data_19147
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
ZINC Binding Domain
;
_BMRB_accession_number 19147
_BMRB_flat_file_name bmr19147.str
_Entry_type original
_Submission_date 2013-04-06
_Accession_date 2013-04-06
_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 Frye Jeremiah J. .
2 Brown Nicholas G. .
3 Petzold Georg . .
4 Watson Edmond R. .
5 Royappa Grace R. .
6 Nourse Amanda . .
7 Jarvis Marc . .
8 Kriwacki Richard W. .
9 Peters Jan-Michael . .
10 Stark Holger . .
11 Schulman Brenda A. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 527
"13C chemical shifts" 355
"15N chemical shifts" 86
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2015-09-01 update BMRB 'update ambiguity codes'
2014-01-24 original author 'original release'
stop_
_Original_release_date 2015-09-01
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title
;
EM Structure of APC/C_CDH1-EMI1: multimodal mechanism of E3 ligase shutdown
;
_Citation_status submitted
_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 Frye Jeremiah . .
2 Brown Nicholas . .
3 Petzold Georg . .
4 Watson Edmond . .
5 Royappa Grace . .
6 Nourse Amanda . .
7 Jarvis Marc . .
8 Kriwacki Richard . .
9 Peters Jan-Michael . .
10 Stark Holger . .
11 Schulman Brenda . .
stop_
_Journal_abbreviation 'Nat. Struct. Biol.'
_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 'APC/C_CDH1-EMI1: multimodal mechanism of E3 ligase shutdown'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
APC/C_CDH1-EMI1 $APC-C_CDH1-EMI1
'ZINC ION_1' $entity_ZN
'ZINC ION_2' $entity_ZN
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_APC-C_CDH1-EMI1
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common APC/C_CDH1-EMI1
_Molecular_mass 9605.396
_Mol_thiol_state 'other bound and free'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 86
_Mol_residue_sequence
;
GSEVAKTLKKNESLKACIRC
NSPAKYDCYLQRATCKREGC
GFDYCTKCLCNYHTTKDCSD
GKLLKASCKIGPLPGTKKSK
KNLRRL
;
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 1 GLY 2 2 SER 3 3 GLU 4 4 VAL 5 5 ALA
6 6 LYS 7 7 THR 8 8 LEU 9 9 LYS 10 10 LYS
11 11 ASN 12 12 GLU 13 13 SER 14 14 LEU 15 15 LYS
16 16 ALA 17 17 CYS 18 18 ILE 19 19 ARG 20 20 CYS
21 21 ASN 22 22 SER 23 23 PRO 24 24 ALA 25 25 LYS
26 26 TYR 27 27 ASP 28 28 CYS 29 29 TYR 30 30 LEU
31 31 GLN 32 32 ARG 33 33 ALA 34 34 THR 35 35 CYS
36 36 LYS 37 37 ARG 38 38 GLU 39 39 GLY 40 40 CYS
41 41 GLY 42 42 PHE 43 43 ASP 44 44 TYR 45 45 CYS
46 46 THR 47 47 LYS 48 48 CYS 49 49 LEU 50 50 CYS
51 51 ASN 52 52 TYR 53 53 HIS 54 54 THR 55 55 THR
56 56 LYS 57 57 ASP 58 58 CYS 59 59 SER 60 60 ASP
61 61 GLY 62 62 LYS 63 63 LEU 64 64 LEU 65 65 LYS
66 66 ALA 67 67 SER 68 68 CYS 69 69 LYS 70 70 ILE
71 71 GLY 72 72 PRO 73 73 LEU 74 74 PRO 75 75 GLY
76 76 THR 77 77 LYS 78 78 LYS 79 79 SER 80 80 LYS
81 81 LYS 82 82 ASN 83 83 LEU 84 84 ARG 85 85 ARG
86 86 LEU
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-10-14
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 2M6N "3d Solution Structure Of Emi1 (early Mitotic Inhibitor 1)" 100.00 86 100.00 100.00 1.54e-52
PDB 4UI9 "Atomic Structure Of The Human Anaphase-promoting Complex" 98.84 447 100.00 100.00 2.35e-50
DBJ BAG37064 "unnamed protein product [Homo sapiens]" 98.84 447 100.00 100.00 2.81e-50
DBJ BAG51487 "unnamed protein product [Homo sapiens]" 98.84 401 100.00 100.00 5.79e-51
GB AAF04469 "F-box protein Fbx5 [Homo sapiens]" 98.84 447 100.00 100.00 2.33e-50
GB AAH18905 "F-box protein 5 [Homo sapiens]" 98.84 447 100.00 100.00 2.50e-50
GB AAL86610 "early mitotic inhibitor [Homo sapiens]" 98.84 447 100.00 100.00 2.33e-50
GB ABM82848 "F-box protein 5 [synthetic construct]" 98.84 447 100.00 100.00 2.50e-50
GB ABM86032 "F-box protein 5 [synthetic construct]" 98.84 447 100.00 100.00 2.50e-50
REF NP_001135994 "F-box only protein 5 isoform b [Homo sapiens]" 98.84 401 100.00 100.00 5.44e-51
REF NP_036309 "F-box only protein 5 isoform a [Homo sapiens]" 98.84 447 100.00 100.00 2.33e-50
REF XP_001096104 "PREDICTED: f-box only protein 5 isoform 3 [Macaca mulatta]" 98.84 448 98.82 100.00 6.43e-50
REF XP_001141083 "PREDICTED: F-box only protein 5 isoform X2 [Pan troglodytes]" 98.84 401 100.00 100.00 5.44e-51
REF XP_002747165 "PREDICTED: F-box only protein 5 isoform X1 [Callithrix jacchus]" 98.84 444 97.65 98.82 1.98e-49
SP Q9UKT4 "RecName: Full=F-box only protein 5; AltName: Full=Early mitotic inhibitor 1" 98.84 447 100.00 100.00 2.33e-50
stop_
save_
#############
# Ligands #
#############
save_ZN
_Saveframe_category ligand
_Mol_type "non-polymer (NON-POLYMER)"
_Name_common 'ZINC ION'
_BMRB_code ZN
_PDB_code ZN
_Molecular_mass 65.409
_Mol_charge 2
_Mol_paramagnetic no
_Mol_aromatic no
_Details .
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
ZN ZN ZN . 2 . ?
stop_
_Mol_thiol_state 'not present'
_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
$APC-C_CDH1-EMI1 Human 9606 Eukaryota Metazoa Homo sapiens
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
$APC-C_CDH1-EMI1 'recombinant technology' . Escherichia coli . pGEX4T1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$APC-C_CDH1-EMI1 0.8 mM '[U-100% 13C; U-100% 15N]'
H2O 90 % 'natural abundance'
D2O 10 % 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_CYANA
_Saveframe_category software
_Name CYANA
_Version 2.1
loop_
_Vendor
_Address
_Electronic_address
'Guntert, Mumenthaler and Wuthrich' . .
stop_
loop_
_Task
'structure solution'
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_Field_strength 800
_Details .
