data_17431 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the E. coli outer membrane protein RcsF (periplasmatic domain) ; _BMRB_accession_number 17431 _BMRB_flat_file_name bmr17431.str _Entry_type original _Submission_date 2011-01-27 _Accession_date 2011-01-27 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'NMR structure of periplasmatic domain of the E. coli outer membrane protein RcsF (residues 30-134)' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rogov Vladimir V. . 2 Doetsch Volker . . 3 Rogova Natalia Y. . 4 Bernhard Frank . . 5 Loehr Frank . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 508 "13C chemical shifts" 403 "15N chemical shifts" 86 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-05-24 update BMRB 'update entry citation' 2011-04-08 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'A Disulfide Bridge Network within the Soluble Periplasmic Domain Determines Structure and Function of the Outer Membrane Protein RCSF.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21471196 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rogov Vladimir V. . 2 Rogova 'Natalia Yu' . . 3 Bernhard Frank . . 4 Lohr Frank . . 5 Dotsch Volker . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 286 _Journal_issue 21 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 18775 _Page_last 18783 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'outer membrane protein RcsF' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label RcsF $RcsF 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_RcsF _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common RcsF _Molecular_mass 11121.772 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 105 _Mol_residue_sequence ; MAPQPKAEPAKPKAPRATPV RIYTNAEELVGKPFRDLGEV SGDSCQASNQDSPPSIPTAR KRMQINASKMKANAVLLHSC EVTSGTPGCYRQAVCIGSAL NITAK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 30 MET 2 31 ALA 3 32 PRO 4 33 GLN 5 34 PRO 6 35 LYS 7 36 ALA 8 37 GLU 9 38 PRO 10 39 ALA 11 40 LYS 12 41 PRO 13 42 LYS 14 43 ALA 15 44 PRO 16 45 ARG 17 46 ALA 18 47 THR 19 48 PRO 20 49 VAL 21 50 ARG 22 51 ILE 23 52 TYR 24 53 THR 25 54 ASN 26 55 ALA 27 56 GLU 28 57 GLU 29 58 LEU 30 59 VAL 31 60 GLY 32 61 LYS 33 62 PRO 34 63 PHE 35 64 ARG 36 65 ASP 37 66 LEU 38 67 GLY 39 68 GLU 40 69 VAL 41 70 SER 42 71 GLY 43 72 ASP 44 73 SER 45 74 CYS 46 75 GLN 47 76 ALA 48 77 SER 49 78 ASN 50 79 GLN 51 80 ASP 52 81 SER 53 82 PRO 54 83 PRO 55 84 SER 56 85 ILE 57 86 PRO 58 87 THR 59 88 ALA 60 89 ARG 61 90 LYS 62 91 ARG 63 92 MET 64 93 GLN 65 94 ILE 66 95 ASN 67 96 ALA 68 97 SER 69 98 LYS 70 99 MET 71 100 LYS 72 101 ALA 73 102 ASN 74 103 ALA 75 104 VAL 76 105 LEU 77 106 LEU 78 107 HIS 79 108 SER 80 109 CYS 81 110 GLU 82 111 VAL 83 112 THR 84 113 SER 85 114 GLY 86 115 THR 87 116 PRO 88 117 GLY 89 118 CYS 90 119 TYR 91 120 ARG 92 121 GLN 93 122 ALA 94 123 VAL 95 124 CYS 96 125 ILE 97 126 GLY 98 127 SER 99 128 ALA 100 129 LEU 101 130 ASN 102 131 ILE 103 132 THR 104 133 ALA 105 134 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 2L8Y "Solution Structure Of The E. Coli Outer Membrane Protein Rcsf (Periplasmatic Domain)" 100.00 105 100.00 100.00 1.51e-69 PDB 2Y1B "Crystal Structure Of The E. Coli Outer Membrane Lipoprotein Rcsf" 99.05 128 100.00 100.00 7.34e-69 DBJ BAA03656 "ORF134 [Escherichia coli W3110]" 99.05 134 100.00 100.00 2.32e-68 DBJ BAA77873 "predicted outer membrane protein, signal [Escherichia coli str. K12 substr. W3110]" 99.05 134 100.00 100.00 2.32e-68 DBJ BAB33621 "regulator in colanic acid synthesis RcsF [Escherichia coli O157:H7 str. Sakai]" 99.05 134 99.04 100.00 5.86e-68 DBJ BAG75722 "exopolysaccharide synthesis regulator [Escherichia coli SE11]" 99.05 134 100.00 100.00 2.32e-68 DBJ BAI23558 "predicted outer membrane protein RcsF [Escherichia coli O26:H11 str. 11368]" 99.05 134 100.00 100.00 2.32e-68 EMBL CAP74766 "Protein rcsF [Escherichia coli LF82]" 99.05 134 100.00 100.00 2.32e-68 EMBL CAQ30711 "RcsF--phosphorelay glucose and zinc sensor [Escherichia coli BL21(DE3)]" 99.05 134 100.00 100.00 2.32e-68 EMBL CAQ87800 "conserved hypothetical protein; putative outer membrane protein, signal [Escherichia fergusonii ATCC 35469]" 99.05 134 99.04 99.04 1.43e-67 EMBL CAQ97085 "conserved hypothetical protein; putative outer membrane protein, signal [Escherichia coli IAI1]" 99.05 134 100.00 100.00 2.32e-68 EMBL CAR01572 "conserved hypothetical protein; putative outer membrane protein, signal [Escherichia coli S88]" 99.05 134 100.00 100.00 2.32e-68 GB AAA24508 "rcsF [Escherichia coli]" 99.05 133 97.12 98.08 2.27e-64 GB AAB08624 "exopolysaccharide synthesis regulator [Escherichia coli]" 99.05 134 100.00 100.00 2.32e-68 GB AAC73307 "putative outer membrane protein [Escherichia coli str. K-12 substr. MG1655]" 99.05 134 100.00 100.00 2.32e-68 GB AAG54498 "regulator in colanic acid synthesis; interacts with RcsB [Escherichia