data_19880 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of Copsin ; _BMRB_accession_number 19880 _BMRB_flat_file_name bmr19880.str _Entry_type original _Submission_date 2014-03-28 _Accession_date 2014-03-28 _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 Hofmann Daniela . . 2 Wider Gerhard . . 3 Essig Andreas . . 4 Aebi Markus . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 4 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 1208 "13C chemical shifts" 644 "15N chemical shifts" 267 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-09-01 update BMRB 'update ambiguity codes' 2014-10-27 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 ; Copsin ; _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 Essig Andreas . . 2 Hofmann Daniela . . 3 Muench Daniela . . 4 Gayathri Savitha . . 5 Sahl Hans-Georg . . 6 Wider Gerhard . . 7 Schneider Tanja . . 8 Aebi Markus . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _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 Copsin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Copsin $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 6085.067 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 57 _Mol_residue_sequence ; XNCPTRRGLCVTSGLTACRN HCRSCHRGDVGCVRCSNAQC TGFLGTTCTCINPCPRC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 PCA 2 2 ASN 3 3 CYS 4 4 PRO 5 5 THR 6 6 ARG 7 7 ARG 8 8 GLY 9 9 LEU 10 10 CYS 11 11 VAL 12 12 THR 13 13 SER 14 14 GLY 15 15 LEU 16 16 THR 17 17 ALA 18 18 CYS 19 19 ARG 20 20 ASN 21 21 HIS 22 22 CYS 23 23 ARG 24 24 SER 25 25 CYS 26 26 HIS 27 27 ARG 28 28 GLY 29 29 ASP 30 30 VAL 31 31 GLY 32 32 CYS 33 33 VAL 34 34 ARG 35 35 CYS 36 36 SER 37 37 ASN 38 38 ALA 39 39 GLN 40 40 CYS 41 41 THR 42 42 GLY 43 43 PHE 44 44 LEU 45 45 GLY 46 46 THR 47 47 THR 48 48 CYS 49 49 THR 50 50 CYS 51 51 ILE 52 52 ASN 53 53 PRO 54 54 CYS 55 55 PRO 56 56 ARG 57 57 CYS 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 2MN5 "Nmr Structure Of Copsin" 98.25 57 100.00 100.00 9.23e-29 GB AIU55999 "copsin precursor [Coprinopsis cinerea]" 98.25 184 100.00 100.00 1.62e-30 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_PCA _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 'PYROGLUTAMIC ACID' _BMRB_code PCA _PDB_code PCA _Standard_residue_derivative . _Molecular_mass 129.114 _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 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? OE OE O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HXT HXT 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 CA ? ? SING N CD ? ? SING N H ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? DOUB CD OE ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $entity . . . . . . 'gene from Coprinopsis cinerea' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity 'recombinant technology' . Pichia pastoris . 'not applicable' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Copsin_D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' D2O 100 % 'natural abundance' $entity . mM '[U-13C; U-15N]' stop_ save_ save_sample_Copsin _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' D2O 10 % 'natural abundance' $entity . mM '[U-13C; U-15N]' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Saveframe_category software _Name AMBER _Version 9 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Thornton' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.8.4 loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details CARA save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version talos+ 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 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _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_Copsin save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_Copsin save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_Copsin save_ save_2D_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_Copsin save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_Copsin save_ save_3D_1H-15N_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_Copsin save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_Copsin save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_Copsin save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_Copsin save_ save_2D_1H-1H_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $Copsin_D2O save_ save_3D_HNCO_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $Copsin_D2O save_ save_2D_1H-15N_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_Copsin 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' 70 . mM pH 6.8 . pH pressure 1 . atm temperature 293 . K stop_ save_ save_sample_conditions_high_pH _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 70 . mM pH 7.4 . pH pressure 1 . atm temperature 293 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details ; reference spectra was measured afterwards, as possible influence of DSS on the sample wanted to be avoided. The chemical shifts list are not shifted. ; 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 -0.14 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm -0.14 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm -0.14 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_13C _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '2D DQF-COSY' '2D 1H-1H NOESY' '3D HN(CO)CA' stop_ loop_ _Sample_label $sample_Copsin stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Copsin _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 PCA CA C 59.693 0.300 . 2 1 1 PCA CB C 28.065 0.300 . 3 1 1 PCA CG C 32.002 0.300 . 4 1 1 PCA H H 7.887 0.020 . 5 1 1 PCA HA H 4.282 0.020 . 6 1 1 PCA HB2 H 1.997 0.020 . 7 1 1 PCA HB3 H 2.471 0.020 . 8 1 1 PCA N N 125.290 0.300 . 9 1 1 PCA HG2 H 2.320 0.020 . 10 1 1 PCA HG3 H 2.320 0.020 . 11 2 2 ASN H H 8.648 0.020 . 12 2 2 ASN HA H 4.761 0.020 . 13 2 2 ASN HB2 H 2.771 0.020 . 14 2 2 ASN HB3 H 2.640 0.020 . 15 2 2 ASN HD21 H 7.554 0.020 . 16 2 2 ASN HD22 H 6.870 0.020 . 17 2 2 ASN CA C 52.630 0.300 . 18 2 2 ASN CB C 38.266 0.300 . 19 2 2 ASN N N 120.329 0.300 . 20 2 2 ASN ND2 N 113.032 0.300 . 21 3 3 CYS H H 7.950 0.020 . 22 3 3 CYS HA H 4.820 0.020 . 23 3 3 CYS HB2 H 3.004 0.020 . 24 3 3 CYS HB3 H 3.048 0.020 . 25 3 3 CYS CA C 52.700 0.300 . 26 3 3 CYS CB C 46.651 0.300 . 27 3 3 CYS N N 117.561 0.300 . 28 4 4 PRO HA H 4.505 0.020 . 29 4 4 PRO HB2 H 2.258 0.020 . 30 4 4 PRO HB3 H 1.733 0.020 . 31 4 4 PRO HG2 H 2.075 0.020 . 32 4 4 PRO HG3 H 2.031 0.020 . 33 4 4 PRO HD2 H 3.992 0.020 . 34 4 4 PRO HD3 H 3.605 0.020 . 35 4 4 PRO CA C 63.730 0.300 . 36 4 4 PRO CB C 33.299 0.300 . 37 4 4 PRO CG C 27.361 0.300 . 38 4 4 PRO CD C 51.069 0.300 . 39 5 5 THR H H 8.529 0.020 . 40 5 5 THR HA H 4.814 0.020 . 41 5 5 THR HB H 3.917 0.020 . 42 5 5 THR HG2 H 1.108 0.020 . 43 5 5 THR CA C 61.618 0.300 . 44 5 5 THR CB C 70.257 0.300 . 45 5 5 THR CG2 C 21.027 0.300 . 46 5 5 THR N N 118.207 0.300 . 47 6 6 ARG H H 7.693 0.020 . 48 6 6 ARG HA H 4.528 0.020 . 49 6 6 ARG HB2 H 1.122 0.020 . 50 6 6 ARG HB3 H 0.444 0.020 . 51 6 6 ARG HG2 H 1.358 0.020 . 52 6 6 ARG HG3 H 1.255 0.020 . 53 6 6 ARG HD2 H 3.086 0.020 . 54 6 6 ARG HD3 H 3.036 0.020 . 55 6 6 ARG HE H 7.281 0.020 . 56 6 6 ARG CA C 54.931 0.300 . 57 6 6 ARG CB C 32.752 0.300 . 58 6 6 ARG CG C 28.575 0.300 . 59 6 6 ARG CD C 43.309 0.300 . 60 6 6 ARG N N 123.211 0.300 . 61 6 6 ARG NE N 85.585 0.300 . 62 7 7 ARG H H 8.450 0.020 . 63 7 7 ARG HA H 4.666 0.020 . 64 7 7 ARG HB2 H 1.760 0.020 . 65 7 7 ARG HB3 H 1.563 0.020 . 66 7 7 ARG HG2 H 1.487 0.020 . 67 7 7 ARG HG3 H 1.405 0.020 . 68 7 7 ARG HD2 H 3.103 0.020 . 69 7 7 ARG HD3 H 3.065 0.020 . 70 7 7 ARG HE H 7.707 0.020 . 71 7 7 ARG CA C 54.415 0.300 . 72 7 7 ARG CB C 32.673 0.300 . 73 7 7 ARG CG C 26.698 0.300 . 74 7 7 ARG CD C 42.612 0.300 . 75 7 7 ARG N N 121.558 0.300 . 76 7 7 ARG NE N 84.680 0.300 . 77 8 8 GLY H H 9.382 0.020 . 78 8 8 GLY HA3 H 3.912 0.020 . 79 8 8 GLY CA C 46.653 0.300 . 80 8 8 GLY N N 111.006 0.300 . 81 9 9 LEU H H 8.215 0.020 . 82 9 9 LEU HA H 3.890 0.020 . 83 9 9 LEU HB2 H 1.546 0.020 . 84 9 9 LEU HB3 H 0.959 0.020 . 85 9 9 LEU HG H 1.117 0.020 . 86 9 9 LEU HD1 H 0.529 0.020 . 87 9 9 LEU HD2 H 0.444 0.020 . 88 9 9 LEU CA C 57.754 0.300 . 89 9 9 LEU CB C 42.770 0.300 . 90 9 9 LEU CG C 26.773 0.300 . 91 9 9 LEU CD1 C 22.657 0.300 . 92 9 9 LEU CD2 C 27.242 0.300 . 93 9 9 LEU N N 119.202 0.300 . 94 10 10 CYS H H 9.282 0.020 . 95 10 10 CYS HA H 3.890 0.020 . 96 10 10 CYS HB2 H 3.179 0.020 . 97 10 10 CYS HB3 H 2.786 0.020 . 98 10 10 CYS CA C 61.378 0.300 . 99 10 10 CYS CB C 42.589 0.300 . 100 10 10 CYS N N 115.050 0.300 . 101 11 11 VAL H H 7.315 0.020 . 102 11 11 VAL HA H 3.771 0.020 . 103 11 11 VAL HB H 2.092 0.020 . 104 11 11 VAL HG1 H 0.831 0.020 . 105 11 11 VAL HG2 H 0.912 0.020 . 106 11 11 VAL CA C 64.508 0.300 . 107 11 11 VAL CB C 32.598 0.300 . 108 11 11 VAL CG1 C 21.029 0.300 . 109 11 11 VAL CG2 C 21.916 0.300 . 110 11 11 VAL N N 117.792 0.300 . 111 12 12 THR H H 8.214 0.020 . 112 12 12 THR HA H 4.044 0.020 . 113 12 12 THR HB H 4.124 0.020 . 114 12 12 THR HG2 H 1.153 0.020 . 115 12 12 THR CA C 63.575 0.300 . 116 12 12 THR CB C 69.400 0.300 . 117 12 12 THR CG2 C 21.751 0.300 . 118 12 12 THR N N 109.816 0.300 . 119 13 13 SER H H 7.511 0.020 . 120 13 13 SER HA H 4.607 0.020 . 121 13 13 SER HB2 H 3.665 0.020 . 122 13 13 SER HB3 H 3.598 0.020 . 123 13 13 SER CA C 59.460 0.300 . 124 13 13 SER CB C 64.586 0.300 . 125 13 13 SER N N 114.455 0.300 . 126 14 14 GLY H H 8.376 0.020 . 127 14 14 GLY HA2 H 4.466 0.020 . 128 14 14 GLY HA3 H 3.901 0.020 . 129 14 14 GLY CA C 44.324 0.300 . 130 14 14 GLY N N 109.125 0.300 . 