data_16768
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
EGF
;
_BMRB_accession_number 16768
_BMRB_flat_file_name bmr16768.str
_Entry_type original
_Submission_date 2010-03-08
_Accession_date 2010-03-08
_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 'Hsiao Wen' Huang . .
2 Mohan Sepuru K. .
3 Chin Yu . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 224
"13C chemical shifts" 184
"15N chemical shifts" 48
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2012-11-08 update BMRB 'switch the chemicla shifts of H and N of 11 ASP'
2011-11-28 original author 'original release'
stop_
save_
#############################
# Citation for this entry #
#############################
save_reference_1
_Saveframe_category entry_citation
_Citation_full 'M. Nilges and S.I. O'Donoghue. Ambiguous NOEs and automated NOE assignment. Prog.NMR spectr. 32:107-139, 1998.'
_Citation_title 'The NMR solution structure of human epidermal growth factor (hEGF) at physiological pH and its interactions with suramin'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 21029725
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Huang 'Hsiao Wen' . .
2 Mohan Sepuru K. .
3 Yu Chin . .
stop_
_Journal_abbreviation 'Biochem. Biophys. Res. Commun.'
_Journal_volume 402
_Journal_issue 4
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 705
_Page_last 710
_Year 2010
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name hEGF
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
hEGF $entity
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_entity
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common hEGF
_Molecular_mass 6229.053
_Mol_thiol_state 'all disulfide bound'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 53
_Mol_residue_sequence
;
NSDSECPLSHDGYCLHDGVC
MYIEALDKYACNCVVGYIGE
RCQYRDLKWWELR
;
loop_
_Residue_seq_code
_Residue_label
1 ASN 2 SER 3 ASP 4 SER 5 GLU
6 CYS 7 PRO 8 LEU 9 SER 10 HIS
11 ASP 12 GLY 13 TYR 14 CYS 15 LEU
16 HIS 17 ASP 18 GLY 19 VAL 20 CYS
21 MET 22 TYR 23 ILE 24 GLU 25 ALA
26 LEU 27 ASP 28 LYS 29 TYR 30 ALA
31 CYS 32 ASN 33 CYS 34 VAL 35 VAL
36 GLY 37 TYR 38 ILE 39 GLY 40 GLU
41 ARG 42 CYS 43 GLN 44 TYR 45 ARG
46 ASP 47 LEU 48 LYS 49 TRP 50 TRP
51 GLU 52 LEU 53 ARG
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-02-26
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
BMRB 1377 "epidermal growth factor" 90.57 48 100.00 100.00 5.43e-26
BMRB 1378 "epidermal growth factor" 100.00 53 100.00 100.00 2.60e-30
BMRB 2075 "epidermal growth factor" 98.11 52 100.00 100.00 1.59e-29
BMRB 2076 "epidermal growth factor" 98.11 52 98.08 98.08 1.57e-28
BMRB 2077 "epidermal growth factor" 98.11 52 98.08 98.08 1.13e-28
BMRB 2078 "epidermal growth factor" 98.11 52 98.08 98.08 1.34e-28
PDB 1IVO "Crystal Structure Of The Complex Of Human Epidermal Growth Factor And Receptor Extracellular Domains." 100.00 53 100.00 100.00 2.60e-30
