data_7400
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Solution structure of rhodostomin P48A mutant
;
_BMRB_accession_number 7400
_BMRB_flat_file_name bmr7400.str
_Entry_type original
_Submission_date 2007-06-29
_Accession_date 2007-08-30
_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 Chuang W. J. .
2 Liu Y. C. .
3 Shiu J. H. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 340
"15N chemical shifts" 67
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2009-10-12 original author .
stop_
loop_
_Related_BMRB_accession_number
_Relationship
7399 'rhodostomin D51E mutant'
stop_
save_
#############################
# Citation for this entry #
#############################
save_citations
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'Dynamic Properties of the RGD Motif of Disintegrin Modulate its Recognition to Integrin a5b1'
_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 Chuang W. J. .
2 Chen C. Y. .
3 Shiu J. H. .
4 Liu Y. C. .
5 Hsieh Y. H. .
6 Chang Y. T. .
7 Chen Y. C. .
8 Lo S. J. .
stop_
_Journal_abbreviation .
_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 Rhodostoxin-disintegrin_rhodostomin
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
Rhodostoxin-disintegrin_rhodostomin $Rhodostoxin-disintegrin_rhodostomin
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state ?
_System_paramagnetic no
_System_thiol_state .
_Database_query_date .
_Details
;
_struct_conn.id
_struct_conn.conn_type_id
_struct_conn.ndb_PDB_id
_struct_conn.ndb_ptnr1_mod_name
_struct_conn.ndb_ptnr1_replaced_atom
_struct_conn.ptnr1_label_asym_id
_struct_conn.ptnr1_label_comp_id
_struct_conn.ptnr1_label_seq_id
_struct_conn.ptnr1_label_atom_id
_struct_conn.ndb_ptnr1_label_alt_loc
_struct_conn.ndb_ptnr1_label_ins_code
_struct_conn.ndb_ptnr1_standard_comp_id
_struct_conn.ptnr1_symmetry
_struct_conn.ptnr2_label_asym_id
_struct_conn.ptnr2_label_comp_id
_struct_conn.ptnr2_label_seq_id
_struct_conn.ptnr2_label_atom_id
_struct_conn.ndb_ptnr2_label_alt_loc
_struct_conn.ndb_ptnr2_label_ins_code
_struct_conn.ptnr1_auth_asym_id
_struct_conn.ptnr1_auth_comp_id
_struct_conn.ptnr1_auth_seq_id
_struct_conn.ptnr2_auth_asym_id
_struct_conn.ptnr2_auth_comp_id
_struct_conn.ptnr2_auth_seq_id
_struct_conn.ptnr2_symmetry
_struct_conn.ndb_ptnr3_label_atom_id
_struct_conn.ndb_ptnr3_label_seq_id
_struct_conn.ndb_ptnr3_label_comp_id
_struct_conn.ndb_ptnr3_label_asym_id
_struct_conn.ndb_ptnr3_label_alt_loc
_struct_conn.ndb_ptnr3_label_ins_code
_struct_conn.details
disulf1 disulf ? ? ? A CYS 4 SG ? ? ? 1_555 A CYS 19 SG ? ? A CYS 4 A CYS 19 1_555 ? ? ? ? ? ? ?
disulf2 disulf ? ? ? A CYS 6 SG ? ? ? 1_555 A CYS 14 SG ? ? A CYS 6 A CYS 14 1_555 ? ? ? ? ? ? ?
disulf3 disulf ? ? ? A CYS 13 SG ? ? ? 1_555 A CYS 36 SG ? ? A CYS 13 A CYS 36 1_555 ? ? ? ? ? ? ?
disulf4 disulf ? ? ? A CYS 27 SG ? ? ? 1_555 A CYS 33 SG ? ? A CYS 27 A CYS 33 1_555 ? ? ? ? ? ? ?
disulf5 disulf ? ? ? A CYS 32 SG ? ? ? 1_555 A CYS 57 SG ? ? A CYS 32 A CYS 57 1_555 ? ? ? ? ? ? ?
disulf6 disulf ? ? ? A CYS 45 SG ? ? ? 1_555 A CYS 64 SG ? ? A CYS 45 A CYS 64 1_555 ? ? ? ? ? ? ?
#
;
save_
########################
# Monomeric polymers #
########################
save_Rhodostoxin-disintegrin_rhodostomin
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common Rhodostoxin-disintegrin_rhodostomin
_Molecular_mass .
