data_18350
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
cathelicidin-PY
;
_BMRB_accession_number 18350
_BMRB_flat_file_name bmr18350.str
_Entry_type original
_Submission_date 2012-03-27
_Accession_date 2012-03-27
_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 Yang Juanjuan . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 148
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2019-08-29 update BMRB 'update entry citation'
2013-03-25 original author 'original release'
stop_
_Original_release_date 2012-04-12
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
Structure and function of a potent lipopolysaccharide-binding antimicrobial and anti-inflammatory peptide
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 23594231
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Wei Lin . .
2 Yang Juanjuan . .
3 He Xiaoqin . .
4 Mo Guoxiang . .
5 Hong Jing . .
6 Yan Xiuwen . .
7 Lin Donghai . .
8 Lai Ren . .
stop_
_Journal_abbreviation 'J. Med. Chem.'
_Journal_name_full 'Journal of medicinal chemistry'
_Journal_volume 56
_Journal_issue 9
_Journal_ISSN 1520-4804
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 3546
_Page_last 3556
_Year 2013
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name cathelicidin-PY
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
cathelicidin-PY $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 3434.221
_Mol_thiol_state 'all disulfide bound'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 29
_Mol_residue_sequence
;
RKCNFLCKLKEKLRTVITSH
IDKVLRPQG
;
loop_
_Residue_seq_code
_Residue_label
1 ARG 2 LYS 3 CYS 4 ASN 5 PHE
6 LEU 7 CYS 8 LYS 9 LEU 10 LYS
11 GLU 12 LYS 13 LEU 14 ARG 15 THR
16 VAL 17 ILE 18 THR 19 SER 20 HIS
21 ILE 22 ASP 23 LYS 24 VAL 25 LEU
26 ARG 27 PRO 28 GLN 29 GLY
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 bullfrog 8400 Eukaryota Metazoa Rana catesbeiana
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 'recombinant technology' . Escherichia coli . pET-28(a)
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 . mM .
D2O 10 % [U-2H]
H2O 90 % 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_SPARKY
_Saveframe_category software
_Name SPARKY
_Version .
loop_
_Vendor
_Address
_Electronic_address
Goddard . .
stop_
loop_
_Task
'chemical shift assignment'
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
'ionic strength' 0.0001 . M
pH 6.2 . 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.0
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'
'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 cathelicidin-PY
_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 H H 7.818 0.004 1
2 1 1 ARG HA H 4.244 0.000 1
3 1 1 ARG HG2 H 1.034 0.000 2
4 2 2 LYS H H 8.521 0.007 1
5 2 2 LYS HA H 4.407 0.166 1
6 2 2 LYS HB2 H 2.188 0.117 2
7 2 2 LYS HB3 H 2.168 0.000 2
8 2 2 LYS HG2 H 2.321 0.819 2
9 3 3 CYS H H 8.777 0.001 1
10 3 3 CYS HA H 4.554 0.251 1
11 3 3 CYS HB2 H 3.955 0.000 2
12 3 3 CYS HB3 H 3.122 0.000 2
13 4 4 ASN H H 8.510 0.100 1
14 4 4 ASN HA H 4.753 0.002 1
15 4 4 ASN HB2 H 2.910 0.000 2
16 4 4 ASN HB3 H 2.788 0.000 2
17 5 5 PHE H H 8.325 0.001 1
18 5 5 PHE HA H 4.587 0.013 1
19 5 5 PHE HB2 H 3.489 0.001 2
20 5 5 PHE HB3 H 3.278 0.148 2
21 5 5 PHE HD1 H 7.192 0.000 3
22 5 5 PHE HE1 H 7.417 0.000 3
23 5 5 PHE HZ H 7.321 0.000 1
24 6 6 LEU H H 8.392 0.004 1
25 6 6 LEU HA H 4.174 0.136 1
26 6 6 LEU HB2 H 1.798 0.000 2
27 6 6 LEU HB3 H 1.798 0.000 2
28 6 6 LEU HD1 H 0.987 0.007 2
29 6 6 LEU HD2 H 1.062 0.013 2
30 7 7 CYS H H 8.312 0.002 1
31 7 7 CYS HA H 4.187 0.076 1
32 7 7 CYS HB2 H 3.514 0.181 2
33 7 7 CYS HB3 H 2.811 0.223 2
34 8 8 LYS H H 8.825 0.006 1
35 8 8 LYS HA H 4.222 0.097 1
36 8 8 LYS HB2 H 1.971 0.102 2
