data_19125
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Molecular Basis of Histone Acetyllysine Recognition by the BRPF1 Bromodomain.
;
_BMRB_accession_number 19125
_BMRB_flat_file_name bmr19125.str
_Entry_type original
_Submission_date 2013-03-28
_Accession_date 2013-03-28
_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 Poplawski Amanda . .
2 Hu Kaifeng . .
3 Lee Woonghee . .
4 Peng Danni . .
5 Carlson Samuel . .
6 Neuhardt Elizabeth . .
7 Shi Xiaobing . .
8 Markley John L. .
9 Glass Karen C. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 99
"13C chemical shifts" 317
"15N chemical shifts" 99
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2014-05-04 update BMRB 'update entry citation'
2014-02-12 original author 'original release'
stop_
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'Molecular Insights into the Recognition of N-Terminal Histone Modifications by the BRPF1 Bromodomain.'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 24333487
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Poplawski Amanda . .
2 Hu Kaifeng . .
3 Lee Woonghee . .
4 Natesan Senthil . .
5 Peng Danni . .
6 Carlson Samuel . .
7 Shi Xiaobing . .
8 Balaz Stefan . .
9 Markley John L. .
10 Glass Karen C. .
stop_
_Journal_abbreviation 'J. Mol. Biol.'
_Journal_name_full 'Journal of molecular biology'
_Journal_volume 426
_Journal_issue 8
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 1661
_Page_last 1676
_Year 2014
_Details .
loop_
_Keyword
'binding affinity'
bromodomain
Epigenetics
'histone acetyltransferase'
'nuclear magnetic resonance'
stop_
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name 'BRPF1 momomer'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
BRPF1 $BRPF1_bromodomain
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state ?
_System_paramagnetic no
_System_thiol_state .
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_BRPF1_bromodomain
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common BRPF1_bromodomain
_Molecular_mass .
_Mol_thiol_state 'all free'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 117
_Mol_residue_sequence
;
GPLQLTPFLILLRKTLEQLQ
EKDTGNIFSEPVPLSEVPDY
LDHIKKPMDFFTMKQNLEAY
RYLNFDDFEEDFNLIVSNCL
KYNAKDTIFYRAAVRLREQG
GAVLRQARRQAEKMGID
;
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 1 GLY 2 2 PRO 3 3 LEU 4 4 GLN 5 5 LEU
6 6 THR 7 7 PRO 8 8 PHE 9 9 LEU 10 10 ILE
11 11 LEU 12 12 LEU 13 13 ARG 14 14 LYS 15 15 THR
16 16 LEU 17 17 GLU 18 18 GLN 19 19 LEU 20 20 GLN
21 21 GLU 22 22 LYS 23 23 ASP 24 24 THR 25 25 GLY
26 26 ASN 27 27 ILE 28 28 PHE 29 29 SER 30 30 GLU
31 31 PRO 32 32 VAL 33 33 PRO 34 34 LEU 35 35 SER
36 36 GLU 37 37 VAL 38 38 PRO 39 39 ASP 40 40 TYR
41 41 LEU 42 42 ASP 43 43 HIS 44 44 ILE 45 45 LYS
46 46 LYS 47 47 PRO 48 48 MET 49 49 ASP 50 50 PHE
51 51 PHE 52 52 THR 53 53 MET 54 54 LYS 55 55 GLN
56 56 ASN 57 57 LEU 58 58 GLU 59 59 ALA 60 60 TYR
61 61 ARG 62 62 TYR 63 63 LEU 64 64 ASN 65 65 PHE
66 66 ASP 67 67 ASP 68 68 PHE 69 69 GLU 70 70 GLU
71 71 ASP 72 72 PHE 73 73 ASN 74 74 LEU 75 75 ILE
76 76 VAL 77 77 SER 78 78 ASN 79 79 CYS 80 80 LEU
81 81 LYS 82 82 TYR 83 83 ASN 84 84 ALA 85 85 LYS
86 86 ASP 87 87 THR 88 88 ILE 89 89 PHE 90 90 TYR
91 91 ARG 92 92 ALA 93 93 ALA 94 94 VAL 95 95 ARG
96 96 LEU 97 97 ARG 98 98 GLU 99 99 GLN 100 100 GLY
101 101 GLY 102 102 ALA 103 103 VAL 104 104 LEU 105 105 ARG
106 106 GLN 107 107 ALA 108 108 ARG 109 109 ARG 110 110 GLN
111 111 ALA 112 112 GLU 113 113 LYS 114 114 MET 115 115 GLY
116 116 ILE 117 117 ASP
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-10-14
loop_
_Database_name
_Database_accession_code
_Database_entry_mol_name
_Sequence_query_to_submitted_percentage
_Sequence_subject_length
_Sequence_identity
_Sequence_positive
_Sequence_homology_expectation_value
PDB 4LC2 "Crystal Structure Of The Bromodomain Of Human Brpf1b" 96.58 116 99.12 100.00 8.58e-76
PDB 4QYD "Crystal Structure Of The Human Brpf1 Bromodomain In Complex With A Histone H4k12ac Peptide" 100.00 117 100.00 100.00 2.66e-79