PDB 1JL9 "Crystal Structure Of Human Epidermal Growth Factor" 96.23 51 100.00 100.00 7.27e-29
PDB 1NQL "Structure Of The Extracellular Domain Of Human Epidermal Growth Factor (egf) Receptor In An Inactive (low Ph) Complex With Egf." 100.00 53 100.00 100.00 2.60e-30
PDB 2KV4 Egf 100.00 53 100.00 100.00 2.60e-30
PDB 3NJP "The Extracellular And Transmembrane Domain Interfaces In Epidermal Growth Factor Receptor Signaling" 88.68 47 100.00 100.00 7.14e-26
DBJ BAG61319 "unnamed protein product [Homo sapiens]" 100.00 1165 100.00 100.00 2.96e-28
EMBL CAA28240 "unnamed protein product [Homo sapiens]" 100.00 1207 100.00 100.00 3.48e-28
EMBL CCA96179 "human SP1-epidermal growth factor [synthetic construct]" 100.00 77 100.00 100.00 8.79e-31
EMBL CEK41095 "Skin permeable EGF [synthetic construct]" 100.00 99 100.00 100.00 9.68e-31
GB AAA60744 "epidermal growth factor [synthetic construct]" 100.00 54 100.00 100.00 2.12e-30
GB AAA72173 "epidermal growth factor, partial [synthetic construct]" 100.00 53 100.00 100.00 2.60e-30
GB AAA72241 "epidermal growth factor (urogastrone) [synthetic construct]" 100.00 54 100.00 100.00 2.12e-30
GB AAA72506 "epidermal growth factor, partial [synthetic construct]" 100.00 53 100.00 100.00 2.60e-30
GB AAA72563 "epidermal growth factor [synthetic construct]" 100.00 54 100.00 100.00 2.12e-30
REF NP_001171601 "pro-epidermal growth factor isoform 2 preproprotein [Homo sapiens]" 100.00 1166 100.00 100.00 2.99e-28
REF NP_001171602 "pro-epidermal growth factor isoform 3 preproprotein [Homo sapiens]" 100.00 1165 100.00 100.00 3.16e-28
REF NP_001954 "pro-epidermal growth factor isoform 1 preproprotein [Homo sapiens]" 100.00 1207 100.00 100.00 3.32e-28
REF XP_001088957 "PREDICTED: pro-epidermal growth factor isoform 1 [Macaca mulatta]" 100.00 1208 98.11 98.11 2.52e-27
REF XP_002804220 "PREDICTED: pro-epidermal growth factor isoform 2 [Macaca mulatta]" 100.00 1166 98.11 98.11 2.22e-27
SP P01133 "RecName: Full=Pro-epidermal growth factor; Short=EGF; Contains: RecName: Full=Epidermal growth factor; AltName: Full=Urogastron" 100.00 1207 100.00 100.00 3.32e-28
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
_Strain
$entity Human 9606 Eukaryota Metazoa Homo sapiens 'Origami B (DE3)'
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 'recombinant technology' . Escherichia coli 'Origami B (DE3)' pET-32a
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
$entity 1 mM '[U-100% 13C; U-100% 15N]'
'sodium phosphate' 50 mM 'natural abundance'
'sodium chloride' 20 mM 'natural abundance'
H2O 90 % 'natural abundance'
D2O 10 % 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_Aria
_Saveframe_category software
_Name ARIA
_Version 1.1
loop_
_Vendor
_Address
_Electronic_address
'Dr. Michael Nilges, Institut Pasteur'
;
Unite de Bioinformatique Structurale,
Institut Pasteur, 25-28 rue du Dr Roux,
