data_19749 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of N-terminal domain (SH2 domain) of human Inositol polyphosphate phosphatase-like protein 1 (INPPL1) (fragment 20-117), Northeast Structural Genomics Consortium Target HR9134A. ; _BMRB_accession_number 19749 _BMRB_flat_file_name bmr19749.str _Entry_type original _Submission_date 2014-01-23 _Accession_date 2014-01-23 _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 Yang Yunhuang . . 2 Ramelot Theresa A. . 3 Janjua Haleema . . 4 Xiao Rong . . 5 Everett John K. . 6 Montelione Gaetano T. . 7 Kennedy Michael A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 572 "13C chemical shifts" 427 "15N chemical shifts" 112 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-03-03 original author . stop_ _Original_release_date 2014-03-03 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution NMR structure of N-terminal domain (SH2 domain) of human Inositol polyphosphate phosphatase-like protein 1 (INPPL1) (fragment 20-117), Northeast Structural Genomics Consortium Target HR9134A.' _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 Yang Yunhuang . . 2 Ramelot Theresa A. . 3 Janjua Haleema . . 4 Xiao Rong . . 5 Everett John K. . 6 Montelione Gaetano T. . 7 Kennedy Michael A. . stop_ _Journal_abbreviation 'To be published' _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 'N-terminal domain (SH2 domain) of human Inositol polyphosphate phosphatase-like protein 1 (INPPL1)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label HR9134A $HR9134A stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_HR9134A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HR9134A _Molecular_mass 12198.978 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 109 _Mol_residue_sequence ; MGHHHHHHSHMSWYHRDLSR AAAEELLARAGRDGSFLVRD SESVAGAFALCVLYQKHVHT YRILPDGEDFLAVQTSQGVP VRRFQTLGELIGLYAQPNQG LVCALLLPV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 GLY 3 3 HIS 4 4 HIS 5 5 HIS 6 6 HIS 7 7 HIS 8 8 HIS 9 9 SER 10 10 HIS 11 11 MET 12 12 SER 13 13 TRP 14 14 TYR 15 15 HIS 16 16 ARG 17 17 ASP 18 18 LEU 19 19 SER 20 20 ARG 21 21 ALA 22 22 ALA 23 23 ALA 24 24 GLU 25 25 GLU 26 26 LEU 27 27 LEU 28 28 ALA 29 29 ARG 30 30 ALA 31 31 GLY 32 32 ARG 33 33 ASP 34 34 GLY 35 35 SER 36 36 PHE 37 37 LEU 38 38 VAL 39 39 ARG 40 40 ASP 41 41 SER 42 42 GLU 43 43 SER 44 44 VAL 45 45 ALA 46 46 GLY 47 47 ALA 48 48 PHE 49 49 ALA 50 50 LEU 51 51 CYS 52 52 VAL 53 53 LEU 54 54 TYR 55 55 GLN 56 56 LYS 57 57 HIS 58 58 VAL 59 59 HIS 60 60 THR 61 61 TYR 62 62 ARG 63 63 ILE 64 64 LEU 65 65 PRO 66 66 ASP 67 67 GLY 68 68 GLU 69 69 ASP 70 70 PHE 71 71 LEU 72 72 ALA 73 73 VAL 74 74 GLN 75 75 THR 76 76 SER 77 77 GLN 78 78 GLY 79 79 VAL 80 80 PRO 81 81 VAL 82 82 ARG 83 83 ARG 84 84 PHE 85 85 GLN 86 86 THR 87 87 LEU 88 88 GLY 89 89 GLU 90 90 LEU 91 91 ILE 92 92 GLY 93 93 LEU 94 94 TYR 95 95 ALA 96 96 GLN 97 97 PRO 98 98 ASN 99 99 GLN 100 100 GLY 101 101 LEU 102 102 VAL 103 103 CYS 104 104 ALA 105 105 LEU 106 106 LEU 107 107 LEU 108 108 PRO 109 109 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 2MK2 "Solution Nmr Structure Of N-terminal Domain (sh2 Domain) Of Human Inositol Polyphosphate Phosphatase-like Protein 1 (inppl1) (f" 100.00 109 100.00 100.00 1.40e-72 DBJ BAA81818 "SHIP-2 [Rattus norvegicus]" 89.91 1183 98.98 100.00 8.99e-60 DBJ BAA82308 "SH2-containing inositol phosphatase 2 (SHIP2) [Rattus norvegicus]" 89.91 1257 98.98 100.00 2.03e-59 EMBL CAA74743 "inositol polyphosphate 5-phosphatase [Homo sapiens]" 89.91 1258 100.00 100.00 1.99e-59 GB AAF28187 "SH2-containing inositol 5-phosphatase 2 [Mus musculus]" 89.91 1257 98.98 100.00 1.70e-59 GB AAH63080 "Inositol polyphosphate phosphatase-like 1 [Mus musculus]" 89.91 1257 98.98 100.00 2.07e-59 GB AAI40854 "Inositol polyphosphate phosphatase-like 1 [Homo sapiens]" 89.91 1258 100.00 100.00 1.99e-59 GB ADG23056 "SH2 domain-containing inositol-5'-phosphatase 2 [Sus scrofa]" 89.91 1264 98.98 100.00 4.26e-59 GB EAW74854 "inositol polyphosphate phosphatase-like 1, isoform CRA_a [Homo sapiens]" 89.91 1267 100.00 100.00 1.56e-59 REF NP_001116211 "phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 [Mus musculus]" 89.91 1257 98.98 100.00 2.07e-59 REF NP_001177208 "phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 [Sus scrofa]" 89.91 1264 98.98 100.00 4.26e-59 REF NP_001178105 "phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 [Bos taurus]" 89.91 1264 97.96 98.98 1.75e-58 REF NP_001247768 "inositol polyphosphate phosphatase-like 1 [Macaca mulatta]" 89.91 1258 100.00 100.00 1.64e-59 REF NP_001257772 "phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 isoform 2 [Rattus norvegicus]" 89.91 1183 98.98 100.00 9.93e-60 SP O15357 "RecName: Full=Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2; AltName: Full=Inositol polyphosphate phosphatase-like p" 89.91 1258 100.00 100.00 1.99e-59 SP Q6P549 "RecName: Full=Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2; AltName: Full=AblSH3-binding protein; AltName: Full=Ino" 89.91 1257 98.98 100.00 2.07e-59 SP Q9WVR3 "RecName: Full=Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2; AltName: Full=Inositol polyphosphate phosphatase-like p" 89.91 1257 98.98 100.00 2.03e-59 TPG DAA21965 "TPA: phosphatidylinositol-3,4,5-trisphosphate 5-phosphatase 2-like [Bos taurus]" 89.91 1264 97.96 98.98 1.75e-58 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $HR9134A human 9606 Eukaryota