data_11472
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Complex structure of WWE in RNF146 with ATP
;
_BMRB_accession_number 11472
_BMRB_flat_file_name bmr11472.str
_Entry_type original
_Submission_date 2012-01-31
_Accession_date 2012-02-01
_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 He Fahu . .
2 Muto Yutaka . .
3 Inoue Makoto . .
4 Kigawa Takanori . .
5 Shirouzu Mikako . .
6 Terada Takaho . .
7 Yokoyama Shigeyuki . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 2
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 627
"13C chemical shifts" 452
"15N chemical shifts" 105
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2013-03-04 original author .
stop_
_Original_release_date 2013-03-04
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'Complex structure of WWE domain in RNF146 with ATP'
_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 He Fahu . .
2 Inoue Makoto . .
3 Kigawa Takanori . .
4 Inoue Mikako . .
5 Terada Takaho . .
6 Muto Yutaka . .
7 Yokoyama Shigeyuki . .
stop_
_Journal_abbreviation 'FEBS Lett.'
_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 'WWE domain in RNF146 with ATP'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
entity_1 $entity_1
ADENOSINE-5'-TRIPHOSPHATE $ATP
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_entity_1
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common entity_1
_Molecular_mass 12567.119
_Mol_thiol_state 'all free'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 110
_Mol_residue_sequence
;
PSSGSSGFLDKPTLLSPEEL
KAASRGNGEYAWYYEGRNGW
WQYDERTSRELEDAFSKGKK
NTEMLIAGFLYVADLENMVQ
YRRNEHGRRRKIKRDIIDIP
KKGVSGPSSG
;
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 1 PRO 2 2 SER 3 3 SER 4 4 GLY 5 5 SER
6 6 SER 7 7 GLY 8 8 PHE 9 9 LEU 10 10 ASP
11 11 LYS 12 12 PRO 13 13 THR 14 14 LEU 15 15 LEU
16 16 SER 17 17 PRO 18 18 GLU 19 19 GLU 20 20 LEU
21 21 LYS 22 22 ALA 23 23 ALA 24 24 SER 25 25 ARG
26 26 GLY 27 27 ASN 28 28 GLY 29 29 GLU 30 30 TYR
31 31 ALA 32 32 TRP 33 33 TYR 34 34 TYR 35 35 GLU
36 36 GLY 37 37 ARG 38 38 ASN 39 39 GLY 40 40 TRP
41 41 TRP 42 42 GLN 43 43 TYR 44 44 ASP 45 45 GLU
46 46 ARG 47 47 THR 48 48 SER 49 49 ARG 50 50 GLU
51 51 LEU 52 52 GLU 53 53 ASP 54 54 ALA 55 55 PHE
56 56 SER 57 57 LYS 58 58 GLY 59 59 LYS 60 60 LYS
61 61 ASN 62 62 THR 63 63 GLU 64 64 MET 65 65 LEU
66 66 ILE 67 67 ALA 68 68 GLY 69 69 PHE 70 70 LEU
71 71 TYR 72 72 VAL 73 73 ALA 74 74 ASP 75 75 LEU
76 76 GLU 77 77 ASN 78 78 MET 79 79 VAL 80 80 GLN
81 81 TYR 82 82 ARG 83 83 ARG 84 84 ASN 85 85 GLU
86 86 HIS 87 87 GLY 88 88 ARG 89 89 ARG 90 90 ARG
91 91 LYS 92 92 ILE 93 93 LYS 94 94 ARG 95 95 ASP
96 96 ILE 97 97 ILE 98 98 ASP 99 99 ILE 100 100 PRO
101 101 LYS 102 102 LYS 103 103 GLY 104 104 VAL 105 105 SER
106 106 GLY 107 107 PRO 108 108 SER 109 109 SER 110 110 GLY
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-10-15
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 1UJR "Solution Structure Of Wwe Domain In Bab28015" 100.00 110 100.00 100.00 2.85e-73
PDB 2RSF "Complex Structure Of Wwe In Rnf146 With Atp" 100.00 110 100.00 100.00 2.85e-73
PDB 4QPL "Crystal Structure Of Rnf146(ring-wwe)/ubch5a/iso-adpr Complex" 90.00 155 98.99 100.00 3.22e-65
DBJ BAB28015 "unnamed protein product [Mus musculus]" 90.00 359 98.99 100.00 1.96e-62
DBJ BAB55108 "unnamed protein product [Homo sapiens]" 90.00 358 98.99 100.00 4.57e-62
DBJ BAB55196 "unnamed protein product [Homo sapiens]" 90.00 359 98.99 100.00 1.92e-62
DBJ BAB55359 "unnamed protein product [Homo sapiens]" 90.00 358 98.99 100.00 2.15e-62
DBJ BAE31549 "unnamed protein product [Mus musculus]" 90.00 359 98.99 100.00 1.99e-62
EMBL CAB66763 "hypothetical protein [Homo sapiens]" 90.00 358 98.99 100.00 2.13e-62
EMBL CAC85986 "dactylidin [Homo sapiens]" 90.00 358 98.99 100.00 2.13e-62
EMBL CAG38545 "RNF146 [Homo sapiens]" 90.00 358 96.97 98.99 5.29e-61
EMBL CAH89794 "hypothetical protein [Pongo abelii]" 90.00 358 97.98 98.99 2.87e-61
EMBL CAH90287 "hypothetical protein [Pongo abelii]" 90.00 357 98.99 100.00 2.08e-62
GB AAH08235 "Ring finger protein 146 [Homo sapiens]" 90.00 358 98.99 100.00 2.13e-62
GB AAH50795 "Ring finger protein 146 [Mus musculus]" 90.00 359 98.99 100.00 1.96e-62
GB AAH83675 "Ring finger protein 146 [Rattus norvegicus]" 90.00 352 97.98 98.99 2.84e-62
GB AAI02140 "Ring finger protein 146 [Bos taurus]" 90.00 347 97.98 100.00 6.77e-62
GB AIC52443 "RNF146, partial [synthetic construct]" 90.00 358 98.99 100.00 2.13e-62
REF NP_001012060 "E3 ubiquitin-protein ligase RNF146 [Rattus norvegicus]" 90.00 355 97.98 98.99 2.72e-62
REF NP_001070448 "E3 ubiquitin-protein ligase RNF146-B [Bos taurus]" 90.00 347 97.98 100.00 6.77e-62
REF NP_001103666 "E3 ubiquitin-protein ligase RNF146 [Mus musculus]" 90.00 359 98.99 100.00 1.96e-62
REF NP_001103667 "E3 ubiquitin-protein ligase RNF146 [Mus musculus]" 90.00 359 98.99 100.00 1.96e-62
REF NP_001103668 "E3 ubiquitin-protein ligase RNF146 [Mus musculus]" 90.00 359 98.99 100.00 1.96e-62
SP D2H0Y8 "RecName: Full=E3 ubiquitin-protein ligase RNF146; AltName: Full=Iduna; AltName: Full=RING finger protein 146" 90.00 359 97.98 100.00 1.83e-64
SP Q2PFU6 "RecName: Full=E3 ubiquitin-protein ligase RNF146; AltName: Full=Iduna; AltName: Full=RING finger protein 146" 90.00 360 98.99 100.00 1.61e-62
SP Q3T139 "RecName: Full=E3 ubiquitin-protein ligase RNF146-B; AltName: Full=RING finger protein 146-B" 90.00 347 97.98 100.00 6.77e-62
SP Q5REL3 "RecName: Full=E3 ubiquitin-protein ligase RNF146; AltName: Full=Iduna; AltName: Full=RING finger protein 146" 90.00 358 97.98 98.99 2.87e-61
SP Q5XIK5 "RecName: Full=E3 ubiquitin-protein ligase RNF146; AltName: Full=Iduna; AltName: Full=RING finger protein 146" 90.00 352 97.98 98.99 2.84e-62
TPG DAA26356 "TPA: ring finger protein 146 [Bos taurus]" 90.00 347 97.98 100.00 6.77e-62
stop_
save_
#############
# Ligands #
#############
save_ATP
_Saveframe_category ligand
_Mol_type non-polymer
_Name_common "ATP (ADENOSINE-5'-TRIPHOSPHATE)"
_BMRB_code .
_PDB_code ATP
_Molecular_mass 507.181
_Mol_charge 0
_Mol_paramagnetic .
_Mol_aromatic yes
_Details
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Tue Feb 28 21:24:09 2012
;
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
PG PG P . 0 . ?
O1G O1G O . 0 . ?
O2G O2G O . 0 . ?
O3G O3G O . 0 . ?
PB PB P . 0 . ?
O1B O1B O . 0 . ?
O2B O2B O . 0 . ?
O3B O3B O . 0 . ?
PA PA P . 0 . ?
O1A O1A O . 0 . ?
O2A O2A O . 0 . ?
O3A O3A O . 0 . ?
O5' O5' O . 0 . ?
C5' C5' C . 0 . ?
C4' C4' C . 0 . ?
O4' O4' O . 0 . ?
C3' C3' C . 0 . ?
O3' O3' O . 0 . ?
C2' C2' C . 0 . ?
O2' O2' O . 0 . ?
C1' C1' C . 0 . ?
N9 N9 N . 0 . ?
C8 C8 C . 0 . ?
N7 N7 N . 0 . ?
C5 C5 C . 0 . ?
C6 C6 C . 0 . ?
N6 N6 N . 0 . ?
N1 N1 N . 0 . ?
C2 C2 C . 0 . ?
N3 N3 N . 0 . ?
C4 C4 C . 0 . ?
HOG2 HOG2 H . 0 . ?
HOG3 HOG3 H . 0 . ?
HOB2 HOB2 H . 0 . ?
HOA2 HOA2 H . 0 . ?
H5'1 H5'1 H . 0 . ?
H5'2 H5'2 H . 0 . ?
H4' H4' H . 0 . ?
H3' H3' H . 0 . ?
HO3' HO3' H . 0 . ?
H2' H2' H . 0 . ?
HO2' HO2' H . 0 . ?
H1' H1' H . 0 . ?
H8 H8 H . 0 . ?
HN61 HN61 H . 0 . ?
HN62 HN62 H . 0 . ?
H2 H2 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 PG O1G ? ?
SING PG O2G ? ?
SING PG O3G ? ?
SING PG O3B ? ?
SING O2G HOG2 ? ?
SING O3G HOG3 ? ?
DOUB PB O1B ? ?
