data_6102
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Solution structure of conserved protein YbeD from E. coli
;
_BMRB_accession_number 6102
_BMRB_flat_file_name bmr6102.str
_Entry_type original
_Submission_date 2004-02-19
_Accession_date 2004-02-19
_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 Kozlov G. . .
2 Gehring K. . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 336
"13C chemical shifts" 157
"15N chemical shifts" 78
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2005-01-20 original author .
stop_
_Original_release_date 2005-01-20
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'Structural similarity of Ybed protein from Escherichia coli to allosteric regulatory domains'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID ?
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Kozlov G. . .
2 Elias D. . .
3 Semesi A. . .
4 Cygler M. . .
5 Gehring K. . .
stop_
_Journal_abbreviation 'J. Bacteriol.'
_Journal_volume 186
_Journal_issue 23
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 8083
_Page_last 8088
_Year 2004
_Details .
loop_
_Keyword
'mixed alpha-beta fold'
'Structural Genomics'
stop_
save_
##################################
# Molecular system description #
##################################
save_system_YbeD
_Saveframe_category molecular_system
_Mol_system_name 'Hypothetical UPF0250 protein ybeD'
_Abbreviation_common YbeD
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'YbeD, chain 1' $YbeD
'YbeD, chain 2' $YbeD
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state dimer
_System_paramagnetic no
_System_thiol_state 'not present'
loop_
_Magnetic_equivalence_ID
_Magnetically_equivalent_system_component
1 'YbeD, chain 1'
1 'YbeD, chain 2'
stop_
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_YbeD
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common YbeD
_Abbreviation_common YbeD
_Molecular_mass 12403
_Mol_thiol_state 'not present'
_Details 'The extra residues come from the N-terminal His-tag was not assigned'
##############################
# Polymer residue sequence #
##############################
_Residue_count 109
_Mol_residue_sequence
;
MGTSHHHHHHSSGRENLYFQ
GHMKTKLNELLEFPTPFTYK
VMGQALPELVDQVVEVVQRH
APGDYTPTVKPSSKGNYHSV
SITINATHIEQVETLYEELG
KIDIVRMVL
;
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 -22 MET 2 -21 GLY 3 -20 THR 4 -19 SER 5 -18 HIS
6 -17 HIS 7 -16 HIS 8 -15 HIS 9 -14 HIS 10 -13 HIS
11 -12 SER 12 -11 SER 13 -10 GLY 14 -9 ARG 15 -8 GLU
16 -7 ASN 17 -6 LEU 18 -5 TYR 19 -4 PHE 20 -3 GLN
21 -2 GLY 22 -1 HIS 23 1 MET 24 2 LYS 25 3 THR
26 4 LYS 27 5 LEU 28 6 ASN 29 7 GLU 30 8 LEU
31 9 LEU 32 10 GLU 33 11 PHE 34 12 PRO 35 13 THR
36 14 PRO 37 15 PHE 38 16 THR 39 17 TYR 40 18 LYS
41 19 VAL 42 20 MET 43 21 GLY 44 22 GLN 45 23 ALA
46 24 LEU 47 25 PRO 48 26 GLU 49 27 LEU 50 28 VAL
51 29 ASP 52 30 GLN 53 31 VAL 54 32 VAL 55 33 GLU
56 34 VAL 57 35 VAL 58 36 GLN 59 37 ARG 60 38 HIS
61 39 ALA 62 40 PRO 63 41 GLY 64 42 ASP 65 43 TYR
66 44 THR 67 45 PRO 68 46 THR 69 47 VAL 70 48 LYS
71 49 PRO 72 50 SER 73 51 SER 74 52 LYS 75 53 GLY
76 54 ASN 77 55 TYR 78 56 HIS 79 57 SER 80 58 VAL
81 59 SER 82 60 ILE 83 61 THR 84 62 ILE 85 63 ASN
86 64 ALA 87 65 THR 88 66 HIS 89 67 ILE 90 68 GLU
91 69 GLN 92 70 VAL 93 71 GLU 94 72 THR 95 73 LEU
96 74 TYR 97 75 GLU 98 76 GLU 99 77 LEU 100 78 GLY
101 79 LYS 102 80 ILE 103 81 ASP 104 82 ILE 105 83 VAL
106 84 ARG 107 85 MET 108 86 VAL 109 87 LEU
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2014-11-16
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 1RWU "Solution Structure Of Conserved Protein Ybed From E. Coli" 100.00 109 100.00 100.00 5.02e-73
DBJ BAA35274 "conserved hypothetical protein [Escherichia coli str. K-12 substr. W3110]" 79.82 87 100.00 100.00 3.92e-55
DBJ BAB34092 "hypothetical protein [Escherichia coli O157:H7 str. Sakai]" 79.82 87 100.00 100.00 3.92e-55
DBJ BAG76222 "conserved hypothetical protein [Escherichia coli SE11]" 79.82 87 100.00 100.00 3.92e-55
DBJ BAI24034 "conserved predicted protein [Escherichia coli O26:H11 str. 11368]" 79.82 87 100.00 100.00 3.92e-55
DBJ BAI29501 "conserved predicted protein [Escherichia coli O103:H2 str. 12009]" 79.82 87 100.00 100.00 3.92e-55
EMBL CAD05113 "conserved hypothetical protein [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 79.82 87 97.70 98.85 6.65e-54
EMBL CAP75130 "UPF0250 protein ybeD [Escherichia coli LF82]" 79.82 87 100.00 100.00 3.92e-55
EMBL CAQ31106 "conserved protein [Escherichia coli BL21(DE3)]" 79.82 87 100.00 100.00 3.92e-55
