data_16261 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N, 13C assignments of the Riphicephalus (Boophilus) microplus antimicrobial protein microplusin ; _BMRB_accession_number 16261 _BMRB_flat_file_name bmr16261.str _Entry_type original _Submission_date 2009-04-20 _Accession_date 2009-04-20 _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 Pires Jose R. . 2 Rezende Carlos A. . 3 Dias Fernanda . . 4 Daffre Sirlei . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 413 "13C chemical shifts" 254 "15N chemical shifts" 99 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-11-13 update BMRB 'complete entry citation' 2009-07-22 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title '(1)H, (15)N and (13)C assignments of the Rhipicephalus (Boophilus) microplus anti-microbial peptide microplusin.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19888687 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rezende Carlos A. . 2 Silva Fernanda D. . 3 Daffre Sirlei . . 4 Pires Jose R. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 3 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 187 _Page_last 189 _Year 2009 _Details . loop_ _Keyword 'Antimicrobial protein' Microplusin 'Rhipicephalus (Boophilus) microplus' stop_ save_ ################################## # Molecular system description # ################################## save_my_system _Saveframe_category molecular_system _Mol_system_name Microplusin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Microplusin $Microplusin stop_ _System_molecular_weight 10204 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Microplusin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Microplusin _Molecular_mass . _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'Antimicrobial protein' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 90 _Mol_residue_sequence ; HHQELCTKGDDALVTELECI RLRISPETNAAFDNAVQQLN CLNRACAYRKMCATNNLEQA MSVYFTNEQIKEIHDAATAC DPEAHHEHDH ; loop_ _Residue_seq_code _Residue_label 1 HIS 2 HIS 3 GLN 4 GLU 5 LEU 6 CYS 7 THR 8 LYS 9 GLY 10 ASP 11 ASP 12 ALA 13 LEU 14 VAL 15 THR 16 GLU 17 LEU 18 GLU 19 CYS 20 ILE 21 ARG 22 LEU 23 ARG 24 ILE 25 SER 26 PRO 27 GLU 28 THR 29 ASN 30 ALA 31 ALA 32 PHE 33 ASP 34 ASN 35 ALA 36 VAL 37 GLN 38 GLN 39 LEU 40 ASN 41 CYS 42 LEU 43 ASN 44 ARG 45 ALA 46 CYS 47 ALA 48 TYR 49 ARG 50 LYS 51 MET 52 CYS 53 ALA 54 THR 55 ASN 56 ASN 57 LEU 58 GLU 59 GLN 60 ALA 61 MET 62 SER 63 VAL 64 TYR 65 PHE 66 THR 67 ASN 68 GLU 69 GLN 70 ILE 71 LYS 72 GLU 73 ILE 74 HIS 75 ASP 76 ALA 77 ALA 78 THR 79 ALA 80 CYS 81 ASP 82 PRO 83 GLU 84 ALA 85 HIS 86 HIS 87 GLU 88 HIS 89 ASP 90 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 2KNJ "Nmr Structure Of Microplusin A Antimicrobial Peptide From Rhipicephalus (Boophilus) Microplus" 100.00 90 100.00 100.00 1.22e-58 GB AAO48942 "microplusin preprotein [Rhipicephalus microplus]" 100.00 110 100.00 100.00 1.82e-59 SP Q86LE5 "RecName: Full=Antimicrobial peptide microplusin; Short=Microplusin; Flags: Precursor [Rhipicephalus microplus]" 100.00 110 100.00 100.00 1.82e-59 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Microplusin 'southern cattle tick' 6941 Eukaryota Metazoa Rhipicephalus microplus 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 $Microplusin 'recombinant technology' . Escherichia coli 'BL21 DE3' 'pRSET-A (Invitrogen)' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '20mM Phosphate buffer, 50mM NaCl, pH 5.6' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Microplusin 0.95 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '20mM Phosphate buffer, 50mM NaCl, pH 5.6' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Microplusin 0.95 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '20mM Phosphate buffer, 50mM NaCl, pH 