data_17716 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of Cu(I)Cu(II)-CopK from Cupriavidus metallidurans CH34 ; _BMRB_accession_number 17716 _BMRB_flat_file_name bmr17716.str _Entry_type original _Submission_date 2011-06-16 _Accession_date 2011-06-16 _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 Hinds Mark G. . 2 Xiao Zhiguang . . 3 Chong 'Lee Xin' . . 4 Wedd Anthony G. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 350 "13C chemical shifts" 252 "15N chemical shifts" 68 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-02-17 update BMRB 'update entry citation' 2011-10-12 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Molecular basis of the cooperative binding of Cu(I) and Cu(II) to the CopK protein from Cupriavidus metallidurans CH34.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21936507 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ash Miriam-Rose . . 2 Chong 'Lee Xin' . . 3 Maher Megan J. . 4 Hinds Mark G. . 5 Xiao Zhiguang . . 6 Wedd Anthony G. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 50 _Journal_issue 43 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 9237 _Page_last 9247 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Cu(I)Cu(II)-CopK _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Cu(I)Cu(II)-CopK $Cu(I)Cu(II)-CopK 'COPPER (I) ION' $CU1 CU2 $CU water $HOH 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_Cu(I)Cu(II)-CopK _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Cu(I)Cu(II)-CopK _Molecular_mass 8294.617 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 74 _Mol_residue_sequence ; VDMSNVVKTYDLQDGSKVHV FKDGKMGMENKFGKSMNMPE GKVMETRDGTKIIMKGNEIF RLDEALRKGHSEGG ; loop_ _Residue_seq_code _Residue_label 1 VAL 2 ASP 3 MET 4 SER 5 ASN 6 VAL 7 VAL 8 LYS 9 THR 10 TYR 11 ASP 12 LEU 13 GLN 14 ASP 15 GLY 16 SER 17 LYS 18 VAL 19 HIS 20 VAL 21 PHE 22 LYS 23 ASP 24 GLY 25 LYS 26 MET 27 GLY 28 MET 29 GLU 30 ASN 31 LYS 32 PHE 33 GLY 34 LYS 35 SER 36 MET 37 ASN 38 MET 39 PRO 40 GLU 41 GLY 42 LYS 43 VAL 44 MET 45 GLU 46 THR 47 ARG 48 ASP 49 GLY 50 THR 51 LYS 52 ILE 53 ILE 54 MET 55 LYS 56 GLY 57 ASN 58 GLU 59 ILE 60 PHE 61 ARG 62 LEU 63 ASP 64 GLU 65 ALA 66 LEU 67 ARG 68 LYS 69 GLY 70 HIS 71 SER 72 GLU 73 GLY 74 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 15655 CopK 100.00 74 100.00 100.00 2.94e-44 BMRB 16408 "periplasmic CopK protein" 100.00 74 100.00 100.00 2.94e-44 PDB 2K0Q "Solution Structure Of Copk, A Periplasmic Protein Involved In Copper Resistance In Cupriavidus Metallidurans Ch34" 100.00 74 100.00 100.00 2.94e-44 PDB 2KM0 "Cu(I)-Bound Copk" 100.00 74 100.00 100.00 2.94e-44 PDB 2LEL "Structure Of Cu(I)cu(Ii)-Copk From Cupriavidus Metallidurans Ch34" 100.00 74 100.00 100.00 2.94e-44 PDB 3DSO "Crystal Structure Of Cu(I) Bound Copper Resistance Protein Copk" 100.00 74 100.00 100.00 2.94e-44 PDB 3DSP "Crystal Structure Of Apo Copper Resistance Protein Copk" 100.00 74 100.00 100.00 2.94e-44 PDB 3N7D "Crystal Structure Of Copk Bound To Cu(I) And Cu(Ii)" 100.00 74 100.00 100.00 2.94e-44 PDB 3N7E "Crystal Structure Of Copk Bound To Cu(Ii)" 100.00 74 100.00 100.00 2.94e-44 EMBL CAI11334 "hypothetical protein [Cupriavidus metallidurans CH34]" 100.00 94 100.00 100.00 4.60e-45 GB ABF12967 "CopK Cu(I) binding protein [Cupriavidus metallidurans CH34]" 100.00 94 100.00 100.00 4.60e-45 GB EKZ95342 "hypothetical protein D769_30839 [Cupriavidus sp. HMR-1]" 100.00 94 100.00 100.00 4.60e-45 REF WP_008652571 "MULTISPECIES: copper resistance protein K [Cupriavidus]" 100.00 94 100.00 100.00 4.60e-45 REF YP_145685 "hypothetical protein pMOL30_153 [Cupriavidus metallidurans CH34]" 100.00 94 100.00 100.00 4.60e-45 SP Q58AD3 "RecName: Full=Copper resistance protein K; Flags: Precursor" 100.00 94 100.00 100.00 4.60e-45 stop_ save_ ############# # Ligands # ############# save_CU1 _Saveframe_category ligand _Mol_type non-polymer _Name_common "CU1 (COPPER (I) ION)" _BMRB_code . _PDB_code CU1 _Molecular_mass 63.546 _Mol_charge 1 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jun 16 09:59:28 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CU CU CU . 1 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_CU _Saveframe_category ligand _Mol_type non-polymer _Name_common "CU (COPPER (II) ION)" _BMRB_code . _PDB_code CU _Molecular_mass 63.546 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jun 16 10:00:33 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CU CU CU . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_HOH _Saveframe_category ligand _Mol_type non-polymer _Name_common "HOH (WATER)" _BMRB_code . _PDB_code HOH _Molecular_mass 18.015 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jul 5 16:27:03 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons O O O . 0 . ? H1 H1 H . 0 . ? H2 H2 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 O H1 ? ? SING O H2 ? ? 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 _Strain $Cu(I)Cu(II)-CopK 'Cupriavidus metallidurans' 266264 Bacteria . Cupriavidus metallidurans CH34 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $Cu(I)Cu(II)-CopK 'recombinant technology' . Escherichia coli BL21 DE3 pCX07 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Cu(I)Cu(II)-CopK 1.5 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Cu(I)Cu(II)-CopK 1.0 mM '[U-100% 13C; U-100% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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 'data analysis' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task processing 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_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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 500 _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_2 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'NMR spectra were acquired at pH 6.7, 50 mM potassium phosphate buffer with 0.04% sodium azide' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 6.7 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Cu(I)Cu(II)-CopK _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 VAL CA C 61.164 0.000 1 2 2 2 ASP H H 8.582 0.000 1 3 2 2 ASP CA C 55.038 0.000 1 4 2 2 ASP N N 117.290 0.000 1 5 3 3 MET H H 8.539 0.000 1 6 3 3 MET CA C 58.045 0.000 1 7 3 3 MET N N 117.021 0.000 1 8 4 4 SER H H 8.699 0.000 1 9 4 4 SER C C 176.458 0.000 1 10 4 4 SER CA C 59.826 0.000 1 11 4 4 SER N N 121.274 0.000 1 12 5 5 ASN H H 8.125 0.000 1 13 5 5 ASN CA C 53.214 0.000 1 14 5 5 ASN N N 115.377 0.000 1 15 6 6 VAL H H 7.572 0.000 1 16 6 6 VAL C C 175.755 0.000 1 17 6 6 VAL CA C 63.534 0.000 1 18 6 6 VAL N N 121.274 0.000 1 19 7 7 VAL H H 8.572 0.000 1 20 7 7 VAL HA H 4.296 0.000 1 21 7 7 VAL HB H 2.060 0.000 1 22 7 7 VAL HG1 H 0.709 0.000 . 23 7 7 VAL HG2 H 0.831 0.000 . 