Metazoa Homo sapiens INPPL1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $HR9134A 'recombinant technology' . Escherichia coli BL21(DE3)pMgK HR9134A-20-117-15.4 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.58 mM HR9134A.003, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HR9134A 0.58 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.58 mM HR9134A.003, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HR9134A 0.58 mM '[U-100% 13C; U-100% 15N]' D2O 100 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '1.05 mM HR9134A.003, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HR9134A 1.05 mM '[U-5% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'refinemen,structure solution,geometry optimization' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'refinement,geometry optimization,structure solution' stop_ _Details . save_ save_AutoStructure _Saveframe_category software _Name AutoStructure _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Huang, Tejero, Powers and Montelione' . . stop_ loop_ _Task 'data analysis,refinement' stop_ _Details . save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'data analysis,chemical shift assignment' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'data analysis,peak picking,chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_PINE _Saveframe_category software _Name PINE _Version . loop_ _Vendor _Address _Electronic_address 'Bahrami, Markley, Assadi, and Eghbalnia' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TALOS+ _Saveframe_category software _Name TALOS+ _Version . loop_ _Vendor _Address _Electronic_address 'Shen, Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_PALES _Saveframe_category software _Name PALES _Version . loop_ _Vendor _Address _Electronic_address 'PALES (Zweckstetter, Bax)' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_REDCAT _Saveframe_category software _Name REDCAT _Version . loop_ _Vendor _Address _Electronic_address 'Valafar, Prestegard' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version . loop_ _Vendor _Address _Electronic_address 'Bhattacharya, Montelione' . . stop_ loop_ _Task 'structure validation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 850 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_3 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_3 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_3 save_ save_3D_1H-13C_arom_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C arom NOESY' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_3 save_ save_3D_HN(CO)CA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_3 save_ save_3D_HNCA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_NH2_only_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC NH2 only' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_aliphatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_aromatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_3 save_ save_3D_HCCH-TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_3 save_ save_3D_HCCH-COSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_histidine_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC histidine' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $AutoAssign $PINE stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-13C HSQC aromatic' stop_ loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name HR9134A _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 10 10 HIS HB2 H 3.18 0.02 2 2 10 10 HIS HB3 H 3.04 0.02 2 3 10 10 HIS C C 175 0.2 1 4 10 10 HIS CA C 55.9 0.2 1 5 10 10 HIS CB C 29.9 0.2 1 6 11 11 MET H H 7.8 0.02 1 7 11 11 MET HA H 4 0.02 1 8 11 11 MET HB2 H 0.96 0.02 2 9 11 11 MET HB3 H 0.56 0.02 2 10 11 11 MET HG2 H 2.16 0.02 2 11 11 11 MET HG3 H 2.16 0.02 2 12 11 11 MET C C 177.5 0.2 1 13 11 11 MET CA C 54.1 0.2 1 14 11 11 MET CB C 31.5 0.2 1 15 11 11 MET CG C 32.4 0.2 1 16 11 11 MET N N 120.4 0.2 1 17 12 12 SER H H 8.52 0.02 1 18 12 12 SER HA H 3.86 0.02 1 19 12 12 SER HB2 H 3.81 0.02 2 20 12 12 SER HB3 H 3.81 0.02 2 21 12 12 SER HG H 5.69 0.02 1 22 12 12 SER C C 173.9 0.2 1 23 12 12 SER CA C 61.2 0.2 1 24 12 12 SER CB C 62.5 0.2 1 25 12 12 SER N N 118.6 0.2 1 26 13 13 TRP H H 6.18 0.02 1 27 13 13 TRP HA H 4.89 0.02 1 28 13 13 TRP HB2 H 3.57 0.02 2 29 13 13 TRP HB3 H 2.77 0.02 2 30 13 13 TRP HD1 H 7.27 0.02 1 31 13 13 TRP HE1 H 10.72 0.02 1 32 13 13 TRP HE3 H 7.29 0.02 1 33 13 13 TRP HZ2 H 7.48 0.02 1 34 13 13 TRP HZ3 H 6.59 0.02 1 35 13 13 TRP HH2 H 6.69 0.02 1 36 13 13 TRP C C 176 0.2 1 37 13 13 TRP CA C 53.8 0.2 1 38 13 13 TRP CB C 30.1 0.2 1 39 13 13 TRP CD1 C 129.4 0.2 1 40 13 13 TRP CE3 C 121.8 0.2 1 41 13 13 TRP CZ2 C 115 0.2 1 42 13 13 TRP CZ3 C 120.5 0.2 1 43 13 13 TRP CH2 C 124.5 0.2 1 44 13 13 TRP N N 113.4 0.2 1 45 13 13 TRP NE1 N 132.2 0.2 1 46 14 14 TYR H H 7.43 0.02 1 47 14 14 TYR HA H 5.57 0.02 1 48 14 14 TYR HB2 H 2.67 0.02 2 49 14 14 TYR HB3 H 2.6 0.02 2 50 14 14 TYR HD1 H 6.93 0.02 3 51 14 14 TYR HD2 H 6.93 0.02 3 52 14 14 TYR HE1 H 6.83 0.02 3 53 14 14 TYR HE2 H 6.83 0.02 3 54 14 14 TYR C C 174.7 0.2 1 55 14 14 TYR CA C 56 0.2 1 56 14 14 TYR CB C 37.9 0.2 1 57 14 14 TYR CD1 C 132.6 0.2 3 58 14 14 TYR CD2 C 132.6 0.2 3 59 14 14 TYR CE1 C 118.4 0.2 3 60 14 14 TYR CE2 C 118.4 0.2 3 61 14 14 TYR N N 123.2 0.2 1 62 15 15 HIS H H 8.68 0.02 1 63 15 15 HIS HA H 4.55 0.02 1 64 15 15 HIS HB2 H 3.11 0.02 2 65 15 15 HIS HB3 H 2.88 0.02 2 66 15 15 HIS HD2 H 7.42 