5.6' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Microplusin 0.52 mM [U-15N] H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details '20mM Phosphate buffer, 50mM NaCl, pH 5.6' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Microplusin 0.35 mM '[U-13C; U-15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details '20mM Phosphate buffer, 50mM NaCl, pH 5.6' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Microplusin 0.35 mM '[U-13C; U-15N]' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details cryoprobe save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength 800 _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_HMQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _Sample_label $sample_5 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _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_CBCA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_4 save_ save_3D_HNCACB_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_4 save_ save_3D_HBHA(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_4 save_ save_3D_H(CCO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_4 save_ save_3D_C(CO)NH_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_4 save_ save_3D_1H-13C_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_5 save_ save_3D_HCCH-COSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_5 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' 50 . mM pH 5.6 . 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 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set _Saveframe_category assigned_chemical_shifts _Details 'Derived from the file: /home/rezende/aria_calc/microplusin/13C_NOESY.microplusin.ppm' loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HMQC' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '3D 1H-15N TOCSY' '3D 1H-15N NOESY' '3D CBCA(CO)NH' '3D HNCACB' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D C(CO)NH' '3D 1H-13C NOESY' '3D HCCH-COSY' stop_ loop_ _Sample_label $sample_3 $sample_5 $sample_1 $sample_2 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Microplusin _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 1 1 HIS HA H 4.238 0.04 1 2 1 1 HIS HB2 H 3.275 0.04 2 3 1 1 HIS HD2 H 7.176 0.04 5 4 1 1 HIS HE1 H 8.509 0.04 5 5 1 1 HIS CA C 54.985 0.2 1 6 1 1 HIS CB C 29.278 0.2 1 7 1 1 HIS CD2 C 120.3 0.2 5 8 1 1 HIS CE1 C 136.64 0.2 5 9 2 2 HIS H H 8.902 0.04 1 10 2 2 HIS HA H 4.665 0.04 1 11 2 2 HIS HB2 H 3.082 0.04 2 12 2 2 HIS HD2 H 7.176 0.04 5 13 2 2 HIS HE1 H 8.499 0.04 5 14 2 2 HIS CA C 55.744 0.2 1 15 2 2 HIS CB C 29.481 0.2 1 16 2 2 HIS CD2 C 120.3 0.2 5 17 2 2 HIS CE1 C 136.65 0.2 5 18 2 2 HIS N N 122.16 0.2 1 19 3 3 GLN H H 8.624 0.04 1 20 3 3 GLN HA H 4.265 0.04 1 21 3 3 GLN HB2 H 1.947 0.04 2 22 3 3 GLN HE22 H 6.741 0.04 2 23 3 3 GLN HG2 H 2.267 0.04 2 24 3 3 GLN CA C 55.961 0.2 1 25 3 3 GLN CB C 29.727 0.2 1 26 3 3 GLN CG C 34.207 0.2 1 27 3 3 GLN N N 123.71 0.2 1 28 3 3 GLN NE2 N 112.55 0.2 1 29 4 4 GLU H H 8.499 0.04 1 30 4 4 GLU HA H 4.25 0.04 1 31 4 4 GLU HB2 H 2 0.04 2 32 4 4 GLU HG2 H 2.373 0.04 2 33 4 4 GLU CA C 56.888 0.2 1 34 4 4 GLU CB C 29.316 0.2 1 35 4 4 GLU CG C 34.032 0.2 1 36 4 4 GLU N N 123.16 0.2 1 37 5 5 LEU H H 8.464 0.04 1 38 5 5 LEU HA H 4.004 0.04 1 39 5 5 LEU HB2 H 1.503 0.04 2 40 5 5 LEU HD1 H 0.528 0.04 2 41 5 5 LEU HD2 H 0.379 0.04 2 42 5 5 LEU HG H 1.364 0.04 1 43 5 5 LEU CD1 C 25.066 0.2 2 44 5 5 LEU CD2 C 24.137 0.2 2 45 5 5 LEU CG C 27.928 0.2 1 46 5 5 LEU N N 123.07 0.2 1 47 6 6 CYS H H 7.98 0.04 1 48 6 6 CYS HA H 4.565 0.04 1 49 6 6 CYS HB2 H 3.21 0.04 2 50 6 6 CYS HB3 H 2.933 0.04 2 51 6 6 CYS N N 113.54 0.2 1 52 7 7 THR H H 7.639 0.04 1 53 7 7 THR HA H 4.344 0.04 1 54 7 7 THR HB H 4.376 0.04 1 55 7 7 THR HG2 H 1.075 0.04 2 56 7 7 THR CA C 61.772 0.2 1 57 7 7 THR CB C 