data_15776 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Pfu Rpp21 structure and assignments ; _BMRB_accession_number 15776 _BMRB_flat_file_name bmr15776.str _Entry_type original _Submission_date 2008-05-15 _Accession_date 2008-05-15 _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 Amero Carlos D. . 2 Foster Mark P. . 3 Boomershine William P. . 4 Xu Yiren . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 456 "13C chemical shifts" 370 "15N chemical shifts" 75 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-11-14 original author . stop_ _Original_release_date 2008-11-14 save_ ############################# # Citation for this entry # ############################# save_Pfu_Rpp21 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of Pyrococcus furiosus RPP21, a component of the archaeal RNase P holoenzyme, and interactions with its RPP29 protein partner' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18922021 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Amero Carlos D. . 2 Boomershine William P. . 3 Xu Yiren . . 4 Foster Mark . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 47 _Journal_issue 45 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11704 _Page_last 11710 _Year 2008 _Details . loop_ _Keyword NMR 'RNase P' Rpp21 stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Rpp21-Zn _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Rpp21 $Rpp21 Zn $ZN 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_Rpp21 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Rpp21 _Molecular_mass . _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 123 _Mol_residue_sequence ; MAKYNEKKEKKRIAKERIDI LFSLAERVFPYSPELAKRYV ELALLVQQKAKVKIPRKWKR RYCKKCHAFLVPGINARVRL RQKRMPHIVVKCLECGHIMR YPYIKEIKKRRKEKMEYGGL VPR ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 LYS 4 TYR 5 ASN 6 GLU 7 LYS 8 LYS 9 GLU 10 LYS 11 LYS 12 ARG 13 ILE 14 ALA 15 LYS 16 GLU 17 ARG 18 ILE 19 ASP 20 ILE 21 LEU 22 PHE 23 SER 24 LEU 25 ALA 26 GLU 27 ARG 28 VAL 29 PHE 30 PRO 31 TYR 32 SER 33 PRO 34 GLU 35 LEU 36 ALA 37 LYS 38 ARG 39 TYR 40 VAL 41 GLU 42 LEU 43 ALA 44 LEU 45 LEU 46 VAL 47 GLN 48 GLN 49 LYS 50 ALA 51 LYS 52 VAL 53 LYS 54 ILE 55 PRO 56 ARG 57 LYS 58 TRP 59 LYS 60 ARG 61 ARG 62 TYR 63 CYS 64 LYS 65 LYS 66 CYS 67 HIS 68 ALA 69 PHE 70 LEU 71 VAL 72 PRO 73 GLY 74 ILE 75 ASN 76 ALA 77 ARG 78 VAL 79 ARG 80 LEU 81 ARG 82 GLN 83 LYS 84 ARG 85 MET 86 PRO 87 HIS 88 ILE 89 VAL 90 VAL 91 LYS 92 CYS 93 LEU 94 GLU 95 CYS 96 GLY 97 HIS 98 ILE 99 MET 100 ARG 101 TYR 102 PRO 103 TYR 104 ILE 105 LYS 106 GLU 107 ILE 108 LYS 109 LYS 110 ARG 111 ARG 112 LYS 113 GLU 114 LYS 115 MET 116 GLU 117 TYR 118 GLY 119 GLY 120 LEU 121 VAL 122 PRO 123 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-07 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 2K3R "Pfu Rpp21 Structure And Assignments" 100.00 123 100.00 100.00 8.73e-80 PDB 2KI7 "The Solution Structure Of Rpp29-Rpp21 Complex From Pyrococcus Furiosus" 100.00 123 100.00 100.00 8.73e-80 GB AAL81737 "hypothetical protein PF1613 [Pyrococcus furiosus DSM 3638]" 95.12 117 100.00 100.00 8.13e-75 GB AFN05027 "ribonuclease P protein component 4 [Pyrococcus furiosus COM1]" 95.12 117 100.00 100.00 8.13e-75 REF WP_011012760 "ribonuclease P [Pyrococcus furiosus]" 95.12 117 100.00 100.00 8.13e-75 SP Q8U0H6 "RecName: Full=Ribonuclease P protein component 4; Short=RNase P component 4; AltName: Full=Rpp21" 95.12 117 100.00 100.00 8.13e-75 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic no _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 15 21:22:05 2008 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN N 2 . ? stop_ _Mol_thiol_state 'not present' _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 $Rpp21 'Pyrococcus furiosus' 2261 Archaea . Pyrococcus furiosus 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 $Rpp21 'recombinant technology' . Escherichia coli . pET-33b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details Rpp21 loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Rpp21 10 mM '[U-99% 2H]' 'potassium chloride' 10 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' Rpp21 1 mM '[U-100% 13C; U-100% 15N]' 'ZINC chloride' 0.3 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % . stop_ save_ save_sample_complex _Saveframe_category sample _Sample_type solution _Details 'Pfu Rpp21-Rpp29' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Rpp21 