data_11496
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Solution structure of the chromodomain of Chp1 in complex with H3K9me3 peptide
;
_BMRB_accession_number 11496
_BMRB_flat_file_name bmr11496.str
_Entry_type original
_Submission_date 2012-04-18
_Accession_date 2012-04-18
_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 Shimojo Hideaki . .
2 Nishimura Yoshifumi . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 2
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 521
"13C chemical shifts" 352
"15N chemical shifts" 82
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2012-08-27 original author .
stop_
loop_
_Related_BMRB_accession_number
_Relationship
11497 'Solution structure of the chromodomain of Swi6'
stop_
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'Intrinsic nucleic Acid-binding activity of chp1 chromodomain is required for heterochromatic gene silencing'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 22727667
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Ishida Mayumi . .
2 Shimojo Hideaki . .
3 Hayashi Aki . .
4 Kawaguchi Rika . .
5 Ohtani Yasuko . .
6 Uegaki Koichi . .
7 Nishimura Yoshifumi . .
8 Nakayama Jun-ichi . .
stop_
_Journal_abbreviation 'Mol. Cell'
_Journal_volume 47
_Journal_issue 2
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 228
_Page_last 241
_Year 2012
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name 'the chromodomain of Chp1 in complex with H3K9me3 peptide'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
entity_1 $Chp1_chromodomain
entity_2 $Histone_H3K9me3
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_Chp1_chromodomain
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common Chp1_chromodomain
_Molecular_mass 8909.997
_Mol_thiol_state 'all free'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 75
_Mol_residue_sequence
;
MVSVKPLPDIDSNEGETDAD
VYEVEDILADRVNKNGINEY
YIKWAGYDWYDNTWEPEQNL
FGAEKVLKKWKKRKK
;
loop_
_Residue_seq_code
_Residue_label
1 MET 2 VAL 3 SER 4 VAL 5 LYS
6 PRO 7 LEU 8 PRO 9 ASP 10 ILE
11 ASP 12 SER 13 ASN 14 GLU 15 GLY
16 GLU 17 THR 18 ASP 19 ALA 20 ASP
21 VAL 22 TYR 23 GLU 24 VAL 25 GLU
26 ASP 27 ILE 28 LEU 29 ALA 30 ASP
31 ARG 32 VAL 33 ASN 34 LYS 35 ASN
36 GLY 37 ILE 38 ASN 39 GLU 40 TYR
41 TYR 42 ILE 43 LYS 44 TRP 45 ALA
46 GLY 47 TYR 48 ASP 49 TRP 50 TYR
51 ASP 52 ASN 53 THR 54 TRP 55 GLU
56 PRO 57 GLU 58 GLN 59 ASN 60 LEU
61 PHE 62 GLY 63 ALA 64 GLU 65 LYS
66 VAL 67 LEU 68 LYS 69 LYS 70 TRP
71 LYS 72 LYS 73 ARG 74 LYS 75 LYS
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-07-08
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
PDB 2RSN "Solution Structure Of The Chromodomain Of Chp1 In Complex With H3k9me3 Peptide" 100.00 75 100.00 100.00 3.90e-45
PDB 3G7L "Chromodomain Of Chp1 In Complex With Histone H3k9me3 Peptide" 81.33 61 100.00 100.00 2.12e-34
EMBL CAA92382 "chromodomain protein Chp1 [Schizosaccharomyces pombe]" 100.00 960 100.00 100.00 2.49e-43
REF NP_593666 "chromodomain protein Chp1 [Schizosaccharomyces pombe 972h-]" 100.00 960 100.00 100.00 2.49e-43
SP Q10103 "RecName: Full=Chromo domain-containing protein 1" 100.00 960 100.00 100.00 2.49e-43
stop_
save_
save_Histone_H3K9me3
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common Histone_H3K9me3
_Molecular_mass 2025.379
_Mol_thiol_state 'all free'
_Details .
_Residue_count 18
_Mol_residue_sequence ARTKQTARXSTGGKAPRY
loop_
_Residue_seq_code
_Residue_label
1 ALA 2 ARG 3 THR 4 LYS 5 GLN
6 THR 7 ALA 8 ARG 9 M3L 10 SER
11 THR 12 GLY 13 GLY 14 LYS 15 ALA
16 PRO 17 ARG 18 TYR
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-01-31
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
PDB 2RSN "Solution Structure Of The Chromodomain Of Chp1 In Complex With H3k9me3 Peptide" 94.44 18 100.00 100.00 3.46e+00
PDB 3N9O "Cekdm7a From C.Elegans, Complex With H3k4me3 Peptide, H3k9me2 Peptide And Nog" 94.44 17 100.00 100.00 3.52e+00
PDB 4FT4 "Crystal Structure Of Zea Mays Zmet2 In Complex H3(1-32)k9me2 Peptide And Sah" 94.44 32 100.00 100.00 2.85e+00
PDB 4GY5 "Crystal Structure Of The Tandem Tudor Domain And Plant Homeodomain Of Uhrf1 With Histone H3k9me3" 94.44 17 100.00 100.00 3.52e+00
PDB 4LKA "Crystal Structure Of Moz Double Phd Finger Histone H3k9ac Complex" 94.44 21 100.00 100.00 2.77e+00
GB AAY98280 "histone H3 [Siphlonella sp. EP083]" 94.44 125 100.00 100.00 2.39e+00
stop_
save_
######################
# Polymer residues #
######################
save_chem_comp_M3L
_Saveframe_category polymer_residue
_Mol_type 'L-PEPTIDE LINKING'
_Name_common N-TRIMETHYLLYSINE
_BMRB_code M3L
_PDB_code M3L
_Standard_residue_derivative .
_Molecular_mass 189.275
_Mol_paramagnetic .
_Details .
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
C C C . 0 . ?
CA CA C . 0 . ?
CB CB C . 0 . ?
CD CD C . 0 . ?
CE CE C . 0 . ?
CG CG C . 0 . ?
CM1 CM1 C . 0 . ?
CM2 CM2 C . 0 . ?
CM3 CM3 C . 0 . ?
H H H . 0 . ?
H2 H2 H . 0 . ?
HA HA H . 0 . ?
HB2 HB2 H . 0 . ?
HB3 HB3 H . 0 . ?
HD2 HD2 H . 0 . ?
HD3 HD3 H . 0 . ?
HE2 HE2 H . 0 . ?
HE3 HE3 H . 0 . ?
HG2 HG2 H . 0 . ?
HG3 HG3 H . 0 . ?
HM11 HM11 H . 0 . ?
HM12 HM12 H . 0 . ?
HM13 HM13 H . 0 . ?
HM21 HM21 H . 0 . ?
HM22 HM22 H . 0 . ?
HM23 HM23 H . 0 . ?
HM31 HM31 H . 0 . ?
HM32 HM32 H . 0 . ?
HM33 HM33 H . 0 . ?
HXT HXT H . 0 . ?
N N N . 0 . ?
NZ NZ N . 1 . ?
O O O . 0 . ?
OXT OXT O . 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 N CA ? ?
SING N H ? ?
SING N H2 ? ?
SING CA CB ? ?
SING CA C ? ?
SING CA HA ? ?
SING CB CG ? ?
SING CB HB2 ? ?
SING CB HB3 ? ?
SING CG CD ? ?
SING CG HG2 ? ?
SING CG HG3 ? ?
SING CD CE ? ?
SING CD HD2 ? ?
SING CD HD3 ? ?
SING CE NZ ? ?
SING CE HE2 ? ?
SING CE HE3 ? ?
SING NZ CM1 ? ?
SING NZ CM2 ? ?
SING NZ CM3 ? ?
DOUB C O ? ?
SING C OXT ? ?
SING OXT HXT ? ?
SING CM1 HM11 ? ?
SING CM1 HM12 ? ?
SING CM1 HM13 ? ?
SING CM2 HM21 ? ?
SING CM2 HM22 ? ?
SING CM2 HM23 ? ?
SING CM3 HM31 ? ?
SING CM3 HM32 ? ?
SING CM3 HM33 ? ?
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$Chp1_chromodomain 'fission yeast' 4896 Eukaryota Fungi Schizosaccharomyces pombe
$Histone_H3K9me3 'fission yeast' 4896 Eukaryota Fungi Schizosaccharomyces pombe
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
$Chp1_chromodomain 'recombinant technology' 'E. coli' . . . pCOLD
$Histone_H3K9me3 'obtained from a vendor' . . . . .
