data_11321 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the IBR domain of the RING finger protein 31 protein ; _BMRB_accession_number 11321 _BMRB_flat_file_name bmr11321.str _Entry_type original _Submission_date 2010-08-10 _Accession_date 2010-08-10 _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 Miyamoto K. . . 2 Koshiba S. . . 3 Tomizawa T. . . 4 Inoue M. . . 5 Kigawa T. . . 6 Yokoyama S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 492 "13C chemical shifts" 355 "15N chemical shifts" 80 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-08-19 original author . stop_ _Original_release_date 2011-08-19 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure of the IBR domain of the RING finger protein 31 protein' _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 Miyamoto K. . . 2 Koshiba S. . . 3 Tomizawa T. . . 4 Inoue M. . . 5 Kigawa T. . . 6 Yokoyama S. . . stop_ _Journal_abbreviation . _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 'RING finger protein 31' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'IBR domain' $entity_1 'ZINC ION no.1' $ZN 'ZINC ION no.2' $ZN 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'IBR domain' _Molecular_mass . _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 86 _Mol_residue_sequence ; GSSGSSGALFHKKLTEGVLM RDPKFLWCAQCSFGFIYERE QLEATCPQCHQTFCVRCKRQ WEEQHRGRSCEDFQNWKRMN SGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 ALA 9 LEU 10 PHE 11 HIS 12 LYS 13 LYS 14 LEU 15 THR 16 GLU 17 GLY 18 VAL 19 LEU 20 MET 21 ARG 22 ASP 23 PRO 24 LYS 25 PHE 26 LEU 27 TRP 28 CYS 29 ALA 30 GLN 31 CYS 32 SER 33 PHE 34 GLY 35 PHE 36 ILE 37 TYR 38 GLU 39 ARG 40 GLU 41 GLN 42 LEU 43 GLU 44 ALA 45 THR 46 CYS 47 PRO 48 GLN 49 CYS 50 HIS 51 GLN 52 THR 53 PHE 54 CYS 55 VAL 56 ARG 57 CYS 58 LYS 59 ARG 60 GLN 61 TRP 62 GLU 63 GLU 64 GLN 65 HIS 66 ARG 67 GLY 68 ARG 69 SER 70 CYS 71 GLU 72 ASP 73 PHE 74 GLN 75 ASN 76 TRP 77 LYS 78 ARG 79 MET 80 ASN 81 SER 82 GLY 83 PRO 84 SER 85 SER 86 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-22 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 2CT7 "Solution Structure Of The Ibr Domain Of The Ring Finger Protein 31 Protein" 100.00 86 100.00 100.00 4.82e-56 DBJ BAB15675 "unnamed protein product [Homo sapiens]" 86.05 540 98.65 98.65 5.08e-44 DBJ BAB70948 "unnamed protein product [Homo sapiens]" 86.05 642 98.65 98.65 2.69e-44 DBJ BAB84970 "FLJ00217 protein [Homo sapiens]" 86.05 547 98.65 98.65 3.45e-44 DBJ BAF35583 "ubiquitin ligase [Homo sapiens]" 86.05 1072 98.65 98.65 1.17e-43 DBJ BAF83936 "unnamed protein product [Homo sapiens]" 86.05 1072 98.65 98.65 1.17e-43 GB AAH09821 "RNF31 protein, partial [Homo sapiens]" 86.05 606 98.65 98.65 3.74e-44 GB AAH12077 "Ring finger protein 31 [Homo sapiens]" 86.05 1072 98.65 98.65 1.17e-43 GB AAH17376 "RNF31 protein, partial [Homo sapiens]" 86.05 603 98.65 98.65 3.91e-44 GB AAP12522 "zinc in-between-ring-finger ubiquitin-associated domain [Homo sapiens]" 86.05 921 98.65 98.65 1.58e-43 GB AIC60278 "RNF31, partial [synthetic construct]" 86.05 589 98.65 98.65 3.45e-44 REF NP_001297261 "E3 ubiquitin-protein ligase RNF31 isoform 2 [Homo sapiens]" 86.05 921 98.65 98.65 1.59e-43 REF NP_060469 "E3 ubiquitin-protein ligase RNF31 isoform 1 [Homo sapiens]" 86.05 1072 98.65 98.65 1.17e-43 REF XP_001112195 "PREDICTED: RING finger protein 31-like isoform 7 [Macaca mulatta]" 86.05 1072 98.65 98.65 1.10e-43 REF XP_001166671 "PREDICTED: E3 ubiquitin-protein ligase RNF31 isoform X2 [Pan troglodytes]" 86.05 1072 98.65 98.65 1.16e-43 REF XP_001490713 "PREDICTED: E3 ubiquitin-protein ligase RNF31 isoform X1 [Equus caballus]" 86.05 1071 97.30 97.30 1.52e-42 SP Q96EP0 "RecName: Full=E3 ubiquitin-protein ligase RNF31; AltName: Full=HOIL-1-interacting protein; Short=HOIP; AltName: Full=RING finge" 86.05 1072 98.65 98.65 1.17e-43 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 16:52:42 2009 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'cell free synthesis' 'E. coli' Escherichia coli . plasmid P040816-13 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.55mM IBR domain {U-13C,15N;} 20mM {d-Tris-HCl;} 200mM {NaCl;} 1mM {d-DTT;} 0.02% {NaN3;} 0.01mM {ZnCl2;} 90% H2O, 10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.55 mM '[U-13C; U-15N]' d-Tris-HCl 20 mM 'natural abundance' NaCl 200 mM 'natural abundance' d-DTT 1 mM 'natural abundance' NaN3 0.02 % 'natural abundance' ZnCl2 0.01 mM 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 20031121 loop_ _Vendor _Address _Electronic_address 'Delaglio, F.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Vendor _Address _Electronic_address 'Johnson, B. A.