_Mol_thiol_state 'all disulfide bound'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 68
_Mol_residue_sequence
;
GKECDCSSPENPCCDAATCK
LRPGAQCGEGLCCEQCKFSR
AGKICRIARGDMPDDRCTGQ
SADCPRYH
;
loop_
_Residue_seq_code
_Residue_label
1 GLY 2 LYS 3 GLU 4 CYS 5 ASP
6 CYS 7 SER 8 SER 9 PRO 10 GLU
11 ASN 12 PRO 13 CYS 14 CYS 15 ASP
16 ALA 17 ALA 18 THR 19 CYS 20 LYS
21 LEU 22 ARG 23 PRO 24 GLY 25 ALA
26 GLN 27 CYS 28 GLY 29 GLU 30 GLY
31 LEU 32 CYS 33 CYS 34 GLU 35 GLN
36 CYS 37 LYS 38 PHE 39 SER 40 ARG
41 ALA 42 GLY 43 LYS 44 ILE 45 CYS
46 ARG 47 ILE 48 ALA 49 ARG 50 GLY
51 ASP 52 MET 53 PRO 54 ASP 55 ASP
56 ARG 57 CYS 58 THR 59 GLY 60 GLN
61 SER 62 ALA 63 ASP 64 CYS 65 PRO
66 ARG 67 TYR 68 HIS
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-01-28
loop_
_Database_name
_Database_accession_code
_Database_entry_mol_name
_Sequence_query_to_submitted_percentage
_Sequence_subject_length
_Sequence_identity
_Sequence_positive
_Sequence_homology_expectation_value
BMRB 17963 Rhodostomin_G50L_mutant 100.00 68 97.06 97.06 1.79e-37
BMRB 19210 rhodostomin 100.00 76 97.06 97.06 7.63e-38
BMRB 19211 rhodostomin 97.06 79 96.97 96.97 1.29e-35
BMRB 19212 rhodostomin 97.06 79 96.97 96.97 1.44e-35
BMRB 2856 kistrin 100.00 68 98.53 98.53 1.77e-38
BMRB 5117 Rho 100.00 76 98.53 98.53 8.87e-39
BMRB 5949 Rho_monomer 100.00 68 97.06 97.06 1.70e-37
BMRB 7399 Rhodostoxin-disintegrin_rhodostomin 100.00 68 97.06 98.53 5.85e-38
PDB 1N4Y "Refined Structure Of Kistrin" 100.00 68 98.53 98.53 1.77e-38
PDB 1Q7I "Structural Analysis Of Integrin Alpha Iib Beta 3- Disintegrin With The Akgdwn Motif" 100.00 68 97.06 97.06 1.70e-37
PDB 2LJV "Solution Structure Of Rhodostomin G50l Mutant" 100.00 68 97.06 97.06 1.79e-37
PDB 2M75 "The C-terminal Region Of Disintegrin Modulate Its 3d Conformation And Cooperate With Rgd Loop In Regulating Recognitions Of Int" 100.00 76 97.06 97.06 7.63e-38
PDB 2M7F "The C-terminal Region Of Disintegrin Modulate Its 3d Conformation And Cooperate With Rgd Loop In Regulating Integrins Recogniti" 97.06 79 96.97 96.97 1.29e-35
PDB 2M7H "The C-terminal Region Of Disintegrin Modulate Its 3d Conformation And Cooperate With Rgd Loop In Regulating Integrin Alpha-iib " 97.06 79 96.97 96.97 1.44e-35
PDB 2PJF "Solution Structure Of Rhodostomin" 100.00 68 98.53 98.53 1.77e-38
PDB 2PJG "Solution Structure Of Rhodostomin D51e Mutant" 100.00 68 97.06 98.53 5.85e-38
PDB 2PJI "Solution Structure Of Rhodostomin P48a Mutant" 100.00 68 100.00 100.00 2.34e-39
PDB 4M4C "Crystal Structure Of Rhodostomin Argdp Mutant" 100.00 68 98.53 98.53 5.37e-38
GB AAA49196 "precursor [Calloselasma rhodostoma]" 100.00 478 98.53 98.53 3.25e-39
GB AAA57568 "rhodostomin [synthetic construct]" 100.00 71 98.53 98.53 1.68e-38
SP P30403 "RecName: Full=Zinc metalloproteinase/disintegrin; Contains: RecName: Full=Snake venom metalloproteinase rhodostoxin; Short=SVMP" 100.00 478 98.53 98.53 3.25e-39
stop_
save_
########################################
# Molecular bond linkage definitions #
########################################
save_crosslink_bonds
_Saveframe_category crosslink_bonds
loop_
_Bond_order
_Bond_type
_Atom_one_mol_system_component_name
_Atom_one_residue_seq_code
_Atom_one_residue_label
_Atom_one_atom_name
_Atom_two_mol_system_component_name
_Atom_two_residue_seq_code
_Atom_two_residue_label
_Atom_two_atom_name
single disulphide Rhodostoxin-disintegrin_rhodostomin 4 CYS SG Rhodostoxin-disintegrin_rhodostomin 19 CYS SG
