data_6266
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Solution structure of Cu(I) HAH1
;
_BMRB_accession_number 6266
_BMRB_flat_file_name bmr6266.str
_Entry_type original
_Submission_date 2004-09-03
_Accession_date 2004-09-03
_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 Anastassopoulou I. . .
2 Banci L. . .
3 Bertini I. . .
4 Cantini F. . .
5 Katsari E. . .
6 Rosato A. . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 344
"15N chemical shifts" 66
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2005-02-08 original author .
stop_
_Original_release_date 2005-02-08
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'Solution structure of the apo and copper(I)-loaded human metallochaperone HAH1'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 15476398
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Anastassopoulou I. . .
2 Banci L. . .
3 Bertini I. . .
4 Cantini F. . .
5 Katsari E. . .
6 Rosato A. . .
stop_
_Journal_abbreviation Biochemistry
_Journal_volume 43
_Journal_issue 41
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 13046
_Page_last 13053
_Year 2004
_Details .
loop_
_Keyword
'copper protein'
'copper chaperone'
Menkes
Wilson
stop_
save_
##################################
# Molecular system description #
##################################
save_system_ATOX1
_Saveframe_category molecular_system
_Mol_system_name 'Copper transport protein ATOX1'
_Abbreviation_common 'Copper transport protein ATOX1'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'Omega-conotoxin MVIIa' $ATOX1
'COPPER (I) ION' $CU1
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state monomer
_System_paramagnetic no
_System_thiol_state 'all free'
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_ATOX1
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common 'Copper transport protein ATOX1'
_Abbreviation_common 'Copper transport protein ATOX1'
_Molecular_mass .
_Mol_thiol_state 'all free'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 68
_Mol_residue_sequence
;
MPKHEFSVDMTCGGCAEAVS
RVLNKLGGVKYDIDLPNKKV
CIESEHSMDTLLATLKKTGK
TVSYLGLE
;
loop_
_Residue_seq_code
_Residue_label
1 MET 2 PRO 3 LYS 4 HIS 5 GLU
6 PHE 7 SER 8 VAL 9 ASP 10 MET
11 THR 12 CYS 13 GLY 14 GLY 15 CYS
16 ALA 17 GLU 18 ALA 19 VAL 20 SER
21 ARG 22 VAL 23 LEU 24 ASN 25 LYS
26 LEU 27 GLY 28 GLY 29 VAL 30 LYS
31 TYR 32 ASP 33 ILE 34 ASP 35 LEU
36 PRO 37 ASN 38 LYS 39 LYS 40 VAL
41 CYS 42 ILE 43 GLU 44 SER 45 GLU
46 HIS 47 SER 48 MET 49 ASP 50 THR
51 LEU 52 LEU 53 ALA 54 THR 55 LEU
56 LYS 57 LYS 58 THR 59 GLY 60 LYS
61 THR 62 VAL 63 SER 64 TYR 65 LEU
66 GLY 67 LEU 68 GLU
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-01-28
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 15690 HAH1 100.00 68 100.00 100.00 5.62e-41
BMRB 18299 entity 100.00 68 98.53 98.53 2.72e-40
PDB 1FE0 "Crystal Structure Of Cadmium-Hah1" 100.00 68 100.00 100.00 5.62e-41
PDB 1FE4 "Crystal Structure Of Mercury-Hah1" 100.00 68 100.00 100.00 5.62e-41
PDB 1FEE "Crystal Structure Of Copper-Hah1" 100.00 68 100.00 100.00 5.62e-41
PDB 1TL4 "Solution Structure Of Cu(i) Hah1" 100.00 68 100.00 100.00 5.62e-41
PDB 1TL5 "Solution Structure Of Apohah1" 100.00 68 100.00 100.00 5.62e-41
PDB 2K1R "The Solution Nmr Structure Of The Complex Between Mnk1 And Hah1 Mediated By Cu(I)" 100.00 68 100.00 100.00 5.62e-41
PDB 2LQ9 "Solution Structure Of The K60a Mutant Of Atox1" 100.00 68 98.53 98.53 2.72e-40
PDB 3CJK "Crystal Structure Of The Adduct Hah1-Cd(Ii)-Mnk1" 98.53 68 100.00 100.00 3.86e-40
PDB 3IWL "Crystal Structure Of Cisplatin Bound To A Human Copper Chaperone (Monomer)" 100.00 68 100.00 100.00 5.62e-41
