data_6151
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Structure of Transportan in phospholipid bicellar solution
;
_BMRB_accession_number 6151
_BMRB_flat_file_name bmr6151.str
_Entry_type original
_Submission_date 2004-03-19
_Accession_date 2004-03-19
_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 Barany-Wallje E. . .
2 Andersson A. . .
3 Maler L. . .
4 Graslund A. . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 157
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2008-07-16 update BMRB 'Updating non-standard residue'
stop_
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'NMR solution Structure and position of transportan in neutral phospholipid bicelles'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 15178334
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Barany-Wallje E. . .
2 Andersson A. . .
3 Graslund A. . .
4 Maler L. . .
stop_
_Journal_abbreviation 'FEBS Lett.'
_Journal_volume 567
_Journal_issue 2-3
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 265
_Page_last 269
_Year 2004
_Details .
loop_
_Keyword
'TRANSPORT PROTEIN'
stop_
save_
##################################
# Molecular system description #
##################################
save_system_Transportan
_Saveframe_category molecular_system
_Mol_system_name 'Transportan in bicellar solution with [DMPC]/[DHPC]=0.33'
_Abbreviation_common Transportan
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
Transportan $Transportan
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state monomer
_System_paramagnetic no
_System_thiol_state 'not present'
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_Transportan
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common Transportan
_Abbreviation_common Transportan
_Molecular_mass .
_Mol_thiol_state 'not present'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 27
_Mol_residue_sequence
;
GWTLNSAGYLLGKINLKALA
ALAKKIX
;
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 1 GLY 2 2 TRP 3 3 THR 4 4 LEU 5 5 ASN
6 6 SER 7 7 ALA 8 8 GLY 9 9 TYR 10 10 LEU
11 11 LEU 12 12 GLY 13 13 LYS 14 14 ILE 15 15 ASN
16 16 LEU 17 17 LYS 18 18 ALA 19 19 LEU 20 20 ALA
21 21 ALA 22 22 LEU 23 23 ALA 24 24 LYS 25 25 LYS
26 26 ILE 27 27 LEU_NH2
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2013-11-03
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
PDB 1SMZ "Structure Of Transportan In Phospholipid Bicellar Solution" 96.30 27 100.00 100.00 6.68e-07
stop_
save_
######################
# Polymer residues #
######################
save_LEU_NH2
_Saveframe_category polymer_residue
_Mol_type non-polymer
_Name_common L-LEUCINAMIDE
_Abbreviation_common LEU-NH2
_BMRB_code LEU_NH2
_PDB_code CLE
_Standard_residue_derivative LEU
loop_
_Mol_label
_Residue_seq_code
$Transportan 27
stop_
_Molecular_mass .
_Mol_paramagnetic no
_Details .
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 . ?
CB CB C . 0 . ?
CG CG C . 0 . ?
CD1 CD1 C . 0 . ?
CD2 CD2 C . 0 . ?
C C C . 0 . ?
O O O . 0 . ?
NT N2 N . 0 . ?
HT1 1HN2 H . 0 . ?
HT2 2HN2 H . 0 . ?
H H H . 0 . ?
HA HA H . 0 . ?
HB2 HB1 H . 0 . ?
HB3 HB2 H . 0 . ?
HG HG H . 0 . ?
HD11 1HD2 H . 0 . ?
HD12 2HD2 H . 0 . ?
HD13 3HD2 H . 0 . ?
HD21 1HD1 H . 0 . ?
HD22 2HD1 H . 0 . ?
HD23 3HD1 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 CA CB ? ?
SING CA C ? ?
SING CA HA ? ?
SING CB CG ? ?
SING CB HB2 ? ?
SING CB HB3 ? ?
SING CG CD1 ? ?
SING CG CD2 ? ?
SING CG HG ? ?
SING CD1 HD11 ? ?
SING CD1 HD12 ? ?
SING CD1 HD13 ? ?
