data_7087
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
1H, 13C and 15N Assignments of the Dengue-4 Envelope Protein Domain III
;
_BMRB_accession_number 7087
_BMRB_flat_file_name bmr7087.str
_Entry_type original
_Submission_date 2006-04-24
_Accession_date 2006-04-25
_Entry_origination author
_NMR_STAR_version 2.1.1
_Experimental_method NMR
_Details 'Chemical Shifts of the Dengue-4 Envelope Protein Domain III'
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Volk David E. .
2 Lee Yi-Chien . .
3 Li Xin . .
4 Beasley David W.C. .
5 Barrett Alan D.T. .
6 Gorenstein David G. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 531
"13C chemical shifts" 379
"15N chemical shifts" 86
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2007-02-09 update BMRB 'complete entry citation'
2006-10-02 original author 'original release'
stop_
save_
#############################
# Citation for this entry #
#############################
save_citation_1
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'NMR Assignment of the Dengue-4 Virus Envelope Protein Domain III'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 17131034
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Volk David E. .
2 Lee Yi-Chien . .
3 Li Xin . .
4 Barrett Alan D.T. .
5 Gorenstein David G. .
stop_
_Journal_abbreviation 'J. Biomol. NMR'
_Journal_volume 36
_Journal_issue 'Suppl. 5'
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 62
_Page_last 62
_Year 2006
_Details .
loop_
_Keyword
'Dengue-4 virus'
'Envelope Protein'
Flavivirus
stop_
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name D4ED3
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'D4ED3 Monomer' $D4ED3_Monomer
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state ?
_System_paramagnetic no
_System_thiol_state 'all disulfide bound'
loop_
_Magnetic_equivalence_ID
_Magnetically_equivalent_system_component
1 'D4ED3 Monomer'
stop_
_Database_query_date .
_Details
;
Dengue-4 Envelope Protein Domain III.
Residues 288-400
;
save_
########################
# Monomeric polymers #
########################
save_D4ED3_Monomer
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common D4ED3
_Molecular_mass .
_Mol_thiol_state 'all disulfide bound'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 112
_Mol_residue_sequence
;
MEKLRIKGMSYTMCSGKFSI
DKEMAETQHGTTVVKVKYEG
AGAPCKVPIEIRDVNKEKVV
GRIISSTPLAENTNSVTNIE
LEPPFGDSYIVIGVGNSALT
LHWFRKGSSIGK
;
loop_
_Residue_seq_code
_Residue_label
1 MET 2 GLU 3 LYS 4 LEU 5 ARG
6 ILE 7 LYS 8 GLY 9 MET 10 SER
11 TYR 12 THR 13 MET 14 CYS 15 SER
16 GLY 17 LYS 18 PHE 19 SER 20 ILE
21 ASP 22 LYS 23 GLU 24 MET 25 ALA
26 GLU 27 THR 28 GLN 29 HIS 30 GLY
31 THR 32 THR 33 VAL 34 VAL 35 LYS
36 VAL 37 LYS 38 TYR 39 GLU 40 GLY
41 ALA 42 GLY 43 ALA 44 PRO 45 CYS
46 LYS 47 VAL 48 PRO 49 ILE 50 GLU
51 ILE 52 ARG 53 ASP 54 VAL 55 ASN
56 LYS 57 GLU 58 LYS 59 VAL 60 VAL
61 GLY 62 ARG 63 ILE 64 ILE 65 SER
66 SER 67 THR 68 PRO 69 LEU 70 ALA
71 GLU 72 ASN 73 THR 74 ASN 75 SER
76 VAL 77 THR 78 ASN 79 ILE 80 GLU
81 LEU 82 GLU 83 PRO 84 PRO 85 PHE
86 GLY 87 ASP 88 SER 89 TYR 90 ILE
91 VAL 92 ILE 93 GLY 94 VAL 95 GLY
96 ASN 97 SER 98 ALA 99 LEU 100 THR
101 LEU 102 HIS 103 TRP 104 PHE 105 ARG
106 LYS 107 GLY 108 SER 109 SER 110 ILE
111 GLY 112 LYS
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-01-28
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 2H0P "Nmr Structure Of The Dengue-4 Virus Envelope Protein Domain Iii" 100.00 112 100.00 100.00 3.12e-75
PDB 3UAJ "Crystal Structure Of The Envelope Glycoprotein Ectodomain From Dengue Virus Serotype 4 In Complex With The Fab Fragment Of The " 95.54 433 100.00 100.00 1.49e-67
PDB 3UYP "Crystal Structure Of The Dengue Virus Serotype 4 Envelope Protein Domain Iii In Complex With The Variable Domains Of Mab 4e11" 93.75 114 98.10 99.05 9.03e-69
PDB 3WE1 "Crystal Structure Of Dengue 4 Envelope Protein Domain Iii (ed3)" 93.75 107 100.00 100.00 6.45e-70
PDB 4AM0 "Structure Of Dengue Virus Strain 4 Diii In Complex With Fab 2h12" 90.18 101 97.03 98.02 6.76e-65
PDB 4CBF "Near-atomic Resolution Cryo-em Structure Of Dengue Serotype 4 Virus" 100.00 495 98.21 98.21 3.59e-69
DBJ BAC77234 "envelope protein [Dengue virus 4]" 100.00 495 97.32 99.11 3.63e-69
DBJ BAC77235 "envelope protein [Dengue virus 4]" 100.00 495 97.32 97.32 1.97e-68
DBJ BAC77236 "envelope protein [Dengue virus 4]" 100.00 495 98.21 99.11 1.98e-69
DBJ BAC77238 "envelope protein [Dengue virus type 4]" 100.00 495 97.32 98.21 3.12e-68
DBJ BAC77239 "envelope protein [Dengue virus 4]" 100.00 495 97.32 98.21 3.12e-68
EMBL CAD21677 "envelope protein [Dengue virus 4]" 100.00 495 97.32 98.21 3.34e-69
EMBL CAD21678 "envelope protein [Dengue virus 4]" 100.00 495 98.21 99.11 2.11e-69
EMBL CAD21679 "envelope protein [Dengue virus 4]" 100.00 495 98.21 99.11 1.88e-69
EMBL CAD21680 "envelope protein [Dengue virus 4]" 100.00 495 98.21 99.11 1.78e-69
EMBL CAD21681 "envelope protein [Dengue virus 4]" 100.00 495 98.21 99.11 2.11e-69
GB AAA42964 "polyprotein precursor [Dengue virus 4]" 100.00 3387 100.00 100.00 6.11e-67
GB AAB70676 "polyprotein [Dengue virus 4]" 100.00 545 100.00 100.00 3.59e-70
GB AAB70677 "polyprotein [Dengue virus 4]" 100.00 545 100.00 100.00 3.59e-70
GB AAB70678 "polyprotein, partial [Dengue virus 4]" 100.00 545 100.00 100.00 3.37e-70
GB AAB70679 "polyprotein, partial [Dengue virus 4]" 100.00 545 99.11 100.00 1.57e-69
PIR GNWVDF "genome polyprotein - dengue virus type 4" 100.00 3386 97.32 97.32 1.68e-62
REF NP_073286 "polyprotein precursor [Dengue virus 4]" 100.00 3387 100.00 100.00 6.11e-67
REF NP_740317 "envelope (E) protein [Dengue virus 4]" 100.00 495 100.00 100.00 1.21e-70
SP P09866 "RecName: Full=Genome polyprotein; Contains: RecName: Full=Capsid protein C; AltName: Full=Core protein; Contains: RecName: Full" 100.00 3387 100.00 100.00 6.11e-67
SP Q2YHF0 "RecName: Full=Genome polyprotein; Contains: RecName: Full=Capsid protein C; AltName: Full=Core protein; Contains: RecName: Full" 100.00 3387 97.32 98.21 3.08e-65
SP Q58HT7 "RecName: Full=Genome polyprotein; Contains: RecName: Full=Capsid protein C; AltName: Full=Core protein; Contains: RecName: Full" 100.00 3387 97.32 98.21 7.63e-65
SP Q5UCB8 "RecName: Full=Genome polyprotein; Contains: RecName: Full=Capsid protein C; AltName: Full=Core protein; Contains: RecName: Full" 100.00 3387 99.11 100.00 1.10e-66
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
$D4ED3_Monomer 'Dengue-4 virus strain 703-4' 12637 Viruses . Flaviviridae Dengue-4 703-4
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
$D4ED3_Monomer 'recombinant technology' 'E. coli' . . . .
