data_18636 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N resonance assignment of the soluble form of the Lipid-modified Azurin from Neisseria gonorrhoeae ; _BMRB_accession_number 18636 _BMRB_flat_file_name bmr18636.str _Entry_type original _Submission_date 2012-08-03 _Accession_date 2012-08-03 _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 Pauleta Sofia R. . 2 Matzapetakis Manolis . . 3 Nobrega Claudia S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 707 "13C chemical shifts" 544 "15N chemical shifts" 139 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-19 update BMRB 'update entry citation' 2012-10-18 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 13C and 15N resonance assignment of the soluble form of the Lipid-modified Azurin from Neisseria gonorrhoeae.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23070845 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nobrega Claudia S. . 2 Matzapetakis Manolis . . 3 Pauleta Sofia R. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 7 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 311 _Page_last 314 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name MS1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Laz $Laz stop_ _System_molecular_weight 13630.2539 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'free and bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Laz _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Laz _Molecular_mass 13630.2539 _Mol_thiol_state 'free and bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 130 _Mol_residue_sequence ; ATAGNCAATVESNDNMQFNT KDIQVSKACKEFTITLKHTG TQPKASMGHNLVIAKAEDMD GVFKDGVGAADTDYVKPDDA RVVAHTKLIGGGEESSLTLD PAKLADGDYKFACTFPGHGA LMNGKVTLVD ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 THR 3 ALA 4 GLY 5 ASN 6 CYS 7 ALA 8 ALA 9 THR 10 VAL 11 GLU 12 SER 13 ASN 14 ASP 15 ASN 16 MET 17 GLN 18 PHE 19 ASN 20 THR 21 LYS 22 ASP 23 ILE 24 GLN 25 VAL 26 SER 27 LYS 28 ALA 29 CYS 30 LYS 31 GLU 32 PHE 33 THR 34 ILE 35 THR 36 LEU 37 LYS 38 HIS 39 THR 40 GLY 41 THR 42 GLN 43 PRO 44 LYS 45 ALA 46 SER 47 MET 48 GLY 49 HIS 50 ASN 51 LEU 52 VAL 53 ILE 54 ALA 55 LYS 56 ALA 57 GLU 58 ASP 59 MET 60 ASP 61 GLY 62 VAL 63 PHE 64 LYS 65 ASP 66 GLY 67 VAL 68 GLY 69 ALA 70 ALA 71 ASP 72 THR 73 ASP 74 TYR 75 VAL 76 LYS 77 PRO 78 ASP 79 ASP 80 ALA 81 ARG 82 VAL 83 VAL 84 ALA 85 HIS 86 THR 87 LYS 88 LEU 89 ILE 90 GLY 91 GLY 92 GLY 93 GLU 94 GLU 95 SER 96 SER 97 LEU 98 THR 99 LEU 100 ASP 101 PRO 102 ALA 103 LYS 104 LEU 105 ALA 106 ASP 107 GLY 108 ASP 109 TYR 110 LYS 111 PHE 112 ALA 113 CYS 114 THR 115 PHE 116 PRO 117 GLY 118 HIS 119 GLY 120 ALA 121 LEU 122 MET 123 ASN 124 GLY 125 LYS 126 VAL 127 THR 128 LEU 129 VAL 130 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 3AY2 "Crystal Structure Of Neisserial Azurin" 98.46 167 100.00 100.00 2.38e-88 EMBL CAA29561 "unnamed protein product [Neisseria gonorrhoeae]" 98.46 183 100.00 100.00 3.83e-88 EMBL CAA68589 "unnamed protein product [Neisseria meningitidis]" 98.46 183 100.00 100.00 2.40e-88 EMBL CAM10669 "H.8 outer membrane protein [Neisseria meningitidis FAM18]" 98.46 201 100.00 100.00 2.23e-87 EMBL CAX49737 "H.8 outer-membrane lipoprotein [Neisseria meningitidis 8013]" 98.46 183 100.00 100.00 2.40e-88 EMBL CBA03903 "Azurin [Neisseria meningitidis alpha275]" 98.46 174 98.44 99.22 3.65e-87 GB AAF41888 "H.8 outer membrane protein [Neisseria meningitidis MC58]" 98.46 183 98.44 100.00 2.56e-87 GB AAW89678 "membrane protein [Neisseria gonorrhoeae FA 1090]" 98.46 183 100.00 100.00 3.83e-88 GB ABX73607 "H.8 outer membrane protein [Neisseria meningitidis 053442]" 98.46 183 97.66 99.22 1.28e-86 GB ACF29476 "H.8 outer membrane protein [Neisseria gonorrhoeae NCCP11945]" 98.46 201 100.00 100.00 1.96e-87 GB ADO31997 "H.8 outer membrane protein [Neisseria meningitidis alpha710]" 97.69 183 98.43 100.00 7.61e-87 PRF 1406258A "gonococcal H.8 antigen" 98.46 183 100.00 100.00 3.83e-88 REF NP_274540 "outer membrane protein [Neisseria meningitidis MC58]" 98.46 183 98.44 100.00 2.56e-87 REF WP_002212858 "membrane protein [Neisseria meningitidis]" 98.46 188 99.22 99.22 3.18e-87 REF WP_002219011 "membrane protein [Neisseria meningitidis]" 97.69 183 98.43 100.00 7.61e-87 REF WP_002220564 "hypothetical protein [Neisseria meningitidis]" 98.46 183 99.22 100.00 6.83e-88 REF WP_002222228 "membrane protein [Neisseria meningitidis]" 98.46 183 99.22 100.00 1.03e-87 SP P07211 "RecName: Full=Outer membrane protein H.8; Flags: Precursor" 98.46 183 100.00 100.00 3.83e-88 SP P07212 "RecName: Full=Outer membrane protein H.8; Flags: Precursor" 98.46 183 100.00 100.00 2.40e-88 SP P57026 "RecName: Full=Outer membrane protein H.8; Flags: Precursor" 98.46 183 98.44 100.00 2.56e-87 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 $Laz b-proteobacteria 485 Bacteria . Neisseria gonorrhoeae Laz stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Cell_line _Vector_name $Laz 'recombinant technology' undefined undefined undefined E.coli BL21(DE3) pET21c stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_13C15NLaz _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Laz 1.5 mM '[U-98% 13C; U-98% 15N]' Phosphate 20.0 mM 'natural abundance' Azide 1.0 mM 'natural abundance' Ascorbate 5.0 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_15NLaz _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Laz 1.0 mM '[U-98% 15N]' Phosphate 20 mM 'natural abundance' Azide 1 mM 'natural abundance' Ascorbate 5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Cara _Saveframe_category software _Name CARA _Version 1.8 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task Assignment stop_ _Details . save_ save_CcpNmr_Analysis _Saveframe_category software _Name ANALYSIS _Version 2.2 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task 'data analysis' stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ save_Topspin _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task Processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N HSQC' _Sample_label $13C15NLaz save_ save_b_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name b_HNCO _Sample_label $13C15NLaz save_ save_b_HNcaCo_3 _Saveframe_category NMR_applied_experiment _Experiment_name b_HNcaCo _Sample_label $13C15NLaz save_ save_b_HNcoCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name b_HNcoCACB _Sample_label $13C15NLaz save_ save_b_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name b_HNCACB _Sample_label $13C15NLaz save_ save_13C_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name 13C_HSQC _Sample_label $13C15NLaz save_ save_hCCH_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name hCCH_TOCSY _Sample_label $13C15NLaz save_ save_HNHA_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label $15NLaz save_ save_13C_HSQC_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '13C HSQC NOESY' _Sample_label $13C15NLaz save_ save_15N_HSQC_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '15N HSQC NOESY' _Sample_label $13C15NLaz save_ save_J2_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name 'J2 HSQC' _Sample_label $13C15NLaz save_ ####################### # Sample conditions # ####################### save_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.035 . M pH 7.000 . pH pressure 1.000 . atm temperature 298.000 . 