data_4122 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the Human Hck SH3 Domain and Identification of its Ligand Binding Site ; _BMRB_accession_number 4122 _BMRB_flat_file_name bmr4122.str _Entry_type original _Submission_date 1998-03-09 _Accession_date 1998-03-09 _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 Horita David A. . 2 Baldisseri Donna M. . 3 Zhang Weixing . . 4 Altieri Amanda S. . 5 Smithgall Thomas E. . 6 Gmeiner William H. . 7 Byrd Andrew R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 404 "13C chemical shifts" 307 "15N chemical shifts" 73 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 1999-02-02 original author . stop_ _Original_release_date 1999-02-02 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Horita, D.A., Baldisseri, D.M., Zhang, W., Altieri, A.S. Smithgall, T.E., Gmeiner, W.H., and Byrd, R.A., "Solution Structure of the Human Hck SH3 Domain and Identification of its Ligand Binding Site," J. Mol. Biol. 278, 253-265 (1998). ; _Citation_title ; Solution Structure of the Human Hck SH3 Domain and Identification of its Ligand Binding Site ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 98239731 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Horita David A. . 2 Baldisseri Donna M. . 3 Zhang Weixing . . 4 Altieri Amanda S. . 5 Smithgall Thomas E. . 6 Gmeiner William H. . 7 Byrd Andrew R. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 278 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 253 _Page_last 265 _Year 1998 _Details . loop_ _Keyword Hck SH3 stop_ save_ ################################## # Molecular system description # ################################## save_system_Hck_SH3 _Saveframe_category molecular_system _Mol_system_name 'Hematopoietic cell kinase' _Abbreviation_common Hck _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Hck_SH $Hck_SH3 stop_ _System_molecular_weight 8229 _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Hck_SH3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Hematopoietic cell kinase' _Abbreviation_common Hck _Molecular_mass 8229 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 72 _Mol_residue_sequence ; GIREAGSEDIIVVALYDYEA IHHEDLSFQKGDQMVVLEES GEWWKARSLATRKEGYIPSN YVARVDSLETEE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 72 GLY 2 73 ILE 3 74 ARG 4 75 GLU 5 76 ALA 6 77 GLY 7 78 SER 8 79 GLU 9 80 ASP 10 81 ILE 11 82 ILE 12 83 VAL 13 84 VAL 14 85 ALA 15 86 LEU 16 87 TYR 17 88 ASP 18 89 TYR 19 90 GLU 20 91 ALA 21 92 ILE 22 93 HIS 23 94 HIS 24 95 GLU 25 96 ASP 26 97 LEU 27 98 SER 28 99 PHE 29 100 GLN 30 101 LYS 31 102 GLY 32 103 ASP 33 104 GLN 34 105 MET 35 106 VAL 36 107 VAL 37 108 LEU 38 109 GLU 39 110 GLU 40 111 SER 41 112 GLY 42 113 GLU 43 114 TRP 44 115 TRP 45 116 LYS 46 117 ALA 47 118 ARG 48 119 SER 49 120 LEU 50 121 ALA 51 122 THR 52 123 ARG 53 124 LYS 54 125 GLU 55 126 GLY 56 127 TYR 57 128 ILE 58 129 PRO 59 130 SER 60 131 ASN 61 132 TYR 62 133 VAL 63 134 ALA 64 135 ARG 65 136 VAL 66 137 ASP 67 138 SER 68 139 LEU 69 140 GLU 70 141 THR 71 142 GLU 72 143 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 17740 Hck32L 100.00 193 100.00 100.00 4.33e-42 BMRB 17819 Hck32L 100.00 193 100.00 100.00 4.33e-42 PDB 1AD5 "Src Family Kinase Hck-Amp-Pnp Complex" 90.28 438 100.00 100.00 1.18e-35 PDB 1BU1 "Src Family Kinase Hck Sh3 Domain" 79.17 57 100.00 100.00 6.24e-33 PDB 1QCF "Crystal Structure Of Hck In Complex With A Src Family- Selective Tyrosine Kinase Inhibitor" 87.50 454 100.00 100.00 3.35e-34 PDB 2C0I "Src Family Kinase Hck With Bound Inhibitor A-420983" 87.50 454 100.00 100.00 3.35e-34 PDB 2C0O "Src Family Kinase Hck With Bound Inhibitor A-770041" 87.50 454 100.00 100.00 3.35e-34 PDB 2C0T "Src Family Kinase Hck With Bound Inhibitor A-641359" 87.50 454 100.00 100.00 3.35e-34 PDB 2HCK "Src Family Kinase Hck-Quercetin Complex" 90.28 438 100.00 100.00 1.18e-35 PDB 2OI3 "Nmr Structure Analysis Of The Hematopoetic Cell Kinase Sh3 Domain Complexed With An Artificial High Affinity Ligand (Pd1)" 97.22 86 100.00 100.00 2.10e-42 PDB 2OJ2 "Nmr Structure Analysis Of The Hematopoetic Cell Kinase Sh3 Domain Complexed With An Artificial High Affinity Ligand (Pd1)" 97.22 86 100.00 100.00 2.10e-42 PDB 