 2.09 0.01 1 273 45 46 VAL H H 8.52 0.01 1 274 45 46 VAL HA H 4.02 0.01 1 275 45 46 VAL HB H 1.85 0.01 1 276 45 46 VAL HG1 H 0.85 0.01 2 277 45 46 VAL HG2 H 0.74 0.01 2 278 46 47 LEU H H 8.05 0.01 1 279 46 47 LEU HA H 4.53 0.01 1 280 46 47 LEU HB2 H 1.50 0.01 2 281 46 47 LEU HB3 H 1.22 0.01 2 282 46 47 LEU HG H 1.29 0.01 1 283 46 47 LEU HD1 H 0.67 0.01 2 284 46 47 LEU HD2 H 0.64 0.01 2 285 47 48 ASP H H 7.94 0.01 1 286 47 48 ASP HA H 4.38 0.01 1 287 47 48 ASP HB2 H 2.56 0.01 2 288 47 48 ASP HB3 H 2.54 0.01 2 289 48 49 GLY H H 8.45 0.01 1 290 48 49 GLY HA2 H 3.77 0.01 2 291 48 49 GLY HA3 H 3.64 0.01 2 292 49 50 ASP H H 8.24 0.01 1 293 49 50 ASP HA H 4.25 0.01 1 294 49 50 ASP HB2 H 2.80 0.01 2 295 49 50 ASP HB3 H 2.76 0.01 2 296 50 51 LYS H H 6.65 0.01 1 297 50 51 LYS HA H 4.68 0.01 1 298 50 51 LYS HB2 H 1.51 0.01 2 299 50 51 LYS HB3 H 1.33 0.01 2 300 50 51 LYS HG2 H 1.09 0.01 1 301 50 51 LYS HG3 H 1.09 0.01 1 302 50 51 LYS HD2 H 1.51 0.01 1 303 50 51 LYS HD3 H 1.51 0.01 1 304 50 51 LYS HE2 H 2.84 0.01 1 305 50 51 LYS HE3 H 2.84 0.01 1 306 51 52 PHE H H 8.59 0.01 1 307 51 52 PHE HA H 4.88 0.01 1 308 51 52 PHE HB2 H 2.32 0.01 2 309 51 52 PHE HB3 H 1.02 0.01 2 310 51 52 PHE HD1 H 6.83 0.01 1 311 51 52 PHE HD2 H 6.83 0.01 1 312 51 52 PHE HE1 H 7.04 0.01 1 313 51 52 PHE HE2 H 7.04 0.01 1 314 51 52 PHE HZ H 7.16 0.01 1 315 52 53 LYS H H 8.72 0.01 1 316 52 53 LYS HA H 5.25 0.01 1 317 52 53 LYS HB2 H 1.54 0.01 2 318 52 53 LYS HB3 H 1.40 0.01 2 319 52 53 LYS HG2 H 1.23 0.01 2 320 52 53 LYS HG3 H 0.99 0.01 2 321 52 53 LYS HD2 H 1.39 0.01 1 322 52 53 LYS HD3 H 1.39 0.01 1 323 52 53 LYS HE2 H 2.60 0.01 2 324 52 53 LYS HE3 H 2.57 0.01 2 325 53 54 LEU H H 8.08 0.01 1 326 53 54 LEU HA H 5.24 0.01 1 327 53 54 LEU HB2 H 1.22 0.01 2 328 53 54 LEU HB3 H 0.80 0.01 2 329 53 54 LEU HG H 0.97 0.01 1 330 53 54 LEU HD1 H 0.80 0.01 1 331 53 54 LEU HD2 H 0.97 0.01 1 332 54 55 THR H H 8.52 0.01 1 333 54 55 THR HA H 4.86 0.01 1 334 54 55 THR HB H 4.21 0.01 1 335 54 55 THR HG2 H 1.14 0.01 1 336 55 56 SER H H 8.58 0.01 1 337 55 56 SER HA H 5.19 0.01 1 338 55 56 SER HB2 H 3.76 0.01 1 339 55 56 SER HB3 H 3.76 0.01 1 340 56 57 LYS H H 9.24 0.01 1 341 56 57 LYS HA H 5.23 0.01 1 342 56 57 LYS HB2 H 1.85 0.01 2 343 56 57 LYS HB3 H 1.72 0.01 2 344 56 57 LYS HG2 H 1.29 0.01 1 345 56 57 LYS HG3 H 1.29 0.01 1 346 56 57 LYS HD2 H 1.55 0.01 1 347 56 57 LYS HD3 H 1.55 0.01 1 348 56 57 LYS