data_16774 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the Mycobacterium tuberculosis protein Rv0543c, a member of the DUF3349 superfamily. Seattle Structural Genomics Center for Infectious Disease (SSGCID) target MytuD.17112.a ; _BMRB_accession_number 16774 _BMRB_flat_file_name bmr16774.str _Entry_type original _Submission_date 2010-03-12 _Accession_date 2010-03-12 _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 Buchko Garry W. . 2 Kim Chang Y. . 3 Thomas Terwilliger C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 547 "13C chemical shifts" 418 "15N chemical shifts" 94 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-01 update BMRB 'update entry citation' 2010-06-03 update BMRB 'edit assembly name' 2010-05-06 update author 'update entry title' 2010-03-22 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Inaugural structure from the DUF3349 superfamily of proteins, Mycobacterium tuberculosis Rv0543c.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21144816 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Buchko Garry W. . 2 Phan Isabelle . . 3 Myler Peter J. . 4 Terwilliger Thomas C. . 5 Kim Chang-Yub . . stop_ _Journal_abbreviation 'Arch. Biochem. Biophys.' _Journal_name_full 'Archives of biochemistry and biophysics' _Journal_volume 506 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 150 _Page_last 156 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Rv0543c _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Rv0543c $Rv0543c 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_Rv0543c _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Rv0543c _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 103 _Mol_residue_sequence ; GSHMNRFLTSIVAWLRAGYP EGIPPTDSFAVLALLCRRLS HDEVKAVANELMRLGDFDQI DIGVVITHFTDELPSPEDVE RVRARLAAQGWPLDDVRDRE EHA ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 HIS 4 MET 5 ASN 6 ARG 7 PHE 8 LEU 9 THR 10 SER 11 ILE 12 VAL 13 ALA 14 TRP 15 LEU 16 ARG 17 ALA 18 GLY 19 TYR 20 PRO 21 GLU 22 GLY 23 ILE 24 PRO 25 PRO 26 THR 27 ASP 28 SER 29 PHE 30 ALA 31 VAL 32 LEU 33 ALA 34 LEU 35 LEU 36 CYS 37 ARG 38 ARG 39 LEU 40 SER 41 HIS 42 ASP 43 GLU 44 VAL 45 LYS 46 ALA 47 VAL 48 ALA 49 ASN 50 GLU 51 LEU 52 MET 53 ARG 54 LEU 55 GLY 56 ASP 57 PHE 58 ASP 59 GLN 60 ILE 61 ASP 62 ILE 63 GLY 64 VAL 65 VAL 66 ILE 67 THR 68 HIS 69 PHE 70 THR 71 ASP 72 GLU 73 LEU 74 PRO 75 SER 76 PRO 77 GLU 78 ASP 79 VAL 80 GLU 81 ARG 82 VAL 83 ARG 84 ALA 85 ARG 86 LEU 87 ALA 88 ALA 89 GLN 90 GLY 91 TRP 92 PRO 93 LEU 94 ASP 95 ASP 96 VAL 97 ARG 98 ASP 99 ARG 100 GLU 101 GLU 102 HIS 103 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-28 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 2KVC "Solution Structure Of The Mycobacterium Tuberculosis Protein Rv0543c, A Member Of The Duf3349 Superfamily. Seattle Structural G" 100.00 103 100.00 100.00 1.08e-67 DBJ BAH24852 "hypothetical protein JTY_0557 [Mycobacterium bovis BCG str. Tokyo 172]" 97.09 100 100.00 100.00 5.04e-65 DBJ BAL64411 "hypothetical protein ERDMAN_0595 [Mycobacterium tuberculosis str. Erdman = ATCC 35801]" 97.09 100 100.00 100.00 5.04e-65 DBJ BAQ04425 "hypothetical protein KURONO_0605 [Mycobacterium tuberculosis str. Kurono]" 97.09 100 100.00 100.00 5.04e-65 DBJ GAA44326 "hypothetical protein NCGM2209_0928 [Mycobacterium tuberculosis NCGM2209]" 97.09 100 100.00 100.00 5.04e-65 EMBL CAL70572 "Conserved hypothetical protein [Mycobacterium bovis BCG str. Pasteur 1173P2]" 97.09 100 100.00 100.00 5.04e-65 EMBL CCC25622 "conserved hypothetical protein [Mycobacterium africanum GM041182]" 97.09 100 100.00 100.00 5.04e-65 EMBL CCC42886 "conserved hypothetical protein [Mycobacterium canettii CIPT 140010059]" 97.09 100 100.00 100.00 5.04e-65 EMBL CCC63147 "conserved hypothetical protein [Mycobacterium bovis BCG str. Moreau RDJ]" 97.09 100 100.00 100.00 5.04e-65 EMBL CCE36083 "unnamed protein product [Mycobacterium tuberculosis UT205]" 97.09 100 100.00 100.00 5.04e-65 GB ABQ72273 "hypothetical protein MRA_0550 [Mycobacterium tuberculosis H37Ra]" 97.09 100 100.00 100.00 5.04e-65 GB ABR04897 "conserved hypothetical protein [Mycobacterium tuberculosis F11]" 97.09 100 100.00 100.00 5.04e-65 GB ACT23581 "conserved hypothetical protein [Mycobacterium tuberculosis KZN 1435]" 97.09 100 100.00 100.00 5.04e-65 GB AEB02684 "conserved hypothetical protein [Mycobacterium tuberculosis KZN 4207]" 97.09 100 100.00 100.00 5.04e-65 GB AEJ45701 "Chain A, Solution Structure Of the member Of The Duf3349 Superfamily [Mycobacterium tuberculosis CCDC5079]" 97.09 100 100.00 100.00 5.04e-65 REF NP_215057 "hypothetical protein Rv0543c [Mycobacterium tuberculosis H37Rv]" 97.09 100 100.00 100.00 5.04e-65 REF NP_854218 "hypothetical protein Mb0557c [Mycobacterium bovis AF2122/97]" 97.09 100 100.00 100.00 5.04e-65 REF WP_003402896 "MULTISPECIES: hypothetical protein [Mycobacterium]" 97.09 100 100.00 100.00 5.04e-65 REF WP_003909241 "MULTISPECIES: