data_26695
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Backbone resonance assignments for S. aureus S1 DHFR complexed with NADPH
;
_BMRB_accession_number 26695
_BMRB_flat_file_name bmr26695.str
_Entry_type original
_Submission_date 2015-10-26
_Accession_date 2015-10-26
_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 Sahasrabudhe Parag V. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 131
"13C chemical shifts" 407
"15N chemical shifts" 131
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2015-12-01 original BMRB .
stop_
loop_
_Related_BMRB_accession_number
_Relationship
25860 DHFR-NADPH-Trimethoprim
25861 DHFR-NADPH
26693 DHFR-apo
26694 S1-DHFR-NADPH-Trimethoprim
stop_
_Original_release_date 2015-12-01
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
Driving Drug Discovery with Biophysical Information Application to Staphylococcus aureus Dihydrofolate Reductase (DHFR)
;
_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 Sahasrabudhe Parag V. .
stop_
_Journal_abbreviation 'Not known'
_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 S1-DHFR-N
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
S1-DHFR $S1-DHFR
NADPH $entity_NDP
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_S1-DHFR
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common S1-DHFR
_Molecular_mass .
_Mol_thiol_state 'not present'
loop_
_Biological_function
;
Key enzyme in folate metabolism. Catalyzes an essential reaction for de novo glycine and purine synthesis, and for DNA precursor synthesis.
;
stop_
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 160
_Mol_residue_sequence
;
TLSIIVAHDKQRVIGYQNQL
PWHLPNDLKHIKQLTTGNTL
VMARKTFESIGKPLPNRRNV
VLTNQASFHHEGVDVINSLD
EIKELSGHVFIFGGQTLYEA
MIDQVDDMYITVIDGKFQGD
TFFPPYTFEDWEVESSVEGQ
LDEKNTIPHTFLHLVRRKGK
;
loop_
_Residue_seq_code
_Residue_label
1 THR 2 LEU 3 SER 4 ILE 5 ILE
6 VAL 7 ALA 8 HIS 9 ASP 10 LYS
11 GLN 12 ARG 13 VAL 14 ILE 15 GLY
16 TYR 17 GLN 18 ASN 19 GLN 20 LEU
21 PRO 22 TRP 23 HIS 24 LEU 25 PRO
26 ASN 27 ASP 28 LEU 29 LYS 30 HIS
31 ILE 32 LYS 33 GLN 34 LEU 35 THR
36 THR 37 GLY 38 ASN 39 THR 40 LEU
41 VAL 42 MET 43 ALA 44 ARG 45 LYS
46 THR 47 PHE 48 GLU 49 SER 50 ILE
51 GLY 52 LYS 53 PRO 54 LEU 55 PRO
56 ASN 57 ARG 58 ARG 59 ASN 60 VAL
61 VAL 62 LEU 63 THR 64 ASN 65 GLN
66 ALA 67 SER 68 PHE 69 HIS 70 HIS
71 GLU 72 GLY 73 VAL 74 ASP 75 VAL
76 ILE 77 ASN 78 SER 79 LEU 80 ASP
81 GLU 82 ILE 83 LYS 84 GLU 85 LEU
86 SER 87 GLY 88 HIS 89 VAL 90 PHE
91 ILE 92 PHE 93 GLY 94 GLY 95 GLN
96 THR 97 LEU 98 TYR 99 GLU 100 ALA
101 MET 102 ILE 103 ASP 104 GLN 105 VAL
106 ASP 107 ASP 108 MET 109 TYR 110 ILE
111 THR 112 VAL 113 ILE 114 ASP 115 GLY
116 LYS 117 PHE 118 GLN 119 GLY 120 ASP
121 THR 122 PHE 123 PHE 124 PRO 125 PRO
126 TYR 127 THR 128 PHE 129 GLU 130 ASP
131 TRP 132 GLU 133 VAL 134 GLU 135 SER
136 SER 137 VAL 138 GLU 139 GLY 140 GLN
141 LEU 142 ASP 143 GLU 144 LYS 145 ASN
146 THR 147 ILE 148 PRO 149 HIS 150 THR
151 PHE 152 LEU 153 HIS 154 LEU 155 VAL
156 ARG 157 ARG 158 LYS 159 GLY 160 LYS
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date .
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
UNP P0C0P0 DYR_STAEP . . . . .
stop_
save_
#############
# Ligands #
#############
save_NDP
_Saveframe_category ligand
_Mol_type "non-polymer (NON-POLYMER)"
_Name_common "entity_NDP (NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE)"
_BMRB_code NDP
_PDB_code NDP
_Molecular_mass 745.421
_Mol_charge 0
_Mol_paramagnetic .
_Mol_aromatic yes
_Details .
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
PA PA P . 0 . ?
O1A O1A O . 0 . ?
O2A O2A O . 0 . ?
O5B O5B O . 0 . ?
C5B C5B C . 0 . ?
C4B C4B C . 0 . ?
O4B O4B O . 0 . ?
C3B C3B C . 0 . ?
O3B O3B O . 0 . ?
C2B C2B C . 0 . ?
O2B O2B O . 0 . ?
C1B C1B C . 0 . ?
N9A N9A N . 0 . ?
C8A C8A C . 0 . ?
N7A N7A N . 0 . ?
C5A C5A C . 0 . ?
C6A C6A C . 0 . ?
N6A N6A N . 0 . ?
N1A N1A N . 0 . ?
C2A C2A C . 0 . ?
N3A N3A N . 0 . ?
C4A C4A C . 0 . ?
O3 O3 O . 0 . ?
PN PN P . 0 . ?
O1N O1N O . 0 . ?
O2N O2N O . 0 . ?
O5D O5D O . 0 . ?
C5D C5D C . 0 . ?
C4D C4D C . 0 . ?
O4D O4D O . 0 . ?
C3D C3D C . 0 . ?
O3D O3D O . 0 . ?
C2D C2D C . 0 . ?
O2D O2D O . 0 . ?
C1D C1D C . 0 . ?
N1N N1N N . 0 . ?
C2N C2N C . 0 . ?
C3N C3N C . 0 . ?
C7N C7N C . 0 . ?
O7N O7N O . 0 . ?
N7N N7N N . 0 . ?
C4N C4N C . 0 . ?
