data_15664 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N chemical shift assignments of the C-terminal domain of the protein YqiJ from Escherichia coli ; _BMRB_accession_number 15664 _BMRB_flat_file_name bmr15664.str _Entry_type original _Submission_date 2008-02-19 _Accession_date 2008-02-19 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'The BMRB entry contains chemical shift assignments of residues 118 to 209 from YqiJ (residues 9 to 100 of this entry). In addition, assignments are provided for the first eight residues (GSHMLEDP) that originate from the MBP-fusion product.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Moller Heiko M. . 2 Drees Christina A. . 3 Hinderhofer Markus . . 4 Boos Winfried . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 525 "13C chemical shifts" 436 "15N chemical shifts" 91 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-06-10 original author . stop_ _Original_release_date 2009-06-10 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Evolution of prokaryotic SPFH proteins.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19138386 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hinderhofer Markus . . 2 Walker Christina A. . 3 Friemel Anke . . 4 Stuermer Heiko M. . 5 Reuter Alexander . . stop_ _Journal_abbreviation 'BMC Evol. Biol.' _Journal_name_full 'BMC evolutionary biology' _Journal_volume 9 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 10 _Page_last 10 _Year 2009 _Details . loop_ _Keyword 'cellular stress' 'Escherichia coli' 'NfeD-like protein' YqiJ stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name YqiJ _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label YqiJ $YqiJ stop_ _System_molecular_weight 11089.6 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_YqiJ _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common YqiJ _Molecular_mass 11089.6 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 100 _Mol_residue_sequence ; GSHMLEDPTGKIVAPWIPRD HSSAITEEEYIGSMALITGH QATSGNPCEGKLTDQFGQIH YLLLEPEEGKIFTKGDKVLI ICRLSATRYLAENNPWPQIL ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 HIS 4 MET 5 LEU 6 GLU 7 ASP 8 PRO 9 THR 10 GLY 11 LYS 12 ILE 13 VAL 14 ALA 15 PRO 16 TRP 17 ILE 18 PRO 19 ARG 20 ASP 21 HIS 22 SER 23 SER 24 ALA 25 ILE 26 THR 27 GLU 28 GLU 29 GLU 30 TYR 31 ILE 32 GLY 33 SER 34 MET 35 ALA 36 LEU 37 ILE 38 THR 39 GLY 40 HIS 41 GLN 42 ALA 43 THR 44 SER 45 GLY 46 ASN 47 PRO 48 CYS 49 GLU 50 GLY 51 LYS 52 LEU 53 THR 54 ASP 55 GLN 56 PHE 57 GLY 58 GLN 59 ILE 60 HIS 61 TYR 62 LEU 63 LEU 64 LEU 65 GLU 66 PRO 67 GLU 68 GLU 69 GLY 70 LYS 71 ILE 72 PHE 73 THR 74 LYS 75 GLY 76 ASP 77 LYS 78 VAL 79 LEU 80 ILE 81 ILE 82 CYS 83 ARG 84 LEU 85 SER 86 ALA 87 THR 88 ARG 89 TYR 90 LEU 91 ALA 92 GLU 93 ASN 94 ASN 95 PRO 96 TRP 97 PRO 98 GLN 99 ILE 100 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-09 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 DBJ BAB37355 "putative oxidoreductase [Escherichia coli O157:H7 str. Sakai]" 87.00 204 98.85 98.85 4.98e-55 DBJ BAE77102 "predicted inner membrane protein [Escherichia coli str. K12 substr. W3110]" 92.00 209 100.00 100.00 4.25e-60 DBJ BAG78853 "putative oxidoreductase [Escherichia coli SE11]" 92.00 209 98.91 98.91 1.34e-59 DBJ BAI27332 "predicted inner membrane protein [Escherichia coli O26:H11 str. 11368]" 92.00 209 98.91 98.91 1.34e-59 DBJ BAI32447 "predicted inner membrane protein [Escherichia coli O103:H2 str. 12009]" 92.00 209 98.91 98.91 1.34e-59 EMBL CAQ33387 "putative oxidoreductase [Escherichia coli BL21(DE3)]" 92.00 209 100.00 100.00 4.25e-60 EMBL CAR00011 "conserved hypothetical protein; putative inner membrane protein [Escherichia coli IAI1]" 92.00 209 98.91 98.91 1.34e-59 EMBL CAR14688 "conserved hypothetical protein; putative inner membrane protein [Escherichia coli UMN026]" 92.00 209 100.00 100.00 4.20e-60 EMBL CAR19662 "conserved hypothetical protein; putative inner membrane protein [Escherichia coli IAI39]" 92.00 209 100.00 100.00 3.69e-60 EMBL CAU99595 "conserved hypothetical protein; putative inner membrane protein [Escherichia coli 55989]" 92.00 209 98.91 98.91 1.34e-59 GB AAC76086 "DUF1449 family inner membrane protein [Escherichia coli str. K-12 substr. MG1655]" 92.00 209 100.00 100.00 4.25e-60 GB AAG58184 "putative oxidoreductase [Escherichia coli O157:H7 str. EDL933]" 87.00 204 98.85 98.85 4.98e-55 GB AAZ89770 "putative oxidoreductase [Shigella sonnei Ss046]" 92.00 209 98.91 98.91 4.83e-59 GB ABG71122 "putative membrane protein YqiJ [Escherichia coli 536]" 92.00 209 98.91 98.91 5.38e-59 GB ABV07459 "putative inner membrane protein [Escherichia coli HS]" 92.00 209 100.00 100.00 3.69e-60 REF NP_311959 "oxidoreductase [Escherichia coli O157:H7 str. Sakai]" 87.00 204 98.85 98.85 4.98e-55 REF NP_417522 "DUF1449 family inner membrane protein [Escherichia coli str. K-12 substr. MG1655]" 92.00 209 100.00 100.00 4.25e-60 REF WP_000016376 "hypothetical protein [Escherichia coli]" 92.00 201 100.00 100.00 5.50e-60 REF WP_000599922 "membrane protein [Escherichia coli]" 92.00 209 100.00 100.00 4.30e-60 REF WP_000599923 "hypothetical protein [Escherichia coli]" 92.00 209 100.00 100.00 4.25e-60 SP P76657 "RecName: Full=Inner membrane protein YqiJ" 92.00 209 100.00 100.00 4.25e-60 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $YqiJ . 