coli O157:H7 str. EDL933]" 99.05 134 99.04 100.00 5.86e-68 GB AAN41849 "exopolysaccharide synthesis regulator [Shigella flexneri 2a str. 301]" 99.05 134 99.04 100.00 1.08e-67 REF NP_308225 "outer membrane lipoprotein [Escherichia coli O157:H7 str. Sakai]" 99.05 134 99.04 100.00 5.86e-68 REF NP_414738 "putative outer membrane protein [Escherichia coli str. K-12 substr. MG1655]" 99.05 134 100.00 100.00 2.32e-68 REF NP_706142 "outer membrane lipoprotein [Shigella flexneri 2a str. 301]" 99.05 134 99.04 100.00 1.08e-67 REF WP_001202318 "MULTISPECIES: hypothetical protein [Escherichia]" 99.05 134 100.00 100.00 2.15e-68 REF WP_001202319 "MULTISPECIES: hypothetical protein [Escherichia]" 99.05 134 100.00 100.00 1.48e-68 SP P69411 "RecName: Full=Outer membrane lipoprotein RcsF; Flags: Precursor" 99.05 134 100.00 100.00 2.32e-68 SP P69412 "RecName: Full=Outer membrane lipoprotein RcsF; Flags: Precursor" 99.05 134 100.00 100.00 2.32e-68 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $RcsF 'Escherichia coli' 562 Bacteria . Escherichia coli K12 rcsF 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 $RcsF 'recombinant technology' 'Escherichia coli' Escherichia coli 'NEB T7 express' p60m 'Residues 31-134 of the E.coli RcsF were cloned' 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 $RcsF 0.6 mM '[U-98% 13C; U-98% 15N]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'protease inhibitors cocktail' 4.6 mM 'natural abundance' DSS 0.3 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2. loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 112 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 1.0.5 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version 1 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_(HCA)CO(CA)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (HCA)CO(CA)NH' _Sample_label $sample_1 save_ save_3D_H(CC)(CO)NH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CC)(CO)NH-TOCSY' _Sample_label $sample_1 save_ save_3D_(H)CC(CO)NH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CC(CO)NH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_NOESY_aromatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.100 . M pH 7.0 . 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.00 . 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HNCACB' '3D HNCO' '3D (HCA)CO(CA)NH' '3D H(CC)(CO)NH-TOCSY' '3D (H)CC(CO)NH-TOCSY' '3D 1H-13C NOESY aliphatic' 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 RcsF _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 30 1 MET H H 6.71 0.03 1 2 30 1 MET HA H 4.71 0.03 1 3 30 1 MET HB2 H 2.26 0.03 2 4 30 1 MET HB3 H 2.06 0.03 2 5 30 1 MET HG2 H 2.87 0.03 2 6 30 1 MET HG3 H 1.84 0.03 2 7 30 1 MET C C 175.2 0.20 1 8 30 1 MET CA C 55.2 0.20 1 9 30 1 MET CB C 33.1 0.20 1 10 30 1 MET CG C 32.0 0.20 1 11 30 1 MET N N 112.4 0.20 1 12 31 2 ALA H H 8.28 0.03 1 13 31 2 ALA HA H 4.74 0.03 1 14 31 2 ALA HB H 1.54 0.03 1 15 31 2 ALA C C 176.7 0.20 1 16 31 2 ALA CA C 50.5 0.20 1 17 31 2 ALA CB C 18.1 0.20 1 18 31 2 ALA N N 125.0 0.20 1 19 32 3 PRO HA H 4.30 0.03 1 20 32 3 PRO C C 175.2 0.20 1 21 32 3 PRO CA C 62.6 0.20 1 22 33 4 GLN H H 8.47 0.03 1 23 33 4 GLN HA H 4.22 0.03 1 24 33 4 GLN HB2 H 1.85 0.03 2 25 33 4 GLN HB3 H 1.90 0.03 2 26 33 4 GLN HG2 H 2.19 0.03 2 27 33 4 GLN HG3 H 1.73 0.03 2 28 33 4 GLN HE21 H 7.12 0.03 2 29 33 4 GLN C C 176.0 0.20 1 30 33 4 GLN CA C 56.3 0.20 1 31 33 4 GLN CB C 30.0 0.20 1 32 33 4 GLN N N 121.2 0.20 1 33 34 5 PRO C C 175.2 0.20 1 34 34 5 PRO CB C 32.2 0.20 1 35 34 5 PRO CG C 27.4 0.20 1 36 34 5 PRO CD C 50.6 0.20 1 37 35 6 LYS CA C 56.1 0.20 1 38 35 6 LYS CB C 33.2 0.20 1 39 35 6 LYS CG C 24.7 0.20 1 40 35 6 LYS CE C 42.2 0.20 1 41 36 7 ALA HA H 4.74 0.03 1 42 36 7 ALA HB H 1.40 0.03 1 43 36 7 ALA CA C 52.1 0.20 1 44 36 7 ALA CB C 19.4 0.20 1 45 37 8 GLU C C 178.9 0.20 1 46 37 8 GLU CA C 54.2 0.20 1 47 37 8 GLU CB C 29.9 0.20 1 48 38 9 PRO HA H 4.40 0.03 1 49 38 9 PRO HB2 H 1.90 0.03 2 50 38 9 PRO HB3 H 2.02 0.03 2 51 38 9 PRO HG2 H 2.30 0.03 1 52 38 9 PRO HG3 H 2.30 0.03 1 53 38 9 PRO HD2 H 3.69 0.03 2 54 38 9 PRO HD3 H 3.81 0.03 2 55 38 9 PRO C C 175.2 0.20 1 56 38 9 PRO CA C 62.9 0.20 1 57 38 9 PRO CB C 32.1 0.20 1 58 38 9 PRO CG C 27.4 0.20 1 59 38 9 PRO CD C 50.7 0.20 1 60 39 10 ALA H H 8.38 0.03 1 61 39 10 ALA HA H 4.27 0.03 1 62 39 10 ALA HB H 1.36 0.03 1 63 39 10 ALA C C 177.6 0.20 1 64 39 10 ALA CA C 52.2 0.20 1 65 39 10 ALA CB C 19.2 0.20 1 66 39 10 ALA N N 124.5 0.20 1 67 40 11 LYS H H 8.29 0.03 1 68 40 11 LYS HA H 4.60 0.03 1 69 40 11 LYS HB2 H 1.75 0.03 1 70 40 11 LYS HB3 H 1.75 0.03 1 71 40 11 LYS HG2 H 1.50 0.03 1 72 40 11 LYS HG3 H 1.50 0.03 1 73 40 11 LYS C C 174.6 0.20 1 74 40 11 LYS CA C 54.1 0.20 1 75 40 11 LYS CB C 32.5 0.20 1 76 40 11 LYS N N 122.3 0.20 1 77 42 13 LYS CA C 56.1 0.20 1 78 42 13 LYS CB C 33.1 0.20 1 79 42 13 LYS CG C 24.8 0.20 1 80 42 13 