data_4425
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Solution structure of apo-biotinyl domain from acetyl coenzyme A carboxylase of
Escherichia coli determined by triple-resonance NMR spectroscopy
;
_BMRB_accession_number 4425
_BMRB_flat_file_name bmr4425.str
_Entry_type original
_Submission_date 1999-09-29
_Accession_date 1999-09-30
_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 ROBERTS E. L. .
2 SHU N. . .
3 HOWARD M. J. .
4 BROADHURST R. W. .
5 CHAPMAN-SMITH A. . .
6 WALLACE J. C. .
7 MORRIS T. . .
8 CRONAN J. E. .
9 PERHAM R. N. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 449
"13C chemical shifts" 267
"15N chemical shifts" 82
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
1999-12-23 original author .
stop_
_Original_release_date 1999-12-23
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
SOLUTION STRUCTURES OF APO- AND HOLO-BIOTINYL DOMAINS FROM ACETYL COENZYME A
CARBOXYLASE OF ESCHERICHIA COLI DETERMINED BY TRIPLE-RESONANCE NMR SPECTROSCOP
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code 99230195
_PubMed_ID ?
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 ROBERTS E. L. .
2 SHU N. . .
3 HOWARD M. J. .
4 BROADHURST R. W. .
5 CHAPMAN-SMITH A. . .
6 WALLACE J. C. .
7 MORRIS T. . .
8 CRONAN J. E. .
9 PERHAM R. N. .
stop_
_Journal_abbreviation Biochemistry
_Journal_volume 38
_Journal_issue .
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 5045
_Page_last 5053
_Year 1999
_Details .
loop_
_Keyword
BIOTIN
'BIOTINYL DOMAIN'
'ACETYL COA CARBOXYLASE'
'SWINGING ARM'
'NMR SPECTROSCOPY'
'PROTEIN STRUCTURE'
stop_
save_
##################################
# Molecular system description #
##################################
save_system_acc
_Saveframe_category molecular_system
_Mol_system_name 'ACETYL-COA CARBOXYLASE'
_Abbreviation_common acc
_Enzyme_commission_number 6.4.1.2
loop_
_Mol_system_component_name
_Mol_label
'acc biotinyl domain' $acc
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state monomer
_System_paramagnetic no
_System_thiol_state 'fully reduced'
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_acc
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common 'ACETYL-COA CARBOXYLASE'
_Name_variant none
_Abbreviation_common acc
_Molecular_mass .
_Mol_thiol_state 'fully reduced'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 82
_Mol_residue_sequence
;
AAEISGHIVRSPMVGTFYRT
PSPDAKAFIEVGQKVNVGDT
LCIVEAMKMMNQIEADKSGT
VKAILVESGQPVEFDEPLVV
IE
;
loop_
_Residue_seq_code
_Residue_label
1 ALA 2 ALA 3 GLU 4 ILE 5 SER
6 GLY 7 HIS 8 ILE 9 VAL 10 ARG
11 SER 12 PRO 13 MET 14 VAL 15 GLY
16 THR 17 PHE 18 TYR 19 ARG 20 THR
21 PRO 22 SER 23 PRO 24 ASP 25 ALA
26 LYS 27 ALA 28 PHE 29 ILE 30 GLU
31 VAL 32 GLY 33 GLN 34 LYS 35 VAL
36 ASN 37 VAL 38 GLY 39 ASP 40 THR
41 LEU 42 CYS 43 ILE 44 VAL 45 GLU
46 ALA 47 MET 48 LYS 49 MET 50 MET
51 ASN 52 GLN 53 ILE 54 GLU 55 ALA
56 ASP 57 LYS 58 SER 59 GLY 60 THR
61 VAL 62 LYS 63 ALA 64 ILE 65 LEU
66 VAL 67 GLU 68 SER 69 GLY 70 GLN
71 PRO 72 VAL 73 GLU 74 PHE 75 ASP
76 GLU 77 PRO 78 LEU 79 VAL 80 VAL
81 ILE 82 GLU
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-07-15
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 4426 "ACETYL-COA CARBOXYLASE" 100.00 82 100.00 100.00 3.68e-51
PDB 1A6X "Structure Of The Apo-Biotin Carboxyl Carrier Protein (Apo- Bccp87) Of Escherichia Coli Acetyl-Coa Carboxylase, Nmr, 49 Structur" 100.00 87 100.00 100.00 3.45e-51
PDB 1BDO "Structure Of The Biotinyl Domain Of Acetyl-Coenzyme A Carboxylase Determined By Mad Phasing" 97.56 80 100.00 100.00 8.65e-50
PDB 2BDO "Solution Structure Of Holo-Biotinyl Domain From Acetyl Coenzyme A Carboxylase Of Escherichia Coli Determined By Triple-Resonanc" 97.56 80 100.00 100.00 8.65e-50
PDB 3BDO "Solution Structure Of Apo-Biotinyl Domain From Acetyl Coenzyme A Carboxylase Of Escherichia Coli Determined By Triple-Resonance" 98.78 82 100.00 100.00 1.77e-50
PDB 4HR7 "Crystal Structure Of Biotin Carboxyl Carrier Protein-biotin Carboxylase Complex From E.coli" 100.00 176 100.00 100.00 7.27e-51
DBJ BAB37550 "acetylCoA carboxylase BCCP subunit [Escherichia coli O157:H7 str. Sakai]" 100.00 156 100.00 100.00 3.75e-51
DBJ BAE77296 "acetyl CoA carboxylase, BCCP subunit [Escherichia coli str. K12 substr. W3110]" 100.00 156 100.00 100.00 3.75e-51
DBJ BAG79060 "acetyl-CoA carboxylase biotin carboxyl carrier protein subunit [Escherichia coli SE11]" 100.00 156 100.00 100.00 3.75e-51
DBJ BAI27525 "acetyl CoA carboxylase, BCCP subunit [Escherichia coli O26:H11 str. 11368]" 100.00 156 100.00 100.00 4.19e-51
DBJ BAI32704 "acetyl CoA carboxylase, BCCP subunit [Escherichia coli O103:H2 str. 12009]" 100.00 156 100.00 100.00 3.75e-51
EMBL CAA32933 "unnamed protein product [Escherichia coli K-12]" 100.00 156 100.00 100.00 3.75e-51
EMBL CAD07894 "biotin carboxyl carrier protein [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 100.00 156 98.78 100.00 1.34e-50
EMBL CAP77706 "biotin carboxyl carrier protein of acetyl-CoA [Escherichia coli LF82]" 100.00 156 100.00 100.00 3.75e-51
EMBL CAQ33581 "biotin carboxyl carrier protein [Escherichia coli BL21(DE3)]" 100.00 156 100.00 100.00 3.75e-51
EMBL CAQ90726 "acetyl CoA carboxylase, BCCP subunit [Escherichia fergusonii ATCC 35469]" 100.00 156 100.00 100.00 3.75e-51
GB AAA23408 "biotin carboxyl carrier protein [Escherichia coli]" 100.00 156 100.00 100.00 3.75e-51
GB AAA23744 "biotin carboxyl carrier protein (fabE) [Escherichia coli]" 100.00 156 100.00 100.00 3.75e-51
GB AAA23745 "biotin carboxyl carrier protein [Escherichia coli]" 100.00 156 100.00 100.00 3.75e-51
GB AAA58058 "biotin carboxyl carrier protein [Escherichia coli str. K-12 substr. MG1655]" 100.00 156 100.00 100.00 3.75e-51
GB AAC76287 "acetyl CoA carboxylase, BCCP subunit [Escherichia coli str. K-12 substr. MG1655]" 100.00 156 100.00 100.00 3.75e-51
PIR AH0912 "biotin carboxyl carrier protein [imported] - Salmonella enterica subsp. enterica serovar Typhi (strain CT18)" 100.00 156 98.78 100.00 1.34e-50
REF NP_312154 "acetyl-CoA carboxylase biotin carboxyl carrier protein subunit [Escherichia coli O157:H7 str. Sakai]" 100.00 156 100.00 100.00 3.75e-51
REF NP_417721 "acetyl CoA carboxylase, BCCP subunit [Escherichia coli str. K-12 substr. MG1655]" 100.00 156 100.00 100.00 3.75e-51
REF NP_457755 "biotin carboxyl carrier protein [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 100.00 156 98.78 100.00 1.34e-50
REF NP_462289 "acetyl-CoA carboxylase biotin carboxyl carrier protein subunit [Salmonella enterica subsp. enterica serovar Typhimurium str. LT" 100.00 156 98.78 100.00 1.34e-50
REF NP_709050 "acetyl-CoA carboxylase biotin carboxyl carrier protein subunit [Shigella flexneri 2a str. 301]" 100.00 156 100.00 100.00 3.75e-51
SP P0ABD8 "RecName: Full=Biotin carboxyl carrier protein of acetyl-CoA carboxylase; Short=BCCP" 100.00 156 100.00 100.00 3.75e-51
SP P0ABD9 "RecName: Full=Biotin carboxyl carrier protein of acetyl-CoA carboxylase; Short=BCCP" 100.00 156 100.00 100.00 3.75e-51
SP P0ABE0 "RecName: Full=Biotin carboxyl carrier protein of acetyl-CoA carboxylase; Short=BCCP" 100.00 156 100.00 100.00 3.75e-51
SP P0ABE1 "RecName: Full=Biotin carboxyl carrier protein of acetyl-CoA carboxylase; Short=BCCP" 100.00 156 100.00 100.00 3.75e-51
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
_Strain
_Plasmid
$acc 'E. coli' 562 Eubacteria . Escherichia coli BL21(DE3) PTM53
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
$acc 'recombinant technology' 'Escherichia coli' Escherichia coli BL21(DE3) .
