data_6465 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N chemical shift assignments for PAL ; _BMRB_accession_number 6465 _BMRB_flat_file_name bmr6465.str _Entry_type original _Submission_date 2005-01-20 _Accession_date 2005-01-20 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Parsons Lisa M. . 2 Orban John . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 693 "13C chemical shifts" 503 "15N chemical shifts" 137 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-07-25 original author . stop_ _Original_release_date 2005-07-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR assignment of the periplasmic domain of peptidoglycan-associated lipoprotein (Pal) from Haemophilus influenzae ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Parsons Lisa M. . 2 Orban John . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 32 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 93 _Page_last 93 _Year 2005 _Details . save_ ################################## # Molecular system description # ################################## save_assembly_PAL_UYP _Saveframe_category molecular_system _Mol_system_name pal-uyp _Abbreviation_common pal-uyp _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PAL - Peptidoglycan associated lipoprotein' $PAL UDP-MurNAc-pentapeptide(UYP) $UYP stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state 'protein-ligand system' _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details 'Peptidoglycan Associated Lipoprotein bound to UDP-MurNAc-pentapeptide(UYP).' save_ ######################## # Monomeric polymers # ######################## save_PAL _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'PAL - Peptidoglycan associated lipoprotein' _Abbreviation_common 'PAL - Peptidoglycan associated lipoprotein' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 134 _Mol_residue_sequence ; CSSSNNDAAGNGAAQTFGGY SVADLQQRYNTVYFGFDKYD ITGEYVQILDAHAAYLNATP AAKVLVEGNTDERGTPEYNI ALGQRRADAVKGYLAGKGVD AGKLGTVSYGEEKPAVLGHD EAAYSKNRRAVLAY ; loop_ _Residue_seq_code _Residue_label 1 CYS 2 SER 3 SER 4 SER 5 ASN 6 ASN 7 ASP 8 ALA 9 ALA 10 GLY 11 ASN 12 GLY 13 ALA 14 ALA 15 GLN 16 THR 17 PHE 18 GLY 19 GLY 20 TYR 21 SER 22 VAL 23 ALA 24 ASP 25 LEU 26 GLN 27 GLN 28 ARG 29 TYR 30 ASN 31 THR 32 VAL 33 TYR 34 PHE 35 GLY 36 PHE 37 ASP 38 LYS 39 TYR 40 ASP 41 ILE 42 THR 43 GLY 44 GLU 45 TYR 46 VAL 47 GLN 48 ILE 49 LEU 50 ASP 51 ALA 52 HIS 53 ALA 54 ALA 55 TYR 56 LEU 57 ASN 58 ALA 59 THR 60 PRO 61 ALA 62 ALA 63 LYS 64 VAL 65 LEU 66 VAL 67 GLU 68 GLY 69 ASN 70 THR 71 ASP 72 GLU 73 ARG 74 GLY 75 THR 76 PRO 77 GLU 78 TYR 79 ASN 80 ILE 81 ALA 82 LEU 83 GLY 84 GLN 85 ARG 86 ARG 87 ALA 88 ASP 89 ALA 90 VAL 91 LYS 92 GLY 93 TYR 94 LEU 95 ALA 96 GLY 97 LYS 98 GLY 99 VAL 100 ASP 101 ALA 102 GLY 103 LYS 104 LEU 105 GLY 106 THR 107 VAL 108 SER 109 TYR 110 GLY 111 GLU 112 GLU 113 LYS 114 PRO 115 ALA 116 VAL 117 LEU 118 GLY 119 HIS 120 ASP 121 GLU 122 ALA 123 ALA 124 TYR 125 SER 126 LYS 127 ASN 128 ARG 129 ARG 130 ALA 131 VAL 132 LEU 133 ALA 134 TYR stop_ _Sequence_homology_query_date 2010-09-18 _Sequence_homology_query_revised_last_date 2010-09-11 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 REF ZP_00155384 'COG2885: Outer membrane protein and related peptidoglycan-associated (lipo)proteins [Haemophilus influenzae R2846]' 100.00 153 100.00 100.00 2.06e-71 SP P10324 'RecName: Full=Outer membrane protein P6; Short=OMP P6; AltName: Full=15 kDa peptidoglycan-associated lipoprotein; Short=PC protein; Flags: Precursor' 100.00 153 100.00 100.00 2.06e-71 REF YP_001292339 'hypothetical protein CGSHiGG_05065 [Haemophilus influenzae PittGG]' 100.00 153 99.25 99.25 5.70e-71 REF YP_248096 'outer membrane protein P6 precursor [Haemophilus influenzae 86-028NP]' 100.00 153 100.00 100.00 2.06e-71 REF NP_438542 'peptidoglycan-associated outer membrane lipoprotein [Haemophilus influenzae Rd KW20]' 100.00 153 100.00 100.00 2.06e-71 REF YP_001290090 'outer membrane protein P6 [Haemophilus influenzae PittEE]' 100.00 153 100.00 100.00 2.06e-71 GB AAX87436 'outer membrane protein P6 precursor [Haemophilus influenzae 86-028NP]' 100.00 153 100.00 100.00 2.06e-71 GB ABQ97707 'outer membrane protein P6 precursor [Haemophilus influenzae PittEE]' 100.00 153 100.00 100.00 2.06e-71 GB AAA24994 'outer membrane protein P6 precursor [Haemophilus influenzae]' 100.00 153 100.00 100.00 2.06e-71 GB AAC22039 'peptidoglycan-associated outer membrane lipoprotein (pal) [Haemophilus influenzae Rd KW20]' 100.00 153 100.00 100.00 2.06e-71 EMBL CBW28680 'peptidoglycan-associated outer membrane lipoprotein [Haemophilus influenzae 10810]' 100.00 153 100.00 100.00 2.06e-71 GB AAA24940 'PC protein precursor [Haemophilus influenzae]' 100.00 153 100.00 100.00 2.06e-71 BMRB 6858 'PAL - Peptidoglycan associated lipoprotein' 100.00 134 100.00 100.00 8.16e-71 PDB 2AIZ 'Solution Structure Of Peptidoglycan Associated Lipoprotein From Haemophilus Influenza Bound To Udp-N-Acetylmuramoyl-L- Alanyl-D-Glutamyl-Meso-2,6-Diaminopimeloyl-D-Alanyl-D- Alanine' 99.25 134 100.00 100.00 3.05e-70 stop_ save_ save_UYP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common UDP-MurNAc-pentapeptide(UYP) _Abbreviation_common UDP-MurNAc-pentapeptide(UYP) _Molecular_mass . _Mol_thiol_state 'not reported' _Details . _Residue_count 7 _Mol_residue_sequence XXAXXXX loop_ _Residue_seq_code _Residue_label 1 UDP 2 AMU 3 ALA 4 DGN 5 KCX 6 DAL 7 DAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_UDP _Saveframe_category polymer_residue _Mol_type 'RNA linking' _Name_common URIDINE-5'-DIPHOSPHATE _BMRB_code . _PDB_code UDP _Standard_residue_derivative . _Molecular_mass 404.161 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 20 09:49:48 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N1 N1 N . 0 . ? C2 C2 C . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? O2 O2 O . 0 . ? O4 O4 O . 0 . ? C1' C1' C . 0 . ? C2' C2' C . 0 . ? O2' O2' O . 0 . ? C3' C3' C . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? O3' O3' O . 0 . ? C5' C5' C . 0 . ? O5' O5' O . 0 . ? PA PA P . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? O3A O3A O . 0 . ? PB PB P . 0 . ? O1B O1B O . 0 . ? O2B O2B O . 0 . ? O3B O3B O . 0 . ? HN3 HN3 H . 0 . ? H5 H5 H . 0 . ? H6 H6 H . 0 . ? H1' H1' H . 0 . ? H2' H2' H . 0 . ? HO2' HO2' H . 0 . ? H3' H3' H . 0 . ? H4' H4' H . 0 . ? HO3' HO3' H . 0 . ? H5'1 H5'1 H . 0 . ? H5'2 H5'2 H . 0 . ? HOA2 HOA2 H . 0 . ? HOB2 HOB2 H . 0 . ? HOB3 HOB3 H . 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 ? ? SING N1 C6 ? ? SING N1 C1' ? ? SING C2 N3 ? ? DOUB C2 O2 ? ? SING N3 C4 ? ? SING N3 HN3 ? ? SING C4 C5 ? ? DOUB C4 O4 ? ? DOUB C5 C6 ? ? SING C5 H5 ? ? SING C6 H6 ? ? SING C1' C2' ? ? SING C1' O4' ? ? SING C1' H1' ? ? SING C2' O2' ? ? SING C2' C3' ? ? SING C2' H2' ? ? SING O2' HO2' ? ? SING C3' C4' ? ? SING C3' O3' ? ? SING C3' H3' ? ? SING C4' O4' ? ? SING C4' C5' ? ? SING C4' H4' ? ? SING O3' HO3' ? ? SING C5' O5' ? ? SING C5' H5'1 ? ? SING C5' H5'2 ? ? SING O5' PA ? ? DOUB PA O1A ? ? SING PA O2A ? ? SING PA O3A ? ? SING O2A HOA2 ? ? SING O3A PB ? ? DOUB PB O1B ? ? SING PB O2B ? ? SING PB O3B ? ? SING O2B HOB2 ? ? SING O3B HOB3 ? ? stop_ save_ save_chem_comp_AMU _Saveframe_category polymer_residue _Mol_type D-saccharide _Name_common 'BETA-N-ACETYLMURAMIC ACID' _BMRB_code . _PDB_code AMU _Standard_residue_derivative . _Molecular_mass 293.270 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 20 09:51:14 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? O1 O1 O . 