data_6113 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N assignment of the second PDZ domain of the neuronal adaptor protein X11alpha ; _BMRB_accession_number 6113 _BMRB_flat_file_name bmr6113.str _Entry_type original _Submission_date 2004-02-25 _Accession_date 2004-02-25 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Duquesne Aude E. . 2 'de Ruijter' Martina . . 3 Ubbink Marcellus . . 4 Brouwer Jaap . . 5 Canters Gerard W. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 460 "13C chemical shifts" 339 "15N chemical shifts" 89 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-09-01 original author . stop_ _Original_release_date 2005-09-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure of the Second PDZ Domain of the Neuronal Adaptor X11alpha and its Interaction with the C-terminal Peptide of the Human Copper Chaperone for Superoxide Dismutase' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Duquesne Aude E. . 2 'de Ruijter' Martina . . 3 Brouwer Jaap . . 4 Drijfhout Jan W. . 5 Nabuurs Sander B. . 6 Spronk Chris A. . 7 Vuister Geerten W. . 8 Ubbink Marcellus . . 9 Canters Gerard W. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 32 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 209 _Page_last 218 _Year 2005 _Details . loop_ _Keyword 'neuronal adaptor' 'copper chaperone for superoxide dismutase' stop_ save_ ################################## # Molecular system description # ################################## save_system_PDZ _Saveframe_category molecular_system _Mol_system_name 'second PDZ domain of X11alpha' _Abbreviation_common PDZ _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PDZ2alpha $PDZ2alpha stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function 'X11alpha can form complexes with proteins involved in intracellular trafficking' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PDZ2alpha _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PDZ-domain _Abbreviation_common PDZ _Molecular_mass 10053 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 90 _Mol_residue_sequence ; HHHHHLETMGNVTTVLIRRP DLRYQLGFSVQNGIICSLMR GGIAERGGVRVGHRIIEING QSVVATPHEKIVHILSNAVG EIHMKTMPAA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -6 HIS 2 -5 HIS 3 -4 HIS 4 -3 HIS 5 -2 HIS 6 -1 LEU 7 1 GLU 8 2 THR 9 3 MET 10 4 GLY 11 5 ASN 12 6 VAL 13 7 THR 14 8 THR 15 9 VAL 16 10 LEU 17 11 ILE 18 12 ARG 19 13 ARG 20 14 PRO 21 15 ASP 22 16 LEU 23 17 ARG 24 18 TYR 25 19 GLN 26 20 LEU 27 21 GLY 28 22 PHE 29 23 SER 30 24 VAL 31 25 GLN 32 26 ASN 33 27 GLY 34 28 ILE 35 29 ILE 36 30 CYS 37 31 SER 38 32 LEU 39 33 MET 40 34 ARG 41 35 GLY 42 36 GLY 43 37 ILE 44 38 ALA 45 39 GLU 46 40 ARG 47 41 GLY 48 42 GLY 49 43 VAL 50 44 ARG 51 45 VAL 52 46 GLY 53 47 HIS 54 48 ARG 55 49 ILE 56 50 ILE 57 51 GLU 58 52 ILE 59 53 ASN 60 54 GLY 61 55 GLN 62 56 SER 63 57 VAL 64 58 VAL 65 59 ALA 66 60 THR 67 61 PRO 68 62 HIS 69 63 GLU 70 64 LYS 71 65 ILE 72 66 VAL 73 67 HIS 74 68 ILE 75 69 LEU 76 70 SER 77 71 ASN 78 72 ALA 79 73 VAL 80 74 GLY 81 75 GLU 82 76 ILE 83 77 HIS 84 78 MET 85 79 LYS 86 80 THR 87 81 MET 88 82 PRO 89 83 ALA 90 84 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1U39 "Auto-Inhibition Mechanism Of X11sMINTS FAMILY SCAFFOLD Proteins Revealed By The Closed Conformation Of The Tandem Pdz Domains" 86.67 80 100.00 100.00 7.88e-47 PDB 1U3B "Auto-Inhibition Mechanism Of X11sMINTS FAMILY SCAFFOLD Proteins Revealed By The Closed Conformation Of The Tandem Pdz Domains" 87.78 185 100.00 100.00 5.51e-47 PDB 1Y7N "Solution Structure Of The Second Pdz Domain Of The Human Neuronal Adaptor X11alpha" 100.00 90 100.00 100.00 2.47e-56 DBJ BAC27784 "unnamed protein product [Mus musculus]" 87.78 452 100.00 100.00 1.31e-45 DBJ BAE28008 "unnamed protein product [Mus musculus]" 87.78 842 100.00 100.00 2.74e-44 DBJ BAE28031 "unnamed protein product [Mus musculus]" 87.78 843 100.00 100.00 2.87e-44 EMBL CDQ70350 "unnamed protein product [Oncorhynchus mykiss]" 87.78 198 100.00 100.00 7.98e-47 GB AAA61307 "x11 protein, partial [Homo sapiens]" 87.78 708 100.00 100.00 8.42e-45 GB AAC05303 "Mint1 [Rattus norvegicus]" 87.78 839 100.00 100.00 2.31e-44 GB AAC05304 "Mint1 [Homo sapiens]" 87.78 837 100.00 100.00 5.21e-44 GB AAC39766 "adaptor protein X11alpha [Homo sapiens]" 87.78 837 100.00 100.00 2.93e-44 GB AAI41182 "Apba1 protein [Mus musculus]" 87.78 842 100.00 100.00 2.53e-44 REF NP_001154 "amyloid beta A4 precursor protein-binding family A member 1 [Homo sapiens]" 87.78 837 100.00 100.00 2.93e-44 REF NP_001192743 "amyloid beta A4 precursor protein-binding family A member 1 [Bos taurus]" 87.78 835 100.00 100.00 