PDB 4QYL "Crystal Structure Of The Human Brpf1 Bromodomain In Complex With A Histone H2ak5ac Peptide" 100.00 117 100.00 100.00 2.66e-79
PDB 4UYE "Bromodomain Of Human Brpf1 With N-1,3-dimethyl-2-oxo-6-( Piperidin-1-yl)-2,3-dihydro-1h-1,3-benzodiazol-5-yl-2- Methoxybenzamid" 94.87 118 99.10 100.00 7.19e-74
PDB 5C7N "Crystal Structure Of The Human Brpf1 Bromodomain In Complex With Bromosporine" 96.58 116 99.12 100.00 8.58e-76
DBJ BAC31528 "unnamed protein product [Mus musculus]" 98.29 807 99.13 100.00 3.63e-70
DBJ BAE33691 "unnamed protein product [Mus musculus]" 98.29 1247 99.13 100.00 1.15e-69
DBJ BAG10583 "peregrin [synthetic construct]" 98.29 1214 99.13 100.00 9.62e-70
DBJ BAG57257 "unnamed protein product [Homo sapiens]" 98.29 1119 99.13 100.00 4.62e-70
EMBL CAD28495 "hypothetical protein [Homo sapiens]" 98.29 1213 99.13 100.00 9.57e-70
GB AAB02119 "Br140 [Homo sapiens]" 98.29 1214 98.26 100.00 2.70e-69
GB AAF19605 "putative 8-hydroxyguanine DNA glycosylase [Homo sapiens]" 98.29 1214 99.13 100.00 9.62e-70
GB AAH05647 "Brpf1 protein, partial [Mus musculus]" 98.29 706 99.13 100.00 3.85e-70
GB AAH46521 "Bromodomain and PHD finger containing, 1 [Mus musculus]" 98.29 1246 99.13 100.00 1.15e-69
GB AAI38362 "Brpf1 protein [Mus musculus]" 98.29 1212 99.13 100.00 1.05e-69
REF NP_001178501 "peregrin [Rattus norvegicus]" 98.29 1246 99.13 100.00 1.15e-69
REF NP_001269055 "peregrin isoform 1 [Mus musculus]" 98.29 1247 99.13 100.00 1.15e-69
REF NP_001269056 "peregrin isoform 3 [Mus musculus]" 98.29 1212 99.13 100.00 1.05e-69
REF NP_004625 "peregrin isoform 2 [Homo sapiens]" 98.29 1214 99.13 100.00 9.62e-70
REF NP_084454 "peregrin isoform 2 [Mus musculus]" 98.29 1246 99.13 100.00 1.15e-69
SP P55201 "RecName: Full=Peregrin; AltName: Full=Bromodomain and PHD finger-containing protein 1; AltName: Full=Protein Br140" 98.29 1214 99.13 100.00 9.62e-70
TPG DAA17219 "TPA: bromodomain and PHD finger containing, 1-like isoform 2 [Bos taurus]" 98.29 1213 99.13 100.00 1.06e-69
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$BRPF1_bromodomain 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
$BRPF1_bromodomain 'recombinant technology' . Escherichia coli . pDEST15
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
'Tris HCl' 20 mM 'natural abundance'
NaCl 150 mM 'natural abundance'
DTT 10 mM 'natural abundance'
$BRPF1_bromodomain 0 mM '[U-13C; U-15N]'
H2O 90 % 'natural abundance'
D2O 10 % 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_ADAPT-NMR
_Saveframe_category software
_Name ADAPT-NMR
_Version .
loop_
_Vendor
_Address
_Electronic_address
(ADAPT-NMR)-NMRFAM . .
stop_
loop_
_Task
'chemical shift assignment'
collection
'peak picking'
stop_
_Details 'ADAPT-NMR on Bruker for reduced dimensionality'
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model 'Avance III'
_Field_strength 500
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_2D_1H-15N_HSQC_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC'
_Sample_label $sample_1
save_
save_3D_HNCO_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCO'
_Sample_label $sample_1
save_
save_3D_HN(CO)CA_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HN(CO)CA'
_Sample_label $sample_1
save_
save_3D_HNCA_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCA'
_Sample_label $sample_1
save_
save_3D_HN(CO)CA_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HN(CO)CA'
_Sample_label $sample_1
save_
save_3D_CBCA(CO)NH_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CBCA(CO)NH'
_Sample_label $sample_1
save_
save_3D_C(CO)NH_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D C(CO)NH'
_Sample_label $sample_1
save_
save_3D_HN(CA)CO_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HN(CA)CO'
_Sample_label $sample_1
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH 6.8 . pH
pressure 1 . atm
temperature 298 . K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference_1
_Saveframe_category chemical_shift_reference
_Details .
