data_11559 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the peptidyl prolyl cis-trans isomerase domain of human Pin1 with sulfate ion ; _BMRB_accession_number 11559 _BMRB_flat_file_name bmr11559.str _Entry_type original _Submission_date 2014-03-25 _Accession_date 2014-03-25 _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 Xu Ning . . 2 Tamari Yu . . 3 Tochio Naoya . . 4 Tate Shin-ichi . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 700 "13C chemical shifts" 507 "15N chemical shifts" 127 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-12-15 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 11557 'Backbone 1H, 13C, and 15N Chemical Shift Assignments for the peptidyl prolyl cis-trans isomerase domain of human Pin1 without sulfate ion' 11558 'Backbone 1H, 13C, and 15N Chemical Shift Assignments for the peptidyl prolyl cis-trans isomerase domain of C113D mutant human Pin1 without sulfate ion' 11560 'Solution structure of the peptidyl prolyl cis-trans isomerase domain of C113D mutant with sulfate ion' stop_ _Original_release_date 2014-12-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The C113D mutation in human Pin1 causes allosteric structural changes in the phosphate binding pocket of the PPIase domain through the tug of war in the dual-histidine motif' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25100325 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Xu Ning . . 2 Tochio Naoya . . 3 Wang Jing . . 4 Tamari Yu . . 5 Uewaki Jun-ichi . . 6 Utsunomiya-Tate Naoko . . 7 Igarashi Kazuhiko . . 8 Shiraki Takuma . . 9 Kobayashi Naohiro . . 10 Tate Shin-ichi . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 53 _Journal_issue 34 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5568 _Page_last 5578 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'wild type hPin1 PPIase domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'wild type hPin1 PPIase domain' $wild_type_hPin1_PPIase_domain 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_wild_type_hPin1_PPIase_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common wild_type_hPin1_PPIase_domain _Molecular_mass 13121.837 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 117 _Mol_residue_sequence ; GSHMEPARVRCSHLLVKHSQ SRRPSSWRQEKITRTKEEAL ELINGYIQKIKSGEEDFESL ASQFSDCSSAKARGDLGAFS RGQMQKPFEDASFALRTGEM SGPVFTDSGIHIILRTE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 SER 3 3 HIS 4 4 MET 5 5 GLU 6 6 PRO 7 7 ALA 8 8 ARG 9 9 VAL 10 10 ARG 11 11 CYS 12 12 SER 13 13 HIS 14 14 LEU 15 15 LEU 16 16 VAL 17 17 LYS 18 18 HIS 19 19 SER 20 20 GLN 21 21 SER 22 22 ARG 23 23 ARG 24 24 PRO 25 25 SER 26 26 SER 27 27 TRP 28 28 ARG 29 29 GLN 30 30 GLU 31 31 LYS 32 32 ILE 33 33 THR 34 34 ARG 35 35 THR 36 36 LYS 37 37 GLU 38 38 GLU 39 39 ALA 40 40 LEU 41 41 GLU 42 42 LEU 43 43 ILE 44 44 ASN 45 45 GLY 46 46 TYR 47 47 ILE 48 48 GLN 49 49 LYS 50 50 ILE 51 51 LYS 52 52 SER 53 53 GLY 54 54 GLU 55 55 GLU 56 56 ASP 57 57 PHE 58 58 GLU 59 59 SER 60 60 LEU 61 61 ALA 62 62 SER 63 63 GLN 64 64 PHE 65 65 SER 66 66 ASP 67 67 CYS 68 68 SER 69 69 SER 70 70 ALA 71 71 LYS 72 72 ALA 73 73 ARG 74 74 GLY 75 75 ASP 76 76 LEU 77 77 GLY 78 78 ALA 79 79 PHE 80 80 SER 81 81 ARG 82 82 GLY 83 83 GLN 84 84 MET 85 85 GLN 86 86 LYS 87 87 PRO 88 88 PHE 89 89 GLU 90 90 ASP 91 91 ALA 92 92 SER 93 93 PHE 94 94 ALA 95 95 LEU 96 96 ARG 97 97 THR 98 98 GLY 99 99 GLU 100 100 MET 101 101 SER 102 102 GLY 103 103 PRO 104 104 VAL 105 105 PHE 106 106 THR 107 107 ASP 108 108 SER 109 109 GLY 110 110 ILE 111 111 HIS 112 112 ILE 113 113 ILE 114 114 LEU 115 115 ARG 116 116 THR 117 117 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-04-26 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 11560 C113D_mutant_hPin1_PPIase_domain 100.00 117 99.15 99.15 1.24e-77 PDB 1F8A "Structural Basis For The Phosphoserine-proline Recognition By Group Iv Ww Domains" 96.58 167 100.00 100.00 3.22e-75 PDB 1NMV "Solution Structure Of Human Pin1" 96.58 163 100.00 100.00 2.11e-75 PDB 1NMW "Solution Structure Of The Ppiase Domain Of Human Pin1" 96.58 114 100.00 100.00 8.02e-76 PDB 1PIN "Pin1 Peptidyl-prolyl Cis-trans Isomerase From Homo Sapiens" 96.58 163 100.00 100.00 2.11e-75 PDB 1ZCN "Human Pin1 Ng Mutant" 96.58 161 100.00 100.00 2.11e-75 PDB 2F21 "Human Pin1 Fip Mutant" 96.58 162 100.00 100.00 2.89e-75 PDB 2ITK "Human Pin1 Bound To D-Peptide" 96.58 167 100.00 100.00 2.85e-75 PDB 2Q5A "Human Pin1 Bound To L-Peptide" 96.58 167 100.00 100.00 2.85e-75 PDB 2RUC "Solution Structure Of The Peptidyl Prolyl Cis-trans Isomerase Domain Of Human Pin1 With Sulfate Ion" 100.00 117 100.00 100.00 2.20e-79 PDB 2RUD "Solution Structure Of The Peptidyl Prolyl Cis-trans Isomerase Domain Of C113d Mutant Human Pin1 With Sulfate Ion" 100.00 117 99.15 99.15 1.24e-77 PDB 2XP3 "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" 96.58 167 100.00 100.00 2.85e-75 PDB 2XP4 "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" 96.58 167 100.00 100.00 2.85e-75 PDB 2XP5 "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" 96.58 167 100.00 100.00 2.85e-75 PDB 2XP6 "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" 96.58 167 99.12 99.12 1.92e-74 PDB 2XP7 "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" 96.58 167 100.00 100.00 2.85e-75 PDB 2XP8 "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" 96.58 167 100.00 100.00 2.85e-75 PDB 2XP9 "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" 96.58 167 100.00 100.00 2.85e-75 PDB 2XPA "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" 96.58 167 100.00 100.00 2.85e-75 PDB 2XPB "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" 96.58 167 100.00 100.00 2.85e-75 PDB 2ZQS "Crystal Structure Of A Mutant Pin1 Peptidyl-Prolyl Cis-Trans Isomerase" 96.58 163 99.12 99.12 3.54e-74 PDB 2ZQT "Crystal Structure Of A Mutant Pin1 Peptidyl-Prolyl Cis-Trans Isomerase" 96.58 163 99.12 99.12 2.17e-74 PDB 2ZQU "Crystal Structure Of A Mutant Pin1 Peptidyl-Prolyl Cis-Trans Isomerase" 96.58 163 100.00 100.00 1.36e-75 PDB 2ZQV "Crystal Structure Of A Mutant Pin1 Peptidyl-Prolyl Cis-Trans Isomerase" 96.58 163 100.00 100.00 1.52e-75 PDB 2ZR4 "Crystal Structure Of A Mutant Pin1 Peptidyl-Prolyl Cis-Trans Isomerase" 96.58 163 100.00 100.00 2.13e-75 PDB 2ZR5 "Crystal Structure Of A Mutant Pin1 Peptidyl-Prolyl Cis-Trans Isomerase" 96.58 163 99.12 99.12 1.48e-74 PDB 2ZR6 "Crystal Structure Of A Mutant Pin1 Peptidyl-Prolyl Cis-Trans Isomerase" 96.58 163 100.00 100.00 1.85e-75 PDB 3KAB "Structure-Guided Design Of Alpha-Amino Acid-Derived Pin1 Inhibitors" 96.58 167 100.00 100.00 2.85e-75 PDB 3KAC "Structure-Guided Design Of Alpha-Amino Acid-Derived Pin1 Inhibitors" 96.58 123 98.23 100.00 1.08e-74 PDB 3KAD "Structure-Guided Design Of Alpha-Amino Acid-Derived Pin1 Inhibitors" 96.58 167 99.12 99.12 1.92e-74 PDB 3KAF "Structure-Guided Design Of Alpha-Amino Acid-Derived Pin1 Inhibitors" 96.58 167 99.12 99.12 1.92e-74 PDB 3KAG "Structure-Guided Design Of Alpha-Amino Acid-Derived Pin1 Inhibitors" 96.58 167 100.00 100.00 2.85e-75 PDB 3KAH "Structure-Guided Design Of Alpha-Amino Acid-Derived Pin1 Inhibitors" 96.58 167 100.00 100.00 2.85e-75 PDB 3KAI "Structure-Guided Design Of Alpha-Amino Acid-Derived Pin1 Inhibitors" 96.58 167 100.00 100.00 2.85e-75 PDB 3KCE "Structure-Guided Design Of Alpha-Amino Acid-Derived Pin1 Inhibitors" 96.58 