data_4993
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Spatial structure of Zervamicin IIB bound to DPC micelles.
;
_BMRB_accession_number 4993
_BMRB_flat_file_name bmr4993.str
_Entry_type original
_Submission_date 2001-04-20
_Accession_date 2001-04-20
_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 Shenkarev Zakhar O. .
2 Balashova Tamara A. .
3 Efremov Roman G. .
4 Yakimenko Zoya A. .
5 Ovchinnikova Tatyana V. .
6 Raap Jan . .
7 Arseniev Alexander S. .
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" 113
"13C chemical shifts" 56
"15N chemical shifts" 16
"coupling constants" 8
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2012-11-29 update author 'Updating chemical shifts'
2008-07-17 update BMRB 'Updating non-standard residues'
2008-03-24 update BMRB .
2002-04-04 original author .
stop_
loop_
_Related_BMRB_accession_number
_Relationship
4601 'Solution structure of the channel-former Zervamicin IIB (peptaibol antibiotic)'
4604 'NMR Structure of the Peptaibol Chrysospermin C Bound to DPC Micelles'
stop_
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'Spatial Structure of Zervamicin IIB bound to DPC Micelles: Implications for Voltage-gating'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code 21665736
_PubMed_ID ?
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Shenkarev Zakhar O. .
2 Balashova Tamara A. .
3 Efremov Roman G. .
4 Yakimenko Zoya A. .
5 Ovchinnikova Tatyana V. .
6 Raap Jan . .
7 Arseniev Alexander S. .
stop_
_Journal_abbreviation 'Biophys. J.'
_Journal_volume 82
_Journal_issue 2
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 762
_Page_last 771
_Year 2002
_Details .
loop_
_Keyword
Antibiotic
Peptaibol
'Channel-forming peptide'
'dodecylphosphocholine micelle'
'doxylstearate relaxation probe'
stop_
save_
##################################
# Molecular system description #
##################################
save_system_Zrv-IIB
_Saveframe_category molecular_system
_Mol_system_name 'Zervamicin IIB'
_Abbreviation_common Zrv-IIB
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'Zervamicin IIB' $Zrv-IIB
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state monomer
_System_paramagnetic no
_System_thiol_state 'not present'
loop_
_Biological_function
antibiotic
channel-former
stop_
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_Zrv-IIB
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common 'Zervamicin IIB'
_Abbreviation_common Zrv-IIB
_Molecular_mass 1838
_Mol_thiol_state 'not present'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 17
_Mol_residue_sequence XWIQXITXLXXQXXXPX
loop_
_Residue_seq_code
_Residue_label
1 ACE 2 TRP 3 ILE 4 GLN 5 DIV
6 ILE 7 THR 8 AIB 9 LEU 10 AIB
11 HYP 12 GLN 13 AIB 14 HYP 15 AIB
16 PRO 17 PHL
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date .
save_
######################
# Polymer residues #
######################
save_chem_comp_ACE
_Saveframe_category polymer_residue
_Mol_type non-polymer
_Name_common 'ACETYL GROUP'
_BMRB_code .
_PDB_code ACE
_Standard_residue_derivative .
_Molecular_mass 44.053
_Mol_paramagnetic .
_Details
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Thu Jul 21 11:53:59 2011
;
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
C C C . 0 . ?
O O O . 0 . ?
CH3 CH3 C . 0 . ?
H H H . 0 . ?
H1 H1 H . 0 . ?
H2 H2 H . 0 . ?
H3 H3 H . 0 . ?
stop_
loop_
_Bond_order
_Bond_atom_one_atom_name
_Bond_atom_two_atom_name
_PDB_bond_atom_one_atom_name
_PDB_bond_atom_two_atom_name
DOUB C O ? ?
SING C CH3 ? ?
SING C H ? ?
SING CH3 H1 ? ?
SING CH3 H2 ? ?
SING CH3 H3 ? ?
stop_
save_
save_chem_comp_DIV
_Saveframe_category polymer_residue
_Mol_type 'D-PEPTIDE LINKING'
_Name_common D-ISOVALINE
_BMRB_code .
_PDB_code DIV
_Standard_residue_derivative .
_Molecular_mass 117.146
_Mol_paramagnetic .
_Details
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Thu Jul 21 11:55:43 2011
;
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
N N N . 0 . ?
