data_16239
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Plantaricin J in DPC-micelles
;
_BMRB_accession_number 16239
_BMRB_flat_file_name bmr16239.str
_Entry_type new
_Submission_date 2009-04-03
_Accession_date 2009-04-03
_Entry_origination author
_NMR_STAR_version 2.1.1
_Experimental_method NMR
_Details 'PlnJ peptide of the two-peptide bacteriocin plantaricin JK'
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Rogne Per . .
2 Haugen Christofer . .
3 Kristiansen 'Per Eugen' . .
4 Nissen-Meyer Jon . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
coupling_constants 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 162
"13C chemical shifts" 80
"15N chemical shifts" 24
"coupling constants" 18
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2010-06-02 update BMRB 'edit assembly name'
2009-08-10 update BMRB 'completed entry citation'
2009-06-25 original author 'original release'
stop_
loop_
_Related_BMRB_accession_number
_Relationship
16148 'Plantaricin K in DPC-micelles'
16149 'Plantaricin K in TFE'
16241 'Plantaricin J in TFE'
stop_
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'Three-dimensional structure of the two-peptide bacteriocin plantaricin JK'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 19538999
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Rogne Per . .
2 Haugen Christofer . .
3 Fimland Gunnar . .
4 Nissen-Meyer Jon . .
5 Kristiansen 'Per Eugen' . .
stop_
_Journal_abbreviation Peptides
_Journal_volume 30
_Journal_issue 9
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 1613
_Page_last 1621
_Year 2009
_Details .
loop_
_Keyword
'Plantaricin JK'
Bacteriocins
'Anti-microbial peptides'
'Peptide structure'
'Lactic acid bacteria'
NMR-spectroscopy
stop_
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name 'Plantaricin J'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
PlnJ $PlnJ
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_PlnJ
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common PlnJ
_Molecular_mass .
_Mol_thiol_state 'not present'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 25
_Mol_residue_sequence
;
GAWKNFWSSLRKGFYDGEAG
RAIRR
;
loop_
_Residue_seq_code
_Residue_label
1 GLY 2 ALA 3 TRP 4 LYS 5 ASN
6 PHE 7 TRP 8 SER 9 SER 10 LEU
11 ARG 12 LYS 13 GLY 14 PHE 15 TYR
16 ASP 17 GLY 18 GLU 19 ALA 20 GLY
21 ARG 22 ALA 23 ILE 24 ARG 25 ARG
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-07-01
loop_
_Database_name
_Database_accession_code
_Database_entry_mol_name
_Sequence_query_to_submitted_percentage
_Sequence_subject_length
_Sequence_identity
_Sequence_positive
_Sequence_homology_expectation_value
BMRB 16241 PlnJ 100.00 25 100.00 100.00 9.69e-08
PDB 2KHF "Plantaricin J In Dpc-Micelles" 100.00 25 100.00 100.00 9.69e-08
PDB 2KHG "Plantaricin J In Tfe" 100.00 25 100.00 100.00 9.69e-08
EMBL CAA64198 "PlnJ [Lactobacillus plantarum]" 100.00 55 100.00 100.00 2.48e-08
EMBL CCC77915 "bacteriocin precursor peptide PlnJ [Lactobacillus plantarum WCFS1]" 100.00 55 100.00 100.00 2.48e-08
