data_25238 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of Human Relaxin-2 ; _BMRB_accession_number 25238 _BMRB_flat_file_name bmr25238.str _Entry_type original _Submission_date 2014-09-19 _Accession_date 2014-09-19 _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 Haugaard-Kedstrom Linda M. . 2 Rosengren 'K. Johan' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 273 "13C chemical shifts" 87 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-09-22 update BMRB 'update entry citation' 2015-02-02 original author 'original release' stop_ _Original_release_date 2016-09-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure, Aggregation Behaviour and Flexibility of Human Relaxin-2 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25547165 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Haugaard-Kedstrom Linda M. . 2 Hossain 'M. Akhter' . . 3 Daly Norelle L. . 4 Bathgate Ross AD. . 5 Rinderknecht Ernst . . 6 Wade John D. . 7 Craik David J. . 8 Rosengren 'K. Johan' . . stop_ _Journal_abbreviation 'ACS Chem.Biol.' _Journal_volume 10 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 891 _Page_last 900 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Human Relaxin-2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 3315.897 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 29 _Mol_residue_sequence ; DSWMEEVIKLCGRELVRAQI AICGMSTWS ; loop_ _Residue_seq_code _Residue_label 1 ASP 2 SER 3 TRP 4 MET 5 GLU 6 GLU 7 VAL 8 ILE 9 LYS 10 LEU 11 CYS 12 GLY 13 ARG 14 GLU 15 LEU 16 VAL 17 ARG 18 ALA 19 GLN 20 ILE 21 ALA 22 ILE 23 CYS 24 GLY 25 MET 26 SER 27 THR 28 TRP 29 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 2661.184 _Mol_thiol_state . _Details . _Residue_count 24 _Mol_residue_sequence ; XLYSALANKCCHVGCTKRSL ARFC ; loop_ _Residue_seq_code _Residue_label 1 PCA 2 LEU 3 TYR 4 SER 5 ALA 6 LEU 7 ALA 8 ASN 9 LYS 10 CYS 11 CYS 12 HIS 13 VAL 14 GLY 15 CYS 16 THR 17 LYS 18 ARG 19 SER 20 LEU 21 ALA 22 ARG 23 PHE 24 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_PCA _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 'PYROGLUTAMIC ACID' _BMRB_code PCA _PDB_code PCA _Standard_residue_derivative . _Molecular_mass 129.114 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? OE OE O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HXT HXT 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 N CA ? ? SING N CD ? ? SING N H ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? DOUB CD OE ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens 'Human relaxin-2 B chain but with amidated C-terminus.' $entity_2 Human 9606 Eukaryota Metazoa Homo sapiens 'Human relaxin-2 A chain but with amidated C-terminus.' 