data_6599
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Solution Structure of Bacillus subtilis s-BCCP holo-form
;
_BMRB_accession_number 6599
_BMRB_flat_file_name bmr6599.str
_Entry_type original
_Submission_date 2005-04-14
_Accession_date 2005-04-28
_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 Cui Gaofeng . .
2 Xia Bin . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 2
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 446
"13C chemical shifts" 314
"15N chemical shifts" 77
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2007-01-26 original author .
stop_
loop_
_Related_BMRB_accession_number
_Relationship
6600 'simple protein form'
stop_
_Original_release_date 2007-01-26
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
Identification and solution structures of a single-domain biotin/lipoyl
attachment protein from bacillus subtilis
;
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 16699181
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Cui Gaofeng . .
2 Nan Beiyan . .
3 Hu Jicheng . .
4 Wang Yiping . .
5 Jin Changwen . .
6 Xia Bin . .
stop_
_Journal_abbreviation 'J. Biol. Chem.'
_Journal_volume 281
_Journal_issue 29
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 20598
_Page_last 20607
_Year 2006
_Details .
loop_
_Keyword
'Bacillus subtilis'
'single-domain Biotin Carboxyl Carrier Protein'
'solution structure'
stop_
save_
##################################
# Molecular system description #
##################################
save_system_BCCP
_Saveframe_category molecular_system
_Mol_system_name 'Biotin Carboxyl Carrier Protein'
_Abbreviation_common BCCP
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'Biotin Carboxyl Carrier Protein' $s-BCCP
5-(HEXAHYDRO-2-OXO-1H-THIENO[3,4-D]IMIDAZOL-6-YL)PENTANAL $BTI
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state monomer
_System_paramagnetic no
_System_thiol_state 'not present'
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_s-BCCP
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common 'Biotin Carboxyl Carrier Protein'
_Abbreviation_common s-BCCP
_Molecular_mass .
_Mol_thiol_state 'not present'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 72
_Mol_residue_sequence
;
TVSIQMAGNLWKVHVKAGDQ
IEKGQEVAILESMKMEIPIV
ADRSGIVKEVKKKEGDFVNE
GDVLLELSNSTQ
;
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 2 THR 2 3 VAL 3 4 SER 4 5 ILE 5 6 GLN
6 7 MET 7 8 ALA 8 9 GLY 9 10 ASN 10 11 LEU
11 12 TRP 12 13 LYS 13 14 VAL 14 15 HIS 15 16 VAL
16 17 LYS 17 18 ALA 18 19 GLY 19 20 ASP 20 21 GLN
21 22 ILE 22 23 GLU 23 24 LYS 24 25 GLY 25 26 GLN
26 27 GLU 27 28 VAL 28 29 ALA 29 30 ILE 30 31 LEU
31 32 GLU 32 33 SER 33 34 MET 34 35 LYS 35 36 MET
36 37 GLU 37 38 ILE 38 39 PRO 39 40 ILE 40 41 VAL
41 42 ALA 42 43 ASP 43 44 ARG 44 45 SER 45 46 GLY
46 47 ILE 47 48 VAL 48 49 LYS 49 50 GLU 50 51 VAL
51 52 LYS 52 53 LYS 53 54 LYS 54 55 GLU 55 56 GLY
56 57 ASP 57 58 PHE 58 59 VAL 59 60 ASN 60 61 GLU
61 62 GLY 62 63 ASP 63 64 VAL 64 65 LEU 65 66 LEU
66 67 GLU 67 68 LEU 68 69 SER 69 70 ASN 70 71 SER
71 72 THR 72 73 GLN
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 6600 s-BCCP 100.00 72 100.00 100.00 4.74e-42
PDB 1Z6H "Solution Structure Of Bacillus Subtilis Blap Biotinylated- Form" 100.00 72 100.00 100.00 4.74e-42
PDB 1Z7T "Solution Structure Of Bacillus Subtilis Blap Apo-Form" 100.00 72 100.00 100.00 4.74e-42
PDB 2B8F "Solution Structure Of Bacillus Subtilis Blap Apo Form (Energy Minimized Mean Structure)" 100.00 72 100.00 100.00 4.74e-42
PDB 2B8G "Solution Structure Of Bacillus Subtilis Blap Biotinylated- Form (Energy Minimized Mean Structure)" 100.00 72 100.00 100.00 4.74e-42
DBJ BAI85513 "acetyl-CoA carboxylase biotin carboxyl carrier protein subunit [Bacillus subtilis subsp. natto BEST195]" 93.06 67 98.51 98.51 9.92e-38
DBJ BAM52478 "acetyl-CoA carboxylase biotin carboxyl carrierprotein subunit [Bacillus subtilis BEST7613]" 100.00 73 100.00 100.00 5.25e-42
DBJ BAM58054 "acetyl-CoA carboxylase biotin carboxyl carrierprotein subunit [Bacillus subtilis BEST7003]" 100.00 73 100.00 100.00 5.25e-42
DBJ GAK81515 "acyl-CoA carboxylase; biotinylated subunit [Bacillus subtilis Miyagi-4]" 100.00 73 98.61 98.61 2.52e-41
EMBL CAX52627 "acyl-CoA carboxylase; biotinylated subunit [Bacillus subtilis subsp. subtilis str. 168]" 100.00 73 100.00 100.00 5.25e-42
EMBL CEI57017 "biotin/lipoyl attachment protein [Bacillus subtilis]" 100.00 73 100.00 100.00 5.25e-42
EMBL CEJ77441 "biotin/lipoyl attachment protein [Bacillus sp.]" 100.00 73 100.00 100.00 5.25e-42
GB ADV92730 "acetyl-CoA carboxylase biotin carboxyl carrier protein subunit [Bacillus subtilis BSn5]" 100.00 73 98.61 98.61 2.52e-41
GB AEP91001 "putative glutaconyl-CoA decarboxylase activity YngXX [Bacillus subtilis subsp. subtilis str. RO-NN-1]" 100.00 73 97.22 98.61 1.60e-40
GB AFQ57759 "Acyl-CoA carboxylase [Bacillus subtilis QB928]" 100.00 73 100.00 100.00 5.25e-42
GB AGE63668 "propionyl-CoA carboxylase alpha chain [Bacillus subtilis XF-1]" 93.06 67 97.01 98.51 5.46e-37
GB AGG61199 "acyl-CoA carboxylase,biotinylated subunit YngHB [Bacillus subtilis subsp. subtilis 6051-HGW]" 100.00 73 100.00 100.00 5.25e-42
REF WP_003245519 "acetyl-CoA carboxylase [Bacillus subtilis]" 100.00 73 100.00 100.00 5.25e-42
REF WP_014476962 "acetyl-CoA carboxylase [Bacillus subtilis]" 100.00 73 97.22 98.61 1.60e-40
REF WP_014479957 "acetyl-CoA carboxylase [Bacillus subtilis]" 100.00 73 98.61 98.61 2.52e-41
REF WP_015383786 "propionyl-CoA carboxylase alpha chain [Bacillus subtilis]" 93.06 67 97.01 98.51 5.46e-37
REF WP_031600576 "acetyl-CoA carboxylase biotin carboxyl carrier protein subunit [Bacillus subtilis]" 93.06 67 98.51 98.51 9.92e-38
SP C0H419 "RecName: Full=Biotin/lipoyl attachment protein; Short=BLAP [Bacillus subtilis subsp. subtilis str. 168]" 100.00 73 100.00 100.00 5.25e-42
stop_
save_
#############
# Ligands #
#############
save_BTI
_Saveframe_category ligand
_Mol_type non-polymer
_Name_common 5-(HEXAHYDRO-2-OXO-1H-THIENO[3,4-D]IMIDAZOL-6-YL)PENTANAL
_Abbreviation_common BTI
_BMRB_code BTI
_PDB_code BTI
_Molecular_mass .
