data_11325 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the RING domain of the human cellular modulator of immune recognition protein ; _BMRB_accession_number 11325 _BMRB_flat_file_name bmr11325.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 Kigawa T. . . 3 Tomizawa T. . . 4 Koshiba S. . . 5 Inoue M. . . 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" 392 "13C chemical shifts" 299 "15N chemical shifts" 68 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 domain of the human cellular modulator of immune recognition 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 Kigawa T. . . 3 Tomizawa T. . . 4 Koshiba S. . . 5 Inoue M. . . 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 'cellular modulator of immune recognition' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'RING 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 domain' _Molecular_mass . _Mol_thiol_state 'free and other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 80 _Mol_residue_sequence ; GSSGSSGTSITPSSQDICRI CHCEGDDESPLITPCHCTGS LHFVHQACLQQWIKSSDTRC CELCKYEFIMETKLSGPSSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 THR 9 SER 10 ILE 11 THR 12 PRO 13 SER 14 SER 15 GLN 16 ASP 17 ILE 18 CYS 19 ARG 20 ILE 21 CYS 22 HIS 23 CYS 24 GLU 25 GLY 26 ASP 27 ASP 28 GLU 29 SER 30 PRO 31 LEU 32 ILE 33 THR 34 PRO 35 CYS 36 HIS 37 CYS 38 THR 39 GLY 40 SER 41 LEU 42 HIS 43 PHE 44 VAL 45 HIS 46 GLN 47 ALA 48 CYS 49 LEU 50 GLN 51 GLN 52 TRP 53 ILE 54 LYS 55 SER 56 SER 57 ASP 58 THR 59 ARG 60 CYS 61 CYS 62 GLU 63 LEU 64 CYS 65 LYS 66 TYR 67 GLU 68 PHE 69 ILE 70 MET 71 GLU 72 THR 73 LYS 74 LEU 75 SER 76 GLY 77 PRO 78 SER 79 SER 80 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 2D8S "Solution Structure Of The Ring Domain Of The Human Cellular Modulator Of Immune Recognition Protein" 100.00 80 100.00 100.00 3.81e-49 DBJ BAG36144 "unnamed protein product [Homo sapiens]" 86.25 291 98.55 98.55 2.10e-40 DBJ BAI47281 "membrane-associated ring finger (C3HC4) 8 [synthetic construct]" 86.25 291 98.55 98.55 2.10e-40 EMBL CAJ82358 "membrane-associated ring finger (C3HC4) 8 [Xenopus (Silurana) tropicalis]" 83.75 264 97.01 100.00 1.19e-39 GB AAH25394 "Membrane-associated ring finger (C3HC4) 8 [Homo sapiens]" 87.50 291 97.14 97.14 2.24e-40 GB AAH66988 "Membrane-associated ring finger (C3HC4) 8 [Homo sapiens]" 87.50 291 97.14 97.14 2.24e-40 GB AAH74623 "MGC69265 protein [Xenopus (Silurana) tropicalis]" 83.75 258 97.01 100.00 8.14e-40 GB AAH84236 "March8 protein [Xenopus laevis]" 83.75 258 97.01 100.00 8.23e-40 GB AIC58002 "MARCH8, partial [synthetic construct]" 87.50 291 97.14 97.14 2.24e-40 REF NP_001002266 "E3 ubiquitin-protein ligase MARCH8 isoform a [Homo sapiens]" 86.25 291 98.55 98.55 2.10e-40 REF NP_001004831 "E3 ubiquitin-protein ligase MARCH8 [Xenopus (Silurana) tropicalis]" 83.75 258 97.01 100.00 8.14e-40 REF NP_001088241 "E3 ubiquitin-protein ligase MARCH8 [Xenopus laevis]" 83.75 258 97.01 100.00 8.23e-40 REF NP_659458 "E3 ubiquitin-protein ligase MARCH8 isoform a [Homo sapiens]" 86.25 291 98.55 98.55 2.10e-40 REF XP_001500065 "PREDICTED: E3 ubiquitin-protein ligase MARCH8 isoform X1 [Equus caballus]" 83.75 288 97.01 100.00 2.07e-39 SP Q28IK8 "RecName: Full=E3 ubiquitin-protein ligase MARCH8; AltName: Full=Membrane-associated RING finger protein 8; AltName: Full=Membra" 83.75 264 97.01 100.00 1.19e-39 SP Q5T0T0 "RecName: Full=E3 ubiquitin-protein ligase MARCH8; AltName: Full=Cellular modulator of immune recognition; Short=c-MIR; AltName:" 86.25 291 98.55 98.55 2.10e-40 SP Q5XH39 "RecName: Full=E3 ubiquitin-protein ligase MARCH8; AltName: Full=Membrane-associated RING finger protein 8; AltName: Full=Membra" 83.75 264 97.01 100.00 1.32e-39 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 