37 8 8 LYS HB3 H 1.687 0.000 2
38 8 8 LYS HG2 H 1.253 0.049 2
39 8 8 LYS HE2 H 3.465 0.436 2
40 9 9 LEU H H 8.446 0.007 1
41 9 9 LEU HA H 4.168 0.000 1
42 9 9 LEU HB2 H 1.895 0.006 2
43 9 9 LEU HB3 H 1.671 0.000 2
44 9 9 LEU HG H 1.058 0.000 1
45 9 9 LEU HD1 H 0.969 0.000 2
46 9 9 LEU HD2 H 0.965 0.000 2
47 10 10 LYS H H 7.128 0.001 1
48 10 10 LYS HA H 4.605 0.006 1
49 10 10 LYS HB2 H 1.877 0.010 2
50 10 10 LYS HB3 H 1.886 0.000 2
51 10 10 LYS HG2 H 1.344 0.004 2
52 10 10 LYS HE2 H 3.879 0.009 2
53 11 11 GLU H H 8.326 0.004 1
54 11 11 GLU HA H 4.021 0.070 1
55 11 11 GLU HB2 H 2.052 0.027 2
56 11 11 GLU HB3 H 1.643 0.348 2
57 11 11 GLU HG2 H 2.319 0.036 2
58 11 11 GLU HG3 H 2.120 0.132 2
59 12 12 LYS H H 7.321 0.005 1
60 12 12 LYS HA H 4.163 0.159 1
61 12 12 LYS HB2 H 1.837 0.017 2
62 12 12 LYS HB3 H 1.717 0.016 2
63 12 12 LYS HG2 H 2.240 0.738 2
64 12 12 LYS HD2 H 1.571 0.007 2
65 12 12 LYS HE2 H 3.120 0.009 2
66 13 13 LEU H H 7.641 0.001 1
67 13 13 LEU HA H 4.189 0.039 1
68 13 13 LEU HB2 H 1.858 0.128 2
69 13 13 LEU HB3 H 1.801 0.156 2
70 13 13 LEU HG H 1.459 0.113 1
71 13 13 LEU HD1 H 0.974 0.000 2
72 13 13 LEU HD2 H 0.972 0.000 2
73 14 14 ARG H H 7.713 0.049 1
74 14 14 ARG HA H 4.246 0.002 1
75 14 14 ARG HB2 H 2.066 0.000 2
76 14 14 ARG HB3 H 2.066 0.000 2
77 14 14 ARG HG2 H 1.711 0.000 2
78 14 14 ARG HD2 H 3.694 0.000 2
79 15 15 THR H H 8.441 0.005 1
80 15 15 THR HA H 4.201 0.000 1
81 15 15 THR HB H 3.783 0.019 1
82 15 15 THR HG2 H 1.356 0.000 1
83 16 16 VAL H H 7.748 0.001 1
84 16 16 VAL HA H 4.223 0.027 1
85 16 16 VAL HB H 2.248 0.086 1
86 16 16 VAL HG1 H 0.952 0.003 2
87 16 16 VAL HG2 H 0.973 0.000 2
88 17 17 ILE H H 8.508 0.001 1
89 17 17 ILE HA H 4.112 0.012 1
90 17 17 ILE HB H 1.928 0.000 1
91 17 17 ILE HG12 H 1.246 0.298 2
92 17 17 ILE HG2 H 1.625 0.000 1
93 17 17 ILE HD1 H 1.056 0.007 1
94 18 18 THR H H 8.411 0.003 1
95 18 18 THR HA H 4.436 0.000 1
96 18 18 THR HB H 4.090 0.012 1
97 18 18 THR HG2 H 1.461 0.002 1
98 19 19 SER H H 8.609 0.001 1
99 19 19 SER HA H 4.384 0.061 1
100 19 19 SER HB2 H 3.988 0.158 2
101 19 19 SER HB3 H 3.716 0.004 2
102 20 20 HIS H H 8.859 0.005 1
103 20 20 HIS HA H 4.480 0.000 1
104 20 20 HIS HB2 H 3.910 0.053 2
105 20 20 HIS HB3 H 3.509 0.361 2
106 20 20 HIS HD2 H 7.439 0.000 1
107 20 20 HIS HE1 H 7.837 0.000 1
108 21 21 ILE H H 8.259 0.002 1
109 21 21 ILE HA H 4.139 0.048 1
110 21 21 ILE HB H 2.179 0.000 1
111 21 21 ILE HG2 H 1.637 0.007 1
112 21 21 ILE HD1 H 0.978 0.007 1
113 22 22 ASP H H 8.446 0.001 1
114 22 22 ASP HA H 4.462 0.002 1
115 22 22 ASP HB2 H 2.909 0.004 2
116 22 22 ASP HB3 H 2.788 0.004 2
117 23 23 LYS H H 7.412 0.002 1
118 23 23 LYS HA H 4.248 0.008 1
119 23 23 LYS HB2 H 1.664 0.010 2
120 23 23 LYS HE2 H 3.130 0.008 2
121 24 24 VAL H H 7.641 0.001 1
122 24 24 VAL HA H 4.255 0.000 1
123 24 24 VAL HB H 2.082 0.014 1
124 24 24 VAL HG1 H 1.057 0.017 2
125 24 24 VAL HG2 H 1.070 0.006 2
126 25 25 LEU H H 8.421 0.003 1
127 25 25 LEU HA H 4.443 0.233 1
128 25 25 LEU HB2 H 1.655 0.000 2
129 25 25 LEU HB3 H 1.603 0.000 2
130 25 25 LEU HD1 H 0.954 0.000 2
131 25 25 LEU HD2 H 1.056 0.004 2
132 26 26 ARG H H 8.479 0.003 1
133 26 26 ARG HA H 4.759 0.001 1
134 26 26 ARG HD2 H 3.399 0.004 2
135 27 27 PRO HA H 4.322 0.001 1
136 27 27 PRO HB2 H 2.345 0.003 2
137 27 27 PRO HB3 H 2.346 0.253 2
138 27 27 PRO HG2 H 2.001 0.145 2
139 27 27 PRO HD2 H 3.126 0.000 2
140 27 27 PRO HD3 H 3.403 0.000 2
141 28 28 GLN H H 8.518 0.002 1
142 28 28 GLN HA H 4.524 0.000 1
143 28 28 GLN HB2 H 2.122 0.005 2
144 28 28 GLN HB3 H 1.980 0.000 2
145 28 28 GLN HG2 H 2.487 0.042 2
146 28 28 GLN HG3 H 2.392 0.052 2
147 29 29 GLY H H 7.916 0.000 1
148 29 29 GLY HA2 H 3.961 0.000 2
stop_
save_