data_16911 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical Shift Assignments from PfEMP1: Structured Core ; _BMRB_accession_number 16911 _BMRB_flat_file_name bmr16911.str _Entry_type original _Submission_date 2010-04-30 _Accession_date 2010-04-30 _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 Vakonakis Ioannis . . 2 Erat Michele C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 528 "13C chemical shifts" 364 "15N chemical shifts" 95 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-03-13 update BMRB 'update entry citation' 2012-01-18 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 17999 'Chemical Shift Assignments from PfEMP1: Full-length' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural Analysis of the Plasmodium falciparum Erythrocyte Membrane Protein 1 (PfEMP1) Intracellular Domain Reveals a Conserved Interaction Epitope.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22249178 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mayer Christina . . 2 Slater Leanne . . 3 Erat Michele C. . 4 Konrat Robert . . 5 Vakonakis Ioannis . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 287 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7182 _Page_last 7189 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name VARC244 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label VARC244 $VARC244 stop_ _System_molecular_weight 9707.9 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'Structured Core of PfEMP1 cytoplasmic domain' save_ ######################## # Monomeric polymers # ######################## save_VARC244 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common VARC244 _Molecular_mass 9707.9 _Mol_thiol_state 'all free' loop_ _Biological_function 'P. falciparum erythrocyte cytoadherence protein' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 81 _Mol_residue_sequence ; GPLGSMNKFTDDEWNQLKQD FISGILENEQKDLVAKLTNS DPIMNQLDLLHKWLDRHRDM CEKWKSKEDILHKLNEQWNK D ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 LEU 4 GLY 5 SER 6 MET 7 ASN 8 LYS 9 PHE 10 THR 11 ASP 12 ASP 13 GLU 14 TRP 15 ASN 16 GLN 17 LEU 18 LYS 19 GLN 20 ASP 21 PHE 22 ILE 23 SER 24 GLY 25 ILE 26 LEU 27 GLU 28 ASN 29 GLU 30 GLN 31 LYS 32 ASP 33 LEU 34 VAL 35 ALA 36 LYS 37 LEU 38 THR 39 ASN 40 SER 41 ASP 42 PRO 43 ILE 44 MET 45 ASN 46 GLN 47 LEU 48 ASP 49 LEU 50 LEU 51 HIS 52 LYS 53 TRP 54 LEU 55 ASP 56 ARG 57 HIS 58 ARG 59 ASP 60 MET 61 CYS 62 GLU 63 LYS 64 TRP 65 LYS 66 SER 67 LYS 68 GLU 69 ASP 70 ILE 71 LEU 72 HIS 73 LYS 74 LEU 75 ASN 76 GLU 77 GLN 78 TRP 79 ASN 80 LYS 81 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 2LKL "Structure Of The Core Intracellular Domain Of Pfemp1" 100.00 81 100.00 100.00 5.77e-50 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $VARC244 'Plasmodium falciparum' 5833 Eukaryota . Plasmodium falciparum 3D7 var 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 $VARC244 'recombinant technology' . Escherichia coli 'BL21 (DE3)' pET16b 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 $VARC244 1 mM '[U-100% 15N]' H2O 95 % 'natural abundance' D2O 5 % [U-2H] DTT 1 mM 'natural abundance' DSS 0.1 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $VARC244 1 mM '[U-13C; U-15N]' H2O 95 % 'natural abundance' D2O 5 % [U-2H] DTT 1 mM 'natural abundance' DSS 0.1 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $VARC244 1 mM '[U-13C; U-15N]' D2O 100 % [U-2H] DTT 1 mM 'natural abundance' DSS 0.1 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version '2.4 Rev 2006.095.11.35' loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_PIPP _Saveframe_category software _Name PIPP _Version 4.3.7 loop_ _Vendor _Address _Electronic_address Garrett . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_Omega_Spectrometer_Operating_Software _Saveframe_category software _Name 'Omega Spectrometer Operating Software' _Version 'Beta 6.03b2' loop_ _Vendor _Address _Electronic_address GE/Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer home-built _Model OMEGA _Field_strength 600 _Details 'Oxford supercon magnets, home built consoles controlled by GE omega computers' save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer home-built _Model OMEGA _Field_strength 500 _Details 'Oxford supercon magnets, home built consoles controlled by GE omega computers' save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer home-built _Model OMEGA _Field_strength 950 _Details 'Oxford supercon magnets, home built consoles controlled by GE omega computers' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_2 save_ save_3D_HCCH-COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_3 save_ save_3D_HNHB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_1 save_ save_3D_HNHA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_4D_13C-13C_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C-13C NOESY' _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 'ionic strength' 0.07 . M pH 7 . 