2.32e-44 REF NP_113967 "amyloid beta A4 precursor protein-binding family A member 1 [Rattus norvegicus]" 87.78 839 100.00 100.00 2.31e-44 REF NP_796008 "amyloid beta A4 precursor protein-binding family A member 1 [Mus musculus]" 87.78 842 100.00 100.00 2.74e-44 REF XP_001093689 "PREDICTED: amyloid beta A4 precursor protein-binding family A member 1-like [Macaca mulatta]" 87.78 778 100.00 100.00 1.25e-44 SP B2RUJ5 "RecName: Full=Amyloid beta A4 precursor protein-binding family A member 1; AltName: Full=Adapter protein X11alpha; AltName: Ful" 87.78 842 100.00 100.00 2.74e-44 SP O35430 "RecName: Full=Amyloid beta A4 precursor protein-binding family A member 1; AltName: Full=Adapter protein X11alpha; AltName: Ful" 87.78 839 100.00 100.00 2.31e-44 SP Q02410 "RecName: Full=Amyloid beta A4 precursor protein-binding family A member 1; AltName: Full=Adapter protein X11alpha; AltName: Ful" 87.78 837 100.00 100.00 2.93e-44 TPG DAA26892 "TPA: amyloid beta A4 precursor protein-binding family A member 1-like [Bos taurus]" 87.78 835 100.00 100.00 2.32e-44 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Organ _Fraction _Gene_mnemonic $PDZ2alpha Human 9606 Eukaryota Metazoa Homo sapiens brain cytoplasm abpa1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_type _Vector_name $PDZ2alpha 'recombinant technology' 'E. coli' Escherichia coli BL21 'DE3 *RP' plasmid pET3H stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PDZ2alpha 2.2 mM '[U-95% 13C; U-90% 15N]' NaPi 10 mM . D2O 6 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PDZ2alpha 1.9 mM '[U-95% 13C; U-90% 15N]' NaPi 10 mM . D2O 99 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PDZ2alpha 2.2 mM '[U-90% 15N]' NaPi 10 mM . D2O 6 % . stop_ save_ ############################ # Computer software used # ############################ save_Azara _Saveframe_category software _Name Azara _Version 2.7 loop_ _Task 'data processing' stop_ _Details 'Azara, v2.7, copyright (C) 1993-2002 Wayne Boucher and Department of Biochemistry, University of Cambridge. The code may be obtained via anonymous ftp to www.bio.cam.ac.uk in the directory ~ftp/pub/azara' save_ save_Ansig _Saveframe_category software _Name Ansig _Version 'for Windows' loop_ _Task 'manual assignment of multidimentional NMR spectra' stop_ _Details 'Helgstrand, M., Kraulis, P., Allard, P. and Hard, T. (2000) J. Biomol. NMR, 18, 329-336' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label . save_ save_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HN(CA)CO_4 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label . save_ save_3D_15N-edited_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-edited NOESY' _Sample_label . save_ save_2D_1H-13C_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label . save_ save_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_H(CCCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCCO)NH _Sample_label . save_ save_CCCONH_9 _Saveframe_category NMR_applied_experiment _Experiment_name CCCONH _Sample_label . save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.7 0.1 pH temperature 290 1 K 'ionic strength' 0.010 . M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label TSP H 1 'methyl protons' ppm -0.015 internal indirect . . . 1.0 $entry_citation $entry_citation TSP C 13 'methyl protons' ppm -0.015 internal indirect . . . 0.251481697 $entry_citation $entry_citation TSP N 15 'methyl protons' ppm -0.015 internal indirect . . . 0.101328713 $entry_citation $entry_citation 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details ; No assignment provided for the His-tag although the numbering starts at the first histidine residue of the above mentioned His-tag. ; loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name PDZ2alpha _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 7 7 GLU H H 8.303 0.01 1 2 7 7 GLU N N 120.63 0.03 1 3 7 7 GLU CA C 56.43 0.03 1 4 7 7 GLU HA H 4.053 0.03 1 5 7 7 GLU C C 176.56 0.5 1 6 7 7 GLU CB C 29.57 0.04 1 7 7 7 GLU HB2 H 1.843 0.01 1 8 7 7 GLU HB3 H 1.743 0.01 1 9 7 7 GLU CG C 35.9 0.02 1 10 7 7 GLU HG2 H 2.043 0.01 1 11 7 7 GLU HG3 H 2.043 0.01 1 12 8 8 THR H H 7.873 0.01 1 13 8 8 THR N N 113.38 0.02 1 14 8 8 THR CA C 61.54 0.1 1 15 8 8 THR HA H 4.103 0.01 1 16 8 8 THR C C 174.53 0.5 1 17 8 8 THR CB C 69.18 0.1 1 18 8 8 THR HB H 3.993 0.03 1 19 8 8 THR CG2 C 21.2 0.02 1 20 8 8 THR HG2 H 0.943 0.03 1 21 9 9 MET H H 8.103 0.03 1 22 9 9 MET N N 121.4 0.01 1 23 9 9 MET CA C 55.14 0.03 1 24 9 9 MET HA H 4.243 0.03 1 25 9 9 MET C C 176.34 0.5 1 26 9 9 MET CB C 32.4 0.12 1 27 9 9 MET HB2 H 1.873 0.01 1 28 9 9 MET HB3 