data_18812 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of a DUF3349 annotated protein from Mycobacterium abscessus, MAB_3403c. Seattle Structural Genomics Center for Infectious Disease target Myab.17112.a ; _BMRB_accession_number 18812 _BMRB_flat_file_name bmr18812.str _Entry_type original _Submission_date 2012-10-30 _Accession_date 2012-10-30 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Buchko Garry W. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 471 "13C chemical shifts" 376 "15N chemical shifts" 96 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-11-30 original author . stop_ _Original_release_date 2012-11-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Evidence for further structural diversity in the DUF3349 family' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Buchko Garry W. . 2 Hewitt Stephen N. . 3 'Van Voorhis' Wesley C . 4 Myler Peter J. . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name DUF3349 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label DUF3349 $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 13880.615 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 112 _Mol_residue_sequence ; MAHHHHHHMGTLEAQTQGPG SPEGVPPTDRFPLLALLRRT LTEEQVQEVVAKLTDPESSA QIDGVVSKDEIEKFIADVTK DEPTAQDISRVASRLAAGGW PLAGVDSTALNA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 HIS 4 HIS 5 HIS 6 HIS 7 HIS 8 HIS 9 MET 10 GLY 11 THR 12 LEU 13 GLU 14 ALA 15 GLN 16 THR 17 GLN 18 GLY 19 PRO 20 GLY 21 SER 22 PRO 23 GLU 24 GLY 25 VAL 26 PRO 27 PRO 28 THR 29 ASP 30 ARG 31 PHE 32 PRO 33 LEU 34 LEU 35 ALA 36 LEU 37 LEU 38 ARG 39 ARG 40 THR 41 LEU 42 THR 43 GLU 44 GLU 45 GLN 46 VAL 47 GLN 48 GLU 49 VAL 50 VAL 51 ALA 52 LYS 53 LEU 54 THR 55 ASP 56 PRO 57 GLU 58 SER 59 SER 60 ALA 61 GLN 62 ILE 63 ASP 64 GLY 65 VAL 66 VAL 67 SER 68 LYS 69 ASP 70 GLU 71 ILE 72 GLU 73 LYS 74 PHE 75 ILE 76 ALA 77 ASP 78 VAL 79 THR 80 LYS 81 ASP 82 GLU 83 PRO 84 THR 85 ALA 86 GLN 87 ASP 88 ILE 89 SER 90 ARG 91 VAL 92 ALA 93 SER 94 ARG 95 LEU 96 ALA 97 ALA 98 GLY 99 GLY 100 TRP 101 PRO 102 LEU 103 ALA 104 GLY 105 VAL 106 ASP 107 SER 108 THR 109 ALA 110 LEU 111 ASN 112 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 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 2M0N "Solution Structure Of A Duf3349 Annotated Protein From Mycobacterium Abscessus, Mab_3403c. Seattle Structural Genomics Center F" 100.00 112 100.00 100.00 1.16e-73 EMBL CAM63479 "Conserved hypothetical protein [Mycobacterium abscessus ATCC 19977]" 83.04 109 98.92 98.92 2.73e-57 EMBL CPR31135 "Protein of uncharacterised function (DUF3349) [Mycobacterium abscessus]" 83.04 109 97.85 98.92 5.26e-57 EMBL CPR39159 "Protein of uncharacterised function (DUF3349) [Mycobacterium abscessus]" 83.04 109 97.85 98.92 5.26e-57 EMBL CPR58306 "Protein of uncharacterised function (DUF3349) [Mycobacterium abscessus]" 83.04 109 98.92 98.92 2.73e-57 EMBL CPR58317 "Protein of uncharacterised function (DUF3349) [Mycobacterium abscessus]" 83.04 109 98.92 98.92 2.73e-57 GB AIC71658 "hypothetical protein MYCMA_06315 [Mycobacterium abscessus subsp. bolletii str. GO 06]" 83.04 109 97.85 98.92 5.26e-57 GB AIR34563 "hypothetical protein LA61_17195 [Mycobacterium abscessus subsp. bolletii 103]" 83.04 109 98.92 98.92 2.73e-57 GB AIR39442 "hypothetical protein LA62_17290 [Mycobacterium abscessus subsp. bolletii]" 83.04 109 98.92 98.92 2.73e-57 GB AIR42370 "hypothetical protein LH56_07095 [Mycobacterium abscessus subsp. bolletii]" 83.04 109 97.85 98.92 5.26e-57 GB AIV12161 "hypothetical protein NF82_17040 [Mycobacterium abscessus subsp. bolletii]" 83.04 109 98.92 98.92 2.73e-57 REF WP_005056636 "hypothetical protein [Mycobacterium abscessus]" 83.04 109 97.85 98.92 5.26e-57 REF WP_005077192 "MULTISPECIES: hypothetical protein [Mycobacterium]" 83.04 109 98.92 98.92 2.73e-57 REF WP_052523625 "hypothetical protein [Mycobacterium abscessus]" 83.04 109 97.85 97.85 3.61e-56 REF YP_001704133 "Conserved hypothetical protein [Mycobacterium abscessus]" 83.04 109 98.92 98.92 2.73e-57 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 $entity 'Mycobacterium abscessus' 36809 Bacteria . Mycobacterium abscessus 'ATCC 19977' MAB_3403c stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity 'recombinant technology' . Escherichia coli BL21 AVA0421 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 $entity 1.0 mM '[U-99% 13C; U-99% 15N]' 'sodium chloride' 100 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 $entity 1.0 mM '[U-99% 13C; U-99% 15N]' 'sodium chloride' 100 mM 'natural abundance' TRIS 20 mM 'natural abundance' DTT 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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 'water refinement' stop_ _Details . save_ 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_SPARKY _Saveframe_category software _Name SPARKY _Version 3.115 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' 'peak picking' 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_PSVS _Saveframe_category software _Name PSVS _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . 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 'data analysis' stop_ _Details 'Talos+ Server' 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 INOVA _Field_strength 800 _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_C(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_2D_HBCBCGCDCDHD_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HBCBCGCDCDHD' _Sample_label $sample_1 save_ save_2D_HBCBCGCDCEHE_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HBCBCGCDCEHE' _Sample_label $sample_1 save_ save_deuterium_exchange_13 _Saveframe_category NMR_applied_experiment _Experiment_name 'deuterium exchange' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_14 _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' 0.12 0.05 M pH 7.0 0.1 pH pressure 1 . atm temperature 293 0.5 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 C(CO)NH' '3D HNCO' '3D 1H-13C NOESY aliphatic' '2D 1H-13C HSQC aromatic' '3D 1H-15N 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 DUF3349 _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 10 10 GLY H H 8.50 0.02 1 2 10 10 GLY HA2 H 4.02 0.02 2 3 10 10 GLY HA3 H 4.02 0.02 2 4 10 10 GLY C C 174.1 0.2 1 5 10 10 GLY CA C 45.3 0.2 1 6 11 11 THR H H 8.10 0.02 1 7 11 11 THR HA H 4.35 0.02 1 8 11 11 THR HB H 4.25 0.02 1 9 11 11 THR HG2 H 1.21 0.02 1 10 11 11 THR C C 174.7 0.2 1 11 11 11 THR CA C 62.0 0.2 1 12 11 11 THR CB C 69.8 0.2 1 13 11 11 THR CG2 C 21.4 0.2 1 14 11 11 THR N N 113.7 0.2 1 15 12 12 LEU H H 8.38 0.02 1 16 12 12 LEU C C 177.6 0.2 1 17 12 12 LEU CA C 55.4 0.2 1 18 12 12 LEU CB C 42.0 0.2 1 19 12 12 LEU N N 124.1 0.2 1 20 13 13 GLU H H 8.44 0.02 1 21 13 13 GLU HA H 4.22 0.02 1 22 13 13 GLU HB2 H 2.06 0.02 2 23 13 13 GLU HB3 H 1.99 0.02 2 24 13 13 GLU HG2 H 2.28 0.02 2 25 13 13 GLU HG3 H 2.28 0.02 2 26 13 13 GLU C C 176.3 0.2 1 27 13 13 GLU CA C 56.9 0.2 1 28 13 13 GLU CB C 29.6 0.2 1 29 13 13 GLU CG C 36.3 0.2 1 30 13 13 GLU N N 121.5 0.2 1 31 14 14 ALA H H 8.28 0.02 1 32 14 14 ALA CA C 52.6 0.2 1 33 14 14 ALA CB C 19.0 0.2 1 34 14 14 ALA N N 124.3 0.2 1 35 15 15 GLN H H 8.36 0.02 1 36 15 15 GLN HA H 4.40 0.02 1 37 15 15 GLN C C 176.3 0.2 1 38 15 15 GLN CA C 55.8 0.2 1 39 15 15 GLN CB C 29.3 0.2 1 40 15 15 GLN CG C 33.7 0.2 1 41 15 15 GLN N N 118.7 0.2 1 42 16 16 THR H H 8.20 0.02 1 43 16 16 THR C C 174.4 0.2 1 44 16 16 THR CA C 62.0 0.2 1 45 16 16 THR CB C 69.7 0.2 1 46 16 16 THR CG2 C 21.4 0.2 1 47 16 16 THR N N 114.8 0.2 1 48 17 17 GLN H H 8.43 0.02 1 49 17 17 GLN C C 175.9 0.2 1 50 17 17 GLN CA C 55.5 0.2 1 51 17 17 GLN CB C 29.6 0.2 1 52 17 17 GLN CG C 33.6 0.2 1 53 17 17 GLN N N 122.2 0.2 1 54 18 18 GLY H H 8.36 0.02 1 55 18 18 GLY HA2 H 4.17 0.02 2 56 18 18 GLY HA3 H 4.10 0.02 2 57 18 18 GLY CA C 44.5 0.2 1 58 18 18 GLY N N 110.1 0.2 1 59 19 19 PRO HA H 4.46 0.02 1 60 19 19 PRO HD2 H 3.68 0.02 2 61 19 19 PRO HD3 H 3.65 0.02 2 62 19 19 PRO C C 177.7 0.2 1 63 19 19 PRO CA C 63.6 0.2 1 64 19 19 PRO CB C 31.9 0.2 1 65 19 19 PRO CG C 27.0 0.2 1 66 19 19 PRO CD C 49.8 0.2 1 67 20 20 GLY H H 8.63 0.02 1 68 20 20 GLY HA2 H 3.99 0.02 2 69 20 20 GLY HA3 H 3.99 0.02 2 70 20 20 GLY C C 174.1 0.2 1 71 20 20 GLY CA C 45.2 0.2 1 72 20 20 GLY N N 109.6 0.2 1 73 21 21 SER H H 8.15 0.02 1 74 21 21 SER HA H 4.46 0.02 1 75 21 21 SER HB2 H 3.86 0.02 2 76 21 21 SER HB3 H 3.86 0.02 2 77 21 21 SER C C 174.1 0.2 1 78 21 21 SER CA C 58.3 0.1 1 79 21 21 SER CB C 63.9 0.2 1 80 21 21 SER N N 115.3 0.2 1 81 22 22 PRO HA H 4.44 0.02 1 82 22 22 PRO HB2 H 2.31 0.02 2 83 22 22 PRO HB3 H 1.92 0.02 2 84 22 22 PRO HG2 H 2.06 0.02 2 85 22 22 PRO HG3 H 2.06 0.02 2 86 22 22 PRO HD2 H 3.70 0.02 2 87 22 22 PRO HD3 H 3.86 0.02 2 88 22 22 PRO C C 176.8 0.2 1 89 22 22 PRO CA C 63.1 0.2 1 90 22 22 PRO CB C 32.1 0.2 1 91 22 22 PRO CG C 27.1 0.2 1 92 22 22 PRO CD C 50.5 