24 7 7 VAL C C 175.602 0.000 1 25 7 7 VAL CA C 63.725 0.000 1 26 7 7 VAL CB C 32.784 0.000 1 27 7 7 VAL CG1 C 18.733 0.000 2 28 7 7 VAL CG2 C 21.640 0.000 2 29 7 7 VAL N N 125.259 0.000 1 30 8 8 LYS H H 7.437 0.000 1 31 8 8 LYS HA H 4.338 0.000 1 32 8 8 LYS HB2 H 1.583 0.000 2 33 8 8 LYS HB3 H 1.414 0.000 2 34 8 8 LYS HG2 H 1.038 0.000 2 35 8 8 LYS HG3 H 0.916 0.000 2 36 8 8 LYS HD2 H 1.530 0.000 2 37 8 8 LYS HD3 H 1.530 0.000 2 38 8 8 LYS HE2 H 2.722 0.000 2 39 8 8 LYS HE3 H 2.585 0.000 2 40 8 8 LYS C C 172.743 0.000 1 41 8 8 LYS CA C 55.507 0.000 1 42 8 8 LYS CB C 36.176 0.000 1 43 8 8 LYS CG C 24.548 0.000 1 44 8 8 LYS CD C 28.908 0.000 1 45 8 8 LYS CE C 41.990 0.000 1 46 8 8 LYS N N 121.875 0.000 1 47 9 9 THR H H 8.041 0.000 1 48 9 9 THR HA H 5.106 0.000 1 49 9 9 THR HB H 3.505 0.000 1 50 9 9 THR HG2 H 0.933 0.000 . 51 9 9 THR C C 173.660 0.000 1 52 9 9 THR CA C 61.928 0.000 1 53 9 9 THR CB C 71.703 0.000 1 54 9 9 THR CG2 C 21.716 0.000 1 55 9 9 THR N N 121.187 0.000 1 56 10 10 TYR H H 9.078 0.000 1 57 10 10 TYR HA H 4.786 0.000 1 58 10 10 TYR HB2 H 2.633 0.000 2 59 10 10 TYR HB3 H 2.575 0.000 2 60 10 10 TYR HD1 H 6.935 0.000 3 61 10 10 TYR HD2 H 6.935 0.000 3 62 10 10 TYR HE1 H 6.675 0.000 3 63 10 10 TYR HE2 H 6.675 0.000 3 64 10 10 TYR C C 174.684 0.000 1 65 10 10 TYR CA C 56.348 0.000 1 66 10 10 TYR CB C 40.274 0.000 1 67 10 10 TYR CD1 C 133.045 0.000 3 68 10 10 TYR CD2 C 133.045 0.000 3 69 10 10 TYR CE1 C 117.551 0.000 3 70 10 10 TYR CE2 C 117.551 0.000 3 71 10 10 TYR N N 123.795 0.000 1 72 11 11 ASP H H 8.814 0.000 1 73 11 11 ASP HA H 4.755 0.000 1 74 11 11 ASP HB2 H 2.655 0.000 2 75 11 11 ASP HB3 H 2.526 0.000 2 76 11 11 ASP C C 176.137 0.000 1 77 11 11 ASP CA C 54.666 0.000 1 78 11 11 ASP CB C 41.695 0.000 1 79 11 11 ASP N N 123.002 0.000 1 80 12 12 LEU H H 8.606 0.000 1 81 12 12 LEU HA H 4.807 0.000 1 82 12 12 LEU HB2 H 1.890 0.000 2 83 12 12 LEU HB3 H 1.553 0.000 2 84 12 12 LEU HG H 1.527 0.000 1 85 12 12 LEU HD1 H 0.516 0.000 . 86 12 12 LEU HD2 H 0.789 0.000 . 87 12 12 LEU C C 179.072 0.000 1 88 12 12 LEU CA C 53.940 0.000 1 89 12 12 LEU CB C 40.984 0.000 1 90 12 12 LEU CG C 27.560 0.000 1 91 12 12 LEU CD1 C 23.058 0.000 2 92 12 12 LEU CD2 C 26.612 0.000 2 93 12 12 LEU N N 121.896 0.000 1 94 13 13 GLN H H 8.360 0.000 1 95 13 13 GLN HA H 3.977 0.000 1 96 13 13 GLN HB2 H 2.006 0.000 2 97 13 13 GLN HB3 H 1.923 0.000 2 98 13 13 GLN HG2 H 2.338 0.000 2 99 13 13 GLN HG3 H 2.273 0.000 2 100 13 13 GLN HE21 H 6.719 0.000 2 101 13 13 GLN HE22 H 7.323 0.000 2 102 13 13 GLN C C 175.923 0.000 1 103 13 13 GLN CA C 58.488 0.000 1 104 13 13 GLN CB C 28.270 0.000 1 105 13 13 GLN CG C 33.009 0.000 1 106 13 13 GLN N N 119.615 0.000 1 107 13 13 GLN NE2 N 110.490 0.000 1 108 14 14 ASP H H 7.843 0.000 1 109 14 14 ASP HA H 4.487 0.000 1 110 14 14 ASP HB2 H 3.037 0.000 2 111 14 14 ASP HB3 H 2.561 0.000 2 112 14 14 ASP C C 177.161 0.000 1 113 14 14 ASP CA C 53.405 0.000 1 114 14 14 ASP CB C 39.879 0.000 1 115 14 14 ASP N N 115.289 0.000 1 116 15 15 GLY H H 7.799 0.000 1 117 15 15 GLY HA2 H 4.267 0.000 2 118 15 15 GLY HA3 H 3.743 0.000 2 119 15 15 GLY C C 174.333 0.000 1 120 15 15 GLY CA C 45.188 0.000 1 121 15 15 GLY N N 107.917 0.000 1 122 16 16 SER H H 7.927 0.000 1 123 16 16 SER HA H 4.405 0.000 1 124 16 16 SER HB2 H 4.068 0.000 2 125 16 16 SER HB3 H 3.822 0.000 2 126 16 16 SER C C 172.146 0.000 1 127 16 16 SER CA C 58.450 0.000 1 128 16 16 SER CB C 64.517 0.000 1 129 16 16 SER N N 116.054 0.000 1 130 17 17 LYS H H 9.127 0.000 1 131 17 17 LYS HA H 5.183 0.000 1 132 17 17 LYS HB2 H 1.221 0.000 2 133 17 17 LYS HB3 H 1.174 0.000 2 134 17 17 LYS HG2 H 1.367 0.000 2 135 17 17 LYS HG3 H 1.234 0.000 2 136 17 17 LYS HD2 H 1.479 0.000 2 137 17 17 LYS HD3 H 1.479 0.000 2 138 17 17 LYS HE2 H 2.919 0.000 2 139 17 17 LYS HE3 H 2.919 0.000 2 140 17 17 LYS C C 175.724 0.000 1 141 17 17 LYS CA C 55.049 0.000 1 142 17 17 LYS CB C 37.668 0.000 1 143 17 17 LYS CG C 24.548 0.000 1 144 17 17 LYS CD C 29.406 0.000 1 145 17 17 LYS CE C 41.994 0.000 1 146 17 17 LYS N N 117.434 0.000 1 147 18 18 VAL H H 8.580 0.000 1 148 18 18 VAL HA H 5.015 0.000 1 149 18 18 VAL HB H 1.828 0.000 1 150 18 18 VAL HG1 H 0.912 0.000 . 