hypothetical protein [Mycobacterium tuberculosis complex]" 97.09 100 99.00 99.00 4.77e-64 REF WP_024456652 "hypothetical protein [Mycobacterium bovis]" 97.09 100 99.00 99.00 6.69e-64 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $Rv0543c 'Mycobacterium tuberculosis' 1773 Bacteria . Mycobacterium tuberculosis H37Rv Rv0543c 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 $Rv0543c 'recombinant technology' . Escherichia coli BL21PRO pET28b 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 $Rv0543c 1-2 mM 'natural abundance' 'sodium chloride' 300 mM 'natural abundance' TRIS 20 mM 'natural abundance' DTT 1 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Rv0543c 1-2 mM 'natural abundance' 'sodium chloride' 300 mM 'natural abundance' TRIS 20 mM 'natural abundance' DTT 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_Felix _Saveframe_category software _Name FELIX _Version 2007 loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.115 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _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_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_C(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(COCA)CB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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_2D_1H-15N_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 300 2 mM pH 7.0 0.2 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 . 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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_ _Software_label $SPARKY stop_ loop_ _Experiment_label '3D C(CO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY' 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 Rv0543c _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLY H H 8.50 0.02 1 2 1 1 GLY HA2 H 4.02 0.02 2 3 1 1 GLY HA3 H 4.02 0.02 2 4 1 1 GLY CA C 45.3 0.2 1 5 2 2 SER H H 7.98 0.02 1 6 2 2 SER HA H 4.34 0.02 1 7 2 2 SER HB2 H 3.91 0.02 2 8 2 2 SER HB3 H 3.91 0.02 2 9 2 2 SER C C 173.5 0.2 1 10 2 2 SER CA C 60.0 0.2 1 11 2 2 SER CB C 64.9 0.2 1 12 2 2 SER N N 121.3 0.2 1 13 3 3 HIS HA H 4.14 0.02 1 14 3 3 HIS HB2 H 3.13 0.02 2 15 3 3 HIS HB3 H 2.87 0.02 2 16 3 3 HIS HD2 H 6.94 0.02 1 17 3 3 HIS C C 177.0 0.2 1 18 3 3 HIS CB C 31.9 0.2 1 19 3 3 HIS CD2 C 117.7 0.2 1 20 4 4 MET H H 8.24 0.02 1 21 4 4 MET HA H 4.53 0.02 1 22 4 4 MET HB2 H 2.46 0.02 2 23 4 4 MET HB3 H 2.46 0.02 2 24 4 4 MET HE H 1.90 0.02 1 25 4 4 MET CA C 58.3 0.2 1 26 4 4 MET CB C 32.2 0.2 1 27 4 4 MET CE C 17.1 0.2 1 28 4 4 MET N N 121.1 0.2 1 29 5 5 ASN H H 7.92 0.02 1 30 5 5 ASN HA H 4.67 0.02 1 31 5 5 ASN HB2 H 3.47 0.02 2 32 5 5 ASN HB3 H 3.00 0.02 2 33 5 5 ASN HD21 H 7.73 0.02 2 34 5 5 ASN HD22 H 7.07 0.02 2 35 5 5 ASN CA C 56.3 0.2 1 36 5 5 ASN CB C 38.8 0.2 1 37 5 5 ASN N N 119.6 0.2 1 38 5 5 ASN ND2 N 112.4 0.2 1 39 6 6 ARG HA H 4.04 0.02 1 40 6 6 ARG HB2 H 2.00 0.02 2 41 6 6 ARG HB3 H 2.00 0.02 2 42 6 6 ARG HD2 H 3.27 0.02 2 43 6 6 ARG HD3 H 3.27 0.02 2 44 6 6 ARG HG2 H 1.83 0.02 2 45 6 6 ARG HG3 H 1.72 0.02 2 46 6 6 ARG C C 178.5 0.2 1 47 6 6 ARG CA C 60.1 0.2 1 48 6 6 ARG CB C 29.9 0.2 1 49 6 6 ARG CD C 43.3 0.2 1 50 6 6 ARG CG C 27.1 0.2 1 51 7 7 PHE H H 8.57 0.02 1 52 7 7 PHE HA H 4.42 0.02 1 53 7 7 PHE HB2 H 3.38 0.02 2 54 7 7 PHE HB3 H 3.02 0.02 2 55 7 7 PHE HD1 H 7.19 0.02 3 56 7 7 PHE HD2 H 7.19 0.02 3 57 7 7 PHE HE1 H 7.19 0.02 3 58 7 7 PHE HE2 H 7.19 0.02 3 59 7 7 PHE C C 178.2 0.2 1 60 7 7 PHE CA C 60.8 0.2 1 61 7 7 PHE CB C 39.1 0.2 1 62 7 7 PHE CD1 C 131.6 0.2 3 63 7 7 PHE CD2 C 131.6 0.2 3 64 7 7 PHE CE1 C 131.6 0.2 3 65 7 7 PHE CE2 C 131.6 0.2 3 66 7 7 PHE CZ C 131.6 0.2 1 67 7 7 PHE N N 122.0 0.2 1 68 8 8 LEU H H 8.97 0.02 1 69 8 8 LEU HA H 3.72 0.02 1 70 8 8 LEU HB2 H 1.82 0.02 2 71 8 8 LEU HB3 H 1.37 0.02 2 72 8 8 LEU HD1 H 1.15 0.02 2 73 8 8 LEU HD2 H 0.85 0.02 2 74 8 8 LEU HG H 2.22 0.02 1 75 8 8 LEU C C 179.4 0.2 1 76 8 8 LEU CA C 58.2 0.2 1 77 8 8 LEU CB C 41.2 0.2 1 78 8 8 LEU CD1 C 26.5 0.2 2 79 8 8 LEU CD2 C 26.1 0.2 2 80 8 8 LEU CG C 26.8 0.2 1 81 8 8 LEU N N 119.6 0.2 1 82 9 9 THR H H 8.55 0.02 1 83 9 9 THR HA H 3.79 0.02 1 84 9 9 THR HB H 4.31 0.02 1 85 9 9 THR HG2 H 1.27 0.02 1 86 9 9 THR C C 176.9 0.2 1 87 9 9 THR CA C 67.9 0.2 1 88 9 9 THR CB C 68.6 0.2 1 89 9 9 THR CG2 C 21.5 0.2 1 90 9 9 THR N N 116.4 0.2 1 91 10 10 SER H H 8.09 0.02 1 92 10 10 SER HA H 4.37 0.02 1 93 10 10 SER HB2 H 3.98 0.02 2 94 10 10 SER HB3 H 3.98 0.02 2 95 10 10 SER C C 176.5 0.2 1 96 10 10 SER CA C 61.7 0.2 1 97 10 10 SER CB C 62.4 0.2 1 98 10 10 SER N N 119.7 0.2 1 99 11 11 ILE H H 7.53 0.02 1 100 11 11 ILE HA H 3.86 0.02 1 101 11 11 ILE HB H 2.14 0.02 1 102 11 11 ILE HD1 H 0.07 0.02 1 103 11 11 ILE HG12 H 0.87 0.02 2 104 11 11 ILE HG13 H 0.81 0.02 2 105 11 11 ILE HG2 H 0.96 0.02 1 106 11 11 ILE C C 177.7 0.2 1 107 11 11 ILE CA C 63.4 0.2 1 108 11 11 ILE CB C 35.7 0.2 1 109 11 11 ILE CD1 C 10.9 0.2 1 110 11 11 ILE CG1 C 27.6 0.2 1 111 11 11 