data_19779 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the SGTA N-terminal domain ; _BMRB_accession_number 19779 _BMRB_flat_file_name bmr19779.str _Entry_type original _Submission_date 2014-02-07 _Accession_date 2014-02-07 _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 Darby J. F. . 2 Krysztofinska E. M. . 3 Simpson P. J. . 4 Isaacson Rivka . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 395 "13C chemical shifts" 303 "15N chemical shifts" 73 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-12-01 original author . stop_ _Original_release_date 2014-12-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the SGTA dimerisation domain and investigation of its interactions with the ubiquitin-like domains of BAG6 and UBL4A' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Darby J. F. . 2 Krysztofinska E. M. . 3 Simpson P. J. . 4 Simon A. C. . 5 Sriskandarajah N. . . 6 Bishop D. S. . 7 Hale L. R. . 8 Alfano C. . . 9 Conte M. R. . 10 High S. . . 11 Isaacson Rivka . . stop_ _Journal_abbreviation 'PLOS ONE' _Journal_name_full 'PLOS ONE' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Solution structure of the SGTA N-terminal domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'SMALL GLUTAMINE-RICH TETRATRICOPEPTIDE REPEAT-CON PROTEIN ALPHA, 1' $SMALL_GLUTAMINE-RICH_TETRATRICOPEPTIDE_REPEAT-CON_PROTEIN_ALPHA 'SMALL GLUTAMINE-RICH TETRATRICOPEPTIDE REPEAT-CON PROTEIN ALPHA, 2' $SMALL_GLUTAMINE-RICH_TETRATRICOPEPTIDE_REPEAT-CON_PROTEIN_ALPHA stop_ _System_molecular_weight 18456.4494 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SMALL_GLUTAMINE-RICH_TETRATRICOPEPTIDE_REPEAT-CON_PROTEIN_ALPHA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SMALL_GLUTAMINE-RICH_TETRATRICOPEPTIDE_REPEAT-CON_PROTEIN_ALPHA _Molecular_mass 9228.2247 _Mol_thiol_state 'all free' _Details 'N-TERMINAL DIMERISATION DOMAIN OF SGTAN-TERMINAL DIMERISATION DOMAIN OF SGTA' ############################## # Polymer residue sequence # ############################## _Residue_count 83 _Mol_residue_sequence ; MAHHHHHHVDDDDKMDNKKR LAYAIIQFLHDQLRHGGLSS DAQESLEVAIQCLETAFGVT VEDSDLALPQTLPEIFEAAA TGK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 HIS 4 HIS 5 HIS 6 HIS 7 HIS 8 HIS 9 VAL 10 ASP 11 ASP 12 ASP 13 ASP 14 LYS 15 MET 16 ASP 17 ASN 18 LYS 19 LYS 20 ARG 21 LEU 22 ALA 23 TYR 24 ALA 25 ILE 26 ILE 27 GLN 28 PHE 29 LEU 30 HIS 31 ASP 32 GLN 33 LEU 34 ARG 35 HIS 36 GLY 37 GLY 38 LEU 39 SER 40 SER 41 ASP 42 ALA 43 GLN 44 GLU 45 SER 46 LEU 47 GLU 48 VAL 49 ALA 50 ILE 51 GLN 52 CYS 53 LEU 54 GLU 55 THR 56 ALA 57 PHE 58 GLY 59 VAL 60 THR 61 VAL 62 GLU 63 ASP 64 SER 65 ASP 66 LEU 67 ALA 68 LEU 69 PRO 70 GLN 71 THR 72 LEU 73 PRO 74 GLU 75 ILE 76 PHE 77 GLU 78 ALA 79 ALA 80 ALA 81 THR 82 GLY 83 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-02 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 PDB 4CPG "Solution Structure Of The Sgta N-terminal Domain" 100.00 83 100.00 100.00 3.28e-52 PDB 4GOD "Crystal Structure Of The Sgta Homodimerization Domain" 61.45 52 100.00 100.00 1.10e-26 PDB 4GOE "Crystal Structure Of The Sgta Homodimerization Domain With A Covalent Modification Of A Single C38" 61.45 52 100.00 100.00 1.10e-26 PDB 4GOF "Crystal Structure Of The Sgta Homodimerization Domain With Covalent Modifications To Both C38" 61.45 52 100.00 100.00 1.10e-26 DBJ BAE01321 "unnamed protein product [Macaca fascicularis]" 83.13 313 100.00 100.00 3.92e-37 DBJ BAG57017 "unnamed protein product [Homo sapiens]" 83.13 291 100.00 100.00 3.04e-38 DBJ BAG73729 "small glutamine-rich tetratricopeptide repeat (TPR)-containing, alpha [synthetic construct]" 83.13 313 100.00 100.00 3.72e-37 EMBL CAA11565 "small glutamine-rich tetratricopeptide (SGT) [Homo sapiens]" 83.13 313 100.00 100.00 3.72e-37 EMBL CAB39725 "small glutamine-rich tetratricopeptide repeat containing protein [Homo sapiens]" 83.13 313 100.00 100.00 3.72e-37 EMBL CAB43297 "hypothetical protein [Homo sapiens]" 83.13 313 100.00 100.00 3.72e-37 EMBL CAG38548 "SGTA [Homo sapiens]" 83.13 