data_50152
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Coat protein of filamentous bacteriophage IKe (fIKE); backbone chemical shifts assignment by 4D Non-uniformly sampled CANCOCX
;
_BMRB_accession_number 50152
_BMRB_flat_file_name bmr50152.str
_Entry_type original
_Submission_date 2020-01-07
_Accession_date 2020-01-07
_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 Porat Gal . .
2 Goldbourt Amir . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"13C chemical shifts" 201
"15N chemical shifts" 36
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2020-08-20 update author 'update assignments, etc.'
2020-07-01 original author 'original release'
stop_
_Original_release_date 2020-01-08
save_
#############################
# Citation for this entry #
#############################
save_citations_1
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
Nonuniformly sampled exclusively-13C/15N 4D solid-state NMR experiments: Assignment and characterization of IKe phage capsid
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 32603513
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Porat Gal . .
2 Lusky Orr S. .
3 Dayan Nir . .
4 Goldbourt Amir . .
stop_
_Journal_abbreviation 'Magn. Reson. Chem.'
_Journal_name_full 'Magnetic resonance in chemistry : MRC'
_Journal_volume .
_Journal_issue .
_Journal_ISSN 1097-458X
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first .
_Page_last .
_Year 2020
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly_1
_Saveframe_category molecular_system
_Mol_system_name 'IKe capsid'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
g8p $entity_1
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state ?
_System_paramagnetic no
_System_thiol_state .
_Database_query_date .
_Details 'multimer comprising pentamers separated by specific rise (16.77A) and twist (38.52 deg)'
save_
########################
# Monomeric polymers #
########################
save_entity_1
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common 'fIKE Coat Protein'
_Molecular_mass .
_Mol_thiol_state 'not present'
loop_
_Biological_function
virus
stop_
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 53
_Mol_residue_sequence
;
AEPNAATNYATEAMDSLKTQ
AIDLISQTWPVVTTVVVAGL
VIRLFKKFSSKAV
;
loop_
_Residue_seq_code
_Residue_label
1 ALA 2 GLU 3 PRO 4 ASN 5 ALA
6 ALA 7 THR 8 ASN 9 TYR 10 ALA
11 THR 12 GLU 13 ALA 14 MET 15 ASP
16 SER 17 LEU 18 LYS 19 THR 20 GLN
21 ALA 22 ILE 23 ASP 24 LEU 25 ILE
26 SER 27 GLN 28 THR 29 TRP 30 PRO
31 VAL 32 VAL 33 THR 34 THR 35 VAL
36 VAL 37 VAL 38 ALA 39 GLY 40 LEU
41 VAL 42 ILE 43 ARG 44 LEU 45 PHE
46 LYS 47 LYS 48 PHE 49 SER 50 SER
51 LYS 52 ALA 53 VAL
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date .
save_
####################
# Natural source #
####################
save_natural_source_1
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
_Gene_mnemonic
$entity_1 inovirus 10861 Viruses . inovirus . 'gene VIII'
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source_1
_Saveframe_category experimental_source
loop_
_Mol_label
_Production_method
_Host_organism_name_common
_Genus
_Species
_Strain
_Vector_name
$entity_1 'purified from the natural source' . . . . .
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type 'precipitated solid'
_Details 'precipitated from by adding 5% (w/v) of PEG 8000 and 10 mM MgCl2 to a 10mM TRIS buffer pH 8.0'
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Concentration_min_value
_Concentration_max_value
_Isotopic_labeling
$entity_1 250 mg/mL 200 300 '[U-100% 13C; U-100% 15N]'
stop_
save_
save_sample_2
_Saveframe_category sample
_Sample_type 'precipitated solid'
_Details
;
precipitated from by adding 5% (w/v) of PEG 8000 and 10 mM MgCl2 to a 10mM TRIS buffer pH 8.0;
Isotopic labeling: 1-13C-glucose & U-100% 15N.
;
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Concentration_min_value
_Concentration_max_value
_Isotopic_labeling
$entity_1 250 mg/mL 200 300 '[U-100% 13C; U-100% 15N]'
stop_
save_
############################
# Computer software used #
############################
save_software_1_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_software_2_NMRbox
_Saveframe_category software
_Name NMRbox
_Version .
loop_
_Vendor
_Address
_Electronic_address
'UConn Health Center' . .
stop_
loop_
_Task
'virtual machine'
stop_
_Details .
save_
save_software_3_SPARKY
_Saveframe_category software
_Name SPARKY
_Version .
loop_
_Vendor
_Address
_Electronic_address
Goddard . .
stop_
loop_
_Task
'data analysis'
stop_
_Details .
save_
save_software_4_TALOS
_Saveframe_category software
_Name TALOS
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Cornilescu, Delaglio and Bax' . .