562 Bacteria . Escherichia coli K12 yqij stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name _Details $YqiJ 'recombinant technology' . Escherichia coli BL21 MG1655 pHIHO1422 'The plasmid pHIHO1422 was constructed by fusion the coding sequence of residues 118-209 of YqiJ and the thrombin cleavage site to the 3'-end of the malE gene. The soluble C-terminal domain of YqiJ was generated by cleaving of the malE part by digestion with thrombin.' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $YqiJ 1 mM '[U-13C; U-15N]' TRIS 50 mM 'natural abundance' 'sodium chloride' 300 mM 'natural abundance' 'sodium azide' 4 mM 'natural abundance' TCEP 5 mM 'natural abundance' H2O 95 % . D2O 5 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $YqiJ 1 mM '[U-13C; U-15N]' TRIS 50 mM 'natural abundance' 'sodium chloride' 300 mM 'natural abundance' 'sodium azide' 4 mM 'natural abundance' TCEP 5 mM 'natural abundance' D2O 100 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $YqiJ 1.2 mM [U-15N] TRIS 50 mM 'natural abundance' 'sodium chloride' 300 mM 'natural abundance' 'sodium azide' 4 mM 'natural abundance' TCEP 5 mM 'natural abundance' H2O 95 % . D2O 5 % . stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version 3.6 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 1.8.4 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.0 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 DRX' _Field_strength 600 _Details 'TXI-H/C/N triple resonance probe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength 800 _Details 'TCI-H/C/N triple resonance probe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_3 save_ save_3D_HCCH-COSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_(H)CCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-13C-NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C-NOESY' _Sample_label $sample_2 save_ save_(HB)CB(CGCDCE)HE_14 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCDCE)HE _Sample_label $sample_2 save_ save_(HB)CB(CGCD)HD_15 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCD)HD _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aromatic_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_2 save_ save_3D_1H-13C-NOESY_aromatic_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C-NOESY aromatic' _Sample_label $sample_2 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' 300 . mM pH 7.5 . pH pressure 1 . atm temperature 300 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'Chemical shift referencing was done using the correction values provided by the REFCOR subroutine of the PREDITOR program (Wang and Wishart, 2005, JBNMR 31, 143).' 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 water C 13 protons ppm 4.7 internal indirect . . . 0.251449530 water H 1 protons ppm 4.7 internal direct . . . 1 water N 15 protons ppm 4.7 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '2D 1H-13C HSQC aromatic' stop_ loop_ _Sample_label $sample_3 $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name YqiJ _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 GLY HA2 H 3.63 0.02 1 2 1 1 GLY CA C 48.0 0.3 1 3 3 3 HIS HA H 4.51 0.02 1 4 3 3 HIS HB2 H 2.96 0.02 2 5 3 3 HIS HB3 H 3.00 0.02 2 6 3 3 HIS HD2 H 6.88 0.02 1 7 3 3 HIS HE1 H 7.67 0.02 1 8 3 3 HIS CA C 56.8 0.3 1 9 3 3 HIS CB C 31.1 0.3 1 10 3 3 HIS CD2 C 119.8 0.3 1 11 3 3 HIS CE1 C 138.5 0.3 1 12 4 4 MET HE H 1.97 0.02 1 13 4 4 MET CE C 17.1 0.3 1 14 5 5 LEU H H 8.16 0.02 1 15 5 5 LEU HA H 4.20 0.02 1 16 5 5 LEU HB2 H 1.50 0.02 1 17 5 5 LEU HD1 H 0.82 0.02 1 18 5 5 LEU HD2 H 0.75 0.02 1 19 5 5 LEU HG H 1.47 0.02 1 20 5 5 LEU C C 177.5 0.3 1 21 5 5 LEU CA C 55.4 0.3 1 22 5 5 LEU CB C 42.6 0.3 1 23 5 5 LEU CD1 C 25.1 0.3 1 24 5 5 LEU CD2 C 23.7 0.3 1 25 5 5 LEU CG C 27.3 0.3 1 26 5 5 LEU N N 124.3 0.3 1 27 6 6 GLU H H 8.16 0.02 1 28 6 6 GLU HA H 4.19 0.02 1 29 6 6 GLU HB2 H 1.89 0.02 2 30 6 6 GLU HB3 H 1.80 0.02 2 31 6 6 GLU HG2 H 2.09 0.02 1 32 6 6 GLU C C 176.2 0.3 1 33 6 6 GLU CA C 56.3 0.3 1 34 6 6 GLU CB C 30.9 0.3 1 35 6 6 GLU CG C 36.4 0.3 1 36 6 6 GLU N N 122.5 0.3 1 37 7 7 ASP H H 8.29 0.02 1 38 7 7 ASP HA H 4.91 0.02 1 39 7 7 ASP HB2 H 2.67 0.02 2 40 7 7 ASP HB3 H 2.38 0.02 2 41 7 7 ASP CA C 51.7 0.3 1 42 7 7 ASP CB C 41.6 0.3 1 43 7 7 ASP N N 124.0 0.3 1 44 8 8 PRO HA H 4.38 0.02 1 45 8 8 PRO HB2 H 2.22 0.02 2 46 8 8 PRO HB3 H 1.92 0.02 2 47 8 8 PRO HD2 H 3.77 0.02 1 48 8 8 PRO HG2 H 1.92 0.02 1 49 8 8 PRO C C 178.1 0.3 1 50 8 8 PRO CA C 64.2 0.3 1 51 8 8 PRO CB C 32.3 0.3 1 52 8 8 PRO CD C 51.1 0.3 1 53 8 8 PRO CG C 27.3 0.3 1 54 9 9 THR H H 8.19 0.02 1 55 9 9 THR HA H 4.18 0.02 1 56 9 9 THR HB H 4.17 0.02 1 57 9 9 THR HG2 H 1.13 0.02 1 58 9 9 THR C C 176.1 0.3 1 59 9 9 THR CA C 63.0 0.3 1 60 9 9 THR CB C 69.8 0.3 1 61 9 9 THR CG2 C 21.8 0.3 1 62 9 9 THR N N 113.2 0.3 1 63 10 10 GLY H H 8.06 0.02 1 64 10 10 GLY HA2 H 3.85 0.02 1 65 10 10 GLY C C 174.4 0.3 1 66 10 10 GLY CA