313 100.00 100.00 3.72e-37 EMBL CAG47077 "SGTA [Homo sapiens]" 83.13 313 100.00 100.00 3.72e-37 GB AAD13117 "small glutamine-rich tetratricopeptide (SGT) [Homo sapiens]" 83.13 313 100.00 100.00 3.72e-37 GB AAH00390 "Small glutamine-rich tetratricopeptide repeat (TPR)-containing, alpha [Homo sapiens]" 83.13 313 100.00 100.00 3.72e-37 GB AAH02989 "Small glutamine-rich tetratricopeptide repeat (TPR)-containing, alpha [Homo sapiens]" 83.13 313 100.00 100.00 3.72e-37 GB AAH05165 "Small glutamine-rich tetratricopeptide repeat (TPR)-containing, alpha [Homo sapiens]" 83.13 313 100.00 100.00 3.72e-37 GB AAH08885 "Small glutamine-rich tetratricopeptide repeat (TPR)-containing, alpha [Homo sapiens]" 83.13 313 100.00 100.00 3.72e-37 PIR T08782 "hypothetical protein DKFZp586N1020.1 - human (fragment)" 84.34 349 100.00 100.00 7.98e-39 REF NP_001181661 "small glutamine-rich tetratricopeptide repeat-containing protein alpha [Macaca mulatta]" 83.13 313 100.00 100.00 3.56e-37 REF NP_003012 "small glutamine-rich tetratricopeptide repeat-containing protein alpha [Homo sapiens]" 83.13 313 100.00 100.00 3.72e-37 REF XP_001914923 "PREDICTED: small glutamine-rich tetratricopeptide repeat-containing protein alpha-like [Equus caballus]" 83.13 166 98.55 100.00 2.93e-40 REF XP_002761612 "PREDICTED: small glutamine-rich tetratricopeptide repeat-containing protein alpha [Callithrix jacchus]" 83.13 313 98.55 98.55 3.59e-39 REF XP_003277059 "PREDICTED: small glutamine-rich tetratricopeptide repeat-containing protein alpha isoform X1 [Nomascus leucogenys]" 83.13 313 98.55 98.55 3.23e-36 SP O43765 "RecName: Full=Small glutamine-rich tetratricopeptide repeat-containing protein alpha; AltName: Full=Alpha-SGT; AltName: Full=Vp" 83.13 313 100.00 100.00 3.72e-37 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SMALL_GLUTAMINE-RICH_TETRATRICOPEPTIDE_REPEAT-CON_PROTEIN_ALPHA 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_type _Vector_name $SMALL_GLUTAMINE-RICH_TETRATRICOPEPTIDE_REPEAT-CON_PROTEIN_ALPHA 'recombinant technology' 'Escherichia coli' Escherichia coli BL21 n/a pET46 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '13C,15N SGTA 0.75mM' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SMALL_GLUTAMINE-RICH_TETRATRICOPEPTIDE_REPEAT-CON_PROTEIN_ALPHA 0.75 mM '[U-13C; U-15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '13C,15N SGTA 0.75mM' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SMALL_GLUTAMINE-RICH_TETRATRICOPEPTIDE_REPEAT-CON_PROTEIN_ALPHA 0.75 mM '[U-13C; U-15N]' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '13C-15N SGTA 0.4mM, 12C-14N SGTA 0.4mM' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SMALL_GLUTAMINE-RICH_TETRATRICOPEPTIDE_REPEAT-CON_PROTEIN_ALPHA 0.4 mM '[U-13C; U-15N]' $SMALL_GLUTAMINE-RICH_TETRATRICOPEPTIDE_REPEAT-CON_PROTEIN_ALPHA 0.4 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version any loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_AutoDep _Saveframe_category software _Name AutoDep _Version 4.3 loop_ _Vendor _Address _Electronic_address pDBe . . stop_ loop_ _Task collection stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version any loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version any loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version any loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_Avance-600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_Other_Other-950 _Saveframe_category NMR_spectrometer _Manufacturer Other _Model Other _Field_strength 950 _Details . save_ save_Bruker_Avance-800 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_Bruker_Avance-700 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCCO)NH' _Sample_label $sample_1 save_ save_3D_(H)CCCONH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCCONH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_(H)CCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_F1_1H(13C_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D F1 1H(13C' _Sample_label $sample_3 save_ save_15N)-reject_13C_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '15N)-reject 13C NOESY' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'pH [6.0], temp [303], pressure [1], ionStrength [250.0]' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 250.000 . mM pH 6.000 . pH pressure 1.000 . atm temperature 303.000 . 