75015 Paris, France
;
nilges@pasteur.fr
stop_
loop_
_Task
'Automated NOE assignment'
'NMR structure calculation'
stop_
_Details 'ARIA 1.1 is using CNS 1.1'
_Citation_label $reference_1
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model 'Uniform NMR System'
_Field_strength 700
_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_CBCA(CO)NH_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CBCA(CO)NH'
_Sample_label $sample_1
save_
save_3D_C(CO)NH_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D C(CO)NH'
_Sample_label $sample_1
save_
save_3D_HNCO_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCO'
_Sample_label $sample_1
save_
save_3D_HNCA_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCA'
_Sample_label $sample_1
save_
save_3D_HNCACB_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCACB'
_Sample_label $sample_1
save_
save_3D_HBHA(CO)NH_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HBHA(CO)NH'
_Sample_label $sample_1
save_
save_3D_HN(CO)CA_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HN(CO)CA'
_Sample_label $sample_1
save_
save_3D_HCCH-TOCSY_9
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HCCH-TOCSY'
_Sample_label $sample_1
save_
save_3D_1H-13C_NOESY_10
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-13C NOESY'
_Sample_label $sample_1
save_
save_3D_1H-15N_NOESY_11
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N NOESY'
_Sample_label $sample_1
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
'ionic strength' 0.07 . M
pH 6.8 . 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
dioxane C 13 'methylene carbon' ppm 67.4 internal direct . . . 1.0
TSP H 1 'methyl hydrogen' ppm 0 external direct . . . 1.0
'liquid anhydrous ammonia' N 15 nitrogen ppm 0 internal direct . . . 1.0
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_chemical_shift_set
_Saveframe_category assigned_chemical_shifts
_Details 'Derived from the file: /home/hanmin/EGF/run89/data/15N/15N.ppm'
loop_
_Software_label
$Aria
stop_
loop_
_Experiment_label
'2D 1H-15N HSQC'
'3D CBCA(CO)NH'
'3D C(CO)NH'
'3D HNCO'
'3D HNCA'
'3D HNCACB'
'3D HBHA(CO)NH'
'3D HN(CO)CA'
'3D HCCH-TOCSY'
'3D 1H-13C NOESY'
'3D 1H-15N NOESY'
stop_
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name hEGF
_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 ASN HA H 4.638 0.002 1
2 1 1 ASN HB2 H 2.66 0.002 1
3 1 1 ASN HB3 H 2.731 0.002 2
4 1 1 ASN C C 175.2 0.002 1
5 1 1 ASN CA C 53.73 0.002 1
6 1 1 ASN CB C 39.08 0.002 1
7 2 2 SER H H 8.186 0.002 1
8 2 2 SER HA H 4.495 0.002 1
9 2 2 SER HB2 H 3.766 0.002 1
10 2 2 SER HB3 H 3.882 0.002 2
11 2 2 SER C C 174.3 0.002 1
12 2 2 SER CA C 58.75 0.002 1
13 2 2 SER CB C 64.38 0.002 1
14 2 2 SER N N 119.5 0.002 1
15 3 3 ASP H H 8.2 0.002 1
16 3 3 ASP HA H 4.558 0.002 1
17 3 3 ASP HB2 H 2.542 0.002 1
18 3 3 ASP HB3 H 2.59 0.002 2
19 3 3 ASP C C 176.0 0.002 1