ILE CG2 C 18.4 0.2 1 112 11 11 ILE N N 125.2 0.2 1 113 12 12 VAL H H 8.17 0.02 1 114 12 12 VAL HA H 3.45 0.02 1 115 12 12 VAL HB H 2.33 0.02 1 116 12 12 VAL HG1 H 1.13 0.02 1 117 12 12 VAL HG2 H 0.94 0.02 1 118 12 12 VAL C C 177.1 0.2 1 119 12 12 VAL CA C 68.0 0.2 1 120 12 12 VAL CB C 31.7 0.2 1 121 12 12 VAL CG1 C 24.6 0.2 1 122 12 12 VAL CG2 C 21.2 0.2 1 123 12 12 VAL N N 121.1 0.2 1 124 13 13 ALA H H 8.06 0.02 1 125 13 13 ALA HA H 4.08 0.02 1 126 13 13 ALA HB H 1.53 0.02 1 127 13 13 ALA CA C 55.4 0.2 1 128 13 13 ALA CB C 18.1 0.2 1 129 13 13 ALA N N 119.3 0.2 1 130 14 14 TRP H H 7.96 0.02 1 131 14 14 TRP HA H 4.58 0.02 1 132 14 14 TRP HB2 H 3.62 0.02 1 133 14 14 TRP HB3 H 3.28 0.02 1 134 14 14 TRP HD1 H 7.13 0.02 1 135 14 14 TRP HE1 H 9.48 0.02 1 136 14 14 TRP HE3 H 7.68 0.02 1 137 14 14 TRP HH2 H 6.16 0.02 1 138 14 14 TRP HZ2 H 7.18 0.02 1 139 14 14 TRP HZ3 H 6.50 0.02 1 140 14 14 TRP C C 177.9 0.2 1 141 14 14 TRP CA C 59.6 0.2 1 142 14 14 TRP CB C 28.5 0.2 1 143 14 14 TRP CD1 C 127.0 0.2 1 144 14 14 TRP CE3 C 120.2 0.2 1 145 14 14 TRP CH2 C 123.0 0.2 1 146 14 14 TRP CZ2 C 115.9 0.2 1 147 14 14 TRP CZ3 C 120.3 0.2 1 148 14 14 TRP N N 122.2 0.2 1 149 14 14 TRP NE1 N 131.7 0.2 1 150 15 15 LEU H H 8.45 0.02 1 151 15 15 LEU HA H 3.60 0.02 1 152 15 15 LEU HB2 H 2.11 0.02 1 153 15 15 LEU HB3 H 1.15 0.02 1 154 15 15 LEU HD1 H 0.54 0.02 2 155 15 15 LEU HD2 H 0.54 0.02 2 156 15 15 LEU HG H 0.78 0.02 1 157 15 15 LEU C C 179.0 0.2 1 158 15 15 LEU CA C 58.4 0.2 1 159 15 15 LEU CB C 42.1 0.2 1 160 15 15 LEU CD1 C 25.0 0.2 1 161 15 15 LEU CD2 C 25.0 0.2 1 162 15 15 LEU CG C 28.0 0.2 1 163 15 15 LEU N N 121.1 0.2 1 164 16 16 ARG H H 8.21 0.02 1 165 16 16 ARG HA H 3.93 0.02 1 166 16 16 ARG HB2 H 1.99 0.02 2 167 16 16 ARG HB3 H 1.99 0.02 2 168 16 16 ARG HD2 H 3.10 0.02 1 169 16 16 ARG HD3 H 3.10 0.02 1 170 16 16 ARG HG2 H 2.03 0.02 2 171 16 16 ARG HG3 H 2.03 0.02 2 172 16 16 ARG C C 178.5 0.2 1 173 16 16 ARG CA C 59.2 0.2 1 174 16 16 ARG CB C 30.0 0.2 1 175 16 16 ARG CD C 43.5 0.2 1 176 16 16 ARG CG C 28.4 0.2 1 177 16 16 ARG N N 116.3 0.2 1 178 17 17 ALA H H 7.95 0.02 1 179 17 17 ALA HA H 4.12 0.02 1 180 17 17 ALA HB H 1.56 0.02 1 181 17 17 ALA C C 180.1 0.2 1 182 17 17 ALA CA C 54.2 0.2 1 183 17 17 ALA CB C 17.7 0.2 1 184 17 17 ALA N N 120.9 0.2 1 185 18 18 GLY H H 7.68 0.02 1 186 18 18 GLY HA2 H 3.82 0.02 2 187 18 18 GLY HA3 H 3.24 0.02 2 188 18 18 GLY C C 173.2 0.2 1 189 18 18 GLY CA C 46.0 0.2 1 190 18 18 GLY N N 103.5 0.2 1 191 19 19 TYR H H 7.79 0.02 1 192 19 19 TYR HA H 4.86 0.02 1 193 19 19 TYR HB2 H 2.66 0.02 1 194 19 19 TYR HB3 H 2.56 0.02 1 195 19 19 TYR HD1 H 7.11 0.02 3 196 19 19 TYR HD2 H 7.11 0.02 3 197 19 19 TYR HE1 H 6.57 0.02 3 198 19 19 TYR HE2 H 6.57 0.02 3 199 19 19 TYR CA C 56.6 0.2 1 200 19 19 TYR CB C 37.8 0.2 1 201 19 19 TYR CD1 C 133.5 0.2 3 202 19 19 TYR CD2 C 133.5 0.2 3 203 19 19 TYR CE1 C 117.4 0.2 3 204 19 19 TYR CE2 C 117.4 0.2 3 205 19 19 TYR N N 120.1 0.2 1 206 20 20 PRO HA H 4.55 0.02 1 207 20 20 PRO HB2 H 2.37 0.02 2 208 20 20 PRO HB3 H 2.37 0.02 2 209 20 20 PRO HD2 H 3.49 0.02 2 210 20 20 PRO HD3 H 3.32 0.02 2 211 20 20 PRO HG2 H 2.01 0.02 1 212 20 20 PRO HG3 H 2.01 0.02 1 213 20 20 PRO C C 178.0 0.2 1 214 20 20 PRO CA C 64.9 0.2 1 215 20 20 PRO CB C 32.0 0.2 1 216 20 20 PRO CD C 50.1 0.2 1 217 20 20 PRO CG C 27.4 0.2 1 218 21 21 GLU H H 9.03 0.02 1 219 21 21 GLU HA H 4.65 0.02 1 220 21 21 GLU HB2 H 2.37 0.02 2 221 21 21 GLU HB3 H 1.98 0.02 2 222 21 21 GLU HG2 H 2.34 0.02 2 223 21 21 GLU HG3 H 2.23 0.02 2 224 21 21 GLU C C 176.4 0.2 1 225 21 21 GLU CA C 55.1 0.2 1 226 21 21 GLU CB C 29.6 0.2 1 227 21 21 GLU CG C 36.6 0.2 1 228 21 21 GLU N N 117.3 0.2 1 229 22 22 GLY H H 7.66 0.02 1 230 22 22 GLY HA2 H 4.57 0.02 2 231 22 22 GLY HA3 H 3.78 0.02 2 232 22 22 GLY CA C 43.8 0.2 1 233 22 22 GLY N N 109.2 0.2 1 234 23 23 ILE H H 8.72 0.02 1 235 23 23 ILE HA H 3.79 0.02 1 236 23 23 ILE HB H 1.69 0.02 1 237 23 23 ILE HD1 H 0.64 0.02 1 238 23 23 ILE HG12 H 1.34 0.02 2 239 23 23 ILE HG13 H 0.13 0.02 2 240 23 23 ILE HG2 H 0.30 0.02 1 241 23 23 ILE C C 173.1 0.2 1 242 23 23 ILE CA C 59.4 0.2 1 243 23 23 ILE CB C 37.7 0.2 1 244 23 23 ILE CD1 C 14.5 0.2 1 245 23 23 ILE CG1 C 27.7 0.2 1 246 23 23 ILE CG2 C 16.8 0.2 1 247 23 23 ILE N N 123.8 0.2 1 248 24 24 PRO HA H 4.80 0.02 1 249 24 24 PRO HB2 H 2.44 0.02 2 250 24 24 PRO HB3 H 1.97 0.02 2 251 24 24 PRO HD2 H 4.21 0.02 1 252 24 24 PRO HD3 H 3.66 0.02 1 253 24 24 PRO HG2 H 2.18 0.02 1 254 24 24 PRO HG3 H 1.90 0.02 1 255 24 24 PRO CA C 61.5 0.2 1 256 24 24 PRO CB C 31.4 0.2 1 257 24 24 PRO CD C 51.7 0.2 1 258 24 24 PRO CG C 27.1 0.2 1 259 25 25 PRO HA H 4.37 0.02 1 260 25 25 PRO HB2 H 2.39 0.02 2 261 25 25 PRO HB3 H 1.98 0.02 2 262 25 25 PRO HD2 H 3.85 0.02 1 263 25 25 PRO HD3 H 3.85 0.02 1 264 25 25 PRO HG2 H 2.11 0.02 2 265 25 25 PRO HG3 H 2.11 0.02 2 266 25 25 PRO C C 178.4 0.2 1 267 25 25 PRO CA C 64.9 0.2 1 268 25 25 PRO CB C 31.6 0.2 1 269 25 25 PRO