data_18081
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Solution structure of Thermus thermophilus apo-CuA
;
_BMRB_accession_number 18081
_BMRB_flat_file_name bmr18081.str
_Entry_type original
_Submission_date 2011-11-15
_Accession_date 2011-11-15
_Entry_origination author
_NMR_STAR_version 2.1.1
_Experimental_method NMR
_Details "Solution structure of the cupredoxin domain of subunit II from Thermus thermophilus' COX in its apo form"
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Zaballa Maria-Eugenia . .
2 Abriata Luciano . .
3 Donaire Antonio . .
4 Vila Alejandro . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 2
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 666
"13C chemical shifts" 477
"15N chemical shifts" 137
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2012-06-19 original author .
stop_
_Original_release_date 2012-06-19
save_
#############################
# Citation for this entry #
#############################
save_citation_1
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'Flexibility of the metal-binding region in apo-cupredoxins.'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 22645370
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Zaballa Maria-Eugenia . .
2 Abriata Luciano A. .
3 Donaire Antonio . .
4 Vila Alejandro J. .
stop_
_Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.'
_Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America'
_Journal_volume 109
_Journal_issue 24
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 9254
_Page_last 9259
_Year 2012
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name apoCuA_polypeptide
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
apoCuA_polypeptide $apoCuA_polypeptide
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_apoCuA_polypeptide
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common apoCuA_polypeptide
_Molecular_mass 13959.982
_Mol_thiol_state 'all free'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 126
_Mol_residue_sequence
;
MVIPAGKLERVDPTTVRQEG
PWADPAQAVVQTGPNQYTVY
VLAFAFGYQPNPIEVPQGAE
IVFKITSPDVIHGFHVEGTN
INVEVLPGEVSTVRYTFKRP
GEYRIICNQYCGLGHQNMFG
TIVVKE
;
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 1 MET 2 2 VAL 3 3 ILE 4 4 PRO 5 5 ALA
6 6 GLY 7 7 LYS 8 8 LEU 9 9 GLU 10 10 ARG
11 11 VAL 12 12 ASP 13 13 PRO 14 14 THR 15 15 THR
16 16 VAL 17 17 ARG 18 18 GLN 19 19 GLU 20 20 GLY
21 21 PRO 22 22 TRP 23 23 ALA 24 24 ASP 25 25 PRO
26 26 ALA 27 27 GLN 28 28 ALA 29 29 VAL 30 30 VAL
31 31 GLN 32 32 THR 33 33 GLY 34 34 PRO 35 35 ASN
36 36 GLN 37 37 TYR 38 38 THR 39 39 VAL 40 40 TYR
41 41 VAL 42 42 LEU 43 43 ALA 44 44 PHE 45 45 ALA
46 46 PHE 47 47 GLY 48 48 TYR 49 49 GLN 50 50 PRO
51 51 ASN 52 52 PRO 53 53 ILE 54 54 GLU 55 55 VAL
56 56 PRO 57 57 GLN 58 58 GLY 59 59 ALA 60 60 GLU
61 61 ILE 62 62 VAL 63 63 PHE 64 64 LYS 65 65 ILE
66 66 THR 67 67 SER 68 68 PRO 69 69 ASP 70 70 VAL
71 71 ILE 72 72 HIS 73 73 GLY 74 74 PHE 75 75 HIS
76 76 VAL 77 77 GLU 78 78 GLY 79 79 THR 80 80 ASN
81 81 ILE 82 82 ASN 83 83 VAL 84 84 GLU 85 85 VAL
86 86 LEU 87 87 PRO 88 88 GLY 89 89 GLU 90 90 VAL
91 91 SER 92 92 THR 93 93 VAL 94 94 ARG 95 95 TYR
96 96 THR 97 97 PHE 98 98 LYS 99 99 ARG 100 100 PRO
101 101 GLY 102 102 GLU 103 103 TYR 104 104 ARG 105 105 ILE
106 106 ILE 107 107 CYS 108 108 ASN 109 109 GLN 110 110 TYR
111 111 CYS 112 112 GLY 113 113 LEU 114 114 GLY 115 115 HIS
116 116 GLN 117 117 ASN 118 118 MET 119 119 PHE 120 120 GLY
121 121 THR 122 122 ILE 123 123 VAL 124 124 VAL 125 125 LYS
126 126 GLU
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-06-23
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 1EHK "Crystal Structure Of The Aberrant Ba3-Cytochrome-C Oxidase From Thermus Thermophilus" 99.21 168 100.00 100.00 1.07e-85
PDB 1XME "Structure Of Recombinant Cytochrome Ba3 Oxidase From Thermus Thermophilus" 99.21 168 100.00 100.00 1.07e-85
PDB 2CUA "The Cua Domain Of Cytochrome Ba3 From Thermus Thermophilus" 99.21 135 100.00 100.00 3.50e-85
PDB 2FWL "The Cytochrome C552CUA COMPLEX FROM THERMUS THERMOPHILUS" 99.21 136 100.00 100.00 3.20e-85
PDB 2LLN "Solution Structure Of Thermus Thermophilus Apo-Cua" 100.00 126 100.00 100.00 7.34e-86
PDB 2QPD "An Unexpected Outcome Of Surface-Engineering An Integral Membrane Protein: Improved Crystallization Of Cytochrome Ba3 Oxidase F" 99.21 168 100.00 100.00 1.07e-85
PDB 2QPE "An Unexpected Outcome Of Surface-Engineering An Integral Membrane Protein: Improved Crystallization Of Cytochrome Ba3 Oxidase F" 99.21 168 100.00 100.00 9.28e-86
PDB 3BVD "Structure Of Surface-Engineered Cytochrome Ba3 Oxidase From Thermus Thermophilus Under Xenon Pressure, 100psi 5min" 99.21 168 100.00 100.00 9.28e-86
PDB 3EH3 "Structure Of The Reduced Form Of Cytochrome Ba3 Oxidase From Thermus Thermophilus" 99.21 166 100.00 100.00 1.32e-85
PDB 3EH4 "Structure Of The Reduced Form Of Cytochrome Ba3 Oxidase From Thermus Thermophilus" 99.21 166 100.00 100.00 1.32e-85
PDB 3EH5 "Structure Of The Reduced Form Of Cytochrome Ba3 Oxidase From Thermus Thermophilus" 99.21 166 100.00 100.00 1.32e-85
PDB 3QJQ "The Structure Of And Photolytic Induced Changes Of Carbon Monoxide Binding To The Cytochrome Ba3-Oxidase From Thermus Thermophi" 99.21 168 100.00 100.00 1.07e-85
PDB 3QJR "The Structure Of And Photolytic Induced Changes Of Carbon Monoxide Binding To The Cytochrome Ba3-Oxidase From Thermus Thermophi" 99.21 168 100.00 100.00 1.07e-85
PDB 3QJS "The Structure Of And Photolytic Induced Changes Of Carbon Monoxide Binding To The Cytochrome Ba3-Oxidase From Thermus Thermophi" 99.21 168 100.00 100.00 9.28e-86
PDB 3QJT "The Structure Of And Photolytic Induced Changes Of Carbon Monoxide Binding To The Cytochrome Ba3-Oxidase From Thermus Thermophi" 99.21 168 100.00 100.00 9.28e-86
PDB 3QJU "The Structure Of And Photolytic Induced Changes Of Carbon Monoxide Binding To The Cytochrome Ba3-Oxidase From Thermus Thermophi" 99.21 168 100.00 100.00 1.07e-85
PDB 3QJV "The Structure Of And Photolytic Induced Changes Of Carbon Monoxide Binding To The Cytochrome Ba3-Oxidase From Thermus Thermophi" 99.21 168 100.00 100.00 1.07e-85
PDB 3S33 "Structure Of Thermus Thermophilus Cytochrome Ba3 Oxidase 10s After Xe Depressurization" 99.21 166 100.00 100.00 1.45e-85
PDB 3S38 "Structure Of Thermus Thermophilus Cytochrome Ba3 Oxidase 30s After Xe Depressurization" 99.21 166 100.00 100.00 1.45e-85
PDB 3S39 "Structure Of Thermus Thermophilus Cytochrome Ba3 Oxidase 60s After Xe Depressurization" 99.21 166 100.00 100.00 1.45e-85
PDB 3S3A "Structure Of Thermus Thermophilus Cytochrome Ba3 Oxidase 120s After Xe Depressurization" 99.21 166 100.00 100.00 1.45e-85
PDB 3S3B "Structure Of Thermus Thermophilus Cytochrome Ba3 Oxidase 240s After Xe Depressurization" 99.21 166 100.00 100.00 1.45e-85
PDB 3S3C "Structure Of Thermus Thermophilus Cytochrome Ba3 Oxidase 360s After Xe Depressurization" 99.21 166 100.00 100.00 1.45e-85
PDB 3S3D "Structure Of Thermus Thermophilus Cytochrome Ba3 Oxidase 480s After Xe Depressurization" 99.21 166 100.00 100.00 1.45e-85
PDB 3S8F "1.8 A Structure Of Ba3 Cytochrome C Oxidase From Thermus Thermophilus In Lipid Environment" 99.21 168 100.00 100.00 1.07e-85
PDB 3S8G "1.8 A Structure Of Ba3 Cytochrome C Oxidase Mutant (A120f) From Thermus Thermophilus In Lipid Environment" 99.21 168 100.00 100.00 1.07e-85
PDB 4FA7 "Structure Of Recombinant Cytochrome Ba3 Oxidase Mutant A204f From Thermus Thermophilus" 99.21 168 100.00 100.00 1.07e-85
PDB 4FAA "Structure Of Recombinant Cytochrome Ba3 Oxidase Mutant A120f+a204f From Thermus Thermophilus" 99.21 168 100.00 100.00 1.07e-85
PDB 4G70 "Structure Of Recombinant Cytochrome Ba3 Oxidase Mutant V236t From Thermus Thermophilus" 99.21 168 100.00 100.00 1.07e-85
PDB 4G71 "Structure Of Recombinant Cytochrome Ba3 Oxidase Mutant V236n From Thermus Thermophilus" 99.21 168 100.00 100.00 1.07e-85
PDB 4G72 "Structure Of Recombinant Cytochrome Ba3 Oxidase Mutant V236m From Thermus Thermophilus" 99.21 168 100.00 100.00 1.07e-85
PDB 4G7Q "Structure Of Recombinant Cytochrome Ba3 Oxidase Mutant V236l From Thermus Thermophilus" 99.21 168 100.00 100.00 1.07e-85
PDB 4G7R "Structure Of Recombinant Cytochrome Ba3 Oxidase Mutant V236a From Thermus Thermophilus" 99.21 168 100.00 100.00 1.07e-85
PDB 4G7S "Structure Of Recombinant Cytochrome Ba3 Oxidase Mutant V236i From Thermus Thermophilus" 99.21 168 100.00 100.00 1.07e-85
PDB 4GP4 "Structure Of Recombinant Cytochrome Ba3 Oxidase Mutant Y133f From Thermus Thermophilus" 99.21 168 100.00 100.00 1.07e-85
PDB 4GP5 "Structure Of Recombinant Cytochrome Ba3 Oxidase Mutant Y133w From Thermus Thermophilus" 99.21 168 100.00 100.00 1.07e-85
PDB 4GP8 "Structure Of Recombinant Cytochrome Ba3 Oxidase Mutant Y133w+t231f From Thermus Thermophilus" 99.21 168 100.00 100.00 1.07e-85
PDB 4N4Y "Structure Of Recombinant Cytochrome Ba3 Oxidase Mutant G232v From Thermus Thermophilus" 99.21 168 100.00 100.00 1.07e-85
DBJ BAD70957 "ba3-type cytochrome c oxidase polypeptide II [Thermus thermophilus HB8]" 99.21 168 100.00 100.00 1.07e-85
GB AAB00369 "cytochrome oxidase II [Thermus thermophilus HB8]" 99.21 168 100.00 100.00 1.07e-85
GB AAS81115 "subunit II of C(O/B)3-type cytochrome c oxidase [Thermus thermophilus HB27]" 99.21 168 100.00 100.00 1.07e-85
GB AFH38826 "heme/copper-type cytochrome/quinol oxidase, subunit 2 [Thermus thermophilus JL-18]" 99.21 168 99.20 99.20 5.93e-85
REF WP_011173203 "cytochrome c oxidase subunit 2 [Thermus thermophilus]" 99.21 168 100.00 100.00 1.07e-85
REF WP_014629505 "cytochrome C oxidase subunit II [Thermus thermophilus]" 99.21 168 99.20 99.20 5.93e-85
REF YP_144400 "ba3-type cytochrome C oxidase polypeptide II [Thermus thermophilus HB8]" 99.21 168 100.00 100.00 1.07e-85
SP P98052 "RecName: Full=Cytochrome c oxidase subunit 2; AltName: Full=Cytochrome c ba(3) subunit II; AltName: Full=Cytochrome c oxidase p" 99.21 135 100.00 100.00 3.50e-85
SP Q5SJ80 "RecName: Full=Cytochrome c oxidase subunit 2; AltName: Full=Cytochrome c ba(3) subunit II; AltName: Full=Cytochrome c oxidase p" 99.21 168 100.00 100.00 1.07e-85
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$apoCuA_polypeptide 'Thermus thermophilus' 274 Bacteria . Thermus thermophilus
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
$apoCuA_polypeptide 'recombinant technology' . Escherichia coli BL21 BL21(DE3) pET9aCuA
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type solution
_Details '100 mM potassium phosphate pH 6, 2 mM DTT'
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Concentration_min_value
_Concentration_max_value
_Isotopic_labeling
$apoCuA_polypeptide . mM 0.8 1.0 '[U-99% 13C; U-99% 15N]'
'potassium phosphate' 100 mM . . 'natural abundance'
DTT 2 mM . . 'natural abundance'
H2O 90 % . . 'natural abundance'
D2O 10 % . . 'natural abundance'
stop_
save_
save_sample_2
_Saveframe_category sample
_Sample_type solution
_Details '100 mM potassium phosphate pH 6, 2 mM DTT'
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Concentration_min_value
_Concentration_max_value
_Isotopic_labeling
$apoCuA_polypeptide . mM 0.8 1.0 '[U-99% 15N]'
'potassium phosphate' 100 mM . . 'natural abundance'
DTT 2 mM . . 'natural abundance'
H2O 90 % . . 'natural abundance'
D2O 10 % . . 'natural abundance'
stop_
save_
save_sample_3
_Saveframe_category sample
_Sample_type solution
_Details '100 mM potassium phosphate pH 6, 2 mM DTT'
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Concentration_min_value
_Concentration_max_value
_Isotopic_labeling
$apoCuA_polypeptide . mM 0.8 1.0 'natural abundance'
'potassium phosphate' 100 mM . . 'natural abundance'
DTT 2 mM . . 'natural abundance'
H2O 90 % . . 'natural abundance'
D2O 10 % . . 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_UNIO
_Saveframe_category software
_Name UNIO
_Version 2.0.1
loop_
_Vendor
_Address
_Electronic_address
'Torsten Hermann' . .