C5N C5N C . 0 . ?
C6N C6N C . 0 . ?
P2B P2B P . 0 . ?
O1X O1X O . 0 . ?
O2X O2X O . 0 . ?
O3X O3X O . 0 . ?
HOA2 HOA2 H . 0 . ?
H51A H51A H . 0 . ?
H52A H52A H . 0 . ?
H4B H4B H . 0 . ?
H3B H3B H . 0 . ?
HO3A HO3A H . 0 . ?
H2B H2B H . 0 . ?
H1B H1B H . 0 . ?
H8A H8A H . 0 . ?
H61A H61A H . 0 . ?
H62A H62A H . 0 . ?
H2A H2A H . 0 . ?
H21N H21N H . 0 . ?
H51N H51N H . 0 . ?
H52N H52N H . 0 . ?
H4D H4D H . 0 . ?
H3D H3D H . 0 . ?
HO3N HO3N H . 0 . ?
H2D H2D H . 0 . ?
HO2N HO2N H . 0 . ?
H1D H1D H . 0 . ?
H2N H2N H . 0 . ?
H71N H71N H . 0 . ?
H72N H72N H . 0 . ?
H41N H41N H . 0 . ?
H42N H42N H . 0 . ?
H5N H5N H . 0 . ?
H6N H6N H . 0 . ?
HOP2 HOP2 H . 0 . ?
HOP3 HOP3 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
DOUB PA O1A ? ?
SING PA O2A ? ?
SING PA O5B ? ?
SING PA O3 ? ?
SING O2A HOA2 ? ?
SING O5B C5B ? ?
SING C5B C4B ? ?
SING C5B H51A ? ?
SING C5B H52A ? ?
SING C4B O4B ? ?
SING C4B C3B ? ?
SING C4B H4B ? ?
SING O4B C1B ? ?
SING C3B O3B ? ?
SING C3B C2B ? ?
SING C3B H3B ? ?
SING O3B HO3A ? ?
SING C2B O2B ? ?
SING C2B C1B ? ?
SING C2B H2B ? ?
SING O2B P2B ? ?
SING C1B N9A ? ?
SING C1B H1B ? ?
SING N9A C8A ? ?
SING N9A C4A ? ?
DOUB C8A N7A ? ?
SING C8A H8A ? ?
SING N7A C5A ? ?
SING C5A C6A ? ?
DOUB C5A C4A ? ?
SING C6A N6A ? ?
DOUB C6A N1A ? ?
SING N6A H61A ? ?
SING N6A H62A ? ?
SING N1A C2A ? ?
DOUB C2A N3A ? ?
SING C2A H2A ? ?
SING N3A C4A ? ?
SING O3 PN ? ?
DOUB PN O1N ? ?
SING PN O2N ? ?
SING PN O5D ? ?
SING O2N H21N ? ?
SING O5D C5D ? ?
SING C5D C4D ? ?
SING C5D H51N ? ?
SING C5D H52N ? ?
SING C4D O4D ? ?
SING C4D C3D ? ?
SING C4D H4D ? ?
SING O4D C1D ? ?
SING C3D O3D ? ?
SING C3D C2D ? ?
SING C3D H3D ? ?
SING O3D HO3N ? ?
SING C2D O2D ? ?
SING C2D C1D ? ?
SING C2D H2D ? ?
SING O2D HO2N ? ?
SING C1D N1N ? ?
SING C1D H1D ? ?
SING N1N C2N ? ?
SING N1N C6N ? ?
DOUB C2N C3N ? ?
SING C2N H2N ? ?
SING C3N C7N ? ?
SING C3N C4N ? ?
DOUB C7N O7N ? ?
SING C7N N7N ? ?
SING N7N H71N ? ?
SING N7N H72N ? ?
SING C4N C5N ? ?
SING C4N H41N ? ?
SING C4N H42N ? ?
DOUB C5N C6N ? ?
SING C5N H5N ? ?
SING C6N H6N ? ?
DOUB P2B O1X ? ?
SING P2B O2X ? ?
SING P2B O3X ? ?
SING O2X HOP2 ? ?
SING O3X HOP3 ? ?
stop_
_Mol_thiol_state .
_Sequence_homology_query_date .
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
_Details
$S1-DHFR 'Staphylococcus aureus' 1280 Bacteria . Staphylococcus aureus 'From S1 mutant which contains 32 mutations compared to wild type'
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
$S1-DHFR 'recombinant technology' . Escherichia coli . .
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
$S1-DHFR 0.250 mM '[U-99% 13C; U-99% 15N]'
$entity_NDP 1 mM 'natural abundance'
HEPES 10 mM [U-2H]
'sodium chloride' 50 mM 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_TOPSPIN
_Saveframe_category software
_Name TOPSPIN
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Bruker Biospin' . .
stop_
loop_
_Task
collection
stop_
_Details .
save_
save_NMRPipe
_Saveframe_category software
_Name NMRPipe
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . .
stop_
loop_
_Task
processing
stop_
_Details .
save_
save_NMRDraw
_Saveframe_category software
_Name NMRDraw
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . .
stop_
loop_
_Task
processing
stop_
_Details .
save_
save_SPARKY
_Saveframe_category software
_Name SPARKY
_Version .
loop_
_Vendor
_Address
_Electronic_address
Goddard . .
stop_
loop_
_Task
'chemical shift assignment'
'data analysis'
'peak picking'
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model DRX
_Field_strength 600
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_2D_1H-15N_HSQC_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC'
_Sample_label $sample_1
save_
save_3D_HNCO_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCO'
_Sample_label $sample_1
save_
save_3D_HNCA_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCA'
_Sample_label $sample_1
save_
save_3D_HN(CO)CA_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HN(CO)CA'
_Sample_label $sample_1
save_
save_3D_CBCA(CO)NH_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CBCA(CO)NH'
_Sample_label $sample_1
save_
save_3D_HNCACB_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCACB'
_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
'ionic strength' 50 . mM
pH 8.0 . pH
pressure 1 . atm
temperature 298 . K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference_1
_Saveframe_category chemical_shift_reference
_Details .
