data_18010 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; FF11-60 ; _BMRB_accession_number 18010 _BMRB_flat_file_name bmr18010.str _Entry_type original _Submission_date 2011-10-19 _Accession_date 2011-10-19 _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 Barette Julia . . 2 Velyvis Algirdas . . 3 Religa Tomasz L. . 4 Korzhnev Dmitry M. . 5 Kay Lewis E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 308 "13C chemical shifts" 217 "15N chemical shifts" 51 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-15 update BMRB 'update entry citation' 2011-11-21 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 5537 'Entry for the full length FF domain native state' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Cross-validation of the structure of a transiently formed and low populated FF domain folding intermediate determined by relaxation dispersion NMR and CS-Rosetta.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22148426 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Barette Julia . . 2 Velyvis Algirdas . . 3 Religa Tomasz L. . 4 Korzhnev Dmitry M. . 5 Kay Lewis E. . stop_ _Journal_abbreviation 'J. Phys. Chem. B' _Journal_name_full 'The journal of physical chemistry. B' _Journal_volume 116 _Journal_issue 23 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6637 _Page_last 6644 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name FF11-60 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label FF11-60 $FF11-60 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_FF11-60 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common FF11-60 _Molecular_mass 5088.965 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 50 _Mol_residue_sequence ; GNTKEEAKQAFKELLKEKRV PSNASWEQAMKMIINDPRYS ALAKLSEKKQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 11 GLY 2 12 ASN 3 13 THR 4 14 LYS 5 15 GLU 6 16 GLU 7 17 ALA 8 18 LYS 9 19 GLN 10 20 ALA 11 21 PHE 12 22 LYS 13 23 GLU 14 24 LEU 15 25 LEU 16 26 LYS 17 27 GLU 18 28 LYS 19 29 ARG 20 30 VAL 21 31 PRO 22 32 SER 23 33 ASN 24 34 ALA 25 35 SER 26 36 TRP 27 37 GLU 28 38 GLN 29 39 ALA 30 40 MET 31 41 LYS 32 42 MET 33 43 ILE 34 44 ILE 35 45 ASN 36 46 ASP 37 47 PRO 38 48 ARG 39 49 TYR 40 50 SER 41 51 ALA 42 52 LEU 43 53 ALA 44 54 LYS 45 55 LEU 46 56 SER 47 57 GLU 48 58 LYS 49 59 LYS 50 60 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-15 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 17489 FF_Domain_L24A 98.00 70 97.96 97.96 5.74e-24 BMRB 19591 FF_domain_L24A_mutant 98.00 71 97.96 97.96 6.42e-24 BMRB 26520 A39G_FF 98.00 71 100.00 100.00 8.49e-25 PDB 1UZC "The Structure Of An Ff Domain From Human HypaFBP11" 98.00 71 100.00 100.00 8.13e-25 PDB 2KZG "A Transient And Low Populated Protein Folding Intermediate At Atomic Resolution" 98.00 71 100.00 100.00 8.13e-25 PDB 2L9V "Nmr Structure Of The Ff Domain L24a Mutant's Folding Transition State" 96.00 49 97.92 97.92 4.26e-23 PDB 2LKS Ff11-60 100.00 50 100.00 100.00 5.33e-26 DBJ BAB15016 "unnamed protein product [Homo sapiens]" 98.00 323 100.00 100.00 9.82e-24 DBJ BAB61719 "formin binding protein 11-related protein [Gallus gallus]" 98.00 853 100.00 100.00 3.10e-22 DBJ BAB68206 "formin binding protein 11-related protein, partial [Gallus gallus]" 