EMBL CAQ89971 "conserved hypothetical protein [Escherichia fergusonii ATCC 35469]" 79.82 87 100.00 100.00 3.92e-55
EMBL CAQ97484 "conserved hypothetical protein [Escherichia coli IAI1]" 79.82 87 100.00 100.00 3.92e-55
GB AAA66341 "ORF 1 [Escherichia coli str. K-12 substr. W3110]" 79.82 87 100.00 100.00 3.92e-55
GB AAB40831 "hypothetical protein [Escherichia coli]" 79.82 87 100.00 100.00 3.92e-55
GB AAC73732 "UPF0250 family protein [Escherichia coli str. K-12 substr. MG1655]" 79.82 87 100.00 100.00 3.92e-55
GB AAG54965 "orf, hypothetical protein [Escherichia coli O157:H7 str. EDL933]" 79.82 87 100.00 100.00 3.92e-55
GB AAL19587 "putative cytoplasmic protein [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 79.82 87 97.70 98.85 6.65e-54
PIR AG0580 "conserved hypothetical protein STY0687 [imported] - Salmonella enterica subsp. enterica serovar Typhi (strain CT18)" 79.82 87 97.70 98.85 6.65e-54
REF NP_286357 "hypothetical protein Z0776 [Escherichia coli O157:H7 str. EDL933]" 79.82 87 100.00 100.00 3.92e-55
REF NP_308696 "hypothetical protein ECs0669 [Escherichia coli O157:H7 str. Sakai]" 79.82 87 100.00 100.00 3.92e-55
REF NP_415164 "UPF0250 family protein [Escherichia coli str. K-12 substr. MG1655]" 79.82 87 100.00 100.00 3.92e-55
REF NP_455212 "hypothetical protein STY0687 [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 79.82 87 97.70 98.85 6.65e-54
REF NP_459628 "hypothetical protein STM0636 [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 79.82 87 97.70 98.85 6.65e-54
SP A1A8Q6 "RecName: Full=UPF0250 protein YbeD [Escherichia coli APEC O1]" 79.82 87 100.00 100.00 3.92e-55
SP A7ZJ19 "RecName: Full=UPF0250 protein YbeD [Escherichia coli E24377A]" 79.82 87 100.00 100.00 3.92e-55
SP A7ZXQ8 "RecName: Full=UPF0250 protein YbeD [Escherichia coli HS]" 79.82 87 100.00 100.00 3.92e-55
SP A8AJH3 "RecName: Full=UPF0250 protein CKO_02527 [Citrobacter koseri ATCC BAA-895]" 79.82 87 97.70 98.85 6.65e-54
SP A9MKE1 "RecName: Full=UPF0250 protein YbeD [Salmonella enterica subsp. arizonae serovar 62:z4,z23:-]" 79.82 87 97.70 98.85 6.65e-54
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$YbeD 'E. coli' 562 Eubacteria . Escherichia coli
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
$YbeD '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
$YbeD 2 mM '[U-13C; U-15N]'
'phosphate buffer' 50 mM 'natural abundance'
NaCl 300 mM 'natural abundance'
'sodium azide' 0.1 mM 'natural abundance'
H2O 90 % 'natural abundance'
D2O 10 % 'natural abundance'
stop_
save_
save_sample_2
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$YbeD 2 mM [U-15N]
'phosphate buffer' 50 mM 'natural abundance'
NaCl 300 mM 'natural abundance'
'sodium azide' 0.1 mM 'natural abundance'
H2O 90 % 'natural abundance'
D2O 10 % 'natural abundance'
stop_
save_
save_sample_3
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$YbeD 2 mM .
'phosphate buffer' 50 mM .
NaCl 300 mM .
'sodium azide' 0.1 mM .
D2O 100 % .
stop_
save_
############################
# Computer software used #
############################
save_XWINNMR
_Saveframe_category software
_Name XWINNMR
_Version 2.1
loop_
_Task
collection
processing
stop_
_Details 'Bruker Biospin'
save_
save_GIFA
_Saveframe_category software
_Name GIFA
_Version 4.31
loop_
_Task
processing
stop_
_Details Delsuc
save_
save_XEASY
_Saveframe_category software
_Name XEASY
_Version 1.3.13
loop_
_Task
'data analysis'
stop_
_Details Wuthrich
save_
save_CYANA
_Saveframe_category software
_Name CYANA
_Version 1.0.6
loop_
_Task
'structure solution'
stop_
_Details Guentert
save_
save_Xplor-NIH
_Saveframe_category software
_Name Xplor-NIH
_Version 2.9.2
loop_
_Task
refinement
stop_
_Details Clore
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model DRX
_Field_strength 500
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_3D_15N-separated_NOESY_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 15N-separated NOESY'
_Sample_label .
save_
save_HNHA_2
_Saveframe_category NMR_applied_experiment
_Experiment_name HNHA
_Sample_label .
save_
save_2D_NOESY_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D NOESY'
_Sample_label .
save_
#######################
# Sample conditions #
#######################
save_sample_cond_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH 6.3 0.1 pH
temperature 298 0.5 K
'ionic strength' 300 . mM
pressure 1 . atm
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference
_Saveframe_category chemical_shift_reference
_Details .