loop_
_Mol_common_name
_Atom_type
_Atom_isotope_number
_Atom_group
_Chem_shift_units
_Chem_shift_value
_Reference_method
_Reference_type
_External_reference_sample_geometry
_External_reference_location
_External_reference_axis
_Indirect_shift_ratio
DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530
DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000
DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_assigned_chem_shift_list_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-15N HSQC'
'3D HNCO'
'3D HNCA'
'3D HN(CO)CA'
'3D CBCA(CO)NH'
'3D HNCACB'
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 S1-DHFR
_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 THR C C 171.6 0.1 1
2 1 1 THR CA C 62.94 0.1 1
3 1 1 THR CB C 70.8 0.1 1
4 2 2 LEU H H 9.426 0.02 1
5 2 2 LEU C C 175.7 0.1 1
6 2 2 LEU CA C 53.88 0.1 1
7 2 2 LEU CB C 45.38 0.1 1
8 2 2 LEU N N 130.7 0.1 1
9 3 3 SER H H 9.117 0.02 1
10 3 3 SER CA C 56.75 0.1 1
11 3 3 SER CB C 66.24 0.1 1
12 3 3 SER N N 120.8 0.1 1
13 6 6 VAL C C 170.5 0.1 1
14 6 6 VAL CA C 60.55 0.1 1
15 6 6 VAL CB C 34.69 0.1 1
16 7 7 ALA H H 9.849 0.02 1
17 7 7 ALA C C 176.5 0.1 1
18 7 7 ALA CA C 50.57 0.1 1
19 7 7 ALA CB C 22.27 0.1 1
20 7 7 ALA N N 130.5 0.1 1
21 8 8 HIS H H 8.634 0.02 1
22 8 8 HIS C C 173.6 0.1 1
23 8 8 HIS CA C 53.27 0.1 1
24 8 8 HIS CB C 33.7 0.1 1
25 8 8 HIS N N 115.2 0.1 1
26 9 9 ASP H H 8.308 0.02 1
27 9 9 ASP C C 181.6 0.1 1
28 9 9 ASP CA C 52.94 0.1 1
29 9 9 ASP CB C 40.8 0.1 1
30 9 9 ASP N N 122.3 0.1 1
31 10 10 LYS H H 8.252 0.02 1
32 10 10 LYS C C 177.8 0.1 1
33 10 10 LYS CA C 58.9 0.1 1
34 10 10 LYS CB C 31.97 0.1 1
35 10 10 LYS N N 115.6 0.1 1
36 11 11 GLN H H 9.397 0.02 1
37 11 11 GLN C C 174.2 0.1 1
38 11 11 GLN CA C 54.55 0.1 1
39 11 11 GLN CB C 29.79 0.1 1
40 11 11 GLN N N 119.1 0.1 1
41 12 12 ARG H H 8.082 0.02 1
42 12 12 ARG C C 173.1 0.1 1
43 12 12 ARG CA C 59.42 0.1 1
44 12 12 ARG CB C 26.84 0.1 1
45 12 12 ARG N N 108.8 0.1 1
46 13 13 VAL H H 9.379 0.02 1
47 13 13 VAL C C 177.7 0.1 1
48 13 13 VAL CA C 65.59 0.1 1
49 13 13 VAL CB C 31.74 0.1 1
50 13 13 VAL N N 123.1 0.1 1
51 14 14 ILE H H 8.389 0.02 1
52 14 14 ILE C C 175.5 0.1 1
53 14 14 ILE CA C 60.51 0.1 1
54 14 14 ILE CB C 40.72 0.1 1
55 14 14 ILE N N 113.1 0.1 1
56 15 15 GLY H H 7.082 0.02 1
57 15 15 GLY C C 171.5 0.1 1
58 15 15 GLY CA C 45.33 0.1 1
59 15 15 GLY N N 106.7 0.1 1
60 16 16 TYR H H 8.729 0.02 1
61 16 16 TYR C C 174.6 0.1 1
62 16 16 TYR CA C 57.66 0.1 1
63 16 16 TYR CB C 40.83 0.1 1
64 16 16 TYR N N 119.4 0.1 1
65 17 17 GLN H H 9.994 0.02 1
66 17 17 GLN C C 175.3 0.1 1
67 17 17 GLN CA C 57.01 0.1 1
68 17 17 GLN CB C 25.15 0.1 1
69 17 17 GLN N N 128.2 0.1 1
70 18 18 ASN H H 9.351 0.02 1
71 18 18 ASN C C 173.4 0.1 1
72 18 18 ASN CA C 54.77 0.1 1
73 18 18 ASN CB C 38.55 0.1 1
74 18 18 ASN N N 112.2 0.1 1
75 19 19 GLN H H 7.456 0.02 1
76 19 19 GLN C C 174.9 0.1 1
77 19 19 GLN CA C 53.69 0.1 1
78 19 19 GLN CB C 32.9 0.1 1
79 19 19 GLN N N 114.4 0.1 1
80 20 20 LEU H H 8.537 0.02 1
81 20 20 LEU CA C 53.21 0.1 1
82 20 20 LEU CB C 42.05 0.1 1
83 20 20 LEU N N 121.7 0.1 1
84 21 21 PRO C C 173.4 0.1 1
85 21 21 PRO CA C 61.91 0.1 1
86 21 21 PRO CB C 30.77 0.1 1
87 22 22 TRP H H 5.648 0.02 1
88 22 22 TRP CA C 54.48 0.1 1
89 22 22 TRP CB C 30.38 0.1 1
90 22 22 TRP N N 110.2 0.1 1
91 23 23 HIS H H 8.591 0.02 1
92 23 23 HIS C C 176.8 0.1 1
93 23 23 HIS CA C 55.59 0.1 1
94 23 23 HIS CB C 29.98 0.1 1
95 23 23 HIS N N 119.3 0.1 1
96 24 24 LEU H H 7.239 0.02 1
97 24 24 LEU CA C 54.8 0.1 1
98 24 24 LEU CB C 41.88 0.1 1
99 24 24 LEU N N 120.3 0.1 1
100 25 25 PRO C C 179.1 0.1 1
