data_20116
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Substance P in DMPC:CHAPS q=0.25 bicelles
;
_BMRB_accession_number 20116
_BMRB_flat_file_name bmr20116.str
_Entry_type new
_Submission_date 2009-12-31
_Accession_date 2009-12-31
_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 Gayen Anindita . .
2 Mukhopadhyay Chaitali . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
structure_coordinate_set 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 82
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2011-03-17 update BMRB 'PDBj annotated the coordinate file'
2011-02-03 update BMRB 'update entry citation'
2010-10-27 original author 'original release'
stop_
loop_
_Related_BMRB_accession_number
_Relationship
20115 'Substance P 40 structures in water pH 5.5 298 K'
20117 'Substance P in isotropic q=0.25 DMPC/CHAPS/GM1 bicelles'
16660 'SUBSTANCE P IN WATER COMPLEXED WITH NK1R'
stop_
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'NMR evidence of GM1-induced conformational change of Substance P using isotropic bicelles.'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 20937248
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Gayen Anindita . .
2 Goswami 'Sudipto Kishore' . .
3 Mukhopadhyay Chaitali . .
stop_
_Journal_abbreviation 'Biochim. Biophys. Acta'
_Journal_name_full 'Biochimica et biophysica acta'
_Journal_volume 1808
_Journal_issue 1
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 127
_Page_last 139
_Year 2011
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name 'Substance P in DMPC/CHAPS bicelles'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'Substance P' $Substance_P
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state ?
_System_paramagnetic no
_System_thiol_state .
loop_
_Magnetic_equivalence_ID
_Magnetically_equivalent_system_component
no 'Substance P'
stop_
loop_
_Biological_function
neuromodulator
'interacts with NK1R'
stop_
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_Substance_P
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common Substance_P
_Molecular_mass .
_Mol_thiol_state 'not present'
loop_
_Biological_function
neuromodulator
stop_
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 11
_Mol_residue_sequence RPKPQQFFGLM
loop_
_Residue_seq_code
_Residue_label
1 ARG 2 PRO 3 LYS 4 PRO 5 GLN
6 GLN 7 PHE 8 PHE 9 GLY 10 LEU
11 MET
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
$Substance_P 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
$Substance_P 'recombinant technology' . . . . .
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_Substance_P_in_bicelle
_Saveframe_category sample
_Sample_type bicelle
_Details 'substance p in DMPC/CHAPS q=0.25 bicelles pH 5.5 298 K'
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$Substance_P 3.7 mM 'natural abundance'
'DMPC/CHAPS bicelles' 92.5 mM 'natural abundance'
H2O . mM 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_X-PLOR_NIH
_Saveframe_category software
_Name X-PLOR_NIH
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Charles Schwieters' . .
stop_
loop_
_Task
'structure solution'
refinement
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model DRX
_Field_strength 500
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_2D_1H-1H_TOCSY_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H TOCSY'
_Sample_label $Substance_P_in_bicelle
save_
save_2D_1H-1H_NOESY_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H NOESY'