stop_
loop_
_Task
'data analysis'
'peak picking'
'structure solution'
stop_
_Details .
save_
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_TALOS+
_Saveframe_category software
_Name TALOS+
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Cornilescu, Delaglio and Bax' . .
stop_
loop_
_Task
'constraints calculation'
stop_
_Details .
save_
save_CARA
_Saveframe_category software
_Name CARA
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Keller and Wuthrich' . .
stop_
loop_
_Task
'chemical shift assignment'
'data analysis'
stop_
_Details .
save_
save_TOPSPIN
_Saveframe_category software
_Name TOPSPIN
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Bruker Biospin' . .
stop_
loop_
_Task
collection
processing
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 900
_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_2
save_
save_3D_HNCO_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCO'
_Sample_label $sample_1
save_
save_3D_HNCA_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCA'
_Sample_label $sample_1
save_
save_3D_HNCACB_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCACB'
_Sample_label $sample_1
save_
save_3D_HN(CO)CA_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HN(CO)CA'
_Sample_label $sample_1
save_
save_3D_HN(CA)CO_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HN(CA)CO'
_Sample_label $sample_1
save_
save_3D_CBCA(CO)NH_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CBCA(CO)NH'
_Sample_label $sample_1
save_
save_3D_HCCH-TOCSY_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HCCH-TOCSY'
_Sample_label $sample_1
save_
save_3D_HBHA(CO)NH_9
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HBHA(CO)NH'
_Sample_label $sample_1
save_
save_3D_HNHA_10
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNHA'
_Sample_label $sample_2
save_
save_2D_1H-1H_TOCSY_11
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H TOCSY'
_Sample_label $sample_3
save_
save_2D_1H-13C_HSQC_aliphatic_12
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC aliphatic'
_Sample_label $sample_1
save_
save_2D_1H-13C_HSQC_aromatic_13
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC aromatic'
_Sample_label $sample_1
save_
save_2D_1H-1H_NOESY_14
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H NOESY'
_Sample_label $sample_3
save_
save_3D_1H-15N_NOESY_15
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N NOESY'
_Sample_label $sample_2
save_
save_3D_1H-13C_NOESY_aliphatic_16
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-13C NOESY aliphatic'
_Sample_label $sample_1
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
'ionic strength' 0.1 . M
pH 6 . pH
pressure 1 . atm
temperature 298 . K
stop_
save_
save_sample_conditions_2
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
'ionic strength' 0.1 . M
pH 6 . pH
pressure 1 . atm
temperature 298 . K
stop_
save_
save_sample_conditions_3
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
'ionic strength' 0.1 . M
pH 6 . pH
pressure 1 . atm
temperature 298 . K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference_1
_Saveframe_category chemical_shift_reference
_Details .
loop_
_Mol_common_name
_Atom_type
_Atom_isotope_number
_Atom_group
_Chem_shift_units
_Chem_shift_value
_Reference_method
_Reference_type
_External_reference_sample_geometry
_External_reference_location
_External_reference_axis
_Indirect_shift_ratio
DSS C 13 'methyl protons' ppm -2.74 na indirect . . . 0.25144953
DSS H 1 'methyl protons' ppm -0.076 external direct . . . 1.00
DSS N 15 'methyl protons' ppm -0.10 na indirect . . . 0.10132911
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_assigned_chem_shift_list_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-15N HSQC'
'3D HNCO'
'3D HNCA'
'3D HNCACB'
'3D HN(CO)CA'
'3D HN(CA)CO'
'3D CBCA(CO)NH'
'3D HCCH-TOCSY'
'3D HBHA(CO)NH'
'3D HNHA'
'2D 1H-1H TOCSY'
'2D 1H-13C HSQC aliphatic'
'2D 1H-13C HSQC aromatic'
stop_
loop_
_Sample_label
$sample_2
$sample_1
$sample_3
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name apoCuA_polypeptide
_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 HB2 H 2.010 0.020 1
2 1 1 MET HB3 H 2.010 0.020 1
3 1 1 MET C C 176.970 0.3 1
4 1 1 MET CA C 60.343 0.3 1
5 1 1 MET CB C 24.312 0.3 1
6 2 2 VAL H H 8.127 0.020 1
7 2 2 VAL HA H 4.026 0.020 1
8 2 2 VAL HB H 1.959 0.020 1
9 2 2 VAL HG1 H 0.924 0.020 1
10 2 2 VAL HG2 H 0.885 0.020 1
11 2 2 VAL C C 176.484 0.3 1
12 2 2 VAL CA C 62.568 0.3 1
13 2 2 VAL CB C 32.391 0.3 1
14 2 2 VAL CG1 C 20.642 0.3 1
15 2 2 VAL CG2 C 20.642 0.3 1
16 2 2 VAL N N 126.226 0.3 1
17 3 3 ILE H H 8.289 0.020 1
18 3 3 ILE HA H 4.495 0.020 1
19 3 3 ILE HB H 1.838 0.020 1
20 3 3 ILE HG12 H 1.522 0.020 2
21 3 3 ILE HG13 H 1.196 0.020 2
22 3 3 ILE HG2 H 0.950 0.020 1
23 3 3 ILE HD1 H 0.861 0.020 1
24 3 3 ILE C C 174.606 0.3 1
25 3 3 ILE CA C 58.385 0.3 1
26 3 3 ILE CB C 38.521 0.3 1
27 3 3 ILE CG1 C 26.752 0.3 1
28 3 3 ILE CG2 C 16.759 0.3 1
29 3 3 ILE CD1 C 12.209 0.3 1
30 3 3 ILE N N 127.653 0.3 1
31 4 4 PRO HA H 4.373 0.020 1
32 4 4 PRO HB2 H 1.905 0.020 2
33 4 4 PRO HB3 H 2.291 0.020 2
34 4 4 PRO HG2 H 2.045 0.020 2
35 4 4 PRO HG3 H 1.977 0.020 2
36 4 4 PRO HD2 H 3.932 0.020 2
37 4 4 PRO HD3 H 3.682 0.020 2
38 4 4 PRO C C 176.585 0.3 1
39 4 4 PRO CA C 63.190 0.3 1
40 4 4 PRO CB C 31.964 0.3 1
41 4 4 PRO CG C 27.116 0.3 1
42 4 4 PRO CD C 50.862 0.3 1
43 5 5 ALA H H 8.377 0.020 1
44 5 5 ALA HA H 4.287 0.020 1
45 5 5 ALA HB H 1.405 0.020 1
46 5 5 ALA C C 178.454 0.3 1
47 5 5 ALA CA C 52.735 0.3 1
48 5 5 ALA CB C 19.043 0.3 1
49 5 5 ALA N N 125.192 0.3 1
50 6 6 GLY H H 8.378 0.020 1
51 6 6 GLY HA2 H 3.938 0.020 1
52 6 6 GLY HA3 H 3.938 0.020 1
53 6 6 GLY C C 173.996 0.3 1
54 6 6 GLY CA C 45.171 0.3 1
55 6 6 GLY N N 108.626 0.3 1
56 7 7 LYS H H 8.151 0.020 1
57 7 7 LYS HA H 4.329 0.020 1
58 7 7 LYS HB2 H 1.786 0.020 1
59 7 7 LYS HB3 H 1.786 0.020 1
60 7 7 LYS HG2 H 1.405 0.020 1
61 7 7 LYS HG3 H 1.405 0.020 1
62 7 7 LYS HD2 H 1.675 0.020 1
63 7 7 LYS HD3 H 1.675 0.020 1
64 7 7 LYS HE2 H 2.994 0.020 1
65 7 7 LYS HE3 H 2.994 0.020 1
66 7 7 LYS C C 176.362 0.3 1
67 7 7 LYS CA C 56.116 0.3 1
68 7 7 LYS CB C 32.984 0.3 1
69 7 7 LYS CG C 24.489 0.3 1
70 7 7 LYS CD C 28.811 0.3 1
71 7 7 LYS CE C 42.063 0.3 1
72 7 7 LYS N N 121.339 0.3 1
73 8 8 LEU H H 8.222 0.020 1
74 8 8 LEU HA H 4.391 0.020 1
75 8 8 LEU HB2 H 1.623 0.020 1
76 8 8 LEU HB3 H 1.623 0.020 1
77 8 8 LEU HG H 1.610 0.020 1
78 8 8 LEU HD1 H 0.909 0.020 1
79 8 8 LEU C C 176.772 0.3 1
80 8 8 LEU CA C 55.182 0.3 1
81 8 8 LEU CB C 42.475 0.3 1
82 8 8 LEU CG C 26.805 0.3 1
83 8 8 LEU CD1 C 24.105 0.3 1
84 8 8 LEU N N 124.327 0.3 1
85 9 9 GLU H H 8.679 0.020 1
86 9 9 GLU HA H 4.390 0.020 1
87 9 9 GLU HB2 H 2.093 0.020 1
88 9 9 GLU HB3 H 2.093 0.020 1
