data_11307 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the RING finger Domain of the human UbcM4-interacting Protein 4 ; _BMRB_accession_number 11307 _BMRB_flat_file_name bmr11307.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 Saito K. . . 3 Koshiba S. . . 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" 532 "13C chemical shifts" 391 "15N chemical shifts" 91 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 RING finger Domain of the human UbcM4-interacting Protein 4 ; _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 Saito K. . . 3 Koshiba S. . . 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 'KIAA0161 protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'RING finger 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 'RING finger Domain' _Molecular_mass . _Mol_thiol_state 'free and other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 94 _Mol_residue_sequence ; GSSGSSGCKLCLGEYPVEQM TTIAQCQCIFCTLCLKQYVE LLIKEGLETAISCPDAACPK QGHLQENEIECMVAAEIMQR YKKLQFERSGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 CYS 9 LYS 10 LEU 11 CYS 12 LEU 13 GLY 14 GLU 15 TYR 16 PRO 17 VAL 18 GLU 19 GLN 20 MET 21 THR 22 THR 23 ILE 24 ALA 25 GLN 26 CYS 27 GLN 28 CYS 29 ILE 30 PHE 31 CYS 32 THR 33 LEU 34 CYS 35 LEU 36 LYS 37 GLN 38 TYR 39 VAL 40 GLU 41 LEU 42 LEU 43 ILE 44 LYS 45 GLU 46 GLY 47 LEU 48 GLU 49 THR 50 ALA 51 ILE 52 SER 53 CYS 54 PRO 55 ASP 56 ALA 57 ALA 58 CYS 59 PRO 60 LYS 61 GLN 62 GLY 63 HIS 64 LEU 65 GLN 66 GLU 67 ASN 68 GLU 69 ILE 70 GLU 71 CYS 72 MET 73 VAL 74 ALA 75 ALA 76 GLU 77 ILE 78 MET 79 GLN 80 ARG 81 TYR 82 LYS 83 LYS 84 LEU 85 GLN 86 PHE 87 GLU 88 ARG 89 SER 90 GLY 91 PRO 92 SER 93 SER 94 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-31 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 1WIM "Solution Structure Of The Ring Finger Domain Of The Human Ubcm4-Interacting Protein 4" 100.00 94 100.00 100.00 7.81e-60 DBJ BAA11478 "KIAA0161 [Homo sapiens]" 87.23 326 98.78 98.78 1.56e-47 DBJ BAC30058 "unnamed protein product [Mus musculus]" 87.23 292 97.56 97.56 4.01e-47 DBJ BAD32182 "mKIAA0161 protein [Mus musculus]" 87.23 350 97.56 97.56 8.44e-47 DBJ BAE21715 "unnamed protein product [Mus musculus]" 87.23 281 97.56 97.56 4.59e-47 DBJ BAG09632 "ubiquitin-conjugating enzyme 7-interacting protein 4 [synthetic construct]" 87.23 292 98.78 98.78 6.92e-48 GB AAH30187 "Rnf144a protein [Mus musculus]" 87.23 292 97.56 97.56 4.01e-47 GB AAH50373 "Ring finger protein 144A [Homo sapiens]" 87.23 292 98.78 98.78 6.92e-48 GB AAK51468 "UbcM4-interacting protein 4 [Mus musculus]" 87.23 292 97.56 97.56 4.01e-47 GB AAX82010 "unknown [Homo sapiens]" 87.23 292 98.78 98.78 8.22e-48 GB ABZ92280 "ring finger protein 144 [synthetic construct]" 87.23 292 98.78 98.78 6.92e-48 REF NP_001075446 "E3 ubiquitin-protein ligase RNF144A [Mus musculus]" 87.23 292 97.56 97.56 4.01e-47 REF NP_001075879 "probable E3 ubiquitin-protein ligase RNF144A [Rattus norvegicus]" 87.23 292 97.56 97.56 3.53e-47 REF NP_055561 "E3 ubiquitin-protein ligase RNF144A [Homo sapiens]" 87.23 292 98.78 98.78 8.22e-48 REF NP_542130 "E3 ubiquitin-protein ligase RNF144A [Mus musculus]" 87.23 292 97.56 97.56 4.01e-47 REF XP_001118400 "PREDICTED: probable E3 ubiquitin-protein ligase RNF144A-like [Macaca mulatta]" 87.23 224 98.78 98.78 1.10e-48 SP P50876 "RecName: Full=E3 ubiquitin-protein ligase RNF144A; AltName: Full=RING finger protein 144A; AltName: Full=UbcM4-interacting prot" 87.23 292 98.78 98.78 8.22e-48 SP Q925F3 "RecName: Full=E3 ubiquitin-protein ligase RNF144A; AltName: Full=RING finger protein 144A; AltName: Full=UbcM4-interacting prot" 87.23 292 97.56 97.56 4.01e-47 TPG DAA24481 "TPA: ring finger protein 144-like [Bos taurus]" 87.23 293 97.56 98.78 1.09e-47 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 P030609-14 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.15mM RING finger Domain {U-13C,15N;} 20mM {d-Tris-HCl(pH7.0);} 100mM {NaCl;} 1mM {d-DTT;} 0.02% {NaN3;} 0.1mM {ZnCl2;} 10%D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.15 mM '[U-13C; U-15N]' d-Tris-HCl 20 mM 'natural abundance' NaCl 100 mM 'natural abundance' d-DTT 1 mM 'natural abundance' NaN3 0.02 % 'natural abundance' ZnCl2 0.1 mM 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 2.6 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 20020425 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 0.8996 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_13C-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ save_3D_15N-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-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' 120 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 13C-separated NOESY' '3D 15N-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 'RING finger 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 3 3 SER HA H 4.506 0.030 1 2 3 3 SER HB2 H 3.918 