data_19668
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
NMR structure and chemical shift assignments for a3Y
;
_BMRB_accession_number 19668
_BMRB_flat_file_name bmr19668.str
_Entry_type original
_Submission_date 2013-12-10
_Accession_date 2013-12-10
_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 Glover Starla D. .
2 Jorge Christine . .
3 Liang Li . .
4 Valentine Kathleen G. .
5 Hammarstrom Leif . .
6 Tommos Cecilia . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 435
"13C chemical shifts" 309
"15N chemical shifts" 65
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2014-08-14 original author .
stop_
loop_
_Related_BMRB_accession_number
_Relationship
18703 'Chemical shift assignments of 2-mercaptophenol-a3C'
5356 'Chemical shift assignments for a3W'
stop_
_Original_release_date 2014-08-14
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'Backbone and sidechain chemical shift assignments for alpha3Y'
_Citation_status 'in press'
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID ?
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Glover Starla D. .
2 Jorge Christine . .
3 Liang Li . .
4 Valentine Kathleen G. .
5 Hammarstrom Leif . .
6 Tommos Cecilia . .
stop_
_Journal_abbreviation 'J. Am. Chem. Soc.'
_Journal_volume .
_Journal_issue .
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first .
_Page_last .
_Year .
_Details .
save_
#######################################
# Cited references within the entry #
#######################################
save_reference_citation_1
_Saveframe_category citation
_Citation_full .
_Citation_title 'De novo proteins as models of radical enzymes'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 10413527
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Tommos Cecilia . .
2 Skalicky Jack J. .
3 Pilloud Denis L. .
4 Wand 'A. Joshua' . .
5 Dutton 'P. Leslie' . .
stop_
_Journal_abbreviation Biochemistry
_Journal_name_full .
_Journal_volume 38
_Journal_issue 29
_Journal_CSD .
_Book_title .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_publisher .
_Book_publisher_city .
_Book_ISBN .
_Conference_title .
_Conference_site .
_Conference_state_province .
_Conference_country .
_Conference_start_date .
_Conference_end_date .
_Conference_abstract_number .
_Thesis_institution .
_Thesis_institution_city .
_Thesis_institution_country .
_Page_first 9495
_Page_last 9507
_Year 1999
_Details .
save_
save_reference_citation_2
_Saveframe_category citation
_Citation_full .
_Citation_title 'Structure of a de novo designed protein model of radical enzymes'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 12224922
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Dai Qing-Hong . .
2 Tommos Cecilia . .
3 Fuentes Ernesto J. .
4 Blomberg Margareta R.A. .
5 Dutton 'P. Leslie' . .
6 Wand 'A. Joshua' . .
stop_
_Journal_abbreviation 'J. Am. Chem. Soc.'
_Journal_name_full .
_Journal_volume 124
_Journal_issue 37
_Journal_CSD .
_Book_title .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_publisher .
_Book_publisher_city .
_Book_ISBN .
_Conference_title .
_Conference_site .
_Conference_state_province .
_Conference_country .
_Conference_start_date .
_Conference_end_date .
_Conference_abstract_number .
_Thesis_institution .
_Thesis_institution_city .
_Thesis_institution_country .
_Page_first 10952
_Page_last 10953
_Year 2002
_Details .
save_
save_reference_citation_3
_Saveframe_category citation
_Citation_full .
_Citation_title 'Electrochemical and structural properties of a protein system designed to generate tyrosine Pourbaix diagrams'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 22011192
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Martinez-Rivera Melissa C. .
2 Berry Bruce W. .
3 Valentine Kathleen G. .
4 Westerlund Kristina . .
5 Hay Sam . .
6 Tommos Cecilia . .
stop_
_Journal_abbreviation 'J. Am. Chem. Soc.'
_Journal_name_full .
_Journal_volume 133
_Journal_issue 44
_Journal_CSD .
_Book_title .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_publisher .
_Book_publisher_city .
_Book_ISBN .
_Conference_title .
_Conference_site .
_Conference_state_province .
_Conference_country .
_Conference_start_date .
_Conference_end_date .
_Conference_abstract_number .
_Thesis_institution .
_Thesis_institution_city .
_Thesis_institution_country .
_Page_first 17786
_Page_last 17795
_Year 2011
_Details .
save_
save_reference_citation_4
_Saveframe_category citation
_Citation_full .
_Citation_title 'Reversible voltammograms and a Pourbaix diagram for a protein tyrosine radical'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 22675121
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Berry Bruce W. .
2 Martinez-Rivera Melissa C. .
3 Tommos Cecilia . .
stop_
_Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.'
_Journal_name_full .
_Journal_volume 109
_Journal_issue 25
_Journal_CSD .
_Book_title .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_publisher .
_Book_publisher_city .
_Book_ISBN .
_Conference_title .
_Conference_site .
_Conference_state_province .
_Conference_country .
_Conference_start_date .
_Conference_end_date .
_Conference_abstract_number .
_Thesis_institution .
_Thesis_institution_city .
_Thesis_institution_country .
_Page_first 9739
_Page_last 9743
_Year 2012
_Details .
save_
save_reference_citation_5
_Saveframe_category citation
_Citation_full .
_Citation_title 'Reversible phenol oxidation and reduction in the structurally well-defined 2-mercaptophenol-a3C protein'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 23373469
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Tommos Cecilia . .
2 Valentine Kathleen G. .
3 Martinez-Rivera Melissa C. .
4 Liang Li . .
5 Moorman Veronica R. .
stop_
_Journal_abbreviation Biochemistry
_Journal_name_full .
_Journal_volume 52
_Journal_issue 8
_Journal_CSD .
_Book_title .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_publisher .
_Book_publisher_city .
_Book_ISBN .
_Conference_title .
_Conference_site .
_Conference_state_province .
_Conference_country .
_Conference_start_date .
_Conference_end_date .
_Conference_abstract_number .
_Thesis_institution .
_Thesis_institution_city .
_Thesis_institution_country .
_Page_first 1409
_Page_last 1418
_Year 2013
_Details .
save_
save_reference_citation_6
_Saveframe_category citation
_Citation_full .
_Citation_title 'Formal reduction potential of 3,5-difluorotyrosine in a structured protein: Insight into multistep radical transfer'
_Citation_status 'in press'
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 24228716
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Ravichandran Kanchana R. .
2 Liang Li . .
3 Stubbe JoAnne . .
4 Tommos Cecilia . .
stop_
_Journal_abbreviation Biochemistry
_Journal_name_full .
_Journal_volume .
_Journal_issue .
_Journal_CSD .
_Book_title .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_publisher .
_Book_publisher_city .
_Book_ISBN .
_Conference_title .
_Conference_site .
_Conference_state_province .
_Conference_country .
_Conference_start_date .
_Conference_end_date .
_Conference_abstract_number .
_Thesis_institution .
_Thesis_institution_city .
_Thesis_institution_country .
_Page_first .
_Page_last .
_Year .