single disulphide Rhodostoxin-disintegrin_rhodostomin 6 CYS SG Rhodostoxin-disintegrin_rhodostomin 14 CYS SG
single disulphide Rhodostoxin-disintegrin_rhodostomin 13 CYS SG Rhodostoxin-disintegrin_rhodostomin 36 CYS SG
single disulphide Rhodostoxin-disintegrin_rhodostomin 27 CYS SG Rhodostoxin-disintegrin_rhodostomin 33 CYS SG
single disulphide Rhodostoxin-disintegrin_rhodostomin 32 CYS SG Rhodostoxin-disintegrin_rhodostomin 57 CYS SG
single disulphide Rhodostoxin-disintegrin_rhodostomin 45 CYS SG Rhodostoxin-disintegrin_rhodostomin 64 CYS SG
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
_Gene_mnemonic
$Rhodostoxin-disintegrin_rhodostomin 'Malayan pit viper' 8717 Eukaryota Metazoa Calloselasma rhodostoma RHOD
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
$Rhodostoxin-disintegrin_rhodostomin 'recombinant technology' . . . . .
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type solution
_Details '2mM Rhodostomin P48A mutant, 90%H2O, 10%D2O'
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$Rhodostoxin-disintegrin_rhodostomin 2 mM 'natural abundance'
H2O 90 % .
D2O 10 % .
stop_
save_
save_sample_2
_Saveframe_category sample
_Sample_type solution
_Details '2mM Rhodostomin P48A mutant, 100%D2O'
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$Rhodostoxin-disintegrin_rhodostomin 2 mM 'natural abundance'
D2O 100 % .
stop_
save_
save_sample_3
_Saveframe_category sample
_Sample_type solution
_Details '2mM Rhodostomin P48A mutant U-15N, 90%H2O, 10%D2O'
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$Rhodostoxin-disintegrin_rhodostomin 2 mM [U-15N]
H2O 90 % .
D2O 10 % .
stop_
save_
save_sample_4
_Saveframe_category sample
_Sample_type solution
_Details '2mM Rhodostomin P48A mutant U-15N, 100%D2O'
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$Rhodostoxin-disintegrin_rhodostomin 2 mM [U-15N]
D2O 100 % .
stop_
save_
############################
# Computer software used #
############################
save_XWINNMR
_Saveframe_category software
_Name XWINNMR
_Version 2.6
loop_
_Vendor
_Address
_Electronic_address
Bruker . .
stop_
loop_
_Task
collection
stop_
_Details .
save_
save_AURELIA
_Saveframe_category software
_Name AURELIA
_Version 3.1.7
loop_
_Vendor
_Address
_Electronic_address
Bruker . .
stop_
loop_
_Task
'data analysis'
stop_
_Details .
save_
save_X-PLOR
_Saveframe_category software
_Name X-PLOR
_Version 3.185
loop_
_Vendor
_Address
_Electronic_address
Brunger . .
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 600
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_2D_NOESY_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D NOESY'
_Sample_label .
save_
save_2D_TOCSY_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D TOCSY'
_Sample_label .
save_
save_2D_NOESY_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D NOESY'
_Sample_label .
save_
save_2D_TOCSY_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D TOCSY'
_Sample_label .
save_
save_3D_15N-separated_NOESY_5
_Saveframe_category NMR_applied_experiment
_Experiment_name 3D_15N-separated_NOESY
_Sample_label .
save_
save_3D_15N-separated_TOCSY_6
_Saveframe_category NMR_applied_experiment
_Experiment_name 3D_15N-separated_TOCSY
_Sample_label .
save_
save_HNHA_7
_Saveframe_category NMR_applied_experiment
_Experiment_name HNHA
_Sample_label .
save_
save_2D_HSQC_8
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D HSQC'
_Sample_label .
