data_17104 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; YP_001336205.1 ; _BMRB_accession_number 17104 _BMRB_flat_file_name bmr17104.str _Entry_type original _Submission_date 2010-08-05 _Accession_date 2010-08-05 _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 Wahab Atia-tul . . 2 Serrano Pedro . . 3 Geralt Michael . . 4 Wilson Ian . . 5 Wuthrich Kurt . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 491 "13C chemical shifts" 299 "15N chemical shifts" 87 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-08-18 original author . stop_ _Original_release_date 2010-08-18 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structure of the Klebsiella pneumoniae protein YP_001336205' _Citation_status 'in preparation' _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 Wahab Atia-tul . . 2 Serrano Pedro . . 3 Geralt Michael . . 4 Wuthrich Kurt . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name YP_001336205 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label YP_001336205.1 $YP_001336205.1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_YP_001336205.1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common YP_001336205.1 _Molecular_mass 9498.662 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 83 _Mol_residue_sequence ; GAAGIDQYALKEFTADFTQF HIGDTVPAMYLTPEYNIKQW QQRNLPAPDAGSHWTYMGGN YVLITDTEGKILKVYDGEIF YHR ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ALA 3 ALA 4 GLY 5 ILE 6 ASP 7 GLN 8 TYR 9 ALA 10 LEU 11 LYS 12 GLU 13 PHE 14 THR 15 ALA 16 ASP 17 PHE 18 THR 19 GLN 20 PHE 21 HIS 22 ILE 23 GLY 24 ASP 25 THR 26 VAL 27 PRO 28 ALA 29 MET 30 TYR 31 LEU 32 THR 33 PRO 34 GLU 35 TYR 36 ASN 37 ILE 38 LYS 39 GLN 40 TRP 41 GLN 42 GLN 43 ARG 44 ASN 45 LEU 46 PRO 47 ALA 48 PRO 49 ASP 50 ALA 51 GLY 52 SER 53 HIS 54 TRP 55 THR 56 TYR 57 MET 58 GLY 59 GLY 60 ASN 61 TYR 62 VAL 63 LEU 64 ILE 65 THR 66 ASP 67 THR 68 GLU 69 GLY 70 LYS 71 ILE 72 LEU 73 LYS 74 VAL 75 TYR 76 ASP 77 GLY 78 GLU 79 ILE 80 PHE 81 TYR 82 HIS 83 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-30 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2L1S Yp_001336205.1 100.00 83 100.00 100.00 2.60e-54 DBJ BAH64351 "hypothetical protein KP1_3780 [Klebsiella pneumoniae subsp. pneumoniae NTUH-K2044]" 98.80 114 100.00 100.00 5.23e-54 DBJ BAS34384 "hypothetical protein KPYH43_c1524 [Klebsiella pneumoniae]" 98.80 105 100.00 100.00 4.80e-54 EMBL CCI75772 "yohN [Klebsiella pneumoniae subsp. rhinoscleromatis SB3432]" 98.80 105 100.00 100.00 4.80e-54 EMBL CCM83848 "FIG00731424: hypothetical protein [Klebsiella pneumoniae subsp. pneumoniae ST258-K26BO]" 98.80 105 100.00 100.00 4.80e-54 EMBL CCM88948 "FIG00731424: hypothetical protein [Klebsiella pneumoniae subsp. pneumoniae ST258-K28BO]" 98.80 105 100.00 100.00 4.80e-54 EMBL CCM96984 "FIG00731424: hypothetical protein [Klebsiella pneumoniae subsp. pneumoniae ST512-K30BO]" 98.80 105 100.00 100.00 4.80e-54 EMBL CCN30640 "conserved hypothetical protein [Klebsiella pneumoniae subsp. pneumoniae Ecl8]" 98.80 105 100.00 100.00 4.80e-54 GB ABR77975 "hypothetical protein KPN_02557 [Klebsiella pneumoniae subsp. pneumoniae MGH 78578]" 98.80 105 100.00 100.00 4.80e-54 GB ACI08127 "conserved hypothetical protein [Klebsiella pneumoniae 342]" 98.80 105 100.00 100.00 4.80e-54 GB ADC57433 "conserved hypothetical protein [Klebsiella variicola At-22]" 98.80 105 100.00 100.00 4.80e-54 GB AEJ99058 "hypothetical protein KPN2242_15840 [Klebsiella pneumoniae KCTC 2242]" 98.80 105 100.00 100.00 4.80e-54 GB AEW62316 "hypothetical protein KPHS_36180 [Klebsiella pneumoniae subsp. pneumoniae HS11286]" 98.80 105 100.00 100.00 4.80e-54 REF WP_002912749 "MULTISPECIES: nickel/cobalt homeostasis protein RcnB [Enterobacteriaceae]" 98.80 105 100.00 100.00 4.80e-54 REF WP_004201590 "MULTISPECIES: hypothetical protein [Enterobacteriaceae]" 98.80 105 98.78 98.78 6.55e-53 REF WP_016946916 "nickel/cobalt homeostasis protein RcnB [Klebsiella pneumoniae]" 98.80 105 98.78 100.00 1.09e-53 REF WP_017899344 "MULTISPECIES: nickel/cobalt homeostasis protein RcnB [Enterobacteriaceae]" 98.80 105 97.56 98.78 1.60e-52 REF WP_025713092 "hypothetical protein [Klebsiella sp. 10982]" 98.80 105 98.78 98.78 4.02e-53 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $YP_001336205.1 enterobacteria 573 bacteria . Klebsiella pneumoniae 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 $YP_001336205.1 'recombinant technology' . Escherichia coli BL21(DE3) pSpeedET 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 $YP_001336205.1 1.4 mM '[U-98% 13C; U-98% 15N]' 