SING CD2 HD21 ? ?
SING CD2 HD22 ? ?
SING CD2 HD23 ? ?
DOUB C O ? ?
SING C NT ? ?
SING NT HT1 ? ?
SING NT HT2 ? ?
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
_Details
$Transportan . . . . . . 'This sequence does not occur naturally.'
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
$Transportan 'chemical synthesis' . . . . .
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type bicelles
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$Transportan 1 mM .
[DMPC]/[PHPC]=0.33 300 mM .
'phosphate buffer' 50 mM .
H2O 90 % .
D2O 10 % .
stop_
save_
############################
# Computer software used #
############################
save_DYANA
_Saveframe_category software
_Name DYANA
_Version 1.5
loop_
_Task
'structure solution'
stop_
_Details 'Wuthrich, K. et al'
save_
save_FELIX
_Saveframe_category software
_Name FELIX
_Version 2000.1
loop_
_Task
processing
stop_
_Details Accelrys
save_
save_VNMR
_Saveframe_category software
_Name VNMR
_Version '6.1 A'
loop_
_Task
collection
stop_
_Details Varian
save_
save_PROCHECK
_Saveframe_category software
_Name PROCHECK
_Version .
loop_
_Task
'data analysis'
stop_
_Details 'Laskowski, R.A. et al'
save_
save_SUPPOSE
_Saveframe_category software
_Name SUPPOSE
_Version .
loop_
_Task
refinement
stop_
_Details 'Smith, J.'
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model INOVA
_Field_strength 800
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_2D_NOESY_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D NOESY'
_Sample_label $sample_1
save_
save_2D_TOCSY_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D TOCSY'
_Sample_label $sample_1
save_
#######################
# Sample conditions #
#######################
save_sample_cond_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH 5.6 . n/a
temperature 310 . K
pressure 1 . atm
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
_Indirect_shift_ratio
_Indirect_shift_ratio_citation_label
_Correction_value_citation_label
TSPA H 1 'methyl protons' ppm 0 internal . . . . 1.0 $entry_citation $entry_citation
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_chemical_shift_set_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_cond_1
_Chem_shift_reference_set_label $chemical_shift_reference
_Mol_system_component_name Transportan
_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 3.85 0.02 2