98.00 1070 100.00 100.00 3.27e-22 DBJ BAG60744 "unnamed protein product [Homo sapiens]" 98.00 816 100.00 100.00 2.45e-22 GB AAC27501 "huntingtin-interacting protein HYPA/FBP11 [Homo sapiens]" 98.00 423 97.96 97.96 5.48e-23 GB AAC27506 "huntingtin-interacting protein HYPA/FBP11 [Homo sapiens]" 98.00 452 97.96 97.96 8.68e-23 GB AAD39463 "formin binding protein 11 [Mus musculus]" 98.00 953 100.00 100.00 3.42e-22 GB AAH11788 "PRPF40A protein, partial [Homo sapiens]" 98.00 411 100.00 100.00 1.42e-23 GB AAH29414 "PRPF40A protein, partial [Homo sapiens]" 98.00 414 100.00 100.00 1.71e-23 REF NP_001099950 "pre-mRNA-processing factor 40 homolog A [Rattus norvegicus]" 98.00 953 100.00 100.00 3.42e-22 REF NP_001121292 "PRP40 pre-mRNA processing factor 40 homolog A [Xenopus laevis]" 98.00 487 97.96 100.00 3.06e-22 REF NP_001231502 "pre-mRNA-processing factor 40 homolog A [Sus scrofa]" 98.00 957 100.00 100.00 3.36e-22 REF NP_001243869 "pre-mRNA-processing factor 40 homolog A isoform 1 [Xenopus (Silurana) tropicalis]" 98.00 922 97.96 100.00 9.65e-22 REF NP_001243870 "pre-mRNA-processing factor 40 homolog A isoform 2 [Xenopus (Silurana) tropicalis]" 98.00 917 97.96 100.00 9.06e-22 SP O75400 "RecName: Full=Pre-mRNA-processing factor 40 homolog A; AltName: Full=Fas ligand-associated factor 1; AltName: Full=Formin-bindi" 98.00 957 100.00 100.00 3.17e-22 SP Q9R1C7 "RecName: Full=Pre-mRNA-processing factor 40 homolog A; AltName: Full=Formin-binding protein 11; Short=FBP-11; AltName: Full=For" 98.00 953 100.00 100.00 3.42e-22 TPG DAA32724 "TPA: formin binding protein 3-like [Bos taurus]" 98.00 929 100.00 100.00 3.03e-22 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $FF11-60 Human 9606 Eukaryota Metazoa Homo sapiens Hypa/FBP11 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 _Details $FF11-60 'recombinant technology' . Escherichia coli BL21(DE3) 'pRSET A' ; N-His6-Lyp-Thr-FF11-60-C, His6 - Histag, Lyp - Lipoil Domain Solublity Tag, Thr - Thrombin Cleavage Site, FF11-60 - FF11-60 ; stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details FF11-60 loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium acetate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' $FF11-60 1 mM '[U-100% 13C; U-100% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'FF11-60 A51L mutant to remove Ala chemical shift ambiguity' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium acetate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' $FF11-60 1 mM '[U-100% 13C; U-100% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details 'FF11-60 10% 13C-labelled sample for stereospecific methyl assignment experiment' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling '20mM sodium acetate' 20 mM 'natural abundance' '50 mM sodium chloride' 50 mM 'natural abundance' '0.05% sodium azide' 0.05 % 'natural abundance' $FF11-60 1 mM '[U-10% 13C; U-100% 15N]' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.23 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_TALOS+ _Saveframe_category software _Name TALOS+ _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ save_spectrometer_2 _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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCACONNH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCACONNH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCC-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCC-TOCSY' _Sample_label $sample_1 save_ save_3D_CCC-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCC-TOCSY' _Sample_label $sample_1 save_ save_3D_HACACONNH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HACACONNH' _Sample_label $sample_1 save_ save_3D_NC-NOESY_(simultaneous_N_and_C)_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NC-NOESY (simultaneous N and C)' _Sample_label $sample_1 save_ save_3D_methyl-methyl_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D methyl-methyl NOESY' _Sample_label $sample_2 save_ save_3D_1H(ALA)-13C(ALA)-1H_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H(ALA)-13C(ALA)-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 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' 0.070 . M pH 4.8 . pH pressure 1 . atm temperature 273 . 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 acetate C 13 'methyl carbon' ppm 25.85 na direct . . . 1.0 water H 1 protons ppm 4.773 internal direct . . . 1.0 urea N 15 nitrogen ppm 78.98 na direct . . . 1.0 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 '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCACONNH' '3D HNCO' '3D HNCACB' '3D HCC-TOCSY' '3D CCC-TOCSY' '3D HACACONNH' '3D NC-NOESY (simultaneous N and C)' 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 FF11-60 _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 11 1 GLY HA2 H 3.88 0.03 1 2 11 1 GLY HA3 H 3.88 0.03 1 3 11 1 GLY CA C 43.01 0.2 1 4 12 2 ASN H H 8.78 0.03 1 5 12 2 ASN HA H 4.89 0.03 1 6 12 2 ASN HB2 H 2.90 0.03 2 7 12 2 ASN HB3 H 2.80 0.03 2 8 12 2 ASN HD21 H 7.65 0.03 2 9 12 2 ASN HD22 H 6.95 0.03 2 10 12 2 ASN C C 175.53 0.2 1 11 12 2 ASN CA C 53.16 0.2 1 12 12 2 ASN CB C 39.08 0.2 1 13 12 2 ASN N N 119.15 0.2 1 14 12 2 ASN ND2 N 112.99 0.2 1 15 13 3 THR H H 8.33 0.03 1 16 13 3 THR HA H 4.31 0.03 1 17 13 3 THR HB H 4.30 0.03 1 18 13 3 THR HG2 H 1.25 0.03 1 19 13 3 THR C C 175.14 0.2 1 20 13 3 THR CA C 62.72 0.2 1 21 13 3 THR CB C 69.81 0.2 1 22 13 3 THR CG2 C 21.69 0.2 1 23 13 3 THR N N 115.41 0.2 1 24 14 4 LYS H H 8.48 0.03 1 25 14 4 LYS HA H 4.18 0.03 1 26 14 4 LYS HB2 H 1.86 0.03 1 27 14 4 LYS HB3 H 1.86 0.03 1 28 14 4 LYS HG2 H 1.44 0.03 1 29 14 4 LYS HG3 H 1.44 0.03 1 30 14 4 LYS HD2 H 1.69 0.03 1 31 14 4 LYS HD3 H 1.69 0.03 1 32 14 4 LYS HE2 H 2.99 0.03 1 33 14 4 LYS HE3 H 2.99 0.03 1 34 14 4 LYS C C 177.77 0.2 1 35 14 4 LYS CA C 57.62 0.2 1 36 14 4 LYS CB C 32.58 0.2 1 37 14 4 LYS CG C 24.67 0.2 1 38 14 4 LYS CD C 28.84 0.2 1 39 14 4 LYS CE C 41.81 0.2 1 40 14 4 LYS N N 123.25 0.2 1 41 15 5 GLU H H 8.33 0.03 1 42 15 5 GLU HA H 4.21 0.03 1 43 15 5 GLU HB2 H 2.29 0.03 1 44 15 5 GLU HB3 H 2.29 0.03 1 45 15 5 GLU HG2 H 2.29 0.03 1 46 15 5 GLU HG3 H 2.29 0.03 1 47 15 5 GLU C C 177.39 0.2 1 48 15 5 GLU CA C 57.74 0.2 1 49 15 5 GLU CB C 29.96 0.2 1 50 15 5 GLU CG C 35.82 0.2 1 51 15 5 GLU N N 121.27 0.2 1 52 16 6 GLU H H 8.35 0.03 1 53 16 6 GLU HA H 4.16 0.03 1 54 16 6 GLU HB2 H 2.03 0.03 1 55 16 6 GLU HB3 H 2.03 0.03 1 56 16 6 GLU HG2 H 2.33 0.03 1 57 16 6 GLU HG3 H 2.33 0.03 1 58 16 6 GLU C C 177.74 0.2 1 59 16 6 GLU CA