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
pH 6.0 . pH
pressure 1 . atm
temperature 300 . K
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference_1
_Saveframe_category chemical_shift_reference
_Details .
loop_
_Mol_common_name
_Atom_type
_Atom_isotope_number
_Atom_group
_Chem_shift_units
_Chem_shift_value
_Reference_method
_Reference_type
_External_reference_sample_geometry
_External_reference_location
_External_reference_axis
_Indirect_shift_ratio
DSS H 1 'methyl protons' ppm 0.05 internal direct . . . 1.000000000
DSS N 15 'methyl protons' ppm 0.1 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 .
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name Rhodostoxin-disintegrin_rhodostomin
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 1 1 GLY H H 8.577 . 1
2 1 1 GLY HA2 H 4.678 . 2
3 1 1 GLY HA3 H 4.008 . 2
4 1 1 GLY N N 114.35 . 1
5 2 2 LYS H H 8.331 . 1
6 2 2 LYS HB2 H 1.90 . 2
7 2 2 LYS HB3 H 1.81 . 2
8 2 2 LYS HG2 H 1.484 . 4
9 2 2 LYS HG3 H 1.484 . 4
10 2 2 LYS N N 125.285 . 1
11 3 3 GLU H H 8.659 . 1
12 3 3 GLU HA H 4.322 . 1
13 3 3 GLU HB2 H 2.051 . 2
14 3 3 GLU HB3 H 1.970 . 2
15 3 3 GLU HG2 H 2.281 . 1
16 3 3 GLU HG3 H 2.281 . 1
17 3 3 GLU N N 125.356 . 1
18 4 4 CYS H H 8.116 . 1
19 4 4 CYS HA H 4.975 . 1
20 4 4 CYS HB2 H 3.456 . 2
21 4 4 CYS HB3 H 2.581 . 2
22 4 4 CYS N N 123.773 . 1
23 5 5 ASP H H 8.776 . 1
24 5 5 ASP HA H 4.817 . 1
25 5 5 ASP HB2 H 2.721 . 1
26 5 5 ASP HB3 H 2.721 . 1
27 5 5 ASP N N 123.756 . 1
28 6 6 CYS H H 6.975 . 1
29 6 6 CYS HA H 4.931 . 1
30 6 6 CYS HB2 H 3.218 . 2
31 6 6 CYS HB3 H 2.987 . 2
32 6 6 CYS N N 116.724 . 1
33 7 7 SER H H 9.659 . 1
34 7 7 SER HA H 4.226 . 1
35 7 7 SER HB2 H 3.953 . 2
36 7 7 SER HB3 H 3.858 . 2
37 7 7 SER N N 123.545 . 1
38 8 8 SER H H 7.862 . 1
39 8 8 SER HA H 5.137 . 1
40 8 8 SER HB2 H 4.005 . 2
41 8 8 SER HB3 H 3.816 . 2
42 8 8 SER N N 119.712 . 1
43 9 9 PRO HA H 4.559 . 1
44 9 9 PRO HB2 H 2.392 . 1
45 9 9 PRO HB3 H 2.392 . 1
46 9 9 PRO HD2 H 3.965 . 2
47 9 9 PRO HD3 H 3.824 . 2
48 9 9 PRO HG2 H 2.040 . 1
49 9 9 PRO HG3 H 2.040 . 1
50 10 10 GLU H H 8.244 . 1
51 10 10 GLU HA H 4.294 . 1
52 10 10 GLU HB2 H 2.201 . 2
53 10 10 GLU HB3 H 2.031 . 2
54 10 10 GLU HG2 H 2.261 . 1
55 10 10 GLU HG3 H 2.261 . 1
56 10 10 GLU N N 120.855 . 1
57 11 11 ASN H H 7.260 . 1
58 11 11 ASN HA H 4.794 . 1
59 11 11 ASN HB2 H 3.146 . 2
60 11 11 ASN HB3 H 2.872 . 2
61 11 11 ASN HD21 H 8.296 . 2
62 11 11 ASN HD22 H 7.438 . 2
63 11 11 ASN N N 124.776 . 1
64 11 11 ASN ND2 N 118.519 . 1
65 12 12 PRO HA H 4.704 . 1