10 mM '[U-99% 2H]' 'potassium chloride' 10 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' Rpp21 0.5 mM '[U-100% 13C; U-100% 15N]' 'ZINC chloride' 0.3 mM 'natural abundance' Rpp29 0.5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details Rpp21 loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Rpp21 10 mM '[U-99% 2H]' 'potassium chloride' 10 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' Rpp21 1 mM '[U-100% 13C; U-100% 15N]' 'ZINC chloride' 0.3 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % . stop_ save_ save_sample_cobalt _Saveframe_category sample _Sample_type solution _Details 'cobalt-substituted Rpp21' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Rpp21 10 mM '[U-99% 2H]' 'potassium chloride' 10 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' Rpp21 1 mM '[U-100% 13C; U-100% 15N]' 'cobalt chloride' 0.3 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ 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 'geometry optimization' refinement 'structure solution' stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' 'structure solution' stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _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_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 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_HBHA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_complex save_ save_3D_HNCO_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_complex save_ save_3D_HNCA_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_complex save_ save_3D_HNCACB_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_complex save_ save_3D_CBCA(CO)NH_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_complex save_ save_2D_1H-15N_HSQC_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_cobalt save_ save_3D_HNCO_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_cobalt save_ save_3D_HNCA_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_cobalt save_ save_3D_HNCACB_21 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_cobalt save_ save_3D_1H-15N_NOESY_22 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_cobalt 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' 10 . mM pH 6.7 . pH pressure 1 . atm temperature 323 . 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0 internal indirect . . . 0.25144952 $Pfu_Rpp21 $Pfu_Rpp21 DSS H 1 'methyl carbons' ppm 0 internal direct . . . 1 $Pfu_Rpp21 $Pfu_Rpp21 DSS N 15 'methyl protons' ppm 0 internal indirect . . . 0.10132905 $Pfu_Rpp21 $Pfu_Rpp21 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_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' '3D 1H-15N TOCSY' '3D HBHA(CO)NH' '3D HCCH-COSY' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Rpp21 _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 18 18 ILE HA H 3.61 0.02 1 2 18 18 ILE HB H 2.09 0.02 1 3 18 18 ILE HD1 H 0.84 0.02 1 4 18 18 ILE HG12 H 1.43 0.02 2 5 18 18 ILE HG13 H 1.93 0.02 2 6 18 18 ILE HG2 H 1.15 0.02 1 7 18 18 ILE C C 176.8 0.3 1 8 18 18 ILE CA C 66.7 0.3 1 9 18 18 ILE CB C 38.6 0.3 1 10 18 18 ILE CD1 C 14.8 0.3 1 11 18 18 ILE CG1 C 30.2 0.3 1 12 18 18 ILE CG2 C 19.0 0.3 1 13 19 19 ASP H H 8.05 0.02 1 14 19 19 ASP HA H 4.58 0.02 1 15 19 19 ASP HB2 H 2.95 0.02 2 16 19 19 ASP HB3 H 3.07 0.02 2 17 19 19 ASP CA C 58.2 0.3 1 18 19 19 ASP CB C 42.5 0.3 1 19 19 19 ASP N N 119.1 0.3 1 20 20 20 ILE H H 8.24 0.02 1 21 20 20 ILE HA H 3.73 0.02 1 22 20 20 ILE HB H 2.03 0.02 1 23 20 20 ILE HD1 H 0.89 0.02 1 24 20 20 ILE HG12 H 1.78 0.02 2 25 20 20 ILE HG13 H 1.82 0.02 2 26 20 20 ILE HG2 H 0.88 0.02 1 27 20 20 ILE CA C 65.0 0.3 1 28 20 20 ILE CB C 38.3 0.3 1 29 20 20 ILE CD1 C 13.4 0.3 1 30 20 20 ILE CG1 C 29.8 0.3 1 31 20 20 ILE CG2 C 17.3 0.3 1 32 20 20 ILE N N 120.4 0.3 1 33 21 21 LEU H H 7.87 0.02 1 34 21 21 LEU HA H 4.44 0.02 1 35 21 21 LEU HB2 H 1.81 0.02 2 36 21 21 LEU HB3 H 1.89 0.02 2 37 21 21 LEU HD1 H 0.93 0.02 1 38 21 21 LEU HG H 1.65 0.02 1 39 21 21 LEU C C 178.7 0.3 1 40 21 21 LEU CA C 59.8 0.3 1 41 21 21 LEU CB C 42.2 0.3 1 42 21 21 LEU CD1 C 24.7 0.3 1 43 21 21 LEU CG C 26.0 0.3 1 44 21 21 LEU N N 121.1 0.3 1 45 22 22 PHE H H 7.82 0.02 1 46 22 22 PHE HA H 3.48 0.02 1 47 22 22 PHE HB2 H 0.44 0.02 2 48 22 22 PHE HB3 H 1.23 0.02 2 49 22 22 PHE HD1 H 6.99 0.02 1 50 22 22 PHE HD2 H 6.99 0.02 1 51 22 22 PHE HE1 H 6.96 0.02 1 52 22 22 PHE HE2 H 6.96 0.02 