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type solution
_Details '0.6 mM D4ED3'
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$D4ED3_Monomer 0.6 mM '[U-13C; U-15N]'
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_800
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model Inova
_Field_strength 800
_Details .
save_
save_700
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model Inova
_Field_strength 700
_Details .
save_
save_600
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model UnityPlus
_Field_strength 600
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_HNCA_1
_Saveframe_category NMR_applied_experiment
_Experiment_name HNCA
_Sample_label $sample_1
save_
save_HNCO_2
_Saveframe_category NMR_applied_experiment
_Experiment_name HNCO
_Sample_label $sample_1
save_
save_HNHA_3
_Saveframe_category NMR_applied_experiment
_Experiment_name HNHA
_Sample_label $sample_1
save_
save_HNCACB_4
_Saveframe_category NMR_applied_experiment
_Experiment_name HNCACB
_Sample_label $sample_1
save_
save_CBCACONH_5
_Saveframe_category NMR_applied_experiment
_Experiment_name CBCACONH
_Sample_label $sample_1
save_
save_HCCONH_6
_Saveframe_category NMR_applied_experiment
_Experiment_name HCCONH
_Sample_label $sample_1
save_
save_CCONH_7
_Saveframe_category NMR_applied_experiment
_Experiment_name CCONH
_Sample_label $sample_1
save_
save_HCCH-TOCSY_8
_Saveframe_category NMR_applied_experiment
_Experiment_name HCCH-TOCSY
_Sample_label $sample_1
save_
save_HCCH-TOCSY_centered_on_aromatic_C13_9
_Saveframe_category NMR_applied_experiment
_Experiment_name 'HCCH-TOCSY centered on aromatic C13'
_Sample_label $sample_1
save_
save_HBCBCGCDHD_10
_Saveframe_category NMR_applied_experiment
_Experiment_name HBCBCGCDHD
_Sample_label $sample_1
save_
save_HBCBCGCDHDHE_11
_Saveframe_category NMR_applied_experiment
_Experiment_name HBCBCGCDHDHE
_Sample_label $sample_1
save_
save_NOESY-HSQC_(N15)_12
_Saveframe_category NMR_applied_experiment
_Experiment_name 'NOESY-HSQC (N15)'
_Sample_label $sample_1
save_
save_TOCSY-HSQC_(N15)_13
_Saveframe_category NMR_applied_experiment
_Experiment_name 'TOCSY-HSQC (N15)'
_Sample_label $sample_1
save_
save_1H,C13-HSQC_14
_Saveframe_category NMR_applied_experiment
_Experiment_name 1H,C13-HSQC
_Sample_label $sample_1
save_
save_1H,N15-HSQC_15
_Saveframe_category NMR_applied_experiment
_Experiment_name 1H,N15-HSQC
_Sample_label $sample_1
save_
save_HCACOCANH_16
_Saveframe_category NMR_applied_experiment
_Experiment_name HCACOCANH
_Sample_label $sample_1
save_
#######################
# Sample conditions #
#######################
save_conditions_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH 7.5 0.1 pH
temperature 298 1 K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_referencing
_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 0.0 . indirect . . . 0.251449530
DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0
DSS N 15 'methyl protons' ppm 0.0 . 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_chem_shift_list_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
1H,N15-HSQC
stop_
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $conditions_1
_Chem_shift_reference_set_label $chemical_shift_referencing
_Mol_system_component_name 'D4ED3 Monomer'
_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 6 6 ILE H H 8.04 0.01 1
2 6 6 ILE HA H 4.12 0.01 1
3 6 6 ILE HB H 1.83 0.01 1
4 6 6 ILE HG12 H 1.42 0.01 1
5 6 6 ILE HG13 H 1.42 0.01 1
6 6 6 ILE HG2 H 1.15 0.01 4
7 6 6 ILE HD1 H 0.87 0.01 4
8 7 7 LYS H H 7.86 0.05 1
9 7 7 LYS N N 129.7 0.5 1
10 11 11 TYR HA H 4.82 0.01 1
11 11 11 TYR HB2 H 2.53 0.01 1
12 11 11 TYR HB3 H 3.03 0.01 1
13 11 11 TYR HD1 H 6.96 0.01 1
14 11 11 TYR HD2 H 6.96 0.01 1
15 11 11 TYR HE1 H 6.70 0.01 1
16 11 11 TYR HE2 H 6.70 0.01 1
17 11 11 TYR C C 175.9 . 1
18 11 11 TYR CA C 56.8 0.2 1
19 11 11 TYR CB C 40.7 0.2 1
20 11 11 TYR CD1 C 133.2 0.2 1
21 11 11 TYR CD2 C 133.2 0.2 1
22 11 11 TYR CE1 C 118.5 0.2 1
23 11 11 TYR CE2 C 118.5 0.2 1
24 12 12 THR H H 8.89 0.01 1
25 12 12 THR HA H 4.53 0.01 1
26 12 12 THR HB H 4.34 0.01 1
27 12 12 THR HG2 H 1.26 0.01 1
28 12 12 THR C C 174.9 0.2 1
29 12 12 THR CA C 60.2 0.2 1
30 12 12 THR CB C 70.7 0.2 1
31 12 12 THR CG2 C 21.7 0.2 1
32 12 12 THR N N 114.5 0.1 1
33 13 13 MET H H 8.52 0.01 1
34 13 13 MET HA H 4.68 0.01 1
35 13 13 MET HB2 H 2.07 0.01 1
36 13 13 MET HB3 H 1.84 0.01 1
37 13 13 MET HG2 H 2.74 0.01 1
38 13 13 MET HG3 H 2.60 0.01 1
39 13 13 MET HE H 1.95 0.01 1
40 13 13 MET C C 177.8 0.2 1
41 13 13 MET CA C 54.8 0.2 1
42 13 13 MET CB C 31.3 0.2 1
43 13 13 MET CG C 31.7 0.2 1
44 13 13 MET N N 120.1 0.1 1
45 14 14 CYS H H 9.54 0.01 1
46 14 14 CYS HA H 4.72 0.01 1
47 14 14 CYS HB2 H 2.96 0.01 1
48 14 14 CYS HB3 H 2.42 0.01 1
49 14 14 CYS CA C 56.6 0.2 1
50 14 14 CYS CB C 39.9 0.2 1
51 14 14 CYS N N 123.5 0.1 1
52 15 15 SER HA H 4.60 0.01 1
53 15 15 SER HB2 H 4.02 0.01 2
54 15 15 SER HB3 H 3.86 0.01 2
55 15 15 SER CA C 58.5 0.2 1
56 15 15 SER CB C 64.8 0.2 1
57 16 16 GLY H H 8.11 0.01 1
58 16 16 GLY HA2 H 4.47 0.01 2
59 16 16 GLY HA3 H 3.64 0.01 2
60 16 16 GLY C C 172.4 0.2 1
61 16 16 GLY CA C 44.5 0.2 1
62 16 16 GLY N N 110.4 0.1 1
63 17 17 LYS H H 8.03 0.01 1
64 17 17 LYS HA H 4.37 0.01 1
65 17 17 LYS HB2 H 1.69 0.01 2
66 17 17 LYS HB3 H 1.61 0.01 2
67 17 17 LYS HG2 H 1.47 0.01 2
68 17 17 LYS HG3 H 1.32 0.01 2
69 17 17 LYS HE2 H 2.94 0.01 1
70 17 17 LYS C C 174.2 0.2 1
71 17 17 LYS CA C 56.5 0.2 1
72 17 17 LYS CB C 34.5 0.2 1
73 17 17 LYS CG C 25.3 0.2 1
74 17 17 LYS CD C 29.2 0.2 1
75 17 17 LYS N N 119.9 0.1 1
76 18 18 PHE H H 8.95 0.01 1
77 18 18 PHE HA H 5.43 0.01 1
78 18 18 PHE HB2 H 2.79 0.01 1
79 18 18 PHE HB3 H 2.79 0.01 1
80 18 18 PHE HD1 H 7.19 0.01 1
81 18 18 PHE HD2 H 7.19 0.01 1
82 18 18 PHE HE1 H 7.25 0.01 1
83 18 18 PHE HE2 H 7.25 0.01 1
84 18 18 PHE HZ H 6.60 0.01 1
85 18 18 PHE C C 175.0 0.2 1
86 18 18 PHE CA C 56.7 0.2 1
87 18 18 PHE CB C 43.1 0.2 1
88 18 18 PHE CD1 C 132.8 0.2 1
89 18 18 PHE CD2 C 132.8 0.2 1
90 18 18 PHE CE1 C 131.3 0.2 1
91 18 18 PHE CE2 C 131.3 0.2 1
92 18 18 PHE CZ C 131.1 0.2 1
93 18 18 PHE N N 120.4 0.1 1
94 19 19 SER H H 9.31 0.01 1
95 19 19 SER HA H 4.80 0.01 1
96 19 19 SER HB2 H 3.83 0.01 1
97 19 19 SER HB3 H 3.75 0.01 1
98 19 19 SER C C 173.8 0.2 1
99 19 19 SER CA C 56.5 0.2 1
100 19 19 SER CB C 66.2 0.2 1
101 19 19 SER N N 113.2 0.1 1
102 20 20 ILE H H 8.83 0.01 1
103 20 20 ILE HA H 4.30 0.01 1
104 20 20 ILE HB H 1.97 0.01 1
105 20 20 ILE HG12 H 1.53 0.01 2
106 20 20 ILE HG13 H 1.34 0.01 2
107 20 20 ILE HG2 H 0.89 0.01 1
108 20 20 ILE HD1 H 0.77 0.01 1
109 20 20 ILE C C 175.7 0.2 .