69.825 0.2 1 58 7 7 THR CG2 C 22.1 0.2 1 59 7 7 THR N N 108.74 0.2 1 60 8 8 LYS H H 7.38 0.04 1 61 8 8 LYS HA H 4.174 0.04 1 62 8 8 LYS HB2 H 1.856 0.04 2 63 8 8 LYS HB3 H 1.732 0.04 2 64 8 8 LYS HD2 H 1.48 0.04 2 65 8 8 LYS HG2 H 1.405 0.04 2 66 8 8 LYS CA C 56.632 0.2 1 67 8 8 LYS CB C 34.166 0.2 1 68 8 8 LYS CG C 25.9 0.2 1 69 8 8 LYS N N 122.5 0.2 1 70 9 9 GLY H H 8.554 0.04 1 71 9 9 GLY HA2 H 4.027 0.04 2 72 9 9 GLY HA3 H 3.868 0.04 2 73 9 9 GLY CA C 45.101 0.2 1 74 9 9 GLY N N 108.96 0.2 1 75 10 10 ASP H H 8.455 0.04 1 76 10 10 ASP HA H 4.146 0.04 1 77 10 10 ASP HB2 H 2.755 0.04 2 78 10 10 ASP CA C 57.568 0.2 1 79 10 10 ASP CB C 38.723 0.2 1 80 10 10 ASP N N 118.55 0.2 1 81 11 11 ASP H H 8.538 0.04 1 82 11 11 ASP HA H 4.262 0.04 1 83 11 11 ASP HB2 H 2.756 0.04 2 84 11 11 ASP CA C 56.696 0.2 1 85 11 11 ASP CB C 37.812 0.2 1 86 11 11 ASP N N 118.15 0.2 1 87 12 12 ALA H H 7.935 0.04 1 88 12 12 ALA HA H 4.052 0.04 1 89 12 12 ALA HB H 1.372 0.04 2 90 12 12 ALA CA C 55.104 0.2 1 91 12 12 ALA CB C 19.122 0.2 1 92 12 12 ALA N N 123.88 0.2 1 93 13 13 LEU H H 8.367 0.04 1 94 13 13 LEU HA H 4.524 0.04 1 95 13 13 LEU HB2 H 2.694 0.04 2 96 13 13 LEU CA C 54.138 0.2 1 97 13 13 LEU CB C 39.063 0.2 1 98 13 13 LEU N N 120.8 0.2 1 99 14 14 VAL H H 8.127 0.04 1 100 14 14 VAL HA H 3.354 0.04 1 101 14 14 VAL HB H 2.085 0.04 1 102 14 14 VAL HG1 H 0.961 0.04 2 103 14 14 VAL HG2 H 0.825 0.04 2 104 14 14 VAL CA C 67.895 0.2 1 105 14 14 VAL CB C 32.471 0.2 1 106 14 14 VAL CG1 C 24.203 0.2 2 107 14 14 VAL CG2 C 21.556 0.2 2 108 14 14 VAL N N 121.29 0.2 1 109 15 15 THR H H 7.813 0.04 1 110 15 15 THR HA H 3.824 0.04 1 111 15 15 THR HB H 4.091 0.04 1 112 15 15 THR HG2 H 1.153 0.04 2 113 15 15 THR CA C 66.838 0.2 1 114 15 15 THR CB C 69.152 0.2 1 115 15 15 THR CG2 C 22.119 0.2 1 116 15 15 THR N N 115.77 0.2 1 117 16 16 GLU H H 8.201 0.04 1 118 16 16 GLU HA H 4.134 0.04 1 119 16 16 GLU HB2 H 2.108 0.04 2 120 16 16 GLU HB3 H 1.858 0.04 2 121 16 16 GLU HG2 H 2.263 0.04 2 122 16 16 GLU CA C 60.219 0.2 1 123 16 16 GLU CB C 27.443 0.2 1 124 16 16 GLU CG C 33.644 0.2 1 125 16 16 GLU N N 123.33 0.2 1 126 17 17 LEU H H 8.637 0.04 1 127 17 17 LEU HA H 3.779 0.04 1 128 17 17 LEU HB2 H 1.888 0.04 2 129 17 17 LEU HB3 H 1.106 0.04 2 130 17 17 LEU HG H 1.519 0.04 1 131 17 17 LEU CA C 58.646 0.2 1 132 17 17 LEU CB C 41.289 0.2 1 133 17 17 LEU N N 119.35 0.2 1 134 18 18 GLU H H 7.903 0.04 1 135 18 18 GLU HA H 4.048 0.04 1 136 18 18 GLU HB2 H 2.147 0.04 2 137 18 18 GLU HB3 H 1.981 0.04 2 138 18 18 GLU HG2 H 2.46 0.04 2 139 18 18 GLU CA C 59.14 0.2 1 140 18 18 GLU CB C 27.587 0.2 1 141 18 18 GLU CG C 33.614 0.2 1 142 18 18 GLU N N 122.73 0.2 1 143 19 19 CYS H H 7.231 0.04 1 144 19 19 CYS HA H 4.135 0.04 1 145 19 19 CYS HB2 H 3.377 0.04 2 146 19 19 CYS HB3 H 3.2 0.04 2 147 19 19 CYS CA C 60.041 0.2 1 148 19 19 CYS CB C 39.419 0.2 1 149 19 19 CYS N N 120.23 0.2 1 150 20 20 ILE H H 8.433 0.04 1 151 20 20 ILE HA H 3.288 0.04 1 152 20 20 ILE HB H 1.742 0.04 1 153 20 20 ILE HD1 H 0.522 0.04 2 154 20 20 ILE HG12 H 1.527 0.04 2 155 20 20 ILE HG2 H 0.778 0.04 2 156 20 20 ILE CA C 66.135 0.2 1 157 20 20 ILE CB C 39.423 0.2 1 158 20 20 ILE CD1 C 14.80 0.2 1 159 20 20 ILE CG1 C 27.782 0.2 1 160 20 20 ILE CG2 C 16.956 0.2 1 161 20 20 ILE N N 122.03 0.2 1 162 21 21 ARG H H 7.644 0.04 1 163 21 21 ARG HA H 3.823 0.04 1 164 21 21 ARG HB2 H 1.887 0.04 2 165 21 21 ARG CA C 59.557 0.2 1 166 21 21 ARG CB C 30.68 0.2 1 167 21 21 ARG CD C 44.076 0.2 1 168 21 21 ARG CG C 26.371 0.2 1 169 21 21 ARG N N 119.33 0.2 1 170 22 22 LEU H H 6.877 0.04 1 171 22 22 LEU HA H 4.111 0.04 1 172 22 22 LEU HB2 H 1.81 0.04 2 173 22 22 LEU HB3 H 1.561 0.04 2 174 22 22 LEU HD1 H 0.855 0.04 2 175 22 22 LEU HD2 H 0.774 0.04 2 176 22 22 LEU HG H 1.769 0.04 1 177 22 22 LEU CA C 56.458 0.2 1 178 22 