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name 'a3Y monomer'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
a3Y $a3Y
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_a3Y
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common a3Y
_Molecular_mass 7539.946
_Mol_thiol_state 'not present'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 67
_Mol_residue_sequence
;
GSRVKALEEKVKALEEKVKA
LGGGGRIEELKKKYEELKKK
IEELGGGGEVKKVEEEVKKL
EEEIKKL
;
loop_
_Residue_seq_code
_Residue_label
1 GLY 2 SER 3 ARG 4 VAL 5 LYS
6 ALA 7 LEU 8 GLU 9 GLU 10 LYS
11 VAL 12 LYS 13 ALA 14 LEU 15 GLU
16 GLU 17 LYS 18 VAL 19 LYS 20 ALA
21 LEU 22 GLY 23 GLY 24 GLY 25 GLY
26 ARG 27 ILE 28 GLU 29 GLU 30 LEU
31 LYS 32 LYS 33 LYS 34 TYR 35 GLU
36 GLU 37 LEU 38 LYS 39 LYS 40 LYS
41 ILE 42 GLU 43 GLU 44 LEU 45 GLY
46 GLY 47 GLY 48 GLY 49 GLU 50 VAL
51 LYS 52 LYS 53 VAL 54 GLU 55 GLU
56 GLU 57 VAL 58 LYS 59 LYS 60 LEU
61 GLU 62 GLU 63 GLU 64 ILE 65 LYS
66 LYS 67 LEU
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-02-04
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 18703 2-mercaptophenol-alpha3C 100.00 67 98.51 98.51 2.54e-27
PDB 1LQ7 "De Novo Designed Protein Model Of Radical Enzymes" 98.51 67 98.48 100.00 2.87e-27
PDB 2LXY "Nmr Structure Of 2-mercaptophenol-alpha3c" 100.00 67 98.51 98.51 2.54e-27
PDB 2MI7 "Solution Nmr Structure Of Alpha3y" 100.00 67 100.00 100.00 1.64e-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
_Details
$a3Y . . . . . . 'de novo protein'
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source
_Saveframe_category experimental_source
loop_
_Mol_label
_Production_method
_Host_organism_name_common
_Genus
_Species
_Strain
_Variant
_Vector_name
_Details
$a3Y 'recombinant technology' . Escherichia coli BL21(DE3) RIL pET32b 'vector modified'
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
$a3Y 0.95 mM '[U-100% 13C; U-100% 15N]'
'sodium acetate' 30 mM '[U-100% 2H]'
'sodium chloride' 30 mM 'natural abundance'
DSS 0.25 mM 'natural abundance'
'sodium azide' 0.02 '% (w/v)' 'natural abundance'
H2O 92 % 'natural abundance'
D2O 8 % 'natural abundance'
stop_
save_
save_sample_2
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$a3Y 0.95 mM '[U-100% 13C; U-100% 15N]'
'sodium acetate' 30 mM '[U-100% 2H]'
'sodium chloride' 30 mM 'natural abundance'
DSS 0.25 mM 'natural abundance'
'sodium azide' 0.02 '% (w/v)' 'natural abundance'
D2O 99.99 % 'natural abundance'
stop_
save_
save_sample_3
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$a3Y 0.95 mM '[U-10% 13C; U-100% 15N]'
'sodium acetate' 30 mM '[U-100% 2H]'
'sodium chloride' 30 mM 'natural abundance'
DSS 0.25 mM 'natural abundance'
'sodium azide' 0.02 '% (w/v)' 'natural abundance'
'sodium azide' 99.99 % 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_TOPSPIN
_Saveframe_category software
_Name TOPSPIN
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Bruker Biospin' . .
stop_
loop_
_Task
collection
stop_
_Details .
save_
save_Felix
_Saveframe_category software
_Name Felix
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Accelrys Software Inc.' . .
stop_
loop_
_Task
processing
stop_
_Details .
save_
save_SPARKY
_Saveframe_category software
_Name SPARKY
_Version 3.113
loop_
_Vendor
_Address
_Electronic_address
Goddard . .
stop_
loop_
_Task
'chemical shift assignment'
'NOE integration'
'peak picking'
stop_
_Details .
save_
save_TALOS+
_Saveframe_category software
_Name TALOS+
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Cornilescu, Delaglio and Bax' . .
stop_
loop_
_Task
'secondary structure analysis'
stop_
_Details .
save_
save_CNS
_Saveframe_category software
_Name CNS
_Version 1.21
loop_
_Vendor
_Address
_Electronic_address
'Brunger, Adams, Clore, Gros, Nilges and Read' . .
stop_
loop_
_Task
refinement
'structure calculation'
stop_
_Details .
save_
save_PSVS
_Saveframe_category software
_Name PSVS
_Version 1.5
loop_
_Vendor
_Address
_Electronic_address
'Bhattacharya and Montelione' . .
stop_
loop_
_Task
'structure evaluation'
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_Field_strength 750
_Details .
save_
save_spectrometer_2
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_Field_strength 500
_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_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC'
_Sample_label $sample_2
save_
save_3D_HNCO_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCO'
_Sample_label $sample_1
save_
save_3D_HN(CA)CO_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HN(CA)CO'
_Sample_label $sample_1
save_
save_3D_CBCA(CO)NH_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CBCA(CO)NH'
_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_H(CC)(CO)NH_TOCSY_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D H(CC)(CO)NH TOCSY'
_Sample_label $sample_1
save_
save_3D_CC(CO)NH_TOCSY_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CC(CO)NH TOCSY'
_Sample_label $sample_1
save_
save_3D_HCCH-TOCSY_9
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HCCH-TOCSY'
_Sample_label $sample_2
save_
save_3D_(H)CCH3-TOCSY_10
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D (H)CCH3-TOCSY'
_Sample_label $sample_2
save_
save_2D_1H-1H_NOESY_aromatic_11
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H NOESY aromatic'
_Sample_label $sample_2
save_
save_3D_1H-13C_NOESY_aromatic_12
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-13C NOESY aromatic'
_Sample_label $sample_2
save_
save_3D_1H-15N_NOESY_13
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N NOESY'
_Sample_label $sample_1
save_
save_4D_1H-15N_NOESY_14
_Saveframe_category NMR_applied_experiment
_Experiment_name '4D 1H-15N NOESY'
_Sample_label $sample_1
save_
save_4D_1H-13C_NOESY_15
_Saveframe_category NMR_applied_experiment
_Experiment_name '4D 1H-13C NOESY'
_Sample_label $sample_2
save_
save_2D_1H-13C_HSQC_16
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC'
_Sample_label $sample_3
save_
save_2D_1H-13C_HSQC_17
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC'
_Sample_label $sample_2
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
'ionic strength' 60 . mM
pH 5.6 . pH
pressure 1 . atm
temperature 303 . K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference_1
_Saveframe_category chemical_shift_reference
_Details .