167 100.00 100.00 2.85e-75 PDB 3NTP "Human Pin1 Complexed With Reduced Amide Inhibitor" 96.58 167 100.00 100.00 2.85e-75 PDB 3ODK "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" 96.58 167 100.00 100.00 2.85e-75 PDB 3OOB "Structural And Functional Insights Of Directly Targeting Pin1 By Epigallocatechin-3-Gallate" 96.58 163 100.00 100.00 1.85e-75 PDB 3TC5 "Selective Targeting Of Disease-Relevant Protein Binding Domains By O- Phosphorylated Natural Product Derivatives" 96.58 166 100.00 100.00 2.37e-75 PDB 3TCZ "Human Pin1 Bound To Cis Peptidomimetic Inhibitor" 96.58 158 100.00 100.00 1.87e-75 PDB 3TDB "Human Pin1 Bound To Trans Peptidomimetic Inhibitor" 96.58 158 100.00 100.00 1.87e-75 PDB 3WH0 "Structure Of Pin1 Complex With 18-crown-6" 96.58 163 100.00 100.00 1.85e-75 PDB 4QIB "Oxidation-mediated Inhibition Of The Peptidyl-prolyl Isomerase Pin1" 96.58 159 99.12 99.12 5.31e-74 PDB 4TNS "Structure Of Pin1 Ppiase Domain Bound With All-trans Retinoic Acid" 96.58 151 98.23 100.00 3.23e-74 PDB 4U84 "Human Pin1 With S-hydroxyl-cysteine 113" 96.58 181 99.12 99.12 1.67e-73 PDB 4U85 "Human Pin1 With Cysteine Sulfinic Acid 113" 96.58 181 99.12 99.12 1.67e-73 PDB 4U86 "Human Pin1 With Cysteine Sulfonic Acid 113" 96.58 181 99.12 99.12 1.67e-73 DBJ BAA87037 "PIN1 [Mus sp.]" 96.58 165 97.35 99.12 1.88e-73 DBJ BAA87038 "PIN1 [Mus sp.]" 96.58 165 97.35 99.12 1.88e-73 DBJ BAB22270 "unnamed protein product [Mus musculus]" 96.58 165 97.35 99.12 1.88e-73 DBJ BAB22743 "unnamed protein product [Mus musculus]" 96.58 165 97.35 99.12 1.88e-73 DBJ BAC35631 "unnamed protein product [Mus musculus]" 96.58 165 97.35 99.12 1.88e-73 EMBL CAG28582 "UBL5 [Homo sapiens]" 96.58 163 100.00 100.00 2.11e-75 GB AAC50492 "Pin1 [Homo sapiens]" 96.58 163 100.00 100.00 2.11e-75 GB AAH02899 "Peptidylprolyl cis/trans isomerase, NIMA-interacting 1 [Homo sapiens]" 96.58 163 100.00 100.00 2.11e-75 GB AAH38254 "Protein (peptidyl-prolyl cis/trans isomerase) NIMA-interacting 1 [Mus musculus]" 96.58 165 97.35 99.12 1.88e-73 GB AAI12584 "Peptidylprolyl cis/trans isomerase, NIMA-interacting 1 [Bos taurus]" 96.58 163 99.12 99.12 9.38e-75 GB AAI58868 "Peptidylprolyl cis/trans isomerase, NIMA-interacting 1 [Rattus norvegicus]" 96.58 165 99.12 100.00 8.68e-75 PRF 2209428A "peptidyl-Pro isomerase" 96.58 163 100.00 100.00 2.11e-75 REF NP_001029804 "peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 [Bos taurus]" 96.58 163 99.12 99.12 9.38e-75 REF NP_001100171 "peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 [Rattus norvegicus]" 96.58 165 99.12 100.00 8.68e-75 REF NP_001231300 "peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 [Sus scrofa]" 96.58 163 98.23 99.12 2.12e-74 REF NP_001270625 "peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 [Macaca fascicularis]" 96.58 163 100.00 100.00 2.30e-75 REF NP_006212 "peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 [Homo sapiens]" 96.58 163 100.00 100.00 2.11e-75 SP Q13526 "RecName: Full=Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1; AltName: Full=Peptidyl-prolyl cis-trans isomerase Pin1; S" 96.58 163 100.00 100.00 2.11e-75 SP Q4R383 "RecName: Full=Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1; AltName: Full=Peptidyl-prolyl cis-trans isomerase Pin1; S" 96.58 163 100.00 100.00 2.30e-75 SP Q5BIN5 "RecName: Full=Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1; AltName: Full=Peptidyl-prolyl cis-trans isomerase Pin1; S" 96.58 163 99.12 99.12 9.38e-75 SP Q9QUR7 "RecName: Full=Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1; AltName: Full=Peptidyl-prolyl cis-trans isomerase Pin1; S" 96.58 165 97.35 99.12 1.88e-73 TPG DAA28013 "TPA: peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 [Bos taurus]" 96.58 163 99.12 99.12 9.38e-75 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $wild_type_hPin1_PPIase_domain Human 9606 Eukaryota Metazoa Homo sapiens 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 $wild_type_hPin1_PPIase_domain 'recombinant technology' 'E. coli' Escherichia coli . pET28a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $wild_type_hPin1_PPIase_domain 0.8 mM '[U-13C; U-15N]' 'sodium sulfate' 100 mM 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' EDTA 5 mM 'natural abundance' DTT 1 mM 'natural abundance' 'sodium azide' 0.03 % 'natural abundance' H2O 94.12 % 'natural abundance' D2O 5.88 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Magro _Saveframe_category software _Name Magro _Version . loop_ _Vendor _Address _Electronic_address Kobayashi . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ 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_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _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_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_C(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 6.6 . pH pressure 1 . atm temperature 299 . 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 water C 13 protons ppm 4.844 internal indirect . . . 0.251449530 water H 1 protons ppm 4.844 internal direct . . . 1.0 water N 15 protons ppm 4.844 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D HN(CA)CO' '3D HNCA' '3D HN(CO)CA' '3D CBCA(CO)NH' '3D HNCACB' '3D C(CO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D HCCH-COSY' '3D HCCH-TOCSY' '3D HBHA(CO)NH' 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 'wild type hPin1 PPIase domain' _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 3 3 HIS HA H 4.660 0.030 1 2 3 3 HIS CB C 29.989 0.300 1 3 3 3 HIS HB3 H 3.194 0.030 2 4 3 3 HIS HB2 H 3.130 0.030 2 5 3 3 HIS CD2 C 119.795 0.300 1 6 3 3 HIS HD2 H 7.145 0.030 1 7 3 3 HIS CE1 C 137.557 0.300 1 8 3 3 HIS HE1 H 8.207 0.030 1 9 4 4 MET N N 122.434 0.300 1 10 4 4 MET H H 8.370 0.030 1 11 4 4 MET CA C 55.070 0.300 1 12 4 4 MET HA H 4.461 0.030 1 13 4 4 MET CB C 33.044 0.300 1 14 4 4 MET HB3 H 2.024 0.030 2 15 4 4 MET HB2 H 1.924 0.030 2 16 4 4 MET CG C 31.860 0.300 1 17 4 4 MET HG3 H 2.522 0.030 2 18 4 4 MET HG2 H 2.456 0.030 2 19 4 4 MET CE C 16.924 0.300 1 20 4 4 MET HE H 2.083 0.030 1 21 4 4 MET C C 175.527 0.300 1 22 5 5 GLU N N 124.357 0.300 1 23 5 5 GLU H H 8.413 0.030 1 24 5 5 GLU CA C 54.347 0.300 1 25 5 5 GLU HA H 4.639 0.030 1 26 5 5 GLU CB C 29.915 0.300 1 27 5 5 GLU HB3 H 2.035 0.030 1 28 5 5 GLU HB2 H 2.035 0.030 1 29 5 5 GLU CG C 35.899 0.300 1 30 5 5 GLU HG3 H 2.387 0.030 1 31 5 5 GLU HG2 H 2.387 0.030 1 32 5 5 GLU C C 174.088 0.300 1 33 6 6 PRO CA C 62.603 0.300 1 34 6 6 PRO HA H 4.531 0.030 1 35 6 6 PRO CB C 32.301 0.300 1 36 6 6 PRO HB2 H 2.312 0.030 2 37 6 6 PRO HB3 H 2.011 0.030 2 38 6 6 PRO CG C 27.537 0.300 1 39 6 6 PRO HG3 H 1.960 0.030 1 40 6 6 PRO HG2 H 1.960 0.030 1 41 6 6 PRO CD C 50.679 0.300 1 42 6 6 PRO HD3 H 3.844 0.030 1 43 6 6 PRO HD2 H 3.844 0.030 1 44 6 6 PRO C C 176.192 0.300 1 45 7 7 ALA N N 122.651 0.300 1 46 7 7 ALA H H 8.595 0.030 1 47 7 7 ALA CA C 53.836 0.300 1 48 7 7 ALA HA H 4.243 0.030 1 49 7 7 ALA CB C 19.238 0.300 1 50 7 7 ALA HB H 1.480 0.030 1 51 7 7 ALA C C 178.130 0.300 1 52 8 8 ARG N N 115.643 0.300 1 53 8 8 ARG H H 7.724 0.030 1 54 8 8 ARG CA C 54.570 0.300 1 55 8 8 ARG HA H 4.997 0.030 1 56 8 8 ARG CB C 34.182 0.300 1 57 8 8 ARG HB3 H 1.509 0.030 1 58 8 8 ARG HB2 H 1.509 0.030 1 59 8 8 ARG CG C 26.688 0.300 1 60 8 8 ARG HG3 H 1.408 0.030 1 61 8 8 ARG HG2 H 