data_4954 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N chemical shifts assignments for the N-terminal domain of riboflavin synthase of E. Coli with riboflavin as a bound ligand ; _BMRB_accession_number 4954 _BMRB_flat_file_name bmr4954.str _Entry_type original _Submission_date 2001-02-07 _Accession_date 2001-02-07 _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 Truffault Vincent . . 2 Coles Murray . . 3 Diercks Tammo . . 4 Abelmann Kerstin . . 5 Eberhardt Sabine . . 6 Luettgen Holger . . 7 Bacher Adelbert . . 8 Kessler Horst . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 535 "13C chemical shifts" 397 "15N chemical shifts" 105 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-02-01 original author . stop_ _Original_release_date 2002-02-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The Solution Strucutre of the N-terminal Domain of Riboflavin Synthase' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 21293198 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Truffault Vincent . . 2 Coles Murray . . 3 Diercks Tammo . . 4 Abelmann Kerstin . . 5 Eberhardt Sabine . . 6 Luettgen Holger . . 7 Bacher Adelbert . . 8 Kessler Horst . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 309 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 949 _Page_last 960 _Year 2001 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_ref-1 _Saveframe_category citation _Citation_full ; Leutner M, Gschwind RM, Liermann J, Schwarz C, Gemmecker G, Kessler H. Automated backbone assignment of labeled proteins using the threshold accepting algorithm. J Biomol NMR. 1998 Jan;11(1):31-43. ; _Citation_title 'Automated backbone assignment of labeled proteins using the threshold accepting algorithm.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 9615996 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Leutner M . . 2 Gschwind 'R M' M. . 3 Liermann J . . 4 Schwarz C . . 5 Gemmecker G . . 6 Kessler H . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of biomolecular NMR' _Journal_volume 11 _Journal_issue 1 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 31 _Page_last 43 _Year 1998 _Details ; The sequential assignment of backbone resonances is the first step in the structure determination of proteins by heteronuclear NMR. For larger proteins, an assignment strategy based on proton side-chain information is no longer suitable for the use in an automated procedure. Our program PASTA (Protein ASsignment by Threshold Accepting) is therefore designed to partially or fully automate the sequential assignment of proteins, based on the analysis of NMR backbone resonances plus C beta information. In order to overcome the problems caused by peak overlap and missing signals in an automated assignment process, PASTA uses threshold accepting, a combinatorial optimization strategy, which is superior to simulated annealing due to generally faster convergence and better solutions. The reliability of this algorithm is shown by reproducing the complete sequential backbone assignment of several proteins from published NMR data. The robustness of the algorithm against misassigned signals, noise, spectral overlap and missing peaks is shown by repeating the assignment with reduced sequential information and increased chemical shift tolerances. The performance of the program on real data is finally demonstrated with automatically picked peak lists of human nonpancreatic synovial phospholipase A2, a protein with 124 residues. ; save_ ################################## # Molecular system description # ################################## save_system_RiSy-N _Saveframe_category molecular_system _Mol_system_name 'Riboflavin Synthase N-domain' _Abbreviation_common RiSy-N _Enzyme_commission_number 2.5.1.9 loop_ _Mol_system_component_name _Mol_label 'Riboflavin Synthase subunit 1' $RiSy_monomer 'Riboflavin Synthase subunit 2' $RiSy_monomer 'Riboflavin 1' $entity_RBF 'Riboflavin 2' $entity_RBF stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'Riboflavin Synthase subunit 1' 1 'Riboflavin Synthase subunit 2' 2 'Riboflavin 1' 2 'Riboflavin 2' stop_ loop_ _Biological_function 'synthesis of riboflavin in bacteria' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_RiSy_monomer _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Riboflavin Synthase' _Abbreviation_common RISA _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 97 _Mol_residue_sequence ; MFTGIVQGTAKLVSIDEKPN FRTHVVELPDHMLDGLETGA SVAHNGCCLTVTEINGNHVS FDLMKETLRITNLGDLKVGD WVNVERAAKFSDEIGGH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 PHE 3 THR 4 GLY 5 ILE 6 VAL 7 GLN 8 GLY 9 THR 10 ALA 11 LYS 12 LEU 13 VAL 14 SER 15 ILE 16 ASP 17 GLU 18 LYS 19 PRO 20 ASN 21 PHE 22 ARG 23 THR 24 HIS 25 VAL 26 VAL 27 GLU 28 LEU 29 PRO 30 ASP 31 HIS 32 MET 33 LEU 34 ASP 35 GLY 36 LEU 37 GLU 38 THR 39 GLY 40 ALA 41 SER 42 VAL 43 ALA 44 HIS 45 ASN 46 GLY 47 CYS 48 CYS 49 LEU 50 THR 51 VAL 52 THR 53 GLU 54 ILE 55 ASN 56 GLY 57 ASN 58 HIS 59 VAL 60 SER 61 PHE 62 ASP 63 LEU 64 MET 65 LYS 66 GLU 67 THR 68 LEU 69 ARG 70 ILE 71 THR 72 ASN 73 LEU 74 GLY 75 ASP 76 LEU 77 LYS 78 VAL 79 GLY 80 ASP 81 TRP 82 VAL 83 ASN 84 VAL 85 GLU 86 ARG 87 ALA 88 ALA 89 LYS 90 PHE 91 SER 92 ASP 93 GLU 94 ILE 95 GLY 96 GLY 97 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 1HZE "Solution Structure Of The N-Terminal Domain Of Riboflavin Synthase From E. Coli" 100.00 97 100.00 100.00 1.11e-63 PDB 1I18 "Solution Structure Of The N-Terminal Domain Of Riboflavin Synthase From E. Coli" 100.00 97 100.00 100.00 1.11e-63 PDB 1I8D "Crystal Structure Of Riboflavin Synthase" 100.00 213 100.00 100.00 2.35e-63 PDB 1PKV "The N-Terminal Domain Of Riboflavin Synthase In Complex With Riboflavin" 100.00 97 100.00 100.00 1.11e-63 DBJ BAA15429 "riboflavin synthase, alpha subunit [Escherichia coli str. K-12 substr. W3110]" 100.00 213 100.00 100.00 2.35e-63 DBJ BAB35794 "riboflavin synthase alpha chain [Escherichia coli O157:H7 str. Sakai]" 100.00 213 100.00 100.00 1.89e-63 DBJ BAG77310 "riboflavin synthase alpha subunit [Escherichia coli SE11]" 100.00 213 100.00 100.00 2.35e-63 DBJ BAI25639 "riboflavin synthase, alpha subunit [Escherichia coli O26:H11 str. 11368]" 100.00 213 100.00 100.00 2.35e-63 DBJ BAI30613 "riboflavin synthase, alpha subunit [Escherichia coli O103:H2 str. 12009]" 100.00 213 100.00 100.00 2.35e-63 EMBL CAA48861 "riboflavin synthase [Escherichia coli]" 100.00 213 100.00 100.00 2.35e-63 EMBL CAP76161 "riboflavin synthase alpha chain [Escherichia coli LF82]" 100.00 213 100.00 100.00 2.35e-63 EMBL CAQ32140 "riboflavin synthase [Escherichia coli BL21(DE3)]" 100.00 213 100.00 100.00 2.35e-63 EMBL CAQ98571 "riboflavin synthase, alpha subunit [Escherichia coli IAI1]" 100.00 213 100.00 100.00 2.35e-63 EMBL CAR03023 "riboflavin synthase, alpha subunit [Escherichia coli S88]" 100.00 213 100.00 100.00 2.35e-63 GB AAB47940 "riboflavin synthase, alpha chain [Escherichia coli str. K-12 substr. MG1655]" 100.00 213 100.00 100.00 2.35e-63 GB AAC74734 "riboflavin synthase, alpha subunit [Escherichia coli str. K-12 substr. MG1655]" 100.00 213 100.00 100.00 2.35e-63 GB AAG56651 "riboflavin synthase, alpha chain [Escherichia coli O157:H7 str. EDL933]" 100.00 213 100.00 100.00 1.89e-63 GB AAN43269 "riboflavin synthase, alpha chain [Shigella flexneri 2a str. 301]" 100.00 213 100.00 100.00 2.35e-63 GB AAN80516 "Riboflavin synthase alpha chain [Escherichia coli CFT073]" 100.00 213 100.00 100.00 2.06e-63 REF NP_288098 "riboflavin synthase subunit alpha [Escherichia coli O157:H7 str. EDL933]" 100.00 213 100.00 100.00 1.89e-63 REF NP_310398 "riboflavin synthase subunit alpha [Escherichia coli O157:H7 str. Sakai]" 100.00 213 100.00 100.00 1.89e-63 REF NP_416179 "riboflavin synthase, alpha subunit [Escherichia coli str. K-12 substr. MG1655]" 100.00 213 100.00 100.00 2.35e-63 REF NP_707562 "riboflavin synthase subunit alpha [Shigella flexneri 2a str. 301]" 100.00 213 100.00 100.00 2.35e-63 REF NP_753951 "riboflavin synthase subunit alpha [Escherichia coli CFT073]" 100.00 213 100.00 100.00 2.06e-63 SP P0AFU8 "RecName: Full=Riboflavin synthase; Short=RS [Escherichia coli K-12]" 100.00 213 100.00 100.00 2.35e-63 SP P0AFU9 "RecName: Full=Riboflavin synthase; Short=RS [Shigella flexneri]" 100.00 213 100.00 100.00 2.35e-63 stop_ save_ ############# # Ligands # ############# save_RBF _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common RIBOFLAVIN _BMRB_code RBF _PDB_code RBF _Molecular_mass 376.364 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1' C1' C . 0 . ? C10 C10 C . 0 . ? C2 C2 C . 0 . ? C2' C2' C . 0 . ? C3' C3' C . 0 . ? C4 C4 C . 0 . ? C4' C4' C . 0 . ? C4A C4A C . 0 . ? C5' C5' C . 0 . ? C5A C5A C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C7M C7M C . 0 . ? C8 C8 C . 0 . ? C8M C8M C . 0 . ? C9 C9 C . 0 . ? C9A C9A C . 0 . ? HC11 HC11 H . 0 . ? HC12 HC12 H . 0 . ? HC2' HC2' H . 0 . ? HC3' HC3' H . 0 . ? HC4' HC4' H . 0 . ? HC51 HC51 H . 0 . ? HC52 HC52 H . 0 . ? HC6 HC6 H . 0 . ? HC71 HC71 H . 0 . ? HC72 HC72 H . 0 . ? HC73 HC73 H . 0 . ? HC81 HC81 H . 0 . ? HC82 HC82 H . 0 . ? HC83 HC83 H . 0 . ? HC9 HC9 H . 0 . ? HN3 HN3 H . 0 . ? HO2' HO2' H . 0 . ? HO3' HO3' H . 0 . ? HO4' HO4' H . 0 . ? HO5' HO5' H . 0 . ? N1 N1 N . 0 . ? N10 N10 N . 0 . ? N3 N3 N . 0 . ? N5 N5 N . 0 . ? O2 O2 O . 0 . ? O2' O2' O . 0 . ? O3' O3' O . 0 . ? O4 O4 O . 0 . ? O4' O4' O . 0 . ? O5' O5' O . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N1 C2 ? ? DOUB N1 C10 ? ? DOUB C2 O2 ? ? SING C2 N3 ? ? SING N3 C4 ? ? SING N3 HN3 ? ? DOUB C4 O4 ? ? SING C4 C4A ? ? DOUB C4A N5 ? ? SING C4A C10 ? ? SING N5 C5A ? ? DOUB C5A C6 ? ? SING C5A C9A ? ? SING C6 C7 ? ? SING C6 HC6 ? ? SING C7 C7M ? ? DOUB C7 C8 ? ? SING C7M HC71 ? ? SING C7M HC72 ? ? SING C7M HC73 ? ? SING C8 C8M ? ? SING C8 C9 ? ? SING C8M HC81 ? ? SING C8M HC82 ? ? SING C8M HC83 ? ? DOUB C9 C9A ? ? SING C9 HC9 ? ? SING C9A N10 ? ? SING N10 C10 ? ? SING N10 C1' ? ? SING C1' C2' ? ? SING C1' HC11 ? ? SING C1' HC12 ? ? SING C2' O2' ? ? SING C2' C3' ? ? SING C2' HC2' ? ? SING O2' HO2' ? ? SING C3' O3' ? ? SING C3' C4' ? ? SING C3' HC3' ? ? SING O3' HO3' ? ? SING C4' O4' ? ? SING C4' C5' ? ? SING C4' HC4' ? ? SING O4' HO4' ? ? SING C5' O5' ? ? SING C5' HC51 ? ? SING C5' HC52 ? ? SING O5' HO5' ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $RiSy_monomer 'E. coli' 562 Eubacteria . Escherichia coli stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $RiSy_monomer 'recombinant technology' 'E. coli' . . . . $entity_RBF vendor . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_protein_labelled _Saveframe_category sample _Sample_type solution _Details 'Riboflavin is in large excess' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RiSy_monomer 1.0 mM '[U-13C; U-15N]' $entity_RBF . mM . stop_ save_ save_riboflavin_labelled _Saveframe_category sample _Sample_type solution _Details 'Riboflavin is in large excess' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RiSy_monomer 1.0 mM [U-15N] $entity_RBF . mM '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_PASTA _Saveframe_category software _Name PASTA _Version . loop_ _Task 'automatic sequential assignment' stop_ _Details . _Citation_label $ref-1 save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_HBHA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CO)NH _Sample_label . save_ save_HNHA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_HNHB_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _Sample_label . save_ save_HCACO_6 _Saveframe_category NMR_applied_experiment _Experiment_name HCACO _Sample_label . save_ save_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_CCH-COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name CCH-COSY _Sample_label . save_ save_1H-15N-NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-15N-NOESY _Sample_label . save_ save_1H-13C-NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-13C-NOESY _Sample_label . save_ save_CNH-NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name CNH-NOESY _Sample_label . save_ save_NNH-NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name NNH-NOESY _Sample_label . save_ save_NCH-NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name NCH-NOESY _Sample_label . save_ save_CCH-NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name CCH-NOESY _Sample_label . save_ save_2D-13C-filtered,12C-edited-NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-13C-filtered,12C-edited-NOESY _Sample_label . save_ save_2D-12C-edited,13C-filtered-NOESY_17 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-12C-edited,13C-filtered-NOESY _Sample_label . save_ ####################### # Sample conditions # ####################### save_general _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.3 0.2 n/a temperature 300 0.1 K 'ionic strength' 0.125 . M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 H 1 'methyl protons' ppm 0.0 . direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $protein_labelled $riboflavin_labelled stop_ _Sample_conditions_label $general _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Riboflavin Synthase subunit 1' _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 MET HA H 3.71 0.02 1 2 . 1 MET HB2 H 1.88 0.02 1 3 . 1 MET HB3 H 1.88 0.02 1 4 . 1 MET HG2 H 2.54 0.02 2 5 . 1 MET HG3 H 2.26 0.02 2 6 . 1 MET CA C 55.73 0.1 1 7 . 1 MET CB C 35.30 0.1 1 8 . 1 MET CG C 32.12 0.1 1 9 . 1 MET CE C 17.00 0.1 1 10 . 2 PHE H H 8.94 0.02 1 11 . 2 PHE HA H 4.78 0.02 1 12 . 2 PHE HB2 H 3.51 0.02 1 13 . 2 PHE HB3 H 2.33 0.02 1 14 . 2 PHE HD1 H 6.72 0.02 1 15 . 2 PHE HD2 H 6.72 0.02 1 16 . 2 PHE HE1 H 7.07 0.02 1 17 . 2 PHE HE2 H 7.07 0.02 1 18 . 2 PHE HZ H 6.96 0.02 1 19 . 2 PHE C C 175.18 0.1 1 20 . 2 PHE CA C 57.17 0.1 1 21 . 2 PHE CB C 41.47 0.1 1 22 . 2 PHE CD1 C 127.8 0.1 1 23 . 2 PHE CD2 C 127.8 0.1 1 24 . 2 PHE N N 116.85 0.1 1 25 . 3 THR H H 11.06 0.02 1 26 . 3 THR HA H 4.68 0.02 1 27 . 3 THR HB H 4.35 0.02 1 28 . 3 THR HG2 H 1.41 0.02 1 29 . 3 THR C C 177.48 0.1 1 30 . 3 THR CA C 62.97 0.1 1 31 . 3 THR CB C 71.36 0.1 1 32 . 3 THR CG2 C 22.31 0.1 1 33 . 3 THR N N 115.83 0.1 1 34 . 4 GLY H H 9.61 0.02 1 35 . 4 GLY HA2 H 3.88 0.02 2 36 . 4 GLY HA3 H 3.63 0.02 2 37 . 4 GLY C C 173.20 0.1 1 38 . 4 GLY CA C 44.97 0.1 1 39 . 4 GLY N N 111.53 0.1 1 40 . 5 ILE H H 8.14 0.02 1 41 . 5 ILE HA H 4.45 0.02 1 42 . 5 ILE HB H 2.10 0.02 1 43 . 5 ILE HG12 H 1.63 0.02 2 44 . 5 ILE HG13 H 1.28 0.02 2 45 . 5 ILE HG2 H 0.91 0.02 1 46 . 5 ILE HD1 H 1.18 0.02 1 47 . 5 ILE C C 175.64 0.1 1 48 . 5 ILE CA C 59.14 0.1 1 49 . 5 ILE CB C 34.96 0.1 1 50 . 5 ILE CG1 C 27.26 0.1 1 51 . 5 ILE CG2 C 17.41 0.1 1 52 . 5 ILE CD1 C 12.65 0.1 1 53 . 5 ILE N N 122.59 0.1 1 54 . 6 VAL H H 8.56 0.02 1 55 . 6 VAL HA H 3.26 0.02 1 56 . 6 VAL HB H 1.75 0.02 1 57 . 6 VAL HG1 H 1.12 0.02 1 58 . 6 VAL HG2 H 0.79 0.02 1 59 . 6 VAL C C 177.41 0.1 1 60 . 6 VAL CA C 64.98 0.1 1 61 . 6 VAL CB C 32.46 0.1 1 62 . 6 VAL CG1 C 22.67 0.1 1 63 . 6 VAL CG2 C 22.67 0.1 1 64 . 6 VAL N N 126.05 0.1 1 65 . 7 GLN H H 7.96 0.02 1 66 . 7 GLN HA H 4.40 0.02 1 67 . 7 GLN HB2 H 2.24 0.02 2 68 . 7 GLN HB3 H 2.20 0.02 2 69 . 7 GLN HG2 H 2.76 0.02 1 70 . 7 GLN HG3 H 2.76 0.02 1 71 . 7 GLN HE21 H 8.03 0.02 1 72 . 7 GLN HE22 H 7.03 0.02 1 73 . 7 GLN C C 175.89 0.1 1 74 . 7 GLN CA C 56.30 0.1 1 75 . 7 GLN CB C 30.77 0.1 1 76 . 7 GLN CG C 35.11 0.1 1 77 . 7 GLN N N 124.84 0.1 1 78 . 7 GLN NE2 N 112.76 0.1 1 79 . 8 GLY H H 7.81 0.02 1 80 . 8 GLY HA2 H 4.22 0.02 1 81 . 8 GLY HA3 H 4.22 0.02 1 82 . 8 GLY C C 170.45 0.1 1 83 . 8 GLY CA C 44.67 0.1 1 84 . 8 GLY N N 106.61 0.1 1 85 . 9 THR H H 8.24 0.02 1 86 . 9 THR HA H 5.51 0.02 1 87 . 9 THR HB H 4.23 0.02 1 88 . 9 THR HG2 H 1.28 0.02 1 89 . 9 THR C C 173.35 0.1 1 90 . 9 THR CA C 58.61 0.1 1 91 . 9 THR CB C 71.95 0.1 1 92 . 9 THR CG2 C 22.18 0.1 1 93 . 9 THR N N 108.46 0.1 1 94 . 10 ALA H H 9.18 0.02 1 95 . 10 ALA HA H 5.09 0.02 1 96 . 10 ALA HB H 1.06 0.02 1 97 . 10 ALA C C 175.15 0.1 1 98 . 10 ALA CA C 49.43 0.1 1 99 . 10 ALA CB C 24.64 0.1 1 100 . 10 ALA N N 121.56 0.1 1 101 . 11 LYS H H 7.73 0.02 1 102 . 11 LYS HA H 3.75 0.02 1 103 . 11 LYS HB2 H 0.25 0.02 1 104 . 11 LYS HB3 H 0.94 0.02 1 105 . 11 LYS HG2 H 0.57 0.02 2 106 . 11 LYS HG3 H 0.13 0.02 2 107 . 11 LYS HD2 H 1.27 0.02 1 108 . 11 LYS HD3 H 1.27 0.02 1 109 . 11 LYS HE2 H 2.58 0.02 1 110 . 11 LYS HE3 H 2.58 0.02 1 111 . 11 LYS C C 175.97 0.1 1 112 . 11 LYS CA C 55.15 0.1 1 113 . 11 LYS CB C 33.37 0.1 1 114 . 11 LYS CG C 23.80 0.1 1 115 . 11 LYS CD C 28.84 0.1 1 116 . 11 LYS CE C 41.43 0.1 1 117 . 11 LYS N N 124.83 0.1 1 118 . 12 LEU H H 8.68 0.02 1 119 . 12 LEU HA H 4.35 0.02 1 120 . 12 LEU HB2 H 1.00 0.02 1 121 . 12 LEU HB3 H 1.83 0.02 1 122 . 12 LEU HG H 1.05 0.02 1 123 . 