data_19593
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Truncated EGF-A
;
_BMRB_accession_number 19593
_BMRB_flat_file_name bmr19593.str
_Entry_type original
_Submission_date 2013-10-30
_Accession_date 2013-10-30
_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 Schroeder Christina I. .
2 Rosengren 'K. Johan' . .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 136
"13C chemical shifts" 62
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2014-04-24 update BMRB 'update entry citation'
2014-02-11 original author 'original release'
stop_
save_
#############################
# Citation for this entry #
#############################
save_entry_citation
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'Design and synthesis of truncated EGF-A peptides that restore LDL-R recycling in the presence of PCSK9 in vitro.'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 24440079
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Schroeder Christina I. .
2 Swedberg Joakim E. .
3 Withka Jane M. .
4 Rosengren 'K. Johan' . .
5 Akcan Muharrem . .
6 Clayton Daniel J. .
7 Daly Norelle L. .
8 Cheneval Olivier . .
9 Borzilleri Kris A. .
10 Griffor Matt . .
11 Stock Ingrid . .
12 Colless Barbara . .
13 Walsh Phillip . .
14 Sunderland Philip . .
15 Reyes Allan . .
16 Dullea Robert . .
17 Ammirati Mark . .
18 Liu Shenping . .
19 McClure Kim F. .
20 Tu Meihua . .
21 Bhattacharya Samit K. .
22 Liras Spiros . .
23 Price David A. .
24 Craik David J. .
stop_
_Journal_abbreviation 'Chem. Biol.'
_Journal_name_full 'Chemistry & biology'
_Journal_volume 21
_Journal_issue 2
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 284
_Page_last 294
_Year 2014
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name 'Truncated EGF-A'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'Truncated EGF-A' $egfa
'CALCIUM ION' $entity_CA
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_egfa
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class protein
_Name_common egfa
_Molecular_mass 2774.056
_Mol_thiol_state 'all disulfide bound'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 27
_Mol_residue_sequence
;
GTNECLDNNGGCSHVCNDLK
IGYECLX
;
loop_
_Residue_seq_code
_Residue_label
1 GLY 2 THR 3 ASN 4 GLU 5 CYS
6 LEU 7 ASP 8 ASN 9 ASN 10 GLY
11 GLY 12 CYS 13 SER 14 HIS 15 VAL
16 CYS 17 ASN 18 ASP 19 LEU 20 LYS
21 ILE 22 GLY 23 TYR 24 GLU 25 CYS
26 LEU 27 NH2
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date 2015-11-25
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 1HJ7 "Nmr Study Of A Pair Of Ldl Receptor Ca2+ Binding Epidermal Growth Factor-like Domains, 20 Structures" 92.59 80 100.00 100.00 1.55e-07
PDB 1HZ8 "Solution Structure And Backbone Dynamics Of A Concatemer Of Egf-Homology Modules Of The Human Low Density Lipoprotein Receptor" 92.59 82 100.00 100.00 1.38e-07
PDB 1I0U "Solution Structure And Backbone Dynamics Of A Concatemer Of Egf-Homology Modules Of The Human Low Density Lipoprotein Receptor" 92.59 82 100.00 100.00 1.38e-07
PDB 1N7D "Extracellular Domain Of The Ldl Receptor" 96.30 699 100.00 100.00 1.42e-07
PDB 1XFE "Solution Structure Of The La7-Egfa Pair From The Ldl Receptor" 96.30 83 100.00 100.00 3.38e-08
PDB 2MG9 "Truncated Egf-a" 96.30 27 100.00 100.00 2.68e-08
PDB 2W2M "Wt Pcsk9-Deltac Bound To Wt Egf-A Of Ldlr" 96.30 107 100.00 100.00 2.91e-08
PDB 2W2O "Pcsk9-deltac D374y Mutant Bound To Wt Egf-a Of Ldlr" 96.30 107 100.00 100.00 2.91e-08
PDB 2W2P "Pcsk9-Deltac D374a Mutant Bound To Wt Egf-A Of Ldlr" 96.30 107 100.00 100.00 2.91e-08
