data_4132 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone Resonance Assignments of Human UBC9 ; _BMRB_accession_number 4132 _BMRB_flat_file_name bmr4132.str _Entry_type original _Submission_date 1998-04-07 _Accession_date 1998-04-07 _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 Liu Qin . . 2 Shen Binghui . . 3 Chen David J. . 4 Chen Yuan . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 496 "13C chemical shifts" 308 "15N chemical shifts" 142 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 1999-05-25 original author . stop_ _Original_release_date 1999-05-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Liu, Q., Shen, B., Chen, D., and Chen, Y., "Backbone Resonance Assignments of Human UBC9," J. Biomol. NMR 13, 89-90 (1999). ; _Citation_title 'Backbone Resonance Assignments of Human UBC9' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 99169955 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu Qin . . 2 Shen Binghui . . 3 Chen David J. . 4 Chen Yuan . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of Biomolecular NMR' _Journal_volume 13 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 89 _Page_last 90 _Year 1999 _Details . loop_ _Keyword hUBC9 'human ubiquitin-conjugating emzyme' stop_ save_ ################################## # Molecular system description # ################################## save_system_hUBC9 _Saveframe_category molecular_system _Mol_system_name 'human ubiquitin-conjugating enzyme' _Abbreviation_common hUBC9 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label hUBC9 $hUBC9 stop_ _System_molecular_weight 18874 _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'With 8 extra residues of MGHHHHHH at N-terminus of hUBC9.' save_ ######################## # Monomeric polymers # ######################## save_hUBC9 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'human ubiquitin-conjugating enzyme' _Abbreviation_common hUBC9 _Molecular_mass 18874 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 166 _Mol_residue_sequence ; MGHHHHHHMSGIALSRLAQE RKAWRKDHPFGFVAVPTKNP DGTMNLMNWECAIPGKKGTP WEGGLFKLRMLFKDDYPSSP PKCKFEPPLFHPNVYPSGTV CLSILEEDKDWRPAITIKQI LLGIQELLNEPNIQDPAQAE AYTIYCQNRVEYEKRVRAQA KKFAPS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -7 MET 2 -6 GLY 3 -5 HIS 4 -4 HIS 5 -3 HIS 6 -2 HIS 7 -1 HIS 8 0 HIS 9 1 MET 10 2 SER 11 3 GLY 12 4 ILE 13 5 ALA 14 6 LEU 15 7 SER 16 8 ARG 17 9 LEU 18 10 ALA 19 11 GLN 20 12 GLU 21 13 ARG 22 14 LYS 23 15 ALA 24 16 TRP 25 17 ARG 26 18 LYS 27 19 ASP 28 20 HIS 29 21 PRO 30 22 PHE 31 23 GLY 32 24 PHE 33 25 VAL 34 26 ALA 35 27 VAL 36 28 PRO 37 29 THR 38 30 LYS 39 31 ASN 40 32 PRO 41 33 ASP 42 34 GLY 43 35 THR 44 36 MET 45 37 ASN 46 38 LEU 47 39 MET 48 40 ASN 49 41 TRP 50 42 GLU 51 43 CYS 52 44 ALA 53 45 ILE 54 46 PRO 55 47 GLY 56 