20 3 3 ASP CA C 54.91 0.002 1
21 3 3 ASP CB C 41.41 0.002 1
22 3 3 ASP N N 126.3 0.002 1
23 4 4 SER H H 8.133 0.002 1
24 4 4 SER CA C 58.45 0.002 1
25 4 4 SER CB C 64.85 0.002 1
26 4 4 SER N N 118.8 0.002 1
27 7 7 PRO HA H 4.311 0.002 1
28 7 7 PRO HB2 H 1.843 0.002 1
29 7 7 PRO HB3 H 1.988 0.002 2
30 7 7 PRO HD2 H 2.542 0.002 2
31 7 7 PRO HG2 H 1.557 0.002 2
32 7 7 PRO C C 177.1 0.002 1
33 7 7 PRO CA C 62.3 0.002 1
34 7 7 PRO CB C 31.98 0.002 1
35 7 7 PRO CG C 27.9 0.002 1
36 8 8 LEU H H 8.247 0.002 1
37 8 8 LEU HA H 3.897 0.002 1
38 8 8 LEU HB2 H 1.427 0.002 2
39 8 8 LEU HD1 H 0.7258 0.002 2
40 8 8 LEU HD2 H 0.6962 0.002 2
41 8 8 LEU HG H 1.577 0.002 1
42 8 8 LEU C C 178.4 0.002 1
43 8 8 LEU CA C 57.57 0.002 1
44 8 8 LEU CB C 41.87 0.002 1
45 8 8 LEU CD1 C 24.66 0.002 2
46 8 8 LEU CD2 C 24.18 0.002 2
47 8 8 LEU CG C 27.15 0.002 1
48 8 8 LEU N N 127.2 0.002 1
49 9 9 SER H H 7.878 0.002 1
50 9 9 SER HA H 3.993 0.002 1
51 9 9 SER HB2 H 3.703 0.002 1
52 9 9 SER HB3 H 3.778 0.002 2
53 9 9 SER CA C 59.44 0.002 1
54 9 9 SER CB C 62.45 0.002 1
55 9 9 SER N N 116.3 0.002 1
56 10 10 HIS HA H 4.312 0.002 1
57 10 10 HIS HB2 H 2.44 0.002 1
58 10 10 HIS HB3 H 3.141 0.002 2
59 10 10 HIS C C 174.9 0.002 1
60 10 10 HIS CA C 56.62 0.002 1
61 10 10 HIS CB C 31.11 0.002 1
62 11 11 ASP H H 7.808 0.002 1
63 11 11 ASP HA H 4.342 0.002 1
64 11 11 ASP HB2 H 2.485 0.002 1
65 11 11 ASP HB3 H 2.57 0.002 2
66 11 11 ASP C C 177.2 0.002 1
67 11 11 ASP CA C 56.43 0.002 1
68 11 11 ASP CB C 40.91 0.002 1
69 11 11 ASP N N 127.5 0.002 1
70 12 12 GLY H H 8.478 0.002 1
71 12 12 GLY HA2 H 3.728 0.002 1
72 12 12 GLY C C 174.2 0.002 1
73 12 12 GLY CA C 46.39 0.002 1
74 12 12 GLY N N 115.4 0.002 1
75 13 13 TYR H H 7.623 0.002 1
76 13 13 TYR HA H 3.827 0.002 1
77 13 13 TYR HB2 H 2.736 0.002 1
78 13 13 TYR HB3 H 2.839 0.002 2
79 13 13 TYR C C 175.7 0.002 1
80 13 13 TYR CA C 61.64 0.002 1
81 13 13 TYR CB C 39.96 0.002 1
82 13 13 TYR N N 124.9 0.002 1
83 14 14 CYS H H 8.506 0.002 1
84 14 14 CYS HA H 4.181 0.002 1
85 14 14 CYS HB2 H 2.202 0.002 1
86 14 14 CYS HB3 H 2.484 0.002 2
87 14 14 CYS C C 173.7 0.002 1
88 14 14 CYS CA C 53.15 0.002 1
89 14 14 CYS CB C 38.48 0.002 1
90 14 14 CYS N N 118.7 0.002 1
91 15 15 LEU H H 7.912 0.002 1
92 15 15 LEU HA H 3.863 0.002 1
93 15 15 LEU HB2 H 0.5254 0.002 1
94 15 15 LEU HB3 H 1.28 0.002 2
95 15 15 LEU HD1 H 0.4644 0.002 2
96 15 15 LEU HG H 1.374 0.002 1
97 15 15 LEU C C 176.5 0.002 1
98 15 15 LEU CA C 54.63 0.002 1
99 15 15 LEU CB C 42.54 0.002 1
100 15 15 LEU CD1 C 25.18 0.002 2
101 15 15 LEU CD2 C 22.55 0.002 2
102 15 15 LEU CG C 27.69 0.002 1
103 15 15 LEU N N 127.7 0.002 1
104 16 16 HIS H H 8.475 0.002 1
105 16 16 HIS HA H 3.726 0.002 1
106 16 16 HIS HB2 H 1.993 0.002 1
107 16 16 HIS HB3 H 2.156 0.002 2
108 16 16 HIS C C 176.0 0.002 1
109 16 16 HIS CA C 57.35 0.002 1
110 16 16 HIS CB C 25.58 0.002 1