loop_
_Mol_common_name
_Atom_type
_Atom_isotope_number
_Atom_group
_Chem_shift_units
_Chem_shift_value
_Reference_method
_Reference_type
_External_reference_sample_geometry
_External_reference_location
_External_reference_axis
_Indirect_shift_ratio
DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530
DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000
DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118
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_a3Y_assigned_chemical_shifts
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-15N HSQC'
'2D 1H-13C HSQC'
'3D HNCO'
'3D HN(CA)CO'
'3D CBCA(CO)NH'
'3D HNCACB'
'3D HCCH-TOCSY'
'3D (H)CCH3-TOCSY'
'3D 1H-13C NOESY aromatic'
stop_
loop_
_Sample_label
$sample_1
$sample_2
$sample_3
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name a3Y
_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 GLY HA2 H 4.098 0.015 2
2 1 1 GLY HA3 H 3.909 0.021 2
3 1 1 GLY CA C 43.855 0.089 1
4 2 2 SER HA H 4.560 0.020 1
5 2 2 SER CA C 58.366 0.101 1
6 3 3 ARG H H 8.874 0.001 1
7 3 3 ARG HA H 4.266 0.014 1
8 3 3 ARG HB2 H 1.946 0.015 2
9 3 3 ARG HB3 H 1.946 0.015 2
10 3 3 ARG HG2 H 1.697 0.004 2
11 3 3 ARG HG3 H 1.808 0.038 2
12 3 3 ARG HD2 H 3.224 0.010 2
13 3 3 ARG HD3 H 3.278 0.008 2
14 3 3 ARG C C 178.381 0.003 1
15 3 3 ARG CA C 58.396 0.053 1
16 3 3 ARG CB C 30.655 0.087 1
17 3 3 ARG CG C 27.224 0.076 1
18 3 3 ARG CD C 43.431 0.098 1
19 3 3 ARG N N 125.213 0.002 1
20 4 4 VAL H H 8.112 0.001 1
21 4 4 VAL HA H 3.798 0.037 1
22 4 4 VAL HB H 2.080 0.020 1
23 4 4 VAL HG1 H 0.978 0.016 2
24 4 4 VAL HG2 H 1.018 0.010 2
25 4 4 VAL C C 177.004 0.003 1
26 4 4 VAL CA C 65.515 0.131 1
27 4 4 VAL CB C 31.803 0.086 1
28 4 4 VAL CG1 C 21.700 0.092 1
29 4 4 VAL CG2 C 23.068 0.185 1
30 4 4 VAL N N 119.320 0.020 1
31 5 5 LYS H H 7.847 0.006 1
32 5 5 LYS HA H 4.162 0.012 1
33 5 5 LYS HB2 H 1.884 0.007 2
34 5 5 LYS HB3 H 1.884 0.007 2
35 5 5 LYS HG2 H 1.476 0.004 2
36 5 5 LYS HG3 H 1.527 0.014 2
37 5 5 LYS HD2 H 1.733 0.016 2
38 5 5 LYS HD3 H 1.733 0.016 2
39 5 5 LYS HE2 H 2.996 0.004 2
40 5 5 LYS HE3 H 2.996 0.004 2
41 5 5 LYS C C 178.547 0.004 1
42 5 5 LYS CA C 58.758 0.097 1
43 5 5 LYS CB C 32.010 0.089 1
44 5 5 LYS CG C 24.892 0.139 1
45 5 5 LYS CD C 28.837 0.141 1
46 5 5 LYS CE C 42.131 0.000 1
47 5 5 LYS N N 122.279 0.013 1
48 6 6 ALA H H 7.975 0.003 1
49 6 6 ALA HA H 4.211 0.008 1
50 6 6 ALA HB H 1.503 0.022 1
51 6 6 ALA C C 180.834 0.002 1
52 6 6 ALA CA C 54.903 0.060 1
53 6 6 ALA CB C 18.132 0.067 1
54 6 6 ALA N N 120.295 0.013 1
55 7 7 LEU H H 7.650 0.001 1
56 7 7 LEU HA H 4.172 0.017 1
57 7 7 LEU HB2 H 1.652 0.015 2
58 7 7 LEU HB3 H 1.994 0.013 2
59 7 7 LEU HG H 1.834 0.017 1
60 7 7 LEU HD1 H 0.902 0.009 2
61 7 7 LEU HD2 H 0.937 0.008 2
62 7 7 LEU C C 178.431 0.002 1
63 7 7 LEU CA C 57.679 0.083 1
64 7 7 LEU CB C 42.035 0.086 1
65 7 7 LEU CG C 26.860 0.109 1
66 7 7 LEU CD1 C 25.024 0.084 1
67 7 7 LEU CD2 C 25.156 0.085 1
68 7 7 LEU N N 119.570 0.030 1
69 8 8 GLU H H 8.411 0.001 1
70 8 8 GLU HA H 3.859 0.015 1
71 8 8 GLU HB2 H 2.143 0.019 2
72 8 8 GLU HB3 H 2.253 0.033 2
73 8 8 GLU HG2 H 2.200 0.021 2
74 8 8 GLU HG3 H 2.447 0.022 2
75 8 8 GLU C C 179.534 0.002 1
76 8 8 GLU CA C 60.037 0.104 1
77 8 8 GLU CB C 29.467 0.104 1
78 8 8 GLU CG C 36.329 0.068 1
79 8 8 GLU N N 119.934 0.027 1
80 9 9 GLU H H 8.206 0.002 1
81 9 9 GLU HA H 4.060 0.014 1
82 9 9 GLU HB2 H 2.143 0.054 2
83 9 9 GLU HB3 H 2.185 0.023 2
84 9 9 GLU HG2 H 2.337 0.026 2
85 9 9 GLU HG3 H 2.488 0.021 2
86 9 9 GLU C C 179.596 0.005 1
87 9 9 GLU CA C 59.330 0.081 1
88 9 9 GLU CB C 29.418 0.048 1
89 9 9 GLU CG C 36.383 0.065 1
90 9 9 GLU N N 118.234 0.014 1
91 10 10 LYS H H 7.931 0.002 1
92 10 10 LYS HA H 4.183 0.018 1
93 10 10 LYS HB2 H 2.090 0.009 2
94 10 10 LYS HB3 H 2.090 0.009 2
95 10 10 LYS HG2 H 1.512 0.010 2
96 10 10 LYS HG3 H 1.635 0.004 2
97 10 10 LYS HD2 H 1.734 0.007 2
98 10 10 LYS HD3 H 1.734 0.007 2
99 10 10 LYS HE2 H 2.959 0.002 2
100 10 10 LYS HE3 H 2.959 0.002 2
101 10 10 LYS C C 179.380 0.001 1
102 10 10 LYS CA C 59.325 0.066 1
103 10 10 LYS CB C 32.409 0.033 1
104 10 10 LYS CG C 25.168 0.056 1
105 10 10 LYS CD C 29.009 0.074 1
106 10 10 LYS N N 121.042 0.042 1
107 11 11 VAL H H 8.371 0.002 1
108 11 11 VAL HA H 3.814 0.020 1
109 11 11 VAL HB H 2.224 0.015 1
110 11 11 VAL HG1 H 0.967 0.013 2
111 11 11 VAL HG2 H 1.038 0.015 2
112 11 11 VAL C C 178.845 0.001 1
113 11 11 VAL CA C 66.988 0.117 1
114 11 11 VAL CB C 31.654 0.070 1
115 11 11 VAL CG1 C 21.750 0.098 1
116 11 11 VAL CG2 C 24.432 0.114 1
117 11 11 VAL N N 118.662 0.023 1
118 12 12 LYS H H 8.276 0.003 1
119 12 12 LYS HA H 4.226 0.014 1
120 12 12 LYS HB2 H 1.971 0.010 2
121 12 12 LYS HB3 H 1.971 0.010 2