12 LEU HD1 H 0.27 0.02 2 124 . 12 LEU HD2 H 0.55 0.02 2 125 . 12 LEU C C 175.72 0.1 1 126 . 12 LEU CA C 54.69 0.1 1 127 . 12 LEU CB C 41.73 0.1 1 128 . 12 LEU CG C 27.89 0.1 1 129 . 12 LEU CD1 C 26.62 0.1 1 130 . 12 LEU CD2 C 24.36 0.1 1 131 . 12 LEU N N 127.29 0.1 1 132 . 13 VAL H H 8.92 0.02 1 133 . 13 VAL HA H 4.14 0.02 1 134 . 13 VAL HB H 1.85 0.02 1 135 . 13 VAL HG1 H 0.26 0.02 1 136 . 13 VAL HG2 H 0.64 0.02 1 137 . 13 VAL C C 175.97 0.1 1 138 . 13 VAL CA C 62.58 0.1 1 139 . 13 VAL CB C 32.91 0.1 1 140 . 13 VAL CG1 C 18.95 0.1 1 141 . 13 VAL CG2 C 21.26 0.1 1 142 . 13 VAL N N 124.22 0.1 1 143 . 14 SER H H 7.50 0.02 1 144 . 14 SER HA H 4.40 0.02 1 145 . 14 SER HB2 H 3.72 0.02 2 146 . 14 SER HB3 H 3.60 0.02 2 147 . 14 SER C C 174.05 0.1 1 148 . 14 SER CA C 58.39 0.1 1 149 . 14 SER CB C 64.25 0.1 1 150 . 14 SER N N 112.55 0.1 1 151 . 15 ILE H H 8.20 0.02 1 152 . 15 ILE HA H 4.90 0.02 1 153 . 15 ILE HB H 1.46 0.02 1 154 . 15 ILE HG12 H 1.10 0.02 2 155 . 15 ILE HG13 H 0.63 0.02 2 156 . 15 ILE HG2 H 0.84 0.02 1 157 . 15 ILE HD1 H 0.61 0.02 1 158 . 15 ILE C C 175.05 0.1 1 159 . 15 ILE CA C 60.63 0.1 1 160 . 15 ILE CB C 42.36 0.1 1 161 . 15 ILE CG1 C 27.31 0.1 1 162 . 15 ILE CG2 C 17.28 0.1 1 163 . 15 ILE CD1 C 14.45 0.1 1 164 . 15 ILE N N 122.38 0.1 1 165 . 16 ASP H H 8.95 0.02 1 166 . 16 ASP HA H 5.08 0.02 1 167 . 16 ASP HB2 H 2.65 0.02 2 168 . 16 ASP HB3 H 2.56 0.02 2 169 . 16 ASP C C 175.00 0.1 1 170 . 16 ASP CA C 52.78 0.1 1 171 . 16 ASP CB C 43.74 0.1 1 172 . 16 ASP N N 126.88 0.1 1 173 . 17 GLU H H 8.86 0.02 1 174 . 17 GLU HA H 4.49 0.02 1 175 . 17 GLU HB2 H 2.02 0.02 2 176 . 17 GLU HB3 H 1.88 0.02 2 177 . 17 GLU HG2 H 2.19 0.02 1 178 . 17 GLU HG3 H 2.19 0.02 1 179 . 17 GLU C C 174.82 0.1 1 180 . 17 GLU CA C 56.77 0.1 1 181 . 17 GLU CB C 30.25 0.1 1 182 . 17 GLU CG C 35.92 0.1 1 183 . 17 GLU N N 125.65 0.1 1 184 . 18 LYS H H 8.29 0.02 1 185 . 18 LYS HA H 4.64 0.02 1 186 . 18 LYS HB2 H 1.00 0.02 1 187 . 18 LYS HB3 H 1.66 0.02 1 188 . 18 LYS HG2 H 1.25 0.02 1 189 . 18 LYS HG3 H 1.25 0.02 1 190 . 18 LYS HD2 H 1.47 0.02 1 191 . 18 LYS HD3 H 1.47 0.02 1 192 . 18 LYS HE2 H 2.85 0.02 1 193 . 18 LYS HE3 H 2.85 0.02 1 194 . 18 LYS CA C 53.87 0.1 1 195 . 18 LYS CB C 31.26 0.1 1 196 . 18 LYS CG C 25.43 0.1 1 197 . 18 LYS CD C 28.56 0.1 1 198 . 18 LYS CE C 42.24 0.1 1 199 . 18 LYS N N 127.49 0.1 1 200 . 19 PRO HA H 4.13 0.02 1 201 . 19 PRO HB2 H 1.79 0.02 1 202 . 19 PRO HB3 H 2.27 0.02 1 203 . 19 PRO HG2 H 2.12 0.02 2 204 . 19 PRO HG3 H 1.93 0.02 2 205 . 19 PRO HD2 H 3.67 0.02 2 206 . 19 PRO HD3 H 3.60 0.02 2 207 . 19 PRO CA C 65.76 0.1 1 208 . 19 PRO CB C 31.13 0.1 1 209 . 19 PRO CG C 27.82 0.1 1 210 . 19 PRO CD C 49.94 0.1 1 211 . 20 ASN H H 8.28 0.02 1 212 . 20 ASN HA H 4.78 0.02 1 213 . 20 ASN HB2 H 2.94 0.02 2 214 . 20 ASN HB3 H 2.85 0.02 2 215 . 20 ASN HD21 H 7.56 0.02 1 216 . 20 ASN HD22 H 6.99 0.02 1 217 . 20 ASN C C 174.03 0.1 1 218 . 20 ASN CA C 52.86 0.1 1 219 . 20 ASN CB C 39.14 0.1 1 220 . 20 ASN N N 110.60 0.1 1 221 . 20 ASN ND2 N 113.27 0.1 1 222 . 21 PHE H H 7.29 0.02 1 223 . 21 PHE HA H 4.95 0.02 1 224 . 21 PHE HB2 H 2.87 0.02 1 225 . 21 PHE HB3 H 3.30 0.02 1 226 . 21 PHE HD1 H 6.90 0.02 1 227 . 21 PHE HD2 H 6.90 0.02 1 228 . 21 PHE HE1 H 7.26 0.02 1 229 . 21 PHE HE2 H 7.26 0.02 1 230 . 21 PHE C C 172.12 0.1 1 231 . 21 PHE CA C 56.68 0.1 1 232 . 21 PHE CB C 40.37 0.1 1 233 . 21 PHE CD1 C 127.27 0.1 1 234 . 21 PHE CD2 C 127.27 0.1 1 235 . 21 PHE CE1 C 129.51 0.1 1 236 . 21 PHE CE2 C 129.51 0.1 1 237 . 21 PHE N N 115.21 0.1 1 238 . 22 ARG H H 8.77 0.02 1 239 . 22 ARG HA H 5.18 0.02 1 240 . 22 ARG HB2 H 1.78 0.02 1 241 . 22 ARG HB3 H 1.78 0.02 1 242 . 22 ARG HG2 H 1.68 0.02 1 243 . 22 ARG HG3 H 1.68 0.02 1 244 . 22 ARG HD2 H 3.31 0.02 2 245 . 22 ARG HD3 H 3.17 0.02 2 246 . 22 ARG HE H 8.55 0.02 1 247 . 22 ARG C C 174.65 0.1 1 248 . 22 ARG CA C 54.02 0.1 1 249 . 22 ARG CB C 35.74 0.1 1 250 . 22 ARG CG C 27.00 0.1 1 251 . 22 ARG CD C 44.99 0.1 1 252 . 22 ARG N N 118.29 0.1 1 253 . 22 ARG NE N 111.12 0.1 1 254 . 23 THR H H 9.34 0.02 1 255 . 23 THR HA H 5.62 0.02 1 256 . 23 THR HB H 3.92 0.02 1 257 . 23 THR HG2 H 1.29 0.02 1 258 . 23 THR C C 175.02 0.1 1 259 . 23 THR CA C 62.22 0.1 1 260 . 23 THR CB C 70.99 0.1 1 261 . 23 THR CG2 C 21.95 0.1 1 262 . 23 THR N N 122.79 0.1 1 263 . 24 HIS H H 9.75 0.02 1 264 . 24 HIS HA H 5.40 0.02 1 265 . 24 HIS HB2 H 2.91 0.02 1 266 . 24 HIS HB3 H 2.70 0.02 1 267 . 24 HIS HD2 H 6.70 0.02 1 268 . 24 HIS C C 173.78 0.1 1 269 . 24 HIS CA C 53.54 0.1 1 270 . 24 HIS CB C 32.38 0.1 1 271 . 24 HIS CD2 C 119.4 0.1 1 272 . 24 HIS N N 126.68 0.1 1 273 . 25 VAL H H 8.43 0.02 1 274 . 25 VAL HA H 4.87 0.02 1 275 . 25 VAL HB H 1.90 0.02 1 276 . 25 VAL HG1 H 0.61 0.02 1 277 . 25 VAL HG2 H 0.84 0.02 1 278 . 25 VAL C C 176.30 0.1 1 279 . 25 VAL CA C 61.11 0.1 1 280 . 25 VAL CB C 32.18 0.1 1 281 . 25 VAL CG1 C 21.41 0.1 1 282 . 25 VAL CG2 C 20.09 0.1 1 283 . 25 VAL N N 122.68 0.1 1 284 . 26 VAL H H 9.09 0.02 1 285 . 26 VAL HA H 5.42 0.02 1 286 . 26 VAL HB H 1.70 0.02 1 287 . 26 VAL HG1 H 0.66 0.02 1 288 . 26 VAL HG2 H 0.83 0.02 1 289 . 26 VAL C C 173.68 0.1 1 290 . 26 VAL CA C 57.06 0.1 1 291 . 26 VAL CB C 34.40 0.1 1 292 . 26 VAL CG1 C 21.42 0.1 1 293 . 26 VAL CG2 C 19.71 0.1 1 294 . 26 VAL N N 118.49 0.1 1 295 . 27 GLU H H 8.72 0.02 1 296 . 27 GLU HA H 5.08 0.02 1 297 . 27 GLU HB2 H 1.67 0.02 1 298 . 27 GLU HB3 H 2.02 0.02 1 299 . 27 GLU HG2 H 2.03 0.02 2 300 . 27 GLU HG3 H 1.92 0.02 2 301 . 27 GLU C C 176.32 0.1 1 302 . 27 GLU CA C 54.08 0.1 1 303 . 27 GLU CB C 31.02 0.1 1 304 . 27 GLU CG C 36.98 0.1 1 305 . 27 GLU N N 124.02 0.1 1 306 . 