_Mol_charge 0
_Mol_paramagnetic no
_Mol_aromatic yes
_Details .
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
C11 C11 C . 0 . ?
O11 O11 O . 0 . ?
C10 C10 C . 0 . ?
C9 C9 C . 0 . ?
C8 C8 C . 0 . ?
C7 C7 C . 0 . ?
C2 C2 C . 0 . ?
S1 S1 S . 0 . ?
C6 C6 C . 0 . ?
C5 C5 C . 0 . ?
N3 N3 N . 0 . ?
C3 C3 C . 0 . ?
O3 O3 O . 0 . ?
N2 N2 N . 0 . ?
C4 C4 C . 0 . ?
HN3 HN3 H . 0 . ?
HN2 HN2 H . 0 . ?
H4 H4 H . 0 . ?
H2 H2 H . 0 . ?
H62 H62 H . 0 . ?
H63 H63 H . 0 . ?
H5 H5 H . 0 . ?
H72 H72 H . 0 . ?
H73 H73 H . 0 . ?
H82 H82 H . 0 . ?
H83 H83 H . 0 . ?
H92 H92 H . 0 . ?
H93 H93 H . 0 . ?
H102 H102 H . 0 . ?
H103 H103 H . 0 . ?
stop_
loop_
_Bond_order
_Bond_atom_one_atom_name
_Bond_atom_two_atom_name
_PDB_bond_atom_one_atom_name
_PDB_bond_atom_two_atom_name
SING C11 O11 ? ?
SING C11 C10 ? ?
SING C10 C9 ? ?
SING C10 H102 ? ?
SING C10 H103 ? ?
SING C9 C8 ? ?
SING C9 H92 ? ?
SING C9 H93 ? ?
SING C8 C7 ? ?
SING C8 H82 ? ?
SING C8 H83 ? ?
SING C7 C2 ? ?
SING C7 H72 ? ?
SING C7 H73 ? ?
SING C2 S1 ? ?
SING C2 C4 ? ?
SING C2 H2 ? ?
SING S1 C6 ? ?
SING C6 C5 ? ?
SING C6 H62 ? ?
SING C6 H63 ? ?
SING C5 N3 ? ?
SING C5 C4 ? ?
SING C5 H5 ? ?
SING N3 C3 ? ?
SING N3 HN3 ? ?
SING C3 O3 ? ?
SING C3 N2 ? ?
SING N2 C4 ? ?
SING N2 HN2 ? ?
SING C4 H4 ? ?
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
$s-BCCP 'Bacillus subtilis' 1423 Bacteria . Bacillus subtilis
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
$s-BCCP 'recombinant technology' . . . . .
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
$s-BCCP 1.2 mM '[U-13C; U-15N]'
'phosphate buffer' 50 mM .
H2O 90 % .
D2O 10 % .
stop_
save_
############################
# Computer software used #
############################
save_XWINNMR
_Saveframe_category software
_Name XWINNMR
_Version 3.5
loop_
_Task
collection
stop_
_Details Bruker
save_
save_NMRPipe
_Saveframe_category software
_Name NMRPipe
_Version 2.1
loop_
_Task
processing
stop_
_Details 'Frank Delaglio'
save_
save_NMRView
_Saveframe_category software
_Name NMRView
_Version 5
loop_
_Task
'data analysis'
stop_
_Details 'Bruce Johnson'
save_
save_CYANA
_Saveframe_category software
_Name CYANA
_Version 1.0.6
loop_
_Task
'structure solution'
stop_
_Details 'Peter Guntert'
save_
save_AMBER
_Saveframe_category software
_Name AMBER
_Version 7.0
loop_
_Task
refinement
stop_
_Details 'David Case'
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_3D_13C-separated_NOESY_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 13C-separated NOESY'
_Sample_label .
save_
save_3D_15N-separated_NOESY_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 15N-separated NOESY'
_Sample_label .
save_
save_2D_NOESY_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D NOESY'
_Sample_label .
save_
save_NMR_spec_expt__0_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 13C-separated NOESY'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 15N-separated NOESY'
_BMRB_pulse_sequence_accession_number .
_Details .
save_
save_NMR_spec_expt__0_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 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 7.0 . pH
temperature 298 . K
'ionic strength' 150 . 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
DSS H 1 'methyl protons' ppm . . . . . . 1.000000000
DSS C 13 'methyl protons' ppm . . . . . . 0.251449530
DSS N 15 'methyl protons' ppm . . . . . . 0.101329118
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_chemical_shift_set_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'3D 13C-separated NOESY'
'3D 15N-separated NOESY'
'2D 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 'Biotin Carboxyl Carrier Protein'
_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 VAL HA H 4.522 0.02 1
2 . 2 VAL HB H 1.813 0.02 1
3 . 2 VAL HG1 H 1.009 0.02 2
4 . 2 VAL HG2 H 0.886 0.02 2
5 . 2 VAL C C 175.234 0.25 1
6 . 2 VAL CA C 62.042 0.25 1
7 . 2 VAL CB C 33.562 0.25 1
8 . 2 VAL CG1 C 21.643 0.25 1
9 . 2 VAL CG2 C 20.827 0.25 1
10 . 3 SER H H 8.983 0.02 1
11 . 3 SER HA H 5.094 0.02 1
12 . 3 SER HB2 H 3.557 0.02 2
13 . 3 SER HB3 H 3.582 0.02 2
14 . 3 SER C C 172.269 0.25 1
15 . 3 SER CA C 57.357 0.25 1
16 . 3 SER CB C 65.112 0.25 1
17 . 3 SER N N 124.762 0.25 1
18 . 4 ILE H H 8.714 0.02 1
19 . 4 ILE HA H 4.001 0.02 1
20 . 4 ILE HB H 1.872 0.02 1
21 . 4 ILE HG12 H 1.087 0.02 1
22 . 4 ILE HG13 H 1.431 0.02 1
23 . 4 ILE HG2 H 0.904 0.02 1