CA CA C . 0 . ?
CB1 CB1 C . 0 . ?
CG1 CG1 C . 0 . ?
CB2 CB2 C . 0 . ?
C C C . 0 . ?
O O O . 0 . ?
OXT OXT O . 0 . ?
H H H . 0 . ?
H2 H2 H . 0 . ?
HB11 HB11 H . 0 . ?
HB12 HB12 H . 0 . ?
HG11 HG11 H . 0 . ?
HG12 HG12 H . 0 . ?
HG13 HG13 H . 0 . ?
HB21 HB21 H . 0 . ?
HB22 HB22 H . 0 . ?
HB23 HB23 H . 0 . ?
HXT HXT H . 0 . ?
stop_
loop_
_Bond_order
_Bond_atom_one_atom_name
_Bond_atom_two_atom_name
_PDB_bond_atom_one_atom_name
_PDB_bond_atom_two_atom_name
SING N CA ? ?
SING N H ? ?
SING N H2 ? ?
SING CA CB1 ? ?
SING CA CB2 ? ?
SING CA C ? ?
SING CB1 CG1 ? ?
SING CB1 HB11 ? ?
SING CB1 HB12 ? ?
SING CG1 HG11 ? ?
SING CG1 HG12 ? ?
SING CG1 HG13 ? ?
SING CB2 HB21 ? ?
SING CB2 HB22 ? ?
SING CB2 HB23 ? ?
DOUB C O ? ?
SING C OXT ? ?
SING OXT HXT ? ?
stop_
save_
save_chem_comp_AIB
_Saveframe_category polymer_residue
_Mol_type 'L-PEPTIDE LINKING'
_Name_common 'ALPHA-AMINOISOBUTYRIC ACID'
_BMRB_code .
_PDB_code AIB
_Standard_residue_derivative .
_Molecular_mass 103.120
_Mol_paramagnetic .
_Details
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Thu Jul 21 11:57:50 2011
;
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
N N N . 0 . ?
CA CA C . 0 . ?
C C C . 0 . ?
O O O . 0 . ?
OXT OXT O . 0 . ?
CB1 CB1 C . 0 . ?
CB2 CB2 C . 0 . ?
H H H . 0 . ?
H2 H2 H . 0 . ?
HO2 HO2 H . 0 . ?
HB11 HB11 H . 0 . ?
HB12 HB12 H . 0 . ?
HB13 HB13 H . 0 . ?
HB21 HB21 H . 0 . ?
HB22 HB22 H . 0 . ?
HB23 HB23 H . 0 . ?
stop_
loop_
_Bond_order
_Bond_atom_one_atom_name
_Bond_atom_two_atom_name
_PDB_bond_atom_one_atom_name
_PDB_bond_atom_two_atom_name
SING N CA ? ?
SING N H ? ?
SING N H2 ? ?
SING CA C ? ?
SING CA CB1 ? ?
SING CA CB2 ? ?
DOUB C O ? ?
SING C OXT ? ?
SING OXT HO2 ? ?
SING CB1 HB11 ? ?
SING CB1 HB12 ? ?
SING CB1 HB13 ? ?
SING CB2 HB21 ? ?
SING CB2 HB22 ? ?
SING CB2 HB23 ? ?
stop_
save_
save_chem_comp_HYP
_Saveframe_category polymer_residue
_Mol_type 'L-PEPTIDE LINKING'
_Name_common 4-HYDROXYPROLINE
_BMRB_code .
_PDB_code HYP
_Standard_residue_derivative .
_Molecular_mass 131.130
_Mol_paramagnetic .
_Details
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Thu Jul 21 12:02:16 2011
;
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
N N N . 0 . ?
CA CA C . 0 . ?
C C C . 0 . ?
O O O . 0 . ?
CB CB C . 0 . ?
CG CG C . 0 . ?
CD CD C . 0 . ?
OD1 OD1 O . 0 . ?
OXT OXT O . 0 . ?
H H H . 0 . ?
HA HA H . 0 . ?
HB2 HB2 H . 0 . ?
HB3 HB3 H . 0 . ?
HG HG H . 0 . ?
HD22 HD22 H . 0 . ?
HD23 HD23 H . 0 . ?
HD1 HD1 H . 0 . ?