0.02 1 67 15 15 HIS HE1 H 8.46 0.02 1 68 15 15 HIS C C 173.3 0.2 1 69 15 15 HIS CA C 53.1 0.2 1 70 15 15 HIS CB C 30.4 0.2 1 71 15 15 HIS CD2 C 121.2 0.2 1 72 15 15 HIS CE1 C 136.4 0.2 1 73 15 15 HIS N N 126.9 0.2 1 74 15 15 HIS ND1 N 232.4 0.2 1 75 15 15 HIS NE2 N 188.4 0.2 1 76 16 16 ARG H H 7.74 0.02 1 77 16 16 ARG HA H 3.95 0.02 1 78 16 16 ARG HB2 H 1.72 0.02 2 79 16 16 ARG HB3 H 1.72 0.02 2 80 16 16 ARG HG2 H 1.54 0.02 2 81 16 16 ARG HG3 H 1.54 0.02 2 82 16 16 ARG HD2 H 3.21 0.02 2 83 16 16 ARG HD3 H 3.21 0.02 2 84 16 16 ARG HE H 7.38 0.02 1 85 16 16 ARG C C 176.1 0.2 1 86 16 16 ARG CA C 57.3 0.2 1 87 16 16 ARG CB C 30.1 0.2 1 88 16 16 ARG CG C 26.9 0.2 1 89 16 16 ARG CD C 43.2 0.2 1 90 16 16 ARG N N 122.5 0.2 1 91 16 16 ARG NE N 85.3 0.2 1 92 17 17 ASP H H 8.9 0.02 1 93 17 17 ASP HA H 4.52 0.02 1 94 17 17 ASP HB2 H 2.76 0.02 2 95 17 17 ASP HB3 H 2.76 0.02 2 96 17 17 ASP C C 174.9 0.2 1 97 17 17 ASP CA C 54.8 0.2 1 98 17 17 ASP CB C 39.9 0.2 1 99 17 17 ASP N N 119.1 0.2 1 100 18 18 LEU H H 7.28 0.02 1 101 18 18 LEU HA H 4.51 0.02 1 102 18 18 LEU HB2 H 1.62 0.02 2 103 18 18 LEU HB3 H 1.42 0.02 2 104 18 18 LEU HG H 1.79 0.02 1 105 18 18 LEU HD1 H 0.83 0.02 2 106 18 18 LEU HD2 H 0.64 0.02 2 107 18 18 LEU C C 176.3 0.2 1 108 18 18 LEU CA C 54.5 0.2 1 109 18 18 LEU CB C 44.8 0.2 1 110 18 18 LEU CG C 26.5 0.2 1 111 18 18 LEU CD1 C 25.1 0.2 2 112 18 18 LEU CD2 C 26.4 0.2 2 113 18 18 LEU N N 121 0.2 1 114 19 19 SER H H 8.65 0.02 1 115 19 19 SER HA H 4.44 0.02 1 116 19 19 SER HB2 H 4.37 0.02 2 117 19 19 SER HB3 H 4.1 0.02 2 118 19 19 SER C C 173.9 0.2 1 119 19 19 SER CA C 57.7 0.2 1 120 19 19 SER CB C 65.2 0.2 1 121 19 19 SER N N 123.4 0.2 1 122 20 20 ARG H H 8.97 0.02 1 123 20 20 ARG HA H 3.71 0.02 1 124 20 20 ARG HB2 H 1.83 0.02 2 125 20 20 ARG HB3 H 1.83 0.02 2 126 20 20 ARG HG2 H 1.6 0.02 2 127 20 20 ARG HG3 H 1.42 0.02 2 128 20 20 ARG HD2 H 3.17 0.02 2 129 20 20 ARG HD3 H 3.17 0.02 2 130 20 20 ARG HE H 7.41 0.02 1 131 20 20 ARG C C 178.2 0.2 1 132 20 20 ARG CA C 60.6 0.2 1 133 20 20 ARG CB C 30.1 0.2 1 134 20 20 ARG CG C 27 0.2 1 135 20 20 ARG CD C 43 0.2 1 136 20 20 ARG N N 121.7 0.2 1 137 20 20 ARG NE N 84.5 0.2 1 138 21 21 ALA H H 8.67 0.02 1 139 21 21 ALA HA H 4.04 0.02 1 140 21 21 ALA HB H 1.37 0.02 1 141 21 21 ALA C C 180.6 0.2 1 142 21 21 ALA CA C 55.2 0.2 1 143 21 21 ALA CB C 18.3 0.2 1 144 21 21 ALA N N 119.9 0.2 1 145 22 22 ALA H H 7.89 0.02 1 146 22 22 ALA HA H 4.13 0.02 1 147 22 22 ALA HB H 1.45 0.02 1 148 22 22 ALA C C 180.9 0.2 1 149 22 22 ALA CA C 54.7 0.2 1 150 22 22 ALA CB C 19 0.2 1 151 22 22 ALA N N 121 0.2 1 152 23 23 ALA H H 8.57 0.02 1 153 23 23 ALA HA H 3.88 0.02 1 154 23 23 ALA HB H 1.45 0.02 1 155 23 23 ALA C C 178.7 0.2 1 156 23 23 ALA CA C 55.1 0.2 1 157 23 23 ALA CB C 19.2 0.2 1 158 23 23 ALA N N 121.7 0.2 1 159 24 24 GLU H H 8.2 0.02 1 160 24 24 GLU HA H 3.76 0.02 1 161 24 24 GLU HB2 H 2.06 0.02 2 162 24 24 GLU HB3 H 2.06 0.02 2 163 24 24 GLU HG2 H 2.67 0.02 2 164 24 24 GLU HG3 H 2.03 0.02 2 165 24 24 GLU C C 178.9 0.2 1 166 24 24 GLU CA C 60.5 0.2 1 167 24 24 GLU CB C 28.5 0.2 1 168 24 24 GLU CG C 37.3 0.2 1 169 24 24 GLU N N 116.5 0.2 1 170 25 25 GLU H H 7.69 0.02 1 171 25 25 GLU HA H 4.06 0.02 1 172 25 25 GLU HB2 H 2.05 0.02 2 173 25 25 GLU HB3 H 2.05 0.02 2 174 25 25 GLU HG2 H 2.33 0.02 2 175 25 25 GLU HG3 H 2.19 0.02 2 176 25 25 GLU C C 178.4 0.2 1 177 25 25 GLU CA C 59.4 0.2 1 178 25 25 GLU CB C 29.5 0.2 1 179 25 25 GLU CG C 36.2 0.2 1 180 25 25 GLU N N 120 0.2 1 181 26 26 LEU H H 7.84 0.02 1 182 26 26 LEU HA H 3.91 0.02 1 183 26 26 LEU HB2 H 1.65 0.02 2 184 26 26 LEU HB3 H 1.42 0.02 2 185 26 26 LEU HG H 1.65 0.02 1 186 26 26 LEU HD1 H 0.71 0.02 2 187 26 26 LEU HD2 H 0.65 0.02 2 188 26 26 LEU C C 180.2 0.2 1 189 26 26 LEU CA C 58.2 0.2 1 190 26 26 LEU CB C 42.4 0.2 1 191 26 26 LEU CG C 27.2 0.2 1 192 26 26 LEU CD1 C 24.7 0.2 2 193 26 26 LEU CD2 C 23.9 0.2 2 194 26 26 LEU N N 120.2 0.2 1 195 27 27 LEU H H 7.96 0.02 1 196 27 27 LEU HA H 3.98 0.02 1 197 27 27 LEU HB2 H 1.75 0.02 2 198 27 27 LEU HB3 H 1.31 0.02 2 199 27 27 LEU HG H 1.65 0.02 1 200 27 27 LEU HD1 H 0.73 0.02 2 201 27 27 LEU HD2 H 0.5 0.02 2 202 27 27 LEU C C 177.8 0.2 1 203 27 27 LEU CA C 57.6 0.2 1 204 27 27 LEU CB C 41.9 0.2 1 205 27 27 LEU CG C 27.2 0.2 1 206 27 27 LEU CD1 C 26.8 0.2 2 207 27 27 LEU CD2 C 28 0.2 2 208 27 27 LEU N N 117.8 0.2 1 209 28 28 ALA H H 8.16 0.02 1 210 28 28 ALA HA H 3.9 0.02 1 211 28 28 ALA HB H 1.43 0.02 1 212 28 28 ALA C C 180.9 0.2 1 213 28 28 ALA CA C 55.2 0.2 1 214 28 28 ALA CB C 17.9 0.2 1 215 28 28 ALA N N 120.6 0.2 1 216 29 29 ARG H H 7.76 0.02 1 217 29 29 ARG HA H 3.96 0.02 1 218 29 29 ARG HB2 H 1.89 0.02 2 219 29 29 ARG HB3 H 1.89 0.02 2 220 29 29 ARG HG2 H 1.82 0.02 2 221 29 29 ARG HG3 H 1.66 0.02 2 222 29 29 ARG HD2 H 3.18 0.02 2 223 29 29 ARG HD3 H 3.18 0.02 2 224 29 29 ARG C C 178 0.2 1 225 29 29 ARG CA C 58.6 0.2 1 226 29 29 ARG CB C 30.3 0.2 1 227 29 29 ARG CG C 27.7 0.2 1 228 29 29 ARG CD C 43.7 0.2 1 229 29 29 ARG N N 116.2 0.2 1 230 30 30 ALA H H 7.58 0.02 1 231 30 30 ALA HA H 4.2 0.02 1 232 30 30 ALA HB H 1.66 0.02 1 233 30 30 ALA C C 182 0.2 1 234 30 30 ALA CA C 54.9 0.2 1 235 30 30 ALA CB C 18.7 0.2 1 236 30 30 ALA N N 123.2 0.2 1 237 31 31 GLY H H 7.69 0.02 1 238 31 31 GLY HA2 H 4.02 0.02 2 239 31 31 GLY HA3 H 3.56 0.02 2 240 31 31 GLY C C 174.8 0.2 1 241 31 31 GLY CA C 48.1 0.2 1 242 31 31 GLY N N 102.4 0.2 1 243 32 32 ARG H H 7.04 0.02 1 244 32 32 ARG