'sodium phosphate buffer' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 0.005 mM 'natural abundance' D2O 5 % '[U-99% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_UNIO _Saveframe_category software _Name UNIO _Version 2.0.0 loop_ _Vendor _Address _Electronic_address 'Torsten Herrmann' 'Centre Europeen de RMN a Tres Hauts Champs, Universite de Lyon/FRE 3008 CNRS/ENS lyon, 5 rue de la Doua, 69100 Villeurbanne, France' torsten.hermann@ens-lyon.fr stop_ loop_ _Task 'chemical shift assignment' 'peak picking' 'structure calculation' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' ; Institute of Biophysical Chemistry, Goethe-University Frankfurt am Main, Max-von-Laue-Str.9 60438 Frankfurt am Main Germany ; guentert@em.uni-frankfurt.de stop_ loop_ _Task 'Structure calculation' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . e stop_ loop_ _Task 'data collection' processing stop_ _Details . save_ save_MOLMOL _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'analysis and display of molecule' stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 1.8.4_linux loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . e stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_15N-1H_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N-1H HSQC' _Sample_label $sample_1 save_ save_4D_APSY-HACANH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '4D APSY-HACANH' _Sample_label $sample_1 save_ save_5D_APSY-HACACONH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '5D APSY-HACACONH' _Sample_label $sample_1 save_ save_5D_APSY-CBCACONH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '5D APSY-CBCACONH' _Sample_label $sample_1 save_ save_15N-resolved_[1H,1H]-NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-resolved [1H,1H]-NOESY' _Sample_label $sample_1 save_ save_13C(aliphatic)-resolved_[1H,1H]-NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '13C(aliphatic)-resolved [1H,1H]-NOESY' _Sample_label $sample_1 save_ save_13C(aromatic)-resolved_[1H,1H]-NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '13C(aromatic)-resolved [1H,1H]-NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '20 mM sodium phosphate buffer, 50 mM NaCl, pH 6.0, 5% D2O, 0.005 mM NaN3, 298 K' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.11 . M pH 6.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $UNIO stop_ loop_ _Experiment_label '2D 15N-1H HSQC' '4D APSY-HACANH' '5D APSY-HACACONH' '5D APSY-CBCACONH' '15N-resolved [1H,1H]-NOESY' '13C(aliphatic)-resolved [1H,1H]-NOESY' '13C(aromatic)-resolved [1H,1H]-NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name YP_001336205.1 _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 1 GLY HA2 H 3.782 0.014 2 2 1 1 GLY HA3 H 3.782 0.014 2 3 1 1 GLY CA C 43.366 0.18 1 4 2 2 ALA HA H 4.300 0.014 1 5 2 2 ALA HB H 1.309 0.014 1 6 2 2 ALA CA C 52.460 0.18 1 7 2 2 ALA CB C 19.449 0.18 1 8 3 3 ALA H H 8.413 0.014 1 9 3 3 ALA HA H 4.339 0.014 1 10 3 3 ALA HB H 1.360 0.014 1 11 3 3 ALA CA C 52.424 0.18 1 12 3 3 ALA CB C 19.635 0.18 1 13 3 3 ALA N N 123.639 0.12 1 14 4 4 GLY H H 8.405 0.014 1 15 4 4 GLY HA2 H 4.012 0.014 2 16 4 4 GLY HA3 H 4.012 0.014 2 17 4 4 GLY CA C 45.640 0.18 1 18 4 4 GLY N N 108.502 0.12 1 19 5 5 ILE H H 8.048 0.014 1 20 5 5 ILE HA H 4.281 0.014 1 21 5 5 ILE HB H 2.029 0.014 1 22 5 5 ILE HD1 H 0.590 0.014 1 23 5 5 ILE HG12 H 1.333 0.014 2 24 5 5 ILE HG13 H 1.123 0.014 2 25 5 5 ILE HG2 H 0.816 0.014 1 26 5 5 ILE CA C 62.915 0.18 1 27 5 5 ILE CB C 38.592 0.18 1 28 5 5 ILE CD1 C 13.738 0.18 1 29 5 5 ILE CG1 C 26.218 0.18 1 30 5 5 ILE CG2 C 18.111 0.18 1 31 5 5 ILE N N 114.402 0.12 1 32 6 6 ASP H H 8.285 0.014 1 33 6 6 ASP HA H 4.612 0.014 1 34 6 6 ASP HB2 H 2.661 0.014 2 35 6 6 ASP HB3 H 2.710 0.014 2 36 6 6 ASP CA C 57.008 0.18 1 37 6 6 ASP CB C 39.979 0.18 1 38 6 6 ASP N N 121.512 0.12 1 39 7 7 GLN H H 8.136 0.014 1 40 7 7 GLN HA H 4.093 0.014 1 41 7 7 GLN HB2 H 1.827 0.014 2 42 7 7 GLN HB3 H 1.609 0.014 2 43 7 7 GLN HE21 H 6.699 0.014 2 44 7 7 GLN HE22 H 7.190 0.014 2 45 7 7 GLN HG2 H 1.600 0.014 2 46 7 7 GLN HG3 H 1.149 0.014 2 47 7 7 GLN CA C 57.538 0.18 1 48 7 7 GLN CB C 28.200 0.18 1 49 7 7 GLN CG C 32.433 0.18 1 50 7 7 GLN N N 118.427 0.12 1 51 7 7 GLN NE2 N 111.896 0.12 1 52 8 8 TYR H H 7.951 0.014 1 53 8 8 TYR HA H 4.801 0.014 1 54 8 8 TYR HB2 H 3.141 0.014 2 55 8 8 TYR HB3 H 3.789 0.014 2 56 8 8 TYR HD1 H 7.143 0.014 3 57 8 8 TYR HD2 H 7.143 0.014 3 58 8 8 TYR HE1 H 6.622 0.014 3 59 8 8 TYR HE2 H 6.622 0.014 3 60 8 8 TYR CA C 57.364 0.18 1 61 8 8 TYR CB C 39.111 0.18 1 62 8 8 TYR CD1 C 