1.408 0.030 1 62 8 8 ARG CD C 43.794 0.300 1 63 8 8 ARG HD3 H 2.986 0.030 1 64 8 8 ARG HD2 H 2.986 0.030 1 65 8 8 ARG NE N 84.068 0.300 1 66 8 8 ARG HE H 7.172 0.030 1 67 8 8 ARG C C 174.528 0.300 1 68 9 9 VAL N N 113.942 0.300 1 69 9 9 VAL H H 7.865 0.030 1 70 9 9 VAL CA C 58.929 0.300 1 71 9 9 VAL HA H 4.321 0.030 1 72 9 9 VAL CB C 35.187 0.300 1 73 9 9 VAL HB H 1.373 0.030 1 74 9 9 VAL CG1 C 21.221 0.300 2 75 9 9 VAL HG1 H 0.107 0.030 2 76 9 9 VAL CG2 C 18.038 0.300 2 77 9 9 VAL HG2 H -0.605 0.030 2 78 9 9 VAL C C 172.110 0.300 1 79 10 10 ARG N N 120.831 0.300 1 80 10 10 ARG H H 8.207 0.030 1 81 10 10 ARG CA C 55.079 0.300 1 82 10 10 ARG HA H 4.837 0.030 1 83 10 10 ARG CB C 34.355 0.300 1 84 10 10 ARG HB3 H 1.708 0.030 2 85 10 10 ARG HB2 H 1.283 0.030 2 86 10 10 ARG CG C 26.916 0.300 1 87 10 10 ARG HG3 H 1.400 0.030 2 88 10 10 ARG HG2 H 1.194 0.030 2 89 10 10 ARG CD C 44.167 0.300 1 90 10 10 ARG HD3 H 2.919 0.030 2 91 10 10 ARG HD2 H 2.885 0.030 2 92 10 10 ARG NE N 83.916 0.300 1 93 10 10 ARG HE H 7.529 0.030 1 94 10 10 ARG C C 175.879 0.300 1 95 11 11 CYS N N 117.596 0.300 1 96 11 11 CYS H H 7.244 0.030 1 97 11 11 CYS CA C 55.914 0.300 1 98 11 11 CYS HA H 5.741 0.030 1 99 11 11 CYS CB C 33.584 0.300 1 100 11 11 CYS HB3 H 3.123 0.030 2 101 11 11 CYS HB2 H 2.870 0.030 2 102 11 11 CYS C C 173.270 0.300 1 103 12 12 SER N N 116.507 0.300 1 104 12 12 SER H H 9.367 0.030 1 105 12 12 SER CA C 56.251 0.300 1 106 12 12 SER HA H 5.885 0.030 1 107 12 12 SER CB C 66.045 0.300 1 108 12 12 SER HB3 H 3.955 0.030 2 109 12 12 SER HB2 H 3.464 0.030 2 110 12 12 SER C C 173.189 0.300 1 111 13 13 HIS N N 120.093 0.300 1 112 13 13 HIS H H 9.811 0.030 1 113 13 13 HIS CA C 54.365 0.300 1 114 13 13 HIS HA H 6.277 0.030 1 115 13 13 HIS CB C 37.230 0.300 1 116 13 13 HIS HB3 H 3.647 0.030 2 117 13 13 HIS HB2 H 3.328 0.030 2 118 13 13 HIS CD2 C 116.541 0.300 1 119 13 13 HIS HD2 H 7.163 0.030 1 120 13 13 HIS CE1 C 136.726 0.300 1 121 13 13 HIS HE1 H 7.758 0.030 1 122 13 13 HIS C C 171.839 0.300 1 123 14 14 LEU N N 125.237 0.300 1 124 14 14 LEU H H 8.920 0.030 1 125 14 14 LEU CA C 55.969 0.300 1 126 14 14 LEU HA H 3.947 0.030 1 127 14 14 LEU CB C 45.374 0.300 1 128 14 14 LEU HB3 H 1.524 0.030 2 129 14 14 LEU HB2 H 1.051 0.030 2 130 14 14 LEU CG C 30.662 0.300 1 131 14 14 LEU HG H 1.214 0.030 1 132 14 14 LEU CD1 C 26.500 0.300 2 133 14 14 LEU HD1 H 0.153 0.030 2 134 14 14 LEU CD2 C 24.250 0.300 2 135 14 14 LEU HD2 H 0.579 0.030 2 136 14 14 LEU C C 173.418 0.300 1 137 15 15 LEU N N 127.214 0.300 1 138 15 15 LEU H H 8.125 0.030 1 139 15 15 LEU CA C 52.618 0.300 1 140 15 15 LEU HA H 4.692 0.030 1 141 15 15 LEU CB C 45.194 0.300 1 142 15 15 LEU HB3 H 1.437 0.030 2 143 15 15 LEU HB2 H 0.753 0.030 2 144 15 15 LEU CG C 27.127 0.300 1 145 15 15 LEU HG H 0.972 0.030 1 146 15 15 LEU CD1 C 20.026 0.300 2 147 15 15 LEU HD1 H -0.284 0.030 2 148 15 15 LEU CD2 C 26.944 0.300 2 149 15 15 LEU HD2 H 0.692 0.030 2 150 15 15 LEU C C 173.993 0.300 1 151 16 16 VAL N N 128.295 0.300 1 152 16 16 VAL H H 9.535 0.030 1 153 16 16 VAL CA C 61.865 0.300 1 154 16 16 VAL HA H 4.642 0.030 1 155 16 16 VAL CB C 33.156 0.300 1 156 16 16 VAL HB H 1.828 0.030 1 157 16 16 VAL CG1 C 22.510 0.300 2 158 16 16 VAL HG1 H 1.176 0.030 2 159 16 16 VAL CG2 C 21.573 0.300 2 160 16 16 VAL HG2 H 0.954 0.030 2 161 16 16 VAL C C 176.339 0.300 1 162 17 17 LYS N N 125.508 0.300 1 163 17 17 LYS H H 9.148 0.030 1 164 17 17 LYS CA C 57.323 0.300 1 165 17 17 LYS HA H 4.148 0.030 1 166 17 17 LYS CB C 36.578 0.300 1 167 17 17 LYS HB3 H 1.648 0.030 1 168 17 17 LYS HB2 H 1.648 0.030 1 169 17 17 LYS CG C 27.585 0.300 1 170 17 17 LYS HG3 H 1.303 0.030 1 171 17 17 LYS HG2 H 1.303 0.030 1 172 17 17 LYS CD C 31.292 0.300 1 173 17 17 LYS HD3 H 1.937 0.030 2 174 17 17 LYS HD2 H 1.498 0.030 2 175 17 17 LYS CE C 42.977 0.300 1 176 17 17 LYS HE3 H 3.036 0.030 2 177 17 17 LYS HE2 H 3.162 0.030 2 178 17 17 LYS C C 174.135 0.300 1 179 18 18 HIS N N 114.056 0.300 1 180 18 18 HIS H H 8.328 0.030 1 181 18 18 HIS CA C 54.858 0.300 1 182 18 18 HIS HA H 4.669 0.030 1 183 18 18 HIS CB C 33.856 0.300 1 184 18 18 HIS HB3 H 3.137 0.030 2 185 18 18 HIS HB2 H 2.712 0.030 2 186 18 18 HIS CD2 C 116.230 0.300 1 187 18 18 HIS HD2 H 6.507 0.030 1 188 18 18 HIS CE1 C 139.904 0.300 1 189 18 18 HIS HE1 H 7.531 0.030 1 190 18 18 HIS C C 176.605 0.300 1 191 19 19 SER N N 113.794 0.300 1 192 19 19 SER H H 9.496 0.030 1 193 19 19 SER CA C 61.078 0.300 1 194 19 19 SER HA H 4.098 0.030 1 195 19 19 SER CB C 63.279 0.300 1 196 19 19 SER HB3 H 4.142 0.030 2 197 19 19 SER HB2 H 3.689 0.030 2 198 19 19 SER C C 175.627 0.300 1 199 20 20 GLN N N 120.492 0.300 1 200 20 20 GLN H H 9.183 0.030 1 201 20 20 GLN CA C 55.124 0.300 1 202 20 20 GLN HA H 4.687 0.030 1 203 20 20 GLN CB C 29.407 0.300 1 204 20 20 GLN HB3 H 2.640 0.030 2 205 20 20 GLN HB2 H 2.069 0.030 2 206 20 20 GLN CG C 35.089 0.300 1 207 20 20 GLN HG3 H 2.460 0.030 1 208 20 20 GLN HG2 H 2.460 0.030 1 209 20 20 GLN NE2 N 112.551 0.300 1 210 20 20 GLN HE22 H 7.626 0.030 2 211 20 20 GLN HE21 H 6.936 0.030 2 212 20 20 GLN C C 176.320 0.300 1 213 21 21 SER N N 121.321 0.300 1 214 21 21 SER H H 7.850 0.030 1 215 21 21 SER CA C 61.611 0.300 1 216 21 21 SER HA H 3.863 0.030 1 217 21 21 SER CB C 63.765 0.300 1 218 21 21 SER HB3 H 3.573 0.030 1 219 21 21 SER HB2 H 3.573 0.030 1 220 21 21 SER C C 172.979 0.300 1 221 22 22 ARG N N 122.176 0.300 1 222 22 22 ARG H H 8.277 0.030 1 223 22 22 ARG CA C 59.392 0.300 1 224 22 22 ARG HA H 4.083 0.030 1 225 22 22 ARG CB C 29.468 0.300 1 226 22 22 ARG HB3 H 1.883 0.030 1 227 22 22 ARG HB2 H 1.883 0.030 1 228 22 22 ARG CG C 26.469 0.300 1 229 22 22 ARG HG3 H 1.666 0.030 1 230 22 22 ARG HG2 H 1.666 0.030 1 231 22 22 ARG CD C 43.860 0.300 1 232 22 22 ARG HD3 H 3.201 0.030 2 233 22 22 ARG HD2 H 3.090 0.030 2 234 22 22 ARG NE N 84.488 0.300 1 235 22 22 ARG HE H 7.722 0.030 1 236 22 22 ARG C C 176.692 0.300 1 237 23 23 ARG N N 117.964 0.300 1 238 23 23 ARG H H 8.342 0.030 1 239 23 23 ARG CA C 53.313 0.300 1 240 23 23 ARG HA H 4.831 0.030 1 241 23 23 ARG CB C 31.984 0.300 1 242 23 23 ARG HB3 H 1.880 0.030 2 243 23 23 ARG HB2 H 1.753 0.030 2 244 23 23 ARG CG C 27.651 0.300 1 245 23 23 ARG HG3 H 1.538 0.030 1 246 23 23 ARG HG2 H 1.538 0.030 1 247 23 23 ARG CD C 43.604 0.300 1 248 23 23 ARG HD3 H 3.238 0.030 1 249 23 23 ARG HD2 H 3.238 0.030 1 250 23 23 ARG NE N 84.900 0.300 1 251 23 23 ARG HE H 7.586 0.030 1 252 23 23 ARG C C 174.325 0.300 1 253 24 24 PRO CA C 62.634 0.300 1 254 24 24 PRO HA H 4.430 0.030 1 255 24 24 PRO CB C 27.434 0.300 1 256 24 24 PRO HB2 H 2.585 0.030 2 257 24 24 PRO HB3 H 1.865 0.030 2 258 24 24 PRO CG C 27.090 0.300 1 259 24 24 PRO HG3 H 2.117 0.030 2 260 24 24 PRO HG2 H 2.006 0.030 2 261 24 24 PRO CD C 50.116 0.300 1 262 24 24 PRO HD3 H 3.678 0.030 2 263 24 24 PRO HD2 H 3.496 0.030 2 264 24 24 PRO C C 173.899 0.300 1 265 25 25 SER N N 121.147 0.300 1 266 25 25 SER H H 9.116 0.030 1 267 25 25 SER CA C 58.162 0.300 1 268 25 25 SER HA H 4.413 0.030 1 269 25 25 SER CB C 65.761 0.300 1 270 25 25 SER HB3 H 3.740 0.030 2 271 25 25 SER HB2 H 3.537 0.030 2 272 25 25 SER C C 172.305 0.300 1 273 26 26 SER N N 118.949 0.300 1 274 26 26 SER H H 8.968 0.030 1 275 26 26 SER CA C 56.981 0.300 1 276 26 26 SER HA H 5.022 0.030 1 277 26 26 SER CB C 69.067 0.300 1 278 26 26 SER HB3 H 3.811 0.030 2 279 26 26 SER HB2 