HA H 4.46 0.02 1 245 32 32 ARG HB2 H 1.81 0.02 2 246 32 32 ARG HB3 H 1.48 0.02 2 247 32 32 ARG HG2 H 1.78 0.02 2 248 32 32 ARG HG3 H 1.72 0.02 2 249 32 32 ARG HD2 H 3.22 0.02 2 250 32 32 ARG HD3 H 3.22 0.02 2 251 32 32 ARG C C 176.5 0.2 1 252 32 32 ARG CA C 55.4 0.2 1 253 32 32 ARG CB C 32.6 0.2 1 254 32 32 ARG CG C 27.2 0.2 1 255 32 32 ARG CD C 43.6 0.2 1 256 32 32 ARG N N 121.1 0.2 1 257 33 33 ASP H H 9.11 0.02 1 258 33 33 ASP HA H 4.77 0.02 1 259 33 33 ASP HB2 H 2.96 0.02 2 260 33 33 ASP HB3 H 2.76 0.02 2 261 33 33 ASP C C 176.8 0.2 1 262 33 33 ASP CA C 56 0.2 1 263 33 33 ASP CB C 41 0.2 1 264 33 33 ASP N N 126.1 0.2 1 265 34 34 GLY H H 9.44 0.02 1 266 34 34 GLY HA2 H 4.47 0.02 2 267 34 34 GLY HA3 H 3.8 0.02 2 268 34 34 GLY C C 175.8 0.2 1 269 34 34 GLY CA C 46 0.2 1 270 34 34 GLY N N 109.4 0.2 1 271 35 35 SER H H 8.05 0.02 1 272 35 35 SER HA H 5.99 0.02 1 273 35 35 SER HB2 H 3.93 0.02 2 274 35 35 SER HB3 H 3.81 0.02 2 275 35 35 SER HG H 5.81 0.02 1 276 35 35 SER C C 173.4 0.2 1 277 35 35 SER CA C 59.8 0.2 1 278 35 35 SER CB C 63.7 0.2 1 279 35 35 SER N N 120.4 0.2 1 280 36 36 PHE H H 8.73 0.02 1 281 36 36 PHE HA H 6.04 0.02 1 282 36 36 PHE HB2 H 3.01 0.02 2 283 36 36 PHE HB3 H 2.8 0.02 2 284 36 36 PHE HD1 H 7.36 0.02 3 285 36 36 PHE HD2 H 7.36 0.02 3 286 36 36 PHE HE1 H 6.54 0.02 3 287 36 36 PHE HE2 H 6.54 0.02 3 288 36 36 PHE C C 170.9 0.2 1 289 36 36 PHE CA C 56.3 0.2 1 290 36 36 PHE CB C 44.4 0.2 1 291 36 36 PHE CD1 C 132.3 0.2 3 292 36 36 PHE CD2 C 132.3 0.2 3 293 36 36 PHE N N 122 0.2 1 294 37 37 LEU H H 9 0.02 1 295 37 37 LEU HA H 5.05 0.02 1 296 37 37 LEU HB2 H 2.49 0.02 2 297 37 37 LEU HB3 H 1.87 0.02 2 298 37 37 LEU HG H 1.69 0.02 1 299 37 37 LEU HD1 H 0.78 0.02 2 300 37 37 LEU HD2 H 0.5 0.02 2 301 37 37 LEU C C 175.1 0.2 1 302 37 37 LEU CA C 54.5 0.2 1 303 37 37 LEU CB C 45.2 0.2 1 304 37 37 LEU CG C 26.2 0.2 1 305 37 37 LEU CD1 C 25.2 0.2 2 306 37 37 LEU CD2 C 27.9 0.2 2 307 37 37 LEU N N 112.5 0.2 1 308 38 38 VAL H H 9.83 0.02 1 309 38 38 VAL HA H 5.48 0.02 1 310 38 38 VAL HB H 2.33 0.02 1 311 38 38 VAL HG1 H 1.19 0.02 2 312 38 38 VAL HG2 H 1.07 0.02 2 313 38 38 VAL C C 173.6 0.2 1 314 38 38 VAL CA C 61.2 0.2 1 315 38 38 VAL CB C 35.2 0.2 1 316 38 38 VAL CG1 C 23.4 0.2 2 317 38 38 VAL CG2 C 24.2 0.2 2 318 38 38 VAL N N 120.2 0.2 1 319 39 39 ARG H H 9.24 0.02 1 320 39 39 ARG HA H 5.52 0.02 1 321 39 39 ARG HB2 H 2.42 0.02 2 322 39 39 ARG HB3 H 1.49 0.02 2 323 39 39 ARG HG2 H 1.69 0.02 2 324 39 39 ARG HG3 H 1.69 0.02 2 325 39 39 ARG HD2 H 3.22 0.02 2 326 39 39 ARG HD3 H 2.78 0.02 2 327 39 39 ARG HE H 6.65 0.02 1 328 39 39 ARG C C 174.7 0.2 1 329 39 39 ARG CA C 52.8 0.2 1 330 39 39 ARG CB C 34.2 0.2 1 331 39 39 ARG CG C 26.6 0.2 1 332 39 39 ARG CD C 43.7 0.2 1 333 39 39 ARG N N 124 0.2 1 334 39 39 ARG NE N 82.3 0.2 1 335 40 40 ASP H H 9.06 0.02 1 336 40 40 ASP HA H 4.95 0.02 1 337 40 40 ASP HB2 H 2.78 0.02 2 338 40 40 ASP HB3 H 2.67 0.02 2 339 40 40 ASP C C 176.5 0.2 1 340 40 40 ASP CA C 55.9 0.2 1 341 40 40 ASP CB C 40.9 0.2 1 342 40 40 ASP N N 122.8 0.2 1 343 41 41 SER H H 7.87 0.02 1 344 41 41 SER HA H 4.2 0.02 1 345 41 41 SER HB2 H 3.91 0.02 2 346 41 41 SER HB3 H 3.6 0.02 2 347 41 41 SER C C 175.7 0.2 1 348 41 41 SER CA C 58.4 0.2 1 349 41 41 SER CB C 63.9 0.2 1 350 41 41 SER N N 113.6 0.2 1 351 42 42 GLU H H 9.6 0.02 1 352 42 42 GLU HA H 4.39 0.02 1 353 42 42 GLU HB2 H 2.15 0.02 2 354 42 42 GLU HB3 H 2.15 0.02 2 355 42 42 GLU HG2 H 2.48 0.02 2 356 42 42 GLU HG3 H 2.34 0.02 2 357 42 42 GLU C C 176.5 0.2 1 358 42 42 GLU CA C 57.7 0.2 1 359 42 42 GLU CB C 29.5 0.2 1 360 42 42 GLU CG C 36.5 0.2 1 361 42 42 GLU N N 127.2 0.2 1 362 43 43 SER H H 8.11 0.02 1 363 43 43 SER HA H 4.59 0.02 1 364 43 43 SER HB2 H 3.78 0.02 2 365 43 43 SER HB3 H 3.78 0.02 2 366 43 43 SER HG H 5.75 0.02 1 367 43 43 SER C C 174 0.2 1 368 43 43 SER CA C 59.4 0.2 1 369 43 43 SER CB C 65.1 0.2 1 370 43 43 SER N N 113.4 0.2 1 371 44 44 VAL H H 7.62 0.02 1 372 44 44 VAL HA H 4.14 0.02 1 373 44 44 VAL HB H 1.85 0.02 1 374 44 44 VAL HG1 H 0.84 0.02 2 375 44 44 VAL HG2 H 0.84 0.02 2 376 44 44 VAL C C 174.8 0.2 1 377 44 44 VAL CA C 61.7 0.2 1 378 44 44 VAL CB C 33.7 0.2 1 379 44 44 VAL CG1 C 21.1 0.2 2 380 44 44 VAL CG2 C 21.1 0.2 2 381 44 44 VAL N N 123.2 0.2 1 382 45 45 ALA H H 8.48 0.02 1 383 45 45 ALA HA H 4.15 0.02 1 384 45 45 ALA HB H 1.34 0.02 1 385 45 45 ALA C C 178.7 0.2 1 386 45 45 ALA CA C 53.7 0.2 1 387 45 45 ALA CB C 18.1 0.2 1 388 45 45 ALA N N 130.9 0.2 1 389 46 46 GLY H H 8.6 0.02 1 390 46 46 GLY HA2 H 4.06 0.02 2 391 46 46 GLY HA3 H 3.47 0.02 2 392 46 46 GLY C C 171.7 0.2 1 393 46 46 GLY CA C 45.4 0.2 1 394 46 46 GLY N N 111.4 0.2 1 395 47 47 ALA H H 7.34 0.02 1 396 47 47 ALA HA H 4.88 0.02 1 397 47 47 ALA HB H 1.55 0.02 1 398 47 47 ALA C C 177.2 0.2 1 399 47 47 ALA CA C 49.8 0.2 1 400 47 47 ALA CB C 21.7 0.2 1 401 47 47 ALA N N 117.6 0.2 1 402 48 48 PHE H H 9.16 0.02 1 403 48 48 PHE HA H 5.37 0.02 1 404 48 48 PHE HB2 H 3.28 0.02 2 405 48 48 PHE HB3 H 2.67 0.02 2 406 48 48 PHE HD1 H 7.03 0.02 3 407 48 48 PHE HD2 H 7.03 0.02 3 408 48 48 PHE C C 174.1 0.2 1 409 48 48 PHE CA C 56.5 0.2 1 410 48 48 PHE CB C 43.9 0.2 1 411 48 48 PHE N N 117.1 0.2 1 412 49 49 ALA H H 9.63 0.02 1 413 49 49 ALA HA H 5.19 0.02 1 414 49 49 ALA HB H 1.23 0.02 1 415 49 49 ALA C C 174.9 0.2 1 416 49 49 ALA CA C 51.2 0.2 1 417 49 49 ALA CB C 20.4 0.2 1 418 49 49 ALA N N 125.6 0.2 1 419 50 50 LEU H H 9.35 0.02 1 420 50 50 LEU HA H 5.07 0.02 