0.030 1 3 3 3 SER HB3 H 3.918 0.030 1 4 3 3 SER C C 174.941 0.300 1 5 3 3 SER CA C 58.696 0.300 1 6 3 3 SER CB C 63.798 0.300 1 7 4 4 GLY HA2 H 4.001 0.030 2 8 4 4 GLY HA3 H 4.092 0.030 2 9 4 4 GLY C C 173.802 0.300 1 10 4 4 GLY CA C 45.364 0.300 1 11 5 5 SER H H 8.151 0.030 1 12 5 5 SER HA H 4.907 0.030 1 13 5 5 SER HB2 H 3.657 0.030 1 14 5 5 SER HB3 H 3.657 0.030 1 15 5 5 SER C C 173.827 0.300 1 16 5 5 SER CA C 57.876 0.300 1 17 5 5 SER CB C 65.255 0.300 1 18 5 5 SER N N 116.143 0.300 1 19 6 6 SER H H 8.762 0.030 1 20 6 6 SER HA H 4.636 0.030 1 21 6 6 SER HB2 H 3.701 0.030 2 22 6 6 SER HB3 H 3.744 0.030 2 23 6 6 SER C C 173.111 0.300 1 24 6 6 SER CA C 57.962 0.300 1 25 6 6 SER CB C 65.502 0.300 1 26 6 6 SER N N 117.093 0.300 1 27 7 7 GLY H H 8.243 0.030 1 28 7 7 GLY HA2 H 4.644 0.030 2 29 7 7 GLY HA3 H 3.531 0.030 2 30 7 7 GLY C C 173.135 0.300 1 31 7 7 GLY CA C 44.765 0.300 1 32 7 7 GLY N N 109.444 0.300 1 33 8 8 CYS H H 8.766 0.030 1 34 8 8 CYS HA H 4.667 0.030 1 35 8 8 CYS HB2 H 2.826 0.030 2 36 8 8 CYS HB3 H 3.793 0.030 2 37 8 8 CYS C C 177.546 0.300 1 38 8 8 CYS CA C 58.334 0.300 1 39 8 8 CYS CB C 32.685 0.300 1 40 8 8 CYS N N 124.701 0.300 1 41 9 9 LYS H H 9.050 0.030 1 42 9 9 LYS HA H 4.186 0.030 1 43 9 9 LYS HB2 H 1.819 0.030 2 44 9 9 LYS HB3 H 1.942 0.030 2 45 9 9 LYS HD2 H 1.697 0.030 1 46 9 9 LYS HD3 H 1.697 0.030 1 47 9 9 LYS HE2 H 2.980 0.030 1 48 9 9 LYS HE3 H 2.980 0.030 1 49 9 9 LYS HG2 H 1.534 0.030 2 50 9 9 LYS HG3 H 1.661 0.030 2 51 9 9 LYS C C 176.432 0.300 1 52 9 9 LYS CA C 58.933 0.300 1 53 9 9 LYS CB C 33.306 0.300 1 54 9 9 LYS CD C 29.664 0.300 1 55 9 9 LYS CE C 41.920 0.300 1 56 9 9 LYS CG C 25.552 0.300 1 57 9 9 LYS N N 129.397 0.300 1 58 10 10 LEU H H 9.109 0.030 1 59 10 10 LEU HA H 4.547 0.030 1 60 10 10 LEU HB2 H 2.237 0.030 2 61 10 10 LEU HB3 H 1.626 0.030 2 62 10 10 LEU HD1 H 0.404 0.030 1 63 10 10 LEU HD2 H 0.693 0.030 1 64 10 10 LEU HG H 1.673 0.030 1 65 10 10 LEU C C 177.474 0.300 1 66 10 10 LEU CA C 57.314 0.300 1 67 10 10 LEU CB C 42.817 0.300 1 68 10 10 LEU CD1 C 25.141 0.300 2 69 10 10 LEU CD2 C 21.851 0.300 2 70 10 10 LEU CG C 26.950 0.300 1 71 10 10 LEU N N 120.546 0.300 1 72 11 11 CYS H H 8.147 0.030 1 73 11 11 CYS HA H 4.866 0.030 1 74 11 11 CYS HB2 H 3.332 0.030 2 75 11 11 CYS HB3 H 2.856 0.030 2 76 11 11 CYS C C 176.722 0.300 1 77 11 11 CYS CA C 58.418 0.300 1 78 11 11 CYS CB C 32.777 0.300 1 79 11 11 CYS N N 116.827 0.300 1 80 12 12 LEU H H 8.215 0.030 1 81 12 12 LEU HA H 4.272 0.030 1 82 12 12 LEU HB2 H 1.712 0.030 2 83 12 12 LEU HB3 H 2.219 0.030 2 84 12 12 LEU HD1 H 0.923 0.030 1 85 12 12 LEU HD2 H 0.871 0.030 1 86 12 12 LEU HG H 1.480 0.030 1 87 12 12 LEU C C 176.747 0.300 1 88 12 12 LEU CA C 57.060 0.300 1 89 12 12 LEU CB C 38.195 0.300 1 90 12 12 LEU CD1 C 25.141 0.300 2 91 12 12 LEU CD2 C 22.920 0.300 2 92 12 12 LEU CG C 27.493 0.300 1 93 12 12 LEU N N 119.617 0.300 1 94 13 13 GLY H H 8.824 0.030 1 95 13 13 GLY HA2 H 4.207 0.030 2 96 13 13 GLY HA3 H 3.580 0.030 2 97 13 13 GLY C C 171.815 0.300 1 98 13 13 GLY CA C 44.115 0.300 1 99 13 13 GLY N N 110.849 0.300 1 100 14 14 GLU H H 7.664 0.030 1 101 14 14 GLU HA H 4.795 0.030 1 102 14 14 GLU HB2 H 1.657 0.030 1 103 14 14 GLU HB3 H 1.657 0.030 1 104 14 14 GLU HG2 H 1.881 0.030 2 105 14 14 GLU HG3 H 2.008 0.030 2 106 14 14 GLU C C 175.256 0.300 1 107 14 14 GLU CA C 54.983 0.300 1 108 14 14 GLU CB C 31.721 0.300 1 109 14 14 GLU CG C 36.162 0.300 1 110 14 14 GLU N N 119.484 0.300 1 111 15 15 TYR H H 8.415 0.030 1 112 15 15 TYR HA H 4.967 0.030 1 113 15 15 TYR HB2 H 2.829 0.030 2 114 15 15 TYR HB3 H 3.072 0.030 2 115 15 15 TYR HD1 H 7.093 0.030 1 116 15 15 TYR HD2 H 7.093 0.030 1 117 15 15 TYR HE1 H 6.786 0.030 1 118 15 15 TYR HE2 H 6.786 0.030 1 119 15 15 TYR C C 172.421 0.300 1 120 15 15 TYR CA C 55.889 0.300 1 121 15 15 TYR CB C 40.393 0.300 1 122 15 15 TYR CD1 C 133.697 0.300 1 123 15 15 TYR CD2 C 133.697 0.300 1 124 15 15 TYR CE1 C 118.341 0.300 1 125 15 15 TYR CE2 C 118.341 0.300 1 126 15 15 TYR N N 121.964 0.300 1 127 16 16 PRO HA H 4.724 0.030 1 128 16 16 PRO HB2 H 2.031 0.030 2 129 16 16 PRO HB3 H 2.529 0.030 2 130 16 16 PRO HD2 H 3.762 0.030 2 131 16 16 PRO HD3 H 3.943 0.030 2 132 16 16 PRO HG2 H 2.100 0.030 1 133 16 16 PRO HG3 H 2.100 0.030 1 134 16 16 PRO CA C 62.446 0.300 1 135 16 16 PRO CB C 32.777 0.300 1 136 16 16 PRO CD C 50.718 0.300 1 137 16 16 PRO CG C 28.168 0.300 1 138 17 17 VAL H H 8.315 0.030 1 139 17 17 VAL HA H 3.652 0.030 1 140 17 17 VAL HB H 2.105 0.030 1 141 17 17 VAL HG1 H 0.964 0.030 1 142 17 17 VAL HG2 H 0.945 0.030 1 143 17 17 VAL C C 177.922 0.300 1 144 17 17 VAL CA C 66.066 0.300 1 145 17 17 VAL CB C 31.721 0.300 1 146 17 17 VAL CG1 C 20.634 0.300 2 147 17 17 VAL CG2 C 21.022 0.300 2 148 17 17 VAL N N 120.148 0.300 1 149 18 18 GLU H H 9.255 0.030 1 150 18 18 GLU HA H 4.291 0.030 1 151 18 18 GLU HB2 H 2.124 0.030 1 152 18 18 GLU HB3 H 2.124 0.030 1 153 