C 57.74 0.2 1 60 16 6 GLU CB C 29.96 0.2 1 61 16 6 GLU CG C 36.09 0.2 1 62 16 6 GLU N N 121.48 0.2 1 63 17 7 ALA H H 8.23 0.03 1 64 17 7 ALA HA H 4.19 0.03 1 65 17 7 ALA HB H 1.42 0.03 1 66 17 7 ALA C C 178.58 0.2 1 67 17 7 ALA CA C 53.63 0.2 1 68 17 7 ALA CB C 18.87 0.2 1 69 17 7 ALA N N 124.39 0.2 1 70 18 8 LYS H H 8.07 0.03 1 71 18 8 LYS HA H 4.01 0.03 1 72 18 8 LYS HB2 H 1.86 0.03 1 73 18 8 LYS HB3 H 1.86 0.03 1 74 18 8 LYS HG2 H 1.46 0.03 1 75 18 8 LYS HG3 H 1.46 0.03 1 76 18 8 LYS HD2 H 1.70 0.03 1 77 18 8 LYS HD3 H 1.70 0.03 1 78 18 8 LYS HE2 H 2.99 0.03 1 79 18 8 LYS HE3 H 2.99 0.03 1 80 18 8 LYS C C 177.96 0.2 1 81 18 8 LYS CA C 58.06 0.2 1 82 18 8 LYS CB C 32.74 0.2 1 83 18 8 LYS CG C 24.67 0.2 1 84 18 8 LYS CD C 28.95 0.2 1 85 18 8 LYS CE C 41.80 0.2 1 86 18 8 LYS N N 119.38 0.2 1 87 19 9 GLN H H 8.14 0.03 1 88 19 9 GLN HA H 4.23 0.03 1 89 19 9 GLN HB2 H 2.09 0.03 1 90 19 9 GLN HB3 H 2.09 0.03 1 91 19 9 GLN HG2 H 2.43 0.03 1 92 19 9 GLN HG3 H 2.43 0.03 1 93 19 9 GLN C C 176.55 0.2 1 94 19 9 GLN CA C 57.19 0.2 1 95 19 9 GLN CB C 28.82 0.2 1 96 19 9 GLN CG C 33.25 0.2 1 97 19 9 GLN N N 120.23 0.2 1 98 20 10 ALA H H 8.18 0.03 1 99 20 10 ALA HA H 4.20 0.03 1 100 20 10 ALA HB H 1.35 0.03 1 101 20 10 ALA C C 178.73 0.2 1 102 20 10 ALA CA C 53.82 0.2 1 103 20 10 ALA CB C 18.84 0.2 1 104 20 10 ALA N N 123.74 0.2 1 105 21 11 PHE H H 8.18 0.03 1 106 21 11 PHE HA H 4.40 0.03 1 107 21 11 PHE HB2 H 3.18 0.03 1 108 21 11 PHE HB3 H 3.18 0.03 1 109 21 11 PHE HD1 H 7.21 0.03 1 110 21 11 PHE HD2 H 7.21 0.03 1 111 21 11 PHE HE1 H 7.21 0.03 1 112 21 11 PHE HE2 H 7.21 0.03 1 113 21 11 PHE C C 176.38 0.2 1 114 21 11 PHE CA C 59.12 0.2 1 115 21 11 PHE CB C 39.32 0.2 1 116 21 11 PHE CD1 C 130.64 0.2 1 117 21 11 PHE CD2 C 130.64 0.2 1 118 21 11 PHE CE1 C 130.44 0.2 1 119 21 11 PHE CE2 C 130.44 0.2 1 120 21 11 PHE N N 118.79 0.2 1 121 22 12 LYS H H 7.98 0.03 1 122 22 12 LYS HA H 4.01 0.03 1 123 22 12 LYS HB2 H 1.86 0.03 1 124 22 12 LYS HB3 H 1.86 0.03 1 125 22 12 LYS HG2 H 1.46 0.03 1 126 22 12 LYS HG3 H 1.46 0.03 1 127 22 12 LYS HD2 H 1.70 0.03 1 128 22 12 LYS HD3 H 1.70 0.03 1 129 22 12 LYS HE2 H 2.99 0.03 1 130 22 12 LYS HE3 H 2.99 0.03 1 131 22 12 LYS C C 177.95 0.2 1 132 22 12 LYS CA C 58.72 0.2 1 133 22 12 LYS CB C 32.77 0.2 1 134 22 12 LYS CG C 24.67 0.2 1 135 22 12 LYS CD C 28.95 0.2 1 136 22 12 LYS CE C 41.80 0.2 1 137 22 12 LYS N N 120.47 0.2 1 138 23 13 GLU H H 8.14 0.03 1 139 23 13 GLU HA H 4.18 0.03 1 140 23 13 GLU HB2 H 2.08 0.03 1 141 23 13 GLU HB3 H 2.08 0.03 1 142 23 13 GLU HG2 H 2.35 0.03 1 143 23 13 GLU HG3 H 2.35 0.03 1 144 23 13 GLU C C 178.17 0.2 1 145 23 13 GLU CA C 56.84 0.2 1 146 23 13 GLU CB C 29.49 0.2 1 147 23 13 GLU CG C 35.62 0.2 1 148 23 13 GLU N N 120.06 0.2 1 149 24 14 LEU H H 8.03 0.03 1 150 24 14 LEU HA H 4.40 0.03 1 151 24 14 LEU HB2 H 1.68 0.03 1 152 24 14 LEU HB3 H 1.68 0.03 1 153 24 14 LEU HG H 1.71 0.03 1 154 24 14 LEU HD1 H 0.85 0.03 1 155 24 14 LEU HD2 H 0.82 0.03 1 156 24 14 LEU C C 178.26 0.2 1 157 24 14 LEU CA C 56.84 0.2 1 158 24 14 LEU CB C 42.09 0.2 1 159 24 14 LEU CG C 26.81 0.2 1 160 24 14 LEU CD1 C 24.67 0.2 1 161 24 14 LEU CD2 C 23.96 0.2 1 162 24 14 LEU N N 122.36 0.2 1 163 25 15 LEU H H 7.99 0.03 1 164 25 15 LEU HA H 4.06 0.03 1 165 25 