2 2 2 TRP H H 7.47 0.02 1
3 2 2 TRP HD1 H 7.33 0.02 3
4 2 2 TRP HE1 H 10.23 0.02 3
5 2 2 TRP HE3 H 7.53 0.02 3
6 2 2 TRP HZ2 H 7.41 0.02 3
7 2 2 TRP HZ3 H 6.96 0.02 3
8 2 2 TRP HH2 H 7.04 0.02 3
9 2 2 TRP HA H 4.74 0.02 1
10 2 2 TRP HB2 H 3.22 0.02 2
11 2 2 TRP HB3 H 3.19 0.02 2
12 3 3 THR H H 8.02 0.02 1
13 3 3 THR HG2 H 1.15 0.02 1
14 3 3 THR HA H 4.36 0.02 1
15 3 3 THR HB H 4.44 0.02 1
16 4 4 LEU H H 8.52 0.02 1
17 4 4 LEU HB3 H 1.74 0.02 2
18 4 4 LEU HD1 H 0.96 0.02 2
19 4 4 LEU HD2 H 0.90 0.02 2
20 4 4 LEU HG H 1.64 0.02 1
21 4 4 LEU HA H 4.17 0.02 1
22 4 4 LEU HB2 H 1.66 0.02 2
23 5 5 ASN H H 8.27 0.02 1
24 5 5 ASN HD21 H 7.59 0.02 2
25 5 5 ASN HD22 H 6.88 0.02 2
26 5 5 ASN HA H 4.55 0.02 1
27 5 5 ASN HB2 H 2.80 0.02 2
28 6 6 SER H H 8.15 0.02 1
29 6 6 SER HB3 H 3.90 0.02 2
30 6 6 SER HA H 4.38 0.02 1
31 6 6 SER HB2 H 3.96 0.02 2
32 7 7 ALA H H 8.13 0.02 1
33 7 7 ALA HA H 4.20 0.02 1
34 7 7 ALA HB H 1.45 0.02 1
35 8 8 GLY H H 8.30 0.02 1
36 8 8 GLY HA2 H 3.96 0.02 2
37 8 8 GLY HA3 H 3.74 0.02 2
38 9 9 TYR H H 7.92 0.02 1
39 9 9 TYR HB3 H 3.08 0.02 2
40 9 9 TYR HD1 H 7.13 0.02 1
41 9 9 TYR HD2 H 7.13 0.02 1
42 9 9 TYR HE1 H 6.84 0.02 1
43 9 9 TYR HE2 H 6.84 0.02 1
44 9 9 TYR HA H 4.36 0.02 1
45 9 9 TYR HB2 H 3.13 0.02 2
46 10 10 LEU H H 7.79 0.02 1
47 10 10 LEU HD1 H 0.89 0.02 2
48 10 10 LEU HD2 H 0.91 0.02 2
49 10 10 LEU HG H 1.54 0.02 1
50 10 10 LEU HA H 3.94 0.02 1
51 10 10 LEU HB2 H 1.82 0.02 2
52 11 11 LEU H H 7.93 0.02 1
53 11 11 LEU HB3 H 1.59 0.02 2
54 11 11 LEU HD1 H 0.89 0.02 2
55 11 11 LEU HD2 H 0.92 0.02 2
56 11 11 LEU HG H 1.53 0.02 1
57 11 11 LEU HA H 4.23 0.02 1
58 11 11 LEU HB2 H 1.83 0.02 2
59 12 12 GLY H H 7.80 0.02 1
60 12 12 GLY HA2 H 3.89 0.02 2
61 13 13 LYS H H 7.63 0.02 1
62 13 13 LYS HB3 H 1.71 0.02 2
63 13 13 LYS HG2 H 1.51 0.02 2
64 13 13 LYS HG3 H 1.46 0.02 2
65 13 13 LYS HD2 H 1.60 0.02 1
66 13 13 LYS HD3 H 1.60 0.02 1
67 13 13 LYS HE2 H 3.00 0.02 1
68 13 13 LYS HE3 H 3.00 0.02 1
69 13 13 LYS HA H 4.13 0.02 1
70 13 13 LYS HB2 H 2.03 0.02 2
71 14 14 ILE H H 8.02 0.02 1
72 14 14 ILE HG2 H 0.91 0.02 1
73 14 14 ILE HG12 H 1.67 0.02 2
74 14 14 ILE HG13 H 1.15 0.02 2
75 14 14 ILE HD1 H 0.85 0.02 1
76 14 14 ILE HA H 4.07 0.02 1
77 14 14 ILE HB H 1.81 0.02 1
78 15 15 ASN H H 7.86 0.02 1
79 15 15 ASN HB3 H 2.92 0.02 2
80 15 15 ASN HD21 H 7.78 0.02 2
81 15 15 ASN HD22 H 6.89 0.02 2
82 15 15 ASN HA H 4.82 0.02 1