P041123-09 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.22mM RING domain {U-13C,15N;} 20mM {d-Tris-HCl(pH7.0);} 100mM {NaCl;} 1mM {d-DTT;} 0.02% {NaN3;} 0.05mM {ZNCl2;} 1.0mM {IDA;} 90% H2O, 10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.22 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 0.05 mM 'natural abundance' IDA 1.0 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 0.9321 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' 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 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 'RING 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 7 7 GLY H H 8.428 0.030 1 2 7 7 GLY HA2 H 4.003 0.030 1 3 7 7 GLY HA3 H 4.003 0.030 1 4 7 7 GLY C C 174.300 0.300 1 5 7 7 GLY CA C 45.391 0.300 1 6 7 7 GLY N N 110.806 0.300 1 7 8 8 THR H H 8.062 0.030 1 8 8 8 THR HA H 4.380 0.030 1 9 8 8 THR HB H 4.211 0.030 1 10 8 8 THR HG2 H 1.162 0.030 1 11 8 8 THR C C 174.543 0.300 1 12 8 8 THR CA C 61.679 0.300 1 13 8 8 THR CB C 69.877 0.300 1 14 8 8 THR CG2 C 21.623 0.300 1 15 8 8 THR N N 113.449 0.300 1 16 9 9 SER H H 8.349 0.030 1 17 9 9 SER HA H 4.480 0.030 1 18 9 9 SER HB2 H 3.804 0.030 1 19 9 9 SER HB3 H 3.804 0.030 1 20 9 9 SER C C 174.190 0.300 1 21 9 9 SER CA C 58.207 0.300 1 22 9 9 SER CB C 63.711 0.300 1 23 9 9 SER N N 118.574 0.300 1 24 10 10 ILE H H 8.172 0.030 1 25 10 10 ILE HA H 4.228 0.030 1 26 10 10 ILE HB H 1.821 0.030 1 27 10 10 ILE HD1 H 0.813 0.030 1 28 10 10 ILE HG12 H 1.139 0.030 2 29 10 10 ILE HG13 H 1.412 0.030 2 30 10 10 ILE HG2 H 0.848 0.030 1 31 10 10 ILE C C 175.267 0.300 1 32 10 10 ILE CA C 60.988 0.300 1 33 10 10 ILE CB C 38.776 0.300 1 34 10 10 ILE CD1 C 12.920 0.300 1 35 10 10 ILE CG1 C 27.173 0.300 1 36 10 10 ILE CG2 C 17.500 0.300 1 37 10 10 ILE N N 123.061 0.300 1 38 11 11 THR H H 7.995 0.030 1 39 11 11 THR HA H 4.099 0.030 1 40 11 11 THR HB H 4.022 0.030 1 41 11 11 THR HG2 H 1.135 0.030 1 42 11 11 THR C C 172.559 0.300 1 43 11 11 THR CA C 61.144 0.300 1 44 11 11 THR CB C 70.664 0.300 1 45 11 11 THR CG2 C 20.760 0.300 1 46 11 11 THR N N 118.680 0.300 1 47 12 12 PRO HA H 4.277 0.030 1 48 12 12 PRO HB2 H 1.780 0.030 1 49 12 12 PRO HB3 H 1.780 0.030 1 50 12 12 PRO HD2 H 3.733 0.030 2 51 12 12 PRO HD3 H 3.675 0.030 2 52 12 12 PRO HG2 H 1.903 0.030 2 53 12 12 PRO HG3 H 1.708 0.030 2 54 12 12 PRO C C 176.807 0.300 1 55 12 12 PRO CA C 63.009 0.300 1 56 12 12 PRO CB C 31.941 0.300 1 57 12 12 PRO CD C 50.997 0.300 1 58 12 12 PRO CG C 27.125 0.300 1 59 13 13 SER H H 8.936 0.030 1 60 13 13 SER HA H 4.482 0.030 1 61 13 13 SER HB2 H 3.894 0.030 2 62 13 13 SER HB3 H 3.844 0.030 2 63 13 13 SER C C 175.138 0.300 1 64 13 13 SER CA C 58.511 0.300 1 65 13 13 SER CB C 63.994 0.300 1 66 13 13 SER N N 118.095 0.300 1 67 14 14 SER H H 8.468 0.030 1 68 14 14 SER HA H 4.326 0.030 1 69 14 14 SER HB2 H 3.840 0.030 1 70 14 14 SER HB3 H 3.840 0.030 1 71 14 14 SER C C 174.522 0.300 1 72 14 14 SER CA C 59.276 0.300 1 73 14 14 SER CB C 63.506 0.300 1 74 14 14 SER N N 117.339 0.300 1 75 15 15 GLN H H 8.169 0.030 1 76 15 15 GLN HA H 4.338 0.030 1 77 15 15 GLN HB2 H 2.077 0.030 2 78 15 15 GLN HB3 H 1.828 0.030 2 79 15 15 GLN HE21 H 7.534 0.030 2 80 15 15 GLN HE22 H 6.792 0.030 2 81 15 15 GLN HG2 H 2.282 0.030 1 82 15 15 GLN HG3 H 2.282 0.030 1 83 15 15 GLN C C 175.661 0.300 1 84 15 15 GLN CA C 55.273 0.300 1 85 15 15 GLN CB C 29.666 0.300 1 86 15 15 GLN CG C 34.054 0.300 1 87 15 15 GLN N N 120.000 0.300 1 88 15 15 GLN NE2 N 112.630 0.300 1 89 16 16 ASP H H 7.898 0.030 1 90 16 16 ASP HA H 4.525 0.030 1 91 16 16 ASP HB2 H 2.034 0.030 2 92 16 16 ASP HB3 H 2.160 0.030 2 93 16 16 ASP C C 174.796 0.300 1 94 16 16 ASP CA C 55.128 0.300 1 95 16 16 ASP CB C 41.710 0.300 1 96 16 16 ASP N N 122.219 0.300 1 97 17 