HE2 H 2.92 0.01 1 349 56 57 LYS HE3 H 2.92 0.01 1 350 57 58 THR H H 8.20 0.01 1 351 57 58 THR HA H 4.89 0.01 1 352 57 58 THR HB H 4.43 0.01 1 353 57 58 THR HG2 H 1.28 0.01 1 354 58 59 ALA H H 7.12 0.01 1 355 58 59 ALA HA H 4.40 0.01 1 356 58 59 ALA HB H 1.49 0.01 1 357 59 60 ILE H H 7.17 0.01 1 358 59 60 ILE HA H 4.36 0.01 1 359 59 60 ILE HB H 1.79 0.01 1 360 59 60 ILE HG12 H 1.39 0.01 2 361 59 60 ILE HG13 H 1.14 0.01 2 362 59 60 ILE HG2 H 0.88 0.01 1 363 59 60 ILE HD1 H 0.85 0.01 1 364 60 61 LYS H H 6.89 0.01 1 365 60 61 LYS HA H 4.36 0.01 1 366 60 61 LYS HB2 H 1.92 0.01 2 367 60 61 LYS HB3 H 1.55 0.01 2 368 60 61 LYS HG2 H 1.39 0.01 2 369 60 61 LYS HG3 H 1.29 0.01 2 370 60 61 LYS HD2 H 1.73 0.01 1 371 60 61 LYS HD3 H 1.73 0.01 1 372 60 61 LYS HE2 H 2.98 0.01 1 373 60 61 LYS HE3 H 2.98 0.01 1 374 61 62 ASN H H 8.90 0.01 1 375 61 62 ASN HA H 5.81 0.01 1 376 61 62 ASN HB2 H 3.13 0.01 2 377 61 62 ASN HB3 H 2.80 0.01 2 378 61 62 ASN HD21 H 7.45 0.01 2 379 61 62 ASN HD22 H 6.61 0.01 2 380 62 63 THR H H 9.43 0.01 1 381 62 63 THR HA H 4.92 0.01 1 382 62 63 THR HB H 4.46 0.01 1 383 62 63 THR HG2 H 1.14 0.01 1 384 63 64 GLU H H 8.55 0.01 1 385 63 64 GLU HA H 5.25 0.01 1 386 63 64 GLU HB2 H 2.30 0.01 2 387 63 64 GLU HB3 H 1.76 0.01 2 388 63 64 GLU HG2 H 2.17 0.01 2 389 63 64 GLU HG3 H 2.01 0.01 2 390 64 65 PHE H H 7.93 0.01 1 391 64 65 PHE HA H 5.06 0.01 1 392 64 65 PHE HB2 H 3.75 0.01 2 393 64 65 PHE HB3 H 3.13 0.01 2 394 64 65 PHE HD1 H 6.87 0.01 1 395 64 65 PHE HD2 H 6.87 0.01 1 396 64 65 PHE HE1 H 6.94 0.01 1 397 64 65 PHE HE2 H 6.94 0.01 1 398 64 65 PHE HZ H 6.76 0.01 1 399 65 66 THR H H 8.15 0.01 1 400 65 66 THR HA H 5.34 0.01 1 401 65 66 THR HB H 3.89 0.01 1 402 65 66 THR HG2 H 1.05 0.01 1 403 66 67 PHE H H 9.00 0.01 1 404 66 67 PHE HA H 4.97 0.01 1 405 66 67 PHE HB2 H 2.73 0.01 1 406 66 67 PHE HB3 H 2.73 0.01 1 407 66 67 PHE HD1 H 6.73 0.01 1 408 66 67 PHE HD2 H 6.73 0.01 1 409 66 67 PHE HE1 H 6.75 0.01 1 410 66 67 PHE HE2 H 6.75 0.01 1 411 66 67 PHE HZ H 6.54 0.01 1 412 67 68 LYS H H 9.05 0.01 1 413 67 68 LYS HA H 4.81 0.01 1 414 67 68 LYS HB2 H 1.89 0.01 2 415 67 68 LYS HB3 H 1.53 0.01 2 416 67 68 LYS HG2 H 1.44 0.01 1 417 67 68 LYS HG3 H 1.44 0.01 1 418 67 68 LYS HD2 H 1.69 0.01 1 419 67 68 LYS HD3 H 1.69 0.01 1 420 67 68 LYS HE2 H 3.00 0.01 1 421 67 68 LYS HE3 H 3.00 0.01 1 422 68 69 LEU H H 9.18 0.01 1 423 68 69 LEU HA H 4.59 0.01 1 424 