C 45.7 0.3 1 67 10 10 GLY N N 111.8 0.3 1 68 11 11 LYS H H 7.81 0.02 1 69 11 11 LYS HA H 4.19 0.02 1 70 11 11 LYS HB2 H 1.68 0.02 2 71 11 11 LYS HB3 H 1.60 0.02 2 72 11 11 LYS HD2 H 1.54 0.02 1 73 11 11 LYS HE2 H 2.85 0.02 1 74 11 11 LYS HG2 H 1.30 0.02 2 75 11 11 LYS HG3 H 1.24 0.02 2 76 11 11 LYS C C 176.8 0.3 1 77 11 11 LYS CA C 56.4 0.3 1 78 11 11 LYS CB C 33.4 0.3 1 79 11 11 LYS CD C 29.1 0.3 1 80 11 11 LYS CE C 42.2 0.3 1 81 11 11 LYS CG C 24.9 0.3 1 82 11 11 LYS N N 121.6 0.3 1 83 12 12 ILE H H 8.12 0.02 1 84 12 12 ILE HA H 4.07 0.02 1 85 12 12 ILE HB H 1.73 0.02 1 86 12 12 ILE HD1 H 0.74 0.02 1 87 12 12 ILE HG12 H 1.38 0.02 2 88 12 12 ILE HG13 H 1.06 0.02 2 89 12 12 ILE HG2 H 0.74 0.02 1 90 12 12 ILE C C 176.6 0.3 1 91 12 12 ILE CA C 61.2 0.3 1 92 12 12 ILE CB C 38.5 0.3 1 93 12 12 ILE CD1 C 12.8 0.3 1 94 12 12 ILE CG1 C 27.5 0.3 1 95 12 12 ILE CG2 C 17.7 0.3 1 96 12 12 ILE N N 123.9 0.3 1 97 13 13 VAL H H 8.15 0.02 1 98 13 13 VAL HA H 3.99 0.02 1 99 13 13 VAL HB H 1.90 0.02 1 100 13 13 VAL HG1 H 0.80 0.02 1 101 13 13 VAL HG2 H 0.79 0.02 1 102 13 13 VAL C C 175.6 0.3 1 103 13 13 VAL CA C 62.0 0.3 1 104 13 13 VAL CB C 33.0 0.3 1 105 13 13 VAL CG1 C 21.4 0.3 1 106 13 13 VAL CG2 C 20.7 0.3 1 107 13 13 VAL N N 126.7 0.3 1 108 14 14 ALA H H 8.18 0.02 1 109 14 14 ALA HA H 4.35 0.02 1 110 14 14 ALA HB H 1.04 0.02 1 111 14 14 ALA CA C 50.4 0.3 1 112 14 14 ALA CB C 18.4 0.3 1 113 14 14 ALA N N 130.3 0.3 1 114 15 15 PRO HA H 4.23 0.02 1 115 15 15 PRO HB2 H 1.87 0.02 2 116 15 15 PRO HB3 H 1.28 0.02 2 117 15 15 PRO HD2 H 3.34 0.02 2 118 15 15 PRO HD3 H 3.50 0.02 2 119 15 15 PRO HG2 H 1.24 0.02 2 120 15 15 PRO HG3 H 1.62 0.02 2 121 15 15 PRO C C 176.7 0.3 1 122 15 15 PRO CA C 63.4 0.3 1 123 15 15 PRO CB C 31.9 0.3 1 124 15 15 PRO CD C 50.8 0.3 1 125 15 15 PRO CG C 26.5 0.3 1 126 16 16 TRP H H 7.75 0.02 1 127 16 16 TRP HA H 4.53 0.02 1 128 16 16 TRP HB2 H 3.15 0.02 2 129 16 16 TRP HB3 H 3.09 0.02 2 130 16 16 TRP HD1 H 7.07 0.02 1 131 16 16 TRP HE1 H 10.08 0.02 1 132 16 16 TRP HE3 H 7.44 0.02 1 133 16 16 TRP HH2 H 7.09 0.02 1 134 16 16 TRP HZ2 H 7.36 0.02 1 135 16 16 TRP HZ3 H 6.99 0.02 1 136 16 16 TRP C C 175.8 0.3 1 137 16 16 TRP CA C 57.5 0.3 1 138 16 16 TRP CB C 29.3 0.3 1 139 16 16 TRP CD1 C 127.1 0.3 1 140 16 16 TRP CE3 C 120.7 0.3 1 141 16 16 TRP CH2 C 124.6 0.3 1 142 16 16 TRP CZ2 C 115.6 0.3 1 143 16 16 TRP CZ3 C 122.0 0.3 1 144 16 16 TRP N N 121.3 0.3 1 145 16 16 TRP NE1 N 131.1 0.3 1 146 17 17 ILE H H 7.46 0.02 1 147 17 17 ILE HA H 4.19 0.02 1 148 17 17 ILE HB H 1.55 0.02 1 149 17 17 ILE HD1 H 0.64 0.02 1 150 17 17 ILE HG12 H 1.16 0.02 2 151 17 17 ILE HG13 H 0.86 0.02 2 152 17 17 ILE HG2 H 0.69 0.02 1 153 17 17 ILE CA C 58.1 0.3 1 154 17 17 ILE CB C 39.0 0.3 1 155 17 17 ILE CD1 C 12.9 0.3 1 156 17 17 ILE CG1 C 26.9 0.3 1 157 17 17 ILE CG2 C 17.1 0.3 1 158 17 17 ILE N N 126.9 0.3 1 159 18 18 PRO HA H 4.03 0.02 1 160 18 18 PRO HB2 H 2.13 0.02 2 161 18 18 PRO HB3 H 1.75 0.02 2 162 18 18 PRO HD2 H 3.60 0.02 2 163 18 18 PRO HD3 H 3.44 0.02 2 164 18 18 PRO HG2 H 1.87 0.02 2 165 18 18 PRO HG3 H 1.75 0.02 2 166 18 18 PRO C C 177.2 0.3 1 167 18 18 PRO CA C 63.1 0.3 1 168 18 18 PRO CB C 32.1 0.3 1 169 18 18 PRO CD C 50.6 0.3 1 170 18 18 PRO CG C 27.4 0.3 1 171 19 19 ARG H H 8.17 0.02 1 172 19 19 ARG HA H 4.14 0.02 1 173 19 19 ARG HB2 H 1.61 0.02 2 174 19 19 ARG HB3 H 1.67 0.02 2 175 19 19 ARG HD2 H 3.04 0.02 1 176 19 19 ARG HG2 H 1.47 0.02 1 177 19 19 ARG C C 176.4 0.3 1 178 19 19 ARG CA C 56.2 0.3 1 179 19 19 ARG CB C 31.2 0.3 1 180 19 19 ARG CD C 43.4 0.3 1 181 19 19 ARG CG C 27.2 0.3 1 182 19 19 ARG N N 122.3 0.3 1 183 20 20 ASP H H 8.19 0.02 1 184 20 20 ASP HA H 4.47 0.02 1 185 20 20 ASP HB2 H 2.53 0.02 1 186 20 20 ASP CA C 54.2 0.3 1 187 20 20 ASP CB C 41.3 0.3 1 188 20 20 ASP N N 121.9 0.3 1 189 21 21 HIS HA H 4.46 0.02 1 190 21 21 HIS HB2 H 2.94 0.02 2 191 21 21 HIS HB3 H 3.04 0.02 2 192 21 21 HIS HD2 H 6.88 0.02 1 193 21 21 HIS HE1 H 7.67 0.02 1 194 21 21 HIS CA C 57.1 0.3 1 195 21 21 HIS CB C 30.9 0.3 1 196 21 21 HIS CD2 C 119.8 0.3 1 197 21 21 HIS CE1 C 138.5 0.3 1 198 22 22 SER HA H 4.30 0.02 1 199 22 22 SER HB2 H 3.70 0.02 2 200 22 22 SER HB3 H 3.77 0.02 2 201 22 22 SER CA C 59.1 0.3 1 202 22 22 SER CB C 64.0 0.3 1 203 23 23 SER HA H 4.35 0.02 1 204 23 23 SER HB2 H 3.79 0.02 1 205 23 23 SER C C 174.4 0.3 1 206 23 23 SER CA C 58.6 0.3 1 207 23 23 SER CB C 64.4 0.3 1 208 24 24 ALA H H 8.07 0.02 1 209 24 24 ALA HA H 4.26 0.02 1 210 24 24 ALA HB H 1.27 0.02 1 211 24 24 ALA C C 178.1 0.3 1 212 24 24 ALA CA C 52.8 0.3 1 213 24 24 ALA CB C 19.5 0.3 1 214 24 24 ALA N N 126.6 0.3 1 215 25 25 ILE H H 7.98 0.02 1 216 25 25 ILE HA H 4.14 0.02 1 217 25 25 ILE HB H 1.78 0.02 1 218 25 25 ILE HD1 H 0.69 0.02 1 219 25 25 ILE HG12 H 1.08 0.02 2 220 25 25 ILE HG13 H 1.38 0.02 2 221 25 25 ILE HG2 H 0.80 0.02 1 222 25 25 ILE C C 176.9 0.3 1 223 25 25 ILE CA C 61.4 0.3 1 224 25 25 ILE CB C 38.8 0.3 1 225 25 25 ILE CD1 C 13.2 0.3 1 226 25 25 ILE CG1 C 27.4 0.3 1 227 25 25 ILE CG2 C 17.8 0.3 1 228 25 25 ILE N N 120.6 0.3 1 229 26 26 THR H H 8.05 0.02 1 230 26 26 THR HA H 4.28 0.02 1 231 26 26 THR HB H 4.17 0.02 