28 LEU H H 8.58 0.02 1 307 . 28 LEU HA H 4.61 0.02 1 308 . 28 LEU HB2 H 1.53 0.02 1 309 . 28 LEU HB3 H 1.44 0.02 1 310 . 28 LEU HG H 1.70 0.02 1 311 . 28 LEU HD1 H 0.73 0.02 2 312 . 28 LEU HD2 H 0.81 0.02 2 313 . 28 LEU CA C 52.25 0.1 1 314 . 28 LEU CB C 42.33 0.1 1 315 . 28 LEU CG C 27.13 0.1 1 316 . 28 LEU CD1 C 24.27 0.1 1 317 . 28 LEU CD2 C 26.32 0.1 1 318 . 28 LEU N N 127.50 0.1 1 319 . 29 PRO HA H 4.58 0.02 1 320 . 29 PRO HB2 H 2.59 0.02 1 321 . 29 PRO HB3 H 1.69 0.02 1 322 . 29 PRO HG2 H 2.30 0.02 2 323 . 29 PRO HG3 H 1.58 0.02 2 324 . 29 PRO HD2 H 3.88 0.02 2 325 . 29 PRO HD3 H 3.57 0.02 2 326 . 29 PRO CA C 62.02 0.1 1 327 . 29 PRO CB C 32.71 0.1 1 328 . 29 PRO CG C 27.74 0.1 1 329 . 29 PRO CD C 50.23 0.1 1 330 . 30 ASP H H 8.72 0.02 1 331 . 30 ASP HA H 4.20 0.02 1 332 . 30 ASP HB2 H 2.74 0.02 1 333 . 30 ASP HB3 H 2.74 0.02 1 334 . 30 ASP C C 178.97 0.1 1 335 . 30 ASP CA C 57.65 0.1 1 336 . 30 ASP CB C 40.46 0.1 1 337 . 30 ASP N N 121.15 0.1 1 338 . 31 HIS H H 8.19 0.02 1 339 . 31 HIS HA H 4.56 0.02 1 340 . 31 HIS HB2 H 3.38 0.02 1 341 . 31 HIS HB3 H 3.12 0.02 1 342 . 31 HIS HD2 H 7.19 0.02 1 343 . 31 HIS C C 174.70 0.1 1 344 . 31 HIS CA C 57.89 0.1 1 345 . 31 HIS CB C 29.44 0.1 1 346 . 31 HIS CD2 C 119.1 0.1 1 347 . 31 HIS N N 114.40 0.1 1 348 . 32 MET H H 7.35 0.02 1 349 . 32 MET HA H 4.37 0.02 1 350 . 32 MET HB2 H 2.15 0.02 2 351 . 32 MET HB3 H 1.66 0.02 2 352 . 32 MET HG2 H 2.27 0.02 2 353 . 32 MET HG3 H 2.17 0.02 2 354 . 32 MET HE H 1.93 0.02 1 355 . 32 MET C C 175.56 0.1 1 356 . 32 MET CA C 56.10 0.1 1 357 . 32 MET CB C 34.05 0.1 1 358 . 32 MET CG C 32.88 0.1 1 359 . 32 MET CE C 16.9 0.1 1 360 . 32 MET N N 117.67 0.1 1 361 . 33 LEU H H 7.24 0.02 1 362 . 33 LEU HA H 4.06 0.02 1 363 . 33 LEU HB2 H 1.77 0.02 2 364 . 33 LEU HB3 H 1.59 0.02 2 365 . 33 LEU HG H 1.70 0.02 1 366 . 33 LEU HD1 H 0.78 0.02 2 367 . 33 LEU HD2 H 0.92 0.02 2 368 . 33 LEU C C 178.5 0.1 1 369 . 33 LEU CA C 55.85 0.1 1 370 . 33 LEU CB C 42.36 0.1 1 371 . 33 LEU CG C 26.43 0.1 1 372 . 33 LEU CD1 C 23.57 0.1 1 373 . 33 LEU CD2 C 25.56 0.1 1 374 . 33 LEU N N 117.26 0.1 1 375 . 34 ASP H H 7.50 0.02 1 376 . 34 ASP HA H 4.38 0.02 1 377 . 34 ASP HB2 H 2.69 0.02 1 378 . 34 ASP HB3 H 2.69 0.02 1 379 . 34 ASP C C 177.69 0.1 1 380 . 34 ASP CA C 55.92 0.1 1 381 . 34 ASP CB C 40.36 0.1 1 382 . 34 ASP N N 119.31 0.1 1 383 . 35 GLY H H 9.19 0.02 1 384 . 35 GLY HA2 H 4.22 0.02 2 385 . 35 GLY HA3 H 3.79 0.02 2 386 . 35 GLY C C 173.22 0.1 1 387 . 35 GLY CA C 45.80 0.1 1 388 . 35 GLY N N 116.74 0.1 1 389 . 36 LEU H H 7.69 0.02 1 390 . 36 LEU HA H 4.10 0.02 1 391 . 36 LEU HB2 H 1.34 0.02 1 392 . 36 LEU HB3 H 1.87 0.02 1 393 . 36 LEU HG H 1.53 0.02 1 394 . 36 LEU HD1 H 0.85 0.02 1 395 . 36 LEU HD2 H 0.85 0.02 1 396 . 36 LEU C C 174.71 0.1 1 397 . 36 LEU CA C 55.42 0.1 1 398 . 36 LEU CB C 42.26 0.1 1 399 . 36 LEU CG C 26.71 0.1 1 400 . 36 LEU CD1 C 23.37 0.1 1 401 . 36 LEU CD2 C 26.66 0.1 1 402 . 36 LEU N N 123.29 0.1 1 403 . 37 GLU H H 7.29 0.02 1 404 . 37 GLU HA H 4.71 0.02 1 405 . 37 GLU HB2 H 2.12 0.02 2 406 . 37 GLU HB3 H 1.77 0.02 2 407 . 37 GLU HG2 H 2.17 0.02 1 408 . 37 GLU HG3 H 2.17 0.02 1 409 . 37 GLU C C 175.92 0.1 1 410 . 37 GLU CA C 53.92 0.1 1 411 . 37 GLU CB C 33.87 0.1 1 412 . 37 GLU CG C 35.64 0.1 1 413 . 37 GLU N N 123.61 0.1 1 414 . 38 THR H H 8.66 0.02 1 415 . 38 THR HA H 3.57 0.02 1 416 . 38 THR HB H 4.06 0.02 1 417 . 38 THR HG2 H 1.15 0.02 1 418 . 38 THR C C 175.37 0.1 1 419 . 38 THR CA C 64.43 0.1 1 420 . 38 THR CB C 68.11 0.1 1 421 . 38 THR CG2 C 22.17 0.1 1 422 . 38 THR N N 114.40 0.1 1 423 . 39 GLY H H 8.88 0.02 1 424 . 39 GLY HA2 H 4.53 0.02 2 425 . 39 GLY HA3 H 3.56 0.02 2 426 . 39 GLY C C 174.22 0.1 1 427 . 39 GLY CA C 44.79 0.1 1 428 . 39 GLY N N 112.85 0.1 1 429 . 40 ALA H H 7.77 0.02 1 430 . 40 ALA HA H 4.53 0.02 1 431 . 40 ALA HB H 1.71 0.02 1 432 . 40 ALA C C 176.97 0.1 1 433 . 40 ALA CA C 52.26 0.1 1 434 . 40 ALA CB C 20.42 0.1 1 435 . 40 ALA N N 123.20 0.1 1 436 . 41 SER H H 8.83 0.02 1 437 . 41 SER HA H 5.40 0.02 1 438 . 41 SER HB2 H 4.01 0.02 1 439 . 41 SER HB3 H 3.81 0.02 1 440 . 41 SER C C 174.64 0.1 1 441 . 41 SER CA C 58.33 0.1 1 442 . 41 SER CB C 65.26 0.1 1 443 . 41 SER N N 116.03 0.1 1 444 . 42 VAL H H 9.32 0.02 1 445 . 42 VAL HA H 4.66 0.02 1 446 . 42 VAL HB H 1.98 0.02 1 447 . 42 VAL HG1 H 0.60 0.02 1 448 . 42 VAL HG2 H 1.04 0.02 1 449 . 42 VAL C C 174.38 0.1 1 450 . 42 VAL CA C 60.84 0.1 1 451 . 42 VAL CB C 36.56 0.1 1 452 . 42 VAL CG1 C 20.57 0.1 1 453 . 42 VAL CG2 C 21.91 0.1 1 454 . 42 VAL N N 123.40 0.1 1 455 . 43 ALA H H 8.90 0.02 1 456 . 43 ALA HA H 4.38 0.02 1 457 . 43 ALA HB H -0.09 0.02 1 458 . 43 ALA C C 177.46 0.1 1 459 . 43 ALA CA C 50.48 0.1 1 460 . 43 ALA CB C 17.30 0.1 1 461 . 43 ALA N N 130.57 0.1 1 462 . 44 HIS H H 8.59 0.02 1 463 . 44 HIS HA H 4.85 0.02 1 464 . 44 HIS HB2 H 2.88 0.02 2 465 . 44 HIS HB3 H 2.31 0.02 2 466 . 44 HIS HE2 H 6.46 0.02 1 467 . 44 HIS C C 175.50 0.1 1 468 . 44 HIS CA C 53.06 0.1 1 469 . 44 HIS CB C 33.50 0.1 1 470 . 44 HIS N N 122.59 0.1 1 471 . 44 HIS NE2 N 151.0 0.1 1 472 . 45 ASN H H 10.26 0.02 1 473 . 45 ASN HA H 4.32 0.02 1 474 . 45 ASN HB2 H 3.10 0.02 1 475 . 45 ASN HB3 H 2.65 0.02 1 476 . 45 ASN HD21 H 8.23 0.02 1 477 . 45 ASN HD22 H 5.82 0.02 1 478 . 45 ASN C C 176.18 0.1 1 479 . 45 ASN CA C 52.78 0.1 1 480 . 45 ASN CB C 36.82 0.1 1 481 . 45 ASN N N 123.29 0.1 1 482 . 45 ASN ND2 N 107.03 0.1 1 483 . 46 GLY H H 8.79 0.02 1 484 . 46 GLY HA2 H 3.72 0.02 2 485 . 46 GLY HA3 H 2.99 0.02 2 486 . 46 GLY C C 173.42 0.1 1 487 . 46 GLY CA C 44.51 0.1 1 488 . 46 GLY N N 127.91 0.1 1 489 . 47 CYS H H 7.52 0.02 1 490 . 