GB AAS21883 "bacteriocin PlnJ precursor [Lactobacillus plantarum subsp. plantarum NC8]" 100.00 55 100.00 100.00 2.48e-08
GB ABC59149 "bacteriocin precursor peptide PlnJ [Lactobacillus plantarum]" 84.00 73 100.00 100.00 1.30e-05
GB ACO06038 "bacteriocin precursor peptide [Lactobacillus plantarum]" 100.00 55 100.00 100.00 2.48e-08
GB ADE08245 "PlnJ [Lactobacillus plantarum]" 100.00 55 100.00 100.00 2.48e-08
GB ADN97562 "bacteriocin precursor peptide PlnJ (putative) [Lactobacillus plantarum subsp. plantarum ST-III]" 100.00 55 100.00 100.00 2.48e-08
REF WP_003641973 "bacteriocin [Lactobacillus plantarum]" 100.00 55 100.00 100.00 2.48e-08
REF WP_015379769 "bacteriocin peptide PlnJ [Lactobacillus plantarum]" 100.00 55 100.00 100.00 2.59e-08
REF WP_033611278 "bacteriocin [Lactobacillus paraplantarum]" 96.00 55 100.00 100.00 1.09e-07
REF YP_004888429 "bacteriocin precursor peptide PlnJ [Lactobacillus plantarum WCFS1]" 100.00 55 100.00 100.00 2.48e-08
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
_Strain
_Gene_mnemonic
$PlnJ 'Lactobacillus plantarum' 1590 Bacteria . Lactobacillus plantarum C11 plnJ
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source
_Saveframe_category experimental_source
loop_
_Mol_label
_Production_method
_Host_organism_name_common
_Genus
_Species
_Strain
_Variant
_Vector_name
_Details
$PlnJ 'recombinant technology' . . . BL21 'RIL (DE3) pLysS' pGEV2-PlnJ 'PGEV2 plasmide with PlnJ-gene inserted'
$PlnJ 'chemical synthesis' . . . . . . .
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type solution
_Details '15N-Labeled PlnJ'
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$PlnJ 0.6 mM '[U-95% 15N]'
DPC 100 mM '[U-99% 2H]'
DSS 0.2 mM 'natural abundance'
D2O 10 % [U-2H]
TFA 0.1 % 'natural abundance'
H2O 90 % 'natural abundance'
stop_
save_
save_sample_2
_Saveframe_category sample
_Sample_type solution
_Details 'Unlabeled PlnJ in DPC-micelles'
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$PlnJ 1 mM 'natural abundance'
DPC 170 mM '[U-99% 2H]'
TFA 0.1 % 'natural abundance'
DSS 0.2 mM 'natural abundance'
D2O 10 % [U-2H]
H2O 90 % 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_TOPSPIN
_Saveframe_category software
_Name TOPSPIN
_Version 1.3
loop_
_Vendor
_Address
_Electronic_address
'Bruker Biospin' . .
stop_
loop_
_Task
collection
processing
stop_
_Details .
save_
save_SPARKY
_Saveframe_category software
_Name SPARKY
_Version .
loop_
_Vendor
_Address
_Electronic_address
Goddard . .
stop_
loop_
_Task
'chemical shift assignment'
'peak picking'
stop_
_Details .
save_
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_ACME
_Saveframe_category software
_Name ACME
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Delaglio, Zhengrong and Bax' . .
stop_
loop_
_Task
'data analysis'
stop_
_Details .
save_
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_
save_Molmol
_Saveframe_category software
_Name Molmol
_Version 2k2
loop_
_Vendor
_Address
_Electronic_address
'Koradi, Billeter and Wuthrich' . .
