data_25249
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
1H, 13C, and 15N Chemical Shift Assignments for the W972A mutant of Arkadia (RNF111) E3 RING domain
;
_BMRB_accession_number 25249
_BMRB_flat_file_name bmr25249.str
_Entry_type original
_Submission_date 2014-09-25
_Accession_date 2014-09-25
_Entry_origination author
_NMR_STAR_version 2.1.1
_Experimental_method NMR
_Details 'W972A mutant of Arkadia RING domain is consisted of 69 aa: K922-S994 (id Uniprot of wt domain: Q6ZNA4)'
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Chasapis Christos T. Sr.
2 Birkou Maria . .
3 Herrmann Torsten . .
4 Episkopou Vaso . .
5 Bentrop Detlef T. .
6 Spyroulias Georgios A. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 193
"13C chemical shifts" 165
"15N chemical shifts" 63
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2017-06-21 original BMRB .
stop_
loop_
_Related_BMRB_accession_number
_Relationship
15948 '1H, 13C, and 15N Chemical Shift Assignments for the RING finger of the E3 ubiquitin ligase Arkadia (RNF111)'
25248 'RING Finger monomer (W972R mutant)'
stop_
_Original_release_date 2014-09-25
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
A residue-specific insight into the Arkadia E3 ubiquitin ligase activity and conformational plasticity
;
_Citation_status 'in preparation'
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID ?
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Birkou Maria . .
2 Chasapis Christos T. .
3 Herrmann Torsten . .
4 Episkopou Vaso . .
5 Bentrop Detlef . .
6 Spyroulias Georgios A. .
stop_
_Journal_abbreviation 'Not known'
_Journal_volume .
_Journal_issue .
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first .
_Page_last .
_Year .
_Details .
loop_
_Keyword
Arkadia
'E3 ubiquitin ligase'
'RING finger domain'
Rnf111
TGF-
'UbcH5b E2 enzyme'
stop_
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name 'RING Finger monomer'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
W972A $W972A
'ZINC ION' $entity_ZN
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state ?
_System_paramagnetic no
_System_thiol_state .
loop_
_Biological_function
'E3 Ubiquitin Ligase'
'transforming growth factor beta receptor signaling pathway'
stop_
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_W972A
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common W972A
_Molecular_mass 7710
_Mol_thiol_state 'all free'
loop_
_Biological_function
'E3 Ubiquitin Ligase'
'protein polyubiquitination'
'transforming growth factor beta receptor signaling pathway'
stop_
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 69
_Mol_residue_sequence
;
MKQDGEEGTEEDTEEKCTIC
LSILEEGEDVRRLPCMHLFH
QVCVDQALITNKKCPICRVD
IEAQLPSES
;
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 1 MET 2 2 LYS 3 3 GLN 4 4 ASP 5 5 GLY
6 6 GLU 7 7 GLU 8 8 GLY 9 9 THR 10 10 GLU
11 11 GLU 12 12 ASP 13 13 THR 14 14 GLU 15 15 GLU
16 16 LYS 17 17 CYS 18 18 THR 19 19 ILE 20 20 CYS
21 21 LEU 22 22 SER 23 23 ILE 24 24 LEU 25 25 GLU
26 26 GLU 27 27 GLY 28 28 GLU 29 29 ASP 30 30 VAL
31 31 ARG 32 32 ARG 33 33 LEU 34 34 PRO 35 35 CYS
36 36 MET 37 37 HIS 38 38 LEU 39 39 PHE 40 40 HIS
41 41 GLN 42 42 VAL 43 43 CYS 44 44 VAL 45 45 ASP
46 46 GLN 47 47 ALA 48 48 LEU 49 49 ILE 50 50 THR
51 51 ASN 52 52 LYS 53 53 LYS 54 54 CYS 55 55 PRO
56 56 ILE 57 57 CYS 58 58 ARG 59 59 VAL 60 60 ASP
61 61 ILE 62 62 GLU 63 63 ALA 64 64 GLN 65 65 LEU
66 66 PRO 67 67 SER 68 68 GLU 69 69 SER
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date .