CD C 50.6 0.2 1 270 25 25 PRO CG C 27.8 0.2 1 271 26 26 THR H H 7.13 0.02 1 272 26 26 THR HA H 4.12 0.02 1 273 26 26 THR HB H 4.33 0.02 1 274 26 26 THR HG2 H 1.31 0.02 1 275 26 26 THR C C 176.0 0.2 1 276 26 26 THR CA C 63.2 0.2 1 277 26 26 THR CB C 68.9 0.2 1 278 26 26 THR CG2 C 22.4 0.2 1 279 26 26 THR N N 104.8 0.2 1 280 27 27 ASP H H 8.10 0.02 1 281 27 27 ASP HB2 H 2.86 0.02 2 282 27 27 ASP HB3 H 2.39 0.02 2 283 27 27 ASP C C 175.8 0.2 1 284 27 27 ASP CA C 54.2 0.2 1 285 27 27 ASP CB C 41.4 0.2 1 286 27 27 ASP N N 121.4 0.2 1 287 28 28 SER H H 7.36 0.02 1 288 28 28 SER HB2 H 3.68 0.02 2 289 28 28 SER HB3 H 3.62 0.02 2 290 28 28 SER CA C 62.7 0.2 1 291 28 28 SER CB C 62.9 0.2 1 292 28 28 SER N N 115.9 0.2 1 293 29 29 PHE H H 8.59 0.02 1 294 29 29 PHE HA H 4.41 0.02 1 295 29 29 PHE HB2 H 3.36 0.02 2 296 29 29 PHE HB3 H 2.91 0.02 2 297 29 29 PHE HD1 H 7.22 0.02 3 298 29 29 PHE HD2 H 7.22 0.02 3 299 29 29 PHE HE1 H 7.44 0.02 3 300 29 29 PHE HE2 H 7.44 0.02 3 301 29 29 PHE CA C 60.2 0.2 1 302 29 29 PHE CB C 37.2 0.2 1 303 29 29 PHE CD1 C 129.9 0.2 3 304 29 29 PHE CD2 C 129.9 0.2 3 305 29 29 PHE CE1 C 132.1 0.2 3 306 29 29 PHE CE2 C 132.1 0.2 3 307 29 29 PHE N N 119.9 0.2 1 308 30 30 ALA H H 8.46 0.02 1 309 30 30 ALA HA H 3.91 0.02 1 310 30 30 ALA HB H 1.41 0.02 1 311 30 30 ALA C C 178.6 0.2 1 312 30 30 ALA CA C 55.5 0.2 1 313 30 30 ALA CB C 18.7 0.2 1 314 30 30 ALA N N 122.0 0.2 1 315 31 31 VAL H H 8.36 0.02 1 316 31 31 VAL HA H 3.55 0.02 1 317 31 31 VAL HB H 2.30 0.02 1 318 31 31 VAL HG1 H 1.06 0.02 1 319 31 31 VAL HG2 H 0.87 0.02 1 320 31 31 VAL C C 177.5 0.2 1 321 31 31 VAL CA C 67.5 0.2 1 322 31 31 VAL CB C 31.9 0.2 1 323 31 31 VAL CG1 C 24.5 0.2 2 324 31 31 VAL CG2 C 21.4 0.2 2 325 31 31 VAL N N 116.6 0.2 1 326 32 32 LEU H H 7.95 0.02 1 327 32 32 LEU HA H 4.03 0.02 1 328 32 32 LEU HB2 H 2.42 0.02 1 329 32 32 LEU HB3 H 1.44 0.02 1 330 32 32 LEU HD1 H 0.59 0.02 2 331 32 32 LEU HD2 H 0.59 0.02 2 332 32 32 LEU HG H 0.85 0.02 1 333 32 32 LEU C C 178.5 0.2 1 334 32 32 LEU CA C 58.4 0.2 1 335 32 32 LEU CB C 41.7 0.2 1 336 32 32 LEU CD1 C 21.9 0.2 1 337 32 32 LEU CD2 C 21.9 0.2 1 338 32 32 LEU CG C 26.2 0.2 1 339 32 32 LEU N N 116.8 0.2 1 340 33 33 ALA H H 8.85 0.02 1 341 33 33 ALA HA H 3.87 0.02 1 342 33 33 ALA HB H 0.97 0.02 1 343 33 33 ALA CA C 55.8 0.2 1 344 33 33 ALA CB C 17.9 0.2 1 345 33 33 ALA N N 122.7 0.2 1 346 34 34 LEU H H 8.16 0.02 1 347 34 34 LEU HA H 4.05 0.02 1 348 34 34 LEU HB2 H 2.06 0.02 1 349 34 34 LEU HB3 H 1.84 0.02 1 350 34 34 LEU HG H 1.10 0.02 1 351 34 34 LEU CA C 58.5 0.2 1 352 34 34 LEU CB C 42.2 0.2 1 353 34 34 LEU CG C 25.0 0.2 1 354 34 34 LEU N N 119.1 0.2 1 355 35 35 LEU H H 8.25 0.02 1 356 35 35 LEU HA H 4.11 0.02 1 357 35 35 LEU HB2 H 2.31 0.02 2 358 35 35 LEU HB3 H 1.51 0.02 2 359 35 35 LEU HD1 H 0.97 0.02 2 360 35 35 LEU HD2 H 0.97 0.02 2 361 35 35 LEU HG H 0.84 0.02 1 362 35 35 LEU C C 179.3 0.2 1 363 35 35 LEU CA C 58.4 0.2 1 364 35 35 LEU CB C 42.3 0.2 1 365 35 35 LEU CD1 C 22.5 0.2 2 366 35 35 LEU CD2 C 22.4 0.2 2 367 35 35 LEU CG C 25.5 0.2 1 368 35 35 LEU N N 117.1 0.2 1 369 36 36 CYS H H 8.58 0.02 1 370 36 36 CYS HA H 4.47 0.02 1 371 36 36 CYS HB2 H 3.34 0.02 1 372 36 36 CYS HB3 H 3.34 0.02 1 373 36 36 CYS C C 175.1 0.2 1 374 36 36 CYS CA C 62.8 0.2 1 375 36 36 CYS CB C 28.0 0.2 1 376 36 36 CYS N N 115.8 0.2 1 377 37 37 ARG H H 7.54 0.02 1 378 37 37 ARG HA H 4.33 0.02 1 379 37 37 ARG HB2 H 2.13 0.02 2 380 37 37 ARG HB3 H 2.13 0.02 2 381 37 37 ARG HD2 H 3.27 0.02 2 382 37 37 ARG HD3 H 3.27 0.02 2 383 37 37 ARG HG2 H 2.17 0.02 2 384 37 37 ARG HG3 H 1.88 0.02 2 385 37 37 ARG C C 177.2 0.2 1 386 37 37 ARG CA C 58.5 0.2 1 387 37 37 ARG CB C 30.6 0.2 1 388 37 37 ARG CD C 44.0 0.2 1 389 37 37 ARG CG C 27.5 0.2 1 390 37 37 ARG N N 116.7 0.2 1 391 38 38 ARG H H 7.40 0.02 1 392 38 38 ARG HA H 4.81 0.02 1 393 38 38 ARG HB2 H 2.05 0.02 2 394 38 38 ARG HB3 H 1.72 0.02 2 395 38 38 ARG HD2 H 3.36 0.02 2 396 38 38 ARG HD3 H 3.36 0.02 2 397 38 38 ARG HG2 H 1.77 0.02 2 398 38 38 ARG HG3 H 1.70 0.02 2 399 38 38 ARG C C 174.6 0.2 1 400 38 38 ARG CA C 54.5 0.2 1 401 38 38 ARG CB C 34.3 0.2 1 402 38 38 ARG CD C 42.3 0.2 1 403 38 38 ARG CG C 27.0 0.2 1 404 38 38 ARG N N 114.2 0.2 1 405 39 39 LEU H H 8.36 0.02 1 406 39 39 LEU HA H 4.80 0.02 1 407 39 39 LEU HB2 H 1.93 0.02 2 408 39 39 LEU HB3 H 1.76 0.02 2 409 39 39 LEU HD1 H 0.95 0.02 2 410 39 39 LEU HD2 H 0.95 0.02 2 411 39 39 LEU HG H 0.90 0.02 1 412 39 39 LEU C C 176.3 0.2 1 413 39 39 LEU CA C 53.7 0.2 1 414 39 39 LEU CB C 43.5 0.2 1 415 39 39 LEU CD1 C 23.9 0.2 2 416 39 39 LEU CD2 C 23.9 0.2 2 417 39 39 LEU CG C 25.9 0.2 1 418 39 39 LEU N N 120.8 0.2 1 419 40 40 SER H H 9.35 0.02 1 420 40 40 SER HA H 4.55 0.02 1 421 40 40 SER HB2 H 4.07 0.02 2 422 40 40 SER HB3 H 4.07 0.02 2 423 40 40 SER C C 175.4 0.2 1 424 40 40 SER CA C 57.3 0.2 1 425 40 40 SER CB C 65.4 0.2 1 426 40 40 SER N N 117.0 0.2 1 427 41 41 HIS H H 9.33 0.2 1 428 41 41 HIS HA H 4.28 