0.2 1 93 23 23 GLU H H 8.63 0.02 1 94 23 23 GLU HA H 4.28 0.02 1 95 23 23 GLU HB2 H 2.07 0.02 2 96 23 23 GLU HB3 H 1.98 0.02 2 97 23 23 GLU HG2 H 2.32 0.02 2 98 23 23 GLU HG3 H 2.32 0.02 2 99 23 23 GLU C C 177.0 0.2 1 100 23 23 GLU CA C 56.6 0.2 1 101 23 23 GLU CB C 30.4 0.2 1 102 23 23 GLU CG C 36.1 0.2 1 103 23 23 GLU N N 120.9 0.2 1 104 24 24 GLY H H 8.45 0.02 1 105 24 24 GLY HA2 H 3.97 0.02 2 106 24 24 GLY HA3 H 3.97 0.02 2 107 24 24 GLY C C 173.6 0.2 1 108 24 24 GLY CA C 45.1 0.2 1 109 24 24 GLY N N 109.8 0.2 1 110 25 25 VAL H H 7.99 0.02 1 111 25 25 VAL HA H 4.46 0.02 1 112 25 25 VAL HB H 2.08 0.02 1 113 25 25 VAL HG1 H 0.99 0.02 2 114 25 25 VAL HG2 H 0.99 0.02 2 115 25 25 VAL CA C 59.7 0.2 1 116 25 25 VAL CB C 32.6 0.2 1 117 25 25 VAL CG1 C 21.0 0.2 2 118 25 25 VAL CG2 C 21.0 0.2 2 119 25 25 VAL N N 120.6 0.2 1 120 26 26 PRO HD2 H 3.95 0.02 2 121 26 26 PRO HD3 H 3.70 0.02 2 122 26 26 PRO CD C 50.9 0.2 1 123 27 27 PRO HA H 4.52 0.02 1 124 27 27 PRO HB2 H 2.34 0.02 2 125 27 27 PRO HB3 H 2.34 0.02 2 126 27 27 PRO HG2 H 2.08 0.02 2 127 27 27 PRO HG3 H 2.08 0.02 2 128 27 27 PRO HD2 H 3.85 0.02 2 129 27 27 PRO HD3 H 3.70 0.02 2 130 27 27 PRO C C 177.2 0.2 1 131 27 27 PRO CA C 63.1 0.2 1 132 27 27 PRO CB C 32.0 0.2 1 133 27 27 PRO CG C 27.5 0.2 1 134 28 28 THR H H 8.16 0.02 1 135 28 28 THR HA H 4.27 0.02 1 136 28 28 THR HB H 4.25 0.02 1 137 28 28 THR HG2 H 1.24 0.02 1 138 28 28 THR C C 174.4 0.2 1 139 28 28 THR CA C 62.0 0.2 1 140 28 28 THR CB C 69.7 0.2 1 141 28 28 THR CG2 C 21.6 0.2 1 142 28 28 THR N N 113.0 0.2 1 143 29 29 ASP H H 8.29 0.02 1 144 29 29 ASP HA H 4.58 0.02 1 145 29 29 ASP HB2 H 2.62 0.02 2 146 29 29 ASP HB3 H 2.62 0.02 2 147 29 29 ASP CA C 54.3 0.2 1 148 29 29 ASP CB C 40.9 0.2 1 149 29 29 ASP N N 122.1 0.2 1 150 30 30 ARG H H 8.07 0.02 1 151 30 30 ARG HA H 4.19 0.02 1 152 30 30 ARG HB2 H 1.62 0.02 2 153 30 30 ARG HB3 H 1.62 0.02 2 154 30 30 ARG HG2 H 1.48 0.02 2 155 30 30 ARG HG3 H 1.41 0.02 2 156 30 30 ARG HD2 H 3.12 0.02 2 157 30 30 ARG HD3 H 3.12 0.02 2 158 30 30 ARG C C 175.6 0.2 1 159 30 30 ARG CA C 56.2 0.2 1 160 30 30 ARG CB C 30.8 0.2 1 161 30 30 ARG CG C 27.0 0.2 1 162 30 30 ARG CD C 43.2 0.2 1 163 30 30 ARG N N 120.3 0.2 1 164 31 31 PHE H H 8.24 0.02 1 165 31 31 PHE HB2 H 3.20 0.02 2 166 31 31 PHE HB3 H 2.98 0.02 2 167 31 31 PHE HD1 H 7.31 0.02 3 168 31 31 PHE HD2 H 7.31 0.02 3 169 31 31 PHE CB C 38.8 0.2 1 170 31 31 PHE CD1 C 132.1 0.2 3 171 31 31 PHE CD2 C 132.1 0.2 3 172 31 31 PHE N N 120.5 0.2 1 173 32 32 PRO HA H 4.44 0.02 1 174 32 32 PRO HB2 H 2.30 0.02 2 175 32 32 PRO HB3 H 1.92 0.02 2 176 32 32 PRO HG2 H 2.02 0.02 2 177 32 32 PRO HG3 H 2.02 0.02 2 178 32 32 PRO HD2 H 3.71 0.02 2 179 32 32 PRO HD3 H 3.61 0.02 2 180 32 32 PRO C C 177.2 0.2 1 181 32 32 PRO CA C 63.4 0.2 1 182 32 32 PRO CB C 31.7 0.2 1 183 32 32 PRO CG C 27.4 0.2 1 184 32 32 PRO CD C 50.5 0.2 1 185 33 33 LEU H H 8.29 0.02 1 186 33 33 LEU HA H 4.33 0.02 1 187 33 33 LEU HB2 H 1.70 0.02 2 188 33 33 LEU HB3 H 1.70 0.02 2 189 33 33 LEU HG H 1.66 0.02 1 190 33 33 LEU HD1 H 0.96 0.02 2 191 33 33 LEU HD2 H 0.96 0.02 2 192 33 33 LEU CA C 55.6 0.2 1 193 33 33 LEU CB C 42.1 0.2 1 194 33 33 LEU CG C 26.9 0.2 1 195 33 33 LEU N N 121.0 0.2 1 196 34 34 LEU H H 8.11 0.02 1 197 34 34 LEU HA H 4.31 0.02 1 198 34 34 LEU HD1 H 0.93 0.02 2 199 34 34 LEU HD2 H 0.93 0.02 2 200 34 34 LEU C C 177.3 0.2 1 201 34 34 LEU CA C 55.2 0.2 1 202 34 34 LEU CB C 41.9 0.2 1 203 34 34 LEU CG C 26.9 0.2 1 204 34 34 LEU N N 122.1 0.2 1 205 35 35 ALA H H 8.14 0.02 1 206 35 35 ALA HA H 4.28 0.02 1 207 35 35 ALA HB H 1.41 0.02 1 208 35 35 ALA C C 177.6 0.2 1 209 35 35 ALA CA C 52.7 0.2 1 210 35 35 ALA CB C 18.8 0.2 1 211 35 35 ALA N N 123.4 0.2 1 212 36 36 LEU H H 7.99 0.02 1 213 36 36 LEU HA H 4.26 0.02 1 214 36 36 LEU HB2 H 1.63 0.2 2 215 36 36 LEU HB3 H 1.63 0.2 2 216 36 36 LEU HG H 1.63 0.2 1 217 36 36 LEU HD1 H 0.95 0.02 2 218 36 36 LEU HD2 H 0.89 0.02 2 219 36 36 LEU CA C 55.5 0.2 1 220 36 36 LEU CB C 42.0 0.2 1 221 36 36 LEU CD1 C 24.9 0.2 2 222 36 36 LEU CD2 C 23.5 0.2 2 223 36 36 LEU N N 120.0 0.2 1 224 37 37 LEU H H 8.19 0.02 1 225 37 37 LEU HA H 4.38 0.02 1 226 37 37 LEU HB2 H 1.65 0.2 . 227 37 37 LEU HB3 H 1.65 0.2 . 