H 1.783 0.03 1 29 9 9 MET CG C 31.41 0.03 1 30 9 9 MET HG2 H 2.353 0.01 1 31 9 9 MET HG3 H 2.273 0.03 1 32 10 10 GLY H H 8.113 0.03 1 33 10 10 GLY N N 108.59 0.01 1 34 10 10 GLY CA C 44.83 0.5 1 35 10 10 GLY HA2 H 3.693 0.03 1 36 10 10 GLY HA3 H 3.693 0.03 1 37 10 10 GLY C C 173.33 0.5 1 38 11 11 ASN H H 8.123 0.03 1 39 11 11 ASN N N 117.31 0.02 1 40 11 11 ASN CA C 52.55 0.03 1 41 11 11 ASN HA H 4.483 0.01 1 42 11 11 ASN C C 174.55 0.5 1 43 11 11 ASN CB C 38.1 0.05 1 44 11 11 ASN HB2 H 2.583 0.01 1 45 11 11 ASN HB3 H 2.513 0.03 1 46 11 11 ASN ND2 N 111.32 0.02 1 47 11 11 ASN HD21 H 7.343 0.01 1 48 11 11 ASN HD22 H 6.663 0.01 1 49 12 12 VAL H H 7.783 0.01 1 50 12 12 VAL N N 119.7 0.02 1 51 12 12 VAL CA C 61.51 0.14 1 52 12 12 VAL HA H 4.293 0.03 1 53 12 12 VAL C C 176.35 0.5 1 54 12 12 VAL CB C 33.01 0.02 1 55 12 12 VAL HB H 1.803 0.03 1 56 12 12 VAL CG1 C 21.46 0.5 1 57 12 12 VAL HG1 H 0.693 0.01 1 58 12 12 VAL CG2 C 21.46 0.5 1 59 12 12 VAL HG2 H 0.693 0.01 1 60 13 13 THR H H 9.273 0.01 1 61 13 13 THR N N 125.59 0.02 1 62 13 13 THR CA C 62.35 0.1 1 63 13 13 THR HA H 4.283 0.03 1 64 13 13 THR C C 173.1 0.5 1 65 13 13 THR CB C 70.03 0.07 1 66 13 13 THR HB H 4.003 0.01 1 67 13 13 THR CG2 C 20.93 0.04 1 68 13 13 THR HG2 H 0.823 0.03 1 69 14 14 THR H H 8.553 0.03 1 70 14 14 THR N N 121.42 0.01 1 71 14 14 THR CA C 62.37 0.5 1 72 14 14 THR HA H 4.573 0.01 1 73 14 14 THR C C 173.1 0.01 1 74 14 14 THR CB C 69.28 0.13 1 75 14 14 THR HB H 3.853 0.03 1 76 14 14 THR CG2 C 21.38 0.02 1 77 14 14 THR HG2 H 0.963 0.03 1 78 15 15 VAL H H 8.683 0.03 1 79 15 15 VAL N N 124.9 0.01 1 80 15 15 VAL CA C 59.64 0.03 1 81 15 15 VAL HA H 4.233 0.03 1 82 15 15 VAL C C 173.88 0.5 1 83 15 15 VAL CB C 34.95 0.01 1 84 15 15 VAL HB H 1.503 0.01 1 85 15 15 VAL CG1 C 21.16 0.5 1 86 15 15 VAL HG1 H 0.413 0.03 1 87 15 15 VAL CG2 C 20.86 0.5 1 88 15 15 VAL HG2 H 0.403 0.01 1 89 16 16 LEU H H 8.033 0.01 1 90 16 16 LEU N N 128.56 0.02 1 91 16 16 LEU CA C 54.01 0.5 1 92 16 16 LEU HA H 4.743 0.01 1 93 16 16 LEU C C 174.95 0.5 1 94 16 16 LEU CB C 43.43 0.01 1 95 16 16 LEU HB2 H 1.413 0.03 1 96 16 16 LEU HB3 H 1.103 0.03 1 97 16 16 LEU CG C 27.52 0.05 1 98 16 16 LEU CD1 C 24.08 0.5 1 99 16 16 LEU HD1 H 0.373 0.03 1 100 16 16 LEU CD2 C 23.65 0.02 1 101 16 16 LEU HD2 H 0.243 0.03 1 102 16 16 LEU HG H 0.833 0.01 1 103 17 17 ILE H H 8.733 0.01 1 104 17 17 ILE N N 123.62 0.01 1 105 17 17 ILE CA C 59.23 0.15 1 106 17 17 ILE HA H 4.043 0.03 1 107 17 17 ILE C C 173.72 0.5 1 108 17 17 ILE CB C 40.78 0.08 1 109 17 17 ILE HB H 1.443 0.03 1 110 17 17 ILE CG2 C 17.46 0.07 1 111 17 17 ILE HG2 H 0.513 0.03 1 112 17 17 ILE CG1 C 26.8 0.04 1 113 17 17 ILE HG12 H 1.263 0.03 1 114 17 17 ILE HG13 H 0.663 0.01 1 115 17 17 ILE CD1 C 14 0.01 1 116 17 17 ILE HD1 H 0.543 0.01 1 117 18 18 ARG H H 8.193 0.01 1 118 18 18 ARG N N 125.23 0.01 1 119 18 18 ARG CA C 54.78 0.03 1 120 18 18 ARG HA H 4.433 0.01 1 121 18 18 ARG C C 173.63 0.02 1 122 18 18 ARG CB C 29.93 0.1 1 123 18 18 ARG HB2 H 1.323 0.03 1 124 18 18 ARG HB3 H 1.323 0.03 1 125 18 18 ARG CG C 27.93 0.07 1 126 18 18 ARG HG2 H 1.173 0.03 1 127 18 18 ARG HG3 H 1.003 0.03 1 128 18 18 ARG CD C 42.55 0.07 1 129 18 18 ARG HD2 H 2.853 0.03 1 130 18 18 ARG HD3 H 2.853 0.03 1 131 19 19 ARG H H 8.373 0.03 1 132 19 19 ARG N N 125.49 0.01 1 133 19 19 ARG CA C 51.93 0.07 1 134 19 19 ARG HA H 4.323 0.01 1 135 19 19 ARG C C 173.08 0.5 1 136 19 19 ARG CB C 32.55 0.5 1 137 19 19 ARG HB2 H 1.793 0.01 1 138 19 19 ARG HB3 H 1.663 0.01 1 139 19 19 ARG CG C 27.14 0.5 1 140 19 19 ARG HG2 H 1.423 0.01 1 141 19 19 ARG HG3 H 1.153 0.01 1 142 19 19 ARG CD C 44.49 0.09 1 143 19 19 ARG HD2 H 3.383 0.01 1 144 19 19 ARG HD3 H 2.673 0.03 1 145 19 19 ARG NE N 114.24 0.01 1 146 19 19 ARG HE H 6.843 0.03 1 147 20 20 PRO CA C 65.56 0.07 1 148 20 20 PRO HA H 3.813 0.01 1 149 20 20 PRO C C 175.74 0.5 1 150 20 20 PRO CB C 32.42 0.11 1 151 20 20 PRO HB2 H 2.083 0.01 1 152 20 20 PRO HB3 H 1.503 0.03 1 153 20 20 PRO CG C 26.71 0.5 1 154 20 20 PRO HG2 H 1.433 0.03 1 155 20 20 PRO HG3 H 1.303 0.03 1 156 20 20 PRO CD C 49.38 0.5 1 157 20 20 PRO HD2 H 3.203 0.03 1 158 20 20 PRO HD3 H 2.143 0.03 1 159 21 21 ASP H H 6.823 0.03 1 160 21 21 ASP N N 107.92 0.5 1 161 21 21 ASP CA C 52.67 0.05 1 162 21 21 ASP HA H 4.283 0.03 1 163 21 21 ASP C C 175.29 0.5 1 164 21 21 ASP CB C 42.35 0.01 1 165 21 21 ASP HB2 H 2.773 0.01 1 166 21 21 ASP HB3 H 2.633 0.03 1 167 22 22 LEU H H 8.223 0.03 1 168 22 22 LEU N N 117.06 0.02 1 169 22 22 LEU CA C 56.4 0.08 1 170 22 22 LEU HA H 3.813 0.03 1 171 22 22 LEU C C 177.31 0.5 1 172 22 22 LEU CB C 41.29 0.09 1 173 22 22 LEU HB2 H 1.483 0.03 1 174 