data_27277
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
1H, 13C and 15N chemical shift assignments for carbohydrate binding module 14 (CBM14)
;
_BMRB_accession_number 27277
_BMRB_flat_file_name bmr27277.str
_Entry_type original
_Submission_date 2017-10-10
_Accession_date 2017-10-10
_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 Madland Eva . .
2 Aachmann Finn L. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 281
"13C chemical shifts" 187
"15N chemical shifts" 50
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2020-03-03 update BMRB 'update entry citation'
2020-01-08 original author 'original release'
stop_
_Original_release_date 2017-10-10
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
NMR and Fluorescence Spectroscopies Reveal the Preorganized Binding Site in Family 14 Carbohydrate-Binding Module from Human Chitotriosidase
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 31891077
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Madland Eva . .
2 Crasson Oscar . .
3 Vandevenne Marylene . .
4 Sorlie Morten . .
5 Aachmann Finn L. .
stop_
_Journal_abbreviation 'ACS Omega'
_Journal_name_full 'ACS omega'
_Journal_volume 4
_Journal_issue 26
_Journal_ISSN 2470-1343
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 21975
_Page_last 21984
_Year 2019
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name CBM14
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
CBM14 $CBM14
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_CBM14
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common CBM14
_Molecular_mass .
_Mol_thiol_state 'all disulfide bound'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 57
_Mol_residue_sequence
;
GSPTFCQGKADGLYPNPRER
SSFYSCAAGRLFQQSCPTGL
VFSNSCKCCTWNGLVPR
;
loop_
_Residue_seq_code
_Residue_label
1 GLY 2 SER 3 PRO 4 THR 5 PHE
6 CYS 7 GLN 8 GLY 9 LYS 10 ALA
11 ASP 12 GLY 13 LEU 14 TYR 15 PRO
16 ASN 17 PRO 18 ARG 19 GLU 20 ARG
21 SER 22 SER 23 PHE 24 TYR 25 SER
26 CYS 27 ALA 28 ALA 29 GLY 30 ARG
31 LEU 32 PHE 33 GLN 34 GLN 35 SER
36 CYS 37 PRO 38 THR 39 GLY 40 LEU
41 VAL 42 PHE 43 SER 44 ASN 45 SER
46 CYS 47 LYS 48 CYS 49 CYS 50 THR
51 TRP 52 ASN 53 GLY 54 LEU 55 VAL
56 PRO 57 ARG
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 Q13231.1 . . . . . .
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$CBM14 Human 9606 Eukaryota Metazoa Homo sapiens
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
$CBM14 'recombinant technology' . Escherichia coli . pET26b(+)-ASBlaP-Thb-CBM14-Thb
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_15N_sample
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Concentration_min_value
_Concentration_max_value
_Isotopic_labeling
$CBM14 0.15 mM 0.1 0.2 '[U-98% 15N]'
'sodium phosphate' 50 mM . . 'natural abundance'
stop_
save_
save_13C_15N_sample
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Concentration_min_value
_Concentration_max_value
_Isotopic_labeling
$CBM14 0.15 mM 0.1 0.2 '[U-98% 13C; U-98% 15N]'
'sodium phosphate' 50 mM . . 'natural abundance'
stop_
save_
save_D2O_sample
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Concentration_min_value
_Concentration_max_value
_Isotopic_labeling
$CBM14 0.15 mM 0.1 0.2 'natural abundance'
'sodium phosphate' 50 mM . . 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_TOPSPIN
_Saveframe_category software
_Name TOPSPIN
_Version 3.5
loop_
_Vendor
_Address
_Electronic_address
'Bruker Biospin' . .
stop_
loop_
_Task
collection
stop_
_Details .
save_
save_CARA
_Saveframe_category software
_Name CARA
_Version 1.5
loop_
_Vendor
_Address
_Electronic_address
'Keller and Wuthrich' . .
stop_
loop_
_Task
'chemical shift assignment'
stop_
_Details .
save_
save_XEASY
_Saveframe_category software
_Name XEASY
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Bartels et al.' . .
stop_
loop_
_Task
'chemical shift assignment'
stop_
_Details .
save_
save_CYANA
_Saveframe_category software
_Name CYANA
_Version 3.97
loop_
_Vendor
_Address
_Electronic_address
'Guntert, Mumenthaler and Wuthrich' . .
stop_
loop_
_Task
'structure solution'
stop_
_Details .
save_
save_YASARA
_Saveframe_category software
_Name YASARA
_Version .
loop_
_Vendor
_Address
_Electronic_address
YASARA . .