151 18 18 VAL HG2 H 0.984 0.000 . 152 18 18 VAL C C 183.445 0.000 1 153 18 18 VAL CA C 58.679 0.000 1 154 18 18 VAL CB C 34.509 0.000 1 155 18 18 VAL CG1 C 23.578 0.000 2 156 18 18 VAL CG2 C 20.187 0.000 2 157 18 18 VAL N N 117.543 0.000 1 158 19 19 HIS H H 8.901 0.000 1 159 19 19 HIS HA H 5.006 0.000 1 160 19 19 HIS HB2 H 2.478 0.000 2 161 19 19 HIS HB3 H 2.478 0.000 2 162 19 19 HIS HD2 H 6.497 0.000 1 163 19 19 HIS C C 174.302 0.000 1 164 19 19 HIS CA C 54.590 0.000 1 165 19 19 HIS CB C 33.087 0.000 1 166 19 19 HIS N N 128.371 0.000 1 167 20 20 VAL H H 9.351 0.000 1 168 20 20 VAL HA H 4.446 0.000 1 169 20 20 VAL HB H 2.059 0.000 1 170 20 20 VAL HG1 H 1.037 0.000 . 171 20 20 VAL HG2 H 1.093 0.000 . 172 20 20 VAL C C 176.045 0.000 1 173 20 20 VAL CA C 61.508 0.000 1 174 20 20 VAL CB C 32.614 0.000 1 175 20 20 VAL CG1 C 20.295 0.000 2 176 20 20 VAL CG2 C 20.847 0.000 2 177 20 20 VAL N N 123.150 0.000 1 178 21 21 PHE H H 9.324 0.000 1 179 21 21 PHE HA H 4.886 0.000 1 180 21 21 PHE HB2 H 3.223 0.000 2 181 21 21 PHE HB3 H 3.194 0.000 2 182 21 21 PHE HD1 H 7.180 0.000 3 183 21 21 PHE HD2 H 7.180 0.000 3 184 21 21 PHE C C 178.613 0.000 1 185 21 21 PHE CA C 58.718 0.000 1 186 21 21 PHE CB C 40.669 0.000 1 187 21 21 PHE N N 124.942 0.000 1 188 22 22 LYS H H 8.411 0.000 1 189 22 22 LYS HA H 3.939 0.000 1 190 22 22 LYS HB2 H 1.934 0.000 2 191 22 22 LYS HB3 H 1.934 0.000 2 192 22 22 LYS HG2 H 1.500 0.000 2 193 22 22 LYS HG3 H 1.500 0.000 2 194 22 22 LYS HD2 H 1.660 0.000 2 195 22 22 LYS HD3 H 1.660 0.000 2 196 22 22 LYS HE2 H 2.943 0.000 2 197 22 22 LYS HE3 H 2.943 0.000 2 198 22 22 LYS C C 175.969 0.000 1 199 22 22 LYS CA C 59.864 0.000 1 200 22 22 LYS CB C 32.614 0.000 1 201 22 22 LYS CG C 25.033 0.000 1 202 22 22 LYS CD C 29.393 0.000 1 203 22 22 LYS CE C 41.990 0.000 1 204 22 22 LYS N N 122.104 0.000 1 205 23 23 ASP H H 8.006 0.000 1 206 23 23 ASP HA H 4.489 0.000 1 207 23 23 ASP HB2 H 3.076 0.000 2 208 23 23 ASP HB3 H 2.637 0.000 2 209 23 23 ASP C C 176.794 0.000 1 210 23 23 ASP CA C 53.405 0.000 1 211 23 23 ASP CB C 39.642 0.000 1 212 23 23 ASP N N 114.797 0.000 1 213 24 24 GLY H H 8.346 0.000 1 214 24 24 GLY HA2 H 4.264 0.000 2 215 24 24 GLY HA3 H 3.515 0.000 2 216 24 24 GLY C C 173.844 0.000 1 217 24 24 GLY CA C 44.996 0.000 1 218 24 24 GLY N N 109.105 0.000 1 219 25 25 LYS H H 7.584 0.000 1 220 25 25 LYS HA H 4.354 0.000 1 221 25 25 LYS HB2 H 1.907 0.000 2 222 25 25 LYS HB3 H 1.837 0.000 2 223 25 25 LYS HG2 H 1.367 0.000 2 224 25 25 LYS HG3 H 1.068 0.000 2 225 25 25 LYS HD2 H 1.627 0.000 2 226 25 25 LYS HD3 H 1.527 0.000 2 227 25 25 LYS HE2 H 2.926 0.000 2 228 25 25 LYS HE3 H 2.926 0.000 2 229 25 25 LYS C C 175.862 0.000 1 230 25 25 LYS CA C 56.178 0.000 1 231 25 25 LYS CB C 33.640 0.000 1 232 25 25 LYS CG C 26.612 0.000 1 233 25 25 LYS CD C 28.908 0.000 1 234 25 25 LYS CE C 41.990 0.000 1 235 25 25 LYS N N 117.557 0.000 1 236 26 26 MET H H 8.599 0.000 1 237 26 26 MET HA H 5.995 0.000 1 238 26 26 MET HB2 H 2.947 0.000 2 239 26 26 MET HB3 H 1.746 0.000 2 240 26 26 MET HG2 H 2.947 0.000 2 241 26 26 MET HG3 H 2.663 0.000 2 242 26 26 MET HE H 2.157 0.000 . 