3NHN "Crystal Structure Of The Src-Family Kinase Hck Sh3-Sh2-Linker Regulatory Region" 100.00 193 100.00 100.00 4.33e-42 PDB 3VRY "Crystal Structure Of Hck Complexed With A Pyrrolo-pyrimidine Inhibitor 4-amino-5-(4-phenoxyphenyl)-7h-pyrrolo[2,3-d]pyrimidin-7" 87.50 454 100.00 100.00 3.35e-34 PDB 3VRZ "Crystal Structure Of Hck Complexed With A Pyrrolo-pyrimidine Inhibitor 1-[4-(4-amino-7-cyclopentyl-7h-pyrrolo[2,3-d]pyrimidin-5" 87.50 454 100.00 100.00 3.35e-34 PDB 3VS0 "Crystal Structure Of Hck Complexed With A Pyrrolo-pyrimidine Inhibitor N-[4-(4-amino-7-cyclopentyl-7h-pyrrolo[2,3-d]pyrimidin-5" 87.50 454 100.00 100.00 3.35e-34 PDB 3VS1 "Crystal Structure Of Hck Complexed With A Pyrrolo-pyrimidine Inhibitor 1-[4-(4-amino-7-cyclopentyl-7h-pyrrolo[2,3-d]pyrimidin-5" 87.50 454 100.00 100.00 3.35e-34 PDB 3VS2 "Crystal Structure Of Hck Complexed With A Pyrrolo-pyrimidine Inhibitor 7-[cis-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenox" 87.50 454 100.00 100.00 3.35e-34 PDB 3VS3 "Crystal Structure Of Hck Complexed With A Pyrrolo-pyrimidine Inhibitor 7-[trans-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phen" 87.50 454 100.00 100.00 3.35e-34 PDB 3VS4 "Crystal Structure Of Hck Complexed With A Pyrrolo-pyrimidine Inhibitor 5-(4-phenoxyphenyl)-7-(tetrahydro-2h-pyran-4-yl)-7h-pyrr" 87.50 454 100.00 100.00 3.35e-34 PDB 3VS5 "Crystal Structure Of Hck Complexed With A Pyrrolo-pyrimidine Inhibitor 7-(1-methylpiperidin-4-yl)-5-(4-phenoxyphenyl)-7h-pyrrol" 87.50 454 100.00 100.00 3.35e-34 PDB 3VS6 "Crystal Structure Of Hck Complexed With A Pyrazolo-pyrimidine Inhibitor Tert-butyl {4-[4-amino-1-(propan-2-yl)-1h-pyrazolo[3,4-" 87.50 454 100.00 100.00 3.35e-34 PDB 3VS7 "Crystal Structure Of Hck Complexed With A Pyrazolo-pyrimidine Inhibitor 1-cyclopentyl-3-(1h-pyrrolo[2,3-b]pyridin-5-yl)-1h- Pyr" 87.50 454 100.00 100.00 3.35e-34 PDB 4HCK "Human Hck Sh3 Domain, Nmr, 25 Structures" 100.00 72 100.00 100.00 1.89e-43 PDB 4LUD "Crystal Structure Of Hck In Complex With The Fluorescent Compound Skf86002" 87.50 454 100.00 100.00 3.35e-34 PDB 4LUE "Crystal Structure Of Hck In Complex With 7-[trans-4-(4- Methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7h-pyrrolo[2,3- D]" 87.50 454 100.00 100.00 3.35e-34 PDB 4U5W "Crystal Structure Of Hiv-1 Nef-sf2 Core Domain In Complex With The Src Family Kinase Hck Sh3-sh2 Tandem Regulatory Domains" 100.00 180 100.00 100.00 1.69e-42 PDB 5HCK "Human Hck Sh3 Domain, Nmr, Minimized Average Structure" 100.00 72 100.00 100.00 1.89e-43 DBJ BAB15482 "unnamed protein product [Homo sapiens]" 100.00 505 100.00 100.00 1.16e-40 DBJ BAF82585 "unnamed protein product [Homo sapiens]" 100.00 504 97.22 98.61 7.72e-38 DBJ BAF83617 "unnamed protein product [Homo sapiens]" 100.00 506 100.00 100.00 1.23e-40 DBJ BAG60878 "unnamed protein product [Homo sapiens]" 100.00 505 100.00 100.00 1.31e-40 EMBL CAC44031 "hck protein [Macaca fascicularis]" 100.00 504 97.22 97.22 3.49e-37 GB AAA52643 "protein-tyrosine kinase [Homo sapiens]" 100.00 505 100.00 100.00 1.31e-40 GB AAA52644 "protein-tyrosine kinase [Homo sapiens]" 100.00 505 100.00 100.00 1.31e-40 GB AAH14435 "Hemopoietic cell kinase [Homo sapiens]" 100.00 526 100.00 100.00 1.48e-40 GB AAH94847 "Hemopoietic cell kinase [Homo sapiens]" 100.00 526 100.00 100.00 1.48e-40 GB AAI08931 "Hemopoietic cell kinase [Homo sapiens]" 100.00 526 100.00 100.00 1.48e-40 REF NP_001165600 "tyrosine-protein kinase HCK isoform b [Homo sapiens]" 100.00 505 100.00 100.00 1.31e-40 REF NP_001165601 "tyrosine-protein kinase HCK isoform c [Homo sapiens]" 100.00 525 98.61 98.61 2.57e-38 REF NP_001165602 "tyrosine-protein kinase HCK isoform d [Homo sapiens]" 100.00 504 98.61 98.61 2.38e-38 REF NP_001165603 "tyrosine-protein kinase HCK isoform e [Homo sapiens]" 100.00 506 100.00 100.00 1.23e-40 REF NP_001165604 "tyrosine-protein kinase HCK isoform b [Homo sapiens]" 100.00 505 100.00 100.00 1.31e-40 SP P08631 "RecName: Full=Tyrosine-protein kinase HCK; AltName: Full=Hematopoietic cell kinase; AltName: Full=Hemopoietic cell kinase; AltN" 100.00 526 100.00 100.00 1.48e-40 SP Q95M30 "RecName: Full=Tyrosine-protein kinase HCK; AltName: Full=Hematopoietic cell kinase; AltName: Full=Hemopoietic