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
UNP Q6ZNA4 'RNF 111' . . . . .
stop_
save_
#############
# Ligands #
#############
save_ZN
_Saveframe_category ligand
_Mol_type "non-polymer (NON-POLYMER)"
_Name_common 'ZINC ION'
_BMRB_code ZN
_PDB_code ZN
_Molecular_mass 65.409
_Mol_charge 2
_Mol_paramagnetic .
_Mol_aromatic no
_Details .
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
ZN ZN ZN . 2 . ?
stop_
_Mol_thiol_state .
_Sequence_homology_query_date .
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
_Gene_mnemonic
$W972A human 9606 Eukaryota Metazoa Homo sapiens RNF111
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
$W972A 'recombinant technology' . Escherichia coli BL21 pGEX
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
$W972A 0.6 mM '[U-99% 15N]'
'phosphate buffer' 50 mM 'natural abundance'
H20 90 % 'natural abundance'
D20 10 % 'natural abundance'
stop_
save_
save_sample_2
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$W972A 0.6 mM '[U-98% 13C; U-98% 15N]'
'phosphate buffer' 50 mM 'natural abundance'
H20 90 % 'natural abundance'
D20 10 % 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_CARA
_Saveframe_category software
_Name CARA
_Version 1.8.4
loop_
_Vendor
_Address
_Electronic_address
'Keller and Wuthrich' . .
stop_
loop_
_Task
'chemical shift assignment'
stop_
_Details .
save_
save_UNIO
_Saveframe_category software
_Name UNIO
_Version 10
loop_
_Vendor
_Address
_Electronic_address
'Torsten Herrmann' . .
stop_
loop_
_Task
'chemical shift assignment'
stop_
_Details .
save_
save_TOPSPIN
_Saveframe_category software
_Name TOPSPIN
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Bruker Biospin' . .
stop_
loop_
_Task
collection
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_Field_strength 600
_Details 'equipped with Cryoprobe'
save_
save_spectrometer_2
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model 'SB Avance III'
_Field_strength 1000
_Details .
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_3D_HNCACB_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCACB'
_Sample_label $sample_2
save_
save_3D_CBCA(CO)NH_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CBCA(CO)NH'
_Sample_label $sample_2
save_
save_3D_HNCA_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCA'
_Sample_label $sample_2
save_
save_3D_1H-15N_NOESY_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N NOESY'
_Sample_label $sample_1
save_
save_3D_1H-13C_NOESY_aliphatic_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-13C NOESY aliphatic'
_Sample_label $sample_2
save_