1 421 50 50 LEU HB2 H 2.06 0.02 2 422 50 50 LEU HB3 H 1.34 0.02 2 423 50 50 LEU HG H 1.53 0.02 1 424 50 50 LEU HD1 H 0.73 0.02 2 425 50 50 LEU HD2 H 0.41 0.02 2 426 50 50 LEU C C 174.5 0.2 1 427 50 50 LEU CA C 54 0.2 1 428 50 50 LEU CB C 43.9 0.2 1 429 50 50 LEU CG C 27.8 0.2 1 430 50 50 LEU CD1 C 23.6 0.2 2 431 50 50 LEU CD2 C 25.7 0.2 2 432 50 50 LEU N N 127.1 0.2 1 433 51 51 CYS H H 9.3 0.02 1 434 51 51 CYS HA H 5.41 0.02 1 435 51 51 CYS HB2 H 2.78 0.02 2 436 51 51 CYS HB3 H 2.53 0.02 2 437 51 51 CYS C C 173 0.2 1 438 51 51 CYS CA C 57.2 0.2 1 439 51 51 CYS CB C 30.4 0.2 1 440 51 51 CYS N N 127.3 0.2 1 441 52 52 VAL H H 9.46 0.02 1 442 52 52 VAL HA H 5.16 0.02 1 443 52 52 VAL HB H 1.98 0.02 1 444 52 52 VAL HG1 H 0.93 0.02 2 445 52 52 VAL HG2 H 0.91 0.02 2 446 52 52 VAL C C 173.8 0.2 1 447 52 52 VAL CA C 59.9 0.2 1 448 52 52 VAL CB C 36.3 0.2 1 449 52 52 VAL CG1 C 20.8 0.2 2 450 52 52 VAL CG2 C 22 0.2 2 451 52 52 VAL N N 123.1 0.2 1 452 53 53 LEU H H 9.32 0.02 1 453 53 53 LEU HA H 4.98 0.02 1 454 53 53 LEU HB2 H 2.22 0.02 2 455 53 53 LEU HB3 H 1.1 0.02 2 456 53 53 LEU HG H 1.51 0.02 1 457 53 53 LEU HD1 H 0.55 0.02 2 458 53 53 LEU HD2 H 0.79 0.02 2 459 53 53 LEU C C 175.2 0.2 1 460 53 53 LEU CA C 54 0.2 1 461 53 53 LEU CB C 45.3 0.2 1 462 53 53 LEU CG C 27 0.2 1 463 53 53 LEU CD1 C 23.8 0.2 2 464 53 53 LEU CD2 C 26.1 0.2 2 465 53 53 LEU N N 130.7 0.2 1 466 54 54 TYR H H 9.26 0.02 1 467 54 54 TYR HA H 4.91 0.02 1 468 54 54 TYR HB2 H 3.14 0.02 2 469 54 54 TYR HB3 H 2.62 0.02 2 470 54 54 TYR HD1 H 7 0.02 3 471 54 54 TYR HD2 H 7 0.02 3 472 54 54 TYR HE1 H 6.81 0.02 3 473 54 54 TYR HE2 H 6.81 0.02 3 474 54 54 TYR C C 175.4 0.2 1 475 54 54 TYR CA C 58.7 0.2 1 476 54 54 TYR CB C 41.7 0.2 1 477 54 54 TYR CD1 C 132.8 0.2 3 478 54 54 TYR CD2 C 132.8 0.2 3 479 54 54 TYR CE1 C 118.7 0.2 3 480 54 54 TYR CE2 C 118.7 0.2 3 481 54 54 TYR N N 125.7 0.2 1 482 55 55 GLN H H 9.75 0.02 1 483 55 55 GLN HA H 3.7 0.02 1 484 55 55 GLN HB2 H 1.92 0.02 2 485 55 55 GLN HB3 H 1.8 0.02 2 486 55 55 GLN HG2 H 1.71 0.02 2 487 55 55 GLN HG3 H 1.14 0.02 2 488 55 55 GLN HE21 H 7.45 0.02 2 489 55 55 GLN HE22 H 6.74 0.02 2 490 55 55 GLN C C 175.9 0.2 1 491 55 55 GLN CA C 56.7 0.2 1 492 55 55 GLN CB C 25.6 0.2 1 493 55 55 GLN CG C 33.3 0.2 1 494 55 55 GLN N N 129.9 0.2 1 495 55 55 GLN NE2 N 112.6 0.2 1 496 56 56 LYS H H 8.92 0.02 1 497 56 56 LYS HA H 3.44 0.02 1 498 56 56 LYS HB2 H 2.07 0.02 2 499 56 56 LYS HB3 H 1.93 0.02 2 500 56 56 LYS HG2 H 1.32 0.02 2 501 56 56 LYS HG3 H 1.32 0.02 2 502 56 56 LYS HE2 H 2.97 0.02 2 503 56 56 LYS HE3 H 2.97 0.02 2 504 56 56 LYS C C 174.8 0.2 1 505 56 56 LYS CA C 58.4 0.2 1 506 56 56 LYS CB C 29.8 0.2 1 507 56 56 LYS CG C 25.6 0.2 1 508 56 56 LYS CE C 42.4 0.2 1 509 56 56 LYS N N 107.6 0.2 1 510 57 57 HIS H H 7.98 0.02 1 511 57 57 HIS HA H 4.9 0.02 1 512 57 57 HIS HB2 H 3.11 0.02 2 513 57 57 HIS HB3 H 3.11 0.02 2 514 57 57 HIS HD2 H 6.79 0.02 1 515 57 57 HIS HE1 H 8.40 0.02 1 516 57 57 HIS C C 173.4 0.2 1 517 57 57 HIS CA C 54.3 0.2 1 518 57 57 HIS CB C 31.9 0.2 1 519 57 57 HIS CD2 C 120.6 0.2 1 520 57 57 HIS N N 118.2 0.2 1 521 57 57 HIS ND1 N 184.3 0.2 1 522 57 57 HIS NE2 N 177.4 0.2 1 523 58 58 VAL H H 8.8 0.02 1 524 58 58 VAL HA H 4.34 0.02 1 525 58 58 VAL HB H 1.9 0.02 1 526 58 58 VAL HG1 H 0.72 0.02 2 527 58 58 VAL HG2 H 0.89 0.02 2 528 58 58 VAL C C 175.7 0.2 1 529 58 58 VAL CA C 63.1 0.2 1 530 58 58 VAL CB C 32 0.2 1 531 58 58 VAL CG1 C 22 0.2 2 532 58 58 VAL CG2 C 23.4 0.2 2 533 58 58 VAL N N 124.5 0.2 1 534 59 59 HIS H H 9.83 0.02 1 535 59 59 HIS HA H 4.52 0.02 1 536 59 59 HIS HB2 H 3.1 0.02 2 537 59 59 HIS HB3 H 2.82 0.02 2 538 59 59 HIS HD2 H 7.34 0.02 1 539 59 59 HIS C C 174.1 0.2 1 540 59 59 HIS CA C 55.7 0.2 1 541 59 59 HIS CB C 32.2 0.2 1 542 59 59 HIS CD2 C 121.1 0.2 1 543 59 59 HIS N N 132.2 0.2 1 544 60 60 THR H H 8.42 0.02 1 545 60 60 THR HA H 5.28 0.02 1 546 60 60 THR HB H 3.79 0.02 1 547 60 60 THR HG2 H 1.1 0.02 1 548 60 60 THR C C 173.7 0.2 1 549 60 60 THR CA C 62.1 0.2 1 550 60 60 THR CB C 70.3 0.2 1 551 60 60 THR CG2 C 22 0.2 1 552 60 60 THR N N 119.3 0.2 1 553 61 61 TYR H H 9.81 0.02 1 554 61 61 TYR HA H 4.8 0.02 1 555 61 61 TYR HB2 H 2.85 0.02 2 556 61 61 TYR HB3 H 2.66 0.02 2 557 61 61 TYR HD1 H 7.02 0.02 3 558 61 61 TYR HD2 H 7.02 0.02 3 559 61 61 TYR HE1 H 6.73 0.02 3 560 61 61 TYR HE2 H 6.73 0.02 3 561 61 61 TYR C C 175 0.2 1 562 61 61 TYR CA C 56.5 0.2 1 563 61 61 TYR CB C 40.9 0.2 1 564 61 61 TYR CD1 C 133.6 0.2 3 565 61 61 TYR CD2 C 133.6 0.2 3 566 61 61 TYR CE1 C 118.4 0.2 3 567 61 61 TYR CE2 C 118.4 0.2 3 568 61 61 TYR N N 127 0.2 1 569 62 62 ARG H H 9.24 0.02 1 570 62 62 ARG HA H 4.71 0.02 1 571 62 62 ARG HB2 H 1.92 0.02 2 572 62 62 ARG HB3 H 1.8 0.02 2 573 62 62 ARG HG2 H 1.85 0.02 2 574 62 62 ARG HG3 H 1.68 0.02 2 575 62 62 ARG HD2 H 3.24 0.02 2 576 62 62 ARG HD3 H 3.24 0.02 2 577 62 62 ARG C C 175 0.2 1 578 62 62 ARG CA C 56.9 0.2 1 579 62 62 ARG CB C 31.5 0.2 1 580 62 62 ARG CG C 27.5 0.2 1 581 62 62 ARG CD C 43.8 0.2 1 582 62 62 ARG N N 124.2 0.2 1 583 63 63 ILE H H 8.81 0.02 1 584 63 63 ILE HA H 4.76 0.02 1 585 63 63 ILE HB H 1.97 0.02 1 586 63 63 ILE HG12 H 1.67 0.02 2 587 63 63 ILE HG13 H 0.86 0.02 2 588 63 63 ILE HG2 H 0.85 0.02 1 589 63 63 ILE HD1 H 0.73 0.02 1 590 63 63 ILE C C 174.9 0.2 1 591 63 63 ILE CA C 60.5 0.2 1 592 63 63 ILE CB C 39.6 0.2 1 593 63 63 ILE CG1 C 26.6 0.2 1 594 63 63 ILE CG2 C 19.8 0.2 1 595 63 63 ILE CD1 C 15.3 0.2 1 596 63 63 ILE