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 'Biomolecular NMR Bruker Avance II Universtity of Oslo'
save_
#############################
# NMR applied experiments #
#############################
save_2D_1H-15N_HSQC_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC'
_Sample_label $sample_1
save_
save_2D_1H-13C_HSQC_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC'
_Sample_label $sample_1
save_
save_2D_1H-1H_COSY_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H COSY'
_Sample_label $sample_1
save_
save_2D_DQF-COSY_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D DQF-COSY'
_Sample_label $sample_1
save_
save_2D_1H-1H_TOCSY_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H TOCSY'
_Sample_label $sample_1
save_
save_2D_1H-1H_NOESY_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H NOESY'
_Sample_label $sample_1
save_
save_3D_1H-15N_NOESY_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N NOESY'
_Sample_label $sample_1
save_
save_3D_1H-15N_TOCSY_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N TOCSY'
_Sample_label $sample_1
save_
save_3D_HNHA_9
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNHA'
_Sample_label $sample_1
save_
save_2D_1H-15N_HSQC_10
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC'
_Sample_label $sample_2
save_
save_2D_1H-13C_HSQC_11
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC'
_Sample_label $sample_2
save_
save_2D_1H-1H_COSY_12
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H COSY'
_Sample_label $sample_2
save_
save_2D_DQF-COSY_13
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D DQF-COSY'
_Sample_label $sample_2
save_
save_2D_1H-1H_TOCSY_14
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H TOCSY'
_Sample_label $sample_2
save_
save_2D_1H-1H_NOESY_15
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H NOESY'
_Sample_label $sample_2
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
temperature 297 . K
pH 2.5 . pH
pressure 1 . atm
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
DSS C 13 'methyl protons' ppm 0.00 n/a indirect . . . 0.251449530
DSS N 15 'methyl protons' ppm 0.00 n/a 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_
_Experiment_label
'2D 1H-15N HSQC'
'2D 1H-1H TOCSY'
'2D 1H-1H NOESY'
'3D 1H-15N NOESY'
'3D 1H-15N TOCSY'
'2D 1H-13C HSQC'
'2D 1H-1H COSY'
stop_
loop_
_Sample_label
$sample_1
$sample_2
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name PlnJ
