data_36052
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Solution structure of the Family 1 carbohydrate-binding module with mannosylated Ser3
;
_BMRB_accession_number 36052
_BMRB_flat_file_name bmr36052.str
_Entry_type original
_Submission_date 2017-02-04
_Accession_date 2017-03-27
_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 Feng Y. . .
2 Tan Z. . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 2
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 196
"13C chemical shifts" 115
"15N chemical shifts" 38
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2017-06-14 update BMRB 'update entry citation'
2017-05-30 original author 'original release'
stop_
loop_
_Related_BMRB_accession_number
_Relationship
36050 'Solution structure of the Family 1 carbohydrate-binding module, unglycosylated form'
36051 'Solution structure of the Family 1 carbohydrate-binding module with mannosylated Thr1'
36053 'Solution structure of the Family 1 carbohydrate-binding module with mannosylated Ser14'
36054 'Solution structure of the Family 1 carbohydrate-binding module with glucosylated Ser3'
36055 'Solution structure of the Family 1 carbohydrate-binding module Q2A mutant with mannosylated Ser3'
36056 'Solution structure of the Family 1 carbohydrate-binding module Y5A mutant with mannosylated Ser3'
stop_
_Original_release_date 2017-03-27
save_
#############################
# Citation for this entry #
#############################
save_citation_1
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
Structural Insight into the Stabilizing Effect of O-Glycosylation
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 28494147
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Chaffey P. K. .
2 Guan X. . .
3 Chen C. . .
4 Ruan Y. . .
5 Wang X. . .
6 Tran A. H. .
7 Koelsch T. N. .
8 Cui Q. . .
9 Feng Y. . .
10 Tan Z. . .
stop_
_Journal_abbreviation Biochemistry
_Journal_name_full Biochemistry
_Journal_volume 56
_Journal_issue 23
_Journal_ISSN 1520-4995
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 2897
_Page_last 2906
_Year 2017
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name 'Exoglucanase 1 (E.C.3.2.1.91)'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
entity_1 $entity_1
entity_2 $entity_MAN
stop_
_System_molecular_weight .
_System_oligomer_state ?
_System_paramagnetic no
_System_thiol_state .
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_entity_1
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common 'Exoglucanase 1'
_Molecular_mass 3746.126
_Mol_thiol_state 'all disulfide bound'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 36
_Mol_residue_sequence
;
TQSHYGQCGGIGYSGPTVCA
SGTTCQVLNPYYSQCL
;
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 1 THR 2 2 GLN 3 3 SER 4 4 HIS 5 5 TYR
6 6 GLY 7 7 GLN 8 8 CYS 9 9 GLY 10 10 GLY
11 11 ILE 12 12 GLY 13 13 TYR 14 14 SER 15 15 GLY
16 16 PRO 17 17 THR 18 18 VAL 19 19 CYS 20 20 ALA
21 21 SER 22 22 GLY 23 23 THR 24 24 THR 25 25 CYS
26 26 GLN 27 27 VAL 28 28 LEU 29 29 ASN 30 30 PRO
31 31 TYR 32 32 TYR 33 33 SER 34 34 GLN 35 35 CYS
36 36 LEU
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date .
save_
#############
# Ligands #
#############
save_MAN
_Saveframe_category ligand
_Mol_type "non-polymer (D-SACCHARIDE)"
_Name_common ALPHA-D-MANNOSE
_BMRB_code MAN
_PDB_code MAN
_Molecular_mass 180.156
_Mol_charge 0
_Mol_paramagnetic .
_Mol_aromatic no
_Details .
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
C1 C1 C . 0 . ?
C2 C2 C . 0 . ?
C3 C3 C . 0 . ?
C4 C4 C . 0 . ?
C5 C5 C . 0 . ?
C6 C6 C . 0 . ?
O1 O1 O . 0 . ?
O2 O2 O . 0 . ?
O3 O3 O . 0 . ?
O4 O4 O . 0 . ?
O5 O5 O . 0 . ?
O6 O6 O . 0 . ?
H1 H1 H . 0 . ?
H2 H2 H . 0 . ?
H3 H3 H . 0 . ?
H4 H4 H . 0 . ?
H5 H5 H . 0 . ?
H61 H61 H . 0 . ?
H62 H62 H . 0 . ?
HO1 HO1 H . 0 . ?
HO2 HO2 H . 0 . ?