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Kujira _Saveframe_category software _Name Kujira _Version 0.925 loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0.17 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 220 0.1 mM pH 7.0 0.05 pH pressure 1 0.001 atm temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference_1 _Saveframe_category chemical_shift_reference _Details ; Chemical shift reference of 1H was based on the proton of water (4.784ppm at 298K) and then those of 15N and 13C were calculated based on their gyromagnetic ratios. ; 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 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 . indirect . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_chemical_shift_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $XWINNMR $NMRPipe $NMRView $Kujira $CYANA stop_ loop_ _Experiment_label '3D 15N-separated NOESY' '3D 13C-separated NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $reference_1 _Mol_system_component_name 'IBR domain' _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 6 6 SER HA H 4.438 0.030 1 2 6 6 SER HB2 H 3.885 0.030 1 3 6 6 SER HB3 H 3.885 0.030 1 4 6 6 SER C C 175.183 0.300 1 5 6 6 SER CA C 58.926 0.300 1 6 6 6 SER CB C 63.661 0.300 1 7 7 7 GLY H H 8.385 0.030 1 8 7 7 GLY HA2 H 3.967 0.030 1 9 7 7 GLY HA3 H 3.967 0.030 1 10 7 7 GLY C C 174.093 0.300 1 11 7 7 GLY CA C 45.476 0.300 1 12 7 7 GLY N N 110.901 0.300 1 13 8 8 ALA H H 8.081 0.030 1 14 8 8 ALA HA H 4.215 0.030 1 15 8 8 ALA HB H 1.303 0.030 1 16 8 8 ALA C C 177.921 0.300 1 17 8 8 ALA CA C 52.844 0.300 1 18 8 8 ALA CB C 19.138 0.300 1 19 8 8 ALA N N 123.630 0.300 1 20 9 9 LEU H H 8.093 0.030 1 21 9 9 LEU HA H 4.215 0.030 1 22 9 9 LEU HB2 H 1.371 0.030 2 23 9 9 LEU HB3 H 1.498 0.030 2 24 9 9 LEU HD1 H 0.864 0.030 1 25 9 9 LEU HD2 H 0.809 0.030 1 26 9 9 LEU HG H 1.513 0.030 1 27 9 9 LEU C C 177.182 0.300 1 28 9 9 LEU CA C 55.410 0.300 1 29 9 9 LEU CB C 42.243 0.300 1 30 9 9 LEU CD1 C 24.960 0.300 2 31 9 9 LEU CD2 C 23.537 0.300 2 32 9 9 LEU CG C 26.990 0.300 1 33 9 9 LEU N N 120.387 0.300 1 34 10 10 PHE H H 8.003 0.030 1 35 10 10 PHE HA H 4.501 0.030 1 36 10 10 PHE HB2 H 3.040 0.030 2 37 10 10 PHE HB3 H 2.964 0.030 2 38 10 10 PHE HD1 H 7.133 0.030 1 39 10 10 PHE HD2 H 7.133 0.030 1 40 10 10 PHE HE1 H 7.286 0.030 1 41 10 10 PHE HE2 H 7.286 0.030 1 42 10 10 PHE HZ H 7.258 0.030 1 43 10 10 PHE C C 175.535 0.300 1 44 10 10 PHE CA C 57.881 0.300 1 45 10 10 PHE CB C 39.505 0.300 1 46 10 10 PHE CD1 C 131.783 0.300 1 47 10 10 PHE CD2 C 131.783 0.300 1 48 10 10 PHE CE1 C 131.484 0.300 1 49 10 10 PHE CE2 C 131.484 0.300 1 50 10 10 PHE CZ C 129.786 0.300 1 51 10 10 PHE N N 119.978 0.300 1 52 11 11 HIS H H 8.041 0.030 1 53 11 11 HIS HA H 4.474 0.030 1 54 11 11 HIS HB2 H 2.997 0.030 2 55 11 11 HIS HB3 H 3.057 0.030 2 56 11 11 HIS HD2 H 6.932 0.030 1 57 11 11 HIS HE1 H 7.781 0.030 1 58 11 11 HIS C C 175.317 0.300 1 59 11 11 HIS CA C 56.570 0.300 1 60 11 11 HIS CB C 31.019 0.300 1 61 11 11 HIS CD2 C 119.862 0.300 1 62 11 11 HIS CE1 C 138.400 0.300 1 63 11 11 HIS N N 120.817 0.300 1 64 12 12 LYS H H 8.097 0.030 1 65 12 12 LYS HA H 4.190 0.030 1 66 12 12 LYS HB2 H 1.707 0.030 1 67 12 12 LYS HB3 H 1.707 0.030 1 68 12 12 LYS HD2 H 1.642 0.030 1 69 12 12 LYS HD3 H 1.642 0.030 1 70 12 12 LYS HE2 H 2.970 0.030 1 71 12 12 LYS HE3 H 2.970 0.030 1 72 12 12 LYS HG2 H 1.366 0.030 1 73 12 12 LYS HG3 H 1.366 0.030 1 74 12 12 LYS C C 176.395 0.300 1 75 12 12 LYS CA C 56.654 0.300 1 76 12 12 LYS CB C 33.034 0.300 1 77 12 12 LYS CD C 29.128 0.300 1 78 12 12 LYS CE C 42.051 0.300 1 79 12 12 LYS CG C 24.782 0.300 1 80 12 12 LYS N N 122.611 0.300 1 81 13 13 LYS H H 8.344 0.030 1 82 13 13 LYS HA H 4.240 0.030 1 83 13 13 LYS HB2 H 1.718 0.030 2 84 13 13 LYS HB3 H 1.777 0.030 2 85 13 13 LYS HD2 H 1.643 0.030 1 86 13 13 LYS HD3 H 1.643 0.030 1 87 13 13 LYS HE2 H 2.959 0.030 1 88 13 13 LYS HE3 H 2.959 0.030 1 89 13 13 LYS HG2 H 1.419 0.030 1 90 13 13 LYS HG3 H 1.419 0.030 1 91 13 13 LYS C C 176.807 0.300 1 92 13 13 LYS CA C 56.652 0.300 1 93 13 13 LYS CB C 32.910 0.300 1 94 13 13 LYS CD C 29.177 0.300 1 95 13 13 LYS CE C 42.119 0.300 1 96 13 13 LYS CG C 24.770 0.300 1 97 13 13 LYS N N 122.453 0.300 1 98 14 14 LEU H H 8.285 0.030 1 99 14 14 LEU HA H 4.336 0.030 1 100 14 14 LEU HB2 H 1.646 0.030 2 101 14 14 LEU HB3 H 1.561 0.030 2 102 14 14 LEU HD1 H 0.813 0.030 1 103 14 14 LEU HD2 H 0.880 0.030 1 104 14 14 LEU HG H 1.597 0.030 1 105 14 14 LEU C C 177.703 0.300 1 106 14 14 LEU CA C 55.570 0.300 1 107 14 14 LEU CB C 42.243 0.300 1 108 14 14 LEU CD1 C 23.628 0.300 2 109 14 14 LEU CD2 C 24.960 0.300 2 110 14 14 LEU CG