0.02 1 429 41 41 HIS HB2 H 3.24 0.02 2 430 41 41 HIS HB3 H 3.04 0.02 2 431 41 41 HIS HD2 H 7.04 0.02 1 432 41 41 HIS C C 177.5 0.2 1 433 41 41 HIS CA C 59.7 0.2 1 434 41 41 HIS CB C 30.7 0.2 1 435 41 41 HIS CD2 C 119.9 0.2 1 436 41 41 HIS N N 121.1 0.2 1 437 42 42 ASP H H 8.60 0.02 1 438 42 42 ASP HA H 4.42 0.02 1 439 42 42 ASP HB2 H 2.65 0.02 2 440 42 42 ASP HB3 H 2.58 0.02 2 441 42 42 ASP C C 179.4 0.2 1 442 42 42 ASP CA C 57.8 0.2 1 443 42 42 ASP CB C 40.5 0.2 1 444 42 42 ASP N N 117.2 0.2 1 445 43 43 GLU H H 7.82 0.02 1 446 43 43 GLU HA H 4.06 0.02 1 447 43 43 GLU HB2 H 2.73 0.02 2 448 43 43 GLU HB3 H 1.99 0.02 2 449 43 43 GLU HG2 H 2.57 0.02 2 450 43 43 GLU HG3 H 2.36 0.02 2 451 43 43 GLU C C 178.0 0.2 1 452 43 43 GLU CA C 59.5 0.2 1 453 43 43 GLU CB C 31.1 0.2 1 454 43 43 GLU CG C 38.0 0.2 1 455 43 43 GLU N N 122.1 0.2 1 456 44 44 VAL H H 8.80 0.02 1 457 44 44 VAL HA H 3.27 0.02 1 458 44 44 VAL HB H 2.14 0.02 1 459 44 44 VAL HG1 H 1.21 0.02 1 460 44 44 VAL HG2 H 0.85 0.02 1 461 44 44 VAL C C 177.7 0.2 1 462 44 44 VAL CA C 67.9 0.2 1 463 44 44 VAL CB C 31.6 0.2 1 464 44 44 VAL CG1 C 25.0 0.2 1 465 44 44 VAL CG2 C 22.3 0.2 1 466 44 44 VAL N N 119.8 0.2 1 467 45 45 LYS H H 8.28 0.02 1 468 45 45 LYS HA H 3.69 0.02 1 469 45 45 LYS HB2 H 1.88 0.02 1 470 45 45 LYS HB3 H 1.84 0.02 1 471 45 45 LYS HG2 H 0.86 0.02 2 472 45 45 LYS HG3 H 0.86 0.02 2 473 45 45 LYS C C 177.7 0.2 1 474 45 45 LYS CA C 60.6 0.2 1 475 45 45 LYS CB C 32.3 0.2 1 476 45 45 LYS CG C 25.8 0.2 1 477 45 45 LYS N N 117.6 0.2 1 478 46 46 ALA H H 7.68 0.02 1 479 46 46 ALA HA H 4.16 0.02 1 480 46 46 ALA HB H 1.56 0.02 1 481 46 46 ALA CA C 55.4 0.2 1 482 46 46 ALA CB C 18.1 0.2 1 483 46 46 ALA N N 121.1 0.2 1 484 47 47 VAL H H 8.13 0.02 1 485 47 47 VAL HA H 3.34 0.02 1 486 47 47 VAL HB H 2.09 0.02 1 487 47 47 VAL HG1 H 1.03 0.02 2 488 47 47 VAL HG2 H 0.74 0.02 2 489 47 47 VAL C C 177.1 0.2 1 490 47 47 VAL CA C 66.6 0.2 1 491 47 47 VAL CB C 32.2 0.2 1 492 47 47 VAL CG1 C 23.9 0.2 2 493 47 47 VAL CG2 C 21.4 0.2 2 494 47 47 VAL N N 118.7 0.2 1 495 48 48 ALA H H 8.89 0.02 1 496 48 48 ALA HA H 3.63 0.02 1 497 48 48 ALA HB H 1.07 0.02 1 498 48 48 ALA C C 178.9 0.2 1 499 48 48 ALA CA C 55.3 0.2 1 500 48 48 ALA CB C 17.9 0.2 1 501 48 48 ALA N N 120.5 0.2 1 502 49 49 ASN H H 8.82 0.02 1 503 49 49 ASN HA H 4.61 0.02 1 504 49 49 ASN HB2 H 3.02 0.02 2 505 49 49 ASN HB3 H 2.77 0.02 2 506 49 49 ASN HD21 H 7.49 0.02 2 507 49 49 ASN HD22 H 6.83 0.02 2 508 49 49 ASN C C 178.3 0.2 1 509 49 49 ASN CA C 56.1 0.2 1 510 49 49 ASN CB C 38.1 0.2 1 511 49 49 ASN N N 116.0 0.2 1 512 49 49 ASN ND2 N 110.5 0.2 1 513 50 50 GLU H H 7.60 0.02 1 514 50 50 GLU HA H 4.60 0.02 1 515 50 50 GLU HB2 H 2.18 0.02 2 516 50 50 GLU HB3 H 2.08 0.02 2 517 50 50 GLU HG2 H 2.51 0.02 2 518 50 50 GLU HG3 H 2.28 0.02 2 519 50 50 GLU C C 178.2 0.2 1 520 50 50 GLU CA C 58.3 0.2 1 521 50 50 GLU CB C 28.7 0.2 1 522 50 50 GLU CG C 34.7 0.2 1 523 50 50 GLU N N 121.9 0.2 1 524 51 51 LEU H H 7.90 0.02 1 525 51 51 LEU HA H 4.11 0.02 1 526 51 51 LEU HB2 H 1.91 0.02 1 527 51 51 LEU HB3 H 1.42 0.02 1 528 51 51 LEU HD1 H 0.91 0.02 2 529 51 51 LEU HD2 H 0.91 0.02 2 530 51 51 LEU HG H 0.74 0.02 1 531 51 51 LEU C C 179.7 0.2 1 532 51 51 LEU CA C 57.9 0.2 1 533 51 51 LEU CB C 42.3 0.2 1 534 51 51 LEU CD1 C 23.5 0.2 2 535 51 51 LEU CD2 C 23.5 0.2 2 536 51 51 LEU CG C 26.8 0.2 1 537 51 51 LEU N N 118.4 0.2 1 538 52 52 MET H H 8.84 0.02 1 539 52 52 MET HA H 4.49 0.02 1 540 52 52 MET HB2 H 2.39 0.02 2 541 52 52 MET HB3 H 2.18 0.02 2 542 52 52 MET HE H 2.32 0.02 1 543 52 52 MET HG2 H 2.82 0.02 2 544 52 52 MET HG3 H 2.82 0.02 2 545 52 52 MET C C 179.9 0.2 1 546 52 52 MET CA C 59.4 0.2 1 547 52 52 MET CB C 33.6 0.2 1 548 52 52 MET CE C 17.8 0.2 1 549 52 52 MET CG C 32.4 0.2 1 550 52 52 MET N N 119.7 0.2 1 551 53 53 ARG H H 8.12 0.02 1 552 53 53 ARG HA H 4.08 0.02 1 553 53 53 ARG HB2 H 2.16 0.02 2 554 53 53 ARG HB3 H 2.01 0.02 2 555 53 53 ARG HD2 H 3.40 0.02 2 556 53 53 ARG HD3 H 3.12 0.02 2 557 53 53 ARG HG2 H 1.76 0.02 2 558 53 53 ARG HG3 H 1.64 0.02 2 559 53 53 ARG C C 178.2 0.2 1 560 53 53 ARG CA C 59.4 0.2 1 561 53 53 ARG CB C 30.2 0.2 1 562 53 53 ARG CD C 43.3 0.2 1 563 53 53 ARG CG C 27.6 0.2 1 564 53 53 ARG N N 122.7 0.2 1 565 54 54 LEU H H 7.62 0.02 1 566 54 54 LEU HA H 4.29 0.02 1 567 54 54 LEU HB2 H 1.83 0.02 2 568 54 54 LEU HB3 H 1.67 0.02 2 569 54 54 LEU HD1 H 0.86 0.02 2 570 54 54 LEU HD2 H 0.86 0.02 2 571 54 54 LEU HG H 0.84 0.02 1 572 54 54 LEU C C 177.2 0.2 1 573 54 54 LEU CA C 55.2 0.2 1 574 54 54 LEU CB C 42.8 0.2 1 575 54 54 LEU CD1 C 22.1 0.2 2 576 54 54 LEU CD2 C 22.1 0.2 2 577 54 54 LEU CG C 25.4 0.2 1 578 54 54 LEU N N 116.6 0.2 1 579 55 55 GLY H H 7.84 0.02 1 580 55 55 GLY HA2 H 4.31 0.02 2 581 55 55 GLY HA3 H 3.90 0.02 2 582 55 55 GLY CA C 45.3 0.2 1 583 55 55 GLY N N 106.7 0.2 1 584 57 57 PHE HD1 H 7.36 0.02 3 585 57 57 PHE HD2 H 7.36 0.02 3 586 57 57 PHE HE1 H 7.10 0.02 3 587 57 57 PHE HE2 H 7.10 0.02 