data_7354
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
NMR STRUCTURE OF A PROTEIN-DNA COMPLEX OF AN ALTERED SPECIFICITY MUTANT OF THE LAC REPRESSOR THAT MIMICS THE GAL REPRESSOR
;
_BMRB_accession_number 7354
_BMRB_flat_file_name bmr7354.str
_Entry_type original
_Submission_date 2006-12-01
_Accession_date 2006-12-05
_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 Salinas R. K. .
2 Folkers G. E. .
3 Bonvin A. M.J.J. .
4 Das D. . .
5 Boelens R. . .
6 Kaptein R. . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 2
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 476
"13C chemical shifts" 248
"15N chemical shifts" 70
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2010-07-14 update BMRB 'update DNA residue label to two-letter code'
2010-02-25 original author 'original release'
stop_
save_
#############################
# Citation for this entry #
#############################
save_citations_1
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'Altered specificity in DNA binding by the lac repressor: a mutant lac headpiece that mimics the gal repressor'
_Citation_status 'in preparation'
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 16094693
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 'Kopke Salinas' Roberto . .
2 Folkers Gert E. .
3 Bonvin Alexandre M.J.J. .
4 Das Devashish . .
5 Boelens Rolf . .
6 Kaptein Robert . .
stop_
_Journal_abbreviation Chembiochem
_Journal_name_full 'Chembiochem : a European journal of chemical biology'
_Journal_volume 6
_Journal_issue 9
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 1628
_Page_last 1637
_Year 2005
_Details .
save_
#######################################
# Cited references within the entry #
#######################################
save_citations_2
_Saveframe_category citation
_Citation_full .
_Citation_title 'Plasticity in Protein-DNA Recognition: Lac Repressor Interacts with its Natural Operator O1 Through Alternative Conformations of its DNA Binding Domain'
_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 Kalodimos C. G. .
2 Bonvin A. M.J.J. .
3 Salinas R. K. .
4 Wechselberger R. . .
5 Boelens R. . .
6 Kaptein R. . .
stop_
_Journal_abbreviation 'Embo J.'
_Journal_name_full .
_Journal_volume 21
_Journal_issue .
_Journal_CSD 9999
_Book_title .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_publisher .
_Book_publisher_city .
_Book_ISBN .
_Conference_title .
_Conference_site .
_Conference_state_province .
_Conference_country .
_Conference_start_date .
_Conference_end_date .
_Conference_abstract_number .
_Thesis_institution .
_Thesis_institution_city .
_Thesis_institution_country .
_Page_first 2866
_Page_last .
_Year 2002
_Details .
save_
save_citations_3
_Saveframe_category citation
_Citation_full .
_Citation_title 'The Interaction of the Recognition Helix of Lac Repressor with Lac Operator'
_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 Lehming N. . .
2 Sartorius J. . .
3 Niemoler M. . .
4 Genenger G. . .
5 Wilcken-Bergmann B. . .
6 Muller-Hill B. . .
stop_
_Journal_abbreviation 'Embo J.'
_Journal_name_full .
_Journal_volume 6
_Journal_issue .
_Journal_CSD 9999
_Book_title .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_publisher .
_Book_publisher_city .
_Book_ISBN .
_Conference_title .
_Conference_site .
_Conference_state_province .
_Conference_country .
_Conference_start_date .
_Conference_end_date .
_Conference_abstract_number .
_Thesis_institution .
_Thesis_institution_city .
_Thesis_institution_country .
_Page_first 3145
_Page_last .
_Year 1987
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name LAC_REPRESSOR
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
LAC_REPRESSOR $LAC-GAL_OPERATOR
LAC_REPRESSOR $LAC-GAL_OPERATOR
LAC_REPRESSOR $LAC_HEADPIECE_1-62
LAC_REPRESSOR $LAC_HEADPIECE_1-62
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_LAC-GAL_OPERATOR
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class DNA
_Name_common LAC-GAL_OPERATOR
_Molecular_mass .
_Mol_thiol_state .
_Details 'SYMMETRIC DNA'
##############################
# Polymer residue sequence #
##############################
_Residue_count 22
_Mol_residue_sequence
;
GAATTGTAAGCGCTTACAAT
TC
;
loop_
_Residue_seq_code
_Residue_label
1 DG 2 DA 3 DA 4 DT 5 DT
6 DG 7 DT 8 DA 9 DA 10 DG
11 DC 12 DG 13 DC 14 DT 15 DT
16 DA 17 DC 18 DA 19 DA 20 DT
21 DT 22 DC
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date .
save_
save_LAC_HEADPIECE_1-62
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common LAC_HEADPIECE_1-62
_Molecular_mass .
_Mol_thiol_state .
_Details 'DISULFIDE BOND BETWEEN CYS52 IN TWO MONOMERS FORMS A COVALENT DIMER'
_Residue_count 62
_Mol_residue_sequence
;
MKPVTLYDVAEYAGVSVATV
SRVVNQASHVSAKTREKVEA
AMAELNYIPNRCAQQLAGKQ
SL
;
loop_
_Residue_seq_code
_Residue_label
1 MET 2 LYS 3 PRO 4 VAL 5 THR
6 LEU 7 TYR 8 ASP 9 VAL 10 ALA
11 GLU 12 TYR 13 ALA 14 GLY 15 VAL
16 SER 17 VAL 18 ALA 19 THR 20 VAL
21 SER 22 ARG 23 VAL 24 VAL 25 ASN
26 GLN 27 ALA 28 SER 29 HIS 30 VAL
31 SER 32 ALA 33 LYS 34 THR 35 ARG
36 GLU 37 LYS 38 VAL 39 GLU 40 ALA
41 ALA 42 MET 43 ALA 44 GLU 45 LEU
46 ASN 47 TYR 48 ILE 49 PRO 50 ASN
51 ARG 52 CYS 53 ALA 54 GLN 55 GLN
56 LEU 57 ALA 58 GLY 59 LYS 60 GLN
61 SER 62 LEU
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-01-20
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 2BJC "Nmr Structure Of A Protein-Dna Complex Of An Altered Specificity Mutant Of The Lac Repressor Headpiece That Mimics The Gal Rep" 100.00 62 100.00 100.00 6.63e-36
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
_Strain
$LAC-GAL_OPERATOR 'ESCHERICHIA COLI' 562 Bacteria . Escherichia coli DH9
$LAC_HEADPIECE_1-62 'ESCHERICHIA COLI' 562 Bacteria . Escherichia coli DH9
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
$LAC-GAL_OPERATOR 'recombinant technology' . ESCHERICHIA COLI DH9 'PET3A / PGP1-2'
$LAC_HEADPIECE_1-62 'recombinant technology' . ESCHERICHIA COLI DH9 'PET3A / PGP1-2'
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample
_Saveframe_category sample
_Sample_type solution
_Details '95% WATER/5% D2O'
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$assembly . mM 'natural abundance'
D2O 5 % .