243 26 26 MET C C 175.724 0.000 1 244 26 26 MET CA C 55.469 0.000 1 245 26 26 MET CB C 36.562 0.000 1 246 26 26 MET CG C 34.351 0.000 1 247 26 26 MET CE C 18.270 0.000 1 248 26 26 MET N N 116.628 0.000 1 249 27 27 GLY H H 9.063 0.000 1 250 27 27 GLY HA2 H 4.820 0.000 2 251 27 27 GLY HA3 H 3.412 0.000 2 252 27 27 GLY C C 183.552 0.000 1 253 27 27 GLY CA C 44.461 0.000 1 254 27 27 GLY N N 104.570 0.000 1 255 28 28 MET H H 8.751 0.000 1 256 28 28 MET HA H 5.302 0.000 1 257 28 28 MET HB2 H 2.716 0.000 2 258 28 28 MET HB3 H 1.836 0.000 2 259 28 28 MET HG2 H 2.905 0.000 2 260 28 28 MET HG3 H 2.819 0.000 2 261 28 28 MET HE H 2.110 0.000 . 262 28 28 MET C C 173.431 0.000 1 263 28 28 MET CA C 52.106 0.000 1 264 28 28 MET CB C 31.508 0.000 1 265 28 28 MET CG C 35.851 0.000 1 266 28 28 MET CE C 19.238 0.000 1 267 28 28 MET N N 119.860 0.000 1 268 29 29 GLU H H 8.904 0.000 1 269 29 29 GLU HA H 5.007 0.000 1 270 29 29 GLU C C 175.479 0.000 1 271 29 29 GLU CA C 54.099 0.000 1 272 29 29 GLU CB C 34.430 0.000 1 273 29 29 GLU CG C 27.165 0.000 1 274 29 29 GLU N N 123.440 0.000 1 275 30 30 ASN H H 9.339 0.000 1 276 30 30 ASN HA H 4.623 0.000 1 277 30 30 ASN HB2 H 3.516 0.000 2 278 30 30 ASN HB3 H 3.099 0.000 2 279 30 30 ASN HD21 H 7.236 0.000 2 280 30 30 ASN HD22 H 7.668 0.000 2 281 30 30 ASN C C 176.886 0.000 1 282 30 30 ASN CA C 51.418 0.000 1 283 30 30 ASN CB C 39.168 0.000 1 284 30 30 ASN N N 123.219 0.000 1 285 30 30 ASN ND2 N 111.928 0.000 1 286 31 31 LYS H H 8.512 0.000 1 287 31 31 LYS HA H 3.942 0.000 1 288 31 31 LYS HB2 H 1.552 0.000 2 289 31 31 LYS HB3 H 1.268 0.000 2 290 31 31 LYS HG2 H 0.868 0.000 2 291 31 31 LYS HG3 H 0.274 0.000 2 292 31 31 LYS HD2 H 1.436 0.000 2 293 31 31 LYS HD3 H 1.436 0.000 2 294 31 31 LYS HE2 H 2.753 0.000 2 295 31 31 LYS HE3 H 2.753 0.000 2 296 31 31 LYS C C 175.663 0.000 1 297 31 31 LYS CA C 58.106 0.000 1 298 31 31 LYS CB C 31.429 0.000 1 299 31 31 LYS CG C 22.822 0.000 1 300 31 31 LYS CD C 29.218 0.000 1 301 31 31 LYS CE C 41.506 0.000 1 302 31 31 LYS N N 116.491 0.000 1 303 32 32 PHE H H 7.507 0.000 1 304 32 32 PHE HA H 4.755 0.000 1 305 32 32 PHE HB2 H 3.515 0.000 2 306 32 32 PHE HB3 H 2.766 0.000 2 307 32 32 PHE HD1 H 7.180 0.000 3 308 32 32 PHE HD2 H 7.180 0.000 3 309 32 32 PHE C C 176.060 0.000 1 310 32 32 PHE CA C 56.577 0.000 1 311 32 32 PHE CB C 38.852 0.000 1 312 32 32 PHE N N 117.885 0.000 1 313 33 33 GLY H H 8.062 0.000 1 314 33 33 GLY HA2 H 4.561 0.000 2 315 33 33 GLY HA3 H 4.034 0.000 2 316 33 33 GLY C C 173.828 0.000 1 317 33 33 GLY CA C 45.646 0.000 1 318 33 33 GLY N N 108.245 0.000 1 319 34 34 LYS H H 7.561 0.000 1 320 34 34 LYS HA H 4.642 0.000 1 321 34 34 LYS HB2 H 1.941 0.000 2 322 34 34 LYS HB3 H 1.666 0.000 2 323 34 34 LYS HG2 H 1.432 0.000 2 324 34 34 LYS HG3 H 1.309 0.000 2 325 34 34 LYS HD2 H 1.621 0.000 2 326 34 34 LYS HD3 H 1.621 0.000 2 327 34 34 LYS HE2 H 2.956 0.000 2 328 34 34 LYS HE3 H 2.956 0.000 2 329 34 34 LYS C C 175.862 0.000 1 330 34 34 LYS CA C 53.061 0.000 1 331 34 34 LYS CB C 34.193 0.000 1 332 34 34 LYS CG C 24.401 0.000 1 333 34 34 LYS CD C 28.424 0.000 1 334 34 34 LYS CE C 41.990 0.000 1 335 34 34 LYS N N 117.724 0.000 1 336 35 35 SER H H 8.588 0.000 1 337 35 35 SER HA H 5.001 0.000 1 338 35 35 SER HB2 H 3.800 0.000 2 339 35 35 SER HB3 H 3.800 0.000 2 340 35 35 SER C C 174.210 0.000 1 341 35 35 SER CA C 57.953 0.000 1 342 35 35 SER CB C 64.043 0.000 1 343 35 35 SER N N 117.079 0.000 1 344 36 36 MET H H 8.044 0.000 1 345 36 36 MET HA H 4.765 0.000 1 346 36 36 MET HB2 H 1.964 0.000 2 347 36 36 MET HB3 H 1.862 0.000 2 348 36 36 MET HG2 H 2.415 0.000 2 349 36 36 MET HG3 H 2.297 0.000 2 350 36 36 MET HE H 2.084 0.000 . 