0 . ? O3 O3 O . 0 . ? O4 O4 O . 0 . ? O5 O5 O . 0 . ? O6 O6 O . 0 . ? O7 O7 O . 0 . ? O10 O10 O . 0 . ? O11 O11 O . 0 . ? N2 N2 N . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H81 H81 H . 0 . ? H82 H82 H . 0 . ? H83 H83 H . 0 . ? H9 H9 H . 0 . ? H111 H111 H . 0 . ? H112 H112 H . 0 . ? H113 H113 H . 0 . ? HO1 HO1 H . 0 . ? HO4 HO4 H . 0 . ? HO6 HO6 H . 0 . ? HO11 HO11 H . 0 . ? HN2 HN2 H . 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 C1 C2 ? ? SING C1 O1 ? ? SING C1 O5 ? ? SING C1 H1 ? ? SING C2 C3 ? ? SING C2 N2 ? ? SING C2 H2 ? ? SING C3 C4 ? ? SING C3 O3 ? ? SING C3 H3 ? ? SING C4 C5 ? ? SING C4 O4 ? ? SING C4 H4 ? ? SING C5 C6 ? ? SING C5 O5 ? ? SING C5 H5 ? ? SING C6 O6 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING C7 C8 ? ? DOUB C7 O7 ? ? SING C7 N2 ? ? SING C8 H81 ? ? SING C8 H82 ? ? SING C8 H83 ? ? SING C9 C10 ? ? SING C9 C11 ? ? SING C9 O3 ? ? SING C9 H9 ? ? DOUB C10 O10 ? ? SING C10 O11 ? ? SING C11 H111 ? ? SING C11 H112 ? ? SING C11 H113 ? ? SING O1 HO1 ? ? SING O4 HO4 ? ? SING O6 HO6 ? ? SING O11 HO11 ? ? SING N2 HN2 ? ? stop_ save_ save_chem_comp_DGN _Saveframe_category polymer_residue _Mol_type 'D-peptide linking' _Name_common D-GLUTAMINE _BMRB_code . _PDB_code DGN _Standard_residue_derivative . _Molecular_mass 146.144 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 20 09:52:03 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? OE1 OE1 O . 0 . ? NE2 NE2 N . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HXT HXT H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HE21 HE21 H . 0 . ? HE22 HE22 H . 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 N CA ? ? SING N H ? ? SING N H2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? DOUB CD OE1 ? ? SING CD NE2 ? ? SING NE2 HE21 ? ? SING NE2 HE22 ? ? stop_ save_ save_chem_comp_KCX _Saveframe_category polymer_residue _Mol_type 'L-peptide linking' _Name_common 'LYSINE NZ-CARBOXYLIC ACID' _BMRB_code . _PDB_code KCX _Standard_residue_derivative . _Molecular_mass 190.197 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 20 09:53:25 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? CE CE C . 0 . ? NZ NZ N . 0 . ? C C C . 0 . ? O O O . 0 . ? CX CX C . 0 . ? OXT OXT O . 0 . ? OQ1 OQ1 O . 0 . ? OQ2 OQ2 O . 0 . ? H H H . 0 . ? HN2 HN2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HD2 HD2 H . 0 . ? HD3 HD3 H . 0 . ? HE2 HE2 H . 0 . ? HE3 HE3 H . 0 . ? HZ HZ H . 0 . ? HXT HXT H . 0 . ? HQ2 HQ2 H . 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 N CA ? ? SING N H ? ? SING N HN2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING CD CE ? ? SING CD HD2 ? ? SING CD HD3 ? ? SING CE NZ ? ? SING CE HE2 ? ? SING CE HE3 ? ? SING NZ CX ? ? SING NZ HZ ? ? DOUB C O ? ? SING C OXT ? ? DOUB CX OQ1 ? ? SING CX OQ2 ? ? SING OXT HXT ? ? SING OQ2 HQ2 ? ? stop_ save_ save_chem_comp_DAL _Saveframe_category polymer_residue _Mol_type 'D-peptide linking' _Name_common D-ALANINE _BMRB_code . _PDB_code DAL _Standard_residue_derivative . _Molecular_mass 89.093 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 20 09:56:21 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB1 HB1 H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HXT HXT H . 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 N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB HB1 ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? 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 $PAL 'H. influenzae' 727 Bacteria . Haemophilus influenzae KW20 $UYP 'E. coli' 562 Bacteria . 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 _Details $PAL 'recombinant technology' 'E. coli' . . . . . $UYP . . . . . . ; It is not made on purpose: it's a natural biosynthetic precursor present in E.Coli. ; 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 $PAL 0.8 mM '[U-13C; U-15N]' $UYP 0.8 mM '[U-13C; U-15N]' 'sodium phospate' 50 mM . 'sodium chloride' 50 mM . EDTA 0.05 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_CBCACONH_2 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label $sample_1 save_ save_HCCONH_3 _Saveframe_category NMR_applied_experiment _Experiment_name HCCONH _Sample_label $sample_1 save_ save_CCONH_4 _Saveframe_category NMR_applied_experiment _Experiment_name CCONH _Sample_label $sample_1 save_ save_aromatic_constant-time_13C-HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'aromatic constant-time 13C-HSQC' _Sample_label $sample_1 save_ save_2DTOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name 2DTOCSY _Sample_label $sample_1 save_ save_2DNOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name 2DNOESY _Sample_label $sample_1 save_ save_13C-3D_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-3D NOESY' _Sample_label $sample_1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HCCONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name CCONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'aromatic constant-time 13C-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name 2DTOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name 2DNOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-3D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 0.1 pH temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label H2O H 1 protons ppm 4.8 internal direct . . . 1.0 $entry_citation $entry_citation H2O C 13 protons ppm 4.8 external indirect . . . 0.25144953 $entry_citation $entry_citation H2O N 15 protons ppm 4.8 external indirect . . . 0.101329118 $entry_citation $entry_citation 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label NMR_applied_experiment stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'PAL - Peptidoglycan associated lipoprotein' _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 . 3 SER CA C 59.098 0.3 1 2 . 3 SER CB C 64.67 0.3 1 3 . 3 SER HA H 4.542 0.03 1 4 . 3 SER HB2 H 3.909 0.03 1 5 . 3 SER HB3 H 3.909 0.03 1 6 . 4 SER C C 174.094 0.3 1 7 . 4 SER CA C 58.798 0.009 1 8 . 4 SER CB C 64.375 0.009 1 9 . 4 SER HA H 4.489 0.03 1 10 . 4 SER HB2 H 3.874 0.03 1 11 . 4 SER HB3 H 3.874 0.03 1 12 . 4 SER H H 8.4 0.001 1 13 . 4 SER N N 118.114 0.056 1 14 . 5 ASN CA C 54.061 0.087 1 15 . 5 ASN CB C 39.674 0.009 1 16 . 5 ASN HA H 4.726 0.003 1 17 . 5 ASN HB2 H 2.805 0.003 1 18 . 5 ASN HB3 H 2.805 0.003 1 19 . 5 ASN H H 8.445 0.003 1 20 . 5 ASN N N 121.127 0.088 1 21 . 6 ASN C C 173.166 0.3 1 22 . 6 ASN CA C 54.12 0.058 1 23 . 6 ASN CB C 39.638 0.01 1 24 . 6 ASN HA H 4.697 0.002 1 25 . 6 ASN HB2 H 2.813 0.002 1 26 . 6 ASN HB3 H 2.813 0.002 1 27 . 6 ASN H H 8.419 0.003 1 28 . 6 ASN N N 119.784 0.057 1 29 . 7 ASP CA C 55.229 0.086 1 30 . 7 ASP CB C 41.727 0.3 1 31 . 7 ASP HA H 4.568 0.002 1 32 . 7 ASP HB2 H 2.687 0.002 1 33 . 