H 4.632 0.030 2 280 26 26 SER C C 174.563 0.300 1 281 27 27 TRP N N 118.756 0.300 1 282 27 27 TRP H H 8.596 0.030 1 283 27 27 TRP CA C 58.154 0.300 1 284 27 27 TRP HA H 4.366 0.030 1 285 27 27 TRP CB C 27.155 0.300 1 286 27 27 TRP HB3 H 3.168 0.030 2 287 27 27 TRP HB2 H 3.571 0.030 2 288 27 27 TRP CD1 C 126.077 0.300 1 289 27 27 TRP HD1 H 7.319 0.030 1 290 27 27 TRP NE1 N 132.720 0.300 1 291 27 27 TRP HE1 H 10.008 0.030 1 292 27 27 TRP CE3 C 120.515 0.300 1 293 27 27 TRP HE3 H 7.399 0.030 1 294 27 27 TRP CZ2 C 115.833 0.300 1 295 27 27 TRP HZ2 H 7.282 0.030 1 296 27 27 TRP CZ3 C 121.987 0.300 1 297 27 27 TRP HZ3 H 7.085 0.030 1 298 27 27 TRP CH2 C 124.975 0.300 1 299 27 27 TRP HH2 H 7.156 0.030 1 300 27 27 TRP C C 176.344 0.300 1 301 28 28 ARG N N 117.863 0.300 1 302 28 28 ARG H H 7.041 0.030 1 303 28 28 ARG CA C 57.009 0.300 1 304 28 28 ARG HA H 3.532 0.030 1 305 28 28 ARG CB C 30.083 0.300 1 306 28 28 ARG HB3 H 0.956 0.030 2 307 28 28 ARG HB2 H 0.676 0.030 2 308 28 28 ARG CG C 25.981 0.300 1 309 28 28 ARG HG3 H 0.002 0.030 2 310 28 28 ARG HG2 H -0.603 0.030 2 311 28 28 ARG CD C 42.465 0.300 1 312 28 28 ARG HD3 H 2.638 0.030 2 313 28 28 ARG HD2 H 2.433 0.030 2 314 28 28 ARG NE N 84.323 0.300 1 315 28 28 ARG HE H 6.437 0.030 1 316 28 28 ARG C C 176.536 0.300 1 317 29 29 GLN N N 118.340 0.300 1 318 29 29 GLN H H 6.911 0.030 1 319 29 29 GLN CA C 55.722 0.300 1 320 29 29 GLN HA H 4.258 0.030 1 321 29 29 GLN HB3 H 1.710 0.030 1 322 29 29 GLN HB2 H 1.710 0.030 1 323 29 29 GLN CG C 34.218 0.300 1 324 29 29 GLN HG3 H 2.064 0.030 1 325 29 29 GLN HG2 H 2.064 0.030 1 326 29 29 GLN NE2 N 111.040 0.300 1 327 29 29 GLN HE22 H 7.415 0.030 2 328 29 29 GLN HE21 H 6.538 0.030 2 329 30 30 GLU H H 8.640 0.030 1 330 30 30 GLU CA C 59.316 0.300 1 331 30 30 GLU HA H 4.039 0.030 1 332 30 30 GLU CB C 29.873 0.300 1 333 30 30 GLU HB3 H 2.035 0.030 2 334 30 30 GLU HB2 H 1.979 0.030 2 335 30 30 GLU CG C 35.996 0.300 1 336 30 30 GLU HG3 H 2.289 0.030 1 337 30 30 GLU HG2 H 2.289 0.030 1 338 30 30 GLU C C 176.574 0.300 1 339 31 31 LYS N N 117.834 0.300 1 340 31 31 LYS H H 8.009 0.030 1 341 31 31 LYS CA C 55.330 0.300 1 342 31 31 LYS HA H 4.665 0.030 1 343 31 31 LYS CB C 34.005 0.300 1 344 31 31 LYS HB3 H 1.663 0.030 1 345 31 31 LYS HB2 H 1.663 0.030 1 346 31 31 LYS CG C 24.749 0.300 1 347 31 31 LYS HG3 H 1.344 0.030 2 348 31 31 LYS HG2 H 1.203 0.030 2 349 31 31 LYS CD C 29.232 0.300 1 350 31 31 LYS HD3 H 1.659 0.030 1 351 31 31 LYS HD2 H 1.659 0.030 1 352 31 31 LYS CE C 42.107 0.300 1 353 31 31 LYS HE3 H 2.941 0.030 1 354 31 31 LYS HE2 H 2.941 0.030 1 355 31 31 LYS C C 174.466 0.300 1 356 32 32 ILE N N 126.195 0.300 1 357 32 32 ILE H H 7.825 0.030 1 358 32 32 ILE CA C 60.925 0.300 1 359 32 32 ILE HA H 3.849 0.030 1 360 32 32 ILE CB C 37.444 0.300 1 361 32 32 ILE HB H 1.238 0.030 1 362 32 32 ILE CG1 C 27.026 0.300 1 363 32 32 ILE HG13 H 1.196 0.030 2 364 32 32 ILE HG12 H 1.104 0.030 2 365 32 32 ILE CG2 C 16.502 0.300 1 366 32 32 ILE HG2 H 0.537 0.030 1 367 32 32 ILE CD1 C 12.775 0.300 1 368 32 32 ILE HD1 H 0.648 0.030 1 369 32 32 ILE C C 175.619 0.300 1 370 33 33 THR N N 116.444 0.300 1 371 33 33 THR H H 8.189 0.030 1 372 33 33 THR CA C 60.777 0.300 1 373 33 33 THR HA H 4.347 0.030 1 374 33 33 THR CB C 69.943 0.300 1 375 33 33 THR HB H 4.418 0.030 1 376 33 33 THR CG2 C 21.314 0.300 1 377 33 33 THR HG2 H 1.054 0.030 1 378 33 33 THR C C 175.306 0.300 1 379 34 34 ARG N N 123.910 0.300 1 380 34 34 ARG H H 7.566 0.030 1 381 34 34 ARG CA C 55.784 0.300 1 382 34 34 ARG HA H 4.598 0.030 1 383 34 34 ARG CB C 30.826 0.300 1 384 34 34 ARG HB3 H 2.029 0.030 2 385 34 34 ARG HB2 H 1.989 0.030 2 386 34 34 ARG CG C 28.041 0.300 1 387 34 34 ARG HG3 H 1.625 0.030 2 388 34 34 ARG HG2 H 1.478 0.030 2 389 34 34 ARG CD C 43.641 0.300 1 390 34 34 ARG HD3 H 2.524 0.030 2 391 34 34 ARG HD2 H 3.729 0.030 2 392 34 34 ARG NE N 80.972 0.300 1 393 34 34 ARG HE H 7.527 0.030 1 394 34 34 ARG C C 174.569 0.300 1 395 35 35 THR N N 113.540 0.300 1 396 35 35 THR H H 8.994 0.030 1 397 35 35 THR CA C 61.016 0.300 1 398 35 35 THR HA H 4.597 0.030 1 399 35 35 THR CB C 71.720 0.300 1 400 35 35 THR HB H 4.826 0.030 1 401 35 35 THR CG2 C 22.098 0.300 1 402 35 35 THR HG2 H 1.409 0.030 1 403 35 35 THR C C 176.501 0.300 1 404 36 36 LYS N N 122.441 0.300 1 405 36 36 LYS H H 8.835 0.030 1 406 36 36 LYS CA C 60.482 0.300 1 407 36 36 LYS HA H 3.433 0.030 1 408 36 36 LYS CB C 32.055 0.300 1 409 36 36 LYS HB3 H 1.362 0.030 2 410 36 36 LYS HB2 H 1.095 0.030 2 411 36 36 LYS CG C 24.581 0.300 1 412 36 36 LYS HG3 H 1.019 0.030 2 413 36 36 LYS HG2 H 0.780 0.030 2 414 36 36 LYS CD C 29.809 0.300 1 415 36 36 LYS HD3 H 1.479 0.030 1 416 36 36 LYS HD2 H 1.479 0.030 1 417 36 36 LYS CE C 41.788 0.300 1 418 36 36 LYS HE3 H 2.801 0.030 1 419 36 36 LYS HE2 H 2.801 0.030 1 420 36 36 LYS C C 177.781 0.300 1 421 37 37 GLU N N 118.302 0.300 1 422 37 37 GLU H H 8.526 0.030 1 423 37 37 GLU CA C 60.768 0.300 1 424 37 37 GLU HA H 3.892 0.030 1 425 37 37 GLU CB C 28.656 0.300 1 426 37 37 GLU HB3 H 2.055 0.030 2 427 37 37 GLU HB2 H 1.906 0.030 2 428 37 37 GLU CG C 37.333 0.300 1 429 37 37 GLU HG3 H 2.431 0.030 2 430 37 37 GLU HG2 H 2.213 0.030 2 431 37 37 GLU C C 179.837 0.300 1 432 38 38 GLU N N 121.707 0.300 1 433 38 38 GLU H H 7.927 0.030 1 434 38 38 GLU CA C 59.022 0.300 1 435 38 38 GLU HA H 3.950 0.030 1 436 38 38 GLU CB C 30.218 0.300 1 437 38 38 GLU HB3 H 2.410 0.030 2 438 38 38 GLU HB2 H 1.911 0.030 2 439 38 38 GLU CG C 37.568 0.300 1 440 38 38 GLU HG3 H 2.383 0.030 2 441 38 38 GLU HG2 H 2.258 0.030 2 442 38 38 GLU C C 179.960 0.300 1 443 39 39 ALA N N 122.039 0.300 1 444 39 39 ALA H H 8.655 0.030 1 445 39 39 ALA CA C 55.034 0.300 1 446 39 39 ALA HA H 3.992 0.030 1 447 39 39 ALA CB C 18.829 0.300 1 448 39 39 ALA HB H 1.422 0.030 1 449 39 39 ALA C C 178.198 0.300 1 450 40 40 LEU N N 120.189 0.300 1 451 40 40 LEU H H 8.192 0.030 1 452 40 40 LEU CA C 57.514 0.300 1 453 40 40 LEU HA H 3.886 0.030 1 454 40 40 LEU CB C 41.432 0.300 1 455 40 40 LEU HB3 H 2.017 0.030 2 456 40 40 LEU HB2 H 1.438 0.030 2 457 40 40 LEU CG C 26.810 0.300 1 458 40 40 LEU HG H 1.667 0.030 1 459 40 40 LEU CD1 C 22.884 0.300 2 460 40 40 LEU HD1 H 1.013 0.030 2 461 40 40 LEU CD2 C 25.901 0.300 2 462 40 40 LEU HD2 H 1.084 0.030 2 463 40 40 LEU C C 177.810 0.300 1 464 41 41 GLU N N 119.296 0.300 1 465 41 41 GLU H H 7.689 0.030 1 466 41 41 GLU CA C 59.534 0.300 1 467 41 41 GLU HA H 4.028 0.030 1 468 41 41 GLU CB C 29.377 0.300 1 469 41 41 GLU HB3 H 2.045 0.030 1 470 41 41 GLU HB2 H 2.045 0.030 1 471 41 41 GLU CG C 36.027 0.300 1 472 41 41 GLU HG3 H 2.314 0.030 2 473 41 41 GLU HG2 H 2.187 0.030 2 474 41 41 GLU C C 180.371 0.300 1 475 42 42 LEU N N 121.226 0.300 1 476 42 42 LEU H H 7.747 0.030 1 477 42 42 LEU CA C 57.681 0.300 1 478 42 42 LEU HA H 3.623 0.030 1 479 42 42 LEU CB C 41.578 0.300 1 480 42 42 LEU HB3 H 1.935 0.030 2 481 42 42 LEU HB2 H 0.983 0.030 2 482 42 42 LEU CG C 26.966 0.300 1 483 42 42 LEU HG H 1.540 0.030 1 484 42 42 LEU CD1 C 25.411 0.300 2 485 42 42 LEU HD1 H 0.810 0.030 2 486 42 42 LEU CD2 C 22.730 0.300 2 487 42 42 LEU HD2 H 0.645 0.030 2 488 42 42 LEU C C 178.654 0.300 1 489 43 43 ILE N N 120.200 0.300 1 490 43 43 ILE H H 8.055 0.030 1 491 43 43 ILE CA C 62.568 0.300 1 492 43 43 ILE HA H 3.649 0.030 1 493 43 43 ILE CB C 35.499 0.300 1 494 43 43 ILE HB H 2.310 0.030 1 495 