data_27946 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for RA-bound Cellular Retinoic Acid Binding Protein 2 ; _BMRB_accession_number 27946 _BMRB_flat_file_name bmr27946.str _Entry_type original _Submission_date 2019-06-17 _Accession_date 2019-06-17 _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 Lixa Carolina . . 2 Iqbal Anwar . . 3 Almeida Fabio C.L. . 4 Pinheiro Anderson S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 126 "13C chemical shifts" 343 "15N chemical shifts" 126 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-11-08 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 27945 'CRABP2 monomer' stop_ _Original_release_date 2019-06-17 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Retinoic Acid Binding Leads to CRABP2 Rigidification and Dimerization ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31566355 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lixa Carolina . . 2 Clarkson Michael W. . 3 Iqbal Anwar . . 4 Moon Thomas M. . 5 Almeida Fabio . . 6 Peti Wolfgang . . 7 Pinheiro Anderson S. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 58 _Journal_issue 41 _Journal_ISSN 1520-4995 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4183 _Page_last 4194 _Year 2019 _Details . loop_ _Keyword CRABP2 NMR dynamics iLBP 'retinoic acid' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'RA-bound CRABP2 monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'CRABP2 monomer' $CRABP2 'RETINOIC ACID' $entity_REA 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_CRABP2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CRABP2 _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'Retinoic Acid Receptors activation' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 140 _Mol_residue_sequence ; GHMPNFSGNWKIIRSENFEE LLKVLGVNVMLRKIAVAAAS KPAVEIKQEGDTFYIKTSTT VRTTEINFKVGEEFEEQTVD GRPCKSLVKWESENKMVCEQ KLLKGEGPKTSWTRELTNDG ELILTMTADDVVCTRVYVRE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -2 GLY 2 -1 HIS 3 0 MET 4 1 PRO 5 2 ASN 6 3 PHE 7 4 SER 8 5 GLY 9 6 ASN 10 7 TRP 11 8 LYS 12 9 ILE 13 10 ILE 14 11 ARG 15 12 SER 16 13 GLU 17 14 ASN 18 15 PHE 19 16 GLU 20 17 GLU 21 18 LEU 22 19 LEU 23 20 LYS 24 21 VAL 25 22 LEU 26 23 GLY 27 24 VAL 28 25 ASN 29 26 VAL 30 27 MET 31 28 LEU 32 29 ARG 33 30 LYS 34 31 ILE 35 32 ALA 36 33 VAL 37 34 ALA 38 35 ALA 39 36 ALA 40 37 SER 41 38 LYS 42 39 PRO 43 40 ALA 44 41 VAL 45 42 GLU 46 43 ILE 47 44 LYS 48 45 GLN 49 46 GLU 50 47 GLY 51 48 ASP 52 49 THR 53 50 PHE 54 51 TYR 55 52 ILE 56 53 LYS 57 54 THR 58 55 SER 59 56 THR 60 57 THR 61 58 VAL 62 59 ARG 63 60 THR 64 61 THR 65 62 GLU 66 63 ILE 67 64 ASN 68 65 PHE 69 66 LYS 70 67 VAL 71 68 GLY 72 69 GLU 73 70 GLU 74 71 PHE 75 72 GLU 76 73 GLU 77 74 GLN 78 75 THR 79 76 VAL 80 77 ASP 81 78 GLY 82 79 ARG 83 80 PRO 84 81 CYS 85 82 LYS 86 83 SER 87 84 LEU 88 85 VAL 89 86 LYS 90 87 TRP 91 88 GLU 92 89 SER 93 90 GLU 94 91 ASN 95 92 LYS 96 93 MET 97 94 VAL 98 95 CYS 99 96 GLU 100 97 GLN 101 98 LYS 102 99 LEU 103 100 LEU 104 101 LYS 105 