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 _Details $entity_1 'chemical synthesis' . . . . . 'Assembled by Fmoc based SPPS and combined with entity 2 using regioselective disulphide bond formation.' $entity_2 'chemical synthesis' . . . . . 'Assembled by Fmoc based SPPS and combined with entity 1 using regioselective disulphide bond formation.' 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 $entity_1 1 mM 'natural abundance' $entity_2 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM 'natural abundance' $entity_2 1 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . M pH 4 0.2 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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 ASP HA H 4.334 0.01 . 2 1 1 ASP HB2 H 2.808 0.01 . 3 1 1 ASP HB3 H 2.871 0.01 . 4 1 1 ASP CA C 52.822 0.1 . 5 2 2 SER H H 8.842 0.01 . 6 2 2 SER HA H 4.607 0.01 . 7 2 2 SER HB2 H 3.759 0.01 . 8 2 2 SER HB3 H 3.929 0.01 . 9 2 2 SER CA C 57.930 0.1 . 10 2 2 SER CB C 63.461 0.1 . 11 3 3 TRP H H 8.366 0.01 . 12 3 3 TRP HA H 4.430 0.01 . 13 3 3 TRP HB2 H 3.297 0.01 . 14 3 3 TRP HB3 H 3.420 0.01 . 15 3 3 TRP HD1 H 7.473 0.01 . 16 3 3 TRP HE1 H 10.314 0.01 . 17 3 3 TRP HE3 H 7.372 0.01 . 18 3 3 TRP HZ2 H 7.491 0.01 . 19 3 3 TRP HH2 H 7.158 0.01 . 20 3 3 TRP CA C 58.797 0.1 . 21 3 3 TRP CB C 28.185 0.1 . 22 5 5 GLU H H 7.520 0.01 . 23 5 5 GLU HA H 4.348 0.01 . 24 5 5 GLU HB2 H 1.961 0.01 . 25 5 5 GLU HB3 H 2.309 0.01 . 26 5 5 GLU HG2 H 2.380 0.01 . 27 5 5 GLU HG3 H 2.380 0.01 . 28 5 5 GLU CA C 55.284 0.1 . 29 6 6 GLU H H 7.449 0.01 . 30 6 6 GLU HA H 4.151 0.01 . 31 6 6 GLU HB2 H 2.045 0.01 . 32 6 6 GLU HB3 H 2.117 0.01 . 33 6 6 GLU HG2 H 2.494 0.01 . 34 6 6 GLU HG3 H 2.662 0.01 . 35 6 6 GLU CA C 56.333 0.1 . 36 7 7 VAL H H 8.435 0.01 . 37 7 7 VAL HA H 4.214 0.01 . 38 7 7 VAL HB H 1.888 0.01 . 39 7 7 VAL HG1 H 0.917 0.01 . 40 7 7 VAL HG2 H 0.786 0.01 . 41 7 7 VAL CA C 61.977 0.1 . 42 8 8 ILE H H 9.040 0.01 . 43 8 8 ILE HA H 4.535 0.01 . 44 8 8 ILE HB H 1.794 0.01 . 45 8 8 ILE HG2 H 0.812 0.01 . 46 8 8 ILE HD1 H 0.740 0.01 . 47 8 8 ILE CA C 58.671 0.1 . 48 8 8 ILE CB C 41.003 0.1 . 49 8 8 ILE CG2 C 14.768 0.1 . 50 8 8 ILE CD1 C 14.05 0.1 . 51 9 9 LYS H H 8.365 0.01 . 52 9 9 LYS HA H 5.350 0.01 . 