SING PB O2B ? ?
SING PB O3B ? ?
SING PB O3A ? ?
SING O2B HOB2 ? ?
DOUB PA O1A ? ?
SING PA O2A ? ?
SING PA O3A ? ?
SING PA O5' ? ?
SING O2A HOA2 ? ?
SING O5' C5' ? ?
SING C5' C4' ? ?
SING C5' H5'1 ? ?
SING C5' H5'2 ? ?
SING C4' O4' ? ?
SING C4' C3' ? ?
SING C4' H4' ? ?
SING O4' C1' ? ?
SING C3' O3' ? ?
SING C3' C2' ? ?
SING C3' H3' ? ?
SING O3' HO3' ? ?
SING C2' O2' ? ?
SING C2' C1' ? ?
SING C2' H2' ? ?
SING O2' HO2' ? ?
SING C1' N9 ? ?
SING C1' H1' ? ?
SING N9 C8 ? ?
SING N9 C4 ? ?
DOUB C8 N7 ? ?
SING C8 H8 ? ?
SING N7 C5 ? ?
SING C5 C6 ? ?
DOUB C5 C4 ? ?
SING C6 N6 ? ?
DOUB C6 N1 ? ?
SING N6 HN61 ? ?
SING N6 HN62 ? ?
SING N1 C2 ? ?
DOUB C2 N3 ? ?
SING C2 H2 ? ?
SING N3 C4 ? ?
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
_Gene_mnemonic
$entity_1 Mouse 10090 Eukaryota Metazoa Mus musculus Rnf146
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
$entity_1 'recombinant technology' E.coli Escherichia coli . P111111
$ATP 'chemical synthesis' E.coli Escherichia coli . P11111
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type solution
_Details '1.0mM 13C, 15N-labeled protein; 20mM d-Tris-HCl(pH 7.0); 100mM NaCl; 1mM d-DTT; 0.02% NaN3;'
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$entity_1 1.0 mM '[U-99% 13C; U-99% 15N]'
H2O 90 % .
D2O 10 % .
stop_
save_
############################
# Computer software used #
############################
save_xwinnmr
_Saveframe_category software
_Name xwinnmr
_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
'data analysis'
stop_
_Details .
save_
save_NMRView
_Saveframe_category software
_Name NMRView
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Johnson, One Moon Scientific' . .
stop_
loop_
_Task
'peak picking'
stop_
_Details .
save_
save_KUJIRA
_Saveframe_category software
_Name Kujira
_Version .
loop_
_Vendor
_Address
_Electronic_address
'N. Kobayshi' . .
stop_
loop_
_Task
'data analysis'
stop_
_Details .
save_
save_CYANA
_Saveframe_category software
_Name CYANA
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Guntert, Mumenthaler and Wuthrich' . .
stop_
loop_
_Task
'structure solution'
stop_
_Details .
save_
save_AMBER
_Saveframe_category software
_Name AMBER
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . .
stop_
loop_
_Task
refinement
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_Field_strength 800
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_3D_1H-15N_NOESY_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N NOESY'
_Sample_label $sample_1
save_
save_3D_1H-13C_NOESY_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-13C NOESY'
_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' 120 . mM
pH 7.0 . 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_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'3D 1H-15N NOESY'
'3D 1H-13C NOESY'
stop_
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name entity_1
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 7 7 GLY H H 8.546 0.030 1
2 7 7 GLY HA2 H 3.874 0.030 2
3 7 7 GLY HA3 H 3.957 0.030 2
4 7 7 GLY C C 173.866 0.300 1
5 7 7 GLY CA C 45.281 0.300 1
6 7 7 GLY N N 111.352 0.300 1
7 8 8 PHE H H 8.130 0.030 1
8 8 8 PHE HA H 4.550 0.030 1
9 8 8 PHE HB2 H 3.082 0.030 2
10 8 8 PHE HB3 H 2.971 0.030 2
11 8 8 PHE HD1 H 7.171 0.030 3
12 8 8 PHE HD2 H 7.171 0.030 3
13 8 8 PHE HE1 H 7.241 0.030 3
14 8 8 PHE HE2 H 7.241 0.030 3
15 8 8 PHE C C 175.674 0.300 1
16 8 8 PHE CA C 57.863 0.300 1
17 8 8 PHE CB C 39.488 0.300 1
18 8 8 PHE CD1 C 131.671 0.300 3
19 8 8 PHE CD2 C 131.671 0.300 3
20 8 8 PHE CE1 C 129.735 0.300 3
21 8 8 PHE CE2 C 129.735 0.300 3
22 8 8 PHE N N 120.088 0.300 1
23 9 9 LEU H H 8.250 0.030 1
24 9 9 LEU HA H 4.273 0.030 1
25 9 9 LEU HB2 H 1.551 0.030 2
26 9 9 LEU HB3 H 1.488 0.030 2
27 9 9 LEU HG H 1.482 0.030 1
28 9 9 LEU HD1 H 0.872 0.030 2
29 9 9 LEU HD2 H 0.790 0.030 2
30 9 9 LEU C C 176.623 0.300 1
31 9 9 LEU CA C 54.864 0.300 1
32 9 9 LEU CB C 42.353 0.300 1
33 9 9 LEU CG C 26.766 0.300 1
34 9 9 LEU CD1 C 24.846 0.300 2
35 9 9 LEU CD2 C 23.252 0.300 2
36 9 9 LEU N N 123.592 0.300 1
37 10 10 ASP H H 8.242 0.030 1
38 10 10 ASP HA H 4.487 0.030 1
39 10 10 ASP HB2 H 2.632 0.030 2
40 10 10 ASP HB3 H 2.534 0.030 2
41 10 10 ASP C C 175.622 0.300 1
42 10 10 ASP CA C 54.281 0.300 1
43 10 10 ASP CB C 41.071 0.300 1
44 10 10 ASP N N 121.357 0.300 1
45 11 11 LYS H H 8.178 0.030 1
46 11 11 LYS HA H 4.561 0.030 1
47 11 11 LYS HB2 H 1.779 0.030 2
48 11 11 LYS HB3 H 1.671 0.030 2
49 11 11 LYS HG2 H 1.427 0.030 2
50 11 11 LYS HG3 H 1.390 0.030 2
51 11 11 LYS HD2 H 1.642 0.030 2
52 11 11 LYS HD3 H 1.642 0.030 2
53 11 11 LYS HE2 H 2.969 0.030 2
54 11 11 LYS HE3 H 2.969 0.030 2
55 11 11 LYS C C 174.285 0.300 1
56 11 11 LYS CA C 54.078 0.300 1
57 11 11 LYS CB C 32.541 0.300 1
58 11 11 LYS CG C 24.482 0.300 1
59 11 11 LYS CD C 29.041 0.300 1
60 11 11 LYS CE C 42.183 0.300 1
61 11 11 LYS N N 122.529 0.300 1
62 12 12 PRO HA H 4.431 0.030 1
63 12 12 PRO HB2 H 1.840 0.030 2
64 12 12 PRO HB3 H 2.259 0.030 2
65 12 12 PRO HG2 H 1.968 0.030 2
66 12 12 PRO HG3 H 1.968 0.030 2
67 12 12 PRO HD2 H 3.748 0.030 2
68 12 12 PRO HD3 H 3.609 0.030 2
69 12 12 PRO C C 176.976 0.300 1
70 12 12 PRO CA C 63.073 0.300 1
71 12 12 PRO CB C 32.192 0.300 1
72 12 12 PRO CG C 27.363 0.300 1
73 12 12 PRO CD C 50.610 0.300 1
74 13 13 THR H H 8.411 0.030 1
75 13 13 THR HA H 4.229 0.030 1
76 13 13 THR HB H 4.098 0.030 1
77 13 13 THR HG2 H 1.179 0.030 1
78 13 13 THR C C 174.243 0.300 1
79 13 13 THR CA C 62.044 0.300 1
80 13 13 THR CB C 69.725 0.300 1
81 13 13 THR CG2 C 21.616 0.300 1
82 13 13 THR N N 116.163 0.300 1
83 14 14 LEU H H 8.421 0.030 1
84 14 14 LEU HA H 4.360 0.030 1
85 14 14 LEU HB2 H 1.557 0.030 2
86 14 14 LEU HB3 H 1.557 0.030 2
87 14 14 LEU HG H 1.575 0.030 1
88 14 14 LEU HD1 H 0.869 0.030 2
89 14 14 LEU HD2 H 0.827 0.030 2
90 14 14 LEU C C 176.792 0.300 1
91 14 14 LEU CA C 54.854 0.300 1
92 14 14 LEU CB C 42.312 0.300 1
93 14 14 LEU CG C 26.948 0.300 1
94 14 14 LEU CD1 C 24.911 0.300 2
95 14 14 LEU CD2 C 23.543 0.300 2
96 14 14 LEU N N 126.069 0.300 1
97 15 15 LEU H H 8.299 0.030 1
98 15 15 LEU HA H 4.423 0.030 1
99 15 15 LEU HB2 H 1.592 0.030 2
100 15 15 LEU HB3 H 1.453 0.030 2
101 15 15 LEU HG H 1.613 0.030 1
102 15 15 LEU HD1 H 0.807 0.030 2
