data_19160 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Ligand binding promiscuity of human liver fatty acid binding protein: structural and dynamic insights from an interaction study with glycocholate and oleate ; _BMRB_accession_number 19160 _BMRB_flat_file_name bmr19160.str _Entry_type original _Submission_date 2013-04-12 _Accession_date 2013-04-12 _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 D'Onofrio Mariapina . . 2 Favretto Filippo . . 3 Assfalg Michael . . 4 Molinari Henriette . . 5 Gallo Mariana . . 6 Cicero Daniel . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 heteronucl_NOE 1 T1_relaxation 1 T2_relaxation 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 424 "13C chemical shifts" 360 "15N chemical shifts" 128 "T1 relaxation values" 121 "T2 relaxation values" 113 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-10-17 original author . stop_ _Original_release_date 2013-10-17 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Ligand binding promiscuity of human liver fatty acid binding protein: structural and dynamic insights from an interaction study with glycocholate and oleate' _Citation_status submitted _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Favretto Filippo . . 2 Assfalg Michael . . 3 Gallo Mariana . . 4 Cicero Daniel . . 5 D'Onofrio Mariapina . . 6 Molinari Henriette . . stop_ _Journal_abbreviation ChemBioChem _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . loop_ _Keyword 'fatty acid carrier' GCA 'lipid binding protein' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name hL-FABP:GCA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'human liver fatty acid binding protein' $hL-FABP 'glycocholic acid' $entity_GCH stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_hL-FABP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common hL-FABP _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 135 _Mol_residue_sequence ; MRGSMSFSGKYQLQSQENFE AFMKAIGLPEELIQKGKDIK GVSEIVQNGKHFKFTITAGS KVIQNEFTVGEECELETMTG EKVKTVVQLEGDNKLVTAFK NIKSVTELNGDIITNTMTLG DIVFKRISKRILVPR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -3 MET 2 -2 ARG 3 -1 GLY 4 0 SER 5 1 MET 6 2 SER 7 3 PHE 8 4 SER 9 5 GLY 10 6 LYS 11 7 TYR 12 8 GLN 13 9 LEU 14 10 GLN 15 11 SER 16 12 GLN 17 13 GLU 18 14 ASN 19 15 PHE 20 16 GLU 21 17 ALA 22 18 PHE 23 19 MET 24 20 LYS 25 21 ALA 26 22 ILE 27 23 GLY 28 24 LEU 29 25 PRO 30 26 GLU 31 27 GLU 32 28 LEU 33 29 ILE 34 30 GLN 35 31 LYS 36 32 GLY 37 33 LYS 38 34 ASP 39 35 ILE 40 36 LYS 41 37 GLY 42 38 VAL 43 39 SER 44 40 GLU 45 41 ILE 46 42 VAL 47 43 GLN 48 44 ASN 49 45 GLY 50 46 LYS 51 47 HIS 52 48 PHE 53 49 LYS 54 50 PHE 55 51 THR 56 52 ILE 57 53 THR 58 54 ALA 59 55 GLY 60 56 SER 61 57 LYS 62 58 VAL 63 59 ILE 64 60 GLN 65 61 ASN 66 62 GLU 67 63 PHE 68 64 THR 69 65 VAL 70 66 GLY 71 67 GLU 72 68 GLU 73 69 CYS 74 70 GLU 75 71 LEU 76 72 GLU 77 73 THR 78 74 MET 79 75 THR 80 76 GLY 81 77 GLU 82 78 LYS 83 79 VAL 84 80 LYS 85 81 THR 86 82 VAL 87 83 VAL 88 84 GLN 89 85 LEU 90 86 GLU 91 87 GLY 92 88 ASP 93 89 ASN 94 90 LYS 95 91 LEU 96 92 VAL 97 93 THR 98 94 ALA 99 95 PHE 100 96 LYS 101 97 ASN 102 98 ILE 103 99 LYS 104 100 SER 105 101 VAL 106 102 THR 107 103 GLU 108 104 LEU 109 105 ASN 110 106 GLY 111 107 ASP 112 108 ILE 113 109 ILE 114 110 THR 115 111 ASN 116 112 THR 117 113 MET 118 114 THR 119 115 LEU 120 116 GLY 121 117 ASP 122 118 ILE 123 119 VAL 124 120 PHE 125 121 LYS 126 122 ARG 127 123 ILE 128 124 SER 129 125 LYS 130 126 ARG 131 127 ILE 132 128 LEU 133 129 VAL 134 130 PRO 135 131 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 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 17302 L-FABP 93.33 126 99.21 99.21 1.83e-81 BMRB 17303 L-FABP 93.33 126 99.21 99.21 1.83e-81 BMRB 19188 hL-FABP 100.00 135 100.00 100.00 3.57e-90 BMRB 19189 hL-FABP 100.00 135 100.00 100.00 3.57e-90 BMRB 25333 hL-FABP 100.00 135 100.00 100.00 3.57e-90 PDB 2F73 "Crystal Structure Of Human Fatty Acid Binding Protein 1 (Fabp1)" 94.81 149 99.22 99.22 4.33e-83 PDB 2L67 "Solution Structure Of Human Apo L-fabp" 93.33 126 99.21 99.21 1.83e-81 PDB 2L68 "Solution Structure Of Human Holo L-fabp" 93.33 126 99.21 99.21 1.83e-81 PDB 2LKK "Human L-fabp In Complex With Oleate" 93.33 126 99.21 99.21 1.83e-81 PDB 2PY1 "Solution Structure Of Human Liver Fatty Acid Binding Protein" 95.56 129 99.22 99.22 7.47e-84 PDB 3B2H "Iodide Derivative Of Human Lfabp At High Resolution" 97.04 132 97.71 97.71 5.51e-82 PDB 3B2I "Iodide Derivative Of Human Lfabp" 97.04 132 97.71 97.71 5.51e-82 PDB 3B2J "Iodide Derivative Of Human Lfabp" 97.04 132 97.71 97.71 5.51e-82 PDB 3B2K "Iodide Derivative Of Human Lfabp" 97.04 132 97.71 97.71 5.51e-82 PDB 3B2L "Iodide Derivative Of Human Lfabp" 97.04 132 97.71 97.71 5.51e-82 PDB 3STK "Crystal Structure Of Human Lfabp Complex With Two Molecules Of Palmitic Acid (Holo-Lfabp)" 97.04 132 97.71 97.71 5.51e-82 PDB 3STM "Structure Of Human Lfabp In Complex With One Molecule Of Palmitic Acid" 97.04 132 97.71 97.71 5.51e-82 PDB 3STN "Structure Of Human Lfabp (Apo-Lfabp)" 97.04 132 97.71 97.71 5.51e-82 PDB 3VG2 "Iodide Derivative Of Human Lfabp" 97.04 132 97.71 97.71 5.51e-82 PDB 3VG3 "Cadmium Derivative Of Human Lfabp" 97.04 132 97.71 97.71 5.51e-82 PDB 3VG4 "Cadmium Derivative Of Human Lfabp" 97.04 132 97.71 97.71 5.51e-82 PDB 3VG5 "Barium Derivative Of Human Lfabp" 97.04 132 97.71 97.71 5.51e-82 PDB 3VG6 "Barium Derivative Of Human Lfabp" 97.04 132 97.71 97.71 5.51e-82 PDB 3VG7 "Structure Of Human Lfabp At High Resolution From S-sad" 97.04 132 97.71 97.71 5.51e-82 DBJ BAI46102 "fatty acid binding protein 1, liver [synthetic construct]" 94.07 127 99.21 99.21 2.09e-82 EMBL CAG46887 "FABP1 [Homo sapiens]" 94.07 127 99.21 99.21 2.09e-82 GB AAA52418 "fatty acid binding protein [Homo sapiens]" 94.07 127 100.00 100.00 3.23e-83 GB AAA52419 "L-FABP [Homo sapiens]" 94.07 127 99.21 99.21 2.09e-82 GB AAH22287 "FABP1 protein, partial [Homo sapiens]" 93.33 134 98.41 99.21 2.40e-81 GB AAH32801 "Fatty acid binding protein 1, liver [Homo sapiens]" 94.07 127 99.21 99.21 2.09e-82 GB AAX37108 "fatty acid binding protein 1 [synthetic construct]" 94.07 128 99.21 99.21 2.23e-82 REF NP_001434 "fatty acid-binding protein, liver [Homo sapiens]" 94.07 127 99.21 99.21 2.09e-82 REF XP_001140263 "PREDICTED: fatty acid-binding protein, liver [Pan troglodytes]" 94.07 127 99.21 99.21 2.09e-82 REF XP_003268834 "PREDICTED: fatty acid-binding protein, liver [Nomascus leucogenys]" 94.07 127 97.64 98.43 6.64e-81 REF XP_003805902 "PREDICTED: fatty acid-binding protein, liver [Pan paniscus]" 94.07 127 99.21 99.21 2.09e-82 REF XP_004029642 "PREDICTED: fatty acid-binding protein, liver [Gorilla gorilla gorilla]" 94.07 127 98.43 99.21 5.22e-82 SP P07148 "RecName: Full=Fatty acid-binding protein, liver; AltName: Full=Fatty acid-binding protein 1; AltName: Full=Liver-type fatty aci" 94.07 127 99.21 99.21 2.09e-82 stop_ save_ ############# # Ligands # ############# save_GCH _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'GLYCOCHOLIC ACID' _BMRB_code GCH _PDB_code GCH _Molecular_mass 465.623 _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 C C C . 