110 20 20 ILE CA C 60.2 0.2 1
111 20 20 ILE CB C 37.3 0.2 1
112 20 20 ILE CG1 C 27.1 0.2 1
113 20 20 ILE CG2 C 17.3 0.2 1
114 20 20 ILE CD1 C 11.6 0.2 1
115 20 20 ILE N N 120.9 0.1 1
116 21 21 ASP H H 8.78 0.01 1
117 21 21 ASP HA H 4.69 0.01 1
118 21 21 ASP HB2 H 2.25 0.01 1
119 21 21 ASP HB3 H 2.25 0.01 1
120 21 21 ASP C C 175.4 0.02 1
121 21 21 ASP CA C 55.5 0.02 1
122 21 21 ASP CB C 44.9 0.02 1
123 21 21 ASP N N 129.9 0.1 1
124 22 22 LYS H H 7.75 . .
125 22 22 LYS HA H 4.39 0.01 1
126 22 22 LYS HB2 H 1.73 0.01 1
127 22 22 LYS HB3 H 1.73 0.01 1
128 22 22 LYS HG2 H 1.50 0.01 1
129 22 22 LYS HG3 H 1.50 0.01 1
130 22 22 LYS HE2 H 2.98 0.01 1
131 22 22 LYS HE3 H 2.98 0.01 1
132 22 22 LYS C C 174.2 0.2 1
133 22 22 LYS CA C 55.7 0.2 1
134 22 22 LYS CB C 34.7 0.2 1
135 22 22 LYS CG C 24.4 0.2 1
136 22 22 LYS CD C 32.4 0.2 1
137 22 22 LYS CE C 42.2 0.2 1
138 22 22 LYS N N 118.3 0.1 1
139 23 23 GLU H H 8.51 0.01 1
140 23 23 GLU HA H 4.03 0.01 1
141 23 23 GLU HB2 H 2.01 0.01 2
142 23 23 GLU HB3 H 2.39 0.01 2
143 23 23 GLU HG2 H 1.87 0.01 2
144 23 23 GLU HG3 H 2.16 0.01 2
145 23 23 GLU C C 175.9 0.2 1
146 23 23 GLU CA C 56.8 0.2 1
147 23 23 GLU CB C 29.9 0.2 1
148 23 23 GLU CG C 36.0 0.2 1
149 23 23 GLU N N 122.2 0.01 1
150 24 24 MET H H 8.74 0.01 1
151 24 24 MET HA H 4.39 0.01 1
152 24 24 MET HB2 H 1.72 0.01 2
153 24 24 MET HB3 H 1.58 0.01 2
154 24 24 MET HG2 H 2.01 0.01 1
155 24 24 MET HG3 H 2.01 0.01 1
156 24 24 MET C C 174.7 0.2 1
157 24 24 MET CA C 56.8 0.2 1
158 24 24 MET CB C 33.3 0.2 1
159 24 24 MET CG C 32.1 0.2 1
160 24 24 MET N N 123.5 0.1 1
161 25 25 ALA H H 8.17 0.01 1
162 25 25 ALA HA H 4.83 0.01 1
163 25 25 ALA HB H 1.37 0.01 1
164 25 25 ALA C C 175.8 0.2 1
165 25 25 ALA CA C 51.0 0.2 1
166 25 25 ALA CB C 22.0 0.2 1
167 25 25 ALA N N 125.3 0.2 1
168 26 26 GLU H H 8.91 0.01 1
169 26 26 GLU HA H 4.89 0.01 1
170 26 26 GLU HB2 H 2.23 0.01 1
171 26 26 GLU HB3 H 2.14 0.01 1
172 26 26 GLU HG2 H 2.65 0.01 2
173 26 26 GLU HG3 H 2.50 0.01 2
174 26 26 GLU C C 177.8 0.2 1
175 26 26 GLU CA C 56.0 0.2 1
176 26 26 GLU CB C 31.5 0.2 1
177 26 26 GLU CG C 37.3 0.2 1
178 26 26 GLU N N 121.7 0.1 1
179 27 27 THR H H 8.69 0.01 1
180 27 27 THR HA H 4.50 0.01 1
181 27 27 THR HB H 4.31 0.01 1
182 27 27 THR HG2 H 0.98 0.01 1
183 27 27 THR CA C 60.1 0.2 1
184 27 27 THR CB C 71.7 0.2 1
185 27 27 THR N N 115.5 0.1 1
186 28 28 GLN HA H 4.23 0.01 1
187 28 28 GLN HB2 H 2.12 0.01 2
188 28 28 GLN HB3 H 1.99 0.01 2
189 28 28 GLN HG2 H 2.25 0.01 1
190 28 28 GLN HG3 H 2.25 0.01 1
191 28 28 GLN HE21 H 7.54 0.01 1
192 28 28 GLN HE22 H 6.85 0.01 1
193 28 28 GLN C C 176.0 0.2 1
194 28 28 GLN CA C 57.3 0.2 1
195 28 28 GLN CB C 27.9 0.2 1
196 28 28 GLN CG C 33.6 0.2 1
197 29 29 HIS H H 7.62 0.01 1
198 29 29 HIS HA H 4.86 0.01 1
199 29 29 HIS HB2 H 3.12 0.01 2
200 29 29 HIS HB3 H 3.03 0.01 2
201 29 29 HIS HD2 H 6.87 0.01 1
202 29 29 HIS HE1 H 7.70 0.01 1
203 29 29 HIS C C 175.8 0.2 1
204 29 29 HIS CA C 55.2 0.2 1
205 29 29 HIS CB C 29.5 0.2 1
206 29 29 HIS CD2 C 119.3 0.2 1
207 29 29 HIS CE1 C 138.8 0.2 1
208 29 29 HIS N N 115.0 0.1 1
209 30 30 GLY H H 7.80 0.01 1
210 30 30 GLY HA2 H 4.11 0.01 2
211 30 30 GLY HA3 H 3.74 0.01 2
212 30 30 GLY C C 174.5 0.2 1
213 30 30 GLY CA C 46.2 0.2 1
214 30 30 GLY N N 108.1 0.1 1
215 31 31 THR H H 6.85 0.01 1
216 31 31 THR HA H 4.66 0.01 1
217 31 31 THR HB H 4.51 0.01 1
218 31 31 THR HG2 H 0.99 0.01 1
219 31 31 THR C C 173.2 0.2 1
220 31 31 THR CA C 59.5 0.2 1
221 31 31 THR CB C 70.5 0.2 1
222 31 31 THR CG2 C 22.9 0.2 1
223 31 31 THR N N 108.6 0.1 1
224 32 32 THR H H 8.95 0.01 1
225 32 32 THR HA H 5.09 0.01 1
226 32 32 THR HB H 3.22 0.01 1
227 32 32 THR HG2 H 0.17 0.01 1
228 32 32 THR C C 172.8 0.2 1
229 32 32 THR CA C 59.8 0.2 1
230 32 32 THR CB C 71.1 0.2 1
231 32 32 THR CG2 C 21.6 0.2 1
232 32 32 THR N N 112.4 0.1 1
233 33 33 VAL H H 8.71 0.01 1
234 33 33 VAL HA H 5.21 0.01 1
235 33 33 VAL HB H 1.77 0.01 1
236 33 33 VAL HG1 H 0.69 0.01 2
237 33 33 VAL HG2 H 0.72 0.01 2
238 33 33 VAL C C 175.1 0.2 1
239 33 33 VAL CA C 59.8 0.2 1
240 33 33 VAL CB C 34.8 0.2 1
241 33 33 VAL CG1 C 20.8 0.2 1
242 33 33 VAL CG2 C 20.8 0.2 1
243 33 33 VAL N N 120.4 0.1 1
244 34 34 VAL H H 8.88 0.01 .