17 ILE H H 8.207 0.030 1 98 17 17 ILE HA H 4.400 0.030 1 99 17 17 ILE HB H 1.242 0.030 1 100 17 17 ILE HD1 H 0.664 0.030 1 101 17 17 ILE HG12 H 0.961 0.030 2 102 17 17 ILE HG13 H 1.088 0.030 2 103 17 17 ILE HG2 H 0.612 0.030 1 104 17 17 ILE C C 173.838 0.300 1 105 17 17 ILE CA C 58.777 0.300 1 106 17 17 ILE CB C 43.250 0.300 1 107 17 17 ILE CD1 C 13.451 0.300 1 108 17 17 ILE CG1 C 24.744 0.300 1 109 17 17 ILE CG2 C 18.382 0.300 1 110 17 17 ILE N N 112.783 0.300 1 111 18 18 CYS H H 7.976 0.030 1 112 18 18 CYS HA H 3.937 0.030 1 113 18 18 CYS HB2 H 3.253 0.030 2 114 18 18 CYS HB3 H 1.902 0.030 2 115 18 18 CYS C C 177.615 0.300 1 116 18 18 CYS CA C 57.763 0.300 1 117 18 18 CYS CB C 31.842 0.300 1 118 18 18 CYS N N 122.572 0.300 1 119 19 19 ARG H H 9.195 0.030 1 120 19 19 ARG HA H 4.220 0.030 1 121 19 19 ARG HB2 H 1.855 0.030 2 122 19 19 ARG HB3 H 2.008 0.030 2 123 19 19 ARG HD2 H 2.919 0.030 2 124 19 19 ARG HD3 H 3.028 0.030 2 125 19 19 ARG HG2 H 1.324 0.030 2 126 19 19 ARG HG3 H 1.617 0.030 2 127 19 19 ARG C C 175.187 0.300 1 128 19 19 ARG CA C 57.912 0.300 1 129 19 19 ARG CB C 29.262 0.300 1 130 19 19 ARG CD C 43.770 0.300 1 131 19 19 ARG CG C 26.110 0.300 1 132 19 19 ARG N N 128.057 0.300 1 133 20 20 ILE H H 8.746 0.030 1 134 20 20 ILE HA H 3.875 0.030 1 135 20 20 ILE HB H 1.601 0.030 1 136 20 20 ILE HD1 H 0.441 0.030 1 137 20 20 ILE HG12 H 0.630 0.030 2 138 20 20 ILE HG13 H 1.290 0.030 2 139 20 20 ILE HG2 H 0.883 0.030 1 140 20 20 ILE C C 175.971 0.300 1 141 20 20 ILE CA C 63.887 0.300 1 142 20 20 ILE CB C 39.135 0.300 1 143 20 20 ILE CD1 C 12.968 0.300 1 144 20 20 ILE CG1 C 28.739 0.300 1 145 20 20 ILE CG2 C 16.383 0.300 1 146 20 20 ILE N N 122.133 0.300 1 147 21 21 CYS H H 8.241 0.030 1 148 21 21 CYS HA H 4.755 0.030 1 149 21 21 CYS HB2 H 3.355 0.030 2 150 21 21 CYS HB3 H 2.991 0.030 2 151 21 21 CYS C C 175.971 0.300 1 152 21 21 CYS CA C 58.689 0.300 1 153 21 21 CYS CB C 31.764 0.300 1 154 21 21 CYS N N 117.901 0.300 1 155 22 22 HIS H H 8.025 0.030 1 156 22 22 HIS HA H 4.467 0.030 1 157 22 22 HIS HB2 H 3.423 0.030 2 158 22 22 HIS HB3 H 3.576 0.030 2 159 22 22 HIS HD2 H 7.068 0.030 1 160 22 22 HIS C C 173.614 0.300 1 161 22 22 HIS CA C 56.940 0.300 1 162 22 22 HIS CB C 26.213 0.300 1 163 22 22 HIS CD2 C 118.921 0.300 1 164 22 22 HIS N N 116.291 0.300 1 165 23 23 CYS H H 8.343 0.030 1 166 23 23 CYS HA H 4.973 0.030 1 167 23 23 CYS HB2 H 3.142 0.030 2 168 23 23 CYS HB3 H 3.282 0.030 2 169 23 23 CYS C C 174.615 0.300 1 170 23 23 CYS CA C 58.584 0.300 1 171 23 23 CYS CB C 30.642 0.300 1 172 23 23 CYS N N 116.427 0.300 1 173 24 24 GLU H H 9.032 0.030 1 174 24 24 GLU HA H 4.505 0.030 1 175 24 24 GLU HB2 H 2.330 0.030 2 176 24 24 GLU HB3 H 2.041 0.030 2 177 24 24 GLU HG2 H 2.323 0.030 2 178 24 24 GLU HG3 H 2.364 0.030 2 179 24 24 GLU C C 178.365 0.300 1 180 24 24 GLU CA C 56.688 0.300 1 181 24 24 GLU CB C 31.346 0.300 1 182 24 24 GLU CG C 36.735 0.300 1 183 24 24 GLU N N 120.644 0.300 1 184 25 25 GLY H H 8.997 0.030 1 185 25 25 GLY HA2 H 4.567 0.030 2 186 25 25 GLY HA3 H 3.691 0.030 2 187 25 25 GLY C C 172.050 0.300 1 188 25 25 GLY CA C 44.622 0.300 1 189 25 25 GLY N N 108.482 0.300 1 190 26 26 ASP H H 7.853 0.030 1 191 26 26 ASP HA H 4.636 0.030 1 192 26 26 ASP HB2 H 3.012 0.030 2 193 26 26 ASP HB3 H 2.704 0.030 2 194 26 26 ASP C C 176.133 0.300 1 195 26 26 ASP CA C 53.329 0.300 1 196 26 26 ASP CB C 42.115 0.300 1 197 26 26 ASP N N 119.779 0.300 1 198 27 27 ASP H H 8.223 0.030 1 199 27 27 ASP HA H 4.257 0.030 1 200 27 27 ASP HB2 H 2.567 0.030 2 201 27 27 ASP HB3 H 2.623 0.030 2 202 27 27 ASP C C 177.760 0.300 1 203 27 27 ASP CA C 57.232 0.300 1 204 27 27 ASP CB C 40.570 0.300 1 205 27 27 ASP N N 116.042 0.300 1 206 28 28 GLU H H 8.035 0.030 1 207 28 28 GLU HA H 4.227 0.030 1 208 