data_4205 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the Ets-1 Pointed Domain and Mitogen-activiated Protein Kinase Phosphorylation Site. ; _BMRB_accession_number 4205 _BMRB_flat_file_name bmr4205.str _Entry_type original _Submission_date 1998-09-22 _Accession_date 1998-09-22 _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 Slupsky C. M. . 2 Gentile L. N. . 3 Donaldson L. W. . 4 Mackereth C. D. . 5 Seidel J. J. . 6 Graves B. J. . 7 Mcintosh L. P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 649 "13C chemical shifts" 485 "15N chemical shifts" 116 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 1999-12-22 original author . stop_ _Original_release_date 1999-12-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Slupsky, C.M., Gentile, L.N., Donaldson, L.W., Mackereth, C.D., Seidel, J.J., Graves, B.J., and McIntosh, L.P., "Structure of the Ets-1 Pointed Domain and Mitogen-activiated Protein Kinase Phosphorylation Site," Proc. Natl. Acad. Sci. U.S.A. 95, 12129-12134 (1998). ; _Citation_title ; Structure of the Ets-1 Pointed Domain and Mitogen-activiated Protein Kinase Phosphorylation Site. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 98445336 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Slupsky C. M. . 2 Gentile L. N. . 3 Donaldson L. W. . 4 Mackereth C. D. . 5 Seidel J. J. . 6 Graves B. J. . 7 Mcintosh L. P. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences USA' _Journal_volume 95 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 12129 _Page_last 12134 _Year 1998 _Details . loop_ _Keyword 'Ets-1 transcription factor' 'MAP kinase site' phosphorylation 'Pointed domain' stop_ save_ ################################## # Molecular system description # ################################## save_system_Ets-1_Pointed _Saveframe_category molecular_system _Mol_system_name 'Ets-1 Pointed' _Abbreviation_common Ets-1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Ets-1 PNT' $Ets-1_PNT stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'fully reduced' loop_ _Biological_function 'MAP kinase phosphorylation site' stop_ _Database_query_date . _Details 'Ets-1 Pointed domain, Ets-1 PNT monomer' save_ ######################## # Monomeric polymers # ######################## save_Ets-1_PNT _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'ETS-1 Pointed domain' _Abbreviation_common 'Ets-1 PNT' _Molecular_mass 12553.5 _Mol_thiol_state . _Details ; This is a fragment of Ets-1 (corresponding to residues 29-138) containing the Pointed domain and an N-terminal MAP kinase phosphorylation site. ; ############################## # Polymer residue sequence # ############################## _Residue_count 110 _Mol_residue_sequence ; MECADVPLLTPSSKEMMSQA LKATFSGFTKEQQRLGIPKD PRQWTETHVRDWVMWAVNEF SLKGVDFQKFCMSGAALCAL GKECFLELAPDFVGDILWEH LEILQKEDVK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLU 3 CYS 4 ALA 5 ASP 6 VAL 7 PRO 8 LEU 9 LEU 10 THR 11 PRO 12 SER 13 SER 14 LYS 15 GLU 16 MET 17 MET 18 SER 19 GLN 20 ALA 21 LEU 22 LYS 23 ALA 24 THR 25 PHE 26 SER 27 GLY 28 PHE 29 THR 30 LYS 31 GLU 32 GLN 33 GLN 34 ARG 35 LEU 36 GLY 37 ILE 38 PRO 39 LYS 40 ASP 41 PRO 42 ARG 43 GLN 44 TRP 45 THR 46 GLU 47 THR 48 HIS 49 VAL 50 ARG 51 ASP 52 TRP 53 VAL 54 MET 55 TRP 56 ALA 57 VAL 58 ASN 59 GLU 60 PHE 61 SER 62 LEU 63 LYS 64 GLY 65 VAL 66 ASP 67 PHE 68 GLN 69 LYS 70 PHE 71 CYS 72 MET 73 SER 74 GLY 75 ALA 76 ALA 77 LEU 78 CYS 79 ALA 80 LEU 81 GLY 82 LYS 83 GLU 84 CYS 85 PHE 86 LEU 87 GLU 88 LEU 89 ALA 90 PRO 91 ASP 92 PHE 93 VAL 94 GLY 95 ASP 96 ILE 97 LEU 98 TRP 99 GLU 100 HIS 101 LEU 102 GLU 103 ILE 104 LEU 105 GLN 106 LYS 107 GLU 108 ASP 109 VAL 110 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-14 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 16426 "murine Ets-1" 100.00 113 98.18 98.18 1.42e-72 PDB 2JV3 "Ets-1 Pnt Domain (29-138) Nmr Structure Ensemble" 100.00 110 100.00 100.00 2.77e-74 PDB 2KMD "Ras Signaling Requires Dynamic Properties Of Ets1 For Phosphorylation- Enhanced Binding To Co-Activator Cbp" 100.00 113 98.18 98.18 1.42e-72 DBJ BAC36266 "unnamed protein product [Mus musculus]" 100.00 440 98.18 98.18 1.81e-70 DBJ BAE40197 "unnamed protein product [Mus musculus]" 100.00 440 100.00 100.00 5.81e-72 DBJ BAF84529 "unnamed protein product [Homo sapiens]" 100.00 441 97.27 99.09 2.88e-70 DBJ BAG62940 "unnamed protein product [Homo sapiens]" 100.00 300 98.18 100.00 3.70e-73 DBJ BAG72856 "v-ets erythroblastosis virus E26 oncogene homolog 1 [synthetic construct]" 100.00 485 98.18 100.00 1.16e-71 EMBL CAA32903 "alternate cets-1b protein [Homo sapiens]" 100.00 354 98.18 100.00 9.34e-72 EMBL CAA32904 "unnamed protein product [Homo sapiens]" 100.00 441 98.18 100.00 3.61e-71 EMBL CAA37904 "proto-oncogene [Mus musculus]" 100.00 440 100.00 100.00 5.81e-72 EMBL CAE45783 "hypothetical protein [Homo sapiens]" 100.00 485 98.18 100.00 1.16e-71 EMBL CAG47050 "ETS1 [Homo sapiens]" 100.00 441 98.18 100.00 2.35e-71 GB AAA21093 "proto-oncogene [Rattus norvegicus]" 100.00 441 99.09 100.00 1.12e-71 GB AAA52410 "ets-1 protein [Homo sapiens]" 100.00 441 98.18 100.00 3.61e-71 GB AAA63299 "EGF receptor-related protein [Mus musculus domesticus]" 100.00 440 99.09 99.09 8.94e-71 GB AAH10588 "Ets1 protein [Mus musculus]" 100.00 440 100.00 100.00 5.81e-72 GB AAH13089 "Ets1 protein, partial [Mus musculus]" 82.73 393 100.00 100.00 2.44e-58 REF NP_001033731 "protein C-ets-1 isoform 2 [Mus musculus]" 100.00 353 100.00 100.00 2.00e-72 REF NP_001076130 "protein C-ets-1 [Oryctolagus cuniculus]" 100.00 441 97.27 99.09 2.33e-70 REF NP_001092576 "protein C-ets-1 [Bos taurus]" 100.00 441 97.27 100.00 8.78e-71 REF NP_001137292 "protein C-ets-1 isoform 1 [Homo sapiens]" 100.00 485 98.18 100.00 1.16e-71 REF NP_001156358 "protein C-ets-1 [Sus scrofa]" 100.00 485 97.27 100.00 5.16e-70 SP P14921 "RecName: Full=Protein C-ets-1; AltName: Full=p54" 100.00 441 98.18 100.00 3.61e-71 SP P27577 "RecName: Full=Protein C-ets-1; AltName: Full=p54" 100.00 440 100.00 100.00 5.81e-72 SP P41156 "RecName: Full=Protein C-ets-1; AltName: Full=p54" 100.00 441 99.09 100.00 1.12e-71 TPG DAA13872 "TPA: v-ets erythroblastosis virus E26 oncogene homolog 1 [Bos taurus]" 100.00 441 97.27 100.00 8.78e-71 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Cell_type _Fraction _Gene_mnemonic $Ets-1_PNT 'House Mouse' 10090 Eukaryota Metazoa Mus musculus B-lymphocyte nucleus ets-1 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 $Ets-1_PNT 'recombinant technology' 'Escherichia coli' Escherichia coli 'BL21 (DE3)' . 