245 34 34 VAL HA H 4.44 0.01 1
246 34 34 VAL HB H 1.66 0.01 1
247 34 34 VAL HG1 H 0.87 0.01 2
248 34 34 VAL HG2 H 0.60 0.01 2
249 34 34 VAL C C 171.5 0.2 1
250 34 34 VAL CA C 59.4 0.2 1
251 34 34 VAL CB C 35.2 0.2 1
252 34 34 VAL CG1 C 21.4 0.2 2
253 34 34 VAL CG2 C 19.3 0.2 2
254 34 34 VAL N N 126.6 0.1 1
255 35 35 LYS H H 8.01 0.01 1
256 35 35 LYS HA H 5.40 0.01 1
257 35 35 LYS HB2 H 1.76 0.01 2
258 35 35 LYS HB3 H 1.59 0.01 2
259 35 35 LYS HG2 H 1.27 0.01 2
260 35 35 LYS HG3 H 1.36 0.01 2
261 35 35 LYS HD2 H 1.57 0.01 1
262 35 35 LYS HD3 H 1.57 0.01 1
263 35 35 LYS HE2 H 2.85 0.01 1
264 35 35 LYS HE3 H 2.85 0.01 1
265 35 35 LYS C C 176.6 0.2 1
266 35 35 LYS CA C 55.0 0.2 1
267 35 35 LYS CB C 34.7 0.2 1
268 35 35 LYS CG C 24.9 0.2 1
269 35 35 LYS CD C 29.3 0.2 1
270 35 35 LYS CE C 42.2 0.2 1
271 35 35 LYS N N 125.5 0.1 1
272 36 36 VAL H H 8.70 0.01 1
273 36 36 VAL HA H 5.20 0.01 1
274 36 36 VAL HB H 2.24 0.01 1
275 36 36 VAL HG1 H 0.83 0.01 2
276 36 36 VAL HG2 H 0.76 0.01 2
277 36 36 VAL C C 173.2 0.2 1
278 36 36 VAL CA C 58.5 0.2 1
279 36 36 VAL CB C 34.6 0.2 1
280 36 36 VAL CG1 C 22.4 0.2 2
281 36 36 VAL CG2 C 19.0 0.2 2
282 36 36 VAL N N 116.8 0.1 1
283 37 37 LYS H H 9.48 0.01 1
284 37 37 LYS HA H 5.20 0.01 1
285 37 37 LYS HB2 H 1.95 0.01 1
286 37 37 LYS HB3 H 1.95 0.01 1
287 37 37 LYS HG2 H 1.01 0.01 2
288 37 37 LYS HG3 H 1.11 0.01 2
289 37 37 LYS HD2 H 1.52 0.01 2
290 37 37 LYS HD3 H 1.39 0.01 2
291 37 37 LYS C C 175.2 0.2 1
292 37 37 LYS CA C 54.3 0.2 1
293 37 37 LYS CB C 35.0 0.2 1
294 37 37 LYS CG C 24.6 0.2 1
295 37 37 LYS CD C 29.0 0.2 1
296 37 37 LYS N N 125.5 0.1 1
297 38 38 TYR H H 8.70 0.01 1
298 38 38 TYR HA H 4.45 0.01 1
299 38 38 TYR HB2 H 2.95 0.01 2
300 38 38 TYR HB3 H 2.73 0.01 2
301 38 38 TYR HD1 H 7.06 0.01 1
302 38 38 TYR HD2 H 7.06 0.01 1
303 38 38 TYR HE1 H 6.76 0.01 1
304 38 38 TYR HE2 H 6.76 0.01 1
305 38 38 TYR C C 175.2 0.2 1
306 38 38 TYR CA C 56.2 0.2 1
307 38 38 TYR CB C 38.7 0.2 1
308 38 38 TYR CD1 C 133.7 0.2 1
309 38 38 TYR CD2 C 133.7 0.2 1
310 38 38 TYR CE1 C 118.5 0.2 1
311 38 38 TYR CE2 C 118.5 0.2 1
312 38 38 TYR N N 126.4 0.1 1
313 39 39 GLU H H 8.33 0.01 1
314 39 39 GLU HA H 4.31 0.01 1
315 39 39 GLU HB2 H 1.95 0.01 1
316 39 39 GLU HB3 H 1.95 0.01 1
317 39 39 GLU HG2 H 1.35 0.01 1
318 39 39 GLU HG3 H 1.35 0.01 1
319 39 39 GLU CA C 55.6 0.2 1
320 39 39 GLU CB C 30.3 0.2 1
321 39 39 GLU N N 126.0 0.1 1
322 40 40 GLY HA2 H 4.13 0.01 2
323 40 40 GLY HA3 H 3.01 0.01 2
324 40 40 GLY C C 170.6 0.2 1
325 40 40 GLY CA C 44.8 0.2 1
326 41 41 ALA H H 8.39 0.01 1
327 41 41 ALA HA H 4.72 0.01 1
328 41 41 ALA HB H 1.38 0.01 1
329 41 41 ALA CA C 50.4 0.2 1
330 41 41 ALA CB C 20.6 0.2 1
331 41 41 ALA N N 121.2 0.1 1
332 42 42 GLY HA2 H 3.90 0.01 2
333 42 42 GLY HA3 H 3.79 0.01 2
334 42 42 GLY CA C 46.4 0.2 1
335 43 43 ALA H H 8.326 0.01 1
336 43 43 ALA HA H 4.05 0.01 1
337 43 43 ALA HB H 1.10 0.01 9
338 43 43 ALA CA C 50.7 0.2 1
339 43 43 ALA CB C 16.7 0.2 1
340 43 43 ALA N N 122.7 0.1 1
341 44 44 PRO HA H 5.20 0.01 1
342 44 44 PRO HB2 H 2.26 0.01 2
343 44 44 PRO HB3 H 2.07 0.01 2
344 44 44 PRO HG2 H 1.98 0.01 2
345 44 44 PRO HG3 H 1.59 0.01 2
346 44 44 PRO HD2 H 3.65 0.01 2
347 44 44 PRO HD3 H 3.51 0.01 2
348 44 44 PRO C C 175.0 0.2 1
349 44 44 PRO CA C 61.1 0.2 1
350 44 44 PRO CB C 34.3 0.2 1
351 44 44 PRO CG C 25.3 0.2 1
352 45 45 CYS H H 8.44 . 1
353 45 45 CYS HA H 4.86 0.01 1
354 45 45 CYS HB2 H 3.24 0.01 2
355 45 45 CYS HB3 H 3.06 0.01 2
356 45 45 CYS C C 171.9 0.2 1
357 45 45 CYS CA C 53.6 0.2 1
358 45 45 CYS CB C 43.9 0.2 1
359 45 45 CYS N N 117.0 0.1 1
360 46 46 LYS H H 9.09 0.01 1
361 46 46 LYS HA H 4.42 0.01 1
362 46 46 LYS HB2 H 1.74 0.01 2
363 46 46 LYS HB3 H 1.64 0.01 2
364 46 46 LYS HG2 H 1.22 0.01 2
365 46 46 LYS HG3 H 1.10 0.01 2
366 46 46 LYS HD2 H 1.74 0.01 2
367 46 46 LYS HD3 H 1.64 0.01 2
368 46 46 LYS HE2 H 2.76 0.01 1
369 46 46 LYS HE3 H 2.76 0.01 1
370 46 46 LYS C C 175.1 0.2 1
371 46 46 LYS CA C 56.3 0.2 1
372 46 46 LYS CB C 33.6 0.2 1
373 46 46 LYS CG C 25.2 0.2 1
374 46 46 LYS CD C 33.5 0.2 1
375 46 46 LYS N N 120.4 0.1 1
376 47 47 VAL H H 8.19 0.01 1
377 47 47 VAL HA H 3.62 0.01 1
378 47 47 VAL HB H 1.64 0.01 1
379 47 47 VAL HG1 H 0.69 0.01 1
380 47 47 VAL HG2 H 0.02 0.01 1
381 47 47 VAL CA C 61.1 0.2 1
382 47 47 VAL CB C 32.9 0.2 1
383 47 47 VAL CG1 C 21.3 0.2 1
384 47 47 VAL CG2 C 19.4 0.2 1
385 47 47 VAL N N 126.3 0.1 1
386 48 48 PRO HA H 4.50 0.01 1
387 48 48 PRO HB2 H 2.21 0.01 2
388 48 48 PRO HB3 H 2.06 0.01 2
389 48 48 PRO HG2 H 1.75 0.01 1
390 48 48 PRO HG3 H 1.75 0.01 1
391 48 48 PRO HD2 H 3.66 0.01 2
392 48 48 PRO HD3 H 3.51 0.01 2
393 48 48 PRO C C 175.0 0.2 1
394 48 48 PRO CA C 61.5 0.2 1
395 48 48 PRO CB C 29.7 0.2 1
396 48 48 PRO CG C 28.4 0.2 1
397 49 49 ILE H H 7.87 0.01 1
398 49 49 ILE HA H 5.17 0.01 1
399 49 49 ILE HB H 1.95 0.01 1
400 49 49 ILE HG12 H 1.44 0.01 2
401 49 49 ILE HG13 H 1.31 0.01 2