89 9 9 GLU HG2 H 2.186 0.020 2
90 9 9 GLU HG3 H 2.332 0.020 2
91 9 9 GLU C C 174.919 0.3 1
92 9 9 GLU CA C 56.472 0.3 1
93 9 9 GLU CB C 30.611 0.3 1
94 9 9 GLU CG C 36.261 0.3 1
95 9 9 GLU N N 124.888 0.3 1
96 10 10 ARG H H 8.248 0.020 1
97 10 10 ARG HA H 4.972 0.020 1
98 10 10 ARG HB2 H 1.861 0.020 2
99 10 10 ARG HB3 H 1.708 0.020 2
100 10 10 ARG HG2 H 1.619 0.020 1
101 10 10 ARG HG3 H 1.619 0.020 1
102 10 10 ARG HD2 H 3.211 0.020 1
103 10 10 ARG HD3 H 3.211 0.020 1
104 10 10 ARG C C 175.727 0.3 1
105 10 10 ARG CA C 55.085 0.3 1
106 10 10 ARG CB C 32.545 0.3 1
107 10 10 ARG CG C 27.321 0.3 1
108 10 10 ARG CD C 43.083 0.3 1
109 10 10 ARG N N 123.557 0.3 1
110 11 11 VAL H H 8.039 0.020 1
111 11 11 VAL HA H 4.380 0.020 1
112 11 11 VAL HB H 1.830 0.020 1
113 11 11 VAL HG1 H 0.607 0.020 1
114 11 11 VAL HG2 H 0.427 0.020 1
115 11 11 VAL C C 173.297 0.3 1
116 11 11 VAL CA C 59.586 0.3 1
117 11 11 VAL CB C 34.763 0.3 1
118 11 11 VAL CG1 C 21.335 0.3 1
119 11 11 VAL CG2 C 19.201 0.3 1
120 11 11 VAL N N 118.077 0.3 1
121 12 12 ASP H H 8.313 0.020 1
122 12 12 ASP HA H 4.951 0.020 1
123 12 12 ASP HB2 H 2.500 0.020 1
124 12 12 ASP CA C 50.599 0.3 1
125 12 12 ASP CB C 41.388 0.3 1
126 12 12 ASP N N 123.786 0.3 1
127 13 13 PRO C C 177.705 0.3 1
128 13 13 PRO CA C 64.739 0.3 1
129 13 13 PRO CB C 31.622 0.3 1
130 14 14 THR H H 8.413 0.020 1
131 14 14 THR HA H 4.252 0.020 1
132 14 14 THR HB H 4.272 0.020 1
133 14 14 THR HG2 H 1.303 0.020 1
134 14 14 THR C C 176.733 0.3 1
135 14 14 THR CA C 63.996 0.3 1
136 14 14 THR CB C 69.270 0.3 1
137 14 14 THR CG2 C 21.633 0.3 1
138 14 14 THR N N 109.188 0.3 1
139 15 15 THR H H 7.413 0.020 1
140 15 15 THR HA H 4.733 0.020 1
141 15 15 THR HB H 4.541 0.020 1
142 15 15 THR HG2 H 1.080 0.020 1
143 15 15 THR C C 177.174 0.3 1
144 15 15 THR CA C 61.589 0.3 1
145 15 15 THR CB C 70.654 0.3 1
146 15 15 THR CG2 C 21.008 0.3 1
147 15 15 THR N N 108.904 0.3 1
148 16 16 VAL H H 7.084 0.020 1
149 16 16 VAL HA H 4.198 0.020 1
150 16 16 VAL HB H 2.058 0.020 1
151 16 16 VAL HG1 H 0.801 0.020 1
152 16 16 VAL HG2 H 0.707 0.020 1
153 16 16 VAL C C 175.683 0.3 1
154 16 16 VAL CA C 64.452 0.3 1
155 16 16 VAL CB C 31.501 0.3 1
156 16 16 VAL CG1 C 21.359 0.3 1
157 16 16 VAL CG2 C 21.359 0.3 1
158 16 16 VAL N N 122.147 0.3 1
159 17 17 ARG H H 8.227 0.020 1
160 17 17 ARG HA H 4.271 0.020 1
161 17 17 ARG HB2 H 1.549 0.020 2
162 17 17 ARG HB3 H 1.880 0.020 2
163 17 17 ARG HG2 H 1.390 0.020 1
164 17 17 ARG HG3 H 1.390 0.020 1
165 17 17 ARG HD2 H 2.958 0.020 1
166 17 17 ARG HD3 H 2.958 0.020 1
167 17 17 ARG C C 175.861 0.3 1
168 17 17 ARG CA C 57.050 0.3 1
169 17 17 ARG CB C 30.026 0.3 1
170 17 17 ARG CG C 28.625 0.3 1
171 17 17 ARG CD C 43.611 0.3 1
172 17 17 ARG N N 115.917 0.3 1
173 18 18 GLN H H 7.765 0.020 1
174 18 18 GLN HA H 4.399 0.020 1
175 18 18 GLN HB2 H 2.081 0.020 1
176 18 18 GLN HB3 H 2.081 0.020 1
177 18 18 GLN HG2 H 2.389 0.020 2
178 18 18 GLN HG3 H 2.271 0.020 2
179 18 18 GLN HE21 H 6.717 0.020 1
180 18 18 GLN HE22 H 7.486 0.020 1
181 18 18 GLN C C 175.506 0.3 1
182 18 18 GLN CA C 57.139 0.3 1
183 18 18 GLN CB C 30.809 0.3 1
184 18 18 GLN CG C 34.065 0.3 1
185 18 18 GLN CD C 179.951 0.3 1
186 18 18 GLN N N 117.044 0.3 1
187 18 18 GLN NE2 N 111.815 0.3 1
188 19 19 GLU H H 8.070 0.020 1
189 19 19 GLU HA H 4.559 0.020 1
190 19 19 GLU HB2 H 2.022 0.020 2
191 19 19 GLU HB3 H 1.908 0.020 2
192 19 19 GLU HG2 H 2.197 0.020 2
193 19 19 GLU HG3 H 2.156 0.020 2
194 19 19 GLU C C 175.081 0.3 1
195 19 19 GLU CA C 55.182 0.3 1
196 19 19 GLU CB C 32.391 0.3 1
197 19 19 GLU CG C 35.277 0.3 1
198 19 19 GLU N N 118.659 0.3 1
199 20 20 GLY H H 8.933 0.020 1
200 20 20 GLY HA2 H 3.771 0.020 2
201 20 20 GLY HA3 H 4.689 0.020 2
202 20 20 GLY C C 174.150 0.3 1
203 20 20 GLY CA C 44.548 0.3 1
204 20 20 GLY N N 113.694 0.3 1
205 21 21 PRO HA H 3.673 0.020 1
206 21 21 PRO HB2 H -0.308 0.020 2
207 21 21 PRO HB3 H 0.649 0.020 2
208 21 21 PRO HG2 H 1.315 0.020 2
209 21 21 PRO HG3 H 1.039 0.020 2
210 21 21 PRO HD2 H 3.625 0.020 2
211 21 21 PRO HD3 H 3.451 0.020 2
212 21 21 PRO C C 176.703 0.3 1
213 21 21 PRO CA C 64.881 0.3 1
214 21 21 PRO CB C 30.037 0.3 1
215 21 21 PRO CG C 26.594 0.3 1
216 21 21 PRO CD C 49.487 0.3 1
217 22 22 TRP H H 8.759 0.020 1
218 22 22 TRP HA H 4.315 0.020 1
219 22 22 TRP HB2 H 3.244 0.020 2
220 22 22 TRP HB3 H 2.946 0.020 2
221 22 22 TRP HD1 H 6.787 0.020 1
222 22 22 TRP HE1 H 9.600 0.020 1
223 22 22 TRP HE3 H 7.930 0.020 1
224 22 22 TRP HZ2 H 7.010 0.020 1
225 22 22 TRP HZ3 H 7.050 0.020 1
226 22 22 TRP HH2 H 7.150 0.020 1
227 22 22 TRP C C 174.965 0.3 1
228 22 22 TRP CA C 60.521 0.3 1
229 22 22 TRP CB C 29.271 0.3 1
230 22 22 TRP N N 117.898 0.3 1
231 23 23 ALA H H 7.232 0.020 1
232 23 23 ALA HA H 3.924 0.020 1
233 23 23 ALA HB H 1.038 0.020 1
234 23 23 ALA C C 177.520 0.3 1
235 23 23 ALA CA C 54.781 0.3 1
236 23 23 ALA CB C 18.548 0.3 1
237 23 23 ALA N N 120.887 0.3 1
238 24 24 ASP H H 7.718 0.020 1
239 24 24 ASP HA H 5.186 0.020 1
240 24 24 ASP HB2 H 2.787 0.020 2
241 24 24 ASP HB3 H 2.405 0.020 2
242 24 24 ASP C C 176.860 0.3 1
243 24 24 ASP CA C 49.620 0.3 1
244 24 24 ASP CB C 41.487 0.3 1
245 24 24 ASP N N 115.176 0.3 1
246 25 25 PRO HA H 4.299 0.020 1
247 25 25 PRO HB2 H 2.190 0.020 1
248 25 25 PRO HB3 H 2.190 0.020 1
249 25 25 PRO HG2 H 2.120 0.020 1
250 25 25 PRO HG3 H 2.120 0.020 1
251 25 25 PRO HD2 H 4.125 0.020 2
252 25 25 PRO HD3 H 4.038 0.020 2
253 25 25 PRO C C 177.445 0.3 1
254 25 25 PRO CA C 64.481 0.3 1
255 25 25 PRO CB C 31.896 0.3 1
256 25 25 PRO CG C 26.562 0.3 1
257 25 25 PRO CD C 51.041 0.3 1
258 26 26 ALA H H 8.158 0.020 1
259 26 26 ALA HA H 4.305 0.020 1
260 26 26 ALA HB H 1.517 0.020 1
261 26 26 ALA C C 179.061 0.3 1
262 26 26 ALA CA C 53.847 0.3 1
263 26 26 ALA CB C 18.252 0.3 1
264 26 26 ALA N N 120.150 0.3 1
265 27 27 GLN H H 7.732 0.020 1
266 27 27 GLN HA H 4.695 0.020 1
267 27 27 GLN HB2 H 2.467 0.020 2
268 27 27 GLN HB3 H 1.672 0.020 2
269 27 27 GLN HG2 H 2.247 0.020 2
270 27 27 GLN HG3 H 2.113 0.020 2
271 27 27 GLN HE21 H 6.745 0.020 1
272 27 27 GLN HE22 H 7.815 0.020 1
273 27 27 GLN C C 175.309 0.3 1
274 27 27 GLN CA C 54.258 0.3 1
275 27 27 GLN CB C 28.732 0.3 1
276 27 27 GLN CG C 33.496 0.3 1
277 27 27 GLN CD C 180.573 0.3 1
278 27 27 GLN N N 117.617 0.3 1
279 27 27 GLN NE2 N 113.240 0.3 1
280 28 28 ALA H H 6.996 0.020 1
281 28 28 ALA HA H 4.381 0.020 1
282 28 28 ALA HB H 1.797 0.020 1
283 28 28 ALA C C 176.358 0.3 1
284 28 28 ALA CA C 55.582 0.3 1
285 28 28 ALA CB C 20.921 0.3 1
286 28 28 ALA N N 122.069 0.3 1
287 29 29 VAL H H 7.868 0.020 1
288 29 29 VAL HA H 4.707 0.020 1
289 29 29 VAL HB H 2.144 0.020 1
290 29 29 VAL HG1 H 1.037 0.020 1
291 29 29 VAL HG2 H 1.037 0.020 1
292 29 29 VAL C C 176.252 0.3 1
293 29 29 VAL CA C 61.989 0.3 1