H2O 95 % 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_CNS
_Saveframe_category software
_Name CNS
_Version .
loop_
_Vendor
_Address
_Electronic_address
'BRUNGER,ADAMS,CLORE,DELANO,GROS, GROSSE-KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU,READ,RICE,SIMONSON,WARREN' . .
stop_
loop_
_Task
refinement
stop_
_Details .
save_
save_CNS_2
_Saveframe_category software
_Name CNS
_Version .
loop_
_Task
'structure solution'
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer BRUKER
_Model DMX
_Field_strength 900
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_3D_15N_NOESY-HSQC_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 15N NOESY-HSQC'
_Sample_label $sample
save_
save_3D_13C_NOESY-HSQC_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 13C NOESY-HSQC'
_Sample_label $sample
save_
save_2D_NOESY_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D NOESY'
_Sample_label $sample
save_
save_2D_NOESY_WITH_X-FILTERS_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D NOESY WITH X-FILTERS'
_Sample_label $sample
save_
save_3D_CBCACONH_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CBCACONH'
_Sample_label $sample
save_
save_3D_HNCO_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCO'
_Sample_label $sample
save_
save_3D_HBHACONH_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HBHACONH'
_Sample_label $sample
save_
save_3D_HCCCONH_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HCCCONH'
_Sample_label $sample
save_
save_3D_HCCH-TOCSY_9
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HCCH-TOCSY'
_Sample_label $sample
save_
save_2D_1H-13C_HSQC_10
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC'
_Sample_label $sample
save_
save_2D_1H-15N_HSQC_11
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC'
_Sample_label $sample
save_
save_2D_1H-15N_J-_MODULATED_HSQC_12
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N J- MODULATED HSQC'
_Sample_label $sample
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
'ionic strength' 20 . mM
pH 6.0 . pH
pressure 1.0 . atm
temperature 315.0 . 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
. C 13 . ppm 0 internal . . . .
. H 1 . ppm 0 internal . . . .
. N 15 . ppm 0 internal . . . .
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_1
_Saveframe_category assigned_chemical_shifts
_Details .
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name LAC_REPRESSOR
_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 1 DG H1' H 5.588 . 1
2 1 1 DG H2' H 2.408 . 1
3 1 1 DG H2'' H 2.635 . 1
4 1 1 DG H3' H 4.832 . 1
5 1 1 DG H4' H 4.181 . 1
6 1 1 DG H5' H 3.703 . 1
7 1 1 DG H8 H 7.836 . 2
8 2 2 DA H1' H 6.011 . 1
9 2 2 DA H2' H 2.774 . 1
10 2 2 DA H2'' H 2.960 . 1
11 2 2 DA H3' H 5.085 . 1
12 2 2 DA H8 H 8.223 . 2
13 3 3 DA H1' H 6.261 . 1
14 3 3 DA H2 H 7.765 . 2
15 3 3 DA H2' H 2.339 . 1
16 3 3 DA H2'' H 2.747 . 1
17 3 3 DA H3' H 5.161 . 1
18 3 3 DA H8 H 8.095 . 2
19 4 4 DT H1' H 5.892 . 1
20 4 4 DT H2' H 1.834 . 1
21 4 4 DT H2'' H 2.858 . 1
22 4 4 DT H3' H 4.261 . 1
23 4 4 DT H6 H 6.537 . 2
24 4 4 DT H71 H 0.882 . 4
25 4 4 DT H72 H 0.882 . 4
26 4 4 DT H73 H 0.882 . 4
27 5 5 DT H1' H 5.965 . 1
28 5 5 DT H6 H 7.542 . 2
29 5 5 DT H71 H 1.511 . 4
30 5 5 DT H72 H 1.511 . 4
31 5 5 DT H73 H 1.511 . 4
32 6 6 DG H1' H 5.963 . 1
33 6 6 DG H2' H 2.427 . 1
34 6 6 DG H2'' H 2.735 . 1
35 6 6 DG H8 H 7.126 . 2
36 7 7 DT H1' H 5.927 . 1
37 7 7 DT H2' H 2.109 . 1
38 7 7 DT H2'' H 2.517 . 1
39 7 7 DT H6 H 7.126 . 2
40 7 7 DT H71 H 1.504 . 4
41 7 7 DT H72 H 1.504 . 4
42 7 7 DT H73 H 1.504 . 4
43 8 8 DA H1' H 5.649 . 1
44 8 8 DA H2 H 6.979 . 2
45 8 8 DA H2' H 2.771 . 1
46 8 8 DA H2'' H 2.784 . 1
47 8 8 DA H3' H 5.060 . 1
48 8 8 DA H4' H 4.341 . 1