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 _Concentration_min_value _Isotopic_labeling $Ets-1_PNT . mM 1.2 '[U-99% 15N; U-99% 13C]' KPO4 10 mM . . KCl 10 mM . . DTT 10 mM . . stop_ save_ ############################ # Computer software used # ############################ save_NMRpipe _Saveframe_category software _Name NMRPipe _Version . _Details . save_ save_PIPP _Saveframe_category software _Name PIPP _Version . _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer VARIAN _Model UNITY _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HSQC _Sample_label $sample_1 save_ save_13C-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-HSQC _Sample_label $sample_1 save_ save_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_HNHB_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _Sample_label $sample_1 save_ save_CBCA(CO)NNH_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NNH _Sample_label $sample_1 save_ save_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH _Sample_label $sample_1 save_ save_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _Sample_label $sample_1 save_ save_15N-EDITED-NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-EDITED-NOESY _Sample_label $sample_1 save_ save_13C-EDITED-NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-EDITED-NOESY _Sample_label $sample_1 save_ save_2D-NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-NOESY _Sample_label $sample_1 save_ save_15N-EDITED_TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-EDITED TOCSY' _Sample_label $sample_1 save_ save_HCCHTOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name HCCHTOCSY _Sample_label $sample_1 save_ save_HMBC_13 _Saveframe_category NMR_applied_experiment _Experiment_name HMBC _Sample_label $sample_1 save_ save_2D-COSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-COSY _Sample_label $sample_1 save_ save_HMQC-J_15 _Saveframe_category NMR_applied_experiment _Experiment_name HMQC-J _Sample_label $sample_1 save_ save_HNHA_16 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label $sample_1 save_ save_LONG_RANGE_13Cg-15N_and_-13C'_SPIN_ECHO_17 _Saveframe_category NMR_applied_experiment _Experiment_name "LONG RANGE 13Cg-15N and -13C' SPIN ECHO" _Sample_label $sample_1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NNH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-EDITED-NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name 13C-EDITED-NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-EDITED TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name HCCHTOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_13 _Saveframe_category NMR_applied_experiment _Experiment_name HMBC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_14 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_15 _Saveframe_category NMR_applied_experiment _Experiment_name HMQC-J _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_16 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_17 _Saveframe_category NMR_applied_experiment _Experiment_name "LONG RANGE 13Cg-15N and -13C' SPIN ECHO" _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 20 . mM pH* 6.5 0.2 n/a pressure 1.0 . atm temperature 303 2 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_ref _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 carbons' ppm 0.00 . direct cylindrical external_to_the_sample parallel_to_Bo . DSS H 1 'methyl protons' ppm 0.0 . direct cylindrical external_to_the_sample parallel_to_Bo . DSS N 15 'methyl protons' ppm 0.0 . 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_chem_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_ref _Mol_system_component_name 'Ets-1 PNT' _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 . 2 GLU HA H 4.36 0.03 1 2 . 2 GLU HB2 H 2.06 0.03 2 3 . 2 GLU HB3 H 1.94 0.03 2 4 . 2 GLU HG2 H 2.27 0.03 1 5 . 2 GLU HG3 H 2.27 0.03 1 6 . 2 GLU CA C 56.42 0.50 1 7 . 2 GLU CB C 30.31 0.50 1 8 . 2 GLU CG C 36.25 0.50 1 9 . 3 CYS H H 8.56 0.03 1 10 . 3 CYS HA H 4.46 0.03 1 11 . 3 CYS HB2 H 2.92 0.03 1 12 . 3 CYS HB3 H 2.92 0.03 1 13 . 3 CYS C C 173.76 0.50 1 14 . 3 CYS CA C 58.44 0.50 1 15 . 3 CYS CB C 28.18 0.50 1 16 . 3 CYS N N 120.99 0.25 1 17 . 4 ALA H H 8.46 0.03 1 18 . 4 ALA HA H 4.34 0.03 1 19 . 4 ALA HB H 1.38 0.03 1 20 . 4 ALA C C 177.07 0.50 1 21 . 4 ALA CA C 52.46 0.50 1 22 . 4 ALA CB C 19.56 0.50 1 23 . 4 ALA N N 126.57 0.25 1 24 . 5 ASP H H 8.23 0.03 1 25 . 5 ASP HA H 4.58 0.03 1 26 . 5 ASP HB2 H 2.67 0.03 2 27 . 5 ASP HB3 H 2.57 0.03 2 28 . 5 ASP C C 175.68 0.50 1 29 . 5 ASP CA C 54.32 0.50 1 30 . 5 ASP CB C 41.17 0.50 1 31 . 5 ASP N N 119.73 0.25 1 32 . 6 VAL H H 7.93 0.03 1 33 . 6 VAL HA H 4.39 0.03 1 34 . 6 VAL HB H 2.08 0.03 1 35 . 6 VAL HG1 H 0.95 0.03 1 36 . 6 VAL HG2 H 0.93 0.03 1 37 . 6 VAL CA C 59.83 0.50 1 38 . 6 VAL CB C 32.70 0.50 1 39 . 6 VAL CG1 C 21.18 0.50 1 40 . 6 VAL CG2 C 20.36 0.50 1 41 . 6 VAL N N 121.37 0.25 1 42 . 7 PRO HA H 4.39 0.03 1 43 . 7 PRO HB2 H 1.86 0.03 2 44 . 7 PRO HB3 H 2.27 0.03 2 45 . 7 PRO HG2 H 1.99 0.03 1 46 . 7 PRO HG3 H 1.99 0.03 1 47 . 7 PRO HD2 H 3.67 0.03 2 48 . 7 PRO HD3 H 3.81 0.03 2 49 . 7 PRO C C 176.49 0.50 1 50 . 7 PRO CA C 63.00 0.50 1 51 . 7 PRO CB C 32.08 0.50 1 52 . 7 PRO CG C 27.31 0.50 1 53 . 7 PRO CD C 50.85 0.50 1 54 . 8 LEU H H 8.22 0.03 1 55 . 8 LEU HA H 4.31 0.03 1 56 . 8 LEU HB2 H 1.60 0.03 1 57 . 8 LEU HB3 H 1.57 0.03 1 58 . 8 LEU HG H 1.62 0.03 1 59 . 8 LEU HD1 H 0.93 0.03 1 60 . 8 LEU HD2 H 0.88 0.03 1 61 . 8 LEU C C 177.07 0.50 1 62 . 8 LEU CA C 55.06 0.50 1 63 . 8 LEU CB C 42.43 0.50 1 64 . 8 LEU CG C 27.00 0.50 1 65 . 8 LEU CD1 C 24.74 0.50 1 66 . 8 LEU CD2 C 23.78 0.50 1 67 . 8 LEU N N 122.39 0.25 1 68 . 9 LEU H H 8.20 0.03 1 69 . 9 LEU HA H 3.43 0.03 1 70 . 9 LEU HB2 H 1.59 0.03 1 71 . 9 LEU HB3 H 1.59 0.03 1 72 . 