294 29 29 VAL CB C 31.600 0.3 1
295 29 29 VAL CG1 C 19.846 0.3 1
296 29 29 VAL CG2 C 19.846 0.3 1
297 29 29 VAL N N 114.478 0.3 1
298 30 30 VAL H H 9.556 0.020 1
299 30 30 VAL HA H 4.387 0.020 1
300 30 30 VAL HB H 2.066 0.020 1
301 30 30 VAL HG1 H 1.002 0.020 1
302 30 30 VAL HG2 H 0.916 0.020 1
303 30 30 VAL C C 175.107 0.3 1
304 30 30 VAL CA C 60.743 0.3 1
305 30 30 VAL CB C 35.258 0.3 1
306 30 30 VAL CG1 C 20.821 0.3 1
307 30 30 VAL CG2 C 20.821 0.3 1
308 30 30 VAL N N 129.718 0.3 1
309 31 31 GLN H H 9.153 0.020 1
310 31 31 GLN HA H 4.141 0.020 1
311 31 31 GLN HB2 H 1.794 0.020 2
312 31 31 GLN HB3 H 1.978 0.020 2
313 31 31 GLN HE21 H 6.579 0.020 1
314 31 31 GLN HE22 H 6.882 0.020 1
315 31 31 GLN C C 176.413 0.3 1
316 31 31 GLN CA C 57.050 0.3 1
317 31 31 GLN CB C 27.051 0.3 1
318 31 31 GLN CG C 33.277 0.3 1
319 31 31 GLN CD C 179.845 0.3 1
320 31 31 GLN N N 129.372 0.3 1
321 31 31 GLN NE2 N 109.193 0.3 1
322 32 32 THR H H 8.266 0.020 1
323 32 32 THR HA H 4.392 0.020 1
324 32 32 THR HB H 4.427 0.020 1
325 32 32 THR HG2 H 1.083 0.020 1
326 32 32 THR C C 174.102 0.3 1
327 32 32 THR CA C 61.678 0.3 1
328 32 32 THR CB C 68.775 0.3 1
329 32 32 THR CG2 C 20.902 0.3 1
330 32 32 THR N N 119.775 0.3 1
331 33 33 GLY H H 7.997 0.020 1
332 33 33 GLY HA2 H 4.240 0.020 1
333 33 33 GLY HA3 H 4.240 0.020 1
334 33 33 GLY C C 170.586 0.3 1
335 33 33 GLY CA C 45.082 0.3 1
336 33 33 GLY N N 111.761 0.3 1
337 34 34 PRO C C 176.674 0.3 1
338 34 34 PRO CA C 64.881 0.3 1
339 34 34 PRO CB C 31.361 0.3 1
340 35 35 ASN H H 8.649 0.020 1
341 35 35 ASN HA H 4.854 0.020 1
342 35 35 ASN HB2 H 2.915 0.020 2
343 35 35 ASN HB3 H 2.433 0.020 2
344 35 35 ASN HD21 H 6.833 0.020 1
345 35 35 ASN HD22 H 7.638 0.020 1
346 35 35 ASN C C 173.262 0.3 1
347 35 35 ASN CA C 52.123 0.3 1
348 35 35 ASN CB C 39.756 0.3 1
349 35 35 ASN CG C 177.844 0.3 1
350 35 35 ASN N N 117.681 0.3 1
351 35 35 ASN ND2 N 112.083 0.3 1
352 36 36 GLN H H 6.953 0.020 1
353 36 36 GLN HA H 5.567 0.020 1
354 36 36 GLN HB2 H 1.740 0.020 2
355 36 36 GLN HB3 H 1.435 0.020 2
356 36 36 GLN HG2 H 1.695 0.020 2
357 36 36 GLN HG3 H 2.200 0.020 2
358 36 36 GLN HE21 H 6.773 0.020 1
359 36 36 GLN HE22 H 7.849 0.020 1
360 36 36 GLN C C 173.292 0.3 1
361 36 36 GLN CA C 54.603 0.3 1
362 36 36 GLN CB C 33.874 0.3 1
363 36 36 GLN CG C 35.028 0.3 1
364 36 36 GLN CD C 181.070 0.3 1
365 36 36 GLN N N 119.276 0.3 1
366 36 36 GLN NE2 N 113.471 0.3 1
367 37 37 TYR H H 8.898 0.020 1
368 37 37 TYR HA H 5.064 0.020 1
369 37 37 TYR HB2 H 2.517 0.020 1
370 37 37 TYR HB3 H 2.517 0.020 1
371 37 37 TYR HD1 H 6.668 0.020 1
372 37 37 TYR HD2 H 6.668 0.020 1
373 37 37 TYR HE1 H 6.335 0.020 1
374 37 37 TYR HE2 H 6.335 0.020 1
375 37 37 TYR C C 174.321 0.3 1
376 37 37 TYR CA C 56.472 0.3 1
377 37 37 TYR CB C 40.696 0.3 1
378 37 37 TYR N N 125.339 0.3 1
379 38 38 THR H H 9.592 0.020 1
380 38 38 THR HA H 5.098 0.020 1
381 38 38 THR HB H 3.720 0.020 1
382 38 38 THR HG2 H 0.568 0.020 1
383 38 38 THR C C 172.253 0.3 1
384 38 38 THR CA C 61.589 0.3 1
385 38 38 THR CB C 69.764 0.3 1
386 38 38 THR CG2 C 19.683 0.3 1
387 38 38 THR N N 121.935 0.3 1
388 39 39 VAL H H 8.710 0.020 1
389 39 39 VAL HA H 5.101 0.020 1
390 39 39 VAL HB H 1.637 0.020 1
391 39 39 VAL HG1 H 0.578 0.020 1
392 39 39 VAL HG2 H 0.800 0.020 1
393 39 39 VAL C C 174.612 0.3 1
394 39 39 VAL CA C 59.631 0.3 1
395 39 39 VAL CB C 34.071 0.3 1
396 39 39 VAL CG1 C 21.065 0.3 1
397 39 39 VAL CG2 C 21.065 0.3 1
398 39 39 VAL N N 126.189 0.3 1
399 40 40 TYR H H 9.139 0.020 1
400 40 40 TYR HA H 4.641 0.020 1
401 40 40 TYR HB2 H 2.395 0.020 2
402 40 40 TYR HB3 H 1.341 0.020 2
403 40 40 TYR HD1 H 6.192 0.020 1
404 40 40 TYR HD2 H 6.192 0.020 1
405 40 40 TYR HE1 H 6.192 0.020 1
406 40 40 TYR HE2 H 6.192 0.020 1
407 40 40 TYR C C 174.840 0.3 1
408 40 40 TYR CA C 58.652 0.3 1
409 40 40 TYR CB C 36.840 0.3 1
410 40 40 TYR N N 130.243 0.3 1
411 41 41 VAL H H 8.686 0.020 1
412 41 41 VAL HA H 5.340 0.020 1
413 41 41 VAL HB H 1.939 0.020 1
414 41 41 VAL HG1 H 1.084 0.020 1
415 41 41 VAL HG2 H 1.037 0.020 1
416 41 41 VAL C C 175.680 0.3 1
417 41 41 VAL CA C 60.254 0.3 1
418 41 41 VAL CB C 34.862 0.3 1
419 41 41 VAL CG1 C 22.446 0.3 1
420 41 41 VAL CG2 C 20.577 0.3 1
421 41 41 VAL N N 124.415 0.3 1
422 42 42 LEU H H 9.694 0.020 1
423 42 42 LEU HA H 5.146 0.020 1
424 42 42 LEU HB2 H 1.974 0.020 2
425 42 42 LEU HB3 H 1.738 0.020 2
426 42 42 LEU HD1 H 0.595 0.020 1
427 42 42 LEU HD2 H 0.444 0.020 1
428 42 42 LEU C C 175.161 0.3 1
429 42 42 LEU CA C 52.779 0.3 1
430 42 42 LEU CB C 45.639 0.3 1
431 42 42 LEU CD1 C 24.640 0.3 1
432 42 42 LEU CD2 C 25.615 0.3 1
433 42 42 LEU N N 129.148 0.3 1
434 43 43 ALA H H 8.734 0.020 1
435 43 43 ALA HA H 4.722 0.020 1
436 43 43 ALA HB H 1.092 0.020 1
437 43 43 ALA C C 173.292 0.3 1
438 43 43 ALA CA C 50.154 0.3 1
439 43 43 ALA CB C 20.130 0.3 1
440 43 43 ALA N N 130.838 0.3 1
441 44 44 PHE H H 7.756 0.020 1
442 44 44 PHE HA H 5.209 0.020 1
443 44 44 PHE HB2 H 2.204 0.020 2
444 44 44 PHE HB3 H 3.012 0.020 2
445 44 44 PHE HD1 H 6.664 0.020 3
446 44 44 PHE HD2 H 6.626 0.020 3
447 44 44 PHE HE1 H 6.970 0.020 3
448 44 44 PHE HE2 H 6.958 0.020 3
449 44 44 PHE C C 172.698 0.3 1
450 44 44 PHE CA C 54.125 0.3 1
451 44 44 PHE CB C 42.673 0.3 1
452 44 44 PHE N N 118.472 0.3 1
453 45 45 ALA H H 10.173 0.020 1
454 45 45 ALA HA H 3.413 0.020 1
455 45 45 ALA HB H 0.345 0.020 1
456 45 45 ALA C C 177.267 0.3 1
457 45 45 ALA CA C 46.283 0.3 1
458 45 45 ALA CB C 15.780 0.3 1
459 45 45 ALA N N 125.490 0.3 1
460 46 46 PHE H H 7.994 0.020 1
461 46 46 PHE HA H 5.220 0.020 1
462 46 46 PHE HB2 H 2.757 0.020 1
463 46 46 PHE HB3 H 2.757 0.020 1
464 46 46 PHE HD1 H 7.240 0.020 3
465 46 46 PHE HD2 H 7.244 0.020 3
466 46 46 PHE C C 173.387 0.3 1
467 46 46 PHE CA C 60.031 0.3 1
468 46 46 PHE CB C 40.399 0.3 1
469 46 46 PHE N N 128.515 0.3 1
470 47 47 GLY H H 7.796 0.020 1
471 47 47 GLY HA2 H 3.402 0.020 2
472 47 47 GLY HA3 H 3.442 0.020 2
473 47 47 GLY C C 167.774 0.3 1
474 47 47 GLY CA C 45.235 0.3 1
475 47 47 GLY N N 113.741 0.3 1
476 48 48 TYR H H 8.158 0.020 1
477 48 48 TYR HA H 5.338 0.020 1
478 48 48 TYR HB2 H 2.755 0.020 2
479 48 48 TYR HB3 H 2.558 0.020 2
480 48 48 TYR HD1 H 6.674 0.020 3
481 48 48 TYR HD2 H 6.510 0.020 3
482 48 48 TYR C C 175.042 0.3 1
483 48 48 TYR CA C 56.294 0.3 1
484 48 48 TYR CB C 41.962 0.3 1
485 48 48 TYR N N 113.753 0.3 1
486 49 49 GLN H H 9.163 0.020 1
487 49 49 GLN HA H 4.817 0.020 1
488 49 49 GLN HB2 H 2.375 0.020 1
489 49 49 GLN HB3 H 2.375 0.020 1
490 49 49 GLN CA C 52.334 0.3 1
491 49 49 GLN CB C 33.874 0.3 1
492 49 49 GLN N N 121.776 0.3 1
493 50 50 PRO HA H 4.742 0.020 1
494 50 50 PRO HB2 H 2.113 0.020 2
495 50 50 PRO HB3 H 2.471 0.020 2
496 50 50 PRO HG2 H 1.996 0.020 2
497 50 50 PRO HG3 H 1.838 0.020 2
498 50 50 PRO HD2 H 3.532 0.020 2