N N 124.1 0.2 1 597 64 64 LEU H H 8.66 0.02 1 598 64 64 LEU HA H 5.2 0.02 1 599 64 64 LEU HB2 H 1.74 0.02 2 600 64 64 LEU HB3 H 1.67 0.02 2 601 64 64 LEU HG H 1.67 0.02 1 602 64 64 LEU HD1 H 0.97 0.02 2 603 64 64 LEU HD2 H 0.85 0.02 2 604 64 64 LEU CA C 51.6 0.2 1 605 64 64 LEU CB C 44.2 0.2 1 606 64 64 LEU CG C 27.6 0.2 1 607 64 64 LEU CD1 C 25.4 0.2 2 608 64 64 LEU CD2 C 22.7 0.2 2 609 64 64 LEU N N 126.2 0.2 1 610 65 65 PRO HA H 5.23 0.02 1 611 65 65 PRO HB2 H 2.3 0.02 2 612 65 65 PRO HB3 H 2.11 0.02 2 613 65 65 PRO HG2 H 2.19 0.02 2 614 65 65 PRO HG3 H 2.01 0.02 2 615 65 65 PRO HD2 H 3.76 0.02 2 616 65 65 PRO HD3 H 3.76 0.02 2 617 65 65 PRO C C 177 0.2 1 618 65 65 PRO CA C 62.5 0.2 1 619 65 65 PRO CB C 32.3 0.2 1 620 65 65 PRO CG C 27.4 0.2 1 621 65 65 PRO CD C 50.7 0.2 1 622 66 66 ASP H H 8.65 0.02 1 623 66 66 ASP HA H 4.9 0.02 1 624 66 66 ASP HB2 H 2.8 0.02 2 625 66 66 ASP HB3 H 2.58 0.02 2 626 66 66 ASP C C 177.2 0.2 1 627 66 66 ASP CA C 52.6 0.2 1 628 66 66 ASP CB C 43 0.2 1 629 66 66 ASP N N 124.5 0.2 1 630 67 67 GLY H H 8.42 0.02 1 631 67 67 GLY HA2 H 4.09 0.02 2 632 67 67 GLY HA3 H 3.91 0.02 2 633 67 67 GLY C C 174.7 0.2 1 634 67 67 GLY CA C 45.9 0.2 1 635 67 67 GLY N N 108.3 0.2 1 636 68 68 GLU H H 8.58 0.02 1 637 68 68 GLU HA H 4.34 0.02 1 638 68 68 GLU HB2 H 2.25 0.02 2 639 68 68 GLU HB3 H 1.96 0.02 2 640 68 68 GLU HG2 H 2.24 0.02 2 641 68 68 GLU HG3 H 2.24 0.02 2 642 68 68 GLU C C 176.1 0.2 1 643 68 68 GLU CA C 56.8 0.2 1 644 68 68 GLU CB C 30.3 0.2 1 645 68 68 GLU CG C 37 0.2 1 646 68 68 GLU N N 120.3 0.2 1 647 69 69 ASP H H 8.36 0.02 1 648 69 69 ASP HA H 4.52 0.02 1 649 69 69 ASP HB2 H 2.78 0.02 2 650 69 69 ASP HB3 H 2.69 0.02 2 651 69 69 ASP C C 175.5 0.2 1 652 69 69 ASP CA C 55.9 0.2 1 653 69 69 ASP CB C 40.6 0.2 1 654 69 69 ASP N N 115 0.2 1 655 70 70 PHE H H 8.12 0.02 1 656 70 70 PHE HA H 4.99 0.02 1 657 70 70 PHE HB2 H 3.41 0.02 2 658 70 70 PHE HB3 H 2.78 0.02 2 659 70 70 PHE HD1 H 7.08 0.02 3 660 70 70 PHE HD2 H 7.08 0.02 3 661 70 70 PHE HE1 H 6.85 0.02 3 662 70 70 PHE HE2 H 6.85 0.02 3 663 70 70 PHE C C 175.7 0.2 1 664 70 70 PHE CA C 57.6 0.2 1 665 70 70 PHE CB C 41.7 0.2 1 666 70 70 PHE CD1 C 131.6 0.2 3 667 70 70 PHE CD2 C 131.6 0.2 3 668 70 70 PHE N N 117.2 0.2 1 669 71 71 LEU H H 9.33 0.02 1 670 71 71 LEU HA H 4.95 0.02 1 671 71 71 LEU HB2 H 1.46 0.02 2 672 71 71 LEU HB3 H 1.11 0.02 2 673 71 71 LEU HD1 H 0.59 0.02 2 674 71 71 LEU HD2 H 0.82 0.02 2 675 71 71 LEU C C 175.9 0.2 1 676 71 71 LEU CA C 53.9 0.2 1 677 71 71 LEU CB C 45.7 0.2 1 678 71 71 LEU CD1 C 25.9 0.2 2 679 71 71 LEU CD2 C 22.6 0.2 2 680 71 71 LEU N N 120.9 0.2 1 681 72 72 ALA H H 8.67 0.02 1 682 72 72 ALA HA H 5.21 0.02 1 683 72 72 ALA HB H 1.39 0.02 1 684 72 72 ALA C C 176.9 0.2 1 685 72 72 ALA CA C 51.5 0.2 1 686 72 72 ALA CB C 23 0.2 1 687 72 72 ALA N N 121.5 0.2 1 688 73 73 VAL H H 9.31 0.02 1 689 73 73 VAL HA H 4.58 0.02 1 690 73 73 VAL HB H 2.03 0.02 1 691 73 73 VAL HG1 H 0.82 0.02 2 692 73 73 VAL HG2 H 0.8 0.02 2 693 73 73 VAL C C 175.1 0.2 1 694 73 73 VAL CA C 61.8 0.2 1 695 73 73 VAL CB C 33.8 0.2 1 696 73 73 VAL CG1 C 21.3 0.2 2 697 73 73 VAL CG2 C 23.1 0.2 2 698 73 73 VAL N N 122.7 0.2 1 699 74 74 GLN H H 9.09 0.02 1 700 74 74 GLN HA H 4.71 0.02 1 701 74 74 GLN HB2 H 2.31 0.02 2 702 74 74 GLN HB3 H 2 0.02 2 703 74 74 GLN HG2 H 2.42 0.02 2 704 74 74 GLN HG3 H 2.37 0.02 2 705 74 74 GLN HE21 H 7.61 0.02 2 706 74 74 GLN HE22 H 7.01 0.02 2 707 74 74 GLN C C 175.9 0.2 1 708 74 74 GLN CA C 55.1 0.2 1 709 74 74 GLN CB C 29.7 0.2 1 710 74 74 GLN CG C 34.1 0.2 1 711 74 74 GLN N N 128.6 0.2 1 712 74 74 GLN NE2 N 113.1 0.2 1 713 75 75 THR H H 8.51 0.02 1 714 75 75 THR HA H 4.49 0.02 1 715 75 75 THR HB H 4.38 0.02 1 716 75 75 THR HG2 H 1.11 0.02 1 717 75 75 THR C C 174.7 0.2 1 718 75 75 THR CA C 62.2 0.2 1 719 75 75 THR CB C 69.8 0.2 1 720 75 75 THR CG2 C 22.1 0.2 1 721 75 75 THR N N 117.7 0.2 1 722 76 76 SER H H 8.25 0.02 1 723 76 76 SER HA H 4.54 0.02 1 724 76 76 SER HB2 H 3.97 0.02 2 725 76 76 SER HB3 H 3.97 0.02 2 726 76 76 SER HG H 5.57 0.02 1 727 76 76 SER C C 174.2 0.2 1 728 76 76 SER CA C 58.6 0.2 1 729 76 76 SER CB C 64.2 0.2 1 730 76 76 SER N N 115.3 0.2 1 731 77 77 GLN H H 8.51 0.02 1 732 77 77 GLN HA H 4.22 0.02 1 733 77 77 GLN HB2 H 2.13 0.02 2 734 77 77 GLN HB3 H 2.05 0.02 2 735 77 77 GLN HG2 H 2.42 0.02 2 736 77 77 GLN HG3 H 2.42 0.02 2 737 77 77 GLN HE21 H 7.56 0.02 2 738 77 77 GLN HE22 H 6.87 0.02 2 739 77 77 GLN C C 176.9 0.2 1 740 77 77 GLN CA C 57.3 0.2 1 741 77 77 GLN CB C 28.9 0.2 1 742 77 77 GLN CG C 34 0.2 1 743 77 77 GLN N N 120.5 0.2 1 744 77 77 GLN NE2 N 112.3 0.2 1 745 78 78 GLY H H 8.61 0.02 1 746 78 78 GLY HA2 H 4.08 0.02 2 747 78 78 GLY HA3 H 3.81 0.02 2 748 78 78 GLY C C 173.8 0.2 1 749 78 78 GLY CA C 45.5 0.2 1 750 78 78 GLY N N 110.3 0.2 1 751 79 79 VAL H H 7.4 0.02 1 752 79 79 VAL HA H 4.55 0.02 1 753 79 79 VAL HB H 2.17 0.02 1 754 79 79 VAL HG1 H 0.99 0.02 2 755 79 79 VAL HG2 H 0.9 0.02 2 756 79 79 VAL CA C 59.5 0.2 1 757 79 79 VAL CB C 32.8 0.2 1 758 79 79 VAL CG1 C 21.1 0.2 2 759 79 79 VAL CG2 C 20.5 0.2 2 760 79 79 VAL N N 119.5 0.2 1 761 80 80 PRO HA H 4.42 0.02 1 762 80 80 PRO HB2 H 2.32 0.02 2 763 80 80 PRO HB3 H 1.8 0.02 2 764 80 80 PRO HG2 H 2.05 0.02 2 765 80 80 PRO HG3 H 1.97 0.02 2 766 80 80 PRO HD2 H 3.93 0.02 2 767 80 80 PRO HD3 H 3.66 0.02 2 768 80 80 PRO C C 176.9 0.2 1 769 80 80 PRO CA C 63.3 0.2 1 770 80 80 PRO CB C 32.3 0.2 1 771 80 80 PRO CG C 27.7 0.2 1 772 