351 36 36 MET C C 173.461 0.000 1 352 36 36 MET CA C 54.055 0.000 1 353 36 36 MET CB C 36.009 0.000 1 354 36 36 MET CG C 31.429 0.000 1 355 36 36 MET CE C 16.817 0.000 1 356 36 36 MET N N 117.966 0.000 1 357 37 37 ASN H H 8.753 0.000 1 358 37 37 ASN HA H 4.695 0.000 1 359 37 37 ASN HB2 H 2.676 0.000 2 360 37 37 ASN HB3 H 2.676 0.000 2 361 37 37 ASN HD21 H 6.991 0.000 2 362 37 37 ASN HD22 H 7.679 0.000 2 363 37 37 ASN C C 175.770 0.000 1 364 37 37 ASN CA C 54.017 0.000 1 365 37 37 ASN CB C 40.984 0.000 1 366 37 37 ASN N N 122.101 0.000 1 367 37 37 ASN ND2 N 114.401 0.000 1 368 38 38 MET H H 8.133 0.000 1 369 38 38 MET HA H 4.623 0.000 1 370 38 38 MET HB2 H 2.431 0.000 2 371 38 38 MET HB3 H 1.694 0.000 2 372 38 38 MET HG2 H 2.686 0.000 2 373 38 38 MET HG3 H 2.686 0.000 2 374 38 38 MET HE H 2.337 0.000 . 375 38 38 MET CA C 54.093 0.000 1 376 38 38 MET CB C 38.708 0.000 1 377 38 38 MET CG C 32.300 0.000 1 378 38 38 MET CE C 21.659 0.000 1 379 38 38 MET N N 122.627 0.000 1 380 39 39 PRO HA H 4.280 0.000 1 381 39 39 PRO HB2 H 1.789 0.000 2 382 39 39 PRO HB3 H 2.320 0.000 2 383 39 39 PRO HG2 H 1.970 0.000 2 384 39 39 PRO HG3 H 1.970 0.000 2 385 39 39 PRO HD2 H 3.622 0.000 2 386 39 39 PRO HD3 H 3.501 0.000 2 387 39 39 PRO C C 175.831 0.000 1 388 39 39 PRO CA C 62.654 0.000 1 389 39 39 PRO CB C 32.456 0.000 1 390 39 39 PRO CG C 27.402 0.000 1 391 39 39 PRO CD C 51.196 0.000 1 392 40 40 GLU H H 8.322 0.000 1 393 40 40 GLU HA H 3.696 0.000 1 394 40 40 GLU HB2 H 2.030 0.000 2 395 40 40 GLU HB3 H 1.953 0.000 2 396 40 40 GLU HG2 H 2.482 0.000 2 397 40 40 GLU HG3 H 2.211 0.000 2 398 40 40 GLU C C 177.757 0.000 1 399 40 40 GLU CA C 57.800 0.000 1 400 40 40 GLU CB C 30.008 0.000 1 401 40 40 GLU CG C 36.878 0.000 1 402 40 40 GLU N N 120.437 0.000 1 403 41 41 GLY H H 9.188 0.000 1 404 41 41 GLY HA2 H 4.432 0.000 2 405 41 41 GLY HA3 H 3.451 0.000 2 406 41 41 GLY C C 173.935 0.000 1 407 41 41 GLY CA C 44.805 0.000 1 408 41 41 GLY N N 112.092 0.000 1 409 42 42 LYS H H 6.967 0.000 1 410 42 42 LYS HA H 4.248 0.000 1 411 42 42 LYS HB2 H 1.845 0.000 2 412 42 42 LYS HB3 H 1.794 0.000 2 413 42 42 LYS HG2 H 1.459 0.000 2 414 42 42 LYS HG3 H 1.459 0.000 2 415 42 42 LYS HD2 H 1.683 0.000 2 416 42 42 LYS HD3 H 1.683 0.000 2 417 42 42 LYS HE2 H 2.975 0.000 2 418 42 42 LYS HE3 H 2.975 0.000 2 419 42 42 LYS C C 175.755 0.000 1 420 42 42 LYS CA C 55.698 0.000 1 421 42 42 LYS CB C 32.851 0.000 1 422 42 42 LYS CG C 25.032 0.000 1 423 42 42 LYS CD C 28.424 0.000 1 424 42 42 LYS CE C 41.990 0.000 1 425 42 42 LYS N N 120.325 0.000 1 426 43 43 VAL H H 8.572 0.000 1 427 43 43 VAL HA H 3.977 0.000 1 428 43 43 VAL HB H 1.955 0.000 1 429 43 43 VAL HG1 H 0.776 0.000 . 430 43 43 VAL HG2 H 0.970 0.000 . 431 43 43 VAL C C 175.770 0.000 1 432 43 43 VAL CA C 63.610 0.000 1 433 43 43 VAL CB C 31.982 0.000 1 434 43 43 VAL CG1 C 21.716 0.000 2 435 43 43 VAL CG2 C 21.640 0.000 2 436 43 43 VAL N N 124.724 0.000 1 437 44 44 MET H H 8.963 0.000 1 438 44 44 MET HA H 4.545 0.000 1 439 44 44 MET HB2 H 2.542 0.000 2 440 44 44 MET HB3 H 2.038 0.000 2 441 44 44 MET HG2 H 2.038 0.000 2 442 44 44 MET HG3 H 1.919 0.000 2 443 44 44 MET HE H 2.121 0.000 . 444 44 44 MET C C 173.522 0.000 1 445 44 44 MET CA C 53.558 0.000 1 446 44 44 MET CB C 34.351 0.000 1 447 44 44 MET CG C 33.798 0.000 1 448 44 44 MET CE C 20.207 0.000 1 449 44 44 MET N N 127.278 0.000 1 450 45 45 GLU H H 8.668 0.000 1 451 45 45 GLU HA H 5.109 0.000 1 452 45 45 GLU HB2 H 1.863 0.000 2 453 45 45 GLU HB3 H 1.734 0.000 2 454 45 45 GLU HG2 H 2.262 0.000 2 455 45 45 GLU HG3 H 1.928 0.000 2 456 45 45 GLU C C 176.320 0.000 1 457 45 45 GLU CA C 54.743 0.000 1 458 45 45 GLU CB C 31.982 0.000 1 459 45 45 GLU CG C 36.562 0.000 1 460 45 45 GLU N N 122.374 0.000 1 461 46 46 THR H H 9.083 0.000 1 462 46 46 THR HA H 4.757 0.000 1 463 46 46 THR HB H 4.848 0.000 1 464 46 46 THR HG1 H 5.486 0.000 1 465 46 46 THR HG2 H 0.967 0.000 . 