228 37 37 LEU HG H 1.65 0.2 1 229 37 37 LEU HD1 H 0.93 0.02 2 230 37 37 LEU HD2 H 0.93 0.02 2 231 37 37 LEU C C 177.1 0.2 1 232 37 37 LEU CA C 55.0 0.2 1 233 37 37 LEU CB C 42.1 0.2 1 234 37 37 LEU CD1 C 24.9 0.2 2 235 37 37 LEU N N 122.7 0.2 1 236 38 38 ARG H H 8.04 0.02 1 237 38 38 ARG HA H 4.47 0.02 1 238 38 38 ARG HB2 H 1.73 0.02 2 239 38 38 ARG HB3 H 1.73 0.02 2 240 38 38 ARG HG2 H 1.67 0.02 2 241 38 38 ARG HG3 H 1.67 0.02 2 242 38 38 ARG HD2 H 3.30 0.02 2 243 38 38 ARG HD3 H 3.22 0.02 2 244 38 38 ARG C C 176.2 0.2 1 245 38 38 ARG CA C 55.1 0.2 1 246 38 38 ARG CB C 31.2 0.2 1 247 38 38 ARG CG C 26.8 0.2 1 248 38 38 ARG CD C 43.3 0.3 1 249 38 38 ARG N N 121.6 0.2 1 250 39 39 ARG H H 8.84 0.02 1 251 39 39 ARG HA H 4.37 0.02 1 252 39 39 ARG HB2 H 1.85 0.02 2 253 39 39 ARG HB3 H 1.85 0.02 2 254 39 39 ARG HG2 H 1.79 0.02 2 255 39 39 ARG HG3 H 1.67 0.02 2 256 39 39 ARG HD2 H 3.34 0.02 2 257 39 39 ARG HD3 H 3.34 0.02 2 258 39 39 ARG C C 175.5 0.2 1 259 39 39 ARG CA C 56.7 0.2 1 260 39 39 ARG CB C 31.2 0.2 1 261 39 39 ARG CG C 27.8 0.2 1 262 39 39 ARG CD C 43.3 0.2 1 263 39 39 ARG N N 123.6 0.2 1 264 40 40 THR H H 8.15 0.02 1 265 40 40 THR HA H 4.77 0.02 1 266 40 40 THR HB H 4.47 0.02 1 267 40 40 THR HG2 H 1.19 0.02 1 268 40 40 THR C C 175.3 0.2 1 269 40 40 THR CA C 59.5 0.2 1 270 40 40 THR CB C 71.7 0.2 1 271 40 40 THR CG2 C 21.9 0.2 1 272 40 40 THR N N 113.9 0.2 1 273 41 41 LEU H H 9.48 0.02 1 274 41 41 LEU HA H 4.47 0.02 1 275 41 41 LEU HB2 H 1.57 0.02 2 276 41 41 LEU HB3 H 1.57 0.02 2 277 41 41 LEU HG H 0.80 0.02 1 278 41 41 LEU HD1 H 0.79 0.02 2 279 41 41 LEU HD2 H 0.79 0.02 2 280 41 41 LEU C C 179.7 0.2 1 281 41 41 LEU CA C 54.9 0.2 1 282 41 41 LEU CB C 43.0 0.2 1 283 41 41 LEU CG C 27.9 0.2 1 284 41 41 LEU CD1 C 24.5 0.2 2 285 41 41 LEU CD2 C 24.5 0.2 2 286 41 41 LEU N N 123.1 0.2 1 287 42 42 THR H H 8.79 0.02 1 288 42 42 THR HA H 4.58 0.02 1 289 42 42 THR HB H 4.80 0.02 1 290 42 42 THR HG2 H 1.34 0.02 1 291 42 42 THR C C 175.4 0.2 1 292 42 42 THR CA C 60.9 0.2 1 293 42 42 THR CB C 70.6 0.2 1 294 42 42 THR CG2 C 21.8 0.2 1 295 42 42 THR N N 115.1 0.2 1 296 43 43 GLU H H 9.02 0.02 1 297 43 43 GLU HA H 4.02 0.02 1 298 43 43 GLU HB2 H 2.06 0.02 2 299 43 43 GLU HB3 H 1.97 0.02 2 300 43 43 GLU HG2 H 2.40 0.02 2 301 43 43 GLU HG3 H 2.30 0.02 2 302 43 43 GLU C C 179.1 0.2 1 303 43 43 GLU CA C 59.7 0.2 1 304 43 43 GLU CB C 28.9 0.2 1 305 43 43 GLU CG C 35.6 0.2 1 306 43 43 GLU N N 121.4 0.2 1 307 44 44 GLU H H 8.81 0.02 1 308 44 44 GLU HA H 4.02 0.02 1 309 44 44 GLU HB2 H 2.11 0.02 2 310 44 44 GLU HB3 H 2.06 0.02 2 311 44 44 GLU HG2 H 2.44 0.02 2 312 44 44 GLU HG3 H 2.31 0.02 2 313 44 44 GLU C C 179.7 0.2 1 314 44 44 GLU CA C 60.2 0.2 1 315 44 44 GLU CB C 29.0 0.2 1 316 44 44 GLU CG C 37.2 0.2 1 317 44 44 GLU N N 118.3 0.2 1 318 45 45 GLN H H 7.80 0.02 1 319 45 45 GLN HA H 4.22 0.02 1 320 45 45 GLN HB2 H 1.90 0.02 2 321 45 45 GLN HB3 H 1.90 0.02 2 322 45 45 GLN HG2 H 2.52 0.02 2 323 45 45 GLN HG3 H 2.43 0.02 2 324 45 45 GLN HE21 H 7.66 0.02 2 325 45 45 GLN HE22 H 6.60 0.02 2 326 45 45 GLN C C 178.5 0.2 1 327 45 45 GLN CA C 58.3 0.2 1 328 45 45 GLN CB C 29.2 0.2 1 329 45 45 GLN CG C 34.6 0.2 1 330 45 45 GLN N N 119.3 0.2 1 331 45 45 GLN NE2 N 109.9 0.2 1 332 46 46 VAL H H 8.42 0.02 1 333 46 46 VAL HA H 3.40 0.02 1 334 46 46 VAL HB H 2.39 0.02 1 335 46 46 VAL HG1 H 0.94 0.02 2 336 46 46 VAL HG2 H 0.80 0.02 2 337 46 46 VAL C C 177.5 0.2 1 338 46 46 VAL CA C 67.6 0.2 1 339 46 46 VAL CB C 31.3 0.2 1 340 46 46 VAL CG1 C 23.4 0.2 2 341 46 46 VAL CG2 C 21.4 0.2 2 342 46 46 VAL N N 121.0 0.2 1 343 47 47 GLN H H 7.47 0.02 1 344 47 47 GLN HA H 3.89 0.02 1 345 47 47 GLN HB2 H 2.25 0.02 2 346 47 47 GLN HB3 H 2.20 0.02 2 347 47 47 GLN HG2 H 2.57 0.02 2 348 47 47 GLN HG3 H 2.43 0.02 2 349 47 47 GLN HE21 H 7.80 0.02 2 350 47 47 GLN HE22 H 6.89 0.02 2 351 47 47 GLN C C 178.5 0.2 1 352 47 47 GLN CA C 58.8 0.2 1 353 47 47 GLN CB C 27.7 0.2 1 354 47 47 GLN CG C 33.6 0.2 1 355 47 47 GLN N N 115.9 0.2 1 356 47 47 GLN NE2 N 111.9 0.2 1 357 48 48 GLU H H 7.94 0.02 1 358 48 48 GLU HA H 4.12 0.02 1 359 48 48 GLU HB2 H 2.22 0.02 2 360 48 48 GLU HB3 H 2.22 0.02 2 361 48 48 GLU HG2 H 2.46 0.02 2 362 48 48 GLU HG3 H 2.14 0.02 2 363 48 48 GLU C C 178.5 0.2 1 364 48 48 GLU CA C 59.3 0.2 1 365 48 48 GLU CB C 29.8 0.2 1 366 48 48 GLU CG C 35.9 0.2 1 367 48 48 GLU N N 121.4 0.2 1 368 49 49 VAL H H 8.58 0.02 1 369 49 49 VAL HA H 3.59 0.02 1 370 49 49 VAL HB H 2.23 0.02 1 371 49 49 VAL HG1 H 1.13 0.02 2 372 49 49 VAL HG2 H 1.05 0.02 2 373 49 49 VAL CA C 67.2 0.2 1 374 49 49 VAL CB C 31.5 0.2 1 375 49 49 VAL CG1 C 24.6 0.2 2 376 49 49 VAL CG2 C 22.7 0.2 2 377 49 49 VAL N N 120.3 0.2 1 378 50 50 VAL H H 8.35 0.02 1 379 50 50 VAL HA H 3.22 0.02 1 380 50 50 VAL HB H 2.15 0.02 1 381 50 50 VAL HG1 H 1.03 0.02 2 382 50 50 VAL HG2 H 0.73 0.02 2 383 50 50 VAL C C 178.6 0.2 1 384 50 50 VAL CA C 67.5 0.2 1 385 50 50 VAL CB C 31.4 0.2 1 386 50 50 VAL CG1 C 24.7 0.2 . 