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 HDO H 1 protons ppm 4.7 internal indirect . . . 1.0 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 _Saveframe_category assigned_chemical_shifts _Details 'Origin xeasy file E:/Projects/Laz/cara/Laz5.prot' loop_ _Experiment_label '15N HSQC' b_HNCO b_HNcaCo b_HNcoCACB b_HNCACB 13C_HSQC hCCH_TOCSY HNHA '13C HSQC NOESY' '15N HSQC NOESY' 'J2 HSQC' stop_ loop_ _Sample_label $13C15NLaz $15NLaz stop_ _Sample_conditions_label $1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Laz _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 ALA HA H 4.135 0.02 1 2 1 1 ALA HB H 1.192 0.02 1 3 1 1 ALA C C 177.975 0.30 1 4 1 1 ALA CA C 52.053 0.30 1 5 1 1 ALA CB C 19.146 0.30 1 6 2 2 THR H H 7.889 0.02 1 7 2 2 THR HA H 4.175 0.02 1 8 2 2 THR HB H 4.101 0.02 1 9 2 2 THR HG2 H 1.053 0.02 1 10 2 2 THR C C 174.361 0.30 1 11 2 2 THR CA C 61.490 0.30 1 12 2 2 THR CB C 69.846 0.30 1 13 2 2 THR CG2 C 21.584 0.30 1 14 2 2 THR N N 112.599 0.30 1 15 3 3 ALA H H 8.362 0.02 1 16 3 3 ALA HA H 4.210 0.02 1 17 3 3 ALA HB H 1.253 0.02 1 18 3 3 ALA C C 177.831 0.30 1 19 3 3 ALA CA C 52.482 0.30 1 20 3 3 ALA CB C 19.315 0.30 1 21 3 3 ALA N N 127.234 0.30 1 22 4 4 GLY H H 8.254 0.02 1 23 4 4 GLY HA2 H 3.808 0.02 1 24 4 4 GLY HA3 H 3.808 0.02 1 25 4 4 GLY C C 173.754 0.30 1 26 4 4 GLY CA C 45.086 0.30 1 27 4 4 GLY N N 108.381 0.30 1 28 5 5 ASN H H 8.260 0.02 1 29 5 5 ASN HA H 4.615 0.02 1 30 5 5 ASN HB2 H 2.681 0.02 1 31 5 5 ASN HB3 H 2.681 0.02 1 32 5 5 ASN HD21 H 7.455 0.02 1 33 5 5 ASN HD22 H 6.755 0.02 1 34 5 5 ASN C C 175.553 0.30 1 35 5 5 ASN CA C 53.728 0.30 1 36 5 5 ASN CB C 38.443 0.30 1 37 5 5 ASN CG C 176.979 0.30 1 38 5 5 ASN N N 118.196 0.30 1 39 5 5 ASN ND2 N 112.424 0.30 1 40 6 6 CYS HA H 4.771 0.02 1 41 6 6 CYS HB2 H 3.921 0.02 1 42 6 6 CYS HB3 H 3.921 0.02 1 43 6 6 CYS C C 172.749 0.30 1 44 6 6 CYS CA C 54.276 0.30 1 45 6 6 CYS CB C 38.959 0.30 1 46 7 7 ALA H H 7.019 0.02 1 47 7 7 ALA HA H 4.462 0.02 1 48 7 7 ALA HB H 0.876 0.02 1 49 7 7 ALA C C 175.574 0.30 1 50 7 7 ALA CA C 50.293 0.30 1 51 7 7 ALA CB C 22.153 0.30 1 52 7 7 ALA N N 120.860 0.30 1 53 8 8 ALA H H 8.171 0.02 1 54 8 8 ALA HA H 4.570 0.02 1 55 8 8 ALA HB H 1.284 0.02 1 56 8 8 ALA C C 176.008 0.30 1 57 8 8 ALA CA C 51.217 0.30 1 58 8 8 ALA CB C 22.634 0.30 1 59 8 8 ALA N N 121.083 0.30 1 60 9 9 THR H H 8.592 0.02 1 61 9 9 THR HA H 4.991 0.02 1 62 9 9 THR HB H 3.727 0.02 1 63 9 9 THR HG2 H 0.895 0.02 1 64 9 9 THR C C 173.211 0.30 1 65 9 9 THR CA C 61.343 0.30 1 66 9 9 THR CB C 70.478 0.30 1 67 9 9 THR CG2 C 21.741 0.30 1 68 9 9 THR N N 117.868 0.30 1 69 10 10 VAL H H 9.339 0.02 1 70 10 10 VAL HA H 3.997 0.02 1 71 10 10 VAL HB H 1.310 0.02 1 72 10 10 VAL HG1 H 0.430 0.02 2 73 10 10 VAL HG2 H 0.191 0.02 2 74 10 10 VAL C C 173.364 0.30 1 75 10 10 VAL CA C 60.772 0.30 1 76 10 10 VAL CB C 34.236 0.30 1 77 10 10 VAL CG1 C 21.287 0.30 2 78 10 10 VAL CG2 C 20.373 0.30 2 79 10 10 VAL N N 129.960 0.30 1 80 11 11 GLU H H 8.115 0.02 1 81 11 11 GLU HA H 5.212 0.02 1 82 11 11 GLU HB2 H 1.888 0.02 2 83 11 11 GLU HB3 H 1.479 0.02 2 84 11 11 GLU HG2 H 2.179 0.02 2 85 11 11 GLU HG3 H 1.849 0.02 2 86 11 11 GLU C C 175.224 0.30 1 87 11 11 GLU CA C 54.101 0.30 1 88 11 11 GLU CB C 32.134 0.30 1 89 11 11 GLU CG C 36.253 0.30 1 90 11 11 GLU N N 123.147 0.30 1 91 12 12 SER H H 8.793 0.02 1 92 12 12 SER HA H 5.199 0.02 1 93 12 12 SER HB2 H 3.303 0.02 2 94 12 12 SER HB3 H 2.933 0.02 2 95 12 12 SER C C 172.748 0.30 1 96 12 12 SER CA C 55.949 0.30 1 97 12 12 SER CB C 67.068 0.30 1 98 12 12 SER N N 115.944 0.30 1 99 13 13 ASN H H 6.950 0.02 1 100 13 13 ASN HA H 4.784 0.02 1 101 13 13 ASN HB2 H 3.191 0.02 2 102 13 13 ASN HB3 H 2.697 0.02 2 103 13 13 ASN HD21 H 7.344 0.02 1 104 13 13 ASN HD22 H 6.963 0.02 1 105 13 13 ASN C C 176.189 0.30 1 106 13 13 ASN CA C 52.171 0.30 1 107 13 13 ASN CB C 39.730 0.30 1 108 13 13 ASN CG C 177.087 0.30 1 109 13 13 ASN N N 116.313 0.30 1 110 13 13 ASN ND2 N 111.828 0.30 1 111 14 14 ASP H H 8.232 0.02 1 112 14 14 ASP HA H 4.860 0.02 1 113 14 14 ASP HB2 H 2.408 0.02 1 114 14 14 ASP HB3 H 2.408 0.02 1 115 14 14 ASP C C 175.099 0.30 1 116 14 14 ASP CA C 56.022 0.30 1 117 14 14 ASP CB C 40.475 0.30 1 118 14 14 ASP N N 117.530 0.30 1 119 15 15 ASN H H 7.801 0.02 1 120 15 15 ASN HA H 4.702 0.02 1 121 15 15 ASN HB2 H 2.725 0.02 2 122 15 15 ASN HB3 H 2.246 0.02 2 123 15 15 ASN HD21 H 7.068 0.02 1 124 15 15 ASN HD22 H 6.715 0.02 1 125 15 15 ASN C C 173.976 0.30 1 126 15 15 ASN CA C 51.913 0.30 1 127 15 15 ASN CB C 38.830 0.30 1 128 15 15 ASN CG C 177.397 0.30 1 129 15 15 ASN N N 116.833 0.30 1 130 15 15 ASN ND2 N 111.983 0.30 1 131 16 16 MET H H 7.284 0.02 1 132 16 16 MET HA H 3.490 0.02 1 133 16 16 MET HB2 H 1.773 0.02 1 134 16 16 MET HB3 H 1.773 0.02 1 135 16 16 MET HG2 H 1.688 0.02 2 136 16 16 MET HG3 H 1.550 0.02 2 137 16 16 MET HE H 1.717 0.02 1 138 16 16 MET C C 172.327 0.30 1 139 16 16 MET CA C 56.653 0.30 1 140 16 16 MET CB C 30.647 0.30 1 141 16 16 MET CG C 32.046 0.30 1 142 16 16 MET CE C 16.879 0.30 1 143 16 16 MET N N 113.146 0.30 1 144 17 17 GLN H H 6.367 0.02 1 145 17 17 GLN HA H 4.331 0.02 1 146 17 17 GLN HB2 H 1.739 0.02 2 147 17 17 GLN HB3 H 1.544 0.02 2 148 17 17 GLN HG2 H 1.997 0.02 2 149 17 17 GLN HG3 H 2.114 0.02 2 150 17 17 GLN HE21 H 7.336 0.02 1 151 17 17 GLN HE22 H 6.691 0.02 1 152 17 17 GLN C C 177.196 0.30 1 153 17 17 GLN CA C 54.171 0.30 1 154 17 17 GLN CB C 31.980 0.30 1 155 17 17 GLN CG C 33.271 0.30 1 156 17 17 GLN CD C 181.350 0.30 1 157 17 17 GLN N N 110.883 0.30 1 158 17 17 GLN NE2 N 112.238 0.30 1 159 18 18 PHE H H 8.646 0.02 1 160 18 18 PHE HA H 5.694 0.02 1 161 18 18 PHE HB2 H 3.114 0.02 2 162 18 18 PHE HB3 H 3.003 0.02 2 163 18 18 PHE HD1 H 7.009 0.02 3 164 18 18 PHE HD2 H 7.009 0.02 3 165 18 18 PHE HE1 H 6.979 0.02 3 166 18 18 PHE HE2 H 6.979 0.02 3 167 18 18 PHE C C 177.304 0.30 1 168 18 18 PHE CA C 55.602 0.30 1 169 18 18 PHE CB C 41.590 0.30 1 170 18 18 PHE CD1 C 131.169 0.30 3 171 18 18 PHE CD2 C 131.169 0.30 3 172 18 18 PHE CE1 C 129.718 0.30 3 173 18 18 PHE CE2 C 129.718 0.30 3 174 18 18 PHE N N 120.153 0.30 1 175 19 19 ASN H H 8.468 0.02 1 176 19 19 ASN HA H 4.558 0.02 1 177 19 19 ASN HB2 H 3.147 0.02 2 178 19 19 ASN HB3 H 2.553 0.02 2 179 19 19 ASN HD21 H 7.623 0.02 1 180 19 19 ASN HD22 H 7.479 0.02 1 181 19 19 ASN C C 174.056 0.30 