data_4964 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N resonance assignment for barnase ; _BMRB_accession_number 4964 _BMRB_flat_file_name bmr4964.str _Entry_type original _Submission_date 2001-02-28 _Accession_date 2001-02-28 _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 Bocharov Eduard V. . 2 Korzhnev Dmitry M. . 3 Zhuravlyova Anastasya V. . 4 Tischenko Eugene V. . 5 Reibarkh Mikhail Ya. . 6 Ermolyuk Yaroslav S. . 7 Schulga Alexey A. . 8 Kirpichnikov Mikhail P. . 9 Billeter Martin . . 10 Arseniev Alexander S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 659 "13C chemical shifts" 496 "15N chemical shifts" 118 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-07-26 update author 'correct 13C chemical shifts by 2.0 ppm' 2001-08-08 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 975 'Sequential Assignment of the 1H NMR of Barnase' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 13C and 15N resonance assignment for barnase' _Citation_status published _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 Korzhnev Dmitry M. . 2 Bocharov Eduard V. . 3 Zhuravlyova Anastasya V. . 4 Tischenko Eugene V. . 5 Reibarkh Mikhail Ya. . 6 Ermolyuk Yaroslav S. . 7 Schulga Alexey A. . 8 Kirpichnikov Mikhail P. . 9 Billeter Martin . . 10 Arseniev Alexander S. . stop_ _Journal_abbreviation 'Appl. Magn. Reson.' _Journal_volume 21 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 195 _Page_last 201 _Year 2001 _Details . loop_ _Keyword ribonuclease barstar complex 'protein-protein interactions' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref-1 _Saveframe_category citation _Citation_full ; Bartels C., Xia T.-H., Billeter M., Guntert P. & Wuthrich K. The program XEASY for computer-supported NMR spectral analysis of biological macromolecules, J. Biomol. NMR (1995) 6, 1-10. ; _Citation_title . _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_system_barnase _Saveframe_category molecular_system _Mol_system_name barnase _Abbreviation_common barnase _Enzyme_commission_number 3.1.27.3 loop_ _Mol_system_component_name _Mol_label barnase $barnase stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function ribonuclease stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_barnase _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common barnase _Abbreviation_common barnase _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 110 _Mol_residue_sequence ; AQVINTFDGVADYLQTYHKL PDNYITKSEAQALGWVASKG NLADVAPGKSIGGDIFSNRE GKLPGKSGRTWREADINYTS GFRNSDRILYSSDWLIYKTT DHYQTFTKIR ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 GLN 3 VAL 4 ILE 5 ASN 6 THR 7 PHE 8 ASP 9 GLY 10 VAL 11 ALA 12 ASP 13 TYR 14 LEU 15 GLN 16 THR 17 TYR 18 HIS 19 LYS 20 LEU 21 PRO 22 ASP 23 ASN 24 TYR 25 ILE 26 THR 27 LYS 28 SER 29 GLU 30 ALA 31 GLN 32 ALA 33 LEU 34 GLY 35 TRP 36 VAL 37 ALA 38 SER 39 LYS 40 GLY 41 ASN 42 LEU 43 ALA 44 ASP 45 VAL 46 ALA 47 PRO 48 GLY 49 LYS 50 SER 51 ILE 52 GLY 53 GLY 54 ASP 55 ILE 56 PHE 57 SER 58 ASN 59 ARG 60 GLU 61 GLY 62 LYS 63 LEU 64 PRO 65 GLY 66 LYS 67 SER 68 GLY 69 ARG 70 THR 71 TRP 72 ARG 73 GLU 74 ALA 75 ASP 76 ILE 77 ASN 78 TYR 79 THR 80 SER 81 GLY 82 PHE 83 ARG 84 ASN 85 SER 86 ASP 87 ARG 88 ILE 89 LEU 90 TYR 91 SER 92 SER 93 ASP 94 TRP 95 LEU 96 ILE 97 TYR 98 LYS 99 THR 100 THR 101 ASP 102 HIS 103 TYR 104 GLN 105 THR 106 PHE 107 THR 108 LYS 109 ILE 110 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 BMRB 16169 barnase 98.18 108 99.07 99.07 2.74e-71 BMRB 16170 barnase 98.18 108 99.07 99.07 2.74e-71 BMRB 16171 barnase 98.18 108 99.07 99.07 2.74e-71 BMRB 16172 barnase 98.18 108 99.07 99.07 2.74e-71 BMRB 2066 barnase 100.00 110 100.00 100.00 4.04e-74 BMRB 2067 barnase 100.00 110 100.00 100.00 4.04e-74 BMRB 2070 barnase 100.00 110 100.00 100.00 4.04e-74 BMRB 7139 barnase 100.00 110 100.00 100.00 4.04e-74 BMRB 975 barnase 100.00 110 100.00 100.00 4.04e-74 PDB 1A2P "Barnase Wildtype Structure At 1.5 Angstroms Resolution" 100.00 110 100.00 100.00 4.04e-74 PDB 1B20 "Deletion Of A Buried Salt-Bridge In Barnase" 100.00 110 99.09 99.09 2.85e-73 PDB 1B21 "Deletion Of A Buried Salt Bridge In Barnase" 100.00 110 98.18 99.09 1.03e-72 PDB 1B27 "Structural Response To Mutation At A Protein-Protein Interface" 100.00 110 100.00 100.00 4.04e-74 PDB 1B2S "Structural Response To Mutation At A Protein-Protein Interface" 100.00 110 99.09 99.09 1.97e-73 PDB 1B2U "Structural Response To Mutation At A Protein-Protein Interface" 100.00 110 99.09 99.09 1.97e-73 PDB 1B2X "Barnase Wildtype Structure At Ph 7.5 From A Cryo_cooled Crystal At 100k" 100.00 110 100.00 100.00 4.04e-74 PDB 1B2Z "Deletion Of A Buried Salt Bridge In Barnase" 100.00 110 99.09 100.00 1.42e-73 PDB 1B3S "Structural Response To Mutation At A Protein-Protein Interface" 100.00 110 99.09 99.09 6.19e-73 PDB 1BAN "The Contribution Of Buried Hydrogen Bonds To Protein Stability: The Crystal Structures Of Two Barnase Mutants" 100.00 110 99.09 100.00 8.50e-74 PDB 1BAO "The Contribution Of Buried Hydrogen Bonds To Protein Stability: The Crystal Structures Of Two Barnase Mutants" 100.00 110 99.09 100.00 9.17e-74 PDB 1BGS "Recognition Between A Bacterial Ribonuclease, Barnase, And Its Natural Inhibitor, Barstar" 100.00 110 100.00 100.00 4.04e-74 PDB 1BNE "Barnase A43cS80C DISULFIDE MUTANT" 100.00 110 98.18 98.18 2.82e-73 PDB 1BNF "Barnase T70cS92C DISULFIDE MUTANT" 100.00 110 98.18 98.18 3.18e-73 PDB 1BNG "Barnase S85cH102C DISULFIDE MUTANT" 100.00 110 98.18 98.18 1.95e-72 PDB 1BNI "Barnase Wildtype Structure At Ph 6.0" 100.00 110 100.00 100.00 4.04e-74 PDB 1BNJ "Barnase Wildtype Structure At Ph 9.0" 100.00 110 100.00 100.00 4.04e-74 PDB 1BNR Barnase 100.00 110 100.00 100.00 4.04e-74 PDB 1BNS "Structural Studies Of Barnase Mutants" 100.00 110 99.09 99.09 1.52e-73 PDB 1BRG "Crystallographic Analysis Of Phe->leu Substitution In The Hydrophobic Core Of Barnase" 98.18 108 99.07 99.07 7.31e-72 PDB 1BRH "Barnase Mutant With Leu 14 Replaced By Ala" 100.00 110 99.09 99.09 1.91e-73 PDB 1BRI "Barnase Mutant With Ile 76 Replaced By Ala" 100.00 110 99.09 99.09 1.77e-73 PDB 1BRJ "Barnase Mutant With Ile 88 Replaced By Ala" 100.00 110 99.09 99.09 1.77e-73 PDB 1BRK "Barnase Mutant With Ile 96 Replaced By Ala" 100.00 110 99.09 99.09 1.77e-73 PDB 1BRN "Subsite Binding In An Rnase: Structure Of A Barnase- Tetranucleotide Complex At 1.76 Angstroms Resolution" 100.00 110 100.00 100.00 4.04e-74 PDB 1BRS "Protein-Protein Recognition: Crystal Structural Analysis Of A Barnase-Barstar Complex At 2.0-A