387 50 50 VAL CG2 C 20.4 0.2 . 388 50 50 VAL N N 118.7 0.2 1 389 51 51 ALA H H 8.32 0.02 1 390 51 51 ALA HA H 3.83 0.02 1 391 51 51 ALA HB H 1.53 0.02 1 392 51 51 ALA C C 180.1 0.2 1 393 51 51 ALA CA C 55.3 0.2 1 394 51 51 ALA CB C 17.7 0.2 1 395 51 51 ALA N N 123.2 0.2 1 396 52 52 LYS H H 8.17 0.02 1 397 52 52 LYS HA H 4.12 0.02 1 398 52 52 LYS C C 180.2 0.2 1 399 52 52 LYS CA C 59.2 0.2 1 400 52 52 LYS CB C 32.7 0.2 1 401 52 52 LYS N N 117.2 0.2 1 402 53 53 LEU H H 8.17 0.02 1 403 53 53 LEU HA H 3.39 0.02 1 404 53 53 LEU HB2 H 1.71 0.02 2 405 53 53 LEU HB3 H 1.71 0.02 2 406 53 53 LEU HG H 0.59 0.02 1 407 53 53 LEU HD1 H 0.93 0.02 2 408 53 53 LEU HD2 H -0.19 0.02 2 409 53 53 LEU C C 176.3 0.2 1 410 53 53 LEU CA C 56.3 0.2 1 411 53 53 LEU CB C 44.3 0.2 1 412 53 53 LEU CG C 29.5 0.2 1 413 53 53 LEU N N 118.6 0.2 1 414 54 54 THR H H 6.99 0.02 1 415 54 54 THR HA H 3.49 0.02 1 416 54 54 THR HB H 2.67 0.02 1 417 54 54 THR HG2 H -0.47 0.02 1 418 54 54 THR C C 173.6 0.2 1 419 54 54 THR CA C 60.8 0.2 1 420 54 54 THR CB C 69.7 0.2 1 421 54 54 THR CG2 C 20.3 0.2 1 422 54 54 THR N N 103.0 0.2 1 423 55 55 ASP H H 6.90 0.02 1 424 55 55 ASP HA H 4.63 0.02 1 425 55 55 ASP HB2 H 2.83 0.02 2 426 55 55 ASP HB3 H 2.54 0.02 2 427 55 55 ASP CA C 52.6 0.2 1 428 55 55 ASP CB C 42.2 0.2 1 429 55 55 ASP N N 126.4 0.2 1 430 56 56 PRO HA H 4.34 0.02 1 431 56 56 PRO HB2 H 2.48 0.02 2 432 56 56 PRO HB3 H 2.01 0.02 2 433 56 56 PRO HG2 H 2.20 0.02 2 434 56 56 PRO HG3 H 2.20 0.02 2 435 56 56 PRO HD2 H 3.89 0.02 2 436 56 56 PRO HD3 H 3.89 0.02 2 437 56 56 PRO C C 178.5 0.2 1 438 56 56 PRO CA C 65.1 0.2 1 439 56 56 PRO CB C 32.1 0.2 1 440 56 56 PRO CG C 27.4 0.2 1 441 56 56 PRO CD C 50.6 0.2 1 442 57 57 GLU H H 8.64 0.02 1 443 57 57 GLU HB2 H 2.30 0.02 2 444 57 57 GLU HB3 H 1.86 0.02 2 445 57 57 GLU C C 176.3 0.2 1 446 57 57 GLU CA C 59.6 0.2 1 447 57 57 GLU CB C 29.4 0.2 1 448 57 57 GLU CG C 33.7 0.2 1 449 57 57 GLU N N 115.7 0.2 1 450 58 58 SER H H 8.18 0.02 1 451 58 58 SER HA H 4.26 0.02 1 452 58 58 SER HB2 H 4.27 0.02 2 453 58 58 SER HB3 H 4.27 0.02 2 454 58 58 SER C C 177.4 0.2 1 455 58 58 SER CA C 62.9 0.2 1 456 58 58 SER CB C 69.3 0.2 1 457 58 58 SER N N 115.0 0.2 1 458 60 60 ALA H H 8.02 0.02 1 459 60 60 ALA HA H 4.63 0.02 1 460 60 60 ALA HB H 1.25 0.02 1 461 60 60 ALA C C 180.6 0.2 1 462 60 60 ALA CA C 53.6 0.2 1 463 60 60 ALA CB C 19.2 0.2 1 464 60 60 ALA N N 123.0 0.2 1 465 61 61 GLN H H 7.50 0.02 1 466 61 61 GLN HA H 4.02 0.02 1 467 61 61 GLN C C 176.9 0.2 1 468 61 61 GLN CA C 54.9 0.2 1 469 61 61 GLN CB C 28.5 0.2 1 470 61 61 GLN CG C 33.0 0.2 1 471 61 61 GLN N N 114.0 0.2 1 472 62 62 ILE H H 7.24 0.02 1 473 62 62 ILE HA H 3.78 0.02 1 474 62 62 ILE HB H 1.86 0.02 1 475 62 62 ILE HG12 H 1.79 0.02 2 476 62 62 ILE HG13 H 1.21 0.02 2 477 62 62 ILE HG2 H 0.97 0.02 1 478 62 62 ILE HD1 H 1.01 0.02 1 479 62 62 ILE C C 176.8 0.2 1 480 62 62 ILE CA C 65.9 0.2 1 481 62 62 ILE CB C 37.7 0.2 1 482 62 62 ILE CG1 C 29.5 0.2 1 483 62 62 ILE CG2 C 16.7 0.2 1 484 62 62 ILE CD1 C 13.1 0.2 1 485 62 62 ILE N N 123.9 0.2 1 486 63 63 ASP H H 7.86 0.02 1 487 63 63 ASP HA H 4.81 0.02 1 488 63 63 ASP HB2 H 3.20 0.02 2 489 63 63 ASP HB3 H 2.60 0.02 2 490 63 63 ASP C C 177.5 0.2 1 491 63 63 ASP CA C 51.7 0.2 1 492 63 63 ASP CB C 40.3 0.2 1 493 63 63 ASP N N 114.1 0.2 1 494 64 64 GLY H H 7.86 0.02 1 495 64 64 GLY HA2 H 4.13 0.02 2 496 64 64 GLY HA3 H 3.86 0.02 2 497 64 64 GLY C C 173.4 0.2 1 498 64 64 GLY CA C 45.9 0.2 1 499 64 64 GLY N N 104.8 0.2 1 500 65 65 VAL H H 7.55 0.02 1 501 65 65 VAL HA H 4.50 0.02 1 502 65 65 VAL HB H 1.70 0.02 1 503 65 65 VAL HG1 H 0.78 0.02 2 504 65 65 VAL HG2 H 0.78 0.02 2 505 65 65 VAL C C 173.3 0.2 1 506 65 65 VAL CA C 60.1 0.2 1 507 65 65 VAL CB C 36.1 0.2 1 508 65 65 VAL CG1 C 20.8 0.2 2 509 65 65 VAL CG2 C 20.8 0.2 2 510 65 65 VAL N N 117.7 0.2 1 511 66 66 VAL H H 8.54 0.02 1 512 66 66 VAL HA H 4.73 0.02 1 513 66 66 VAL HB H 2.02 0.02 1 514 66 66 VAL HG1 H 0.83 0.02 2 515 66 66 VAL HG2 H 0.83 0.02 2 516 66 66 VAL C C 174.3 0.2 1 517 66 66 VAL CA C 61.5 0.2 1 518 66 66 VAL CB C 31.8 0.2 1 519 66 66 VAL CG1 C 24.3 0.2 2 520 66 66 VAL CG2 C 21.2 0.2 2 521 66 66 VAL N N 129.5 0.2 1 522 67 67 