28 28 GLU HB2 H 2.065 0.030 2 209 28 28 GLU HB3 H 1.969 0.030 2 210 28 28 GLU HG2 H 2.245 0.030 2 211 28 28 GLU HG3 H 2.200 0.030 2 212 28 28 GLU C C 176.900 0.300 1 213 28 28 GLU CA C 57.763 0.300 1 214 28 28 GLU CB C 30.265 0.300 1 215 28 28 GLU CG C 36.827 0.300 1 216 28 28 GLU N N 117.828 0.300 1 217 29 29 SER H H 8.113 0.030 1 218 29 29 SER HA H 4.822 0.030 1 219 29 29 SER HB2 H 3.743 0.030 1 220 29 29 SER HB3 H 3.743 0.030 1 221 29 29 SER C C 171.223 0.300 1 222 29 29 SER CA C 54.452 0.300 1 223 29 29 SER CB C 63.247 0.300 1 224 29 29 SER N N 115.458 0.300 1 225 30 30 PRO HA H 4.674 0.030 1 226 30 30 PRO HB2 H 2.287 0.030 2 227 30 30 PRO HB3 H 1.839 0.030 2 228 30 30 PRO HD2 H 3.406 0.030 2 229 30 30 PRO HD3 H 3.689 0.030 2 230 30 30 PRO HG2 H 2.008 0.030 2 231 30 30 PRO HG3 H 1.859 0.030 2 232 30 30 PRO C C 177.392 0.300 1 233 30 30 PRO CA C 62.389 0.300 1 234 30 30 PRO CB C 32.755 0.300 1 235 30 30 PRO CD C 50.312 0.300 1 236 30 30 PRO CG C 27.107 0.300 1 237 31 31 LEU H H 8.511 0.030 1 238 31 31 LEU HA H 4.400 0.030 1 239 31 31 LEU HB2 H 1.358 0.030 2 240 31 31 LEU HB3 H 0.855 0.030 2 241 31 31 LEU HD1 H 0.231 0.030 1 242 31 31 LEU HD2 H -0.101 0.030 1 243 31 31 LEU HG H 1.184 0.030 1 244 31 31 LEU C C 176.934 0.300 1 245 31 31 LEU CA C 54.025 0.300 1 246 31 31 LEU CB C 41.609 0.300 1 247 31 31 LEU CD1 C 25.428 0.300 2 248 31 31 LEU CD2 C 21.205 0.300 2 249 31 31 LEU CG C 26.339 0.300 1 250 31 31 LEU N N 118.039 0.300 1 251 32 32 ILE H H 9.107 0.030 1 252 32 32 ILE HA H 4.787 0.030 1 253 32 32 ILE HB H 1.991 0.030 1 254 32 32 ILE HD1 H 0.787 0.030 1 255 32 32 ILE HG12 H 1.189 0.030 1 256 32 32 ILE HG13 H 1.189 0.030 1 257 32 32 ILE HG2 H 0.906 0.030 1 258 32 32 ILE C C 175.319 0.300 1 259 32 32 ILE CA C 59.044 0.300 1 260 32 32 ILE CB C 42.003 0.300 1 261 32 32 ILE CD1 C 14.494 0.300 1 262 32 32 ILE CG1 C 26.359 0.300 1 263 32 32 ILE CG2 C 18.278 0.300 1 264 32 32 ILE N N 116.736 0.300 1 265 33 33 THR H H 8.444 0.030 1 266 33 33 THR HA H 4.992 0.030 1 267 33 33 THR HB H 4.017 0.030 1 268 33 33 THR HG2 H 0.988 0.030 1 269 33 33 THR C C 175.795 0.300 1 270 33 33 THR CA C 57.611 0.300 1 271 33 33 THR CB C 69.727 0.300 1 272 33 33 THR CG2 C 21.872 0.300 1 273 33 33 THR N N 114.986 0.300 1 274 34 34 PRO HA H 4.662 0.030 1 275 34 34 PRO HB2 H 2.195 0.030 2 276 34 34 PRO HB3 H 1.832 0.030 2 277 34 34 PRO HD2 H 4.190 0.030 2 278 34 34 PRO HD3 H 3.855 0.030 2 279 34 34 PRO HG2 H 1.921 0.030 2 280 34 34 PRO HG3 H 2.265 0.030 2 281 34 34 PRO C C 174.566 0.300 1 282 34 34 PRO CA C 63.695 0.300 1 283 34 34 PRO CB C 33.606 0.300 1 284 34 34 PRO CD C 50.833 0.300 1 285 34 34 PRO CG C 26.499 0.300 1 286 35 35 CYS H H 7.718 0.030 1 287 35 35 CYS HA H 4.525 0.030 1 288 35 35 CYS HB2 H 3.038 0.030 2 289 35 35 CYS HB3 H 2.784 0.030 2 290 35 35 CYS C C 173.985 0.300 1 291 35 35 CYS CA C 57.961 0.300 1 292 35 35 CYS CB C 30.756 0.300 1 293 35 35 CYS N N 119.015 0.300 1 294 36 36 HIS H H 8.437 0.030 1 295 36 36 HIS HA H 4.612 0.030 1 296 36 36 HIS HB2 H 3.244 0.030 2 297 36 36 HIS HB3 H 2.827 0.030 2 298 36 36 HIS HD2 H 6.713 0.030 1 299 36 36 HIS C C 175.724 0.300 1 300 36 36 HIS CA C 55.415 0.300 1 301 36 36 HIS CB C 29.599 0.300 1 302 36 36 HIS CD2 C 118.230 0.300 1 303 36 36 HIS N N 119.058 0.300 1 304 37 37 CYS H H 8.672 0.030 1 305 37 37 CYS HA H 3.969 0.030 1 306 37 37 CYS HB2 H 2.175 0.030 2 307 37 37 CYS HB3 H 2.264 0.030 2 308 37 37 CYS C C 175.292 0.300 1 309 37 37 CYS CA C 63.129 0.300 1 310 37 37 CYS CB C 29.425 0.300 1 311 37 37 CYS N N 125.681 0.300 1 312 38 38 THR H H 8.193 0.030 1 313 38 38 THR HA H 4.289 0.030 1 314 38 38 THR HB H 4.099 0.030 1 315 38 38 THR HG2 H 1.044 0.030 1 316 38 38 THR C C 174.786 0.300 1 317 38 38 THR CA C 60.324 0.300 1 318 38 38 THR CB C 71.037 