loop_
_Mol_common_name
_Atom_type
_Atom_isotope_number
_Atom_group
_Chem_shift_units
_Chem_shift_value
_Reference_method
_Reference_type
_External_reference_sample_geometry
_External_reference_location
_External_reference_axis
_Indirect_shift_ratio
water C 13 'methyl carbons' ppm 0.00 internal direct . . . 1.00000
water H 1 protons ppm 0.00 internal direct . . . 1.00000
water N 15 nitrogen ppm 0.00 internal direct . . . 1.00000
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_assigned_chem_shift_list_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-15N HSQC'
'3D HNCO'
'3D HN(CO)CA'
'3D HNCA'
'3D CBCA(CO)NH'
'3D HN(CA)CO'
stop_
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name BRPF1
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 2 2 PRO C C 174.324 0.20 1
2 2 2 PRO CA C 60.300 0.200 1
3 2 2 PRO CB C 29.300 0.200 1
4 3 3 LEU H H 8.376 0.02 1
5 3 3 LEU C C 174.828 0.20 1
6 3 3 LEU CA C 52.900 0.200 1
7 3 3 LEU CB C 39.300 0.200 1
8 3 3 LEU N N 122.392 0.20 1
9 4 4 GLN H H 8.243 0.02 1
10 4 4 GLN C C 172.963 0.20 1
11 4 4 GLN CA C 52.700 0.200 1
12 4 4 GLN CB C 26.200 0.200 1
13 4 4 GLN N N 121.278 0.20 1
14 5 5 LEU H H 8.149 0.02 1
15 5 5 LEU C C 174.185 0.20 1
16 5 5 LEU CA C 55.500 0.200 1
17 5 5 LEU N N 123.013 0.20 1
18 6 6 THR H H 8.016 0.02 1
19 6 6 THR N N 119.734 0.20 1
20 8 8 PHE C C 174.986 0.20 1
21 8 8 PHE CA C 62.400 0.200 1
22 8 8 PHE CB C 36.200 0.200 1
23 9 9 LEU H H 8.181 0.02 1
24 9 9 LEU C C 175.589 0.20 1
25 9 9 LEU CA C 57.200 0.200 1
26 9 9 LEU CB C 37.900 0.200 1
27 9 9 LEU N N 116.478 0.20 1
28 10 10 ILE H H 7.930 0.02 1
29 10 10 ILE C C 175.297 0.20 1
30 10 10 ILE CA C 60.400 0.200 1
31 10 10 ILE CB C 36.700 0.200 1
32 10 10 ILE N N 122.803 0.20 1
33 11 11 LEU H H 8.048 0.02 1
34 11 11 LEU C C 175.284 0.20 1
35 11 11 LEU CA C 52.400 0.200 1
36 11 11 LEU CB C 36.900 0.200 1
37 11 11 LEU N N 113.191 0.20 1
38 12 12 LEU H H 7.539 0.02 1
39 12 12 LEU C C 176.228 0.20 1
40 12 12 LEU CA C 55.600 0.200 1
41 12 12 LEU CB C 38.600 0.200 1
42 12 12 LEU N N 118.456 0.20 1
43 13 13 ARG H H 8.189 0.02 1
44 13 13 ARG C C 176.483 0.20 1
45 13 13 ARG CA C 57.400 0.200 1
46 13 13 ARG CB C 27.200 0.200 1
47 13 13 ARG CD C 43.300 0.200 1
48 13 13 ARG N N 119.449 0.20 1
49 14 14 LYS H H 7.915 0.02 1
50 14 14 LYS C C 176.149 0.20 1
51 14 14 LYS CA C 55.700 0.200 1
52 14 14 LYS CB C 28.900 0.200 1
53 14 14 LYS CE C 42.100 0.200 1
54 14 14 LYS N N 119.273 0.20 1
55 15 15 THR H H 8.212 0.02 1
56 15 15 THR C C 173.010 0.20 1
57 15 15 THR CA C 64.200 0.200 1
58 15 15 THR CB C 64.800 0.200 1
59 15 15 THR N N 117.210 0.20 1
60 16 16 LEU H H 8.752 0.02 1
61 16 16 LEU C C 175.411 0.20 1
62 16 16 LEU CA C 55.800 0.200 1
63 16 16 LEU CB C 38.700 0.200 1
64 16 16 LEU N N 122.936 0.20 1
65 17 17 GLU H H 7.696 0.02 1
66 17 17 GLU C C 176.990 0.20 1
67 17 17 GLU CA C 56.900 0.200 1
68 17 17 GLU CB C 26.600 0.200 1
69 17 17 GLU N N 118.162 0.20 1
70 18 18 GLN H H 7.868 0.02 1
71 18 18 GLN C C 176.470 0.20 1