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
_Concentration_min_value
_Concentration_max_value
_Isotopic_labeling
$Chp1_chromodomain . mM 0.3 0.5 '[U-99% 13C; U-99% 15N]'
$Histone_H3K9me3 . mM 0.3 0.5 'natural abundance'
'potassium phosphate' 20 mM . . 'natural abundance'
'sodium chloride' 10 mM . . 'natural abundance'
H2O 90 % . . .
D2O 10 % . . .
stop_
save_
############################
# Computer software used #
############################
save_CYANA
_Saveframe_category software
_Name CYANA
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Guntert, Mumenthaler and Wuthrich' . .
stop_
loop_
_Task
'structure solution'
stop_
_Details .
save_
save_NMRPipe
_Saveframe_category software
_Name NMRPipe
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . .
stop_
loop_
_Task
processing
stop_
_Details .
save_
save_Olivia
_Saveframe_category software
_Name Olivia
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Yokochi, Sekiguchi and Inagaki' . .
stop_
loop_
_Task
'chemical shift assignment'
'data analysis'
'peak picking'
stop_
_Details .
save_
save_ARIA
_Saveframe_category software
_Name ARIA
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Linge, O'Donoghue and Nilges' . .
stop_
loop_
_Task
'structure solution'
refinement
stop_
_Details .
save_
save_CNS
_Saveframe_category software
_Name CNS
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Brunger, Adams, Clore, Gros, Nilges and Read' . .
stop_
loop_
_Task
refinement
'structure solution'
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_Field_strength 600
_Details .
save_
save_spectrometer_2
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_Field_strength 800
_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_2D_1H-13C_HSQC_aliphatic_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC aliphatic'
_Sample_label $sample_1
save_
save_2D_1H-13C_HSQC_aromatic_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC aromatic'
_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_HN(CO)CA_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HN(CO)CA'
_Sample_label $sample_1
save_
save_3D_HN(CA)CO_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HN(CA)CO'
_Sample_label $sample_1
save_
save_3D_CBCA(CO)NH_9
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CBCA(CO)NH'
_Sample_label $sample_1
save_
save_3D_HBHA(CO)NH_10
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HBHA(CO)NH'
_Sample_label $sample_1
save_
save_3D_HCCH-COSY_11
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HCCH-COSY'
_Sample_label $sample_1
save_
save_3D_HCCH-TOCSY_12
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HCCH-TOCSY'
_Sample_label $sample_1
save_
save_3D_1H-15N_NOESY_13
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N NOESY'
_Sample_label $sample_1
save_
save_3D_1H-13C_NOESY_aliphatic_14
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-13C NOESY aliphatic'
_Sample_label $sample_1
save_
save_3D_1H-13C_NOESY_aromatic_15
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-13C NOESY aromatic'
_Sample_label $sample_1
save_
save_3D_13C/15N_filtered_NOESY_16
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 13C/15N filtered NOESY'
_Sample_label $sample_1
save_
save_2D_13C/15N_fllterd_NOESY_17
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 13C/15N fllterd NOESY'
_Sample_label $sample_1
save_
save_2D_13C/15N_filterd_TOCSY_18
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 13C/15N filterd TOCSY'
_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
temperature 298 . K
pH 6.8 . pH
pressure 1 . atm
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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000
DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530
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_
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-15N HSQC'
'2D 1H-13C HSQC aliphatic'
'2D 1H-13C HSQC aromatic'
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 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 MET HA H 4.447 0.040 1
2 1 1 MET HB2 H 1.996 0.040 2
3 1 1 MET HB3 H 1.942 0.040 2
4 1 1 MET HG2 H 2.462 0.040 2
5 1 1 MET HG3 H 2.462 0.040 2
6 1 1 MET HE H 2.042 0.040 1
7 1 1 MET C C 175.646 0.450 1
8 1 1 MET CA C 55.410 0.450 1
9 1 1 MET CB C 32.995 0.450 1
10 1 1 MET CG C 31.703 0.450 1
11 1 1 MET CE C 16.810 0.450 1
12 2 2 VAL H H 8.347 0.040 1
13 2 2 VAL HA H 4.102 0.040 1
14 2 2 VAL HB H 2.017 0.040 1
15 2 2 VAL HG1 H 0.878 0.040 2
16 2 2 VAL HG2 H 0.889 0.040 2
17 2 2 VAL C C 175.865 0.450 1
18 2 2 VAL CA C 62.265 0.450 1
19 2 2 VAL CB C 32.762 0.450 1
20 2 2 VAL CG1 C 21.019 0.450 1
21 2 2 VAL CG2 C 20.416 0.450 1
22 2 2 VAL N N 122.762 0.450 1
23 3 3 SER H H 8.401 0.040 1
24 3 3 SER HA H 4.442 0.040 1
25 3 3 SER HB2 H 3.780 0.040 2
26 3 3 SER HB3 H 3.780 0.040 2
27 3 3 SER C C 174.220 0.450 1
28 3 3 SER CA C 58.024 0.450 1
29 3 3 SER CB C 63.837 0.450 1
30 3 3 SER N N 120.011 0.450 1
31 4 4 VAL H H 8.170 0.040 1
32 4 4 VAL HA H 4.100 0.040 1
33 4 4 VAL HB H 2.015 0.040 1
34 4 4 VAL HG1 H 0.876 0.040 2
35 4 4 VAL HG2 H 0.876 0.040 2
36 4 4 VAL C C 175.756 0.450 1
37 4 4 VAL CA C 62.069 0.450 1
38 4 4 VAL CB C 32.647 0.450 1
39 4 4 VAL CG1 C 20.265 0.450 1