48 LYS 57 49 LYS 58 50 GLY 59 51 THR 60 52 PRO 61 53 TRP 62 54 GLU 63 55 GLY 64 56 GLY 65 57 LEU 66 58 PHE 67 59 LYS 68 60 LEU 69 61 ARG 70 62 MET 71 63 LEU 72 64 PHE 73 65 LYS 74 66 ASP 75 67 ASP 76 68 TYR 77 69 PRO 78 70 SER 79 71 SER 80 72 PRO 81 73 PRO 82 74 LYS 83 75 CYS 84 76 LYS 85 77 PHE 86 78 GLU 87 79 PRO 88 80 PRO 89 81 LEU 90 82 PHE 91 83 HIS 92 84 PRO 93 85 ASN 94 86 VAL 95 87 TYR 96 88 PRO 97 89 SER 98 90 GLY 99 91 THR 100 92 VAL 101 93 CYS 102 94 LEU 103 95 SER 104 96 ILE 105 97 LEU 106 98 GLU 107 99 GLU 108 100 ASP 109 101 LYS 110 102 ASP 111 103 TRP 112 104 ARG 113 105 PRO 114 106 ALA 115 107 ILE 116 108 THR 117 109 ILE 118 110 LYS 119 111 GLN 120 112 ILE 121 113 LEU 122 114 LEU 123 115 GLY 124 116 ILE 125 117 GLN 126 118 GLU 127 119 LEU 128 120 LEU 129 121 ASN 130 122 GLU 131 123 PRO 132 124 ASN 133 125 ILE 134 126 GLN 135 127 ASP 136 128 PRO 137 129 ALA 138 130 GLN 139 131 ALA 140 132 GLU 141 133 ALA 142 134 TYR 143 135 THR 144 136 ILE 145 137 TYR 146 138 CYS 147 139 GLN 148 140 ASN 149 141 ARG 150 142 VAL 151 143 GLU 152 144 TYR 153 145 GLU 154 146 LYS 155 147 ARG 156 148 VAL 157 149 ARG 158 150 ALA 159 151 GLN 160 152 ALA 161 153 LYS 162 154 LYS 163 155 PHE 164 156 ALA 165 157 PRO 166 158 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 1A3S "Human Ubc9" 95.18 160 100.00 100.00 2.57e-113 PDB 1KPS "Structural Basis For E2-Mediated Sumo Conjugation Revealed By A Complex Between Ubiquitin Conjugating Enzyme Ubc9 And Rangap1" 95.18 159 100.00 100.00 2.35e-113 PDB 1U9A "Human Ubiquitin-Conjugating Enzyme Ubc9" 95.78 160 99.37 100.00 2.07e-113 PDB 1U9B "MurineHUMAN UBIQUITIN-Conjugating Enzyme Ubc9" 95.78 160 99.37 100.00 2.07e-113 PDB 1Z5S "Crystal Structure Of A Complex Between Ubc9, Sumo-1, Rangap1 And Nup358RANBP2" 95.18 158 100.00 100.00 2.74e-113 PDB 2GRN "Crystal Structure Of Human Rangap1-Ubc9" 95.78 161 100.00 100.00 2.54e-114 PDB 2GRO "Crystal Structure Of Human Rangap1-Ubc9-N85q" 95.78 161 99.37 99.37 1.92e-113 PDB 2GRP "Crystal Structure Of Human Rangap1-Ubc9-Y87a" 95.78 161 99.37 99.37 4.45e-113 PDB 2GRQ "Crystal Structure Of Human Rangap1-Ubc9-D127a" 95.78 161 99.37 99.37 2.90e-113 PDB 2GRR "Crystal Structure Of Human Rangap1-Ubc9-D127s" 95.78 161 99.37 99.37 1.81e-113 PDB 2O25 "Ubiquitin-Conjugating Enzyme E2-25 Kda Complexed With Sumo-1- Conjugating Enzyme Ubc9" 95.18 160 100.00 100.00 2.57e-113 PDB 2PE6 "Non-Covalent Complex Between Human Sumo-1 And Human Ubc9" 95.78 161 100.00 100.00 2.54e-114 PDB 2PX9 "The Intrinsic Affinity Between E2 And The Cys Domain Of E1 In Ubiquitin-Like Modifications" 95.18 158 100.00 100.00 2.74e-113 PDB 2UYZ "Non-Covalent Complex Between Ubc9 And Sumo1" 95.18 158 99.37 99.37 3.73e-112 PDB 2VRR "Structure Of Sumo Modified Ubc9" 95.18 158 100.00 100.00 2.74e-113 PDB 2XWU "Crystal