data_16747
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Glycocin A
;
_BMRB_accession_number 16747
_BMRB_flat_file_name bmr16747.str
_Entry_type original
_Submission_date 2010-03-01
_Accession_date 2010-03-01
_Entry_origination author
_NMR_STAR_version 2.1.1
_Experimental_method NMR
_Details 'S-glycosylated bacteriocin from Lactobacillus Plantarum'
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Venugopal Hariprasad . .
2 Edwards Patrick . .
3 Schwalbe Martin . .
4 Claridge Jolyon . .
5 Stepper Judith . .
6 Patchett Mark . .
7 Loo Trevor . .
8 Libich David . .
9 Norris Gillian . .
10 Pascal Steven . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 230
"13C chemical shifts" 125
"15N chemical shifts" 43
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2011-03-08 original author .
stop_
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'Structure of Glycocin A'
_Citation_status 'in preparation'
_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 Venugopal Hariprasad . .
2 Edwards Patrick . .
3 Schwalbe Martin . .
4 Claridge Jolyon . .
5 Stepper Judith . .
6 Patchett Mark . .
7 Loo Trevor . .
8 Libich David . .
9 Norris Gillian . .
10 Pascal Steven . .
stop_
_Journal_abbreviation Proteins
_Journal_volume .
_Journal_issue .
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first .
_Page_last .
_Year .
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name 'Glycocin A'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
entity_1 $Glycocin_A
'SUGAR (N-ACETYL-D-GLUCOSAMINE)_1' $NAG
'SUGAR (N-ACETYL-D-GLUCOSAMINE)_2' $NAG
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_Glycocin_A
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common Glycocin_A
_Molecular_mass 4806.393
_Mol_thiol_state 'disulfide and other bound'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 43
_Mol_residue_sequence
;
KPAWCWYTLAMCGAGYDSGT
CDYMYSHCFGIKHHSSGSSS
YHC
;
loop_
_Residue_seq_code
_Residue_label
1 LYS 2 PRO 3 ALA 4 TRP 5 CYS
6 TRP 7 TYR 8 THR 9 LEU 10 ALA
11 MET 12 CYS 13 GLY 14 ALA 15 GLY
16 TYR 17 ASP 18 SER 19 GLY 20 THR
21 CYS 22 ASP 23 TYR 24 MET 25 TYR
26 SER 27 HIS 28 CYS 29 PHE 30 GLY
31 ILE 32 LYS 33 HIS 34 HIS 35 SER
36 SER 37 GLY 38 SER 39 SER 40 SER
41 TYR 42 HIS 43 CYS
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 2KUY "Structure Of Glycocin F" 100.00 43 100.00 100.00 1.19e-21
GB ADV57366 "prebacteriocin glycocin F [Lactobacillus plantarum]" 100.00 64 100.00 100.00 1.22e-22
SP E9K9Z1 "RecName: Full=Bacteriocin glycocin F; Short=GccF; Flags: Precursor [Lactobacillus plantarum]" 100.00 64 100.00 100.00 1.22e-22
stop_
save_
#############
# Ligands #
#############
save_NAG
_Saveframe_category ligand
_Mol_type "non-polymer (D-SACCHARIDE)"
_Name_common "NAG (N-ACETYL-D-GLUCOSAMINE)"
_BMRB_code .
_PDB_code NAG
_Molecular_mass 221.208
_Mol_charge 0
_Mol_paramagnetic .
_Mol_aromatic no
_Details
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Fri Nov 18 13:56:36 2011
;
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
C1 C1 C . 0 . ?
C2 C2 C . 0 . ?
C3 C3 C . 0 . ?
C4 C4 C . 0 . ?
C5 C5 C . 0 . ?
C6 C6 C . 0 . ?
C7 C7 C . 0 . ?
C8 C8 C . 0 . ?
N2 N2 N . 0 . ?
O1 O1 O . 0 . ?
O3 O3 O . 0 . ?
O4 O4 O . 0 . ?
O5 O5 O . 0 . ?