22 22 LEU HB3 H 1.393 0.01 1 175 22 22 LEU CG C 26.46 0.08 1 176 22 22 LEU CD1 C 24.67 0.11 1 177 22 22 LEU HD1 H 0.693 0.01 1 178 22 22 LEU CD2 C 22.56 0.08 1 179 22 22 LEU HD2 H 0.523 0.01 1 180 22 22 LEU HG H 1.413 0.03 1 181 23 23 ARG H H 8.803 0.01 1 182 23 23 ARG N N 117.33 0.01 1 183 23 23 ARG CA C 57.07 0.13 1 184 23 23 ARG HA H 3.853 0.01 1 185 23 23 ARG C C 177.52 0.5 1 186 23 23 ARG CB C 29.35 0.09 1 187 23 23 ARG HB2 H 1.683 0.01 1 188 23 23 ARG HB3 H 1.513 0.03 1 189 23 23 ARG CG C 26.64 0.07 1 190 23 23 ARG HG2 H 1.493 0.01 1 191 23 23 ARG HG3 H 1.333 0.01 1 192 23 23 ARG CD C 42.98 0.5 1 193 23 23 ARG HD2 H 2.953 0.03 1 194 23 23 ARG HD3 H 2.843 0.03 1 195 24 24 TYR H H 7.473 0.01 1 196 24 24 TYR N N 118.74 0.04 1 197 24 24 TYR CA C 57.19 0.06 1 198 24 24 TYR HA H 4.113 0.01 1 199 24 24 TYR C C 175.46 0.01 1 200 24 24 TYR CB C 38.19 0.08 1 201 24 24 TYR HB2 H 2.903 0.01 1 202 24 24 TYR HB3 H 2.693 0.01 1 203 24 24 TYR HD1 H 7.083 0.03 1 204 24 24 TYR HD2 H 7.083 0.03 1 205 24 24 TYR HE1 H 6.823 0.03 1 206 24 24 TYR HE2 H 6.823 0.03 1 207 25 25 GLN H H 8.573 0.03 1 208 25 25 GLN N N 123.92 0.01 1 209 25 25 GLN CA C 54.9 0.1 1 210 25 25 GLN HA H 4.043 0.03 1 211 25 25 GLN C C 176.41 0.5 1 212 25 25 GLN CB C 28.53 0.02 1 213 25 25 GLN HB2 H 1.943 0.03 1 214 25 25 GLN HB3 H 1.713 0.03 1 215 25 25 GLN CG C 33.38 0.11 1 216 25 25 GLN HG2 H 2.193 0.03 1 217 25 25 GLN HG3 H 2.193 0.03 1 218 25 25 GLN NE2 N 112.43 0.5 1 219 25 25 GLN HE21 H 7.313 0.01 1 220 25 25 GLN HE22 H 6.703 0.01 1 221 26 26 LEU H H 8.643 0.01 1 222 26 26 LEU N N 120.71 0.02 1 223 26 26 LEU CA C 56.95 0.14 1 224 26 26 LEU HA H 3.733 0.03 1 225 26 26 LEU C C 177.41 0.5 1 226 26 26 LEU CB C 41.82 0.08 1 227 26 26 LEU HB2 H 1.303 0.01 1 228 26 26 LEU HB3 H 1.053 0.03 1 229 26 26 LEU CD2 C 22.69 0.5 1 230 26 26 LEU HD2 H 0.523 0.01 1 231 27 27 GLY H H 8.103 0.01 1 232 27 27 GLY N N 100.02 0.5 1 233 27 27 GLY CA C 46 0.1 1 234 27 27 GLY HA2 H 3.993 0.01 1 235 27 27 GLY HA3 H 3.583 0.03 1 236 27 27 GLY C C 174.47 0.5 1 237 28 28 PHE H H 7.103 0.03 1 238 28 28 PHE N N 113.23 0.02 1 239 28 28 PHE CA C 55.59 0.09 1 240 28 28 PHE HA H 4.923 0.01 1 241 28 28 PHE C C 172.32 0.5 1 242 28 28 PHE CB C 40 0.5 1 243 28 28 PHE HB2 H 3.113 0.03 1 244 28 28 PHE HB3 H 2.913 0.01 1 245 28 28 PHE HD1 H 6.723 0.03 1 246 28 28 PHE HD2 H 6.723 0.03 1 247 29 29 SER H H 7.913 0.01 1 248 29 29 SER N N 113.97 0.02 1 249 29 29 SER CA C 55.93 0.5 1 250 29 29 SER HA H 4.593 0.03 1 251 29 29 SER C C 172.58 0.01 1 252 29 29 SER CB C 65.25 0.08 1 253 29 29 SER HB2 H 3.513 0.01 1 254 29 29 SER HB3 H 3.513 0.01 1 255 30 30 VAL H H 8.383 0.01 1 256 30 30 VAL N N 119.96 0.01 1 257 30 30 VAL CA C 58.95 0.04 1 258 30 30 VAL HA H 4.993 0.01 1 259 30 30 VAL C C 174.33 0.5 1 260 30 30 VAL CB C 35.08 0.01 1 261 30 30 VAL HB H 1.593 0.01 1 262 30 30 VAL CG1 C 21.08 0.1 1 263 30 30 VAL HG1 H 0.593 0.01 1 264 30 30 VAL CG2 C 21.08 0.1 1 265 30 30 VAL HG2 H 0.593 0.01 1 266 31 31 GLN H H 8.843 0.03 1 267 31 31 GLN N N 123.25 0.02 1 268 31 31 GLN CA C 54.68 0.01 1 269 31 31 GLN HA H 3.643 0.01 1 270 31 31 GLN C C 175.59 0.01 1 271 31 31 GLN CB C 30.53 0.01 1 272 31 31 GLN HB2 H 2.213 0.03 1 273 31 31 GLN HB3 H 2.153 0.03 1 274 31 31 GLN CG C 33.23 0.04 1 275 31 31 GLN HG2 H 1.733 0.01 1 276 31 31 GLN HG3 H 1.733 0.01 1 277 32 32 ASN H H 9.473 0.03 1 278 32 32 ASN N N 127.58 0.02 1 279 32 32 ASN CA C 53.82 0.06 1 280 32 32 ASN HA H 4.113 0.03 1 281 32 32 ASN C C 174.59 0.02 1 282 32 32 ASN CB C 36.74 0.03 1 283 32 32 ASN HB2 H 2.853 0.03 1 284 32 32 ASN HB3 H 2.623 0.03 1 285 32 32 ASN ND2 N 112.45 0.5 1 286 32 32 ASN HD21 H 7.453 0.01 1 287 32 32 ASN HD22 H 6.743 0.01 1 288 33 33 GLY H H 8.823 0.01 1 289 33 33 GLY N N 101.9 0.04 1 290 33 33 GLY CA C 45.41 0.12 1 291 33 33 GLY HA2 H 4.123 0.03 1 292 33 33 GLY HA3 H 3.023 0.01 1 293 33 33 GLY C C 171.43 0.01 1 294 34 34 ILE H H 7.493 0.01 1 295 34 34 ILE N N 119.13 0.01 1 296 34 34 ILE CA C 58.48 0.04 1 297 34 34 ILE HA H 4.493 0.03 1 298 34 34 ILE C C 176.12 0.5 1 299 34 34 ILE CB C 38.72 0.08 1 300 34 34 ILE HB H 1.693 0.03 1 301 34 34 ILE CG2 C 16.61 0.03 1 302 34 34 ILE HG2 H 0.483 0.03 1 303 34 34 ILE CG1 C 27.41 0.5 1 304 34 34 ILE HG12 H 1.343 0.01 1 305 34 34 ILE HG13 H 0.703 0.03 1 306 34 34 ILE CD1 C 12.09 0.21 1 307 34 34 ILE HD1 H 0.583 0.03 1 308 35 35 ILE H H 8.813 0.03 1 309 35 35 ILE N N 127.03 0.01 1 310 35 35 ILE CA C 61.91 0.04 1 311 35 35 ILE HA H 4.213 0.03 1 312 35 35 ILE C C 176.15 0.01 1 313 35 35 ILE CB C 36.92 0.07 1 314 35 35 ILE HB H 1.903 0.03 1 315 35 35 ILE CG2 C 18.3 0.5 1 316 35 35 ILE HG2 H 0.593 0.03 1 