save_3D_1H-13C_NOESY_aromatic_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-13C NOESY aromatic'
_Sample_label $sample_2
save_
save_3D_HCCH-TOCSY_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HCCH-TOCSY'
_Sample_label $sample_2
save_
save_APSY_4D-HACANH_9
_Saveframe_category NMR_applied_experiment
_Experiment_name 'APSY 4D-HACANH'
_Sample_label $sample_2
save_
save_APSY_5D-HACACONH_10
_Saveframe_category NMR_applied_experiment
_Experiment_name 'APSY 5D-HACACONH'
_Sample_label $sample_2
save_
save_APSY_5D-CBCACONH_11
_Saveframe_category NMR_applied_experiment
_Experiment_name 'APSY 5D-CBCACONH'
_Sample_label $sample_1
save_
save_3D_1H-15N_NOESY_12
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N NOESY'
_Sample_label $sample_2
save_
save_3D_1H-13C_NOESY_aliphatic_13
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-13C NOESY aliphatic'
_Sample_label $sample_2
save_
save_3D_1H-13C_NOESY_aromatic_14
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-13C NOESY aromatic'
_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
'ionic strength' 50 . mM
pH 7 . pH
pressure 1 . atm
temperature 298 . K
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 C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530
DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000
DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118
DSS P 31 'methyl protons' ppm 0.00 na indirect . . . 0.404808636
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'
'3D 1H-15N NOESY'
'3D 1H-13C NOESY aliphatic'
'3D 1H-13C NOESY aromatic'
'3D HCCH-TOCSY'
'APSY 4D-HACANH'
'APSY 5D-HACACONH'
'APSY 5D-CBCACONH'
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 W972A
_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 MET HA H 4.449 0.020 1
2 1 1 MET HB2 H 2.029 0.020 2
3 1 1 MET HB3 H 2.583 0.020 2
4 1 1 MET CA C 55.424 0.3 1
5 1 1 MET CB C 32.690 0.3 1
6 2 2 LYS HA H 4.257 0.020 1
7 2 2 LYS HB2 H 1.754 0.020 2
8 2 2 LYS HB3 H 1.702 0.020 2
9 2 2 LYS CA C 56.180 0.3 1
10 2 2 LYS CB C 32.992 0.3 1
11 2 2 LYS N N 122.712 0.3 1
12 3 3 GLN HA H 4.286 0.020 1
13 3 3 GLN HB2 H 2.063 0.020 1
14 3 3 GLN CA C 55.627 0.3 1
15 3 3 GLN CB C 29.462 0.3 1
16 3 3 GLN N N 121.835 0.3 1
17 4 4 ASP HA H 4.513 0.020 1
18 4 4 ASP HB2 H 2.622 0.020 1
19 4 4 ASP CA C 54.592 0.3 1
20 4 4 ASP CB C 41.021 0.3 1
21 4 4 ASP N N 121.160 0.3 1
22 5 5 GLY HA2 H 3.973 0.020 1
23 5 5 GLY CA C 45.206 0.3 1
24 5 5 GLY N N 109.155 0.3 1
25 6 6 GLU HA H 4.273 0.020 1
26 6 6 GLU HB2 H 1.882 0.020 2
27 6 6 GLU HB3 H 2.192 0.020 2
28 6 6 GLU CA C 56.174 0.3 1