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 0.0 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.0 internal indirect . . . 1 DSS N 15 'methyl protons' ppm 0.0 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list _Saveframe_category assigned_chemical_shifts _Details 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/4cpg/ebi/bmrb_construct.csh' loop_ _Software_label $ARIA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HN(CA)CO' '3D HBHA(CO)NH' '3D H(CCCO)NH' '3D (H)CCCONH' '3D 1H-15N NOESY' '3D HCCH-TOCSY' '3D (H)CCH-TOCSY' '3D 1H-13C NOESY' '3D F1 1H(13C' '15N)-reject 13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'SMALL GLUTAMINE-RICH TETRATRICOPEPTIDE REPEAT-CON PROTEIN ALPHA, 2' _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 15 15 MET H H 7.973 . 1 2 15 15 MET HA H 4.435 . 1 3 15 15 MET HB2 H 2.011 . 1 4 15 15 MET HB3 H 2.011 . 1 5 15 15 MET HG2 H 2.570 . 2 6 15 15 MET HG3 H 2.475 . 2 7 15 15 MET C C 175.826 . 1 8 15 15 MET CA C 55.375 . 1 9 15 15 MET CB C 32.392 . 1 10 15 15 MET CG C 32.376 . 1 11 15 15 MET N N 118.186 . 1 12 16 16 ASP H H 7.976 . 1 13 16 16 ASP HA H 4.587 . 1 14 16 16 ASP HB2 H 2.714 . 2 15 16 16 ASP HB3 H 2.869 . 2 16 16 16 ASP C C 177.130 . 1 17 16 16 ASP CA C 54.280 . 1 18 16 16 ASP CB C 41.538 . 1 19 16 16 ASP N N 121.227 . 1 20 17 17 ASN H H 8.778 . 1 21 17 17 ASN HA H 4.633 . 1 22 17 17 ASN HB2 H 2.847 . 2 23 17 17 ASN HB3 H 2.935 . 2 24 17 17 ASN HD21 H 7.832 . 1 25 17 17 ASN HD22 H 6.828 . 1 26 17 17 ASN C C 177.702 . 1 27 17 17 ASN CA C 56.000 . 1 28 17 17 ASN CB C 38.099 . 1 29 17 17 ASN N N 121.490 . 1 30 17 17 ASN ND2 N 111.380 . 1 31 18 18 LYS H H 8.445 . 1 32 18 18 LYS HA H 3.929 . 1 33 18 18 LYS HB2 H 1.980 . 2 34 18 18 LYS HB3 H 2.050 . 2 35 18 18 LYS HG2 H 1.490 . 2 36 18 18 LYS HG3 H 1.597 . 2 37 18 18 LYS HD2 H 1.867 . 2 38 18 18 LYS HD3 H 1.868 . 2 39 18 18 LYS HE2 H 3.112 . 1 40 18 18 LYS HE3 H 3.112 . 1 41 18 18 LYS C C 178.274 . 1 42 18 18 LYS CA C 60.292 . 1 43 18 18 LYS CB C 31.454 . 1 44 18 18 LYS CG C 25.447 . 1 45 18 18 LYS CD C 29.166 . 1 46 18 18 LYS CE C 41.715 . 1 47 18 18 LYS N N 122.962 . 1 48 19 19 LYS H H 7.758 . 1 49 19 19 LYS HA H 3.833 . 1 50 19 19 LYS HB2 H 1.746 . 2 51 19 19 LYS HB3 H 2.006 . 2 52 19 19 LYS HG2 H 1.424 . 1 53 19 19 LYS HG3 H 1.424 . 1 54 19 19 LYS HD2 H 1.706 . 1 55 19 19 LYS HD3 H 1.706 . 1 56 19 19 LYS HE2 H 3.100 . 1 57 19 19 LYS HE3 H 3.100 . 1 58 19 19 LYS C C 178.810 . 1 59 19 19 LYS CA C 60.192 . 1 60 19 19 LYS CB C 32.627 . 1 61 19 19 LYS CG C 26.853 . 1 62 19 19 LYS CD C 29.166 . 1 63 19 19 LYS CE C 42.116 . 1 64 19 19 LYS N N 118.748 . 1 65 20 20 ARG H H 8.136 . 1 66 20 20 ARG HA H 4.074 . 1 67 20 20 ARG HB2 H 2.146 . 1 68 20 20 ARG HB3 H 2.146 . 1 69 20 20 ARG HG2 H 1.738 . 2 70 20 20 ARG HG3 H 1.758 . 2 71 20 20 ARG HD2 H 3.298 . 2 72 20 20 ARG HD3 H 3.294 . 2 73 20 20 ARG C C 178.828 . 1 74 20 20 ARG CA C 60.894 . 1 75 20 20 ARG CB C 30.438 . 1 76 20 20 ARG CG C 28.680 . 1 77 20 20 ARG CD C 44.526 . 1 78 20 20 ARG N N 116.501 . 1 79 21 21 LEU H H 7.940 . 1 80 21 21 LEU HA H 2.981 . 1 81 21 21 LEU HB2 H 1.321 . 2 82 21 21 LEU HB3 H 0.424 . 2 83 21 21 LEU HG H 0.576 . 1 84 21 21 LEU HD1 H 0.082 . 1 85 21 21 LEU HD2 H -0.313 . 1 86 21 21 LEU C C 177.363 . 1 87 21 21 LEU CA C 57.296 . 1 88 21 21 LEU CB C 39.733 . 1 89 21 21 LEU CG C 26.441 . 1 90 21 21 LEU CD1 C 21.671 . 2 91 21 21 LEU CD2 C 24.984 . 2 92 21 21 LEU N N 123.996 . 1 93 22 22 ALA H H 7.962 . 1 94 22 22 ALA HA H 3.437 . 1 95 22 22 ALA HB H 0.859 . 1 96 22 22 ALA C C 178.971 . 1 97 22 22 ALA CA C 56.000 . 1 98 22 22 ALA CB C 16.999 . 1 99 22 22 ALA N N 121.227 . 1 100 23 23 TYR H H 8.302 . 1 101 23 23 TYR HA H 3.699 . 