1 182 19 19 ASN CA C 52.996 0.30 1 183 19 19 ASN CB C 37.954 0.30 1 184 19 19 ASN CG C 178.807 0.30 1 185 19 19 ASN N N 118.406 0.30 1 186 19 19 ASN ND2 N 114.686 0.30 1 187 20 20 THR H H 6.970 0.02 1 188 20 20 THR HA H 4.553 0.02 1 189 20 20 THR HB H 3.934 0.02 1 190 20 20 THR HG2 H 0.779 0.02 1 191 20 20 THR C C 171.883 0.30 1 192 20 20 THR CA C 59.479 0.30 1 193 20 20 THR CB C 69.583 0.30 1 194 20 20 THR CG2 C 19.764 0.30 1 195 20 20 THR N N 112.198 0.30 1 196 21 21 LYS HA H 4.625 0.02 1 197 21 21 LYS HB2 H 2.042 0.02 2 198 21 21 LYS HB3 H 1.689 0.02 2 199 21 21 LYS HG2 H 1.457 0.02 1 200 21 21 LYS HG3 H 1.457 0.02 1 201 21 21 LYS HD2 H 1.700 0.02 1 202 21 21 LYS HD3 H 1.700 0.02 1 203 21 21 LYS HE2 H 2.980 0.02 1 204 21 21 LYS HE3 H 2.980 0.02 1 205 21 21 LYS C C 175.811 0.30 1 206 21 21 LYS CA C 55.899 0.30 1 207 21 21 LYS CB C 33.778 0.30 1 208 21 21 LYS CG C 24.729 0.30 1 209 21 21 LYS CD C 28.961 0.30 1 210 21 21 LYS CE C 42.252 0.30 1 211 22 22 ASP H H 8.249 0.02 1 212 22 22 ASP HA H 5.488 0.02 1 213 22 22 ASP HB2 H 2.430 0.02 2 214 22 22 ASP HB3 H 2.303 0.02 2 215 22 22 ASP C C 174.422 0.30 1 216 22 22 ASP CA C 53.899 0.30 1 217 22 22 ASP CB C 43.300 0.30 1 218 22 22 ASP N N 123.782 0.30 1 219 23 23 ILE H H 8.614 0.02 1 220 23 23 ILE HA H 3.875 0.02 1 221 23 23 ILE HB H 1.163 0.02 1 222 23 23 ILE HG12 H 0.905 0.02 2 223 23 23 ILE HG13 H 0.163 0.02 2 224 23 23 ILE HG2 H 0.285 0.02 1 225 23 23 ILE HD1 H -0.521 0.02 1 226 23 23 ILE C C 174.013 0.30 1 227 23 23 ILE CA C 60.581 0.30 1 228 23 23 ILE CB C 40.180 0.30 1 229 23 23 ILE CG1 C 26.777 0.30 1 230 23 23 ILE CG2 C 16.092 0.30 1 231 23 23 ILE CD1 C 13.213 0.30 1 232 23 23 ILE N N 126.184 0.30 1 233 24 24 GLN H H 8.160 0.02 1 234 24 24 GLN HA H 4.691 0.02 1 235 24 24 GLN HB2 H 1.797 0.02 2 236 24 24 GLN HB3 H 1.536 0.02 2 237 24 24 GLN HG2 H 2.150 0.02 2 238 24 24 GLN HG3 H 1.895 0.02 2 239 24 24 GLN HE21 H 7.487 0.02 1 240 24 24 GLN HE22 H 6.561 0.02 1 241 24 24 GLN C C 174.982 0.30 1 242 24 24 GLN CA C 54.661 0.30 1 243 24 24 GLN CB C 28.061 0.30 1 244 24 24 GLN CG C 33.841 0.30 1 245 24 24 GLN CD C 180.318 0.30 1 246 24 24 GLN N N 126.223 0.30 1 247 24 24 GLN NE2 N 111.820 0.30 1 248 25 25 VAL H H 8.676 0.02 1 249 25 25 VAL HA H 2.715 0.02 1 250 25 25 VAL HB H 1.197 0.02 1 251 25 25 VAL HG1 H -0.261 0.02 2 252 25 25 VAL HG2 H -0.246 0.02 2 253 25 25 VAL C C 174.099 0.30 1 254 25 25 VAL CA C 60.294 0.30 1 255 25 25 VAL CB C 33.053 0.30 1 256 25 25 VAL CG1 C 19.992 0.30 2 257 25 25 VAL CG2 C 19.855 0.30 2 258 25 25 VAL N N 125.683 0.30 1 259 26 26 SER H H 6.302 0.02 1 260 26 26 SER HA H 4.284 0.02 1 261 26 26 SER HB2 H 3.801 0.02 1 262 26 26 SER HB3 H 3.801 0.02 1 263 26 26 SER C C 175.900 0.30 1 264 26 26 SER CA C 57.177 0.30 1 265 26 26 SER CB C 63.391 0.30 1 266 26 26 SER N N 120.132 0.30 1 267 27 27 LYS H H 8.939 0.02 1 268 27 27 LYS HA H 3.660 0.02 1 269 27 27 LYS HB2 H 1.652 0.02 1 270 27 27 LYS HB3 H 1.652 0.02 1 271 27 27 LYS HG2 H 1.405 0.02 2 272 27 27 LYS HG3 H 1.364 0.02 2 273 27 27 LYS HD2 H 1.481 0.02 1 274 27 27 LYS HD3 H 1.481 0.02 1 275 27 27 LYS HE2 H 2.690 0.02 1 276 27 27 LYS HE3 H 2.690 0.02 1 277 27 27 LYS C C 176.313 0.30 1 278 27 27 LYS CA C 58.135 0.30 1 279 27 27 LYS CB C 32.724 0.30 1 280 27 27 LYS CG C 25.398 0.30 1 281 27 27 LYS CD C 29.400 0.30 1 282 27 27 LYS CE C 41.842 0.30 1 283 27 27 LYS N N 128.077 0.30 1 284 28 28 ALA H H 7.805 0.02 1 285 28 28 ALA HA H 4.053 0.02 1 286 28 28 ALA HB H 1.265 0.02 1 287 28 28 ALA C C 178.463 0.30 1 288 28 28 ALA CA C 52.663 0.30 1 289 28 28 ALA CB C 18.629 0.30 1 290 28 28 ALA N N 120.284 0.30 1 291 29 29 CYS H H 7.353 0.02 1 292 29 29 CYS HA H 4.369 0.02 1 293 29 29 CYS HB2 H 3.094 0.02 1 294 29 29 CYS HB3 H 3.094 0.02 1 295 29 29 CYS C C 174.112 0.30 1 296 29 29 CYS CA C 56.366 0.30 1 297 29 29 CYS CB C 41.672 0.30 1 298 29 29 CYS N N 117.917 0.30 1 299 30 30 LYS H H 8.768 0.02 1 300 30 30 LYS HA H 3.968 0.02 1 301 30 30 LYS HB2 H 1.728 0.02 1 302 30 30 LYS HB3 H 1.728 0.02 1 303 30 30 LYS HG2 H 1.562 0.02 1 304 30 30 LYS HG3 H 1.562 0.02 1 305 30 30 LYS HD2 H 1.394 0.02 2 306 30 30 LYS HD3 H 1.351 0.02 2 307 30 30 LYS HE2 H 2.859 0.02 1 308 30 30 LYS HE3 H 2.859 0.02 1 309 30 30 LYS C C 176.393 0.30 1 310 30 30 LYS CA C 57.991 0.30 1 311 30 30 LYS CB C 32.058 0.30 1 312 30 30 LYS CG C 28.545 0.30 1 313 30 30 LYS CD C 24.743 0.30 1 314 30 30 LYS CE C 41.994 0.30 1 315 30 30 LYS N N 124.773 0.30 1 316 31 31 GLU H H 7.398 0.02 1 317 31 31 GLU HA H 4.482 0.02 1 318 31 31 GLU HB2 H 1.712 0.02 2 319 31 31 GLU HB3 H 1.641 0.02 2 320 31 31 GLU HG2 H 1.914 0.02 1 321 31 31 GLU HG3 H 1.914 0.02 1 322 31 31 GLU C C 173.517 0.30 1 323 31 31 GLU CA C 54.676 0.30 1 324 31 31 GLU CB C 33.028 0.30 1 325 31 31 GLU CG C 36.015 0.30 1 326 31 31 GLU N N 113.194 0.30 1 327 32 32 PHE H H 9.119 0.02 1 328 32 32 PHE HA H 5.047 0.02 1 329 32 32 PHE HB2 H 2.733 0.02 2 330 32 32 PHE HB3 H 2.209 0.02 2 331 32 32 PHE HD1 H 6.831 0.02 3 332 32 32 PHE HD2 H 6.831 0.02 3 333 32 32 PHE HE1 H 7.059 0.02 3 334 32 32 PHE HE2 H 7.059 0.02 3 335 32 32 PHE C C 174.178 0.30 1 336 32 32 PHE CA C 56.199 0.30 1 337 32 32 PHE CB C 44.718 0.30 1 338 32 32 PHE CD1 C 131.506 0.30 3 339 32 32 PHE CD2 C 131.506 0.30 3 340 32 32 PHE CE1 C 131.488 0.30 3 341 32 32 PHE CE2 C 131.488 0.30 3 342 32 32 PHE N N 126.185 0.30 1 343 33 33 THR H H 7.658 0.02 1 344 33 33 THR HA H 5.098 0.02 1 345 33 33 THR HB H 3.585 0.02 1 346 33 33 THR HG2 H 0.946 0.02 1 347 33 33 THR C C 173.290 0.30 1 348 33 33 THR CA C 61.530 0.30 1 349 33 33 THR CB C 70.592 0.30 1 350 33 33 THR CG2 C 20.503 0.30 1 351 33 33 THR N N 124.838 0.30 1 352 34 34 ILE H H 8.518 0.02 1 353 34 34 ILE HA H 4.682 0.02 1 354 34 34 ILE HB H 1.222 0.02 1 355 34 34 ILE HG12 H 1.541 0.02 2 356 34 34 ILE HG13 H 0.696 0.02 2 357 34 34 ILE HG2 H 0.360 0.02 1 358 34 34 ILE HD1 H 0.464 0.02 1 359 34 34 ILE C C 174.509 0.30 1 360 34 34 ILE CA C 59.709 0.30 1 361 34 34 ILE CB C 40.074 0.30 1 362 34 34 ILE CG1 C 27.882 0.30 1 363 34 34 ILE CG2 C 17.013 0.30 1 364 34 34 ILE CD1 C 13.879 0.30 1 365 34 34 ILE N N 125.410 0.30 1 366 35 35 THR H H 8.624 0.02 1 367 35 35 THR HA H 4.502 0.02 1 368 35 35 THR HB H 3.778 0.02 1 369 35 35 THR HG2 H 0.895 0.02 1 370 35 35 THR C C 171.666 0.30 1 371 35 35 THR CA C 61.883 0.30 1 372 35 35 THR CB C 70.360 0.30 1 373 35 35 THR CG2 C 21.287 0.30 1 374 35 35 THR N N 125.035 0.30 1 375 36 36 LEU H H 9.215 0.02 1 376 36 36 LEU HA H 5.125 0.02 1 377 36 36 LEU HB2 H 1.886 0.02 2 378 36 36 LEU HB3 H 0.909 0.02 2 379 36 36 LEU HG H 1.291 0.02 1 380 36 36 LEU HD1 H 0.716 0.02 2 381 36 36 LEU HD2 H 0.784 0.02 2 382 36 36 LEU C C 174.219 0.30 1 383 36 36 LEU CA C 52.907 0.30 1 384 36 36 LEU CB C 45.253 0.30 1 385 36 36 LEU CG C 27.895 0.30 1 386 36 36 LEU CD1 C 25.654 0.30 2 387 36 36 LEU CD2 C 23.687 0.30 2 388 36 36 LEU N