72 18 18 GLN CA C 56.100 0.200 1
73 18 18 GLN CB C 27.000 0.200 1
74 18 18 GLN N N 118.507 0.20 1
75 19 19 LEU H H 8.259 0.02 1
76 19 19 LEU C C 175.642 0.20 1
77 19 19 LEU CA C 55.000 0.200 1
78 19 19 LEU CB C 39.600 0.200 1
79 19 19 LEU N N 119.926 0.20 1
80 20 20 GLN H H 8.063 0.02 1
81 20 20 GLN C C 176.993 0.20 1
82 20 20 GLN CA C 56.600 0.200 1
83 20 20 GLN CB C 25.500 0.200 1
84 20 20 GLN N N 117.247 0.20 1
85 21 21 GLU H H 7.657 0.02 1
86 21 21 GLU C C 175.659 0.20 1
87 21 21 GLU CA C 55.600 0.200 1
88 21 21 GLU CB C 31.200 0.200 1
89 21 21 GLU N N 118.967 0.20 1
90 22 22 LYS H H 7.367 0.02 1
91 22 22 LYS C C 174.978 0.20 1
92 22 22 LYS CA C 52.100 0.200 1
93 22 22 LYS CB C 32.800 0.200 1
94 22 22 LYS CE C 42.100 0.200 1
95 22 22 LYS N N 113.145 0.20 1
96 23 23 ASP H H 7.649 0.02 1
97 23 23 ASP C C 174.419 0.20 1
98 23 23 ASP CA C 49.200 0.200 1
99 23 23 ASP CB C 37.300 0.200 1
100 23 23 ASP N N 121.218 0.20 1
101 24 24 THR H H 7.813 0.02 1
102 24 24 THR C C 173.773 0.20 1
103 24 24 THR CA C 61.600 0.200 1
104 24 24 THR CB C 65.600 0.200 1
105 24 24 THR N N 116.759 0.20 1
106 25 25 GLY H H 8.815 0.02 1
107 25 25 GLY C C 175.297 0.20 1
108 25 25 GLY CA C 42.000 0.200 1
109 25 25 GLY N N 109.309 0.20 1
110 26 26 ASN H H 8.056 0.02 1
111 26 26 ASN C C 172.710 0.20 1
112 26 26 ASN CA C 51.800 0.200 1
113 26 26 ASN CB C 34.100 0.200 1
114 26 26 ASN N N 118.539 0.20 1
115 27 27 ILE H H 9.323 0.02 1
116 27 27 ILE C C 175.451 0.20 1
117 27 27 ILE CA C 59.800 0.200 1
118 27 27 ILE CB C 35.500 0.200 1
119 27 27 ILE N N 120.609 0.20 1
120 28 28 PHE H H 10.145 0.02 1
121 28 28 PHE C C 172.530 0.20 1
122 28 28 PHE CA C 54.400 0.200 1
123 28 28 PHE CB C 36.500 0.200 1
124 28 28 PHE N N 122.311 0.20 1
125 29 29 SER H H 7.328 0.02 1
126 29 29 SER C C 170.606 0.20 1
127 29 29 SER CA C 59.200 0.200 1
128 29 29 SER CB C 61.500 0.200 1
129 29 29 SER N N 114.799 0.20 1
130 30 30 GLU H H 8.095 0.02 1
131 30 30 GLU CA C 58.900 0.200 1
132 30 30 GLU CB C 27.700 0.200 1
133 30 30 GLU N N 118.788 0.20 1
134 31 31 PRO CB C 30.100 0.200 1
135 33 33 PRO C C 174.378 0.20 1
136 33 33 PRO CA C 63.000 0.200 1
137 33 33 PRO CB C 28.000 0.200 1
138 34 34 LEU H H 8.079 0.02 1
139 34 34 LEU C C 176.056 0.20 1
140 34 34 LEU CA C 54.000 0.200 1
141 34 34 LEU CB C 37.900 0.200 1
142 34 34 LEU N N 128.228 0.20 1
143 35 35 SER H H 8.149 0.02 1
144 35 35 SER C C 172.980 0.20 1
145 35 35 SER CA C 57.600 0.200 1
146 35 35 SER CB C 59.300 0.200 1
147 35 35 SER N N 111.324 0.20 1
148 36 36 GLU H H 7.250 0.02 1
149 36 36 GLU C C 173.716 0.20 1
150 36 36 GLU CA C 53.700 0.200 1
151 36 36 GLU CB C 28.200 0.200 1
152 36 36 GLU N N 118.869 0.20 1
153 37 37 VAL H H 7.250 0.02 1
154 37 37 VAL N N 117.135 0.20 1
155 38 38 PRO C C 173.664 0.20 1
156 38 38 PRO CA C 62.800 0.200 1
157 39 39 ASP H H 8.259 0.02 1
158 39 39 ASP CB C 39.200 0.200 1
159 39 39 ASP N N 119.926 0.20 1
160 40 40 TYR C C 174.986 0.20 1
161 40 40 TYR CA C 54.600 0.200 1