68 69 LEU HB2 H 1.97 0.01 2 425 68 69 LEU HB3 H 1.62 0.01 2 426 68 69 LEU HG H 1.05 0.01 1 427 68 69 LEU HD1 H 0.75 0.01 1 428 68 69 LEU HD2 H 0.75 0.01 1 429 69 70 GLY H H 9.44 0.01 1 430 69 70 GLY HA2 H 4.30 0.01 2 431 69 70 GLY HA3 H 3.47 0.01 2 432 70 71 GLU H H 7.73 0.01 1 433 70 71 GLU HA H 4.86 0.01 1 434 70 71 GLU HB2 H 1.98 0.01 1 435 70 71 GLU HB3 H 1.98 0.01 1 436 70 71 GLU HG2 H 2.30 0.01 1 437 70 71 GLU HG3 H 2.30 0.01 1 438 71 72 GLU H H 9.13 0.01 1 439 71 72 GLU HA H 5.00 0.01 1 440 71 72 GLU HB2 H 1.98 0.01 1 441 71 72 GLU HB3 H 1.98 0.01 1 442 71 72 GLU HG2 H 2.14 0.01 1 443 71 72 GLU HG3 H 2.14 0.01 1 444 72 73 PHE H H 9.26 0.01 1 445 72 73 PHE HA H 5.15 0.01 1 446 72 73 PHE HB2 H 3.43 0.01 2 447 72 73 PHE HB3 H 3.26 0.01 2 448 72 73 PHE HD1 H 7.33 0.01 1 449 72 73 PHE HD2 H 7.33 0.01 1 450 72 73 PHE HE1 H 6.46 0.01 1 451 72 73 PHE HE2 H 6.46 0.01 1 452 72 73 PHE HZ H 5.79 0.01 1 453 73 74 ASP H H 8.42 0.01 1 454 73 74 ASP HA H 5.06 0.01 1 455 73 74 ASP HB2 H 2.66 0.01 2 456 73 74 ASP HB3 H 2.50 0.01 2 457 74 75 GLU H H 9.22 0.01 1 458 74 75 GLU HA H 4.68 0.01 1 459 74 75 GLU HB2 H 1.84 0.01 1 460 74 75 GLU HB3 H 1.84 0.01 1 461 74 75 GLU HG2 H 1.96 0.01 9 462 74 75 GLU HG3 H 1.96 0.01 9 463 75 76 ASP H H 8.84 0.01 1 464 75 76 ASP HA H 5.61 0.01 1 465 75 76 ASP HB2 H 2.77 0.01 2 466 75 76 ASP HB3 H 2.73 0.01 2 467 76 77 THR H H 9.31 0.01 1 468 76 77 THR HA H 4.77 0.01 1 469 76 77 THR HB H 4.48 0.01 1 470 76 77 THR HG1 H 6.24 0.01 1 471 76 77 THR HG2 H 0.98 0.01 1 472 77 78 LEU H H 9.33 0.01 1 473 77 78 LEU HA H 3.88 0.01 1 474 78 79 ASP H H 9.16 0.01 1 475 78 79 ASP HA H 4.29 0.01 1 476 78 79 ASP HB2 H 2.69 0.01 2 477 78 79 ASP HB3 H 2.40 0.01 2 478 79 80 GLY H H 7.78 0.01 1 479 79 80 GLY HA2 H 4.22 0.01 2 480 79 80 GLY HA3 H 3.73 0.01 2 481 80 81 ARG H H 7.53 0.01 1 482 80 81 ARG HA H 4.41 0.01 1 483 80 81 ARG HB2 H 1.98 0.01 2 484 80 81 ARG HB3 H 1.50 0.01 2 485 80 81 ARG HG2 H 1.59 0.01 2 486 80 81 ARG HG3 H 1.30 0.01 2 487 80 81 ARG HD2 H 3.25 0.01 2 488 80 81 ARG HD3 H 3.14 0.01 2 489 80 81 ARG HE H 9.60 0.01 1 490 81 82 LYS H H 8.29 0.01 1 491 81 82 LYS HA H 5.31 0.01 1 492 81 82 LYS HB2 H 1.75 0.01 2 493 81 82 LYS HB3 H 1.67 0.01 2 494 81 82 LYS HG2 H 1.37 0.01 1 495 81 82 LYS HG3 H 1.37 0.01 1 496 81 82 LYS HD2 H 1.67 0.01 1 497 81 82 LYS HD3 H 1.67 0.01 1 498 81 82 LYS HE2 H 2.98 0.01 1 499 81 82 LYS HE3 H 2.98 0.01 1 