0.300 1 319 38 38 THR CG2 C 21.204 0.300 1 320 38 38 THR N N 112.303 0.300 1 321 39 39 GLY H H 8.361 0.030 1 322 39 39 GLY HA2 H 3.777 0.030 2 323 39 39 GLY HA3 H 4.268 0.030 2 324 39 39 GLY C C 175.581 0.300 1 325 39 39 GLY CA C 45.146 0.300 1 326 39 39 GLY N N 110.024 0.300 1 327 40 40 SER HA H 3.886 0.030 1 328 40 40 SER HB2 H 3.851 0.030 1 329 40 40 SER HB3 H 3.851 0.030 1 330 40 40 SER C C 175.716 0.300 1 331 40 40 SER CA C 60.413 0.300 1 332 40 40 SER CB C 63.078 0.300 1 333 41 41 LEU H H 7.945 0.030 1 334 41 41 LEU HA H 4.282 0.030 1 335 41 41 LEU HB2 H 1.405 0.030 2 336 41 41 LEU HB3 H 1.466 0.030 2 337 41 41 LEU HD1 H 0.845 0.030 1 338 41 41 LEU HD2 H 0.764 0.030 1 339 41 41 LEU HG H 1.496 0.030 1 340 41 41 LEU C C 176.307 0.300 1 341 41 41 LEU CA C 55.036 0.300 1 342 41 41 LEU CB C 41.333 0.300 1 343 41 41 LEU CD1 C 25.266 0.300 2 344 41 41 LEU CD2 C 22.914 0.300 2 345 41 41 LEU CG C 26.828 0.300 1 346 41 41 LEU N N 121.074 0.300 1 347 42 42 HIS H H 7.402 0.030 1 348 42 42 HIS HA H 4.279 0.030 1 349 42 42 HIS HB2 H 2.735 0.030 2 350 42 42 HIS HB3 H 2.868 0.030 2 351 42 42 HIS HD2 H 6.535 0.030 1 352 42 42 HIS C C 175.009 0.300 1 353 42 42 HIS CA C 56.368 0.300 1 354 42 42 HIS CB C 31.167 0.300 1 355 42 42 HIS CD2 C 120.411 0.300 1 356 42 42 HIS N N 116.014 0.300 1 357 43 43 PHE H H 7.670 0.030 1 358 43 43 PHE HA H 5.092 0.030 1 359 43 43 PHE HB2 H 2.798 0.030 2 360 43 43 PHE HB3 H 2.898 0.030 2 361 43 43 PHE HD1 H 6.978 0.030 1 362 43 43 PHE HD2 H 6.978 0.030 1 363 43 43 PHE HE1 H 7.182 0.030 1 364 43 43 PHE HE2 H 7.182 0.030 1 365 43 43 PHE HZ H 7.039 0.030 1 366 43 43 PHE C C 175.743 0.300 1 367 43 43 PHE CA C 56.616 0.300 1 368 43 43 PHE CB C 41.812 0.300 1 369 43 43 PHE CD1 C 131.449 0.300 1 370 43 43 PHE CD2 C 131.449 0.300 1 371 43 43 PHE CE1 C 131.540 0.300 1 372 43 43 PHE CE2 C 131.540 0.300 1 373 43 43 PHE CZ C 129.537 0.300 1 374 44 44 VAL H H 8.822 0.030 1 375 44 44 VAL HA H 5.435 0.030 1 376 44 44 VAL HB H 2.115 0.030 1 377 44 44 VAL HG1 H 0.812 0.030 1 378 44 44 VAL HG2 H 0.885 0.030 1 379 44 44 VAL C C 175.300 0.300 1 380 44 44 VAL CA C 58.621 0.300 1 381 44 44 VAL CB C 36.593 0.300 1 382 44 44 VAL CG1 C 22.371 0.300 2 383 44 44 VAL CG2 C 20.792 0.300 2 384 44 44 VAL N N 112.246 0.300 1 385 45 45 HIS H H 8.726 0.030 1 386 45 45 HIS HA H 4.986 0.030 1 387 45 45 HIS HB2 H 3.527 0.030 2 388 45 45 HIS HB3 H 3.663 0.030 2 389 45 45 HIS HD2 H 7.298 0.030 1 390 45 45 HIS HE1 H 7.164 0.030 1 391 45 45 HIS C C 177.317 0.300 1 392 45 45 HIS CA C 57.511 0.300 1 393 45 45 HIS CB C 31.424 0.300 1 394 45 45 HIS CD2 C 119.625 0.300 1 395 45 45 HIS CE1 C 138.864 0.300 1 396 45 45 HIS N N 121.392 0.300 1 397 46 46 GLN H H 9.869 0.030 1 398 46 46 GLN HA H 3.888 0.030 1 399 46 46 GLN HB2 H 2.137 0.030 2 400 46 46 GLN HB3 H 2.182 0.030 2 401 46 46 GLN HE21 H 7.473 0.030 2 402 46 46 GLN HE22 H 6.874 0.030 2 403 46 46 GLN HG2 H 2.346 0.030 2 404 46 46 GLN HG3 H 2.428 0.030 2 405 46 46 GLN C C 178.096 0.300 1 406 46 46 GLN CA C 60.378 0.300 1 407 46 46 GLN CB C 28.429 0.300 1 408 46 46 GLN CG C 33.587 0.300 1 409 46 46 GLN N N 127.081 0.300 1 410 46 46 GLN NE2 N 110.806 0.300 1 411 47 47 ALA H H 9.262 0.030 1 412 47 47 ALA HA H 4.186 0.030 1 413 47 47 ALA HB H 1.442 0.030 1 414 47 47 ALA C C 181.020 0.300 1 415 47 47 ALA CA C 55.520 0.300 1 416 47 47 ALA CB C 18.098 0.300 1 417 47 47 ALA N N 119.327 0.300 1 418 48 48 CYS H H 6.607 0.030 1 419 48 48 CYS HA H 4.042 0.030 1 420 48 48 CYS HB2 H 2.934 0.030 2 421 48 48 CYS HB3 H 3.007 0.030 2 422 48 48 CYS C C 177.609 0.300 1 423 48 48 CYS CA C 62.762 0.300 1 424 48 48 CYS CB C 28.985 0.300 1 425 48 48 CYS N N 116.156 0.300 1 426 49 49 LEU H H 8.100 0.030 1 427 49 49 LEU HA H 3.952 0.030 1 428 49 49 LEU HB2 H 1.289 0.030 2 429 