data_26037
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
RWS21 structure in LPS
;
_BMRB_accession_number 26037
_BMRB_flat_file_name bmr26037.str
_Entry_type original
_Submission_date 2016-04-18
_Accession_date 2016-05-06
_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 Datta Aritreyee . .
2 Bhunia Anirban . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 127
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2017-04-17 original BMRB .
stop_
loop_
_Related_BMRB_accession_number
_Relationship
26036 'KYE21 structure in LPS micelles'
26038 'WWWKYE21 structure in LPS'
stop_
_Original_release_date 2016-05-06
save_
#############################
# Citation for this entry #
#############################
save_citation_1
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
Tryptophan end-tagging for promoted lipopolysaccharide interactions and anti-inflammatory effects.
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 28303012
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Singh Shalini . .
2 Datta Aritreyee . .
3 Schmidtchen Artur . .
4 Bhunia Anirban . .
5 Malmsten Martin . .
stop_
_Journal_abbreviation 'Sci. Rep.'
_Journal_name_full 'Scientific reports'
_Journal_volume 7
_Journal_issue 1
_Journal_ISSN 2045-2322
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 212
_Page_last 212
_Year 2017
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name 'RWS21 in LPS micelles'
_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 entity
_Molecular_mass 2760.325
_Mol_thiol_state 'not present'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 21
_Mol_residue_sequence
;
RWSITTIHNLFRKLTHRLFR
R
;
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 1 ARG 2 2 TRP 3 3 SER 4 4 ILE 5 5 THR
6 6 THR 7 7 ILE 8 8 HIS 9 9 ASN 10 10 LEU
11 11 PHE 12 12 ARG 13 13 LYS 14 14 LEU 15 15 THR
16 16 HIS 17 17 ARG 18 18 LEU 19 19 PHE 20 20 ARG
21 21 ARG
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
$entity . . . . . .
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
$entity '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
$entity 1 mM 'natural abundance'
'sodium phosphate' 10 mM 'natural abundance'
DSS 1 mM 'natural abundance'
H2O 90 % 'natural abundance'
D2O 10 % [U-2H]
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 .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model 'Ascend TM'
_Field_strength 700
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_2D_1H-1H_COSY_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H COSY'
_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
'ionic strength' 0.01 . M
pH 4.5 . 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 H 1 'methyl protons' ppm 0 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 COSY'
'2D 1H-1H NOESY'
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 ARG HA H 4.003 0.002 1
2 2 2 TRP H H 8.775 0.003 1
3 2 2 TRP HA H 4.748 0.002 1
4 2 2 TRP HB2 H 3.280 0.003 2
5 2 2 TRP HB3 H 3.280 0.003 2
6 2 2 TRP HD1 H 7.270 0.004 1
7 2 2 TRP HE3 H 7.609 0.002 1
8 3 3 SER H H 8.154 0.002 1
9 3 3 SER HA H 4.348 0.002 1
10 3 3 SER HB2 H 1.974 0.003 2
11 3 3 SER HB3 H 1.974 0.003 2
12 4 4 ILE H H 8.190 0.002 1
13 4 4 ILE HA H 4.109 0.002 1
14 4 4 ILE HB H 1.842 0.001 1
15 4 4 ILE HG12 H 1.141 0.002 1
16 4 4 ILE HG13 H 1.449 0.002 1
17 4 4 ILE HG2 H 0.908 0.002 4
18 4 4 ILE HD1 H 0.825 0.002 4
19 5 5 THR H H 8.155 0.001 1
20 5 5 THR HA H 4.366 0.002 1
21 5 5 THR HB H 4.194 0.002 1
22 5 5 THR HG2 H 1.186 0.001 1