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 800
_Details 'Bruker 800 MHz Avance III HD equipped with a 5-mm cryogenic CP-TCI z-gradient probe'
save_
#############################
# NMR applied experiments #
#############################
save_2D_1H-15N_HSQC_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC'
_Sample_label $15N_sample
save_
save_2D_1H-13C_HSQC_aliphatic_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC aliphatic'
_Sample_label $13C_15N_sample
save_
save_3D_HNCA_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCA'
_Sample_label $13C_15N_sample
save_
save_3D_HNCO_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCO'
_Sample_label $13C_15N_sample
save_
save_3D_CBCA(CO)NH_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CBCA(CO)NH'
_Sample_label $13C_15N_sample
save_
save_3D_HNCACB_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCACB'
_Sample_label $13C_15N_sample
save_
save_3D_HN(CO)CA_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HN(CO)CA'
_Sample_label $13C_15N_sample
save_
save_3D_HCCH-TOCSY_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HCCH-TOCSY'
_Sample_label $13C_15N_sample
save_
save_3D_H(CCO)NH_9
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D H(CCO)NH'
_Sample_label $13C_15N_sample
save_
save_3D_1H-15N_NOESY_10
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N NOESY'
_Sample_label $13C_15N_sample
save_
save_3D_1H-15N_TOCSY_11
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N TOCSY'
_Sample_label $15N_sample
save_
save_3D_1H-13C_NOESY_aliphatic_12
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-13C NOESY aliphatic'
_Sample_label $13C_15N_sample
save_
save_2D_1H-1H_NOESY_13
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H NOESY'
_Sample_label $D2O_sample
save_
save_2D_1H-1H_COSY_14
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H COSY'
_Sample_label $D2O_sample
save_
save_2D_1H-1H_TOCSY_15
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H TOCSY'
_Sample_label $D2O_sample
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' 0.11 . M
pH 5.5 . pH
pressure 1 . atm
temperature 298.1 . K
stop_
save_
save_sample_conditions_2
_Saveframe_category sample_conditions
_Details 'Sample was freeze dried and dissolved in D2O'
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
'ionic strength' 0.11 . M
pH 5.5 . pH
pressure 1 . atm
temperature 298.1 . 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
water H 1 protons ppm 4.75 internal direct . . . 1
DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 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_chem_shift_list_1
_Saveframe_category assigned_chemical_shifts
_Details
;
Reference offsets:
CO: 3.04ppm