132.893 0.18 3 63 8 8 TYR CD2 C 132.893 0.18 3 64 8 8 TYR CE1 C 118.370 0.18 3 65 8 8 TYR CE2 C 118.370 0.18 3 66 8 8 TYR N N 117.688 0.12 1 67 9 9 ALA H H 7.566 0.014 1 68 9 9 ALA HA H 4.297 0.014 1 69 9 9 ALA HB H 1.363 0.014 1 70 9 9 ALA CA C 53.135 0.18 1 71 9 9 ALA CB C 19.315 0.18 1 72 9 9 ALA N N 123.667 0.12 1 73 10 10 LEU H H 8.083 0.014 1 74 10 10 LEU HA H 4.816 0.014 1 75 10 10 LEU HB2 H 1.276 0.014 2 76 10 10 LEU HB3 H 1.598 0.014 2 77 10 10 LEU HD1 H 0.876 0.014 1 78 10 10 LEU HD2 H 1.042 0.014 1 79 10 10 LEU HG H 1.732 0.014 1 80 10 10 LEU CA C 53.291 0.18 1 81 10 10 LEU CB C 46.284 0.18 1 82 10 10 LEU CD1 C 26.044 0.18 2 83 10 10 LEU CD2 C 23.142 0.18 2 84 10 10 LEU CG C 26.676 0.18 1 85 10 10 LEU N N 122.507 0.12 1 86 11 11 LYS H H 8.860 0.014 1 87 11 11 LYS HA H 4.500 0.014 1 88 11 11 LYS HB2 H 1.948 0.014 2 89 11 11 LYS HB3 H 1.719 0.014 2 90 11 11 LYS HD2 H 1.644 0.014 2 91 11 11 LYS HD3 H 1.526 0.014 2 92 11 11 LYS HE2 H 2.936 0.014 2 93 11 11 LYS HE3 H 2.936 0.014 2 94 11 11 LYS HG2 H 1.442 0.014 2 95 11 11 LYS HG3 H 1.374 0.014 2 96 11 11 LYS CA C 55.661 0.18 1 97 11 11 LYS CB C 33.919 0.18 1 98 11 11 LYS CD C 29.174 0.18 1 99 11 11 LYS CE C 42.147 0.18 1 100 11 11 LYS CG C 25.223 0.18 1 101 11 11 LYS N N 116.894 0.12 1 102 12 12 GLU H H 7.505 0.014 1 103 12 12 GLU HA H 5.146 0.014 1 104 12 12 GLU HB2 H 1.962 0.014 2 105 12 12 GLU HB3 H 1.737 0.014 2 106 12 12 GLU HG2 H 1.827 0.014 2 107 12 12 GLU HG3 H 1.995 0.014 2 108 12 12 GLU CA C 54.195 0.18 1 109 12 12 GLU CB C 32.891 0.18 1 110 12 12 GLU CG C 34.639 0.18 1 111 12 12 GLU N N 115.335 0.12 1 112 13 13 PHE H H 8.374 0.014 1 113 13 13 PHE HA H 4.833 0.014 1 114 13 13 PHE HB2 H 2.946 0.014 2 115 13 13 PHE HB3 H 3.053 0.014 2 116 13 13 PHE HD1 H 6.645 0.014 3 117 13 13 PHE HD2 H 6.645 0.014 3 118 13 13 PHE HE1 H 6.596 0.014 3 119 13 13 PHE HE2 H 6.596 0.014 3 120 13 13 PHE CA C 56.750 0.18 1 121 13 13 PHE CB C 39.511 0.18 1 122 13 13 PHE CD1 C 132.098 0.18 3 123 13 13 PHE CD2 C 132.098 0.18 3 124 13 13 PHE CE1 C 130.857 0.18 3 125 13 13 PHE CE2 C 130.857 0.18 3 126 13 13 PHE CZ C 130.561 0.18 1 127 13 13 PHE N N 116.356 0.12 1 128 14 14 THR H H 8.664 0.014 1 129 14 14 THR HA H 5.085 0.014 1 130 14 14 THR HB H 3.740 0.014 1 131 14 14 THR HG2 H 0.863 0.014 1 132 14 14 THR CA C 60.890 0.18 1 133 14 14 THR CB C 70.624 0.18 1 134 14 14 THR CG2 C 21.165 0.18 1 135 14 14 THR N N 116.189 0.12 1 136 15 15 ALA H H 8.881 0.014 1 137 15 15 ALA HA H 4.510 0.014 1 138 15 15 ALA HB H 1.213 0.014 1 139 15 15 ALA CA C 51.890 0.18 1 140 15 15 ALA CB C 21.486 0.18 1 141 15 15 ALA N N 126.925 0.12 1 142 16 16 ASP H H 9.232 0.014 1 143 16 16 ASP HA H 3.955 0.014 1 144 16 16 ASP HB2 H 2.811 0.014 2 145 16 16 ASP HB3 H 2.770 0.014 2 146 16 16 ASP CA C 55.727 0.18 1 147 16 16 ASP CB C 39.177 0.18 1 148 16 16 ASP N N 123.296 0.12 1 149 17 17 PHE H H 8.412 0.014 1 150 17 17 PHE HA H 3.836 0.014 1 151 17 17 PHE HB2 H 3.299 0.014 2 152 17 17 PHE HB3 H 3.198 0.014 2 153 17 17 PHE HD1 H 7.126 0.014 3 154 17 17 PHE HD2 H 7.310 0.014 3 155 17 17 PHE HZ H 7.247 0.014 1 156 17 17 PHE CA C 59.747 0.18 1 157 17 17 PHE CB C 36.553 0.18 1 158 17 17 PHE CD1 C 131.714 0.18 3 159 17 17 PHE CD2 C 131.761 0.18 3 160 17 17 PHE CZ C 129.497 0.18 1 161 17 17 PHE N N 110.216 0.12 1 162 18 18 THR H H 7.867 0.014 1 163 18 18 THR HA H 4.213 0.014 1 164 18 18 THR HB H 3.881 0.014 1 165 18 18 THR HG2 H 0.404 0.014 1 166 18 18 THR CA C 61.853 0.18 1 167 18 18 THR CB C 70.998 0.18 1 168 18 18 THR CG2 C 20.715 0.18 1 169 18 18 THR N N 117.575 0.12 1 170 19 19 GLN H H 8.115 0.014 1 171 19 19 GLN HA H 4.376 0.014 1 172 19 19 GLN HB2 H 1.658 0.014 2 173 19 19 GLN HB3 H 1.588 0.014 2 174 19 19 GLN HE21 H 6.670 0.014 2 175 19 19 GLN HE22 H 7.510 0.014 2 176 19 19 GLN HG2 H 1.873 0.014 2 177 19 19 GLN HG3 H 1.892 0.014 2 178 19 19 GLN CA C 54.876 0.18 1 179 19 19 GLN CB C 29.878 0.18 1 180 19 19 GLN CG C 34.058 0.18 1 181 19 19 GLN N N 124.382 0.12 1 182 19 19 GLN NE2 N 112.224 0.12 1 183 20 20 PHE H H 8.520 0.014 1 184 20 20 PHE HA H 4.352 0.014 1 185 20 20 PHE HB2 H 2.158 0.014 2 186 20 20 PHE HB3 H 0.965 0.014 2 187 20 20 PHE HD1 H 6.539 0.014 3 188 20 20 PHE HD2 H 6.539 0.014 3 189 20 20 PHE HE1 H 7.273 0.014 3 190 20 20 PHE HE2 H 7.273 0.014 3 191 20 20 PHE HZ H 7.038 0.014 1 192 20 20 PHE CA C 57.384 0.18 1 193 20 20 PHE CB C 43.007 0.18 1 194 20 20 PHE CD1 C 132.167 0.18 3 195 20 20 PHE CD2 C 132.167 0.18 3 196 20 20 PHE CE1 C 131.176 0.18 3 197 20 20 PHE CE2 C 131.176 0.18 3 198 20 20 PHE CZ C 128.909 0.18 1 199 20 20 PHE N N 123.303 0.12 1 200 