_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 3.883 0.02 2
2 1 1 GLY HA3 H 3.883 0.02 2
3 1 1 GLY CA C 43.503 0.2 1
4 2 2 ALA H H 8.989 0.02 1
5 2 2 ALA HA H 4.281 0.02 1
6 2 2 ALA HB H 1.407 0.02 2
7 2 2 ALA CA C 52.821 0.2 1
8 2 2 ALA CB C 19.251 0.2 1
9 2 2 ALA N N 124.571 0.2 1
10 3 3 TRP H H 8.728 0.02 1
11 3 3 TRP HA H 4.564 0.02 1
12 3 3 TRP HB2 H 3.382 0.02 2
13 3 3 TRP HB3 H 3.382 0.02 2
14 3 3 TRP HD1 H 7.331 0.02 1
15 3 3 TRP HE1 H 10.615 0.02 1
16 3 3 TRP HE3 H 7.469 0.02 1
17 3 3 TRP HH2 H 7.004 0.02 1
18 3 3 TRP HZ2 H 7.356 0.02 1
19 3 3 TRP HZ3 H 6.801 0.02 1
20 3 3 TRP CB C 28.826 0.2 1
21 3 3 TRP CD1 C 127.357 0.2 1
22 3 3 TRP CE2 C 139.189 0.2 1
23 3 3 TRP CE3 C 120.473 0.2 1
24 3 3 TRP CH2 C 123.656 0.2 1
25 3 3 TRP CZ2 C 114.736 0.2 1
26 3 3 TRP CZ3 C 121.239 0.2 1
27 3 3 TRP N N 119.557 0.2 1
28 4 4 LYS H H 8.281 0.02 1
29 4 4 LYS HA H 4.286 0.02 1
30 4 4 LYS HB2 H 1.917 0.02 2
31 4 4 LYS HB3 H 1.917 0.02 2
32 4 4 LYS HD2 H 1.76 0.02 2
33 4 4 LYS HD3 H 1.76 0.02 2
34 4 4 LYS HE2 H 3.017 0.02 2
35 4 4 LYS HE3 H 3.017 0.02 2
36 4 4 LYS HG2 H 1.443 0.02 1
37 4 4 LYS HG3 H 1.539 0.02 1
38 4 4 LYS HZ H 7.659 0.02 2
39 4 4 LYS CB C 32.295 0.2 1
40 4 4 LYS CD C 29.36 0.2 1
41 4 4 LYS CG C 25.179 0.2 1
42 4 4 LYS N N 122.295 0.2 1
43 5 5 ASN H H 8.283 0.02 1
44 5 5 ASN HA H 4.279 0.02 1
45 5 5 ASN HB2 H 2.901 0.02 2
46 5 5 ASN HB3 H 2.901 0.02 2
47 5 5 ASN HD21 H 7.798 0.02 1
48 5 5 ASN HD22 H 6.932 0.02 1
49 5 5 ASN CB C 37.837 0.2 1
50 5 5 ASN N N 117.82 0.2 1
51 5 5 ASN ND2 N 112.571 0.2 1
52 6 6 PHE H H 8.286 0.02 1
53 6 6 PHE HA H 4.291 0.02 1
54 6 6 PHE HB2 H 3.159 0.02 1
55 6 6 PHE HB3 H 3.232 0.02 1
56 6 6 PHE HD1 H 6.897 0.02 3
57 6 6 PHE HD2 H 6.897 0.02 3
58 6 6 PHE HE1 H 6.937 0.02 3
59 6 6 PHE HE2 H 6.937 0.02 3
60 6 6 PHE HZ H 6.998 0.02 1
61 6 6 PHE CB C 39.221 0.2 1
62 6 6 PHE CD1 C 131.717 0.2 1
63 6 6 PHE CE1 C 130.816 0.2 1
64 6 6 PHE CG C 138.253 0.2 1
65 6 6 PHE CZ C 129.148 0.2 1
66 7 7 TRP H H 8.297 0.02 1
67 7 7 TRP HA H 4.102 0.02 1
68 7 7 TRP HB2 H 3.204 0.02 1
69 7 7 TRP HB3 H 3.346 0.02 1
70 7 7 TRP HD1 H 7.11 0.02 1
71 7 7 TRP HE1 H 9.878 0.02 1
72 7 7 TRP HE3 H 7.449 0.02 1
73 7 7 TRP HH2 H 7.005 0.02 1
74 7 7 TRP HZ2 H 7.364 0.02 1
75 7 7 TRP HZ3 H 6.898 0.02 1
76 7 7 TRP CB C 29.767 0.2 1
77 7 7 TRP CD1 C 127.772 0.2 1
78 7 7 TRP CE3 C 121.016 0.2 1
79 7 7 TRP CH2 C 123.653 0.2 1
80 7 7 TRP CZ2 C 114.365 0.2 1
81 7 7 TRP CZ3 C 121.1 0.2 1
82 7 7 TRP N N 119.79 0.2 1