15 LEU HB2 H 1.51 0.03 1 166 25 15 LEU HB3 H 1.51 0.03 1 167 25 15 LEU HG H 1.52 0.03 1 168 25 15 LEU HD1 H 0.78 0.03 1 169 25 15 LEU HD2 H 0.75 0.03 1 170 25 15 LEU C C 177.99 0.2 1 171 25 15 LEU CA C 56.54 0.2 1 172 25 15 LEU CB C 41.92 0.2 1 173 25 15 LEU CG C 26.56 0.2 1 174 25 15 LEU CD1 C 24.91 0.2 1 175 25 15 LEU CD2 C 23.18 0.2 1 176 25 15 LEU N N 120.26 0.2 1 177 26 16 LYS H H 7.89 0.03 1 178 26 16 LYS HA H 4.20 0.03 1 179 26 16 LYS HB2 H 1.82 0.03 1 180 26 16 LYS HB3 H 1.82 0.03 1 181 26 16 LYS HG2 H 1.49 0.03 1 182 26 16 LYS HG3 H 1.49 0.03 1 183 26 16 LYS HD2 H 1.67 0.03 1 184 26 16 LYS HD3 H 1.67 0.03 1 185 26 16 LYS HE2 H 2.94 0.03 1 186 26 16 LYS HE3 H 2.94 0.03 1 187 26 16 LYS C C 177.94 0.2 1 188 26 16 LYS CA C 57.61 0.2 1 189 26 16 LYS CB C 32.80 0.2 1 190 26 16 LYS CG C 24.79 0.2 1 191 26 16 LYS CD C 24.61 0.2 1 192 26 16 LYS CE C 41.81 0.2 1 193 26 16 LYS N N 120.68 0.2 1 194 27 17 GLU H H 8.17 0.03 1 195 27 17 GLU HA H 4.18 0.03 1 196 27 17 GLU HB2 H 2.07 0.03 1 197 27 17 GLU HB3 H 2.07 0.03 1 198 27 17 GLU HG2 H 2.35 0.03 1 199 27 17 GLU HG3 H 2.35 0.03 1 200 27 17 GLU CA C 57.01 0.2 1 201 27 17 GLU CB C 28.93 0.2 1 202 27 17 GLU CG C 35.64 0.2 1 203 27 17 GLU N N 120.47 0.2 1 204 29 19 ARG HA H 4.25 0.03 1 205 29 19 ARG HB2 H 1.82 0.03 1 206 29 19 ARG HB3 H 1.82 0.03 1 207 29 19 ARG HG2 H 1.58 0.03 1 208 29 19 ARG HG3 H 1.58 0.03 1 209 29 19 ARG HD2 H 3.18 0.03 1 210 29 19 ARG HD3 H 3.18 0.03 1 211 29 19 ARG HE H 7.24 0.03 1 212 29 19 ARG C C 175.92 0.2 1 213 29 19 ARG CA C 55.94 0.2 1 214 29 19 ARG CB C 30.18 0.2 1 215 29 19 ARG CG C 26.94 0.2 1 216 29 19 ARG CD C 43.00 0.2 1 217 29 19 ARG NE N 85.12 0.2 1 218 30 20 VAL H H 7.99 0.03 1 219 30 20 VAL HA H 4.33 0.03 1 220 30 20 VAL HB H 1.99 0.03 1 221 30 20 VAL HG1 H 0.90 0.03 1 222 30 20 VAL HG2 H 0.86 0.03 1 223 30 20 VAL CA C 59.66 0.2 1 224 30 20 VAL CB C 32.78 0.2 1 225 30 20 VAL CG1 C 21.09 0.2 1 226 30 20 VAL CG2 C 20.71 0.2 1 227 30 20 VAL N N 121.11 0.2 1 228 31 21 PRO HA H 4.42 0.03 1 229 31 21 PRO HB2 H 2.33 0.03 1 230 31 21 PRO HB3 H 2.33 0.03 1 231 31 21 PRO HG2 H 1.96 0.03 1 232 31 21 PRO HG3 H 1.96 0.03 1 233 31 21 PRO HD2 H 3.88 0.03 2 234 31 21 PRO HD3 H 3.55 0.03 2 235 31 21 PRO CA C 62.70 0.2 1 236 31 21 PRO CB C 32.39 0.2 1 237 31 21 PRO CG C 27.29 0.2 1 238 31 21 PRO CD C 50.82 0.2 1 239 32 22 SER H H 8.53 0.03 1 240 32 22 SER HA H 4.31 0.03 1 241 32 22 SER HB2 H 3.93 0.03 1 242 32 22 SER HB3 H 3.93 0.03 1 243 32 22 SER C C 174.60 0.2 1 244 32 22 SER CA C 59.37 0.2 1 245 32 22 SER CB C 63.87 0.2 1 246 32 22 SER N N 116.50 0.2 1 247 33 23 ASN H H 8.31 0.03 1 248 33 23 ASN HA H 4.72 0.03 1 249 33 23 ASN HB2 H 2.89 0.03 1 250 33 23 ASN HB3 H 2.89 0.03 1 251 33 23 ASN HD21 H 7.60 0.03 2 252 33 23 ASN HD22 H 6.87 0.03 2 253 33 23 ASN C C 175.22 0.2 1 254 33 23 ASN CA C 52.95 0.2 1 255 33 23 ASN CB C 38.30 0.2 1 256 33 23 ASN N N 119.05 0.2 1 257 33 23 ASN ND2 N 112.57 0.2 1 258 34 24 ALA H H 7.96 0.03 1 259 34 24 ALA HA H 4.30 0.03 1 260 34 24 ALA HB H 1.35 0.03 1 261 34 24 ALA C C 178.10 0.2 1 262 34 24 ALA CA C 53.02 0.2 1 263 34 24 ALA CB C 19.26 0.2 1 264 34 24 ALA N N 123.61 0.2 1 265 35 25 SER H H 8.35 0.03 1 266 35 25 SER HA H 4.49 0.03 1 267 35 25 SER HB2 H 4.16 0.03 1 268 35 25 