49 8 8 DA H8 H 8.399 . 2
50 9 9 DA H1' H 6.011 . 1
51 9 9 DA H2 H 7.603 . 2
52 9 9 DA H2' H 2.556 . 1
53 9 9 DA H2'' H 2.798 . 1
54 9 9 DA H8 H 8.077 . 2
55 10 10 DG H1' H 5.555 . 1
56 10 10 DG H2' H 2.339 . 1
57 10 10 DG H2'' H 2.438 . 1
58 10 10 DG H3' H 4.918 . 1
59 10 10 DG H4' H 4.273 . 1
60 10 10 DG H8 H 7.581 . 2
61 11 11 DC H1' H 6.351 . 1
62 11 11 DC H2' H 1.265 . 1
63 11 11 DC H2'' H 2.183 . 1
64 11 11 DC H3' H 4.885 . 1
65 11 11 DC H4' H 3.961 . 1
66 11 11 DC H5 H 5.343 . 2
67 11 11 DC H6 H 6.844 . 2
68 11 11 DC H41 H 5.609 . 4
69 11 11 DC H42 H 8.020 . 4
70 12 12 DG H1' H 6.044 . 1
71 12 12 DG H2' H 2.563 . 1
72 12 12 DG H2'' H 2.937 . 1
73 12 12 DG H3' H 5.045 . 1
74 12 12 DG H4' H 4.049 . 1
75 12 12 DG H5'' H 3.762 . 1
76 12 12 DG H8 H 8.286 . 2
77 13 13 DC H1' H 5.508 . 1
78 13 13 DC H2' H 1.786 . 1
79 13 13 DC H2'' H 2.252 . 1
80 13 13 DC H3' H 4.403 . 1
81 13 13 DC H4' H 3.618 . 1
82 13 13 DC H5 H 5.114 . 2
83 13 13 DC H5' H 4.242 . 1
84 13 13 DC H6 H 6.976 . 2
85 14 14 DT H1' H 6.057 . 1
86 14 14 DT H2' H 1.844 . 1
87 14 14 DT H2'' H 2.487 . 1
88 14 14 DT H4' H 3.799 . 1
89 14 14 DT H6 H 7.118 . 2
90 14 14 DT H71 H 1.301 . 4
91 14 14 DT H72 H 1.301 . 4
92 14 14 DT H73 H 1.301 . 4
93 15 15 DT H1' H 5.173 . 1
94 15 15 DT H2' H 2.224 . 1
95 15 15 DT H3' H 4.858 . 1
96 15 15 DT H4' H 4.066 . 1
97 15 15 DT H6 H 7.477 . 2
98 15 15 DT H71 H 1.675 . 4
99 15 15 DT H72 H 1.675 . 4
100 15 15 DT H73 H 1.675 . 4
101 16 16 DA H1' H 6.285 . 1
102 16 16 DA H2 H 7.708 . 2
103 16 16 DA H2' H 2.762 . 1
104 16 16 DA H2'' H 2.904 . 1
105 16 16 DA H3' H 5.060 . 1
106 16 16 DA H4' H 4.454 . 1
107 16 16 DA H5' H 4.217 . 1
108 16 16 DA H8 H 8.281 . 2
109 17 17 DC H1' H 5.469 . 1
110 17 17 DC H2' H 2.124 . 1
111 17 17 DC H2'' H 2.509 . 1
112 17 17 DC H3' H 4.865 . 1
113 17 17 DC H5 H 5.468 . 2
114 17 17 DC H6 H 7.374 . 2
115 17 17 DC H41 H 6.426 . 4
116 17 17 DC H42 H 8.083 . 4
117 18 18 DA H1' H 5.922 . 1
118 18 18 DA H2 H 6.638 . 2
119 18 18 DA H3' H 5.015 . 1
120 18 18 DA H8 H 8.073 . 2
121 19 19 DA H1' H 6.182 . 1
122 19 19 DA H2 H 7.615 . 2
123 19 19 DA H2' H 2.558 . 1
124 19 19 DA H2'' H 2.910 . 1
125 19 19 DA H3' H 5.009 . 1
126 19 19 DA H8 H 8.069 . 2
127 20 20 DT H1' H 5.978 . 1
128 20 20 DT H2' H 2.048 . 1
129 20 20 DT H2'' H 2.558 . 1
130 20 20 DT H4' H 4.235 . 1
131 20 20 DT H6 H 7.165 . 2
132 20 20 DT H71 H 1.301 . 4
133 20 20 DT H72 H 1.301 . 4
134 20 20 DT H73 H 1.301 . 4
135 21 21 DT H1' H 6.223 . 1
136 21 21 DT H2' H 2.229 . 1
137 21 21 DT H2'' H 2.567 . 1
138 21 21 DT H3' H 4.936 . 1
139 21 21 DT H4' H 4.232 . 1
140 21 21 DT H6 H 7.435 . 2
141 21 21 DT H71 H 1.653 . 4
142 21 21 DT H72 H 1.653 . 4
143 21 21 DT H73 H 1.653 . 4
144 22 22 DC H1' H 6.329 . 1
145 22 22 DC H2' H 2.316 . 1
146 22 22 DC H4' H 4.100 . 1
147 22 22 DC H5 H 5.891 . 2
148 22 22 DC H6 H 7.701 . 2
stop_
save_
save_assigned_chem_shift_list_1_3
_Saveframe_category assigned_chemical_shifts
_Details .
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name LAC_REPRESSOR
_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 LYS H H 8.627 . 1
2 2 2 LYS N N 125.570 . 1
3 3 3 PRO HA H 4.564 . 1
4 3 3 PRO HB2 H 1.968 . 2
5 3 3 PRO HB3 H 2.414 . 2
6 3 3 PRO HD2 H 3.921 . 2
7 3 3 PRO HD3 H 3.804 . 2
8 3 3 PRO HG2 H 2.161 . 2
9 3 3 PRO HG3 H 2.049 . 2
10 3 3 PRO C C 176.599 . 1
11 3 3 PRO CA C 62.958 . 1
12 3 3 PRO CB C 32.301 . 1
13 3 3 PRO CD C 48.500 . 1
14 3 3 PRO CG C 25.080 . 1
15 4 4 VAL H H 8.099 . 1
16 4 4 VAL HA H 4.328 . 1
17 4 4 VAL HB H 2.211 . 1
18 4 4 VAL HG1 H 1.147 . 2
19 4 4 VAL HG2 H 1.228 . 2
20 4 4 VAL C C 176.987 . 1
21 4 4 VAL CA C 62.893 . 1
22 4 4 VAL CB C 32.801 . 1
23 4 4 VAL CG1 C 19.905 . 1