131 15 15 LEU H H 8.469 0.020 . 132 15 15 LEU HA H 3.936 0.020 . 133 15 15 LEU HB2 H 1.693 0.020 . 134 15 15 LEU HB3 H 1.444 0.020 . 135 15 15 LEU HG H 1.290 0.020 . 136 15 15 LEU HD1 H 0.862 0.020 . 137 15 15 LEU HD2 H 0.766 0.020 . 138 15 15 LEU CA C 57.986 0.300 . 139 15 15 LEU CB C 41.526 0.300 . 140 15 15 LEU CG C 27.317 0.300 . 141 15 15 LEU CD1 C 25.765 0.300 . 142 15 15 LEU CD2 C 22.851 0.300 . 143 15 15 LEU N N 120.782 0.300 . 144 16 16 THR H H 8.487 0.020 . 145 16 16 THR HA H 3.602 0.020 . 146 16 16 THR HB H 4.013 0.020 . 147 16 16 THR HG2 H 1.069 0.020 . 148 16 16 THR CA C 67.196 0.300 . 149 16 16 THR CB C 68.003 0.300 . 150 16 16 THR CG2 C 21.841 0.300 . 151 16 16 THR N N 115.887 0.300 . 152 17 17 ALA H H 7.609 0.020 . 153 17 17 ALA HA H 4.014 0.020 . 154 17 17 ALA HB H 1.326 0.020 . 155 17 17 ALA CA C 54.841 0.300 . 156 17 17 ALA CB C 18.931 0.300 . 157 17 17 ALA N N 122.643 0.300 . 158 18 18 CYS H H 7.644 0.020 . 159 18 18 CYS HA H 4.253 0.020 . 160 18 18 CYS HB2 H 2.869 0.020 . 161 18 18 CYS HB3 H 2.666 0.020 . 162 18 18 CYS CA C 58.453 0.300 . 163 18 18 CYS CB C 37.646 0.300 . 164 18 18 CYS N N 118.252 0.300 . 165 19 19 ARG H H 9.072 0.020 . 166 19 19 ARG HA H 3.475 0.020 . 167 19 19 ARG HB2 H 1.763 0.020 . 168 19 19 ARG HB3 H 1.608 0.020 . 169 19 19 ARG HG2 H 1.353 0.020 . 170 19 19 ARG HG3 H 1.353 0.020 . 171 19 19 ARG HD2 H 3.130 0.020 . 172 19 19 ARG HD3 H 3.089 0.020 . 173 19 19 ARG HE H 6.966 0.020 . 174 19 19 ARG CA C 60.552 0.300 . 175 19 19 ARG CB C 29.801 0.300 . 176 19 19 ARG CG C 28.713 0.300 . 177 19 19 ARG CD C 43.699 0.300 . 178 19 19 ARG N N 120.422 0.300 . 179 19 19 ARG NE N 83.508 0.300 . 180 20 20 ASN H H 8.411 0.020 . 181 20 20 ASN HA H 4.212 0.020 . 182 20 20 ASN HB2 H 2.703 0.020 . 183 20 20 ASN HB3 H 2.703 0.020 . 184 20 20 ASN HD21 H 7.546 0.020 . 185 20 20 ASN HD22 H 6.802 0.020 . 186 20 20 ASN CA C 55.611 0.300 . 187 20 20 ASN CB C 37.255 0.300 . 188 20 20 ASN N N 117.466 0.300 . 189 20 20 ASN ND2 N 111.471 0.300 . 190 21 21 HIS H H 7.827 0.020 . 191 21 21 HIS HA H 4.174 0.020 . 192 21 21 HIS HB2 H 3.030 0.020 . 193 21 21 HIS HB3 H 2.858 0.020 . 194 21 21 HIS HD2 H 6.572 0.020 . 195 21 21 HIS HE1 H 7.485 0.020 . 196 21 21 HIS CA C 59.154 0.300 . 197 21 21 HIS CB C 31.588 0.300 . 198 21 21 HIS CD2 C 118.691 0.300 . 199 21 21 HIS CE1 C 137.934 0.300 . 200 21 21 HIS N N 120.420 0.300 . 201 22 22 CYS H H 8.500 0.020 . 202 22 22 CYS HA H 3.159 0.020 . 203 22 22 CYS HB2 H 2.493 0.020 . 204 22 22 CYS HB3 H 2.355 0.020 . 205 22 22 CYS CA C 58.221 0.300 . 206 22 22 CYS CB C 37.178 0.300 . 207 22 22 CYS N N 117.510 0.300 . 208 23 23 ARG H H 7.985 0.020 . 209 23 23 ARG HA H 4.653 0.020 . 210 23 23 ARG HB2 H 1.949 0.020 . 211 23 23 ARG HB3 H 1.592 0.020 . 212 23 23 ARG HG2 H 1.494 0.020 . 213 23 23 ARG HG3 H 1.388 0.020 . 214 23 23 ARG HD2 H 3.004 0.020 . 215 23 23 ARG HD3 H 2.946 0.020 . 216 23 23 ARG HE H 6.673 0.020 . 217 23 23 ARG CA C 57.028 0.300 . 218 23 23 ARG CB C 30.655 0.300 . 219 23 23 ARG CG C 27.939 0.300 . 220 23 23 ARG CD C 43.732 0.300 . 221 23 23 ARG N N 116.564 0.300 . 222 23 23 ARG NE N 83.674 0.300 . 223 24 24 SER H H 7.435 0.020 . 224 24 24 SER HA H 4.552 0.020 . 225 24 24 SER HB2 H 3.977 0.020 . 226 24 24 SER HB3 H 3.977 0.020 . 227 24 24 SER CA C 57.592 0.300 . 228 24 24 SER CB C 65.284 0.300 . 229 24 24 SER N N 116.727 0.300 . 230 25 25 CYS H H 9.000 0.020 . 231 25 25 CYS HA H 4.636 0.020 . 232 25 25 CYS HB2 H 2.949 0.020 . 233 25 25 CYS HB3 H 2.812 0.020 . 234 25 25 CYS CA C 56.614 0.300 . 235 25 25 CYS CB C 39.273 0.300 . 236 25 25 CYS N N 121.909 0.300 . 237 26 26 HIS H H 9.255 0.020 . 238 26 26 HIS HA H 4.952 0.020 . 239 26 26 HIS HB2 H 3.068 0.020 . 240 26 26 HIS HB3 H 2.579 0.020 . 241 26 26 HIS HD2 H 6.863 0.020 . 242 26 26 HIS HE1 H 8.304 0.020 . 243 26 26 HIS HE2 H 12.811 0.020 . 244 26 26 HIS CA C 54.722 0.300 . 245 26 26 HIS CB C 32.100 0.300 . 246 26 26 HIS CD2 C 119.631 0.300 . 247 26 26 HIS CE1 C 134.996 0.300 . 248 26 26 HIS N N 126.609 0.300 . 249 26 26 HIS NE2 N 178.216 0.300 . 250 27 27 ARG H H 8.314 0.020 . 251 27 27 ARG HA H 4.022 0.020 . 252 27 27 ARG HB2 H 1.874 0.020 . 253 27 27 ARG HB3 H 1.461 0.020 . 254 27 27 ARG HG2 H 1.619 0.020 . 255 27 27 ARG HG3 H 1.485 0.020 . 256 27 27 ARG HD2 H 3.034 0.020 . 257 27 27 ARG HD3 H 3.034 0.020 . 258 27 27 ARG HE H 7.062 0.020 . 259 27 27 ARG CA C 57.477 0.300 . 260 27 27 ARG CB C 29.880 0.300 . 261 27 27 ARG CG C 26.774 0.300 . 262 27 27 ARG CD C 42.692 0.300 . 263 27 27 ARG N N 122.033 0.300 . 264 27 27 ARG NE N 84.548 0.300 . 265 28 28 GLY H H 8.495 0.020 . 266 28 28 GLY HA2 H 4.674 0.020 . 267 28 28 GLY HA3 H 3.645 0.020 . 268 28 28 GLY CA C 43.972 0.300 . 269 28 28 GLY N N 119.213 0.300 . 270 29 29 ASP H H 8.646 0.020 . 271 29 29 ASP HA H 4.264 0.020 . 272 29 29 ASP HB2 H 2.670 0.020 . 273 29 29 ASP HB3 H 2.569 0.020 . 274 29 29 ASP CA C 57.446 0.300 . 275 29 29 ASP CB C 40.438 0.300 . 276 29 29 ASP N N 121.258 0.300 . 277 30 30 VAL H H 8.026 0.020 . 278 30 30 VAL HA H 4.223 0.020 . 279 30 30 VAL HB H 2.100 0.020 . 280 30 30 VAL HG1 H 0.700 0.020 . 281 30 30 VAL HG2 H 0.777 0.020 . 282 30 30 VAL CA C 61.407 0.300 . 283 30 30 VAL CB C 32.905 0.300 . 284 30 30 VAL CG1 C 19.476 0.300 . 285 30 30 VAL CG2 C 21.104 0.300 . 286 30 30 VAL N N 112.703 0.300 . 287 31 31 GLY H H 7.511 0.020 . 288 31 31 GLY HA2 H 4.049 0.020 . 289 31 31 GLY HA3 H 3.667 0.020 . 290 31 31 GLY CA C 44.366 0.300 . 291 31 31 GLY N N 109.481 0.300 . 292 32 32 CYS H H 8.554 0.020 . 293 32 32 CYS HA H 4.946 0.020 . 294 32 32 CYS HB2 H 2.838 0.020 . 295 32 32 CYS HB3 H 2.838 0.020 . 296 32 32 CYS CA C 54.181 0.300 . 297 32 32 CYS CB C 41.296 0.300 . 298 32 32 CYS N N 121.673 0.300 . 299 33 33 VAL H H 9.025 0.020 . 300 33 33 VAL HA H 4.795 0.020 . 301 33 33 VAL HB H 1.612 0.020 . 302 33 33 VAL HG1 H 0.321 0.020 . 303 33 33 VAL HG2 H 0.554 0.020 . 304 33 33 VAL CA C 59.311 0.300 . 305 33 33 VAL CB C 36.480 0.300 . 306 33 33 VAL CG1 C 17.690 0.300 . 307 33 33 VAL CG2 C 22.504 0.300 . 308 33 33 VAL N N 119.401 0.300 . 309 34 34 ARG H H 8.350 0.020 . 310 34 34 ARG HA H 4.699 0.020 . 311 34 34 ARG HB2 H 1.484 0.020 . 312 34 34 ARG HB3 H 1.484 0.020 . 313 34 34 ARG HG2 H 1.441 0.020 . 314 34 34 ARG HG3 H 1.244 0.020 . 315 34 34 ARG HD2 H 3.070 0.020 . 316 34 34 ARG HD3 H 3.070 0.020 . 317 34 34 ARG HE H 7.186 0.020 . 318 34 34 ARG CA C 55.192 0.300 . 319 34 34 ARG CB C 33.138 0.300 . 320 34 34 ARG CG C 27.205 0.300 . 321 34 34 ARG CD C 43.821 0.300 . 322 34 34 ARG N N 120.394 0.300 . 323 34 34 ARG NE N 84.450 0.300 . 324 35 35 CYS H H 8.567 0.020 . 325 35 35 CYS HA H 6.051 0.020 . 326 35 35 CYS HB2 H 3.490 0.020 . 327 35 35 CYS HB3 H 2.606 0.020 . 328 35 35 CYS CA C 55.277 0.300 . 329 35 35 CYS CB C 44.553 0.300 . 330 35 35 CYS N N 118.098 0.300 . 331 36 36 SER H H 7.669 0.020 . 332 36 36 SER HA H 4.326 0.020 . 333 36 36 SER HB2 H 3.723 0.020 . 334 36 36 SER HB3 H 3.684 0.020 . 335 36 36 SER CA C 60.945 0.300 . 336 36 36 SER CB C 64.743 0.300 . 337 36 36 SER N N 114.009 0.300 . 338 37 37 ASN H H 7.755 0.020 . 339 37 37 ASN HA H 4.408 0.020 . 340 37 37 ASN HB2 H 2.715 0.020 . 341 37 37 ASN HB3 H 2.494 0.020 . 342 37 37 ASN HD21 H 7.734 0.020 . 343 37 37 ASN HD22 H 7.123 0.020 . 344 37 37 ASN CA C 52.086 0.300 . 345 37 37 ASN CB C 41.374 0.300 . 346 37 37 ASN N N 117.050 0.300 . 347 37 37 ASN ND2 N 113.245 0.300 . 348 38 38 ALA H H 9.323 0.020 . 349 38 38 ALA HA H 5.162 0.020 . 350 38 38 ALA HB H 1.269 0.020 . 351 38 38 ALA CA C 52.134 0.300 . 352 38 38 ALA CB C 19.193 0.300 . 353 38 38 ALA N N 123.735 0.300 . 354 39 39 GLN H H 8.746 0.020 . 355 39 39 GLN HA H 4.313 0.020 . 356 39 39 GLN HB2 H 2.217 0.020 . 357 39 39 GLN HB3 H 2.111 0.020 . 358 39 39 GLN HG2 H 1.804 0.020 . 359 39 39 GLN HG3 H 1.584 0.020 . 360 39 39 GLN HE21 H 7.272 0.020 . 361 39 39 GLN HE22 H 6.713 0.020 . 362 39 39 GLN CA C 54.749 0.300 . 363 39 39 GLN CB C 33.817 0.300 . 364 39 39 GLN CG C 33.684 0.300 . 365 39 39 GLN N N 116.531 0.300 . 366 39 39 GLN NE2 N 110.797 0.300 . 367 40 40 CYS H H 8.536 0.020 . 368 40 40 CYS HA H 5.549 0.020 . 369 40 40 CYS HB2 H 3.271 0.020 . 370 40 40 CYS HB3 H 2.691 0.020 . 371 40 40 CYS CA C 54.413 0.300 . 372 40 40 CYS CB C 40.902 0.300 . 373 40 40 CYS N N 122.074 0.300 . 374 41 41 THR H H 9.779 0.020 . 375 41 41 THR HA H 4.641 0.020 . 376 41 41 THR HB H 4.254 0.020 . 377 41 41 THR HG2 H 1.016 0.020 . 378 41 41 THR CA C 60.550 0.300 . 379 41 41 THR CB C 71.033 0.300 . 380 41 41 THR CG2 C 21.495 0.300 . 381 41 41 THR N N 117.753 0.300 . 382 42 42 GLY H H 8.247 0.020 . 383 42 42 GLY HA2 H 4.401 0.020 . 384 42 42 GLY HA3 H 3.715 0.020 . 385 42 42 GLY CA C 44.015 0.300 . 386 42 42 GLY N N 105.809 0.300 . 387 43 43 PHE H H 8.707 0.020 . 388 43 43 PHE HA H 4.298 0.020 . 389 43 43 PHE HB2 H 3.090 0.020 . 390 43 43 PHE HB3 H 2.837 0.020 . 391 43 43 PHE HD1 H 7.176 0.020 . 392 43 43 PHE HD2 H 7.176 0.020 . 393 43 43 PHE HE1 H 7.276 0.020 . 394 43 43 PHE HE2 H 7.276 0.020 . 395 43 43 PHE HZ H 7.221 0.020 . 396 43 43 PHE CA C 60.196 0.300 . 397 43 43 PHE CB C 38.650 0.300 . 398 43 43 PHE CD1 C 131.577 0.300 . 399 43 43 PHE CE1 C 131.537 0.300 . 400 43 43 PHE CZ C 129.967 0.300 . 401 43 43 PHE N N 123.293 0.300 . 402 44 44 LEU H H 8.645 0.020 . 403 44 44 LEU HA H 3.848 0.020 . 404 44 44 LEU HB2 H 1.518 0.020 . 405 44 44 LEU HB3 H 1.387 0.020 . 406 44 44 LEU HG H 1.245 0.020 . 407 44 44 LEU HD1 H 0.619 0.020 . 408 44 44 LEU HD2 H 0.508 0.020 . 409 44 44 LEU CB C 40.386 0.300 . 410 44 44 LEU CG C 27.472 0.300 . 411 44 44 LEU CD1 C 25.609 0.300 . 412 44 44 LEU CD2 C 22.119 0.300 . 413 44 44 LEU N N 120.771 0.300 . 414 45 45 GLY H H 7.831 0.020 . 