83 8 8 SER H H 8.301 0.02 1
84 8 8 SER HA H 4.292 0.02 1
85 8 8 SER HB2 H 3.97 0.02 1
86 8 8 SER HB3 H 4.026 0.02 1
87 8 8 SER CA C 61.099 0.2 1
88 8 8 SER CB C 62.792 0.2 1
89 8 8 SER N N 112.802 0.2 1
90 9 9 SER H H 7.86 0.02 1
91 9 9 SER HA H 4.17 0.02 1
92 9 9 SER HB2 H 3.767 0.02 1
93 9 9 SER HB3 H 3.964 0.02 1
94 9 9 SER CA C 62.101 0.2 1
95 9 9 SER CB C 62.878 0.2 1
96 9 9 SER N N 117.763 0.2 1
97 10 10 LEU H H 7.955 0.02 1
98 10 10 LEU HA H 3.883 0.02 1
99 10 10 LEU HB2 H 1.404 0.02 2
100 10 10 LEU HB3 H 1.404 0.02 2
101 10 10 LEU HD1 H 0.696 0.02 2
102 10 10 LEU HD2 H 0.716 0.02 2
103 10 10 LEU HG H 1.414 0.02 1
104 10 10 LEU CA C 57.879 0.2 1
105 10 10 LEU CB C 41.678 0.2 1
106 10 10 LEU CD1 C 25.06 0.2 1
107 10 10 LEU CD2 C 24.5 0.2 1
108 10 10 LEU CG C 26.747 0.2 1
109 10 10 LEU N N 123.815 0.2 1
110 11 11 ARG H H 8.002 0.02 1
111 11 11 ARG HA H 3.703 0.02 1
112 11 11 ARG HB2 H 1.671 0.02 2
113 11 11 ARG HB3 H 1.671 0.02 2
114 11 11 ARG HD2 H 3.065 0.02 2
115 11 11 ARG HD3 H 3.065 0.02 2
116 11 11 ARG HE H 7.455 0.02 1
117 11 11 ARG HG2 H 1.437 0.02 2
118 11 11 ARG HG3 H 1.437 0.02 2
119 11 11 ARG CA C 59.438 0.2 1
120 11 11 ARG CB C 30.468 0.2 1
121 11 11 ARG CD C 43.483 0.2 1
122 11 11 ARG CG C 27.592 0.2 1
123 11 11 ARG N N 117.843 0.2 1
124 12 12 LYS H H 7.721 0.02 1
125 12 12 LYS HA H 4.083 0.02 1
126 12 12 LYS HB2 H 1.843 0.02 2
127 12 12 LYS HB3 H 1.843 0.02 2
128 12 12 LYS HD2 H 1.666 0.02 2
129 12 12 LYS HD3 H 1.666 0.02 2
130 12 12 LYS HE2 H 2.94 0.02 2
131 12 12 LYS HE3 H 2.94 0.02 2
132 12 12 LYS HG2 H 1.425 0.02 1
133 12 12 LYS HG3 H 1.531 0.02 1
134 12 12 LYS HZ H 7.502 0.02 2
135 12 12 LYS CA C 58.953 0.2 1
136 12 12 LYS CB C 32.476 0.2 1
137 12 12 LYS CD C 29.324 0.2 1
138 12 12 LYS CG C 25.159 0.2 1
139 12 12 LYS N N 117.972 0.2 1
140 13 13 GLY H H 8.124 0.02 1
141 13 13 GLY HA2 H 3.639 0.02 2
142 13 13 GLY HA3 H 3.639 0.02 2
143 13 13 GLY CA C 46.415 0.2 1
144 13 13 GLY N N 106.124 0.2 1
145 14 14 PHE H H 8.162 0.02 1
146 14 14 PHE HA H 4.263 0.02 1
147 14 14 PHE HB2 H 3.007 0.02 1
148 14 14 PHE HB3 H 2.96 0.02 1
149 14 14 PHE HD1 H 6.824 0.02 3
150 14 14 PHE HD2 H 6.824 0.02 3
151 14 14 PHE HE1 H 7.107 0.02 3
152 14 14 PHE HE2 H 7.107 0.02 3
153 14 14 PHE HZ H 7.116 0.02 1
154 14 14 PHE CA C 60.406 0.2 1
155 14 14 PHE CB C 39.421 0.2 1
156 14 14 PHE CD1 C 131.594 0.2 1
157 14 14 PHE CE1 C 130.963 0.2 1
158 14 14 PHE CZ C 129.374 0.2 1
159 14 14 PHE N N 120.405 0.2 1