18 18 GLU HG2 H 2.399 0.030 1 154 18 18 GLU HG3 H 2.399 0.030 1 155 18 18 GLU C C 177.862 0.300 1 156 18 18 GLU CA C 59.197 0.300 1 157 18 18 GLU CB C 28.284 0.300 1 158 18 18 GLU CG C 36.738 0.300 1 159 18 18 GLU N N 119.668 0.300 1 160 19 19 GLN H H 8.197 0.030 1 161 19 19 GLN HA H 4.498 0.030 1 162 19 19 GLN HB2 H 2.472 0.030 2 163 19 19 GLN HB3 H 2.019 0.030 2 164 19 19 GLN HE21 H 7.661 0.030 2 165 19 19 GLN HE22 H 6.859 0.030 2 166 19 19 GLN HG2 H 2.478 0.030 2 167 19 19 GLN HG3 H 2.359 0.030 2 168 19 19 GLN C C 174.178 0.300 1 169 19 19 GLN CA C 55.552 0.300 1 170 19 19 GLN CB C 29.343 0.300 1 171 19 19 GLN CG C 34.764 0.300 1 172 19 19 GLN N N 118.045 0.300 1 173 19 19 GLN NE2 N 111.084 0.300 1 174 20 20 MET H H 7.658 0.030 1 175 20 20 MET HA H 5.066 0.030 1 176 20 20 MET HB2 H 2.032 0.030 2 177 20 20 MET HB3 H 1.881 0.030 2 178 20 20 MET HE H 1.733 0.030 1 179 20 20 MET HG2 H 2.293 0.030 2 180 20 20 MET HG3 H 2.492 0.030 2 181 20 20 MET C C 175.268 0.300 1 182 20 20 MET CA C 54.111 0.300 1 183 20 20 MET CB C 34.042 0.300 1 184 20 20 MET CE C 17.454 0.300 1 185 20 20 MET CG C 32.461 0.300 1 186 20 20 MET N N 118.687 0.300 1 187 21 21 THR H H 9.351 0.030 1 188 21 21 THR HA H 4.469 0.030 1 189 21 21 THR HB H 3.679 0.030 1 190 21 21 THR HG2 H 1.081 0.030 1 191 21 21 THR C C 171.912 0.300 1 192 21 21 THR CA C 62.895 0.300 1 193 21 21 THR CB C 72.671 0.300 1 194 21 21 THR CG2 C 21.357 0.300 1 195 21 21 THR N N 117.624 0.300 1 196 22 22 THR H H 8.355 0.030 1 197 22 22 THR HA H 4.918 0.030 1 198 22 22 THR HB H 3.819 0.030 1 199 22 22 THR HG2 H 0.913 0.030 1 200 22 22 THR C C 174.735 0.300 1 201 22 22 THR CA C 61.016 0.300 1 202 22 22 THR CB C 70.026 0.300 1 203 22 22 THR CG2 C 20.864 0.300 1 204 22 22 THR N N 122.253 0.300 1 205 23 23 ILE H H 8.905 0.030 1 206 23 23 ILE HA H 3.984 0.030 1 207 23 23 ILE HB H 2.464 0.030 1 208 23 23 ILE HD1 H 1.020 0.030 1 209 23 23 ILE HG12 H 1.026 0.030 2 210 23 23 ILE HG13 H 1.802 0.030 2 211 23 23 ILE HG2 H 1.126 0.030 1 212 23 23 ILE C C 177.207 0.300 1 213 23 23 ILE CA C 61.898 0.300 1 214 23 23 ILE CB C 37.291 0.300 1 215 23 23 ILE CD1 C 14.119 0.300 1 216 23 23 ILE CG1 C 27.855 0.300 1 217 23 23 ILE CG2 C 19.794 0.300 1 218 23 23 ILE N N 130.231 0.300 1 219 24 24 ALA H H 10.245 0.030 1 220 24 24 ALA HA H 3.890 0.030 1 221 24 24 ALA HB H 1.435 0.030 1 222 24 24 ALA C C 181.873 0.300 1 223 24 24 ALA CA C 56.252 0.300 1 224 24 24 ALA CB C 18.209 0.300 1 225 24 24 ALA N N 133.297 0.300 1 226 25 25 GLN H H 9.761 0.030 1 227 25 25 GLN HA H 4.019 0.030 1 228 25 25 GLN HB2 H 2.086 0.030 2 229 25 25 GLN HB3 H 2.167 0.030 2 230 25 25 GLN HE21 H 6.910 0.030 2 231 25 25 GLN HE22 H 7.591 0.030 2 232 25 25 GLN HG2 H 2.375 0.030 2 233 25 25 GLN HG3 H 2.768 0.030 2 234 25 25 GLN C C 177.026 0.300 1 235 25 25 GLN CA C 60.094 0.300 1 236 25 25 GLN CB C 29.331 0.300 1 237 25 25 GLN CG C 34.435 0.300 1 238 25 25 GLN N N 115.805 0.300 1 239 25 25 GLN NE2 N 111.095 0.300 1 240 26 26 CYS H H 7.292 0.030 1 241 26 26 CYS HA H 4.617 0.030 1 242 26 26 CYS HB2 H 3.069 0.030 2 243 26 26 CYS HB3 H 2.306 0.030 2 244 26 26 CYS C C 175.789 0.300 1 245 26 26 CYS CA C 56.773 0.300 1 246 26 26 CYS CB C 34.329 0.300 1 247 26 26 CYS N N 111.126 0.300 1 248 27 27 GLN H H 8.403 0.030 1 249 27 27 GLN HA H 3.902 0.030 1 250 27 27 GLN HB2 H 2.308 0.030 2 251 27 27 GLN HB3 H 2.467 0.030 2 252 27 27 GLN HE21 H 7.682 0.030 2 253 27 27 GLN HE22 H 6.944 0.030 2 254 27 27 GLN HG2 H 2.194 0.030 1 255 27 27 GLN HG3 H 2.194 0.030 1 256 27 27 GLN C C 175.486 0.300 1 257 27 27 GLN CA C 57.888 0.300 1 258 27 27 GLN CB C 25.679 0.300 1 259 27 27 GLN CG C 34.599 0.300 1 260 27 27 GLN N N 117.093 0.300 1 261 27 27 GLN NE2 N 115.594 0.300 1 262 28 28 CYS H H 8.332 0.030 1 263 28 28 CYS HA H 3.934 0.030 1 264 28 28 CYS HB2 H 2.794 0.030 1 265 28 28 CYS HB3 H 2.794 0.030 1 266 28 28 CYS C C 173.644 0.300 1 267 28 28 CYS CA C 63.164 0.300 1 268 28 28 CYS CB C 32.561 0.300 1 269 28 28 CYS N N 123.601 0.300 1 270 29 29 ILE H H 7.354 0.030 1 271 29 29 ILE HA H 4.937 0.030 1 272 29 29 ILE HB H 1.418 0.030 1 273 29 29 ILE HD1 H 0.758 0.030 1 274 29 29 ILE HG12 H 0.876 0.030 2 275 29 29 ILE HG13 H 1.470 0.030 2 276 29 29 ILE HG2 H 0.719 0.030 1 277 29 29 ILE C C 173.462 0.300 1 278 29 29 ILE CA C 59.522 0.300 1 279 29 29 ILE CB C 41.198 0.300 1 280 29 29 ILE CD1 C 14.284 0.300 1 281 29 29 ILE CG1 C 27.855 0.300 1 282 29 29 ILE CG2 C 16.664 0.300 1 283 29 29 ILE N N 118.820 0.300 1 284 30 30 PHE H H 8.356 0.030 1 285 30 30 PHE HA H 5.083 0.030 1 286 30 30 PHE HB2 H 3.450 0.030 2 287 30 30 PHE HB3 H 2.344 0.030 2 288 30 30 PHE HD1 H 7.121 0.030 1 289 30 30 PHE HD2 H 7.121 0.030 1 290 30 30 PHE HE1 H 7.238 0.030 1 291 30 30 PHE HE2 H 7.238 0.030 1 292 30 30 PHE HZ H 7.252 0.030 1 293 30 30 PHE C C 174.565 0.300 1 294 30 30 PHE CA C 55.773 0.300 1 295 30 30 PHE CB C 44.981 0.300 1 296 30 30 PHE CD1 C 132.161 