LYS CD C 29.1 0.20 1 81 42 13 LYS CE C 42.1 0.20 1 82 43 14 ALA CA C 50.4 0.20 1 83 43 14 ALA CB C 18.1 0.20 1 84 47 18 THR HA H 4.55 0.03 1 85 47 18 THR HB H 4.13 0.03 1 86 47 18 THR HG2 H 1.24 0.03 1 87 47 18 THR CB C 69.9 0.20 1 88 47 18 THR CG2 C 21.4 0.20 1 89 48 19 PRO HA H 4.36 0.03 1 90 48 19 PRO HB2 H 1.84 0.03 2 91 48 19 PRO HB3 H 2.18 0.03 2 92 48 19 PRO HG2 H 2.03 0.03 1 93 48 19 PRO HG3 H 2.03 0.03 1 94 48 19 PRO HD2 H 3.70 0.03 2 95 48 19 PRO HD3 H 3.83 0.03 2 96 48 19 PRO C C 176.5 0.20 1 97 48 19 PRO CA C 63.1 0.20 1 98 48 19 PRO CB C 31.9 0.20 1 99 48 19 PRO CG C 27.4 0.20 1 100 48 19 PRO CD C 51.1 0.20 1 101 49 20 VAL H H 8.09 0.03 1 102 49 20 VAL HA H 3.83 0.03 1 103 49 20 VAL HB H 1.79 0.03 1 104 49 20 VAL HG1 H 0.86 0.03 2 105 49 20 VAL HG2 H 0.65 0.03 2 106 49 20 VAL C C 175.0 0.20 1 107 49 20 VAL CA C 61.7 0.20 1 108 49 20 VAL CB C 33.0 0.20 1 109 49 20 VAL CG1 C 20.8 0.20 2 110 49 20 VAL CG2 C 21.6 0.20 2 111 49 20 VAL N N 121.6 0.20 1 112 50 21 ARG H H 7.58 0.03 1 113 50 21 ARG HA H 4.08 0.03 1 114 50 21 ARG HB2 H 1.62 0.03 2 115 50 21 ARG HB3 H 1.74 0.03 2 116 50 21 ARG HG2 H 1.09 0.03 2 117 50 21 ARG HG3 H 1.26 0.03 2 118 50 21 ARG HD2 H 2.92 0.03 1 119 50 21 ARG HD3 H 2.92 0.03 1 120 50 21 ARG C C 174.7 0.20 1 121 50 21 ARG CA C 56.2 0.20 1 122 50 21 ARG CB C 31.4 0.20 1 123 50 21 ARG CG C 26.9 0.20 1 124 50 21 ARG CD C 43.1 0.20 1 125 50 21 ARG N N 128.6 0.20 1 126 51 22 ILE H H 8.48 0.03 1 127 51 22 ILE HA H 4.60 0.03 1 128 51 22 ILE HB H 1.62 0.03 1 129 51 22 ILE HG12 H 0.68 0.03 2 130 51 22 ILE HG13 H 1.55 0.03 2 131 51 22 ILE HG2 H 0.65 0.03 1 132 51 22 ILE HD1 H 0.62 0.03 1 133 51 22 ILE C C 176.0 0.20 1 134 51 22 ILE CA C 60.3 0.20 1 135 51 22 ILE CB C 38.6 0.20 1 136 51 22 ILE CG1 C 27.9 0.20 1 137 51 22 ILE CG2 C 18.1 0.20 1 138 51 22 ILE CD1 C 13.4 0.20 1 139 51 22 ILE N N 124.4 0.20 1 140 52 23 TYR H H 9.40 0.03 1 141 52 23 TYR HA H 4.69 0.03 1 142 52 23 TYR HB2 H 2.49 0.03 2 143 52 23 TYR HB3 H 2.89 0.03 2 144 52 23 TYR HD1 H 6.92 0.03 1 145 52 23 TYR HD2 H 6.92 0.03 1 146 52 23 TYR HE1 H 6.50 0.03 1 147 52 23 TYR HE2 H 6.50 0.03 1 148 52 23 TYR C C 175.4 0.20 1 149 52 23 TYR CA C 57.6 0.20 1 150 52 23 TYR CB C 40.5 0.20 1 151 52 23 TYR CD1 C 133.0 0.20 1 152 52 23 TYR CD2 C 133.0 0.20 1 153 52 23 TYR CE1 C 117.5 0.20 1 154 52 23 TYR CE2 C 117.5 0.20 1 155 52 23 TYR N N 128.9 0.20 1 156 53 24 THR H H 9.40 0.03 1 157 53 24 THR HA H 4.59 0.03 1 158 53 24 THR HB H 4.41 0.03 1 159 53 24 THR HG2 H 1.13 0.03 1 160 53 24 THR C C 174.2 0.20 1 161 53 24 THR CA C 62.0 0.20 1 162 53 24 THR CB C 69.8 0.20 1 163 53 24 THR CG2 C 21.9 0.20 1 164 53 24 THR N N 112.2 0.20 1 165 54 25 ASN H H 7.96 0.03 1 166 54 25 ASN HA H 4.95 0.03 1 167 54 25 ASN HB2 H 2.83 0.03 2 168 54 25 ASN HB3 H 2.96 0.03 2 169 54 25 ASN HD21 H 6.69 0.03 2 170 54 25 ASN C C 175.1 0.20 1 171 54 25 ASN CA C 52.5 0.20 1 172 54 25 ASN CB C 41.3 0.20 1 173 54 25 ASN N N 119.6 0.20 1 174 55 26 ALA H H 9.25 0.03 1 175 55 26 ALA HA H 3.82 0.03 1 176 55 26 ALA HB H 1.46 0.03 1 177 55 26 ALA C C 180.0 0.20 1 178 55 26 ALA CA C 54.9 0.20 1 179 55 26 ALA CB C 18.1 0.20 1 180 55 26 ALA N N 127.2 0.20 1 181 56 27 GLU H H 8.89 0.03 1 182 56 27 GLU HA H 4.08 0.03 1 183 56 27 GLU HB2 H 2.04 0.03 1 184 56 27 GLU HB3 H 2.04 0.03 1 185 56 27 GLU HG2 H 2.35 0.03 1 186 56 27 GLU HG3 H 2.35 0.03 1 187 56 27 GLU C C 179.1 0.20 1 188 56 27 GLU CA C 59.2 0.20 1 189 56 27 GLU CB C 29.0 0.20 1 190 56 27 GLU CG C 36.6 0.20 1 191 56 27 GLU N N 119.4 0.20 1 192 57 28 GLU H H 7.85 0.03 1 193 57 28 GLU HA H 4.13 0.03 1 194 57 28 GLU HB2 H 2.25 0.03 1 195 57 28 GLU HB3 H 2.25 0.03 1 196 57 28 GLU HG2 H 2.38 0.03 2 197 57 28 GLU HG3 H 2.50 0.03 2 198 57 28 GLU C C 177.0 0.20 1 199 57 28 GLU CA C 58.1 0.20 1 200 57 28 GLU CB C 30.9 0.20 1 201 57 28 GLU CG C 37.8 0.20 1 202 57 28 GLU N N 117.0 0.20 1 203 58 29 LEU H H 7.40 0.03 1 204 58 29 LEU HA H 4.00 0.03 1 205 58 29 LEU HB2 H 1.54 0.03 1 206 58 29 LEU HB3 H 1.54 0.03 1 207 58 29 LEU HG H 0.85 0.03 1 208 58 29 LEU HD1 H -0.22 0.03 2 209 58 29 LEU HD2 H 0.12 0.03 2 210 58 29 LEU C C 176.6 0.20 1 211 58 29 LEU CA C 54.2 0.20 1 212 58 29 LEU CB C 42.2 0.20 1 213 58 29 LEU CG C 26.9 0.20 1 214 58 29 LEU CD1 C 22.3 0.20 2 215 58 29 LEU CD2 C 25.7 0.20 2 216 58 29 LEU N N 116.5 0.20 1 217 59 30 VAL H H 6.99 0.03 1 218 59 30 VAL HA H 3.76 0.03 1 219 59 30 VAL HB H 2.05 0.03 1 220 59 30 VAL HG1 H 0.97 0.03 2 221 59 30 VAL HG2 H 1.10 0.03 2 222 59 30 VAL C C 177.7 0.20 1 223 59 30 VAL CA C 65.0 0.20 1 224 59 30 VAL CB C 31.6 0.20 1 225 59 30 VAL CG1 C 20.8 0.20 2 226 59 30 VAL CG2 C 22.4 0.20 2 227 59 30 VAL N N 119.9 0.20 1 228 60 31 GLY H H 8.90 0.03 1 229 60 31 GLY HA2 H 3.75 0.03 1 230 60 31 GLY HA3 H 4.20 0.03 2 231 60 31 GLY C C 174.2 0.20 1 232 60 31 GLY CA C 45.2 0.20 1 233 60 31 GLY N N 115.2 0.20 1 234 61 32 LYS H H 8.02 0.03 1 235 61 32 LYS HA H 4.84 0.03 