499 50 50 PRO HD3 H 4.072 0.020 2
500 50 50 PRO C C 174.271 0.3 1
501 50 50 PRO CA C 62.790 0.3 1
502 50 50 PRO CB C 34.665 0.3 1
503 50 50 PRO CG C 25.269 0.3 1
504 50 50 PRO CD C 49.436 0.3 1
505 51 51 ASN H H 8.229 0.020 1
506 51 51 ASN HA H 5.080 0.020 1
507 51 51 ASN HB2 H 3.085 0.020 2
508 51 51 ASN HB3 H 3.223 0.020 2
509 51 51 ASN CA C 50.999 0.3 1
510 51 51 ASN CB C 40.696 0.3 1
511 51 51 ASN N N 113.755 0.3 1
512 52 52 PRO HA H 5.271 0.020 1
513 52 52 PRO HB2 H 1.783 0.020 2
514 52 52 PRO HB3 H 2.207 0.020 2
515 52 52 PRO HG2 H 1.938 0.020 2
516 52 52 PRO HG3 H 1.802 0.020 2
517 52 52 PRO HD2 H 3.577 0.020 2
518 52 52 PRO HD3 H 3.515 0.020 2
519 52 52 PRO C C 176.525 0.3 1
520 52 52 PRO CA C 63.591 0.3 1
521 52 52 PRO CB C 34.907 0.3 1
522 52 52 PRO CG C 24.497 0.3 1
523 52 52 PRO CD C 49.994 0.3 1
524 53 53 ILE H H 8.321 0.020 1
525 53 53 ILE HA H 4.066 0.020 1
526 53 53 ILE HB H 1.791 0.020 1
527 53 53 ILE HG12 H 1.923 0.020 2
528 53 53 ILE HG13 H 0.825 0.020 2
529 53 53 ILE HG2 H 0.866 0.020 1
530 53 53 ILE HD1 H 0.937 0.020 1
531 53 53 ILE C C 174.236 0.3 1
532 53 53 ILE CA C 61.500 0.3 1
533 53 53 ILE CB C 39.905 0.3 1
534 53 53 ILE CG1 C 28.540 0.3 1
535 53 53 ILE CG2 C 19.333 0.3 1
536 53 53 ILE CD1 C 14.809 0.3 1
537 53 53 ILE N N 120.452 0.3 1
538 54 54 GLU H H 8.458 0.020 1
539 54 54 GLU HA H 5.467 0.020 1
540 54 54 GLU HB2 H 1.741 0.020 2
541 54 54 GLU HB3 H 1.916 0.020 2
542 54 54 GLU HG2 H 2.083 0.020 2
543 54 54 GLU HG3 H 1.878 0.020 2
544 54 54 GLU C C 175.598 0.3 1
545 54 54 GLU CA C 55.004 0.3 1
546 54 54 GLU CB C 30.907 0.3 1
547 54 54 GLU CG C 36.582 0.3 1
548 54 54 GLU N N 129.279 0.3 1
549 55 55 VAL H H 8.492 0.020 1
550 55 55 VAL HA H 4.656 0.020 1
551 55 55 VAL C C 172.453 0.3 1
552 55 55 VAL CA C 56.739 0.3 1
553 55 55 VAL CB C 33.972 0.3 1
554 55 55 VAL N N 115.767 0.3 1
555 56 56 PRO HA H 4.667 0.020 1
556 56 56 PRO HB2 H 1.721 0.020 2
557 56 56 PRO HB3 H 2.188 0.020 2
558 56 56 PRO HG2 H 1.561 0.020 2
559 56 56 PRO HG3 H 1.450 0.020 2
560 56 56 PRO HD2 H 3.099 0.020 2
561 56 56 PRO HD3 H 2.700 0.020 2
562 56 56 PRO C C 177.445 0.3 1
563 56 56 PRO CA C 61.678 0.3 1
564 56 56 PRO CB C 31.995 0.3 1
565 56 56 PRO CG C 27.033 0.3 1
566 56 56 PRO CD C 49.807 0.3 1
567 57 57 GLN H H 8.466 0.020 1
568 57 57 GLN HA H 3.890 0.020 1
569 57 57 GLN HB2 H 1.839 0.020 1
570 57 57 GLN HB3 H 1.839 0.020 1
571 57 57 GLN HG2 H 2.362 0.020 2
572 57 57 GLN HG3 H 2.058 0.020 2
573 57 57 GLN HE21 H 6.680 0.020 1
574 57 57 GLN HE22 H 7.723 0.020 1
575 57 57 GLN C C 176.735 0.3 1
576 57 57 GLN CA C 56.872 0.3 1
577 57 57 GLN CB C 27.842 0.3 1
578 57 57 GLN CG C 32.239 0.3 1
579 57 57 GLN CD C 178.360 0.3 1
580 57 57 GLN N N 122.020 0.3 1
581 57 57 GLN NE2 N 110.051 0.3 1
582 58 58 GLY H H 8.713 0.020 1
583 58 58 GLY HA2 H 3.333 0.020 2
584 58 58 GLY HA3 H 4.134 0.020 2
585 58 58 GLY C C 172.686 0.3 1
586 58 58 GLY CA C 46.372 0.3 1
587 58 58 GLY N N 112.805 0.3 1
588 59 59 ALA H H 6.982 0.020 1
589 59 59 ALA HA H 4.551 0.020 1
590 59 59 ALA HB H 1.309 0.020 1
591 59 59 ALA C C 176.659 0.3 1
592 59 59 ALA CA C 50.732 0.3 1
593 59 59 ALA CB C 20.724 0.3 1
594 59 59 ALA N N 122.839 0.3 1
595 60 60 GLU H H 8.260 0.020 1
596 60 60 GLU HA H 4.307 0.020 1
597 60 60 GLU HB2 H 1.851 0.020 2
598 60 60 GLU HB3 H 2.060 0.020 2
599 60 60 GLU HG2 H 1.877 0.020 1
600 60 60 GLU HG3 H 1.877 0.020 1
601 60 60 GLU C C 173.876 0.3 1
602 60 60 GLU CA C 56.828 0.3 1
603 60 60 GLU CB C 30.314 0.3 1
604 60 60 GLU CG C 36.665 0.3 1
605 60 60 GLU N N 123.390 0.3 1
606 61 61 ILE H H 9.103 0.020 1
607 61 61 ILE HA H 4.822 0.020 1
608 61 61 ILE HB H 2.252 0.020 1
609 61 61 ILE HG12 H 2.364 0.020 2
610 61 61 ILE HG13 H 1.237 0.020 2
611 61 61 ILE HG2 H -0.059 0.020 1
612 61 61 ILE HD1 H 0.635 0.020 1
613 61 61 ILE C C 175.267 0.3 1
614 61 61 ILE CA C 57.423 0.3 1
615 61 61 ILE CB C 35.752 0.3 1
616 61 61 ILE CG1 C 27.762 0.3 1
617 61 61 ILE CG2 C 17.874 0.3 1
618 61 61 ILE CD1 C 10.093 0.3 1
619 61 61 ILE N N 130.883 0.3 1
620 62 62 VAL H H 8.992 0.020 1
621 62 62 VAL HA H 4.348 0.020 1
622 62 62 VAL HB H 2.175 0.020 1
623 62 62 VAL HG1 H 0.698 0.020 1
624 62 62 VAL HG2 H 0.625 0.020 1
625 62 62 VAL C C 175.598 0.3 1
626 62 62 VAL CA C 60.743 0.3 1
627 62 62 VAL CB C 31.204 0.3 1
628 62 62 VAL CG1 C 20.921 0.3 1
629 62 62 VAL CG2 C 19.921 0.3 1
630 62 62 VAL N N 127.879 0.3 1
631 63 63 PHE H H 9.521 0.020 1
632 63 63 PHE HA H 4.993 0.020 1
633 63 63 PHE HB2 H 3.021 0.020 2
634 63 63 PHE HB3 H 2.461 0.020 2
635 63 63 PHE HD1 H 7.168 0.020 1
636 63 63 PHE HD2 H 7.168 0.020 1
637 63 63 PHE HE1 H 7.290 0.020 1
638 63 63 PHE HE2 H 7.290 0.020 1
639 63 63 PHE C C 175.507 0.3 1
640 63 63 PHE CA C 57.807 0.3 1
641 63 63 PHE CB C 39.608 0.3 1
642 63 63 PHE N N 125.354 0.3 1
643 64 64 LYS H H 8.977 0.020 1
644 64 64 LYS HA H 5.093 0.020 1
645 64 64 LYS HB2 H 1.491 0.020 1
646 64 64 LYS HB3 H 1.491 0.020 1
647 64 64 LYS HG2 H 1.096 0.020 2
648 64 64 LYS HG3 H 1.029 0.020 2
649 64 64 LYS HD2 H 1.483 0.020 2
650 64 64 LYS HD3 H 1.458 0.020 2
651 64 64 LYS HE2 H 2.923 0.020 1
652 64 64 LYS HE3 H 2.923 0.020 1
653 64 64 LYS C C 175.877 0.3 1
654 64 64 LYS CA C 54.381 0.3 1
655 64 64 LYS CB C 33.069 0.3 1
656 64 64 LYS CG C 23.990 0.3 1
657 64 64 LYS CD C 28.902 0.3 1
658 64 64 LYS CE C 41.840 0.3 1
659 64 64 LYS N N 123.471 0.3 1
660 65 65 ILE H H 9.390 0.020 1
661 65 65 ILE HA H 5.803 0.020 1
662 65 65 ILE HB H 1.428 0.020 1
663 65 65 ILE HG12 H 1.304 0.020 2
664 65 65 ILE HG13 H 0.068 0.020 2
665 65 65 ILE HG2 H 0.781 0.020 1
666 65 65 ILE HD1 H -0.180 0.020 1
667 65 65 ILE C C 175.724 0.3 1
668 65 65 ILE CA C 59.764 0.3 1
669 65 65 ILE CB C 41.388 0.3 1
670 65 65 ILE CG1 C 27.240 0.3 1
671 65 65 ILE CG2 C 20.333 0.3 1
672 65 65 ILE CD1 C 14.321 0.3 1
673 65 65 ILE N N 125.792 0.3 1
674 66 66 THR H H 8.176 0.020 1
675 66 66 THR HA H 4.583 0.020 1
676 66 66 THR HB H 3.460 0.020 1
677 66 66 THR HG2 H -0.481 0.020 1
678 66 66 THR C C 170.978 0.3 1
679 66 66 THR CA C 61.233 0.3 1
680 66 66 THR CB C 70.456 0.3 1
681 66 66 THR CG2 C 15.784 0.3 1
682 66 66 THR N N 119.455 0.3 1
683 67 67 SER H H 7.190 0.020 1
684 67 67 SER HA H 6.316 0.020 1
685 67 67 SER HB2 H 3.083 0.020 2
686 67 67 SER HB3 H 3.890 0.020 2
687 67 67 SER C C 174.516 0.3 1
688 67 67 SER CA C 51.222 0.3 1
689 67 67 SER CB C 66.501 0.3 1
690 67 67 SER N N 115.523 0.3 1
691 68 68 PRO HA H 4.828 0.020 1
692 68 68 PRO HB2 H 2.296 0.020 2
693 68 68 PRO HB3 H 1.915 0.020 2
694 68 68 PRO HG2 H 2.044 0.020 2
695 68 68 PRO HG3 H 1.976 0.020 2
696 68 68 PRO HD2 H 3.935 0.020 2
697 68 68 PRO HD3 H 3.683 0.020 2
698 68 68 PRO C C 174.360 0.3 1
699 68 68 PRO CA C 62.568 0.3 1
700 68 68 PRO CB C 32.489 0.3 1
701 68 68 PRO CG C 27.084 0.3 1
702 68 68 PRO CD C 50.838 0.3 1