24 . 4 ILE HD1 H 0.740 0.02 1
25 . 4 ILE C C 176.485 0.25 1
26 . 4 ILE CA C 60.724 0.25 1
27 . 4 ILE CB C 38.146 0.25 1
28 . 4 ILE CG1 C 27.536 0.25 2
29 . 4 ILE CG2 C 19.181 0.25 1
30 . 4 ILE CD1 C 13.347 0.25 1
31 . 4 ILE N N 122.564 0.25 1
32 . 5 GLN H H 9.312 0.02 1
33 . 5 GLN HA H 4.415 0.02 1
34 . 5 GLN HB2 H 2.303 0.02 2
35 . 5 GLN HB3 H 1.985 0.02 2
36 . 5 GLN HG2 H 2.495 0.02 2
37 . 5 GLN HG3 H 2.274 0.02 2
38 . 5 GLN HE21 H 7.438 0.02 2
39 . 5 GLN HE22 H 6.757 0.02 2
40 . 5 GLN C C 174.145 0.25 1
41 . 5 GLN CA C 56.454 0.25 1
42 . 5 GLN CB C 29.130 0.25 1
43 . 5 GLN CG C 33.467 0.25 1
44 . 5 GLN N N 126.127 0.25 1
45 . 5 GLN NE2 N 111.712 0.25 1
46 . 6 MET H H 7.295 0.02 1
47 . 6 MET HA H 4.502 0.02 1
48 . 6 MET HB2 H 1.950 0.02 2
49 . 6 MET HB3 H 1.858 0.02 2
50 . 6 MET HG2 H 2.369 0.02 1
51 . 6 MET HG3 H 2.369 0.02 1
52 . 6 MET HE H 2.055 0.02 1
53 . 6 MET C C 170.787 0.25 1
54 . 6 MET CA C 54.456 0.25 1
55 . 6 MET CB C 35.467 0.25 1
56 . 6 MET CG C 31.093 0.25 1
57 . 6 MET CE C 16.951 0.25 1
58 . 6 MET N N 118.346 0.25 1
59 . 7 ALA H H 8.043 0.02 1
60 . 7 ALA HA H 4.613 0.02 1
61 . 7 ALA HB H 1.537 0.02 1
62 . 7 ALA C C 178.460 0.25 1
63 . 7 ALA CA C 50.830 0.25 1
64 . 7 ALA CB C 20.199 0.25 1
65 . 7 ALA N N 119.867 0.25 1
66 . 8 GLY H H 7.925 0.02 1
67 . 8 GLY HA2 H 4.071 0.02 2
68 . 8 GLY HA3 H 3.989 0.02 2
69 . 8 GLY C C 170.485 0.25 1
70 . 8 GLY CA C 45.320 0.25 1
71 . 8 GLY N N 105.941 0.25 1
72 . 9 ASN H H 8.710 0.02 1
73 . 9 ASN HA H 5.319 0.02 1
74 . 9 ASN HB2 H 2.859 0.02 2
75 . 9 ASN HB3 H 2.593 0.02 2
76 . 9 ASN HD21 H 7.722 0.02 2
77 . 9 ASN HD22 H 6.726 0.02 2
78 . 9 ASN C C 175.657 0.25 1
79 . 9 ASN CA C 52.138 0.25 1
80 . 9 ASN CB C 41.216 0.25 1
81 . 9 ASN N N 117.043 0.25 1
82 . 9 ASN ND2 N 114.192 0.25 1
83 . 10 LEU H H 9.163 0.02 1
84 . 10 LEU HA H 4.310 0.02 1
85 . 10 LEU HB2 H 1.479 0.02 2
86 . 10 LEU HB3 H 1.687 0.02 2
87 . 10 LEU HG H 1.307 0.02 1
88 . 10 LEU HD1 H 0.629 0.02 2
89 . 10 LEU HD2 H 0.549 0.02 2
90 . 10 LEU C C 174.634 0.25 1
91 . 10 LEU CA C 55.524 0.25 1
92 . 10 LEU CB C 41.307 0.25 1
93 . 10 LEU CG C 26.949 0.25 1
94 . 10 LEU CD1 C 25.443 0.25 1
95 . 10 LEU CD2 C 26.283 0.25 1
96 . 10 LEU N N 125.836 0.25 1
97 . 11 TRP H H 8.691 0.02 1
98 . 11 TRP HA H 4.933 0.02 1
99 . 11 TRP HB2 H 3.171 0.02 2
100 . 11 TRP HB3 H 3.001 0.02 2
101 . 11 TRP HD1 H 7.067 0.02 3
102 . 11 TRP HE1 H 10.222 0.02 3
103 . 11 TRP HE3 H 7.444 0.02 3
104 . 11 TRP HZ2 H 7.422 0.02 3
105 . 11 TRP HZ3 H 7.126 0.02 3
106 . 11 TRP HH2 H 7.191 0.02 3
107 . 11 TRP C C 175.043 0.25 1
108 . 11 TRP CA C 58.414 0.25 1
109 . 11 TRP CB C 30.897 0.25 1
110 . 11 TRP CD1 C 126.658 0.25 3
111 . 11 TRP CE3 C 120.425 0.25 3
112 . 11 TRP CZ2 C 114.458 0.25 3
113 . 11 TRP CZ3 C 122.279 0.25 3
114 . 11 TRP CH2 C 124.989 0.25 3
115 . 11 TRP N N 132.680 0.25 1
116 . 11 TRP NE1 N 129.574 0.25 1
117 . 12 LYS H H 7.670 0.02 1
118 . 12 LYS HA H 4.521 0.02 1
119 . 12 LYS HB2 H 1.014 0.02 2
120 . 12 LYS HB3 H 1.310 0.02 2
121 . 12 LYS HG2 H 0.476 0.02 2
122 . 12 LYS HG3 H 0.660 0.02 2
123 . 12 LYS HD2 H 1.346 0.02 2
124 . 12 LYS HD3 H 1.214 0.02 2
125 . 12 LYS HE2 H 2.045 0.02 2
126 . 12 LYS HE3 H 2.260 0.02 2
127 . 12 LYS C C 175.378 0.25 1
128 . 12 LYS CA C 53.818 0.25 1
129 . 12 LYS CB C 37.717 0.25 1
130 . 12 LYS CG C 24.103 0.25 1
131 . 12 LYS CD C 28.328 0.25 1
132 . 12 LYS CE C 41.770 0.25 1
133 . 12 LYS N N 113.352 0.25 1
134 . 13 VAL H H 9.610 0.02 1
135 . 13 VAL HA H 3.997 0.02 1
136 . 13 VAL HB H 2.106 0.02 1
137 . 13 VAL HG1 H 1.150 0.02 2
138 . 13 VAL HG2 H 0.783 0.02 2
139 . 13 VAL C C 175.587 0.25 1
140 . 13 VAL CA C 62.715 0.25 1
141 . 13 VAL CB C 33.511 0.25 1
142 . 13 VAL CG1 C 21.905 0.25 1
143 . 13 VAL CG2 C 21.975 0.25 1
144 . 13 VAL N N 123.406 0.25 1
145 . 14 HIS H H 8.259 0.02 1
146 . 14 HIS HA H 4.879 0.02 1
147 . 14 HIS HB2 H 2.832 0.02 2
148 . 14 HIS HB3 H 3.346 0.02 2
149 . 14 HIS HD2 H 6.666 0.02 3
150 . 14 HIS HE1 H 7.441 0.02 3
151 . 14 HIS C C 176.355 0.25 1
152 . 14 HIS CA C 56.315 0.25 1
153 . 14 HIS CB C 32.799 0.25 1
154 . 14 HIS CD2 C 118.237 0.25 1
155 . 14 HIS CE1 C 138.221 0.25 1
156 . 14 HIS N N 123.120 0.25 1
157 . 15 VAL H H 6.792 0.02 1
158 . 15 VAL HA H 4.897 0.02 1
159 . 15 VAL HB H 2.304 0.02 1
160 . 15 VAL HG1 H 1.015 0.02 2
161 . 15 VAL HG2 H 0.787 0.02 2
162 . 15 VAL C C 172.991 0.25 1
163 . 15 VAL CA C 58.736 0.25 1
