data_11569 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical Shift Assignments for MIP and MDM2 in bound state ; _BMRB_accession_number 11569 _BMRB_flat_file_name bmr11569.str _Entry_type original _Submission_date 2014-06-03 _Accession_date 2014-06-04 _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 Nagata Takashi . . 2 Shirakawa Kie . . 3 Kobayashi Naohiro . . 4 Shiheido Hidekazu . . 5 Horisawa Kenichi . . 6 Katahira Masato . . 7 Doi Nobuhide . . 8 Yanagawa Hiroshi . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 721 "13C chemical shifts" 575 "15N chemical shifts" 115 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-06-02 original BMRB . stop_ _Original_release_date 2015-06-02 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural Basis for Inhibition of the MDM2:p53 Interaction by an Optimized MDM2-Binding Peptide Selected with mRNA Display ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25275651 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nagata Takashi . . 2 Shirakawa Kie . . 3 Kobayashi Naohiro . . 4 Shiheido Hidekazu . . 5 Horisawa Kenichi . . 6 Katahira Masato . . 7 Doi Nobuhide . . 8 Yanagawa Hiroshi . . stop_ _Journal_abbreviation 'Plos One' _Journal_volume 9 _Journal_issue . _Journal_ISSN 1932-6203 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e109163 _Page_last e109163 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name MIP-MDM2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $MIP-MDM2 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_MIP-MDM2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MIP-MDM2 _Molecular_mass 15031.517 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 131 _Mol_residue_sequence ; MPRFWEYWLRLMEGGGENLY FQGMSVPTDGAVTTSQIPAS EQETLVRPKPLLLKLLKSVG AQKDTYTMKEVLFYLGQYIM TKRLYDEKQQHIVYCSNDLL GDLFGVPSFSVKEHRKIYTM MASMTGGQQMG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -11 MET 2 -10 PRO 3 -9 ARG 4 -8 PHE 5 -7 TRP 6 -6 GLU 7 -5 TYR 8 -4 TRP 9 -3 LEU 10 -2 ARG 11 -1 LEU 12 0 MET 13 1 GLU 14 2 GLY 15 3 GLY 16 4 GLY 17 5 GLU 18 6 ASN 19 7 LEU 20 8 TYR 21 9 PHE 22 10 GLN 23 11 GLY 24 12 MET 25 13 SER 26 14 VAL 27 15 PRO 28 16 THR 29 17 ASP 30 18 GLY 31 19 ALA 32 20 VAL 33 21 THR 34 22 THR 35 23 SER 36 24 GLN 37 25 ILE 38 26 PRO 39 27 ALA 40 28 SER 41 29 GLU 42 30 GLN 43 31 GLU 44 32 THR 45 33 LEU 46 34 VAL 47 35 ARG 48 36 PRO 49 37 LYS 50 38 PRO 51 39 LEU 52 40 LEU 53 41 LEU 54 42 LYS 55 43 LEU 56 44 LEU 57 45 LYS 58 46 SER 59 47 VAL 60 48 GLY 61 49 ALA 62 50 GLN 63 51 LYS 64 52 ASP 65 53 THR 66 54 TYR 67 55 THR 68 56 MET 69 57 LYS 70 58 GLU 71 59 VAL 72 60 LEU 73 61 PHE 74 62 TYR 75 63 LEU 76 64 GLY 77 65 GLN 78 66 TYR 79 67 ILE 80 68 MET 81 69 THR 82 70 LYS 83 71 ARG 84 72 LEU 85 73 TYR 86 74 ASP 87 75 GLU 88 76 LYS 89 77 GLN 90 78 GLN 91 79 HIS 92 80 ILE 93 81 VAL 94 82 TYR 95 83 CYS 96 84 SER 97 85 ASN 98 86 ASP 99 87 LEU 100 88 LEU 101 89 GLY 102 90 ASP 103 91 LEU 104 92 PHE 105 93 GLY 106 94 VAL 107 95 PRO 108 96 SER 109 97 PHE 110 98 SER 111 99 VAL 112 100 LYS 113 101 GLU 114 102 HIS 115 103 ARG 116 104 LYS 117 105 ILE 118 106 TYR 119 107 THR 120 108 MET 121 109 MET 122 110 ALA 123 111 SER 124 112 MET 125 113 THR 126 114 GLY 127 115 GLY 128 116 GLN 129 117 GLN 130 118 MET 131 119 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-05 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 18755 entity_1 75.57 124 96.97 97.98 7.36e-61 BMRB 18876 entity_1 75.57 107 97.98 98.99 1.09e-63 BMRB 2410 "N-terminal domain of the human murine double minute clone 2 protein" 75.57 119 97.98 98.99 5.80e-64 PDB 1RV1 "Crystal Structure Of Human Mdm2 With An Imidazoline Inhibitor" 60.31 85 97.47 98.73 2.25e-47 PDB 1T4E "Structure Of Human Mdm2 In Complex With A Benzodiazepine Inhibitor" 66.41 96 98.85 100.00 8.38e-55 PDB 1T4F "Structure Of Human Mdm2 In Complex With An Optimized P53 Peptide" 66.41 110 98.85 100.00 3.73e-55 PDB 1YCR "Mdm2 Bound To The Transactivation Domain Of P53" 66.41 109 98.85 100.00 3.04e-55 PDB 1Z1M "Nmr Structure Of Unliganded Mdm2" 75.57 119 97.98 98.99 5.80e-64 PDB 2AXI "Hdm2 In Complex With A Beta-hairpin" 66.41 115 98.85 100.00 3.00e-55 PDB 2GV2 "Mdm2 In Complex With An 8-Mer P53 Peptide Analogue" 66.41 110 98.85 100.00 3.73e-55 PDB 2LZG "Nmr Structure Of Mdm2 (6-125) With Pip-1" 75.57 125 97.98 98.99 6.14e-64 PDB 2M86 "Solution Structure Of Hdm2 With Engineered Cyclotide" 66.41 129 98.85 100.00 4.86e-55 PDB 2MPS "Structure Of Complex Of Mdm2(3-109) And P73 Tad(10-25)" 75.57 107 97.98 98.99 1.09e-63 PDB 2RUH "Chemical Shift Assignments For Mip And Mdm2 In Bound State" 100.00 131 100.00 100.00 3.51e-91 PDB 3EQS "Crystal Structure Of Human Mdm2 In Complex With A 12-Mer Peptide Inhibitor" 60.31 85 98.73 100.00 1.79e-48 PDB 3G03 "Structure Of Human Mdm2 In Complex With High Affinity Peptide" 65.65 109 98.84 100.00 1.66e-54 PDB 3IUX "Crystal Structure Of Human Mdm2 In Complex With A Potent Miniature Protein Inhibitor (18-Residues)" 60.31 85 98.73 100.00 1.79e-48 PDB 3IWY "Crystal Structure Of Human Mdm2 Complexed With D-peptide (12 Residues)" 60.31 85 98.73 100.00 1.79e-48 PDB 3JZK "Crystal Structure Of Mdm2 With Chromenotriazolopyrimidine 1" 66.41 96 98.85 100.00 8.38e-55 PDB 3JZR "Human Mdm2 Liganded With A 12mer Peptide Inhibitor (Pdi6w)" 66.41 110 98.85 100.00 3.73e-55 PDB 3JZS "Human Mdm2 Liganded With A 12mer Peptide Inhibitor (Pdiq)" 61.07 86 98.75 100.00 2.97e-49 PDB 3LBK "Structure Of Human Mdm2 Protein In Complex With A Small Molecule Inhibitor" 65.65 95 97.67 98.84 3.91e-53 PDB 3LBL "Structure Of Human Mdm2 Protein In Complex With Mi-63-Analog" 65.65 95 98.84 100.00 3.46e-54 PDB 3LNJ "Crystal Structure Of Human Mdm2 In Complex With D-Peptide Inhibitor (Dpmi-Alpha)" 60.31 85 98.73 100.00 1.79e-48 PDB 3LNZ "Crystal Structure Of Human Mdm2 With A 12-Mer Peptide Inhibitor Pmi (N8a Mutant)" 60.31 85 98.73 100.00 1.79e-48 PDB 3TJ2 "Structure Of A Novel Submicromolar Mdm2 Inhibitor" 65.65 95 98.84 100.00 3.46e-54 PDB 3TPX "Crystal Structure Of Human Mdm2 In Complex With A Trifluoromethylated D-peptide Inhibitor" 60.31 85 98.73 100.00 1.79e-48 PDB 3TU1 "Exhaustive Fluorine Scanning Towards Potent P53-Mdm2 Antagonist" 65.65 108 98.84 100.00 1.68e-54 PDB 3V3B "Structure Of The Stapled P53 Peptide Bound To Mdm2" 61.07 88 98.75 100.00 2.95e-49 PDB 3VBG "Structure Of Hdm2 With Dimer Inducing Indolyl Hydantoin Ro-2443" 60.31 85 97.47 98.73 2.25e-47 PDB 3VZV "Crystal Structure Of Human Mdm2 With A Dihydroimidazothiazole Inhibitor" 60.31 87 97.47 98.73 2.60e-47 PDB 3W69 "Crystal Structure Of Human Mdm2 With A Dihydroimidazothiazole Inhibitor" 60.31 87 97.47 98.73 2.60e-47 PDB 4DIJ "The Central Valine Concept Provides An Entry In A New Class Of Non Peptide Inhibitors Of The P53-Mdm2 Interaction" 66.41 96 97.70 98.85 1.10e-53 PDB 4ERE "Crystal Structure Of Mdm2 (17-111) In Complex With Compound 23" 66.41 96 98.85 100.00 8.38e-55 PDB 4ERF "Crystal Structure Of Mdm2 (17-111) In Complex With Compound 29 (Am- 8553)" 66.41 96 98.85 100.00 8.38e-55 PDB 4HBM "Ordering Of The N Terminus Of Human Mdm2 By Small Molecule Inhibitors" 74.81 120 98.98 100.00 9.05e-64 PDB 4JV7 "Co-crystal Structure Of Mdm2 With Inhibitor (2s,5r,6s)-2-benzyl-5,6- Bis(4-bromophenyl)-4-methylmorpholin-3-one" 65.65 96 98.84 100.00 3.72e-54 PDB 4JV9 "Co-crystal Structure Of Mdm2 With Inhibitor (2s,5r,6s)-2-benzyl-5,6- Bis(4-chlorophenyl)-4-methylmorpholin-3-one" 65.65 96 98.84 100.00 3.72e-54 PDB 4JVE "Co-crystal Structure Of Mdm2 With Inhibitor (2r,3e)-2-[(2s,3r,6s)-2,3- Bis(4-chlorophenyl)-6-(4-fluorobenzyl)-5-oxomorpholin-4-" 65.65 96 98.84 100.00 3.72e-54 PDB 4JVR "Co-crystal Structure Of Mdm2 With Inhibitor (2's,3r,4's,5'r)-n-(2- Aminoethyl)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2- D" 65.65 96 98.84 100.00 3.72e-54 PDB 4JWR "Co-crystal Structure Of Mdm2 With Inhibitor {(2s,5r,6s)-6-(3- Chlorophenyl)-5-(4-chlorophenyl)-4-[(2s)-1-hydroxybutan-2-yl]-3- " 66.41 95 98.85 100.00 6.54e-55 PDB 4MDN "Structure Of A Novel Submicromolar Mdm2 Inhibitor" 65.65 94 98.84 100.00 3.62e-54 PDB 4MDQ "Structure Of A Novel Submicromolar Mdm2 Inhibitor" 60.31 86 98.73 100.00 1.55e-48 PDB 4OAS "Co-crystal Structure Of Mdm2 (17-111) In Complex With Compound 25" 66.41 96 98.85 100.00 8.38e-55 PDB 4OBA "Co-crystal Structure Of Mdm2 With Inhibitor Compound 4" 66.41 96 98.85 100.00 8.38e-55 PDB 4OCC "Co-crystal Structure Of Mdm2(17-111) In Complex With Compound 48" 66.41 96 98.85 100.00 8.38e-55 PDB 4ODE "Co-crystal Structure Of Mdm2 With Inhibitor Compound 4" 74.81 105 98.98 100.00 1.88e-63 PDB 4ODF "Co-crystal Structure Of Mdm2 With Inhibitor Compound 47" 74.81 105 98.98 100.00 1.88e-63 PDB 4OGN "Co-crystal Structure Of Mdm2 With Inhbitor Compound 3" 74.81 105 98.98 100.00 1.88e-63 PDB 4OGT "Co-crystal Structure Of Mdm2 With Inhbitor Compound 46" 74.81 105 98.98 100.00 1.88e-63 PDB 4OGV "Co-crystal Structure Of Mdm2 With Inhibitor Compound 49" 66.41 95 98.85 100.00 6.54e-55 PDB 4OQ3 "Tetra-substituted Imidazoles As A New Class Of Inhibitors Of The P53- Mdm2 Interaction" 66.41 96 97.70 98.85 1.10e-53 PDB 4QO4 "Co-crystal Structure Of Mdm2 (17-111) With Compound 16, {(3r,5r,6s)-5- (3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1s)-1-(6-cyclopr" 66.41 96 98.85 100.00 8.38e-55 PDB 4QOC "Crystal Structure Of Compound 16 Bound To Mdm2(17-111), {(3r,5r,6s)-5- (3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1s)-1-cyclopropy" 66.41 96 98.85 100.00 8.38e-55 PDB 4UMN "Structure Of A Stapled Peptide Antagonist Bound To Nutlin- Resistant Mdm2" 74.81 120 97.96 98.98 5.17e-63 PDB 4WT2 "Co-crystal Structure Of Mdm2 In Complex With Am-7209" 74.81 105 98.98 100.00 1.88e-63 PDB 4ZYC "Discovery Of Dihydroisoquinolinone Derivatives As Novel Inhibitors Of The P53-mdm2 Interaction With A Distinct Binding Mode: Hd" 66.41 96 97.70 98.85 1.10e-53 PDB 4ZYF "Discovery Of Nvp-cgm097 - A Highly Potent And Selective Mdm2 Inhibitor Undergoing Phase 1 Clinical Trials In P53wt Tumors: Hdm2" 66.41 96 98.85 100.00 8.38e-55 PDB 4ZYI "Discovery Of Nvp-cgm097 - A Highly Potent And Selective Mdm2 Inhibitor Undergoing Phase 1 Clinical Trials In P53wt Tumors: Hdm2" 66.41 96 98.85 100.00 8.38e-55 DBJ BAF83030 "unnamed protein product [Homo sapiens]" 74.81 491 98.98 100.00 1.55e-60 DBJ BAJ17752 "Mdm2 p53 binding protein homolog [synthetic construct]" 74.81 497 98.98 100.00 1.94e-60 EMBL CAA78055 "p53 associated [Homo sapiens]" 74.81 491 98.98 100.00 1.55e-60 EMBL CAD23251 "MDM2 isoform KB9 [Homo sapiens]" 75.57 243 97.98 98.99 1.20e-62 EMBL CAD36959 "p53-binding protein [Homo sapiens]" 75.57 166 97.98 98.99 6.68e-63 EMBL CAH89564 "hypothetical protein [Pongo abelii]" 74.81 497 98.98 100.00 2.16e-60 EMBL CAP16708 "MDM2 protein [Homo sapiens]" 74.81 413 98.98 100.00 1.41e-61 GB AAA60568 "p53 associated [Homo sapiens]" 74.81 491 98.98 100.00 1.55e-60 GB AAI48523 "Mdm2 p53 binding protein homolog (mouse), partial [synthetic construct]" 74.81 497 98.98 100.00 1.94e-60 GB AAI52385 "MDM2 protein, partial [Homo sapiens]" 74.81 490 98.98 100.00 1.26e-60 GB AAI52391 "MDM2 protein, partial [Homo sapiens]" 74.81 490 98.98 100.00 1.26e-60 GB AAI53118 "Mdm2 p53 binding protein homolog (mouse) [synthetic construct]" 74.81 497 98.98 100.00 1.94e-60 PRF 1814460A "p53-associated protein" 74.81 491 98.98 100.00 1.55e-60 REF NP_001124685 "E3 ubiquitin-protein ligase Mdm2 [Pongo abelii]" 74.81 497 98.98 100.00 2.16e-60 REF NP_001138809 "E3 ubiquitin-protein ligase Mdm2 isoform g [Homo sapiens]" 74.81 444 98.98 100.00 3.74e-61 REF NP_001138811 "E3 ubiquitin-protein ligase Mdm2 isoform h [Homo sapiens]" 74.81 442 98.98 100.00 6.43e-61 REF NP_001253331 "E3 ubiquitin-protein ligase Mdm2 [Macaca mulatta]" 74.81 497 98.98 100.00 1.45e-60 REF NP_002383 "E3 ubiquitin-protein ligase Mdm2 isoform a [Homo sapiens]" 74.81 497 98.98 100.00 1.94e-60 SP Q00987 "RecName: Full=E3 ubiquitin-protein ligase Mdm2; AltName: Full=Double minute 2 protein; Short=Hdm2; AltName: Full=Oncoprotein Md" 74.81 491 98.98 100.00 1.55e-60 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $MIP-MDM2 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 _Details $MIP-MDM2 'recombinant technology' 'E. coli' Escherichia coli . pET15b 'Protein expresses as HAT-GB1-(Thrombin cleavage site)-MIP-(TEV cleavage site)-MDM2-T7tag fusion.' 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 $MIP-MDM2 300 uM '[U-100% 13C; U-100% 15N]' TRIS 20 mM 'natural abundance' 'sodium chloride' 300 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Saveframe_category software _Name AMBER _Version 12 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0.14 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_Kujira _Saveframe_category software _Name Kujira _Version 0.984 loop_ _Vendor _Address _Electronic_address 'Naohiro Kobayashi' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 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_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CHIMERA _Saveframe_category software _Name CHIMERA _Version . loop_ _Vendor _Address _Electronic_address UCSF . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _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_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _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' 160 . mM pH 7.6 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' 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 entity _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 4 4 PHE HD1 H 7.127 0.030 1 2 4 4 PHE HD2 H 7.127 0.030 1 3 4 4 PHE HE1 H 6.431 0.030 1 4 4 4 PHE HE2 H 6.431 0.030 1 5 4 4 PHE CD1 C 130.640 0.300 1 6 4 4 PHE CD2 C 130.640 0.300 1 7 4 4 PHE CE1 C 130.493 0.300 1 8 4 4 PHE CE2 C 130.493 0.300 1 9 5 5 TRP H H 7.486 0.030 1 10 5 5 TRP HA H 4.123 0.030 1 11 5 5 TRP HB2 H 3.119 0.030 2 12 5 5 TRP HB3 H 3.564 0.030 2 13 5 5 TRP HD1 H 7.215 0.030 1 14 5 5 TRP HE1 H 10.284 0.030 1 15 5 5 TRP HE3 H 7.488 0.030 1 16 5 5 TRP HZ2 H 7.616 0.030 1 17 5 5 TRP HZ3 H 6.423 0.030 1 18 5 5 TRP HH2 H 6.902 0.030 1 19 5 5 TRP C C 176.840 0.300 1 20 5 5 TRP CA C 59.016 0.300 1 21 5 5 TRP CB C 30.083 0.300 1 22 5 5 TRP CD1 C 127.404 0.300 1 23 5 5 TRP CE3 C 121.093 0.300 1 24 5 5 TRP CZ2 C 114.561 0.300 1 25 5 5 TRP CZ3 C 120.914 0.300 1 26 5 5 TRP CH2 C 122.578 0.300 1 27 5 5 TRP NE1 N 128.684 0.300 1 28 6 6 GLU H H 7.140 0.030 1 29 6 6 GLU HA H 3.796 0.030 1 30 6 6 GLU HB2 H 1.838 0.030 2 31 6 6 GLU HB3 H 2.088 0.030 2 32 6 6 GLU HG2 H 2.089 0.030 2 33 6 6 GLU HG3 H 2.201 0.030 2 34 6 6 GLU C C 180.214 0.300 1 35 6 6 GLU CA C 59.571 0.300 1 36 6 6 GLU CB C 29.046 0.300 1 37 6 6 GLU CG C 36.639 0.300 1 38 6 6 GLU N N 115.786 0.300 1 39 7 7 TYR H H 7.396 0.030 1 40 7 7 TYR HA H 4.063 0.030 1 41 7 7 TYR HB2 H 2.811 0.030 2 42 7 7 TYR HB3 H 2.925 0.030 2 43 7 7 TYR HD1 H 6.970 0.030 1 44 7 7 TYR HD2 H 6.970 0.030 1 45 7 7 TYR HE1 H 6.682 0.030 1 46 7 7 TYR HE2 H 6.682 0.030 1 47 7 7 TYR C C 179.030 0.300 1 48 7 7 TYR CA C 61.710 0.300 1 49 7 7 TYR CB C 37.303 0.300 1 50 7 7 TYR CD1 C 132.500 0.300 1 51 7 7 TYR CD2 C 132.500 0.300 1 52 7 7 TYR CE1 C 118.792 0.300 1 53 7 7 TYR CE2 C 118.792 0.300 1 54 7 7 TYR N N 116.354 0.300 1 55 8 8 TRP H H 8.677 0.030 1 56 8 8 TRP HA H 3.515 0.030 1 57 8 8 TRP HB2 H 2.192 0.030 1 58 8 8 TRP HB3 H 2.192 0.030 1 59 8 8 TRP HD1 H 6.222 0.030 1 60 8 8 TRP HE1 H 9.688 0.030 1 61 8 8 TRP HE3 H 7.357 0.030 1 62 8 8 TRP HZ2 H 7.582 0.030 1 63 8 8 TRP HZ3 H 7.047 0.030 1 64 8 8 TRP HH2 H 6.915 0.030 1 65 8 8 TRP C C 177.464 0.300 1 66 8 8 TRP CA C 60.325 0.300 1 67 8 8 TRP CB C 28.660 0.300 1 68 8 8 TRP CD1 C 