7 ASP HB3 H 2.687 0.002 1 34 . 7 ASP H H 8.309 0.004 1 35 . 7 ASP N N 121.524 0.158 1 36 . 8 ALA C C 176.157 0.3 1 37 . 8 ALA CA C 53.319 0.14 1 38 . 8 ALA CB C 19.803 0.154 1 39 . 8 ALA HA H 4.348 0.025 1 40 . 8 ALA HB H 1.368 0.027 1 41 . 8 ALA H H 8.197 0.033 1 42 . 8 ALA N N 124.855 0.221 1 43 . 9 ALA C C 178.415 0.3 1 44 . 9 ALA CA C 53.421 0.189 1 45 . 9 ALA CB C 19.886 0.007 1 46 . 9 ALA HA H 4.331 0.002 1 47 . 9 ALA HB H 1.419 0.003 1 48 . 9 ALA H H 8.214 0.007 1 49 . 9 ALA N N 123.256 0.213 1 50 . 10 GLY C C 174.314 0.3 1 51 . 10 GLY CA C 46.185 0.009 1 52 . 10 GLY HA2 H 3.978 0.003 1 53 . 10 GLY HA3 H 3.978 0.003 1 54 . 10 GLY H H 8.269 0.014 1 55 . 10 GLY N N 108.26 0.127 1 56 . 11 ASN C C 176.066 0.3 1 57 . 11 ASN CA C 53.889 0.061 1 58 . 11 ASN CB C 39.667 0.006 1 59 . 11 ASN HA H 4.741 0.002 1 60 . 11 ASN HB2 H 2.849 0.003 1 61 . 11 ASN HB3 H 2.849 0.003 1 62 . 11 ASN H H 8.351 0.014 1 63 . 11 ASN N N 119.156 0.117 1 64 . 12 GLY C C 174.116 0.3 1 65 . 12 GLY CA C 46.29 0.009 1 66 . 12 GLY HA2 H 3.965 0.007 1 67 . 12 GLY HA3 H 3.965 0.007 1 68 . 12 GLY H H 8.513 0.002 1 69 . 12 GLY N N 110.154 0.074 1 70 . 13 ALA CA C 53.057 0.3 1 71 . 13 ALA CB C 20.129 0.3 1 72 . 13 ALA HA H 4.275 0.03 1 73 . 13 ALA H H 8.098 0.003 1 74 . 13 ALA N N 124.07 0.136 1 75 . 14 ALA C C 177.425 0.3 1 76 . 14 ALA CA C 53.04 0.3 1 77 . 14 ALA CB C 19.927 0.3 1 78 . 14 ALA HA H 4.311 0.006 1 79 . 14 ALA HB H 1.376 0.03 1 80 . 15 GLN C C 175.183 0.3 1 81 . 15 GLN CA C 56.657 0.037 1 82 . 15 GLN CB C 30.527 0.061 1 83 . 15 GLN CG C 34.811 0.3 1 84 . 15 GLN HA H 4.236 0.002 1 85 . 15 GLN HB2 H 1.97 0.004 1 86 . 15 GLN HB3 H 1.97 0.004 1 87 . 15 GLN HE21 H 7.495 0.005 2 88 . 15 GLN HE22 H 6.95 0.003 2 89 . 15 GLN HG2 H 2.237 0.007 1 90 . 15 GLN HG3 H 2.237 0.007 1 91 . 15 GLN H H 8.233 0.004 1 92 . 15 GLN N N 120.541 0.084 1 93 . 15 GLN NE2 N 112.838 0.02 1 94 . 16 THR C C 173.022 0.3 1 95 . 16 THR CA C 60.292 0.009 1 96 . 16 THR CB C 72.484 0.009 1 97 . 16 THR CG2 C 21.866 0.3 1 98 . 16 THR HA H 4.691 0.002 1 99 . 16 THR HB H 3.586 0.011 1 100 . 16 THR HG2 H 0.883 0.013 1 101 . 16 THR H H 7.563 0.003 1 102 . 16 THR N N 112.915 0.042 1 103 . 17 PHE C C 175.912 0.3 1 104 . 17 PHE CA C 58.324 0.088 1 105 . 17 PHE CB C 42.232 0.005 1 106 . 17 PHE CD1 C 132.696 0.3 1 107 . 17 PHE CE1 C 132.21 0.3 1 108 . 17 PHE CZ C 129.884 0.3 1 109 . 17 PHE HA H 4.69 0.008 1 110 . 17 PHE HB2 H 3.154 0.012 2 111 . 17 PHE HB3 H 2.792 0.007 2 112 . 17 PHE HD1 H 7.079 0.013 1 113 . 17 PHE HD2 H 7.079 0.013 1 114 . 17 PHE HE1 H 7.204 0.016 1 115 . 17 PHE HE2 H 7.204 0.016 1 116 . 17 PHE H H 9.131 0.003 1 117 . 17 PHE HZ H 7.283 0.03 1 118 . 17 PHE N N 120.253 0.082 1 119 . 18 GLY C C 174.487 0.3 1 120 . 18 GLY CA C 47.679 0.009 1 121 . 18 GLY HA2 H 3.939 0.003 1 122 . 18 GLY HA3 H 3.939 0.003 1 123 . 18 GLY H H 9.099 0.003 1 124 . 18 GLY N N 113.612 0.066 1 125 . 19 GLY C C 173.656 0.3 1 126 . 19 GLY CA C 45.01 0.009 1 127 . 19 GLY HA2 H 3.971 0.004 2 128 . 19 GLY HA3 H 3.328 0.011 2 129 . 19 GLY H H 8.223 0.005 1 130 . 19 GLY N N 103.472 0.057 1 131 . 20 TYR C C 175.701 0.3 1 132 . 20 TYR CA C 57.433 0.131 1 133 . 20 TYR CB C 41.606 0.004 1 134 . 20 TYR CD1 C 133.875 0.3 1 135 . 20 TYR CE1 C 117.844 0.3 1 136 . 20 TYR HA H 4.901 0.004 1 137 . 20 TYR HB2 H 3.014 0.011 1 138 . 20 TYR HB3 H 3.014 0.011 1 139 . 20 TYR HD1 H 6.998 0.018 1 140 . 20 TYR HD2 H 6.998 0.018 1 141 . 20 TYR HE1 H 6.138 0.009 1 142 . 20 TYR HE2 H 6.138 0.009 1 143 . 20 TYR H H 7.801 0.006 1 144 . 20 TYR N N 120.498 0.076 1 145 . 21 SER C C 174.679 0.3 1 146 . 21 SER CA C 57.334 0.009 1 147 . 21 SER CB C 65.527 0.009 1 148 . 21 SER HA H 4.779 0.011 1 149 . 21 SER HB2 H 4.381 0.008 2 150 . 21 SER HB3 H 4.051 0.004 2 151 . 21 SER H H 9.393 0.004 1 152 . 21 SER N N 118.622 0.084 1 153 . 22 VAL C C 177.482 0.3 1 154 . 22 VAL CA C 68.184 0.205 1 155 . 22 VAL CB C 32.12 0.074 1 156 . 22 VAL CG1 C 21.428 0.3 1 157 . 22 VAL CG2 C 24.855 0.3 1 158 . 22 VAL HA H 3.102 0.009 1 159 . 22 VAL HB H 1.913 0.007 1 160 . 22 VAL HG1 H 0.461 0.012 2 161 . 22 VAL HG2 H 1.05 0.007 2 162 . 22 VAL H H 8.58 0.008 1 163 . 22 VAL N N 121.866 0.091 1 164 . 23 ALA C C 179.942 0.3 1 165 . 23 ALA CA C 56.075 0.104 1 166 . 23 ALA CB C 18.89 0.072 1 167 . 23 ALA HA H 4.009 0.031 1 168 . 23 ALA HB H 1.326 0.008 1 169 . 23 ALA H H 8.273 0.008 1 170 . 23 ALA N N 120.62 0.096 1 171 . 24 ASP C C 179.739 0.3 1 172 . 24 ASP CA C 58.087 0.009 1 173 . 24 ASP CB C 40.75 0.009 1 174 . 24 ASP HA H 4.433 0.012 1 175 . 24 ASP HB2 H 3.402 0.005 2 176 . 24 ASP HB3 H 2.81 0.012 2 177 . 24 ASP H H 7.963 0.004 1 178 . 24 ASP N N 117.761 0.083 1 179 . 25 LEU C C 176.539 0.3 1 180 . 25 LEU CA C 59.023 0.203 1 181 . 25 LEU CB C 41.564 0.053 1 182 . 25 LEU CD1 C 26.522 0.3 1 183 . 25 LEU CD2 C 22.844 0.3 1 184 . 25 LEU CG C 26.174 0.3 1 185 . 25 LEU HA H 3.784 0.011 1 186 . 25 LEU HB2 H 1.528 0.009 2 187 . 25 LEU HB3 H 0.776 0.012 2 188 . 25 LEU HD1 H 0.366 0.023 2 189 . 25 LEU HD2 H 0.141 0.01 2 190 . 25 LEU HG H 1.546 0.03 1 191 . 25 LEU H H 8.401 0.006 1 192 . 25 LEU N N 123.381 0.059 1 193 . 26 GLN C C 178.57 0.3 1 194 . 26 GLN CA C 58.994 0.137 1 195 . 26 GLN CB C 29.729 0.05 1 196 . 26 GLN CG C 33.874 0.3 1 197 . 26 GLN HA H 4.122 0.007 1 198 . 26 GLN HB2 H 1.97 0.019 1 199 . 26 GLN HB3 H 1.97 0.019 1 200 . 26 GLN HE21 H 6.715 0.004 2 201 . 26 GLN HE22 H 5.21 0.011 2 202 . 26 GLN HG2 H 2.242 0.026 2 203 . 26 GLN HG3 H 1.254 0.013 2 204 . 26 GLN H H 7.917 0.002 1 205 . 26 GLN N N 110.694 0.064 1 206 . 26 GLN NE2 N 108.739 0.046 1 207 . 27 GLN C C 176.399 0.3 1 208 . 27 GLN CA C 57.012 0.009 1 209 . 27 GLN CB C 31.743 0.009 1 210 . 27 GLN CG C 34.674 0.3 1 211 . 27 GLN HA H 4.587 0.002 1 212 . 27 GLN HB2 H 2.422 0.018 2 213 . 27 GLN HB3 H 2.084 0.008 2 214 . 27 GLN HE21 H 7.551 0.002 2 215 . 27 GLN HE22 H 6.843 0.01 2 216 . 27 GLN HG2 H 2.476 0.03 1 217 . 27 GLN HG3 H 2.476 0.03 1 218 . 27 GLN H H 8.226 0.003 1 219 . 27 GLN N N 112.818 0.103 1 220 . 27 GLN NE2 N 111.692 0.055 1 221 . 28 ARG C C 176.409 0.3 1 222 . 28 ARG CA C 58.278 0.134 1 223 . 28 ARG CB C 33.874 0.003 1 224 . 28 ARG CD C 43.968 0.3 1 225 . 28 ARG CG C 28.28 0.3 1 226 . 28 ARG HA H 4.586 0.01 1 227 . 28 ARG HB2 H 1.582 0.017 2 228 . 28 ARG HB3 H 1.392 0.027 2 229 . 28 ARG HD2 H 3.056 0.003 1 230 . 28 ARG HD3 H 3.056 0.003 1 231 . 28 ARG HG2 H 1.364 0.03 2 232 . 28 ARG HG3 H 1.063 0.03 2 233 . 28 ARG H H 7.954 0.005 1 234 . 28 ARG N N 118.384 0.097 1 235 . 29 TYR C C 174.749 0.3 1 236 . 29 TYR CA C 56.766 0.027 1 237 . 29 TYR CB C 37.73 0.056 1 238 . 29 TYR CD1 C 133.715 0.3 1 239 . 29 TYR CE1 C 118.315 0.3 1 240 . 29 TYR HA H 5.165 0.007 1 241 . 29 TYR HB2 H 3.238 0.005 2 242 . 29 TYR HB3 H 2.333 0.01 2 243 . 29 TYR HD1 H 6.91 0.008 1 244 . 29 TYR HD2 H 6.91 0.008 1 245 . 29 TYR HE1 H 6.888 0.03 1 246 . 29 TYR HE2 H 6.888 0.03 1 247 . 29 TYR H H 8.466 0.004 1 248 . 29 TYR N N 122.341 0.105 1 249 . 30 ASN C C 173.767 0.3 1 250 . 30 ASN CA C 53.367 0.088 1 251 . 30 ASN CB C 38.713 0.021 1 252 . 30 ASN HA H 4.794 0.004 1 253 . 30 ASN HB2 H 3.872 0.009 2 254 . 30 ASN HB3 H 3.31 0.004 2 255 . 