0.300 1 297 30 30 PHE CD2 C 132.161 0.300 1 298 30 30 PHE CE1 C 131.671 0.300 3 299 30 30 PHE CE2 C 131.671 0.300 3 300 30 30 PHE CZ C 129.837 0.300 1 301 30 30 PHE N N 121.078 0.300 1 302 31 31 CYS H H 10.363 0.030 1 303 31 31 CYS HA H 5.230 0.030 1 304 31 31 CYS HB2 H 2.844 0.030 2 305 31 31 CYS HB3 H 2.593 0.030 2 306 31 31 CYS C C 175.789 0.300 1 307 31 31 CYS CA C 59.574 0.300 1 308 31 31 CYS CB C 30.381 0.300 1 309 31 31 CYS N N 124.174 0.300 1 310 32 32 THR H H 8.708 0.030 1 311 32 32 THR HA H 3.641 0.030 1 312 32 32 THR HB H 3.848 0.030 1 313 32 32 THR HG2 H 1.159 0.030 1 314 32 32 THR C C 175.692 0.300 1 315 32 32 THR CA C 66.630 0.300 1 316 32 32 THR CB C 68.444 0.300 1 317 32 32 THR CG2 C 22.210 0.300 1 318 32 32 THR N N 120.673 0.300 1 319 33 33 LEU H H 8.076 0.030 1 320 33 33 LEU HA H 4.060 0.030 1 321 33 33 LEU HB2 H 1.661 0.030 2 322 33 33 LEU HB3 H 1.776 0.030 2 323 33 33 LEU HD1 H 0.887 0.030 1 324 33 33 LEU HD2 H 0.925 0.030 1 325 33 33 LEU HG H 1.666 0.030 1 326 33 33 LEU C C 180.152 0.300 1 327 33 33 LEU CA C 58.915 0.300 1 328 33 33 LEU CB C 41.298 0.300 1 329 33 33 LEU CD1 C 23.795 0.300 2 330 33 33 LEU CD2 C 24.325 0.300 2 331 33 33 LEU CG C 26.965 0.300 1 332 33 33 LEU N N 120.679 0.300 1 333 34 34 CYS HA H 3.852 0.030 1 334 34 34 CYS HB2 H 3.164 0.030 2 335 34 34 CYS HB3 H 2.829 0.030 2 336 34 34 CYS C C 179.546 0.300 1 337 34 34 CYS CA C 65.687 0.300 1 338 34 34 CYS CB C 29.645 0.300 1 339 35 35 LEU H H 8.205 0.030 1 340 35 35 LEU HA H 3.878 0.030 1 341 35 35 LEU HB2 H 1.881 0.030 2 342 35 35 LEU HB3 H 1.406 0.030 2 343 35 35 LEU HD1 H 0.784 0.030 1 344 35 35 LEU HD2 H 0.652 0.030 1 345 35 35 LEU HG H 1.556 0.030 1 346 35 35 LEU C C 177.413 0.300 1 347 35 35 LEU CA C 57.805 0.300 1 348 35 35 LEU CB C 42.225 0.300 1 349 35 35 LEU CD1 C 26.128 0.300 2 350 35 35 LEU CD2 C 24.071 0.300 2 351 35 35 LEU CG C 26.967 0.300 1 352 35 35 LEU N N 121.034 0.300 1 353 36 36 LYS H H 9.018 0.030 1 354 36 36 LYS HA H 3.801 0.030 1 355 36 36 LYS HB2 H 1.897 0.030 2 356 36 36 LYS HB3 H 1.942 0.030 2 357 36 36 LYS HD2 H 1.635 0.030 2 358 36 36 LYS HD3 H 1.739 0.030 2 359 36 36 LYS HE2 H 3.109 0.030 2 360 36 36 LYS HE3 H 3.056 0.030 2 361 36 36 LYS HG2 H 1.305 0.030 2 362 36 36 LYS HG3 H 1.445 0.030 2 363 36 36 LYS C C 177.946 0.300 1 364 36 36 LYS CA C 60.518 0.300 1 365 36 36 LYS CB C 33.384 0.300 1 366 36 36 LYS CD C 30.400 0.300 1 367 36 36 LYS CE C 42.166 0.300 1 368 36 36 LYS CG C 24.894 0.300 1 369 36 36 LYS N N 120.210 0.300 1 370 37 37 GLN H H 7.738 0.030 1 371 37 37 GLN HA H 4.089 0.030 1 372 37 37 GLN HB2 H 2.132 0.030 2 373 37 37 GLN HB3 H 2.189 0.030 2 374 37 37 GLN HE21 H 7.339 0.030 2 375 37 37 GLN HE22 H 6.905 0.030 2 376 37 37 GLN HG2 H 2.410 0.030 2 377 37 37 GLN HG3 H 2.569 0.030 2 378 37 37 GLN C C 178.007 0.300 1 379 37 37 GLN CA C 59.103 0.300 1 380 37 37 GLN CB C 28.860 0.300 1 381 37 37 GLN CG C 34.363 0.300 1 382 37 37 GLN N N 116.827 0.300 1 383 37 37 GLN NE2 N 111.084 0.300 1 384 38 38 TYR H H 7.756 0.030 1 385 38 38 TYR HA H 4.257 0.030 1 386 38 38 TYR HB2 H 3.171 0.030 2 387 38 38 TYR HB3 H 3.112 0.030 2 388 38 38 TYR HD1 H 7.013 0.030 1 389 38 38 TYR HD2 H 7.013 0.030 1 390 38 38 TYR HE1 H 6.692 0.030 1 391 38 38 TYR HE2 H 6.692 0.030 1 392 38 38 TYR C C 176.553 0.300 1 393 38 38 TYR CA C 60.540 0.300 1 394 38 38 TYR CB C 38.031 0.300 1 395 38 38 TYR CD1 C 133.352 0.300 1 396 38 38 TYR CD2 C 133.352 0.300 1 397 38 38 TYR CE1 C 118.142 0.300 1 398 38 38 TYR CE2 C 118.142 0.300 1 399 38 38 TYR N N 120.414 0.300 1 400 39 39 VAL H H 8.487 0.030 1 401 39 39 VAL HA H 3.184 0.030 1 402 39 39 VAL HB H 2.008 0.030 1 403 39 39 VAL HG1 H 1.072 0.030 1 404 39 39 VAL HG2 H 0.814 0.030 1 405 39 39 VAL C C 177.692 0.300 1 406 39 39 VAL CA C 66.720 0.300 1 407 39 39 VAL CB C 31.985 0.300 1 408 39 39 VAL CG1 C 24.291 0.300 2 409 39 39 VAL CG2 C 23.533 0.300 2 410 39 39 VAL N N 118.156 0.300 1 411 40 40 GLU H H 8.591 0.030 1 412 40 40 GLU HA H 3.687 0.030 1 413 40 40 GLU HB2 H 1.923 0.030 2 414 40 40 GLU HB3 H 2.166 0.030 2 415 40 40 GLU HG2 H 2.071 0.030 2 416 40 40 GLU HG3 H 2.811 0.030 2 417 40 40 GLU C C 178.940 0.300 1 418 40 40 GLU CA C 61.034 0.300 1 419 40 40 GLU CB C 29.395 0.300 1 420 40 40 GLU CG C 38.712 0.300 1 421 40 40 GLU N N 117.226 0.300 1 422 41 41 LEU H H 7.864 0.030 1 423 41 41 LEU HA H 4.044 0.030 1 424 41 41 LEU HB2 H 1.761 0.030 1 425 41 41 LEU HB3 H 1.761 0.030 1 426 41 41 LEU HD1 H 0.893 0.030 1 427 41 41 LEU HD2 H 0.931 0.030 1 428 41 41 LEU HG H 1.577 0.030 1 429 41 41 LEU C C 179.328 0.300 1 430 41 41 LEU CA C 58.353 0.300 1 431 41 41 LEU CB C 41.403 0.300 1 432 41 41 LEU CD1 C 23.797 0.300 2 433 41 41 LEU CD2 C 24.590 0.300 2 434 41 41 LEU CG C 27.229 0.300 1 435 41 41 LEU N N 119.085 0.300 1 436 42 42 LEU H H 7.373 0.030 1 437 42 42 LEU HA H 3.980 0.030 1 438 42 42 LEU HB2 H 1.290 0.030 2 439 42 42 LEU HB3 H 1.634 0.030 2 440 42 42 