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 $NMRPipe $PIPP $Omega_Spectrometer_Operating_Software stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCACB' '3D H(CCO)NH' '3D HCCH-COSY' '3D HBHA(CO)NH' '4D 13C-13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample_3 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name VARC244 _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 2 PRO HA H 4.47 0.02 1 2 2 2 PRO HB2 H 1.94 0.02 1 3 2 2 PRO HB3 H 2.31 0.02 1 4 2 2 PRO HD2 H 3.55 0.02 2 5 2 2 PRO HD3 H 3.55 0.02 2 6 2 2 PRO HG2 H 2.00 0.02 2 7 2 2 PRO HG3 H 2.00 0.02 2 8 2 2 PRO C C 177.09 0.10 1 9 2 2 PRO CA C 63.16 0.10 1 10 2 2 PRO CB C 32.33 0.10 1 11 2 2 PRO CD C 49.65 0.10 1 12 2 2 PRO CG C 27.07 0.10 1 13 3 3 LEU H H 8.51 0.02 1 14 3 3 LEU HA H 4.36 0.02 1 15 3 3 LEU HB2 H 1.61 0.02 1 16 3 3 LEU HB3 H 1.67 0.02 1 17 3 3 LEU HD1 H 0.93 0.02 1 18 3 3 LEU HD2 H 0.89 0.02 1 19 3 3 LEU HG H 1.66 0.02 1 20 3 3 LEU C C 177.97 0.10 1 21 3 3 LEU CA C 55.45 0.10 1 22 3 3 LEU CB C 42.28 0.10 1 23 3 3 LEU CD1 C 24.91 0.10 1 24 3 3 LEU CD2 C 23.55 0.10 1 25 3 3 LEU CG C 27.06 0.10 1 26 3 3 LEU N N 122.31 0.10 1 27 4 4 GLY H H 8.41 0.02 1 28 4 4 GLY HA2 H 3.98 0.02 2 29 4 4 GLY HA3 H 3.98 0.02 2 30 4 4 GLY CA C 45.34 0.10 1 31 4 4 GLY N N 109.87 0.10 1 32 5 5 SER H H 8.20 0.02 1 33 5 5 SER HA H 4.43 0.02 1 34 5 5 SER HB2 H 3.86 0.02 2 35 5 5 SER HB3 H 3.86 0.02 2 36 5 5 SER CA C 58.38 0.10 1 37 5 5 SER CB C 63.92 0.10 1 38 5 5 SER N N 115.59 0.10 1 39 6 6 MET H H 8.41 0.02 1 40 6 6 MET HA H 4.47 0.02 1 41 6 6 MET HB2 H 1.99 0.02 2 42 6 6 MET HB3 H 1.99 0.02 2 43 6 6 MET HE H 2.08 0.02 1 44 6 6 MET HG2 H 2.50 0.02 1 45 6 6 MET HG3 H 2.58 0.02 1 46 6 6 MET CA C 55.60 0.10 1 47 6 6 MET CB C 32.77 0.10 1 48 6 6 MET CE C 17.21 0.10 1 49 6 6 MET CG C 32.07 0.10 1 50 6 6 MET N N 121.60 0.10 1 51 7 7 ASN H H 8.36 0.02 1 52 7 7 ASN HA H 4.65 0.02 1 53 7 7 ASN HB2 H 2.64 0.02 1 54 7 7 ASN HB3 H 2.79 0.02 1 55 7 7 ASN HD21 H 7.56 0.02 1 56 7 7 ASN HD22 H 6.85 0.02 1 57 7 7 ASN C C 174.07 0.10 1 58 7 7 ASN CA C 53.27 0.10 1 59 7 7 ASN CB C 39.28 0.10 1 60 7 7 ASN N N 119.57 0.10 1 61 7 7 ASN ND2 N 112.96 0.10 1 62 8 8 LYS H H 7.97 0.02 1 63 8 8 LYS HA H 4.18 0.02 1 64 8 8 LYS HB2 H 1.58 0.02 1 65 8 8 LYS HB3 H 1.71 0.02 1 66 8 8 LYS HD2 H 1.59 0.02 2 67 8 8 LYS HD3 H 1.59 0.02 2 68 8 8 LYS HE2 H 2.93 0.02 2 69 8 8 LYS HE3 H 2.93 0.02 2 70 8 8 LYS HG2 H 1.26 0.02 1 71 8 8 LYS HG3 H 1.30 0.02 1 72 8 8 LYS C C 176.67 0.10 1 73 8 8 LYS CA C 55.66 0.10 1 74 8 8 LYS CB C 33.81 0.10 1 75 8 8 LYS CD C 28.77 0.10 1 76 8 8 LYS CE C 42.02 0.10 1 77 8 8 LYS CG C 24.40 0.10 1 78 8 8 LYS N N 119.64 0.10 1 79 9 9 PHE H H 8.78 0.02 1 80 9 9 PHE HA H 5.06 0.02 1 81 9 9 PHE HB2 H 2.95 0.02 1 82 9 9 PHE HB3 H 3.54 0.02 1 83 9 9 PHE HD1 H 7.36 0.02 1 84 9 9 PHE HD2 H 7.36 0.02 1 85 9 9 PHE C C 178.62 0.10 1 86 9 9 PHE CA C 57.01 0.10 1 87 9 9 PHE CB C 40.31 0.10 1 88 9 9 PHE CD1 C 131.66 0.10 1 89 9 9 PHE CD2 C 131.66 0.10 1 90 9 9 PHE N N 121.35 0.10 1 91 10 10 THR H H 9.21 0.02 1 92 10 10 THR HA H 4.52 0.02 1 93 10 10 THR HB H 4.81 0.02 1 94 10 10 THR HG2 H 1.42 0.02 1 95 10 10 THR C C 175.68 0.10 1 96 10 10 THR CA C 61.36 0.10 1 97 10 10 THR CB C 70.66 0.10 1 98 10 10 THR CG2 C 22.02 0.10 1 99 10 10 THR N N 114.98 0.10 1 100 11 11 ASP H H 9.16 0.02 1 101 11 11 ASP HA H 4.57 0.02 1 102 11 11 ASP HB2 H 2.76 0.02 1 103 11 11 ASP HB3 H 2.86 0.02 1 104 11 11 ASP C C 178.68 0.10 1 105 11 11 ASP CA C 58.43 0.10 1 106 11 11 ASP CB C 39.41 0.10 1 107 11 11 ASP N N 122.26 0.10 1 108 12 12 ASP H H 8.49 0.02 1 109 12 12 ASP HA H 4.55 0.02 1 110 12 12 ASP HB2 H 2.63 0.02 1 111 12 12 ASP HB3 H 2.67 0.02 1 112 12 12 ASP C C 179.14 0.10 1 113 12 12 ASP CA C 57.56 0.10 1 114 12 12 ASP CB C 40.71 0.10 1 115 12 12 ASP N N 118.86 0.10 1 116 13 13 GLU H H 7.96 0.02 1 117 13 13 GLU HA H 4.03 0.02 1 118 13 13 GLU HB2 H 2.52 0.02 1 119 13 13 GLU HB3 H 2.05 0.02 1 120 13 13 GLU HG2 H 2.32 0.02 1 121 13 13 GLU HG3 H 2.45 0.02 1 122 13 13 GLU C C 179.96 0.10 1 123 13 13 GLU CA C 59.16 0.10 1 124 13 13 GLU CB C 30.53 0.10 1 125 13 13 GLU CG C 37.16 0.10 1 126 13 13 GLU N N 121.47 0.10 1 127 14 14 TRP H H 8.93 0.02 1 128 14 14 TRP HA H 4.61 0.02 1 129 14 14 TRP HB2 H 