402 49 49 ILE HG2 H 0.70 0.01 4
403 49 49 ILE HD1 H 0.55 0.01 4
404 49 49 ILE C C 175.9 0.2 1
405 49 49 ILE CA C 59.2 0.2 1
406 49 49 ILE CB C 40.4 0.2 1
407 49 49 ILE CG1 C 27.9 0.2 1
408 49 49 ILE CG2 C 14.6 0.2 4
409 49 49 ILE CD1 C 14.8 0.2 4
410 49 49 ILE N N 125.0 0.1 1
411 50 50 GLU H H 8.50 0.01 1
412 50 50 GLU HA H 4.52 0.01 1
413 50 50 GLU HB2 H 1.83 0.01 2
414 50 50 GLU HB3 H 1.96 0.01 2
415 50 50 GLU HG2 H 2.06 0.01 2
416 50 50 GLU HG3 H 2.16 0.01 2
417 50 50 GLU C C 172.9 0.2 1
418 50 50 GLU CA C 54.6 0.2 1
419 50 50 GLU CB C 34.0 0.2 1
420 50 50 GLU CG C 36.1 0.2 1
421 50 50 GLU N N 124.5 0.1 1
422 51 51 ILE H H 8.78 0.01 1
423 51 51 ILE HA H 4.77 0.01 1
424 51 51 ILE HB H 1.96 0.01 1
425 51 51 ILE HG12 H 1.46 0.01 1
426 51 51 ILE HG13 H 1.46 0.01 1
427 51 51 ILE HG2 H 0.70 0.01 1
428 51 51 ILE HD1 H 0.62 0.01 1
429 51 51 ILE C C 175.4 0.2 1
430 51 51 ILE CA C 60.5 0.2 1
431 51 51 ILE CB C 37.2 0.2 1
432 51 51 ILE CG2 C 17.9 0.2 1
433 51 51 ILE CD1 C 11.3 0.2 1
434 51 51 ILE N N 123.0 0.1 1
435 52 52 ARG H H 9.67 0.01 1
436 52 52 ARG HA H 5.60 0.01 1
437 52 52 ARG HB2 H 1.70 0.01 1
438 52 52 ARG HB3 H 1.70 0.01 1
439 52 52 ARG HG2 H 1.52 0.01 1
440 52 52 ARG HG3 H 1.35 0.01 1
441 52 52 ARG C C 175.2 0.2 1
442 52 52 ARG CA C 53.6 0.2 1
443 52 52 ARG CB C 35.2 0.2 1
444 52 52 ARG CG C 28.0 0.2 1
445 52 52 ARG N N 125.0 0.1 1
446 53 53 ASP H H 8.52 0.01 1
447 53 53 ASP HA H 4.62 0.01 1
448 53 53 ASP HB2 H 3.35 0.01 2
449 53 53 ASP HB3 H 2.66 0.01 2
450 53 53 ASP C C 177.1 0.2 1
451 53 53 ASP CA C 52.8 0.2 1
452 53 53 ASP CB C 41.6 0.2 1
453 53 53 ASP N N 117.8 0.1 1
454 54 54 VAL H H 8.22 0.01 1
455 54 54 VAL HA H 3.90 0.01 1
456 54 54 VAL HB H 2.22 0.01 1
457 54 54 VAL HG1 H 1.06 0.01 2
458 54 54 VAL HG2 H 0.95 0.01 2
459 54 54 VAL C C 175.4 0.2 1
460 54 54 VAL CA C 64.5 0.2 1
461 54 54 VAL CB C 31.4 0.2 1
462 54 54 VAL CG1 C 21.5 0.2 2
463 54 54 VAL CG2 C 19.5 0.2 2
464 54 54 VAL N N 116.0 0.1 1
465 55 55 ASN H H 7.78 0.01 1
466 55 55 ASN HA H 4.82 0.01 1
467 55 55 ASN HB2 H 2.92 0.01 2
468 55 55 ASN HB3 H 2.77 0.01 2
469 55 55 ASN HD21 H 7.91 0.01 1
470 55 55 ASN HD22 H 6.90 0.01 1
471 55 55 ASN C C 174.4 0.2 1
472 55 55 ASN CA C 53.3 0.2 1
473 55 55 ASN CB C 38.7 0.2 1
474 55 55 ASN N N 117.6 0.1 1
475 55 55 ASN ND2 N 115.0 0.1 1
476 56 56 LYS H H 8.73 0.01 1
477 56 56 LYS HA H 3.59 0.01 1
478 56 56 LYS HB2 H 1.94 0.01 2
479 56 56 LYS HB3 H 1.85 0.01 2
480 56 56 LYS HG2 H 1.67 0.01 2
481 56 56 LYS HG3 H 1.30 0.01 2
482 56 56 LYS C C 175.5 0.2 1
483 56 56 LYS CA C 58.1 0.2 1
484 56 56 LYS CB C 29.1 0.2 1
485 56 56 LYS CG C 25.6 0.2 1
486 56 56 LYS N N 117.1 0.1 1
487 57 57 GLU H H 8.80 0.01 .
488 57 57 GLU HA H 4.36 0.01 .
489 57 57 GLU HB2 H 1.96 0.01 1
490 57 57 GLU HB3 H 1.96 0.01 1
491 57 57 GLU HG2 H 2.10 0.01 2
492 57 57 GLU HG3 H 2.26 0.01 2
493 57 57 GLU C C 176.0 0.2 1
494 57 57 GLU CA C 57.2 0.2 1
495 57 57 GLU CB C 27.8 0.2 1
496 57 57 GLU CG C 36.2 0.2 1
497 57 57 GLU N N 121.4 0.1 1
498 58 58 LYS H H 8.20 0.01 1
499 58 58 LYS HA H 4.44 0.01 1
500 58 58 LYS HB2 H 1.79 0.01 4
501 58 58 LYS HB3 H 1.74 0.01 4
502 58 58 LYS HG2 H 1.38 0.01 1
503 58 58 LYS HG3 H 1.38 0.01 1
504 58 58 LYS HD2 H 1.61 0.01 4
505 58 58 LYS HD3 H 1.61 0.01 4
506 58 58 LYS HE2 H 2.85 0.01 1
507 58 58 LYS HE3 H 2.85 0.01 1
508 58 58 LYS CA C 55.7 0.2 1
509 58 58 LYS CG C 25.1 0.2 1
510 58 58 LYS N N 121.4 0.1 1
511 59 59 VAL H H 8.33 0.01 1
512 59 59 VAL HA H 4.59 0.01 1
513 59 59 VAL HB H 1.94 0.01 1
514 59 59 VAL HG1 H 0.89 0.01 1
515 59 59 VAL HG2 H 0.89 0.01 1
516 59 59 VAL C C 176.9 0.2 1
517 59 59 VAL CA C 62.5 0.2 1
518 59 59 VAL CB C 32.0 0.2 1
519 59 59 VAL CG1 C 21.5 0.2 1
520 59 59 VAL CG2 C 21.5 0.2 1
521 59 59 VAL N N 122.4 0.1 1
522 60 60 VAL H H 8.52 0.01 1
523 60 60 VAL HB H 2.19 0.01 9
524 60 60 VAL HG1 H 0.90 0.01 9
525 60 60 VAL HG2 H 0.61 0.01 9
526 60 60 VAL N N 121.4 0.1 1
527 63 63 ILE HA H 4.02 0.01 1
528 63 63 ILE HB H 1.98 0.01 1
529 63 63 ILE HG12 H 1.38 0.01 2
530 63 63 ILE HG13 H 1.27 0.01 2
531 63 63 ILE C C 175.8 0.2 1
532 63 63 ILE CA C 60.4 0.2 1
533 63 63 ILE CB C 36.7 0.2 1
534 63 63 ILE CG1 C 27.1 0.2 1
535 63 63 ILE CG2 C 17.4 0.2 1
536 63 63 ILE CD1 C 12.0 0.2 1
537 64 64 ILE H H 8.38 0.01 1
538 64 64 ILE HA H 3.87 0.01 1
539 64 64 ILE HB H 1.45 0.01 1
540 64 64 ILE HG12 H 1.04 0.01 1
541 64 64 ILE HG13 H 1.22 0.01 1
542 64 64 ILE HG2 H 0.75 0.01 1
543 64 64 ILE HD1 H 0.43 0.01 9
544 64 64 ILE C C 177.4 0.2 1
545 64 64 ILE CA C 61.5 0.2 1
546 64 64 ILE CB C 37.0 0.2 1
547 64 64 ILE CG1 C 28.0 0.2 1
548 64 64 ILE CG2 C 16.7 0.2 1
549 64 64 ILE CD1 C 9.1 0.2 9
550 64 64 ILE N N 128.6 0.1 1
551 65 65 SER H H 7.52 0.01 1
552 65 65 SER HA H 4.31 0.01 1
553 65 65 SER HB2 H 3.58 0.01 1
554 65 65 SER HB3 H 3.58 0.01 1
555 65 65 SER CA C 59.4 0.2 1
556 65 65 SER CB C 63.7 0.2 1
557 65 65 SER N N 116.0 0.1 1
558 66 66 SER CA C 59.1 . .