Resolution" 100.00 110 100.00 100.00 4.04e-74 PDB 1BSA "Crystal Structural Analysis Of Mutations In The Hydrophobic Cores Of Barnase" 100.00 110 99.09 100.00 5.03e-74 PDB 1BSB "Crystal Structural Analysis Of Mutations In The Hydrophobic Cores Of Barnase" 100.00 110 99.09 100.00 5.03e-74 PDB 1BSC "Crystal Structural Analysis Of Mutations In The Hydrophobic Cores Of Barnase" 100.00 110 99.09 100.00 5.03e-74 PDB 1BSD "Crystal Structural Analysis Of Mutations In The Hydrophobic Cores Of Barnase" 100.00 110 99.09 100.00 5.03e-74 PDB 1BSE "Crystal Structural Analysis Of Mutations In The Hydrophobic Cores Of Barnase" 100.00 110 99.09 100.00 1.05e-73 PDB 1FW7 "Nmr Structure Of 15n-Labeled Barnase" 99.09 110 100.00 100.00 1.88e-73 PDB 1RNB "Crystal Structure Of A Barnase-D(GpC) Complex At 1.9 Angstroms Resolution" 100.00 110 98.18 100.00 1.00e-72 PDB 1X1U "Water-Mediate Interaction At Aprotein-Protein Interface" 100.00 110 100.00 100.00 4.04e-74 PDB 1X1W "Water-Mediate Interaction At Aprotein-Protein Interface" 100.00 110 100.00 100.00 4.04e-74 PDB 1X1X "Water-Mediate Interaction At Aprotein-Protein Interface" 100.00 110 100.00 100.00 4.04e-74 PDB 1X1Y "Water-Mediate Interaction At Aprotein-Protein Interface" 100.00 110 99.09 99.09 2.92e-73 PDB 1YVS "Trimeric Domain Swapped Barnase" 100.00 110 100.00 100.00 4.04e-74 PDB 2C4B "Inhibitor Cystine Knot Protein Mcoeeti Fused To The Catalytically Inactive Barnase Mutant H102a" 99.09 143 99.08 99.08 1.18e-72 PDB 2F4Y "Barnase Cross-Linked With Glutaraldehyde" 98.18 108 100.00 100.00 1.23e-72 PDB 2F56 "Barnase Cross-Linked With Glutaraldehyde Soaked In 6m Urea" 98.18 108 100.00 100.00 1.23e-72 PDB 2F5M "Cross-Linked Barnase Soaked In Bromo-Ethanol" 98.18 108 100.00 100.00 1.23e-72 PDB 2F5W "Cross-Linked Barnase Soaked In 3 M Thiourea" 98.18 108 100.00 100.00 1.23e-72 PDB 2KF3 "Barnase, Low Pressure Reference Nmr Structure" 100.00 110 99.09 99.09 6.19e-73 PDB 2KF4 "Barnase High Pressure Structure" 100.00 110 99.09 99.09 6.19e-73 PDB 2KF5 "Barnase Bound To D(Cgac), Low Pressure" 100.00 110 99.09 99.09 6.19e-73 PDB 2KF6 "Barnase Bound To D(Cgac) High Pressure" 100.00 110 99.09 99.09 6.19e-73 PDB 2ZA4 "Crystal Structural Analysis Of Barnase-barstar Complex" 100.00 110 99.09 99.09 1.97e-73 PDB 3KCH "Baranase Crosslinked By Glutaraldehyde" 100.00 110 100.00 100.00 4.04e-74 EMBL CAA31365 "barnase [Bacillus amyloliquefaciens]" 100.00 110 100.00 100.00 4.04e-74 EMBL CBI44445 "putative ribonuclease RBAM_031940 [Bacillus amyloliquefaciens DSM 7]" 100.00 157 100.00 100.00 4.01e-75 EMBL CCF06756 "Ribonuclease Barnase [Bacillus amyloliquefaciens subsp. plantarum CAU B946]" 100.00 157 98.18 99.09 2.24e-73 EMBL CCG51396 "Ribonuclease Barnase [Bacillus amyloliquefaciens subsp. plantarum YAU B9601-Y2]" 100.00 157 97.27 99.09 3.14e-73 EMBL CDG27389 "Ribonuclease [Bacillus amyloliquefaciens subsp. plantarum UCMB5113]" 100.00 149 98.18 99.09 6.56e-74 GB AAA86441 "barnase (RNase) precursor [Bacillus amyloliquefaciens]" 100.00 149 100.00 100.00 4.06e-75 GB AAB28825 "RNase Bci=extracellular ribonuclease {EC 3.1.27.1} [Bacillus circulans, BCF 247, Peptide, 110 aa]" 100.00 110 97.27 98.18 7.87e-72 GB AAB29635 "RNase=extracellular ribonuclease [Bacillus circulans, Peptide, 110 aa]" 100.00 110 97.27 98.18 7.87e-72 GB AAC53661 "barnase [synthetic construct]" 100.00 111 100.00 100.00 2.55e-74 GB AAP41137 "barnase ribonuclease precursor [Cloning vector pHRBar-6]" 100.00 131 100.00 100.00 1.33e-74 PRF 1204204A barnase 100.00 157 100.00 100.00 3.19e-75 PRF 2004243A RNase 100.00 110 97.27 98.18 7.87e-72 PRF 721946A RNase 100.00 110 98.18 100.00 1.00e-72 REF WP_003151497 "ribonuclease [Bacillus amyloliquefaciens]" 100.00 157 98.18 99.09 2.24e-73 REF WP_007407419 "MULTISPECIES: ribonuclease [Bacillales]" 100.00 157 97.27 99.09 3.14e-73 REF WP_012118533 "ribonuclease [Bacillus amyloliquefaciens]" 100.00 149 97.27 99.09 2.86e-73 REF WP_013353722 "ribonuclease [Bacillus amyloliquefaciens]" 100.00 157 100.00 100.00 4.01e-75 REF WP_014472289 "ribonuclease [Bacillus amyloliquefaciens]" 100.00 164 100.00 100.00 3.74e-75 SP P00648 "RecName: Full=Ribonuclease; AltName: Full=Barnase; AltName: Full=RNase Ba; Flags: Precursor [Bacillus amyloliquefaciens]" 100.00 157 100.00 100.00 3.19e-75 SP P35078 "RecName: Full=Ribonuclease; AltName: Full=RNase Bci [Bacillus circulans]" 100.00 110 97.27 98.18 7.87e-72 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $barnase 'Bacillus amyloliquefaciens' 1390 Eubacteria . Bacillus amyloliquefaciens 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 $barnase 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_brn1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $barnase 1.2 mM '[U-13C; U-15N; U-40% 2H]' stop_ save_ save_brn2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $barnase 1.0 mM [U-15N] stop_ save_ save_brn3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $barnase 1.0 mM . stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Saveframe_category software _Name XEASY _Version 1.2.11 loop_ _Task 'peak assignments' stop_ _Details . _Citation_label $ref-1 save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UNITY _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HSQC _Sample_label . save_ save_13C-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-HSQC _Sample_label . save_ save_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label . save_ save_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label . save_ save_1H-15N_NOESY-HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY-HSQC' _Sample_label . save_ save_1H-15N_TOCSY-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY-HSQC' _Sample_label . save_ save_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_HNHA_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_HNCO_10 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_brn1_condition _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.7 0.5 n/a temperature 303 0.5 K 'ionic strength' 0.03 . M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_brn1_chemical_shifts _Saveframe_category assigned_chemical_shifts _Details ; Stereo-specific assignments were obtained for 9 of 10 possible HA1/2 of Gly (all except Gly68), 49 of 71 possible HB2/3. Namely, HA1 for residues 9 34 40 48 52 53 61 65 81 HB2 for residues 5 12 14 17 19 20 23 24 29 31 33 35 39 41 42 47 49 HB2 for residues 50 54 56 62 63 64 66 69 71 72 73 75 77 HB2 for residues 82 83 84 86 89 90 91 92 93 94 95 97 98 101 102 104 106 108 110 Unassigned resonances: ALA 1 - C' GLN 2 - N HN LEU 20 - C' SER 38 - N HN ALA 46 - C' PHE 56 - C' SER 57 - N HN ASN 58 - C' ARG 59 - N HN NE HE CZ LEU 63 - C' LYS 66 - C' SER 67 - N HN GLY 68 - N HN ; loop_ _Experiment_label 15N-HSQC 13C-HSQC NOESY TOCSY '1H-15N NOESY-HSQC' '1H-15N TOCSY-HSQC' HNCA HNCACB HNHA HNCO HCCH-TOCSY stop_ _Sample_conditions_label $brn1_condition _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name barnase _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 ALA CA C 51.2 0.2 1 2 . 