162 40 40 TYR CB C 38.300 0.200 1
163 41 41 LEU H H 6.663 0.02 1
164 41 41 LEU C C 172.909 0.20 1
165 41 41 LEU CA C 57.400 0.200 1
166 41 41 LEU CB C 36.700 0.200 1
167 41 41 LEU N N 120.025 0.20 1
168 42 42 ASP H H 8.439 0.02 1
169 42 42 ASP C C 175.000 0.20 1
170 42 42 ASP CA C 57.400 0.200 1
171 42 42 ASP N N 119.769 0.20 1
172 43 43 HIS H H 8.353 0.02 1
173 43 43 HIS C C 176.564 0.20 1
174 43 43 HIS CA C 56.600 0.200 1
175 43 43 HIS CB C 26.100 0.200 1
176 43 43 HIS N N 117.504 0.20 1
177 44 44 ILE H H 6.921 0.02 1
178 44 44 ILE C C 175.000 0.20 1
179 44 44 ILE CA C 54.600 0.200 1
180 44 44 ILE CB C 35.400 0.200 1
181 44 44 ILE N N 120.578 0.20 1
182 45 45 LYS H H 7.336 0.02 1
183 45 45 LYS C C 173.769 0.20 1
184 45 45 LYS CA C 58.800 0.200 1
185 45 45 LYS CB C 35.200 0.200 1
186 45 45 LYS CE C 42.100 0.200 1
187 45 45 LYS N N 120.481 0.20 1
188 46 46 LYS H H 8.533 0.02 1
189 46 46 LYS CB C 32.700 0.200 1
190 46 46 LYS CE C 42.100 0.200 1
191 46 46 LYS N N 115.945 0.20 1
192 47 47 PRO C C 174.361 0.20 1
193 47 47 PRO CA C 59.900 0.200 1
194 47 47 PRO CB C 28.900 0.200 1
195 48 48 MET H H 8.298 0.02 1
196 48 48 MET CA C 55.900 0.200 1
197 48 48 MET CB C 34.600 0.200 1
198 48 48 MET N N 126.739 0.20 1
199 49 49 ASP C C 175.284 0.20 1
200 49 49 ASP CA C 52.400 0.200 1
201 49 49 ASP CB C 34.600 0.200 1
202 50 50 PHE H H 7.539 0.02 1
203 50 50 PHE C C 171.335 0.20 1
204 50 50 PHE CA C 54.400 0.200 1
205 50 50 PHE CB C 39.900 0.200 1
206 50 50 PHE N N 118.456 0.20 1
207 51 51 PHE H H 8.267 0.02 1
208 51 51 PHE C C 174.185 0.20 1
209 51 51 PHE CA C 63.800 0.200 1
210 51 51 PHE CB C 38.700 0.200 1
211 51 51 PHE N N 122.945 0.20 1
212 52 52 THR H H 8.016 0.02 1
213 52 52 THR CA C 63.100 0.200 1
214 52 52 THR N N 119.734 0.20 1
215 53 53 MET C C 171.468 0.20 1
216 53 53 MET CA C 53.900 0.200 1
217 53 53 MET CB C 30.100 0.200 1
218 54 54 LYS H H 7.766 0.02 1
219 54 54 LYS C C 171.271 0.20 1
220 54 54 LYS CA C 55.000 0.200 1
221 54 54 LYS CB C 33.300 0.200 1
222 54 54 LYS CE C 42.100 0.200 1
223 54 54 LYS N N 121.540 0.20 1
224 55 55 GLN H H 7.782 0.02 1
225 55 55 GLN C C 174.443 0.20 1
226 55 55 GLN CA C 54.000 0.200 1
227 55 55 GLN CB C 29.800 0.200 1
228 55 55 GLN N N 123.689 0.20 1
229 56 56 ASN H H 8.275 0.02 1
230 56 56 ASN C C 175.284 0.20 1
231 56 56 ASN CA C 52.700 0.200 1
232 56 56 ASN N N 120.474 0.20 1
233 57 57 LEU H H 7.539 0.02 1
234 57 57 LEU C C 174.234 0.20 1
235 57 57 LEU CA C 53.400 0.200 1
236 57 57 LEU N N 118.456 0.20 1
237 58 58 GLU H H 7.273 0.02 1
238 58 58 GLU CA C 53.800 0.200 1
239 58 58 GLU CB C 30.200 0.200 1
240 58 58 GLU N N 115.346 0.20 1
241 59 59 ALA C C 173.501 0.20 1
242 59 59 ALA CA C 48.300 0.200 1
243 59 59 ALA CB C 15.500 0.200 1
244 60 60 TYR H H 7.610 0.02 1
245 60 60 TYR C C 173.065 0.20 1
246 60 60 TYR CA C 56.100 0.200 1
247 60 60 TYR CB C 30.600 0.200 1
248 60 60 TYR N N 113.721 0.20 1
249 61 61 ARG H H 7.782 0.02 1
250 61 61 ARG C C 171.335 0.20 1
251 61 61 ARG CA C 60.100 0.200 1