29 6 6 GLU CB C 30.347 0.3 1
30 6 6 GLU N N 120.048 0.3 1
31 7 7 GLU HA H 4.244 0.020 1
32 7 7 GLU HB2 H 2.015 0.020 2
33 7 7 GLU HB3 H 2.181 0.020 2
34 7 7 GLU CA C 56.706 0.3 1
35 7 7 GLU CB C 30.232 0.3 1
36 7 7 GLU N N 121.807 0.3 1
37 8 8 GLY CA C 45.166 0.3 1
38 8 8 GLY N N 109.924 0.3 1
39 9 9 THR HA H 4.351 0.020 1
40 9 9 THR HB H 4.204 0.020 1
41 9 9 THR CA C 61.403 0.3 1
42 9 9 THR CB C 70.017 0.3 1
43 9 9 THR CG2 C 21.534 0.3 1
44 9 9 THR N N 112.915 0.3 1
45 10 10 GLU HA H 4.256 0.020 1
46 10 10 GLU CA C 56.429 0.3 1
47 10 10 GLU CB C 30.215 0.3 1
48 10 10 GLU N N 122.925 0.3 1
49 11 11 GLU HA H 4.229 0.020 1
50 11 11 GLU CA C 56.358 0.3 1
51 11 11 GLU N N 121.611 0.3 1
52 12 12 ASP HA H 4.620 0.020 1
53 12 12 ASP HB2 H 2.565 0.020 2
54 12 12 ASP HB3 H 2.687 0.020 2
55 12 12 ASP CA C 54.165 0.3 1
56 12 12 ASP CB C 41.035 0.3 1
57 12 12 ASP N N 121.724 0.3 1
58 13 13 THR HA H 4.263 0.020 1
59 13 13 THR HB H 4.207 0.020 1
60 13 13 THR CA C 61.602 0.3 1
61 13 13 THR CB C 69.692 0.3 1
62 13 13 THR N N 113.917 0.3 1
63 14 14 GLU HA H 4.250 0.020 1
64 14 14 GLU HB2 H 1.849 0.020 2
65 14 14 GLU HB3 H 1.942 0.020 2
66 14 14 GLU CA C 56.207 0.3 1
67 14 14 GLU CB C 30.475 0.3 1
68 14 14 GLU N N 122.686 0.3 1
69 15 15 GLU HA H 4.248 0.020 1
70 15 15 GLU HG2 H 2.207 0.020 2
71 15 15 GLU HG3 H 2.099 0.020 2
72 15 15 GLU CA C 56.315 0.3 1
73 15 15 GLU CB C 30.841 0.3 1
74 15 15 GLU CG C 36.224 0.3 1
75 15 15 GLU N N 122.702 0.3 1
76 16 16 LYS HA H 4.581 0.020 1
77 16 16 LYS HB2 H 1.353 0.020 2
78 16 16 LYS HB3 H 1.281 0.020 2
79 16 16 LYS HG2 H 1.135 0.020 2
80 16 16 LYS HG3 H 0.987 0.020 2
81 16 16 LYS HD3 H 1.438 0.020 1
82 16 16 LYS HE3 H 2.798 0.020 1
83 16 16 LYS CA C 54.283 0.3 1
84 16 16 LYS CB C 35.552 0.3 1
85 16 16 LYS CG C 24.909 0.3 1
86 16 16 LYS CD C 29.146 0.3 1
87 16 16 LYS CE C 41.830 0.3 1
88 16 16 LYS N N 119.862 0.3 1
89 17 17 CYS HA H 4.275 0.020 1
90 17 17 CYS HB2 H 2.282 0.020 2
91 17 17 CYS HB3 H 3.479 0.020 2
92 17 17 CYS CA C 58.613 0.3 1
93 17 17 CYS CB C 31.390 0.3 1
94 17 17 CYS N N 123.455 0.3 1
95 18 18 THR HA H 3.917 0.020 1
96 18 18 THR HB H 4.069 0.020 1
97 18 18 THR CA C 65.089 0.3 1
98 18 18 THR CB C 68.867 0.3 1
99 18 18 THR CG2 C 22.469 0.3 1
100 18 18 THR N N 122.246 0.3 1
101 19 19 ILE HA H 4.057 0.020 1
102 19 19 ILE HB H 1.874 0.020 1
103 19 19 ILE HG12 H 1.105 0.020 2
104 19 19 ILE HG13 H 1.704 0.020 2
105 19 19 ILE CA C 63.890 0.3 1
106 19 19 ILE CB C 38.839 0.3 1
107 19 19 ILE CG1 C 28.084 0.3 1
108 19 19 ILE CG2 C 16.417 0.3 1
109 19 19 ILE CD1 C 13.342 0.3 1