24 4 4 VAL CG2 C 18.670 . 1
25 4 4 VAL N N 120.569 . 1
26 5 5 THR H H 9.569 . 1
27 5 5 THR HA H 5.272 . 1
28 5 5 THR HB H 4.950 . 1
29 5 5 THR HG2 H 1.635 . 1
30 5 5 THR C C 176.500 . 1
31 5 5 THR CA C 60.578 . 1
32 5 5 THR CB C 74.285 . 1
33 5 5 THR CG2 C 18.300 . 1
34 5 5 THR N N 118.160 . 1
35 6 6 LEU H H 10.156 . 1
36 6 6 LEU HA H 3.432 . 1
37 6 6 LEU HB2 H 1.581 . 2
38 6 6 LEU HB3 H 1.683 . 2
39 6 6 LEU HD1 H 0.719 . 2
40 6 6 LEU HD2 H 0.691 . 2
41 6 6 LEU HG H 1.597 . 1
42 6 6 LEU C C 178.299 . 1
43 6 6 LEU CA C 58.304 . 1
44 6 6 LEU CB C 40.640 . 1
45 6 6 LEU CD1 C 22.478 . 1
46 6 6 LEU CD2 C 24.712 . 1
47 6 6 LEU CG C 24.712 . 1
48 6 6 LEU N N 121.543 . 1
49 7 7 TYR H H 7.774 . 1
50 7 7 TYR HA H 4.086 . 1
51 7 7 TYR HB2 H 2.835 . 2
52 7 7 TYR HB3 H 3.151 . 2
53 7 7 TYR HD1 H 7.329 . 3
54 7 7 TYR HE1 H 6.950 . 3
55 7 7 TYR C C 178.538 . 1
56 7 7 TYR CA C 61.716 . 1
57 7 7 TYR CB C 37.497 . 1
58 7 7 TYR CD1 C 131.027 . 3
59 7 7 TYR CE1 C 116.053 . 3
60 7 7 TYR N N 117.849 . 1
61 8 8 ASP H H 7.364 . 1
62 8 8 ASP HA H 4.483 . 1
63 8 8 ASP HB2 H 2.726 . 2
64 8 8 ASP HB3 H 3.087 . 2
65 8 8 ASP C C 178.951 . 1
66 8 8 ASP CA C 58.007 . 1
67 8 8 ASP CB C 41.410 . 1
68 8 8 ASP N N 119.821 . 1
69 9 9 VAL H H 7.321 . 1
70 9 9 VAL HA H 3.258 . 1
71 9 9 VAL HB H 1.750 . 1
72 9 9 VAL HG1 H 0.389 . 2
73 9 9 VAL HG2 H 0.722 . 2
74 9 9 VAL C C 176.522 . 1
75 9 9 VAL CA C 66.032 . 1
76 9 9 VAL CB C 31.467 . 1
77 9 9 VAL CG1 C 19.190 . 1
78 9 9 VAL CG2 C 20.750 . 1
79 9 9 VAL N N 119.007 . 1
80 10 10 ALA H H 8.290 . 1
81 10 10 ALA HA H 3.559 . 1
82 10 10 ALA HB H 1.478 . 1
83 10 10 ALA C C 179.221 . 1
84 10 10 ALA CA C 54.739 . 1
85 10 10 ALA CB C 17.707 . 1
86 10 10 ALA N N 122.114 . 1
87 11 11 GLU H H 7.843 . 1
88 11 11 GLU HA H 4.152 . 1
89 11 11 GLU HB2 H 2.226 . 2
90 11 11 GLU HB3 H 2.226 . 2
91 11 11 GLU HG2 H 2.483 . 2
92 11 11 GLU HG3 H 2.395 . 2
93 11 11 GLU C C 178.883 . 1
94 11 11 GLU CA C 58.998 . 1
95 11 11 GLU CB C 29.431 . 1
96 11 11 GLU CG C 33.280 . 1
97 11 11 GLU N N 116.721 . 1
98 12 12 TYR H H 7.873 . 1
99 12 12 TYR HA H 4.182 . 1
100 12 12 TYR HB2 H 3.267 . 2
101 12 12 TYR HB3 H 3.056 . 2
102 12 12 TYR HD1 H 7.116 . 3
103 12 12 TYR HE1 H 6.878 . 3
104 12 12 TYR C C 177.642 . 1
105 12 12 TYR CA C 60.922 . 1
106 12 12 TYR CB C 39.487 . 1
107 12 12 TYR CD1 C 130.468 . 3
108 12 12 TYR CE1 C 115.374 . 3
109 12 12 TYR CG C 175.115 . 1
110 12 12 TYR N N 120.380 . 1
111 13 13 ALA H H 8.408 . 1
112 13 13 ALA HA H 4.395 . 1
113 13 13 ALA HB H 1.367 . 1
114 13 13 ALA C C 176.626 . 1
115 13 13 ALA CA C 52.132 . 1
116 13 13 ALA CB C 19.779 . 1
117 13 13 ALA N N 117.017 . 1
118 14 14 GLY H H 7.996 . 1
119 14 14 GLY HA2 H 3.999 . 2
120 14 14 GLY C C 175.248 . 1
121 14 14 GLY CA C 46.952 . 1
122 14 14 GLY N N 108.593 . 1
123 15 15 VAL H H 7.935 . 1
124 15 15 VAL HA H 5.051 . 1
125 15 15 VAL HB H 2.346 . 1
126 15 15 VAL HG1 H 0.746 . 2
127 15 15 VAL HG2 H 0.926 . 2
128 15 15 VAL C C 173.553 . 1
129 15 15 VAL CA C 58.387 . 1
130 15 15 VAL CB C 35.424 . 1
131 15 15 VAL CG1 C 16.063 . 1
132 15 15 VAL CG2 C 18.441 . 1
133 15 15 VAL N N 110.430 . 1
134 16 16 SER H H 8.643 . 1
135 16 16 SER HA H 4.948 . 1
136 16 16 SER HB2 H 4.235 . 2
137 16 16 SER HB3 H 4.214 . 2
138 16 16 SER C C 177.289 . 1
139 16 16 SER CA C 57.873 . 1
140 16 16 SER CB C 68.269 . 1
141 16 16 SER N N 113.548 . 1
142 17 17 VAL H H 9.028 . 1
143 17 17 VAL HA H 3.594 . 1
144 17 17 VAL HB H 1.935 . 1
145 17 17 VAL HG1 H 0.790 . 2
146 17 17 VAL HG2 H 0.924 . 2
147 17 17 VAL C C 177.021 . 1
148 17 17 VAL CA C 66.882 . 1
149 17 17 VAL CB C 31.704 . 1
150 17 17 VAL CG1 C 20.310 . 1
151 17 17 VAL CG2 C 17.028 . 1
152 17 17 VAL N N 113.639 . 1
153 18 18 ALA H H 6.335 . 1