23 6 6 THR H H 8.090 0.001 1
24 6 6 THR HA H 4.300 0.002 1
25 6 6 THR HB H 4.170 0.002 1
26 6 6 THR HG2 H 1.154 0.001 1
27 7 7 ILE H H 8.089 0.002 1
28 7 7 ILE HA H 4.081 0.002 1
29 7 7 ILE HB H 1.814 0.001 1
30 7 7 ILE HG12 H 1.137 0.002 1
31 7 7 ILE HG13 H 1.401 0.002 1
32 7 7 ILE HG2 H 0.895 0.002 4
33 7 7 ILE HD1 H 0.838 0.002 4
34 8 8 HIS H H 8.581 0.001 1
35 8 8 HIS HA H 4.706 0.001 1
36 8 8 HIS HB2 H 3.235 0.001 1
37 8 8 HIS HB3 H 3.146 0.002 1
38 9 9 ASN H H 8.457 0.001 1
39 9 9 ASN HA H 4.636 0.003 1
40 9 9 ASN HB2 H 2.731 0.001 2
41 9 9 ASN HB3 H 2.731 0.001 2
42 9 9 ASN HD21 H 6.926 0.002 1
43 9 9 ASN HD22 H 7.609 0.002 1
44 10 10 LEU H H 8.229 0.002 1
45 10 10 LEU HA H 4.243 0.003 1
46 10 10 LEU HB2 H 1.517 0.002 2
47 10 10 LEU HB3 H 1.517 0.002 2
48 10 10 LEU HG H 1.460 0.003 1
49 10 10 LEU HD1 H 0.861 0.001 2
50 10 10 LEU HD2 H 0.861 0.001 2
51 11 11 PHE H H 8.198 0.002 1
52 11 11 PHE HA H 4.584 0.002 1
53 11 11 PHE HB2 H 3.144 0.002 1
54 11 11 PHE HB3 H 3.038 0.002 1
55 11 11 PHE HD1 H 7.241 0.002 3
56 11 11 PHE HD2 H 7.241 0.002 3
57 11 11 PHE HE1 H 3.144 0.001 3
58 11 11 PHE HE2 H 3.144 0.001 3
59 12 12 ARG H H 8.066 0.003 1
60 12 12 ARG HA H 4.250 0.011 1
61 12 12 ARG HB2 H 1.776 0.005 1
62 12 12 ARG HB3 H 1.706 0.002 1
63 12 12 ARG HG2 H 1.557 0.003 2
64 12 12 ARG HG3 H 1.557 0.003 2
65 12 12 ARG HD2 H 3.145 0.003 2
66 12 12 ARG HD3 H 3.145 0.003 2
67 13 13 LYS H H 8.284 0.002 1
68 13 13 LYS HA H 4.336 0.004 1
69 13 13 LYS HB2 H 1.803 0.001 1
70 13 13 LYS HB3 H 1.737 0.001 1
71 13 13 LYS HG2 H 1.455 0.003 2
72 13 13 LYS HG3 H 1.455 0.003 2
73 13 13 LYS HD2 H 1.627 0.004 2
74 13 13 LYS HD3 H 1.627 0.004 2
75 14 14 LEU H H 8.345 0.002 1
76 14 14 LEU HA H 4.404 0.003 1
77 14 14 LEU HB2 H 1.542 0.002 2
78 14 14 LEU HB3 H 1.542 0.002 2
79 14 14 LEU HG H 1.482 0.003 1
80 14 14 LEU HD1 H 0.833 0.001 2
81 14 14 LEU HD2 H 0.833 0.001 2
82 15 15 THR H H 8.124 0.001 1
83 15 15 THR HA H 4.298 0.002 1
84 15 15 THR HB H 4.151 0.002 1
85 15 15 THR HG2 H 1.151 0.001 1
86 16 16 HIS H H 8.500 0.003 1
87 16 16 HIS HA H 4.720 0.001 1
88 16 16 HIS HB2 H 3.271 0.001 1
89 16 16 HIS HB3 H 3.146 0.002 1
90 17 17 ARG H H 8.455 0.003 1
91 17 17 ARG HA H 4.266 0.002 1
92 17 17 ARG HB2 H 1.721 0.003 2
93 17 17 ARG HB3 H 1.721 0.003 2
94 17 17 ARG HG2 H 1.550 0.003 2
95 17 17 ARG HG3 H 1.550 0.003 2
96 17 17 ARG HD2 H 3.146 0.003 2
97 17 17 ARG HD3 H 3.146 0.003 2
98 18 18 LEU H H 8.347 0.002 1
99 18 18 LEU HA H 4.338 0.003 1
100 18 18 LEU HB2 H 1.535 0.002 2
101 18 18 LEU HB3 H 1.535 0.002 2
102 18 18 LEU HG H 1.451 0.003 1
103 18 18 LEU HD1 H 0.850 0.001 2
104 18 18 LEU HD2 H 0.850 0.001 2
105 19 19 PHE H H 8.315 0.003 1
106 19 19 PHE HA H 4.625 0.004 1
107 19 19 PHE HB2 H 3.101 0.002 1
108 19 19 PHE HB3 H 3.012 0.002 1
109 19 19 PHE HD1 H 7.234 0.002 3
110 19 19 PHE HD2 H 7.234 0.002 3
111 19 19 PHE HE1 H 7.320 0.002 3
112 19 19 PHE HE2 H 7.320 0.002 3
113 20 20 ARG H H 8.234 0.003 1
114 20 20 ARG HA H 4.300 0.002 1
115 20 20 ARG HB2 H 1.820 0.003 1
116 20 20 ARG HB3 H 1.710 0.002 1
117 20 20 ARG HG2 H 1.570 0.003 2
118 20 20 ARG HG3 H 1.570 0.003 2
119 20 20 ARG HD2 H 3.173 0.003 2
120 20 20 ARG HD3 H 3.173 0.003 2
121 21 21 ARG HA H 4.120 0.002 1
122 21 21 ARG HB2 H 1.842 0.003 1
123 21 21 ARG HB3 H 1.724 0.002 1
124 21 21 ARG HG2 H 1.618 0.003 2
125 21 21 ARG HG3 H 1.618 0.003 2
126 21 21 ARG HD2 H 3.223 0.003 2
127 21 21 ARG HD3 H 3.223 0.003 2
stop_
loop_
_Atom_shift_assign_ID_ambiguity
17,18
32,33
stop_
save_