CA: -0.73ppm
CB: -1.22ppm
N: -0.80ppm
;
loop_
_Software_label
$CARA
stop_
loop_
_Experiment_label
'2D 1H-15N HSQC'
'2D 1H-13C HSQC aliphatic'
'3D HNCA'
'3D HNCO'
'3D CBCA(CO)NH'
'3D HNCACB'
'3D HN(CO)CA'
'3D HCCH-TOCSY'
'3D H(CCO)NH'
'3D 1H-15N TOCSY'
'2D 1H-1H NOESY'
'2D 1H-1H COSY'
'2D 1H-1H TOCSY'
stop_
loop_
_Sample_label
$15N_sample
$13C_15N_sample
$D2O_sample
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name CBM14
_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 3 3 PRO HA H 4.45 0.02 1
2 3 3 PRO HB2 H 2.23 0.02 2
3 3 3 PRO HB3 H 1.81 0.02 2
4 3 3 PRO HG2 H 1.95 0.02 2
5 3 3 PRO HG3 H 2.01 0.02 2
6 3 3 PRO HD2 H 3.79 0.02 2
7 3 3 PRO HD3 H 3.64 0.02 2
8 3 3 PRO CA C 65.2 0.2 1
9 3 3 PRO CB C 33.6 0.2 1
10 3 3 PRO CG C 29.0 0.2 1
11 3 3 PRO CD C 52.0 0.2 1
12 4 4 THR H H 8.05 0.02 1
13 4 4 THR HA H 4.29 0.02 1
14 4 4 THR HB H 4.38 0.02 1
15 4 4 THR HG2 H 1.13 0.02 1
16 4 4 THR C C 173.5 0.2 1
17 4 4 THR CA C 62.7 0.2 1
18 4 4 THR CB C 71.1 0.2 1
19 4 4 THR CG2 C 22.8 0.2 1
20 4 4 THR N N 111.7 0.2 1
21 5 5 PHE H H 7.98 0.02 1
22 5 5 PHE HA H 3.82 0.02 1
23 5 5 PHE HB2 H 3.08 0.02 2
24 5 5 PHE HB3 H 2.36 0.02 2
25 5 5 PHE HZ H 7.14 0.02 1
26 5 5 PHE C C 172.8 0.2 1
27 5 5 PHE CA C 63.4 0.2 1
28 5 5 PHE CB C 41.2 0.2 1
29 5 5 PHE N N 121.9 0.2 1
30 6 6 CYS H H 7.96 0.02 1
31 6 6 CYS HA H 4.04 0.02 1
32 6 6 CYS HB2 H 2.81 0.02 2
33 6 6 CYS HB3 H 2.28 0.02 2
34 6 6 CYS C C 172.4 0.2 1
35 6 6 CYS CA C 56.4 0.2 1
36 6 6 CYS CB C 38.8 0.2 1
37 6 6 CYS N N 110.0 0.2 1
38 7 7 GLN H H 7.43 0.02 1
39 7 7 GLN HA H 3.93 0.02 1
40 7 7 GLN HB2 H 2.05 0.02 2
41 7 7 GLN HB3 H 1.94 0.02 2
42 7 7 GLN HG2 H 2.28 0.02 2
43 7 7 GLN HG3 H 2.26 0.02 2
44 7 7 GLN C C 174.3 0.2 1
45 7 7 GLN CA C 59.2 0.2 1
46 7 7 GLN CB C 28.3 0.2 1
47 7 7 GLN CG C 35.1 0.2 1
48 7 7 GLN N N 122.1 0.2 1
49 8 8 GLY H H 8.88 0.02 1
50 8 8 GLY HA2 H 3.95 0.02 2
51 8 8 GLY HA3 H 3.65 0.02 2
52 8 8 GLY C C 171.0 0.2 1
53 8 8 GLY CA C 46.6 0.2 1
54 8 8 GLY N N 114.9 0.2 1
55 9 9 LYS H H 7.56 0.02 1
56 9 9 LYS HA H 4.38 0.02 1
57 9 9 LYS HB2 H 1.55 0.02 2
58 9 9 LYS HB3 H 1.46 0.02 2
59 9 9 LYS HG2 H 0.93 0.02 2
60 9 9 LYS HG3 H 0.81 0.02 2
61 9 9 LYS HD2 H 0.69 0.02 2
62 9 9 LYS HD3 H 0.59 0.02 2
63 9 9 LYS HE2 H 2.31 0.02 2
64 9 9 LYS HE3 H 2.04 0.02 2
65 9 9 LYS C C 173.7 0.2 1
66 9 9 LYS CA C 56.4 0.2 1
67 9 9 LYS CB C 35.7 0.2 1
68 9 9 LYS CG C 26.7 0.2 1
69 9 9 LYS CD C 29.6 0.2 1
70 9 9 LYS CE C 43.4 0.2 1
71 9 9 LYS N N 119.4 0.2 1
72 10 10 ALA H H 8.31 0.02 1
73 10 10 ALA HA H 4.22 0.02 1
74 10 10 ALA HB H 1.38 0.02 1
75 10 10 ALA C C 175.6 0.2 1
76 10 10 ALA CA C 52.8 0.2 1
77 10 10 ALA CB C 20.2 0.2 1
78 10 10 ALA N N 125.0 0.2 1
79 11 11 ASP H H 8.68 0.02 1