save_
save_spectrometer_2
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_Field_strength 600
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_2D_1H-15N_HSQC_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC'
_Sample_label $sample_1
save_
save_2D_1H-15N_HSQC_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-15N HSQC'
_Sample_label $sample_1
save_
save_2D_1H-13C_HSQC_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-13C HSQC'
_Sample_label $sample_1
save_
save_3D_HNCACB_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCACB'
_Sample_label $sample_1
save_
save_3D_HNCA_5
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HNCA'
_Sample_label $sample_1
save_
save_3D_CBCA(CO)NH_6
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D CBCA(CO)NH'
_Sample_label $sample_1
save_
save_3D_HCCH-TOCSY_7
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D HCCH-TOCSY'
_Sample_label $sample_1
save_
save_3D_H(CCO)NH_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D H(CCO)NH'
_Sample_label $sample_1
save_
save_3D_1H-15N_NOESY_9
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-15N NOESY'
_Sample_label $sample_1
save_
save_3D_1H-13C_NOESY_aliphatic_10
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-13C NOESY aliphatic'
_Sample_label $sample_1
save_
save_3D_1H-13C_NOESY_aromatic_11
_Saveframe_category NMR_applied_experiment
_Experiment_name '3D 1H-13C NOESY aromatic'
_Sample_label $sample_1
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
'ionic strength' 50 . mM
pH 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
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-15N HSQC'
'2D 1H-13C HSQC'
'3D HNCACB'
'3D HCCH-TOCSY'
'3D H(CCO)NH'
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 APC/C_CDH1-EMI1
_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 2 2 SER HA H 4.341 0.020 1
2 2 2 SER HB2 H 3.788 0.020 2
3 2 2 SER HB3 H 3.788 0.020 2
4 2 2 SER CA C 58.096 0.300 1
5 2 2 SER CB C 63.354 0.300 1
6 3 3 GLU H H 8.675 0.020 1
7 3 3 GLU HA H 4.246 0.020 1
8 3 3 GLU HB2 H 1.958 0.020 2
9 3 3 GLU HB3 H 1.854 0.020 2
10 3 3 GLU HG2 H 2.110 0.020 2
11 3 3 GLU HG3 H 2.110 0.020 2
12 3 3 GLU C C 176.655 0.300 1
13 3 3 GLU CA C 56.160 0.300 1
14 3 3 GLU CB C 29.450 0.300 1
15 3 3 GLU CG C 36.237 0.300 1
16 3 3 GLU N N 123.284 0.300 1
17 4 4 VAL H H 8.100 0.020 1
18 4 4 VAL HA H 3.963 0.020 1
19 4 4 VAL HB H 1.971 0.020 1
20 4 4 VAL HG1 H 0.862 0.020 2
21 4 4 VAL HG2 H 0.855 0.020 2
22 4 4 VAL C C 176.110 0.300 1
23 4 4 VAL CA C 62.034 0.300 1
24 4 4 VAL CB C 32.213 0.300 1
25 4 4 VAL CG1 C 20.212 0.300 1
26 4 4 VAL CG2 C 20.678 0.300 1
27 4 4 VAL N N 121.453 0.300 1
28 5 5 ALA H H 8.274 0.020 1
29 5 5 ALA HA H 4.202 0.020 1
30 5 5 ALA HB H 1.299 0.020 1
31 5 5 ALA C C 177.887 0.300 1
32 5 5 ALA CA C 52.245 0.300 1
33 5 5 ALA CB C 18.705 0.300 1
34 5 5 ALA N N 127.448 0.300 1
35 6 6 LYS H H 8.212 0.020 1
36 6 6 LYS HA H 4.230 0.020 1
37 6 6 LYS HB2 H 1.746 0.020 2
38 6 6 LYS HB3 H 1.673 0.020 2
39 6 6 LYS HG2 H 1.358 0.020 2
40 6 6 LYS HG3 H 1.358 0.020 2
41 6 6 LYS HD2 H 1.714 0.020 2
42 6 6 LYS HD3 H 1.714 0.020 2
43 6 6 LYS HE2 H 2.903 0.020 2
44 6 6 LYS HE3 H 2.903 0.020 2
45 6 6 LYS C C 175.280 0.300 1
46 6 6 LYS CA C 56.123 0.300 1
47 6 6 LYS CB C 32.499 0.300 1
48 6 6 LYS CG C 24.370 0.300 1
49 6 6 LYS CD C 29.064 0.300 1
50 6 6 LYS CE C 41.747 0.300 1
51 6 6 LYS N N 120.601 0.300 1
52 7 7 THR H H 8.000 0.020 1
53 7 7 THR HA H 4.232 0.020 1
54 7 7 THR HB H 4.129 0.020 1
55 7 7 THR HG2 H 1.111 0.020 1
56 7 7 THR C C 174.332 0.300 1
57 7 7 THR CA C 61.555 0.300 1
58 7 7 THR CB C 69.505 0.300 1
59 7 7 THR CG2 C 21.212 0.300 1
60 7 7 THR N N 115.127 0.300 1
61 8 8 LEU H H 8.153 0.020 1
62 8 8 LEU HA H 4.271 0.020 1
63 8 8 LEU HB2 H 1.553 0.020 2
64 8 8 LEU HB3 H 1.499 0.020 2
65 8 8 LEU HG H 1.504 0.020 1
66 8 8 LEU HD1 H 0.830 0.020 2
67 8 8 LEU HD2 H 0.780 0.020 2
68 8 8 LEU C C 174.474 0.300 1
69 8 8 LEU CA C 54.689 0.300 1
70 8 8 LEU CB C 41.856 0.300 1
71 8 8 LEU CG C 26.469 0.300 1
72 8 8 LEU CD1 C 24.484 0.300 1
73 8 8 LEU CD2 C 23.098 0.300 1
74 8 8 LEU N N 124.868 0.300 1
75 9 9 LYS H H 8.099 0.020 1
76 9 9 LYS HA H 4.213 0.020 1
77 9 9 LYS HB2 H 1.627 0.020 2
78 9 9 LYS HB3 H 1.627 0.020 2
79 9 9 LYS HG2 H 1.318 0.020 2
80 9 9 LYS HG3 H 1.318 0.020 2
81 9 9 LYS HD2 H 1.727 0.020 2
82 9 9 LYS HD3 H 1.727 0.020 2
83 9 9 LYS HE2 H 2.921 0.020 2
84 9 9 LYS HE3 H 2.921 0.020 2
85 9 9 LYS C C 176.252 0.300 1
86 9 9 LYS CA C 55.405 0.300 1
87 9 9 LYS CB C 32.467 0.300 1
88 9 9 LYS CG C 24.277 0.300 1
89 9 9 LYS CD C 28.642 0.300 1
90 9 9 LYS CE C 41.652 0.300 1
91 9 9 LYS N N 121.871 0.300 1
92 10 10 LYS H H 8.079 0.020 1
93 10 10 LYS HA H 4.216 0.020 1
94 10 10 LYS HB2 H 1.602 0.020 2
95 10 10 LYS HB3 H 1.602 0.020 2
96 10 10 LYS HG2 H 1.323 0.020 2
97 10 10 LYS HG3 H 1.323 0.020 2
98 10 10 LYS HD2 H 1.713 0.020 2
99 10 10 LYS HD3 H 1.713 0.020 2
100 10 10 LYS HE2 H 2.915 0.020 2