80 80 PRO CD C 51.2 0.2 1 773 81 81 VAL H H 8.39 0.02 1 774 81 81 VAL HA H 4.04 0.02 1 775 81 81 VAL HB H 1.98 0.02 1 776 81 81 VAL HG1 H 0.91 0.02 2 777 81 81 VAL HG2 H 0.99 0.02 2 778 81 81 VAL C C 175.8 0.2 1 779 81 81 VAL CA C 63 0.2 1 780 81 81 VAL CB C 32.8 0.2 1 781 81 81 VAL CG1 C 21.4 0.2 2 782 81 81 VAL CG2 C 21.2 0.2 2 783 81 81 VAL N N 121.6 0.2 1 784 82 82 ARG H H 8.17 0.02 1 785 82 82 ARG HA H 4.45 0.02 1 786 82 82 ARG HB2 H 1.76 0.02 2 787 82 82 ARG HB3 H 1.68 0.02 2 788 82 82 ARG HG2 H 1.56 0.02 2 789 82 82 ARG HG3 H 1.4 0.02 2 790 82 82 ARG HD2 H 3.12 0.02 2 791 82 82 ARG HD3 H 3.12 0.02 2 792 82 82 ARG HE H 7.08 0.02 1 793 82 82 ARG C C 173.9 0.2 1 794 82 82 ARG CA C 55 0.2 1 795 82 82 ARG CB C 32.3 0.2 1 796 82 82 ARG CG C 27.3 0.2 1 797 82 82 ARG CD C 43.4 0.2 1 798 82 82 ARG N N 125.4 0.2 1 799 82 82 ARG NE N 84.5 0.2 1 800 83 83 ARG H H 8.06 0.02 1 801 83 83 ARG HA H 5.33 0.02 1 802 83 83 ARG HB2 H 1.53 0.02 2 803 83 83 ARG HB3 H 1.53 0.02 2 804 83 83 ARG HG2 H 1.37 0.02 2 805 83 83 ARG HG3 H 1.31 0.02 2 806 83 83 ARG HD2 H 2.78 0.02 2 807 83 83 ARG HD3 H 2.78 0.02 2 808 83 83 ARG HE H 6.95 0.02 1 809 83 83 ARG C C 175.6 0.2 1 810 83 83 ARG CA C 54.5 0.2 1 811 83 83 ARG CB C 33.5 0.2 1 812 83 83 ARG CG C 27.1 0.2 1 813 83 83 ARG CD C 43.6 0.2 1 814 83 83 ARG N N 121.2 0.2 1 815 83 83 ARG NE N 83.8 0.2 1 816 84 84 PHE H H 9.32 0.02 1 817 84 84 PHE HA H 4.95 0.02 1 818 84 84 PHE HB2 H 3.27 0.02 2 819 84 84 PHE HB3 H 2.59 0.02 2 820 84 84 PHE HD1 H 7.21 0.02 3 821 84 84 PHE HD2 H 7.21 0.02 3 822 84 84 PHE C C 175.2 0.2 1 823 84 84 PHE CA C 57.1 0.2 1 824 84 84 PHE CB C 44.5 0.2 1 825 84 84 PHE CD1 C 132.5 0.2 3 826 84 84 PHE CD2 C 132.5 0.2 3 827 84 84 PHE N N 118.6 0.2 1 828 85 85 GLN H H 9.66 0.02 1 829 85 85 GLN HA H 4.05 0.02 1 830 85 85 GLN HB2 H 2.14 0.02 2 831 85 85 GLN HB3 H 2.06 0.02 2 832 85 85 GLN HG2 H 2.26 0.02 2 833 85 85 GLN HG3 H 1.99 0.02 2 834 85 85 GLN HE21 H 7.38 0.02 2 835 85 85 GLN HE22 H 6.74 0.02 2 836 85 85 GLN C C 176 0.2 1 837 85 85 GLN CA C 58.4 0.2 1 838 85 85 GLN CB C 30.3 0.2 1 839 85 85 GLN CG C 35.3 0.2 1 840 85 85 GLN N N 120.8 0.2 1 841 85 85 GLN NE2 N 112.3 0.2 1 842 86 86 THR H H 7.26 0.02 1 843 86 86 THR HA H 4.81 0.02 1 844 86 86 THR HB H 4.56 0.02 1 845 86 86 THR HG2 H 1.17 0.02 1 846 86 86 THR C C 174.5 0.2 1 847 86 86 THR CA C 58.7 0.2 1 848 86 86 THR CB C 73.4 0.2 1 849 86 86 THR CG2 C 22 0.2 1 850 86 86 THR N N 103 0.2 1 851 87 87 LEU H H 9.15 0.02 1 852 87 87 LEU HA H 3.83 0.02 1 853 87 87 LEU HB2 H 1.35 0.02 2 854 87 87 LEU HB3 H 1.35 0.02 2 855 87 87 LEU HG H 1.29 0.02 1 856 87 87 LEU HD1 H 0.6 0.02 2 857 87 87 LEU HD2 H 0.08 0.02 2 858 87 87 LEU C C 178.6 0.2 1 859 87 87 LEU CA C 57.1 0.2 1 860 87 87 LEU CB C 42.4 0.2 1 861 87 87 LEU CG C 26.6 0.2 1 862 87 87 LEU CD1 C 25.9 0.2 2 863 87 87 LEU CD2 C 24.1 0.2 2 864 87 87 LEU N N 122.2 0.2 1 865 88 88 GLY H H 8.87 0.02 1 866 88 88 GLY HA2 H 4.07 0.02 2 867 88 88 GLY HA3 H 3.8 0.02 2 868 88 88 GLY C C 176.9 0.2 1 869 88 88 GLY CA C 47.4 0.2 1 870 88 88 GLY N N 105.2 0.2 1 871 89 89 GLU H H 7.67 0.02 1 872 89 89 GLU HA H 3.93 0.02 1 873 89 89 GLU HB2 H 2.22 0.02 2 874 89 89 GLU HB3 H 2.14 0.02 2 875 89 89 GLU HG2 H 2.32 0.02 2 876 89 89 GLU HG3 H 2.32 0.02 2 877 89 89 GLU C C 177.6 0.2 1 878 89 89 GLU CA C 58.9 0.2 1 879 89 89 GLU CB C 31 0.2 1 880 89 89 GLU CG C 37.3 0.2 1 881 89 89 GLU N N 122 0.2 1 882 90 90 LEU H H 6.88 0.02 1 883 90 90 LEU HA H 2.43 0.02 1 884 90 90 LEU HB2 H 1.52 0.02 2 885 90 90 LEU HB3 H 1.02 0.02 2 886 90 90 LEU HG H 1.24 0.02 1 887 90 90 LEU HD1 H 0.7 0.02 2 888 90 90 LEU HD2 H 0.46 0.02 2 889 90 90 LEU C C 177.2 0.2 1 890 90 90 LEU CA C 58.7 0.2 1 891 90 90 LEU CB C 42.1 0.2 1 892 90 90 LEU CG C 27.1 0.2 1 893 90 90 LEU CD1 C 28.2 0.2 2 894 90 90 LEU CD2 C 25.1 0.2 2 895 90 90 LEU N N 122.3 0.2 1 896 91 91 ILE H H 7.88 0.02 1 897 91 91 ILE HA H 3.11 0.02 1 898 91 91 ILE HB H 1.44 0.02 1 899 91 91 ILE HG12 H 0.8 0.02 2 900 91 91 ILE HG13 H -0.26 0.02 2 901 91 91 ILE HG2 H -0.01 0.02 1 902 91 91 ILE HD1 H -0.1 0.02 1 903 91 91 ILE C C 177.7 0.2 1 904 91 91 ILE CA C 61.4 0.2 1 905 91 91 ILE CB C 35.4 0.2 1 906 91 91 ILE CG1 C 26.6 0.2 1 907 91 91 ILE CG2 C 17.3 0.2 1 908 91 91 ILE CD1 C 9.9 0.2 1 909 91 91 ILE N N 118.8 0.2 1 910 92 92 GLY H H 7.57 0.02 1 911 92 92 GLY HA2 H 3.66 0.02 2 912 92 92 GLY HA3 H 3.66 0.02 2 913 92 92 GLY C C 176.4 0.2 1 914 92 92 GLY CA C 46.8 0.2 1 915 92 92 GLY N N 103.9 0.2 1 916 93 93 LEU H H 7.36 0.02 1 917 93 93 LEU HA H 4.08 0.02 1 918 93 93 LEU HB2 H 1.55 0.02 2 919 93 93 LEU HB3 H 1.41 0.02 2 920 93 93 LEU HG H 1.38 0.02 1 921 93 93 LEU HD1 H 0.55 0.02 2 922 93 93 LEU HD2 H 0.65 0.02 2 923 93 93 LEU C C 179.1 0.2 1 924 93 93 LEU CA C 57.4 0.2 1 925 93 93 LEU CB C 40.8 0.2 1 926 93 93 LEU CG C 27.3 0.2 1 927 93 93 LEU CD1 C 23.6 0.2 2 928 93 93 LEU CD2 C 23.5 0.2 2 929 93 93 LEU N N 123.2 0.2 1 930 94 94 TYR H H 7.38 0.02 1 931 94 94 TYR HA H 4.23 0.02 1 932 94 94 TYR HB2 H 3.05 0.02 2 933 94 94 TYR HB3 H 2.25 0.02 2 934 94 94 TYR HD1 H 6.89 0.02 3 935 94 94 TYR HD2 H 6.89 0.02 3 936 94 94 TYR HE1 H 6.54 0.02 3 937 94 94 TYR HE2 H 6.54 0.02 3 938 94 94 TYR C C 175.6 0.2 1 939 94 94 TYR CA C 60.2 0.2 1 940 94 94 TYR CB C 36.6 0.2 1 941 94 94 TYR CD1 C 132.7 0.2 3 942 94 94 TYR CD2 C 132.7 0.2 3 943 94 94 TYR CE1 C 117.3 0.2 3 944 94 94 TYR CE2 C 117.3 0.2 3 945 94 94 TYR N N 114 0.2 1 946 95 95 ALA H H 7.33 0.02 1 947 95 95 ALA HA