66 12 12 PRO HB2 H 2.393 . 2
67 12 12 PRO HB3 H 1.979 . 2
68 12 12 PRO HD2 H 4.165 . 2
69 12 12 PRO HD3 H 3.969 . 2
70 12 12 PRO HG2 H 2.151 . 1
71 12 12 PRO HG3 H 2.151 . 1
72 13 13 CYS H H 8.931 . 1
73 13 13 CYS HA H 4.648 . 1
74 13 13 CYS HB2 H 3.222 . 2
75 13 13 CYS HB3 H 2.578 . 2
76 13 13 CYS N N 121.945 . 1
77 14 14 CYS H H 7.543 . 1
78 14 14 CYS HA H 5.056 . 1
79 14 14 CYS HB2 H 2.95 . 2
80 14 14 CYS HB3 H 2.89 . 2
81 14 14 CYS N N 116.46 . 1
82 15 15 ASP H H 8.212 . 1
83 15 15 ASP HA H 4.570 . 1
84 15 15 ASP HB2 H 3.144 . 2
85 15 15 ASP HB3 H 2.481 . 2
86 15 15 ASP N N 125.197 . 1
87 16 16 ALA H H 8.996 . 1
88 16 16 ALA HA H 4.148 . 1
89 16 16 ALA HB H 1.546 . 1
90 16 16 ALA N N 135.341 . 1
91 17 17 ALA H H 8.669 . 1
92 17 17 ALA HA H 4.361 . 1
93 17 17 ALA HB H 1.544 . 1
94 17 17 ALA N N 121.910 . 1
95 18 18 THR H H 7.743 . 1
96 18 18 THR HA H 4.445 . 1
97 18 18 THR HB H 4.34 . 1
98 18 18 THR HG2 H 1.198 . 1
99 18 18 THR N N 109.481 . 1
100 19 19 CYS H H 8.601 . 1
101 19 19 CYS HA H 4.642 . 1
102 19 19 CYS HB2 H 3.543 . 2
103 19 19 CYS HB3 H 3.323 . 2
104 19 19 CYS N N 123.176 . 1
105 20 20 LYS H H 7.964 . 1
106 20 20 LYS HA H 4.945 . 1
107 20 20 LYS HB2 H 1.984 . 2
108 20 20 LYS HB3 H 1.536 . 2
109 20 20 LYS HD2 H 1.675 . 1
110 20 20 LYS HD3 H 1.675 . 1
111 20 20 LYS N N 122.525 . 1
112 21 21 LEU H H 9.211 . 1
113 21 21 LEU HA H 4.285 . 1
114 21 21 LEU HB2 H 1.424 . 1
115 21 21 LEU HB3 H 1.424 . 1
116 21 21 LEU HD1 H 0.632 . 2
117 21 21 LEU HD2 H 0.519 . 2
118 21 21 LEU HG H 1.681 . 1
119 21 21 LEU N N 124.582 . 1
120 22 22 ARG H H 8.490 . 1
121 22 22 ARG HA H 4.448 . 1
122 22 22 ARG HB2 H 1.719 . 2
123 22 22 ARG HB3 H 1.627 . 2
124 22 22 ARG HD2 H 3.249 . 2
125 22 22 ARG HD3 H 3.172 . 2
126 22 22 ARG HE H 6.925 . 1
127 22 22 ARG N N 126.604 . 1
128 22 22 ARG NE N 125.132 . 1
129 23 23 PRO HA H 4.389 . 1
130 23 23 PRO HB2 H 2.378 . 2
131 23 23 PRO HB3 H 1.921 . 2
132 23 23 PRO HG2 H 2.091 . 1
133 23 23 PRO HG3 H 2.091 . 1
134 24 24 GLY H H 8.830 . 1
135 24 24 GLY HA2 H 4.295 . 2
136 24 24 GLY HA3 H 3.664 . 2
137 24 24 GLY N N 117.708 . 1
138 25 25 ALA H H 7.942 . 1
139 25 25 ALA HA H 4.540 . 1
140 25 25 ALA HB H 1.621 . 1
141 25 25 ALA N N 127.553 . 1
142 26 26 GLN H H 8.827 . 1
143 26 26 GLN HA H 4.113 . 1
144 26 26 GLN HB2 H 1.236 . 2
145 26 26 GLN HB3 H 0.574 . 2
146 26 26 GLN HE21 H 6.988 . 2
147 26 26 GLN HE22 H 7.717 . 2
148 26 26 GLN HG2 H 2.168 . 2
149 26 26 GLN HG3 H 2.056 . 2
150 26 26 GLN N N 122.086 . 1
151 26 26 GLN NE2 N 117.676 . 1