80 11 11 ASP HA H 4.52 0.02 1
81 11 11 ASP HB2 H 2.79 0.02 2
82 11 11 ASP HB3 H 2.61 0.02 2
83 11 11 ASP C C 174.0 0.2 1
84 11 11 ASP CA C 56.7 0.2 1
85 11 11 ASP CB C 41.0 0.2 1
86 11 11 ASP N N 123.1 0.2 1
87 12 12 GLY H H 8.45 0.02 1
88 12 12 GLY HA2 H 4.31 0.02 2
89 12 12 GLY HA3 H 3.87 0.02 2
90 12 12 GLY C C 168.1 0.2 1
91 12 12 GLY CA C 45.9 0.2 1
92 12 12 GLY N N 108.7 0.2 1
93 13 13 LEU H H 8.12 0.02 1
94 13 13 LEU HA H 5.51 0.02 1
95 13 13 LEU HB2 H 1.66 0.02 2
96 13 13 LEU HB3 H 1.20 0.02 2
97 13 13 LEU HG H 1.77 0.02 1
98 13 13 LEU HD1 H 0.96 0.02 1
99 13 13 LEU HD2 H 0.84 0.02 1
100 13 13 LEU C C 173.8 0.2 1
101 13 13 LEU CA C 55.0 0.2 1
102 13 13 LEU CB C 45.5 0.2 1
103 13 13 LEU CG C 28.5 0.2 1
104 13 13 LEU CD1 C 24.7 0.2 1
105 13 13 LEU CD2 C 26.2 0.2 1
106 13 13 LEU N N 118.0 0.2 1
107 14 14 TYR H H 9.32 0.02 1
108 14 14 TYR HA H 4.91 0.02 1
109 14 14 TYR HB2 H 3.29 0.02 2
110 14 14 TYR HB3 H 2.57 0.02 2
111 14 14 TYR C C 168.8 0.2 1
112 14 14 TYR CA C 56.8 0.2 1
113 14 14 TYR CB C 43.3 0.2 1
114 14 14 TYR N N 119.1 0.2 1
115 15 15 PRO HA H 4.24 0.02 1
116 15 15 PRO HB2 H 1.97 0.02 2
117 15 15 PRO HB3 H 1.94 0.02 2
118 15 15 PRO HG2 H 2.33 0.02 2
119 15 15 PRO HG3 H 2.05 0.02 2
120 15 15 PRO HD2 H 3.71 0.02 2
121 15 15 PRO HD3 H 3.65 0.02 2
122 15 15 PRO CA C 65.2 0.2 1
123 15 15 PRO CB C 33.2 0.2 1
124 15 15 PRO CG C 33.8 0.2 1
125 15 15 PRO CD C 52.1 0.2 1
126 16 16 ASN H H 8.05 0.02 1
127 16 16 ASN HA H 4.02 0.02 1
128 16 16 ASN HB2 H 3.03 0.02 2
129 16 16 ASN HB3 H 1.32 0.02 2
130 16 16 ASN HD21 H 6.85 0.02 1
131 16 16 ASN HD22 H 7.21 0.02 1
132 16 16 ASN CA C 50.7 0.2 1
133 16 16 ASN CB C 39.8 0.2 1
134 16 16 ASN N N 119.5 0.2 1
135 16 16 ASN ND2 N 111.8 0.2 1
136 17 17 PRO HA H 4.26 0.02 1
137 17 17 PRO HB2 H 2.16 0.02 2
138 17 17 PRO HB3 H 1.83 0.02 2
139 17 17 PRO HG2 H 1.95 0.02 2
140 17 17 PRO HG3 H 1.83 0.02 2
141 17 17 PRO HD2 H 3.73 0.02 2
142 17 17 PRO HD3 H 3.52 0.02 2
143 17 17 PRO CA C 64.9 0.2 1
144 17 17 PRO CB C 33.2 0.2 1
145 17 17 PRO CG C 28.7 0.2 1
146 17 17 PRO CD C 52.3 0.2 1
147 18 18 ARG H H 7.77 0.02 1
148 18 18 ARG HA H 4.26 0.02 1
149 18 18 ARG HB2 H 1.64 0.02 2
150 18 18 ARG HB3 H 1.57 0.02 2
151 18 18 ARG HG2 H 1.56 0.02 2
152 18 18 ARG HG3 H 1.34 0.02 2
153 18 18 ARG HD2 H 3.15 0.02 2
154 18 18 ARG HD3 H 3.12 0.02 2
155 18 18 ARG C C 173.2 0.2 1
156 18 18 ARG CA C 57.4 0.2 1
157 18 18 ARG CB C 32.8 0.2 1
158 18 18 ARG CG C 28.6 0.2 1
159 18 18 ARG CD C 44.2 0.2 1
160 18 18 ARG N N 114.5 0.2 1
161 19 19 GLU H H 6.84 0.02 1
162 19 19 GLU HA H 4.54 0.02 1
163 19 19 GLU HB2 H 1.84 0.02 2
164 19 19 GLU HB3 H 1.67 0.02 2
165 19 19 GLU HG2 H 2.05 0.02 2
166 19 19 GLU HG3 H 2.00 0.02 2
167 19 19 GLU C C 172.5 0.2 1