O6 O6 O . 0 . ?
O7 O7 O . 0 . ?
H1 H1 H . 0 . ?
H2 H2 H . 0 . ?
H3 H3 H . 0 . ?
H4 H4 H . 0 . ?
H5 H5 H . 0 . ?
H61 H61 H . 0 . ?
H62 H62 H . 0 . ?
H81 H81 H . 0 . ?
H82 H82 H . 0 . ?
H83 H83 H . 0 . ?
HN2 HN2 H . 0 . ?
HO1 HO1 H . 0 . ?
HO3 HO3 H . 0 . ?
HO4 HO4 H . 0 . ?
HO6 HO6 H . 0 . ?
stop_
loop_
_Bond_order
_Bond_atom_one_atom_name
_Bond_atom_two_atom_name
_PDB_bond_atom_one_atom_name
_PDB_bond_atom_two_atom_name
SING C1 C2 ? ?
SING C1 O1 ? ?
SING C1 O5 ? ?
SING C1 H1 ? ?
SING C2 C3 ? ?
SING C2 N2 ? ?
SING C2 H2 ? ?
SING C3 C4 ? ?
SING C3 O3 ? ?
SING C3 H3 ? ?
SING C4 C5 ? ?
SING C4 O4 ? ?
SING C4 H4 ? ?
SING C5 C6 ? ?
SING C5 O5 ? ?
SING C5 H5 ? ?
SING C6 O6 ? ?
SING C6 H61 ? ?
SING C6 H62 ? ?
SING C7 C8 ? ?
SING C7 N2 ? ?
DOUB C7 O7 ? ?
SING C8 H81 ? ?
SING C8 H82 ? ?
SING C8 H83 ? ?
SING N2 HN2 ? ?
SING O1 HO1 ? ?
SING O3 HO3 ? ?
SING O4 HO4 ? ?
SING O6 HO6 ? ?
stop_
_Mol_thiol_state .
_Sequence_homology_query_date .
save_
########################################
# Molecular bond linkage definitions #
########################################
save_crosslink_bonds
_Saveframe_category crosslink_bonds
loop_
_Bond_order
_Bond_type
_Atom_one_mol_system_component_name
_Atom_one_residue_seq_code
_Atom_one_residue_label
_Atom_one_atom_name
_Atom_two_mol_system_component_name
_Atom_two_residue_seq_code
_Atom_two_residue_label
_Atom_two_atom_name
single disulfide entity_1 5 CYS SG entity_1 28 CYS SG
single disulfide entity_1 12 CYS SG entity_1 21 CYS SG
single covalent entity_1 43 CYS SG 'SUGAR (N-ACETYL-D-GLUCOSAMINE)_1' 1 NAG C1
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$Glycocin_A 'Lactobacillus plantarum' 1590 Bacteria . Lactobacillus plantarum
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
$Glycocin_A 'purified from the natural source' . . . . .
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
$assembly 3 mM 'natural abundance'
Acetonitrile 40 % 'natural abundance'
H2O 50 % 'natural abundance'
D2O 10 % [U-2H]
stop_
save_
############################
# Computer software used #
############################
save_ARIA
_Saveframe_category software
_Name ARIA
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Linge, O'Donoghue and Nilges' . .