3.27 0.02 1 130 14 14 TRP HB3 H 3.41 0.02 1 131 14 14 TRP HD1 H 7.34 0.02 1 132 14 14 TRP HE1 H 10.18 0.02 1 133 14 14 TRP HE3 H 7.07 0.02 1 134 14 14 TRP HH2 H 6.94 0.02 1 135 14 14 TRP HZ2 H 7.39 0.02 1 136 14 14 TRP HZ3 H 6.88 0.02 1 137 14 14 TRP C C 176.68 0.10 1 138 14 14 TRP CA C 58.75 0.10 1 139 14 14 TRP CB C 30.20 0.10 1 140 14 14 TRP CD1 C 126.85 0.10 1 141 14 14 TRP CE3 C 121.62 0.10 1 142 14 14 TRP CH2 C 123.61 0.10 1 143 14 14 TRP CZ2 C 114.43 0.10 1 144 14 14 TRP CZ3 C 121.70 0.10 1 145 14 14 TRP N N 121.60 0.10 1 146 14 14 TRP NE1 N 126.62 0.10 1 147 15 15 ASN H H 8.65 0.02 1 148 15 15 ASN HA H 4.11 0.02 1 149 15 15 ASN HB2 H 2.99 0.02 1 150 15 15 ASN HB3 H 2.82 0.02 1 151 15 15 ASN HD21 H 7.76 0.02 1 152 15 15 ASN HD22 H 7.01 0.02 1 153 15 15 ASN C C 178.50 0.10 1 154 15 15 ASN CA C 56.55 0.10 1 155 15 15 ASN CB C 37.77 0.10 1 156 15 15 ASN N N 116.89 0.10 1 157 15 15 ASN ND2 N 112.33 0.10 1 158 16 16 GLN H H 7.81 0.02 1 159 16 16 GLN HA H 3.93 0.02 1 160 16 16 GLN HB2 H 2.15 0.02 2 161 16 16 GLN HB3 H 2.15 0.02 2 162 16 16 GLN HE21 H 7.63 0.02 1 163 16 16 GLN HE22 H 6.83 0.02 1 164 16 16 GLN HG2 H 2.40 0.02 2 165 16 16 GLN HG3 H 2.40 0.02 2 166 16 16 GLN C C 177.25 0.10 1 167 16 16 GLN CA C 58.71 0.10 1 168 16 16 GLN CB C 28.36 0.10 1 169 16 16 GLN CG C 33.90 0.10 1 170 16 16 GLN N N 119.76 0.10 1 171 16 16 GLN NE2 N 115.05 0.10 1 172 17 17 LEU H H 7.76 0.02 1 173 17 17 LEU HA H 4.04 0.02 1 174 17 17 LEU HB2 H 1.36 0.02 1 175 17 17 LEU HB3 H 1.71 0.02 1 176 17 17 LEU HD1 H 0.82 0.02 1 177 17 17 LEU HD2 H 0.78 0.02 1 178 17 17 LEU HG H 1.60 0.02 1 179 17 17 LEU C C 179.40 0.10 1 180 17 17 LEU CA C 58.38 0.10 1 181 17 17 LEU CB C 41.59 0.10 1 182 17 17 LEU CD1 C 24.44 0.10 1 183 17 17 LEU CD2 C 25.75 0.10 1 184 17 17 LEU CG C 27.79 0.10 1 185 17 17 LEU N N 122.53 0.10 1 186 18 18 LYS H H 8.04 0.02 1 187 18 18 LYS HA H 3.36 0.02 1 188 18 18 LYS HB2 H 1.94 0.02 1 189 18 18 LYS HB3 H 0.98 0.02 1 190 18 18 LYS HD2 H 1.93 0.02 2 191 18 18 LYS HD3 H 1.93 0.02 2 192 18 18 LYS HE2 H 2.50 0.02 1 193 18 18 LYS HE3 H 2.98 0.02 1 194 18 18 LYS HG2 H 0.26 0.02 2 195 18 18 LYS HG3 H 0.26 0.02 2 196 18 18 LYS C C 178.38 0.10 1 197 18 18 LYS CA C 61.63 0.10 1 198 18 18 LYS CB C 32.11 0.10 1 199 18 18 LYS CD C 32.05 0.10 1 200 18 18 LYS CE C 41.40 0.10 1 201 18 18 LYS CG C 24.57 0.10 1 202 18 18 LYS N N 116.12 0.10 1 203 19 19 GLN H H 7.70 0.02 1 204 19 19 GLN HA H 3.85 0.02 1 205 19 19 GLN HB2 H 2.16 0.02 2 206 19 19 GLN HB3 H 2.16 0.02 2 207 19 19 GLN HE21 H 7.55 0.02 1 208 19 19 GLN HE22 H 6.86 0.02 1 209 19 19 GLN HG2 H 2.46 0.02 2 210 19 19 GLN HG3 H 2.46 0.02 2 211 19 19 GLN C C 178.72 0.10 1 212 19 19 GLN CA C 58.80 0.10 1 213 19 19 GLN CB C 27.85 0.10 1 214 19 19 GLN CG C 33.69 0.10 1 215 19 19 GLN N N 117.08 0.10 1 216 19 19 GLN NE2 N 112.32 0.10 1 217 20 20 ASP H H 8.30 0.02 1 218 20 20 ASP HA H 4.34 0.02 1 219 20 20 ASP HB2 H 2.95 0.02 1 220 20 20 ASP HB3 H 2.57 0.02 1 221 20 20 ASP C C 179.31 0.10 1 222 20 20 ASP CA C 57.59 0.10 1 223 20 20 ASP CB C 40.20 0.10 1 224 20 20 ASP N N 121.97 0.10 1 225 21 21 PHE H H 8.50 0.02 1 226 21 21 PHE HA H 3.99 0.02 1 227 21 21 PHE HB2 H 3.08 0.02 1 228 21 21 PHE HB3 H 2.79 0.02 1 229 21 21 PHE HD1 H 6.88 0.02 1 230 21 21 PHE HD2 H 6.88 0.02 1 231 21 21 PHE HE1 H 6.60 0.02 1 232 21 21 PHE HE2 H 6.60 0.02 1 233 21 21 PHE HZ H 6.41 0.02 1 234 21 21 PHE C C 177.90 0.10 1 235 21 21 PHE CA C 61.60 0.10 1 236 21 21 PHE CB C 38.69 0.10 1 237 21 21 PHE CD1 C 131.72 0.10 1 238 21 21 PHE CD2 C 131.72 0.10 1 239 21 21 PHE CE1 C 131.26 0.10 1 240 21 21 PHE CE2 C 131.26 0.10 1 241 21 21 PHE CZ C 130.53 0.10 1 242 21 21 PHE N N 122.51 0.10 1 243 22 22 ILE H H 8.79 0.02 1 244 22 22 ILE HA H 3.11 0.02 1 245 22 22 ILE HB H 1.74 0.02 1 246 22 22 ILE HD1 H 0.31 0.02 1 247 22 22 ILE HG12 H 0.69 0.02 1 248 22 22 ILE HG13 H 1.82 0.02 1 249 22 22 ILE HG2 H 0.76 0.02 1 250 22 22 ILE C C 177.33 0.10 1 251 22 22 ILE CA C 65.91 0.10 1 252 22 22 ILE CB C 38.30 0.10 1 253 22 22 ILE CD1 C 13.00 0.10 1 254 22 22 ILE CG1 C 30.82 0.10 1 255 22 22 ILE CG2 C 17.11 0.10 1 256 22 22 ILE N N 121.04 0.10 1 257 23 23 SER H H 8.43 0.02 1 258 23 23 SER HA H 4.02 0.02 1 259 23 23 SER HB2 H 3.90 0.02 2 260 23 23 SER HB3 H 3.90 0.02 2 261 23 23 SER C C 176.58 0.10 1 262 23 23 SER CA C 61.87 0.10 1 263 23 23 SER CB C 62.83 0.10 1 264 23 23 SER N N 114.24 0.10 1 265 24 24 GLY H H 7.33 0.02 1 266 24 24 GLY HA2 H 3.67 0.02 1 267 24 24 GLY HA3 H 3.83 0.02 1 268 24 24 GLY C C 175.59 0.10 1 269 24 24 GLY CA C 46.55 0.10 1 270 24 24 GLY N N 106.64 0.10 1 271 25 25 ILE H H 7.30 0.02 1 272 25 