703 69 69 ASP H H 8.594 0.020 1
704 69 69 ASP HA H 4.748 0.020 1
705 69 69 ASP HB2 H 2.878 0.020 2
706 69 69 ASP HB3 H 2.632 0.020 2
707 69 69 ASP C C 173.775 0.3 1
708 69 69 ASP CA C 55.449 0.3 1
709 69 69 ASP CB C 41.981 0.3 1
710 69 69 ASP N N 120.505 0.3 1
711 70 70 VAL H H 11.274 0.020 1
712 70 70 VAL HA H 4.574 0.020 1
713 70 70 VAL HB H 2.273 0.020 1
714 70 70 VAL HG1 H 0.814 0.020 1
715 70 70 VAL HG2 H 0.419 0.020 1
716 70 70 VAL C C 174.866 0.3 1
717 70 70 VAL CA C 59.231 0.3 1
718 70 70 VAL CB C 35.060 0.3 1
719 70 70 VAL CG1 C 21.227 0.3 1
720 70 70 VAL CG2 C 18.059 0.3 1
721 70 70 VAL N N 121.145 0.3 1
722 71 71 ILE H H 7.611 0.020 1
723 71 71 ILE HA H 4.438 0.020 1
724 71 71 ILE HB H 1.531 0.020 1
725 71 71 ILE HG12 H 1.662 0.020 2
726 71 71 ILE HG13 H 0.996 0.020 2
727 71 71 ILE HG2 H 0.772 0.020 1
728 71 71 ILE HD1 H 0.818 0.020 1
729 71 71 ILE CA C 62.434 0.3 1
730 71 71 ILE CB C 38.521 0.3 1
731 71 71 ILE CG1 C 28.946 0.3 1
732 71 71 ILE CG2 C 16.271 0.3 1
733 71 71 ILE CD1 C 13.590 0.3 1
734 71 71 ILE N N 120.820 0.3 1
735 73 73 GLY HA2 H 4.993 0.020 2
736 73 73 GLY HA3 H 4.003 0.020 2
737 73 73 GLY C C 172.580 0.3 1
738 73 73 GLY CA C 44.414 0.3 1
739 74 74 PHE H H 8.712 0.020 1
740 74 74 PHE HA H 4.285 0.020 1
741 74 74 PHE HB2 H 2.405 0.020 2
742 74 74 PHE HB3 H 3.083 0.020 2
743 74 74 PHE HD1 H 6.767 0.020 1
744 74 74 PHE HD2 H 6.767 0.020 1
745 74 74 PHE HE1 H 6.351 0.020 1
746 74 74 PHE HE2 H 6.351 0.020 1
747 74 74 PHE HZ H 5.951 0.020 1
748 74 74 PHE C C 171.502 0.3 1
749 74 74 PHE CA C 58.697 0.3 1
750 74 74 PHE CB C 40.795 0.3 1
751 74 74 PHE N N 123.714 0.3 1
752 75 75 HIS H H 7.635 0.020 1
753 75 75 HIS HA H 5.458 0.020 1
754 75 75 HIS HB2 H 3.182 0.020 1
755 75 75 HIS HB3 H 3.182 0.020 1
756 75 75 HIS HD2 H 6.995 0.020 1
757 75 75 HIS HE1 H 8.628 0.020 1
758 75 75 HIS C C 172.817 0.3 1
759 75 75 HIS CA C 52.423 0.3 1
760 75 75 HIS CB C 29.523 0.3 1
761 75 75 HIS N N 125.470 0.3 1
762 76 76 VAL H H 6.558 0.020 1
763 76 76 VAL HA H 4.293 0.020 1
764 76 76 VAL HB H 1.831 0.020 1
765 76 76 VAL HG1 H 0.695 0.020 1
766 76 76 VAL HG2 H 0.075 0.020 1
767 76 76 VAL C C 175.843 0.3 1
768 76 76 VAL CA C 60.699 0.3 1
769 76 76 VAL CB C 30.368 0.3 1
770 76 76 VAL CG1 C 21.394 0.3 1
771 76 76 VAL CG2 C 21.394 0.3 1
772 76 76 VAL N N 124.569 0.3 1
773 77 77 GLU H H 8.977 0.020 1
774 77 77 GLU HA H 3.889 0.020 1
775 77 77 GLU HB2 H 2.039 0.020 1
776 77 77 GLU HB3 H 2.039 0.020 1
777 77 77 GLU HG2 H 2.237 0.020 1
778 77 77 GLU HG3 H 2.237 0.020 1
779 77 77 GLU C C 176.941 0.3 1
780 77 77 GLU CA C 58.697 0.3 1
781 77 77 GLU CB C 30.215 0.3 1
782 77 77 GLU CG C 36.796 0.3 1
783 77 77 GLU N N 132.091 0.3 1
784 78 78 GLY H H 8.968 0.020 1
785 78 78 GLY HA2 H 4.351 0.020 2
786 78 78 GLY HA3 H 3.820 0.020 2
787 78 78 GLY C C 174.152 0.3 1
788 78 78 GLY CA C 45.260 0.3 1
789 78 78 GLY N N 111.725 0.3 1
790 79 79 THR H H 7.810 0.020 1
791 79 79 THR HA H 4.949 0.020 1
792 79 79 THR HB H 3.593 0.020 1
793 79 79 THR C C 173.397 0.3 1
794 79 79 THR CA C 60.076 0.3 1
795 79 79 THR CB C 72.829 0.3 1
796 79 79 THR CG2 C 20.740 0.3 1
797 79 79 THR N N 109.705 0.3 1
798 80 80 ASN H H 7.856 0.020 1
799 80 80 ASN HA H 4.920 0.020 1
800 80 80 ASN HB2 H 3.164 0.020 2
801 80 80 ASN HB3 H 2.896 0.020 2
802 80 80 ASN HD21 H 6.839 0.020 1
803 80 80 ASN HD22 H 7.604 0.020 1
804 80 80 ASN C C 175.665 0.3 1
805 80 80 ASN CA C 52.023 0.3 1
806 80 80 ASN CB C 37.532 0.3 1
807 80 80 ASN CG C 177.935 0.3 1
808 80 80 ASN N N 116.427 0.3 1
809 80 80 ASN ND2 N 110.922 0.3 1
810 81 81 ILE H H 8.493 0.020 1
811 81 81 ILE HA H 3.797 0.020 1
812 81 81 ILE HB H 1.478 0.020 1
813 81 81 ILE HG12 H 0.702 0.020 2
814 81 81 ILE HG13 H 1.101 0.020 2
815 81 81 ILE HG2 H 0.832 0.020 1
816 81 81 ILE HD1 H 0.217 0.020 1
817 81 81 ILE C C 176.564 0.3 1
818 81 81 ILE CA C 62.523 0.3 1
819 81 81 ILE CB C 38.101 0.3 1
820 81 81 ILE CG1 C 26.555 0.3 1
821 81 81 ILE CG2 C 17.327 0.3 1
822 81 81 ILE CD1 C 12.127 0.3 1
823 81 81 ILE N N 121.552 0.3 1
824 82 82 ASN H H 9.052 0.020 1
825 82 82 ASN HA H 5.151 0.020 1
826 82 82 ASN HB2 H 2.546 0.020 2
827 82 82 ASN HB3 H 2.792 0.020 2
828 82 82 ASN HD21 H 6.783 0.020 1
829 82 82 ASN HD22 H 7.383 0.020 1
830 82 82 ASN C C 173.025 0.3 1
831 82 82 ASN CA C 54.267 0.3 1
832 82 82 ASN CB C 39.806 0.3 1
833 82 82 ASN CG C 177.319 0.3 1
834 82 82 ASN N N 131.785 0.3 1
835 82 82 ASN ND2 N 113.014 0.3 1
836 83 83 VAL H H 8.356 0.020 1
837 83 83 VAL HA H 4.665 0.020 1
838 83 83 VAL HB H 2.171 0.020 1
839 83 83 VAL HG1 H 0.999 0.020 1
840 83 83 VAL HG2 H 0.917 0.020 1
841 83 83 VAL C C 173.954 0.3 1
842 83 83 VAL CA C 60.120 0.3 1
843 83 83 VAL CB C 35.653 0.3 1
844 83 83 VAL CG1 C 21.390 0.3 1
845 83 83 VAL CG2 C 20.427 0.3 1
846 83 83 VAL N N 120.866 0.3 1
847 84 84 GLU H H 8.534 0.020 1
848 84 84 GLU HA H 4.587 0.020 1
849 84 84 GLU HB2 H 1.892 0.020 1
850 84 84 GLU HB3 H 1.892 0.020 1
851 84 84 GLU HG2 H 2.159 0.020 1
852 84 84 GLU HG3 H 2.159 0.020 1
853 84 84 GLU C C 174.600 0.3 1
854 84 84 GLU CA C 56.027 0.3 1
855 84 84 GLU CB C 30.809 0.3 1
856 84 84 GLU CG C 36.665 0.3 1
857 84 84 GLU N N 125.997 0.3 1
858 85 85 VAL H H 8.782 0.020 1
859 85 85 VAL HA H 4.049 0.020 1
860 85 85 VAL HB H 1.819 0.020 1
861 85 85 VAL HG1 H 0.687 0.020 1
862 85 85 VAL HG2 H 0.687 0.020 1
863 85 85 VAL C C 173.256 0.3 1
864 85 85 VAL CA C 61.517 0.3 1
865 85 85 VAL CB C 32.786 0.3 1
866 85 85 VAL CG1 C 20.618 0.3 1
867 85 85 VAL CG2 C 20.618 0.3 1
868 85 85 VAL N N 125.888 0.3 1
869 86 86 LEU H H 9.131 0.020 1
870 86 86 LEU HA H 4.801 0.020 1
871 86 86 LEU CA C 51.934 0.3 1
872 86 86 LEU CB C 42.410 0.3 1
873 86 86 LEU N N 128.745 0.3 1
874 87 87 PRO HA H 4.664 0.020 1
875 87 87 PRO HB2 H 1.727 0.020 1
876 87 87 PRO HB3 H 1.727 0.020 1
877 87 87 PRO HD2 H 3.576 0.020 2
878 87 87 PRO HD3 H 3.531 0.020 2
879 87 87 PRO C C 178.454 0.3 1
880 87 87 PRO CA C 62.612 0.3 1
881 87 87 PRO CB C 31.205 0.3 1
882 87 87 PRO CG C 27.702 0.3 1
883 87 87 PRO CD C 50.004 0.3 1
884 88 88 GLY H H 9.103 0.020 1
885 88 88 GLY HA2 H 4.273 0.020 2
886 88 88 GLY HA3 H 4.020 0.020 2
887 88 88 GLY C C 173.451 0.3 1
888 88 88 GLY CA C 45.082 0.3 1
889 88 88 GLY N N 112.804 0.3 1
890 89 89 GLU H H 7.764 0.020 1
891 89 89 GLU HA H 5.100 0.020 1
892 89 89 GLU HB2 H 2.046 0.020 2
893 89 89 GLU HB3 H 1.862 0.020 2
894 89 89 GLU HG2 H 2.150 0.020 2
895 89 89 GLU HG3 H 2.073 0.020 2
896 89 89 GLU C C 176.719 0.3 1
897 89 89 GLU CA C 54.247 0.3 1
898 89 89 GLU CB C 32.863 0.3 1
899 89 89 GLU CG C 35.867 0.3 1
900 89 89 GLU N N 118.355 0.3 1
901 90 90 VAL H H 8.830 0.020 1
902 90 90 VAL HA H 4.500 0.020 1
903 90 90 VAL HB H 2.063 0.020 1
904 90 90 VAL HG1 H 0.870 0.020 1
905 90 90 VAL HG2 H 1.066 0.020 1
906 90 90 VAL C C 176.838 0.3 1