40 4 4 VAL CG2 C 20.265 0.450 1
41 4 4 VAL N N 122.419 0.450 1
42 5 5 LYS H H 8.288 0.040 1
43 5 5 LYS HA H 4.554 0.040 1
44 5 5 LYS HB2 H 1.771 0.040 2
45 5 5 LYS HB3 H 1.661 0.040 2
46 5 5 LYS HG2 H 1.415 0.040 2
47 5 5 LYS HG3 H 1.415 0.040 2
48 5 5 LYS HD2 H 1.638 0.040 2
49 5 5 LYS HD3 H 1.638 0.040 2
50 5 5 LYS HE2 H 2.907 0.040 2
51 5 5 LYS HE3 H 2.907 0.040 2
52 5 5 LYS CA C 54.110 0.450 1
53 5 5 LYS CB C 32.626 0.450 1
54 5 5 LYS CG C 24.546 0.450 1
55 5 5 LYS CD C 29.064 0.450 1
56 5 5 LYS CE C 41.489 0.450 1
57 5 5 LYS N N 126.526 0.450 1
58 6 6 PRO HA H 4.343 0.040 1
59 6 6 PRO HB2 H 2.218 0.040 2
60 6 6 PRO HB3 H 1.823 0.040 2
61 6 6 PRO HG2 H 1.960 0.040 2
62 6 6 PRO HG3 H 1.960 0.040 2
63 6 6 PRO HD2 H 3.783 0.040 2
64 6 6 PRO HD3 H 3.606 0.040 2
65 6 6 PRO C C 176.523 0.450 1
66 6 6 PRO CA C 62.883 0.450 1
67 6 6 PRO CB C 32.102 0.450 1
68 6 6 PRO CG C 27.261 0.450 1
69 6 6 PRO CD C 50.577 0.450 1
70 7 7 LEU H H 8.219 0.040 1
71 7 7 LEU HA H 4.529 0.040 1
72 7 7 LEU HB2 H 1.550 0.040 2
73 7 7 LEU HB3 H 1.550 0.040 2
74 7 7 LEU HG H 1.681 0.040 1
75 7 7 LEU HD1 H 0.914 0.040 2
76 7 7 LEU HD2 H 0.892 0.040 2
77 7 7 LEU CA C 53.009 0.450 1
78 7 7 LEU CB C 41.574 0.450 1
79 7 7 LEU CG C 27.050 0.450 1
80 7 7 LEU CD1 C 25.186 0.450 1
81 7 7 LEU CD2 C 23.237 0.450 1
82 7 7 LEU N N 123.367 0.450 1
83 8 8 PRO HA H 4.335 0.040 1
84 8 8 PRO HB2 H 2.220 0.040 2
85 8 8 PRO HB3 H 1.824 0.040 2
86 8 8 PRO HG2 H 1.960 0.040 2
87 8 8 PRO HG3 H 1.960 0.040 2
88 8 8 PRO HD2 H 3.767 0.040 2
89 8 8 PRO HD3 H 3.607 0.040 2
90 8 8 PRO C C 176.451 0.450 1
91 8 8 PRO CA C 63.116 0.450 1
92 8 8 PRO CB C 32.078 0.450 1
93 8 8 PRO CG C 27.261 0.450 1
94 8 8 PRO CD C 50.408 0.450 1
95 9 9 ASP H H 8.324 0.040 1
96 9 9 ASP HA H 4.539 0.040 1
97 9 9 ASP HB2 H 2.679 0.040 2
98 9 9 ASP HB3 H 2.541 0.040 2
99 9 9 ASP C C 176.304 0.450 1
100 9 9 ASP CA C 54.315 0.450 1
101 9 9 ASP CB C 41.064 0.450 1
102 9 9 ASP N N 120.273 0.450 1
103 10 10 ILE H H 7.999 0.040 1
104 10 10 ILE HA H 4.117 0.040 1
105 10 10 ILE HB H 1.823 0.040 1
106 10 10 ILE HG12 H 1.395 0.040 2
107 10 10 ILE HG13 H 1.140 0.040 2
108 10 10 ILE HG2 H 0.860 0.040 1
109 10 10 ILE HD1 H 0.821 0.040 1
110 10 10 ILE C C 175.865 0.450 1
111 10 10 ILE CA C 61.277 0.450 1
112 10 10 ILE CB C 38.967 0.450 1
113 10 10 ILE CG1 C 27.101 0.450 1
114 10 10 ILE CG2 C 17.438 0.450 1
115 10 10 ILE CD1 C 13.096 0.450 1
116 10 10 ILE N N 120.298 0.450 1
117 11 11 ASP H H 8.359 0.040 1
118 11 11 ASP HA H 4.606 0.040 1
119 11 11 ASP HB2 H 2.693 0.040 2
120 11 11 ASP HB3 H 2.568 0.040 2
121 11 11 ASP C C 176.194 0.450 1
122 11 11 ASP CA C 54.305 0.450 1
123 11 11 ASP CB C 41.173 0.450 1
124 11 11 ASP N N 123.836 0.450 1
125 12 12 SER H H 8.166 0.040 1
126 12 12 SER HA H 4.354 0.040 1
127 12 12 SER HB2 H 3.860 0.040 2
128 12 12 SER HB3 H 3.804 0.040 2
129 12 12 SER C C 174.378 0.450 1
130 12 12 SER CA C 58.478 0.450 1
131 12 12 SER CB C 63.774 0.450 1
132 12 12 SER N N 116.514 0.450 1
133 13 13 ASN H H 8.505 0.040 1
134 13 13 ASN HA H 4.679 0.040 1
135 13 13 ASN HB2 H 2.803 0.040 2
136 13 13 ASN HB3 H 2.743 0.040 2
137 13 13 ASN HD21 H 7.624 0.040 2
138 13 13 ASN HD22 H 6.856 0.040 2
139 13 13 ASN C C 175.256 0.450 1
140 13 13 ASN CA C 53.335 0.450 1
141 13 13 ASN CB C 38.918 0.450 1
142 13 13 ASN CG C 177.219 0.450 1
143 13 13 ASN N N 120.909 0.450 1
144 13 13 ASN ND2 N 113.312 0.450 1
145 14 14 GLU H H 8.354 0.040 1
146 14 14 GLU HA H 4.203 0.040 1
147 14 14 GLU HB2 H 2.002 0.040 2
148 14 14 GLU HB3 H 1.892 0.040 2
149 14 14 GLU HG2 H 2.211 0.040 2
150 14 14 GLU HG3 H 2.211 0.040 2
151 14 14 GLU C C 177.116 0.450 1
152 14 14 GLU CA C 57.048 0.450 1
153 14 14 GLU CB C 30.043 0.450 1
154 14 14 GLU CG C 36.181 0.450 1
155 14 14 GLU N N 121.200 0.450 1
156 15 15 GLY H H 8.371 0.040 1
157 15 15 GLY HA2 H 3.901 0.040 2
158 15 15 GLY HA3 H 3.901 0.040 2
159 15 15 GLY C C 174.039 0.450 1
160 15 15 GLY CA C 45.187 0.450 1
161 15 15 GLY N N 109.644 0.450 1
162 16 16 GLU H H 8.189 0.040 1
163 16 16 GLU HA H 4.292 0.040 1
164 16 16 GLU HB2 H 2.030 0.040 2
165 16 16 GLU HB3 H 1.892 0.040 2
166 16 16 GLU HG2 H 2.197 0.040 2
167 16 16 GLU HG3 H 2.197 0.040 2
168 16 16 GLU C C 176.852 0.450 1
169 16 16 GLU CA C 56.572 0.450 1
170 16 16 GLU CB C 30.267 0.450 1
171 16 16 GLU CG C 36.222 0.450 1
172 16 16 GLU N N 120.492 0.450 1
173 17 17 THR H H 8.208 0.040 1
174 17 17 THR HA H 4.308 0.040 1
175 17 17 THR HB H 4.170 0.040 1
176 17 17 THR HG2 H 1.123 0.040 1
177 17 17 THR C C 174.220 0.450 1
178 17 17 THR CA C 61.729 0.450 1
179 17 17 THR CB C 69.988 0.450 1
180 17 17 THR CG2 C 21.324 0.450 1
181 17 17 THR N N 114.680 0.450 1
182 18 18 ASP H H 8.267 0.040 1
183 18 18 ASP HA H 4.571 0.040 1
184 18 18 ASP HB2 H 2.651 0.040 2
185 18 18 ASP HB3 H 2.596 0.040 2
186 18 18 ASP C C 176.260 0.450 1
187 18 18 ASP CA C 54.313 0.450 1
188 18 18 ASP CB C 41.121 0.450 1
189 18 18 ASP N N 122.790 0.450 1
190 19 19 ALA H H 8.235 0.040 1
191 19 19 ALA HA H 4.083 0.040 1
192 19 19 ALA HB H 1.298 0.040 1
193 19 19 ALA C C 177.291 0.450 1
194 19 19 ALA CA C 53.481 0.450 1
195 19 19 ALA CB C 18.978 0.450 1
196 19 19 ALA N N 123.658 0.450 1
197 20 20 ASP H H 8.339 0.040 1