LEU HD1 H 0.530 0.030 1 441 42 42 LEU HD2 H 0.753 0.030 1 442 42 42 LEU HG H 1.462 0.030 1 443 42 42 LEU C C 180.746 0.300 1 444 42 42 LEU CA C 57.980 0.300 1 445 42 42 LEU CB C 41.650 0.300 1 446 42 42 LEU CD1 C 26.045 0.300 2 447 42 42 LEU CD2 C 23.533 0.300 2 448 42 42 LEU CG C 27.758 0.300 1 449 42 42 LEU N N 119.351 0.300 1 450 43 43 ILE H H 8.141 0.030 1 451 43 43 ILE HA H 3.772 0.030 1 452 43 43 ILE HB H 1.722 0.030 1 453 43 43 ILE HD1 H 0.579 0.030 1 454 43 43 ILE HG12 H 1.840 0.030 2 455 43 43 ILE HG13 H 0.968 0.030 2 456 43 43 ILE HG2 H 0.966 0.030 1 457 43 43 ILE C C 178.722 0.300 1 458 43 43 ILE CA C 65.244 0.300 1 459 43 43 ILE CB C 38.061 0.300 1 460 43 43 ILE CD1 C 14.613 0.300 1 461 43 43 ILE CG1 C 29.481 0.300 1 462 43 43 ILE CG2 C 17.985 0.300 1 463 43 43 ILE N N 119.882 0.300 1 464 44 44 LYS H H 8.443 0.030 1 465 44 44 LYS HA H 3.894 0.030 1 466 44 44 LYS HB2 H 1.964 0.030 1 467 44 44 LYS HB3 H 1.964 0.030 1 468 44 44 LYS HD2 H 1.688 0.030 1 469 44 44 LYS HD3 H 1.688 0.030 1 470 44 44 LYS HE2 H 2.930 0.030 2 471 44 44 LYS HE3 H 3.001 0.030 2 472 44 44 LYS HG2 H 1.371 0.030 2 473 44 44 LYS HG3 H 1.623 0.030 2 474 44 44 LYS C C 178.661 0.300 1 475 44 44 LYS CA C 60.278 0.300 1 476 44 44 LYS CB C 32.513 0.300 1 477 44 44 LYS CD C 29.607 0.300 1 478 44 44 LYS CE C 42.002 0.300 1 479 44 44 LYS CG C 25.644 0.300 1 480 44 44 LYS N N 121.343 0.300 1 481 45 45 GLU H H 8.091 0.030 1 482 45 45 GLU HA H 4.181 0.030 1 483 45 45 GLU HB2 H 2.170 0.030 2 484 45 45 GLU HB3 H 2.117 0.030 2 485 45 45 GLU HG2 H 2.259 0.030 2 486 45 45 GLU HG3 H 2.431 0.030 2 487 45 45 GLU C C 178.177 0.300 1 488 45 45 GLU CA C 58.125 0.300 1 489 45 45 GLU CB C 29.847 0.300 1 490 45 45 GLU CG C 36.820 0.300 1 491 45 45 GLU N N 117.529 0.300 1 492 46 46 GLY H H 7.712 0.030 1 493 46 46 GLY HA2 H 3.967 0.030 2 494 46 46 GLY HA3 H 3.863 0.030 2 495 46 46 GLY C C 173.863 0.300 1 496 46 46 GLY CA C 46.574 0.300 1 497 46 46 GLY N N 106.069 0.300 1 498 47 47 LEU H H 8.108 0.030 1 499 47 47 LEU HA H 4.338 0.030 1 500 47 47 LEU HB2 H 1.679 0.030 2 501 47 47 LEU HB3 H 1.627 0.030 2 502 47 47 LEU HD1 H 0.877 0.030 1 503 47 47 LEU HD2 H 0.934 0.030 1 504 47 47 LEU HG H 1.575 0.030 1 505 47 47 LEU C C 177.147 0.300 1 506 47 47 LEU CA C 55.854 0.300 1 507 47 47 LEU CB C 42.817 0.300 1 508 47 47 LEU CD1 C 24.323 0.300 2 509 47 47 LEU CD2 C 24.851 0.300 2 510 47 47 LEU CG C 27.229 0.300 1 511 47 47 LEU N N 120.281 0.300 1 512 48 48 GLU H H 8.464 0.030 1 513 48 48 GLU HA H 4.471 0.030 1 514 48 48 GLU HB2 H 2.175 0.030 2 515 48 48 GLU HB3 H 1.833 0.030 2 516 48 48 GLU HG2 H 2.273 0.030 2 517 48 48 GLU HG3 H 2.339 0.030 2 518 48 48 GLU C C 175.801 0.300 1 519 48 48 GLU CA C 55.885 0.300 1 520 48 48 GLU CB C 31.246 0.300 1 521 48 48 GLU CG C 36.162 0.300 1 522 48 48 GLU N N 120.281 0.300 1 523 49 49 THR H H 7.870 0.030 1 524 49 49 THR HA H 4.353 0.030 1 525 49 49 THR HB H 4.283 0.030 1 526 49 49 THR HG2 H 1.057 0.030 1 527 49 49 THR C C 173.935 0.300 1 528 49 49 THR CA C 61.241 0.300 1 529 49 49 THR CB C 69.765 0.300 1 530 49 49 THR CG2 C 21.851 0.300 1 531 49 49 THR N N 110.186 0.300 1 532 50 50 ALA H H 8.215 0.030 1 533 50 50 ALA HA H 4.516 0.030 1 534 50 50 ALA HB H 1.259 0.030 1 535 50 50 ALA C C 176.662 0.300 1 536 50 50 ALA CA C 51.764 0.300 1 537 50 50 ALA CB C 19.319 0.300 1 538 50 50 ALA N N 125.062 0.300 1 539 51 51 ILE H H 9.090 0.030 1 540 51 51 ILE HA H 4.121 0.030 1 541 51 51 ILE HB H 1.933 0.030 1 542 51 51 ILE HD1 H 0.680 0.030 1 543 51 51 ILE HG12 H 1.511 0.030 2 544 51 51 ILE HG13 H 1.231 0.030 2 545 51 51 ILE HG2 H 0.938 0.030 1 546 51 51 ILE C C 175.692 0.300 1 547 51 51 ILE CA C 60.739 0.300 1 548 51 51 ILE CB C 37.002 0.300 1 549 51 51 ILE CD1 C 12.367 0.300 1 550 51 51 ILE CG1 C 27.493 0.300 1 551 51 51 ILE CG2 C 18.596 0.300 1 552 51 51 ILE N N 123.685 0.300 1 553 52 52 SER H H 8.768 0.030 1 554 52 52 SER HA H 4.289 0.030 1 555 52 52 SER HB2 H 3.737 0.030 2 556 52 52 SER HB3 H 3.791 0.030 2 557 52 52 SER C C 173.996 0.300 1 558 52 52 SER CA C 58.895 0.300 1 559 52 52 SER CB C 64.504 0.300 1 560 52 52 SER N N 123.893 0.300 1 561 53 53 CYS H H 7.927 0.030 1 562 53 53 CYS HA H 3.967 0.030 1 563 53 53 CYS HB2 H 2.763 0.030 2 564 53 53 CYS HB3 H 2.644 0.030 2 565 53 53 CYS C C 175.062 0.300 1 566 53 53 CYS CA C 58.106 0.300 1 567 53 53 CYS CB C 30.664 0.300 1 568 53 53 CYS N N 126.922 0.300 1 569 54 54 PRO HA H 3.790 0.030 1 570 54 54 PRO HB2 H 1.010 0.030 2 571 54 54 PRO HB3 H 0.306 0.030 2 572 54 54 PRO HD2 H 2.812 0.030 2 573 54 54 PRO HD3 H 3.863 0.030 2 574 54 54 PRO HG2 H 0.157 0.030 1 575 54 54 PRO HG3 H 0.157 0.030 1 576 54 54 PRO CA C 63.952 0.300 1 577 54 54 PRO CB C 30.716 0.300 1 578 54 54 PRO CD C 50.478 0.300 1 579 54 54 PRO CG C 25.382 0.300 1 580 55 55 ASP H H 8.332 0.030 1 581 55 55 ASP HA H 4.614 0.030 1 582 55 55 ASP HB2 H 2.544 0.030 2 583 55 55 ASP HB3 H 3.354 0.030 2 584 55 55 ASP