168 19 19 GLU CA C 56.5 0.2 1
169 19 19 GLU CB C 33.2 0.2 1
170 19 19 GLU CG C 37.0 0.2 1
171 19 19 GLU N N 118.3 0.2 1
172 20 20 ARG H H 8.73 0.02 1
173 20 20 ARG HA H 4.49 0.02 1
174 20 20 ARG HB2 H 1.96 0.02 2
175 20 20 ARG HB3 H 1.87 0.02 2
176 20 20 ARG HG2 H 1.76 0.02 2
177 20 20 ARG HG3 H 1.75 0.02 2
178 20 20 ARG HD2 H 3.24 0.02 2
179 20 20 ARG HD3 H 3.22 0.02 2
180 20 20 ARG C C 173.8 0.2 1
181 20 20 ARG CA C 59.6 0.2 1
182 20 20 ARG CB C 31.4 0.2 1
183 20 20 ARG CG C 28.7 0.2 1
184 20 20 ARG CD C 44.5 0.2 1
185 20 20 ARG N N 123.8 0.2 1
186 21 21 SER H H 8.10 0.02 1
187 21 21 SER HA H 4.41 0.02 1
188 21 21 SER HB2 H 4.47 0.02 2
189 21 21 SER HB3 H 4.43 0.02 2
190 21 21 SER C C 169.6 0.2 1
191 21 21 SER CA C 60.4 0.2 1
192 21 21 SER CB C 64.7 0.2 1
193 21 21 SER N N 110.3 0.2 1
194 22 22 SER H H 7.55 0.02 1
195 22 22 SER HA H 5.09 0.02 1
196 22 22 SER HB2 H 3.73 0.02 2
197 22 22 SER HB3 H 3.67 0.02 2
198 22 22 SER C C 167.7 0.2 1
199 22 22 SER CA C 57.6 0.2 1
200 22 22 SER CB C 67.1 0.2 1
201 22 22 SER N N 115.7 0.2 1
202 23 23 PHE H H 8.35 0.02 1
203 23 23 PHE HA H 4.28 0.02 1
204 23 23 PHE HB2 H 1.88 0.02 2
205 23 23 PHE HB3 H 1.82 0.02 2
206 23 23 PHE HZ H 7.04 0.02 1
207 23 23 PHE C C 169.5 0.2 1
208 23 23 PHE CA C 57.2 0.2 1
209 23 23 PHE CB C 40.1 0.2 1
210 23 23 PHE N N 114.5 0.2 1
211 24 24 TYR H H 9.03 0.02 1
212 24 24 TYR HA H 5.18 0.02 1
213 24 24 TYR HB2 H 2.60 0.02 2
214 24 24 TYR HB3 H 2.58 0.02 2
215 24 24 TYR C C 172.3 0.2 1
216 24 24 TYR CA C 54.6 0.2 1
217 24 24 TYR CB C 41.6 0.2 1
218 24 24 TYR N N 119.0 0.2 1
219 25 25 SER H H 8.88 0.02 1
220 25 25 SER HA H 5.51 0.02 1
221 25 25 SER HB2 H 3.93 0.02 2
222 25 25 SER HB3 H 3.70 0.02 2
223 25 25 SER C C 171.8 0.2 1
224 25 25 SER CA C 57.3 0.2 1
225 25 25 SER CB C 66.1 0.2 1
226 25 25 SER N N 116.3 0.2 1
227 26 26 CYS H H 9.28 0.02 1
228 26 26 CYS HA H 5.86 0.02 1
229 26 26 CYS HB2 H 3.53 0.02 2
230 26 26 CYS HB3 H 2.92 0.02 2
231 26 26 CYS C C 172.7 0.2 1
232 26 26 CYS CA C 53.9 0.2 1
233 26 26 CYS CB C 40.0 0.2 1
234 26 26 CYS N N 123.2 0.2 1
235 27 27 ALA H H 9.04 0.02 1
236 27 27 ALA HA H 4.61 0.02 1
237 27 27 ALA HB H 1.31 0.02 1
238 27 27 ALA C C 173.8 0.2 1
239 27 27 ALA CA C 52.8 0.2 1
240 27 27 ALA CB C 21.7 0.2 1
241 27 27 ALA N N 127.5 0.2 1
242 28 28 ALA H H 10.24 0.02 1
243 28 28 ALA HA H 4.09 0.02 1
244 28 28 ALA HB H 1.29 0.02 1
245 28 28 ALA C C 174.9 0.2 1
246 28 28 ALA CA C 53.9 0.2 1
247 28 28 ALA CB C 18.4 0.2 1
248 28 28 ALA N N 132.4 0.2 1
249 29 29 GLY H H 9.01 0.02 1
250 29 29 GLY HA2 H 4.02 0.02 2
251 29 29 GLY HA3 H 3.41 0.02 2
252 29 29 GLY C C 170.7 0.2 1
253 29 29 GLY CA C 46.8 0.2 1
254 29 29 GLY N N 104.5 0.2 1
255 30 30 ARG H H 7.95 0.02 1
256 30 30 ARG HA H 4.30 0.02 1