198 20 20 ASP HA H 4.568 0.040 1
199 20 20 ASP HB2 H 2.920 0.040 2
200 20 20 ASP HB3 H 2.765 0.040 2
201 20 20 ASP C C 173.710 0.450 1
202 20 20 ASP CA C 53.748 0.450 1
203 20 20 ASP CB C 40.125 0.450 1
204 20 20 ASP N N 115.767 0.450 1
205 21 21 VAL H H 7.022 0.040 1
206 21 21 VAL HA H 4.570 0.040 1
207 21 21 VAL HB H 1.826 0.040 1
208 21 21 VAL HG1 H 0.868 0.040 2
209 21 21 VAL HG2 H 0.833 0.040 2
210 21 21 VAL C C 175.245 0.450 1
211 21 21 VAL CA C 61.467 0.450 1
212 21 21 VAL CB C 33.024 0.450 1
213 21 21 VAL CG1 C 21.462 0.450 1
214 21 21 VAL CG2 C 21.603 0.450 1
215 21 21 VAL N N 117.802 0.450 1
216 22 22 TYR H H 8.860 0.040 1
217 22 22 TYR HA H 4.703 0.040 1
218 22 22 TYR HB2 H 3.065 0.040 2
219 22 22 TYR HB3 H 2.433 0.040 2
220 22 22 TYR HD1 H 6.823 0.040 1
221 22 22 TYR HD2 H 6.823 0.040 1
222 22 22 TYR HE1 H 6.613 0.040 1
223 22 22 TYR HE2 H 6.613 0.040 1
224 22 22 TYR C C 174.368 0.450 1
225 22 22 TYR CA C 56.556 0.450 1
226 22 22 TYR CB C 43.178 0.450 1
227 22 22 TYR CD1 C 134.303 0.450 1
228 22 22 TYR CD2 C 134.303 0.450 1
229 22 22 TYR CE1 C 118.532 0.450 1
230 22 22 TYR CE2 C 118.532 0.450 1
231 22 22 TYR N N 124.245 0.450 1
232 23 23 GLU H H 8.737 0.040 1
233 23 23 GLU HA H 4.830 0.040 1
234 23 23 GLU HB2 H 1.933 0.040 2
235 23 23 GLU HB3 H 2.126 0.040 2
236 23 23 GLU HG2 H 2.551 0.040 2
237 23 23 GLU HG3 H 2.039 0.040 2
238 23 23 GLU C C 176.852 0.450 1
239 23 23 GLU CA C 56.134 0.450 1
240 23 23 GLU CB C 30.678 0.450 1
241 23 23 GLU CG C 36.068 0.450 1
242 23 23 GLU N N 120.483 0.450 1
243 24 24 VAL H H 8.967 0.040 1
244 24 24 VAL HA H 3.431 0.040 1
245 24 24 VAL HB H 1.498 0.040 1
246 24 24 VAL HG1 H 0.505 0.040 2
247 24 24 VAL HG2 H 0.337 0.040 2
248 24 24 VAL C C 174.039 0.450 1
249 24 24 VAL CA C 62.674 0.450 1
250 24 24 VAL CB C 34.023 0.450 1
251 24 24 VAL CG1 C 23.539 0.450 1
252 24 24 VAL CG2 C 21.238 0.450 1
253 24 24 VAL N N 130.946 0.450 1
254 25 25 GLU H H 8.901 0.040 1
255 25 25 GLU HA H 4.340 0.040 1
256 25 25 GLU HB2 H 1.599 0.040 2
257 25 25 GLU HB3 H 1.599 0.040 2
258 25 25 GLU HG2 H 2.207 0.040 2
259 25 25 GLU HG3 H 2.207 0.040 2
260 25 25 GLU C C 175.427 0.450 1
261 25 25 GLU CA C 57.507 0.450 1
262 25 25 GLU CB C 31.171 0.450 1
263 25 25 GLU CG C 35.694 0.450 1
264 25 25 GLU N N 128.033 0.450 1
265 26 26 ASP H H 7.874 0.040 1
266 26 26 ASP HA H 4.563 0.040 1
267 26 26 ASP HB2 H 2.347 0.040 2
268 26 26 ASP HB3 H 2.140 0.040 2
269 26 26 ASP C C 173.501 0.450 1
270 26 26 ASP CA C 53.152 0.450 1
271 26 26 ASP CB C 44.888 0.450 1
272 26 26 ASP N N 114.891 0.450 1
273 27 27 ILE H H 8.032 0.040 1
274 27 27 ILE HA H 3.844 0.040 1
275 27 27 ILE HB H 0.935 0.040 1
276 27 27 ILE HG12 H 1.057 0.040 2
277 27 27 ILE HG13 H 1.057 0.040 2
278 27 27 ILE HG2 H -0.391 0.040 1
279 27 27 ILE HD1 H 0.276 0.040 1
280 27 27 ILE C C 174.258 0.450 1
281 27 27 ILE CA C 60.740 0.450 1
282 27 27 ILE CB C 40.417 0.450 1
283 27 27 ILE CG1 C 27.559 0.450 1
284 27 27 ILE CG2 C 17.107 0.450 1
285 27 27 ILE CD1 C 14.077 0.450 1
286 27 27 ILE N N 118.778 0.450 1
287 28 28 LEU H H 8.587 0.040 1
288 28 28 LEU HA H 4.333 0.040 1
289 28 28 LEU HB2 H 1.610 0.040 2
290 28 28 LEU HB3 H 1.282 0.040 2
291 28 28 LEU HG H 1.286 0.040 1
292 28 28 LEU HD1 H 0.690 0.040 2
293 28 28 LEU HD2 H 0.502 0.040 2
294 28 28 LEU C C 176.732 0.450 1
295 28 28 LEU CA C 54.402 0.450 1
296 28 28 LEU CB C 44.472 0.450 1
297 28 28 LEU CG C 27.528 0.450 1
298 28 28 LEU CD1 C 22.928 0.450 1
299 28 28 LEU CD2 C 25.858 0.450 1
300 28 28 LEU N N 122.573 0.450 1
301 29 29 ALA H H 7.025 0.040 1
302 29 29 ALA HA H 4.658 0.040 1
303 29 29 ALA HB H 1.383 0.040 1
304 29 29 ALA C C 174.220 0.450 1
305 29 29 ALA CA C 51.902 0.450 1
306 29 29 ALA CB C 21.356 0.450 1
307 29 29 ALA N N 118.547 0.450 1
308 30 30 ASP H H 8.686 0.040 1
309 30 30 ASP HA H 5.549 0.040 1
310 30 30 ASP HB2 H 2.651 0.040 2
311 30 30 ASP HB3 H 2.734 0.040 2
312 30 30 ASP C C 173.880 0.450 1
313 30 30 ASP CA C 53.111 0.450 1
314 30 30 ASP CB C 45.357 0.450 1
315 30 30 ASP N N 116.930 0.450 1
316 31 31 ARG H H 8.682 0.040 1
317 31 31 ARG HA H 4.560 0.040 1
318 31 31 ARG HB2 H 1.590 0.040 2
319 31 31 ARG HB3 H 1.590 0.040 2
320 31 31 ARG C C 172.795 0.450 1
321 31 31 ARG CA C 55.139 0.450 1
322 31 31 ARG CB C 31.245 0.450 1
323 31 31 ARG N N 114.287 0.450 1
324 32 32 VAL H H 8.362 0.040 1
325 32 32 VAL HA H 4.449 0.040 1
326 32 32 VAL HB H 1.767 0.040 1
327 32 32 VAL HG1 H 0.859 0.040 2
328 32 32 VAL HG2 H 0.813 0.040 2
329 32 32 VAL C C 176.633 0.450 1
330 32 32 VAL CA C 61.434 0.450 1
331 32 32 VAL CB C 32.977 0.450 1
332 32 32 VAL CG1 C 20.815 0.450 1
333 32 32 VAL CG2 C 20.727 0.450 1
334 32 32 VAL N N 120.494 0.450 1
335 33 33 ASN H H 8.774 0.040 1
336 33 33 ASN HA H 4.451 0.040 1
337 33 33 ASN HB2 H 2.587 0.040 2
338 33 33 ASN HB3 H 3.265 0.040 2
339 33 33 ASN HD21 H 7.918 0.040 2
340 33 33 ASN HD22 H 6.734 0.040 2
341 33 33 ASN C C 177.291 0.450 1
342 33 33 ASN CA C 51.392 0.450 1
343 33 33 ASN CB C 38.733 0.450 1
344 33 33 ASN CG C 176.834 0.450 1
345 33 33 ASN N N 126.450 0.450 1
346 33 33 ASN ND2 N 112.226 0.450 1
347 34 34 LYS H H 8.401 0.040 1
348 34 34 LYS HA H 4.014 0.040 1
349 34 34 LYS HB2 H 1.739 0.040 2
350 34 34 LYS HB3 H 1.739 0.040 2