0 . ? O O O . 0 . ? C1 C1 C . 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 . ? O1 O1 O . 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 . ? C19 C19 C . 0 . ? C20 C20 C . 0 . ? C21 C21 C . 0 . ? C22 C22 C . 0 . ? N N N . 0 . ? CA CA C . 0 . ? O2 O2 O . 0 . ? C23 C23 C . 0 . ? O3 O3 O . 0 . ? C24 C24 C . 0 . ? O4 O4 O . 0 . ? O5 O5 O . 0 . ? H12 H12 H . 0 . ? H1 H1 H . 0 . ? H10 H10 H . 0 . ? H11 H11 H . 0 . ? H9 H9 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H6 H6 H . 0 . ? H7 H7 H . 0 . ? H8 H8 H . 0 . ? H17 H17 H . 0 . ? H18 H18 H . 0 . ? H16 H16 H . 0 . ? H13 H13 H . 0 . ? H15 H15 H . 0 . ? H14 H14 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H40 H40 H . 0 . ? H35 H35 H . 0 . ? H33 H33 H . 0 . ? H34 H34 H . 0 . ? H31 H31 H . 0 . ? H32 H32 H . 0 . ? H30 H30 H . 0 . ? H29 H29 H . 0 . ? H19 H19 H . 0 . ? H20 H20 H . 0 . ? H21 H21 H . 0 . ? H27 H27 H . 0 . ? H28 H28 H . 0 . ? H25 H25 H . 0 . ? H26 H26 H . 0 . ? H24 H24 H . 0 . ? H22 H22 H . 0 . ? H23 H23 H . 0 . ? H36 H36 H . 0 . ? H37 H37 H . 0 . ? H38 H38 H . 0 . ? H39 H39 H . 0 . ? H43 H43 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 C O ? ? SING C C1 ? ? SING C C5 ? ? SING C H12 ? ? SING O H1 ? ? SING C1 C2 ? ? SING C1 H10 ? ? SING C1 H11 ? ? SING C2 C3 ? ? SING C2 C7 ? ? SING C2 H9 ? ? SING C3 C4 ? ? SING C3 C6 ? ? SING C3 C10 ? ? SING C4 C5 ? ? SING C4 H4 ? ? SING C4 H5 ? ? SING C5 H2 ? ? SING C5 H3 ? ? SING C6 H6 ? ? SING C6 H7 ? ? SING C6 H8 ? ? SING C7 C8 ? ? SING C7 H17 ? ? SING C7 H18 ? ? SING C8 O1 ? ? SING C8 C9 ? ? SING C8 H16 ? ? SING O1 H13 ? ? SING C9 C10 ? ? SING C9 C14 ? ? SING C9 H15 ? ? SING C10 C11 ? ? SING C10 H14 ? ? SING C11 C12 ? ? SING C11 H41 ? ? SING C11 H42 ? ? SING C12 C13 ? ? SING C12 O3 ? ? SING C12 H40 ? ? SING C13 C14 ? ? SING C13 C17 ? ? SING C13 C23 ? ? SING C14 C15 ? ? SING C14 H35 ? ? SING C15 C16 ? ? SING C15 H33 ? ? SING C15 H34 ? ? SING C16 C17 ? ? SING C16 H31 ? ? SING C16 H32 ? ? SING C17 C18 ? ? SING C17 H30 ? ? SING C18 C19 ? ? SING C18 C20 ? ? SING C18 H29 ? ? SING C19 H19 ? ? SING C19 H20 ? ? SING C19 H21 ? ? SING C20 C21 ? ? SING C20 H27 ? ? SING C20 H28 ? ? SING C21 C22 ? ? SING C21 H25 ? ? SING C21 H26 ? ? SING C22 N ? ? DOUB C22 O2 ? ? SING N CA ? ? SING N H24 ? ? SING CA C24 ? ? SING CA H22 ? ? SING CA H23 ? ? SING C23 H36 ? ? SING C23 H37 ? ? SING C23 H38 ? ? SING O3 H39 ? ? SING C24 O4 ? ? DOUB C24 O5 ? ? SING O4 H43 ? ? 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 $hL-FABP Human 9606 Eukaryota Metazoa Homo sapiens 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 $hL-FABP 'recombinant technology' . Escherichia coli . pQE50 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $hL-FABP 0.5 mM '[U-100% 13C; U-100% 15N]' H20 93 % 'natural abundance' D2O 7 % 'natural abundance' NaN3 0.01 % 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'with Cryo probe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_standard_Heteronuclear_15N_NOE_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'standard Heteronuclear 15N NOE' _Sample_label $sample_1 save_ save_standard_Heteronuclear_15N_T1_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'standard Heteronuclear 15N T1' _Sample_label $sample_1 save_ save_standard_Heteronuclear_15N_T2_8 _Saveframe_category NMR_applied_experiment _Experiment_name 'standard Heteronuclear 15N T2' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 10 . mM pH 6.5 . pH pressure 1 . atm temperature 298 . 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 TSP C 13 protons ppm 0.00 external indirect . . . 0.251449530 TSP H 1 protons ppm 0.00 external direct . . . 1.000000000 TSP N 15 protons ppm 0.00 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HBHA(CO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'human liver fatty acid binding protein' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 -1 3 GLY HA2 H 4.064 0.02 2 2 -1 3 GLY C C 173.774 0.3 1 3 0 4 SER H H 8.438 0.02 1 4 0 4 SER HA H 4.526 0.02 1 5 0 4 SER HB2 H 3.909 0.02 2 6 0 4 SER C C 174.369 0.3 1 7 0 4 SER CA C 58.549 0.3 1 8 0 4 SER CB C 63.784 0.3 1 9 0 4 SER N N 116.973 0.2 1 10 1 5 MET H H 8.611 0.02 1 11 1 5 MET HA H 4.545 0.02 1 12 1 5 MET HB2 H 2.014 0.02 2 13 1 5 MET C C 175.707 0.3 1 14 1 5 MET CA C 55.113 0.3 1 15 1 5 MET CB C 32.946 0.3 1 16 1 5 MET N N 123.627 0.2 1 17 2 6 SER H H 8.278 0.02 1 18 2 6 SER HA H 4.771 0.02 1 19 2 6 SER HB2 H 3.908 0.02 2 20 2 6 SER HB3 H 3.738 0.02 2 21 2 6 SER C C 175.096 0.3 1 22 2 6 SER CA C 57.076 0.3 1 23 2 6 SER CB C 64.275 0.3 1 24 2 6 SER N N 118.003 0.2 1 25 3 7 PHE H H 9.742 0.02 1 26 3 7 PHE HA H 4.34 0.02 1 27 3 7 PHE HB2 H 3.164 0.02 2 28 3 7 PHE C C 177.92 0.3 1 29 3 7 PHE CA C 59.858 0.3 1 30 3 7 PHE CB C 40.717 0.3 1 31 3 7 PHE N N 123.461 0.2 1 32 4 8 SER H H 8.417 0.02 1 33 4 8 SER HA H 4.312 0.02 1 34 4 8 SER HB2 H 4.011 0.02 2 35 4 8 SER HB3 H 3.875 0.02 2 36 4 8 SER C C 174.174 0.3 1 37 4 8 SER CA C 60.267 0.3 1 38 4 8 SER CB C 63.784 0.3 1 39 4 8 SER N N 117.461 0.2 1 40 5 9 GLY H H 8.944 0.02 1 41 5 9 GLY HA2 H 4.015 0.02 2 42 5 9 GLY HA3 H 3.831 0.02 2 43 5 9 GLY C C 170.049 0.3 1 44 5 9 GLY CA C 44.725 0.3 1 45 5 9 GLY N N 112.233 0.2 1 46 6 10 LYS H H 8.157 0.02 1 47 6 10 LYS HA H 5.236 0.02 1 48 6 10 LYS HB2 H 1.661 0.02 2 49 6 10 LYS C C 174.777 0.3 1 50 6 10 LYS CA C 55.195 0.3 1 51 6 10 LYS CB C 34.909 0.3 1 52 6 10 LYS N N 121.234 0.2 1 53 7 11 TYR H H 9.3 0.02 1 54 7 11 TYR HA H 5.092 0.02 1 55 7 11 TYR HB2 H 2.836 0.02 2 56 7 11 TYR HB3 H 2.456 0.02 2 57 7 11 TYR C C 174.911 0.3 1 58 7 11 TYR CA C 56.422 0.3 1 59 7 11 TYR CB C 41.78 0.3 1 60 7 11 TYR N N 122.211 0.2 1 61 8 12 GLN H H 9.101 0.02 1 62 8 12 GLN HA H 5.161 0.02 1 63 8 12 GLN HB2 H 2.058 0.02 2 64 8 12 GLN C C 175.934 0.3 1 65 8 12 GLN CA C 54.05 0.3 1 66 8 12 GLN CB C 31.637 0.3 1 67 8 12 GLN N N 124.412 0.2 1 68 9 13 LEU H H 8.701 0.02 1 69 9 13 LEU HA H 4.53 0.02 1 70 9 13 LEU HB2 H 1.742 0.02 2 71 9 13 LEU HB3 H 1.512 0.02 2 72 9 13 LEU C C 175.37 0.3 1 73 9 13 LEU CA C 57.076 0.3 1 74 9 13 LEU CB C 42.516 0.3 1 75 9 13 LEU N N 133.013 0.2 1 76 10 14 