stop_
loop_
_Task
'structure solution'
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_Field_strength 700
_Details cryoprobe
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_2D_1H-13C_HSQC_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC'
_Sample_label $sample_1
save_
save_2D_1H-1H_TOCSY_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H TOCSY'
_Sample_label $sample_1
save_
save_2D_1H-1H_NOESY_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H NOESY'
_Sample_label $sample_1
save_
save_2D_DQF-COSY_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D DQF-COSY'
_Sample_label $sample_1
save_
save_2D_1H-13C_HMBC_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HMBC'
_Sample_label $sample_1
save_
save_2D_1H-13C_H2BC_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C H2BC'
_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
temperature 310 . K
pH . . pH
pressure 1 . atm
'ionic strength' 0 . M
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 H 1 protons ppm 4.29 internal direct . . . 1.0
water C 13 protons ppm 4.29 internal indirect . . . 0.2514502006
water N 15 protons ppm 4.29 internal indirect . . . 0.1013291196
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'
'2D 1H-13C HSQC'
'2D 1H-1H TOCSY'
'2D 1H-1H NOESY'
'2D DQF-COSY'
'2D 1H-13C HMBC'
'2D 1H-13C H2BC'
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 entity_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 1 LYS HA H 4.133 0.000 1
2 1 1 LYS HB2 H 1.685 0.000 2
3 1 1 LYS HB3 H 1.685 0.000 2
4 1 1 LYS HD2 H 1.435 0.000 2
5 1 1 LYS HD3 H 1.401 0.000 2
6 1 1 LYS HE2 H 2.830 0.000 2
7 1 1 LYS HE3 H 2.830 0.000 2
8 1 1 LYS HG2 H 1.334 0.000 2
9 1 1 LYS HG3 H 1.334 0.000 2
10 1 1 LYS CA C 51.650 0.000 1
11 1 1 LYS CB C 29.270 0.000 1
12 1 1 LYS CD C 26.130 0.000 1
13 1 1 LYS CE C 39.360 0.000 1
14 1 1 LYS CG C 21.018 0.000 1
15 2 2 PRO HA H 4.248 0.000 1
16 2 2 PRO HB2 H 1.975 0.000 2
17 2 2 PRO HB3 H 1.302 0.000 2
18 2 2 PRO HD2 H 3.584 0.000 2
19 2 2 PRO HD3 H 3.321 0.000 2
20 2 2 PRO HG2 H 1.791 0.000 2
21 2 2 PRO HG3 H 1.715 0.000 2
22 2 2 PRO CA C 60.293 0.000 1
23 2 2 PRO CB C 29.142 0.000 1
24 2 2 PRO CD C 47.733 0.000 1
25 2 2 PRO CG C 24.830 0.000 1
26 3 3 ALA H H 8.263 0.000 1
27 3 3 ALA HA H 4.192 0.000 1
28 3 3 ALA HB H 1.386 0.000 1
29 3 3 ALA CA C 51.027 0.000 1
30 3 3 ALA CB C 16.016 0.000 1
31 3 3 ALA N N 124.673 0.000 1
32 4 4 TRP H H 7.652 0.000 1
33 4 4 TRP HA H 4.399 0.000 1