1 53 22 22 PHE C C 177.3 0.3 1 54 22 22 PHE CA C 63.1 0.3 1 55 22 22 PHE CB C 36.4 0.3 1 56 22 22 PHE CD1 C 131.6 0.3 1 57 22 22 PHE CD2 C 131.6 0.3 1 58 22 22 PHE CE1 C 131.5 0.3 1 59 22 22 PHE CE2 C 131.5 0.3 1 60 22 22 PHE N N 116.9 0.3 1 61 23 23 SER H H 7.94 0.02 1 62 23 23 SER HA H 4.52 0.02 1 63 23 23 SER HB2 H 3.76 0.02 2 64 23 23 SER HB3 H 4.25 0.02 2 65 23 23 SER C C 177.3 0.3 1 66 23 23 SER CA C 63.5 0.3 1 67 23 23 SER CB C 62.9 0.3 1 68 23 23 SER N N 114.4 0.3 1 69 24 24 LEU H H 8.05 0.02 1 70 24 24 LEU HA H 3.82 0.02 1 71 24 24 LEU HB3 H 1.28 0.02 1 72 24 24 LEU HD1 H 0.56 0.02 1 73 24 24 LEU HD2 H 0.56 0.02 1 74 24 24 LEU HG H 1.50 0.02 1 75 24 24 LEU C C 178.2 0.3 1 76 24 24 LEU CA C 58.1 0.3 1 77 24 24 LEU CB C 40.7 0.3 1 78 24 24 LEU CD1 C 23.2 0.3 1 79 24 24 LEU CD2 C 23.4 0.3 1 80 24 24 LEU CG C 25.9 0.3 1 81 24 24 LEU N N 124.7 0.3 1 82 25 25 ALA H H 7.59 0.02 1 83 25 25 ALA HA H 3.82 0.02 1 84 25 25 ALA HB H 1.20 0.02 1 85 25 25 ALA C C 177.7 0.3 1 86 25 25 ALA CA C 55.8 0.3 1 87 25 25 ALA CB C 18.4 0.3 1 88 25 25 ALA N N 122.4 0.3 1 89 26 26 GLU H H 7.69 0.02 1 90 26 26 GLU HA H 4.27 0.02 1 91 26 26 GLU HB2 H 2.00 0.02 2 92 26 26 GLU HB3 H 2.03 0.02 2 93 26 26 GLU HG2 H 2.38 0.02 2 94 26 26 GLU HG3 H 2.49 0.02 2 95 26 26 GLU C C 178.6 0.3 1 96 26 26 GLU CA C 60.0 0.3 1 97 26 26 GLU CB C 31.1 0.3 1 98 26 26 GLU CG C 37.0 0.3 1 99 26 26 GLU N N 116.0 0.3 1 100 27 27 ARG H H 7.67 0.02 1 101 27 27 ARG HA H 4.19 0.02 1 102 27 27 ARG HB3 H 2.02 0.02 1 103 27 27 ARG HD3 H 3.28 0.02 1 104 27 27 ARG HG2 H 1.85 0.02 2 105 27 27 ARG HG3 H 1.93 0.02 2 106 27 27 ARG C C 178.4 0.3 1 107 27 27 ARG CA C 58.8 0.3 1 108 27 27 ARG CB C 30.7 0.3 1 109 27 27 ARG CD C 43.8 0.3 1 110 27 27 ARG CG C 27.7 0.3 1 111 27 27 ARG N N 116.7 0.3 1 112 28 28 VAL H H 8.23 0.02 1 113 28 28 VAL HA H 4.53 0.02 1 114 28 28 VAL HB H 2.34 0.02 1 115 28 28 VAL HG1 H 1.21 0.02 1 116 28 28 VAL HG2 H 1.19 0.02 1 117 28 28 VAL C C 176.5 0.3 1 118 28 28 VAL CA C 62.6 0.3 1 119 28 28 VAL CB C 33.0 0.3 1 120 28 28 VAL CG1 C 21.7 0.3 1 121 28 28 VAL CG2 C 21.3 0.3 1 122 28 28 VAL N N 112.6 0.3 1 123 29 29 PHE H H 8.02 0.02 1 124 29 29 PHE HA H 3.96 0.02 1 125 29 29 PHE HB2 H 3.28 0.02 2 126 29 29 PHE HB3 H 3.23 0.02 2 127 29 29 PHE HD1 H 7.18 0.02 1 128 29 29 PHE HD2 H 7.18 0.02 1 129 29 29 PHE HE1 H 7.60 0.02 1 130 29 29 PHE HE2 H 7.60 0.02 1 131 29 29 PHE CA C 64.5 0.3 1 132 29 29 PHE CB C 37.3 0.3 1 133 29 29 PHE CD1 C 132.9 0.3 1 134 29 29 PHE CD2 C 132.9 0.3 1 135 29 29 PHE CE1 C 133.1 0.3 1 136 29 29 PHE CE2 C 133.1 0.3 1 137 29 29 PHE N N 124.6 0.3 1 138 30 30 PRO HA H 4.15 0.02 1 139 30 30 PRO HB2 H 1.29 0.02 2 140 30 30 PRO HB3 H 2.23 0.02 2 141 30 30 PRO HD3 H 3.58 0.02 1 142 30 30 PRO HG3 H 2.01 0.02 1 143 30 30 PRO C C 176.6 0.3 1 144 30 30 PRO CA C 65.6 0.3 1 145 30 30 PRO CB C 31.4 0.3 1 146 30 30 PRO CD C 50.6 0.3 1 147 30 30 PRO CG C 28.7 0.3 1 148 31 31 TYR H H 7.54 0.02 1 149 31 31 TYR HA H 4.60 0.02 1 150 31 31 TYR HB2 H 3.03 0.02 2 151 31 31 TYR HB3 H 3.07 0.02 2 152 31 31 TYR HD1 H 7.11 0.02 1 153 31 31 TYR HD2 H 7.11 0.02 1 154 31 31 TYR HE1 H 6.84 0.02 1 155 31 31 TYR HE2 H 6.84 0.02 1 156 31 31 TYR C C 176.5 0.3 1 157 31 31 TYR CA C 58.3 0.3 1 158 31 31 TYR CB C 39.4 0.3 1 159 31 31 TYR CD1 C 134.4 0.3 1 160 31 31 TYR CD2 C 134.4 0.3 1 161 31 31 TYR CE1 C 119.1 0.3 1 162 31 31 TYR CE2 C 119.1 0.3 1 163 31 31 TYR N N 113.5 0.3 1 164 32 32 SER H H 8.21 0.02 1 165 32 32 SER HA H 4.77 0.02 1 166 32 32 SER HB2 H 3.70 0.02 2 167 32 32 SER HB3 H 3.87 0.02 2 168 32 32 SER CA C 55.7 0.3 1 169 32 32 SER CB C 63.2 0.3 1 170 32 32 SER N N 111.7 0.3 1 171 33 33 PRO HA H 4.25 0.02 1 172 33 33 PRO HB2 H 2.33 0.02 1 173 33 33 PRO HD3 H 3.84 0.02 1 174 33 33 PRO HG3 H 2.01 0.02 1 175 33 33 PRO C C 179.0 0.3 1 176 33 33 PRO CA C 65.4 0.3 1 177 33 33 PRO CB C 33.0 0.3 1 178 33 33 PRO CD C 50.7 0.3 1 179 33 33 PRO CG C 31.4 0.3 1 180 34 34 GLU H H 8.39 0.02 1 181 34 34 GLU HA H 4.13 0.02 1 182 34 34 GLU HB3 H 1.99 0.02 1 183 34 34 GLU HG2 H 2.32 0.02 1 184 34 34 GLU C C 178.7 0.3 1 185 34 34 GLU CA C 59.9 0.3 1 186 34 34 GLU CB C 30.0 0.3 1 187 34 34 GLU CG C 36.6 0.3 1 188 34 34 GLU N N 118.5 0.3 1 189 35 35 LEU H H 7.97 0.02 1 190 35 35 LEU HA H 4.07 0.02 1 191 35 35 LEU HB2 H 1.64 0.02 2 192 35 35 LEU HB3 H 1.75 0.02 2 193 35 35 LEU HD1 H 0.92 0.02 1 194 35 35 LEU HG H 1.73 0.02 1 195 35 35 LEU CA C 57.4 0.3 1 196 35 