500 82 83 VAL H H 9.04 0.01 1 501 82 83 VAL HA H 4.81 0.01 1 502 82 83 VAL HB H 2.13 0.01 1 503 82 83 VAL HG1 H 0.78 0.01 2 504 82 83 VAL HG2 H 0.59 0.01 2 505 83 84 LYS H H 8.09 0.01 1 506 83 84 LYS HA H 4.79 0.01 1 507 83 84 LYS HB2 H 1.65 0.01 2 508 83 84 LYS HB3 H 1.54 0.01 2 509 83 84 LYS HG2 H 1.38 0.01 2 510 83 84 LYS HG3 H 1.34 0.01 2 511 83 84 LYS HD2 H 1.65 0.01 1 512 83 84 LYS HD3 H 1.65 0.01 1 513 83 84 LYS HE2 H 2.87 0.01 1 514 83 84 LYS HE3 H 2.87 0.01 1 515 84 85 SER H H 8.64 0.01 1 516 84 85 SER HA H 5.73 0.01 1 517 84 85 SER HB2 H 2.97 0.01 1 518 84 85 SER HB3 H 2.97 0.01 1 519 85 86 ILE H H 8.31 0.01 1 520 85 86 ILE HA H 4.27 0.01 1 521 85 86 ILE HB H 1.70 0.01 1 522 85 86 ILE HG12 H 1.44 0.01 9 523 85 86 ILE HG13 H 1.44 0.01 9 524 85 86 ILE HG2 H 0.90 0.01 1 525 85 86 ILE HD1 H 0.83 0.01 1 526 86 87 ILE H H 10.13 0.01 1 527 86 87 ILE HA H 5.44 0.01 1 528 86 87 ILE HB H 1.24 0.01 1 529 86 87 ILE HG12 H 1.09 0.01 2 530 86 87 ILE HG13 H 0.38 0.01 2 531 86 87 ILE HG2 H 0.55 0.01 1 532 86 87 ILE HD1 H -0.53 0.01 1 533 87 88 THR H H 9.09 0.01 1 534 87 88 THR HA H 4.71 0.01 1 535 87 88 THR HB H 4.31 0.01 1 536 87 88 THR HG2 H 1.22 0.01 1 537 88 89 GLN H H 9.02 0.01 1 538 88 89 GLN HA H 5.09 0.01 1 539 88 89 GLN HB2 H 2.13 0.01 2 540 88 89 GLN HB3 H 2.05 0.01 2 541 88 89 GLN HG2 H 2.63 0.01 2 542 88 89 GLN HG3 H 2.44 0.01 2 543 88 89 GLN HE21 H 7.44 0.01 2 544 88 89 GLN HE22 H 6.56 0.01 2 545 89 90 ASP H H 8.11 0.01 1 546 89 90 ASP HA H 4.95 0.01 1 547 89 90 ASP HB2 H 2.42 0.01 1 548 89 90 ASP HB3 H 2.42 0.01 1 549 90 91 GLY H H 8.23 0.01 1 550 90 91 GLY HA2 H 4.39 0.01 2 551 90 91 GLY HA3 H 3.93 0.01 2 552 91 92 PRO HA H 4.38 0.01 1 553 91 92 PRO HB2 H 2.10 0.01 1 554 91 92 PRO HB3 H 2.10 0.01 1 555 91 92 PRO HG2 H 2.40 0.01 2 556 91 92 PRO HG3 H 1.93 0.01 2 557 91 92 PRO HD2 H 3.82 0.01 2 558 91 92 PRO HD3 H 3.65 0.01 2 559 92 93 ASN H H 8.30 0.01 1 560 92 93 ASN HA H 5.02 0.01 1 561 92 93 ASN HB2 H 3.31 0.01 2 562 92 93 ASN HB3 H 3.12 0.01 2 563 92 93 ASN HD21 H 7.00 0.01 2 564 92 93 ASN HD22 H 6.52 0.01 2 565 93 94 LYS H H 7.05 0.01 1 566 93 94 LYS HA H 5.72 0.01 1 567 93 94 LYS HB2 H 2.00 0.01 2 568 93 94 LYS HB3 H 1.70 0.01 2 569 93 94 LYS HG2 H 1.35 0.01 2 570 93 94 LYS HG3 H 1.05 0.01 2 571 93 94 LYS HD2 H 1.66 0.01 1 572 93 94 LYS HD3 H 1.66 0.01 1 573 93 94 LYS HE2 H 2.89 0.01 2 574 93 94 LYS HE3 H 2.81 0.01 2 575 94 95 LEU