data_20091
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
RSV_1nal
;
_BMRB_accession_number 20091
_BMRB_flat_file_name bmr20091.str
_Entry_type new
_Submission_date 2009-08-13
_Accession_date 2009-08-13
_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 Fairlie David . .
2 Hoang Huy . .
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" 76
"coupling constants" 12
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2011-03-17 update BMRB 'PDBj annotated the coordinate file'
2010-10-13 original author 'original release'
stop_
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'Downsizing human, bacterial, and viral proteins to short water-stable alpha helices that maintain biological potency'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 20543141
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Harrisona Rosemary S. .
2 Shepherda Nicholas E. .
3 Hoanga Huy N. .
4 Ruiz-Gomeza Gloria . .
5 Hilla Timothy A. .
6 Drivera Russell W. .
7 Desaib Vishal S. .
8 Youngb Paul R. .
9 Abbenantea Giovanni . .
10 Fairliea David P. .
stop_
_Journal_abbreviation 'Proc. Natl. Acad. Sci. U. S. A.'
_Journal_volume 107
_Journal_issue 26
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 11686
_Page_last 11691
_Year 2010
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name 'rsv analogue'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'Amino Acid' $rsv_analogue
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_rsv_analogue
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common rsv_analogue
_Molecular_mass .
_Mol_thiol_state 'not present'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 12
_Mol_residue_sequence FKDEFDKSIRDV
loop_
_Residue_seq_code
_Residue_label
1 PHE 2 LYS 3 ASP 4 GLU 5 PHE
6 ASP 7 LYS 8 SER 9 ILE 10 ARG
11 ASP 12 VAL
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
$rsv_analogue . . . . . .
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
$rsv_analogue 'recombinant technology' . . . . .
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
$rsv_analogue 2 mM 'natural abundance'
H2O 90 % 'natural abundance'
D2O 10 % 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_X-PLOR_NIH
_Saveframe_category software
_Name X-PLOR_NIH
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Schwieters, Kuszewski, Tjandra and Clore' . .
stop_
loop_
_Task
'geometry optimization'
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_NOESY_1
_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
temperature 288 . K
pH 4.5 . pH
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 0.0 internal direct . . . 1.00000
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 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 'Amino Acid'
_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 PHE H H 8.490 0.013 1
2 1 1 PHE HA H 4.480 0.013 1
3 1 1 PHE HB2 H 3.661 0.013 2
4 1 1 PHE HB3 H 3.532 0.013 2
5 2 2 LYS H H 8.431 0.013 1
6 2 2 LYS HA H 3.622 0.013 1
7 2 2 LYS HB2 H 1.821 0.013 2