53 9 9 LYS HB2 H 1.395 0.01 . 54 9 9 LYS HB3 H 1.811 0.01 . 55 9 9 LYS HG2 H 1.105 0.01 . 56 9 9 LYS HG3 H 1.260 0.01 . 57 9 9 LYS HD2 H 1.514 0.01 . 58 9 9 LYS HD3 H 1.514 0.01 . 59 9 9 LYS HE2 H 2.786 0.01 . 60 9 9 LYS HE3 H 2.786 0.01 . 61 9 9 LYS HZ H 7.519 0.01 . 62 9 9 LYS CA C 55.154 0.1 . 63 9 9 LYS CB C 33.725 0.1 . 64 9 9 LYS CG C 24.848 0.1 . 65 9 9 LYS CE C 41.841 0.1 . 66 10 10 LEU H H 7.034 0.01 . 67 10 10 LEU HA H 4.714 0.01 . 68 10 10 LEU HB2 H 1.085 0.01 . 69 10 10 LEU HB3 H 1.331 0.01 . 70 10 10 LEU HG H 1.481 0.01 . 71 10 10 LEU HD1 H 0.992 0.01 . 72 10 10 LEU HD2 H 0.809 0.01 . 73 10 10 LEU CA C 53.229 0.1 . 74 10 10 LEU CB C 48.544 0.1 . 75 11 11 CYS H H 8.377 0.01 . 76 11 11 CYS HA H 4.966 0.01 . 77 11 11 CYS HB2 H 2.977 0.01 . 78 11 11 CYS HB3 H 3.203 0.01 . 79 11 11 CYS CA C 54.937 0.1 . 80 11 11 CYS CB C 49.359 0.1 . 81 12 12 GLY H H 8.738 0.01 . 82 12 12 GLY HA2 H 4.122 0.01 . 83 12 12 GLY HA3 H 3.899 0.01 . 84 12 12 GLY CA C 45.806 0.1 . 85 13 13 ARG H H 9.178 0.01 . 86 13 13 ARG HA H 4.040 0.01 . 87 13 13 ARG HB2 H 1.924 0.01 . 88 13 13 ARG HB3 H 1.924 0.01 . 89 13 13 ARG HG2 H 1.757 0.01 . 90 13 13 ARG HG3 H 1.757 0.01 . 91 13 13 ARG HD2 H 3.233 0.01 . 92 13 13 ARG HD3 H 3.233 0.01 . 93 13 13 ARG HE H 7.270 0.01 . 94 13 13 ARG CA C 58.438 0.1 . 95 14 14 GLU H H 8.202 0.01 . 96 14 14 GLU HA H 4.115 0.01 . 97 14 14 GLU HB2 H 2.159 0.01 . 98 14 14 GLU HB3 H 2.357 0.01 . 99 14 14 GLU HG2 H 2.517 0.01 . 100 14 14 GLU HG3 H 2.561 0.01 . 101 14 14 GLU CA C 58.998 0.1 . 102 15 15 LEU H H 7.043 0.01 . 103 15 15 LEU HA H 3.965 0.01 . 104 15 15 LEU HB2 H 0.930 0.01 . 105 15 15 LEU HB3 H 1.900 0.01 . 106 15 15 LEU HG H 1.595 0.01 . 107 15 15 LEU HD1 H 0.927 0.01 . 108 15 15 LEU HD2 H 0.878 0.01 . 109 15 15 LEU CA C 57.164 0.1 . 110 15 15 LEU CB C 40.062 0.1 . 111 15 15 LEU CD2 C 18.899 0.1 . 112 16 16 VAL H H 7.377 0.01 . 113 16 16 VAL HA H 3.685 0.01 . 114 16 16 VAL HB H 2.135 0.01 . 115 16 16 VAL HG1 H 1.039 0.01 . 116 16 16 VAL HG2 H 0.963 0.01 . 117 16 16 VAL CA C 58.028 0.1 . 118 17 17 ARG H H 7.820 0.01 . 119 17 17 ARG HA H 3.954 0.01 . 120 17 17 ARG HB2 H 1.853 0.01 . 121 17 17 ARG HB3 H 1.906 0.01 . 122 17 17 ARG HG2 H 1.515 0.01 . 123 17 17 ARG HG3 H 1.515 0.01 . 124 17 17 ARG HD2 H 3.209 0.01 . 125 17 17 ARG HD3 H 3.209 0.01 . 126 17 17 ARG HE H 7.344 0.01 . 127 17 17 ARG CA C 59.304 0.1 . 128 18 18 ALA H H 7.729 0.01 . 129 18 18 ALA HA H 4.168 0.01 . 130 18 18 ALA HB H 1.430 0.01 . 