1 236 61 32 LYS HB2 H 1.62 0.03 2 237 61 32 LYS HB3 H 1.98 0.03 2 238 61 32 LYS HG2 H 1.33 0.03 2 239 61 32 LYS HG3 H 1.34 0.03 2 240 61 32 LYS HD2 H 1.54 0.03 2 241 61 32 LYS HD3 H 1.65 0.03 2 242 61 32 LYS C C 173.4 0.20 1 243 61 32 LYS CA C 53.1 0.20 1 244 61 32 LYS CB C 32.8 0.20 1 245 61 32 LYS CD C 29.5 0.20 1 246 61 32 LYS N N 121.5 0.20 1 247 62 33 PRO HA H 4.46 0.03 1 248 62 33 PRO HB2 H 1.92 0.03 2 249 62 33 PRO HB3 H 2.14 0.03 2 250 62 33 PRO HG2 H 1.91 0.03 2 251 62 33 PRO HG3 H 2.17 0.03 2 252 62 33 PRO HD2 H 3.75 0.03 2 253 62 33 PRO HD3 H 3.83 0.03 2 254 62 33 PRO C C 175.8 0.20 1 255 62 33 PRO CA C 62.6 0.20 1 256 62 33 PRO CB C 31.4 0.20 1 257 62 33 PRO CG C 27.6 0.20 1 258 62 33 PRO CD C 50.4 0.20 1 259 63 34 PHE H H 7.77 0.03 1 260 63 34 PHE HA H 5.57 0.03 1 261 63 34 PHE HB2 H 2.63 0.03 2 262 63 34 PHE HB3 H 3.02 0.03 2 263 63 34 PHE HD1 H 7.05 0.03 1 264 63 34 PHE HD2 H 7.05 0.03 1 265 63 34 PHE HE1 H 7.27 0.03 1 266 63 34 PHE HE2 H 7.27 0.03 1 267 63 34 PHE HZ H 7.24 0.03 1 268 63 34 PHE C C 173.8 0.20 1 269 63 34 PHE CA C 55.8 0.20 1 270 63 34 PHE CB C 43.0 0.20 1 271 63 34 PHE CD1 C 133.1 0.20 1 272 63 34 PHE CD2 C 133.1 0.20 1 273 63 34 PHE CE1 C 131.5 0.20 1 274 63 34 PHE CE2 C 131.5 0.20 1 275 63 34 PHE CZ C 130.0 0.20 1 276 63 34 PHE N N 116.4 0.20 1 277 64 35 ARG H H 8.50 0.03 1 278 64 35 ARG HA H 4.62 0.03 1 279 64 35 ARG HB2 H 1.75 0.03 2 280 64 35 ARG HB3 H 1.84 0.03 2 281 64 35 ARG HG2 H 1.70 0.03 2 282 64 35 ARG HG3 H 1.60 0.03 2 283 64 35 ARG HD2 H 3.22 0.03 2 284 64 35 ARG HD3 H 3.23 0.03 2 285 64 35 ARG C C 175.0 0.20 1 286 64 35 ARG CA C 54.4 0.20 1 287 64 35 ARG CB C 33.0 0.20 1 288 64 35 ARG CG C 27.4 0.20 1 289 64 35 ARG CD C 43.4 0.20 1 290 64 35 ARG N N 119.4 0.20 1 291 65 36 ASP H H 8.93 0.03 1 292 65 36 ASP HA H 4.89 0.03 1 293 65 36 ASP HB2 H 2.56 0.03 2 294 65 36 ASP HB3 H 2.97 0.03 2 295 65 36 ASP C C 176.5 0.20 1 296 65 36 ASP CA C 54.0 0.20 1 297 65 36 ASP CB C 41.7 0.20 1 298 65 36 ASP N N 126.0 0.20 1 299 66 37 LEU H H 9.44 0.03 1 300 66 37 LEU HA H 4.42 0.03 1 301 66 37 LEU HB2 H 1.54 0.03 2 302 66 37 LEU HB3 H 1.68 0.03 2 303 66 37 LEU HG H 1.64 0.03 1 304 66 37 LEU HD1 H 0.82 0.03 2 305 66 37 LEU HD2 H 0.80 0.03 2 306 66 37 LEU C C 176.9 0.20 1 307 66 37 LEU CA C 54.6 0.20 1 308 66 37 LEU CB C 42.3 0.20 1 309 66 37 LEU CG C 27.1 0.20 1 310 66 37 LEU CD1 C 22.4 0.20 2 311 66 37 LEU CD2 C 25.9 0.20 2 312 66 37 LEU N N 127.1 0.20 1 313 67 38 GLY H H 8.47 0.03 1 314 67 38 GLY HA2 H 3.83 0.03 1 315 67 38 GLY HA3 H 4.54 0.03 2 316 67 38 GLY C C 172.5 0.20 1 317 67 38 GLY CA C 43.8 0.20 1 318 67 38 GLY N N 109.1 0.20 1 319 68 39 GLU H H 8.16 0.03 1 320 68 39 GLU HA H 4.78 0.03 1 321 68 39 GLU HB2 H 1.93 0.03 2 322 68 39 GLU HB3 H 2.02 0.03 2 323 68 39 GLU HG2 H 2.17 0.03 2 324 68 39 GLU HG3 H 2.34 0.03 2 325 68 39 GLU C C 176.1 0.20 1 326 68 39 GLU CA C 57.3 0.20 1 327 68 39 GLU CB C 31.6 0.20 1 328 68 39 GLU CG C 37.7 0.20 1 329 68 39 GLU N N 118.5 0.20 1 330 69 40 VAL H H 8.91 0.03 1 331 69 40 VAL HA H 4.63 0.03 1 332 69 40 VAL HB H 2.01 0.03 1 333 69 40 VAL HG1 H 0.68 0.03 2 334 69 40 VAL HG2 H 0.94 0.03 2 335 69 40 VAL C C 171.5 0.20 1 336 69 40 VAL CA C 59.6 0.20 1 337 69 40 VAL CB C 35.2 0.20 1 338 69 40 VAL CG1 C 20.4 0.20 2 339 69 40 VAL CG2 C 22.4 0.20 2 340 69 40 VAL N N 121.2 0.20 1 341 70 41 SER H H 8.32 0.03 1 342 70 41 SER HA H 5.74 0.03 1 343 70 41 SER HB2 H 3.74 0.03 2 344 70 41 SER HB3 H 3.80 0.03 2 345 70 41 SER C C 173.2 0.20 1 346 70 41 SER CA C 56.2 0.20 1 347 70 41 SER CB C 67.6 0.20 1 348 70 41 SER N N 118.1 0.20 1 349 71 42 GLY H H 8.56 0.03 1 350 71 42 GLY HA2 H 3.98 0.03 1 351 71 42 GLY HA3 H 4.36 0.03 2 352 71 42 GLY C C 172.0 0.20 1 353 71 42 GLY CA C 45.1 0.20 1 354 71 42 GLY N N 106.5 0.20 1 355 72 43 ASP H H 7.94 0.03 1 356 72 43 ASP HA H 5.86 0.03 1 357 72 43 ASP HB2 H 2.65 0.03 1 358 72 43 ASP HB3 H 2.65 0.03 1 359 72 43 ASP C C 174.1 0.20 1 360 72 43 ASP CA C 52.6 0.20 1 361 72 43 ASP CB C 46.1 0.20 1 362 72 43 ASP N N 118.4 0.20 1 363 73 44 SER H H 8.52 0.03 1 364 73 44 SER HA H 4.54 0.03 1 365 73 44 SER HB2 H 3.46 0.03 2 366 73 44 SER HB3 H 3.82 0.03 2 367 73 44 SER C C 173.1 0.20 1 368 73 44 SER CA C 57.5 0.20 1 369 73 44 SER CB C 64.9 0.20 1 370 73 44 SER N N 111.7 0.20 1 371 74 45 CYS HA H 4.88 0.03 1 372 74 45 CYS HB2 H 3.17 0.03 2 373 74 45 CYS HB3 H 3.30 0.03 2 374 74 45 CYS C C 173.7 0.20 1 375 74 45 CYS CA C 55.3 0.20 1 376 74 45 CYS CB C 45.1 0.20 1 377 75 46 GLN H H 8.98 0.03 1 378 75 46 GLN HA H 4.72 0.03 1 379 75 46 GLN HB2 H 1.61 0.03 2 380 75 46 GLN HB3 H 2.48 0.03 2 381 75 46 GLN HG2 H 2.05 0.03 2 382 75 46 GLN HG3 H 2.22 0.03 2 383 75 46 GLN C C 175.0 0.20 1 384 75 46 GLN CA C 54.2 0.20 1 385 75 46 GLN CB C 28.5 0.20 1 386 75 46 GLN CG C 34.0 0.20 1 387 75 46 GLN N N 132.8 0.20 1 388 76 47 ALA H H 9.56 0.03 1 389 76 47 ALA HA H 4.50 0.03 1 390 76 47 ALA HB H 1.56 0.03 1 