110 19 19 ILE N N 120.833 0.3 1
111 20 20 CYS HA H 4.821 0.020 1
112 20 20 CYS HB2 H 3.274 0.020 2
113 20 20 CYS HB3 H 3.070 0.020 2
114 20 20 CYS CA C 58.569 0.3 1
115 20 20 CYS CB C 31.291 0.3 1
116 20 20 CYS N N 116.325 0.3 1
117 21 21 LEU HA H 4.039 0.020 1
118 21 21 LEU HB2 H 2.116 0.020 2
119 21 21 LEU HB3 H 1.633 0.020 2
120 21 21 LEU HG H 1.391 0.020 1
121 21 21 LEU CA C 56.691 0.3 1
122 21 21 LEU CB C 38.402 0.3 1
123 21 21 LEU CG C 27.104 0.3 1
124 21 21 LEU CD1 C 25.123 0.3 1
125 21 21 LEU CD2 C 22.833 0.3 1
126 21 21 LEU N N 119.292 0.3 1
127 22 22 SER HA H 4.808 0.020 1
128 22 22 SER HB2 H 4.007 0.020 1
129 22 22 SER CA C 58.039 0.3 1
130 22 22 SER CB C 64.671 0.3 1
131 22 22 SER N N 115.811 0.3 1
132 23 23 ILE HA H 3.988 0.020 1
133 23 23 ILE HB H 1.771 0.020 1
134 23 23 ILE HG12 H 1.094 0.020 2
135 23 23 ILE HG13 H 1.489 0.020 2
136 23 23 ILE CA C 61.853 0.3 1
137 23 23 ILE CB C 38.966 0.3 1
138 23 23 ILE CG1 C 28.208 0.3 1
139 23 23 ILE CG2 C 17.555 0.3 1
140 23 23 ILE CD1 C 13.095 0.3 1
141 23 23 ILE N N 121.789 0.3 1
142 24 24 LEU HA H 4.242 0.020 1
143 24 24 LEU HB2 H 1.457 0.020 2
144 24 24 LEU HB3 H 1.055 0.020 2
145 24 24 LEU HG H 1.143 0.020 1
146 24 24 LEU CA C 53.893 0.3 1
147 24 24 LEU CB C 41.277 0.3 1
148 24 24 LEU CG C 26.388 0.3 1
149 24 24 LEU CD1 C 23.440 0.3 1
150 24 24 LEU CD2 C 26.106 0.3 1
151 24 24 LEU N N 126.064 0.3 1
152 25 25 GLU HA H 4.405 0.020 1
153 25 25 GLU HB2 H 2.009 0.020 2
154 25 25 GLU HB3 H 1.722 0.020 2
155 25 25 GLU HG2 H 2.256 0.020 2
156 25 25 GLU HG3 H 2.154 0.020 2
157 25 25 GLU CA C 54.902 0.3 1
158 25 25 GLU CB C 31.436 0.3 1
159 25 25 GLU CG C 36.093 0.3 1
160 25 25 GLU N N 124.998 0.3 1
161 26 26 GLU HA H 4.012 0.020 1
162 26 26 GLU HB2 H 1.974 0.020 2
163 26 26 GLU HB3 H 1.923 0.020 2
164 26 26 GLU CA C 58.091 0.3 1
165 26 26 GLU CB C 29.368 0.3 1
166 26 26 GLU N N 123.130 0.3 1
167 27 27 GLY HA2 H 4.204 0.020 1
168 27 27 GLY CA C 44.972 0.3 1
169 27 27 GLY N N 112.530 0.3 1
170 28 28 GLU HA H 4.338 0.020 1
171 28 28 GLU HB2 H 2.240 0.020 2
172 28 28 GLU HB3 H 1.946 0.020 2
173 28 28 GLU HG2 H 2.199 0.020 2
174 28 28 GLU HG3 H 2.342 0.020 2
175 28 28 GLU CA C 56.359 0.3 1
176 28 28 GLU CB C 31.015 0.3 1
177 28 28 GLU CG C 37.672 0.3 1
178 28 28 GLU N N 118.877 0.3 1
179 29 29 ASP HA H 4.770 0.020 1
180 29 29 ASP HB2 H 2.703 0.020 2
181 29 29 ASP HB3 H 2.747 0.020 2
182 29 29 ASP CA C 54.603 0.3 1
183 29 29 ASP CB C 40.308 0.3 1
184 29 29 ASP N N 121.103 0.3 1
185 30 30 VAL HA H 4.831 0.020 1
186 30 30 VAL HB H 1.969 0.020 1
187 30 30 VAL CA C 60.353 0.3 1