1 232 26 26 THR HG2 H 1.09 0.02 1 233 26 26 THR C C 175.1 0.3 1 234 26 26 THR CA C 61.8 0.3 1 235 26 26 THR CB C 70.3 0.3 1 236 26 26 THR CG2 C 21.8 0.3 1 237 26 26 THR N N 118.7 0.3 1 238 27 27 GLU H H 8.35 0.02 1 239 27 27 GLU HA H 3.91 0.02 1 240 27 27 GLU HB2 H 1.93 0.02 2 241 27 27 GLU HB3 H 1.83 0.02 2 242 27 27 GLU HG2 H 2.15 0.02 1 243 27 27 GLU C C 177.4 0.3 1 244 27 27 GLU CA C 57.4 0.3 1 245 27 27 GLU CB C 30.1 0.3 1 246 27 27 GLU CG C 36.6 0.3 1 247 27 27 GLU N N 123.1 0.3 1 248 28 28 GLU H H 8.15 0.02 1 249 28 28 GLU HA H 4.04 0.02 1 250 28 28 GLU HB2 H 1.94 0.02 2 251 28 28 GLU HB3 H 1.83 0.02 2 252 28 28 GLU HG2 H 2.12 0.02 1 253 28 28 GLU C C 177.1 0.3 1 254 28 28 GLU CA C 57.1 0.3 1 255 28 28 GLU CB C 30.2 0.3 1 256 28 28 GLU CG C 36.6 0.3 1 257 28 28 GLU N N 122.1 0.3 1 258 29 29 GLU H H 7.95 0.02 1 259 29 29 GLU HA H 3.94 0.02 1 260 29 29 GLU HB2 H 1.62 0.02 2 261 29 29 GLU HB3 H 1.68 0.02 2 262 29 29 GLU HG2 H 1.84 0.02 2 263 29 29 GLU HG3 H 1.91 0.02 2 264 29 29 GLU C C 177.2 0.3 1 265 29 29 GLU CA C 57.4 0.3 1 266 29 29 GLU CB C 30.2 0.3 1 267 29 29 GLU CG C 36.6 0.3 1 268 29 29 GLU N N 122.8 0.3 1 269 30 30 TYR H H 7.89 0.02 1 270 30 30 TYR HA H 4.68 0.02 1 271 30 30 TYR HB3 H 2.59 0.02 1 272 30 30 TYR HD1 H 6.58 0.02 1 273 30 30 TYR HE1 H 6.23 0.02 1 274 30 30 TYR C C 177.0 0.3 1 275 30 30 TYR CA C 58.3 0.3 1 276 30 30 TYR CB C 37.5 0.3 1 277 30 30 TYR CD1 C 132.3 0.3 1 278 30 30 TYR CD2 C 132.3 0.3 1 279 30 30 TYR CE1 C 117.5 0.3 1 280 30 30 TYR CE2 C 117.5 0.3 1 281 30 30 TYR N N 117.9 0.3 1 282 31 31 ILE H H 7.37 0.02 1 283 31 31 ILE HA H 3.29 0.02 1 284 31 31 ILE HB H 1.88 0.02 1 285 31 31 ILE HD1 H 0.81 0.02 1 286 31 31 ILE HG12 H 1.48 0.02 2 287 31 31 ILE HG13 H 1.33 0.02 2 288 31 31 ILE HG2 H 0.82 0.02 1 289 31 31 ILE C C 178.3 0.3 1 290 31 31 ILE CA C 63.0 0.3 1 291 31 31 ILE CB C 35.6 0.3 1 292 31 31 ILE CD1 C 11.8 0.3 1 293 31 31 ILE CG1 C 28.5 0.3 1 294 31 31 ILE CG2 C 18.1 0.3 1 295 31 31 ILE N N 119.5 0.3 1 296 32 32 GLY H H 8.74 0.02 1 297 32 32 GLY HA2 H 4.31 0.02 2 298 32 32 GLY HA3 H 3.56 0.02 2 299 32 32 GLY C C 174.7 0.3 1 300 32 32 GLY CA C 45.3 0.3 1 301 32 32 GLY N N 117.6 0.3 1 302 33 33 SER H H 7.86 0.02 1 303 33 33 SER HA H 4.49 0.02 1 304 33 33 SER HB2 H 3.85 0.02 2 305 33 33 SER HB3 H 3.74 0.02 2 306 33 33 SER C C 172.5 0.3 1 307 33 33 SER CA C 59.1 0.3 1 308 33 33 SER CB C 64.9 0.3 1 309 33 33 SER N N 117.3 0.3 1 310 34 34 MET H H 8.25 0.02 1 311 34 34 MET HA H 5.34 0.02 1 312 34 34 MET HB2 H 1.78 0.02 2 313 34 34 MET HB3 H 1.72 0.02 2 314 34 34 MET HE H 1.80 0.02 1 315 34 34 MET HG2 H 2.32 0.02 2 316 34 34 MET HG3 H 2.41 0.02 2 317 34 34 MET C C 176.2 0.3 1 318 34 34 MET CA C 53.7 0.3 1 319 34 34 MET CB C 33.6 0.3 1 320 34 34 MET CE C 16.8 0.3 1 321 34 34 MET CG C 32.2 0.3 1 322 34 34 MET N N 121.7 0.3 1 323 35 35 ALA H H 9.02 0.02 1 324 35 35 ALA HA H 4.67 0.02 1 325 35 35 ALA HB H 0.71 0.02 1 326 35 35 ALA C C 174.8 0.3 1 327 35 35 ALA CA C 50.0 0.3 1 328 35 35 ALA CB C 23.1 0.3 1 329 35 35 ALA N N 125.0 0.3 1 330 36 36 LEU H H 8.34 0.02 1 331 36 36 LEU HA H 4.84 0.02 1 332 36 36 LEU HB2 H 1.25 0.02 2 333 36 36 LEU HB3 H 1.54 0.02 2 334 36 36 LEU HD1 H 0.69 0.02 1 335 36 36 LEU HD2 H 0.71 0.02 1 336 36 36 LEU HG H 1.22 0.02 1 337 36 36 LEU C C 177.1 0.3 1 338 36 36 LEU CA C 52.8 0.3 1 339 36 36 LEU CB C 45.7 0.3 1 340 36 36 LEU CD1 C 24.3 0.3 1 341 36 36 LEU CD2 C 26.1 0.3 1 342 36 36 LEU CG C 27.4 0.3 1 343 36 36 LEU N N 123.1 0.3 1 344 37 37 ILE H H 9.00 0.02 1 345 37 37 ILE HA H 4.07 0.02 1 346 37 37 ILE HB H 2.17 0.02 1 347 37 37 ILE HD1 H 0.22 0.02 1 348 37 37 ILE HG12 H 0.68 0.02 2 349 37 37 ILE HG13 H 1.35 0.02 2 350 37 37 ILE HG2 H 0.56 0.02 1 351 37 37 ILE C C 177.5 0.3 1 352 37 37 ILE CA C 59.9 0.3 1 353 37 37 ILE CB C 34.4 0.3 1 354 37 37 ILE CD1 C 10.1 0.3 1 355 37 37 ILE CG1 C 26.8 0.3 1 356 37 37 ILE CG2 C 17.9 0.3 1 357 37 37 ILE N N 126.3 0.3 1 358 38 38 THR H H 8.71 0.02 1 359 38 38 THR HA H 4.41 0.02 1 360 38 38 THR HB H 4.23 0.02 1 361 38 38 THR HG2 H 1.08 0.02 1 362 38 38 THR C C 177.2 0.3 1 363 38 38 THR CA C 62.6 0.3 1 364 38 38 THR CB C 68.3 0.3 1 365 38 38 THR CG2 C 23.4 0.3 1 366 38 38 THR N N 124.1 0.3 1 367 39 39 GLY H H 7.84 0.02 1 368 39 39 GLY HA2 H 4.29 0.02 2 369 39 39 GLY HA3 H 3.67 0.02 2 370 39 39 GLY C C 171.0 0.3 1 371 39 39 GLY CA C 44.9 0.3 1 372 39 39 GLY N N 111.7 0.3 1 373 40 40 HIS H H 7.98 0.02 1 374 40 40 HIS HA H 4.18 0.02 1 375 40 40 HIS HB3 H 3.04 0.02 1 376 40 40 HIS HD2 H 6.96 0.02 1 377 40 40 HIS HE1 H 7.86 0.02 1 378 40 40 HIS C C 177.5 0.3 1 379 40 40 HIS CA C 60.7 0.3 1 380 40 40 HIS CB C 31.8 0.3 1 381 40 40 HIS CD2 C 119.2 0.3 1 382 40 40 HIS CE1 C 137.6 0.3 1 383 40 40 HIS N N 115.0 0.3 1 384 41 41 GLN H H 7.21 0.02 1 385 41 41 GLN HA H 4.96 0.02 1 386 41 41 GLN HB2 H 1.83 0.02 2 387 41 41 GLN HB3 H 1.87 0.02 2 388 41 41 GLN HE21 H 7.35 0.02 1 389 41 41 GLN HE22 H 6.69 0.02 1 390 41 41 GLN HG2 H 2.00 0.02 2 391 41 41 GLN HG3 H 2.05 0.02 2 392 41 41 GLN C C 174.0 0.3 1 393 41 41 GLN CA C 55.1 0.3 1 394 41 41 GLN CB C 32.3 0.3 1 395 41 41 GLN CD C 181.0 0.3 1 396 41 41 GLN CG C 33.9 0.3 1 