101 10 10 LYS HE3 H 2.915 0.020 2
102 10 10 LYS C C 176.394 0.300 1
103 10 10 LYS CA C 56.518 0.300 1
104 10 10 LYS CB C 32.825 0.300 1
105 10 10 LYS CG C 24.229 0.300 1
106 10 10 LYS CD C 28.595 0.300 1
107 10 10 LYS CE C 41.666 0.300 1
108 10 10 LYS N N 122.056 0.300 1
109 11 11 ASN H H 8.455 0.020 1
110 11 11 ASN HA H 4.597 0.020 1
111 11 11 ASN HB2 H 2.750 0.020 2
112 11 11 ASN HB3 H 2.660 0.020 2
113 11 11 ASN HD21 H 7.553 0.020 2
114 11 11 ASN HD22 H 6.860 0.020 2
115 11 11 ASN C C 175.209 0.300 1
116 11 11 ASN CA C 52.699 0.300 1
117 11 11 ASN CB C 38.192 0.300 1
118 11 11 ASN N N 119.458 0.300 1
119 11 11 ASN ND2 N 112.766 0.300 1
120 12 12 GLU H H 8.298 0.020 1
121 12 12 GLU HA H 4.373 0.020 1
122 12 12 GLU HB2 H 1.980 0.020 2
123 12 12 GLU HB3 H 1.898 0.020 2
124 12 12 GLU HG2 H 2.181 0.020 2
125 12 12 GLU HG3 H 2.181 0.020 2
126 12 12 GLU C C 176.252 0.300 1
127 12 12 GLU CA C 56.171 0.300 1
128 12 12 GLU CB C 30.369 0.300 1
129 12 12 GLU CG C 36.011 0.300 1
130 12 12 GLU N N 121.687 0.300 1
131 13 13 SER H H 8.473 0.020 1
132 13 13 SER HA H 4.532 0.020 1
133 13 13 SER HB2 H 3.903 0.020 2
134 13 13 SER HB3 H 3.903 0.020 2
135 13 13 SER C C 173.739 0.300 1
136 13 13 SER CA C 57.880 0.300 1
137 13 13 SER CB C 63.498 0.300 1
138 13 13 SER N N 116.813 0.300 1
139 14 14 LEU H H 8.089 0.020 1
140 14 14 LEU HA H 4.914 0.020 1
141 14 14 LEU HB2 H 1.523 0.020 2
142 14 14 LEU HB3 H 1.253 0.020 2
143 14 14 LEU HG H 1.468 0.020 1
144 14 14 LEU HD1 H 0.701 0.020 2
145 14 14 LEU HD2 H 0.701 0.020 2
146 14 14 LEU C C 176.963 0.300 1
147 14 14 LEU CA C 54.055 0.300 1
148 14 14 LEU CB C 44.013 0.300 1
149 14 14 LEU CG C 26.498 0.300 1
150 14 14 LEU CD1 C 23.068 0.300 1
151 14 14 LEU N N 123.914 0.300 1
152 15 15 LYS H H 8.548 0.020 1
153 15 15 LYS HA H 4.323 0.020 1
154 15 15 LYS HB2 H 1.646 0.020 2
155 15 15 LYS HB3 H 1.193 0.020 2
156 15 15 LYS HG2 H 0.973 0.020 2
157 15 15 LYS HG3 H 0.973 0.020 2
158 15 15 LYS HD2 H 1.317 0.020 2
159 15 15 LYS HD3 H 1.010 0.020 2
160 15 15 LYS HE2 H 2.278 0.020 2
161 15 15 LYS HE3 H 1.932 0.020 2
162 15 15 LYS HZ H 6.737 0.020 1
163 15 15 LYS C C 174.711 0.300 1
164 15 15 LYS CA C 53.956 0.300 1
165 15 15 LYS CB C 35.171 0.300 1
166 15 15 LYS CG C 24.820 0.300 1
167 15 15 LYS CD C 28.278 0.300 1
168 15 15 LYS CE C 40.995 0.300 1
169 15 15 LYS N N 121.013 0.300 1
170 16 16 ALA H H 8.119 0.020 1
171 16 16 ALA HA H 4.424 0.020 1
172 16 16 ALA HB H 1.070 0.020 1
173 16 16 ALA C C 176.513 0.300 1
174 16 16 ALA CA C 50.701 0.300 1
175 16 16 ALA CB C 19.404 0.300 1
176 16 16 ALA N N 124.835 0.300 1
177 17 17 CYS H H 9.517 0.020 1
178 17 17 CYS HA H 4.530 0.020 1
179 17 17 CYS HB2 H 2.866 0.020 2
180 17 17 CYS HB3 H 3.183 0.020 2
181 17 17 CYS C C 179.428 0.300 1
182 17 17 CYS CA C 59.687 0.300 1
183 17 17 CYS CB C 31.087 0.300 1
184 17 17 CYS N N 125.963 0.300 1
185 18 18 ILE H H 7.244 0.020 1
186 18 18 ILE HA H 4.039 0.020 1
187 18 18 ILE HB H 1.821 0.020 1
188 18 18 ILE HG12 H 0.673 0.020 2
189 18 18 ILE HG13 H 1.098 0.020 2
190 18 18 ILE HG2 H 0.768 0.020 1
191 18 18 ILE HD1 H 0.726 0.020 1
192 18 18 ILE C C 175.825 0.300 1
193 18 18 ILE CA C 62.353 0.300 1
194 18 18 ILE CB C 37.671 0.300 1
195 18 18 ILE CG1 C 26.118 0.300 1
196 18 18 ILE CG2 C 17.899 0.300 1
197 18 18 ILE CD1 C 14.686 0.300 1
198 18 18 ILE N N 124.917 0.300 1
199 19 19 ARG H H 9.392 0.020 1
200 19 19 ARG HA H 4.235 0.020 1
201 19 19 ARG HB2 H 1.478 0.020 2
202 19 19 ARG HB3 H 1.576 0.020 2
203 19 19 ARG HG2 H 1.139 0.020 2
204 19 19 ARG HG3 H 1.088 0.020 2
205 19 19 ARG HD2 H 2.673 0.020 2
206 19 19 ARG HD3 H 2.290 0.020 2
207 19 19 ARG HE H 7.085 0.020 1
208 19 19 ARG C C 177.413 0.300 1
209 19 19 ARG CA C 57.820 0.300 1
210 19 19 ARG CB C 31.496 0.300 1
211 19 19 ARG CG C 27.093 0.300 1
212 19 19 ARG CD C 42.856 0.300 1
213 19 19 ARG N N 124.247 0.300 1
214 20 20 CYS H H 8.541 0.020 1
215 20 20 CYS HA H 4.933 0.020 1
216 20 20 CYS HB2 H 3.122 0.020 2
217 20 20 CYS HB3 H 2.558 0.020 2
218 20 20 CYS C C 178.409 0.300 1
219 20 20 CYS CA C 58.663 0.300 1
220 20 20 CYS CB C 32.067 0.300 1
221 20 20 CYS N N 118.959 0.300 1
222 21 21 ASN H H 8.533 0.020 1
223 21 21 ASN HA H 4.422 0.020 1
224 21 21 ASN HB2 H 3.065 0.020 2
225 21 21 ASN HB3 H 2.792 0.020 2
226 21 21 ASN HD21 H 6.684 0.020 2
227 21 21 ASN HD22 H 7.413 0.020 2
228 21 21 ASN C C 174.237 0.300 1
229 21 21 ASN CA C 55.172 0.300 1
230 21 21 ASN CB C 38.545 0.300 1
231 21 21 ASN N N 120.450 0.300 1
232 21 21 ASN ND2 N 112.110 0.300 1
233 22 22 SER H H 8.742 0.020 1
234 22 22 SER HA H 4.643 0.020 1
235 22 22 SER HB2 H 4.006 0.020 2
236 22 22 SER HB3 H 4.006 0.020 2
237 22 22 SER CA C 58.269 0.300 1
238 22 22 SER CB C 61.998 0.300 1
239 22 22 SER N N 119.717 0.300 1
240 23 23 PRO HA H 4.375 0.020 1
241 23 23 PRO HB2 H 1.742 0.020 2
242 23 23 PRO HB3 H 2.198 0.020 2
243 23 23 PRO HG2 H 1.921 0.020 2
244 23 23 PRO HG3 H 2.051 0.020 2