559 67 67 THR H H 7.70 . .
560 67 67 THR CA C 63.0 . .
561 67 67 THR CB C 70.5 . .
562 68 68 PRO HA H 4.32 0.01 1
563 68 68 PRO HB2 H 2.00 0.01 2
564 68 68 PRO HB3 H 1.70 0.01 2
565 68 68 PRO HG2 H 1.61 0.01 1
566 68 68 PRO HG3 H 1.61 0.01 1
567 68 68 PRO HD2 H 3.85 0.01 2
568 68 68 PRO HD3 H 3.43 0.01 2
569 68 68 PRO C C 176.2 0.2 1
570 68 68 PRO CA C 62.9 0.2 1
571 68 68 PRO CB C 31.2 0.2 1
572 68 68 PRO CG C 27.4 0.2 1
573 69 69 LEU H H 8.66 0.01 1
574 69 69 LEU HA H 4.74 0.01 1
575 69 69 LEU HB2 H 1.40 0.01 2
576 69 69 LEU HB3 H 1.11 0.01 2
577 69 69 LEU HG H 1.42 0.01 1
578 69 69 LEU HD1 H 0.38 0.01 2
579 69 69 LEU HD2 H 0.31 0.01 2
580 69 69 LEU C C 176.4 0.2 1
581 69 69 LEU CA C 53.5 0.2 1
582 69 69 LEU CB C 45.4 0.2 1
583 69 69 LEU CG C 26.6 0.2 1
584 69 69 LEU CD1 C 24.8 0.2 2
585 69 69 LEU CD2 C 24.1 0.2 2
586 69 69 LEU N N 126.0 0.1 1
587 70 70 ALA H H 8.85 0.01 1
588 70 70 ALA HA H 4.44 0.01 1
589 70 70 ALA HB H 1.06 0.01 1
590 70 70 ALA C C 176.5 0.2 1
591 70 70 ALA CA C 50.8 0.2 1
592 70 70 ALA CB C 18.9 0.2 1
593 70 70 ALA N N 127.6 0.1 1
594 71 71 GLU H H 8.51 0.01 1
595 71 71 GLU HA H 3.84 0.01 1
596 71 71 GLU HB2 H 1.84 0.01 2
597 71 71 GLU HB3 H 2.03 0.01 2
598 71 71 GLU HG2 H 2.09 0.01 2
599 71 71 GLU HG3 H 2.25 0.01 2
600 71 71 GLU C C 175.6 0.2 1
601 71 71 GLU CA C 59.2 0.2 1
602 71 71 GLU CB C 30.2 0.2 1
603 71 71 GLU CG C 36.9 0.2 1
604 71 71 GLU N N 122.4 0.1 1
605 72 72 ASN H H 7.81 0.01 1
606 72 72 ASN HA H 4.65 0.01 1
607 72 72 ASN HB2 H 2.86 0.01 1
608 72 72 ASN HB3 H 2.65 0.01 1
609 72 72 ASN HD21 H 7.56 0.01 1
610 72 72 ASN HD22 H 6.96 0.01 1
611 72 72 ASN CA C 51.9 0.2 1
612 72 72 ASN CB C 41.6 0.2 1
613 72 72 ASN N N 111.4 0.1 1
614 72 72 ASN ND2 N 114.5 0.1 1
615 73 73 THR HA H 3.98 0.01 1
616 73 73 THR HB H 3.95 0.01 1
617 73 73 THR HG2 H 1.07 0.01 1
618 73 73 THR C C 174.8 0.2 1
619 73 73 THR CA C 65.6 0.2 1
620 73 73 THR CB C 69.1 0.2 1
621 73 73 THR CG2 C 21.5 0.2 1
622 74 74 ASN H H 9.10 0.01 1
623 74 74 ASN HA H 4.42 0.01 1
624 74 74 ASN HB2 H 3.03 0.01 2
625 74 74 ASN HB3 H 2.93 0.01 2
626 74 74 ASN HD21 H 7.46 0.01 1
627 74 74 ASN HD22 H 6.75 0.01 1
628 74 74 ASN C C 174.2 0.2 1
629 74 74 ASN CA C 55.0 0.2 1
630 74 74 ASN CB C 37.3 0.2 1
631 74 74 ASN N N 121.4 0.1 1
632 74 74 ASN ND2 N 112.9 0.1 1
633 75 75 SER H H 7.86 0.01 1
634 75 75 SER HA H 4.52 0.01 1
635 75 75 SER HB2 H 3.98 0.01 1
636 75 75 SER HB3 H 3.98 0.01 1
637 75 75 SER C C 173.2 0.2 1
638 75 75 SER CA C 59.2 0.2 1
639 75 75 SER CB C 64.7 0.2 1
640 75 75 SER N N 114.5 0.1 1
641 76 76 VAL H H 8.50 0.01 1
642 76 76 VAL HA H 5.07 0.01 1
643 76 76 VAL HB H 1.86 0.01 1
644 76 76 VAL HG1 H 0.86 0.01 2
645 76 76 VAL HG2 H 0.81 0.01 2
646 76 76 VAL C C 176.3 0.2 1
647 76 76 VAL CA C 60.8 0.2 1
648 76 76 VAL CB C 33.4 0.2 1
649 76 76 VAL CG1 C 21.5 0.2 1
650 76 76 VAL CG2 C 21.5 0.2 1
651 76 76 VAL N N 121.9 0.01 1
652 77 77 THR H H 9.20 0.01 1
653 77 77 THR HA H 4.55 0.01 1
654 77 77 THR HB H 3.73 0.01 1
655 77 77 THR HG2 H 1.13 0.01 1
656 77 77 THR C C 172.5 0.1 1
657 77 77 THR CA C 61.7 0.2 1
658 77 77 THR CB C 70.9 0.2 1
659 77 77 THR CG2 C 21.5 0.2 1
660 77 77 THR N N 124.5 0.1 1
661 78 78 ASN H H 8.93 0.01 1
662 78 78 ASN HA H 4.99 0.01 1
663 78 78 ASN HB2 H 2.57 0.01 1
664 78 78 ASN HB3 H 2.57 0.01 1
665 78 78 ASN HD21 H 7.27 0.01 1
666 78 78 ASN HD22 H 6.46 0.01 1
667 78 78 ASN C C 174.3 0.2 1
668 78 78 ASN CA C 52.9 0.2 1
669 78 78 ASN CB C 39.8 0.2 1
670 78 78 ASN N N 127.6 0.1 1
671 78 78 ASN ND2 N 110.9 0.1 .
672 79 79 ILE H H 8.99 0.01 1
673 79 79 ILE HA H 4.22 0.01 1
674 79 79 ILE HB H 1.52 0.01 1
675 79 79 ILE HG12 H 1.46 0.01 1
676 79 79 ILE HG13 H 1.46 0.01 1
677 79 79 ILE HG2 H 0.53 0.01 1
678 79 79 ILE HD1 H 0.69 0.01 1
679 79 79 ILE C C 172.9 0.2 1
680 79 79 ILE CA C 61.0 0.2 1
681 79 79 ILE CB C 39.8 0.2 1
682 79 79 ILE CG1 C 27.5 0.2 1
683 79 79 ILE CG2 C 21.9 0.2 4
684 79 79 ILE CD1 C 18.4 0.2 4
685 79 79 ILE N N 125.3 0.1 1
686 80 80 GLU H H 8.91 0.01 .
687 80 80 GLU HA H 5.24 0.01 .
688 80 80 GLU HB2 H 1.70 0.01 2
689 80 80 GLU HB3 H 1.84 0.01 2
690 80 80 GLU HG2 H 1.97 0.01 2
691 80 80 GLU HG3 H 2.24 0.01 2
692 80 80 GLU C C 175.5 0.2 1
693 80 80 GLU CA C 54.4 0.2 1
694 80 80 GLU CB C 31.4 0.2 1
695 80 80 GLU CG C 36.2 0.2 1
696 80 80 GLU N N 128.1 0.1 1
697 81 81 LEU H H 9.42 0.01 1
698 81 81 LEU HA H 4.74 0.01 1
699 81 81 LEU HB2 H 1.56 0.01 2
700 81 81 LEU HB3 H 1.35 0.01 2
701 81 81 LEU HG H 1.42 0.01 1
702 81 81 LEU HD1 H 0.59 0.01 1
703 81 81 LEU HD2 H 0.44 0.01 1
704 81 81 LEU C C 173.4 0.2 1
705 81 81 LEU CA C 54.4 0.2 1
706 81 81 LEU CB C 45.3 0.2 1
707 81 81 LEU CG C 26.1 0.2 1
708 81 81 LEU CD1 C 26.1 0.2 1
709 81 81 LEU CD2 C 26.1 0.2 1
710 81 81 LEU N N 125.5 0.1 1
711 82 82 GLU H H 8.89 . .