9 LEU HG H 1.78 0.03 1 73 . 9 LEU HD1 H 0.88 0.03 1 74 . 9 LEU HD2 H 0.88 0.03 1 75 . 9 LEU C C 176.83 0.50 1 76 . 9 LEU CA C 54.84 0.50 1 77 . 9 LEU CB C 42.54 0.50 1 78 . 9 LEU CG C 27.00 0.50 1 79 . 9 LEU CD1 C 24.85 0.50 1 80 . 9 LEU CD2 C 23.68 0.50 1 81 . 9 LEU N N 123.26 0.25 1 82 . 10 THR H H 8.13 0.03 1 83 . 10 THR HA H 4.60 0.03 1 84 . 10 THR HB H 4.22 0.03 1 85 . 10 THR HG2 H 1.23 0.03 1 86 . 10 THR CA C 59.51 0.50 1 87 . 10 THR CB C 69.50 0.50 1 88 . 10 THR CG2 C 21.47 0.50 1 89 . 10 THR N N 117.06 0.25 1 90 . 11 PRO HA H 4.41 0.03 1 91 . 11 PRO HB2 H 1.97 0.03 2 92 . 11 PRO HB3 H 2.32 0.03 2 93 . 11 PRO HG2 H 2.07 0.03 1 94 . 11 PRO HG3 H 2.07 0.03 1 95 . 11 PRO HD2 H 3.73 0.03 2 96 . 11 PRO HD3 H 3.84 0.03 2 97 . 11 PRO C C 176.38 0.50 1 98 . 11 PRO CA C 63.56 0.50 1 99 . 11 PRO CB C 32.20 0.50 1 100 . 11 PRO CG C 27.50 0.50 1 101 . 11 PRO CD C 51.02 0.50 1 102 . 13 SER HA H 4.42 0.03 1 103 . 13 SER HB2 H 3.92 0.03 2 104 . 13 SER HB3 H 4.01 0.03 2 105 . 13 SER C C 175.53 0.50 1 106 . 13 SER CA C 59.13 0.50 1 107 . 13 SER CB C 63.71 0.50 1 108 . 14 LYS H H 8.37 0.03 1 109 . 14 LYS C C 180.14 0.50 1 110 . 14 LYS CA C 57.99 0.50 1 111 . 14 LYS CB C 32.59 0.50 1 112 . 14 LYS CG C 25.00 0.50 1 113 . 14 LYS N N 122.99 0.25 1 114 . 15 GLU H H 8.31 0.03 1 115 . 15 GLU HA H 4.19 0.03 1 116 . 15 GLU HB2 H 1.97 0.03 2 117 . 15 GLU HB3 H 2.03 0.03 2 118 . 15 GLU HG2 H 2.29 0.03 1 119 . 15 GLU HG3 H 2.29 0.03 1 120 . 15 GLU C C 177.75 0.50 1 121 . 15 GLU CA C 58.10 0.50 1 122 . 15 GLU CB C 29.76 0.50 1 123 . 15 GLU CG C 36.44 0.50 1 124 . 15 GLU N N 120.58 0.25 1 125 . 16 MET H H 8.14 0.03 1 126 . 16 MET HA H 4.38 0.03 1 127 . 16 MET HB2 H 2.11 0.03 1 128 . 16 MET HB3 H 2.11 0.03 1 129 . 16 MET HG2 H 2.55 0.03 2 130 . 16 MET HG3 H 2.66 0.03 2 131 . 16 MET C C 177.65 0.50 1 132 . 16 MET CA C 56.77 0.50 1 133 . 16 MET CB C 32.82 0.50 1 134 . 16 MET CG C 32.18 0.50 1 135 . 16 MET N N 119.72 0.25 1 136 . 17 MET H H 8.24 0.03 1 137 . 17 MET HA H 4.37 0.03 1 138 . 17 MET HB2 H 2.13 0.03 2 139 . 17 MET HB3 H 2.28 0.03 2 140 . 17 MET HG2 H 2.55 0.03 2 141 . 17 MET HG3 H 2.63 0.03 2 142 . 17 MET HE H 2.10 0.03 1 143 . 17 MET CA C 56.95 0.50 1 144 . 17 MET CB C 32.66 0.50 1 145 . 17 MET CG C 32.18 0.50 1 146 . 17 MET CE C 16.82 0.50 1 147 . 17 MET N N 120.50 0.25 1 148 . 18 SER H H 8.28 0.03 1 149 . 18 SER HA H 4.30 0.03 1 150 . 18 SER HB2 H 3.97 0.03 2 151 . 18 SER HB3 H 4.00 0.03 2 152 . 18 SER CA C 60.26 0.50 1 153 . 18 SER CB C 63.19 0.50 1 154 . 18 SER N N 116.15 0.25 1 155 . 19 GLN H H 8.28 0.03 1 156 . 19 GLN HA H 4.18 0.03 1 157 . 19 GLN HB2 H 2.13 0.03 1 158 . 19 GLN HB3 H 2.13 0.03 1 159 . 19 GLN HG2 H 2.46 0.03 1 160 . 19 GLN HG3 H 2.46 0.03 1 161 . 19 GLN HE21 H 7.61 0.03 1 162 . 19 GLN HE22 H 6.82 0.03 1 163 . 19 GLN C C 177.36 0.50 1 164 . 19 GLN CA C 57.57 0.50 1 165 . 19 GLN CB C 28.77 0.50 1 166 . 19 GLN CG C 33.81 0.50 1 167 . 19 GLN CD C 180.03 0.50 1 168 . 19 GLN N N 121.21 0.25 1 169 . 19 GLN NE2 N 112.65 0.25 1 170 . 20 ALA H H 8.10 0.03 1 171 . 20 ALA HA H 4.25 0.03 1 172 . 20 ALA HB H 1.47 0.03 1 173 . 20 ALA C C 179.24 0.50 1 174 . 20 ALA CA C 53.84 0.50 1 175 . 20 ALA CB C 18.70 0.50 1 176 . 20 ALA N N 123.37 0.25 1 177 . 21 LEU H H 8.04 0.03 1 178 . 21 LEU HA H 4.12 0.03 1 179 . 21 LEU HB2 H 1.68 0.03 1 180 . 21 LEU HB3 H 1.54 0.03 1 181 . 21 LEU HG H 1.63 0.03 1 182 . 21 LEU HD1 H 0.90 0.03 1 183 . 21 LEU HD2 H 0.87 0.03 1 184 . 21 LEU C C 178.08 0.50 1 185 . 21 LEU CA C 56.62 0.50 1 186 . 21 LEU CB C 42.08 0.50 1 187 . 21 LEU CG C 26.98 0.50 1 188 . 21 LEU CD1 C 25.01 0.50 1 189 . 21 LEU CD2 C 24.00 0.50 1 190 . 21 LEU N N 120.06 0.25 1 191 . 22 LYS H H 8.00 0.03 1 192 . 22 LYS HA H 4.06 0.03 1 193 . 22 LYS HB2 H 1.90 0.03 1 194 . 22 LYS HB3 H 1.90 0.03 1 195 . 22 LYS HG2 H 1.47 0.03 2 196 . 22 LYS HG3 H 1.60 0.03 2 197 . 22 LYS HD2 H 1.73 0.03 1 198 . 22 LYS HD3 H 1.73 0.03 1 199 . 22 LYS HE2 H 3.01 0.03 1 200 . 22 LYS HE3 H 3.01 0.03 1 201 . 22 LYS C C 178.20 0.50 1 202 . 22 LYS CA C 58.59 0.50 1 203 . 22 LYS CB C 32.49 0.50 1 204 . 22 LYS CG C 25.42 0.50 1 205 . 22 LYS CD C 29.30 0.50 1 206 . 22 LYS CE C 42.13 0.50 1 207 . 22 LYS N N 119.40 0.25 1 208 . 23 ALA H H 8.06 0.03 1 209 . 23 ALA HA H 4.31 0.03 1 210 . 23 ALA HB H 1.42 0.03 1 211 . 23 ALA C C 179.37 0.50 1 212 . 23 ALA CA C 53.91 0.50 1 213 . 23 ALA CB C 18.67 0.50 1 214 . 23 ALA N N 122.42 0.25 1 215 . 24 THR H H 7.96 0.03 1 216 . 24 THR HA H 4.14 0.03 1 217 . 24 THR HB H 4.14 0.03 1 218 . 24 THR HG2 H 1.00 0.03 1 219 . 24 THR C C 176.35 0.50 1 220 . 24 THR CA C 64.47 0.50 1 221 . 24 THR CB C 69.20 0.50 1 222 . 24 THR CG2 C 21.99 0.50 1 223 . 24 THR N N 114.69 0.25 1 224 . 25 PHE H H 8.39 0.03 1 225 . 25 PHE HA H 4.91 0.03 1 226 . 25 PHE HB2 H 3.07 0.03 1 227 . 25 PHE HB3 H 3.27 0.03 1 228 . 25 PHE HD1 H 7.08 0.03 1 229 . 25 PHE HD2 H 7.08 0.03 1 230 . 25 PHE HE1 H 7.29 0.03 1 231 . 25 PHE HE2 H 7.29 0.03 1 232 . 25 PHE HZ H 6.53 0.03 1 233 . 25 PHE CA C 58.46 0.50 1 234 . 25 PHE CB C 38.26 0.50 1 235 . 25 PHE CD1 C 130.68 0.50 1 236 . 25 PHE CD2 C 130.68 0.50 1 237 . 25 PHE N N 119.55 0.25 1 238 . 26 SER H H 8.21 0.03 1 239 . 26 SER HA H 4.40 0.03 1 240 . 26 SER HB2 H 4.13 0.03 1 241 . 26 SER HB3 H 4.13 0.03 1 242 . 26 SER C C 176.67 0.50 1 243 . 26 SER CA C 61.61 0.50 1 244 . 26 SER CB C 62.95 0.50 1 245 . 26 SER N N 117.25 0.25 1 246 . 27 GLY H H 9.01 0.03 1 247 . 27 GLY HA2 H 4.19 0.03 2 248 . 27 GLY HA3 H 4.43 0.03 2 249 . 27 GLY C C 175.99 0.50 1 250 . 27 GLY CA C 46.73 0.50 1 251 . 27 GLY N N 110.61 0.25 1 252 . 28 PHE H H 7.86 0.03 1 253 . 28 PHE HA H 3.48 0.03 1 254 . 28 PHE HB2 H 2.86 0.03 1 255 . 28 PHE HB3 H 1.85 0.03 1 256 . 28 PHE HD1 H 6.50 0.03 1 257 . 28 PHE HD2 H 6.50 0.03 1 258 . 28 PHE HE1 H 7.06 0.03 1 259 . 28 PHE HE2 H 7.06 0.03 1 260 . 28 PHE HZ H 6.90 0.03 1 261 . 28 PHE C C 176.15 0.50 1 262 . 28 PHE CA C 59.21 0.50 1 263 . 28 PHE CB C 37.68 0.50 1 264 . 28 PHE CD1 C 132.46 0.50 1 265 . 28 PHE CD2 C 132.46 0.50 1 266 . 28 PHE CE1 C 130.13 0.50 1 267 . 28 PHE CE2 C 130.13 0.50 1 268 . 28 PHE CZ C 129.06 0.50 1 269 . 28 PHE N N 121.52 0.25 1 270 . 29 THR H H 7.61 0.03 1 271 . 29 THR HA H 4.04 0.03 1 272 . 