SER HB3 H 4.16 0.03 1 269 35 25 SER C C 175.38 0.2 1 270 35 25 SER CA C 58.29 0.2 1 271 35 25 SER CB C 64.10 0.2 1 272 35 25 SER N N 116.14 0.2 1 273 36 26 TRP H H 8.57 0.03 1 274 36 26 TRP HA H 4.31 0.03 1 275 36 26 TRP HB2 H 3.24 0.03 1 276 36 26 TRP HB3 H 3.24 0.03 1 277 36 26 TRP HD1 H 7.22 0.03 1 278 36 26 TRP HE3 H 7.43 0.03 1 279 36 26 TRP HZ3 H 6.99 0.03 1 280 36 26 TRP C C 177.06 0.2 1 281 36 26 TRP CA C 59.19 0.2 1 282 36 26 TRP CB C 28.72 0.2 1 283 36 26 TRP CD1 C 126.36 0.2 1 284 36 26 TRP CE3 C 120.01 0.2 1 285 36 26 TRP CZ3 C 120.57 0.2 1 286 36 26 TRP N N 123.67 0.2 1 287 37 27 GLU H H 8.32 0.03 1 288 37 27 GLU HA H 3.74 0.03 1 289 37 27 GLU HB2 H 1.91 0.03 1 290 37 27 GLU HB3 H 1.91 0.03 1 291 37 27 GLU HG2 H 2.14 0.03 1 292 37 27 GLU HG3 H 2.14 0.03 1 293 37 27 GLU C C 178.57 0.2 1 294 37 27 GLU CA C 59.46 0.2 1 295 37 27 GLU CB C 29.30 0.2 1 296 37 27 GLU CG C 36.05 0.2 1 297 37 27 GLU N N 119.05 0.2 1 298 38 28 GLN H H 7.79 0.03 1 299 38 28 GLN HA H 3.98 0.03 1 300 38 28 GLN HB2 H 2.13 0.03 1 301 38 28 GLN HB3 H 2.13 0.03 1 302 38 28 GLN HG2 H 2.38 0.03 1 303 38 28 GLN HG3 H 2.38 0.03 1 304 38 28 GLN HE21 H 6.88 0.03 2 305 38 28 GLN HE22 H 7.45 0.03 2 306 38 28 GLN C C 177.94 0.2 1 307 38 28 GLN CA C 56.63 0.2 1 308 38 28 GLN CB C 30.42 0.2 1 309 38 28 GLN CG C 33.57 0.2 1 310 38 28 GLN N N 118.90 0.2 1 311 38 28 GLN NE2 N 111.99 0.2 1 312 39 29 ALA H H 8.17 0.03 1 313 39 29 ALA HA H 3.98 0.03 1 314 39 29 ALA HB H 1.25 0.03 1 315 39 29 ALA C C 179.11 0.2 1 316 39 29 ALA CA C 54.56 0.2 1 317 39 29 ALA CB C 18.58 0.2 1 318 39 29 ALA N N 122.81 0.2 1 319 40 30 MET H H 8.15 0.03 1 320 40 30 MET HA H 4.07 0.03 1 321 40 30 MET HB2 H 2.05 0.03 1 322 40 30 MET HB3 H 2.05 0.03 1 323 40 30 MET HG2 H 2.24 0.03 1 324 40 30 MET HG3 H 2.24 0.03 1 325 40 30 MET HE H 1.78 0.03 1 326 40 30 MET C C 177.71 0.2 1 327 40 30 MET CA C 56.93 0.2 1 328 40 30 MET CB C 32.00 0.2 1 329 40 30 MET CG C 31.58 0.2 1 330 40 30 MET CE C 17.12 0.2 1 331 40 30 MET N N 116.27 0.2 1 332 41 31 LYS H H 7.62 0.03 1 333 41 31 LYS HA H 3.96 0.03 1 334 41 31 LYS HB2 H 1.78 0.03 1 335 41 31 LYS HB3 H 1.78 0.03 1 336 41 31 LYS HG2 H 1.39 0.03 2 337 41 31 LYS HG3 H 1.51 0.03 2 338 41 31 LYS HD2 H 2.04 0.03 1 339 41 31 LYS HD3 H 2.04 0.03 1 340 41 31 LYS C C 177.86 0.2 1 341 41 31 LYS CA C 58.58 0.2 1 342 41 31 LYS CB C 32.44 0.2 1 343 41 31 LYS CG C 24.92 0.2 1 344 41 31 LYS CD C 29.07 0.2 1 345 41 31 LYS CE C 41.80 0.2 1 346 41 31 LYS N N 118.73 0.2 1 347 42 32 MET H H 7.68 0.03 1 348 42 32 MET HA H 4.26 0.03 1 349 42 32 MET HB2 H 2.09 0.03 1 350 42 32 MET HB3 H 2.09 0.03 1 351 42 32 MET HG2 H 2.55 0.03 2 352 42 32 MET HG3 H 2.71 0.03 2 353 42 32 MET HE H 2.05 0.03 1 354 42 32 MET C C 177.46 0.2 1 355 42 32 MET CA C 57.23 0.2 1 356 42 32 MET CB C 32.85 0.2 1 357 42 32 MET CG C 32.54 0.2 1 358 42 32 MET CE C 16.98 0.2 1 359 42 32 MET N N 117.33 0.2 1 360 43 33 ILE H H 7.74 0.03 1 361 43 33 ILE HA H 4.05 0.03 1 362 43 33 ILE HB H 1.91 0.03 1 363 43 33 ILE HG12 H 1.44 0.03 1 364 43 33 ILE HG13 H 1.44 0.03 1 365 43 33 ILE HG2 H 0.74 0.03 1 366 43 33 ILE HD1 H 0.75 0.03 1 367 43 33 ILE C C 176.78 0.2 1 368 43 33 ILE CA C 62.83 0.2 1 369 43 33 ILE CB C 38.70 0.2 1 370 43 33 ILE CG1 C 27.29 0.2 1 371 43 33 