1 ALA HA H 4.08 0.02 1 3 . 1 ALA HB H 1.50 0.02 1 4 . 1 ALA CB C 18.8 0.2 1 5 . 2 GLN CA C 55.1 0.2 1 6 . 2 GLN HA H 4.42 0.02 1 7 . 2 GLN CB C 29.0 0.2 1 8 . 2 GLN HB2 H 2.02 0.02 1 9 . 2 GLN HB3 H 1.98 0.02 1 10 . 2 GLN CG C 30.0 0.2 1 11 . 2 GLN HG2 H 2.32 0.02 1 12 . 2 GLN HG3 H 2.35 0.02 1 13 . 2 GLN NE2 N 116.5 0.2 1 14 . 2 GLN HE21 H 7.57 0.02 1 15 . 2 GLN HE22 H 6.93 0.02 1 16 . 2 GLN C C 174.8 0.2 1 17 . 3 VAL N N 126.6 0.2 1 18 . 3 VAL H H 8.30 0.02 1 19 . 3 VAL CA C 61.4 0.2 1 20 . 3 VAL HA H 3.88 0.02 1 21 . 3 VAL CB C 32.0 0.2 1 22 . 3 VAL HB H 1.85 0.02 1 23 . 3 VAL HG1 H 0.74 0.02 1 24 . 3 VAL HG2 H 0.84 0.02 1 25 . 3 VAL CG1 C 19.8 0.2 1 26 . 3 VAL CG2 C 19.4 0.2 1 27 . 3 VAL C C 174.7 0.2 1 28 . 4 ILE N N 130.8 0.2 1 29 . 4 ILE H H 7.86 0.02 1 30 . 4 ILE CA C 60.0 0.2 1 31 . 4 ILE HA H 4.28 0.02 1 32 . 4 ILE CB C 37.3 0.2 1 33 . 4 ILE HB H 1.72 0.02 1 34 . 4 ILE HG2 H 0.82 0.02 1 35 . 4 ILE CG2 C 16.1 0.2 1 36 . 4 ILE CG1 C 25.9 0.2 1 37 . 4 ILE HG12 H 1.01 0.02 1 38 . 4 ILE HG13 H 1.50 0.02 1 39 . 4 ILE HD1 H 0.88 0.02 1 40 . 4 ILE CD1 C 13.0 0.2 1 41 . 4 ILE C C 174.3 0.2 1 42 . 5 ASN N N 127.8 0.2 1 43 . 5 ASN H H 8.07 0.02 1 44 . 5 ASN CA C 51.9 0.2 1 45 . 5 ASN HA H 5.06 0.02 1 46 . 5 ASN CB C 37.9 0.2 1 47 . 5 ASN HB2 H 3.84 0.02 1 48 . 5 ASN HB3 H 1.95 0.02 1 49 . 5 ASN ND2 N 112.0 0.2 1 50 . 5 ASN HD21 H 6.50 0.02 1 51 . 5 ASN HD22 H 6.65 0.02 1 52 . 5 ASN C C 174.1 0.2 1 53 . 6 THR N N 111.7 0.2 1 54 . 6 THR H H 7.20 0.02 1 55 . 6 THR CA C 58.3 0.2 1 56 . 6 THR HA H 4.65 0.02 1 57 . 6 THR CB C 70.6 0.2 1 58 . 6 THR HB H 4.81 0.02 1 59 . 6 THR HG2 H 1.41 0.02 1 60 . 6 THR CG2 C 21.2 0.2 1 61 . 6 THR C C 175.2 0.2 1 62 . 7 PHE N N 124.3 0.2 1 63 . 7 PHE H H 8.94 0.02 1 64 . 7 PHE CA C 63.9 0.2 1 65 . 7 PHE HA H 4.08 0.02 1 66 . 7 PHE CB C 38.3 0.2 1 67 . 7 PHE HB2 H 3.05 0.02 1 68 . 7 PHE HB3 H 3.05 0.02 1 69 . 7 PHE HD1 H 7.34 0.02 1 70 . 7 PHE HD2 H 7.34 0.02 1 71 . 7 PHE HE1 H 7.43 0.02 1 72 . 7 PHE HE2 H 7.43 0.02 1 73 . 7 PHE CD1 C 131.8 0.2 1 74 . 7 PHE CD2 C 131.8 0.2 1 75 . 7 PHE CE1 C 131.4 0.2 1 76 . 7 PHE CE2 C 131.4 0.2 1 77 . 7 PHE CZ C 129.8 0.2 1 78 . 7 PHE HZ H 7.29 0.02 1 79 . 7 PHE C C 177.3 0.2 1 80 . 8 ASP N N 118.1 0.2 1 81 . 8 ASP H H 8.66 0.02 1 82 . 8 ASP CA C 56.6 0.2 1 83 . 8 ASP HA H 4.43 0.02 1 84 . 8 ASP CB C 40.0 0.2 1 85 . 8 ASP HB2 H 2.55 0.02 1 86 . 8 ASP HB3 H 2.74 0.02 1 87 . 8 ASP C C 177.5 0.2 1 88 . 9 GLY N N 110.6 0.2 1 89 . 9 GLY H H 7.92 0.02 1 90 . 9 GLY CA C 46.1 0.2 1 91 . 9 GLY HA2 H 3.95 0.02 1 92 . 9 GLY HA3 H 3.72 0.02 1 93 . 9 GLY C C 176.9 0.2 1 94 . 10 VAL N N 127.2 0.2 1 95 . 10 VAL H H 8.93 0.02 1 96 . 10 VAL CA C 66.8 0.2 1 97 . 10 VAL HA H 3.58 0.02 1 98 . 10 VAL CB C 30.5 0.2 1 99 . 10 VAL HB H 1.97 0.02 1 100 . 10 VAL HG1 H 0.70 0.02 1 101 . 10 VAL HG2 H 1.16 0.02 1 102 . 10 VAL CG1 C 21.3 0.2 1 103 . 10 VAL CG2 C 24.2 0.2 1 104 . 10 VAL C C 177.0 0.2 1 105 . 11 ALA N N 125.7 0.2 1 106 . 11 ALA H H 8.29 0.02 1 107 . 11 ALA CA C 55.8 0.2 1 108 . 11 ALA HA H 4.06 0.02 1 109 . 11 ALA HB H 1.61 0.02 1 110 . 11 ALA CB C 17.2 0.2 1 111 . 11 ALA C C 178.7 0.2 1 112 . 12 ASP N N 120.1 0.2 1 113 . 12 ASP H H 8.16 0.02 1 114 . 12 ASP CA C 56.7 0.2 1 115 . 12 ASP HA H 4.46 0.02 1 116 . 12 ASP CB C 39.6 0.2 1 117 . 12 ASP HB2 H 2.71 0.02 1 118 . 12 ASP HB3 H 2.88 0.02 1 119 . 12 ASP C C 178.1 0.2 1 120 . 13 TYR N N 128.5 0.2 1 121 . 13 TYR H H 8.08 0.02 1 122 . 13 TYR CA C 61.9 0.2 1 123 . 13 TYR HA H 4.12 0.02 1 124 . 13 TYR CB C 38.8 0.2 1 125 . 13 TYR HB2 H 3.28 0.02 1 126 . 13 TYR HB3 H 3.28 0.02 1 127 . 13 TYR HD1 H 7.43 0.02 1 128 . 13 TYR HD2 H 7.43 0.02 1 129 . 13 TYR HE1 H 6.47 0.02 1 130 . 13 TYR HE2 H 6.47 0.02 1 131 . 13 TYR CD1 C 133.4 0.2 1 132 . 13 TYR CD2 C 133.4 0.2 1 133 . 13 TYR CE1 C 117.9 0.2 1 134 . 13 TYR CE2 C 117.9 0.2 1 135 . 13 TYR C C 178.2 0.2 1 136 . 14 LEU N N 124.0 0.2 1 137 . 14 LEU H H 9.13 0.02 1 138 . 14 LEU CA C 57.7 0.2 1 139 . 14 LEU HA H 3.94 0.02 1 140 . 14 LEU CB C 42.4 0.2 1 141 . 14 LEU HB2 H 2.16 0.02 1 142 . 14 LEU HB3 H 1.17 0.02 1 143 . 14 LEU CG C 26.0 0.2 1 144 . 14 LEU HG H 1.57 0.02 1 145 . 14 LEU HD1 H 0.42 0.02 1 146 . 14 LEU HD2 H 0.14 0.02 1 147 . 14 LEU CD1 C 25.7 0.2 1 148 . 14 LEU CD2 C 20.6 0.2 1 149 . 14 LEU C C 179.4 0.2 1 150 . 15 GLN N N 119.3 0.2 1 151 . 15 GLN H H 8.03 0.02 1 152 . 15 GLN CA C 58.7 0.2 1 153 . 15 GLN HA H 3.78 0.02 1 154 . 15 GLN CB C 28.5 0.2 1 155 . 15 GLN HB2 H 2.08 0.02 1 156 . 15 GLN HB3 H 2.17 0.02 1 157 . 15 GLN CG C 34.3 0.2 1 158 . 15 GLN HG2 H 2.31 0.02 1 159 . 15 GLN HG3 H 2.62 0.02 1 160 . 15 GLN NE2 N 115.6 0.2 1 161 . 15 GLN HE21 H 7.41 0.02 1 162 . 15 GLN HE22 H 7.03 0.02 1 163 . 15 GLN C C 175.9 0.2 1 164 . 16 THR N N 117.7 0.2 1 165 . 16 THR H H 7.61 0.02 1 166 . 16 THR CA C 65.0 0.2 1 167 . 16 THR HA H 3.57 0.02 1 168 . 16 THR CB C 68.7 0.2 1 169 . 16 THR HB H 3.37 0.02 1 170 . 16 THR HG2 H 0.12 0.02 1 171 . 16 THR HG1 H 5.17 0.02 1 172 . 16 THR CG2 C 19.1 0.2 1 173 . 16 THR C C 174.5 0.2 1 174 . 17 TYR N N 120.7 0.2 1 175 . 17 TYR H H 8.45 0.02 1 176 . 17 TYR CA C 58.0 0.2 1 177 . 17 TYR HA H 4.25 0.02 1 178 . 17 TYR CB C 37.9 0.2 1 179 . 17 TYR HB2 H 2.21 0.02 1 180 . 17 TYR HB3 H 2.84 0.02 1 181 . 17 TYR HD1 H 6.26 0.02 1 182 . 17 TYR HD2 H 6.26 0.02 1 183 . 17 TYR HE1 H 6.56 0.02 1 184 . 17 TYR HE2 H 6.56 0.02 1 185 . 17 TYR CD1 C 132.1 0.2 1 186 . 17 TYR CD2 C 132.1 0.2 1 187 . 17 TYR CE1 C 117.4 0.2 1 188 . 17 TYR CE2 C 117.4 0.2 1 189 . 17 TYR C C 175.0 0.2 1 190 . 18 HIS N N 118.8 0.2 1 191 . 18 HIS H H 8.08 0.02 1 192 . 18 HIS CA C 54.2 0.2 1 193 . 18 HIS HA H 3.60 0.02 1 194 . 18 HIS CB C 24.4 0.2 1 195 . 18 HIS HB2 H 3.19 0.02 1 196 . 18 HIS HB3 H 3.13 0.02 1 197 . 18 HIS CD2 C 116.6 0.2 1 198 . 18 HIS CE1 C 134.7 0.2 1 199 . 18 HIS HD2 H 6.12 0.02 1 200 . 18 HIS HE1 H 8.11 0.02 1 201 . 18 HIS C C 172.1 0.2 1 202 . 19 LYS N N 114.9 0.2 1 203 . 19 LYS H H 7.45 0.02 1 204 . 19 LYS CA C 54.2 0.2 1 205 . 19 LYS HA H 4.54 0.02 1 206 . 19 LYS CB C 32.9 0.2 1 207 . 