43 43 ILE CG1 C 27.316 0.300 1 496 43 43 ILE HG13 H 1.530 0.030 2 497 43 43 ILE HG12 H 1.200 0.030 2 498 43 43 ILE CG2 C 16.460 0.300 1 499 43 43 ILE HG2 H 0.781 0.030 1 500 43 43 ILE CD1 C 10.594 0.300 1 501 43 43 ILE HD1 H 0.721 0.030 1 502 43 43 ILE C C 177.497 0.300 1 503 44 44 ASN N N 118.882 0.300 1 504 44 44 ASN H H 8.724 0.030 1 505 44 44 ASN CA C 56.023 0.300 1 506 44 44 ASN HA H 4.518 0.030 1 507 44 44 ASN CB C 37.717 0.300 1 508 44 44 ASN HB3 H 2.782 0.030 2 509 44 44 ASN HB2 H 2.654 0.030 2 510 44 44 ASN ND2 N 109.981 0.300 1 511 44 44 ASN HD22 H 7.294 0.030 2 512 44 44 ASN HD21 H 6.601 0.030 2 513 44 44 ASN C C 179.209 0.300 1 514 45 45 GLY N N 110.138 0.300 1 515 45 45 GLY H H 7.957 0.030 1 516 45 45 GLY CA C 47.069 0.300 1 517 45 45 GLY HA3 H 3.848 0.030 1 518 45 45 GLY HA2 H 3.848 0.030 1 519 45 45 GLY C C 176.791 0.300 1 520 46 46 TYR N N 123.125 0.300 1 521 46 46 TYR H H 8.108 0.030 1 522 46 46 TYR CA C 58.711 0.300 1 523 46 46 TYR HA H 4.409 0.030 1 524 46 46 TYR CB C 36.031 0.300 1 525 46 46 TYR HB3 H 3.156 0.030 2 526 46 46 TYR HB2 H 2.849 0.030 2 527 46 46 TYR CD1 C 131.330 0.300 1 528 46 46 TYR HD1 H 6.635 0.030 1 529 46 46 TYR CD2 C 131.330 0.300 1 530 46 46 TYR HD2 H 6.635 0.030 1 531 46 46 TYR CE1 C 117.260 0.300 1 532 46 46 TYR HE1 H 6.158 0.030 1 533 46 46 TYR CE2 C 117.260 0.300 1 534 46 46 TYR HE2 H 6.158 0.030 1 535 46 46 TYR C C 178.212 0.300 1 536 47 47 ILE N N 118.901 0.300 1 537 47 47 ILE H H 8.636 0.030 1 538 47 47 ILE CA C 67.100 0.300 1 539 47 47 ILE HA H 3.515 0.030 1 540 47 47 ILE CB C 38.295 0.300 1 541 47 47 ILE HB H 2.058 0.030 1 542 47 47 ILE CG1 C 30.796 0.300 1 543 47 47 ILE HG13 H 2.102 0.030 2 544 47 47 ILE HG12 H 1.005 0.030 2 545 47 47 ILE CG2 C 17.249 0.300 1 546 47 47 ILE HG2 H 0.978 0.030 1 547 47 47 ILE CD1 C 14.241 0.300 1 548 47 47 ILE HD1 H 0.992 0.030 1 549 47 47 ILE C C 178.001 0.300 1 550 48 48 GLN N N 117.525 0.300 1 551 48 48 GLN H H 7.785 0.030 1 552 48 48 GLN CA C 59.221 0.300 1 553 48 48 GLN HA H 4.045 0.030 1 554 48 48 GLN CB C 27.996 0.300 1 555 48 48 GLN HB3 H 2.260 0.030 2 556 48 48 GLN HB2 H 2.224 0.030 2 557 48 48 GLN CG C 33.625 0.300 1 558 48 48 GLN HG3 H 2.502 0.030 1 559 48 48 GLN HG2 H 2.502 0.030 1 560 48 48 GLN NE2 N 112.119 0.300 1 561 48 48 GLN HE22 H 6.899 0.030 2 562 48 48 GLN HE21 H 7.467 0.030 2 563 48 48 GLN C C 179.368 0.300 1 564 49 49 LYS N N 120.200 0.300 1 565 49 49 LYS H H 8.056 0.030 1 566 49 49 LYS CA C 59.740 0.300 1 567 49 49 LYS HA H 4.100 0.030 1 568 49 49 LYS CB C 33.733 0.300 1 569 49 49 LYS HB3 H 2.123 0.030 2 570 49 49 LYS HB2 H 1.657 0.030 2 571 49 49 LYS CG C 25.923 0.300 1 572 49 49 LYS HG3 H 1.562 0.030 2 573 49 49 LYS HG2 H 1.728 0.030 2 574 49 49 LYS CD C 29.885 0.300 1 575 49 49 LYS HD3 H 1.578 0.030 2 576 49 49 LYS HD2 H 1.717 0.030 2 577 49 49 LYS CE C 42.086 0.300 1 578 49 49 LYS HE3 H 2.960 0.030 1 579 49 49 LYS HE2 H 2.960 0.030 1 580 49 49 LYS C C 178.543 0.300 1 581 50 50 ILE N N 119.995 0.300 1 582 50 50 ILE H H 8.153 0.030 1 583 50 50 ILE CA C 63.979 0.300 1 584 50 50 ILE HA H 4.302 0.030 1 585 50 50 ILE CB C 39.117 0.300 1 586 50 50 ILE HB H 1.826 0.030 1 587 50 50 ILE CG1 C 29.525 0.300 1 588 50 50 ILE HG13 H 0.653 0.030 2 589 50 50 ILE HG12 H 1.819 0.030 2 590 50 50 ILE CG2 C 18.228 0.300 1 591 50 50 ILE HG2 H 1.122 0.030 1 592 50 50 ILE CD1 C 14.870 0.300 1 593 50 50 ILE HD1 H 0.824 0.030 1 594 50 50 ILE C C 181.284 0.300 1 595 51 51 LYS N N 121.053 0.300 1 596 51 51 LYS H H 9.042 0.030 1 597 51 51 LYS CA C 59.858 0.300 1 598 51 51 LYS HA H 4.102 0.030 1 599 51 51 LYS CB C 32.503 0.300 1 600 51 51 LYS HB3 H 1.935 0.030 2 601 51 51 LYS HB2 H 1.902 0.030 2 602 51 51 LYS CG C 25.996 0.300 1 603 51 51 LYS HG3 H 1.497 0.030 2 604 51 51 LYS HG2 H 1.710 0.030 2 605 51 51 LYS CD C 29.420 0.300 1 606 51 51 LYS HD3 H 1.674 0.030 1 607 51 51 LYS HD2 H 1.674 0.030 1 608 51 51 LYS CE C 42.086 0.300 1 609 51 51 LYS HE3 H 2.960 0.030 1 610 51 51 LYS HE2 H 2.960 0.030 1 611 51 51 LYS C C 179.037 0.300 1 612 52 52 SER N N 111.519 0.300 1 613 52 52 SER H H 8.147 0.030 1 614 52 52 SER CA C 58.928 0.300 1 615 52 52 SER HA H 4.422 0.030 1 616 52 52 SER CB C 64.134 0.300 1 617 52 52 SER HB3 H 4.127 0.030 2 618 52 52 SER HB2 H 4.066 0.030 2 619 52 52 SER C C 175.682 0.300 1 620 53 53 GLY N N 110.327 0.300 1 621 53 53 GLY H H 7.818 0.030 1 622 53 53 GLY CA C 45.445 0.300 1 623 53 53 GLY HA3 H 4.253 0.030 2 624 53 53 GLY HA2 H 3.917 0.030 2 625 53 53 GLY C C 174.466 0.300 1 626 54 54 GLU N N 121.817 0.300 1 627 54 54 GLU H H 8.263 0.030 1 628 54 54 GLU CA C 59.001 0.300 1 629 54 54 GLU HA H 4.030 0.030 1 630 54 54 GLU CB C 30.930 0.300 1 631 54 54 GLU HB3 H 2.048 0.030 1 632 54 54 GLU HB2 H 2.048 0.030 1 633 54 54 GLU CG C 36.896 0.300 1 634 54 54 GLU HG3 H 2.361 0.030 1 635 54 54 GLU HG2 H 2.361 0.030 1 636 54 54 GLU C C 176.758 0.300 1 637 55 55 GLU N N 114.302 0.300 1 638 55 55 GLU H H 7.383 0.030 1 639 55 55 GLU CA C 54.271 0.300 1 640 55 55 GLU HA H 4.642 0.030 1 641 55 55 GLU CB C 34.317 0.300 1 642 55 55 GLU HB3 H 1.977 0.030 2 643 55 55 GLU HB2 H 1.351 0.030 2 644 55 55 GLU CG C 35.994 0.300 1 645 55 55 GLU HG3 H 2.230 0.030 1 646 55 55 GLU HG2 H 2.230 0.030 1 647 55 55 GLU C C 174.317 0.300 1 648 56 56 ASP N N 118.544 0.300 1 649 56 56 ASP H H 8.349 0.030 1 650 56 56 ASP CA C 52.427 0.300 1 651 56 56 ASP HA H 4.891 0.030 1 652 56 56 ASP CB C 43.079 0.300 1 653 56 56 ASP HB3 H 2.949 0.030 2 654 56 56 ASP HB2 H 2.713 0.030 2 655 56 56 ASP C C 175.649 0.300 1 656 57 57 PHE N N 122.247 0.300 1 657 57 57 PHE H H 9.086 0.030 1 658 57 57 PHE CA C 62.721 0.300 1 659 57 57 PHE HA H 3.633 0.030 1 660 57 57 PHE CB C 40.258 0.300 1 661 57 57 PHE HB3 H 3.058 0.030 2 662 57 57 PHE HB2 H 3.130 0.030 2 663 57 57 PHE CD1 C 132.061 0.300 1 664 57 57 PHE HD1 H 7.051 0.030 1 665 57 57 PHE CD2 C 132.061 0.300 1 666 57 57 PHE HD2 H 7.051 0.030 1 667 57 57 PHE CE1 C 130.122 0.300 1 668 57 57 PHE HE1 H 6.921 0.030 1 669 57 57 PHE CE2 C 130.122 0.300 1 670 57 57 PHE HE2 H 6.921 0.030 1 671 57 57 PHE CZ C 129.631 0.300 1 672 57 57 PHE HZ H 6.916 0.030 1 673 57 57 PHE C C 176.660 0.300 1 674 58 58 GLU N N 116.596 0.300 1 675 58 58 GLU H H 8.997 0.030 1 676 58 58 GLU CA C 60.648 0.300 1 677 58 58 GLU HA H 3.830 0.030 1 678 58 58 GLU CB C 29.653 0.300 1 679 58 58 GLU HB3 H 2.229 0.030 2 680 58 58 GLU HB2 H 2.033 0.030 2 681 58 58 GLU CG C 37.844 0.300 1 682 58 58 GLU HG3 H 2.632 0.030 1 683 58 58 GLU HG2 H 2.632 0.030 1 684 58 58 GLU C C 179.243 0.300 1 685 59 59 SER N N 115.894 0.300 1 686 59 59 SER H H 8.050 0.030 1 687 59 59 SER CA C 61.358 0.300 1 688 59 59 SER HA H 4.148 0.030 1 689 59 59 SER CB C 62.743 0.300 1 690 59 59 SER HB3 H 4.011 0.030 2 691 59 59 SER HB2 H 3.941 0.030 2 692 59 59 SER C C 178.048 0.300 1 693 60 60 LEU N N 120.810 0.300 1 694 60 60 LEU H H 7.684 0.030 1 695 60 60 LEU CA C 57.557 0.300 1 696 60 60 LEU HA H 3.987 0.030 1 697 60 60 LEU CB C 41.670 0.300 1 698 60 60 LEU HB3 H 1.472 0.030 2 699 60 60 LEU HB2 H 0.727 0.030 2 700 60 60 LEU CG C 26.333 0.300 1 701 60 60 LEU HG H 1.597 0.030 1 702 60 60 LEU CD1 C 26.705 0.300 2 703 60 60 LEU HD1 H 0.664 0.030 2 704 60 60 LEU CD2 C 23.086 0.300 2 705 60 60 LEU HD2 H 0.738 0.030 2 706 60 60 LEU C C 178.904 0.300 1 707 61 61 ALA N N 122.563 0.300 1 708 61 61 ALA H H 8.789 0.030 1 709 61 61 ALA CA C 55.562 0.300 1 710 61 