35 LEU CB C 42.2 0.3 1 197 35 35 LEU CD1 C 24.8 0.3 1 198 35 35 LEU CG C 27.4 0.3 1 199 35 35 LEU N N 122.0 0.3 1 200 36 36 ALA H H 7.86 0.02 1 201 36 36 ALA HA H 4.04 0.02 1 202 36 36 ALA HB H 1.82 0.02 1 203 36 36 ALA C C 178.6 0.3 1 204 36 36 ALA CA C 56.4 0.3 1 205 36 36 ALA CB C 19.5 0.3 1 206 36 36 ALA N N 121.0 0.3 1 207 37 37 LYS H H 7.91 0.02 1 208 37 37 LYS HA H 4.30 0.02 1 209 37 37 LYS HB3 H 2.24 0.02 1 210 37 37 LYS HD2 H 1.79 0.02 1 211 37 37 LYS HE3 H 3.08 0.02 1 212 37 37 LYS HG3 H 1.43 0.02 1 213 37 37 LYS C C 177.8 0.3 1 214 37 37 LYS CA C 59.7 0.3 1 215 37 37 LYS CB C 32.4 0.3 1 216 37 37 LYS CD C 29.5 0.3 1 217 37 37 LYS CE C 42.6 0.3 1 218 37 37 LYS CG C 25.0 0.3 1 219 37 37 LYS N N 117.7 0.3 1 220 38 38 ARG H H 7.64 0.02 1 221 38 38 ARG HA H 4.09 0.02 1 222 38 38 ARG HB2 H 1.89 0.02 2 223 38 38 ARG HB3 H 1.99 0.02 2 224 38 38 ARG HD2 H 3.12 0.02 2 225 38 38 ARG HD3 H 3.14 0.02 2 226 38 38 ARG HG3 H 1.71 0.02 1 227 38 38 ARG C C 179.6 0.3 1 228 38 38 ARG CA C 59.3 0.3 1 229 38 38 ARG CB C 30.0 0.3 1 230 38 38 ARG CD C 43.6 0.3 1 231 38 38 ARG CG C 24.5 0.3 1 232 38 38 ARG N N 118.2 0.3 1 233 39 39 TYR H H 7.86 0.02 1 234 39 39 TYR HA H 4.29 0.02 1 235 39 39 TYR HB3 H 1.90 0.02 1 236 39 39 TYR HD1 H 6.92 0.02 1 237 39 39 TYR HD2 H 6.92 0.02 1 238 39 39 TYR HE1 H 6.60 0.02 1 239 39 39 TYR HE2 H 6.60 0.02 1 240 39 39 TYR C C 177.8 0.3 1 241 39 39 TYR CA C 62.5 0.3 1 242 39 39 TYR CB C 38.3 0.3 1 243 39 39 TYR CD1 C 133.0 0.3 1 244 39 39 TYR CD2 C 133.0 0.3 1 245 39 39 TYR CE1 C 118.7 0.3 1 246 39 39 TYR CE2 C 118.7 0.3 1 247 39 39 TYR N N 119.2 0.3 1 248 40 40 VAL H H 7.96 0.02 1 249 40 40 VAL HA H 2.75 0.02 1 250 40 40 VAL HB H 2.73 0.02 1 251 40 40 VAL HG1 H 1.10 0.02 1 252 40 40 VAL HG2 H 0.66 0.02 1 253 40 40 VAL C C 177.8 0.3 1 254 40 40 VAL CA C 67.3 0.3 1 255 40 40 VAL CB C 31.4 0.3 1 256 40 40 VAL CG1 C 23.3 0.3 1 257 40 40 VAL CG2 C 22.0 0.3 1 258 40 40 VAL N N 120.8 0.3 1 259 41 41 GLU H H 8.66 0.02 1 260 41 41 GLU HA H 3.68 0.02 1 261 41 41 GLU HB3 H 2.22 0.02 1 262 41 41 GLU HG3 H 2.64 0.02 1 263 41 41 GLU C C 179.9 0.3 1 264 41 41 GLU CA C 60.5 0.3 1 265 41 41 GLU CB C 29.4 0.3 1 266 41 41 GLU CG C 38.3 0.3 1 267 41 41 GLU N N 117.0 0.3 1 268 42 42 LEU H H 7.96 0.02 1 269 42 42 LEU HA H 4.13 0.02 1 270 42 42 LEU HB3 H 1.90 0.02 1 271 42 42 LEU HD1 H 0.94 0.02 1 272 42 42 LEU HD2 H 0.87 0.02 1 273 42 42 LEU HG H 1.74 0.02 1 274 42 42 LEU C C 178.3 0.3 1 275 42 42 LEU CA C 58.0 0.3 1 276 42 42 LEU CB C 42.3 0.3 1 277 42 42 LEU CD1 C 24.7 0.3 1 278 42 42 LEU CD2 C 24.1 0.3 1 279 42 42 LEU CG C 27.5 0.3 1 280 42 42 LEU N N 120.3 0.3 1 281 43 43 ALA H H 8.04 0.02 1 282 43 43 ALA HA H 3.74 0.02 1 283 43 43 ALA HB H 1.14 0.02 1 284 43 43 ALA C C 179.4 0.3 1 285 43 43 ALA CA C 55.7 0.3 1 286 43 43 ALA CB C 18.5 0.3 1 287 43 43 ALA N N 123.6 0.3 1 288 44 44 LEU H H 8.34 0.02 1 289 44 44 LEU HA H 4.07 0.02 1 290 44 44 LEU HB2 H 1.35 0.02 2 291 44 44 LEU HB3 H 1.68 0.02 2 292 44 44 LEU HD1 H 0.50 0.02 1 293 44 44 LEU HD2 H 0.26 0.02 1 294 44 44 LEU HG H 1.63 0.02 1 295 44 44 LEU C C 180.0 0.3 1 296 44 44 LEU CA C 57.5 0.3 1 297 44 44 LEU CB C 40.8 0.3 1 298 44 44 LEU CD1 C 21.3 0.3 1 299 44 44 LEU CD2 C 24.8 0.3 1 300 44 44 LEU CG C 27.0 0.3 1 301 44 44 LEU N N 116.8 0.3 1 302 45 45 LEU H H 7.86 0.02 1 303 45 45 LEU HA H 4.17 0.02 1 304 45 45 LEU HB2 H 1.89 0.02 2 305 45 45 LEU HB3 H 1.81 0.02 2 306 45 45 LEU HD1 H 0.87 0.02 1 307 45 45 LEU HD2 H 0.922 0.02 1 308 45 45 LEU HG H 1.71 0.02 1 309 45 45 LEU C C 179.6 0.3 1 310 45 45 LEU CA C 58.4 0.3 1 311 45 45 LEU CB C 42.2 0.3 1 312 45 45 LEU CD1 C 24.17 0.3 1 313 45 45 LEU CD2 C 24.47 0.3 1 314 45 45 LEU CG C 27.22 0.3 1 315 45 45 LEU N N 122.6 0.3 1 316 46 46 VAL H H 8.07 0.02 1 317 46 46 VAL HA H 3.61 0.02 1 318 46 46 VAL HB H 2.21 0.02 1 319 46 46 VAL HG1 H 1.02 0.02 1 320 46 46 VAL HG2 H 0.92 0.02 1 321 46 46 VAL CA C 66.8 0.3 1 322 46 46 VAL CB C 31.6 0.3 1 323 46 46 VAL CG1 C 23.0 0.3 1 324 46 46 VAL N N 120.1 0.3 1 325 47 47 GLN H H 8.36 0.02 1 326 47 47 GLN HA H 3.86 0.02 1 327 47 47 GLN HB3 H 1.94 0.02 1 328 47 47 GLN HE21 H 7.60 0.02 1 329 47 47 GLN HE22 H 6.57 0.02 1 330 47 47 GLN HG2 H 2.47 0.02 2 331 47 47 GLN HG3 H 2.50 0.02 2 332 47 47 GLN C C 178.0 0.3 1 333 47 47 GLN CA C 60.2 0.3 1 334 47 47 GLN CB C 27.8 0.3 1 335 47 47 GLN CG C 33.0 0.3 1 336 47 47 GLN N N 120.0 0.3 1 337 47 47 GLN NE2 N 109.0 0.3 1 338 48 48 