cell kinase; AltN" 100.00 504 97.22 97.22 3.49e-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 $Hck_SH3 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 _Details $Hck_SH3 'recombinant technology' 'E. coli' Escherichia coli BL21(DE)3/pLysS plasmid pET14b 'natural source' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Hck_SH3 1.0 mM '[U-13C; U-15N]' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer unknown _Model unknown _Field_strength 0 _Details 'spectrometer information not available' save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.2 . n/a pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _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 TSP C 13 'methyl protons' ppm . . indirect . . . 0.25144955 H2O H 1 protons ppm 4.77 internal direct . . . . . N 15 . ppm . . indirect . . . 0.101329242 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_chemical_shifts_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_conditions_one _Chem_shift_reference_set_label $chemical_shift_reference_one _Mol_system_component_name Hck_SH _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 ILE C C 175.70 0.05 1 2 . 2 ILE CA C 61.43 0.05 1 3 . 2 ILE CB C 38.61 0.05 1 4 . 2 ILE CD1 C 12.78 0.05 1 5 . 2 ILE CG1 C 27.03 0.01 1 6 . 2 ILE CG2 C 17.28 0.05 1 7 . 2 ILE H H 8.08 0.01 1 8 . 2 ILE HA H 4.15 0.01 1 9 . 2 ILE HB H 1.83 0.01 1 10 . 2 ILE HD1 H 0.84 0.01 1 11 . 2 ILE HG12 H 1.17 0.01 2 12 . 2 ILE HG13 H 1.45 0.01 2 13 . 2 ILE HG2 H 0.92 0.01 1 14 . 2 ILE N N 118.90 0.05 1 15 . 3 ARG C C 176.01 0.05 1 16 . 3 ARG CA C 55.89 0.05 1 17 . 3 ARG CB C 30.46 0.05 1 18 . 3 ARG CD C 42.87 0.05 1 19 . 3 ARG CG C 25.99 0.05 1 20 . 3 ARG HA H 4.30 0.01 1 21 . 3 ARG HB2 H 1.74 0.01 1 22 . 3 ARG HB3 H 1.74 0.01 1 23 . 3 ARG HD2 H 3.16 0.01 1 24 . 3 ARG HD3 H 3.16 0.01 1 25 . 3 ARG HG2 H 1.61 0.01 1 26 . 3 ARG HG3 H 1.61 0.01 1 27 . 3 ARG N N 123.18 0.05 1 28 . 4 GLU C C 175.80 0.05 1 29 . 4 GLU CA C 56.08 0.05 1 30 . 4 GLU CB C 29.98 0.05 1 31 . 4 GLU CG C 35.98 0.05 1 32 . 4 GLU H H 8.49 0.01 1 33 . 4 GLU HA H 4.25 0.01 1 34 . 4 GLU HB2 H 1.91 0.01 2 35 . 4 GLU HB3 H 2.03 0.01 2 36 . 4 GLU HG2 H 2.25 0.01 1 37 . 4 GLU HG3 H 2.25 0.01 1 38 . 4 GLU N N 121.19 0.05 1 39 . 5 ALA C C 173.83 0.05 1 40 . 5 ALA CA C 52.68 0.05 1 41 . 5 ALA CB C 18.70 0.05 1 42 . 5 ALA H H 8.43 0.01 1 43 . 5 ALA HA H 4.27 0.01 1 44 . 5 ALA HB H 1.39 0.01 1 45 . 5 ALA N N 124.27 0.05 1 46 . 6 GLY C C 177.57 0.05 1 47 . 6 GLY CA C 44.89 0.05 1 48 . 6 GLY H H 8.54 0.01 1 49 . 6 GLY HA2 H 3.99 0.01 1 50 . 6 GLY HA3 H 3.99 0.01 1 51 . 6 GLY N N 108.82 0.05 1 52 . 7 SER C C 177.56 0.05 1 53 . 7 SER CA C 58.01 0.05 1 54 . 7 SER CB C 63.61 0.05 1 55 . 7 SER H H 8.08 0.01 1 56 . 7 SER HA H 4.46 0.01 1 57 . 7 SER HB2 H 3.85 0.01 1 58 . 7 SER HB3 H 3.85 0.01 1 59 . 7 SER N N 114.10 0.05 1 60 . 8 GLU C C 176.06 0.05 1 61 . 8 GLU CA C 56.07 0.05 1 62 . 8 GLU CB C 30.13 0.05 1 63 . 8 GLU CG C 35.97 0.05 1 64 . 8 GLU H H 8.51 0.01 1 65 . 8 GLU HA H 4.32 0.01 1 66 . 8 GLU HB2 H 1.89 0.01 2 67 . 8 GLU HB3 H 2.07 0.01 2 68 . 8 GLU HG2 H 2.25 0.01 1 69 . 8 GLU HG3 H 2.25 0.01 1 70 . 8 GLU N N 121.05 0.05 1 71 . 9 ASP C C 176.29 0.05 1 72 . 9 ASP CA C 54.40 0.05 1 73 . 9 ASP CB C 41.58 0.05 1 74 . 9 ASP H H 8.18 0.01 1 75 . 9 ASP HA H 4.50 0.01 1 76 . 9 ASP HB2 H 2.47 0.01 1 77 . 9 ASP HB3 H 2.47 0.01 1 78 . 9 ASP N N 119.74 0.05 1 79 . 10 ILE C C 177.92 0.05 1 80 . 10 ILE CA C 60.79 0.05 1 81 . 10 ILE CB C 37.97 0.05 1 82 . 10 ILE CD1 C 12.18 0.05 1 83 . 10 ILE CG1 C 26.68 0.01 1 84 . 10 ILE CG2 C 16.94 0.05 1 85 . 10 ILE H H 8.81 0.01 1 86 . 10 ILE HA H 4.00 0.01 1 87 . 10 ILE HB H 1.81 0.01 1 88 . 10 ILE HD1 H 0.70 0.01 1 89 . 10 ILE HG12 H 1.05 0.01 2 90 . 10 ILE HG13 H 1.51 0.01 2 91 . 10 ILE HG2 H 0.71 0.01 1 92 . 10 ILE N N 122.41 0.05 1 93 . 11 ILE C C 175.42 0.05 1 94 . 11 ILE CA C 58.88 0.05 1 95 . 11 ILE CB C 38.02 0.05 1 96 . 11 ILE CD1 C 11.80 0.05 1 97 . 11 ILE CG1 C 27.54 0.01 1 98 . 11 ILE CG2 C 17.39 0.05 1 99 . 11 ILE H H 8.20 0.01 1 100 . 11 ILE HA H 5.01 0.01 1 101 . 11 ILE HB H 1.80 0.01 1 102 . 11 ILE HD1 H 0.78 0.01 1 103 . 11 ILE HG12 H 1.18 0.01 2 104 . 11 ILE HG13 H 1.47 0.01 2 105 . 11 ILE HG2 H 0.84 0.01 1 106 . 