C 26.990 0.300 1 111 14 14 LEU N N 123.429 0.300 1 112 15 15 THR H H 8.017 0.030 1 113 15 15 THR HA H 4.277 0.030 1 114 15 15 THR HB H 4.229 0.030 1 115 15 15 THR HG2 H 1.161 0.030 1 116 15 15 THR C C 174.602 0.300 1 117 15 15 THR CA C 62.038 0.300 1 118 15 15 THR CB C 69.747 0.300 1 119 15 15 THR CG2 C 21.630 0.300 1 120 15 15 THR N N 113.921 0.300 1 121 16 16 GLU H H 8.317 0.030 1 122 16 16 GLU HA H 4.237 0.030 1 123 16 16 GLU HB2 H 1.941 0.030 2 124 16 16 GLU HB3 H 2.040 0.030 2 125 16 16 GLU HG2 H 2.238 0.030 1 126 16 16 GLU HG3 H 2.238 0.030 1 127 16 16 GLU C C 176.916 0.300 1 128 16 16 GLU CA C 56.914 0.300 1 129 16 16 GLU CB C 30.336 0.300 1 130 16 16 GLU CG C 36.277 0.300 1 131 16 16 GLU N N 122.985 0.300 1 132 17 17 GLY H H 8.360 0.030 1 133 17 17 GLY HA2 H 3.927 0.030 1 134 17 17 GLY HA3 H 3.927 0.030 1 135 17 17 GLY C C 174.202 0.300 1 136 17 17 GLY CA C 45.597 0.300 1 137 17 17 GLY N N 109.636 0.300 1 138 18 18 VAL H H 7.854 0.030 1 139 18 18 VAL HA H 4.019 0.030 1 140 18 18 VAL HB H 2.030 0.030 1 141 18 18 VAL HG1 H 0.870 0.030 1 142 18 18 VAL HG2 H 0.871 0.030 1 143 18 18 VAL C C 176.237 0.300 1 144 18 18 VAL CA C 62.646 0.300 1 145 18 18 VAL CB C 32.660 0.300 1 146 18 18 VAL CG1 C 21.253 0.300 2 147 18 18 VAL CG2 C 20.663 0.300 2 148 18 18 VAL N N 119.146 0.300 1 149 19 19 LEU H H 8.224 0.030 1 150 19 19 LEU HA H 4.273 0.030 1 151 19 19 LEU HB2 H 1.495 0.030 2 152 19 19 LEU HB3 H 1.564 0.030 2 153 19 19 LEU HD1 H 0.866 0.030 1 154 19 19 LEU HD2 H 0.807 0.030 1 155 19 19 LEU HG H 1.546 0.030 1 156 19 19 LEU C C 177.073 0.300 1 157 19 19 LEU CA C 55.360 0.300 1 158 19 19 LEU CB C 42.160 0.300 1 159 19 19 LEU CD1 C 24.960 0.300 2 160 19 19 LEU CD2 C 23.406 0.300 2 161 19 19 LEU CG C 26.990 0.300 1 162 19 19 LEU N N 125.212 0.300 1 163 20 20 MET H H 8.129 0.030 1 164 20 20 MET HA H 4.172 0.030 1 165 20 20 MET HB2 H 1.868 0.030 1 166 20 20 MET HB3 H 1.868 0.030 1 167 20 20 MET HE H 2.007 0.030 1 168 20 20 MET HG2 H 2.372 0.030 2 169 20 20 MET HG3 H 2.441 0.030 2 170 20 20 MET C C 175.753 0.300 1 171 20 20 MET CA C 55.360 0.300 1 172 20 20 MET CB C 32.824 0.300 1 173 20 20 MET CE C 17.194 0.300 1 174 20 20 MET CG C 32.283 0.300 1 175 20 20 MET N N 120.589 0.300 1 176 21 21 ARG H H 8.457 0.030 1 177 21 21 ARG HA H 4.211 0.030 1 178 21 21 ARG HB2 H 1.700 0.030 2 179 21 21 ARG HB3 H 1.661 0.030 2 180 21 21 ARG HD2 H 3.001 0.030 1 181 21 21 ARG HD3 H 3.001 0.030 1 182 21 21 ARG HG2 H 1.451 0.030 2 183 21 21 ARG HG3 H 1.518 0.030 2 184 21 21 ARG C C 175.886 0.300 1 185 21 21 ARG CA C 56.026 0.300 1 186 21 21 ARG CB C 30.732 0.300 1 187 21 21 ARG CD C 43.378 0.300 1 188 21 21 ARG CG C 27.179 0.300 1 189 21 21 ARG N N 122.034 0.300 1 190 22 22 ASP H H 8.493 0.030 1 191 22 22 ASP HA H 4.781 0.030 1 192 22 22 ASP HB2 H 2.480 0.030 2 193 22 22 ASP HB3 H 2.776 0.030 2 194 22 22 ASP C C 173.996 0.300 1 195 22 22 ASP CA C 52.398 0.300 1 196 22 22 ASP CB C 41.871 0.300 1 197 22 22 ASP N N 123.196 0.300 1 198 23 23 PRO HA H 4.450 0.030 1 199 23 23 PRO HB2 H 1.832 0.030 2 200 23 23 PRO HB3 H 2.204 0.030 2 201 23 23 PRO HD2 H 3.711 0.030 2 202 23 23 PRO HD3 H 3.741 0.030 2 203 23 23 PRO HG2 H 1.974 0.030 1 204 23 23 PRO HG3 H 1.974 0.030 1 205 23 23 PRO C C 176.976 0.300 1 206 23 23 PRO CA C 63.349 0.300 1 207 23 23 PRO CB C 32.513 0.300 1 208 23 23 PRO CD C 50.722 0.300 1 209 23 23 PRO CG C 27.179 0.300 1 210 24 24 LYS H H 8.698 0.030 1 211 24 24 LYS HA H 4.289 0.030 1 212 24 24 LYS HB2 H 1.434 0.030 2 213 24 24 LYS HB3 H 1.620 0.030 2 214 24 24 LYS HD2 H 1.563 0.030 2 215 24 24 LYS HD3 H 1.591 0.030 2 216 24 24 LYS HE2 H 2.908 0.030 1 217 24 24 LYS HE3 H 2.908 0.030 1 218 24 24 LYS HG2 H 1.243 0.030 1 219 24 24 LYS HG3 H 1.243 0.030 1 220 24 24 LYS C C 174.408 0.300 1 221 24 24 LYS CA C 55.509 0.300 1 222 24 24 LYS CB C 32.949 0.300 1 223 24 24 LYS CD C 28.963 0.300 1 224 24 24 LYS CE C 42.047 0.300 1 225 24 24 LYS CG C 24.827 0.300 1 226 24 24 LYS N N 120.309 0.300 1 227 25 25 PHE H H 7.893 0.030 1 228 25 25 PHE HA H 4.476 0.030 1 229 25 25 PHE HB2 H 2.573 0.030 2 230 25 25 PHE HB3 H 2.673 0.030 2 231 25 25 PHE HD1 H 6.636 0.030 1 232 25 25 PHE HD2 H 6.636 0.030 1 233 25 25 PHE C C 174.481 0.300 1 234 25 25 PHE CA C 57.719 0.300 1 235 25 25 PHE CB C 40.804 0.300 1 236 25 25 PHE CD1 C 131.472 0.300 1 237 25 25 PHE CD2 C 131.472 0.300 1 238 25 25 PHE N N 120.820 0.300 1 239 26 26 LEU H H 8.419 0.030 1 240 26 26 LEU HA H 4.228 0.030 1 241 26 26 LEU HB2 H 0.709 0.030 2 242 26 26 LEU HB3 H 0.796 0.030 2 243 26 26 LEU HD1 H 0.506 0.030 1 244 26 26 LEU HD2 H 0.485 0.030 1 245 26 26 LEU HG H 1.189 0.030 1 246 26 26 LEU C C 173.148 0.300 1 247 26 26 LEU