30 ASN HD21 H 7.254 0.01 2 256 . 30 ASN HD22 H 6.826 0.001 2 257 . 30 ASN H H 7.863 0.004 1 258 . 30 ASN N N 115.936 0.052 1 259 . 30 ASN ND2 N 112.341 0.017 1 260 . 31 THR C C 172.022 0.3 1 261 . 31 THR CA C 62.747 0.185 1 262 . 31 THR CB C 71.84 0.096 1 263 . 31 THR CG2 C 22.834 0.3 1 264 . 31 THR HA H 5.03 0.024 1 265 . 31 THR HB H 3.727 0.015 1 266 . 31 THR HG2 H 0.436 0.027 1 267 . 31 THR H H 7.687 0.003 1 268 . 31 THR N N 114.107 0.067 1 269 . 32 VAL CA C 60.795 0.3 1 270 . 32 VAL CB C 34.526 0.3 1 271 . 32 VAL CG1 C 20.898 0.048 1 272 . 32 VAL CG2 C 21.686 0.032 1 273 . 32 VAL HA H 3.345 0.03 1 274 . 32 VAL HB H 1.338 0.03 1 275 . 32 VAL HG1 H 0.619 0.019 2 276 . 32 VAL HG2 H -0.168 0.004 2 277 . 32 VAL H H 8.581 0.008 1 278 . 32 VAL N N 125.035 0.078 1 279 . 33 TYR C C 174.835 0.3 1 280 . 33 TYR CA C 58.626 0.3 1 281 . 33 TYR CB C 40.461 0.3 1 282 . 33 TYR CD1 C 134.541 0.3 1 283 . 33 TYR CE1 C 117.92 0.3 1 284 . 33 TYR HA H 5.115 0.008 1 285 . 33 TYR HB2 H 3.429 0.03 2 286 . 33 TYR HB3 H 2.694 0.019 2 287 . 33 TYR HD1 H 7.341 0.03 1 288 . 33 TYR HD2 H 7.341 0.03 1 289 . 33 TYR HE1 H 6.926 0.011 1 290 . 33 TYR HE2 H 6.926 0.011 1 291 . 34 PHE C C 176.953 0.3 1 292 . 34 PHE CA C 57.562 0.061 1 293 . 34 PHE CB C 46.409 0.038 1 294 . 34 PHE CE1 C 131.366 0.3 1 295 . 34 PHE CZ C 129.129 0.3 1 296 . 34 PHE HA H 4.922 0.008 1 297 . 34 PHE HB2 H 3.45 0.009 2 298 . 34 PHE HB3 H 2.325 0.018 2 299 . 34 PHE HD1 H 7.327 0.008 1 300 . 34 PHE HD2 H 7.327 0.008 1 301 . 34 PHE HE1 H 7 0.008 1 302 . 34 PHE HE2 H 7 0.008 1 303 . 34 PHE H H 7.768 0.003 1 304 . 34 PHE HZ H 6.841 0.03 1 305 . 34 PHE N N 114.961 0.055 1 306 . 35 GLY C C 172.643 0.3 1 307 . 35 GLY CA C 44.821 0.009 1 308 . 35 GLY HA2 H 4.517 0.009 2 309 . 35 GLY HA3 H 3.859 0.003 2 310 . 35 GLY H H 9.157 0.008 1 311 . 35 GLY N N 109.455 0.054 1 312 . 36 PHE C C 176.178 0.3 1 313 . 36 PHE CA C 60.513 0.009 1 314 . 36 PHE CB C 39.923 0.009 1 315 . 36 PHE CD1 C 130.881 0.3 1 316 . 36 PHE CE1 C 133.047 0.3 1 317 . 36 PHE CZ C 131.312 0.3 1 318 . 36 PHE HA H 4.047 0.004 1 319 . 36 PHE HB2 H 3.032 0.003 1 320 . 36 PHE HB3 H 3.032 0.003 1 321 . 36 PHE HD1 H 7.367 0.03 1 322 . 36 PHE HD2 H 7.367 0.03 1 323 . 36 PHE HE1 H 7.273 0.03 1 324 . 36 PHE HE2 H 7.273 0.03 1 325 . 36 PHE H H 9.041 0.005 1 326 . 36 PHE HZ H 6.966 0.03 1 327 . 36 PHE N N 121.807 0.102 1 328 . 37 ASP C C 174.933 0.3 1 329 . 37 ASP CA C 55.034 0.097 1 330 . 37 ASP CB C 43.466 0.004 1 331 . 37 ASP HA H 4.17 0.008 1 332 . 37 ASP HB2 H 3.064 0.011 2 333 . 37 ASP HB3 H 1.376 0.005 2 334 . 37 ASP H H 9.597 0.005 1 335 . 37 ASP N N 127.976 0.105 1 336 . 38 LYS C C 177.648 0.3 1 337 . 38 LYS CA C 54.971 0.061 1 338 . 38 LYS CB C 36.028 0.02 1 339 . 38 LYS CD C 28.965 0.3 1 340 . 38 LYS CE C 43.021 0.3 1 341 . 38 LYS CG C 24.537 0.3 1 342 . 38 LYS HA H 4.683 0.013 1 343 . 38 LYS HB2 H 2.306 0.028 1 344 . 38 LYS HB3 H 2.306 0.028 1 345 . 38 LYS HD2 H 1.767 0.008 1 346 . 38 LYS HD3 H 1.767 0.008 1 347 . 38 LYS HE2 H 3.079 0.03 1 348 . 38 LYS HE3 H 3.079 0.03 1 349 . 38 LYS HG2 H 1.452 0.012 1 350 . 38 LYS HG3 H 1.452 0.012 1 351 . 38 LYS H H 7.638 0.003 1 352 . 38 LYS N N 114.776 0.063 1 353 . 39 TYR C C 171.517 0.3 1 354 . 39 TYR CA C 56.785 0.009 1 355 . 39 TYR CB C 37.741 0.032 1 356 . 39 TYR CD1 C 135.181 0.3 1 357 . 39 TYR HA H 4.372 0.001 1 358 . 39 TYR HB2 H 2.901 0.03 2 359 . 39 TYR HB3 H 2.018 0.009 2 360 . 39 TYR HD1 H 6.853 0.011 1 361 . 39 TYR HD2 H 6.853 0.011 1 362 . 39 TYR H H 8.9 0.003 1 363 . 39 TYR N N 117.383 0.061 1 364 . 40 ASP C C 175.588 0.3 1 365 . 40 ASP CA C 53.362 0.009 1 366 . 40 ASP CB C 42.126 0.009 1 367 . 40 ASP HA H 4.737 0.015 1 368 . 40 ASP HB2 H 2.59 0.034 2 369 . 40 ASP HB3 H 2.461 0.03 2 370 . 40 ASP H H 8.032 0.005 1 371 . 40 ASP N N 118.55 0.057 1 372 . 41 ILE C C 176.624 0.3 1 373 . 41 ILE CA C 60.343 0.038 1 374 . 41 ILE CB C 37.004 0.024 1 375 . 41 ILE CD1 C 12.398 0.3 1 376 . 41 ILE CG1 C 27.76 0.3 1 377 . 41 ILE CG2 C 18.351 0.3 1 378 . 41 ILE HA H 4.142 0.007 1 379 . 41 ILE HB H 2.028 0.006 1 380 . 41 ILE HD1 H 0.712 0.03 1 381 . 41 ILE HG12 H 1.418 0.009 1 382 . 41 ILE HG13 H 1.418 0.009 1 383 . 41 ILE HG2 H 0.609 0.026 1 384 . 41 ILE H H 8.743 0.005 1 385 . 41 ILE N N 121.903 0.056 1 386 . 42 THR C C 175.967 0.3 1 387 . 42 THR CA C 61.887 0.032 1 388 . 42 THR CB C 71.272 0.029 1 389 . 42 THR CG2 C 22.781 0.3 1 390 . 42 THR HA H 4.648 0.016 1 391 . 42 THR HB H 4.627 0.008 1 392 . 42 THR HG2 H 1.325 0.008 1 393 . 42 THR H H 8.188 0.004 1 394 . 42 THR N N 119.817 0.074 1 395 . 43 GLY C C 176.099 0.3 1 396 . 43 GLY CA C 48.158 0.009 1 397 . 43 GLY HA2 H 4.024 0.002 2 398 . 43 GLY HA3 H 3.915 0.016 2 399 . 43 GLY H H 8.673 0.003 1 400 . 43 GLY N N 105.836 0.111 1 401 . 44 GLU C C 176.959 0.3 1 402 . 44 GLU CA C 58.835 0.118 1 403 . 44 GLU CB C 29.507 0.046 1 404 . 44 GLU CG C 36.547 0.3 1 405 . 44 GLU HA H 4.134 0.008 1 406 . 44 GLU HB2 H 1.716 0.008 2 407 . 44 GLU HB3 H 1.64 0.009 2 408 . 44 GLU HG2 H 1.911 0.008 1 409 . 44 GLU HG3 H 1.911 0.008 1 410 . 44 GLU H H 9.308 0.002 1 411 . 44 GLU N N 121.886 0.165 1 412 . 45 TYR C C 175.354 0.3 1 413 . 45 TYR CA C 60.482 0.009 1 414 . 45 TYR CB C 39.786 0.008 1 415 . 45 TYR CD1 C 134.419 0.3 1 416 . 45 TYR CE1 C 119.701 0.3 1 417 . 45 TYR HA H 4.51 0.002 1 418 . 45 TYR HB2 H 3.171 0.003 2 419 . 45 TYR HB3 H 2.615 0.004 2 420 . 45 TYR HD1 H 7.241 0.03 1 421 . 45 TYR HD2 H 7.241 0.03 1 422 . 45 TYR HE1 H 7.012 0.03 1 423 . 45 TYR HE2 H 7.012 0.03 1 424 . 45 TYR H H 7.693 0.003 1 425 . 45 TYR N N 115.962 0.081 1 426 . 46 VAL C C 176.455 0.3 1 427 . 46 VAL CA C 67.829 0.095 1 428 . 46 VAL CB C 32.651 0.097 1 429 . 46 VAL CG1 C 23.161 0.3 1 430 . 46 VAL CG2 C 21.804 0.3 1 431 . 46 VAL HA H 3.345 0.007 1 432 . 46 VAL HB H 2.155 0.012 1 433 . 46 VAL HG1 H 1.06 0.01 2 434 . 46 VAL HG2 H 1.093 0.016 2 435 . 46 VAL H H 7.163 0.005 1 436 . 46 VAL N N 120.979 0.077 1 437 . 47 GLN C C 179.779 0.3 1 438 . 47 GLN CA C 60.462 0.037 1 439 . 47 GLN CB C 28.651 0.055 1 440 . 47 GLN CG C 35.181 0.3 1 441 . 47 GLN HA H 4.214 0.017 1 442 . 47 GLN HB2 H 2.554 0.018 2 443 . 47 GLN HB3 H 2.216 0.018 2 444 . 47 GLN HE21 H 7.612 0.013 2 445 . 47 GLN HE22 H 6.816 0.008 2 446 . 47 GLN HG2 H 2.542 0.03 1 447 . 47 GLN HG3 H 2.542 0.03 1 448 . 47 GLN H H 8.082 0.006 1 449 . 47 GLN N N 117.331 0.058 1 450 . 47 GLN NE2 N 112.469 0.051 1 451 . 48 ILE C C 178.207 0.3 1 452 . 48 ILE CA C 65.019 0.009 1 453 . 48 ILE CB C 39.9 0.009 1 454 . 48 ILE CD1 C 14.431 0.3 1 455 . 48 ILE CG1 C 29.948 0.3 1 456 . 48 ILE CG2 C 18.969 0.3 1 457 . 48 ILE HA H 3.84 0.008 1 458 . 48 ILE HB H 1.921 0.002 1 459 . 48 ILE HD1 H 1.029 0.005 1 460 . 48 ILE HG12 H 1.742 0.013 1 461 . 48 ILE HG13 H 1.742 0.013 1 462 . 48 ILE HG2 H 1.112 0.018 1 463 . 48 ILE H H 7.61 0.002 1 464 . 48 ILE N N 118.602 0.056 1 465 . 49 LEU C C 179.294 0.3 1 466 . 49 LEU CA C 59.048 0.151 1 467 . 49 LEU CB C 42.793 0.009 1 468 . 49 LEU CD1 C 24 0.3 1 469 . 49 LEU CD2 C 27.373 0.3 1 470 . 49 LEU CG C 25.68 0.046 1 471 . 49 LEU HA H 4.253 0.005 1 472 . 49 LEU HB2 H 1.74 0.022 2 473 . 49 LEU HB3 H 1.261 0.03 2 474 . 