PDB 3IWX "Crystal Structure Of Cisplatin Bound To A Human Copper Chaperone (Dimer)" 100.00 68 100.00 100.00 5.62e-41
DBJ BAF85752 "unnamed protein product [Homo sapiens]" 100.00 68 100.00 100.00 5.62e-41
EMBL CAG33182 "ATOX1 [Homo sapiens]" 100.00 68 98.53 100.00 2.10e-40
GB AAC51227 "copper transport protein HAH1 [Homo sapiens]" 100.00 68 100.00 100.00 5.62e-41
GB AAI12249 "Antioxidant protein 1 [Homo sapiens]" 100.00 68 100.00 100.00 5.62e-41
GB AAI12251 "Antioxidant protein 1 [Homo sapiens]" 100.00 68 100.00 100.00 5.62e-41
GB AAN84554 "ATX1-like protein [Homo sapiens]" 100.00 68 100.00 100.00 5.62e-41
GB AAP88788 "ATX1 antioxidant protein 1 homolog (yeast) [Homo sapiens]" 100.00 68 100.00 100.00 5.62e-41
REF NP_004036 "copper transport protein ATOX1 [Homo sapiens]" 100.00 68 100.00 100.00 5.62e-41
REF XP_001169183 "PREDICTED: copper transport protein ATOX1 [Pan troglodytes]" 100.00 68 100.00 100.00 5.62e-41
REF XP_002816151 "PREDICTED: copper transport protein ATOX1 [Pongo abelii]" 100.00 68 98.53 100.00 2.52e-40
REF XP_003276598 "PREDICTED: copper transport protein ATOX1 [Nomascus leucogenys]" 97.06 74 96.97 100.00 2.05e-37
REF XP_003829035 "PREDICTED: copper transport protein ATOX1 [Pan paniscus]" 100.00 68 100.00 100.00 5.62e-41
SP O00244 "RecName: Full=Copper transport protein ATOX1; AltName: Full=Metal transport protein ATX1 [Homo sapiens]" 100.00 68 100.00 100.00 5.62e-41
stop_
save_
#############
# Ligands #
#############
save_CU1
_Saveframe_category ligand
_Mol_type non-polymer
_Name_common "CU1 (COPPER (I) ION)"
_BMRB_code .
_PDB_code CU1
_Molecular_mass 63.546
_Mol_charge 1
_Mol_paramagnetic .
_Mol_aromatic no
_Details
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Thu Jun 16 09:59:28 2011
;
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
CU CU CU . 1 . ?
stop_
_Mol_thiol_state .
_Sequence_homology_query_date .
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$ATOX1 Human 9606 Eukaryota Metazoa Homo sapiens
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source
_Saveframe_category experimental_source
loop_
_Mol_label
_Production_method
_Host_organism_name_common
_Genus
_Species
_Strain
_Vector_name
$ATOX1 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3)PLYSS PET20B+
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
$ATOX1 1.0 mM [U-15N]
'sodium acetate' 10 mM .
H2O 90 % .
D2O 10 % .
stop_
save_
save_sample_2
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$ATOX1 1.0 mM '[U-95% 13C; U-98% 15N]'
DTT 4 mM .
'phosphate buffer' 100 mM .
H2O 90 % .
D2O 10 % .
stop_
save_
############################
# Computer software used #
############################
save_XWINNMR
_Saveframe_category software
_Name XWINNMR
_Version .
loop_
_Task
collection
stop_
_Details .
save_
save_XEASY
_Saveframe_category software
_Name XEASY
_Version 1.3
loop_
_Task
'data analysis'
stop_
_Details .
save_
save_DIANA
_Saveframe_category software
_Name DIANA
_Version 1.5
loop_
_Task
'structure solution'
stop_
_Details .
save_
save_CYANA
_Saveframe_category software
_Name CYANA
_Version 1.0
loop_
_Task
'structure solution'
stop_
_Details .
save_
save_AMBER
_Saveframe_category software
_Name AMBER
_Version 5.0
loop_
_Task
refinement
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model AVANCE
_Field_strength 600
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_CBCANH_1
_Saveframe_category NMR_applied_experiment
_Experiment_name CBCANH
_Sample_label .
save_
save_CBCACONH_2
_Saveframe_category NMR_applied_experiment
_Experiment_name CBCACONH
_Sample_label .
save_
save_HNCO_3
_Saveframe_category NMR_applied_experiment
_Experiment_name HNCO
_Sample_label .