N 129.381 0.30 1 389 37 37 LYS H H 8.743 0.02 1 390 37 37 LYS HA H 4.763 0.02 1 391 37 37 LYS HB2 H 1.763 0.02 2 392 37 37 LYS HB3 H 1.417 0.02 2 393 37 37 LYS HG2 H 1.469 0.02 2 394 37 37 LYS HG3 H 1.429 0.02 2 395 37 37 LYS HD2 H 1.188 0.02 1 396 37 37 LYS HD3 H 1.188 0.02 1 397 37 37 LYS HE2 H 2.699 0.02 1 398 37 37 LYS HE3 H 2.699 0.02 1 399 37 37 LYS C C 175.111 0.30 1 400 37 37 LYS CA C 54.424 0.30 1 401 37 37 LYS CB C 35.671 0.30 1 402 37 37 LYS CG C 29.463 0.30 1 403 37 37 LYS CD C 25.315 0.30 1 404 37 37 LYS CE C 41.809 0.30 1 405 37 37 LYS N N 124.171 0.30 1 406 38 38 HIS H H 8.276 0.02 1 407 38 38 HIS HA H 5.233 0.02 1 408 38 38 HIS HB2 H 3.463 0.02 2 409 38 38 HIS HB3 H 2.308 0.02 2 410 38 38 HIS HD2 H 6.903 0.02 1 411 38 38 HIS HE1 H 7.896 0.02 1 412 38 38 HIS HE2 H 10.897 0.02 1 413 38 38 HIS C C 177.807 0.30 1 414 38 38 HIS CA C 53.772 0.30 1 415 38 38 HIS CB C 31.064 0.30 1 416 38 38 HIS CD2 C 117.466 0.30 1 417 38 38 HIS N N 127.411 0.30 1 418 38 38 HIS ND1 N 248.669 0.30 1 419 38 38 HIS NE2 N 163.275 0.30 1 420 39 39 THR H H 9.285 0.02 1 421 39 39 THR HA H 4.478 0.02 1 422 39 39 THR HB H 4.588 0.02 1 423 39 39 THR HG2 H 1.091 0.02 1 424 39 39 THR C C 176.466 0.30 1 425 39 39 THR CA C 61.319 0.30 1 426 39 39 THR CB C 68.248 0.30 1 427 39 39 THR CG2 C 21.295 0.30 1 428 39 39 THR N N 117.322 0.30 1 429 40 40 GLY H H 9.744 0.02 1 430 40 40 GLY HA2 H 4.446 0.02 2 431 40 40 GLY HA3 H 4.110 0.02 2 432 40 40 GLY C C 172.645 0.30 1 433 40 40 GLY CA C 43.372 0.30 1 434 40 40 GLY N N 112.951 0.30 1 435 41 41 THR H H 10.418 0.02 1 436 41 41 THR HA H 4.248 0.02 1 437 41 41 THR HB H 4.180 0.02 1 438 41 41 THR HG2 H 0.992 0.02 1 439 41 41 THR C C 176.464 0.30 1 440 41 41 THR CA C 60.534 0.30 1 441 41 41 THR CB C 70.324 0.30 1 442 41 41 THR CG2 C 21.593 0.30 1 443 41 41 THR N N 109.373 0.30 1 444 42 42 GLN H H 8.737 0.02 1 445 42 42 GLN HA H 4.195 0.02 1 446 42 42 GLN HB2 H 1.822 0.02 1 447 42 42 GLN HB3 H 1.822 0.02 1 448 42 42 GLN HG2 H 2.283 0.02 2 449 42 42 GLN HG3 H 2.201 0.02 2 450 42 42 GLN HE21 H 7.421 0.02 1 451 42 42 GLN HE22 H 6.654 0.02 1 452 42 42 GLN C C 172.894 0.30 1 453 42 42 GLN CA C 54.812 0.30 1 454 42 42 GLN CB C 29.186 0.30 1 455 42 42 GLN CG C 33.877 0.30 1 456 42 42 GLN CD C 180.098 0.30 1 457 42 42 GLN N N 126.908 0.30 1 458 42 42 GLN NE2 N 112.857 0.30 1 459 43 43 PRO HA H 4.399 0.02 1 460 43 43 PRO HB2 H 2.192 0.02 2 461 43 43 PRO HB3 H 1.959 0.02 2 462 43 43 PRO HG2 H 1.940 0.02 2 463 43 43 PRO HG3 H 1.798 0.02 2 464 43 43 PRO HD2 H 3.595 0.02 2 465 43 43 PRO HD3 H 3.479 0.02 2 466 43 43 PRO C C 177.507 0.30 1 467 43 43 PRO CA C 61.652 0.30 1 468 43 43 PRO CB C 32.286 0.30 1 469 43 43 PRO CG C 27.256 0.30 1 470 43 43 PRO CD C 49.938 0.30 1 471 44 44 LYS H H 8.572 0.02 1 472 44 44 LYS HA H 3.459 0.02 1 473 44 44 LYS HB2 H 1.471 0.02 2 474 44 44 LYS HB3 H 1.448 0.02 2 475 44 44 LYS HG2 H 1.230 0.02 2 476 44 44 LYS HG3 H 1.053 0.02 2 477 44 44 LYS HD2 H 1.486 0.02 1 478 44 44 LYS HD3 H 1.486 0.02 1 479 44 44 LYS HE2 H 2.889 0.02 1 480 44 44 LYS HE3 H 2.889 0.02 1 481 44 44 LYS C C 175.745 0.30 1 482 44 44 LYS CA C 58.012 0.30 1 483 44 44 LYS CB C 31.526 0.30 1 484 44 44 LYS CG C 23.821 0.30 1 485 44 44 LYS CD C 29.772 0.30 1 486 44 44 LYS CE C 41.613 0.30 1 487 44 44 LYS N N 120.442 0.30 1 488 45 45 ALA H H 7.778 0.02 1 489 45 45 ALA HA H 4.113 0.02 1 490 45 45 ALA HB H 1.269 0.02 1 491 45 45 ALA C C 178.297 0.30 1 492 45 45 ALA CA C 53.871 0.30 1 493 45 45 ALA CB C 18.825 0.30 1 494 45 45 ALA N N 116.377 0.30 1 495 46 46 SER H H 7.204 0.02 1 496 46 46 SER HA H 4.574 0.02 1 497 46 46 SER HB2 H 3.661 0.02 1 498 46 46 SER HB3 H 3.661 0.02 1 499 46 46 SER C C 173.960 0.30 1 500 46 46 SER CA C 58.489 0.30 1 501 46 46 SER CB C 64.612 0.30 1 502 46 46 SER N N 108.233 0.30 1 503 47 47 MET H H 7.852 0.02 1 504 47 47 MET HA H 4.039 0.02 1 505 47 47 MET HB2 H 1.754 0.02 2 506 47 47 MET HB3 H 1.505 0.02 2 507 47 47 MET HG2 H 2.521 0.02 2 508 47 47 MET HG3 H 2.296 0.02 2 509 47 47 MET HE H 1.883 0.02 1 510 47 47 MET C C 171.811 0.30 1 511 47 47 MET CA C 52.755 0.30 1 512 47 47 MET CB C 31.414 0.30 1 513 47 47 MET CG C 32.818 0.30 1 514 47 47 MET CE C 16.196 0.30 1 515 47 47 MET N N 123.584 0.30 1 516 48 48 GLY H H 5.767 0.02 1 517 48 48 GLY HA2 H 4.160 0.02 2 518 48 48 GLY HA3 H 2.821 0.02 2 519 48 48 GLY C C 168.535 0.30 1 520 48 48 GLY CA C 44.670 0.30 1 521 48 48 GLY N N 110.884 0.30 1 522 49 49 HIS H H 8.128 0.02 1 523 49 49 HIS HA H 6.662 0.02 1 524 49 49 HIS HB2 H 3.030 0.02 2 525 49 49 HIS HB3 H 2.266 0.02 2 526 49 49 HIS HD2 H 5.532 0.02 1 527 49 49 HIS HE1 H 6.638 0.02 1 528 49 49 HIS HE2 H 10.663 0.02 1 529 49 49 HIS C C 175.561 0.30 1 530 49 49 HIS CA C 53.379 0.30 1 531 49 49 HIS CB C 36.233 0.30 1 532 49 49 HIS CD2 C 118.655 0.30 1 533 49 49 HIS N N 111.380 0.30 1 534 49 49 HIS ND1 N 234.086 0.30 1 535 49 49 HIS NE2 N 158.704 0.30 1 536 50 50 ASN H H 10.319 0.02 1 537 50 50 ASN HA H 4.382 0.02 1 538 50 50 ASN HB2 H 2.553 0.02 2 539 50 50 ASN HB3 H 2.225 0.02 2 540 50 50 ASN HD21 H 7.496 0.02 1 541 50 50 ASN HD22 H 6.167 0.02 1 542 50 50 ASN C C 171.362 0.30 1 543 50 50 ASN CA C 51.336 0.30 1 544 50 50 ASN CB C 41.004 0.30 1 545 50 50 ASN CG C 173.820 0.30 1 546 50 50 ASN N N 123.441 0.30 1 547 50 50 ASN ND2 N 107.231 0.30 1 548 51 51 LEU H H 7.099 0.02 1 549 51 51 LEU HA H 4.717 0.02 1 550 51 51 LEU HB2 H 1.444 0.02 2 551 51 51 LEU HB3 H 1.353 0.02 2 552 51 51 LEU HG H 1.182 0.02 1 553 51 51 LEU HD1 H 0.021 0.02 2 554 51 51 LEU HD2 H 0.328 0.02 2 555 51 51 LEU C C 175.930 0.30 1 556 51 51 LEU CA C 56.718 0.30 1 557 51 51 LEU CB C 45.057 0.30 1 558 51 51 LEU CG C 28.628 0.30 1 559 51 51 LEU CD1 C 27.194 0.30 2 560 51 51 LEU CD2 C 25.576 0.30 2 561 51 51 LEU N N 112.398 0.30 1 562 52 52 VAL H H 9.225 0.02 1 563 52 52 VAL HA H 4.493 0.02 1 564 52 52 VAL HB H 2.025 0.02 1 565 52 52 VAL HG1 H 0.800 0.02 2 566 52 52 VAL HG2 H 0.893 0.02 2 567 52 52 VAL C C 174.580 0.30 1 568 52 52 VAL CA C 60.646 0.30 1 569 52 52 VAL CB C 34.462 0.30 1 570 52 52 VAL CG1 C 21.799 0.30 2 571 52 52 VAL CG2 C 21.250 0.30 2 572 52 52 VAL N N 126.166 0.30 1 573 53 53 ILE H H 7.908 0.02 1 574 53 53 ILE HA H 5.243 0.02 1 575 53 53 ILE HB H 1.487 0.02 1 576 53 53 ILE HG12 H 1.288 0.02 2 577 53 53 ILE HG13 H 0.870 0.02 2 578 53 53 ILE HG2 H 0.700 0.02 1 579 53 53 ILE HD1 H 0.440 0.02 1 580 53 53 ILE C C 174.372 0.30 1 581 53 53 ILE CA C 59.292 0.30 1 582 53 53 ILE CB C 40.066 0.30 1 583 53 53 ILE CG1 C 27.566 0.30 1 584 53 53 ILE CG2 C 16.681 0.30 1 585 53 53 ILE CD1 C 13.583 0.30 1 586 53 53 ILE N N 122.662 0.30 1 587 54 54 ALA H H 8.656 0.02 1 588 54 54 ALA HA H 4.822 0.02 1 589 54 54 ALA HB H 1.221 0.02 1 590 54 54 ALA C C 175.199 0.30 1 591 54 54 ALA CA C 51.270 0.30 1 592 54 54 ALA CB C 23.184 0.30 1 593 54 54 ALA N N 127.995 0.30 1 594 55 55 LYS H H 9.756 0.02 1 595 