22 LEU CB C 42.824 0.2 1 179 22 22 LEU CD1 C 26.116 0.2 2 180 22 22 LEU CD2 C 23.076 0.2 2 181 22 22 LEU CG C 27.665 0.2 1 182 22 22 LEU N N 114.78 0.2 1 183 23 23 ARG H H 7.57 0.04 1 184 23 23 ARG HA H 4.384 0.04 1 185 23 23 ARG HB2 H 1.955 0.04 2 186 23 23 ARG HB3 H 1.568 0.04 2 187 23 23 ARG HD2 H 3.046 0.04 2 188 23 23 ARG HG2 H 1.561 0.04 2 189 23 23 ARG HH11 H 6.968 0.04 1 190 23 23 ARG CA C 56.733 0.2 1 191 23 23 ARG CB C 33.16 0.2 1 192 23 23 ARG CD C 43.685 0.2 1 193 23 23 ARG CG C 28.426 0.2 1 194 23 23 ARG N N 117.1 0.2 1 195 23 23 ARG NH1 N 73.84 0.2 1 196 24 24 ILE H H 7.041 0.04 1 197 24 24 ILE HA H 4.653 0.04 1 198 24 24 ILE HB H 2.042 0.04 1 199 24 24 ILE HD1 H 0.618 0.04 2 200 24 24 ILE HG12 H 1.449 0.04 2 201 24 24 ILE HG13 H 1.378 0.04 2 202 24 24 ILE HG2 H 0.747 0.04 2 203 24 24 ILE CA C 60.889 0.2 1 204 24 24 ILE CB C 40.48 0.2 1 205 24 24 ILE CD1 C 13.85 0.2 1 206 24 24 ILE CG1 C 24.412 0.2 1 207 24 24 ILE CG2 C 18.63 0.2 1 208 24 24 ILE N N 112.51 0.2 1 209 25 25 SER H H 8.441 0.04 1 210 25 25 SER HA H 4.572 0.04 1 211 25 25 SER HB2 H 4.395 0.04 2 212 25 25 SER HB3 H 4.199 0.04 2 213 25 25 SER CA C 58.047 0.2 1 214 25 25 SER CB C 63.703 0.2 1 215 25 25 SER N N 116.82 0.2 1 216 26 26 PRO HA H 4.457 0.04 1 217 26 26 PRO HB2 H 2.395 0.04 2 218 26 26 PRO HB3 H 1.935 0.04 2 219 26 26 PRO HD2 H 3.808 0.04 2 220 26 26 PRO HD3 H 3.74 0.04 2 221 26 26 PRO HG2 H 1.96 0.04 2 222 26 26 PRO CA C 66.703 0.2 1 223 26 26 PRO CB C 32.374 0.2 1 224 26 26 PRO CD C 51.55 0.2 1 225 26 26 PRO CG C 28.295 0.2 1 226 27 27 GLU H H 8.543 0.04 1 227 27 27 GLU HA H 4.17 0.04 1 228 27 27 GLU HB2 H 2.132 0.04 2 229 27 27 GLU HB3 H 1.99 0.04 2 230 27 27 GLU HG2 H 2.562 0.04 2 231 27 27 GLU CA C 60.003 0.2 1 232 27 27 GLU CB C 27.944 0.2 1 233 27 27 GLU CG C 34.463 0.2 1 234 27 27 GLU N N 117.75 0.2 1 235 28 28 THR H H 8.099 0.04 1 236 28 28 THR HA H 4.178 0.04 1 237 28 28 THR HB H 3.958 0.04 1 238 28 28 THR HG2 H 1.171 0.04 2 239 28 28 THR CA C 67.201 0.2 1 240 28 28 THR CB C 67.314 0.2 1 241 28 28 THR CG2 C 25.501 0.2 1 242 28 28 THR N N 122.04 0.2 1 243 29 29 ASN H H 8.621 0.04 1 244 29 29 ASN HA H 4.522 0.04 1 245 29 29 ASN HB2 H 2.807 0.04 2 246 29 29 ASN HD21 H 7.408 0.04 2 247 29 29 ASN HD22 H 6.816 0.04 2 248 29 29 ASN CA C 58.319 0.2 1 249 29 29 ASN CB C 39.553 0.2 1 250 29 29 ASN N N 122.85 0.2 1 251 29 29 ASN ND2 N 117.46 0.2 1 252 30 30 ALA H H 8.185 0.04 1 253 30 30 ALA HA H 4.141 0.04 1 254 30 30 ALA HB H 1.465 0.04 2 255 30 30 ALA CA C 55.716 0.2 1 256 30 30 ALA CB C 17.815 0.2 1 257 30 30 ALA N N 123.33 0.2 1 258 31 31 ALA H H 7.852 0.04 1 259 31 31 ALA HA H 4.182 0.04 1 260 31 31 ALA HB H 1.555 0.04 2 261 31 31 ALA CA C 55.395 0.2 1 262 31 31 ALA CB C 18.712 0.2 1 263 31 31 ALA N N 122.92 0.2 1 264 32 32 PHE H H 8.497 0.04 1 265 32 32 PHE HA H 4.3 0.04 1 266 32 32 PHE HB2 H 3.518 0.04 2 267 32 32 PHE HB3 H 3.268 0.04 2 268 32 32 PHE HD1 H 7.3 0.04 3 269 32 32 PHE HE1 H 5.632 0.04 3 270 32 32 PHE HZ H 6.656 0.04 1 271 32 32 PHE CA C 59.972 0.2 1 272 32 32 PHE CB C 39.152 0.2 1 273 32 32 PHE CD1 C 131.52 0.2 3 274 32 32 PHE CE1 C 128.36 0.2 3 275 32 32 PHE CZ C 130 0.2 1 276 32 32 PHE N N 123.98 0.2 1 277 33 33 ASP H H 8.38 0.04 1 278 33 33 ASP HA H 4.298 0.04 1 279 33 33 ASP HB2 H 2.974 0.04 2 280 33 33 ASP HB3 H 2.795 0.04 2 281 33 33 ASP CA C 57.394 0.2 1 282 33 33 ASP CB C 38.38 0.2 1 283 33 33 ASP N N 119.64 0.2 1 284 34 34 ASN H H 7.854 0.04 1 285 34 34 ASN HA H 4.41 0.04 1 286 34 34 ASN HB2 H 2.76 0.04 2 287 34 34 ASN HD21 H 7.898 0.04 2 288 34 34 ASN HD22 H 6.989 0.04 2 289 34 34 ASN CA C 56.974 0.2 1 290 34 34 ASN CB C 38.74 0.2 1 291 34 34 ASN N N 119.71 0.2 1 292 34 34 ASN ND2 N 114.46 0.2 1 293 35 35 ALA H H 7.743 0.04 1 294 35 35 ALA HA H 2.999 0.04 1 295 35 35 ALA HB H 0.758 0.04 2 296 35 