102 GLY 106 103 GLU 107 104 GLY 108 105 PRO 109 106 LYS 110 107 THR 111 108 SER 112 109 TRP 113 110 THR 114 111 ARG 115 112 GLU 116 113 LEU 117 114 THR 118 115 ASN 119 116 ASP 120 117 GLY 121 118 GLU 122 119 LEU 123 120 ILE 124 121 LEU 125 122 THR 126 123 MET 127 124 THR 128 125 ALA 129 126 ASP 130 127 ASP 131 128 VAL 132 129 VAL 133 130 CYS 134 131 THR 135 132 ARG 136 133 VAL 137 134 TYR 138 135 VAL 139 136 ARG 140 137 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_REA _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'RETINOIC ACID' _BMRB_code REA _PDB_code REA _Molecular_mass 300.435 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? 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 . ? C19 C19 C . 0 . ? C20 C20 C . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? H21 H21 H . 0 . ? H22 H22 H . 0 . ? H31 H31 H . 0 . ? H32 H32 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H7 H7 H . 0 . ? H8 H8 H . 0 . ? H10 H10 H . 0 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? H14 H14 H . 0 . ? H161 H161 H . 0 . ? H162 H162 H . 0 . ? H163 H163 H . 0 . ? H171 H171 H . 0 . ? H172 H172 H . 0 . ? H173 H173 H . 0 . ? H181 H181 H . 0 . ? H182 H182 H . 0 . ? H183 H183 H . 0 . ? H191 H191 H . 0 . ? H192 H192 H . 0 . ? H193 H193 H . 0 . ? H201 H201 H . 0 . ? H202 H202 H . 0 . ? H203 H203 H . 0 . ? HO2 HO2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING C1 C2 ? ? SING C1 C6 ? ? SING C1 C16 ? ? SING C1 C17 ? ? SING C2 C3 ? ? SING C2 H21 ? ? SING C2 H22 ? ? SING C3 C4 ? ? SING C3 H31 ? ? SING C3 H32 ? ? SING C4 C5 ? ? SING C4 H41 ? ? SING C4 H42 ? ? DOUB C5 C6 ? ? SING C5 C18 ? ? SING C6 C7 ? ? DOUB C7 C8 ? ? SING C7 H7 ? ? SING C8 C9 ? ? SING C8 H8 ? ? DOUB C9 C10 ? ? SING C9 C19 ? ? SING C10 C11 ? ? SING C10 H10 ? ? DOUB C11 C12 ? ? SING C11 H11 ? ? SING C12 C13 ? ? SING C12 H12 ? ? DOUB C13 C14 ? ? SING C13 C20 ? ? SING C14 C15 ? ? SING C14 H14 ? ? DOUB C15 O1 ? ? SING C15 O2 ? ? SING C16 H161 ? ? SING C16 H162 ? ? SING C16 H163 ? ? SING C17 H171 ? ? SING C17 H172 ? ? SING C17 H173 ? ? SING C18 H181 ? ? SING C18 H182 ? ? SING C18 H183 ? ? SING C19 H191 ? ? SING C19 H192 ? ? SING C19 H193 ? ? SING C20 H201 ? ? SING C20 H202 ? ? SING C20 H203 ? ? SING O2 HO2 ? ? 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 $CRABP2 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 $CRABP2 'recombinant technology' . Escherichia coli . RP1B stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; Buffer: 20mM NaP (pH 7.4); 150mM NaCl; 5mM DTT. RA:CRABP2 stoichiometry - 1:1 ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CRABP2 1 mM '[U-13C; U-15N]' NaP 20 mM 'natural abundance' NaCl 150 mM 'natural abundance' DTT 5 mM 'natural abundance' 'retinoic acid' 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details ; Buffer: 20mM NaP (pH 7.4); 150mM NaCl; 5mM DTT. RA:CRABP2 stoichiometry - 1:1 ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.170 . M pH 7.4 . 