11 ILE N N 126.18 0.05 1 107 . 12 VAL C C 178.61 0.05 1 108 . 12 VAL CA C 57.46 0.05 1 109 . 12 VAL CB C 35.50 0.05 1 110 . 12 VAL CG1 C 21.38 0.05 1 111 . 12 VAL CG2 C 18.38 0.05 1 112 . 12 VAL H H 9.15 0.01 1 113 . 12 VAL HA H 5.24 0.01 1 114 . 12 VAL HB H 1.87 0.01 1 115 . 12 VAL HG1 H 0.82 0.01 1 116 . 12 VAL HG2 H 0.59 0.01 1 117 . 12 VAL N N 117.07 0.05 1 118 . 13 VAL C C 177.64 0.05 1 119 . 13 VAL CA C 57.75 0.05 1 120 . 13 VAL CB C 34.90 0.05 1 121 . 13 VAL CG1 C 19.07 0.05 1 122 . 13 VAL CG2 C 21.49 0.05 1 123 . 13 VAL H H 9.13 0.01 1 124 . 13 VAL HA H 5.08 0.01 1 125 . 13 VAL HB H 1.73 0.01 1 126 . 13 VAL HG1 H 0.82 0.01 1 127 . 13 VAL HG2 H 0.87 0.01 1 128 . 13 VAL N N 117.04 0.05 1 129 . 14 ALA C C 172.89 0.05 1 130 . 14 ALA CA C 52.14 0.05 1 131 . 14 ALA CB C 21.53 0.05 1 132 . 14 ALA H H 8.44 0.01 1 133 . 14 ALA HA H 4.39 0.01 1 134 . 14 ALA HB H 1.64 0.01 1 135 . 14 ALA N N 125.13 0.05 1 136 . 15 LEU C C 177.15 0.05 1 137 . 15 LEU CA C 55.26 0.05 1 138 . 15 LEU CB C 42.37 0.05 1 139 . 15 LEU CD1 C 21.40 0.05 2 140 . 15 LEU CD2 C 25.99 0.05 2 141 . 15 LEU CG C 26.65 0.05 1 142 . 15 LEU H H 9.48 0.01 1 143 . 15 LEU HA H 3.94 0.01 1 144 . 15 LEU HB2 H 0.63 0.01 1 145 . 15 LEU HB3 H 0.94 0.01 1 146 . 15 LEU HD1 H 0.61 0.01 1 147 . 15 LEU HD2 H 0.61 0.01 1 148 . 15 LEU HG H 1.32 0.01 1 149 . 15 LEU N N 124.96 0.05 1 150 . 16 TYR C C 178.42 0.05 1 151 . 16 TYR CA C 53.66 0.05 1 152 . 16 TYR CB C 42.62 0.05 1 153 . 16 TYR CD1 C 133.80 0.05 1 154 . 16 TYR CD2 C 133.80 0.05 1 155 . 16 TYR CE1 C 117.07 0.05 1 156 . 16 TYR CE2 C 117.07 0.05 1 157 . 16 TYR H H 7.16 0.01 1 158 . 16 TYR HA H 4.80 0.01 1 159 . 16 TYR HB2 H 3.27 0.01 1 160 . 16 TYR HB3 H 2.36 0.01 1 161 . 16 TYR HD1 H 6.66 0.01 1 162 . 16 TYR HD2 H 6.66 0.01 1 163 . 16 TYR HE1 H 6.59 0.01 1 164 . 16 TYR HE2 H 6.59 0.01 1 165 . 16 TYR N N 111.17 0.05 1 166 . 17 ASP C C 176.33 0.05 1 167 . 17 ASP CA C 54.25 0.05 1 168 . 17 ASP CB C 41.79 0.05 1 169 . 17 ASP H H 8.35 0.01 1 170 . 17 ASP HA H 4.71 0.01 1 171 . 17 ASP HB2 H 2.83 0.01 1 172 . 17 ASP HB3 H 2.67 0.01 1 173 . 17 ASP N N 116.37 0.05 1 174 . 18 TYR CA C 57.82 0.05 1 175 . 18 TYR CB C 41.65 0.05 1 176 . 18 TYR CD1 C 133.77 0.05 1 177 . 18 TYR CD2 C 133.77 0.05 1 178 . 18 TYR CE1 C 117.73 0.05 1 179 . 18 TYR CE2 C 117.73 0.05 1 180 . 18 TYR H H 8.58 0.01 1 181 . 18 TYR HA H 4.60 0.01 1 182 . 18 TYR HB2 H 2.31 0.01 1 183 . 18 TYR HB3 H 0.75 0.01 1 184 . 18 TYR HD1 H 7.02 0.01 1 185 . 18 TYR HD2 H 7.02 0.01 1 186 . 18 TYR HE1 H 6.83 0.01 1 187 . 18 TYR HE2 H 6.83 0.01 1 188 . 18 TYR N N 119.25 0.05 1 189 . 19 GLU CA C 53.38 0.05 1 190 . 19 GLU CB C 29.78 0.05 1 191 . 19 GLU CG C 35.29 0.05 1 192 . 19 GLU H H 7.30 0.01 1 193 . 19 GLU HA H 4.12 0.01 1 194 . 19 GLU HB2 H 1.52 0.01 1 195 . 19 GLU HB3 H 1.52 0.01 1 196 . 19 GLU HG2 H 1.89 0.01 1 197 . 19 GLU HG3 H 1.89 0.01 1 198 . 19 GLU N N 127.26 0.05 1 199 . 20 ALA CA C 53.21 0.05 1 200 . 20 ALA CB C 19.89 0.05 1 201 . 20 ALA H H 7.97 0.01 1 202 . 20 ALA HA H 3.78 0.01 1 203 . 20 ALA HB H 1.27 0.01 1 204 . 20 ALA N N 124.32 0.05 1 205 . 21 ILE CA C 61.90 0.05 1 206 . 21 ILE CB C 38.30 0.05 1 207 . 21 ILE CD1 C 13.41 0.05 1 208 . 21 ILE CG1 C 26.80 0.01 1 209 . 21 ILE CG2 C 17.13 0.05 1 210 . 21 ILE HA H 3.64 0.01 1 211 . 21 ILE HB H 1.95 0.01 1 212 . 21 ILE HD1 H 0.92 0.01 1 213 . 21 ILE HG12 H 1.24 0.01 2 214 . 21 ILE HG13 H 1.44 0.01 2 215 . 21 ILE HG2 H 0.97 0.01 1 216 . 22 HIS CA C 57.60 0.05 1 217 . 22 HIS CB C 28.74 0.05 1 218 . 22 HIS CD2 C 127.65 0.05 1 219 . 22 HIS HA H 4.03 0.01 1 220 . 22 HIS HB2 H 3.29 0.01 2 221 . 22 HIS HB3 H 3.47 0.01 2 222 . 22 HIS HD2 H 7.30 0.01 1 223 . 23 HIS CA C 59.04 0.05 1 224 . 23 HIS CB C 29.76 0.05 1 225 . 23 HIS CD2 C 126.84 0.05 1 226 . 23 HIS HA H 4.36 0.01 1 227 . 23 HIS HB2 H 3.11 0.01 2 228 . 23 HIS HB3 H 3.19 0.01 2 229 . 23 HIS HD2 H 7.06 0.01 1 230 . 24 GLU C C 175.73 0.05 1 231 . 24 GLU CA C 56.46 0.05 1 232 . 24 GLU CB C 29.03 0.05 1 233 . 24 GLU CG C 36.57 0.05 1 234 . 24 GLU H H 9.01 0.01 1 235 . 24 GLU HA H 4.46 0.01 1 236 . 24 GLU HB2 H 2.12 0.01 2 237 . 24 GLU HB3 H 2.37 0.01 2 238 . 24 GLU HG2 H 2.10 0.01 2 239 . 24 GLU HG3 H 2.27 0.01 2 240 . 24 GLU N N 115.14 0.05 1 241 . 25 ASP C C 176.05 0.05 1 242 . 