H H 8.75 0.01 1 576 94 95 LEU HA H 5.29 0.01 1 577 94 95 LEU HB2 H 1.81 0.01 2 578 94 95 LEU HB3 H 1.71 0.01 2 579 94 95 LEU HG H 1.37 0.01 1 580 94 95 LEU HD1 H 0.83 0.01 2 581 94 95 LEU HD2 H 0.76 0.01 2 582 95 96 VAL H H 9.73 0.01 1 583 95 96 VAL HA H 4.17 0.01 1 584 95 96 VAL HB H 2.05 0.01 1 585 95 96 VAL HG1 H 0.85 0.01 2 586 95 96 VAL HG2 H 0.81 0.01 2 587 96 97 HIS H H 8.89 0.01 1 588 96 97 HIS HA H 5.50 0.01 1 589 96 97 HIS HB2 H 3.84 0.01 2 590 96 97 HIS HB3 H 2.77 0.01 2 591 96 97 HIS HD2 H 6.34 0.01 1 592 96 97 HIS HE1 H 7.55 0.01 1 593 96 97 HIS HE2 H 10.96 0.01 1 594 97 98 GLU H H 9.45 0.01 1 595 97 98 GLU HA H 4.95 0.01 1 596 97 98 GLU HB2 H 2.05 0.01 2 597 97 98 GLU HB3 H 1.86 0.01 2 598 97 98 GLU HG2 H 2.12 0.01 1 599 97 98 GLU HG3 H 2.12 0.01 1 600 98 99 GLN H H 8.87 0.01 1 601 98 99 GLN HA H 4.92 0.01 1 602 98 99 GLN HB2 H 2.00 0.01 1 603 98 99 GLN HB3 H 2.00 0.01 1 604 98 99 GLN HG2 H 2.32 0.01 1 605 98 99 GLN HG3 H 2.32 0.01 1 606 99 100 LYS H H 8.89 0.01 1 607 99 100 LYS HA H 4.35 0.01 1 608 99 100 LYS HB2 H 1.89 0.01 2 609 99 100 LYS HB3 H 1.79 0.01 2 610 99 100 LYS HG2 H 1.36 0.01 1 611 99 100 LYS HG3 H 1.36 0.01 1 612 99 100 LYS HD2 H 1.58 0.01 1 613 99 100 LYS HD3 H 1.58 0.01 1 614 99 100 LYS HE2 H 2.77 0.01 1 615 99 100 LYS HE3 H 2.77 0.01 1 616 100 101 GLY H H 8.35 0.01 1 617 100 101 GLY HA2 H 4.01 0.01 2 618 100 101 GLY HA3 H 3.88 0.01 2 619 101 102 ASP H H 8.40 0.01 1 620 101 102 ASP HA H 4.15 0.01 1 621 101 102 ASP HB2 H 2.34 0.01 2 622 101 102 ASP HB3 H 2.28 0.01 2 623 102 103 HIS H H 8.14 0.01 1 624 102 103 HIS HA H 4.92 0.01 1 625 102 103 HIS HB2 H 2.89 0.01 2 626 102 103 HIS HB3 H 2.80 0.01 2 627 102 103 HIS HD2 H 7.19 0.01 1 628 102 103 HIS HE1 H 8.45 0.01 1 629 103 104 PRO HA H 4.50 0.01 1 630 103 104 PRO HB2 H 2.33 0.01 1 631 103 104 PRO HB3 H 2.33 0.01 1 632 103 104 PRO HG2 H 2.13 0.01 1 633 103 104 PRO HG3 H 2.13 0.01 1 634 103 104 PRO HD2 H 3.60 0.01 2 635 103 104 PRO HD3 H 3.57 0.01 2 636 104 105 THR H H 8.02 0.01 1 637 104 105 THR HA H 5.00 0.01 1 638 104 105 THR HB H 4.00 0.01 1 639 104 105 THR HG2 H 1.00 0.01 1 640 105 106 ILE H H 8.66 0.01 1 641 105 106 ILE HA H 4.97 0.01 1 642 105 106 ILE HB H 1.78 0.01 1 643 105 106 ILE HG2 H 0.79 0.01 1 644 106 107 ILE H H 9.83 0.01 1 645 106 107 ILE HA H 4.94 0.01 1 646 106 107 ILE HB H 1.61 0.01 1 647 106 107 ILE HG12 H 1.24 0.01 1 648 106 107 ILE HG13 H 1.24 