data_18352
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Solution NMR Structure of CASP8-associated protein 2 from Homo sapiens, Northeast Structural Genomics Consortium (NESG) Target HR8150A
;
_BMRB_accession_number 18352
_BMRB_flat_file_name bmr18352.str
_Entry_type original
_Submission_date 2012-03-27
_Accession_date 2012-03-27
_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 Pulavarti 'Surya V.S.R.K' . .
2 Sathyamoorthy Bharathwaj . .
3 Eletsky Alex . .
4 Sukumaran Dinesh K. .
5 Lee Dan . .
6 Kohan Eitan . .
7 Janjua Haleema . .
8 Xiao Rong . .
9 Acton Thomas B. .
10 Everett John K. .
11 Montelione Guy . .
12 Szyperski Thomas . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 433
"13C chemical shifts" 308
"15N chemical shifts" 70
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2012-04-30 original author .
stop_
save_
#############################
# Citation for this entry #
#############################
save_citations
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'Solution NMR Structure of CASP8-associated protein 2 from Homo sapiens, Northeast Structural Genomics Consortium (NESG) Target HR8150A'
_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 Pulavarti 'Surya V.S.R.K' . .
2 Sathyamoorthy Bharathwaj . .
3 Eletsky Alex . .
4 Sukumaran Dinesh K. .
5 Lee Dan . .
6 Kohan Eitan . .
7 Janjua Haleema . .
8 Xiao Rong . .
9 Acton Thomas B. .
10 Everett John K. .
11 Montelione Guy . .
12 Szyperski Thomas . .
stop_
_Journal_abbreviation 'To be published'
_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 HR8150A
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
HR8150A $HR8150A
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_HR8150A
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common HR8150A
_Molecular_mass 8267.851
_Mol_thiol_state 'all free'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 70
_Mol_residue_sequence
;
SHMKNVIKKKGEIIILWTRN
DDRVILLECQKRGPSSKTFA
YLAAKLDKNPNQVSERFQQL
MKLFEKSKCR
;
loop_
_Residue_seq_code
_Residue_label
1 SER 2 HIS 3 MET 4 LYS 5 ASN
6 VAL 7 ILE 8 LYS 9 LYS 10 LYS
11 GLY 12 GLU 13 ILE 14 ILE 15 ILE
16 LEU 17 TRP 18 THR 19 ARG 20 ASN
21 ASP 22 ASP 23 ARG 24 VAL 25 ILE
26 LEU 27 LEU 28 GLU 29 CYS 30 GLN
31 LYS 32 ARG 33 GLY 34 PRO 35 SER
36 SER 37 LYS 38 THR 39 PHE 40 ALA
41 TYR 42 LEU 43 ALA 44 ALA 45 LYS
46 LEU 47 ASP 48 LYS 49 ASN 50 PRO
51 ASN 52 GLN 53 VAL 54 SER 55 GLU
56 ARG 57 PHE 58 GLN 59 GLN 60 LEU
61 MET 62 LYS 63 LEU 64 PHE 65 GLU
66 LYS 67 SER 68 LYS 69 CYS 70 ARG
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2012-05-27
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
DBJ BAA92067 "unnamed protein product [Homo sapiens]" 95.71 454 97.01 97.01 1.14e-36
DBJ BAA92553 "KIAA1315 protein [Homo sapiens]" 95.71 1981 97.01 97.01 2.51e-35
DBJ BAG10450 "CASP8-associated protein 2 [synthetic construct]" 95.71 1981 97.01 97.01 2.51e-35
GB AAD45157 "FLASH [Homo sapiens]" 95.71 1269 97.01 97.01 2.28e-35
GB AAD45537 "FLASH homolog RIP25 [Homo sapiens]" 95.71 1982 97.01 97.01 2.40e-35
GB AAF03367 "FLASH [Homo sapiens]" 95.71 1982 97.01 97.01 2.54e-35
GB AAH42577 "CASP8AP2 protein [Homo sapiens]" 95.71 368 97.01 97.01 6.33e-37
GB AAI32829 "Caspase 8 associated protein 2 [Homo sapiens]" 95.71 1982 97.01 97.01 2.54e-35
REF NP_001131139 "CASP8-associated protein 2 [Homo sapiens]" 95.71 1982 97.01 97.01 2.54e-35
REF NP_001131140 "CASP8-associated protein 2 [Homo sapiens]" 95.71 1982 97.01 97.01 2.54e-35
REF NP_036247 "CASP8-associated protein 2 [Homo sapiens]" 95.71 1982 97.01 97.01 2.54e-35
REF XP_001159871 "PREDICTED: CASP8-associated protein 2 isoform 1 [Pan troglodytes]" 95.71 1982 97.01 97.01 2.31e-35
REF XP_001159913 "PREDICTED: CASP8-associated protein 2 isoform 2 [Pan troglodytes]" 95.71 1982 97.01 97.01 2.31e-35
SP Q9UKL3 "RecName: Full=CASP8-associated protein 2; AltName: Full=FLICE-associated huge protein" 95.71 1982 97.01 97.01 2.54e-35
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
_Gene_mnemonic
$HR8150A Humans 9606 Eukaryota Metazoa Homo sapiens CASP8AP2
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
$HR8150A 'recombinant technology' . Escherichia coli BL21(DE3)pMgK pET15Avi6HT_NESG
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type solution
_Details '0.75 mM HR8150A.006, 90% H2O/10% D2O'
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$HR8150A 0.75 mM '[U-100% 13C; U-100% 15N]'
NaN3 0.02 % 'natural abundance'
DTT 10 mM 'natural abundance'
CaCL2 5 mM 'natural abundance'
NaCL 100 mM 'natural abundance'
'Proteinase Inhibitors' 1 x 'natural abundance'
'MES pH 6.5' 20 mM 'natural abundance'
D2O 10 % 'natural abundance'
DSS 50 uM 'natural abundance'
H2O 90 % 'natural abundance'
stop_
save_
save_sample_2
_Saveframe_category sample
_Sample_type solution
_Details '0.17 mM HR8150A.008, 90% H2O/10% D2O'
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$HR8150A 0.17 mM '[U-5% 13C; U-100% 15N]'
NaN3 0.02 % 'natural abundance'
DTT 10 mM 'natural abundance'
CaCL2 5 mM 'natural abundance'
NaCL 100 mM 'natural abundance'
'Proteinase Inhibitors' 1 x 'natural abundance'
'MES pH 6.5' 20 mM 'natural abundance'
D2O 10 % 'natural abundance'
DSS 50 uM 'natural abundance'
H2O 90 % 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_CNS
_Saveframe_category software
_Name CNS
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Brunger, Adams, Clore, Gros, Nilges and Read' . .
stop_
loop_
_Task
'refinement,structure solution,geometry optimization'
stop_
_Details .
save_
save_CYANA
_Saveframe_category software
_Name CYANA
_Version 3.0
loop_
_Vendor
_Address
_Electronic_address
'Guntert, Mumenthaler and Wuthrich' . .
stop_
loop_
_Task
'refinement,geometry optimization,structure solution'
stop_
_Details .
save_
save_AutoStructure
_Saveframe_category software
_Name AutoStructure
_Version 2.1
loop_
_Vendor
_Address
_Electronic_address
'Huang, Tejero, Powers and Montelione' . .
stop_
loop_
_Task
refinement
stop_
_Details .