HXT HXT H . 0 . ?
stop_
loop_
_Bond_order
_Bond_atom_one_atom_name
_Bond_atom_two_atom_name
_PDB_bond_atom_one_atom_name
_PDB_bond_atom_two_atom_name
SING N CA ? ?
SING N CD ? ?
SING N H ? ?
SING CA C ? ?
SING CA CB ? ?
SING CA HA ? ?
DOUB C O ? ?
SING C OXT ? ?
SING CB CG ? ?
SING CB HB2 ? ?
SING CB HB3 ? ?
SING CG CD ? ?
SING CG OD1 ? ?
SING CG HG ? ?
SING CD HD22 ? ?
SING CD HD23 ? ?
SING OD1 HD1 ? ?
SING OXT HXT ? ?
stop_
save_
save_chem_comp_PHL
_Saveframe_category polymer_residue
_Mol_type 'L-PEPTIDE LINKING'
_Name_common L-PHENYLALANINOL
_BMRB_code .
_PDB_code PHL
_Standard_residue_derivative .
_Molecular_mass 151.206
_Mol_paramagnetic .
_Details
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Thu Jul 21 12:04:28 2011
;
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
N N N . 0 . ?
CA CA C . 0 . ?
C C C . 0 . ?
O O O . 0 . ?
CB CB C . 0 . ?
CG CG C . 0 . ?
CD1 CD1 C . 0 . ?
CD2 CD2 C . 0 . ?
CE1 CE1 C . 0 . ?
CE2 CE2 C . 0 . ?
CZ CZ C . 0 . ?
H H H . 0 . ?
H2 H2 H . 0 . ?
HA HA H . 0 . ?
HC1 HC1 H . 0 . ?
HC2 HC2 H . 0 . ?
HO HO H . 0 . ?
HB2 HB2 H . 0 . ?
HB3 HB3 H . 0 . ?
HD1 HD1 H . 0 . ?
HD2 HD2 H . 0 . ?
HE1 HE1 H . 0 . ?
HE2 HE2 H . 0 . ?
HZ HZ H . 0 . ?
stop_
loop_
_Bond_order
_Bond_atom_one_atom_name
_Bond_atom_two_atom_name
_PDB_bond_atom_one_atom_name
_PDB_bond_atom_two_atom_name
SING N CA ? ?
SING N H ? ?
SING N H2 ? ?
SING CA C ? ?
SING CA CB ? ?
SING CA HA ? ?
SING C O ? ?
SING C HC1 ? ?
SING C HC2 ? ?
SING O HO ? ?
SING CB CG ? ?
SING CB HB2 ? ?
SING CB HB3 ? ?
DOUB CG CD1 ? ?
SING CG CD2 ? ?
SING CD1 CE1 ? ?
SING CD1 HD1 ? ?
DOUB CD2 CE2 ? ?
SING CD2 HD2 ? ?
DOUB CE1 CZ ? ?
SING CE1 HE1 ? ?
SING CE2 CZ ? ?
SING CE2 HE2 ? ?
SING CZ HZ ? ?
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
$Zrv-IIB 'Emericellopsis salmosynnemata' 118885 Eukaryota Fungi Emericellopsis salmosynnemata '336 IMI 58330'
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
$Zrv-IIB 'purified from the natural source' . . . . .
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_Sample_1
_Saveframe_category sample
_Sample_type micelles
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$Zrv-IIB 1.8 mM .
DPC 70 mM .
stop_
save_
############################
# Computer software used #
############################
save_VNMR
_Saveframe_category software
_Name VNMR
_Version 5.3
loop_
_Task
aquisition
processing
stop_
_Details .
save_
save_XEASY
_Saveframe_category software
_Name XEASY
_Version 2.1
loop_
_Task
assignment
integration
stop_
_Details .
save_
save_Dyana
_Saveframe_category software
_Name Dyana
_Version 1.5
loop_
_Task
'structure calculation'
stop_
_Details .
save_
save_DISCOVER
_Saveframe_category software
_Name DISCOVER
_Version 'INSIGHT II/95'
loop_
_Task
refinement
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model Unity
_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_
save_2D_1H-1H_DQF-COSY_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H DQF-COSY'
_Sample_label $Sample_1
save_
save_NMR_applied_experiment
_Saveframe_category NMR_applied_experiment
_Experiment_name .