245 23 23 PRO HD2 H 3.791 0.020 2
246 23 23 PRO HD3 H 3.605 0.020 2
247 23 23 PRO CA C 64.211 0.300 1
248 23 23 PRO CB C 31.883 0.300 1
249 23 23 PRO CG C 27.740 0.300 1
250 23 23 PRO CD C 50.001 0.300 1
251 24 24 ALA H H 8.732 0.020 1
252 24 24 ALA HA H 4.756 0.020 1
253 24 24 ALA HB H 0.958 0.020 1
254 24 24 ALA C C 176.157 0.300 1
255 24 24 ALA CA C 49.817 0.300 1
256 24 24 ALA CB C 19.920 0.300 1
257 24 24 ALA N N 126.670 0.300 1
258 25 25 LYS H H 8.045 0.020 1
259 25 25 LYS HA H 4.260 0.020 1
260 25 25 LYS HB2 H 1.609 0.020 2
261 25 25 LYS HB3 H 1.609 0.020 2
262 25 25 LYS HG2 H 1.179 0.020 2
263 25 25 LYS HG3 H 1.179 0.020 2
264 25 25 LYS HD2 H 1.375 0.020 2
265 25 25 LYS HD3 H 1.375 0.020 2
266 25 25 LYS HE2 H 2.843 0.020 2
267 25 25 LYS HE3 H 2.843 0.020 2
268 25 25 LYS HZ H 6.456 0.020 1
269 25 25 LYS C C 175.612 0.300 1
270 25 25 LYS CA C 56.269 0.300 1
271 25 25 LYS CB C 32.912 0.300 1
272 25 25 LYS CG C 24.416 0.300 1
273 25 25 LYS CD C 28.598 0.300 1
274 25 25 LYS CE C 41.548 0.300 1
275 25 25 LYS N N 122.456 0.300 1
276 26 26 TYR H H 8.734 0.020 1
277 26 26 TYR HA H 5.275 0.020 1
278 26 26 TYR HB2 H 2.644 0.020 2
279 26 26 TYR HB3 H 2.571 0.020 2
280 26 26 TYR HD1 H 6.853 0.020 1
281 26 26 TYR HD2 H 6.853 0.020 1
282 26 26 TYR HE1 H 6.678 0.020 1
283 26 26 TYR HE2 H 6.678 0.020 1
284 26 26 TYR C C 173.550 0.300 1
285 26 26 TYR CA C 54.572 0.300 1
286 26 26 TYR CB C 40.463 0.300 1
287 26 26 TYR CD2 C 133.136 0.300 1
288 26 26 TYR CE2 C 118.365 0.300 1
289 26 26 TYR N N 128.452 0.300 1
290 27 27 ASP H H 8.714 0.020 1
291 27 27 ASP HA H 4.525 0.020 1
292 27 27 ASP HB2 H 2.599 0.020 2
293 27 27 ASP HB3 H 2.120 0.020 2
294 27 27 ASP C C 175.920 0.300 1
295 27 27 ASP CA C 51.470 0.300 1
296 27 27 ASP CB C 42.426 0.300 1
297 27 27 ASP N N 129.563 0.300 1
298 28 28 CYS H H 8.226 0.020 1
299 28 28 CYS HA H 3.753 0.020 1
300 28 28 CYS HB2 H 2.856 0.020 2
301 28 28 CYS HB3 H 2.478 0.020 2
302 28 28 CYS C C 175.043 0.300 1
303 28 28 CYS CA C 58.504 0.300 1
304 28 28 CYS CB C 26.501 0.300 1
305 28 28 CYS N N 122.534 0.300 1
306 29 29 TYR H H 8.206 0.020 1
307 29 29 TYR HA H 4.319 0.020 1
308 29 29 TYR HB2 H 3.039 0.020 2
309 29 29 TYR HB3 H 3.039 0.020 2
310 29 29 TYR HD1 H 7.094 0.020 1
311 29 29 TYR HD2 H 7.094 0.020 1
312 29 29 TYR HE1 H 6.734 0.020 1
313 29 29 TYR HE2 H 6.734 0.020 1
314 29 29 TYR C C 177.722 0.300 1
315 29 29 TYR CA C 59.695 0.300 1
316 29 29 TYR CB C 37.305 0.300 1
317 29 29 TYR CD1 C 133.350 0.300 1
318 29 29 TYR CE1 C 118.365 0.300 1
319 29 29 TYR N N 123.853 0.300 1
320 30 30 LEU H H 7.681 0.020 1
321 30 30 LEU HA H 4.068 0.020 1
322 30 30 LEU HB2 H 1.145 0.020 2
323 30 30 LEU HB3 H 1.433 0.020 2
324 30 30 LEU HG H 1.583 0.020 1
325 30 30 LEU HD1 H 0.690 0.020 2
326 30 30 LEU HD2 H 0.715 0.020 2
327 30 30 LEU C C 177.058 0.300 1
328 30 30 LEU CA C 53.970 0.300 1
329 30 30 LEU CB C 42.216 0.300 1
330 30 30 LEU CG C 26.444 0.300 1
331 30 30 LEU CD1 C 25.105 0.300 1
332 30 30 LEU CD2 C 21.315 0.300 1
333 30 30 LEU N N 117.184 0.300 1
334 31 31 GLN H H 7.740 0.020 1
335 31 31 GLN HA H 3.551 0.020 1
336 31 31 GLN HB2 H 2.172 0.020 2
337 31 31 GLN HB3 H 2.341 0.020 2
338 31 31 GLN HG2 H 2.112 0.020 2
339 31 31 GLN HG3 H 2.112 0.020 2
340 31 31 GLN HE21 H 6.789 0.020 2
341 31 31 GLN HE22 H 7.653 0.020 2
342 31 31 GLN C C 173.739 0.300 1
343 31 31 GLN CA C 57.133 0.300 1
344 31 31 GLN CB C 25.119 0.300 1
345 31 31 GLN CG C 34.253 0.300 1
346 31 31 GLN N N 115.267 0.300 1
347 31 31 GLN NE2 N 114.002 0.300 1
348 32 32 ARG H H 7.213 0.020 1
349 32 32 ARG HA H 5.053 0.020 1
350 32 32 ARG HB2 H 1.014 0.020 2
351 32 32 ARG HB3 H 0.924 0.020 2
352 32 32 ARG HG2 H 0.449 0.020 2
353 32 32 ARG HG3 H 0.449 0.020 2
354 32 32 ARG HD2 H 2.284 0.020 2
355 32 32 ARG HD3 H 1.086 0.020 2
356 32 32 ARG HE H 8.395 0.020 1
357 32 32 ARG C C 173.384 0.300 1
358 32 32 ARG CA C 52.928 0.300 1
359 32 32 ARG CB C 36.499 0.300 1
360 32 32 ARG CG C 25.113 0.300 1
361 32 32 ARG CD C 43.071 0.300 1
362 32 32 ARG N N 120.485 0.300 1
363 33 33 ALA H H 8.763 0.020 1
364 33 33 ALA HA H 5.295 0.020 1
365 33 33 ALA HB H 0.205 0.020 1
366 33 33 ALA C C 174.522 0.300 1
367 33 33 ALA CA C 49.099 0.300 1
368 33 33 ALA CB C 20.309 0.300 1
369 33 33 ALA N N 130.237 0.300 1
370 34 34 THR H H 8.269 0.020 1
371 34 34 THR HA H 4.904 0.020 1
372 34 34 THR HB H 3.446 0.020 1
373 34 34 THR HG2 H 0.971 0.020 1
374 34 34 THR C C 173.597 0.300 1
375 34 34 THR CA C 60.450 0.300 1
376 34 34 THR CB C 70.553 0.300 1
377 34 34 THR CG2 C 21.948 0.300 1
378 34 34 THR N N 114.351 0.300 1
379 35 35 CYS H H 9.133 0.020 1
380 35 35 CYS HA H 3.909 0.020 1
381 35 35 CYS HB2 H 3.480 0.020 2
382 35 35 CYS HB3 H 3.114 0.020 2
383 35 35 CYS C C 175.825 0.300 1
384 35 35 CYS CA C 61.216 0.300 1
385 35 35 CYS CB C 31.563 0.300 1
386 35 35 CYS N N 133.180 0.300 1
387 36 36 LYS H H 8.343 0.020 1
388 36 36 LYS HA H 4.324 0.020 1
389 36 36 LYS HB2 H 2.001 0.020 2