101 25 25 PRO CA C 65.85 0.1 1
102 25 25 PRO CB C 31.84 0.1 1
103 26 26 ASN H H 9.965 0.02 1
104 26 26 ASN CA C 55.46 0.1 1
105 26 26 ASN CB C 37.58 0.1 1
106 26 26 ASN N N 116.8 0.1 1
107 27 27 ASP C C 177.5 0.1 1
108 27 27 ASP CA C 57.34 0.1 1
109 27 27 ASP CB C 43.26 0.1 1
110 28 28 LEU H H 7.252 0.02 1
111 28 28 LEU C C 180.2 0.1 1
112 28 28 LEU CA C 58 0.1 1
113 28 28 LEU CB C 40.35 0.1 1
114 28 28 LEU N N 117.6 0.1 1
115 29 29 LYS H H 7.991 0.02 1
116 29 29 LYS C C 178.1 0.1 1
117 29 29 LYS CA C 59.69 0.1 1
118 29 29 LYS CB C 32.5 0.1 1
119 29 29 LYS N N 119.4 0.1 1
120 30 30 HIS H H 7.532 0.02 1
121 30 30 HIS CA C 59.57 0.1 1
122 30 30 HIS CB C 30.04 0.1 1
123 30 30 HIS N N 122.6 0.1 1
124 31 31 ILE H H 8.447 0.02 1
125 31 31 ILE C C 180.3 0.1 1
126 31 31 ILE CA C 65.54 0.1 1
127 31 31 ILE CB C 38.72 0.1 1
128 31 31 ILE N N 119.1 0.1 1
129 32 32 LYS H H 8.027 0.02 1
130 32 32 LYS C C 178.7 0.1 1
131 32 32 LYS CA C 60.14 0.1 1
132 32 32 LYS CB C 31.91 0.1 1
133 32 32 LYS N N 122.4 0.1 1
134 33 33 GLN H H 8.135 0.02 1
135 33 33 GLN C C 178.3 0.1 1
136 33 33 GLN CA C 58.77 0.1 1
137 33 33 GLN CB C 28.03 0.1 1
138 33 33 GLN N N 120.1 0.1 1
139 34 34 LEU H H 7.739 0.02 1
140 34 34 LEU C C 178.3 0.1 1
141 34 34 LEU CA C 56.94 0.1 1
142 34 34 LEU CB C 42.66 0.1 1
143 34 34 LEU N N 117.1 0.1 1
144 35 35 THR H H 7.18 0.02 1
145 35 35 THR CA C 62.84 0.1 1
146 35 35 THR CB C 70.84 0.1 1
147 35 35 THR N N 100.9 0.1 1
148 36 36 THR H H 7.236 0.02 1
149 36 36 THR C C 174.6 0.1 1
150 36 36 THR CA C 66.67 0.1 1
151 36 36 THR CB C 68.83 0.1 1
152 36 36 THR N N 120.8 0.1 1
153 37 37 GLY H H 9.066 0.02 1
154 37 37 GLY C C 172.7 0.1 1
155 37 37 GLY CA C 45.5 0.1 1
156 37 37 GLY N N 114.3 0.1 1
157 38 38 ASN H H 8.032 0.02 1
158 38 38 ASN C C 173 0.1 1
159 38 38 ASN CA C 52.29 0.1 1
160 38 38 ASN CB C 40.27 0.1 1
161 38 38 ASN N N 118.7 0.1 1
162 39 39 THR H H 7.938 0.02 1
163 39 39 THR C C 170.3 0.1 1
164 39 39 THR CA C 62.84 0.1 1
165 39 39 THR CB C 70.7 0.1 1
166 39 39 THR N N 116 0.1 1
167 40 40 LEU H H 9.411 0.02 1
168 40 40 LEU C C 173.2 0.1 1
169 40 40 LEU CA C 53.68 0.1 1
170 40 40 LEU CB C 46.44 0.1 1
171 40 40 LEU N N 130.3 0.1 1
172 41 41 VAL H H 9.328 0.02 1
173 41 41 VAL C C 172.1 0.1 1
174 41 41 VAL CA C 60.51 0.1 1
175 41 41 VAL CB C 32.98 0.1 1
176 41 41 VAL N N 126.2 0.1 1
177 42 42 MET H H 9.03 0.02 1
178 42 42 MET C C 174.2 0.1 1
179 42 42 MET CA C 52.98 0.1 1
180 42 42 MET CB C 38.94 0.1 1
181 42 42 MET N N 124.2 0.1 1
182 43 43 ALA H H 9.434 0.02 1
183 43 43 ALA C C 179.2 0.1 1
184 43 43 ALA CA C 51.7 0.1 1
185 43 43 ALA CB C 19 0.1 1
186 43 43 ALA N N 123.5 0.1 1
187 44 44 ARG H H 7.275 0.02 1
188 44 44 ARG C C 179.1 0.1 1
189 44 44 ARG CA C 62.71 0.1 1
190 44 44 ARG CB C 29.49 0.1 1
191 44 44 ARG N N 117.4 0.1 1
192 45 45 LYS H H 7.401 0.02 1
193 45 45 LYS C C 179.9 0.1 1
194 45 45 LYS CA C 61.43 0.1 1
195 45 45 LYS CB C 29.87 0.1 1
196 45 45 LYS N N 114.9 0.1 1
197 46 46 THR H H 8.256 0.02 1
198 46 46 THR CA C 69.01 0.1 1
199 46 46 THR CB C 69.97 0.1 1
200 46 46 THR N N 121.2 0.1 1
201 56 56 ASN C C 173.3 0.1 1
202 56 56 ASN CA C 54.59 0.1 1
203 56 56 ASN CB C 37.02 0.1 1
204 57 57 ARG H H 7.7 0.02 1
205 57 57 ARG C C 174.6 0.1 1
206 57 57 ARG CA C 54.76 0.1 1
207 57 57 ARG CB C 32.11 0.1 1
208 57 57 ARG N N 112.2 0.1 1
209 58 58 ARG H H 8.408 0.02 1
210 58 58 ARG C C 175.2 0.1 1
211 58 58 ARG CA C 56.3 0.1 1
212 58 58 ARG CB C 30.2 0.1 1
213 58 58 ARG N N 121.7 0.1 1
214 59 59 ASN H H 9.489 0.02 1
215 59 59 ASN C C 172.7 0.1 1
216 59 59 ASN CA C 53.31 0.1 1
217 59 59 ASN CB C 42.27 0.1 1
218 59 59 ASN N N 127.4 0.1 1