34 4 4 TRP HB2 H 3.281 0.000 2
35 4 4 TRP HB3 H 3.180 0.000 2
36 4 4 TRP HD1 H 7.230 0.000 1
37 4 4 TRP HE1 H 10.025 0.000 1
38 4 4 TRP HE3 H 7.394 0.000 1
39 4 4 TRP HH2 H 6.998 0.000 1
40 4 4 TRP HZ2 H 7.337 0.000 1
41 4 4 TRP HZ3 H 6.935 0.000 1
42 4 4 TRP CA C 56.284 0.000 1
43 4 4 TRP CB C 26.298 0.000 1
44 4 4 TRP CD1 C 124.714 0.000 1
45 4 4 TRP CE3 C 118.065 0.000 1
46 4 4 TRP CH2 C 121.566 0.000 1
47 4 4 TRP CZ2 C 111.812 0.000 1
48 4 4 TRP CZ3 C 119.083 0.000 1
49 4 4 TRP N N 116.125 0.000 1
50 4 4 TRP NE1 N 129.680 0.000 1
51 5 5 CYS H H 7.929 0.000 1
52 5 5 CYS HA H 4.178 0.000 1
53 5 5 CYS HB2 H 2.646 0.000 2
54 5 5 CYS HB3 H 2.378 0.000 2
55 5 5 CYS CA C 55.191 0.000 1
56 5 5 CYS CB C 36.503 0.000 1
57 5 5 CYS N N 117.812 0.000 1
58 6 6 TRP H H 7.477 0.000 1
59 6 6 TRP HA H 4.385 0.000 1
60 6 6 TRP HB2 H 3.229 0.000 2
61 6 6 TRP HB3 H 3.126 0.000 2
62 6 6 TRP HD1 H 7.034 0.000 1
63 6 6 TRP HE1 H 9.867 0.000 1
64 6 6 TRP HE3 H 7.402 0.000 1
65 6 6 TRP HH2 H 7.110 0.000 1
66 6 6 TRP HZ2 H 7.368 0.000 1
67 6 6 TRP HZ3 H 6.940 0.000 1
68 6 6 TRP CA C 57.014 0.000 1
69 6 6 TRP CB C 26.653 0.000 1
70 6 6 TRP CD1 C 124.354 0.000 1
71 6 6 TRP CE3 C 118.141 0.000 1
72 6 6 TRP CH2 C 121.772 0.000 1
73 6 6 TRP CZ2 C 111.730 0.000 1
74 6 6 TRP CZ3 C 119.190 0.000 1
75 6 6 TRP N N 120.114 0.000 1
76 6 6 TRP NE1 N 128.354 0.000 1
77 7 7 TYR H H 7.793 0.000 1
78 7 7 TYR HA H 4.230 0.000 1
79 7 7 TYR HB2 H 3.022 0.000 2
80 7 7 TYR HB3 H 2.916 0.000 2
81 7 7 TYR HD1 H 7.025 0.000 3
82 7 7 TYR HD2 H 7.025 0.000 3
83 7 7 TYR HE1 H 6.738 0.000 3
84 7 7 TYR HE2 H 6.738 0.000 3
85 7 7 TYR CA C 57.576 0.000 1
86 7 7 TYR CB C 35.917 0.000 1
87 7 7 TYR CD1 C 130.338 0.000 3
88 7 7 TYR CE1 C 115.478 0.000 3
89 7 7 TYR N N 117.795 0.000 1
90 8 8 THR H H 7.861 0.000 1
91 8 8 THR HA H 3.776 0.000 1
92 8 8 THR HB H 4.040 0.000 1
93 8 8 THR HG2 H 1.111 0.000 1
94 8 8 THR CA C 63.655 0.000 1
95 8 8 THR CB C 66.034 0.000 1
96 8 8 THR CG2 C 19.581 0.000 1
97 8 8 THR N N 114.136 0.000 1
98 9 9 LEU H H 7.754 0.000 1
99 9 9 LEU HA H 3.915 0.000 1
100 9 9 LEU HB2 H 1.718 0.000 2
101 9 9 LEU HB3 H 1.661 0.000 2
102 9 9 LEU HD1 H 0.763 0.000 2
103 9 9 LEU HD2 H 0.763 0.000 2
104 9 9 LEU HG H 1.575 0.000 1
105 9 9 LEU CA C 55.527 0.000 1
106 9 9 LEU CB C 38.780 0.000 1
107 9 9 LEU CD1 C 21.782 0.000 2
108 9 9 LEU CG C 24.375 0.000 1
109 9 9 LEU N N 121.846 0.000 1
110 10 10 ALA H H 7.588 0.000 1