PDB 2W2Q "Pcsk9-Deltac D374h Mutant Bound To Wt Egf-A Of Ldlr" 96.30 107 100.00 100.00 2.91e-08
PDB 3BPS "Pcsk9:egf-a Complex" 96.30 83 100.00 100.00 3.25e-08
PDB 3GCX "Pcsk9:egfa (Ph 7.4)" 96.30 83 100.00 100.00 3.25e-08
PDB 3M0C "The X-Ray Crystal Structure Of Pcsk9 In Complex With The Ldl Receptor" 96.30 791 100.00 100.00 1.16e-07
PDB 3P5B "The Structure Of The Ldlr/pcsk9 Complex Reveals The Receptor In An Extended Conformation" 88.89 400 100.00 100.00 8.49e-07
PDB 3P5C "The Structure Of The Ldlr/pcsk9 Complex Reveals The Receptor In An Extended Conformation" 96.30 440 100.00 100.00 5.50e-08
PDB 4NE9 "Pcsk9 In Complex With Ldlr Peptide" 96.30 26 100.00 100.00 2.68e-08
DBJ BAD92646 "low density lipoprotein receptor precursor variant [Homo sapiens]" 96.30 870 100.00 100.00 1.08e-07
DBJ BAG10794 "low-density lipoprotein receptor precursor [synthetic construct]" 96.30 858 100.00 100.00 1.09e-07
DBJ BAG58495 "unnamed protein product [Homo sapiens]" 96.30 739 100.00 100.00 7.36e-08
DBJ BAG59010 "unnamed protein product [Homo sapiens]" 96.30 682 100.00 100.00 6.55e-08
DBJ BAG61112 "unnamed protein product [Homo sapiens]" 96.30 692 100.00 100.00 6.41e-08
GB AAA56833 "low density lipoprotein receptor [Homo sapiens]" 96.30 860 100.00 100.00 1.09e-07
GB AAF24515 "low density lipoprotein receptor [Homo sapiens]" 96.30 837 100.00 100.00 1.15e-07
GB AAH14514 "Low density lipoprotein receptor [Homo sapiens]" 96.30 860 100.00 100.00 1.09e-07
GB AAM56036 "low density lipoprotein receptor [Homo sapiens]" 96.30 860 100.00 100.00 1.09e-07
GB AAP36025 "low density lipoprotein receptor (familial hypercholesterolemia) [Homo sapiens]" 96.30 860 100.00 100.00 1.09e-07
REF NP_000518 "low-density lipoprotein receptor isoform 1 precursor [Homo sapiens]" 96.30 860 100.00 100.00 1.09e-07
REF NP_001182727 "low-density lipoprotein receptor isoform 2 precursor [Homo sapiens]" 96.30 858 100.00 100.00 1.09e-07
REF NP_001182728 "low-density lipoprotein receptor isoform 3 precursor [Homo sapiens]" 96.30 819 100.00 100.00 8.89e-08
REF NP_001182729 "low-density lipoprotein receptor isoform 4 precursor [Homo sapiens]" 96.30 692 100.00 100.00 6.41e-08
REF NP_001182732 "low-density lipoprotein receptor isoform 6 precursor [Homo sapiens]" 96.30 682 100.00 100.00 6.55e-08
SP P01130 "RecName: Full=Low-density lipoprotein receptor; Short=LDL receptor; Flags: Precursor" 96.30 860 100.00 100.00 1.09e-07
stop_
save_
######################
# Polymer residues #
######################
save_chem_comp_NH2
_Saveframe_category polymer_residue
_Mol_type NON-POLYMER
_Name_common 'AMINO GROUP'
_BMRB_code NH2
_PDB_code NH2
_Standard_residue_derivative .
_Molecular_mass 16.023
_Mol_paramagnetic .
_Details .
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
N N N . 0 . ?
HN1 HN1 H . 0 . ?
HN2 HN2 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
SING N HN1 ? ?
SING N HN2 ? ?
stop_
save_
#############
# Ligands #
#############
save_CA
_Saveframe_category ligand
_Mol_type "non-polymer (NON-POLYMER)"
_Name_common "entity_CA (CALCIUM ION)"
_BMRB_code CA
_PDB_code CA
_Molecular_mass 40.078
_Mol_charge 2
_Mol_paramagnetic .
_Mol_aromatic no
_Details .
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
CA CA CA . 2 . ?
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
$egfa . . . . . .
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
$egfa 'chemical synthesis' . . . . .
$entity_CA 'obtained from a vendor' . . . . .