164 . 15 VAL CB C 35.112 0.25 1
165 . 15 VAL CG1 C 21.808 0.25 1
166 . 15 VAL CG2 C 18.521 0.25 1
167 . 15 VAL N N 106.332 0.25 1
168 . 16 LYS H H 8.745 0.02 1
169 . 16 LYS HA H 4.575 0.02 1
170 . 16 LYS HB2 H 1.767 0.02 1
171 . 16 LYS HB3 H 1.767 0.02 1
172 . 16 LYS HG2 H 1.517 0.02 2
173 . 16 LYS HG3 H 1.258 0.02 2
174 . 16 LYS HD2 H 1.661 0.02 1
175 . 16 LYS HD3 H 1.661 0.02 1
176 . 16 LYS HE2 H 3.045 0.02 1
177 . 16 LYS HE3 H 3.045 0.02 1
178 . 16 LYS C C 174.961 0.25 1
179 . 16 LYS CA C 53.862 0.25 1
180 . 16 LYS CB C 36.491 0.25 1
181 . 16 LYS CG C 23.158 0.25 1
182 . 16 LYS CD C 29.140 0.25 1
183 . 16 LYS CE C 42.327 0.25 1
184 . 16 LYS N N 118.383 0.25 1
185 . 17 ALA H H 8.545 0.02 1
186 . 17 ALA HA H 3.658 0.02 1
187 . 17 ALA HB H 1.308 0.02 1
188 . 17 ALA C C 178.089 0.25 1
189 . 17 ALA CA C 53.873 0.25 1
190 . 17 ALA CB C 17.732 0.25 1
191 . 17 ALA N N 121.158 0.25 1
192 . 18 GLY H H 9.276 0.02 1
193 . 18 GLY HA2 H 4.456 0.02 2
194 . 18 GLY HA3 H 3.474 0.02 2
195 . 18 GLY C C 174.358 0.25 1
196 . 18 GLY CA C 44.857 0.25 1
197 . 18 GLY N N 112.192 0.25 1
198 . 19 ASP H H 7.981 0.02 1
199 . 19 ASP HA H 4.594 0.02 1
200 . 19 ASP HB2 H 2.556 0.02 2
201 . 19 ASP HB3 H 2.812 0.02 2
202 . 19 ASP C C 175.262 0.25 1
203 . 19 ASP CA C 55.068 0.25 1
204 . 19 ASP CB C 41.008 0.25 1
205 . 19 ASP N N 121.262 0.25 1
206 . 20 GLN H H 8.697 0.02 1
207 . 20 GLN HA H 4.750 0.02 1
208 . 20 GLN HB2 H 2.027 0.02 1
209 . 20 GLN HB3 H 2.027 0.02 1
210 . 20 GLN HG2 H 2.234 0.02 2
211 . 20 GLN HG3 H 2.299 0.02 2
212 . 20 GLN HE21 H 7.438 0.02 2
213 . 20 GLN HE22 H 6.757 0.02 2
214 . 20 GLN C C 175.549 0.25 1
215 . 20 GLN CA C 55.267 0.25 1
216 . 20 GLN CB C 29.286 0.25 1
217 . 20 GLN CG C 33.897 0.25 1
218 . 20 GLN N N 121.641 0.25 1
219 . 20 GLN NE2 N 111.711 0.25 1
220 . 21 ILE H H 9.123 0.02 1
221 . 21 ILE HA H 5.098 0.02 1
222 . 21 ILE HB H 1.642 0.02 1
223 . 21 ILE HG12 H 1.082 0.02 1
224 . 21 ILE HG13 H 1.248 0.02 1
225 . 21 ILE HG2 H 0.736 0.02 1
226 . 21 ILE HD1 H 0.658 0.02 1
227 . 21 ILE C C 175.568 0.25 1
228 . 21 ILE CA C 58.281 0.25 1
229 . 21 ILE CB C 41.015 0.25 1
230 . 21 ILE CG1 C 25.584 0.25 2
231 . 21 ILE CG2 C 18.350 0.25 1
232 . 21 ILE CD1 C 14.530 0.25 1
233 . 21 ILE N N 121.665 0.25 1
234 . 22 GLU H H 8.172 0.02 1
235 . 22 GLU HA H 4.805 0.02 1
236 . 22 GLU HB2 H 1.996 0.02 2
237 . 22 GLU HB3 H 1.735 0.02 2
238 . 22 GLU HG2 H 2.284 0.02 2
239 . 22 GLU HG3 H 2.252 0.02 2
240 . 22 GLU C C 175.146 0.25 1
241 . 22 GLU CA C 53.107 0.25 1
242 . 22 GLU CB C 32.919 0.25 1
243 . 22 GLU CG C 35.687 0.25 1
244 . 22 GLU N N 122.373 0.25 1
245 . 23 LYS H H 8.227 0.02 1
246 . 23 LYS HA H 3.377 0.02 1
247 . 23 LYS HB2 H 1.500 0.02 2
248 . 23 LYS HB3 H 1.660 0.02 2
249 . 23 LYS HG2 H 1.198 0.02 1
250 . 23 LYS HG3 H 1.198 0.02 1
251 . 23 LYS HD2 H 1.650 0.02 1
252 . 23 LYS HD3 H 1.650 0.02 1
253 . 23 LYS HE2 H 2.989 0.02 1
254 . 23 LYS HE3 H 2.989 0.02 1
255 . 23 LYS C C 177.405 0.25 1
256 . 23 LYS CA C 58.620 0.25 1
257 . 23 LYS CB C 32.384 0.25 1
258 . 23 LYS CG C 24.853 0.25 1
259 . 23 LYS CD C 29.875 0.25 1
260 . 23 LYS CE C 41.987 0.25 1
261 . 23 LYS N N 121.995 0.25 1
262 . 24 GLY H H 8.919 0.02 1
263 . 24 GLY HA2 H 4.365 0.02 2
264 . 24 GLY HA3 H 3.475 0.02 2
265 . 24 GLY C C 173.643 0.25 1
266 . 24 GLY CA C 45.042 0.25 1
267 . 24 GLY N N 115.300 0.25 1
268 . 25 GLN H H 8.213 0.02 1
269 . 25 GLN HA H 4.236 0.02 1
270 . 25 GLN HB2 H 2.272 0.02 2
271 . 25 GLN HB3 H 2.036 0.02 2
272 . 25 GLN HG2 H 2.415 0.02 2
273 . 25 GLN HG3 H 2.215 0.02 2
274 . 25 GLN HE21 H 7.500 0.02 2
275 . 25 GLN HE22 H 7.266 0.02 2
276 . 25 GLN C C 175.896 0.25 1
277 . 25 GLN CA C 55.871 0.25 1
278 . 25 GLN CB C 30.711 0.25 1
279 . 25 GLN CG C 32.715 0.25 1
280 . 25 GLN N N 122.605 0.25 1
281 . 25 GLN NE2 N 109.970 0.25 1
282 . 26 GLU H H 9.089 0.02 1
283 . 26 GLU HA H 4.584 0.02 1
284 . 26 GLU HB2 H 2.216 0.02 2
285 . 26 GLU HB3 H 2.137 0.02 2
286 . 26 GLU HG2 H 2.383 0.02 2
287 . 26 GLU HG3 H 2.080 0.02 2
288 . 26 GLU C C 176.680 0.25 1
289 . 26 GLU CA C 57.242 0.25 1
290 . 26 GLU CB C 30.738 0.25 1
291 . 26 GLU CG C 38.555 0.25 1
292 . 26 GLU N N 127.485 0.25 1
293 . 27 VAL H H 9.185 0.02 1
294 . 27 VAL HA H 4.704 0.02 1
295 . 27 VAL HB H 2.293 0.02 1
296 . 27 VAL HG1 H 0.697 0.02 2
297 . 27 VAL HG2 H 0.950 0.02 2
298 . 27 VAL C C 174.581 0.25 1
299 . 27 VAL CA C 61.142 0.25 1
300 . 27 VAL CB C 32.873 0.25 1