351 34 34 LYS HG2 H 1.359 0.040 2
352 34 34 LYS HG3 H 1.311 0.040 2
353 34 34 LYS HE2 H 2.902 0.040 2
354 34 34 LYS HE3 H 2.902 0.040 2
355 34 34 LYS C C 176.743 0.450 1
356 34 34 LYS CA C 58.591 0.450 1
357 34 34 LYS CB C 31.732 0.450 1
358 34 34 LYS CG C 24.302 0.450 1
359 34 34 LYS N N 118.278 0.450 1
360 35 35 ASN H H 7.974 0.040 1
361 35 35 ASN HA H 4.804 0.040 1
362 35 35 ASN HB2 H 2.982 0.040 2
363 35 35 ASN HB3 H 2.594 0.040 2
364 35 35 ASN HD21 H 7.501 0.040 2
365 35 35 ASN HD22 H 6.872 0.040 2
366 35 35 ASN C C 175.207 0.450 1
367 35 35 ASN CA C 52.857 0.450 1
368 35 35 ASN CB C 39.107 0.450 1
369 35 35 ASN CG C 177.056 0.450 1
370 35 35 ASN N N 116.416 0.450 1
371 35 35 ASN ND2 N 112.135 0.450 1
372 36 36 GLY H H 8.186 0.040 1
373 36 36 GLY HA2 H 4.087 0.040 2
374 36 36 GLY HA3 H 3.461 0.040 2
375 36 36 GLY C C 173.672 0.450 1
376 36 36 GLY CA C 45.652 0.450 1
377 36 36 GLY N N 107.861 0.450 1
378 37 37 ILE H H 7.504 0.040 1
379 37 37 ILE HA H 4.125 0.040 1
380 37 37 ILE HB H 1.874 0.040 1
381 37 37 ILE HG12 H 1.201 0.040 2
382 37 37 ILE HG13 H 1.378 0.040 2
383 37 37 ILE HG2 H 1.139 0.040 1
384 37 37 ILE HD1 H 0.829 0.040 1
385 37 37 ILE C C 175.427 0.450 1
386 37 37 ILE CA C 59.170 0.450 1
387 37 37 ILE CB C 38.706 0.450 1
388 37 37 ILE CG1 C 27.871 0.450 1
389 37 37 ILE CG2 C 17.383 0.450 1
390 37 37 ILE CD1 C 11.721 0.450 1
391 37 37 ILE N N 122.725 0.450 1
392 38 38 ASN H H 8.756 0.040 1
393 38 38 ASN HA H 4.972 0.040 1
394 38 38 ASN HB2 H 2.919 0.040 2
395 38 38 ASN HB3 H 2.334 0.040 2
396 38 38 ASN HD21 H 7.583 0.040 2
397 38 38 ASN HD22 H 6.857 0.040 2
398 38 38 ASN C C 173.880 0.450 1
399 38 38 ASN CA C 53.734 0.450 1
400 38 38 ASN CB C 39.676 0.450 1
401 38 38 ASN CG C 176.613 0.450 1
402 38 38 ASN N N 125.471 0.450 1
403 38 38 ASN ND2 N 113.344 0.450 1
404 39 39 GLU H H 8.850 0.040 1
405 39 39 GLU HA H 5.127 0.040 1
406 39 39 GLU HB2 H 1.809 0.040 2
407 39 39 GLU HB3 H 1.728 0.040 2
408 39 39 GLU HG2 H 2.163 0.040 2
409 39 39 GLU HG3 H 1.894 0.040 2
410 39 39 GLU C C 174.549 0.450 1
411 39 39 GLU CA C 53.669 0.450 1
412 39 39 GLU CB C 34.538 0.450 1
413 39 39 GLU CG C 36.621 0.450 1
414 39 39 GLU N N 120.253 0.450 1
415 40 40 TYR H H 9.199 0.040 1
416 40 40 TYR HA H 4.882 0.040 1
417 40 40 TYR HB2 H 2.554 0.040 2
418 40 40 TYR HB3 H 2.361 0.040 2
419 40 40 TYR HD1 H 6.714 0.040 1
420 40 40 TYR HD2 H 6.714 0.040 1
421 40 40 TYR HE1 H 6.680 0.040 1
422 40 40 TYR HE2 H 6.680 0.040 1
423 40 40 TYR C C 173.271 0.450 1
424 40 40 TYR CA C 57.251 0.450 1
425 40 40 TYR CB C 42.373 0.450 1
426 40 40 TYR CD1 C 133.376 0.450 1
427 40 40 TYR CD2 C 133.376 0.450 1
428 40 40 TYR CE1 C 117.855 0.450 1
429 40 40 TYR CE2 C 117.855 0.450 1
430 40 40 TYR N N 117.610 0.450 1
431 41 41 TYR H H 7.990 0.040 1
432 41 41 TYR HA H 4.089 0.040 1
433 41 41 TYR HB2 H 1.829 0.040 2
434 41 41 TYR HB3 H -0.027 0.040 2
435 41 41 TYR HD1 H 5.653 0.040 1
436 41 41 TYR HD2 H 5.653 0.040 1
437 41 41 TYR HE1 H 6.361 0.040 1
438 41 41 TYR HE2 H 6.361 0.040 1
439 41 41 TYR C C 173.052 0.450 1
440 41 41 TYR CA C 54.869 0.450 1
441 41 41 TYR CB C 36.892 0.450 1
442 41 41 TYR CD1 C 132.385 0.450 1
443 41 41 TYR CD2 C 132.385 0.450 1
444 41 41 TYR CE1 C 117.399 0.450 1
445 41 41 TYR CE2 C 117.399 0.450 1
446 41 41 TYR N N 126.940 0.450 1
447 42 42 ILE H H 8.803 0.040 1
448 42 42 ILE HA H 3.487 0.040 1
449 42 42 ILE HB H 1.171 0.040 1
450 42 42 ILE HG12 H 1.261 0.040 2
451 42 42 ILE HG13 H 0.580 0.040 2
452 42 42 ILE HG2 H -1.259 0.040 1
453 42 42 ILE HD1 H 0.118 0.040 1
454 42 42 ILE C C 174.001 0.450 1
455 42 42 ILE CA C 58.932 0.450 1
456 42 42 ILE CB C 38.518 0.450 1
457 42 42 ILE CG1 C 27.016 0.450 1
458 42 42 ILE CG2 C 16.011 0.450 1
459 42 42 ILE CD1 C 11.880 0.450 1
460 42 42 ILE N N 129.482 0.450 1
461 43 43 LYS H H 7.291 0.040 1
462 43 43 LYS HA H 4.108 0.040 1
463 43 43 LYS HB2 H 1.380 0.040 2
464 43 43 LYS HB3 H 1.042 0.040 2
465 43 43 LYS C C 174.806 0.450 1
466 43 43 LYS CA C 52.864 0.450 1
467 43 43 LYS CB C 33.533 0.450 1
468 43 43 LYS N N 122.953 0.450 1
469 44 44 TRP H H 9.147 0.040 1
470 44 44 TRP HA H 4.500 0.040 1
471 44 44 TRP HB2 H 3.120 0.040 2
472 44 44 TRP HB3 H 2.728 0.040 2
473 44 44 TRP HD1 H 6.973 0.040 1
474 44 44 TRP HE1 H 10.475 0.040 1
475 44 44 TRP HE3 H 7.345 0.040 1
476 44 44 TRP HZ2 H 7.414 0.040 1
477 44 44 TRP HZ3 H 6.685 0.040 1
478 44 44 TRP HH2 H 6.939 0.040 1
479 44 44 TRP C C 176.852 0.450 1
480 44 44 TRP CA C 55.727 0.450 1
481 44 44 TRP CB C 29.673 0.450 1
482 44 44 TRP CD1 C 125.696 0.450 1
483 44 44 TRP CE2 C 139.296 0.450 1
484 44 44 TRP CE3 C 121.439 0.450 1
485 44 44 TRP CZ2 C 114.499 0.450 1
486 44 44 TRP CZ3 C 124.604 0.450 1
487 44 44 TRP CH2 C 123.819 0.450 1
488 44 44 TRP N N 133.201 0.450 1
489 44 44 TRP NE1 N 130.769 0.450 1
490 45 45 ALA H H 8.359 0.040 1
491 45 45 ALA HA H 4.314 0.040 1
492 45 45 ALA HB H 1.213 0.040 1
493 45 45 ALA C C 179.046 0.450 1
494 45 45 ALA CA C 53.311 0.450 1
495 45 45 ALA CB C 17.661 0.450 1
496 45 45 ALA N N 127.629 0.450 1
497 46 46 GLY H H 9.279 0.040 1
498 46 46 GLY HA2 H 3.951 0.040 2
499 46 46 GLY HA3 H 3.535 0.040 2
500 46 46 GLY C C 173.233 0.450 1
501 46 46 GLY CA C 45.326 0.450 1
502 46 46 GLY N N 111.999 0.450 1