152 27 27 CYS H H 7.805 . 1
153 27 27 CYS HA H 4.555 . 1
154 27 27 CYS HB2 H 3.287 . 2
155 27 27 CYS HB3 H 3.153 . 2
156 27 27 CYS N N 117.409 . 1
157 28 28 GLY H H 9.163 . 1
158 28 28 GLY HA2 H 4.446 . 1
159 28 28 GLY HA3 H 3.574 . 1
160 28 28 GLY N N 109.041 . 1
161 29 29 GLU H H 7.844 . 1
162 29 29 GLU HA H 4.782 . 1
163 29 29 GLU HB2 H 2.311 . 2
164 29 29 GLU HB3 H 1.981 . 2
165 29 29 GLU HG2 H 2.260 . 2
166 29 29 GLU HG3 H 2.171 . 2
167 29 29 GLU N N 122.174 . 1
168 30 30 GLY H H 8.391 . 1
169 30 30 GLY HA2 H 4.915 . 2
170 30 30 GLY HA3 H 3.925 . 2
171 30 30 GLY N N 112.663 . 1
172 31 31 LEU H H 8.960 . 1
173 31 31 LEU HA H 4.354 . 1
174 31 31 LEU HB2 H 1.829 . 2
175 31 31 LEU HB3 H 1.741 . 2
176 31 31 LEU HD1 H 1.142 . 1
177 31 31 LEU HD2 H 1.142 . 1
178 31 31 LEU HG H 1.987 . 1
179 31 31 LEU N N 125.039 . 1
180 32 32 CYS H H 8.467 . 1
181 32 32 CYS HA H 5.108 . 1
182 32 32 CYS HB2 H 3.894 . 2
183 32 32 CYS HB3 H 2.509 . 2
184 32 32 CYS N N 119.167 . 1
185 33 33 CYS H H 7.365 . 1
186 33 33 CYS HA H 5.291 . 1
187 33 33 CYS HB2 H 2.994 . 2
188 33 33 CYS HB3 H 2.560 . 2
189 33 33 CYS N N 125.303 . 1
190 34 34 GLU H H 9.742 . 1
191 34 34 GLU HA H 4.682 . 1
192 34 34 GLU HB2 H 2.055 . 2
193 34 34 GLU HB3 H 1.911 . 2
194 34 34 GLU HG2 H 2.228 . 1
195 34 34 GLU HG3 H 2.228 . 1
196 34 34 GLU N N 132.652 . 1
197 35 35 GLN H H 9.453 . 1
198 35 35 GLN HA H 3.999 . 1
199 35 35 GLN HB2 H 2.399 . 2
200 35 35 GLN HB3 H 2.128 . 2
201 35 35 GLN HG2 H 2.241 . 1
202 35 35 GLN HG3 H 2.241 . 1
203 35 35 GLN N N 129.593 . 1
204 35 35 GLN NE2 N 116.264 . 1
205 36 36 CYS H H 8.492 . 1
206 36 36 CYS HA H 4.801 . 1
207 36 36 CYS HB2 H 3.763 . 2
208 36 36 CYS HB3 H 3.372 . 2
209 36 36 CYS N N 109.569 . 1
210 37 37 LYS H H 8.024 . 1
211 37 37 LYS HA H 4.703 . 1
212 37 37 LYS HB2 H 1.88 . 2
213 37 37 LYS HB3 H 1.79 . 2
214 37 37 LYS HD2 H 1.64 . 1
215 37 37 LYS HD3 H 1.64 . 1
216 37 37 LYS HE2 H 3.039 . 1
217 37 37 LYS HE3 H 3.039 . 1
218 37 37 LYS HG2 H 1.46 . 2
219 37 37 LYS HG3 H 1.54 . 2
220 37 37 LYS N N 125.11 . 1
221 38 38 PHE H H 8.276 . 1
222 38 38 PHE HA H 5.141 . 1
223 38 38 PHE HB2 H 3.050 . 2
224 38 38 PHE HB3 H 2.724 . 2
225 38 38 PHE HD1 H 7.029 . 1
226 38 38 PHE HD2 H 7.029 . 1
227 38 38 PHE HE1 H 7.261 . 1
228 38 38 PHE HE2 H 7.261 . 1
229 38 38 PHE N N 123.897 . 1
230 39 39 SER H H 9.044 . 1
231 39 39 SER HA H 4.274 . 1
232 39 39 SER HB2 H 3.932 . 2
233 39 39 SER HB3 H 3.765 . 2
234 39 39 SER N N 125.655 . 1
235 40 40 ARG H H 8.573 . 1
236 40 40 ARG HA H 4.101 . 1