21 21 HIS H H 8.794 0.014 1 201 21 21 HIS HA H 5.054 0.014 1 202 21 21 HIS HB2 H 3.436 0.014 2 203 21 21 HIS HB3 H 2.775 0.014 2 204 21 21 HIS HD2 H 7.286 0.014 1 205 21 21 HIS HE1 H 8.300 0.014 1 206 21 21 HIS CA C 53.372 0.18 1 207 21 21 HIS CB C 31.369 0.18 1 208 21 21 HIS CD2 C 120.140 0.18 1 209 21 21 HIS CE1 C 135.714 0.18 1 210 21 21 HIS N N 116.757 0.12 1 211 22 22 ILE H H 7.578 0.014 1 212 22 22 ILE HA H 3.391 0.014 1 213 22 22 ILE HB H 1.929 0.014 1 214 22 22 ILE HD1 H 0.786 0.014 1 215 22 22 ILE HG12 H 1.540 0.014 1 216 22 22 ILE HG13 H 1.540 0.014 1 217 22 22 ILE HG2 H 0.879 0.014 1 218 22 22 ILE CA C 63.155 0.18 1 219 22 22 ILE CB C 35.958 0.18 1 220 22 22 ILE CD1 C 10.924 0.18 1 221 22 22 ILE CG1 C 27.605 0.18 1 222 22 22 ILE CG2 C 17.680 0.18 1 223 22 22 ILE N N 119.333 0.12 1 224 23 23 GLY H H 8.882 0.014 1 225 23 23 GLY HA2 H 4.477 0.014 2 226 23 23 GLY HA3 H 3.478 0.014 2 227 23 23 GLY CA C 45.267 0.18 1 228 23 23 GLY N N 116.724 0.12 1 229 24 24 ASP H H 7.983 0.014 1 230 24 24 ASP HA H 4.808 0.014 1 231 24 24 ASP HB2 H 3.113 0.014 2 232 24 24 ASP HB3 H 3.054 0.014 2 233 24 24 ASP CA C 54.572 0.18 1 234 24 24 ASP CB C 42.137 0.18 1 235 24 24 ASP N N 120.559 0.12 1 236 25 25 THR H H 8.322 0.014 1 237 25 25 THR HA H 4.921 0.014 1 238 25 25 THR HB H 4.036 0.014 1 239 25 25 THR HG2 H 1.110 0.014 1 240 25 25 THR CA C 60.619 0.18 1 241 25 25 THR CB C 70.374 0.18 1 242 25 25 THR CG2 C 22.004 0.18 1 243 25 25 THR N N 111.446 0.12 1 244 26 26 VAL H H 8.220 0.014 1 245 26 26 VAL HA H 4.411 0.014 1 246 26 26 VAL HB H 1.916 0.014 1 247 26 26 VAL HG1 H 0.847 0.014 1 248 26 26 VAL HG2 H 0.528 0.014 1 249 26 26 VAL CA C 59.601 0.18 1 250 26 26 VAL CB C 30.807 0.18 1 251 26 26 VAL CG1 C 18.606 0.18 2 252 26 26 VAL CG2 C 22.580 0.18 2 253 26 26 VAL N N 117.330 0.12 1 254 27 27 PRO HA H 4.440 0.014 1 255 27 27 PRO HB2 H 2.574 0.014 2 256 27 27 PRO HB3 H 1.919 0.014 2 257 27 27 PRO HD2 H 3.984 0.014 2 258 27 27 PRO HD3 H 3.495 0.014 2 259 27 27 PRO HG2 H 2.292 0.014 2 260 27 27 PRO HG3 H 2.407 0.014 2 261 27 27 PRO CA C 63.142 0.18 1 262 27 27 PRO CB C 32.842 0.18 1 263 27 27 PRO CD C 50.887 0.18 1 264 27 27 PRO CG C 28.126 0.18 1 265 28 28 ALA H H 8.320 0.014 1 266 28 28 ALA HA H 3.895 0.014 1 267 28 28 ALA HB H 1.376 0.014 1 268 28 28 ALA CA C 55.273 0.18 1 269 28 28 ALA CB C 18.469 0.18 1 270 28 28 ALA N N 123.388 0.12 1 271 29 29 MET H H 8.497 0.014 1 272 29 29 MET HA H 4.004 0.014 1 273 29 29 MET HB2 H 1.842 0.014 2 274 29 29 MET HB3 H 1.559 0.014 2 275 29 29 MET HG2 H 1.766 0.014 2 276 29 29 MET HG3 H 1.349 0.014 2 277 29 29 MET CA C 58.569 0.18 1 278 29 29 MET CB C 32.108 0.18 1 279 29 29 MET CE C 16.974 0.18 1 280 29 29 MET CG C 30.622 0.18 1 281 29 29 MET N N 116.349 0.12 1 282 30 30 TYR H H 7.621 0.014 1 283 30 30 TYR HA H 3.879 0.014 1 284 30 30 TYR HB2 H 3.082 0.014 2 285 30 30 TYR HB3 H 2.413 0.014 2 286 30 30 TYR HD1 H 6.645 0.014 3 287 30 30 TYR HD2 H 6.645 0.014 3 288 30 30 TYR HE1 H 6.642 0.014 3 289 30 30 TYR HE2 H 6.642 0.014 3 290 30 30 TYR CA C 60.303 0.18 1 291 30 30 TYR CB C 37.331 0.18 1 292 30 30 TYR CD1 C 132.783 0.18 3 293 30 30 TYR CD2 C 132.783 0.18 3 294 30 30 TYR CE1 C 117.820 0.18 3 295 30 30 TYR CE2 C 117.820 0.18 3 296 30 30 TYR N N 115.469 0.12 1 297 31 31 LEU H H 7.650 0.014 1 298 31 31 LEU HA H 4.305 0.014 1 299 31 31 LEU HB2 H 1.719 0.014 2 300 31 31 LEU HB3 H 1.719 0.014 2 301 31 31 LEU HD1 H 0.752 0.014 1 302 31 31 LEU HD2 H 0.657 0.014 1 303 31 31 LEU HG H 1.513 0.014 1 304 31 31 LEU CA C 55.271 0.18 1 305 31 31 LEU CB C 42.400 0.18 1 306 31 31 LEU CD1 C 25.283 0.18 2 307 31 31 LEU CD2 C 23.805 0.18 2 308 31 31 LEU CG C 27.592 0.18 1 309 31 31 LEU N N 118.483 0.12 1 310 32 32 THR H H 7.309 0.014 1 311 32 32 THR HA H 4.607 0.014 1 312 32 32 THR HG2 H 1.342 0.014 1 313 32 32 THR CA C 60.533 0.18 1 314 32 32 THR CG2 C 22.131 0.18 1 315 32 32 THR N N 110.119 0.12 1 316 33 33 PRO HA H 4.309 0.014 1 317 33 33 PRO HB2 H 2.351 0.014 2 318 33 33 PRO HB3 H 1.879 0.014 2 319 33 33 PRO HD2 H 3.858 0.014 2 320 33 33 PRO HD3 H 3.858 0.014 2 321 33 33 PRO HG2 H 1.973 0.014 2 322 33 33 PRO HG3 H 2.107 0.014 2 323 33 33 PRO CA C 65.450 0.18 1 324 33 33 PRO CB C 31.954 0.18 1 325 33 33 PRO CD C 51.167 0.18 1 326 33 33 PRO CG C 27.868 0.18 1 327 34 34 GLU H H 8.578 0.014 1 328 34 34 GLU HA H 3.890 0.014 1 329 34 34 GLU HB2 H 1.602 0.014 2 330 34 34 GLU HB3 H 1.822 0.014 2 331 34 34 GLU HG2 H 1.893 0.014 2 332 34 34 GLU HG3 H 1.997 0.014 2 333 34 34 GLU CA C 59.254 0.18 1 334 34 34 GLU CB C 29.073 0.18 1 335 34 34 GLU CG C 36.530 0.18 1 336 