390 36 36 LYS HB3 H 1.605 0.020 2
391 36 36 LYS HG2 H 1.444 0.020 2
392 36 36 LYS HG3 H 1.444 0.020 2
393 36 36 LYS HD2 H 1.606 0.020 2
394 36 36 LYS HD3 H 1.606 0.020 2
395 36 36 LYS HE2 H 2.831 0.020 2
396 36 36 LYS HE3 H 2.831 0.020 2
397 36 36 LYS C C 176.323 0.300 1
398 36 36 LYS CA C 55.921 0.300 1
399 36 36 LYS CB C 32.422 0.300 1
400 36 36 LYS CG C 24.738 0.300 1
401 36 36 LYS CD C 28.633 0.300 1
402 36 36 LYS CE C 41.662 0.300 1
403 36 36 LYS N N 125.753 0.300 1
404 37 37 ARG H H 9.381 0.020 1
405 37 37 ARG HA H 4.133 0.020 1
406 37 37 ARG HB2 H 1.699 0.020 2
407 37 37 ARG HB3 H 1.978 0.020 2
408 37 37 ARG HG2 H 1.642 0.020 2
409 37 37 ARG HG3 H 1.511 0.020 2
410 37 37 ARG HD2 H 3.271 0.020 2
411 37 37 ARG HD3 H 3.183 0.020 2
412 37 37 ARG C C 177.650 0.300 1
413 37 37 ARG CA C 56.595 0.300 1
414 37 37 ARG CB C 30.759 0.300 1
415 37 37 ARG CG C 26.693 0.300 1
416 37 37 ARG CD C 43.120 0.300 1
417 37 37 ARG N N 127.726 0.300 1
418 38 38 GLU H H 9.079 0.020 1
419 38 38 GLU HA H 3.933 0.020 1
420 38 38 GLU HB2 H 1.949 0.020 2
421 38 38 GLU HB3 H 1.886 0.020 2
422 38 38 GLU HG2 H 2.205 0.020 2
423 38 38 GLU HG3 H 2.205 0.020 2
424 38 38 GLU C C 177.342 0.300 1
425 38 38 GLU CA C 58.288 0.300 1
426 38 38 GLU CB C 28.628 0.300 1
427 38 38 GLU CG C 35.622 0.300 1
428 38 38 GLU N N 131.710 0.300 1
429 39 39 GLY H H 8.693 0.020 1
430 39 39 GLY HA2 H 4.085 0.020 1
431 39 39 GLY HA3 H 3.663 0.020 1
432 39 39 GLY C C 173.431 0.300 1
433 39 39 GLY CA C 44.725 0.300 1
434 39 39 GLY N N 112.546 0.300 1
435 40 40 CYS H H 7.838 0.020 1
436 40 40 CYS HA H 4.492 0.020 1
437 40 40 CYS HB2 H 2.595 0.020 2
438 40 40 CYS HB3 H 2.969 0.020 2
439 40 40 CYS C C 175.659 0.300 1
440 40 40 CYS CA C 59.558 0.300 1
441 40 40 CYS CB C 30.181 0.300 1
442 40 40 CYS N N 123.383 0.300 1
443 41 41 GLY H H 8.109 0.020 1
444 41 41 GLY HA2 H 3.977 0.020 1
445 41 41 GLY HA3 H 3.873 0.020 1
446 41 41 GLY C C 174.261 0.300 1
447 41 41 GLY CA C 46.283 0.300 1
448 41 41 GLY N N 108.697 0.300 1
449 42 42 PHE H H 8.140 0.020 1
450 42 42 PHE HA H 4.579 0.020 1
451 42 42 PHE HB2 H 3.164 0.020 2
452 42 42 PHE HB3 H 3.203 0.020 2
453 42 42 PHE HD1 H 7.078 0.020 1
454 42 42 PHE HD2 H 7.078 0.020 1
455 42 42 PHE HE1 H 6.892 0.020 1
456 42 42 PHE HE2 H 6.892 0.020 1
457 42 42 PHE HZ H 7.070 0.020 1
458 42 42 PHE C C 172.886 0.300 1
459 42 42 PHE CA C 58.164 0.300 1
460 42 42 PHE CB C 38.872 0.300 1
461 42 42 PHE CD1 C 131.531 0.300 1
462 42 42 PHE CE1 C 131.495 0.300 1
463 42 42 PHE CZ C 129.767 0.300 1
464 42 42 PHE N N 124.198 0.300 1
465 43 43 ASP H H 7.830 0.020 1
466 43 43 ASP HA H 5.377 0.020 1
467 43 43 ASP HB2 H 2.909 0.020 2
468 43 43 ASP HB3 H 2.414 0.020 2
469 43 43 ASP C C 175.493 0.300 1
470 43 43 ASP CA C 51.991 0.300 1
471 43 43 ASP CB C 42.089 0.300 1
472 43 43 ASP N N 129.158 0.300 1
473 44 44 TYR H H 9.264 0.020 1
474 44 44 TYR HA H 5.072 0.020 1
475 44 44 TYR HB2 H 2.253 0.020 2
476 44 44 TYR HB3 H 1.294 0.020 2
477 44 44 TYR HD1 H 6.400 0.020 1
478 44 44 TYR HD2 H 6.400 0.020 1
479 44 44 TYR HE1 H 6.496 0.020 1
480 44 44 TYR HE2 H 6.496 0.020 1
481 44 44 TYR C C 173.882 0.300 1
482 44 44 TYR CA C 54.551 0.300 1
483 44 44 TYR CB C 41.061 0.300 1
484 44 44 TYR CD1 C 135.848 0.300 1
485 44 44 TYR CE1 C 117.188 0.300 1
486 44 44 TYR N N 121.015 0.300 1
487 45 45 CYS H H 8.420 0.020 1
488 45 45 CYS HA H 5.157 0.020 1
489 45 45 CYS HB2 H 3.504 0.020 2
490 45 45 CYS HB3 H 2.632 0.020 2
491 45 45 CYS C C 178.385 0.300 1
492 45 45 CYS CA C 56.934 0.300 1
493 45 45 CYS CB C 31.953 0.300 1
494 45 45 CYS N N 121.008 0.300 1
495 46 46 THR H H 8.518 0.020 1
496 46 46 THR HA H 4.090 0.020 1
497 46 46 THR HB H 4.379 0.020 1
498 46 46 THR HG2 H 0.822 0.020 1
499 46 46 THR C C 174.593 0.300 1
500 46 46 THR CA C 64.084 0.300 1
501 46 46 THR CB C 66.577 0.300 1
502 46 46 THR CG2 C 23.637 0.300 1
503 46 46 THR N N 120.657 0.300 1
504 47 47 LYS H H 9.452 0.020 1
505 47 47 LYS HA H 4.377 0.020 1
506 47 47 LYS HB2 H 1.853 0.020 2
507 47 47 LYS HB3 H 1.853 0.020 2
508 47 47 LYS HG2 H 1.402 0.020 2
509 47 47 LYS HG3 H 1.402 0.020 2
510 47 47 LYS HD2 H 1.722 0.020 2
511 47 47 LYS HD3 H 1.722 0.020 2
512 47 47 LYS HE2 H 2.909 0.020 2
513 47 47 LYS HE3 H 2.909 0.020 2
514 47 47 LYS C C 177.319 0.300 1
515 47 47 LYS CA C 58.163 0.300 1
516 47 47 LYS CB C 32.753 0.300 1
517 47 47 LYS CG C 24.441 0.300 1
518 47 47 LYS CD C 28.878 0.300 1
519 47 47 LYS CE C 41.611 0.300 1
520 47 47 LYS N N 124.516 0.300 1
521 48 48 CYS H H 8.244 0.020 1
522 48 48 CYS HA H 4.817 0.020 1
523 48 48 CYS HB2 H 3.013 0.020 2
524 48 48 CYS HB3 H 3.362 0.020 2
525 48 48 CYS C C 175.920 0.300 1
526 48 48 CYS CA C 57.997 0.300 1
527 48 48 CYS CB C 32.109 0.300 1
528 48 48 CYS N N 116.543 0.300 1
529 49 49 LEU H H 8.181 0.020 1
530 49 49 LEU HA H 4.247 0.020 1
531 49 49 LEU HB2 H 1.533 0.020 2
532 49 49 LEU HB3 H 2.185 0.020 2
533 49 49 LEU HG H 1.379 0.020 1
534 49 49 LEU HD1 H 0.887 0.020 2
