data_25522 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of Neuromedin C in 40% TFE ; _BMRB_accession_number 25522 _BMRB_flat_file_name bmr25522.str _Entry_type original _Submission_date 2015-03-05 _Accession_date 2015-03-05 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'This entry describes the solution structure of Neuromedin C in presence of 40% TFE' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Adrover Miquel . . 2 Sanchis Pilar . . 3 Vilanova Bartolome . . 4 Pauwels Kris . . 5 Martorell Gabriel . . 6 Perez 'Juan Jesus' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 56 "13C chemical shifts" 33 "15N chemical shifts" 11 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-10-12 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25519 'Neuromedin C in aqueous solutions' 25520 'Neuromedin C in 10% TFE' 25521 'Neuromedin C in 25% TFE' 25523 'Neuromedin C in 60% TFE' 25524 'Neuromedin C in 90% TFE' 25525 'Neuromedin C in presence of SDS micelles' stop_ _Original_release_date 2015-10-12 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Conformational ensembles of neuromedin C reveal a progressive coil-helix transition within a binding-induced folding mechanism ; _Citation_status published _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 Adrover Miquel . . 2 Sanchis Pilar . . 3 Vilanova Bartolome . . 4 Pauwels Kris . . 5 Martorell Gabriel . . 6 Perez J. . . stop_ _Journal_abbreviation 'RSC ADV' _Journal_volume 5 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 83074 _Page_last 83088 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Neuromedin C in 40% TFE' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity 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 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Neuromedin_C _Molecular_mass 1123.295 _Mol_thiol_state 'not present' loop_ _Biological_function 'Elicits gastrin release and regulates gastric acid secretion and enteric motor function.' 'Mediates on neurotransmission and neuromodulation.' 'Plays a central role in regulation of the neuroendocrine and autonomic systems' 'Regulate growth and/or differentiation of different human tumors.' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 11 _Mol_residue_sequence ; GNHWAVGHLMX ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ASN 3 HIS 4 TRP 5 ALA 6 VAL 7 GLY 8 HIS 9 LEU 10 MET 11 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'AMINO GROUP' _BMRB_code NH2 _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _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 . ? HN1 HN1 H . 0 . ? HN2 HN2 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 HN1 ? ? SING N HN2 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 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 _Details $entity 'obtained from a vendor' . . . . . 'Neuromedin C was purchased from Holzel Diagnostika Handels GmbH' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'The sample was prepared in 10mM acetate buffer at pH 4.0 in presence of 40% TFE' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 5.0 mM 'natural abundance' 'sodium acetate' 10 mM 'natural abundance' DSS 1.6 mM 'natural abundance' TFE 40 % '[U-99% 2H]' D2O 10 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'geometry optimization' refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'Bruker Avance III spectrometer operating at 14.1T (600MHz) and equipped with a 5-mm 13C, 15N, 1H triple resonance cryoprobe.' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.01 . M pH 4.0 . pH pressure 1 . atm temperature 273 . 