301 . 27 VAL CG1 C 18.385 0.25 1
302 . 27 VAL CG2 C 22.601 0.25 1
303 . 27 VAL N N 119.450 0.25 1
304 . 28 ALA H H 8.133 0.02 1
305 . 28 ALA HA H 3.933 0.02 1
306 . 28 ALA HB H 1.455 0.02 1
307 . 28 ALA C C 173.726 0.25 1
308 . 28 ALA CA C 51.245 0.25 1
309 . 28 ALA CB C 22.745 0.25 1
310 . 28 ALA N N 121.950 0.25 1
311 . 29 ILE H H 9.053 0.02 1
312 . 29 ILE HA H 4.502 0.02 1
313 . 29 ILE HB H 1.702 0.02 1
314 . 29 ILE HG12 H 1.446 0.02 1
315 . 29 ILE HG13 H 1.055 0.02 1
316 . 29 ILE HG2 H 1.088 0.02 1
317 . 29 ILE HD1 H 1.048 0.02 1
318 . 29 ILE C C 174.402 0.25 1
319 . 29 ILE CA C 61.363 0.25 1
320 . 29 ILE CB C 42.171 0.25 1
321 . 29 ILE CG1 C 27.608 0.25 2
322 . 29 ILE CG2 C 18.551 0.25 1
323 . 29 ILE CD1 C 13.550 0.25 1
324 . 29 ILE N N 117.512 0.25 1
325 . 30 LEU H H 9.301 0.02 1
326 . 30 LEU HA H 4.818 0.02 1
327 . 30 LEU HB2 H 1.368 0.02 2
328 . 30 LEU HB3 H 1.776 0.02 2
329 . 30 LEU HG H 0.573 0.02 1
330 . 30 LEU HD1 H 0.537 0.02 2
331 . 30 LEU HD2 H 0.548 0.02 2
332 . 30 LEU C C 174.445 0.25 1
333 . 30 LEU CA C 53.181 0.25 1
334 . 30 LEU CB C 46.173 0.25 1
335 . 30 LEU CG C 26.293 0.25 1
336 . 30 LEU CD1 C 25.147 0.25 1
337 . 30 LEU CD2 C 25.841 0.25 1
338 . 30 LEU N N 130.823 0.25 1
339 . 31 GLU H H 9.594 0.02 1
340 . 31 GLU HA H 5.310 0.02 1
341 . 31 GLU HB2 H 1.418 0.02 2
342 . 31 GLU HB3 H 2.290 0.02 2
343 . 31 GLU HG2 H 2.047 0.02 2
344 . 31 GLU HG3 H 1.638 0.02 2
345 . 31 GLU C C 175.180 0.25 1
346 . 31 GLU CA C 54.983 0.25 1
347 . 31 GLU CB C 31.591 0.25 1
348 . 31 GLU CG C 36.760 0.25 1
349 . 31 GLU N N 125.535 0.25 1
350 . 32 SER H H 8.320 0.02 1
351 . 32 SER HA H 4.714 0.02 1
352 . 32 SER HB2 H 3.675 0.02 2
353 . 32 SER HB3 H 3.554 0.02 2
354 . 32 SER HG H 5.801 0.02 1
355 . 32 SER C C 175.094 0.25 1
356 . 32 SER CA C 56.996 0.25 1
357 . 32 SER CB C 63.880 0.25 1
358 . 32 SER N N 120.914 0.25 1
359 . 33 MET H H 9.338 0.02 1
360 . 33 MET HA H 4.080 0.02 1
361 . 33 MET HB2 H 2.190 0.02 1
362 . 33 MET HB3 H 2.190 0.02 1
363 . 33 MET HG2 H 2.665 0.02 2
364 . 33 MET HG3 H 2.551 0.02 2
365 . 33 MET HE H 2.100 0.02 1
366 . 33 MET C C 175.568 0.25 1
367 . 33 MET CA C 56.310 0.25 1
368 . 33 MET CB C 29.567 0.25 1
369 . 33 MET CG C 32.477 0.25 1
370 . 33 MET CE C 16.786 0.25 1
371 . 33 MET N N 127.049 0.25 1
372 . 34 LYS H H 9.623 0.02 1
373 . 34 LYS HA H 3.786 0.02 1
374 . 34 LYS HB2 H 2.152 0.02 2
375 . 34 LYS HB3 H 1.860 0.02 2
376 . 34 LYS HG2 H 1.219 0.02 2
377 . 34 LYS HG3 H 1.141 0.02 2
378 . 34 LYS HD2 H 1.417 0.02 2
379 . 34 LYS HD3 H 1.368 0.02 2
380 . 34 LYS HE2 H 2.822 0.02 2
381 . 34 LYS HE3 H 3.429 0.02 2
382 . 34 LYS HZ H 8.276 0.02 1
383 . 34 LYS C C 174.889 0.25 1
384 . 34 LYS CA C 58.266 0.25 1
385 . 34 LYS CB C 29.397 0.25 1
386 . 34 LYS CG C 26.276 0.25 1
387 . 34 LYS CD C 31.248 0.25 1
388 . 34 LYS CE C 42.379 0.25 1
389 . 34 LYS N N 110.192 0.25 1
390 . 34 LYS NZ N 129.071 0.25 1
391 . 35 MET H H 7.907 0.02 1
392 . 35 MET HA H 4.594 0.02 1
393 . 35 MET HB2 H 2.152 0.02 2
394 . 35 MET HB3 H 2.005 0.02 2
395 . 35 MET HG2 H 2.599 0.02 2
396 . 35 MET HG3 H 2.534 0.02 2
397 . 35 MET HE H 2.120 0.02 1
398 . 35 MET C C 175.228 0.25 1
399 . 35 MET CA C 53.968 0.25 1
400 . 35 MET CB C 34.560 0.25 1
401 . 35 MET CG C 31.900 0.25 1
402 . 35 MET CE C 16.956 0.25 1
403 . 35 MET N N 118.447 0.25 1
404 . 36 GLU H H 8.357 0.02 1
405 . 36 GLU HA H 4.524 0.02 1
406 . 36 GLU HB2 H 1.895 0.02 1
407 . 36 GLU HB3 H 1.895 0.02 1
408 . 36 GLU HG2 H 2.052 0.02 2
409 . 36 GLU HG3 H 1.690 0.02 2
410 . 36 GLU C C 176.394 0.25 1
411 . 36 GLU CA C 55.846 0.25 1
412 . 36 GLU CB C 30.871 0.25 1
413 . 36 GLU CG C 37.302 0.25 1
414 . 36 GLU N N 120.488 0.25 1
415 . 37 ILE H H 9.518 0.02 1
416 . 37 ILE HA H 4.668 0.02 1
417 . 37 ILE HB H 1.910 0.02 1
418 . 37 ILE HG12 H 1.411 0.02 1
419 . 37 ILE HG13 H 1.185 0.02 1
420 . 37 ILE HG2 H 0.906 0.02 1
421 . 37 ILE HD1 H 0.816 0.02 1
422 . 37 ILE CA C 57.776 0.25 1
423 . 37 ILE CB C 40.361 0.25 1
424 . 37 ILE CG1 C 27.111 0.25 2
425 . 37 ILE CG2 C 17.246 0.25 1
426 . 37 ILE CD1 C 13.544 0.25 1
427 . 37 ILE N N 126.592 0.25 1
428 . 38 PRO HA H 4.631 0.02 1
429 . 38 PRO HB2 H 2.495 0.02 2
430 . 38 PRO HB3 H 1.813 0.02 2
431 . 38 PRO HG2 H 2.036 0.02 2
432 . 38 PRO HG3 H 2.162 0.02 2
433 . 38 PRO HD2 H 3.922 0.02 2
434 . 38 PRO HD3 H 3.804 0.02 2
435 . 38 PRO C C 176.152 0.25 1
436 . 38 PRO CA C 63.392 0.25 1