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
$acc 3.0 mM '[U-100% 13C; U-100% 15N]'
'sodium phosphate' 20 mM .
stop_
save_
save_sample_2
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$acc 3.0 mM '[U-100% 15N]'
'sodium phosphate' 20 mM .
stop_
save_
save_sample_3
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$acc 3.0 mM .
'sodium phosphate' 20 mM .
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model AMX
_Field_strength 500
_Details .
save_
save_NMR_spectrometer2
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model AMX
_Field_strength 600
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_DQF-COSY_1
_Saveframe_category NMR_applied_experiment
_Experiment_name DQF-COSY
_Sample_label .
save_
save_NOESY_2
_Saveframe_category NMR_applied_experiment
_Experiment_name NOESY
_Sample_label .
save_
save_15N-1H-HSQC_3
_Saveframe_category NMR_applied_experiment
_Experiment_name 15N-1H-HSQC
_Sample_label .
save_
save_HNHA_4
_Saveframe_category NMR_applied_experiment
_Experiment_name HNHA
_Sample_label .
save_
save_HNHB_5
_Saveframe_category NMR_applied_experiment
_Experiment_name HNHB
_Sample_label .
save_
save_15N-NOESY-HMQC_6
_Saveframe_category NMR_applied_experiment
_Experiment_name 15N-NOESY-HMQC
_Sample_label .
save_
save_15N-TOCSY-HMQC_7
_Saveframe_category NMR_applied_experiment
_Experiment_name 15N-TOCSY-HMQC
_Sample_label .
save_
save_HNCACB_8
_Saveframe_category NMR_applied_experiment
_Experiment_name HNCACB
_Sample_label .
save_
save_13C-NOESY-HSQC_9
_Saveframe_category NMR_applied_experiment
_Experiment_name 13C-NOESY-HSQC
_Sample_label .
save_
save_HCCH-TOCSY_10
_Saveframe_category NMR_applied_experiment
_Experiment_name HCCH-TOCSY
_Sample_label .
save_
save_NMR_spec_expt__0_1
_Saveframe_category NMR_applied_experiment
_Experiment_name DQF-COSY
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_2
_Saveframe_category NMR_applied_experiment
_Experiment_name NOESY
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_3
_Saveframe_category NMR_applied_experiment
_Experiment_name 15N-1H-HSQC
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_4
_Saveframe_category NMR_applied_experiment
_Experiment_name HNHA
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_5
_Saveframe_category NMR_applied_experiment
_Experiment_name HNHB
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_6
_Saveframe_category NMR_applied_experiment
_Experiment_name 15N-NOESY-HMQC
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_7
_Saveframe_category NMR_applied_experiment
_Experiment_name 15N-TOCSY-HMQC
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_8
_Saveframe_category NMR_applied_experiment
_Experiment_name HNCACB
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_9
_Saveframe_category NMR_applied_experiment
_Experiment_name 13C-NOESY-HSQC
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_10
_Saveframe_category NMR_applied_experiment
_Experiment_name HCCH-TOCSY
_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 6.8 0.2 n/a
temperature 303 1 K
'ionic strength' 20 . mM
pressure 1 . atm
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chem_shift_ref
_Saveframe_category chemical_shift_reference
_Details .