535 49 49 LEU HD2 H 0.887 0.020 2
536 49 49 LEU C C 176.916 0.300 1
537 49 49 LEU CA C 56.333 0.300 1
538 49 49 LEU CB C 36.861 0.300 1
539 49 49 LEU CG C 26.905 0.300 1
540 49 49 LEU CD1 C 22.144 0.300 1
541 49 49 LEU N N 118.590 0.300 1
542 50 50 CYS H H 8.001 0.020 1
543 50 50 CYS HA H 4.938 0.020 1
544 50 50 CYS HB2 H 3.344 0.020 2
545 50 50 CYS HB3 H 3.085 0.020 2
546 50 50 CYS C C 173.194 0.300 1
547 50 50 CYS CA C 57.589 0.300 1
548 50 50 CYS CB C 30.662 0.300 1
549 50 50 CYS N N 115.484 0.300 1
550 51 51 ASN H H 8.453 0.020 1
551 51 51 ASN HA H 4.427 0.020 1
552 51 51 ASN HB2 H 2.674 0.020 2
553 51 51 ASN HB3 H 2.884 0.020 2
554 51 51 ASN HD21 H 7.083 0.020 2
555 51 51 ASN HD22 H 7.845 0.020 2
556 51 51 ASN C C 174.640 0.300 1
557 51 51 ASN CA C 54.190 0.300 1
558 51 51 ASN CB C 38.421 0.300 1
559 51 51 ASN N N 116.975 0.300 1
560 51 51 ASN ND2 N 113.204 0.300 1
561 52 52 TYR H H 8.903 0.020 1
562 52 52 TYR HA H 3.628 0.020 1
563 52 52 TYR HB2 H 2.380 0.020 2
564 52 52 TYR HB3 H 2.380 0.020 2
565 52 52 TYR HD1 H 6.673 0.020 1
566 52 52 TYR HD2 H 6.673 0.020 1
567 52 52 TYR HE1 H 6.629 0.020 1
568 52 52 TYR HE2 H 6.629 0.020 1
569 52 52 TYR C C 173.953 0.300 1
570 52 52 TYR CA C 61.742 0.300 1
571 52 52 TYR CB C 37.030 0.300 1
572 52 52 TYR CD1 C 132.316 0.300 1
573 52 52 TYR CE1 C 118.793 0.300 1
574 52 52 TYR N N 123.645 0.300 1
575 53 53 HIS H H 5.918 0.020 1
576 53 53 HIS HA H 4.673 0.020 1
577 53 53 HIS HB2 H 2.976 0.020 2
578 53 53 HIS HB3 H 2.913 0.020 2
579 53 53 HIS HD2 H 6.745 0.020 1
580 53 53 HIS HE1 H 7.881 0.020 1
581 53 53 HIS C C 173.360 0.300 1
582 53 53 HIS CA C 51.116 0.300 1
583 53 53 HIS CB C 29.297 0.300 1
584 53 53 HIS CD2 C 127.677 0.300 1
585 53 53 HIS CE1 C 140.771 0.300 1
586 53 53 HIS N N 123.135 0.300 1
587 54 54 THR H H 7.632 0.020 1
588 54 54 THR HA H 3.786 0.020 1
589 54 54 THR HB H 4.248 0.020 1
590 54 54 THR HG2 H 1.160 0.020 1
591 54 54 THR C C 175.778 0.300 1
592 54 54 THR CA C 62.088 0.300 1
593 54 54 THR CB C 68.634 0.300 1
594 54 54 THR CG2 C 21.417 0.300 1
595 54 54 THR N N 110.786 0.300 1
596 55 55 THR H H 7.746 0.020 1
597 55 55 THR HA H 4.656 0.020 1
598 55 55 THR HB H 4.362 0.020 1
599 55 55 THR HG2 H 1.170 0.020 1
600 55 55 THR C C 175.209 0.300 1
601 55 55 THR CA C 60.909 0.300 1
602 55 55 THR CB C 68.720 0.300 1
603 55 55 THR CG2 C 21.744 0.300 1
604 55 55 THR N N 113.157 0.300 1
605 56 56 LYS H H 8.344 0.020 1
606 56 56 LYS HA H 4.247 0.020 1
607 56 56 LYS HB2 H 1.789 0.020 2
608 56 56 LYS HB3 H 1.789 0.020 2
609 56 56 LYS HG2 H 1.401 0.020 2
610 56 56 LYS HG3 H 1.401 0.020 2
611 56 56 LYS HD2 H 1.528 0.020 2
612 56 56 LYS HD3 H 1.528 0.020 2
613 56 56 LYS HE2 H 2.797 0.020 2
614 56 56 LYS HE3 H 2.797 0.020 2
615 56 56 LYS C C 176.726 0.300 1
616 56 56 LYS CA C 56.714 0.300 1
617 56 56 LYS CB C 32.279 0.300 1
618 56 56 LYS CG C 24.311 0.300 1
619 56 56 LYS CD C 28.653 0.300 1
620 56 56 LYS CE C 41.355 0.300 1
621 56 56 LYS N N 122.548 0.300 1
622 57 57 ASP H H 8.201 0.020 1
623 57 57 ASP HA H 4.684 0.020 1
624 57 57 ASP HB2 H 2.585 0.020 2
625 57 57 ASP HB3 H 2.462 0.020 2
626 57 57 ASP C C 176.323 0.300 1
627 57 57 ASP CA C 53.331 0.300 1
628 57 57 ASP CB C 41.168 0.300 1
629 57 57 ASP N N 119.260 0.300 1
630 58 58 CYS H H 8.196 0.020 1
631 58 58 CYS HA H 3.633 0.020 1
632 58 58 CYS HB2 H 2.704 0.020 2
633 58 58 CYS HB3 H 2.639 0.020 2
634 58 58 CYS C C 176.086 0.300 1
635 58 58 CYS CA C 59.671 0.300 1
636 58 58 CYS CB C 30.620 0.300 1
637 58 58 CYS N N 122.633 0.300 1
638 59 59 SER H H 8.293 0.020 1
639 59 59 SER HA H 4.250 0.020 1
640 59 59 SER HB2 H 3.759 0.020 2
641 59 59 SER HB3 H 3.759 0.020 2
642 59 59 SER C C 174.356 0.300 1
643 59 59 SER CA C 58.168 0.300 1
644 59 59 SER CB C 63.177 0.300 1
645 59 59 SER N N 115.879 0.300 1
646 60 60 ASP H H 8.086 0.020 1
647 60 60 ASP HA H 4.433 0.020 1
648 60 60 ASP HB2 H 2.600 0.020 2
649 60 60 ASP HB3 H 2.600 0.020 2
650 60 60 ASP C C 177.176 0.300 1
651 60 60 ASP CA C 54.262 0.300 1
652 60 60 ASP CB C 40.840 0.300 1
653 60 60 ASP N N 122.154 0.300 1
654 61 61 GLY H H 8.323 0.020 1
655 61 61 GLY HA2 H 3.805 0.020 2
656 61 61 GLY HA3 H 3.805 0.020 2
657 61 61 GLY C C 174.830 0.300 1
658 61 61 GLY CA C 45.597 0.300 1
659 61 61 GLY N N 109.614 0.300 1
660 62 62 LYS H H 8.014 0.020 1
661 62 62 LYS HA H 4.156 0.020 1
662 62 62 LYS HB2 H 1.744 0.020 2
663 62 62 LYS HB3 H 1.744 0.020 2
664 62 62 LYS HG2 H 1.346 0.020 2
665 62 62 LYS HG3 H 1.346 0.020 2
666 62 62 LYS HD2 H 1.590 0.020 2
667 62 62 LYS HD3 H 1.590 0.020 2
668 62 62 LYS HE2 H 2.900 0.020 2
669 62 62 LYS HE3 H 2.900 0.020 2
670 62 62 LYS C C 177.010 0.300 1
671 62 62 LYS CA C 56.560 0.300 1
672 62 62 LYS CB C 32.351 0.300 1
673 62 62 LYS CG C 24.157 0.300 1
674 62 62 LYS CD C 28.420 0.300 1
675 62 62 LYS CE C 41.487 0.300 1
676 62 62 LYS N N 120.306 0.300 1
677 63 63 LEU H H 8.012 0.020 1
678 63 63 LEU HA H 4.212 0.020 1
679 63 63 LEU HB2 H 1.496 0.020 2