49 49 LEU HB3 H 2.046 0.030 2 430 49 49 LEU HD1 H 0.343 0.030 1 431 49 49 LEU HD2 H 0.655 0.030 1 432 49 49 LEU HG H 1.397 0.030 1 433 49 49 LEU C C 177.963 0.300 1 434 49 49 LEU CA C 57.862 0.300 1 435 49 49 LEU CB C 41.563 0.300 1 436 49 49 LEU CD1 C 22.277 0.300 2 437 49 49 LEU CD2 C 26.374 0.300 2 438 49 49 LEU CG C 26.359 0.300 1 439 49 49 LEU N N 121.388 0.300 1 440 50 50 GLN H H 8.515 0.030 1 441 50 50 GLN HA H 3.924 0.030 1 442 50 50 GLN HB2 H 2.144 0.030 2 443 50 50 GLN HB3 H 2.179 0.030 2 444 50 50 GLN HE21 H 6.987 0.030 2 445 50 50 GLN HE22 H 7.448 0.030 2 446 50 50 GLN HG2 H 2.541 0.030 2 447 50 50 GLN HG3 H 2.489 0.030 2 448 50 50 GLN C C 178.655 0.300 1 449 50 50 GLN CA C 59.179 0.300 1 450 50 50 GLN CB C 28.170 0.300 1 451 50 50 GLN CG C 33.984 0.300 1 452 50 50 GLN N N 116.583 0.300 1 453 50 50 GLN NE2 N 111.966 0.300 1 454 51 51 GLN H H 7.635 0.030 1 455 51 51 GLN HA H 4.108 0.030 1 456 51 51 GLN HB2 H 2.233 0.030 1 457 51 51 GLN HB3 H 2.233 0.030 1 458 51 51 GLN HG2 H 2.471 0.030 2 459 51 51 GLN HG3 H 2.517 0.030 2 460 51 51 GLN C C 177.995 0.300 1 461 51 51 GLN CA C 58.461 0.300 1 462 51 51 GLN CB C 28.287 0.300 1 463 51 51 GLN CG C 33.701 0.300 1 464 51 51 GLN N N 117.635 0.300 1 465 52 52 TRP H H 8.242 0.030 1 466 52 52 TRP HA H 4.325 0.030 1 467 52 52 TRP HB2 H 3.497 0.030 2 468 52 52 TRP HB3 H 3.330 0.030 2 469 52 52 TRP HD1 H 7.246 0.030 1 470 52 52 TRP HE1 H 10.326 0.030 1 471 52 52 TRP HE3 H 7.455 0.030 1 472 52 52 TRP HH2 H 7.315 0.030 1 473 52 52 TRP HZ2 H 7.567 0.030 1 474 52 52 TRP HZ3 H 6.844 0.030 1 475 52 52 TRP C C 179.259 0.300 1 476 52 52 TRP CA C 61.056 0.300 1 477 52 52 TRP CB C 28.933 0.300 1 478 52 52 TRP CD1 C 126.985 0.300 1 479 52 52 TRP CE3 C 120.141 0.300 1 480 52 52 TRP CH2 C 124.515 0.300 1 481 52 52 TRP CZ2 C 114.918 0.300 1 482 52 52 TRP CZ3 C 121.680 0.300 1 483 52 52 TRP N N 122.867 0.300 1 484 52 52 TRP NE1 N 130.217 0.300 1 485 53 53 ILE H H 8.957 0.030 1 486 53 53 ILE HA H 3.392 0.030 1 487 53 53 ILE HB H 1.874 0.030 1 488 53 53 ILE HD1 H 0.749 0.030 1 489 53 53 ILE HG12 H 1.782 0.030 2 490 53 53 ILE HG13 H 1.303 0.030 2 491 53 53 ILE HG2 H 0.882 0.030 1 492 53 53 ILE C C 178.291 0.300 1 493 53 53 ILE CA C 65.301 0.300 1 494 53 53 ILE CB C 38.568 0.300 1 495 53 53 ILE CD1 C 14.671 0.300 1 496 53 53 ILE CG1 C 28.602 0.300 1 497 53 53 ILE CG2 C 16.872 0.300 1 498 53 53 ILE N N 122.006 0.300 1 499 54 54 LYS H H 7.427 0.030 1 500 54 54 LYS HA H 4.035 0.030 1 501 54 54 LYS HB2 H 1.892 0.030 1 502 54 54 LYS HB3 H 1.892 0.030 1 503 54 54 LYS HD2 H 1.662 0.030 1 504 54 54 LYS HD3 H 1.662 0.030 1 505 54 54 LYS HE2 H 2.950 0.030 1 506 54 54 LYS HE3 H 2.950 0.030 1 507 54 54 LYS HG2 H 1.533 0.030 2 508 54 54 LYS HG3 H 1.427 0.030 2 509 54 54 LYS C C 178.547 0.300 1 510 54 54 LYS CA C 58.831 0.300 1 511 54 54 LYS CB C 32.402 0.300 1 512 54 54 LYS CD C 29.215 0.300 1 513 54 54 LYS CE C 42.111 0.300 1 514 54 54 LYS CG C 25.048 0.300 1 515 54 54 LYS N N 117.935 0.300 1 516 55 55 SER H H 7.974 0.030 1 517 55 55 SER HA H 4.272 0.030 1 518 55 55 SER HB2 H 3.833 0.030 2 519 55 55 SER HB3 H 3.887 0.030 2 520 55 55 SER C C 175.085 0.300 1 521 55 55 SER CA C 60.256 0.300 1 522 55 55 SER CB C 63.496 0.300 1 523 55 55 SER N N 112.969 0.300 1 524 56 56 SER H H 7.884 0.030 1 525 56 56 SER HA H 4.213 0.030 1 526 56 56 SER HB2 H 3.346 0.030 2 527 56 56 SER HB3 H 3.102 0.030 2 528 56 56 SER C C 174.542 0.300 1 529 56 56 SER CA C 58.487 0.300 1 530 56 56 SER CB C 64.703 0.300 1 531 56 56 SER N N 115.994 0.300 1 532 57 57 ASP H H 8.044 0.030 1 533 57 57 ASP HA H 4.390 0.030 1 534 57 57 ASP HB2 H 2.953 0.030 2 535 57 57 ASP HB3 H 2.454 0.030 2 536 57 57 ASP C C 175.078 0.300 1 537 57 57 ASP CA C 55.154 0.300 1 538 57 57 ASP CB C 40.372 0.300 1 539 57 