415 45 45 GLY HA2 H 3.563 0.020 . 416 45 45 GLY HA3 H 3.162 0.020 . 417 45 45 GLY CA C 47.311 0.300 . 418 45 45 GLY N N 107.545 0.300 . 419 46 46 THR H H 6.823 0.020 . 420 46 46 THR HA H 3.901 0.020 . 421 46 46 THR HB H 4.269 0.020 . 422 46 46 THR HG2 H 1.011 0.020 . 423 46 46 THR CA C 62.180 0.300 . 424 46 46 THR CB C 70.021 0.300 . 425 46 46 THR CG2 C 21.959 0.300 . 426 46 46 THR N N 104.485 0.300 . 427 47 47 THR H H 8.763 0.020 . 428 47 47 THR HA H 4.371 0.020 . 429 47 47 THR HB H 3.771 0.020 . 430 47 47 THR HG2 H 0.983 0.020 . 431 47 47 THR CA C 62.843 0.300 . 432 47 47 THR CB C 70.176 0.300 . 433 47 47 THR CG2 C 21.391 0.300 . 434 47 47 THR N N 123.300 0.300 . 435 48 48 CYS H H 9.276 0.020 . 436 48 48 CYS HA H 4.973 0.020 . 437 48 48 CYS HB2 H 2.998 0.020 . 438 48 48 CYS HB3 H 2.921 0.020 . 439 48 48 CYS CA C 55.984 0.300 . 440 48 48 CYS CB C 36.282 0.300 . 441 48 48 CYS N N 128.024 0.300 . 442 49 49 THR H H 9.194 0.020 . 443 49 49 THR HA H 4.364 0.020 . 444 49 49 THR HB H 3.878 0.020 . 445 49 49 THR HG2 H 1.061 0.020 . 446 49 49 THR CA C 61.871 0.300 . 447 49 49 THR CB C 69.789 0.300 . 448 49 49 THR CG2 C 21.671 0.300 . 449 49 49 THR N N 131.810 0.300 . 450 50 50 CYS H H 8.879 0.020 . 451 50 50 CYS HA H 5.035 0.020 . 452 50 50 CYS HB2 H 2.884 0.020 . 453 50 50 CYS HB3 H 3.157 0.020 . 454 50 50 CYS CA C 51.880 0.300 . 455 50 50 CYS CB C 34.934 0.300 . 456 50 50 CYS N N 123.835 0.300 . 457 51 51 ILE H H 8.098 0.020 . 458 51 51 ILE HA H 4.143 0.020 . 459 51 51 ILE HB H 1.066 0.020 . 460 51 51 ILE HG12 H 1.220 0.020 . 461 51 51 ILE HG13 H 1.015 0.020 . 462 51 51 ILE HG2 H 1.011 0.020 . 463 51 51 ILE HD1 H 0.531 0.020 . 464 51 51 ILE CA C 59.619 0.300 . 465 51 51 ILE CB C 39.380 0.300 . 466 51 51 ILE CG1 C 26.813 0.300 . 467 51 51 ILE CG2 C 16.136 0.300 . 468 51 51 ILE CD1 C 11.167 0.300 . 469 51 51 ILE N N 123.986 0.300 . 470 52 52 ASN H H 8.323 0.020 . 471 52 52 ASN HA H 4.716 0.020 . 472 52 52 ASN HB2 H 2.668 0.020 . 473 52 52 ASN HB3 H 2.525 0.020 . 474 52 52 ASN HD21 H 7.435 0.020 . 475 52 52 ASN HD22 H 6.760 0.020 . 476 52 52 ASN CA C 52.891 0.300 . 477 52 52 ASN CB C 37.913 0.300 . 478 52 52 ASN N N 126.122 0.300 . 479 52 52 ASN ND2 N 111.646 0.300 . 480 53 53 PRO HA H 4.307 0.020 . 481 53 53 PRO HB2 H 2.396 0.020 . 482 53 53 PRO HB3 H 1.983 0.020 . 483 53 53 PRO HG2 H 1.915 0.020 . 484 53 53 PRO HG3 H 1.792 0.020 . 485 53 53 PRO HD2 H 3.578 0.020 . 486 53 53 PRO HD3 H 3.503 0.020 . 487 53 53 PRO CA C 63.033 0.300 . 488 53 53 PRO CB C 35.860 0.300 . 489 53 53 PRO CG C 25.454 0.300 . 490 53 53 PRO CD C 51.623 0.300 . 491 54 54 CYS H H 8.865 0.020 . 492 54 54 CYS HA H 5.736 0.020 . 493 54 54 CYS HB2 H 3.068 0.020 . 494 54 54 CYS HB3 H 2.617 0.020 . 495 54 54 CYS CA C 54.150 0.300 . 496 54 54 CYS CB C 46.154 0.300 . 497 54 54 CYS N N 123.090 0.300 . 498 55 55 PRO HA H 4.286 0.020 . 499 55 55 PRO HB2 H 2.151 0.020 . 500 55 55 PRO HB3 H 1.879 0.020 . 501 55 55 PRO HG2 H 1.875 0.020 . 502 55 55 PRO HG3 H 1.772 0.020 . 503 55 55 PRO HD2 H 4.219 0.020 . 504 55 55 PRO HD3 H 3.014 0.020 . 505 55 55 PRO CA C 62.258 0.300 . 506 55 55 PRO CB C 32.450 0.300 . 507 55 55 PRO CG C 27.369 0.300 . 508 55 55 PRO CD C 50.457 0.300 . 509 56 56 ARG H H 7.902 0.020 . 510 56 56 ARG HA H 4.485 0.020 . 511 56 56 ARG HB2 H 1.801 0.020 . 512 56 56 ARG HB3 H 1.662 0.020 . 513 56 56 ARG HG2 H 1.680 0.020 . 514 56 56 ARG HG3 H 1.566 0.020 . 515 56 56 ARG HD2 H 3.105 0.020 . 516 56 56 ARG HD3 H 3.105 0.020 . 517 56 56 ARG HE H 7.149 0.020 . 518 56 56 ARG CA C 56.121 0.300 . 519 56 56 ARG CB C 30.539 0.300 . 520 56 56 ARG CG C 27.355 0.300 . 521 56 56 ARG CD C 42.891 0.300 . 522 56 56 ARG N N 117.289 0.300 . 523 56 56 ARG NE N 84.459 0.300 . 524 57 57 CYS H H 7.780 0.020 . 525 57 57 CYS HA H 4.397 0.020 . 526 57 57 CYS HB2 H 3.051 0.020 . 527 57 57 CYS HB3 H 3.156 0.020 . 528 57 57 CYS CA C 56.590 0.300 . 529 57 57 CYS CB C 47.191 0.300 . 530 57 57 CYS N N 124.031 0.300 . stop_ save_ save_15N _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-1H TOCSY' '2D DQF-COSY' '2D 1H-1H NOESY' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $sample_Copsin stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Copsin _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 PCA CA C 59.693 0.300 . 2 1 1 PCA CB C 28.065 0.300 . 3 1 1 PCA CG C 32.002 0.300 . 4 1 1 PCA H H 7.887 0.020 . 5 1 1 PCA HA H 4.282 0.020 . 6 1 1 PCA HB2 H 1.997 0.020 . 7 1 1 PCA HB3 H 2.471 0.020 . 8 1 1 PCA N N 125.290 0.300 . 9 1 1 PCA HG2 H 2.320 0.020 . 10 1 1 PCA HG3 H 2.320 0.020 . 11 2 2 ASN H H 8.648 0.020 . 12 2 2 ASN HA H 4.732 0.020 . 13 2 2 ASN HB2 H 2.776 0.020 . 14 2 2 ASN HB3 H 2.623 0.020 . 15 2 2 ASN HD21 H 7.552 0.020 . 16 2 2 ASN HD22 H 6.870 0.020 . 17 2 2 ASN CA C 52.630 0.300 . 18 2 2 ASN CB C 38.266 0.300 . 19 2 2 ASN N N 120.329 0.300 . 20 2 2 ASN ND2 N 112.943 0.300 . 21 3 3 CYS H H 7.950 0.020 . 22 3 3 CYS HA H 4.820 0.020 . 23 3 3 CYS HB2 H 3.004 0.020 . 24 3 3 CYS HB3 H 3.048 0.020 . 25 3 3 CYS CA C 52.700 0.300 . 26 3 3 CYS CB C 46.651 0.300 . 27 3 3 CYS N N 117.506 0.300 . 28 4 4 PRO HA H 4.505 0.020 . 29 4 4 PRO HB2 H 2.258 0.020 . 30 4 4 PRO HB3 H 1.733 0.020 . 31 4 4 PRO HG2 H 2.099 0.020 . 32 4 4 PRO HG3 H 2.031 0.020 . 33 4 4 PRO HD2 H 3.992 0.020 . 34 4 4 PRO HD3 H 3.605 0.020 . 35 4 4 PRO CA C 63.730 0.300 . 36 4 4 PRO CB C 33.299 0.300 . 37 4 4 PRO CG C 27.361 0.300 . 38 4 4 PRO CD C 51.069 0.300 . 39 5 5 THR H H 8.532 0.020 . 40 5 5 THR HA H 4.814 0.020 . 41 5 5 THR HB H 3.909 0.020 . 42 5 5 THR HG2 H 1.099 0.020 . 43 5 5 THR CA C 61.618 0.300 . 44 5 5 THR CB C 70.257 0.300 . 45 5 5 THR CG2 C 21.027 0.300 . 46 5 5 THR N N 118.203 0.300 . 47 6 6 ARG H H 7.662 0.020 . 48 6 6 ARG HA H 4.528 0.020 . 49 6 6 ARG HB2 H 1.113 0.020 . 50 6 6 ARG HB3 H 0.434 0.020 . 51 6 6 ARG HG2 H 1.358 0.020 . 52 6 6 ARG HG3 H 1.255 0.020 . 53 6 6 ARG HD2 H 3.086 0.020 . 54 6 6 ARG HD3 H 3.036 0.020 . 55 6 6 ARG HE H 7.281 0.020 . 56 6 6 ARG CA C 54.931 0.300 . 57 6 6 ARG CB C 32.752 0.300 . 58 6 6 ARG CG C 28.575 0.300 . 59 6 6 ARG CD C 43.309 0.300 . 60 6 6 ARG N N 123.146 0.300 . 61 6 6 ARG NE N 85.585 0.300 . 62 7 7 ARG H H 8.452 0.020 . 63 7 7 ARG HA H 4.666 0.020 . 64 7 7 ARG HB2 H 1.760 0.020 . 65 7 7 ARG HB3 H 1.574 0.020 . 66 7 7 ARG HG2 H 1.487 0.020 . 67 7 7 ARG HG3 H 1.405 0.020 . 68 7 7 ARG HD2 H 3.103 0.020 . 69 7 7 ARG HD3 H 3.065 0.020 . 70 7 7 ARG HE H 7.707 0.020 . 71 7 7 ARG CA C 54.415 0.300 . 72 7 7 ARG CB C 32.673 0.300 . 73 7 7 ARG CG C 26.698 0.300 . 74 7 7 ARG CD C 42.612 0.300 . 75 7 7 ARG N N 121.477 0.300 . 76 7 7 ARG NE N 84.680 0.300 . 77 8 8 GLY H H 9.382 0.020 . 78 8 8 GLY HA3 H 3.935 0.020 . 79 8 8 GLY CA C 46.653 0.300 . 80 8 8 GLY N N 110.945 0.300 . 81 9 9 LEU H H 8.216 0.020 . 82 9 9 LEU HA H 3.890 0.020 . 83 9 9 LEU HB2 H 1.546 0.020 . 84 9 9 LEU HB3 H 0.959 0.020 . 85 9 9 LEU HG H 1.117 0.020 . 86 9 9 LEU HD1 H 0.529 0.020 . 87 9 9 LEU HD2 H 0.444 0.020 . 88 9 9 LEU CA C 57.754 0.300 . 89 9 9 LEU CB C 42.770 0.300 . 90 9 9 LEU CG C 26.773 0.300 . 91 9 9 LEU CD1 C 22.657 0.300 . 92 9 9 LEU CD2 C 27.242 0.300 . 93 9 9 LEU N N 119.167 0.300 . 94 10 10 CYS H H 9.282 0.020 . 95 10 10 CYS HA H 3.890 0.020 . 96 10 10 CYS HB2 H 3.179 0.020 . 97 10 10 CYS HB3 H 2.795 0.020 . 98 10 10 CYS CA C 61.378 0.300 . 99 10 10 CYS CB C 42.589 0.300 . 100 10 10 CYS N N 115.050 0.300 . 101 11 11 VAL H H 7.311 0.020 . 102 11 11 VAL HA H 3.771 0.020 . 103 11 11 VAL HB H 2.092 0.020 . 104 11 11 VAL HG1 H 0.827 0.020 . 105 11 11 VAL HG2 H 0.912 0.020 . 106 11 11 VAL CA C 64.508 0.300 . 107 11 11 VAL CB C 32.598 0.300 . 108 11 11 VAL CG1 C 21.029 0.300 . 109 11 11 VAL CG2 C 21.916 0.300 . 110 11 11 VAL N N 117.747 0.300 . 111 12 12 THR H H 8.199 0.020 . 112 12 12 THR HA H 4.044 0.020 . 113 12 12 THR HB H 4.118 0.020 . 114 12 12 THR HG2 H 1.153 0.020 . 115 12 12 THR CA C 63.575 0.300 . 116 12 12 THR CB C 69.400 0.300 . 117 12 12 THR CG2 C 21.751 0.300 . 118 12 12 THR N N 109.743 0.300 . 119 13 13 SER H H 7.512 0.020 . 120 13 13 SER HA H 4.607 0.020 . 121 13 13 SER HB2 H 3.664 0.020 . 122 13 13 SER HB3 H 3.596 0.020 . 123 13 13 SER CA C 59.460 0.300 . 124 13 13 SER CB C 64.586 0.300 . 125 13 13 SER N N 114.383 0.300 . 126 14 14 GLY H H 8.378 0.020 . 127 14 14 GLY HA2 H 4.466 0.020 . 128 14 14 GLY HA3 H 3.893 0.020 . 129 14 14 GLY CA C 44.324 0.300 . 130 14 14 GLY N N 109.099 0.300 . 131 15 15 LEU H H 8.469 0.020 . 132 15 15 LEU HA H 3.917 0.020 . 133 15 15 LEU HB2 H 1.693 0.020 . 134 15 15 LEU HB3 H 1.438 0.020 . 135 15 15 LEU HG H 1.302 0.020 . 136 15 15 LEU HD1 H 0.855 0.020 . 137 15 15 LEU HD2 H 0.766 0.020 . 138 15 15 LEU CA C 57.986 0.300 . 139 15 15 LEU CB C 41.526 0.300 . 140 15 15 LEU CG C 27.317 0.300 . 141 15 15 LEU CD1 C 25.765 0.300 . 142 15 15 LEU CD2 C 22.851 0.300 . 143 15 15 LEU N N 120.705 0.300 . 144 16 16 THR H H 8.465 0.020 . 145 16 16 THR HA H 3.602 0.020 . 146 16 16 THR HB H 4.013 0.020 . 147 16 16 THR HG2 H 1.065 0.020 . 148 16 16 THR CA C 67.196 0.300 . 149 16 16 THR CB C 68.003 0.300 . 150 16 16 THR CG2 C 21.841 0.300 . 151 16 16 THR N N 115.837 0.300 . 152 17 17 ALA H H 7.607 0.020 . 153 17 17 ALA HA H 4.014 0.020 . 154 17 17 ALA HB H 1.322 0.020 . 155 17 17 ALA CA C 54.841 0.300 . 156 17 17 ALA CB C 18.931 0.300 . 157 17 17 ALA N N 122.585 0.300 . 158 18 18 CYS H H 7.640 0.020 . 159 18 18 CYS HA H 4.253 0.020 . 160 18 18 CYS HB2 H 2.863 0.020 . 161 18 18 CYS HB3 H 2.660 0.020 . 162 18 18 CYS CA C 58.453 0.300 . 163 18 18 CYS CB C 37.646 0.300 . 164 18 18 CYS N N 118.171 0.300 . 165 19 19 ARG H H 9.071 0.020 . 166 19 19 ARG HA H 3.475 0.020 . 167 19 19 ARG HB2 H 1.763 0.020 . 168 19 19 ARG HB3 H 1.608 0.020 . 