loop_
_Mol_common_name
_Atom_type
_Atom_isotope_number
_Atom_group
_Chem_shift_units
_Chem_shift_value
_Reference_method
_Reference_type
_External_reference_sample_geometry
_External_reference_location
_External_reference_axis
_Indirect_shift_ratio
DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0
DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118
DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530
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_chem_shift_set_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Sample_label
$sample_1
$sample_2
$sample_3
stop_
_Sample_conditions_label $sample_cond_1
_Chem_shift_reference_set_label $chem_shift_ref
_Mol_system_component_name 'acc biotinyl domain'
_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 ALA H H 8.285 0.01 1
2 . 1 ALA HA H 4.331 0.01 1
3 . 1 ALA HB H 1.449 0.01 1
4 . 1 ALA CA C 52.716 0.15 1
5 . 1 ALA CB C 19.358 0.15 1
6 . 1 ALA N N 122.875 0.20 1
7 . 2 ALA H H 8.211 0.01 1
8 . 2 ALA HA H 4.306 0.01 1
9 . 2 ALA HB H 1.429 0.01 1
10 . 2 ALA CA C 52.821 0.15 1
11 . 2 ALA CB C 19.488 0.15 1
12 . 2 ALA N N 122.025 0.20 1
13 . 3 GLU H H 8.312 0.01 1
14 . 3 GLU HA H 4.354 0.01 1
15 . 3 GLU CA C 56.560 0.15 1
16 . 3 GLU N N 119.098 0.20 1
17 . 4 ILE H H 8.078 0.01 1
18 . 4 ILE HA H 4.221 0.01 1
19 . 4 ILE HB H 1.887 0.01 1
20 . 4 ILE HG12 H 1.534 0.01 2
21 . 4 ILE HG13 H 1.185 0.01 2
22 . 4 ILE HG2 H 0.906 0.01 1
23 . 4 ILE HD1 H 0.862 0.01 1
24 . 4 ILE CA C 61.468 0.15 1
25 . 4 ILE CB C 39.116 0.15 1
26 . 4 ILE CG1 C 27.473 0.15 1
27 . 4 ILE CG2 C 17.922 0.15 1
28 . 4 ILE CD1 C 13.395 0.15 1
29 . 4 ILE N N 121.338 0.20 1
30 . 5 SER H H 8.301 0.01 1
31 . 5 SER HA H 4.572 0.01 1
32 . 5 SER HB2 H 3.909 0.01 1
33 . 5 SER HB3 H 3.909 0.01 1
34 . 5 SER CA C 58.259 0.15 1
35 . 5 SER CB C 64.264 0.15 1
36 . 5 SER N N 119.407 0.20 1
37 . 6 GLY H H 8.108 0.01 1
38 . 6 GLY HA2 H 4.073 0.01 2
39 . 6 GLY HA3 H 3.997 0.01 2
40 . 6 GLY CA C 44.484 0.15 1
41 . 6 GLY N N 108.692 0.20 1
42 . 7 HIS H H 8.849 0.01 1
43 . 7 HIS HA H 4.850 0.01 1
44 . 7 HIS HB2 H 3.470 0.01 2
45 . 7 HIS HB3 H 3.166 0.01 2
46 . 7 HIS HD2 H 6.683 0.01 1
47 . 7 HIS HE1 H 8.621 0.01 1
48 . 7 HIS CA C 55.450 0.15 1
49 . 7 HIS CB C 29.421 0.15 1
50 . 7 HIS CD2 C 119.148 0.15 1
51 . 7 HIS CE1 C 137.608 0.15 1
52 . 7 HIS N N 119.098 0.20 1
53 . 8 ILE H H 8.503 0.01 1
54 . 8 ILE HA H 4.441 0.01 1
55 . 8 ILE HB H 1.680 0.01 1
56 . 8 ILE HG12 H 1.627 0.01 2
57 . 8 ILE HG13 H 0.943 0.01 2
58 . 8 ILE HG2 H 0.652 0.01 1
59 . 8 ILE HD1 H 0.795 0.01 1
60 . 8 ILE CA C 60.796 0.15 1
61 . 8 ILE CB C 39.353 0.15 1
62 . 8 ILE CG1 C 28.416 0.15 1
63 . 8 ILE CG2 C 18.709 0.15 1
64 . 8 ILE CD1 C 13.405 0.15 1
65 . 8 ILE N N 127.555 0.20 1
66 . 9 VAL H H 9.026 0.01 1
67 . 9 VAL HA H 4.100 0.01 1
68 . 9 VAL HB H 1.957 0.01 1
69 . 9 VAL HG1 H 1.039 0.01 2
70 . 9 VAL HG2 H 0.890 0.01 2
71 . 9 VAL CA C 62.474 0.15 1
72 . 9 VAL CB C 32.726 0.15 1
73 . 9 VAL CG1 C 20.928 0.15 2
74 . 9 VAL CG2 C 20.585 0.15 2
75 . 9 VAL N N 128.048 0.20 1
76 . 10 ARG H H 8.843 0.01 1
77 . 10 ARG HA H 4.824 0.01 1
78 . 10 ARG HB2 H 1.415 0.01 2
79 . 10 ARG HB3 H 1.130 0.01 2
80 . 10 ARG HG2 H 1.407 0.01 2
81 . 10 ARG HG3 H 0.931 0.01 2
82 . 10 ARG HD2 H 3.022 0.01 2
83 . 10 ARG HD3 H 2.953 0.01 2
84 . 10 ARG CA C 54.376 0.15 1
85 . 10 ARG CB C 33.104 0.15 1
86 . 10 ARG CG C 29.960 0.15 1
87 . 10 ARG CD C 42.964 0.15 1
88 . 10 ARG N N 128.28 0.20 1
89 . 11 SER H H 8.516 0.01 1
90 . 11 SER HA H 4.538 0.01 1
91 . 11 SER HB2 H 4.536 0.01 2
92 . 11 SER HB3 H 3.833 0.01 2
93 . 11 SER CA C 56.315 0.15 1
94 . 11 SER CB C 64.786 0.15 1
95 . 11 SER N N 112.687 0.20 1
96 . 12 PRO HA H 4.879 0.01 1
97 . 12 PRO HB2 H 2.390 0.01 2
98 . 12 PRO HB3 H 2.301 0.01 2
99 . 12 PRO HG2 H 2.274 0.01 2
100 . 12 PRO HG3 H 1.897 0.01 2
101 . 12 PRO HD2 H 4.136 0.01 2
102 . 12 PRO HD3 H 3.813 0.01 2
103 . 12 PRO CA C 63.555 0.15 1
104 . 12 PRO CB C 32.125 0.15 1
105 . 12 PRO CG C 26.697 0.15 1
106 . 12 PRO CD C 50.886 0.15 1
107 . 13 MET H H 7.847 0.01 1
108 . 13 MET HA H 4.988 0.01 1
109 . 13 MET HB2 H 2.267 0.01 2
110 . 13 MET HB3 H 2.022 0.01 2
111 . 13 MET HG2 H 2.256 0.01 2
112 . 13 MET HG3 H 2.161 0.01 2
113 . 13 MET CA C 55.420 0.15 1
114 . 13 MET CB C 35.193 0.15 1
115 . 13 MET CG C 30.564 0.15 1
116 . 13 MET N N 114.323 0.20 1
117 . 14 VAL H H 8.172 0.01 1
118 . 14 VAL HA H 4.410 0.01 1