219 60 60 VAL H H 9.119 0.02 1
220 60 60 VAL C C 173.8 0.1 1
221 60 60 VAL CA C 60.08 0.1 1
222 60 60 VAL CB C 34.07 0.1 1
223 60 60 VAL N N 125 0.1 1
224 61 61 VAL H H 8.699 0.02 1
225 61 61 VAL C C 173.1 0.1 1
226 61 61 VAL CA C 59.47 0.1 1
227 61 61 VAL CB C 34.45 0.1 1
228 61 61 VAL N N 126.1 0.1 1
229 62 62 LEU H H 8.028 0.02 1
230 62 62 LEU C C 173.5 0.1 1
231 62 62 LEU CA C 52.9 0.1 1
232 62 62 LEU CB C 44.4 0.1 1
233 62 62 LEU N N 128.5 0.1 1
234 63 63 THR H H 8.255 0.02 1
235 63 63 THR C C 172.3 0.1 1
236 63 63 THR CA C 60.73 0.1 1
237 63 63 THR CB C 69.42 0.1 1
238 63 63 THR N N 121.6 0.1 1
239 64 64 ASN H H 10.13 0.02 1
240 64 64 ASN C C 176.8 0.1 1
241 64 64 ASN CA C 54.4 0.1 1
242 64 64 ASN CB C 39.72 0.1 1
243 64 64 ASN N N 125.6 0.1 1
244 65 65 GLN H H 9.334 0.02 1
245 65 65 GLN C C 176.4 0.1 1
246 65 65 GLN CA C 57 0.1 1
247 65 65 GLN CB C 29.91 0.1 1
248 65 65 GLN N N 122.5 0.1 1
249 66 66 ALA H H 8.765 0.02 1
250 66 66 ALA CA C 54.2 0.1 1
251 66 66 ALA CB C 19.3 0.1 1
252 66 66 ALA N N 129.1 0.1 1
253 67 67 SER C C 174.1 0.1 1
254 67 67 SER CA C 57.36 0.1 1
255 67 67 SER CB C 63.51 0.1 1
256 68 68 PHE H H 7.45 0.02 1
257 68 68 PHE C C 174.2 0.1 1
258 68 68 PHE CA C 59.64 0.1 1
259 68 68 PHE CB C 40.22 0.1 1
260 68 68 PHE N N 124.2 0.1 1
261 69 69 HIS H H 7.65 0.02 1
262 69 69 HIS CA C 55.95 0.1 1
263 69 69 HIS CB C 32.62 0.1 1
264 69 69 HIS N N 125 0.1 1
265 70 70 HIS CA C 56.69 0.1 1
266 71 71 GLU H H 8.518 0.02 1
267 71 71 GLU CA C 58.28 0.1 1
268 71 71 GLU CB C 29.4 0.1 1
269 71 71 GLU N N 127 0.1 1
270 72 72 GLY C C 173.9 0.1 1
271 72 72 GLY CA C 45.67 0.1 1
272 73 73 VAL H H 7.785 0.02 1
273 73 73 VAL C C 174.9 0.1 1
274 73 73 VAL CA C 60.12 0.1 1
275 73 73 VAL CB C 33.96 0.1 1
276 73 73 VAL N N 116.9 0.1 1
277 74 74 ASP H H 8.716 0.02 1
278 74 74 ASP C C 174.2 0.1 1
279 74 74 ASP CA C 53.45 0.1 1
280 74 74 ASP CB C 42.6 0.1 1
281 74 74 ASP N N 126 0.1 1
282 75 75 VAL H H 8.638 0.02 1
283 75 75 VAL C C 176.7 0.1 1
284 75 75 VAL CA C 61.73 0.1 1
285 75 75 VAL CB C 34.1 0.1 1
286 75 75 VAL N N 122.3 0.1 1
287 76 76 ILE H H 8.965 0.02 1
288 76 76 ILE C C 174.4 0.1 1
289 76 76 ILE CA C 59.65 0.1 1
290 76 76 ILE CB C 41.52 0.1 1
291 76 76 ILE N N 121.3 0.1 1
292 77 77 ASN H H 8.789 0.02 1
293 77 77 ASN C C 173.6 0.1 1
294 77 77 ASN CA C 52.25 0.1 1
295 77 77 ASN CB C 42.36 0.1 1
296 77 77 ASN N N 116.1 0.1 1
297 78 78 SER H H 7.339 0.02 1
298 78 78 SER C C 174.2 0.1 1
299 78 78 SER CA C 56.71 0.1 1
300 78 78 SER CB C 65.92 0.1 1
301 78 78 SER N N 110.9 0.1 1
302 79 79 LEU H H 9.004 0.02 1
303 79 79 LEU C C 180.5 0.1 1
304 79 79 LEU CA C 57.34 0.1 1
305 79 79 LEU CB C 41.89 0.1 1
306 79 79 LEU N N 123 0.1 1
307 80 80 ASP H H 8.453 0.02 1
308 80 80 ASP C C 178.5 0.1 1
309 80 80 ASP CA C 57.12 0.1 1
310 80 80 ASP CB C 40.15 0.1 1
311 80 80 ASP N N 118 0.1 1
312 81 81 GLU H H 7.388 0.02 1
313 81 81 GLU C C 179.1 0.1 1
314 81 81 GLU CA C 58.78 0.1 1
315 81 81 GLU CB C 30.18 0.1 1
316 81 81 GLU N N 116.4 0.1 1
317 82 82 ILE H H 7.733 0.02 1
318 82 82 ILE C C 177.8 0.1 1
319 82 82 ILE CA C 65.22 0.1 1
320 82 82 ILE CB C 37.43 0.1 1
321 82 82 ILE N N 119.5 0.1 1
322 83 83 LYS H H 7.356 0.02 1
323 83 83 LYS C C 176.5 0.1 1
324 83 83 LYS CA C 58.14 0.1 1
325 83 83 LYS CB C 31.89 0.1 1
326 83 83 LYS N N 115.5 0.1 1
327 84 84 GLU H H 7.026 0.02 1
328 84 84 GLU CA C 55.5 0.1 1
329 84 84 GLU CB C 29.89 0.1 1
330 84 84 GLU N N 114.7 0.1 1
331 86 86 SER C C 173.7 0.1 1
332 86 86 SER CA C 57.91 0.1 1
333 86 86 SER CB C 65.25 0.1 1
334 87 87 GLY H H 8.583 0.02 1
335 87 87 GLY CA C 45.07 0.1 1