169 19 19 ARG HG2 H 1.358 0.020 . 170 19 19 ARG HG3 H 1.358 0.020 . 171 19 19 ARG HD2 H 3.130 0.020 . 172 19 19 ARG HD3 H 3.089 0.020 . 173 19 19 ARG HE H 6.966 0.020 . 174 19 19 ARG CA C 60.552 0.300 . 175 19 19 ARG CB C 29.801 0.300 . 176 19 19 ARG CG C 28.713 0.300 . 177 19 19 ARG CD C 43.699 0.300 . 178 19 19 ARG N N 120.403 0.300 . 179 19 19 ARG NE N 83.508 0.300 . 180 20 20 ASN H H 8.408 0.020 . 181 20 20 ASN HA H 4.221 0.020 . 182 20 20 ASN HB2 H 2.703 0.020 . 183 20 20 ASN HB3 H 2.703 0.020 . 184 20 20 ASN HD21 H 7.546 0.020 . 185 20 20 ASN HD22 H 6.802 0.020 . 186 20 20 ASN CA C 55.611 0.300 . 187 20 20 ASN CB C 37.255 0.300 . 188 20 20 ASN N N 117.376 0.300 . 189 20 20 ASN ND2 N 111.411 0.300 . 190 21 21 HIS H H 7.827 0.020 . 191 21 21 HIS HA H 4.174 0.020 . 192 21 21 HIS HB2 H 3.030 0.020 . 193 21 21 HIS HB3 H 2.864 0.020 . 194 21 21 HIS HD2 H 6.572 0.020 . 195 21 21 HIS HE1 H 7.485 0.020 . 196 21 21 HIS CA C 59.154 0.300 . 197 21 21 HIS CB C 31.588 0.300 . 198 21 21 HIS CD2 C 118.691 0.300 . 199 21 21 HIS CE1 C 137.934 0.300 . 200 22 22 CYS H H 8.497 0.020 . 201 22 22 CYS HA H 3.159 0.020 . 202 22 22 CYS HB2 H 2.493 0.020 . 203 22 22 CYS HB3 H 2.355 0.020 . 204 22 22 CYS CA C 58.221 0.300 . 205 22 22 CYS CB C 37.178 0.300 . 206 22 22 CYS N N 117.478 0.300 . 207 23 23 ARG H H 7.985 0.020 . 208 23 23 ARG HA H 4.667 0.020 . 209 23 23 ARG HB2 H 1.949 0.020 . 210 23 23 ARG HB3 H 1.588 0.020 . 211 23 23 ARG HG2 H 1.487 0.020 . 212 23 23 ARG HG3 H 1.383 0.020 . 213 23 23 ARG HD2 H 3.004 0.020 . 214 23 23 ARG HD3 H 2.946 0.020 . 215 23 23 ARG HE H 6.673 0.020 . 216 23 23 ARG CA C 57.028 0.300 . 217 23 23 ARG CB C 30.655 0.300 . 218 23 23 ARG CG C 27.939 0.300 . 219 23 23 ARG CD C 43.732 0.300 . 220 23 23 ARG N N 116.564 0.300 . 221 23 23 ARG NE N 83.674 0.300 . 222 24 24 SER H H 7.427 0.020 . 223 24 24 SER HA H 4.552 0.020 . 224 24 24 SER HB2 H 3.975 0.020 . 225 24 24 SER HB3 H 3.975 0.020 . 226 24 24 SER CA C 57.592 0.300 . 227 24 24 SER CB C 65.284 0.300 . 228 24 24 SER N N 116.676 0.300 . 229 25 25 CYS H H 8.990 0.020 . 230 25 25 CYS HA H 4.636 0.020 . 231 25 25 CYS HB2 H 2.949 0.020 . 232 25 25 CYS HB3 H 2.809 0.020 . 233 25 25 CYS CA C 56.614 0.300 . 234 25 25 CYS CB C 39.273 0.300 . 235 25 25 CYS N N 121.910 0.300 . 236 26 26 HIS H H 9.256 0.020 . 237 26 26 HIS HA H 4.952 0.020 . 238 26 26 HIS HB2 H 3.068 0.020 . 239 26 26 HIS HB3 H 2.579 0.020 . 240 26 26 HIS HD2 H 6.863 0.020 . 241 26 26 HIS HE1 H 8.304 0.020 . 242 26 26 HIS HE2 H 12.811 0.020 . 243 26 26 HIS CA C 54.722 0.300 . 244 26 26 HIS CB C 32.100 0.300 . 245 26 26 HIS CD2 C 119.631 0.300 . 246 26 26 HIS CE1 C 134.996 0.300 . 247 26 26 HIS N N 126.538 0.300 . 248 26 26 HIS NE2 N 178.216 0.300 . 249 27 27 ARG H H 8.313 0.020 . 250 27 27 ARG HA H 4.022 0.020 . 251 27 27 ARG HB2 H 1.874 0.020 . 252 27 27 ARG HB3 H 1.455 0.020 . 253 27 27 ARG HG2 H 1.619 0.020 . 254 27 27 ARG HG3 H 1.468 0.020 . 255 27 27 ARG HD2 H 3.034 0.020 . 256 27 27 ARG HD3 H 3.034 0.020 . 257 27 27 ARG HE H 7.062 0.020 . 258 27 27 ARG CA C 57.477 0.300 . 259 27 27 ARG CB C 29.880 0.300 . 260 27 27 ARG CG C 26.774 0.300 . 261 27 27 ARG CD C 42.692 0.300 . 262 27 27 ARG N N 121.950 0.300 . 263 27 27 ARG NE N 84.548 0.300 . 264 28 28 GLY H H 8.491 0.020 . 265 28 28 GLY HA2 H 4.674 0.020 . 266 28 28 GLY HA3 H 3.631 0.020 . 267 28 28 GLY CA C 43.972 0.300 . 268 28 28 GLY N N 119.179 0.300 . 269 29 29 ASP H H 8.632 0.020 . 270 29 29 ASP HA H 4.253 0.020 . 271 29 29 ASP HB2 H 2.660 0.020 . 272 29 29 ASP HB3 H 2.569 0.020 . 273 29 29 ASP CA C 57.446 0.300 . 274 29 29 ASP CB C 40.438 0.300 . 275 29 29 ASP N N 121.172 0.300 . 276 30 30 VAL H H 8.032 0.020 . 277 30 30 VAL HA H 4.223 0.020 . 278 30 30 VAL HB H 2.085 0.020 . 279 30 30 VAL HG1 H 0.700 0.020 . 280 30 30 VAL HG2 H 0.773 0.020 . 281 30 30 VAL CA C 61.407 0.300 . 282 30 30 VAL CB C 32.905 0.300 . 283 30 30 VAL CG1 C 19.476 0.300 . 284 30 30 VAL CG2 C 21.104 0.300 . 285 30 30 VAL N N 112.634 0.300 . 286 31 31 GLY H H 7.516 0.020 . 287 31 31 GLY HA2 H 4.049 0.020 . 288 31 31 GLY HA3 H 3.652 0.020 . 289 31 31 GLY CA C 44.366 0.300 . 290 31 31 GLY N N 109.426 0.300 . 291 32 32 CYS H H 8.553 0.020 . 292 32 32 CYS HA H 4.946 0.020 . 293 32 32 CYS HB2 H 2.850 0.020 . 294 32 32 CYS HB3 H 2.850 0.020 . 295 32 32 CYS CA C 54.181 0.300 . 296 32 32 CYS CB C 41.296 0.300 . 297 32 32 CYS N N 121.627 0.300 . 298 33 33 VAL H H 9.023 0.020 . 299 33 33 VAL HA H 4.795 0.020 . 300 33 33 VAL HB H 1.602 0.020 . 301 33 33 VAL HG1 H 0.321 0.020 . 302 33 33 VAL HG2 H 0.554 0.020 . 303 33 33 VAL CA C 59.311 0.300 . 304 33 33 VAL CB C 36.480 0.300 . 305 33 33 VAL CG1 C 17.690 0.300 . 306 33 33 VAL CG2 C 22.504 0.300 . 307 33 33 VAL N N 119.338 0.300 . 308 34 34 ARG H H 8.344 0.020 . 309 34 34 ARG HA H 4.699 0.020 . 310 34 34 ARG HB2 H 1.474 0.020 . 311 34 34 ARG HB3 H 1.474 0.020 . 312 34 34 ARG HG2 H 1.426 0.020 . 313 34 34 ARG HG3 H 1.261 0.020 . 314 34 34 ARG HD2 H 3.046 0.020 . 315 34 34 ARG HD3 H 3.046 0.020 . 316 34 34 ARG HE H 7.186 0.020 . 317 34 34 ARG CA C 55.192 0.300 . 318 34 34 ARG CB C 33.138 0.300 . 319 34 34 ARG CG C 27.205 0.300 . 320 34 34 ARG CD C 43.821 0.300 . 321 34 34 ARG N N 120.306 0.300 . 322 34 34 ARG NE N 84.450 0.300 . 323 35 35 CYS H H 8.549 0.020 . 324 35 35 CYS HA H 6.051 0.020 . 325 35 35 CYS HB2 H 3.490 0.020 . 326 35 35 CYS HB3 H 2.605 0.020 . 327 35 35 CYS CA C 55.277 0.300 . 328 35 35 CYS CB C 44.553 0.300 . 329 35 35 CYS N N 117.995 0.300 . 330 36 36 SER H H 7.675 0.020 . 331 36 36 SER HA H 4.326 0.020 . 332 36 36 SER HB2 H 3.723 0.020 . 333 36 36 SER HB3 H 3.684 0.020 . 334 36 36 SER CA C 60.945 0.300 . 335 36 36 SER CB C 64.743 0.300 . 336 36 36 SER N N 113.929 0.300 . 337 37 37 ASN H H 7.750 0.020 . 338 37 37 ASN HA H 4.408 0.020 . 339 37 37 ASN HB2 H 2.715 0.020 . 340 37 37 ASN HB3 H 2.494 0.020 . 341 37 37 ASN HD21 H 7.730 0.020 . 342 37 37 ASN HD22 H 7.119 0.020 . 343 37 37 ASN CA C 52.086 0.300 . 344 37 37 ASN CB C 41.374 0.300 . 345 37 37 ASN N N 116.994 0.300 . 346 37 37 ASN ND2 N 113.186 0.300 . 347 38 38 ALA H H 9.320 0.020 . 348 38 38 ALA HA H 5.162 0.020 . 349 38 38 ALA HB H 1.236 0.020 . 350 38 38 ALA CA C 52.134 0.300 . 351 38 38 ALA CB C 19.193 0.300 . 352 38 38 ALA N N 123.739 0.300 . 353 39 39 GLN H H 8.743 0.020 . 354 39 39 GLN HA H 4.313 0.020 . 355 39 39 GLN HB2 H 2.217 0.020 . 356 39 39 GLN HB3 H 2.111 0.020 . 357 39 39 GLN HG2 H 1.804 0.020 . 358 39 39 GLN HG3 H 1.584 0.020 . 359 39 39 GLN HE21 H 7.272 0.020 . 360 39 39 GLN HE22 H 6.718 0.020 . 361 39 39 GLN CA C 54.749 0.300 . 362 39 39 GLN CB C 33.817 0.300 . 363 39 39 GLN CG C 33.684 0.300 . 364 39 39 GLN N N 116.453 0.300 . 365 39 39 GLN NE2 N 110.729 0.300 . 366 40 40 CYS H H 8.535 0.020 . 367 40 40 CYS HA H 5.549 0.020 . 368 40 40 CYS HB2 H 3.271 0.020 . 369 40 40 CYS HB3 H 2.699 0.020 . 370 40 40 CYS CA C 54.413 0.300 . 371 40 40 CYS CB C 40.902 0.300 . 372 40 40 CYS N N 122.022 0.300 . 373 41 41 THR H H 9.776 0.020 . 374 41 41 THR HA H 4.641 0.020 . 375 41 41 THR HB H 4.262 0.020 . 376 41 41 THR HG2 H 1.016 0.020 . 377 41 41 THR CA C 60.550 0.300 . 378 41 41 THR CB C 71.033 0.300 . 379 41 41 THR CG2 C 21.495 0.300 . 380 41 41 THR N N 117.675 0.300 . 381 42 42 GLY H H 8.247 0.020 . 382 42 42 GLY HA2 H 4.413 0.020 . 383 42 42 GLY HA3 H 3.715 0.020 . 384 42 42 GLY CA C 44.015 0.300 . 385 42 42 GLY N N 105.754 0.300 . 386 43 43 PHE H H 8.707 0.020 . 387 43 43 PHE HA H 4.298 0.020 . 388 43 43 PHE HB2 H 3.095 0.020 . 389 43 43 PHE HB3 H 2.837 0.020 . 390 43 43 PHE HD1 H 7.176 0.020 . 391 43 43 PHE HD2 H 7.176 0.020 . 392 43 43 PHE HE1 H 7.276 0.020 . 393 43 43 PHE HE2 H 7.276 0.020 . 394 43 43 PHE HZ H 7.221 0.020 . 395 43 43 PHE CA C 60.196 0.300 . 396 43 43 PHE CB C 38.650 0.300 . 397 43 43 PHE CD1 C 131.577 0.300 . 398 43 43 PHE CE1 C 131.537 0.300 . 399 43 43 PHE CZ C 129.967 0.300 . 400 43 43 PHE N N 123.286 0.300 . 401 44 44 LEU H H 8.734 0.020 . 402 44 44 LEU HA H 3.848 0.020 . 403 44 44 LEU HB2 H 1.518 0.020 . 404 44 44 LEU HB3 H 1.387 0.020 . 405 44 44 LEU HG H 1.245 0.020 . 406 44 44 LEU HD1 H 0.619 0.020 . 407 44 44 LEU HD2 H 0.508 0.020 . 408 44 44 LEU CB C 40.386 0.300 . 409 44 44 LEU CG C 27.472 0.300 . 410 44 44 LEU CD1 C 25.609 0.300 . 411 44 44 LEU CD2 C 22.119 0.300 . 412 44 44 LEU N N 120.771 0.300 . 413 45 45 GLY H H 7.831 0.020 . 414 45 45 GLY HA2 H 3.563 0.020 . 415 45 45 GLY HA3 H 3.162 0.020 . 416 45 45 GLY CA C 47.311 0.300 . 417 45 45 GLY N N 107.545 0.300 . 418 46 46 THR H H 6.824 0.020 . 419 46 46 THR HA H 3.901 0.020 . 420 46 46 THR HB H 4.269 0.020 . 421 46 46 THR HG2 H 1.011 0.020 . 422 46 46 THR CA C 62.180 0.300 . 423 46 46 THR CB C 70.021 0.300 . 424 46 46 THR CG2 C 21.959 0.300 . 425 46 46 THR N N 104.404 0.300 . 426 47 47 THR H H 8.744 0.020 . 427 47 47 THR HA H 4.371 0.020 . 428 47 47 THR HB H 3.766 0.020 . 429 47 47 THR HG2 H 0.983 0.020 . 430 47 47 THR CA C 62.843 0.300 . 431 47 47 THR CB C 70.176 0.300 . 432 47 47 THR CG2 C 21.391 0.300 . 433 47 47 THR N N 123.250 0.300 . 434 48 48 CYS H H 9.252 0.020 . 435 48 48 CYS HA H 4.973 0.020 . 436 48 48 CYS HB2 H 2.998 0.020 . 437 48 48 CYS HB3 H 2.921 0.020 . 438 48 48 CYS CA C 55.984 0.300 . 439 48 48 CYS CB C 36.282 0.300 . 440 48 48 CYS N N 127.947 0.300 . 441 49 49 THR H H 9.171 0.020 . 442 49 49 THR HA H 4.364 0.020 . 443 49 49 THR HB H 3.878 0.020 . 444 49 49 THR HG2 H 1.060 0.020 . 445 49 49 THR CA C 61.871 0.300 . 446 49 49 THR CB C 69.789 0.300 . 447 49 49 THR CG2 C 21.671 0.300 . 448 49 49 THR N N 131.752 0.300 . 449 50 50 CYS H H 8.856 0.020 . 450 50 50 CYS HA H 5.035 0.020 . 451 50 50 CYS HB2 H 2.890 0.020 . 452 50 50 CYS HB3 H 3.148 0.020 . 