907 90 90 VAL CA C 61.856 0.3 1
908 90 90 VAL CB C 33.138 0.3 1
909 90 90 VAL CG1 C 21.958 0.3 1
910 90 90 VAL CG2 C 21.958 0.3 1
911 90 90 VAL N N 127.142 0.3 1
912 91 91 SER H H 9.710 0.020 1
913 91 91 SER HA H 4.924 0.020 1
914 91 91 SER HB2 H 3.842 0.020 2
915 91 91 SER HB3 H 3.720 0.020 2
916 91 91 SER C C 173.015 0.3 1
917 91 91 SER CA C 58.118 0.3 1
918 91 91 SER CB C 63.931 0.3 1
919 91 91 SER N N 127.859 0.3 1
920 92 92 THR H H 8.864 0.020 1
921 92 92 THR HA H 5.682 0.020 1
922 92 92 THR HB H 3.969 0.020 1
923 92 92 THR HG2 H 1.079 0.020 1
924 92 92 THR C C 174.480 0.3 1
925 92 92 THR CA C 61.856 0.3 1
926 92 92 THR CB C 70.160 0.3 1
927 92 92 THR CG2 C 20.902 0.3 1
928 92 92 THR N N 122.627 0.3 1
929 93 93 VAL H H 8.806 0.020 1
930 93 93 VAL HA H 4.507 0.020 1
931 93 93 VAL HB H 2.063 0.020 1
932 93 93 VAL HG1 H 0.948 0.020 1
933 93 93 VAL HG2 H 1.001 0.020 1
934 93 93 VAL C C 173.002 0.3 1
935 93 93 VAL CA C 60.654 0.3 1
936 93 93 VAL CB C 35.653 0.3 1
937 93 93 VAL CG1 C 21.227 0.3 1
938 93 93 VAL CG2 C 21.216 0.3 1
939 93 93 VAL N N 126.698 0.3 1
940 94 94 ARG H H 8.630 0.020 1
941 94 94 ARG HA H 5.890 0.020 1
942 94 94 ARG HB2 H 1.717 0.020 1
943 94 94 ARG HB3 H 1.717 0.020 1
944 94 94 ARG HG2 H 1.596 0.020 2
945 94 94 ARG HG3 H 1.488 0.020 2
946 94 94 ARG HD2 H 3.134 0.020 1
947 94 94 ARG HD3 H 3.134 0.020 1
948 94 94 ARG C C 175.885 0.3 1
949 94 94 ARG CA C 54.381 0.3 1
950 94 94 ARG CB C 32.588 0.3 1
951 94 94 ARG CG C 28.125 0.3 1
952 94 94 ARG CD C 43.071 0.3 1
953 94 94 ARG N N 126.396 0.3 1
954 95 95 TYR H H 9.623 0.020 1
955 95 95 TYR HA H 4.320 0.020 1
956 95 95 TYR HB2 H 2.278 0.020 2
957 95 95 TYR HB3 H 2.823 0.020 2
958 95 95 TYR HD1 H 5.967 0.020 1
959 95 95 TYR HD2 H 5.967 0.020 1
960 95 95 TYR HE1 H 6.457 0.020 1
961 95 95 TYR HE2 H 6.457 0.020 1
962 95 95 TYR C C 172.683 0.3 1
963 95 95 TYR CA C 59.586 0.3 1
964 95 95 TYR CB C 44.453 0.3 1
965 95 95 TYR N N 126.390 0.3 1
966 96 96 THR H H 6.742 0.020 1
967 96 96 THR HA H 4.684 0.020 1
968 96 96 THR HB H 3.540 0.020 1
969 96 96 THR HG2 H 0.749 0.020 1
970 96 96 THR C C 172.729 0.3 1
971 96 96 THR CA C 61.322 0.3 1
972 96 96 THR CB C 70.160 0.3 1
973 96 96 THR CG2 C 19.733 0.3 1
974 96 96 THR N N 121.396 0.3 1
975 97 97 PHE H H 8.933 0.020 1
976 97 97 PHE HA H 4.453 0.020 1
977 97 97 PHE HB2 H 3.115 0.020 2
978 97 97 PHE HB3 H 2.783 0.020 2
979 97 97 PHE HD1 H 7.107 0.020 3
980 97 97 PHE HD2 H 7.107 0.020 3
981 97 97 PHE C C 176.075 0.3 1
982 97 97 PHE CA C 58.207 0.3 1
983 97 97 PHE CB C 39.908 0.3 1
984 97 97 PHE N N 126.539 0.3 1
985 98 98 LYS H H 8.604 0.020 1
986 98 98 LYS HA H 4.393 0.020 1
987 98 98 LYS HB2 H 1.747 0.020 2
988 98 98 LYS HB3 H 1.986 0.020 2
989 98 98 LYS C C 175.939 0.3 1
990 98 98 LYS CA C 56.783 0.3 1
991 98 98 LYS CB C 32.984 0.3 1
992 98 98 LYS N N 123.417 0.3 1
993 99 99 ARG H H 7.801 0.020 1
994 99 99 ARG HA H 5.020 0.020 1
995 99 99 ARG HB2 H 1.961 0.020 2
996 99 99 ARG HB3 H 1.805 0.020 2
997 99 99 ARG HG2 H 1.735 0.020 1
998 99 99 ARG HG3 H 1.735 0.020 1
999 99 99 ARG HD2 H 3.289 0.020 2
1000 99 99 ARG HD3 H 3.260 0.020 2
1001 99 99 ARG C C 174.332 0.3 1
1002 99 99 ARG CA C 52.601 0.3 1
1003 99 99 ARG CB C 31.600 0.3 1
1004 99 99 ARG CG C 26.265 0.3 1
1005 99 99 ARG CD C 43.061 0.3 1
1006 99 99 ARG N N 118.424 0.3 1
1007 100 100 PRO HA H 4.383 0.020 1
1008 100 100 PRO HB2 H 2.043 0.020 1
1009 100 100 PRO HB3 H 2.043 0.020 1
1010 100 100 PRO HG2 H 2.046 0.020 2
1011 100 100 PRO HG3 H 1.979 0.020 2
1012 100 100 PRO HD2 H 3.936 0.020 2
1013 100 100 PRO HD3 H 3.682 0.020 2
1014 100 100 PRO C C 175.190 0.3 1
1015 100 100 PRO CA C 62.568 0.3 1
1016 100 100 PRO CB C 32.588 0.3 1
1017 100 100 PRO CG C 27.109 0.3 1
1018 100 100 PRO CD C 50.883 0.3 1
1019 101 101 GLY H H 8.685 0.020 1
1020 101 101 GLY HA2 H 4.355 0.020 2
1021 101 101 GLY HA3 H 3.774 0.020 2
1022 101 101 GLY C C 171.375 0.3 1
1023 101 101 GLY CA C 44.103 0.3 1
1024 101 101 GLY N N 108.626 0.3 1
1025 102 102 GLU H H 8.144 0.020 1
1026 102 102 GLU HA H 5.151 0.020 1
1027 102 102 GLU HB2 H 1.760 0.020 2
1028 102 102 GLU HB3 H 1.839 0.020 2
1029 102 102 GLU HG2 H 2.022 0.020 2
1030 102 102 GLU HG3 H 2.221 0.020 2
1031 102 102 GLU C C 176.066 0.3 1
1032 102 102 GLU CA C 55.404 0.3 1
1033 102 102 GLU CB C 31.204 0.3 1
1034 102 102 GLU CG C 36.901 0.3 1
1035 102 102 GLU N N 119.327 0.3 1
1036 103 103 TYR H H 9.687 0.020 1
1037 103 103 TYR HA H 4.646 0.020 1
1038 103 103 TYR HB2 H 2.683 0.020 1
1039 103 103 TYR HB3 H 2.683 0.020 1
1040 103 103 TYR HD1 H 7.133 0.020 1
1041 103 103 TYR HD2 H 7.133 0.020 1
1042 103 103 TYR HE1 H 6.657 0.020 1
1043 103 103 TYR HE2 H 6.657 0.020 1
1044 103 103 TYR C C 174.711 0.3 1
1045 103 103 TYR CA C 56.338 0.3 1
1046 103 103 TYR CB C 40.189 0.3 1
1047 103 103 TYR N N 125.807 0.3 1
1048 104 104 ARG H H 8.902 0.020 1
1049 104 104 ARG HA H 4.627 0.020 1
1050 104 104 ARG HB2 H 1.762 0.020 1
1051 104 104 ARG HB3 H 1.762 0.020 1
1052 104 104 ARG C C 174.570 0.3 1
1053 104 104 ARG CA C 56.765 0.3 1
1054 104 104 ARG CB C 31.698 0.3 1
1055 104 104 ARG CG C 27.322 0.3 1
1056 104 104 ARG N N 124.463 0.3 1
1057 105 105 ILE H H 8.289 0.020 1
1058 105 105 ILE HA H 4.369 0.020 1
1059 105 105 ILE HB H 1.632 0.020 1
1060 105 105 ILE C C 175.576 0.3 1
1061 105 105 ILE CA C 59.935 0.3 1
1062 105 105 ILE CB C 39.811 0.3 1
1063 105 105 ILE N N 124.589 0.3 1
1064 106 106 ILE H H 8.765 0.020 1
1065 106 106 ILE HA H 5.038 0.020 1
1066 106 106 ILE HB H 1.924 0.020 1
1067 106 106 ILE HG12 H 1.010 0.020 2
1068 106 106 ILE HG13 H 1.384 0.020 2
1069 106 106 ILE HG2 H 0.959 0.020 1
1070 106 106 ILE HD1 H 0.856 0.020 1
1071 106 106 ILE CA C 59.223 0.3 1
1072 106 106 ILE CB C 42.475 0.3 1
1073 106 106 ILE CG1 C 26.346 0.3 1
1074 106 106 ILE CG2 C 17.791 0.3 1
1075 106 106 ILE CD1 C 13.671 0.3 1
1076 106 106 ILE N N 121.777 0.3 1
1077 109 109 GLN HA H 4.122 0.020 1
1078 109 109 GLN HB2 H 1.743 0.020 1
1079 109 109 GLN HB3 H 1.743 0.020 1
1080 109 109 GLN HG2 H 2.148 0.020 2
1081 109 109 GLN HG3 H 1.976 0.020 2
1082 109 109 GLN HE21 H 6.847 0.020 1
1083 109 109 GLN HE22 H 7.402 0.020 1
1084 109 109 GLN C C 175.724 0.3 1
1085 109 109 GLN CA C 56.472 0.3 1
1086 109 109 GLN CB C 29.128 0.3 1
1087 109 109 GLN CG C 33.254 0.3 1
1088 109 109 GLN CD C 180.146 0.3 1
1089 109 109 GLN NE2 N 112.575 0.3 1
1090 110 110 TYR H H 8.191 0.020 1
1091 110 110 TYR HA H 4.489 0.020 1
1092 110 110 TYR HB2 H 2.755 0.020 2
1093 110 110 TYR HB3 H 2.892 0.020 2
1094 110 110 TYR HD1 H 7.003 0.020 3
1095 110 110 TYR HD2 H 7.021 0.020 3
1096 110 110 TYR HE1 H 6.683 0.020 3
1097 110 110 TYR HE2 H 6.683 0.020 3
1098 110 110 TYR CA C 57.985 0.3 1
1099 110 110 TYR CB C 37.927 0.3 1
1100 110 110 TYR N N 120.856 0.3 1
1101 111 111 CYS H H 8.166 0.020 1