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type solution
_Details '50 mM d-Tris, 100 mM NaCl, 5 mM CaCl2'
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$egfa 1 mM 'natural abundance'
d-Tris 50 mM 'natural abundance'
NaCl 100 mM 'natural abundance'
CaCl2 5 mM 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_CNS
_Saveframe_category software
_Name CNS
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Brunger, Adams, Clore, Gros, Nilges and Read' . .
stop_
loop_
_Task
refinement
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_Molmol
_Saveframe_category software
_Name Molmol
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Koradi, Billeter and Wuthrich' . .
stop_
loop_
_Task
visualisation
stop_
_Details .
save_
save_TOPSPIN
_Saveframe_category software
_Name TOPSPIN
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Bruker Biospin' . .
stop_
loop_
_Task
collection
processing
stop_
_Details .
save_
save_XEASY
_Saveframe_category software
_Name XEASY
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Bartels et al.' . .
stop_
loop_
_Task
'chemical shift assignment'
'peak picking'
stop_
_Details .
save_
save_TALOS
_Saveframe_category software
_Name TALOS
_Version .
loop_
_Vendor
_Address
_Electronic_address
'Cornilescu, Delaglio and Bax' . .
stop_
loop_
_Task
'data analysis'
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_1H-1H_TOCSY_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H TOCSY'
_Sample_label $sample_1
save_
save_2D_1H-1H_NOESY_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H NOESY'
_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_2D_DQF-COSY_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D DQF-COSY'
_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
pH 5.3 . pH
pressure 1 . atm
temperature 283 . 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
water C 13 protons ppm 4.76 internal indirect . . . .
water H 1 protons ppm 4.76 internal direct . . . 1.0
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-1H TOCSY'
'2D 1H-1H NOESY'
'2D 1H-13C HSQC'
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 'Truncated EGF-A'
_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 HA2 H 4.008 0.000 .
2 1 1 GLY HA3 H 3.911 0.007 .
3 1 1 GLY CA C 43.752 0.000 .
4 2 2 THR H H 8.575 0.000 .
5 2 2 THR HA H 4.405 0.000 .
6 2 2 THR HB H 4.045 0.005 .
7 2 2 THR HG2 H 1.101 0.005 .
8 2 2 THR CA C 61.495 0.000 .
9 2 2 THR CB C 70.521 0.000 .
10 2 2 THR CG2 C 20.795 0.000 .
11 3 3 ASN H H 9.143 0.001 .
12 3 3 ASN HA H 5.262 0.000 .
13 3 3 ASN HB2 H 2.478 0.007 .
14 3 3 ASN HB3 H 2.985 0.004 .
15 3 3 ASN HD21 H 7.030 0.004 .
16 3 3 ASN HD22 H 7.420 0.004 .
17 3 3 ASN CA C 50.550 0.000 .
18 3 3 ASN CB C 37.177 0.000 .
19 4 4 GLU H H 9.480 0.004 .
20 4 4 GLU HA H 3.683 0.001 .
21 4 4 GLU HB2 H 1.170 0.006 .
22 4 4 GLU HB3 H 1.170 0.006 .
23 4 4 GLU HG2 H 2.191 0.005 .
24 4 4 GLU HG3 H 2.654 0.005 .
25 4 4 GLU CA C 60.432 0.000 .
26 4 4 GLU CB C 27.878 0.000 .
27 4 4 GLU CG C 37.285 0.000 .
28 5 5 CYS H H 7.960 0.000 .
29 5 5 CYS HA H 4.106 0.000 .
30 5 5 CYS HB2 H 3.009 0.007 .
31 5 5 CYS HB3 H 3.220 0.006 .
32 5 5 CYS CA C 53.331 0.000 .
33 5 5 CYS CB C 36.002 0.000 .
34 6 6 LEU H H 7.048 0.000 .
35 6 6 LEU HA H 4.118 0.000 .
36 6 6 LEU HB2 H 1.551 0.005 .
37 6 6 LEU HB3 H 1.669 0.005 .
38 6 6 LEU HG H 1.521 0.010 .
39 6 6 LEU HD1 H 1.009 0.006 .
40 6 6 LEU HD2 H 0.805 0.006 .
41 6 6 LEU CA C 55.703 0.000 .
42 6 6 LEU CB C 41.047 0.000 .
43 6 6 LEU CG C 26.179 0.000 .
44 6 6 LEU CD1 C 25.193 0.000 .
45 6 6 LEU CD2 C 21.165 0.000 .
46 7 7 ASP H H 7.126 0.005 .
47 7 7 ASP HA H 4.808 0.000 .
48 7 7 ASP HB2 H 2.427 0.006 .
49 7 7 ASP HB3 H 2.772 0.006 .