GLN H H 8.11 0.02 1 339 48 48 GLN HA H 4.08 0.02 1 340 48 48 GLN HB2 H 2.23 0.02 2 341 48 48 GLN HB3 H 2.27 0.02 2 342 48 48 GLN HE21 H 7.33 0.02 1 343 48 48 GLN HE22 H 6.79 0.02 1 344 48 48 GLN HG2 H 2.48 0.02 2 345 48 48 GLN HG3 H 2.64 0.02 2 346 48 48 GLN C C 178.5 0.3 1 347 48 48 GLN CA C 58.9 0.3 1 348 48 48 GLN CB C 29.4 0.3 1 349 48 48 GLN CG C 34.5 0.3 1 350 48 48 GLN N N 117.6 0.3 1 351 48 48 GLN NE2 N 110.8 0.3 1 352 49 49 LYS H H 8.11 0.02 1 353 49 49 LYS HA H 4.19 0.02 1 354 49 49 LYS HB3 H 1.95 0.02 1 355 49 49 LYS HD3 H 1.73 0.02 1 356 49 49 LYS HE2 H 3.23 0.02 2 357 49 49 LYS HE3 H 3.29 0.02 2 358 49 49 LYS HG3 H 1.49 0.02 1 359 49 49 LYS C C 177.8 0.3 1 360 49 49 LYS CA C 58.6 0.3 1 361 49 49 LYS CB C 33.0 0.3 1 362 49 49 LYS CD C 28.0 0.3 1 363 49 49 LYS CE C 44.0 0.3 1 364 49 49 LYS CG C 25.4 0.3 1 365 49 49 LYS N N 118.1 0.3 1 366 50 50 ALA H H 8.24 0.02 1 367 50 50 ALA HA H 4.46 0.02 1 368 50 50 ALA HB H 1.55 0.02 1 369 50 50 ALA C C 176.7 0.3 1 370 50 50 ALA CA C 52.7 0.3 1 371 50 50 ALA CB C 21.1 0.3 1 372 50 50 ALA N N 119.0 0.3 1 373 51 51 LYS H H 8.00 0.02 1 374 51 51 LYS HA H 4.03 0.02 1 375 51 51 LYS HB2 H 1.94 0.02 2 376 51 51 LYS HB3 H 2.05 0.02 2 377 51 51 LYS HD3 H 1.75 0.02 1 378 51 51 LYS HE2 H 3.03 0.02 2 379 51 51 LYS HE3 H 3.07 0.02 2 380 51 51 LYS HG3 H 1.42 0.02 1 381 51 51 LYS C C 175.8 0.3 1 382 51 51 LYS CA C 57.5 0.3 1 383 51 51 LYS CB C 29.5 0.3 1 384 51 51 LYS CD C 29.8 0.3 1 385 51 51 LYS CE C 42.9 0.3 1 386 51 51 LYS CG C 25.2 0.3 1 387 51 51 LYS N N 114.5 0.3 1 388 52 52 VAL H H 7.00 0.02 1 389 52 52 VAL HA H 4.57 0.02 1 390 52 52 VAL HB H 2.30 0.02 1 391 52 52 VAL HG1 H 1.01 0.02 1 392 52 52 VAL HG2 H 0.88 0.02 1 393 52 52 VAL C C 175.0 0.3 1 394 52 52 VAL CA C 59.6 0.3 1 395 52 52 VAL CB C 34.9 0.3 1 396 52 52 VAL CG1 C 22.0 0.3 1 397 52 52 VAL CG2 C 20.1 0.3 1 398 52 52 VAL N N 111.6 0.3 1 399 53 53 LYS H H 8.15 0.02 1 400 53 53 LYS HA H 4.51 0.02 1 401 53 53 LYS HB2 H 1.74 0.02 1 402 53 53 LYS C C 176.8 0.3 1 403 53 53 LYS CA C 55.7 0.3 1 404 53 53 LYS CB C 34.0 0.3 1 405 53 53 LYS N N 120.8 0.3 1 406 54 54 ILE H H 8.37 0.02 1 407 54 54 ILE HA H 4.53 0.02 1 408 54 54 ILE HB H 2.01 0.02 1 409 54 54 ILE HD1 H 0.94 0.02 1 410 54 54 ILE HG12 H 1.30 0.02 2 411 54 54 ILE HG13 H 1.61 0.02 2 412 54 54 ILE HG2 H 1.25 0.02 1 413 54 54 ILE CA C 58.7 0.3 1 414 54 54 ILE CB C 38.4 0.3 1 415 54 54 ILE CD1 C 12.3 0.3 1 416 54 54 ILE CG1 C 27.7 0.3 1 417 54 54 ILE CG2 C 17.4 0.3 1 418 54 54 ILE N N 122.5 0.3 1 419 57 57 LYS HA H 3.78 0.02 1 420 57 57 LYS HB2 H 0.91 0.02 2 421 57 57 LYS HB3 H 1.46 0.02 2 422 57 57 LYS HD2 H 1.18 0.02 2 423 57 57 LYS HD3 H 1.25 0.02 2 424 57 57 LYS HE2 H 2.25 0.02 2 425 57 57 LYS HE3 H 2.52 0.02 2 426 57 57 LYS HG2 H 0.12 0.02 2 427 57 57 LYS HG3 H 0.18 0.02 2 428 57 57 LYS C C 176.3 0.3 1 429 57 57 LYS CA C 59.0 0.3 1 430 57 57 LYS CB C 32.3 0.3 1 431 57 57 LYS CD C 29.7 0.3 1 432 57 57 LYS CE C 41.9 0.3 1 433 57 57 LYS CG C 23.7 0.3 1 434 58 58 TRP H H 7.25 0.02 1 435 58 58 TRP HA H 4.85 0.02 1 436 58 58 TRP HB2 H 1.94 0.02 2 437 58 58 TRP HB3 H 1.99 0.02 2 438 58 58 TRP HD1 H 6.60 0.02 1 439 58 58 TRP HE1 H 11.24 0.02 1 440 58 58 TRP HE3 H 6.65 0.02 1 441 58 58 TRP HH2 H 7.41 0.02 1 442 58 58 TRP HZ2 H 7.59 0.02 1 443 58 58 TRP HZ3 H 7.27 0.02 1 444 58 58 TRP C C 176.8 0.3 1 445 58 58 TRP CA C 55.4 0.3 1 446 58 58 TRP CB C 31.3 0.3 1 447 58 58 TRP CD1 C 129.7 0.3 1 448 58 58 TRP CE3 C 125.9 0.3 1 449 58 58 TRP CH2 C 126.2 0.3 1 450 58 58 TRP CZ2 C 116.5 0.3 1 451 58 58 TRP CZ3 C 119.1 0.3 1 452 58 58 TRP N N 116.3 0.3 1 453 58 58 TRP NE1 N 130.5 0.3 1 454 59 59 LYS H H 7.31 0.02 1 455 59 59 LYS HA H 3.96 0.02 1 456 59 59 LYS HB2 H 1.82 0.02 2 457 59 59 LYS HB3 H 1.86 0.02 2 458 59 59 LYS HD3 H 1.72 0.02 1 459 59 59 LYS HE3 H 3.04 0.02 1 460 59 59 LYS HG3 H 1.46 0.02 1 461 59 59 LYS CA C 60.6 0.3 1 462 59 59 LYS CB C 33.5 0.3 1 463 59 59 LYS CD C 29.7 0.3 1 464 59 59 LYS CE C 42.6 0.3 1 465 59 59 LYS CG C 25.5 0.3 1 466 59 59 LYS N N 118.6 0.3 1 467 60 60 ARG HA H 4.54 0.02 1 468 60 60 ARG HB2 H 1.85 0.02 1 469 60 60 ARG HD3 H 3.18 0.02 1 470 60 60 ARG HG2 H 1.56 0.02 2 471 60 60 ARG HG3 H 1.44 0.02 2 472 60 60 ARG C C 177.2 0.3 1 473 60 60 ARG CA C 55.4 0.3 1 474 60 60 ARG CB C 30.4 0.3 1 475 60 60 ARG CD C 43.9 0.3 1 476 60 60 ARG CG C 27.6 0.3 1 477 61 61 ARG H H 7.62 0.02 1 478 61 61 ARG HA H 4.25 0.02 1 479 61 61 ARG HB2 H 1.93 