save_
save_AutoAssign
_Saveframe_category software
_Name AutoAssign
_Version 2.1
loop_
_Vendor
_Address
_Electronic_address
'Zimmerman, Moseley, Kulikowski and Montelione' . .
stop_
loop_
_Task
'chemical shift assignment'
stop_
_Details .
save_
save_PROSA
_Saveframe_category software
_Name PROSA
_Version .
loop_
_Vendor
_Address
_Electronic_address
Guntert . .
stop_
loop_
_Task
processing
stop_
_Details .
save_
save_CSI
_Saveframe_category software
_Name CSI
_Version .
loop_
_Vendor
_Address
_Electronic_address
'(CSI) Wishart and Sykes' . .
stop_
loop_
_Task
'Secondary structure information'
stop_
_Details .
save_
save_VNMRJ
_Saveframe_category software
_Name VNMRJ
_Version .
loop_
_Vendor
_Address
_Electronic_address
Varian . .
stop_
loop_
_Task
collection
stop_
_Details .
save_
save_TALOS+
_Saveframe_category software
_Name TALOS+
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Shen, Cornilescu, Delaglio and Bax' . .
stop_
loop_
_Task
'geometry optimization'
stop_
_Details .
save_
save_PSVS
_Saveframe_category software
_Name PSVS
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Bhattacharya, Montelione' . .
stop_
loop_
_Task
'structure validation'
stop_
_Details .
save_
save_CARA
_Saveframe_category software
_Name CARA
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Keller and Wuthrich' . .
stop_
loop_
_Task
'chemical shift assignment'
'data analysis'
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model INOVA
_Field_strength 600
_Details .
save_
save_spectrometer_2
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model INOVA
_Field_strength 750
_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_2D_1H-13C_HSQC_alipahtic_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC alipahtic'
_Sample_label $sample_1
save_
save_3D_HNCO_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCO'
_Sample_label $sample_1
save_
save_3D_HN(CA)CO_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HN(CA)CO'
_Sample_label $sample_1
save_
save_(4,3)D_GFT-HNCACBCA_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '(4,3)D GFT-HNCACBCA'
_Sample_label $sample_1
save_
save_(4,3)D_GFT-CBCACA(CO)NHN_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '(4,3)D GFT-CBCACA(CO)NHN'
_Sample_label $sample_1
save_
save_3D_HBHA(CO)NH_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HBHA(CO)NH'
_Sample_label $sample_1
save_
save_3D_HCCH-TOCSY_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HCCH-TOCSY'
_Sample_label $sample_1
save_
save_3D_H(CCO)NH-TOCSY_9
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D H(CCO)NH-TOCSY'
_Sample_label $sample_1
save_
save_3D_HCCH-COSY-ali_10
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HCCH-COSY-ali'
_Sample_label $sample_1
save_
save_3D_HCCH-COSY-aro_11
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HCCH-COSY-aro'
_Sample_label $sample_1
save_
save_2D_1H-15N_HSQC_(Wide_range)_12
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC (Wide range)'
_Sample_label $sample_1
save_
save_1D_Proton_13
_Saveframe_category NMR_applied_experiment
_Experiment_name '1D Proton'
_Sample_label $sample_1
save_
save_3D_simutaneous_13C-aromatic,13C-aliphatic,15N_edited_1H-1H_NOESY_14
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY'
_Sample_label $sample_1
save_
save_2D_1H-13C(CT-27ms)_HSQC_aliphatic_15
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C(CT-27ms) HSQC aliphatic'
_Sample_label $sample_1
save_
save_2D_1H-13C(CT-16ms)_HSQC_aromatic_16
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C(CT-16ms) HSQC aromatic'
_Sample_label $sample_1
save_
save_2D_1H-13C_HSQC_aromatic_17
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC aromatic'
_Sample_label $sample_1
save_
save_2D_1H-13C(CT-28ms)_HSQC_aliphatic_18
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C(CT-28ms) HSQC aliphatic'
_Sample_label $sample_2
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH 6.5 . 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000
DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530
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 simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY'
'2D 1H-13C(CT-27ms) HSQC aliphatic'
'2D 1H-13C(CT-16ms) HSQC aromatic'
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 HR8150A
_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 5 5 ASN HA H 4.682 0.020 1
2 5 5 ASN HB2 H 2.734 0.020 1
3 5 5 ASN HB3 H 2.734 0.020 1
4 5 5 ASN HD21 H 6.892 0.020 2
5 5 5 ASN HD22 H 7.582 0.020 2
6 5 5 ASN C C 174.605 0.400 1
7 5 5 ASN CA C 53.170 0.400 1