119 . 14 VAL HB H 2.044 0.01 1
120 . 14 VAL HG1 H 1.252 0.01 2
121 . 14 VAL HG2 H 1.150 0.01 2
122 . 14 VAL CA C 61.815 0.15 1
123 . 14 VAL CB C 32.989 0.15 1
124 . 14 VAL CG1 C 23.124 0.15 2
125 . 14 VAL CG2 C 21.444 0.15 2
126 . 14 VAL N N 120.807 0.20 1
127 . 15 GLY H H 8.010 0.01 1
128 . 15 GLY HA2 H 4.244 0.01 1
129 . 15 GLY HA3 H 4.244 0.01 1
130 . 15 GLY CA C 46.548 0.15 1
131 . 15 GLY N N 112.139 0.20 1
132 . 16 THR H H 9.082 0.01 1
133 . 16 THR HA H 4.729 0.01 1
134 . 16 THR HB H 4.040 0.01 1
135 . 16 THR HG2 H 0.817 0.01 1
136 . 16 THR CA C 62.967 0.15 1
137 . 16 THR CB C 70.499 0.15 1
138 . 16 THR CG2 C 21.660 0.15 1
139 . 16 THR N N 119.711 0.20 1
140 . 17 PHE H H 8.798 0.01 1
141 . 17 PHE HA H 5.004 0.01 1
142 . 17 PHE HB2 H 3.134 0.01 2
143 . 17 PHE HB3 H 2.995 0.01 2
144 . 17 PHE HD1 H 7.034 0.01 1
145 . 17 PHE HD2 H 7.034 0.01 1
146 . 17 PHE HE1 H 7.321 0.01 1
147 . 17 PHE HE2 H 7.321 0.01 1
148 . 17 PHE HZ H 6.872 0.01 1
149 . 17 PHE CA C 58.116 0.15 1
150 . 17 PHE CB C 42.399 0.15 1
151 . 17 PHE CD1 C 131.901 0.15 1
152 . 17 PHE CD2 C 131.901 0.15 1
153 . 17 PHE CE1 C 131.725 0.15 1
154 . 17 PHE CE2 C 131.725 0.15 1
155 . 17 PHE CZ C 127.373 0.15 1
156 . 17 PHE N N 129.107 0.20 1
157 . 18 TYR H H 8.912 0.01 1
158 . 18 TYR HA H 4.859 0.01 1
159 . 18 TYR HB2 H 3.271 0.01 2
160 . 18 TYR HB3 H 2.494 0.01 2
161 . 18 TYR HD1 H 7.079 0.01 1
162 . 18 TYR HD2 H 7.079 0.01 1
163 . 18 TYR HE1 H 6.816 0.01 1
164 . 18 TYR HE2 H 6.816 0.01 1
165 . 18 TYR CA C 58.349 0.15 1
166 . 18 TYR CB C 43.288 0.15 1
167 . 18 TYR CD1 C 133.257 0.15 1
168 . 18 TYR CD2 C 133.257 0.15 1
169 . 18 TYR CE1 C 117.834 0.15 1
170 . 18 TYR CE2 C 117.834 0.15 1
171 . 18 TYR N N 122.123 0.20 1
172 . 19 ARG H H 8.565 0.01 1
173 . 19 ARG HA H 4.264 0.01 1
174 . 19 ARG HB2 H 2.214 0.01 2
175 . 19 ARG HB3 H 2.083 0.01 2
176 . 19 ARG HG2 H 2.314 0.01 2
177 . 19 ARG HG3 H 1.830 0.01 2
178 . 19 ARG HD2 H 3.862 0.01 2
179 . 19 ARG HD3 H 3.494 0.01 2
180 . 19 ARG CA C 55.633 0.15 1
181 . 19 ARG CB C 31.824 0.15 1
182 . 19 ARG CG C 27.168 0.15 1
183 . 19 ARG CD C 42.035 0.15 1
184 . 19 ARG N N 117.199 0.20 1
185 . 20 THR H H 7.556 0.01 1
186 . 20 THR HA H 4.446 0.01 1
187 . 20 THR HB H 4.093 0.01 1
188 . 20 THR HG2 H 1.042 0.01 1
189 . 20 THR CA C 57.099 0.15 1
190 . 20 THR CB C 70.039 0.15 1
191 . 20 THR CG2 C 21.858 0.15 1
192 . 20 THR N N 108.607 0.20 1
193 . 21 PRO HA H 4.315 0.01 1
194 . 21 PRO HB2 H 2.288 0.01 2
195 . 21 PRO HB3 H 2.053 0.01 2
196 . 21 PRO HG2 H 1.907 0.01 2
197 . 21 PRO HG3 H 1.769 0.01 2
198 . 21 PRO HD2 H 3.509 0.01 2
199 . 21 PRO HD3 H 2.341 0.01 2
200 . 21 PRO CA C 63.837 0.15 1
201 . 21 PRO CB C 31.766 0.15 1
202 . 21 PRO CG C 26.608 0.15 1
203 . 21 PRO CD C 49.977 0.15 1
204 . 22 SER H H 7.179 0.01 1
205 . 22 SER HA H 4.646 0.01 1
206 . 22 SER HB2 H 3.984 0.01 2
207 . 22 SER HB3 H 3.789 0.01 2
208 . 22 SER CA C 56.750 0.15 1
209 . 22 SER CB C 63.257 0.15 1
210 . 22 SER N N 111.875 0.20 1
211 . 23 PRO HA H 4.327 0.01 1
212 . 23 PRO HB2 H 2.404 0.01 2
213 . 23 PRO HB3 H 1.907 0.01 2
214 . 23 PRO HG2 H 2.071 0.01 2
215 . 23 PRO HG3 H 1.933 0.01 2
216 . 23 PRO CA C 65.748 0.15 1
217 . 23 PRO CB C 32.125 0.15 1
218 . 23 PRO CG C 27.768 0.15 1
219 . 24 ASP H H 8.300 0.01 1
220 . 24 ASP HA H 4.666 0.01 1
221 . 24 ASP HB2 H 2.735 0.01 1
222 . 24 ASP HB3 H 2.735 0.01 1
223 . 24 ASP CA C 53.768 0.15 1
224 . 24 ASP CB C 40.706 0.15 1
225 . 24 ASP N N 113.794 0.20 1
226 . 25 ALA H H 7.353 0.01 1
227 . 25 ALA HA H 4.538 0.01 1
228 . 25 ALA HB H 1.357 0.01 1
229 . 25 ALA CA C 51.037 0.15 1
230 . 25 ALA CB C 22.333 0.15 1
231 . 25 ALA N N 122.675 0.20 1
232 . 26 LYS H H 8.073 0.01 1
233 . 26 LYS HA H 4.205 0.01 1
234 . 26 LYS HG2 H 1.547 0.01 1
235 . 26 LYS HG3 H 1.547 0.01 1
236 . 26 LYS HD2 H 1.742 0.01 1
237 . 26 LYS HD3 H 1.742 0.01 1
238 . 26 LYS HE2 H 3.086 0.01 1
239 . 26 LYS HE3 H 3.086 0.01 1
240 . 26 LYS CA C 56.008 0.15 1
241 . 26 LYS CG C 24.744 0.15 1
242 . 26 LYS CD C 29.212 0.15 1
243 . 26 LYS CE C 42.346 0.15 1
244 . 26 LYS N N 118.575 0.20 1
245 . 27 ALA H H 8.471 0.01 1
246 . 27 ALA HA H 4.034 0.01 1
247 . 27 ALA HB H 1.523 0.01 1
248 . 27 ALA CA C 52.493 0.15 1
249 . 27 ALA CB C 19.388 0.15 1
250 . 27 ALA N N 122.664 0.20 1
251 . 28 PHE H H 7.448 0.01 1
252 . 28 PHE HA H 4.260 0.01 1
253 . 28 PHE HB2 H 3.445 0.01 2
254 . 28 PHE HB3 H 2.680 0.01 2