453 50 50 CYS CA C 51.880 0.300 . 454 50 50 CYS CB C 34.934 0.300 . 455 50 50 CYS N N 123.764 0.300 . 456 51 51 ILE H H 8.091 0.020 . 457 51 51 ILE HA H 4.143 0.020 . 458 51 51 ILE HB H 1.066 0.020 . 459 51 51 ILE HG12 H 1.225 0.020 . 460 51 51 ILE HG13 H 1.015 0.020 . 461 51 51 ILE HG2 H 1.011 0.020 . 462 51 51 ILE HD1 H 0.531 0.020 . 463 51 51 ILE CA C 59.619 0.300 . 464 51 51 ILE CB C 39.380 0.300 . 465 51 51 ILE CG1 C 26.813 0.300 . 466 51 51 ILE CG2 C 16.136 0.300 . 467 51 51 ILE CD1 C 11.167 0.300 . 468 51 51 ILE N N 123.915 0.300 . 469 52 52 ASN H H 8.326 0.020 . 470 52 52 ASN HA H 4.737 0.020 . 471 52 52 ASN HB2 H 2.657 0.020 . 472 52 52 ASN HB3 H 2.525 0.020 . 473 52 52 ASN HD21 H 7.435 0.020 . 474 52 52 ASN HD22 H 6.760 0.020 . 475 52 52 ASN CA C 52.891 0.300 . 476 52 52 ASN CB C 37.913 0.300 . 477 52 52 ASN N N 126.041 0.300 . 478 52 52 ASN ND2 N 111.646 0.300 . 479 53 53 PRO HA H 4.307 0.020 . 480 53 53 PRO HB2 H 2.396 0.020 . 481 53 53 PRO HB3 H 1.983 0.020 . 482 53 53 PRO HG2 H 1.915 0.020 . 483 53 53 PRO HG3 H 1.792 0.020 . 484 53 53 PRO HD2 H 3.578 0.020 . 485 53 53 PRO HD3 H 3.503 0.020 . 486 53 53 PRO CA C 63.033 0.300 . 487 53 53 PRO CB C 35.860 0.300 . 488 53 53 PRO CG C 25.454 0.300 . 489 53 53 PRO CD C 51.623 0.300 . 490 54 54 CYS H H 8.864 0.020 . 491 54 54 CYS HA H 5.736 0.020 . 492 54 54 CYS HB2 H 3.068 0.020 . 493 54 54 CYS HB3 H 2.617 0.020 . 494 54 54 CYS CA C 54.150 0.300 . 495 54 54 CYS CB C 46.154 0.300 . 496 54 54 CYS N N 123.023 0.300 . 497 55 55 PRO HA H 4.286 0.020 . 498 55 55 PRO HB2 H 2.151 0.020 . 499 55 55 PRO HB3 H 1.879 0.020 . 500 55 55 PRO HG2 H 1.875 0.020 . 501 55 55 PRO HG3 H 1.772 0.020 . 502 55 55 PRO HD2 H 4.219 0.020 . 503 55 55 PRO HD3 H 3.014 0.020 . 504 55 55 PRO CA C 62.258 0.300 . 505 55 55 PRO CB C 32.450 0.300 . 506 55 55 PRO CG C 27.369 0.300 . 507 55 55 PRO CD C 50.457 0.300 . 508 56 56 ARG H H 7.888 0.020 . 509 56 56 ARG HA H 4.485 0.020 . 510 56 56 ARG HB2 H 1.801 0.020 . 511 56 56 ARG HB3 H 1.662 0.020 . 512 56 56 ARG HG2 H 1.680 0.020 . 513 56 56 ARG HG3 H 1.576 0.020 . 514 56 56 ARG HD2 H 3.100 0.020 . 515 56 56 ARG HD3 H 3.100 0.020 . 516 56 56 ARG HE H 7.149 0.020 . 517 56 56 ARG CA C 56.121 0.300 . 518 56 56 ARG CB C 30.539 0.300 . 519 56 56 ARG CG C 27.355 0.300 . 520 56 56 ARG CD C 42.891 0.300 . 521 56 56 ARG N N 117.204 0.300 . 522 56 56 ARG NE N 84.459 0.300 . 523 57 57 CYS H H 7.776 0.020 . 524 57 57 CYS HA H 4.397 0.020 . 525 57 57 CYS HB2 H 3.035 0.020 . 526 57 57 CYS HB3 H 3.144 0.020 . 527 57 57 CYS CA C 56.590 0.300 . 528 57 57 CYS CB C 47.191 0.300 . 529 57 57 CYS N N 123.982 0.300 . stop_ save_ save_1H _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D DQF-COSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_Copsin stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Copsin _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 PCA CA C 59.693 0.300 . 2 1 1 PCA CB C 28.065 0.300 . 3 1 1 PCA CG C 32.002 0.300 . 4 1 1 PCA H H 7.887 0.020 . 5 1 1 PCA HA H 4.282 0.020 . 6 1 1 PCA HB2 H 1.997 0.020 . 7 1 1 PCA HB3 H 2.471 0.020 . 8 1 1 PCA N N 125.290 0.300 . 9 1 1 PCA HG2 H 2.320 0.020 . 10 1 1 PCA HG3 H 2.320 0.020 . 11 2 2 ASN H H 8.648 0.020 . 12 2 2 ASN HA H 4.761 0.020 . 13 2 2 ASN HB2 H 2.771 0.020 . 14 2 2 ASN HB3 H 2.640 0.020 . 15 2 2 ASN HD21 H 7.554 0.020 . 16 2 2 ASN HD22 H 6.870 0.020 . 17 2 2 ASN CA C 52.630 0.300 . 18 2 2 ASN CB C 38.266 0.300 . 19 2 2 ASN N N 120.329 0.300 . 20 2 2 ASN ND2 N 113.032 0.300 . 21 3 3 CYS H H 7.950 0.020 . 22 3 3 CYS HA H 4.820 0.020 . 23 3 3 CYS HB2 H 3.004 0.020 . 24 3 3 CYS HB3 H 3.048 0.020 . 25 3 3 CYS CA C 52.700 0.300 . 26 3 3 CYS CB C 46.651 0.300 . 27 3 3 CYS N N 117.561 0.300 . 28 4 4 PRO HA H 4.505 0.020 . 29 4 4 PRO HB2 H 2.258 0.020 . 30 4 4 PRO HB3 H 1.733 0.020 . 31 4 4 PRO HG2 H 2.075 0.020 . 32 4 4 PRO HG3 H 2.031 0.020 . 33 4 4 PRO HD2 H 3.992 0.020 . 34 4 4 PRO HD3 H 3.605 0.020 . 35 4 4 PRO CA C 63.730 0.300 . 36 4 4 PRO CB C 33.299 0.300 . 37 4 4 PRO CG C 27.361 0.300 . 38 4 4 PRO CD C 51.069 0.300 . 39 5 5 THR H H 8.529 0.020 . 40 5 5 THR HA H 4.814 0.020 . 41 5 5 THR HB H 3.917 0.020 . 42 5 5 THR HG2 H 1.108 0.020 . 43 5 5 THR CA C 61.618 0.300 . 44 5 5 THR CB C 70.257 0.300 . 45 5 5 THR CG2 C 21.027 0.300 . 46 5 5 THR N N 118.207 0.300 . 47 6 6 ARG H H 7.663 0.020 . 48 6 6 ARG HA H 4.528 0.020 . 49 6 6 ARG HB2 H 1.122 0.020 . 50 6 6 ARG HB3 H 0.437 0.020 . 51 6 6 ARG HG2 H 1.358 0.020 . 52 6 6 ARG HG3 H 1.255 0.020 . 53 6 6 ARG HD2 H 3.086 0.020 . 54 6 6 ARG HD3 H 3.036 0.020 . 55 6 6 ARG HE H 7.281 0.020 . 56 6 6 ARG CA C 54.931 0.300 . 57 6 6 ARG CB C 32.752 0.300 . 58 6 6 ARG CG C 28.575 0.300 . 59 6 6 ARG CD C 43.309 0.300 . 60 6 6 ARG N N 123.211 0.300 . 61 6 6 ARG NE N 85.585 0.300 . 62 7 7 ARG H H 8.450 0.020 . 63 7 7 ARG HA H 4.666 0.020 . 64 7 7 ARG HB2 H 1.760 0.020 . 65 7 7 ARG HB3 H 1.563 0.020 . 66 7 7 ARG HG2 H 1.487 0.020 . 67 7 7 ARG HG3 H 1.405 0.020 . 68 7 7 ARG HD2 H 3.103 0.020 . 69 7 7 ARG HD3 H 3.065 0.020 . 70 7 7 ARG HE H 7.707 0.020 . 71 7 7 ARG CA C 54.415 0.300 . 72 7 7 ARG CB C 32.673 0.300 . 73 7 7 ARG CG C 26.698 0.300 . 74 7 7 ARG CD C 42.612 0.300 . 75 7 7 ARG N N 121.558 0.300 . 76 7 7 ARG NE N 84.680 0.300 . 77 8 8 GLY H H 9.384 0.020 . 78 8 8 GLY HA3 H 3.912 0.020 . 79 8 8 GLY CA C 46.653 0.300 . 80 8 8 GLY N N 111.006 0.300 . 81 9 9 LEU H H 8.221 0.020 . 82 9 9 LEU HA H 3.880 0.020 . 83 9 9 LEU HB2 H 1.546 0.020 . 84 9 9 LEU HB3 H 0.959 0.020 . 85 9 9 LEU HG H 1.117 0.020 . 86 9 9 LEU HD1 H 0.529 0.020 . 87 9 9 LEU HD2 H 0.444 0.020 . 88 9 9 LEU CA C 57.754 0.300 . 89 9 9 LEU CB C 42.770 0.300 . 90 9 9 LEU CG C 26.773 0.300 . 91 9 9 LEU CD1 C 22.657 0.300 . 92 9 9 LEU CD2 C 27.242 0.300 . 93 9 9 LEU N N 119.202 0.300 . 94 10 10 CYS H H 9.286 0.020 . 95 10 10 CYS HA H 3.890 0.020 . 96 10 10 CYS HB2 H 3.171 0.020 . 97 10 10 CYS HB3 H 2.784 0.020 . 98 10 10 CYS CA C 61.378 0.300 . 99 10 10 CYS CB C 42.589 0.300 . 100 10 10 CYS N N 115.050 0.300 . 101 11 11 VAL H H 7.315 0.020 . 102 11 11 VAL HA H 3.765 0.020 . 103 11 11 VAL HB H 2.092 0.020 . 104 11 11 VAL HG1 H 0.827 0.020 . 105 11 11 VAL HG2 H 0.912 0.020 . 106 11 11 VAL CA C 64.508 0.300 . 107 11 11 VAL CB C 32.598 0.300 . 108 11 11 VAL CG1 C 21.029 0.300 . 109 11 11 VAL CG2 C 21.916 0.300 . 110 11 11 VAL N N 117.792 0.300 . 111 12 12 THR H H 8.200 0.020 . 112 12 12 THR HA H 4.044 0.020 . 113 12 12 THR HB H 4.124 0.020 . 114 12 12 THR HG2 H 1.153 0.020 . 115 12 12 THR CA C 63.575 0.300 . 116 12 12 THR CB C 69.400 0.300 . 117 12 12 THR CG2 C 21.751 0.300 . 118 12 12 THR N N 109.816 0.300 . 119 13 13 SER H H 7.517 0.020 . 120 13 13 SER HA H 4.607 0.020 . 121 13 13 SER HB2 H 3.665 0.020 . 122 13 13 SER HB3 H 3.598 0.020 . 123 13 13 SER CA C 59.460 0.300 . 124 13 13 SER CB C 64.586 0.300 . 125 13 13 SER N N 114.455 0.300 . 126 14 14 GLY H H 8.382 0.020 . 127 14 14 GLY HA2 H 4.466 0.020 . 128 14 14 GLY HA3 H 3.901 0.020 . 129 14 14 GLY CA C 44.324 0.300 . 130 14 14 GLY N N 109.125 0.300 . 131 15 15 LEU H H 8.468 0.020 . 132 15 15 LEU HA H 3.936 0.020 . 133 15 15 LEU HB2 H 1.693 0.020 . 134 15 15 LEU HB3 H 1.444 0.020 . 135 15 15 LEU HG H 1.303 0.020 . 136 15 15 LEU HD1 H 0.856 0.020 . 137 15 15 LEU HD2 H 0.766 0.020 . 138 15 15 LEU CA C 57.986 0.300 . 139 15 15 LEU CB C 41.526 0.300 . 140 15 15 LEU CG C 27.317 0.300 . 141 15 15 LEU CD1 C 25.765 0.300 . 142 15 15 LEU CD2 C 22.851 0.300 . 143 15 15 LEU N N 120.782 0.300 . 144 16 16 THR H H 8.468 0.020 . 145 16 16 THR HA H 3.597 0.020 . 146 16 16 THR HB H 4.013 0.020 . 147 16 16 THR HG2 H 1.069 0.020 . 148 16 16 THR CA C 67.196 0.300 . 149 16 16 THR CB C 68.003 0.300 . 150 16 16 THR CG2 C 21.841 0.300 . 151 16 16 THR N N 115.887 0.300 . 152 17 17 ALA H H 7.609 0.020 . 153 17 17 ALA HA H 4.014 0.020 . 154 17 17 ALA HB H 1.321 0.020 . 155 17 17 ALA CA C 54.841 0.300 . 156 17 17 ALA CB C 18.931 0.300 . 157 17 17 ALA N N 122.643 0.300 . 158 18 18 CYS H H 7.645 0.020 . 159 18 18 CYS HA H 4.249 0.020 . 160 18 18 CYS HB2 H 2.870 0.020 . 161 18 18 CYS HB3 H 2.666 0.020 . 162 18 18 CYS CA C 58.453 0.300 . 163 18 18 CYS CB C 37.646 0.300 . 164 18 18 CYS N N 118.252 0.300 . 165 19 19 ARG H H 9.074 0.020 . 166 19 19 ARG HA H 3.475 0.020 . 167 19 19 ARG HB2 H 1.763 0.020 . 168 19 19 ARG HB3 H 1.608 0.020 . 169 19 19 ARG HG2 H 1.353 0.020 . 170 19 19 ARG HG3 H 1.353 0.020 . 171 19 19 ARG HD2 H 3.130 0.020 . 172 19 19 ARG HD3 H 3.089 0.020 . 173 19 19 ARG HE H 6.966 0.020 . 174 19 19 ARG CA C 60.552 0.300 . 175 19 19 ARG CB C 29.801 0.300 . 176 19 19 ARG CG C 28.713 0.300 . 177 19 19 ARG CD C 43.699 0.300 . 178 19 19 ARG N N 120.422 0.300 . 179 19 19 ARG NE N 83.508 0.300 . 180 20 20 ASN H H 8.411 0.020 . 181 20 20 ASN HA H 4.212 0.020 . 182 20 20 ASN HB2 H 2.696 0.020 . 183 20 20 ASN HB3 H 2.696 0.020 . 184 20 20 ASN HD21 H 7.546 0.020 . 185 20 20 ASN HD22 H 6.802 0.020 . 186 20 20 ASN CA C 55.611 0.300 . 187 20 20 ASN CB C 37.255 0.300 . 188 20 20 ASN N N 117.466 0.300 . 189 20 20 ASN ND2 N 111.471 0.300 . 190 21 21 HIS H H 7.827 0.020 . 191 21 21 HIS HA H 4.174 0.020 . 192 21 21 HIS HB2 H 3.030 0.020 . 193 21 21 HIS HB3 H 2.858 0.020 . 194 21 21 HIS HD2 H 6.572 0.020 . 195 21 21 HIS HE1 H 7.485 0.020 . 196 21 21 HIS CA C 59.154 0.300 . 197 21 21 HIS CB C 31.588 0.300 . 198 21 21 HIS CD2 C 118.691 0.300 . 199 21 21 HIS CE1 C 137.934 0.300 . 200 21 21 HIS N N 120.420 0.300 . 201 22 22 CYS H H 8.500 0.020 . 202 22 22 CYS HA H 3.159 0.020 . 203 22 22 CYS HB2 H 2.488 0.020 . 204 22 22 CYS HB3 H 2.353 0.020 . 205 22 22 CYS CA C 58.221 0.300 . 206 22 22 CYS CB C 37.178 0.300 . 207 22 22 CYS N N 117.510 0.300 . 