8 5 5 ASN CB C 38.729 0.400 1
9 5 5 ASN ND2 N 112.781 0.400 1
10 6 6 VAL H H 8.054 0.020 1
11 6 6 VAL HA H 4.100 0.020 1
12 6 6 VAL HB H 2.035 0.020 1
13 6 6 VAL HG1 H 0.885 0.020 1
14 6 6 VAL HG2 H 0.903 0.020 1
15 6 6 VAL C C 175.810 0.400 1
16 6 6 VAL CA C 62.194 0.400 1
17 6 6 VAL CB C 32.594 0.400 1
18 6 6 VAL CG1 C 20.971 0.400 1
19 6 6 VAL CG2 C 20.599 0.400 1
20 6 6 VAL N N 120.809 0.400 1
21 7 7 ILE H H 8.261 0.020 1
22 7 7 ILE HA H 4.137 0.020 1
23 7 7 ILE HB H 1.799 0.020 1
24 7 7 ILE HG12 H 1.459 0.020 2
25 7 7 ILE HG13 H 1.167 0.020 2
26 7 7 ILE HG2 H 0.814 0.020 1
27 7 7 ILE HD1 H 0.817 0.020 1
28 7 7 ILE C C 175.970 0.400 1
29 7 7 ILE CA C 60.739 0.400 1
30 7 7 ILE CB C 38.439 0.400 1
31 7 7 ILE CG1 C 27.219 0.400 1
32 7 7 ILE CG2 C 17.240 0.400 1
33 7 7 ILE CD1 C 12.468 0.400 1
34 7 7 ILE N N 125.767 0.400 1
35 8 8 LYS H H 8.383 0.020 1
36 8 8 LYS HA H 4.315 0.020 1
37 8 8 LYS HB2 H 1.712 0.020 1
38 8 8 LYS HB3 H 1.712 0.020 1
39 8 8 LYS HG2 H 1.550 0.020 1
40 8 8 LYS HG3 H 1.550 0.020 1
41 8 8 LYS HD2 H 1.666 0.020 1
42 8 8 LYS HD3 H 1.666 0.020 1
43 8 8 LYS HE2 H 2.977 0.020 1
44 8 8 LYS HE3 H 2.977 0.020 1
45 8 8 LYS C C 176.190 0.400 1
46 8 8 LYS CA C 55.875 0.400 1
47 8 8 LYS CB C 33.212 0.400 1
48 8 8 LYS CG C 24.556 0.400 1
49 8 8 LYS CD C 29.013 0.400 1
50 8 8 LYS CE C 41.933 0.400 1
51 8 8 LYS N N 126.858 0.400 1
52 9 9 LYS H H 8.394 0.020 1
53 9 9 LYS HA H 4.276 0.020 1
54 9 9 LYS HB2 H 1.770 0.020 2
55 9 9 LYS HB3 H 1.703 0.020 2
56 9 9 LYS HG2 H 1.425 0.020 1
57 9 9 LYS HG3 H 1.425 0.020 1
58 9 9 LYS HD2 H 1.534 0.020 1
59 9 9 LYS HD3 H 1.534 0.020 1
60 9 9 LYS HE2 H 3.004 0.020 1
61 9 9 LYS HE3 H 3.004 0.020 1
62 9 9 LYS C C 176.382 0.400 1
63 9 9 LYS CA C 55.983 0.400 1
64 9 9 LYS CB C 33.182 0.400 1
65 9 9 LYS CG C 24.587 0.400 1
66 9 9 LYS CD C 28.997 0.400 1
67 9 9 LYS CE C 41.958 0.400 1
68 9 9 LYS N N 123.748 0.400 1
69 10 10 LYS H H 8.462 0.020 1
70 10 10 LYS HA H 4.237 0.020 1
71 10 10 LYS HB2 H 1.800 0.020 1
72 10 10 LYS HB3 H 1.800 0.020 1
73 10 10 LYS HG2 H 1.418 0.020 1
74 10 10 LYS HG3 H 1.418 0.020 1
75 10 10 LYS HD2 H 1.796 0.020 1
76 10 10 LYS HD3 H 1.796 0.020 1
77 10 10 LYS HE2 H 3.028 0.020 1
78 10 10 LYS HE3 H 3.028 0.020 1
79 10 10 LYS C C 177.059 0.400 1
80 10 10 LYS CA C 57.044 0.400 1
81 10 10 LYS CB C 32.833 0.400 1
82 10 10 LYS CG C 24.556 0.400 1
83 10 10 LYS CD C 28.925 0.400 1
84 10 10 LYS CE C 41.929 0.400 1
85 10 10 LYS N N 123.700 0.400 1
86 11 11 GLY H H 8.471 0.020 1
87 11 11 GLY HA2 H 3.927 0.020 1
88 11 11 GLY HA3 H 3.927 0.020 1
89 11 11 GLY C C 173.782 0.400 1
90 11 11 GLY CA C 45.159 0.400 1
91 11 11 GLY N N 110.533 0.400 1
92 12 12 GLU H H 8.120 0.020 1
93 12 12 GLU HA H 4.305 0.020 1
94 12 12 GLU HB2 H 1.999 0.020 2
95 12 12 GLU HB3 H 1.895 0.020 2
96 12 12 GLU HG2 H 2.198 0.020 2
97 12 12 GLU HG3 H 2.384 0.020 2
98 12 12 GLU C C 176.120 0.400 1
99 12 12 GLU CA C 56.174 0.400 1
100 12 12 GLU CB C 30.436 0.400 1
101 12 12 GLU CG C 36.029 0.400 1
102 12 12 GLU N N 120.874 0.400 1
103 13 13 ILE H H 8.263 0.020 1
104 13 13 ILE HA H 4.127 0.020 1
105 13 13 ILE HB H 1.788 0.020 1
106 13 13 ILE HG12 H 1.460 0.020 2
107 13 13 ILE HG13 H 1.164 0.020 2
108 13 13 ILE HG2 H 0.840 0.020 1
109 13 13 ILE HD1 H 0.826 0.020 1
110 13 13 ILE C C 175.760 0.400 1
111 13 13 ILE CA C 60.951 0.400 1
112 13 13 ILE CB C 38.568 0.400 1
113 13 13 ILE CG1 C 27.255 0.400 1
114 13 13 ILE CG2 C 17.229 0.400 1
115 13 13 ILE CD1 C 12.801 0.400 1
116 13 13 ILE N N 123.071 0.400 1
117 14 14 ILE H H 8.268 0.020 1
118 14 14 ILE HA H 4.154 0.020 1
119 14 14 ILE HB H 1.786 0.020 1
120 14 14 ILE HG12 H 1.465 0.020 2
121 14 14 ILE HG13 H 1.158 0.020 2
122 14 14 ILE HG2 H 0.816 0.020 1
123 14 14 ILE HD1 H 0.837 0.020 1
124 14 14 ILE C C 175.541 0.400 1
125 14 14 ILE CA C 60.489 0.400 1
126 14 14 ILE CB C 38.654 0.400 1
127 14 14 ILE CG1 C 27.294 0.400 1
128 14 14 ILE CG2 C 17.293 0.400 1
129 14 14 ILE CD1 C 12.520 0.400 1
130 14 14 ILE N N 126.880 0.400 1
131 15 15 ILE H H 8.308 0.020 1
132 15 15 ILE HA H 3.943 0.020 1
133 15 15 ILE HB H 1.638 0.020 1
134 15 15 ILE HG12 H 1.073 0.020 2
135 15 15 ILE HG13 H 1.274 0.020 2
136 15 15 ILE HG2 H 0.186 0.020 1
137 15 15 ILE HD1 H 0.699 0.020 1
138 15 15 ILE C C 174.881 0.400 1
139 15 15 ILE CA C 59.885 0.400 1
140 15 15 ILE CB C 38.226 0.400 1
141 15 15 ILE CG1 C 26.945 0.400 1
142 15 15 ILE CG2 C 16.679 0.400 1
143 15 15 ILE CD1 C 12.213 0.400 1
144 15 15 ILE N N 127.307 0.400 1
145 16 16 LEU H H 8.193 0.020 1
146 16 16 LEU HA H 4.359 0.020 1