131 18 18 ALA CA C 54.742 0.1 . 132 18 18 ALA CB C 17.994 0.1 . 133 19 19 GLN H H 8.617 0.01 . 134 19 19 GLN HA H 3.848 0.01 . 135 19 19 GLN HB2 H 2.144 0.01 . 136 19 19 GLN HB3 H 2.401 0.01 . 137 19 19 GLN HG2 H 2.232 0.01 . 138 19 19 GLN HG3 H 2.232 0.01 . 139 19 19 GLN HE21 H 6.666 0.01 . 140 19 19 GLN HE22 H 6.588 0.01 . 141 19 19 GLN CA C 59.171 0.1 . 142 20 20 ILE H H 8.079 0.01 . 143 20 20 ILE HA H 3.639 0.01 . 144 20 20 ILE HB H 1.865 0.01 . 145 20 20 ILE HG12 H 1.794 0.01 . 146 20 20 ILE HG13 H 1.794 0.01 . 147 20 20 ILE HG2 H 1.103 0.01 . 148 20 20 ILE HD1 H 0.907 0.01 . 149 20 20 ILE CA C 64.962 0.1 . 150 20 20 ILE CB C 38.269 0.1 . 151 21 21 ALA H H 7.630 0.01 . 152 21 21 ALA HA H 4.147 0.01 . 153 21 21 ALA HB H 1.505 0.01 . 154 21 21 ALA CA C 54.742 0.1 . 155 21 21 ALA CB C 17.824 0.1 . 156 22 22 ILE H H 8.356 0.01 . 157 22 22 ILE HA H 3.716 0.01 . 158 22 22 ILE HB H 2.005 0.01 . 159 22 22 ILE HG12 H 2.008 0.01 . 160 22 22 ILE HG13 H 2.008 0.01 . 161 22 22 ILE HG2 H 1.265 0.01 . 162 22 22 ILE HD1 H 0.987 0.01 . 163 22 22 ILE CA C 64.769 0.1 . 164 22 22 ILE CB C 38.571 0.1 . 165 23 23 CYS H H 8.501 0.01 . 166 23 23 CYS HA H 4.850 0.01 . 167 23 23 CYS HB2 H 2.924 0.01 . 168 23 23 CYS HB3 H 3.382 0.01 . 169 23 23 CYS CA C 54.909 0.1 . 170 24 24 GLY H H 8.088 0.01 . 171 24 24 GLY HA2 H 3.961 0.01 . 172 24 24 GLY HA3 H 3.822 0.01 . 173 24 24 GLY CA C 46.825 0.1 . 174 25 25 MET H H 7.712 0.01 . 175 25 25 MET HA H 4.403 0.01 . 176 25 25 MET HB2 H 2.416 0.01 . 177 25 25 MET HB3 H 2.416 0.01 . 178 25 25 MET HG2 H 1.984 0.01 . 179 25 25 MET HG3 H 1.984 0.01 . 180 25 25 MET CA C 55.772 0.1 . 181 26 26 SER H H 8.217 0.01 . 182 26 26 SER HA H 4.478 0.01 . 183 26 26 SER HB2 H 3.791 0.01 . 184 26 26 SER HB3 H 3.845 0.01 . 185 26 26 SER CA C 58.797 0.1 . 186 26 26 SER CB C 63.511 0.1 . 187 27 27 THR H H 7.935 0.01 . 188 27 27 THR HA H 4.324 0.01 . 189 27 27 THR HB H 4.174 0.01 . 190 27 27 THR HG2 H 1.133 0.01 . 191 27 27 THR CA C 61.945 0.1 . 192 27 27 THR CB C 69.47 0.1 . 193 27 27 THR CG2 C 21.262 0.1 . 194 28 28 TRP H H 8.098 0.01 . 195 28 28 TRP HA H 4.738 0.01 . 196 28 28 TRP HB2 H 3.208 0.01 . 197 28 28 TRP HB3 H 3.308 0.01 . 198 28 28 TRP HD1 H 7.289 0.01 . 199 28 28 TRP HE1 H 10.108 0.01 . 200 28 28 TRP HE3 H 7.619 0.01 . 201 28 28 TRP HZ2 H 7.337 0.01 . 202 28 28 TRP HH2 H 7.059 0.01 . 203 28 28 TRP CA C 57.327 0.1 . 204 28 28 TRP CB C 29.432 0.1 . 205 29 29 SER H H 7.991 0.01 . 206 29 29 SER HA H 4.293 0.01 . 