25 ILE HA H 3.77 0.02 1 273 25 25 ILE HB H 1.48 0.02 1 274 25 25 ILE HD1 H -0.17 0.02 1 275 25 25 ILE HG2 H 0.46 0.02 1 276 25 25 ILE HG12 H 0.46 0.02 1 277 25 25 ILE HG13 H 0.46 0.02 1 278 25 25 ILE C C 178.20 0.10 1 279 25 25 ILE CA C 61.79 0.10 1 280 25 25 ILE CB C 36.82 0.10 1 281 25 25 ILE CD1 C 10.59 0.10 1 282 25 25 ILE CG1 C 27.23 0.10 1 283 25 25 ILE CG2 C 17.87 0.10 1 284 25 25 ILE N N 120.79 0.10 1 285 26 26 LEU H H 8.00 0.02 1 286 26 26 LEU HA H 4.08 0.02 1 287 26 26 LEU HB2 H 1.47 0.02 1 288 26 26 LEU HB3 H 1.70 0.02 1 289 26 26 LEU HD1 H 0.72 0.02 1 290 26 26 LEU HD2 H 0.76 0.02 1 291 26 26 LEU HG H 1.67 0.02 1 292 26 26 LEU C C 178.76 0.10 1 293 26 26 LEU CA C 56.55 0.10 1 294 26 26 LEU CB C 41.45 0.10 1 295 26 26 LEU CD1 C 22.54 0.10 1 296 26 26 LEU CD2 C 25.61 0.10 1 297 26 26 LEU CG C 26.68 0.10 1 298 26 26 LEU N N 119.60 0.10 1 299 27 27 GLU H H 7.75 0.02 1 300 27 27 GLU HA H 4.16 0.02 1 301 27 27 GLU HB2 H 2.03 0.02 2 302 27 27 GLU HB3 H 2.03 0.02 2 303 27 27 GLU HG2 H 2.24 0.02 1 304 27 27 GLU HG3 H 2.31 0.02 1 305 27 27 GLU C C 177.19 0.10 1 306 27 27 GLU CA C 57.70 0.10 1 307 27 27 GLU CB C 29.76 0.10 1 308 27 27 GLU CG C 36.23 0.10 1 309 27 27 GLU N N 118.24 0.10 1 310 28 28 ASN H H 7.76 0.02 1 311 28 28 ASN HA H 4.63 0.02 1 312 28 28 ASN HB2 H 2.80 0.02 2 313 28 28 ASN HB3 H 2.80 0.02 2 314 28 28 ASN HD21 H 7.60 0.02 1 315 28 28 ASN HD22 H 6.92 0.02 1 316 28 28 ASN C C 175.75 0.10 1 317 28 28 ASN CA C 54.07 0.10 1 318 28 28 ASN CB C 39.34 0.10 1 319 28 28 ASN N N 117.29 0.10 1 320 28 28 ASN ND2 N 113.46 0.10 1 321 29 29 GLU H H 8.33 0.02 1 322 29 29 GLU HA H 4.21 0.02 1 323 29 29 GLU HB2 H 2.02 0.02 1 324 29 29 GLU HB3 H 2.13 0.02 1 325 29 29 GLU HG2 H 2.25 0.02 1 326 29 29 GLU HG3 H 2.32 0.02 1 327 29 29 GLU C C 177.17 0.10 1 328 29 29 GLU CA C 57.68 0.10 1 329 29 29 GLU CB C 29.94 0.10 1 330 29 29 GLU CG C 36.52 0.10 1 331 29 29 GLU N N 120.51 0.10 1 332 30 30 GLN H H 8.30 0.02 1 333 30 30 GLN HA H 4.27 0.02 1 334 30 30 GLN HB2 H 2.07 0.02 1 335 30 30 GLN HB3 H 2.18 0.02 1 336 30 30 GLN HE21 H 7.56 0.02 1 337 30 30 GLN HE22 H 6.84 0.02 1 338 30 30 GLN HG2 H 2.41 0.02 2 339 30 30 GLN HG3 H 2.41 0.02 2 340 30 30 GLN C C 176.74 0.10 1 341 30 30 GLN CA C 56.61 0.10 1 342 30 30 GLN CB C 28.79 0.10 1 343 30 30 GLN CG C 34.03 0.10 1 344 30 30 GLN N N 119.92 0.10 1 345 30 30 GLN NE2 N 112.44 0.10 1 346 31 31 LYS H H 8.13 0.02 1 347 31 31 LYS HA H 4.17 0.02 1 348 31 31 LYS HB2 H 1.83 0.02 2 349 31 31 LYS HB3 H 1.83 0.02 2 350 31 31 LYS HD2 H 1.65 0.02 2 351 31 31 LYS HD3 H 1.65 0.02 2 352 31 31 LYS HE2 H 2.96 0.02 2 353 31 31 LYS HE3 H 2.96 0.02 2 354 31 31 LYS HG2 H 1.43 0.02 2 355 31 31 LYS HG3 H 1.43 0.02 2 356 31 31 LYS C C 176.98 0.10 1 357 31 31 LYS CA C 57.63 0.10 1 358 31 31 LYS CB C 32.73 0.10 1 359 31 31 LYS CD C 29.10 0.10 1 360 31 31 LYS CE C 42.20 0.10 1 361 31 31 LYS CG C 24.73 0.10 1 362 31 31 LYS N N 120.76 0.10 1 363 32 32 ASP H H 8.25 0.02 1 364 32 32 ASP HA H 4.58 0.02 1 365 32 32 ASP HB2 H 2.65 0.02 2 366 32 32 ASP HB3 H 2.65 0.02 2 367 32 32 ASP C C 176.86 0.10 1 368 32 32 ASP CA C 55.06 0.10 1 369 32 32 ASP CB C 40.76 0.10 1 370 32 32 ASP N N 119.47 0.10 1 371 33 33 LEU H H 7.97 0.02 1 372 33 33 LEU HA H 4.21 0.02 1 373 33 33 LEU HB2 H 1.72 0.02 1 374 33 33 LEU HB3 H 1.59 0.02 1 375 33 33 LEU HD1 H 0.90 0.02 1 376 33 33 LEU HD2 H 0.83 0.02 1 377 33 33 LEU HG H 1.64 0.02 1 378 33 33 LEU C C 178.27 0.10 1 379 33 33 LEU CA C 56.82 0.10 1 380 33 33 LEU CB C 42.17 0.10 1 381 33 33 LEU CD1 C 25.08 0.10 1 382 33 33 LEU CD2 C 23.90 0.10 1 383 33 33 LEU CG C 27.02 0.10 1 384 33 33 LEU N N 121.47 0.10 1 385 34 34 VAL H H 7.94 0.02 1 386 34 34 VAL HA H 3.88 0.02 1 387 34 34 VAL HB H 2.14 0.02 1 388 34 34 VAL HG1 H 1.00 0.02 1 389 34 34 VAL HG2 H 0.94 0.02 1 390 34 34 VAL C C 177.13 0.10 1 391 34 34 VAL CA C 64.23 0.10 1 392 34 34 VAL CB C 32.02 0.10 1 393 34 34 VAL CG1 C 21.75 0.10 1 394 34 34 VAL CG2 C 21.32 0.10 1 395 34 34 VAL N N 118.26 0.10 1 396 35 35 ALA H H 7.96 0.02 1 397 35 35 ALA HA H 4.21 0.02 1 398 35 35 ALA HB H 1.42 0.02 1 399 35 35 ALA C C 178.53 0.10 1 400 35 35 ALA CA C 53.66 0.10 1 401 35 35 ALA CB C 18.73 0.10 1 402 35 35 ALA N N 124.25 0.10 1 403 36 36 LYS H H 7.86 0.02 1 404 36 36 LYS HA H 4.20 0.02 1 405 36 36 LYS HB2 H 1.75 0.02 2 406 36 36 LYS HB3 H 1.75 0.02 2 407 36 36 LYS HD2 H 1.40 0.02 2 408 36 36 LYS HD3 H 1.40 0.02 2 409 36 36 LYS HE2 H 2.69 0.02 2 410 36 36 LYS HE3 H 2.69 0.02 2 411 36 36 LYS HG2 H 1.28 0.02 1 412 36 36 LYS HG3 H 1.36 0.02 1 413 36 36 LYS C C 177.33 0.10 1 414 36 36 LYS CA C 57.23 0.10 1 415 36 36 LYS CB C 