19 LYS HB2 H 1.96 0.02 1 208 . 19 LYS HB3 H 2.17 0.02 1 209 . 19 LYS CG C 21.1 0.2 1 210 . 19 LYS HG2 H 1.29 0.02 1 211 . 19 LYS HG3 H 1.35 0.02 1 212 . 19 LYS CD C 28.6 0.2 1 213 . 19 LYS HD2 H 1.74 0.02 1 214 . 19 LYS HD3 H 1.74 0.02 1 215 . 19 LYS CE C 41.1 0.2 1 216 . 19 LYS HE2 H 3.08 0.02 1 217 . 19 LYS HE3 H 3.08 0.02 1 218 . 19 LYS C C 173.1 0.2 1 219 . 20 LEU N N 121.7 0.2 1 220 . 20 LEU H H 8.34 0.02 1 221 . 20 LEU CA C 52.5 0.2 1 222 . 20 LEU HA H 4.29 0.02 1 223 . 20 LEU CB C 40.4 0.2 1 224 . 20 LEU HB2 H 1.69 0.02 1 225 . 20 LEU HB3 H 1.31 0.02 1 226 . 20 LEU CG C 25.9 0.2 1 227 . 20 LEU HG H 1.50 0.02 1 228 . 20 LEU HD1 H 0.60 0.02 1 229 . 20 LEU HD2 H 0.11 0.02 1 230 . 20 LEU CD1 C 24.8 0.2 1 231 . 20 LEU CD2 C 21.7 0.2 1 232 . 21 PRO CD C 48.6 0.2 1 233 . 21 PRO CA C 62.0 0.2 1 234 . 21 PRO HA H 3.98 0.02 1 235 . 21 PRO CB C 30.8 0.2 1 236 . 21 PRO HB2 H 1.35 0.02 1 237 . 21 PRO HB3 H 2.15 0.02 1 238 . 21 PRO CG C 25.7 0.2 1 239 . 21 PRO HG2 H 2.23 0.02 1 240 . 21 PRO HG3 H 1.25 0.02 1 241 . 21 PRO HD2 H 3.53 0.02 1 242 . 21 PRO HD3 H 3.34 0.02 1 243 . 21 PRO C C 175.9 0.2 1 244 . 22 ASP N N 122.2 0.2 1 245 . 22 ASP H H 8.51 0.02 1 246 . 22 ASP CA C 55.9 0.2 1 247 . 22 ASP HA H 4.46 0.02 1 248 . 22 ASP CB C 39.7 0.2 1 249 . 22 ASP HB2 H 2.74 0.02 1 250 . 22 ASP HB3 H 2.79 0.02 1 251 . 22 ASP C C 175.0 0.2 1 252 . 23 ASN N N 116.2 0.2 1 253 . 23 ASN H H 8.44 0.02 1 254 . 23 ASN CA C 53.1 0.2 1 255 . 23 ASN HA H 4.53 0.02 1 256 . 23 ASN CB C 35.7 0.2 1 257 . 23 ASN HB2 H 3.17 0.02 1 258 . 23 ASN HB3 H 2.43 0.02 1 259 . 23 ASN ND2 N 118.9 0.2 1 260 . 23 ASN HD21 H 7.10 0.02 1 261 . 23 ASN HD22 H 6.45 0.02 1 262 . 23 ASN C C 171.6 0.2 1 263 . 24 TYR N N 123.3 0.2 1 264 . 24 TYR H H 7.33 0.02 1 265 . 24 TYR CA C 58.3 0.2 1 266 . 24 TYR HA H 5.36 0.02 1 267 . 24 TYR CB C 40.4 0.2 1 268 . 24 TYR HB2 H 2.72 0.02 1 269 . 24 TYR HB3 H 2.59 0.02 1 270 . 24 TYR HD1 H 6.83 0.02 1 271 . 24 TYR HD2 H 6.83 0.02 1 272 . 24 TYR HE1 H 7.21 0.02 1 273 . 24 TYR HE2 H 7.21 0.02 1 274 . 24 TYR CD1 C 131.7 0.2 1 275 . 24 TYR CD2 C 131.7 0.2 1 276 . 24 TYR CE1 C 117.6 0.2 1 277 . 24 TYR CE2 C 117.6 0.2 1 278 . 24 TYR C C 175.5 0.2 1 279 . 25 ILE N N 122.5 0.2 1 280 . 25 ILE H H 9.04 0.02 1 281 . 25 ILE CA C 58.6 0.2 1 282 . 25 ILE HA H 4.86 0.02 1 283 . 25 ILE CB C 41.0 0.2 1 284 . 25 ILE HB H 1.90 0.02 1 285 . 25 ILE HG2 H 0.75 0.02 1 286 . 25 ILE CG2 C 16.7 0.2 1 287 . 25 ILE CG1 C 24.2 0.2 1 288 . 25 ILE HG12 H 0.90 0.02 1 289 . 25 ILE HG13 H 1.39 0.02 1 290 . 25 ILE HD1 H 0.47 0.02 1 291 . 25 ILE CD1 C 12.9 0.2 1 292 . 25 ILE C C 173.5 0.2 1 293 . 26 THR N N 117.1 0.2 1 294 . 26 THR H H 8.54 0.02 1 295 . 26 THR CA C 61.2 0.2 1 296 . 26 THR HA H 4.44 0.02 1 297 . 26 THR CB C 70.9 0.2 1 298 . 26 THR HB H 5.03 0.02 1 299 . 26 THR HG2 H 1.34 0.02 1 300 . 26 THR CG2 C 20.8 0.2 1 301 . 26 THR C C 175.8 0.2 1 302 . 27 LYS N N 125.3 0.2 1 303 . 27 LYS H H 10.24 0.02 1 304 . 27 LYS CA C 61.0 0.2 1 305 . 27 LYS HA H 3.92 0.02 1 306 . 27 LYS CB C 31.5 0.2 1 307 . 27 LYS HB2 H 2.04 0.02 1 308 . 27 LYS HB3 H 2.04 0.02 1 309 . 27 LYS CG C 26.7 0.2 1 310 . 27 LYS HG2 H 1.54 0.02 1 311 . 27 LYS HG3 H 1.83 0.02 1 312 . 27 LYS CD C 28.7 0.2 1 313 . 27 LYS HD2 H 1.83 0.02 1 314 . 27 LYS HD3 H 1.83 0.02 1 315 . 27 LYS CE C 41.0 0.2 1 316 . 27 LYS HE2 H 3.07 0.02 1 317 . 27 LYS HE3 H 3.07 0.02 1 318 . 27 LYS C C 179.3 0.2 1 319 . 28 SER N N 118.0 0.2 1 320 . 28 SER H H 9.17 0.02 1 321 . 28 SER CA C 61.2 0.2 1 322 . 28 SER HA H 4.38 0.02 1 323 . 28 SER CB C 62.1 0.2 1 324 . 28 SER HB2 H 4.00 0.02 1 325 . 28 SER HB3 H 3.96 0.02 1 326 . 28 SER C C 177.8 0.2 1 327 . 29 GLU N N 128.5 0.2 1 328 . 29 GLU H H 7.66 0.02 1 329 . 29 GLU CA C 58.6 0.2 1 330 . 29 GLU HA H 4.07 0.02 1 331 . 29 GLU CB C 29.2 0.2 1 332 . 29 GLU HB2 H 2.40 0.02 1 333 . 29 GLU HB3 H 1.95 0.02 1 334 . 29 GLU CG C 36.7 0.2 1 335 . 29 GLU HG2 H 2.36 0.02 1 336 . 29 GLU HG3 H 2.26 0.02 1 337 . 29 GLU C C 174.8 0.2 1 338 . 30 ALA N N 126.1 0.2 1 339 . 30 ALA H H 8.78 0.02 1 340 . 30 ALA CA C 54.9 0.2 1 341 . 30 ALA HA H 3.88 0.02 1 342 . 30 ALA HB H 1.18 0.02 1 343 . 30 ALA CB C 17.2 0.2 1 344 . 30 ALA C C 180.6 0.2 1 345 . 31 GLN N N 124.3 0.2 1 346 . 31 GLN H H 9.29 0.02 1 347 . 31 GLN CA C 59.0 0.2 1 348 . 31 GLN HA H 4.63 0.02 1 349 . 31 GLN CB C 27.8 0.2 1 350 . 31 GLN HB2 H 2.50 0.02 1 351 . 31 GLN HB3 H 2.35 0.02 1 352 . 31 GLN CG C 34.4 0.2 1 353 . 31 GLN HG2 H 2.55 0.02 1 354 . 31 GLN HG3 H 2.98 0.02 1 355 . 31 GLN NE2 N 114.5 0.2 1 356 . 31 GLN HE21 H 7.28 0.02 1 357 . 31 GLN HE22 H 6.89 0.02 1 358 . 31 GLN C C 180.0 0.2 1 359 . 32 ALA N N 127.6 0.2 1 360 . 32 ALA H H 7.94 0.02 1 361 . 32 ALA CA C 54.1 0.2 1 362 . 32 ALA HA H 4.28 0.02 1 363 . 32 ALA HB H 1.63 0.02 1 364 . 32 ALA CB C 16.9 0.2 1 365 . 32 ALA C C 178.6 0.2 1 366 . 33 LEU N N 120.7 0.2 1 367 . 33 LEU H H 7.38 0.02 1 368 . 33 LEU CA C 54.6 0.2 1 369 . 33 LEU HA H 4.42 0.02 1 370 . 33 LEU CB C 41.5 0.2 1 371 . 33 LEU HB2 H 1.94 0.02 1 372 . 33 LEU HB3 H 1.65 0.02 1 373 . 33 LEU CG C 25.3 0.2 1 374 . 33 LEU HG H 1.90 0.02 1 375 . 33 LEU HD1 H 0.85 0.02 1 376 . 33 LEU HD2 H 0.93 0.02 1 377 . 33 LEU CD1 C 25.1 0.2 1 378 . 33 LEU CD2 C 21.4 0.2 1 379 . 33 LEU C C 176.3 0.2 1 380 . 34 GLY N N 107.9 0.2 1 381 . 34 GLY H H 7.78 0.02 1 382 . 34 GLY CA C 43.7 0.2 1 383 . 34 GLY HA2 H 3.75 0.02 1 384 . 34 GLY HA3 H 4.55 0.02 1 385 . 34 GLY C C 174.6 0.2 1 386 . 35 TRP N N 127.2 0.2 1 387 . 35 TRP H H 8.31 0.02 1 388 . 35 TRP CA C 56.8 0.2 1 389 . 35 TRP HA H 4.63 0.02 1 390 . 35 TRP CB C 27.8 0.2 1 391 . 35 TRP HB2 H 2.64 0.02 1 392 . 35 TRP HB3 H 2.85 0.02 1 393 . 35 TRP CD1 C 126.7 0.2 1 394 . 35 TRP CE3 C 120.4 0.2 1 395 . 35 TRP CE2 C 137.7 0.2 1 396 . 35 TRP NE1 N 132.4 0.2 1 397 . 35 TRP HD1 H 7.16 0.02 1 398 . 35 TRP HE3 H 7.42 0.02 1 399 . 35 TRP CZ3 C 119.9 0.2 1 400 . 35 TRP CZ2 C 113.2 0.2 1 401 . 35 TRP HE1 H 9.82 0.02 1 402 . 35 TRP HZ3 H 7.11 0.02 1 403 . 35 TRP CH2 C 123.6 0.2 1 404 . 35 TRP HZ2 H 7.43 0.02 1 405 . 35 TRP HH2 H 7.23 0.02 1 406 . 35 TRP C C 174.8 0.2 1 407 . 36 VAL N N 137.2 0.2 1 408 . 36 VAL H H 8.75 0.02 1 409 . 36 VAL CA C 60.5 0.2 1 410 . 36 VAL HA H 3.62 0.02 1 411 . 36 VAL CB C 33.3 0.2 1 412 . 36 VAL HB H 1.58 0.02 1 413 . 36 VAL HG1 H 0.82 0.02 1 414 . 36 VAL HG2 H 0.85 0.02 1 415 . 36 VAL CG1 C 20.0 0.2 1 416 . 36 VAL CG2 C 19.5 0.2 1 417 . 36 VAL C C 175.7 0.2 1 418 . 37 ALA N N 134.4 0.2 1 419 . 37 ALA H H 7.96 0.02 1 420 . 37 ALA CA C 55.1 0.2 1 421 . 37 ALA HA H 3.75 0.02 1 422 . 37 ALA HB H 1.19 0.02 1 423 . 