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 _Correction_value DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 3 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 -0.065 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 0.04 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' 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 'CRABP2 monomer' _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 4 PRO C C 175.599 . 1 2 1 4 PRO CA C 63.369 . 1 3 1 4 PRO CB C 32.251 . 1 4 2 5 ASN H H 8.28 . 1 5 2 5 ASN C C 175.26 . 1 6 2 5 ASN CA C 52.351 . 1 7 2 5 ASN CB C 39.697 . 1 8 2 5 ASN N N 119.949 . 1 9 3 6 PHE H H 9.743 . 1 10 3 6 PHE CA C 60.46 . 1 11 3 6 PHE CB C 41.415 . 1 12 3 6 PHE N N 121.928 . 1 13 4 7 SER H H 8.37 . 1 14 4 7 SER C C 174.745 . 1 15 4 7 SER CA C 60.832 . 1 16 4 7 SER CB C 64.73 . 1 17 4 7 SER N N 112.845 . 1 18 5 8 GLY H H 9.14 . 1 19 5 8 GLY C C 171.086 . 1 20 5 8 GLY CA C 44.875 . 1 21 5 8 GLY N N 110.763 . 1 22 6 9 ASN H H 8.093 . 1 23 6 9 ASN C C 174.757 . 1 24 6 9 ASN CA C 52.967 . 1 25 6 9 ASN CB C 40.561 . 1 26 6 9 ASN N N 118.855 . 1 27 7 10 TRP H H 9.214 . 1 28 7 10 TRP C C 175.904 . 1 29 7 10 TRP CA C 56.919 . 1 30 7 10 TRP CB C 32.397 . 1 31 7 10 TRP N N 123.25 . 1 32 8 11 LYS H H 10.07 . 1 33 8 11 LYS C C 175.331 . 1 34 8 11 LYS CA C 54.239 . 1 35 8 11 LYS CB C 36.139 . 1 36 8 11 LYS N N 123.674 . 1 37 9 12 ILE H H 9.104 . 1 38 9 12 ILE C C 175.459 . 1 39 9 12 ILE CA C 62.25 . 1 40 9 12 ILE CB C 40.356 . 1 41 9 12 ILE N N 126.184 . 1 42 10 13 ILE H H 9.204 . 1 43 10 13 ILE N N 117.868 . 1 44 11 14 ARG H H 7.381 . 1 45 11 14 ARG C C 173.87 . 1 46 11 14 ARG CA C 56.923 . 1 47 11 14 ARG CB C 34.79 . 1 48 11 14 ARG N N 121.186 . 1 49 12 15 SER H H 8.247 . 1 50 12 15 SER CA C 57.341 . 1 51 12 15 SER CB C 67.179 . 1 52 12 15 SER N N 115.89 . 1 53 14 17 ASN H H 8.322 . 1 54 14 17 ASN CA C 52.535 . 1 55 14 17 ASN CB C 39.697 . 1 56 14 17 ASN N N 119.457 . 1 57 18 21 LEU H H 7.501 . 1 58 18 21 LEU CA C 58.554 . 1 59 18 21 LEU CB C 42.726 . 1 60 18 21 LEU N N 121.743 . 1 61 19 22 LEU H H 7.155 . 1 62 19 22 LEU CA C 57.513 . 1 63 19 22 LEU CB C 41.047 . 1 64 19 22 LEU N N 114.135 . 1 65 20 23 LYS H H 8.145 . 1 66 20 23 LYS C C 181.282 . 1 67 20 23 LYS CA C 60.689 . 1 68 20 23 LYS CB C 32.52 . 1 69 20 23 LYS N N 119.267 . 1 70 21 24 VAL H H 7.743 . 1 71 21 24 VAL C C 177.833 . 1 72 21 24 VAL CA C 66.096 . 1 73 21 24 VAL CB C 31.72 . 1 74 21 24 VAL N N 121.594 . 1 75 22 25 LEU H H 7.056 . 1 76 22 25 LEU C C 176.523 . 1 77 22 25 LEU CA C 55.598 . 1 78 22 25 LEU CB C 41.542 . 1 79 22 25 LEU N N 117.849 . 1 80 23 26 GLY H H 7.59 . 1 81 23 26 GLY C C 175.004 . 1 82 23 26 GLY CA C 46.001 . 1 83 23 26 GLY N N 106.932 . 1 84 24 27 VAL H H 7.498 . 1 85 24 27 VAL C C 176.523 . 1 86 24 27 VAL CA C 63.122 . 1 87 24 27 VAL CB C 31.942 . 1 88 24 27 VAL N N 121.538 . 1 89 25 28 ASN H H 8.685 . 1 90 25 28 ASN C C 175.811 . 1 91 25 28 ASN CA C 54.537 . 1 92 25 28 ASN CB C 39.728 . 1 93 25 28 ASN N N 128.475 . 1 94 26 29 VAL H H 8.462 . 1 95 26 29 VAL C C 176.102 . 1 96 26 29 VAL CA C 66.923 . 