111 10 10 ALA HA H 3.997 0.000 1
112 10 10 ALA HB H 1.290 0.000 1
113 10 10 ALA CA C 51.832 0.000 1
114 10 10 ALA CB C 15.590 0.000 1
115 10 10 ALA N N 120.282 0.000 1
116 11 11 MET H H 7.792 0.000 1
117 11 11 MET HA H 4.247 0.000 1
118 11 11 MET HB2 H 1.958 0.000 2
119 11 11 MET HB3 H 1.910 0.000 2
120 11 11 MET HG2 H 2.409 0.000 2
121 11 11 MET HG3 H 2.312 0.000 2
122 11 11 MET CA C 54.307 0.000 1
123 11 11 MET CB C 30.148 0.000 1
124 11 11 MET CG C 29.563 0.000 1
125 11 11 MET N N 114.918 0.000 1
126 12 12 CYS H H 8.179 0.000 1
127 12 12 CYS HA H 4.569 0.000 1
128 12 12 CYS HB2 H 3.131 0.000 2
129 12 12 CYS HB3 H 3.060 0.000 2
130 12 12 CYS CA C 55.531 0.000 1
131 12 12 CYS CB C 39.782 0.000 1
132 12 12 CYS N N 117.220 0.000 1
133 13 13 GLY H H 8.135 0.000 1
134 13 13 GLY HA2 H 3.877 0.000 2
135 13 13 GLY HA3 H 3.805 0.000 2
136 13 13 GLY CA C 43.443 0.000 1
137 13 13 GLY N N 108.637 0.000 1
138 14 14 ALA H H 7.662 0.000 1
139 14 14 ALA HA H 4.308 0.000 1
140 14 14 ALA HB H 1.348 0.000 1
141 14 14 ALA CA C 49.554 0.000 1
142 14 14 ALA CB C 16.417 0.000 1
143 14 14 ALA N N 121.466 0.000 1
144 15 15 GLY H H 7.683 0.000 1
145 15 15 GLY HA2 H 3.931 0.000 2
146 15 15 GLY HA3 H 3.695 0.000 2
147 15 15 GLY CA C 42.800 0.000 1
148 15 15 GLY N N 104.937 0.000 1
149 16 16 TYR H H 7.607 0.000 1
150 16 16 TYR HA H 4.454 0.000 1
151 16 16 TYR HB2 H 2.941 0.000 2
152 16 16 TYR HB3 H 2.820 0.000 2
153 16 16 TYR HD1 H 7.040 0.000 3
154 16 16 TYR HD2 H 7.040 0.000 3
155 16 16 TYR HE1 H 6.711 0.000 3
156 16 16 TYR HE2 H 6.711 0.000 3
157 16 16 TYR CA C 55.264 0.000 1
158 16 16 TYR CB C 36.085 0.000 1
159 16 16 TYR CD1 C 130.437 0.000 3
160 16 16 TYR CE1 C 115.445 0.000 3
161 16 16 TYR N N 118.726 0.000 1
162 17 17 ASP H H 7.958 0.000 1
163 17 17 ASP HA H 4.608 0.000 1
164 17 17 ASP HB2 H 2.852 0.000 2
165 17 17 ASP HB3 H 2.659 0.000 2
166 17 17 ASP CA C 50.219 0.000 1
167 17 17 ASP CB C 35.614 0.000 1
168 17 17 ASP N N 118.393 0.000 1
169 18 18 SER H H 7.999 0.000 1
170 18 18 SER HA H 4.275 0.000 1
171 18 18 SER HB2 H 3.983 0.000 2
172 18 18 SER HB3 H 3.804 0.000 2
173 18 18 SER CA C 55.567 0.000 1
174 18 18 SER CB C 67.543 0.000 1
175 18 18 SER N N 116.058 0.000 1
176 19 19 GLY H H 8.309 0.000 1
177 19 19 GLY HA2 H 3.965 0.000 2
178 19 19 GLY HA3 H 3.813 0.000 2
179 19 19 GLY CA C 44.386 0.000 1
180 19 19 GLY N N 111.343 0.000 1
181 20 20 THR H H 7.817 0.000 1
182 20 20 THR HA H 4.121 0.000 1
183 20 20 THR HB H 4.130 0.000 1