_Sample_label $Substance_P_in_bicelle
save_
save_2D_DQF-COSY_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D DQF-COSY'
_Sample_label $Substance_P_in_bicelle
save_
#######################
# Sample conditions #
#######################
save_bicellar_solution
_Saveframe_category sample_conditions
_Details 'DMPC/CHAPS bicelles'
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
temperature 298 . K
pH 5.5 . pH
pressure 1 . atm
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chem_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 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
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Software_label
$X-PLOR_NIH
stop_
loop_
_Experiment_label
'2D 1H-1H TOCSY'
'2D DQF-COSY'
stop_
loop_
_Sample_label
$Substance_P_in_bicelle
stop_
_Sample_conditions_label $bicellar_solution
_Chem_shift_reference_set_label $chem_shift_reference_1
_Mol_system_component_name 'Substance P'
_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 ARG HA H 4.071 . 1
2 1 1 ARG HB2 H 1.669 . 2
3 1 1 ARG HB3 H 1.695 . 2
4 1 1 ARG HD2 H 3.199 . 1
5 1 1 ARG HD3 H 3.199 . 1
6 1 1 ARG HG2 H 1.286 . 2
7 1 1 ARG HG3 H 1.286 . 2
8 2 2 PRO HA H 4.444 . 1
9 2 2 PRO HB2 H 1.982 . 2
10 2 2 PRO HB3 H 2.277 . 2
11 2 2 PRO HD2 H 3.549 . 2
12 2 2 PRO HD3 H 3.754 . 2
13 2 2 PRO HG2 H 1.823 . 2
14 2 2 PRO HG3 H 1.850 . 2
15 3 3 LYS H H 8.463 . 1
16 3 3 LYS HA H 4.515 . 1
17 3 3 LYS HB2 H 1.833 . 1
18 3 3 LYS HB3 H 1.833 . 1
19 3 3 LYS HD2 H 1.669 . 1
20 3 3 LYS HD3 H 1.669 . 1
21 3 3 LYS HE2 H 2.964 . 1
22 3 3 LYS HE3 H 2.964 . 1
23 3 3 LYS HG2 H 1.444 . 1
24 3 3 LYS HG3 H 1.444 . 1
25 4 4 PRO HA H 4.372 . 1
26 4 4 PRO HB2 H 1.971 . 2
27 4 4 PRO HB3 H 2.279 . 2
28 4 4 PRO HD2 H 3.602 . 2
29 4 4 PRO HD3 H 3.811 . 2
30 4 4 PRO HG2 H 1.879 . 2
31 4 4 PRO HG3 H 2.286 . 2
32 5 5 GLN H H 8.441 . 1
33 5 5 GLN HA H 4.180 . 1
34 5 5 GLN HB2 H 1.921 . 1
35 5 5 GLN HB3 H 1.921 . 1
36 5 5 GLN HE21 H 6.85 . 2
37 5 5 GLN HE22 H 7.494 . 2
38 5 5 GLN HG2 H 2.272 . 1
39 5 5 GLN HG3 H 2.272 . 1
40 6 6 GLN H H 8.256 . 1
41 6 6 GLN HA H 4.206 . 1
42 6 6 GLN HB2 H 1.834 . 1
43 6 6 GLN HB3 H 1.834 . 1
44 6 6 GLN HE21 H 6.827 . 2
45 6 6 GLN HE22 H 7.422 . 2
46 6 6 GLN HG2 H 2.117 . 1
47 6 6 GLN HG3 H 2.117 . 1
48 7 7 PHE H H 8.217 . 1
49 7 7 PHE HA H 4.543 . 1
50 7 7 PHE HB2 H 2.889 . 2
51 7 7 PHE HB3 H 3.008 . 2
52 7 7 PHE HD1 H 7.141 . 1
53 7 7 PHE HD2 H 7.141 . 1
54 7 7 PHE HE1 H 7.272 . 1
55 7 7 PHE HE2 H 7.272 . 1
56 7 7 PHE HZ H 7.256 . 1
57 8 8 PHE H H 8.216 . 1
58 8 8 PHE HA H 4.564 . 1
59 8 8 PHE HB2 H 2.889 . 2
60 8 8 PHE HB3 H 3.004 . 2
61 8 8 PHE HD1 H 7.224 . 1
62 8 8 PHE HD2 H 7.224 . 1
63 8 8 PHE HE1 H 7.312 . 1
64 8 8 PHE HE2 H 7.312 . 1
65 8 8 PHE HZ H 7.30 . 1
66 9 9 GLY H H 7.883 . 1
67 9 9 GLY HA2 H 3.788 . 1
68 9 9 GLY HA3 H 3.788 . 1
69 10 10 LEU H H 8.081 . 1
70 10 10 LEU HA H 4.320 . 1
71 10 10 LEU HB2 H 1.607 . 1
72 10 10 LEU HB3 H 1.607 . 1
73 10 10 LEU HD1 H 0.838 . 1
74 10 10 LEU HD2 H 0.914 . 1
75 10 10 LEU HG H 1.607 . 1
76 11 11 MET H H 8.259 . 1
77 11 11 MET HA H 4.418 . 1
78 11 11 MET HB2 H 2.018 . 2
79 11 11 MET HB3 H 2.124 . 2
80 11 11 MET HE H 7.073 . 1
81 11 11 MET HG2 H 2.473 . 2
82 11 11 MET HG3 H 2.580 . 2
stop_
save_
save_constraint_statistics
_Saveframe_category constraint_statistics
_Text_data_format .
_Text_data .
_NOE_interproton_distance_evaluation .
_NOE_pseudoatom_corrections .
_Details .
save_