1 102 23 23 TYR HB2 H 2.946 . 2 103 23 23 TYR HB3 H 3.046 . 2 104 23 23 TYR HD1 H 6.940 . 1 105 23 23 TYR HD2 H 6.940 . 1 106 23 23 TYR HE1 H 6.681 . 1 107 23 23 TYR HE2 H 6.681 . 1 108 23 23 TYR C C 175.844 . 1 109 23 23 TYR CA C 62.702 . 1 110 23 23 TYR CB C 38.830 . 1 111 23 23 TYR CD1 C 133.335 . 1 112 23 23 TYR CD2 C 133.335 . 1 113 23 23 TYR CE1 C 118.025 . 1 114 23 23 TYR CE2 C 118.025 . 1 115 23 23 TYR N N 117.019 . 1 116 24 24 ALA H H 7.979 . 1 117 24 24 ALA HA H 4.114 . 1 118 24 24 ALA HB H 1.659 . 1 119 24 24 ALA C C 181.509 . 1 120 24 24 ALA CA C 55.062 . 1 121 24 24 ALA CB C 18.790 . 1 122 24 24 ALA N N 121.551 . 1 123 25 25 ILE H H 8.464 . 1 124 25 25 ILE HA H 3.537 . 1 125 25 25 ILE HB H 1.976 . 1 126 25 25 ILE HG12 H 0.472 . 1 127 25 25 ILE HG13 H 0.472 . 1 128 25 25 ILE HG2 H 0.814 . 1 129 25 25 ILE HD1 H 0.613 . 1 130 25 25 ILE C C 177.059 . 1 131 25 25 ILE CA C 66.241 . 1 132 25 25 ILE CB C 38.200 . 1 133 25 25 ILE CG1 C 29.520 . 1 134 25 25 ILE CG2 C 17.816 . 1 135 25 25 ILE CD1 C 14.903 . 1 136 25 25 ILE N N 119.375 . 1 137 26 26 ILE H H 8.382 . 1 138 26 26 ILE HA H 3.456 . 1 139 26 26 ILE HB H 1.808 . 1 140 26 26 ILE HG12 H 1.656 . 2 141 26 26 ILE HG13 H 1.048 . 2 142 26 26 ILE HG2 H 0.870 . 1 143 26 26 ILE HD1 H 0.703 . 1 144 26 26 ILE C C 177.595 . 1 145 26 26 ILE CA C 67.123 . 1 146 26 26 ILE CB C 38.100 . 1 147 26 26 ILE CG1 C 30.769 . 1 148 26 26 ILE CG2 C 18.418 . 1 149 26 26 ILE CD1 C 14.602 . 1 150 26 26 ILE N N 120.990 . 1 151 27 27 GLN H H 8.718 . 1 152 27 27 GLN HA H 3.925 . 1 153 27 27 GLN HB2 H 1.712 . 2 154 27 27 GLN HB3 H 2.089 . 2 155 27 27 GLN HG2 H 2.261 . 2 156 27 27 GLN HG3 H 1.937 . 2 157 27 27 GLN HE21 H 6.938 . 1 158 27 27 GLN HE22 H 6.801 . 1 159 27 27 GLN C C 178.417 . 1 160 27 27 GLN CA C 59.518 . 1 161 27 27 GLN CB C 28.405 . 1 162 27 27 GLN CG C 33.681 . 1 163 27 27 GLN N N 119.674 . 1 164 27 27 GLN NE2 N 112.000 . 1 165 28 28 PHE H H 7.656 . 1 166 28 28 PHE HA H 4.749 . 1 167 28 28 PHE HB2 H 3.330 . 2 168 28 28 PHE HB3 H 3.380 . 2 169 28 28 PHE HD1 H 7.180 . 1 170 28 28 PHE HD2 H 7.180 . 1 171 28 28 PHE HE1 H 6.955 . 1 172 28 28 PHE HE2 H 6.955 . 1 173 28 28 PHE HZ H 6.840 . 1 174 28 28 PHE C C 176.916 . 1 175 28 28 PHE CA C 59.991 . 1 176 28 28 PHE CB C 39.305 . 1 177 28 28 PHE CD1 C 132.242 . 1 178 28 28 PHE CD2 C 132.242 . 1 179 28 28 PHE CE1 C 131.148 . 1 180 28 28 PHE CE2 C 131.148 . 1 181 28 28 PHE CZ C 129.508 . 1 182 28 28 PHE N N 120.724 . 1 183 29 29 LEU H H 8.531 . 1 184 29 29 LEU HA H 3.517 . 1 185 29 29 LEU HB2 H 1.155 . 2 186 29 29 LEU HB3 H 1.937 . 2 187 29 29 LEU HG H 0.803 . 1 188 29 29 LEU HD1 H 0.860 . 1 189 29 29 LEU HD2 H 0.581 . 1 190 29 29 LEU C C 178.703 . 1 191 29 29 LEU CA C 58.033 . 1 192 29 29 LEU CB C 40.911 . 1 193 29 29 LEU CG C 27.219 . 1 194 29 29 LEU CD1 C 22.255 . 2 195 29 29 LEU CD2 C 27.219 . 2 196 29 29 LEU N N 118.987 . 1 197 30 30 HIS H H 8.741 . 1 198 30 30 HIS HA H 3.953 . 1 199 30 30 HIS HB2 H 3.127 . 2 200 30 30 HIS HB3 H 3.125 . 2 201 30 30 HIS HD2 H 7.162 . 1 202 30 30 HIS HE1 H 8.366 . 1 203 30 30 HIS C C 177.613 . 1 204 30 30 HIS CA C 60.493 . 1 205 30 30 HIS CB C 29.866 . 1 206 30 30 HIS CD2 C 119.666 . 1 207 30 30 HIS CE1 C 137.163 . 1 208 30 30 HIS N N 118.717 . 1 209 31 31 ASP H H 8.314 . 1 210 31 31 ASP HA H 4.361 . 1 211 31 31 ASP HB2 H 2.808 . 2 212 31 31 ASP HB3 H 2.928 . 2 213 31 31 ASP C C 179.007 . 1 214 31 31 ASP CA C 57.798 . 1 215 31 31 ASP CB C 41.414 . 1 216 31 31 ASP N N 120.434 . 1 217 32 32 GLN H H 8.054 . 1 218 32 32 GLN HA H 3.666 . 1 219 32 32 GLN HB2 H 1.885 . 2 220 32 32 GLN HB3 H 1.884 . 2 221 32 32 GLN HG2 H 1.885 . 2 222 32 32 GLN HG3 H 1.454 . 2 223 32 32 GLN HE21 H 7.063 . 1 224 32 32 GLN HE22 H 6.987 . 1 225 32 32 GLN C C 178.417 . 1 226 32 32 GLN CA C 57.485 . 1 227 32 32 GLN CB C 28.500 . 1 228 32 32 GLN CG C 34.786 . 1 229 32 32 GLN N N 118.070 . 1 230 32 32 GLN NE2 N 114.810 . 1 231 33 33 LEU H H 7.928 . 1 232 33 33 LEU HA H 3.772 . 1 233 33 33 LEU HB2 H 1.678 . 2 234 33 33 LEU HB3 H 1.677 . 