29 THR HB H 4.17 0.03 1 273 . 29 THR HG2 H 1.26 0.03 1 274 . 29 THR C C 176.57 0.50 1 275 . 29 THR CA C 65.75 0.50 1 276 . 29 THR CB C 68.44 0.50 1 277 . 29 THR CG2 C 22.07 0.50 1 278 . 29 THR N N 114.28 0.25 1 279 . 30 LYS H H 7.40 0.03 1 280 . 30 LYS HA H 4.06 0.03 1 281 . 30 LYS HB2 H 1.93 0.03 1 282 . 30 LYS HB3 H 1.93 0.03 1 283 . 30 LYS HG2 H 1.52 0.03 1 284 . 30 LYS HG3 H 1.52 0.03 1 285 . 30 LYS HD2 H 1.75 0.03 1 286 . 30 LYS HD3 H 1.75 0.03 1 287 . 30 LYS HE2 H 3.05 0.03 1 288 . 30 LYS HE3 H 3.05 0.03 1 289 . 30 LYS C C 178.86 0.50 1 290 . 30 LYS CA C 59.01 0.50 1 291 . 30 LYS CB C 32.13 0.50 1 292 . 30 LYS CG C 24.97 0.50 1 293 . 30 LYS CD C 29.25 0.50 1 294 . 30 LYS CE C 42.07 0.50 1 295 . 30 LYS N N 119.42 0.25 1 296 . 31 GLU H H 6.97 0.03 1 297 . 31 GLU HA H 4.44 0.03 1 298 . 31 GLU HB2 H 1.69 0.03 1 299 . 31 GLU HB3 H 1.69 0.03 1 300 . 31 GLU HG2 H 2.29 0.03 1 301 . 31 GLU HG3 H 2.29 0.03 1 302 . 31 GLU C C 177.99 0.50 1 303 . 31 GLU CA C 57.66 0.50 1 304 . 31 GLU CB C 29.60 0.50 1 305 . 31 GLU CG C 34.60 0.50 1 306 . 31 GLU N N 122.34 0.25 1 307 . 32 GLN H H 8.26 0.03 1 308 . 32 GLN HA H 3.33 0.03 1 309 . 32 GLN HB2 H 1.84 0.03 1 310 . 32 GLN HB3 H 1.84 0.03 1 311 . 32 GLN HG2 H 1.36 0.03 2 312 . 32 GLN HG3 H 1.55 0.03 2 313 . 32 GLN HE21 H 6.38 0.03 1 314 . 32 GLN HE22 H 6.95 0.03 1 315 . 32 GLN C C 178.49 0.50 1 316 . 32 GLN CA C 59.09 0.50 1 317 . 32 GLN CB C 28.62 0.50 1 318 . 32 GLN CG C 34.66 0.50 1 319 . 32 GLN CD C 179.14 0.50 1 320 . 32 GLN N N 118.51 0.25 1 321 . 32 GLN NE2 N 110.99 0.25 1 322 . 33 GLN H H 7.37 0.03 1 323 . 33 GLN HA H 3.96 0.03 1 324 . 33 GLN HB2 H 2.06 0.03 1 325 . 33 GLN HB3 H 2.06 0.03 1 326 . 33 GLN HG2 H 2.32 0.03 2 327 . 33 GLN HG3 H 2.45 0.03 2 328 . 33 GLN HE21 H 7.37 0.03 1 329 . 33 GLN HE22 H 6.75 0.03 1 330 . 33 GLN C C 178.30 0.50 1 331 . 33 GLN CA C 58.08 0.50 1 332 . 33 GLN CB C 28.41 0.50 1 333 . 33 GLN CG C 33.72 0.50 1 334 . 33 GLN CD C 179.92 0.50 1 335 . 33 GLN N N 116.14 0.25 1 336 . 33 GLN NE2 N 111.49 0.25 1 337 . 34 ARG H H 7.89 0.03 1 338 . 34 ARG HA H 3.97 0.03 1 339 . 34 ARG HB2 H 1.90 0.03 2 340 . 34 ARG HB3 H 1.94 0.03 2 341 . 34 ARG HG2 H 1.43 0.03 2 342 . 34 ARG HG3 H 1.62 0.03 2 343 . 34 ARG HD2 H 3.06 0.03 1 344 . 34 ARG HD3 H 3.06 0.03 1 345 . 34 ARG C C 178.15 0.50 1 346 . 34 ARG CA C 59.52 0.50 1 347 . 34 ARG CB C 31.55 0.50 1 348 . 34 ARG CG C 28.09 0.50 1 349 . 34 ARG CD C 43.42 0.50 1 350 . 34 ARG N N 121.13 0.25 1 351 . 35 LEU H H 8.04 0.03 1 352 . 35 LEU HA H 4.36 0.03 1 353 . 35 LEU HB2 H 2.29 0.03 1 354 . 35 LEU HB3 H 2.29 0.03 1 355 . 35 LEU HG H 1.52 0.03 1 356 . 35 LEU HD1 H 0.86 0.03 1 357 . 35 LEU HD2 H 0.83 0.03 1 358 . 35 LEU C C 177.47 0.50 1 359 . 35 LEU CA C 54.30 0.50 1 360 . 35 LEU CB C 43.33 0.50 1 361 . 35 LEU CG C 26.83 0.50 1 362 . 35 LEU CD1 C 25.78 0.50 1 363 . 35 LEU CD2 C 21.98 0.50 1 364 . 35 LEU N N 114.60 0.25 1 365 . 36 GLY H H 7.54 0.03 1 366 . 36 GLY HA2 H 3.83 0.03 1 367 . 36 GLY HA3 H 3.83 0.03 1 368 . 36 GLY C C 174.85 0.50 1 369 . 36 GLY CA C 46.81 0.50 1 370 . 36 GLY N N 110.64 0.25 1 371 . 37 ILE H H 7.83 0.03 1 372 . 37 ILE HA H 3.48 0.03 1 373 . 37 ILE HB H 1.21 0.03 1 374 . 37 ILE HG12 H 0.74 0.03 2 375 . 37 ILE HG13 H 1.40 0.03 2 376 . 37 ILE HG2 H 0.30 0.03 1 377 . 37 ILE HD1 H 0.64 0.03 1 378 . 37 ILE CA C 59.05 0.50 1 379 . 37 ILE CB C 39.75 0.50 1 380 . 37 ILE CG2 C 16.12 0.50 1 381 . 37 ILE CD1 C 13.72 0.50 1 382 . 37 ILE N N 121.76 0.25 1 383 . 38 PRO HA H 4.27 0.03 1 384 . 38 PRO HB2 H 1.82 0.03 2 385 . 38 PRO HB3 H 2.54 0.03 2 386 . 38 PRO HG2 H 2.00 0.03 1 387 . 38 PRO HG3 H 2.00 0.03 1 388 . 38 PRO HD2 H 2.67 0.03 2 389 . 38 PRO HD3 H 3.18 0.03 2 390 . 38 PRO C C 176.38 0.50 1 391 . 38 PRO CA C 62.70 0.50 1 392 . 38 PRO CB C 32.80 0.50 1 393 . 38 PRO CD C 50.36 0.50 1 394 . 39 LYS H H 8.40 0.03 1 395 . 39 LYS HA H 3.88 0.03 1 396 . 39 LYS HB2 H 1.75 0.03 1 397 . 39 LYS HB3 H 1.75 0.03 1 398 . 39 LYS HG2 H 1.42 0.03 2 399 . 39 LYS HG3 H 1.50 0.03 2 400 . 39 LYS HD2 H 1.65 0.03 1 401 . 39 LYS HD3 H 1.65 0.03 1 402 . 39 LYS C C 175.67 0.50 1 403 . 39 LYS CA C 58.73 0.50 1 404 . 39 LYS CB C 32.63 0.50 1 405 . 39 LYS CG C 24.96 0.50 1 406 . 39 LYS CD C 29.02 0.50 1 407 . 39 LYS N N 122.44 0.25 1 408 . 40 ASP H H 7.48 0.03 1 409 . 40 ASP HA H 4.68 0.03 1 410 . 40 ASP HB2 H 2.43 0.03 2 411 . 40 ASP HB3 H 2.75 0.03 2 412 . 40 ASP CA C 49.56 0.50 1 413 . 40 ASP CB C 42.45 0.50 1 414 . 40 ASP N N 115.73 0.25 1 415 . 41 PRO HA H 1.18 0.03 1 416 . 41 PRO HB2 H -0.29 0.03 2 417 . 41 PRO HB3 H 0.41 0.03 2 418 . 41 PRO HG2 H 0.77 0.03 2 419 . 41 PRO HG3 H 1.06 0.03 2 420 . 41 PRO HD2 H 3.35 0.03 2 421 . 41 PRO HD3 H 3.47 0.03 2 422 . 41 PRO C C 177.36 0.50 1 423 . 41 PRO CA C 61.69 0.50 1 424 . 41 PRO CB C 30.00 0.50 1 425 . 41 PRO CG C 27.25 0.50 1 426 . 41 PRO CD C 50.09 0.50 1 427 . 42 ARG H H 7.97 0.03 1 428 . 42 ARG HA H 4.43 0.03 1 429 . 42 ARG HD2 H 3.08 0.03 2 430 . 42 ARG HD3 H 3.16 0.03 2 431 . 42 ARG C C 178.69 0.50 1 432 . 42 ARG CA C 58.57 0.50 1 433 . 42 ARG CB C 28.95 0.50 1 434 . 42 ARG N N 116.16 0.25 1 435 . 43 GLN H H 8.14 0.03 1 436 . 43 GLN HA H 4.43 0.03 1 437 . 43 GLN HB2 H 2.04 0.03 1 438 . 43 GLN HB3 H 2.46 0.03 1 439 . 43 GLN HG2 H 2.30 0.03 1 440 . 43 GLN HG3 H 2.30 0.03 1 441 . 43 GLN HE21 H 7.55 0.03 1 442 . 43 GLN HE22 H 6.86 0.03 1 443 . 43 GLN C C 176.36 0.50 1 444 . 43 GLN CA C 54.69 0.50 1 445 . 43 GLN CB C 28.64 0.50 1 446 . 43 GLN CG C 33.95 0.50 1 447 . 43 GLN CD C 180.14 0.50 1 448 . 43 GLN N N 117.13 0.25 1 449 . 43 GLN NE2 N 112.09 0.25 1 450 . 44 TRP H H 7.63 0.03 1 451 . 44 TRP HA H 5.81 0.03 1 452 . 44 TRP HB2 H 3.44 0.03 2 453 . 44 TRP HB3 H 3.72 0.03 2 454 . 44 TRP HD1 H 6.34 0.03 1 455 . 44 TRP HE1 H 9.96 0.03 1 456 . 44 TRP HE3 H 7.25 0.03 1 457 . 44 TRP HZ2 H 6.97 0.03 1 458 . 44 TRP HZ3 H 6.16 0.03 1 459 . 44 TRP HH2 H 5.80 0.03 1 460 . 44 TRP C C 179.84 0.50 1 461 . 44 TRP CA C 55.40 0.50 1 462 . 44 TRP CB C 31.08 0.50 1 463 . 44 TRP CD1 C 122.72 0.50 1 464 . 44 TRP CE3 C 119.81 0.50 1 465 . 44 TRP CZ2 C 112.55 0.50 1 466 . 44 TRP CZ3 C 122.15 0.50 1 467 . 44 TRP CH2 C 125.30 0.50 1 468 . 44 TRP N N 120.91 0.25 1 469 . 44 TRP NE1 N 127.92 0.25 1 470 . 