1 97 26 29 VAL CB C 32.28 . 1 98 26 29 VAL N N 121.42 . 1 99 27 30 MET H H 7.844 . 1 100 27 30 MET C C 179.61 . 1 101 27 30 MET CA C 59.053 . 1 102 27 30 MET CB C 32.306 . 1 103 27 30 MET N N 120.128 . 1 104 28 31 LEU H H 7.706 . 1 105 28 31 LEU C C 179.478 . 1 106 28 31 LEU CA C 57.034 . 1 107 28 31 LEU CB C 41.967 . 1 108 28 31 LEU N N 118.245 . 1 109 29 32 ARG H H 8.719 . 1 110 29 32 ARG C C 177.974 . 1 111 29 32 ARG CA C 61.063 . 1 112 29 32 ARG CB C 30.925 . 1 113 29 32 ARG N N 119.359 . 1 114 30 33 LYS H H 7.539 . 1 115 30 33 LYS C C 180.452 . 1 116 30 33 LYS CA C 59.74 . 1 117 30 33 LYS CB C 32.336 . 1 118 30 33 LYS N N 116.597 . 1 119 31 34 ILE H H 6.907 . 1 120 31 34 ILE C C 178.522 . 1 121 31 34 ILE CA C 64.448 . 1 122 31 34 ILE CB C 38.945 . 1 123 31 34 ILE N N 119.257 . 1 124 32 35 ALA H H 8.47 . 1 125 32 35 ALA C C 179.446 . 1 126 32 35 ALA CA C 56.104 . 1 127 32 35 ALA CB C 19.827 . 1 128 32 35 ALA N N 123.023 . 1 129 33 36 VAL H H 8.767 . 1 130 33 36 VAL C C 178.768 . 1 131 33 36 VAL CA C 66.979 . 1 132 33 36 VAL CB C 31.988 . 1 133 33 36 VAL N N 116.816 . 1 134 34 37 ALA H H 7.097 . 1 135 34 37 ALA C C 181.637 . 1 136 34 37 ALA CA C 55.331 . 1 137 34 37 ALA CB C 18.35 . 1 138 34 37 ALA N N 120.816 . 1 139 35 38 ALA H H 8.069 . 1 140 35 38 ALA C C 180.241 . 1 141 35 38 ALA CA C 54.916 . 1 142 35 38 ALA CB C 20.067 . 1 143 35 38 ALA N N 121.517 . 1 144 36 39 ALA H H 8.639 . 1 145 36 39 ALA C C 177.47 . 1 146 36 39 ALA CA C 53.238 . 1 147 36 39 ALA CB C 19.515 . 1 148 36 39 ALA N N 117.361 . 1 149 37 40 SER H H 7.295 . 1 150 37 40 SER CA C 60.952 . 1 151 37 40 SER CB C 64.014 . 1 152 37 40 SER N N 113.862 . 1 153 38 41 LYS H H 6.988 . 1 154 38 41 LYS CA C 54.328 . 1 155 38 41 LYS CB C 33.561 . 1 156 38 41 LYS N N 119.314 . 1 157 39 42 PRO C C 176.185 . 1 158 39 42 PRO CA C 62.764 . 1 159 39 42 PRO CB C 33.568 . 1 160 40 43 ALA H H 8.682 . 1 161 40 43 ALA C C 177.015 . 1 162 40 43 ALA CA C 52.342 . 1 163 40 43 ALA CB C 20.993 . 1 164 40 43 ALA N N 123.342 . 1 165 41 44 VAL H H 7.854 . 1 166 41 44 VAL C C 174.583 . 1 167 41 44 VAL CA C 61.408 . 1 168 41 44 VAL CB C 35.299 . 1 169 41 44 VAL N N 124.881 . 1 170 42 45 GLU H H 9.199 . 1 171 42 45 GLU C C 174.934 . 1 172 42 45 GLU CA C 55.025 . 1 173 42 45 GLU CB C 33.931 . 1 174 42 45 GLU N N 130.242 . 1 175 43 46 ILE H H 9.214 . 1 176 43 46 ILE C C 177.003 . 1 177 43 46 ILE CA C 60.14 . 1 178 43 46 ILE CB C 40.832 . 1 179 43 46 ILE N N 123.284 . 1 180 44 47 LYS H H 9.474 . 1 181 44 47 LYS C C 173.837 . 1 182 44 47 LYS CA C 56.443 . 1 183 44 47 LYS CB C 35.403 . 1 184 44 47 LYS N N 129.097 . 1 185 45 48 GLN H H 8.489 . 1 186 45 48 GLN C C 175.203 . 1 187 45 48 GLN CA C 54.092 . 1 188 45 48 GLN CB C 30.864 . 1 189 45 48 GLN N N 128.224 . 1 190 46 49 GLU H H 8.431 . 1 191 46 49 GLU C C 176.419 . 1 192 46 49 GLU CA C 55.289 . 1 193 46 49 GLU CB C 30.931 . 1 194 46 49 GLU N N 128.89 . 1 195 48 51 ASP H H 8.373 . 1 196 48 51 ASP C C 175.553 . 1 197 48 51 ASP CA C 54.556 . 1 198 48 51 ASP CB C 41.994 . 