126.336 0.300 1 69 8 8 TRP CE3 C 121.766 0.300 1 70 8 8 TRP CZ2 C 114.574 0.300 1 71 8 8 TRP CZ3 C 120.224 0.300 1 72 8 8 TRP CH2 C 122.761 0.300 1 73 8 8 TRP N N 124.616 0.300 1 74 8 8 TRP NE1 N 127.568 0.300 1 75 9 9 LEU H H 8.494 0.030 1 76 9 9 LEU HA H 3.598 0.030 1 77 9 9 LEU HB2 H 1.583 0.030 2 78 9 9 LEU HB3 H 1.214 0.030 2 79 9 9 LEU HG H 0.951 0.030 1 80 9 9 LEU HD1 H 0.773 0.030 2 81 9 9 LEU HD2 H 0.813 0.030 2 82 9 9 LEU C C 179.888 0.300 1 83 9 9 LEU CA C 57.909 0.300 1 84 9 9 LEU CB C 41.893 0.300 1 85 9 9 LEU CG C 26.120 0.300 1 86 9 9 LEU CD1 C 23.006 0.300 2 87 9 9 LEU CD2 C 25.741 0.300 2 88 9 9 LEU N N 119.185 0.300 1 89 10 10 ARG H H 7.016 0.030 1 90 10 10 ARG HA H 3.957 0.030 1 91 10 10 ARG HB2 H 1.948 0.030 1 92 10 10 ARG HB3 H 1.948 0.030 1 93 10 10 ARG HG2 H 1.757 0.030 1 94 10 10 ARG HG3 H 1.757 0.030 1 95 10 10 ARG HD2 H 3.179 0.030 1 96 10 10 ARG HD3 H 3.179 0.030 1 97 10 10 ARG C C 178.992 0.300 1 98 10 10 ARG CA C 58.748 0.300 1 99 10 10 ARG CB C 29.748 0.300 1 100 10 10 ARG CG C 27.300 0.300 1 101 10 10 ARG CD C 43.254 0.300 1 102 10 10 ARG N N 116.790 0.300 1 103 11 11 LEU H H 7.141 0.030 1 104 11 11 LEU HA H 2.811 0.030 1 105 11 11 LEU HB2 H 1.435 0.030 2 106 11 11 LEU HB3 H 0.994 0.030 2 107 11 11 LEU HG H 0.741 0.030 1 108 11 11 LEU HD1 H 0.457 0.030 2 109 11 11 LEU HD2 H -0.377 0.030 2 110 11 11 LEU C C 179.663 0.300 1 111 11 11 LEU CA C 57.677 0.300 1 112 11 11 LEU CB C 40.092 0.300 1 113 11 11 LEU CG C 26.973 0.300 1 114 11 11 LEU CD1 C 25.533 0.300 2 115 11 11 LEU CD2 C 24.996 0.300 2 116 11 11 LEU N N 121.754 0.300 1 117 12 12 MET H H 7.972 0.030 1 118 12 12 MET HA H 3.645 0.030 1 119 12 12 MET HB2 H 2.065 0.030 1 120 12 12 MET HB3 H 2.065 0.030 1 121 12 12 MET HG2 H 2.060 0.030 2 122 12 12 MET HG3 H 2.282 0.030 2 123 12 12 MET HE H 2.214 0.030 1 124 12 12 MET C C 176.843 0.300 1 125 12 12 MET CA C 59.520 0.300 1 126 12 12 MET CB C 33.400 0.300 1 127 12 12 MET CG C 31.911 0.300 1 128 12 12 MET CE C 16.737 0.300 1 129 12 12 MET N N 118.788 0.300 1 130 13 13 GLU H H 7.780 0.030 1 131 13 13 GLU HA H 4.165 0.030 1 132 13 13 GLU HB2 H 1.952 0.030 2 133 13 13 GLU HB3 H 2.071 0.030 2 134 13 13 GLU HG2 H 2.234 0.030 2 135 13 13 GLU HG3 H 2.344 0.030 2 136 13 13 GLU C C 177.856 0.300 1 137 13 13 GLU CA C 57.221 0.300 1 138 13 13 GLU CB C 30.041 0.300 1 139 13 13 GLU CG C 36.029 0.300 1 140 13 13 GLU N N 116.941 0.300 1 141 14 14 GLY H H 7.560 0.030 1 142 14 14 GLY HA2 H 3.835 0.030 2 143 14 14 GLY HA3 H 4.006 0.030 2 144 14 14 GLY C C 174.833 0.300 1 145 14 14 GLY CA C 45.908 0.300 1 146 14 14 GLY N N 106.959 0.300 1 147 15 15 GLY H H 7.970 0.030 1 148 15 15 GLY HA2 H 3.612 0.030 1 149 15 15 GLY HA3 H 3.612 0.030 1 150 15 15 GLY C C 174.409 0.300 1 151 15 15 GLY CA C 45.690 0.300 1 152 15 15 GLY N N 107.670 0.300 1 153 16 16 GLY H H 8.167 0.030 1 154 16 16 GLY HA2 H 4.176 0.030 1 155 16 16 GLY HA3 H 4.176 0.030 1 156 16 16 GLY C C 174.306 0.300 1 157 16 16 GLY CA C 45.472 0.300 1 158 16 16 GLY N N 108.654 0.300 1 159 17 17 GLU H H 8.246 0.030 1 160 17 17 GLU C C 176.291 0.300 1 161 17 17 GLU CA C 56.918 0.300 1 162 17 17 GLU CB C 29.874 0.300 1 163 17 17 GLU N N 120.220 0.300 1 164 18 18 ASN H H 8.261 0.030 1 165 18 18 ASN HA H 4.561 0.030 1 166 18 18 ASN HB2 H 2.694 0.030 2 167 18 18 ASN HB3 H 2.578 0.030 2 168 18 18 ASN C C 175.021 0.300 1 169 18 18 ASN CA C 53.602 0.300 1 170 18 18 ASN CB C 38.619 0.300 1 171 18 18 ASN N N 117.896 0.300 1 172 19 19 LEU H H 7.907 0.030 1 173 19 19 LEU HA H 4.116 0.030 1 174 19 19 LEU HB2 H 1.237 0.030 2 175 19 19 LEU HB3 H 1.373 0.030 2 176 19 19 LEU HG H 1.371 0.030 1 177 19 19 LEU HD1 H 0.710 0.030 2 178 19 19 LEU HD2 H 0.774 0.030 2 179 19 19 LEU C C 176.889 0.300 1 180 19 19 LEU CA C 55.693 0.300 1 181 19 19 LEU CB C 42.186 0.300 1 182 19 19 LEU CG C 26.837 0.300 1 183 19 19 LEU CD1 C 23.544 0.300 2 184 19 19 LEU CD2 C 25.022 0.300 2 185 19 19 LEU N N 121.211 0.300 1 186 20 20 TYR H H 7.898 0.030 1 187 20 20 TYR HA H 4.405 0.030 1 188 20 20 TYR HB2 H 2.733 0.030 2 189 20 20 TYR HB3 H 2.864 0.030 2 190 20 20 TYR HD1 H 6.896 0.030 1 191 20 20 TYR HD2 H 6.896 0.030 1 192 20 20 TYR HE1 H 6.709 0.030 1 193 20 20 TYR HE2 H 6.709 0.030 1 194 20 20 TYR C C 175.411 0.300 1 195 20 20 TYR CA C 57.892 0.300 1 196 20 20 TYR CB C 38.600 0.300 1 197 20 20 TYR CD1 C 132.984 0.300 1 198 20 20 TYR CD2 C 132.984 0.300 1 199 20 20 TYR CE1 C 118.100 0.300 1 200 20 20 TYR CE2 C 118.100 0.300 1 201 20 20 TYR N N 118.571 0.300 1 202 21 21 PHE H H 7.927 0.030 1 203 21 21 PHE HA H 4.555 0.030 1 204 21 21 PHE HB2 H 2.956 0.030 2 205 21 21 PHE HB3 H 3.109 0.030 2 206 21 21 PHE HD1 H 7.194 0.030 1 207 21 21 PHE HD2 H 7.194 0.030 1 208 21 21 PHE C C 175.478 0.300 1 209 21 21 PHE CA C 57.758 0.300 1 210 21 21 PHE CB C 39.495 0.300 1 211 21 21 PHE CD1 C 131.932 0.300 1 212 21 21 PHE CD2 C 131.932 0.300 1 213 21 21 PHE N N 120.112 0.300 1 214 22 22 GLN H H 8.239 0.030 1 215 22 22 GLN HA H 4.209 0.030 1 216 22 22 GLN HB2 H 1.942 0.030 2 217 22 22 GLN HB3 H 2.081 0.030 2 218 22 22 GLN HG2 H 2.287 0.030 1 219 22 22 GLN HG3 H 2.287 0.030 1 220 22 22 GLN C C 176.190 0.300 1 221 22 22 GLN CA C 56.277 0.300 1 222 22 22 GLN CB C 29.371 0.300 1 223 22 22 GLN CG C 33.895 0.300 1 224 22 22 GLN N N 121.442 0.300 1 225 23 23 GLY H H 8.080 0.030 1 226 23 23 GLY C C 173.987 0.300 1 227 23 23 GLY CA C 45.321 0.300 1 228 23 23 GLY N N 109.434 0.300 1 229 24 24 MET HA H 4.779 0.030 1 230 24 24 MET C C 175.880 0.300 1 231 24 24 MET CA C 56.029 0.300 1 232 24 24 MET CB C 33.266 0.300 1 233 24 24 MET CG C 32.157 0.300 1 234 25 25 SER H H 7.981 0.030 1 235 25 25 SER HA H 4.464 0.030 1 236 25 25 SER HB2 H 3.820 0.030 1 237 25 25 SER HB3 H 3.820 0.030 1 238 25 25 SER C C 173.940 0.300 1 239 25 25 SER CA C 58.398 0.300 1 240 25 25 SER CB C 63.764 0.300 1 241 25 25 SER N N 122.451 0.300 1 242 26 26 VAL H H 8.139 0.030 1 243 26 26 VAL HA H 4.402 0.030 1 244 26 26 VAL HB H 2.054 0.030 1 245 26 26 VAL HG1 H 0.896 0.030 2 246 26 26 VAL HG2 H 0.938 0.030 2 247 26 26 VAL C C 174.470 0.300 1 248 26 26 VAL CA C 59.822 0.300 1 249 26 26 VAL CB C 32.864 0.300 1 250 26 26 VAL CG1 C 20.338 0.300 2 251 26 26 VAL CG2 C 21.122 0.300 2 252 26 26 VAL N N 122.927 0.300 1 253 27 27 PRO HA H 4.464 0.030 1 254 27 27 PRO HB2 H 1.942 0.030 2 255 27 27 PRO HB3 H 2.282 0.030 2 256 27 27 PRO HG2 H 1.973 0.030 1 257 27 27 PRO HG3 H 1.973 0.030 1 258 27 27 PRO HD2 H 3.860 0.030 2 259 27 27 PRO HD3 H 3.631 0.030 2 260 27 27 PRO C C 177.221 0.300 1 261 27 27 PRO CA C 63.380 0.300 1 262 27 27 PRO CB C 32.167 0.300 1 263 27 27 PRO CG C 27.381 0.300 1 264 27 27 PRO CD C 51.119 0.300 1 265 28 28 THR H H 8.248 0.030 1 266 28 28 THR HA H 4.447 0.030 1 267 28 28 THR HB H 4.793 0.030 1 268 28 28 THR HG2 H 1.195 0.030 1 269 28 28 THR C C 174.504 0.300 1 270 28 28 THR CA C 61.730 0.300 1 271 28 28 THR CB C 69.784 0.300 1 272 28 28 THR CG2 C 21.614 0.300 1 273 28 28 THR N N 114.156 0.300 1 274 29 29 ASP H H 8.324 0.030 1 275 29 29 ASP C C 176.680 0.300 1 276 29 29 ASP CA C 54.468 0.300 1 277 29 29 ASP CB C 41.181 0.300 1 278 29 29 ASP N N 122.517 0.300 1 279 30 30 GLY H H 8.328 0.030 1 280 30 30 GLY C C 173.849 0.300 1 281 30 30 GLY CA C 45.388 0.300 1 282 30 30 GLY N N 109.585 0.300 1 283 31 31 ALA H H 8.080 0.030 1 284 31 31 ALA HA H 4.333 0.030 1 285 31 31 ALA HB H 1.368 0.030 1 286 31 31 ALA C C 177.760 0.300 1 287 31 31 ALA CA C 52.497 0.300 1 288 31 31 ALA CB C 19.384 0.300 1 289 31 31 ALA N N 123.520 0.300 1 290 32 32 VAL H H 8.134 0.030 1 291 32 32 VAL HA H 4.179 0.030 1 292 32 32 VAL HB H 2.087 0.030 1 293 32 32 VAL HG1 H 0.933 0.030 1 294 32 32 VAL HG2 H 0.933 0.030 1 295 32 32 VAL C C 176.524 0.300 1 296 32 32 VAL CA C 62.272 0.300 1 297 32 32 VAL CB C 32.847 0.300 1 298 32 32 VAL CG1 C 20.581 0.300 1 299 32 32 VAL CG2 C 20.581 