208 23 23 ARG H H 7.985 0.020 . 209 23 23 ARG HA H 4.667 0.020 . 210 23 23 ARG HB2 H 1.946 0.020 . 211 23 23 ARG HB3 H 1.592 0.020 . 212 23 23 ARG HG2 H 1.494 0.020 . 213 23 23 ARG HG3 H 1.379 0.020 . 214 23 23 ARG HD2 H 3.004 0.020 . 215 23 23 ARG HD3 H 2.938 0.020 . 216 23 23 ARG HE H 6.676 0.020 . 217 23 23 ARG CA C 57.028 0.300 . 218 23 23 ARG CB C 30.655 0.300 . 219 23 23 ARG CG C 27.939 0.300 . 220 23 23 ARG CD C 43.732 0.300 . 221 23 23 ARG N N 116.564 0.300 . 222 23 23 ARG NE N 83.674 0.300 . 223 24 24 SER H H 7.430 0.020 . 224 24 24 SER HA H 4.552 0.020 . 225 24 24 SER HB2 H 3.980 0.020 . 226 24 24 SER HB3 H 3.980 0.020 . 227 24 24 SER CA C 57.592 0.300 . 228 24 24 SER CB C 65.284 0.300 . 229 24 24 SER N N 116.727 0.300 . 230 25 25 CYS H H 8.992 0.020 . 231 25 25 CYS HA H 4.636 0.020 . 232 25 25 CYS HB2 H 2.949 0.020 . 233 25 25 CYS HB3 H 2.808 0.020 . 234 25 25 CYS CA C 56.614 0.300 . 235 25 25 CYS CB C 39.273 0.300 . 236 25 25 CYS N N 121.909 0.300 . 237 26 26 HIS H H 9.256 0.020 . 238 26 26 HIS HA H 4.952 0.020 . 239 26 26 HIS HB2 H 3.068 0.020 . 240 26 26 HIS HB3 H 2.576 0.020 . 241 26 26 HIS HD2 H 6.858 0.020 . 242 26 26 HIS HE1 H 8.304 0.020 . 243 26 26 HIS HE2 H 12.811 0.020 . 244 26 26 HIS CA C 54.722 0.300 . 245 26 26 HIS CB C 32.100 0.300 . 246 26 26 HIS CD2 C 119.631 0.300 . 247 26 26 HIS CE1 C 134.996 0.300 . 248 26 26 HIS N N 126.609 0.300 . 249 26 26 HIS NE2 N 178.216 0.300 . 250 27 27 ARG H H 8.312 0.020 . 251 27 27 ARG HA H 4.022 0.020 . 252 27 27 ARG HB2 H 1.874 0.020 . 253 27 27 ARG HB3 H 1.461 0.020 . 254 27 27 ARG HG2 H 1.619 0.020 . 255 27 27 ARG HG3 H 1.485 0.020 . 256 27 27 ARG HD2 H 3.034 0.020 . 257 27 27 ARG HD3 H 3.034 0.020 . 258 27 27 ARG HE H 7.062 0.020 . 259 27 27 ARG CA C 57.477 0.300 . 260 27 27 ARG CB C 29.880 0.300 . 261 27 27 ARG CG C 26.774 0.300 . 262 27 27 ARG CD C 42.692 0.300 . 263 27 27 ARG N N 122.033 0.300 . 264 27 27 ARG NE N 84.548 0.300 . 265 28 28 GLY H H 8.494 0.020 . 266 28 28 GLY HA2 H 4.674 0.020 . 267 28 28 GLY HA3 H 3.639 0.020 . 268 28 28 GLY CA C 43.972 0.300 . 269 28 28 GLY N N 119.213 0.300 . 270 29 29 ASP H H 8.633 0.020 . 271 29 29 ASP HA H 4.264 0.020 . 272 29 29 ASP HB2 H 2.670 0.020 . 273 29 29 ASP HB3 H 2.566 0.020 . 274 29 29 ASP CA C 57.446 0.300 . 275 29 29 ASP CB C 40.438 0.300 . 276 29 29 ASP N N 121.258 0.300 . 277 30 30 VAL H H 8.031 0.020 . 278 30 30 VAL HA H 4.223 0.020 . 279 30 30 VAL HB H 2.100 0.020 . 280 30 30 VAL HG1 H 0.697 0.020 . 281 30 30 VAL HG2 H 0.777 0.020 . 282 30 30 VAL CA C 61.407 0.300 . 283 30 30 VAL CB C 32.905 0.300 . 284 30 30 VAL CG1 C 19.476 0.300 . 285 30 30 VAL CG2 C 21.104 0.300 . 286 30 30 VAL N N 112.703 0.300 . 287 31 31 GLY H H 7.517 0.020 . 288 31 31 GLY HA2 H 4.049 0.020 . 289 31 31 GLY HA3 H 3.667 0.020 . 290 31 31 GLY CA C 44.366 0.300 . 291 31 31 GLY N N 109.481 0.300 . 292 32 32 CYS H H 8.554 0.020 . 293 32 32 CYS HA H 4.938 0.020 . 294 32 32 CYS HB2 H 2.838 0.020 . 295 32 32 CYS HB3 H 2.838 0.020 . 296 32 32 CYS CA C 54.181 0.300 . 297 32 32 CYS CB C 41.296 0.300 . 298 32 32 CYS N N 121.673 0.300 . 299 33 33 VAL H H 9.025 0.020 . 300 33 33 VAL HA H 4.795 0.020 . 301 33 33 VAL HB H 1.612 0.020 . 302 33 33 VAL HG1 H 0.316 0.020 . 303 33 33 VAL HG2 H 0.549 0.020 . 304 33 33 VAL CA C 59.311 0.300 . 305 33 33 VAL CB C 36.480 0.300 . 306 33 33 VAL CG1 C 17.690 0.300 . 307 33 33 VAL CG2 C 22.504 0.300 . 308 33 33 VAL N N 119.401 0.300 . 309 34 34 ARG H H 8.347 0.020 . 310 34 34 ARG HA H 4.699 0.020 . 311 34 34 ARG HB2 H 1.484 0.020 . 312 34 34 ARG HB3 H 1.484 0.020 . 313 34 34 ARG HG2 H 1.441 0.020 . 314 34 34 ARG HG3 H 1.261 0.020 . 315 34 34 ARG HD2 H 3.070 0.020 . 316 34 34 ARG HD3 H 3.070 0.020 . 317 34 34 ARG HE H 7.186 0.020 . 318 34 34 ARG CA C 55.192 0.300 . 319 34 34 ARG CB C 33.138 0.300 . 320 34 34 ARG CG C 27.205 0.300 . 321 34 34 ARG CD C 43.821 0.300 . 322 34 34 ARG N N 120.394 0.300 . 323 34 34 ARG NE N 84.450 0.300 . 324 35 35 CYS H H 8.557 0.020 . 325 35 35 CYS HA H 6.036 0.020 . 326 35 35 CYS HB2 H 3.485 0.020 . 327 35 35 CYS HB3 H 2.602 0.020 . 328 35 35 CYS CA C 55.277 0.300 . 329 35 35 CYS CB C 44.553 0.300 . 330 35 35 CYS N N 118.098 0.300 . 331 36 36 SER H H 7.680 0.020 . 332 36 36 SER HA H 4.326 0.020 . 333 36 36 SER HB2 H 3.723 0.020 . 334 36 36 SER HB3 H 3.684 0.020 . 335 36 36 SER CA C 60.945 0.300 . 336 36 36 SER CB C 64.743 0.300 . 337 36 36 SER N N 114.009 0.300 . 338 37 37 ASN H H 7.755 0.020 . 339 37 37 ASN HA H 4.408 0.020 . 340 37 37 ASN HB2 H 2.715 0.020 . 341 37 37 ASN HB3 H 2.494 0.020 . 342 37 37 ASN HD21 H 7.734 0.020 . 343 37 37 ASN HD22 H 7.123 0.020 . 344 37 37 ASN CA C 52.086 0.300 . 345 37 37 ASN CB C 41.374 0.300 . 346 37 37 ASN N N 117.050 0.300 . 347 37 37 ASN ND2 N 113.245 0.300 . 348 38 38 ALA H H 9.325 0.020 . 349 38 38 ALA HA H 5.162 0.020 . 350 38 38 ALA HB H 1.237 0.020 . 351 38 38 ALA CA C 52.134 0.300 . 352 38 38 ALA CB C 19.193 0.300 . 353 38 38 ALA N N 123.735 0.300 . 354 39 39 GLN H H 8.745 0.020 . 355 39 39 GLN HA H 4.313 0.020 . 356 39 39 GLN HB2 H 2.217 0.020 . 357 39 39 GLN HB3 H 2.106 0.020 . 358 39 39 GLN HG2 H 1.799 0.020 . 359 39 39 GLN HG3 H 1.584 0.020 . 360 39 39 GLN HE21 H 7.272 0.020 . 361 39 39 GLN HE22 H 6.713 0.020 . 362 39 39 GLN CA C 54.749 0.300 . 363 39 39 GLN CB C 33.817 0.300 . 364 39 39 GLN CG C 33.684 0.300 . 365 39 39 GLN N N 116.531 0.300 . 366 39 39 GLN NE2 N 110.797 0.300 . 367 40 40 CYS H H 8.537 0.020 . 368 40 40 CYS HA H 5.549 0.020 . 369 40 40 CYS HB2 H 3.271 0.020 . 370 40 40 CYS HB3 H 2.691 0.020 . 371 40 40 CYS CA C 54.413 0.300 . 372 40 40 CYS CB C 40.902 0.300 . 373 40 40 CYS N N 122.074 0.300 . 374 41 41 THR H H 9.779 0.020 . 375 41 41 THR HA H 4.641 0.020 . 376 41 41 THR HB H 4.254 0.020 . 377 41 41 THR HG2 H 1.016 0.020 . 378 41 41 THR CA C 60.550 0.300 . 379 41 41 THR CB C 71.033 0.300 . 380 41 41 THR CG2 C 21.495 0.300 . 381 41 41 THR N N 117.753 0.300 . 382 42 42 GLY H H 8.251 0.020 . 383 42 42 GLY HA2 H 4.401 0.020 . 384 42 42 GLY HA3 H 3.714 0.020 . 385 42 42 GLY CA C 44.015 0.300 . 386 42 42 GLY N N 105.809 0.300 . 387 43 43 PHE H H 8.710 0.020 . 388 43 43 PHE HA H 4.298 0.020 . 389 43 43 PHE HB2 H 3.095 0.020 . 390 43 43 PHE HB3 H 2.837 0.020 . 391 43 43 PHE HD1 H 7.171 0.020 . 392 43 43 PHE HD2 H 7.171 0.020 . 393 43 43 PHE HE1 H 7.264 0.020 . 394 43 43 PHE HE2 H 7.264 0.020 . 395 43 43 PHE HZ H 7.214 0.020 . 396 43 43 PHE CA C 60.196 0.300 . 397 43 43 PHE CB C 38.650 0.300 . 398 43 43 PHE CD1 C 131.577 0.300 . 399 43 43 PHE CE1 C 131.537 0.300 . 400 43 43 PHE CZ C 129.967 0.300 . 401 43 43 PHE N N 123.293 0.300 . 402 44 44 LEU H H 8.734 0.020 . 403 44 44 LEU HA H 3.848 0.020 . 404 44 44 LEU HB2 H 1.518 0.020 . 405 44 44 LEU HB3 H 1.387 0.020 . 406 44 44 LEU HG H 1.239 0.020 . 407 44 44 LEU HD1 H 0.619 0.020 . 408 44 44 LEU HD2 H 0.508 0.020 . 409 44 44 LEU CB C 40.386 0.300 . 410 44 44 LEU CG C 27.472 0.300 . 411 44 44 LEU CD1 C 25.609 0.300 . 412 44 44 LEU CD2 C 22.119 0.300 . 413 44 44 LEU N N 120.771 0.300 . 414 45 45 GLY H H 7.831 0.020 . 415 45 45 GLY HA2 H 3.563 0.020 . 416 45 45 GLY HA3 H 3.162 0.020 . 417 45 45 GLY CA C 47.311 0.300 . 418 45 45 GLY N N 107.545 0.300 . 419 46 46 THR H H 6.820 0.020 . 420 46 46 THR HA H 3.901 0.020 . 421 46 46 THR HB H 4.269 0.020 . 422 46 46 THR HG2 H 1.011 0.020 . 423 46 46 THR CA C 62.180 0.300 . 424 46 46 THR CB C 70.021 0.300 . 425 46 46 THR CG2 C 21.959 0.300 . 426 46 46 THR N N 104.485 0.300 . 427 47 47 THR H H 8.745 0.020 . 428 47 47 THR HA H 4.371 0.020 . 429 47 47 THR HB H 3.760 0.020 . 430 47 47 THR HG2 H 1.010 0.020 . 431 47 47 THR CA C 62.843 0.300 . 432 47 47 THR CB C 70.176 0.300 . 433 47 47 THR CG2 C 21.391 0.300 . 434 47 47 THR N N 123.300 0.300 . 435 48 48 CYS H H 9.265 0.020 . 436 48 48 CYS HA H 4.967 0.020 . 437 48 48 CYS HB2 H 2.998 0.020 . 438 48 48 CYS HB3 H 2.921 0.020 . 439 48 48 CYS CA C 55.984 0.300 . 440 48 48 CYS CB C 36.282 0.300 . 441 48 48 CYS N N 128.024 0.300 . 442 49 49 THR H H 9.174 0.020 . 443 49 49 THR HA H 4.364 0.020 . 444 49 49 THR HB H 3.873 0.020 . 445 49 49 THR HG2 H 1.061 0.020 . 446 49 49 THR CA C 61.871 0.300 . 447 49 49 THR CB C 69.789 0.300 . 448 49 49 THR CG2 C 21.671 0.300 . 449 49 49 THR N N 131.810 0.300 . 450 50 50 CYS H H 8.856 0.020 . 451 50 50 CYS HA H 5.027 0.020 . 452 50 50 CYS HB2 H 2.879 0.020 . 453 50 50 CYS HB3 H 3.157 0.020 . 454 50 50 CYS CA C 51.880 0.300 . 455 50 50 CYS CB C 34.934 0.300 . 456 50 50 CYS N N 123.835 0.300 . 457 51 51 ILE H H 8.096 0.020 . 458 51 51 ILE HA H 4.141 0.020 . 459 51 51 ILE HB H 1.066 0.020 . 460 51 51 ILE HG12 H 1.220 0.020 . 461 51 51 ILE HG13 H 1.015 0.020 . 462 51 51 ILE HG2 H 1.011 0.020 . 463 51 51 ILE HD1 H 0.526 0.020 . 464 51 51 ILE CA C 59.619 0.300 . 465 51 51 ILE CB C 39.380 0.300 . 466 51 51 ILE CG1 C 26.813 0.300 . 467 51 51 ILE CG2 C 16.136 0.300 . 468 51 51 ILE CD1 C 11.167 0.300 . 469 51 51 ILE N N 123.986 0.300 . 470 52 52 ASN H H 8.329 0.020 . 471 52 52 ASN HA H 4.716 0.020 . 472 52 52 ASN HB2 H 2.655 0.020 . 473 52 52 ASN HB3 H 2.525 0.020 . 474 52 52 ASN HD21 H 7.435 0.020 . 475 52 52 ASN HD22 H 6.760 0.020 . 476 52 52 ASN CA C 52.891 0.300 . 477 52 52 ASN CB C 37.913 0.300 . 478 52 52 ASN N N 126.122 0.300 . 479 52 52 ASN ND2 N 111.646 0.300 . 480 53 53 PRO HA H 4.307 0.020 . 481 53 53 PRO HB2 H 2.396 0.020 . 482 53 53 PRO HB3 H 1.983 0.020 . 483 53 53 PRO HG2 H 1.915 0.020 . 484 53 53 PRO HG3 H 1.792 0.020 . 485 53 53 PRO HD2 H 3.578 0.020 . 486 53 53 PRO HD3 H 3.503 0.020 . 487 53 53 PRO CA C 63.033 0.300 . 488 53 53 PRO CB C 35.860 0.300 . 489 53 53 PRO CG C 25.454 0.300 . 490 53 53 PRO CD C 51.623 0.300 . 491 54 54 CYS H H 8.870 0.020 . 