122 12 12 LYS HG2 H 1.510 0.003 2
123 12 12 LYS HG3 H 1.630 0.007 2
124 12 12 LYS HD2 H 1.724 0.008 2
125 12 12 LYS HD3 H 1.724 0.008 2
126 12 12 LYS HE2 H 2.978 0.000 2
127 12 12 LYS HE3 H 2.978 0.000 2
128 12 12 LYS C C 179.098 0.002 1
129 12 12 LYS CA C 59.483 0.094 1
130 12 12 LYS CB C 32.206 0.091 1
131 12 12 LYS CG C 25.210 0.105 1
132 12 12 LYS CD C 29.113 0.021 1
133 12 12 LYS CE C 42.178 0.000 1
134 12 12 LYS N N 123.188 0.021 1
135 13 13 ALA H H 7.829 0.001 1
136 13 13 ALA HA H 4.258 0.005 1
137 13 13 ALA HB H 1.566 0.013 1
138 13 13 ALA C C 180.169 0.001 1
139 13 13 ALA CA C 54.636 0.026 1
140 13 13 ALA CB C 18.107 0.044 1
141 13 13 ALA N N 121.169 0.022 1
142 14 14 LEU H H 7.781 0.001 1
143 14 14 LEU HA H 4.156 0.018 1
144 14 14 LEU HB2 H 1.503 0.014 2
145 14 14 LEU HB3 H 2.048 0.016 2
146 14 14 LEU HG H 1.987 0.016 1
147 14 14 LEU HD1 H 0.934 0.008 2
148 14 14 LEU HD2 H 0.905 0.006 2
149 14 14 LEU C C 177.614 0.001 1
150 14 14 LEU CA C 56.605 0.070 1
151 14 14 LEU CB C 42.795 0.075 1
152 14 14 LEU CG C 26.663 0.118 1
153 14 14 LEU CD1 C 25.403 0.103 1
154 14 14 LEU CD2 C 23.809 0.110 1
155 14 14 LEU N N 118.104 0.041 1
156 15 15 GLU H H 7.873 0.004 1
157 15 15 GLU HA H 3.367 0.019 1
158 15 15 GLU HB2 H 2.350 0.017 2
159 15 15 GLU HB3 H 2.350 0.017 2
160 15 15 GLU HG2 H 2.184 0.016 2
161 15 15 GLU HG3 H 2.184 0.016 2
162 15 15 GLU C C 178.243 0.001 1
163 15 15 GLU CA C 60.586 0.081 1
164 15 15 GLU CB C 29.829 0.069 1
165 15 15 GLU CG C 36.406 0.078 1
166 15 15 GLU N N 120.632 0.053 1
167 16 16 GLU H H 7.926 0.001 1
168 16 16 GLU HA H 3.959 0.008 1
169 16 16 GLU HB2 H 2.088 0.021 2
170 16 16 GLU HB3 H 2.088 0.021 2
171 16 16 GLU HG2 H 2.319 0.008 2
172 16 16 GLU HG3 H 2.373 0.022 2
173 16 16 GLU C C 179.006 0.003 1
174 16 16 GLU CA C 59.092 0.060 1
175 16 16 GLU CB C 29.353 0.041 1
176 16 16 GLU CG C 36.039 0.020 1
177 16 16 GLU N N 115.775 0.016 1
178 17 17 LYS H H 7.518 0.002 1
179 17 17 LYS HA H 4.094 0.005 1
180 17 17 LYS HB2 H 1.843 0.029 2
181 17 17 LYS HB3 H 1.943 0.015 2
182 17 17 LYS HG2 H 1.451 0.000 2
183 17 17 LYS HG3 H 1.508 0.010 2
184 17 17 LYS HD2 H 1.681 0.018 2
185 17 17 LYS HD3 H 1.681 0.018 2
186 17 17 LYS HE2 H 2.951 0.000 2
187 17 17 LYS HE3 H 2.951 0.000 2
188 17 17 LYS C C 178.853 0.001 1
189 17 17 LYS CA C 58.471 0.016 1
190 17 17 LYS CB C 32.362 0.067 1
191 17 17 LYS CG C 25.264 0.092 1
192 17 17 LYS CD C 28.952 0.052 1
193 17 17 LYS CE C 42.275 0.000 1
194 17 17 LYS N N 118.801 0.018 1
195 18 18 VAL H H 8.048 0.003 1
196 18 18 VAL HA H 3.512 0.019 1
197 18 18 VAL HB H 1.779 0.019 1
198 18 18 VAL HG1 H 0.781 0.015 2
199 18 18 VAL HG2 H 0.600 0.011 2
200 18 18 VAL C C 178.362 0.003 1
201 18 18 VAL CA C 66.019 0.093 1
202 18 18 VAL CB C 31.649 0.074 1
203 18 18 VAL CG1 C 21.806 0.089 1
204 18 18 VAL CG2 C 22.629 0.112 1
205 18 18 VAL N N 118.034 0.013 1
206 19 19 LYS H H 8.008 0.002 1
207 19 19 LYS HA H 4.010 0.018 1
208 19 19 LYS HB2 H 1.862 0.002 2
209 19 19 LYS HB3 H 1.862 0.002 2
210 19 19 LYS HG2 H 1.463 0.000 2
211 19 19 LYS HG3 H 1.595 0.002 2
212 19 19 LYS HD2 H 1.685 0.021 2
213 19 19 LYS HD3 H 1.685 0.021 2
214 19 19 LYS HE2 H 2.958 0.001 2
215 19 19 LYS HE3 H 2.958 0.001 2
216 19 19 LYS C C 177.706 0.002 1
217 19 19 LYS CA C 58.985 0.037 1
218 19 19 LYS CB C 32.424 0.005 1
219 19 19 LYS CG C 25.508 0.009 1
220 19 19 LYS CD C 29.439 0.009 1
221 19 19 LYS CE C 42.031 0.010 1
222 19 19 LYS N N 118.427 0.022 1
223 20 20 ALA H H 7.259 0.002 1
224 20 20 ALA HA H 4.316 0.005 1
225 20 20 ALA HB H 1.486 0.015 1
226 20 20 ALA C C 178.269 0.002 1
227 20 20 ALA CA C 52.631 0.105 1
228 20 20 ALA CB C 19.133 0.064 1
229 20 20 ALA N N 119.177 0.014 1
230 21 21 LEU H H 7.373 0.002 1
231 21 21 LEU HA H 4.261 0.016 1
232 21 21 LEU HB2 H 1.530 0.022 2
233 21 21 LEU HB3 H 1.896 0.016 2
234 21 21 LEU HG H 2.122 0.011 1
235 21 21 LEU HD1 H 0.914 0.014 2
236 21 21 LEU HD2 H 0.899 0.012 2
237 21 21 LEU C C 177.732 0.003 1
238 21 21 LEU CA C 55.657 0.087 1
239 21 21 LEU CB C 43.133 0.090 1
240 21 21 LEU CG C 26.175 0.060 1
241 21 21 LEU CD1 C 26.383 0.136 1
242 21 21 LEU CD2 C 22.802 0.091 1
243 21 21 LEU N N 118.596 0.011 1
244 22 22 GLY H H 8.144 0.003 1
245 22 22 GLY HA2 H 3.923 0.011 2
246 22 22 GLY HA3 H 4.149 0.024 2
247 22 22 GLY C C 173.362 0.001 1
248 22 22 GLY CA C 45.197 0.034 1
249 22 22 GLY N N 107.926 0.052 1
250 23 23 GLY H H 8.157 0.001 1
251 23 23 GLY HA2 H 4.038 0.023 2
252 23 23 GLY HA3 H 4.120 0.012 2
253 23 23 GLY C C 174.110 0.001 1
254 23 23 GLY CA C 44.684 0.098 1
255 23 23 GLY N N 108.242 0.020 1
256 24 24 GLY H H 8.466 0.001 1
257 24 24 GLY HA2 H 4.009 0.008 2
258 24 24 GLY HA3 H 4.286 0.006 2
259 24 24 GLY C C 175.172 0.003 1