37 ALA CB C 17.2 0.2 1 424 . 38 SER CA C 59.7 0.2 1 425 . 38 SER HA H 3.88 0.02 1 426 . 38 SER CB C 62.2 0.2 1 427 . 38 SER HB2 H 3.68 0.02 1 428 . 38 SER HB3 H 3.73 0.02 1 429 . 38 SER C C 174.8 0.2 1 430 . 39 LYS N N 123.4 0.2 1 431 . 39 LYS H H 7.78 0.02 1 432 . 39 LYS CA C 55.4 0.2 1 433 . 39 LYS HA H 4.52 0.02 1 434 . 39 LYS CB C 32.6 0.2 1 435 . 39 LYS HB2 H 1.71 0.02 1 436 . 39 LYS HB3 H 1.92 0.02 1 437 . 39 LYS CG C 24.5 0.2 1 438 . 39 LYS HG2 H 1.38 0.02 1 439 . 39 LYS HG3 H 1.38 0.02 1 440 . 39 LYS CD C 27.9 0.2 1 441 . 39 LYS HD2 H 1.58 0.02 1 442 . 39 LYS HD3 H 1.63 0.02 1 443 . 39 LYS CE C 41.1 0.2 1 444 . 39 LYS HE2 H 2.98 0.02 1 445 . 39 LYS HE3 H 2.98 0.02 1 446 . 39 LYS C C 177.6 0.2 1 447 . 40 GLY N N 111.6 0.2 1 448 . 40 GLY H H 7.62 0.02 1 449 . 40 GLY CA C 46.3 0.2 1 450 . 40 GLY HA2 H 3.62 0.02 1 451 . 40 GLY HA3 H 2.44 0.02 1 452 . 40 GLY C C 175.5 0.2 1 453 . 41 ASN N N 118.1 0.2 1 454 . 41 ASN H H 7.48 0.02 1 455 . 41 ASN CA C 52.8 0.2 1 456 . 41 ASN HA H 4.88 0.02 1 457 . 41 ASN CB C 38.5 0.2 1 458 . 41 ASN HB2 H 3.51 0.02 1 459 . 41 ASN HB3 H 2.40 0.02 1 460 . 41 ASN ND2 N 112.8 0.2 1 461 . 41 ASN HD21 H 8.07 0.02 1 462 . 41 ASN HD22 H 6.69 0.02 1 463 . 41 ASN C C 177.1 0.2 1 464 . 42 LEU N N 126.3 0.2 1 465 . 42 LEU H H 7.96 0.02 1 466 . 42 LEU CA C 58.5 0.2 1 467 . 42 LEU HA H 3.83 0.02 1 468 . 42 LEU CB C 39.1 0.2 1 469 . 42 LEU HB2 H 0.88 0.02 1 470 . 42 LEU HB3 H 2.14 0.02 1 471 . 42 LEU CG C 24.7 0.2 1 472 . 42 LEU HG H 1.41 0.02 1 473 . 42 LEU HD1 H 0.09 0.02 1 474 . 42 LEU HD2 H 0.16 0.02 1 475 . 42 LEU CD1 C 25.9 0.2 1 476 . 42 LEU CD2 C 21.8 0.2 1 477 . 42 LEU C C 176.3 0.2 1 478 . 43 ALA N N 120.9 0.2 1 479 . 43 ALA H H 8.14 0.02 1 480 . 43 ALA CA C 53.2 0.2 1 481 . 43 ALA HA H 4.18 0.02 1 482 . 43 ALA HB H 1.57 0.02 1 483 . 43 ALA CB C 17.5 0.2 1 484 . 43 ALA C C 177.8 0.2 1 485 . 44 ASP N N 118.5 0.2 1 486 . 44 ASP H H 7.26 0.02 1 487 . 44 ASP CA C 55.6 0.2 1 488 . 44 ASP HA H 4.53 0.02 1 489 . 44 ASP CB C 40.7 0.2 1 490 . 44 ASP HB2 H 2.78 0.02 1 491 . 44 ASP HB3 H 2.81 0.02 1 492 . 44 ASP C C 177.4 0.2 1 493 . 45 VAL N N 114.2 0.2 1 494 . 45 VAL H H 7.24 0.02 1 495 . 45 VAL CA C 60.9 0.2 1 496 . 45 VAL HA H 4.45 0.02 1 497 . 45 VAL CB C 31.0 0.2 1 498 . 45 VAL HB H 2.41 0.02 1 499 . 45 VAL HG1 H 0.86 0.02 1 500 . 45 VAL HG2 H 0.90 0.02 1 501 . 45 VAL CG1 C 16.7 0.2 1 502 . 45 VAL CG2 C 20.9 0.2 1 503 . 45 VAL C C 175.2 0.2 1 504 . 46 ALA N N 129.5 0.2 1 505 . 46 ALA H H 8.44 0.02 1 506 . 46 ALA CA C 48.8 0.2 1 507 . 46 ALA HA H 4.69 0.02 1 508 . 46 ALA HB H 1.02 0.02 1 509 . 46 ALA CB C 17.2 0.2 1 510 . 47 PRO CD C 49.1 0.2 1 511 . 47 PRO CA C 63.9 0.2 1 512 . 47 PRO HA H 4.40 0.02 1 513 . 47 PRO CB C 30.5 0.2 1 514 . 47 PRO HB2 H 1.89 0.02 1 515 . 47 PRO HB3 H 2.37 0.02 1 516 . 47 PRO CG C 26.7 0.2 1 517 . 47 PRO HG2 H 2.02 0.02 1 518 . 47 PRO HG3 H 2.02 0.02 1 519 . 47 PRO HD2 H 3.47 0.02 1 520 . 47 PRO HD3 H 3.25 0.02 1 521 . 47 PRO C C 178.5 0.2 1 522 . 48 GLY N N 115.9 0.2 1 523 . 48 GLY H H 8.60 0.02 1 524 . 48 GLY CA C 44.8 0.2 1 525 . 48 GLY HA2 H 3.71 0.02 1 526 . 48 GLY HA3 H 4.07 0.02 1 527 . 48 GLY C C 174.4 0.2 1 528 . 49 LYS N N 123.6 0.2 1 529 . 49 LYS H H 7.86 0.02 1 530 . 49 LYS CA C 52.6 0.2 1 531 . 49 LYS HA H 5.15 0.02 1 532 . 49 LYS CB C 32.1 0.2 1 533 . 49 LYS HB2 H 1.92 0.02 1 534 . 49 LYS HB3 H 1.42 0.02 1 535 . 49 LYS CG C 23.9 0.2 1 536 . 49 LYS HG2 H 1.06 0.02 1 537 . 49 LYS HG3 H 1.07 0.02 1 538 . 49 LYS CD C 27.3 0.2 1 539 . 49 LYS HD2 H 1.18 0.02 1 540 . 49 LYS HD3 H 1.39 0.02 1 541 . 49 LYS CE C 41.5 0.2 1 542 . 49 LYS HE2 H 2.88 0.02 1 543 . 49 LYS HE3 H 2.88 0.02 1 544 . 49 LYS C C 175.4 0.2 1 545 . 50 SER N N 117.6 0.2 1 546 . 50 SER H H 8.09 0.02 1 547 . 50 SER CA C 56.5 0.2 1 548 . 50 SER HA H 4.46 0.02 1 549 . 50 SER CB C 67.2 0.2 1 550 . 50 SER HB2 H 2.75 0.02 1 551 . 50 SER HB3 H 3.49 0.02 1 552 . 50 SER HG H 5.48 0.02 1 553 . 50 SER C C 171.2 0.2 1 554 . 51 ILE N N 127.9 0.2 1 555 . 51 ILE H H 8.49 0.02 1 556 . 51 ILE CA C 57.8 0.2 1 557 . 51 ILE HA H 4.87 0.02 1 558 . 51 ILE CB C 35.7 0.2 1 559 . 51 ILE HB H 1.48 0.02 1 560 . 51 ILE HG2 H 0.79 0.02 1 561 . 51 ILE CG2 C 18.3 0.2 1 562 . 51 ILE CG1 C 26.7 0.2 1 563 . 51 ILE HG12 H 0.76 0.02 1 564 . 51 ILE HG13 H 0.59 0.02 1 565 . 51 ILE HD1 H -0.47 0.02 1 566 . 51 ILE CD1 C 9.2 0.2 1 567 . 51 ILE C C 176.3 0.2 1 568 . 52 GLY N N 117.8 0.2 1 569 . 52 GLY H H 9.16 0.02 1 570 . 52 GLY CA C 46.9 0.2 1 571 . 52 GLY HA2 H 4.83 0.02 1 572 . 52 GLY HA3 H 4.07 0.02 1 573 . 52 GLY C C 171.7 0.2 1 574 . 53 GLY N N 111.2 0.2 1 575 . 53 GLY H H 9.76 0.02 1 576 . 53 GLY CA C 43.4 0.2 1 577 . 53 GLY HA2 H 3.99 0.02 1 578 . 53 GLY HA3 H 4.39 0.02 1 579 . 53 GLY C C 174.8 0.2 1 580 . 54 ASP N N 125.9 0.2 1 581 . 54 ASP H H 8.78 0.02 1 582 . 54 ASP CA C 54.6 0.2 1 583 . 54 ASP HA H 4.83 0.02 1 584 . 54 ASP CB C 41.7 0.2 1 585 . 54 ASP HB2 H 2.88 0.02 1 586 . 54 ASP HB3 H 2.75 0.02 1 587 . 54 ASP C C 174.8 0.2 1 588 . 55 ILE N N 122.5 0.2 1 589 . 55 ILE H H 8.28 0.02 1 590 . 55 ILE CA C 60.6 0.2 1 591 . 55 ILE HA H 4.28 0.02 1 592 . 55 ILE CB C 37.6 0.2 1 593 . 55 ILE HB H 1.83 0.02 1 594 . 55 ILE HG2 H 0.86 0.02 1 595 . 55 ILE CG2 C 16.3 0.2 1 596 . 55 ILE CG1 C 27.3 0.2 1 597 . 55 ILE HG12 H 1.74 0.02 1 598 . 55 ILE HG13 H 1.24 0.02 1 599 . 55 ILE HD1 H 0.89 0.02 1 600 . 55 ILE CD1 C 10.9 0.2 1 601 . 55 ILE C C 175.7 0.2 1 602 . 56 PHE N N 135.4 0.2 1 603 . 56 PHE H H 9.13 0.02 1 604 . 56 PHE CA C 55.0 0.2 1 605 . 56 PHE HA H 4.88 0.02 1 606 . 56 PHE CB C 40.3 0.2 1 607 . 56 PHE HB2 H 2.72 0.02 1 608 . 56 PHE HB3 H 2.49 0.02 1 609 . 56 PHE HD1 H 6.80 0.02 1 610 . 56 PHE HD2 H 6.80 0.02 1 611 . 56 PHE HE1 H 6.58 0.02 1 612 . 56 PHE HE2 H 6.58 0.02 1 613 . 56 PHE CD1 C 131.0 0.2 1 614 . 56 PHE CD2 C 131.0 0.2 1 615 . 56 PHE CE1 C 131.1 0.2 1 616 . 56 PHE CE2 C 131.1 0.2 1 617 . 56 PHE CZ C 127.7 0.2 1 618 . 56 PHE HZ H 7.20 0.02 1 619 . 57 SER CA C 59.7 0.2 1 620 . 57 SER HA H 4.41 0.02 1 621 . 57 SER CB C 61.9 0.2 1 622 . 57 SER HB2 H 4.08 0.02 1 623 . 57 SER HB3 H 3.90 0.02 1 624 . 57 SER C C 174.2 0.2 5 625 . 58 ASN N N 121.0 0.2 5 626 . 58 ASN H H 6.18 0.02 5 627 . 58 ASN CA C 52.4 0.2 1 628 . 58 ASN HA H 3.92 0.02 1 629 . 58 ASN CB C 36.5 0.2 1 630 . 58 ASN HB2 H 1.65 0.02 1 631 . 58 ASN HB3 H 3.19 0.02 1 632 . 58 ASN ND2 N 115.5 0.2 1 633 . 58 ASN HD21 H 7.65 0.02 1 634 . 58 ASN HD22 H 7.03 0.02 1 635 . 59 ARG CA C 58.3 0.2 1 636 . 59 ARG HA H 3.84 0.02 1 637 . 59 ARG CB C 29.0 0.2 1 638 . 59 ARG HB2 H 1.68 0.02 1 639 . 59 ARG HB3 H 1.68 0.02 1 640 . 