_BMRB_pulse_sequence_accession_number .
_Details .
save_
#######################
# Sample conditions #
#######################
save_Ex-cond_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH 6.8 0.2 n/a
temperature 303 1 K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference
_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
H2O H 1 proton ppm 4.75 internal direct . . .
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_shift_set_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Sample_label
$Sample_1
stop_
_Sample_conditions_label $Ex-cond_1
_Chem_shift_reference_set_label $chemical_shift_reference
_Mol_system_component_name 'Zervamicin IIB'
_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 ACE CH3 C 22.504 0.000 1
2 1 1 ACE H1 H 2.222 0.000 1
3 1 1 ACE H2 H 2.222 0.000 1
4 1 1 ACE H3 H 2.222 0.000 1
5 2 2 TRP H H 8.781 0.000 1
6 2 2 TRP HA H 4.449 0.000 1
7 2 2 TRP HB2 H 3.295 0.000 2
8 2 2 TRP HB3 H 3.363 0.000 2
9 2 2 TRP HD1 H 7.553 0.000 1
10 2 2 TRP HE1 H 10.717 0.000 1
11 2 2 TRP HE3 H 7.497 0.000 1
12 2 2 TRP HZ2 H 7.544 0.000 1
13 2 2 TRP HZ3 H 6.994 0.000 1
14 2 2 TRP HH2 H 7.131 0.000 1
15 2 2 TRP CA C 57.467 0.000 1
16 2 2 TRP CB C 27.014 0.015 1
17 2 2 TRP CD1 C 124.607 0.000 1
18 2 2 TRP CE3 C 117.397 0.000 1
19 2 2 TRP CZ2 C 112.033 0.000 1
20 2 2 TRP CZ3 C 118.560 0.000 1
21 2 2 TRP CH2 C 125.619 0.000 1
22 2 2 TRP N N 128.321 0.000 1
23 2 2 TRP NE1 N 130.196 0.000 1
24 3 3 ILE H H 8.459 0.000 1
25 3 3 ILE HA H 3.835 0.000 1
26 3 3 ILE HB H 1.898 0.000 1
27 3 3 ILE HG12 H 1.178 0.000 2
28 3 3 ILE HG13 H 1.494 0.000 2
29 3 3 ILE HG2 H 0.920 0.000 1
30 3 3 ILE HD1 H 0.912 0.000 1
31 3 3 ILE CA C 61.577 0.000 1
32 3 3 ILE CB C 34.085 0.000 1
33 3 3 ILE CG1 C 26.385 0.000 1
34 3 3 ILE CG2 C 64.906 0.000 1
35 3 3 ILE CD1 C 14.981 0.000 1
36 3 3 ILE N N 118.242 0.000 1
37 4 4 GLN H H 8.195 0.000 1
38 4 4 GLN HA H 4.013 0.000 1
39 4 4 GLN HB2 H 2.242 0.000 2
40 4 4 GLN HB3 H 2.135 0.000 2
41 4 4 GLN HG2 H 2.516 0.000 1
42 4 4 GLN HG3 H 2.516 0.000 1
43 4 4 GLN HE21 H 7.601 0.000 2
44 4 4 GLN HE22 H 6.911 0.000 2
45 4 4 GLN CA C 57.517 0.000 1
46 4 4 GLN CB C 25.546 0.007 1
47 4 4 GLN CG C 31.713 0.000 1
48 4 4 GLN N N 116.367 0.000 1
49 4 4 GLN NE2 N 111.679 0.000 1
50 5 5 DIV H H 7.916 0.000 1
51 5 5 DIV HB11 H 2.327 0.000 2
52 5 5 DIV HB12 H 1.882 0.000 2
53 5 5 DIV CB1 C 25.641 0.000 1
54 5 5 DIV CB2 C 22.414 0.000 1
55 5 5 DIV CG1 C 62.186 0.000 1
56 5 5 DIV N N 126.524 0.000 1