55 55 LYS HA H 3.550 0.02 1 596 55 55 LYS HB2 H 1.348 0.02 1 597 55 55 LYS HB3 H 1.348 0.02 1 598 55 55 LYS HG2 H 1.376 0.02 1 599 55 55 LYS HG3 H 1.376 0.02 1 600 55 55 LYS HD2 H 1.167 0.02 1 601 55 55 LYS HD3 H 1.167 0.02 1 602 55 55 LYS HE2 H 2.765 0.02 1 603 55 55 LYS HE3 H 2.765 0.02 1 604 55 55 LYS C C 178.653 0.30 1 605 55 55 LYS CA C 57.785 0.30 1 606 55 55 LYS CB C 32.540 0.30 1 607 55 55 LYS CG C 29.334 0.30 1 608 55 55 LYS CD C 26.999 0.30 1 609 55 55 LYS CE C 42.213 0.30 1 610 55 55 LYS N N 121.922 0.30 1 611 56 56 ALA H H 8.861 0.02 1 612 56 56 ALA HA H 3.508 0.02 1 613 56 56 ALA HB H 1.221 0.02 1 614 56 56 ALA C C 180.599 0.30 1 615 56 56 ALA CA C 55.890 0.30 1 616 56 56 ALA CB C 17.997 0.30 1 617 56 56 ALA N N 124.666 0.30 1 618 57 57 GLU H H 9.463 0.02 1 619 57 57 GLU HA H 4.058 0.02 1 620 57 57 GLU HB2 H 1.893 0.02 1 621 57 57 GLU HB3 H 1.893 0.02 1 622 57 57 GLU HG2 H 2.090 0.02 2 623 57 57 GLU HG3 H 2.018 0.02 2 624 57 57 GLU C C 176.128 0.30 1 625 57 57 GLU CA C 57.908 0.30 1 626 57 57 GLU CB C 28.356 0.30 1 627 57 57 GLU CG C 35.680 0.30 1 628 57 57 GLU N N 114.649 0.30 1 629 58 58 ASP H H 7.464 0.02 1 630 58 58 ASP HA H 4.685 0.02 1 631 58 58 ASP HB2 H 2.453 0.02 2 632 58 58 ASP HB3 H 2.532 0.02 2 633 58 58 ASP C C 176.640 0.30 1 634 58 58 ASP CA C 54.529 0.30 1 635 58 58 ASP CB C 42.719 0.30 1 636 58 58 ASP N N 119.247 0.30 1 637 59 59 MET H H 6.924 0.02 1 638 59 59 MET HA H 3.580 0.02 1 639 59 59 MET HB2 H 1.637 0.02 2 640 59 59 MET HB3 H 1.478 0.02 2 641 59 59 MET HG2 H 1.885 0.02 1 642 59 59 MET HG3 H 1.885 0.02 1 643 59 59 MET HE H 1.907 0.02 1 644 59 59 MET C C 175.760 0.30 1 645 59 59 MET CA C 57.617 0.30 1 646 59 59 MET CB C 30.692 0.30 1 647 59 59 MET CG C 32.896 0.30 1 648 59 59 MET CE C 16.560 0.30 1 649 59 59 MET N N 120.399 0.30 1 650 60 60 ASP H H 8.471 0.02 1 651 60 60 ASP HA H 4.245 0.02 1 652 60 60 ASP HB2 H 2.424 0.02 2 653 60 60 ASP HB3 H 2.392 0.02 2 654 60 60 ASP C C 179.042 0.30 1 655 60 60 ASP CA C 57.942 0.30 1 656 60 60 ASP CB C 40.245 0.30 1 657 60 60 ASP N N 116.757 0.30 1 658 61 61 GLY H H 7.995 0.02 1 659 61 61 GLY HA2 H 3.652 0.02 1 660 61 61 GLY HA3 H 3.652 0.02 1 661 61 61 GLY C C 175.490 0.30 1 662 61 61 GLY CA C 46.732 0.30 1 663 61 61 GLY N N 108.689 0.30 1 664 62 62 VAL H H 7.578 0.02 1 665 62 62 VAL HA H 3.398 0.02 1 666 62 62 VAL HB H 1.943 0.02 1 667 62 62 VAL HG1 H 0.597 0.02 2 668 62 62 VAL HG2 H 0.628 0.02 2 669 62 62 VAL C C 180.100 0.30 1 670 62 62 VAL CA C 66.806 0.30 1 671 62 62 VAL CB C 30.901 0.30 1 672 62 62 VAL CG1 C 23.157 0.30 2 673 62 62 VAL CG2 C 21.030 0.30 2 674 62 62 VAL N N 123.812 0.30 1 675 63 63 PHE H H 8.509 0.02 1 676 63 63 PHE HA H 4.383 0.02 1 677 63 63 PHE HB2 H 3.254 0.02 2 678 63 63 PHE HB3 H 3.145 0.02 2 679 63 63 PHE HD1 H 7.048 0.02 3 680 63 63 PHE HD2 H 7.048 0.02 3 681 63 63 PHE HE1 H 7.113 0.02 3 682 63 63 PHE HE2 H 7.113 0.02 3 683 63 63 PHE C C 179.296 0.30 1 684 63 63 PHE CA C 58.530 0.30 1 685 63 63 PHE CB C 38.062 0.30 1 686 63 63 PHE CD1 C 130.015 0.30 3 687 63 63 PHE CD2 C 130.015 0.30 3 688 63 63 PHE CE1 C 130.388 0.30 3 689 63 63 PHE CE2 C 130.388 0.30 3 690 63 63 PHE N N 118.309 0.30 1 691 64 64 LYS H H 7.801 0.02 1 692 64 64 LYS HA H 3.919 0.02 1 693 64 64 LYS HB2 H 1.840 0.02 1 694 64 64 LYS HB3 H 1.840 0.02 1 695 64 64 LYS HG2 H 1.480 0.02 2 696 64 64 LYS HG3 H 1.327 0.02 2 697 64 64 LYS HD2 H 1.546 0.02 1 698 64 64 LYS HD3 H 1.546 0.02 1 699 64 64 LYS HE2 H 2.857 0.02 1 700 64 64 LYS HE3 H 2.857 0.02 1 701 64 64 LYS C C 179.594 0.30 1 702 64 64 LYS CA C 59.464 0.30 1 703 64 64 LYS CB C 32.323 0.30 1 704 64 64 LYS CG C 25.067 0.30 1 705 64 64 LYS CD C 29.108 0.30 1 706 64 64 LYS CE C 42.064 0.30 1 707 64 64 LYS N N 119.026 0.30 1 708 65 65 ASP H H 8.114 0.02 1 709 65 65 ASP HA H 4.539 0.02 1 710 65 65 ASP HB2 H 2.458 0.02 2 711 65 65 ASP HB3 H 2.405 0.02 2 712 65 65 ASP C C 177.745 0.30 1 713 65 65 ASP CA C 56.056 0.30 1 714 65 65 ASP CB C 40.539 0.30 1 715 65 65 ASP N N 117.559 0.30 1 716 66 66 GLY H H 8.183 0.02 1 717 66 66 GLY HA2 H 3.676 0.02 2 718 66 66 GLY HA3 H 3.490 0.02 2 719 66 66 GLY C C 175.705 0.30 1 720 66 66 GLY CA C 46.433 0.30 1 721 66 66 GLY N N 110.045 0.30 1 722 67 67 VAL H H 7.155 0.02 1 723 67 67 VAL HA H 3.602 0.02 1 724 67 67 VAL HB H 1.996 0.02 1 725 67 67 VAL HG1 H 0.988 0.02 2 726 67 67 VAL HG2 H 0.847 0.02 2 727 67 67 VAL C C 176.875 0.30 1 728 67 67 VAL CA C 66.207 0.30 1 729 67 67 VAL CB C 31.666 0.30 1 730 67 67 VAL CG1 C 22.231 0.30 2 731 67 67 VAL CG2 C 21.064 0.30 2 732 67 67 VAL N N 118.044 0.30 1 733 68 68 GLY H H 7.482 0.02 1 734 68 68 GLY HA2 H 4.202 0.02 2 735 68 68 GLY HA3 H 3.573 0.02 2 736 68 68 GLY C C 174.199 0.30 1 737 68 68 GLY CA C 44.930 0.30 1 738 68 68 GLY N N 105.021 0.30 1 739 69 69 ALA H H 7.595 0.02 1 740 69 69 ALA HA H 4.662 0.02 1 741 69 69 ALA HB H 0.937 0.02 1 742 69 69 ALA C C 177.914 0.30 1 743 69 69 ALA CA C 50.058 0.30 1 744 69 69 ALA CB C 17.563 0.30 1 745 69 69 ALA N N 125.654 0.30 1 746 70 70 ALA H H 7.611 0.02 1 747 70 70 ALA HA H 2.070 0.02 1 748 70 70 ALA HB H 1.019 0.02 1 749 70 70 ALA C C 178.393 0.30 1 750 70 70 ALA CA C 55.041 0.30 1 751 70 70 ALA CB C 19.122 0.30 1 752 70 70 ALA N N 124.580 0.30 1 753 71 71 ASP H H 8.437 0.02 1 754 71 71 ASP HA H 4.284 0.02 1 755 71 71 ASP HB2 H 2.552 0.02 2 756 71 71 ASP HB3 H 2.506 0.02 2 757 71 71 ASP C C 176.898 0.30 1 758 71 71 ASP CA C 55.005 0.30 1 759 71 71 ASP CB C 39.908 0.30 1 760 71 71 ASP N N 112.252 0.30 1 761 72 72 THR H H 7.491 0.02 1 762 72 72 THR HA H 4.387 0.02 1 763 72 72 THR HB H 4.521 0.02 1 764 72 72 THR HG2 H 0.843 0.02 1 765 72 72 THR C C 174.606 0.30 1 766 72 72 THR CA C 59.052 0.30 1 767 72 72 THR CB C 68.024 0.30 1 768 72 72 THR CG2 C 20.171 0.30 1 769 72 72 THR N N 111.808 0.30 1 770 73 73 ASP H H 7.851 0.02 1 771 73 73 ASP HA H 3.941 0.02 1 772 73 73 ASP HB2 H 2.875 0.02 1 773 73 73 ASP HB3 H 2.875 0.02 1 774 73 73 ASP C C 172.359 0.30 1 775 73 73 ASP CA C 56.747 0.30 1 776 73 73 ASP CB C 38.488 0.30 1 777 73 73 ASP N N 112.252 0.30 1 778 74 74 TYR H H 7.607 0.02 1 779 74 74 TYR HA H 3.379 0.02 1 780 74 74 TYR HB2 H 2.993 0.02 2 781 74 74 TYR HB3 H 2.583 0.02 2 782 74 74 TYR HD1 H 6.927 0.02 3 783 74 74 TYR HD2 H 6.927 0.02 3 784 74 74 TYR HE1 H 6.508 0.02 3 785 74 74 TYR HE2 H 6.508 0.02 3 786 74 74 TYR C C 175.064 0.30 1 787 74 74 TYR CA C 61.049 0.30 1 788 74 74 TYR CB C 33.285 0.30 1 789 74 74 TYR CD1 C 133.047 0.30 3 790 74 74 TYR CD2 C 133.047 0.30 3 791 74 74 TYR CE1 C 117.972 0.30 3 792 74 74 TYR CE2 C 117.972 0.30 3 793 74 74 TYR N N 106.164 0.30 1 794 75 75 VAL H H 7.161 0.02 1 795 75 75 VAL HA H 3.903 0.02 1 796 75 75 VAL HB H 1.304 0.02 1 797 75 75 VAL HG1 H 0.483 0.02 2 798 75 75 VAL HG2 H 0.315 0.02 2 799 75 75 VAL C C 175.714 0.30 1 800 75 75 VAL CA C 61.151 0.30 1 801 75 75 VAL CB C 35.119 0.30 1 802 75 75 