data_18940
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Structure of the S2 neuropeptide from the starfish Asterias rubens.
;
_BMRB_accession_number 18940
_BMRB_flat_file_name bmr18940.str
_Entry_type original
_Submission_date 2013-01-06
_Accession_date 2013-01-06
_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 Jones Christopher . .
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loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 67
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2014-04-22 original author .
stop_
_Original_release_date 2014-04-22
save_
#############################
# Citation for this entry #
#############################
save_citations
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'Structural analysis of the starfish SALMFamide neuropeptides S1 and S2: the N-terminal region of S2 facilitates self-association.'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 24200677
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Otara Claire B. .
2 Jones Christopher E. .
3 Younan Nadine D. .
4 Viles John H. .
5 Elphick Maurice R. .
stop_
_Journal_abbreviation 'Biochim. Biophys. Acta'
_Journal_name_full 'Biochimica et biophysica acta'
_Journal_volume 1844
_Journal_issue 2
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 358
_Page_last 365
_Year 2014
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name S2
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
S2 $S2
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_S2
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common S2
_Molecular_mass 1276.365
_Mol_thiol_state 'not present'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 12
_Mol_residue_sequence SGPYSFNSGLTF
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 1 SER 2 2 GLY 3 3 PRO 4 4 TYR 5 5 SER
6 6 PHE 7 7 ASN 8 8 SER 9 9 GLY 10 10 LEU
11 11 THR 12 12 PHE
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date .
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$S2 'European starfish' 7604 Eukaryota Metazoa Asterias rubens
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
$S2 'chemical synthesis' . . . . .
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
$S2 2 mM 'natural abundance'
H2O 90 % 'natural abundance'
D2O 10 % 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_CYANA
_Saveframe_category software
_Name CYANA
_Version 2.1
loop_
_Vendor
_Address
_Electronic_address
'Guntert, Mumenthaler and Wuthrich' . .
stop_
loop_
_Task
'structure solution'
stop_
_Details .
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save_XEASY
_Saveframe_category software
_Name XEASY
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Bartels et al.' . .
stop_
loop_
_Task
'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 .
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_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH 5.6 . pH
pressure 1 . atm
temperature 303 . 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
water H 1 protons ppm 4.7 internal direct . . . 1
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-1H TOCSY'
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 S2
_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 SER HA H 4.192 0.020 1
2 1 1 SER HB2 H 4.007 0.020 2
3 1 1 SER HB3 H 3.976 0.020 2
4 2 2 GLY H H 8.542 0.020 1
5 2 2 GLY HA2 H 4.145 0.020 2
6 2 2 GLY HA3 H 4.145 0.020 2
7 3 3 PRO HA H 4.351 0.020 1
8 3 3 PRO HB2 H 1.931 0.020 2
9 3 3 PRO HB3 H 2.146 0.020 2
10 3 3 PRO HG2 H 1.784 0.020 2
11 3 3 PRO HG3 H 1.716 0.020 2
12 3 3 PRO HD2 H 3.556 0.020 2
13 3 3 PRO HD3 H 3.556 0.020 2
14 4 4 TYR H H 8.151 0.020 1
15 4 4 TYR HA H 4.554 0.020 1
16 4 4 TYR HB2 H 2.903 0.020 2
17 4 4 TYR HB3 H 2.974 0.020 2
18 4 4 TYR HD1 H 7.079 0.020 1
19 4 4 TYR HD2 H 7.079 0.020 1
20 4 4 TYR HE1 H 6.808 0.020 1
21 4 4 TYR HE2 H 6.808 0.020 1
22 5 5 SER H H 7.952 0.020 1
23 5 5 SER HA H 4.363 0.020 1
24 5 5 SER HB2 H 3.718 0.020 2
25 5 5 SER HB3 H 3.718 0.020 2
26 6 6 PHE H H 8.100 0.020 1
27 6 6 PHE HA H 4.567 0.020 1
28 6 6 PHE HB2 H 3.096 0.020 2
29 6 6 PHE HB3 H 3.035 0.020 2
30 6 6 PHE HD1 H 7.245 0.020 1
31 6 6 PHE HD2 H 7.245 0.020 1
32 6 6 PHE HE1 H 7.342 0.020 1
33 6 6 PHE HE2 H 7.342 0.020 1
34 6 6 PHE HZ H 7.284 0.020 1
35 7 7 ASN H H 8.266 0.020 1
36 7 7 ASN HA H 4.661 0.020 1
37 7 7 ASN HB2 H 2.772 0.020 2
38 7 7 ASN HB3 H 2.667 0.020 2
39 7 7 ASN HD21 H 6.828 0.020 2
40 7 7 ASN HD22 H 7.502 0.020 2
41 8 8 SER H H 8.190 0.020 1
42 8 8 SER HA H 4.332 0.020 1
43 8 8 SER HB2 H 3.898 0.020 2
44 8 8 SER HB3 H 3.855 0.020 2
45 9 9 GLY H H 8.330 0.020 1
46 9 9 GLY HA2 H 3.931 0.020 2
47 9 9 GLY HA3 H 3.931 0.020 2
48 10 10 LEU H H 7.921 0.020 1
49 10 10 LEU HA H 4.350 0.020 1
50 10 10 LEU HB2 H 1.575 0.020 2
51 10 10 LEU HB3 H 1.534 0.020 2
52 10 10 LEU HG H 1.490 0.020 1
53 10 10 LEU HD1 H 0.887 0.020 2
54 10 10 LEU HD2 H 0.837 0.020 2
55 11 11 THR H H 7.963 0.020 1
56 11 11 THR HA H 4.254 0.020 1
57 11 11 THR HB H 4.098 0.020 1
58 11 11 THR HG2 H 1.086 0.020 1
59 12 12 PHE H H 8.094 0.020 1
60 12 12 PHE HA H 4.599 0.020 1
61 12 12 PHE HB2 H 3.145 0.020 2
62 12 12 PHE HB3 H 2.977 0.020 2
63 12 12 PHE HD1 H 7.247 0.020 1
64 12 12 PHE HD2 H 7.247 0.020 1
65 12 12 PHE HE1 H 7.331 0.020 1
66 12 12 PHE HE2 H 7.331 0.020 1
67 12 12 PHE HZ H 7.284 0.020 1
stop_
save_