loop_
_Mol_common_name
_Atom_type
_Atom_isotope_number
_Atom_group
_Chem_shift_units
_Chem_shift_value
_Reference_method
_Reference_type
_External_reference_sample_geometry
_External_reference_location
_External_reference_axis
_Indirect_shift_ratio
_Indirect_shift_ratio_citation_label
_Correction_value_citation_label
DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation
DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation
DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_chemical_shift_set_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_cond_1
_Chem_shift_reference_set_label $chemical_shift_reference
_Mol_system_component_name 'YbeD, chain 1'
_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 23 MET CA C 55.4 0.20 1
2 1 23 MET CB C 32.1 0.20 1
3 2 24 LYS N N 121.2 0.25 1
4 2 24 LYS H H 8.29 0.01 1
5 2 24 LYS CA C 56.7 0.20 1
6 2 24 LYS CB C 32.3 0.20 1
7 3 25 THR N N 114.9 0.25 1
8 3 25 THR H H 8.04 0.01 1
9 3 25 THR CA C 62.4 0.20 1
10 3 25 THR CB C 67.9 0.20 1
11 4 26 LYS N N 122.1 0.25 1
12 4 26 LYS H H 8.16 0.01 1
13 4 26 LYS CA C 56.2 0.20 1
14 4 26 LYS CB C 30.1 0.20 1
15 5 27 LEU N N 120.6 0.25 1
16 5 27 LEU H H 8.23 0.01 1
17 5 27 LEU CA C 55.5 0.20 1
18 5 27 LEU CB C 41.1 0.20 1
19 6 28 ASN N N 117.3 0.25 1
20 6 28 ASN H H 8.20 0.01 1
21 6 28 ASN CA C 53.6 0.20 1
22 6 28 ASN CB C 38.1 0.20 1
23 7 29 GLU N N 117.7 0.25 1
24 7 29 GLU H H 7.85 0.01 1
25 7 29 GLU CA C 55.7 0.20 1
26 7 29 GLU CB C 30.0 0.20 1
27 8 30 LEU N N 121.1 0.25 1
28 8 30 LEU H H 7.71 0.01 1
29 8 30 LEU CA C 53.8 0.20 1
30 8 30 LEU HA H 4.23 0.01 1
31 8 30 LEU CB C 41.1 0.20 1
32 8 30 LEU HB2 H 1.67 0.01 1
33 8 30 LEU HD1 H 0.79 0.01 1
34 9 31 LEU N N 122.9 0.25 1
35 9 31 LEU H H 7.84 0.01 1
36 9 31 LEU CA C 54.1 0.20 1
37 9 31 LEU HA H 4.28 0.01 1
38 9 31 LEU CB C 42.7 0.20 1
39 9 31 LEU HB2 H 1.48 0.01 1
40 9 31 LEU HG H 1.06 0.01 1
41 9 31 LEU HD1 H 0.80 0.01 1
42 10 32 GLU N N 120.8 0.25 1
43 10 32 GLU H H 7.77 0.01 1
44 10 32 GLU CA C 55.2 0.20 1
45 10 32 GLU HA H 4.21 0.01 1
46 10 32 GLU CB C 30.2 0.20 1
47 10 32 GLU HB2 H 1.75 0.01 1
48 10 32 GLU HG2 H 2.10 0.01 1
49 11 33 PHE N N 117.8 0.25 1
50 11 33 PHE H H 8.53 0.01 1
51 11 33 PHE HA H 3.87 0.01 1
52 11 33 PHE HB2 H 3.12 0.01 2
53 11 33 PHE HB3 H 3.04 0.01 2
54 11 33 PHE HD1 H 7.03 0.01 1
55 11 33 PHE HE1 H 7.29 0.01 1
56 12 34 PRO CA C 61.2 0.20 1
57 12 34 PRO HA H 5.41 0.01 1
58 12 34 PRO CB C 34.7 0.20 1
59 12 34 PRO HB2 H 2.19 0.01 1
60 13 35 THR N N 117.6 0.25 1
61 13 35 THR H H 8.76 0.01 1
62 13 35 THR CA C 57.2 0.20 1
63 13 35 THR HA H 5.12 0.01 1
64 13 35 THR HB H 4.24 0.01 1
65 13 35 THR HG2 H 0.92 0.01 1
66 14 36 PRO CA C 61.5 0.20 1
67 14 36 PRO HA H 5.39 0.01 1
68 14 36 PRO CB C 31.6 0.20 1
69 14 36 PRO HB2 H 1.09 0.01 1
70 14 36 PRO HG2 H 1.77 0.01 1
71 15 37 PHE N N 126.5 0.25 1
72 15 37 PHE H H 9.20 0.01 1
73 15 37 PHE CA C 58.2 0.20 1
74 15 37 PHE HA H 4.34 0.01 1
75 15 37 PHE CB C 43.2 0.20 1
76 15 37 PHE HB2 H 2.77 0.01 2
77 15 37 PHE HB3 H 2.64 0.01 2
78 15 37 PHE HD1 H 6.54 0.01 1
79 15 37 PHE HE1 H 6.61 0.01 1
80 16 38 THR N N 126.1 0.25 1