61 ALA HA H 3.631 0.030 1 711 61 61 ALA CB C 16.735 0.300 1 712 61 61 ALA HB H 1.011 0.030 1 713 61 61 ALA C C 178.928 0.300 1 714 62 62 SER N N 108.470 0.300 1 715 62 62 SER H H 7.689 0.030 1 716 62 62 SER CA C 60.895 0.300 1 717 62 62 SER HA H 4.513 0.030 1 718 62 62 SER CB C 63.525 0.300 1 719 62 62 SER HB3 H 3.946 0.030 2 720 62 62 SER HB2 H 3.850 0.030 2 721 62 62 SER C C 174.909 0.300 1 722 63 63 GLN N N 115.130 0.300 1 723 63 63 GLN H H 6.873 0.030 1 724 63 63 GLN CA C 57.554 0.300 1 725 63 63 GLN HA H 4.150 0.030 1 726 63 63 GLN CB C 31.349 0.300 1 727 63 63 GLN HB3 H 1.090 0.030 2 728 63 63 GLN HB2 H 0.783 0.030 2 729 63 63 GLN CG C 34.767 0.300 1 730 63 63 GLN HG3 H 2.115 0.030 2 731 63 63 GLN HG2 H 1.641 0.030 2 732 63 63 GLN NE2 N 111.160 0.300 1 733 63 63 GLN HE22 H 6.967 0.030 2 734 63 63 GLN HE21 H 6.730 0.030 2 735 63 63 GLN C C 177.702 0.300 1 736 64 64 PHE N N 112.632 0.300 1 737 64 64 PHE H H 8.136 0.030 1 738 64 64 PHE CA C 57.550 0.300 1 739 64 64 PHE HA H 4.734 0.030 1 740 64 64 PHE CB C 41.306 0.300 1 741 64 64 PHE HB3 H 3.362 0.030 2 742 64 64 PHE HB2 H 2.143 0.030 2 743 64 64 PHE CD1 C 131.985 0.300 1 744 64 64 PHE HD1 H 6.957 0.030 1 745 64 64 PHE CD2 C 131.985 0.300 1 746 64 64 PHE HD2 H 6.957 0.030 1 747 64 64 PHE CE1 C 130.254 0.300 1 748 64 64 PHE HE1 H 7.179 0.030 1 749 64 64 PHE CE2 C 130.254 0.300 1 750 64 64 PHE HE2 H 7.179 0.030 1 751 64 64 PHE CZ C 129.871 0.300 1 752 64 64 PHE HZ H 7.179 0.030 1 753 64 64 PHE C C 175.075 0.300 1 754 65 65 SER N N 111.396 0.300 1 755 65 65 SER H H 7.846 0.030 1 756 65 65 SER CA C 57.249 0.300 1 757 65 65 SER HA H 4.693 0.030 1 758 65 65 SER CB C 65.864 0.300 1 759 65 65 SER HB3 H 4.526 0.030 2 760 65 65 SER HB2 H 3.918 0.030 2 761 65 65 SER C C 175.873 0.300 1 762 66 66 ASP N N 124.766 0.300 1 763 66 66 ASP H H 9.931 0.030 1 764 66 66 ASP CA C 56.256 0.300 1 765 66 66 ASP HA H 4.608 0.030 1 766 66 66 ASP CB C 43.569 0.300 1 767 66 66 ASP HB3 H 2.728 0.030 2 768 66 66 ASP HB2 H 2.199 0.030 2 769 66 66 ASP C C 174.974 0.300 1 770 67 67 CYS N N 123.358 0.300 1 771 67 67 CYS H H 8.114 0.030 1 772 67 67 CYS CA C 59.872 0.300 1 773 67 67 CYS HA H 4.558 0.030 1 774 67 67 CYS CB C 29.279 0.300 1 775 67 67 CYS HB3 H 2.794 0.030 2 776 67 67 CYS HB2 H 2.525 0.030 2 777 67 67 CYS C C 176.802 0.300 1 778 68 68 SER N N 127.359 0.300 1 779 68 68 SER H H 8.883 0.030 1 780 68 68 SER CA C 62.411 0.300 1 781 68 68 SER HA H 4.419 0.030 1 782 68 68 SER CB C 62.572 0.300 1 783 68 68 SER HB3 H 4.048 0.030 1 784 68 68 SER HB2 H 4.048 0.030 1 785 68 68 SER C C 176.352 0.300 1 786 69 69 SER N N 123.666 0.300 1 787 69 69 SER H H 9.872 0.030 1 788 69 69 SER CA C 61.551 0.300 1 789 69 69 SER HA H 4.253 0.030 1 790 69 69 SER CB C 62.582 0.300 1 791 69 69 SER HB3 H 4.031 0.030 1 792 69 69 SER HB2 H 4.031 0.030 1 793 69 69 SER C C 177.184 0.300 1 794 70 70 ALA N N 132.243 0.300 1 795 70 70 ALA H H 8.577 0.030 1 796 70 70 ALA CA C 56.643 0.300 1 797 70 70 ALA HA H 3.796 0.030 1 798 70 70 ALA CB C 20.319 0.300 1 799 70 70 ALA HB H 1.737 0.030 1 800 70 70 ALA C C 180.060 0.300 1 801 71 71 LYS N N 113.969 0.300 1 802 71 71 LYS H H 7.061 0.030 1 803 71 71 LYS CA C 57.664 0.300 1 804 71 71 LYS HA H 3.982 0.030 1 805 71 71 LYS CB C 31.681 0.300 1 806 71 71 LYS HB3 H 1.743 0.030 2 807 71 71 LYS HB2 H 1.669 0.030 2 808 71 71 LYS CG C 24.614 0.300 1 809 71 71 LYS HG3 H 1.245 0.030 2 810 71 71 LYS HG2 H 1.176 0.030 2 811 71 71 LYS CD C 28.649 0.300 1 812 71 71 LYS HD3 H 1.434 0.030 1 813 71 71 LYS HD2 H 1.434 0.030 1 814 71 71 LYS CE C 41.900 0.300 1 815 71 71 LYS HE3 H 2.652 0.030 2 816 71 71 LYS HE2 H 2.483 0.030 2 817 71 71 LYS C C 176.636 0.300 1 818 72 72 ALA N N 124.317 0.300 1 819 72 72 ALA H H 7.747 0.030 1 820 72 72 ALA CA C 50.871 0.300 1 821 72 72 ALA HA H 4.717 0.030 1 822 72 72 ALA CB C 18.464 0.300 1 823 72 72 ALA HB H 1.477 0.030 1 824 72 72 ALA C C 177.354 0.300 1 825 73 73 ARG N N 115.338 0.300 1 826 73 73 ARG H H 8.077 0.030 1 827 73 73 ARG CA C 57.792 0.300 1 828 73 73 ARG HA H 3.696 0.030 1 829 73 73 ARG CB C 26.842 0.300 1 830 73 73 ARG HB3 H 2.158 0.030 2 831 73 73 ARG HB2 H 2.044 0.030 2 832 73 73 ARG CG C 27.560 0.300 1 833 73 73 ARG HG3 H 1.536 0.030 1 834 73 73 ARG HG2 H 1.536 0.030 1 835 73 73 ARG CD C 43.471 0.300 1 836 73 73 ARG HD3 H 3.205 0.030 2 837 73 73 ARG HD2 H 3.179 0.030 2 838 73 73 ARG NE N 84.266 0.300 1 839 73 73 ARG HE H 7.302 0.030 1 840 73 73 ARG C C 174.915 0.300 1 841 74 74 GLY N N 103.428 0.300 1 842 74 74 GLY H H 8.336 0.030 1 843 74 74 GLY CA C 44.843 0.300 1 844 74 74 GLY HA3 H 4.424 0.030 2 845 74 74 GLY HA2 H 3.798 0.030 2 846 74 74 GLY C C 173.899 0.300 1 847 75 75 ASP N N 118.678 0.300 1 848 75 75 ASP H H 7.164 0.030 1 849 75 75 ASP CA C 56.026 0.300 1 850 75 75 ASP HA H 4.778 0.030 1 851 75 75 ASP CB C 42.158 0.300 1 852 75 75 ASP HB3 H 2.836 0.030 1 853 75 75 ASP HB2 H 2.836 0.030 1 854 75 75 ASP C C 175.433 0.300 1 855 76 76 LEU N N 125.756 0.300 1 856 76 76 LEU H H 8.776 0.030 1 857 76 76 LEU CA C 54.323 0.300 1 858 76 76 LEU HA H 4.472 0.030 1 859 76 76 LEU CB C 44.110 0.300 1 860 76 76 LEU HB3 H 1.449 0.030 2 861 76 76 LEU HB2 H 1.922 0.030 2 862 76 76 LEU CG C 26.085 0.300 1 863 76 76 LEU HG H 1.718 0.030 1 864 76 76 LEU CD1 C 26.266 0.300 2 865 76 76 LEU HD1 H 0.143 0.030 2 866 76 76 LEU CD2 C 22.455 0.300 2 867 76 76 LEU HD2 H 0.638 0.030 2 868 76 76 LEU C C 178.832 0.300 1 869 77 77 GLY N N 108.962 0.300 1 870 77 77 GLY H H 8.304 0.030 1 871 77 77 GLY CA C 44.696 0.300 1 872 77 77 GLY HA3 H 4.260 0.030 2 873 77 77 GLY HA2 H 3.610 0.030 2 874 77 77 GLY C C 171.122 0.300 1 875 78 78 ALA N N 119.269 0.300 1 876 78 78 ALA H H 8.124 0.030 1 877 78 78 ALA CA C 50.391 0.300 1 878 78 78 ALA HA H 5.295 0.030 1 879 78 78 ALA CB C 20.306 0.300 1 880 78 78 ALA HB H 1.140 0.030 1 881 78 78 ALA C C 179.059 0.300 1 882 79 79 PHE N N 117.759 0.300 1 883 79 79 PHE H H 8.917 0.030 1 884 79 79 PHE CA C 56.174 0.300 1 885 79 79 PHE HA H 5.075 0.030 1 886 79 79 PHE CB C 40.970 0.300 1 887 79 79 PHE HB3 H 3.172 0.030 1 888 79 79 PHE HB2 H 3.172 0.030 1 889 79 79 PHE CD1 C 134.113 0.300 1 890 79 79 PHE HD1 H 7.241 0.030 1 891 79 79 PHE CD2 C 134.113 0.300 1 892 79 79 PHE HD2 H 7.241 0.030 1 893 79 79 PHE CE1 C 129.786 0.300 1 894 79 79 PHE HE1 H 7.360 0.030 1 895 79 79 PHE CE2 C 129.786 0.300 1 896 79 79 PHE HE2 H 7.360 0.030 1 897 79 79 PHE CZ C 129.595 0.300 1 898 79 79 PHE HZ H 7.132 0.030 1 899 79 79 PHE C C 172.847 0.300 1 900 80 80 SER N N 113.863 0.300 1 901 80 80 SER H H 8.460 0.030 1 902 80 80 SER CA C 56.659 0.300 1 903 80 80 SER HA H 5.367 0.030 1 904 80 80 SER CB C 66.494 0.300 1 905 80 80 SER HB3 H 4.087 0.030 2 906 80 80 SER HB2 H 3.981 0.030 2 907 80 80 SER C C 175.104 0.300 1 908 81 81 ARG N N 121.391 0.300 1 909 81 81 ARG H H 8.902 0.030 1 910 81 81 ARG CA C 58.774 0.300 1 911 81 81 ARG HA H 3.954 0.030 1 912 81 81 ARG CB C 29.976 0.300 1 913 81 81 ARG HB3 H 1.611 0.030 2 914 81 81 ARG HB2 H 1.530 0.030 2 915 81 81 ARG CG C 28.999 0.300 1 916 81 81 ARG HG3 H 1.068 0.030 2 917 81 81 ARG HG2 H 0.632 0.030 2 918 81 81 ARG CD C 43.428 0.300 1 919 81 81 ARG HD3 H 2.721 0.030 1 920 81 81 ARG HD2 H 2.721 0.030 1 921 81 81 ARG NE N 85.341 0.300 1 922 81 81 ARG HE H 7.532 0.030 1 923 81 81 ARG C C 177.873 0.300 1 924 82 82 GLY N N 112.773 0.300 1 925 82 82 GLY H H 10.339 0.030 1 926 82 