503 47 47 TYR H H 7.649 0.040 1
504 47 47 TYR HA H 4.550 0.040 1
505 47 47 TYR HB2 H 3.135 0.040 2
506 47 47 TYR HB3 H 2.662 0.040 2
507 47 47 TYR HD1 H 7.135 0.040 1
508 47 47 TYR HD2 H 7.135 0.040 1
509 47 47 TYR HE1 H 6.832 0.040 1
510 47 47 TYR HE2 H 6.832 0.040 1
511 47 47 TYR C C 174.368 0.450 1
512 47 47 TYR CA C 57.109 0.450 1
513 47 47 TYR CB C 40.468 0.450 1
514 47 47 TYR CD1 C 134.554 0.450 1
515 47 47 TYR CD2 C 134.554 0.450 1
516 47 47 TYR CE1 C 118.599 0.450 1
517 47 47 TYR CE2 C 118.599 0.450 1
518 47 47 TYR N N 118.426 0.450 1
519 48 48 ASP H H 9.010 0.040 1
520 48 48 ASP HA H 4.555 0.040 1
521 48 48 ASP HB2 H 2.416 0.040 2
522 48 48 ASP HB3 H 2.320 0.040 2
523 48 48 ASP C C 177.000 0.450 1
524 48 48 ASP CA C 53.453 0.450 1
525 48 48 ASP CB C 42.508 0.450 1
526 48 48 ASP N N 121.529 0.450 1
527 49 49 TRP H H 8.453 0.040 1
528 49 49 TRP HA H 4.123 0.040 1
529 49 49 TRP HB2 H 3.079 0.040 2
530 49 49 TRP HB3 H 3.079 0.040 2
531 49 49 TRP HD1 H 7.301 0.040 1
532 49 49 TRP HE1 H 10.300 0.040 1
533 49 49 TRP HE3 H 7.402 0.040 1
534 49 49 TRP HZ2 H 7.506 0.040 1
535 49 49 TRP HZ3 H 7.092 0.040 1
536 49 49 TRP HH2 H 7.220 0.040 1
537 49 49 TRP C C 177.767 0.450 1
538 49 49 TRP CA C 58.848 0.450 1
539 49 49 TRP CB C 28.418 0.450 1
540 49 49 TRP CD1 C 127.600 0.450 1
541 49 49 TRP CE2 C 138.710 0.450 1
542 49 49 TRP CE3 C 120.666 0.450 1
543 49 49 TRP CZ2 C 115.402 0.450 1
544 49 49 TRP CZ3 C 122.600 0.450 1
545 49 49 TRP CH2 C 125.431 0.450 1
546 49 49 TRP N N 119.564 0.450 1
547 49 49 TRP NE1 N 130.172 0.450 1
548 50 50 TYR H H 6.628 0.040 1
549 50 50 TYR HA H 4.114 0.040 1
550 50 50 TYR HB2 H 2.862 0.040 2
551 50 50 TYR HB3 H 2.164 0.040 2
552 50 50 TYR HD1 H 6.732 0.040 1
553 50 50 TYR HD2 H 6.732 0.040 1
554 50 50 TYR HE1 H 6.805 0.040 1
555 50 50 TYR HE2 H 6.805 0.040 1
556 50 50 TYR C C 176.122 0.450 1
557 50 50 TYR CA C 58.076 0.450 1
558 50 50 TYR CB C 36.389 0.450 1
559 50 50 TYR CD1 C 133.873 0.450 1
560 50 50 TYR CD2 C 133.873 0.450 1
561 50 50 TYR CE1 C 119.431 0.450 1
562 50 50 TYR CE2 C 119.431 0.450 1
563 50 50 TYR N N 116.618 0.450 1
564 51 51 ASP H H 7.809 0.040 1
565 51 51 ASP HA H 4.777 0.040 1
566 51 51 ASP HB2 H 2.634 0.040 2
567 51 51 ASP HB3 H 2.525 0.040 2
568 51 51 ASP C C 174.477 0.450 1
569 51 51 ASP CA C 54.252 0.450 1
570 51 51 ASP CB C 42.599 0.450 1
571 51 51 ASP N N 120.980 0.450 1
572 52 52 ASN H H 7.116 0.040 1
573 52 52 ASN HA H 4.664 0.040 1
574 52 52 ASN HB2 H 2.281 0.040 2
575 52 52 ASN HB3 H 1.380 0.040 2
576 52 52 ASN C C 176.633 0.450 1
577 52 52 ASN CA C 53.939 0.450 1
578 52 52 ASN CB C 36.878 0.450 1
579 52 52 ASN N N 118.500 0.450 1
580 53 53 THR H H 7.475 0.040 1
581 53 53 THR HA H 4.945 0.040 1
582 53 53 THR HB H 4.367 0.040 1
583 53 53 THR HG2 H 1.208 0.040 1
584 53 53 THR C C 172.832 0.450 1
585 53 53 THR CA C 59.605 0.450 1
586 53 53 THR CB C 71.932 0.450 1
587 53 53 THR CG2 C 23.844 0.450 1
588 53 53 THR N N 109.187 0.450 1
589 54 54 TRP H H 8.539 0.040 1
590 54 54 TRP HA H 5.231 0.040 1
591 54 54 TRP HB2 H 2.969 0.040 2
592 54 54 TRP HB3 H 2.734 0.040 2
593 54 54 TRP HD1 H 7.185 0.040 1
594 54 54 TRP HE1 H 9.464 0.040 1
595 54 54 TRP HE3 H 6.976 0.040 1
596 54 54 TRP HZ2 H 6.670 0.040 1
597 54 54 TRP HZ3 H 6.447 0.040 1
598 54 54 TRP HH2 H 6.563 0.040 1
599 54 54 TRP C C 177.291 0.450 1
600 54 54 TRP CA C 56.322 0.450 1
601 54 54 TRP CB C 30.264 0.450 1
602 54 54 TRP CD1 C 127.493 0.450 1
603 54 54 TRP CE2 C 138.929 0.450 1
604 54 54 TRP CE3 C 120.259 0.450 1
605 54 54 TRP CZ2 C 114.582 0.450 1
606 54 54 TRP CZ3 C 121.444 0.450 1
607 54 54 TRP CH2 C 123.790 0.450 1
608 54 54 TRP N N 120.394 0.450 1
609 54 54 TRP NE1 N 130.458 0.450 1
610 55 55 GLU H H 9.573 0.040 1
611 55 55 GLU CA C 51.421 0.450 1
612 55 55 GLU CB C 31.717 0.450 1
613 55 55 GLU N N 121.242 0.450 1
614 56 56 PRO HA H 5.099 0.040 1
615 56 56 PRO HB2 H 2.369 0.040 2
616 56 56 PRO HB3 H 2.369 0.040 2
617 56 56 PRO HG2 H 1.882 0.040 2
618 56 56 PRO HG3 H 1.778 0.040 2
619 56 56 PRO HD2 H 3.555 0.040 2
620 56 56 PRO HD3 H 3.417 0.040 2
621 56 56 PRO C C 178.316 0.450 1
622 56 56 PRO CA C 61.705 0.450 1
623 56 56 PRO CB C 32.176 0.450 1
624 56 56 PRO CG C 24.612 0.450 1
625 56 56 PRO CD C 50.207 0.450 1
626 57 57 GLU H H 8.576 0.040 1
627 57 57 GLU HA H 3.826 0.040 1
628 57 57 GLU HB2 H 2.671 0.040 2
629 57 57 GLU HB3 H 2.261 0.040 2
630 57 57 GLU HG2 H 2.399 0.040 2
631 57 57 GLU HG3 H 2.208 0.040 2
632 57 57 GLU C C 178.546 0.450 1
633 57 57 GLU CA C 61.426 0.450 1
634 57 57 GLU CB C 31.283 0.450 1
635 57 57 GLU CG C 36.494 0.450 1
636 57 57 GLU N N 120.503 0.450 1
637 58 58 GLN H H 9.394 0.040 1
638 58 58 GLN HA H 4.253 0.040 1
639 58 58 GLN HB2 H 2.195 0.040 2
640 58 58 GLN HB3 H 2.195 0.040 2
641 58 58 GLN HG2 H 2.596 0.040 2
642 58 58 GLN HG3 H 2.439 0.040 2
643 58 58 GLN HE21 H 7.658 0.040 2
644 58 58 GLN HE22 H 6.759 0.040 2
645 58 58 GLN C C 177.072 0.450 1
646 58 58 GLN CA C 58.468 0.450 1
647 58 58 GLN CB C 27.031 0.450 1
648 58 58 GLN CG C 32.807 0.450 1
649 58 58 GLN CD C 180.723 0.450 1
650 58 58 GLN N N 116.289 0.450 1
651 58 58 GLN NE2 N 111.799 0.450 1
652 59 59 ASN H H 8.368 0.040 1
653 59 59 ASN HA H 4.847 0.040 1
654 59 59 ASN HB2 H 3.874 0.040 2