81 16 38 THR H H 7.88 0.01 1
82 16 38 THR CA C 60.7 0.20 1
83 16 38 THR HA H 5.01 0.01 1
84 16 38 THR CB C 69.0 0.20 1
85 16 38 THR HB H 3.45 0.01 1
86 16 38 THR HG2 H 0.96 0.01 1
87 17 39 TYR N N 126.3 0.25 1
88 17 39 TYR H H 9.00 0.01 1
89 17 39 TYR CA C 56.7 0.20 1
90 17 39 TYR HA H 4.50 0.01 1
91 17 39 TYR CB C 40.6 0.20 1
92 17 39 TYR HB2 H 2.58 0.01 2
93 17 39 TYR HB3 H 2.46 0.01 2
94 17 39 TYR HE1 H 6.91 0.01 1
95 17 39 TYR HD1 H 6.62 0.01 1
96 18 40 LYS N N 122.9 0.25 1
97 18 40 LYS H H 8.91 0.01 1
98 18 40 LYS CA C 54.1 0.20 1
99 18 40 LYS CB C 33.3 0.20 1
100 18 40 LYS HB2 H 1.68 0.01 2
101 18 40 LYS HB3 H 1.57 0.01 2
102 18 40 LYS HG2 H 1.18 0.01 1
103 19 41 VAL N N 126.5 0.25 1
104 19 41 VAL H H 9.46 0.01 1
105 19 41 VAL CA C 60.5 0.20 1
106 19 41 VAL HA H 4.43 0.01 1
107 19 41 VAL CB C 33.3 0.20 1
108 19 41 VAL HB H 2.19 0.01 1
109 19 41 VAL HG1 H 0.94 0.01 1
110 19 41 VAL HG2 H 0.89 0.01 1
111 20 42 MET N N 126.9 0.25 1
112 20 42 MET H H 9.10 0.01 1
113 20 42 MET CA C 52.7 0.20 1
114 20 42 MET HA H 5.59 0.01 1
115 20 42 MET CB C 33.8 0.20 1
116 20 42 MET HB2 H 1.97 0.01 1
117 20 42 MET HG2 H 2.42 0.01 1
118 21 43 GLY N N 111.9 0.25 1
119 21 43 GLY H H 9.22 0.01 1
120 21 43 GLY CA C 45.1 0.20 1
121 21 43 GLY HA2 H 4.67 0.01 2
122 21 43 GLY HA3 H 4.14 0.01 2
123 22 44 GLN N N 118.4 0.25 1
124 22 44 GLN H H 8.32 0.01 1
125 22 44 GLN CA C 56.1 0.20 1
126 22 44 GLN HA H 4.15 0.01 1
127 22 44 GLN CB C 30.0 0.20 1
128 22 44 GLN HB2 H 2.12 0.01 2
129 22 44 GLN HB3 H 2.07 0.01 2
130 22 44 GLN HG2 H 2.46 0.01 2
131 22 44 GLN HG3 H 2.40 0.01 2
132 23 45 ALA N N 123.5 0.25 1
133 23 45 ALA H H 7.74 0.01 1
134 23 45 ALA CA C 50.2 0.20 1
135 23 45 ALA HA H 3.10 0.01 1
136 23 45 ALA HB H 0.52 0.01 1
137 23 45 ALA CB C 16.2 0.20 1
138 24 46 LEU N N 127.0 0.25 1
139 24 46 LEU H H 8.32 0.01 1
140 24 46 LEU HA H 4.81 0.01 1
141 24 46 LEU HB2 H 1.77 0.01 1
142 24 46 LEU HD1 H 0.84 0.01 1
143 24 46 LEU HD2 H 0.79 0.01 1
144 25 47 PRO CA C 64.1 0.20 1
145 25 47 PRO CB C 31.8 0.20 1
146 25 47 PRO HB2 H 2.40 0.01 1
147 25 47 PRO HG2 H 1.77 0.01 1
148 26 48 GLU N N 115.3 0.25 1
149 26 48 GLU H H 9.56 0.01 1
150 26 48 GLU CA C 57.4 0.20 1
151 26 48 GLU HA H 4.28 0.01 1
152 26 48 GLU CB C 28.3 0.20 1
153 26 48 GLU HB2 H 2.08 0.01 1
154 26 48 GLU HG2 H 2.26 0.01 2
155 26 48 GLU HG3 H 2.21 0.01 2
156 27 49 LEU N N 121.9 0.25 1
157 27 49 LEU H H 7.76 0.01 1
158 27 49 LEU CA C 58.1 0.20 1
159 27 49 LEU HA H 4.26 0.01 1
160 27 49 LEU CB C 40.3 0.20 1
161 27 49 LEU HB2 H 1.75 0.01 1
162 27 49 LEU HD1 H 0.90 0.01 1
163 28 50 VAL N N 115.4 0.25 1
164 28 50 VAL H H 7.41 0.01 1
165 28 50 VAL CA C 65.6 0.20 1
166 28 50 VAL HA H 3.37 0.01 1
167 28 50 VAL CB C 31.1 0.20 1
168 28 50 VAL HB H 2.06 0.01 1
169 28 50 VAL HG1 H 0.97 0.01 1
170 29 51 ASP N N 118.1 0.25 1
171 29 51 ASP H H 7.05 0.01 1
172 29 51 ASP CA C 56.2 0.20 1
173 29 51 ASP HA H 4.26 0.01 1
174 29 51 ASP CB C 39.9 0.20 1
175 29 51 ASP HB2 H 2.62 0.01 1
176 30 52 GLN N N 118.5 0.25 1
177 30 52 GLN H H 8.25 0.01 1
178 30 52 GLN CA C 58.3 0.20 1
179 30 52 GLN HA H 4.08 0.01 1