111 16 16 HIS N N 118.0 0.002 1
112 17 17 ASP H H 8.638 0.002 1
113 17 17 ASP HA H 4.066 0.002 1
114 17 17 ASP HB2 H 2.779 0.002 2
115 17 17 ASP C C 175.1 0.002 1
116 17 17 ASP CA C 56.15 0.002 1
117 17 17 ASP CB C 39.13 0.002 1
118 17 17 ASP N N 117.2 0.002 1
119 18 18 GLY H H 7.143 0.002 1
120 18 18 GLY HA2 H 4.161 0.002 1
121 18 18 GLY HA3 H 3.259 0.002 2
122 18 18 GLY C C 171.6 0.002 1
123 18 18 GLY CA C 45.95 0.002 1
124 18 18 GLY N N 108.3 0.002 1
125 19 19 VAL H H 7.902 0.002 1
126 19 19 VAL HA H 4.184 0.002 1
127 19 19 VAL HB H 1.881 0.002 1
128 19 19 VAL HG1 H 0.8774 0.002 2
129 19 19 VAL C C 174.8 0.002 1
130 19 19 VAL CA C 61.67 0.002 1
131 19 19 VAL CB C 35.26 0.002 1
132 19 19 VAL N N 123.4 0.002 1
133 20 20 CYS H H 8.85 0.002 1
134 20 20 CYS HA H 4.937 0.002 1
135 20 20 CYS HB2 H 3.134 0.002 2
136 20 20 CYS C C 173.5 0.002 1
137 20 20 CYS CA C 57.39 0.002 1
138 20 20 CYS CB C 40.01 0.002 1
139 20 20 CYS N N 133.1 0.002 1
140 21 21 MET H H 9.237 0.002 1
141 21 21 MET HA H 4.777 0.002 1
142 21 21 MET HB2 H 1.858 0.002 1
143 21 21 MET HB3 H 1.908 0.002 2
144 21 21 MET HG2 H 2.288 0.002 1
145 21 21 MET HG3 H 2.358 0.002 2
146 21 21 MET C C 173.1 0.002 1
147 21 21 MET CA C 55.17 0.002 1
148 21 21 MET CB C 36.51 0.002 1
149 21 21 MET CG C 31.19 0.002 1
150 21 21 MET N N 131.9 0.002 1
151 22 22 TYR H H 8.654 0.002 1
152 22 22 TYR HA H 4.344 0.002 1
153 22 22 TYR HB2 H 2.479 0.002 2
154 22 22 TYR C C 174.5 0.002 1
155 22 22 TYR CA C 56.96 0.002 1
156 22 22 TYR CB C 39.47 0.002 1
157 22 22 TYR N N 126.9 0.002 1
158 23 23 ILE H H 8.26 0.002 1
159 23 23 ILE HA H 3.864 0.002 1
160 23 23 ILE HB H 1.614 0.002 1
161 23 23 ILE HD1 H 0.5528 0.002 1
162 23 23 ILE HG12 H 0.9671 0.002 1
163 23 23 ILE HG13 H 1.229 0.002 2
164 23 23 ILE HG2 H 0.648 0.002 1
165 23 23 ILE C C 175.8 0.002 1
166 23 23 ILE CA C 59.17 0.002 1
167 23 23 ILE CB C 37.01 0.002 1
168 23 23 ILE CD1 C 12.7 0.002 1
169 23 23 ILE CG1 C 26.62 0.002 1
170 23 23 ILE CG2 C 18.28 0.002 1
171 23 23 ILE N N 133.1 0.002 1
172 24 24 GLU H H 8.272 0.002 1
173 24 24 GLU HA H 3.238 0.002 1
174 24 24 GLU HB2 H 1.797 0.002 1
175 24 24 GLU HB3 H 1.867 0.002 2
176 24 24 GLU HG2 H 2.079 0.002 1
177 24 24 GLU HG3 H 2.203 0.002 2
178 24 24 GLU C C 178.8 0.002 1
179 24 24 GLU CA C 60.24 0.002 1
180 24 24 GLU CB C 29.51 0.002 1
181 24 24 GLU CG C 35.93 0.002 1
182 24 24 GLU N N 133.5 0.002 1
183 25 25 ALA H H 8.651 0.002 1
184 25 25 ALA HA H 3.879 0.002 1
185 25 25 ALA HB H 1.176 0.002 1
186 25 25 ALA C C 178.1 0.002 1
187 25 25 ALA CA C 54.82 0.002 1
188 25 25 ALA CB C 18.69 0.002 1
189 25 25 ALA N N 122.7 0.002 1
190 26 26 LEU H H 6.356 0.002 1
191 26 26 LEU HA H 4.262 0.002 1
192 26 26 LEU HB2 H 1.094 0.002 1
193 26 26 LEU HB3 H 1.402 0.002 2
194 26 26 LEU HD1 H 0.694 0.002 2
195 26 26 LEU HD2 H 0.6516 0.002 2
196 26 26 LEU HG H 1.3 0.002 1
197 26 26 LEU C C 175.4 0.002 1