25 ASP CA C 54.24 0.05 1 243 . 25 ASP CB C 42.44 0.05 1 244 . 25 ASP H H 7.77 0.01 1 245 . 25 ASP HA H 5.42 0.01 1 246 . 25 ASP HB2 H 3.12 0.01 1 247 . 25 ASP HB3 H 3.12 0.01 1 248 . 25 ASP N N 120.70 0.05 1 249 . 26 LEU C C 176.80 0.05 1 250 . 26 LEU CA C 53.64 0.05 1 251 . 26 LEU CB C 44.26 0.05 1 252 . 26 LEU CD1 C 24.65 0.05 2 253 . 26 LEU CD2 C 24.83 0.05 2 254 . 26 LEU CG C 26.23 0.05 1 255 . 26 LEU H H 9.02 0.01 1 256 . 26 LEU HA H 4.59 0.01 1 257 . 26 LEU HB2 H 1.80 0.01 1 258 . 26 LEU HB3 H 1.04 0.01 1 259 . 26 LEU HD1 H 0.77 0.01 2 260 . 26 LEU HD2 H 0.72 0.01 2 261 . 26 LEU HG H 1.59 0.01 1 262 . 26 LEU N N 122.72 0.05 1 263 . 27 SER C C 177.85 0.05 1 264 . 27 SER CA C 58.02 0.05 1 265 . 27 SER CB C 64.30 0.05 1 266 . 27 SER H H 7.76 0.01 1 267 . 27 SER HA H 4.78 0.01 1 268 . 27 SER HB2 H 4.01 0.01 1 269 . 27 SER HB3 H 3.77 0.01 1 270 . 27 SER N N 115.11 0.05 1 271 . 28 PHE C C 178.43 0.05 1 272 . 28 PHE CA C 56.20 0.05 1 273 . 28 PHE CB C 40.27 0.05 1 274 . 28 PHE CD1 C 134.00 0.05 1 275 . 28 PHE CD2 C 134.00 0.05 1 276 . 28 PHE CE1 C 131.42 0.05 1 277 . 28 PHE CE2 C 131.42 0.05 1 278 . 28 PHE CZ C 128.40 0.05 1 279 . 28 PHE H H 8.79 0.01 1 280 . 28 PHE HA H 4.91 0.01 1 281 . 28 PHE HB2 H 3.39 0.01 2 282 . 28 PHE HB3 H 3.30 0.01 2 283 . 28 PHE HD1 H 7.05 0.01 1 284 . 28 PHE HD2 H 7.05 0.01 1 285 . 28 PHE HE1 H 7.46 0.01 1 286 . 28 PHE HE2 H 7.46 0.01 1 287 . 28 PHE HZ H 6.82 0.01 1 288 . 28 PHE N N 115.73 0.05 1 289 . 29 GLN C C 176.93 0.05 1 290 . 29 GLN CA C 53.38 0.05 1 291 . 29 GLN CB C 32.48 0.05 1 292 . 29 GLN CG C 34.77 0.05 1 293 . 29 GLN H H 9.08 0.01 1 294 . 29 GLN HA H 5.05 0.01 1 295 . 29 GLN HB2 H 1.98 0.01 2 296 . 29 GLN HB3 H 2.10 0.01 2 297 . 29 GLN HE21 H 7.68 0.01 1 298 . 29 GLN HE22 H 6.77 0.01 1 299 . 29 GLN HG2 H 2.35 0.01 1 300 . 29 GLN HG3 H 2.35 0.01 1 301 . 29 GLN N N 118.84 0.05 1 302 . 29 GLN NE2 N 111.15 0.05 1 303 . 30 LYS C C 174.98 0.05 1 304 . 30 LYS CA C 58.48 0.05 1 305 . 30 LYS CB C 32.39 0.05 1 306 . 30 LYS CD C 29.30 0.05 1 307 . 30 LYS CE C 41.54 0.05 1 308 . 30 LYS CG C 24.27 0.05 1 309 . 30 LYS H H 9.27 0.01 1 310 . 30 LYS HA H 3.39 0.01 1 311 . 30 LYS HB2 H 1.65 0.01 1 312 . 30 LYS HB3 H 1.48 0.01 1 313 . 30 LYS HD2 H 1.64 0.01 1 314 . 30 LYS HD3 H 1.64 0.01 1 315 . 30 LYS HE2 H 2.95 0.01 1 316 . 30 LYS HE3 H 2.95 0.01 1 317 . 30 LYS HG2 H 1.13 0.01 1 318 . 30 LYS HG3 H 1.13 0.01 1 319 . 30 LYS N N 120.95 0.05 1 320 . 31 GLY C C 177.58 0.05 1 321 . 31 GLY CA C 44.63 0.05 1 322 . 31 GLY H H 8.90 0.01 1 323 . 31 GLY HA2 H 3.43 0.01 2 324 . 31 GLY HA3 H 4.50 0.01 2 325 . 31 GLY N N 113.98 0.05 1 326 . 32 ASP C C 176.30 0.05 1 327 . 32 ASP CA C 55.48 0.05 1 328 . 32 ASP CB C 41.10 0.05 1 329 . 32 ASP H H 8.61 0.01 1 330 . 32 ASP HA H 4.56 0.01 1 331 . 32 ASP HB2 H 2.65 0.01 1 332 . 32 ASP HB3 H 2.99 0.01 1 333 . 32 ASP N N 121.59 0.05 1 334 . 33 GLN C C 175.30 0.05 1 335 . 33 GLN CA C 54.27 0.05 1 336 . 33 GLN CB C 30.98 0.05 1 337 . 33 GLN CG C 34.28 0.05 1 338 . 33 GLN H H 8.45 0.01 1 339 . 33 GLN HA H 5.46 0.01 1 340 . 33 GLN HB2 H 1.96 0.01 1 341 . 33 GLN HB3 H 1.96 0.01 1 342 . 33 GLN HE21 H 7.22 0.01 1 343 . 33 GLN HE22 H 6.69 0.01 1 344 . 33 GLN HG2 H 2.07 0.01 2 345 . 33 GLN HG3 H 2.58 0.01 2 346 . 33 GLN N N 116.98 0.05 1 347 . 33 GLN NE2 N 108.15 0.05 1 348 . 34 MET C C 178.78 0.05 1 349 . 34 MET CA C 54.05 0.05 1 350 . 34 MET CB C 38.79 0.05 1 351 . 34 MET CE C 17.10 0.05 1 352 . 34 MET CG C 32.77 0.05 1 353 . 34 MET H H 9.13 0.01 1 354 . 34 MET HA H 5.11 0.01 1 355 . 34 MET HB2 H 1.73 0.01 1 356 . 34 MET HB3 H 1.42 0.01 1 357 . 34 MET HE H 0.99 0.01 1 358 . 34 MET HG2 H 2.05 0.01 2 359 . 34 MET HG3 H 2.32 0.01 2 360 . 34 MET N N 119.91 0.05 1 361 . 35 VAL C C 176.09 0.05 1 362 . 35 VAL CA C 59.62 0.05 1 363 . 35 VAL CB C 33.93 0.05 1 364 . 35 VAL CG1 C 21.05 0.05 1 365 . 35 VAL CG2 C 22.65 0.05 1 366 . 35 VAL H H 8.89 0.01 1 367 . 35 VAL HA H 4.92 0.01 1 368 . 35 VAL HB H 1.83 0.01 1 369 . 35 VAL HG1 H 0.87 0.01 1 370 . 35 VAL HG2 H 0.90 0.01 1 371 . 35 VAL N N 118.45 0.05 1 372 . 36 VAL C C 177.04 0.05 1 373 . 36 VAL CA C 63.68 0.05 1 374 . 36 VAL CB C 31.96 0.05 1 375 . 36 VAL CG1 C 21.45 0.05 1 376 . 36 VAL CG2 C 24.01 0.05 1 377 . 36 VAL H H 8.82 0.01 1 378 . 