50 7 7 ASP CA C 52.216 0.000 .
51 7 7 ASP CB C 40.633 0.010 .
52 8 8 ASN H H 9.264 0.000 .
53 8 8 ASN HA H 4.355 0.000 .
54 8 8 ASN HB2 H 2.495 0.006 .
55 8 8 ASN HB3 H 2.990 0.005 .
56 8 8 ASN HD21 H 6.890 0.005 .
57 8 8 ASN HD22 H 7.807 0.006 .
58 8 8 ASN CA C 53.784 0.000 .
59 9 9 ASN H H 8.813 0.000 .
60 9 9 ASN HA H 4.782 0.001 .
61 9 9 ASN HB2 H 2.399 0.006 .
62 9 9 ASN HB3 H 3.247 0.004 .
63 9 9 ASN HD21 H 6.666 0.005 .
64 9 9 ASN HD22 H 7.097 0.005 .
65 9 9 ASN CA C 54.201 0.000 .
66 9 9 ASN CB C 40.118 0.000 .
67 10 10 GLY H H 7.911 0.006 .
68 10 10 GLY HA2 H 3.424 0.000 .
69 10 10 GLY HA3 H 3.908 0.000 .
70 10 10 GLY CA C 45.633 0.000 .
71 11 11 GLY H H 8.404 0.005 .
72 11 11 GLY HA2 H 4.213 0.000 .
73 11 11 GLY HA3 H 3.774 0.006 .
74 11 11 GLY CA C 44.781 0.000 .
75 12 12 CYS H H 8.208 0.003 .
76 12 12 CYS HA H 4.842 0.001 .
77 12 12 CYS HB2 H 2.718 0.004 .
78 12 12 CYS HB3 H 3.481 0.004 .
79 12 12 CYS CA C 56.269 0.000 .
80 12 12 CYS CB C 33.663 0.000 .
81 13 13 SER H H 9.300 0.001 .
82 13 13 SER HA H 4.176 0.005 .
83 13 13 SER HB2 H 3.748 0.006 .
84 13 13 SER HB3 H 3.748 0.006 .
85 13 13 SER CA C 60.590 0.000 .
86 13 13 SER CB C 62.505 0.000 .
87 14 14 HIS H H 8.991 0.004 .
88 14 14 HIS HA H 4.914 0.000 .
89 14 14 HIS HB2 H 3.312 0.007 .
90 14 14 HIS HB3 H 3.479 0.005 .
91 14 14 HIS HD2 H 7.276 0.004 .
92 14 14 HIS HE1 H 8.449 0.006 .
93 14 14 HIS CA C 52.075 0.000 .
94 14 14 HIS CB C 29.945 0.000 .
95 15 15 VAL H H 7.841 0.005 .
96 15 15 VAL HA H 4.239 0.000 .
97 15 15 VAL HB H 1.989 0.007 .
98 15 15 VAL HG1 H 0.862 0.000 .
99 15 15 VAL HG2 H 0.842 0.000 .
100 15 15 VAL CA C 62.506 0.000 .
101 15 15 VAL CB C 33.468 0.000 .
102 15 15 VAL CG1 C 21.076 0.000 .
103 15 15 VAL CG2 C 22.463 0.000 .
104 16 16 CYS H H 9.134 0.006 .
105 16 16 CYS HA H 5.382 0.006 .
106 16 16 CYS HB2 H 2.506 0.006 .
107 16 16 CYS HB3 H 2.777 0.005 .
108 16 16 CYS CA C 55.676 0.000 .
109 16 16 CYS CB C 38.073 0.000 .
110 17 17 ASN H H 9.784 0.000 .
111 17 17 ASN HA H 5.213 0.000 .
112 17 17 ASN HB2 H 2.425 0.006 .
113 17 17 ASN HB3 H 3.047 0.000 .
114 17 17 ASN HD21 H 6.906 0.005 .
115 17 17 ASN HD22 H 8.655 0.004 .
116 17 17 ASN CA C 51.736 0.000 .
117 17 17 ASN CB C 40.682 0.000 .
118 18 18 ASP H H 8.954 0.000 .
119 18 18 ASP HA H 4.675 0.000 .
120 18 18 ASP HB2 H 2.406 0.006 .
121 18 18 ASP HB3 H 2.800 0.004 .
122 18 18 ASP CA C 55.439 0.000 .
123 18 18 ASP CB C 40.946 0.004 .
124 19 19 LEU H H 7.818 0.001 .