336 87 87 GLY N N 108.3 0.1 1
337 88 88 HIS C C 174.3 0.1 1
338 88 88 HIS CA C 54.92 0.1 1
339 88 88 HIS CB C 30.77 0.1 1
340 89 89 VAL H H 8.803 0.02 1
341 89 89 VAL C C 173.2 0.1 1
342 89 89 VAL CA C 62.07 0.1 1
343 89 89 VAL CB C 33.47 0.1 1
344 89 89 VAL N N 130.3 0.1 1
345 90 90 PHE H H 9.301 0.02 1
346 90 90 PHE C C 174.3 0.1 1
347 90 90 PHE CA C 56.34 0.1 1
348 90 90 PHE CB C 40.95 0.1 1
349 90 90 PHE N N 125.3 0.1 1
350 91 91 ILE H H 9.792 0.02 1
351 91 91 ILE C C 173.9 0.1 1
352 91 91 ILE CA C 58.83 0.1 1
353 91 91 ILE CB C 36.56 0.1 1
354 91 91 ILE N N 123.7 0.1 1
355 92 92 PHE H H 9.441 0.02 1
356 92 92 PHE CA C 53.42 0.1 1
357 92 92 PHE N N 132.8 0.1 1
358 93 93 GLY CA C 43.41 0.1 1
359 94 94 GLY H H 6.688 0.02 1
360 94 94 GLY C C 175.2 0.1 1
361 94 94 GLY CA C 46.54 0.1 1
362 94 94 GLY N N 108.2 0.1 1
363 95 95 GLN H H 7.664 0.02 1
364 95 95 GLN C C 178.3 0.1 1
365 95 95 GLN CA C 61.48 0.1 1
366 95 95 GLN CB C 27.64 0.1 1
367 95 95 GLN N N 122.5 0.1 1
368 96 96 THR H H 8.579 0.02 1
369 96 96 THR C C 177.8 0.1 1
370 96 96 THR CA C 66.21 0.1 1
371 96 96 THR CB C 69.11 0.1 1
372 96 96 THR N N 108.5 0.1 1
373 97 97 LEU H H 6.67 0.02 1
374 97 97 LEU C C 178.7 0.1 1
375 97 97 LEU CA C 56.41 0.1 1
376 97 97 LEU CB C 42.39 0.1 1
377 97 97 LEU N N 125.7 0.1 1
378 98 98 TYR H H 8.623 0.02 1
379 98 98 TYR C C 178.7 0.1 1
380 98 98 TYR CA C 60.36 0.1 1
381 98 98 TYR CB C 38.37 0.1 1
382 98 98 TYR N N 118.6 0.1 1
383 99 99 GLU H H 8.77 0.02 1
384 99 99 GLU C C 178.7 0.1 1
385 99 99 GLU CA C 59.91 0.1 1
386 99 99 GLU CB C 29.56 0.1 1
387 99 99 GLU N N 114.9 0.1 1
388 100 100 ALA H H 7.223 0.02 1
389 100 100 ALA C C 179.2 0.1 1
390 100 100 ALA CA C 54.01 0.1 1
391 100 100 ALA CB C 20.38 0.1 1
392 100 100 ALA N N 117.8 0.1 1
393 101 101 MET H H 7.768 0.02 1
394 101 101 MET C C 179.3 0.1 1
395 101 101 MET CA C 53.7 0.1 1
396 101 101 MET CB C 32.79 0.1 1
397 101 101 MET N N 110.7 0.1 1
398 102 102 ILE H H 8.256 0.02 1
399 102 102 ILE C C 172.5 0.1 1
400 102 102 ILE CA C 65.71 0.1 1
401 102 102 ILE CB C 37.79 0.1 1
402 102 102 ILE N N 124.3 0.1 1
403 103 103 ASP H H 8.334 0.02 1
404 103 103 ASP C C 176.1 0.1 1
405 103 103 ASP CA C 55.58 0.1 1
406 103 103 ASP CB C 40.66 0.1 1
407 103 103 ASP N N 117.1 0.1 1
408 104 104 GLN H H 8.229 0.02 1
409 104 104 GLN C C 177 0.1 1
410 104 104 GLN CA C 55.78 0.1 1
411 104 104 GLN CB C 31.92 0.1 1
412 104 104 GLN N N 115.5 0.1 1
413 105 105 VAL H H 7.252 0.02 1
414 105 105 VAL C C 175.3 0.1 1
415 105 105 VAL CA C 62.43 0.1 1
416 105 105 VAL CB C 31.72 0.1 1
417 105 105 VAL N N 109.6 0.1 1
418 106 106 ASP H H 9.539 0.02 1
419 106 106 ASP C C 176.1 0.1 1
420 106 106 ASP CA C 57.61 0.1 1
421 106 106 ASP CB C 42.69 0.1 1
422 106 106 ASP N N 120.4 0.1 1
423 107 107 ASP H H 8.331 0.02 1
424 107 107 ASP C C 173.6 0.1 1
425 107 107 ASP CA C 53 0.1 1
426 107 107 ASP CB C 41.5 0.1 1
427 107 107 ASP N N 115.5 0.1 1
428 108 108 MET H H 9.009 0.02 1
429 108 108 MET C C 171.8 0.1 1
430 108 108 MET CA C 55.17 0.1 1
431 108 108 MET CB C 39.8 0.1 1
432 108 108 MET N N 113.1 0.1 1
433 109 109 TYR H H 9.701 0.02 1
434 109 109 TYR C C 176.2 0.1 1
435 109 109 TYR CA C 58.17 0.1 1
436 109 109 TYR CB C 38.06 0.1 1
437 109 109 TYR N N 125.6 0.1 1
438 110 110 ILE H H 8.506 0.02 1
439 110 110 ILE C C 175.3 0.1 1
440 110 110 ILE CA C 59.81 0.1 1
441 110 110 ILE CB C 41.7 0.1 1
442 110 110 ILE N N 124.8 0.1 1
443 111 111 THR H H 9.353 0.02 1
444 111 111 THR C C 173.2 0.1 1
445 111 111 THR CA C 60.59 0.1 1
446 111 111 THR CB C 68.02 0.1 1
447 111 111 THR N N 127.8 0.1 1
448 112 112 VAL H H 9.023 0.02 1
449 112 112 VAL C C 176.3 0.1 1