34 34 GLU N N 117.100 0.12 1 337 35 35 TYR H H 7.338 0.014 1 338 35 35 TYR HA H 4.502 0.014 1 339 35 35 TYR HB2 H 2.741 0.014 2 340 35 35 TYR HB3 H 3.639 0.014 2 341 35 35 TYR HD1 H 7.338 0.014 3 342 35 35 TYR HE1 H 6.732 0.014 3 343 35 35 TYR HE2 H 6.732 0.014 3 344 35 35 TYR CA C 59.178 0.18 1 345 35 35 TYR CB C 39.564 0.18 1 346 35 35 TYR CD1 C 133.848 0.18 3 347 35 35 TYR CD2 C 133.848 0.18 3 348 35 35 TYR CE1 C 118.150 0.18 3 349 35 35 TYR CE2 C 118.150 0.18 3 350 35 35 TYR N N 115.872 0.12 1 351 36 36 ASN H H 7.424 0.014 1 352 36 36 ASN HA H 4.820 0.014 1 353 36 36 ASN HB2 H 3.022 0.014 2 354 36 36 ASN HB3 H 2.525 0.014 2 355 36 36 ASN HD21 H 6.262 0.014 2 356 36 36 ASN HD22 H 7.143 0.014 2 357 36 36 ASN CA C 53.568 0.18 1 358 36 36 ASN CB C 38.945 0.18 1 359 36 36 ASN N N 119.123 0.12 1 360 36 36 ASN ND2 N 108.140 0.12 1 361 37 37 ILE H H 8.790 0.014 1 362 37 37 ILE HA H 4.191 0.014 1 363 37 37 ILE HB H 1.997 0.014 1 364 37 37 ILE HD1 H 0.800 0.014 1 365 37 37 ILE HG12 H 1.357 0.014 2 366 37 37 ILE HG13 H 1.512 0.014 2 367 37 37 ILE HG2 H 0.550 0.014 1 368 37 37 ILE CA C 59.124 0.18 1 369 37 37 ILE CB C 36.115 0.18 1 370 37 37 ILE CD1 C 11.780 0.18 1 371 37 37 ILE CG1 C 26.549 0.18 1 372 37 37 ILE CG2 C 16.360 0.18 1 373 37 37 ILE N N 127.973 0.12 1 374 38 38 LYS H H 8.030 0.014 1 375 38 38 LYS HA H 4.343 0.014 1 376 38 38 LYS HB2 H 1.809 0.014 2 377 38 38 LYS HB3 H 1.809 0.014 2 378 38 38 LYS HD2 H 1.664 0.014 2 379 38 38 LYS HD3 H 1.664 0.014 2 380 38 38 LYS HE2 H 2.940 0.014 2 381 38 38 LYS HE3 H 2.940 0.014 2 382 38 38 LYS HG2 H 1.477 0.014 2 383 38 38 LYS HG3 H 1.381 0.014 2 384 38 38 LYS CA C 58.677 0.18 1 385 38 38 LYS CB C 32.894 0.18 1 386 38 38 LYS CD C 29.193 0.18 1 387 38 38 LYS CE C 42.177 0.18 1 388 38 38 LYS CG C 25.545 0.18 1 389 38 38 LYS N N 128.204 0.12 1 390 39 39 GLN H H 8.388 0.014 1 391 39 39 GLN HA H 4.431 0.014 1 392 39 39 GLN HB2 H 1.935 0.014 2 393 39 39 GLN HB3 H 1.761 0.014 2 394 39 39 GLN HE21 H 7.366 0.014 2 395 39 39 GLN HE22 H 6.750 0.014 2 396 39 39 GLN HG2 H 2.182 0.014 2 397 39 39 GLN HG3 H 2.182 0.014 2 398 39 39 GLN CA C 54.109 0.18 1 399 39 39 GLN CB C 25.931 0.18 1 400 39 39 GLN CG C 33.654 0.18 1 401 39 39 GLN N N 119.818 0.12 1 402 39 39 GLN NE2 N 111.879 0.12 1 403 40 40 TRP H H 6.942 0.014 1 404 40 40 TRP HA H 3.601 0.014 1 405 40 40 TRP HB2 H 2.901 0.014 2 406 40 40 TRP HB3 H 2.967 0.014 2 407 40 40 TRP HD1 H 7.596 0.014 1 408 40 40 TRP HE1 H 10.404 0.014 1 409 40 40 TRP HE3 H 7.041 0.014 1 410 40 40 TRP HH2 H 7.234 0.014 1 411 40 40 TRP HZ2 H 7.511 0.014 1 412 40 40 TRP CA C 58.035 0.18 1 413 40 40 TRP CB C 28.557 0.18 1 414 40 40 TRP CD1 C 128.701 0.18 1 415 40 40 TRP CE3 C 122.511 0.18 1 416 40 40 TRP CH2 C 125.170 0.18 1 417 40 40 TRP CZ2 C 114.481 0.18 1 418 40 40 TRP N N 119.874 0.12 1 419 40 40 TRP NE1 N 130.496 0.12 1 420 41 41 GLN H H 7.864 0.014 1 421 41 41 GLN HA H 3.569 0.014 1 422 41 41 GLN HB2 H 0.915 0.014 2 423 41 41 GLN HB3 H 1.312 0.014 2 424 41 41 GLN HE21 H 7.128 0.014 2 425 41 41 GLN HE22 H 6.563 0.014 2 426 41 41 GLN HG2 H 1.320 0.014 2 427 41 41 GLN HG3 H 1.840 0.014 2 428 41 41 GLN CA C 59.392 0.18 1 429 41 41 GLN CB C 26.993 0.18 1 430 41 41 GLN CG C 33.105 0.18 1 431 41 41 GLN N N 125.146 0.12 1 432 41 41 GLN NE2 N 111.166 0.12 1 433 42 42 GLN H H 7.534 0.014 1 434 42 42 GLN HA H 3.918 0.014 1 435 42 42 GLN HB2 H 1.970 0.014 2 436 42 42 GLN HB3 H 1.827 0.014 2 437 42 42 GLN HE21 H 6.647 0.014 2 438 42 42 GLN HE22 H 7.302 0.014 2 439 42 42 GLN HG2 H 2.206 0.014 2 440 42 42 GLN HG3 H 2.281 0.014 2 441 42 42 GLN CA C 57.328 0.18 1 442 42 42 GLN CB C 28.207 0.18 1 443 42 42 GLN CG C 34.282 0.18 1 444 42 42 GLN N N 118.060 0.12 1 445 42 42 GLN NE2 N 111.191 0.12 1 446 43 43 ARG H H 6.793 0.014 1 447 43 43 ARG HA H 3.942 0.014 1 448 43 43 ARG HB2 H 1.252 0.014 2 449 43 43 ARG HB3 H 0.925 0.014 2 450 43 43 ARG HD2 H 2.334 0.014 2 451 43 43 ARG HD3 H 2.202 0.014 2 452 43 43 ARG HG2 H 0.880 0.014 2 453 43 43 ARG HG3 H 0.987 0.014 2 454 43 43 ARG CA C 54.274 0.18 1 455 43 43 ARG CB C 29.118 0.18 1 456 43 43 ARG CD C 42.368 0.18 1 457 43 43 ARG CG C 27.084 0.18 1 458 43 43 ARG N N 116.035 0.12 1 459 44 44 ASN H H 7.220 0.014 1 460 44 44 ASN HA H 4.030 0.014 1 461 44 44 ASN HB2 H 2.790 0.014 2 462 44 44 ASN HB3 H 2.790 0.014 2 463 44 44 ASN HD21 H 6.614 0.014 2 464 44 44 ASN HD22 H 7.306 0.014 2 465 44 44 ASN CA C 54.357 0.18 1 466 44 44 ASN CB C 37.239 0.18 1 467 44 44 ASN N N 107.226 0.12 1 468 44 44 ASN ND2 N 114.245 0.12 1 469 45 45 LEU H H 6.533 0.014 1 470 45 45 LEU HA H 3.654 0.014 1 471 