184 20 20 THR HG2 H 1.181 0.000 1
185 20 20 THR CA C 62.254 0.000 1
186 20 20 THR CB C 66.086 0.000 1
187 20 20 THR CG2 C 19.693 0.000 1
188 20 20 THR N N 116.125 0.000 1
189 21 21 CYS H H 7.991 0.000 1
190 21 21 CYS HA H 4.210 0.000 1
191 21 21 CYS HB2 H 3.113 0.000 2
192 21 21 CYS HB3 H 2.924 0.000 2
193 21 21 CYS CA C 56.965 0.000 1
194 21 21 CYS CB C 38.055 0.000 1
195 21 21 CYS N N 119.678 0.000 1
196 22 22 ASP H H 8.445 0.000 1
197 22 22 ASP HA H 4.464 0.000 1
198 22 22 ASP HB2 H 2.940 0.000 2
199 22 22 ASP HB3 H 2.862 0.000 2
200 22 22 ASP CA C 53.920 0.000 1
201 22 22 ASP CB C 34.891 0.000 1
202 22 22 ASP N N 119.041 0.000 1
203 23 23 TYR H H 8.028 0.000 1
204 23 23 TYR HA H 4.184 0.000 1
205 23 23 TYR HB2 H 3.149 0.000 2
206 23 23 TYR HB3 H 3.107 0.000 2
207 23 23 TYR HD1 H 6.963 0.000 3
208 23 23 TYR HD2 H 6.963 0.000 3
209 23 23 TYR HE1 H 6.537 0.000 3
210 23 23 TYR HE2 H 6.537 0.000 3
211 23 23 TYR CA C 59.002 0.000 1
212 23 23 TYR CB C 35.688 0.000 1
213 23 23 TYR CD1 C 130.310 0.000 3
214 23 23 TYR CE1 C 115.315 0.000 3
215 23 23 TYR N N 121.690 0.000 1
216 24 24 MET H H 8.432 0.000 1
217 24 24 MET HA H 4.127 0.000 1
218 24 24 MET HB2 H 2.247 0.000 2
219 24 24 MET HB3 H 2.178 0.000 2
220 24 24 MET HG2 H 2.668 0.000 2
221 24 24 MET HG3 H 2.561 0.000 2
222 24 24 MET CA C 56.336 0.000 1
223 24 24 MET CB C 28.748 0.000 1
224 24 24 MET CG C 29.491 0.000 1
225 24 24 MET N N 120.159 0.000 1
226 25 25 TYR H H 8.903 0.000 1
227 25 25 TYR HA H 4.132 0.000 1
228 25 25 TYR HB2 H 3.109 0.000 2
229 25 25 TYR HB3 H 3.048 0.000 2
230 25 25 TYR HD1 H 6.966 0.000 3
231 25 25 TYR HD2 H 6.966 0.000 3
232 25 25 TYR HE1 H 6.474 0.000 3
233 25 25 TYR HE2 H 6.474 0.000 3
234 25 25 TYR CA C 59.706 0.000 1
235 25 25 TYR CB C 35.622 0.000 1
236 25 25 TYR CD1 C 130.426 0.000 3
237 25 25 TYR CE1 C 115.170 0.000 3
238 25 25 TYR N N 120.378 0.000 1
239 26 26 SER H H 8.002 0.000 1
240 26 26 SER HA H 4.111 0.000 1
241 26 26 SER HB2 H 3.801 0.000 2
242 26 26 SER HB3 H 3.801 0.000 2
243 26 26 SER CA C 58.249 0.000 1
244 26 26 SER CB C 60.635 0.000 1
245 26 26 SER N N 112.483 0.000 1
246 27 27 HIS H H 7.870 0.000 1
247 27 27 HIS HA H 4.243 0.000 1
248 27 27 HIS HB2 H 3.026 0.000 2
249 27 27 HIS HB3 H 2.697 0.000 2
250 27 27 HIS HD2 H 6.930 0.000 1
251 27 27 HIS HE1 H 8.194 0.000 1
252 27 27 HIS CA C 55.604 0.000 1
253 27 27 HIS CB C 25.678 0.000 1
254 27 27 HIS CD2 C 116.965 0.000 1