103 15 15 LEU HD2 H 0.784 0.030 2
104 15 15 LEU C C 176.883 0.300 1
105 15 15 LEU CA C 54.648 0.300 1
106 15 15 LEU CB C 42.670 0.300 1
107 15 15 LEU CG C 27.256 0.300 1
108 15 15 LEU CD1 C 24.296 0.300 2
109 15 15 LEU CD2 C 23.256 0.300 2
110 15 15 LEU N N 124.213 0.300 1
111 16 16 SER H H 8.892 0.030 1
112 16 16 SER HA H 4.691 0.030 1
113 16 16 SER HB2 H 3.941 0.030 2
114 16 16 SER HB3 H 4.190 0.030 2
115 16 16 SER C C 173.021 0.300 1
116 16 16 SER CA C 56.517 0.300 1
117 16 16 SER CB C 63.129 0.300 1
118 16 16 SER N N 119.435 0.300 1
119 17 17 PRO HA H 4.262 0.030 1
120 17 17 PRO HB2 H 1.911 0.030 2
121 17 17 PRO HB3 H 2.338 0.030 2
122 17 17 PRO HG2 H 2.142 0.030 2
123 17 17 PRO HG3 H 2.010 0.030 2
124 17 17 PRO HD2 H 3.884 0.030 2
125 17 17 PRO HD3 H 3.833 0.030 2
126 17 17 PRO C C 178.620 0.300 1
127 17 17 PRO CA C 65.150 0.300 1
128 17 17 PRO CB C 31.863 0.300 1
129 17 17 PRO CG C 27.886 0.300 1
130 17 17 PRO CD C 50.295 0.300 1
131 18 18 GLU H H 8.676 0.030 1
132 18 18 GLU HA H 4.045 0.030 1
133 18 18 GLU HB2 H 1.984 0.030 2
134 18 18 GLU HB3 H 1.930 0.030 2
135 18 18 GLU HG2 H 2.341 0.030 2
136 18 18 GLU HG3 H 2.260 0.030 2
137 18 18 GLU C C 178.353 0.300 1
138 18 18 GLU CA C 59.000 0.300 1
139 18 18 GLU CB C 29.315 0.300 1
140 18 18 GLU CG C 36.588 0.300 1
141 18 18 GLU N N 118.385 0.300 1
142 19 19 GLU H H 8.085 0.030 1
143 19 19 GLU HA H 4.092 0.030 1
144 19 19 GLU HB2 H 2.200 0.030 2
145 19 19 GLU HB3 H 1.990 0.030 2
146 19 19 GLU HG2 H 2.298 0.030 2
147 19 19 GLU HG3 H 2.222 0.030 2
148 19 19 GLU C C 178.223 0.300 1
149 19 19 GLU CA C 58.071 0.300 1
150 19 19 GLU CB C 30.367 0.300 1
151 19 19 GLU CG C 37.056 0.300 1
152 19 19 GLU N N 122.034 0.300 1
153 20 20 LEU H H 8.453 0.030 1
154 20 20 LEU HA H 4.100 0.030 1
155 20 20 LEU HB2 H 1.691 0.030 2
156 20 20 LEU HB3 H 1.541 0.030 2
157 20 20 LEU HG H 1.563 0.030 1
158 20 20 LEU HD1 H 0.841 0.030 2
159 20 20 LEU HD2 H 0.833 0.030 2
160 20 20 LEU C C 178.587 0.300 1
161 20 20 LEU CA C 56.811 0.300 1
162 20 20 LEU CB C 41.885 0.300 1
163 20 20 LEU CG C 26.931 0.300 1
164 20 20 LEU CD1 C 25.222 0.300 2
165 20 20 LEU CD2 C 23.846 0.300 2
166 20 20 LEU N N 122.370 0.300 1
167 21 21 LYS H H 8.009 0.030 1
168 21 21 LYS HA H 4.109 0.030 1
169 21 21 LYS HB2 H 1.825 0.030 2
170 21 21 LYS HB3 H 1.825 0.030 2
171 21 21 LYS HG2 H 1.636 0.030 2
172 21 21 LYS HG3 H 1.636 0.030 2
173 21 21 LYS HD2 H 1.470 0.030 2
174 21 21 LYS HD3 H 1.389 0.030 2
175 21 21 LYS HE2 H 2.928 0.030 2
176 21 21 LYS HE3 H 2.928 0.030 2
177 21 21 LYS C C 177.546 0.300 1
178 21 21 LYS CA C 57.880 0.300 1
179 21 21 LYS CB C 32.634 0.300 1
180 21 21 LYS CG C 29.215 0.300 1
181 21 21 LYS CD C 24.886 0.300 1
182 21 21 LYS CE C 42.163 0.300 1
183 21 21 LYS N N 120.850 0.300 1
184 22 22 ALA H H 7.970 0.030 1
185 22 22 ALA HA H 4.166 0.030 1
186 22 22 ALA HB H 1.418 0.030 1
187 22 22 ALA C C 178.301 0.300 1
188 22 22 ALA CA C 53.632 0.300 1
189 22 22 ALA CB C 18.821 0.300 1
190 22 22 ALA N N 122.892 0.300 1
191 23 23 ALA H H 8.010 0.030 1
192 23 23 ALA HA H 4.262 0.030 1
193 23 23 ALA HB H 1.425 0.030 1
194 23 23 ALA C C 178.210 0.300 1
195 23 23 ALA CA C 53.086 0.300 1
196 23 23 ALA CB C 18.618 0.300 1
197 23 23 ALA N N 121.388 0.300 1
198 24 24 SER H H 8.020 0.030 1
199 24 24 SER HA H 4.410 0.030 1
200 24 24 SER HB2 H 3.918 0.030 2
201 24 24 SER HB3 H 3.922 0.030 2
202 24 24 SER C C 174.699 0.300 1
203 24 24 SER CA C 58.697 0.300 1
204 24 24 SER CB C 63.820 0.300 1
205 24 24 SER N N 114.170 0.300 1
206 25 25 ARG H H 8.180 0.030 1
207 25 25 ARG HA H 4.339 0.030 1
208 25 25 ARG HB2 H 1.890 0.030 2
209 25 25 ARG HB3 H 1.790 0.030 2
210 25 25 ARG HG2 H 1.688 0.030 2
211 25 25 ARG HG3 H 1.627 0.030 2
212 25 25 ARG HD2 H 3.159 0.030 2
213 25 25 ARG HD3 H 3.159 0.030 2
214 25 25 ARG C C 176.857 0.300 1
215 25 25 ARG CA C 56.453 0.300 1
216 25 25 ARG CB C 30.762 0.300 1
217 25 25 ARG CG C 27.160 0.300 1
218 25 25 ARG CD C 43.298 0.300 1
219 25 25 ARG N N 122.324 0.300 1
220 26 26 GLY H H 8.450 0.030 1
221 26 26 GLY HA2 H 3.950 0.030 2
222 26 26 GLY HA3 H 3.950 0.030 2
223 26 26 GLY C C 173.905 0.300 1
224 26 26 GLY CA C 45.397 0.300 1
225 26 26 GLY N N 109.428 0.300 1
226 27 27 ASN H H 8.490 0.030 1
227 27 27 ASN HA H 4.747 0.030 1
228 27 27 ASN HB2 H 2.842 0.030 2
229 27 27 ASN HB3 H 2.769 0.030 2
230 27 27 ASN HD21 H 7.710 0.030 2
231 27 27 ASN HD22 H 6.970 0.030 2
232 27 27 ASN C C 175.609 0.300 1
233 27 27 ASN CA C 53.297 0.300 1
234 27 27 ASN CB C 39.106 0.300 1
235 27 27 ASN N N 118.776 0.300 1
236 27 27 ASN ND2 N 113.216 0.300 1
237 28 28 GLY H H 8.478 0.030 1
238 28 28 GLY HA2 H 3.950 0.030 2
239 28 28 GLY HA3 H 3.870 0.030 2
240 28 28 GLY C C 173.320 0.300 1
241 28 28 GLY CA C 45.270 0.300 1
242 28 28 GLY N N 109.396 0.300 1
243 29 29 GLU H H 8.325 0.030 1
244 29 29 GLU HA H 4.407 0.030 1
245 29 29 GLU HB2 H 1.988 0.030 2
246 29 29 GLU HB3 H 1.867 0.030 2
247 29 29 GLU HG2 H 2.199 0.030 2
248 29 29 GLU HG3 H 2.130 0.030 2
249 29 29 GLU C C 174.972 0.300 1
250 29 29 GLU CA C 55.975 0.300 1
251 29 29 GLU CB C 31.121 0.300 1
252 29 29 GLU CG C 36.408 0.300 1
253 29 29 GLU N N 120.119 0.300 1
254 30 30 TYR H H 8.044 0.030 1
255 30 30 TYR HA H 4.824 0.030 1
256 30 30 TYR HB2 H 2.544 0.030 2
257 30 30 TYR HB3 H 2.479 0.030 2
258 30 30 TYR HD1 H 6.731 0.030 3
259 30 30 TYR HD2 H 6.731 0.030 3
260 30 30 TYR HE1 H 6.680 0.030 3
261 30 30 TYR HE2 H 6.680 0.030 3
262 30 30 TYR C C 174.686 0.300 1
263 30 30 TYR CA C 57.514 0.300 1
264 30 30 TYR CB C 41.116 0.300 1
265 30 30 TYR CD1 C 133.109 0.300 3
266 30 30 TYR CD2 C 133.109 0.300 3
267 30 30 TYR CE1 C 117.942 0.300 3
268 30 30 TYR CE2 C 117.942 0.300 3
269 30 30 TYR N N 118.951 0.300 1
270 31 31 ALA H H 9.027 0.030 1
271 31 31 ALA HA H 4.599 0.030 1
272 31 31 ALA HB H 1.170 0.030 1
273 31 31 ALA C C 174.074 0.300 1
274 31 31 ALA CA C 50.833 0.300 1
275 31 31 ALA CB C 23.015 0.300 1
276 31 31 ALA N N 124.239 0.300 1
277 32 32 TRP H H 8.617 0.030 1
278 32 32 TRP HA H 5.319 0.030 1
279 32 32 TRP HB2 H 3.267 0.030 2
280 32 32 TRP HB3 H 2.838 0.030 2
281 32 32 TRP HD1 H 7.157 0.030 1
282 32 32 TRP HE1 H 10.758 0.030 1
283 32 32 TRP HE3 H 6.702 0.030 1
284 32 32 TRP HZ2 H 6.791 0.030 1
285 32 32 TRP HZ3 H 7.272 0.030 1
286 32 32 TRP HH2 H 6.596 0.030 1