125 19 19 LEU HA H 4.792 0.000 .
126 19 19 LEU HB2 H 1.292 0.006 .
127 19 19 LEU HB3 H 1.435 0.006 .
128 19 19 LEU HG H 1.573 0.005 .
129 19 19 LEU HD1 H 0.854 0.008 .
130 19 19 LEU HD2 H 0.715 0.006 .
131 19 19 LEU CB C 44.670 0.000 .
132 19 19 LEU CG C 26.756 0.000 .
133 19 19 LEU CD1 C 25.219 0.000 .
134 20 20 LYS H H 8.846 0.003 .
135 20 20 LYS HA H 3.978 0.000 .
136 20 20 LYS HB2 H 1.856 0.006 .
137 20 20 LYS HB3 H 1.918 0.006 .
138 20 20 LYS HG2 H 1.431 0.005 .
139 20 20 LYS HG3 H 1.565 0.006 .
140 20 20 LYS HD2 H 1.737 0.006 .
141 20 20 LYS HD3 H 1.737 0.006 .
142 20 20 LYS HE2 H 3.023 0.003 .
143 20 20 LYS HE3 H 3.023 0.003 .
144 20 20 LYS CA C 60.201 0.000 .
145 20 20 LYS CB C 31.527 0.000 .
146 20 20 LYS CG C 24.833 0.000 .
147 20 20 LYS CD C 28.712 0.000 .
148 20 20 LYS CE C 41.680 0.000 .
149 21 21 ILE H H 8.010 0.003 .
150 21 21 ILE HA H 4.278 0.000 .
151 21 21 ILE HB H 1.861 0.004 .
152 21 21 ILE HG12 H 1.468 0.006 .
153 21 21 ILE HG13 H 1.134 0.006 .
154 21 21 ILE HG2 H 0.871 0.000 .
155 21 21 ILE HD1 H 0.886 0.006 .
156 21 21 ILE CA C 60.170 0.000 .
157 21 21 ILE CB C 37.157 0.000 .
158 21 21 ILE CG1 C 26.622 0.000 .
159 21 21 ILE CG2 C 16.648 0.000 .
160 22 22 GLY H H 8.695 0.000 .
161 22 22 GLY HA2 H 3.862 0.005 .
162 22 22 GLY HA3 H 4.377 0.000 .
163 22 22 GLY CA C 44.887 0.000 .
164 23 23 TYR H H 8.502 0.006 .
165 23 23 TYR HA H 4.954 0.005 .
166 23 23 TYR HB2 H 2.952 0.007 .
167 23 23 TYR HB3 H 3.744 0.000 .
168 23 23 TYR HD1 H 6.828 0.000 .
169 23 23 TYR HD2 H 6.828 0.000 .
170 23 23 TYR HE1 H 6.866 0.000 .
171 23 23 TYR HE2 H 6.866 0.000 .
172 23 23 TYR CB C 35.781 0.010 .
173 24 24 GLU H H 9.253 0.000 .
174 24 24 GLU HA H 4.706 0.000 .
175 24 24 GLU HB2 H 1.958 0.006 .
176 24 24 GLU HB3 H 1.958 0.006 .
177 24 24 GLU HG2 H 2.209 0.005 .
178 24 24 GLU HG3 H 2.450 0.004 .
179 24 24 GLU CA C 53.835 0.000 .
180 24 24 GLU CB C 32.723 0.000 .
181 24 24 GLU CG C 35.252 0.000 .
182 25 25 CYS H H 8.838 0.000 .
183 25 25 CYS HA H 5.767 0.000 .
184 25 25 CYS HB2 H 2.712 0.006 .
185 25 25 CYS HB3 H 4.017 0.716 .
186 25 25 CYS CA C 51.053 0.000 .
187 25 25 CYS CB C 38.286 0.010 .
188 26 26 LEU H H 9.213 0.000 .
189 26 26 LEU HA H 4.742 0.000 .
190 26 26 LEU HB2 H 1.620 0.007 .
191 26 26 LEU HB3 H 1.620 0.007 .
192 26 26 LEU HG H 1.481 0.005 .
193 26 26 LEU HD1 H 0.885 0.007 .
194 26 26 LEU HD2 H 0.885 0.007 .
195 26 26 LEU CA C 53.558 0.005 .
196 26 26 LEU CB C 43.999 0.005 .
197 26 26 LEU CG C 27.102 0.000 .
198 26 26 LEU CD1 C 22.731 0.000 .
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