32.89 0.10 1 416 36 36 LYS CD C 28.97 0.10 1 417 36 36 LYS CE C 42.01 0.10 1 418 36 36 LYS CG C 24.82 0.10 1 419 36 36 LYS N N 117.75 0.10 1 420 37 37 LEU H H 8.00 0.02 1 421 37 37 LEU HA H 4.41 0.02 1 422 37 37 LEU HB2 H 1.61 0.02 1 423 37 37 LEU HB3 H 1.78 0.02 1 424 37 37 LEU HD1 H 0.87 0.02 1 425 37 37 LEU HD2 H 0.92 0.02 1 426 37 37 LEU HG H 1.72 0.02 1 427 37 37 LEU C C 177.68 0.10 1 428 37 37 LEU CA C 55.45 0.10 1 429 37 37 LEU CB C 42.35 0.10 1 430 37 37 LEU CD1 C 23.23 0.10 1 431 37 37 LEU CD2 C 25.46 0.10 1 432 37 37 LEU CG C 26.93 0.10 1 433 37 37 LEU N N 120.05 0.10 1 434 38 38 THR H H 8.01 0.02 1 435 38 38 THR HA H 4.32 0.02 1 436 38 38 THR HB H 4.29 0.02 1 437 38 38 THR HG2 H 1.22 0.02 1 438 38 38 THR C C 174.51 0.10 1 439 38 38 THR CA C 62.32 0.10 1 440 38 38 THR CB C 69.87 0.10 1 441 38 38 THR CG2 C 21.56 0.10 1 442 38 38 THR N N 113.00 0.10 1 443 39 39 ASN H H 8.34 0.02 1 444 39 39 ASN HA H 4.72 0.02 1 445 39 39 ASN HB2 H 2.86 0.02 2 446 39 39 ASN HB3 H 2.86 0.02 2 447 39 39 ASN HD21 H 7.61 0.02 1 448 39 39 ASN HD22 H 6.93 0.02 1 449 39 39 ASN CA C 53.75 0.10 1 450 39 39 ASN CB C 38.96 0.10 1 451 39 39 ASN N N 120.23 0.10 1 452 39 39 ASN ND2 N 112.84 0.10 1 453 40 40 SER H H 8.16 0.02 1 454 40 40 SER HA H 4.43 0.02 1 455 40 40 SER HB2 H 3.88 0.02 2 456 40 40 SER HB3 H 3.88 0.02 2 457 40 40 SER C C 173.94 0.10 1 458 40 40 SER CA C 58.60 0.10 1 459 40 40 SER CB C 63.90 0.10 1 460 40 40 SER N N 114.84 0.10 1 461 41 41 ASP H H 8.11 0.02 1 462 41 41 ASP HA H 4.89 0.02 1 463 41 41 ASP HB2 H 2.60 0.02 1 464 41 41 ASP HB3 H 2.78 0.02 1 465 41 41 ASP CA C 52.94 0.10 1 466 41 41 ASP CB C 41.66 0.10 1 467 41 41 ASP N N 123.39 0.10 1 468 42 42 PRO HA H 4.47 0.02 1 469 42 42 PRO HB2 H 1.98 0.02 1 470 42 42 PRO HB3 H 2.35 0.02 1 471 42 42 PRO HD2 H 3.81 0.02 1 472 42 42 PRO HD3 H 3.88 0.02 1 473 42 42 PRO HG2 H 2.04 0.02 2 474 42 42 PRO HG3 H 2.04 0.02 2 475 42 42 PRO C C 177.75 0.10 1 476 42 42 PRO CA C 63.99 0.10 1 477 42 42 PRO CB C 32.21 0.10 1 478 42 42 PRO CD C 50.83 0.10 1 479 42 42 PRO CG C 27.41 0.10 1 480 43 43 ILE H H 8.38 0.02 1 481 43 43 ILE HA H 4.12 0.02 1 482 43 43 ILE HB H 1.97 0.02 1 483 43 43 ILE HD1 H 0.88 0.02 1 484 43 43 ILE HG12 H 1.28 0.02 1 485 43 43 ILE HG13 H 1.48 0.02 1 486 43 43 ILE HG2 H 0.90 0.02 1 487 43 43 ILE C C 176.96 0.10 1 488 43 43 ILE CA C 62.04 0.10 1 489 43 43 ILE CB C 38.14 0.10 1 490 43 43 ILE CD1 C 12.98 0.10 1 491 43 43 ILE CG1 C 28.13 0.10 1 492 43 43 ILE CG2 C 17.86 0.10 1 493 43 43 ILE N N 119.91 0.10 1 494 44 44 MET H H 8.14 0.02 1 495 44 44 MET HA H 4.43 0.02 1 496 44 44 MET HB2 H 2.08 0.02 2 497 44 44 MET HB3 H 2.08 0.02 2 498 44 44 MET HE H 2.10 0.02 1 499 44 44 MET HG2 H 2.58 0.02 1 500 44 44 MET HG3 H 2.67 0.02 1 501 44 44 MET C C 176.50 0.10 1 502 44 44 MET CA C 56.65 0.10 1 503 44 44 MET CB C 32.76 0.10 1 504 44 44 MET CE C 17.19 0.10 1 505 44 44 MET CG C 32.41 0.10 1 506 44 44 MET N N 120.75 0.10 1 507 45 45 ASN H H 8.35 0.02 1 508 45 45 ASN HA H 4.75 0.02 1 509 45 45 ASN HB2 H 2.95 0.02 2 510 45 45 ASN HB3 H 2.95 0.02 2 511 45 45 ASN HD21 H 7.18 0.02 1 512 45 45 ASN HD22 H 6.94 0.02 1 513 45 45 ASN C C 176.05 0.10 1 514 45 45 ASN CA C 53.74 0.10 1 515 45 45 ASN CB C 38.96 0.10 1 516 45 45 ASN N N 119.07 0.10 1 517 45 45 ASN ND2 N 112.79 0.10 1 518 46 46 GLN H H 8.42 0.02 1 519 46 46 GLN HA H 4.22 0.02 1 520 46 46 GLN HB2 H 2.14 0.02 2 521 46 46 GLN HB3 H 2.14 0.02 2 522 46 46 GLN HE21 H 7.36 0.02 1 523 46 46 GLN HE22 H 6.89 0.02 1 524 46 46 GLN HG2 H 2.39 0.02 2 525 46 46 GLN HG3 H 2.39 0.02 2 526 46 46 GLN C C 177.44 0.10 1 527 46 46 GLN CA C 58.50 0.10 1 528 46 46 GLN CB C 29.05 0.10 1 529 46 46 GLN CG C 34.00 0.10 1 530 46 46 GLN N N 120.74 0.10 1 531 46 46 GLN NE2 N 110.91 0.10 1 532 47 47 LEU H H 8.26 0.02 1 533 47 47 LEU HA H 4.17 0.02 1 534 47 47 LEU HB2 H 1.89 0.02 1 535 47 47 LEU HB3 H 1.73 0.02 1 536 47 47 LEU HD1 H 0.94 0.02 1 537 47 47 LEU HD2 H 1.03 0.02 1 538 47 47 LEU HG H 1.85 0.02 1 539 47 47 LEU C C 178.71 0.10 1 540 47 47 LEU CA C 58.17 0.10 1 541 47 47 LEU CB C 41.45 0.10 1 542 47 47 LEU CD1 C 24.08 0.10 1 543 47 47 LEU CD2 C 24.86 0.10 1 544 47 47 LEU CG C 27.30 0.10 1 545 47 47 LEU N N 119.96 0.10 1 546 48 48 ASP H H 8.14 0.02 1 547 48 48 ASP HA H 4.54 0.02 1 548 48 48 ASP HB2 H 2.76 0.02 2 549 48 48 ASP HB3 H 2.76 0.02 2 550 48 48 ASP C C 179.28 0.10 1 551 48 48 ASP CA C 57.66 0.10 1 552 48 48 ASP CB C 40.86 0.10 1 553 48 48 ASP N N 118.92 0.10 1 554 49 49 LEU H H 7.90 0.02 1 555 49 49 LEU HA H 4.21 0.02 1 556 49 49 LEU HB2 H 2.05 0.02 1 557 49 49 LEU HB3 H 1.75 0.02 1 558 49 49 LEU HD1 H 1.01 0.02 1 