CA C 53.288 0.300 1 248 26 26 LEU CB C 44.631 0.300 1 249 26 26 LEU CD1 C 25.157 0.300 2 250 26 26 LEU CD2 C 25.919 0.300 2 251 26 26 LEU CG C 26.736 0.300 1 252 26 26 LEU N N 127.745 0.300 1 253 27 27 TRP H H 7.746 0.030 1 254 27 27 TRP HA H 4.954 0.030 1 255 27 27 TRP HB2 H 2.866 0.030 1 256 27 27 TRP HB3 H 2.866 0.030 1 257 27 27 TRP HD1 H 7.134 0.030 1 258 27 27 TRP HE1 H 10.116 0.030 1 259 27 27 TRP HE3 H 7.507 0.030 1 260 27 27 TRP HH2 H 7.104 0.030 1 261 27 27 TRP HZ2 H 7.334 0.030 1 262 27 27 TRP HZ3 H 7.080 0.030 1 263 27 27 TRP C C 175.668 0.300 1 264 27 27 TRP CA C 55.539 0.300 1 265 27 27 TRP CB C 30.772 0.300 1 266 27 27 TRP CD1 C 127.256 0.300 1 267 27 27 TRP CE3 C 121.257 0.300 1 268 27 27 TRP CH2 C 124.371 0.300 1 269 27 27 TRP CZ2 C 114.026 0.300 1 270 27 27 TRP CZ3 C 121.792 0.300 1 271 27 27 TRP N N 119.401 0.300 1 272 27 27 TRP NE1 N 128.617 0.300 1 273 28 28 CYS HA H 4.912 0.030 1 274 28 28 CYS HB2 H 2.579 0.030 2 275 28 28 CYS HB3 H 3.151 0.030 2 276 28 28 CYS CB C 32.146 0.300 1 277 29 29 ALA HA H 4.034 0.030 1 278 29 29 ALA HB H 1.280 0.030 1 279 29 29 ALA CA C 53.816 0.300 1 280 29 29 ALA CB C 19.413 0.300 1 281 30 30 GLN HA H 4.302 0.030 1 282 30 30 GLN HB2 H 2.023 0.030 2 283 30 30 GLN HB3 H 2.229 0.030 2 284 30 30 GLN HE21 H 6.914 0.030 2 285 30 30 GLN HE22 H 7.699 0.030 2 286 30 30 GLN HG2 H 2.309 0.030 1 287 30 30 GLN HG3 H 2.309 0.030 1 288 30 30 GLN C C 177.582 0.300 1 289 30 30 GLN CA C 58.093 0.300 1 290 30 30 GLN CB C 29.820 0.300 1 291 30 30 GLN CG C 34.280 0.300 1 292 30 30 GLN NE2 N 112.427 0.300 1 293 31 31 CYS H H 9.082 0.030 1 294 31 31 CYS HA H 3.996 0.030 1 295 31 31 CYS HB2 H 3.323 0.030 1 296 31 31 CYS HB3 H 3.323 0.030 1 297 31 31 CYS C C 177.485 0.300 1 298 31 31 CYS CA C 59.798 0.300 1 299 31 31 CYS CB C 31.617 0.300 1 300 31 31 CYS N N 121.287 0.300 1 301 32 32 SER H H 7.767 0.030 1 302 32 32 SER HA H 4.120 0.030 1 303 32 32 SER HB2 H 4.122 0.030 2 304 32 32 SER HB3 H 4.249 0.030 2 305 32 32 SER CA C 61.796 0.300 1 306 32 32 SER CB C 61.796 0.300 1 307 32 32 SER N N 115.240 0.300 1 308 33 33 PHE HA H 4.497 0.030 1 309 33 33 PHE HB2 H 2.946 0.030 1 310 33 33 PHE HB3 H 2.946 0.030 1 311 33 33 PHE HD1 H 7.213 0.030 1 312 33 33 PHE HD2 H 7.213 0.030 1 313 33 33 PHE HE1 H 7.274 0.030 1 314 33 33 PHE HE2 H 7.274 0.030 1 315 33 33 PHE HZ H 7.287 0.030 1 316 33 33 PHE CA C 59.396 0.300 1 317 33 33 PHE CB C 42.269 0.300 1 318 33 33 PHE CD1 C 132.096 0.300 1 319 33 33 PHE CD2 C 132.096 0.300 1 320 33 33 PHE CE1 C 131.472 0.300 1 321 33 33 PHE CE2 C 131.472 0.300 1 322 33 33 PHE CZ C 129.697 0.300 1 323 34 34 GLY HA2 H 4.943 0.030 1 324 34 34 GLY HA3 H 4.943 0.030 1 325 34 34 GLY C C 172.252 0.300 1 326 34 34 GLY CA C 44.778 0.300 1 327 35 35 PHE H H 8.440 0.030 1 328 35 35 PHE HA H 4.661 0.030 1 329 35 35 PHE HB2 H 3.043 0.030 1 330 35 35 PHE HB3 H 3.043 0.030 1 331 35 35 PHE HD1 H 7.155 0.030 1 332 35 35 PHE HD2 H 7.155 0.030 1 333 35 35 PHE HE1 H 7.058 0.030 1 334 35 35 PHE HE2 H 7.058 0.030 1 335 35 35 PHE HZ H 6.846 0.030 1 336 35 35 PHE C C 171.707 0.300 1 337 35 35 PHE CA C 55.165 0.300 1 338 35 35 PHE CB C 40.860 0.300 1 339 35 35 PHE CD1 C 133.823 0.300 1 340 35 35 PHE CD2 C 133.823 0.300 1 341 35 35 PHE CE1 C 130.307 0.300 1 342 35 35 PHE CE2 C 130.307 0.300 1 343 35 35 PHE CZ C 128.422 0.300 1 344 35 35 PHE N N 121.062 0.300 1 345 36 36 ILE H H 8.191 0.030 1 346 36 36 ILE HA H 4.398 0.030 1 347 36 36 ILE HB H 1.684 0.030 1 348 36 36 ILE HD1 H 0.746 0.030 1 349 36 36 ILE HG12 H 0.985 0.030 2 350 36 36 ILE HG13 H 1.438 0.030 2 351 36 36 ILE HG2 H 0.743 0.030 1 352 36 36 ILE C C 175.620 0.300 1 353 36 36 ILE CA C 59.914 0.300 1 354 36 36 ILE CB C 38.912 0.300 1 355 36 36 ILE CD1 C 12.756 0.300 1 356 36 36 ILE CG1 C 27.849 0.300 1 357 36 36 ILE CG2 C 17.794 0.300 1 358 36 36 ILE N N 118.997 0.300 1 359 37 37 TYR H H 8.482 0.030 1 360 37 37 TYR HA H 4.889 0.030 1 361 37 37 TYR HB2 H 2.848 0.030 2 362 37 37 TYR HB3 H 2.714 0.030 2 363 37 37 TYR HD1 H 7.042 0.030 1 364 37 37 TYR HD2 H 7.042 0.030 1 365 37 37 TYR HE1 H 6.662 0.030 1 366 37 37 TYR HE2 H 6.662 0.030 1 367 37 37 TYR CA C 56.533 0.300 1 368 37 37 TYR CB C 41.112 0.300 1 369 37 37 TYR CD1 C 133.675 0.300 1 370 37 37 TYR CD2 C 133.675 0.300 1 371 37 37 TYR CE1 C 118.556 0.300 1 372 37 37 TYR CE2 C 118.556 0.300 1 373 37 37 TYR N N 126.871 0.300 1 374 38 38 GLU H H 8.493 0.030 1 375 38 38 GLU HA H 4.280 0.030 1 376 38 38 GLU HB2 H 1.802 0.030 2 377 38 38 GLU HB3 H 2.051 0.030 2 378 38 38 GLU HG2 H 2.113 0.030 2 379 38 38 GLU HG3 H 2.171 0.030 2 380 38 38 GLU CA C 55.804 0.300 1 381 38 38 GLU CB C 30.730 0.300 1 382 38 38 GLU CG C 36.277 