260 24 24 GLY CA C 44.439 0.066 1
261 24 24 GLY N N 106.969 2.657 1
262 25 25 GLY H H 8.618 0.001 1
263 25 25 GLY HA2 H 3.856 0.009 2
264 25 25 GLY HA3 H 4.024 0.006 2
265 25 25 GLY C C 176.321 0.001 1
266 25 25 GLY CA C 47.099 0.047 1
267 25 25 GLY N N 108.946 0.007 1
268 26 26 ARG H H 8.789 0.002 1
269 26 26 ARG HA H 4.279 0.005 1
270 26 26 ARG HB2 H 1.935 0.012 2
271 26 26 ARG HB3 H 1.935 0.012 2
272 26 26 ARG HG2 H 1.725 0.017 2
273 26 26 ARG HG3 H 1.725 0.017 2
274 26 26 ARG HD2 H 3.204 0.000 2
275 26 26 ARG HD3 H 3.323 0.014 2
276 26 26 ARG C C 178.076 0.002 1
277 26 26 ARG CA C 57.915 0.022 1
278 26 26 ARG CB C 29.910 0.079 1
279 26 26 ARG CG C 27.042 0.076 1
280 26 26 ARG CD C 43.291 0.092 1
281 26 26 ARG N N 123.559 0.017 1
282 27 27 ILE H H 7.762 0.002 1
283 27 27 ILE HA H 3.786 0.018 1
284 27 27 ILE HB H 1.989 0.013 1
285 27 27 ILE HG12 H 1.341 0.015 2
286 27 27 ILE HG13 H 1.545 0.017 2
287 27 27 ILE HG2 H 0.896 0.013 1
288 27 27 ILE HD1 H 0.890 0.015 1
289 27 27 ILE C C 177.639 0.002 1
290 27 27 ILE CA C 63.624 0.072 1
291 27 27 ILE CB C 36.955 0.151 1
292 27 27 ILE CG1 C 29.289 0.100 1
293 27 27 ILE CG2 C 19.148 0.071 1
294 27 27 ILE CD1 C 12.758 0.094 1
295 27 27 ILE N N 118.726 0.070 1
296 28 28 GLU H H 7.867 0.003 1
297 28 28 GLU HA H 4.013 0.006 1
298 28 28 GLU HB2 H 2.113 0.003 2
299 28 28 GLU HB3 H 2.113 0.003 2
300 28 28 GLU HG2 H 2.317 0.006 2
301 28 28 GLU HG3 H 2.423 0.004 2
302 28 28 GLU C C 179.447 0.001 1
303 28 28 GLU CA C 59.583 0.009 1
304 28 28 GLU CB C 29.060 0.076 1
305 28 28 GLU CG C 36.161 0.035 1
306 28 28 GLU N N 119.843 0.032 1
307 29 29 GLU H H 7.755 0.001 1
308 29 29 GLU HA H 4.087 0.011 1
309 29 29 GLU HB2 H 2.133 0.006 2
310 29 29 GLU HB3 H 2.174 0.017 2
311 29 29 GLU HG2 H 2.287 0.012 2
312 29 29 GLU HG3 H 2.393 0.008 2
313 29 29 GLU C C 179.310 0.078 1
314 29 29 GLU CA C 59.280 0.033 1
315 29 29 GLU CB C 29.336 0.074 1
316 29 29 GLU CG C 36.149 0.023 1
317 29 29 GLU N N 118.447 0.034 1
318 30 30 LEU H H 7.785 0.004 1
319 30 30 LEU HA H 4.096 0.015 1
320 30 30 LEU HB2 H 1.478 0.015 2
321 30 30 LEU HB3 H 1.980 0.014 2
322 30 30 LEU HG H 1.842 0.009 1
323 30 30 LEU HD1 H 0.877 0.016 2
324 30 30 LEU HD2 H 0.841 0.014 2
325 30 30 LEU C C 178.928 0.002 1
326 30 30 LEU CA C 58.105 0.092 1
327 30 30 LEU CB C 41.680 0.104 1
328 30 30 LEU CG C 27.006 0.066 1
329 30 30 LEU CD1 C 26.096 0.096 1
330 30 30 LEU CD2 C 23.557 0.090 1
331 30 30 LEU N N 121.135 0.026 1
332 31 31 LYS H H 8.413 0.001 1
333 31 31 LYS HA H 3.870 0.015 1
334 31 31 LYS HB2 H 1.908 0.014 2
335 31 31 LYS HB3 H 2.003 0.018 2
336 31 31 LYS HG2 H 1.323 0.011 2
337 31 31 LYS HG3 H 1.677 0.016 2
338 31 31 LYS HD2 H 1.707 0.013 2
339 31 31 LYS HD3 H 1.707 0.013 2
340 31 31 LYS HE2 H 2.934 0.032 2
341 31 31 LYS HE3 H 2.934 0.032 2
342 31 31 LYS C C 179.104 0.003 1
343 31 31 LYS CA C 60.716 0.090 1
344 31 31 LYS CB C 32.256 0.065 1
345 31 31 LYS CG C 26.288 0.037 1
346 31 31 LYS CD C 29.723 0.091 1
347 31 31 LYS CE C 42.192 0.034 1
348 31 31 LYS N N 119.130 0.020 1
349 32 32 LYS H H 7.826 0.001 1
350 32 32 LYS HA H 4.102 0.008 1
351 32 32 LYS HB2 H 1.964 0.007 2
352 32 32 LYS HB3 H 1.964 0.007 2
353 32 32 LYS HG2 H 1.486 0.007 2
354 32 32 LYS HG3 H 1.644 0.004 2
355 32 32 LYS HD2 H 1.718 0.012 2
356 32 32 LYS HD3 H 1.718 0.012 2
357 32 32 LYS HE2 H 2.985 0.006 2
358 32 32 LYS HE3 H 2.985 0.006 2
359 32 32 LYS C C 179.420 0.003 1
360 32 32 LYS CA C 59.457 0.071 1
361 32 32 LYS CB C 32.266 0.066 1
362 32 32 LYS CG C 25.294 0.081 1
363 32 32 LYS CD C 29.368 0.055 1
364 32 32 LYS CE C 42.167 0.052 1
365 32 32 LYS N N 119.200 0.015 1
366 33 33 LYS H H 8.003 0.002 1
367 33 33 LYS HA H 4.163 0.004 1
368 33 33 LYS HB2 H 2.004 0.000 2
369 33 33 LYS HB3 H 2.046 0.017 2
370 33 33 LYS HG2 H 1.615 0.003 2
371 33 33 LYS HG3 H 1.615 0.003 2
372 33 33 LYS HD2 H 1.736 0.010 2
373 33 33 LYS HD3 H 1.736 0.010 2
374 33 33 LYS HE2 H 2.947 0.029 2
375 33 33 LYS HE3 H 2.947 0.029 2
376 33 33 LYS C C 179.174 0.003 1
377 33 33 LYS CA C 58.748 0.015 1
378 33 33 LYS CB C 31.739 0.024 1
379 33 33 LYS CG C 25.171 0.013 1
380 33 33 LYS CD C 28.761 0.106 1
381 33 33 LYS CE C 41.954 0.055 1
382 33 33 LYS N N 120.322 0.018 1
383 34 34 TYR H H 8.614 0.001 1
384 34 34 TYR HA H 4.056 0.017 1
385 34 34 TYR HB2 H 3.082 0.021 2
386 34 34 TYR HB3 H 3.292 0.020 2
387 34 34 TYR HD1 H 6.996 0.004 3
388 34 34 TYR HD2 H 6.996 0.004 3
389 34 34 TYR HE1 H 6.840 0.004 3
390 34 34 TYR HE2 H 6.840 0.004 3
391 34 34 TYR C C 176.356 0.002 1
392 34 34 TYR CA C 61.055 4.094 1
393 34 34 TYR CB C 38.027 0.068 1
394 34 34 TYR CD1 C 132.698 0.007 3
395 34 34 TYR CD2 C 132.698 0.007 3
396 34 34 TYR CE1 C 117.938 0.022 3