GLN H H 10.08 0.02 1 77 10 14 GLN HA H 4.578 0.02 1 78 10 14 GLN HB2 H 2.183 0.02 2 79 10 14 GLN HB3 H 1.986 0.02 2 80 10 14 GLN C C 175.807 0.3 1 81 10 14 GLN CA C 56.667 0.3 1 82 10 14 GLN CB C 31.882 0.3 1 83 10 14 GLN N N 126.499 0.2 1 84 11 15 SER H H 8.027 0.02 1 85 11 15 SER HA H 4.73 0.02 1 86 11 15 SER HB2 H 3.907 0.02 2 87 11 15 SER C C 171.653 0.3 1 88 11 15 SER CA C 57.731 0.3 1 89 11 15 SER CB C 64.766 0.3 1 90 11 15 SER N N 111.875 0.2 1 91 12 16 GLN H H 8.647 0.02 1 92 12 16 GLN HA H 5.512 0.02 1 93 12 16 GLN HB2 H 2.282 0.02 2 94 12 16 GLN C C 174.399 0.3 1 95 12 16 GLN CA C 54.213 0.3 1 96 12 16 GLN CB C 32.782 0.3 1 97 12 16 GLN N N 117.059 0.2 1 98 13 17 GLU H H 9.116 0.02 1 99 13 17 GLU HA H 4.851 0.02 1 100 13 17 GLU HB2 H 2.115 0.02 2 101 13 17 GLU HB3 H 1.938 0.02 2 102 13 17 GLU C C 175.629 0.3 1 103 13 17 GLU CA C 55.277 0.3 1 104 13 17 GLU CB C 33.6 0.3 1 105 13 17 GLU N N 122.524 0.2 1 106 14 18 ASN H H 9.353 0.02 1 107 14 18 ASN HA H 4.856 0.02 1 108 14 18 ASN HB2 H 3.56 0.02 2 109 14 18 ASN HB3 H 3.315 0.02 2 110 14 18 ASN C C 174.693 0.3 1 111 14 18 ASN CA C 54.786 0.3 1 112 14 18 ASN CB C 36.218 0.3 1 113 14 18 ASN N N 119.672 0.2 1 114 15 19 PHE H H 8.422 0.02 1 115 15 19 PHE HA H 3.682 0.02 1 116 15 19 PHE HB2 H 3.094 0.02 2 117 15 19 PHE HB3 H 3.018 0.02 2 118 15 19 PHE C C 176.137 0.3 1 119 15 19 PHE CA C 61.412 0.3 1 120 15 19 PHE CB C 39.899 0.3 1 121 15 19 PHE N N 119.127 0.2 1 122 16 20 GLU H H 9.539 0.02 1 123 16 20 GLU HA H 3.272 0.02 1 124 16 20 GLU HB2 H 2.086 0.02 2 125 16 20 GLU HB3 H 1.982 0.02 2 126 16 20 GLU C C 178.25 0.3 1 127 16 20 GLU CA C 61.494 0.3 1 128 16 20 GLU CB C 28.283 0.3 1 129 16 20 GLU N N 120.337 0.2 1 130 17 21 ALA H H 8.285 0.02 1 131 17 21 ALA HA H 3.946 0.02 1 132 17 21 ALA HB H 1.38 0.02 1 133 17 21 ALA C C 180.579 0.3 1 134 17 21 ALA CA C 54.786 0.3 1 135 17 21 ALA CB C 18.14 0.3 1 136 17 21 ALA N N 120.676 0.2 1 137 18 22 PHE H H 7.743 0.02 1 138 18 22 PHE HA H 3.861 0.02 1 139 18 22 PHE HB2 H 2.828 0.02 2 140 18 22 PHE HB3 H 2.44 0.02 2 141 18 22 PHE C C 175.746 0.3 1 142 18 22 PHE CA C 62.393 0.3 1 143 18 22 PHE CB C 39.735 0.3 1 144 18 22 PHE N N 119.949 0.2 1 145 19 23 MET H H 7.969 0.02 1 146 19 23 MET HA H 3.793 0.02 1 147 19 23 MET C C 178.561 0.3 1 148 19 23 MET CA C 56.749 0.3 1 149 19 23 MET CB C 32.291 0.3 1 150 19 23 MET N N 116.821 0.2 1 151 20 24 LYS H H 7.989 0.02 1 152 20 24 LYS HA H 3.999 0.02 1 153 20 24 LYS HB2 H 1.745 0.02 2 154 20 24 LYS C C 180.191 0.3 1 155 20 24 LYS CA C 58.712 0.3 1 156 20 24 LYS CB C 31.882 0.3 1 157 20 24 LYS N N 118.325 0.2 1 158 21 25 ALA H H 7.673 0.02 1 159 21 25 ALA HA H 4.044 0.02 1 160 21 25 ALA HB H 1.345 0.02 1 161 21 25 ALA C C 179.867 0.3 1 162 21 25 ALA CA C 54.786 0.3 1 163 21 25 ALA CB C 18.467 0.3 1 164 21 25 ALA N N 124.328 0.2 1 165 22 26 ILE H H 7.412 0.02 1 166 22 26 ILE HA H 4.181 0.02 1 167 22 26 ILE HB H 1.912 0.02 1 168 22 26 ILE C C 176.514 0.3 1 169 22 26 ILE CA C 61.984 0.3 1 170 22 26 ILE CB C 37.281 0.3 1 171 22 26 ILE N N 111.562 0.2 1 172 23 27 GLY H H 7.494 0.02 1 173 23 27 GLY HA2 H 3.69 0.02 2 174 23 27 GLY HA3 H 4.008 0.02 2 175 23 27 GLY C C 175.119 0.3 1 176 23 27 GLY CA C 45.952 0.3 1 177 23 27 GLY N N 110.162 0.2 1 178 24 28 LEU H H 7.527 0.02 1 179 24 28 LEU CA C 53.068 0.3 1 180 24 28 LEU CB C 40.635 0.3 1 181 24 28 LEU N N 122.928 0.2 1 182 25 29 PRO HA H 4.471 0.02 1 183 25 29 PRO HB2 H 2.095 0.02 2 184 25 29 PRO HB3 H 2.457 0.02 2 185 25 29 PRO C C 177.783 0.3 1 186 26 30 GLU H H 8.777 0.02 1 187 26 30 GLU HA H 3.869 0.02 1 188 26 30 GLU HB2 H 2.082 0.02 2 189 26 30 GLU HB3 H 2 0.02 2 190 26 30 GLU C C 178.424 0.3 1 191 26 30 GLU CA C 59.203 0.3 1 192 26 30 GLU CB C 29.428 0.3 1 193 26 30 GLU N N 123.302 0.2 1 194 27 31 GLU H H 9.296 0.02 1 195 27 31 GLU HA H 4.107 0.02 1 196 27 31 GLU HB2 H 2.087 0.02 2 197 27 31 GLU HB3 H 1.951 0.02 2 198 27 31 GLU C C 178.949 0.3 1 199 27 31 GLU CA C 59.858 0.3 1 200 27 31 GLU CB C 29.019 0.3 1 201 27 31 GLU N N 118.907 0.2 1 202 28 32 LEU H H 7.319 0.02 1 203 28 32 LEU HA H 4.223 0.02 1 204 28 32 LEU HB2 H 1.763 0.02 2 205 28 32 LEU HB3 H 1.439 0.02 2 206 28 32 LEU C C 179.107 0.3 1 207 28 32 LEU CA C 56.831 0.3 1 208 28 32 LEU CB C 42.025 0.3 1 209 28 32 LEU N N 118.34 0.2 1 210 29 33 ILE H H 7.558 0.02 1 211 29 33 ILE HA H 3.627 0.02 1 212 29 33 ILE HB H 2.123 0.02 1 213 29 33 ILE C C 177.94 0.3 1 214 29 33 ILE CA C 65.665 0.3 1 215 29 33 ILE N N 122.287 0.2 1 216 30 34 GLN H H 8.244 0.02 1 217 30 34 GLN HA H 3.958 0.02 1 218 30 34 GLN HB2 H 2.149 0.02 2 219 30 34 GLN C C 178.91 0.3 1 220 30 34 GLN CA C 58.712 0.3 1 221 30 34 GLN CB C 27.792 0.3 1 222 30 34 GLN N N 117.771 0.2 1 223 31 35 LYS H H 7.606 0.02 1 224 31 35 LYS HA H 4.209 0.02 1 225 31 35 LYS HB2 H 1.853 0.02 2 226 31 35 LYS C C 178.765 0.3 1 227 31 35 LYS CA C 58.631 0.3 1 228 31 35 LYS CB C 33.191 0.3 1 229 31 35 LYS N N 117.402 0.2 1 230 32 36 GLY H H 8.208 0.02 1 231 32 36 GLY HA2 H 3.708 0.02 2 232 32 36 GLY HA3 H 4.112 0.02 2 233 32 36 GLY C C 174.788 0.3 1 234 32 36 GLY CA C 46.033 0.3 1 235 32 36 GLY N N 105.336 0.2 1 236 33 37 LYS H H 7.656 0.02 1 237 33 37 LYS HB2 H 1.897 0.02 2 238 33 37 LYS HA H 3.364 0.02 1 239 33 37 LYS C C 176.574 0.3 1 240 33 37 LYS CA C 58.876 0.3 1 241 33 37 LYS CB C 32.209 0.3 1 242 33 37 LYS N N 120.574 0.2 1 243 34 38 ASP H H 7.71 0.02 1 244 34 38 ASP HA H 4.765 0.02 1 245 34 38 ASP HB2 H 2.791 0.02 2 246 34 38 ASP HB3 H 2.529 0.02 2 247 34 38 ASP C C 175.981 0.3 1 248 34 38 ASP CA C 54.377 0.3 1 249 34 38 ASP CB C 41.616 0.3 1 250 34 38 ASP N N 118.519 0.2 1 251 35 39 ILE H H 7.382 0.02 1 252 35 39 ILE HA H 3.964 0.02 1 253 35 39 ILE HB H 1.861 0.02 1 254 35 39 ILE C C 175.894 0.3 1 255 35 39 ILE CA C 60.921 0.3 1 256 35 39 ILE CB C 37.772 0.3 1 257 35 39 ILE N N 121.513 0.2 1 258 36 40 LYS H H 8.636 0.02 1 259 36 40 LYS HA H 4.561 0.02 1 260 36 40 LYS HB2 H 1.898 0.02 2 261 36 40 LYS C C 175.67 0.3 1 262 36 40 LYS CA C 54.95 0.3 1 263 36 40 LYS CB C 31.473 0.3 1 264 36 40 LYS N N 129.9 0.2 1 265 37 41 GLY H H 7.877 0.02 1 266 37 41 GLY HA2 H 4.394 0.02 2 267 37 41 GLY HA3 H 4.101 0.02 2 268 37 41 GLY C C 172.537 0.3 1 269 37 41 GLY CA C 45.461 0.3 1 270 37 41 GLY N N 112.605 0.2 1 271 38 42 VAL H H 8.309 0.02 1 272 38 42 VAL HA H 5.08 0.02 1 273 38 42 VAL HB H 2.038 0.02 1 274 38 42 VAL C C 175.325 0.3 1 275 38 42 VAL CA C 60.676 0.3 1 276 38 42 VAL CB C 35.809 0.3 1 277 38 42 VAL N N 121.467 0.2 1 278 39 43 SER H H 9.114 0.02 1 279 39 43 SER HA H 5.452 0.02 1 280 39 43 SER HB2 H 3.835 0.02 2 281 39 43 SER C C 172.649 0.3 1 282 39 43 SER CA C 56.831 0.3 1 283 39 