35 ALA CA C 55.881 0.2 1 297 35 35 ALA CB C 17.36 0.2 1 298 35 35 ALA N N 123.52 0.2 1 299 36 36 VAL H H 7.802 0.04 1 300 36 36 VAL HA H 2.973 0.04 1 301 36 36 VAL HB H 2.187 0.04 1 302 36 36 VAL HG1 H 0.963 0.04 2 303 36 36 VAL HG2 H 0.467 0.04 2 304 36 36 VAL CA C 67.829 0.2 1 305 36 36 VAL CB C 32.41 0.2 1 306 36 36 VAL CG1 C 23.831 0.2 2 307 36 36 VAL CG2 C 22.156 0.2 2 308 36 36 VAL N N 115.43 0.2 1 309 37 37 GLN H H 7.027 0.04 1 310 37 37 GLN HA H 4.093 0.04 1 311 37 37 GLN HB2 H 2.119 0.04 2 312 37 37 GLN HE21 H 7.318 0.04 2 313 37 37 GLN HE22 H 6.691 0.04 2 314 37 37 GLN HG2 H 2.354 0.04 2 315 37 37 GLN CA C 59.039 0.2 1 316 37 37 GLN CB C 28.91 0.2 1 317 37 37 GLN CG C 34.03 0.2 1 318 37 37 GLN N N 116.14 0.2 1 319 37 37 GLN NE2 N 112 0.2 1 320 38 38 GLN H H 8.443 0.04 1 321 38 38 GLN HA H 3.939 0.04 1 322 38 38 GLN HB2 H 2.223 0.04 2 323 38 38 GLN HB3 H 1.813 0.04 2 324 38 38 GLN HE21 H 7.346 0.04 2 325 38 38 GLN HE22 H 6.754 0.04 2 326 38 38 GLN HG2 H 2.454 0.04 2 327 38 38 GLN CA C 58.748 0.2 1 328 38 38 GLN CB C 28.854 0.2 1 329 38 38 GLN CG C 34.188 0.2 1 330 38 38 GLN N N 120.08 0.2 1 331 38 38 GLN NE2 N 112.84 0.2 1 332 39 39 LEU H H 7.565 0.04 1 333 39 39 LEU HA H 4.199 0.04 1 334 39 39 LEU HB2 H 1.48 0.04 2 335 39 39 LEU HD1 H 0.821 0.04 2 336 39 39 LEU HD2 H 0.63 0.04 2 337 39 39 LEU HG H 1.43 0.04 1 338 39 39 LEU CA C 54.901 0.2 1 339 39 39 LEU CB C 42.208 0.2 1 340 39 39 LEU CD2 C 26.879 0.2 2 341 39 39 LEU N N 117.93 0.2 1 342 40 40 ASN H H 7.976 0.04 1 343 40 40 ASN HA H 4.313 0.04 1 344 40 40 ASN HB2 H 2.612 0.04 2 345 40 40 ASN HD21 H 7.325 0.04 2 346 40 40 ASN HD22 H 6.689 0.04 2 347 40 40 ASN CA C 54.625 0.2 1 348 40 40 ASN CB C 36.903 0.2 1 349 40 40 ASN N N 118.78 0.2 1 350 40 40 ASN ND2 N 112.27 0.2 1 351 41 41 CYS H H 7.833 0.04 1 352 41 41 CYS HA H 4.888 0.04 1 353 41 41 CYS HB2 H 3.282 0.04 2 354 41 41 CYS HB3 H 2.923 0.04 2 355 41 41 CYS CA C 55.148 0.2 1 356 41 41 CYS CB C 42.078 0.2 1 357 41 41 CYS N N 115.6 0.2 1 358 42 42 LEU H H 8.371 0.04 1 359 42 42 LEU HA H 4.34 0.04 1 360 42 42 LEU HB2 H 1.528 0.04 2 361 42 42 LEU HD1 H 0.81 0.04 2 362 42 42 LEU HD2 H 0.762 0.04 2 363 42 42 LEU HG H 1.521 0.04 1 364 42 42 LEU CA C 55.342 0.2 1 365 42 42 LEU CB C 43.358 0.2 1 366 42 42 LEU CD1 C 25.472 0.2 2 367 42 42 LEU CD2 C 23.796 0.2 2 368 42 42 LEU CG C 27.643 0.2 1 369 42 42 LEU N N 116.77 0.2 1 370 43 43 ASN H H 7.025 0.04 1 371 43 43 ASN HA H 4.767 0.04 1 372 43 43 ASN HB2 H 3.147 0.04 2 373 43 43 ASN HB3 H 2.93 0.04 2 374 43 43 ASN HD21 H 7.568 0.04 2 375 43 43 ASN HD22 H 6.773 0.04 2 376 43 43 ASN CA C 51.715 0.2 1 377 43 43 ASN CB C 41.011 0.2 1 378 43 43 ASN N N 111.36 0.2 1 379 43 43 ASN ND2 N 115.22 0.2 1 380 44 44 ARG H H 8.735 0.04 1 381 44 44 ARG HA H 3.868 0.04 1 382 44 44 ARG HB2 H 1.539 0.04 2 383 44 44 ARG HB3 H 1.283 0.04 2 384 44 44 ARG HG2 H 1.719 0.04 2 385 44 44 ARG CA C 60.307 0.2 1 386 44 44 ARG CB C 30.895 0.2 1 387 44 44 ARG N N 118.87 0.2 1 388 45 45 ALA H H 8.381 0.04 1 389 45 45 ALA HA H 3.814 0.04 1 390 45 45 ALA HB H 1.239 0.04 2 391 45 45 ALA CA C 56.384 0.2 1 392 45 45 ALA CB C 17.8 0.2 1 393 45 45 ALA N N 125.36 0.2 1 394 46 46 CYS H H 8.027 0.04 1 395 46 46 CYS HA H 4.168 0.04 1 396 46 46 CYS HB2 H 3.323 0.04 2 397 46 46 CYS HB3 H 3.17 0.04 2 398 46 46 CYS CA C 59.006 0.2 1 399 46 46 CYS CB C 33.41 0.2 1 400 46 46 CYS N N 117.4 0.2 1 401 47 47 ALA H H 7.144 0.04 1 402 47 47 ALA HA H 3.837 0.04 1 403 47 47 ALA HB H 1.337 0.04 2 404 47 47 ALA CA C 55.13 0.2 1 405 47 47 ALA CB C 19.618 0.2 1 406 47 47 ALA N N 123.13 0.2 1 407 48 48 TYR H H 8.841 0.04 1 408 48 48 TYR HA H 3.896 0.04 1 409 48 48 TYR HB2 H 3.005 0.04 2 410 48 48 TYR HD1 H 6.798 0.04 3 411 48 48 TYR HE1 H 6.449 0.04 3 412 48 48 TYR CA C 63.769 0.2 1 413 48 48 TYR CB C 40.446 0.2 1 