stop_
loop_
_Task
'secondary structure prediction'
stop_
_Details .
save_
save_software_5_SMILE
_Saveframe_category software
_Name SMILE
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Ying, Delaglio, Torchia, and Bax' . .
stop_
loop_
_Task
processing
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_Field_strength 600
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_4D_CANCOCX_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '4D CANCOCX'
_Sample_label $sample_1
save_
save_2D_J-based_zfr-INADEQUATE_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D J-based zfr-INADEQUATE'
_Sample_label $sample_1
save_
save_2D_RFDR_3ms_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D RFDR 3ms'
_Sample_label $sample_1
save_
save_2D_RFDR_8ms_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D RFDR 8ms'
_Sample_label $sample_1
save_
save_2D_DARR_15ms_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D DARR 15ms'
_Sample_label $sample_1
save_
save_2D_DARR_100ms_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D DARR 100ms'
_Sample_label $sample_1
save_
save_2D_DARR_350ms_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D DARR 350ms'
_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
pH 8.0 . pH
temperature 263 15 K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chem_shift_reference_1_ref1
_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
adamantane C 13 'methylene carbons' ppm 40.48 external direct cylindrical 'separate tube (no insert) similar to the experimental sample tube' 'magic angle' 0.251449528
'[15N] ammonium chloride' N 15 nitrogen ppm 39.27 external direct cylindrical 'separate tube (no insert) similar to the experimental sample tube' 'magic angle' 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_chemical_shifts_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'4D CANCOCX'
'2D J-based zfr-INADEQUATE'
'2D RFDR 3ms'
'2D RFDR 8ms'
'2D DARR 15ms'
'2D DARR 100ms'
'2D DARR 350ms'
stop_
loop_
_Sample_label
$sample_1
$sample_2
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chem_shift_reference_1_ref1
_Mol_system_component_name g8p
_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 ALA C C 174.8 . 1
2 1 1 ALA CA C 51.89 . 1
3 1 1 ALA CB C 19.83 . 1
4 2 2 GLU C C 179.3 . 1
5 2 2 GLU CA C 54.4 . 1
6 2 2 GLU CG C 35.8 . 1
7 3 3 PRO C C 175.5 . 1
8 3 3 PRO CA C 63.52 . 1
9 3 3 PRO CB C 32.12 . 1
10 3 3 PRO CG C 27.57 . 1
11 3 3 PRO CD C 50.75 . 1
12 4 4 ASN C C 175.4 . 1
13 4 4 ASN CA C 53.2 . 1
14 4 4 ASN CB C 38.84 . 1
15 4 4 ASN CG C 177.7 . 1
16 5 5 ALA C C 177.0 . 1
17 5 5 ALA CA C 57.1 . 1
18 5 5 ALA CB C 19.75 . 1
19 6 6 ALA C C 175.4 . 1
20 6 6 ALA CA C 53.49 . 1
21 6 6 ALA CB C 19.39 . 1
22 6 6 ALA N N 120.0 . 1
23 8 8 ASN C C 177.8 . 1
24 8 8 ASN CA C 52.9 . 1
25 8 8 ASN CB C 38.94 . 1
26 8 8 ASN CG C 177.1 . 1
27 9 9 TYR C C 178.3 . 1
28 9 9 TYR CA C 60.73 . 1
29 9 9 TYR CB C 37.28 . 1
30 9 9 TYR CG C 129.7 . 1