287 32 32 TRP C C 175.544 0.300 1
288 32 32 TRP CA C 56.521 0.300 1
289 32 32 TRP CB C 31.967 0.300 1
290 32 32 TRP CD1 C 126.007 0.300 1
291 32 32 TRP CE3 C 119.960 0.300 1
292 32 32 TRP CZ2 C 114.012 0.300 1
293 32 32 TRP CZ3 C 120.401 0.300 1
294 32 32 TRP CH2 C 122.495 0.300 1
295 32 32 TRP N N 120.133 0.300 1
296 32 32 TRP NE1 N 129.637 0.300 1
297 33 33 TYR H H 9.681 0.030 1
298 33 33 TYR HA H 5.710 0.030 1
299 33 33 TYR HB2 H 3.020 0.030 2
300 33 33 TYR HB3 H 2.447 0.030 2
301 33 33 TYR HD1 H 6.597 0.030 3
302 33 33 TYR HD2 H 6.597 0.030 3
303 33 33 TYR HE1 H 6.512 0.030 3
304 33 33 TYR HE2 H 6.512 0.030 3
305 33 33 TYR C C 174.595 0.300 1
306 33 33 TYR CA C 56.120 0.300 1
307 33 33 TYR CB C 44.098 0.300 1
308 33 33 TYR CD1 C 132.777 0.300 3
309 33 33 TYR CD2 C 132.777 0.300 3
310 33 33 TYR CE1 C 118.298 0.300 3
311 33 33 TYR CE2 C 118.298 0.300 3
312 33 33 TYR N N 120.408 0.300 1
313 34 34 TYR H H 9.433 0.030 1
314 34 34 TYR HA H 6.063 0.030 1
315 34 34 TYR HB2 H 3.026 0.030 2
316 34 34 TYR HB3 H 2.531 0.030 2
317 34 34 TYR HD1 H 5.903 0.030 3
318 34 34 TYR HD2 H 5.903 0.030 3
319 34 34 TYR HE1 H 5.753 0.030 3
320 34 34 TYR HE2 H 5.753 0.030 3
321 34 34 TYR C C 174.491 0.300 1
322 34 34 TYR CA C 54.834 0.300 1
323 34 34 TYR CB C 41.072 0.300 1
324 34 34 TYR CD1 C 133.388 0.300 3
325 34 34 TYR CD2 C 133.388 0.300 3
326 34 34 TYR CE1 C 116.203 0.300 3
327 34 34 TYR CE2 C 116.203 0.300 3
328 34 34 TYR N N 116.334 0.300 1
329 35 35 GLU H H 8.587 0.030 1
330 35 35 GLU HA H 3.322 0.030 1
331 35 35 GLU HB2 H 1.770 0.030 2
332 35 35 GLU HB3 H 0.976 0.030 2
333 35 35 GLU HG2 H 1.784 0.030 2
334 35 35 GLU HG3 H 1.264 0.030 2
335 35 35 GLU C C 175.791 0.300 1
336 35 35 GLU CA C 56.902 0.300 1
337 35 35 GLU CB C 30.632 0.300 1
338 35 35 GLU CG C 35.724 0.300 1
339 35 35 GLU N N 123.270 0.300 1
340 36 36 GLY H H 8.071 0.030 1
341 36 36 GLY HA2 H 4.210 0.030 2
342 36 36 GLY HA3 H 3.407 0.030 2
343 36 36 GLY C C 173.736 0.300 1
344 36 36 GLY CA C 43.782 0.300 1
345 36 36 GLY N N 114.685 0.300 1
346 37 37 ARG H H 8.512 0.030 1
347 37 37 ARG HA H 3.936 0.030 1
348 37 37 ARG HB2 H 1.760 0.030 2
349 37 37 ARG HB3 H 1.710 0.030 2
350 37 37 ARG HG2 H 1.551 0.030 2
351 37 37 ARG HG3 H 1.551 0.030 2
352 37 37 ARG HD2 H 3.121 0.030 2
353 37 37 ARG HD3 H 3.121 0.030 2
354 37 37 ARG C C 176.951 0.300 1
355 37 37 ARG CA C 58.445 0.300 1
356 37 37 ARG CB C 29.953 0.300 1
357 37 37 ARG CG C 27.256 0.300 1
358 37 37 ARG CD C 43.082 0.300 1
359 37 37 ARG N N 115.981 0.300 1
360 38 38 ASN H H 8.793 0.030 1
361 38 38 ASN HA H 4.678 0.030 1
362 38 38 ASN HB2 H 2.871 0.030 2
363 38 38 ASN HB3 H 2.681 0.030 2
364 38 38 ASN HD21 H 7.784 0.030 2
365 38 38 ASN HD22 H 6.970 0.030 2
366 38 38 ASN C C 173.996 0.300 1
367 38 38 ASN CA C 52.936 0.300 1
368 38 38 ASN CB C 38.894 0.300 1
369 38 38 ASN N N 115.739 0.300 1
370 38 38 ASN ND2 N 114.118 0.300 1
371 39 39 GLY H H 7.234 0.030 1
372 39 39 GLY HA2 H 4.023 0.030 2
373 39 39 GLY HA3 H 3.504 0.030 2
374 39 39 GLY C C 172.046 0.300 1
375 39 39 GLY CA C 44.526 0.300 1
376 39 39 GLY N N 107.439 0.300 1
377 40 40 TRP H H 8.202 0.030 1
378 40 40 TRP HA H 4.666 0.030 1
379 40 40 TRP HB2 H 2.670 0.030 2
380 40 40 TRP HB3 H 2.641 0.030 2
381 40 40 TRP HD1 H 7.028 0.030 1
382 40 40 TRP HE1 H 10.029 0.030 1
383 40 40 TRP HE3 H 7.058 0.030 1
384 40 40 TRP HZ2 H 7.370 0.030 1
385 40 40 TRP HZ3 H 6.792 0.030 1
386 40 40 TRP HH2 H 6.880 0.030 1
387 40 40 TRP C C 176.051 0.300 1
388 40 40 TRP CA C 56.464 0.300 1
389 40 40 TRP CB C 31.008 0.300 1
390 40 40 TRP CD1 C 127.327 0.300 1
391 40 40 TRP CE3 C 119.326 0.300 1
392 40 40 TRP CZ2 C 114.876 0.300 1
393 40 40 TRP CZ3 C 122.221 0.300 1
394 40 40 TRP CH2 C 124.021 0.300 1
395 40 40 TRP N N 120.036 0.300 1
396 40 40 TRP NE1 N 129.478 0.300 1
397 41 41 TRP H H 9.197 0.030 1
398 41 41 TRP HA H 4.686 0.030 1
399 41 41 TRP HB2 H 1.592 0.030 2
400 41 41 TRP HB3 H 2.667 0.030 2
401 41 41 TRP HD1 H 6.663 0.030 1
402 41 41 TRP HE1 H 10.101 0.030 1
403 41 41 TRP HE3 H 7.030 0.030 1
404 41 41 TRP HZ2 H 7.350 0.030 1
405 41 41 TRP HZ3 H 7.623 0.030 1
406 41 41 TRP HH2 H 7.091 0.030 1
407 41 41 TRP C C 174.048 0.300 1
408 41 41 TRP CA C 55.017 0.300 1
409 41 41 TRP CB C 31.256 0.300 1
410 41 41 TRP CD1 C 126.655 0.300 1
411 41 41 TRP CE3 C 121.556 0.300 1
412 41 41 TRP CZ2 C 114.231 0.300 1
413 41 41 TRP CZ3 C 120.998 0.300 1
414 41 41 TRP CH2 C 124.193 0.300 1
415 41 41 TRP N N 124.980 0.300 1
416 41 41 TRP NE1 N 129.103 0.300 1
417 42 42 GLN H H 8.940 0.030 1
418 42 42 GLN HA H 4.358 0.030 1
419 42 42 GLN HB2 H 1.929 0.030 2
420 42 42 GLN HB3 H 1.788 0.030 2
421 42 42 GLN HG2 H 2.878 0.030 2
422 42 42 GLN HG3 H 1.939 0.030 2
423 42 42 GLN HE21 H 6.821 0.030 2
424 42 42 GLN HE22 H 7.790 0.030 2
425 42 42 GLN C C 177.924 0.300 1
426 42 42 GLN CA C 56.280 0.300 1
427 42 42 GLN CB C 29.222 0.300 1
428 42 42 GLN CG C 33.460 0.300 1
429 42 42 GLN N N 123.836 0.300 1
430 42 42 GLN NE2 N 110.898 0.300 1
431 43 43 TYR H H 8.688 0.030 1
432 43 43 TYR HA H 4.594 0.030 1
433 43 43 TYR HB2 H 3.150 0.030 2
434 43 43 TYR HB3 H 2.835 0.030 2
435 43 43 TYR HD1 H 7.229 0.030 3
436 43 43 TYR HD2 H 7.229 0.030 3
437 43 43 TYR HE1 H 6.676 0.030 3
438 43 43 TYR HE2 H 6.676 0.030 3
439 43 43 TYR C C 176.545 0.300 1
440 43 43 TYR CA C 61.409 0.300 1
441 43 43 TYR CB C 40.118 0.300 1
442 43 43 TYR CD1 C 132.880 0.300 3
443 43 43 TYR CD2 C 132.880 0.300 3
444 43 43 TYR CE1 C 117.929 0.300 3
445 43 43 TYR CE2 C 117.929 0.300 3
446 43 43 TYR N N 126.681 0.300 1
447 44 44 ASP H H 8.790 0.030 1
448 44 44 ASP HA H 4.600 0.030 1
449 44 44 ASP HB2 H 3.229 0.030 2
450 44 44 ASP HB3 H 2.913 0.030 2
451 44 44 ASP C C 176.493 0.300 1
452 44 44 ASP CA C 53.749 0.300 1
453 44 44 ASP CB C 41.246 0.300 1
454 44 44 ASP N N 118.526 0.300 1
455 45 45 GLU H H 9.099 0.030 1
456 45 45 GLU HA H 4.016 0.030 1
457 45 45 GLU HB2 H 2.138 0.030 2
458 45 45 GLU HB3 H 2.060 0.030 2
459 45 45 GLU HG2 H 2.390 0.030 2
460 45 45 GLU HG3 H 2.295 0.030 2
461 45 45 GLU C C 178.379 0.300 1
462 45 45 GLU CA C 60.529 0.300 1
463 45 45 GLU CB C 29.778 0.300 1
464 45 45 GLU CG C 36.247 0.300 1
465 45 45 GLU N N 122.787 0.300 1
466 46 46 ARG H H 8.472 0.030 1
467 46 46 ARG HA H 3.993 0.030 1
468 46 46 ARG HB2 H 1.912 0.030 2