655 59 59 ASN HB3 H 3.274 0.040 2
656 59 59 ASN HD21 H 7.754 0.040 2
657 59 59 ASN HD22 H 7.133 0.040 2
658 59 59 ASN C C 177.010 0.450 1
659 59 59 ASN CA C 53.988 0.450 1
660 59 59 ASN CB C 36.865 0.450 1
661 59 59 ASN CG C 176.387 0.450 1
662 59 59 ASN N N 119.955 0.450 1
663 59 59 ASN ND2 N 111.424 0.450 1
664 60 60 LEU H H 7.948 0.040 1
665 60 60 LEU HA H 4.343 0.040 1
666 60 60 LEU HB2 H 1.868 0.040 2
667 60 60 LEU HB3 H 1.730 0.040 2
668 60 60 LEU HG H 1.396 0.040 1
669 60 60 LEU HD1 H 0.614 0.040 2
670 60 60 LEU HD2 H 0.452 0.040 2
671 60 60 LEU C C 177.000 0.450 1
672 60 60 LEU CA C 55.299 0.450 1
673 60 60 LEU CB C 39.147 0.450 1
674 60 60 LEU CG C 29.146 0.450 1
675 60 60 LEU CD1 C 26.046 0.450 1
676 60 60 LEU CD2 C 24.918 0.450 1
677 60 60 LEU N N 122.924 0.450 1
678 61 61 PHE H H 7.074 0.040 1
679 61 61 PHE HA H 4.380 0.040 1
680 61 61 PHE HB2 H 3.300 0.040 2
681 61 61 PHE HB3 H 3.135 0.040 2
682 61 61 PHE HD1 H 7.295 0.040 1
683 61 61 PHE HD2 H 7.295 0.040 1
684 61 61 PHE HE1 H 7.321 0.040 1
685 61 61 PHE HE2 H 7.321 0.040 1
686 61 61 PHE C C 176.074 0.450 1
687 61 61 PHE CA C 59.796 0.450 1
688 61 61 PHE CB C 38.347 0.450 1
689 61 61 PHE CD1 C 132.614 0.450 1
690 61 61 PHE CD2 C 132.614 0.450 1
691 61 61 PHE CE1 C 131.830 0.450 1
692 61 61 PHE CE2 C 131.830 0.450 1
693 61 61 PHE N N 118.658 0.450 1
694 62 62 GLY H H 7.027 0.040 1
695 62 62 GLY HA2 H 4.231 0.040 2
696 62 62 GLY HA3 H 3.702 0.040 2
697 62 62 GLY C C 175.903 0.450 1
698 62 62 GLY CA C 45.721 0.450 1
699 62 62 GLY N N 110.141 0.450 1
700 63 63 ALA H H 7.574 0.040 1
701 63 63 ALA HA H 5.010 0.040 1
702 63 63 ALA HB H 0.943 0.040 1
703 63 63 ALA C C 177.072 0.450 1
704 63 63 ALA CA C 49.588 0.450 1
705 63 63 ALA CB C 17.105 0.450 1
706 63 63 ALA N N 125.300 0.450 1
707 64 64 GLU H H 8.155 0.040 1
708 64 64 GLU HA H 3.897 0.040 1
709 64 64 GLU HB2 H 2.099 0.040 2
710 64 64 GLU HB3 H 2.016 0.040 2
711 64 64 GLU HG2 H 2.340 0.040 2
712 64 64 GLU HG3 H 2.233 0.040 2
713 64 64 GLU C C 178.607 0.450 1
714 64 64 GLU CA C 60.177 0.450 1
715 64 64 GLU CB C 29.563 0.450 1
716 64 64 GLU CG C 36.259 0.450 1
717 64 64 GLU N N 118.448 0.450 1
718 65 65 LYS H H 8.431 0.040 1
719 65 65 LYS HA H 3.996 0.040 1
720 65 65 LYS HB2 H 1.707 0.040 2
721 65 65 LYS HB3 H 1.707 0.040 2
722 65 65 LYS HG2 H 1.313 0.040 2
723 65 65 LYS HG3 H 1.313 0.040 2
724 65 65 LYS HD2 H 1.576 0.040 2
725 65 65 LYS HD3 H 1.576 0.040 2
726 65 65 LYS C C 179.813 0.450 1
727 65 65 LYS CA C 59.914 0.450 1
728 65 65 LYS CB C 31.997 0.450 1
729 65 65 LYS CG C 24.085 0.450 1
730 65 65 LYS CD C 28.700 0.450 1
731 65 65 LYS N N 118.426 0.450 1
732 66 66 VAL H H 7.488 0.040 1
733 66 66 VAL HA H 3.767 0.040 1
734 66 66 VAL HB H 1.949 0.040 1
735 66 66 VAL HG1 H 0.949 0.040 2
736 66 66 VAL HG2 H 0.880 0.040 2
737 66 66 VAL C C 178.059 0.450 1
738 66 66 VAL CA C 65.173 0.450 1
739 66 66 VAL CB C 31.779 0.450 1
740 66 66 VAL CG1 C 22.101 0.450 1
741 66 66 VAL CG2 C 21.298 0.450 1
742 66 66 VAL N N 119.912 0.450 1
743 67 67 LEU H H 8.140 0.040 1
744 67 67 LEU HA H 3.936 0.040 1
745 67 67 LEU HB2 H 1.716 0.040 2
746 67 67 LEU HB3 H 1.180 0.040 2
747 67 67 LEU HG H 1.323 0.040 1
748 67 67 LEU HD1 H 0.631 0.040 2
749 67 67 LEU HD2 H 0.425 0.040 2
750 67 67 LEU C C 178.107 0.450 1
751 67 67 LEU CA C 57.996 0.450 1
752 67 67 LEU CB C 42.042 0.450 1
753 67 67 LEU CG C 26.918 0.450 1
754 67 67 LEU CD1 C 25.081 0.450 1
755 67 67 LEU CD2 C 23.039 0.450 1
756 67 67 LEU N N 122.497 0.450 1
757 68 68 LYS H H 8.323 0.040 1
758 68 68 LYS HA H 3.880 0.040 1
759 68 68 LYS HB2 H 1.951 0.040 2
760 68 68 LYS HB3 H 1.806 0.040 2
761 68 68 LYS HG2 H 1.599 0.040 2
762 68 68 LYS HG3 H 1.335 0.040 2
763 68 68 LYS HD2 H 1.641 0.040 2
764 68 68 LYS HD3 H 1.641 0.040 2
765 68 68 LYS HE2 H 2.923 0.040 2
766 68 68 LYS HE3 H 2.923 0.040 2
767 68 68 LYS C C 179.083 0.450 1
768 68 68 LYS CA C 60.116 0.450 1
769 68 68 LYS CB C 32.207 0.450 1
770 68 68 LYS CG C 25.436 0.450 1
771 68 68 LYS CD C 29.018 0.450 1
772 68 68 LYS CE C 41.596 0.450 1
773 68 68 LYS N N 118.848 0.450 1
774 69 69 LYS H H 7.557 0.040 1
775 69 69 LYS HA H 3.899 0.040 1
776 69 69 LYS HB2 H 1.933 0.040 2
777 69 69 LYS HB3 H 1.933 0.040 2
778 69 69 LYS HG2 H 1.621 0.040 2
779 69 69 LYS HG3 H 1.380 0.040 2
780 69 69 LYS HD2 H 1.624 0.040 2
781 69 69 LYS HD3 H 1.624 0.040 2
782 69 69 LYS HE2 H 2.940 0.040 2
783 69 69 LYS HE3 H 2.940 0.040 2
784 69 69 LYS C C 178.826 0.450 1
785 69 69 LYS CA C 59.613 0.450 1
786 69 69 LYS CB C 32.260 0.450 1
787 69 69 LYS CG C 25.848 0.450 1
788 69 69 LYS CD C 28.954 0.450 1
789 69 69 LYS CE C 41.654 0.450 1
790 69 69 LYS N N 118.865 0.450 1
791 70 70 TRP H H 8.029 0.040 1
792 70 70 TRP HA H 4.327 0.040 1
793 70 70 TRP HB2 H 3.394 0.040 2
794 70 70 TRP HB3 H 3.394 0.040 2
795 70 70 TRP HD1 H 7.338 0.040 1
796 70 70 TRP HE1 H 10.981 0.040 1
797 70 70 TRP HE3 H 7.529 0.040 1
798 70 70 TRP HZ2 H 7.222 0.040 1
799 70 70 TRP HZ3 H 6.907 0.040 1
800 70 70 TRP HH2 H 7.017 0.040 1
801 70 70 TRP C C 178.645 0.450 1
802 70 70 TRP CA C 59.993 0.450 1
803 70 70 TRP CB C 29.755 0.450 1
804 70 70 TRP CD1 C 129.342 0.450 1
805 70 70 TRP CE2 C 139.307 0.450 1
806 70 70 TRP CE3 C 121.804 0.450 1
807 70 70 TRP CZ2 C 113.346 0.450 1