45 THR H H 11.18 0.03 1 471 . 45 THR HA H 4.77 0.03 1 472 . 45 THR HB H 4.77 0.03 1 473 . 45 THR HG2 H 1.44 0.03 1 474 . 45 THR C C 175.20 0.50 1 475 . 45 THR CA C 60.56 0.50 1 476 . 45 THR CB C 71.52 0.50 1 477 . 45 THR CG2 C 21.48 0.50 1 478 . 45 THR N N 121.93 0.25 1 479 . 46 GLU H H 9.48 0.03 1 480 . 46 GLU HA H 4.42 0.03 1 481 . 46 GLU HB2 H 2.02 0.03 1 482 . 46 GLU HB3 H 2.02 0.03 1 483 . 46 GLU HG2 H 2.22 0.03 1 484 . 46 GLU HG3 H 2.22 0.03 1 485 . 46 GLU C C 179.41 0.50 1 486 . 46 GLU CA C 59.54 0.50 1 487 . 46 GLU CB C 29.38 0.50 1 488 . 46 GLU CG C 36.24 0.50 1 489 . 46 GLU N N 118.69 0.25 1 490 . 47 THR H H 7.77 0.03 1 491 . 47 THR HA H 3.89 0.03 1 492 . 47 THR HB H 3.75 0.03 1 493 . 47 THR HG2 H 1.14 0.03 1 494 . 47 THR C C 174.88 0.50 1 495 . 47 THR CA C 66.38 0.50 1 496 . 47 THR CB C 68.18 0.50 1 497 . 47 THR CG2 C 21.89 0.50 1 498 . 47 THR N N 116.66 0.25 1 499 . 48 HIS H H 7.04 0.03 1 500 . 48 HIS HA H 4.27 0.03 1 501 . 48 HIS HB2 H 2.24 0.03 1 502 . 48 HIS HB3 H 3.49 0.03 1 503 . 48 HIS HD2 H 7.26 0.03 1 504 . 48 HIS HE1 H 7.90 0.03 1 505 . 48 HIS C C 177.37 0.50 1 506 . 48 HIS CA C 58.82 0.50 1 507 . 48 HIS CB C 31.25 0.50 1 508 . 48 HIS CD2 C 116.22 0.50 1 509 . 48 HIS CE1 C 137.97 0.50 1 510 . 48 HIS N N 123.14 0.25 1 511 . 48 HIS ND1 N 255.30 0.25 1 512 . 48 HIS NE2 N 166.32 0.25 1 513 . 49 VAL H H 8.28 0.03 1 514 . 49 VAL HA H 4.07 0.03 1 515 . 49 VAL HB H 2.69 0.03 1 516 . 49 VAL HG1 H 1.67 0.03 1 517 . 49 VAL HG2 H 1.61 0.03 1 518 . 49 VAL C C 177.67 0.50 1 519 . 49 VAL CA C 67.15 0.50 1 520 . 49 VAL CB C 32.88 0.50 1 521 . 49 VAL CG1 C 23.19 0.50 1 522 . 49 VAL CG2 C 23.55 0.50 1 523 . 49 VAL N N 116.35 0.25 1 524 . 50 ARG H H 7.83 0.03 1 525 . 50 ARG HA H 3.95 0.03 1 526 . 50 ARG HB2 H 2.07 0.03 2 527 . 50 ARG HB3 H 2.18 0.03 2 528 . 50 ARG HG2 H 1.53 0.03 2 529 . 50 ARG HG3 H 1.72 0.03 2 530 . 50 ARG HD2 H 3.15 0.03 1 531 . 50 ARG HD3 H 3.15 0.03 1 532 . 50 ARG C C 177.85 0.50 1 533 . 50 ARG CA C 60.03 0.50 1 534 . 50 ARG CB C 29.41 0.50 1 535 . 50 ARG CG C 27.18 0.50 1 536 . 50 ARG CD C 43.30 0.50 1 537 . 50 ARG N N 119.39 0.25 1 538 . 51 ASP H H 8.45 0.03 1 539 . 51 ASP HA H 4.44 0.03 1 540 . 51 ASP HB2 H 2.50 0.03 1 541 . 51 ASP HB3 H 2.85 0.03 1 542 . 51 ASP C C 179.63 0.50 1 543 . 51 ASP CA C 57.83 0.50 1 544 . 51 ASP CB C 40.96 0.50 1 545 . 51 ASP N N 119.71 0.25 1 546 . 52 TRP H H 8.49 0.03 1 547 . 52 TRP HA H 4.52 0.03 1 548 . 52 TRP HB2 H 3.76 0.03 1 549 . 52 TRP HB3 H 2.76 0.03 1 550 . 52 TRP HD1 H 6.03 0.03 1 551 . 52 TRP HE1 H 11.70 0.03 1 552 . 52 TRP HE3 H 8.07 0.03 1 553 . 52 TRP HZ2 H 7.79 0.03 1 554 . 52 TRP HZ3 H 7.09 0.03 1 555 . 52 TRP HH2 H 7.12 0.03 1 556 . 52 TRP C C 176.43 0.50 1 557 . 52 TRP CA C 61.47 0.50 1 558 . 52 TRP CB C 27.94 0.50 1 559 . 52 TRP CD1 C 126.22 0.50 1 560 . 52 TRP CE3 C 121.48 0.50 1 561 . 52 TRP CZ2 C 114.37 0.50 1 562 . 52 TRP CZ3 C 120.08 0.50 1 563 . 52 TRP CH2 C 123.69 0.50 1 564 . 52 TRP N N 124.58 0.25 1 565 . 52 TRP NE1 N 135.33 0.25 1 566 . 53 VAL H H 8.70 0.03 1 567 . 53 VAL HA H 2.65 0.03 1 568 . 53 VAL HB H 1.85 0.03 1 569 . 53 VAL HG1 H 0.35 0.03 1 570 . 53 VAL HG2 H 0.35 0.03 1 571 . 53 VAL C C 178.25 0.50 1 572 . 53 VAL CA C 66.79 0.50 1 573 . 53 VAL CB C 31.04 0.50 1 574 . 53 VAL CG1 C 22.23 0.50 1 575 . 53 VAL CG2 C 23.09 0.50 1 576 . 53 VAL N N 119.71 0.25 1 577 . 54 MET H H 8.86 0.03 1 578 . 54 MET HA H 4.07 0.03 1 579 . 54 MET HB2 H 2.14 0.03 1 580 . 54 MET HB3 H 2.26 0.03 1 581 . 54 MET HG2 H 2.57 0.03 1 582 . 54 MET HG3 H 2.57 0.03 1 583 . 54 MET HE H 1.83 0.03 1 584 . 54 MET C C 178.47 0.50 1 585 . 54 MET CA C 59.12 0.50 1 586 . 54 MET CB C 32.35 0.50 1 587 . 54 MET CG C 32.68 0.50 1 588 . 54 MET CE C 16.77 0.50 1 589 . 54 MET N N 117.78 0.25 1 590 . 55 TRP H H 8.17 0.03 1 591 . 55 TRP HA H 4.14 0.03 1 592 . 55 TRP HB2 H 4.04 0.03 1 593 . 55 TRP HB3 H 3.50 0.03 1 594 . 55 TRP HD1 H 7.35 0.03 1 595 . 55 TRP HE1 H 10.28 0.03 1 596 . 55 TRP HE3 H 7.62 0.03 1 597 . 55 TRP HZ2 H 7.37 0.03 1 598 . 55 TRP HZ3 H 7.25 0.03 1 599 . 55 TRP HH2 H 7.17 0.03 1 600 . 55 TRP C C 177.72 0.50 1 601 . 55 TRP CA C 62.22 0.50 1 602 . 55 TRP CB C 27.42 0.50 1 603 . 55 TRP CD1 C 127.52 0.50 1 604 . 55 TRP CZ2 C 114.19 0.50 1 605 . 55 TRP CZ3 C 122.00 0.50 1 606 . 55 TRP CH2 C 123.69 0.50 1 607 . 55 TRP N N 121.78 0.25 1 608 . 55 TRP NE1 N 130.47 0.25 1 609 . 56 ALA H H 8.45 0.03 1 610 . 56 ALA HA H 3.01 0.03 1 611 . 56 ALA HB H 1.18 0.03 1 612 . 56 ALA C C 179.51 0.50 1 613 . 56 ALA CA C 54.75 0.50 1 614 . 56 ALA CB C 17.95 0.50 1 615 . 56 ALA N N 123.70 0.25 1 616 . 57 VAL H H 8.85 0.03 1 617 . 57 VAL HA H 3.36 0.03 1 618 . 57 VAL HB H 2.33 0.03 1 619 . 57 VAL HG1 H 1.07 0.03 1 620 . 57 VAL HG2 H 1.02 0.03 1 621 . 57 VAL C C 178.58 0.50 1 622 . 57 VAL CA C 66.43 0.50 1 623 . 57 VAL CB C 31.56 0.50 1 624 . 57 VAL CG1 C 20.81 0.50 1 625 . 57 VAL CG2 C 23.54 0.50 1 626 . 57 VAL N N 117.82 0.25 1 627 . 58 ASN H H 7.54 0.03 1 628 . 58 ASN HA H 4.41 0.03 1 629 . 58 ASN HB2 H 2.69 0.03 2 630 . 58 ASN HB3 H 2.74 0.03 2 631 . 58 ASN HD21 H 7.72 0.03 1 632 . 58 ASN HD22 H 6.81 0.03 1 633 . 58 ASN C C 177.25 0.50 1 634 . 58 ASN CA C 55.78 0.50 1 635 . 58 ASN CB C 38.94 0.50 1 636 . 58 ASN CG C 176.21 0.50 1 637 . 58 ASN N N 116.05 0.25 1 638 . 58 ASN ND2 N 114.14 0.25 1 639 . 59 GLU H H 8.44 0.03 1 640 . 59 GLU HA H 3.53 0.03 1 641 . 59 GLU HB2 H 0.19 0.03 2 642 . 59 GLU HB3 H 0.51 0.03 2 643 . 59 GLU HG2 H 1.00 0.03 2 644 . 59 GLU HG3 H 1.43 0.03 2 645 . 59 GLU C C 178.24 0.50 1 646 . 59 GLU CA C 58.49 0.50 1 647 . 59 GLU CB C 28.62 0.50 1 648 . 59 GLU CG C 34.06 0.50 1 649 . 59 GLU N N 122.39 0.25 1 650 . 60 PHE H H 7.79 0.03 1 651 . 60 PHE HA H 4.64 0.03 1 652 . 60 PHE HB2 H 2.56 0.03 1 653 . 60 PHE HB3 H 3.40 0.03 1 654 . 60 PHE HD1 H 7.19 0.03 1 655 . 60 PHE HD2 H 7.19 0.03 1 656 . 60 PHE HE1 H 6.85 0.03 1 657 . 60 PHE HE2 H 6.85 0.03 1 658 . 60 PHE HZ H 7.16 0.03 1 659 . 60 PHE C C 174.39 0.50 1 660 . 60 PHE CA C 56.49 0.50 1 661 . 60 PHE CB C 38.52 0.50 1 662 . 60 PHE CD1 C 131.32 0.50 1 663 . 60 PHE CD2 C 131.32 0.50 1 664 . 60 PHE N N 112.51 0.25 1 665 . 61 SER H H 7.40 0.03 1 666 . 61 SER HA H 4.11 0.03 1 667 . 61 SER HB2 H 3.99 0.03 1 668 . 