0.02 2 480 61 61 ARG HB3 H 2.05 0.02 2 481 61 61 ARG C C 172.3 0.3 1 482 61 61 ARG CA C 54.4 0.3 1 483 61 61 ARG CB C 27.9 0.3 1 484 61 61 ARG CD C 41.6 0.3 1 485 61 61 ARG N N 116.0 0.3 1 486 62 62 TYR H H 6.98 0.02 1 487 62 62 TYR HA H 5.86 0.02 1 488 62 62 TYR HB2 H 2.99 0.02 2 489 62 62 TYR HB3 H 3.08 0.02 2 490 62 62 TYR HD1 H 7.07 0.02 1 491 62 62 TYR HD2 H 7.07 0.02 1 492 62 62 TYR HE1 H 6.80 0.02 1 493 62 62 TYR HE2 H 6.80 0.02 1 494 62 62 TYR C C 173.1 0.3 1 495 62 62 TYR CA C 55.0 0.3 1 496 62 62 TYR CB C 43.0 0.3 1 497 62 62 TYR CD1 C 134.5 0.3 1 498 62 62 TYR CD2 C 134.5 0.3 1 499 62 62 TYR CE1 C 119.1 0.3 1 500 62 62 TYR CE2 C 119.1 0.3 1 501 62 62 TYR N N 112.3 0.3 1 502 63 63 CYS H H 9.22 0.02 1 503 63 63 CYS HA H 4.28 0.02 1 504 63 63 CYS HB2 H 3.03 0.02 2 505 63 63 CYS HB3 H 3.45 0.02 2 506 63 63 CYS C C 178.0 0.3 1 507 63 63 CYS CA C 59.9 0.3 1 508 63 63 CYS CB C 32.3 0.3 1 509 63 63 CYS N N 124.1 0.3 1 510 64 64 LYS H H 7.82 0.02 1 511 64 64 LYS HA H 4.24 0.02 1 512 64 64 LYS HB3 H 1.81 0.02 1 513 64 64 LYS HE3 H 3.18 0.02 1 514 64 64 LYS HG2 H 1.46 0.02 1 515 64 64 LYS C C 175.4 0.3 1 516 64 64 LYS CA C 59.5 0.3 1 517 64 64 LYS CB C 33.6 0.3 1 518 64 64 LYS CD C 29.6 0.3 1 519 64 64 LYS CE C 43.9 0.3 1 520 64 64 LYS CG C 27.1 0.3 1 521 64 64 LYS N N 129.3 0.3 1 522 65 65 LYS H H 9.27 0.02 1 523 65 65 LYS HA H 4.25 0.02 1 524 65 65 LYS HB2 H 0.62 0.02 2 525 65 65 LYS HB3 H 1.82 0.02 2 526 65 65 LYS HD2 H 1.50 0.02 2 527 65 65 LYS HD3 H 1.66 0.02 2 528 65 65 LYS HE3 H 2.93 0.02 1 529 65 65 LYS HG3 H 0.94 0.02 1 530 65 65 LYS C C 176.3 0.3 1 531 65 65 LYS CA C 58.5 0.3 1 532 65 65 LYS CB C 33.7 0.3 1 533 65 65 LYS CD C 29.2 0.3 1 534 65 65 LYS CE C 42.8 0.3 1 535 65 65 LYS CG C 25.2 0.3 1 536 65 65 LYS N N 122.5 0.3 1 537 66 66 CYS H H 9.19 0.02 1 538 66 66 CYS HA H 4.56 0.02 1 539 66 66 CYS HB2 H 2.74 0.02 2 540 66 66 CYS HB3 H 3.16 0.02 2 541 66 66 CYS C C 176.2 0.3 1 542 66 66 CYS CA C 59.7 0.3 1 543 66 66 CYS CB C 32.2 0.3 1 544 66 66 CYS N N 121.2 0.3 1 545 67 67 HIS H H 7.70 0.02 1 546 67 67 HIS HA H 4.85 0.02 1 547 67 67 HIS HB3 H 3.38 0.02 1 548 67 67 HIS C C 171.0 0.3 1 549 67 67 HIS CA C 56.2 0.3 1 550 67 67 HIS CB C 26.8 0.3 1 551 67 67 HIS N N 114.2 0.3 1 552 68 68 ALA H H 8.72 0.02 1 553 68 68 ALA HA H 4.23 0.02 1 554 68 68 ALA HB H 1.41 0.02 1 555 68 68 ALA C C 177.8 0.3 1 556 68 68 ALA CA C 53.8 0.3 1 557 68 68 ALA CB C 19.8 0.3 1 558 68 68 ALA N N 119.6 0.3 1 559 69 69 PHE H H 8.50 0.02 1 560 69 69 PHE HA H 4.59 0.02 1 561 69 69 PHE HB2 H 2.96 0.02 2 562 69 69 PHE HB3 H 3.20 0.02 2 563 69 69 PHE HD1 H 6.96 0.02 1 564 69 69 PHE HD2 H 6.96 0.02 1 565 69 69 PHE HE1 H 7.33 0.02 1 566 69 69 PHE HE2 H 7.33 0.02 1 567 69 69 PHE HZ H 7.45 0.02 1 568 69 69 PHE C C 174.2 0.3 1 569 69 69 PHE CA C 58.3 0.3 1 570 69 69 PHE CB C 40.9 0.3 1 571 69 69 PHE CD1 C 132.9 0.3 1 572 69 69 PHE CD2 C 132.9 0.3 1 573 69 69 PHE CE1 C 131.6 0.3 1 574 69 69 PHE CE2 C 131.6 0.3 1 575 69 69 PHE CZ C 130.0 0.3 1 576 69 69 PHE N N 122.2 0.3 1 577 70 70 LEU H H 7.55 0.02 1 578 70 70 LEU HA H 4.54 0.02 1 579 70 70 LEU HB3 H 0.67 0.02 1 580 70 70 LEU HD1 H 0.90 0.02 1 581 70 70 LEU HD2 H 0.50 0.02 1 582 70 70 LEU HG H 1.45 0.02 1 583 70 70 LEU C C 176.0 0.3 1 584 70 70 LEU CA C 53.7 0.3 1 585 70 70 LEU CB C 43.6 0.3 1 586 70 70 LEU CD1 C 23.2 0.3 1 587 70 70 LEU CD2 C 26.6 0.3 1 588 70 70 LEU CG C 27.1 0.3 1 589 70 70 LEU N N 124.7 0.3 1 590 71 71 VAL H H 9.70 0.02 1 591 71 71 VAL HA H 4.14 0.02 1 592 71 71 VAL HB H 1.73 0.02 1 593 71 71 VAL HG1 H 0.91 0.02 1 594 71 71 VAL HG2 H 0.29 0.02 1 595 71 71 VAL CA C 59.6 0.3 1 596 71 71 VAL CB C 34.0 0.3 1 597 71 71 VAL CG1 C 21.6 0.3 1 598 71 71 VAL CG2 C 21.1 0.3 1 599 71 71 VAL N N 125.8 0.3 1 600 72 72 PRO HA H 4.17 0.02 1 601 72 72 PRO HB2 H 2.00 0.02 2 602 72 72 PRO HB3 H 2.21 0.02 2 603 72 72 PRO HD2 H 3.70 0.02 2 604 72 72 PRO HD3 H 3.83 0.02 2 605 72 72 PRO HG2 H 1.92 0.02 2 606 72 72 PRO HG3 H 2.08 0.02 2 607 72 72 PRO C C 176.2 0.3 1 608 72 72 PRO CA C 64.1 0.3 1 609 72 72 PRO CB C 32.2 0.3 1 610 72 72 PRO CD C 51.2 0.3 1 611 72 72 PRO CG C 27.8 0.3 1 612 73 73 GLY H H 8.50 0.02 1 613 73 73 GLY HA2 H 3.86 0.02 2 614 73 73 GLY HA3 H 4.55 0.02 2 615 73 73 GLY CA C 45.7 0.3 1 616 73 73 GLY N N 112.2 0.3 1 617 74 74 ILE H H 8.36 0.02 1 618 74 74 ILE HA H 4.58 0.02 1 619 74 74 ILE HB H 2.00 0.02 1 620 74 74 ILE HD1 H 1.03 0.02 1 621 74 74 ILE HG12 H 