47 CYS HA H 4.55 0.02 1 491 . 47 CYS HB2 H 2.18 0.02 1 492 . 47 CYS HB3 H 3.11 0.02 1 493 . 47 CYS C C 174.16 0.1 1 494 . 47 CYS CA C 55.75 0.1 1 495 . 47 CYS CB C 27.43 0.1 1 496 . 47 CYS N N 118.08 0.1 1 497 . 48 CYS H H 10.29 0.02 1 498 . 48 CYS HA H 3.29 0.02 1 499 . 48 CYS HB2 H 2.48 0.02 1 500 . 48 CYS HB3 H 1.93 0.02 1 501 . 48 CYS C C 172.46 0.1 1 502 . 48 CYS CA C 61.91 0.1 1 503 . 48 CYS CB C 27.09 0.1 1 504 . 48 CYS N N 131.59 0.1 1 505 . 49 LEU H H 8.11 0.02 1 506 . 49 LEU HA H 3.78 0.02 1 507 . 49 LEU HB2 H 1.03 0.02 1 508 . 49 LEU HB3 H 1.27 0.02 1 509 . 49 LEU HG H 1.28 0.02 1 510 . 49 LEU HD1 H 0.51 0.02 1 511 . 49 LEU HD2 H -0.47 0.02 1 512 . 49 LEU C C 174.55 0.1 1 513 . 49 LEU CA C 53.03 0.1 1 514 . 49 LEU CB C 47.23 0.1 1 515 . 49 LEU CG C 25.19 0.1 1 516 . 49 LEU CD1 C 24.19 0.1 1 517 . 49 LEU CD2 C 23.23 0.1 1 518 . 49 LEU N N 129.13 0.1 1 519 . 50 THR H H 8.36 0.02 1 520 . 50 THR HA H 5.10 0.02 1 521 . 50 THR HB H 4.42 0.02 1 522 . 50 THR HG2 H 1.36 0.02 1 523 . 50 THR C C 175.09 0.1 1 524 . 50 THR CA C 62.45 0.1 1 525 . 50 THR CB C 70.62 0.1 1 526 . 50 THR CG2 C 21.05 0.1 1 527 . 50 THR N N 115.83 0.1 1 528 . 51 VAL H H 9.43 0.02 1 529 . 51 VAL HA H 3.17 0.02 1 530 . 51 VAL HB H 2.13 0.02 1 531 . 51 VAL HG1 H 0.54 0.02 1 532 . 51 VAL HG2 H 1.02 0.02 1 533 . 51 VAL C C 178.06 0.1 1 534 . 51 VAL CA C 62.89 0.1 1 535 . 51 VAL CB C 32.79 0.1 1 536 . 51 VAL CG1 C 22.67 0.1 1 537 . 51 VAL CG2 C 22.96 0.1 1 538 . 51 VAL N N 128.11 0.1 1 539 . 52 THR H H 8.97 0.02 1 540 . 52 THR HA H 4.43 0.02 1 541 . 52 THR HB H 4.11 0.02 1 542 . 52 THR HG2 H 1.10 0.02 1 543 . 52 THR C C 175.01 0.1 1 544 . 52 THR CA C 61.90 0.1 1 545 . 52 THR CB C 68.27 0.1 1 546 . 52 THR CG2 C 23.36 0.1 1 547 . 52 THR N N 121.76 0.1 1 548 . 53 GLU H H 6.96 0.02 1 549 . 53 GLU HA H 4.38 0.02 1 550 . 53 GLU HB2 H 1.85 0.02 1 551 . 53 GLU HB3 H 1.85 0.02 1 552 . 53 GLU HG2 H 2.12 0.02 1 553 . 53 GLU HG3 H 2.12 0.02 1 554 . 53 GLU C C 173.60 0.1 1 555 . 53 GLU CA C 55.61 0.1 1 556 . 53 GLU CB C 32.80 0.1 1 557 . 53 GLU CG C 36.17 0.1 1 558 . 53 GLU N N 120.33 0.1 1 559 . 54 ILE H H 8.66 0.02 1 560 . 54 ILE HA H 4.25 0.02 1 561 . 54 ILE HB H 1.59 0.02 1 562 . 54 ILE HG12 H 1.22 0.02 2 563 . 54 ILE HG13 H 0.67 0.02 2 564 . 54 ILE HG2 H 0.85 0.02 1 565 . 54 ILE HD1 H 0.66 0.02 1 566 . 54 ILE C C 174.32 0.1 1 567 . 54 ILE CA C 61.52 0.1 1 568 . 54 ILE CB C 41.27 0.1 1 569 . 54 ILE CG1 C 28.61 0.1 1 570 . 54 ILE CG2 C 17.29 0.1 1 571 . 54 ILE CD1 C 14.25 0.1 1 572 . 54 ILE N N 123.40 0.1 1 573 . 55 ASN H H 8.73 0.02 1 574 . 55 ASN HA H 4.96 0.02 1 575 . 55 ASN HB2 H 2.76 0.02 1 576 . 55 ASN HB3 H 2.64 0.02 1 577 . 55 ASN HD21 H 7.77 0.02 1 578 . 55 ASN HD22 H 7.07 0.02 1 579 . 55 ASN C C 174.28 0.1 1 580 . 55 ASN CA C 51.75 0.1 1 581 . 55 ASN CB C 39.79 0.1 1 582 . 55 ASN N N 126.47 0.1 1 583 . 55 ASN ND2 N 113.88 0.1 1 584 . 56 GLY H H 9.14 0.02 1 585 . 56 GLY HA2 H 3.96 0.02 2 586 . 56 GLY HA3 H 3.53 0.02 2 587 . 56 GLY C C 173.53 0.1 1 588 . 56 GLY CA C 47.15 0.1 1 589 . 56 GLY N N 116.65 0.1 1 590 . 57 ASN H H 8.34 0.02 1 591 . 57 ASN HA H 4.70 0.02 1 592 . 57 ASN HB2 H 3.32 0.02 1 593 . 57 ASN HB3 H 2.89 0.02 1 594 . 57 ASN HD21 H 7.99 0.02 1 595 . 57 ASN HD22 H 6.86 0.02 1 596 . 57 ASN C C 174.27 0.1 1 597 . 57 ASN CA C 52.32 0.1 1 598 . 57 ASN CB C 37.64 0.1 1 599 . 57 ASN N N 123.30 0.1 1 600 . 57 ASN ND2 N 110.28 0.1 1 601 . 58 HIS H H 8.28 0.02 1 602 . 58 HIS HA H 5.25 0.02 1 603 . 58 HIS HB2 H 3.50 0.02 1 604 . 58 HIS HB3 H 2.65 0.02 1 605 . 58 HIS HD2 H 6.66 0.02 1 606 . 58 HIS C C 175.20 0.1 1 607 . 58 HIS CA C 54.50 0.1 1 608 . 58 HIS CB C 30.31 0.1 1 609 . 58 HIS CD2 C 116.22 0.1 1 610 . 58 HIS N N 119.51 0.1 . 611 . 59 VAL H H 9.53 0.02 1 612 . 59 VAL HA H 4.67 0.02 1 613 . 59 VAL HB H 1.91 0.02 1 614 . 59 VAL HG1 H 0.84 0.02 1 615 . 59 VAL HG2 H 0.84 0.02 1 616 . 59 VAL C C 174.27 0.1 1 617 . 59 VAL CA C 61.48 0.1 1 618 . 59 VAL CB C 34.41 0.1 1 619 . 59 VAL CG1 C 25.46 0.1 1 620 . 59 VAL CG2 C 21.81 0.1 1 621 . 59 VAL N N 128.52 0.1 1 622 . 60 SER H H 8.69 0.02 1 623 . 60 SER HA H 5.53 0.02 1 624 . 60 SER HB2 H 3.70 0.02 2 625 . 60 SER HB3 H 3.60 0.02 2 626 . 60 SER C C 172.46 0.1 1 627 . 60 SER CA C 58.33 0.1 1 628 . 60 SER CB C 64.16 0.1 1 629 . 60 SER N N 124.02 0.1 1 630 . 61 PHE H H 8.60 0.02 1 631 . 61 PHE HA H 4.75 0.02 1 632 . 61 PHE HB2 H 2.68 0.02 2 633 . 61 PHE HB3 H 2.51 0.02 2 634 . 61 PHE HD1 H 7.12 0.02 1 635 . 61 PHE HD2 H 7.12 0.02 1 636 . 61 PHE HE1 H 7.52 0.02 1 637 . 61 PHE HE2 H 7.52 0.02 1 638 . 61 PHE C C 172.50 0.1 1 639 . 61 PHE CA C 56.71 0.1 1 640 . 61 PHE CB C 44.34 0.1 1 641 . 61 PHE N N 118.08 0.1 1 642 . 62 ASP H H 10.03 0.02 1 643 . 62 ASP HA H 5.53 0.02 1 644 . 62 ASP HB2 H 2.06 0.02 1 645 . 62 ASP HB3 H 2.53 0.02 1 646 . 62 ASP C C 175.69 0.1 1 647 . 62 ASP CA C 53.72 0.1 1 648 . 62 ASP CB C 41.89 0.1 1 649 . 62 ASP N N 123.81 0.1 1 650 . 63 LEU H H 9.81 0.02 1 651 . 63 LEU HA H 4.91 0.02 1 652 . 63 LEU HB2 H 1.24 0.02 1 653 . 63 LEU HB3 H 1.57 0.02 1 654 . 63 LEU HG H 1.35 0.02 1 655 . 63 LEU HD1 H 0.31 0.02 1 656 . 63 LEU HD2 H 0.19 0.02 1 657 . 63 LEU C C 174.99 0.1 1 658 . 63 LEU CA C 55.33 0.1 1 659 . 63 LEU CB C 42.02 0.1 1 660 . 63 LEU CG C 29.87 0.1 1 661 . 63 LEU CD1 C 24.55 0.1 1 662 . 63 LEU CD2 C 29.55 0.1 1 663 . 63 LEU N N 125.66 0.1 1 664 . 64 MET H H 8.64 0.02 1 665 . 64 MET HA H 4.76 0.02 1 666 . 64 MET HB2 H 2.79 0.02 2 667 . 64 MET HB3 H 2.63 0.02 2 668 . 64 MET HG2 H 2.62 0.02 2 669 . 64 MET HG3 H 2.53 0.02 2 670 . 64 MET HE H 2.15 0.02 1 671 . 64 MET C C 177.28 0.1 1 672 . 64 MET CA C 54.09 0.1 1 673 . 