36 VAL HA H 3.86 0.01 1 379 . 36 VAL HB H 1.84 0.01 1 380 . 36 VAL HG1 H 0.54 0.01 1 381 . 36 VAL HG2 H 0.91 0.01 1 382 . 36 VAL N N 125.52 0.05 1 383 . 37 LEU C C 174.71 0.05 1 384 . 37 LEU CA C 55.12 0.05 1 385 . 37 LEU CB C 42.41 0.05 1 386 . 37 LEU CD1 C 21.96 0.05 2 387 . 37 LEU CD2 C 25.15 0.05 2 388 . 37 LEU CG C 27.04 0.05 1 389 . 37 LEU H H 9.19 0.01 1 390 . 37 LEU HA H 4.37 0.01 1 391 . 37 LEU HB2 H 1.24 0.01 2 392 . 37 LEU HB3 H 1.55 0.01 2 393 . 37 LEU HD1 H 0.69 0.01 2 394 . 37 LEU HD2 H 0.68 0.01 2 395 . 37 LEU HG H 1.53 0.01 1 396 . 37 LEU N N 126.73 0.05 1 397 . 38 GLU C C 177.82 0.05 1 398 . 38 GLU CA C 56.21 0.05 1 399 . 38 GLU CB C 33.40 0.05 1 400 . 38 GLU CG C 36.15 0.05 1 401 . 38 GLU H H 7.62 0.01 1 402 . 38 GLU HA H 4.31 0.01 1 403 . 38 GLU HB2 H 2.02 0.01 1 404 . 38 GLU HB3 H 1.94 0.01 1 405 . 38 GLU HG2 H 2.17 0.01 1 406 . 38 GLU HG3 H 2.17 0.01 1 407 . 38 GLU N N 115.90 0.05 1 408 . 39 GLU C C 176.68 0.05 1 409 . 39 GLU CA C 54.05 0.05 1 410 . 39 GLU CB C 29.26 0.05 1 411 . 39 GLU CG C 34.89 0.05 1 412 . 39 GLU H H 8.64 0.01 1 413 . 39 GLU HA H 3.59 0.01 1 414 . 39 GLU HB2 H 1.27 0.01 2 415 . 39 GLU HB3 H 1.42 0.01 2 416 . 39 GLU HG2 H 0.85 0.01 2 417 . 39 GLU HG3 H 1.18 0.01 2 418 . 39 GLU N N 124.53 0.05 1 419 . 40 SER C C 177.40 0.05 1 420 . 40 SER CA C 56.65 0.05 1 421 . 40 SER CB C 63.23 0.05 1 422 . 40 SER H H 7.84 0.01 1 423 . 40 SER HA H 4.68 0.01 1 424 . 40 SER HB2 H 3.97 0.01 1 425 . 40 SER HB3 H 3.97 0.01 1 426 . 40 SER N N 116.50 0.05 1 427 . 41 GLY CA C 45.89 0.05 1 428 . 41 GLY H H 8.48 0.01 1 429 . 41 GLY HA2 H 3.90 0.01 2 430 . 41 GLY HA3 H 4.25 0.01 2 431 . 41 GLY N N 110.61 0.05 1 432 . 42 GLU C C 176.03 0.05 1 433 . 42 GLU CA C 57.69 0.05 1 434 . 42 GLU CB C 30.97 0.05 1 435 . 42 GLU CG C 36.40 0.05 1 436 . 42 GLU H H 8.88 0.01 1 437 . 42 GLU HA H 4.10 0.01 1 438 . 42 GLU HB2 H 1.87 0.01 2 439 . 42 GLU HB3 H 2.02 0.01 2 440 . 42 GLU HG2 H 2.18 0.01 1 441 . 42 GLU HG3 H 2.18 0.01 1 442 . 42 GLU N N 121.35 0.05 1 443 . 43 TRP C C 176.66 0.05 1 444 . 43 TRP CA C 55.52 0.05 1 445 . 43 TRP CB C 29.97 0.05 1 446 . 43 TRP CD1 C 120.57 0.05 1 447 . 43 TRP CE3 C 120.04 0.05 1 448 . 43 TRP CH2 C 124.70 0.05 1 449 . 43 TRP CZ2 C 114.77 0.05 1 450 . 43 TRP CZ3 C 121.85 0.05 1 451 . 43 TRP H H 7.95 0.01 1 452 . 43 TRP HA H 5.17 0.01 1 453 . 43 TRP HB2 H 3.02 0.01 1 454 . 43 TRP HB3 H 3.02 0.01 1 455 . 43 TRP HD1 H 7.17 0.01 1 456 . 43 TRP HE1 H 10.10 0.01 1 457 . 43 TRP HE3 H 7.19 0.01 1 458 . 43 TRP HH2 H 7.13 0.01 1 459 . 43 TRP HZ2 H 7.49 0.01 1 460 . 43 TRP HZ3 H 6.84 0.01 1 461 . 43 TRP N N 118.94 0.05 1 462 . 43 TRP NE1 N 127.96 0.05 1 463 . 44 TRP C C 176.30 0.05 1 464 . 44 TRP CA C 53.10 0.05 1 465 . 44 TRP CB C 31.12 0.05 1 466 . 44 TRP CD1 C 121.89 0.05 1 467 . 44 TRP CE3 C 119.34 0.05 1 468 . 44 TRP CH2 C 124.71 0.05 1 469 . 44 TRP CZ2 C 114.58 0.05 1 470 . 44 TRP CZ3 C 120.97 0.05 1 471 . 44 TRP H H 9.07 0.01 1 472 . 44 TRP HA H 5.48 0.01 1 473 . 44 TRP HB2 H 3.28 0.01 1 474 . 44 TRP HB3 H 2.91 0.01 1 475 . 44 TRP HD1 H 7.00 0.01 1 476 . 44 TRP HE1 H 9.82 0.01 1 477 . 44 TRP HE3 H 7.09 0.01 1 478 . 44 TRP HH2 H 7.14 0.01 1 479 . 44 TRP HZ2 H 7.47 0.01 1 480 . 44 TRP HZ3 H 6.75 0.01 1 481 . 44 TRP N N 123.44 0.05 1 482 . 44 TRP NE1 N 126.90 0.05 1 483 . 45 LYS C C 176.74 0.05 1 484 . 45 LYS CA C 55.94 0.05 1 485 . 45 LYS CB C 33.68 0.05 1 486 . 45 LYS CD C 28.60 0.05 1 487 . 45 LYS CE C 41.41 0.05 1 488 . 45 LYS CG C 26.76 0.05 1 489 . 45 LYS H H 8.78 0.01 1 490 . 45 LYS HA H 4.36 0.01 1 491 . 45 LYS HB2 H 1.63 0.01 1 492 . 45 LYS HB3 H 1.54 0.01 1 493 . 45 LYS HD2 H 1.39 0.01 1 494 . 45 LYS HD3 H 1.39 0.01 1 495 . 45 LYS HE2 H 2.62 0.01 2 496 . 45 LYS HE3 H 2.70 0.01 2 497 . 45 LYS HG2 H 0.72 0.01 2 498 . 45 LYS HG3 H 1.09 0.01 2 499 . 45 LYS N N 122.12 0.05 1 500 . 46 ALA C C 178.27 0.05 1 501 . 46 ALA CA C 50.53 0.05 1 502 . 46 ALA CB C 24.78 0.05 1 503 . 46 ALA H H 9.38 0.01 1 504 . 46 ALA HA H 5.38 0.01 1 505 . 46 ALA HB H 1.22 0.01 1 506 . 46 ALA N N 129.50 0.05 1 507 . 47 ARG C C 175.77 0.05 1 508 . 47 ARG CA C 53.10 0.05 1 509 . 47 ARG CB C 34.24 0.05 1 510 . 47 ARG CD C 43.06 0.05 1 511 . 47 ARG CG C 26.76 0.05 1 512 . 47 ARG HA H 5.19 0.01 1 513 . 