3 588 57 57 PHE CD1 C 132.1 0.2 3 589 57 57 PHE CD2 C 132.1 0.2 3 590 57 57 PHE CE1 C 129.9 0.2 3 591 57 57 PHE CE2 C 129.9 0.2 3 592 58 58 ASP HA H 4.39 0.02 1 593 58 58 ASP HB2 H 2.45 0.02 2 594 58 58 ASP HB3 H 2.45 0.02 2 595 58 58 ASP C C 175.3 0.2 1 596 58 58 ASP CA C 55.1 0.2 1 597 58 58 ASP CB C 41.4 0.2 1 598 59 59 GLN H H 8.13 0.02 1 599 59 59 GLN HA H 4.46 0.02 1 600 59 59 GLN HB2 H 2.15 0.02 2 601 59 59 GLN HB3 H 2.07 0.02 2 602 59 59 GLN HE21 H 7.65 0.02 2 603 59 59 GLN HE22 H 6.88 0.02 2 604 59 59 GLN HG2 H 2.44 0.02 2 605 59 59 GLN HG3 H 2.39 0.02 2 606 59 59 GLN C C 175.3 0.2 1 607 59 59 GLN CA C 56.4 0.2 1 608 59 59 GLN CB C 27.5 0.2 1 609 59 59 GLN CG C 33.8 0.2 1 610 59 59 GLN N N 118.7 0.2 1 611 59 59 GLN NE2 N 113.0 0.2 1 612 60 60 ILE H H 7.58 0.02 1 613 60 60 ILE HA H 4.46 0.02 1 614 60 60 ILE HB H 1.82 0.02 1 615 60 60 ILE HD1 H 0.87 0.02 1 616 60 60 ILE HG12 H 1.29 0.02 2 617 60 60 ILE HG13 H 1.15 0.02 2 618 60 60 ILE HG2 H 0.83 0.02 1 619 60 60 ILE C C 174.4 0.2 1 620 60 60 ILE CA C 59.9 0.2 1 621 60 60 ILE CB C 41.5 0.2 1 622 60 60 ILE CD1 C 14.0 0.2 1 623 60 60 ILE CG1 C 26.1 0.2 1 624 60 60 ILE CG2 C 18.1 0.2 1 625 60 60 ILE N N 121.6 0.2 1 626 61 61 ASP H H 8.61 0.02 1 627 61 61 ASP HA H 4.74 0.02 1 628 61 61 ASP HB2 H 3.03 0.02 2 629 61 61 ASP HB3 H 2.43 0.02 2 630 61 61 ASP C C 175.7 0.2 1 631 61 61 ASP CA C 52.7 0.2 1 632 61 61 ASP CB C 39.6 0.2 1 633 61 61 ASP N N 123.4 0.2 1 634 62 62 ILE H H 8.10 0.02 1 635 62 62 ILE HA H 3.41 0.02 1 636 62 62 ILE HB H 1.94 0.02 1 637 62 62 ILE HD1 H 0.62 0.02 1 638 62 62 ILE HG12 H 1.53 0.02 2 639 62 62 ILE HG13 H 1.39 0.02 2 640 62 62 ILE HG2 H 0.70 0.02 1 641 62 62 ILE C C 176.6 0.2 1 642 62 62 ILE CA C 62.8 0.2 1 643 62 62 ILE CB C 36.7 0.2 1 644 62 62 ILE CD1 C 12.1 0.2 1 645 62 62 ILE CG1 C 27.1 0.2 1 646 62 62 ILE CG2 C 18.4 0.2 1 647 62 62 ILE N N 124.5 0.2 1 648 63 63 GLY H H 8.51 0.02 1 649 63 63 GLY HA2 H 3.52 0.02 2 650 63 63 GLY HA3 H 3.93 0.02 2 651 63 63 GLY C C 175.7 0.2 1 652 63 63 GLY CA C 47.0 0.2 1 653 63 63 GLY N N 104.0 0.2 1 654 64 64 VAL H H 7.31 0.02 1 655 64 64 VAL HA H 3.72 0.02 1 656 64 64 VAL HB H 1.95 0.02 1 657 64 64 VAL HG1 H 0.94 0.02 2 658 64 64 VAL HG2 H 0.79 0.02 2 659 64 64 VAL C C 178.4 0.2 1 660 64 64 VAL CA C 65.3 0.2 1 661 64 64 VAL CB C 32.4 0.2 1 662 64 64 VAL CG1 C 22.5 0.2 2 663 64 64 VAL CG2 C 21.1 0.2 2 664 64 64 VAL N N 119.8 0.2 1 665 65 65 VAL H H 7.89 0.02 1 666 65 65 VAL HA H 3.44 0.02 1 667 65 65 VAL HB H 1.79 0.02 1 668 65 65 VAL HG1 H 0.88 0.02 2 669 65 65 VAL HG2 H 0.53 0.02 2 670 65 65 VAL C C 178.5 0.2 1 671 65 65 VAL CA C 66.4 0.2 1 672 65 65 VAL CB C 31.7 0.2 1 673 65 65 VAL CG1 C 22.2 0.2 2 674 65 65 VAL CG2 C 21.5 0.2 2 675 65 65 VAL N N 120.0 0.2 1 676 66 66 ILE H H 7.63 0.02 1 677 66 66 ILE HA H 2.90 0.02 1 678 66 66 ILE HB H 1.92 0.02 1 679 66 66 ILE HD1 H 0.36 0.02 1 680 66 66 ILE HG12 H 1.29 0.02 2 681 66 66 ILE HG13 H 0.79 0.02 2 682 66 66 ILE HG2 H 0.72 0.02 1 683 66 66 ILE C C 176.7 0.2 1 684 66 66 ILE CA C 63.2 0.2 1 685 66 66 ILE CB C 36.5 0.2 1 686 66 66 ILE CD1 C 13.5 0.2 1 687 66 66 ILE CG1 C 24.9 0.1 1 688 66 66 ILE CG2 C 17.5 0.2 1 689 66 66 ILE N N 110.1 0.2 1 690 67 67 THR H H 7.05 0.02 1 691 67 67 THR HA H 4.33 0.02 1 692 67 67 THR HB H 4.33 0.02 1 693 67 67 THR HG2 H 1.24 0.02 1 694 67 67 THR C C 175.1 0.2 1 695 67 67 THR CA C 62.2 0.2 1 696 67 67 THR CB C 69.5 0.2 1 697 67 67 THR CG2 C 22.0 0.2 1 698 67 67 THR N N 109.0 0.2 1 699 68 68 HIS H H 7.37 0.02 1 700 68 68 HIS HB2 H 3.57 0.02 2 701 68 68 HIS HB3 H 2.94 0.02 2 702 68 68 HIS HD2 H 7.16 0.02 1 703 68 68 HIS C C 175.0 0.2 1 704 68 68 HIS CA C 56.0 0.2 1 705 68 68 HIS CB C 29.6 0.2 1 706 68 68 HIS CD2 C 120.7 0.2 1 707 68 68 HIS N N 118.7 0.2 1 708 69 69 PHE H H 7.56 0.02 1 709 69 69 PHE HA H 5.27 0.02 1 710 69 69 PHE HB2 H 3.57 0.02 2 711 69 69 PHE HB3 H 3.16 0.02 2 712 69 69 PHE HD1 H 7.35 0.02 3 713 69 69 PHE HD2 H 7.35 0.02 3 714 69 69 PHE HE1 H 7.02 0.02 3 715 69 69 PHE HE2 H 7.02 0.02 3 716 69 69 PHE C C 176.9 0.2 1 717 69 69 PHE CA C 56.5 0.2 1 718 69 69 PHE CB C 38.1 0.2 1 719 69 69 PHE CD1 C 131.1 0.2 3 720 69 69 PHE CD2 C 131.1 0.2 3 721 69 69 PHE CE1 C 130.7 0.2 3 722 69 69 PHE CE2 C 130.7 0.2 3 723 69 69 PHE N N 119.8 0.2 1 724 70 70 THR H H 9.07 0.02 1 725 70 70 THR HA H 4.94 0.02 1 726 70 70 THR HB H 4.77 0.02 1 727 70 70 THR HG2 H 1.37 0.02 1 728 70 70 THR C C 174.9 0.2 1 729 70 70 THR CA C 59.6 0.2 1 730 70 70 THR CB C 72.6 0.2 1 731 70 70 THR CG2 C 21.5 0.2 1 732 70 70 THR N N 113.8 0.2 1 733 71 71 ASP H H 8.78 0.02 1 734 71 71 ASP HA H 4.51 0.02 1 735 71 71 ASP HB2 H 2.79 0.02 2 736 71 71 ASP HB3 H 2.71 0.02 2 737 71 71 ASP C C 176.5 0.2 1 738 71 71 ASP CA C 56.5 0.2 1 739 71 71 ASP CB C 40.2 0.2 1 740 71 71 ASP N N 117.8 0.2 1 741 72 72 GLU H H 7.98 0.02 1 742 72 72 GLU HA H 4.37 0.02 1 743 72 72 GLU HB2 H 2.14 0.02 2 744 72 72 GLU HB3 H 1.84 0.02 2 745 72 72 GLU HG2 H 2.25 0.02 2 746 72 72 