Structure Of Importin 13 - Ubc9 Complex" 95.18 158 100.00 100.00 2.74e-113 PDB 3A4S "The Crystal Structure Of The Sld2:ubc9 Complex" 95.18 163 100.00 100.00 4.87e-113 PDB 3UIN "Complex Between Human Rangap1-sumo2, Ubc9 And The Ir1 Domain From Ranbp2" 95.18 158 100.00 100.00 2.74e-113 PDB 3UIO "Complex Between Human Rangap1-sumo2, Ubc9 And The Ir1 Domain From Ranbp2 Containing Ir2 Motif Ii" 95.18 158 98.73 98.73 1.67e-110 PDB 3UIP "Complex Between Human Rangap1-sumo1, Ubc9 And The Ir1 Domain From Ranbp2 Containing Ir2 Motif Ii" 95.18 158 98.73 98.73 1.67e-110 PDB 4W5V "Crystal Structure Of Human Sumo E2-conjugating Enzyme (ubc9) In Complex With E1-activating Enzyme (uba2) Ubiquitin Fold Domain " 95.18 163 100.00 100.00 4.87e-113 PDB 4Y1L "Ubc9 Homodimer The Missing Link In Poly-sumo Chain Formation" 95.18 158 100.00 100.00 2.74e-113 PDB 5D2M "Complex Between Human Sumo2-rangap1, Ubc9 And Znf451" 95.78 161 99.37 100.00 6.15e-114 DBJ BAA08091 "ubiquitin conjugating enzyme [Homo sapiens]" 95.18 158 100.00 100.00 2.74e-113 DBJ BAB22599 "unnamed protein product [Mus musculus]" 95.18 158 100.00 100.00 2.74e-113 DBJ BAB23783 "unnamed protein product [Mus musculus]" 95.18 158 100.00 100.00 2.74e-113 DBJ BAB27487 "unnamed protein product [Mus musculus]" 95.18 158 100.00 100.00 2.74e-113 DBJ BAB28140 "unnamed protein product [Mus musculus]" 95.18 158 100.00 100.00 2.74e-113 EMBL CAA05359 "ubiquitin-conjugating enzyme, UBC9 [Homo sapiens]" 95.18 158 100.00 100.00 2.74e-113 EMBL CAA65287 "ubiquitin conjugating enzyme [Homo sapiens]" 95.18 158 100.00 100.00 2.74e-113 EMBL CAA66188 "ubiquitin-conjugating enzyme [Mus musculus]" 95.18 158 100.00 100.00 2.74e-113 EMBL CAA68072 "ubiquitin conjugating enzyme [Mus musculus]" 95.18 158 100.00 100.00 2.74e-113 EMBL CAJ81434 "ubiquitin-conjugating enzyme E2I (UBC9 homolog, yeast) [Xenopus (Silurana) tropicalis]" 95.18 158 100.00 100.00 2.74e-113 GB AAA86662 "ubiquitin-conjugating enzyme [Homo sapiens]" 95.18 158 100.00 100.00 2.74e-113 GB AAB02181 "ubiquitin conjugating enzyme homolog [Homo sapiens]" 95.18 158 100.00 100.00 2.74e-113 GB AAB02182 "ubiquitin conjugating enzyme homolog [Mus musculus]" 95.18 158 100.00 100.00 2.74e-113 GB AAB09410 "RAD6 homolog; May be involved in ubiquitin conjugation; Interacts with RAD52 and RAD51 proteins; Method: conceptual translation" 95.18 158 100.00 100.00 2.74e-113 GB AAB18790 "ubiquitin conjugating enzyme mUBC9 [Mus musculus]" 95.18 158 100.00 100.00 2.74e-113 REF NP_001016408 "SUMO-conjugating enzyme UBC9 [Xenopus (Silurana) tropicalis]" 95.18 158 100.00 100.00 2.74e-113 REF NP_001080758 "SUMO-conjugating enzyme UBC9 [Xenopus laevis]" 95.18 158 100.00 100.00 2.74e-113 REF NP_001092842 "SUMO-conjugating enzyme UBC9 [Bos taurus]" 95.18 158 100.00 100.00 2.74e-113 REF NP_001171080 "SUMO-conjugating enzyme UBC9 [Mus musculus]" 95.18 158 100.00 100.00 2.74e-113 REF NP_001171081 "SUMO-conjugating enzyme UBC9 [Mus musculus]" 95.18 158 100.00 100.00 2.74e-113 SP P63279 "RecName: Full=SUMO-conjugating enzyme UBC9; AltName: Full=SUMO-protein ligase; AltName: Full=Ubiquitin carrier protein 9; AltNa" 95.18 158 100.00 100.00 2.74e-113 SP P63280 "RecName: Full=SUMO-conjugating enzyme UBC9; AltName: Full=SUMO-protein ligase; AltName: Full=Ubiquitin carrier protein 9; Short" 95.18 158 100.00 100.00 2.74e-113 SP P63281 "RecName: Full=SUMO-conjugating enzyme UBC9; AltName: Full=SUMO-protein ligase; AltName: Full=Ubiquitin carrier protein 9; AltNa" 95.18 158 100.00 100.00 2.74e-113 SP P63282 "RecName: Full=SUMO-conjugating enzyme UBC9; AltName: Full=SUMO-protein ligase; AltName: Full=Ubiquitin carrier protein 9; AltNa" 95.18 158 100.00 100.00 2.74e-113 SP P63283 "RecName: Full=SUMO-conjugating enzyme UBC9; AltName: Full=SUMO-protein ligase; AltName: Full=Ubiquitin carrier protein 9; AltNa" 95.18 158 100.00 100.00 2.74e-113 TPG DAA15584 "TPA: SUMO-conjugating enzyme UBC9 [Bos taurus]" 95.18 158 100.00 100.00 2.74e-113 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $hUBC9 human . eucaryote Animalia homo sapien 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 $hUBC9 'recombinant technology' E.coli Escherichia coli . plasmid pET28 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $hUBC9 0.7 mM [U-15N] 'sodium phosphate' 100 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_two _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $hUBC9 0.7 mM '[U-13C; U-15N]' 'sodium phosphate' 100 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_three _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $hUBC9 0.7 mM '[U-13C; U-15N; U-70% 2H]' 'sodium phosphate' 100 mM . H2O 90 % . D2O 10 % . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer unknown _Model unknown _Field_strength 0 _Details 'spectrometer information not available' save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 . n/a temperature 303 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' . . . indirect . . . 0.251449519 DSS H 1 'methyl protons' ppm 0.0 external direct . . . 1.0 DSS N 15 'methyl protons' . . . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one $sample_two $sample_three stop_ _Sample_conditions_label $sample_conditions_one _Chem_shift_reference_set_label $chemical_shift_reference_one _Mol_system_component_name hUBC9 _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 . 9 MET H H 8.57 0.02 1 2 . 9 MET HA H 4.57 0.05 1 3 . 9 MET HB2 H 2.1 0.05 2 4 . 9 MET HG2 H 2.6 0.05 2 5 . 9 MET CA C 56.3 0.5 1 6 . 9 MET CB C 33.6 0.5 1 7 . 9 MET N N 121.5 0.7 1 8 . 10 SER H H 8.54 0.02 1 9 . 10 SER HA H 4.56 0.05 1 10 . 10 SER HB2 H 4.01 0.05 2 11 . 