680 63 63 LEU HB3 H 1.496 0.020 2
681 63 63 LEU HG H 1.527 0.020 1
682 63 63 LEU HD1 H 0.826 0.020 2
683 63 63 LEU HD2 H 0.826 0.020 2
684 63 63 LEU C C 177.461 0.300 1
685 63 63 LEU CA C 55.168 0.300 1
686 63 63 LEU CB C 41.675 0.300 1
687 63 63 LEU CG C 26.473 0.300 1
688 63 63 LEU CD1 C 24.200 0.300 1
689 63 63 LEU N N 121.439 0.300 1
690 64 64 LEU H H 7.988 0.020 1
691 64 64 LEU HA H 4.243 0.020 1
692 64 64 LEU HB2 H 1.572 0.020 2
693 64 64 LEU HB3 H 1.572 0.020 2
694 64 64 LEU HG H 1.500 0.020 1
695 64 64 LEU HD1 H 0.815 0.020 2
696 64 64 LEU HD2 H 0.815 0.020 2
697 64 64 LEU C C 177.176 0.300 1
698 64 64 LEU CA C 54.840 0.300 1
699 64 64 LEU CB C 41.681 0.300 1
700 64 64 LEU CG C 26.411 0.300 1
701 64 64 LEU CD1 C 24.753 0.300 1
702 64 64 LEU N N 122.593 0.300 1
703 65 65 LYS H H 8.270 0.020 1
704 65 65 LYS HA H 4.226 0.020 1
705 65 65 LYS HB2 H 1.635 0.020 2
706 65 65 LYS HB3 H 1.635 0.020 2
707 65 65 LYS HG2 H 1.376 0.020 2
708 65 65 LYS HG3 H 1.376 0.020 2
709 65 65 LYS HD2 H 1.721 0.020 2
710 65 65 LYS HD3 H 1.721 0.020 2
711 65 65 LYS HE2 H 2.913 0.020 2
712 65 65 LYS HE3 H 2.913 0.020 2
713 65 65 LYS C C 176.489 0.300 1
714 65 65 LYS CA C 55.965 0.300 1
715 65 65 LYS CB C 32.443 0.300 1
716 65 65 LYS CG C 24.302 0.300 1
717 65 65 LYS CD C 28.583 0.300 1
718 65 65 LYS CE C 41.606 0.300 1
719 65 65 LYS N N 122.764 0.300 1
720 66 66 ALA H H 8.184 0.020 1
721 66 66 ALA HA H 4.222 0.020 1
722 66 66 ALA HB H 1.328 0.020 1
723 66 66 ALA C C 177.959 0.300 1
724 66 66 ALA CA C 52.199 0.300 1
725 66 66 ALA CB C 18.837 0.300 1
726 66 66 ALA N N 124.736 0.300 1
727 67 67 SER H H 8.201 0.020 1
728 67 67 SER HA H 4.377 0.020 1
729 67 67 SER HB2 H 3.754 0.020 2
730 67 67 SER HB3 H 3.754 0.020 2
731 67 67 SER C C 177.129 0.300 1
732 67 67 SER CA C 58.266 0.300 1
733 67 67 SER CB C 63.615 0.300 1
734 67 67 SER N N 114.679 0.300 1
735 68 68 CYS H H 8.195 0.020 1
736 68 68 CYS HA H 4.432 0.020 1
737 68 68 CYS HB2 H 2.856 0.020 2
738 68 68 CYS HB3 H 2.856 0.020 2
739 68 68 CYS C C 174.427 0.300 1
740 68 68 CYS CA C 58.153 0.300 1
741 68 68 CYS CB C 27.648 0.300 1
742 68 68 CYS N N 121.407 0.300 1
743 69 69 LYS H H 8.302 0.020 1
744 69 69 LYS HA H 4.268 0.020 1
745 69 69 LYS HB2 H 1.621 0.020 2
746 69 69 LYS HB3 H 1.621 0.020 2
747 69 69 LYS HG2 H 1.325 0.020 2
748 69 69 LYS HG3 H 1.325 0.020 2
749 69 69 LYS HD2 H 1.726 0.020 2
750 69 69 LYS HD3 H 1.726 0.020 2
751 69 69 LYS HE2 H 2.921 0.020 2
752 69 69 LYS HE3 H 2.921 0.020 2
753 69 69 LYS C C 176.821 0.300 1
754 69 69 LYS CA C 56.059 0.300 1
755 69 69 LYS CB C 32.494 0.300 1
756 69 69 LYS CG C 24.242 0.300 1
757 69 69 LYS CD C 28.583 0.300 1
758 69 69 LYS CE C 41.666 0.300 1
759 69 69 LYS N N 123.832 0.300 1
760 70 70 ILE H H 8.080 0.020 1
761 70 70 ILE HA H 4.122 0.020 1
762 70 70 ILE HB H 1.778 0.020 1
763 70 70 ILE HG12 H 1.397 0.020 2
764 70 70 ILE HG13 H 1.094 0.020 2
765 70 70 ILE HG2 H 0.839 0.020 1
766 70 70 ILE HD1 H 0.766 0.020 1
767 70 70 ILE C C 176.299 0.300 1
768 70 70 ILE CA C 60.619 0.300 1
769 70 70 ILE CB C 38.407 0.300 1
770 70 70 ILE CG1 C 26.513 0.300 11
771 70 70 ILE CG2 C 17.046 0.300 1
772 70 70 ILE CD1 C 12.431 0.300 1
773 70 70 ILE N N 122.258 0.300 1
774 71 71 GLY H H 8.214 0.020 1
775 71 71 GLY HA2 H 4.077 0.020 1
776 71 71 GLY HA3 H 3.926 0.020 1
777 71 71 GLY CA C 43.952 0.300 1
778 71 71 GLY N N 113.226 0.300 1
779 72 72 PRO HA H 4.334 0.020 1
780 72 72 PRO HB2 H 2.154 0.020 2
781 72 72 PRO HB3 H 1.794 0.020 2
782 72 72 PRO HG2 H 1.896 0.020 2
783 72 72 PRO HG3 H 1.896 0.020 2
784 72 72 PRO HD2 H 3.527 0.020 2
785 72 72 PRO HD3 H 3.527 0.020 2
786 72 72 PRO CA C 62.334 0.300 1
787 72 72 PRO CB C 31.687 0.300 1
788 72 72 PRO CG C 26.597 0.300 1
789 72 72 PRO CD C 49.324 0.300 1
790 73 73 LEU H H 8.324 0.020 1
791 73 73 LEU HA H 4.495 0.020 1
792 73 73 LEU HB2 H 1.524 0.020 2
793 73 73 LEU HB3 H 1.476 0.020 2
794 73 73 LEU HG H 1.567 0.020 1
795 73 73 LEU HD1 H 0.872 0.020 2
796 73 73 LEU HD2 H 0.834 0.020 2
797 73 73 LEU CA C 52.740 0.300 1
798 73 73 LEU CB C 41.166 0.300 1
799 73 73 LEU CG C 26.406 0.300 1
800 73 73 LEU CD1 C 24.801 0.300 3
801 73 73 LEU CD2 C 22.586 0.300 3
802 73 73 LEU N N 123.760 0.300 1
803 74 74 PRO HA H 4.329 0.020 1
804 74 74 PRO HB2 H 2.231 0.020 2
805 74 74 PRO HB3 H 1.845 0.020 2
806 74 74 PRO HG2 H 1.961 0.020 2
807 74 74 PRO HG3 H 1.961 0.020 2
808 74 74 PRO HD2 H 3.772 0.020 2
809 74 74 PRO HD3 H 3.576 0.020 2
810 74 74 PRO CA C 63.078 0.300 1
811 74 74 PRO CB C 31.672 0.300 1
812 74 74 PRO CG C 26.979 0.300 1
813 74 74 PRO CD C 50.145 0.300 1
814 75 75 GLY H H 8.431 0.020 1
815 75 75 GLY HA2 H 3.908 0.020 2
816 75 75 GLY HA3 H 3.908 0.020 2
817 75 75 GLY C C 174.545 0.300 1
818 75 75 GLY CA C 44.951 0.300 1
819 75 75 GLY N N 109.007 0.300 1
820 76 76 THR H H 7.908 0.020 1
821 76 76 THR HA H 4.197 0.020 1
822 76 76 THR HB H 4.089 0.020 1
823 76 76 THR HG2 H 1.118 0.020 1
824 76 76 THR C C 174.759 0.300 1