180 30 52 GLN CB C 28.9 0.20 1
181 30 52 GLN HB2 H 2.09 0.01 1
182 30 52 GLN HG2 H 2.31 0.01 1
183 31 53 VAL N N 119.7 0.25 1
184 31 53 VAL H H 8.06 0.01 1
185 31 53 VAL CA C 65.3 0.20 1
186 31 53 VAL HA H 3.31 0.01 1
187 31 53 VAL CB C 31.5 0.20 1
188 31 53 VAL HB H 2.19 0.01 1
189 31 53 VAL HG1 H 0.92 0.01 1
190 31 53 VAL HG2 H 0.69 0.01 1
191 32 54 VAL N N 118.2 0.25 1
192 32 54 VAL H H 8.39 0.01 1
193 32 54 VAL CA C 66.1 0.20 1
194 32 54 VAL HA H 3.08 0.01 1
195 32 54 VAL CB C 31.3 0.20 1
196 32 54 VAL HB H 2.10 0.01 1
197 32 54 VAL HG1 H 0.95 0.01 1
198 33 55 GLU N N 118.5 0.25 1
199 33 55 GLU H H 7.88 0.01 1
200 33 55 GLU CA C 58.6 0.20 1
201 33 55 GLU HA H 3.97 0.01 1
202 33 55 GLU CB C 29.4 0.20 1
203 33 55 GLU HB2 H 2.09 0.01 1
204 33 55 GLU HG2 H 2.30 0.01 1
205 34 56 VAL N N 118.6 0.25 1
206 34 56 VAL H H 7.51 0.01 1
207 34 56 VAL CA C 65.6 0.20 1
208 34 56 VAL HA H 3.46 0.01 1
209 34 56 VAL CB C 31.5 0.20 1
210 34 56 VAL HB H 2.06 0.01 1
211 34 56 VAL HG1 H 1.04 0.01 1
212 34 56 VAL HG2 H 0.74 0.01 1
213 35 57 VAL N N 119.1 0.25 1
214 35 57 VAL H H 8.16 0.01 1
215 35 57 VAL CA C 65.6 0.20 1
216 35 57 VAL HA H 3.50 0.01 1
217 35 57 VAL CB C 30.7 0.20 1
218 35 57 VAL HB H 1.76 0.01 1
219 35 57 VAL HG1 H 0.72 0.01 1
220 35 57 VAL HG2 H 0.39 0.01 1
221 36 58 GLN N N 116.4 0.25 1
222 36 58 GLN H H 8.79 0.01 1
223 36 58 GLN CA C 57.3 0.20 1
224 36 58 GLN HA H 4.13 0.01 1
225 36 58 GLN CB C 28.3 0.20 1
226 36 58 GLN HB2 H 2.19 0.01 2
227 36 58 GLN HB3 H 2.07 0.01 2
228 36 58 GLN HG2 H 2.74 0.01 1
229 37 59 ARG N N 116.0 0.25 1
230 37 59 ARG H H 7.25 0.01 1
231 37 59 ARG CA C 57.6 0.20 1
232 37 59 ARG HA H 3.85 0.01 1
233 37 59 ARG CB C 30.2 0.20 1
234 37 59 ARG HB2 H 1.72 0.01 1
235 37 59 ARG HG2 H 1.47 0.01 2
236 37 59 ARG HG3 H 1.20 0.01 2
237 38 60 HIS N N 113.8 0.25 1
238 38 60 HIS H H 7.00 0.01 1
239 38 60 HIS CA C 55.5 0.20 1
240 38 60 HIS HA H 4.65 0.01 1
241 38 60 HIS CB C 32.7 0.20 1
242 38 60 HIS HB2 H 3.18 0.01 2
243 38 60 HIS HB3 H 2.57 0.01 2
244 38 60 HIS HD2 H 7.06 0.01 1
245 38 60 HIS HE1 H 8.26 0.01 1
246 39 61 ALA N N 125.6 0.25 1
247 39 61 ALA H H 9.02 0.01 1
248 39 61 ALA CA C 49.2 0.20 1
249 39 61 ALA HA H 4.74 0.01 1
250 39 61 ALA HB H 1.25 0.01 1
251 40 62 PRO CA C 62.7 0.20 1
252 40 62 PRO CB C 31.7 0.20 1
253 40 62 PRO HB2 H 2.48 0.01 2
254 40 62 PRO HB3 H 2.30 0.01 2
255 40 62 PRO HG2 H 2.04 0.01 2
256 40 62 PRO HG3 H 1.91 0.01 2
257 41 63 GLY N N 110.7 0.25 1
258 41 63 GLY H H 8.58 0.01 1
259 41 63 GLY CA C 44.1 0.20 1
260 41 63 GLY HA2 H 3.77 0.01 1
261 42 64 ASP N N 119.3 0.25 1
262 42 64 ASP H H 7.88 0.01 1
263 42 64 ASP CA C 52.1 0.20 1
264 42 64 ASP HA H 4.80 0.01 1
265 42 64 ASP CB C 41.4 0.20 1
266 42 64 ASP HB2 H 2.48 0.01 2
267 42 64 ASP HB3 H 2.29 0.01 2
268 43 65 TYR N N 120.7 0.25 1
269 43 65 TYR H H 8.60 0.01 1
270 43 65 TYR CA C 56.8 0.20 1
271 43 65 TYR HA H 4.73 0.01 1
272 43 65 TYR CB C 42.7 0.20 1
273 43 65 TYR HB2 H 2.83 0.01 2
274 43 65 TYR HB3 H 2.58 0.01 2
275 43 65 TYR HE1 H 6.87 0.01 1
276 43 65 TYR HD1 H 7.01 0.01 1
277 44 66 THR N N 116.7 0.25 1
278 44 66 THR H H 9.01 0.01 1