492 54 54 CYS HA H 5.736 0.020 . 493 54 54 CYS HB2 H 3.068 0.020 . 494 54 54 CYS HB3 H 2.647 0.020 . 495 54 54 CYS CA C 54.150 0.300 . 496 54 54 CYS CB C 46.154 0.300 . 497 54 54 CYS N N 123.090 0.300 . 498 55 55 PRO HA H 4.280 0.020 . 499 55 55 PRO HB2 H 2.151 0.020 . 500 55 55 PRO HB3 H 1.879 0.020 . 501 55 55 PRO HG2 H 1.875 0.020 . 502 55 55 PRO HG3 H 1.772 0.020 . 503 55 55 PRO HD2 H 4.219 0.020 . 504 55 55 PRO HD3 H 3.014 0.020 . 505 55 55 PRO CA C 62.258 0.300 . 506 55 55 PRO CB C 32.450 0.300 . 507 55 55 PRO CG C 27.369 0.300 . 508 55 55 PRO CD C 50.457 0.300 . 509 56 56 ARG H H 7.888 0.020 . 510 56 56 ARG HA H 4.485 0.020 . 511 56 56 ARG HB2 H 1.805 0.020 . 512 56 56 ARG HB3 H 1.662 0.020 . 513 56 56 ARG HG2 H 1.680 0.020 . 514 56 56 ARG HG3 H 1.566 0.020 . 515 56 56 ARG HD2 H 3.103 0.020 . 516 56 56 ARG HD3 H 3.103 0.020 . 517 56 56 ARG HE H 7.149 0.020 . 518 56 56 ARG CA C 56.121 0.300 . 519 56 56 ARG CB C 30.539 0.300 . 520 56 56 ARG CG C 27.355 0.300 . 521 56 56 ARG CD C 42.891 0.300 . 522 56 56 ARG N N 117.289 0.300 . 523 56 56 ARG NE N 84.459 0.300 . 524 57 57 CYS H H 7.776 0.020 . 525 57 57 CYS HA H 4.397 0.020 . 526 57 57 CYS HB2 H 3.051 0.020 . 527 57 57 CYS HB3 H 3.156 0.020 . 528 57 57 CYS CA C 56.590 0.300 . 529 57 57 CYS CB C 47.191 0.300 . 530 57 57 CYS N N 124.031 0.300 . stop_ save_ save_2H _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '3D HNCO' stop_ loop_ _Sample_label $Copsin_D2O stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Copsin _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 PCA CA C 59.693 0.300 . 2 1 1 PCA CB C 28.065 0.300 . 3 1 1 PCA CG C 32.002 0.300 . 4 1 1 PCA H H 7.905 0.020 . 5 1 1 PCA HA H 4.282 0.020 . 6 1 1 PCA HB2 H 1.997 0.020 . 7 1 1 PCA HB3 H 2.325 0.020 . 8 1 1 PCA N N 125.290 0.300 . 9 1 1 PCA HG2 H 2.320 0.020 . 10 1 1 PCA HG3 H 2.320 0.020 . 11 2 2 ASN H H 8.664 0.020 . 12 2 2 ASN HA H 4.761 0.020 . 13 2 2 ASN HB2 H 2.770 0.020 . 14 2 2 ASN HB3 H 2.639 0.020 . 15 2 2 ASN HD21 H 7.554 0.020 . 16 2 2 ASN HD22 H 6.870 0.020 . 17 2 2 ASN CA C 52.630 0.300 . 18 2 2 ASN CB C 38.266 0.300 . 19 2 2 ASN N N 120.329 0.300 . 20 2 2 ASN ND2 N 113.032 0.300 . 21 3 3 CYS H H 7.950 0.020 . 22 3 3 CYS HA H 4.828 0.020 . 23 3 3 CYS HB2 H 3.009 0.020 . 24 3 3 CYS HB3 H 3.068 0.020 . 25 3 3 CYS CA C 52.700 0.300 . 26 3 3 CYS CB C 46.651 0.300 . 27 3 3 CYS N N 117.561 0.300 . 28 4 4 PRO HA H 4.514 0.020 . 29 4 4 PRO HB2 H 2.261 0.020 . 30 4 4 PRO HB3 H 1.740 0.020 . 31 4 4 PRO HG2 H 2.079 0.020 . 32 4 4 PRO HG3 H 2.042 0.020 . 33 4 4 PRO HD2 H 4.002 0.020 . 34 4 4 PRO HD3 H 3.606 0.020 . 35 4 4 PRO CA C 63.730 0.300 . 36 4 4 PRO CB C 33.299 0.300 . 37 4 4 PRO CG C 27.361 0.300 . 38 4 4 PRO CD C 51.069 0.300 . 39 5 5 THR H H 8.543 0.020 . 40 5 5 THR HA H 4.820 0.020 . 41 5 5 THR HB H 3.911 0.020 . 42 5 5 THR HG2 H 1.112 0.020 . 43 5 5 THR CA C 61.618 0.300 . 44 5 5 THR CB C 70.257 0.300 . 45 5 5 THR CG2 C 21.027 0.300 . 46 5 5 THR N N 118.207 0.300 . 47 6 6 ARG H H 7.686 0.020 . 48 6 6 ARG HA H 4.528 0.020 . 49 6 6 ARG HB2 H 1.122 0.020 . 50 6 6 ARG HB3 H 0.458 0.020 . 51 6 6 ARG HG2 H 1.366 0.020 . 52 6 6 ARG HG3 H 1.262 0.020 . 53 6 6 ARG HD2 H 3.097 0.020 . 54 6 6 ARG HD3 H 3.040 0.020 . 55 6 6 ARG HE H 7.281 0.020 . 56 6 6 ARG CA C 54.931 0.300 . 57 6 6 ARG CB C 32.752 0.300 . 58 6 6 ARG CG C 28.575 0.300 . 59 6 6 ARG CD C 43.309 0.300 . 60 6 6 ARG N N 123.211 0.300 . 61 6 6 ARG NE N 85.585 0.300 . 62 7 7 ARG H H 8.477 0.020 . 63 7 7 ARG HA H 4.676 0.020 . 64 7 7 ARG HB2 H 1.772 0.020 . 65 7 7 ARG HB3 H 1.563 0.020 . 66 7 7 ARG HG2 H 1.488 0.020 . 67 7 7 ARG HG3 H 1.396 0.020 . 68 7 7 ARG HD2 H 3.105 0.020 . 69 7 7 ARG HD3 H 3.065 0.020 . 70 7 7 ARG HE H 7.707 0.020 . 71 7 7 ARG CA C 54.415 0.300 . 72 7 7 ARG CB C 32.673 0.300 . 73 7 7 ARG CG C 26.698 0.300 . 74 7 7 ARG CD C 42.612 0.300 . 75 7 7 ARG N N 121.558 0.300 . 76 7 7 ARG NE N 84.680 0.300 . 77 8 8 GLY H H 9.280 0.020 . 78 8 8 GLY HA3 H 3.912 0.020 . 79 8 8 GLY CA C 46.653 0.300 . 80 8 8 GLY N N 111.006 0.300 . 81 9 9 LEU H H 8.178 0.020 . 82 9 9 LEU HA H 3.894 0.020 . 83 9 9 LEU HB2 H 1.567 0.020 . 84 9 9 LEU HB3 H 0.966 0.020 . 85 9 9 LEU HG H 1.122 0.020 . 86 9 9 LEU HD1 H 0.533 0.020 . 87 9 9 LEU HD2 H 0.453 0.020 . 88 9 9 LEU CA C 57.754 0.300 . 89 9 9 LEU CB C 42.770 0.300 . 90 9 9 LEU CG C 26.773 0.300 . 91 9 9 LEU CD1 C 22.657 0.300 . 92 9 9 LEU CD2 C 27.242 0.300 . 93 9 9 LEU N N 119.202 0.300 . 94 10 10 CYS H H 9.263 0.020 . 95 10 10 CYS HA H 3.901 0.020 . 96 10 10 CYS HB2 H 3.188 0.020 . 97 10 10 CYS HB3 H 2.799 0.020 . 98 10 10 CYS CA C 61.378 0.300 . 99 10 10 CYS CB C 42.589 0.300 . 100 10 10 CYS N N 115.050 0.300 . 101 11 11 VAL H H 7.337 0.020 . 102 11 11 VAL HA H 3.776 0.020 . 103 11 11 VAL HB H 2.107 0.020 . 104 11 11 VAL HG1 H 0.837 0.020 . 105 11 11 VAL HG2 H 0.921 0.020 . 106 11 11 VAL CA C 64.508 0.300 . 107 11 11 VAL CB C 32.598 0.300 . 108 11 11 VAL CG1 C 21.029 0.300 . 109 11 11 VAL CG2 C 21.916 0.300 . 110 11 11 VAL N N 117.792 0.300 . 111 12 12 THR H H 8.211 0.020 . 112 12 12 THR HA H 4.047 0.020 . 113 12 12 THR HB H 4.122 0.020 . 114 12 12 THR HG2 H 1.159 0.020 . 115 12 12 THR CA C 63.575 0.300 . 116 12 12 THR CB C 69.400 0.300 . 117 12 12 THR CG2 C 21.751 0.300 . 118 12 12 THR N N 109.816 0.300 . 119 13 13 SER H H 7.535 0.020 . 120 13 13 SER HA H 4.611 0.020 . 121 13 13 SER HB2 H 3.669 0.020 . 122 13 13 SER HB3 H 3.592 0.020 . 123 13 13 SER CA C 59.460 0.300 . 124 13 13 SER CB C 64.586 0.300 . 125 13 13 SER N N 114.455 0.300 . 126 14 14 GLY H H 8.381 0.020 . 127 14 14 GLY HA2 H 4.472 0.020 . 128 14 14 GLY HA3 H 3.901 0.020 . 129 14 14 GLY CA C 44.324 0.300 . 130 14 14 GLY N N 109.125 0.300 . 131 15 15 LEU H H 8.493 0.020 . 132 15 15 LEU HA H 3.939 0.020 . 133 15 15 LEU HB2 H 1.698 0.020 . 134 15 15 LEU HB3 H 1.452 0.020 . 135 15 15 LEU HG H 1.305 0.020 . 136 15 15 LEU HD1 H 0.868 0.020 . 137 15 15 LEU HD2 H 0.777 0.020 . 138 15 15 LEU CA C 57.986 0.300 . 139 15 15 LEU CB C 41.526 0.300 . 140 15 15 LEU CG C 27.317 0.300 . 141 15 15 LEU CD1 C 25.765 0.300 . 142 15 15 LEU CD2 C 22.851 0.300 . 143 15 15 LEU N N 120.782 0.300 . 144 16 16 THR H H 8.487 0.020 . 145 16 16 THR HA H 3.608 0.020 . 146 16 16 THR HB H 4.014 0.020 . 147 16 16 THR HG2 H 1.075 0.020 . 148 16 16 THR CA C 67.196 0.300 . 149 16 16 THR CB C 68.003 0.300 . 150 16 16 THR CG2 C 21.841 0.300 . 151 16 16 THR N N 115.887 0.300 . 152 17 17 ALA H H 7.622 0.020 . 153 17 17 ALA HA H 4.019 0.020 . 154 17 17 ALA HB H 1.335 0.020 . 155 17 17 ALA CA C 54.841 0.300 . 156 17 17 ALA CB C 18.931 0.300 . 157 17 17 ALA N N 122.643 0.300 . 158 18 18 CYS H H 7.659 0.020 . 159 18 18 CYS HA H 4.264 0.020 . 160 18 18 CYS HB2 H 2.875 0.020 . 161 18 18 CYS HB3 H 2.683 0.020 . 162 18 18 CYS CA C 58.453 0.300 . 163 18 18 CYS CB C 37.646 0.300 . 164 18 18 CYS N N 118.252 0.300 . 165 19 19 ARG H H 9.089 0.020 . 166 19 19 ARG HA H 3.483 0.020 . 167 19 19 ARG HB2 H 1.770 0.020 . 168 19 19 ARG HB3 H 1.625 0.020 . 169 19 19 ARG HG2 H 1.367 0.020 . 170 19 19 ARG HG3 H 1.367 0.020 . 171 19 19 ARG HD2 H 3.135 0.020 . 172 19 19 ARG HD3 H 3.089 0.020 . 173 19 19 ARG HE H 6.966 0.020 . 174 19 19 ARG CA C 60.552 0.300 . 175 19 19 ARG CB C 29.801 0.300 . 176 19 19 ARG CG C 28.713 0.300 . 177 19 19 ARG CD C 43.699 0.300 . 178 19 19 ARG N N 120.422 0.300 . 179 19 19 ARG NE N 83.508 0.300 . 180 20 20 ASN H H 8.428 0.020 . 181 20 20 ASN HA H 4.218 0.020 . 182 20 20 ASN HB2 H 2.706 0.020 . 183 20 20 ASN HB3 H 2.706 0.020 . 184 20 20 ASN HD21 H 7.546 0.020 . 185 20 20 ASN HD22 H 6.802 0.020 . 186 20 20 ASN CA C 55.611 0.300 . 187 20 20 ASN CB C 37.255 0.300 . 188 20 20 ASN N N 117.466 0.300 . 189 20 20 ASN ND2 N 111.471 0.300 . 190 21 21 HIS H H 7.827 0.020 . 191 21 21 HIS HA H 4.182 0.020 . 192 21 21 HIS HB2 H 3.043 0.020 . 193 21 21 HIS HB3 H 2.869 0.020 . 194 21 21 HIS HD2 H 6.592 0.020 . 195 21 21 HIS HE1 H 7.498 0.020 . 196 21 21 HIS CA C 59.154 0.300 . 197 21 21 HIS CB C 31.588 0.300 . 198 21 21 HIS CD2 C 118.691 0.300 . 199 21 21 HIS CE1 C 137.934 0.300 . 200 21 21 HIS N N 120.420 0.300 . 201 22 22 CYS H H 8.521 0.020 . 202 22 22 CYS HA H 3.167 0.020 . 203 22 22 CYS HB2 H 2.506 0.020 . 204 22 22 CYS HB3 H 2.364 0.020 . 205 22 22 CYS CA C 58.221 0.300 . 206 22 22 CYS CB C 37.178 0.300 . 207 22 22 CYS N N 117.510 0.300 . 208 23 23 ARG H H 7.998 0.020 . 209 23 23 ARG HA H 4.671 0.020 . 210 23 23 ARG HB2 H 1.958 0.020 . 211 23 23 ARG HB3 H 1.600 0.020 . 212 23 23 ARG HG2 H 1.497 0.020 . 213 23 23 ARG HG3 H 1.387 0.020 . 214 23 23 ARG HD2 H 3.012 0.020 . 215 23 23 ARG HD3 H 2.949 0.020 . 216 23 23 ARG HE H 6.673 0.020 . 217 23 23 ARG CA C 57.028 0.300 . 218 23 23 ARG CB C 30.655 0.300 . 219 23 23 ARG CG C 27.939 0.300 . 220 23 23 ARG CD C 43.732 0.300 . 221 23 23 ARG N N 116.564 0.300 . 222 23 23 ARG NE N 83.674 0.300 . 223 24 24 SER H H 7.450 0.020 . 224 24 24 SER HA H 4.558 0.020 . 225 24 24 SER HB2 H 3.979 0.020 . 226 24 24 SER HB3 H 3.979 0.020 . 227 24 24 SER CA C 57.592 0.300 . 228 24 24 SER CB C 65.284 0.300 . 229 24 24 SER N N 116.727 0.300 . 230 25 25 CYS H H 9.000 0.020 . 231 25 25 CYS HA H 4.643 0.020 . 232 25 25 CYS HB2 H 2.951 0.020 . 233 25 25 CYS HB3 H 2.818 0.020 . 234 25 25 CYS CA C 56.614 0.300 . 235 25 25 CYS CB C 39.273 0.300 . 236 25 25 CYS N N 121.909 0.300 . 237 26 26 HIS H H 9.276 0.020 . 238 26 26 HIS HA H 4.968 0.020 . 239 26 26 HIS HB2 H 3.084 0.020 . 240 26 26 HIS HB3 H 2.594 0.020 . 241 26 26 HIS HD2 H 6.878 0.020 . 242 26 26 HIS HE1 H 8.304 0.020 . 243 26 26 HIS HE2 H 12.811 0.020 . 244 26 26 HIS CA C 54.722 0.300 . 245 26 26 HIS CB C 32.100 0.300 . 246 26 26 HIS CD2 C 119.631 0.300 . 247 26 26 HIS CE1 C 134.996 0.300 . 