2 235 33 33 LEU HG H 1.488 . 1 236 33 33 LEU HD1 H 0.816 . 1 237 33 33 LEU HD2 H 0.815 . 1 238 33 33 LEU C C 177.863 . 1 239 33 33 LEU CA C 58.183 . 1 240 33 33 LEU CB C 42.164 . 1 241 33 33 LEU CG C 26.954 . 1 242 33 33 LEU CD1 C 25.347 . 1 243 33 33 LEU CD2 C 25.347 . 1 244 33 33 LEU N N 120.749 . 1 245 34 34 ARG H H 7.426 . 1 246 34 34 ARG HA H 4.035 . 1 247 34 34 ARG HB2 H 1.307 . 2 248 34 34 ARG HB3 H 1.370 . 2 249 34 34 ARG HG2 H 1.315 . 1 250 34 34 ARG HG3 H 1.315 . 1 251 34 34 ARG HD2 H 2.998 . 1 252 34 34 ARG HD3 H 2.998 . 1 253 34 34 ARG C C 178.292 . 1 254 34 34 ARG CA C 57.279 . 1 255 34 34 ARG CB C 30.672 . 1 256 34 34 ARG CG C 27.054 . 1 257 34 34 ARG CD C 42.920 . 1 258 34 34 ARG N N 114.680 . 1 259 35 35 HIS H H 8.170 . 1 260 35 35 HIS HA H 4.910 . 1 261 35 35 HIS HB2 H 3.048 . 2 262 35 35 HIS HB3 H 3.342 . 2 263 35 35 HIS HD2 H 7.270 . 1 264 35 35 HIS HE1 H 8.392 . 1 265 35 35 HIS C C 176.022 . 1 266 35 35 HIS CA C 55.773 . 1 267 35 35 HIS CB C 30.368 . 1 268 35 35 HIS CD2 C 120.759 . 1 269 35 35 HIS CE1 C 136.616 . 1 270 35 35 HIS N N 114.239 . 1 271 36 36 GLY H H 8.004 . 1 272 36 36 GLY HA2 H 3.817 . 2 273 36 36 GLY HA3 H 4.015 . 2 274 36 36 GLY C C 174.289 . 1 275 36 36 GLY CA C 45.916 . 1 276 36 36 GLY N N 107.930 . 1 277 37 37 GLY H H 8.462 . 1 278 37 37 GLY HA2 H 3.757 . 2 279 37 37 GLY HA3 H 3.832 . 2 280 37 37 GLY C C 175.021 . 1 281 37 37 GLY CA C 46.355 . 1 282 37 37 GLY N N 109.713 . 1 283 38 38 LEU H H 8.098 . 1 284 38 38 LEU HA H 4.346 . 1 285 38 38 LEU HB2 H 1.480 . 2 286 38 38 LEU HB3 H 1.678 . 2 287 38 38 LEU HG H 1.417 . 1 288 38 38 LEU HD1 H 0.663 . 1 289 38 38 LEU HD2 H 0.563 . 1 290 38 38 LEU C C 177.684 . 1 291 38 38 LEU CA C 54.066 . 1 292 38 38 LEU CB C 43.024 . 1 293 38 38 LEU CG C 27.122 . 1 294 38 38 LEU CD1 C 22.736 . 2 295 38 38 LEU CD2 C 26.343 . 2 296 38 38 LEU N N 119.422 . 1 297 39 39 SER H H 8.550 . 1 298 39 39 SER HA H 4.386 . 1 299 39 39 SER HB2 H 4.032 . 2 300 39 39 SER HB3 H 4.320 . 2 301 39 39 SER C C 175.093 . 1 302 39 39 SER CA C 57.876 . 1 303 39 39 SER CB C 64.409 . 1 304 39 39 SER N N 117.108 . 1 305 40 40 SER H H 8.907 . 1 306 40 40 SER HA H 3.890 . 1 307 40 40 SER HB2 H 4.050 . 2 308 40 40 SER HB3 H 4.054 . 2 309 40 40 SER C C 176.773 . 1 310 40 40 SER CA C 62.300 . 1 311 40 40 SER CB C 62.356 . 1 312 40 40 SER N N 117.332 . 1 313 41 41 ASP H H 8.333 . 1 314 41 41 ASP HA H 4.368 . 1 315 41 41 ASP HB2 H 2.590 . 2 316 41 41 ASP HB3 H 2.470 . 2 317 41 41 ASP C C 178.471 . 1 318 41 41 ASP CA C 56.978 . 1 319 41 41 ASP CB C 40.131 . 1 320 41 41 ASP N N 120.010 . 1 321 42 42 ALA H H 7.666 . 1 322 42 42 ALA HA H 3.842 . 1 323 42 42 ALA HB H 1.451 . 1 324 42 42 ALA C C 179.221 . 1 325 42 42 ALA CA C 55.184 . 1 326 42 42 ALA CB C 19.221 . 1 327 42 42 ALA N N 124.527 . 1 328 43 43 GLN H H 8.399 . 1 329 43 43 GLN HA H 3.606 . 1 330 43 43 GLN HB2 H 2.023 . 2 331 43 43 GLN HB3 H 2.126 . 2 332 43 43 GLN HG2 H 2.407 . 1 333 43 43 GLN HG3 H 2.407 . 1 334 43 43 GLN HE21 H 7.172 . 1 335 43 43 GLN HE22 H 6.680 . 1 336 43 43 GLN C C 177.756 . 1 337 43 43 GLN CA C 59.909 . 1 338 43 43 GLN CB C 28.405 . 1 339 43 43 GLN CG C 34.485 . 1 340 43 43 GLN N N 117.454 . 1 341 43 43 GLN NE2 N 111.380 . 1 342 44 44 GLU H H 7.852 . 1 343 44 44 GLU HA H 4.024 . 1 344 44 44 GLU HB2 H 2.111 . 1 345 44 44 GLU HB3 H 2.111 . 1 346 44 44 GLU HG2 H 2.424 . 2 347 44 44 GLU HG3 H 2.238 . 2 348 44 44 GLU C C 179.150 . 1 349 44 44 GLU CA C 59.689 . 1 350 44 44 GLU CB C 28.680 . 1 351 44 44 GLU CG C 36.192 . 1 352 44 44 GLU N N 118.355 . 1 353 45 45 SER H H 7.661 . 1 354 45 45 SER HA H 3.950 . 1 355 45 45 SER HB2 H 3.950 . 1 356 45 45 SER HB3 H 3.950 . 1 357 45 45 SER C C 176.362 . 1 358 45 45 SER CA C 63.329 . 1 359 45 45 SER CB C 63.232 . 1 360 45 45 SER N N 114.328 . 1 361 46 46 LEU H H 8.155 . 1 362 46 46 LEU HA H 3.903 . 1 363 46 46 LEU HB2 H 1.186 . 2 364 46 46 LEU HB3 H 1.864 . 2 365 46 46 LEU HG H 1.574 . 1 366 46 46 LEU HD1 H 0.560 . 1 367 46 46 LEU HD2 H 0.560 . 1 368 46 46 LEU C C 178.203 . 1 369 46 46 LEU CA C 58.111 . 