279 44 66 THR CA C 57.1 0.20 1
280 44 66 THR HA H 4.74 0.01 1
281 44 66 THR HB H 4.13 0.01 1
282 44 66 THR HG2 H 1.17 0.01 1
283 45 67 PRO CA C 61.2 0.20 1
284 45 67 PRO CB C 32.9 0.20 1
285 45 67 PRO HB2 H 1.68 0.01 1
286 45 67 PRO HG2 H 2.03 0.01 1
287 46 68 THR N N 115.4 0.25 1
288 46 68 THR H H 8.43 0.01 1
289 46 68 THR CA C 60.3 0.20 1
290 46 68 THR HA H 4.54 0.01 1
291 46 68 THR CB C 68.8 0.20 1
292 46 68 THR HB H 4.05 0.01 1
293 46 68 THR HG2 H 1.18 0.01 1
294 47 69 VAL N N 127.5 0.25 1
295 47 69 VAL H H 8.85 0.01 1
296 47 69 VAL CA C 60.0 0.20 1
297 47 69 VAL HA H 4.78 0.01 1
298 47 69 VAL CB C 33.2 0.20 1
299 47 69 VAL HB H 1.79 0.01 1
300 47 69 VAL HG1 H 0.80 0.01 1
301 47 69 VAL HG2 H 0.50 0.01 1
302 48 70 LYS N N 127.8 0.25 1
303 48 70 LYS H H 8.80 0.01 1
304 48 70 LYS CA C 51.9 0.20 1
305 48 70 LYS HA H 4.84 0.01 1
306 48 70 LYS HB2 H 1.60 0.01 1
307 48 70 LYS HG2 H 1.35 0.01 1
308 49 71 PRO CA C 61.7 0.20 1
309 49 71 PRO CB C 31.7 0.20 1
310 50 72 SER N N 122.4 0.25 1
311 50 72 SER H H 8.55 0.01 1
312 51 73 SER CA C 57.4 0.20 1
313 51 73 SER CB C 62.3 0.20 1
314 52 74 LYS N N 120.9 0.25 1
315 52 74 LYS H H 8.38 0.01 1
316 52 74 LYS CA C 54.8 0.20 1
317 52 74 LYS HA H 4.25 0.01 1
318 52 74 LYS CB C 32.9 0.20 1
319 52 74 LYS HB2 H 1.83 0.01 1
320 53 75 GLY N N 108.4 0.25 1
321 53 75 GLY H H 8.08 0.01 1
322 53 75 GLY HA2 H 3.94 0.01 1
323 54 76 ASN CA C 52.2 0.20 1
324 54 76 ASN CB C 37.1 0.20 1
325 54 76 ASN HB2 H 2.60 0.01 2
326 54 76 ASN HB3 H 2.53 0.01 2
327 55 77 TYR N N 117.1 0.25 1
328 55 77 TYR H H 7.78 0.01 1
329 55 77 TYR CA C 55.1 0.20 1
330 55 77 TYR HA H 5.03 0.01 1
331 55 77 TYR CB C 40.6 0.20 1
332 55 77 TYR HB2 H 3.16 0.01 2
333 55 77 TYR HB3 H 2.73 0.01 2
334 55 77 TYR HD1 H 6.87 0.01 1
335 56 78 HIS N N 119.9 0.25 1
336 56 78 HIS H H 9.07 0.01 1
337 56 78 HIS CA C 52.7 0.20 1
338 56 78 HIS HA H 5.21 0.01 1
339 56 78 HIS CB C 35.2 0.20 1
340 56 78 HIS HB2 H 2.74 0.01 1
341 56 78 HIS HD2 H 7.25 0.01 1
342 57 79 SER N N 115.1 0.25 1
343 57 79 SER H H 8.80 0.01 1
344 57 79 SER CA C 55.3 0.20 1
345 57 79 SER HA H 5.49 0.01 1
346 57 79 SER CB C 63.6 0.20 1
347 57 79 SER HB2 H 3.67 0.01 2
348 57 79 SER HB3 H 3.62 0.01 2
349 58 80 VAL N N 128.2 0.25 1
350 58 80 VAL H H 9.68 0.01 1
351 58 80 VAL CA C 59.5 0.20 1
352 58 80 VAL HA H 4.77 0.01 1
353 58 80 VAL CB C 34.2 0.20 1
354 58 80 VAL HB H 2.01 0.01 1
355 58 80 VAL HG1 H 0.89 0.01 1
356 58 80 VAL HG2 H 0.79 0.01 1
357 59 81 SER N N 123.3 0.25 1
358 59 81 SER H H 8.95 0.01 1
359 59 81 SER CA C 55.6 0.20 1
360 59 81 SER HA H 5.77 0.01 1
361 59 81 SER CB C 62.8 0.20 1
362 59 81 SER HB2 H 3.66 0.01 2
363 59 81 SER HB3 H 3.64 0.01 2
364 60 82 ILE N N 125.1 0.25 1
365 60 82 ILE H H 8.88 0.01 1
366 60 82 ILE HA H 4.77 0.01 1
367 60 82 ILE CB C 42.2 0.20 1
368 60 82 ILE HB H 1.37 0.01 1
369 60 82 ILE HG2 H 0.79 0.01 1
370 61 83 THR N N 126.4 0.25 1
371 61 83 THR H H 8.79 0.01 1
372 61 83 THR CA C 60.4 0.20 1
373 61 83 THR HA H 5.22 0.01 1
374 61 83 THR CB C 69.3 0.20 1
375 61 83 THR HG2 H 0.97 0.01 1
376 62 84 ILE N N 119.1 0.25 1