82 GLY CA C 45.304 0.300 1 927 82 82 GLY HA3 H 3.801 0.030 2 928 82 82 GLY HA2 H 4.359 0.030 2 929 82 82 GLY C C 174.596 0.300 1 930 83 83 GLN N N 119.075 0.300 1 931 83 83 GLN H H 7.886 0.030 1 932 83 83 GLN CA C 58.153 0.300 1 933 83 83 GLN HA H 4.424 0.030 1 934 83 83 GLN CB C 31.860 0.300 1 935 83 83 GLN HB3 H 2.301 0.030 2 936 83 83 GLN HB2 H 2.129 0.030 2 937 83 83 GLN CG C 34.967 0.300 1 938 83 83 GLN HG3 H 2.391 0.030 2 939 83 83 GLN HG2 H 2.323 0.030 2 940 83 83 GLN NE2 N 112.220 0.300 1 941 83 83 GLN HE22 H 7.578 0.030 2 942 83 83 GLN HE21 H 7.016 0.030 2 943 83 83 GLN C C 176.197 0.300 1 944 84 84 MET N N 118.310 0.300 1 945 84 84 MET H H 9.106 0.030 1 946 84 84 MET CA C 52.372 0.300 1 947 84 84 MET HA H 4.590 0.030 1 948 84 84 MET CB C 33.264 0.300 1 949 84 84 MET HB3 H 1.821 0.030 2 950 84 84 MET HB2 H 1.710 0.030 2 951 84 84 MET CG C 32.920 0.300 1 952 84 84 MET HG3 H 1.189 0.030 1 953 84 84 MET HG2 H 1.189 0.030 1 954 84 84 MET CE C 17.681 0.300 1 955 84 84 MET HE H 1.216 0.030 1 956 84 84 MET C C 175.635 0.300 1 957 85 85 GLN N N 118.445 0.300 1 958 85 85 GLN H H 8.478 0.030 1 959 85 85 GLN CA C 57.091 0.300 1 960 85 85 GLN HA H 4.218 0.030 1 961 85 85 GLN CB C 30.300 0.300 1 962 85 85 GLN HB3 H 2.306 0.030 2 963 85 85 GLN HB2 H 1.946 0.030 2 964 85 85 GLN CG C 35.031 0.300 1 965 85 85 GLN HG3 H 2.545 0.030 1 966 85 85 GLN HG2 H 2.545 0.030 1 967 85 85 GLN NE2 N 111.902 0.300 1 968 85 85 GLN HE22 H 7.566 0.030 2 969 85 85 GLN HE21 H 7.031 0.030 2 970 85 85 GLN C C 178.712 0.300 1 971 86 86 LYS N N 126.216 0.300 1 972 86 86 LYS H H 9.206 0.030 1 973 86 86 LYS CA C 61.255 0.300 1 974 86 86 LYS HA H 4.214 0.030 1 975 86 86 LYS CB C 30.162 0.300 1 976 86 86 LYS HB3 H 2.071 0.030 2 977 86 86 LYS HB2 H 1.958 0.030 2 978 86 86 LYS CG C 24.698 0.300 1 979 86 86 LYS HG3 H 1.527 0.030 2 980 86 86 LYS HG2 H 1.489 0.030 2 981 86 86 LYS CD C 28.570 0.300 1 982 86 86 LYS HD3 H 1.650 0.030 2 983 86 86 LYS HD2 H 1.784 0.030 2 984 86 86 LYS CE C 42.226 0.300 1 985 86 86 LYS HE3 H 3.075 0.030 1 986 86 86 LYS HE2 H 3.075 0.030 1 987 86 86 LYS C C 181.284 0.300 1 988 87 87 PRO CA C 65.818 0.300 1 989 87 87 PRO HA H 4.556 0.030 1 990 87 87 PRO CB C 31.242 0.300 1 991 87 87 PRO HB2 H 2.571 0.030 2 992 87 87 PRO HB3 H 1.816 0.030 2 993 87 87 PRO CG C 29.236 0.300 1 994 87 87 PRO HG3 H 2.264 0.030 1 995 87 87 PRO HG2 H 2.264 0.030 1 996 87 87 PRO CD C 49.973 0.300 1 997 87 87 PRO HD3 H 3.932 0.030 2 998 87 87 PRO HD2 H 3.685 0.030 2 999 87 87 PRO C C 180.162 0.300 1 1000 88 88 PHE N N 116.434 0.300 1 1001 88 88 PHE H H 6.983 0.030 1 1002 88 88 PHE CA C 60.757 0.300 1 1003 88 88 PHE HA H 3.654 0.030 1 1004 88 88 PHE CB C 40.549 0.300 1 1005 88 88 PHE HB3 H 3.380 0.030 2 1006 88 88 PHE HB2 H 2.411 0.030 2 1007 88 88 PHE CD2 C 130.320 0.300 1 1008 88 88 PHE HD2 H 6.090 0.030 1 1009 88 88 PHE CD1 C 130.320 0.300 1 1010 88 88 PHE HD1 H 6.090 0.030 1 1011 88 88 PHE CE2 C 131.751 0.300 1 1012 88 88 PHE HE2 H 7.067 0.030 1 1013 88 88 PHE CE1 C 131.751 0.300 1 1014 88 88 PHE HE1 H 7.067 0.030 1 1015 88 88 PHE CZ C 129.414 0.300 1 1016 88 88 PHE HZ H 6.634 0.030 1 1017 88 88 PHE C C 178.271 0.300 1 1018 89 89 GLU N N 123.074 0.300 1 1019 89 89 GLU H H 8.733 0.030 1 1020 89 89 GLU CA C 60.416 0.300 1 1021 89 89 GLU HA H 4.081 0.030 1 1022 89 89 GLU CB C 30.664 0.300 1 1023 89 89 GLU HB3 H 2.339 0.030 1 1024 89 89 GLU HB2 H 2.339 0.030 1 1025 89 89 GLU CG C 37.485 0.300 1 1026 89 89 GLU HG3 H 2.463 0.030 2 1027 89 89 GLU HG2 H 2.252 0.030 2 1028 89 89 GLU C C 177.544 0.300 1 1029 90 90 ASP N N 118.891 0.300 1 1030 90 90 ASP H H 9.170 0.030 1 1031 90 90 ASP CA C 57.427 0.300 1 1032 90 90 ASP HA H 4.451 0.030 1 1033 90 90 ASP CB C 39.682 0.300 1 1034 90 90 ASP HB3 H 2.677 0.030 2 1035 90 90 ASP HB2 H 2.590 0.030 2 1036 90 90 ASP C C 179.356 0.300 1 1037 91 91 ALA N N 118.995 0.300 1 1038 91 91 ALA H H 7.122 0.030 1 1039 91 91 ALA CA C 54.571 0.300 1 1040 91 91 ALA HA H 4.160 0.030 1 1041 91 91 ALA CB C 20.027 0.300 1 1042 91 91 ALA HB H 1.345 0.030 1 1043 91 91 ALA C C 179.682 0.300 1 1044 92 92 SER N N 113.894 0.300 1 1045 92 92 SER H H 7.927 0.030 1 1046 92 92 SER CA C 63.540 0.300 1 1047 92 92 SER HA H 4.047 0.030 1 1048 92 92 SER CB C 63.521 0.300 1 1049 92 92 SER HB3 H 3.847 0.030 2 1050 92 92 SER HB2 H 3.552 0.030 2 1051 92 92 SER C C 174.968 0.300 1 1052 93 93 PHE N N 115.181 0.300 1 1053 93 93 PHE H H 8.270 0.030 1 1054 93 93 PHE CA C 61.367 0.300 1 1055 93 93 PHE HA H 3.867 0.030 1 1056 93 93 PHE CB C 38.994 0.300 1 1057 93 93 PHE HB3 H 3.028 0.030 2 1058 93 93 PHE HB2 H 2.914 0.030 2 1059 93 93 PHE CD2 C 131.566 0.300 1 1060 93 93 PHE HD2 H 7.460 0.030 1 1061 93 93 PHE CD1 C 131.566 0.300 1 1062 93 93 PHE HD1 H 7.460 0.030 1 1063 93 93 PHE CE2 C 131.047 0.300 1 1064 93 93 PHE HE2 H 7.080 0.030 1 1065 93 93 PHE CE1 C 131.047 0.300 1 1066 93 93 PHE HE1 H 7.080 0.030 1 1067 93 93 PHE CZ C 129.647 0.300 1 1068 93 93 PHE HZ H 7.135 0.030 1 1069 93 93 PHE C C 175.890 0.300 1 1070 94 94 ALA N N 119.036 0.300 1 1071 94 94 ALA H H 6.974 0.030 1 1072 94 94 ALA CA C 52.131 0.300 1 1073 94 94 ALA HA H 4.429 0.030 1 1074 94 94 ALA CB C 19.674 0.300 1 1075 94 94 ALA HB H 1.480 0.030 1 1076 94 94 ALA C C 177.980 0.300 1 1077 95 95 LEU N N 120.074 0.300 1 1078 95 95 LEU H H 6.944 0.030 1 1079 95 95 LEU CA C 54.681 0.300 1 1080 95 95 LEU HA H 4.251 0.030 1 1081 95 95 LEU CB C 43.027 0.300 1 1082 95 95 LEU HB3 H 1.761 0.030 2 1083 95 95 LEU HB2 H 1.506 0.030 2 1084 95 95 LEU CG C 25.658 0.300 1 1085 95 95 LEU HG H 2.102 0.030 1 1086 95 95 LEU CD1 C 26.317 0.300 2 1087 95 95 LEU HD1 H 0.798 0.030 2 1088 95 95 LEU CD2 C 22.172 0.300 2 1089 95 95 LEU HD2 H 0.542 0.030 2 1090 95 95 LEU C C 177.924 0.300 1 1091 96 96 ARG N N 122.084 0.300 1 1092 96 96 ARG H H 8.846 0.030 1 1093 96 96 ARG CA C 55.122 0.300 1 1094 96 96 ARG HA H 4.365 0.030 1 1095 96 96 ARG CB C 30.903 0.300 1 1096 96 96 ARG HB3 H 1.886 0.030 2 1097 96 96 ARG HB2 H 1.570 0.030 2 1098 96 96 ARG CG C 27.883 0.300 1 1099 96 96 ARG HG3 H 1.715 0.030 1 1100 96 96 ARG HG2 H 1.715 0.030 1 1101 96 96 ARG CD C 43.101 0.300 1 1102 96 96 ARG HD3 H 3.183 0.030 1 1103 96 96 ARG HD2 H 3.183 0.030 1 1104 96 96 ARG NE N 84.857 0.300 1 1105 96 96 ARG HE H 7.227 0.030 1 1106 96 96 ARG C C 177.047 0.300 1 1107 97 97 THR N N 117.198 0.300 1 1108 97 97 THR H H 8.532 0.030 1 1109 97 97 THR CA C 66.409 0.300 1 1110 97 97 THR HA H 3.212 0.030 1 1111 97 97 THR CB C 67.535 0.300 1 1112 97 97 THR HB H 3.874 0.030 1 1113 97 97 THR CG2 C 22.813 0.300 1 1114 97 97 THR HG2 H 0.988 0.030 1 1115 97 97 THR C C 175.838 0.300 1 1116 98 98 GLY N N 115.762 0.300 1 1117 98 98 GLY H H 8.926 0.030 1 1118 98 98 GLY CA C 45.135 0.300 1 1119 98 98 GLY HA3 H 4.221 0.030 2 1120 98 98 GLY HA2 H 3.661 0.030 2 1121 98 98 GLY C C 173.235 0.300 1 1122 99 99 GLU N N 122.137 0.300 1 1123 99 99 GLU H H 8.170 0.030 1 1124 99 99 GLU CA C 55.664 0.300 1 1125 99 99 GLU HA H 4.325 0.030 1 1126 99 99 GLU CB C 32.350 0.300 1 1127 99 99 GLU HB3 H 2.213 0.030 2 1128 99 99 GLU HB2 H 1.931 0.030 2 1129 99 99 GLU CG C 36.924 0.300 1 1130 99 99 GLU HG3 H 2.238 0.030 1 1131 99 99 GLU HG2 H 2.238 0.030 1 1132 99 99 GLU C C 173.060 0.300 1 1133 100 100 MET N N 122.961 0.300 1 1134 100 100 MET H H 8.238 0.030 1 1135 100 100 MET CA C 52.920 0.300 1 1136 100 100 MET HA H 5.660 0.030 1 1137 100 100 MET