SER H H 9.37 0.02 1 523 67 67 SER HA H 5.51 0.02 1 524 67 67 SER HB2 H 4.33 0.02 2 525 67 67 SER HB3 H 3.86 0.02 2 526 67 67 SER CA C 55.7 0.2 1 527 67 67 SER CB C 66.1 0.2 1 528 67 67 SER N N 123.5 0.2 1 529 68 68 LYS C C 177.1 0.2 1 530 69 69 ASP H H 8.42 0.02 1 531 69 69 ASP HA H 4.45 0.02 1 532 69 69 ASP HB2 H 2.68 0.02 2 533 69 69 ASP HB3 H 2.62 0.02 2 534 69 69 ASP C C 178.8 0.2 1 535 69 69 ASP CA C 56.9 0.2 1 536 69 69 ASP CB C 40.4 0.2 1 537 69 69 ASP N N 114.8 0.2 1 538 70 70 GLU H H 7.60 0.02 1 539 70 70 GLU HA H 4.15 0.02 1 540 70 70 GLU HB2 H 2.66 0.02 2 541 70 70 GLU HB3 H 1.56 0.02 2 542 70 70 GLU HG2 H 2.52 0.02 2 543 70 70 GLU HG3 H 2.35 0.02 2 544 70 70 GLU C C 178.0 0.2 1 545 70 70 GLU CA C 59.2 0.2 1 546 70 70 GLU CB C 28.6 0.2 1 547 70 70 GLU CG C 36.4 0.2 1 548 70 70 GLU N N 120.3 0.2 1 549 71 71 ILE H H 8.05 0.02 1 550 71 71 ILE HA H 3.43 0.02 1 551 71 71 ILE HB H 2.10 0.02 1 552 71 71 ILE HG12 H 1.80 0.02 2 553 71 71 ILE HG13 H 0.53 0.02 2 554 71 71 ILE HG2 H 0.97 0.02 1 555 71 71 ILE HD1 H 0.71 0.02 1 556 71 71 ILE C C 177.3 0.2 1 557 71 71 ILE CA C 67.3 0.1 1 558 71 71 ILE CB C 37.8 0.2 1 559 71 71 ILE CG1 C 29.2 0.2 1 560 71 71 ILE CG2 C 18.8 0.2 1 561 71 71 ILE CD1 C 13.3 0.2 1 562 71 71 ILE N N 119.1 0.2 1 563 72 72 GLU H H 8.46 0.02 1 564 72 72 GLU HA H 3.65 0.02 1 565 72 72 GLU HB2 H 2.28 0.02 2 566 72 72 GLU HB3 H 2.12 0.02 2 567 72 72 GLU HG2 H 2.52 0.02 2 568 72 72 GLU HG3 H 2.09 0.02 2 569 72 72 GLU C C 178.0 0.2 1 570 72 72 GLU CA C 61.0 0.2 1 571 72 72 GLU CB C 30.2 0.2 1 572 72 72 GLU CG C 37.8 0.2 1 573 72 72 GLU N N 116.2 0.2 1 574 73 73 LYS H H 8.02 0.02 1 575 73 73 LYS C C 179.0 0.2 1 576 73 73 LYS CA C 59.4 0.2 1 577 73 73 LYS CB C 32.6 0.2 1 578 73 73 LYS CG C 24.9 0.2 1 579 73 73 LYS CD C 28.8 0.2 1 580 73 73 LYS N N 118.6 0.2 1 581 74 74 PHE H H 8.87 0.02 1 582 74 74 PHE HA H 4.32 0.02 1 583 74 74 PHE HB2 H 3.19 0.02 2 584 74 74 PHE HB3 H 2.95 0.02 2 585 74 74 PHE HD1 H 7.59 0.02 3 586 74 74 PHE HD2 H 7.59 0.02 3 587 74 74 PHE HE1 H 7.26 0.02 3 588 74 74 PHE HE2 H 7.26 0.02 3 589 74 74 PHE C C 179.4 0.2 1 590 74 74 PHE CA C 61.3 0.2 1 591 74 74 PHE CB C 38.3 0.2 1 592 74 74 PHE CD1 C 132.2 0.2 3 593 74 74 PHE CD2 C 132.2 0.2 3 594 74 74 PHE CE1 C 130.6 0.2 3 595 74 74 PHE CE2 C 130.6 0.2 3 596 74 74 PHE N N 118.5 0.2 1 597 75 75 ILE H H 8.57 0.02 1 598 75 75 ILE HA H 3.77 0.02 1 599 75 75 ILE HB H 1.94 0.02 1 600 75 75 ILE HG2 H 1.04 0.02 1 601 75 75 ILE HD1 H 0.79 0.02 1 602 75 75 ILE C C 177.9 0.2 1 603 75 75 ILE CA C 66.8 0.2 1 604 75 75 ILE CB C 38.5 0.2 1 605 75 75 ILE CG2 C 18.0 0.2 1 606 75 75 ILE CD1 C 16.0 0.2 1 607 75 75 ILE N N 119.0 0.2 1 608 76 76 ALA H H 8.23 0.02 1 609 76 76 ALA HA H 4.57 0.02 1 610 76 76 ALA HB H 1.51 0.02 1 611 76 76 ALA C C 181.0 0.2 1 612 76 76 ALA CA C 54.6 0.2 1 613 76 76 ALA CB C 18.4 0.2 1 614 76 76 ALA N N 122.2 0.2 1 615 77 77 ASP H H 7.90 0.02 1 616 77 77 ASP HA H 4.44 0.02 1 617 77 77 ASP HB2 H 2.70 0.02 2 618 77 77 ASP HB3 H 2.60 0.02 2 619 77 77 ASP C C 177.2 0.2 1 620 77 77 ASP CA C 56.7 0.2 1 621 77 77 ASP CB C 41.1 0.2 1 622 77 77 ASP N N 117.2 0.2 1 623 78 78 VAL H H 7.73 0.02 1 624 78 78 VAL HA H 3.97 0.02 1 625 78 78 VAL HB H 2.21 0.02 1 626 78 78 VAL HG1 H 1.05 0.02 2 627 78 78 VAL HG2 H 0.85 0.02 2 628 78 78 VAL C C 177.8 0.2 1 629 78 78 VAL CA C 64.8 0.2 1 630 78 78 VAL CB C 32.7 0.2 1 631 78 78 VAL CG1 C 22.5 0.2 2 632 78 78 VAL CG2 C 21.7 0.2 2 633 78 78 VAL N N 118.1 0.2 1 634 79 79 THR H H 8.83 0.02 1 635 79 79 THR HA H 4.10 0.02 1 636 79 79 THR HB H 3.98 0.02 1 637 79 79 THR HG2 H 1.05 0.02 1 638 79 79 THR C C 175.7 0.2 1 639 79 79 THR CA C 69.4 0.2 1 640 79 79 THR CB C 63.1 0.2 1 641 79 79 THR CG2 C 22.5 0.2 1 642 79 79 THR N N 109.8 0.2 1 643 80 80 LYS H H 8.44 0.02 1 644 80 80 LYS HA H 4.01 0.02 1 645 80 80 LYS HB2 H 1.65 0.02 2 646 80 80 LYS HB3 H 1.57 0.02 2 647 80 80 LYS HG2 H 1.38 0.02 2 648 80 80 LYS HG3 H 1.26 0.02 2 649 80 80 LYS CA C 55.7 0.2 1 650 80 80 LYS CB C 28.4 0.2 1 651 80 80 LYS CG C 24.6 0.2 1 652 80 80 LYS CD C 26.7 0.2 1 653 80 80 LYS CE C 44.7 0.2 1 654 80 80 LYS N N 115.7 0.2 1 655 81 81 ASP H H 8.14 0.02 1 656 81 81 ASP HA H 4.85 0.02 1 657 81 81 ASP HB2 H 2.77 0.02 2 658 81 81 ASP HB3 H 2.45 0.02 2 659 81 81 ASP C C 174.4 0.2 1 660 81 81 ASP CA C 51.2 0.2 1 661 81 81 ASP CB C 44.4 0.2 1 662 81 81 ASP N N 119.6 0.2 1 663 82 82 GLU H H 8.81 0.02 1 664 82 82 GLU HA H 4.45 0.02 1 665 82 82 GLU HB2 H 