397 41 41 GLN N N 115.3 0.3 1 398 41 41 GLN NE2 N 112.8 0.3 1 399 42 42 ALA H H 8.66 0.02 1 400 42 42 ALA HA H 5.03 0.02 1 401 42 42 ALA HB H 1.72 0.02 1 402 42 42 ALA C C 176.2 0.3 1 403 42 42 ALA CA C 51.7 0.3 1 404 42 42 ALA CB C 25.9 0.3 1 405 42 42 ALA N N 125.2 0.3 1 406 43 43 THR H H 7.76 0.02 1 407 43 43 THR HA H 4.30 0.02 1 408 43 43 THR HB H 4.31 0.02 1 409 43 43 THR HG2 H 1.12 0.02 1 410 43 43 THR C C 174.8 0.3 1 411 43 43 THR CA C 59.5 0.3 1 412 43 43 THR CB C 72.8 0.3 1 413 43 43 THR CG2 C 23.3 0.3 1 414 43 43 THR N N 110.7 0.3 1 415 44 44 SER H H 9.44 0.02 1 416 44 44 SER HA H 4.05 0.02 1 417 44 44 SER HB2 H 3.61 0.02 1 418 44 44 SER C C 177.9 0.3 1 419 44 44 SER CA C 60.6 0.3 1 420 44 44 SER CB C 62.6 0.3 1 421 44 44 SER N N 119.1 0.3 1 422 45 45 GLY H H 9.11 0.02 1 423 45 45 GLY HA2 H 3.55 0.02 2 424 45 45 GLY HA3 H 4.11 0.02 2 425 45 45 GLY C C 173.8 0.3 1 426 45 45 GLY CA C 45.7 0.3 1 427 45 45 GLY N N 119.0 0.3 1 428 46 46 ASN H H 8.40 0.02 1 429 46 46 ASN HA H 5.09 0.02 1 430 46 46 ASN HB2 H 2.53 0.02 2 431 46 46 ASN HB3 H 2.58 0.02 2 432 46 46 ASN HD21 H 6.77 0.02 1 433 46 46 ASN HD22 H 7.21 0.02 1 434 46 46 ASN CA C 51.6 0.3 1 435 46 46 ASN CB C 39.8 0.3 1 436 46 46 ASN CG C 178.9 0.3 1 437 46 46 ASN N N 120.4 0.3 1 438 46 46 ASN ND2 N 115.4 0.3 1 439 47 47 PRO HA H 4.78 0.02 1 440 47 47 PRO HB2 H 2.29 0.02 2 441 47 47 PRO HB3 H 1.80 0.02 2 442 47 47 PRO HD2 H 3.44 0.02 2 443 47 47 PRO HD3 H 3.60 0.02 2 444 47 47 PRO HG2 H 1.76 0.02 2 445 47 47 PRO HG3 H 1.67 0.02 2 446 47 47 PRO C C 176.9 0.3 1 447 47 47 PRO CA C 63.0 0.3 1 448 47 47 PRO CB C 34.6 0.3 1 449 47 47 PRO CD C 50.5 0.3 1 450 47 47 PRO CG C 26.7 0.3 1 451 48 48 CYS H H 8.79 0.02 1 452 48 48 CYS HA H 5.06 0.02 1 453 48 48 CYS HB2 H 2.85 0.02 2 454 48 48 CYS HB3 H 3.41 0.02 2 455 48 48 CYS C C 172.5 0.3 1 456 48 48 CYS CA C 55.8 0.3 1 457 48 48 CYS CB C 32.7 0.3 1 458 48 48 CYS N N 114.3 0.3 1 459 49 49 GLU H H 8.65 0.02 1 460 49 49 GLU HA H 4.62 0.02 1 461 49 49 GLU HB2 H 1.87 0.02 1 462 49 49 GLU HG2 H 2.24 0.02 1 463 49 49 GLU C C 176.8 0.3 1 464 49 49 GLU CA C 58.1 0.3 1 465 49 49 GLU CB C 31.7 0.3 1 466 49 49 GLU CG C 38.3 0.3 1 467 49 49 GLU N N 120.2 0.3 1 468 50 50 GLY H H 8.83 0.02 1 469 50 50 GLY HA2 H 3.36 0.02 2 470 50 50 GLY HA3 H 4.99 0.02 2 471 50 50 GLY C C 171.2 0.3 1 472 50 50 GLY CA C 45.4 0.3 1 473 50 50 GLY N N 111.8 0.3 1 474 51 51 LYS H H 8.98 0.02 1 475 51 51 LYS HA H 5.00 0.02 1 476 51 51 LYS HB3 H 1.37 0.02 1 477 51 51 LYS HD2 H 1.41 0.02 1 478 51 51 LYS HE2 H 2.67 0.02 1 479 51 51 LYS HG2 H 0.89 0.02 1 480 51 51 LYS C C 175.1 0.3 1 481 51 51 LYS CA C 54.6 0.3 1 482 51 51 LYS CB C 37.1 0.3 1 483 51 51 LYS CD C 30.3 0.3 1 484 51 51 LYS CE C 42.2 0.3 1 485 51 51 LYS CG C 24.4 0.3 1 486 51 51 LYS N N 119.7 0.3 1 487 52 52 LEU H H 8.84 0.02 1 488 52 52 LEU HA H 4.57 0.02 1 489 52 52 LEU HB2 H 1.36 0.02 1 490 52 52 LEU HD1 H 0.39 0.02 1 491 52 52 LEU HD2 H 0.28 0.02 1 492 52 52 LEU HG H 1.32 0.02 1 493 52 52 LEU C C 174.8 0.3 1 494 52 52 LEU CA C 54.3 0.3 1 495 52 52 LEU CB C 45.7 0.3 1 496 52 52 LEU CD1 C 26.4 0.3 1 497 52 52 LEU CD2 C 26.4 0.3 1 498 52 52 LEU CG C 26.7 0.3 1 499 52 52 LEU N N 128.5 0.3 1 500 53 53 THR H H 8.46 0.02 1 501 53 53 THR HA H 4.93 0.02 1 502 53 53 THR HB H 3.78 0.02 1 503 53 53 THR HG2 H 1.06 0.02 1 504 53 53 THR C C 175.2 0.3 1 505 53 53 THR CA C 61.6 0.3 1 506 53 53 THR CB C 69.7 0.3 1 507 53 53 THR CG2 C 21.3 0.3 1 508 53 53 THR N N 121.1 0.3 1 509 54 54 ASP H H 8.93 0.02 1 510 54 54 ASP HA H 4.56 0.02 1 511 54 54 ASP HB2 H 3.43 0.02 2 512 54 54 ASP HB3 H 2.47 0.02 2 513 54 54 ASP C C 178.7 0.3 1 514 54 54 ASP CA C 53.0 0.3 1 515 54 54 ASP CB C 42.3 0.3 1 516 54 54 ASP N N 128.2 0.3 1 517 55 55 GLN H H 8.83 0.02 1 518 55 55 GLN HA H 3.97 0.02 1 519 55 55 GLN HB2 H 1.62 0.02 2 520 55 55 GLN HB3 H 1.73 0.02 2 521 55 55 GLN HE21 H 7.23 0.02 1 522 55 55 GLN HE22 H 6.71 0.02 1 523 55 55 GLN HG2 H 1.03 0.02 2 524 55 55 GLN HG3 H 1.49 0.02 2 525 55 55 GLN C C 176.2 0.3 1 526 55 55 GLN CA C 57.8 0.3 1 527 55 55 GLN CB C 28.0 0.3 1 528 55 55 GLN CD C 180.8 0.3 1 529 55 55 GLN CG C 32.5 0.3 1 530 55 55 GLN N N 117.4 0.3 1 531 55 55 GLN NE2 N 114.5 0.3 1 532 56 56 PHE H H 8.25 0.02 1 533 56 56 PHE HA H 4.68 0.02 1 534 56 56 PHE HB2 H 3.44 0.02 2 535 56 56 PHE HB3 H 2.92 0.02 2 536 56 56 PHE HD1 H 7.15 0.02 1 537 56 56 PHE HE1 H 7.24 0.02 1 538 56 56 PHE HZ H 6.95 0.02 1 539 56 56 PHE C C 176.8 0.3 1 540 56 56 PHE CA C 56.9 0.3 1 541 56 56 PHE CB C 39.0 0.3 1 542 56 56 PHE CD1 C 131.7 0.3 1 543 56 56 PHE CD2 C 131.7 0.3 1 544 56 56 PHE CE1 C 131.9 0.3 1 545 56 56 PHE CE2 C 131.9 0.3 1 546 56 56 PHE CZ C 130.6 0.3 1 547 56 56 PHE N N 121.3 0.3 1 548 57 57 GLY H H 8.07 0.02 1 549 57 57 GLY HA2 H 4.13 0.02 2 550 57 57 GLY HA3 H 3.36 0.02 2 551 57 57 GLY C C 174.7 0.3 1 552 57 57 GLY CA C 45.5 0.3 1 553 57 57 GLY N N 109.9 0.3 1 554 58 58 GLN H H 8.41 0.02 1 555 58 58 GLN HA H 4.22 0.02 1 556 58 58 GLN HB2 H 2.30 0.02 2 557 58 58 GLN HB3 H 1.97 0.02 2 558 58 58 GLN HE21 H 7.73 0.02 1 559 58 58 GLN HE22 H 6.82 0.02 1 560 58 58 GLN HG2 H 2.19 0.02 2 561 58 58 GLN HG3 H 2.05 0.02 