450 112 112 VAL CA C 61.72 0.1 1
451 112 112 VAL CB C 31.99 0.1 1
452 112 112 VAL N N 126.7 0.1 1
453 113 113 ILE H H 8.742 0.02 1
454 113 113 ILE C C 175.4 0.1 1
455 113 113 ILE CA C 59.63 0.1 1
456 113 113 ILE CB C 37.8 0.1 1
457 113 113 ILE N N 131.9 0.1 1
458 114 114 ASP H H 8.298 0.02 1
459 114 114 ASP C C 174.2 0.1 1
460 114 114 ASP CA C 53.34 0.1 1
461 114 114 ASP CB C 40.03 0.1 1
462 114 114 ASP N N 127.3 0.1 1
463 115 115 GLY H H 7.94 0.02 1
464 115 115 GLY C C 170.5 0.1 1
465 115 115 GLY CA C 44.56 0.1 1
466 115 115 GLY N N 108.9 0.1 1
467 116 116 LYS H H 7.883 0.02 1
468 116 116 LYS C C 174.8 0.1 1
469 116 116 LYS CA C 55.73 0.1 1
470 116 116 LYS CB C 34.38 0.1 1
471 116 116 LYS N N 119 0.1 1
472 117 117 PHE H H 9.516 0.02 1
473 117 117 PHE C C 175 0.1 1
474 117 117 PHE CA C 56.72 0.1 1
475 117 117 PHE CB C 41.42 0.1 1
476 117 117 PHE N N 125 0.1 1
477 118 118 GLN H H 8.408 0.02 1
478 118 118 GLN C C 175.1 0.1 1
479 118 118 GLN CA C 56.36 0.1 1
480 118 118 GLN CB C 28.02 0.1 1
481 118 118 GLN N N 120.9 0.1 1
482 119 119 GLY H H 8.222 0.02 1
483 119 119 GLY C C 172.7 0.1 1
484 119 119 GLY CA C 45.88 0.1 1
485 119 119 GLY N N 107.7 0.1 1
486 120 120 ASP H H 9.296 0.02 1
487 120 120 ASP C C 175.4 0.1 1
488 120 120 ASP CA C 53.26 0.1 1
489 120 120 ASP CB C 42.7 0.1 1
490 120 120 ASP N N 116.4 0.1 1
491 121 121 THR H H 7.328 0.02 1
492 121 121 THR C C 174.4 0.1 1
493 121 121 THR CA C 61.05 0.1 1
494 121 121 THR CB C 73.31 0.1 1
495 121 121 THR N N 113.1 0.1 1
496 122 122 PHE H H 8.706 0.02 1
497 122 122 PHE C C 174.2 0.1 1
498 122 122 PHE CA C 57.53 0.1 1
499 122 122 PHE CB C 43.9 0.1 1
500 122 122 PHE N N 122.6 0.1 1
501 123 123 PHE H H 9.512 0.02 1
502 123 123 PHE CA C 55.35 0.1 1
503 123 123 PHE CB C 40.66 0.1 1
504 123 123 PHE N N 125 0.1 1
505 125 125 PRO C C 175.9 0.1 1
506 125 125 PRO CA C 62.88 0.1 1
507 125 125 PRO CB C 31.87 0.1 1
508 126 126 TYR H H 7.154 0.02 1
509 126 126 TYR C C 174.1 0.1 1
510 126 126 TYR CA C 55.46 0.1 1
511 126 126 TYR CB C 39.68 0.1 1
512 126 126 TYR N N 114.8 0.1 1
513 127 127 THR H H 9.164 0.02 1
514 127 127 THR C C 177.4 0.1 1
515 127 127 THR CA C 59.02 0.1 1
516 127 127 THR CB C 71.69 0.1 1
517 127 127 THR N N 112.5 0.1 1
518 128 128 PHE H H 8.82 0.02 1
519 128 128 PHE C C 176.6 0.1 1
520 128 128 PHE CA C 59.19 0.1 1
521 128 128 PHE CB C 37.33 0.1 1
522 128 128 PHE N N 120.3 0.1 1
523 129 129 GLU H H 8.197 0.02 1
524 129 129 GLU C C 177.6 0.1 1
525 129 129 GLU CA C 59.03 0.1 1
526 129 129 GLU CB C 29.37 0.1 1
527 129 129 GLU N N 118 0.1 1
528 130 130 ASP H H 7.287 0.02 1
529 130 130 ASP C C 175.6 0.1 1
530 130 130 ASP CA C 55.14 0.1 1
531 130 130 ASP CB C 42.54 0.1 1
532 130 130 ASP N N 115.6 0.1 1
533 131 131 TRP H H 7.534 0.02 1
534 131 131 TRP C C 173.8 0.1 1
535 131 131 TRP CA C 55.94 0.1 1
536 131 131 TRP CB C 33.43 0.1 1
537 131 131 TRP N N 119.8 0.1 1
538 132 132 GLU H H 9.463 0.02 1
539 132 132 GLU C C 175.9 0.1 1
540 132 132 GLU CA C 54.15 0.1 1
541 132 132 GLU CB C 32.97 0.1 1
542 132 132 GLU N N 120.3 0.1 1
543 133 133 VAL H H 8.962 0.02 1
544 133 133 VAL C C 175.3 0.1 1
545 133 133 VAL CA C 63.36 0.1 1
546 133 133 VAL CB C 31.24 0.1 1
547 133 133 VAL N N 124.7 0.1 1
548 134 134 GLU H H 9.207 0.02 1
549 134 134 GLU C C 176.3 0.1 1
550 134 134 GLU CA C 58.24 0.1 1
551 134 134 GLU CB C 30.61 0.1 1
552 134 134 GLU N N 133.4 0.1 1
553 135 135 SER H H 7.695 0.02 1
554 135 135 SER C C 174.6 0.1 1
555 135 135 SER CA C 57.75 0.1 1
556 135 135 SER CB C 65.28 0.1 1
557 135 135 SER N N 108.6 0.1 1
558 136 136 SER H H 8.334 0.02 1
559 136 136 SER C C 174.5 0.1 1