save_
save_HN(CA)CO_4
_Saveframe_category NMR_applied_experiment
_Experiment_name HN(CA)CO
_Sample_label .
save_
save_(H)CCH_TOCSY_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '(H)CCH TOCSY'
_Sample_label .
save_
save_HNHA_6
_Saveframe_category NMR_applied_experiment
_Experiment_name HNHA
_Sample_label .
save_
save_3D_15N-separated_NOESY_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 15N-separated NOESY'
_Sample_label .
save_
save_2D_NOESY_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D NOESY'
_Sample_label .
save_
save_2D_TOCSY_9
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D TOCSY'
_Sample_label .
save_
save_3D_13C-separated_NOESY_10
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 13C-separated NOESY'
_Sample_label .
save_
save_NMR_spec_expt__0_1
_Saveframe_category NMR_applied_experiment
_Experiment_name CBCANH
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_2
_Saveframe_category NMR_applied_experiment
_Experiment_name CBCACONH
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_3
_Saveframe_category NMR_applied_experiment
_Experiment_name HNCO
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_4
_Saveframe_category NMR_applied_experiment
_Experiment_name HN(CA)CO
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '(H)CCH TOCSY'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_6
_Saveframe_category NMR_applied_experiment
_Experiment_name HNHA
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 15N-separated NOESY'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D NOESY'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_9
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D TOCSY'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_10
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 13C-separated NOESY'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
#######################
# Sample conditions #
#######################
save_sample_cond_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH 6 . pH
temperature 298 . K
'ionic strength' 10 . mM
pressure 1 . atm
stop_
save_
save_sample_cond_2
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH 7 . pH
temperature 298 . K
'ionic strength' 100 . mM
pressure 1 . atm
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference
_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
_Indirect_shift_ratio_citation_label
_Correction_value_citation_label
water H 1 protons ppm . . . . . . 1.0 $entry_citation $entry_citation
urea N 15 nitrogen ppm . . . . . . 1.0 $entry_citation $entry_citation
dioxane C 13 carbon ppm . . . . . . 1.0 $entry_citation $entry_citation
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_chemical_shift_set_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
CBCANH
CBCACONH
HNCO
HN(CA)CO
'(H)CCH TOCSY'
HNHA
'3D 15N-separated NOESY'
'2D NOESY'
'2D TOCSY'
'3D 13C-separated NOESY'
stop_
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_cond_1
_Chem_shift_reference_set_label $chemical_shift_reference
_Mol_system_component_name 'Omega-conotoxin MVIIa'
_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 PRO HA H 4.258 0.001 .
2 . 2 PRO HB2 H 2.272 0.005 .
3 . 2 PRO HB3 H 1.604 0.013 .
4 . 2 PRO HG2 H 2.012 0.02 .
5 . 2 PRO HD2 H 3.522 0.001 .
6 . 2 PRO HD3 H 3.404 0.003 .
7 . 3 LYS N N 122.199 0.2 .
8 . 3 LYS H H 8.656 0.003 .
9 . 3 LYS HA H 4.963 0.006 .
10 . 3 LYS HB2 H 1.806 0.007 .
11 . 3 LYS HB3 H 1.606 0.001 .
12 . 3 LYS HG2 H 1.016 0.002 .
13 . 3 LYS HG3 H 1.275 0.007 .
14 . 3 LYS HD2 H 1.536 0.02 .
15 . 3 LYS HE2 H 2.785 0.02 .
16 . 4 HIS N N 123.753 0.2 .
17 . 4 HIS H H 8.879 0.003 .
18 . 4 HIS HA H 4.928 0.007 .
19 . 4 HIS HB2 H 3.027 0.011 .
20 . 4 HIS HB3 H 2.948 0.003 .
21 . 5 GLU N N 122.544 0.2 .
22 . 5 GLU H H 8.832 0.001 .
23 . 5 GLU HA H 5.228 0.003 .
24 . 5 GLU HB2 H 1.834 0.025 .
25 . 5 GLU HB3 H 1.737 0.003 .
26 . 5 GLU HG2 H 2.156 0.004 .
27 . 5 GLU HG3 H 2.021 0.004 .
28 . 6 PHE N N 119.779 0.003 .
29 . 6 PHE H H 9.009 0.004 .
30 . 6 PHE HA H 5.094 0.001 .
31 . 6 PHE HB2 H 2.809 0.02 .
32 . 6 PHE HB3 H 2.573 0.004 .
33 . 6 PHE HD1 H 7.013 0.004 .