0.300 1 300 32 32 VAL N N 119.196 0.300 1 301 34 34 THR C C 173.776 0.300 1 302 34 34 THR CA C 61.534 0.300 1 303 34 34 THR CB C 69.951 0.300 1 304 35 35 SER H H 8.020 0.030 1 305 35 35 SER CA C 59.990 0.300 1 306 35 35 SER CB C 64.842 0.300 1 307 35 35 SER N N 123.584 0.300 1 308 36 36 GLN HA H 4.335 0.030 1 309 36 36 GLN HB2 H 1.991 0.030 2 310 36 36 GLN HB3 H 2.093 0.030 2 311 36 36 GLN HG2 H 2.353 0.030 1 312 36 36 GLN HG3 H 2.353 0.030 1 313 36 36 GLN HE21 H 6.856 0.030 2 314 36 36 GLN HE22 H 7.486 0.030 2 315 36 36 GLN C C 175.519 0.300 1 316 36 36 GLN CA C 55.727 0.300 1 317 36 36 GLN CB C 29.413 0.300 1 318 36 36 GLN CG C 33.874 0.300 1 319 36 36 GLN NE2 N 112.643 0.300 1 320 37 37 ILE H H 8.159 0.030 1 321 37 37 ILE HA H 4.377 0.030 1 322 37 37 ILE HB H 1.809 0.030 1 323 37 37 ILE HG12 H 1.126 0.030 2 324 37 37 ILE HG13 H 1.444 0.030 2 325 37 37 ILE HG2 H 0.883 0.030 1 326 37 37 ILE HD1 H 0.798 0.030 1 327 37 37 ILE C C 174.403 0.300 1 328 37 37 ILE CA C 58.681 0.300 1 329 37 37 ILE CB C 38.508 0.300 1 330 37 37 ILE CG1 C 26.952 0.300 1 331 37 37 ILE CG2 C 17.014 0.300 1 332 37 37 ILE CD1 C 12.638 0.300 1 333 37 37 ILE N N 123.701 0.300 1 334 38 38 PRO HA H 4.380 0.030 1 335 38 38 PRO HB2 H 2.282 0.030 2 336 38 38 PRO HB3 H 1.908 0.030 2 337 38 38 PRO HG2 H 1.947 0.030 2 338 38 38 PRO HG3 H 2.016 0.030 2 339 38 38 PRO HD2 H 3.634 0.030 2 340 38 38 PRO HD3 H 3.836 0.030 2 341 38 38 PRO C C 176.722 0.300 1 342 38 38 PRO CA C 63.212 0.300 1 343 38 38 PRO CB C 32.177 0.300 1 344 38 38 PRO CG C 27.499 0.300 1 345 38 38 PRO CD C 51.036 0.300 1 346 39 39 ALA H H 8.471 0.030 1 347 39 39 ALA HA H 4.239 0.030 1 348 39 39 ALA HB H 1.393 0.030 1 349 39 39 ALA C C 178.194 0.300 1 350 39 39 ALA CA C 53.058 0.300 1 351 39 39 ALA CB C 19.111 0.300 1 352 39 39 ALA N N 124.911 0.300 1 353 40 40 SER H H 8.287 0.030 1 354 40 40 SER C C 175.017 0.300 1 355 40 40 SER CA C 58.680 0.300 1 356 40 40 SER CB C 63.712 0.300 1 357 40 40 SER N N 114.182 0.300 1 358 41 41 GLU H H 8.379 0.030 1 359 41 41 GLU HA H 4.306 0.030 1 360 41 41 GLU HB2 H 1.917 0.030 2 361 41 41 GLU HB3 H 2.098 0.030 2 362 41 41 GLU HG2 H 2.240 0.030 1 363 41 41 GLU HG3 H 2.240 0.030 1 364 41 41 GLU C C 176.681 0.300 1 365 41 41 GLU CA C 56.919 0.300 1 366 41 41 GLU CB C 30.083 0.300 1 367 41 41 GLU CG C 36.354 0.300 1 368 41 41 GLU N N 122.435 0.300 1 369 42 42 GLN H H 8.207 0.030 1 370 42 42 GLN HA H 4.287 0.030 1 371 42 42 GLN HB2 H 2.002 0.030 2 372 42 42 GLN HB3 H 2.113 0.030 2 373 42 42 GLN HG2 H 2.349 0.030 1 374 42 42 GLN HG3 H 2.349 0.030 1 375 42 42 GLN C C 176.025 0.300 1 376 42 42 GLN CA C 56.415 0.300 1 377 42 42 GLN CB C 29.623 0.300 1 378 42 42 GLN CG C 33.879 0.300 1 379 42 42 GLN N N 120.110 0.300 1 380 43 43 GLU H H 8.313 0.030 1 381 43 43 GLU HA H 4.391 0.030 1 382 43 43 GLU HB2 H 1.951 0.030 2 383 43 43 GLU HB3 H 2.110 0.030 2 384 43 43 GLU HG2 H 2.236 0.030 1 385 43 43 GLU HG3 H 2.236 0.030 1 386 43 43 GLU C C 176.205 0.300 1 387 43 43 GLU CA C 56.432 0.300 1 388 43 43 GLU CB C 30.670 0.300 1 389 43 43 GLU CG C 36.458 0.300 1 390 43 43 GLU N N 121.425 0.300 1 391 44 44 THR H H 8.165 0.030 1 392 44 44 THR HA H 4.204 0.030 1 393 44 44 THR HB H 4.111 0.030 1 394 44 44 THR HG2 H 1.207 0.030 1 395 44 44 THR C C 173.757 0.300 1 396 44 44 THR CA C 62.825 0.300 1 397 44 44 THR CB C 69.909 0.300 1 398 44 44 THR CG2 C 21.886 0.300 1 399 44 44 THR N N 117.683 0.300 1 400 45 45 LEU H H 8.331 0.030 1 401 45 45 LEU HA H 4.640 0.030 1 402 45 45 LEU HB2 H 1.700 0.030 2 403 45 45 LEU HB3 H 1.282 0.030 2 404 45 45 LEU HG H 1.639 0.030 1 405 45 45 LEU HD1 H 0.743 0.030 2 406 45 45 LEU HD2 H 0.850 0.030 2 407 45 45 LEU C C 177.019 0.300 1 408 45 45 LEU CA C 54.334 0.300 1 409 45 45 LEU CB C 43.108 0.300 1 410 45 45 LEU CG C 27.018 0.300 1 411 45 45 LEU CD1 C 23.448 0.300 2 412 45 45 LEU CD2 C 25.350 0.300 2 413 45 45 LEU N N 125.802 0.300 1 414 46 46 VAL H H 9.539 0.030 1 415 46 46 VAL HA H 4.676 0.030 1 416 46 46 VAL HB H 2.138 0.030 1 417 46 46 VAL HG1 H 0.836 0.030 2 418 46 46 VAL HG2 H 0.886 0.030 2 419 46 46 VAL C C 174.706 0.300 1 420 46 46 VAL CA C 59.654 0.300 1 421 46 46 VAL CB C 34.676 0.300 1 422 46 46 VAL CG1 C 18.945 0.300 2 423 46 46 VAL CG2 C 21.489 0.300 2 424 46 46 VAL N N 117.785 0.300 1 425 47 47 ARG H H 8.753 0.030 1 426 47 47 ARG HA H 5.195 0.030 1 427 47 47 ARG HB2 H 1.667 0.030 2 428 47 47 ARG HB3 H 1.871 0.030 2 429 47 47 ARG HG2 H 1.559 0.030 2 430 47 47 ARG HG3 H 1.626 0.030 2 431 47 47 ARG HD2 H 3.167 0.030 2 432 47 47 ARG HD3 H 3.219 0.030 2 433 47 47 ARG C C 174.282 0.300 1 434 47 47 ARG CA C 52.571 0.300 1 435 47 47 ARG CB C 31.060 0.300 1 436 47 47 ARG CG C 27.475 0.300 1 437 47 47 ARG CD C 43.360 0.300 1 438 47 47 ARG N N 123.553 0.300 1 439 48 48 PRO HA H 4.432 0.030 1 440 48 48 PRO HB2 H 1.860 0.030 2 441 48 48 PRO HB3 H 1.931 0.030 2 442 48 48 PRO HG2 H 1.906 0.030 2 443 48 48 PRO HG3 H 1.521 0.030 2 444 48 48 PRO HD2 H 4.000 0.030 2 445 48 48 PRO HD3 H 4.147 0.030 2 446 48 48 PRO CA C 62.800 0.300 1 447 48 48 PRO CB C 32.431 0.300 1 448 48 48 PRO CG C 28.042 0.300 1 449 48 48 PRO CD C 51.108 0.300 1 450 49 49 LYS H H 8.316 0.030 1 451 49 49 LYS HA H 4.462 0.030 1 452 49 49 LYS HB2 H 1.800 0.030 2 453 49 49 LYS HB3 H 2.153 0.030 2 454 49 49 LYS HG2 H 1.426 0.030 2 455 49 49 LYS HG3 H 1.545 0.030 2 456 49 49 LYS HD2 H 1.755 0.030 1 457 49 49 LYS HD3 H 1.755 0.030 1 458 49 49 LYS HE2 H 2.995 0.030 1 459 49 49 LYS HE3 H 2.995 0.030 1 460 49 49 LYS CA C 56.030 0.300 1 461 49 49 LYS CB C 30.984 0.300 1 462 49 49 LYS CG C 26.298 0.300 1 463 49 49 LYS CD C 29.348 0.300 1 464 49 49 LYS CE C 42.267 0.300 1 465 49 49 LYS N N 123.097 0.300 1 466 50 50 PRO HA H 4.101 0.030 1 467 50 50 PRO HB2 H 1.962 0.030 2 468 50 50 PRO HB3 H 2.387 0.030 2 469 50 50 PRO HG2 H 2.209 0.030 2 470 50 50 PRO HG3 H 2.049 0.030 2 471 50 50 PRO HD2 H 3.830 0.030 2 472 50 50 PRO HD3 H 3.918 0.030 2 473 50 50 PRO C C 178.995 0.300 1 474 50 50 PRO CA C 67.405 0.300 1 475 50 50 PRO CB C 32.429 0.300 1 476 50 50 PRO CG C 27.797 0.300 1 477 50 50 PRO CD C 50.285 0.300 1 478 51 51 LEU H H 8.863 0.030 1 479 51 51 LEU HA H 4.140 0.030 1 480 51 51 LEU HB2 H 1.663 0.030 2 481 51 51 LEU HB3 H 1.470 0.030 2 482 51 51 LEU HG H 1.596 0.030 1 483 51 51 LEU HD1 H 0.932 0.030 2 484 51 51 LEU HD2 H 0.837 0.030 2 485 51 51 LEU C C 178.122 0.300 1 486 51 51 LEU CA C 58.320 0.300 1 487 51 51 LEU CB C 41.893 0.300 1 488 51 51 LEU CG C 27.287 0.300 1 489 51 51 LEU CD1 C 24.192 0.300 2 490 51 51 LEU CD2 C 24.412 0.300 2 491 51 51 LEU N N 118.487 0.300 1 492 52 52 LEU H H 7.067 0.030 1 493 52 52 LEU HA H 4.099 0.030 1 494 52 52 LEU HB2 H 1.967 0.030 2 495 52 52 LEU HB3 H 1.416 0.030 2 496 52 52 LEU HG H 1.413 0.030 1 497 52 52 LEU HD1 H 0.898 0.030 2 498 52 52 LEU HD2 H 0.863 0.030 2 499 52 52 LEU C C 177.977 0.300 1 500 52 52 LEU CA C 56.836 0.300 1 501 52 52 LEU CB C 40.761 0.300 1 502 52 52 LEU CG C 27.361 0.300 1 503 52 52 LEU CD1 C 22.583 0.300 2 504 52 52 LEU CD2 C 26.320 0.300 2 505 52 52 LEU N N 117.307 0.300 1 506 53 53 LEU H H 8.499 0.030 1 507 53 53 LEU HA H 3.843 0.030 1 508 53 53 LEU HB2 H 1.440 0.030 2 509 53 53 LEU HB3 H 1.831 0.030 2 510 53 53 LEU HG H 1.590 0.030 1 511 53 53 LEU HD1 H 0.991 0.030 2 512 53 53 LEU HD2 H 1.064 0.030 2 513 53 53 LEU C C 177.860 0.300 1 514 53 53 LEU CA C 58.160 0.300 1 515 53 53 LEU CB C 41.474 0.300 1 516 53 53 LEU CG C 26.770 0.300 1 517 53 53 LEU CD1 C 25.128 0.300 2 518 53 53 LEU CD2 C 24.008 0.300 2 519 53 53 LEU N N 119.994 0.300 1 520 54 54 LYS H H 7.885 0.030 1 521 54 54 LYS HA H 3.875 0.030 1 522 54 54 LYS HB2 H 1.908 0.030 2 523 54 54 LYS HB3 H 1.997 0.030 2 524 54 54 LYS HG2 H 1.296 0.030 2 525 54 54 LYS HG3 H 1.530 0.030 2 526 54 54 LYS HD2 H 1.654 0.030 1 527 54 54 LYS HD3 H 1.654 0.030 1 528 54 54 LYS HE2 H 2.941 