154 18 18 ALA HA H 4.117 . 1
155 18 18 ALA HB H 1.305 . 1
156 18 18 ALA C C 179.322 . 1
157 18 18 ALA CA C 55.013 . 1
158 18 18 ALA CB C 19.255 . 1
159 18 18 ALA N N 120.860 . 1
160 19 19 THR H H 6.996 . 1
161 19 19 THR HA H 4.331 . 1
162 19 19 THR HB H 4.085 . 1
163 19 19 THR HG2 H 1.135 . 1
164 19 19 THR C C 175.719 . 1
165 19 19 THR CA C 67.389 . 1
166 19 19 THR CB C 65.789 . 1
167 19 19 THR CG2 C 22.200 . 1
168 19 19 THR N N 115.828 . 1
169 20 20 VAL H H 7.288 . 1
170 20 20 VAL HA H 3.411 . 1
171 20 20 VAL HB H 1.990 . 1
172 20 20 VAL HG1 H 0.774 . 2
173 20 20 VAL HG2 H 0.818 . 2
174 20 20 VAL C C 176.554 . 1
175 20 20 VAL CA C 67.657 . 1
176 20 20 VAL CB C 30.868 . 1
177 20 20 VAL CG1 C 19.442 . 1
178 20 20 VAL CG2 C 19.442 . 1
179 20 20 VAL N N 119.314 . 1
180 21 21 SER H H 7.846 . 1
181 21 21 SER HA H 3.966 . 1
182 21 21 SER C C 178.570 . 1
183 21 21 SER CA C 61.361 . 1
184 21 21 SER CB C 63.626 . 1
185 21 21 SER N N 112.505 . 1
186 22 22 ARG H H 8.351 . 1
187 22 22 ARG HA H 4.046 . 1
188 22 22 ARG HB2 H 1.969 . 2
189 22 22 ARG HB3 H 1.825 . 2
190 22 22 ARG HE H 6.936 . 1
191 22 22 ARG HG2 H 1.569 . 2
192 22 22 ARG HG3 H 1.489 . 2
193 22 22 ARG C C 178.442 . 1
194 22 22 ARG CA C 59.841 . 1
195 22 22 ARG CB C 40.076 . 1
196 22 22 ARG CD C 41.185 . 1
197 22 22 ARG CG C 27.116 . 1
198 22 22 ARG N N 118.722 . 1
199 22 22 ARG NE N 83.201 . 1
200 23 23 VAL H H 7.997 . 1
201 23 23 VAL HA H 3.755 . 1
202 23 23 VAL HB H 2.326 . 1
203 23 23 VAL HG1 H 1.069 . 2
204 23 23 VAL HG2 H 1.147 . 2
205 23 23 VAL C C 180.180 . 1
206 23 23 VAL CA C 66.878 . 1
207 23 23 VAL CB C 31.593 . 1
208 23 23 VAL CG1 C 19.123 . 1
209 23 23 VAL CG2 C 22.243 . 1
210 23 23 VAL N N 119.616 . 1
211 24 24 VAL H H 8.784 . 1
212 24 24 VAL HA H 3.613 . 1
213 24 24 VAL HB H 2.305 . 1
214 24 24 VAL HG1 H 0.962 . 2
215 24 24 VAL HG2 H 1.212 . 2
216 24 24 VAL C C 177.107 . 1
217 24 24 VAL CA C 66.505 . 1
218 24 24 VAL CB C 32.003 . 1
219 24 24 VAL CG1 C 18.295 . 1
220 24 24 VAL CG2 C 21.758 . 1
221 24 24 VAL N N 123.157 . 1
222 25 25 ASN H H 7.860 . 1
223 25 25 ASN HA H 4.700 . 1
224 25 25 ASN HB2 H 2.669 . 2
225 25 25 ASN HB3 H 2.879 . 2
226 25 25 ASN HD21 H 7.590 . 2
227 25 25 ASN HD22 H 8.059 . 2
228 25 25 ASN C C 173.455 . 1
229 25 25 ASN CA C 55.605 . 1
230 25 25 ASN CB C 39.609 . 1
231 25 25 ASN N N 113.855 . 1
232 25 25 ASN ND2 N 118.980 . 1
233 26 26 GLN H H 7.843 . 1
234 26 26 GLN HA H 4.009 . 1
235 26 26 GLN HB2 H 2.227 . 2
236 26 26 GLN HB3 H 2.227 . 2
237 26 26 GLN HE21 H 6.784 . 2
238 26 26 GLN HE22 H 7.484 . 2
239 26 26 GLN HG2 H 2.324 . 2
240 26 26 GLN HG3 H 2.324 . 2
241 26 26 GLN C C 175.096 . 1
242 26 26 GLN CA C 56.574 . 1
243 26 26 GLN CB C 25.973 . 1
244 26 26 GLN CG C 31.464 . 1
245 26 26 GLN N N 116.722 . 1
246 26 26 GLN NE2 N 111.767 . 1
247 27 27 ALA H H 8.651 . 1
248 27 27 ALA HA H 4.341 . 1
249 27 27 ALA HB H 1.486 . 1
250 27 27 ALA C C 178.087 . 1
251 27 27 ALA CA C 52.142 . 1
252 27 27 ALA CB C 19.861 . 1
253 27 27 ALA N N 120.858 . 1
254 28 28 SER H H 8.144 . 1
255 28 28 SER HA H 4.282 . 1
256 28 28 SER HB2 H 3.561 . 2
257 28 28 SER HB3 H 3.561 . 2
258 28 28 SER C C 174.775 . 1
259 28 28 SER CA C 59.419 . 1
260 28 28 SER CB C 63.720 . 1
261 28 28 SER N N 113.376 . 1
262 29 29 HIS H H 8.202 . 1
263 29 29 HIS HA H 5.166 . 1
264 29 29 HIS HB2 H 2.956 . 2
265 29 29 HIS HB3 H 3.353 . 2
266 29 29 HIS HD2 H 7.411 . 3
267 29 29 HIS HE1 H 8.788 . 1
268 29 29 HIS C C 173.571 . 1
269 29 29 HIS CA C 55.158 . 1
270 29 29 HIS CB C 26.420 . 1
271 29 29 HIS CD2 C 118.320 . 1
272 29 29 HIS CE1 C 134.686 . 1
273 29 29 HIS N N 114.073 . 1
274 30 30 VAL H H 7.553 . 1
275 30 30 VAL HA H 4.679 . 1
276 30 30 VAL HB H 1.795 . 1
277 30 30 VAL HG1 H 1.044 . 2