147 16 16 LEU HB2 H 1.454 0.020 2
148 16 16 LEU HB3 H 1.353 0.020 2
149 16 16 LEU HG H 1.373 0.020 1
150 16 16 LEU HD1 H 0.836 0.020 1
151 16 16 LEU HD2 H 0.777 0.020 1
152 16 16 LEU C C 175.641 0.400 1
153 16 16 LEU CA C 54.228 0.400 1
154 16 16 LEU CB C 42.179 0.400 1
155 16 16 LEU CG C 26.887 0.400 1
156 16 16 LEU CD1 C 24.654 0.400 1
157 16 16 LEU CD2 C 23.688 0.400 1
158 16 16 LEU N N 128.303 0.400 1
159 17 17 TRP H H 7.960 0.020 1
160 17 17 TRP HA H 4.907 0.020 1
161 17 17 TRP HB2 H 2.946 0.020 1
162 17 17 TRP HB3 H 3.439 0.020 1
163 17 17 TRP HD1 H 7.241 0.020 1
164 17 17 TRP HE1 H 10.152 0.020 1
165 17 17 TRP HE3 H 6.819 0.020 1
166 17 17 TRP HZ2 H 7.246 0.020 1
167 17 17 TRP HZ3 H 7.734 0.020 1
168 17 17 TRP HH2 H 6.588 0.020 1
169 17 17 TRP C C 177.529 0.400 1
170 17 17 TRP CA C 55.734 0.400 1
171 17 17 TRP CB C 30.847 0.400 1
172 17 17 TRP CD1 C 127.752 0.400 1
173 17 17 TRP CE3 C 120.408 0.400 1
174 17 17 TRP CZ2 C 114.832 0.400 1
175 17 17 TRP CZ3 C 120.853 0.400 1
176 17 17 TRP CH2 C 121.443 0.400 1
177 17 17 TRP N N 123.748 0.400 1
178 17 17 TRP NE1 N 129.261 0.400 1
179 18 18 THR H H 9.618 0.020 1
180 18 18 THR HA H 4.674 0.020 1
181 18 18 THR HB H 4.744 0.020 1
182 18 18 THR HG1 H 5.205 0.020 1
183 18 18 THR HG2 H 1.337 0.020 1
184 18 18 THR C C 175.101 0.400 1
185 18 18 THR CA C 60.167 0.400 1
186 18 18 THR CB C 71.688 0.400 1
187 18 18 THR CG2 C 21.633 0.400 1
188 18 18 THR N N 117.083 0.400 1
189 19 19 ARG H H 8.812 0.020 1
190 19 19 ARG HA H 4.201 0.020 1
191 19 19 ARG HB2 H 1.910 0.020 2
192 19 19 ARG HB3 H 1.965 0.020 2
193 19 19 ARG HG2 H 1.810 0.020 1
194 19 19 ARG HG3 H 1.810 0.020 1
195 19 19 ARG HD2 H 3.302 0.020 1
196 19 19 ARG HD3 H 3.302 0.020 1
197 19 19 ARG C C 179.477 0.400 1
198 19 19 ARG CA C 59.212 0.400 1
199 19 19 ARG CB C 29.571 0.400 1
200 19 19 ARG CG C 27.149 0.400 1
201 19 19 ARG CD C 43.241 0.400 1
202 19 19 ARG N N 119.880 0.400 1
203 20 20 ASN H H 8.263 0.020 1
204 20 20 ASN HA H 4.464 0.020 1
205 20 20 ASN HB2 H 2.770 0.020 2
206 20 20 ASN HB3 H 2.726 0.020 2
207 20 20 ASN HD21 H 7.062 0.020 2
208 20 20 ASN HD22 H 7.960 0.020 2
209 20 20 ASN C C 176.730 0.400 1
210 20 20 ASN CA C 56.625 0.400 1
211 20 20 ASN CB C 38.685 0.400 1
212 20 20 ASN N N 117.096 0.400 1
213 20 20 ASN ND2 N 115.353 0.400 1
214 21 21 ASP H H 7.959 0.020 1
215 21 21 ASP HA H 4.294 0.020 1
216 21 21 ASP HB2 H 2.894 0.020 1
217 21 21 ASP HB3 H 3.466 0.020 1
218 21 21 ASP C C 177.509 0.400 1
219 21 21 ASP CA C 57.921 0.400 1
220 21 21 ASP CB C 41.745 0.400 1
221 21 21 ASP N N 121.000 0.400 1
222 22 22 ASP H H 7.829 0.020 1
223 22 22 ASP HA H 4.202 0.020 1
224 22 22 ASP HB2 H 2.704 0.020 2
225 22 22 ASP HB3 H 2.451 0.020 2
226 22 22 ASP C C 177.792 0.400 1
227 22 22 ASP CA C 57.188 0.400 1
228 22 22 ASP CB C 40.731 0.400 1
229 22 22 ASP N N 119.162 0.400 1
230 23 23 ARG H H 7.875 0.020 1
231 23 23 ARG HA H 3.977 0.020 1
232 23 23 ARG HB2 H 2.001 0.020 2
233 23 23 ARG HB3 H 2.040 0.020 2
234 23 23 ARG HG2 H 1.615 0.020 2
235 23 23 ARG HG3 H 1.803 0.020 2
236 23 23 ARG HD2 H 3.307 0.020 2
237 23 23 ARG HD3 H 3.230 0.020 2
238 23 23 ARG C C 178.937 0.400 1
239 23 23 ARG CA C 59.487 0.400 1
240 23 23 ARG CB C 30.255 0.400 1
241 23 23 ARG CG C 27.393 0.400 1
242 23 23 ARG CD C 43.421 0.400 1
243 23 23 ARG N N 118.505 0.400 1
244 24 24 VAL H H 8.092 0.020 1
245 24 24 VAL HA H 3.738 0.020 1
246 24 24 VAL HB H 2.352 0.020 1
247 24 24 VAL HG1 H 1.010 0.020 1
248 24 24 VAL HG2 H 1.142 0.020 1
249 24 24 VAL C C 177.958 0.400 1
250 24 24 VAL CA C 66.544 0.400 1
251 24 24 VAL CB C 31.633 0.400 1
252 24 24 VAL CG1 C 21.267 0.400 1
253 24 24 VAL CG2 C 23.416 0.400 1
254 24 24 VAL N N 120.236 0.400 1
255 25 25 ILE H H 8.480 0.020 1
256 25 25 ILE HA H 3.725 0.020 1
257 25 25 ILE HB H 1.973 0.020 1
258 25 25 ILE HG12 H 0.745 0.020 2
259 25 25 ILE HG13 H 2.168 0.020 2
260 25 25 ILE HG2 H 0.917 0.020 1
261 25 25 ILE HD1 H 0.601 0.020 1
262 25 25 ILE C C 178.128 0.400 1
263 25 25 ILE CA C 65.965 0.400 1
264 25 25 ILE CB C 38.353 0.400 1
265 25 25 ILE CG1 C 29.974 0.400 1
266 25 25 ILE CG2 C 17.280 0.400 1
267 25 25 ILE CD1 C 13.788 0.400 1
268 25 25 ILE N N 119.708 0.400 1
269 26 26 LEU H H 8.213 0.020 1
270 26 26 LEU HA H 4.053 0.020 1
271 26 26 LEU HB2 H 1.489 0.020 2
272 26 26 LEU HB3 H 1.885 0.020 2
273 26 26 LEU HG H 1.858 0.020 1
274 26 26 LEU HD1 H 0.870 0.020 1
275 26 26 LEU HD2 H 0.871 0.020 1
276 26 26 LEU C C 179.856 0.400 1
277 26 26 LEU CA C 58.503 0.400 1
278 26 26 LEU CB C 41.664 0.400 1
279 26 26 LEU CG C 26.692 0.400 1