45 45 LEU HB2 H 0.970 0.014 2 472 45 45 LEU HB3 H 0.071 0.014 2 473 45 45 LEU HD1 H -0.563 0.014 1 474 45 45 LEU HD2 H -0.533 0.014 1 475 45 45 LEU HG H 0.548 0.014 1 476 45 45 LEU CA C 52.161 0.18 1 477 45 45 LEU CB C 40.758 0.18 1 478 45 45 LEU CD1 C 21.247 0.18 2 479 45 45 LEU CD2 C 22.630 0.18 2 480 45 45 LEU CG C 25.344 0.18 1 481 45 45 LEU N N 116.783 0.12 1 482 46 46 PRO HA H 4.453 0.014 1 483 46 46 PRO HB2 H 1.872 0.014 2 484 46 46 PRO HB3 H 2.178 0.014 2 485 46 46 PRO HD2 H 3.063 0.014 2 486 46 46 PRO HD3 H 2.946 0.014 2 487 46 46 PRO HG3 H 2.048 0.014 2 488 46 46 PRO CA C 61.616 0.18 1 489 46 46 PRO CB C 32.070 0.18 1 490 46 46 PRO CD C 49.022 0.18 1 491 46 46 PRO CG C 27.313 0.18 1 492 47 47 ALA H H 7.963 0.014 1 493 47 47 ALA HA H 2.213 0.014 1 494 47 47 ALA HB H 0.981 0.014 1 495 47 47 ALA CA C 49.911 0.18 1 496 47 47 ALA CB C 17.372 0.18 1 497 47 47 ALA N N 121.897 0.12 1 498 48 48 PRO HA H 3.665 0.014 1 499 48 48 PRO HB2 H 1.366 0.014 2 500 48 48 PRO HB3 H 1.643 0.014 2 501 48 48 PRO HD2 H 2.601 0.014 2 502 48 48 PRO HD3 H 1.701 0.014 2 503 48 48 PRO HG2 H 1.635 0.014 2 504 48 48 PRO HG3 H 1.803 0.014 2 505 48 48 PRO CA C 61.978 0.18 1 506 48 48 PRO CB C 31.958 0.18 1 507 48 48 PRO CD C 49.417 0.18 1 508 48 48 PRO CG C 26.603 0.18 1 509 49 49 ASP H H 6.081 0.014 1 510 49 49 ASP HA H 4.295 0.014 1 511 49 49 ASP HB2 H 2.131 0.014 2 512 49 49 ASP HB3 H 2.468 0.014 2 513 49 49 ASP CA C 53.869 0.18 1 514 49 49 ASP CB C 40.814 0.18 1 515 49 49 ASP N N 121.015 0.12 1 516 50 50 ALA H H 8.705 0.014 1 517 50 50 ALA HA H 4.119 0.014 1 518 50 50 ALA HB H 1.286 0.014 1 519 50 50 ALA CA C 54.004 0.18 1 520 50 50 ALA CB C 17.634 0.18 1 521 50 50 ALA N N 125.925 0.12 1 522 51 51 GLY H H 8.964 0.014 1 523 51 51 GLY HA2 H 4.008 0.014 2 524 51 51 GLY HA3 H 3.700 0.014 2 525 51 51 GLY CA C 45.914 0.18 1 526 51 51 GLY N N 110.695 0.12 1 527 52 52 SER H H 7.935 0.014 1 528 52 52 SER HA H 5.231 0.014 1 529 52 52 SER HB2 H 3.295 0.014 2 530 52 52 SER HB3 H 3.111 0.014 2 531 52 52 SER CA C 57.734 0.18 1 532 52 52 SER CB C 68.122 0.18 1 533 52 52 SER N N 116.212 0.12 1 534 53 53 HIS H H 8.747 0.014 1 535 53 53 HIS HA H 4.423 0.014 1 536 53 53 HIS HB2 H 3.387 0.014 2 537 53 53 HIS HB3 H 3.261 0.014 2 538 53 53 HIS HD2 H 7.164 0.014 1 539 53 53 HIS HE1 H 9.251 0.014 1 540 53 53 HIS CA C 55.439 0.18 1 541 53 53 HIS CB C 30.566 0.18 1 542 53 53 HIS CD2 C 121.389 0.18 1 543 53 53 HIS N N 111.692 0.12 1 544 54 54 TRP H H 9.255 0.014 1 545 54 54 TRP HA H 4.892 0.014 1 546 54 54 TRP HB2 H 3.232 0.014 2 547 54 54 TRP HB3 H 3.074 0.014 2 548 54 54 TRP HD1 H 6.829 0.014 1 549 54 54 TRP HE1 H 9.432 0.014 1 550 54 54 TRP HE3 H 7.419 0.014 1 551 54 54 TRP HH2 H 6.944 0.014 1 552 54 54 TRP HZ2 H 7.156 0.014 1 553 54 54 TRP HZ3 H 6.948 0.014 1 554 54 54 TRP CA C 57.571 0.18 1 555 54 54 TRP CB C 31.602 0.18 1 556 54 54 TRP CD1 C 127.023 0.18 1 557 54 54 TRP CE3 C 120.758 0.18 1 558 54 54 TRP CH2 C 123.466 0.18 1 559 54 54 TRP CZ2 C 114.572 0.18 1 560 54 54 TRP CZ3 C 123.341 0.18 1 561 54 54 TRP N N 122.013 0.12 1 562 54 54 TRP NE1 N 125.965 0.12 1 563 55 55 THR H H 9.229 0.014 1 564 55 55 THR HA H 5.505 0.014 1 565 55 55 THR HB H 4.053 0.014 1 566 55 55 THR HG2 H 1.153 0.014 1 567 55 55 THR CA C 60.539 0.18 1 568 55 55 THR CB C 72.953 0.18 1 569 55 55 THR CG2 C 21.360 0.18 1 570 55 55 THR N N 116.371 0.12 1 571 56 56 TYR H H 8.593 0.014 1 572 56 56 TYR HA H 5.524 0.014 1 573 56 56 TYR HB2 H 3.090 0.014 2 574 56 56 TYR HB3 H 2.699 0.014 2 575 56 56 TYR HD1 H 6.505 0.014 3 576 56 56 TYR HD2 H 6.505 0.014 3 577 56 56 TYR HE1 H 6.287 0.014 3 578 56 56 TYR HE2 H 6.287 0.014 3 579 56 56 TYR CA C 55.494 0.18 1 580 56 56 TYR CB C 40.762 0.18 1 581 56 56 TYR CD1 C 133.671 0.18 3 582 56 56 TYR CD2 C 133.671 0.18 3 583 56 56 TYR CE1 C 117.406 0.18 3 584 56 56 TYR CE2 C 117.406 0.18 3 585 56 56 TYR N N 124.767 0.12 1 586 57 57 MET H H 8.479 0.014 1 587 57 57 MET HA H 4.392 0.014 1 588 57 57 MET HB2 H 1.356 0.014 2 589 57 57 MET HB3 H 1.272 0.014 2 590 57 57 MET HG2 H 1.673 0.014 2 591 57 57 MET HG3 H 1.564 0.014 2 592 57 57 MET CA C 54.816 0.18 1 593 57 57 MET CB C 36.164 0.18 1 594 57 57 MET CE C 15.199 0.18 1 595 57 57 MET CG C 30.545 0.18 1 596 57 57 MET N N 123.861 0.12 1 597 58 58 GLY H H 9.008 0.014 1 598 58 58 GLY HA2 H 3.878 0.014 2 599 58 58 GLY HA3 H 3.777 0.014 2 600 58 58 GLY CA C 47.274 0.18 1 601 58 58 GLY N N 114.037 0.12 1 602 59 59 GLY H H 7.313 0.014 1 603 59 59 GLY HA2 H 4.010 0.014 2 604 59 59 GLY HA3 H 3.230 0.014 2 605 59 59 GLY CA C 44.672 0.18 1 606 59 59 GLY N N 103.444 0.12 1 