160 15 15 TYR H H 8.064 0.02 1
161 15 15 TYR HA H 4.257 0.02 1
162 15 15 TYR HB2 H 3.145 0.02 1
163 15 15 TYR HB3 H 2.949 0.02 1
164 15 15 TYR HD1 H 7.169 0.02 3
165 15 15 TYR HD2 H 7.169 0.02 3
166 15 15 TYR HE1 H 6.854 0.02 3
167 15 15 TYR HE2 H 6.854 0.02 3
168 15 15 TYR CB C 38.11 0.2 1
169 15 15 TYR CD1 C 132.932 0.2 1
170 15 15 TYR CE1 C 118.211 0.2 1
171 15 15 TYR CG C 130.862 0.2 1
172 15 15 TYR CZ C 158.356 0.2 1
173 15 15 TYR N N 117.269 0.2 1
174 16 16 ASP H H 8.308 0.02 1
175 16 16 ASP HA H 4.622 0.02 1
176 16 16 ASP HB2 H 2.928 0.02 1
177 16 16 ASP HB3 H 3.049 0.02 1
178 16 16 ASP CB C 42.115 0.2 1
179 16 16 ASP N N 119.842 0.2 1
180 17 17 GLY H H 7.907 0.02 1
181 17 17 GLY HA2 H 3.96 0.02 2
182 17 17 GLY HA3 H 3.96 0.02 2
183 17 17 GLY CA C 46.04 0.2 1
184 17 17 GLY N N 107.867 0.2 1
185 18 18 GLU H H 8.221 0.02 1
186 18 18 GLU HA H 4.096 0.02 1
187 18 18 GLU HB2 H 2.014 0.02 2
188 18 18 GLU HB3 H 2.014 0.02 2
189 18 18 GLU HG2 H 2.351 0.02 2
190 18 18 GLU HG3 H 2.351 0.02 2
191 18 18 GLU CA C 57.759 0.2 1
192 18 18 GLU CB C 28.496 0.2 1
193 18 18 GLU CG C 32.921 0.2 1
194 18 18 GLU N N 119.944 0.2 1
195 19 19 ALA H H 8.23 0.02 1
196 19 19 ALA HA H 4.063 0.02 1
197 19 19 ALA HB H 1.319 0.02 2
198 19 19 ALA CA C 54.338 0.2 1
199 19 19 ALA CB C 18.409 0.2 1
200 19 19 ALA N N 121.362 0.2 1
201 20 20 GLY H H 8.124 0.02 1
202 20 20 GLY HA2 H 3.77 0.02 1
203 20 20 GLY HA3 H 3.886 0.02 1
204 20 20 GLY CA C 46.232 0.2 1
205 20 20 GLY N N 104.759 0.2 1
206 21 21 ARG H H 7.716 0.02 1
207 21 21 ARG HA H 4.175 0.02 1
208 21 21 ARG HB2 H 1.835 0.02 2
209 21 21 ARG HB3 H 1.835 0.02 2
210 21 21 ARG HD2 H 3.161 0.02 2
211 21 21 ARG HD3 H 3.161 0.02 2
212 21 21 ARG HE H 7.323 0.02 1
213 21 21 ARG HG2 H 1.6 0.02 1
214 21 21 ARG HG3 H 1.695 0.02 1
215 21 21 ARG CA C 57.374 0.2 1
216 21 21 ARG CB C 30.682 0.2 1
217 21 21 ARG CD C 43.518 0.2 1
218 21 21 ARG CG C 27.377 0.2 1
219 21 21 ARG N N 119.056 0.2 1
220 22 22 ALA H H 7.987 0.02 1
221 22 22 ALA HA H 4.22 0.02 1
222 22 22 ALA HB H 1.407 0.02 2
223 22 22 ALA CA C 53.388 0.2 1
224 22 22 ALA CB C 19.076 0.2 1
225 22 22 ALA N N 121.794 0.2 1
226 23 23 ILE H H 7.655 0.02 1
227 23 23 ILE HA H 4.105 0.02 1
228 23 23 ILE HB H 1.925 0.02 1
229 23 23 ILE HD1 H 0.856 0.02 2
230 23 23 ILE HG12 H 1.248 0.02 1
231 23 23 ILE HG13 H 1.542 0.02 1
232 23 23 ILE HG2 H 0.908 0.02 2
233 23 23 ILE CA C 61.413 0.2 1
234 23 23 ILE CB C 38.576 0.2 1