377 62 84 ILE H H 9.19 0.01 1
378 62 84 ILE CA C 57.5 0.20 1
379 62 84 ILE HA H 4.80 0.01 1
380 62 84 ILE CB C 40.9 0.20 1
381 62 84 ILE HB H 1.57 0.01 1
382 62 84 ILE HG2 H 0.84 0.01 1
383 62 84 ILE HD1 H 0.79 0.01 1
384 63 85 ASN N N 121.3 0.25 1
385 63 85 ASN H H 8.69 0.01 1
386 63 85 ASN CA C 51.7 0.20 1
387 63 85 ASN HA H 4.84 0.01 1
388 63 85 ASN CB C 37.7 0.20 1
389 63 85 ASN HB2 H 2.77 0.01 2
390 63 85 ASN HB3 H 2.55 0.01 2
391 63 85 ASN HD21 H 7.53 0.01 2
392 63 85 ASN HD22 H 6.66 0.01 2
393 64 86 ALA N N 128.3 0.25 1
394 64 86 ALA H H 8.83 0.01 1
395 64 86 ALA CA C 50.6 0.20 1
396 64 86 ALA HA H 4.79 0.01 1
397 64 86 ALA HB H 1.45 0.01 1
398 64 86 ALA CB C 20.2 0.20 1
399 65 87 THR N N 110.7 0.25 1
400 65 87 THR H H 9.69 0.01 1
401 65 87 THR CA C 61.1 0.20 1
402 65 87 THR HA H 4.41 0.01 1
403 65 87 THR CB C 69.1 0.20 1
404 65 87 THR HB H 4.38 0.01 1
405 65 87 THR HG2 H 1.26 0.01 1
406 66 88 HIS N N 117.2 0.25 1
407 66 88 HIS H H 7.10 0.01 1
408 66 88 HIS CA C 54.1 0.20 1
409 66 88 HIS HA H 3.37 0.01 1
410 66 88 HIS CB C 30.2 0.20 1
411 66 88 HIS HB2 H 2.92 0.01 1
412 67 89 ILE N N 122.8 0.25 1
413 67 89 ILE H H 8.36 0.01 1
414 67 89 ILE CA C 61.3 0.20 1
415 67 89 ILE HA H 3.73 0.01 1
416 67 89 ILE CB C 37.9 0.20 1
417 67 89 ILE HB H 1.82 0.01 1
418 67 89 ILE HG2 H 0.90 0.01 1
419 68 90 GLU N N 122.1 0.25 1
420 68 90 GLU H H 9.35 0.01 1
421 68 90 GLU CA C 59.3 0.20 1
422 68 90 GLU HA H 4.07 0.01 1
423 68 90 GLU CB C 27.7 0.20 1
424 68 90 GLU HB2 H 2.01 0.01 2
425 68 90 GLU HB3 H 1.97 0.01 2
426 68 90 GLU HG2 H 2.49 0.01 2
427 68 90 GLU HG3 H 2.26 0.01 2
428 69 91 GLN N N 120.8 0.25 1
429 69 91 GLN H H 6.38 0.01 1
430 69 91 GLN CA C 57.1 0.20 1
431 69 91 GLN HA H 3.82 0.01 1
432 69 91 GLN CB C 28.6 0.20 1
433 69 91 GLN HB2 H 2.23 0.01 1
434 69 91 GLN HG2 H 2.14 0.01 1
435 70 92 VAL N N 118.0 0.25 1
436 70 92 VAL H H 6.73 0.01 1
437 70 92 VAL CA C 62.7 0.20 1
438 70 92 VAL HA H 3.65 0.01 1
439 70 92 VAL CB C 31.3 0.20 1
440 70 92 VAL HB H 1.96 0.01 1
441 70 92 VAL HG1 H 0.64 0.01 1
442 70 92 VAL HG2 H 0.20 0.01 1
443 71 93 GLU N N 119.3 0.25 1
444 71 93 GLU H H 8.32 0.01 1
445 71 93 GLU CA C 58.8 0.20 1
446 71 93 GLU HA H 4.07 0.01 1
447 71 93 GLU CB C 29.9 0.20 1
448 71 93 GLU HB2 H 2.03 0.01 1
449 72 94 THR N N 118.4 0.25 1
450 72 94 THR H H 8.53 0.01 1
451 72 94 THR CA C 65.5 0.20 1
452 72 94 THR HA H 3.97 0.01 1
453 72 94 THR CB C 67.0 0.20 1
454 72 94 THR HG2 H 0.69 0.01 1
455 73 95 LEU N N 121.1 0.25 1
456 73 95 LEU H H 7.72 0.01 1
457 73 95 LEU CA C 57.3 0.20 1
458 73 95 LEU HA H 3.50 0.01 1
459 73 95 LEU CB C 39.2 0.20 1
460 73 95 LEU HB2 H 2.10 0.01 2
461 73 95 LEU HB3 H 1.92 0.01 2
462 73 95 LEU HG H 1.13 0.01 1
463 73 95 LEU HD1 H 0.80 0.01 1
464 73 95 LEU HD2 H 0.75 0.01 1
465 74 96 TYR N N 117.3 0.25 1
466 74 96 TYR H H 7.59 0.01 1
467 74 96 TYR CA C 63.2 0.20 1
468 74 96 TYR HA H 3.96 0.01 1
469 74 96 TYR CB C 38.1 0.20 1
470 74 96 TYR HB2 H 3.19 0.01 2
471 74 96 TYR HB3 H 3.11 0.01 2
472 74 96 TYR HE1 H 6.62 0.01 1
473 74 96 TYR HD1 H 7.14 0.01 1
474 75 97 GLU N N 118.4 0.25 1
475 75 97 GLU H H 7.47 0.01 1