712 82 82 GLU HA H 4.52 0.01 9
713 82 82 GLU HB2 H 1.80 0.01 1
714 82 82 GLU HB3 H 1.80 0.01 1
715 82 82 GLU HG2 H 1.99 0.01 1
716 82 82 GLU HG3 H 1.99 0.01 1
717 82 82 GLU CB C 31.6 0.2 1
718 82 82 GLU N N 121.2 0.1 1
719 83 83 PRO HD2 H 3.53 0.01 2
720 83 83 PRO HD3 H 3.33 0.01 2
721 84 84 PRO HA H 4.43 0.01 1
722 84 84 PRO HB2 H 2.10 0.01 2
723 84 84 PRO HB3 H 1.96 0.01 2
724 84 84 PRO HG2 H 1.83 0.01 2
725 84 84 PRO HG3 H 1.69 0.01 2
726 84 84 PRO C C 175.8 0.2 1
727 84 84 PRO CA C 61.6 0.2 1
728 84 84 PRO CB C 32.0 0.2 1
729 84 84 PRO CG C 27.0 0.2 1
730 85 85 PHE H H 8.00 0.01 1
731 85 85 PHE HA H 3.87 0.01 1
732 85 85 PHE HB2 H 2.96 0.01 2
733 85 85 PHE HB3 H 2.70 0.01 2
734 85 85 PHE HD1 H 7.05 0.01 1
735 85 85 PHE HD2 H 7.05 0.01 1
736 85 85 PHE HE1 H 7.25 0.01 1
737 85 85 PHE HE2 H 7.25 0.01 1
738 85 85 PHE HZ H 7.23 0.01 1
739 85 85 PHE C C 176.7 0.2 1
740 85 85 PHE CA C 61.2 0.2 1
741 85 85 PHE CB C 38.9 0.2 1
742 85 85 PHE CD1 C 131.6 0.02 1
743 85 85 PHE CD2 C 131.6 0.02 1
744 85 85 PHE CE1 C 131.7 0.02 1
745 85 85 PHE CE2 C 131.7 0.02 1
746 85 85 PHE CZ C 131.7 0.02 1
747 85 85 PHE N N 116.3 0.1 1
748 86 86 GLY H H 8.82 0.01 1
749 86 86 GLY HA2 H 4.29 0.01 1
750 86 86 GLY HA3 H 3.11 0.01 1
751 86 86 GLY C C 173.9 0.2 1
752 86 86 GLY CA C 44.2 0.2 1
753 86 86 GLY N N 110.9 0.1 1
754 87 87 ASP H H 8.67 0.01 1
755 87 87 ASP HA H 5.37 0.01 1
756 87 87 ASP HB2 H 2.64 0.01 1
757 87 87 ASP HB3 H 2.39 0.01 1
758 87 87 ASP C C 175.7 0.2 1
759 87 87 ASP CA C 55.5 0.2 1
760 87 87 ASP CB C 45.3 0.2 1
761 87 87 ASP N N 124.0 0.1 1
762 88 88 SER H H 9.07 0.01 1
763 88 88 SER HA H 4.38 0.01 1
764 88 88 SER HB2 H 3.68 0.01 1
765 88 88 SER HB3 H 3.68 0.01 1
766 88 88 SER C C 171.5 0.2 1
767 88 88 SER CA C 58.9 0.2 1
768 88 88 SER CB C 65.5 0.2 1
769 88 88 SER N N 115.5 0.1 1
770 89 89 TYR H H 8.77 0.01 1
771 89 89 TYR HA H 5.33 0.01 1
772 89 89 TYR HB2 H 2.54 0.01 1
773 89 89 TYR HB3 H 2.42 0.01 1
774 89 89 TYR HD1 H 7.00 0.01 1
775 89 89 TYR HD2 H 7.00 0.01 1
776 89 89 TYR HE1 H 6.85 0.01 1
777 89 89 TYR HE2 H 6.85 0.01 1
778 89 89 TYR C C 174.2 0.2 1
779 89 89 TYR CA C 56.6 0.2 1
780 89 89 TYR CB C 41.1 0.2 1
781 89 89 TYR CD1 C 133.2 0.2 1
782 89 89 TYR CD2 C 133.2 0.2 1
783 89 89 TYR CE1 C 118.5 0.2 1
784 89 89 TYR CE2 C 118.5 0.2 1
785 89 89 TYR N N 115.5 0.1 1
786 90 90 ILE H H 9.53 0.01 1
787 90 90 ILE HA H 4.51 0.01 1
788 90 90 ILE HB H 1.81 0.01 1
789 90 90 ILE HG12 H 1.05 0.01 2
790 90 90 ILE HG13 H 1.29 0.01 2
791 90 90 ILE HG2 H 0.61 0.01 4
792 90 90 ILE HD1 H 0.59 0.01 4
793 90 90 ILE C C 174.6 0.1 1
794 90 90 ILE CA C 60.9 0.2 1
795 90 90 ILE CB C 38.6 0.2 1
796 90 90 ILE CG1 C 30.3 0.2 1
797 90 90 ILE CG2 C 19.2 0.2 1
798 90 90 ILE CD1 C 14.5 0.2 1
799 90 90 ILE N N 125.8 0.1 1
800 91 91 VAL H H 9.11 0.01 1
801 91 91 VAL HA H 5.04 0.01 1
802 91 91 VAL HB H 1.92 0.01 1
803 91 91 VAL HG1 H 0.78 0.01 1
804 91 91 VAL HG2 H 0.78 0.01 1
805 91 91 VAL C C 176.6 0.2 1
806 91 91 VAL CA C 61.0 0.2 1
807 91 91 VAL CB C 32.9 0.2 1
808 91 91 VAL N N 128.6 0.1 1
809 92 92 ILE H H 9.24 0.01 1
810 92 92 ILE HA H 4.69 0.01 1
811 92 92 ILE HB H 1.56 0.01 1
812 92 92 ILE HG12 H 1.36 0.01 2
813 92 92 ILE HG13 H 0.16 0.01 2
814 92 92 ILE HG2 H 0.55 0.01 1
815 92 92 ILE HD1 H 0.16 0.01 1
816 92 92 ILE C C 175.5 0.2 1
817 92 92 ILE CA C 60.0 0.2 1
818 92 92 ILE CB C 39.9 0.2 1
819 92 92 ILE CG1 C 27.5 0.2 1
820 92 92 ILE CG2 C 16.9 0.2 1
821 92 92 ILE CD1 C 16.9 0.2 1
822 92 92 ILE N N 129.9 0.1 1
823 93 93 GLY H H 8.70 0.01 1
824 93 93 GLY HA2 H 4.86 0.01 1
825 93 93 GLY HA3 H 3.96 0.01 1
826 93 93 GLY C C 173.0 0.2 1
827 93 93 GLY CA C 43.2 0.2 1
828 93 93 GLY N N 113.7 0.1 1
829 94 94 VAL H H 8.45 0.01 1
830 94 94 VAL HA H 4.63 0.01 1
831 94 94 VAL HB H 2.08 0.01 1
832 94 94 VAL HG1 H 0.91 0.01 1
833 94 94 VAL HG2 H 0.91 0.01 1
834 94 94 VAL C C 176.7 0.2 1
835 94 94 VAL CA C 60.0 0.2 1
836 94 94 VAL CB C 35.4 0.2 1
837 94 94 VAL CG1 C 21.3 0.2 2
838 94 94 VAL CG2 C 19.2 0.2 2
839 94 94 VAL N N 112.9 0.1 1
840 95 95 GLY H H 8.60 0.01 1
841 95 95 GLY HA2 H 3.80 0.01 1
842 95 95 GLY HA3 H 4.11 0.01 1
843 95 95 GLY CA C 45.5 0.2 1
844 95 95 GLY N N 110.4 0.1 1
845 97 97 SER HA H 4.60 0.01 1
846 97 97 SER HB2 H 4.08 0.01 2
847 97 97 SER HB3 H 3.94 0.01 2
848 97 97 SER C C 173.9 0.2 1
849 97 97 SER CA C 57.6 0.2 1
850 97 97 SER CB C 64.00 0.2 1
851 98 98 ALA H H 7.13 0.01 1
852 98 98 ALA HA H 4.26 0.01 1
853 98 98 ALA HB H 0.98 0.01 1
854 98 98 ALA C C 177.2 0.2 1
855 98 98 ALA CA C 53.4 0.2 1
856 98 98 ALA CB C 18.7 0.2 1
857 98 98 ALA N N 125.0 0.1 1
858 99 99 LEU H H 9.09 0.01 1
859 99 99 LEU HA H 4.57 0.01 1
860 99 99 LEU HB2 H 1.74 0.01 1
861 99 99 LEU HB3 H 1.74 0.01 1