391 76 47 ALA C C 177.2 0.20 1 392 76 47 ALA CA C 56.7 0.20 1 393 76 47 ALA CB C 18.6 0.20 1 394 76 47 ALA N N 132.8 0.20 1 395 77 48 SER H H 8.36 0.03 1 396 77 48 SER HA H 4.85 0.03 1 397 77 48 SER HB2 H 3.76 0.03 2 398 77 48 SER HB3 H 3.97 0.03 2 399 77 48 SER C C 174.6 0.20 1 400 77 48 SER CA C 55.8 0.20 1 401 77 48 SER CB C 66.9 0.20 1 402 77 48 SER N N 111.3 0.20 1 403 78 49 ASN H H 6.82 0.03 1 404 78 49 ASN HA H 3.67 0.03 1 405 78 49 ASN HB2 H 1.51 0.03 2 406 78 49 ASN HB3 H 2.41 0.03 2 407 78 49 ASN HD21 H 6.82 0.03 2 408 78 49 ASN HD22 H 6.68 0.03 2 409 78 49 ASN C C 175.1 0.20 1 410 78 49 ASN CA C 55.2 0.20 1 411 78 49 ASN CB C 36.3 0.20 1 412 78 49 ASN ND2 N 109.5 0.20 1 413 79 50 GLN H H 7.74 0.03 1 414 79 50 GLN HA H 4.28 0.03 1 415 79 50 GLN HB2 H 1.77 0.03 2 416 79 50 GLN HB3 H 2.18 0.03 2 417 79 50 GLN HG2 H 2.28 0.03 1 418 79 50 GLN HG3 H 2.28 0.03 1 419 79 50 GLN HE21 H 6.70 0.03 2 420 79 50 GLN HE22 H 6.81 0.03 2 421 79 50 GLN C C 176.3 0.20 1 422 79 50 GLN CA C 55.8 0.20 1 423 79 50 GLN CB C 29.5 0.20 1 424 79 50 GLN CG C 34.0 0.20 1 425 79 50 GLN N N 116.4 0.20 1 426 80 51 ASP H H 7.42 0.03 1 427 80 51 ASP HA H 4.83 0.03 1 428 80 51 ASP HB2 H 2.91 0.03 2 429 80 51 ASP HB3 H 3.14 0.03 2 430 80 51 ASP C C 175.7 0.20 1 431 80 51 ASP CA C 54.1 0.20 1 432 80 51 ASP CB C 43.6 0.20 1 433 80 51 ASP N N 120.1 0.20 1 434 81 52 SER H H 8.63 0.03 1 435 81 52 SER HA H 4.56 0.03 1 436 81 52 SER HB2 H 3.82 0.03 2 437 81 52 SER HB3 H 3.97 0.03 2 438 81 52 SER C C 171.7 0.20 1 439 81 52 SER CA C 58.2 0.20 1 440 81 52 SER CB C 62.5 0.20 1 441 81 52 SER N N 117.3 0.20 1 442 82 53 PRO HA H 4.21 0.03 1 443 82 53 PRO HD2 H 3.80 0.03 2 444 82 53 PRO HD3 H 3.65 0.03 2 445 82 53 PRO CA C 64.6 0.20 1 446 82 53 PRO CD C 50.6 0.20 1 447 83 54 PRO HA H 4.22 0.03 1 448 83 54 PRO HB2 H 1.70 0.03 2 449 83 54 PRO HB3 H 2.18 0.03 2 450 83 54 PRO HG2 H 1.73 0.03 2 451 83 54 PRO HG3 H 1.84 0.03 2 452 83 54 PRO HD2 H 3.44 0.03 2 453 83 54 PRO HD3 H 4.06 0.03 2 454 83 54 PRO C C 175.7 0.20 1 455 83 54 PRO CA C 62.6 0.20 1 456 83 54 PRO CB C 32.8 0.20 1 457 83 54 PRO CG C 27.4 0.20 1 458 83 54 PRO CD C 49.2 0.20 1 459 84 55 SER H H 8.47 0.03 1 460 84 55 SER HA H 4.78 0.03 1 461 84 55 SER HB2 H 3.71 0.03 2 462 84 55 SER HB3 H 3.85 0.03 2 463 84 55 SER C C 176.0 0.20 1 464 84 55 SER CA C 55.1 0.20 1 465 84 55 SER CB C 63.4 0.20 1 466 84 55 SER N N 114.6 0.20 1 467 85 56 ILE H H 9.32 0.03 1 468 85 56 ILE HA H 3.75 0.03 1 469 85 56 ILE HB H 2.07 0.03 1 470 85 56 ILE HG12 H 0.84 0.03 2 471 85 56 ILE HG13 H 1.59 0.03 2 472 85 56 ILE HG2 H 0.84 0.03 1 473 85 56 ILE HD1 H 0.77 0.03 1 474 85 56 ILE C C 175.3 0.20 1 475 85 56 ILE CA C 66.7 0.20 1 476 85 56 ILE CB C 34.9 0.20 1 477 85 56 ILE CG1 C 30.7 0.20 1 478 85 56 ILE CG2 C 17.7 0.20 1 479 85 56 ILE CD1 C 12.5 0.20 1 480 85 56 ILE N N 130.5 0.20 1 481 86 57 PRO HA H 4.08 0.03 1 482 86 57 PRO HB2 H 1.70 0.03 2 483 86 57 PRO HB3 H 2.31 0.03 2 484 86 57 PRO HG2 H 1.89 0.03 2 485 86 57 PRO HG3 H 2.13 0.03 2 486 86 57 PRO HD2 H 3.65 0.03 2 487 86 57 PRO HD3 H 3.99 0.03 2 488 86 57 PRO C C 179.6 0.20 1 489 86 57 PRO CA C 66.8 0.20 1 490 86 57 PRO CB C 31.2 0.20 1 491 86 57 PRO CG C 28.3 0.20 1 492 86 57 PRO CD C 49.6 0.20 1 493 87 58 THR H H 7.96 0.03 1 494 87 58 THR HA H 3.92 0.03 1 495 87 58 THR HB H 4.22 0.03 1 496 87 58 THR HG2 H 1.29 0.03 1 497 87 58 THR C C 175.3 0.20 1 498 87 58 THR CA C 66.9 0.20 1 499 87 58 THR CB C 68.4 0.20 1 500 87 58 THR CG2 C 21.5 0.20 1 501 87 58 THR N N 116.3 0.20 1 502 88 59 ALA H H 8.01 0.03 1 503 88 59 ALA HA H 3.74 0.03 1 504 88 59 ALA HB H 1.31 0.03 1 505 88 59 ALA C C 179.1 0.20 1 506 88 59 ALA CA C 56.0 0.20 1 507 88 59 ALA CB C 17.9 0.20 1 508 88 59 ALA N N 126.2 0.20 1 509 89 60 ARG H H 8.83 0.03 1 510 89 60 ARG HA H 3.60 0.03 1 511 89 60 ARG HB2 H 1.82 0.03 2 512 89 60 ARG HB3 H 1.91 0.03 2 513 89 60 ARG HG2 H 1.37 0.03 2 514 89 60 ARG HG3 H 1.59 0.03 2 515 89 60 ARG HD2 H 3.06 0.03 2 516 89 60 ARG HD3 H 3.14 0.03 2 517 89 60 ARG C C 177.9 0.20 1 518 89 60 ARG CA C 60.5 0.20 1 519 89 60 ARG CB C 31.1 0.20 1 520 89 60 ARG CG C 29.2 0.20 1 521 89 60 ARG CD C 44.1 0.20 1 522 89 60 ARG N N 119.0 0.20 1 523 90 61 LYS H H 7.96 0.03 1 524 90 61 LYS HA H 4.46 0.03 1 525 90 61 LYS HB2 H 1.95 0.03 2 526 90 61 LYS HB3 H 2.02 0.03 2 527 90 61 LYS HG2 H 1.48 0.03 2 528 90 61 LYS HG3 H 1.56 0.03 2 529 90 61 LYS HE2 H 2.94 0.03 1 530 90 61 LYS HE3 H 2.94 0.03 1 531 90 61 LYS C C 179.7 0.20 1 532 90 61 LYS CA C 58.8 0.20 1 533 90 61 LYS CB C 32.1 0.20 1 534 90 61 LYS CG C 25.0 0.20 1 535 90 61 LYS CD C 29.2 0.20 1 536 90 61 LYS CE C 42.0 0.20 1 537 90 61 LYS N N 120.5 0.20 1 538 91 62 ARG H H 8.60 0.03 1 539 91 62 ARG HA H 3.99 0.03 1 540 91 62 ARG HB2 H 1.90 0.03 2 541 91 62 ARG HB3 H 2.07 0.03 2 542 91 62 ARG HG2 H 1.81 0.03 2 543 91 62 ARG HG3 H 1.97 0.03 2 544 91 62 ARG HD2 H 3.34 0.03 1 545 91 62 ARG HD3 H 3.34 0.03 1 