C C 177.074 0.300 1 585 55 55 ASP CA C 53.442 0.300 1 586 55 55 ASP CB C 41.342 0.300 1 587 55 55 ASP N N 117.884 0.300 1 588 56 56 ALA H H 9.034 0.030 1 589 56 56 ALA HA H 4.144 0.030 1 590 56 56 ALA HB H 1.490 0.030 1 591 56 56 ALA C C 178.237 0.300 1 592 56 56 ALA CA C 54.746 0.300 1 593 56 56 ALA CB C 18.250 0.300 1 594 56 56 ALA N N 133.532 0.300 1 595 57 57 ALA H H 8.507 0.030 1 596 57 57 ALA HA H 4.489 0.030 1 597 57 57 ALA HB H 1.344 0.030 1 598 57 57 ALA C C 175.899 0.300 1 599 57 57 ALA CA C 50.334 0.300 1 600 57 57 ALA CB C 18.250 0.300 1 601 57 57 ALA N N 120.209 0.300 1 602 58 58 CYS H H 7.586 0.030 1 603 58 58 CYS HA H 4.054 0.030 1 604 58 58 CYS HB2 H 3.861 0.030 2 605 58 58 CYS HB3 H 2.655 0.030 2 606 58 58 CYS C C 177.922 0.300 1 607 58 58 CYS CA C 58.458 0.300 1 608 58 58 CYS CB C 29.043 0.300 1 609 58 58 CYS N N 124.939 0.300 1 610 59 59 PRO HA H 4.395 0.030 1 611 59 59 PRO HB2 H 2.050 0.030 2 612 59 59 PRO HB3 H 2.422 0.030 2 613 59 59 PRO HD2 H 3.822 0.030 2 614 59 59 PRO HD3 H 4.074 0.030 2 615 59 59 PRO HG2 H 2.046 0.030 2 616 59 59 PRO HG3 H 2.117 0.030 2 617 59 59 PRO C C 177.753 0.300 1 618 59 59 PRO CA C 64.802 0.300 1 619 59 59 PRO CB C 32.727 0.300 1 620 59 59 PRO CD C 51.901 0.300 1 621 59 59 PRO CG C 27.322 0.300 1 622 60 60 LYS H H 8.083 0.030 1 623 60 60 LYS HA H 4.595 0.030 1 624 60 60 LYS HB2 H 1.342 0.030 2 625 60 60 LYS HB3 H 2.080 0.030 2 626 60 60 LYS HD2 H 1.755 0.030 1 627 60 60 LYS HD3 H 1.755 0.030 1 628 60 60 LYS HE2 H 3.029 0.030 1 629 60 60 LYS HE3 H 3.029 0.030 1 630 60 60 LYS HG2 H 1.404 0.030 2 631 60 60 LYS HG3 H 1.527 0.030 2 632 60 60 LYS C C 174.856 0.300 1 633 60 60 LYS CA C 54.413 0.300 1 634 60 60 LYS CB C 33.795 0.300 1 635 60 60 LYS CD C 29.006 0.300 1 636 60 60 LYS CE C 42.331 0.300 1 637 60 60 LYS CG C 25.634 0.300 1 638 60 60 LYS N N 117.949 0.300 1 639 61 61 GLN H H 7.926 0.030 1 640 61 61 GLN HA H 3.906 0.030 1 641 61 61 GLN HB2 H 2.107 0.030 2 642 61 61 GLN HB3 H 2.204 0.030 2 643 61 61 GLN HE21 H 7.648 0.030 2 644 61 61 GLN HE22 H 6.637 0.030 2 645 61 61 GLN HG2 H 2.294 0.030 2 646 61 61 GLN HG3 H 2.368 0.030 2 647 61 61 GLN C C 176.007 0.300 1 648 61 61 GLN CA C 57.308 0.300 1 649 61 61 GLN CB C 26.506 0.300 1 650 61 61 GLN CG C 34.517 0.300 1 651 61 61 GLN N N 119.749 0.300 1 652 61 61 GLN NE2 N 112.858 0.300 1 653 62 62 GLY H H 9.244 0.030 1 654 62 62 GLY HA2 H 4.222 0.030 2 655 62 62 GLY HA3 H 3.919 0.030 2 656 62 62 GLY C C 174.553 0.300 1 657 62 62 GLY CA C 45.154 0.300 1 658 62 62 GLY N N 108.061 0.300 1 659 63 63 HIS H H 8.098 0.030 1 660 63 63 HIS HA H 5.079 0.030 1 661 63 63 HIS HB2 H 3.188 0.030 2 662 63 63 HIS HB3 H 2.930 0.030 2 663 63 63 HIS HD2 H 6.758 0.030 1 664 63 63 HIS HE1 H 8.290 0.030 1 665 63 63 HIS C C 173.972 0.300 1 666 63 63 HIS CA C 55.225 0.300 1 667 63 63 HIS CB C 31.962 0.300 1 668 63 63 HIS CD2 C 119.937 0.300 1 669 63 63 HIS CE1 C 137.546 0.300 1 670 63 63 HIS N N 116.966 0.300 1 671 64 64 LEU H H 8.642 0.030 1 672 64 64 LEU HA H 4.469 0.030 1 673 64 64 LEU HB2 H 1.544 0.030 2 674 64 64 LEU HB3 H 1.655 0.030 2 675 64 64 LEU HD1 H 0.810 0.030 1 676 64 64 LEU HD2 H 0.830 0.030 1 677 64 64 LEU HG H 1.696 0.030 1 678 64 64 LEU C C 177.122 0.300 1 679 64 64 LEU CA C 56.102 0.300 1 680 64 64 LEU CB C 43.048 0.300 1 681 64 64 LEU CD1 C 26.439 0.300 2 682 64 64 LEU CD2 C 25.578 0.300 2 683 64 64 LEU CG C 30.322 0.300 1 684 64 64 LEU N N 122.499 0.300 1 685 65 65 GLN H H 9.788 0.030 1 686 65 65 GLN HA H 4.640 0.030 1 687 65 65 GLN HB2 H 2.496 0.030 2 688 65 65 GLN HB3 H 2.119 0.030 2 689 65 65 GLN HE21 H 7.581 0.030 2 690 65 65 GLN HE22 H 7.025 0.030 2 691 65 65 GLN HG2 H 2.552 0.030 2 692 65 65 GLN HG3 H 2.774 0.030 2 693 65 65 GLN C C 177.947 0.300 1 694 65 65 GLN CA C 54.306 0.300 1 695 65 65 GLN CB C 30.999 0.300 1 696 65 65 GLN CG C 34.627 0.300 1 697 65 65 GLN N N 121.875 0.300 1 698 65 65 GLN NE2 N 112.413 0.300 1 699 66 66 GLU H H 9.221 0.030 1 700 66 66 GLU HA H 3.816 0.030 1 701 66 66 GLU HB2 H 2.135 0.030 2 702 66 66 GLU HB3 H 2.284 0.030 2 703 66 66 GLU HG2 H 2.313 0.030 1 704 66 66 GLU HG3 H 2.313 0.030 1 705 66 66 GLU C C 177.656 0.300 1 706 66 66 GLU CA C 61.331 0.300 1 707 66 66 GLU CB C 29.642 0.300 1 708 66 66 GLU CG C 37.231 0.300 1 709 66 66 GLU N N 123.305 0.300 1 710 67 67 ASN H H 8.736 0.030 1 711 67 67 ASN HA H 4.534 0.030 1 712 67 67 ASN HB2 H 2.829 0.030 2 713 67 67 ASN HB3 H 2.890 0.030 2 714 67 67 ASN HD21 H 7.702 0.030 2 715 67 67 ASN HD22 H 6.943 0.030 2 716 67 67 ASN C C 177.219 0.300 1 717 67 67 ASN CA C 56.178 0.300 1 718 67 67 ASN CB C 37.102 0.300 1 719 67 67 ASN N N 113.743 0.300 1 720 67 67 ASN ND2 N 113.442 0.300 1 721 68 68 GLU H H 7.267 0.030 1 722 68 68 GLU HA H 4.152 0.030 1 723 68 68 GLU HB2 H 1.954 0.030 2 724 68 68 GLU HB3 H 2.580 0.030 2 725 68 68 GLU HG2 H 2.371 0.030 2 726 68 68 GLU HG3 H 2.233 0.030 2 727 68 68 GLU C C 178.262 0.300 1 728 68 