255 . 28 PHE HD1 H 7.209 0.01 1
256 . 28 PHE HD2 H 7.209 0.01 1
257 . 28 PHE HE1 H 7.141 0.01 1
258 . 28 PHE HE2 H 7.141 0.01 1
259 . 28 PHE CA C 61.823 0.15 1
260 . 28 PHE CB C 40.410 0.15 1
261 . 28 PHE CD1 C 132.217 0.15 1
262 . 28 PHE CD2 C 132.217 0.15 1
263 . 28 PHE CE1 C 130.797 0.15 1
264 . 28 PHE CE2 C 130.797 0.15 1
265 . 28 PHE N N 117.058 0.20 1
266 . 29 ILE H H 7.677 0.01 1
267 . 29 ILE HA H 5.229 0.01 1
268 . 29 ILE HB H 1.780 0.01 1
269 . 29 ILE HG12 H 1.733 0.01 2
270 . 29 ILE HG13 H 1.571 0.01 2
271 . 29 ILE HG2 H 1.129 0.01 1
272 . 29 ILE HD1 H 1.001 0.01 1
273 . 29 ILE CA C 58.576 0.15 1
274 . 29 ILE CB C 44.454 0.15 1
275 . 29 ILE CG1 C 25.687 0.15 1
276 . 29 ILE CG2 C 20.080 0.15 1
277 . 29 ILE CD1 C 16.422 0.15 1
278 . 29 ILE N N 105.377 0.20 1
279 . 30 GLU H H 7.297 0.01 1
280 . 30 GLU HA H 4.594 0.01 1
281 . 30 GLU HB2 H 2.180 0.01 2
282 . 30 GLU HB3 H 1.763 0.01 2
283 . 30 GLU HG2 H 2.427 0.01 2
284 . 30 GLU HG3 H 2.360 0.01 2
285 . 30 GLU CA C 53.850 0.15 1
286 . 30 GLU CB C 33.497 0.15 1
287 . 30 GLU CG C 34.827 0.15 1
288 . 30 GLU N N 116.397 0.20 1
289 . 31 VAL H H 9.075 0.01 1
290 . 31 VAL HA H 3.448 0.01 1
291 . 31 VAL HB H 2.051 0.01 1
292 . 31 VAL HG1 H 1.073 0.01 2
293 . 31 VAL HG2 H 1.013 0.01 2
294 . 31 VAL CA C 66.244 0.15 1
295 . 31 VAL CB C 31.526 0.15 1
296 . 31 VAL CG1 C 23.105 0.15 2
297 . 31 VAL CG2 C 21.741 0.15 2
298 . 31 VAL N N 121.407 0.20 1
299 . 32 GLY H H 9.326 0.01 1
300 . 32 GLY HA2 H 4.529 0.01 2
301 . 32 GLY HA3 H 3.615 0.01 2
302 . 32 GLY CA C 44.895 0.15 1
303 . 32 GLY N N 115.734 0.20 1
304 . 33 GLN H H 7.903 0.01 1
305 . 33 GLN HA H 4.447 0.01 1
306 . 33 GLN HB2 H 2.453 0.01 2
307 . 33 GLN HB3 H 2.121 0.01 2
308 . 33 GLN HG2 H 2.659 0.01 2
309 . 33 GLN HG3 H 2.505 0.01 2
310 . 33 GLN HE21 H 7.772 0.01 2
311 . 33 GLN HE22 H 7.105 0.01 2
312 . 33 GLN CA C 56.400 0.15 1
313 . 33 GLN CB C 31.592 0.15 1
314 . 33 GLN CG C 33.884 0.15 1
315 . 33 GLN N N 120.988 0.20 1
316 . 33 GLN NE2 N 111.855 0.20 1
317 . 34 LYS H H 8.759 0.01 1
318 . 34 LYS HA H 5.000 0.01 1
319 . 34 LYS HB2 H 1.885 0.01 1
320 . 34 LYS HB3 H 1.885 0.01 1
321 . 34 LYS HG2 H 1.561 0.01 2
322 . 34 LYS HG3 H 1.503 0.01 2
323 . 34 LYS HD2 H 1.741 0.01 1
324 . 34 LYS HD3 H 1.741 0.01 1
325 . 34 LYS HE2 H 3.049 0.01 1
326 . 34 LYS HE3 H 3.049 0.01 1
327 . 34 LYS CA C 56.390 0.15 1
328 . 34 LYS CB C 32.929 0.15 1
329 . 34 LYS CG C 25.348 0.15 1
330 . 34 LYS CD C 29.141 0.15 1
331 . 34 LYS CE C 42.440 0.15 1
332 . 34 LYS N N 124.775 0.20 .
333 . 35 VAL H H 9.257 0.01 1
334 . 35 VAL HA H 4.873 0.01 1
335 . 35 VAL HB H 2.200 0.01 1
336 . 35 VAL HG1 H 0.944 0.01 2
337 . 35 VAL HG2 H 0.867 0.01 2
338 . 35 VAL CA C 59.144 0.15 1
339 . 35 VAL CB C 35.713 0.15 1
340 . 35 VAL CG1 C 22.608 0.15 2
341 . 35 VAL CG2 C 18.814 0.15 2
342 . 35 VAL N N 116.886 0.20 1
343 . 36 ASN H H 9.078 0.01 1
344 . 36 ASN HA H 5.097 0.01 1
345 . 36 ASN HB2 H 2.721 0.01 2
346 . 36 ASN HB3 H 2.658 0.01 2
347 . 36 ASN HD21 H 8.084 0.01 2
348 . 36 ASN HD22 H 6.980 0.01 2
349 . 36 ASN CA C 51.043 0.15 1
350 . 36 ASN CB C 41.811 0.15 1
351 . 36 ASN N N 121.968 0.20 1
352 . 36 ASN ND2 N 115.135 0.20 1
353 . 37 VAL H H 8.113 0.01 1
354 . 37 VAL HA H 3.188 0.01 1
355 . 37 VAL HB H 1.840 0.01 1
356 . 37 VAL HG1 H 0.917 0.01 2
357 . 37 VAL HG2 H 0.901 0.01 2
358 . 37 VAL CA C 65.214 0.15 1
359 . 37 VAL CB C 31.468 0.15 1
360 . 37 VAL CG1 C 21.041 0.15 2
361 . 37 VAL CG2 C 22.405 0.15 2
362 . 37 VAL N N 119.616 0.20 1
363 . 38 GLY H H 8.957 0.01 1
364 . 38 GLY HA2 H 4.506 0.01 2
365 . 38 GLY HA3 H 3.700 0.01 2
366 . 38 GLY CA C 44.778 0.15 1
367 . 38 GLY N N 115.535 0.20 1
368 . 39 ASP H H 8.206 0.01 1
369 . 39 ASP HA H 4.656 0.01 1
370 . 39 ASP HB2 H 2.806 0.01 2
371 . 39 ASP HB3 H 2.690 0.01 2
372 . 39 ASP CA C 55.057 0.15 1
373 . 39 ASP CB C 40.846 0.15 1
374 . 39 ASP N N 121.645 0.20 1
375 . 40 THR H H 8.827 0.01 1
376 . 40 THR HA H 3.904 0.01 1
377 . 40 THR HB H 3.543 0.01 1
378 . 40 THR HG2 H 0.117 0.01 1
379 . 40 THR CA C 65.310 0.15 1
380 . 40 THR CB C 69.084 0.15 1
381 . 40 THR CG2 C 22.027 0.15 1
382 . 40 THR N N 119.735 0.20 1
383 . 41 LEU H H 9.242 0.01 1
384 . 41 LEU HA H 4.538 0.01 1
385 . 41 LEU HB2 H 1.856 0.01 2
386 . 41 LEU HG H 2.005 0.01 1
387 . 41 LEU HD1 H 0.928 0.01 2
388 . 41 LEU HD2 H 0.861 0.01 2
389 . 41 LEU CA C 55.287 0.15 1
390 . 41 LEU CB C 45.221 0.15 1