61 SER HB3 H 3.99 0.03 1 669 . 61 SER C C 174.53 0.50 1 670 . 61 SER CA C 58.19 0.50 1 671 . 61 SER CB C 61.04 0.50 1 672 . 61 SER N N 114.96 0.25 1 673 . 62 LEU H H 7.98 0.03 1 674 . 62 LEU HA H 4.40 0.03 1 675 . 62 LEU HB2 H 1.33 0.03 1 676 . 62 LEU HB3 H 1.33 0.03 1 677 . 62 LEU HG H 1.80 0.03 1 678 . 62 LEU HD1 H 0.72 0.03 1 679 . 62 LEU HD2 H 0.88 0.03 1 680 . 62 LEU C C 177.21 0.50 1 681 . 62 LEU CA C 54.08 0.50 1 682 . 62 LEU CB C 41.88 0.50 1 683 . 62 LEU CG C 26.08 0.50 1 684 . 62 LEU CD1 C 24.74 0.50 1 685 . 62 LEU CD2 C 22.59 0.50 1 686 . 62 LEU N N 116.73 0.25 1 687 . 63 LYS H H 8.58 0.03 1 688 . 63 LYS HA H 4.61 0.03 1 689 . 63 LYS HB2 H 1.75 0.03 2 690 . 63 LYS HB3 H 1.79 0.03 2 691 . 63 LYS HG2 H 1.42 0.03 2 692 . 63 LYS HG3 H 1.49 0.03 2 693 . 63 LYS HD2 H 1.65 0.03 1 694 . 63 LYS HD3 H 1.65 0.03 1 695 . 63 LYS HE2 H 2.98 0.03 1 696 . 63 LYS HE3 H 2.98 0.03 1 697 . 63 LYS C C 176.85 0.50 1 698 . 63 LYS CA C 55.07 0.50 1 699 . 63 LYS CB C 34.40 0.50 1 700 . 63 LYS CG C 24.53 0.50 1 701 . 63 LYS CD C 28.72 0.50 1 702 . 63 LYS CE C 42.49 0.50 1 703 . 63 LYS N N 122.91 0.25 1 704 . 64 GLY H H 8.49 0.03 1 705 . 64 GLY HA2 H 3.68 0.03 2 706 . 64 GLY HA3 H 3.97 0.03 2 707 . 64 GLY C C 174.60 0.50 1 708 . 64 GLY CA C 45.90 0.50 1 709 . 64 GLY N N 108.34 0.25 1 710 . 65 VAL H H 8.10 0.03 1 711 . 65 VAL HA H 3.63 0.03 1 712 . 65 VAL HB H 1.73 0.03 1 713 . 65 VAL HG1 H 0.25 0.03 1 714 . 65 VAL HG2 H 0.57 0.03 1 715 . 65 VAL C C 174.66 0.50 1 716 . 65 VAL CA C 63.52 0.50 1 717 . 65 VAL CB C 31.38 0.50 1 718 . 65 VAL CG1 C 20.62 0.50 1 719 . 65 VAL CG2 C 23.38 0.50 1 720 . 65 VAL N N 120.82 0.25 1 721 . 66 ASP H H 9.00 0.03 1 722 . 66 ASP HA H 4.79 0.03 1 723 . 66 ASP HB2 H 2.55 0.03 1 724 . 66 ASP HB3 H 2.96 0.03 1 725 . 66 ASP C C 177.36 0.50 1 726 . 66 ASP CA C 51.81 0.50 1 727 . 66 ASP CB C 40.98 0.50 1 728 . 66 ASP N N 128.47 0.25 1 729 . 67 PHE H H 8.50 0.03 1 730 . 67 PHE HA H 4.15 0.03 1 731 . 67 PHE HB2 H 3.04 0.03 1 732 . 67 PHE HB3 H 3.21 0.03 1 733 . 67 PHE HD1 H 7.29 0.03 1 734 . 67 PHE HD2 H 7.29 0.03 1 735 . 67 PHE HE1 H 7.12 0.03 1 736 . 67 PHE HE2 H 7.12 0.03 1 737 . 67 PHE HZ H 7.18 0.03 1 738 . 67 PHE C C 178.56 0.50 1 739 . 67 PHE CA C 61.60 0.50 1 740 . 67 PHE CB C 38.42 0.50 1 741 . 67 PHE CD1 C 130.98 0.50 1 742 . 67 PHE CD2 C 130.98 0.50 1 743 . 67 PHE N N 123.85 0.25 1 744 . 68 GLN H H 8.56 0.03 1 745 . 68 GLN HA H 4.24 0.03 1 746 . 68 GLN HB2 H 2.20 0.03 2 747 . 68 GLN HB3 H 2.23 0.03 2 748 . 68 GLN HG2 H 2.42 0.03 2 749 . 68 GLN HG3 H 2.49 0.03 2 750 . 68 GLN HE21 H 7.74 0.03 1 751 . 68 GLN HE22 H 6.87 0.03 1 752 . 68 GLN C C 178.68 0.50 1 753 . 68 GLN CA C 58.24 0.50 1 754 . 68 GLN CB C 28.29 0.50 1 755 . 68 GLN CG C 34.25 0.50 1 756 . 68 GLN CD C 180.36 0.50 1 757 . 68 GLN N N 118.61 0.25 1 758 . 68 GLN NE2 N 112.44 0.25 1 759 . 69 LYS H H 7.54 0.03 1 760 . 69 LYS HA H 3.98 0.03 1 761 . 69 LYS HB2 H 1.80 0.03 1 762 . 69 LYS HB3 H 1.80 0.03 1 763 . 69 LYS HG2 H 1.33 0.03 1 764 . 69 LYS HG3 H 1.33 0.03 1 765 . 69 LYS HD2 H 1.59 0.03 2 766 . 69 LYS HD3 H 1.66 0.03 2 767 . 69 LYS HE2 H 2.97 0.03 1 768 . 69 LYS HE3 H 2.97 0.03 1 769 . 69 LYS C C 175.91 0.50 1 770 . 69 LYS CA C 57.53 0.50 1 771 . 69 LYS CB C 32.23 0.50 1 772 . 69 LYS CG C 25.81 0.50 1 773 . 69 LYS CD C 28.91 0.50 1 774 . 69 LYS CE C 42.21 0.50 1 775 . 69 LYS N N 117.00 0.25 1 776 . 70 PHE H H 7.28 0.03 1 777 . 70 PHE HA H 4.40 0.03 1 778 . 70 PHE HB2 H 2.75 0.03 1 779 . 70 PHE HB3 H 3.67 0.03 1 780 . 70 PHE HD1 H 7.13 0.03 1 781 . 70 PHE HD2 H 7.13 0.03 1 782 . 70 PHE HE1 H 6.98 0.03 1 783 . 70 PHE HE2 H 6.98 0.03 1 784 . 70 PHE HZ H 6.65 0.03 1 785 . 70 PHE C C 174.98 0.50 1 786 . 70 PHE CA C 57.84 0.50 1 787 . 70 PHE CB C 39.25 0.50 1 788 . 70 PHE CD1 C 130.58 0.50 1 789 . 70 PHE CD2 C 130.58 0.50 1 790 . 70 PHE CE1 C 130.94 0.50 1 791 . 70 PHE CE2 C 130.94 0.50 1 792 . 70 PHE CZ C 128.75 0.50 1 793 . 70 PHE N N 113.73 0.25 1 794 . 71 CYS H H 7.22 0.03 1 795 . 71 CYS HA H 4.73 0.03 1 796 . 71 CYS HB2 H 2.86 0.03 2 797 . 71 CYS HB3 H 3.06 0.03 2 798 . 71 CYS C C 172.73 0.50 1 799 . 71 CYS CA C 59.04 0.50 1 800 . 71 CYS CB C 25.52 0.50 1 801 . 71 CYS N N 119.92 0.25 1 802 . 72 MET H H 8.47 0.03 1 803 . 72 MET HA H 4.77 0.03 1 804 . 72 MET HB2 H 2.21 0.03 1 805 . 72 MET HB3 H 2.21 0.03 1 806 . 72 MET HG2 H 2.80 0.03 1 807 . 72 MET HG3 H 2.80 0.03 1 808 . 72 MET HE H 2.06 0.03 1 809 . 72 MET C C 172.25 0.50 1 810 . 72 MET CA C 54.38 0.50 1 811 . 72 MET CB C 35.24 0.50 1 812 . 72 MET CG C 30.29 0.50 1 813 . 72 MET CE C 17.03 0.50 1 814 . 72 MET N N 123.50 0.25 1 815 . 73 SER H H 8.52 0.03 1 816 . 73 SER HA H 4.19 0.03 1 817 . 73 SER HB2 H 4.52 0.03 1 818 . 73 SER HB3 H 4.52 0.03 1 819 . 73 SER C C 174.92 0.50 1 820 . 73 SER CA C 57.76 0.50 1 821 . 73 SER CB C 64.74 0.50 1 822 . 73 SER N N 112.87 0.25 1 823 . 74 GLY H H 8.85 0.03 1 824 . 74 GLY HA2 H 3.72 0.03 2 825 . 74 GLY HA3 H 4.67 0.03 2 826 . 74 GLY C C 176.04 0.50 1 827 . 74 GLY CA C 47.51 0.50 1 828 . 74 GLY N N 108.01 0.25 1 829 . 75 ALA H H 8.44 0.03 1 830 . 75 ALA HA H 3.87 0.03 1 831 . 75 ALA HB H 1.46 0.03 1 832 . 75 ALA C C 180.42 0.50 1 833 . 75 ALA CA C 55.09 0.50 1 834 . 75 ALA CB C 17.74 0.50 1 835 . 75 ALA N N 123.01 0.25 1 836 . 76 ALA H H 7.62 0.03 1 837 . 76 ALA HA H 4.07 0.03 1 838 . 76 ALA HB H 1.50 0.03 1 839 . 76 ALA C C 177.73 0.50 1 840 . 76 ALA CA C 54.58 0.50 1 841 . 76 ALA CB C 18.44 0.50 1 842 . 76 ALA N N 121.33 0.25 1 843 . 77 LEU H H 8.32 0.03 1 844 . 77 LEU HA H 4.30 0.03 1 845 . 77 LEU HB2 H 2.08 0.03 1 846 . 77 LEU HB3 H 1.77 0.03 1 847 . 77 LEU HG H 1.90 0.03 1 848 . 77 LEU HD1 H 1.39 0.03 1 849 . 77 LEU HD2 H 1.26 0.03 1 850 . 77 LEU C C 179.17 0.50 1 851 . 77 LEU CA C 58.14 0.50 1 852 . 77 LEU CB C 43.84 0.50 1 853 . 77 LEU CG C 26.63 0.50 1 854 . 77 LEU CD1 C 25.20 0.50 1 855 . 77 LEU CD2 C 27.69 0.50 1 856 . 77 LEU N N 120.91 0.25 1 857 . 78 CYS H H 8.24 0.03 1 858 . 78 CYS HA H 3.97 0.03 1 859 . 78 CYS HB2 H 2.66 0.03 1 860 . 78 CYS HB3 H 2.66 0.03 1 861 . 78 CYS C C 175.36 0.50 1 862 . 78 CYS CA C 62.87 0.50 1 863 . 78 CYS CB C 27.22 0.50 1 864 . 78 CYS N N 112.59 0.25 1 865 . 79 ALA H H 7.37 0.03 1 866 . 79 ALA HA H 4.36 0.03 1 867 . 