0.030 2 529 54 54 LYS HE3 H 2.840 0.030 2 530 54 54 LYS C C 179.294 0.300 1 531 54 54 LYS CA C 59.830 0.300 1 532 54 54 LYS CB C 32.303 0.300 1 533 54 54 LYS CG C 25.008 0.300 1 534 54 54 LYS CD C 29.825 0.300 1 535 54 54 LYS CE C 42.064 0.300 1 536 54 54 LYS N N 117.877 0.300 1 537 55 55 LEU H H 7.317 0.030 1 538 55 55 LEU HA H 3.739 0.030 1 539 55 55 LEU HB2 H 1.519 0.030 2 540 55 55 LEU HB3 H 1.462 0.030 2 541 55 55 LEU HG H 1.046 0.030 1 542 55 55 LEU HD1 H 0.214 0.030 2 543 55 55 LEU HD2 H 0.369 0.030 2 544 55 55 LEU C C 179.892 0.300 1 545 55 55 LEU CA C 59.465 0.300 1 546 55 55 LEU CB C 41.223 0.300 1 547 55 55 LEU CG C 27.283 0.300 1 548 55 55 LEU CD1 C 27.153 0.300 2 549 55 55 LEU CD2 C 24.071 0.300 2 550 55 55 LEU N N 121.032 0.300 1 551 56 56 LEU H H 8.334 0.030 1 552 56 56 LEU HA H 3.670 0.030 1 553 56 56 LEU HB2 H 1.730 0.030 2 554 56 56 LEU HB3 H 1.136 0.030 2 555 56 56 LEU HG H 1.806 0.030 1 556 56 56 LEU HD1 H 0.593 0.030 2 557 56 56 LEU HD2 H 0.360 0.030 2 558 56 56 LEU C C 179.293 0.300 1 559 56 56 LEU CA C 58.043 0.300 1 560 56 56 LEU CB C 39.781 0.300 1 561 56 56 LEU CG C 26.420 0.300 1 562 56 56 LEU CD1 C 22.910 0.300 2 563 56 56 LEU CD2 C 25.523 0.300 2 564 56 56 LEU N N 120.349 0.300 1 565 57 57 LYS H H 8.738 0.030 1 566 57 57 LYS HA H 4.203 0.030 1 567 57 57 LYS HB2 H 1.846 0.030 1 568 57 57 LYS HB3 H 1.846 0.030 1 569 57 57 LYS HG2 H 1.348 0.030 2 570 57 57 LYS HG3 H 1.623 0.030 2 571 57 57 LYS HD2 H 1.621 0.030 1 572 57 57 LYS HD3 H 1.621 0.030 1 573 57 57 LYS HE2 H 2.835 0.030 1 574 57 57 LYS HE3 H 2.835 0.030 1 575 57 57 LYS C C 180.368 0.300 1 576 57 57 LYS CA C 59.386 0.300 1 577 57 57 LYS CB C 32.219 0.300 1 578 57 57 LYS CG C 25.912 0.300 1 579 57 57 LYS CD C 29.516 0.300 1 580 57 57 LYS CE C 42.285 0.300 1 581 57 57 LYS N N 118.067 0.300 1 582 58 58 SER H H 7.836 0.030 1 583 58 58 SER HA H 4.452 0.030 1 584 58 58 SER HB2 H 4.244 0.030 2 585 58 58 SER HB3 H 4.149 0.030 2 586 58 58 SER HG H 4.407 0.030 1 587 58 58 SER C C 175.382 0.300 1 588 58 58 SER CA C 61.668 0.300 1 589 58 58 SER CB C 63.125 0.300 1 590 58 58 SER N N 116.533 0.300 1 591 59 59 VAL H H 7.304 0.030 1 592 59 59 VAL HA H 4.755 0.030 1 593 59 59 VAL HB H 2.734 0.030 1 594 59 59 VAL HG1 H 1.270 0.030 2 595 59 59 VAL HG2 H 1.083 0.030 2 596 59 59 VAL C C 175.709 0.300 1 597 59 59 VAL CA C 60.577 0.300 1 598 59 59 VAL CB C 31.264 0.300 1 599 59 59 VAL CG1 C 19.917 0.300 2 600 59 59 VAL CG2 C 22.144 0.300 2 601 59 59 VAL N N 113.078 0.300 1 602 60 60 GLY H H 7.516 0.030 1 603 60 60 GLY HA2 H 3.730 0.030 2 604 60 60 GLY HA3 H 4.373 0.030 2 605 60 60 GLY C C 174.328 0.300 1 606 60 60 GLY CA C 45.623 0.300 1 607 60 60 GLY N N 106.552 0.300 1 608 61 61 ALA H H 7.429 0.030 1 609 61 61 ALA HA H 4.030 0.030 1 610 61 61 ALA HB H 0.589 0.030 1 611 61 61 ALA C C 177.921 0.300 1 612 61 61 ALA CA C 53.193 0.300 1 613 61 61 ALA CB C 18.281 0.300 1 614 61 61 ALA N N 124.978 0.300 1 615 62 62 GLN H H 8.626 0.030 1 616 62 62 GLN HA H 4.499 0.030 1 617 62 62 GLN HB2 H 2.292 0.030 2 618 62 62 GLN HB3 H 1.839 0.030 2 619 62 62 GLN HG2 H 2.393 0.030 2 620 62 62 GLN HG3 H 2.303 0.030 2 621 62 62 GLN C C 175.789 0.300 1 622 62 62 GLN CA C 55.844 0.300 1 623 62 62 GLN CB C 30.754 0.300 1 624 62 62 GLN CG C 33.632 0.300 1 625 62 62 GLN N N 118.879 0.300 1 626 63 63 LYS H H 7.504 0.030 1 627 63 63 LYS HA H 4.583 0.030 1 628 63 63 LYS HB2 H 1.698 0.030 2 629 63 63 LYS HB3 H 1.311 0.030 2 630 63 63 LYS HG2 H 1.159 0.030 2 631 63 63 LYS HG3 H 1.272 0.030 2 632 63 63 LYS HD2 H 1.630 0.030 2 633 63 63 LYS HE2 H 2.878 0.030 2 634 63 63 LYS C C 176.430 0.300 1 635 63 63 LYS CA C 55.592 0.300 1 636 63 63 LYS CB C 34.439 0.300 1 637 63 63 LYS CG C 24.595 0.300 1 638 63 63 LYS CD C 29.057 0.300 1 639 63 63 LYS CE C 41.964 0.300 1 640 63 63 LYS N N 118.757 0.300 1 641 64 64 ASP HA H 4.848 0.030 1 642 64 64 ASP HB2 H 2.684 0.030 1 643 64 64 ASP HB3 H 2.684 0.030 1 644 64 64 ASP C C 175.692 0.300 1 645 64 64 ASP CA C 55.122 0.300 1 646 64 64 ASP CB C 42.312 0.300 1 647 65 65 THR H H 6.944 0.030 1 648 65 65 THR HA H 4.946 0.030 1 649 65 65 THR HB H 3.947 0.030 1 650 65 65 THR HG2 H 1.071 0.030 1 651 65 65 THR C C 172.274 0.300 1 652 65 65 THR CA C 59.856 0.300 1 653 65 65 THR CB C 71.875 0.300 1 654 65 65 THR CG2 C 21.985 0.300 1 655 65 65 THR N N 109.397 0.300 1 656 66 66 TYR H H 8.523 0.030 1 657 66 66 TYR HA H 4.942 0.030 1 658 66 66 TYR HB2 H 2.230 0.030 2 659 66 66 TYR HB3 H 3.619 0.030 2 660 66 66 TYR HD1 H 6.918 0.030 1 661 66 66 TYR HD2 H 6.918 0.030 1 662 66 66 TYR HE1 H 6.555 0.030 1 663 66 66 TYR HE2 H 6.555 0.030 1 664 66 66 TYR C C 176.094 0.300 1 665 66 66 TYR CA C 57.640 0.300 1 666 66 66 TYR CB C 46.236 0.300 1 667 66 66 TYR CD1 C 132.123 0.300 1 668 66 66 TYR CD2 C 132.123 0.300 1 669 66 66 TYR CE1 C 119.044 0.300 1 670 66 66 TYR CE2 C 119.044 0.300 1 671 66 66 TYR N N 118.744 0.300 1 672 67 67 THR H H 9.142 0.030 1 673 67 67 THR HA H 5.087 0.030 1 674 67 67 THR HB H 4.784 0.030 1 675 67 67 THR HG2 H 1.283 0.030 1 676 67 67 THR C C 176.565 0.300 1 677 67 67 THR CA C 60.997 0.300 1 678 67 67 THR CB C 70.705 0.300 1 679 67 67 THR CG2 C 22.377 0.300 1 680 67 67 THR N N 111.862 0.300 1 681 68 68 MET H H 9.354 0.030 1 682 68 68 MET HA H 4.359 0.030 1 683 68 68 MET HB2 H 2.103 0.030 1 684 68 68 MET HB3 H 2.103 0.030 1 685 68 68 MET HG2 H 2.470 0.030 2 686 68 68 MET HG3 H 2.598 0.030 2 687 68 68 MET HE H 1.913 0.030 1 688 68 68 MET C C 178.173 0.300 1 689 68 68 MET CA C 57.825 0.300 1 690 68 68 MET CB C 30.754 0.300 1 691 68 68 MET CG C 32.533 0.300 1 692 68 68 MET CE C 16.707 0.300 1 693 68 68 MET N N 121.693 0.300 1 694 69 69 LYS H H 8.453 0.030 1 695 69 69 LYS HA H 3.932 0.030 1 696 69 69 LYS HB2 H 1.887 0.030 2 697 69 69 LYS HB3 H 1.793 0.030 2 698 69 69 LYS HG2 H 1.491 0.030 1 699 69 69 LYS HG3 H 1.491 0.030 1 700 69 69 LYS HD2 H 1.693 0.030 1 701 69 69 LYS HD3 H 1.693 0.030 1 702 69 69 LYS HE2 H 2.946 0.030 1 703 69 69 LYS HE3 H 2.946 0.030 1 704 69 69 LYS C C 178.798 0.300 1 705 69 69 LYS CA C 60.628 0.300 1 706 69 69 LYS CB C 32.414 0.300 1 707 69 69 LYS CG C 25.921 0.300 1 708 69 69 LYS CD C 29.324 0.300 1 709 69 69 LYS CE C 42.044 0.300 1 710 69 69 LYS N N 118.196 0.300 1 711 70 70 GLU H H 7.836 0.030 1 712 70 70 GLU HA H 4.110 0.030 1 713 70 70 GLU HB2 H 2.290 0.030 2 714 70 70 GLU HB3 H 2.917 0.030 2 715 70 70 GLU HG2 H 2.583 0.030 2 716 70 70 GLU HG3 H 2.361 0.030 2 717 70 70 GLU C C 178.765 0.300 1 718 70 70 GLU CA C 59.638 0.300 1 719 70 70 GLU CB C 31.527 0.300 1 720 70 70 GLU CG C 37.854 0.300 1 721 70 70 GLU N N 118.536 0.300 1 722 71 71 VAL H H 8.298 0.030 1 723 71 71 VAL HA H 3.448 0.030 1 724 71 71 VAL HB H 2.462 0.030 1 725 71 71 VAL HG1 H 0.892 0.030 2 726 71 71 VAL HG2 H 0.859 0.030 2 727 71 71 VAL C C 178.060 0.300 1 728 71 71 VAL CA C 67.632 0.300 1 729 71 71 VAL CB C 31.073 0.300 1 730 71 71 VAL CG1 C 23.154 0.300 2 731 71 71 VAL CG2 C 22.834 0.300 2 732 71 71 VAL N N 118.281 0.300 1 733 72 72 LEU H H 8.549 0.030 1 734 72 72 LEU HA H 4.337 0.030 1 735 72 72 LEU HB2 H 2.146 0.030 2 736 72 72 LEU HB3 H 1.316 0.030 2 737 72 72 LEU HG H 1.818 0.030 1 738 72 72 LEU HD1 H 0.713 0.030 2 739 72 72 LEU HD2 H 0.638 0.030 2 740 72 72 LEU C C 180.638 0.300 1 741 72 72 LEU CA C 58.294 0.300 1 742 72 72 LEU CB C 42.424 0.300 1 743 72 72 LEU CG C 27.219 0.300 1 744 72 72 LEU CD1 C 23.136 0.300 2 745 72 72 LEU CD2 C 26.430 0.300 2 746 72 72 LEU N N 116.623 0.300 1 747 73 73 PHE H H 9.020 0.030 1 748 73 73 PHE HA H 4.503 0.030 1 749 73 73 PHE HB2 H 3.302 0.030 1 750 73 73 PHE HB3 H 3.302 0.030 1 751 73 73 PHE HD1 H 6.695 0.030 1 752 73 73 PHE HD2 H 6.695 0.030 1 753 73 73 PHE HE1 H 7.310 0.030 1 754 73 73 PHE HE2 H 7.310 0.030 1 755 73 73 PHE HZ H 7.196 0.030 1 756 73 73 PHE C C 177.082 0.300 1 757 73 73 PHE CA C 63.333 0.300 1 758 73 