57 5 5 DIV HB21 H 1.603 0.000 1
58 5 5 DIV HB22 H 1.603 0.000 1
59 5 5 DIV HB23 H 1.603 0.000 1
60 5 5 DIV HG11 H 0.899 0.000 1
61 5 5 DIV HG12 H 0.899 0.000 1
62 5 5 DIV HG13 H 0.899 0.000 1
63 6 6 ILE HA H 3.879 0.000 1
64 6 6 ILE HB H 2.084 0.000 1
65 6 6 ILE HG12 H 1.466 0.000 2
66 6 6 ILE HG13 H 1.931 0.000 2
67 6 6 ILE HG2 H 1.093 0.000 1
68 6 6 ILE HD1 H 1.029 0.000 1
69 6 6 ILE CA C 61.896 0.000 1
70 6 6 ILE CB C 35.444 0.000 1
71 6 6 ILE CG1 C 26.695 0.021 1
72 6 6 ILE CG2 C 15.543 0.000 1
73 6 6 ILE CD1 C 65.809 0.000 1
74 6 6 ILE N N 114.023 0.000 1
75 7 7 THR H H 8.209 0.000 1
76 7 7 THR HA H 3.845 0.000 1
77 7 7 THR HB H 4.387 0.000 1
78 7 7 THR HG2 H 1.338 0.000 1
79 7 7 THR CA C 65.423 0.000 1
80 7 7 THR CB C 66.065 0.000 1
81 7 7 THR CG2 C 18.812 0.000 1
82 7 7 THR N N 122.383 0.000 1
83 8 8 AIB H H 7.872 0.000 1
84 8 8 AIB CB1 C 26.858 0.000 1
85 8 8 AIB CB2 C 22.239 0.000 1
86 8 8 AIB N N 130.275 0.000 1
87 8 8 AIB HB11 H 1.658 0.000 2
88 8 8 AIB HB12 H 1.658 0.000 2
89 8 8 AIB HB13 H 1.658 0.000 2
90 8 8 AIB HB21 H 1.634 0.000 2
91 8 8 AIB HB22 H 1.634 0.000 2
92 8 8 AIB HB23 H 1.634 0.000 2
93 9 9 LEU H H 7.492 0.000 1
94 9 9 LEU HA H 4.301 0.000 1
95 9 9 LEU HB2 H 1.931 0.000 2
96 9 9 LEU HB3 H 1.671 0.000 2
97 9 9 LEU HG H 2.016 0.000 1
98 9 9 LEU HD1 H 0.983 0.000 2
99 9 9 LEU HD2 H 0.956 0.000 2
100 9 9 LEU CA C 53.524 0.000 1
101 9 9 LEU CB C 40.867 0.000 1
102 9 9 LEU CG C 24.345 0.000 1
103 9 9 LEU CD1 C 22.842 0.000 1
104 9 9 LEU CD2 C 20.972 0.000 1
105 9 9 LEU N N 114.546 0.000 1
106 10 10 AIB H H 8.195 0.000 1
107 10 10 AIB CB1 C 23.257 0.000 1
108 10 10 AIB CB2 C 25.567 0.000 1
109 10 10 AIB N N 131.994 0.000 1
110 10 10 AIB HB11 H 1.706 0.000 2
111 10 10 AIB HB12 H 1.706 0.000 2
112 10 10 AIB HB13 H 1.706 0.000 2
113 10 10 AIB HB21 H 1.612 0.000 2
114 10 10 AIB HB22 H 1.612 0.000 2
115 10 10 AIB HB23 H 1.612 0.000 2
116 11 11 HYP HB2 H 2.082 0.000 2
117 11 11 HYP HB3 H 2.546 0.000 2
118 11 11 HYP HD22 H 3.635 0.000 2
119 11 11 HYP HD23 H 4.193 0.000 2
120 11 11 HYP CB C 36.150 0.013 1
121 11 11 HYP CD C 57.073 0.008 1
122 12 12 GLN H H 8.466 0.000 1
123 12 12 GLN HA H 4.526 0.000 1
124 12 12 GLN HB2 H 2.128 0.000 1
125 12 12 GLN HB3 H 2.128 0.000 1
126 12 12 GLN HG2 H 2.516 0.000 2
127 12 12 GLN HG3 H 2.439 0.000 2
128 12 12 GLN HE21 H 7.491 0.000 2
129 12 12 GLN HE22 H 6.728 0.000 2
130 12 12 GLN CA C 52.602 0.000 1
131 12 12 GLN CB C 26.388 0.004 1
132 12 12 GLN CG C 31.420 0.000 1