43 SER CB C 65.665 0.3 1 284 39 43 SER N N 121.341 0.2 1 285 40 44 GLU H H 9.454 0.02 1 286 40 44 GLU HA H 5.307 0.02 1 287 40 44 GLU HB2 H 2.174 0.02 2 288 40 44 GLU HB3 H 1.9 0.02 2 289 40 44 GLU C C 174.795 0.3 1 290 40 44 GLU CA C 55.113 0.3 1 291 40 44 GLU CB C 32.046 0.3 1 292 40 44 GLU N N 127.747 0.2 1 293 41 45 ILE H H 9.621 0.02 1 294 41 45 ILE HA H 4.651 0.02 1 295 41 45 ILE HB H 2.036 0.02 1 296 41 45 ILE C C 176.453 0.3 1 297 41 45 ILE CA C 60.43 0.3 1 298 41 45 ILE CB C 39.735 0.3 1 299 41 45 ILE N N 127.527 0.2 1 300 42 46 VAL H H 9.061 0.02 1 301 42 46 VAL HA H 4.142 0.02 1 302 42 46 VAL HB H 1.894 0.02 1 303 42 46 VAL C C 174.359 0.3 1 304 42 46 VAL CA C 62.475 0.3 1 305 42 46 VAL CB C 33.927 0.3 1 306 42 46 VAL N N 129.828 0.2 1 307 43 47 GLN H H 8.542 0.02 1 308 43 47 GLN C C 174.555 0.3 1 309 43 47 GLN CA C 53.395 0.3 1 310 43 47 GLN CB C 29.674 0.3 1 311 43 47 GLN N N 132.374 0.2 1 312 44 48 ASN H H 9.052 0.02 1 313 44 48 ASN HA H 4.81 0.02 1 314 44 48 ASN HB2 H 2.799 0.02 2 315 44 48 ASN HB3 H 2.551 0.02 2 316 44 48 ASN C C 175.272 0.3 1 317 44 48 ASN CA C 51.759 0.3 1 318 44 48 ASN CB C 39.408 0.3 1 319 44 48 ASN N N 128.436 0.2 1 320 45 49 GLY H H 9.2 0.02 1 321 45 49 GLY HA2 H 4.015 0.02 2 322 45 49 GLY HA3 H 3.627 0.02 2 323 45 49 GLY C C 173.828 0.3 1 324 45 49 GLY CA C 47.424 0.3 1 325 45 49 GLY N N 117.056 0.2 1 326 46 50 LYS H H 8.799 0.02 1 327 46 50 LYS HA H 4.344 0.02 1 328 46 50 LYS HB2 H 2.283 0.02 2 329 46 50 LYS HB3 H 1.805 0.02 2 330 46 50 LYS C C 174.678 0.3 1 331 46 50 LYS CA C 56.831 0.3 1 332 46 50 LYS N N 127.231 0.2 1 333 47 51 HIS H H 8.074 0.02 1 334 47 51 HIS HA H 5.121 0.02 1 335 47 51 HIS HB2 H 3.258 0.02 2 336 47 51 HIS HB3 H 3.102 0.02 2 337 47 51 HIS C C 173.34 0.3 1 338 47 51 HIS CA C 55.931 0.3 1 339 47 51 HIS CB C 31.228 0.3 1 340 47 51 HIS N N 121.115 0.2 1 341 48 52 PHE H H 8.839 0.02 1 342 48 52 PHE HA H 4.597 0.02 1 343 48 52 PHE HB2 H 1.986 0.02 2 344 48 52 PHE HB3 H 1.425 0.02 2 345 48 52 PHE C C 173.677 0.3 1 346 48 52 PHE CA C 56.667 0.3 1 347 48 52 PHE CB C 43.416 0.3 1 348 48 52 PHE N N 126.359 0.2 1 349 49 53 LYS H H 8.221 0.02 1 350 49 53 LYS HA H 4.881 0.02 1 351 49 53 LYS HB2 H 1.801 0.02 2 352 49 53 LYS HB3 H 1.558 0.02 2 353 49 53 LYS C C 174.867 0.3 1 354 49 53 LYS CA C 55.359 0.3 1 355 49 53 LYS CB C 35.318 0.3 1 356 49 53 LYS N N 120.41 0.2 1 357 50 54 PHE H H 9.567 0.02 1 358 50 54 PHE HA H 5.325 0.02 1 359 50 54 PHE HB2 H 3.111 0.02 2 360 50 54 PHE HB3 H 2.834 0.02 2 361 50 54 PHE C C 175.627 0.3 1 362 50 54 PHE CA C 56.749 0.3 1 363 50 54 PHE CB C 42.925 0.3 1 364 50 54 PHE N N 126.423 0.2 1 365 51 55 THR H H 9.414 0.02 1 366 51 55 THR HA H 5.135 0.02 1 367 51 55 THR HB H 4.119 0.02 1 368 51 55 THR C C 174.486 0.3 1 369 51 55 THR CA C 62.557 0.3 1 370 51 55 THR CB C 69.592 0.3 1 371 51 55 THR N N 122.338 0.2 1 372 52 56 ILE H H 9.545 0.02 1 373 52 56 ILE HA H 4.935 0.02 1 374 52 56 ILE HB H 1.8 0.02 1 375 52 56 ILE C C 174.054 0.3 1 376 52 56 ILE N N 132.222 0.2 1 377 53 57 THR H H 8.97 0.02 1 378 53 57 THR HA H 5.15 0.02 1 379 53 57 THR HB H 4.045 0.02 1 380 53 57 THR C C 174.555 0.3 1 381 53 57 THR CA C 61.657 0.3 1 382 53 57 THR CB C 70.164 0.3 1 383 53 57 THR N N 123.528 0.2 1 384 54 58 ALA H H 9.066 0.02 1 385 54 58 ALA HA H 4.63 0.02 1 386 54 58 ALA HB H 1.409 0.02 1 387 54 58 ALA C C 176.193 0.3 1 388 54 58 ALA CA C 51.187 0.3 1 389 54 58 ALA CB C 20.103 0.3 1 390 54 58 ALA N N 131.587 0.2 1 391 55 59 GLY H H 9.027 0.02 1 392 55 59 GLY HA2 H 3.642 0.02 2 393 55 59 GLY HA3 H 4.189 0.02 2 394 55 59 GLY C C 174.77 0.3 1 395 55 59 GLY CA C 46.851 0.3 1 396 55 59 GLY N N 116.403 0.2 1 397 56 60 SER H H 9.011 0.02 1 398 56 60 SER HA H 4.418 0.02 1 399 56 60 SER HB2 H 4.053 0.02 2 400 56 60 SER HB3 H 3.909 0.02 2 401 56 60 SER C C 173.687 0.3 1 402 56 60 SER CB C 63.702 0.3 1 403 56 60 SER N N 123.655 0.2 1 404 57 61 LYS H H 7.871 0.02 1 405 57 61 LYS HA H 4.548 0.02 1 406 57 61 LYS HB2 H 1.987 0.02 2 407 57 61 LYS HB3 H 1.796 0.02 2 408 57 61 LYS C C 174.01 0.3 1 409 57 61 LYS CA C 55.768 0.3 1 410 57 61 LYS CB C 34.254 0.3 1 411 57 61 LYS N N 125.445 0.2 1 412 58 62 VAL H H 8.303 0.02 1 413 58 62 VAL HA H 5.08 0.02 1 414 58 62 VAL HB H 1.863 0.02 1 415 58 62 VAL C C 176.172 0.3 1 416 58 62 VAL CA C 60.676 0.3 1 417 58 62 VAL CB C 34.173 0.3 1 418 58 62 VAL N N 126.518 0.2 1 419 59 63 ILE H H 9.126 0.02 1 420 59 63 ILE CA C 58.958 0.3 1 421 59 63 ILE CB C 41.453 0.3 1 422 59 63 ILE N N 126.393 0.2 1 423 60 64 GLN HA H 5.499 0.02 1 424 60 64 GLN HB2 H 2.009 0.02 2 425 60 64 GLN C C 174.887 0.3 1 426 61 65 ASN H H 9.195 0.02 1 427 61 65 ASN C C 173.29 0.3 1 428 61 65 ASN CA C 52.005 0.3 1 429 61 65 ASN CB C 44.725 0.3 1 430 61 65 ASN N N 122.989 0.2 1 431 62 66 GLU H H 9.096 0.02 1 432 62 66 GLU HA H 5.461 0.02 1 433 62 66 GLU HB2 H 2.116 0.02 2 434 62 66 GLU C C 173.97 0.3 1 435 62 66 GLU CA C 54.95 0.3 1 436 62 66 GLU CB C 33.682 0.3 1 437 62 66 GLU N N 123.242 0.2 1 438 63 67 PHE H H 8.336 0.02 1 439 63 67 PHE HA H 5.038 0.02 1 440 63 67 PHE HB2 H 3.394 0.02 2 441 63 67 PHE HB3 H 3.157 0.02 2 442 63 67 PHE C C 172.539 0.3 1 443 63 67 PHE CA C 56.667 0.3 1 444 63 67 PHE CB C 41.453 0.3 1 445 63 67 PHE N N 116.627 0.2 1 446 64 68 THR H H 9.173 0.02 1 447 64 68 THR HA H 5.32 0.02 1 448 64 68 THR HB H 3.982 0.02 1 449 64 68 THR C C 175.988 0.3 1 450 64 68 THR CA C 61.085 0.3 1 451 64 68 THR CB C 70.246 0.3 1 452 64 68 THR N N 119.499 0.2 1 453 65 69 VAL H H 9.258 0.02 1 454 65 69 VAL HA H 4.277 0.02 1 455 65 69 VAL HB H 2.392 0.02 1 456 65 69 VAL C C 176.805 0.3 1 457 65 69 VAL CA C 64.193 0.3 1 458 65 69 VAL CB C 31.719 0.3 1 459 65 69 VAL N N 126.414 0.2 1 460 66 70 GLY H H 8.885 0.02 1 461 66 70 GLY HA2 H 4.382 0.02 2 462 66 70 GLY HA3 H 3.533 0.02 2 463 66 70 GLY C C 173.51 0.3 1 464 66 70 GLY CA C 45.379 0.3 1 465 66 70 GLY N N 110.669 0.2 1 466 67 71 GLU H H 7.879 0.02 1 467 67 71 GLU HA H 4.804 0.02 1 468 67 71 GLU HB2 H 2.19 0.02 2 469 67 71 GLU HB3 H 2.035 0.02 2 470 67 71 GLU C C 175.755 0.3 1 471 67 71 GLU CA C 54.132 0.3 1 472 67 71 GLU CB C 31.719 0.3 1 473 67 71 GLU N N 120.417 0.2 1 474 68 72 GLU H H 9.086 0.02 1 475 68 72 GLU C C 175.56 0.3 1 476 68 72 GLU CA C 58.222 0.3 1 477 68 72 GLU CB C 29.919 0.3 1 478 68 72 GLU N N 127.269 0.2 1 479 69 73 CYS H H 9.115 0.02 1 480 69 73 CYS HA H 5.204 0.02 1 481 69 73 CYS HB2 H 3.492 0.02 2 482 69 73 CYS HB3 H 3.018 0.02 2 483 69 73 CYS C C 171.666 0.3 1 484 69 73 CYS CA C 55.277 0.3 1 485 69 73 CYS CB C 32.046 0.3 1 486 69 73 CYS N N 123.096 0.2 1 487 70 74 GLU H H 8.481 0.02 1 488 70 74 GLU HA H 5.058 0.02 1 489 70 74 GLU HB2 H 