73 PHE CB C 39.129 0.300 1 759 73 73 PHE CD1 C 131.710 0.300 1 760 73 73 PHE CD2 C 131.710 0.300 1 761 73 73 PHE CE1 C 131.683 0.300 1 762 73 73 PHE CE2 C 131.683 0.300 1 763 73 73 PHE N N 125.203 0.300 1 764 74 74 TYR H H 8.364 0.030 1 765 74 74 TYR HA H 4.109 0.030 1 766 74 74 TYR HB2 H 2.860 0.030 2 767 74 74 TYR HB3 H 2.979 0.030 2 768 74 74 TYR HD1 H 7.219 0.030 1 769 74 74 TYR HD2 H 7.219 0.030 1 770 74 74 TYR HE1 H 6.997 0.030 1 771 74 74 TYR HE2 H 6.997 0.030 1 772 74 74 TYR C C 178.301 0.300 1 773 74 74 TYR CA C 62.812 0.300 1 774 74 74 TYR CB C 38.912 0.300 1 775 74 74 TYR CD1 C 133.465 0.300 1 776 74 74 TYR CD2 C 133.465 0.300 1 777 74 74 TYR CE1 C 118.080 0.300 1 778 74 74 TYR CE2 C 118.080 0.300 1 779 74 74 TYR N N 117.700 0.300 1 780 75 75 LEU H H 8.890 0.030 1 781 75 75 LEU HA H 4.055 0.030 1 782 75 75 LEU HB2 H 1.766 0.030 2 783 75 75 LEU HB3 H 2.147 0.030 2 784 75 75 LEU HG H 1.805 0.030 1 785 75 75 LEU HD1 H 0.932 0.030 2 786 75 75 LEU HD2 H 1.068 0.030 2 787 75 75 LEU C C 178.353 0.300 1 788 75 75 LEU CA C 58.309 0.300 1 789 75 75 LEU CB C 42.450 0.300 1 790 75 75 LEU CG C 27.211 0.300 1 791 75 75 LEU CD1 C 24.736 0.300 2 792 75 75 LEU CD2 C 26.152 0.300 2 793 75 75 LEU N N 121.201 0.300 1 794 76 76 GLY H H 8.569 0.030 1 795 76 76 GLY HA2 H 2.582 0.030 2 796 76 76 GLY HA3 H 2.507 0.030 2 797 76 76 GLY C C 176.039 0.300 1 798 76 76 GLY CA C 46.064 0.300 1 799 76 76 GLY N N 107.082 0.300 1 800 77 77 GLN H H 8.240 0.030 1 801 77 77 GLN HA H 3.732 0.030 1 802 77 77 GLN HB2 H 2.203 0.030 2 803 77 77 GLN HB3 H 2.132 0.030 2 804 77 77 GLN HG2 H 1.912 0.030 2 805 77 77 GLN HG3 H 1.712 0.030 2 806 77 77 GLN C C 179.001 0.300 1 807 77 77 GLN CA C 59.066 0.300 1 808 77 77 GLN CB C 27.910 0.300 1 809 77 77 GLN CG C 33.840 0.300 1 810 77 77 GLN N N 120.754 0.300 1 811 78 78 TYR H H 8.682 0.030 1 812 78 78 TYR HA H 3.814 0.030 1 813 78 78 TYR HB2 H 2.919 0.030 2 814 78 78 TYR HB3 H 3.540 0.030 2 815 78 78 TYR HD1 H 6.825 0.030 1 816 78 78 TYR HD2 H 6.825 0.030 1 817 78 78 TYR HE1 H 6.757 0.030 1 818 78 78 TYR HE2 H 6.757 0.030 1 819 78 78 TYR C C 175.624 0.300 1 820 78 78 TYR CA C 62.692 0.300 1 821 78 78 TYR CB C 38.174 0.300 1 822 78 78 TYR CD1 C 132.624 0.300 1 823 78 78 TYR CD2 C 132.624 0.300 1 824 78 78 TYR CE1 C 118.124 0.300 1 825 78 78 TYR CE2 C 118.124 0.300 1 826 78 78 TYR N N 124.052 0.300 1 827 79 79 ILE H H 8.048 0.030 1 828 79 79 ILE HA H 3.109 0.030 1 829 79 79 ILE HB H 1.504 0.030 1 830 79 79 ILE HG12 H 0.739 0.030 2 831 79 79 ILE HG13 H 1.964 0.030 2 832 79 79 ILE HG2 H 0.203 0.030 1 833 79 79 ILE HD1 H 0.716 0.030 1 834 79 79 ILE C C 177.543 0.300 1 835 79 79 ILE CA C 65.788 0.300 1 836 79 79 ILE CB C 37.901 0.300 1 837 79 79 ILE CG1 C 30.467 0.300 1 838 79 79 ILE CG2 C 19.355 0.300 1 839 79 79 ILE CD1 C 15.154 0.300 1 840 79 79 ILE N N 119.148 0.300 1 841 80 80 MET H H 8.213 0.030 1 842 80 80 MET HA H 3.954 0.030 1 843 80 80 MET HB2 H 2.230 0.030 1 844 80 80 MET HB3 H 2.230 0.030 1 845 80 80 MET HG2 H 2.601 0.030 2 846 80 80 MET HG3 H 2.477 0.030 2 847 80 80 MET HE H 1.653 0.030 1 848 80 80 MET C C 179.341 0.300 1 849 80 80 MET CA C 59.588 0.300 1 850 80 80 MET CB C 34.116 0.300 1 851 80 80 MET CG C 31.648 0.300 1 852 80 80 MET CE C 16.592 0.300 1 853 80 80 MET N N 116.661 0.300 1 854 81 81 THR H H 8.577 0.030 1 855 81 81 THR HA H 3.957 0.030 1 856 81 81 THR HB H 4.111 0.030 1 857 81 81 THR HG2 H 1.249 0.030 1 858 81 81 THR C C 176.620 0.300 1 859 81 81 THR CA C 66.031 0.300 1 860 81 81 THR CB C 69.252 0.300 1 861 81 81 THR CG2 C 21.356 0.300 1 862 81 81 THR N N 114.986 0.300 1 863 82 82 LYS H H 7.605 0.030 1 864 82 82 LYS HA H 4.021 0.030 1 865 82 82 LYS HB2 H 1.557 0.030 2 866 82 82 LYS HB3 H 1.251 0.030 2 867 82 82 LYS HG2 H 0.879 0.030 2 868 82 82 LYS HG3 H 0.960 0.030 2 869 82 82 LYS HD2 H 1.134 0.030 2 870 82 82 LYS HD3 H 1.224 0.030 2 871 82 82 LYS HE2 H 2.811 0.030 1 872 82 82 LYS HE3 H 2.811 0.030 1 873 82 82 LYS C C 174.498 0.300 1 874 82 82 LYS CA C 56.092 0.300 1 875 82 82 LYS CB C 31.391 0.300 1 876 82 82 LYS CG C 24.964 0.300 1 877 82 82 LYS CD C 28.451 0.300 1 878 82 82 LYS CE C 42.073 0.300 1 879 82 82 LYS N N 118.592 0.300 1 880 83 83 ARG H H 7.545 0.030 1 881 83 83 ARG HA H 3.304 0.030 1 882 83 83 ARG HB2 H 1.740 0.030 1 883 83 83 ARG HB3 H 1.740 0.030 1 884 83 83 ARG HG2 H 1.445 0.030 1 885 83 83 ARG HG3 H 1.445 0.030 1 886 83 83 ARG HD2 H 3.091 0.030 2 887 83 83 ARG HD3 H 3.171 0.030 2 888 83 83 ARG C C 175.339 0.300 1 889 83 83 ARG CA C 56.617 0.300 1 890 83 83 ARG CB C 26.489 0.300 1 891 83 83 ARG CG C 27.575 0.300 1 892 83 83 ARG CD C 43.312 0.300 1 893 83 83 ARG N N 116.742 0.300 1 894 84 84 LEU H H 7.451 0.030 1 895 84 84 LEU HA H 4.298 0.030 1 896 84 84 LEU HB2 H 1.268 0.030 2 897 84 84 LEU HB3 H 2.131 0.030 2 898 84 84 LEU HG H 1.304 0.030 1 899 84 84 LEU HD1 H 0.797 0.030 2 900 84 84 LEU HD2 H 0.742 0.030 2 901 84 84 LEU C C 175.445 0.300 1 902 84 84 LEU CA C 54.884 0.300 1 903 84 84 LEU CB C 41.684 0.300 1 904 84 84 LEU CG C 26.632 0.300 1 905 84 84 LEU CD1 C 26.737 0.300 2 906 84 84 LEU CD2 C 21.573 0.300 2 907 84 84 LEU N N 114.718 0.300 1 908 85 85 TYR H H 6.188 0.030 1 909 85 85 TYR HA H 5.258 0.030 1 910 85 85 TYR HB2 H 2.030 0.030 2 911 85 85 TYR HB3 H 3.078 0.030 2 912 85 85 TYR HD1 H 6.393 0.030 1 913 85 85 TYR HD2 H 6.393 0.030 1 914 85 85 TYR HE1 H 6.824 0.030 1 915 85 85 TYR HE2 H 6.824 0.030 1 916 85 85 TYR C C 174.974 0.300 1 917 85 85 TYR CA C 53.300 0.300 1 918 85 85 TYR CB C 39.674 0.300 1 919 85 85 TYR CD1 C 133.216 0.300 1 920 85 85 TYR CD2 C 133.216 0.300 1 921 85 85 TYR CE1 C 117.615 0.300 1 922 85 85 TYR CE2 C 117.615 0.300 1 923 85 85 TYR N N 112.460 0.300 1 924 86 86 ASP H H 8.636 0.030 1 925 86 86 ASP HA H 4.434 0.030 1 926 86 86 ASP HB2 H 2.311 0.030 2 927 86 86 ASP HB3 H 3.348 0.030 2 928 86 86 ASP C C 176.429 0.300 1 929 86 86 ASP CA C 54.371 0.300 1 930 86 86 ASP CB C 43.066 0.300 1 931 86 86 ASP N N 123.551 0.300 1 932 87 87 GLU H H 8.661 0.030 1 933 87 87 GLU HA H 4.075 0.030 1 934 87 87 GLU HB2 H 2.012 0.030 2 935 87 87 GLU HB3 H 2.139 0.030 2 936 87 87 GLU HG2 H 2.340 0.030 1 937 87 87 GLU HG3 H 2.340 0.030 1 938 87 87 GLU C C 177.636 0.300 1 939 87 87 GLU CA C 59.469 0.300 1 940 87 87 GLU CB C 30.208 0.300 1 941 87 87 GLU CG C 36.153 0.300 1 942 87 87 GLU N N 124.474 0.300 1 943 88 88 LYS H H 8.189 0.030 1 944 88 88 LYS HA H 4.493 0.030 1 945 88 88 LYS HB2 H 1.954 0.030 1 946 88 88 LYS HB3 H 1.954 0.030 1 947 88 88 LYS HG2 H 1.472 0.030 2 948 88 88 LYS HG3 H 1.569 0.030 2 949 88 88 LYS HD2 H 1.747 0.030 1 950 88 88 LYS HD3 H 1.747 0.030 1 951 88 88 LYS HE2 H 3.046 0.030 1 952 88 88 LYS HE3 H 3.046 0.030 1 953 88 88 LYS C C 177.294 0.300 1 954 88 88 LYS CA C 57.352 0.300 1 955 88 88 LYS CB C 33.467 0.300 1 956 88 88 LYS CG C 25.409 0.300 1 957 88 88 LYS CD C 28.921 0.300 1 958 88 88 LYS CE C 42.131 0.300 1 959 88 88 LYS N N 116.390 0.300 1 960 89 89 GLN H H 8.577 0.030 1 961 89 89 GLN HA H 4.740 0.030 1 962 89 89 GLN HB2 H 1.749 0.030 2 963 89 89 GLN HB3 H 1.851 0.030 2 964 89 89 GLN HG2 H 2.214 0.030 2 965 89 89 GLN HG3 H 2.313 0.030 2 966 89 89 GLN C C 175.813 0.300 1 967 89 89 GLN CA C 54.082 0.300 1 968 89 89 GLN CB C 29.143 0.300 1 969 89 89 GLN CG C 33.602 0.300 1 970 89 89 GLN N N 121.764 0.300 1 971 90 90 GLN H H 8.451 0.030 1 972 90 90 GLN HA H 4.745 0.030 1 973 90 90 GLN HB2 H 1.860 0.030 1 974 90 90 GLN HB3 H 1.860 0.030 1 975 90 90 GLN HG2 H 3.362 0.030 2 976 90 90 GLN HG3 H 2.791 0.030 2 977 90 90 GLN HE21 H 6.810 0.030 2 978 90 90 GLN C C 172.686 0.300 1 979 90 90 GLN CA C 59.721 0.300 1 980 90 90 GLN CB C 26.482 0.300 1 981 90 90 GLN CG C 33.202 0.300 1 982 90 90 GLN N N 118.174 0.300 1 983 91 91 HIS H H 6.818 0.030 1 984 91 91 HIS HA H 4.278 0.030 1 985 91 91 HIS HB2 H 2.579 0.030 1 986 91 91 HIS HB3 H 