257 30 30 ARG HB2 H 1.57 0.02 2
258 30 30 ARG HB3 H 1.48 0.02 2
259 30 30 ARG HG2 H 1.48 0.02 2
260 30 30 ARG HG3 H 1.71 0.02 2
261 30 30 ARG HD2 H 3.12 0.02 2
262 30 30 ARG HD3 H 3.01 0.02 2
263 30 30 ARG CA C 56.4 0.2 1
264 30 30 ARG CB C 32.9 0.2 1
265 30 30 ARG CG C 28.3 0.2 1
266 30 30 ARG CD C 44.7 0.2 1
267 30 30 ARG N N 122.5 0.2 1
268 31 31 LEU H H 7.88 0.02 1
269 31 31 LEU HA H 5.02 0.02 1
270 31 31 LEU HB2 H 1.49 0.02 2
271 31 31 LEU HB3 H 1.27 0.02 2
272 31 31 LEU HG H 1.01 0.02 1
273 31 31 LEU HD1 H 0.39 0.02 1
274 31 31 LEU HD2 H 0.29 0.02 1
275 31 31 LEU C C 173.2 0.2 1
276 31 31 LEU CA C 56.0 0.2 1
277 31 31 LEU CB C 45.7 0.2 1
278 31 31 LEU CG C 28.9 0.2 1
279 31 31 LEU CD1 C 26.8 0.2 1
280 31 31 LEU CD2 C 25.9 0.2 1
281 31 31 LEU N N 124.4 0.2 1
282 32 32 PHE H H 9.26 0.02 1
283 32 32 PHE HA H 4.66 0.02 1
284 32 32 PHE HB2 H 2.96 0.02 2
285 32 32 PHE HB3 H 2.95 0.02 2
286 32 32 PHE C C 171.7 0.2 1
287 32 32 PHE CA C 58.3 0.2 1
288 32 32 PHE CB C 42.2 0.2 1
289 32 32 PHE N N 126.9 0.2 1
290 33 33 GLN H H 8.75 0.02 1
291 33 33 GLN HA H 4.64 0.02 1
292 33 33 GLN HB2 H 1.72 0.02 2
293 33 33 GLN HB3 H 1.53 0.02 2
294 33 33 GLN HG2 H 2.05 0.02 2
295 33 33 GLN HG3 H 1.92 0.02 2
296 33 33 GLN CA C 57.1 0.2 1
297 33 33 GLN CB C 30.5 0.2 1
298 33 33 GLN CG C 35.5 0.2 1
299 33 33 GLN N N 125.3 0.2 1
300 34 34 GLN H H 8.08 0.02 1
301 34 34 GLN HA H 4.37 0.02 1
302 34 34 GLN HB2 H 1.22 0.02 2
303 34 34 GLN HB3 H 0.35 0.02 2
304 34 34 GLN HG2 H 1.86 0.02 2
305 34 34 GLN HG3 H 1.78 0.02 2
306 34 34 GLN C C 170.9 0.2 1
307 34 34 GLN CA C 55.1 0.2 1
308 34 34 GLN CB C 33.9 0.2 1
309 34 34 GLN CG C 35.1 0.2 1
310 34 34 GLN N N 123.8 0.2 1
311 35 35 SER H H 8.32 0.02 1
312 35 35 SER HA H 4.78 0.02 1
313 35 35 SER HB2 H 3.82 0.02 2
314 35 35 SER HB3 H 3.56 0.02 2
315 35 35 SER C C 172.4 0.2 1
316 35 35 SER CA C 59.1 0.2 1
317 35 35 SER CB C 66.4 0.2 1
318 35 35 SER N N 114.3 0.2 1
319 36 36 CYS H H 8.98 0.02 1
320 36 36 CYS HA H 5.14 0.02 1
321 36 36 CYS HB2 H 2.83 0.02 2
322 36 36 CYS HB3 H 2.77 0.02 2
323 36 36 CYS C C 170.1 0.2 1
324 36 36 CYS CA C 54.3 0.2 1
325 36 36 CYS CB C 39.1 0.2 1
326 36 36 CYS N N 121.4 0.2 1
327 37 37 PRO HA H 4.42 0.02 1
328 37 37 PRO HB2 H 2.22 0.02 2
329 37 37 PRO HB3 H 1.96 0.02 2
330 37 37 PRO HG2 H 1.81 0.02 2
331 37 37 PRO HG3 H 1.62 0.02 2
332 37 37 PRO HD2 H 3.79 0.02 2
333 37 37 PRO HD3 H 3.65 0.02 2
334 37 37 PRO CA C 64.4 0.2 1
335 37 37 PRO CB C 33.4 0.2 1
336 37 37 PRO CD C 52.1 0.2 1
337 38 38 THR H H 8.04 0.02 1
338 38 38 THR HA H 3.86 0.02 1
339 38 38 THR HB H 3.88 0.02 1
340 38 38 THR HG2 H 1.17 0.02 1
341 38 38 THR CA C 66.4 0.2 1
342 38 38 THR CB C 70.5 0.2 1
343 38 38 THR CG2 C 22.7 0.2 1