0.300 1 383 38 38 GLU N N 123.391 0.300 1 384 39 39 ARG HA H 4.039 0.030 1 385 39 39 ARG HB2 H 1.626 0.030 2 386 39 39 ARG HB3 H 1.775 0.030 2 387 39 39 ARG HD2 H 3.130 0.030 1 388 39 39 ARG HD3 H 3.130 0.030 1 389 39 39 ARG HG2 H 1.451 0.030 1 390 39 39 ARG HG3 H 1.451 0.030 1 391 39 39 ARG C C 176.007 0.300 1 392 39 39 ARG CA C 56.846 0.300 1 393 39 39 ARG CB C 30.772 0.300 1 394 39 39 ARG CD C 43.270 0.300 1 395 39 39 ARG CG C 27.179 0.300 1 396 40 40 GLU H H 8.579 0.030 1 397 40 40 GLU HA H 4.196 0.030 1 398 40 40 GLU HB2 H 1.899 0.030 2 399 40 40 GLU HB3 H 2.068 0.030 2 400 40 40 GLU HG2 H 2.194 0.030 1 401 40 40 GLU HG3 H 2.194 0.030 1 402 40 40 GLU C C 176.237 0.300 1 403 40 40 GLU CA C 56.881 0.300 1 404 40 40 GLU CB C 29.087 0.300 1 405 40 40 GLU CG C 36.502 0.300 1 406 40 40 GLU N N 118.426 0.300 1 407 41 41 GLN H H 7.656 0.030 1 408 41 41 GLN HA H 4.322 0.030 1 409 41 41 GLN HB2 H 2.040 0.030 2 410 41 41 GLN HB3 H 2.217 0.030 2 411 41 41 GLN HE21 H 6.886 0.030 2 412 41 41 GLN HE22 H 7.625 0.030 2 413 41 41 GLN HG2 H 2.336 0.030 1 414 41 41 GLN HG3 H 2.336 0.030 1 415 41 41 GLN C C 175.438 0.300 1 416 41 41 GLN CA C 55.588 0.300 1 417 41 41 GLN CB C 29.662 0.300 1 418 41 41 GLN CG C 34.060 0.300 1 419 41 41 GLN N N 119.265 0.300 1 420 41 41 GLN NE2 N 112.757 0.300 1 421 42 42 LEU H H 8.301 0.030 1 422 42 42 LEU HA H 4.141 0.030 1 423 42 42 LEU HB2 H 1.776 0.030 2 424 42 42 LEU HB3 H 1.490 0.030 2 425 42 42 LEU HD1 H 1.005 0.030 1 426 42 42 LEU HD2 H 0.875 0.030 1 427 42 42 LEU HG H 1.787 0.030 1 428 42 42 LEU C C 175.353 0.300 1 429 42 42 LEU CA C 56.470 0.300 1 430 42 42 LEU CB C 42.366 0.300 1 431 42 42 LEU CD1 C 25.404 0.300 2 432 42 42 LEU CD2 C 23.406 0.300 2 433 42 42 LEU CG C 27.179 0.300 1 434 42 42 LEU N N 122.163 0.300 1 435 43 43 GLU H H 7.935 0.030 1 436 43 43 GLU HA H 4.116 0.030 1 437 43 43 GLU HB2 H 0.406 0.030 1 438 43 43 GLU HB3 H 0.406 0.030 1 439 43 43 GLU HG2 H 0.661 0.030 2 440 43 43 GLU HG3 H 1.044 0.030 2 441 43 43 GLU C C 174.142 0.300 1 442 43 43 GLU CA C 53.609 0.300 1 443 43 43 GLU CB C 29.461 0.300 1 444 43 43 GLU CG C 34.426 0.300 1 445 43 43 GLU N N 118.438 0.300 1 446 44 44 ALA H H 8.168 0.030 1 447 44 44 ALA HA H 4.283 0.030 1 448 44 44 ALA HB H 0.433 0.030 1 449 44 44 ALA C C 174.965 0.300 1 450 44 44 ALA CA C 50.547 0.300 1 451 44 44 ALA CB C 22.252 0.300 1 452 44 44 ALA N N 125.037 0.300 1 453 45 45 THR H H 7.916 0.030 1 454 45 45 THR HA H 4.837 0.030 1 455 45 45 THR HB H 3.529 0.030 1 456 45 45 THR HG2 H 0.805 0.030 1 457 45 45 THR C C 173.100 0.300 1 458 45 45 THR CA C 60.734 0.300 1 459 45 45 THR CB C 70.513 0.300 1 460 45 45 THR CG2 C 20.988 0.300 1 461 45 45 THR N N 116.056 0.300 1 462 46 46 CYS H H 8.676 0.030 1 463 46 46 CYS HA H 3.672 0.030 1 464 46 46 CYS HB2 H 3.208 0.030 1 465 46 46 CYS HB3 H 3.208 0.030 1 466 46 46 CYS C C 175.838 0.300 1 467 46 46 CYS CA C 56.421 0.300 1 468 46 46 CYS CB C 32.747 0.300 1 469 46 46 CYS N N 131.523 0.300 1 470 47 47 PRO HA H 4.174 0.030 1 471 47 47 PRO HB2 H 2.219 0.030 2 472 47 47 PRO HB3 H 1.756 0.030 2 473 47 47 PRO HD2 H 2.836 0.030 2 474 47 47 PRO HD3 H 3.071 0.030 2 475 47 47 PRO HG2 H 1.841 0.030 2 476 47 47 PRO HG3 H 1.813 0.030 2 477 47 47 PRO C C 175.789 0.300 1 478 47 47 PRO CA C 63.571 0.300 1 479 47 47 PRO CB C 32.417 0.300 1 480 47 47 PRO CD C 50.341 0.300 1 481 47 47 PRO CG C 27.179 0.300 1 482 48 48 GLN H H 8.900 0.030 1 483 48 48 GLN HA H 3.946 0.030 1 484 48 48 GLN HB2 H 1.557 0.030 1 485 48 48 GLN HB3 H 1.557 0.030 1 486 48 48 GLN HE21 H 6.856 0.030 1 487 48 48 GLN HE22 H 6.856 0.030 1 488 48 48 GLN HG2 H 1.565 0.030 2 489 48 48 GLN HG3 H 1.749 0.030 2 490 48 48 GLN C C 175.923 0.300 1 491 48 48 GLN CA C 57.599 0.300 1 492 48 48 GLN CB C 29.868 0.300 1 493 48 48 GLN CG C 34.282 0.300 1 494 48 48 GLN N N 120.632 0.300 1 495 48 48 GLN NE2 N 112.544 0.300 1 496 49 49 CYS H H 8.824 0.030 1 497 49 49 CYS HA H 4.633 0.030 1 498 49 49 CYS HB2 H 3.122 0.030 2 499 49 49 CYS HB3 H 2.615 0.030 2 500 49 49 CYS C C 176.928 0.300 1 501 49 49 CYS CA C 58.746 0.300 1 502 49 49 CYS CB C 31.718 0.300 1 503 49 49 CYS N N 119.593 0.300 1 504 50 50 HIS H H 7.463 0.030 1 505 50 50 HIS HA H 4.356 0.030 1 506 50 50 HIS HB2 H 3.421 0.030 2 507 50 50 HIS HB3 H 3.268 0.030 2 508 50 50 HIS HD2 H 6.867 0.030 1 509 50 50 HIS HE1 H 8.024 0.030 1 510 50 50 HIS C C 173.887 0.300 1 511 50 50 HIS CA C 57.173 0.300 1 512 50 50 HIS CB C 26.554 0.300 1 513 50 50 HIS CD2 C 119.360 0.300 1 514 50 50 HIS CE1 C 136.971 0.300 1 515 50 50 HIS N N 116.074 0.300 1 516 51 51 GLN H H 8.450 0.030 1 517 51 51 GLN HA H 4.490 0.030 1 518 51 51 GLN HB2 H 2.142 0.030 2 519 51 51 GLN HB3 