278 30 30 VAL HG2 H 0.839 . 2
279 30 30 VAL CA C 60.468 . 1
280 30 30 VAL CB C 33.806 . 1
281 30 30 VAL CG1 C 18.670 . 1
282 30 30 VAL CG2 C 18.670 . 1
283 30 30 VAL N N 118.752 . 1
284 31 31 SER H H 9.820 . 1
285 31 31 SER HA H 4.505 . 1
286 31 31 SER HB2 H 4.088 . 2
287 31 31 SER HB3 H 4.377 . 2
288 31 31 SER C C 174.447 . 1
289 31 31 SER CA C 58.858 . 1
290 31 31 SER CB C 64.346 . 1
291 31 31 SER N N 126.317 . 1
292 32 32 ALA H H 8.917 . 1
293 32 32 ALA HA H 4.147 . 1
294 32 32 ALA HB H 1.569 . 1
295 32 32 ALA C C 180.409 . 1
296 32 32 ALA CA C 55.999 . 1
297 32 32 ALA CB C 18.028 . 1
298 32 32 ALA N N 126.016 . 1
299 33 33 LYS H H 8.403 . 1
300 33 33 LYS HA H 4.171 . 1
301 33 33 LYS HB2 H 1.845 . 2
302 33 33 LYS HB3 H 1.934 . 2
303 33 33 LYS HD2 H 1.746 . 2
304 33 33 LYS HD3 H 1.746 . 2
305 33 33 LYS HE2 H 3.039 . 2
306 33 33 LYS HE3 H 3.039 . 2
307 33 33 LYS HG2 H 1.591 . 2
308 33 33 LYS HG3 H 1.504 . 2
309 33 33 LYS C C 179.160 . 1
310 33 33 LYS CA C 58.933 . 1
311 33 33 LYS CB C 31.850 . 1
312 33 33 LYS CD C 26.333 . 1
313 33 33 LYS CE C 39.352 . 1
314 33 33 LYS CG C 22.110 . 1
315 33 33 LYS N N 116.329 . 1
316 34 34 THR H H 7.571 . 1
317 34 34 THR HA H 4.330 . 1
318 34 34 THR HB H 3.816 . 1
319 34 34 THR HG2 H 1.125 . 1
320 34 34 THR C C 175.334 . 1
321 34 34 THR CA C 67.213 . 1
322 34 34 THR CB C 66.018 . 1
323 34 34 THR CG2 C 21.982 . 1
324 34 34 THR N N 120.143 . 1
325 35 35 ARG H H 8.914 . 1
326 35 35 ARG HA H 3.752 . 1
327 35 35 ARG HB2 H 1.951 . 2
328 35 35 ARG HB3 H 1.870 . 2
329 35 35 ARG HD2 H 3.226 . 2
330 35 35 ARG HD3 H 3.375 . 2
331 35 35 ARG HE H 7.582 . 1
332 35 35 ARG HG2 H 1.640 . 2
333 35 35 ARG HG3 H 1.584 . 2
334 35 35 ARG HH11 H 7.559 . 1
335 35 35 ARG HH12 H 7.559 . 1
336 35 35 ARG C C 177.935 . 1
337 35 35 ARG CA C 60.690 . 1
338 35 35 ARG CB C 29.705 . 1
339 35 35 ARG CD C 40.690 . 1
340 35 35 ARG CG C 25.259 . 1
341 35 35 ARG N N 123.006 . 1
342 35 35 ARG NE N 83.702 . 1
343 35 35 ARG NH1 N 113.702 . 2
344 36 36 GLU H H 8.087 . 1
345 36 36 GLU HA H 4.139 . 1
346 36 36 GLU HB2 H 2.181 . 2
347 36 36 GLU HB3 H 2.181 . 2
348 36 36 GLU HG2 H 2.532 . 2
349 36 36 GLU HG3 H 2.339 . 2
350 36 36 GLU C C 179.314 . 1
351 36 36 GLU CA C 59.572 . 1
352 36 36 GLU CB C 29.661 . 1
353 36 36 GLU CG C 33.620 . 1
354 36 36 GLU N N 117.095 . 1
355 37 37 LYS H H 7.618 . 1
356 37 37 LYS HA H 4.278 . 1
357 37 37 LYS HB2 H 2.125 . 2
358 37 37 LYS HB3 H 2.043 . 2
359 37 37 LYS HD2 H 1.845 . 2
360 37 37 LYS HD3 H 1.845 . 2
361 37 37 LYS HE2 H 2.979 . 2
362 37 37 LYS HE3 H 3.045 . 2
363 37 37 LYS HG2 H 1.670 . 2
364 37 37 LYS HG3 H 1.670 . 2
365 37 37 LYS C C 179.616 . 1
366 37 37 LYS CA C 59.438 . 1
367 37 37 LYS CB C 32.610 . 1
368 37 37 LYS CD C 26.898 . 1
369 37 37 LYS CE C 39.352 . 1
370 37 37 LYS CG C 22.426 . 1
371 37 37 LYS N N 119.341 . 1
372 38 38 VAL H H 8.225 . 1
373 38 38 VAL HA H 3.531 . 1
374 38 38 VAL HB H 2.244 . 1
375 38 38 VAL HG1 H 0.971 . 2
376 38 38 VAL HG2 H 0.966 . 2
377 38 38 VAL C C 177.710 . 1
378 38 38 VAL CA C 66.889 . 1
379 38 38 VAL CB C 31.609 . 1
380 38 38 VAL CG1 C 21.951 . 1
381 38 38 VAL CG2 C 20.857 . 1
382 38 38 VAL N N 120.264 . 1
383 39 39 GLU H H 9.053 . 1
384 39 39 GLU HA H 4.125 . 1
385 39 39 GLU HB2 H 2.058 . 2
386 39 39 GLU HB3 H 2.206 . 2
387 39 39 GLU HG2 H 2.587 . 2
388 39 39 GLU HG3 H 2.181 . 2
389 39 39 GLU C C 179.999 . 1
390 39 39 GLU CA C 60.442 . 1
391 39 39 GLU CB C 29.041 . 1
392 39 39 GLU CG C 34.500 . 1
393 39 39 GLU N N 120.724 . 1
394 40 40 ALA H H 8.079 . 1
395 40 40 ALA HA H 4.303 . 1
396 40 40 ALA HB H 1.640 . 1
397 40 40 ALA C C 179.929 . 1
398 40 40 ALA CA C 55.261 . 1
399 40 40 ALA CB C 17.847 . 1
400 40 40 ALA N N 121.977 . 1