34 . 6 PHE HE1 H 6.969 0.02 .
35 . 7 SER N N 118.400 0.2 .
36 . 7 SER H H 9.277 0.002 .
37 . 7 SER HA H 5.331 0.006 .
38 . 7 SER HB2 H 3.841 0.004 .
39 . 7 SER HB3 H 3.797 0.001 .
40 . 8 VAL N N 125.825 0.2 .
41 . 8 VAL H H 7.947 0.02 .
42 . 8 VAL HA H 4.733 0.002 .
43 . 8 VAL HB H 1.598 0.003 .
44 . 8 VAL HG1 H 0.819 0.002 .
45 . 8 VAL HG2 H 0.573 0.002 .
46 . 9 ASP N N 126.516 0.2 .
47 . 9 ASP H H 7.998 0.001 .
48 . 9 ASP HA H 4.515 0.001 .
49 . 9 ASP HB2 H 2.885 0.001 .
50 . 9 ASP HB3 H 2.449 0.001 .
51 . 10 MET N N 125.998 0.2 .
52 . 10 MET H H 7.886 0.001 .
53 . 10 MET HA H 4.561 0.001 .
54 . 10 MET HB2 H 1.632 0.003 .
55 . 10 MET HG2 H 2.272 0.005 .
56 . 10 MET HG3 H 2.054 0.083 .
57 . 11 THR N N 115.983 0.2 .
58 . 11 THR H H 9.253 0.004 .
59 . 11 THR HA H 4.393 0.003 .
60 . 11 THR HB H 4.450 0.001 .
61 . 11 THR HG2 H 1.057 0.006 .
62 . 12 CYS N N 117.191 0.2 .
63 . 12 CYS H H 7.967 0.002 .
64 . 12 CYS HA H 4.960 0.003 .
65 . 12 CYS HB2 H 3.356 0.002 .
66 . 12 CYS HB3 H 3.135 0.001 .
67 . 13 GLY HA2 H 3.947 0.02 .
68 . 14 GLY N N 115.810 0.2 .
69 . 14 GLY H H 9.203 0.003 .
70 . 14 GLY HA2 H 4.062 0.015 .
71 . 14 GLY HA3 H 3.829 0.005 .
72 . 15 CYS N N 127.034 0.2 .
73 . 15 CYS H H 8.188 0.003 .
74 . 15 CYS HA H 3.899 0.002 .
75 . 15 CYS HB2 H 3.246 0.002 .
76 . 15 CYS HB3 H 2.742 0.002 .
77 . 16 ALA N N 121.508 0.2 .
78 . 16 ALA H H 6.846 0.002 .
79 . 16 ALA HA H 4.004 0.017 .
80 . 16 ALA HB H 1.555 0.003 .
81 . 17 GLU N N 120.127 0.2 .
82 . 17 GLU H H 7.932 0.007 .
83 . 17 GLU HA H 3.993 0.017 .
84 . 17 GLU HB2 H 2.099 0.005 .
85 . 17 GLU HB3 H 2.033 0.002 .
86 . 17 GLU HG2 H 2.333 0.003 .
87 . 17 GLU HG3 H 2.185 0.004 .
88 . 18 ALA N N 122.890 0.2 .
89 . 18 ALA H H 7.558 0.001 .
90 . 18 ALA HA H 3.989 0.004 .
91 . 18 ALA HB H 1.462 0.003 .
92 . 19 VAL N N 118.918 0.2 .
93 . 19 VAL H H 7.585 0.001 .
94 . 19 VAL HA H 3.182 0.001 .
95 . 19 VAL HB H 2.143 0.005 .
96 . 19 VAL HG1 H 0.932 0.002 .
97 . 19 VAL HG2 H 0.513 0.001 .
98 . 20 SER N N 115.303 0.005 .
99 . 20 SER H H 8.001 0.001 .
100 . 20 SER HA H 3.676 0.003 .
101 . 20 SER HB2 H 3.920 0.013 .
102 . 20 SER HB3 H 4.041 0.006 .
103 . 21 ARG N N 119.952 0.006 .
104 . 21 ARG H H 8.182 0.002 .
105 . 21 ARG HA H 3.904 0.010 .
106 . 21 ARG HB2 H 1.871 0.003 .
107 . 21 ARG HB3 H 1.784 0.010 .
108 . 21 ARG HG2 H 1.723 0.004 .
109 . 21 ARG HG3 H 1.439 0.02 .