HO3 HO3 H . 0 . ?
HO4 HO4 H . 0 . ?
HO6 HO6 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 C1 C2 ? ?
SING C1 O1 ? ?
SING C1 O5 ? ?
SING C1 H1 ? ?
SING C2 C3 ? ?
SING C2 O2 ? ?
SING C2 H2 ? ?
SING C3 C4 ? ?
SING C3 O3 ? ?
SING C3 H3 ? ?
SING C4 C5 ? ?
SING C4 O4 ? ?
SING C4 H4 ? ?
SING C5 C6 ? ?
SING C5 O5 ? ?
SING C5 H5 ? ?
SING C6 O6 ? ?
SING C6 H61 ? ?
SING C6 H62 ? ?
SING O1 HO1 ? ?
SING O2 HO2 ? ?
SING O3 HO3 ? ?
SING O4 HO4 ? ?
SING O6 HO6 ? ?
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
$entity_1 'Hypocrea jecorina' 51453 Eukaryoya Fungi Trichoderma jecorina
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
$entity_1 'chemical synthesis' . . . . .
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type solution
_Details '5 mg/mL CBM, 50 mM [U-2H] sodium acetate, 0.1 mg/mL DSS, 90% H2O/10% D2O'
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$entity_1 5 mg/mL 'natural abundance'
DSS 0.1 mg/mL 'natural abundance'
'sodium acetate' 50 mM [U-2H]
H2O 90 % 'natural abundance'
D2O 10 % [U-2H]
stop_
save_
save_sample_2
_Saveframe_category sample
_Sample_type solution
_Details '5 mg/mL CBM, 50 mM [U-2H] sodium acetate, 0.1 mg/mL DSS, 100% D2O'
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$entity_1 5 mg/mL 'natural abundance'
DSS 0.1 mg/mL 'natural abundance'
'sodium acetate' 50 mM [U-2H]
D2O 100 % [U-2H]
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Saveframe_category software
_Name CNS
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Brunger, Adams, Clore, Gros, Nilges and Read' . .
stop_
loop_
_Task
'structure calculation'
stop_
_Details .
save_
save_software_2
_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_3
_Saveframe_category software
_Name NMRView
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Johnson, One Moon Scientific' . .
stop_
loop_
_Task
'chemical shift assignment'
stop_
_Details .
save_
save_software_4
_Saveframe_category software
_Name SANE
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Duggan, Legge, Dyson & Wright' . .
stop_
loop_
_Task
'structure calculation'
stop_
_Details .
save_
save_software_5
_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_NMR_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model AvanceIII
_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_DQF-COSY_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D DQF-COSY'
_Sample_label $sample_1
save_
save_2D_1H-1H_NOESY_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H NOESY'
_Sample_label $sample_1
save_
save_2D_1H-13C_HSQC_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC'
_Sample_label $sample_1
save_
save_2D_1H-13C_HSQC-TOCSY_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC-TOCSY'