ILE CG2 C 17.54 0.2 1 372 43 33 ILE CD1 C 13.34 0.2 1 373 43 33 ILE N N 118.21 0.2 1 374 44 34 ILE H H 7.77 0.03 1 375 44 34 ILE HA H 4.11 0.03 1 376 44 34 ILE HB H 1.55 0.03 1 377 44 34 ILE HG12 H 1.37 0.03 1 378 44 34 ILE HG13 H 1.37 0.03 1 379 44 34 ILE HG2 H 0.82 0.03 1 380 44 34 ILE HD1 H 0.69 0.03 1 381 44 34 ILE C C 175.92 0.2 1 382 44 34 ILE CA C 62.68 0.2 1 383 44 34 ILE CB C 38.91 0.2 1 384 44 34 ILE CG1 C 27.81 0.2 1 385 44 34 ILE CG2 C 17.29 0.2 1 386 44 34 ILE CD1 C 13.34 0.2 1 387 44 34 ILE N N 119.00 0.2 1 388 45 35 ASN H H 7.87 0.03 1 389 45 35 ASN HA H 4.72 0.03 1 390 45 35 ASN HB2 H 2.72 0.03 2 391 45 35 ASN HB3 H 2.86 0.03 2 392 45 35 ASN HD21 H 7.71 0.03 1 393 45 35 ASN HD22 H 6.91 0.03 1 394 45 35 ASN C C 174.60 0.2 1 395 45 35 ASN CA C 53.23 0.2 1 396 45 35 ASN CB C 39.09 0.2 1 397 45 35 ASN N N 118.21 0.2 1 398 45 35 ASN ND2 N 113.29 0.2 1 399 46 36 ASP H H 7.92 0.03 1 400 46 36 ASP HA H 4.93 0.03 1 401 46 36 ASP HB2 H 3.08 0.03 2 402 46 36 ASP HB3 H 2.66 0.03 2 403 46 36 ASP C C 175.63 0.03 1 404 46 36 ASP CA C 51.97 0.2 1 405 46 36 ASP CB C 43.13 0.2 1 406 46 36 ASP N N 123.51 0.2 1 407 47 37 PRO HA H 4.45 0.03 1 408 47 37 PRO HB2 H 2.38 0.03 1 409 47 37 PRO HB3 H 2.38 0.03 1 410 47 37 PRO HG2 H 2.05 0.03 1 411 47 37 PRO HG3 H 2.05 0.03 1 412 47 37 PRO HD2 H 3.97 0.03 1 413 47 37 PRO HD3 H 3.97 0.03 1 414 47 37 PRO C C 178.10 0.2 1 415 47 37 PRO CA C 64.09 0.2 1 416 47 37 PRO CB C 32.04 0.2 1 417 47 37 PRO CG C 27.04 0.2 1 418 47 37 PRO CD C 51.00 0.2 1 419 48 38 ARG H H 8.78 0.03 1 420 48 38 ARG HA H 4.09 0.03 1 421 48 38 ARG HB2 H 1.38 0.03 1 422 48 38 ARG HB3 H 1.38 0.03 1 423 48 38 ARG HG2 H 1.54 0.03 1 424 48 38 ARG HG3 H 1.54 0.03 1 425 48 38 ARG HD2 H 3.04 0.03 2 426 48 38 ARG HD3 H 3.18 0.03 2 427 48 38 ARG HE H 7.57 0.03 1 428 48 38 ARG C C 177.70 0.2 1 429 48 38 ARG CA C 57.81 0.2 1 430 48 38 ARG CB C 30.16 0.2 1 431 48 38 ARG CG C 26.49 0.2 1 432 48 38 ARG CD C 43.06 0.2 1 433 48 38 ARG N N 118.49 0.2 1 434 48 38 ARG NE N 84.71 0.2 1 435 49 39 TYR H H 7.90 0.03 1 436 49 39 TYR HA H 4.53 0.03 1 437 49 39 TYR HB2 H 3.22 0.03 2 438 49 39 TYR HB3 H 3.02 0.03 2 439 49 39 TYR HD1 H 7.06 0.03 3 440 49 39 TYR HD2 H 7.91 0.03 3 441 49 39 TYR HE1 H 6.74 0.03 1 442 49 39 TYR HE2 H 6.74 0.03 1 443 49 39 TYR C C 176.55 0.2 1 444 49 39 TYR CA C 58.95 0.2 1 445 49 39 TYR CB C 38.99 0.2 1 446 49 39 TYR CD1 C 132.14 0.2 1 447 49 39 TYR CD2 C 137.79 0.2 1 448 49 39 TYR CE1 C 117.46 0.2 1 449 49 39 TYR CE2 C 117.46 0.2 1 450 49 39 TYR N N 118.35 0.2 1 451 50 40 SER H H 7.93 0.03 1 452 50 40 SER HA H 4.23 0.03 1 453 50 40 SER HB2 H 3.93 0.03 1 454 50 40 SER HB3 H 3.93 0.03 1 455 50 40 SER C C 175.57 0.2 1 456 50 40 SER CA C 60.08 0.2 1 457 50 40 SER CB C 63.23 0.2 1 458 50 40 SER N N 115.79 0.2 1 459 51 41 ALA H H 8.18 0.03 1 460 51 41 ALA HA H 4.23 0.03 1 461 51 41 ALA HB H 1.44 0.03 1 462 51 41 ALA C C 178.57 0.2 1 463 51 41 ALA CA C 53.88 0.2 1 464 51 41 ALA CB C 18.84 0.2 1 465 52 42 LEU H H 7.79 0.03 1 466 52 42 LEU HA H 4.17 0.03 1 467 52 42 LEU HB2 H 1.53 0.03 1 468 52 42 LEU HB3 H 1.53 0.03 1 469 52 42 LEU HG H 1.72 0.03 1 470 52 42 LEU HD1 H 0.88 0.03 1 471 52 42 LEU HD2 H 0.83 0.03 1 472 52 42 LEU C C 178.14 0.2 1 473 52 42 LEU CA C 56.16 0.2 1 474 52 