57 ASP N N 122.160 0.300 1 540 58 58 THR H H 7.484 0.030 1 541 58 58 THR HA H 4.346 0.030 1 542 58 58 THR HB H 3.776 0.030 1 543 58 58 THR HG2 H 1.300 0.030 1 544 58 58 THR C C 173.064 0.300 1 545 58 58 THR CA C 61.871 0.300 1 546 58 58 THR CB C 69.693 0.300 1 547 58 58 THR CG2 C 21.720 0.300 1 548 58 58 THR N N 113.432 0.300 1 549 59 59 ARG H H 8.508 0.030 1 550 59 59 ARG HA H 4.542 0.030 1 551 59 59 ARG HB2 H 2.094 0.030 2 552 59 59 ARG HB3 H 1.755 0.030 2 553 59 59 ARG HD2 H 3.151 0.030 1 554 59 59 ARG HD3 H 3.151 0.030 1 555 59 59 ARG HG2 H 1.600 0.030 1 556 59 59 ARG HG3 H 1.600 0.030 1 557 59 59 ARG C C 175.283 0.300 1 558 59 59 ARG CA C 55.857 0.300 1 559 59 59 ARG CB C 31.156 0.300 1 560 59 59 ARG CD C 43.161 0.300 1 561 59 59 ARG CG C 27.518 0.300 1 562 59 59 ARG N N 120.990 0.300 1 563 60 60 CYS H H 7.692 0.030 1 564 60 60 CYS HA H 4.693 0.030 1 565 60 60 CYS HB2 H 2.338 0.030 2 566 60 60 CYS HB3 H 2.422 0.030 2 567 60 60 CYS C C 172.704 0.300 1 568 60 60 CYS CA C 55.288 0.300 1 569 60 60 CYS CB C 30.627 0.300 1 570 60 60 CYS N N 115.012 0.300 1 571 61 61 CYS H H 7.961 0.030 1 572 61 61 CYS HA H 4.213 0.030 1 573 61 61 CYS HB2 H 3.191 0.030 2 574 61 61 CYS HB3 H 2.572 0.030 2 575 61 61 CYS C C 177.658 0.300 1 576 61 61 CYS CA C 59.274 0.300 1 577 61 61 CYS CB C 31.344 0.300 1 578 61 61 CYS N N 125.731 0.300 1 579 62 62 GLU H H 9.251 0.030 1 580 62 62 GLU HA H 4.108 0.030 1 581 62 62 GLU HB2 H 2.138 0.030 1 582 62 62 GLU HB3 H 2.138 0.030 1 583 62 62 GLU HG2 H 2.380 0.030 1 584 62 62 GLU HG3 H 2.380 0.030 1 585 62 62 GLU C C 176.298 0.300 1 586 62 62 GLU CA C 58.570 0.300 1 587 62 62 GLU CB C 29.750 0.300 1 588 62 62 GLU CG C 36.177 0.300 1 589 62 62 GLU N N 130.324 0.300 1 590 63 63 LEU H H 9.075 0.030 1 591 63 63 LEU HA H 4.421 0.030 1 592 63 63 LEU HB2 H 1.801 0.030 2 593 63 63 LEU HB3 H 1.442 0.030 2 594 63 63 LEU HD1 H 0.979 0.030 1 595 63 63 LEU HD2 H 0.866 0.030 1 596 63 63 LEU HG H 1.634 0.030 1 597 63 63 LEU C C 177.870 0.300 1 598 63 63 LEU CA C 56.789 0.300 1 599 63 63 LEU CB C 42.793 0.300 1 600 63 63 LEU CD1 C 25.362 0.300 2 601 63 63 LEU CD2 C 23.297 0.300 2 602 63 63 LEU CG C 27.568 0.300 1 603 63 63 LEU N N 122.377 0.300 1 604 64 64 CYS H H 8.327 0.030 1 605 64 64 CYS HA H 4.824 0.030 1 606 64 64 CYS HB2 H 2.574 0.030 2 607 64 64 CYS HB3 H 3.199 0.030 2 608 64 64 CYS C C 176.427 0.300 1 609 64 64 CYS CA C 59.085 0.300 1 610 64 64 CYS CB C 31.344 0.300 1 611 64 64 CYS N N 118.672 0.300 1 612 65 65 LYS H H 7.507 0.030 1 613 65 65 LYS HA H 4.050 0.030 1 614 65 65 LYS HB2 H 1.867 0.030 2 615 65 65 LYS HB3 H 2.151 0.030 2 616 65 65 LYS HD2 H 1.479 0.030 2 617 65 65 LYS HD3 H 1.515 0.030 2 618 65 65 LYS HE2 H 2.934 0.030 2 619 65 65 LYS HE3 H 2.877 0.030 2 620 65 65 LYS HG2 H 1.113 0.030 2 621 65 65 LYS HG3 H 1.279 0.030 2 622 65 65 LYS C C 175.187 0.300 1 623 65 65 LYS CA C 57.527 0.300 1 624 65 65 LYS CB C 28.404 0.300 1 625 65 65 LYS CD C 28.281 0.300 1 626 65 65 LYS CE C 42.525 0.300 1 627 65 65 LYS CG C 24.783 0.300 1 628 65 65 LYS N N 115.778 0.300 1 629 66 66 TYR H H 8.217 0.030 1 630 66 66 TYR HA H 4.138 0.030 1 631 66 66 TYR HB2 H 3.078 0.030 2 632 66 66 TYR HB3 H 2.554 0.030 2 633 66 66 TYR HD1 H 6.688 0.030 1 634 66 66 TYR HD2 H 6.688 0.030 1 635 66 66 TYR HE1 H 6.645 0.030 1 636 66 66 TYR HE2 H 6.645 0.030 1 637 66 66 TYR C C 174.706 0.300 1 638 66 66 TYR CA C 59.144 0.300 1 639 66 66 TYR CB C 40.695 0.300 1 640 66 66 TYR CD1 C 132.818 0.300 1 641 66 66 TYR CD2 C 132.818 0.300 1 642 66 66 TYR CE1 C 118.238 0.300 1 643 66 66 TYR CE2 C 118.238 0.300 1 644 66 66 TYR N N 122.299 0.300 1 645 67 67 GLU H H 7.921 0.030 1 646 67 67 GLU HA H 4.188 0.030 1 647 67 67 GLU HB2 H 1.718 0.030 2 648 67 67 GLU HB3 H 1.783 0.030 2 649 67 67 GLU HG2 H 2.089 0.030 