198 26 26 LEU CA C 53.51 0.002 1
199 26 26 LEU CB C 44.24 0.002 1
200 26 26 LEU CD1 C 25.55 0.002 2
201 26 26 LEU CD2 C 22.23 0.002 2
202 26 26 LEU CG C 26.88 0.002 1
203 26 26 LEU N N 116.2 0.002 1
204 27 27 ASP H H 7.678 0.002 1
205 27 27 ASP HA H 3.82 0.002 1
206 27 27 ASP HB2 H 2.247 0.002 1
207 27 27 ASP HB3 H 2.988 0.002 2
208 27 27 ASP C C 173.4 0.002 1
209 27 27 ASP CA C 54.77 0.002 1
210 27 27 ASP CB C 39.85 0.002 1
211 27 27 ASP N N 124.0 0.002 1
212 28 28 LYS H H 6.649 0.002 1
213 28 28 LYS HA H 4.529 0.002 1
214 28 28 LYS HB2 H 1.432 0.002 1
215 28 28 LYS HB3 H 1.535 0.002 2
216 28 28 LYS HD2 H 1.527 0.002 2
217 28 28 LYS HE2 H 2.817 0.002 1
218 28 28 LYS HE3 H 2.859 0.002 2
219 28 28 LYS HG2 H 1.11 0.002 2
220 28 28 LYS C C 173.4 0.002 1
221 28 28 LYS CA C 54.49 0.002 1
222 28 28 LYS CB C 37.12 0.002 1
223 28 28 LYS CD C 29.51 0.002 1
224 28 28 LYS CE C 42.22 0.002 1
225 28 28 LYS CG C 24.03 0.002 1
226 28 28 LYS N N 118.1 0.002 1
227 29 29 TYR H H 8.429 0.002 1
228 29 29 TYR HA H 4.975 0.002 1
229 29 29 TYR HB2 H 2.474 0.002 1
230 29 29 TYR HB3 H 2.596 0.002 2
231 29 29 TYR C C 175.0 0.002 1
232 29 29 TYR CA C 57.97 0.002 1
233 29 29 TYR CB C 39.49 0.002 1
234 29 29 TYR N N 125.2 0.002 1
235 30 30 ALA H H 9.201 0.002 1
236 30 30 ALA HA H 4.765 0.002 1
237 30 30 ALA HB H 1.254 0.002 1
238 30 30 ALA C C 175.6 0.002 1
239 30 30 ALA CA C 51.01 0.002 1
240 30 30 ALA CB C 23.3 0.002 1
241 30 30 ALA N N 129.9 0.002 1
242 31 31 CYS H H 8.741 0.002 1
243 31 31 CYS HA H 5.104 0.002 1
244 31 31 CYS HB2 H 2.45 0.002 1
245 31 31 CYS HB3 H 2.683 0.002 2
246 31 31 CYS C C 174.2 0.002 1
247 31 31 CYS CA C 54.65 0.002 1
248 31 31 CYS CB C 43.41 0.002 1
249 31 31 CYS N N 119.3 0.002 1
250 32 32 ASN H H 9.379 0.002 1
251 32 32 ASN HA H 4.897 0.002 1
252 32 32 ASN HB2 H 2.605 0.002 1
253 32 32 ASN HB3 H 2.862 0.002 2
254 32 32 ASN C C 175.5 0.002 1
255 32 32 ASN CA C 52.14 0.002 1
256 32 32 ASN CB C 38.92 0.002 1
257 32 32 ASN N N 128.4 0.002 1
258 33 33 CYS H H 8.765 0.002 1
259 33 33 CYS HA H 4.619 0.002 1
260 33 33 CYS HB2 H 2.549 0.002 1
261 33 33 CYS HB3 H 3.167 0.002 2
262 33 33 CYS C C 175.4 0.002 1
263 33 33 CYS CA C 54.42 0.002 1
264 33 33 CYS CB C 38.2 0.002 1
265 33 33 CYS N N 128.6 0.002 1
266 34 34 VAL H H 8.55 0.002 1
267 34 34 VAL HA H 3.93 0.002 1
268 34 34 VAL HB H 2.002 0.002 1
269 34 34 VAL HG1 H 1.001 0.002 2
270 34 34 VAL HG2 H 0.9329 0.002 2
271 34 34 VAL C C 175.0 0.002 1
272 34 34 VAL CA C 62.27 0.002 1
273 34 34 VAL CB C 32.72 0.002 1
274 34 34 VAL CG1 C 21.57 0.002 1
275 34 34 VAL N N 126.3 0.002 1
276 35 35 VAL H H 7.661 0.002 1
277 35 35 VAL HA H 3.357 0.002 1
278 35 35 VAL HB H 1.435 0.002 1
279 35 35 VAL HG1 H 0.5585 0.002 2
280 35 35 VAL HG2 H 0.3901 0.002 2
281 35 35 VAL C C 174.8 0.002 1
282 35 35 VAL CA C 64.45 0.002 1
283 35 35 VAL CB C 31.22 0.002 1
284 35 35 VAL CG1 C 20.61 0.002 1