49 LEU HD1 H 0.531 0.032 2 475 . 49 LEU HD2 H 0.665 0.003 2 476 . 49 LEU HG H 1.245 0.006 1 477 . 49 LEU H H 8.332 0.002 1 478 . 49 LEU N N 121.289 0.082 1 479 . 50 ASP C C 179.779 0.3 1 480 . 50 ASP CA C 58.602 0.063 1 481 . 50 ASP CB C 40.289 0.022 1 482 . 50 ASP HA H 4.589 0.006 1 483 . 50 ASP HB2 H 3 0.008 2 484 . 50 ASP HB3 H 2.703 0.01 2 485 . 50 ASP H H 9.079 0.002 1 486 . 50 ASP N N 121.418 0.055 1 487 . 51 ALA C C 179.125 0.3 1 488 . 51 ALA CA C 56.605 0.047 1 489 . 51 ALA CB C 20.438 0.056 1 490 . 51 ALA HA H 4.248 0.03 1 491 . 51 ALA HB H 1.771 0.017 1 492 . 51 ALA H H 7.752 0.002 1 493 . 51 ALA N N 126.513 0.073 1 494 . 52 HIS C C 178.114 0.3 1 495 . 52 HIS CA C 62.382 0.009 1 496 . 52 HIS CB C 31.881 0.009 1 497 . 52 HIS CD2 C 119.023 0.3 1 498 . 52 HIS CE1 C 138.727 0.3 1 499 . 52 HIS HA H 4.125 0.002 1 500 . 52 HIS HB2 H 3.322 0.003 2 501 . 52 HIS HB3 H 2.97 0.003 2 502 . 52 HIS HD2 H 7.405 0.03 1 503 . 52 HIS HE1 H 8.039 0.03 1 504 . 52 HIS H H 8.195 0.003 1 505 . 52 HIS N N 117.702 0.054 1 506 . 53 ALA C C 178.06 0.3 1 507 . 53 ALA CA C 56.214 0.009 1 508 . 53 ALA CB C 18.873 0.009 1 509 . 53 ALA HA H 3.905 0.012 1 510 . 53 ALA HB H 1.565 0.018 1 511 . 53 ALA H H 8.91 0.003 1 512 . 53 ALA N N 120.205 0.053 1 513 . 54 ALA C C 180.32 0.3 1 514 . 54 ALA CA C 55.899 0.01 1 515 . 54 ALA CB C 18.941 0.037 1 516 . 54 ALA HA H 4.187 0.012 1 517 . 54 ALA HB H 1.816 0.018 1 518 . 54 ALA H H 7.947 0.003 1 519 . 54 ALA N N 120.097 0.053 1 520 . 55 TYR C C 177.996 0.3 1 521 . 55 TYR CA C 60.648 0.009 1 522 . 55 TYR CB C 38.523 0.009 1 523 . 55 TYR CD1 C 133.19 0.3 1 524 . 55 TYR CE1 C 118.534 0.3 1 525 . 55 TYR HA H 2.85 0.034 1 526 . 55 TYR HB2 H 2.776 0.03 2 527 . 55 TYR HB3 H 2.242 0.002 2 528 . 55 TYR HD1 H 6.605 0.002 1 529 . 55 TYR HD2 H 6.605 0.002 1 530 . 55 TYR HE1 H 6.489 0.03 1 531 . 55 TYR HE2 H 6.489 0.03 1 532 . 55 TYR H H 8.023 0.003 1 533 . 55 TYR N N 121.419 0.091 1 534 . 56 LEU C C 179.433 0.3 1 535 . 56 LEU CA C 59.154 0.137 1 536 . 56 LEU CB C 43.834 0.011 1 537 . 56 LEU CD1 C 24.97 0.3 1 538 . 56 LEU CD2 C 27.899 0.3 1 539 . 56 LEU HA H 3.345 0.002 1 540 . 56 LEU HB2 H 1.997 0.001 1 541 . 56 LEU HB3 H 1.997 0.001 1 542 . 56 LEU HD1 H 0.92 0.027 2 543 . 56 LEU HD2 H 0.951 0.03 2 544 . 56 LEU HG H 1.115 0.011 1 545 . 56 LEU H H 8.879 0.002 1 546 . 56 LEU N N 122.193 0.054 1 547 . 57 ASN C C 177.122 0.3 1 548 . 57 ASN CA C 55.705 0.092 1 549 . 57 ASN CB C 38.663 0.005 1 550 . 57 ASN HA H 4.482 0.002 1 551 . 57 ASN HB2 H 2.784 0.017 2 552 . 57 ASN HB3 H 2.732 0.03 2 553 . 57 ASN HD21 H 7.14 0.001 2 554 . 57 ASN HD22 H 5.901 0.002 2 555 . 57 ASN H H 8.676 0.004 1 556 . 57 ASN N N 116.471 0.04 1 557 . 57 ASN ND2 N 107.599 0.04 1 558 . 58 ALA C C 177.426 0.3 1 559 . 58 ALA CA C 53.477 0.131 1 560 . 58 ALA CB C 21.405 0.042 1 561 . 58 ALA HA H 4.448 0.004 1 562 . 58 ALA HB H 1.671 0.015 1 563 . 58 ALA H H 7.517 0.005 1 564 . 58 ALA N N 121.298 0.081 1 565 . 59 THR CA C 60.478 0.3 1 566 . 59 THR CB C 69.087 0.3 1 567 . 59 THR CG2 C 22.454 0.071 1 568 . 59 THR HA H 4.541 0.03 1 569 . 59 THR HB H 3.548 0.004 1 570 . 59 THR HG2 H 1.131 0.005 1 571 . 59 THR H H 6.967 0.003 1 572 . 59 THR N N 116.106 0.067 1 573 . 60 PRO C C 177.996 0.3 1 574 . 60 PRO CA C 66.528 0.3 1 575 . 60 PRO CB C 33.048 0.3 1 576 . 60 PRO CD C 52.397 0.3 1 577 . 60 PRO CG C 27.784 0.3 1 578 . 60 PRO HA H 4.238 0.03 1 579 . 60 PRO HB2 H 2.396 0.001 2 580 . 60 PRO HB3 H 1.965 0.008 2 581 . 60 PRO HD2 H 3.915 0.012 1 582 . 60 PRO HD3 H 3.915 0.012 1 583 . 60 PRO HG2 H 2.103 0.03 2 584 . 60 PRO HG3 H 2.029 0.03 2 585 . 61 ALA C C 177.582 0.3 1 586 . 61 ALA CA C 53.082 0.062 1 587 . 61 ALA CB C 19.572 0.004 1 588 . 61 ALA HA H 4.328 0.003 1 589 . 61 ALA HB H 1.41 0.003 1 590 . 61 ALA H H 8.366 0.002 1 591 . 61 ALA N N 116.903 0.049 1 592 . 62 ALA C C 176.48 0.3 1 593 . 62 ALA CA C 53.624 0.126 1 594 . 62 ALA CB C 20.973 0.007 1 595 . 62 ALA HA H 4.408 0.003 1 596 . 62 ALA HB H 1.285 0.003 1 597 . 62 ALA H H 7.442 0.005 1 598 . 62 ALA N N 121.006 0.095 1 599 . 63 LYS C C 173.693 0.3 1 600 . 63 LYS CA C 56.204 0.009 1 601 . 63 LYS CB C 36.477 0.009 1 602 . 63 LYS CD C 30.187 0.3 1 603 . 63 LYS CE C 43.021 0.3 1 604 . 63 LYS CG C 24.968 0.3 1 605 . 63 LYS HA H 4.762 0.004 1 606 . 63 LYS HB2 H 1.799 0.014 2 607 . 63 LYS HB3 H 1.709 0.012 2 608 . 63 LYS HE2 H 2.959 0.03 1 609 . 63 LYS HE3 H 2.959 0.03 1 610 . 63 LYS HG2 H 1.335 0.005 1 611 . 63 LYS HG3 H 1.335 0.005 1 612 . 63 LYS H H 8.064 0.004 1 613 . 63 LYS N N 119.193 0.102 1 614 . 64 VAL C C 171.943 0.3 1 615 . 64 VAL CA C 59.937 0.009 1 616 . 64 VAL CB C 37.046 0.009 1 617 . 64 VAL CG1 C 23.129 0.3 1 618 . 64 VAL CG2 C 21.149 0.3 1 619 . 64 VAL HA H 4.381 0.003 1 620 . 64 VAL HB H 1.417 0.003 1 621 . 64 VAL HG1 H 0.083 0.017 2 622 . 64 VAL HG2 H 0.647 0.031 2 623 . 64 VAL H H 8.652 0.006 1 624 . 64 VAL N N 120.152 0.07 1 625 . 65 LEU C C 174.177 0.3 1 626 . 65 LEU CA C 53.079 0.009 1 627 . 65 LEU CB C 44.877 0.009 1 628 . 65 LEU CD1 C 26.587 0.3 1 629 . 65 LEU CD2 C 23.317 0.3 1 630 . 65 LEU HA H 4.431 0.016 1 631 . 65 LEU HB2 H 1.916 0.02 2 632 . 65 LEU HB3 H 1.239 0.03 2 633 . 65 LEU HD1 H 0.843 0.003 2 634 . 65 LEU HD2 H 0.591 0.013 2 635 . 65 LEU HG H 1.159 0.008 1 636 . 65 LEU H H 8.216 0.003 1 637 . 65 LEU N N 131.593 0.109 1 638 . 66 VAL C C 174.913 0.3 1 639 . 66 VAL CA C 62.3 0.009 1 640 . 66 VAL CB C 32.026 0.009 1 641 . 66 VAL CG1 C 20.665 0.3 1 642 . 66 VAL CG2 C 23.736 0.3 1 643 . 66 VAL HA H 4.665 0.03 1 644 . 66 VAL HB H 2.173 0.005 1 645 . 66 VAL HG1 H 0.81 0.03 2 646 . 66 VAL HG2 H 0.862 0.019 2 647 . 66 VAL H H 8.85 0.004 1 648 . 66 VAL N N 127.038 0.049 1 649 . 67 GLU C C 177.285 0.3 1 650 . 67 GLU CA C 54.34 0.03 1 651 . 67 GLU CB C 32.1 0.3 1 652 . 67 GLU CG C 36.961 0.3 1 653 . 67 GLU HA H 4.626 0.013 1 654 . 67 GLU HB2 H 2.318 0.005 2 655 . 67 GLU HB3 H 1.722 0.007 2 656 . 67 GLU H H 9.549 0.002 1 657 . 67 GLU N N 127.457 0.055 1 658 . 68 GLY C C 172.444 0.3 1 659 . 68 GLY CA C 45.439 0.034 1 660 . 68 GLY HA2 H 4.322 0.017 2 661 . 68 GLY HA3 H 4.154 0.025 2 662 . 68 GLY H H 9.373 0.006 1 663 . 68 GLY N N 111.322 0.097 1 664 . 69 ASN C C 174.746 0.3 1 665 . 69 ASN CA C 53.435 0.064 1 666 . 69 ASN CB C 46.843 0.002 1 667 . 69 ASN HA H 5.695 0.007 1 668 . 69 ASN HB2 H 3.157 0.017 1 669 . 69 ASN HB3 H 3.157 0.017 1 670 . 69 ASN HD21 H 7.541 0.006 2 671 . 69 ASN HD22 H 5.874 0.013 2 672 . 69 ASN H H 8.207 0.004 1 673 . 69 ASN N N 119.383 0.073 1 674 . 69 ASN ND2 N 112.745 0.038 1 675 . 70 THR C C 174.209 0.3 1 676 . 70 THR CA C 60.936 0.109 1 677 . 70 THR CB C 71.082 0.043 1 678 . 70 THR CG2 C 21.5 0.3 1 679 . 70 THR HA H 4.254 0.03 1 680 . 70 THR HB H 4.938 0.008 1 681 . 70 THR HG2 H 0.933 0.014 1 682 . 70 THR H H 8.032 0.002 1 683 . 70 THR N N 111.214 0.074 1 684 . 71 ASP C C 179.455 0.3 1 685 . 71 ASP CA C 54.108 0.012 1 686 . 71 ASP CB C 42.886 0.045 1 687 . 71 ASP HA H 4.968 0.003 1 688 . 71 ASP HB2 H 3.027 0.016 1 689 . 71 ASP HB3 H 3.027 0.016 1 690 . 71 ASP H H 8.552 0.004 1 691 . 71 ASP N N 118.534 0.086 1 692 . 72 GLU C C 177.83 0.3 1 693 . 72 GLU CA C 57.46 0.165 1 694 . 72 GLU CB C 29.783 0.033 1 695 . 