1 370 46 46 LEU CB C 41.616 . 1 371 46 46 LEU CG C 26.927 . 1 372 46 46 LEU CD1 C 24.700 . 1 373 46 46 LEU CD2 C 24.700 . 1 374 46 46 LEU N N 121.812 . 1 375 47 47 GLU H H 8.115 . 1 376 47 47 GLU HA H 3.850 . 1 377 47 47 GLU HB2 H 2.006 . 2 378 47 47 GLU HB3 H 2.187 . 2 379 47 47 GLU HG2 H 2.445 . 1 380 47 47 GLU HG3 H 2.445 . 1 381 47 47 GLU C C 179.918 . 1 382 47 47 GLU CA C 60.534 . 1 383 47 47 GLU CB C 29.265 . 1 384 47 47 GLU CG C 36.794 . 1 385 47 47 GLU N N 119.194 . 1 386 48 48 VAL H H 7.669 . 1 387 48 48 VAL HA H 3.651 . 1 388 48 48 VAL HB H 2.302 . 1 389 48 48 VAL HG1 H 1.022 . 1 390 48 48 VAL HG2 H 0.820 . 1 391 48 48 VAL C C 178.560 . 1 392 48 48 VAL CA C 66.618 . 1 393 48 48 VAL CB C 31.974 . 1 394 48 48 VAL CG1 C 22.535 . 1 395 48 48 VAL CG2 C 22.535 . 1 396 48 48 VAL N N 120.187 . 1 397 49 49 ALA H H 8.363 . 1 398 49 49 ALA HA H 3.772 . 1 399 49 49 ALA HB H 1.440 . 1 400 49 49 ALA C C 179.328 . 1 401 49 49 ALA CA C 56.376 . 1 402 49 49 ALA CB C 18.217 . 1 403 49 49 ALA N N 122.049 . 1 404 50 50 ILE H H 8.446 . 1 405 50 50 ILE HA H 3.350 . 1 406 50 50 ILE HB H 1.833 . 1 407 50 50 ILE HG12 H 0.686 . 1 408 50 50 ILE HG13 H 0.686 . 1 409 50 50 ILE HG2 H 0.816 . 1 410 50 50 ILE HD1 H 0.458 . 1 411 50 50 ILE C C 177.095 . 1 412 50 50 ILE CA C 67.257 . 1 413 50 50 ILE CB C 38.602 . 1 414 50 50 ILE CG1 C 31.874 . 1 415 50 50 ILE CG2 C 17.514 . 1 416 50 50 ILE CD1 C 13.397 . 1 417 50 50 ILE N N 116.538 . 1 418 51 51 GLN H H 7.336 . 1 419 51 51 GLN HA H 4.180 . 1 420 51 51 GLN HB2 H 2.264 . 1 421 51 51 GLN HB3 H 2.264 . 1 422 51 51 GLN HG2 H 2.532 . 2 423 51 51 GLN HG3 H 2.428 . 2 424 51 51 GLN HE21 H 7.318 . 1 425 51 51 GLN HE22 H 6.723 . 1 426 51 51 GLN C C 179.704 . 1 427 51 51 GLN CA C 59.096 . 1 428 51 51 GLN CB C 28.395 . 1 429 51 51 GLN CG C 34.083 . 1 430 51 51 GLN N N 118.646 . 1 431 51 51 GLN NE2 N 111.380 . 1 432 52 52 CYS H H 8.497 . 1 433 52 52 CYS HA H 4.119 . 1 434 52 52 CYS HB2 H 2.920 . 2 435 52 52 CYS HB3 H 3.160 . 2 436 52 52 CYS C C 177.148 . 1 437 52 52 CYS CA C 64.208 . 1 438 52 52 CYS CB C 28.000 . 1 439 52 52 CYS N N 117.700 . 1 440 53 53 LEU H H 8.453 . 1 441 53 53 LEU HA H 4.006 . 1 442 53 53 LEU HB2 H 1.298 . 2 443 53 53 LEU HB3 H 2.042 . 2 444 53 53 LEU HG H 0.780 . 1 445 53 53 LEU HD1 H 0.846 . 1 446 53 53 LEU HD2 H 0.846 . 1 447 53 53 LEU C C 178.917 . 1 448 53 53 LEU CA C 58.424 . 1 449 53 53 LEU CB C 41.929 . 1 450 53 53 LEU CG C 26.830 . 1 451 53 53 LEU CD1 C 24.644 . 1 452 53 53 LEU CD2 C 24.644 . 1 453 53 53 LEU N N 120.202 . 1 454 54 54 GLU H H 8.582 . 1 455 54 54 GLU HA H 4.407 . 1 456 54 54 GLU HB2 H 2.037 . 2 457 54 54 GLU HB3 H 2.354 . 2 458 54 54 GLU HG2 H 2.834 . 2 459 54 54 GLU HG3 H 2.486 . 2 460 54 54 GLU C C 180.740 . 1 461 54 54 GLU CA C 59.831 . 1 462 54 54 GLU CB C 29.464 . 1 463 54 54 GLU CG C 37.096 . 1 464 54 54 GLU N N 120.210 . 1 465 55 55 THR H H 7.845 . 1 466 55 55 THR HA H 3.938 . 1 467 55 55 THR HB H 4.233 . 1 468 55 55 THR HG2 H 1.143 . 1 469 55 55 THR C C 176.594 . 1 470 55 55 THR CA C 65.815 . 1 471 55 55 THR CB C 68.827 . 1 472 55 55 THR CG2 C 22.255 . 1 473 55 55 THR N N 114.490 . 1 474 56 56 ALA H H 8.355 . 1 475 56 56 ALA HA H 3.851 . 1 476 56 56 ALA HB H 0.979 . 1 477 56 56 ALA C C 178.274 . 1 478 56 56 ALA CA C 55.218 . 1 479 56 56 ALA CB C 18.947 . 1 480 56 56 ALA N N 122.339 . 1 481 57 57 PHE H H 8.035 . 1 482 57 57 PHE HA H 4.723 . 1 483 57 57 PHE HB2 H 2.799 . 2 484 57 57 PHE HB3 H 3.155 . 2 485 57 57 PHE HD1 H 7.413 . 1 486 57 57 PHE HD2 H 7.413 . 1 487 57 57 PHE HE1 H 7.118 . 1 488 57 57 PHE HE2 H 7.118 . 1 489 57 57 PHE HZ H 6.726 . 1 490 57 57 PHE C C 176.344 . 1 491 57 57 PHE CA C 58.033 . 1 492 57 57 PHE CB C 40.234 . 1 493 57 57 PHE CD1 C 131.695 . 1 494 57 57 PHE CD2 C 131.695 . 1 495 57 57 PHE CE1 C 130.055 . 1 496 57 57 PHE CE2 C 130.055 . 1 497 57 57 PHE CZ C 128.414 . 1 498 57 57 PHE N N 109.086 . 1 499 58 58 GLY H H 7.863 . 1 500 58 58 GLY HA2 H 3.923 . 1 501 58 58 GLY HA3 H 3.923 . 1 502 58 58 GLY C C 174.217 . 1 503 58 58 GLY CA C 47.479 . 