8 2 2 LYS HB3 H 1.718 0.013 2
9 2 2 LYS HD2 H 1.622 0.013 2
10 2 2 LYS HD3 H 1.488 0.013 2
11 2 2 LYS HE2 H 3.384 0.013 1
12 2 2 LYS HG2 H 1.148 0.013 2
13 2 2 LYS HG3 H 1.148 0.013 2
14 2 2 LYS HZ H 3.757 0.013 1
15 3 3 ASP H H 8.129 0.013 1
16 3 3 ASP HA H 4.347 0.013 1
17 3 3 ASP HB2 H 2.770 0.013 2
18 3 3 ASP HB3 H 2.719 0.013 2
19 4 4 GLU H H 7.624 0.013 1
20 4 4 GLU HA H 4.001 0.013 1
21 4 4 GLU HB2 H 2.436 0.013 2
22 4 4 GLU HB3 H 2.340 0.013 2
23 4 4 GLU HG2 H 1.962 0.013 2
24 4 4 GLU HG3 H 1.924 0.013 2
25 5 5 PHE H H 8.513 0.013 1
26 5 5 PHE HA H 3.918 0.013 1
27 5 5 PHE HB2 H 2.360 0.013 2
28 5 5 PHE HB3 H 2.148 0.013 2
29 5 5 PHE HD1 H 7.149 0.013 1
30 5 5 PHE HD2 H 7.149 0.013 1
31 5 5 PHE HE1 H 7.321 0.013 1
32 5 5 PHE HE2 H 7.321 0.013 1
33 5 5 PHE HZ H 7.389 0.013 1
34 6 6 ASP H H 8.943 0.013 1
35 6 6 ASP HA H 4.347 0.013 1
36 6 6 ASP HB2 H 2.680 0.013 2
37 6 6 ASP HB3 H 2.680 0.013 2
38 7 7 LYS H H 7.508 0.013 1
39 7 7 LYS HA H 4.097 0.013 1
40 7 7 LYS HB2 H 1.949 0.013 2
41 7 7 LYS HB3 H 1.853 0.013 2
42 7 7 LYS HD2 H 1.526 0.013 2
43 7 7 LYS HD3 H 1.334 0.013 2
44 7 7 LYS HE2 H 2.513 0.013 1
45 7 7 LYS HG2 H 1.141 0.013 2
46 7 7 LYS HG3 H 1.141 0.013 2
47 7 7 LYS HZ H 3.635 0.013 1
48 8 8 SER H H 7.724 0.013 1
49 8 8 SER HA H 4.104 0.013 1
50 8 8 SER HB2 H 3.873 0.013 2
51 8 8 SER HB3 H 3.873 0.013 2
52 9 9 ILE H H 7.265 0.013 1
53 9 9 ILE HA H 3.770 0.013 1
54 9 9 ILE HB H 1.770 0.013 1
55 9 9 ILE HD1 H 0.596 0.013 1
56 9 9 ILE HG12 H 1.186 0.013 2
57 9 9 ILE HG13 H 1.186 0.013 2
58 9 9 ILE HG2 H 0.750 0.013 1
59 10 10 ARG H H 7.541 0.013 1
60 10 10 ARG HA H 4.110 0.013 1
61 10 10 ARG HB2 H 1.872 0.013 2
62 10 10 ARG HB3 H 1.795 0.013 2
63 10 10 ARG HD2 H 3.194 0.013 2
64 10 10 ARG HD3 H 3.167 0.013 2
65 10 10 ARG HE H 7.292 0.013 1
66 10 10 ARG HG2 H 1.725 0.013 2
67 10 10 ARG HG3 H 1.616 0.013 2
68 11 11 ASP H H 8.068 0.013 1
69 11 11 ASP HA H 4.706 0.013 1
70 11 11 ASP HB2 H 2.924 0.013 2
71 11 11 ASP HB3 H 2.642 0.013 2
72 12 12 VAL H H 7.494 0.013 1
73 12 12 VAL HA H 4.048 0.013 1
74 12 12 VAL HB H 2.150 0.013 1
75 12 12 VAL HG1 H 0.978 0.013 2
76 12 12 VAL HG2 H 0.978 0.013 2
stop_
save_
########################
# Coupling constants #
########################
save_coupling_constant_list_1
_Saveframe_category coupling_constants
_Details .
loop_
_Experiment_label
'2D 1H-1H NOESY'
stop_
_Sample_conditions_label $sample_conditions_1
_Spectrometer_frequency_1H 600
_Mol_system_component_name 'Amino Acid'
_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 1 PHE H 1 PHE HA 4.0 . . .
2 3JHNHA 2 LYS H 2 LYS HA 2.2 . . .
3 3JHNHA 3 ASP H 3 ASP HA 3.5 . . .
4 3JHNHA 4 GLU H 4 GLU HA 6.0 . . .
5 3JHNHA 5 PHE H 5 PHE HA 4.0 . . .
6 3JHNHA 6 ASP H 6 ASP HA 3.7 . . .
7 3JHNHA 7 LYS H 7 LYS HA 5.1 . . .
8 3JHNHA 8 SER H 8 SER HA 2.6 . . .
9 3JHNHA 9 ILE H 9 ILE HA 6.0 . . .
10 3JHNHA 10 ARG H 10 ARG HA 5.7 . . .
11 3JHNHA 11 ASP H 11 ASP HA 6.3 . . .
12 3JHNHA 12 VAL H 12 VAL HA 7.5 . . .
stop_
save_