GLU HG3 H 2.25 0.02 2 747 72 72 GLU C C 174.5 0.2 1 748 72 72 GLU CA C 56.3 0.2 1 749 72 72 GLU CB C 31.5 0.2 1 750 72 72 GLU CG C 36.6 0.2 1 751 72 72 GLU N N 115.2 0.2 1 752 73 73 LEU H H 7.30 0.02 1 753 73 73 LEU HA H 4.63 0.02 1 754 73 73 LEU HB2 H 1.96 0.02 2 755 73 73 LEU HB3 H 1.44 0.02 2 756 73 73 LEU CA C 52.5 0.2 1 757 73 73 LEU CB C 44.9 0.2 1 758 73 73 LEU N N 123.7 0.2 1 759 74 74 PRO HA H 4.93 0.02 1 760 74 74 PRO HB2 H 2.30 0.02 1 761 74 74 PRO HB3 H 1.97 0.02 1 762 74 74 PRO HD2 H 3.48 0.02 2 763 74 74 PRO HD3 H 2.94 0.02 2 764 74 74 PRO HG2 H 1.45 0.02 1 765 74 74 PRO HG3 H 1.45 0.02 1 766 74 74 PRO C C 175.0 0.2 1 767 74 74 PRO CA C 62.3 0.2 1 768 74 74 PRO CB C 34.3 0.2 1 769 74 74 PRO CD C 49.8 0.2 1 770 74 74 PRO CG C 25.0 0.2 1 771 75 75 SER H H 9.13 0.02 1 772 75 75 SER HA H 4.63 0.02 1 773 75 75 SER HB2 H 4.45 0.02 2 774 75 75 SER HB3 H 4.11 0.02 2 775 75 75 SER CA C 56.7 0.2 1 776 75 75 SER CB C 63.1 0.2 1 777 75 75 SER N N 117.9 0.2 1 778 76 76 PRO HA H 4.26 0.02 1 779 76 76 PRO HB2 H 2.44 0.02 2 780 76 76 PRO HB3 H 2.01 0.02 2 781 76 76 PRO HD2 H 4.03 0.02 2 782 76 76 PRO HD3 H 4.03 0.02 2 783 76 76 PRO HG2 H 2.29 0.02 2 784 76 76 PRO HG3 H 2.17 0.02 2 785 76 76 PRO C C 179.5 0.2 1 786 76 76 PRO CA C 65.4 0.2 1 787 76 76 PRO CB C 31.7 0.2 1 788 76 76 PRO CD C 50.6 0.2 1 789 76 76 PRO CG C 28.1 0.2 1 790 77 77 GLU H H 8.70 0.02 1 791 77 77 GLU HA H 4.09 0.02 1 792 77 77 GLU HB2 H 2.10 0.02 2 793 77 77 GLU HB3 H 1.98 0.02 2 794 77 77 GLU HG2 H 2.42 0.02 2 795 77 77 GLU HG3 H 2.31 0.02 2 796 77 77 GLU CA C 60.0 0.2 1 797 77 77 GLU CB C 29.0 0.2 1 798 77 77 GLU CG C 36.9 0.2 1 799 77 77 GLU N N 117.6 0.2 1 800 78 78 ASP H H 7.96 0.02 1 801 78 78 ASP HA H 4.56 0.02 1 802 78 78 ASP HB2 H 3.05 0.02 2 803 78 78 ASP HB3 H 2.65 0.02 2 804 78 78 ASP CA C 57.5 0.2 1 805 78 78 ASP CB C 41.0 0.2 1 806 78 78 ASP N N 122.6 0.2 1 807 79 79 VAL HA H 3.50 0.02 1 808 79 79 VAL HB H 2.11 0.02 1 809 79 79 VAL HG1 H 0.93 0.02 2 810 79 79 VAL HG2 H 0.98 0.02 2 811 79 79 VAL C C 177.3 0.2 1 812 79 79 VAL CA C 67.5 0.2 1 813 79 79 VAL CB C 31.5 0.2 1 814 79 79 VAL CG1 C 23.1 0.2 2 815 79 79 VAL CG2 C 21.5 0.2 2 816 80 80 GLU H H 8.20 0.02 1 817 80 80 GLU HA H 4.37 0.02 1 818 80 80 GLU HB2 H 2.11 0.02 2 819 80 80 GLU HB3 H 1.97 0.02 2 820 80 80 GLU HG2 H 2.49 0.02 2 821 80 80 GLU HG3 H 2.28 0.02 2 822 80 80 GLU C C 177.8 0.2 1 823 80 80 GLU CA C 58.1 0.2 1 824 80 80 GLU CB C 28.5 0.2 1 825 80 80 GLU CG C 34.9 0.2 1 826 80 80 GLU N N 118.4 0.2 1 827 81 81 ARG H H 7.88 0.02 1 828 81 81 ARG HA H 4.15 0.02 1 829 81 81 ARG HB2 H 2.16 0.02 2 830 81 81 ARG HB3 H 1.99 0.02 2 831 81 81 ARG HD2 H 3.49 0.02 2 832 81 81 ARG HD3 H 3.31 0.02 2 833 81 81 ARG HG2 H 1.74 0.02 2 834 81 81 ARG HG3 H 1.50 0.02 2 835 81 81 ARG C C 179.4 0.2 1 836 81 81 ARG CA C 59.6 0.2 1 837 81 81 ARG CB C 30.1 0.2 1 838 81 81 ARG CD C 42.8 0.2 1 839 81 81 ARG CG C 28.1 0.2 1 840 81 81 ARG N N 120.6 0.2 1 841 82 82 VAL H H 7.85 0.02 1 842 82 82 VAL HA H 3.79 0.02 1 843 82 82 VAL HB H 2.19 0.02 1 844 82 82 VAL HG1 H 1.17 0.02 1 845 82 82 VAL HG2 H 1.09 0.02 1 846 82 82 VAL CA C 66.3 0.2 1 847 82 82 VAL CB C 31.8 0.2 1 848 82 82 VAL CG1 C 22.5 0.2 1 849 82 82 VAL CG2 C 22.3 0.2 1 850 82 82 VAL N N 119.6 0.2 1 851 83 83 ARG H H 9.09 0.02 1 852 83 83 ARG HA H 3.98 0.02 1 853 83 83 ARG HB2 H 2.15 0.02 2 854 83 83 ARG HB3 H 2.01 0.02 2 855 83 83 ARG HD2 H 3.14 0.02 2 856 83 83 ARG HD3 H 2.97 0.02 2 857 83 83 ARG HG2 H 1.73 0.02 2 858 83 83 ARG HG3 H 1.59 0.02 2 859 83 83 ARG C C 178.0 0.2 1 860 83 83 ARG CA C 60.7 0.2 1 861 83 83 ARG CB C 29.7 0.2 1 862 83 83 ARG CD C 42.4 0.2 1 863 83 83 ARG CG C 26.2 0.2 1 864 83 83 ARG N N 121.8 0.2 1 865 84 84 ALA H H 8.42 0.02 1 866 84 84 ALA HA H 4.03 0.02 1 867 84 84 ALA HB H 1.51 0.02 1 868 84 84 ALA C C 180.6 0.2 1 869 84 84 ALA CA C 55.2 0.2 1 870 84 84 ALA CB C 18.1 0.2 1 871 84 84 ALA N N 118.5 0.2 1 872 85 85 ARG H H 7.57 0.02 1 873 85 85 ARG HA H 4.09 0.02 1 874 85 85 ARG HB2 H 1.94 0.02 2 875 85 85 ARG HB3 H 1.94 0.02 2 876 85 85 ARG HD2 H 3.00 0.02 2 877 85 85 ARG HD3 H 2.70 0.02 2 878 85 85 ARG HG2 H 1.52 0.02 2 879 85 85 ARG HG3 H 1.00 0.02 2 880 85 85 ARG CA C 58.9 0.2 1 881 85 85 ARG CB C 30.2 0.2 1 882 85 85 ARG CD C 43.3 0.2 1 883 85 85 ARG CG C 27.4 0.2 1 884 85 85 ARG N N 118.6 0.2 1 885 86 86 LEU H H 8.48 0.02 1 886 86 86 LEU HA H 3.94 0.02 1 887 86 86 LEU HB2 H 2.00 0.02 1 888 86 86 LEU HB3 H 1.34 0.02 1 889 86 86 LEU HD1 H 0.31 0.02 2 890 86 86 LEU HD2 H 0.31 0.02 2 891 86 86 LEU HG H 0.49 0.02 1 892 86 86 LEU C C 179.6 0.2 1 893 86 86 LEU CA C 56.9 0.2 1 894 86 86 LEU CB C 42.2 0.2 1 895 86 86 LEU CD1 C 23.6 0.2 1 896 86 86 LEU CD2 C 23.5 0.2 1 897 86 86 LEU CG C 25.8 0.2 1 898 86 86 LEU N N 118.7 0.2 1 899 87 87 ALA H H 9.26 0.02 1 900 87 87 ALA HA H 5.30 0.02 1 901 87 87 ALA HB H 1.66 0.02 1 902 87 87 ALA C C 179.7 0.2 1 903 87 87 ALA CA C 54.1 0.2 1 904 87 87 ALA CB C 18.4 0.2 1 905 87 87 ALA