_Sample_label $sample_1
save_
save_2D_1H-15N_HSQC_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC'
_Sample_label $sample_1
save_
save_2D_1H-1H_TOCSY_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H TOCSY'
_Sample_label $sample_2
save_
save_2D_DQF-COSY_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D DQF-COSY'
_Sample_label $sample_2
save_
save_2D_1H-1H_NOESY_9
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H NOESY'
_Sample_label $sample_2
save_
save_2D_1H-13C_HSQC_10
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC'
_Sample_label $sample_2
save_
save_2D_1H-13C_HSQC-TOCSY_11
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC-TOCSY'
_Sample_label $sample_2
save_
save_2D_1H-13C_H2BC_12
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C H2BC'
_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 5 . pH
pressure 1 . atm
temperature 298 . K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chem_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 0.000 internal indirect . . . 0.25144953
DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0
DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912
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_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-1H TOCSY'
'2D DQF-COSY'
'2D 1H-1H NOESY'
'2D 1H-13C HSQC'
'2D 1H-13C HSQC-TOCSY'
'2D 1H-15N HSQC'
'2D 1H-13C H2BC'
stop_
loop_
_Sample_label
$sample_1
$sample_2
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chem_shift_reference_1
_Mol_system_component_name entity_1
_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 THR HA H 3.9530 0.02 1
2 1 1 THR HB H 4.1390 0.02 1
3 1 1 THR HG2 H 1.2010 0.02 1
4 1 1 THR CA C 60.8900 0.3 1
5 1 1 THR CB C 69.4800 0.3 1
6 1 1 THR CG2 C 21.8000 0.3 1
7 2 2 GLN H H 9.2860 0.02 1
8 2 2 GLN HA H 4.8680 0.02 1
9 2 2 GLN HB2 H 1.6180 0.02 1
10 2 2 GLN HB3 H 1.8520 0.02 1
11 2 2 GLN HG2 H 2.3050 0.02 2
12 2 2 GLN HG3 H 2.7340 0.02 2
13 2 2 GLN HE21 H 9.0770 0.02 1
14 2 2 GLN HE22 H 7.2350 0.02 1
15 2 2 GLN CA C 53.6900 0.3 1
16 2 2 GLN CB C 30.6540 0.3 1
17 2 2 GLN CG C 32.5300 0.3 1
18 2 2 GLN N N 122.7480 0.2 1
19 2 2 GLN NE2 N 116.2900 0.2 1
20 3 3 SER H H 9.1250 0.02 1
21 3 3 SER HA H 4.4710 0.02 1
22 3 3 SER HB2 H 4.1400 0.02 1
23 3 3 SER HB3 H 3.8600 0.02 1
24 3 3 SER CA C 56.0620 0.3 1
25 3 3 SER CB C 71.6290 0.3 1
26 3 3 SER N N 121.6210 0.2 1
27 4 4 HIS H H 8.8610 0.02 1
28 4 4 HIS HA H 3.9680 0.02 1
29 4 4 HIS HB2 H 2.8740 0.02 1
30 4 4 HIS HB3 H 3.0750 0.02 1
31 4 4 HIS HD2 H 6.7260 0.02 1
32 4 4 HIS HE1 H 8.4830 0.02 1
33 4 4 HIS CA C 55.8800 0.3 1
34 4 4 HIS CB C 28.7400 0.3 1
35 4 4 HIS CD2 C 117.4500 0.3 1
36 4 4 HIS CE1 C 136.1790 0.3 1