64 MET CB C 33.02 0.1 1 674 . 64 MET CG C 33.37 0.1 1 675 . 64 MET CE C 16.90 0.1 1 676 . 64 MET N N 119.72 0.1 1 677 . 65 LYS H H 8.45 0.02 1 678 . 65 LYS HA H 3.86 0.02 1 679 . 65 LYS HB2 H 1.97 0.02 2 680 . 65 LYS HB3 H 1.86 0.02 2 681 . 65 LYS HG2 H 1.54 0.02 2 682 . 65 LYS HG3 H 1.44 0.02 2 683 . 65 LYS HD2 H 1.67 0.02 1 684 . 65 LYS HD3 H 1.67 0.02 1 685 . 65 LYS HE2 H 2.98 0.02 1 686 . 65 LYS HE3 H 2.98 0.02 1 687 . 65 LYS C C 179.17 0.1 1 688 . 65 LYS CA C 60.39 0.1 1 689 . 65 LYS CB C 32.29 0.1 1 690 . 65 LYS CG C 24.67 0.1 1 691 . 65 LYS CD C 29.04 0.1 1 692 . 65 LYS CE C 41.70 0.1 1 693 . 65 LYS N N 119.92 0.1 1 694 . 66 GLU H H 9.08 0.02 1 695 . 66 GLU HA H 4.23 0.02 1 696 . 66 GLU HB2 H 2.06 0.02 2 697 . 66 GLU HB3 H 1.96 0.02 2 698 . 66 GLU HG2 H 2.32 0.02 1 699 . 66 GLU HG3 H 2.32 0.02 1 700 . 66 GLU C C 178.50 0.1 1 701 . 66 GLU CA C 59.67 0.1 1 702 . 66 GLU CB C 28.88 0.1 1 703 . 66 GLU CG C 36.05 0.1 1 704 . 66 GLU N N 118.79 0.1 1 705 . 67 THR H H 7.31 0.02 1 706 . 67 THR HA H 3.71 0.02 1 707 . 67 THR HB H 4.59 0.02 1 708 . 67 THR HG2 H 1.14 0.02 1 709 . 67 THR C C 176.80 0.1 1 710 . 67 THR CA C 66.04 0.1 1 711 . 67 THR CB C 68.57 0.1 1 712 . 67 THR CG2 C 24.88 0.1 1 713 . 67 THR N N 116.74 0.1 1 714 . 68 LEU H H 7.88 0.02 1 715 . 68 LEU HA H 3.76 0.02 1 716 . 68 LEU HB2 H 1.47 0.02 1 717 . 68 LEU HB3 H 1.88 0.02 1 718 . 68 LEU HG H 1.51 0.02 1 719 . 68 LEU HD1 H 0.58 0.02 2 720 . 68 LEU HD2 H 0.74 0.02 2 721 . 68 LEU C C 176.45 0.1 1 722 . 68 LEU CA C 56.94 0.1 1 723 . 68 LEU CB C 40.94 0.1 1 724 . 68 LEU CG C 26.42 0.1 1 725 . 68 LEU CD1 C 22.68 0.1 1 726 . 68 LEU CD2 C 25.42 0.1 1 727 . 68 LEU N N 122.18 0.1 1 728 . 69 ARG H H 7.73 0.02 1 729 . 69 ARG HA H 4.16 0.02 1 730 . 69 ARG HB2 H 2.01 0.02 2 731 . 69 ARG HB3 H 1.87 0.02 2 732 . 69 ARG HG2 H 1.67 0.02 2 733 . 69 ARG HG3 H 1.56 0.02 2 734 . 69 ARG HD2 H 3.30 0.02 2 735 . 69 ARG HD3 H 3.10 0.02 2 736 . 69 ARG C C 178.14 0.1 1 737 . 69 ARG CA C 57.85 0.1 1 738 . 69 ARG CB C 31.17 0.1 1 739 . 69 ARG CG C 27.28 0.1 1 740 . 69 ARG CD C 43.04 0.1 1 741 . 69 ARG N N 116.85 0.1 1 742 . 69 ARG NE N 115.23 0.1 1 743 . 70 ILE H H 7.66 0.02 1 744 . 70 ILE HA H 4.08 0.02 1 745 . 70 ILE HB H 1.77 0.02 1 746 . 70 ILE HG12 H 1.59 0.02 2 747 . 70 ILE HG13 H 1.22 0.02 2 748 . 70 ILE HG2 H 0.82 0.02 1 749 . 70 ILE HD1 H 0.85 0.02 1 750 . 70 ILE C C 175.52 0.1 1 751 . 70 ILE CA C 62.44 0.1 1 752 . 70 ILE CB C 40.12 0.1 1 753 . 70 ILE CG1 C 28.46 0.1 1 754 . 70 ILE CG2 C 17.45 0.1 1 755 . 70 ILE CD1 C 13.42 0.1 1 756 . 70 ILE N N 114.60 0.1 1 757 . 71 THR H H 7.16 0.02 1 758 . 71 THR HA H 4.63 0.02 1 759 . 71 THR HB H 4.32 0.02 1 760 . 71 THR HG2 H 1.30 0.02 1 761 . 71 THR C C 174.26 0.1 1 762 . 71 THR CA C 60.25 0.1 1 763 . 71 THR CB C 72.92 0.1 1 764 . 71 THR CG2 C 21.10 0.1 1 765 . 71 THR N N 131.28 0.1 1 766 . 72 ASN H H 9.27 0.02 1 767 . 72 ASN HA H 4.78 0.02 1 768 . 72 ASN HB2 H 3.65 0.02 1 769 . 72 ASN HB3 H 2.40 0.02 1 770 . 72 ASN HD21 H 7.44 0.02 1 771 . 72 ASN HD22 H 6.54 0.02 1 772 . 72 ASN C C 178.89 0.1 1 773 . 72 ASN CA C 51.76 0.1 1 774 . 72 ASN CB C 38.04 0.1 1 775 . 72 ASN N N 116.65 0.1 1 776 . 72 ASN ND2 N 107.85 0.1 1 777 . 73 LEU H H 8.07 0.02 1 778 . 73 LEU HA H 3.99 0.02 1 779 . 73 LEU HB2 H 1.43 0.02 2 780 . 73 LEU HB3 H 1.32 0.02 2 781 . 73 LEU HG H 1.78 0.02 1 782 . 73 LEU HD1 H 0.88 0.02 2 783 . 73 LEU HD2 H 0.91 0.02 2 784 . 73 LEU C C 178.80 0.1 1 785 . 73 LEU CA C 57.65 0.1 1 786 . 73 LEU CB C 41.63 0.1 1 787 . 73 LEU CG C 28.54 0.1 1 788 . 73 LEU CD1 C 26.38 0.1 1 789 . 73 LEU CD2 C 22.96 0.1 1 790 . 73 LEU N N 117.26 0.1 1 791 . 74 GLY H H 8.53 0.02 1 792 . 74 GLY HA2 H 3.87 0.02 2 793 . 74 GLY HA3 H 3.79 0.02 2 794 . 74 GLY C C 174.03 0.1 1 795 . 74 GLY CA C 45.87 0.1 1 796 . 74 GLY N N 104.67 0.1 1 797 . 75 ASP H H 7.36 0.02 1 798 . 75 ASP HA H 4.77 0.02 1 799 . 75 ASP HB2 H 2.82 0.02 1 800 . 75 ASP HB3 H 2.55 0.02 1 801 . 75 ASP C C 176.58 0.1 1 802 . 75 ASP CA C 53.78 0.1 1 803 . 75 ASP CB C 41.57 0.1 1 804 . 75 ASP N N 117.67 0.1 1 805 . 76 LEU H H 6.92 0.02 1 806 . 76 LEU HA H 4.21 0.02 1 807 . 76 LEU HB2 H 1.55 0.02 1 808 . 76 LEU HB3 H 1.15 0.02 1 809 . 76 LEU HG H 1.81 0.02 1 810 . 76 LEU HD1 H 0.87 0.02 2 811 . 76 LEU HD2 H 0.90 0.02 2 812 . 76 LEU C C 175.45 0.1 1 813 . 76 LEU CA C 55.14 0.1 1 814 . 76 LEU CB C 43.34 0.1 1 815 . 76 LEU CG C 26.80 0.1 1 816 . 76 LEU CD1 C 23.49 0.1 1 817 . 76 LEU CD2 C 27.59 0.1 1 818 . 76 LEU N N 119.31 0.1 1 819 . 77 LYS H H 8.80 0.02 1 820 . 77 LYS HA H 4.35 0.02 1 821 . 77 LYS HB2 H 1.68 0.02 2 822 . 77 LYS HB3 H 1.62 0.02 2 823 . 77 LYS HG2 H 1.43 0.02 2 824 . 77 LYS HG3 H 1.37 0.02 2 825 . 77 LYS HD2 H 1.68 0.02 1 826 . 77 LYS HD3 H 1.68 0.02 1 827 . 77 LYS HE2 H 2.99 0.02 1 828 . 77 LYS HE3 H 2.99 0.02 1 829 . 77 LYS C C 175.81 0.1 1 830 . 77 LYS CA C 53.33 0.1 1 831 . 77 LYS CB C 35.13 0.1 1 832 . 77 LYS CG C 27.16 0.1 1 833 . 77 LYS CD C 28.90 0.1 1 834 . 77 LYS CE C 41.81 0.1 1 835 . 77 LYS N N 120.13 0.1 1 836 . 78 VAL H H 8.31 0.02 1 837 . 78 VAL HA H 3.07 0.02 1 838 . 78 VAL HB H 1.75 0.02 1 839 . 78 VAL HG1 H 0.78 0.02 1 840 . 78 VAL HG2 H 0.78 0.02 1 841 . 78 VAL C C 177.46 0.1 1 842 . 78 VAL CA C 65.83 0.1 1 843 . 78 VAL CB C 30.89 0.1 1 844 . 78 VAL CG1 C 21.15 0.1 1 845 . 78 VAL CG2 C 22.80 0.1 1 846 . 78 VAL N N 120.21 0.1 1 847 . 79 GLY H H 9.04 0.02 1 848 . 79 GLY HA2 H 4.34 0.02 2 849 . 79 GLY HA3 H 3.07 0.02 2 850 . 79 GLY C C 173.71 0.1 1 851 . 79 GLY CA C 44.34 0.1 1 852 . 79 GLY N N 116.50 0.1 1 853 . 80 ASP H H 7.98 0.02 1 854 . 80 ASP HA H 4.67 0.02 1 855 . 80 ASP HB2 H 2.77 0.02 2 856 . 