110 . 21 ARG HD2 H 3.169 0.005 .
111 . 22 VAL N N 113.047 0.2 .
112 . 22 VAL H H 7.552 0.003 .
113 . 22 VAL HA H 3.944 0.006 .
114 . 22 VAL HB H 2.015 0.006 .
115 . 22 VAL HG1 H 0.855 0.004 .
116 . 22 VAL HG2 H 0.918 0.007 .
117 . 23 LEU N N 123.062 0.2 .
118 . 23 LEU H H 7.590 0.002 .
119 . 23 LEU HA H 3.841 0.008 .
120 . 23 LEU HB2 H 1.233 0.005 .
121 . 23 LEU HB3 H 0.804 0.004 .
122 . 23 LEU HG H 1.414 0.002 .
123 . 23 LEU HD1 H 0.402 0.002 .
124 . 24 ASN N N 119.263 0.2 .
125 . 24 ASN H H 8.695 0.003 .
126 . 24 ASN HA H 4.407 0.003 .
127 . 24 ASN HB2 H 2.887 0.004 .
128 . 24 ASN HB3 H 2.805 0.005 .
129 . 24 ASN ND2 N 113.392 0.2 .
130 . 24 ASN HD21 H 7.638 0.004 .
131 . 24 ASN HD22 H 7.147 0.002 .
132 . 25 LYS N N 119.091 0.2 .
133 . 25 LYS H H 7.287 0.002 .
134 . 25 LYS HA H 3.974 0.004 .
135 . 25 LYS HB2 H 1.803 0.003 .
136 . 25 LYS HB3 H 1.741 0.003 .
137 . 25 LYS HG2 H 1.404 0.010 .
138 . 25 LYS HD2 H 2.224 0.635 .
139 . 25 LYS HE2 H 2.850 0.014 .
140 . 26 LEU N N 122.026 0.2 .
141 . 26 LEU H H 7.062 0.001 .
142 . 26 LEU HA H 4.008 0.004 .
143 . 26 LEU HB2 H 1.858 0.003 .
144 . 26 LEU HB3 H 1.379 0.002 .
145 . 26 LEU HG H 1.664 0.006 .
146 . 26 LEU HD1 H 0.309 0.001 .
147 . 26 LEU HD2 H 0.392 0.001 .
148 . 27 GLY N N 104.758 0.2 .
149 . 27 GLY H H 7.658 0.001 .
150 . 27 GLY HA2 H 4.258 0.003 .
151 . 27 GLY HA3 H 3.891 0.006 .
152 . 28 GLY N N 107.003 0.2 .
153 . 28 GLY H H 8.491 0.006 .
154 . 28 GLY HA2 H 3.872 0.02 .
155 . 29 VAL N N 111.324 0.003 .
156 . 29 VAL H H 7.802 0.004 .
157 . 29 VAL HA H 4.863 0.003 .
158 . 29 VAL HB H 1.954 0.002 .
159 . 29 VAL HG1 H 0.983 0.001 .
160 . 29 VAL HG2 H 0.873 0.001 .
161 . 30 LYS N N 124.446 0.006 .
162 . 30 LYS H H 8.190 0.003 .
163 . 30 LYS HA H 4.528 0.001 .
164 . 30 LYS HB2 H 1.801 0.004 .
165 . 30 LYS HB3 H 1.718 0.003 .
166 . 30 LYS HG2 H 1.378 0.002 .
167 . 30 LYS HG3 H 1.309 0.007 .
168 . 30 LYS HD2 H 1.567 0.02 .
169 . 30 LYS HE2 H 2.860 0.02 .
170 . 31 TYR N N 122.199 0.2 .
171 . 31 TYR H H 8.444 0.003 .
172 . 31 TYR HA H 5.869 0.003 .
173 . 31 TYR HB2 H 2.629 0.001 .
174 . 31 TYR HE1 H 6.712 0.001 .
175 . 31 TYR HD1 H 6.509 0.02 .
176 . 32 ASP N N 119.780 0.002 .
177 . 32 ASP H H 8.666 0.003 .
178 . 32 ASP HA H 4.912 0.02 .
179 . 32 ASP HB2 H 2.549 0.02 .
180 . 32 ASP HB3 H 2.419 0.002 .
181 . 33 ILE N N 125.652 0.2 .
182 . 33 ILE H H 8.949 0.005 .
183 . 33 ILE HA H 4.245 0.002 .
184 . 33 ILE HB H 1.858 0.016 .