235 23 23 ILE CD1 C 13.458 0.2 1
236 23 23 ILE CG1 C 27.497 0.2 1
237 23 23 ILE CG2 C 17.834 0.2 1
238 23 23 ILE N N 115.088 0.2 1
239 24 24 ARG H H 7.829 0.02 1
240 24 24 ARG HA H 4.344 0.02 1
241 24 24 ARG HB2 H 1.774 0.02 1
242 24 24 ARG HB3 H 1.884 0.02 1
243 24 24 ARG HD2 H 3.171 0.02 2
244 24 24 ARG HD3 H 3.171 0.02 2
245 24 24 ARG HE H 7.329 0.02 1
246 24 24 ARG HG2 H 1.663 0.02 1
247 24 24 ARG HG3 H 1.602 0.02 1
248 24 24 ARG CA C 55.897 0.2 1
249 24 24 ARG CB C 30.663 0.2 1
250 24 24 ARG CD C 43.467 0.2 1
251 24 24 ARG CG C 27.274 0.2 1
252 24 24 ARG N N 121.629 0.2 1
253 25 25 ARG H H 8.142 0.02 1
254 25 25 ARG HA H 4.276 0.02 1
255 25 25 ARG HB2 H 1.796 0.02 1
256 25 25 ARG HB3 H 1.912 0.02 1
257 25 25 ARG HD2 H 3.186 0.02 2
258 25 25 ARG HD3 H 3.186 0.02 2
259 25 25 ARG HE H 7.427 0.02 1
260 25 25 ARG HG2 H 1.663 0.02 2
261 25 25 ARG HG3 H 1.663 0.02 2
262 25 25 ARG CA C 55.519 0.2 1
263 25 25 ARG CB C 30.672 0.2 1
264 25 25 ARG CD C 43.45 0.2 1
265 25 25 ARG CG C 27.317 0.2 1
266 25 25 ARG N N 64.792 0.2 1
stop_
save_
########################
# Coupling constants #
########################
save_coupling_constant_list_1
_Saveframe_category coupling_constants
_Details .
loop_
_Software_label
$ACME
stop_
loop_
_Experiment_label
'3D HNHA'
'2D 1H-1H COSY'
'2D DQF-COSY'
stop_
_Sample_conditions_label $sample_conditions_1
_Spectrometer_frequency_1H 600
_Mol_system_component_name PlnJ
_Text_data_format .
_Text_data .
loop_
_Coupling_constant_ID
_Coupling_constant_code
_Atom_one_residue_seq_code
_Atom_one_residue_label
_Atom_one_name
_Atom_two_residue_seq_code
_Atom_two_residue_label
_Atom_two_name
_Coupling_constant_value
_Coupling_constant_min_value
_Coupling_constant_max_value
_Coupling_constant_value_error
1 3JHNHA 2 ALA H 2 ALA HA 3.38 . . .
2 3JHNHA 3 TRP H 3 TRP HA 3.42 . . .
3 3JHNHA 4 LYS H 4 LYS HA 2.70 . . .
4 3JHNHA 5 ASN H 5 ASN HA 3.46 . . .
5 3JHNHA 8 SER H 8 SER HA 2.15 . . .
6 3JHNHA 9 SER H 9 SER HA 3.34 . . .
7 3JHNHA 11 ARG H 11 ARG HA 2.48 . . .
8 3JHNHA 12 LYS H 12 LYS HA 3.94 . . .
9 3JHNHA 14 PHE H 14 PHE HA 5.00 . . .
10 3JHNHA 15 TYR H 15 TYR HA 7.83 . . .
11 3JHNHA 16 ASP H 16 ASP HA 3.90 . . .
12 3JHNHA 18 GLU H 18 GLU HA 3.94 . . .
13 3JHNHA 19 ALA H 19 ALA HA 3.70 . . .
14 3JHNHA 21 ARG H 21 ARG HA 4.43 . . .
15 3JHNHA 22 ALA H 22 ALA HA 4.32 . . .
16 3JHNHA 23 ILE H 23 ILE HA 6.26 . . .
17 3JHNHA 24 ARG H 24 ARG HA 8.30 . . .
18 3JHNHA 25 ARG H 25 ARG HA 5.28 . . .
stop_
save_