414 48 48 TYR CD1 C 132.94 0.2 3 415 48 48 TYR CE1 C 118.57 0.2 3 416 48 48 TYR N N 120.86 0.2 1 417 49 49 ARG H H 8.501 0.04 1 418 49 49 ARG HA H 3.84 0.04 1 419 49 49 ARG HB2 H 2.048 0.04 2 420 49 49 ARG CA C 60.324 0.2 1 421 49 49 ARG CB C 29.89 0.2 1 422 49 49 ARG N N 117.11 0.2 1 423 50 50 LYS H H 7.817 0.04 1 424 50 50 LYS HA H 3.965 0.04 1 425 50 50 LYS HB2 H 1.983 0.04 2 426 50 50 LYS HB3 H 1.739 0.04 2 427 50 50 LYS CA C 61.111 0.2 1 428 50 50 LYS CB C 33.272 0.2 1 429 50 50 LYS N N 119.51 0.2 1 430 51 51 MET H H 7.934 0.04 1 431 51 51 MET HA H 4.199 0.04 1 432 51 51 MET HB2 H 1.876 0.04 2 433 51 51 MET HG2 H 2.25 0.04 2 434 51 51 MET CA C 60.407 0.2 1 435 51 51 MET CB C 33.492 0.2 1 436 51 51 MET CG C 29.263 0.2 1 437 51 51 MET N N 119.74 0.2 1 438 52 52 CYS H H 8.545 0.04 1 439 52 52 CYS HA H 4.018 0.04 1 440 52 52 CYS HB2 H 3.245 0.04 2 441 52 52 CYS HB3 H 2.893 0.04 2 442 52 52 CYS CA C 60.109 0.2 1 443 52 52 CYS CB C 40.79 0.2 1 444 52 52 CYS N N 119.16 0.2 1 445 53 53 ALA H H 7.626 0.04 1 446 53 53 ALA HA H 4.182 0.04 1 447 53 53 ALA HB H 1.445 0.04 3 448 53 53 ALA CA C 54.149 0.2 1 449 53 53 ALA CB C 18.492 0.2 1 450 53 53 ALA N N 122.36 0.2 1 451 54 54 THR H H 7.041 0.04 1 452 54 54 THR HA H 4.18 0.04 1 453 54 54 THR HB H 4.343 0.04 1 454 54 54 THR HG2 H 1.315 0.04 2 455 54 54 THR CA C 63.143 0.2 1 456 54 54 THR CB C 71.301 0.2 1 457 54 54 THR CG2 C 21.036 0.2 1 458 54 54 THR N N 107.78 0.2 1 459 55 55 ASN H H 8.071 0.04 1 460 55 55 ASN HA H 4.409 0.04 1 461 55 55 ASN HB2 H 2.943 0.04 2 462 55 55 ASN HD21 H 7.454 0.04 2 463 55 55 ASN HD22 H 6.745 0.04 2 464 55 55 ASN CA C 55.475 0.2 1 465 55 55 ASN CB C 38.226 0.2 1 466 55 55 ASN N N 114.22 0.2 1 467 55 55 ASN ND2 N 113.5 0.2 1 468 56 56 ASN H H 7.751 0.04 1 469 56 56 ASN HA H 4.598 0.04 1 470 56 56 ASN HB2 H 2.837 0.04 2 471 56 56 ASN HB3 H 2.528 0.04 2 472 56 56 ASN HD21 H 7.527 0.04 2 473 56 56 ASN HD22 H 6.768 0.04 2 474 56 56 ASN CA C 53.301 0.2 1 475 56 56 ASN CB C 38.408 0.2 1 476 56 56 ASN N N 117.4 0.2 1 477 56 56 ASN ND2 N 112.86 0.2 1 478 57 57 LEU H H 8.623 0.04 1 479 57 57 LEU HA H 3.783 0.04 1 480 57 57 LEU HB2 H 1.641 0.04 2 481 57 57 LEU HB3 H 1.429 0.04 2 482 57 57 LEU CA C 58.796 0.2 1 483 57 57 LEU CB C 42.709 0.2 1 484 57 57 LEU N N 127.19 0.2 1 485 58 58 GLU H H 8.353 0.04 1 486 58 58 GLU HA H 3.792 0.04 1 487 58 58 GLU HB2 H 2.029 0.04 2 488 58 58 GLU HG2 H 2.394 0.04 2 489 58 58 GLU CA C 60.263 0.2 1 490 58 58 GLU CB C 27.565 0.2 1 491 58 58 GLU CG C 34.069 0.2 1 492 58 58 GLU N N 117.37 0.2 1 493 59 59 GLN H H 7.434 0.04 1 494 59 59 GLN HA H 3.85 0.04 1 495 59 59 GLN HB2 H 1.909 0.04 2 496 59 59 GLN HE21 H 7.317 0.04 2 497 59 59 GLN HE22 H 6.629 0.04 2 498 59 59 GLN HG2 H 2.201 0.04 2 499 59 59 GLN CA C 58.858 0.2 1 500 59 59 GLN CB C 28.858 0.2 1 501 59 59 GLN CG C 34.31 0.2 1 502 59 59 GLN N N 119.73 0.2 1 503 59 59 GLN NE2 N 111.95 0.2 1 504 60 60 ALA H H 8.043 0.04 1 505 60 60 ALA HA H 4.09 0.04 1 506 60 60 ALA HB H 1.528 0.04 2 507 60 60 ALA CA C 55.496 0.2 1 508 60 60 ALA CB C 19.168 0.2 1 509 60 60 ALA N N 124.01 0.2 1 510 61 61 MET H H 8.69 0.04 1 511 61 61 MET HA H 4.24 0.04 1 512 61 61 MET HB2 H 2.415 0.04 2 513 61 61 MET HB3 H 2.103 0.04 2 514 61 61 MET HG2 H 2.822 0.04 2 515 61 61 MET CA C 59.964 0.2 1 516 61 61 MET CB C 34.709 0.2 1 517 61 61 MET CG C 35.004 0.2 1 518 61 61 MET N N 114.84 0.2 1 519 62 62 SER H H 7.697 0.04 1 520 62 62 SER HA H 4.527 0.04 1 521 62 62 SER HB2 H 3.963 0.04 2 522 62 62 SER HB3 H 3.887 0.04 2 523 62 62 SER CA C 61.59 0.2 1 524 62 62 SER CB C 63.726 0.2 1 525 62 62 SER N N 115.29 0.2 1 526 63 63 VAL H H 6.876 0.04 1 527 63 63 VAL HA H 3.366 0.04 1 528 63 63 VAL HB H 1.222 0.04 1 529 63 63 VAL HG1 H 0.744 0.04 2 530 63 63 VAL HG2 H 0.108 0.04 2 531 63 63 VAL CA C 65.247 0.2 1 