344 38 38 THR N N 116.2 0.2 1
345 39 39 GLY H H 8.73 0.02 1
346 39 39 GLY HA2 H 4.24 0.02 2
347 39 39 GLY HA3 H 3.55 0.02 2
348 39 39 GLY C C 170.8 0.2 1
349 39 39 GLY CA C 46.3 0.2 1
350 39 39 GLY N N 115.3 0.2 1
351 40 40 LEU H H 8.05 0.02 1
352 40 40 LEU HA H 4.67 0.02 1
353 40 40 LEU HB2 H 1.57 0.02 2
354 40 40 LEU HB3 H 1.27 0.02 2
355 40 40 LEU HG H 1.13 0.02 1
356 40 40 LEU HD1 H 0.45 0.02 1
357 40 40 LEU HD2 H 0.32 0.02 1
358 40 40 LEU C C 173.4 0.2 1
359 40 40 LEU CA C 55.6 0.2 1
360 40 40 LEU CB C 44.6 0.2 1
361 40 40 LEU CG C 29.4 0.2 1
362 40 40 LEU CD2 C 24.1 0.2 1
363 40 40 LEU N N 120.4 0.2 1
364 41 41 VAL H H 8.88 0.02 1
365 41 41 VAL HA H 4.56 0.02 1
366 41 41 VAL HB H 1.93 0.02 1
367 41 41 VAL HG1 H 0.63 0.02 1
368 41 41 VAL HG2 H 0.70 0.02 1
369 41 41 VAL C C 171.8 0.2 1
370 41 41 VAL CA C 60.6 0.2 1
371 41 41 VAL CB C 36.5 0.2 1
372 41 41 VAL CG1 C 19.3 0.2 1
373 41 41 VAL CG2 C 23.2 0.2 1
374 41 41 VAL N N 111.1 0.2 1
375 42 42 PHE H H 8.89 0.02 1
376 42 42 PHE HA H 4.37 0.02 1
377 42 42 PHE HB2 H 2.91 0.02 2
378 42 42 PHE HB3 H 2.68 0.02 2
379 42 42 PHE HZ H 6.43 0.02 1
380 42 42 PHE C C 172.5 0.2 1
381 42 42 PHE CA C 60.4 0.2 1
382 42 42 PHE CB C 40.9 0.2 1
383 42 42 PHE N N 123.1 0.2 1
384 43 43 SER H H 8.13 0.02 1
385 43 43 SER HA H 4.69 0.02 1
386 43 43 SER HB2 H 3.72 0.02 2
387 43 43 SER HB3 H 3.79 0.02 2
388 43 43 SER C C 169.2 0.2 1
389 43 43 SER CA C 56.0 0.2 1
390 43 43 SER CB C 64.4 0.2 1
391 43 43 SER N N 122.9 0.2 1
392 44 44 ASN HA H 4.25 0.02 1
393 44 44 ASN HB2 H 2.76 0.02 2
394 44 44 ASN HB3 H 2.68 0.02 2
395 44 44 ASN CA C 56.4 0.2 1
396 44 44 ASN CB C 40.2 0.2 1
397 45 45 SER H H 7.99 0.02 1
398 45 45 SER HA H 4.09 0.02 1
399 45 45 SER HB2 H 3.71 0.02 2
400 45 45 SER HB3 H 3.67 0.02 2
401 45 45 SER C C 175.6 0.2 1
402 45 45 SER CA C 62.0 0.2 1
403 45 45 SER CB C 63.6 0.2 1
404 45 45 SER N N 112.7 0.2 1
405 47 47 LYS H H 7.57 0.02 1
406 47 47 LYS HA H 3.29 0.02 1
407 47 47 LYS HB2 H 1.35 0.02 2
408 47 47 LYS HB3 H 1.25 0.02 2
409 47 47 LYS HG2 H 1.62 0.02 2
410 47 47 LYS HG3 H 1.53 0.02 2
411 47 47 LYS HD2 H 2.03 0.02 2
412 47 47 LYS HD3 H 1.63 0.02 2
413 47 47 LYS HE2 H 2.95 0.02 2
414 47 47 LYS HE3 H 2.98 0.02 2
415 47 47 LYS CA C 57.7 0.2 1
416 47 47 LYS CB C 25.7 0.2 1
417 47 47 LYS CG C 30.8 0.2 1
418 47 47 LYS CD C 31.0 0.2 1
419 47 47 LYS CE C 44.1 0.2 1
420 47 47 LYS N N 121.3 0.2 1
421 49 49 CYS H H 8.50 0.02 1
422 49 49 CYS HA H 5.16 0.02 1
423 49 49 CYS HB2 H 2.98 0.02 2
424 49 49 CYS HB3 H 2.53 0.02 2
425 49 49 CYS C C 170.9 0.2 1
426 49 49 CYS CA C 56.7 0.2 1
427 49 49 CYS CB C 43.0 0.2 1
428 49 49 CYS N N 119.9 0.2 1
429 50 50 THR H H 9.62 0.02 1
430 50 50 THR HA H 4.55 0.02 1
431 50 50 THR HB H 3.96 0.02 1