2 562 58 58 GLN C C 175.4 0.3 1 563 58 58 GLN CA C 55.1 0.3 1 564 58 58 GLN CB C 29.0 0.3 1 565 58 58 GLN CD C 180.8 0.3 1 566 58 58 GLN CG C 34.2 0.3 1 567 58 58 GLN N N 123.1 0.3 1 568 58 58 GLN NE2 N 114.4 0.3 1 569 59 59 ILE H H 8.14 0.02 1 570 59 59 ILE HA H 4.50 0.02 1 571 59 59 ILE HB H 1.45 0.02 1 572 59 59 ILE HD1 H 0.68 0.02 1 573 59 59 ILE HG12 H 0.95 0.02 2 574 59 59 ILE HG13 H 1.39 0.02 2 575 59 59 ILE HG2 H 0.35 0.02 1 576 59 59 ILE C C 176.2 0.3 1 577 59 59 ILE CA C 60.7 0.3 1 578 59 59 ILE CB C 38.9 0.3 1 579 59 59 ILE CD1 C 13.5 0.3 1 580 59 59 ILE CG1 C 28.2 0.3 1 581 59 59 ILE CG2 C 18.5 0.3 1 582 59 59 ILE N N 125.0 0.3 1 583 60 60 HIS H H 9.00 0.02 1 584 60 60 HIS HA H 4.58 0.02 1 585 60 60 HIS HB2 H 2.49 0.02 2 586 60 60 HIS HB3 H 2.71 0.02 2 587 60 60 HIS HD2 H 6.70 0.02 1 588 60 60 HIS HE1 H 7.67 0.02 1 589 60 60 HIS C C 174.0 0.3 1 590 60 60 HIS CA C 54.8 0.3 1 591 60 60 HIS CB C 33.6 0.3 1 592 60 60 HIS CD2 C 118.9 0.3 1 593 60 60 HIS CE1 C 139.0 0.3 1 594 60 60 HIS N N 127.8 0.3 1 595 61 61 TYR H H 8.58 0.02 1 596 61 61 TYR HA H 5.21 0.02 1 597 61 61 TYR HB2 H 2.75 0.02 2 598 61 61 TYR HB3 H 2.67 0.02 2 599 61 61 TYR HD1 H 6.92 0.02 1 600 61 61 TYR HE1 H 6.59 0.02 1 601 61 61 TYR C C 176.0 0.3 1 602 61 61 TYR CA C 57.6 0.3 1 603 61 61 TYR CB C 39.9 0.3 1 604 61 61 TYR CD1 C 133.3 0.3 1 605 61 61 TYR CD2 C 133.3 0.3 1 606 61 61 TYR CE1 C 117.7 0.3 1 607 61 61 TYR CE2 C 117.7 0.3 1 608 61 61 TYR N N 122.5 0.3 1 609 62 62 LEU H H 8.51 0.02 1 610 62 62 LEU HA H 4.83 0.02 1 611 62 62 LEU HB2 H 1.06 0.02 2 612 62 62 LEU HB3 H 1.32 0.02 2 613 62 62 LEU HD1 H -0.17 0.02 1 614 62 62 LEU HD2 H 0.26 0.02 1 615 62 62 LEU HG H 1.02 0.02 1 616 62 62 LEU C C 175.8 0.3 1 617 62 62 LEU CA C 53.6 0.3 1 618 62 62 LEU CB C 45.9 0.3 1 619 62 62 LEU CD1 C 25.8 0.3 1 620 62 62 LEU CD2 C 23.8 0.3 1 621 62 62 LEU CG C 27.3 0.3 1 622 62 62 LEU N N 124.3 0.3 1 623 63 63 LEU H H 7.89 0.02 1 624 63 63 LEU HA H 4.73 0.02 1 625 63 63 LEU HB2 H 2.13 0.02 2 626 63 63 LEU HB3 H 1.00 0.02 2 627 63 63 LEU HD1 H 0.75 0.02 1 628 63 63 LEU HD2 H 0.62 0.02 1 629 63 63 LEU HG H 1.59 0.02 1 630 63 63 LEU C C 175.9 0.3 1 631 63 63 LEU CA C 54.4 0.3 1 632 63 63 LEU CB C 43.1 0.3 1 633 63 63 LEU CD1 C 25.6 0.3 1 634 63 63 LEU CD2 C 23.1 0.3 1 635 63 63 LEU CG C 26.8 0.3 1 636 63 63 LEU N N 121.3 0.3 1 637 64 64 LEU H H 8.85 0.02 1 638 64 64 LEU HA H 5.51 0.02 1 639 64 64 LEU HB2 H 1.52 0.02 2 640 64 64 LEU HB3 H 1.09 0.02 2 641 64 64 LEU HD1 H 0.35 0.02 1 642 64 64 LEU HD2 H 0.56 0.02 1 643 64 64 LEU HG H 1.33 0.02 1 644 64 64 LEU C C 175.7 0.3 1 645 64 64 LEU CA C 53.3 0.3 1 646 64 64 LEU CB C 47.0 0.3 1 647 64 64 LEU CD1 C 27.3 0.3 1 648 64 64 LEU CD2 C 26.4 0.3 1 649 64 64 LEU CG C 27.3 0.3 1 650 64 64 LEU N N 124.0 0.3 1 651 65 65 GLU H H 8.38 0.02 1 652 65 65 GLU HA H 4.67 0.02 1 653 65 65 GLU HB2 H 1.61 0.02 2 654 65 65 GLU HB3 H 1.74 0.02 2 655 65 65 GLU HG2 H 2.00 0.02 1 656 65 65 GLU CA C 52.6 0.3 1 657 65 65 GLU CB C 33.1 0.3 1 658 65 65 GLU CG C 36.2 0.3 1 659 65 65 GLU N N 115.1 0.3 1 660 66 66 PRO HA H 4.28 0.02 1 661 66 66 PRO HB2 H 2.14 0.02 2 662 66 66 PRO HB3 H 1.76 0.02 2 663 66 66 PRO HD2 H 3.59 0.02 2 664 66 66 PRO HD3 H 3.42 0.02 2 665 66 66 PRO HG2 H 1.87 0.02 1 666 66 66 PRO C C 177.2 0.3 1 667 66 66 PRO CA C 63.4 0.3 1 668 66 66 PRO CB C 32.2 0.3 1 669 66 66 PRO CD C 50.8 0.3 1 670 66 66 PRO CG C 27.4 0.3 1 671 67 67 GLU H H 8.21 0.02 1 672 67 67 GLU HA H 3.98 0.02 1 673 67 67 GLU HB2 H 2.07 0.02 2 674 67 67 GLU HB3 H 1.79 0.02 2 675 67 67 GLU HG2 H 2.23 0.02 1 676 67 67 GLU C C 175.8 0.3 1 677 67 67 GLU CA C 56.3 0.3 1 678 67 67 GLU CB C 32.1 0.3 1 679 67 67 GLU CG C 37.8 0.3 1 680 67 67 GLU N N 117.4 0.3 1 681 68 68 GLU H H 8.54 0.02 1 682 68 68 GLU HA H 3.88 0.02 1 683 68 68 GLU HB2 H 1.84 0.02 2 684 68 68 GLU HB3 H 1.92 0.02 2 685 68 68 GLU HG2 H 2.18 0.02 1 686 68 68 GLU CA C 58.9 0.3 1 687 68 68 GLU CB C 29.8 0.3 1 688 68 68 GLU CG C 36.2 0.3 1 689 68 68 GLU N N 121.0 0.3 1 690 69 69 GLY HA2 H 3.56 0.02 2 691 69 69 GLY HA3 H 4.21 0.02 2 692 69 69 GLY C C 174.5 0.3 1 693 69 69 GLY CA C 45.2 0.3 1 694 70 70 LYS H H 7.64 0.02 1 695 70 70 LYS HA H 4.63 0.02 1 696 70 70 LYS HB2 H 1.83 0.02 2 697 70 70 LYS HB3 H 1.74 0.02 2 698 70 70 LYS HD2 H 1.71 0.02 2 699 70 70 LYS HD3 H 1.51 0.02 2 700 70 70 LYS HE2 H 2.90 0.02 1 701 70 70 LYS HG2 H 1.24 0.02 1 702 70 70 LYS C C 175.0 0.3 1 703 70 70 LYS CA C 55.2 0.3 1 704 70 70 LYS CB C 35.4 0.3 1 705 70 70 LYS CD C 29.6 0.3 1 706 70 70 LYS CE C 42.7 0.3 1 707 70 70 LYS CG C 26.2 0.3 1 708 70 70 LYS N N 121.6 0.3 1 709 71 71 ILE H H 8.06 0.02 1 710 71 71 ILE HA H 4.68 0.02 1 711 71 71 ILE HB H 1.55 0.02 1 712 71 71 ILE HD1 H 0.64 0.02 1 713 71 71 ILE HG12 H 1.42 0.02 2 714 71 71 ILE HG13 H 0.78 0.02 2 715 71 71 ILE HG2 H 0.73 0.02 1 716 71 71 ILE C C 176.1 0.3 1 717 71 71 ILE CA C 60.5 0.3 1 718 71 71 ILE CB C 42.8 0.3 1 719 71 71 ILE CD1 C 14.1 0.3 1 720 71 71 ILE CG1 C 28.3 0.3 1 721 71 71 ILE CG2 C 16.4 0.3 1 722 71 71 ILE N N 118.2 0.3 1 723 72 72 PHE H H 8.42 0.02 1 724 72 72 PHE HA H 5.53 0.02 1 725 72 72 PHE HB2 H 3.18 0.02 2 726 72 72 PHE HB3 