255 27 27 HIS CE1 C 133.511 0.000 1
256 27 27 HIS N N 116.438 0.000 1
257 28 28 CYS H H 8.140 0.000 1
258 28 28 CYS HA H 4.235 0.000 1
259 28 28 CYS HB2 H 2.749 0.000 2
260 28 28 CYS HB3 H 1.802 0.000 2
261 28 28 CYS CA C 55.370 0.000 1
262 28 28 CYS CB C 39.569 0.000 1
263 28 28 CYS N N 115.471 0.000 1
264 29 29 PHE H H 7.569 0.000 1
265 29 29 PHE HA H 4.609 0.000 1
266 29 29 PHE HB2 H 3.145 0.000 2
267 29 29 PHE HB3 H 2.522 0.000 2
268 29 29 PHE HD1 H 6.986 0.000 3
269 29 29 PHE HD2 H 6.986 0.000 3
270 29 29 PHE HE1 H 6.997 0.000 3
271 29 29 PHE HE2 H 6.997 0.000 3
272 29 29 PHE HZ H 6.670 0.000 1
273 29 29 PHE CA C 55.052 0.000 1
274 29 29 PHE CB C 37.714 0.000 1
275 29 29 PHE CD1 C 129.461 0.000 3
276 29 29 PHE CE1 C 128.377 0.000 3
277 29 29 PHE CZ C 126.635 0.000 1
278 29 29 PHE N N 115.488 0.000 1
279 30 30 GLY H H 7.578 0.000 1
280 30 30 GLY HA2 H 3.851 0.000 2
281 30 30 GLY HA3 H 3.661 0.000 2
282 30 30 GLY CA C 43.102 0.000 1
283 30 30 GLY N N 107.954 0.000 1
284 31 31 ILE H H 7.599 0.000 1
285 31 31 ILE HA H 4.043 0.000 1
286 31 31 ILE HB H 1.677 0.000 1
287 31 31 ILE HD1 H 0.750 0.000 1
288 31 31 ILE HG12 H 1.360 0.000 2
289 31 31 ILE HG13 H 1.044 0.000 2
290 31 31 ILE HG2 H 0.717 0.000 1
291 31 31 ILE CA C 58.173 0.000 1
292 31 31 ILE CB C 36.282 0.000 1
293 31 31 ILE CD1 C 10.279 0.000 1
294 31 31 ILE CG1 C 24.557 0.000 1
295 31 31 ILE CG2 C 14.636 0.000 1
296 31 31 ILE N N 118.638 0.000 1
297 32 32 LYS H H 7.978 0.000 1
298 32 32 LYS HA H 4.183 0.000 1
299 32 32 LYS HB2 H 1.615 0.000 2
300 32 32 LYS HB3 H 1.551 0.000 2
301 32 32 LYS HD2 H 1.523 0.000 2
302 32 32 LYS HD3 H 1.523 0.000 2
303 32 32 LYS HE2 H 2.835 0.000 2
304 32 32 LYS HE3 H 2.835 0.000 2
305 32 32 LYS HG2 H 1.275 0.000 2
306 32 32 LYS HG3 H 1.223 0.000 2
307 32 32 LYS CA C 53.303 0.000 1
308 32 32 LYS CB C 30.445 0.000 1
309 32 32 LYS CD C 26.244 0.000 1
310 32 32 LYS CE C 39.397 0.000 1
311 32 32 LYS CG C 22.087 0.000 1
312 32 32 LYS N N 124.148 0.000 1
313 33 33 HIS H H 8.137 0.000 1
314 33 33 HIS HA H 4.514 0.000 1
315 33 33 HIS HB2 H 3.085 0.000 2
316 33 33 HIS HB3 H 2.952 0.000 2
317 33 33 HIS HD2 H 7.133 0.000 1
318 33 33 HIS HE1 H 8.436 0.000 1
319 33 33 HIS CA C 52.379 0.000 1
320 33 33 HIS CB C 26.588 0.000 1
321 33 33 HIS CD2 C 117.453 0.000 1
322 33 33 HIS CE1 C 133.744 0.000 1
323 33 33 HIS N N 118.695 0.000 1
324 34 34 HIS H H 8.259 0.000 1
325 34 34 HIS HA H 4.593 0.000 1
326 34 34 HIS HB2 H 3.129 0.000 2