280 26 26 LEU CD1 C 25.528 0.400 1
281 26 26 LEU CD2 C 22.887 0.400 1
282 26 26 LEU N N 118.106 0.400 1
283 27 27 LEU H H 8.457 0.020 1
284 27 27 LEU HA H 4.124 0.020 1
285 27 27 LEU HB2 H 1.866 0.020 2
286 27 27 LEU HB3 H 1.735 0.020 2
287 27 27 LEU HG H 1.715 0.020 1
288 27 27 LEU HD1 H 0.918 0.020 1
289 27 27 LEU HD2 H 0.894 0.020 1
290 27 27 LEU C C 180.276 0.400 1
291 27 27 LEU CA C 58.344 0.400 1
292 27 27 LEU CB C 42.324 0.400 1
293 27 27 LEU CG C 26.912 0.400 1
294 27 27 LEU CD1 C 24.489 0.400 1
295 27 27 LEU CD2 C 23.141 0.400 1
296 27 27 LEU N N 119.890 0.400 1
297 28 28 GLU H H 8.695 0.020 1
298 28 28 GLU HA H 4.390 0.020 1
299 28 28 GLU HB2 H 2.146 0.020 2
300 28 28 GLU HB3 H 1.970 0.020 2
301 28 28 GLU HG2 H 2.282 0.020 2
302 28 28 GLU HG3 H 2.650 0.020 2
303 28 28 GLU C C 180.076 0.400 1
304 28 28 GLU CA C 58.630 0.400 1
305 28 28 GLU CB C 29.184 0.400 1
306 28 28 GLU CG C 35.665 0.400 1
307 28 28 GLU N N 117.423 0.400 1
308 29 29 CYS H H 8.306 0.020 1
309 29 29 CYS HA H 3.783 0.020 1
310 29 29 CYS HB2 H 2.003 0.020 2
311 29 29 CYS HB3 H 2.918 0.020 2
312 29 29 CYS C C 177.449 0.400 1
313 29 29 CYS CA C 64.520 0.400 1
314 29 29 CYS CB C 27.385 0.400 1
315 29 29 CYS N N 116.367 0.400 1
316 30 30 GLN H H 7.972 0.020 1
317 30 30 GLN HA H 4.097 0.020 1
318 30 30 GLN HB2 H 2.299 0.020 2
319 30 30 GLN HB3 H 2.200 0.020 2
320 30 30 GLN HG2 H 2.348 0.020 2
321 30 30 GLN HG3 H 2.549 0.020 2
322 30 30 GLN HE21 H 6.683 0.020 2
323 30 30 GLN HE22 H 7.335 0.020 2
324 30 30 GLN C C 177.649 0.400 1
325 30 30 GLN CA C 58.988 0.400 1
326 30 30 GLN CB C 28.327 0.400 1
327 30 30 GLN CG C 34.153 0.400 1
328 30 30 GLN N N 119.841 0.400 1
329 30 30 GLN NE2 N 110.593 0.400 1
330 31 31 LYS H H 7.884 0.020 1
331 31 31 LYS HA H 4.083 0.020 1
332 31 31 LYS HB2 H 1.815 0.020 2
333 31 31 LYS HB3 H 1.890 0.020 2
334 31 31 LYS HG2 H 1.578 0.020 1
335 31 31 LYS HG3 H 1.578 0.020 1
336 31 31 LYS HD2 H 1.645 0.020 1
337 31 31 LYS HD3 H 1.645 0.020 1
338 31 31 LYS HE2 H 2.936 0.020 1
339 31 31 LYS HE3 H 2.936 0.020 1
340 31 31 LYS C C 178.328 0.400 1
341 31 31 LYS CA C 59.030 0.400 1
342 31 31 LYS CB C 33.717 0.400 1
343 31 31 LYS CG C 24.802 0.400 1
344 31 31 LYS CD C 28.939 0.400 1
345 31 31 LYS CE C 42.035 0.400 1
346 31 31 LYS N N 117.792 0.400 1
347 32 32 ARG H H 8.451 0.020 1
348 32 32 ARG HA H 4.296 0.020 1
349 32 32 ARG HB2 H 1.708 0.020 2
350 32 32 ARG HB3 H 1.866 0.020 2
351 32 32 ARG HG2 H 1.924 0.020 1
352 32 32 ARG HG3 H 1.924 0.020 1
353 32 32 ARG HD2 H 2.972 0.020 2
354 32 32 ARG HD3 H 2.830 0.020 2
355 32 32 ARG C C 177.749 0.400 1
356 32 32 ARG CA C 56.278 0.400 1
357 32 32 ARG CB C 32.826 0.400 1
358 32 32 ARG CG C 28.263 0.400 1
359 32 32 ARG CD C 43.423 0.400 1
360 32 32 ARG N N 114.469 0.400 1
361 33 33 GLY H H 7.296 0.020 1
362 33 33 GLY HA2 H 4.216 0.020 2
363 33 33 GLY HA3 H 4.082 0.020 2
364 33 33 GLY C C 172.133 0.400 1
365 33 33 GLY CA C 43.094 0.400 1
366 33 33 GLY N N 109.756 0.400 1
367 34 34 PRO HA H 3.902 0.020 1
368 34 34 PRO HB2 H 2.055 0.020 2
369 34 34 PRO HB3 H 1.136 0.020 2
370 34 34 PRO HG2 H 2.042 0.020 2
371 34 34 PRO HG3 H 2.082 0.020 2
372 34 34 PRO HD2 H 3.622 0.020 2
373 34 34 PRO HD3 H 3.549 0.020 2
374 34 34 PRO C C 174.202 0.400 1
375 34 34 PRO CA C 62.176 0.400 1
376 34 34 PRO CB C 29.573 0.400 1
377 34 34 PRO CG C 27.299 0.400 1
378 34 34 PRO CD C 49.714 0.400 1
379 35 35 SER H H 6.939 0.020 1
380 35 35 SER HA H 4.496 0.020 1
381 35 35 SER HB2 H 3.885 0.020 2
382 35 35 SER HB3 H 4.111 0.020 2
383 35 35 SER C C 173.907 0.400 1
384 35 35 SER CA C 56.261 0.400 1
385 35 35 SER CB C 65.741 0.400 1
386 35 35 SER N N 116.825 0.400 1
387 36 36 SER HB2 H 4.287 0.020 2
388 36 36 SER HB3 H 4.015 0.020 2
389 36 36 SER CB C 62.302 0.400 1
390 37 37 LYS HA H 4.127 0.020 1
391 37 37 LYS HB2 H 1.760 0.020 1
392 37 37 LYS HB3 H 1.760 0.020 1
393 37 37 LYS HG2 H 1.533 0.020 1
394 37 37 LYS HG3 H 1.533 0.020 1
395 37 37 LYS HD2 H 1.664 0.020 1
396 37 37 LYS HD3 H 1.664 0.020 1
397 37 37 LYS HE2 H 2.975 0.020 1
398 37 37 LYS HE3 H 2.975 0.020 1
399 37 37 LYS C C 179.297 0.400 1
400 37 37 LYS CA C 59.672 0.400 1
401 37 37 LYS CB C 32.134 0.400 1
402 37 37 LYS CG C 24.992 0.400 1
403 37 37 LYS CD C 28.990 0.400 1
404 37 37 LYS CE C 42.030 0.400 1
405 38 38 THR H H 7.852 0.020 1
406 38 38 THR HA H 3.816 0.020 1
407 38 38 THR HB H 3.915 0.020 1
408 38 38 THR HG1 H 5.133 0.020 1
409 38 38 THR HG2 H 0.936 0.020 1
410 38 38 THR C C 176.640 0.400 1
411 38 38 THR CA C 65.953 0.400 1
412 38 38 THR CB C 68.200 0.400 1
413 38 38 THR CG2 C 24.217 0.400 1