248 26 26 HIS N N 126.609 0.300 . 249 26 26 HIS NE2 N 178.216 0.300 . 250 27 27 ARG H H 8.314 0.020 . 251 27 27 ARG HA H 4.033 0.020 . 252 27 27 ARG HB2 H 1.885 0.020 . 253 27 27 ARG HB3 H 1.470 0.020 . 254 27 27 ARG HG2 H 1.624 0.020 . 255 27 27 ARG HG3 H 1.491 0.020 . 256 27 27 ARG HD2 H 3.035 0.020 . 257 27 27 ARG HD3 H 3.035 0.020 . 258 27 27 ARG HE H 7.062 0.020 . 259 27 27 ARG CA C 57.477 0.300 . 260 27 27 ARG CB C 29.880 0.300 . 261 27 27 ARG CG C 26.774 0.300 . 262 27 27 ARG CD C 42.692 0.300 . 263 27 27 ARG N N 122.033 0.300 . 264 27 27 ARG NE N 84.548 0.300 . 265 28 28 GLY H H 8.504 0.020 . 266 28 28 GLY HA2 H 4.689 0.020 . 267 28 28 GLY HA3 H 3.644 0.020 . 268 28 28 GLY CA C 43.972 0.300 . 269 28 28 GLY N N 119.213 0.300 . 270 29 29 ASP H H 8.646 0.020 . 271 29 29 ASP HA H 4.264 0.020 . 272 29 29 ASP HB2 H 2.670 0.020 . 273 29 29 ASP HB3 H 2.583 0.020 . 274 29 29 ASP CA C 57.446 0.300 . 275 29 29 ASP CB C 40.438 0.300 . 276 29 29 ASP N N 121.258 0.300 . 277 30 30 VAL H H 8.050 0.020 . 278 30 30 VAL HA H 4.220 0.020 . 279 30 30 VAL HB H 2.100 0.020 . 280 30 30 VAL HG1 H 0.709 0.020 . 281 30 30 VAL HG2 H 0.784 0.020 . 282 30 30 VAL CA C 61.407 0.300 . 283 30 30 VAL CB C 32.905 0.300 . 284 30 30 VAL CG1 C 19.476 0.300 . 285 30 30 VAL CG2 C 21.104 0.300 . 286 30 30 VAL N N 112.703 0.300 . 287 31 31 GLY H H 7.536 0.020 . 288 31 31 GLY HA2 H 4.050 0.020 . 289 31 31 GLY HA3 H 3.663 0.020 . 290 31 31 GLY CA C 44.366 0.300 . 291 31 31 GLY N N 109.481 0.300 . 292 32 32 CYS H H 8.572 0.020 . 293 32 32 CYS HA H 4.955 0.020 . 294 32 32 CYS HB2 H 2.837 0.020 . 295 32 32 CYS HB3 H 2.837 0.020 . 296 32 32 CYS CA C 54.181 0.300 . 297 32 32 CYS CB C 41.296 0.300 . 298 32 32 CYS N N 121.673 0.300 . 299 33 33 VAL H H 9.044 0.020 . 300 33 33 VAL HA H 4.806 0.020 . 301 33 33 VAL HB H 1.622 0.020 . 302 33 33 VAL HG1 H 0.331 0.020 . 303 33 33 VAL HG2 H 0.565 0.020 . 304 33 33 VAL CA C 59.311 0.300 . 305 33 33 VAL CB C 36.480 0.300 . 306 33 33 VAL CG1 C 17.690 0.300 . 307 33 33 VAL CG2 C 22.504 0.300 . 308 33 33 VAL N N 119.401 0.300 . 309 34 34 ARG H H 8.370 0.020 . 310 34 34 ARG HA H 4.697 0.020 . 311 34 34 ARG HB2 H 1.486 0.020 . 312 34 34 ARG HB3 H 1.486 0.020 . 313 34 34 ARG HG2 H 1.449 0.020 . 314 34 34 ARG HG3 H 1.271 0.020 . 315 34 34 ARG HD2 H 3.069 0.020 . 316 34 34 ARG HD3 H 3.069 0.020 . 317 34 34 ARG HE H 7.186 0.020 . 318 34 34 ARG CA C 55.192 0.300 . 319 34 34 ARG CB C 33.138 0.300 . 320 34 34 ARG CG C 27.205 0.300 . 321 34 34 ARG CD C 43.821 0.300 . 322 34 34 ARG N N 120.394 0.300 . 323 34 34 ARG NE N 84.450 0.300 . 324 35 35 CYS H H 8.570 0.020 . 325 35 35 CYS HA H 6.058 0.020 . 326 35 35 CYS HB2 H 3.491 0.020 . 327 35 35 CYS HB3 H 2.619 0.020 . 328 35 35 CYS CA C 55.277 0.300 . 329 35 35 CYS CB C 44.553 0.300 . 330 35 35 CYS N N 118.098 0.300 . 331 36 36 SER H H 7.694 0.020 . 332 36 36 SER HA H 4.326 0.020 . 333 36 36 SER HB2 H 3.744 0.020 . 334 36 36 SER HB3 H 3.689 0.020 . 335 36 36 SER CA C 60.945 0.300 . 336 36 36 SER CB C 64.743 0.300 . 337 36 36 SER N N 114.009 0.300 . 338 37 37 ASN H H 7.774 0.020 . 339 37 37 ASN HA H 4.419 0.020 . 340 37 37 ASN HB2 H 2.727 0.020 . 341 37 37 ASN HB3 H 2.500 0.020 . 342 37 37 ASN HD21 H 7.734 0.020 . 343 37 37 ASN HD22 H 7.123 0.020 . 344 37 37 ASN CA C 52.086 0.300 . 345 37 37 ASN CB C 41.374 0.300 . 346 37 37 ASN N N 117.050 0.300 . 347 37 37 ASN ND2 N 113.245 0.300 . 348 38 38 ALA H H 9.342 0.020 . 349 38 38 ALA HA H 5.173 0.020 . 350 38 38 ALA HB H 1.256 0.020 . 351 38 38 ALA CA C 52.134 0.300 . 352 38 38 ALA CB C 19.193 0.300 . 353 38 38 ALA N N 123.735 0.300 . 354 39 39 GLN H H 8.763 0.020 . 355 39 39 GLN HA H 4.323 0.020 . 356 39 39 GLN HB2 H 2.218 0.020 . 357 39 39 GLN HB3 H 2.113 0.020 . 358 39 39 GLN HG2 H 1.811 0.020 . 359 39 39 GLN HG3 H 1.595 0.020 . 360 39 39 GLN HE21 H 7.272 0.020 . 361 39 39 GLN HE22 H 6.713 0.020 . 362 39 39 GLN CA C 54.749 0.300 . 363 39 39 GLN CB C 33.817 0.300 . 364 39 39 GLN CG C 33.684 0.300 . 365 39 39 GLN N N 116.531 0.300 . 366 39 39 GLN NE2 N 110.797 0.300 . 367 40 40 CYS H H 8.555 0.020 . 368 40 40 CYS HA H 5.568 0.020 . 369 40 40 CYS HB2 H 3.279 0.020 . 370 40 40 CYS HB3 H 2.694 0.020 . 371 40 40 CYS CA C 54.413 0.300 . 372 40 40 CYS CB C 40.902 0.300 . 373 40 40 CYS N N 122.074 0.300 . 374 41 41 THR H H 9.786 0.020 . 375 41 41 THR HA H 4.646 0.020 . 376 41 41 THR HB H 4.243 0.020 . 377 41 41 THR HG2 H 1.023 0.020 . 378 41 41 THR CA C 60.550 0.300 . 379 41 41 THR CB C 71.033 0.300 . 380 41 41 THR CG2 C 21.495 0.300 . 381 41 41 THR N N 117.753 0.300 . 382 42 42 GLY H H 8.267 0.020 . 383 42 42 GLY HA2 H 4.393 0.020 . 384 42 42 GLY HA3 H 3.715 0.020 . 385 42 42 GLY CA C 44.015 0.300 . 386 42 42 GLY N N 105.809 0.300 . 387 43 43 PHE H H 8.726 0.020 . 388 43 43 PHE HA H 4.302 0.020 . 389 43 43 PHE HB2 H 3.102 0.020 . 390 43 43 PHE HB3 H 2.839 0.020 . 391 43 43 PHE HD1 H 7.176 0.020 . 392 43 43 PHE HD2 H 7.176 0.020 . 393 43 43 PHE HE1 H 7.276 0.020 . 394 43 43 PHE HE2 H 7.276 0.020 . 395 43 43 PHE HZ H 7.221 0.020 . 396 43 43 PHE CA C 60.196 0.300 . 397 43 43 PHE CB C 38.650 0.300 . 398 43 43 PHE CD1 C 131.577 0.300 . 399 43 43 PHE CE1 C 131.537 0.300 . 400 43 43 PHE CZ C 129.967 0.300 . 401 43 43 PHE N N 123.293 0.300 . 402 44 44 LEU H H 8.734 0.020 . 403 44 44 LEU HA H 3.862 0.020 . 404 44 44 LEU HB2 H 1.528 0.020 . 405 44 44 LEU HB3 H 1.387 0.020 . 406 44 44 LEU HG H 1.256 0.020 . 407 44 44 LEU HD1 H 0.620 0.020 . 408 44 44 LEU HD2 H 0.513 0.020 . 409 44 44 LEU CB C 40.386 0.300 . 410 44 44 LEU CG C 27.472 0.300 . 411 44 44 LEU CD1 C 25.609 0.300 . 412 44 44 LEU CD2 C 22.119 0.300 . 413 44 44 LEU N N 120.771 0.300 . 414 45 45 GLY H H 7.854 0.020 . 415 45 45 GLY HA2 H 3.563 0.020 . 416 45 45 GLY HA3 H 3.166 0.020 . 417 45 45 GLY CA C 47.311 0.300 . 418 45 45 GLY N N 107.545 0.300 . 419 46 46 THR H H 6.840 0.020 . 420 46 46 THR HA H 3.907 0.020 . 421 46 46 THR HB H 4.273 0.020 . 422 46 46 THR HG2 H 1.023 0.020 . 423 46 46 THR CA C 62.180 0.300 . 424 46 46 THR CB C 70.021 0.300 . 425 46 46 THR CG2 C 21.959 0.300 . 426 46 46 THR N N 104.485 0.300 . 427 47 47 THR H H 8.764 0.020 . 428 47 47 THR HA H 4.390 0.020 . 429 47 47 THR HB H 3.767 0.020 . 430 47 47 THR HG2 H 0.993 0.020 . 431 47 47 THR CA C 62.843 0.300 . 432 47 47 THR CB C 70.176 0.300 . 433 47 47 THR CG2 C 21.391 0.300 . 434 47 47 THR N N 123.300 0.300 . 435 48 48 CYS H H 9.179 0.020 . 436 48 48 CYS HA H 4.981 0.020 . 437 48 48 CYS HB2 H 3.018 0.020 . 438 48 48 CYS HB3 H 2.924 0.020 . 439 48 48 CYS CA C 55.984 0.300 . 440 48 48 CYS CB C 36.282 0.300 . 441 48 48 CYS N N 128.024 0.300 . 442 49 49 THR H H 9.184 0.020 . 443 49 49 THR HA H 4.376 0.020 . 444 49 49 THR HB H 3.887 0.020 . 445 49 49 THR HG2 H 1.015 0.020 . 446 49 49 THR CA C 61.871 0.300 . 447 49 49 THR CB C 69.789 0.300 . 448 49 49 THR CG2 C 21.671 0.300 . 449 49 49 THR N N 131.810 0.300 . 450 50 50 CYS H H 8.869 0.020 . 451 50 50 CYS HA H 5.044 0.020 . 452 50 50 CYS HB2 H 2.893 0.020 . 453 50 50 CYS HB3 H 3.164 0.020 . 454 50 50 CYS CA C 51.880 0.300 . 455 50 50 CYS CB C 34.934 0.300 . 456 50 50 CYS N N 123.835 0.300 . 457 51 51 ILE H H 8.113 0.020 . 458 51 51 ILE HA H 4.151 0.020 . 459 51 51 ILE HB H 1.078 0.020 . 460 51 51 ILE HG12 H 1.234 0.020 . 461 51 51 ILE HG13 H 1.023 0.020 . 462 51 51 ILE HG2 H 1.022 0.020 . 463 51 51 ILE HD1 H 0.540 0.020 . 464 51 51 ILE CA C 59.619 0.300 . 465 51 51 ILE CB C 39.380 0.300 . 466 51 51 ILE CG1 C 26.813 0.300 . 467 51 51 ILE CG2 C 16.136 0.300 . 468 51 51 ILE CD1 C 11.167 0.300 . 469 51 51 ILE N N 123.986 0.300 . 470 52 52 ASN H H 8.346 0.020 . 471 52 52 ASN HA H 4.716 0.020 . 472 52 52 ASN HB2 H 2.668 0.020 . 473 52 52 ASN HB3 H 2.524 0.020 . 474 52 52 ASN HD21 H 7.435 0.020 . 475 52 52 ASN HD22 H 6.760 0.020 . 476 52 52 ASN CA C 52.891 0.300 . 477 52 52 ASN CB C 37.913 0.300 . 478 52 52 ASN N N 126.122 0.300 . 479 52 52 ASN ND2 N 111.646 0.300 . 480 53 53 PRO HA H 4.317 0.020 . 481 53 53 PRO HB2 H 2.401 0.020 . 482 53 53 PRO HB3 H 1.990 0.020 . 483 53 53 PRO HG2 H 1.924 0.020 . 484 53 53 PRO HG3 H 1.798 0.020 . 485 53 53 PRO HD2 H 3.578 0.020 . 486 53 53 PRO HD3 H 3.513 0.020 . 487 53 53 PRO CA C 63.033 0.300 . 488 53 53 PRO CB C 35.860 0.300 . 489 53 53 PRO CG C 25.454 0.300 . 490 53 53 PRO CD C 51.623 0.300 . 491 54 54 CYS H H 8.886 0.020 . 492 54 54 CYS HA H 5.739 0.020 . 493 54 54 CYS HB2 H 3.074 0.020 . 494 54 54 CYS HB3 H 2.631 0.020 . 495 54 54 CYS CA C 54.150 0.300 . 496 54 54 CYS CB C 46.154 0.300 . 497 54 54 CYS N N 123.090 0.300 . 498 55 55 PRO HA H 4.292 0.020 . 499 55 55 PRO HB2 H 2.155 0.020 . 500 55 55 PRO HB3 H 1.882 0.020 . 501 55 55 PRO HG2 H 1.888 0.020 . 502 55 55 PRO HG3 H 1.779 0.020 . 503 55 55 PRO HD2 H 4.230 0.020 . 504 55 55 PRO HD3 H 3.020 0.020 . 505 55 55 PRO CA C 62.258 0.300 . 506 55 55 PRO CB C 32.450 0.300 . 507 55 55 PRO CG C 27.369 0.300 . 508 55 55 PRO CD C 50.457 0.300 . 509 56 56 ARG H H 7.902 0.020 . 510 56 56 ARG HA H 4.499 0.020 . 511 56 56 ARG HB2 H 1.811 0.020 . 512 56 56 ARG HB3 H 1.685 0.020 . 513 56 56 ARG HG2 H 1.687 0.020 . 514 56 56 ARG HG3 H 1.578 0.020 . 515 56 56 ARG HD2 H 3.111 0.020 . 516 56 56 ARG HD3 H 3.111 0.020 . 517 56 56 ARG HE H 7.149 0.020 . 518 56 56 ARG CA C 56.121 0.300 . 519 56 56 ARG CB C 30.539 0.300 . 520 56 56 ARG CG C 27.355 0.300 . 521 56 56 ARG CD C 42.891 0.300 . 522 56 56 ARG N N 117.289 0.300 . 523 56 56 ARG NE N 84.459 0.300 . 524 57 57 CYS H H 7.795 0.020 . 525 57 57 CYS HA H 4.401 0.020 . 526 57 57 CYS HB2 H 3.056 0.020 . 527 57 57 CYS HB3 H 3.167 0.020 . 528 57 57 CYS CA C 56.590 0.300 . 529 57 57 CYS CB C 47.191 0.300 . 530 57 57 CYS N N 124.031 0.300 . stop_ save_