72 GLU CG C 34.431 0.3 1 696 . 72 GLU HA H 4.112 0.004 1 697 . 72 GLU HB2 H 2.462 0.006 2 698 . 72 GLU HB3 H 2.087 0.004 2 699 . 72 GLU H H 8.04 0.004 1 700 . 72 GLU N N 115.865 0.074 1 701 . 73 ARG C C 178.333 0.3 1 702 . 73 ARG CA C 59.643 0.096 1 703 . 73 ARG CB C 29.573 0.086 1 704 . 73 ARG HA H 4.216 0.014 1 705 . 73 ARG HB2 H 2.039 0.003 2 706 . 73 ARG HB3 H 1.909 0.003 2 707 . 73 ARG H H 8.235 0.006 1 708 . 73 ARG N N 123.049 0.052 1 709 . 74 GLY C C 173.116 0.3 1 710 . 74 GLY CA C 44.7 0.012 1 711 . 74 GLY HA2 H 4.457 0.002 2 712 . 74 GLY HA3 H 3.812 0.003 2 713 . 74 GLY H H 8.726 0.003 1 714 . 74 GLY N N 114.554 0.058 1 715 . 75 THR CA C 60.545 0.3 1 716 . 75 THR CB C 69.286 0.3 1 717 . 75 THR HB H 4.784 0.03 1 718 . 75 THR H H 8.073 0.003 1 719 . 75 THR N N 110.37 0.083 1 720 . 76 PRO C C 180.499 0.3 1 721 . 76 PRO CA C 66.388 0.3 1 722 . 76 PRO CB C 32.537 0.3 1 723 . 76 PRO CD C 51.437 0.3 1 724 . 76 PRO CG C 28.703 0.3 1 725 . 76 PRO HA H 4.521 0.03 1 726 . 76 PRO HB2 H 2.415 0.008 2 727 . 76 PRO HB3 H 1.935 0.03 2 728 . 76 PRO HD2 H 3.986 0.01 2 729 . 76 PRO HD3 H 3.947 0.03 2 730 . 76 PRO HG2 H 2.147 0.03 1 731 . 76 PRO HG3 H 2.147 0.03 1 732 . 77 GLU C C 179.476 0.3 1 733 . 77 GLU CA C 61.023 0.2 1 734 . 77 GLU CB C 29.471 0.035 1 735 . 77 GLU CG C 37.567 0.3 1 736 . 77 GLU HA H 3.973 0.011 1 737 . 77 GLU HB2 H 2.073 0.03 2 738 . 77 GLU HB3 H 2.025 0.009 2 739 . 77 GLU HG2 H 2.303 0.023 1 740 . 77 GLU HG3 H 2.303 0.023 1 741 . 77 GLU H H 9.072 0.003 1 742 . 77 GLU N N 117.582 0.063 1 743 . 78 TYR CA C 62.758 0.138 1 744 . 78 TYR CB C 39.893 0.012 1 745 . 78 TYR CD1 C 133.649 0.3 1 746 . 78 TYR CE1 C 118.643 0.3 1 747 . 78 TYR HA H 3.882 0.001 1 748 . 78 TYR HB2 H 3.079 0.03 1 749 . 78 TYR HB3 H 3.079 0.03 1 750 . 78 TYR HD1 H 6.864 0.017 1 751 . 78 TYR HD2 H 6.864 0.017 1 752 . 78 TYR HE1 H 6.633 0.03 1 753 . 78 TYR HE2 H 6.633 0.03 1 754 . 78 TYR H H 8.209 0.008 1 755 . 78 TYR N N 125.384 0.103 1 756 . 79 ASN C C 179.421 0.3 1 757 . 79 ASN CA C 56.272 0.03 1 758 . 79 ASN CB C 39.082 0.059 1 759 . 79 ASN HA H 4.808 0.006 1 760 . 79 ASN HB2 H 3.098 0.014 2 761 . 79 ASN HB3 H 2.653 0.005 2 762 . 79 ASN HD21 H 7.58 0.009 2 763 . 79 ASN HD22 H 6.7 0.013 2 764 . 79 ASN H H 8.445 0.008 1 765 . 79 ASN N N 118.124 0.059 1 766 . 79 ASN ND2 N 115.864 0.075 1 767 . 80 ILE C C 179.456 0.3 1 768 . 80 ILE CA C 64.648 0.192 1 769 . 80 ILE CB C 37.431 0.018 1 770 . 80 ILE CD1 C 11.381 0.3 1 771 . 80 ILE CG1 C 28.604 0.3 1 772 . 80 ILE CG2 C 17.406 0.3 1 773 . 80 ILE HA H 3.522 0.003 1 774 . 80 ILE HB H 2.008 0.011 1 775 . 80 ILE HD1 H 0.771 0.03 1 776 . 80 ILE HG12 H 1.633 0.01 2 777 . 80 ILE HG13 H 1.376 0.004 2 778 . 80 ILE HG2 H 0.868 0.011 1 779 . 80 ILE H H 8.69 0.002 1 780 . 80 ILE N N 125.883 0.073 1 781 . 81 ALA C C 179.426 0.3 1 782 . 81 ALA CA C 55.418 0.102 1 783 . 81 ALA CB C 17.985 0.089 1 784 . 81 ALA HA H 4.179 0.01 1 785 . 81 ALA HB H 1.284 0.007 1 786 . 81 ALA H H 6.91 0.005 1 787 . 81 ALA N N 124.285 0.058 1 788 . 82 LEU C C 178.854 0.3 1 789 . 82 LEU CA C 58.487 0.081 1 790 . 82 LEU CB C 41.708 0.15 1 791 . 82 LEU CD2 C 22.248 0.3 1 792 . 82 LEU CG C 28.192 0.3 1 793 . 82 LEU HA H 3.633 0.003 1 794 . 82 LEU HB2 H 1.731 0.004 1 795 . 82 LEU HB3 H 1.731 0.004 1 796 . 82 LEU HD2 H 0.748 0.03 2 797 . 82 LEU HG H 1.161 0.018 1 798 . 82 LEU H H 8.295 0.004 1 799 . 82 LEU N N 121.991 0.169 1 800 . 83 GLY C C 175.456 0.3 1 801 . 83 GLY CA C 47.275 0.009 1 802 . 83 GLY HA2 H 3.721 0.003 2 803 . 83 GLY HA3 H 3.195 0.015 2 804 . 83 GLY H H 8.86 0.003 1 805 . 83 GLY N N 107.559 0.077 1 806 . 84 GLN C C 177.019 0.3 1 807 . 84 GLN CA C 59.036 0.151 1 808 . 84 GLN CB C 28.584 0.054 1 809 . 84 GLN CG C 33.499 0.3 1 810 . 84 GLN HA H 3.688 0.003 1 811 . 84 GLN HB2 H 2.249 0.03 2 812 . 84 GLN HB3 H 2.176 0.03 2 813 . 84 GLN HE21 H 7.652 0.002 2 814 . 84 GLN HE22 H 6.479 0.002 2 815 . 84 GLN HG2 H 2.25 0.016 1 816 . 84 GLN HG3 H 2.25 0.016 1 817 . 84 GLN H H 7.635 0.003 1 818 . 84 GLN N N 122.584 0.133 1 819 . 84 GLN NE2 N 114.486 0.03 1 820 . 85 ARG C C 180.317 0.3 1 821 . 85 ARG CA C 60.831 0.117 1 822 . 85 ARG CB C 30.732 0.036 1 823 . 85 ARG CD C 44.245 0.3 1 824 . 85 ARG CG C 28.31 0.3 1 825 . 85 ARG HA H 3.903 0.013 1 826 . 85 ARG HB2 H 1.507 0.011 2 827 . 85 ARG HB3 H 0.762 0.026 2 828 . 85 ARG HG2 H 1.675 0.015 1 829 . 85 ARG HG3 H 1.675 0.015 1 830 . 85 ARG H H 8.096 0.003 1 831 . 85 ARG N N 119.757 0.09 1 832 . 86 ARG C C 176.655 0.3 1 833 . 86 ARG CA C 60.524 0.015 1 834 . 86 ARG CB C 30.491 0.09 1 835 . 86 ARG HA H 3.554 0.017 1 836 . 86 ARG HB2 H 1.693 0.007 1 837 . 86 ARG HB3 H 1.693 0.007 1 838 . 86 ARG HD2 H 2.447 0.03 1 839 . 86 ARG HD3 H 2.447 0.03 1 840 . 86 ARG HG2 H 1.232 0.03 1 841 . 86 ARG HG3 H 1.232 0.03 1 842 . 86 ARG H H 7.866 0.003 1 843 . 86 ARG N N 118.898 0.109 1 844 . 87 ALA C C 179.798 0.3 1 845 . 87 ALA CA C 55.587 0.131 1 846 . 87 ALA CB C 18.589 0.122 1 847 . 87 ALA HA H 3.914 0.011 1 848 . 87 ALA HB H 1.235 0.013 1 849 . 87 ALA H H 7.872 0.002 1 850 . 87 ALA N N 121.655 0.099 1 851 . 88 ASP C C 179.804 0.3 1 852 . 88 ASP CA C 58.032 0.01 1 853 . 88 ASP CB C 40.592 0.024 1 854 . 88 ASP HA H 4.46 0.006 1 855 . 88 ASP HB2 H 2.727 0.017 2 856 . 88 ASP HB3 H 2.591 0.004 2 857 . 88 ASP H H 9.179 0.002 1 858 . 88 ASP N N 118.141 0.067 1 859 . 89 ALA C C 181.216 0.3 1 860 . 89 ALA CA C 56.013 0.001 1 861 . 89 ALA CB C 19.667 0.049 1 862 . 89 ALA HA H 4.355 0.009 1 863 . 89 ALA HB H 1.908 0.01 1 864 . 89 ALA H H 8.227 0.002 1 865 . 89 ALA N N 126.787 0.126 1 866 . 90 VAL C C 177.21 0.3 1 867 . 90 VAL CA C 67.238 0.009 1 868 . 90 VAL CB C 32.297 0.009 1 869 . 90 VAL CG1 C 23.075 0.3 1 870 . 90 VAL CG2 C 23.602 0.3 1 871 . 90 VAL HA H 3.626 0.009 1 872 . 90 VAL HB H 2.285 0.009 1 873 . 90 VAL HG1 H 0.877 0.015 2 874 . 90 VAL HG2 H 1.017 0.011 2 875 . 90 VAL H H 7.393 0.008 1 876 . 90 VAL N N 119.827 0.079 1 877 . 91 LYS C C 177.52 0.3 1 878 . 91 LYS CA C 61.18 0.188 1 879 . 91 LYS CB C 33.087 0.062 1 880 . 91 LYS CD C 30.533 0.3 1 881 . 91 LYS CG C 25.671 0.3 1 882 . 91 LYS HA H 3.766 0.003 1 883 . 91 LYS HB2 H 1.951 0.002 1 884 . 91 LYS HB3 H 1.951 0.002 1 885 . 91 LYS HD2 H 1.622 0.034 2 886 . 91 LYS HD3 H 1.58 0.004 2 887 . 91 LYS HE2 H 2.941 0.032 1 888 . 91 LYS HE3 H 2.941 0.032 1 889 . 91 LYS HG2 H 1.393 0.016 1 890 . 91 LYS HG3 H 1.393 0.016 1 891 . 91 LYS H H 8.625 0.005 1 892 . 91 LYS N N 120.958 0.075 1 893 . 92 GLY C C 176.801 0.3 1 894 . 92 GLY CA C 47.355 0.004 1 895 . 92 GLY HA2 H 3.991 0.03 2 896 . 92 GLY HA3 H 3.932 0.03 2 897 . 92 GLY H H 8.921 0.005 1 898 . 92 GLY N N 105.443 0.065 1 899 . 93 TYR C C 179 0.3 1 900 . 93 TYR CA C 62.506 0.09 1 901 . 93 TYR CB C 39.465 0.021 1 902 . 93 TYR CD1 C 133.71 0.3 1 903 . 93 TYR CE1 C 118.658 0.3 1 904 . 93 TYR HA H 4.042 0.022 1 905 . 93 TYR HB2 H 3.282 0.015 2 906 . 93 TYR HB3 H 3.098 0.031 2 907 . 93 TYR HD1 H 6.902 0.011 1 908 . 93 TYR HD2 H 6.902 0.011 1 909 . 93 TYR HE1 H 6.872 0.015 1 910 . 93 TYR HE2 H 6.872 0.015 1 911 . 93 TYR H H 8.001 0.006 1 912 . 93 TYR N N 125.066 0.047 1 913 . 94 LEU C C 179.589 0.3 1 914 . 94 LEU CA C 58.837 0.1 1 915 . 