37 4 4 HIS N N 119.6730 0.2 1
38 5 5 TYR H H 9.4250 0.02 1
39 5 5 TYR HA H 4.0000 0.02 1
40 5 5 TYR HB2 H 3.4290 0.02 1
41 5 5 TYR HB3 H 3.0300 0.02 1
42 5 5 TYR HD1 H 6.7220 0.02 3
43 5 5 TYR HD2 H 6.7220 0.02 3
44 5 5 TYR HE1 H 6.3720 0.02 3
45 5 5 TYR HE2 H 6.3720 0.02 3
46 5 5 TYR CA C 61.6680 0.3 1
47 5 5 TYR CB C 35.7600 0.3 1
48 5 5 TYR CD1 C 132.5800 0.3 3
49 5 5 TYR CD2 C 132.5800 0.3 3
50 5 5 TYR CE1 C 117.5400 0.3 3
51 5 5 TYR CE2 C 117.5400 0.3 3
52 5 5 TYR N N 119.4940 0.2 1
53 6 6 GLY H H 8.8120 0.02 1
54 6 6 GLY HA2 H 4.3750 0.02 1
55 6 6 GLY HA3 H 3.3400 0.02 1
56 6 6 GLY CA C 44.1320 0.3 1
57 6 6 GLY N N 109.9240 0.2 1
58 7 7 GLN H H 8.7760 0.02 1
59 7 7 GLN HA H 4.2890 0.02 1
60 7 7 GLN HB2 H 2.0630 0.02 1
61 7 7 GLN HB3 H 1.6690 0.02 1
62 7 7 GLN HG2 H 1.0030 0.02 2
63 7 7 GLN HG3 H 2.2760 0.02 2
64 7 7 GLN HE21 H 7.2280 0.02 1
65 7 7 GLN HE22 H 6.9770 0.02 1
66 7 7 GLN CA C 56.0900 0.3 1
67 7 7 GLN CB C 27.5300 0.3 1
68 7 7 GLN CG C 33.3600 0.3 1
69 7 7 GLN N N 123.6630 0.2 1
70 7 7 GLN NE2 N 109.3600 0.2 1
71 8 8 CYS H H 7.9790 0.02 1
72 8 8 CYS HA H 5.2500 0.02 1
73 8 8 CYS HB2 H 3.4890 0.02 1
74 8 8 CYS HB3 H 2.7780 0.02 1
75 8 8 CYS CA C 55.3730 0.3 1
76 8 8 CYS CB C 46.8800 0.3 1
77 8 8 CYS N N 116.0980 0.2 1
78 9 9 GLY H H 6.6540 0.02 1
79 9 9 GLY HA2 H 4.2220 0.02 2
80 9 9 GLY HA3 H 3.8170 0.02 2
81 9 9 GLY CA C 45.4000 0.3 1
82 9 9 GLY N N 108.1610 0.2 1
83 10 10 GLY H H 8.6060 0.02 1
84 10 10 GLY HA2 H 4.3020 0.02 2
85 10 10 GLY HA3 H 3.8120 0.02 2
86 10 10 GLY CA C 43.4700 0.3 1
87 10 10 GLY N N 112.0090 0.2 1
88 11 11 ILE H H 8.3050 0.02 1
89 11 11 ILE HA H 3.7780 0.02 1
90 11 11 ILE HB H 1.2580 0.02 1
91 11 11 ILE HG12 H 0.9560 0.02 1
92 11 11 ILE HG13 H 1.4810 0.02 1
93 11 11 ILE HG2 H 0.8850 0.02 1
94 11 11 ILE HD1 H 0.4570 0.02 1
95 11 11 ILE CA C 64.4200 0.3 1
96 11 11 ILE CB C 38.3100 0.3 1
97 11 11 ILE CG1 C 28.8000 0.3 1
98 11 11 ILE CG2 C 17.1300 0.3 1
99 11 11 ILE CD1 C 13.3900 0.3 1
100 11 11 ILE N N 124.6680 0.2 1
101 12 12 GLY H H 9.0700 0.02 1
102 12 12 GLY HA2 H 3.7350 0.02 1
103 12 12 GLY HA3 H 4.3120 0.02 1
104 12 12 GLY CA C 45.3400 0.3 1
105 12 12 GLY N N 117.0920 0.2 1
106 13 13 TYR H H 7.9290 0.02 1
107 13 13 TYR HA H 4.5970 0.02 1
108 13 13 TYR HB2 H 2.8300 0.02 1
109 13 13 TYR HB3 H 2.8300 0.02 1
110 13 13 TYR HD1 H 6.8700 0.02 3
111 13 13 TYR HD2 H 6.8700 0.02 3
112 13 13 TYR HE1 H 6.4600 0.02 3
113 13 13 TYR HE2 H 6.4600 0.02 3
114 13 13 TYR CA C 58.1380 0.3 1
115 13 13 TYR CB C 38.9200 0.3 1
116 13 13 TYR CD1 C 132.7000 0.3 3
117 13 13 TYR CD2 C 132.7000 0.3 3
118 13 13 TYR CE1 C 117.8600 0.3 3
119 13 13 TYR CE2 C 117.8600 0.3 3
120 13 13 TYR N N 121.8170 0.2 1