185 . 33 ILE HG2 H 0.756 0.001 .
186 . 33 ILE HG12 H 1.767 0.003 .
187 . 33 ILE HG13 H 0.866 0.003 .
188 . 33 ILE HD1 H 0.913 0.003 .
189 . 34 ASP N N 130.833 0.2 .
190 . 34 ASP H H 8.971 0.005 .
191 . 34 ASP HA H 4.852 0.006 .
192 . 34 ASP HB2 H 2.877 0.004 .
193 . 34 ASP HB3 H 2.435 0.004 .
194 . 35 LEU N N 124.786 0.004 .
195 . 35 LEU H H 8.796 0.004 .
196 . 35 LEU HA H 4.195 0.004 .
197 . 35 LEU HB2 H 1.874 0.006 .
198 . 35 LEU HB3 H 1.480 0.005 .
199 . 35 LEU HG H 1.431 0.005 .
200 . 35 LEU HD1 H 0.765 0.018 .
201 . 35 LEU HD2 H 0.728 0.005 .
202 . 36 PRO HA H 4.170 0.02 .
203 . 36 PRO HB2 H 2.264 0.008 .
204 . 36 PRO HB3 H 1.663 0.001 .
205 . 36 PRO HG2 H 2.071 0.006 .
206 . 36 PRO HG3 H 1.889 0.001 .
207 . 36 PRO HD2 H 3.706 0.005 .
208 . 36 PRO HD3 H 4.172 0.003 .
209 . 37 ASN N N 110.630 0.2 .
210 . 37 ASN H H 7.159 0.001 .
211 . 37 ASN HA H 4.794 0.02 .
212 . 37 ASN HB2 H 2.702 0.012 .
213 . 37 ASN HB3 H 2.265 0.002 .
214 . 37 ASN ND2 N 119.776 0.003 .
215 . 37 ASN HD21 H 6.852 0.003 .
216 . 37 ASN HD22 H 9.083 0.003 .
217 . 38 LYS N N 120.645 0.2 .
218 . 38 LYS H H 8.266 0.002 .
219 . 38 LYS HA H 3.629 0.003 .
220 . 38 LYS HB2 H 2.419 0.004 .
221 . 38 LYS HB3 H 1.921 0.020 .
222 . 38 LYS HG2 H 1.450 0.012 .
223 . 38 LYS HE2 H 2.966 0.02 .
224 . 39 LYS N N 117.364 0.2 .
225 . 39 LYS H H 8.111 0.002 .
226 . 39 LYS HA H 5.540 0.003 .
227 . 39 LYS HB2 H 1.681 0.004 .
228 . 39 LYS HB3 H 1.500 0.003 .
229 . 39 LYS HG2 H 1.371 0.010 .
230 . 39 LYS HG3 H 1.188 0.002 .
231 . 39 LYS HD2 H 1.451 0.02 .
232 . 40 VAL N N 122.026 0.2 .
233 . 40 VAL H H 9.102 0.003 .
234 . 40 VAL HA H 4.851 0.002 .
235 . 40 VAL HB H 1.803 0.009 .
236 . 40 VAL HG1 H 0.864 0.002 .
237 . 40 VAL HG2 H 0.810 0.004 .
238 . 41 CYS N N 127.207 0.2 .
239 . 41 CYS H H 8.691 0.002 .
240 . 41 CYS HA H 5.482 0.002 .
241 . 41 CYS HB2 H 2.991 0.005 .
242 . 41 CYS HB3 H 2.930 0.007 .
243 . 42 ILE N N 126.688 0.2 .
244 . 42 ILE H H 9.528 0.001 .
245 . 42 ILE HA H 4.880 0.002 .
246 . 42 ILE HB H 1.941 0.001 .
247 . 42 ILE HG2 H 1.018 0.003 .
248 . 42 ILE HG12 H 0.855 0.025 .
249 . 42 ILE HG13 H 1.737 0.003 .
250 . 42 ILE HD1 H 0.800 0.017 .
251 . 43 GLU N N 131.349 0.001 .
252 . 43 GLU H H 9.515 0.02 .
253 . 43 GLU HA H 5.229 0.003 .
254 . 43 GLU HB2 H 2.043 0.005 .
255 . 43 GLU HB3 H 1.788 0.011 .
256 . 43 GLU HG2 H 2.059 0.007 .
257 . 44 SER N N 122.199 0.2 .
258 . 44 SER H H 8.658 0.02 .