317 35 35 ILE CG1 C 27.92 0.09 1 318 35 35 ILE HG12 H 1.433 0.01 1 319 35 35 ILE HG13 H 0.763 0.03 1 320 35 35 ILE CD1 C 13.64 0.02 1 321 35 35 ILE HD1 H 0.393 0.03 1 322 36 36 CYS H H 8.683 0.01 1 323 36 36 CYS N N 126.21 0.01 1 324 36 36 CYS CA C 57.81 0.07 1 325 36 36 CYS HA H 4.683 0.01 1 326 36 36 CYS C C 173.52 0.5 1 327 36 36 CYS CB C 29.59 0.05 1 328 36 36 CYS HB2 H 2.803 0.01 1 329 36 36 CYS HB3 H 2.533 0.03 1 330 37 37 SER H H 7.633 0.01 1 331 37 37 SER N N 113.78 0.01 1 332 37 37 SER CA C 57.37 0.1 1 333 37 37 SER HA H 4.223 0.03 1 334 37 37 SER C C 171.38 0.5 1 335 37 37 SER CB C 63.82 0.05 1 336 37 37 SER HB2 H 3.583 0.03 1 337 37 37 SER HB3 H 3.583 0.03 1 338 38 38 LEU H H 8.203 0.03 1 339 38 38 LEU N N 120.85 0.03 1 340 38 38 LEU CA C 53.65 0.02 1 341 38 38 LEU HA H 4.603 0.01 1 342 38 38 LEU C C 175.39 0.01 1 343 38 38 LEU CB C 46.29 0.07 1 344 38 38 LEU HB2 H 1.383 0.03 1 345 38 38 LEU HB3 H 1.013 0.01 1 346 39 39 MET H H 8.193 0.03 1 347 39 39 MET N N 124.45 0.03 1 348 39 39 MET CA C 54.59 0.04 1 349 39 39 MET HA H 4.353 0.03 1 350 39 39 MET C C 176.34 0.5 1 351 39 39 MET CB C 33.23 0.07 1 352 39 39 MET HB2 H 2.003 0.01 1 353 39 39 MET HB3 H 1.943 0.01 1 354 39 39 MET CG C 31.26 0.5 1 355 39 39 MET HG2 H 1.773 0.03 1 356 39 39 MET HG3 H 1.773 0.03 1 357 40 40 ARG H H 8.893 0.01 1 358 40 40 ARG N N 129.99 0.01 1 359 40 40 ARG CA C 56.79 0.11 1 360 40 40 ARG HA H 3.983 0.03 1 361 40 40 ARG C C 178.03 0.5 1 362 40 40 ARG CB C 28.83 0.07 1 363 40 40 ARG HB2 H 1.603 0.03 1 364 40 40 ARG HB3 H 1.603 0.03 1 365 40 40 ARG CG C 26.29 0.08 1 366 40 40 ARG HG2 H 1.583 0.03 1 367 40 40 ARG HG3 H 1.413 0.03 1 368 40 40 ARG CD C 42.38 0.07 1 369 40 40 ARG HD2 H 3.023 0.03 1 370 40 40 ARG HD3 H 3.023 0.03 1 371 41 41 GLY H H 9.523 0.01 1 372 41 41 GLY N N 114.01 0.01 1 373 41 41 GLY CA C 45.27 0.1 1 374 41 41 GLY HA2 H 3.933 0.03 1 375 41 41 GLY HA3 H 3.553 0.03 1 376 41 41 GLY C C 174.56 0.01 1 377 42 42 GLY H H 7.473 0.01 1 378 42 42 GLY N N 105.45 0.02 1 379 42 42 GLY CA C 44.44 0.18 1 380 42 42 GLY HA2 H 4.233 0.03 1 381 42 42 GLY HA3 H 3.773 0.03 1 382 42 42 GLY C C 174 0.5 1 383 43 43 ILE H H 8.473 0.01 1 384 43 43 ILE N N 112.99 0.03 1 385 43 43 ILE CA C 64.86 0.11 1 386 43 43 ILE HA H 3.693 0.03 1 387 43 43 ILE C C 178.6 0.5 1 388 43 43 ILE CB C 37.18 0.05 1 389 43 43 ILE HB H 1.803 0.03 1 390 43 43 ILE CG2 C 17.89 0.03 1 391 43 43 ILE HG2 H 0.943 0.03 1 392 43 43 ILE CG1 C 26.07 0.07 1 393 43 43 ILE HG12 H 1.373 0.03 1 394 43 43 ILE HG13 H 1.263 0.03 1 395 43 43 ILE CD1 C 13.84 0.06 1 396 43 43 ILE HD1 H 0.723 0.03 1 397 44 44 ALA H H 7.843 0.01 1 398 44 44 ALA N N 123.17 0.02 1 399 44 44 ALA CA C 54.24 0.05 1 400 44 44 ALA HA H 3.843 0.01 1 401 44 44 ALA C C 178.4 0.5 1 402 44 44 ALA CB C 18.26 0.02 1 403 44 44 ALA HB H 1.213 0.01 1 404 45 45 GLU H H 8.793 0.01 1 405 45 45 GLU N N 121.42 0.01 1 406 45 45 GLU CA C 59.27 0.06 1 407 45 45 GLU HA H 3.713 0.03 1 408 45 45 GLU C C 180.64 0.5 1 409 45 45 GLU CB C 29.38 0.1 1 410 45 45 GLU HB2 H 1.963 0.01 1 411 45 45 GLU HB3 H 1.843 0.01 1 412 45 45 GLU CG C 36.49 0.5 1 413 45 45 GLU HG2 H 2.023 0.03 1 414 45 45 GLU HG3 H 2.023 0.03 1 415 46 46 ARG H H 7.973 0.03 1 416 46 46 ARG N N 117.66 0.01 1 417 46 46 ARG CA C 58.5 0.1 1 418 46 46 ARG HA H 3.863 0.03 1 419 46 46 ARG C C 177.38 0.5 1 420 46 46 ARG CB C 29.75 0.03 1 421 46 46 ARG HB2 H 1.653 0.01 1 422 46 46 ARG HB3 H 1.513 0.03 1 423 46 46 ARG CG C 27.51 0.02 1 424 46 46 ARG HG2 H 1.523 0.03 1 425 46 46 ARG HG3 H 1.333 0.03 1 426 46 46 ARG CD C 42.88 0.05 1 427 46 46 ARG HD2 H 2.953 0.01 1 428 46 46 ARG HD3 H 2.953 0.01 1 429 47 47 GLY H H 7.373 0.01 1 430 47 47 GLY N N 104.33 0.03 1 431 47 47 GLY CA C 45.19 0.11 1 432 47 47 GLY HA2 H 4.153 0.03 1 433 47 47 GLY HA3 H 3.333 0.03 1 434 47 47 GLY C C 173.23 0.5 1 435 48 48 GLY H H 7.213 0.03 1 436 48 48 GLY N N 104.12 0.01 1 437 48 48 GLY CA C 44.42 0.04 1 438 48 48 GLY HA2 H 4.113 0.01 1 439 48 48 GLY HA3 H 3.353 0.01 1 440 48 48 GLY C C 174.54 0.5 1 441 49 49 VAL H H 7.353 0.03 1 442 49 49 VAL N N 120.05 0.03 1 443 49 49 VAL CA C 63.52 0.05 1 444 49 49 VAL HA H 3.143 0.01 1 445 49 49 VAL C C 174.02 0.5 1 446 49 49 VAL CB C 30.23 0.02 1 447 49 49 VAL HB H 1.023 0.03 1 448 49 49 VAL CG1 C 23.73 0.08 1 449 49 49 VAL HG1 H 0.243 0.01 1 450 49 49 VAL CG2 C 22.39 0.02 1 451 49 49 VAL HG2 H 0.043 0.03 1 452 50 50 ARG H H 7.363 0.03 1 453 50 50 ARG N N 124.8 0.02 1 454 50 50 ARG CA C 52.81 0.12 1 455 50 50 ARG HA H 4.133 0.03 1 456 50 50 ARG C C 174.83 0.01 1 457 50 50 ARG CB C 31.12 0.01 1 458 50 50 ARG HB2 H 0.943 0.01 1 459 50 50 ARG HB3 H 0.123 0.01 1 460 50 