252 61 61 ARG CB C 29.300 0.200 1
253 61 61 ARG CD C 43.300 0.200 1
254 61 61 ARG N N 112.782 0.20 1
255 62 62 TYR H H 8.259 0.02 1
256 62 62 TYR C C 171.511 0.20 1
257 62 62 TYR CA C 52.400 0.200 1
258 62 62 TYR CB C 35.400 0.200 1
259 62 62 TYR N N 118.217 0.20 1
260 63 63 LEU H H 9.198 0.02 1
261 63 63 LEU C C 173.406 0.20 1
262 63 63 LEU CA C 51.500 0.200 1
263 63 63 LEU CB C 39.300 0.200 1
264 63 63 LEU N N 123.251 0.20 1
265 64 64 ASN H H 7.883 0.02 1
266 64 64 ASN C C 171.839 0.20 1
267 64 64 ASN CA C 49.100 0.200 1
268 64 64 ASN CB C 37.600 0.200 1
269 64 64 ASN N N 112.793 0.20 1
270 65 65 PHE H H 9.409 0.02 1
271 65 65 PHE C C 174.307 0.20 1
272 65 65 PHE CA C 60.000 0.200 1
273 65 65 PHE CB C 37.600 0.200 1
274 65 65 PHE N N 120.268 0.20 1
275 66 66 ASP H H 8.314 0.02 1
276 66 66 ASP C C 175.760 0.20 1
277 66 66 ASP CA C 55.400 0.200 1
278 66 66 ASP CB C 36.700 0.200 1
279 66 66 ASP N N 119.194 0.20 1
280 67 67 ASP H H 8.439 0.02 1
281 67 67 ASP C C 174.963 0.20 1
282 67 67 ASP CA C 55.600 0.200 1
283 67 67 ASP CB C 38.700 0.200 1
284 67 67 ASP N N 119.424 0.20 1
285 68 68 PHE H H 8.016 0.02 1
286 68 68 PHE C C 175.612 0.20 1
287 68 68 PHE CA C 58.200 0.200 1
288 68 68 PHE N N 119.734 0.20 1
289 69 69 GLU H H 8.142 0.02 1
290 69 69 GLU C C 175.589 0.20 1
291 69 69 GLU CA C 57.200 0.200 1
292 69 69 GLU CB C 29.100 0.200 1
293 69 69 GLU N N 120.959 0.20 1
294 70 70 GLU H H 7.923 0.02 1
295 70 70 GLU C C 176.914 0.20 1
296 70 70 GLU CA C 55.700 0.200 1
297 70 70 GLU CB C 25.800 0.200 1
298 70 70 GLU N N 118.012 0.20 1
299 71 71 ASP H H 8.548 0.02 1
300 71 71 ASP C C 173.969 0.20 1
301 71 71 ASP CA C 52.400 0.200 1
302 71 71 ASP CB C 34.600 0.200 1
303 71 71 ASP N N 119.352 0.20 1
304 72 72 PHE H H 8.689 0.02 1
305 72 72 PHE CA C 55.300 0.200 1
306 72 72 PHE CB C 39.900 0.200 1
307 72 72 PHE N N 123.818 0.20 1
308 73 73 ASN C C 169.565 0.20 1
309 73 73 ASN CA C 50.300 0.200 1
310 74 74 LEU H H 7.179 0.02 1
311 74 74 LEU C C 172.705 0.20 1
312 74 74 LEU CA C 50.600 0.200 1
313 74 74 LEU CB C 41.000 0.200 1
314 74 74 LEU N N 118.024 0.20 1
315 75 75 ILE H H 9.026 0.02 1
316 75 75 ILE C C 174.730 0.20 1
317 75 75 ILE CA C 59.600 0.200 1
318 75 75 ILE CB C 35.900 0.200 1
319 75 75 ILE N N 117.670 0.20 1
320 76 76 VAL H H 8.799 0.02 1
321 76 76 VAL C C 173.442 0.20 1
322 76 76 VAL CA C 59.400 0.200 1
323 76 76 VAL CB C 35.600 0.200 1
324 76 76 VAL N N 125.774 0.20 1
325 77 77 SER H H 6.874 0.02 1
326 77 77 SER C C 175.051 0.20 1
327 77 77 SER CA C 59.400 0.200 1
328 77 77 SER N N 111.899 0.20 1
329 78 78 ASN H H 8.963 0.02 1
330 78 78 ASN C C 173.442 0.20 1
331 78 78 ASN CA C 52.300 0.200 1
332 78 78 ASN CB C 34.900 0.200 1
333 78 78 ASN N N 121.337 0.20 1
334 79 79 CYS H H 6.874 0.02 1
335 79 79 CYS C C 174.978 0.20 1
336 79 79 CYS CA C 54.800 0.200 1
337 79 79 CYS N N 119.207 0.20 1
338 80 80 LEU H H 7.641 0.02 1
339 80 80 LEU C C 174.937 0.20 1
340 80 80 LEU CA C 53.800 0.200 1
341 80 80 LEU CB C 37.800 0.200 1