466 46 46 THR C C 176.657 0.000 1 467 46 46 THR CA C 61.317 0.000 1 468 46 46 THR CB C 70.203 0.000 1 469 46 46 THR CG2 C 21.321 0.000 1 470 46 46 THR N N 116.696 0.000 1 471 47 47 ARG H H 8.580 0.000 1 472 47 47 ARG HA H 4.016 0.000 1 473 47 47 ARG HB2 H 1.864 0.000 2 474 47 47 ARG HB3 H 1.791 0.000 2 475 47 47 ARG HG2 H 1.564 0.000 2 476 47 47 ARG HG3 H 1.509 0.000 2 477 47 47 ARG HD2 H 3.195 0.000 2 478 47 47 ARG HD3 H 3.195 0.000 2 479 47 47 ARG C C 176.519 0.000 1 480 47 47 ARG CA C 59.291 0.000 1 481 47 47 ARG CB C 29.692 0.000 1 482 47 47 ARG CG C 27.560 0.000 1 483 47 47 ARG CD C 42.959 0.000 1 484 47 47 ARG N N 119.546 0.000 1 485 48 48 ASP H H 7.884 0.000 1 486 48 48 ASP HA H 4.709 0.000 1 487 48 48 ASP HB2 H 2.911 0.000 2 488 48 48 ASP HB3 H 2.630 0.000 2 489 48 48 ASP C C 176.519 0.000 1 490 48 48 ASP CA C 53.443 0.000 1 491 48 48 ASP CB C 40.432 0.000 1 492 48 48 ASP N N 114.579 0.000 1 493 49 49 GLY H H 7.838 0.000 1 494 49 49 GLY HA2 H 4.229 0.000 2 495 49 49 GLY HA3 H 3.761 0.000 2 496 49 49 GLY C C 174.547 0.000 1 497 49 49 GLY CA C 45.264 0.000 1 498 49 49 GLY N N 107.958 0.000 1 499 50 50 THR H H 7.783 0.000 1 500 50 50 THR HA H 4.100 0.000 1 501 50 50 THR HB H 4.151 0.000 1 502 50 50 THR HG2 H 1.030 0.000 . 503 50 50 THR C C 173.339 0.000 1 504 50 50 THR CA C 63.381 0.000 1 505 50 50 THR CB C 68.781 0.000 1 506 50 50 THR CG2 C 21.242 0.000 1 507 50 50 THR N N 118.527 0.000 1 508 51 51 LYS H H 8.569 0.000 1 509 51 51 LYS HA H 5.071 0.000 1 510 51 51 LYS HB2 H 1.711 0.000 2 511 51 51 LYS HB3 H 1.450 0.000 2 512 51 51 LYS HG2 H 1.445 0.000 2 513 51 51 LYS HG3 H 1.225 0.000 2 514 51 51 LYS HD2 H 1.542 0.000 2 515 51 51 LYS HD3 H 1.542 0.000 2 516 51 51 LYS HE2 H 2.904 0.000 2 517 51 51 LYS HE3 H 2.904 0.000 2 518 51 51 LYS C C 176.137 0.000 1 519 51 51 LYS CA C 55.087 0.000 1 520 51 51 LYS CB C 33.324 0.000 1 521 51 51 LYS CG C 25.506 0.000 1 522 51 51 LYS CD C 28.908 0.000 1 523 51 51 LYS CE C 41.990 0.000 1 524 51 51 LYS N N 125.284 0.000 1 525 52 52 ILE H H 8.887 0.000 1 526 52 52 ILE HA H 4.172 0.000 1 527 52 52 ILE HB H 1.190 0.000 1 528 52 52 ILE HG12 H 0.931 0.000 2 529 52 52 ILE HG13 H 0.568 0.000 2 530 52 52 ILE HG2 H 0.542 0.000 . 531 52 52 ILE HD1 H -0.067 0.000 . 532 52 52 ILE C C 174.730 0.000 1 533 52 52 ILE CA C 59.559 0.000 1 534 52 52 ILE CB C 41.853 0.000 1 535 52 52 ILE CG1 C 26.454 0.000 1 536 52 52 ILE CG2 C 17.294 0.000 1 537 52 52 ILE CD1 C 12.434 0.000 1 538 52 52 ILE N N 123.781 0.000 1 539 53 53 ILE H H 8.567 0.000 1 540 53 53 ILE HA H 4.081 0.000 1 541 53 53 ILE HB H 1.683 0.000 1 542 53 53 ILE HG12 H 1.489 0.000 2 543 53 53 ILE HG13 H 1.100 0.000 2 544 53 53 ILE HG2 H 0.763 0.000 . 545 53 53 ILE HD1 H 0.776 0.000 . 546 53 53 ILE C C 176.412 0.000 1 547 53 53 ILE CA C 60.476 0.000 1 548 53 53 ILE CB C 37.431 0.000 1 549 53 53 ILE CG1 C 28.191 0.000 1 550 53 53 ILE CG2 C 17.689 0.000 1 551 53 53 ILE CD1 C 12.434 0.000 1 552 53 53 ILE N N 128.421 0.000 1 553 54 54 MET H H 8.886 0.000 1 554 54 54 MET HA H 4.282 0.000 1 555 54 54 MET HB2 H 2.616 0.000 2 556 54 54 MET HB3 H 1.807 0.000 2 557 54 54 MET HG2 H 3.050 0.000 2 558 54 54 MET HG3 H 2.722 0.000 2 559 54 54 MET HE H 2.402 0.000 . 