559 49 49 LEU HD2 H 1.02 0.02 1 560 49 49 LEU HG H 1.89 0.02 1 561 49 49 LEU C C 180.30 0.10 1 562 49 49 LEU CA C 58.20 0.10 1 563 49 49 LEU CB C 41.97 0.10 1 564 49 49 LEU CD1 C 25.77 0.10 1 565 49 49 LEU CD2 C 23.68 0.10 1 566 49 49 LEU CG C 27.13 0.10 1 567 49 49 LEU N N 119.57 0.10 1 568 50 50 LEU H H 8.28 0.02 1 569 50 50 LEU HA H 4.23 0.02 1 570 50 50 LEU HB2 H 1.40 0.02 1 571 50 50 LEU HB3 H 2.00 0.02 1 572 50 50 LEU HD1 H 0.75 0.02 1 573 50 50 LEU HD2 H 0.60 0.02 1 574 50 50 LEU HG H 1.71 0.02 1 575 50 50 LEU C C 179.16 0.10 1 576 50 50 LEU CA C 58.71 0.10 1 577 50 50 LEU CB C 42.11 0.10 1 578 50 50 LEU CD1 C 25.42 0.10 1 579 50 50 LEU CD2 C 25.26 0.10 1 580 50 50 LEU CG C 27.71 0.10 1 581 50 50 LEU N N 122.35 0.10 1 582 51 51 HIS H H 8.55 0.02 1 583 51 51 HIS HA H 4.13 0.02 1 584 51 51 HIS HB2 H 3.13 0.02 1 585 51 51 HIS HB3 H 3.28 0.02 1 586 51 51 HIS HD2 H 7.10 0.02 1 587 51 51 HIS HE1 H 7.67 0.02 1 588 51 51 HIS C C 177.86 0.10 1 589 51 51 HIS CA C 62.68 0.10 1 590 51 51 HIS CB C 31.50 0.10 1 591 51 51 HIS CD2 C 117.56 0.10 1 592 51 51 HIS CE1 C 138.13 0.10 1 593 51 51 HIS N N 118.41 0.10 1 594 52 52 LYS H H 8.14 0.02 1 595 52 52 LYS HA H 4.26 0.02 1 596 52 52 LYS HB2 H 2.08 0.02 2 597 52 52 LYS HB3 H 2.08 0.02 2 598 52 52 LYS HD2 H 1.82 0.02 2 599 52 52 LYS HD3 H 1.82 0.02 2 600 52 52 LYS HE2 H 3.06 0.02 2 601 52 52 LYS HE3 H 3.06 0.02 2 602 52 52 LYS HG2 H 1.59 0.02 1 603 52 52 LYS HG3 H 1.75 0.02 1 604 52 52 LYS C C 179.53 0.10 1 605 52 52 LYS CA C 59.88 0.10 1 606 52 52 LYS CB C 32.73 0.10 1 607 52 52 LYS CD C 29.39 0.10 1 608 52 52 LYS CE C 42.26 0.10 1 609 52 52 LYS CG C 25.82 0.10 1 610 52 52 LYS N N 118.23 0.10 1 611 53 53 TRP H H 8.42 0.02 1 612 53 53 TRP HA H 4.18 0.02 1 613 53 53 TRP HB2 H 3.60 0.02 1 614 53 53 TRP HB3 H 3.78 0.02 1 615 53 53 TRP HD1 H 7.53 0.02 1 616 53 53 TRP HE1 H 10.62 0.02 1 617 53 53 TRP HE3 H 7.31 0.02 1 618 53 53 TRP HH2 H 7.21 0.02 1 619 53 53 TRP HZ2 H 7.08 0.02 1 620 53 53 TRP HZ3 H 7.17 0.02 1 621 53 53 TRP C C 179.00 0.10 1 622 53 53 TRP CA C 62.96 0.10 1 623 53 53 TRP CB C 29.45 0.10 1 624 53 53 TRP CD1 C 127.50 0.10 1 625 53 53 TRP CE3 C 120.31 0.10 1 626 53 53 TRP CH2 C 123.92 0.10 1 627 53 53 TRP CZ2 C 113.94 0.10 1 628 53 53 TRP CZ3 C 124.37 0.10 1 629 53 53 TRP N N 121.33 0.10 1 630 53 53 TRP NE1 N 130.37 0.10 1 631 54 54 LEU H H 9.29 0.02 1 632 54 54 LEU HA H 3.79 0.02 1 633 54 54 LEU HB2 H 1.28 0.02 1 634 54 54 LEU HB3 H 2.17 0.02 1 635 54 54 LEU HD1 H 0.37 0.02 1 636 54 54 LEU HD2 H 0.63 0.02 1 637 54 54 LEU HG H 1.91 0.02 1 638 54 54 LEU C C 179.82 0.10 1 639 54 54 LEU CA C 59.10 0.10 1 640 54 54 LEU CB C 42.33 0.10 1 641 54 54 LEU CD1 C 23.78 0.10 1 642 54 54 LEU CD2 C 25.20 0.10 1 643 54 54 LEU CG C 27.86 0.10 1 644 54 54 LEU N N 122.23 0.10 1 645 55 55 ASP H H 9.15 0.02 1 646 55 55 ASP HA H 4.75 0.02 1 647 55 55 ASP HB2 H 2.96 0.02 1 648 55 55 ASP HB3 H 2.78 0.02 1 649 55 55 ASP C C 179.78 0.10 1 650 55 55 ASP CA C 58.45 0.10 1 651 55 55 ASP CB C 39.42 0.10 1 652 55 55 ASP N N 119.72 0.10 1 653 56 56 ARG H H 7.62 0.02 1 654 56 56 ARG HA H 4.17 0.02 1 655 56 56 ARG HB2 H 1.63 0.02 1 656 56 56 ARG HB3 H 1.76 0.02 1 657 56 56 ARG HD2 H 3.11 0.02 2 658 56 56 ARG HD3 H 3.11 0.02 2 659 56 56 ARG HG2 H 1.59 0.02 2 660 56 56 ARG HG3 H 1.59 0.02 2 661 56 56 ARG C C 176.89 0.10 1 662 56 56 ARG CA C 58.21 0.10 1 663 56 56 ARG CB C 29.70 0.10 1 664 56 56 ARG CD C 43.80 0.10 1 665 56 56 ARG CG C 27.51 0.10 1 666 56 56 ARG N N 119.30 0.10 1 667 57 57 HIS H H 8.09 0.02 1 668 57 57 HIS HA H 4.55 0.02 1 669 57 57 HIS HB2 H 2.59 0.02 1 670 57 57 HIS HB3 H 3.35 0.02 1 671 57 57 HIS HD2 H 6.65 0.02 1 672 57 57 HIS C C 174.56 0.10 1 673 57 57 HIS CA C 57.49 0.10 1 674 57 57 HIS CB C 29.23 0.10 1 675 57 57 HIS CD2 C 122.61 0.10 1 676 57 57 HIS N N 116.22 0.10 1 677 58 58 ARG H H 7.19 0.02 1 678 58 58 ARG HA H 3.11 0.02 1 679 58 58 ARG HB2 H 1.44 0.02 1 680 58 58 ARG HB3 H 0.95 0.02 1 681 58 58 ARG HD2 H 1.48 0.02 1 682 58 58 ARG HD3 H 2.39 0.02 1 683 58 58 ARG HE H 7.03 0.02 1 684 58 58 ARG HG2 H -0.17 0.02 1 685 58 58 ARG HG3 H 0.93 0.02 1 686 58 58 ARG C C 177.15 0.10 1 687 58 58 ARG CA C 60.53 0.10 1 688 58 58 ARG CB C 30.64 0.10 1 689 58 58 ARG CD C 43.59 0.10 1 690 58 58 ARG CG C 26.14 0.10 1 691 58 58 ARG N N 123.54 0.10 1 692 58 58 ARG NE N 85.25 0.10 1 693 59 59 ASP H H 8.30 0.02 1 694 59 59 ASP HA H 4.15 0.02 1 695 59 59 ASP HB2 H 2.52 0.02 2 696 59 59 ASP HB3 H 2.52 0.02 2 697 59 59 ASP C C 178.43 0.10 1 698 59 59 ASP CA C 56.95 0.10 1 699 59 59 ASP CB C 39.88 0.10 1 700 59 59 ASP N N 116.63 0.10 1 701 60 60 MET H H 7.69 0.02 1 702 