401 41 41 ALA H H 7.625 . 1
402 41 41 ALA HA H 4.024 . 1
403 41 41 ALA HB H 1.670 . 1
404 41 41 ALA C C 179.018 . 1
405 41 41 ALA CA C 55.123 . 1
406 41 41 ALA CB C 20.281 . 1
407 41 41 ALA N N 121.279 . 1
408 42 42 MET H H 8.606 . 1
409 42 42 MET HA H 3.764 . 1
410 42 42 MET HB2 H 2.430 . 2
411 42 42 MET HB3 H 2.310 . 2
412 42 42 MET HG2 H 2.950 . 2
413 42 42 MET HG3 H 2.950 . 2
414 42 42 MET C C 177.986 . 1
415 42 42 MET CA C 60.622 . 1
416 42 42 MET CB C 33.613 . 1
417 42 42 MET CG C 29.582 . 1
418 42 42 MET N N 115.551 . 1
419 43 43 ALA H H 7.706 . 1
420 43 43 ALA HA H 4.317 . 1
421 43 43 ALA HB H 1.586 . 1
422 43 43 ALA C C 180.651 . 1
423 43 43 ALA CA C 54.632 . 1
424 43 43 ALA CB C 18.175 . 1
425 43 43 ALA N N 120.209 . 1
426 44 44 GLU H H 8.178 . 1
427 44 44 GLU HA H 4.030 . 1
428 44 44 GLU HB2 H 2.142 . 2
429 44 44 GLU HB3 H 1.947 . 2
430 44 44 GLU HG2 H 2.409 . 2
431 44 44 GLU C C 178.325 . 1
432 44 44 GLU CA C 59.029 . 1
433 44 44 GLU CB C 29.368 . 1
434 44 44 GLU CG C 32.800 . 1
435 44 44 GLU N N 119.461 . 1
436 45 45 LEU H H 7.663 . 1
437 45 45 LEU HA H 4.203 . 1
438 45 45 LEU HB2 H 1.634 . 2
439 45 45 LEU HB3 H 1.487 . 2
440 45 45 LEU HD1 H 0.458 . 2
441 45 45 LEU HD2 H 0.585 . 2
442 45 45 LEU HG H 1.390 . 1
443 45 45 LEU C C 176.042 . 1
444 45 45 LEU CA C 54.472 . 1
445 45 45 LEU CB C 42.243 . 1
446 45 45 LEU CD1 C 23.121 . 1
447 45 45 LEU CD2 C 19.260 . 1
448 45 45 LEU CG C 24.551 . 1
449 45 45 LEU N N 114.621 . 1
450 46 46 ASN H H 7.678 . 1
451 46 46 ASN HA H 4.305 . 1
452 46 46 ASN HB2 H 2.680 . 2
453 46 46 ASN HB3 H 3.177 . 2
454 46 46 ASN HD21 H 6.701 . 2
455 46 46 ASN HD22 H 7.392 . 2
456 46 46 ASN C C 174.023 . 1
457 46 46 ASN CA C 53.908 . 1
458 46 46 ASN CB C 37.180 . 1
459 46 46 ASN N N 116.977 . 1
460 46 46 ASN ND2 N 111.038 . 1
461 47 47 TYR H H 7.960 . 1
462 47 47 TYR HA H 4.170 . 1
463 47 47 TYR HB2 H 2.451 . 2
464 47 47 TYR HB3 H 2.638 . 2
465 47 47 TYR HD1 H 6.763 . 3
466 47 47 TYR HE1 H 6.725 . 3
467 47 47 TYR HH H 9.488 . 1
468 47 47 TYR C C 174.246 . 1
469 47 47 TYR CA C 58.734 . 1
470 47 47 TYR CB C 39.314 . 1
471 47 47 TYR CD1 C 129.853 . 3
472 47 47 TYR CE1 C 114.931 . 3
473 47 47 TYR N N 116.277 . 1
474 48 48 ILE H H 7.470 . 1
475 48 48 ILE HA H 4.024 . 1
476 48 48 ILE HB H 1.570 . 1
477 48 48 ILE HD1 H 0.798 . 1
478 48 48 ILE HG12 H 1.397 . 1
479 48 48 ILE HG13 H 0.953 . 1
480 48 48 ILE HG2 H 0.789 . 2
481 48 48 ILE CA C 57.796 . 1
482 48 48 ILE CB C 41.093 . 1
483 48 48 ILE CD1 C 10.177 . 1
484 48 48 ILE CG1 C 24.322 . 2
485 48 48 ILE CG2 C 13.845 . 1
486 48 48 ILE N N 130.373 . 1
487 49 49 PRO HA H 4.150 . 1
488 49 49 PRO HB2 H 1.496 . 2
489 49 49 PRO HB3 H 2.154 . 2
490 49 49 PRO HD2 H 3.040 . 2
491 49 49 PRO HD3 H 3.410 . 2
492 49 49 PRO HG2 H 1.799 . 2
493 49 49 PRO HG3 H 1.891 . 2
494 49 49 PRO C C 176.095 . 1
495 49 49 PRO CA C 62.553 . 1
496 49 49 PRO CB C 32.067 . 1
497 49 49 PRO CD C 48.144 . 1
498 49 49 PRO CG C 24.389 . 1
499 50 50 ASN H H 9.072 . 1
500 50 50 ASN HA H 4.477 . 1
501 50 50 ASN HB2 H 2.728 . 2
502 50 50 ASN HB3 H 3.099 . 2
503 50 50 ASN HD21 H 6.875 . 2
504 50 50 ASN HD22 H 8.043 . 2
505 50 50 ASN C C 175.686 . 1
506 50 50 ASN CA C 53.533 . 1
507 50 50 ASN CB C 38.831 . 1
508 50 50 ASN N N 123.223 . 1
509 50 50 ASN ND2 N 113.338 . 1
510 51 51 ARG H H 8.360 . 1
511 51 51 ARG HA H 4.352 . 1
512 51 51 ARG HB2 H 1.895 . 2
513 51 51 ARG HB3 H 1.895 . 2
514 51 51 ARG HD2 H 3.224 . 2
515 51 51 ARG HD3 H 3.224 . 2
516 51 51 ARG HE H 7.138 . 1
517 51 51 ARG HG2 H 1.755 . 2
518 51 51 ARG HG3 H 1.755 . 2
519 51 51 ARG C C 179.546 . 1
520 51 51 ARG CA C 58.585 . 1
521 51 51 ARG CB C 29.743 . 1
522 51 51 ARG CD C 40.179 . 1
523 51 51 ARG CG C 24.161 . 1