47 ARG HB2 H 1.61 0.01 2 514 . 47 ARG HB3 H 1.83 0.01 2 515 . 47 ARG HD2 H 3.05 0.01 2 516 . 47 ARG HD3 H 3.20 0.01 2 517 . 47 ARG HG2 H 1.26 0.01 1 518 . 47 ARG HG3 H 1.26 0.01 1 519 . 47 ARG N N 116.36 0.05 1 520 . 48 SER C C 174.75 0.05 1 521 . 48 SER CA C 57.90 0.05 1 522 . 48 SER CB C 63.15 0.05 1 523 . 48 SER H H 8.95 0.01 1 524 . 48 SER HA H 4.50 0.01 1 525 . 48 SER HB2 H 4.14 0.01 1 526 . 48 SER HB3 H 4.14 0.01 1 527 . 48 SER N N 118.14 0.05 1 528 . 49 LEU C C 174.43 0.05 1 529 . 49 LEU CA C 56.98 0.05 1 530 . 49 LEU CB C 40.84 0.05 1 531 . 49 LEU CD1 C 24.99 0.05 2 532 . 49 LEU CD2 C 22.75 0.05 2 533 . 49 LEU CG C 27.89 0.05 1 534 . 49 LEU H H 8.61 0.01 1 535 . 49 LEU HA H 4.25 0.01 1 536 . 49 LEU HB2 H 1.57 0.01 1 537 . 49 LEU HB3 H 1.71 0.01 1 538 . 49 LEU HD1 H 0.86 0.01 1 539 . 49 LEU HD2 H 0.86 0.01 1 540 . 49 LEU HG H 1.56 0.01 1 541 . 49 LEU N N 129.06 0.05 1 542 . 50 ALA C C 172.38 0.05 1 543 . 50 ALA CA C 54.13 0.05 1 544 . 50 ALA CB C 19.42 0.05 1 545 . 50 ALA H H 8.34 0.01 1 546 . 50 ALA HA H 4.41 0.01 1 547 . 50 ALA HB H 1.52 0.01 1 548 . 50 ALA N N 119.56 0.05 1 549 . 51 THR C C 176.32 0.05 1 550 . 51 THR CA C 61.05 0.05 1 551 . 51 THR CB C 71.17 0.05 1 552 . 51 THR CG2 C 20.90 0.05 1 553 . 51 THR H H 7.90 0.01 1 554 . 51 THR HA H 4.47 0.01 1 555 . 51 THR HB H 4.45 0.01 1 556 . 51 THR HG2 H 1.25 0.01 1 557 . 51 THR N N 102.56 0.05 1 558 . 52 ARG C C 177.27 0.05 1 559 . 52 ARG CA C 58.08 0.05 1 560 . 52 ARG CB C 26.84 0.05 1 561 . 52 ARG CD C 42.78 0.05 1 562 . 52 ARG CG C 27.80 0.05 1 563 . 52 ARG HA H 3.99 0.01 1 564 . 52 ARG HB2 H 2.08 0.01 1 565 . 52 ARG HB3 H 2.23 0.01 1 566 . 52 ARG HD2 H 3.19 0.01 1 567 . 52 ARG HD3 H 3.19 0.01 1 568 . 52 ARG HG2 H 1.58 0.01 1 569 . 52 ARG HG3 H 1.58 0.01 1 570 . 52 ARG N N 113.37 0.05 1 571 . 53 LYS C C 177.22 0.05 1 572 . 53 LYS CA C 56.60 0.05 1 573 . 53 LYS CB C 33.50 0.05 1 574 . 53 LYS CD C 28.65 0.05 1 575 . 53 LYS CE C 41.92 0.05 1 576 . 53 LYS CG C 25.50 0.05 1 577 . 53 LYS H H 7.66 0.01 1 578 . 53 LYS HA H 4.34 0.01 1 579 . 53 LYS HB2 H 1.84 0.01 1 580 . 53 LYS HB3 H 1.68 0.01 1 581 . 53 LYS HD2 H 1.73 0.01 1 582 . 53 LYS HD3 H 1.73 0.01 1 583 . 53 LYS HE2 H 3.05 0.01 1 584 . 53 LYS HE3 H 3.05 0.01 1 585 . 53 LYS HG2 H 1.44 0.01 2 586 . 53 LYS HG3 H 1.51 0.01 2 587 . 53 LYS N N 118.70 0.05 1 588 . 54 GLU C C 175.39 0.05 1 589 . 54 GLU CA C 53.61 0.05 1 590 . 54 GLU CB C 33.50 0.05 1 591 . 54 GLU CG C 36.35 0.05 1 592 . 54 GLU H H 8.48 0.01 1 593 . 54 GLU HA H 5.63 0.01 1 594 . 54 GLU HB2 H 1.87 0.01 1 595 . 54 GLU HB3 H 1.78 0.01 1 596 . 54 GLU HG2 H 1.99 0.01 2 597 . 54 GLU HG3 H 2.30 0.01 2 598 . 54 GLU N N 117.62 0.05 1 599 . 55 GLY C C 180.93 0.05 1 600 . 55 GLY CA C 45.39 0.05 1 601 . 55 GLY H H 8.78 0.01 1 602 . 55 GLY HA2 H 4.08 0.01 1 603 . 55 GLY HA3 H 4.08 0.01 1 604 . 55 GLY N N 106.47 0.05 1 605 . 56 TYR C C 175.68 0.05 1 606 . 56 TYR CA C 58.97 0.05 1 607 . 56 TYR CB C 40.22 0.05 1 608 . 56 TYR CD1 C 133.04 0.05 1 609 . 56 TYR CD2 C 133.04 0.05 1 610 . 56 TYR CE1 C 117.97 0.05 1 611 . 56 TYR CE2 C 117.97 0.05 1 612 . 56 TYR H H 8.82 0.01 1 613 . 56 TYR HA H 5.60 0.01 1 614 . 56 TYR HB2 H 3.03 0.01 1 615 . 56 TYR HB3 H 3.18 0.01 1 616 . 56 TYR HD1 H 7.03 0.01 1 617 . 56 TYR HD2 H 7.03 0.01 1 618 . 56 TYR HE1 H 6.87 0.01 1 619 . 56 TYR HE2 H 6.87 0.01 1 620 . 56 TYR N N 118.21 0.05 1 621 . 57 ILE CA C 57.13 0.05 1 622 . 57 ILE CB C 40.49 0.05 1 623 . 57 ILE CD1 C 14.81 0.05 1 624 . 57 ILE CG1 C 24.96 0.01 1 625 . 57 ILE CG2 C 21.16 0.05 1 626 . 57 ILE H H 9.62 0.01 1 627 . 57 ILE HA H 5.20 0.01 1 628 . 57 ILE HB H 1.58 0.01 1 629 . 57 ILE HD1 H 0.55 0.01 1 630 . 57 ILE HG12 H 1.11 0.01 2 631 . 57 ILE HG13 H 1.42 0.01 2 632 . 57 ILE HG2 H 1.17 0.01 1 633 . 57 ILE N N 111.25 0.05 1 634 . 58 PRO C C 173.25 0.05 1 635 . 58 PRO CA C 63.07 0.05 1 636 . 58 PRO CB C 29.53 0.05 1 637 . 58 PRO CD C 49.58 0.05 1 638 . 58 PRO CG C 26.15 0.05 1 639 . 58 PRO HA H 3.56 0.01 1 640 . 58 PRO HB2 H 0.88 0.01 2 641 . 58 PRO HB3 H 1.31 0.01 2 642 . 58 PRO HD2 H 2.94 0.01 1 643 . 58 PRO HD3 H 2.94 0.01 1 644 . 58 PRO HG2 H 0.47 0.01 1 645 . 58 PRO HG3 H 0.47 0.01 1 646 . 58 PRO N N 137.80 0.05 1 647 . 59 SER C C 177.57 0.05 1 648 . 59 SER CA C 60.65 0.05 1 649 . 