1.991 0.02 2 490 70 74 GLU HB3 H 1.831 0.02 2 491 70 74 GLU C C 175.202 0.3 1 492 70 74 GLU CA C 54.786 0.3 1 493 70 74 GLU CB C 31.555 0.3 1 494 70 74 GLU N N 121.188 0.2 1 495 71 75 LEU H H 9.053 0.02 1 496 71 75 LEU HA H 4.745 0.02 1 497 71 75 LEU C C 174.769 0.3 1 498 71 75 LEU CA C 52.823 0.3 1 499 71 75 LEU CB C 44.152 0.3 1 500 71 75 LEU N N 127.79 0.2 1 501 72 76 GLU H H 8.941 0.02 1 502 72 76 GLU HA H 5.18 0.02 1 503 72 76 GLU HB2 H 1.932 0.02 2 504 72 76 GLU C C 176.874 0.3 1 505 72 76 GLU CA C 54.95 0.3 1 506 72 76 GLU N N 124.735 0.2 1 507 73 77 THR H H 8.555 0.02 1 508 73 77 THR HA H 4.66 0.02 1 509 73 77 THR HB H 4.337 0.02 1 510 73 77 THR C C 177.066 0.3 1 511 73 77 THR CA C 59.53 0.3 1 512 73 77 THR CB C 70.328 0.3 1 513 73 77 THR N N 115.584 0.2 1 514 74 78 MET H H 9.566 0.02 1 515 74 78 MET HA H 4.238 0.02 1 516 74 78 MET HB2 H 2.26 0.02 2 517 74 78 MET HB3 H 2.039 0.02 2 518 74 78 MET C C 176.97 0.3 1 519 74 78 MET CA C 58.058 0.3 1 520 74 78 MET CB C 32.7 0.3 1 521 74 78 MET N N 119.207 0.2 1 522 75 79 THR H H 8.006 0.02 1 523 75 79 THR HA H 4.558 0.02 1 524 75 79 THR HB H 4.332 0.02 1 525 75 79 THR C C 175.813 0.3 1 526 75 79 THR CA C 62.148 0.3 1 527 75 79 THR CB C 69.183 0.3 1 528 75 79 THR N N 108.464 0.2 1 529 76 80 GLY H H 7.795 0.02 1 530 76 80 GLY HA2 H 3.823 0.02 2 531 76 80 GLY HA3 H 4.375 0.02 2 532 76 80 GLY C C 174.079 0.3 1 533 76 80 GLY CA C 44.806 0.3 1 534 76 80 GLY N N 111.354 0.2 1 535 77 81 GLU H H 7.288 0.02 1 536 77 81 GLU HA H 4.148 0.02 1 537 77 81 GLU HB2 H 1.773 0.02 2 538 77 81 GLU C C 174.756 0.3 1 539 77 81 GLU CA C 56.34 0.3 1 540 77 81 GLU CB C 29.919 0.3 1 541 77 81 GLU N N 122.69 0.2 1 542 78 82 LYS H H 8.378 0.02 1 543 78 82 LYS HA H 5.037 0.02 1 544 78 82 LYS HB2 H 1.718 0.02 2 545 78 82 LYS HB3 H 1.47 0.02 2 546 78 82 LYS C C 176.383 0.3 1 547 78 82 LYS CA C 54.541 0.3 1 548 78 82 LYS CB C 33.6 0.3 1 549 78 82 LYS N N 122.903 0.2 1 550 79 83 VAL H H 8.884 0.02 1 551 79 83 VAL HA H 3.998 0.02 1 552 79 83 VAL HB H 1.382 0.02 1 553 79 83 VAL C C 174.001 0.3 1 554 79 83 VAL N N 123.966 0.2 1 555 80 84 LYS H H 8.155 0.02 1 556 80 84 LYS HA H 5.455 0.02 1 557 80 84 LYS HB2 H 1.77 0.02 2 558 80 84 LYS C C 176.075 0.3 1 559 80 84 LYS CA C 54.95 0.3 1 560 80 84 LYS CB C 32.946 0.3 1 561 80 84 LYS N N 127.831 0.2 1 562 81 85 THR H H 8.49 0.02 1 563 81 85 THR HA H 4.799 0.02 1 564 81 85 THR HB H 4.134 0.02 1 565 81 85 THR C C 170.763 0.3 1 566 81 85 THR CA C 59.04 0.3 1 567 81 85 THR CB C 69.183 0.3 1 568 81 85 THR N N 119.466 0.2 1 569 82 86 VAL H H 8.217 0.02 1 570 82 86 VAL HA H 4.251 0.02 1 571 82 86 VAL HB H 1.889 0.02 1 572 82 86 VAL C C 175.284 0.3 1 573 82 86 VAL CA C 61.494 0.3 1 574 82 86 VAL CB C 34.909 0.3 1 575 82 86 VAL N N 121.048 0.2 1 576 83 87 VAL H H 9.867 0.02 1 577 83 87 VAL HA H 4.158 0.02 1 578 83 87 VAL HB H 1.329 0.02 1 579 83 87 VAL C C 174.698 0.3 1 580 83 87 VAL CA C 61.085 0.3 1 581 83 87 VAL CB C 31.882 0.3 1 582 83 87 VAL N N 134.954 0.2 1 583 84 88 GLN H H 8.928 0.02 1 584 84 88 GLN HA H 4.945 0.02 1 585 84 88 GLN HB2 H 2.125 0.02 2 586 84 88 GLN HB3 H 1.757 0.02 2 587 84 88 GLN C C 174.972 0.3 1 588 84 88 GLN CA C 53.641 0.3 1 589 84 88 GLN CB C 30.737 0.3 1 590 84 88 GLN N N 125.928 0.2 1 591 85 89 LEU H H 8.565 0.02 1 592 85 89 LEU HA H 5.353 0.02 1 593 85 89 LEU HB2 H 1.977 0.02 2 594 85 89 LEU HB3 H 1.434 0.02 2 595 85 89 LEU C C 176.626 0.3 1 596 85 89 LEU CA C 53.886 0.3 1 597 85 89 LEU CB C 44.479 0.3 1 598 85 89 LEU N N 124.831 0.2 1 599 86 90 GLU H H 9.175 0.02 1 600 86 90 GLU HA H 4.62 0.02 1 601 86 90 GLU HB2 H 1.792 0.02 2 602 86 90 GLU HB3 H 1.952 0.02 2 603 86 90 GLU C C 176.189 0.3 1 604 86 90 GLU CA C 55.277 0.3 1 605 86 90 GLU CB C 31.555 0.3 1 606 86 90 GLU N N 129.714 0.2 1 607 87 91 GLY H H 8.514 0.02 1 608 87 91 GLY HA2 H 3.785 0.02 2 609 87 91 GLY HA3 H 4.149 0.02 2 610 87 91 GLY C C 173.781 0.3 1 611 87 91 GLY CA C 45.788 0.3 1 612 87 91 GLY N N 114.08 0.2 1 613 88 92 ASP H H 8.554 0.02 1 614 88 92 ASP HA H 4.816 0.02 1 615 88 92 ASP HB2 H 2.799 0.02 2 616 88 92 ASP C C 177.74 0.3 1 617 88 92 ASP CA C 54.704 0.3 1 618 88 92 ASP CB C 41.78 0.3 1 619 88 92 ASP N N 119.306 0.2 1 620 89 93 ASN H H 8.234 0.02 1 621 89 93 ASN HA H 4.904 0.02 1 622 89 93 ASN HB2 H 3.447 0.02 2 623 89 93 ASN HB3 H 2.71 0.02 2 624 89 93 ASN C C 174.264 0.3 1 625 89 93 ASN CA C 53.15 0.3 1 626 89 93 ASN CB C 39.653 0.3 1 627 89 93 ASN N N 115.778 0.2 1 628 90 94 LYS H H 7.528 0.02 1 629 90 94 LYS HA H 5.806 0.02 1 630 90 94 LYS HB2 H 1.949 0.02 2 631 90 94 LYS HB3 H 1.724 0.02 2 632 90 94 LYS C C 174.777 0.3 1 633 90 94 LYS CA C 55.031 0.3 1 634 90 94 LYS CB C 35.89 0.3 1 635 90 94 LYS N N 119.755 0.2 1 636 91 95 LEU H H 9.084 0.02 1 637 91 95 LEU HA H 5.272 0.02 1 638 91 95 LEU HB2 H 1.434 0.02 2 639 91 95 LEU HB3 H 0.755 0.02 2 640 91 95 LEU C C 177.17 0.3 1 641 91 95 LEU CA C 52.741 0.3 1 642 91 95 LEU CB C 43.907 0.3 1 643 91 95 LEU N N 124.95 0.2 1 644 92 96 VAL H H 9.379 0.02 1 645 92 96 VAL HA H 5.071 0.02 1 646 92 96 VAL HB H 1.894 0.02 1 647 92 96 VAL C C 174.934 0.3 1 648 92 96 VAL CA C 60.676 0.3 1 649 92 96 VAL CB C 35.318 0.3 1 650 92 96 VAL N N 124.944 0.2 1 651 93 97 THR H H 8.932 0.02 1 652 93 97 THR HA H 4.677 0.02 1 653 93 97 THR HB H 4.018 0.02 1 654 93 97 THR C C 170.654 0.3 1 655 93 97 THR CA C 60.676 0.3 1 656 93 97 THR CB C 69.101 0.3 1 657 93 97 THR N N 121.267 0.2 1 658 94 98 ALA H H 8.449 0.02 1 659 94 98 ALA HA H 5.18 0.02 1 660 94 98 ALA HB H 1.383 0.02 1 661 94 98 ALA C C 175.842 0.3 1 662 94 98 ALA CA C 51.023 0.3 1 663 94 98 ALA CB C 22.23 0.3 1 664 94 98 ALA N N 126.934 0.2 1 665 95 99 PHE H H 8.608 0.02 1 666 95 99 PHE HA H 4.683 0.02 1 667 95 99 PHE HB2 H 2.913 0.02 2 668 95 99 PHE HB3 H 2.676 0.02 2 669 95 99 PHE C C 173.496 0.3 1 670 95 99 PHE CA C 57.567 0.3 1 671 95 99 PHE CB C 41.453 0.3 1 672 95 99 PHE N N 121.693 0.02 1 673 96 100 LYS H H 8.927 0.02 1 674 96 100 LYS N N 125.983 0.2 1 675 97 101 ASN HA H 4.661 0.02 1 676 97 101 ASN HB2 H 2.925 0.02 2 677 97 101 ASN C C 173.736 0.3 1 678 98 102 ILE H H 8.684 0.02 1 679 98 102 ILE HA H 4.778 0.02 1 680 98 102 ILE HB H 2.272 0.02 1 681 98 102 ILE C C 176.233 0.3 1 682 98 102 ILE CA C 60.839 0.3 1 683 98 102 ILE CB C 40.144 0.3 1 684 98 102 ILE N N 122.916 0.2 1 685 99 103 LYS H H 8.496 0.02 1 686 99 103 LYS HA H 4.801 0.02 1 687 99 103 LYS HB2 H 1.929 0.02 1 688 99 103 LYS HB3 H 1.802 0.02 1 689 99 103 LYS C C 175.595 0.3 1 690 99 103 LYS CA C 55.195 0.3 1 691 99 103 LYS CB C 34.336 0.3 1 692 99 103 LYS N N 128.495 0.2 1 693 100 104 SER H H 8.718 0.02 1 694 100 104 SER HA H 5.371 0.02 1 695 100 104 