VAL CG1 C 21.771 0.30 2 803 75 75 VAL CG2 C 21.677 0.30 2 804 75 75 VAL N N 117.206 0.30 1 805 76 76 LYS H H 9.045 0.02 1 806 76 76 LYS HA H 3.961 0.02 1 807 76 76 LYS HB2 H 1.676 0.02 2 808 76 76 LYS HB3 H 1.502 0.02 2 809 76 76 LYS HG2 H 1.281 0.02 1 810 76 76 LYS HG3 H 1.281 0.02 1 811 76 76 LYS HD2 H 1.318 0.02 1 812 76 76 LYS HD3 H 1.318 0.02 1 813 76 76 LYS HE2 H 2.793 0.02 2 814 76 76 LYS HE3 H 2.749 0.02 2 815 76 76 LYS C C 174.440 0.30 1 816 76 76 LYS CA C 55.007 0.30 1 817 76 76 LYS CB C 32.470 0.30 1 818 76 76 LYS CG C 23.927 0.30 1 819 76 76 LYS CD C 29.937 0.30 1 820 76 76 LYS CE C 41.934 0.30 1 821 76 76 LYS N N 132.125 0.30 1 822 77 77 PRO HA H 4.134 0.02 1 823 77 77 PRO HB2 H 2.158 0.02 2 824 77 77 PRO HB3 H 1.722 0.02 2 825 77 77 PRO HG2 H 1.960 0.02 2 826 77 77 PRO HG3 H 1.915 0.02 2 827 77 77 PRO HD2 H 3.873 0.02 2 828 77 77 PRO HD3 H 3.425 0.02 2 829 77 77 PRO C C 176.757 0.30 1 830 77 77 PRO CA C 63.959 0.30 1 831 77 77 PRO CB C 31.860 0.30 1 832 77 77 PRO CG C 27.944 0.30 1 833 77 77 PRO CD C 51.018 0.30 1 834 78 78 ASP H H 8.547 0.02 1 835 78 78 ASP HA H 4.155 0.02 1 836 78 78 ASP HB2 H 2.689 0.02 2 837 78 78 ASP HB3 H 2.608 0.02 2 838 78 78 ASP C C 175.406 0.30 1 839 78 78 ASP CA C 54.584 0.30 1 840 78 78 ASP CB C 39.275 0.30 1 841 78 78 ASP N N 117.906 0.30 1 842 79 79 ASP H H 7.415 0.02 1 843 79 79 ASP HA H 4.124 0.02 1 844 79 79 ASP HB2 H 2.744 0.02 1 845 79 79 ASP HB3 H 2.744 0.02 1 846 79 79 ASP C C 177.957 0.30 1 847 79 79 ASP CA C 54.380 0.30 1 848 79 79 ASP CB C 41.158 0.30 1 849 79 79 ASP N N 117.724 0.30 1 850 80 80 ALA H H 8.540 0.02 1 851 80 80 ALA HA H 4.069 0.02 1 852 80 80 ALA HB H 1.353 0.02 1 853 80 80 ALA C C 178.706 0.30 1 854 80 80 ALA CA C 53.765 0.30 1 855 80 80 ALA CB C 18.421 0.30 1 856 80 80 ALA N N 131.419 0.30 1 857 81 81 ARG H H 8.463 0.02 1 858 81 81 ARG HA H 3.939 0.02 1 859 81 81 ARG HB2 H 1.657 0.02 2 860 81 81 ARG HB3 H 1.561 0.02 2 861 81 81 ARG HG2 H 1.629 0.02 2 862 81 81 ARG HG3 H 1.493 0.02 2 863 81 81 ARG HD2 H 3.236 0.02 2 864 81 81 ARG HD3 H 2.778 0.02 2 865 81 81 ARG C C 176.943 0.30 1 866 81 81 ARG CA C 56.271 0.30 1 867 81 81 ARG CB C 30.816 0.30 1 868 81 81 ARG CG C 25.663 0.30 1 869 81 81 ARG CD C 42.604 0.30 1 870 81 81 ARG N N 114.918 0.30 1 871 82 82 VAL H H 7.250 0.02 1 872 82 82 VAL HA H 4.058 0.02 1 873 82 82 VAL HB H 2.115 0.02 1 874 82 82 VAL HG1 H 0.687 0.02 2 875 82 82 VAL HG2 H 0.848 0.02 2 876 82 82 VAL C C 175.714 0.30 1 877 82 82 VAL CA C 61.974 0.30 1 878 82 82 VAL CB C 31.706 0.30 1 879 82 82 VAL CG1 C 22.883 0.30 2 880 82 82 VAL CG2 C 22.771 0.30 2 881 82 82 VAL N N 117.776 0.30 1 882 83 83 VAL H H 8.710 0.02 1 883 83 83 VAL HA H 3.661 0.02 1 884 83 83 VAL HB H 1.551 0.02 1 885 83 83 VAL HG1 H 0.940 0.02 2 886 83 83 VAL HG2 H 0.683 0.02 2 887 83 83 VAL C C 176.317 0.30 1 888 83 83 VAL CA C 64.594 0.30 1 889 83 83 VAL CB C 32.870 0.30 1 890 83 83 VAL CG1 C 22.510 0.30 2 891 83 83 VAL CG2 C 20.872 0.30 2 892 83 83 VAL N N 130.019 0.30 1 893 84 84 ALA H H 7.305 0.02 1 894 84 84 ALA HA H 4.553 0.02 1 895 84 84 ALA HB H 1.323 0.02 1 896 84 84 ALA C C 174.531 0.30 1 897 84 84 ALA CA C 51.212 0.30 1 898 84 84 ALA CB C 23.632 0.30 1 899 84 84 ALA N N 116.091 0.30 1 900 85 85 HIS H H 8.809 0.02 1 901 85 85 HIS HA H 5.634 0.02 1 902 85 85 HIS HB2 H 3.270 0.02 2 903 85 85 HIS HB3 H 3.185 0.02 2 904 85 85 HIS HD2 H 7.019 0.02 1 905 85 85 HIS HE1 H 7.295 0.02 1 906 85 85 HIS C C 173.560 0.30 1 907 85 85 HIS CA C 54.908 0.30 1 908 85 85 HIS CB C 32.958 0.30 1 909 85 85 HIS CD2 C 123.963 0.30 1 910 85 85 HIS N N 114.221 0.30 1 911 85 85 HIS NE2 N 179.025 0.30 1 912 86 86 THR H H 8.561 0.02 1 913 86 86 THR HA H 4.350 0.02 1 914 86 86 THR HB H 4.534 0.02 1 915 86 86 THR HG2 H 1.109 0.02 1 916 86 86 THR C C 175.705 0.30 1 917 86 86 THR CA C 61.068 0.30 1 918 86 86 THR CB C 71.096 0.30 1 919 86 86 THR CG2 C 20.838 0.30 1 920 86 86 THR N N 111.519 0.30 1 921 87 87 LYS H H 8.020 0.02 1 922 87 87 LYS HA H 4.305 0.02 1 923 87 87 LYS HB2 H 1.850 0.02 2 924 87 87 LYS HB3 H 1.562 0.02 2 925 87 87 LYS HG2 H 1.458 0.02 1 926 87 87 LYS HG3 H 1.458 0.02 1 927 87 87 LYS HD2 H 1.651 0.02 1 928 87 87 LYS HD3 H 1.651 0.02 1 929 87 87 LYS HE2 H 3.017 0.02 2 930 87 87 LYS HE3 H 2.861 0.02 2 931 87 87 LYS C C 176.355 0.30 1 932 87 87 LYS CA C 55.897 0.30 1 933 87 87 LYS CB C 32.404 0.30 1 934 87 87 LYS CG C 24.755 0.30 1 935 87 87 LYS CD C 28.356 0.30 1 936 87 87 LYS CE C 41.976 0.30 1 937 87 87 LYS N N 117.632 0.30 1 938 88 88 LEU H H 8.765 0.02 1 939 88 88 LEU HA H 4.650 0.02 1 940 88 88 LEU HB2 H 1.950 0.02 2 941 88 88 LEU HB3 H 1.181 0.02 2 942 88 88 LEU HG H 1.313 0.02 1 943 88 88 LEU HD1 H 0.999 0.02 2 944 88 88 LEU HD2 H 0.794 0.02 2 945 88 88 LEU C C 176.789 0.30 1 946 88 88 LEU CA C 54.675 0.30 1 947 88 88 LEU CB C 43.561 0.30 1 948 88 88 LEU CG C 26.930 0.30 1 949 88 88 LEU CD1 C 26.591 0.30 2 950 88 88 LEU CD2 C 25.035 0.30 2 951 88 88 LEU N N 121.785 0.30 1 952 89 89 ILE H H 9.513 0.02 1 953 89 89 ILE HA H 4.619 0.02 1 954 89 89 ILE HB H 2.091 0.02 1 955 89 89 ILE HG12 H 1.430 0.02 1 956 89 89 ILE HG13 H 1.430 0.02 1 957 89 89 ILE HG2 H 0.652 0.02 1 958 89 89 ILE HD1 H 0.601 0.02 1 959 89 89 ILE C C 174.433 0.30 1 960 89 89 ILE CA C 59.838 0.30 1 961 89 89 ILE CB C 42.546 0.30 1 962 89 89 ILE CG1 C 23.904 0.30 1 963 89 89 ILE CG2 C 18.927 0.30 1 964 89 89 ILE CD1 C 15.719 0.30 1 965 89 89 ILE N N 123.117 0.30 1 966 90 90 GLY H H 8.575 0.02 1 967 90 90 GLY HA2 H 4.044 0.02 2 968 90 90 GLY HA3 H 3.169 0.02 2 969 90 90 GLY C C 171.587 0.30 1 970 90 90 GLY CA C 41.353 0.30 1 971 90 90 GLY N N 107.590 0.30 1 972 91 91 GLY H H 7.488 0.02 1 973 91 91 GLY HA2 H 2.458 0.02 2 974 91 91 GLY HA3 H 2.271 0.02 2 975 91 91 GLY C C 175.747 0.30 1 976 91 91 GLY CA C 47.849 0.30 1 977 91 91 GLY N N 102.134 0.30 1 978 92 92 GLY H H 8.244 0.02 1 979 92 92 GLY HA2 H 4.078 0.02 2 980 92 92 GLY HA3 H 3.707 0.02 2 981 92 92 GLY C C 174.257 0.30 1 982 92 92 GLY CA C 45.514 0.30 1 983 92 92 GLY N N 114.198 0.30 1 984 93 93 GLU H H 7.869 0.02 1 985 93 93 GLU HA H 4.594 0.02 1 986 93 93 GLU HB2 H 2.582 0.02 2 987 93 93 GLU HB3 H 1.953 0.02 2 988 93 93 GLU HG2 H 1.995 0.02 1 989 93 93 GLU HG3 H 1.995 0.02 1 990 93 93 GLU C C 174.417 0.30 1 991 93 93 GLU CA C 55.062 0.30 1 992 93 93 GLU CB C 32.504 0.30 1 993 93 93 GLU CG C 37.216 0.30 1 994 93 93 GLU N N 119.405 0.30 1 995 94 94 GLU H H 8.140 0.02 1 996 94 94 GLU HA H 5.436 0.02 1 997 94 94 GLU HB2 H 1.863 0.02 2 998 94 94 GLU HB3 H 1.757 0.02 2 999 94 94 GLU HG2 H 2.024 0.02 2 1000 94 94 GLU HG3 H 1.885 0.02 2 1001 94 94 GLU C C 175.259 0.30 1 1002 94 94 GLU CA C 54.548 0.30 1 1003 94 94 GLU CB C 34.259 0.30 1 1004 94 94 GLU CG C 35.455 0.30 1 1005 94 94 GLU N N 115.727 0.30 1 1006 95 95 SER H H 8.991 0.02 1 1007 95 95 SER HA H 4.595 0.02 1 1008 95 95 SER HB2 H 3.934 0.02 2 1009 95 95 