391 . 41 LEU CG C 26.853 0.15 1
392 . 41 LEU CD1 C 23.800 0.15 2
393 . 41 LEU CD2 C 27.211 0.15 2
394 . 41 LEU N N 122.034 0.20 1
395 . 42 CYS H H 7.517 0.01 1
396 . 42 CYS HA H 4.602 0.01 1
397 . 42 CYS HB2 H 3.256 0.01 2
398 . 42 CYS HB3 H 2.641 0.01 2
399 . 42 CYS CA C 56.15 0.15 1
400 . 42 CYS CB C 29.435 0.15 1
401 . 42 CYS N N 108.354 0.20 1
402 . 43 ILE H H 8.439 0.01 1
403 . 43 ILE HA H 5.185 0.01 1
404 . 43 ILE HB H 1.671 0.01 1
405 . 43 ILE HG12 H 1.540 0.01 2
406 . 43 ILE HG13 H 1.072 0.01 2
407 . 43 ILE HG2 H 0.980 0.01 1
408 . 43 ILE HD1 H 0.996 0.01 1
409 . 43 ILE CA C 58.714 0.15 1
410 . 43 ILE CB C 43.301 0.15 1
411 . 43 ILE CG1 C 28.878 0.15 1
412 . 43 ILE CG2 C 18.624 0.15 1
413 . 43 ILE CD1 C 14.217 0.15 1
414 . 43 ILE N N 117.978 0.20 1
415 . 44 VAL H H 8.742 0.01 1
416 . 44 VAL HA H 4.833 0.01 1
417 . 44 VAL HB H 1.930 0.01 1
418 . 44 VAL HG1 H 1.061 0.01 2
419 . 44 VAL HG2 H 0.665 0.01 2
420 . 44 VAL CA C 62.293 0.15 1
421 . 44 VAL CB C 34.602 0.15 1
422 . 44 VAL CG1 C 22.027 0.15 2
423 . 44 VAL CG2 C 21.449 0.15 2
424 . 44 VAL N N 123.083 0.20 1
425 . 45 GLU H H 9.956 0.01 1
426 . 45 GLU HA H 5.369 0.01 1
427 . 45 GLU HB2 H 2.422 0.01 2
428 . 45 GLU HB3 H 2.137 0.01 2
429 . 45 GLU CA C 55.085 0.15 1
430 . 45 GLU CB C 31.793 0.15 1
431 . 45 GLU N N 131.552 0.20 1
432 . 46 ALA H H 8.828 0.01 1
433 . 46 ALA HA H 4.797 0.01 1
434 . 46 ALA HB H 1.621 0.01 1
435 . 46 ALA CA C 52.617 0.15 1
436 . 46 ALA CB C 22.569 0.15 1
437 . 46 ALA N N 129.488 0.20 1
438 . 47 MET H H 9.573 0.01 1
439 . 47 MET HA H 4.163 0.01 1
440 . 47 MET HG2 H 2.708 0.01 2
441 . 47 MET HG3 H 2.629 0.01 2
442 . 47 MET CA C 56.771 0.15 1
443 . 47 MET CG C 32.834 0.15 1
444 . 47 MET N N 121.792 0.20 1
445 . 48 LYS H H 8.858 0.01 1
446 . 48 LYS HA H 3.917 0.01 1
447 . 48 LYS HB2 H 2.214 0.01 2
448 . 48 LYS HB3 H 2.105 0.01 2
449 . 48 LYS HG2 H 1.425 0.01 2
450 . 48 LYS HD2 H 1.777 0.01 2
451 . 48 LYS HD3 H 1.710 0.01 2
452 . 48 LYS HE2 H 3.064 0.01 1
453 . 48 LYS HE3 H 3.064 0.01 1
454 . 48 LYS CA C 57.862 0.15 1
455 . 48 LYS CB C 30.228 0.15 1
456 . 48 LYS CG C 25.605 0.15 1
457 . 48 LYS CD C 29.090 0.15 1
458 . 48 LYS CE C 42.510 0.15 1
459 . 48 LYS N N 109.703 0.20 1
460 . 49 MET H H 8.100 0.01 1
461 . 49 MET HA H 4.789 0.01 1
462 . 49 MET HB2 H 2.237 0.01 2
463 . 49 MET HB3 H 2.124 0.01 2
464 . 49 MET HG2 H 2.635 0.01 1
465 . 49 MET HG3 H 2.635 0.01 1
466 . 49 MET HE H 2.009 0.01 1
467 . 49 MET CA C 54.692 0.15 1
468 . 49 MET CB C 34.644 0.15 1
469 . 49 MET CG C 32.162 0.15 1
470 . 49 MET CE C 17.413 0.15 1
471 . 49 MET N N 119.296 0.20 1
472 . 50 MET H H 8.749 0.01 1
473 . 50 MET HA H 4.469 0.01 1
474 . 50 MET HB2 H 2.270 0.01 2
475 . 50 MET HB3 H 1.813 0.01 2
476 . 50 MET HG2 H 2.748 0.01 2
477 . 50 MET HG3 H 2.536 0.01 2
478 . 50 MET HE H 1.949 0.01 1
479 . 50 MET CA C 54.473 0.15 1
480 . 50 MET CB C 32.047 0.15 1
481 . 50 MET CG C 32.484 0.15 1
482 . 50 MET CE C 18.136 0.15 1
483 . 50 MET N N 121.990 0.20 1
484 . 51 ASN H H 7.962 0.01 1
485 . 51 ASN HA H 4.803 0.01 1
486 . 51 ASN HB2 H 3.275 0.01 2
487 . 51 ASN HB3 H 2.561 0.01 2
488 . 51 ASN HD21 H 7.231 0.01 2
489 . 51 ASN HD22 H 7.201 0.01 2
490 . 51 ASN CA C 53.912 0.15 1
491 . 51 ASN CB C 39.980 0.15 1
492 . 51 ASN N N 121.848 0.20 1
493 . 51 ASN ND2 N 114.825 0.20 1
494 . 52 GLN H H 9.067 0.01 1
495 . 52 GLN HA H 4.337 0.01 1
496 . 52 GLN HB2 H 2.052 0.01 2
497 . 52 GLN HB3 H 1.935 0.01 2
498 . 52 GLN HG2 H 2.498 0.01 2
499 . 52 GLN HG3 H 2.040 0.01 2
500 . 52 GLN HE21 H 7.559 0.01 2
501 . 52 GLN HE22 H 6.925 0.01 2
502 . 52 GLN CA C 56.638 0.15 1
503 . 52 GLN CB C 28.947 0.15 1
504 . 52 GLN CG C 34.895 0.15 1
505 . 52 GLN N N 123.736 0.20 1
506 . 52 GLN NE2 N 110.935 0.20 1
507 . 53 ILE H H 8.390 0.01 1
508 . 53 ILE HA H 4.327 0.01 1
509 . 53 ILE HB H 2.310 0.01 1
510 . 53 ILE HG12 H 1.477 0.01 2
511 . 53 ILE HG13 H 1.114 0.01 2
512 . 53 ILE HG2 H 0.757 0.01 1
513 . 53 ILE HD1 H 0.678 0.01 1
514 . 53 ILE CA C 59.134 0.15 1
515 . 53 ILE CB C 35.947 0.15 1
516 . 53 ILE CG1 C 28.426 0.15 1
517 . 53 ILE CG2 C 17.524 0.15 1
518 . 53 ILE CD1 C 11.026 0.15 1
519 . 53 ILE N N 125.758 0.20 1
520 . 54 GLU H H 8.811 0.01 1
521 . 54 GLU HA H 5.035 0.01 1
522 . 54 GLU HB2 H 1.865 0.01 2
523 . 54 GLU HB3 H 1.642 0.01 2
524 . 54 GLU HG2 H 2.227 0.01 1
525 . 54 GLU HG3 H 2.227 0.01 1
526 . 54 GLU CA C 53.874 0.15 1
527 . 54 GLU CB C 31.538 0.15 1