H 2.76 0.02 2 727 72 72 PHE HD1 H 6.92 0.02 1 728 72 72 PHE HE1 H 6.99 0.02 1 729 72 72 PHE HZ H 6.86 0.02 1 730 72 72 PHE C C 175.8 0.3 1 731 72 72 PHE CA C 52.6 0.3 1 732 72 72 PHE CB C 41.8 0.3 1 733 72 72 PHE CD1 C 133.3 0.3 1 734 72 72 PHE CD2 C 133.3 0.3 1 735 72 72 PHE CE1 C 133.3 0.3 1 736 72 72 PHE CE2 C 133.3 0.3 1 737 72 72 PHE CZ C 131.2 0.3 1 738 72 72 PHE N N 123.3 0.3 1 739 73 73 THR H H 9.01 0.02 1 740 73 73 THR HA H 4.66 0.02 1 741 73 73 THR HB H 4.00 0.02 1 742 73 73 THR HG2 H 1.18 0.02 1 743 73 73 THR C C 172.9 0.3 1 744 73 73 THR CA C 60.8 0.3 1 745 73 73 THR CB C 72.3 0.3 1 746 73 73 THR CG2 C 21.6 0.3 1 747 73 73 THR N N 116.2 0.3 1 748 74 74 LYS H H 6.96 0.02 1 749 74 74 LYS HA H 3.66 0.02 1 750 74 74 LYS HB2 H 1.67 0.02 2 751 74 74 LYS HB3 H 1.60 0.02 2 752 74 74 LYS HD2 H 1.53 0.02 1 753 74 74 LYS HE2 H 2.86 0.02 1 754 74 74 LYS HG2 H 1.16 0.02 2 755 74 74 LYS HG3 H 1.18 0.02 2 756 74 74 LYS C C 178.0 0.3 1 757 74 74 LYS CA C 59.8 0.3 1 758 74 74 LYS CB C 33.5 0.3 1 759 74 74 LYS CD C 29.3 0.3 1 760 74 74 LYS CE C 42.2 0.3 1 761 74 74 LYS CG C 24.6 0.3 1 762 74 74 LYS N N 124.3 0.3 1 763 75 75 GLY H H 8.84 0.02 1 764 75 75 GLY HA2 H 4.42 0.02 2 765 75 75 GLY HA3 H 3.42 0.02 2 766 75 75 GLY C C 174.8 0.3 1 767 75 75 GLY CA C 44.7 0.3 1 768 75 75 GLY N N 117.7 0.3 1 769 76 76 ASP H H 8.17 0.02 1 770 76 76 ASP HA H 4.41 0.02 1 771 76 76 ASP HB2 H 2.36 0.02 2 772 76 76 ASP HB3 H 2.07 0.02 2 773 76 76 ASP C C 174.9 0.3 1 774 76 76 ASP CA C 56.0 0.3 1 775 76 76 ASP CB C 41.1 0.3 1 776 76 76 ASP N N 123.4 0.3 1 777 77 77 LYS H H 8.26 0.02 1 778 77 77 LYS HA H 4.92 0.02 1 779 77 77 LYS HB3 H 1.56 0.02 1 780 77 77 LYS HD2 H 1.54 0.02 2 781 77 77 LYS HD3 H 1.44 0.02 2 782 77 77 LYS HE2 H 2.76 0.02 1 783 77 77 LYS HG2 H 1.35 0.02 2 784 77 77 LYS HG3 H 1.17 0.02 2 785 77 77 LYS C C 176.4 0.3 1 786 77 77 LYS CA C 55.3 0.3 1 787 77 77 LYS CB C 33.2 0.3 1 788 77 77 LYS CD C 29.2 0.3 1 789 77 77 LYS CE C 42.1 0.3 1 790 77 77 LYS CG C 25.5 0.3 1 791 77 77 LYS N N 123.1 0.3 1 792 78 78 VAL H H 8.67 0.02 1 793 78 78 VAL HA H 4.72 0.02 1 794 78 78 VAL HB H 1.31 0.02 1 795 78 78 VAL HG1 H -0.57 0.02 1 796 78 78 VAL HG2 H 0.06 0.02 1 797 78 78 VAL C C 173.0 0.3 1 798 78 78 VAL CA C 58.1 0.3 1 799 78 78 VAL CB C 34.5 0.3 1 800 78 78 VAL CG1 C 20.1 0.3 1 801 78 78 VAL CG2 C 19.2 0.3 1 802 78 78 VAL N N 116.5 0.3 1 803 79 79 LEU H H 8.83 0.02 1 804 79 79 LEU HA H 4.79 0.02 1 805 79 79 LEU HB2 H 1.21 0.02 2 806 79 79 LEU HB3 H 1.59 0.02 2 807 79 79 LEU HD1 H 0.70 0.02 1 808 79 79 LEU HD2 H 0.71 0.02 1 809 79 79 LEU HG H 1.23 0.02 1 810 79 79 LEU C C 177.1 0.3 1 811 79 79 LEU CA C 53.4 0.3 1 812 79 79 LEU CB C 45.4 0.3 1 813 79 79 LEU CD1 C 24.2 0.3 1 814 79 79 LEU CD2 C 25.9 0.3 1 815 79 79 LEU CG C 27.4 0.3 1 816 79 79 LEU N N 124.7 0.3 1 817 80 80 ILE H H 8.50 0.02 1 818 80 80 ILE HA H 3.71 0.02 1 819 80 80 ILE HB H 2.07 0.02 1 820 80 80 ILE HD1 H 0.27 0.02 1 821 80 80 ILE HG13 H 0.51 0.02 1 822 80 80 ILE HG2 H 0.71 0.02 1 823 80 80 ILE C C 177.2 0.3 1 824 80 80 ILE CA C 64.1 0.3 1 825 80 80 ILE CB C 36.8 0.3 1 826 80 80 ILE CD1 C 14.7 0.3 1 827 80 80 ILE CG1 C 29.1 0.3 1 828 80 80 ILE CG2 C 19.4 0.3 1 829 80 80 ILE N N 127.5 0.3 1 830 81 81 ILE H H 9.26 0.02 1 831 81 81 ILE HA H 4.38 0.02 1 832 81 81 ILE HB H 1.71 0.02 1 833 81 81 ILE HD1 H 0.64 0.02 1 834 81 81 ILE HG12 H 1.33 0.02 2 835 81 81 ILE HG13 H 0.99 0.02 2 836 81 81 ILE HG2 H 0.81 0.02 1 837 81 81 ILE C C 176.5 0.3 1 838 81 81 ILE CA C 62.3 0.3 1 839 81 81 ILE CB C 40.3 0.3 1 840 81 81 ILE CD1 C 12.5 0.3 1 841 81 81 ILE CG1 C 26.8 0.3 1 842 81 81 ILE CG2 C 17.7 0.3 1 843 81 81 ILE N N 127.2 0.3 1 844 82 82 CYS H H 7.72 0.02 1 845 82 82 CYS HA H 4.63 0.02 1 846 82 82 CYS HB2 H 3.01 0.02 2 847 82 82 CYS HB3 H 2.87 0.02 2 848 82 82 CYS C C 171.9 0.3 1 849 82 82 CYS CA C 57.9 0.3 1 850 82 82 CYS CB C 29.9 0.3 1 851 82 82 CYS N N 115.3 0.3 1 852 83 83 ARG H H 9.16 0.02 1 853 83 83 ARG HA H 3.96 0.02 1 854 83 83 ARG HB3 H 1.39 0.02 1 855 83 83 ARG HD2 H 2.93 0.02 2 856 83 83 ARG HD3 H 2.87 0.02 2 857 83 83 ARG HG2 H 1.12 0.02 2 858 83 83 ARG HG3 H 0.77 0.02 2 859 83 83 ARG C C 176.0 0.3 1 860 83 83 ARG CA C 56.7 0.3 1 861 83 83 ARG CB C 31.9 0.3 1 862 83 83 ARG CD C 44.3 0.3 1 863 83 83 ARG CG C 27.4 0.3 1 864 83 83 ARG N N 127.8 0.3 1 865 84 84 LEU H H 8.72 0.02 1 866 84 84 LEU HA H 4.25 0.02 1 867 84 84 LEU HB2 H 1.25 0.02 1 868 84 84 LEU HD1 H 0.69 0.02 1 869 84 84 LEU HD2 H 0.59 0.02 1 870 84 84 LEU HG H 1.37 0.02 1 871 84 84 LEU C C 177.4 0.3 1 872 84 84 LEU CA C 55.9 0.3 1 873 84 84 LEU CB C 43.2 0.3 1 874 84 84 LEU CD1 C 22.4 0.3 1 875 84 84 LEU CD2 C 25.7 0.3 1 876 84 84 LEU CG C 26.9 0.3 1 877 84 84 LEU N N 128.5 0.3 1 878 85 85 SER H H 8.07 0.02 1 879 85 85 SER HA H 4.37 0.02 1 880 85 85 SER HB2 H 4.07 0.02 1 881 85 85 SER CA C 56.9 0.3 1 882 85 85 SER CB C 64.5 0.3 1 883 85 85 SER N N 115.0 0.3 1 884 86 86 ALA HA H 3.99 0.02 1 885 86 86 ALA HB H 1.43 0.02 1 886 86 86 ALA CA C 55.6 0.3 1 887 86 86 ALA CB C 18.9 0.3 1 888 87 87 THR HA H 4.49 0.02 1 889 87 87 THR HB H 4.44 0.02 1 890 87 87 THR HG2 H 1.15 0.02 1 891 87 87 THR C C 