31 9 9 TYR CD1 C 133.2 . 1
32 9 9 TYR CD2 C 133.5 . 1
33 9 9 TYR CE1 C 118.7 . 1
34 9 9 TYR CE2 C 118.0 . 1
35 9 9 TYR CZ C 157.7 . 1
36 10 10 ALA C C 179.0 . 1
37 10 10 ALA CA C 54.83 . 1
38 10 10 ALA CB C 18.41 . 1
39 10 10 ALA N N 121.8 . 1
40 11 11 THR C C 177.2 . 1
41 11 11 THR CA C 66.27 . 1
42 11 11 THR CB C 68.36 . 1
43 11 11 THR CG2 C 21.79 . 1
44 11 11 THR N N 115.2 . 1
45 12 12 GLU C C 179.3 . 1
46 12 12 GLU CA C 59.54 . 1
47 12 12 GLU CB C 29.41 . 1
48 12 12 GLU CG C 35.68 . 1
49 12 12 GLU CD C 179.3 . 1
50 13 13 ALA C C 179.8 . 1
51 13 13 ALA CA C 55.12 . 1
52 13 13 ALA CB C 19.83 . 1
53 14 14 MET C C 179.0 . 1
54 14 14 MET CA C 57.06 . 1
55 14 14 MET CB C 30.47 . 1
56 14 14 MET N N 117.9 . 1
57 15 15 ASP C C 179.0 . 1
58 15 15 ASP CA C 57.59 . 1
59 15 15 ASP CB C 41.08 . 1
60 15 15 ASP CG C 181.0 . 1
61 15 15 ASP N N 121.3 . 1
62 16 16 SER C C 177.7 . 1
63 16 16 SER CA C 61.12 . 1
64 16 16 SER CB C 63.24 . 1
65 16 16 SER N N 116.1 . 1
66 17 17 LEU C C 177.9 . 1
67 17 17 LEU CA C 58.11 . 1
68 17 17 LEU CB C 43.29 . 1
69 17 17 LEU CG C 26.84 . 1
70 17 17 LEU CD1 C 24.02 . 1
71 17 17 LEU N N 121.9 . 1
72 18 18 LYS C C 178.2 . 1
73 18 18 LYS CA C 61.02 . 1
74 18 18 LYS CB C 32.3 . 1
75 18 18 LYS CG C 25.43 . 1
76 18 18 LYS CD C 29.51 . 1
77 18 18 LYS CE C 41.89 . 1
78 18 18 LYS N N 119.6 . 1
79 19 19 THR C C 177.1 . 1
80 19 19 THR CA C 66.77 . 1
81 19 19 THR CB C 68.94 . 1
82 19 19 THR CG2 C 21.98 . 1
83 19 19 THR N N 114.6 . 1
84 20 20 GLN C C 179.3 . 1
85 20 20 GLN CA C 59.4 . 1
86 20 20 GLN CB C 29.42 . 1
87 20 20 GLN CG C 36.5 . 1
88 20 20 GLN CD C 183.6 . 1
89 20 20 GLN N N 121.0 . 1
90 21 21 ALA C C 178.5 . 1
91 21 21 ALA CA C 55.73 . 1
92 21 21 ALA CB C 17.57 . 1
93 21 21 ALA N N 123.5 . 1
94 22 22 ILE C C 179.2 . 1
95 22 22 ILE CA C 65.91 . 1
96 22 22 ILE CB C 38.16 . 1
97 22 22 ILE CG1 C 30.29 . 1
98 22 22 ILE CG2 C 17.19 . 1
99 22 22 ILE CD1 C 14.04 . 1
100 22 22 ILE N N 118.8 . 1
101 23 23 ASP C C 179.0 . 1
102 23 23 ASP CA C 57.44 . 1
103 23 23 ASP CB C 41.08 . 1
104 23 23 ASP N N 120.9 . 1
105 24 24 LEU C C 181.0 . 1
106 24 24 LEU CA C 58.3 . 1
107 24 24 LEU CB C 41.91 . 1
108 24 24 LEU CG C 27.72 . 1
109 24 24 LEU N N 121.5 . 1
110 25 25 ILE C C 178.9 . 1
111 25 25 ILE CA C 66.76 . 1
112 25 25 ILE CB C 38.33 . 1
113 25 25 ILE CG1 C 29.59 . 1
114 25 25 ILE CG2 C 18.37 . 1
115 25 25 ILE CD1 C 14.61 . 1
116 25 25 ILE N N 124.4 . 1
117 26 26 SER C C 175.9 . 1
118 26 26 SER CA C 62.24 . 1
119 26 26 SER CB C 62.94 . 1
120 26 26 SER N N 116.7 . 1
121 27 27 GLN C C 177.4 . 1
122 27 27 GLN CA C 56.55 . 1
123 27 27 GLN CB C 28.8 . 1
124 27 27 GLN CG C 33.75 . 1
125 27 27 GLN CD C 179.4 . 1
126 27 27 GLN N N 117.4 . 1
127 28 28 THR C C 177.2 . 1
128 28 28 THR CA C 66.48 . 1
129 28 28 THR CB C 68.48 . 1
130 28 28 THR CG2 C 20.78 . 1
131 28 28 THR N N 118.8 . 1
132 29 29 TRP C C 175.0 . 1
133 29 29 TRP CA C 63.8 . 1
134 29 29 TRP CB C 28.36 . 1
135 29 29 TRP CD1 C 127.3 . 1