437 . 38 PRO CB C 32.792 0.25 1
438 . 38 PRO CG C 27.709 0.25 1
439 . 38 PRO CD C 51.303 0.25 1
440 . 39 ILE H H 8.719 0.02 1
441 . 39 ILE HA H 4.336 0.02 1
442 . 39 ILE HB H 1.615 0.02 1
443 . 39 ILE HG12 H 1.387 0.02 1
444 . 39 ILE HG13 H 1.279 0.02 1
445 . 39 ILE HG2 H 0.698 0.02 1
446 . 39 ILE HD1 H 0.734 0.02 1
447 . 39 ILE C C 175.176 0.25 1
448 . 39 ILE CA C 60.132 0.25 1
449 . 39 ILE CB C 37.534 0.25 1
450 . 39 ILE CG1 C 26.183 0.25 2
451 . 39 ILE CG2 C 16.986 0.25 1
452 . 39 ILE CD1 C 13.371 0.25 1
453 . 39 ILE N N 124.025 0.25 1
454 . 40 VAL H H 8.742 0.02 1
455 . 40 VAL HA H 4.870 0.02 1
456 . 40 VAL HB H 1.826 0.02 1
457 . 40 VAL HG1 H 0.787 0.02 2
458 . 40 VAL HG2 H 0.845 0.02 2
459 . 40 VAL C C 176.043 0.25 1
460 . 40 VAL CA C 60.032 0.25 1
461 . 40 VAL CB C 34.180 0.25 1
462 . 40 VAL CG1 C 20.987 0.25 1
463 . 40 VAL CG2 C 20.407 0.25 1
464 . 40 VAL N N 126.408 0.25 1
465 . 41 ALA H H 8.737 0.02 1
466 . 41 ALA HA H 4.255 0.02 1
467 . 41 ALA HB H 1.574 0.02 1
468 . 41 ALA C C 177.965 0.25 1
469 . 41 ALA CA C 52.815 0.25 1
470 . 41 ALA CB C 20.060 0.25 1
471 . 41 ALA N N 127.083 0.25 1
472 . 42 ASP H H 8.955 0.02 1
473 . 42 ASP HA H 4.740 0.02 1
474 . 42 ASP HB2 H 2.942 0.02 2
475 . 42 ASP HB3 H 2.745 0.02 2
476 . 42 ASP C C 174.693 0.25 1
477 . 42 ASP CA C 53.517 0.25 1
478 . 42 ASP CB C 40.705 0.25 1
479 . 42 ASP N N 122.490 0.25 1
480 . 43 ARG H H 7.468 0.02 1
481 . 43 ARG HA H 4.493 0.02 1
482 . 43 ARG HB2 H 1.895 0.02 2
483 . 43 ARG HB3 H 1.722 0.02 2
484 . 43 ARG HG2 H 1.528 0.02 2
485 . 43 ARG HG3 H 1.364 0.02 2
486 . 43 ARG HD2 H 3.144 0.02 1
487 . 43 ARG HD3 H 3.144 0.02 1
488 . 43 ARG C C 172.376 0.25 1
489 . 43 ARG CA C 54.412 0.25 1
490 . 43 ARG CB C 32.688 0.25 1
491 . 43 ARG CG C 25.022 0.25 1
492 . 43 ARG CD C 43.526 0.25 1
493 . 43 ARG N N 115.469 0.25 1
494 . 44 SER H H 8.201 0.02 1
495 . 44 SER HA H 4.767 0.02 1
496 . 44 SER HB2 H 3.943 0.02 2
497 . 44 SER HB3 H 4.034 0.02 2
498 . 44 SER C C 174.276 0.25 1
499 . 44 SER CA C 56.296 0.25 1
500 . 44 SER CB C 65.086 0.25 1
501 . 44 SER N N 112.228 0.25 1
502 . 45 GLY H H 8.210 0.02 1
503 . 45 GLY HA2 H 4.209 0.02 2
504 . 45 GLY HA3 H 4.043 0.02 2
505 . 45 GLY C C 170.364 0.25 1
506 . 45 GLY CA C 45.623 0.25 1
507 . 45 GLY N N 107.822 0.25 1
508 . 46 ILE H H 8.510 0.02 1
509 . 46 ILE HA H 4.778 0.02 1
510 . 46 ILE HB H 1.656 0.02 1
511 . 46 ILE HG12 H 1.078 0.02 1
512 . 46 ILE HG13 H 1.502 0.02 1
513 . 46 ILE HG2 H 0.697 0.02 1
514 . 46 ILE HD1 H 0.809 0.02 1
515 . 46 ILE C C 176.590 0.25 1
516 . 46 ILE CA C 58.981 0.25 1
517 . 46 ILE CB C 39.436 0.25 1
518 . 46 ILE CG1 C 28.040 0.25 2
519 . 46 ILE CG2 C 16.995 0.25 1
520 . 46 ILE CD1 C 12.440 0.25 1
521 . 46 ILE N N 120.314 0.25 1
522 . 47 VAL H H 9.109 0.02 1
523 . 47 VAL HA H 3.704 0.02 1
524 . 47 VAL HB H 2.336 0.02 1
525 . 47 VAL HG1 H 0.663 0.02 2
526 . 47 VAL HG2 H 0.927 0.02 2
527 . 47 VAL C C 175.694 0.25 1
528 . 47 VAL CA C 64.594 0.25 1
529 . 47 VAL CB C 31.845 0.25 1
530 . 47 VAL CG1 C 22.890 0.25 1
531 . 47 VAL CG2 C 22.892 0.25 1
532 . 47 VAL N N 126.166 0.25 1
533 . 48 LYS H H 9.556 0.02 1
534 . 48 LYS HA H 4.374 0.02 1
535 . 48 LYS HB2 H 1.638 0.02 2
536 . 48 LYS HB3 H 1.510 0.02 2
537 . 48 LYS HG2 H 1.431 0.02 2
538 . 48 LYS HG3 H 1.314 0.02 2
539 . 48 LYS HD2 H 1.564 0.02 2
540 . 48 LYS HD3 H 1.659 0.02 2
541 . 48 LYS HE2 H 2.967 0.02 1
542 . 48 LYS HE3 H 2.967 0.02 1
543 . 48 LYS C C 175.659 0.25 1
544 . 48 LYS CA C 57.400 0.25 1
545 . 48 LYS CB C 34.096 0.25 1
546 . 48 LYS CG C 24.689 0.25 1
547 . 48 LYS CD C 29.443 0.25 1
548 . 48 LYS CE C 41.631 0.25 1
549 . 48 LYS N N 133.413 0.25 1
550 . 49 GLU H H 7.369 0.02 1
551 . 49 GLU HA H 4.429 0.02 1
552 . 49 GLU HB2 H 1.924 0.02 2
553 . 49 GLU HB3 H 1.776 0.02 2
554 . 49 GLU HG2 H 2.187 0.02 2
555 . 49 GLU HG3 H 1.944 0.02 2
556 . 49 GLU C C 173.862 0.25 1
557 . 49 GLU CA C 55.738 0.25 1
558 . 49 GLU CB C 34.271 0.25 1
559 . 49 GLU CG C 36.179 0.25 1
560 . 49 GLU N N 114.601 0.25 1
561 . 50 VAL H H 9.182 0.02 1
562 . 50 VAL HA H 4.319 0.02 1
563 . 50 VAL HB H 2.106 0.02 1
564 . 50 VAL HG1 H 1.134 0.02 2
565 . 50 VAL HG2 H 0.808 0.02 2
566 . 50 VAL C C 176.657 0.25 1
567 . 50 VAL CA C 62.316 0.25 1
568 . 50 VAL CB C 31.685 0.25 1
569 . 50 VAL CG1 C 21.327 0.25 1
570 . 50 VAL CG2 C 21.517 0.25 1
571 . 50 VAL N N 127.083 0.25 1
572 . 51 LYS H H 8.772 0.02 1
573 . 51 LYS HA H 4.305 0.02 1