285 35 35 VAL N N 125.6 0.002 1
286 36 36 GLY H H 8.068 0.002 1
287 36 36 GLY HA2 H 3.713 0.002 1
288 36 36 GLY HA3 H 2.761 0.002 2
289 36 36 GLY C C 174.4 0.002 1
290 36 36 GLY CA C 44.61 0.002 1
291 36 36 GLY N N 115.5 0.002 1
292 37 37 TYR H H 8.056 0.002 1
293 37 37 TYR HA H 5.289 0.002 1
294 37 37 TYR HB2 H 2.717 0.002 1
295 37 37 TYR HB3 H 2.835 0.002 2
296 37 37 TYR C C 174.2 0.002 1
297 37 37 TYR CA C 58.21 0.002 1
298 37 37 TYR CB C 41.28 0.002 1
299 37 37 TYR N N 125.7 0.002 1
300 38 38 ILE H H 9.143 0.002 1
301 38 38 ILE HA H 4.708 0.002 1
302 38 38 ILE HB H 1.939 0.002 1
303 38 38 ILE HD1 H 0.7324 0.002 1
304 38 38 ILE HG12 H 1.283 0.002 2
305 38 38 ILE HG2 H 0.7692 0.002 1
306 38 38 ILE C C 174.7 0.002 1
307 38 38 ILE CA C 60.3 0.002 1
308 38 38 ILE CB C 43.3 0.002 1
309 38 38 ILE CD1 C 14.07 0.002 1
310 38 38 ILE CG1 C 26.54 0.002 1
311 38 38 ILE CG2 C 18.37 0.002 1
312 38 38 ILE N N 120.0 0.002 1
313 39 39 GLY H H 7.902 0.002 1
314 39 39 GLY HA2 H 4.831 0.002 1
315 39 39 GLY HA3 H 3.827 0.002 2
316 39 39 GLY C C 176.7 0.002 1
317 39 39 GLY CA C 43.77 0.002 1
318 39 39 GLY N N 110.7 0.002 1
319 40 40 GLU H H 9.327 0.002 1
320 40 40 GLU HA H 4.065 0.002 1
321 40 40 GLU HB2 H 2.072 0.002 2
322 40 40 GLU HG2 H 2.265 0.002 1
323 40 40 GLU HG3 H 2.423 0.002 2
324 40 40 GLU C C 176.8 0.002 1
325 40 40 GLU CA C 60.0 0.002 1
326 40 40 GLU CB C 29.47 0.002 1
327 40 40 GLU CG C 36.5 0.002 1
328 40 40 GLU N N 127.6 0.002 1
329 41 41 ARG H H 8.328 0.002 1
330 41 41 ARG HA H 4.674 0.002 1
331 41 41 ARG HB2 H 0.7638 0.002 1
332 41 41 ARG HB3 H 2.099 0.002 2
333 41 41 ARG HD2 H 2.608 0.002 1
334 41 41 ARG HD3 H 2.698 0.002 2
335 41 41 ARG HG2 H 1.159 0.002 2
336 41 41 ARG C C 175.7 0.002 1
337 41 41 ARG CA C 54.85 0.002 1
338 41 41 ARG CB C 30.58 0.002 1
339 41 41 ARG CD C 43.6 0.002 1
340 41 41 ARG CG C 26.63 0.002 1
341 41 41 ARG N N 118.7 0.002 1
342 42 42 CYS H H 7.649 0.002 1
343 42 42 CYS HA H 3.841 0.002 1
344 42 42 CYS HB2 H 3.003 0.002 1
345 42 42 CYS HB3 H 3.337 0.002 2
346 42 42 CYS C C 174.9 0.002 1
347 42 42 CYS CA C 54.67 0.002 1
348 42 42 CYS CB C 36.88 0.002 1
349 42 42 CYS N N 116.1 0.002 1
350 43 43 GLN H H 9.618 0.002 1
351 43 43 GLN HA H 3.927 0.002 1
352 43 43 GLN HB2 H 1.273 0.002 1
353 43 43 GLN HB3 H 1.623 0.002 2
354 43 43 GLN HG2 H 1.753 0.002 2
355 43 43 GLN C C 175.7 0.002 1
356 43 43 GLN CA C 57.61 0.002 1
357 43 43 GLN CB C 28.71 0.002 1
358 43 43 GLN CG C 31.63 0.002 1
359 43 43 GLN N N 121.0 0.002 1
360 44 44 TYR H H 8.586 0.002 1
361 44 44 TYR HA H 5.075 0.002 1
362 44 44 TYR HB2 H 2.524 0.002 1
363 44 44 TYR HB3 H 3.018 0.002 2
364 44 44 TYR C C 175.1 0.002 1
365 44 44 TYR CA C 55.67 0.002 1
366 44 44 TYR CB C 40.07 0.002 1
367 44 44 TYR N N 125.6 0.002 1
368 45 45 ARG H H 8.61 0.002 1
369 45 45 ARG HA H 4.149 0.002 1
370 45 45 ARG HB2 H 1.24 0.002 1
371 45 45 ARG HB3 H 1.416 0.002 2