528 . 54 GLU CG C 33.917 0.15 1
529 . 54 GLU N N 125.953 0.20 1
530 . 55 ALA H H 9.027 0.01 1
531 . 55 ALA HA H 4.046 0.01 1
532 . 55 ALA HB H 1.595 0.01 1
533 . 55 ALA CA C 53.879 0.15 1
534 . 55 ALA CB C 18.652 0.15 1
535 . 55 ALA N N 121.726 0.20 1
536 . 56 ASP H H 8.704 0.01 1
537 . 56 ASP HA H 4.716 0.01 1
538 . 56 ASP HB2 H 3.071 0.01 2
539 . 56 ASP HB3 H 2.804 0.01 2
540 . 56 ASP CA C 53.129 0.15 1
541 . 56 ASP CB C 39.772 0.15 1
542 . 56 ASP N N 121.451 0.20 1
543 . 57 LYS H H 7.324 0.01 1
544 . 57 LYS HA H 4.232 0.01 1
545 . 57 LYS HB2 H 1.174 0.01 1
546 . 57 LYS HB3 H 1.174 0.01 1
547 . 57 LYS HG2 H 1.274 0.01 2
548 . 57 LYS HG3 H 1.154 0.01 2
549 . 57 LYS HD2 H 1.231 0.01 1
550 . 57 LYS HD3 H 1.231 0.01 1
551 . 57 LYS HE2 H 2.916 0.01 1
552 . 57 LYS HE3 H 2.916 0.01 1
553 . 57 LYS CA C 55.211 0.15 1
554 . 57 LYS CB C 36.459 0.15 1
555 . 57 LYS CG C 24.401 0.15 1
556 . 57 LYS CD C 29.177 0.15 1
557 . 57 LYS CE C 42.281 0.15 1
558 . 57 LYS N N 119.598 0.20 1
559 . 58 SER H H 8.337 0.01 1
560 . 58 SER HA H 4.785 0.01 1
561 . 58 SER HB2 H 4.100 0.01 1
562 . 58 SER HB3 H 4.100 0.01 1
563 . 58 SER CA C 56.882 0.15 1
564 . 58 SER CB C 64.575 0.15 1
565 . 58 SER N N 116.677 0.20 1
566 . 59 GLY H H 8.385 0.01 1
567 . 59 GLY HA2 H 4.329 0.01 2
568 . 59 GLY HA3 H 3.984 0.01 2
569 . 59 GLY CA C 45.953 0.15 1
570 . 59 GLY N N 109.269 0.20 1
571 . 60 THR H H 9.193 0.01 1
572 . 60 THR HA H 4.969 0.01 1
573 . 60 THR HB H 3.970 0.01 1
574 . 60 THR HG2 H 1.086 0.01 1
575 . 60 THR CA C 62.061 0.15 1
576 . 60 THR CB C 70.735 0.15 1
577 . 60 THR CG2 C 21.677 0.15 1
578 . 60 THR N N 118.752 0.20 1
579 . 61 VAL H H 9.134 0.01 1
580 . 61 VAL HA H 3.992 0.01 1
581 . 61 VAL HB H 2.510 0.01 1
582 . 61 VAL HG1 H 1.078 0.01 2
583 . 61 VAL HG2 H 0.862 0.01 2
584 . 61 VAL CA C 64.771 0.15 1
585 . 61 VAL CB C 31.528 0.15 1
586 . 61 VAL CG1 C 22.799 0.15 2
587 . 61 VAL CG2 C 22.288 0.15 2
588 . 61 VAL N N 125.804 0.20 1
589 . 62 LYS H H 9.330 0.01 1
590 . 62 LYS HA H 4.550 0.01 1
591 . 62 LYS HB2 H 1.704 0.01 1
592 . 62 LYS HB3 H 1.704 0.01 1
593 . 62 LYS HG2 H 1.491 0.01 1
594 . 62 LYS HG3 H 1.491 0.01 1
595 . 62 LYS HD2 H 1.697 0.01 1
596 . 62 LYS HD3 H 1.697 0.01 1
597 . 62 LYS HE2 H 3.012 0.01 1
598 . 62 LYS HE3 H 3.012 0.01 1
599 . 62 LYS CA C 56.157 0.15 1
600 . 62 LYS CB C 34.599 0.15 1
601 . 62 LYS CG C 24.636 0.15 1
602 . 62 LYS CD C 28.775 0.15 1
603 . 62 LYS CE C 42.059 0.15 1
604 . 62 LYS N N 132.463 0.20 1
605 . 63 ALA H H 7.668 0.01 1
606 . 63 ALA HA H 4.571 0.01 1
607 . 63 ALA HB H 1.308 0.01 1
608 . 63 ALA CA C 52.465 0.15 1
609 . 63 ALA CB C 22.429 0.15 1
610 . 63 ALA N N 116.590 0.20 1
611 . 64 ILE H H 8.899 0.01 1
612 . 64 ILE HA H 4.472 0.01 1
613 . 64 ILE HB H 1.851 0.01 1
614 . 64 ILE HG12 H 1.531 0.01 2
615 . 64 ILE HG13 H 0.985 0.01 2
616 . 64 ILE HG2 H 1.255 0.01 1
617 . 64 ILE HD1 H 0.943 0.01 1
618 . 64 ILE CA C 62.613 0.15 1
619 . 64 ILE CB C 39.799 0.15 1
620 . 64 ILE CG1 C 28.408 0.15 1
621 . 64 ILE CG2 C 18.354 0.15 1
622 . 64 ILE CD1 C 14.681 0.15 1
623 . 64 ILE N N 122.425 0.20 1
624 . 65 LEU H H 8.373 0.01 1
625 . 65 LEU HA H 4.196 0.01 1
626 . 65 LEU HB2 H 1.655 0.01 2
627 . 65 LEU HB3 H 1.471 0.01 2
628 . 65 LEU HG H 1.246 0.01 1
629 . 65 LEU HD1 H 0.737 0.01 2
630 . 65 LEU HD2 H 0.617 0.01 2
631 . 65 LEU CA C 57.017 0.15 1
632 . 65 LEU CB C 42.528 0.15 1
633 . 65 LEU CG C 27.729 0.15 1
634 . 65 LEU CD1 C 22.607 0.15 2
635 . 65 LEU CD2 C 25.774 0.15 2
636 . 65 LEU N N 123.646 0.20 1
637 . 66 VAL H H 6.714 0.01 1
638 . 66 VAL HA H 4.170 0.01 1
639 . 66 VAL HB H 0.380 0.01 1
640 . 66 VAL HG1 H 0.707 0.01 2
641 . 66 VAL HG2 H 0.374 0.01 2
642 . 66 VAL CA C 60.147 0.15 1
643 . 66 VAL CB C 34.867 0.15 1
644 . 66 VAL CG1 C 22.805 0.15 2
645 . 66 VAL CG2 C 21.152 0.15 2
646 . 66 VAL N N 115.605 0.20 1
647 . 67 GLU H H 8.129 0.01 1
648 . 67 GLU HA H 4.598 0.01 1
649 . 67 GLU HB2 H 2.202 0.01 2
650 . 67 GLU HB3 H 1.903 0.01 2
651 . 67 GLU HG2 H 2.488 0.01 2
652 . 67 GLU HG3 H 2.381 0.01 2
653 . 67 GLU CA C 55.204 0.15 1
654 . 67 GLU CB C 31.312 0.15 1
655 . 67 GLU CG C 35.893 0.15 1
656 . 67 GLU N N 123.017 0.20 1
657 . 68 SER H H 9.008 0.01 1
658 . 68 SER HA H 4.455 0.01 1
659 . 68 SER HB2 H 4.264 0.01 2
660 . 68 SER HB3 H 4.048 0.01 2
661 . 68 SER CA C 61.414 0.15 1
662 . 68 SER CB C 63.963 0.15 1
663 . 68 SER N N 115.681 0.20 1
664 . 69 GLY H H 9.713 0.01 1