H 2.265 0.030 2 520 51 51 GLN HE21 H 6.908 0.030 2 521 51 51 GLN HE22 H 7.651 0.030 2 522 51 51 GLN HG2 H 2.345 0.030 2 523 51 51 GLN HG3 H 2.401 0.030 2 524 51 51 GLN C C 175.305 0.300 1 525 51 51 GLN CA C 56.510 0.300 1 526 51 51 GLN CB C 29.843 0.300 1 527 51 51 GLN CG C 34.726 0.300 1 528 51 51 GLN N N 121.802 0.300 1 529 51 51 GLN NE2 N 113.124 0.300 1 530 52 52 THR H H 8.786 0.030 1 531 52 52 THR HA H 5.480 0.030 1 532 52 52 THR HB H 3.924 0.030 1 533 52 52 THR HG2 H 0.814 0.030 1 534 52 52 THR C C 174.614 0.300 1 535 52 52 THR CA C 61.348 0.300 1 536 52 52 THR CB C 69.622 0.300 1 537 52 52 THR CG2 C 21.563 0.300 1 538 52 52 THR N N 120.956 0.300 1 539 53 53 PHE H H 9.076 0.030 1 540 53 53 PHE HA H 5.459 0.030 1 541 53 53 PHE HB2 H 2.914 0.030 2 542 53 53 PHE HB3 H 2.659 0.030 2 543 53 53 PHE HD1 H 7.114 0.030 1 544 53 53 PHE HD2 H 7.114 0.030 1 545 53 53 PHE HE1 H 7.293 0.030 1 546 53 53 PHE HE2 H 7.293 0.030 1 547 53 53 PHE HZ H 7.283 0.030 1 548 53 53 PHE C C 173.015 0.300 1 549 53 53 PHE CA C 55.555 0.300 1 550 53 53 PHE CB C 42.571 0.300 1 551 53 53 PHE CD1 C 133.542 0.300 1 552 53 53 PHE CD2 C 133.542 0.300 1 553 53 53 PHE CE1 C 130.806 0.300 1 554 53 53 PHE CE2 C 130.806 0.300 1 555 53 53 PHE CZ C 129.746 0.300 1 556 53 53 PHE N N 124.264 0.300 1 557 54 54 CYS H H 8.579 0.030 1 558 54 54 CYS HA H 4.690 0.030 1 559 54 54 CYS HB2 H 3.619 0.030 2 560 54 54 CYS HB3 H 2.944 0.030 2 561 54 54 CYS C C 178.188 0.300 1 562 54 54 CYS CA C 58.749 0.300 1 563 54 54 CYS CB C 31.630 0.300 1 564 54 54 CYS N N 121.072 0.300 1 565 55 55 VAL H H 8.985 0.030 1 566 55 55 VAL HA H 3.757 0.030 1 567 55 55 VAL HB H 1.988 0.030 1 568 55 55 VAL HG1 H 0.558 0.030 1 569 55 55 VAL HG2 H 0.819 0.030 1 570 55 55 VAL C C 175.983 0.300 1 571 55 55 VAL CA C 65.239 0.300 1 572 55 55 VAL CB C 31.617 0.300 1 573 55 55 VAL CG1 C 22.296 0.300 2 574 55 55 VAL CG2 C 20.298 0.300 2 575 56 56 ARG H H 9.173 0.030 1 576 56 56 ARG HA H 4.440 0.030 1 577 56 56 ARG HB2 H 1.895 0.030 2 578 56 56 ARG HB3 H 2.023 0.030 2 579 56 56 ARG HD2 H 3.245 0.030 2 580 56 56 ARG HD3 H 3.340 0.030 2 581 56 56 ARG HG2 H 1.695 0.030 1 582 56 56 ARG HG3 H 1.695 0.030 1 583 56 56 ARG C C 177.316 0.300 1 584 56 56 ARG CA C 58.745 0.300 1 585 56 56 ARG CB C 31.832 0.300 1 586 56 56 ARG CD C 43.600 0.300 1 587 56 56 ARG CG C 28.013 0.300 1 588 56 56 ARG N N 122.897 0.300 1 589 57 57 CYS H H 8.945 0.030 1 590 57 57 CYS HA H 4.984 0.030 1 591 57 57 CYS HB2 H 3.294 0.030 2 592 57 57 CYS HB3 H 3.411 0.030 2 593 57 57 CYS C C 176.516 0.300 1 594 57 57 CYS CA C 59.593 0.300 1 595 57 57 CYS CB C 31.677 0.300 1 596 57 57 CYS N N 119.446 0.300 1 597 58 58 LYS H H 8.134 0.030 1 598 58 58 LYS HA H 4.364 0.030 1 599 58 58 LYS HB2 H 2.293 0.030 2 600 58 58 LYS HB3 H 2.021 0.030 2 601 58 58 LYS HD2 H 1.610 0.030 2 602 58 58 LYS HD3 H 1.745 0.030 2 603 58 58 LYS HE2 H 3.050 0.030 1 604 58 58 LYS HE3 H 3.050 0.030 1 605 58 58 LYS HG2 H 1.303 0.030 2 606 58 58 LYS HG3 H 1.424 0.030 2 607 58 58 LYS C C 175.474 0.300 1 608 58 58 LYS CA C 57.912 0.300 1 609 58 58 LYS CB C 28.758 0.300 1 610 58 58 LYS CD C 28.561 0.300 1 611 58 58 LYS CE C 42.941 0.300 1 612 58 58 LYS CG C 25.099 0.300 1 613 58 58 LYS N N 116.426 0.300 1 614 59 59 ARG H H 7.993 0.030 1 615 59 59 ARG HA H 4.550 0.030 1 616 59 59 ARG HB2 H 2.114 0.030 1 617 59 59 ARG HB3 H 2.114 0.030 1 618 59 59 ARG HD2 H 3.394 0.030 2 619 59 59 ARG HD3 H 3.453 0.030 2 620 59 59 ARG HG2 H 1.923 0.030 2 621 59 59 ARG HG3 H 2.040 0.030 2 622 59 59 ARG C C 176.589 0.300 1 623 59 59 ARG CA C 56.043 0.300 1 624 59 59 ARG CB C 31.320 0.300 1 625 59 59 ARG CD C 43.479 0.300 1 626 59 59 ARG CG C 28.955 0.300 1 627 59 59 ARG N N 119.231 0.300 1 628 60 60 GLN H H 8.849 0.030 1 629 60 60 GLN HA H 4.257 0.030 1 630 60 60 GLN HB2 H 2.134 0.030 2 631 60 60 GLN HB3 H 2.185 0.030 2 632 60 60 GLN HE21 H 6.976 0.030 2 633 60 60 GLN HE22 H 7.710 0.030 2 634 60 60 GLN HG2 H 2.483 0.030 2 635 60 60 GLN HG3 H 2.585 0.030 2 636 60 60 GLN C C 176.516 0.300 1 637 60 60 GLN CA C 57.332 0.300 1 638 60 60 GLN CB C 28.635 0.300 1 639 60 60 GLN CG C 34.226 0.300 1 640 60 60 GLN N N 121.207 0.300 1 641 60 60 GLN NE2 N 112.290 0.300 1 642 61 61 TRP H H 9.033 0.030 1 643 61 61 TRP HA H 4.020 0.030 1 644 61 61 TRP HB2 H 2.542 0.030 2 645 61 61 TRP HB3 H 2.800 0.030 2 646 61 61 TRP HD1 H 6.867 0.030 1 647 61 61 TRP HE1 H 9.405 0.030 1 648 61 61 TRP HE3 H 6.929 0.030 1 649 61 61 TRP HH2 H 6.658 0.030 1 650 61 61 TRP HZ2 H 6.874 0.030 1 651 61 61 TRP HZ3 H 6.245 0.030 1 652 61 61 TRP C C 175.256 0.300 1 653 61 61 TRP CA C 58.675 0.300 1 654 61 61 TRP CB C 30.526 0.300 1 655 61 61 TRP CD1 C 126.590 0.300 