607 60 60 ASN H H 7.080 0.014 1 608 60 60 ASN HA H 4.802 0.014 1 609 60 60 ASN HB2 H 2.013 0.014 2 610 60 60 ASN HB3 H 1.648 0.014 2 611 60 60 ASN HD21 H 5.590 0.014 2 612 60 60 ASN HD22 H 6.846 0.014 2 613 60 60 ASN CA C 51.109 0.18 1 614 60 60 ASN CB C 41.640 0.18 1 615 60 60 ASN N N 116.162 0.12 1 616 60 60 ASN ND2 N 112.676 0.12 1 617 61 61 TYR H H 8.928 0.014 1 618 61 61 TYR HA H 5.409 0.014 1 619 61 61 TYR HB2 H 2.968 0.014 2 620 61 61 TYR HB3 H 2.574 0.014 2 621 61 61 TYR HD1 H 6.880 0.014 3 622 61 61 TYR HD2 H 6.880 0.014 3 623 61 61 TYR HE1 H 6.627 0.014 3 624 61 61 TYR HE2 H 6.627 0.014 3 625 61 61 TYR CA C 58.060 0.18 1 626 61 61 TYR CB C 40.922 0.18 1 627 61 61 TYR CD1 C 133.445 0.18 3 628 61 61 TYR CD2 C 133.445 0.18 3 629 61 61 TYR CE1 C 118.506 0.18 3 630 61 61 TYR CE2 C 118.506 0.18 3 631 61 61 TYR N N 119.362 0.12 1 632 62 62 VAL H H 9.043 0.014 1 633 62 62 VAL HA H 4.574 0.014 1 634 62 62 VAL HB H 1.640 0.014 1 635 62 62 VAL HG1 H 0.610 0.014 1 636 62 62 VAL HG2 H 0.194 0.014 1 637 62 62 VAL CA C 61.322 0.18 1 638 62 62 VAL CB C 34.456 0.18 1 639 62 62 VAL CG1 C 22.880 0.18 2 640 62 62 VAL CG2 C 21.475 0.18 2 641 62 62 VAL N N 125.272 0.12 1 642 63 63 LEU H H 8.798 0.014 1 643 63 63 LEU HA H 3.915 0.014 1 644 63 63 LEU HB2 H 1.097 0.014 2 645 63 63 LEU HB3 H -0.811 0.014 2 646 63 63 LEU HD1 H -0.670 0.014 1 647 63 63 LEU HD2 H 0.312 0.014 1 648 63 63 LEU HG H 0.580 0.014 1 649 63 63 LEU CA C 53.823 0.18 1 650 63 63 LEU CB C 41.322 0.18 1 651 63 63 LEU CD1 C 20.669 0.18 2 652 63 63 LEU CD2 C 26.601 0.18 2 653 63 63 LEU CG C 26.190 0.18 1 654 63 63 LEU N N 134.426 0.12 1 655 64 64 ILE H H 8.276 0.014 1 656 64 64 ILE HA H 5.487 0.014 1 657 64 64 ILE HB H 1.121 0.014 1 658 64 64 ILE HD1 H 0.443 0.014 1 659 64 64 ILE HG12 H 0.436 0.014 2 660 64 64 ILE HG13 H 0.699 0.014 2 661 64 64 ILE HG2 H 0.452 0.014 1 662 64 64 ILE CA C 57.242 0.18 1 663 64 64 ILE CB C 42.052 0.18 1 664 64 64 ILE CD1 C 15.225 0.18 1 665 64 64 ILE CG1 C 23.999 0.18 1 666 64 64 ILE CG2 C 19.004 0.18 1 667 64 64 ILE N N 120.740 0.12 1 668 65 65 THR H H 8.479 0.014 1 669 65 65 THR HA H 4.233 0.014 1 670 65 65 THR HB H 4.596 0.014 1 671 65 65 THR HG2 H 1.292 0.014 1 672 65 65 THR CA C 61.300 0.18 1 673 65 65 THR CB C 70.354 0.18 1 674 65 65 THR CG2 C 23.641 0.18 1 675 65 65 THR N N 111.571 0.12 1 676 66 66 ASP H H 8.647 0.014 1 677 66 66 ASP HA H 4.134 0.014 1 678 66 66 ASP HB2 H 2.603 0.014 2 679 66 66 ASP HB3 H 2.475 0.014 2 680 66 66 ASP CA C 57.358 0.18 1 681 66 66 ASP CB C 40.615 0.18 1 682 66 66 ASP N N 121.979 0.12 1 683 67 67 THR H H 8.075 0.014 1 684 67 67 THR HA H 4.111 0.014 1 685 67 67 THR HB H 4.163 0.014 1 686 67 67 THR HG2 H 1.168 0.014 1 687 67 67 THR CA C 63.911 0.18 1 688 67 67 THR CB C 68.516 0.18 1 689 67 67 THR CG2 C 22.482 0.18 1 690 67 67 THR N N 108.403 0.12 1 691 68 68 GLU H H 7.246 0.014 1 692 68 68 GLU HA H 4.342 0.014 1 693 68 68 GLU HB2 H 1.794 0.014 2 694 68 68 GLU HB3 H 1.973 0.014 2 695 68 68 GLU HG2 H 2.159 0.014 2 696 68 68 GLU HG3 H 2.159 0.014 2 697 68 68 GLU CA C 56.373 0.18 1 698 68 68 GLU CB C 31.648 0.18 1 699 68 68 GLU CG C 36.566 0.18 1 700 68 68 GLU N N 115.878 0.12 1 701 69 69 GLY H H 7.854 0.014 1 702 69 69 GLY HA2 H 3.769 0.014 2 703 69 69 GLY HA3 H 3.849 0.014 2 704 69 69 GLY CA C 47.611 0.18 1 705 69 69 GLY N N 109.720 0.12 1 706 70 70 LYS H H 7.907 0.014 1 707 70 70 LYS HA H 4.415 0.014 1 708 70 70 LYS HB2 H 1.617 0.014 2 709 70 70 LYS HB3 H 1.404 0.014 2 710 70 70 LYS HD2 H 1.526 0.014 2 711 70 70 LYS HD3 H 1.526 0.014 2 712 70 70 LYS HE2 H 2.799 0.014 2 713 70 70 LYS HE3 H 2.866 0.014 2 714 70 70 LYS HG2 H 1.148 0.014 2 715 70 70 LYS HG3 H 1.052 0.014 2 716 70 70 LYS CA C 56.157 0.18 1 717 70 70 LYS CB C 33.423 0.18 1 718 70 70 LYS CD C 29.546 0.18 1 719 70 70 LYS CE C 41.955 0.18 1 720 70 70 LYS CG C 25.223 0.18 1 721 70 70 LYS N N 119.561 0.12 1 722 71 71 ILE H H 8.870 0.014 1 723 71 71 ILE HA H 3.862 0.014 1 724 71 71 ILE HB H 1.789 0.014 1 725 71 71 ILE HD1 H 0.651 0.014 1 726 71 71 ILE HG12 H 1.755 0.014 2 727 71 71 ILE HG13 H 0.422 0.014 2 728 71 71 ILE HG2 H 0.620 0.014 1 729 71 71 ILE CA C 62.932 0.18 1 730 71 71 ILE CB C 38.863 0.18 1 731 71 71 ILE CD1 C 14.516 0.18 1 732 71 71 ILE CG1 C 28.148 0.18 1 733 71 71 ILE CG2 C 18.398 0.18 1 734 71 71 ILE N N 123.587 0.12 1 735 72 72 LEU H H 9.456 0.014 1 736 72 72 LEU HA H 4.341 0.014 1 737 72 72 LEU HB2 H 1.312 0.014 2 738 72 72 LEU HB3 H 1.312 0.014 2 739 72 72 LEU HD1 H 0.572 0.014 1 740 72 72 LEU HD2 H 0.579 0.014 1 741 72 72 LEU HG H 1.542 0.014 1 742 72 72 LEU CA C 55.886 