0.01 1 649 106 107 ILE HG2 H 0.59 0.01 1 650 106 107 ILE HD1 H 0.29 0.01 1 651 107 108 ILE H H 10.14 0.01 1 652 107 108 ILE HA H 4.75 0.01 1 653 107 108 ILE HB H 1.92 0.01 1 654 107 108 ILE HG12 H 1.51 0.01 2 655 107 108 ILE HG13 H 1.10 0.01 2 656 107 108 ILE HG2 H 0.90 0.01 1 657 107 108 ILE HD1 H 0.81 0.01 1 658 108 109 ARG H H 8.51 0.01 1 659 108 109 ARG HA H 4.68 0.01 9 660 108 109 ARG HB2 H 1.16 0.01 9 661 108 109 ARG HB3 H 1.16 0.01 9 662 108 109 ARG HG2 H 1.72 0.01 9 663 108 109 ARG HG3 H 1.72 0.01 9 664 109 110 GLU H H 8.51 0.01 1 665 109 110 GLU HA H 4.84 0.01 1 666 109 110 GLU HB2 H 1.91 0.01 2 667 109 110 GLU HB3 H 1.53 0.01 2 668 109 110 GLU HG2 H 2.02 0.01 1 669 109 110 GLU HG3 H 2.02 0.01 1 670 110 111 PHE H H 8.77 0.01 1 671 110 111 PHE HA H 4.16 0.01 1 672 110 111 PHE HB2 H 2.39 0.01 2 673 110 111 PHE HB3 H 2.19 0.01 2 674 110 111 PHE HD1 H 7.25 0.01 1 675 110 111 PHE HD2 H 7.25 0.01 1 676 110 111 PHE HE1 H 6.95 0.01 1 677 110 111 PHE HE2 H 6.95 0.01 1 678 110 111 PHE HZ H 6.77 0.01 1 679 111 112 SER H H 8.28 0.01 1 680 111 112 SER HA H 4.19 0.01 1 681 111 112 SER HB2 H 3.99 0.01 1 682 111 112 SER HB3 H 3.99 0.01 1 683 112 113 LYS H H 9.15 0.01 1 684 112 113 LYS HA H 4.19 0.01 1 685 112 113 LYS HB2 H 2.04 0.01 2 686 112 113 LYS HB3 H 1.95 0.01 2 687 112 113 LYS HG2 H 1.70 0.01 2 688 112 113 LYS HG3 H 1.59 0.01 2 689 112 113 LYS HD2 H 1.80 0.01 1 690 112 113 LYS HD3 H 1.80 0.01 1 691 112 113 LYS HE2 H 3.04 0.01 1 692 112 113 LYS HE3 H 3.04 0.01 1 693 113 114 GLU H H 8.11 0.01 1 694 113 114 GLU HA H 4.45 0.01 1 695 113 114 GLU HB2 H 2.14 0.01 2 696 113 114 GLU HB3 H 2.01 0.01 2 697 113 114 GLU HG2 H 2.42 0.01 2 698 113 114 GLU HG3 H 2.24 0.01 2 699 114 115 GLN H H 7.93 0.01 1 700 114 115 GLN HA H 5.34 0.01 1 701 114 115 GLN HB2 H 1.89 0.01 1 702 114 115 GLN HB3 H 1.89 0.01 1 703 114 115 GLN HG2 H 2.13 0.01 1 704 114 115 GLN HG3 H 2.13 0.01 1 705 115 116 CYS H H 8.71 0.01 1 706 115 116 CYS HA H 4.60 0.01 1 707 115 116 CYS HB2 H -0.54 0.01 1 708 115 116 CYS HB3 H 0.79 0.01 1 709 115 116 CYS HG H 1.51 0.01 1 710 116 117 VAL H H 8.35 0.01 1 711 116 117 VAL HA H 4.27 0.01 1 712 116 117 VAL HB H 1.89 0.01 1 713 116 117 VAL HG1 H 0.85 0.01 2 714 116 117 VAL HG2 H 0.77 0.01 2 715 117 118 ILE H H 9.48 0.01 1 716 117 118 ILE HA H 5.33 0.01 1 717 117 118 ILE HB H 2.11 0.01 1 718 117 118 ILE HG12 H 1.49 0.01 2 719 117 118 ILE HG13 H 0.87 0.01 