342 80 80 LEU N N 120.126 0.20 1
343 81 81 LYS H H 7.711 0.02 1
344 81 81 LYS C C 175.517 0.20 1
345 81 81 LYS CA C 59.500 0.200 1
346 81 81 LYS CB C 30.100 0.200 1
347 81 81 LYS CE C 42.100 0.200 1
348 81 81 LYS N N 116.997 0.20 1
349 82 82 TYR H H 7.993 0.02 1
350 82 82 TYR C C 172.663 0.20 1
351 82 82 TYR CA C 58.500 0.200 1
352 82 82 TYR CB C 37.900 0.200 1
353 82 82 TYR N N 116.810 0.20 1
354 83 83 ASN H H 7.750 0.02 1
355 83 83 ASN C C 170.997 0.20 1
356 83 83 ASN CA C 50.400 0.200 1
357 83 83 ASN CB C 39.200 0.200 1
358 83 83 ASN N N 114.040 0.20 1
359 84 84 ALA H H 8.525 0.02 1
360 84 84 ALA C C 175.022 0.20 1
361 84 84 ALA CA C 48.900 0.200 1
362 84 84 ALA CB C 16.600 0.200 1
363 84 84 ALA N N 121.639 0.20 1
364 85 85 LYS H H 8.126 0.02 1
365 85 85 LYS CA C 54.600 0.200 1
366 85 85 LYS CE C 42.100 0.200 1
367 85 85 LYS N N 119.400 0.20 1
368 86 86 ASP C C 173.413 0.20 1
369 86 86 ASP CA C 51.200 0.200 1
370 86 86 ASP CB C 36.600 0.200 1
371 87 87 THR H H 7.508 0.02 1
372 87 87 THR C C 173.081 0.20 1
373 87 87 THR CA C 58.100 0.200 1
374 87 87 THR CB C 71.300 0.200 1
375 87 87 THR N N 108.424 0.20 1
376 88 88 ILE H H 8.674 0.02 1
377 88 88 ILE CA C 61.400 0.200 1
378 88 88 ILE N N 119.977 0.20 1
379 89 89 PHE C C 173.148 0.20 1
380 89 89 PHE CA C 58.300 0.200 1
381 89 89 PHE CB C 36.900 0.200 1
382 90 90 TYR H H 7.962 0.02 1
383 90 90 TYR CA C 55.800 0.200 1
384 90 90 TYR CB C 38.600 0.200 1
385 90 90 TYR N N 119.807 0.20 1
386 91 91 ARG C C 176.760 0.20 1
387 91 91 ARG CA C 57.000 0.200 1
388 91 91 ARG CB C 27.600 0.200 1
389 91 91 ARG CD C 43.300 0.200 1
390 92 92 ALA H H 8.212 0.02 1
391 92 92 ALA C C 178.101 0.20 1
392 92 92 ALA CA C 52.200 0.200 1
393 92 92 ALA CB C 15.900 0.200 1
394 92 92 ALA N N 121.417 0.20 1
395 93 93 ALA H H 8.415 0.02 1
396 93 93 ALA C C 176.091 0.20 1
397 93 93 ALA CA C 52.500 0.200 1
398 93 93 ALA CB C 15.600 0.200 1
399 93 93 ALA N N 123.221 0.20 1
400 94 94 VAL H H 8.032 0.02 1
401 94 94 VAL C C 176.242 0.20 1
402 94 94 VAL CA C 64.600 0.200 1
403 94 94 VAL CB C 36.400 0.200 1
404 94 94 VAL N N 119.183 0.20 1
405 95 95 ARG H H 7.602 0.02 1
406 95 95 ARG C C 175.589 0.20 1
407 95 95 ARG CA C 56.700 0.200 1
408 95 95 ARG CB C 27.100 0.200 1
409 95 95 ARG CD C 43.300 0.200 1
410 95 95 ARG N N 119.248 0.20 1
411 96 96 LEU H H 8.345 0.02 1
412 96 96 LEU C C 176.903 0.20 1
413 96 96 LEU CA C 55.200 0.200 1
414 96 96 LEU CB C 39.000 0.200 1
415 96 96 LEU N N 121.143 0.20 1
416 97 97 ARG H H 8.603 0.02 1
417 97 97 ARG C C 176.694 0.20 1
418 97 97 ARG CA C 57.200 0.200 1
419 97 97 ARG CB C 27.300 0.200 1
420 97 97 ARG CD C 43.300 0.200 1
421 97 97 ARG N N 120.546 0.20 1
422 98 98 GLU H H 7.829 0.02 1
423 98 98 GLU C C 177.038 0.20 1
424 98 98 GLU CA C 56.400 0.200 1
425 98 98 GLU CB C 27.100 0.200 1
426 98 98 GLU N N 118.956 0.20 1
427 99 99 GLN H H 8.955 0.02 1
428 99 99 GLN C C 176.920 0.20 1
429 99 99 GLN CA C 55.700 0.200 1
430 99 99 GLN CB C 26.700 0.200 1
431 99 99 GLN N N 117.784 0.20 1