2.579 0.030 1 987 91 91 HIS HE1 H 7.765 0.030 1 988 91 91 HIS C C 173.828 0.300 1 989 91 91 HIS CA C 54.418 0.300 1 990 91 91 HIS CB C 29.623 0.300 1 991 91 91 HIS CE1 C 139.696 0.300 1 992 91 91 HIS N N 108.589 0.300 1 993 92 92 ILE H H 7.814 0.030 1 994 92 92 ILE HA H 4.014 0.030 1 995 92 92 ILE HB H 1.649 0.030 1 996 92 92 ILE HG12 H 0.342 0.030 2 997 92 92 ILE HG13 H 0.606 0.030 2 998 92 92 ILE HG2 H 0.119 0.030 1 999 92 92 ILE HD1 H 0.579 0.030 1 1000 92 92 ILE C C 173.755 0.300 1 1001 92 92 ILE CA C 60.544 0.300 1 1002 92 92 ILE CB C 36.978 0.300 1 1003 92 92 ILE CG1 C 26.341 0.300 1 1004 92 92 ILE CG2 C 16.046 0.300 1 1005 92 92 ILE CD1 C 11.877 0.300 1 1006 92 92 ILE N N 124.322 0.300 1 1007 93 93 VAL H H 8.362 0.030 1 1008 93 93 VAL HA H 3.733 0.030 1 1009 93 93 VAL HB H 0.320 0.030 1 1010 93 93 VAL HG1 H 0.575 0.030 2 1011 93 93 VAL HG2 H 0.255 0.030 2 1012 93 93 VAL C C 174.464 0.300 1 1013 93 93 VAL CA C 60.884 0.300 1 1014 93 93 VAL CB C 32.913 0.300 1 1015 93 93 VAL CG1 C 22.273 0.300 2 1016 93 93 VAL CG2 C 21.813 0.300 2 1017 93 93 VAL N N 126.063 0.300 1 1018 94 94 TYR H H 8.236 0.030 1 1019 94 94 TYR HA H 4.655 0.030 1 1020 94 94 TYR HB2 H 2.839 0.030 2 1021 94 94 TYR HB3 H 3.135 0.030 2 1022 94 94 TYR HD1 H 7.045 0.030 1 1023 94 94 TYR HD2 H 7.045 0.030 1 1024 94 94 TYR HE1 H 6.722 0.030 1 1025 94 94 TYR HE2 H 6.722 0.030 1 1026 94 94 TYR C C 175.599 0.300 1 1027 94 94 TYR CA C 57.556 0.300 1 1028 94 94 TYR CB C 38.752 0.300 1 1029 94 94 TYR CD1 C 132.748 0.300 1 1030 94 94 TYR CD2 C 132.748 0.300 1 1031 94 94 TYR CE1 C 117.800 0.300 1 1032 94 94 TYR CE2 C 117.800 0.300 1 1033 94 94 TYR N N 125.089 0.300 1 1034 95 95 CYS H H 8.384 0.030 1 1035 95 95 CYS HA H 4.662 0.030 1 1036 95 95 CYS HB2 H 2.401 0.030 2 1037 95 95 CYS HB3 H 3.356 0.030 2 1038 95 95 CYS HG H 2.461 0.030 1 1039 95 95 CYS C C 174.241 0.300 1 1040 95 95 CYS CA C 56.717 0.300 1 1041 95 95 CYS CB C 28.606 0.300 1 1042 95 95 CYS N N 117.578 0.300 1 1043 96 96 SER H H 7.714 0.030 1 1044 96 96 SER HA H 4.312 0.030 1 1045 96 96 SER HB2 H 3.916 0.030 1 1046 96 96 SER HB3 H 3.916 0.030 1 1047 96 96 SER C C 174.470 0.300 1 1048 96 96 SER CA C 59.892 0.300 1 1049 96 96 SER CB C 63.251 0.300 1 1050 96 96 SER N N 114.328 0.300 1 1051 97 97 ASN HA H 4.588 0.030 1 1052 97 97 ASN HB2 H 2.685 0.030 2 1053 97 97 ASN CA C 54.474 0.300 1 1054 97 97 ASN CB C 41.144 0.300 1 1055 98 98 ASP HA H 4.650 0.030 1 1056 98 98 ASP HB2 H 2.940 0.030 2 1057 98 98 ASP HB3 H 2.843 0.030 2 1058 98 98 ASP CA C 53.386 0.300 1 1059 98 98 ASP CB C 38.274 0.300 1 1060 99 99 LEU HA H 4.261 0.030 1 1061 99 99 LEU HB2 H 1.598 0.030 2 1062 99 99 LEU HB3 H 1.724 0.030 2 1063 99 99 LEU HG H 1.603 0.030 1 1064 99 99 LEU HD1 H 0.941 0.030 2 1065 99 99 LEU HD2 H 0.841 0.030 2 1066 99 99 LEU C C 178.418 0.300 1 1067 99 99 LEU CA C 58.244 0.300 1 1068 99 99 LEU CB C 42.504 0.300 1 1069 99 99 LEU CG C 27.310 0.300 1 1070 99 99 LEU CD1 C 24.410 0.300 2 1071 99 99 LEU CD2 C 24.775 0.300 2 1072 100 100 LEU H H 9.836 0.030 1 1073 100 100 LEU HA H 3.934 0.030 1 1074 100 100 LEU HB2 H 1.721 0.030 1 1075 100 100 LEU HB3 H 1.721 0.030 1 1076 100 100 LEU HG H 1.564 0.030 1 1077 100 100 LEU HD1 H 0.852 0.030 2 1078 100 100 LEU HD2 H 0.756 0.030 2 1079 100 100 LEU C C 178.957 0.300 1 1080 100 100 LEU CA C 58.278 0.300 1 1081 100 100 LEU CB C 42.806 0.300 1 1082 100 100 LEU CD1 C 26.374 0.300 2 1083 100 100 LEU CD2 C 25.144 0.300 2 1084 100 100 LEU N N 118.297 0.300 1 1085 101 101 GLY H H 8.075 0.030 1 1086 101 101 GLY HA2 H 4.054 0.030 2 1087 101 101 GLY HA3 H 4.115 0.030 2 1088 101 101 GLY C C 176.957 0.300 1 1089 101 101 GLY CA C 47.788 0.300 1 1090 101 101 GLY N N 107.176 0.300 1 1091 102 102 ASP H H 7.630 0.030 1 1092 102 102 ASP HA H 4.455 0.030 1 1093 102 102 ASP HB2 H 2.629 0.030 2 1094 102 102 ASP HB3 H 2.895 0.030 2 1095 102 102 ASP C C 178.125 0.300 1 1096 102 102 ASP CA C 56.751 0.300 1 1097 102 102 ASP CB C 40.469 0.300 1 1098 102 102 ASP N N 122.873 0.300 1 1099 103 103 LEU H H 7.833 0.030 1 1100 103 103 LEU HA H 4.063 0.030 1 1101 103 103 LEU HB2 H 1.568 0.030 1 1102 103 103 LEU HB3 H 1.568 0.030 1 1103 103 103 LEU HG H 1.459 0.030 1 1104 103 103 LEU HD1 H 0.717 0.030 2 1105 103 103 LEU HD2 H 0.700 0.030 2 1106 103 103 LEU C C 177.661 0.300 1 1107 103 103 LEU CA C 57.336 0.300 1 1108 103 103 LEU CB C 42.521 0.300 1 1109 103 103 LEU CG C 26.962 0.300 1 1110 103 103 LEU CD1 C 25.558 0.300 2 1111 103 103 LEU CD2 C 25.219 0.300 2 1112 103 103 LEU N N 119.414 0.300 1 1113 104 104 PHE H H 8.384 0.030 1 1114 104 104 PHE HA H 4.419 0.030 1 1115 104 104 PHE HB2 H 3.095 0.030 2 1116 104 104 PHE HB3 H 3.229 0.030 2 1117 104 104 PHE HD1 H 7.101 0.030 1 1118 104 104 PHE HD2 H 7.101 0.030 1 1119 104 104 PHE HE1 H 6.803 0.030 1 1120 104 104 PHE HE2 H 6.803 0.030 1 1121 104 104 PHE HZ H 6.905 0.030 1 1122 104 104 PHE C C 177.181 0.300 1 1123 104 104 PHE CA C 58.814 0.300 1 1124 104 104 PHE CB C 40.050 0.300 1 1125 104 104 PHE CD1 C 130.749 0.300 1 1126 104 104 PHE CD2 C 130.749 0.300 1 1127 104 104 PHE CE1 C 130.494 0.300 1 1128 104 104 PHE CE2 C 130.494 0.300 1 1129 104 104 PHE CZ C 128.428 0.300 1 1130 104 104 PHE N N 114.134 0.300 1 1131 105 105 GLY H H 8.216 0.030 1 1132 105 105 GLY HA2 H 3.985 0.030 1 1133 105 105 GLY HA3 H 3.985 0.030 1 1134 105 105 GLY C C 173.892 0.300 1 1135 105 105 GLY CA C 46.647 0.300 1 1136 105 105 GLY N N 107.145 0.300 1 1137 106 106 VAL H H 7.075 0.030 1 1138 106 106 VAL HA H 4.992 0.030 1 1139 106 106 VAL HB H 2.413 0.030 1 1140 106 106 VAL HG1 H 1.072 0.030 2 1141 106 106 VAL HG2 H 0.815 0.030 2 1142 106 106 VAL C C 174.604 0.300 1 1143 106 106 VAL CA C 57.170 0.300 1 1144 106 106 VAL CB C 34.523 0.300 1 1145 106 106 VAL CG1 C 22.604 0.300 2 1146 106 106 VAL CG2 C 18.677 0.300 2 1147 106 106 VAL N N 108.818 0.300 1 1148 107 107 PRO HA H 4.471 0.030 1 1149 107 107 PRO HB2 H 2.351 0.030 2 1150 107 107 PRO HB3 H 2.108 0.030 2 1151 107 107 PRO HG2 H 2.176 0.030 1 1152 107 107 PRO HG3 H 2.176 0.030 1 1153 107 107 PRO HD2 H 4.004 0.030 2 1154 107 107 PRO HD3 H 3.837 0.030 2 1155 107 107 PRO C C 177.366 0.300 1 1156 107 107 PRO CA C 63.765 0.300 1 1157 107 107 PRO CB C 32.112 0.300 1 1158 107 107 PRO CG C 27.059 0.300 1 1159 107 107 PRO CD C 50.466 0.300 1 1160 108 108 SER H H 7.336 0.030 1 1161 108 108 SER HA H 5.365 0.030 1 1162 108 108 SER HB2 H 3.666 0.030 2 1163 108 108 SER HB3 H 4.040 0.030 2 1164 108 108 SER C C 172.117 0.300 1 1165 108 108 SER CA C 56.834 0.300 1 1166 108 108 SER CB C 65.137 0.300 1 1167 108 108 SER N N 110.853 0.300 1 1168 109 109 PHE H H 8.362 0.030 1 1169 109 109 PHE HA H 4.662 0.030 1 1170 109 109 PHE HB2 H 3.061 0.030 1 1171 109 109 PHE HB3 H 3.061 0.030 1 1172 109 109 PHE HD1 H 6.686 0.030 1 1173 109 109 PHE HD2 H 6.686 0.030 1 1174 109 109 PHE HE1 H 7.138 0.030 1 1175 109 109 PHE HE2 H 7.138 0.030 1 1176 109 109 PHE HZ H 6.801 0.030 1 1177 109 109 PHE C C 171.470 0.300 1 1178 109 109 PHE CA C 56.700 0.300 1 1179 109 109 PHE CB C 40.271 0.300 1 1180 109 109 PHE CD1 C 132.341 0.300 1 1181 109 109 PHE CD2 C 132.341 0.300 1 1182 109 109 PHE CE1 C 130.490 0.300 1 1183 109 109 PHE CE2 C 130.490 0.300 1 1184 109 109 PHE CZ C 129.831 0.300 1 1185 109 109 PHE N N 114.806 0.300 1 1186 110 110 SER H H 8.658 0.030 1 1187 110 110 SER HA H 5.668 0.030 1 1188 110 110 SER HB2 H 3.713 0.030 2 1189 110 110 SER HB3 H 3.913 0.030 2 1190 110 110 SER C C 177.358 0.300 1 1191 110 110 SER CA C 54.339 0.300 1 1192 110 110 SER CB C 63.879 0.300 1 1193 110 110 SER N N 112.250 0.300 1 1194 111 111 VAL H H 10.288 0.030 1 1195 111 111 VAL HA H 3.830 0.030 1 1196 111 111 VAL HB H 1.972 0.030 1 1197 111 111 VAL HG1 H 1.121 0.030 2 1198 111 111 VAL HG2 H 1.483 0.030 2 1199 111 111 VAL CA C 64.351 0.300 1 1200 111 111 VAL CB C 32.742 0.300 1 1201 111 111 VAL CG1 C 