SER HB3 H 3.237 0.02 2 1010 95 95 SER C C 172.754 0.30 1 1011 95 95 SER CA C 57.595 0.30 1 1012 95 95 SER CB C 64.785 0.30 1 1013 95 95 SER N N 115.168 0.30 1 1014 96 96 SER H H 8.230 0.02 1 1015 96 96 SER HA H 5.767 0.02 1 1016 96 96 SER HB2 H 3.640 0.02 2 1017 96 96 SER HB3 H 3.510 0.02 2 1018 96 96 SER C C 172.216 0.30 1 1019 96 96 SER CA C 57.132 0.30 1 1020 96 96 SER CB C 66.749 0.30 1 1021 96 96 SER N N 118.826 0.30 1 1022 97 97 LEU H H 9.059 0.02 1 1023 97 97 LEU HA H 4.639 0.02 1 1024 97 97 LEU HB2 H 1.458 0.02 2 1025 97 97 LEU HB3 H 1.260 0.02 2 1026 97 97 LEU HG H 1.685 0.02 1 1027 97 97 LEU HD1 H 0.518 0.02 2 1028 97 97 LEU HD2 H 0.535 0.02 2 1029 97 97 LEU C C 174.642 0.30 1 1030 97 97 LEU CA C 53.163 0.30 1 1031 97 97 LEU CB C 44.700 0.30 1 1032 97 97 LEU CG C 24.384 0.30 1 1033 97 97 LEU CD1 C 24.739 0.30 2 1034 97 97 LEU CD2 C 27.474 0.30 2 1035 97 97 LEU N N 119.180 0.30 1 1036 98 98 THR H H 8.319 0.02 1 1037 98 98 THR HA H 5.021 0.02 1 1038 98 98 THR HB H 3.661 0.02 1 1039 98 98 THR HG2 H 0.940 0.02 1 1040 98 98 THR C C 172.493 0.30 1 1041 98 98 THR CA C 60.843 0.30 1 1042 98 98 THR CB C 71.525 0.30 1 1043 98 98 THR CG2 C 21.898 0.30 1 1044 98 98 THR N N 115.689 0.30 1 1045 99 99 LEU H H 8.950 0.02 1 1046 99 99 LEU HA H 4.639 0.02 1 1047 99 99 LEU HB2 H 1.303 0.02 2 1048 99 99 LEU HB3 H 1.194 0.02 2 1049 99 99 LEU HG H 1.296 0.02 1 1050 99 99 LEU HD1 H 0.422 0.02 2 1051 99 99 LEU HD2 H 0.368 0.02 2 1052 99 99 LEU C C 174.009 0.30 1 1053 99 99 LEU CA C 52.950 0.30 1 1054 99 99 LEU CB C 45.276 0.30 1 1055 99 99 LEU CG C 27.101 0.30 1 1056 99 99 LEU CD1 C 25.647 0.30 2 1057 99 99 LEU CD2 C 24.522 0.30 2 1058 99 99 LEU N N 121.962 0.30 1 1059 100 100 ASP H H 8.027 0.02 1 1060 100 100 ASP HA H 4.930 0.02 1 1061 100 100 ASP HB2 H 2.702 0.02 2 1062 100 100 ASP HB3 H 2.564 0.02 2 1063 100 100 ASP C C 175.574 0.30 1 1064 100 100 ASP CA C 49.743 0.30 1 1065 100 100 ASP CB C 42.015 0.30 1 1066 100 100 ASP N N 122.255 0.30 1 1067 101 101 PRO HA H 3.437 0.02 1 1068 101 101 PRO HB2 H 1.760 0.02 2 1069 101 101 PRO HB3 H 1.658 0.02 2 1070 101 101 PRO HG2 H 2.175 0.02 2 1071 101 101 PRO HG3 H 1.102 0.02 2 1072 101 101 PRO HD2 H 3.597 0.02 1 1073 101 101 PRO HD3 H 3.597 0.02 1 1074 101 101 PRO C C 177.311 0.30 1 1075 101 101 PRO CA C 64.600 0.30 1 1076 101 101 PRO CB C 32.550 0.30 1 1077 101 101 PRO CG C 27.770 0.30 1 1078 101 101 PRO CD C 51.025 0.30 1 1079 102 102 ALA H H 8.119 0.02 1 1080 102 102 ALA HA H 3.906 0.02 1 1081 102 102 ALA HB H 1.253 0.02 1 1082 102 102 ALA C C 180.726 0.30 1 1083 102 102 ALA CA C 54.362 0.30 1 1084 102 102 ALA CB C 17.987 0.30 1 1085 102 102 ALA N N 117.945 0.30 1 1086 103 103 LYS H H 7.952 0.02 1 1087 103 103 LYS HA H 3.965 0.02 1 1088 103 103 LYS HB2 H 1.697 0.02 1 1089 103 103 LYS HB3 H 1.697 0.02 1 1090 103 103 LYS HG2 H 1.467 0.02 2 1091 103 103 LYS HG3 H 1.334 0.02 2 1092 103 103 LYS HD2 H 1.605 0.02 1 1093 103 103 LYS HD3 H 1.605 0.02 1 1094 103 103 LYS HE2 H 2.941 0.02 1 1095 103 103 LYS HE3 H 2.941 0.02 1 1096 103 103 LYS C C 176.222 0.30 1 1097 103 103 LYS CA C 56.618 0.30 1 1098 103 103 LYS CB C 31.837 0.30 1 1099 103 103 LYS CG C 25.513 0.30 1 1100 103 103 LYS CD C 28.518 0.30 1 1101 103 103 LYS CE C 42.040 0.30 1 1102 103 103 LYS N N 115.654 0.30 1 1103 104 104 LEU H H 7.152 0.02 1 1104 104 104 LEU HA H 3.888 0.02 1 1105 104 104 LEU HB2 H 1.454 0.02 2 1106 104 104 LEU HB3 H 1.186 0.02 2 1107 104 104 LEU HG H 0.933 0.02 1 1108 104 104 LEU HD1 H 0.294 0.02 2 1109 104 104 LEU HD2 H -0.251 0.02 2 1110 104 104 LEU C C 176.167 0.30 1 1111 104 104 LEU CA C 53.118 0.30 1 1112 104 104 LEU CB C 40.669 0.30 1 1113 104 104 LEU CG C 26.179 0.30 1 1114 104 104 LEU CD1 C 25.929 0.30 2 1115 104 104 LEU CD2 C 21.555 0.30 2 1116 104 104 LEU N N 115.210 0.30 1 1117 105 105 ALA H H 6.849 0.02 1 1118 105 105 ALA HA H 3.981 0.02 1 1119 105 105 ALA HB H 1.173 0.02 1 1120 105 105 ALA C C 177.539 0.30 1 1121 105 105 ALA CA C 53.726 0.30 1 1122 105 105 ALA CB C 19.236 0.30 1 1123 105 105 ALA N N 119.320 0.30 1 1124 106 106 ASP H H 8.270 0.02 1 1125 106 106 ASP HA H 4.572 0.02 1 1126 106 106 ASP HB2 H 2.664 0.02 2 1127 106 106 ASP HB3 H 2.548 0.02 2 1128 106 106 ASP C C 175.486 0.30 1 1129 106 106 ASP CA C 53.820 0.30 1 1130 106 106 ASP CB C 40.621 0.30 1 1131 106 106 ASP N N 116.571 0.30 1 1132 107 107 GLY H H 7.511 0.02 1 1133 107 107 GLY HA2 H 3.881 0.02 2 1134 107 107 GLY HA3 H 3.645 0.02 2 1135 107 107 GLY C C 174.767 0.30 1 1136 107 107 GLY CA C 44.986 0.30 1 1137 107 107 GLY N N 106.997 0.30 1 1138 108 108 ASP H H 8.397 0.02 1 1139 108 108 ASP HA H 4.883 0.02 1 1140 108 108 ASP HB2 H 2.619 0.02 2 1141 108 108 ASP HB3 H 2.390 0.02 2 1142 108 108 ASP C C 175.259 0.30 1 1143 108 108 ASP CA C 52.979 0.30 1 1144 108 108 ASP CB C 41.220 0.30 1 1145 108 108 ASP N N 120.150 0.30 1 1146 109 109 TYR H H 9.527 0.02 1 1147 109 109 TYR HA H 4.422 0.02 1 1148 109 109 TYR HB2 H 2.859 0.02 2 1149 109 109 TYR HB3 H 2.373 0.02 2 1150 109 109 TYR HD1 H 6.706 0.02 3 1151 109 109 TYR HD2 H 6.706 0.02 3 1152 109 109 TYR HE1 H 6.431 0.02 3 1153 109 109 TYR HE2 H 6.431 0.02 3 1154 109 109 TYR C C 175.271 0.30 1 1155 109 109 TYR CA C 59.711 0.30 1 1156 109 109 TYR CB C 40.715 0.30 1 1157 109 109 TYR CD1 C 132.376 0.30 3 1158 109 109 TYR CD2 C 132.376 0.30 3 1159 109 109 TYR CE1 C 114.135 0.30 3 1160 109 109 TYR CE2 C 114.135 0.30 3 1161 109 109 TYR N N 122.445 0.30 1 1162 110 110 LYS H H 8.956 0.02 1 1163 110 110 LYS HA H 5.019 0.02 1 1164 110 110 LYS HB2 H 1.917 0.02 2 1165 110 110 LYS HB3 H 1.292 0.02 2 1166 110 110 LYS HG2 H 1.361 0.02 2 1167 110 110 LYS HG3 H 1.217 0.02 2 1168 110 110 LYS HD2 H 1.574 0.02 2 1169 110 110 LYS HD3 H 1.382 0.02 2 1170 110 110 LYS HE2 H 2.709 0.02 1 1171 110 110 LYS HE3 H 2.709 0.02 1 1172 110 110 LYS C C 173.864 0.30 1 1173 110 110 LYS CA C 54.202 0.30 1 1174 110 110 LYS CB C 37.522 0.30 1 1175 110 110 LYS CG C 25.737 0.30 1 1176 110 110 LYS CD C 28.782 0.30 1 1177 110 110 LYS CE C 41.938 0.30 1 1178 110 110 LYS N N 121.409 0.30 1 1179 111 111 PHE H H 8.009 0.02 1 1180 111 111 PHE HA H 6.153 0.02 1 1181 111 111 PHE HB2 H 2.512 0.02 2 1182 111 111 PHE HB3 H 2.235 0.02 2 1183 111 111 PHE HD1 H 6.297 0.02 3 1184 111 111 PHE HD2 H 6.297 0.02 3 1185 111 111 PHE HE1 H 6.558 0.02 3 1186 111 111 PHE HE2 H 6.558 0.02 3 1187 111 111 PHE C C 174.177 0.30 1 1188 111 111 PHE CA C 54.058 0.30 1 1189 111 111 PHE CB C 42.831 0.30 1 1190 111 111 PHE CD1 C 131.495 0.30 3 1191 111 111 PHE CD2 C 131.495 0.30 3 1192 111 111 PHE N N 114.402 0.30 1 1193 112 112 ALA H H 8.824 0.02 1 1194 112 112 ALA HA H 5.148 0.02 1 1195 112 112 ALA HB H 1.653 0.02 1 1196 112 112 ALA C C 174.307 0.30 1 1197 112 112 ALA CA C 52.293 0.30 1 1198 112 112 ALA CB C 23.483 0.30 1 1199 112 112 ALA N N 119.790 0.30 1 1200 113 113 CYS H H 7.318 0.02 1 1201 113 113 CYS HA H 5.597 