59 ARG CG C 25.9 0.2 1 641 . 59 ARG HG2 H 1.48 0.02 1 642 . 59 ARG HG3 H 1.48 0.02 1 643 . 59 ARG CD C 42.1 0.2 1 644 . 59 ARG HD2 H 3.12 0.02 1 645 . 59 ARG HD3 H 3.12 0.02 1 646 . 59 ARG C C 176.9 0.2 1 647 . 60 GLU N N 119.2 0.2 1 648 . 60 GLU H H 8.12 0.02 1 649 . 60 GLU CA C 56.2 0.2 1 650 . 60 GLU HA H 4.29 0.02 1 651 . 60 GLU CB C 28.7 0.2 1 652 . 60 GLU HB2 H 2.02 0.02 1 653 . 60 GLU HB3 H 2.22 0.02 1 654 . 60 GLU CG C 36.8 0.2 1 655 . 60 GLU HG2 H 2.24 0.02 1 656 . 60 GLU HG3 H 2.29 0.02 1 657 . 60 GLU C C 176.5 0.2 1 658 . 61 GLY N N 111.0 0.2 1 659 . 61 GLY H H 7.58 0.02 1 660 . 61 GLY CA C 45.7 0.2 1 661 . 61 GLY HA2 H 3.60 0.02 1 662 . 61 GLY HA3 H 3.83 0.02 1 663 . 61 GLY C C 174.0 0.2 1 664 . 62 LYS N N 121.5 0.2 1 665 . 62 LYS H H 7.88 0.02 1 666 . 62 LYS CA C 57.3 0.2 1 667 . 62 LYS HA H 3.94 0.02 1 668 . 62 LYS CB C 32.1 0.2 1 669 . 62 LYS HB2 H 1.68 0.02 1 670 . 62 LYS HB3 H 1.81 0.02 1 671 . 62 LYS CG C 25.3 0.2 1 672 . 62 LYS HG2 H 1.41 0.02 1 673 . 62 LYS HG3 H 1.41 0.02 1 674 . 62 LYS CD C 28.4 0.2 1 675 . 62 LYS HD2 H 1.83 0.02 1 676 . 62 LYS HD3 H 1.83 0.02 1 677 . 62 LYS CE C 41.8 0.2 1 678 . 62 LYS HE2 H 3.01 0.02 1 679 . 62 LYS HE3 H 3.09 0.02 1 680 . 62 LYS C C 176.8 0.2 1 681 . 63 LEU N N 122.3 0.2 1 682 . 63 LEU H H 7.48 0.02 1 683 . 63 LEU CA C 50.2 0.2 1 684 . 63 LEU HA H 3.84 0.02 1 685 . 63 LEU CB C 37.6 0.2 1 686 . 63 LEU HB2 H -0.02 0.02 1 687 . 63 LEU HB3 H -0.51 0.02 1 688 . 63 LEU CG C 23.8 0.2 1 689 . 63 LEU HG H -0.31 0.02 1 690 . 63 LEU HD1 H -1.03 0.02 1 691 . 63 LEU HD2 H -1.09 0.02 1 692 . 63 LEU CD1 C 23.4 0.2 1 693 . 63 LEU CD2 C 20.4 0.2 1 694 . 64 PRO CD C 48.8 0.2 1 695 . 64 PRO CA C 62.9 0.2 1 696 . 64 PRO HA H 4.29 0.02 1 697 . 64 PRO CB C 30.9 0.2 1 698 . 64 PRO HB2 H 1.91 0.02 1 699 . 64 PRO HB3 H 2.31 0.02 1 700 . 64 PRO CG C 26.7 0.2 1 701 . 64 PRO HG2 H 2.24 0.02 1 702 . 64 PRO HG3 H 2.24 0.02 1 703 . 64 PRO HD2 H 2.95 0.02 1 704 . 64 PRO HD3 H 3.36 0.02 1 705 . 64 PRO C C 177.4 0.2 1 706 . 65 GLY N N 118.7 0.2 1 707 . 65 GLY H H 8.69 0.02 1 708 . 65 GLY CA C 43.1 0.2 1 709 . 65 GLY HA2 H 4.73 0.02 1 710 . 65 GLY HA3 H 3.72 0.02 1 711 . 65 GLY C C 172.8 0.2 1 712 . 66 LYS N N 124.8 0.2 1 713 . 66 LYS H H 8.22 0.02 1 714 . 66 LYS CA C 55.5 0.2 1 715 . 66 LYS HA H 4.37 0.02 1 716 . 66 LYS CB C 34.5 0.2 1 717 . 66 LYS HB2 H 1.45 0.02 1 718 . 66 LYS HB3 H 1.83 0.02 1 719 . 66 LYS CG C 23.3 0.2 1 720 . 66 LYS HG2 H 1.36 0.02 1 721 . 66 LYS HG3 H 1.36 0.02 1 722 . 66 LYS CD C 28.7 0.2 1 723 . 66 LYS HD2 H 1.53 0.02 1 724 . 66 LYS HD3 H 1.58 0.02 1 725 . 66 LYS CE C 41.0 0.2 1 726 . 66 LYS HE2 H 2.96 0.02 1 727 . 66 LYS HE3 H 2.96 0.02 1 728 . 67 SER CA C 57.70 0.02 1 729 . 67 SER HA H 4.26 0.02 1 730 . 67 SER CB C 59.70 0.02 1 731 . 67 SER HB2 H 3.87 0.02 1 732 . 67 SER HB3 H 3.87 0.02 1 733 . 67 SER C C 174.0 0.2 1 734 . 68 GLY CA C 44.6 0.2 1 735 . 68 GLY HA2 H 3.67 0.02 1 736 . 68 GLY HA3 H 4.20 0.02 1 737 . 68 GLY C C 172.9 0.2 1 738 . 69 ARG N N 125.7 0.2 1 739 . 69 ARG H H 8.06 0.02 1 740 . 69 ARG CA C 55.1 0.2 1 741 . 69 ARG HA H 4.21 0.02 1 742 . 69 ARG CB C 31.0 0.2 1 743 . 69 ARG HB2 H 1.62 0.02 1 744 . 69 ARG HB3 H 1.94 0.02 1 745 . 69 ARG CG C 26.5 0.2 1 746 . 69 ARG HG2 H 0.63 0.02 1 747 . 69 ARG HG3 H 1.06 0.02 1 748 . 69 ARG CD C 42.4 0.2 1 749 . 69 ARG HD2 H 2.80 0.02 1 750 . 69 ARG HD3 H 3.07 0.02 1 751 . 69 ARG NE N 88.6 0.2 1 752 . 69 ARG HE H 8.47 0.02 1 753 . 69 ARG CZ C 159.6 0.2 1 754 . 69 ARG C C 175.8 0.2 1 755 . 70 THR N N 126.7 0.2 1 756 . 70 THR H H 8.18 0.02 1 757 . 70 THR CA C 60.0 0.2 1 758 . 70 THR HA H 4.47 0.02 1 759 . 70 THR CB C 70.9 0.2 1 760 . 70 THR HB H 3.90 0.02 1 761 . 70 THR HG2 H 1.16 0.02 1 762 . 70 THR CG2 C 19.7 0.2 1 763 . 70 THR C C 172.6 0.2 1 764 . 71 TRP N N 128.7 0.2 1 765 . 71 TRP H H 9.15 0.02 1 766 . 71 TRP CA C 56.0 0.2 1 767 . 71 TRP HA H 4.68 0.02 1 768 . 71 TRP CB C 31.6 0.2 1 769 . 71 TRP HB2 H 3.36 0.02 1 770 . 71 TRP HB3 H 2.96 0.02 1 771 . 71 TRP CD1 C 125.6 0.2 1 772 . 71 TRP CE3 C 120.2 0.2 1 773 . 71 TRP CE2 C 138.7 0.2 1 774 . 71 TRP NE1 N 129.8 0.2 1 775 . 71 TRP HD1 H 7.09 0.02 1 776 . 71 TRP HE3 H 7.08 0.02 1 777 . 71 TRP CZ3 C 121.4 0.2 1 778 . 71 TRP CZ2 C 113.9 0.2 1 779 . 71 TRP HE1 H 8.85 0.02 1 780 . 71 TRP HZ3 H 6.94 0.02 1 781 . 71 TRP CH2 C 124.4 0.2 1 782 . 71 TRP HZ2 H 7.45 0.02 1 783 . 71 TRP HH2 H 6.98 0.02 1 784 . 71 TRP C C 173.9 0.2 1 785 . 72 ARG N N 125.7 0.2 1 786 . 72 ARG H H 8.61 0.02 1 787 . 72 ARG CA C 53.8 0.2 1 788 . 72 ARG HA H 5.08 0.02 1 789 . 72 ARG CB C 33.5 0.2 1 790 . 72 ARG HB2 H 0.24 0.02 1 791 . 72 ARG HB3 H 1.21 0.02 1 792 . 72 ARG CG C 28.6 0.2 1 793 . 72 ARG HG2 H 1.26 0.02 1 794 . 72 ARG HG3 H 1.26 0.02 1 795 . 72 ARG CD C 42.4 0.2 1 796 . 72 ARG HD2 H 2.82 0.02 1 797 . 72 ARG HD3 H 3.08 0.02 1 798 . 72 ARG NE N 92.4 0.2 5 799 . 72 ARG HE H 7.11 0.02 5 800 . 72 ARG CZ C 158.7 0.2 5 801 . 72 ARG C C 172.8 0.2 1 802 . 73 GLU N N 118.2 0.2 1 803 . 73 GLU H H 8.17 0.02 1 804 . 73 GLU CA C 52.2 0.2 1 805 . 73 GLU HA H 6.19 0.02 1 806 . 73 GLU CB C 35.3 0.2 1 807 . 73 GLU HB2 H 2.23 0.02 1 808 . 73 GLU HB3 H 2.03 0.02 1 809 . 73 GLU CG C 33.7 0.2 1 810 . 73 GLU HG2 H 2.60 0.02 1 811 . 73 GLU HG3 H 2.16 0.02 1 812 . 73 GLU C C 174.2 0.2 1 813 . 74 ALA N N 123.7 0.2 1 814 . 74 ALA H H 9.05 0.02 1 815 . 74 ALA CA C 51.8 0.2 1 816 . 74 ALA HA H 5.23 0.02 1 817 . 74 ALA HB H 1.24 0.02 1 818 . 74 ALA CB C 21.3 0.2 1 819 . 74 ALA C C 175.7 0.2 1 820 . 75 ASP N N 127.7 0.2 1 821 . 75 ASP H H 9.66 0.02 1 822 . 75 ASP CA C 54.6 0.2 1 823 . 75 ASP HA H 4.89 0.02 1 824 . 75 ASP CB C 39.7 0.2 1 825 . 75 ASP HB2 H 3.42 0.02 1 826 . 75 ASP HB3 H 2.49 0.02 1 827 . 75 ASP C C 175.7 0.2 1 828 . 76 ILE N N 130.8 0.2 1 829 . 76 ILE H H 7.75 0.02 1 830 . 76 ILE CA C 55.4 0.2 1 831 . 76 ILE HA H 4.26 0.02 1 832 . 76 ILE CB C 37.9 0.2 1 833 . 76 ILE HB H 0.92 0.02 1 834 . 76 ILE HG2 H -0.29 0.02 1 835 . 76 ILE CG2 C 14.0 0.2 1 836 . 76 ILE CG1 C 24.5 0.2 1 837 . 76 ILE HG12 H 1.03 0.02 1 838 . 76 ILE HG13 H 1.43 0.02 1 839 . 76 ILE HD1 H 0.31 0.02 1 840 . 76 ILE CD1 C 7.5 0.2 1 841 . 76 ILE C C 173.2 0.2 1 842 . 77 ASN N N 119.5 0.2 1 843 . 77 ASN H H 8.76 0.02 1 844 . 77 ASN CA C 54.0 0.2 1 845 . 77 ASN HA H 4.13 0.02 1 846 . 77 ASN CB C 35.4 0.2 1 847 . 77 ASN HB2 H 3.09 0.02 1 848 . 77 ASN HB3 H 3.33 0.02 1 849 . 77 ASN ND2 N 120.3 0.2 1 850 . 77 ASN HD21 H 8.63 0.02 1 851 . 77 ASN HD22 H 6.32 0.02 1 852 . 77 ASN C C 172.9 0.2 1 853 . 78 TYR N N 125.9 0.2 1 854 . 78 TYR H H 8.98 0.02 1 855 . 78 TYR CA C 59.6 0.2 1 856 . 