121 14 14 SER H H 8.3430 0.02 1
122 14 14 SER HA H 4.4840 0.02 1
123 14 14 SER HB2 H 3.7630 0.02 2
124 14 14 SER HB3 H 3.6230 0.02 2
125 14 14 SER CA C 57.0000 0.3 1
126 14 14 SER CB C 64.0500 0.3 1
127 14 14 SER N N 123.7190 0.2 1
128 15 15 GLY H H 5.2810 0.02 1
129 15 15 GLY HA2 H 4.0130 0.02 1
130 15 15 GLY HA3 H 3.7090 0.02 1
131 15 15 GLY CA C 44.9400 0.3 1
132 15 15 GLY N N 108.7890 0.2 1
133 16 16 PRO HA H 4.4710 0.02 1
134 16 16 PRO HB2 H 1.7510 0.02 1
135 16 16 PRO HB3 H 2.3260 0.02 1
136 16 16 PRO HG2 H 2.0170 0.02 1
137 16 16 PRO HG3 H 2.0570 0.02 1
138 16 16 PRO HD2 H 3.4860 0.02 1
139 16 16 PRO HD3 H 3.7320 0.02 1
140 16 16 PRO CA C 63.3300 0.3 1
141 16 16 PRO CB C 32.5800 0.3 1
142 16 16 PRO CG C 27.6200 0.3 1
143 16 16 PRO CD C 49.8300 0.3 1
144 17 17 THR H H 8.3160 0.02 1
145 17 17 THR HA H 4.7170 0.02 1
146 17 17 THR HB H 4.5750 0.02 1
147 17 17 THR HG2 H 1.3160 0.02 1
148 17 17 THR CA C 61.4360 0.3 1
149 17 17 THR CB C 70.5340 0.3 1
150 17 17 THR CG2 C 21.6980 0.3 1
151 17 17 THR N N 110.5200 0.2 1
152 18 18 VAL H H 7.3190 0.02 1
153 18 18 VAL HA H 4.0950 0.02 1
154 18 18 VAL HB H 1.9900 0.02 1
155 18 18 VAL HG1 H 0.9620 0.02 1
156 18 18 VAL HG2 H 0.9620 0.02 1
157 18 18 VAL CA C 61.9600 0.3 1
158 18 18 VAL CB C 32.6900 0.3 1
159 18 18 VAL CG1 C 21.1600 0.3 1
160 18 18 VAL CG2 C 21.1600 0.3 1
161 18 18 VAL N N 121.8500 0.2 1
162 19 19 CYS H H 8.7010 0.02 1
163 19 19 CYS HA H 4.4810 0.02 1
164 19 19 CYS HB2 H 2.2470 0.02 2
165 19 19 CYS HB3 H 3.6380 0.02 2
166 19 19 CYS CA C 55.4000 0.3 1
167 19 19 CYS CB C 39.6200 0.3 1
168 19 19 CYS N N 126.9670 0.2 1
169 20 20 ALA H H 7.9270 0.02 1
170 20 20 ALA HA H 4.0300 0.02 1
171 20 20 ALA HB H 1.3350 0.02 1
172 20 20 ALA CA C 52.1900 0.3 1
173 20 20 ALA CB C 19.4400 0.3 1
174 20 20 ALA N N 123.8280 0.2 1
175 21 21 SER H H 8.4270 0.02 1
176 21 21 SER HA H 4.1730 0.02 1
177 21 21 SER HB2 H 3.8390 0.02 1
178 21 21 SER HB3 H 3.8390 0.02 1
179 21 21 SER CA C 60.2000 0.3 1
180 21 21 SER CB C 62.9500 0.3 1
181 21 21 SER N N 115.4700 0.2 1
182 22 22 GLY H H 8.8720 0.02 1
183 22 22 GLY HA2 H 3.5860 0.02 1
184 22 22 GLY HA3 H 4.2880 0.02 1
185 22 22 GLY CA C 44.9000 0.3 1
186 22 22 GLY N N 114.1800 0.2 1
187 23 23 THR H H 8.0940 0.02 1
188 23 23 THR HA H 4.6630 0.02 1
189 23 23 THR HB H 3.7120 0.02 1
190 23 23 THR HG2 H 0.3220 0.02 1
191 23 23 THR CA C 59.5500 0.3 1
192 23 23 THR CB C 72.5700 0.3 1
193 23 23 THR CG2 C 22.1800 0.3 1
194 23 23 THR N N 110.7400 0.2 1
195 24 24 THR H H 9.3610 0.02 1
196 24 24 THR HA H 4.4800 0.02 1
197 24 24 THR HB H 4.0060 0.02 1
198 24 24 THR HG2 H 1.1120 0.02 1
199 24 24 THR CA C 60.2000 0.3 1
200 24 24 THR CB C 72.4470 0.3 1
201 24 24 THR CG2 C 21.8900 0.3 1