0.18 1 743 72 72 LEU CB C 44.254 0.18 1 744 72 72 LEU CD1 C 25.200 0.18 2 745 72 72 LEU CD2 C 21.746 0.18 2 746 72 72 LEU CG C 26.414 0.18 1 747 72 72 LEU N N 129.297 0.12 1 748 73 73 LYS H H 7.146 0.014 1 749 73 73 LYS HA H 4.407 0.014 1 750 73 73 LYS HB2 H 1.552 0.014 2 751 73 73 LYS HB3 H 1.834 0.014 2 752 73 73 LYS HD2 H 1.749 0.014 2 753 73 73 LYS HD3 H 1.528 0.014 2 754 73 73 LYS HE2 H 2.783 0.014 2 755 73 73 LYS HE3 H 2.922 0.014 2 756 73 73 LYS HG2 H 1.367 0.014 2 757 73 73 LYS HG3 H 1.143 0.014 2 758 73 73 LYS CA C 55.770 0.18 1 759 73 73 LYS CB C 38.090 0.18 1 760 73 73 LYS CD C 29.749 0.18 1 761 73 73 LYS CE C 42.060 0.18 1 762 73 73 LYS CG C 25.769 0.18 1 763 73 73 LYS N N 114.347 0.12 1 764 74 74 VAL H H 8.328 0.014 1 765 74 74 VAL HA H 4.980 0.014 1 766 74 74 VAL HB H 1.913 0.014 1 767 74 74 VAL HG1 H 0.404 0.014 1 768 74 74 VAL HG2 H 0.600 0.014 1 769 74 74 VAL CA C 61.125 0.18 1 770 74 74 VAL CB C 35.017 0.18 1 771 74 74 VAL CG1 C 21.875 0.18 2 772 74 74 VAL CG2 C 22.114 0.18 2 773 74 74 VAL N N 120.727 0.12 1 774 75 75 TYR H H 9.628 0.014 1 775 75 75 TYR HA H 5.200 0.014 1 776 75 75 TYR HB2 H 2.934 0.014 2 777 75 75 TYR HB3 H 2.437 0.014 2 778 75 75 TYR HD1 H 6.958 0.014 3 779 75 75 TYR HD2 H 6.958 0.014 3 780 75 75 TYR HE1 H 6.737 0.014 3 781 75 75 TYR HE2 H 6.737 0.014 3 782 75 75 TYR CA C 57.256 0.18 1 783 75 75 TYR CB C 42.830 0.18 1 784 75 75 TYR CD1 C 133.039 0.18 3 785 75 75 TYR CD2 C 133.039 0.18 3 786 75 75 TYR CE1 C 117.801 0.18 3 787 75 75 TYR CE2 C 117.801 0.18 3 788 75 75 TYR N N 124.477 0.12 1 789 76 76 ASP H H 9.321 0.014 1 790 76 76 ASP HA H 4.688 0.014 1 791 76 76 ASP HB2 H 2.920 0.014 2 792 76 76 ASP HB3 H 2.836 0.014 2 793 76 76 ASP CA C 54.700 0.18 1 794 76 76 ASP CB C 44.048 0.18 1 795 76 76 ASP N N 123.632 0.12 1 796 77 77 GLY H H 8.093 0.014 1 797 77 77 GLY HA2 H 4.262 0.014 2 798 77 77 GLY HA3 H 4.181 0.014 2 799 77 77 GLY CA C 47.697 0.18 1 800 77 77 GLY N N 112.510 0.12 1 801 78 78 GLU H H 9.264 0.014 1 802 78 78 GLU HA H 4.141 0.014 1 803 78 78 GLU HB2 H 1.996 0.014 2 804 78 78 GLU HB3 H 1.996 0.014 2 805 78 78 GLU HG2 H 2.422 0.014 2 806 78 78 GLU HG3 H 2.465 0.014 2 807 78 78 GLU CA C 58.255 0.18 1 808 78 78 GLU CB C 29.500 0.18 1 809 78 78 GLU CG C 36.832 0.18 1 810 78 78 GLU N N 122.931 0.12 1 811 79 79 ILE H H 8.056 0.014 1 812 79 79 ILE HA H 2.906 0.014 1 813 79 79 ILE HB H 1.434 0.014 1 814 79 79 ILE HD1 H 0.301 0.014 1 815 79 79 ILE HG12 H 1.055 0.014 2 816 79 79 ILE HG13 H 1.117 0.014 2 817 79 79 ILE HG2 H 0.810 0.014 1 818 79 79 ILE CA C 64.144 0.18 1 819 79 79 ILE CB C 38.371 0.18 1 820 79 79 ILE CD1 C 14.865 0.18 1 821 79 79 ILE CG1 C 28.852 0.18 1 822 79 79 ILE CG2 C 17.382 0.18 1 823 79 79 ILE N N 120.319 0.12 1 824 80 80 PHE H H 7.356 0.014 1 825 80 80 PHE HA H 4.178 0.014 1 826 80 80 PHE HB2 H 3.044 0.014 2 827 80 80 PHE HB3 H 2.595 0.014 2 828 80 80 PHE HD1 H 6.646 0.014 3 829 80 80 PHE HD2 H 6.646 0.014 3 830 80 80 PHE HE1 H 7.003 0.014 3 831 80 80 PHE HE2 H 7.003 0.014 3 832 80 80 PHE HZ H 7.003 0.014 1 833 80 80 PHE CA C 57.812 0.18 1 834 80 80 PHE CB C 40.596 0.18 1 835 80 80 PHE CD1 C 131.286 0.18 3 836 80 80 PHE CD2 C 131.319 0.18 3 837 80 80 PHE CE1 C 131.240 0.18 3 838 80 80 PHE CE2 C 131.240 0.18 3 839 80 80 PHE CZ C 129.567 0.18 1 840 80 80 PHE N N 121.405 0.12 1 841 81 81 TYR H H 7.390 0.014 1 842 81 81 TYR HA H 4.121 0.014 1 843 81 81 TYR HB2 H 2.992 0.014 2 844 81 81 TYR HB3 H 2.685 0.014 2 845 81 81 TYR HD1 H 6.954 0.014 3 846 81 81 TYR HD2 H 6.954 0.014 3 847 81 81 TYR HE1 H 6.731 0.014 3 848 81 81 TYR HE2 H 6.731 0.014 3 849 81 81 TYR CA C 57.506 0.18 1 850 81 81 TYR CB C 38.441 0.18 1 851 81 81 TYR CD1 C 133.305 0.18 3 852 81 81 TYR CD2 C 133.305 0.18 3 853 81 81 TYR CE1 C 118.396 0.18 3 854 81 81 TYR CE2 C 118.396 0.18 3 855 81 81 TYR N N 116.851 0.12 1 856 82 82 HIS H H 7.537 0.014 1 857 82 82 HIS HA H 4.394 0.014 1 858 82 82 HIS HB2 H 2.958 0.014 2 859 82 82 HIS HB3 H 3.034 0.014 2 860 82 82 HIS HD2 H 7.072 0.014 1 861 82 82 HIS CA C 56.420 0.18 1 862 82 82 HIS CB C 29.740 0.18 1 863 82 82 HIS CD2 C 120.376 0.18 1 864 82 82 HIS N N 120.295 0.12 1 865 83 83 ARG H H 7.634 0.014 1 866 83 83 ARG HA H 3.971 0.014 1 867 83 83 ARG HB2 H 1.678 0.014 2 868 83 83 ARG HB3 H 1.542 0.014 2 869 83 83 ARG HD2 H 3.031 0.014 2 870 83 83 ARG HD3 H 3.031 0.014 2 871 83 83 ARG HG2 H 1.422 0.014 2 872 83 83 ARG HG3 H 1.422 0.014 2 873 83 83 ARG CA C 57.248 0.18 1 874 83 83 ARG CB C 31.728 0.18 1 875 83 83 ARG CD C 43.477 0.18 1 876 83 83 ARG CG C 27.139 0.18 1 877 83 83 ARG N N 128.426 0.12 1 stop_ save_