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 carbons' ppm 0 internal direct . . . 1.0 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.0 water N 15 protons ppm 0 internal 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_ _Software_label $XEASY stop_ loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-13C HSQC aromatic' 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 entity _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 GLY HA2 H 3.853 0.010 2 2 1 1 GLY HA3 H 3.853 0.010 2 3 1 1 GLY CA C 44.215 0.100 1 4 2 2 ASN HA H 4.809 0.011 1 5 2 2 ASN HB2 H 2.728 0.003 2 6 2 2 ASN HB3 H 2.728 0.003 2 7 2 2 ASN HD21 H 7.509 0.001 2 8 2 2 ASN HD22 H 6.774 0.001 2 9 2 2 ASN CB C 39.763 0.100 1 10 2 2 ASN ND2 N 111.629 0.100 1 11 3 3 HIS H H 8.536 0.011 1 12 3 3 HIS HA H 4.555 0.029 1 13 3 3 HIS HB2 H 3.145 0.003 2 14 3 3 HIS HB3 H 3.145 0.003 2 15 3 3 HIS HD2 H 7.051 0.002 1 16 3 3 HIS HE1 H 8.088 0.011 1 17 3 3 HIS CA C 57.812 0.100 1 18 3 3 HIS CB C 30.234 0.100 1 19 3 3 HIS CD2 C 120.450 0.100 1 20 3 3 HIS CE1 C 138.009 0.100 1 21 3 3 HIS N N 119.993 0.100 1 22 4 4 TRP H H 8.051 0.014 1 23 4 4 TRP HA H 4.567 0.014 1 24 4 4 TRP HB2 H 3.330 0.006 2 25 4 4 TRP HB3 H 3.330 0.006 2 26 4 4 TRP HD1 H 7.237 0.012 1 27 4 4 TRP HE1 H 9.974 0.004 1 28 4 4 TRP HE3 H 7.563 0.012 1 29 4 4 TRP HZ2 H 7.450 0.005 1 30 4 4 TRP HZ3 H 7.139 0.013 1 31 4 4 TRP HH2 H 7.221 0.014 1 32 4 4 TRP CA C 59.350 0.100 1 33 4 4 TRP CB C 30.085 0.100 1 34 4 4 TRP CD1 C 127.852 0.100 1 35 4 4 TRP CE3 C 121.507 0.100 1 36 4 4 TRP CZ2 C 115.392 0.100 1 37 4 4 TRP CZ3 C 122.840 0.100 1 38 4 4 TRP CH2 C 125.507 0.100 1 39 4 4 TRP N N 121.459 0.100 1 40 4 4 TRP NE1 N 128.468 0.100 1 41 5 5 ALA H H 8.203 0.012 1 42 5 5 ALA HA H 4.217 0.004 1 43 5 5 ALA HB H 1.365 0.004 1 44 5 5 ALA CA C 54.560 0.100 1 45 5 5 ALA CB C 19.436 0.100 1 46 5 5 ALA N N 124.148 0.100 1 47 6 6 VAL H H 7.745 0.014 1 48 6 6 VAL HA H 3.895 0.008 1 49 6 6 VAL HB H 2.091 0.014 1 50 6 6 VAL HG1 H 1.001 0.006 1 51 6 6 VAL HG2 H 0.962 0.009 1 52 6 6 VAL CA C 65.163 0.100 1 53 6 6 VAL CB C 33.026 0.100 1 54 6 6 VAL CG1 C 21.703 0.100 1 55 6 6 VAL CG2 C 21.502 0.100 1 56 6 6 VAL N N 117.521 0.100 1 57 7 7 GLY H H 8.205 0.013 1 58 7 7 GLY HA2 H 3.878 0.009 2 59 7 7 GLY HA3 H 3.878 0.009 2 60 7 7 GLY CA C 46.727 0.100 1 61 7 7 GLY N N 108.804 0.100 1 62 8 8 HIS H H 8.010 0.012 1 63 8 8 HIS HA H 4.572 0.004 1 64 8 8 HIS HB2 H 3.219 0.013 2 65 8 8 HIS HB3 H 3.044 0.006 2 66 8 8 HIS HD2 H 7.159 0.012 1 67 8 8 HIS HE1 H 8.125 0.011 1 68 8 8 HIS CA C 57.812 0.100 1 69 8 8 HIS CB C 29.815 0.106 1 70 8 8 HIS CD2 C 120.771 0.100 1 71 8 8 HIS CE1 C 137.258 0.100 1 72 8 8 HIS N N 117.250 0.100 1 73 9 9 LEU H H 8.099 0.012 1 74 9 9 LEU HA H 4.317 0.005 1 75 9 9 LEU HB2 H 1.766 0.011 2 76 9 9 LEU HB3 H 1.632 0.012 2 77 9 9 LEU HG H 1.638 0.012 1 78 9 9 LEU HD1 H 0.936 0.014 1 79 9 9 LEU HD2 H 0.899 0.012 1 80 9 9 LEU CA C 56.899 0.100 1 81 9 9 LEU CB C 43.239 0.100 1 82 9 9 LEU CG C 27.781 0.100 1 83 9 9 LEU CD1 C 25.244 0.100 1 84 9 9 LEU CD2 C 23.621 0.100 1 85 9 9 LEU N N 121.323 0.100 1 86 10 10 MET H H 8.046 0.011 1 87 10 10 MET HA H 4.462 0.012 1 88 10 10 MET HB2 H 2.157 0.011 2 89 10 10 MET HB3 H 2.055 0.013 2 90 10 10 MET HG2 H 2.637 0.014 2 91 10 10 MET HG3 H 2.525 0.013 2 92 10 10 MET HE H 2.075 0.008 1 93 10 10 MET CA C 56.247 0.100 1 94 10 10 MET CB C 33.768 0.100 1 95 10 10 MET CG C 32.974 0.104 1 96 10 10 MET CE C 17.182 0.100 1 97 10 10 MET N N 118.635 0.100 1 98 11 11 NH2 HN1 H 7.270 0.011 2 99 11 11 NH2 HN2 H 6.980 0.011 2 100 11 11 NH2 N N 105.898 0.108 1 stop_ save_