50 ARG CG C 26.02 0.02 1 461 50 50 ARG HG2 H 1.033 0.03 1 462 50 50 ARG HG3 H 1.033 0.03 1 463 50 50 ARG CD C 42.58 0.03 1 464 50 50 ARG HD2 H 2.663 0.01 1 465 50 50 ARG HD3 H 2.573 0.03 1 466 51 51 VAL H H 7.973 0.01 1 467 51 51 VAL N N 119.34 0.04 1 468 51 51 VAL CA C 63.17 0.09 1 469 51 51 VAL HA H 3.223 0.01 1 470 51 51 VAL C C 176.77 0.02 1 471 51 51 VAL CB C 31.21 0.03 1 472 51 51 VAL HB H 1.633 0.03 1 473 51 51 VAL CG1 C 22.48 0.09 1 474 51 51 VAL HG1 H 0.673 0.01 1 475 51 51 VAL CG2 C 20.83 0.08 1 476 51 51 VAL HG2 H 0.643 0.01 1 477 52 52 GLY H H 8.753 0.03 1 478 52 52 GLY N N 112.22 0.01 1 479 52 52 GLY CA C 44.53 0.05 1 480 52 52 GLY HA2 H 4.173 0.01 1 481 52 52 GLY HA3 H 3.423 0.01 1 482 52 52 GLY C C 174.06 0.5 1 483 53 53 HIS H H 7.233 0.01 1 484 53 53 HIS N N 117.79 0.01 1 485 53 53 HIS CA C 55.66 0.07 1 486 53 53 HIS HA H 4.663 0.01 1 487 53 53 HIS C C 174.02 0.5 1 488 53 53 HIS CB C 33.71 0.01 1 489 53 53 HIS HB2 H 2.993 0.01 1 490 53 53 HIS HB3 H 2.533 0.01 1 491 54 54 ARG H H 9.263 0.01 1 492 54 54 ARG N N 119.73 0.01 1 493 54 54 ARG CA C 53.77 0.07 1 494 54 54 ARG HA H 4.753 0.01 1 495 54 54 ARG C C 175.89 0.5 1 496 54 54 ARG CB C 32.33 0.04 1 497 54 54 ARG HB2 H 1.413 0.01 1 498 54 54 ARG HB3 H 1.413 0.01 1 499 54 54 ARG CG C 27.15 0.5 1 500 54 54 ARG HG2 H 1.323 0.03 1 501 54 54 ARG HG3 H 1.143 0.03 1 502 54 54 ARG CD C 43.26 0.5 1 503 54 54 ARG HD2 H 3.063 0.03 1 504 54 54 ARG HD3 H 2.853 0.03 1 505 54 54 ARG NE N 113.49 0.5 1 506 54 54 ARG HE H 7.273 0.03 1 507 55 55 ILE H H 8.603 0.03 1 508 55 55 ILE N N 124.4 0.02 1 509 55 55 ILE CA C 62.27 0.12 1 510 55 55 ILE HA H 3.773 0.03 1 511 55 55 ILE C C 174.73 0.5 1 512 55 55 ILE CB C 38.54 0.05 1 513 55 55 ILE HB H 1.413 0.03 1 514 55 55 ILE CG2 C 18.57 0.1 1 515 55 55 ILE HG2 H 0.623 0.03 1 516 55 55 ILE CG1 C 27.17 0.15 1 517 55 55 ILE HG12 H 1.563 0.03 1 518 55 55 ILE HG13 H 1.563 0.03 1 519 55 55 ILE CD1 C 14.68 0.03 1 520 55 55 ILE HD1 H 0.643 0.03 1 521 56 56 ILE H H 8.583 0.03 1 522 56 56 ILE N N 119.19 0.02 1 523 56 56 ILE CA C 60.42 0.06 1 524 56 56 ILE HA H 4.303 0.03 1 525 56 56 ILE C C 176.89 0.01 1 526 56 56 ILE CB C 38.57 0.06 1 527 56 56 ILE HB H 1.653 0.01 1 528 56 56 ILE CG2 C 17.38 0.04 1 529 56 56 ILE HG2 H 0.593 0.03 1 530 56 56 ILE CG1 C 26.69 0.02 1 531 56 56 ILE HG12 H 1.003 0.01 1 532 56 56 ILE HG13 H 0.633 0.01 1 533 56 56 ILE CD1 C 13.1 0.09 1 534 56 56 ILE HD1 H 0.533 0.03 1 535 57 57 GLU H H 7.583 0.03 1 536 57 57 GLU N N 123.2 0.01 1 537 57 57 GLU CA C 55.32 0.1 1 538 57 57 GLU HA H 4.993 0.01 1 539 57 57 GLU C C 174.55 0.5 1 540 57 57 GLU CB C 35.73 0.1 1 541 57 57 GLU HB2 H 1.673 0.03 1 542 57 57 GLU HB3 H 1.523 0.01 1 543 57 57 GLU CG C 36.88 0.08 1 544 57 57 GLU HG2 H 1.673 0.03 1 545 57 57 GLU HG3 H 1.593 0.03 1 546 58 58 ILE H H 8.333 0.03 1 547 58 58 ILE N N 120.77 0.02 1 548 58 58 ILE CA C 60.6 0.13 1 549 58 58 ILE HA H 4.503 0.01 1 550 58 58 ILE C C 175.7 0.5 1 551 58 58 ILE CB C 40.91 0.03 1 552 58 58 ILE HB H 1.373 0.03 1 553 58 58 ILE CG2 C 16.42 0.07 1 554 58 58 ILE HG2 H 0.553 0.03 1 555 58 58 ILE CG1 C 27.39 0.08 1 556 58 58 ILE HG12 H 1.333 0.03 1 557 58 58 ILE HG13 H 0.673 0.01 1 558 58 58 ILE CD1 C 14.44 0.5 1 559 58 58 ILE HD1 H 0.553 0.11 1 560 59 59 ASN H H 10.123 0.01 1 561 59 59 ASN N N 128.6 0.02 1 562 59 59 ASN CA C 54 0.21 1 563 59 59 ASN HA H 4.363 0.03 1 564 59 59 ASN C C 175.27 0.01 1 565 59 59 ASN CB C 36.46 0.02 1 566 59 59 ASN HB2 H 2.963 0.03 1 567 59 59 ASN HB3 H 2.593 0.01 1 568 59 59 ASN ND2 N 109.13 0.01 1 569 59 59 ASN HD21 H 7.653 0.01 1 570 59 59 ASN HD22 H 6.523 0.01 1 571 60 60 GLY H H 8.713 0.01 1 572 60 60 GLY N N 102.89 0.04 1 573 60 60 GLY CA C 44.98 0.09 1 574 60 60 GLY HA2 H 3.873 0.01 1 575 60 60 GLY HA3 H 3.353 0.01 1 576 60 60 GLY C C 173.08 0.02 1 577 61 61 GLN H H 7.753 0.01 1 578 61 61 GLN N N 119.36 0.03 1 579 61 61 GLN CA C 53.14 0.07 1 580 61 61 GLN HA H 4.323 0.03 1 581 61 61 GLN C C 174.76 0.01 1 582 61 61 GLN CB C 29.76 0.06 1 583 61 61 GLN HB2 H 1.893 0.03 1 584 61 61 GLN HB3 H 1.783 0.01 1 585 61 61 GLN CG C 32.77 0.1 1 586 61 61 GLN HG2 H 2.113 0.01 1 587 61 61 GLN HG3 H 2.043 0.01 1 588 61 61 GLN NE2 N 111.03 0.01 1 589 61 61 GLN HE21 H 7.363 0.01 1 590 61 61 GLN HE22 H 6.613 0.03 1 591 62 62 SER H H 8.803 0.01 1 592 62 62 SER N N 119.5 0.5 1 593 62 62 SER CA C 58.11 0.05 1 594 62 62 SER HA H 4.443 0.03 1 595 62 62 SER C C 176.92 0.02 1 596 62 62 SER CB C 62.38 0.05 1 597 62 62 SER HB2 H 3.853 0.01 1 598 62 62 SER HB3 H 3.613 0.03 1 599 63 63 VAL H H 7.813 0.03 1 600 63 63 VAL N N 118.14 0.02 1 601 63 63 VAL CA C 59.44 0.12 1 602 63 63 VAL HA H 5.023 