372 45 45 ARG HD2 H 2.22 0.002 1
373 45 45 ARG HD3 H 2.364 0.002 2
374 45 45 ARG HG2 H 0.917 0.002 1
375 45 45 ARG HG3 H 1.361 0.002 2
376 45 45 ARG C C 176.1 0.002 1
377 45 45 ARG CA C 56.49 0.002 1
378 45 45 ARG CB C 31.93 0.002 1
379 45 45 ARG CD C 43.06 0.002 1
380 45 45 ARG CG C 28.24 0.002 1
381 45 45 ARG N N 125.0 0.002 1
382 46 46 ASP H H 8.173 0.002 1
383 46 46 ASP HA H 4.417 0.002 1
384 46 46 ASP HB2 H 2.06 0.002 1
385 46 46 ASP HB3 H 2.588 0.002 2
386 46 46 ASP C C 176.0 0.002 1
387 46 46 ASP CA C 52.75 0.002 1
388 46 46 ASP CB C 40.74 0.002 1
389 46 46 ASP N N 126.5 0.002 1
390 47 47 LEU H H 8.102 0.002 1
391 47 47 LEU HA H 3.982 0.002 1
392 47 47 LEU HB2 H 1.443 0.002 1
393 47 47 LEU HB3 H 1.586 0.002 2
394 47 47 LEU HD1 H 0.7825 0.002 2
395 47 47 LEU HD2 H 0.6656 0.002 2
396 47 47 LEU HG H 1.579 0.002 1
397 47 47 LEU C C 178.4 0.002 1
398 47 47 LEU CA C 57.93 0.002 1
399 47 47 LEU CB C 41.61 0.002 1
400 47 47 LEU CD1 C 25.14 0.002 2
401 47 47 LEU CD2 C 23.05 0.002 2
402 47 47 LEU CG C 27.04 0.002 1
403 47 47 LEU N N 130.0 0.002 1
404 48 48 LYS H H 8.038 0.002 1
405 48 48 LYS HA H 3.891 0.002 1
406 48 48 LYS HB2 H 1.465 0.002 1
407 48 48 LYS HB3 H 1.636 0.002 2
408 48 48 LYS HD2 H 1.209 0.002 2
409 48 48 LYS HE2 H 2.496 0.002 1
410 48 48 LYS HE3 H 2.541 0.002 2
411 48 48 LYS HG2 H 1.197 0.002 2
412 48 48 LYS C C 177.8 0.002 1
413 48 48 LYS CA C 57.91 0.002 1
414 48 48 LYS CB C 31.68 0.002 1
415 48 48 LYS CD C 28.75 0.002 1
416 48 48 LYS CG C 24.67 0.002 1
417 48 48 LYS N N 121.9 0.002 1
418 49 49 TRP H H 7.393 0.002 1
419 49 49 TRP HA H 3.999 0.002 1
420 49 49 TRP HB2 H 2.958 0.002 2
421 49 49 TRP C C 177.6 0.002 1
422 49 49 TRP CA C 60.12 0.002 1
423 49 49 TRP CB C 29.62 0.002 1
424 49 49 TRP N N 123.5 0.002 1
425 50 50 TRP H H 7.359 0.002 1
426 50 50 TRP HA H 3.925 0.002 1
427 50 50 TRP HB2 H 2.883 0.002 1
428 50 50 TRP HB3 H 3.039 0.002 2
429 50 50 TRP C C 176.8 0.002 1
430 50 50 TRP CA C 59.12 0.002 1
431 50 50 TRP CB C 29.32 0.002 1
432 50 50 TRP N N 121.4 0.002 1
433 51 51 GLU H H 7.576 0.002 1
434 51 51 GLU HA H 4.017 0.002 1
435 51 51 GLU HB2 H 1.846 0.002 2
436 51 51 GLU HG2 H 2.02 0.002 2
437 51 51 GLU C C 176.3 0.002 1
438 51 51 GLU CA C 57.75 0.002 1
439 51 51 GLU CB C 30.26 0.002 1
440 51 51 GLU CG C 36.46 0.002 1
441 51 51 GLU N N 123.2 0.002 1
442 52 52 LEU H H 7.391 0.002 1
443 52 52 LEU HA H 4.147 0.002 1
444 52 52 LEU HB2 H 1.403 0.002 2
445 52 52 LEU HD1 H 0.6991 0.002 2
446 52 52 LEU C C 176.1 0.002 1
447 52 52 LEU CA C 55.07 0.002 1
448 52 52 LEU CB C 42.09 0.002 1
449 52 52 LEU CD1 C 25.32 0.002 2
450 52 52 LEU CD2 C 23.2 0.002 2
451 52 52 LEU CG C 26.74 0.002 1
452 52 52 LEU N N 124.2 0.002 1
453 53 53 ARG H H 7.332 0.002 1
454 53 53 ARG CA C 57.57 0.002 1
455 53 53 ARG CB C 31.93 0.002 1
456 53 53 ARG N N 130.0 0.002 1
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