1 656 61 61 TRP CE3 C 118.733 0.300 1 657 61 61 TRP CH2 C 123.705 0.300 1 658 61 61 TRP CZ2 C 113.637 0.300 1 659 61 61 TRP CZ3 C 121.745 0.300 1 660 61 61 TRP N N 127.743 0.300 1 661 61 61 TRP NE1 N 128.617 0.300 1 662 62 62 GLU H H 5.894 0.030 1 663 62 62 GLU HA H 4.409 0.030 1 664 62 62 GLU HB2 H 1.603 0.030 2 665 62 62 GLU HB3 H 2.325 0.030 2 666 62 62 GLU HG2 H 2.168 0.030 2 667 62 62 GLU HG3 H 2.339 0.030 2 668 62 62 GLU C C 175.401 0.300 1 669 62 62 GLU CA C 54.062 0.300 1 670 62 62 GLU CB C 33.609 0.300 1 671 62 62 GLU CG C 37.244 0.300 1 672 62 62 GLU N N 123.347 0.300 1 673 63 63 GLU H H 8.935 0.030 1 674 63 63 GLU HA H 3.780 0.030 1 675 63 63 GLU HB2 H 1.939 0.030 2 676 63 63 GLU HB3 H 1.974 0.030 2 677 63 63 GLU HG2 H 2.328 0.030 1 678 63 63 GLU HG3 H 2.328 0.030 1 679 63 63 GLU C C 178.454 0.300 1 680 63 63 GLU CA C 58.911 0.300 1 681 63 63 GLU CB C 29.177 0.300 1 682 63 63 GLU CG C 36.035 0.300 1 683 63 63 GLU N N 122.146 0.300 1 684 64 64 GLN H H 8.251 0.030 1 685 64 64 GLN HA H 3.765 0.030 1 686 64 64 GLN HB2 H 1.208 0.030 2 687 64 64 GLN HB3 H 1.001 0.030 2 688 64 64 GLN HE21 H 6.736 0.030 2 689 64 64 GLN HE22 H 7.190 0.030 2 690 64 64 GLN HG2 H 1.621 0.030 2 691 64 64 GLN HG3 H 1.771 0.030 2 692 64 64 GLN C C 175.656 0.300 1 693 64 64 GLN CA C 58.120 0.300 1 694 64 64 GLN CB C 26.415 0.300 1 695 64 64 GLN CG C 33.614 0.300 1 696 64 64 GLN N N 116.319 0.300 1 697 64 64 GLN NE2 N 110.806 0.300 1 698 65 65 HIS H H 7.660 0.030 1 699 65 65 HIS HA H 3.751 0.030 1 700 65 65 HIS HB2 H 0.933 0.030 2 701 65 65 HIS HB3 H 1.044 0.030 2 702 65 65 HIS HD2 H 6.097 0.030 1 703 65 65 HIS HE1 H 7.909 0.030 1 704 65 65 HIS C C 178.006 0.300 1 705 65 65 HIS CA C 54.695 0.300 1 706 65 65 HIS CB C 27.072 0.300 1 707 65 65 HIS CD2 C 127.023 0.300 1 708 65 65 HIS CE1 C 138.553 0.300 1 709 65 65 HIS N N 117.011 0.300 1 710 66 66 ARG H H 7.805 0.030 1 711 66 66 ARG HA H 4.122 0.030 1 712 66 66 ARG HB2 H 1.946 0.030 2 713 66 66 ARG HB3 H 1.998 0.030 2 714 66 66 ARG HD2 H 3.226 0.030 2 715 66 66 ARG HD3 H 3.440 0.030 2 716 66 66 ARG HG2 H 1.691 0.030 2 717 66 66 ARG HG3 H 1.842 0.030 2 718 66 66 ARG C C 177.146 0.300 1 719 66 66 ARG CA C 59.124 0.300 1 720 66 66 ARG CB C 29.416 0.300 1 721 66 66 ARG CD C 42.695 0.300 1 722 66 66 ARG CG C 27.096 0.300 1 723 66 66 ARG N N 122.784 0.300 1 724 67 67 GLY H H 9.075 0.030 1 725 67 67 GLY HA2 H 3.806 0.030 2 726 67 67 GLY HA3 H 4.102 0.030 2 727 67 67 GLY C C 173.499 0.300 1 728 67 67 GLY CA C 45.633 0.300 1 729 67 67 GLY N N 114.270 0.300 1 730 68 68 ARG H H 8.117 0.030 1 731 68 68 ARG HA H 4.946 0.030 1 732 68 68 ARG HB2 H 1.832 0.030 2 733 68 68 ARG HB3 H 1.567 0.030 2 734 68 68 ARG HD2 H 2.828 0.030 2 735 68 68 ARG HD3 H 3.092 0.030 2 736 68 68 ARG HG2 H 1.608 0.030 2 737 68 68 ARG HG3 H 1.525 0.030 2 738 68 68 ARG C C 176.468 0.300 1 739 68 68 ARG CA C 54.452 0.300 1 740 68 68 ARG CB C 34.473 0.300 1 741 68 68 ARG CD C 43.473 0.300 1 742 68 68 ARG CG C 28.273 0.300 1 743 68 68 ARG N N 118.775 0.300 1 744 69 69 SER H H 9.190 0.030 1 745 69 69 SER HA H 4.748 0.030 1 746 69 69 SER HB2 H 4.198 0.030 2 747 69 69 SER HB3 H 4.515 0.030 2 748 69 69 SER C C 174.856 0.300 1 749 69 69 SER CA C 57.313 0.300 1 750 69 69 SER CB C 64.813 0.300 1 751 69 69 SER N N 118.359 0.300 1 752 70 70 CYS H H 8.649 0.030 1 753 70 70 CYS HA H 3.942 0.030 1 754 70 70 CYS HB2 H 2.966 0.030 2 755 70 70 CYS HB3 H 2.786 0.030 2 756 70 70 CYS C C 178.830 0.300 1 757 70 70 CYS CA C 64.015 0.300 1 758 70 70 CYS CB C 29.991 0.300 1 759 70 70 CYS N N 123.335 0.300 1 760 71 71 GLU H H 9.117 0.030 1 761 71 71 GLU HA H 4.027 0.030 1 762 71 71 GLU HB2 H 2.063 0.030 2 763 71 71 GLU HB3 H 1.921 0.030 2 764 71 71 GLU HG2 H 2.267 0.030 2 765 71 71 GLU HG3 H 2.405 0.030 2 766 71 71 GLU C C 178.588 0.300 1 767 71 71 GLU CA C 60.098 0.300 1 768 71 71 GLU CB C 29.003 0.300 1 769 71 71 GLU CG C 36.721 0.300 1 770 71 71 GLU N N 120.321 0.300 1 771 72 72 ASP H H 8.043 0.030 1 772 72 72 ASP HA H 4.512 0.030 1 773 72 72 ASP HB2 H 2.872 0.030 2 774 72 72 ASP HB3 H 2.723 0.030 2 775 72 72 ASP C C 179.654 0.300 1 776 72 72 ASP CA C 57.195 0.300 1 777 72 72 ASP CB C 40.236 0.300 1 778 72 72 ASP N N 121.721 0.300 1 779 73 73 PHE H H 8.893 0.030 1 780 73 73 PHE HA H 4.124 0.030 1 781 73 73 PHE HB2 H 2.487 0.030 2 782 73 73 PHE HB3 H 2.285 0.030 2 783 73 73 PHE HD1 H 6.800 0.030 1 784 73 73 PHE HD2 H 6.800 0.030 1 785 73 73 PHE HE1 H 7.048 0.030 1 786 73 73 PHE HE2 H 7.048 0.030 1 787 73 73 PHE HZ H 7.351 0.030 1 788 73 73 PHE C C 175.850 0.300 1 789 73 73 PHE CA C 61.058 0.300 1 790 73 73 PHE CB C 38.121 0.300 1 791 73 73 PHE CD1 C 131.742 0.300 1 792 73 73 PHE