469 46 46 ARG HB3 H 1.912 0.030 2
470 46 46 ARG HG2 H 1.688 0.030 2
471 46 46 ARG HG3 H 1.629 0.030 2
472 46 46 ARG HD2 H 3.232 0.030 2
473 46 46 ARG HD3 H 3.173 0.030 2
474 46 46 ARG C C 178.964 0.300 1
475 46 46 ARG CA C 59.626 0.300 1
476 46 46 ARG CB C 29.673 0.300 1
477 46 46 ARG CG C 27.133 0.300 1
478 46 46 ARG CD C 43.300 0.300 1
479 46 46 ARG N N 120.492 0.300 1
480 47 47 THR H H 8.783 0.030 1
481 47 47 THR HA H 3.668 0.030 1
482 47 47 THR HB H 3.951 0.030 1
483 47 47 THR HG2 H 0.960 0.030 1
484 47 47 THR C C 176.363 0.300 1
485 47 47 THR CA C 66.718 0.300 1
486 47 47 THR CB C 67.793 0.300 1
487 47 47 THR CG2 C 24.207 0.300 1
488 47 47 THR N N 118.290 0.300 1
489 48 48 SER H H 8.634 0.030 1
490 48 48 SER HA H 3.966 0.030 1
491 48 48 SER HB2 H 3.687 0.030 2
492 48 48 SER HB3 H 4.177 0.030 2
493 48 48 SER C C 174.647 0.300 1
494 48 48 SER CA C 63.091 0.300 1
495 48 48 SER CB C 63.201 0.300 1
496 48 48 SER N N 116.663 0.300 1
497 49 49 ARG H H 7.720 0.030 1
498 49 49 ARG HA H 4.055 0.030 1
499 49 49 ARG HB2 H 1.978 0.030 2
500 49 49 ARG HB3 H 1.929 0.030 2
501 49 49 ARG HG2 H 1.856 0.030 2
502 49 49 ARG HG3 H 1.678 0.030 2
503 49 49 ARG HD2 H 3.246 0.030 2
504 49 49 ARG HD3 H 3.191 0.030 2
505 49 49 ARG C C 179.016 0.300 1
506 49 49 ARG CA C 59.362 0.300 1
507 49 49 ARG CB C 29.995 0.300 1
508 49 49 ARG CG C 27.718 0.300 1
509 49 49 ARG CD C 43.595 0.300 1
510 49 49 ARG N N 119.751 0.300 1
511 50 50 GLU H H 7.470 0.030 1
512 50 50 GLU HA H 4.005 0.030 1
513 50 50 GLU HB2 H 2.105 0.030 2
514 50 50 GLU HB3 H 1.911 0.030 2
515 50 50 GLU HG2 H 2.297 0.030 2
516 50 50 GLU HG3 H 2.297 0.030 2
517 50 50 GLU C C 179.978 0.300 1
518 50 50 GLU CA C 59.091 0.300 1
519 50 50 GLU CB C 28.800 0.300 1
520 50 50 GLU CG C 35.868 0.300 1
521 50 50 GLU N N 120.751 0.300 1
522 51 51 LEU H H 8.140 0.030 1
523 51 51 LEU HA H 3.246 0.030 1
524 51 51 LEU HB2 H 0.202 0.030 2
525 51 51 LEU HB3 H -1.286 0.030 2
526 51 51 LEU HG H 0.805 0.030 1
527 51 51 LEU HD1 H -0.020 0.030 2
528 51 51 LEU HD2 H -0.509 0.030 2
529 51 51 LEU C C 177.637 0.300 1
530 51 51 LEU CA C 57.910 0.300 1
531 51 51 LEU CB C 38.452 0.300 1
532 51 51 LEU CG C 26.134 0.300 1
533 51 51 LEU CD1 C 22.504 0.300 2
534 51 51 LEU CD2 C 24.401 0.300 2
535 51 51 LEU N N 122.818 0.300 1
536 52 52 GLU H H 7.992 0.030 1
537 52 52 GLU HA H 4.411 0.030 1
538 52 52 GLU HB2 H 2.240 0.030 2
539 52 52 GLU HB3 H 1.884 0.030 2
540 52 52 GLU HG2 H 2.320 0.030 2
541 52 52 GLU HG3 H 2.320 0.030 2
542 52 52 GLU C C 179.588 0.300 1
543 52 52 GLU CA C 58.517 0.300 1
544 52 52 GLU CB C 29.338 0.300 1
545 52 52 GLU CG C 33.860 0.300 1
546 52 52 GLU N N 119.084 0.300 1
547 53 53 ASP H H 8.144 0.030 1
548 53 53 ASP HA H 4.320 0.030 1
549 53 53 ASP HB2 H 2.743 0.030 2
550 53 53 ASP HB3 H 2.634 0.030 2
551 53 53 ASP C C 174.972 0.300 1
552 53 53 ASP CA C 57.816 0.300 1
553 53 53 ASP CB C 42.155 0.300 1
554 53 53 ASP N N 120.286 0.300 1
555 54 54 ALA H H 7.801 0.030 1
556 54 54 ALA HA H 3.891 0.030 1
557 54 54 ALA HB H 1.347 0.030 1
558 54 54 ALA C C 179.146 0.300 1
559 54 54 ALA CA C 55.399 0.300 1
560 54 54 ALA CB C 18.222 0.300 1
561 54 54 ALA N N 121.330 0.300 1
562 55 55 PHE H H 9.099 0.030 1
563 55 55 PHE HA H 4.232 0.030 1
564 55 55 PHE HB2 H 3.463 0.030 2
565 55 55 PHE HB3 H 3.406 0.030 2
566 55 55 PHE HD1 H 7.260 0.030 3
567 55 55 PHE HD2 H 7.260 0.030 3
568 55 55 PHE C C 180.238 0.300 1
569 55 55 PHE CA C 61.390 0.300 1
570 55 55 PHE CB C 40.794 0.300 1
571 55 55 PHE CD1 C 131.534 0.300 3
572 55 55 PHE CD2 C 131.534 0.300 3
573 55 55 PHE N N 120.121 0.300 1
574 56 56 SER H H 9.202 0.030 1
575 56 56 SER HA H 4.068 0.030 1
576 56 56 SER HB2 H 4.180 0.030 2
577 56 56 SER HB3 H 4.111 0.030 2
578 56 56 SER C C 175.856 0.300 1
579 56 56 SER CA C 61.410 0.300 1
580 56 56 SER CB C 63.127 0.300 1
581 56 56 SER N N 117.876 0.300 1
582 57 57 LYS H H 7.487 0.030 1
583 57 57 LYS HA H 4.258 0.030 1
584 57 57 LYS HB2 H 2.067 0.030 2
585 57 57 LYS HB3 H 1.662 0.030 2
586 57 57 LYS HG2 H 1.593 0.030 2
587 57 57 LYS HG3 H 1.358 0.030 2
588 57 57 LYS HD2 H 1.576 0.030 2
589 57 57 LYS HD3 H 1.469 0.030 2
590 57 57 LYS HE2 H 3.027 0.030 2
591 57 57 LYS HE3 H 2.884 0.030 2
592 57 57 LYS C C 176.870 0.300 1
593 57 57 LYS CA C 56.428 0.300 1
594 57 57 LYS CB C 33.871 0.300 1
595 57 57 LYS CG C 26.528 0.300 1
596 57 57 LYS CD C 29.307 0.300 1
597 57 57 LYS CE C 42.178 0.300 1
598 57 57 LYS N N 119.986 0.300 1
599 58 58 GLY H H 7.800 0.030 1
600 58 58 GLY HA2 H 3.885 0.030 2
601 58 58 GLY HA3 H 3.771 0.030 2
602 58 58 GLY C C 175.271 0.300 1
603 58 58 GLY CA C 46.047 0.300 1
604 58 58 GLY N N 109.188 0.300 1
605 59 59 LYS H H 7.927 0.030 1
606 59 59 LYS HA H 4.129 0.030 1
607 59 59 LYS HB2 H 1.939 0.030 2
608 59 59 LYS HB3 H 1.510 0.030 2
609 59 59 LYS HG2 H 1.510 0.030 2
610 59 59 LYS HG3 H 1.451 0.030 2
611 59 59 LYS HD2 H 1.762 0.030 2
612 59 59 LYS HD3 H 1.637 0.030 2
613 59 59 LYS HE2 H 2.962 0.030 2
614 59 59 LYS HE3 H 2.962 0.030 2
615 59 59 LYS C C 176.636 0.300 1
616 59 59 LYS CA C 56.741 0.300 1
617 59 59 LYS CB C 32.609 0.300 1
618 59 59 LYS CG C 25.940 0.300 1
619 59 59 LYS CD C 29.216 0.300 1
620 59 59 LYS CE C 42.233 0.300 1
621 59 59 LYS N N 118.736 0.300 1
622 60 60 LYS H H 8.775 0.030 1
623 60 60 LYS HA H 4.117 0.030 1
624 60 60 LYS HB2 H 1.945 0.030 2
625 60 60 LYS HB3 H 1.753 0.030 2
626 60 60 LYS HG2 H 1.553 0.030 2
627 60 60 LYS HG3 H 1.398 0.030 2
628 60 60 LYS HD2 H 1.623 0.030 2
629 60 60 LYS HD3 H 1.623 0.030 2
630 60 60 LYS HE2 H 2.968 0.030 2
631 60 60 LYS HE3 H 2.968 0.030 2
632 60 60 LYS C C 176.753 0.300 1
633 60 60 LYS CA C 57.702 0.300 1
634 60 60 LYS CB C 33.158 0.300 1
635 60 60 LYS CG C 25.619 0.300 1
636 60 60 LYS CD C 28.980 0.300 1
637 60 60 LYS CE C 42.233 0.300 1
638 60 60 LYS N N 119.439 0.300 1
639 61 61 ASN H H 7.593 0.030 1
640 61 61 ASN HA H 5.528 0.030 1
641 61 61 ASN HB2 H 2.558 0.030 2
642 61 61 ASN HB3 H 2.997 0.030 2
643 61 61 ASN HD21 H 6.985 0.030 2
644 61 61 ASN HD22 H 7.678 0.030 2
645 61 61 ASN C C 173.593 0.300 1
646 61 61 ASN CA C 51.829 0.300 1
647 61 61 ASN CB C 41.909 0.300 1
648 61 61 ASN N N 110.841 0.300 1
649 61 61 ASN ND2 N 115.372 0.300 1
650 62 62 THR H H 8.575 0.030 1
651 62 62 THR HA H 4.559 0.030 1