202 24 24 THR N N 112.2400 0.2 1
203 25 25 CYS H H 8.8220 0.02 1
204 25 25 CYS HA H 4.5840 0.02 1
205 25 25 CYS HB2 H 3.1550 0.02 1
206 25 25 CYS HB3 H 2.9200 0.02 1
207 25 25 CYS CA C 56.1800 0.3 1
208 25 25 CYS CB C 38.8600 0.3 1
209 25 25 CYS N N 121.9300 0.2 1
210 26 26 GLN H H 9.0210 0.02 1
211 26 26 GLN HA H 4.5800 0.02 1
212 26 26 GLN HB2 H 1.9290 0.02 1
213 26 26 GLN HB3 H 2.0550 0.02 1
214 26 26 GLN HG2 H 2.2460 0.02 2
215 26 26 GLN HG3 H 2.4250 0.02 2
216 26 26 GLN HE21 H 7.0040 0.02 1
217 26 26 GLN HE22 H 6.7200 0.02 1
218 26 26 GLN CA C 55.0300 0.3 1
219 26 26 GLN CB C 30.3300 0.3 1
220 26 26 GLN CG C 33.6300 0.3 1
221 26 26 GLN N N 133.6380 0.2 1
222 26 26 GLN NE2 N 112.2400 0.2 1
223 27 27 VAL H H 8.6420 0.02 1
224 27 27 VAL HA H 4.0680 0.02 1
225 27 27 VAL HB H 1.9200 0.02 1
226 27 27 VAL HG1 H 0.6740 0.02 1
227 27 27 VAL HG2 H 0.9030 0.02 1
228 27 27 VAL CA C 63.4500 0.3 1
229 27 27 VAL CB C 32.7100 0.3 1
230 27 27 VAL CG1 C 20.7800 0.3 1
231 27 27 VAL CG2 C 20.9000 0.3 1
232 27 27 VAL N N 125.7370 0.2 1
233 28 28 LEU H H 8.6210 0.02 1
234 28 28 LEU HA H 4.7050 0.02 1
235 28 28 LEU HB2 H 1.9190 0.02 1
236 28 28 LEU HB3 H 1.8000 0.02 1
237 28 28 LEU HG H 1.7960 0.02 1
238 28 28 LEU HD1 H 1.0300 0.02 1
239 28 28 LEU HD2 H 0.9270 0.02 1
240 28 28 LEU CA C 56.7000 0.3 1
241 28 28 LEU CB C 42.3400 0.3 1
242 28 28 LEU CG C 28.4800 0.3 1
243 28 28 LEU CD1 C 25.1800 0.3 1
244 28 28 LEU CD2 C 23.8000 0.3 1
245 28 28 LEU N N 130.4570 0.2 1
246 29 29 ASN H H 8.6080 0.02 1
247 29 29 ASN HA H 4.9000 0.02 1
248 29 29 ASN HB2 H 3.2210 0.02 1
249 29 29 ASN HB3 H 3.2210 0.02 1
250 29 29 ASN HD21 H 7.8790 0.02 1
251 29 29 ASN HD22 H 6.9950 0.02 1
252 29 29 ASN CA C 53.0000 0.3 1
253 29 29 ASN CB C 37.6000 0.3 1
254 29 29 ASN N N 115.5900 0.2 1
255 29 29 ASN ND2 N 115.2200 0.2 1
256 30 30 PRO HA H 4.1970 0.02 1
257 30 30 PRO HB2 H 1.2110 0.02 1
258 30 30 PRO HB3 H 2.2340 0.02 1
259 30 30 PRO HG2 H 2.0850 0.02 1
260 30 30 PRO HG3 H 1.8940 0.02 1
261 30 30 PRO HD2 H 3.6930 0.02 1
262 30 30 PRO HD3 H 3.9130 0.02 1
263 30 30 PRO CA C 65.9000 0.3 1
264 30 30 PRO CB C 31.9900 0.3 1
265 30 30 PRO CG C 28.2500 0.3 1
266 30 30 PRO CD C 51.1780 0.3 1
267 31 31 TYR H H 8.6750 0.02 1
268 31 31 TYR HA H 4.3650 0.02 1
269 31 31 TYR HB2 H 2.8600 0.02 1
270 31 31 TYR HB3 H 3.3550 0.02 1
271 31 31 TYR HD1 H 7.0100 0.02 3
272 31 31 TYR HD2 H 7.0100 0.02 3
273 31 31 TYR HE1 H 6.6930 0.02 3
274 31 31 TYR HE2 H 6.6930 0.02 3
275 31 31 TYR CA C 58.4100 0.3 1
276 31 31 TYR CB C 39.2500 0.3 1
277 31 31 TYR CD1 C 133.5300 0.3 3
278 31 31 TYR CD2 C 133.5300 0.3 3
279 31 31 TYR CE1 C 118.1800 0.3 3
280 31 31 TYR CE2 C 118.1800 0.3 3
281 31 31 TYR N N 112.9600 0.2 1