94 LEU CB C 42.229 0.003 1 916 . 94 LEU CD1 C 24.502 0.3 1 917 . 94 LEU CD2 C 24.94 0.3 1 918 . 94 LEU CG C 27.067 0.3 1 919 . 94 LEU HA H 3.943 0.03 1 920 . 94 LEU HB2 H 2.123 0.012 1 921 . 94 LEU HB3 H 2.123 0.012 1 922 . 94 LEU HD1 H 0.683 0.003 2 923 . 94 LEU HD2 H 1.007 0.016 2 924 . 94 LEU HG H 0.698 0.03 1 925 . 94 LEU H H 8.228 0.004 1 926 . 94 LEU N N 119.361 0.063 1 927 . 95 ALA C C 182.47 0.3 1 928 . 95 ALA CA C 55.512 0.129 1 929 . 95 ALA CB C 18.544 0.148 1 930 . 95 ALA HA H 4.444 0.002 1 931 . 95 ALA HB H 1.442 0.012 1 932 . 95 ALA H H 9.06 0.005 1 933 . 95 ALA N N 123.731 0.107 1 934 . 96 GLY C C 175.398 0.3 1 935 . 96 GLY CA C 47.038 0.01 1 936 . 96 GLY HA2 H 3.922 0.006 1 937 . 96 GLY HA3 H 3.922 0.006 1 938 . 96 GLY H H 8.09 0.007 1 939 . 96 GLY N N 108.528 0.074 1 940 . 97 LYS C C 176.706 0.3 1 941 . 97 LYS CA C 54.161 0.034 1 942 . 97 LYS CB C 31.582 0.037 1 943 . 97 LYS CD C 27.684 0.3 1 944 . 97 LYS CE C 42.678 0.3 1 945 . 97 LYS CG C 24.41 0.3 1 946 . 97 LYS HA H 4.451 0.03 1 947 . 97 LYS HB2 H 2.082 0.005 2 948 . 97 LYS HB3 H 1.977 0.005 2 949 . 97 LYS HD2 H 1.474 0.001 1 950 . 97 LYS HD3 H 1.474 0.001 1 951 . 97 LYS HE2 H 3.076 0.03 2 952 . 97 LYS HE3 H 2.805 0.03 2 953 . 97 LYS HG2 H 1.382 0.003 1 954 . 97 LYS HG3 H 1.382 0.003 1 955 . 97 LYS H H 7.302 0.003 1 956 . 97 LYS N N 119.262 0.081 1 957 . 98 GLY C C 174.111 0.3 1 958 . 98 GLY CA C 45.941 0.053 1 959 . 98 GLY HA2 H 4.244 0.003 2 960 . 98 GLY HA3 H 3.678 0.002 2 961 . 98 GLY H H 7.86 0.002 1 962 . 98 GLY N N 107.844 0.08 1 963 . 99 VAL C C 176.102 0.3 1 964 . 99 VAL CA C 63.625 0.009 1 965 . 99 VAL CB C 32.262 0.009 1 966 . 99 VAL CG1 C 23.895 0.3 1 967 . 99 VAL CG2 C 23.575 0.3 1 968 . 99 VAL HA H 4.115 0.006 1 969 . 99 VAL HB H 1.51 0.002 1 970 . 99 VAL HG1 H 0.939 0.014 2 971 . 99 VAL HG2 H 0.903 0.03 2 972 . 99 VAL H H 7.513 0.006 1 973 . 99 VAL N N 121.595 0.133 1 974 . 100 ASP C C 176.915 0.3 1 975 . 100 ASP CA C 55.869 0.009 1 976 . 100 ASP CB C 43.68 0.009 1 977 . 100 ASP HA H 4.313 0.02 1 978 . 100 ASP HB2 H 2.72 0.002 2 979 . 100 ASP HB3 H 2.587 0.003 2 980 . 100 ASP H H 8.305 0.003 1 981 . 100 ASP N N 128.663 0.07 1 982 . 101 ALA C C 180.092 0.3 1 983 . 101 ALA CA C 56.04 0.008 1 984 . 101 ALA CB C 19.087 0.022 1 985 . 101 ALA HA H 3.883 0.005 1 986 . 101 ALA HB H 1.462 0.013 1 987 . 101 ALA H H 8.62 0.003 1 988 . 101 ALA N N 128.331 0.115 1 989 . 102 GLY C C 175.567 0.3 1 990 . 102 GLY CA C 46.786 0.066 1 991 . 102 GLY HA2 H 4.031 0.004 2 992 . 102 GLY HA3 H 3.788 0.002 2 993 . 102 GLY H H 8.915 0.008 1 994 . 102 GLY N N 105.46 0.073 1 995 . 103 LYS C C 174.142 0.3 1 996 . 103 LYS CA C 57.307 0.178 1 997 . 103 LYS CB C 34.412 0.034 1 998 . 103 LYS CD C 31.635 0.3 1 999 . 103 LYS CE C 42.821 0.3 1 1000 . 103 LYS CG C 25.872 0.3 1 1001 . 103 LYS HA H 4.345 0.004 1 1002 . 103 LYS HB2 H 1.712 0.026 2 1003 . 103 LYS HB3 H 1.415 0.03 2 1004 . 103 LYS HD2 H 2.018 0.159 1 1005 . 103 LYS HD3 H 2.018 0.159 1 1006 . 103 LYS HE2 H 3.208 0.03 1 1007 . 103 LYS HE3 H 3.208 0.03 1 1008 . 103 LYS HG2 H 1.684 0.006 2 1009 . 103 LYS HG3 H 1.459 0.02 2 1010 . 103 LYS H H 7.982 0.003 1 1011 . 103 LYS N N 119.25 0.087 1 1012 . 104 LEU C C 175.415 0.3 1 1013 . 104 LEU CA C 54.011 0.057 1 1014 . 104 LEU CB C 46.294 0.029 1 1015 . 104 LEU CD1 C 27.354 0.3 1 1016 . 104 LEU CD2 C 26.157 0.3 1 1017 . 104 LEU HA H 4.871 0.03 1 1018 . 104 LEU HB2 H 1.953 0.008 2 1019 . 104 LEU HB3 H 0.972 0.004 2 1020 . 104 LEU HD1 H 0.823 0.01 2 1021 . 104 LEU HD2 H 0.734 0.004 2 1022 . 104 LEU HG H 1.601 0.029 1 1023 . 104 LEU H H 7.254 0.003 1 1024 . 104 LEU N N 117.38 0.074 1 1025 . 105 GLY C C 173.198 0.3 1 1026 . 105 GLY CA C 44.909 0.02 1 1027 . 105 GLY HA2 H 4.627 0.01 2 1028 . 105 GLY HA3 H 3.783 0.01 2 1029 . 105 GLY H H 8.073 0.004 1 1030 . 105 GLY N N 110.295 0.052 1 1031 . 106 THR C C 173.634 0.3 1 1032 . 106 THR CA C 60.343 0.088 1 1033 . 106 THR CB C 74.194 0.141 1 1034 . 106 THR CG2 C 23.291 0.3 1 1035 . 106 THR HA H 5.562 0.005 1 1036 . 106 THR HB H 3.882 0.007 1 1037 . 106 THR HG2 H 1.083 0.016 1 1038 . 106 THR H H 8.366 0.002 1 1039 . 106 THR N N 109.637 0.081 1 1040 . 107 VAL C C 171.495 0.3 1 1041 . 107 VAL CA C 61.668 0.005 1 1042 . 107 VAL CB C 35.516 0.034 1 1043 . 107 VAL CG1 C 21.594 0.3 1 1044 . 107 VAL CG2 C 20.772 0.3 1 1045 . 107 VAL HA H 4.361 0.01 1 1046 . 107 VAL HB H 2.045 0.006 1 1047 . 107 VAL HG1 H 0.757 0.006 2 1048 . 107 VAL HG2 H 0.56 0.025 2 1049 . 107 VAL H H 8.599 0.007 1 1050 . 107 VAL N N 118.947 0.059 1 1051 . 108 SER C C 174.987 0.3 1 1052 . 108 SER CA C 55.06 0.147 1 1053 . 108 SER CB C 65.791 0.001 1 1054 . 108 SER HA H 4.782 0.01 1 1055 . 108 SER HB2 H 3.762 0.006 2 1056 . 108 SER HB3 H 3.148 0.003 2 1057 . 108 SER H H 8.098 0.005 1 1058 . 108 SER N N 117.55 0.106 1 1059 . 109 TYR C C 176.32 0.3 1 1060 . 109 TYR CA C 55.425 0.169 1 1061 . 109 TYR CB C 38.939 0.3 1 1062 . 109 TYR CD1 C 132.707 0.3 1 1063 . 109 TYR CE1 C 118.698 0.3 1 1064 . 109 TYR HA H 5.043 0.002 1 1065 . 109 TYR HB2 H 3.322 0.02 2 1066 . 109 TYR HB3 H 2.801 0.003 2 1067 . 109 TYR HD1 H 7.225 0.009 1 1068 . 109 TYR HD2 H 7.225 0.009 1 1069 . 109 TYR HE1 H 6.647 0.03 1 1070 . 109 TYR HE2 H 6.647 0.03 1 1071 . 109 TYR H H 8.549 0.005 1 1072 . 109 TYR N N 125.103 0.05 1 1073 . 110 GLY C C 175.601 0.3 1 1074 . 110 GLY CA C 47.253 0.009 1 1075 . 110 GLY HA2 H 4.238 0.003 2 1076 . 110 GLY HA3 H 3.404 0.008 2 1077 . 110 GLY H H 7.902 0.004 1 1078 . 110 GLY N N 106.671 0.054 1 1079 . 111 GLU CA C 56.238 0.013 1 1080 . 111 GLU CB C 32.008 0.033 1 1081 . 111 GLU CG C 35.279 0.3 1 1082 . 111 GLU HA H 4.707 0.087 1 1083 . 111 GLU HB2 H 1.925 0.009 2 1084 . 111 GLU HB3 H 1.642 0.012 2 1085 . 111 GLU HG2 H 2.147 0.013 1 1086 . 111 GLU HG3 H 2.147 0.013 1 1087 . 111 GLU H H 9.585 0.002 1 1088 . 111 GLU N N 129.811 0.043 1 1089 . 112 GLU C C 175.779 0.3 1 1090 . 112 GLU CA C 59.81 0.005 1 1091 . 112 GLU CB C 31.983 0.038 1 1092 . 112 GLU CG C 37.356 0.3 1 1093 . 112 GLU HA H 4.074 0.002 1 1094 . 112 GLU HB2 H 2.305 0.003 2 1095 . 112 GLU HB3 H 2.242 0.03 2 1096 . 112 GLU HG2 H 2.503 0.002 2 1097 . 112 GLU HG3 H 2.373 0.011 2 1098 . 112 GLU H H 8.289 0.004 1 1099 . 112 GLU N N 120.431 0.076 1 1100 . 113 LYS CA C 53.838 0.3 1 1101 . 113 LYS CB C 33.73 0.3 1 1102 . 113 LYS CD C 29.819 0.016 1 1103 . 113 LYS CE C 41.977 0.3 1 1104 . 113 LYS HA H 4.781 0.01 1 1105 . 113 LYS HD2 H 1.143 0.007 2 1106 . 113 LYS HD3 H 0.864 0.004 2 1107 . 113 LYS HE2 H 2.432 0.03 2 1108 . 113 LYS HE3 H 2.357 0.008 2 1109 . 113 LYS H H 9.396 0.005 1 1110 . 113 LYS N N 121.084 0.128 1 1111 . 114 PRO C C 177.502 0.3 1 1112 . 114 PRO CA C 64.005 0.067 1 1113 . 114 PRO CB C 32.067 0.02 1 1114 . 114 PRO CD C 50.985 0.3 1 1115 . 114 PRO CG C 27.934 0.3 1 1116 . 114 PRO HA H 4.648 0.008 1 1117 . 114 PRO HB2 H 2.392 0.03 1 1118 . 114 PRO HB3 H 2.392 0.03 1 1119 . 114 PRO HD2 H 3.614 0.005 2 1120 . 114 PRO HD3 H 3.418 0.004 2 1121 . 114 PRO HG2 H 2.021 0.01 2 1122 . 114 PRO HG3 H 1.879 0.008 2 1123 . 115 ALA C C 178.515 0.3 1 1124 . 115 ALA CA C 54.578 0.045 1 1125 . 115 ALA CB C 19.775 0.079 1 1126 . 115 ALA HA H 4.233 0.003 1 1127 . 