60 60 MET HA H 3.94 0.02 1 703 60 60 MET HB2 H 1.98 0.02 1 704 60 60 MET HB3 H 2.10 0.02 1 705 60 60 MET HE H 2.06 0.02 1 706 60 60 MET HG2 H 2.43 0.02 1 707 60 60 MET HG3 H 2.58 0.02 1 708 60 60 MET C C 177.77 0.10 1 709 60 60 MET CA C 58.22 0.10 1 710 60 60 MET CB C 32.45 0.10 1 711 60 60 MET CE C 17.02 0.10 1 712 60 60 MET CG C 31.96 0.10 1 713 60 60 MET N N 119.28 0.10 1 714 61 61 CYS H H 7.77 0.02 1 715 61 61 CYS HA H 4.24 0.02 1 716 61 61 CYS HB2 H 2.90 0.02 1 717 61 61 CYS HB3 H 3.34 0.02 1 718 61 61 CYS C C 175.79 0.10 1 719 61 61 CYS CA C 62.63 0.10 1 720 61 61 CYS CB C 27.66 0.10 1 721 61 61 CYS N N 116.17 0.10 1 722 62 62 GLU H H 7.81 0.02 1 723 62 62 GLU HA H 3.85 0.02 1 724 62 62 GLU HB2 H 1.88 0.02 2 725 62 62 GLU HB3 H 1.88 0.02 2 726 62 62 GLU HG2 H 1.88 0.02 1 727 62 62 GLU HG3 H 2.28 0.02 1 728 62 62 GLU C C 177.25 0.10 1 729 62 62 GLU CA C 58.14 0.10 1 730 62 62 GLU CB C 29.32 0.10 1 731 62 62 GLU CG C 37.42 0.10 1 732 62 62 GLU N N 117.83 0.10 1 733 63 63 LYS H H 7.25 0.02 1 734 63 63 LYS HA H 4.01 0.02 1 735 63 63 LYS HB2 H 1.40 0.02 1 736 63 63 LYS HB3 H 1.47 0.02 1 737 63 63 LYS HD2 H 1.46 0.02 2 738 63 63 LYS HD3 H 1.46 0.02 2 739 63 63 LYS HE2 H 2.83 0.02 2 740 63 63 LYS HE3 H 2.83 0.02 2 741 63 63 LYS HG2 H 1.22 0.02 1 742 63 63 LYS HG3 H 1.14 0.02 1 743 63 63 LYS C C 176.97 0.10 1 744 63 63 LYS CA C 57.35 0.10 1 745 63 63 LYS CB C 32.27 0.10 1 746 63 63 LYS CD C 28.98 0.10 1 747 63 63 LYS CE C 42.13 0.10 1 748 63 63 LYS CG C 24.95 0.10 1 749 63 63 LYS N N 117.23 0.10 1 750 64 64 TRP H H 7.57 0.02 1 751 64 64 TRP HA H 4.86 0.02 1 752 64 64 TRP HB2 H 3.34 0.02 2 753 64 64 TRP HB3 H 3.34 0.02 2 754 64 64 TRP HD1 H 7.33 0.02 1 755 64 64 TRP HE1 H 10.24 0.02 1 756 64 64 TRP HE3 H 7.74 0.02 1 757 64 64 TRP HH2 H 7.16 0.02 1 758 64 64 TRP HZ2 H 7.52 0.02 1 759 64 64 TRP HZ3 H 7.13 0.02 1 760 64 64 TRP CA C 56.82 0.10 1 761 64 64 TRP CB C 30.57 0.10 1 762 64 64 TRP CD1 C 125.87 0.10 1 763 64 64 TRP CE3 C 121.45 0.10 1 764 64 64 TRP CH2 C 124.34 0.10 1 765 64 64 TRP CZ2 C 114.54 0.10 1 766 64 64 TRP CZ3 C 122.21 0.10 1 767 64 64 TRP N N 119.42 0.10 1 768 64 64 TRP NE1 N 128.83 0.10 1 769 65 65 LYS H H 7.19 0.02 1 770 65 65 LYS HA H 4.32 0.02 1 771 65 65 LYS HB2 H 1.89 0.02 1 772 65 65 LYS HB3 H 1.96 0.02 1 773 65 65 LYS HD2 H 1.57 0.02 2 774 65 65 LYS HD3 H 1.57 0.02 2 775 65 65 LYS HE2 H 2.93 0.02 2 776 65 65 LYS HE3 H 2.93 0.02 2 777 65 65 LYS HG2 H 1.39 0.02 2 778 65 65 LYS HG3 H 1.39 0.02 2 779 65 65 LYS C C 176.65 0.10 1 780 65 65 LYS CA C 58.50 0.10 1 781 65 65 LYS CB C 33.49 0.10 1 782 65 65 LYS CD C 29.09 0.10 1 783 65 65 LYS CE C 41.92 0.10 1 784 65 65 LYS CG C 24.94 0.10 1 785 65 65 LYS N N 116.09 0.10 1 786 66 66 SER H H 8.40 0.02 1 787 66 66 SER HA H 4.67 0.02 1 788 66 66 SER HB2 H 4.21 0.02 1 789 66 66 SER HB3 H 4.06 0.02 1 790 66 66 SER CA C 57.79 0.10 1 791 66 66 SER CB C 64.61 0.10 1 792 66 66 SER N N 114.66 0.10 1 793 67 67 LYS H H 8.94 0.02 1 794 67 67 LYS HA H 4.14 0.02 1 795 67 67 LYS HB2 H 1.99 0.02 1 796 67 67 LYS HB3 H 1.93 0.02 1 797 67 67 LYS HD2 H 1.72 0.02 2 798 67 67 LYS HD3 H 1.72 0.02 2 799 67 67 LYS HE2 H 2.96 0.02 2 800 67 67 LYS HE3 H 2.96 0.02 2 801 67 67 LYS HG2 H 1.53 0.02 1 802 67 67 LYS HG3 H 1.43 0.02 1 803 67 67 LYS C C 177.33 0.10 1 804 67 67 LYS CA C 59.51 0.10 1 805 67 67 LYS CB C 32.88 0.10 1 806 67 67 LYS CD C 29.29 0.10 1 807 67 67 LYS CE C 41.87 0.10 1 808 67 67 LYS CG C 25.22 0.10 1 809 67 67 LYS N N 124.09 0.10 1 810 68 68 GLU H H 8.72 0.02 1 811 68 68 GLU HA H 4.13 0.02 1 812 68 68 GLU HB2 H 1.96 0.02 2 813 68 68 GLU HB3 H 1.96 0.02 2 814 68 68 GLU HG2 H 2.24 0.02 1 815 68 68 GLU HG3 H 2.37 0.02 1 816 68 68 GLU CA C 58.77 0.10 1 817 68 68 GLU CB C 29.87 0.10 1 818 68 68 GLU CG C 36.58 0.10 1 819 68 68 GLU N N 117.47 0.10 1 820 69 69 ASP H H 7.08 0.02 1 821 69 69 ASP HA H 4.56 0.02 1 822 69 69 ASP HB2 H 2.66 0.02 1 823 69 69 ASP HB3 H 2.84 0.02 1 824 69 69 ASP C C 177.85 0.10 1 825 69 69 ASP CA C 56.27 0.10 1 826 69 69 ASP CB C 41.09 0.10 1 827 69 69 ASP N N 121.79 0.10 1 828 70 70 ILE H H 8.25 0.02 1 829 70 70 ILE HA H 3.65 0.02 1 830 70 70 ILE HB H 2.07 0.02 1 831 70 70 ILE HD1 H 1.10 0.02 1 832 70 70 ILE HG12 H 1.47 0.02 1 833 70 70 ILE HG13 H 2.01 0.02 1 834 70 70 ILE HG2 H 1.20 0.02 1 835 70 70 ILE C C 177.64 0.10 1 836 70 70 ILE CA C 65.68 0.10 1 837 70 70 ILE CB C 38.15 0.10 1 838 70 70 ILE CD1 C 14.73 0.10 1 839 70 70 ILE CG1 C 30.29 0.10 1 840 70 70 ILE CG2 C 18.95 0.10 1 841 70 70 ILE N N 121.81 0.10 1 842 71 71 LEU H H 8.53 0.02 1 843 71 71 LEU HA H 4.12 0.02 1 844 71 71 LEU HB2 H 1.89 0.02 1 845 71 71 LEU