188 30 30 VAL CB C 35.285 0.3 1
189 30 30 VAL CG2 C 22.064 0.3 1
190 30 30 VAL N N 122.204 0.3 1
191 31 31 ARG HA H 4.556 0.020 1
192 31 31 ARG HB2 H 1.559 0.020 2
193 31 31 ARG HB3 H 1.367 0.020 2
194 31 31 ARG HG3 H 0.842 0.020 1
195 31 31 ARG HD3 H 3.115 0.020 1
196 31 31 ARG CA C 54.417 0.3 1
197 31 31 ARG CB C 33.218 0.3 1
198 31 31 ARG CG C 20.325 0.3 1
199 31 31 ARG CD C 42.707 0.3 1
200 31 31 ARG N N 123.197 0.3 1
201 32 32 ARG HA H 4.996 0.020 1
202 32 32 ARG HB2 H 1.734 0.020 2
203 32 32 ARG HB3 H 1.567 0.020 2
204 32 32 ARG HG3 H 0.661 0.020 1
205 32 32 ARG HD2 H 3.145 0.020 2
206 32 32 ARG HD3 H 3.053 0.020 2
207 32 32 ARG CA C 54.213 0.3 1
208 32 32 ARG CB C 32.005 0.3 1
209 32 32 ARG CG C 25.320 0.3 1
210 32 32 ARG CD C 43.255 0.3 1
211 32 32 ARG N N 127.152 0.3 1
212 33 33 LEU HA H 4.731 0.020 1
213 33 33 LEU HG H 1.302 0.020 1
214 33 33 LEU CA C 54.026 0.3 1
215 33 33 LEU CG C 27.679 0.3 1
216 33 33 LEU N N 126.642 0.3 1
217 34 34 PRO HA H 4.282 0.020 1
218 34 34 PRO HB2 H 1.941 0.020 2
219 34 34 PRO HB3 H 2.385 0.020 2
220 34 34 PRO HG2 H 2.034 0.020 2
221 34 34 PRO HG3 H 2.224 0.020 2
222 34 34 PRO HD2 H 3.886 0.020 2
223 34 34 PRO HD3 H 3.865 0.020 2
224 34 34 PRO CA C 65.649 0.3 1
225 34 34 PRO CB C 31.625 0.3 1
226 34 34 PRO CG C 28.059 0.3 1
227 34 34 PRO CD C 50.795 0.3 1
228 35 35 CYS HA H 4.308 0.020 1
229 35 35 CYS HB2 H 2.603 0.020 2
230 35 35 CYS HB3 H 3.055 0.020 2
231 35 35 CYS CA C 57.780 0.3 1
232 35 35 CYS CB C 31.235 0.3 1
233 35 35 CYS N N 113.100 0.3 1
234 36 36 MET HA H 3.937 0.020 1
235 36 36 MET HB2 H 2.517 0.020 2
236 36 36 MET HB3 H 2.032 0.020 2
237 36 36 MET HG2 H 2.566 0.020 2
238 36 36 MET HG3 H 2.222 0.020 2
239 36 36 MET CA C 57.021 0.3 1
240 36 36 MET CB C 28.515 0.3 1
241 36 36 MET CG C 32.530 0.3 1
242 36 36 MET N N 112.000 0.3 1
243 37 37 HIS HA H 4.445 0.020 1
244 37 37 HIS HB2 H 3.339 0.020 2
245 37 37 HIS HB3 H 2.809 0.020 2
246 37 37 HIS CA C 60.742 0.3 1
247 37 37 HIS CB C 31.079 0.3 1
248 37 37 HIS N N 122.481 0.3 1
249 38 38 LEU HA H 4.900 0.020 1
250 38 38 LEU HB2 H 1.237 0.020 2
251 38 38 LEU HB3 H 1.369 0.020 2
252 38 38 LEU CA C 53.848 0.3 1
253 38 38 LEU CB C 46.222 0.3 1
254 38 38 LEU CD2 C 25.388 0.3 1
255 38 38 LEU N N 123.516 0.3 1
256 39 39 PHE HA H 5.212 0.020 1
257 39 39 PHE HB2 H 3.411 0.020 2
258 39 39 PHE HB3 H 2.451 0.020 2
259 39 39 PHE CA C 55.438 0.3 1
260 39 39 PHE CB C 45.472 0.3 1
261 39 39 PHE N N 117.036 0.3 1
262 40 40 HIS HA H 4.685 0.020 1
263 40 40 HIS HB2 H 3.696 0.020 2
264 40 40 HIS HB3 H 3.974 0.020 2
265 40 40 HIS CA C 59.873 0.3 1