327 34 34 HIS HB3 H 3.034 0.000 2
328 34 34 HIS HD2 H 7.175 0.000 1
329 34 34 HIS HE1 H 8.477 0.000 1
330 34 34 HIS CA C 52.461 0.000 1
331 34 34 HIS CB C 26.653 0.000 1
332 34 34 HIS CD2 C 117.630 0.000 1
333 34 34 HIS CE1 C 133.783 0.000 1
334 34 34 HIS N N 119.756 0.000 1
335 35 35 SER H H 8.202 0.000 1
336 35 35 SER HA H 4.405 0.000 1
337 35 35 SER HB2 H 3.797 0.000 2
338 35 35 SER HB3 H 3.746 0.000 2
339 35 35 SER CA C 55.413 0.000 1
340 35 35 SER CB C 61.326 0.000 1
341 35 35 SER N N 117.374 0.000 1
342 36 36 SER H H 8.214 0.000 1
343 36 36 SER HA H 4.410 0.000 1
344 36 36 SER HB2 H 3.817 0.000 2
345 36 36 SER HB3 H 3.784 0.000 2
346 36 36 SER CA C 55.682 0.000 1
347 36 36 SER CB C 61.326 0.000 1
348 36 36 SER N N 117.344 0.000 1
349 37 37 GLY H H 8.187 0.000 1
350 37 37 GLY HA2 H 3.918 0.000 2
351 37 37 GLY HA3 H 3.918 0.000 2
352 37 37 GLY CA C 42.700 0.000 1
353 37 37 GLY N N 109.822 0.000 1
354 38 38 SER H H 7.980 0.000 1
355 38 38 SER HA H 4.403 0.000 1
356 38 38 SER HB2 H 3.799 0.000 2
357 38 38 SER HB3 H 3.737 0.000 2
358 38 38 SER CA C 55.595 0.000 1
359 38 38 SER CB C 61.326 0.000 1
360 38 38 SER N N 114.874 0.000 1
361 39 39 SER H H 8.097 0.000 1
362 39 39 SER HA H 4.399 0.000 1
363 39 39 SER HB2 H 3.809 0.000 2
364 39 39 SER HB3 H 3.745 0.000 2
365 39 39 SER CA C 55.782 0.000 1
366 39 39 SER CB C 61.203 0.000 1
367 39 39 SER N N 116.896 0.000 1
368 40 40 SER H H 7.940 0.000 1
369 40 40 SER HA H 4.320 0.000 1
370 40 40 SER HB2 H 3.664 0.000 2
371 40 40 SER HB3 H 3.664 0.000 2
372 40 40 SER CA C 55.691 0.000 1
373 40 40 SER CB C 61.221 0.000 1
374 40 40 SER N N 116.337 0.000 1
375 41 41 TYR H H 7.798 0.000 1
376 41 41 TYR HA H 4.433 0.000 1
377 41 41 TYR HB2 H 2.926 0.000 2
378 41 41 TYR HB3 H 2.801 0.000 2
379 41 41 TYR HD1 H 7.037 0.000 3
380 41 41 TYR HD2 H 7.037 0.000 3
381 41 41 TYR CA C 55.197 0.000 1
382 41 41 TYR CB C 36.080 0.000 1
383 41 41 TYR N N 120.673 0.000 1
384 42 42 HIS H H 7.848 0.000 1
385 42 42 HIS HA H 4.613 0.000 1
386 42 42 HIS HB2 H 3.146 0.000 2
387 42 42 HIS HB3 H 3.054 0.000 2
388 42 42 HIS HD2 H 7.122 0.000 1
389 42 42 HIS CA C 52.073 0.000 1
390 42 42 HIS CB C 27.006 0.000 1
391 42 42 HIS N N 118.572 0.000 1
392 43 43 CYS H H 7.949 0.000 1
393 43 43 CYS HA H 4.391 0.000 1
394 43 43 CYS HB2 H 3.197 0.000 2
395 43 43 CYS HB3 H 2.904 0.000 2
396 43 43 CYS CA C 53.789 0.000 1
397 43 43 CYS CB C 31.310 0.000 1
398 43 43 CYS N N 122.561 0.000 1
stop_
save_