546 91 62 ARG C C 178.3 0.20 1 547 91 62 ARG CA C 59.8 0.20 1 548 91 62 ARG CB C 29.3 0.20 1 549 91 62 ARG CG C 28.5 0.20 1 550 91 62 ARG CD C 43.6 0.20 1 551 91 62 ARG N N 119.4 0.20 1 552 92 63 MET H H 8.14 0.03 1 553 92 63 MET HA H 3.86 0.03 1 554 92 63 MET HB2 H 1.82 0.03 2 555 92 63 MET HB3 H 2.56 0.03 2 556 92 63 MET HG2 H 2.00 0.03 2 557 92 63 MET HG3 H 1.84 0.03 2 558 92 63 MET HE H 1.75 0.03 1 559 92 63 MET C C 177.7 0.20 1 560 92 63 MET CA C 59.4 0.20 1 561 92 63 MET CB C 32.3 0.20 1 562 92 63 MET CG C 31.9 0.20 1 563 92 63 MET CE C 17.5 0.20 1 564 92 63 MET N N 121.3 0.20 1 565 93 64 GLN H H 8.10 0.03 1 566 93 64 GLN HA H 3.60 0.03 1 567 93 64 GLN HB2 H 2.23 0.03 2 568 93 64 GLN HB3 H 2.54 0.03 2 569 93 64 GLN HG2 H 1.98 0.03 2 570 93 64 GLN HG3 H 2.40 0.03 2 571 93 64 GLN HE21 H 7.12 0.03 2 572 93 64 GLN C C 178.3 0.20 1 573 93 64 GLN CA C 60.6 0.20 1 574 93 64 GLN CB C 30.1 0.20 1 575 93 64 GLN CG C 35.7 0.20 1 576 93 64 GLN N N 119.0 0.20 1 577 94 65 ILE H H 8.45 0.03 1 578 94 65 ILE HA H 3.69 0.03 1 579 94 65 ILE HB H 1.95 0.03 1 580 94 65 ILE HG12 H 1.16 0.03 2 581 94 65 ILE HG13 H 1.74 0.03 2 582 94 65 ILE HG2 H 0.92 0.03 1 583 94 65 ILE HD1 H 0.84 0.03 1 584 94 65 ILE C C 179.5 0.20 1 585 94 65 ILE CA C 64.9 0.20 1 586 94 65 ILE CB C 38.0 0.20 1 587 94 65 ILE CG1 C 29.1 0.20 1 588 94 65 ILE CG2 C 17.2 0.20 1 589 94 65 ILE CD1 C 13.1 0.20 1 590 94 65 ILE N N 121.5 0.20 1 591 95 66 ASN H H 8.62 0.03 1 592 95 66 ASN HA H 4.53 0.03 1 593 95 66 ASN HB2 H 2.80 0.03 2 594 95 66 ASN HB3 H 2.88 0.03 2 595 95 66 ASN HD21 H 6.90 0.03 2 596 95 66 ASN HD22 H 8.05 0.03 2 597 95 66 ASN C C 174.1 0.20 1 598 95 66 ASN CA C 55.9 0.20 1 599 95 66 ASN CB C 37.0 0.20 1 600 95 66 ASN N N 121.4 0.20 1 601 95 66 ASN ND2 N 111.5 0.20 1 602 96 67 ALA H H 8.52 0.03 1 603 96 67 ALA HA H 4.09 0.03 1 604 96 67 ALA HB H 1.37 0.03 1 605 96 67 ALA C C 179.7 0.20 1 606 96 67 ALA CA C 54.9 0.20 1 607 96 67 ALA CB C 17.6 0.20 1 608 96 67 ALA N N 123.9 0.20 1 609 97 68 SER H H 8.30 0.03 1 610 97 68 SER HA H 4.30 0.03 1 611 97 68 SER HB2 H 4.09 0.03 2 612 97 68 SER HB3 H 4.13 0.03 2 613 97 68 SER C C 178.9 0.20 1 614 97 68 SER CA C 61.8 0.20 1 615 97 68 SER CB C 62.7 0.20 1 616 97 68 SER N N 116.6 0.20 1 617 98 69 LYS H H 7.76 0.03 1 618 98 69 LYS HA H 4.21 0.03 1 619 98 69 LYS HB2 H 2.04 0.03 2 620 98 69 LYS HB3 H 2.05 0.03 2 621 98 69 LYS HG2 H 1.75 0.03 2 622 98 69 LYS HG3 H 1.54 0.03 2 623 98 69 LYS HE2 H 2.98 0.03 1 624 98 69 LYS HE3 H 2.98 0.03 1 625 98 69 LYS C C 177.8 0.20 1 626 98 69 LYS CA C 59.1 0.20 1 627 98 69 LYS CB C 32.3 0.20 1 628 98 69 LYS CG C 25.7 0.20 1 629 98 69 LYS CD C 29.5 0.20 1 630 98 69 LYS CE C 42.3 0.20 1 631 98 69 LYS N N 122.7 0.20 1 632 99 70 MET H H 7.37 0.03 1 633 99 70 MET HA H 4.39 0.03 1 634 99 70 MET HB2 H 2.14 0.03 2 635 99 70 MET HB3 H 2.35 0.03 2 636 99 70 MET HG2 H 2.62 0.03 1 637 99 70 MET HG3 H 2.62 0.03 1 638 99 70 MET HE H 1.95 0.03 1 639 99 70 MET C C 174.2 0.20 1 640 99 70 MET CA C 55.8 0.20 1 641 99 70 MET CB C 33.8 0.20 1 642 99 70 MET CG C 31.3 0.20 1 643 99 70 MET CE C 16.7 0.20 1 644 99 70 MET N N 117.3 0.20 1 645 100 71 LYS H H 7.86 0.03 1 646 100 71 LYS HA H 3.89 0.03 1 647 100 71 LYS HB2 H 2.00 0.03 2 648 100 71 LYS HB3 H 2.24 0.03 2 649 100 71 LYS HG2 H 1.37 0.03 1 650 100 71 LYS HG3 H 1.37 0.03 1 651 100 71 LYS HD2 H 1.51 0.03 1 652 100 71 LYS HD3 H 1.51 0.03 1 653 100 71 LYS HE2 H 3.06 0.03 2 654 100 71 LYS HE3 H 3.07 0.03 2 655 100 71 LYS C C 175.6 0.20 1 656 100 71 LYS CA C 57.5 0.20 1 657 100 71 LYS CB C 28.1 0.20 1 658 100 71 LYS CG C 25.2 0.20 1 659 100 71 LYS CD C 29.0 0.20 1 660 100 71 LYS CE C 42.4 0.20 1 661 100 71 LYS N N 110.5 0.20 1 662 101 72 ALA H H 7.49 0.03 1 663 101 72 ALA HA H 4.24 0.03 1 664 101 72 ALA HB H 1.53 0.03 1 665 101 72 ALA C C 176.8 0.20 1 666 101 72 ALA CA C 51.7 0.20 1 667 101 72 ALA CB C 22.4 0.20 1 668 101 72 ALA N N 120.4 0.20 1 669 102 73 ASN H H 8.69 0.03 1 670 102 73 ASN HA H 4.89 0.03 1 671 102 73 ASN HB2 H 2.86 0.03 2 672 102 73 ASN HB3 H 3.35 0.03 2 673 102 73 ASN HD21 H 7.51 0.03 2 674 102 73 ASN HD22 H 7.52 0.03 2 675 102 73 ASN C C 175.6 0.20 1 676 102 73 ASN CA C 52.0 0.20 1 677 102 73 ASN CB C 38.5 0.20 1 678 102 73 ASN N N 114.8 0.20 1 679 102 73 ASN ND2 N 109.0 0.20 1 680 103 74 ALA H H 8.40 0.03 1 681 103 74 ALA HA H 5.31 0.03 1 682 103 74 ALA HB H 1.50 0.03 1 683 103 74 ALA C C 175.2 0.20 1 684 103 74 ALA CA C 51.6 0.20 1 685 103 74 ALA CB C 23.1 0.20 1 686 103 74 ALA N N 121.8 0.20 1 687 104 75 VAL H H 8.88 0.03 1 688 104 75 VAL HA H 4.88 0.03 1 689 104 75 VAL HB H 1.60 0.03 1 690 104 75 VAL HG1 H 0.61 0.03 2 691 104 75 VAL HG2 H 0.59 0.03 2 692 104 75 VAL C C 173.7 0.20 1 693 104 75 VAL CA C 59.8 0.20 1 694 104 75 VAL CB C 36.9 0.20 1 695 104 75 VAL CG1 C 21.5 0.20 2 696 104 75 VAL CG2 C 23.0 0.20 2 697 104 75 VAL N N 117.8 0.20 1 698 105 76 LEU H H 8.83 0.03 1 699 105 76 LEU HA