115 ALA HB H 1.448 0.011 1 1128 . 115 ALA H H 7.744 0.004 1 1129 . 115 ALA N N 126.733 0.115 1 1130 . 116 VAL C C 175 0.3 1 1131 . 116 VAL CA C 61.718 0.009 1 1132 . 116 VAL CB C 35.767 0.009 1 1133 . 116 VAL CG1 C 22.107 0.3 1 1134 . 116 VAL HA H 4.195 0.03 1 1135 . 116 VAL HB H 1.941 0.003 1 1136 . 116 VAL HG1 H 0.895 0.021 2 1137 . 116 VAL HG2 H 0.886 0.03 2 1138 . 116 VAL H H 8.79 0.007 1 1139 . 116 VAL N N 118.059 0.058 1 1140 . 117 LEU C C 176.307 0.3 1 1141 . 117 LEU CA C 55.067 0.087 1 1142 . 117 LEU CB C 41.716 0.003 1 1143 . 117 LEU CD1 C 25.494 0.3 1 1144 . 117 LEU CD2 C 23.871 0.3 1 1145 . 117 LEU CG C 28.04 0.3 1 1146 . 117 LEU HA H 4.385 0.003 1 1147 . 117 LEU HB2 H 1.577 0.004 1 1148 . 117 LEU HB3 H 1.577 0.004 1 1149 . 117 LEU HD1 H 0.876 0.03 2 1150 . 117 LEU HD2 H 0.866 0.03 2 1151 . 117 LEU HG H 1.614 0.03 1 1152 . 117 LEU H H 8.595 0.005 1 1153 . 117 LEU N N 127.763 0.059 1 1154 . 118 GLY C C 172.371 0.3 1 1155 . 118 GLY CA C 44.544 0.015 1 1156 . 118 GLY HA2 H 4.056 0.008 2 1157 . 118 GLY HA3 H 3.617 0.008 2 1158 . 118 GLY H H 7.665 0.003 1 1159 . 118 GLY N N 108.964 0.061 1 1160 . 119 HIS C C 172.276 0.3 1 1161 . 119 HIS CA C 54.552 0.005 1 1162 . 119 HIS CB C 29.497 0.067 1 1163 . 119 HIS CD2 C 122.419 0.3 1 1164 . 119 HIS CE1 C 137.83 0.3 1 1165 . 119 HIS HA H 4.993 0.003 1 1166 . 119 HIS HB2 H 3.415 0.003 2 1167 . 119 HIS HB3 H 2.994 0.003 2 1168 . 119 HIS HD2 H 7.154 0.03 1 1169 . 119 HIS HE1 H 8.329 0.03 1 1170 . 119 HIS H H 8.482 0.007 1 1171 . 119 HIS N N 117.265 0.058 1 1172 . 120 ASP C C 174.473 0.3 1 1173 . 120 ASP CA C 52.198 0.068 1 1174 . 120 ASP CB C 43.648 0.045 1 1175 . 120 ASP HA H 4.488 0.03 1 1176 . 120 ASP HB2 H 2.906 0.023 2 1177 . 120 ASP HB3 H 2.611 0.008 2 1178 . 120 ASP H H 6.662 0.004 1 1179 . 120 ASP N N 116.459 0.06 1 1180 . 121 GLU C C 177.861 0.3 1 1181 . 121 GLU CA C 58.977 0.161 1 1182 . 121 GLU CB C 29.661 0.104 1 1183 . 121 GLU CG C 35.808 0.3 1 1184 . 121 GLU HA H 4.417 0.036 1 1185 . 121 GLU HB2 H 2.122 0.002 2 1186 . 121 GLU HB3 H 1.972 0.002 2 1187 . 121 GLU HG2 H 2.454 0.002 1 1188 . 121 GLU HG3 H 2.454 0.002 1 1189 . 121 GLU H H 8.538 0.003 1 1190 . 121 GLU N N 119.334 0.095 1 1191 . 122 ALA C C 179.962 0.3 1 1192 . 122 ALA CA C 56.044 0.019 1 1193 . 122 ALA CB C 18.229 0.046 1 1194 . 122 ALA HA H 4.024 0.002 1 1195 . 122 ALA HB H 1.351 0.003 1 1196 . 122 ALA H H 8.104 0.003 1 1197 . 122 ALA N N 123.831 0.064 1 1198 . 123 ALA C C 179.147 0.3 1 1199 . 123 ALA CA C 55.082 0.064 1 1200 . 123 ALA CB C 18.674 0.038 1 1201 . 123 ALA HA H 3.991 0.016 1 1202 . 123 ALA HB H 1.087 0.011 1 1203 . 123 ALA H H 7.414 0.006 1 1204 . 123 ALA N N 121.034 0.193 1 1205 . 124 TYR C C 179.826 0.3 1 1206 . 124 TYR CA C 58.732 0.036 1 1207 . 124 TYR CB C 36.691 0.021 1 1208 . 124 TYR CD1 C 133.816 0.3 1 1209 . 124 TYR CE1 C 118.498 0.3 1 1210 . 124 TYR HA H 4.498 0.03 1 1211 . 124 TYR HB2 H 3.668 0.002 2 1212 . 124 TYR HB3 H 3.16 0.003 2 1213 . 124 TYR HD1 H 6.959 0.018 1 1214 . 124 TYR HD2 H 6.959 0.018 1 1215 . 124 TYR HE1 H 6.743 0.03 1 1216 . 124 TYR HE2 H 6.743 0.03 1 1217 . 124 TYR H H 8.561 0.003 1 1218 . 124 TYR N N 116.162 0.052 1 1219 . 125 SER C C 176.93 0.3 1 1220 . 125 SER CA C 61.965 0.092 1 1221 . 125 SER CB C 63.445 0.124 1 1222 . 125 SER HA H 4.158 0.003 1 1223 . 125 SER HB2 H 4.174 0.03 2 1224 . 125 SER HB3 H 3.893 0.003 2 1225 . 125 SER H H 8.885 0.004 1 1226 . 125 SER N N 113.24 0.081 1 1227 . 126 LYS C C 176.548 0.3 1 1228 . 126 LYS CA C 56.473 0.009 1 1229 . 126 LYS CB C 32.859 0.009 1 1230 . 126 LYS CD C 28.892 0.3 1 1231 . 126 LYS CE C 43.075 0.3 1 1232 . 126 LYS CG C 25.392 0.3 1 1233 . 126 LYS HA H 4.386 0.018 1 1234 . 126 LYS HB2 H 2.037 0.002 2 1235 . 126 LYS HB3 H 1.889 0.001 2 1236 . 126 LYS HD2 H 1.51 0.03 1 1237 . 126 LYS HD3 H 1.51 0.03 1 1238 . 126 LYS HE2 H 2.89 0.03 1 1239 . 126 LYS HE3 H 2.89 0.03 1 1240 . 126 LYS HG2 H 1.502 0.003 1 1241 . 126 LYS HG3 H 1.502 0.003 1 1242 . 126 LYS H H 7.131 0.003 1 1243 . 126 LYS N N 119.729 0.071 1 1244 . 127 ASN C C 176.661 0.3 1 1245 . 127 ASN CA C 53.879 0.009 1 1246 . 127 ASN CB C 39.264 0.009 1 1247 . 127 ASN HA H 5.166 0.004 1 1248 . 127 ASN HB2 H 3.028 0.017 2 1249 . 127 ASN HB3 H 2.818 0.024 2 1250 . 127 ASN HD21 H 7.891 0.006 2 1251 . 127 ASN HD22 H 7.6 0.006 2 1252 . 127 ASN H H 7.787 0.004 1 1253 . 127 ASN N N 116.955 0.066 1 1254 . 127 ASN ND2 N 112.418 0.063 1 1255 . 128 ARG C C 173.239 0.3 1 1256 . 128 ARG CA C 56.926 0.083 1 1257 . 128 ARG CB C 32.63 0.001 1 1258 . 128 ARG CG C 28.906 0.3 1 1259 . 128 ARG HA H 4.234 0.014 1 1260 . 128 ARG HB2 H 2.773 0.003 2 1261 . 128 ARG HB3 H 1.578 0.009 2 1262 . 128 ARG HG2 H 2.317 0.001 1 1263 . 128 ARG HG3 H 2.317 0.001 1 1264 . 128 ARG H H 7.133 0.003 1 1265 . 128 ARG N N 120.351 0.138 1 1266 . 129 ARG C C 173.611 0.3 1 1267 . 129 ARG CA C 54.732 0.032 1 1268 . 129 ARG CB C 33.777 0.007 1 1269 . 129 ARG CD C 43.849 0.3 1 1270 . 129 ARG CG C 27.599 0.3 1 1271 . 129 ARG HA H 5.9 0.01 1 1272 . 129 ARG HB2 H 1.675 0.014 2 1273 . 129 ARG HB3 H 1.216 0.03 2 1274 . 129 ARG HD2 H 3.622 0.004 2 1275 . 129 ARG HD3 H 2.917 0.017 2 1276 . 129 ARG HE H 7.351 0.003 4 1277 . 129 ARG HG2 H 1.689 0.009 2 1278 . 129 ARG HG3 H 1.254 0.012 2 1279 . 129 ARG H H 7.361 0.007 1 1280 . 129 ARG N N 120.914 0.037 1 1281 . 129 ARG NE N 110.784 0.029 1 1282 . 130 ALA C C 174.764 0.3 1 1283 . 130 ALA CA C 50.584 0.032 1 1284 . 130 ALA CB C 22.34 0.105 1 1285 . 130 ALA HA H 5.9 0.03 1 1286 . 130 ALA HB H 1.151 0.005 1 1287 . 130 ALA H H 9.325 0.003 1 1288 . 130 ALA N N 124.591 0.07 1 1289 . 131 VAL C C 174.629 0.3 1 1290 . 131 VAL CA C 61.588 0.009 1 1291 . 131 VAL CB C 35.671 0.009 1 1292 . 131 VAL CG1 C 22.823 0.3 1 1293 . 131 VAL CG2 C 21.629 0.3 1 1294 . 131 VAL HA H 4.564 0.014 1 1295 . 131 VAL HB H 2.248 0.013 1 1296 . 131 VAL HG1 H 0.922 0.019 2 1297 . 131 VAL HG2 H 0.847 0.03 2 1298 . 131 VAL H H 8.948 0.004 1 1299 . 131 VAL N N 123.89 0.158 1 1300 . 132 LEU C C 172.817 0.3 1 1301 . 132 LEU CA C 56.962 0.03 1 1302 . 132 LEU CB C 40.954 0.003 1 1303 . 132 LEU CD1 C 24.912 0.3 1 1304 . 132 LEU CD2 C 26.697 0.3 1 1305 . 132 LEU CG C 30.166 0.3 1 1306 . 132 LEU HA H 4.105 0.003 1 1307 . 132 LEU HB2 H 1.464 0.002 1 1308 . 132 LEU HB3 H 1.464 0.002 1 1309 . 132 LEU HD1 H 0.3 0.021 2 1310 . 132 LEU HD2 H 0.251 0.03 2 1311 . 132 LEU HG H 1.171 0.002 1 1312 . 132 LEU H H 9.076 0.003 1 1313 . 132 LEU N N 128.472 0.062 1 1314 . 133 ALA C C 176.087 0.3 1 1315 . 133 ALA CA C 52.399 0.008 1 1316 . 133 ALA CB C 19.311 0.212 1 1317 . 133 ALA HA H 4.579 0.018 1 1318 . 133 ALA HB H 1.382 0.011 1 1319 . 133 ALA H H 8.783 0.003 1 1320 . 133 ALA N N 129.592 0.1 1 1321 . 134 TYR CA C 61.564 0.3 1 1322 . 134 TYR CB C 41.265 0.3 1 1323 . 134 TYR CD1 C 134.186 0.3 1 1324 . 134 TYR CE1 C 118.463 0.3 1 1325 . 134 TYR HA H 4.521 0.003 1 1326 . 134 TYR HB2 H 3.226 0.03 2 1327 . 134 TYR HB3 H 2.655 0.03 2 1328 . 134 TYR HD1 H 7.385 0.001 1 1329 . 134 TYR HD2 H 7.385 0.001 1 1330 . 134 TYR HE1 H 6.766 0.006 1 1331 . 134 TYR HE2 H 6.766 0.006 1 1332 . 134 TYR H H 8.226 0.004 1 1333 . 134 TYR N N 131.532 0.102 1 stop_ save_