237 40 40 ARG HB2 H 1.82 . 1
238 40 40 ARG HB3 H 1.82 . 1
239 40 40 ARG HD2 H 3.269 . 1
240 40 40 ARG HD3 H 3.269 . 1
241 40 40 ARG HG2 H 1.688 . 1
242 40 40 ARG HG3 H 1.688 . 1
243 40 40 ARG N N 125.848 . 1
244 41 41 ALA H H 8.501 . 1
245 41 41 ALA HA H 3.724 . 1
246 41 41 ALA HB H 1.298 . 1
247 41 41 ALA N N 127.729 . 1
248 42 42 GLY H H 8.619 . 1
249 42 42 GLY HA2 H 4.486 . 2
250 42 42 GLY HA3 H 3.587 . 2
251 42 42 GLY N N 114.579 . 1
252 43 43 LYS H H 7.535 . 1
253 43 43 LYS HA H 4.149 . 1
254 43 43 LYS HB2 H 1.87 . 1
255 43 43 LYS HB3 H 1.87 . 1
256 43 43 LYS HD2 H 1.697 . 1
257 43 43 LYS HD3 H 1.697 . 1
258 43 43 LYS HE2 H 3.117 . 1
259 43 43 LYS HE3 H 3.117 . 1
260 43 43 LYS HG2 H 1.529 . 2
261 43 43 LYS HG3 H 1.415 . 2
262 43 43 LYS N N 126.78 . 1
263 44 44 ILE H H 8.799 . 1
264 44 44 ILE HA H 4.035 . 1
265 44 44 ILE HB H 1.724 . 1
266 44 44 ILE HD1 H 0.837 . 1
267 44 44 ILE HG2 H 1.093 . 1
268 44 44 ILE N N 128.394 . 1
269 45 45 CYS H H 9.336 . 1
270 45 45 CYS HA H 5.067 . 1
271 45 45 CYS HB2 H 2.93 . 1
272 45 45 CYS HB3 H 3.058 . 1
273 45 45 CYS N N 123.51 . 1
274 46 46 ARG H H 7.483 . 1
275 46 46 ARG HA H 4.337 . 1
276 46 46 ARG HB2 H 1.946 . 1
277 46 46 ARG HB3 H 1.946 . 1
278 46 46 ARG HG2 H 1.724 . 2
279 46 46 ARG HG3 H 1.414 . 2
280 46 46 ARG N N 122.966 . 1
281 47 47 ILE H H 8.341 . 1
282 47 47 ILE HA H 4.235 . 1
283 47 47 ILE HB H 1.725 . 1
284 47 47 ILE HD1 H 0.864 . 1
285 47 47 ILE HG12 H 1.13 . 1
286 47 47 ILE HG13 H 1.13 . 1
287 47 47 ILE HG2 H 1.102 . 1
288 47 47 ILE N N 126.231 . 1
289 48 48 ALA H H 9.123 . 1
290 48 48 ALA HA H 4.182 . 1
291 48 48 ALA HB H 1.275 . 1
292 48 48 ALA N N 130.514 . 1
293 49 49 ARG H H 8.023 . 1
294 49 49 ARG HA H 4.446 . 1
295 49 49 ARG HB2 H 1.695 . 2
296 49 49 ARG HB3 H 1.755 . 2
297 49 49 ARG HG2 H 1.635 . 1
298 49 49 ARG HG3 H 1.635 . 1
299 49 49 ARG N N 119.731 . 1
300 50 50 GLY H H 8.427 . 1
301 50 50 GLY HA2 H 3.819 . 2
302 50 50 GLY HA3 H 3.868 . 2
303 50 50 GLY N N 110.845 . 1
304 51 51 ASP H H 8.616 . 1
305 51 51 ASP HA H 4.709 . 1
306 51 51 ASP HB2 H 2.632 . 2
307 51 51 ASP HB3 H 2.668 . 2
308 51 51 ASP N N 122.577 . 1
309 52 52 MET H H 7.844 . 1
310 52 52 MET HA H 4.64 . 1
311 52 52 MET HB2 H 2.006 . 2
312 52 52 MET HB3 H 2.006 . 2
313 52 52 MET HG2 H 2.501 . 2
314 52 52 MET HG3 H 2.591 . 2
315 52 52 MET N N 120.326 . 1
316 53 53 PRO HA H 3.95 . 1
317 53 53 PRO HB2 H 2.15 . 1
318 53 53 PRO HB3 H 2.20 . 1
319 53 53 PRO HD2 H 3.4 . 2
320 53 53 PRO HD3 H 3.74 . 2
321 53 53 PRO HG2 H 1.85 . 1
322 53 53 PRO HG3 H 2.05 . 1