79 ALA HB H 1.47 0.03 1 868 . 79 ALA C C 178.12 0.50 1 869 . 79 ALA CA C 52.14 0.50 1 870 . 79 ALA CB C 19.20 0.50 1 871 . 79 ALA N N 119.76 0.25 1 872 . 80 LEU H H 7.35 0.03 1 873 . 80 LEU HA H 4.14 0.03 1 874 . 80 LEU HB2 H 1.49 0.03 1 875 . 80 LEU HB3 H 2.20 0.03 1 876 . 80 LEU HD1 H 1.04 0.03 1 877 . 80 LEU HD2 H 1.89 0.03 1 878 . 80 LEU C C 179.10 0.50 1 879 . 80 LEU CA C 56.88 0.50 1 880 . 80 LEU CB C 43.55 0.50 1 881 . 80 LEU CG C 26.23 0.50 1 882 . 80 LEU CD1 C 27.23 0.50 1 883 . 80 LEU CD2 C 22.80 0.50 1 884 . 80 LEU N N 119.40 0.25 1 885 . 81 GLY H H 7.88 0.03 1 886 . 81 GLY HA2 H 3.95 0.03 2 887 . 81 GLY HA3 H 4.13 0.03 2 888 . 81 GLY C C 172.86 0.50 1 889 . 81 GLY CA C 44.14 0.50 1 890 . 81 GLY N N 105.61 0.25 1 891 . 82 LYS H H 8.12 0.03 1 892 . 82 LYS HA H 2.16 0.03 1 893 . 82 LYS HB2 H 0.95 0.03 2 894 . 82 LYS HB3 H 1.23 0.03 2 895 . 82 LYS HG2 H -0.29 0.03 2 896 . 82 LYS HG3 H 0.65 0.03 2 897 . 82 LYS C C 177.18 0.50 1 898 . 82 LYS CA C 60.42 0.50 1 899 . 82 LYS CB C 33.06 0.50 1 900 . 82 LYS CG C 24.77 0.50 1 901 . 82 LYS CD C 29.60 0.50 1 902 . 82 LYS N N 121.45 0.25 1 903 . 83 GLU H H 8.44 0.03 1 904 . 83 GLU HA H 3.72 0.03 1 905 . 83 GLU HB2 H 1.95 0.03 1 906 . 83 GLU HB3 H 1.95 0.03 1 907 . 83 GLU HG2 H 2.21 0.03 2 908 . 83 GLU HG3 H 2.32 0.03 2 909 . 83 GLU C C 179.38 0.50 1 910 . 83 GLU CA C 60.56 0.50 1 911 . 83 GLU CB C 28.56 0.50 1 912 . 83 GLU CG C 37.02 0.50 1 913 . 83 GLU N N 115.09 0.25 1 914 . 84 CYS H H 7.91 0.03 1 915 . 84 CYS HA H 4.15 0.03 1 916 . 84 CYS HB2 H 2.85 0.03 2 917 . 84 CYS HB3 H 2.91 0.03 2 918 . 84 CYS C C 177.18 0.50 1 919 . 84 CYS CA C 62.15 0.50 1 920 . 84 CYS CB C 27.27 0.50 1 921 . 84 CYS N N 116.87 0.25 1 922 . 85 PHE H H 8.43 0.03 1 923 . 85 PHE HA H 3.95 0.03 1 924 . 85 PHE HB2 H 3.02 0.03 2 925 . 85 PHE HB3 H 3.09 0.03 2 926 . 85 PHE HD1 H 7.27 0.03 1 927 . 85 PHE HD2 H 7.27 0.03 1 928 . 85 PHE HE1 H 7.78 0.03 1 929 . 85 PHE HE2 H 7.78 0.03 1 930 . 85 PHE HZ H 7.58 0.03 1 931 . 85 PHE C C 177.37 0.50 1 932 . 85 PHE CA C 61.82 0.50 1 933 . 85 PHE CB C 39.95 0.50 1 934 . 85 PHE CD1 C 129.72 0.50 1 935 . 85 PHE CD2 C 129.72 0.50 1 936 . 85 PHE CE1 C 131.10 0.50 1 937 . 85 PHE CE2 C 131.10 0.50 1 938 . 85 PHE CZ C 128.66 0.50 1 939 . 85 PHE N N 122.62 0.25 1 940 . 86 LEU H H 8.50 0.03 1 941 . 86 LEU HA H 3.94 0.03 1 942 . 86 LEU HB2 H 1.47 0.03 1 943 . 86 LEU HB3 H 1.80 0.03 1 944 . 86 LEU HG H 1.90 0.03 1 945 . 86 LEU HD1 H 0.77 0.03 1 946 . 86 LEU HD2 H 0.83 0.03 1 947 . 86 LEU C C 179.24 0.50 1 948 . 86 LEU CA C 57.26 0.50 1 949 . 86 LEU CB C 41.10 0.50 1 950 . 86 LEU CG C 26.43 0.50 1 951 . 86 LEU CD1 C 25.77 0.50 1 952 . 86 LEU CD2 C 22.07 0.50 1 953 . 86 LEU N N 116.64 0.25 1 954 . 87 GLU H H 7.04 0.03 1 955 . 87 GLU HA H 4.12 0.03 1 956 . 87 GLU HB2 H 2.04 0.03 1 957 . 87 GLU HB3 H 2.04 0.03 1 958 . 87 GLU HG2 H 2.23 0.03 2 959 . 87 GLU HG3 H 2.50 0.03 2 960 . 87 GLU C C 177.74 0.50 1 961 . 87 GLU CA C 57.16 0.50 1 962 . 87 GLU CB C 29.82 0.50 1 963 . 87 GLU CG C 36.51 0.50 1 964 . 87 GLU N N 115.00 0.25 1 965 . 88 LEU H H 7.69 0.03 1 966 . 88 LEU HA H 3.78 0.03 1 967 . 88 LEU HB2 H 1.30 0.03 1 968 . 88 LEU HB3 H 0.63 0.03 1 969 . 88 LEU HG H 1.58 0.03 1 970 . 88 LEU HD1 H 0.29 0.03 1 971 . 88 LEU HD2 H 0.52 0.03 1 972 . 88 LEU C C 174.93 0.50 1 973 . 88 LEU CA C 55.66 0.50 1 974 . 88 LEU CB C 41.60 0.50 1 975 . 88 LEU CG C 26.01 0.50 1 976 . 88 LEU CD1 C 25.13 0.50 1 977 . 88 LEU CD2 C 21.78 0.50 1 978 . 88 LEU N N 117.97 0.25 1 979 . 89 ALA H H 7.16 0.03 1 980 . 89 ALA HA H 4.90 0.03 1 981 . 89 ALA HB H 1.17 0.03 1 982 . 89 ALA CA C 48.89 0.50 1 983 . 89 ALA CB C 19.92 0.50 1 984 . 89 ALA N N 117.52 0.25 1 985 . 90 PRO HA H 4.55 0.03 1 986 . 90 PRO HB2 H 1.81 0.03 2 987 . 90 PRO HB3 H 2.49 0.03 2 988 . 90 PRO HG2 H 1.99 0.03 2 989 . 90 PRO HG3 H 2.07 0.03 2 990 . 90 PRO HD2 H 3.15 0.03 2 991 . 90 PRO HD3 H 3.84 0.03 2 992 . 90 PRO C C 176.66 0.50 1 993 . 90 PRO CA C 62.35 0.50 1 994 . 90 PRO CB C 32.56 0.50 1 995 . 90 PRO CG C 27.55 0.50 1 996 . 90 PRO CD C 50.42 0.50 1 997 . 91 ASP H H 8.60 0.03 1 998 . 91 ASP HA H 4.28 0.03 1 999 . 91 ASP HB2 H 2.36 0.03 1 1000 . 91 ASP HB3 H 2.51 0.03 1 1001 . 91 ASP C C 177.40 0.50 1 1002 . 91 ASP CA C 55.95 0.50 1 1003 . 91 ASP CB C 40.48 0.50 1 1004 . 91 ASP N N 122.68 0.25 1 1005 . 92 PHE H H 8.64 0.03 1 1006 . 92 PHE HA H 4.38 0.03 1 1007 . 92 PHE HB2 H 3.45 0.03 1 1008 . 92 PHE HB3 H 3.42 0.03 1 1009 . 92 PHE HD1 H 7.27 0.03 1 1010 . 92 PHE HD2 H 7.27 0.03 1 1011 . 92 PHE HE1 H 7.35 0.03 1 1012 . 92 PHE HE2 H 7.35 0.03 1 1013 . 92 PHE HZ H 7.64 0.03 1 1014 . 92 PHE C C 177.13 0.50 1 1015 . 92 PHE CA C 61.86 0.50 1 1016 . 92 PHE CB C 37.76 0.50 1 1017 . 92 PHE CD1 C 131.91 0.50 1 1018 . 92 PHE CD2 C 131.91 0.50 1 1019 . 92 PHE CE1 C 131.42 0.50 1 1020 . 92 PHE CE2 C 131.42 0.50 1 1021 . 92 PHE N N 119.62 0.25 1 1022 . 93 VAL H H 8.20 0.03 1 1023 . 93 VAL HA H 3.62 0.03 1 1024 . 93 VAL HB H 2.00 0.03 1 1025 . 93 VAL HG1 H 0.81 0.03 1 1026 . 93 VAL HG2 H 1.09 0.03 1 1027 . 93 VAL C C 177.64 0.50 1 1028 . 93 VAL CA C 65.40 0.50 1 1029 . 93 VAL CB C 32.15 0.50 1 1030 . 93 VAL CG1 C 22.03 0.50 1 1031 . 93 VAL CG2 C 22.66 0.50 1 1032 . 93 VAL N N 120.43 0.25 1 1033 . 94 GLY H H 7.94 0.03 1 1034 . 94 GLY HA2 H 3.74 0.03 2 1035 . 94 GLY HA3 H 4.33 0.03 2 1036 . 94 GLY C C 174.72 0.50 1 1037 . 94 GLY CA C 48.00 0.50 1 1038 . 94 GLY N N 104.26 0.25 1 1039 . 95 ASP H H 8.03 0.03 1 1040 . 95 ASP HA H 4.38 0.03 1 1041 . 95 ASP HB2 H 2.69 0.03 1 1042 . 95 ASP HB3 H 2.69 0.03 1 1043 . 95 ASP C C 178.79 0.50 1 1044 . 95 ASP CA C 58.03 0.50 1 1045 . 95 ASP CB C 40.93 0.50 1 1046 . 95 ASP N N 119.41 0.25 1 1047 . 96 ILE H H 7.46 0.03 1 1048 . 96 ILE HA H 3.92 0.03 1 1049 . 96 ILE HB H 1.83 0.03 1 1050 . 96 ILE HG12 H 0.90 0.03 2 1051 . 96 ILE HG13 H 1.50 0.03 2 1052 . 96 ILE HG2 H 0.61 0.03 1 1053 . 96 ILE HD1 H 0.56 0.03 1 1054 . 96 ILE C C 176.91 0.50 1 1055 . 96 ILE CA C 64.34 0.50 1 1056 . 96 ILE CB C 38.17 0.50 1 1057 . 96 ILE CG1 C 28.56 0.50 1 1058 . 96 ILE CG2 C 17.02 0.50 1 1059 . 96 ILE CD1 C 13.20 0.50 1 1060 . 96 ILE N N 119.55 0.25 1 1061 . 97 LEU H H 7.64 0.03 1 1062 . 97 LEU HA H 4.33 0.03 1 1063 . 97 LEU HB2 H 2.14 0.03 1 1064 . 