652 62 62 THR HB H 3.896 0.030 1
653 62 62 THR HG2 H 0.858 0.030 1
654 62 62 THR C C 171.058 0.300 1
655 62 62 THR CA C 60.461 0.300 1
656 62 62 THR CB C 69.860 0.300 1
657 62 62 THR CG2 C 19.083 0.300 1
658 62 62 THR N N 112.087 0.300 1
659 63 63 GLU H H 8.097 0.030 1
660 63 63 GLU HA H 5.316 0.030 1
661 63 63 GLU HB2 H 1.872 0.030 2
662 63 63 GLU HB3 H 1.824 0.030 2
663 63 63 GLU HG2 H 2.247 0.030 2
664 63 63 GLU HG3 H 2.057 0.030 2
665 63 63 GLU C C 175.830 0.300 1
666 63 63 GLU CA C 55.005 0.300 1
667 63 63 GLU CB C 32.640 0.300 1
668 63 63 GLU CG C 37.008 0.300 1
669 63 63 GLU N N 123.416 0.300 1
670 64 64 MET H H 9.073 0.030 1
671 64 64 MET HA H 4.682 0.030 1
672 64 64 MET HB2 H 1.831 0.030 2
673 64 64 MET HB3 H 1.765 0.030 2
674 64 64 MET HG2 H 2.199 0.030 2
675 64 64 MET HG3 H 2.140 0.030 2
676 64 64 MET HE H 1.740 0.030 1
677 64 64 MET C C 173.138 0.300 1
678 64 64 MET CA C 54.407 0.300 1
679 64 64 MET CB C 35.471 0.300 1
680 64 64 MET CG C 31.408 0.300 1
681 64 64 MET CE C 18.334 0.300 1
682 64 64 MET N N 119.763 0.300 1
683 65 65 LEU H H 8.790 0.030 1
684 65 65 LEU HA H 4.961 0.030 1
685 65 65 LEU HB2 H 1.555 0.030 2
686 65 65 LEU HB3 H 1.335 0.030 2
687 65 65 LEU HG H 1.293 0.030 1
688 65 65 LEU HD1 H 0.696 0.030 2
689 65 65 LEU HD2 H 0.618 0.030 2
690 65 65 LEU C C 176.818 0.300 1
691 65 65 LEU CA C 54.096 0.300 1
692 65 65 LEU CB C 43.012 0.300 1
693 65 65 LEU CG C 27.144 0.300 1
694 65 65 LEU CD1 C 24.983 0.300 2
695 65 65 LEU CD2 C 23.673 0.300 2
696 65 65 LEU N N 126.036 0.300 1
697 66 66 ILE H H 9.213 0.030 1
698 66 66 ILE HA H 4.037 0.030 1
699 66 66 ILE HB H 1.461 0.030 1
700 66 66 ILE HG12 H 0.758 0.030 2
701 66 66 ILE HG13 H 0.967 0.030 2
702 66 66 ILE HG2 H 0.397 0.030 1
703 66 66 ILE HD1 H -0.103 0.030 1
704 66 66 ILE C C 176.129 0.300 1
705 66 66 ILE CA C 60.473 0.300 1
706 66 66 ILE CB C 39.495 0.300 1
707 66 66 ILE CG1 C 26.271 0.300 1
708 66 66 ILE CG2 C 12.359 0.300 1
709 66 66 ILE CD1 C 15.307 0.300 1
710 66 66 ILE N N 127.295 0.300 1
711 67 67 ALA H H 9.317 0.030 1
712 67 67 ALA HA H 3.885 0.030 1
713 67 67 ALA HB H 1.382 0.030 1
714 67 67 ALA C C 176.571 0.300 1
715 67 67 ALA CA C 52.754 0.300 1
716 67 67 ALA CB C 17.200 0.300 1
717 67 67 ALA N N 131.797 0.300 1
718 68 68 GLY H H 8.120 0.030 1
719 68 68 GLY HA2 H 3.860 0.030 2
720 68 68 GLY HA3 H 3.281 0.030 2
721 68 68 GLY C C 173.801 0.300 1
722 68 68 GLY CA C 44.922 0.300 1
723 68 68 GLY N N 101.194 0.300 1
724 69 69 PHE H H 8.062 0.030 1
725 69 69 PHE HA H 4.761 0.030 1
726 69 69 PHE HB2 H 2.914 0.030 2
727 69 69 PHE HB3 H 2.635 0.030 2
728 69 69 PHE HD1 H 7.260 0.030 3
729 69 69 PHE HD2 H 7.260 0.030 3
730 69 69 PHE HE1 H 7.302 0.030 3
731 69 69 PHE HE2 H 7.302 0.030 3
732 69 69 PHE C C 173.788 0.300 1
733 69 69 PHE CA C 56.485 0.300 1
734 69 69 PHE CB C 42.502 0.300 1
735 69 69 PHE CD1 C 131.956 0.300 3
736 69 69 PHE CD2 C 131.956 0.300 3
737 69 69 PHE CE1 C 131.193 0.300 3
738 69 69 PHE CE2 C 131.193 0.300 3
739 69 69 PHE N N 120.266 0.300 1
740 70 70 LEU H H 8.484 0.030 1
741 70 70 LEU HA H 4.833 0.030 1
742 70 70 LEU HB2 H 1.449 0.030 2
743 70 70 LEU HB3 H 1.449 0.030 2
744 70 70 LEU HG H 1.409 0.030 1
745 70 70 LEU HD1 H 0.801 0.030 2
746 70 70 LEU HD2 H 0.757 0.030 2
747 70 70 LEU C C 176.558 0.300 1
748 70 70 LEU CA C 54.593 0.300 1
749 70 70 LEU CB C 43.289 0.300 1
750 70 70 LEU CG C 27.151 0.300 1
751 70 70 LEU CD1 C 24.294 0.300 2
752 70 70 LEU CD2 C 24.661 0.300 2
753 70 70 LEU N N 122.393 0.300 1
754 71 71 TYR H H 9.610 0.030 1
755 71 71 TYR HA H 4.815 0.030 1
756 71 71 TYR HB2 H 2.675 0.030 2
757 71 71 TYR HB3 H 2.453 0.030 2
758 71 71 TYR HD1 H 6.826 0.030 3
759 71 71 TYR HD2 H 6.826 0.030 3
760 71 71 TYR HE1 H 6.770 0.030 3
761 71 71 TYR HE2 H 6.770 0.030 3
762 71 71 TYR C C 174.243 0.300 1
763 71 71 TYR CA C 57.205 0.300 1
764 71 71 TYR CB C 42.547 0.300 1
765 71 71 TYR CD1 C 132.835 0.300 3
766 71 71 TYR CD2 C 132.835 0.300 3
767 71 71 TYR CE1 C 118.185 0.300 3
768 71 71 TYR CE2 C 118.185 0.300 3
769 71 71 TYR N N 126.356 0.300 1
770 72 72 VAL H H 9.075 0.030 1
771 72 72 VAL HA H 4.204 0.030 1
772 72 72 VAL HB H 0.855 0.030 1
773 72 72 VAL HG1 H 0.698 0.030 2
774 72 72 VAL HG2 H 0.664 0.030 2
775 72 72 VAL C C 174.842 0.300 1
776 72 72 VAL CA C 61.367 0.300 1
777 72 72 VAL CB C 33.723 0.300 1
778 72 72 VAL CG1 C 21.464 0.300 2
779 72 72 VAL CG2 C 20.483 0.300 2
780 72 72 VAL N N 120.347 0.300 1
781 73 73 ALA H H 8.649 0.030 1
782 73 73 ALA HA H 4.721 0.030 1
783 73 73 ALA HB H 0.957 0.030 1
784 73 73 ALA C C 174.764 0.300 1
785 73 73 ALA CA C 50.470 0.300 1
786 73 73 ALA CB C 19.763 0.300 1
787 73 73 ALA N N 126.938 0.300 1
788 74 74 ASP H H 9.319 0.030 1
789 74 74 ASP HA H 4.866 0.030 1
790 74 74 ASP HB2 H 3.447 0.030 2
791 74 74 ASP HB3 H 2.719 0.030 2
792 74 74 ASP C C 177.273 0.300 1
793 74 74 ASP CA C 52.588 0.300 1
794 74 74 ASP CB C 41.498 0.300 1
795 74 74 ASP N N 123.976 0.300 1
796 75 75 LEU H H 8.508 0.030 1
797 75 75 LEU HA H 4.586 0.030 1
798 75 75 LEU HB2 H 1.819 0.030 2
799 75 75 LEU HB3 H 1.796 0.030 2
800 75 75 LEU HG H 1.561 0.030 1
801 75 75 LEU HD1 H 0.762 0.030 2
802 75 75 LEU HD2 H 0.822 0.030 2
803 75 75 LEU C C 177.338 0.300 1
804 75 75 LEU CA C 55.863 0.300 1
805 75 75 LEU CB C 40.793 0.300 1
806 75 75 LEU CG C 28.157 0.300 1
807 75 75 LEU CD1 C 25.571 0.300 2
808 75 75 LEU CD2 C 24.089 0.300 2
809 75 75 LEU N N 124.850 0.300 1
810 76 76 GLU H H 8.472 0.030 1
811 76 76 GLU HA H 4.355 0.030 1
812 76 76 GLU HB2 H 2.237 0.030 2
813 76 76 GLU HB3 H 2.160 0.030 2
814 76 76 GLU HG2 H 2.149 0.030 2
815 76 76 GLU HG3 H 2.385 0.030 2
816 76 76 GLU C C 177.820 0.300 1
817 76 76 GLU CA C 58.590 0.300 1
818 76 76 GLU CB C 30.590 0.300 1
819 76 76 GLU CG C 36.718 0.300 1
820 76 76 GLU N N 120.773 0.300 1
821 77 77 ASN H H 8.391 0.030 1
822 77 77 ASN HA H 4.744 0.030 1
823 77 77 ASN HB2 H 2.810 0.030 2
824 77 77 ASN HB3 H 2.433 0.030 2
825 77 77 ASN HD21 H 9.260 0.030 2
826 77 77 ASN HD22 H 7.293 0.030 2
827 77 77 ASN C C 173.697 0.300 1
828 77 77 ASN CA C 53.320 0.300 1
829 77 77 ASN CB C 39.729 0.300 1
830 77 77 ASN N N 114.955 0.300 1
831 77 77 ASN ND2 N 120.151 0.300 1
832 78 78 MET H H 7.997 0.030 1
833 78 78 MET HA H 4.512 0.030 1
834 78 78 MET HB2 H 2.485 0.030 2