560 54 54 MET C C 174.547 0.000 1 561 54 54 MET CA C 56.424 0.000 1 562 54 54 MET CB C 31.587 0.000 1 563 54 54 MET CG C 34.746 0.000 1 564 54 54 MET CE C 21.659 0.000 1 565 54 54 MET N N 126.582 0.000 1 566 55 55 LYS H H 8.559 0.000 1 567 55 55 LYS HA H 4.704 0.000 1 568 55 55 LYS HB2 H 1.987 0.000 2 569 55 55 LYS HB3 H 1.758 0.000 2 570 55 55 LYS HG2 H 1.452 0.000 2 571 55 55 LYS HG3 H 1.352 0.000 2 572 55 55 LYS HD2 H 1.680 0.000 2 573 55 55 LYS HD3 H 1.680 0.000 2 574 55 55 LYS HE2 H 2.967 0.000 2 575 55 55 LYS HE3 H 2.967 0.000 2 576 55 55 LYS C C 175.051 0.000 1 577 55 55 LYS CA C 55.431 0.000 1 578 55 55 LYS CB C 34.193 0.000 1 579 55 55 LYS CG C 24.875 0.000 1 580 55 55 LYS CD C 28.908 0.000 1 581 55 55 LYS CE C 41.990 0.000 1 582 55 55 LYS N N 106.838 0.000 1 583 56 56 GLY H H 9.317 0.000 1 584 56 56 GLY HA2 H 4.097 0.000 2 585 56 56 GLY HA3 H 3.761 0.000 2 586 56 56 GLY C C 181.029 0.000 1 587 56 56 GLY CA C 44.461 0.000 1 588 56 56 GLY N N 113.486 0.000 1 589 57 57 ASN H H 8.732 0.000 1 590 57 57 ASN HA H 4.730 0.000 1 591 57 57 ASN HB2 H 3.484 0.000 2 592 57 57 ASN HB3 H 2.500 0.000 2 593 57 57 ASN HD21 H 7.229 0.000 2 594 57 57 ASN HD22 H 7.343 0.000 2 595 57 57 ASN C C 177.023 0.000 1 596 57 57 ASN CA C 53.978 0.000 1 597 57 57 ASN CB C 37.273 0.000 1 598 57 57 ASN N N 112.557 0.000 1 599 57 57 ASN ND2 N 110.256 0.000 1 600 58 58 GLU H H 9.124 0.000 1 601 58 58 GLU HA H 4.374 0.000 1 602 58 58 GLU HB2 H 1.810 0.000 2 603 58 58 GLU HB3 H 1.621 0.000 2 604 58 58 GLU HG2 H 2.397 0.000 2 605 58 58 GLU HG3 H 1.872 0.000 2 606 58 58 GLU C C 176.244 0.000 1 607 58 58 GLU CA C 54.743 0.000 1 608 58 58 GLU CB C 27.797 0.000 1 609 58 58 GLU CG C 36.661 0.000 1 610 58 58 GLU N N 123.440 0.000 1 611 59 59 ILE H H 7.703 0.000 1 612 59 59 ILE HA H 3.627 0.000 1 613 59 59 ILE HB H 1.605 0.000 1 614 59 59 ILE HG12 H 1.320 0.000 2 615 59 59 ILE HG13 H 0.918 0.000 2 616 59 59 ILE HG2 H 0.711 0.000 . 617 59 59 ILE HD1 H 0.698 0.000 . 618 59 59 ILE C C 177.360 0.000 1 619 59 59 ILE CA C 64.833 0.000 1 620 59 59 ILE CB C 37.826 0.000 1 621 59 59 ILE CG1 C 27.165 0.000 1 622 59 59 ILE CG2 C 17.057 0.000 1 623 59 59 ILE CD1 C 12.434 0.000 1 624 59 59 ILE N N 120.912 0.000 1 625 60 60 PHE H H 7.934 0.000 1 626 60 60 PHE HA H 4.483 0.000 1 627 60 60 PHE HB2 H 3.187 0.000 2 628 60 60 PHE HB3 H 3.109 0.000 2 629 60 60 PHE HD1 H 7.287 0.000 3 630 60 60 PHE HD2 H 7.287 0.000 3 631 60 60 PHE C C 178.889 0.000 1 632 60 60 PHE CA C 60.514 0.000 1 633 60 60 PHE CB C 38.063 0.000 1 634 60 60 PHE N N 119.669 0.000 1 635 61 61 ARG H H 8.133 0.000 1 636 61 61 ARG HA H 4.037 0.000 1 637 61 61 ARG HB2 H 1.488 0.000 2 638 61 61 ARG HB3 H 1.413 0.000 2 639 61 61 ARG HD2 H 3.204 0.000 2 640 61 61 ARG HD3 H 3.204 0.000 2 641 61 61 ARG C C 180.051 0.000 1 642 61 61 ARG CA C 58.832 0.000 1 643 61 61 ARG CB C 31.597 0.000 1 644 61 61 ARG N N 119.587 0.000 1 645 62 62 LEU H H 8.517 0.000 1 646 62 62 LEU HB2 H 2.023 0.000 2 647 62 62 LEU HB3 H 1.378 0.000 2 648 62 62 LEU CA C 57.227 0.000 1 649 62 62 LEU CB C 41.236 0.000 1 650 62 62 LEU N N 121.008 0.000 1 651 70 70 HIS C C 177.253 0.000 1 652 71 71 SER H H 8.652 0.000 1 653 71 71 SER C C 173.461 0.000 1 654 71 71 SER CA C 58.259 0.000 1 655 71 71 SER N N 121.301 0.000 1 656 72 72 GLU H H 8.705 0.000 1 657 72 72 GLU C C 176.916 0.000 1 658 72 72 GLU CA C 54.781 0.000 1 659 72 72 GLU CB C 30.008 0.000 1 660 72 72 GLU CG C 36.167 0.000 1 661 72 72 GLU N N 122.601 0.000 1 662 73 73 GLY H H 8.441 0.000 1 663 73 73 GLY HA2 H 3.942 0.000 2 664 73 73 GLY HA3 H 3.942 0.000 2 665 73 73 GLY C C 173.736 0.000 1 666 73 73 GLY CA C 45.264 0.000 1 667 73 73 GLY N N 110.370 0.000 1 668 74 74 GLY H H 7.926 0.000 1 669 74 74 GLY CA C 46.028 0.000 1 670 74 74 GLY N N 115.234 0.000 1 stop_ save_