259 . 44 SER HA H 4.779 0.02 .
260 . 44 SER HB2 H 4.297 0.003 .
261 . 44 SER HB3 H 3.871 0.004 .
262 . 45 GLU N N 121.508 0.2 .
263 . 45 GLU H H 8.934 0.004 .
264 . 45 GLU HA H 4.476 0.002 .
265 . 45 GLU HB2 H 1.585 0.002 .
266 . 45 GLU HG2 H 2.208 0.008 .
267 . 45 GLU HG3 H 2.110 0.02 .
268 . 46 HIS N N 120.472 0.2 .
269 . 46 HIS H H 8.320 0.02 .
270 . 46 HIS HA H 4.529 0.002 .
271 . 46 HIS HB2 H 2.783 0.004 .
272 . 46 HIS HD2 H 6.759 0.001 .
273 . 46 HIS HE1 H 7.660 0.02 .
274 . 47 SER N N 116.846 0.2 .
275 . 47 SER H H 8.875 0.005 .
276 . 47 SER HA H 4.261 0.007 .
277 . 47 SER HB2 H 4.048 0.002 .
278 . 47 SER HB3 H 4.236 0.009 .
279 . 48 MET N N 122.199 0.2 .
280 . 48 MET H H 8.804 0.002 .
281 . 48 MET HA H 3.259 0.013 .
282 . 48 MET HB2 H 1.428 0.006 .
283 . 48 MET HG2 H 1.624 0.02 .
284 . 48 MET HG3 H 1.296 0.001 .
285 . 49 ASP N N 116.846 0.2 .
286 . 49 ASP H H 8.263 0.001 .
287 . 49 ASP HA H 4.092 0.005 .
288 . 49 ASP HB2 H 2.436 0.006 .
289 . 50 THR N N 120.472 0.2 .
290 . 50 THR H H 7.946 0.007 .
291 . 50 THR HA H 3.785 0.004 .
292 . 50 THR HB H 4.196 0.004 .
293 . 50 THR HG2 H 0.853 0.003 .
294 . 51 LEU N N 125.307 0.2 .
295 . 51 LEU H H 7.874 0.001 .
296 . 51 LEU HA H 3.402 0.001 .
297 . 51 LEU HB2 H 1.924 0.013 .
298 . 51 LEU HB3 H 0.747 0.007 .
299 . 51 LEU HG H 1.628 0.012 .
300 . 51 LEU HD1 H 0.757 0.009 .
301 . 51 LEU HD2 H 0.569 0.001 .
302 . 52 LEU N N 121.657 0.012 .
303 . 52 LEU H H 8.910 0.005 .
304 . 52 LEU HA H 3.444 0.001 .
305 . 52 LEU HB2 H 1.815 0.003 .
306 . 52 LEU HB3 H 1.663 0.002 .
307 . 52 LEU HG H 1.455 0.02 .
308 . 52 LEU HD1 H 0.909 0.005 .
309 . 52 LEU HD2 H 0.873 0.012 .
310 . 53 ALA N N 119.263 0.2 .
311 . 53 ALA H H 7.779 0.002 .
312 . 53 ALA HA H 3.794 0.002 .
313 . 53 ALA HB H 1.344 0.02 .
314 . 54 THR N N 114.942 0.008 .
315 . 54 THR H H 7.556 0.001 .
316 . 54 THR HA H 3.552 0.005 .
317 . 54 THR HB H 3.984 0.002 .
318 . 54 THR HG2 H 0.874 0.004 .
319 . 55 LEU N N 120.299 0.2 .
320 . 55 LEU H H 8.097 0.004 .
321 . 55 LEU HA H 3.698 0.002 .
322 . 55 LEU HB2 H 1.631 0.003 .
323 . 55 LEU HB3 H 0.926 0.004 .
324 . 55 LEU HG H 1.251 0.001 .
325 . 55 LEU HD2 H 0.458 0.003 .
326 . 56 LYS N N 120.127 0.2 .
327 . 56 LYS H H 8.259 0.001 .
328 . 56 LYS HA H 3.870 0.005 .
329 . 56 LYS HB2 H 1.869 0.003 .
330 . 56 LYS HB3 H 1.712 0.012 .
331 . 56 LYS HG2 H 1.610 0.02 .
332 . 56 LYS HG3 H 1.351 0.004 .
333 . 56 LYS HD2 H 1.553 0.012 .
334 . 57 LYS N N 121.336 0.2 .
335 . 57 LYS H H 7.608 0.002 .