CD2 C 131.742 0.300 1 793 73 73 PHE CE1 C 130.825 0.300 1 794 73 73 PHE CE2 C 130.825 0.300 1 795 73 73 PHE CZ C 129.961 0.300 1 796 73 73 PHE N N 121.720 0.300 1 797 74 74 GLN H H 8.138 0.030 1 798 74 74 GLN HA H 3.606 0.030 1 799 74 74 GLN HB2 H 2.119 0.030 1 800 74 74 GLN HB3 H 2.119 0.030 1 801 74 74 GLN HE21 H 6.970 0.030 2 802 74 74 GLN HE22 H 7.417 0.030 2 803 74 74 GLN HG2 H 2.359 0.030 1 804 74 74 GLN HG3 H 2.359 0.030 1 805 74 74 GLN C C 178.430 0.300 1 806 74 74 GLN CA C 58.879 0.300 1 807 74 74 GLN CB C 27.765 0.300 1 808 74 74 GLN CG C 33.568 0.300 1 809 74 74 GLN N N 119.041 0.300 1 810 74 74 GLN NE2 N 111.457 0.300 1 811 75 75 ASN H H 7.913 0.030 1 812 75 75 ASN HA H 4.370 0.030 1 813 75 75 ASN HB2 H 2.852 0.030 2 814 75 75 ASN HB3 H 2.878 0.030 2 815 75 75 ASN HD21 H 7.025 0.030 2 816 75 75 ASN HD22 H 7.824 0.030 2 817 75 75 ASN C C 176.807 0.300 1 818 75 75 ASN CA C 56.315 0.300 1 819 75 75 ASN CB C 38.296 0.300 1 820 75 75 ASN N N 118.206 0.300 1 821 75 75 ASN ND2 N 113.939 0.300 1 822 76 76 TRP H H 8.280 0.030 1 823 76 76 TRP HA H 3.918 0.030 1 824 76 76 TRP HB2 H 3.178 0.030 2 825 76 76 TRP HB3 H 3.370 0.030 2 826 76 76 TRP HD1 H 7.136 0.030 1 827 76 76 TRP HE1 H 10.057 0.030 1 828 76 76 TRP HE3 H 6.969 0.030 1 829 76 76 TRP HH2 H 7.109 0.030 1 830 76 76 TRP HZ2 H 7.339 0.030 1 831 76 76 TRP HZ3 H 6.935 0.030 1 832 76 76 TRP C C 178.793 0.300 1 833 76 76 TRP CA C 62.231 0.300 1 834 76 76 TRP CB C 28.128 0.300 1 835 76 76 TRP CD1 C 126.812 0.300 1 836 76 76 TRP CE3 C 119.897 0.300 1 837 76 76 TRP CH2 C 124.555 0.300 1 838 76 76 TRP CZ2 C 114.386 0.300 1 839 76 76 TRP CZ3 C 121.731 0.300 1 840 76 76 TRP N N 122.611 0.300 1 841 76 76 TRP NE1 N 129.906 0.300 1 842 77 77 LYS H H 8.447 0.030 1 843 77 77 LYS HA H 3.268 0.030 1 844 77 77 LYS HB2 H 1.372 0.030 2 845 77 77 LYS HB3 H 1.513 0.030 2 846 77 77 LYS HD2 H 1.523 0.030 1 847 77 77 LYS HD3 H 1.523 0.030 1 848 77 77 LYS HE2 H 2.841 0.030 2 849 77 77 LYS HE3 H 2.888 0.030 2 850 77 77 LYS HG2 H 1.053 0.030 2 851 77 77 LYS HG3 H 0.954 0.030 2 852 77 77 LYS C C 179.024 0.300 1 853 77 77 LYS CA C 57.747 0.300 1 854 77 77 LYS CB C 30.794 0.300 1 855 77 77 LYS CD C 27.812 0.300 1 856 77 77 LYS CE C 41.626 0.300 1 857 77 77 LYS CG C 23.850 0.300 1 858 77 77 LYS N N 119.914 0.300 1 859 78 78 ARG H H 7.731 0.030 1 860 78 78 ARG HA H 3.905 0.030 1 861 78 78 ARG HB2 H 1.835 0.030 1 862 78 78 ARG HB3 H 1.835 0.030 1 863 78 78 ARG HD2 H 3.164 0.030 1 864 78 78 ARG HD3 H 3.164 0.030 1 865 78 78 ARG HG2 H 1.541 0.030 2 866 78 78 ARG HG3 H 1.657 0.030 2 867 78 78 ARG C C 178.333 0.300 1 868 78 78 ARG CA C 58.696 0.300 1 869 78 78 ARG CB C 30.114 0.300 1 870 78 78 ARG CD C 43.352 0.300 1 871 78 78 ARG CG C 27.488 0.300 1 872 78 78 ARG N N 118.710 0.300 1 873 79 79 MET H H 7.469 0.030 1 874 79 79 MET HA H 4.218 0.030 1 875 79 79 MET HB2 H 1.838 0.030 2 876 79 79 MET HB3 H 1.949 0.030 2 877 79 79 MET HE H 1.993 0.030 1 878 79 79 MET HG2 H 2.428 0.030 2 879 79 79 MET HG3 H 2.563 0.030 2 880 79 79 MET C C 176.649 0.300 1 881 79 79 MET CA C 56.479 0.300 1 882 79 79 MET CB C 32.622 0.300 1 883 79 79 MET CE C 16.528 0.300 1 884 79 79 MET CG C 31.925 0.300 1 885 79 79 MET N N 116.319 0.300 1 886 80 80 ASN H H 7.427 0.030 1 887 80 80 ASN HA H 4.506 0.030 1 888 80 80 ASN HB2 H 2.132 0.030 2 889 80 80 ASN HB3 H 1.398 0.030 2 890 80 80 ASN HD21 H 6.418 0.030 2 891 80 80 ASN HD22 H 6.593 0.030 2 892 80 80 ASN C C 174.408 0.300 1 893 80 80 ASN CA C 53.597 0.300 1 894 80 80 ASN CB C 39.159 0.300 1 895 80 80 ASN N N 117.649 0.300 1 896 80 80 ASN ND2 N 115.173 0.300 1 897 81 81 SER H H 7.724 0.030 1 898 81 81 SER HA H 4.407 0.030 1 899 81 81 SER HB2 H 3.800 0.030 1 900 81 81 SER HB3 H 3.800 0.030 1 901 81 81 SER C C 174.372 0.300 1 902 81 81 SER CA C 58.657 0.300 1 903 81 81 SER CB C 64.155 0.300 1 904 81 81 SER N N 114.803 0.300 1 905 82 82 GLY H H 8.129 0.030 1 906 82 82 GLY HA2 H 4.069 0.030 1 907 82 82 GLY HA3 H 4.069 0.030 1 908 82 82 GLY C C 171.913 0.300 1 909 82 82 GLY CA C 44.636 0.300 1 910 82 82 GLY N N 110.539 0.300 1 911 83 83 PRO HA H 4.450 0.030 1 912 83 83 PRO HB2 H 2.268 0.030 2 913 83 83 PRO HB3 H 1.958 0.030 2 914 83 83 PRO HD2 H 3.621 0.030 1 915 83 83 PRO HD3 H 3.621 0.030 1 916 83 83 PRO HG2 H 2.001 0.030 1 917 83 83 PRO HG3 H 2.001 0.030 1 918 83 83 PRO C C 177.437 0.300 1 919 83 83 PRO CA C 63.349 0.300 1 920 83 83 PRO CB C 32.170 0.300 1 921 83 83 PRO CD C 49.930 0.300 1 922 83 83 PRO CG C 26.990 0.300 1 923 84 84 SER H H 8.492 0.030 1 924 84 84 SER C C 174.626 0.300 1 925 84 84 SER CA C 58.432 0.300 1 926 84 84 SER CB C 63.990 0.300 1 927 84 84 SER N N 116.390 0.300 1 stop_ save_