2 720 117 118 ILE HG2 H 0.69 0.01 1 721 117 118 ILE HD1 H 0.46 0.01 1 722 118 119 THR H H 9.08 0.01 1 723 118 119 THR HA H 4.88 0.01 1 724 118 119 THR HB H 3.87 0.01 1 725 118 119 THR HG2 H 1.06 0.01 1 726 119 120 ILE H H 9.54 0.01 1 727 119 120 ILE HA H 4.52 0.01 1 728 119 120 ILE HB H 2.11 0.01 1 729 119 120 ILE HG2 H 0.68 0.01 1 730 120 121 LYS H H 9.46 0.01 1 731 120 121 LYS HA H 5.28 0.01 1 732 120 121 LYS HB2 H 1.88 0.01 2 733 120 121 LYS HB3 H 1.66 0.01 2 734 120 121 LYS HG2 H 1.29 0.01 1 735 120 121 LYS HG3 H 1.29 0.01 1 736 120 121 LYS HD2 H 1.64 0.01 1 737 120 121 LYS HD3 H 1.64 0.01 1 738 120 121 LYS HE2 H 2.84 0.01 1 739 120 121 LYS HE3 H 2.84 0.01 1 740 121 122 LEU H H 9.55 0.01 1 741 121 122 LEU HA H 4.51 0.01 1 742 121 122 LEU HB2 H 1.36 0.01 1 743 121 122 LEU HB3 H 1.36 0.01 1 744 121 122 LEU HG H 1.36 0.01 1 745 121 122 LEU HD1 H 0.53 0.01 1 746 121 122 LEU HD2 H -0.07 0.01 1 747 122 123 GLY H H 9.12 0.01 1 748 122 123 GLY HA2 H 3.97 0.01 2 749 122 123 GLY HA3 H 3.67 0.01 2 750 123 124 ASP H H 8.74 0.01 1 751 123 124 ASP HA H 4.60 0.01 1 752 123 124 ASP HB2 H 2.76 0.01 2 753 123 124 ASP HB3 H 2.62 0.01 2 754 124 125 LEU H H 8.18 0.01 1 755 124 125 LEU HA H 4.34 0.01 1 756 124 125 LEU HB2 H 2.15 0.01 2 757 124 125 LEU HB3 H 1.65 0.01 2 758 124 125 LEU HG H 1.63 0.01 1 759 124 125 LEU HD1 H 0.88 0.01 1 760 124 125 LEU HD2 H 0.88 0.01 1 761 125 126 VAL H H 8.36 0.01 1 762 125 126 VAL HA H 5.08 0.01 1 763 125 126 VAL HB H 1.86 0.01 1 764 125 126 VAL HG1 H 0.83 0.01 2 765 125 126 VAL HG2 H 0.76 0.01 2 766 126 127 ALA H H 9.53 0.01 1 767 126 127 ALA HA H 5.07 0.01 1 768 126 127 ALA HB H 1.31 0.01 1 769 127 128 THR H H 8.45 0.01 1 770 127 128 THR HA H 5.48 0.01 1 771 127 128 THR HB H 3.84 0.01 1 772 127 128 THR HG2 H 1.08 0.01 1 773 128 129 ARG H H 9.64 0.01 1 774 128 129 ARG HA H 4.82 0.01 1 775 128 129 ARG HB2 H 1.70 0.01 1 776 128 129 ARG HB3 H 1.70 0.01 1 777 128 129 ARG HG2 H 1.52 0.01 2 778 128 129 ARG HG3 H 1.29 0.01 2 779 128 129 ARG HD2 H 3.20 0.01 9 780 128 129 ARG HD3 H 2.61 0.01 9 781 128 129 ARG HE H 6.50 0.01 9 782 128 129 ARG HH21 H 6.20 0.01 9 783 128 129 ARG HH22 H 6.20 0.01 9 784 129 130 ILE H H 9.12 0.01 1 785 129 130 ILE HA H 4.42 0.01 1 786 129 130 ILE HB H 1.99 0.01 1 787 129 130 ILE HG2 H 0.75 0.01 1 788 130 131 TYR H H 8.83 0.01 1 789 130 131 TYR HA H 4.90 0.01 1 790 130 131 TYR HB2 H 2.96 0.01 2 791 130 131 