68 GLU CA C 58.616 0.300 1 729 68 68 GLU CB C 30.651 0.300 1 730 68 68 GLU CG C 38.136 0.300 1 731 68 68 GLU N N 119.882 0.300 1 732 69 69 ILE H H 7.554 0.030 1 733 69 69 ILE HA H 3.488 0.030 1 734 69 69 ILE HB H 1.738 0.030 1 735 69 69 ILE HD1 H 0.528 0.030 1 736 69 69 ILE HG12 H 0.714 0.030 2 737 69 69 ILE HG13 H 1.605 0.030 2 738 69 69 ILE HG2 H 0.535 0.030 1 739 69 69 ILE C C 178.019 0.300 1 740 69 69 ILE CA C 65.410 0.300 1 741 69 69 ILE CB C 38.712 0.300 1 742 69 69 ILE CD1 C 13.790 0.300 1 743 69 69 ILE CG1 C 29.335 0.300 1 744 69 69 ILE CG2 C 17.631 0.300 1 745 69 69 ILE N N 118.687 0.300 1 746 70 70 GLU H H 8.288 0.030 1 747 70 70 GLU HA H 4.142 0.030 1 748 70 70 GLU HB2 H 2.094 0.030 2 749 70 70 GLU HB3 H 2.165 0.030 2 750 70 70 GLU HG2 H 2.273 0.030 2 751 70 70 GLU HG3 H 2.333 0.030 2 752 70 70 GLU C C 177.959 0.300 1 753 70 70 GLU CA C 59.683 0.300 1 754 70 70 GLU CB C 29.929 0.300 1 755 70 70 GLU CG C 36.327 0.300 1 756 70 70 GLU N N 118.484 0.300 1 757 71 71 CYS H H 7.255 0.030 1 758 71 71 CYS HA H 4.474 0.030 1 759 71 71 CYS HB2 H 3.056 0.030 2 760 71 71 CYS HB3 H 3.115 0.030 2 761 71 71 CYS C C 175.075 0.300 1 762 71 71 CYS CA C 60.252 0.300 1 763 71 71 CYS CB C 27.425 0.300 1 764 71 71 CYS N N 111.780 0.300 1 765 72 72 MET H H 7.674 0.030 1 766 72 72 MET HA H 4.560 0.030 1 767 72 72 MET HB2 H 1.954 0.030 2 768 72 72 MET HB3 H 2.195 0.030 2 769 72 72 MET HE H 1.972 0.030 1 770 72 72 MET HG2 H 2.507 0.030 2 771 72 72 MET HG3 H 2.600 0.030 2 772 72 72 MET C C 176.020 0.300 1 773 72 72 MET CA C 57.016 0.300 1 774 72 72 MET CB C 37.003 0.300 1 775 72 72 MET CE C 17.290 0.300 1 776 72 72 MET CG C 31.803 0.300 1 777 72 72 MET N N 117.632 0.300 1 778 73 73 VAL H H 7.318 0.030 1 779 73 73 VAL HA H 4.721 0.030 1 780 73 73 VAL HB H 2.239 0.030 1 781 73 73 VAL HG1 H 0.931 0.030 1 782 73 73 VAL HG2 H 0.776 0.030 1 783 73 73 VAL C C 175.704 0.300 1 784 73 73 VAL CA C 59.657 0.300 1 785 73 73 VAL CB C 35.155 0.300 1 786 73 73 VAL CG1 C 22.569 0.300 2 787 73 73 VAL CG2 C 18.725 0.300 2 788 73 73 VAL N N 109.507 0.300 1 789 74 74 ALA H H 8.536 0.030 1 790 74 74 ALA HA H 4.317 0.030 1 791 74 74 ALA HB H 1.545 0.030 1 792 74 74 ALA C C 179.061 0.300 1 793 74 74 ALA CA C 51.938 0.300 1 794 74 74 ALA CB C 19.568 0.300 1 795 74 74 ALA N N 124.259 0.300 1 796 75 75 ALA H H 8.999 0.030 1 797 75 75 ALA HA H 4.057 0.030 1 798 75 75 ALA HB H 1.507 0.030 1 799 75 75 ALA C C 180.394 0.300 1 800 75 75 ALA CA C 56.007 0.300 1 801 75 75 ALA CB C 18.250 0.300 1 802 75 75 ALA N N 125.997 0.300 1 803 76 76 GLU H H 9.453 0.030 1 804 76 76 GLU HA H 4.115 0.030 1 805 76 76 GLU HB2 H 2.025 0.030 2 806 76 76 GLU HB3 H 2.061 0.030 2 807 76 76 GLU HG2 H 2.330 0.030 1 808 76 76 GLU HG3 H 2.330 0.030 1 809 76 76 GLU C C 179.098 0.300 1 810 76 76 GLU CA C 59.623 0.300 1 811 76 76 GLU CB C 28.550 0.300 1 812 76 76 GLU CG C 36.162 0.300 1 813 76 76 GLU N N 116.027 0.300 1 814 77 77 ILE H H 7.228 0.030 1 815 77 77 ILE HA H 3.897 0.030 1 816 77 77 ILE HB H 2.251 0.030 1 817 77 77 ILE HD1 H 0.843 0.030 1 818 77 77 ILE HG12 H 1.590 0.030 2 819 77 77 ILE HG13 H 1.406 0.030 2 820 77 77 ILE HG2 H 0.935 0.030 1 821 77 77 ILE C C 177.862 0.300 1 822 77 77 ILE CA C 62.316 0.300 1 823 77 77 ILE CB C 36.139 0.300 1 824 77 77 ILE CD1 C 10.585 0.300 1 825 77 77 ILE CG1 C 27.773 0.300 1 826 77 77 ILE CG2 C 18.513 0.300 1 827 77 77 ILE N N 121.078 0.300 1 828 78 78 MET H H 8.032 0.030 1 829 78 78 MET HA H 4.470 0.030 1 830 78 78 MET HB2 H 1.911 0.030 2 831 78 78 MET HB3 H 2.393 0.030 2 832 78 78 MET HE H 2.097 0.030 1 833 78 78 MET HG2 H 2.502 0.030 2 834 78 78 MET HG3 H 2.871 0.030 2 835 78 78 MET C C 178.516 0.300 1 836 78 78 MET CA C 57.033 0.300 1 837 78 78 MET CB C 31.163 0.300 1 838 78 78 MET CE C 18.612 0.300 1 839 78 78 MET CG C 32.625 0.300 1 840 78 78 MET N N 122.236 0.300 1 841 79 79 GLN H H 8.228 0.030 1 842 79 79 GLN HA H 4.020 0.030 1 843 79 79 GLN HB2 H 2.131 0.030 2 844 79 79 GLN HB3 H 2.169 0.030 2 845 79 79 GLN HE21 H 6.888 0.030 2 846 79 79 GLN HE22 H 7.482 0.030 2 847 79 79 GLN HG2 H 2.530 0.030 2 848 79 79 GLN HG3 H 2.451 0.030 2 849 79 79 GLN C C 178.795 0.300 1 850 79 79 GLN CA C 59.023 0.300 1 851 79 79 GLN CB C 28.037 0.300 1 852 79 79 GLN CG C 33.859 0.300 1 853 79 79 GLN N N 116.695 0.300 1 854 79 79 GLN NE2 N 111.826 0.300 1 855 80 80 ARG H H 7.350 0.030 1 856 80 80 ARG HA H 4.118 0.030 1 857 80 80 ARG HB2 H 1.957 0.030 2 858 80 80 ARG HB3 H 2.018 0.030 2 859 80 80 ARG HD2 H 3.105 0.030 2 860 80 80 ARG HD3 H 3.259 0.030 2 861 80 80 ARG HG2 H 1.544 0.030 2 862 80 80 ARG HG3 H 1.857 0.030 2 863 80 80 ARG C C 177.753 0.300 1 864 80 80 ARG CA C 59.237 0.300 1 865 80 80 ARG CB C 29.395 0.300 1 866 80 80 ARG CD C 43.647 0.300 1 867 80 80 ARG CG C 27.758 0.300 1 868 80 80 ARG N N 120.148 0.300 1 869 81 81 TYR H H 8.256 0.030 1 870 81 81 TYR HA H 4.159 0.030 1 871 81 81 TYR HB2 H 3.503 0.030 2 872 81 81 