1.90 0.02 2 666 82 82 GLU HB3 H 1.84 0.02 2 667 82 82 GLU CA C 54.2 0.2 1 668 82 82 GLU CB C 29.9 0.2 1 669 82 82 GLU N N 120.5 0.2 1 670 83 83 PRO HA H 4.65 0.02 1 671 83 83 PRO HB2 H 2.19 0.02 2 672 83 83 PRO HB3 H 1.90 0.02 2 673 83 83 PRO HG2 H 2.37 0.02 2 674 83 83 PRO HG3 H 1.96 0.02 2 675 83 83 PRO HD2 H 4.12 0.02 2 676 83 83 PRO HD3 H 3.78 0.02 2 677 83 83 PRO C C 176.9 0.2 1 678 83 83 PRO CA C 62.4 0.2 1 679 83 83 PRO CB C 32.6 0.2 1 680 83 83 PRO CG C 28.4 0.2 1 681 83 83 PRO CD C 51.0 0.2 1 682 84 84 THR H H 9.55 0.02 1 683 84 84 THR HA H 4.59 0.02 1 684 84 84 THR HB H 4.66 0.02 1 685 84 84 THR HG2 H 1.31 0.02 1 686 84 84 THR C C 175.0 0.2 1 687 84 84 THR CA C 59.8 0.2 1 688 84 84 THR CB C 71.7 0.2 1 689 84 84 THR CG2 C 22.2 0.2 1 690 84 84 THR N N 115.3 0.2 1 691 85 85 ALA H H 8.97 0.02 1 692 85 85 ALA HA H 4.06 0.02 1 693 85 85 ALA HB H 1.50 0.02 1 694 85 85 ALA C C 180.9 0.2 1 695 85 85 ALA CA C 55.3 0.2 1 696 85 85 ALA CB C 18.0 0.2 1 697 85 85 ALA N N 124.4 0.2 1 698 86 86 GLN H H 8.68 0.02 1 699 86 86 GLN HA H 4.12 0.02 1 700 86 86 GLN HB2 H 2.17 0.02 2 701 86 86 GLN HB3 H 2.04 0.02 2 702 86 86 GLN HG2 H 2.48 0.02 2 703 86 86 GLN HG3 H 2.43 0.02 2 704 86 86 GLN HE21 H 7.63 0.02 2 705 86 86 GLN HE22 H 6.99 0.02 2 706 86 86 GLN CA C 58.9 0.2 1 707 86 86 GLN CB C 28.1 0.2 1 708 86 86 GLN CG C 34.3 0.2 1 709 86 86 GLN N N 116.5 0.2 1 710 86 86 GLN NE2 N 111.9 0.2 1 711 87 87 ASP H H 7.82 0.02 1 712 87 87 ASP HA H 4.60 0.02 1 713 87 87 ASP HB2 H 3.01 0.02 2 714 87 87 ASP HB3 H 2.50 0.02 2 715 87 87 ASP C C 178.2 0.2 1 716 87 87 ASP CA C 57.8 0.2 1 717 87 87 ASP CB C 39.7 0.2 1 718 87 87 ASP N N 122.3 0.2 1 719 88 88 ILE H H 8.16 0.02 1 720 88 88 ILE HA H 3.48 0.02 1 721 88 88 ILE HB H 1.95 0.02 1 722 88 88 ILE HG12 H 1.88 0.02 2 723 88 88 ILE HG13 H 0.75 0.02 2 724 88 88 ILE HG2 H 0.91 0.02 1 725 88 88 ILE HD1 H 0.88 0.02 1 726 88 88 ILE C C 177.8 0.2 1 727 88 88 ILE CA C 65.8 0.2 1 728 88 88 ILE CB C 38.3 0.2 1 729 88 88 ILE CG1 C 29.6 0.2 1 730 88 88 ILE CG2 C 16.7 0.2 1 731 88 88 ILE CD1 C 14.9 0.2 1 732 88 88 ILE N N 120.9 0.2 1 733 89 89 SER H H 7.97 0.02 1 734 89 89 SER HA H 4.24 0.02 1 735 89 89 SER HB2 H 4.05 0.02 2 736 89 89 SER HB3 H 4.05 0.02 2 737 89 89 SER C C 177.2 0.2 1 738 89 89 SER CA C 61.7 0.2 1 739 89 89 SER CB C 62.7 0.2 1 740 89 89 SER N N 113.2 0.2 1 741 90 90 ARG H H 8.45 0.02 1 742 90 90 ARG HA H 4.11 0.02 1 743 90 90 ARG HB2 H 2.07 0.02 2 744 90 90 ARG HB3 H 2.04 0.02 2 745 90 90 ARG HD2 H 3.31 0.02 2 746 90 90 ARG HD3 H 3.31 0.02 2 747 90 90 ARG CA C 59.9 0.2 1 748 90 90 ARG CB C 31.7 0.2 1 749 90 90 ARG CD C 44.9 0.2 1 750 90 90 ARG N N 123.1 0.2 1 751 91 91 VAL H H 8.14 0.02 1 752 91 91 VAL HA H 3.43 0.02 1 753 91 91 VAL HB H 2.13 0.02 1 754 91 91 VAL HG1 H 1.01 0.02 2 755 91 91 VAL HG2 H 0.78 0.02 2 756 91 91 VAL C C 177.3 0.2 1 757 91 91 VAL CA C 66.8 0.2 1 758 91 91 VAL CB C 31.7 0.2 1 759 91 91 VAL CG1 C 23.6 0.2 . 760 91 91 VAL CG2 C 22.4 0.2 . 761 91 91 VAL N N 119.2 0.2 1 762 92 92 ALA H H 9.02 0.02 1 763 92 92 ALA HA H 3.96 0.02 1 764 92 92 ALA HB H 1.48 0.02 1 765 92 92 ALA C C 179.2 0.2 1 766 92 92 ALA CA C 55.9 0.2 1 767 92 92 ALA CB C 18.4 0.2 1 768 92 92 ALA N N 121.1 0.2 1 769 93 93 SER H H 8.73 0.02 1 770 93 93 SER HA H 4.24 0.02 1 771 93 93 SER HB2 H 4.02 0.02 2 772 93 93 SER HB3 H 4.07 0.02 2 773 93 93 SER C C 177.3 0.2 1 774 93 93 SER CA C 62.0 0.2 1 775 93 93 SER CB C 62.7 0.2 1 776 93 93 SER N N 112.1 0.2 1 777 94 94 ARG H H 7.52 0.02 1 778 94 94 ARG HA H 4.26 0.02 1 779 94 94 ARG HB2 H 2.03 0.02 2 780 94 94 ARG HB3 H 1.97 0.02 2 781 94 94 ARG HG2 H 1.79 0.02 2 782 94 94 ARG HG3 H 1.73 0.02 2 783 94 94 ARG HD2 H 3.26 0.02 2 784 94 94 ARG HD3 H 3.26 0.02 2 785 94 94 ARG C C 179.9 0.2 1 786 94 94 ARG CA C 57.8 0.2 1 787 94 94 ARG CB C 29.2 0.2 1 788 94 94 ARG CG C 27.1 0.2 1 789 94 94 ARG CD C 41.7 0.2 1 790 94 94 ARG N N 122.5 0.2 1 791 95 95 LEU H H 8.35 0.02 1 792 95 95 LEU HA H 4.24 0.02 1 793 95 95 LEU HB2 H 2.25 0.02 2 794 95 95 LEU HB3 H 2.25 0.02 2 795 95 95 LEU HG H 1.48 0.02 1 796 95 95 LEU HD1 H 0.73 0.02 2 797 95 95 LEU HD2 H 0.51 0.02 2 798 95 95 LEU C C 179.0 0.2 1 799 95 95 LEU CA C 58.1 0.2 1 800 95 95 LEU CB C 41.8 0.2 1 801 95 95 LEU CD1 C 27.7 0.2 2 802 95 95 LEU CD2 C 25.1 0.2 2 803 95 95 LEU N N 121.5 0.2 1 804 96 96 ALA H H 8.74 0.02 1 805 96 96 ALA HA H 4.32 0.02 1 806 96 96 ALA HB H 1.55 0.02 1 807 96 96 ALA C C 182.2 0.2 1 808 96 96 ALA CA C 55.1 