266 40 40 HIS CB C 31.142 0.3 1
267 40 40 HIS N N 118.984 0.3 1
268 41 41 GLN HA H 3.787 0.020 1
269 41 41 GLN HB2 H 2.026 0.020 2
270 41 41 GLN HB3 H 1.799 0.020 2
271 41 41 GLN HG2 H 2.298 0.020 2
272 41 41 GLN HG3 H 2.193 0.020 2
273 41 41 GLN HE21 H 6.678 0.020 1
274 41 41 GLN HE22 H 7.725 0.020 1
275 41 41 GLN CA C 59.799 0.3 1
276 41 41 GLN CB C 28.237 0.3 1
277 41 41 GLN CG C 33.103 0.3 1
278 41 41 GLN N N 125.672 0.3 1
279 41 41 GLN NE2 N 112.256 0.3 1
280 42 42 VAL HA H 3.944 0.020 1
281 42 42 VAL HB H 2.052 0.020 1
282 42 42 VAL CA C 65.059 0.3 1
283 42 42 VAL CB C 31.774 0.3 1
284 42 42 VAL N N 113.844 0.3 1
285 43 43 CYS HA H 4.033 0.020 1
286 43 43 CYS HB2 H 3.001 0.020 2
287 43 43 CYS HB3 H 3.046 0.020 2
288 43 43 CYS CA C 62.926 0.3 1
289 43 43 CYS CB C 29.336 0.3 1
290 43 43 CYS N N 117.674 0.3 1
291 44 44 VAL HA H 3.771 0.020 1
292 44 44 VAL HB H 1.644 0.020 1
293 44 44 VAL CA C 63.411 0.3 1
294 44 44 VAL CB C 32.700 0.3 1
295 44 44 VAL CG1 C 20.317 0.3 1
296 44 44 VAL CG2 C 22.807 0.3 1
297 44 44 VAL N N 117.878 0.3 1
298 45 45 ASP HA H 4.280 0.020 1
299 45 45 ASP HB2 H 2.728 0.020 2
300 45 45 ASP HB3 H 2.488 0.020 2
301 45 45 ASP CA C 57.476 0.3 1
302 45 45 ASP CB C 39.898 0.3 1
303 45 45 ASP N N 122.872 0.3 1
304 46 46 GLN HA H 4.049 0.020 1
305 46 46 GLN HB2 H 2.079 0.020 2
306 46 46 GLN HB3 H 1.637 0.020 2
307 46 46 GLN HG2 H 2.456 0.020 2
308 46 46 GLN HG3 H 2.353 0.020 2
309 46 46 GLN HE22 H 7.969 0.020 1
310 46 46 GLN CA C 57.842 0.3 1
311 46 46 GLN CB C 28.351 0.3 1
312 46 46 GLN CG C 33.881 0.3 1
313 46 46 GLN N N 116.199 0.3 1
314 46 46 GLN NE2 N 116.769 0.3 1
315 47 47 ALA HA H 4.148 0.020 1
316 47 47 ALA CA C 54.359 0.3 1
317 47 47 ALA CB C 18.332 0.3 1
318 47 47 ALA N N 122.521 0.3 1
319 48 48 LEU HA H 3.907 0.020 1
320 48 48 LEU HB2 H 1.763 0.020 2
321 48 48 LEU HB3 H 1.456 0.020 2
322 48 48 LEU CA C 55.820 0.3 1
323 48 48 LEU CB C 41.371 0.3 1
324 48 48 LEU N N 116.770 0.3 1
325 49 49 ILE HA H 3.791 0.020 1
326 49 49 ILE HB H 1.869 0.020 1
327 49 49 ILE HG12 H 1.639 0.020 2
328 49 49 ILE HG13 H 1.146 0.020 2
329 49 49 ILE CA C 63.691 0.3 1
330 49 49 ILE CB C 37.938 0.3 1
331 49 49 ILE CG1 C 28.160 0.3 1
332 49 49 ILE CG2 C 17.212 0.3 1
333 49 49 ILE CD1 C 12.968 0.3 1
334 49 49 ILE N N 117.633 0.3 1
335 50 50 THR HA H 4.213 0.020 1
336 50 50 THR HB H 4.714 0.020 1
337 50 50 THR CA C 63.015 0.3 1
338 50 50 THR CB C 69.665 0.3 1
339 50 50 THR N N 110.839 0.3 1
340 51 51 ASN HA H 4.681 0.020 1
341 51 51 ASN HB3 H 2.712 0.020 1
342 51 51 ASN CA C 53.219 0.3 1
343 51 51 ASN CB C 39.857 0.3 1