862 99 99 LEU HG H 1.61 0.01 1
863 99 99 LEU HD1 H 0.88 0.01 1
864 99 99 LEU HD2 H 0.75 0.01 1
865 99 99 LEU C C 175.6 0.2 1
866 99 99 LEU CA C 54.4 0.2 1
867 99 99 LEU CB C 44.0 0.2 1
868 99 99 LEU CG C 24.3 0.2 4
869 99 99 LEU N N 125.8 0.1 1
870 100 100 THR H H 8.54 0.01 1
871 100 100 THR HA H 5.10 0.01 1
872 100 100 THR HB H 3.94 0.01 1
873 100 100 THR HG2 H 1.03 0.01 1
874 100 100 THR C C 174.2 0.2 1
875 100 100 THR CA C 61.7 0.2 1
876 100 100 THR CB C 70.0 0.2 1
877 100 100 THR CG2 C 21.8 0.2 1
878 100 100 THR N N 119.1 0.1 1
879 101 101 LEU H H 9.67 0.01 1
880 101 101 LEU HA H 4.85 0.01 1
881 101 101 LEU HB2 H 1.79 0.01 4
882 101 101 LEU HB3 H 1.79 0.01 4
883 101 101 LEU HG H 1.66 0.01 4
884 101 101 LEU HD1 H 0.90 0.01 1
885 101 101 LEU HD2 H 0.90 0.01 1
886 101 101 LEU C C 175.5 0.2 1
887 101 101 LEU CA C 53.3 0.2 1
888 101 101 LEU CB C 43.7 0.2 1
889 101 101 LEU CG C 25.8 0.2 4
890 101 101 LEU CD1 C 23.9 0.2 4
891 101 101 LEU CD2 C 23.9 0.2 4
892 101 101 LEU N N 129.1 0.1 1
893 102 102 HIS H H 8.85 0.01 1
894 102 102 HIS HA H 4.75 0.01 1
895 102 102 HIS HB2 H 3.17 0.01 2
896 102 102 HIS HB3 H 3.01 0.01 2
897 102 102 HIS HD2 H 6.43 0.01 1
898 102 102 HIS HE1 H 7.67 0.01 1
899 102 102 HIS C C 173.7 0.2 1
900 102 102 HIS CA C 56.1 0.2 1
901 102 102 HIS CB C 31.8 0.2 1
902 102 102 HIS CD2 C 117.8 0.2 1
903 102 102 HIS CE1 C 137.1 0.2 1
904 102 102 HIS N N 124.2 0.1 1
905 103 103 TRP H H 8.56 0.01 1
906 103 103 TRP HA H 4.50 0.01 1
907 103 103 TRP HB2 H 2.75 0.01 2
908 103 103 TRP HB3 H 2.63 0.01 2
909 103 103 TRP HD1 H 6.95 0.01 1
910 103 103 TRP HE1 H 10.34 0.01 1
911 103 103 TRP HE3 H 7.63 0.01 1
912 103 103 TRP HZ2 H 7.35 0.01 1
913 103 103 TRP HZ3 H 7.05 0.01 1
914 103 103 TRP HH2 H 7.07 0.01 1
915 103 103 TRP C C 171.8 0.2 1
916 103 103 TRP CA C 56.1 0.2 1
917 103 103 TRP CB C 33.2 0.2 1
918 103 103 TRP CD1 C 126.6 0.2 1
919 103 103 TRP CE3 C 121.5 0.2 1
920 103 103 TRP CZ2 C 114.9 0.2 1
921 103 103 TRP CZ3 C 124.1 0.2 1
922 103 103 TRP CH2 C 121.9 0.2 1
923 103 103 TRP N N 129.9 0.1 1
924 103 103 TRP NE1 N 129.4 0.1 1
925 104 104 PHE H H 6.33 0.01 1
926 104 104 PHE HA H 4.76 0.01 1
927 104 104 PHE HB2 H 2.53 0.01 1
928 104 104 PHE HB3 H 2.42 0.01 1
929 104 104 PHE HD1 H 6.95 0.01 1
930 104 104 PHE HD2 H 6.95 0.01 1
931 104 104 PHE HE1 H 7.17 0.01 1
932 104 104 PHE HE2 H 7.17 0.01 1
933 104 104 PHE HZ H 7.24 0.01 1
934 104 104 PHE C C 172.2 0.01 1
935 104 104 PHE CA C 55.8 0.01 1
936 104 104 PHE CB C 41.4 0.01 1
937 104 104 PHE CD1 C 131.1 0.2 1
938 104 104 PHE CD2 C 131.1 0.2 1
939 104 104 PHE CE1 C 131.6 0.2 1
940 104 104 PHE CE2 C 131.6 0.2 1
941 104 104 PHE CZ C 130.0 0.2 1
942 104 104 PHE N N 124.5 0.1 1
943 105 105 ARG H H 7.77 0.01 1
944 105 105 ARG HA H 4.34 0.01 1
945 105 105 ARG HB2 H 2.06 0.01 1
946 105 105 ARG HB3 H 2.06 0.01 1
947 105 105 ARG HG2 H 1.32 0.01 1
948 105 105 ARG HG3 H 1.73 0.01 1
949 105 105 ARG C C 175.3 0.2 1
950 105 105 ARG CA C 54.3 0.2 1
951 105 105 ARG CB C 32.0 0.2 1
952 105 105 ARG CG C 26.8 0.2 1
953 106 106 LYS H H 8.67 0.01 1
954 106 106 LYS HA H 4.07 0.01 1
955 106 106 LYS HB2 H 1.86 0.01 1
956 106 106 LYS HB3 H 1.86 0.01 1
957 106 106 LYS HG2 H 1.53 0.01 1
958 106 106 LYS HG3 H 1.53 0.01 1
959 106 106 LYS C C 175.9 . .
960 106 106 LYS CA C 56.7 0.2 1
961 106 106 LYS CB C 32.6 0.2 1
962 106 106 LYS N N 129.4 0.1 1
963 107 107 GLY H H 8.33 0.01 1
964 107 107 GLY N N 109.0 . .
965 110 110 ILE HA H 4.17 0.01 1
966 110 110 ILE HB H 1.86 0.01 1
967 110 110 ILE HG12 H 1.41 0.01 2
968 110 110 ILE HG13 H 1.15 0.01 2
969 110 110 ILE HG2 H 0.88 0.01 1
970 110 110 ILE HD1 H 0.83 0.01 1
971 110 110 ILE C C 176.7 0.2 1
972 110 110 ILE CA C 61.4 0.2 1
973 110 110 ILE CB C 38.2 0.2 1
974 110 110 ILE CG1 C 27.0 0.2 1
975 110 110 ILE CG2 C 17.5 0.2 1
976 110 110 ILE CD1 C 12.7 0.2 1
977 111 111 GLY H H 8.37 0.01 1
978 111 111 GLY HA2 H 3.90 0.01 1
979 111 111 GLY HA3 H 3.90 0.01 1
980 111 111 GLY C C 173.1 0.2 1
981 111 111 GLY CA C 45.2 0.2 1
982 111 111 GLY N N 113.4 0.2 1
983 112 112 LYS H H 7.74 0.01 1
984 112 112 LYS HA H 4.15 0.01 1
985 112 112 LYS HB2 H 1.81 0.01 2
986 112 112 LYS HB3 H 1.67 0.01 2
987 112 112 LYS HG2 H 1.34 0.01 1
988 112 112 LYS HG3 H 1.34 0.01 1
989 112 112 LYS HD2 H 1.81 0.01 2
990 112 112 LYS HD3 H 1.66 0.01 2
991 112 112 LYS HE2 H 2.95 0.01 1
992 112 112 LYS HE3 H 2.95 0.01 1
993 112 112 LYS CA C 57.5 0.2 1
994 112 112 LYS CB C 33.56 0.2 1
995 112 112 LYS CG C 24.6 0.2 1
996 112 112 LYS N N 126.0 0.1 1
stop_
loop_
_Atom_shift_assign_ID_ambiguity
6
'6,6,7,7,7'
'398,399,400,401,402,402,404,405'
'496,497,500,501'
'679,680'
'787,788,789,790,791,791,864'
'877,878,879,885,886,887'
stop_
save_