59 SER CB C 60.46 0.05 1 650 . 59 SER H H 7.78 0.01 1 651 . 59 SER HA H 2.59 0.01 1 652 . 59 SER HB2 H 2.08 0.01 1 653 . 59 SER HB3 H 1.72 0.01 1 654 . 59 SER N N 120.42 0.05 1 655 . 60 ASN C C 176.43 0.05 1 656 . 60 ASN CA C 53.33 0.05 1 657 . 60 ASN CB C 36.24 0.05 1 658 . 60 ASN H H 8.12 0.01 1 659 . 60 ASN HA H 4.61 0.01 1 660 . 60 ASN HB2 H 2.66 0.01 1 661 . 60 ASN HB3 H 2.94 0.01 1 662 . 60 ASN HD21 H 7.43 0.01 1 663 . 60 ASN HD22 H 6.59 0.01 1 664 . 60 ASN N N 114.14 0.05 1 665 . 60 ASN ND2 N 110.00 0.05 1 666 . 61 TYR C C 177.18 0.05 1 667 . 61 TYR CA C 57.78 0.05 1 668 . 61 TYR CB C 39.20 0.05 1 669 . 61 TYR CD1 C 131.97 0.05 1 670 . 61 TYR CD2 C 131.97 0.05 1 671 . 61 TYR H H 7.85 0.01 1 672 . 61 TYR HA H 4.77 0.01 1 673 . 61 TYR HB2 H 3.61 0.01 1 674 . 61 TYR HB3 H 3.38 0.01 1 675 . 61 TYR HD1 H 7.31 0.01 1 676 . 61 TYR HD2 H 7.31 0.01 1 677 . 61 TYR N N 118.20 0.05 1 678 . 62 VAL C C 178.48 0.05 1 679 . 62 VAL CA C 57.97 0.05 1 680 . 62 VAL CB C 35.85 0.05 1 681 . 62 VAL CG1 C 17.40 0.05 1 682 . 62 VAL CG2 C 21.12 0.05 1 683 . 62 VAL H H 7.11 0.01 1 684 . 62 VAL HA H 5.34 0.01 1 685 . 62 VAL HB H 1.73 0.01 1 686 . 62 VAL HG1 H 0.58 0.01 1 687 . 62 VAL HG2 H 0.35 0.01 1 688 . 62 VAL N N 108.40 0.05 1 689 . 63 ALA C C 175.40 0.05 1 690 . 63 ALA CA C 49.87 0.05 1 691 . 63 ALA CB C 22.84 0.05 1 692 . 63 ALA H H 8.48 0.01 1 693 . 63 ALA HA H 4.77 0.01 1 694 . 63 ALA HB H 1.32 0.01 1 695 . 63 ALA N N 119.35 0.05 1 696 . 64 ARG C C 174.59 0.05 1 697 . 64 ARG CA C 56.83 0.05 1 698 . 64 ARG CB C 30.51 0.05 1 699 . 64 ARG CD C 42.85 0.05 1 700 . 64 ARG CG C 28.02 0.05 1 701 . 64 ARG HA H 4.46 0.01 1 702 . 64 ARG HB2 H 1.74 0.01 2 703 . 64 ARG HB3 H 2.04 0.01 2 704 . 64 ARG HD2 H 3.23 0.01 1 705 . 64 ARG HD3 H 3.23 0.01 1 706 . 64 ARG HG2 H 1.59 0.01 1 707 . 64 ARG HG3 H 1.59 0.01 1 708 . 64 ARG N N 119.40 0.05 1 709 . 65 VAL C C 176.16 0.05 1 710 . 65 VAL CA C 63.04 0.05 1 711 . 65 VAL CB C 32.34 0.05 1 712 . 65 VAL CG1 C 21.05 0.05 1 713 . 65 VAL CG2 C 21.05 0.05 1 714 . 65 VAL H H 8.34 0.01 1 715 . 65 VAL HA H 4.00 0.01 1 716 . 65 VAL HB H 1.97 0.01 1 717 . 65 VAL HG1 H 0.87 0.01 1 718 . 65 VAL HG2 H 0.87 0.01 1 719 . 65 VAL N N 121.64 0.05 1 720 . 66 ASP C C 175.80 0.05 1 721 . 66 ASP CA C 54.17 0.05 1 722 . 66 ASP CB C 40.75 0.05 1 723 . 66 ASP H H 8.51 0.01 1 724 . 66 ASP HA H 4.58 0.01 1 725 . 66 ASP HB2 H 2.68 0.01 1 726 . 66 ASP HB3 H 2.68 0.01 1 727 . 66 ASP N N 120.76 0.05 1 728 . 67 SER C C 177.73 0.05 1 729 . 67 SER CA C 58.05 0.05 1 730 . 67 SER CB C 63.56 0.05 1 731 . 67 SER H H 8.04 0.01 1 732 . 67 SER HA H 4.46 0.01 1 733 . 67 SER HB2 H 3.85 0.01 1 734 . 67 SER HB3 H 3.85 0.01 1 735 . 67 SER N N 113.84 0.05 1 736 . 68 LEU C C 174.75 0.05 1 737 . 68 LEU CA C 54.90 0.05 1 738 . 68 LEU CB C 42.28 0.05 1 739 . 68 LEU CD1 C 23.10 0.05 2 740 . 68 LEU CD2 C 24.70 0.05 2 741 . 68 LEU CG C 26.67 0.05 1 742 . 68 LEU H H 8.11 0.01 1 743 . 68 LEU HA H 4.35 0.01 1 744 . 68 LEU HB2 H 1.65 0.01 1 745 . 68 LEU HB3 H 1.65 0.01 1 746 . 68 LEU HD1 H 0.81 0.01 2 747 . 68 LEU HD2 H 0.88 0.01 2 748 . 68 LEU HG H 1.63 0.01 1 749 . 68 LEU N N 122.26 0.05 1 750 . 69 GLU C C 175.62 0.05 1 751 . 69 GLU CA C 56.12 0.05 1 752 . 69 GLU CB C 30.03 0.05 1 753 . 69 GLU CG C 36.06 0.05 1 754 . 69 GLU H H 8.37 0.01 1 755 . 69 GLU HA H 4.35 0.01 1 756 . 69 GLU HB2 H 1.93 0.01 2 757 . 69 GLU HB3 H 2.07 0.01 2 758 . 69 GLU HG2 H 2.25 0.01 1 759 . 69 GLU HG3 H 2.25 0.01 1 760 . 69 GLU N N 120.28 0.05 1 761 . 70 THR C C 177.83 0.05 1 762 . 70 THR CA C 61.14 0.05 1 763 . 70 THR CB C 69.52 0.05 1 764 . 70 THR CG2 C 21.18 0.05 1 765 . 70 THR H H 8.15 0.01 1 766 . 70 THR HA H 4.36 0.01 1 767 . 70 THR HB H 4.20 0.01 1 768 . 70 THR HG2 H 1.18 0.01 1 769 . 70 THR N N 114.08 0.05 1 770 . 71 GLU C C 176.60 0.05 1 771 . 71 GLU CA C 56.09 0.05 1 772 . 71 GLU CB C 30.08 0.05 1 773 . 71 GLU CG C 35.99 0.05 1 774 . 71 GLU H H 8.42 0.01 1 775 . 71 GLU HA H 4.35 0.01 1 776 . 71 GLU HB2 H 1.92 0.01 2 777 . 71 GLU HB3 H 2.07 0.01 2 778 . 71 GLU HG2 H 2.26 0.01 1 779 . 71 GLU HG3 H 2.26 0.01 1 780 . 71 GLU N N 122.51 0.05 1 781 . 72 GLU CA C 57.76 0.05 1 782 . 72 GLU H H 8.04 0.01 1 783 . 72 GLU HA H 4.10 0.01 1 784 . 72 GLU N N 126.12 0.05 1 stop_ save_