1 199 48 51 ASP N N 126.22 . 1 200 49 52 THR H H 7.937 . 1 201 49 52 THR CA C 63.017 . 1 202 49 52 THR CB C 69.878 . 1 203 49 52 THR N N 116.604 . 1 204 50 53 PHE H H 8.973 . 1 205 50 53 PHE CA C 57.79 . 1 206 50 53 PHE CB C 45.034 . 1 207 50 53 PHE N N 124.352 . 1 208 51 54 TYR H H 8.27 . 1 209 51 54 TYR CA C 56.346 . 1 210 51 54 TYR CB C 41.407 . 1 211 51 54 TYR N N 122.841 . 1 212 52 55 ILE H H 8.277 . 1 213 52 55 ILE C C 174.932 . 1 214 52 55 ILE CA C 61.093 . 1 215 52 55 ILE CB C 41.537 . 1 216 52 55 ILE N N 123.565 . 1 217 53 56 LYS H H 9.22 . 1 218 53 56 LYS C C 174.927 . 1 219 53 56 LYS CA C 54.655 . 1 220 53 56 LYS CB C 35.067 . 1 221 53 56 LYS N N 133.705 . 1 222 54 57 THR H H 8.74 . 1 223 54 57 THR CA C 62.202 . 1 224 54 57 THR CB C 70.123 . 1 225 54 57 THR N N 125.059 . 1 226 55 58 SER H H 9.456 . 1 227 55 58 SER C C 173.962 . 1 228 55 58 SER CA C 58.009 . 1 229 55 58 SER CB C 65.638 . 1 230 55 58 SER N N 123.408 . 1 231 56 59 THR H H 7.654 . 1 232 56 59 THR C C 175.201 . 1 233 56 59 THR CA C 60.36 . 1 234 56 59 THR CB C 74.057 . 1 235 56 59 THR N N 113.869 . 1 236 58 61 VAL H H 6.638 . 1 237 58 61 VAL C C 174.664 . 1 238 58 61 VAL CA C 60.884 . 1 239 58 61 VAL CB C 33.685 . 1 240 58 61 VAL N N 108.171 . 1 241 59 62 ARG H H 6.943 . 1 242 59 62 ARG C C 175.003 . 1 243 59 62 ARG CA C 57.185 . 1 244 59 62 ARG CB C 33.454 . 1 245 59 62 ARG N N 120.237 . 1 246 61 64 THR H H 8.664 . 1 247 61 64 THR C C 173.366 . 1 248 61 64 THR CA C 59.455 . 1 249 61 64 THR CB C 72.177 . 1 250 61 64 THR N N 117.543 . 1 251 62 65 GLU H H 8.607 . 1 252 62 65 GLU C C 175.238 . 1 253 62 65 GLU CA C 55.655 . 1 254 62 65 GLU CB C 33.931 . 1 255 62 65 GLU N N 123 . 1 256 63 66 ILE H H 8.208 . 1 257 63 66 ILE C C 173.519 . 1 258 63 66 ILE CA C 59.558 . 1 259 63 66 ILE CB C 42.279 . 1 260 63 66 ILE N N 117.219 . 1 261 64 67 ASN H H 7.995 . 1 262 64 67 ASN C C 173.472 . 1 263 64 67 ASN CA C 52.36 . 1 264 64 67 ASN CB C 42.789 . 1 265 64 67 ASN N N 120.508 . 1 266 65 68 PHE H H 8.268 . 1 267 65 68 PHE C C 172.056 . 1 268 65 68 PHE CA C 55.985 . 1 269 65 68 PHE CB C 41.047 . 1 270 65 68 PHE N N 117.56 . 1 271 66 69 LYS H H 9.225 . 1 272 66 69 LYS C C 178.184 . 1 273 66 69 LYS CA C 54.009 . 1 274 66 69 LYS CB C 35.531 . 1 275 66 69 LYS N N 121.275 . 1 276 67 70 VAL H H 8.895 . 1 277 67 70 VAL C C 175.821 . 1 278 67 70 VAL CA C 67.302 . 1 279 67 70 VAL CB C 31.845 . 1 280 67 70 VAL N N 127.783 . 1 281 68 71 GLY H H 8.812 . 1 282 68 71 GLY CA C 45.763 . 1 283 68 71 GLY N N 115.115 . 1 284 69 72 GLU H H 7.865 . 1 285 69 72 GLU C C 176.803 . 1 286 69 72 GLU CA C 55.021 . 1 287 69 72 GLU CB C 32.401 . 1 288 69 72 GLU N N 120.446 . 1 289 70 73 GLU H H 9.135 . 1 290 70 73 GLU C C 175.588 . 1 291 70 73 GLU CA C 57.903 . 1 292 70 73 GLU CB C 31.605 . 1 293 70 73 GLU N N 130.503 . 1 294 71 74 PHE H H 8.964 . 1 295 71 74 PHE C C 172.535 . 1 296 71 74 PHE CA C 55.902 . 1 297 71 74 PHE CB C 41.537 . 1 298 71 74 PHE N N 121.604 . 1 299 72 75 GLU H H 8.605 . 1 300 72 75 GLU C C 176.02 . 1 301 72 75 GLU CA C 55.6 . 