476 75 97 GLU CA C 57.8 0.20 1
477 75 97 GLU HA H 3.95 0.01 1
478 75 97 GLU CB C 29.5 0.20 1
479 75 97 GLU HB2 H 2.18 0.01 2
480 75 97 GLU HB3 H 2.12 0.01 2
481 75 97 GLU HG2 H 2.32 0.01 1
482 76 98 GLU N N 117.6 0.25 1
483 76 98 GLU H H 8.78 0.01 1
484 76 98 GLU CA C 58.2 0.20 1
485 76 98 GLU HA H 3.85 0.01 1
486 76 98 GLU CB C 29.6 0.20 1
487 76 98 GLU HB2 H 1.56 0.01 1
488 76 98 GLU HG2 H 2.19 0.01 1
489 77 99 LEU N N 120.6 0.25 1
490 77 99 LEU H H 8.69 0.01 1
491 77 99 LEU CA C 56.6 0.20 1
492 77 99 LEU HA H 4.00 0.01 1
493 77 99 LEU CB C 42.1 0.20 1
494 77 99 LEU HB2 H 1.89 0.01 2
495 77 99 LEU HB3 H 0.84 0.01 2
496 77 99 LEU HG H 1.26 0.01 1
497 77 99 LEU HD1 H 0.74 0.01 1
498 77 99 LEU HD2 H -0.07 0.01 1
499 78 100 GLY N N 100.5 0.25 1
500 78 100 GLY H H 7.15 0.01 1
501 78 100 GLY CA C 45.2 0.20 1
502 78 100 GLY HA2 H 3.77 0.01 2
503 78 100 GLY HA3 H 3.74 0.01 2
504 79 101 LYS N N 117.2 0.25 1
505 79 101 LYS H H 7.03 0.01 1
506 79 101 LYS CA C 55.5 0.20 1
507 79 101 LYS HA H 4.15 0.01 1
508 79 101 LYS CB C 33.2 0.20 1
509 79 101 LYS HB2 H 1.75 0.01 1
510 79 101 LYS HG2 H 1.64 0.01 2
511 79 101 LYS HG3 H 1.60 0.01 2
512 80 102 ILE N N 122.9 0.25 1
513 80 102 ILE H H 7.04 0.01 1
514 80 102 ILE CA C 61.6 0.20 1
515 80 102 ILE HA H 3.83 0.01 1
516 80 102 ILE CB C 36.6 0.20 1
517 80 102 ILE HB H 1.82 0.01 1
518 80 102 ILE HG2 H 0.88 0.01 1
519 80 102 ILE HD1 H 1.01 0.01 1
520 81 103 ASP N N 130.9 0.25 1
521 81 103 ASP H H 8.88 0.01 1
522 81 103 ASP CA C 57.0 0.20 1
523 81 103 ASP HA H 4.21 0.01 1
524 81 103 ASP CB C 39.7 0.20 1
525 81 103 ASP HB2 H 2.73 0.01 1
526 82 104 ILE N N 107.9 0.25 1
527 82 104 ILE H H 7.26 0.01 1
528 82 104 ILE CA C 60.6 0.20 1
529 82 104 ILE HA H 4.42 0.01 1
530 82 104 ILE CB C 37.3 0.20 1
531 82 104 ILE HB H 2.14 0.01 1
532 82 104 ILE HG2 H 0.90 0.01 1
533 82 104 ILE HD1 H 0.77 0.01 1
534 83 105 VAL N N 123.8 0.25 1
535 83 105 VAL H H 7.61 0.01 1
536 83 105 VAL CA C 62.3 0.20 1
537 83 105 VAL HA H 3.95 0.01 1
538 83 105 VAL CB C 32.9 0.20 1
539 83 105 VAL HB H 2.23 0.01 1
540 83 105 VAL HG1 H 0.80 0.01 1
541 83 105 VAL HG2 H 0.75 0.01 1
542 84 106 ARG N N 126.9 0.25 1
543 84 106 ARG H H 9.35 0.01 1
544 84 106 ARG CA C 54.7 0.20 1
545 84 106 ARG HA H 4.52 0.01 1
546 84 106 ARG CB C 31.8 0.20 1
547 84 106 ARG HB2 H 1.41 0.01 1
548 84 106 ARG HG2 H 1.93 0.01 1
549 85 107 MET N N 116.0 0.25 1
550 85 107 MET H H 7.84 0.01 1
551 85 107 MET CA C 54.6 0.20 1
552 85 107 MET HA H 4.68 0.01 1
553 85 107 MET CB C 35.7 0.20 1
554 85 107 MET HB2 H 1.98 0.01 1
555 85 107 MET HG2 H 2.22 0.01 1
556 85 107 MET HE H 1.96 0.01 1
557 86 108 VAL N N 124.2 0.25 1
558 86 108 VAL H H 8.54 0.01 1
559 86 108 VAL CA C 60.8 0.20 1
560 86 108 VAL HA H 4.75 0.01 1
561 86 108 VAL CB C 33.6 0.20 1
562 86 108 VAL HB H 1.18 0.01 1
563 86 108 VAL HG1 H 0.88 0.01 1
564 87 109 LEU N N 134.7 0.25 1
565 87 109 LEU H H 9.32 0.01 1
566 87 109 LEU CA C 55.1 0.20 1
567 87 109 LEU HA H 4.65 0.01 1
568 87 109 LEU HB2 H 1.69 0.01 2
569 87 109 LEU HB3 H 1.52 0.01 2
570 87 109 LEU HD1 H 1.17 0.01 1
571 87 109 LEU HD2 H 0.86 0.01 1
stop_
save_