414 38 38 THR N N 121.173 0.400 1
415 39 39 PHE H H 8.462 0.020 1
416 39 39 PHE HA H 4.560 0.020 1
417 39 39 PHE HB2 H 3.082 0.020 1
418 39 39 PHE HB3 H 3.336 0.020 1
419 39 39 PHE HD1 H 6.984 0.020 1
420 39 39 PHE HD2 H 6.984 0.020 1
421 39 39 PHE HE1 H 6.930 0.020 1
422 39 39 PHE HE2 H 6.930 0.020 1
423 39 39 PHE C C 177.858 0.400 1
424 39 39 PHE CA C 60.124 0.400 1
425 39 39 PHE CB C 36.875 0.400 1
426 39 39 PHE CD1 C 130.444 0.400 1
427 39 39 PHE CD2 C 130.444 0.400 1
428 39 39 PHE CE1 C 129.473 0.400 1
429 39 39 PHE CE2 C 129.473 0.400 1
430 39 39 PHE N N 120.581 0.400 1
431 40 40 ALA H H 8.348 0.020 1
432 40 40 ALA HA H 4.187 0.020 1
433 40 40 ALA HB H 1.623 0.020 1
434 40 40 ALA C C 180.276 0.400 1
435 40 40 ALA CA C 55.646 0.400 1
436 40 40 ALA CB C 17.627 0.400 1
437 40 40 ALA N N 122.682 0.400 1
438 41 41 TYR H H 7.949 0.020 1
439 41 41 TYR HA H 4.337 0.020 1
440 41 41 TYR HB2 H 3.233 0.020 2
441 41 41 TYR HB3 H 3.303 0.020 2
442 41 41 TYR HD1 H 7.010 0.020 1
443 41 41 TYR HD2 H 7.010 0.020 1
444 41 41 TYR HE1 H 6.661 0.020 1
445 41 41 TYR HE2 H 6.661 0.020 1
446 41 41 TYR C C 177.958 0.400 1
447 41 41 TYR CA C 60.896 0.400 1
448 41 41 TYR CB C 37.802 0.400 1
449 41 41 TYR CD1 C 132.616 0.400 1
450 41 41 TYR CD2 C 132.616 0.400 1
451 41 41 TYR CE1 C 117.857 0.400 1
452 41 41 TYR CE2 C 117.857 0.400 1
453 41 41 TYR N N 122.330 0.400 1
454 42 42 LEU H H 8.634 0.020 1
455 42 42 LEU HA H 3.672 0.020 1
456 42 42 LEU HB2 H 2.251 0.020 1
457 42 42 LEU HB3 H 1.301 0.020 1
458 42 42 LEU HG H 1.909 0.020 1
459 42 42 LEU HD1 H 1.037 0.020 1
460 42 42 LEU HD2 H 0.930 0.020 1
461 42 42 LEU C C 177.938 0.400 1
462 42 42 LEU CA C 57.057 0.400 1
463 42 42 LEU CB C 44.482 0.400 1
464 42 42 LEU CG C 27.874 0.400 1
465 42 42 LEU CD1 C 27.745 0.400 1
466 42 42 LEU CD2 C 23.975 0.400 1
467 42 42 LEU N N 119.851 0.400 1
468 43 43 ALA H H 8.592 0.020 1
469 43 43 ALA HA H 3.634 0.020 1
470 43 43 ALA HB H 1.489 0.020 1
471 43 43 ALA C C 179.107 0.400 1
472 43 43 ALA CA C 55.807 0.400 1
473 43 43 ALA CB C 18.046 0.400 1
474 43 43 ALA N N 121.912 0.400 1
475 44 44 ALA H H 7.280 0.020 1
476 44 44 ALA HA H 4.249 0.020 1
477 44 44 ALA HB H 1.498 0.020 1
478 44 44 ALA C C 180.176 0.400 1
479 44 44 ALA CA C 54.382 0.400 1
480 44 44 ALA CB C 17.942 0.400 1
481 44 44 ALA N N 118.200 0.400 1
482 45 45 LYS H H 7.647 0.020 1
483 45 45 LYS HA H 4.007 0.020 1
484 45 45 LYS HB2 H 1.565 0.020 1
485 45 45 LYS HB3 H 1.677 0.020 1
486 45 45 LYS HG2 H 1.291 0.020 2
487 45 45 LYS HG3 H 1.218 0.020 2
488 45 45 LYS HD2 H 1.472 0.020 1
489 45 45 LYS HD3 H 1.472 0.020 1
490 45 45 LYS HE2 H 2.929 0.020 1
491 45 45 LYS HE3 H 2.929 0.020 1
492 45 45 LYS C C 178.078 0.400 1
493 45 45 LYS CA C 58.041 0.400 1
494 45 45 LYS CB C 32.909 0.400 1
495 45 45 LYS CG C 24.219 0.400 1
496 45 45 LYS CD C 28.681 0.400 1
497 45 45 LYS CE C 41.703 0.400 1
498 45 45 LYS N N 118.122 0.400 1
499 46 46 LEU H H 8.257 0.020 1
500 46 46 LEU HA H 4.425 0.020 1
501 46 46 LEU HB2 H 1.570 0.020 1
502 46 46 LEU HB3 H 1.667 0.020 1
503 46 46 LEU HG H 1.811 0.020 1
504 46 46 LEU HD1 H 1.000 0.020 1
505 46 46 LEU HD2 H 0.998 0.020 1
506 46 46 LEU C C 176.310 0.400 1
507 46 46 LEU CA C 54.220 0.400 1
508 46 46 LEU CB C 42.467 0.400 1
509 46 46 LEU CG C 26.887 0.400 1
510 46 46 LEU CD1 C 26.608 0.400 1
511 46 46 LEU CD2 C 21.681 0.400 1
512 46 46 LEU N N 115.024 0.400 1
513 47 47 ASP H H 7.766 0.020 1
514 47 47 ASP HA H 4.394 0.020 1
515 47 47 ASP HB2 H 3.137 0.020 2
516 47 47 ASP HB3 H 2.498 0.020 2
517 47 47 ASP C C 174.592 0.400 1
518 47 47 ASP CA C 55.299 0.400 1
519 47 47 ASP CB C 38.725 0.400 1
520 47 47 ASP N N 120.263 0.400 1
521 48 48 LYS H H 8.377 0.020 1
522 48 48 LYS HA H 4.758 0.020 1
523 48 48 LYS HB2 H 1.289 0.020 1
524 48 48 LYS HB3 H 2.063 0.020 1
525 48 48 LYS HG2 H 1.243 0.020 1
526 48 48 LYS HG3 H 1.243 0.020 1
527 48 48 LYS HD2 H 1.533 0.020 1
528 48 48 LYS HD3 H 1.533 0.020 1
529 48 48 LYS HE2 H 2.267 0.020 2
530 48 48 LYS HE3 H 1.926 0.020 2
531 48 48 LYS C C 174.721 0.400 1
532 48 48 LYS CA C 52.641 0.400 1
533 48 48 LYS CB C 37.685 0.400 1
534 48 48 LYS CG C 24.514 0.400 1
535 48 48 LYS CD C 28.745 0.400 1
536 48 48 LYS CE C 41.926 0.400 1
537 48 48 LYS N N 117.778 0.400 1
538 49 49 ASN H H 8.409 0.020 1
539 49 49 ASN HA H 5.289 0.020 1
540 49 49 ASN HB2 H 2.929 0.020 2
541 49 49 ASN HB3 H 2.774 0.020 2
542 49 49 ASN HD21 H 7.140 0.020 2
543 49 49 ASN HD22 H 7.701 0.020 2
544 49 49 ASN CA C 51.401 0.400 1
545 49 49 ASN CB C 38.666 0.400 1
546 49 49 ASN N N 117.856 0.400 1