432 50 50 THR HG2 H 1.00 0.02 1
433 50 50 THR CA C 60.5 0.2 1
434 50 50 THR CB C 72.1 0.2 1
435 50 50 THR CG2 C 21.2 0.2 1
436 50 50 THR N N 119.2 0.2 1
437 51 51 TRP H H 8.07 0.02 1
438 51 51 TRP HA H 4.59 0.02 1
439 51 51 TRP HB2 H 3.23 0.02 2
440 51 51 TRP HB3 H 3.11 0.02 2
441 51 51 TRP HD1 H 7.56 0.02 1
442 51 51 TRP HE1 H 10.08 0.02 1
443 51 51 TRP HE3 H 7.54 0.02 1
444 51 51 TRP HZ2 H 7.36 0.02 1
445 51 51 TRP HZ3 H 7.08 0.02 1
446 51 51 TRP HH2 H 7.16 0.02 1
447 51 51 TRP C C 173.7 0.2 1
448 51 51 TRP CA C 59.1 0.2 1
449 51 51 TRP CB C 30.8 0.2 1
450 51 51 TRP N N 123.0 0.2 1
451 51 51 TRP NE1 N 129.6 0.2 1
452 52 52 ASN H H 8.52 0.02 1
453 52 52 ASN HA H 4.39 0.02 1
454 52 52 ASN HB2 H 2.61 0.02 2
455 52 52 ASN HB3 H 2.46 0.02 2
456 52 52 ASN HD21 H 6.92 0.02 1
457 52 52 ASN HD22 H 6.74 0.02 1
458 52 52 ASN C C 172.4 0.2 1
459 52 52 ASN CA C 54.4 0.2 1
460 52 52 ASN CB C 40.1 0.2 1
461 52 52 ASN N N 122.5 0.2 1
462 52 52 ASN ND2 N 110.6 0.2 1
463 53 53 GLY H H 7.24 0.02 1
464 53 53 GLY HA2 H 3.63 0.02 2
465 53 53 GLY HA3 H 3.39 0.02 2
466 53 53 GLY C C 170.9 0.2 1
467 53 53 GLY CA C 46.4 0.2 1
468 53 53 GLY N N 108.2 0.2 1
469 54 54 LEU H H 7.78 0.02 1
470 54 54 LEU HA H 4.27 0.02 1
471 54 54 LEU HB2 H 1.58 0.02 2
472 54 54 LEU HB3 H 1.48 0.02 2
473 54 54 LEU HG H 1.86 0.02 1
474 54 54 LEU HD1 H 0.83 0.02 1
475 54 54 LEU HD2 H 0.78 0.02 1
476 54 54 LEU C C 174.3 0.2 1
477 54 54 LEU CA C 56.3 0.2 1
478 54 54 LEU CB C 43.6 0.2 1
479 54 54 LEU CG C 28.6 0.2 1
480 54 54 LEU CD1 C 21.7 0.2 1
481 54 54 LEU CD2 C 24.6 0.2 1
482 54 54 LEU N N 120.7 0.2 1
483 55 55 VAL H H 7.90 0.02 1
484 55 55 VAL HA H 4.27 0.02 1
485 55 55 VAL HB H 1.94 0.02 1
486 55 55 VAL HG1 H 0.86 0.02 1
487 55 55 VAL HG2 H 0.83 0.02 1
488 55 55 VAL C C 171.5 0.2 1
489 55 55 VAL CA C 61.1 0.2 1
490 55 55 VAL CB C 33.7 0.2 1
491 55 55 VAL CG1 C 22.3 0.2 1
492 55 55 VAL CG2 C 22.0 0.2 1
493 55 55 VAL N N 122.2 0.2 1
494 56 56 PRO HA H 3.95 0.02 1
495 56 56 PRO HB2 H 2.39 0.02 2
496 56 56 PRO HB3 H 1.71 0.02 2
497 56 56 PRO HG2 H 2.23 0.02 2
498 56 56 PRO HG3 H 2.08 0.02 2
499 56 56 PRO HD2 H 4.04 0.02 2
500 56 56 PRO HD3 H 3.95 0.02 2
501 56 56 PRO CA C 64.1 0.2 1
502 56 56 PRO CB C 33.3 0.2 1
503 56 56 PRO CG C 28.9 0.2 1
504 56 56 PRO CD C 51.6 0.2 1
505 57 57 ARG H H 7.80 0.02 1
506 57 57 ARG HA H 4.04 0.02 1
507 57 57 ARG HB2 H 1.57 0.02 2
508 57 57 ARG HB3 H 1.70 0.02 2
509 57 57 ARG HG2 H 1.48 0.02 2
510 57 57 ARG HG3 H 1.75 0.02 2
511 57 57 ARG HD2 H 3.09 0.02 2
512 57 57 ARG HD3 H 3.01 0.02 2
513 57 57 ARG C C 178.2 0.2 1
514 57 57 ARG CA C 58.5 0.2 1
515 57 57 ARG CB C 33.0 0.2 1
516 57 57 ARG CG C 28.4 0.2 1
517 57 57 ARG CD C 44.6 0.2 1
518 57 57 ARG N N 126.5 0.2 1
stop_
save_