560 136 136 SER CA C 57 0.1 1
561 136 136 SER CB C 64.06 0.1 1
562 136 136 SER N N 117 0.1 1
563 137 137 VAL H H 8.808 0.02 1
564 137 137 VAL C C 173.3 0.1 1
565 137 137 VAL CA C 61.32 0.1 1
566 137 137 VAL CB C 36.04 0.1 1
567 137 137 VAL N N 127.3 0.1 1
568 138 138 GLU H H 8.807 0.02 1
569 138 138 GLU C C 177.2 0.1 1
570 138 138 GLU CA C 56.7 0.1 1
571 138 138 GLU CB C 29.93 0.1 1
572 138 138 GLU N N 127.3 0.1 1
573 139 139 GLY H H 8.59 0.02 1
574 139 139 GLY C C 173.5 0.1 1
575 139 139 GLY CA C 44.68 0.1 1
576 139 139 GLY N N 113.8 0.1 1
577 140 140 GLN H H 8.504 0.02 1
578 140 140 GLN C C 174.7 0.1 1
579 140 140 GLN CA C 55.77 0.1 1
580 140 140 GLN CB C 29.91 0.1 1
581 140 140 GLN N N 123.9 0.1 1
582 141 141 LEU H H 8.294 0.02 1
583 141 141 LEU C C 177.3 0.1 1
584 141 141 LEU CA C 53.94 0.1 1
585 141 141 LEU CB C 41.93 0.1 1
586 141 141 LEU N N 123.4 0.1 1
587 142 142 ASP H H 8.803 0.02 1
588 142 142 ASP CA C 53.69 0.1 1
589 142 142 ASP CB C 40.45 0.1 1
590 142 142 ASP N N 121 0.1 1
591 143 143 GLU C C 177.3 0.1 1
592 143 143 GLU CA C 59.49 0.1 1
593 143 143 GLU CB C 29.19 0.1 1
594 144 144 LYS H H 7.949 0.02 1
595 144 144 LYS C C 175.6 0.1 1
596 144 144 LYS CA C 55.75 0.1 1
597 144 144 LYS CB C 34.15 0.1 1
598 144 144 LYS N N 114.8 0.1 1
599 145 145 ASN H H 7.967 0.02 1
600 145 145 ASN C C 174.7 0.1 1
601 145 145 ASN CA C 52.54 0.1 1
602 145 145 ASN CB C 41 0.1 1
603 145 145 ASN N N 121.3 0.1 1
604 146 146 THR H H 8.56 0.02 1
605 146 146 THR C C 174.1 0.1 1
606 146 146 THR CA C 62.34 0.1 1
607 146 146 THR CB C 69.51 0.1 1
608 146 146 THR N N 108.3 0.1 1
609 147 147 ILE H H 6.817 0.02 1
610 147 147 ILE CA C 57.51 0.1 1
611 147 147 ILE CB C 41.57 0.1 1
612 147 147 ILE N N 122 0.1 1
613 148 148 PRO C C 173.7 0.1 1
614 148 148 PRO CA C 63.52 0.1 1
615 148 148 PRO CB C 31.58 0.1 1
616 149 149 HIS H H 8.085 0.02 1
617 149 149 HIS C C 172.3 0.1 1
618 149 149 HIS CA C 54.49 0.1 1
619 149 149 HIS CB C 30.4 0.1 1
620 149 149 HIS N N 117.7 0.1 1
621 150 150 THR H H 8.121 0.02 1
622 150 150 THR C C 172.2 0.1 1
623 150 150 THR CA C 61.52 0.1 1
624 150 150 THR CB C 72.35 0.1 1
625 150 150 THR N N 116.6 0.1 1
626 151 151 PHE H H 9.283 0.02 1
627 151 151 PHE C C 175.7 0.1 1
628 151 151 PHE CA C 57.42 0.1 1
629 151 151 PHE CB C 38.73 0.1 1
630 151 151 PHE N N 124.5 0.1 1
631 152 152 LEU H H 10.04 0.02 1
632 152 152 LEU C C 177.2 0.1 1
633 152 152 LEU CA C 54.03 0.1 1
634 152 152 LEU CB C 45.97 0.1 1
635 152 152 LEU N N 127.3 0.1 1
636 153 153 HIS H H 8.742 0.02 1
637 153 153 HIS C C 173.4 0.1 1
638 153 153 HIS CA C 53.52 0.1 1
639 153 153 HIS CB C 30.86 0.1 1
640 153 153 HIS N N 122.4 0.1 1
641 154 154 LEU H H 9.463 0.02 1
642 154 154 LEU C C 175.3 0.1 1
643 154 154 LEU CA C 53.47 0.1 1
644 154 154 LEU CB C 44.62 0.1 1
645 154 154 LEU N N 129.1 0.1 1
646 155 155 VAL H H 9.27 0.02 1
647 155 155 VAL CA C 59.88 0.1 1
648 155 155 VAL CB C 34.84 0.1 1
649 155 155 VAL N N 117 0.1 1
650 156 156 ARG H H 8.172 0.02 1
651 156 156 ARG C C 176.9 0.1 1
652 156 156 ARG CA C 57.86 0.1 1
653 156 156 ARG CB C 29.48 0.1 1
654 156 156 ARG N N 126 0.1 1
655 157 157 ARG H H 7.906 0.02 1
656 157 157 ARG C C 175 0.1 1
657 157 157 ARG CA C 57.1 0.1 1
658 157 157 ARG CB C 30.38 0.1 1
659 157 157 ARG N N 125 0.1 1
660 158 158 LYS H H 8.49 0.02 1
661 158 158 LYS CA C 56.2 0.1 1
662 158 158 LYS CB C 33.14 0.1 1
663 158 158 LYS N N 124.3 0.1 1
664 159 159 GLY C C 171.6 0.1 1
665 159 159 GLY CA C 45.32 0.1 1
666 160 160 LYS H H 7.879 0.02 1
667 160 160 LYS CA C 57.5 0.1 1
668 160 160 LYS CB C 33.43 0.1 1
669 160 160 LYS N N 125.7 0.1 1
stop_
save_