207 29 29 SER HB2 H 3.751 0.01 . 208 29 29 SER HB3 H 3.652 0.01 . 209 29 29 SER CA C 57.817 0.1 . 210 29 29 SER CB C 63.644 0.1 . stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_2 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 PCA CA C 59.309 0.1 . 2 1 1 PCA HA H 4.447 0.01 . 3 1 1 PCA CB C 31.558 0.1 . 4 1 1 PCA HB2 H 2.404 0.01 . 5 1 1 PCA HB3 H 2.121 0.01 . 6 1 1 PCA CG C 27.817 0.1 . 7 1 1 PCA HG2 H 2.602 0.01 . 8 1 1 PCA HG3 H 2.158 0.01 . 9 2 2 LEU CA C 58.287 0.1 . 10 2 2 LEU HA H 4.584 0.01 . 11 2 2 LEU CB C 42.435 0.1 . 12 2 2 LEU HB2 H 1.762 0.01 . 13 2 2 LEU HB3 H 1.710 0.01 . 14 2 2 LEU HD1 H 0.978 0.1 . 15 3 3 TYR CA C 66.270 0.1 . 16 3 3 TYR HA H 3.654 0.01 . 17 3 3 TYR HB2 H 2.935 0.01 . 18 3 3 TYR HB3 H 2.720 0.01 . 19 3 3 TYR HD1 H 6.320 0.01 . 20 3 3 TYR HD2 H 6.320 0.01 . 21 3 3 TYR HE1 H 6.609 0.01 . 22 3 3 TYR HE2 H 6.609 0.01 . 23 4 4 SER CA C 61.716 0.1 . 24 4 4 SER HA H 4.149 0.01 . 25 4 4 SER CB C 61.268 0.1 . 26 4 4 SER HB2 H 3.934 0.01 . 27 4 4 SER HB3 H 3.886 0.01 . 28 5 5 ALA CA C 54.507 0.1 . 29 5 5 ALA HA H 4.245 0.01 . 30 5 5 ALA HB H 1.516 0.01 . 31 5 5 ALA CB C 18.182 0.1 . 32 6 6 LEU CA C 57.112 0.1 . 33 6 6 LEU HA H 4.196 0.01 . 34 6 6 LEU CB C 41.003 0.1 . 35 6 6 LEU HB2 H 1.595 0.01 . 36 6 6 LEU HB3 H 1.435 0.01 . 37 6 6 LEU HG H 1.588 0.01 . 38 6 6 LEU HD1 H 1.046 0.01 . 39 6 6 LEU HD2 H 0.939 0.01 . 40 7 7 ALA CA C 55.284 0.1 . 41 7 7 ALA HA H 3.501 0.01 . 42 7 7 ALA HB H 1.091 0.01 . 43 8 8 ASN CA C 56.364 0.1 . 44 8 8 ASN HA H 4.403 0.01 . 45 8 8 ASN HB2 H 2.866 0.01 . 46 8 8 ASN HB3 H 2.866 0.01 . 47 8 8 ASN HD21 H 7.678 0.01 . 48 8 8 ASN HD22 H 7.018 0.01 . 49 9 9 LYS CA C 59.99 0.1 . 50 9 9 LYS HA H 4.253 0.01 . 51 9 9 LYS CB C 32.289 0.1 . 52 9 9 LYS HB2 H 2.174 0.01 . 53 9 9 LYS HB3 H 2.078 0.01 . 54 9 9 LYS HG2 H 1.583 0.01 . 55 9 9 LYS HG3 H 1.521 0.01 . 56 9 9 LYS HD2 H 1.775 0.01 . 57 9 9 LYS HD3 H 1.739 0.01 . 58 9 9 LYS HE2 H 3.054 0.01 . 59 9 9 LYS HE3 H 3.054 0.01 . 60 9 9 LYS HZ H 7.672 0.01 . 61 10 10 CYS CA C 57.536 0.1 . 62 10 10 CYS HA H 4.093 0.01 . 63 10 10 CYS CB C 43.049 0.1 . 64 10 10 CYS HB2 H 3.197 0.01 . 65 10 10 CYS HB3 H 2.941 0.01 . 66 11 11 CYS CA C 55.847 0.1 . 67 11 11 CYS HA H 4.443 0.01 . 68 11 11 CYS CB C 39.443 0.1 . 69 11 11 CYS HB2 H 3.575 0.01 . 70 11 11 CYS HB3 H 2.572 0.01 . 71 12 12 HIS CA C 54.965 0.1 . 72 12 12 HIS HA H 4.592 0.01 . 73 12 12 HIS HB2 H 3.383 0.01 . 74 12 12 HIS HB3 H 3.219 0.01 . 