0.01 1 603 63 63 VAL C C 176.57 0.01 1 604 63 63 VAL CB C 30.84 0.03 1 605 63 63 VAL HB H 2.293 0.03 1 606 63 63 VAL CG1 C 20.07 0.16 1 607 63 63 VAL HG1 H 0.593 0.01 1 608 63 63 VAL CG2 C 18.59 0.04 1 609 63 63 VAL HG2 H 0.273 0.01 1 610 64 64 VAL H H 7.173 0.01 1 611 64 64 VAL N N 120.05 0.01 1 612 64 64 VAL CA C 64.59 0.09 1 613 64 64 VAL HA H 3.733 0.03 1 614 64 64 VAL C C 175.94 0.5 1 615 64 64 VAL CB C 31.55 0.04 1 616 64 64 VAL HB H 1.833 0.03 1 617 64 64 VAL CG1 C 20.92 0.05 1 618 64 64 VAL HG1 H 0.843 0.03 1 619 64 64 VAL CG2 C 20.88 0.07 1 620 64 64 VAL HG2 H 0.803 0.01 1 621 65 65 ALA H H 8.433 0.01 1 622 65 65 ALA N N 122.88 0.02 1 623 65 65 ALA CA C 50.74 0.01 1 624 65 65 ALA HA H 4.313 0.01 1 625 65 65 ALA C C 176.46 0.01 1 626 65 65 ALA CB C 17.95 0.03 1 627 65 65 ALA HB H 1.123 0.03 1 628 66 66 THR H H 7.063 0.03 1 629 66 66 THR N N 118.73 0.02 1 630 66 66 THR CA C 60.59 0.03 1 631 66 66 THR HA H 4.313 0.03 1 632 66 66 THR C C 171.36 0.5 1 633 66 66 THR CB C 70.27 0.12 1 634 66 66 THR HB H 3.673 0.03 1 635 67 67 PRO CA C 62.52 0.08 1 636 67 67 PRO HA H 4.213 0.03 1 637 67 67 PRO CB C 32.7 0.03 1 638 67 67 PRO HB2 H 2.333 0.01 1 639 67 67 PRO HB3 H 1.763 0.01 1 640 67 67 PRO CG C 27.45 0.04 1 641 67 67 PRO HG2 H 1.883 0.01 1 642 67 67 PRO HG3 H 1.883 0.01 1 643 67 67 PRO CD C 51.2 0.04 1 644 67 67 PRO HD2 H 3.813 0.03 1 645 67 67 PRO HD3 H 3.453 0.03 1 646 68 68 HIS H H 8.723 0.03 1 647 68 68 HIS N N 122.89 0.04 1 648 68 68 HIS CA C 59.9 0.08 1 649 68 68 HIS HA H 3.993 0.03 1 650 68 68 HIS C C 176.59 0.5 1 651 68 68 HIS CB C 31.48 0.11 1 652 68 68 HIS HB2 H 3.183 0.01 1 653 68 68 HIS HB3 H 2.853 0.03 1 654 69 69 GLU H H 9.323 0.01 1 655 69 69 GLU N N 114.71 0.02 1 656 69 69 GLU CA C 59.18 0.09 1 657 69 69 GLU HA H 3.533 0.01 1 658 69 69 GLU C C 178.63 0.5 1 659 69 69 GLU CB C 28.25 0.1 1 660 69 69 GLU HB2 H 1.803 0.01 1 661 69 69 GLU HB3 H 1.803 0.01 1 662 69 69 GLU CG C 36.19 0.12 1 663 69 69 GLU HG2 H 2.163 0.03 1 664 69 69 GLU HG3 H 2.163 0.03 1 665 70 70 LYS H H 7.123 0.01 1 666 70 70 LYS N N 118.4 0.5 1 667 70 70 LYS CA C 57.64 0.12 1 668 70 70 LYS HA H 4.053 0.01 1 669 70 70 LYS C C 178.02 0.5 1 670 70 70 LYS CB C 31.4 0.05 1 671 70 70 LYS HB2 H 1.683 0.03 1 672 70 70 LYS HB3 H 1.683 0.03 1 673 70 70 LYS CG C 24.69 0.06 1 674 70 70 LYS HG2 H 1.263 0.03 1 675 70 70 LYS HG3 H 1.233 0.03 1 676 70 70 LYS CD C 28.35 0.09 1 677 70 70 LYS HD2 H 1.493 0.03 1 678 70 70 LYS HD3 H 1.443 0.03 1 679 70 70 LYS CE C 41.35 0.08 1 680 70 70 LYS HE2 H 2.723 0.03 1 681 70 70 LYS HE3 H 2.723 0.03 1 682 71 71 ILE H H 7.353 0.01 1 683 71 71 ILE N N 119.96 0.05 1 684 71 71 ILE CA C 66.07 0.05 1 685 71 71 ILE HA H 3.263 0.03 1 686 71 71 ILE C C 177.19 0.5 1 687 71 71 ILE CB C 37.4 0.07 1 688 71 71 ILE HB H 1.723 0.03 1 689 71 71 ILE CG2 C 16.48 0.5 1 690 71 71 ILE HG2 H 0.573 0.01 1 691 71 71 ILE CG1 C 29.74 0.08 1 692 71 71 ILE HG12 H 1.523 0.03 1 693 71 71 ILE HG13 H 0.483 0.01 1 694 71 71 ILE CD1 C 13.12 0.02 1 695 71 71 ILE HD1 H 0.753 0.03 1 696 72 72 VAL H H 7.563 0.03 1 697 72 72 VAL N N 116.08 0.01 1 698 72 72 VAL CA C 66.35 0.06 1 699 72 72 VAL HA H 3.183 0.03 1 700 72 72 VAL C C 178.42 0.5 1 701 72 72 VAL CB C 30.99 0.11 1 702 72 72 VAL HB H 1.663 0.03 1 703 72 72 VAL CG1 C 21.87 0.02 1 704 72 72 VAL HG1 H 0.413 0.03 1 705 72 72 VAL CG2 C 20.69 0.05 1 706 72 72 VAL HG2 H 0.613 0.01 1 707 73 73 HIS H H 7.573 0.03 1 708 73 73 HIS N N 120.71 0.02 1 709 73 73 HIS CA C 60.06 0.07 1 710 73 73 HIS HA H 3.973 0.01 1 711 73 73 HIS C C 177.94 0.5 1 712 73 73 HIS CB C 30.65 0.23 1 713 73 73 HIS HB2 H 3.083 0.03 1 714 73 73 HIS HB3 H 3.013 0.03 1 715 74 74 ILE H H 8.153 0.03 1 716 74 74 ILE N N 119.42 0.02 1 717 74 74 ILE CA C 64.88 0.12 1 718 74 74 ILE HA H 3.383 0.01 1 719 74 74 ILE C C 179.4 0.5 1 720 74 74 ILE CB C 38.36 0.1 1 721 74 74 ILE HB H 1.673 0.01 1 722 74 74 ILE CG2 C 16.91 0.05 1 723 74 74 ILE HG2 H 0.643 0.03 1 724 74 74 ILE CG1 C 28.43 0.11 1 725 74 74 ILE HG12 H 0.853 0.03 1 726 74 74 ILE HG13 H 0.853 0.03 1 727 74 74 ILE CD1 C 13.51 0.14 1 728 74 74 ILE HD1 H 0.593 0.03 1 729 75 75 LEU H H 7.823 0.01 1 730 75 75 LEU N N 117.05 0.01 1 731 75 75 LEU CA C 57.34 0.12 1 732 75 75 LEU HA H 3.693 0.01 1 733 75 75 LEU C C 178.04 0.5 1 734 75 75 LEU CB C 41.52 0.09 1 735 75 75 LEU HB2 H 1.573 0.01 1 736 75 75 LEU HB3 H 1.073 0.01 1 737 75 75 LEU CG C 25.75 0.1 1 738 75 75 LEU CD1 C 22.4 0.04 1 739 75 75 LEU HD1 H 0.683 0.03 1 740 75 75 LEU HD2 H 0.683 0.03 1 741 75 75 LEU HG H 0.563 0.03 1 742 76 76 SER H H 8.213 0.01 1 743 76 76 SER N N 111.38 0.04 1 744 76 76 SER CA C 60.98 0.12 1 745 76 76 SER HA H 3.963 