547 49 49 ASN ND2 N 114.438 0.400 1
548 50 50 PRO HA H 4.050 0.020 1
549 50 50 PRO HB2 H 2.061 0.020 2
550 50 50 PRO HB3 H 2.288 0.020 2
551 50 50 PRO HG2 H 2.288 0.020 2
552 50 50 PRO HG3 H 1.956 0.020 2
553 50 50 PRO HD2 H 3.911 0.020 1
554 50 50 PRO HD3 H 3.911 0.020 1
555 50 50 PRO C C 177.958 0.400 1
556 50 50 PRO CA C 66.654 0.400 1
557 50 50 PRO CB C 32.104 0.400 1
558 50 50 PRO CG C 28.086 0.400 1
559 50 50 PRO CD C 50.480 0.400 1
560 51 51 ASN H H 8.505 0.020 1
561 51 51 ASN HA H 4.429 0.020 1
562 51 51 ASN HB2 H 2.826 0.020 1
563 51 51 ASN HB3 H 2.826 0.020 1
564 51 51 ASN HD21 H 6.993 0.020 2
565 51 51 ASN HD22 H 7.670 0.020 2
566 51 51 ASN C C 177.798 0.400 1
567 51 51 ASN CA C 55.983 0.400 1
568 51 51 ASN CB C 37.649 0.400 1
569 51 51 ASN N N 115.567 0.400 1
570 51 51 ASN ND2 N 113.687 0.400 1
571 52 52 GLN H H 7.869 0.020 1
572 52 52 GLN HA H 4.276 0.020 1
573 52 52 GLN HB2 H 2.695 0.020 2
574 52 52 GLN HB3 H 2.196 0.020 2
575 52 52 GLN HG2 H 2.607 0.020 1
576 52 52 GLN HG3 H 2.607 0.020 1
577 52 52 GLN HE21 H 7.694 0.020 2
578 52 52 GLN HE22 H 6.736 0.020 2
579 52 52 GLN C C 179.227 0.400 1
580 52 52 GLN CA C 58.269 0.400 1
581 52 52 GLN CB C 28.203 0.400 1
582 52 52 GLN CG C 34.310 0.400 1
583 52 52 GLN N N 119.145 0.400 1
584 52 52 GLN NE2 N 111.569 0.400 1
585 53 53 VAL H H 7.629 0.020 1
586 53 53 VAL HA H 3.562 0.020 1
587 53 53 VAL HB H 2.206 0.020 1
588 53 53 VAL HG1 H 1.080 0.020 1
589 53 53 VAL HG2 H 1.085 0.020 1
590 53 53 VAL C C 176.440 0.400 1
591 53 53 VAL CA C 66.425 0.400 1
592 53 53 VAL CB C 31.633 0.400 1
593 53 53 VAL CG1 C 23.253 0.400 1
594 53 53 VAL CG2 C 22.170 0.400 1
595 53 53 VAL N N 118.085 0.400 1
596 54 54 SER H H 7.787 0.020 1
597 54 54 SER HA H 2.854 0.020 1
598 54 54 SER HB2 H 3.097 0.020 2
599 54 54 SER HB3 H 3.344 0.020 2
600 54 54 SER C C 177.149 0.400 1
601 54 54 SER CA C 60.423 0.400 1
602 54 54 SER CB C 62.048 0.400 1
603 54 54 SER N N 114.255 0.400 1
604 55 55 GLU H H 7.772 0.020 1
605 55 55 GLU HA H 3.948 0.020 1
606 55 55 GLU HB2 H 2.044 0.020 2
607 55 55 GLU HB3 H 2.106 0.020 2
608 55 55 GLU HG2 H 2.396 0.020 2
609 55 55 GLU HG3 H 2.203 0.020 2
610 55 55 GLU C C 178.837 0.400 1
611 55 55 GLU CA C 59.002 0.400 1
612 55 55 GLU CB C 29.355 0.400 1
613 55 55 GLU CG C 36.516 0.400 1
614 55 55 GLU N N 119.888 0.400 1
615 56 56 ARG H H 7.869 0.020 1
616 56 56 ARG HA H 3.854 0.020 1
617 56 56 ARG HB2 H 1.001 0.020 1
618 56 56 ARG HB3 H 1.379 0.020 1
619 56 56 ARG HG2 H 0.818 0.020 2
620 56 56 ARG HG3 H -0.153 0.020 2
621 56 56 ARG HD2 H 2.971 0.020 2
622 56 56 ARG HD3 H 1.528 0.020 2
623 56 56 ARG C C 177.868 0.400 1
624 56 56 ARG CA C 56.623 0.400 1
625 56 56 ARG CB C 29.570 0.400 1
626 56 56 ARG CG C 23.699 0.400 1
627 56 56 ARG CD C 43.014 0.400 1
628 56 56 ARG N N 120.935 0.400 1
629 57 57 PHE H H 8.536 0.020 1
630 57 57 PHE HA H 3.936 0.020 1
631 57 57 PHE HB2 H 3.009 0.020 1
632 57 57 PHE HB3 H 3.166 0.020 1
633 57 57 PHE HD1 H 7.171 0.020 1
634 57 57 PHE HD2 H 7.171 0.020 1
635 57 57 PHE HE1 H 7.396 0.020 1
636 57 57 PHE HE2 H 7.396 0.020 1
637 57 57 PHE C C 176.230 0.400 1
638 57 57 PHE CA C 62.009 0.400 1
639 57 57 PHE CB C 38.604 0.400 1
640 57 57 PHE CG C 23.483 0.400 1
641 57 57 PHE CD1 C 131.763 0.400 1
642 57 57 PHE CD2 C 131.763 0.400 1
643 57 57 PHE CE1 C 130.993 0.400 1
644 57 57 PHE CE2 C 130.993 0.400 1
645 57 57 PHE N N 119.231 0.400 1
646 58 58 GLN H H 7.761 0.020 1
647 58 58 GLN HA H 3.623 0.020 1
648 58 58 GLN HB2 H 2.149 0.020 2
649 58 58 GLN HB3 H 2.107 0.020 2
650 58 58 GLN HG2 H 2.498 0.020 2
651 58 58 GLN HG3 H 2.605 0.020 2
652 58 58 GLN HE21 H 6.928 0.020 2
653 58 58 GLN HE22 H 7.498 0.020 2
654 58 58 GLN C C 178.968 0.400 1
655 58 58 GLN CA C 58.789 0.400 1
656 58 58 GLN CB C 28.020 0.400 1
657 58 58 GLN CG C 33.823 0.400 1
658 58 58 GLN N N 116.044 0.400 1
659 58 58 GLN NE2 N 111.953 0.400 1
660 59 59 GLN H H 7.877 0.020 1
661 59 59 GLN HA H 3.914 0.020 1
662 59 59 GLN HB2 H 2.204 0.020 2
663 59 59 GLN HB3 H 1.937 0.020 2
664 59 59 GLN HG2 H 2.355 0.020 2
665 59 59 GLN HG3 H 2.540 0.020 2
666 59 59 GLN HE21 H 7.463 0.020 2
667 59 59 GLN HE22 H 6.767 0.020 2
668 59 59 GLN C C 179.382 0.400 1
669 59 59 GLN CA C 58.776 0.400 1
670 59 59 GLN CB C 28.065 0.400 1
671 59 59 GLN CG C 33.382 0.400 1
672 59 59 GLN N N 119.201 0.400 1
673 59 59 GLN NE2 N 111.094 0.400 1
674 60 60 LEU H H 8.499 0.020 1
675 60 60 LEU HA H 3.878 0.020 1
676 60 60 LEU HB2 H 1.209 0.020 1
677 60 60 LEU HB3 H 1.823 0.020 1
678 60 60 LEU HG H 1.531 0.020 1
679 60 60 LEU HD1 H 0.770 0.020 1