574 . 51 LYS HB2 H 1.750 0.02 2
575 . 51 LYS HB3 H 2.034 0.02 2
576 . 51 LYS HG2 H 1.268 0.02 2
577 . 51 LYS HG3 H 1.202 0.02 2
578 . 51 LYS HD2 H 1.522 0.02 1
579 . 51 LYS HD3 H 1.522 0.02 1
580 . 51 LYS HE2 H 2.816 0.02 2
581 . 51 LYS HE3 H 2.968 0.02 2
582 . 51 LYS C C 175.909 0.25 1
583 . 51 LYS CA C 56.763 0.25 1
584 . 51 LYS CB C 32.471 0.25 1
585 . 51 LYS CG C 24.827 0.25 1
586 . 51 LYS CD C 27.619 0.25 1
587 . 51 LYS CE C 41.603 0.25 1
588 . 51 LYS N N 124.573 0.25 1
589 . 52 LYS H H 7.027 0.02 1
590 . 52 LYS HA H 4.723 0.02 1
591 . 52 LYS HB2 H 1.354 0.02 2
592 . 52 LYS HB3 H 1.818 0.02 2
593 . 52 LYS HG2 H 1.489 0.02 2
594 . 52 LYS HG3 H 1.149 0.02 2
595 . 52 LYS HD2 H 1.626 0.02 2
596 . 52 LYS HD3 H 2.005 0.02 2
597 . 52 LYS HE2 H 2.965 0.02 1
598 . 52 LYS HE3 H 2.965 0.02 1
599 . 52 LYS C C 173.612 0.25 1
600 . 52 LYS CA C 52.520 0.25 1
601 . 52 LYS CB C 37.491 0.25 1
602 . 52 LYS CG C 24.041 0.25 1
603 . 52 LYS CD C 28.522 0.25 1
604 . 52 LYS CE C 42.379 0.25 1
605 . 52 LYS N N 115.223 0.25 1
606 . 53 LYS H H 8.850 0.02 1
607 . 53 LYS HA H 4.557 0.02 1
608 . 53 LYS HB2 H 1.718 0.02 1
609 . 53 LYS HB3 H 1.718 0.02 1
610 . 53 LYS HG2 H 1.476 0.02 2
611 . 53 LYS HG3 H 1.298 0.02 2
612 . 53 LYS HD2 H 1.662 0.02 1
613 . 53 LYS HD3 H 1.662 0.02 1
614 . 53 LYS HE2 H 3.049 0.02 1
615 . 53 LYS HE3 H 3.049 0.02 1
616 . 53 LYS C C 175.562 0.25 1
617 . 53 LYS CA C 53.822 0.25 1
618 . 53 LYS CB C 35.813 0.25 1
619 . 53 LYS CG C 23.943 0.25 1
620 . 53 LYS CD C 29.140 0.25 1
621 . 53 LYS CE C 42.295 0.25 1
622 . 53 LYS N N 118.457 0.25 1
623 . 54 GLU H H 8.491 0.02 1
624 . 54 GLU HA H 3.571 0.02 1
625 . 54 GLU HB2 H 1.840 0.02 1
626 . 54 GLU HB3 H 1.840 0.02 1
627 . 54 GLU HG2 H 2.282 0.02 2
628 . 54 GLU HG3 H 1.953 0.02 2
629 . 54 GLU C C 177.348 0.25 1
630 . 54 GLU CA C 58.795 0.25 1
631 . 54 GLU CB C 29.084 0.25 1
632 . 54 GLU CG C 37.536 0.25 1
633 . 54 GLU N N 119.539 0.25 1
634 . 55 GLY H H 9.248 0.02 1
635 . 55 GLY HA2 H 4.500 0.02 2
636 . 55 GLY HA3 H 3.746 0.02 2
637 . 55 GLY C C 174.870 0.25 1
638 . 55 GLY CA C 44.888 0.25 1
639 . 55 GLY N N 113.999 0.25 1
640 . 56 ASP H H 8.321 0.02 1
641 . 56 ASP HA H 4.668 0.02 1
642 . 56 ASP HB2 H 2.648 0.02 2
643 . 56 ASP HB3 H 2.896 0.02 2
644 . 56 ASP C C 175.695 0.25 1
645 . 56 ASP CA C 55.211 0.25 1
646 . 56 ASP CB C 41.300 0.25 1
647 . 56 ASP N N 122.158 0.25 1
648 . 57 PHE H H 8.686 0.02 1
649 . 57 PHE HA H 4.979 0.02 1
650 . 57 PHE HB2 H 3.152 0.02 2
651 . 57 PHE HB3 H 2.992 0.02 2
652 . 57 PHE HD1 H 7.194 0.02 1
653 . 57 PHE HD2 H 7.194 0.02 1
654 . 57 PHE HE1 H 7.303 0.02 1
655 . 57 PHE HE2 H 7.303 0.02 1
656 . 57 PHE HZ H 7.241 0.02 3
657 . 57 PHE C C 175.695 0.25 1
658 . 57 PHE CA C 58.425 0.25 1
659 . 57 PHE CB C 39.530 0.25 1
660 . 57 PHE CD1 C 131.985 0.25 1
661 . 57 PHE CD2 C 131.985 0.25 1
662 . 57 PHE CE1 C 131.529 0.25 1
663 . 57 PHE CE2 C 131.529 0.25 1
664 . 57 PHE CZ C 129.810 0.25 3
665 . 57 PHE N N 122.104 0.25 1
666 . 58 VAL H H 8.677 0.02 1
667 . 58 VAL HA H 4.484 0.02 1
668 . 58 VAL HB H 2.079 0.02 1
669 . 58 VAL HG1 H 0.787 0.02 2
670 . 58 VAL HG2 H 0.684 0.02 2
671 . 58 VAL C C 172.430 0.25 1
672 . 58 VAL CA C 59.112 0.25 1
673 . 58 VAL CB C 34.769 0.25 1
674 . 58 VAL CG1 C 22.810 0.25 1
675 . 58 VAL CG2 C 20.218 0.25 1
676 . 58 VAL N N 122.204 0.25 1
677 . 59 ASN H H 8.483 0.02 1
678 . 59 ASN HA H 4.707 0.02 1
679 . 59 ASN HB2 H 2.616 0.02 2
680 . 59 ASN HB3 H 2.540 0.02 2
681 . 59 ASN HD21 H 7.991 0.02 2
682 . 59 ASN HD22 H 7.060 0.02 2
683 . 59 ASN C C 174.672 0.25 1
684 . 59 ASN CA C 51.437 0.25 1
685 . 59 ASN CB C 42.029 0.25 1
686 . 59 ASN N N 118.652 0.25 1
687 . 59 ASN ND2 N 114.884 0.25 1
688 . 60 GLU H H 8.479 0.02 1
689 . 60 GLU HA H 3.429 0.02 1
690 . 60 GLU HB2 H 1.791 0.02 2
691 . 60 GLU HB3 H 1.851 0.02 2
692 . 60 GLU HG2 H 2.137 0.02 2
693 . 60 GLU HG3 H 2.084 0.02 2
694 . 60 GLU C C 177.554 0.25 1
695 . 60 GLU CA C 58.269 0.25 1
696 . 60 GLU CB C 29.180 0.25 1
697 . 60 GLU CG C 35.650 0.25 1
698 . 60 GLU N N 119.188 0.25 1
699 . 61 GLY H H 9.073 0.02 1
700 . 61 GLY HA2 H 4.350 0.02 2
701 . 61 GLY HA3 H 3.571 0.02 2
702 . 61 GLY C C 175.010 0.25 1
703 . 61 GLY CA C 44.771 0.25 1
704 . 61 GLY N N 115.323 0.25 1
705 . 62 ASP H H 8.028 0.02 1
706 . 62 ASP HA H 4.536 0.02 1
707 . 62 ASP HB2 H 2.265 0.02 2
708 . 62 ASP HB3 H 2.823 0.02 2
709 . 62 ASP C C 175.670 0.25 1