0.2 1 809 96 96 ALA CB C 18.0 0.2 1 810 96 96 ALA N N 121.9 0.2 1 811 97 97 ALA H H 8.19 0.02 1 812 97 97 ALA HA H 4.23 0.02 1 813 97 97 ALA HB H 1.61 0.02 1 814 97 97 ALA C C 179.2 0.2 1 815 97 97 ALA CA C 54.6 0.2 1 816 97 97 ALA CB C 18.0 0.2 1 817 97 97 ALA N N 121.4 0.2 1 818 98 98 GLY H H 7.71 0.02 1 819 98 98 GLY HA2 H 4.40 0.02 2 820 98 98 GLY HA3 H 3.88 0.02 2 821 98 98 GLY C C 173.7 0.2 1 822 98 98 GLY CA C 44.8 0.2 1 823 98 98 GLY N N 103.5 0.2 1 824 99 99 GLY H H 7.71 0.02 1 825 99 99 GLY HA2 H 3.90 0.02 2 826 99 99 GLY HA3 H 3.70 0.02 2 827 99 99 GLY CA C 45.2 0.2 1 828 99 99 GLY N N 107.6 0.2 1 829 100 100 TRP H H 7.82 0.02 1 830 100 100 TRP HB2 H 3.25 0.02 2 831 100 100 TRP HB3 H 2.81 0.02 2 832 100 100 TRP HD1 H 7.53 0.02 1 833 100 100 TRP HE1 H 10.25 0.02 1 834 100 100 TRP HE3 H 7.87 0.02 1 835 100 100 TRP HZ2 H 7.47 0.02 1 836 100 100 TRP HZ3 H 7.07 0.02 1 837 100 100 TRP HH2 H 7.26 0.02 1 838 100 100 TRP CB C 52.3 0.2 1 839 100 100 TRP CD1 C 126.5 0.2 1 840 100 100 TRP CE3 C 120.6 0.2 1 841 100 100 TRP CZ2 C 114.4 0.2 1 842 100 100 TRP CZ3 C 121.9 0.2 1 843 100 100 TRP CH2 C 125.2 0.2 1 844 100 100 TRP N N 123.6 0.2 1 845 100 100 TRP NE1 N 128.4 0.2 1 846 101 101 PRO HA H 3.93 0.02 1 847 101 101 PRO HB2 H 1.89 0.02 2 848 101 101 PRO HB3 H 1.89 0.02 2 849 101 101 PRO HG2 H 1.78 0.02 2 850 101 101 PRO HG3 H 1.71 0.02 2 851 101 101 PRO HD2 H 3.54 0.02 2 852 101 101 PRO HD3 H 3.41 0.02 2 853 101 101 PRO C C 175.6 0.2 1 854 101 101 PRO CA C 62.6 0.2 1 855 101 101 PRO CB C 34.2 0.2 1 856 101 101 PRO CG C 24.6 0.2 1 857 101 101 PRO CD C 50.0 0.2 1 858 102 102 LEU H H 8.47 0.02 1 859 102 102 LEU N N 122.8 0.2 1 860 103 103 ALA HA H 4.66 0.02 1 861 103 103 ALA HB H 1.27 0.02 1 862 103 103 ALA C C 177.1 0.2 1 863 103 103 ALA CA C 51.5 0.2 1 864 103 103 ALA CB C 21.7 0.2 1 865 104 104 GLY H H 8.70 0.02 1 866 104 104 GLY HA2 H 4.16 0.02 2 867 104 104 GLY HA3 H 3.83 0.02 2 868 104 104 GLY C C 173.9 0.2 1 869 104 104 GLY CA C 45.9 0.2 1 870 104 104 GLY N N 108.5 0.2 1 871 105 105 VAL H H 7.66 0.02 1 872 105 105 VAL HA H 4.22 0.02 1 873 105 105 VAL HB H 1.99 0.02 1 874 105 105 VAL HG1 H 0.80 0.02 2 875 105 105 VAL HG2 H 0.80 0.02 2 876 105 105 VAL C C 174.7 0.2 1 877 105 105 VAL CA C 61.0 0.2 1 878 105 105 VAL CB C 33.1 0.2 1 879 105 105 VAL CG1 C 20.7 0.2 2 880 105 105 VAL CG2 C 20.7 0.2 2 881 105 105 VAL N N 116.7 0.2 1 882 106 106 ASP H H 8.60 0.02 1 883 106 106 ASP HA H 4.67 0.02 1 884 106 106 ASP HB2 H 2.77 0.02 2 885 106 106 ASP HB3 H 2.68 0.02 2 886 106 106 ASP C C 176.5 0.2 1 887 106 106 ASP CA C 54.0 0.2 1 888 106 106 ASP CB C 41.3 0.2 1 889 106 106 ASP N N 125.1 0.2 1 890 107 107 SER H H 8.56 0.02 1 891 107 107 SER HA H 4.32 0.02 1 892 107 107 SER HB2 H 3.97 0.02 2 893 107 107 SER HB3 H 3.86 0.02 2 894 107 107 SER C C 175.4 0.2 1 895 107 107 SER CA C 59.5 0.2 1 896 107 107 SER CB C 63.2 0.2 1 897 107 107 SER N N 117.4 0.2 1 898 108 108 THR H H 8.23 0.02 1 899 108 108 THR HA H 4.26 0.02 1 900 108 108 THR HG2 H 1.25 0.02 1 901 108 108 THR C C 174.8 0.2 1 902 108 108 THR CA C 63.0 0.2 1 903 108 108 THR CB C 69.3 0.2 1 904 108 108 THR CG2 C 21.5 0.2 1 905 108 108 THR N N 115.1 0.2 1 906 109 109 ALA H H 8.02 0.02 1 907 109 109 ALA HA H 4.36 0.02 1 908 109 109 ALA HB H 1.41 0.02 1 909 109 109 ALA C C 177.5 0.2 1 910 109 109 ALA CA C 52.5 0.2 1 911 109 109 ALA CB C 19.1 0.2 1 912 109 109 ALA N N 125.0 0.2 1 913 110 110 LEU H H 7.88 0.02 1 914 110 110 LEU HA H 4.35 0.02 1 915 110 110 LEU HB2 H 1.68 0.02 2 916 110 110 LEU HB3 H 1.57 0.02 2 917 110 110 LEU HG H 1.57 0.02 1 918 110 110 LEU HD1 H 0.89 0.02 2 919 110 110 LEU HD2 H 0.84 0.02 2 920 110 110 LEU C C 176.8 0.2 1 921 110 110 LEU CA C 55.0 0.2 1 922 110 110 LEU CB C 42.0 0.2 1 923 110 110 LEU CG C 26.7 0.2 1 924 110 110 LEU CD1 C 25.0 0.2 2 925 110 110 LEU CD2 C 23.3 0.2 2 926 110 110 LEU N N 119.4 0.2 1 927 111 111 ASN H H 8.23 0.02 1 928 111 111 ASN HA H 4.73 0.02 1 929 111 111 ASN HB2 H 2.85 0.02 2 930 111 111 ASN HB3 H 2.74 0.02 2 931 111 111 ASN HD21 H 7.62 0.02 2 932 111 111 ASN HD22 H 6.91 0.02 2 933 111 111 ASN C C 173.6 0.2 1 934 111 111 ASN CA C 52.9 0.2 1 935 111 111 ASN CB C 39.0 0.2 1 936 111 111 ASN N N 118.7 0.2 1 937 111 111 ASN ND2 N 112.8 0.2 1 938 112 112 ALA H H 7.84 0.02 1 939 112 112 ALA HA H 4.13 0.02 1 940 112 112 ALA HB H 1.34 0.02 1 941 112 112 ALA CA C 53.8 0.2 1 942 112 112 ALA CB C 20.2 0.2 1 943 112 112 ALA N N 129.3 0.2 1 stop_ save_