397 34 34 TYR CE2 C 117.938 0.022 3
398 34 34 TYR N N 120.223 0.026 1
399 35 35 GLU H H 8.103 0.002 1
400 35 35 GLU HA H 3.725 0.011 1
401 35 35 GLU HB2 H 2.125 0.001 2
402 35 35 GLU HB3 H 2.172 0.010 2
403 35 35 GLU HG2 H 2.467 0.008 2
404 35 35 GLU HG3 H 2.507 0.007 2
405 35 35 GLU C C 179.787 0.004 1
406 35 35 GLU CA C 59.439 0.070 1
407 35 35 GLU CB C 29.128 0.087 1
408 35 35 GLU CG C 35.991 0.032 1
409 35 35 GLU N N 118.813 0.020 1
410 36 36 GLU H H 8.028 0.003 1
411 36 36 GLU HA H 4.014 0.001 1
412 36 36 GLU HB2 H 2.177 0.007 2
413 36 36 GLU HB3 H 2.177 0.007 2
414 36 36 GLU HG2 H 2.464 0.009 2
415 36 36 GLU HG3 H 2.464 0.009 2
416 36 36 GLU C C 179.295 0.002 1
417 36 36 GLU CA C 59.263 0.042 1
418 36 36 GLU CB C 29.569 0.047 1
419 36 36 GLU CG C 36.313 0.100 1
420 36 36 GLU N N 119.670 0.022 1
421 37 37 LEU H H 8.176 0.001 1
422 37 37 LEU HA H 4.019 0.016 1
423 37 37 LEU HB2 H 1.448 0.017 2
424 37 37 LEU HB3 H 1.833 0.013 2
425 37 37 LEU HG H 1.794 0.018 1
426 37 37 LEU HD1 H 0.887 0.009 2
427 37 37 LEU HD2 H 0.900 0.008 2
428 37 37 LEU C C 178.277 0.002 1
429 37 37 LEU CA C 57.840 0.069 1
430 37 37 LEU CB C 41.629 0.085 1
431 37 37 LEU CG C 27.014 0.129 1
432 37 37 LEU CD1 C 25.348 0.133 1
433 37 37 LEU CD2 C 24.803 0.171 1
434 37 37 LEU N N 121.416 0.011 1
435 38 38 LYS H H 8.260 0.001 1
436 38 38 LYS HA H 3.660 0.015 1
437 38 38 LYS HB2 H 1.478 0.013 2
438 38 38 LYS HB3 H 1.688 0.011 2
439 38 38 LYS HG2 H 1.181 0.010 2
440 38 38 LYS HG3 H 1.231 0.009 2
441 38 38 LYS HE2 H 2.853 0.013 2
442 38 38 LYS HE3 H 2.853 0.013 2
443 38 38 LYS C C 178.923 0.002 1
444 38 38 LYS CA C 60.400 0.088 1
445 38 38 LYS CB C 32.062 0.042 1
446 38 38 LYS CG C 24.995 0.026 1
447 38 38 LYS CD C 29.578 0.000 1
448 38 38 LYS CE C 41.817 0.023 1
449 38 38 LYS N N 118.998 0.022 1
450 39 39 LYS H H 7.380 0.001 1
451 39 39 LYS HA H 4.080 0.009 1
452 39 39 LYS HB2 H 1.900 0.005 2
453 39 39 LYS HB3 H 1.900 0.005 2
454 39 39 LYS HG2 H 1.424 0.004 2
455 39 39 LYS HG3 H 1.522 0.011 2
456 39 39 LYS HD2 H 1.692 0.005 2
457 39 39 LYS HD3 H 1.692 0.005 2
458 39 39 LYS HE2 H 2.981 0.000 2
459 39 39 LYS HE3 H 2.981 0.000 2
460 39 39 LYS C C 178.687 0.002 1
461 39 39 LYS CA C 58.936 0.014 1
462 39 39 LYS CB C 32.149 0.002 1
463 39 39 LYS CG C 24.892 0.034 1
464 39 39 LYS CD C 29.028 0.043 1
465 39 39 LYS CE C 42.118 0.000 1
466 39 39 LYS N N 118.070 0.009 1
467 40 40 LYS H H 7.919 0.001 1
468 40 40 LYS HA H 4.059 0.008 1
469 40 40 LYS HB2 H 1.883 0.066 2
470 40 40 LYS HB3 H 2.018 0.022 2
471 40 40 LYS HG2 H 1.498 0.006 2
472 40 40 LYS HG3 H 1.613 0.012 2
473 40 40 LYS HD2 H 1.648 0.002 2
474 40 40 LYS HD3 H 1.648 0.002 2
475 40 40 LYS HE2 H 2.920 0.009 2
476 40 40 LYS HE3 H 2.920 0.009 2
477 40 40 LYS C C 179.758 0.002 1
478 40 40 LYS CA C 59.062 0.091 1
479 40 40 LYS CB C 32.388 0.056 1
480 40 40 LYS CG C 25.502 0.059 1
481 40 40 LYS CD C 29.430 0.001 1
482 40 40 LYS CE C 42.056 0.023 1
483 40 40 LYS N N 118.894 0.029 1
484 41 41 ILE H H 8.199 0.001 1
485 41 41 ILE HA H 3.697 0.022 1
486 41 41 ILE HB H 1.959 0.013 1
487 41 41 ILE HG12 H 1.061 0.016 2
488 41 41 ILE HG13 H 1.735 0.017 2
489 41 41 ILE HG2 H 0.910 0.015 1
490 41 41 ILE HD1 H 0.743 0.013 1
491 41 41 ILE C C 178.211 0.001 1
492 41 41 ILE CA C 64.714 0.095 1
493 41 41 ILE CB C 37.839 0.088 1
494 41 41 ILE CG1 C 30.428 0.073 1
495 41 41 ILE CG2 C 17.920 0.093 1
496 41 41 ILE CD1 C 14.557 0.063 1
497 41 41 ILE N N 118.270 0.009 1
498 42 42 GLU H H 7.738 0.002 1
499 42 42 GLU HA H 4.091 0.010 1
500 42 42 GLU HB2 H 2.162 0.006 2
501 42 42 GLU HB3 H 2.211 0.011 2
502 42 42 GLU HG2 H 2.329 0.011 2
503 42 42 GLU HG3 H 2.502 0.007 2
504 42 42 GLU C C 178.736 0.001 1
505 42 42 GLU CA C 58.880 0.100 1
506 42 42 GLU CB C 29.391 0.011 1
507 42 42 GLU CG C 36.168 0.015 1
508 42 42 GLU N N 120.117 0.019 1
509 43 43 GLU H H 7.698 0.001 1
510 43 43 GLU HA H 4.299 0.010 1
511 43 43 GLU HB2 H 2.043 0.006 2
512 43 43 GLU HB3 H 2.187 0.002 2
513 43 43 GLU HG2 H 2.300 0.015 2
514 43 43 GLU HG3 H 2.480 0.017 2
515 43 43 GLU C C 177.658 0.001 1
516 43 43 GLU CA C 56.793 0.082 1
517 43 43 GLU CB C 29.933 0.082 1
518 43 43 GLU CG C 36.186 0.024 1
519 43 43 GLU N N 117.194 0.006 1
520 44 44 LEU H H 7.593 0.001 1
521 44 44 LEU HA H 4.239 0.016 1
522 44 44 LEU HB2 H 1.593 0.013 2
523 44 44 LEU HB3 H 1.955 0.013 2
524 44 44 LEU HG H 2.024 0.011 1
525 44 44 LEU HD1 H 0.839 0.010 2
526 44 44 LEU HD2 H 0.924 0.013 2
527 44 44 LEU C C 178.682 0.002 1
528 44 44 LEU CA C 56.496 0.078 1
529 44 44 LEU CB C 42.647 0.092 1
530 44 44 LEU CG C 26.454 0.041 1
531 44 44 LEU CD1 C 23.863 0.096 1
532 44 44 LEU CD2 C 26.070 0.078 1
533 44 44 LEU N N 120.812 0.013 1
534 45 45 GLY H H 8.234 0.003 1