H 4.83 0.03 1 700 105 76 LEU HB2 H 1.00 0.03 2 701 105 76 LEU HB3 H 1.69 0.03 2 702 105 76 LEU HG H 1.22 0.03 1 703 105 76 LEU HD1 H 0.51 0.03 2 704 105 76 LEU HD2 H 0.78 0.03 2 705 105 76 LEU C C 174.5 0.20 1 706 105 76 LEU CA C 53.1 0.20 1 707 105 76 LEU CB C 43.1 0.20 1 708 105 76 LEU CG C 27.1 0.20 1 709 105 76 LEU CD1 C 22.2 0.20 2 710 105 76 LEU CD2 C 25.8 0.20 2 711 105 76 LEU N N 128.4 0.20 1 712 106 77 LEU H H 8.84 0.03 1 713 106 77 LEU HA H 3.85 0.03 1 714 106 77 LEU HB2 H 1.06 0.03 2 715 106 77 LEU HB3 H 1.83 0.03 2 716 106 77 LEU HG H 1.34 0.03 1 717 106 77 LEU HD1 H 0.86 0.03 2 718 106 77 LEU HD2 H 0.81 0.03 2 719 106 77 LEU C C 175.4 0.20 1 720 106 77 LEU CA C 56.0 0.20 1 721 106 77 LEU CB C 44.0 0.20 1 722 106 77 LEU CG C 27.2 0.20 1 723 106 77 LEU CD1 C 24.8 0.20 2 724 106 77 LEU CD2 C 26.4 0.20 2 725 106 77 LEU N N 129.9 0.20 1 726 107 78 HIS H H 9.56 0.03 1 727 107 78 HIS HA H 4.97 0.03 1 728 107 78 HIS HB2 H 3.07 0.03 2 729 107 78 HIS HB3 H 3.16 0.03 2 730 107 78 HIS HD2 H 6.76 0.03 1 731 107 78 HIS HE1 H 7.69 0.03 1 732 107 78 HIS C C 176.0 0.20 1 733 107 78 HIS CA C 57.1 0.20 1 734 107 78 HIS CB C 31.0 0.20 1 735 107 78 HIS CD2 C 119.0 0.20 1 736 107 78 HIS CE1 C 139.1 0.20 1 737 107 78 HIS N N 126.4 0.20 1 738 108 79 SER H H 7.80 0.03 1 739 108 79 SER HA H 4.60 0.03 1 740 108 79 SER HB2 H 3.84 0.03 2 741 108 79 SER HB3 H 3.98 0.03 2 742 108 79 SER C C 173.5 0.20 1 743 108 79 SER CA C 58.1 0.20 1 744 108 79 SER CB C 64.6 0.20 1 745 108 79 SER N N 108.6 0.20 1 746 109 80 CYS H H 8.54 0.03 1 747 109 80 CYS HA H 5.90 0.03 1 748 109 80 CYS HB2 H 2.58 0.03 2 749 109 80 CYS HB3 H 3.24 0.03 2 750 109 80 CYS C C 173.3 0.20 1 751 109 80 CYS CA C 56.5 0.20 1 752 109 80 CYS CB C 48.8 0.20 1 753 109 80 CYS N N 118.3 0.20 1 754 110 81 GLU H H 8.68 0.03 1 755 110 81 GLU HA H 4.74 0.03 1 756 110 81 GLU HB2 H 1.91 0.03 2 757 110 81 GLU HB3 H 2.06 0.03 2 758 110 81 GLU HG2 H 2.14 0.03 2 759 110 81 GLU HG3 H 2.23 0.03 2 760 110 81 GLU C C 174.4 0.20 1 761 110 81 GLU CA C 54.8 0.20 1 762 110 81 GLU CB C 34.0 0.20 1 763 110 81 GLU CG C 35.4 0.20 1 764 110 81 GLU N N 120.3 0.20 1 765 111 82 VAL H H 8.84 0.03 1 766 111 82 VAL HA H 4.95 0.03 1 767 111 82 VAL HB H 1.97 0.03 1 768 111 82 VAL HG1 H 0.90 0.03 2 769 111 82 VAL HG2 H 0.85 0.03 2 770 111 82 VAL C C 175.8 0.20 1 771 111 82 VAL CA C 61.8 0.20 1 772 111 82 VAL CB C 32.3 0.20 1 773 111 82 VAL CG1 C 21.5 0.20 2 774 111 82 VAL CG2 C 22.1 0.20 2 775 111 82 VAL N N 122.3 0.20 1 776 112 83 THR H H 9.21 0.03 1 777 112 83 THR HA H 4.90 0.03 1 778 112 83 THR HB H 4.13 0.03 1 779 112 83 THR HG2 H 1.20 0.03 1 780 112 83 THR C C 173.4 0.20 1 781 112 83 THR CA C 59.6 0.20 1 782 112 83 THR CB C 71.5 0.20 1 783 112 83 THR CG2 C 20.5 0.20 1 784 112 83 THR N N 121.6 0.20 1 785 113 84 SER HA H 4.91 0.03 1 786 113 84 SER HB2 H 3.74 0.03 2 787 113 84 SER HB3 H 3.89 0.03 2 788 113 84 SER C C 175.0 0.20 1 789 113 84 SER CA C 57.9 0.20 1 790 113 84 SER CB C 65.0 0.20 1 791 114 85 GLY H H 8.55 0.03 1 792 114 85 GLY HA2 H 3.92 0.03 1 793 114 85 GLY HA3 H 3.94 0.03 2 794 114 85 GLY C C 175.0 0.20 1 795 114 85 GLY CA C 46.2 0.20 1 796 114 85 GLY N N 109.6 0.20 1 797 115 86 THR H H 8.46 0.03 1 798 115 86 THR HA H 4.55 0.03 1 799 115 86 THR HB H 4.15 0.03 1 800 115 86 THR HG2 H 1.04 0.03 1 801 115 86 THR C C 172.8 0.20 1 802 115 86 THR CA C 59.9 0.20 1 803 115 86 THR CB C 68.5 0.20 1 804 115 86 THR CG2 C 22.0 0.20 1 805 115 86 THR N N 118.1 0.20 1 806 116 87 PRO HA H 4.21 0.03 1 807 116 87 PRO HB2 H 1.90 0.03 2 808 116 87 PRO HB3 H 2.27 0.03 2 809 116 87 PRO HG2 H 2.27 0.03 1 810 116 87 PRO HG3 H 2.27 0.03 1 811 116 87 PRO HD2 H 3.65 0.03 2 812 116 87 PRO HD3 H 4.01 0.03 2 813 116 87 PRO C C 177.6 0.20 1 814 116 87 PRO CA C 60.1 0.20 1 815 116 87 PRO CB C 31.5 0.20 1 816 116 87 PRO CG C 27.9 0.20 1 817 116 87 PRO CD C 51.0 0.20 1 818 117 88 GLY H H 8.65 0.03 1 819 117 88 GLY HA2 H 3.74 0.03 1 820 117 88 GLY HA3 H 4.20 0.03 2 821 117 88 GLY C C 174.6 0.20 1 822 117 88 GLY CA C 45.2 0.20 1 823 117 88 GLY N N 111.3 0.20 1 824 118 89 CYS H H 7.73 0.03 1 825 118 89 CYS HA H 4.90 0.03 1 826 118 89 CYS HB2 H 2.54 0.03 2 827 118 89 CYS HB3 H 3.02 0.03 2 828 118 89 CYS C C 173.0 0.20 1 829 118 89 CYS CA C 54.8 0.20 1 830 118 89 CYS CB C 44.3 0.20 1 831 118 89 CYS N N 115.5 0.20 1 832 119 90 TYR H H 8.74 0.03 1 833 119 90 TYR HA H 4.30 0.03 1 834 119 90 TYR HB2 H 2.46 0.03 2 835 119 90 TYR HB3 H 3.17 0.03 2 836 119 90 TYR HD1 H 7.03 0.03 1 837 119 90 TYR HD2 H 7.03 0.03 1 838 119 90 TYR HE1 H 6.83 0.03 1 839 119 90 TYR HE2 H 6.83 0.03 1 840 119 90 TYR C C 178.1 0.20 1 841 119 90 TYR CA C 61.8 0.20 1 842 119 90 TYR CB C 38.8 0.20 1 843 119 90 TYR CD1 C 133.7 0.20 1 844 119 90 TYR CD2 C 133.7 0.20 1 845 119 90 TYR CE1 C 118.4 0.20 1 846 119 90 TYR CE2 C 118.4 0.20 1 847 119 90 TYR N N 130.7 0.20 1 848 120 91 ARG H H 7.96 0.03 1 849 120 91 ARG HA H 4.68 