CB C 37.611 0.300 1 1138 100 100 MET HB3 H 2.161 0.030 2 1139 100 100 MET HB2 H 1.799 0.030 2 1140 100 100 MET CG C 31.615 0.300 1 1141 100 100 MET HG3 H 3.042 0.030 2 1142 100 100 MET HG2 H 2.339 0.030 2 1143 100 100 MET CE C 17.119 0.300 1 1144 100 100 MET HE H 2.224 0.030 1 1145 100 100 MET C C 176.439 0.300 1 1146 101 101 SER N N 123.645 0.300 1 1147 101 101 SER H H 9.708 0.030 1 1148 101 101 SER CA C 59.175 0.300 1 1149 101 101 SER HA H 4.404 0.030 1 1150 101 101 SER CB C 65.317 0.300 1 1151 101 101 SER HB3 H 4.378 0.030 2 1152 101 101 SER HB2 H 3.707 0.030 2 1153 101 101 SER C C 174.749 0.300 1 1154 102 102 GLY N N 103.176 0.300 1 1155 102 102 GLY H H 7.779 0.030 1 1156 102 102 GLY CA C 44.580 0.300 1 1157 102 102 GLY HA3 H 4.489 0.030 2 1158 102 102 GLY HA2 H 3.894 0.030 2 1159 103 103 PRO CA C 63.812 0.300 1 1160 103 103 PRO HA H 4.344 0.030 1 1161 103 103 PRO CB C 31.625 0.300 1 1162 103 103 PRO HB2 H 1.730 0.030 2 1163 103 103 PRO HB3 H 1.663 0.030 2 1164 103 103 PRO CG C 28.178 0.300 1 1165 103 103 PRO HG3 H 2.263 0.030 2 1166 103 103 PRO HG2 H 1.775 0.030 2 1167 103 103 PRO CD C 49.126 0.300 1 1168 103 103 PRO HD3 H 3.595 0.030 2 1169 103 103 PRO HD2 H 3.546 0.030 2 1170 103 103 PRO C C 177.147 0.300 1 1171 104 104 VAL N N 127.417 0.300 1 1172 104 104 VAL H H 9.214 0.030 1 1173 104 104 VAL CA C 61.693 0.300 1 1174 104 104 VAL HA H 4.333 0.030 1 1175 104 104 VAL CB C 35.321 0.300 1 1176 104 104 VAL HB H 1.764 0.030 1 1177 104 104 VAL CG1 C 20.557 0.300 2 1178 104 104 VAL HG1 H 0.700 0.030 2 1179 104 104 VAL CG2 C 20.990 0.300 2 1180 104 104 VAL HG2 H 0.930 0.030 2 1181 104 104 VAL C C 174.890 0.300 1 1182 105 105 PHE N N 127.920 0.300 1 1183 105 105 PHE H H 9.105 0.030 1 1184 105 105 PHE CA C 57.920 0.300 1 1185 105 105 PHE HA H 5.100 0.030 1 1186 105 105 PHE CB C 39.892 0.300 1 1187 105 105 PHE HB3 H 3.119 0.030 1 1188 105 105 PHE HB2 H 3.119 0.030 1 1189 105 105 PHE CD1 C 132.474 0.300 1 1190 105 105 PHE HD1 H 7.436 0.030 1 1191 105 105 PHE CD2 C 132.474 0.300 1 1192 105 105 PHE HD2 H 7.436 0.030 1 1193 105 105 PHE CE1 C 131.003 0.300 1 1194 105 105 PHE HE1 H 7.248 0.030 1 1195 105 105 PHE CE2 C 131.003 0.300 1 1196 105 105 PHE HE2 H 7.248 0.030 1 1197 105 105 PHE CZ C 129.794 0.300 1 1198 105 105 PHE HZ H 7.323 0.030 1 1199 105 105 PHE C C 175.955 0.300 1 1200 106 106 THR N N 112.846 0.300 1 1201 106 106 THR H H 9.073 0.030 1 1202 106 106 THR CA C 60.649 0.300 1 1203 106 106 THR HA H 4.984 0.030 1 1204 106 106 THR CB C 72.357 0.300 1 1205 106 106 THR HB H 4.843 0.030 1 1206 106 106 THR CG2 C 21.363 0.300 1 1207 106 106 THR HG2 H 1.227 0.030 1 1208 106 106 THR C C 175.571 0.300 1 1209 107 107 ASP N N 117.928 0.300 1 1210 107 107 ASP H H 8.982 0.030 1 1211 107 107 ASP CA C 56.360 0.300 1 1212 107 107 ASP HA H 4.681 0.030 1 1213 107 107 ASP CB C 40.548 0.300 1 1214 107 107 ASP HB3 H 2.813 0.030 1 1215 107 107 ASP HB2 H 2.813 0.030 1 1216 107 107 ASP C C 178.583 0.300 1 1217 108 108 SER N N 114.711 0.300 1 1218 108 108 SER H H 9.089 0.030 1 1219 108 108 SER CA C 61.309 0.300 1 1220 108 108 SER HA H 4.685 0.030 1 1221 108 108 SER CB C 63.462 0.300 1 1222 108 108 SER HB3 H 3.917 0.030 1 1223 108 108 SER HB2 H 3.917 0.030 1 1224 108 108 SER C C 175.743 0.300 1 1225 109 109 GLY N N 109.955 0.300 1 1226 109 109 GLY H H 7.663 0.030 1 1227 109 109 GLY CA C 45.465 0.300 1 1228 109 109 GLY HA3 H 3.945 0.030 2 1229 109 109 GLY HA2 H 3.477 0.030 2 1230 109 109 GLY C C 168.995 0.300 1 1231 110 110 ILE N N 123.299 0.300 1 1232 110 110 ILE H H 8.317 0.030 1 1233 110 110 ILE CA C 60.083 0.300 1 1234 110 110 ILE HA H 5.055 0.030 1 1235 110 110 ILE CB C 39.321 0.300 1 1236 110 110 ILE HB H 1.501 0.030 1 1237 110 110 ILE CG1 C 26.814 0.300 1 1238 110 110 ILE HG13 H 1.636 0.030 2 1239 110 110 ILE HG12 H 0.868 0.030 2 1240 110 110 ILE CG2 C 18.254 0.300 1 1241 110 110 ILE HG2 H 0.448 0.030 1 1242 110 110 ILE CD1 C 15.552 0.300 1 1243 110 110 ILE HD1 H 0.773 0.030 1 1244 110 110 ILE C C 173.858 0.300 1 1245 111 111 HIS N N 124.420 0.300 1 1246 111 111 HIS H H 9.926 0.030 1 1247 111 111 HIS CA C 53.890 0.300 1 1248 111 111 HIS HA H 6.017 0.030 1 1249 111 111 HIS CB C 32.212 0.300 1 1250 111 111 HIS HB3 H 3.143 0.030 2 1251 111 111 HIS HB2 H 2.931 0.030 2 1252 111 111 HIS CD2 C 130.304 0.300 1 1253 111 111 HIS HD2 H 7.177 0.030 1 1254 111 111 HIS CE1 C 136.478 0.300 1 1255 111 111 HIS HE1 H 7.927 0.030 1 1256 111 111 HIS C C 176.977 0.300 1 1257 112 112 ILE N N 115.821 0.300 1 1258 112 112 ILE H H 8.538 0.030 1 1259 112 112 ILE CA C 62.467 0.300 1 1260 112 112 ILE HA H 4.175 0.030 1 1261 112 112 ILE CB C 41.676 0.300 1 1262 112 112 ILE HB H 1.770 0.030 1 1263 112 112 ILE CG1 C 26.888 0.300 1 1264 112 112 ILE HG13 H 1.870 0.030 2 1265 112 112 ILE HG12 H 0.981 0.030 2 1266 112 112 ILE CG2 C 19.308 0.300 1 1267 112 112 ILE HG2 H 1.058 0.030 1 1268 112 112 ILE CD1 C 14.792 0.300 1 1269 112 112 ILE HD1 H 1.002 0.030 1 1270 112 112 ILE C C 175.400 0.300 1 1271 113 113 ILE N N 125.614 0.300 1 1272 113 113 ILE H H 8.812 0.030 1 1273 113 113 ILE CA C 61.047 0.300 1 1274 113 113 ILE HA H 4.701 0.030 1 1275 113 113 ILE CB C 41.810 0.300 1 1276 113 113 ILE HB H 1.293 0.030 1 1277 113 113 ILE CG1 C 27.675 0.300 1 1278 113 113 ILE HG13 H 1.360 0.030 2 1279 113 113 ILE HG12 H 0.537 0.030 2 1280 113 113 ILE CG2 C 18.120 0.300 1 1281 113 113 ILE HG2 H 0.739 0.030 1 1282 113 113 ILE CD1 C 14.900 0.300 1 1283 113 113 ILE HD1 H -0.075 0.030 1 1284 113 113 ILE C C 172.715 0.300 1 1285 114 114 LEU N N 128.804 0.300 1 1286 114 114 LEU H H 8.818 0.030 1 1287 114 114 LEU CA C 53.004 0.300 1 1288 114 114 LEU HA H 4.836 0.030 1 1289 114 114 LEU CB C 45.523 0.300 1 1290 114 114 LEU HB3 H 0.788 0.030 2 1291 114 114 LEU HB2 H 0.003 0.030 2 1292 114 114 LEU CG C 27.035 0.300 1 1293 114 114 LEU HG H 0.852 0.030 1 1294 114 114 LEU CD1 C 22.689 0.300 2 1295 114 114 LEU HD1 H 0.455 0.030 2 1296 114 114 LEU CD2 C 25.847 0.300 2 1297 114 114 LEU HD2 H 0.329 0.030 2 1298 114 114 LEU C C 175.493 0.300 1 1299 115 115 ARG N N 127.424 0.300 1 1300 115 115 ARG H H 8.102 0.030 1 1301 115 115 ARG CA C 56.566 0.300 1 1302 115 115 ARG HA H 5.113 0.030 1 1303 115 115 ARG CB C 29.988 0.300 1 1304 115 115 ARG HB3 H 2.052 0.030 2 1305 115 115 ARG HB2 H 1.928 0.030 2 1306 115 115 ARG CG C 29.727 0.300 1 1307 115 115 ARG HG3 H 1.617 0.030 2 1308 115 115 ARG HG2 H 1.142 0.030 2 1309 115 115 ARG CD C 43.571 0.300 1 1310 115 115 ARG HD3 H 2.860 0.030 2 1311 115 115 ARG HD2 H 2.409 0.030 2 1312 115 115 ARG NE N 88.198 0.300 1 1313 115 115 ARG HE H 7.755 0.030 1 1314 115 115 ARG C C 176.260 0.300 1 1315 116 116 THR N N 121.042 0.300 1 1316 116 116 THR H H 9.083 0.030 1 1317 116 116 THR CA C 62.136 0.300 1 1318 116 116 THR HA H 4.387 0.030 1 1319 116 116 THR CB C 69.538 0.300 1 1320 116 116 THR HB H 4.180 0.030 1 1321 116 116 THR CG2 C 21.867 0.300 1 1322 116 116 THR HG2 H 1.022 0.030 1 1323 116 116 THR C C 175.461 0.300 1 1324 117 117 GLU N N 126.285 0.300 1 1325 117 117 GLU H H 7.979 0.030 1 1326 117 117 GLU CA C 58.302 0.300 1 1327 117 117 GLU HA H 4.091 0.030 1 1328 117 117 GLU CB C 33.546 0.300 1 1329 117 117 GLU HB3 H 1.954 0.030 2 1330 117 117 GLU HB2 H 1.744 0.030 2 1331 117 117 GLU CG C 36.843 0.300 1 1332 117 117 GLU HG3 H 2.353 0.030 2 1333 117 117 GLU HG2 H 2.154 0.030 2 1334 117 117 GLU C C 181.315 0.300 1 stop_ save_