835 78 78 MET HB3 H 2.416 0.030 2
836 78 78 MET HG2 H 2.813 0.030 2
837 78 78 MET HG3 H 2.510 0.030 2
838 78 78 MET HE H 2.141 0.030 1
839 78 78 MET C C 176.298 0.300 1
840 78 78 MET CA C 55.257 0.300 1
841 78 78 MET CB C 27.609 0.300 1
842 78 78 MET CG C 33.237 0.300 1
843 78 78 MET CE C 17.630 0.300 1
844 78 78 MET N N 118.972 0.300 1
845 79 79 VAL H H 8.346 0.030 1
846 79 79 VAL HA H 5.490 0.030 1
847 79 79 VAL HB H 2.061 0.030 1
848 79 79 VAL HG1 H 0.991 0.030 2
849 79 79 VAL HG2 H 0.981 0.030 2
850 79 79 VAL C C 173.398 0.300 1
851 79 79 VAL CA C 59.650 0.300 1
852 79 79 VAL CB C 37.510 0.300 1
853 79 79 VAL CG1 C 22.123 0.300 2
854 79 79 VAL CG2 C 20.125 0.300 2
855 79 79 VAL N N 114.189 0.300 1
856 80 80 GLN H H 9.711 0.030 1
857 80 80 GLN HA H 5.949 0.030 1
858 80 80 GLN HB2 H 2.129 0.030 2
859 80 80 GLN HB3 H 1.980 0.030 2
860 80 80 GLN HG2 H 2.247 0.030 2
861 80 80 GLN HG3 H 2.180 0.030 2
862 80 80 GLN C C 175.414 0.300 1
863 80 80 GLN CA C 53.539 0.300 1
864 80 80 GLN CB C 33.090 0.300 1
865 80 80 GLN CG C 33.661 0.300 1
866 80 80 GLN N N 120.299 0.300 1
867 81 81 TYR H H 8.660 0.030 1
868 81 81 TYR HA H 5.354 0.030 1
869 81 81 TYR HB2 H 3.261 0.030 2
870 81 81 TYR HB3 H 2.997 0.030 2
871 81 81 TYR HD1 H 6.805 0.030 3
872 81 81 TYR HD2 H 6.805 0.030 3
873 81 81 TYR HE1 H 6.682 0.030 3
874 81 81 TYR HE2 H 6.682 0.030 3
875 81 81 TYR C C 173.762 0.300 1
876 81 81 TYR CA C 56.155 0.300 1
877 81 81 TYR CB C 40.154 0.300 1
878 81 81 TYR CD1 C 134.160 0.300 3
879 81 81 TYR CD2 C 134.160 0.300 3
880 81 81 TYR CE1 C 117.138 0.300 3
881 81 81 TYR CE2 C 117.138 0.300 3
882 81 81 TYR N N 117.881 0.300 1
883 82 82 ARG H H 9.147 0.030 1
884 82 82 ARG HA H 3.668 0.030 1
885 82 82 ARG HB2 H 1.703 0.030 2
886 82 82 ARG HB3 H 1.600 0.030 2
887 82 82 ARG HG2 H 1.261 0.030 2
888 82 82 ARG HG3 H 1.132 0.030 2
889 82 82 ARG HD2 H 2.631 0.030 2
890 82 82 ARG HD3 H 2.631 0.030 2
891 82 82 ARG HE H 6.626 0.030 1
892 82 82 ARG C C 177.052 0.300 1
893 82 82 ARG CA C 56.644 0.300 1
894 82 82 ARG CB C 30.419 0.300 1
895 82 82 ARG CG C 27.734 0.300 1
896 82 82 ARG CD C 43.043 0.300 1
897 82 82 ARG N N 122.583 0.300 1
898 82 82 ARG NE N 82.623 0.300 1
899 83 83 ARG H H 8.428 0.030 1
900 83 83 ARG HA H 3.923 0.030 1
901 83 83 ARG HB2 H 1.688 0.030 2
902 83 83 ARG HB3 H 1.386 0.030 2
903 83 83 ARG HG2 H 1.549 0.030 2
904 83 83 ARG HG3 H 1.549 0.030 2
905 83 83 ARG HD2 H 3.019 0.030 2
906 83 83 ARG HD3 H 3.019 0.030 2
907 83 83 ARG C C 176.740 0.300 1
908 83 83 ARG CA C 58.757 0.300 1
909 83 83 ARG CB C 30.756 0.300 1
910 83 83 ARG CG C 27.256 0.300 1
911 83 83 ARG CD C 43.423 0.300 1
912 83 83 ARG N N 125.238 0.300 1
913 84 84 ASN H H 8.930 0.030 1
914 84 84 ASN HA H 4.529 0.030 1
915 84 84 ASN HB2 H 2.969 0.030 2
916 84 84 ASN HB3 H 2.912 0.030 2
917 84 84 ASN HD21 H 6.962 0.030 2
918 84 84 ASN HD22 H 7.696 0.030 2
919 84 84 ASN C C 174.556 0.300 1
920 84 84 ASN CA C 53.766 0.300 1
921 84 84 ASN CB C 38.052 0.300 1
922 84 84 ASN N N 116.374 0.300 1
923 84 84 ASN ND2 N 112.409 0.300 1
924 85 85 GLU H H 7.773 0.030 1
925 85 85 GLU HA H 4.202 0.030 1
926 85 85 GLU HB2 H 2.049 0.030 2
927 85 85 GLU HB3 H 1.675 0.030 2
928 85 85 GLU HG2 H 2.065 0.030 2
929 85 85 GLU HG3 H 2.065 0.030 2
930 85 85 GLU C C 175.583 0.300 1
931 85 85 GLU CA C 57.747 0.300 1
932 85 85 GLU CB C 30.770 0.300 1
933 85 85 GLU CG C 36.059 0.300 1
934 85 85 GLU N N 119.929 0.300 1
935 86 86 HIS H H 8.478 0.030 1
936 86 86 HIS HA H 4.620 0.030 1
937 86 86 HIS HB2 H 3.083 0.030 2
938 86 86 HIS HB3 H 2.935 0.030 2
939 86 86 HIS HD2 H 6.950 0.030 1
940 86 86 HIS HE1 H 7.854 0.030 1
941 86 86 HIS C C 175.648 0.300 1
942 86 86 HIS CA C 56.087 0.300 1
943 86 86 HIS CB C 29.857 0.300 1
944 86 86 HIS CD2 C 119.431 0.300 1
945 86 86 HIS CE1 C 138.059 0.300 1
946 86 86 HIS N N 120.368 0.300 1
947 87 87 GLY H H 8.237 0.030 1
948 87 87 GLY HA2 H 4.182 0.030 2
949 87 87 GLY HA3 H 3.987 0.030 2
950 87 87 GLY C C 173.918 0.300 1
951 87 87 GLY CA C 44.946 0.300 1
952 87 87 GLY N N 109.418 0.300 1
953 88 88 ARG H H 8.760 0.030 1
954 88 88 ARG HA H 4.231 0.030 1
955 88 88 ARG HB2 H 2.009 0.030 2
956 88 88 ARG HB3 H 1.920 0.030 2
957 88 88 ARG HG2 H 1.612 0.030 2
958 88 88 ARG HG3 H 1.620 0.030 2
959 88 88 ARG HD2 H 3.160 0.030 2
960 88 88 ARG HD3 H 3.160 0.030 2
961 88 88 ARG C C 175.700 0.300 1
962 88 88 ARG CA C 56.782 0.300 1
963 88 88 ARG CB C 31.090 0.300 1
964 88 88 ARG CG C 26.970 0.300 1
965 88 88 ARG CD C 43.369 0.300 1
966 88 88 ARG N N 122.179 0.300 1
967 89 89 ARG H H 8.804 0.030 1
968 89 89 ARG HA H 5.379 0.030 1
969 89 89 ARG HB2 H 1.855 0.030 2
970 89 89 ARG HB3 H 1.699 0.030 2
971 89 89 ARG HG2 H 1.674 0.030 2
972 89 89 ARG HG3 H 1.540 0.030 2
973 89 89 ARG HD2 H 3.191 0.030 2
974 89 89 ARG HD3 H 3.010 0.030 2
975 89 89 ARG C C 175.843 0.300 1
976 89 89 ARG CA C 55.055 0.300 1
977 89 89 ARG CB C 31.477 0.300 1
978 89 89 ARG CG C 28.291 0.300 1
979 89 89 ARG CD C 43.680 0.300 1
980 89 89 ARG N N 125.887 0.300 1
981 90 90 ARG H H 8.822 0.030 1
982 90 90 ARG HA H 4.820 0.030 1
983 90 90 ARG HB2 H 2.120 0.030 2
984 90 90 ARG HB3 H 1.882 0.030 2
985 90 90 ARG HG2 H 1.780 0.030 2
986 90 90 ARG HG3 H 1.780 0.030 2
987 90 90 ARG HD2 H 3.037 0.030 2
988 90 90 ARG HD3 H 3.348 0.030 2
989 90 90 ARG C C 175.115 0.300 1
990 90 90 ARG CA C 54.563 0.300 1
991 90 90 ARG CB C 33.512 0.300 1
992 90 90 ARG CG C 27.219 0.300 1
993 90 90 ARG CD C 43.607 0.300 1
994 90 90 ARG N N 123.152 0.300 1
995 91 91 LYS H H 9.192 0.030 1
996 91 91 LYS HA H 4.817 0.030 1
997 91 91 LYS HB2 H 2.261 0.030 2
998 91 91 LYS HB3 H 1.791 0.030 2
999 91 91 LYS HG2 H 1.772 0.030 2
1000 91 91 LYS HG3 H 1.820 0.030 2
1001 91 91 LYS HD2 H 1.901 0.030 2
1002 91 91 LYS HD3 H 1.864 0.030 2
1003 91 91 LYS HE2 H 3.129 0.030 2
1004 91 91 LYS HE3 H 3.104 0.030 2
1005 91 91 LYS C C 175.427 0.300 1
1006 91 91 LYS CA C 57.773 0.300 1
1007 91 91 LYS CB C 33.815 0.300 1
1008 91 91 LYS CG C 25.610 0.300 1
1009 91 91 LYS CD C 29.093 0.300 1
1010 91 91 LYS CE C 41.916 0.300 1
1011 91 91 LYS N N 122.798 0.300 1
1012 92 92 ILE H H 7.874 0.030 1
1013 92 92 ILE HA H 5.859 0.030 1
1014 92 92 ILE HB H 2.167 0.030 1
1015 92 92 ILE HG12 H 1.610 0.030 2
1016 92 92 ILE HG13 H 1.069 0.030 2
1017 92 92 ILE HG2 H 1.438 0.030 1