42 LEU CB C 42.07 0.2 1 475 52 42 LEU CG C 26.72 0.2 1 476 52 42 LEU CD1 C 24.90 0.2 1 477 52 42 LEU CD2 C 23.25 0.2 1 478 52 42 LEU N N 118.90 0.2 1 479 53 43 ALA H H 7.99 0.03 1 480 53 43 ALA HA H 4.11 0.03 1 481 53 43 ALA HB H 1.35 0.03 1 482 53 43 ALA C C 178.49 0.2 1 483 53 43 ALA CA C 53.59 0.2 1 484 53 43 ALA CB C 18.84 0.2 1 485 53 43 ALA N N 122.85 0.2 1 486 54 44 LYS H H 7.85 0.03 1 487 54 44 LYS HA H 4.23 0.03 1 488 54 44 LYS HB2 H 1.82 0.03 1 489 54 44 LYS HB3 H 1.82 0.03 1 490 54 44 LYS HG2 H 1.49 0.03 1 491 54 44 LYS HG3 H 1.49 0.03 1 492 54 44 LYS HD2 H 1.68 0.03 1 493 54 44 LYS HD3 H 1.68 0.03 1 494 54 44 LYS HE2 H 2.99 0.03 1 495 54 44 LYS HE3 H 2.99 0.03 1 496 54 44 LYS CA C 56.97 0.2 1 497 54 44 LYS CB C 32.60 0.2 1 498 54 44 LYS CG C 24.63 0.2 1 499 54 44 LYS CD C 29.66 0.2 1 500 54 44 LYS CE C 41.83 0.2 1 501 54 44 LYS N N 118.37 0.2 1 502 55 45 LEU H H 7.92 0.03 1 503 55 45 LEU HA H 4.28 0.03 1 504 55 45 LEU HB2 H 1.75 0.03 1 505 55 45 LEU HB3 H 1.75 0.03 1 506 55 45 LEU HG H 1.61 0.03 1 507 55 45 LEU HD1 H 0.92 0.03 1 508 55 45 LEU HD2 H 0.86 0.03 1 509 55 45 LEU C C 177.79 0.2 1 510 55 45 LEU CA C 56.05 0.2 1 511 55 45 LEU CB C 42.22 0.2 1 512 55 45 LEU CG C 26.80 0.2 1 513 55 45 LEU CD1 C 24.91 0.2 1 514 55 45 LEU CD2 C 23.15 0.2 1 515 55 45 LEU N N 121.54 0.2 1 516 56 46 SER H H 8.04 0.03 1 517 56 46 SER HA H 4.39 0.03 1 518 56 46 SER HB2 H 3.88 0.03 1 519 56 46 SER HB3 H 3.88 0.03 1 520 56 46 SER C C 174.45 0.2 1 521 56 46 SER CA C 58.62 0.2 1 522 56 46 SER CB C 63.75 0.2 1 523 56 46 SER N N 115.10 0.2 1 524 57 47 GLU H H 8.10 0.03 1 525 57 47 GLU HA H 4.28 0.03 1 526 57 47 GLU HB2 H 1.99 0.03 1 527 57 47 GLU HB3 H 1.99 0.03 1 528 57 47 GLU HG2 H 2.29 0.03 1 529 57 47 GLU HG3 H 2.29 0.03 1 530 57 47 GLU C C 176.23 0.2 1 531 57 47 GLU CA C 56.56 0.2 1 532 57 47 GLU CB C 30.39 0.2 1 533 57 47 GLU CG C 35.77 0.2 1 534 57 47 GLU N N 122.66 0.2 1 535 58 48 LYS H H 8.23 0.03 1 536 58 48 LYS HA H 4.31 0.03 1 537 58 48 LYS HB2 H 1.82 0.03 1 538 58 48 LYS HB3 H 1.82 0.03 1 539 58 48 LYS HG2 H 1.44 0.03 1 540 58 48 LYS HG3 H 1.44 0.03 1 541 58 48 LYS HD2 H 1.68 0.03 1 542 58 48 LYS HD3 H 1.68 0.03 1 543 58 48 LYS HE2 H 2.99 0.03 1 544 58 48 LYS HE3 H 2.99 0.03 1 545 58 48 LYS C C 176.20 0.2 1 546 58 48 LYS CA C 56.29 0.2 1 547 58 48 LYS CB C 33.07 0.2 1 548 58 48 LYS CG C 24.40 0.2 1 549 58 48 LYS CD C 28.81 0.2 1 550 58 48 LYS CE C 41.90 0.2 1 551 58 48 LYS N N 122.74 0.2 1 552 59 49 LYS H H 8.38 0.03 1 553 59 49 LYS HA H 4.33 0.03 1 554 59 49 LYS HB2 H 1.86 0.03 1 555 59 49 LYS HB3 H 1.86 0.03 1 556 59 49 LYS HG2 H 1.46 0.03 1 557 59 49 LYS HG3 H 1.46 0.03 1 558 59 49 LYS HD2 H 1.69 0.03 1 559 59 49 LYS HD3 H 1.69 0.03 1 560 59 49 LYS HE2 H 3.00 0.03 1 561 59 49 LYS HE3 H 3.00 0.03 1 562 59 49 LYS C C 175.65 0.2 1 563 59 49 LYS CA C 56.27 0.2 1 564 59 49 LYS CB C 32.76 0.2 1 565 59 49 LYS CG C 24.40 0.2 1 566 59 49 LYS CD C 28.75 0.2 1 567 59 49 LYS CE C 41.90 0.2 1 568 59 49 LYS N N 124.38 0.2 1 569 60 50 GLN H H 8.02 0.03 1 570 60 50 GLN HE21 H 7.54 0.03 2 571 60 50 GLN HE22 H 6.82 0.03 2 572 60 50 GLN C C 180.39 0.2 1 573 60 50 GLN CA C 57.19 0.2 1 574 60 50 GLN CB C 30.55 0.2 1 575 60 50 GLN N N 127.09 0.2 1 576 60 50 GLN NE2 N 112.53 0.2 1 stop_ save_