97 LEU HB3 H 2.34 0.03 1 1065 . 97 LEU HG H 1.78 0.03 1 1066 . 97 LEU HD1 H 0.55 0.03 1 1067 . 97 LEU HD2 H 0.32 0.03 1 1068 . 97 LEU C C 178.47 0.50 1 1069 . 97 LEU CA C 57.83 0.50 1 1070 . 97 LEU CB C 41.33 0.50 1 1071 . 97 LEU CG C 26.45 0.50 1 1072 . 97 LEU CD1 C 25.98 0.50 1 1073 . 97 LEU CD2 C 21.31 0.50 1 1074 . 97 LEU N N 117.73 0.25 1 1075 . 98 TRP H H 8.91 0.03 1 1076 . 98 TRP HA H 3.73 0.03 1 1077 . 98 TRP HB2 H 3.25 0.03 1 1078 . 98 TRP HB3 H 3.25 0.03 1 1079 . 98 TRP HD1 H 7.09 0.03 1 1080 . 98 TRP HE1 H 9.81 0.03 1 1081 . 98 TRP HE3 H 6.23 0.03 1 1082 . 98 TRP HZ2 H 7.35 0.03 1 1083 . 98 TRP HZ3 H 6.81 0.03 1 1084 . 98 TRP HH2 H 7.12 0.03 1 1085 . 98 TRP C C 177.04 0.50 1 1086 . 98 TRP CA C 60.13 0.50 1 1087 . 98 TRP CB C 29.38 0.50 1 1088 . 98 TRP CD1 C 126.38 0.50 1 1089 . 98 TRP CE3 C 120.41 0.50 1 1090 . 98 TRP CZ2 C 114.19 0.50 1 1091 . 98 TRP CZ3 C 121.72 0.50 1 1092 . 98 TRP CH2 C 123.69 0.50 1 1093 . 98 TRP N N 118.95 0.25 1 1094 . 98 TRP NE1 N 128.20 0.25 1 1095 . 99 GLU H H 7.94 0.03 1 1096 . 99 GLU HA H 3.87 0.03 1 1097 . 99 GLU HB2 H 2.29 0.03 2 1098 . 99 GLU HB3 H 2.31 0.03 2 1099 . 99 GLU HG2 H 2.50 0.03 1 1100 . 99 GLU HG3 H 2.50 0.03 1 1101 . 99 GLU C C 179.17 0.50 1 1102 . 99 GLU CA C 59.00 0.50 1 1103 . 99 GLU CB C 29.01 0.50 1 1104 . 99 GLU CG C 36.16 0.50 1 1105 . 99 GLU N N 116.85 0.25 1 1106 . 100 HIS H H 7.90 0.03 1 1107 . 100 HIS HA H 3.79 0.03 1 1108 . 100 HIS HB2 H 3.44 0.03 1 1109 . 100 HIS HB3 H 2.79 0.03 1 1110 . 100 HIS HD2 H 6.37 0.03 1 1111 . 100 HIS HE1 H 6.73 0.03 1 1112 . 100 HIS C C 177.14 0.50 1 1113 . 100 HIS CA C 57.42 0.50 1 1114 . 100 HIS CB C 32.77 0.50 1 1115 . 100 HIS CD2 C 116.11 0.50 1 1116 . 100 HIS CE1 C 136.84 0.50 1 1117 . 100 HIS N N 118.48 0.25 1 1118 . 100 HIS ND1 N 255.70 0.25 1 1119 . 100 HIS NE2 N 163.50 0.25 1 1120 . 101 LEU H H 8.08 0.03 1 1121 . 101 LEU HA H 3.24 0.03 1 1122 . 101 LEU HB2 H 0.86 0.03 1 1123 . 101 LEU HB3 H 1.26 0.03 1 1124 . 101 LEU HG H 1.20 0.03 1 1125 . 101 LEU HD1 H 0.10 0.03 1 1126 . 101 LEU HD2 H -0.03 0.03 1 1127 . 101 LEU C C 179.80 0.50 1 1128 . 101 LEU CA C 57.62 0.50 1 1129 . 101 LEU CB C 40.84 0.50 1 1130 . 101 LEU CG C 26.24 0.50 1 1131 . 101 LEU CD1 C 23.54 0.50 1 1132 . 101 LEU CD2 C 23.54 0.50 1 1133 . 101 LEU N N 118.87 0.25 1 1134 . 102 GLU H H 7.94 0.03 1 1135 . 102 GLU HA H 3.46 0.03 1 1136 . 102 GLU HB2 H 1.73 0.03 1 1137 . 102 GLU HB3 H 1.73 0.03 1 1138 . 102 GLU HG2 H 1.74 0.03 2 1139 . 102 GLU HG3 H 1.44 0.03 2 1140 . 102 GLU C C 179.57 0.50 1 1141 . 102 GLU CA C 59.68 0.50 1 1142 . 102 GLU CB C 29.67 0.50 1 1143 . 102 GLU CG C 36.59 0.50 1 1144 . 102 GLU N N 118.72 0.25 1 1145 . 103 ILE H H 7.68 0.03 1 1146 . 103 ILE HA H 3.62 0.03 1 1147 . 103 ILE HB H 2.07 0.03 1 1148 . 103 ILE HG12 H 1.21 0.03 2 1149 . 103 ILE HG13 H 1.82 0.03 2 1150 . 103 ILE HG2 H 0.99 0.03 1 1151 . 103 ILE HD1 H 0.99 0.03 1 1152 . 103 ILE C C 179.26 0.50 1 1153 . 103 ILE CA C 64.81 0.50 1 1154 . 103 ILE CB C 38.29 0.50 1 1155 . 103 ILE CG1 C 29.68 0.50 1 1156 . 103 ILE CG2 C 17.42 0.50 1 1157 . 103 ILE CD1 C 14.52 0.50 1 1158 . 103 ILE N N 120.82 0.25 1 1159 . 104 LEU H H 8.37 0.03 1 1160 . 104 LEU HA H 3.92 0.03 1 1161 . 104 LEU HB2 H 0.99 0.03 1 1162 . 104 LEU HB3 H 1.41 0.03 1 1163 . 104 LEU HG H 1.31 0.03 1 1164 . 104 LEU HD1 H -0.11 0.03 1 1165 . 104 LEU HD2 H 0.88 0.03 1 1166 . 104 LEU C C 178.83 0.50 1 1167 . 104 LEU CA C 57.06 0.50 1 1168 . 104 LEU CB C 42.30 0.50 1 1169 . 104 LEU CG C 26.21 0.50 1 1170 . 104 LEU CD1 C 25.21 0.50 1 1171 . 104 LEU CD2 C 22.71 0.50 1 1172 . 104 LEU N N 120.38 0.25 1 1173 . 105 GLN H H 7.33 0.03 1 1174 . 105 GLN HA H 3.91 0.03 1 1175 . 105 GLN HB2 H 1.77 0.03 1 1176 . 105 GLN HB3 H 1.77 0.03 1 1177 . 105 GLN HG2 H 2.15 0.03 1 1178 . 105 GLN HG3 H 2.15 0.03 1 1179 . 105 GLN HE21 H 6.68 0.03 1 1180 . 105 GLN HE22 H 6.01 0.03 1 1181 . 105 GLN C C 176.24 0.50 1 1182 . 105 GLN CA C 57.34 0.50 1 1183 . 105 GLN CB C 31.47 0.50 1 1184 . 105 GLN CG C 36.21 0.50 1 1185 . 105 GLN CD C 179.28 0.50 1 1186 . 105 GLN N N 114.22 0.25 1 1187 . 105 GLN NE2 N 109.90 0.25 1 1188 . 106 LYS H H 7.41 0.03 1 1189 . 106 LYS HA H 4.19 0.03 1 1190 . 106 LYS HB2 H 1.83 0.03 1 1191 . 106 LYS HB3 H 1.83 0.03 1 1192 . 106 LYS HG2 H 1.42 0.03 2 1193 . 106 LYS HG3 H 1.51 0.03 2 1194 . 106 LYS HD2 H 1.62 0.03 1 1195 . 106 LYS HD3 H 1.62 0.03 1 1196 . 106 LYS HE2 H 2.94 0.03 1 1197 . 106 LYS HE3 H 2.94 0.03 1 1198 . 106 LYS C C 176.66 0.50 1 1199 . 106 LYS CA C 56.80 0.50 1 1200 . 106 LYS CB C 33.14 0.50 1 1201 . 106 LYS CG C 25.07 0.50 1 1202 . 106 LYS CD C 29.14 0.50 1 1203 . 106 LYS CE C 41.11 0.50 1 1204 . 106 LYS N N 119.45 0.25 1 1205 . 107 GLU H H 7.98 0.03 1 1206 . 107 GLU HA H 4.17 0.03 1 1207 . 107 GLU HB2 H 1.97 0.03 1 1208 . 107 GLU HB3 H 1.97 0.03 1 1209 . 107 GLU HG2 H 2.22 0.03 2 1210 . 107 GLU HG3 H 2.30 0.03 2 1211 . 107 GLU C C 176.11 0.50 1 1212 . 107 GLU CA C 56.88 0.50 1 1213 . 107 GLU CB C 30.46 0.50 1 1214 . 107 GLU CG C 36.33 0.50 1 1215 . 107 GLU N N 121.44 0.25 1 1216 . 108 ASP H H 8.32 0.03 1 1217 . 108 ASP HA H 4.60 0.03 1 1218 . 108 ASP HB2 H 2.53 0.03 2 1219 . 108 ASP HB3 H 2.67 0.03 2 1220 . 108 ASP C C 175.72 0.50 1 1221 . 108 ASP CA C 54.20 0.50 1 1222 . 108 ASP CB C 41.25 0.50 1 1223 . 108 ASP N N 121.67 0.25 1 1224 . 109 VAL H H 7.96 0.03 1 1225 . 109 VAL HA H 4.07 0.03 1 1226 . 109 VAL HB H 2.07 0.03 1 1227 . 109 VAL HG1 H 0.90 0.03 1 1228 . 109 VAL HG2 H 0.90 0.03 1 1229 . 109 VAL C C 175.17 0.50 1 1230 . 109 VAL CA C 62.30 0.50 1 1231 . 109 VAL CB C 32.56 0.50 1 1232 . 109 VAL CG1 C 21.32 0.50 1 1233 . 109 VAL CG2 C 20.58 0.50 1 1234 . 109 VAL N N 120.68 0.25 1 1235 . 110 LYS H H 7.90 0.03 1 1236 . 110 LYS HA H 4.15 0.03 1 1237 . 110 LYS HB2 H 1.70 0.03 2 1238 . 110 LYS HB3 H 1.80 0.03 2 1239 . 110 LYS HG2 H 1.37 0.03 1 1240 . 110 LYS HG3 H 1.37 0.03 1 1241 . 110 LYS HD2 H 1.64 0.03 1 1242 . 110 LYS HD3 H 1.64 0.03 1 1243 . 110 LYS HE2 H 2.98 0.03 1 1244 . 110 LYS HE3 H 2.98 0.03 1 1245 . 110 LYS CA C 57.47 0.50 1 1246 . 110 LYS CB C 33.76 0.50 1 1247 . 110 LYS CG C 24.90 0.50 1 1248 . 110 LYS CD C 29.09 0.50 1 1249 . 110 LYS CE C 42.29 0.50 1 1250 . 110 LYS N N 130.48 0.25 1 stop_ save_