1018 92 92 ILE HD1 H 0.861 0.030 1
1019 92 92 ILE C C 174.868 0.300 1
1020 92 92 ILE CA C 59.881 0.300 1
1021 92 92 ILE CB C 42.578 0.300 1
1022 92 92 ILE CG1 C 26.154 0.300 1
1023 92 92 ILE CG2 C 19.488 0.300 1
1024 92 92 ILE CD1 C 14.056 0.300 1
1025 92 92 ILE N N 114.934 0.300 1
1026 93 93 LYS H H 9.224 0.030 1
1027 93 93 LYS HA H 4.535 0.030 1
1028 93 93 LYS HB2 H 1.225 0.030 2
1029 93 93 LYS HB3 H 1.164 0.030 2
1030 93 93 LYS HG2 H 0.245 0.030 2
1031 93 93 LYS HG3 H 0.513 0.030 2
1032 93 93 LYS HD2 H 0.076 0.030 2
1033 93 93 LYS HD3 H 0.635 0.030 2
1034 93 93 LYS HE2 H 1.284 0.030 2
1035 93 93 LYS HE3 H 0.567 0.030 2
1036 93 93 LYS C C 171.682 0.300 1
1037 93 93 LYS CA C 55.445 0.300 1
1038 93 93 LYS CB C 35.828 0.300 1
1039 93 93 LYS CG C 24.302 0.300 1
1040 93 93 LYS CD C 29.220 0.300 1
1041 93 93 LYS CE C 40.856 0.300 1
1042 93 93 LYS N N 118.523 0.300 1
1043 94 94 ARG H H 7.966 0.030 1
1044 94 94 ARG HA H 4.383 0.030 1
1045 94 94 ARG HB2 H 0.425 0.030 2
1046 94 94 ARG HB3 H -1.064 0.030 2
1047 94 94 ARG HG2 H -0.319 0.030 2
1048 94 94 ARG HG3 H 0.358 0.030 2
1049 94 94 ARG HD2 H 1.644 0.030 2
1050 94 94 ARG HD3 H 1.737 0.030 2
1051 94 94 ARG C C 175.362 0.300 1
1052 94 94 ARG CA C 53.642 0.300 1
1053 94 94 ARG CB C 30.388 0.300 1
1054 94 94 ARG CG C 27.693 0.300 1
1055 94 94 ARG CD C 42.464 0.300 1
1056 94 94 ARG N N 124.609 0.300 1
1057 95 95 ASP H H 9.165 0.030 1
1058 95 95 ASP HA H 4.925 0.030 1
1059 95 95 ASP HB2 H 2.430 0.030 2
1060 95 95 ASP HB3 H 2.002 0.030 2
1061 95 95 ASP C C 174.204 0.300 1
1062 95 95 ASP CA C 52.131 0.300 1
1063 95 95 ASP CB C 44.802 0.300 1
1064 95 95 ASP N N 127.121 0.300 1
1065 96 96 ILE H H 8.453 0.030 1
1066 96 96 ILE HA H 3.979 0.030 1
1067 96 96 ILE HB H 1.524 0.030 1
1068 96 96 ILE HG12 H 1.094 0.030 2
1069 96 96 ILE HG13 H 0.842 0.030 2
1070 96 96 ILE HG2 H 0.663 0.030 1
1071 96 96 ILE HD1 H 0.561 0.030 1
1072 96 96 ILE C C 176.116 0.300 1
1073 96 96 ILE CA C 60.441 0.300 1
1074 96 96 ILE CB C 38.992 0.300 1
1075 96 96 ILE CG1 C 27.514 0.300 1
1076 96 96 ILE CG2 C 17.402 0.300 1
1077 96 96 ILE CD1 C 12.814 0.300 1
1078 96 96 ILE N N 120.764 0.300 1
1079 97 97 ILE H H 8.112 0.030 1
1080 97 97 ILE HA H 4.012 0.030 1
1081 97 97 ILE HB H 1.602 0.030 1
1082 97 97 ILE HG12 H 1.254 0.030 2
1083 97 97 ILE HG13 H 0.901 0.030 2
1084 97 97 ILE HG2 H 0.750 0.030 1
1085 97 97 ILE HD1 H 0.660 0.030 1
1086 97 97 ILE C C 175.154 0.300 1
1087 97 97 ILE CA C 60.897 0.300 1
1088 97 97 ILE CB C 38.874 0.300 1
1089 97 97 ILE CG1 C 27.622 0.300 1
1090 97 97 ILE CG2 C 17.325 0.300 1
1091 97 97 ILE CD1 C 13.151 0.300 1
1092 97 97 ILE N N 125.863 0.300 1
1093 98 98 ASP H H 8.341 0.030 1
1094 98 98 ASP HA H 4.536 0.030 1
1095 98 98 ASP HB2 H 2.538 0.030 2
1096 98 98 ASP HB3 H 2.410 0.030 2
1097 98 98 ASP C C 175.362 0.300 1
1098 98 98 ASP CA C 53.757 0.300 1
1099 98 98 ASP CB C 41.338 0.300 1
1100 98 98 ASP N N 125.615 0.300 1
1101 99 99 ILE H H 8.135 0.030 1
1102 99 99 ILE HA H 4.350 0.030 1
1103 99 99 ILE HB H 1.761 0.030 1
1104 99 99 ILE HG12 H 1.053 0.030 2
1105 99 99 ILE HG13 H 1.400 0.030 2
1106 99 99 ILE HG2 H 0.855 0.030 1
1107 99 99 ILE HD1 H 0.739 0.030 1
1108 99 99 ILE C C 174.387 0.300 1
1109 99 99 ILE CA C 58.643 0.300 1
1110 99 99 ILE CB C 38.540 0.300 1
1111 99 99 ILE CG1 C 26.820 0.300 1
1112 99 99 ILE CG2 C 17.061 0.300 1
1113 99 99 ILE CD1 C 12.758 0.300 1
1114 99 99 ILE N N 123.519 0.300 1
1115 100 100 PRO HA H 4.324 0.030 1
1116 100 100 PRO HB2 H 2.249 0.030 2
1117 100 100 PRO HB3 H 1.812 0.030 2
1118 100 100 PRO HG2 H 1.968 0.030 2
1119 100 100 PRO HG3 H 1.903 0.030 2
1120 100 100 PRO HD2 H 3.803 0.030 2
1121 100 100 PRO HD3 H 3.599 0.030 2
1122 100 100 PRO CA C 63.118 0.300 1
1123 100 100 PRO CB C 32.191 0.300 1
1124 100 100 PRO CG C 27.422 0.300 1
1125 100 100 PRO CD C 51.026 0.300 1
1126 101 101 LYS H H 8.525 0.030 1
1127 101 101 LYS HA H 4.229 0.030 1
1128 101 101 LYS HB2 H 1.767 0.030 2
1129 101 101 LYS HB3 H 1.700 0.030 2
1130 101 101 LYS HG2 H 1.385 0.030 2
1131 101 101 LYS HG3 H 1.433 0.030 2
1132 101 101 LYS HD2 H 1.634 0.030 2
1133 101 101 LYS HD3 H 1.634 0.030 2
1134 101 101 LYS HE2 H 2.982 0.030 2
1135 101 101 LYS HE3 H 2.982 0.030 2
1136 101 101 LYS C C 176.636 0.300 1
1137 101 101 LYS CA C 56.131 0.300 1
1138 101 101 LYS CB C 33.119 0.300 1
1139 101 101 LYS CG C 24.756 0.300 1
1140 101 101 LYS CD C 29.029 0.300 1
1141 101 101 LYS CE C 42.233 0.300 1
1142 101 101 LYS N N 122.511 0.300 1
1143 102 102 LYS H H 8.500 0.030 1
1144 102 102 LYS HA H 4.271 0.030 1
1145 102 102 LYS HB2 H 1.768 0.030 2
1146 102 102 LYS HB3 H 1.701 0.030 2
1147 102 102 LYS HG2 H 1.420 0.030 2
1148 102 102 LYS HG3 H 1.420 0.030 2
1149 102 102 LYS HD2 H 1.637 0.030 2
1150 102 102 LYS HD3 H 1.637 0.030 2
1151 102 102 LYS HE2 H 2.952 0.030 2
1152 102 102 LYS HE3 H 2.952 0.030 2
1153 102 102 LYS C C 177.000 0.300 1
1154 102 102 LYS CA C 56.329 0.300 1
1155 102 102 LYS CB C 33.038 0.300 1
1156 102 102 LYS CG C 24.698 0.300 1
1157 102 102 LYS CD C 28.958 0.300 1
1158 102 102 LYS CE C 42.091 0.300 1
1159 102 102 LYS N N 123.449 0.300 1
1160 103 103 GLY H H 8.438 0.030 1
1161 103 103 GLY HA2 H 3.851 0.030 2
1162 103 103 GLY HA3 H 3.851 0.030 2
1163 103 103 GLY C C 173.892 0.300 1
1164 103 103 GLY CA C 45.190 0.300 1
1165 103 103 GLY N N 110.828 0.300 1
1166 104 104 VAL H H 7.706 0.030 1
1167 104 104 VAL HA H 4.015 0.030 1
1168 104 104 VAL HB H 2.070 0.030 1
1169 104 104 VAL HG1 H 0.872 0.030 2
1170 104 104 VAL HG2 H 0.833 0.030 2
1171 104 104 VAL C C 176.311 0.300 1
1172 104 104 VAL CA C 63.506 0.300 1
1173 104 104 VAL CB C 32.986 0.300 1
1174 104 104 VAL CG1 C 21.546 0.300 2
1175 104 104 VAL CG2 C 19.955 0.300 2
1176 104 104 VAL N N 122.836 0.300 1
stop_
save_
save_assigned_chem_shift_list_1_2
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'3D 1H-15N NOESY'
'3D 1H-13C NOESY'
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 ADENOSINE-5'-TRIPHOSPHATE
_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
1 201 1 ATP H1' H 6.072 0.000 .
2 201 1 ATP H2 H 8.160 0.000 .
3 201 1 ATP H2' H 4.758 0.000 .
4 201 1 ATP H3' H 4.580 0.000 .
5 201 1 ATP H4' H 4.345 0.000 .
6 201 1 ATP H5'1 H 4.155 0.000 .
7 201 1 ATP H5'2 H 4.256 0.000 .
8 201 1 ATP H8 H 8.477 0.000 .
stop_
save_