H 4.36 0.02 1 948 95 95 ALA HB H 1.44 0.02 1 949 95 95 ALA C C 177.3 0.2 1 950 95 95 ALA CA C 53.9 0.2 1 951 95 95 ALA CB C 19 0.2 1 952 95 95 ALA N N 123.1 0.2 1 953 96 96 GLN H H 7.62 0.02 1 954 96 96 GLN HA H 4.54 0.02 1 955 96 96 GLN HB2 H 2.15 0.02 2 956 96 96 GLN HB3 H 2.04 0.02 2 957 96 96 GLN HG2 H 2.5 0.02 2 958 96 96 GLN HG3 H 2.4 0.02 2 959 96 96 GLN HE21 H 7.41 0.02 2 960 96 96 GLN HE22 H 6.85 0.02 2 961 96 96 GLN CA C 53 0.2 1 962 96 96 GLN CB C 28.6 0.2 1 963 96 96 GLN CG C 33.9 0.2 1 964 96 96 GLN N N 116.5 0.2 1 965 96 96 GLN NE2 N 112 0.2 1 966 97 97 PRO HA H 4.24 0.02 1 967 97 97 PRO HB2 H 2.25 0.02 2 968 97 97 PRO HB3 H 1.89 0.02 2 969 97 97 PRO HG2 H 1.99 0.02 2 970 97 97 PRO HG3 H 1.99 0.02 2 971 97 97 PRO HD2 H 3.77 0.02 2 972 97 97 PRO HD3 H 3.65 0.02 2 973 97 97 PRO C C 176.8 0.2 1 974 97 97 PRO CA C 62.8 0.2 1 975 97 97 PRO CB C 32.8 0.2 1 976 97 97 PRO CG C 27.3 0.2 1 977 97 97 PRO CD C 50.1 0.2 1 978 98 98 ASN H H 8.96 0.02 1 979 98 98 ASN HA H 4.48 0.02 1 980 98 98 ASN HB2 H 2.96 0.02 2 981 98 98 ASN HB3 H 2.83 0.02 2 982 98 98 ASN HD21 H 7.63 0.02 2 983 98 98 ASN HD22 H 6.91 0.02 2 984 98 98 ASN C C 175.1 0.2 1 985 98 98 ASN CA C 54.3 0.2 1 986 98 98 ASN CB C 36.9 0.2 1 987 98 98 ASN N N 114.9 0.2 1 988 98 98 ASN ND2 N 114 0.2 1 989 99 99 GLN H H 8.61 0.02 1 990 99 99 GLN HA H 4.5 0.02 1 991 99 99 GLN HB2 H 2.31 0.02 2 992 99 99 GLN HB3 H 1.77 0.02 2 993 99 99 GLN HG2 H 2.12 0.02 2 994 99 99 GLN HG3 H 2.07 0.02 2 995 99 99 GLN HE21 H 6.69 0.02 2 996 99 99 GLN HE22 H 6.6 0.02 2 997 99 99 GLN C C 176.1 0.2 1 998 99 99 GLN CA C 54.3 0.2 1 999 99 99 GLN CB C 29.6 0.2 1 1000 99 99 GLN CG C 32.6 0.2 1 1001 99 99 GLN N N 115.4 0.2 1 1002 99 99 GLN NE2 N 112.2 0.2 1 1003 100 100 GLY H H 8.46 0.02 1 1004 100 100 GLY HA2 H 4.43 0.02 2 1005 100 100 GLY HA3 H 3.58 0.02 2 1006 100 100 GLY C C 174.6 0.2 1 1007 100 100 GLY CA C 45.4 0.2 1 1008 100 100 GLY N N 107.4 0.2 1 1009 101 101 LEU H H 8.02 0.02 1 1010 101 101 LEU HA H 4.38 0.02 1 1011 101 101 LEU HB2 H 1.72 0.02 2 1012 101 101 LEU HB3 H 1.02 0.02 2 1013 101 101 LEU HG H 1.03 0.02 1 1014 101 101 LEU HD1 H -0.01 0.02 2 1015 101 101 LEU HD2 H -0.55 0.02 2 1016 101 101 LEU C C 178 0.2 1 1017 101 101 LEU CA C 52.9 0.2 1 1018 101 101 LEU CB C 42.4 0.2 1 1019 101 101 LEU CG C 27 0.2 1 1020 101 101 LEU CD1 C 24.9 0.2 2 1021 101 101 LEU CD2 C 19.7 0.2 2 1022 101 101 LEU N N 118.4 0.2 1 1023 102 102 VAL H H 7.26 0.02 1 1024 102 102 VAL HA H 3.59 0.02 1 1025 102 102 VAL HB H 1.52 0.02 1 1026 102 102 VAL HG1 H 0.52 0.02 2 1027 102 102 VAL HG2 H 0.36 0.02 2 1028 102 102 VAL C C 173.6 0.2 1 1029 102 102 VAL CA C 63.6 0.2 1 1030 102 102 VAL CB C 31.1 0.2 1 1031 102 102 VAL CG1 C 20.3 0.2 2 1032 102 102 VAL CG2 C 19.4 0.2 2 1033 102 102 VAL N N 114.7 0.2 1 1034 103 103 CYS H H 6.92 0.02 1 1035 103 103 CYS HA H 4.24 0.02 1 1036 103 103 CYS HB2 H 2.9 0.02 2 1037 103 103 CYS HB3 H 2.15 0.02 2 1038 103 103 CYS C C 170.6 0.2 1 1039 103 103 CYS CA C 56.1 0.2 1 1040 103 103 CYS CB C 29.6 0.2 1 1041 103 103 CYS N N 112.4 0.2 1 1042 104 104 ALA H H 7.84 0.02 1 1043 104 104 ALA HA H 4.21 0.02 1 1044 104 104 ALA HB H 1.02 0.02 1 1045 104 104 ALA C C 176.3 0.2 1 1046 104 104 ALA CA C 51.6 0.2 1 1047 104 104 ALA CB C 19.4 0.2 1 1048 104 104 ALA N N 119.6 0.2 1 1049 105 105 LEU H H 7.61 0.02 1 1050 105 105 LEU HA H 3.78 0.02 1 1051 105 105 LEU HB2 H 0.82 0.02 2 1052 105 105 LEU HB3 H -0.59 0.02 2 1053 105 105 LEU HG H 1.16 0.02 1 1054 105 105 LEU HD1 H 0.01 0.02 2 1055 105 105 LEU HD2 H 0.17 0.02 2 1056 105 105 LEU C C 175.4 0.2 1 1057 105 105 LEU CA C 53.6 0.2 1 1058 105 105 LEU CB C 37.4 0.2 1 1059 105 105 LEU CG C 24.8 0.2 1 1060 105 105 LEU CD1 C 27.3 0.2 2 1061 105 105 LEU CD2 C 21.9 0.2 2 1062 105 105 LEU N N 117.1 0.2 1 1063 106 106 LEU H H 8.16 0.02 1 1064 106 106 LEU HA H 4.6 0.02 1 1065 106 106 LEU HB2 H 1.63 0.02 2 1066 106 106 LEU HB3 H 1.63 0.02 2 1067 106 106 LEU HG H 1.6 0.02 1 1068 106 106 LEU HD1 H 0.98 0.02 2 1069 106 106 LEU HD2 H 0.88 0.02 2 1070 106 106 LEU C C 177.6 0.2 1 1071 106 106 LEU CA C 56.3 0.2 1 1072 106 106 LEU CB C 46 0.2 1 1073 106 106 LEU CG C 26.5 0.2 1 1074 106 106 LEU CD1 C 24.8 0.2 2 1075 106 106 LEU CD2 C 23.6 0.2 2 1076 106 106 LEU N N 124.7 0.2 1 1077 107 107 LEU H H 7.93 0.02 1 1078 107 107 LEU HA H 5.11 0.02 1 1079 107 107 LEU HB2 H 1.59 0.02 2 1080 107 107 LEU HB3 H 1.59 0.02 2 1081 107 107 LEU HG H 1.44 0.02 1 1082 107 107 LEU HD1 H 0.89 0.02 2 1083 107 107 LEU HD2 H 0.92 0.02 2 1084 107 107 LEU CA C 51.7 0.2 1 1085 107 107 LEU CB C 44.6 0.2 1 1086 107 107 LEU CG C 26.6 0.2 1 1087 107 107 LEU CD1 C 26 0.2 2 1088 107 107 LEU CD2 C 24.1 0.2 2 1089 107 107 LEU N N 121.4 0.2 1 1090 108 108 PRO HA H 3.43 0.02 1 1091 108 108 PRO HB2 H 1.91 0.02 2 1092 108 108 PRO HB3 H 1.91 0.02 2 1093 108 108 PRO HG2 H 2.21 0.02 2 1094 108 108 PRO HG3 H 2.13 0.02 2 1095 108 108 PRO HD2 H 3.96 0.02 2 1096 108 108 PRO HD3 H 3.77 0.02 2 1097 108 108 PRO C C 176.5 0.2 1 1098 108 108 PRO CA C 62.4 0.2 1 1099 108 108 PRO CB C 32.8 0.2 1 1100 108 108 PRO CG C 27.1 0.2 1 1101 108 108 PRO CD C 50.8 0.2 1 1102 109 109 VAL H H 8.26 0.02 1 1103 109 109 VAL HA H 4.04 0.02 1 1104 109 109 VAL HB H 1.79 0.02 1 1105 109 109 VAL HG1 H 0.82 0.02 2 1106 109 109 VAL HG2 H 0.82 0.02 2 1107 109 109 VAL CA C 63.5 0.2 1 1108 109 109 VAL CB C 34 0.2 1 1109 109 109 VAL CG1 C 22.3 0.2 2 1110 109 109 VAL CG2 C 22.5 0.2 2 1111 109 109 VAL N N 128.6 0.2 1 stop_ save_