SER HB2 H 3.535 0.02 1 696 100 104 SER HB3 H 3.297 0.02 1 697 100 104 SER C C 172.977 0.3 1 698 100 104 SER CA C 56.34 0.3 1 699 100 104 SER CB C 64.52 0.3 1 700 100 104 SER N N 119.792 0.2 1 701 101 105 VAL H H 8.942 0.02 1 702 101 105 VAL HA H 4.846 0.02 1 703 101 105 VAL HB H 2.022 0.02 1 704 101 105 VAL C C 175.374 0.3 1 705 101 105 VAL CA C 61.494 0.3 1 706 101 105 VAL CB C 35.072 0.3 1 707 101 105 VAL N N 129.878 0.2 1 708 102 106 THR H H 9.398 0.02 1 709 102 106 THR C C 172.783 0.3 1 710 102 106 THR CA C 61.984 0.3 1 711 102 106 THR CB C 69.837 0.3 1 712 102 106 THR N N 129.527 0.2 1 713 103 107 GLU H H 9.078 0.02 1 714 103 107 GLU HA H 5.475 0.02 1 715 103 107 GLU HB2 H 1.753 0.02 1 716 103 107 GLU HB3 H 2.004 0.02 1 717 103 107 GLU C C 174.128 0.3 1 718 103 107 GLU CA C 54.132 0.3 1 719 103 107 GLU CB C 34.091 0.3 1 720 103 107 GLU N N 128.339 0.2 1 721 104 108 LEU H H 8.545 0.02 1 722 104 108 LEU HA H 4.848 0.02 1 723 104 108 LEU HB2 H 1.169 0.02 1 724 104 108 LEU HB3 H 0.632 0.02 1 725 104 108 LEU C C 175.206 0.3 1 726 104 108 LEU CA C 53.559 0.3 1 727 104 108 LEU CB C 44.479 0.3 1 728 104 108 LEU N N 129.777 0.2 1 729 105 109 ASN H H 8.989 0.02 1 730 105 109 ASN HA H 4.894 0.02 1 731 105 109 ASN HB2 H 2.75 0.02 1 732 105 109 ASN HB3 H 2.601 0.02 1 733 105 109 ASN C C 175.177 0.3 1 734 105 109 ASN CA C 52.577 0.3 1 735 105 109 ASN CB C 40.226 0.3 1 736 105 109 ASN N N 127.615 0.2 1 737 106 110 GLY H H 8.986 0.02 1 738 106 110 GLY HA2 H 3.597 0.02 1 739 106 110 GLY HA3 H 4.025 0.02 1 740 106 110 GLY C C 173.215 0.3 1 741 106 110 GLY CA C 47.751 0.3 1 742 106 110 GLY N N 116.701 0.2 1 743 107 111 ASP H H 8.963 0.02 1 744 107 111 ASP HA H 4.822 0.02 1 745 107 111 ASP HB2 H 3.022 0.02 1 746 107 111 ASP HB3 H 2.733 0.02 1 747 107 111 ASP C C 174.152 0.3 1 748 107 111 ASP CA C 53.804 0.3 1 749 107 111 ASP CB C 41.943 0.3 1 750 107 111 ASP N N 128.368 0.2 1 751 108 112 ILE H H 7.994 0.02 1 752 108 112 ILE HA H 5.09 0.02 1 753 108 112 ILE HB H 2.131 0.02 1 754 108 112 ILE C C 176.181 0.3 1 755 108 112 ILE CA C 58.794 0.3 1 756 108 112 ILE CB C 39.244 0.3 1 757 108 112 ILE N N 121.174 0.2 1 758 109 113 ILE H H 8.841 0.02 1 759 109 113 ILE HA H 5.114 0.02 1 760 109 113 ILE HB H 1.229 0.02 1 761 109 113 ILE C C 175.094 0.3 1 762 109 113 ILE CA C 58.794 0.3 1 763 109 113 ILE CB C 40.553 0.3 1 764 109 113 ILE N N 127.802 0.2 1 765 110 114 THR H H 8.957 0.02 1 766 110 114 THR HA H 4.997 0.02 1 767 110 114 THR HB H 4.038 0.02 1 768 110 114 THR C C 174.084 0.3 1 769 110 114 THR CA C 61.085 0.3 1 770 110 114 THR CB C 69.674 0.3 1 771 110 114 THR N N 124.95 0.2 1 772 111 115 ASN H H 9.244 0.02 1 773 111 115 ASN HA H 5.568 0.02 1 774 111 115 ASN HB2 H 2.553 0.02 1 775 111 115 ASN HB3 H 2.426 0.02 1 776 111 115 ASN C C 173.912 0.3 1 777 111 115 ASN CA C 51.678 0.3 1 778 111 115 ASN CB C 41.616 0.3 1 779 111 115 ASN N N 128.635 0.2 1 780 112 116 THR H H 9.374 0.02 1 781 112 116 THR HA H 4.837 0.02 1 782 112 116 THR HB H 3.914 0.02 1 783 112 116 THR C C 173.969 0.3 1 784 112 116 THR CA C 62.148 0.3 1 785 112 116 THR CB C 69.346 0.3 1 786 112 116 THR N N 124.239 0.2 1 787 113 117 MET H H 9.574 0.02 1 788 113 117 MET HA H 5.551 0.02 1 789 113 117 MET HB2 H 1.836 0.02 1 790 113 117 MET HB3 H 1.672 0.02 1 791 113 117 MET C C 173.86 0.3 1 792 113 117 MET CA C 54.05 0.3 1 793 113 117 MET CB C 36.381 0.3 1 794 113 117 MET N N 129.737 0.2 1 795 114 118 THR H H 9.013 0.02 1 796 114 118 THR HA H 5.441 0.02 1 797 114 118 THR HB H 4.041 0.02 1 798 114 118 THR C C 173.6 0.3 1 799 114 118 THR CA C 60.676 0.3 1 800 114 118 THR CB C 70.737 0.3 1 801 114 118 THR N N 118.755 0.2 1 802 115 119 LEU H H 8.787 0.02 1 803 115 119 LEU HA H 4.807 0.02 1 804 115 119 LEU HB2 H 1.783 0.02 1 805 115 119 LEU HB3 H 1.462 0.02 1 806 115 119 LEU C C 176.38 0.3 1 807 115 119 LEU CA C 54.459 0.3 1 808 115 119 LEU CB C 44.479 0.3 1 809 115 119 LEU N N 129.9 0.2 1 810 116 120 GLY H H 9.354 0.02 1 811 116 120 GLY HA2 H 3.661 0.02 1 812 116 120 GLY HA3 H 3.969 0.02 1 813 116 120 GLY C C 174.539 0.3 1 814 116 120 GLY CA C 47.443 0.3 1 815 116 120 GLY N N 119.087 0.2 1 816 117 121 ASP H H 8.739 0.02 1 817 117 121 ASP HA H 4.619 0.02 1 818 117 121 ASP HB2 H 2.738 0.02 1 819 117 121 ASP C C 175.818 0.3 1 820 117 121 ASP CA C 54.132 0.3 1 821 117 121 ASP CB C 40.553 0.3 1 822 117 121 ASP N N 127.522 0.2 1 823 118 122 ILE H H 8.42 0.02 1 824 118 122 ILE HA H 4.013 0.02 1 825 118 122 ILE HB H 2.34 0.02 1 826 118 122 ILE C C 174.398 0.3 1 827 118 122 ILE CA C 61.739 0.3 1 828 118 122 ILE CB C 38.508 0.3 1 829 118 122 ILE N N 123.814 0.2 1 830 119 123 VAL H H 8.449 0.02 1 831 119 123 VAL HA H 4.569 0.02 1 832 119 123 VAL HB H 2.028 0.02 1 833 119 123 VAL C C 175.316 0.3 1 834 119 123 VAL CA C 61.903 0.3 1 835 119 123 VAL CB C 31.8 0.3 1 836 119 123 VAL N N 128.935 0.2 1 837 120 124 PHE H H 9.418 0.02 1 838 120 124 PHE HA H 5.562 0.02 1 839 120 124 PHE HB2 H 2.928 0.02 1 840 120 124 PHE HB3 H 2.544 0.02 1 841 120 124 PHE C C 173.726 0.3 1 842 120 124 PHE CA C 53.886 0.3 1 843 120 124 PHE CB C 40.88 0.3 1 844 120 124 PHE N N 132.911 0.2 1 845 121 125 LYS H H 8.094 0.02 1 846 121 125 LYS HA H 5.236 0.02 1 847 121 125 LYS HB2 H 1.511 0.02 1 848 121 125 LYS C C 174.638 0.3 1 849 121 125 LYS CA C 54.295 0.3 1 850 121 125 LYS CB C 36.954 0.3 1 851 121 125 LYS N N 129.11 0.2 1 852 122 126 ARG H H 8.712 0.02 1 853 122 126 ARG HA H 4.851 0.02 1 854 122 126 ARG HB2 H 1.723 0.02 1 855 122 126 ARG HB3 H 1.563 0.02 1 856 122 126 ARG C C 175.059 0.3 1 857 122 126 ARG CA C 55.031 0.3 1 858 122 126 ARG CB C 34.5 0.3 1 859 122 126 ARG N N 123.149 0.2 1 860 123 127 ILE H H 8.804 0.02 1 861 123 127 ILE HA H 4.854 0.02 1 862 123 127 ILE HB H 1.9 0.02 1 863 123 127 ILE C C 175.538 0.3 1 864 123 127 ILE CA C 60.921 0.3 1 865 123 127 ILE CB C 39.653 0.3 1 866 123 127 ILE N N 127.154 0.2 1 867 124 128 SER H H 9.365 0.02 1 868 124 128 SER HA H 5.461 0.02 1 869 124 128 SER HB2 H 3.553 0.02 1 870 124 128 SER C C 170.842 0.3 1 871 124 128 SER CA C 57.404 0.3 1 872 124 128 SER CB C 65.338 0.3 1 873 124 128 SER N N 123.98 0.2 1 874 125 129 LYS H H 8.711 0.02 1 875 125 129 LYS HA H 5.558 0.02 1 876 125 129 LYS HB2 H 1.878 0.02 1 877 125 129 LYS HB3 H 1.597 0.02 1 878 125 129 LYS C C 175.422 0.3 1 879 125 129 LYS CA C 54.459 0.3 1 880 125 129 LYS CB C 36.954 0.3 1 881 125 129 LYS N N 124.106 0.2 1 882 126 130 ARG H H 9.325 0.02 1 883 126 130 ARG HA H 4.103 0.02 1 884 126 130 ARG HB2 H 1.714 0.02 1 885 126 130 ARG HB3 H 1.563 0.02 1 886 126 130 ARG C C 175.675 0.3 1 887 126 130 ARG CA C 56.913 0.3 1 888 126 130 ARG CB C 31.391 0.3 1 889 126 130 ARG