136 29 29 TRP CE2 C 139.8 . 1
137 29 29 TRP N N 122.8 . 1
138 30 30 PRO C C 179.4 . 1
139 30 30 PRO CA C 65.73 . 1
140 30 30 PRO CB C 32.08 . 1
141 30 30 PRO CG C 28.49 . 1
142 30 30 PRO CD C 50.64 . 1
143 30 30 PRO N N 132.4 . 1
144 31 31 VAL C C 180.6 . 1
145 31 31 VAL CA C 62.95 . 1
146 31 31 VAL CB C 33.37 . 1
147 31 31 VAL CG1 C 22.47 . 1
148 31 31 VAL CG2 C 20.67 . 1
149 32 32 VAL C C 179.4 . 1
150 32 32 VAL CA C 65.61 . 1
151 32 32 VAL CB C 31.94 . 1
152 32 32 VAL CG1 C 22.49 . 1
153 32 32 VAL CG2 C 20.69 . 1
154 33 33 THR CA C 66.93 . 1
155 33 33 THR N N 117.7 . 1
156 34 34 THR C C 176.6 . 1
157 34 34 THR CA C 67.78 . 1
158 34 34 THR CB C 69.3 . 1
159 34 34 THR CG2 C 20.82 . 1
160 35 35 VAL C C 176.6 . 1
161 35 35 VAL CA C 67.34 . 1
162 35 35 VAL CB C 31.39 . 1
163 35 35 VAL CG1 C 23.44 . 1
164 35 35 VAL CG2 C 21.95 . 1
165 35 35 VAL N N 120.1 . 1
166 36 36 VAL C C 179.7 . 1
167 36 36 VAL CA C 65.79 . 1
168 36 36 VAL CB C 32.7 . 1
169 36 36 VAL CG1 C 24.59 . 1
170 36 36 VAL CG2 C 22.0 . 1
171 36 36 VAL N N 119.0 . 1
172 37 37 VAL C C 177.6 . 1
173 37 37 VAL CA C 68.05 . 1
174 37 37 VAL CB C 31.08 . 1
175 37 37 VAL CG1 C 24.52 . 1
176 37 37 VAL CG2 C 21.91 . 1
177 37 37 VAL N N 118.7 . 1
178 38 38 ALA C C 181.6 . 1
179 38 38 ALA CA C 55.97 . 1
180 38 38 ALA CB C 19.92 . 1
181 38 38 ALA N N 119.3 . 1
182 39 39 GLY C C 176.4 . 1
183 39 39 GLY CA C 47.39 . 1
184 39 39 GLY N N 101.7 . 1
185 40 40 LEU C C 178.9 . 1
186 40 40 LEU CA C 57.39 . 1
187 40 40 LEU CB C 41.63 . 1
188 40 40 LEU N N 122.6 . 1
189 41 41 VAL C C 178.9 . 1
190 41 41 VAL CA C 67.47 . 1
191 41 41 VAL CB C 31.45 . 1
192 41 41 VAL CG1 C 24.07 . 1
193 41 41 VAL CG2 C 22.09 . 1
194 41 41 VAL N N 122.5 . 1
195 42 42 ILE C C 178.2 . 1
196 42 42 ILE CA C 66.89 . 1
197 42 42 ILE CB C 38.07 . 1
198 42 42 ILE CG1 C 29.87 . 1
199 42 42 ILE CG2 C 17.75 . 1
200 42 42 ILE CD1 C 13.73 . 1
201 42 42 ILE N N 121.6 . 1
202 43 43 ARG C C 179.8 . 1
203 43 43 ARG CA C 60.48 . 1
204 43 43 ARG CZ C 159.9 . 1
205 43 43 ARG N N 119.4 . 1
206 44 44 LEU C C 178.7 . 1
207 44 44 LEU CA C 58.21 . 1
208 44 44 LEU CB C 43.43 . 1
209 44 44 LEU CG C 27.04 . 1
210 44 44 LEU CD1 C 25.73 . 1
211 44 44 LEU CD2 C 25.79 . 1
212 44 44 LEU N N 121.9 . 1
213 45 45 PHE C C 178.7 . 1
214 45 45 PHE CA C 61.44 . 1
215 45 45 PHE CB C 39.32 . 1
216 46 46 LYS C C 177.9 . 1
217 46 46 LYS CA C 61.0 . 1
218 46 46 LYS CB C 32.4 . 1
219 46 46 LYS CG C 26.68 . 1
220 46 46 LYS CD C 30.41 . 1
221 46 46 LYS N N 122.7 . 1
222 47 47 LYS C C 179.2 . 1
223 47 47 LYS CA C 59.36 . 1
224 47 47 LYS CB C 33.14 . 1
225 47 47 LYS N N 118.8 . 1
226 48 48 PHE C C 178.0 . 1
227 48 48 PHE CA C 63.64 . 1
228 48 48 PHE CB C 37.2 . 1
229 48 48 PHE CG C 143.8 . 1
230 48 48 PHE CD1 C 130.7 . 3
231 48 48 PHE CD2 C 130.7 . 3
232 48 48 PHE N N 116.6 . 1
233 49 49 SER C C 176.2 . 1
234 49 49 SER CA C 62.88 . 1
235 49 49 SER N N 114.5 . 1
236 50 50 SER CA C 60.77 . 1
237 50 50 SER N N 113.2 . 1
stop_
save_