24.210 0.300 2 1202 111 111 VAL CG2 C 23.629 0.300 2 1203 111 111 VAL N N 107.055 0.300 1 1204 112 112 LYS H H 7.647 0.030 1 1205 112 112 LYS HA H 3.994 0.030 1 1206 112 112 LYS HB2 H 1.743 0.030 2 1207 112 112 LYS HB3 H 1.365 0.030 2 1208 112 112 LYS HG2 H 0.827 0.030 1 1209 112 112 LYS HG3 H 0.827 0.030 1 1210 112 112 LYS HD2 H 1.092 0.030 2 1211 112 112 LYS HD3 H 1.154 0.030 2 1212 112 112 LYS HE2 H 1.963 0.030 2 1213 112 112 LYS HE3 H 2.332 0.030 2 1214 112 112 LYS C C 177.994 0.300 1 1215 112 112 LYS CA C 58.043 0.300 1 1216 112 112 LYS CB C 32.796 0.300 1 1217 112 112 LYS CG C 25.635 0.300 1 1218 112 112 LYS CD C 29.377 0.300 1 1219 112 112 LYS CE C 41.128 0.300 1 1220 113 113 GLU H H 7.512 0.030 1 1221 113 113 GLU HA H 4.420 0.030 1 1222 113 113 GLU HB2 H 2.365 0.030 2 1223 113 113 GLU HB3 H 2.178 0.030 2 1224 113 113 GLU HG2 H 2.320 0.030 2 1225 113 113 GLU HG3 H 2.103 0.030 2 1226 113 113 GLU C C 176.149 0.300 1 1227 113 113 GLU CA C 54.634 0.300 1 1228 113 113 GLU CB C 27.319 0.300 1 1229 113 113 GLU CG C 36.523 0.300 1 1230 113 113 GLU N N 120.639 0.300 1 1231 114 114 HIS H H 7.495 0.030 1 1232 114 114 HIS HA H 3.933 0.030 1 1233 114 114 HIS HB2 H 2.926 0.030 2 1234 114 114 HIS HB3 H 3.056 0.030 2 1235 114 114 HIS HD2 H 6.952 0.030 1 1236 114 114 HIS HE1 H 7.490 0.030 1 1237 114 114 HIS C C 176.874 0.300 1 1238 114 114 HIS CA C 58.817 0.300 1 1239 114 114 HIS CB C 31.545 0.300 1 1240 114 114 HIS CD2 C 119.688 0.300 1 1241 114 114 HIS CE1 C 138.364 0.300 1 1242 114 114 HIS N N 120.088 0.300 1 1243 115 115 ARG H H 8.520 0.030 1 1244 115 115 ARG HA H 3.910 0.030 1 1245 115 115 ARG HB2 H 1.840 0.030 1 1246 115 115 ARG HB3 H 1.840 0.030 1 1247 115 115 ARG HG2 H 1.612 0.030 1 1248 115 115 ARG HG3 H 1.612 0.030 1 1249 115 115 ARG HD2 H 3.179 0.030 1 1250 115 115 ARG HD3 H 3.179 0.030 1 1251 115 115 ARG C C 179.216 0.300 1 1252 115 115 ARG CA C 59.671 0.300 1 1253 115 115 ARG CB C 29.330 0.300 1 1254 115 115 ARG CG C 27.221 0.300 1 1255 115 115 ARG CD C 43.183 0.300 1 1256 115 115 ARG N N 117.337 0.300 1 1257 116 116 LYS H H 7.816 0.030 1 1258 116 116 LYS HA H 4.008 0.030 1 1259 116 116 LYS HB2 H 1.943 0.030 1 1260 116 116 LYS HB3 H 1.943 0.030 1 1261 116 116 LYS HG2 H 1.384 0.030 2 1262 116 116 LYS HG3 H 1.525 0.030 2 1263 116 116 LYS HE2 H 2.998 0.030 1 1264 116 116 LYS HE3 H 2.998 0.030 1 1265 116 116 LYS C C 178.995 0.300 1 1266 116 116 LYS CA C 59.627 0.300 1 1267 116 116 LYS CB C 32.387 0.300 1 1268 116 116 LYS CG C 25.164 0.300 1 1269 116 116 LYS CD C 29.339 0.300 1 1270 116 116 LYS CE C 42.196 0.300 1 1271 116 116 LYS N N 120.621 0.300 1 1272 117 117 ILE H H 7.807 0.030 1 1273 117 117 ILE HA H 3.443 0.030 1 1274 117 117 ILE HB H 1.706 0.030 1 1275 117 117 ILE HG12 H 0.756 0.030 2 1276 117 117 ILE HG13 H 1.556 0.030 2 1277 117 117 ILE HG2 H 0.529 0.030 1 1278 117 117 ILE HD1 H 0.819 0.030 1 1279 117 117 ILE C C 178.209 0.300 1 1280 117 117 ILE CA C 65.115 0.300 1 1281 117 117 ILE CB C 36.740 0.300 1 1282 117 117 ILE CG1 C 29.057 0.300 1 1283 117 117 ILE CG2 C 17.029 0.300 1 1284 117 117 ILE CD1 C 14.209 0.300 1 1285 117 117 ILE N N 119.555 0.300 1 1286 118 118 TYR H H 8.551 0.030 1 1287 118 118 TYR HA H 4.000 0.030 1 1288 118 118 TYR HB2 H 2.940 0.030 2 1289 118 118 TYR HB3 H 3.024 0.030 2 1290 118 118 TYR HD1 H 7.015 0.030 1 1291 118 118 TYR HD2 H 7.015 0.030 1 1292 118 118 TYR HE1 H 6.466 0.030 1 1293 118 118 TYR HE2 H 6.466 0.030 1 1294 118 118 TYR C C 179.342 0.300 1 1295 118 118 TYR CA C 62.525 0.300 1 1296 118 118 TYR CB C 37.203 0.300 1 1297 118 118 TYR CD1 C 132.053 0.300 1 1298 118 118 TYR CD2 C 132.053 0.300 1 1299 118 118 TYR CE1 C 117.610 0.300 1 1300 118 118 TYR CE2 C 117.610 0.300 1 1301 118 118 TYR N N 119.208 0.300 1 1302 119 119 THR H H 8.298 0.030 1 1303 119 119 THR HA H 4.004 0.030 1 1304 119 119 THR HB H 4.320 0.030 1 1305 119 119 THR HG2 H 1.266 0.030 1 1306 119 119 THR C C 177.012 0.300 1 1307 119 119 THR CA C 67.089 0.300 1 1308 119 119 THR CB C 68.672 0.300 1 1309 119 119 THR CG2 C 21.504 0.300 1 1310 119 119 THR N N 116.675 0.300 1 1311 120 120 MET H H 8.049 0.030 1 1312 120 120 MET HA H 4.118 0.030 1 1313 120 120 MET HB2 H 1.959 0.030 2 1314 120 120 MET HB3 H 1.703 0.030 2 1315 120 120 MET HG2 H 2.262 0.030 2 1316 120 120 MET HG3 H 2.512 0.030 2 1317 120 120 MET HE H 1.452 0.030 1 1318 120 120 MET C C 179.335 0.300 1 1319 120 120 MET CA C 59.375 0.300 1 1320 120 120 MET CB C 32.355 0.300 1 1321 120 120 MET CG C 31.728 0.300 1 1322 120 120 MET CE C 16.181 0.300 1 1323 120 120 MET N N 122.762 0.300 1 1324 121 121 MET H H 8.534 0.030 1 1325 121 121 MET HA H 4.333 0.030 1 1326 121 121 MET HB2 H 1.945 0.030 2 1327 121 121 MET HB3 H 2.160 0.030 2 1328 121 121 MET HG2 H 2.482 0.030 2 1329 121 121 MET HG3 H 2.591 0.030 2 1330 121 121 MET HE H 1.815 0.030 1 1331 121 121 MET C C 179.479 0.300 1 1332 121 121 MET CA C 56.717 0.300 1 1333 121 121 MET CB C 31.012 0.300 1 1334 121 121 MET CG C 31.848 0.300 1 1335 121 121 MET CE C 17.133 0.300 1 1336 121 121 MET N N 117.495 0.300 1 1337 122 122 ALA H H 8.109 0.030 1 1338 122 122 ALA HA H 4.064 0.030 1 1339 122 122 ALA HB H 1.534 0.030 1 1340 122 122 ALA C C 179.859 0.300 1 1341 122 122 ALA CA C 55.156 0.300 1 1342 122 122 ALA CB C 17.945 0.300 1 1343 122 122 ALA N N 123.201 0.300 1 1344 123 123 SER H H 7.645 0.030 1 1345 123 123 SER HA H 4.451 0.030 1 1346 123 123 SER HB2 H 4.073 0.030 1 1347 123 123 SER HB3 H 4.073 0.030 1 1348 123 123 SER C C 175.536 0.300 1 1349 123 123 SER CA C 60.572 0.300 1 1350 123 123 SER CB C 63.409 0.300 1 1351 123 123 SER N N 112.059 0.300 1 1352 124 124 MET H H 7.758 0.030 1 1353 124 124 MET HA H 4.662 0.030 1 1354 124 124 MET HB2 H 2.164 0.030 2 1355 124 124 MET HB3 H 2.228 0.030 2 1356 124 124 MET HG2 H 2.586 0.030 1 1357 124 124 MET HG3 H 2.586 0.030 1 1358 124 124 MET HE H 1.621 0.030 1 1359 124 124 MET C C 175.275 0.300 1 1360 124 124 MET CA C 55.561 0.300 1 1361 124 124 MET CB C 33.852 0.300 1 1362 124 124 MET CG C 32.235 0.300 1 1363 124 124 MET CE C 17.836 0.300 1 1364 124 124 MET N N 118.689 0.300 1 1365 125 125 THR H H 7.542 0.030 1 1366 125 125 THR HA H 4.717 0.030 1 1367 125 125 THR HB H 4.243 0.030 1 1368 125 125 THR HG1 H 4.717 0.030 1 1369 125 125 THR HG2 H 1.077 0.030 1 1370 125 125 THR C C 173.874 0.300 1 1371 125 125 THR CA C 60.577 0.300 1 1372 125 125 THR CB C 70.998 0.300 1 1373 125 125 THR CG2 C 21.775 0.300 1 1374 125 125 THR N N 108.100 0.300 1 1375 126 126 GLY H H 8.183 0.030 1 1376 126 126 GLY HA2 H 4.111 0.030 2 1377 126 126 GLY HA3 H 4.209 0.030 2 1378 126 126 GLY C C 174.550 0.300 1 1379 126 126 GLY CA C 45.553 0.300 1 1380 126 126 GLY N N 108.654 0.300 1 1381 127 127 GLY H H 8.434 0.030 1 1382 127 127 GLY HA2 H 4.112 0.030 2 1383 127 127 GLY CA C 45.240 0.300 1 1384 127 127 GLY N N 108.742 0.300 1 1385 128 128 GLN H H 8.438 0.030 1 1386 128 128 GLN HA H 4.289 0.030 1 1387 128 128 GLN HB2 H 2.003 0.030 2 1388 128 128 GLN CA C 55.880 0.300 1 1389 128 128 GLN CB C 29.748 0.300 1 1390 128 128 GLN N N 119.888 0.300 1 1391 129 129 GLN H H 8.159 0.030 1 1392 129 129 GLN HA H 4.292 0.030 1 1393 129 129 GLN HB2 H 2.000 0.030 2 1394 129 129 GLN HB3 H 2.117 0.030 2 1395 129 129 GLN HG2 H 2.341 0.030 1 1396 129 129 GLN HG3 H 2.341 0.030 1 1397 129 129 GLN C C 175.840 0.300 1 1398 129 129 GLN CA C 56.183 0.300 1 1399 129 129 GLN CB C 29.246 0.300 1 1400 129 129 GLN CG C 33.956 0.300 1 1401 129 129 GLN N N 119.806 0.300 1 1402 130 130 MET H H 8.496 0.030 1 1403 130 130 MET HB2 H 2.122 0.030 2 1404 130 130 MET C C 175.623 0.300 1 1405 130 130 MET CA C 55.458 0.300 1 1406 130 130 MET CB C 33.104 0.300 1 1407 130 130 MET N N 122.558 0.300 1 1408 131 131 GLY H H 8.055 0.030 1 1409 131 131 GLY C C 178.914 0.300 1 1410 131 131 GLY CA C 46.194 0.300 1 1411 131 131 GLY N N 116.464 0.300 1 stop_ save_