N N 130.576 0.2 1 890 127 131 ILE H H 8.734 0.02 1 891 127 131 ILE HA H 4.19 0.02 1 892 127 131 ILE HB H 1.662 0.02 1 893 127 131 ILE C C 175.468 0.3 1 894 127 131 ILE CA C 60.676 0.3 1 895 127 131 ILE CB C 39.244 0.3 1 896 127 131 ILE N N 127.349 0.2 1 897 128 132 LEU H H 8.374 0.02 1 898 128 132 LEU HA H 4.431 0.02 1 899 128 132 LEU HB2 H 1.588 0.02 1 900 128 132 LEU C C 176.575 0.3 1 901 128 132 LEU CA C 54.786 0.3 1 902 128 132 LEU CB C 42.434 0.3 1 903 128 132 LEU N N 128.242 0.2 1 904 129 133 VAL H H 8.126 0.02 1 905 129 133 VAL CA C 59.53 0.3 1 906 129 133 VAL CB C 32.782 0.3 1 907 129 133 VAL N N 124.179 0.2 1 908 130 134 PRO HA H 4.696 0.02 1 909 130 134 PRO HB2 H 2.366 0.02 1 910 130 134 PRO HB3 H 2.168 0.02 1 911 131 135 ARG H H 8.045 0.02 1 912 131 135 ARG N N 126.677 0.2 1 stop_ save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T1_coherence_type Sz _T1_value_units s _Mol_system_component_name 'human liver fatty acid binding protein' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 5 MET N 0.677369098 0.022344967 2 6 SER N 0.688657806 0.019207108 3 7 PHE N 0.711845103 0.012364052 4 8 SER N 0.73713696 0.024125668 5 9 GLY N 0.721344586 0.016182512 6 10 LYS N 0.771604938 0.012383783 7 11 TYR N 0.752388835 0.015171184 8 12 GLN N 0.738443361 0.010306144 9 13 LEU N 0.677644508 0.009413643 10 14 GLN N 0.705865744 0.017040029 11 15 SER N 0.761672633 0.010152541 12 16 GLN N 0.748783227 0.010708918 13 17 GLU N 0.768521365 0.01671469 14 18 ASN N 0.747104968 0.028968807 15 19 PHE N 0.711136396 0.011277444 16 20 GLU N 0.716332378 0.008364053 17 21 ALA N 0.712453691 0.008121444 18 22 PHE N 0.71772052 0.013238655 19 23 MET N 0.670465974 0.012137165 20 24 LYS N 0.68880011 0.01072247 21 25 ALA N 0.720253529 0.006899576 22 26 ILE N 0.738170813 0.005993858 23 27 GLY N 0.694203402 0.007951653 24 28 LEU N 0.70601525 0.020337067 25 30 GLU N 0.77597579 0.00830951 26 31 GLU N 0.734645901 0.00825748 27 32 LEU N 0.730940721 0.009296373 28 33 ILE N 0.746937556 0.016235347 29 34 GLN N 0.751766652 0.006442745 30 35 LYS N 0.753012048 0.006010488 31 36 GLY N 0.755857899 0.015368539 32 37 LYS N 0.725320955 0.007102222 33 38 ASP N 0.700770848 0.008151924 34 39 ILE N 0.753125471 0.015824823 35 41 GLY N 0.699790063 0.020959422 36 42 VAL N 0.708767453 0.017381355 37 43 SER N 0.716948666 0.013004589 38 44 GLU N 0.740631018 0.014974987 39 45 ILE N 0.737789582 0.011267703 40 46 VAL N 0.743936914 0.015828445 41 47 GLN N 0.736593989 0.019424031 42 48 ASN N 0.784498313 0.022771191 43 49 GLY N 0.760514108 0.025275281 44 51 HIS N 0.76178868 0.016597209 45 52 PHE N 0.719114051 0.014789776 46 53 LYS N 0.770594128 0.014786001 47 54 PHE N 0.723274989 0.015536863 48 55 THR N 0.7764578 0.020377571 49 56 ILE N 0.670196368 0.018550439 50 57 THR N 0.705766109 0.011456433 51 58 ALA N 0.666222518 0.015002213 52 59 GLY N 0.743992262 0.022749856 53 60 SER N 0.778937529 0.039013618 54 61 LYS N 0.701508243 0.013582341 55 62 VAL N 0.748334955 0.010472097 56 63 ILE N 0.701557458 0.007136652 57 65 ASN N 0.74615729 0.010800964 58 66 GLU N 0.803341902 0.014649631 59 67 PHE N 0.778391842 0.020176266 60 68 THR N 0.786782061 0.018261267 61 69 VAL N 0.723274989 0.011874976 62 70 GLY N 0.73784402 0.013447021 63 71 GLU N 0.721084511 0.013779016 64 72 GLU N 0.774773379 0.014766735 65 73 CYS N 0.710479574 0.011105187 66 74 GLU N 0.826993053 0.013131216 67 75 LEU N 0.738934457 0.017581977 68 76 GLU N 0.756544107 0.031136329 69 77 THR N 0.722230247 0.015335526 70 78 MET N 0.636415707 0.025233054 71 79 THR N 0.695845801 0.020288038 72 80 GLY N 0.734214391 0.013153327 73 81 GLU N 0.7234843 0.0155982 74 82 LYS N 0.827540549 0.014518255 75 83 VAL N 0.778634275 0.013641105 76 84 LYS N 0.791327055 0.010019176 77 85 THR N 0.73800738 0.016285181 78 86 VAL N 0.798403194 0.014533807 79 87 VAL N 0.718958947 0.016695934 80 89 LEU N 0.731475386 0.009256473 81 90 GLU N 0.747999102 0.009343694 82 91 GLY N 0.820681165 0.015625608 83 92 ASP N 0.756200847 0.01612588 84 93 ASN N 0.728650539 0.01444134 85 94 LYS N 0.738334318 0.009703449 86 95 LEU N 0.744490768 0.008092291 87 96 VAL N 0.783514848 0.013137364 88 97 THR N 0.705865744 0.014847744 89 98 ALA N 0.773694391 0.012630524 90 99 PHE N 0.726532985 0.009448518 91 102 ILE N 0.711895778 0.011757658 92 103 LYS N 0.739918609 0.01500094 93 104 SER N 0.733783387 0.005599756 94 105 VAL N 0.730833881 0.017519076 95 106 THR N 0.731154493 0.017587909 96 107 GLU N 0.744601638 0.013694461 97 108 LEU N 0.709723208 0.011635632 98 109 ASN N 0.75103267 0.016019022 99 110 GLY N 0.783085356 0.03703865 100 111 ASP N 0.72695551 0.018443405 101 112 ILE N 0.727114084 0.012318591 102 113 ILE N 0.661769572 0.0243932 103 114 THR N 0.751597144 0.011975843 104 116 THR N 0.77579519 0.024014141 105 117 MET N 0.727907992 0.016637291 106 118 THR N 0.759532128 0.011364714 107 119 LEU N 0.704473406 0.009776771 108 120 GLY N 0.799680128 0.019504393 109 122 ILE N 0.726532985 0.009026238 110 123 VAL N 0.748839299 0.006392667 111 124 PHE N 0.726005518 0.008064385 112 125 LYS N 0.728173014 0.009809365 113 126 ARG N 0.730833881 0.008706126 114 127 ILE N 0.797957229 0.018592684 115 128 SER N 0.725320955 0.013415307 116 129 LYS N 0.727166958 0.010945576 117 130 ARG N 0.690607735 0.015357437 118 131 ILE N 0.700574471 0.015116781 119 132 LEU N 0.74343915 0.013928085 120 133 VAL N 0.771426367 0.013449229 121 135 ARG N 0.705716302 0.013496762 stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T2_coherence_type S(+,-) _T2_value_units s _Mol_system_component_name 'human liver fatty acid binding protein' _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 5 MET N 0.196066898 0.00368661 . . 2 6 SER N 0.14033512 0.002280559 . . 3 7 PHE N 0.09009496 0.002220839 . . 4 8 SER N 0.088404042 0.001373925 . . 5 9 GLY N 0.095304354 0.00135608 . . 6 10 LYS N 0.086847773 0.001070286 . . 7 11 TYR N 0.088953726 0.002322397 . . 8 12 GLN N 0.069386622 0.002074088 . . 9 13 LEU N 0.091740594 0.002623372 . . 10 14 GLN N 0.085144789 0.002403254 . . 11 15 SER N 0.093515626 0.004671671 . . 12 16 GLN N 0.089225169 0.001569935 . . 13 17 GLU N 0.095089574 0.001412365 . . 14 18 ASN N 0.070793954 0.001015387 . . 15 19 PHE N 0.08794688 0.001009372 . . 16 20 GLU N 0.084256646 0.001062038 . . 17 21 ALA N 0.089363908 0.001973318 . . 18 22 PHE N 0.083396576 0.001128099 . . 19 23 MET N 0.081394781 0.003057488 . . 20 24 LYS N 0.060641711 0.001994999 . . 21 25 ALA N 0.089044816 0.000895182 . . 22 26 ILE N 0.086733278 0.001995762 . . 23 27 GLY N 0.088502624 0.005702999 . . 24 28 LEU N 0.059758575 0.001278449 . . 25 30 GLU N 0.064208343 0.000476998 . . 