1 504 58 58 GLY N N 110.173 . 1 505 59 59 VAL H H 7.360 . 1 506 59 59 VAL HA H 4.720 . 1 507 59 59 VAL HB H 1.990 . 1 508 59 59 VAL HG1 H 1.015 . 1 509 59 59 VAL HG2 H 0.841 . 1 510 59 59 VAL C C 173.467 . 1 511 59 59 VAL CA C 59.288 . 1 512 59 59 VAL CB C 36.020 . 1 513 59 59 VAL CG1 C 22.435 . 2 514 59 59 VAL CG2 C 20.226 . 2 515 59 59 VAL N N 113.562 . 1 516 60 60 THR H H 8.724 . 1 517 60 60 THR HA H 4.998 . 1 518 60 60 THR HB H 4.420 . 1 519 60 60 THR HG2 H 1.068 . 1 520 60 60 THR C C 176.022 . 1 521 60 60 THR CA C 59.589 . 1 522 60 60 THR CB C 73.346 . 1 523 60 60 THR CG2 C 21.330 . 1 524 60 60 THR N N 110.753 . 1 525 61 61 VAL H H 8.351 . 1 526 61 61 VAL HA H 3.782 . 1 527 61 61 VAL HB H 1.920 . 1 528 61 61 VAL HG1 H 0.707 . 1 529 61 61 VAL HG2 H 0.656 . 1 530 61 61 VAL C C 176.129 . 1 531 61 61 VAL CA C 64.409 . 1 532 61 61 VAL CB C 32.276 . 1 533 61 61 VAL CG1 C 20.828 . 1 534 61 61 VAL CG2 C 20.828 . 1 535 61 61 VAL N N 117.190 . 1 536 62 62 GLU H H 7.913 . 1 537 62 62 GLU HA H 4.285 . 1 538 62 62 GLU HB2 H 2.147 . 2 539 62 62 GLU HB3 H 1.742 . 2 540 62 62 GLU HG2 H 2.228 . 1 541 62 62 GLU HG3 H 2.228 . 1 542 62 62 GLU C C 177.649 . 1 543 62 62 GLU CA C 56.978 . 1 544 62 62 GLU CB C 29.364 . 1 545 62 62 GLU CG C 36.794 . 1 546 62 62 GLU N N 118.377 . 1 547 63 63 ASP H H 7.779 . 1 548 63 63 ASP HA H 4.860 . 1 549 63 63 ASP HB2 H 2.772 . 2 550 63 63 ASP HB3 H 2.912 . 2 551 63 63 ASP C C 175.522 . 1 552 63 63 ASP CA C 54.828 . 1 553 63 63 ASP CB C 39.584 . 1 554 63 63 ASP N N 123.590 . 1 555 64 64 SER H H 8.063 . 1 556 64 64 SER HA H 3.817 . 1 557 64 64 SER HB2 H 3.955 . 1 558 64 64 SER HB3 H 3.955 . 1 559 64 64 SER C C 175.522 . 1 560 64 64 SER CA C 60.593 . 1 561 64 64 SER CB C 63.270 . 1 562 64 64 SER N N 114.600 . 1 563 65 65 ASP H H 8.747 . 1 564 65 65 ASP HA H 4.355 . 1 565 65 65 ASP HB2 H 2.475 . 2 566 65 65 ASP HB3 H 2.593 . 2 567 65 65 ASP C C 176.737 . 1 568 65 65 ASP CA C 55.844 . 1 569 65 65 ASP CB C 39.706 . 1 570 65 65 ASP N N 121.842 . 1 571 66 66 LEU H H 7.604 . 1 572 66 66 LEU HA H 4.042 . 1 573 66 66 LEU HB2 H 1.255 . 1 574 66 66 LEU HB3 H 1.255 . 1 575 66 66 LEU HG H 1.523 . 1 576 66 66 LEU HD1 H 0.681 . 1 577 66 66 LEU HD2 H 0.908 . 1 578 66 66 LEU C C 177.077 . 1 579 66 66 LEU CA C 54.669 . 1 580 66 66 LEU CB C 41.916 . 1 581 66 66 LEU CG C 26.954 . 1 582 66 66 LEU CD1 C 22.836 . 2 583 66 66 LEU CD2 C 26.954 . 2 584 66 66 LEU N N 117.138 . 1 585 67 67 ALA H H 7.052 . 1 586 67 67 ALA HA H 4.178 . 1 587 67 67 ALA HB H 1.502 . 1 588 67 67 ALA C C 177.827 . 1 589 67 67 ALA CA C 53.264 . 1 590 67 67 ALA CB C 20.041 . 1 591 67 67 ALA N N 121.449 . 1 592 68 68 LEU H H 8.531 . 1 593 68 68 LEU HA H 4.769 . 1 594 68 68 LEU HB2 H 1.603 . 2 595 68 68 LEU HB3 H 1.929 . 2 596 68 68 LEU HG H 1.846 . 1 597 68 68 LEU HD1 H 0.486 . 1 598 68 68 LEU HD2 H 0.768 . 1 599 68 68 LEU C C 176.183 . 1 600 68 68 LEU CA C 52.639 . 1 601 68 68 LEU CB C 42.007 . 1 602 68 68 LEU CG C 27.154 . 1 603 68 68 LEU CD1 C 26.351 . 2 604 68 68 LEU CD2 C 22.636 . 2 605 68 68 LEU N N 122.450 . 1 606 69 69 PRO HA H 4.320 . 1 607 69 69 PRO HB2 H 1.902 . 2 608 69 69 PRO HB3 H 2.320 . 2 609 69 69 PRO HG2 H 1.990 . 2 610 69 69 PRO HG3 H 1.927 . 2 611 69 69 PRO HD2 H 3.720 . 2 612 69 69 PRO HD3 H 3.650 . 2 613 69 69 PRO C C 176.594 . 1 614 69 69 PRO CA C 64.365 . 1 615 69 69 PRO CB C 31.845 . 1 616 69 69 PRO CG C 27.656 . 1 617 69 69 PRO CD C 50.451 . 1 618 70 70 GLN H H 6.746 . 1 619 70 70 GLN HA H 4.633 . 1 620 70 70 GLN HB2 H 1.752 . 2 621 70 70 GLN HB3 H 1.968 . 2 622 70 70 GLN HG2 H 2.257 . 2 623 70 70 GLN HG3 H 2.121 . 2 624 70 70 GLN HE21 H 7.341 . 1 625 70 70 GLN HE22 H 6.535 . 1 626 70 70 GLN C C 174.968 . 1 627 70 70 GLN CA C 54.437 . 1 628 70 70 GLN CB C 32.577 . 1 629 70 70 GLN CG C 34.686 . 1 630 70 70 GLN N N 113.440 . 1 631 70 70 GLN NE2 N 110.440 . 1 632 71 71 THR H H 8.428 . 1 633 71 71 THR HA H 4.386 . 1 634 71 71 THR HB H 4.581 . 1 635 71 71 THR HG2 H 1.350 . 1 636 71 71 THR C C 175.450 . 1 637 71 71 THR CA C 60.894 . 