0.03 1 850 120 91 ARG HB2 H 2.08 0.03 1 851 120 91 ARG HB3 H 2.08 0.03 1 852 120 91 ARG HG2 H 1.29 0.03 2 853 120 91 ARG HG3 H 1.42 0.03 2 854 120 91 ARG HD2 H 2.81 0.03 2 855 120 91 ARG HD3 H 3.11 0.03 2 856 120 91 ARG C C 174.4 0.20 1 857 120 91 ARG CA C 55.0 0.20 1 858 120 91 ARG CB C 35.7 0.20 1 859 120 91 ARG CG C 27.8 0.20 1 860 120 91 ARG CD C 43.3 0.20 1 861 120 91 ARG N N 114.3 0.20 1 862 121 92 GLN H H 8.85 0.03 1 863 121 92 GLN HA H 5.32 0.03 1 864 121 92 GLN HB2 H 1.59 0.03 2 865 121 92 GLN HB3 H 2.15 0.03 2 866 121 92 GLN HG2 H 2.21 0.03 1 867 121 92 GLN HG3 H 2.21 0.03 1 868 121 92 GLN HE21 H 6.79 0.03 2 869 121 92 GLN C C 174.3 0.20 1 870 121 92 GLN CA C 54.3 0.20 1 871 121 92 GLN CB C 33.3 0.20 1 872 121 92 GLN CG C 34.0 0.20 1 873 121 92 GLN N N 122.7 0.20 1 874 122 93 ALA H H 9.31 0.03 1 875 122 93 ALA HA H 5.41 0.03 1 876 122 93 ALA HB H 1.15 0.03 1 877 122 93 ALA C C 176.1 0.20 1 878 122 93 ALA CA C 50.3 0.20 1 879 122 93 ALA CB C 20.6 0.20 1 880 122 93 ALA N N 129.0 0.20 1 881 123 94 VAL H H 9.06 0.03 1 882 123 94 VAL HA H 4.88 0.03 1 883 123 94 VAL HB H 1.91 0.03 1 884 123 94 VAL HG1 H 0.90 0.03 2 885 123 94 VAL HG2 H 0.83 0.03 2 886 123 94 VAL C C 176.3 0.20 1 887 123 94 VAL CA C 61.2 0.20 1 888 123 94 VAL CB C 35.6 0.20 1 889 123 94 VAL CG1 C 20.5 0.20 2 890 123 94 VAL CG2 C 21.2 0.20 2 891 123 94 VAL N N 121.6 0.20 1 892 124 95 CYS H H 9.13 0.03 1 893 124 95 CYS HA H 5.85 0.03 1 894 124 95 CYS HB2 H 2.47 0.03 2 895 124 95 CYS HB3 H 3.00 0.03 2 896 124 95 CYS C C 172.2 0.20 1 897 124 95 CYS CA C 55.3 0.20 1 898 124 95 CYS CB C 46.2 0.20 1 899 124 95 CYS N N 126.7 0.20 1 900 125 96 ILE H H 8.92 0.03 1 901 125 96 ILE HA H 4.90 0.03 1 902 125 96 ILE HB H 1.76 0.03 1 903 125 96 ILE HG12 H 1.11 0.03 2 904 125 96 ILE HG13 H 1.59 0.03 2 905 125 96 ILE HG2 H 0.97 0.03 1 906 125 96 ILE HD1 H 0.83 0.03 1 907 125 96 ILE C C 174.8 0.20 1 908 125 96 ILE CA C 59.6 0.20 1 909 125 96 ILE CB C 41.7 0.20 1 910 125 96 ILE CG1 C 28.0 0.20 1 911 125 96 ILE CG2 C 17.6 0.20 1 912 125 96 ILE CD1 C 13.4 0.20 1 913 125 96 ILE N N 121.7 0.20 1 914 126 97 GLY H H 8.96 0.03 1 915 126 97 GLY HA2 H 3.52 0.03 1 916 126 97 GLY HA3 H 4.49 0.03 2 917 126 97 GLY C C 172.0 0.20 1 918 126 97 GLY CA C 45.6 0.20 1 919 126 97 GLY N N 114.4 0.20 1 920 127 98 SER H H 8.69 0.03 1 921 127 98 SER HA H 4.93 0.03 1 922 127 98 SER HB2 H 3.56 0.03 2 923 127 98 SER HB3 H 3.91 0.03 2 924 127 98 SER C C 173.1 0.20 1 925 127 98 SER CA C 58.2 0.20 1 926 127 98 SER CB C 64.4 0.20 1 927 127 98 SER N N 116.7 0.20 1 928 128 99 ALA H H 9.39 0.03 1 929 128 99 ALA HA H 4.39 0.03 1 930 128 99 ALA HB H 1.36 0.03 1 931 128 99 ALA C C 174.6 0.20 1 932 128 99 ALA CA C 51.9 0.20 1 933 128 99 ALA CB C 19.3 0.20 1 934 128 99 ALA N N 130.0 0.20 1 935 129 100 LEU H H 8.85 0.03 1 936 129 100 LEU HA H 5.48 0.03 1 937 129 100 LEU HB2 H 1.49 0.03 2 938 129 100 LEU HB3 H 1.15 0.03 2 939 129 100 LEU HG H 1.56 0.03 1 940 129 100 LEU HD1 H 0.57 0.03 2 941 129 100 LEU HD2 H 0.17 0.03 2 942 129 100 LEU C C 176.0 0.20 1 943 129 100 LEU CA C 52.9 0.20 1 944 129 100 LEU CB C 46.2 0.20 1 945 129 100 LEU CG C 26.4 0.20 1 946 129 100 LEU CD1 C 22.6 0.20 2 947 129 100 LEU CD2 C 26.4 0.20 2 948 129 100 LEU N N 121.0 0.20 1 949 130 101 ASN H H 8.86 0.03 1 950 130 101 ASN HA H 5.25 0.03 1 951 130 101 ASN HB2 H 2.60 0.03 2 952 130 101 ASN HB3 H 2.88 0.03 2 953 130 101 ASN HD21 H 7.06 0.03 2 954 130 101 ASN C C 175.4 0.20 1 955 130 101 ASN CA C 52.2 0.20 1 956 130 101 ASN CB C 40.6 0.20 1 957 130 101 ASN N N 118.3 0.20 1 958 131 102 ILE H H 10.21 0.03 1 959 131 102 ILE HA H 4.56 0.03 1 960 131 102 ILE HB H 1.83 0.03 1 961 131 102 ILE HG12 H 0.94 0.03 1 962 131 102 ILE HG13 H 0.94 0.03 1 963 131 102 ILE HG2 H 0.95 0.03 1 964 131 102 ILE HD1 H 0.63 0.03 1 965 131 102 ILE C C 176.9 0.20 1 966 131 102 ILE CA C 61.5 0.20 1 967 131 102 ILE CB C 38.6 0.20 1 968 131 102 ILE CG1 C 27.9 0.20 1 969 131 102 ILE CG2 C 17.6 0.20 1 970 131 102 ILE CD1 C 14.5 0.20 1 971 131 102 ILE N N 129.1 0.20 1 972 132 103 THR H H 8.40 0.03 1 973 132 103 THR HA H 4.36 0.03 1 974 132 103 THR HB H 4.24 0.03 1 975 132 103 THR HG2 H 1.20 0.03 1 976 132 103 THR C C 173.7 0.20 1 977 132 103 THR CA C 62.2 0.20 1 978 132 103 THR CB C 69.5 0.20 1 979 132 103 THR CG2 C 21.7 0.20 1 980 132 103 THR N N 122.5 0.20 1 981 133 104 ALA H H 8.17 0.03 1 982 133 104 ALA HA H 4.39 0.03 1 983 133 104 ALA HB H 1.42 0.03 1 984 133 104 ALA C C 176.5 0.20 1 985 133 104 ALA CA C 52.4 0.20 1 986 133 104 ALA CB C 19.8 0.20 1 987 133 104 ALA N N 126.7 0.20 1 988 134 105 LYS H H 7.94 0.03 1 989 134 105 LYS HA H 4.15 0.03 1 990 134 105 LYS HB2 H 1.73 0.03 2 991 134 105 LYS HB3 H 1.82 0.03 2 992 134 105 LYS HG2 H 1.41 0.03 2 993 134 105 LYS HG3 H 1.77 0.03 2 994 134 105 LYS C C 181.2 0.20 1 995 134 105 LYS CA C 57.7 0.20 1 996 134 105 LYS CB C 33.8 0.20 1 997 134 105 LYS N N 125.8 0.20 1 stop_ save_