1 302 72 75 GLU CB C 31.951 . 1 303 72 75 GLU N N 119.746 . 1 304 73 76 GLU H H 8.352 . 1 305 73 76 GLU C C 174.594 . 1 306 73 76 GLU CA C 55.502 . 1 307 73 76 GLU CB C 29.76 . 1 308 73 76 GLU N N 122.576 . 1 309 74 77 GLN H H 7.582 . 1 310 74 77 GLN C C 177.306 . 1 311 74 77 GLN CA C 54.306 . 1 312 74 77 GLN CB C 33.195 . 1 313 74 77 GLN N N 118.334 . 1 314 75 78 THR H H 9.156 . 1 315 75 78 THR CA C 62.542 . 1 316 75 78 THR CB C 71.455 . 1 317 75 78 THR N N 112.057 . 1 318 76 79 VAL H H 9.138 . 1 319 76 79 VAL CA C 65.378 . 1 320 76 79 VAL N N 122.696 . 1 321 77 80 ASP H H 8.649 . 1 322 77 80 ASP C C 175.225 . 1 323 77 80 ASP CA C 53.537 . 1 324 77 80 ASP CB C 40.5 . 1 325 77 80 ASP N N 112.687 . 1 326 78 81 GLY H H 7.866 . 1 327 78 81 GLY CA C 45.849 . 1 328 78 81 GLY N N 107.328 . 1 329 79 82 ARG H H 7.811 . 1 330 79 82 ARG C C 175.094 . 1 331 79 82 ARG CA C 54.022 . 1 332 79 82 ARG CB C 30.195 . 1 333 79 82 ARG N N 121.025 . 1 334 80 83 PRO C C 176.547 . 1 335 80 83 PRO CA C 64.057 . 1 336 80 83 PRO CB C 32.949 . 1 337 81 84 CYS H H 8.801 . 1 338 81 84 CYS C C 171.484 . 1 339 81 84 CYS CA C 55.992 . 1 340 81 84 CYS CB C 31.845 . 1 341 81 84 CYS N N 119.137 . 1 342 82 85 LYS H H 8.797 . 1 343 82 85 LYS C C 175.986 . 1 344 82 85 LYS CA C 54.647 . 1 345 82 85 LYS CB C 34.365 . 1 346 82 85 LYS N N 120.166 . 1 347 83 86 SER H H 8.955 . 1 348 83 86 SER C C 171.88 . 1 349 83 86 SER CA C 57.79 . 1 350 83 86 SER CB C 68.392 . 1 351 83 86 SER N N 124.999 . 1 352 84 87 LEU H H 7.24 . 1 353 84 87 LEU CA C 55.389 . 1 354 84 87 LEU CB C 45.341 . 1 355 84 87 LEU N N 120.827 . 1 356 85 88 VAL H H 9.133 . 1 357 85 88 VAL C C 174.571 . 1 358 85 88 VAL CA C 60.674 . 1 359 85 88 VAL CB C 32.525 . 1 360 85 88 VAL N N 130.294 . 1 361 86 89 LYS H H 8.393 . 1 362 86 89 LYS C C 176.301 . 1 363 86 89 LYS CA C 54.265 . 1 364 86 89 LYS CB C 36.937 . 1 365 86 89 LYS N N 123.98 . 1 366 87 90 TRP H H 8.568 . 1 367 87 90 TRP C C 177.797 . 1 368 87 90 TRP CA C 57.107 . 1 369 87 90 TRP CB C 29.575 . 1 370 87 90 TRP N N 120.502 . 1 371 88 91 GLU H H 9.15 . 1 372 88 91 GLU C C 176.382 . 1 373 88 91 GLU CA C 58.16 . 1 374 88 91 GLU CB C 32.643 . 1 375 88 91 GLU N N 127.998 . 1 376 89 92 SER H H 8.49 . 1 377 89 92 SER C C 174.174 . 1 378 89 92 SER CA C 57.085 . 1 379 89 92 SER CB C 65.175 . 1 380 89 92 SER N N 112.787 . 1 381 90 93 GLU H H 8.716 . 1 382 90 93 GLU C C 175.945 . 1 383 90 93 GLU CA C 59.364 . 1 384 90 93 GLU CB C 29.597 . 1 385 90 93 GLU N N 116.95 . 1 386 91 94 ASN H H 7.992 . 1 387 91 94 ASN C C 174.361 . 1 388 91 94 ASN CA C 52.929 . 1 389 91 94 ASN CB C 40.194 . 1 390 91 94 ASN N N 111.76 . 1 391 92 95 LYS H H 7.746 . 1 392 92 95 LYS C C 174.05 . 1 393 92 95 LYS CA C 56.871 . 1 394 92 95 LYS CB C 37.305 . 1 395 92 95 LYS N N 120.087 . 1 396 93 96 MET H H 9.296 . 1 397 93 96 MET C C 181.33 . 1 398 93 96 MET CA C 53.593 . 1 399 93 96 MET CB C 37.72 . 1 400 93 96 MET N N 127.275 . 1 401 94 97 VAL H H 8.782 . 1 402 94 97 VAL CA C 60.432 . 1 403 94 97 VAL CB C 35.035 . 