432 100 100 GLY H H 9.417 0.02 1
433 100 100 GLY C C 172.576 0.20 1
434 100 100 GLY CA C 43.400 0.200 1
435 100 100 GLY N N 108.845 0.20 1
436 101 101 GLY H H 7.680 0.02 1
437 101 101 GLY C C 173.297 0.20 1
438 101 101 GLY CA C 44.900 0.200 1
439 101 101 GLY N N 108.347 0.20 1
440 102 102 ALA H H 7.320 0.02 1
441 102 102 ALA C C 177.734 0.20 1
442 102 102 ALA CA C 52.500 0.200 1
443 102 102 ALA CB C 15.400 0.200 1
444 102 102 ALA N N 122.453 0.20 1
445 103 103 VAL H H 7.015 0.02 1
446 103 103 VAL C C 178.320 0.20 1
447 103 103 VAL CA C 62.800 0.200 1
448 103 103 VAL CB C 33.700 0.200 1
449 103 103 VAL N N 118.962 0.20 1
450 104 104 LEU H H 7.594 0.02 1
451 104 104 LEU C C 175.589 0.20 1
452 104 104 LEU CA C 55.100 0.200 1
453 104 104 LEU CB C 38.000 0.200 1
454 104 104 LEU N N 121.407 0.20 1
455 105 105 ARG H H 8.353 0.02 1
456 105 105 ARG C C 176.491 0.20 1
457 105 105 ARG CA C 57.200 0.200 1
458 105 105 ARG CB C 26.800 0.200 1
459 105 105 ARG CD C 43.300 0.200 1
460 105 105 ARG N N 119.983 0.20 1
461 106 106 GLN H H 7.383 0.02 1
462 106 106 GLN C C 175.605 0.20 1
463 106 106 GLN CA C 55.600 0.200 1
464 106 106 GLN CB C 25.100 0.200 1
465 106 106 GLN N N 117.527 0.20 1
466 107 107 ALA H H 8.103 0.02 1
467 107 107 ALA C C 176.145 0.20 1
468 107 107 ALA CA C 52.300 0.200 1
469 107 107 ALA CB C 16.800 0.200 1
470 107 107 ALA N N 123.630 0.20 1
471 108 108 ARG H H 8.118 0.02 1
472 108 108 ARG C C 175.753 0.20 1
473 108 108 ARG CA C 56.600 0.200 1
474 108 108 ARG CB C 27.300 0.200 1
475 108 108 ARG CD C 43.300 0.200 1
476 108 108 ARG N N 118.914 0.20 1
477 109 109 ARG H H 7.148 0.02 1
478 109 109 ARG CA C 55.900 0.200 1
479 109 109 ARG CD C 43.300 0.200 1
480 109 109 ARG N N 116.967 0.20 1
481 110 110 GLN C C 175.861 0.20 1
482 110 110 GLN CA C 55.900 0.200 1
483 110 110 GLN CB C 25.700 0.200 1
484 111 111 ALA H H 8.267 0.02 1
485 111 111 ALA C C 177.157 0.20 1
486 111 111 ALA CA C 52.200 0.200 1
487 111 111 ALA CB C 14.900 0.200 1
488 111 111 ALA N N 122.945 0.20 1
489 112 112 GLU H H 8.056 0.02 1
490 112 112 GLU C C 176.805 0.20 1
491 112 112 GLU CA C 55.900 0.200 1
492 112 112 GLU CB C 26.600 0.200 1
493 112 112 GLU N N 117.767 0.20 1
494 113 113 LYS H H 7.555 0.02 1
495 113 113 LYS C C 174.978 0.20 1
496 113 113 LYS CA C 54.800 0.200 1
497 113 113 LYS CB C 29.500 0.200 1
498 113 113 LYS CE C 42.100 0.200 1
499 113 113 LYS N N 118.698 0.20 1
500 114 114 MET H H 7.633 0.02 1
501 114 114 MET C C 173.498 0.20 1
502 114 114 MET CA C 53.700 0.200 1
503 114 114 MET CB C 30.800 0.200 1
504 114 114 MET N N 117.105 0.20 1
505 115 115 GLY H H 7.915 0.02 1
506 115 115 GLY C C 171.468 0.20 1
507 115 115 GLY CA C 43.000 0.200 1
508 115 115 GLY N N 108.310 0.20 1
509 116 116 ILE H H 7.774 0.02 1
510 116 116 ILE C C 171.885 0.20 1
511 116 116 ILE CA C 58.000 0.200 1
512 116 116 ILE CB C 35.600 0.200 1
513 116 116 ILE N N 119.095 0.20 1
514 117 117 ASP H H 7.883 0.02 1
515 117 117 ASP N N 129.346 0.20 1
stop_
save_