78 TYR HA H 4.32 0.02 1 857 . 78 TYR CB C 37.4 0.2 1 858 . 78 TYR HB2 H 3.11 0.02 1 859 . 78 TYR HB3 H 3.11 0.02 1 860 . 78 TYR HD1 H 7.20 0.02 1 861 . 78 TYR HD2 H 7.20 0.02 1 862 . 78 TYR HE1 H 6.52 0.02 1 863 . 78 TYR HE2 H 6.52 0.02 1 864 . 78 TYR CD1 C 132.8 0.2 1 865 . 78 TYR CD2 C 132.8 0.2 1 866 . 78 TYR CE1 C 116.4 0.2 1 867 . 78 TYR CE2 C 116.4 0.2 1 868 . 78 TYR C C 174.8 0.2 1 869 . 79 THR N N 124.0 0.2 1 870 . 79 THR H H 8.03 0.02 1 871 . 79 THR CA C 62.5 0.2 1 872 . 79 THR HA H 3.91 0.02 1 873 . 79 THR CB C 69.5 0.2 1 874 . 79 THR HB H 3.85 0.02 1 875 . 79 THR HG2 H 1.00 0.02 1 876 . 79 THR CG2 C 20.6 0.2 1 877 . 79 THR C C 172.2 0.2 1 878 . 80 SER N N 117.3 0.2 1 879 . 80 SER H H 7.22 0.02 1 880 . 80 SER CA C 57.7 0.2 1 881 . 80 SER HA H 4.40 0.02 1 882 . 80 SER CB C 63.8 0.2 1 883 . 80 SER HB2 H 3.71 0.02 1 884 . 80 SER HB3 H 3.72 0.02 1 885 . 80 SER C C 172.5 0.2 1 886 . 81 GLY N N 111.9 0.2 1 887 . 81 GLY H H 8.77 0.02 1 888 . 81 GLY CA C 43.8 0.2 1 889 . 81 GLY HA2 H 4.01 0.02 1 890 . 81 GLY HA3 H 4.56 0.02 1 891 . 81 GLY C C 176.8 0.2 1 892 . 82 PHE N N 126.7 0.2 1 893 . 82 PHE H H 8.91 0.02 1 894 . 82 PHE CA C 59.2 0.2 1 895 . 82 PHE HA H 4.53 0.02 1 896 . 82 PHE CB C 38.5 0.2 1 897 . 82 PHE HB2 H 3.09 0.02 1 898 . 82 PHE HB3 H 3.49 0.02 1 899 . 82 PHE HD1 H 7.60 0.02 1 900 . 82 PHE HD2 H 7.60 0.02 1 901 . 82 PHE HE1 H 7.46 0.02 1 902 . 82 PHE HE2 H 7.46 0.02 1 903 . 82 PHE CD1 C 131.1 0.2 1 904 . 82 PHE CD2 C 131.1 0.2 1 905 . 82 PHE CE1 C 131.1 0.2 1 906 . 82 PHE CE2 C 131.1 0.2 1 907 . 82 PHE CZ C 129.1 0.2 1 908 . 82 PHE HZ H 7.26 0.02 1 909 . 82 PHE C C 175.5 0.2 1 910 . 83 ARG N N 122.3 0.2 1 911 . 83 ARG H H 7.96 0.02 1 912 . 83 ARG CA C 57.4 0.2 1 913 . 83 ARG HA H 4.36 0.02 1 914 . 83 ARG CB C 30.4 0.2 1 915 . 83 ARG HB2 H 1.87 0.02 1 916 . 83 ARG HB3 H 2.37 0.02 1 917 . 83 ARG CG C 26.2 0.2 1 918 . 83 ARG HG2 H 1.41 0.02 1 919 . 83 ARG HG3 H 1.87 0.02 1 920 . 83 ARG CD C 43.5 0.2 1 921 . 83 ARG HD2 H 3.22 0.02 1 922 . 83 ARG HD3 H 3.61 0.02 1 923 . 83 ARG NE N 88.2 0.2 1 924 . 83 ARG HE H 9.66 0.02 1 925 . 83 ARG CZ C 160.7 0.2 1 926 . 83 ARG C C 176.2 0.2 1 927 . 84 ASN N N 126.1 0.2 1 928 . 84 ASN H H 8.95 0.02 1 929 . 84 ASN CA C 51.2 0.2 1 930 . 84 ASN HA H 4.99 0.02 1 931 . 84 ASN CB C 38.1 0.2 1 932 . 84 ASN HB2 H 3.76 0.02 1 933 . 84 ASN HB3 H 3.21 0.02 1 934 . 84 ASN ND2 N 117.9 0.2 1 935 . 84 ASN HD21 H 7.86 0.02 1 936 . 84 ASN HD22 H 8.33 0.02 1 937 . 84 ASN C C 176.7 0.2 1 938 . 85 SER N N 117.3 0.2 1 939 . 85 SER H H 8.30 0.02 1 940 . 85 SER CA C 58.3 0.2 1 941 . 85 SER HA H 4.40 0.02 1 942 . 85 SER CB C 63.8 0.2 1 943 . 85 SER HB2 H 3.85 0.02 1 944 . 85 SER HB3 H 3.85 0.02 1 945 . 85 SER C C 172.8 0.2 1 946 . 86 ASP N N 126.6 0.2 1 947 . 86 ASP H H 7.68 0.02 1 948 . 86 ASP CA C 53.6 0.2 1 949 . 86 ASP HA H 5.62 0.02 1 950 . 86 ASP CB C 41.3 0.2 1 951 . 86 ASP HB2 H 3.22 0.02 1 952 . 86 ASP HB3 H 2.27 0.02 1 953 . 86 ASP C C 177.7 0.2 1 954 . 87 ARG N N 128.0 0.2 1 955 . 87 ARG H H 9.44 0.02 1 956 . 87 ARG CA C 52.6 0.2 1 957 . 87 ARG HA H 5.60 0.02 1 958 . 87 ARG CB C 32.4 0.2 1 959 . 87 ARG HB2 H 1.60 0.02 1 960 . 87 ARG HB3 H 1.60 0.02 1 961 . 87 ARG CG C 24.0 0.2 1 962 . 87 ARG HG2 H 1.22 0.02 1 963 . 87 ARG HG3 H 0.94 0.02 1 964 . 87 ARG CD C 42.9 0.2 1 965 . 87 ARG HD2 H 3.05 0.02 1 966 . 87 ARG HD3 H 3.47 0.02 1 967 . 87 ARG NE N 92.2 0.2 1 968 . 87 ARG HE H 7.37 0.02 1 969 . 87 ARG CZ C 158.5 0.2 1 970 . 87 ARG C C 174.6 0.2 1 971 . 88 ILE N N 127.4 0.2 1 972 . 88 ILE H H 9.47 0.02 1 973 . 88 ILE CA C 58.9 0.2 1 974 . 88 ILE HA H 5.39 0.02 1 975 . 88 ILE CB C 41.1 0.2 1 976 . 88 ILE HB H 1.77 0.02 1 977 . 88 ILE HG2 H 1.11 0.02 1 978 . 88 ILE CG2 C 16.7 0.2 1 979 . 88 ILE CG1 C 29.3 0.2 1 980 . 88 ILE HG12 H 1.42 0.02 1 981 . 88 ILE HG13 H 2.12 0.02 1 982 . 88 ILE HD1 H 1.09 0.02 1 983 . 88 ILE CD1 C 14.1 0.2 1 984 . 88 ILE C C 171.7 0.2 1 985 . 89 LEU N N 134.4 0.2 1 986 . 89 LEU H H 9.40 0.02 1 987 . 89 LEU CA C 50.5 0.2 1 988 . 89 LEU HA H 5.82 0.02 1 989 . 89 LEU CB C 41.9 0.2 1 990 . 89 LEU HB2 H 1.65 0.02 1 991 . 89 LEU HB3 H 1.53 0.02 1 992 . 89 LEU CG C 27.3 0.2 1 993 . 89 LEU HG H 1.47 0.02 1 994 . 89 LEU HD1 H 0.40 0.02 1 995 . 89 LEU HD2 H 0.74 0.02 1 996 . 89 LEU CD1 C 22.9 0.2 1 997 . 89 LEU CD2 C 23.3 0.2 1 998 . 89 LEU C C 174.9 0.2 1 999 . 90 TYR N N 122.6 0.2 1 1000 . 90 TYR H H 9.29 0.02 1 1001 . 90 TYR CA C 52.9 0.2 1 1002 . 90 TYR HA H 6.52 0.02 1 1003 . 90 TYR CB C 41.3 0.2 1 1004 . 90 TYR HB2 H 2.84 0.02 1 1005 . 90 TYR HB3 H 2.97 0.02 1 1006 . 90 TYR HE1 H 6.23 0.02 1 1007 . 90 TYR HE2 H 6.23 0.02 1 1008 . 90 TYR CD1 C 132.9 0.2 1 1009 . 90 TYR HD1 H 6.79 0.02 1 1010 . 90 TYR CE1 C 116.6 0.2 1 1011 . 90 TYR CE2 C 116.6 0.2 1 1012 . 90 TYR CD2 C 134.4 0.2 1 1013 . 90 TYR HD2 H 6.56 0.02 1 1014 . 90 TYR C C 174.1 0.2 1 1015 . 91 SER N N 125.3 0.2 1 1016 . 91 SER H H 8.86 0.02 1 1017 . 91 SER CA C 55.5 0.2 1 1018 . 91 SER HA H 4.69 0.02 1 1019 . 91 SER HB2 H 2.96 0.02 1 1020 . 91 SER HB3 H 1.16 0.02 1 1021 . 91 SER HG H 5.40 0.02 1 1022 . 91 SER C C 176.2 0.2 1 1023 . 92 SER N N 117.9 0.2 1 1024 . 92 SER H H 8.03 0.02 1 1025 . 92 SER CA C 58.9 0.2 1 1026 . 92 SER HA H 3.51 0.02 1 1027 . 92 SER CB C 61.8 0.2 1 1028 . 92 SER HB2 H 3.90 0.02 1 1029 . 92 SER HB3 H 3.66 0.02 1 1030 . 92 SER C C 173.2 0.2 1 1031 . 93 ASP N N 119.3 0.2 1 1032 . 93 ASP H H 8.00 0.02 1 1033 . 93 ASP CA C 51.4 0.2 1 1034 . 93 ASP HA H 4.34 0.02 1 1035 . 93 ASP CB C 36.9 0.2 1 1036 . 93 ASP HB2 H 2.41 0.02 1 1037 . 93 ASP HB3 H 2.99 0.02 1 1038 . 93 ASP C C 173.6 0.2 1 1039 . 94 TRP N N 119.7 0.2 1 1040 . 94 TRP H H 7.17 0.02 1 1041 . 94 TRP CA C 57.7 0.2 1 1042 . 94 TRP HA H 4.10 0.02 1 1043 . 94 TRP CB C 24.4 0.2 1 1044 . 94 TRP HB2 H 3.38 0.02 1 1045 . 94 TRP HB3 H 3.43 0.02 1 1046 . 94 TRP CD1 C 126.8 0.2 1 1047 . 94 TRP CE3 C 118.9 0.2 1 1048 . 94 TRP CE2 C 139.2 0.2 1 1049 . 94 TRP NE1 N 132.3 0.2 1 1050 . 94 TRP HD1 H 6.86 0.02 1 1051 . 94 TRP HE3 H 7.19 0.02 1 1052 . 94 TRP CZ3 C 120.6 0.2 1 1053 . 94 TRP CZ2 C 113.9 0.2 1 1054 . 94 TRP HE1 H 9.59 0.02 1 1055 . 94 TRP HZ3 H 6.79 0.02 1 1056 . 94 TRP CH2 C 122.1 0.2 1 1057 . 94 TRP HZ2 H 7.38 0.02 1 1058 . 94 TRP HH2 H 6.89 0.02 1 1059 . 94 TRP C C 175.6 0.2 1 1060 . 95 LEU N N 123.7 0.2 1 1061 . 95 LEU H H 8.13 0.02 1 1062 . 95 LEU CA C 54.9 0.2 1 1063 . 95 LEU HA H 4.70 0.02 1 1064 . 95 LEU CB C 42.4 0.2 1 1065 . 95 LEU HB2 H 2.07 0.02 1 1066 . 95 LEU HB3 H 1.64 0.02 1 1067 . 95 LEU CG C 26.7 0.2 1 1068 . 95 LEU HG H 1.63 0.02 1 1069 . 95 LEU HD1 H 1.03 0.02 1 1070 . 