1 404 94 97 VAL N N 119.402 . 1 405 95 98 CYS H H 8.791 . 1 406 95 98 CYS C C 174.137 . 1 407 95 98 CYS CA C 55.767 . 1 408 95 98 CYS CB C 27.836 . 1 409 95 98 CYS N N 127.496 . 1 410 96 99 GLU H H 7.59 . 1 411 96 99 GLU C C 175.634 . 1 412 96 99 GLU CA C 55.368 . 1 413 96 99 GLU CB C 31.814 . 1 414 96 99 GLU N N 127.851 . 1 415 97 100 GLN H H 7.302 . 1 416 97 100 GLN C C 176.26 . 1 417 97 100 GLN CA C 54.804 . 1 418 97 100 GLN CB C 30.881 . 1 419 97 100 GLN N N 121.035 . 1 420 98 101 LYS H H 8.872 . 1 421 98 101 LYS C C 175.904 . 1 422 98 101 LYS CA C 54.78 . 1 423 98 101 LYS CB C 35.285 . 1 424 98 101 LYS N N 123.169 . 1 425 99 102 LEU H H 8.728 . 1 426 99 102 LEU C C 178.464 . 1 427 99 102 LEU CA C 56.131 . 1 428 99 102 LEU CB C 42.103 . 1 429 99 102 LEU N N 126.276 . 1 430 100 103 LEU H H 7.654 . 1 431 100 103 LEU CA C 57.115 . 1 432 100 103 LEU CB C 42.455 . 1 433 100 103 LEU N N 121.871 . 1 434 101 104 LYS H H 7.945 . 1 435 101 104 LYS C C 175.634 . 1 436 101 104 LYS CA C 55.711 . 1 437 101 104 LYS CB C 35.28 . 1 438 101 104 LYS N N 117.798 . 1 439 102 105 GLY H H 8.152 . 1 440 102 105 GLY C C 172.735 . 1 441 102 105 GLY CA C 45.038 . 1 442 102 105 GLY N N 109.09 . 1 443 103 106 GLU H H 8.053 . 1 444 103 106 GLU C C 176.033 . 1 445 103 106 GLU CA C 55.003 . 1 446 103 106 GLU CB C 33.011 . 1 447 103 106 GLU N N 117.214 . 1 448 104 107 GLY H H 8.05 . 1 449 104 107 GLY CA C 45.688 . 1 450 104 107 GLY N N 109.177 . 1 451 105 108 PRO C C 175.599 . 1 452 105 108 PRO CA C 62.847 . 1 453 105 108 PRO CB C 32.68 . 1 454 106 109 LYS H H 8.484 . 1 455 106 109 LYS C C 178.101 . 1 456 106 109 LYS CA C 56.707 . 1 457 106 109 LYS CB C 32.83 . 1 458 106 109 LYS N N 123.792 . 1 459 107 110 THR H H 8.711 . 1 460 107 110 THR C C 173.893 . 1 461 107 110 THR CA C 60.263 . 1 462 107 110 THR CB C 72.638 . 1 463 107 110 THR N N 119.027 . 1 464 108 111 SER H H 7.702 . 1 465 108 111 SER C C 174.127 . 1 466 108 111 SER CA C 57.397 . 1 467 108 111 SER CB C 67.117 . 1 468 108 111 SER N N 112.513 . 1 469 109 112 TRP H H 8.162 . 1 470 109 112 TRP C C 174.84 . 1 471 109 112 TRP CA C 56.343 . 1 472 109 112 TRP CB C 33.256 . 1 473 109 112 TRP N N 116.567 . 1 474 110 113 THR H H 9.477 . 1 475 110 113 THR C C 174.621 . 1 476 110 113 THR CA C 61.112 . 1 477 110 113 THR CB C 72.551 . 1 478 110 113 THR N N 111.27 . 1 479 111 114 ARG H H 8.722 . 1 480 111 114 ARG C C 173.962 . 1 481 111 114 ARG CA C 56.209 . 1 482 111 114 ARG CB C 36.18 . 1 483 111 114 ARG N N 120.348 . 1 484 112 115 GLU H H 8.823 . 1 485 112 115 GLU C C 173.495 . 1 486 112 115 GLU CA C 54.053 . 1 487 112 115 GLU N N 123.546 . 1 488 113 116 LEU H H 8.124 . 1 489 113 116 LEU C C 181.644 . 1 490 113 116 LEU CA C 52.911 . 1 491 113 116 LEU CB C 44.052 . 1 492 113 116 LEU N N 126.863 . 1 493 114 117 THR H H 9.323 . 1 494 114 117 THR CA C 60.753 . 1 495 114 117 THR CB C 71.963 . 1 496 114 117 THR N N 117.515 . 1 497 115 118 ASN H H 8.351 . 1 498 115 118 ASN N N 118.908 . 1 499 116 119 ASP H H 7.643 . 1 500 116 119 ASP C C 176.336 . 