1102 111 111 CYS HA H 4.383 0.020 1
1103 111 111 CYS HB2 H 2.867 0.020 1
1104 111 111 CYS HB3 H 2.867 0.020 1
1105 111 111 CYS C C 174.692 0.3 1
1106 111 111 CYS CA C 58.617 0.3 1
1107 111 111 CYS CB C 27.976 0.3 1
1108 111 111 CYS N N 120.561 0.3 1
1109 112 112 GLY H H 8.052 0.020 1
1110 112 112 GLY C C 173.900 0.3 1
1111 112 112 GLY CA C 45.145 0.3 1
1112 112 112 GLY N N 111.143 0.3 1
1113 113 113 LEU H H 8.179 0.020 1
1114 113 113 LEU HA H 4.324 0.020 1
1115 113 113 LEU HB2 H 1.565 0.020 1
1116 113 113 LEU HB3 H 1.565 0.020 1
1117 113 113 LEU HG H 1.615 0.020 1
1118 113 113 LEU HD1 H 0.947 0.020 1
1119 113 113 LEU HD2 H 0.844 0.020 1
1120 113 113 LEU C C 178.068 0.3 1
1121 113 113 LEU CA C 55.718 0.3 1
1122 113 113 LEU CB C 42.079 0.3 1
1123 113 113 LEU CG C 26.698 0.3 1
1124 113 113 LEU CD1 C 24.461 0.3 1
1125 113 113 LEU CD2 C 23.482 0.3 1
1126 113 113 LEU N N 122.150 0.3 1
1127 114 114 GLY H H 8.481 0.020 1
1128 114 114 GLY HA2 H 3.885 0.020 1
1129 114 114 GLY HA3 H 3.885 0.020 1
1130 114 114 GLY C C 174.142 0.3 1
1131 114 114 GLY CA C 45.349 0.3 1
1132 114 114 GLY N N 109.957 0.3 1
1133 117 117 ASN H H 8.522 0.020 1
1134 117 117 ASN HA H 4.678 0.020 1
1135 117 117 ASN HB2 H 2.727 0.020 1
1136 117 117 ASN HB3 H 2.727 0.020 1
1137 117 117 ASN HD21 H 6.892 0.020 1
1138 117 117 ASN HD22 H 7.554 0.020 1
1139 117 117 ASN C C 174.422 0.3 1
1140 117 117 ASN CA C 53.179 0.3 1
1141 117 117 ASN CB C 39.015 0.3 1
1142 117 117 ASN CG C 176.951 0.3 1
1143 117 117 ASN N N 120.387 0.3 1
1144 117 117 ASN ND2 N 112.957 0.3 1
1145 118 118 MET H H 7.486 0.020 1
1146 118 118 MET C C 173.321 0.3 1
1147 118 118 MET CA C 55.360 0.3 1
1148 118 118 MET CB C 34.467 0.3 1
1149 118 118 MET N N 120.415 0.3 1
1150 119 119 PHE H H 8.329 0.020 1
1151 119 119 PHE HA H 5.822 0.020 1
1152 119 119 PHE HB2 H 3.280 0.020 2
1153 119 119 PHE HB3 H 3.035 0.020 2
1154 119 119 PHE HD1 H 7.216 0.020 1
1155 119 119 PHE HD2 H 7.216 0.020 1
1156 119 119 PHE HE1 H 7.302 0.020 1
1157 119 119 PHE HE2 H 7.302 0.020 1
1158 119 119 PHE C C 174.894 0.3 1
1159 119 119 PHE CA C 56.116 0.3 1
1160 119 119 PHE CB C 42.377 0.3 1
1161 119 119 PHE N N 121.931 0.3 1
1162 120 120 GLY H H 9.090 0.020 1
1163 120 120 GLY HA2 H 4.690 0.020 2
1164 120 120 GLY HA3 H 3.623 0.020 2
1165 120 120 GLY C C 172.817 0.3 1
1166 120 120 GLY CA C 44.281 0.3 1
1167 120 120 GLY N N 110.646 0.3 1
1168 121 121 THR H H 8.039 0.020 1
1169 121 121 THR HA H 5.068 0.020 1
1170 121 121 THR HB H 3.823 0.020 1
1171 121 121 THR HG2 H 1.143 0.020 1
1172 121 121 THR C C 173.062 0.3 1
1173 121 121 THR CA C 62.745 0.3 1
1174 121 121 THR CB C 72.533 0.3 1
1175 121 121 THR CG2 C 21.958 0.3 1
1176 121 121 THR N N 115.969 0.3 1
1177 122 122 ILE H H 9.152 0.020 1
1178 122 122 ILE HA H 4.835 0.020 1
1179 122 122 ILE HB H 1.569 0.020 1
1180 122 122 ILE HG12 H 0.824 0.020 1
1181 122 122 ILE HG13 H 0.824 0.020 1
1182 122 122 ILE HG2 H 0.373 0.020 1
1183 122 122 ILE HD1 H 0.660 0.020 1
1184 122 122 ILE C C 174.260 0.3 1
1185 122 122 ILE CA C 60.076 0.3 1
1186 122 122 ILE CB C 40.399 0.3 1
1187 122 122 ILE CG1 C 28.220 0.3 1
1188 122 122 ILE CG2 C 16.677 0.3 1
1189 122 122 ILE CD1 C 15.206 0.3 1
1190 122 122 ILE N N 127.420 0.3 1
1191 123 123 VAL H H 9.601 0.020 1
1192 123 123 VAL HA H 4.379 0.020 1
1193 123 123 VAL HB H 1.903 0.020 1
1194 123 123 VAL HG1 H 0.813 0.020 1
1195 123 123 VAL HG2 H 0.813 0.020 1
1196 123 123 VAL C C 174.012 0.3 1
1197 123 123 VAL CA C 61.811 0.3 1
1198 123 123 VAL CB C 33.280 0.3 1
1199 123 123 VAL CG1 C 20.902 0.3 1
1200 123 123 VAL CG2 C 20.902 0.3 1
1201 123 123 VAL N N 130.032 0.3 1
1202 124 124 VAL H H 9.056 0.020 1
1203 124 124 VAL HA H 4.699 0.020 1
1204 124 124 VAL HB H 2.202 0.020 1
1205 124 124 VAL HG1 H 0.135 0.020 1
1206 124 124 VAL HG2 H 0.629 0.020 1
1207 124 124 VAL C C 177.239 0.3 1
1208 124 124 VAL CA C 60.565 0.3 1
1209 124 124 VAL CB C 31.303 0.3 1
1210 124 124 VAL CG1 C 21.715 0.3 1
1211 124 124 VAL CG2 C 20.174 0.3 1
1212 124 124 VAL N N 128.765 0.3 1
1213 125 125 LYS H H 8.854 0.020 1
1214 125 125 LYS HA H 4.341 0.020 1
1215 125 125 LYS HB2 H 1.853 0.020 2
1216 125 125 LYS HB3 H 1.617 0.020 2
1217 125 125 LYS HG2 H 1.401 0.020 2
1218 125 125 LYS HG3 H 1.360 0.020 2
1219 125 125 LYS HD2 H 1.676 0.020 2
1220 125 125 LYS HD3 H 1.558 0.020 2
1221 125 125 LYS HE2 H 2.996 0.020 1
1222 125 125 LYS HE3 H 2.996 0.020 1
1223 125 125 LYS C C 175.317 0.3 1
1224 125 125 LYS CA C 55.449 0.3 1
1225 125 125 LYS CB C 33.577 0.3 1
1226 125 125 LYS CG C 24.426 0.3 1
1227 125 125 LYS CD C 28.884 0.3 1
1228 125 125 LYS CE C 42.190 0.3 1
1229 125 125 LYS N N 129.953 0.3 1
1230 126 126 GLU H H 8.366 0.020 1
1231 126 126 GLU HA H 4.001 0.020 1
1232 126 126 GLU HB2 H 1.929 0.020 1
1233 126 126 GLU HB3 H 1.929 0.020 1
1234 126 126 GLU HG2 H 2.239 0.020 1
1235 126 126 GLU HG3 H 2.239 0.020 1
1236 126 126 GLU C C 181.271 0.3 1
1237 126 126 GLU CA C 58.741 0.3 1
1238 126 126 GLU CB C 30.215 0.3 1
1239 126 126 GLU CG C 36.823 0.3 1
1240 126 126 GLU N N 127.431 0.3 1
stop_
save_
save_assigned_chem_shift_list_2
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-15N HSQC'
'3D HNCO'
'3D HNCA'
'3D HNCACB'
'3D HN(CO)CA'
'3D HN(CA)CO'
'3D CBCA(CO)NH'
'3D HCCH-TOCSY'
'3D HBHA(CO)NH'
'3D HNHA'
'2D 1H-1H TOCSY'
'2D 1H-13C HSQC aliphatic'
'2D 1H-13C HSQC aromatic'
stop_
loop_
_Sample_label
$sample_2
$sample_1
$sample_3
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name apoCuA_polypeptide
_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 2 2 VAL H H 8.035 0.020 1
2 2 2 VAL N N 126.137 0.3 1
3 3 3 ILE H H 7.856 0.020 1
4 3 3 ILE N N 124.059 0.3 1
5 5 5 ALA H H 8.458 0.020 1
6 5 5 ALA N N 125.371 0.3 1
7 7 7 LYS H H 7.976 0.020 1
8 7 7 LYS N N 121.320 0.3 1
9 8 8 LEU H H 8.283 0.020 1
10 8 8 LEU N N 124.548 0.3 1
11 16 16 VAL H H 7.143 0.020 1
12 16 16 VAL N N 122.387 0.3 1
13 43 43 ALA H H 8.679 0.020 1
14 43 43 ALA N N 130.434 0.3 1
15 45 45 ALA H H 9.739 0.020 1
16 45 45 ALA N N 122.901 0.3 1
17 48 48 TYR H H 8.370 0.020 1
18 48 48 TYR N N 119.637 0.3 1
19 70 70 VAL H H 10.855 0.020 1
20 70 70 VAL N N 120.074 0.3 1
21 71 71 ILE H H 7.670 0.020 1
22 71 71 ILE N N 121.272 0.3 1
23 75 75 HIS H H 7.786 0.020 1
24 75 75 HIS N N 124.835 0.3 1
25 78 78 GLY H H 8.052 0.020 1
26 78 78 GLY N N 111.143 0.3 1
27 82 82 ASN H H 8.911 0.020 1
28 82 82 ASN N N 131.507 0.3 1
29 112 112 GLY H H 8.239 0.020 1
30 112 112 GLY N N 111.467 0.3 1
31 114 114 GLY H H 8.393 0.020 1
32 114 114 GLY N N 109.278 0.3 1
33 118 118 MET H H 7.981 0.020 1
34 118 118 MET N N 120.526 0.3 1
35 119 119 PHE H H 8.068 0.020 1
36 119 119 PHE N N 119.704 0.3 1
37 120 120 GLY H H 8.984 0.020 1
38 120 120 GLY N N 109.869 0.3 1
39 121 121 THR H H 8.123 0.020 1
40 121 121 THR N N 115.820 0.3 1
stop_
save_