0.02 1 1202 113 113 CYS HB2 H 3.250 0.02 2 1203 113 113 CYS HB3 H 2.727 0.02 2 1204 113 113 CYS C C 179.542 0.30 1 1205 113 113 CYS CA C 57.915 0.30 1 1206 113 113 CYS CB C 33.498 0.30 1 1207 113 113 CYS N N 122.544 0.30 1 1208 114 114 THR H H 10.093 0.02 1 1209 114 114 THR HA H 4.399 0.02 1 1210 114 114 THR HB H 4.766 0.02 1 1211 114 114 THR HG2 H 1.088 0.02 1 1212 114 114 THR C C 174.038 0.30 1 1213 114 114 THR CA C 61.858 0.30 1 1214 114 114 THR CB C 68.062 0.30 1 1215 114 114 THR CG2 C 23.304 0.30 1 1216 114 114 THR N N 119.387 0.30 1 1217 115 115 PHE H H 10.147 0.02 1 1218 115 115 PHE HA H 3.238 0.02 1 1219 115 115 PHE HB2 H 2.603 0.02 2 1220 115 115 PHE HB3 H 2.119 0.02 2 1221 115 115 PHE HD1 H 5.989 0.02 3 1222 115 115 PHE HD2 H 5.989 0.02 3 1223 115 115 PHE HE1 H 7.219 0.02 3 1224 115 115 PHE HE2 H 7.219 0.02 3 1225 115 115 PHE C C 176.438 0.30 1 1226 115 115 PHE CA C 57.496 0.30 1 1227 115 115 PHE CB C 39.220 0.30 1 1228 115 115 PHE CD1 C 132.724 0.30 3 1229 115 115 PHE CD2 C 132.724 0.30 3 1230 115 115 PHE N N 133.977 0.30 1 1231 116 116 PRO HA H 3.638 0.02 1 1232 116 116 PRO HB2 H 1.762 0.02 2 1233 116 116 PRO HB3 H 1.355 0.02 2 1234 116 116 PRO HG2 H 1.331 0.02 1 1235 116 116 PRO HG3 H 1.331 0.02 1 1236 116 116 PRO HD2 H 1.865 0.02 2 1237 116 116 PRO HD3 H 0.636 0.02 2 1238 116 116 PRO C C 176.130 0.30 1 1239 116 116 PRO CA C 64.784 0.30 1 1240 116 116 PRO CB C 30.582 0.30 1 1241 116 116 PRO CG C 27.488 0.30 1 1242 116 116 PRO CD C 48.838 0.30 1 1243 117 117 GLY H H 8.182 0.02 1 1244 117 117 GLY HA2 H 4.203 0.02 2 1245 117 117 GLY HA3 H 3.484 0.02 2 1246 117 117 GLY C C 176.502 0.30 1 1247 117 117 GLY CA C 45.153 0.30 1 1248 117 117 GLY N N 111.080 0.30 1 1249 118 118 HIS H H 8.193 0.02 1 1250 118 118 HIS HA H 4.648 0.02 1 1251 118 118 HIS HB2 H 3.421 0.02 2 1252 118 118 HIS HB3 H 3.234 0.02 2 1253 118 118 HIS HD2 H 6.583 0.02 1 1254 118 118 HIS HE1 H 6.746 0.02 1 1255 118 118 HIS HE2 H 11.379 0.02 1 1256 118 118 HIS C C 179.295 0.30 1 1257 118 118 HIS CA C 57.473 0.30 1 1258 118 118 HIS CB C 32.523 0.30 1 1259 118 118 HIS CD2 C 114.099 0.30 1 1260 118 118 HIS N N 121.156 0.30 1 1261 118 118 HIS ND1 N 233.581 0.30 1 1262 118 118 HIS NE2 N 161.949 0.30 1 1263 119 119 GLY H H 9.080 0.02 1 1264 119 119 GLY HA2 H 3.377 0.02 2 1265 119 119 GLY HA3 H 3.905 0.02 2 1266 119 119 GLY C C 174.528 0.30 1 1267 119 119 GLY CA C 47.565 0.30 1 1268 119 119 GLY N N 109.696 0.30 1 1269 120 120 ALA H H 7.522 0.02 1 1270 120 120 ALA HA H 3.929 0.02 1 1271 120 120 ALA HB H 1.225 0.02 1 1272 120 120 ALA C C 178.438 0.30 1 1273 120 120 ALA CA C 54.529 0.30 1 1274 120 120 ALA CB C 17.608 0.30 1 1275 120 120 ALA N N 122.735 0.30 1 1276 121 121 LEU H H 7.329 0.02 1 1277 121 121 LEU HA H 4.412 0.02 1 1278 121 121 LEU HB2 H 1.714 0.02 2 1279 121 121 LEU HB3 H 1.615 0.02 2 1280 121 121 LEU HG H 1.514 0.02 1 1281 121 121 LEU HD1 H 0.832 0.02 2 1282 121 121 LEU HD2 H 0.783 0.02 2 1283 121 121 LEU C C 178.173 0.30 1 1284 121 121 LEU CA C 55.241 0.30 1 1285 121 121 LEU CB C 44.127 0.30 1 1286 121 121 LEU CG C 27.558 0.30 1 1287 121 121 LEU CD1 C 25.104 0.30 2 1288 121 121 LEU CD2 C 23.228 0.30 2 1289 121 121 LEU N N 115.400 0.30 1 1290 122 122 MET H H 8.485 0.02 1 1291 122 122 MET HA H 4.264 0.02 1 1292 122 122 MET HB2 H 1.631 0.02 2 1293 122 122 MET HB3 H 1.387 0.02 2 1294 122 122 MET HG2 H 1.230 0.02 1 1295 122 122 MET HG3 H 1.230 0.02 1 1296 122 122 MET HE H 1.811 0.02 1 1297 122 122 MET C C 172.882 0.30 1 1298 122 122 MET CA C 54.987 0.30 1 1299 122 122 MET CB C 32.016 0.30 1 1300 122 122 MET CG C 33.110 0.30 1 1301 122 122 MET CE C 16.731 0.30 1 1302 122 122 MET N N 121.774 0.30 1 1303 123 123 ASN H H 7.244 0.02 1 1304 123 123 ASN HA H 5.390 0.02 1 1305 123 123 ASN HB2 H 3.190 0.02 2 1306 123 123 ASN HB3 H 2.456 0.02 2 1307 123 123 ASN HD21 H 7.222 0.02 1 1308 123 123 ASN HD22 H 6.461 0.02 1 1309 123 123 ASN C C 173.367 0.30 1 1310 123 123 ASN CA C 52.772 0.30 1 1311 123 123 ASN CB C 42.359 0.30 1 1312 123 123 ASN CG C 176.982 0.30 1 1313 123 123 ASN N N 114.493 0.30 1 1314 123 123 ASN ND2 N 115.940 0.30 1 1315 124 124 GLY H H 7.920 0.02 1 1316 124 124 GLY HA2 H 3.829 0.02 2 1317 124 124 GLY HA3 H 3.159 0.02 2 1318 124 124 GLY C C 171.439 0.30 1 1319 124 124 GLY CA C 45.802 0.30 1 1320 124 124 GLY N N 108.564 0.30 1 1321 125 125 LYS H H 8.117 0.02 1 1322 125 125 LYS HA H 4.702 0.02 1 1323 125 125 LYS HB2 H 1.778 0.02 1 1324 125 125 LYS HB3 H 1.778 0.02 1 1325 125 125 LYS HG2 H 1.443 0.02 2 1326 125 125 LYS HG3 H 1.372 0.02 2 1327 125 125 LYS HD2 H 1.558 0.02 1 1328 125 125 LYS HD3 H 1.558 0.02 1 1329 125 125 LYS HE2 H 2.858 0.02 1 1330 125 125 LYS HE3 H 2.858 0.02 1 1331 125 125 LYS C C 174.477 0.30 1 1332 125 125 LYS CA C 55.767 0.30 1 1333 125 125 LYS CB C 35.323 0.30 1 1334 125 125 LYS CG C 24.622 0.30 1 1335 125 125 LYS CD C 29.162 0.30 1 1336 125 125 LYS CE C 41.745 0.30 1 1337 125 125 LYS N N 120.585 0.30 1 1338 126 126 VAL H H 7.570 0.02 1 1339 126 126 VAL HA H 4.649 0.02 1 1340 126 126 VAL HB H 1.672 0.02 1 1341 126 126 VAL HG1 H 0.691 0.02 2 1342 126 126 VAL HG2 H 0.469 0.02 2 1343 126 126 VAL C C 174.805 0.30 1 1344 126 126 VAL CA C 61.207 0.30 1 1345 126 126 VAL CB C 32.415 0.30 1 1346 126 126 VAL CG1 C 21.830 0.30 2 1347 126 126 VAL CG2 C 22.209 0.30 2 1348 126 126 VAL N N 121.123 0.30 1 1349 127 127 THR H H 8.813 0.02 1 1350 127 127 THR HA H 4.374 0.02 1 1351 127 127 THR HB H 3.646 0.02 1 1352 127 127 THR HG2 H 0.999 0.02 1 1353 127 127 THR C C 172.986 0.30 1 1354 127 127 THR CA C 61.359 0.30 1 1355 127 127 THR CB C 70.491 0.30 1 1356 127 127 THR CG2 C 22.106 0.30 1 1357 127 127 THR N N 124.772 0.30 1 1358 128 128 LEU H H 8.686 0.02 1 1359 128 128 LEU HA H 4.919 0.02 1 1360 128 128 LEU HB2 H 1.443 0.02 2 1361 128 128 LEU HB3 H 1.286 0.02 2 1362 128 128 LEU HG H 1.366 0.02 1 1363 128 128 LEU HD1 H 0.626 0.02 2 1364 128 128 LEU HD2 H 0.580 0.02 2 1365 128 128 LEU C C 176.651 0.30 1 1366 128 128 LEU CA C 54.003 0.30 1 1367 128 128 LEU CB C 42.765 0.30 1 1368 128 128 LEU CG C 26.992 0.30 1 1369 128 128 LEU CD1 C 24.458 0.30 2 1370 128 128 LEU CD2 C 24.055 0.30 2 1371 128 128 LEU N N 127.593 0.30 1 1372 129 129 VAL H H 8.352 0.02 1 1373 129 129 VAL HA H 4.504 0.02 1 1374 129 129 VAL HB H 2.202 0.02 1 1375 129 129 VAL HG1 H 0.626 0.02 2 1376 129 129 VAL HG2 H 0.517 0.02 2 1377 129 129 VAL C C 174.350 0.30 1 1378 129 129 VAL CA C 58.829 0.30 1 1379 129 129 VAL CB C 34.528 0.30 1 1380 129 129 VAL CG1 C 21.831 0.30 2 1381 129 129 VAL CG2 C 17.864 0.30 2 1382 129 129 VAL N N 119.729 0.30 1 1383 130 130 ASP H H 7.844 0.02 1 1384 130 130 ASP HA H 4.057 0.02 1 1385 130 130 ASP HB2 H 2.515 0.02 2 1386 130 130 ASP HB3 H 2.327 0.02 2 1387 130 130 ASP C C 181.719 0.30 1 1388 130 130 ASP CA C 57.690 0.30 1 1389 130 130 ASP CB C 41.155 0.30 1 1390 130 130 ASP N N 124.140 0.30 1 stop_ save_