1.30 0.02 2 622 74 74 ILE HG13 H 1.62 0.02 2 623 74 74 ILE HG2 H 0.88 0.02 1 624 74 74 ILE C C 175.7 0.3 1 625 74 74 ILE CA C 62.7 0.3 1 626 74 74 ILE CB C 38.4 0.3 1 627 74 74 ILE CD1 C 12.0 0.3 1 628 74 74 ILE CG1 C 28.3 0.3 1 629 74 74 ILE CG2 C 18.1 0.3 1 630 74 74 ILE N N 120.2 0.3 1 631 75 75 ASN H H 8.47 0.02 1 632 75 75 ASN HA H 4.97 0.02 1 633 75 75 ASN HB2 H 2.89 0.02 2 634 75 75 ASN HB3 H 3.47 0.02 2 635 75 75 ASN HD21 H 8.72 0.02 1 636 75 75 ASN C C 172.9 0.3 1 637 75 75 ASN CA C 52.6 0.3 1 638 75 75 ASN CB C 38.6 0.3 1 639 75 75 ASN N N 116.4 0.3 1 640 75 75 ASN ND2 N 112.4 0.3 1 641 76 76 ALA H H 7.25 0.02 1 642 76 76 ALA HA H 5.51 0.02 1 643 76 76 ALA HB H 1.07 0.02 1 644 76 76 ALA C C 176.2 0.3 1 645 76 76 ALA CA C 50.4 0.3 1 646 76 76 ALA CB C 23.2 0.3 1 647 76 76 ALA N N 117.4 0.3 1 648 77 77 ARG H H 8.85 0.02 1 649 77 77 ARG HA H 4.95 0.02 1 650 77 77 ARG HB2 H 1.73 0.02 2 651 77 77 ARG HB3 H 1.84 0.02 2 652 77 77 ARG HD2 H 3.24 0.02 2 653 77 77 ARG HD3 H 3.31 0.02 2 654 77 77 ARG HG2 H 1.58 0.02 2 655 77 77 ARG HG3 H 1.74 0.02 2 656 77 77 ARG CA C 54.8 0.3 1 657 77 77 ARG CB C 33.7 0.3 1 658 77 77 ARG CD C 43.8 0.3 1 659 77 77 ARG CG C 27.6 0.3 1 660 77 77 ARG N N 123.0 0.3 1 661 78 78 VAL H H 8.92 0.02 1 662 78 78 VAL HA H 4.73 0.02 1 663 78 78 VAL HB H 2.22 0.02 1 664 78 78 VAL HG1 H 0.84 0.02 1 665 78 78 VAL HG2 H 1.08 0.02 1 666 78 78 VAL CA C 61.4 0.3 1 667 78 78 VAL CB C 34.4 0.3 1 668 78 78 VAL CG1 C 21.4 0.3 1 669 78 78 VAL CG2 C 21.8 0.3 1 670 78 78 VAL N N 127.4 0.3 1 671 79 79 ARG H H 9.00 0.02 1 672 79 79 ARG HA H 4.75 0.02 1 673 79 79 ARG HB3 H 1.99 0.02 1 674 79 79 ARG HD2 H 3.23 0.02 2 675 79 79 ARG HD3 H 3.29 0.02 2 676 79 79 ARG HG2 H 1.56 0.02 2 677 79 79 ARG HG3 H 1.73 0.02 2 678 79 79 ARG CA C 54.4 0.3 1 679 79 79 ARG CB C 34.3 0.3 1 680 79 79 ARG CD C 43.8 0.3 1 681 79 79 ARG CG C 27.7 0.3 1 682 79 79 ARG N N 126.4 0.3 1 683 80 80 LEU H H 8.48 0.02 1 684 80 80 LEU HA H 4.69 0.02 1 685 80 80 LEU HB2 H 1.36 0.02 2 686 80 80 LEU HB3 H 1.58 0.02 2 687 80 80 LEU HD1 H 0.60 0.02 1 688 80 80 LEU HD2 H 0.50 0.02 1 689 80 80 LEU HG H 1.26 0.02 1 690 80 80 LEU CA C 54.6 0.3 1 691 80 80 LEU CB C 43.5 0.3 1 692 80 80 LEU CD1 C 25.3 0.3 1 693 80 80 LEU CD2 C 24.0 0.3 1 694 80 80 LEU CG C 28.2 0.3 1 695 80 80 LEU N N 124.7 0.3 1 696 81 81 ARG H H 8.80 0.02 1 697 81 81 ARG HA H 4.54 0.02 1 698 81 81 ARG HB2 H 1.28 0.02 1 699 81 81 ARG HD2 H 3.17 0.02 1 700 81 81 ARG HG2 H 1.63 0.02 1 701 81 81 ARG CA C 54.6 0.3 1 702 81 81 ARG CB C 31.6 0.3 1 703 81 81 ARG CD C 43.6 0.3 1 704 81 81 ARG CG C 27.5 0.3 1 705 81 81 ARG N N 126.1 0.3 1 706 86 86 PRO HA H 4.70 0.02 1 707 86 86 PRO HB2 H 2.18 0.02 2 708 86 86 PRO HB3 H 2.40 0.02 2 709 86 86 PRO HD2 H 3.55 0.02 2 710 86 86 PRO HD3 H 3.64 0.02 2 711 86 86 PRO HG3 H 1.93 0.02 1 712 86 86 PRO C C 176.4 0.3 1 713 86 86 PRO CA C 64.0 0.3 1 714 86 86 PRO CB C 32.6 0.3 1 715 86 86 PRO CD C 51.2 0.3 1 716 87 87 HIS H H 8.56 0.02 1 717 87 87 HIS HA H 5.14 0.02 1 718 87 87 HIS HB2 H 3.00 0.02 2 719 87 87 HIS HB3 H 3.16 0.02 2 720 87 87 HIS C C 172.6 0.3 1 721 87 87 HIS CA C 56.0 0.3 1 722 87 87 HIS CB C 32.4 0.3 1 723 87 87 HIS N N 118.7 0.3 1 724 88 88 ILE H H 9.25 0.02 1 725 88 88 ILE HA H 4.71 0.02 1 726 88 88 ILE HB H 1.77 0.02 1 727 88 88 ILE HD1 H 0.81 0.02 1 728 88 88 ILE HG12 H 1.10 0.02 2 729 88 88 ILE HG13 H 1.58 0.02 2 730 88 88 ILE HG2 H 0.86 0.02 1 731 88 88 ILE CA C 60.2 0.3 1 732 88 88 ILE CB C 40.6 0.3 1 733 88 88 ILE CD1 C 13.3 0.3 1 734 88 88 ILE CG1 C 28.4 0.3 1 735 88 88 ILE CG2 C 18.3 0.3 1 736 88 88 ILE N N 120.6 0.3 1 737 89 89 VAL H H 9.05 0.02 1 738 89 89 VAL HA H 4.80 0.02 1 739 89 89 VAL HB H 1.99 0.02 1 740 89 89 VAL HG1 H 1.00 0.02 1 741 89 89 VAL HG2 H 0.92 0.02 1 742 89 89 VAL C C 175.0 0.3 1 743 89 89 VAL CA C 61.4 0.3 1 744 89 89 VAL CB C 34.4 0.3 1 745 89 89 VAL CG1 C 22.5 0.3 1 746 89 89 VAL CG2 C 22.1 0.3 1 747 90 90 VAL H H 9.34 0.02 1 748 90 90 VAL HA H 5.16 0.02 1 749 90 90 VAL HB H 1.99 0.02 1 750 90 90 VAL HG1 H 0.87 0.02 1 751 90 90 VAL HG2 H 0.91 0.02 1 752 90 90 VAL C C 173.6 0.3 1 753 90 90 VAL CA C 61.4 0.3 1 754 90 90 VAL CB C 34.1 0.3 1 755 90 90 VAL CG1 C 21.5 0.3 1 756 90 90 VAL CG2 C 21.4 0.3 1 757 90 90 VAL N N 128.0 0.3 1 758 91 91 LYS H H 9.03 0.02 1 759 91 91 LYS HA H 5.16 0.02 1 760 91 91 LYS HB2 H 1.53 0.02 2 761 91 91 LYS HB3 H 1.79 0.02 2 762 91 91 LYS HD3 H 1.56 0.02 1 763 91 91 LYS