323 54 54 ASP H H 7.895 . 1
324 54 54 ASP HA H 4.515 . 1
325 54 54 ASP HB2 H 2.204 . 2
326 54 54 ASP HB3 H 2.815 . 2
327 54 54 ASP N N 118.468 . 1
328 55 55 ASP H H 8.529 . 1
329 55 55 ASP HA H 4.954 . 1
330 55 55 ASP HB2 H 2.504 . 2
331 55 55 ASP HB3 H 2.837 . 2
332 55 55 ASP N N 121.071 . 1
333 56 56 ARG H H 8.294 . 1
334 56 56 ARG HA H 5.215 . 1
335 56 56 ARG HB2 H 1.508 . 1
336 56 56 ARG HB3 H 1.508 . 1
337 56 56 ARG HG2 H 1.342 . 1
338 56 56 ARG HG3 H 1.342 . 1
339 56 56 ARG N N 119.468 . 1
340 57 57 CYS H H 9.244 . 1
341 57 57 CYS HA H 4.757 . 1
342 57 57 CYS HB2 H 2.612 . 2
343 57 57 CYS HB3 H 3.998 . 2
344 57 57 CYS N N 119.308 . 1
345 58 58 THR H H 10.180 . 1
346 58 58 THR HA H 4.442 . 1
347 58 58 THR HB H 4.510 . 1
348 58 58 THR HG2 H 1.415 . 1
349 58 58 THR N N 117.445 . 1
350 59 59 GLY H H 8.546 . 1
351 59 59 GLY HA2 H 4.460 . 1
352 59 59 GLY HA3 H 4.460 . 1
353 59 59 GLY N N 115.88 . 1
354 60 60 GLN H H 7.986 . 1
355 60 60 GLN HA H 4.298 . 1
356 60 60 GLN HB2 H 2.215 . 2
357 60 60 GLN HB3 H 1.692 . 2
358 60 60 GLN N N 119.027 . 1
359 60 60 GLN NE2 N 115.688 . 1
360 61 61 SER H H 6.630 . 1
361 61 61 SER HA H 3.88 . 1
362 61 61 SER HB2 H 3.88 . 2
363 61 61 SER HB3 H 3.621 . 2
364 61 61 SER N N 114.913 . 1
365 62 62 ALA H H 9.027 . 1
366 62 62 ALA HA H 4.435 . 1
367 62 62 ALA HB H 1.827 . 1
368 62 62 ALA N N 129.628 . 1
369 63 63 ASP H H 8.08 . 1
370 63 63 ASP HA H 4.895 . 1
371 63 63 ASP HB2 H 2.671 . 2
372 63 63 ASP HB3 H 2.543 . 2
373 63 63 ASP N N 121.506 . 1
374 64 64 CYS H H 8.924 . 1
375 64 64 CYS HA H 5.403 . 1
376 64 64 CYS HB2 H 3.103 . 2
377 64 64 CYS HB3 H 2.802 . 2
378 64 64 CYS N N 125.936 . 1
379 65 65 PRO HA H 4.375 . 1
380 65 65 PRO HB2 H 2.216 . 2
381 65 65 PRO HB3 H 1.802 . 2
382 65 65 PRO HD2 H 3.994 . 2
383 65 65 PRO HD3 H 3.733 . 2
384 65 65 PRO HG2 H 2.130 . 2
385 65 65 PRO HG3 H 2.014 . 2
386 66 66 ARG H H 8.203 . 1
387 66 66 ARG HA H 4.362 . 1
388 66 66 ARG HB2 H 1.82 . 2
389 66 66 ARG HB3 H 1.76 . 2
390 66 66 ARG HD2 H 3.21 . 1
391 66 66 ARG HD3 H 3.21 . 1
392 66 66 ARG HG2 H 1.641 . 1
393 66 66 ARG HG3 H 1.641 . 1
394 66 66 ARG N N 123.58 . 1
395 67 67 TYR H H 8.650 . 1
396 67 67 TYR HA H 4.459 . 1
397 67 67 TYR HB2 H 3.135 . 2
398 67 67 TYR HB3 H 3.006 . 2
399 67 67 TYR HD1 H 7.163 . 1
400 67 67 TYR HD2 H 7.163 . 1
401 67 67 TYR HE1 H 6.863 . 1
402 67 67 TYR HE2 H 6.863 . 1
403 67 67 TYR N N 128.872 . 1
404 68 68 HIS H H 7.655 . 1
405 68 68 HIS HA H 4.365 . 1
406 68 68 HIS HB2 H 3.229 . 2
407 68 68 HIS HB3 H 3.09 . 2
stop_
save_