83 15 15 ASN HB2 H 3.04 0.02 2
84 16 16 LEU H H 8.77 0.02 1
85 16 16 LEU HB3 H 1.83 0.02 2
86 16 16 LEU HD1 H 0.98 0.02 2
87 16 16 LEU HD2 H 0.88 0.02 2
88 16 16 LEU HG H 1.60 0.02 4
89 16 16 LEU HA H 4.03 0.02 1
90 16 16 LEU HB2 H 1.60 0.02 4
91 17 17 LYS H H 8.23 0.02 1
92 17 17 LYS HB3 H 1.88 0.02 2
93 17 17 LYS HG2 H 1.51 0.02 2
94 17 17 LYS HG3 H 1.45 0.02 2
95 17 17 LYS HD2 H 1.60 0.02 2
96 17 17 LYS HD3 H 1.73 0.02 2
97 17 17 LYS HA H 4.02 0.02 1
98 17 17 LYS HB2 H 1.94 0.02 2
99 18 18 ALA H H 7.88 0.02 1
100 18 18 ALA HA H 4.23 0.02 1
101 18 18 ALA HB H 1.50 0.02 1
102 19 19 LEU H H 7.87 0.02 1
103 19 19 LEU HB3 H 1.71 0.02 2
104 19 19 LEU HD1 H 0.92 0.02 2
105 19 19 LEU HD2 H 0.82 0.02 2
106 19 19 LEU HG H 1.28 0.02 1
107 19 19 LEU HA H 3.94 0.02 1
108 19 19 LEU HB2 H 1.88 0.02 2
109 20 20 ALA H H 8.37 0.02 1
110 20 20 ALA HA H 3.97 0.02 1
111 20 20 ALA HB H 1.52 0.02 1
112 21 21 ALA H H 7.78 0.02 1
113 21 21 ALA HA H 4.12 0.02 1
114 21 21 ALA HB H 1.54 0.02 1
115 22 22 LEU H H 7.91 0.02 1
116 22 22 LEU HB3 H 1.73 0.02 2
117 22 22 LEU HD1 H 0.91 0.02 2
118 22 22 LEU HD2 H 0.96 0.02 2
119 22 22 LEU HG H 1.67 0.02 1
120 22 22 LEU HA H 4.14 0.02 1
121 22 22 LEU HB2 H 1.83 0.02 2
122 23 23 ALA H H 8.40 0.02 1
123 23 23 ALA HA H 3.89 0.02 1
124 23 23 ALA HB H 1.46 0.02 1
125 24 24 LYS H H 8.02 0.02 1
126 24 24 LYS HB3 H 1.91 0.02 2
127 24 24 LYS HG2 H 1.46 0.02 2
128 24 24 LYS HG3 H 1.53 0.02 2
129 24 24 LYS HD2 H 1.60 0.02 2
130 24 24 LYS HD3 H 1.72 0.02 2
131 24 24 LYS HE2 H 3.00 0.02 2
132 24 24 LYS HE3 H 2.89 0.02 2
133 24 24 LYS HA H 3.92 0.02 2
134 24 24 LYS HB2 H 1.94 0.02 2
135 25 25 LYS H H 7.63 0.02 1
136 25 25 LYS HB3 H 1.81 0.02 2
137 25 25 LYS HG2 H 1.38 0.02 1
138 25 25 LYS HG3 H 1.38 0.02 1
139 25 25 LYS HD2 H 1.60 0.02 1
140 25 25 LYS HD3 H 1.60 0.02 1
141 25 25 LYS HE2 H 2.96 0.02 2
142 25 25 LYS HE3 H 2.81 0.02 2
143 25 25 LYS HZ H 7.12 0.02 2
144 25 25 LYS HA H 4.31 0.02 1
145 25 25 LYS HB2 H 1.91 0.02 2
146 26 26 ILE H H 7.49 0.02 1
147 26 26 ILE HG12 H 1.15 0.02 2
148 26 26 ILE HG13 H 1.67 0.02 2
149 26 26 ILE HD1 H 0.85 0.02 1
150 26 26 ILE HA H 4.01 0.02 1
151 26 26 ILE HB H 1.96 0.02 1
152 27 27 LEU_NH2 H H 7.79 0.02 1
153 27 27 LEU_NH2 HD1 H 0.88 0.02 2
154 27 27 LEU_NH2 HD2 H 0.88 0.02 2
155 27 27 LEU_NH2 HG H 1.54 0.02 1
156 27 27 LEU_NH2 HA H 4.00 0.02 1
157 27 27 LEU_NH2 HB2 H 1.82 0.02 2
stop_
save_