535 45 45 GLY HA2 H 3.927 0.010 2
536 45 45 GLY HA3 H 4.030 0.008 2
537 45 45 GLY C C 174.957 0.001 1
538 45 45 GLY CA C 46.086 0.072 1
539 45 45 GLY N N 108.681 0.013 1
540 46 46 GLY H H 8.182 0.001 1
541 46 46 GLY HA2 H 3.922 0.010 2
542 46 46 GLY HA3 H 4.166 0.010 2
543 46 46 GLY C C 174.777 0.001 1
544 46 46 GLY CA C 45.364 0.100 1
545 46 46 GLY N N 108.057 0.019 1
546 47 47 GLY H H 8.087 0.001 1
547 47 47 GLY HA2 H 3.997 0.010 2
548 47 47 GLY HA3 H 4.173 0.013 2
549 47 47 GLY C C 174.572 0.003 1
550 47 47 GLY CA C 45.155 0.047 1
551 47 47 GLY N N 108.494 0.014 1
552 48 48 GLY H H 8.323 0.001 1
553 48 48 GLY HA2 H 4.000 0.010 2
554 48 48 GLY HA3 H 4.034 0.008 2
555 48 48 GLY C C 174.495 0.014 1
556 48 48 GLY CA C 45.454 0.005 1
557 48 48 GLY N N 108.285 0.017 1
558 49 49 GLU H H 8.483 0.002 1
559 49 49 GLU HA H 4.417 0.009 1
560 49 49 GLU HB2 H 2.023 0.006 2
561 49 49 GLU HB3 H 2.138 0.008 2
562 49 49 GLU HG2 H 2.309 0.007 2
563 49 49 GLU HG3 H 2.346 0.019 2
564 49 49 GLU C C 177.226 0.003 1
565 49 49 GLU CA C 56.571 0.025 1
566 49 49 GLU CB C 29.666 0.084 1
567 49 49 GLU CG C 36.473 0.029 1
568 49 49 GLU N N 121.070 0.017 1
569 50 50 VAL H H 8.068 0.002 1
570 50 50 VAL HA H 3.781 0.013 1
571 50 50 VAL HB H 2.137 0.009 1
572 50 50 VAL HG1 H 0.913 0.015 2
573 50 50 VAL HG2 H 0.981 0.009 2
574 50 50 VAL C C 176.860 0.002 1
575 50 50 VAL CA C 65.080 0.066 1
576 50 50 VAL CB C 32.253 0.050 1
577 50 50 VAL CG1 C 21.152 0.066 1
578 50 50 VAL CG2 C 21.962 0.103 1
579 50 50 VAL N N 121.794 0.017 1
580 51 51 LYS H H 8.253 0.002 1
581 51 51 LYS HA H 4.207 0.024 1
582 51 51 LYS HB2 H 1.890 0.003 2
583 51 51 LYS HB3 H 1.890 0.003 2
584 51 51 LYS HG2 H 1.488 0.001 2
585 51 51 LYS HG3 H 1.488 0.001 2
586 51 51 LYS HD2 H 1.740 0.006 2
587 51 51 LYS HD3 H 1.740 0.006 2
588 51 51 LYS HE2 H 3.009 0.000 2
589 51 51 LYS HE3 H 3.009 0.000 2
590 51 51 LYS C C 178.667 0.002 1
591 51 51 LYS CA C 59.335 0.100 1
592 51 51 LYS CB C 32.258 0.005 1
593 51 51 LYS CG C 24.894 0.009 1
594 51 51 LYS CD C 28.975 0.141 1
595 51 51 LYS CE C 42.153 0.000 1
596 51 51 LYS N N 120.593 0.021 1
597 52 52 LYS H H 7.629 0.002 1
598 52 52 LYS HA H 4.168 0.005 1
599 52 52 LYS HB2 H 1.927 0.006 2
600 52 52 LYS HB3 H 1.927 0.006 2
601 52 52 LYS HG2 H 1.445 0.000 2
602 52 52 LYS HG3 H 1.525 0.018 2
603 52 52 LYS HD2 H 1.714 0.003 2
604 52 52 LYS HD3 H 1.714 0.003 2
605 52 52 LYS HE2 H 2.990 0.000 2
606 52 52 LYS HE3 H 2.990 0.000 2
607 52 52 LYS C C 179.248 0.003 1
608 52 52 LYS CA C 59.014 0.043 1
609 52 52 LYS CB C 32.180 0.009 1
610 52 52 LYS CG C 25.095 0.049 1
611 52 52 LYS CD C 29.048 0.029 1
612 52 52 LYS CE C 42.097 0.000 1
613 52 52 LYS N N 117.572 0.027 1
614 53 53 VAL H H 7.638 0.002 1
615 53 53 VAL HA H 3.792 0.012 1
616 53 53 VAL HB H 2.106 0.013 1
617 53 53 VAL HG1 H 0.942 0.017 2
618 53 53 VAL HG2 H 1.021 0.004 2
619 53 53 VAL C C 177.987 0.002 1
620 53 53 VAL CA C 66.031 0.084 1
621 53 53 VAL CB C 31.371 0.070 1
622 53 53 VAL CG1 C 22.803 0.117 1
623 53 53 VAL CG2 C 23.387 0.020 1
624 53 53 VAL N N 119.059 0.030 1
625 54 54 GLU H H 8.603 0.001 1
626 54 54 GLU HA H 3.844 0.014 1
627 54 54 GLU HB2 H 2.076 0.006 2
628 54 54 GLU HB3 H 2.365 0.009 2
629 54 54 GLU HG2 H 2.218 0.014 2
630 54 54 GLU HG3 H 2.441 0.011 2
631 54 54 GLU C C 179.624 0.002 1
632 54 54 GLU CA C 60.241 0.112 1
633 54 54 GLU CB C 29.818 0.093 1
634 54 54 GLU CG C 37.204 0.066 1
635 54 54 GLU N N 120.388 0.029 1
636 55 55 GLU H H 7.904 0.001 1
637 55 55 GLU HA H 4.089 0.005 1
638 55 55 GLU HG2 H 2.331 0.004 2
639 55 55 GLU HG3 H 2.491 0.007 2
640 55 55 GLU C C 179.158 0.003 1
641 55 55 GLU CA C 59.334 0.006 1
642 55 55 GLU CB C 29.337 0.100 1
643 55 55 GLU CG C 36.296 0.035 1
644 55 55 GLU N N 118.533 0.009 1
645 56 56 GLU H H 7.902 0.031 1
646 56 56 GLU HA H 4.100 0.007 1
647 56 56 GLU HB2 H 2.148 0.006 2
648 56 56 GLU HB3 H 2.273 0.011 2
649 56 56 GLU HG2 H 2.333 0.015 2
650 56 56 GLU HG3 H 2.522 0.014 2
651 56 56 GLU C C 179.867 0.003 1
652 56 56 GLU CA C 59.663 0.058 1
653 56 56 GLU CB C 30.050 0.012 1
654 56 56 GLU CG C 36.613 0.038 1
655 56 56 GLU N N 120.258 0.033 1
656 57 57 VAL H H 8.613 0.001 1
657 57 57 VAL HA H 3.568 0.017 1
658 57 57 VAL HB H 2.237 0.013 1
659 57 57 VAL HG1 H 0.904 0.006 2
660 57 57 VAL HG2 H 1.047 0.013 2
661 57 57 VAL C C 176.994 0.002 1
662 57 57 VAL CA C 66.896 0.081 1
663 57 57 VAL CB C 31.527 0.034 1
664 57 57 VAL CG1 C 21.844 0.091 1
665 57 57 VAL CG2 C 24.882 0.120 1
666 57 57 VAL N N 121.168 0.026 1
667 58 58 LYS H H 7.810 0.003 1
668 58 58 LYS HA H 4.202 0.004 1
669 58 58 LYS HB2 H 1.958 0.008 2
670 58 58 LYS HB3 H 1.958 0.008 2
671 58 58 LYS HG2 H 1.449 0.001 2
672 58 58 LYS HG3 H 1.610 0.003 2