710 . 62 ASP CA C 55.187 0.25 1
711 . 62 ASP CB C 41.174 0.25 1
712 . 62 ASP N N 122.197 0.25 1
713 . 63 VAL H H 8.378 0.02 1
714 . 63 VAL HA H 3.838 0.02 1
715 . 63 VAL HB H 1.895 0.02 1
716 . 63 VAL HG1 H 0.774 0.02 2
717 . 63 VAL HG2 H 1.000 0.02 2
718 . 63 VAL C C 175.551 0.25 1
719 . 63 VAL CA C 63.649 0.25 1
720 . 63 VAL CB C 32.776 0.25 1
721 . 63 VAL CG1 C 21.810 0.25 1
722 . 63 VAL CG2 C 21.810 0.25 1
723 . 63 VAL N N 121.155 0.25 1
724 . 64 LEU H H 8.899 0.02 1
725 . 64 LEU HA H 4.380 0.02 1
726 . 64 LEU HB2 H 1.248 0.02 2
727 . 64 LEU HB3 H 1.591 0.02 2
728 . 64 LEU HG H 1.409 0.02 1
729 . 64 LEU HD1 H 0.841 0.02 2
730 . 64 LEU HD2 H 0.711 0.02 2
731 . 64 LEU C C 175.524 0.25 1
732 . 64 LEU CA C 56.155 0.25 1
733 . 64 LEU CB C 43.815 0.25 1
734 . 64 LEU CG C 27.080 0.25 1
735 . 64 LEU CD1 C 23.826 0.25 1
736 . 64 LEU CD2 C 26.842 0.25 1
737 . 64 LEU N N 125.853 0.25 1
738 . 65 LEU H H 7.700 0.02 1
739 . 65 LEU HA H 5.150 0.02 1
740 . 65 LEU HB2 H 1.718 0.02 2
741 . 65 LEU HB3 H 1.595 0.02 2
742 . 65 LEU HG H 1.506 0.02 1
743 . 65 LEU HD1 H 0.812 0.02 2
744 . 65 LEU HD2 H 0.808 0.02 2
745 . 65 LEU C C 175.953 0.25 1
746 . 65 LEU CA C 52.722 0.25 1
747 . 65 LEU CB C 44.829 0.25 1
748 . 65 LEU CG C 26.182 0.25 1
749 . 65 LEU CD1 C 26.859 0.25 1
750 . 65 LEU CD2 C 25.968 0.25 1
751 . 65 LEU N N 111.759 0.25 1
752 . 66 GLU H H 8.514 0.02 1
753 . 66 GLU HA H 4.711 0.02 1
754 . 66 GLU HB2 H 2.045 0.02 2
755 . 66 GLU HB3 H 1.741 0.02 2
756 . 66 GLU HG2 H 2.271 0.02 2
757 . 66 GLU HG3 H 2.104 0.02 2
758 . 66 GLU C C 177.595 0.25 1
759 . 66 GLU CA C 55.014 0.25 1
760 . 66 GLU CB C 32.422 0.25 1
761 . 66 GLU CG C 35.510 0.25 1
762 . 66 GLU N N 120.114 0.25 1
763 . 67 LEU H H 9.483 0.02 1
764 . 67 LEU HA H 5.170 0.02 1
765 . 67 LEU HB2 H 1.465 0.02 2
766 . 67 LEU HB3 H 1.677 0.02 2
767 . 67 LEU HG H 1.412 0.02 1
768 . 67 LEU HD1 H 0.618 0.02 2
769 . 67 LEU HD2 H 0.549 0.02 2
770 . 67 LEU C C 176.979 0.25 1
771 . 67 LEU CA C 53.592 0.25 1
772 . 67 LEU CB C 44.126 0.25 1
773 . 67 LEU CG C 27.470 0.25 1
774 . 67 LEU CD1 C 25.480 0.25 1
775 . 67 LEU CD2 C 23.860 0.25 1
776 . 67 LEU N N 126.587 0.25 1
777 . 68 SER H H 9.174 0.02 1
778 . 68 SER HA H 4.489 0.02 1
779 . 68 SER HB2 H 3.821 0.02 1
780 . 68 SER HB3 H 3.821 0.02 1
781 . 68 SER CA C 58.160 0.25 1
782 . 68 SER CB C 64.323 0.25 1
783 . 68 SER N N 116.757 0.25 1
784 . 69 ASN HA H 4.794 0.02 1
785 . 69 ASN HB2 H 2.900 0.02 2
786 . 69 ASN HB3 H 2.809 0.02 2
787 . 69 ASN HD21 H 7.616 0.02 2
788 . 69 ASN HD22 H 6.972 0.02 2
789 . 69 ASN C C 175.245 0.25 1
790 . 69 ASN CA C 53.595 0.25 1
791 . 69 ASN CB C 38.873 0.25 1
792 . 69 ASN ND2 N 112.720 0.25 1
793 . 70 SER H H 8.408 0.02 1
794 . 70 SER HA H 4.596 0.02 1
795 . 70 SER HB2 H 3.867 0.02 2
796 . 70 SER HB3 H 3.890 0.02 2
797 . 70 SER C C 174.787 0.25 1
798 . 70 SER CA C 58.461 0.25 1
799 . 70 SER CB C 64.104 0.25 1
800 . 70 SER N N 115.994 0.25 1
801 . 71 THR H H 8.304 0.02 1
802 . 71 THR HA H 4.405 0.02 1
803 . 71 THR HB H 4.297 0.02 1
804 . 71 THR HG2 H 1.214 0.02 1
805 . 71 THR C C 173.718 0.25 1
806 . 71 THR CA C 61.887 0.25 1
807 . 71 THR CB C 69.882 0.25 1
808 . 71 THR CG2 C 21.630 0.25 1
809 . 71 THR N N 115.908 0.25 1
810 . 72 GLN H H 8.037 0.02 1
811 . 72 GLN HA H 4.189 0.02 1
812 . 72 GLN HB2 H 2.123 0.02 2
813 . 72 GLN HB3 H 1.939 0.02 2
814 . 72 GLN HG2 H 2.304 0.02 1
815 . 72 GLN HG3 H 2.304 0.02 1
816 . 72 GLN HE21 H 7.531 0.02 2
817 . 72 GLN HE22 H 6.828 0.02 2
818 . 72 GLN CA C 57.537 0.25 1
819 . 72 GLN CB C 30.534 0.25 1
820 . 72 GLN CG C 34.330 0.25 1
821 . 72 GLN N N 127.115 0.25 1
822 . 72 GLN NE2 N 112.392 0.25 1
stop_
save_
save_chemical_shift_set_2
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_cond_1
_Chem_shift_reference_set_label $chemical_shift_reference
_Mol_system_component_name 5-(HEXAHYDRO-2-OXO-1H-THIENO[3,4-D]IMIDAZOL-6-YL)PENTANAL
_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 BTI HN2 H 6.093 0.02 1
2 . 1 BTI HN3 H 6.717 0.02 1
3 . 1 BTI H4 H 2.572 0.02 1
4 . 1 BTI H62 H 2.002 0.02 1
5 . 1 BTI H63 H 2.321 0.02 1
6 . 1 BTI H5 H 2.814 0.02 1
7 . 1 BTI H2 H 2.556 0.02 1
8 . 1 BTI H102 H 2.250 0.02 1
9 . 1 BTI H103 H 2.122 0.02 1
10 . 1 BTI H92 H 1.555 0.02 1
11 . 1 BTI H93 H 1.159 0.02 1
12 . 1 BTI H82 H 1.013 0.02 1
13 . 1 BTI H83 H 1.166 0.02 1
14 . 1 BTI H72 H 1.172 0.02 1
15 . 1 BTI H73 H 1.460 0.02 1
stop_
save_