N N 120.3 0.2 1 906 88 88 ALA H H 7.29 0.02 1 907 88 88 ALA HA H 4.35 0.02 1 908 88 88 ALA HB H 1.60 0.02 1 909 88 88 ALA C C 178.4 0.2 1 910 88 88 ALA CA C 54.4 0.2 1 911 88 88 ALA CB C 18.3 0.2 1 912 88 88 ALA N N 119.6 0.2 1 913 89 89 GLN H H 7.89 0.02 1 914 89 89 GLN HA H 4.76 0.02 1 915 89 89 GLN HB2 H 2.68 0.02 2 916 89 89 GLN HB3 H 2.33 0.02 2 917 89 89 GLN HE21 H 7.90 0.02 2 918 89 89 GLN HE22 H 6.85 0.02 2 919 89 89 GLN HG2 H 2.44 0.02 2 920 89 89 GLN HG3 H 2.20 0.02 2 921 89 89 GLN C C 175.7 0.2 1 922 89 89 GLN CA C 54.9 0.2 1 923 89 89 GLN CB C 28.9 0.2 1 924 89 89 GLN CG C 34.0 0.2 1 925 89 89 GLN N N 114.1 0.2 1 926 89 89 GLN NE2 N 111.5 0.2 1 927 90 90 GLY H H 7.89 0.02 1 928 90 90 GLY HA2 H 4.53 0.02 2 929 90 90 GLY HA3 H 3.91 0.02 2 930 90 90 GLY C C 171.9 0.2 1 931 90 90 GLY CA C 44.3 0.2 1 932 90 90 GLY N N 108.4 0.2 1 933 91 91 TRP H H 8.49 0.02 1 934 91 91 TRP HA H 4.51 0.02 1 935 91 91 TRP HB2 H 3.37 0.02 2 936 91 91 TRP HB3 H 3.13 0.02 2 937 91 91 TRP HD1 H 7.09 0.02 1 938 91 91 TRP HE1 H 10.35 0.02 1 939 91 91 TRP HE3 H 8.07 0.02 1 940 91 91 TRP HH2 H 7.32 0.02 1 941 91 91 TRP HZ2 H 7.64 0.02 1 942 91 91 TRP HZ3 H 7.51 0.02 1 943 91 91 TRP C C 171.9 0.2 1 944 91 91 TRP CA C 55.7 0.2 1 945 91 91 TRP CB C 29.1 0.2 1 946 91 91 TRP CD1 C 127.7 0.2 1 947 91 91 TRP CE3 C 121.5 0.2 1 948 91 91 TRP CH2 C 124.3 0.2 1 949 91 91 TRP CZ2 C 115.2 0.2 1 950 91 91 TRP CZ3 C 121.5 0.2 1 951 91 91 TRP N N 115.8 0.2 1 952 91 91 TRP NE1 N 130.1 0.2 1 953 92 92 PRO HA H 4.43 0.02 1 954 92 92 PRO HB2 H 1.85 0.02 2 955 92 92 PRO HB3 H 1.54 0.02 2 956 92 92 PRO HD2 H 2.24 0.02 2 957 92 92 PRO HD3 H 0.96 0.02 2 958 92 92 PRO HG2 H 1.08 0.02 1 959 92 92 PRO HG3 H 0.37 0.02 1 960 92 92 PRO C C 175.5 0.2 1 961 92 92 PRO CA C 65.2 0.2 1 962 92 92 PRO CB C 31.3 0.2 1 963 92 92 PRO CD C 48.0 0.2 1 964 92 92 PRO CG C 26.4 0.2 1 965 93 93 LEU HA H 3.80 0.02 1 966 93 93 LEU HB2 H 1.24 0.02 2 967 93 93 LEU HB3 H 0.80 0.02 2 968 93 93 LEU HD1 H 0.71 0.02 2 969 93 93 LEU HD2 H 0.71 0.02 2 970 93 93 LEU CA C 55.8 0.2 1 971 93 93 LEU CB C 41.9 0.2 1 972 93 93 LEU CD1 C 23.7 0.2 2 973 93 93 LEU CD2 C 23.7 0.2 2 974 93 93 LEU CG C 25.0 . 1 975 94 94 ASP H H 7.49 0.02 1 976 94 94 ASP HB2 H 2.99 0.02 2 977 94 94 ASP HB3 H 2.70 0.02 2 978 94 94 ASP C C 175.8 0.2 1 979 94 94 ASP CA C 54.2 0.2 1 980 94 94 ASP CB C 41.8 0.02 1 981 94 94 ASP N N 115.8 0.2 1 982 95 95 ASP H H 7.73 0.02 1 983 95 95 ASP HA H 4.58 0.02 1 984 95 95 ASP HB2 H 2.75 0.02 2 985 95 95 ASP HB3 H 2.75 0.02 2 986 95 95 ASP C C 175.9 0.2 1 987 95 95 ASP CA C 54.5 0.2 1 988 95 95 ASP CB C 40.9 0.2 1 989 95 95 ASP N N 121.5 0.2 1 990 96 96 VAL H H 8.10 0.02 1 991 96 96 VAL HA H 3.91 0.02 1 992 96 96 VAL HB H 2.05 0.02 1 993 96 96 VAL HG1 H 0.95 0.02 2 994 96 96 VAL HG2 H 0.95 0.02 2 995 96 96 VAL C C 176.5 0.2 1 996 96 96 VAL CA C 62.6 0.2 1 997 96 96 VAL CB C 32.1 0.2 1 998 96 96 VAL CG1 C 20.6 0.2 2 999 96 96 VAL CG2 C 20.6 0.2 2 1000 96 96 VAL N N 118.7 0.2 1 1001 97 97 ARG H H 8.25 0.02 1 1002 97 97 ARG HA H 4.10 0.02 1 1003 97 97 ARG HB2 H 1.72 0.02 2 1004 97 97 ARG HB3 H 1.62 0.02 2 1005 97 97 ARG HD2 H 2.88 0.02 2 1006 97 97 ARG HD3 H 2.88 0.02 2 1007 97 97 ARG HG2 H 1.42 0.02 2 1008 97 97 ARG HG3 H 1.24 0.02 2 1009 97 97 ARG C C 176.2 0.2 1 1010 97 97 ARG CA C 56.4 0.2 1 1011 97 97 ARG CB C 30.6 0.2 1 1012 97 97 ARG CD C 43.0 0.2 1 1013 97 97 ARG CG C 26.8 0.2 1 1014 97 97 ARG N N 124.3 0.2 1 1015 98 98 ASP H H 8.42 0.02 1 1016 98 98 ASP HA H 4.59 0.02 1 1017 98 98 ASP HB2 H 2.74 0.02 2 1018 98 98 ASP HB3 H 2.74 0.02 2 1019 98 98 ASP CA C 54.5 0.2 1 1020 98 98 ASP CB C 40.9 0.2 1 1021 98 98 ASP N N 120.2 0.2 1 1022 99 99 ARG H H 8.24 0.02 1 1023 99 99 ARG C C 176.3 0.2 1 1024 99 99 ARG CA C 56.4 0.2 1 1025 99 99 ARG CB C 30.8 0.2 1 1026 99 99 ARG CD C 43.3 0.2 1 1027 99 99 ARG CG C 26.9 0.2 1 1028 99 99 ARG N N 121.1 0.2 1 1029 100 100 GLU H H 8.50 0.02 1 1030 100 100 GLU HA H 4.25 0.02 1 1031 100 100 GLU HB2 H 1.95 0.02 2 1032 100 100 GLU HB3 H 1.95 0.02 2 1033 100 100 GLU HG2 H 1.66 0.02 2 1034 100 100 GLU HG3 H 1.66 0.02 2 1035 100 100 GLU CA C 56.6 0.2 1 1036 100 100 GLU CB C 30.3 0.2 1 1037 100 100 GLU N N 121.6 0.2 1 1038 101 101 GLU HG2 H 2.25 0.02 2 1039 101 101 GLU HG3 H 2.17 0.02 2 1040 101 101 GLU C C 176.3 0.2 1 1041 101 101 GLU CA C 56.6 0.2 1 1042 101 101 GLU CB C 30.0 0.2 1 1043 101 101 GLU CG C 36.1 0.2 1 1044 102 102 HIS H H 8.44 0.02 1 1045 102 102 HIS HA H 4.71 0.02 1 1046 102 102 HIS HB2 H 3.21 0.02 2 1047 102 102 HIS HB3 H 3.12 0.02 2 1048 102 102 HIS HD2 H 7.10 0.02 1 1049 102 102 HIS C C 174.9 0.2 1 1050 102 102 HIS CA C 55.7 0.2 1 1051 102 102 HIS CB C 30.4 0.2 1 1052 102 102 HIS CD2 C 120.0 0.2 1 1053 102 102 HIS N N 120.6 0.2 1 1054 103 103 ALA H H 8.39 0.02 1 1055 103 103 ALA HA H 4.38 0.02 1 1056 103 103 ALA HB H 1.43 0.02 1 1057 103 103 ALA CA C 52.7 0.2 1 1058 103 103 ALA CB C 19.3 0.2 1 1059 103 103 ALA N N 125.8 0.2 1 stop_ save_