344 51 51 ASN N N 118.705 0.3 1
345 52 52 LYS HA H 4.161 0.020 1
346 52 52 LYS HB2 H 1.792 0.020 2
347 52 52 LYS HB3 H 1.952 0.020 2
348 52 52 LYS HG3 H 1.359 0.020 1
349 52 52 LYS HD2 H 1.659 0.020 2
350 52 52 LYS HD3 H 1.554 0.020 2
351 52 52 LYS CA C 56.119 0.3 1
352 52 52 LYS CB C 30.693 0.3 1
353 52 52 LYS CG C 24.941 0.3 1
354 52 52 LYS CD C 29.126 0.3 1
355 53 53 LYS HA H 4.757 0.020 1
356 53 53 LYS HB2 H 1.280 0.020 1
357 53 53 LYS CA C 54.068 0.3 1
358 53 53 LYS CB C 36.679 0.3 1
359 53 53 LYS N N 118.006 0.3 1
360 54 54 CYS HA H 4.119 0.020 1
361 54 54 CYS HB2 H 2.831 0.020 2
362 54 54 CYS HB3 H 3.068 0.020 2
363 54 54 CYS CA C 56.870 0.3 1
364 54 54 CYS CB C 31.429 0.3 1
365 54 54 CYS N N 123.251 0.3 1
366 58 58 ARG HA H 3.968 0.020 1
367 58 58 ARG HB2 H 1.940 0.020 2
368 58 58 ARG HB3 H 1.423 0.020 2
369 58 58 ARG HG3 H 3.064 0.020 1
370 58 58 ARG CA C 57.469 0.3 1
371 58 58 ARG CB C 26.688 0.3 1
372 58 58 ARG CG C 31.399 0.3 1
373 58 58 ARG N N 115.933 0.3 1
374 59 59 VAL HA H 4.057 0.020 1
375 59 59 VAL HB H 2.046 0.020 1
376 59 59 VAL CA C 62.783 0.3 1
377 59 59 VAL CB C 32.653 0.3 1
378 59 59 VAL CG2 C 21.091 0.3 1
379 59 59 VAL N N 118.898 0.3 1
380 60 60 ASP HA H 4.596 0.020 1
381 60 60 ASP HB2 H 2.467 0.020 2
382 60 60 ASP HB3 H 2.696 0.020 2
383 60 60 ASP CA C 55.269 0.3 1
384 60 60 ASP CB C 41.612 0.3 1
385 60 60 ASP N N 125.485 0.3 1
386 61 61 ILE HA H 4.110 0.020 1
387 61 61 ILE HB H 1.808 0.020 1
388 61 61 ILE HG12 H 1.311 0.020 2
389 61 61 ILE HG13 H 1.129 0.020 2
390 61 61 ILE CA C 61.567 0.3 1
391 61 61 ILE CB C 38.191 0.3 1
392 61 61 ILE CG1 C 26.770 0.3 1
393 61 61 ILE CG2 C 18.157 0.3 1
394 61 61 ILE CD1 C 13.940 0.3 1
395 61 61 ILE N N 119.985 0.3 1
396 62 62 GLU HA H 4.266 0.020 1
397 62 62 GLU HB2 H 2.013 0.020 2
398 62 62 GLU HB3 H 1.873 0.020 2
399 62 62 GLU CA C 55.943 0.3 1
400 62 62 GLU CB C 30.355 0.3 1
401 62 62 GLU N N 122.512 0.3 1
402 63 63 ALA HA H 4.208 0.020 1
403 63 63 ALA CA C 52.355 0.3 1
404 63 63 ALA CB C 19.209 0.3 1
405 63 63 ALA N N 124.328 0.3 1
406 64 64 GLN HA H 4.266 0.020 1
407 64 64 GLN HB2 H 1.893 0.020 2
408 64 64 GLN HB3 H 2.295 0.020 2
409 64 64 GLN CA C 55.186 0.3 1
410 64 64 GLN CB C 29.491 0.3 1
411 64 64 GLN N N 119.250 0.3 1
412 65 65 LEU HA H 4.547 0.020 1
413 65 65 LEU CA C 52.920 0.3 1
414 65 65 LEU N N 124.973 0.3 1
415 67 67 SER HA H 4.443 0.020 1
416 67 67 SER CA C 58.228 0.3 1
417 67 67 SER CB C 63.859 0.3 1
418 67 67 SER N N 115.998 0.3 1
419 68 68 GLU HA H 4.450 0.020 1
420 68 68 GLU CA C 55.433 0.3 1
421 68 68 GLU N N 122.021 0.3 1
stop_
save_