173.7 0.3 1 892 87 87 THR CA C 61.3 0.3 1 893 87 87 THR CB C 70.8 0.3 1 894 87 87 THR CG2 C 22.7 0.3 1 895 88 88 ARG H H 7.15 0.02 1 896 88 88 ARG HA H 5.08 0.02 1 897 88 88 ARG HB2 H 1.46 0.02 2 898 88 88 ARG HB3 H 1.67 0.02 2 899 88 88 ARG HD2 H 3.08 0.02 2 900 88 88 ARG HD3 H 2.93 0.02 2 901 88 88 ARG HG2 H 1.28 0.02 2 902 88 88 ARG HG3 H 1.41 0.02 2 903 88 88 ARG C C 175.2 0.3 1 904 88 88 ARG CA C 55.8 0.3 1 905 88 88 ARG CB C 33.9 0.3 1 906 88 88 ARG CD C 44.1 0.3 1 907 88 88 ARG CG C 27.3 0.3 1 908 88 88 ARG N N 122.0 0.3 1 909 89 89 TYR H H 8.81 0.02 1 910 89 89 TYR HA H 4.74 0.02 1 911 89 89 TYR HB3 H 2.77 0.02 1 912 89 89 TYR HD1 H 6.88 0.02 1 913 89 89 TYR HE1 H 6.68 0.02 1 914 89 89 TYR C C 174.0 0.3 1 915 89 89 TYR CA C 57.8 0.3 1 916 89 89 TYR CB C 41.6 0.3 1 917 89 89 TYR CD1 C 133.3 0.3 1 918 89 89 TYR CD2 C 133.3 0.3 1 919 89 89 TYR CE1 C 117.5 0.3 1 920 89 89 TYR CE2 C 117.5 0.3 1 921 89 89 TYR N N 123.1 0.3 1 922 90 90 LEU H H 8.85 0.02 1 923 90 90 LEU HA H 4.98 0.02 1 924 90 90 LEU HB2 H 1.11 0.02 2 925 90 90 LEU HB3 H 1.92 0.02 2 926 90 90 LEU HD1 H 0.80 0.02 1 927 90 90 LEU HD2 H 0.83 0.02 1 928 90 90 LEU HG H 1.24 0.02 1 929 90 90 LEU C C 176.5 0.3 1 930 90 90 LEU CA C 53.6 0.3 1 931 90 90 LEU CB C 45.4 0.3 1 932 90 90 LEU CD1 C 26.4 0.3 1 933 90 90 LEU CD2 C 24.2 0.3 1 934 90 90 LEU CG C 27.3 0.3 1 935 90 90 LEU N N 125.1 0.3 1 936 91 91 ALA H H 8.90 0.02 1 937 91 91 ALA HA H 5.47 0.02 1 938 91 91 ALA HB H 1.09 0.02 1 939 91 91 ALA C C 175.2 0.3 1 940 91 91 ALA CA C 50.7 0.3 1 941 91 91 ALA CB C 25.1 0.3 1 942 91 91 ALA N N 130.0 0.3 1 943 92 92 GLU H H 9.00 0.02 1 944 92 92 GLU HA H 4.93 0.02 1 945 92 92 GLU HB2 H 1.99 0.02 2 946 92 92 GLU HB3 H 1.91 0.02 2 947 92 92 GLU HG2 H 2.17 0.02 2 948 92 92 GLU HG3 H 2.11 0.02 2 949 92 92 GLU C C 175.3 0.3 1 950 92 92 GLU CA C 54.5 0.3 1 951 92 92 GLU CB C 34.0 0.3 1 952 92 92 GLU CG C 35.6 0.3 1 953 92 92 GLU N N 119.1 0.3 1 954 93 93 ASN H H 9.07 0.02 1 955 93 93 ASN HA H 4.47 0.02 1 956 93 93 ASN HB2 H 2.90 0.02 2 957 93 93 ASN HB3 H 2.68 0.02 2 958 93 93 ASN HD21 H 7.55 0.02 1 959 93 93 ASN HD22 H 6.80 0.02 1 960 93 93 ASN C C 174.9 0.3 1 961 93 93 ASN CA C 54.5 0.3 1 962 93 93 ASN CB C 39.3 0.3 1 963 93 93 ASN N N 124.0 0.3 1 964 93 93 ASN ND2 N 111.9 0.3 1 965 94 94 ASN H H 8.63 0.02 1 966 94 94 ASN HA H 4.64 0.02 1 967 94 94 ASN HB2 H 2.44 0.02 2 968 94 94 ASN HB3 H 2.62 0.02 2 969 94 94 ASN HD21 H 7.24 0.02 1 970 94 94 ASN HD22 H 6.75 0.02 1 971 94 94 ASN CA C 51.6 0.3 1 972 94 94 ASN CB C 39.9 0.3 1 973 94 94 ASN CG C 176.8 0.3 1 974 94 94 ASN N N 123.6 0.3 1 975 94 94 ASN ND2 N 112.4 0.3 1 976 95 95 PRO HA H 4.38 0.02 1 977 95 95 PRO HB2 H 1.82 0.02 2 978 95 95 PRO HB3 H 2.16 0.02 2 979 95 95 PRO HD2 H 3.44 0.02 2 980 95 95 PRO HD3 H 3.67 0.02 2 981 95 95 PRO HG2 H 1.87 0.02 1 982 95 95 PRO C C 176.7 0.3 1 983 95 95 PRO CA C 63.6 0.3 1 984 95 95 PRO CB C 32.3 0.3 1 985 95 95 PRO CD C 50.8 0.3 1 986 95 95 PRO CG C 27.3 0.3 1 987 96 96 TRP H H 7.73 0.02 1 988 96 96 TRP HA H 4.85 0.02 1 989 96 96 TRP HB2 H 3.20 0.02 2 990 96 96 TRP HB3 H 3.08 0.02 2 991 96 96 TRP HD1 H 7.20 0.02 1 992 96 96 TRP HE1 H 10.02 0.02 1 993 96 96 TRP HE3 H 7.61 0.02 1 994 96 96 TRP HH2 H 7.14 0.02 1 995 96 96 TRP HZ2 H 7.41 0.02 1 996 96 96 TRP HZ3 H 7.05 0.02 1 997 96 96 TRP CA C 55.2 0.3 1 998 96 96 TRP CB C 28.8 0.3 1 999 96 96 TRP CD1 C 127.3 0.3 1 1000 96 96 TRP CE3 C 121.1 0.3 1 1001 96 96 TRP CH2 C 124.8 0.3 1 1002 96 96 TRP CZ2 C 115.8 0.3 1 1003 96 96 TRP CZ3 C 122.1 0.3 1 1004 96 96 TRP N N 122.4 0.3 1 1005 96 96 TRP NE1 N 130.3 0.3 1 1006 97 97 PRO HA H 4.32 0.02 1 1007 97 97 PRO HB2 H 2.15 0.02 2 1008 97 97 PRO HB3 H 1.76 0.02 2 1009 97 97 PRO HD2 H 3.52 0.02 1 1010 97 97 PRO HG2 H 1.89 0.02 1 1011 97 97 PRO C C 177.2 0.3 1 1012 97 97 PRO CA C 63.6 0.3 1 1013 97 97 PRO CB C 32.2 0.3 1 1014 97 97 PRO CD C 50.7 0.3 1 1015 97 97 PRO CG C 27.5 0.3 1 1016 98 98 GLN H H 8.33 0.02 1 1017 98 98 GLN HA H 4.31 0.02 1 1018 98 98 GLN HB2 H 1.87 0.02 2 1019 98 98 GLN HB3 H 1.97 0.02 2 1020 98 98 GLN HG2 H 2.29 0.02 2 1021 98 98 GLN HG3 H 2.34 0.02 2 1022 98 98 GLN C C 176.1 0.3 1 1023 98 98 GLN CA C 55.6 0.3 1 1024 98 98 GLN CB C 29.5 0.3 1 1025 98 98 GLN CG C 32.0 0.3 1 1026 98 98 GLN N N 121.4 0.3 1 1027 99 99 ILE H H 8.08 0.02 1 1028 99 99 ILE HA H 4.07 0.02 1 1029 99 99 ILE HB H 1.73 0.02 1 1030 99 99 ILE HD1 H 0.65 0.02 1 1031 99 99 ILE HG12 H 1.08 0.02 2 1032 99 99 ILE HG13 H 1.37 0.02 2 1033 99 99 ILE HG2 H 0.75 0.02 1 1034 99 99 ILE C C 175.5 0.3 1 1035 99 99 ILE CA C 61.3 0.3 1 1036 99 99 ILE CB C 38.6 0.3 1 1037 99 99 ILE CD1 C 12.8 0.3 1 1038 99 99 ILE CG1 C 27.0 0.3 1 1039 99 99 ILE CG2 C 17.7 0.3 1 1040 99 99 ILE N N 124.4 0.3 1 1041 100 100 LEU H H 7.79 0.02 1 1042 100 100 LEU HA H 4.10 0.02 1 1043 100 100 LEU HB2 H 1.47 0.02 1 1044 100 100 LEU HD1 H 0.79 0.02 1 1045 100 100 LEU HD2 H 0.75 0.02 1 1046 100 100 LEU HG H 1.47 0.02 1 1047 100 100 LEU CA C 56.8 0.3 1 1048 100 100 LEU CB C 43.7 0.3 1 1049 100 100 LEU CD1 C 25.4 0.3 1 1050 100 100 LEU CD2 C 23.8 0.3 1 1051 100 100 LEU CG C 27.5 0.3 1 1052 100 100 LEU N N 133.6 0.3 1 stop_ save_