80 ASP HB3 H 2.60 0.02 2 857 . 80 ASP C C 174.57 0.1 1 858 . 80 ASP CA C 54.48 0.1 1 859 . 80 ASP CB C 42.02 0.1 1 860 . 80 ASP N N 120.74 0.1 1 861 . 81 TRP H H 8.59 0.02 1 862 . 81 TRP HA H 5.06 0.02 1 863 . 81 TRP HB2 H 3.11 0.02 1 864 . 81 TRP HB3 H 2.87 0.02 1 865 . 81 TRP HD1 H 7.42 0.02 1 866 . 81 TRP HE1 H 9.96 0.02 1 867 . 81 TRP HE3 H 7.17 0.02 1 868 . 81 TRP HZ2 H 7.50 0.02 1 869 . 81 TRP HH2 H 7.23 0.02 1 870 . 81 TRP C C 177.36 0.1 1 871 . 81 TRP CA C 55.81 0.1 1 872 . 81 TRP CB C 30.92 0.1 1 873 . 81 TRP CD1 C 128.15 0.1 1 874 . 81 TRP CZ2 C 114.11 0.1 1 875 . 81 TRP CH2 C 119.53 0.1 1 876 . 81 TRP N N 117.46 0.1 1 877 . 81 TRP NE1 N 128.73 0.1 1 878 . 82 VAL H H 9.31 0.02 1 879 . 82 VAL HA H 4.22 0.02 1 880 . 82 VAL HB H 1.79 0.02 1 881 . 82 VAL HG1 H 0.71 0.02 1 882 . 82 VAL HG2 H 0.76 0.02 1 883 . 82 VAL C C 175.96 0.1 1 884 . 82 VAL CA C 59.28 0.1 1 885 . 82 VAL CB C 34.62 0.1 1 886 . 82 VAL CG1 C 19.87 0.1 1 887 . 82 VAL CG2 C 22.16 0.1 1 888 . 82 VAL N N 118.70 0.1 1 889 . 83 ASN H H 8.14 0.02 1 890 . 83 ASN HA H 4.95 0.02 1 891 . 83 ASN HB2 H 3.05 0.02 1 892 . 83 ASN HB3 H 2.70 0.02 1 893 . 83 ASN HD21 H 7.63 0.02 1 894 . 83 ASN HD22 H 6.90 0.02 1 895 . 83 ASN C C 176.46 0.1 1 896 . 83 ASN CA C 53.07 0.1 1 897 . 83 ASN CB C 38.83 0.1 1 898 . 83 ASN N N 123.60 0.1 1 899 . 83 ASN ND2 N 112.86 0.1 1 900 . 84 VAL H H 8.68 0.02 1 901 . 84 VAL HA H 5.75 0.02 1 902 . 84 VAL HB H 1.53 0.02 1 903 . 84 VAL HG1 H 0.33 0.02 1 904 . 84 VAL HG2 H 0.56 0.02 1 905 . 84 VAL C C 174.82 0.1 1 906 . 84 VAL CA C 58.49 0.1 1 907 . 84 VAL CB C 36.58 0.1 1 908 . 84 VAL CG1 C 22.02 0.1 1 909 . 84 VAL CG2 C 19.43 0.1 1 910 . 84 VAL N N 115.01 0.1 1 911 . 85 GLU H H 7.36 0.02 1 912 . 85 GLU HA H 4.35 0.02 1 913 . 85 GLU HB2 H 2.15 0.02 2 914 . 85 GLU HB3 H 1.65 0.02 2 915 . 85 GLU HG2 H 2.18 0.02 1 916 . 85 GLU HG3 H 2.18 0.02 1 917 . 85 GLU C C 175.16 0.1 1 918 . 85 GLU CA C 55.76 0.1 1 919 . 85 GLU CB C 33.81 0.1 1 920 . 85 GLU CG C 35.27 0.1 1 921 . 85 GLU N N 120.33 0.1 1 922 . 86 ARG H H 9.04 0.02 1 923 . 86 ARG HA H 4.64 0.02 1 924 . 86 ARG HB2 H 2.31 0.02 2 925 . 86 ARG HB3 H 2.06 0.02 2 926 . 86 ARG HG2 H 1.94 0.02 2 927 . 86 ARG HG3 H 1.84 0.02 2 928 . 86 ARG HD2 H 3.48 0.02 2 929 . 86 ARG HD3 H 3.41 0.02 2 930 . 86 ARG C C 173.20 0.1 1 931 . 86 ARG CA C 56.25 0.1 1 932 . 86 ARG CB C 30.93 0.1 1 933 . 86 ARG CG C 27.60 0.1 1 934 . 86 ARG CD C 43.03 0.1 1 935 . 86 ARG N N 127.80 0.1 1 936 . 87 ALA H H 7.92 0.02 1 937 . 87 ALA HA H 3.79 0.02 1 938 . 87 ALA HB H 1.19 0.02 1 939 . 87 ALA C C 177.52 0.1 1 940 . 87 ALA CA C 52.63 0.1 1 941 . 87 ALA CB C 19.12 0.1 1 942 . 87 ALA N N 123.40 0.1 1 943 . 88 ALA H H 8.42 0.02 1 944 . 88 ALA HA H 4.23 0.02 1 945 . 88 ALA HB H 1.21 0.02 1 946 . 88 ALA C C 177.16 0.1 1 947 . 88 ALA CA C 51.81 0.1 1 948 . 88 ALA CB C 19.40 0.1 1 949 . 88 ALA N N 124.84 0.1 1 950 . 89 LYS H H 8.37 0.02 1 951 . 89 LYS HA H 4.25 0.02 1 952 . 89 LYS HB2 H 1.74 0.02 2 953 . 89 LYS HB3 H 1.68 0.02 2 954 . 89 LYS HG2 H 1.41 0.02 2 955 . 89 LYS HG3 H 1.33 0.02 2 956 . 89 LYS HD2 H 1.68 0.02 1 957 . 89 LYS HD3 H 1.68 0.02 1 958 . 89 LYS HE2 H 2.99 0.02 1 959 . 89 LYS HE3 H 2.99 0.02 1 960 . 89 LYS C C 176.14 0.1 1 961 . 89 LYS CA C 56.05 0.1 1 962 . 89 LYS CB C 33.14 0.1 1 963 . 89 LYS CG C 24.51 0.1 1 964 . 89 LYS CD C 28.99 0.1 1 965 . 89 LYS CE C 41.95 0.1 1 966 . 89 LYS N N 121.36 0.1 1 967 . 90 PHE H H 8.36 0.02 1 968 . 90 PHE HA H 4.62 0.02 1 969 . 90 PHE HB2 H 3.11 0.02 1 970 . 90 PHE HB3 H 2.95 0.02 1 971 . 90 PHE HD1 H 8.21 0.02 1 972 . 90 PHE HD2 H 8.21 0.02 1 973 . 90 PHE C C 175.70 0.1 1 974 . 90 PHE CA C 57.42 0.1 1 975 . 90 PHE CB C 39.64 0.1 1 976 . 90 PHE N N 121.97 0.1 1 977 . 91 SER H H 8.24 0.02 1 978 . 91 SER HA H 4.38 0.02 1 979 . 91 SER HB2 H 3.87 0.02 2 980 . 91 SER HB3 H 3.78 0.02 2 981 . 91 SER C C 174.05 0.1 1 982 . 91 SER CA C 57.71 0.1 1 983 . 91 SER CB C 63.49 0.1 1 984 . 91 SER N N 116.85 0.1 1 985 . 92 ASP H H 8.30 0.02 1 986 . 92 ASP HA H 4.59 0.02 1 987 . 92 ASP HB2 H 2.65 0.02 2 988 . 92 ASP HB3 H 2.60 0.02 2 989 . 92 ASP C C 176.20 0.1 1 990 . 92 ASP CA C 54.50 0.1 1 991 . 92 ASP CB C 41.18 0.1 1 992 . 92 ASP N N 122.17 0.1 1 993 . 93 GLU H H 8.29 0.02 1 994 . 93 GLU HA H 4.23 0.02 1 995 . 93 GLU HB2 H 2.01 0.02 2 996 . 93 GLU HB3 H 1.87 0.02 2 997 . 93 GLU HG2 H 2.23 0.02 2 998 . 93 GLU HG3 H 2.19 0.02 2 999 . 93 GLU C C 176.65 0.1 1 1000 . 93 GLU CA C 56.57 0.1 1 1001 . 93 GLU CB C 30.11 0.1 1 1002 . 93 GLU CG C 36.13 0.1 1 1003 . 93 GLU N N 120.33 0.1 1 1004 . 94 ILE H H 8.14 0.02 1 1005 . 94 ILE HA H 4.12 0.02 1 1006 . 94 ILE HB H 1.85 0.02 1 1007 . 94 ILE HG12 H 1.42 0.02 2 1008 . 94 ILE HG13 H 1.15 0.02 2 1009 . 94 ILE HG2 H 0.80 0.02 1 1010 . 94 ILE HD1 H 0.85 0.02 1 1011 . 94 ILE C C 176.88 0.1 1 1012 . 94 ILE CA C 61.41 0.1 1 1013 . 94 ILE CB C 38.47 0.1 1 1014 . 94 ILE CG1 C 27.08 0.1 1 1015 . 94 ILE CG2 C 17.83 0.1 1 1016 . 94 ILE CD1 C 12.80 0.1 1 1017 . 94 ILE N N 121.45 0.1 1 1018 . 95 GLY H H 8.44 0.02 1 1019 . 95 GLY HA2 H 4.14 0.02 2 1020 . 95 GLY HA3 H 3.91 0.02 2 1021 . 95 GLY C C 174.44 0.1 1 1022 . 95 GLY CA C 45.12 0.1 1 1023 . 95 GLY N N 112.24 0.1 1 1024 . 96 GLY H H 8.23 0.02 1 1025 . 96 GLY HA2 H 3.88 0.02 1 1026 . 96 GLY HA3 H 3.88 0.02 1 1027 . 96 GLY C C 173.20 0.1 1 1028 . 96 GLY CA C 45.03 0.1 1 1029 . 96 GLY N N 108.76 0.1 1 1030 . 97 HIS H H 7.89 0.02 1 1031 . 97 HIS HA H 4.36 0.02 1 1032 . 97 HIS HB2 H 3.16 0.02 2 1033 . 97 HIS HB3 H 3.02 0.02 2 1034 . 97 HIS C C 176.62 0.1 1 1035 . 97 HIS CA C 56.85 0.1 1 1036 . 97 HIS CB C 30.31 0.1 1 1037 . 97 HIS N N 123.03 0.1 1 stop_ save_