75 12 12 HIS HD2 H 7.392 0.01 . 76 12 12 HIS HE1 H 8.650 0.01 . 77 13 13 VAL CA C 62.826 0.1 . 78 13 13 VAL HA H 4.420 0.01 . 79 13 13 VAL HB H 2.298 0.01 . 80 13 13 VAL HG1 H 1.070 0.01 . 81 13 13 VAL HG2 H 1.027 0.01 . 82 14 14 GLY CA C 43.534 0.1 . 83 14 14 GLY HA3 H 4.624 0.01 . 84 14 14 GLY HA2 H 4.280 0.01 . 85 15 15 CYS CA C 53.425 0.1 . 86 15 15 CYS HA H 5.182 0.01 . 87 15 15 CYS HB2 H 4.002 0.01 . 88 15 15 CYS HB3 H 2.608 0.01 . 89 16 16 THR CA C 60.128 0.1 . 90 16 16 THR HA H 4.948 0.01 . 91 16 16 THR CB C 70.587 0.1 . 92 16 16 THR HB H 4.655 0.01 . 93 16 16 THR HG2 H 1.300 0.01 . 94 17 17 LYS CA C 61.127 0.1 . 95 17 17 LYS HA H 3.978 0.01 . 96 17 17 LYS HB2 H 2.192 0.01 . 97 17 17 LYS HB3 H 1.791 0.01 . 98 17 17 LYS HG2 H 1.656 0.01 . 99 17 17 LYS HG3 H 1.179 0.01 . 100 17 17 LYS HD2 H 0.885 0.01 . 101 17 17 LYS HD3 H 0.885 0.01 . 102 17 17 LYS HE2 H 2.828 0.01 . 103 17 17 LYS HE3 H 2.828 0.01 . 104 18 18 ARG CA C 59.056 0.1 . 105 18 18 ARG HA H 3.857 0.01 . 106 18 18 ARG HB2 H 1.836 0.01 . 107 18 18 ARG HB3 H 1.569 0.01 . 108 18 18 ARG HG3 H 1.687 0.01 . 109 18 18 ARG HG2 H 1.687 0.01 . 110 18 18 ARG CD C 42.823 0.1 . 111 18 18 ARG HD2 H 3.059 0.01 . 112 18 18 ARG HD3 H 3.012 0.01 . 113 18 18 ARG HE H 7.573 0.01 . 114 19 19 SER HA H 4.155 0.01 . 115 19 19 SER CB C 62.362 0.1 . 116 19 19 SER HB2 H 4.073 0.01 . 117 19 19 SER HB3 H 3.972 0.01 . 118 20 20 LEU CA C 57.112 0.1 . 119 20 20 LEU HA H 4.462 0.01 . 120 20 20 LEU CB C 42.014 0.1 . 121 20 20 LEU HB2 H 2.008 0.01 . 122 20 20 LEU HB3 H 1.750 0.01 . 123 20 20 LEU HG H 1.903 0.01 . 124 20 20 LEU HD1 H 0.964 0.01 . 125 20 20 LEU HD2 H 0.839 0.01 . 126 21 21 ALA CA C 53.861 0.1 . 127 21 21 ALA HA H 4.329 0.01 . 128 21 21 ALA HB H 1.469 0.01 . 129 21 21 ALA CB C 17.394 0.1 . 130 22 22 ARG CA C 57.401 0.1 . 131 22 22 ARG HA H 4.067 0.01 . 132 22 22 ARG HB2 H 1.589 0.01 . 133 22 22 ARG HB3 H 1.589 0.01 . 134 22 22 ARG HG2 H 1.707 0.01 . 135 22 22 ARG HG3 H 1.472 0.01 . 136 22 22 ARG HD2 H 3.078 0.01 . 137 22 22 ARG HD3 H 3.007 0.01 . 138 22 22 ARG HE H 7.151 0.01 . 139 23 23 PHE CA C 54.98 0.1 . 140 23 23 PHE HA H 4.585 0.01 . 141 23 23 PHE CB C 38.561 0.1 . 142 23 23 PHE HB2 H 3.427 0.01 . 143 23 23 PHE HB3 H 2.860 0.01 . 144 23 23 PHE HD1 H 7.507 0.01 . 145 23 23 PHE HD2 H 7.507 0.01 . 146 23 23 PHE HE1 H 7.481 0.01 . 147 23 23 PHE HE2 H 7.481 0.01 . 148 24 24 CYS CA C 54.362 0.1 . 149 24 24 CYS HA H 4.675 0.01 . 150 24 24 CYS HB2 H 3.214 0.01 . stop_ save_