26 31 GLU N 0.089179813 0.001571521 . . 27 32 LEU N 0.086479755 0.001571285 . . 28 33 ILE N 0.074609049 0.003550877 . . 29 34 GLN N 0.083279895 0.001250478 . . 30 35 LYS N 0.091402665 0.000673368 . . 31 36 GLY N 0.076517534 0.002227802 . . 32 37 LYS N 0.084473015 0.000791348 . . 33 38 ASP N 0.099745649 0.001375974 . . 34 39 ILE N 0.101692158 0.002121 . . 35 41 GLY N 0.108391684 0.002768007 . . 36 42 VAL N 0.075914581 0.001585984 . . 37 43 SER N 0.075436969 0.00179998 . . 38 44 GLU N 0.065281822 0.001310052 . . 39 45 ILE N 0.087993313 0.001195492 . . 40 46 VAL N 0.079132706 0.002657586 . . 41 47 GLN N 0.097605731 0.005792342 . . 42 49 GLY N 0.093294025 0.008406106 . . 43 51 HIS N 0.079571587 0.001563914 . . 44 52 PHE N 0.087218937 0.002793343 . . 45 53 LYS N 0.089644291 0.002048402 . . 46 54 PHE N 0.060805798 0.001544011 . . 47 55 THR N 0.062007044 0.000928537 . . 48 57 THR N 0.082947627 0.002016619 . . 49 58 ALA N 0.087197642 0.005995304 . . 50 59 GLY N 0.091248369 0.002175653 . . 51 60 SER N 0.082881628 0.002740189 . . 52 61 LYS N 0.093956705 0.001846789 . . 53 62 VAL N 0.092096296 0.001720094 . . 54 63 ILE N 0.053849426 0.002491184 . . 55 65 ASN N 0.083485695 0.007590876 . . 56 66 GLU N 0.057268193 0.00249745 . . 57 68 THR N 0.089485459 0.002968435 . . 58 69 VAL N 0.079102034 0.00148294 . . 59 70 GLY N 0.087984022 0.002097088 . . 60 71 GLU N 0.091008373 0.001152927 . . 61 72 GLU N 0.101952388 0.001169358 . . 62 73 CYS N 0.083311811 0.001494367 . . 63 74 GLU N 0.100300903 0.001443649 . . 64 75 LEU N 0.090352193 0.002670287 . . 65 76 GLU N 0.070311621 0.00250894 . . 66 77 THR N 0.074450185 0.001777586 . . 67 78 MET N 0.075557805 0.005240845 . . 68 79 THR N 0.060131568 0.004810468 . . 69 80 GLY N 0.092174394 0.000813079 . . 70 81 GLU N 0.096594092 0.000760429 . . 71 82 LYS N 0.077484542 0.002500005 . . 72 83 VAL N 0.054996728 0.001952708 . . 73 84 LYS N 0.059525581 0.004170458 . . 74 85 THR N 0.080370347 0.001504393 . . 75 86 VAL N 0.095408012 0.00159206 . . 76 87 VAL N 0.097418412 0.002383026 . . 77 89 LEU N 0.096217683 0.001920077 . . 78 90 GLU N 0.094118533 0.002013491 . . 79 91 GLY N 0.123403468 0.00212741 . . 80 92 ASP N 0.110854913 0.002815367 . . 81 93 ASN N 0.10663823 0.003634399 . . 82 94 LYS N 0.086929309 0.001412348 . . 83 95 LEU N 0.09251892 0.003079798 . . 84 96 VAL N 0.089206862 0.001674335 . . 85 97 THR N 0.085582 0.001404797 . . 86 98 ALA N 0.104892171 0.001808789 . . 87 99 PHE N 0.071527688 0.001794255 . . 88 104 SER N 0.066075511 0.000905066 . . 89 105 VAL N 0.06247462 0.001964419 . . 90 106 THR N 0.077607214 0.002897607 . . 91 107 GLU N 0.08965474 0.001566601 . . 92 108 LEU N 0.083131739 0.001240504 . . 93 109 ASN N 0.098457176 0.001924222 . . 94 110 GLY N 0.099635335 0.002983124 . . 95 111 ASP N 0.100209438 0.001940101 . . 96 112 ILE N 0.0870004 0.001180775 . . 97 113 ILE N 0.07434502 0.002129071 . . 98 114 THR N 0.078270534 0.001019412 . . 99 116 THR N 0.07960706 0.00079723 . . 100 117 MET N 0.075630379 0.001435137 . . 101 118 THR N 0.089434239 0.001017407 . . 102 119 LEU N 0.078096934 0.001178962 . . 103 120 GLY N 0.096668793 0.001834395 . . 104 122 ILE N 0.096817605 0.001068596 . . 105 123 VAL N 0.091395147 0.002176811 . . 106 124 PHE N 0.099449052 0.003477364 . . 107 128 SER N 0.089311232 0.000859069 . . 108 129 LYS N 0.088651696 0.001590687 . . 109 130 ARG N 0.079550698 0.001910518 . . 110 131 ILE N 0.098798609 0.002274351 . . 111 132 LEU N 0.100209438 0.002802703 . . 112 133 VAL N 0.212575996 0.004238686 . . 113 135 ARG N 0.321223218 0.011040726 . . stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label 'standard Heteronuclear 15N NOE' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name 'human liver fatty acid binding protein' _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'peak integral' _NOE_reference_value 1 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 5 MET 0.24566 0.00598 6 SER 0.51071 0.00002 7 PHE 0.76317 0.00037 8 SER 0.79036 0.00376 9 GLY 0.81085 0.0059 10 LYS 0.82844 0.02818 11 TYR 0.7796 0.01333 12 GLN 0.82144 0.00326 13 LEU 0.75452 0.01531 14 GLN 0.81392 0.00264 15 SER 0.77862 0.01675 16 GLN 0.78874 0.0032 17 GLU 0.7377 0.0118 18 ASN 0.79888 0.04924 19 PHE 0.83109 0.01879 20 GLU 0.78967 0.00969 21 ALA 0.79266 0.01866 22 PHE 0.85151 0.00401 23 MET 0.78741 0.00795 24 LYS 0.80457 0.02022 25 ALA 0.79221 0.00184 26 ILE 0.77809 0.02147 27 GLY 0.78347 0.00746 28 LEU 0.81064 0.00878 30 GLU 0.75785 0.00662 31 GLU 0.77587 0.00797 32 LEU 0.74615 0.00262 33 ILE 0.76862 0.01462 34 GLN 0.80281 0.01717 35 LYS 0.74948 0.00427 36 GLY 0.77593 0.00066 37 LYS 0.76589 0.0135 38 ASP 0.60642 0.00265 39 ILE 0.67116 0.00047 41 GLY 0.49541 0.02212 42 VAL 0.68863 0.01249 43 SER 0.74844 0.02307 44 GLU 0.80143 0.01405 45 ILE 0.8146 0.02698 46 VAL 0.76202 0.01103 47 GLN 0.79124 0.02818 48 ASN 0.77602 0.00191 49 GLY 0.81603 0.01691 51 HIS 0.80711 0.01403 52 PHE 0.85305 0.00163 53 LYS 0.79787 0.00761 54 PHE 0.80178 0.00561 55 THR 0.79566 0.03268 56 ILE 0.78813 0.02899 57 THR 0.77868 0.00282 58 ALA 0.77381 0.0166 59 GLY 0.68013 0.00953 60 SER 0.67753 0.03292 61 LYS 0.7559 0.00331 62 VAL 0.71326 0.00252 63 ILE 0.76895 0.00308 65 ASN 0.77626 0.0253 66 GLU 0.78082 0.00206 67 PHE 0.48967 0.01503 68 THR 0.80652 0.00416 69 VAL 0.8175 0.00228 70 GLY 0.81193 0.00117 71 GLU 0.81385 0.00195 72 GLU 0.75508 0.00145 73 CYS 0.73832 0.0249 74 GLU 0.75074 0.01779 75 LEU 0.81622 0.01942 76 GLU 0.76618 0.01602 77 THR 0.80907 0.00753 78 MET 0.76141 0.0322 79 THR 0.7605 0.05095 80 GLY 0.7756 0.01023 81 GLU 0.73492 0.00914 82 LYS 0.68277 0.00298 83 VAL 0.72594 0.0052 84 LYS 0.76085 0.00363 85 THR 0.77785 0.0257 86 VAL 0.76121 0.00975 87 VAL 0.83109 0.00204 89 LEU 0.82904 0.01445 90 GLU 0.74552 0.00459 91 GLY 0.62051 0.00776 92 ASP 0.68321 0.01014 93 ASN 0.72652 0.00243 94 LYS 0.79734 0.00132 95 LEU 0.79507 0.00164 96 VAL 0.78726 0.02306 97 THR 0.80365 0.00774 98 ALA 0.74514 0.00559 99 PHE 0.81174 0.00926 103 LYS 0.77182 0.01683 104 SER 0.81309 0.01418 105 VAL 0.78345 0.02427 106 THR 0.79178 0.01617 107 GLU 0.79575 0.00426 109 ASN 0.76654 0.02898 110 GLY 0.76015 0.00176 111 ASP 0.76733 0.00109 112 ILE 0.80521 0.01492 113 ILE 0.85037 0.01962 114 THR 0.78989 0.0067 115 ASN 0.83371 0.01731 116 THR 0.78426 0.01804 117 MET 0.82198 0.0042 118 THR 0.7937 0.00658 119 LEU 0.81786 0.00332 120 GLY 0.76938 0.01569 122 ILE 0.80516 0.00033 123 VAL 0.7663 0.01894 124 PHE 0.78135 0.00108 125 LYS 0.79352 0.00392 128 SER 0.80868 0.01992 129 LYS 0.83266 0.01432 130 ARG 0.77931 0.01137 132 LEU 0.55365 0.00505 133 VAL 0.06070 0.00146 135 ARG -0.2535 0.01656 stop_ save_