0.03 1 746 76 76 SER C C 175.14 0.5 1 747 76 76 SER CB C 62.6 0.12 1 748 76 76 SER HB2 H 3.653 0.01 1 749 76 76 SER HB3 H 3.653 0.01 1 750 77 77 ASN H H 6.843 0.01 1 751 77 77 ASN N N 115.1 0.01 1 752 77 77 ASN CA C 52.98 0.12 1 753 77 77 ASN HA H 4.503 0.01 1 754 77 77 ASN C C 173.33 0.5 1 755 77 77 ASN CB C 40.14 0.08 1 756 77 77 ASN HB2 H 2.493 0.03 1 757 77 77 ASN HB3 H 2.133 0.03 1 758 77 77 ASN ND2 N 113.43 0.5 1 759 77 77 ASN HD21 H 6.923 0.01 1 760 77 77 ASN HD22 H 6.353 0.01 1 761 78 78 ALA H H 7.023 0.01 1 762 78 78 ALA N N 124.43 0.06 1 763 78 78 ALA CA C 52.31 0.02 1 764 78 78 ALA HA H 4.133 0.03 1 765 78 78 ALA C C 175.23 0.5 1 766 78 78 ALA CB C 17.47 0.5 1 767 78 78 ALA HB H 1.163 0.03 1 768 79 79 VAL H H 8.093 0.01 1 769 79 79 VAL N N 116.01 0.01 1 770 79 79 VAL CA C 59.73 0.07 1 771 79 79 VAL HA H 4.163 0.03 1 772 79 79 VAL C C 174.45 0.5 1 773 79 79 VAL CB C 35.72 0.1 1 774 79 79 VAL HB H 1.743 0.01 1 775 79 79 VAL CG1 C 20.27 0.22 1 776 79 79 VAL HG1 H 0.583 0.01 1 777 79 79 VAL CG2 C 19.49 0.21 1 778 79 79 VAL HG2 H 0.613 0.03 1 779 80 80 GLY H H 8.543 0.03 1 780 80 80 GLY N N 111.96 0.01 1 781 80 80 GLY CA C 44.61 0.06 1 782 80 80 GLY HA2 H 3.913 0.01 1 783 80 80 GLY HA3 H 3.203 0.03 1 784 80 80 GLY C C 173.55 0.5 1 785 81 81 GLU H H 8.303 0.01 1 786 81 81 GLU N N 124.33 0.02 1 787 81 81 GLU CA C 55.57 0.1 1 788 81 81 GLU HA H 4.173 0.03 1 789 81 81 GLU C C 175.28 0.5 1 790 81 81 GLU CB C 29.54 0.06 1 791 81 81 GLU HB2 H 1.753 0.01 1 792 81 81 GLU HB3 H 1.373 0.01 1 793 81 81 GLU CG C 36.52 0.07 1 794 81 81 GLU HG2 H 2.043 0.03 1 795 81 81 GLU HG3 H 1.703 0.03 1 796 82 82 ILE H H 9.083 0.01 1 797 82 82 ILE N N 126.9 0.01 1 798 82 82 ILE CA C 60.64 0.14 1 799 82 82 ILE HA H 4.163 0.01 1 800 82 82 ILE C C 174.35 0.01 1 801 82 82 ILE CB C 38.71 0.03 1 802 82 82 ILE HB H 1.533 0.03 1 803 82 82 ILE CG2 C 16.21 0.11 1 804 82 82 ILE HG2 H 0.433 0.03 1 805 82 82 ILE CG1 C 26.2 0.08 1 806 82 82 ILE HG12 H 1.243 0.01 1 807 82 82 ILE HG13 H 1.243 0.01 1 808 82 82 ILE CD1 C 14.8 0.05 1 809 82 82 ILE HD1 H 0.443 0.03 1 810 83 83 HIS H H 8.513 0.01 1 811 83 83 HIS N N 126.8 0.03 1 812 83 83 HIS CA C 54.34 0.06 1 813 83 83 HIS HA H 4.933 0.03 1 814 83 83 HIS C C 175.71 0.5 1 815 83 83 HIS CB C 31.79 0.5 1 816 83 83 HIS HB2 H 2.953 0.01 1 817 83 83 HIS HB3 H 2.823 0.03 1 818 84 84 MET H H 8.733 0.03 1 819 84 84 MET N N 119.9 0.04 1 820 84 84 MET CA C 53.55 0.04 1 821 84 84 MET HA H 5.233 0.03 1 822 84 84 MET C C 174.54 0.5 1 823 84 84 MET CB C 38.08 0.02 1 824 84 84 MET HB2 H 1.843 0.03 1 825 84 84 MET HB3 H 1.553 0.01 1 826 84 84 MET CG C 31.19 0.5 1 827 84 84 MET HG2 H 2.253 0.03 1 828 84 84 MET HG3 H 2.073 0.03 1 829 85 85 LYS H H 8.033 0.01 1 830 85 85 LYS N N 118.72 0.02 1 831 85 85 LYS CA C 54.43 0.03 1 832 85 85 LYS HA H 5.373 0.03 1 833 85 85 LYS C C 176 0.5 1 834 85 85 LYS CB C 35.57 0.08 1 835 85 85 LYS HB2 H 1.363 0.03 1 836 85 85 LYS HB3 H 1.303 0.01 1 837 85 85 LYS CG C 25.12 0.5 1 838 85 85 LYS HG2 H 1.163 0.03 1 839 85 85 LYS HG3 H 1.163 0.03 1 840 85 85 LYS CD C 28.91 0.05 1 841 85 85 LYS HD2 H 1.363 0.03 1 842 85 85 LYS HD3 H 1.163 0.03 1 843 86 86 THR H H 9.243 0.03 1 844 86 86 THR N N 114.52 0.02 1 845 86 86 THR CA C 59.49 0.07 1 846 86 86 THR HA H 5.303 0.01 1 847 86 86 THR C C 171.73 0.5 1 848 86 86 THR CB C 69.39 0.1 1 849 86 86 THR HB H 4.223 0.01 1 850 86 86 THR CG2 C 20.29 0.5 1 851 86 86 THR HG2 H 0.693 0.01 1 852 87 87 MET H H 8.633 0.01 1 853 87 87 MET N N 116.17 0.01 1 854 87 87 MET CA C 53.03 0.04 1 855 87 87 MET HA H 4.753 0.03 1 856 87 87 MET C C 171.41 0.5 1 857 87 87 MET CB C 35.36 0.07 1 858 87 87 MET HB2 H 1.773 0.01 1 859 87 87 MET HB3 H 1.663 0.03 1 860 87 87 MET CG C 30.29 0.5 1 861 87 87 MET HG2 H 2.163 0.03 1 862 87 87 MET HG3 H 2.163 0.03 1 863 88 88 PRO CA C 63.02 0.05 1 864 88 88 PRO HA H 3.573 0.03 1 865 88 88 PRO C C 176.09 0.5 1 866 88 88 PRO CB C 31.51 0.07 1 867 88 88 PRO HB2 H 1.933 0.03 1 868 88 88 PRO HB3 H 1.563 0.03 1 869 88 88 PRO CG C 27.25 0.5 1 870 88 88 PRO HG2 H 1.803 0.01 1 871 88 88 PRO HG3 H 1.483 0.03 1 872 88 88 PRO CD C 49.77 0.02 1 873 88 88 PRO HD2 H 3.283 0.03 1 874 88 88 PRO HD3 H 3.283 0.03 1 875 89 89 ALA H H 8.033 0.01 1 876 89 89 ALA N N 124.77 0.02 1 877 89 89 ALA CA C 52.25 0.03 1 878 89 89 ALA HA H 4.023 0.03 1 879 89 89 ALA C C 175.59 0.5 1 880 89 89 ALA CB C 19.36 0.1 1 881 89 89 ALA HB H 1.173 0.03 1 882 90 90 ALA H H 7.643 0.03 1 883 90 90 ALA N N 127.12 0.02 1 884 90 90 ALA CA C 52.96 0.03 1 885 90 90 ALA HA H 3.893 0.01 1 886 90 90 ALA C C 181.8 0.5 1 887 90 90 ALA CB C 20.14 0.01 1 888 90 90 ALA HB H 1.083 0.03 1 stop_ save_