HE3 H 2.93 0.02 1 764 91 91 LYS HG2 H 1.01 0.02 2 765 91 91 LYS HG3 H 1.16 0.02 2 766 91 91 LYS C C 175.3 0.3 1 767 91 91 LYS CA C 54.1 0.3 1 768 91 91 LYS CB C 36.6 0.3 1 769 91 91 LYS CD C 30.6 0.3 1 770 91 91 LYS CE C 42.8 0.3 1 771 91 91 LYS CG C 25.9 0.3 1 772 91 91 LYS N N 128.1 0.3 1 773 92 92 CYS H H 9.05 0.02 1 774 92 92 CYS HA H 4.95 0.02 1 775 92 92 CYS HB2 H 2.83 0.02 2 776 92 92 CYS HB3 H 2.87 0.02 2 777 92 92 CYS C C 177.3 0.3 1 778 92 92 CYS CA C 59.6 0.3 1 779 92 92 CYS CB C 32.6 0.3 1 780 92 92 CYS N N 129.9 0.3 1 781 93 93 LEU H H 8.91 0.02 1 782 93 93 LEU HA H 4.48 0.02 1 783 93 93 LEU HB2 H 1.54 0.02 2 784 93 93 LEU HB3 H 1.71 0.02 2 785 93 93 LEU HD1 H 0.80 0.02 1 786 93 93 LEU HD2 H 0.76 0.02 1 787 93 93 LEU HG H 1.43 0.02 1 788 93 93 LEU C C 178.1 0.3 1 789 93 93 LEU CA C 55.3 0.3 1 790 93 93 LEU CB C 40.5 0.3 1 791 93 93 LEU CD1 C 25.4 0.3 1 792 93 93 LEU CD2 C 22.0 0.3 1 793 93 93 LEU CG C 27.5 0.3 1 794 93 93 LEU N N 127.3 0.3 1 795 94 94 GLU H H 9.46 0.02 1 796 94 94 GLU HA H 4.42 0.02 1 797 94 94 GLU HB2 H 1.88 0.02 2 798 94 94 GLU HB3 H 2.14 0.02 2 799 94 94 GLU HG2 H 2.34 0.02 2 800 94 94 GLU HG3 H 2.47 0.02 2 801 94 94 GLU C C 178.4 0.3 1 802 94 94 GLU CA C 59.7 0.3 1 803 94 94 GLU CB C 29.9 0.3 1 804 94 94 GLU CG C 36.8 0.3 1 805 94 94 GLU N N 122.9 0.3 1 806 95 95 CYS H H 9.11 0.02 1 807 95 95 CYS HA H 5.14 0.02 1 808 95 95 CYS HB2 H 2.58 0.02 2 809 95 95 CYS HB3 H 3.28 0.02 2 810 95 95 CYS C C 176.9 0.3 1 811 95 95 CYS CA C 58.9 0.3 1 812 95 95 CYS CB C 33.6 0.3 1 813 95 95 CYS N N 119.2 0.3 1 814 96 96 GLY H H 8.00 0.02 1 815 96 96 GLY HA2 H 3.85 0.02 1 816 96 96 GLY C C 174.1 0.3 1 817 96 96 GLY CA C 46.5 0.3 1 818 96 96 GLY N N 115.3 0.3 1 819 97 97 HIS H H 9.31 0.02 1 820 97 97 HIS HA H 4.50 0.02 1 821 97 97 HIS HB2 H 3.13 0.02 2 822 97 97 HIS HB3 H 3.33 0.02 2 823 97 97 HIS C C 173.2 0.3 1 824 97 97 HIS CA C 58.6 0.3 1 825 97 97 HIS CB C 33.0 0.3 1 826 97 97 HIS N N 125.3 0.3 1 827 98 98 ILE H H 6.89 0.02 1 828 98 98 ILE HA H 4.76 0.02 1 829 98 98 ILE HB H 1.55 0.02 1 830 98 98 ILE HD1 H 0.86 0.02 1 831 98 98 ILE HG12 H 0.93 0.02 2 832 98 98 ILE HG13 H 1.75 0.02 2 833 98 98 ILE HG2 H 0.71 0.02 1 834 98 98 ILE C C 175.0 0.3 1 835 98 98 ILE CA C 60.0 0.3 1 836 98 98 ILE CB C 40.2 0.3 1 837 98 98 ILE CD1 C 13.4 0.3 1 838 98 98 ILE CG1 C 28.4 0.3 1 839 98 98 ILE CG2 C 18.3 0.3 1 840 98 98 ILE N N 123.6 0.3 1 841 99 99 MET H H 9.05 0.02 1 842 99 99 MET HA H 4.63 0.02 1 843 99 99 MET HB2 H 2.62 0.02 2 844 99 99 MET HB3 H 2.74 0.02 2 845 99 99 MET HE H 2.21 0.02 1 846 99 99 MET HG2 H 2.99 0.02 2 847 99 99 MET HG3 H 3.12 0.02 2 848 99 99 MET C C 173.1 0.3 1 849 99 99 MET CA C 54.4 0.3 1 850 99 99 MET CB C 37.9 0.3 1 851 99 99 MET CE C 17.7 0.3 1 852 99 99 MET CG C 33.2 0.3 1 853 99 99 MET N N 126.4 0.3 1 854 100 100 ARG H H 7.93 0.02 1 855 100 100 ARG HA H 5.37 0.02 1 856 100 100 ARG HB2 H 1.76 0.02 2 857 100 100 ARG HB3 H 1.84 0.02 2 858 100 100 ARG HD3 H 2.87 0.02 1 859 100 100 ARG HG2 H 1.43 0.02 2 860 100 100 ARG HG3 H 1.50 0.02 2 861 100 100 ARG C C 175.2 0.3 1 862 100 100 ARG CA C 54.7 0.3 1 863 100 100 ARG CB C 33.6 0.3 1 864 100 100 ARG CD C 43.5 0.3 1 865 100 100 ARG CG C 28.3 0.3 1 866 100 100 ARG N N 120.2 0.3 1 867 101 101 TYR H H 9.11 0.02 1 868 101 101 TYR HA H 5.13 0.02 1 869 101 101 TYR HB2 H 2.58 0.02 2 870 101 101 TYR HB3 H 3.21 0.02 2 871 101 101 TYR HD1 H 7.04 0.02 1 872 101 101 TYR HD2 H 7.04 0.02 1 873 101 101 TYR HE1 H 6.73 0.02 1 874 101 101 TYR HE2 H 6.73 0.02 1 875 101 101 TYR CA C 55.3 0.3 1 876 101 101 TYR CB C 40.9 0.3 1 877 101 101 TYR CD1 C 134.5 0.3 1 878 101 101 TYR CD2 C 134.5 0.3 1 879 101 101 TYR CE1 C 119.1 0.3 1 880 101 101 TYR CE2 C 119.1 0.3 1 881 101 101 TYR N N 121.1 0.3 1 882 122 122 PRO HA H 4.42 0.02 1 883 122 122 PRO HB2 H 1.98 0.02 2 884 122 122 PRO HB3 H 2.24 0.02 2 885 122 122 PRO C C 175.6 0.3 1 886 122 122 PRO CA C 63.7 0.3 1 887 122 122 PRO CB C 32.8 0.3 1 888 122 122 PRO CD C 51.7 0.3 1 889 122 122 PRO CG C 27.8 0.3 1 890 123 123 ARG H H 7.79 0.02 1 891 123 123 ARG HA H 4.20 0.02 1 892 123 123 ARG HB2 H 1.74 0.02 2 893 123 123 ARG HB3 H 1.91 0.02 2 894 123 123 ARG HD3 H 3.25 0.02 1 895 123 123 ARG HG2 H 1.37 0.02 2 896 123 123 ARG HG3 H 1.65 0.02 2 897 123 123 ARG CA C 57.9 0.3 1 898 123 123 ARG CB C 32.4 0.3 1 899 123 123 ARG CD C 44.3 0.3 1 900 123 123 ARG CG C 27.9 0.3 1 901 123 123 ARG N N 126.3 0.3 1 stop_ save_