1 638 71 71 THR CB C 71.166 . 1 639 71 71 THR CG2 C 22.133 . 1 640 71 71 THR N N 110.884 . 1 641 72 72 LEU H H 9.142 . 1 642 72 72 LEU HA H 4.317 . 1 643 72 72 LEU HB2 H 1.620 . 2 644 72 72 LEU HB3 H 1.451 . 2 645 72 72 LEU HG H 0.572 . 1 646 72 72 LEU HD1 H 0.800 . 1 647 72 72 LEU HD2 H 0.800 . 1 648 72 72 LEU C C 175.057 . 1 649 72 72 LEU CA C 58.886 . 1 650 72 72 LEU CB C 39.907 . 1 651 72 72 LEU CG C 26.652 . 1 652 72 72 LEU CD1 C 22.535 . 1 653 72 72 LEU CD2 C 22.535 . 1 654 72 72 LEU N N 119.613 . 1 655 73 73 PRO HA H 4.015 . 1 656 73 73 PRO HB2 H 1.799 . 2 657 73 73 PRO HB3 H 2.158 . 2 658 73 73 PRO HG2 H 2.340 . 2 659 73 73 PRO HG3 H 1.710 . 2 660 73 73 PRO HD2 H 4.040 . 2 661 73 73 PRO HD3 H 3.350 . 2 662 73 73 PRO C C 178.453 . 1 663 73 73 PRO CA C 66.710 . 1 664 73 73 PRO CB C 30.751 . 1 665 73 73 PRO CG C 29.250 . 1 666 73 73 PRO CD C 49.748 . 1 667 74 74 GLU H H 6.973 . 1 668 74 74 GLU HA H 3.998 . 1 669 74 74 GLU HB2 H 1.961 . 2 670 74 74 GLU HB3 H 2.308 . 2 671 74 74 GLU HG2 H 2.218 . 1 672 74 74 GLU HG3 H 2.218 . 1 673 74 74 GLU C C 179.722 . 1 674 74 74 GLU CA C 59.518 . 1 675 74 74 GLU CB C 30.001 . 1 676 74 74 GLU CG C 37.296 . 1 677 74 74 GLU N N 117.145 . 1 678 75 75 ILE H H 8.035 . 1 679 75 75 ILE HA H 3.590 . 1 680 75 75 ILE HB H 1.826 . 1 681 75 75 ILE HG12 H 0.875 . 2 682 75 75 ILE HG13 H 1.580 . 2 683 75 75 ILE HG2 H 0.680 . 1 684 75 75 ILE HD1 H 0.596 . 1 685 75 75 ILE C C 178.292 . 1 686 75 75 ILE CA C 64.710 . 1 687 75 75 ILE CB C 39.000 . 1 688 75 75 ILE CG1 C 28.874 . 1 689 75 75 ILE CG2 C 17.313 . 1 690 75 75 ILE CD1 C 14.501 . 1 691 75 75 ILE N N 120.314 . 1 692 76 76 PHE H H 8.789 . 1 693 76 76 PHE HA H 3.749 . 1 694 76 76 PHE HB2 H 2.716 . 2 695 76 76 PHE HB3 H 2.956 . 2 696 76 76 PHE HD1 H 6.857 . 1 697 76 76 PHE HD2 H 6.857 . 1 698 76 76 PHE HE1 H 7.059 . 1 699 76 76 PHE HE2 H 7.059 . 1 700 76 76 PHE C C 176.290 . 1 701 76 76 PHE CA C 62.645 . 1 702 76 76 PHE CB C 40.811 . 1 703 76 76 PHE CD1 C 131.695 . 1 704 76 76 PHE CD2 C 131.695 . 1 705 76 76 PHE CE1 C 131.148 . 1 706 76 76 PHE CE2 C 131.148 . 1 707 76 76 PHE N N 121.192 . 1 708 77 77 GLU H H 8.396 . 1 709 77 77 GLU HA H 3.755 . 1 710 77 77 GLU HB2 H 1.990 . 2 711 77 77 GLU HB3 H 2.170 . 2 712 77 77 GLU HG2 H 2.325 . 2 713 77 77 GLU HG3 H 2.260 . 2 714 77 77 GLU C C 178.774 . 1 715 77 77 GLU CA C 59.100 . 1 716 77 77 GLU CB C 29.298 . 1 717 77 77 GLU CG C 36.100 . 1 718 77 77 GLU N N 117.924 . 1 719 78 78 ALA H H 7.238 . 1 720 78 78 ALA HA H 4.030 . 1 721 78 78 ALA HB H 1.358 . 1 722 78 78 ALA C C 179.203 . 1 723 78 78 ALA CA C 54.568 . 1 724 78 78 ALA CB C 18.016 . 1 725 78 78 ALA N N 119.676 . 1 726 79 79 ALA H H 7.208 . 1 727 79 79 ALA HA H 4.095 . 1 728 79 79 ALA HB H 1.177 . 1 729 79 79 ALA C C 178.757 . 1 730 79 79 ALA CA C 53.464 . 1 731 79 79 ALA CB C 19.121 . 1 732 79 79 ALA N N 119.815 . 1 733 80 80 ALA H H 7.893 . 1 734 80 80 ALA HA H 3.963 . 1 735 80 80 ALA HB H 1.085 . 1 736 80 80 ALA C C 178.060 . 1 737 80 80 ALA CA C 53.208 . 1 738 80 80 ALA CB C 18.849 . 1 739 80 80 ALA N N 119.921 . 1 740 81 81 THR H H 7.511 . 1 741 81 81 THR HA H 4.220 . 1 742 81 81 THR HB H 4.201 . 1 743 81 81 THR HG2 H 1.186 . 1 744 81 81 THR C C 175.272 . 1 745 81 81 THR CA C 62.802 . 1 746 81 81 THR CB C 69.832 . 1 747 81 81 THR CG2 C 21.431 . 1 748 81 81 THR N N 110.532 . 1 749 82 82 GLY H H 8.068 . 1 750 82 82 GLY HA2 H 3.871 . 2 751 82 82 GLY HA3 H 3.877 . 2 752 82 82 GLY C C 173.216 . 1 753 82 82 GLY CA C 45.760 . 1 754 82 82 GLY N N 111.737 . 1 755 83 83 LYS H H 7.721 . 1 756 83 83 LYS HA H 4.146 . 1 757 83 83 LYS HB2 H 1.584 . 2 758 83 83 LYS HB3 H 1.781 . 2 759 83 83 LYS HG2 H 1.298 . 1 760 83 83 LYS HG3 H 1.298 . 1 761 83 83 LYS HD2 H 1.600 . 1 762 83 83 LYS HD3 H 1.600 . 1 763 83 83 LYS HE2 H 2.920 . 1 764 83 83 LYS HE3 H 2.920 . 1 765 83 83 LYS C C 181.223 . 1 766 83 83 LYS CA C 57.179 . 1 767 83 83 LYS CB C 33.882 . 1 768 83 83 LYS CG C 24.845 . 1 769 83 83 LYS CD C 28.861 . 1 770 83 83 LYS CE C 42.016 . 1 771 83 83 LYS N N 125.680 . 1 stop_ save_