673 58 58 LYS HD2 H 1.723 0.003 2
674 58 58 LYS HD3 H 1.723 0.003 2
675 58 58 LYS HE2 H 2.967 0.002 2
676 58 58 LYS HE3 H 2.967 0.002 2
677 58 58 LYS C C 179.131 0.005 1
678 58 58 LYS CA C 59.587 0.010 1
679 58 58 LYS CB C 32.291 0.087 1
680 58 58 LYS CG C 25.109 0.022 1
681 58 58 LYS CD C 29.471 0.035 1
682 58 58 LYS CE C 42.107 0.007 1
683 58 58 LYS N N 120.234 0.025 1
684 59 59 LYS H H 7.876 0.001 1
685 59 59 LYS HA H 4.093 0.002 1
686 59 59 LYS HB2 H 1.948 0.004 2
687 59 59 LYS HB3 H 1.948 0.004 2
688 59 59 LYS HG2 H 1.490 0.006 2
689 59 59 LYS HG3 H 1.647 0.001 2
690 59 59 LYS HD2 H 1.717 0.004 2
691 59 59 LYS HD3 H 1.717 0.004 2
692 59 59 LYS HE2 H 2.981 0.000 2
693 59 59 LYS HE3 H 2.981 0.000 2
694 59 59 LYS C C 179.281 0.003 1
695 59 59 LYS CA C 59.428 0.039 1
696 59 59 LYS CB C 32.379 0.013 1
697 59 59 LYS CG C 25.269 0.047 1
698 59 59 LYS CD C 29.227 0.043 1
699 59 59 LYS CE C 42.146 0.000 1
700 59 59 LYS N N 118.301 0.024 1
701 60 60 LEU H H 7.893 0.001 1
702 60 60 LEU HA H 4.234 0.016 1
703 60 60 LEU HB2 H 1.712 0.012 2
704 60 60 LEU HB3 H 1.922 0.013 2
705 60 60 LEU HG H 1.751 0.019 1
706 60 60 LEU HD1 H 1.053 0.014 2
707 60 60 LEU HD2 H 1.014 0.015 2
708 60 60 LEU C C 178.636 0.002 1
709 60 60 LEU CA C 58.157 0.075 1
710 60 60 LEU CB C 41.634 0.090 1
711 60 60 LEU CG C 27.392 0.102 1
712 60 60 LEU CD1 C 24.768 0.080 1
713 60 60 LEU CD2 C 26.411 0.104 1
714 60 60 LEU N N 121.224 0.031 1
715 61 61 GLU H H 8.644 0.001 1
716 61 61 GLU HA H 3.799 0.018 1
717 61 61 GLU HB2 H 2.134 0.007 2
718 61 61 GLU HB3 H 2.305 0.002 2
719 61 61 GLU HG2 H 2.154 0.019 2
720 61 61 GLU HG3 H 2.442 0.020 2
721 61 61 GLU C C 179.094 0.003 1
722 61 61 GLU CA C 60.272 0.073 1
723 61 61 GLU CB C 30.003 0.160 1
724 61 61 GLU CG C 37.131 0.211 1
725 61 61 GLU N N 118.660 0.017 1
726 62 62 GLU H H 7.995 0.001 1
727 62 62 GLU HA H 3.996 0.003 1
728 62 62 GLU HB2 H 2.112 0.003 2
729 62 62 GLU HB3 H 2.197 0.015 2
730 62 62 GLU HG2 H 2.372 0.034 2
731 62 62 GLU HG3 H 2.461 0.000 2
732 62 62 GLU C C 178.940 0.001 1
733 62 62 GLU CA C 59.168 0.046 1
734 62 62 GLU CB C 29.547 0.071 1
735 62 62 GLU CG C 36.337 0.002 1
736 62 62 GLU N N 117.555 0.032 1
737 63 63 GLU H H 7.983 0.001 1
738 63 63 GLU HA H 4.029 0.005 1
739 63 63 GLU HB2 H 2.097 0.020 2
740 63 63 GLU HB3 H 2.236 0.011 2
741 63 63 GLU HG2 H 2.326 0.001 2
742 63 63 GLU HG3 H 2.425 0.013 2
743 63 63 GLU C C 179.890 0.004 1
744 63 63 GLU CA C 59.341 0.022 1
745 63 63 GLU CB C 29.667 0.056 1
746 63 63 GLU CG C 36.210 0.018 1
747 63 63 GLU N N 119.097 0.033 1
748 64 64 ILE H H 8.261 0.002 1
749 64 64 ILE HA H 3.720 0.014 1
750 64 64 ILE HB H 1.950 0.010 1
751 64 64 ILE HG12 H 1.099 0.011 2
752 64 64 ILE HG13 H 1.771 0.008 2
753 64 64 ILE HG2 H 0.885 0.013 1
754 64 64 ILE HD1 H 0.746 0.007 1
755 64 64 ILE C C 177.858 0.003 1
756 64 64 ILE CA C 64.496 0.075 1
757 64 64 ILE CB C 37.981 0.039 1
758 64 64 ILE CG1 C 30.042 0.086 1
759 64 64 ILE CG2 C 17.635 0.065 1
760 64 64 ILE CD1 C 14.481 0.082 1
761 64 64 ILE N N 118.247 0.017 1
762 65 65 LYS H H 7.661 0.002 1
763 65 65 LYS HA H 4.098 0.006 1
764 65 65 LYS HB2 H 1.941 0.003 2
765 65 65 LYS HB3 H 1.941 0.003 2
766 65 65 LYS HG2 H 1.508 0.004 2
767 65 65 LYS HG3 H 1.667 0.006 2
768 65 65 LYS HD2 H 1.702 0.002 2
769 65 65 LYS HD3 H 1.702 0.002 2
770 65 65 LYS HE2 H 2.948 0.000 2
771 65 65 LYS HE3 H 2.948 0.000 2
772 65 65 LYS C C 177.244 0.003 1
773 65 65 LYS CA C 58.653 0.067 1
774 65 65 LYS CB C 32.705 0.013 1
775 65 65 LYS CG C 25.608 0.035 1
776 65 65 LYS CD C 29.515 0.065 1
777 65 65 LYS CE C 42.100 0.000 1
778 65 65 LYS N N 118.693 0.017 1
779 66 66 LYS H H 7.261 0.001 1
780 66 66 LYS HA H 4.338 0.005 1
781 66 66 LYS HB2 H 1.814 0.003 2
782 66 66 LYS HB3 H 1.983 0.087 2
783 66 66 LYS HG2 H 1.485 0.003 2
784 66 66 LYS HG3 H 1.599 0.063 2
785 66 66 LYS HD2 H 1.701 0.003 2
786 66 66 LYS HD3 H 1.701 0.003 2
787 66 66 LYS HE2 H 2.976 0.008 2
788 66 66 LYS HE3 H 2.976 0.008 2
789 66 66 LYS C C 176.011 0.003 1
790 66 66 LYS CA C 56.459 0.025 1
791 66 66 LYS CB C 33.131 0.053 1
792 66 66 LYS CG C 25.224 0.022 1
793 66 66 LYS CD C 29.291 0.060 1
794 66 66 LYS CE C 42.234 0.020 1
795 66 66 LYS N N 116.933 0.014 1
796 67 67 LEU H H 7.215 0.001 1
797 67 67 LEU HA H 4.118 0.015 1
798 67 67 LEU HB2 H 1.586 0.013 2
799 67 67 LEU HB3 H 1.771 0.014 2
800 67 67 LEU HG H 1.859 0.016 1
801 67 67 LEU HD1 H 0.919 0.009 2
802 67 67 LEU HD2 H 0.865 0.015 2
803 67 67 LEU C C 173.223 0.000 1
804 67 67 LEU CA C 57.001 0.064 1
805 67 67 LEU CB C 43.198 0.073 1
806 67 67 LEU CG C 26.962 0.115 1
807 67 67 LEU CD1 C 26.723 0.101 1
808 67 67 LEU CD2 C 23.101 0.127 1
809 67 67 LEU N N 126.422 0.014 1
stop_
save_