336 . 57 LYS HA H 4.069 0.007 .
337 . 57 LYS HB2 H 2.068 0.007 .
338 . 57 LYS HB3 H 1.880 0.005 .
339 . 57 LYS HG2 H 1.813 0.002 .
340 . 57 LYS HG3 H 1.388 0.001 .
341 . 57 LYS HD2 H 1.618 0.014 .
342 . 57 LYS HE2 H 2.842 0.014 .
343 . 58 THR N N 107.521 0.2 .
344 . 58 THR H H 7.482 0.004 .
345 . 58 THR HA H 4.067 0.005 .
346 . 58 THR HB H 3.978 0.008 .
347 . 58 THR HG2 H 1.171 0.003 .
348 . 58 THR HG1 H 4.340 0.005 .
349 . 59 GLY N N 108.730 0.2 .
350 . 59 GLY H H 7.823 0.002 .
351 . 59 GLY HA2 H 4.132 0.002 .
352 . 59 GLY HA3 H 3.702 0.003 .
353 . 60 LYS N N 118.745 0.2 .
354 . 60 LYS H H 7.282 0.001 .
355 . 60 LYS HA H 4.591 0.001 .
356 . 60 LYS HB2 H 1.740 0.001 .
357 . 60 LYS HB3 H 1.369 0.002 .
358 . 60 LYS HG2 H 1.126 0.003 .
359 . 60 LYS HG3 H 1.184 0.008 .
360 . 60 LYS HD2 H 1.546 0.014 .
361 . 60 LYS HD3 H 1.461 0.02 .
362 . 60 LYS HE2 H 2.969 0.011 .
363 . 60 LYS HE3 H 2.873 0.02 .
364 . 61 THR N N 119.091 0.2 .
365 . 61 THR H H 8.775 0.002 .
366 . 61 THR HA H 4.030 0.004 .
367 . 61 THR HB H 3.915 0.005 .
368 . 61 THR HG2 H 1.128 0.02 .
369 . 62 VAL N N 128.761 0.2 .
370 . 62 VAL H H 8.445 0.005 .
371 . 62 VAL HA H 5.180 0.003 .
372 . 62 VAL HB H 1.694 0.007 .
373 . 62 VAL HG1 H 0.883 0.003 .
374 . 62 VAL HG2 H 0.748 0.005 .
375 . 63 SER N N 120.399 0.2 .
376 . 63 SER H H 8.998 0.001 .
377 . 63 SER HA H 4.764 0.008 .
378 . 63 SER HB2 H 3.766 0.002 .
379 . 63 SER HB3 H 3.691 0.003 .
380 . 64 TYR N N 126.066 0.060 .
381 . 64 TYR H H 9.291 0.005 .
382 . 64 TYR HA H 4.472 0.004 .
383 . 64 TYR HB2 H 2.857 0.011 .
384 . 64 TYR HE1 H 6.609 0.002 .
385 . 64 TYR HD1 H 6.364 0.02 .
386 . 65 LEU N N 129.451 0.2 .
387 . 65 LEU H H 8.196 0.007 .
388 . 65 LEU HA H 4.194 0.005 .
389 . 65 LEU HB2 H 1.245 0.001 .
390 . 65 LEU HG H 1.346 0.002 .
391 . 65 LEU HD1 H 0.650 0.02 .
392 . 65 LEU HD2 H 0.668 0.001 .
393 . 66 GLY N N 106.140 0.2 .
394 . 66 GLY H H 5.810 0.001 .
395 . 66 GLY HA2 H 3.887 0.003 .
396 . 66 GLY HA3 H 3.281 0.003 .
397 . 67 LEU N N 120.127 0.2 .
398 . 67 LEU H H 7.852 0.001 .
399 . 67 LEU HA H 4.640 0.003 .
400 . 67 LEU HB2 H 1.509 0.009 .
401 . 67 LEU HB3 H 1.445 0.006 .
402 . 67 LEU HG H 1.486 0.005 .
403 . 67 LEU HD1 H 0.729 0.001 .
404 . 67 LEU HD2 H 0.665 0.009 .
405 . 68 GLU N N 124.616 0.2 .
406 . 68 GLU H H 8.395 0.02 .
407 . 68 GLU HA H 4.181 0.013 .
408 . 68 GLU HB2 H 1.882 0.004 .
409 . 68 GLU HB3 H 1.757 0.001 .
410 . 68 GLU HG2 H 2.150 0.009 .
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