665 . 69 GLY HA2 H 4.435 0.01 2
666 . 69 GLY HA3 H 3.224 0.01 2
667 . 69 GLY CA C 45.246 0.15 1
668 . 69 GLY N N 114.523 0.20 1
669 . 70 GLN H H 7.774 0.01 1
670 . 70 GLN HA H 4.765 0.01 1
671 . 70 GLN HB2 H 2.257 0.01 2
672 . 70 GLN HB3 H 2.163 0.01 2
673 . 70 GLN HG2 H 2.557 0.01 2
674 . 70 GLN HG3 H 2.409 0.01 2
675 . 70 GLN HE21 H 7.767 0.01 2
676 . 70 GLN HE22 H 7.033 0.01 2
677 . 70 GLN CA C 53.926 0.15 1
678 . 70 GLN CB C 29.527 0.15 1
679 . 70 GLN CG C 34.451 0.15 1
680 . 70 GLN N N 120.268 0.20 1
681 . 70 GLN NE2 N 113.635 0.20 1
682 . 71 PRO HA H 5.120 0.01 1
683 . 71 PRO HB2 H 2.417 0.01 2
684 . 71 PRO HB3 H 2.070 0.01 2
685 . 71 PRO HG2 H 2.234 0.01 2
686 . 71 PRO HG3 H 2.129 0.01 2
687 . 71 PRO HD2 H 4.000 0.01 2
688 . 71 PRO HD3 H 3.833 0.01 2
689 . 71 PRO CA C 62.819 0.15 1
690 . 71 PRO CB C 32.581 0.15 1
691 . 71 PRO CG C 27.570 0.15 1
692 . 71 PRO CD C 51.006 0.15 1
693 . 72 VAL H H 9.187 0.01 1
694 . 72 VAL HA H 5.080 0.01 1
695 . 72 VAL HB H 2.047 0.01 1
696 . 72 VAL HG1 H 0.918 0.01 2
697 . 72 VAL HG2 H 0.908 0.01 2
698 . 72 VAL CA C 58.704 0.15 1
699 . 72 VAL CB C 36.401 0.15 1
700 . 72 VAL CG1 C 19.317 0.15 2
701 . 72 VAL CG2 C 24.321 0.15 2
702 . 72 VAL N N 113.492 0.20 1
703 . 73 GLU H H 8.197 0.01 1
704 . 73 GLU N N 119.901 0.20 1
705 . 74 PHE H H 8.276 0.01 1
706 . 74 PHE HA H 3.711 0.01 1
707 . 74 PHE HB2 H 3.068 0.01 2
708 . 74 PHE HB3 H 2.929 0.01 2
709 . 74 PHE HD1 H 7.065 0.01 1
710 . 74 PHE HD2 H 7.065 0.01 1
711 . 74 PHE HE1 H 7.407 0.01 1
712 . 74 PHE HE2 H 7.407 0.01 1
713 . 74 PHE HZ H 7.372 0.01 1
714 . 74 PHE CA C 60.259 0.15 1
715 . 74 PHE CB C 39.266 0.15 1
716 . 74 PHE CD1 C 131.585 0.15 1
717 . 74 PHE CD2 C 131.585 0.15 1
718 . 74 PHE CE1 C 131.725 0.15 1
719 . 74 PHE CE2 C 131.725 0.15 1
720 . 74 PHE CZ C 130.503 0.15 1
721 . 74 PHE N N 120.169 0.20 1
722 . 75 ASP H H 8.541 0.01 1
723 . 75 ASP HA H 3.994 0.01 1
724 . 75 ASP HB2 H 2.826 0.01 2
725 . 75 ASP HB3 H 2.084 0.01 2
726 . 75 ASP CA C 55.335 0.15 1
727 . 75 ASP CB C 40.287 0.15 1
728 . 75 ASP N N 124.856 0.20 1
729 . 76 GLU H H 7.692 0.01 1
730 . 76 GLU HA H 4.398 0.01 1
731 . 76 GLU HB2 H 2.176 0.01 2
732 . 76 GLU HB3 H 1.848 0.01 2
733 . 76 GLU CA C 55.008 0.15 1
734 . 76 GLU CB C 31.172 0.15 1
735 . 76 GLU N N 121.637 0.20 1
736 . 77 PRO HA H 4.467 0.01 1
737 . 77 PRO HB2 H 2.351 0.01 2
738 . 77 PRO HB3 H 1.959 0.01 2
739 . 77 PRO HG2 H 2.085 0.01 1
740 . 77 PRO HG3 H 2.085 0.01 1
741 . 77 PRO HD2 H 3.863 0.01 2
742 . 77 PRO HD3 H 3.702 0.01 2
743 . 77 PRO CG C 27.627 0.15 1
744 . 77 PRO CD C 50.686 0.15 1
745 . 78 LEU H H 8.957 0.01 1
746 . 78 LEU HA H 4.614 0.01 1
747 . 78 LEU HB2 H 1.852 0.01 2
748 . 78 LEU HB3 H 1.411 0.01 2
749 . 78 LEU HG H 2.031 0.01 1
750 . 78 LEU HD1 H 0.893 0.01 2
751 . 78 LEU HD2 H 0.710 0.01 2
752 . 78 LEU CA C 56.462 0.15 1
753 . 78 LEU CB C 45.657 0.15 1
754 . 78 LEU CG C 26.478 0.15 1
755 . 78 LEU CD1 C 25.906 0.15 2
756 . 78 LEU CD2 C 23.448 0.15 2
757 . 78 LEU N N 120.097 0.20 1
758 . 79 VAL H H 7.383 0.01 1
759 . 79 VAL HA H 4.832 0.01 1
760 . 79 VAL HB H 1.835 0.01 1
761 . 79 VAL HG1 H 1.131 0.01 2
762 . 79 VAL CA C 60.319 0.15 1
763 . 79 VAL CB C 38.394 0.15 1
764 . 79 VAL CG1 C 22.896 0.15 2
765 . 79 VAL N N 115.046 0.20 1
766 . 80 VAL H H 8.688 0.01 1
767 . 80 VAL HA H 4.917 0.01 1
768 . 80 VAL HB H 1.876 0.01 1
769 . 80 VAL HG1 H 0.889 0.01 2
770 . 80 VAL HG2 H 0.860 0.01 2
771 . 80 VAL CA C 61.466 0.15 1
772 . 80 VAL CB C 33.792 0.15 1
773 . 80 VAL CG1 C 21.313 0.15 2
774 . 80 VAL CG2 C 21.544 0.15 2
775 . 80 VAL N N 125.090 0.20 1
776 . 81 ILE H H 9.490 0.01 1
777 . 81 ILE HA H 4.817 0.01 1
778 . 81 ILE HB H 1.603 0.01 1
779 . 81 ILE HG12 H 1.679 0.01 2
780 . 81 ILE HG13 H 0.937 0.01 2
781 . 81 ILE HG2 H 0.677 0.01 1
782 . 81 ILE HD1 H 0.938 0.01 1
783 . 81 ILE CA C 60.150 0.15 1
784 . 81 ILE CB C 42.122 0.15 1
785 . 81 ILE CG1 C 28.400 0.15 1
786 . 81 ILE CG2 C 16.853 0.15 1
787 . 81 ILE CD1 C 14.208 0.15 1
788 . 81 ILE N N 129.575 0.20 1
789 . 82 GLU H H 9.277 0.01 1
790 . 82 GLU HA H 4.550 0.01 1
791 . 82 GLU HB2 H 2.046 0.01 2
792 . 82 GLU HB3 H 1.956 0.01 2
793 . 82 GLU HG2 H 2.350 0.01 2
794 . 82 GLU HG3 H 2.299 0.01 2
795 . 82 GLU CA C 58.086 0.15 1
796 . 82 GLU CB C 33.248 0.15 1
797 . 82 GLU CG C 36.661 0.15 1
798 . 82 GLU N N 132.540 0.20 1
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