282 32 32 TYR H H 7.8910 0.02 1
283 32 32 TYR HA H 4.5730 0.02 1
284 32 32 TYR HB2 H 2.8050 0.02 1
285 32 32 TYR HB3 H 2.6390 0.02 1
286 32 32 TYR HD1 H 6.8210 0.02 3
287 32 32 TYR HD2 H 6.8210 0.02 3
288 32 32 TYR HE1 H 6.4600 0.02 3
289 32 32 TYR HE2 H 6.4600 0.02 3
290 32 32 TYR CA C 61.3300 0.3 1
291 32 32 TYR CB C 42.7100 0.3 1
292 32 32 TYR CD1 C 132.6800 0.3 3
293 32 32 TYR CD2 C 132.6800 0.3 3
294 32 32 TYR CE1 C 117.9100 0.3 3
295 32 32 TYR CE2 C 117.9100 0.3 3
296 32 32 TYR N N 124.6600 0.2 1
297 33 33 SER H H 6.6380 0.02 1
298 33 33 SER HA H 5.1620 0.02 1
299 33 33 SER HB2 H 2.8290 0.02 1
300 33 33 SER HB3 H 3.5260 0.02 1
301 33 33 SER CA C 56.1760 0.3 1
302 33 33 SER CB C 65.8800 0.3 1
303 33 33 SER N N 124.5100 0.2 1
304 34 34 GLN H H 9.0670 0.02 1
305 34 34 GLN HA H 4.7960 0.02 1
306 34 34 GLN HB2 H 1.5570 0.02 1
307 34 34 GLN HB3 H 1.9160 0.02 1
308 34 34 GLN HG2 H 2.0020 0.02 2
309 34 34 GLN HG3 H 2.1060 0.02 2
310 34 34 GLN HE21 H 7.7780 0.02 1
311 34 34 GLN HE22 H 6.5570 0.02 1
312 34 34 GLN CA C 54.4800 0.3 1
313 34 34 GLN CB C 34.5200 0.3 1
314 34 34 GLN CG C 33.9700 0.3 1
315 34 34 GLN N N 127.7670 0.2 1
316 34 34 GLN NE2 N 108.2520 0.2 1
317 35 35 CYS H H 8.4840 0.02 1
318 35 35 CYS HA H 5.0610 0.02 1
319 35 35 CYS HB2 H 3.0310 0.02 1
320 35 35 CYS HB3 H 3.0310 0.02 1
321 35 35 CYS CA C 53.7300 0.3 1
322 35 35 CYS CB C 37.7400 0.3 1
323 35 35 CYS N N 123.6200 0.2 1
324 36 36 LEU H H 9.0380 0.02 1
325 36 36 LEU HA H 4.4890 0.02 1
326 36 36 LEU HB2 H 1.5670 0.02 1
327 36 36 LEU HB3 H 1.5670 0.02 1
328 36 36 LEU HG H 1.3160 0.02 1
329 36 36 LEU HD1 H 0.9440 0.02 2
330 36 36 LEU HD2 H 1.0060 0.02 2
331 36 36 LEU CA C 55.8740 0.3 1
332 36 36 LEU CB C 47.7000 0.3 1
333 36 36 LEU CG C 27.1900 0.3 1
334 36 36 LEU CD1 C 25.7300 0.3 2
335 36 36 LEU CD2 C 23.4200 0.3 2
336 36 36 LEU N N 135.4600 0.2 1
stop_
save_
save_assigned_chemical_shifts_1_2
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-1H TOCSY'
'2D DQF-COSY'
'2D 1H-1H NOESY'
'2D 1H-13C HSQC'
'2D 1H-13C HSQC-TOCSY'
'2D 1H-15N HSQC'
'2D 1H-13C H2BC'
stop_
loop_
_Sample_label
$sample_1
$sample_2
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chem_shift_reference_1
_Mol_system_component_name entity_2
_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
1 101 1 MAN H1 H 4.9460 0.02 1
2 101 1 MAN H2 H 3.7660 0.02 1
3 101 1 MAN H3 H 3.8710 0.02 1
4 101 1 MAN H4 H 3.7170 0.02 1
5 101 1 MAN H5 H 3.8190 0.02 1
6 101 1 MAN H61 H 3.8450 0.02 2
7 101 1 MAN H62 H 3.9820 0.02 2
8 101 1 MAN C1 C 103.4500 0.3 1
9 101 1 MAN C2 C 72.9930 0.3 1
10 101 1 MAN C3 C 73.4490 0.3 1
11 101 1 MAN C4 C 70.2690 0.3 1
12 101 1 MAN C5 C 75.7920 0.3 1
13 101 1 MAN C6 C 63.9000 0.3 1
stop_
save_