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 . stop_ save_