532 63 63 VAL CB C 32.621 0.2 1 533 63 63 VAL CG1 C 22.842 0.2 2 534 63 63 VAL CG2 C 21.339 0.2 2 535 63 63 VAL N N 120.72 0.2 1 536 64 64 TYR H H 6.677 0.04 1 537 64 64 TYR HA H 4.274 0.04 1 538 64 64 TYR HB2 H 2.515 0.04 2 539 64 64 TYR HB3 H 1.751 0.04 2 540 64 64 TYR HD1 H 6.814 0.04 3 541 64 64 TYR HE1 H 6.538 0.04 3 542 64 64 TYR CA C 57.735 0.2 1 543 64 64 TYR CB C 42.007 0.2 1 544 64 64 TYR CD1 C 132.89 0.2 3 545 64 64 TYR CE1 C 118.7 0.2 3 546 64 64 TYR N N 115.32 0.2 1 547 65 65 PHE H H 8.052 0.04 1 548 65 65 PHE HA H 5.16 0.04 1 549 65 65 PHE HB2 H 3.109 0.04 2 550 65 65 PHE HB3 H 2.507 0.04 2 551 65 65 PHE HD1 H 7.317 0.04 3 552 65 65 PHE HE1 H 7.047 0.04 3 553 65 65 PHE HZ H 6.978 0.04 1 554 65 65 PHE CA C 56.486 0.2 1 555 65 65 PHE CB C 43.296 0.2 1 556 65 65 PHE CD1 C 133.05 0.2 3 557 65 65 PHE CE1 C 128.91 0.2 3 558 65 65 PHE CZ C 130.4 0.2 1 559 65 65 PHE N N 117.41 0.2 1 560 66 66 THR H H 8.302 0.04 1 561 66 66 THR HA H 4.657 0.04 1 562 66 66 THR HB H 4.331 0.04 1 563 66 66 THR HG2 H 1.207 0.04 2 564 66 66 THR CA C 60.932 0.2 1 565 66 66 THR CB C 71.138 0.2 1 566 66 66 THR CG2 C 21.9 0.2 1 567 66 66 THR N N 111.43 0.2 1 568 67 67 ASN H H 9.025 0.04 1 569 67 67 ASN HA H 4.223 0.04 1 570 67 67 ASN HB2 H 2.734 0.04 2 571 67 67 ASN HB3 H 2.677 0.04 2 572 67 67 ASN HD21 H 7.563 0.04 2 573 67 67 ASN HD22 H 6.867 0.04 2 574 67 67 ASN CA C 57.459 0.2 1 575 67 67 ASN CB C 38.18 0.2 1 576 67 67 ASN N N 120.12 0.2 1 577 67 67 ASN ND2 N 112.93 0.2 1 578 68 68 GLU H H 8.403 0.04 1 579 68 68 GLU HA H 3.956 0.04 1 580 68 68 GLU HB2 H 2.02 0.04 2 581 68 68 GLU HB3 H 1.897 0.04 2 582 68 68 GLU HG2 H 2.457 0.04 2 583 68 68 GLU CA C 59.7 0.2 1 584 68 68 GLU CB C 28.105 0.2 1 585 68 68 GLU CG C 33.838 0.2 1 586 68 68 GLU N N 120.22 0.2 1 587 69 69 GLN H H 7.411 0.04 1 588 69 69 GLN HA H 3.822 0.04 1 589 69 69 GLN HB2 H 2.604 0.04 2 590 69 69 GLN HB3 H 1.78 0.04 2 591 69 69 GLN HE21 H 7.167 0.04 2 592 69 69 GLN HE22 H 6.72 0.04 2 593 69 69 GLN HG2 H 2.856 0.04 2 594 69 69 GLN HG3 H 2.43 0.04 2 595 69 69 GLN CA C 58.952 0.2 1 596 69 69 GLN CB C 28.418 0.2 1 597 69 69 GLN N N 120.94 0.2 1 598 69 69 GLN NE2 N 108.37 0.2 1 599 70 70 ILE H H 8.327 0.04 1 600 70 70 ILE HA H 3.036 0.04 1 601 70 70 ILE HB H 1.74 0.04 1 602 70 70 ILE HD1 H 0.565 0.04 2 603 70 70 ILE HG12 H 1.403 0.04 2 604 70 70 ILE HG2 H 0.666 0.04 2 605 70 70 ILE CA C 66.926 0.2 1 606 70 70 ILE CB C 38.603 0.2 1 607 70 70 ILE CD1 C 14.08 0.2 1 608 70 70 ILE CG1 C 27.576 0.2 1 609 70 70 ILE CG2 C 17.413 0.2 1 610 70 70 ILE N N 120.56 0.2 1 611 71 71 LYS H H 7.554 0.04 1 612 71 71 LYS HA H 3.909 0.04 1 613 71 71 LYS HB2 H 1.909 0.04 2 614 71 71 LYS HB3 H 1.749 0.04 2 615 71 71 LYS CA C 60.156 0.2 1 616 71 71 LYS CB C 32.294 0.2 1 617 71 71 LYS N N 121.04 0.2 1 618 72 72 GLU H H 7.885 0.04 1 619 72 72 GLU HA H 3.989 0.04 1 620 72 72 GLU HB2 H 2.226 0.04 2 621 72 72 GLU HG2 H 2.641 0.04 2 622 72 72 GLU CA C 60.266 0.2 1 623 72 72 GLU CB C 30.213 0.2 1 624 72 72 GLU CG C 36.158 0.2 1 625 72 72 GLU N N 119.67 0.2 1 626 73 73 ILE H H 8.193 0.04 1 627 73 73 ILE HA H 3.312 0.04 1 628 73 73 ILE HB H 1.484 0.04 1 629 73 73 ILE HD1 H -0.337 0.04 2 630 73 73 ILE HG12 H 1.573 0.04 2 631 73 73 ILE HG13 H 0.391 0.04 2 632 73 73 ILE HG2 H 0.663 0.04 2 633 73 73 ILE CA C 66.52 0.2 1 634 73 73 ILE CB C 38.344 0.2 1 635 73 73 ILE CD1 C 13.552 0.2 1 636 73 73 ILE CG1 C 31.444 0.2 1 637 73 73 ILE CG2 C 17.032 0.2 1 638 73 73 ILE N N 121.39 0.2 1 639 74 74 HIS H H 8.624 0.04 1 640 74 74 HIS HA H 4.174 0.04 1 641 74 74 HIS HB2 H 3.268 0.04 2 642 74 74 HIS HD2 H 7.319 0.04 1 643 74 74 HIS HE1 H 8.581 0.04 1 644 74 74 HIS CA C 59.179 0.2 1 645 74 74 HIS CB C 28.498 0.2 1 646 74 74 HIS CD2 C 121.68 0.2 1 647 74 74 HIS CE1 C 137.43 0.2 1 648 74 74 HIS N N 119.43 0.2 1 649 75 75 