524 51 51 ARG N N 128.051 . 1
525 51 51 ARG NE N 84.679 . 1
526 52 52 CYS H H 8.253 . 1
527 52 52 CYS HA H 4.784 . 1
528 52 52 CYS HB2 H 3.046 . 2
529 52 52 CYS HB3 H 2.729 . 2
530 52 52 CYS C C 176.652 . 1
531 52 52 CYS CA C 54.973 . 1
532 52 52 CYS CB C 31.524 . 1
533 52 52 CYS N N 117.282 . 1
534 53 53 ALA H H 7.967 . 1
535 53 53 ALA HA H 3.940 . 1
536 53 53 ALA HB H 1.843 . 1
537 53 53 ALA C C 180.369 . 1
538 53 53 ALA CA C 55.466 . 1
539 53 53 ALA CB C 18.774 . 1
540 53 53 ALA N N 124.372 . 1
541 54 54 GLN H H 7.663 . 1
542 54 54 GLN HA H 4.020 . 1
543 54 54 GLN HB2 H 2.397 . 2
544 54 54 GLN HB3 H 1.909 . 2
545 54 54 GLN HE21 H 6.590 . 2
546 54 54 GLN HE22 H 8.358 . 2
547 54 54 GLN HG2 H 2.502 . 2
548 54 54 GLN HG3 H 2.684 . 2
549 54 54 GLN C C 178.264 . 1
550 54 54 GLN CA C 59.609 . 1
551 54 54 GLN CB C 30.415 . 1
552 54 54 GLN CG C 31.305 . 1
553 54 54 GLN N N 113.913 . 1
554 54 54 GLN NE2 N 113.371 . 1
555 55 55 GLN H H 8.157 . 1
556 55 55 GLN HA H 3.997 . 1
557 55 55 GLN HB2 H 2.142 . 2
558 55 55 GLN HB3 H 2.291 . 2
559 55 55 GLN HE21 H 7.320 . 2
560 55 55 GLN HE22 H 6.728 . 2
561 55 55 GLN HG2 H 2.298 . 2
562 55 55 GLN HG3 H 2.502 . 2
563 55 55 GLN C C 179.173 . 1
564 55 55 GLN CA C 58.680 . 1
565 55 55 GLN CB C 29.359 . 1
566 55 55 GLN CG C 31.909 . 1
567 55 55 GLN N N 118.295 . 1
568 55 55 GLN NE2 N 110.403 . 1
569 56 56 LEU H H 8.108 . 1
570 56 56 LEU HA H 3.905 . 1
571 56 56 LEU HB2 H 1.167 . 2
572 56 56 LEU HB3 H 1.408 . 2
573 56 56 LEU HD1 H 0.588 . 2
574 56 56 LEU HD2 H 0.210 . 2
575 56 56 LEU HG H 1.280 . 1
576 56 56 LEU C C 177.784 . 1
577 56 56 LEU CA C 57.571 . 1
578 56 56 LEU CB C 42.541 . 1
579 56 56 LEU CD1 C 21.414 . 1
580 56 56 LEU CD2 C 21.414 . 1
581 56 56 LEU CG C 24.052 . 1
582 56 56 LEU N N 120.890 . 1
583 57 57 ALA H H 6.711 . 1
584 57 57 ALA HA H 4.211 . 1
585 57 57 ALA HB H 1.446 . 1
586 57 57 ALA C C 178.678 . 1
587 57 57 ALA CA C 53.163 . 1
588 57 57 ALA CB C 21.095 . 1
589 57 57 ALA N N 116.920 . 1
590 58 58 GLY H H 7.428 . 1
591 58 58 GLY HA2 H 4.096 . 2
592 58 58 GLY HA3 H 3.898 . 2
593 58 58 GLY C C 174.407 . 1
594 58 58 GLY CA C 45.507 . 1
595 58 58 GLY N N 103.456 . 1
596 59 59 LYS H H 8.141 . 1
597 59 59 LYS HA H 4.359 . 1
598 59 59 LYS HB2 H 1.840 . 2
599 59 59 LYS HB3 H 1.731 . 2
600 59 59 LYS HD2 H 1.678 . 2
601 59 59 LYS HD3 H 1.678 . 2
602 59 59 LYS HE2 H 2.998 . 2
603 59 59 LYS HE3 H 2.998 . 2
604 59 59 LYS HG2 H 1.403 . 2
605 59 59 LYS HG3 H 1.468 . 2
606 59 59 LYS C C 176.535 . 1
607 59 59 LYS CA C 56.126 . 1
608 59 59 LYS CB C 32.294 . 1
609 59 59 LYS CD C 26.215 . 1
610 59 59 LYS CE C 39.547 . 1
611 59 59 LYS CG C 22.037 . 1
612 59 59 LYS N N 120.641 . 1
613 60 60 GLN H H 8.299 . 1
614 60 60 GLN HA H 4.380 . 1
615 60 60 GLN HB2 H 1.984 . 2
616 60 60 GLN HB3 H 2.138 . 2
617 60 60 GLN HE21 H 7.533 . 2
618 60 60 GLN HE22 H 6.822 . 2
619 60 60 GLN HG2 H 2.385 . 2
620 60 60 GLN HG3 H 2.385 . 2
621 60 60 GLN C C 175.928 . 1
622 60 60 GLN CA C 55.719 . 1
623 60 60 GLN CB C 29.582 . 1
624 60 60 GLN CG C 31.155 . 1
625 60 60 GLN N N 121.366 . 1
626 60 60 GLN NE2 N 112.310 . 1
627 61 61 SER H H 8.215 . 1
628 61 61 SER HA H 4.484 . 1
629 61 61 SER HB2 H 3.864 . 2
630 61 61 SER C C 173.346 . 1
631 61 61 SER CA C 58.061 . 1
632 61 61 SER CB C 63.927 . 1
633 61 61 SER N N 117.477 . 1
634 62 62 LEU H H 7.763 . 1
635 62 62 LEU HA H 4.260 . 1
636 62 62 LEU HB2 H 1.602 . 2
637 62 62 LEU HB3 H 1.602 . 2
638 62 62 LEU HD1 H 0.919 . 2
639 62 62 LEU HD2 H 0.880 . 2
640 62 62 LEU HG H 1.602 . 1
641 62 62 LEU CA C 56.737 . 1
642 62 62 LEU CB C 43.627 . 1
643 62 62 LEU CD1 C 22.680 . 1
644 62 62 LEU CD2 C 21.130 . 1
645 62 62 LEU CG C 24.620 . 1
646 62 62 LEU N N 129.687 . 1
stop_
save_