133 12 12 GLN N N 113.085 0.000 1
134 12 12 GLN NE2 N 110.194 0.000 1
135 13 13 AIB H H 7.791 0.000 1
136 13 13 AIB CB1 C 24.065 0.000 1
137 13 13 AIB CB2 C 25.769 0.000 1
138 13 13 AIB N N 131.447 0.000 1
139 13 13 AIB HB11 H 1.672 0.000 2
140 13 13 AIB HB12 H 1.672 0.000 2
141 13 13 AIB HB13 H 1.672 0.000 2
142 13 13 AIB HB21 H 1.579 0.000 2
143 13 13 AIB HB22 H 1.579 0.000 2
144 13 13 AIB HB23 H 1.579 0.000 2
145 14 14 HYP HB2 H 2.014 0.000 2
146 14 14 HYP HB3 H 2.485 0.000 2
147 14 14 HYP HD22 H 3.635 0.000 2
148 14 14 HYP HD23 H 3.835 0.000 2
149 14 14 HYP CB C 36.990 0.000 1
150 14 14 HYP CD C 56.561 0.000 1
151 15 15 AIB H H 8.158 0.000 1
152 15 15 AIB CB1 C 23.222 0.000 1
153 15 15 AIB CB2 C 24.961 0.000 1
154 15 15 AIB N N 129.024 0.000 1
155 15 15 AIB HB11 H 1.641 0.000 2
156 15 15 AIB HB12 H 1.641 0.000 2
157 15 15 AIB HB13 H 1.641 0.000 2
158 15 15 AIB HB21 H 1.532 0.000 2
159 15 15 AIB HB22 H 1.532 0.000 2
160 15 15 AIB HB23 H 1.532 0.000 2
161 16 16 PRO HA H 4.348 0.000 1
162 16 16 PRO HB2 H 0.987 0.000 2
163 16 16 PRO HB3 H 1.947 0.000 2
164 16 16 PRO HD2 H 3.985 0.000 2
165 16 16 PRO HD3 H 3.769 0.000 2
166 16 16 PRO CA C 62.382 0.000 1
167 16 16 PRO CB C 28.716 0.013 1
168 16 16 PRO CD C 48.423 0.000 1
169 17 17 PHL H H 7.180 0.000 1
170 17 17 PHL H2 H 3.748 0.000 1
171 17 17 PHL HA H 4.210 0.000 1
172 17 17 PHL HB2 H 2.673 0.000 2
173 17 17 PHL HB3 H 3.183 0.000 2
174 17 17 PHL HD1 H 7.449 0.000 1
175 17 17 PHL HD2 H 7.449 0.000 1
176 17 17 PHL HE1 H 7.360 0.000 1
177 17 17 PHL HE2 H 7.360 0.000 1
178 17 17 PHL HZ H 7.134 0.000 1
179 17 17 PHL C C 64.279 0.000 1
180 17 17 PHL CA C 53.457 0.000 1
181 17 17 PHL CB C 37.072 0.015 1
182 17 17 PHL CD1 C 129.971 0.000 1
183 17 17 PHL CE1 C 128.251 0.000 1
184 17 17 PHL CZ C 121.242 0.000 1
185 17 17 PHL N N 118.004 0.000 1
stop_
save_
########################
# Coupling constants #
########################
save_J_values_set_1
_Saveframe_category coupling_constants
_Details .
loop_
_Sample_label
$Sample_1
stop_
_Sample_conditions_label $Ex-cond_1
_Spectrometer_frequency_1H 600
_Mol_system_component_name 'Zervamicin IIB'
_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 TRP H 2 TRP HA 5.0 . . 0.5
2 3JHNHA 3 ILE H 3 ILE HA 5.7 . . 0.5
3 3JHNHA 4 GLN H 4 GLN HA 4.5 . . 0.5
4 3JHNHA 6 ILE H 6 ILE HA 5.0 . . 0.5
5 3JHNHA 7 THR H 7 THR HA 5.3 . . 0.5
6 3JHNHA 9 LEU H 9 LEU HA 6.2 . . 0.5
7 3JHNHA 12 GLN H 12 GLN HA 8.5 . . 0.5
8 3JHNHA 17 PHL H 17 PHL HA 9.5 . . 0.5
stop_
save_