ASP H H 8.824 0.04 1 650 75 75 ASP HA H 4.276 0.04 1 651 75 75 ASP HB2 H 2.829 0.04 2 652 75 75 ASP CA C 56.474 0.2 1 653 75 75 ASP CB C 38.1 0.2 1 654 75 75 ASP N N 119.98 0.2 1 655 76 76 ALA H H 8.064 0.04 1 656 76 76 ALA HA H 4.012 0.04 1 657 76 76 ALA HB H 1.373 0.04 2 658 76 76 ALA CA C 54.988 0.2 1 659 76 76 ALA CB C 20.747 0.2 1 660 76 76 ALA N N 125.03 0.2 1 661 77 77 ALA H H 8.659 0.04 1 662 77 77 ALA HA H 3.613 0.04 1 663 77 77 ALA HB H 1.302 0.04 2 664 77 77 ALA CA C 55.772 0.2 1 665 77 77 ALA CB C 18.217 0.2 1 666 77 77 ALA N N 122.06 0.2 1 667 78 78 THR H H 7.651 0.04 1 668 78 78 THR HA H 3.762 0.04 1 669 78 78 THR HB H 4.105 0.04 1 670 78 78 THR HG2 H 1.052 0.04 2 671 78 78 THR CA C 66.36 0.2 1 672 78 78 THR CB C 68.873 0.2 1 673 78 78 THR CG2 C 22.076 0.2 1 674 78 78 THR N N 113.58 0.2 1 675 79 79 ALA H H 7.291 0.04 1 676 79 79 ALA HA H 4.022 0.04 1 677 79 79 ALA HB H 1.301 0.04 2 678 79 79 ALA CA C 54.713 0.2 1 679 79 79 ALA CB C 18.695 0.2 1 680 79 79 ALA N N 123.33 0.2 1 681 80 80 CYS H H 7.781 0.04 1 682 80 80 CYS HA H 4.295 0.04 1 683 80 80 CYS HB2 H 2.971 0.04 2 684 80 80 CYS CA C 57.577 0.2 1 685 80 80 CYS CB C 43.192 0.2 1 686 80 80 CYS N N 115.19 0.2 1 687 81 81 ASP H H 7.323 0.04 1 688 81 81 ASP HA H 4.743 0.04 1 689 81 81 ASP HB2 H 2.893 0.04 2 690 81 81 ASP HB3 H 2.664 0.04 2 691 81 81 ASP CA C 52.419 0.2 1 692 81 81 ASP CB C 40.376 0.2 1 693 81 81 ASP N N 121.57 0.2 1 694 82 82 PRO HA H 4.312 0.04 1 695 82 82 PRO HB2 H 2.213 0.04 2 696 82 82 PRO HB3 H 1.863 0.04 2 697 82 82 PRO HD2 H 3.926 0.04 2 698 82 82 PRO HG2 H 2.149 0.04 2 699 82 82 PRO CA C 64.427 0.2 1 700 82 82 PRO CB C 32.685 0.2 1 701 82 82 PRO CD C 51.268 0.2 1 702 83 83 GLU H H 8.036 0.04 1 703 83 83 GLU HA H 4.126 0.04 1 704 83 83 GLU HB2 H 1.987 0.04 2 705 83 83 GLU HB3 H 1.84 0.04 2 706 83 83 GLU HG2 H 2.345 0.04 2 707 83 83 GLU CA C 56.523 0.2 1 708 83 83 GLU CB C 28.819 0.2 1 709 83 83 GLU CG C 33.956 0.2 1 710 83 83 GLU N N 118.55 0.2 1 711 84 84 ALA H H 7.695 0.04 1 712 84 84 ALA HA H 4.083 0.04 1 713 84 84 ALA HB H 1.219 0.04 2 714 84 84 ALA CA C 52.963 0.2 1 715 84 84 ALA CB C 19.516 0.2 1 716 84 84 ALA N N 123.73 0.2 1 717 85 85 HIS H H 8.078 0.04 1 718 85 85 HIS HA H 4.529 0.04 1 719 85 85 HIS HB2 H 3.132 0.04 2 720 85 85 HIS HB3 H 3.021 0.04 2 721 85 85 HIS HD2 H 7.176 0.04 5 722 85 85 HIS HE1 H 8.509 0.04 5 723 85 85 HIS CA C 55.48 0.2 1 724 85 85 HIS CB C 29.115 0.2 1 725 85 85 HIS CD2 C 120.3 0.2 5 726 85 85 HIS CE1 C 136.63 0.2 5 727 85 85 HIS N N 117.03 0.2 1 728 86 86 HIS H H 8.352 0.04 1 729 86 86 HIS HA H 4.596 0.04 1 730 86 86 HIS HB2 H 3.157 0.04 2 731 86 86 HIS HB3 H 3.02 0.04 2 732 86 86 HIS HD2 H 7.177 0.04 5 733 86 86 HIS HE1 H 8.506 0.04 5 734 86 86 HIS CA C 55.496 0.2 1 735 86 86 HIS CB C 29.414 0.2 1 736 86 86 HIS CD2 C 120.31 0.2 5 737 86 86 HIS CE1 C 136.64 0.2 5 738 86 86 HIS N N 120.17 0.2 1 739 87 87 GLU H H 8.3 0.04 1 740 87 87 GLU HA H 4.194 0.04 1 741 87 87 GLU HB2 H 1.849 0.04 2 742 87 87 GLU HG2 H 2.282 0.04 2 743 87 87 GLU CA C 56.264 0.2 1 744 87 87 GLU CB C 29.329 0.2 1 745 87 87 GLU CG C 33.508 0.2 1 746 87 87 GLU N N 121.85 0.2 1 747 88 88 HIS H H 8.524 0.04 1 748 88 88 HIS HA H 4.597 0.04 1 749 88 88 HIS HB2 H 3.101 0.04 2 750 88 88 HIS HD2 H 7.177 0.04 5 751 88 88 HIS HE1 H 8.507 0.04 5 752 88 88 HIS CA C 55.621 0.2 1 753 88 88 HIS CB C 29.15 0.2 1 754 88 88 HIS CD2 C 120.31 0.2 5 755 88 88 HIS CE1 C 136.64 0.2 5 756 88 88 HIS N N 119.75 0.2 1 757 89 89 ASP H H 8.343 0.04 1 758 89 89 ASP HA H 4.579 0.04 1 759 89 89 ASP HB2 H 3.105 0.04 2 760 89 89 ASP CA C 53.805 0.2 1 761 89 89 ASP CB C 38.56 0.2 1 762 89 89 ASP N N 120.95 0.2 1 763 90 90 HIS HD2 H 7.177 0.04 5 764 90 90 HIS HE1 H 8.502 0.04 5 765 90 90 HIS CD2 C 120.31 0.2 5 766 90 90 HIS CE1 C 136.65 0.2 5 stop_ save_