2 650 67 67 GLU HG3 H 2.201 0.030 2 651 67 67 GLU C C 175.103 0.300 1 652 67 67 GLU CA C 55.676 0.300 1 653 67 67 GLU CB C 30.098 0.300 1 654 67 67 GLU CG C 36.438 0.300 1 655 67 67 GLU N N 124.860 0.300 1 656 68 68 PHE H H 7.606 0.030 1 657 68 68 PHE HA H 4.624 0.030 1 658 68 68 PHE HB2 H 3.091 0.030 2 659 68 68 PHE HB3 H 2.746 0.030 2 660 68 68 PHE HD1 H 7.180 0.030 1 661 68 68 PHE HD2 H 7.180 0.030 1 662 68 68 PHE HE1 H 7.266 0.030 1 663 68 68 PHE HE2 H 7.266 0.030 1 664 68 68 PHE HZ H 7.297 0.030 1 665 68 68 PHE C C 176.279 0.300 1 666 68 68 PHE CA C 57.967 0.300 1 667 68 68 PHE CB C 39.746 0.300 1 668 68 68 PHE CD1 C 131.565 0.300 1 669 68 68 PHE CD2 C 131.565 0.300 1 670 68 68 PHE CE1 C 131.502 0.300 1 671 68 68 PHE CE2 C 131.502 0.300 1 672 68 68 PHE CZ C 129.269 0.300 1 673 68 68 PHE N N 122.421 0.300 1 674 69 69 ILE H H 8.846 0.030 1 675 69 69 ILE HA H 4.188 0.030 1 676 69 69 ILE HB H 1.887 0.030 1 677 69 69 ILE HD1 H 0.855 0.030 1 678 69 69 ILE HG12 H 1.596 0.030 2 679 69 69 ILE HG13 H 1.244 0.030 2 680 69 69 ILE HG2 H 0.874 0.030 1 681 69 69 ILE C C 175.814 0.300 1 682 69 69 ILE CA C 60.695 0.300 1 683 69 69 ILE CB C 38.607 0.300 1 684 69 69 ILE CD1 C 12.542 0.300 1 685 69 69 ILE CG1 C 27.128 0.300 1 686 69 69 ILE CG2 C 17.563 0.300 1 687 69 69 ILE N N 123.171 0.300 1 688 70 70 MET H H 8.531 0.030 1 689 70 70 MET HA H 4.568 0.030 1 690 70 70 MET HB2 H 2.028 0.030 2 691 70 70 MET HB3 H 1.949 0.030 2 692 70 70 MET HE H 2.026 0.030 1 693 70 70 MET HG2 H 2.436 0.030 2 694 70 70 MET HG3 H 2.528 0.030 2 695 70 70 MET C C 175.721 0.300 1 696 70 70 MET CA C 54.602 0.300 1 697 70 70 MET CB C 33.738 0.300 1 698 70 70 MET CE C 17.325 0.300 1 699 70 70 MET CG C 32.149 0.300 1 700 70 70 MET N N 125.264 0.300 1 701 71 71 GLU H H 8.316 0.030 1 702 71 71 GLU HA H 4.355 0.030 1 703 71 71 GLU HB2 H 1.904 0.030 2 704 71 71 GLU HB3 H 2.007 0.030 2 705 71 71 GLU HG2 H 2.209 0.030 1 706 71 71 GLU HG3 H 2.209 0.030 1 707 71 71 GLU C C 176.290 0.300 1 708 71 71 GLU CA C 56.268 0.300 1 709 71 71 GLU CB C 30.658 0.300 1 710 71 71 GLU CG C 36.293 0.300 1 711 71 71 GLU N N 122.278 0.300 1 712 72 72 THR H H 8.341 0.030 1 713 72 72 THR HA H 4.298 0.030 1 714 72 72 THR HB H 4.142 0.030 1 715 72 72 THR HG2 H 1.149 0.030 1 716 72 72 THR C C 174.359 0.300 1 717 72 72 THR CA C 61.931 0.300 1 718 72 72 THR CB C 69.659 0.300 1 719 72 72 THR CG2 C 21.424 0.300 1 720 72 72 THR N N 116.898 0.300 1 721 73 73 LYS H H 8.440 0.030 1 722 73 73 LYS HA H 4.331 0.030 1 723 73 73 LYS HB2 H 1.736 0.030 2 724 73 73 LYS HB3 H 1.811 0.030 2 725 73 73 LYS HD2 H 1.643 0.030 1 726 73 73 LYS HD3 H 1.643 0.030 1 727 73 73 LYS HE2 H 2.953 0.030 1 728 73 73 LYS HE3 H 2.953 0.030 1 729 73 73 LYS HG2 H 1.385 0.030 1 730 73 73 LYS HG3 H 1.385 0.030 1 731 73 73 LYS C C 176.341 0.300 1 732 73 73 LYS CA C 56.160 0.300 1 733 73 73 LYS CB C 32.981 0.300 1 734 73 73 LYS CD C 29.074 0.300 1 735 73 73 LYS CE C 42.126 0.300 1 736 73 73 LYS CG C 24.656 0.300 1 737 73 73 LYS N N 124.499 0.300 1 738 74 74 LEU H H 8.372 0.030 1 739 74 74 LEU HA H 4.375 0.030 1 740 74 74 LEU HB2 H 1.637 0.030 2 741 74 74 LEU HB3 H 1.569 0.030 2 742 74 74 LEU HD1 H 0.894 0.030 1 743 74 74 LEU HD2 H 0.835 0.030 1 744 74 74 LEU HG H 1.620 0.030 1 745 74 74 LEU C C 176.563 0.300 1 746 74 74 LEU CA C 55.185 0.300 1 747 74 74 LEU CB C 42.340 0.300 1 748 74 74 LEU CD1 C 24.863 0.300 2 749 74 74 LEU CD2 C 23.271 0.300 2 750 74 74 LEU CG C 27.116 0.300 1 751 74 74 LEU N N 124.135 0.300 1 752 75 75 SER H H 7.854 0.030 1 753 75 75 SER HA H 4.393 0.030 1 754 75 75 SER HB2 H 3.861 0.030 1 755 75 75 SER HB3 H 3.861 0.030 1 756 75 75 SER C C 178.512 0.300 1 757 75 75 SER CA C 59.822 0.300 1 758 75 75 SER CB C 64.717 0.300 1 759 75 75 SER N N 121.708 0.300 1 stop_ save_