1 501 116 119 ASP CA C 54.433 . 1 502 116 119 ASP CB C 41.237 . 1 503 116 119 ASP N N 115.876 . 1 504 117 120 GLY H H 7.892 . 1 505 117 120 GLY C C 174.599 . 1 506 117 120 GLY CA C 46.274 . 1 507 117 120 GLY N N 108.014 . 1 508 118 121 GLU H H 7.339 . 1 509 118 121 GLU C C 174.359 . 1 510 118 121 GLU CA C 55.684 . 1 511 118 121 GLU CB C 30.991 . 1 512 118 121 GLU N N 117.677 . 1 513 119 122 LEU H H 8.815 . 1 514 119 122 LEU C C 176.255 . 1 515 119 122 LEU CA C 53.642 . 1 516 119 122 LEU N N 124.855 . 1 517 120 123 ILE H H 9.386 . 1 518 120 123 ILE CA C 60.926 . 1 519 120 123 ILE CB C 43.807 . 1 520 120 123 ILE N N 125.418 . 1 521 121 124 LEU H H 9.873 . 1 522 121 124 LEU CA C 53.418 . 1 523 121 124 LEU N N 135.654 . 1 524 122 125 THR H H 9.062 . 1 525 122 125 THR CA C 60.397 . 1 526 122 125 THR CB C 71.35 . 1 527 122 125 THR N N 119.616 . 1 528 123 126 MET H H 9.193 . 1 529 123 126 MET CA C 55.317 . 1 530 123 126 MET N N 121.593 . 1 531 124 127 THR H H 8.184 . 1 532 124 127 THR C C 175.201 . 1 533 124 127 THR CA C 60.881 . 1 534 124 127 THR CB C 71.399 . 1 535 124 127 THR N N 115.885 . 1 536 125 128 ALA H H 8.3 . 1 537 125 128 ALA C C 175.647 . 1 538 125 128 ALA CA C 51.65 . 1 539 125 128 ALA CB C 21.478 . 1 540 125 128 ALA N N 125.651 . 1 541 126 129 ASP H H 9.173 . 1 542 126 129 ASP C C 175.663 . 1 543 126 129 ASP CA C 57.436 . 1 544 126 129 ASP CB C 39.697 . 1 545 126 129 ASP N N 122.575 . 1 546 127 130 ASP H H 8.396 . 1 547 127 130 ASP CA C 54.921 . 1 548 127 130 ASP CB C 40.985 . 1 549 127 130 ASP N N 121.44 . 1 550 128 131 VAL H H 8.323 . 1 551 128 131 VAL C C 174.231 . 1 552 128 131 VAL CA C 63.748 . 1 553 128 131 VAL CB C 33.106 . 1 554 128 131 VAL N N 123.578 . 1 555 129 132 VAL H H 8.315 . 1 556 129 132 VAL C C 175.893 . 1 557 129 132 VAL CA C 61.594 . 1 558 129 132 VAL CB C 34.365 . 1 559 129 132 VAL N N 125.946 . 1 560 130 133 CYS H H 9.478 . 1 561 130 133 CYS C C 173.884 . 1 562 130 133 CYS CA C 56.237 . 1 563 130 133 CYS CB C 30.109 . 1 564 130 133 CYS N N 129.965 . 1 565 131 134 THR H H 7.932 . 1 566 131 134 THR C C 172.542 . 1 567 131 134 THR CA C 62.664 . 1 568 131 134 THR N N 125.179 . 1 569 132 135 ARG H H 9.755 . 1 570 132 135 ARG CA C 54.686 . 1 571 132 135 ARG N N 128.906 . 1 572 133 136 VAL H H 8.457 . 1 573 133 136 VAL CA C 61.949 . 1 574 133 136 VAL CB C 34.488 . 1 575 133 136 VAL N N 122.841 . 1 576 134 137 TYR H H 9.702 . 1 577 134 137 TYR C C 173.519 . 1 578 134 137 TYR CA C 56.553 . 1 579 134 137 TYR CB C 43.194 . 1 580 134 137 TYR N N 127.075 . 1 581 135 138 VAL H H 9.419 . 1 582 135 138 VAL C C 173.997 . 1 583 135 138 VAL CA C 59.882 . 1 584 135 138 VAL CB C 36.353 . 1 585 135 138 VAL N N 112.454 . 1 586 136 139 ARG H H 8.462 . 1 587 136 139 ARG C C 177.517 . 1 588 136 139 ARG CA C 57.537 . 1 589 136 139 ARG CB C 30.434 . 1 590 136 139 ARG N N 123.505 . 1 591 137 140 GLU H H 8.005 . 1 592 137 140 GLU C C 181.651 . 1 593 137 140 GLU CA C 58.847 . 1 594 137 140 GLU CB C 31.651 . 1 595 137 140 GLU N N 126.836 . 1 stop_ save_