TYR HB3 H 3.095 0.030 2 873 81 81 TYR HD1 H 7.015 0.030 1 874 81 81 TYR HD2 H 7.015 0.030 1 875 81 81 TYR HE1 H 6.723 0.030 1 876 81 81 TYR HE2 H 6.723 0.030 1 877 81 81 TYR C C 177.304 0.300 1 878 81 81 TYR CA C 61.390 0.300 1 879 81 81 TYR CB C 38.237 0.300 1 880 81 81 TYR CD1 C 132.790 0.300 1 881 81 81 TYR CD2 C 132.790 0.300 1 882 81 81 TYR CE1 C 117.925 0.300 1 883 81 81 TYR CE2 C 117.925 0.300 1 884 81 81 TYR N N 120.945 0.300 1 885 82 82 LYS H H 8.501 0.030 1 886 82 82 LYS HA H 3.894 0.030 1 887 82 82 LYS HB2 H 1.925 0.030 2 888 82 82 LYS HB3 H 1.847 0.030 2 889 82 82 LYS HD2 H 1.710 0.030 1 890 82 82 LYS HD3 H 1.710 0.030 1 891 82 82 LYS HE2 H 2.929 0.030 2 892 82 82 LYS HE3 H 3.000 0.030 2 893 82 82 LYS HG2 H 1.639 0.030 2 894 82 82 LYS HG3 H 1.767 0.030 2 895 82 82 LYS C C 179.146 0.300 1 896 82 82 LYS CA C 58.743 0.300 1 897 82 82 LYS CB C 31.492 0.300 1 898 82 82 LYS CD C 28.431 0.300 1 899 82 82 LYS CE C 41.760 0.300 1 900 82 82 LYS CG C 25.387 0.300 1 901 82 82 LYS N N 117.491 0.300 1 902 83 83 LYS H H 7.849 0.030 1 903 83 83 LYS HA H 4.139 0.030 1 904 83 83 LYS HB2 H 1.946 0.030 2 905 83 83 LYS HB3 H 2.005 0.030 2 906 83 83 LYS HD2 H 1.703 0.030 1 907 83 83 LYS HD3 H 1.703 0.030 1 908 83 83 LYS HE2 H 3.004 0.030 1 909 83 83 LYS HE3 H 3.004 0.030 1 910 83 83 LYS HG2 H 1.447 0.030 2 911 83 83 LYS HG3 H 1.572 0.030 2 912 83 83 LYS C C 178.540 0.300 1 913 83 83 LYS CA C 59.191 0.300 1 914 83 83 LYS CB C 32.438 0.300 1 915 83 83 LYS CD C 29.418 0.300 1 916 83 83 LYS CE C 42.249 0.300 1 917 83 83 LYS CG C 25.116 0.300 1 918 83 83 LYS N N 120.812 0.300 1 919 84 84 LEU H H 8.041 0.030 1 920 84 84 LEU HA H 4.093 0.030 1 921 84 84 LEU HB2 H 1.413 0.030 2 922 84 84 LEU HB3 H 1.806 0.030 2 923 84 84 LEU HD1 H 0.908 0.030 1 924 84 84 LEU HD2 H 0.846 0.030 1 925 84 84 LEU HG H 1.758 0.030 1 926 84 84 LEU C C 179.146 0.300 1 927 84 84 LEU CA C 57.361 0.300 1 928 84 84 LEU CB C 41.815 0.300 1 929 84 84 LEU CD1 C 25.644 0.300 2 930 84 84 LEU CD2 C 23.269 0.300 2 931 84 84 LEU CG C 26.737 0.300 1 932 84 84 LEU N N 120.015 0.300 1 933 85 85 GLN H H 7.850 0.030 1 934 85 85 GLN HA H 3.894 0.030 1 935 85 85 GLN HB2 H 1.866 0.030 2 936 85 85 GLN HB3 H 1.925 0.030 2 937 85 85 GLN HE21 H 6.847 0.030 2 938 85 85 GLN HE22 H 6.706 0.030 2 939 85 85 GLN HG2 H 1.952 0.030 2 940 85 85 GLN HG3 H 2.055 0.030 2 941 85 85 GLN C C 178.140 0.300 1 942 85 85 GLN CA C 57.970 0.300 1 943 85 85 GLN CB C 29.079 0.300 1 944 85 85 GLN CG C 33.695 0.300 1 945 85 85 GLN N N 116.562 0.300 1 946 85 85 GLN NE2 N 111.981 0.300 1 947 86 86 PHE H H 7.969 0.030 1 948 86 86 PHE HA H 4.412 0.030 1 949 86 86 PHE HB2 H 3.242 0.030 1 950 86 86 PHE HB3 H 3.242 0.030 1 951 86 86 PHE HD1 H 7.271 0.030 1 952 86 86 PHE HD2 H 7.271 0.030 1 953 86 86 PHE HE1 H 7.343 0.030 1 954 86 86 PHE HE2 H 7.343 0.030 1 955 86 86 PHE HZ H 7.301 0.030 1 956 86 86 PHE C C 177.753 0.300 1 957 86 86 PHE CA C 59.785 0.300 1 958 86 86 PHE CB C 39.264 0.300 1 959 86 86 PHE CD1 C 131.806 0.300 1 960 86 86 PHE CD2 C 131.806 0.300 1 961 86 86 PHE CE1 C 131.626 0.300 1 962 86 86 PHE CE2 C 131.626 0.300 1 963 86 86 PHE CZ C 129.890 0.300 1 964 86 86 PHE N N 119.617 0.300 1 965 87 87 GLU H H 8.288 0.030 1 966 87 87 GLU HA H 4.072 0.030 1 967 87 87 GLU HB2 H 2.094 0.030 1 968 87 87 GLU HB3 H 2.094 0.030 1 969 87 87 GLU HG2 H 2.309 0.030 2 970 87 87 GLU HG3 H 2.501 0.030 2 971 87 87 GLU C C 177.510 0.300 1 972 87 87 GLU CA C 57.933 0.300 1 973 87 87 GLU CB C 29.871 0.300 1 974 87 87 GLU CG C 36.656 0.300 1 975 87 87 GLU N N 119.882 0.300 1 976 88 88 ARG H H 7.869 0.030 1 977 88 88 ARG HA H 4.350 0.030 1 978 88 88 ARG HB2 H 1.815 0.030 2 979 88 88 ARG HB3 H 1.947 0.030 2 980 88 88 ARG HD2 H 3.178 0.030 1 981 88 88 ARG HD3 H 3.178 0.030 1 982 88 88 ARG HG2 H 1.695 0.030 1 983 88 88 ARG HG3 H 1.695 0.030 1 984 88 88 ARG C C 176.735 0.300 1 985 88 88 ARG CA C 56.557 0.300 1 986 88 88 ARG CB C 30.423 0.300 1 987 88 88 ARG CD C 43.400 0.300 1 988 88 88 ARG CG C 27.197 0.300 1 989 88 88 ARG N N 118.820 0.300 1 990 89 89 SER H H 8.001 0.030 1 991 89 89 SER HA H 4.481 0.030 1 992 89 89 SER HB2 H 3.907 0.030 1 993 89 89 SER HB3 H 3.907 0.030 1 994 89 89 SER C C 174.626 0.300 1 995 89 89 SER CA C 58.790 0.300 1 996 89 89 SER CB C 64.217 0.300 1 997 89 89 SER N N 115.499 0.300 1 998 90 90 GLY H H 8.085 0.030 1 999 90 90 GLY HA2 H 4.079 0.030 2 1000 90 90 GLY HA3 H 4.040 0.030 2 1001 90 90 GLY C C 171.766 0.300 1 1002 90 90 GLY CA C 44.732 0.300 1 1003 90 90 GLY N N 110.585 0.300 1 1004 91 91 PRO HA H 4.484 0.030 1 1005 91 91 PRO HB2 H 1.990 0.030 2 1006 91 91 PRO HB3 H 2.300 0.030 2 1007 91 91 PRO HD2 H 3.619 0.030 1 1008 91 91 PRO HD3 H 3.619 0.030 1 1009 91 91 PRO HG2 H 2.025 0.030 1 1010 91 91 PRO HG3 H 2.025 0.030 1 1011 91 91 PRO CA C 63.269 0.300 1 1012 91 91 PRO CB C 32.228 0.300 1 1013 91 91 PRO CD C 49.831 0.300 1 1014 91 91 PRO CG C 27.229 0.300 1 stop_ save_