808 70 70 TRP CZ3 C 122.393 0.450 1
809 70 70 TRP CH2 C 124.892 0.450 1
810 70 70 TRP N N 120.717 0.450 1
811 70 70 TRP NE1 N 128.893 0.450 1
812 71 71 LYS H H 8.468 0.040 1
813 71 71 LYS HA H 3.690 0.040 1
814 71 71 LYS HB2 H 1.835 0.040 2
815 71 71 LYS HB3 H 1.835 0.040 2
816 71 71 LYS HG2 H 1.562 0.040 2
817 71 71 LYS HG3 H 1.562 0.040 2
818 71 71 LYS HD2 H 1.709 0.040 2
819 71 71 LYS HD3 H 1.709 0.040 2
820 71 71 LYS HE2 H 3.031 0.040 2
821 71 71 LYS HE3 H 2.863 0.040 2
822 71 71 LYS C C 178.655 0.450 1
823 71 71 LYS CA C 59.670 0.450 1
824 71 71 LYS CB C 32.616 0.450 1
825 71 71 LYS CG C 25.062 0.450 1
826 71 71 LYS CD C 29.465 0.450 1
827 71 71 LYS CE C 41.957 0.450 1
828 71 71 LYS N N 117.071 0.450 1
829 72 72 LYS H H 7.595 0.040 1
830 72 72 LYS HA H 4.142 0.040 1
831 72 72 LYS HB2 H 1.892 0.040 2
832 72 72 LYS HB3 H 1.827 0.040 2
833 72 72 LYS HG2 H 1.485 0.040 2
834 72 72 LYS HG3 H 1.485 0.040 2
835 72 72 LYS HD2 H 1.627 0.040 2
836 72 72 LYS HD3 H 1.627 0.040 2
837 72 72 LYS HE2 H 2.909 0.040 2
838 72 72 LYS HE3 H 2.909 0.040 2
839 72 72 LYS C C 176.852 0.450 1
840 72 72 LYS CA C 56.743 0.450 1
841 72 72 LYS CB C 32.312 0.450 1
842 72 72 LYS CG C 24.929 0.450 1
843 72 72 LYS CD C 28.774 0.450 1
844 72 72 LYS CE C 41.547 0.450 1
845 72 72 LYS N N 117.451 0.450 1
846 73 73 ARG H H 7.196 0.040 1
847 73 73 ARG HA H 4.048 0.040 1
848 73 73 ARG HB2 H 1.607 0.040 2
849 73 73 ARG HB3 H 1.607 0.040 2
850 73 73 ARG HG2 H 1.457 0.040 2
851 73 73 ARG HG3 H 1.292 0.040 2
852 73 73 ARG HD2 H 2.765 0.040 2
853 73 73 ARG HD3 H 2.539 0.040 2
854 73 73 ARG HE H 6.633 0.040 1
855 73 73 ARG C C 175.865 0.450 1
856 73 73 ARG CA C 56.609 0.450 1
857 73 73 ARG CB C 29.847 0.450 1
858 73 73 ARG CG C 26.609 0.450 1
859 73 73 ARG CD C 42.508 0.450 1
860 73 73 ARG CZ C 157.808 0.450 1
861 73 73 ARG N N 119.246 0.450 1
862 73 73 ARG NE N 84.304 0.450 1
863 74 74 LYS H H 7.707 0.040 1
864 74 74 LYS HA H 4.016 0.040 1
865 74 74 LYS HB2 H 1.657 0.040 2
866 74 74 LYS HB3 H 1.532 0.040 2
867 74 74 LYS HG2 H 1.294 0.040 2
868 74 74 LYS HG3 H 1.232 0.040 2
869 74 74 LYS HD2 H 1.667 0.040 2
870 74 74 LYS HD3 H 1.596 0.040 2
871 74 74 LYS HE2 H 2.914 0.040 2
872 74 74 LYS HE3 H 2.914 0.040 2
873 74 74 LYS C C 175.536 0.450 1
874 74 74 LYS CA C 56.452 0.450 1
875 74 74 LYS CB C 32.153 0.450 1
876 74 74 LYS CG C 24.346 0.450 1
877 74 74 LYS CD C 28.832 0.450 1
878 74 74 LYS CE C 41.596 0.450 1
879 74 74 LYS N N 121.311 0.450 1
880 75 75 LYS H H 7.808 0.040 1
881 75 75 LYS HA H 4.054 0.040 1
882 75 75 LYS HB2 H 1.745 0.040 2
883 75 75 LYS HB3 H 1.638 0.040 2
884 75 75 LYS HG2 H 1.309 0.040 2
885 75 75 LYS HG3 H 1.309 0.040 2
886 75 75 LYS HD2 H 1.581 0.040 2
887 75 75 LYS HD3 H 1.581 0.040 2
888 75 75 LYS HE2 H 2.905 0.040 2
889 75 75 LYS HE3 H 2.905 0.040 2
890 75 75 LYS CA C 57.674 0.450 1
891 75 75 LYS CB C 33.533 0.450 1
892 75 75 LYS CG C 24.609 0.450 1
893 75 75 LYS CD C 28.837 0.450 1
894 75 75 LYS CE C 41.684 0.450 1
895 75 75 LYS N N 128.650 0.450 1
stop_
save_
save_assigned_chem_shift_list_2
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'3D 13C/15N filtered NOESY'
'2D 13C/15N fllterd NOESY'
'2D 13C/15N filterd TOCSY'
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 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 4 4 LYS HD2 H 1.539 0.040 2
2 4 4 LYS HD3 H 1.539 0.040 2
3 4 4 LYS HE2 H 2.877 0.040 2
4 4 4 LYS HE3 H 2.877 0.040 2
5 5 5 GLN HA H 4.142 0.040 1
6 5 5 GLN HB2 H 2.075 0.040 2
7 5 5 GLN HB3 H 1.906 0.040 2
8 5 5 GLN HG2 H 2.225 0.040 2
9 5 5 GLN HG3 H 2.225 0.040 2
10 5 5 GLN HE21 H 7.145 0.040 2
11 5 5 GLN HE22 H 6.855 0.040 2
12 6 6 THR HA H 3.907 0.040 1
13 6 6 THR HB H 5.235 0.040 1
14 6 6 THR HG2 H 0.895 0.040 1
15 7 7 ALA HA H 4.277 0.040 1
16 7 7 ALA HB H 1.310 0.040 1
17 8 8 ARG HA H 4.764 0.040 1
18 8 8 ARG HB2 H 1.507 0.040 2
19 8 8 ARG HB3 H 1.507 0.040 2
20 8 8 ARG HG2 H 1.648 0.040 2
21 8 8 ARG HG3 H 1.648 0.040 2
22 8 8 ARG HD2 H 3.135 0.040 2
23 8 8 ARG HD3 H 3.135 0.040 2
24 9 9 M3L HA H 4.710 0.040 1
25 9 9 M3L HD1 H 1.475 0.040 2
26 9 9 M3L HD2 H 1.502 0.040 2
27 9 9 M3L HE1 H 3.069 0.040 2
28 9 9 M3L HE2 H 3.071 0.040 2
29 9 9 M3L HG1 H 0.108 0.040 2
30 9 9 M3L HG2 H 0.108 0.040 2
31 9 9 M3L HM11 H 1.491 0.040 1
32 9 9 M3L HM12 H 1.465 0.040 1
33 9 9 M3L HM21 H 1.505 0.040 1
34 9 9 M3L HM22 H 1.495 0.040 1
35 9 9 M3L HM31 H 1.510 0.040 1
36 10 10 SER HA H 4.445 0.040 1
37 10 10 SER HB2 H 4.726 0.040 2
38 10 10 SER HB3 H 4.726 0.040 2
39 11 11 THR HG2 H 0.962 0.040 1
40 12 12 GLY HA2 H 3.936 0.040 2
41 12 12 GLY HA3 H 3.936 0.040 2
42 15 15 ALA H H 8.318 0.040 1
43 15 15 ALA HA H 4.549 0.040 1
44 15 15 ALA HB H 1.340 0.040 1
45 16 16 PRO HA H 4.336 0.040 1
46 16 16 PRO HB2 H 2.171 0.040 2
47 16 16 PRO HB3 H 1.732 0.040 2
48 16 16 PRO HG2 H 1.978 0.040 2
49 16 16 PRO HG3 H 1.978 0.040 2
50 16 16 PRO HD2 H 3.764 0.040 2
51 16 16 PRO HD3 H 3.615 0.040 2
52 17 17 ARG HA H 4.200 0.040 1
53 18 18 TYR H H 7.637 0.040 1
54 18 18 TYR HA H 4.364 0.040 1
55 18 18 TYR HB2 H 3.066 0.040 2
56 18 18 TYR HB3 H 2.801 0.040 2
57 18 18 TYR HD1 H 7.058 0.040 1
58 18 18 TYR HD2 H 7.058 0.040 1
59 18 18 TYR HE1 H 6.763 0.040 1
60 18 18 TYR HE2 H 6.763 0.040 1
stop_
save_