95 LEU HD2 H 0.93 0.02 1 1071 . 95 LEU CD1 C 22.5 0.2 1 1072 . 95 LEU CD2 C 23.9 0.2 1 1073 . 95 LEU C C 177.6 0.2 1 1074 . 96 ILE N N 122.7 0.2 1 1075 . 96 ILE H H 8.78 0.02 1 1076 . 96 ILE CA C 60.6 0.2 1 1077 . 96 ILE HA H 5.64 0.02 1 1078 . 96 ILE CB C 38.8 0.2 1 1079 . 96 ILE HB H 1.84 0.02 1 1080 . 96 ILE HG2 H 1.15 0.02 1 1081 . 96 ILE CG2 C 18.1 0.2 1 1082 . 96 ILE CG1 C 26.0 0.2 1 1083 . 96 ILE HG12 H 1.36 0.02 1 1084 . 96 ILE HG13 H 1.80 0.02 1 1085 . 96 ILE HD1 H 1.04 0.02 1 1086 . 96 ILE CD1 C 12.7 0.2 1 1087 . 96 ILE C C 174.3 0.2 1 1088 . 97 TYR N N 133.3 0.2 1 1089 . 97 TYR H H 10.33 0.02 1 1090 . 97 TYR CA C 55.7 0.2 1 1091 . 97 TYR HA H 5.50 0.02 1 1092 . 97 TYR CB C 43.8 0.2 1 1093 . 97 TYR HB2 H 2.93 0.02 1 1094 . 97 TYR HB3 H 2.79 0.02 1 1095 . 97 TYR HD1 H 6.99 0.02 1 1096 . 97 TYR HD2 H 6.99 0.02 1 1097 . 97 TYR HE1 H 6.89 0.02 1 1098 . 97 TYR HE2 H 6.89 0.02 1 1099 . 97 TYR CD1 C 132.1 0.2 1 1100 . 97 TYR CD2 C 132.1 0.2 1 1101 . 97 TYR CE1 C 117.1 0.2 1 1102 . 97 TYR CE2 C 117.1 0.2 1 1103 . 97 TYR C C 173.6 0.2 1 1104 . 98 LYS N N 120.7 0.2 1 1105 . 98 LYS H H 9.55 0.02 1 1106 . 98 LYS CA C 53.3 0.2 1 1107 . 98 LYS HA H 5.75 0.02 1 1108 . 98 LYS CB C 37.4 0.2 1 1109 . 98 LYS HB2 H 1.65 0.02 1 1110 . 98 LYS HB3 H 1.41 0.02 1 1111 . 98 LYS CG C 22.6 0.2 1 1112 . 98 LYS HG2 H 1.15 0.02 1 1113 . 98 LYS HG3 H 0.96 0.02 1 1114 . 98 LYS CD C 28.2 0.2 1 1115 . 98 LYS HD2 H 0.81 0.02 1 1116 . 98 LYS HD3 H 0.40 0.02 1 1117 . 98 LYS CE C 40.7 0.2 1 1118 . 98 LYS HE2 H 2.13 0.02 1 1119 . 98 LYS HE3 H 2.26 0.02 1 1120 . 98 LYS C C 174.0 0.2 1 1121 . 99 THR N N 119.9 0.2 1 1122 . 99 THR H H 8.80 0.02 1 1123 . 99 THR CA C 58.9 0.2 1 1124 . 99 THR HA H 4.95 0.02 1 1125 . 99 THR CB C 69.4 0.2 1 1126 . 99 THR HB H 3.86 0.02 1 1127 . 99 THR HG2 H 0.95 0.02 1 1128 . 99 THR HG1 H 4.99 0.02 1 1129 . 99 THR CG2 C 18.5 0.2 1 1130 . 99 THR C C 171.6 0.2 1 1131 . 100 THR N N 121.1 0.2 1 1132 . 100 THR H H 9.02 0.02 1 1133 . 100 THR CA C 59.9 0.2 1 1134 . 100 THR HA H 5.36 0.02 1 1135 . 100 THR CB C 68.6 0.2 1 1136 . 100 THR HB H 4.73 0.02 1 1137 . 100 THR HG2 H 1.11 0.02 1 1138 . 100 THR HG1 H 4.96 0.02 1 1139 . 100 THR CG2 C 16.9 0.2 1 1140 . 100 THR C C 174.4 0.2 1 1141 . 101 ASP N N 127.2 0.2 1 1142 . 101 ASP H H 8.41 0.02 1 1143 . 101 ASP CA C 51.1 0.2 1 1144 . 101 ASP HA H 4.84 0.02 1 1145 . 101 ASP CB C 39.3 0.2 1 1146 . 101 ASP HB2 H 2.34 0.02 1 1147 . 101 ASP HB3 H 3.00 0.02 1 1148 . 101 ASP C C 176.0 0.2 1 1149 . 102 HIS N N 122.5 0.2 1 1150 . 102 HIS H H 8.80 0.02 1 1151 . 102 HIS CA C 58.3 0.2 1 1152 . 102 HIS HA H 3.08 0.02 1 1153 . 102 HIS CB C 27.2 0.2 1 1154 . 102 HIS HB2 H 3.85 0.02 1 1155 . 102 HIS HB3 H 2.63 0.02 1 1156 . 102 HIS CD2 C 119.7 0.2 1 1157 . 102 HIS CE1 C 136.5 0.2 1 1158 . 102 HIS HD2 H 6.64 0.02 1 1159 . 102 HIS HE1 H 8.31 0.02 1 1160 . 102 HIS C C 173.2 0.2 1 1161 . 103 TYR N N 111.0 0.2 1 1162 . 103 TYR H H 7.46 0.02 1 1163 . 103 TYR CA C 57.7 0.2 1 1164 . 103 TYR HA H 3.28 0.02 1 1165 . 103 TYR CB C 34.4 0.2 1 1166 . 103 TYR HB2 H 3.51 0.02 1 1167 . 103 TYR HB3 H 3.48 0.02 1 1168 . 103 TYR HD1 H 6.65 0.02 1 1169 . 103 TYR HD2 H 6.65 0.02 1 1170 . 103 TYR HE1 H 6.49 0.02 1 1171 . 103 TYR HE2 H 6.49 0.02 1 1172 . 103 TYR CD1 C 132.2 0.2 1 1173 . 103 TYR CD2 C 132.2 0.2 1 1174 . 103 TYR CE1 C 117.5 0.2 1 1175 . 103 TYR CE2 C 117.5 0.2 1 1176 . 103 TYR C C 173.8 0.2 1 1177 . 104 GLN N N 124.0 0.2 1 1178 . 104 GLN H H 7.35 0.02 1 1179 . 104 GLN CA C 57.8 0.2 1 1180 . 104 GLN HA H 4.17 0.02 1 1181 . 104 GLN CB C 27.5 0.2 1 1182 . 104 GLN HB2 H 1.97 0.02 1 1183 . 104 GLN HB3 H 2.04 0.02 1 1184 . 104 GLN CG C 33.5 0.2 1 1185 . 104 GLN HG2 H 2.37 0.02 1 1186 . 104 GLN HG3 H 2.50 0.02 1 1187 . 104 GLN NE2 N 116.4 0.2 1 1188 . 104 GLN HE21 H 7.55 0.02 1 1189 . 104 GLN HE22 H 6.88 0.02 1 1190 . 104 GLN C C 176.8 0.2 1 1191 . 105 THR N N 118.6 0.2 1 1192 . 105 THR H H 9.88 0.02 1 1193 . 105 THR CA C 60.0 0.2 1 1194 . 105 THR HA H 4.58 0.02 1 1195 . 105 THR CB C 71.9 0.2 1 1196 . 105 THR HB H 4.06 0.02 1 1197 . 105 THR HG2 H 1.16 0.02 1 1198 . 105 THR CG2 C 21.1 0.2 1 1199 . 105 THR C C 172.5 0.2 1 1200 . 106 PHE N N 121.8 0.2 1 1201 . 106 PHE H H 8.63 0.02 1 1202 . 106 PHE CA C 55.5 0.2 1 1203 . 106 PHE HA H 5.76 0.02 1 1204 . 106 PHE CB C 43.7 0.2 1 1205 . 106 PHE HB2 H 2.71 0.02 1 1206 . 106 PHE HB3 H 2.91 0.02 1 1207 . 106 PHE HD1 H 6.83 0.02 1 1208 . 106 PHE HD2 H 6.83 0.02 1 1209 . 106 PHE HE1 H 6.96 0.02 1 1210 . 106 PHE HE2 H 6.96 0.02 1 1211 . 106 PHE CD1 C 131.1 0.2 1 1212 . 106 PHE CD2 C 131.1 0.2 1 1213 . 106 PHE CE1 C 129.7 0.2 1 1214 . 106 PHE CE2 C 129.7 0.2 1 1215 . 106 PHE CZ C 127.7 0.2 1 1216 . 106 PHE HZ H 7.20 0.02 1 1217 . 106 PHE C C 175.8 0.2 1 1218 . 107 THR N N 120.2 0.2 1 1219 . 107 THR H H 9.09 0.02 1 1220 . 107 THR CA C 60.6 0.2 1 1221 . 107 THR HA H 4.70 0.02 1 1222 . 107 THR CB C 71.4 0.2 1 1223 . 107 THR HB H 3.75 0.02 1 1224 . 107 THR HG2 H 1.17 0.02 1 1225 . 107 THR CG2 C 20.3 0.2 1 1226 . 107 THR C C 172.5 0.2 1 1227 . 108 LYS N N 134.3 0.2 1 1228 . 108 LYS H H 8.96 0.02 1 1229 . 108 LYS CA C 57.4 0.2 1 1230 . 108 LYS HA H 3.21 0.02 1 1231 . 108 LYS CB C 32.4 0.2 1 1232 . 108 LYS HB2 H 1.18 0.02 1 1233 . 108 LYS HB3 H 1.63 0.02 1 1234 . 108 LYS CG C 24.2 0.2 1 1235 . 108 LYS HG2 H 1.06 0.02 1 1236 . 108 LYS HG3 H 0.81 0.02 1 1237 . 108 LYS CD C 28.7 0.2 1 1238 . 108 LYS HD2 H 1.54 0.02 1 1239 . 108 LYS HD3 H 1.67 0.02 1 1240 . 108 LYS CE C 41.3 0.2 1 1241 . 108 LYS HE2 H 3.01 0.02 1 1242 . 108 LYS HE3 H 3.01 0.02 1 1243 . 108 LYS C C 175.9 0.2 1 1244 . 109 ILE N N 126.2 0.2 1 1245 . 109 ILE H H 8.97 0.02 1 1246 . 109 ILE CA C 61.7 0.2 1 1247 . 109 ILE HA H 4.53 0.02 1 1248 . 109 ILE CB C 38.8 0.2 1 1249 . 109 ILE HB H 1.87 0.02 1 1250 . 109 ILE HG2 H 0.80 0.02 1 1251 . 109 ILE CG2 C 16.9 0.2 1 1252 . 109 ILE CG1 C 26.2 0.2 1 1253 . 109 ILE HG12 H 0.82 0.02 1 1254 . 109 ILE HG13 H 1.33 0.02 1 1255 . 109 ILE CD1 C 12.5 0.2 1 1256 . 109 ILE HD1 H 0.82 0.02 1 1257 . 109 ILE C C 175.5 0.2 1 1258 . 110 ARG N N 131.2 0.2 1 1259 . 110 ARG H H 8.21 0.02 1 1260 . 110 ARG CA C 56.2 0.2 1 1261 . 110 ARG HA H 4.33 0.02 1 1262 . 110 ARG CB C 32.3 0.2 1 1263 . 110 ARG HB2 H 1.76 0.02 1 1264 . 110 ARG HB3 H 2.03 0.02 1 1265 . 110 ARG CG C 26.7 0.2 1 1266 . 110 ARG HG2 H 1.56 0.02 1 1267 . 110 ARG HG3 H 1.49 0.02 1 1268 . 110 ARG CD C 42.2 0.2 1 1269 . 110 ARG HD2 H 3.24 0.02 1 1270 . 110 ARG HD3 H 3.64 0.02 1 1271 . 110 ARG NE N 88.0 0.2 1 1272 . 110 ARG HE H 7.13 0.02 1 1273 . 110 ARG CZ C 159.3 0.2 1 stop_ save_