TYR HB3 H 2.50 0.01 2 792 130 131 TYR HD1 H 6.93 0.01 1 793 130 131 TYR HD2 H 6.93 0.01 1 794 130 131 TYR HE1 H 6.44 0.01 1 795 130 131 TYR HE2 H 6.44 0.01 1 796 131 132 LYS H H 9.02 0.01 1 797 131 132 LYS HA H 5.10 0.01 1 798 131 132 LYS HB2 H 2.05 0.01 2 799 131 132 LYS HB3 H 1.88 0.01 2 800 131 132 LYS HG2 H 1.49 0.01 1 801 131 132 LYS HG3 H 1.49 0.01 1 802 131 132 LYS HD2 H 1.71 0.01 1 803 131 132 LYS HD3 H 1.71 0.01 1 804 131 132 LYS HE2 H 2.97 0.01 2 805 131 132 LYS HE3 H 2.93 0.01 2 806 132 133 ALA H H 8.43 0.01 1 807 132 133 ALA HA H 4.41 0.01 1 808 132 133 ALA HB H 1.31 0.01 1 809 133 134 GLN H H 8.40 0.01 1 810 133 134 GLN HA H 4.22 0.01 1 811 133 134 GLN HB2 H 2.13 0.01 2 812 133 134 GLN HB3 H 1.91 0.01 2 813 133 134 GLN HG2 H 2.32 0.01 2 814 133 134 GLN HG3 H 2.24 0.01 2 815 133 134 GLN HE21 H 7.16 0.01 2 816 133 134 GLN HE22 H 6.89 0.01 2 stop_ save_ save_shifts_2 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "potassium oleate" loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . . C1 C 185.0 0.1 1 2 . . C2 C 41.6 0.1 1 3 . . 1H2 H 2.10 0.01 2 4 . . 2H2 H 1.93 0.01 2 5 . . C3 C 29.6 0.1 1 6 . . 1H3 H 1.51 0.01 2 7 . . 2H3 H 1.32 0.01 2 8 . . C7 C 32.8 0.1 1 9 . . 1H7 H 1.59 0.01 2 10 . . 2H7 H 1.39 0.01 2 11 . . C8 C 30.3 0.1 1 12 . . 1H8 H 2.13 0.01 2 13 . . 2H8 H 2.02 0.01 2 14 . . C9 C 132.7 0.1 9 15 . . H9 H 5.26 0.01 9 16 . . C10 C 132.7 0.1 9 17 . . H10 H 5.26 0.01 9 18 . . C11 C 31.1 0.1 1 19 . . 1H11 H 2.20 0.01 2 20 . . 2H11 H 2.13 0.01 2 21 . . C17 C 24.5 0.1 1 22 . . 1H17 H 1.20 0.01 1 23 . . 2H17 H 1.20 0.01 1 24 . . C18 C 16.3 0.1 1 25 . . 1H18 H 0.80 0.01 1 26 . . 2H18 H 0.80 0.01 1 27 . . 3H18 H 0.80 0.01 1 stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _PubMed_ID 8174560 _Citation_full ; R.G.H.J. Maatman, M. Degano, H.T.B. Van Moerkerk, W.J. Van Marrewijk, D.J. Van der Horst, J.C. Sacchettini, and J.H. Veerkamp (1994) Primary structure and binding characteristics of locust and human muscle fatty-acid-binding proteins. Eur. J. Biochem. 221, 801-810. ; save_ save_ref_2 _Saveframe_category citation _PubMed_ID 12766397 _Citation_full ; C. Luecke, N. Kizilbash, H.T.B. Van Moerkerk, J.H. Veerkamp, and J.A. Hamilton (2003) Letter to the Editor: NMR assignment and structural characterization of the fatty acid binding protein from the flight muscle of Locusta migratoria. J. Biomol. NMR 25, 355-356. ; save_