680 60 60 LEU HD2 H 0.670 0.020 1
681 60 60 LEU C C 179.627 0.400 1
682 60 60 LEU CA C 57.401 0.400 1
683 60 60 LEU CB C 42.124 0.400 1
684 60 60 LEU CG C 26.405 0.400 1
685 60 60 LEU CD1 C 25.652 0.400 1
686 60 60 LEU CD2 C 21.293 0.400 1
687 60 60 LEU N N 120.552 0.400 1
688 61 61 MET H H 7.995 0.020 1
689 61 61 MET HA H 4.302 0.020 1
690 61 61 MET HB2 H 1.743 0.020 1
691 61 61 MET HB3 H 1.743 0.020 1
692 61 61 MET HG2 H 1.595 0.020 2
693 61 61 MET HG3 H 2.008 0.020 2
694 61 61 MET HE H 1.855 0.020 1
695 61 61 MET C C 179.047 0.400 1
696 61 61 MET CA C 56.406 0.400 1
697 61 61 MET CB C 31.326 0.400 1
698 61 61 MET CG C 32.389 0.400 1
699 61 61 MET CE C 17.273 0.400 1
700 61 61 MET N N 117.426 0.400 1
701 62 62 LYS H H 7.550 0.020 1
702 62 62 LYS HA H 4.085 0.020 1
703 62 62 LYS HB2 H 1.856 0.020 1
704 62 62 LYS HB3 H 1.856 0.020 1
705 62 62 LYS HG2 H 1.417 0.020 1
706 62 62 LYS HG3 H 1.417 0.020 1
707 62 62 LYS HD2 H 1.668 0.020 1
708 62 62 LYS HD3 H 1.668 0.020 1
709 62 62 LYS HE2 H 2.974 0.020 1
710 62 62 LYS HE3 H 2.974 0.020 1
711 62 62 LYS C C 178.758 0.400 1
712 62 62 LYS CA C 58.354 0.400 1
713 62 62 LYS CB C 31.951 0.400 1
714 62 62 LYS CG C 25.110 0.400 1
715 62 62 LYS CD C 28.976 0.400 1
716 62 62 LYS CE C 42.097 0.400 1
717 62 62 LYS N N 119.575 0.400 1
718 63 63 LEU H H 7.610 0.020 1
719 63 63 LEU HA H 4.084 0.020 1
720 63 63 LEU HB2 H 1.670 0.020 1
721 63 63 LEU HB3 H 1.395 0.020 1
722 63 63 LEU HG H 1.618 0.020 1
723 63 63 LEU HD1 H 0.828 0.020 1
724 63 63 LEU HD2 H 0.786 0.020 1
725 63 63 LEU C C 178.936 0.400 1
726 63 63 LEU CA C 56.765 0.400 1
727 63 63 LEU CB C 41.734 0.400 1
728 63 63 LEU CG C 26.739 0.400 1
729 63 63 LEU CD1 C 24.799 0.400 1
730 63 63 LEU CD2 C 22.911 0.400 1
731 63 63 LEU N N 119.231 0.400 1
732 64 64 PHE H H 7.886 0.020 1
733 64 64 PHE HA H 4.489 0.020 1
734 64 64 PHE HB2 H 3.271 0.020 2
735 64 64 PHE HB3 H 3.070 0.020 2
736 64 64 PHE HD1 H 7.287 0.020 1
737 64 64 PHE HD2 H 7.287 0.020 1
738 64 64 PHE C C 177.089 0.400 1
739 64 64 PHE CA C 58.937 0.400 1
740 64 64 PHE CB C 39.056 0.400 1
741 64 64 PHE CD1 C 131.347 0.400 1
742 64 64 PHE CD2 C 131.346 0.400 1
743 64 64 PHE N N 119.148 0.400 1
744 65 65 GLU H H 7.998 0.020 1
745 65 65 GLU HA H 4.081 0.020 1
746 65 65 GLU HB2 H 2.073 0.020 1
747 65 65 GLU HB3 H 2.073 0.020 1
748 65 65 GLU HG2 H 2.357 0.020 2
749 65 65 GLU HG3 H 2.281 0.020 2
750 65 65 GLU C C 177.519 0.400 1
751 65 65 GLU CA C 58.161 0.400 1
752 65 65 GLU CB C 29.941 0.400 1
753 65 65 GLU CG C 36.168 0.400 1
754 65 65 GLU N N 120.583 0.400 1
755 66 66 LYS H H 8.018 0.020 1
756 66 66 LYS HA H 4.263 0.020 1
757 66 66 LYS HB2 H 1.907 0.020 2
758 66 66 LYS HB3 H 1.857 0.020 2
759 66 66 LYS HG2 H 1.530 0.020 1
760 66 66 LYS HG3 H 1.530 0.020 1
761 66 66 LYS HD2 H 1.375 0.020 1
762 66 66 LYS HD3 H 1.375 0.020 1
763 66 66 LYS HE2 H 2.779 0.020 1
764 66 66 LYS HE3 H 2.779 0.020 1
765 66 66 LYS C C 177.329 0.400 1
766 66 66 LYS CA C 56.968 0.400 1
767 66 66 LYS CB C 32.483 0.400 1
768 66 66 LYS CG C 25.053 0.400 1
769 66 66 LYS CD C 28.951 0.400 1
770 66 66 LYS CE C 41.684 0.400 1
771 66 66 LYS N N 120.005 0.400 1
772 67 67 SER H H 8.023 0.020 1
773 67 67 SER HA H 4.379 0.020 1
774 67 67 SER HB2 H 3.914 0.020 1
775 67 67 SER HB3 H 3.914 0.020 1
776 67 67 SER C C 174.562 0.400 1
777 67 67 SER CA C 58.948 0.400 1
778 67 67 SER CB C 63.608 0.400 1
779 67 67 SER N N 115.325 0.400 1
780 68 68 LYS H H 7.978 0.020 1
781 68 68 LYS HA H 4.304 0.020 1
782 68 68 LYS HB2 H 1.856 0.020 2
783 68 68 LYS HB3 H 1.753 0.020 2
784 68 68 LYS HG2 H 1.426 0.020 1
785 68 68 LYS HG3 H 1.426 0.020 1
786 68 68 LYS HD2 H 1.673 0.020 1
787 68 68 LYS HD3 H 1.673 0.020 1
788 68 68 LYS HE2 H 2.977 0.020 1
789 68 68 LYS HE3 H 2.977 0.020 1
790 68 68 LYS C C 176.490 0.400 1
791 68 68 LYS CA C 56.414 0.400 1
792 68 68 LYS CB C 32.098 0.400 1
793 68 68 LYS CG C 24.703 0.400 1
794 68 68 LYS CD C 28.800 0.400 1
795 68 68 LYS CE C 41.828 0.400 1
796 68 68 LYS N N 122.279 0.400 1
797 69 69 CYS H H 8.158 0.020 1
798 69 69 CYS HA H 4.475 0.020 1
799 69 69 CYS HB2 H 2.968 0.020 2
800 69 69 CYS HB3 H 2.901 0.020 2
801 69 69 CYS C C 173.553 0.400 1
802 69 69 CYS CA C 58.791 0.400 1
803 69 69 CYS CB C 28.178 0.400 1
804 69 69 CYS N N 119.892 0.400 1
805 70 70 ARG H H 7.937 0.020 1
806 70 70 ARG HA H 4.159 0.020 1
807 70 70 ARG HB2 H 1.715 0.020 2
808 70 70 ARG HB3 H 1.848 0.020 2
809 70 70 ARG CA C 57.287 0.400 1
810 70 70 ARG CB C 31.234 0.400 1
811 70 70 ARG N N 127.935 0.400 1
stop_
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