HB3 H 1.61 0.02 1 846 71 71 LEU HD1 H 0.96 0.02 1 847 71 71 LEU HD2 H 0.98 0.02 1 848 71 71 LEU HG H 1.82 0.02 1 849 71 71 LEU C C 179.67 0.10 1 850 71 71 LEU CA C 58.67 0.10 1 851 71 71 LEU CB C 40.92 0.10 1 852 71 71 LEU CD1 C 25.36 0.10 1 853 71 71 LEU CD2 C 23.60 0.10 1 854 71 71 LEU CG C 27.56 0.10 1 855 71 71 LEU N N 119.02 0.10 1 856 72 72 HIS H H 8.02 0.02 1 857 72 72 HIS HA H 4.42 0.02 1 858 72 72 HIS HB2 H 3.28 0.02 2 859 72 72 HIS HB3 H 3.28 0.02 2 860 72 72 HIS HD2 H 7.00 0.02 1 861 72 72 HIS C C 178.32 0.10 1 862 72 72 HIS CA C 59.80 0.10 1 863 72 72 HIS CB C 29.82 0.10 1 864 72 72 HIS CD2 C 119.23 0.10 1 865 72 72 HIS N N 118.97 0.10 1 866 73 73 LYS H H 8.17 0.02 1 867 73 73 LYS HA H 3.94 0.02 1 868 73 73 LYS HB2 H 1.53 0.02 1 869 73 73 LYS HB3 H 1.26 0.02 1 870 73 73 LYS HD2 H 1.16 0.02 2 871 73 73 LYS HD3 H 1.16 0.02 2 872 73 73 LYS HE2 H 2.42 0.02 2 873 73 73 LYS HE3 H 2.42 0.02 2 874 73 73 LYS HG2 H 0.62 0.02 1 875 73 73 LYS HG3 H 1.16 0.02 1 876 73 73 LYS C C 180.34 0.10 1 877 73 73 LYS CA C 58.18 0.10 1 878 73 73 LYS CB C 30.85 0.10 1 879 73 73 LYS CD C 27.54 0.10 1 880 73 73 LYS CE C 41.74 0.10 1 881 73 73 LYS CG C 24.23 0.10 1 882 73 73 LYS N N 119.99 0.10 1 883 74 74 LEU H H 8.87 0.02 1 884 74 74 LEU HA H 4.14 0.02 1 885 74 74 LEU HB2 H 2.04 0.02 1 886 74 74 LEU HB3 H 1.24 0.02 1 887 74 74 LEU HD1 H 0.64 0.02 1 888 74 74 LEU HD2 H 0.66 0.02 1 889 74 74 LEU HG H 1.93 0.02 1 890 74 74 LEU C C 179.28 0.10 1 891 74 74 LEU CA C 58.24 0.10 1 892 74 74 LEU CB C 42.91 0.10 1 893 74 74 LEU CD1 C 22.70 0.10 1 894 74 74 LEU CD2 C 25.51 0.10 1 895 74 74 LEU CG C 26.65 0.10 1 896 74 74 LEU N N 121.04 0.10 1 897 75 75 ASN H H 8.48 0.02 1 898 75 75 ASN HA H 4.59 0.02 1 899 75 75 ASN HB2 H 3.01 0.02 1 900 75 75 ASN HB3 H 2.76 0.02 1 901 75 75 ASN HD21 H 7.41 0.02 1 902 75 75 ASN HD22 H 6.65 0.02 1 903 75 75 ASN C C 177.77 0.10 1 904 75 75 ASN CA C 57.43 0.10 1 905 75 75 ASN CB C 38.80 0.10 1 906 75 75 ASN N N 119.04 0.10 1 907 75 75 ASN ND2 N 111.26 0.10 1 908 76 76 GLU H H 8.12 0.02 1 909 76 76 GLU HA H 4.09 0.02 1 910 76 76 GLU HB2 H 2.15 0.02 2 911 76 76 GLU HB3 H 2.15 0.02 2 912 76 76 GLU HG2 H 2.10 0.02 1 913 76 76 GLU HG3 H 2.32 0.02 1 914 76 76 GLU C C 179.13 0.10 1 915 76 76 GLU CA C 59.45 0.10 1 916 76 76 GLU CB C 29.98 0.10 1 917 76 76 GLU CG C 36.61 0.10 1 918 76 76 GLU N N 119.90 0.10 1 919 77 77 GLN H H 8.01 0.02 1 920 77 77 GLN HA H 4.12 0.02 1 921 77 77 GLN HB2 H 2.40 0.02 1 922 77 77 GLN HB3 H 2.48 0.02 1 923 77 77 GLN HE21 H 7.90 0.02 1 924 77 77 GLN HE22 H 7.05 0.02 1 925 77 77 GLN HG2 H 2.55 0.02 2 926 77 77 GLN HG3 H 2.55 0.02 2 927 77 77 GLN C C 178.05 0.10 1 928 77 77 GLN CA C 57.86 0.10 1 929 77 77 GLN CB C 28.49 0.10 1 930 77 77 GLN CG C 33.85 0.10 1 931 77 77 GLN N N 117.39 0.10 1 932 77 77 GLN NE2 N 113.57 0.10 1 933 78 78 TRP H H 8.77 0.02 1 934 78 78 TRP HA H 4.03 0.02 1 935 78 78 TRP HB2 H 3.22 0.02 1 936 78 78 TRP HB3 H 3.35 0.02 1 937 78 78 TRP HD1 H 6.92 0.02 1 938 78 78 TRP HE1 H 9.94 0.02 1 939 78 78 TRP HE3 H 6.34 0.02 1 940 78 78 TRP HH2 H 6.75 0.02 1 941 78 78 TRP HZ2 H 7.14 0.02 1 942 78 78 TRP HZ3 H 7.30 0.02 1 943 78 78 TRP C C 176.63 0.10 1 944 78 78 TRP CA C 59.70 0.10 1 945 78 78 TRP CB C 29.76 0.10 1 946 78 78 TRP CD1 C 127.01 0.10 1 947 78 78 TRP CE3 C 122.18 0.10 1 948 78 78 TRP CH2 C 123.71 0.10 1 949 78 78 TRP CZ2 C 114.03 0.10 1 950 78 78 TRP CZ3 C 120.32 0.10 1 951 78 78 TRP N N 121.88 0.10 1 952 78 78 TRP NE1 N 128.82 0.10 1 953 79 79 ASN H H 7.63 0.02 1 954 79 79 ASN HA H 4.42 0.02 1 955 79 79 ASN HB2 H 2.66 0.02 1 956 79 79 ASN HB3 H 2.86 0.02 1 957 79 79 ASN HD21 H 7.48 0.02 1 958 79 79 ASN HD22 H 6.98 0.02 1 959 79 79 ASN C C 175.11 0.10 1 960 79 79 ASN CA C 54.08 0.10 1 961 79 79 ASN CB C 39.36 0.10 1 962 79 79 ASN N N 114.58 0.10 1 963 79 79 ASN ND2 N 113.44 0.10 1 964 80 80 LYS H H 7.47 0.02 1 965 80 80 LYS HA H 4.29 0.02 1 966 80 80 LYS HB2 H 1.92 0.02 2 967 80 80 LYS HB3 H 1.92 0.02 2 968 80 80 LYS HD2 H 1.73 0.02 2 969 80 80 LYS HD3 H 1.73 0.02 2 970 80 80 LYS HE2 H 3.04 0.02 2 971 80 80 LYS HE3 H 3.04 0.02 2 972 80 80 LYS HG2 H 1.55 0.02 2 973 80 80 LYS HG3 H 1.55 0.02 2 974 80 80 LYS C C 175.53 0.10 1 975 80 80 LYS CA C 56.92 0.10 1 976 80 80 LYS CB C 33.36 0.10 1 977 80 80 LYS CD C 29.38 0.10 1 978 80 80 LYS CE C 42.25 0.10 1 979 80 80 LYS CG C 24.55 0.10 1 980 80 80 LYS N N 120.20 0.10 1 981 81 81 ASP H H 7.79 0.02 1 982 81 81 ASP HA H 4.39 0.02 1 983 81 81 ASP HB2 H 2.58 0.02 1 984 81 81 ASP HB3 H 2.66 0.02 1 985 81 81 ASP CA C 56.15 0.10 1 986 81 81 ASP CB C 42.33 0.10 1 987 81 81 ASP N N 126.91 0.10 1 stop_ save_