825 76 76 THR CA C 61.478 0.300 1
826 76 76 THR CB C 69.369 0.300 1
827 76 76 THR CG2 C 21.295 0.300 1
828 76 76 THR N N 113.511 0.300 1
829 77 77 LYS H H 8.347 0.020 1
830 77 77 LYS HA H 4.209 0.020 1
831 77 77 LYS HB2 H 1.643 0.020 2
832 77 77 LYS HB3 H 1.643 0.020 2
833 77 77 LYS HG2 H 1.360 0.020 2
834 77 77 LYS HG3 H 1.360 0.020 2
835 77 77 LYS HD2 H 1.709 0.020 2
836 77 77 LYS HD3 H 1.709 0.020 2
837 77 77 LYS HE2 H 2.920 0.020 2
838 77 77 LYS HE3 H 2.920 0.020 2
839 77 77 LYS C C 176.679 0.300 1
840 77 77 LYS CA C 56.052 0.300 1
841 77 77 LYS CB C 32.529 0.300 1
842 77 77 LYS CG C 24.242 0.300 1
843 77 77 LYS CD C 28.643 0.300 1
844 77 77 LYS CE C 41.666 0.300 1
845 77 77 LYS N N 123.805 0.300 1
846 78 78 LYS H H 8.309 0.020 1
847 78 78 LYS HA H 4.241 0.020 1
848 78 78 LYS HB2 H 1.638 0.020 2
849 78 78 LYS HB3 H 1.638 0.020 2
850 78 78 LYS HG2 H 1.401 0.020 2
851 78 78 LYS HG3 H 1.401 0.020 2
852 78 78 LYS HD2 H 1.714 0.020 2
853 78 78 LYS HD3 H 1.714 0.020 2
854 78 78 LYS HE2 H 2.880 0.020 2
855 78 78 LYS HE3 H 2.880 0.020 2
856 78 78 LYS C C 176.536 0.300 1
857 78 78 LYS CA C 56.195 0.300 1
858 78 78 LYS CB C 32.826 0.300 1
859 78 78 LYS CG C 24.193 0.300 1
860 78 78 LYS CD C 28.342 0.300 1
861 78 78 LYS CE C 41.666 0.300 1
862 78 78 LYS N N 122.668 0.300 1
863 79 79 SER H H 8.268 0.020 1
864 79 79 SER HA H 4.347 0.020 1
865 79 79 SER HB2 H 3.731 0.020 2
866 79 79 SER HB3 H 3.731 0.020 2
867 79 79 SER C C 177.034 0.300 1
868 79 79 SER CA C 57.852 0.300 1
869 79 79 SER CB C 63.473 0.300 1
870 79 79 SER N N 117.303 0.300 1
871 80 80 LYS H H 8.324 0.020 1
872 80 80 LYS HA H 4.230 0.020 1
873 80 80 LYS HB2 H 1.641 0.020 2
874 80 80 LYS HB3 H 1.641 0.020 2
875 80 80 LYS HG2 H 1.367 0.020 2
876 80 80 LYS HG3 H 1.367 0.020 2
877 80 80 LYS HD2 H 1.777 0.020 2
878 80 80 LYS HD3 H 1.777 0.020 2
879 80 80 LYS HE2 H 2.914 0.020 2
880 80 80 LYS HE3 H 2.914 0.020 2
881 80 80 LYS C C 176.607 0.300 1
882 80 80 LYS CA C 56.564 0.300 1
883 80 80 LYS CB C 32.496 0.300 1
884 80 80 LYS CG C 24.302 0.300 1
885 80 80 LYS CD C 30.175 0.300 1
886 80 80 LYS CE C 41.606 0.300 1
887 80 80 LYS N N 123.959 0.300 1
888 81 81 LYS H H 8.217 0.020 1
889 81 81 LYS HA H 4.148 0.020 1
890 81 81 LYS HB2 H 1.638 0.020 2
891 81 81 LYS HB3 H 1.638 0.020 2
892 81 81 LYS HG2 H 1.304 0.020 2
893 81 81 LYS HG3 H 1.304 0.020 2
894 81 81 LYS HD2 H 1.715 0.020 2
895 81 81 LYS HD3 H 1.715 0.020 2
896 81 81 LYS HE2 H 2.915 0.020 2
897 81 81 LYS HE3 H 2.915 0.020 2
898 81 81 LYS C C 176.276 0.300 1
899 81 81 LYS CA C 56.036 0.300 1
900 81 81 LYS CB C 32.643 0.300 1
901 81 81 LYS CG C 24.182 0.300 1
902 81 81 LYS CD C 28.707 0.300 1
903 81 81 LYS CE C 41.854 0.300 1
904 81 81 LYS N N 121.975 0.300 1
905 82 82 ASN H H 8.372 0.020 1
906 82 82 ASN HA H 4.609 0.020 1
907 82 82 ASN HB2 H 2.690 0.020 2
908 82 82 ASN HB3 H 2.690 0.020 2
909 82 82 ASN HD21 H 7.579 0.020 2
910 82 82 ASN HD22 H 6.879 0.020 2
911 82 82 ASN C C 174.996 0.300 1
912 82 82 ASN CA C 53.008 0.300 1
913 82 82 ASN CB C 38.420 0.300 1
914 82 82 ASN N N 119.696 0.300 1
915 82 82 ASN ND2 N 113.098 0.300 1
916 83 83 LEU H H 8.115 0.020 1
917 83 83 LEU HA H 4.224 0.020 1
918 83 83 LEU HB2 H 1.490 0.020 2
919 83 83 LEU HB3 H 1.490 0.020 2
920 83 83 LEU HG H 1.492 0.020 1
921 83 83 LEU HD1 H 0.839 0.020 2
922 83 83 LEU HD2 H 0.839 0.020 2
923 83 83 LEU C C 177.153 0.300 1
924 83 83 LEU CA C 54.888 0.300 1
925 83 83 LEU CB C 42.242 0.300 1
926 83 83 LEU CG C 26.917 0.300 1
927 83 83 LEU CD1 C 22.756 0.300 1
928 83 83 LEU N N 122.869 0.300 1
929 84 84 ARG H H 8.180 0.020 1
930 84 84 ARG HA H 4.230 0.020 1
931 84 84 ARG HB2 H 1.652 0.020 2
932 84 84 ARG HB3 H 1.463 0.020 2
933 84 84 ARG HG2 H 1.597 0.020 2
934 84 84 ARG HG3 H 1.597 0.020 2
935 84 84 ARG HD2 H 3.146 0.020 2
936 84 84 ARG HD3 H 3.146 0.020 2
937 84 84 ARG C C 175.802 0.300 1
938 84 84 ARG CA C 55.545 0.300 1
939 84 84 ARG CB C 30.218 0.300 1
940 84 84 ARG CG C 24.604 0.300 1
941 84 84 ARG CD C 41.134 0.300 1
942 84 84 ARG N N 121.586 0.300 1
943 85 85 ARG H H 8.250 0.020 1
944 85 85 ARG HA H 4.217 0.020 1
945 85 85 ARG HB2 H 1.741 0.020 2
946 85 85 ARG HB3 H 1.678 0.020 2
947 85 85 ARG HG2 H 1.533 0.020 2
948 85 85 ARG HG3 H 1.533 0.020 2
949 85 85 ARG HD2 H 3.108 0.020 2
950 85 85 ARG HD3 H 3.108 0.020 2
951 85 85 ARG C C 175.091 0.300 1
952 85 85 ARG CA C 55.611 0.300 1
953 85 85 ARG CB C 30.364 0.300 1
954 85 85 ARG CG C 26.962 0.300 1
955 85 85 ARG CD C 42.872 0.300 1
956 85 85 ARG N N 123.315 0.300 1
957 86 86 LEU H H 7.862 0.020 1
958 86 86 LEU HA H 4.094 0.020 1
959 86 86 LEU HB2 H 1.485 0.020 2
960 86 86 LEU HB3 H 1.485 0.020 2
961 86 86 LEU HG H 1.378 0.020 1
962 86 86 LEU HD1 H 0.861 0.020 2
963 86 86 LEU HD2 H 0.861 0.020 2
964 86 86 LEU CA C 56.494 0.300 1
965 86 86 LEU CB C 42.902 0.300 1
966 86 86 LEU CG C 26.780 0.300 1
967 86 86 LEU CD1 C 24.735 0.300 1
968 86 86 LEU N N 129.646 0.300 1
stop_
save_