10 SER CA C 59.8 0.5 1 12 . 10 SER CB C 64.0 0.5 1 13 . 10 SER N N 116.6 0.7 1 14 . 11 GLY H H 8.59 0.02 1 15 . 11 GLY HA2 H 4.08 0.05 2 16 . 11 GLY CA C 47.2 0.5 1 17 . 11 GLY N N 110.6 0.7 1 18 . 12 ILE H H 8.02 0.02 1 19 . 12 ILE HA H 4.14 0.05 1 20 . 12 ILE HB H 2.14 0.05 1 21 . 12 ILE HG12 H 1.00 0.05 2 22 . 12 ILE CA C 64.2 0.5 1 23 . 12 ILE CB C 38.6 0.5 1 24 . 12 ILE N N 120.6 0.7 1 25 . 13 ALA H H 8.10 0.02 1 26 . 13 ALA HA H 4.22 0.05 1 27 . 13 ALA HB H 1.74 0.05 1 28 . 13 ALA CA C 57.3 0.5 1 29 . 13 ALA CB C 19.8 0.5 1 30 . 13 ALA N N 124.6 0.7 1 31 . 14 LEU H H 8.33 0.02 1 32 . 14 LEU HA H 4.05 0.05 1 33 . 14 LEU HD1 H 0.94 0.05 2 34 . 14 LEU CA C 58.8 0.5 1 35 . 14 LEU CB C 42.1 0.5 1 36 . 14 LEU N N 115.1 0.7 1 37 . 15 SER H H 8.06 0.02 1 38 . 15 SER HA H 4.32 0.05 1 39 . 15 SER HB2 H 4.01 0.05 2 40 . 15 SER CA C 62.2 0.5 1 41 . 15 SER N N 115.3 0.7 1 42 . 16 ARG H H 8.14 0.02 1 43 . 16 ARG HA H 4.38 0.05 1 44 . 16 ARG CA C 58.5 0.5 1 45 . 16 ARG N N 123.3 0.7 1 46 . 17 LEU H H 9.09 0.02 1 47 . 17 LEU HA H 4.23 0.05 1 48 . 17 LEU HD1 H 0.79 0.05 2 49 . 17 LEU CA C 59.4 0.5 1 50 . 17 LEU N N 121.6 0.7 1 51 . 18 ALA H H 8.33 0.02 1 52 . 18 ALA HA H 4.27 0.05 1 53 . 18 ALA HB H 1.66 0.05 1 54 . 18 ALA CA C 55.8 0.5 1 55 . 18 ALA CB C 18.9 0.5 1 56 . 18 ALA N N 121.8 0.7 1 57 . 19 GLN H H 7.81 0.02 1 58 . 19 GLN HA H 4.24 0.05 1 59 . 19 GLN HB2 H 2.46 0.05 2 60 . 19 GLN CA C 60.0 0.5 1 61 . 19 GLN CB C 29.0 0.5 1 62 . 19 GLN N N 119.9 0.7 1 63 . 20 GLU H H 9.11 0.02 1 64 . 20 GLU HA H 4.20 0.05 1 65 . 20 GLU HB2 H 1.77 0.05 2 66 . 20 GLU CA C 60.3 0.5 1 67 . 20 GLU CB C 30.1 0.5 1 68 . 20 GLU N N 121.5 0.7 1 69 . 21 ARG H H 8.72 0.02 1 70 . 21 ARG HA H 4.33 0.05 1 71 . 21 ARG HB2 H 2.42 0.05 2 72 . 21 ARG HG2 H 2.10 0.05 2 73 . 21 ARG HD2 H 3.29 0.05 2 74 . 21 ARG CA C 60.8 0.5 1 75 . 21 ARG N N 120.2 0.7 1 76 . 22 LYS H H 7.95 0.02 1 77 . 22 LYS HA H 4.13 0.05 1 78 . 22 LYS HB2 H 2.07 0.05 2 79 . 22 LYS HG2 H 1.51 0.05 2 80 . 22 LYS HD2 H 1.71 0.05 2 81 . 22 LYS HD3 H 1.77 0.05 2 82 . 22 LYS HE2 H 3.03 0.05 2 83 . 22 LYS CA C 61.0 0.5 1 84 . 22 LYS CB C 33.2 0.5 1 85 . 22 LYS N N 119.7 0.7 1 86 . 23 ALA H H 8.51 0.02 1 87 . 23 ALA HA H 4.25 0.05 1 88 . 23 ALA HB H 1.74 0.05 1 89 . 23 ALA CA C 55.7 0.5 1 90 . 23 ALA CB C 19.2 0.5 1 91 . 23 ALA N N 121.5 0.7 1 92 . 24 TRP H H 8.76 0.02 1 93 . 24 TRP HA H 4.28 0.05 1 94 . 24 TRP HB2 H 3.04 0.05 2 95 . 24 TRP HB3 H 3.29 0.05 2 96 . 24 TRP CA C 61.1 0.5 1 97 . 24 TRP CB C 29.7 0.5 1 98 . 24 TRP N N 119.3 0.7 1 99 . 25 ARG H H 8.17 0.02 1 100 . 25 ARG HA H 4.11 0.05 1 101 . 25 ARG HB2 H 2.09 0.05 2 102 . 25 ARG HG3 H 1.85 0.05 2 103 . 25 ARG HD2 H 3.36 0.05 2 104 . 25 ARG CA C 59.8 0.5 1 105 . 25 ARG CB C 39.1 0.5 1 106 . 25 ARG N N 116.6 0.7 1 107 . 26 LYS H H 7.42 0.02 1 108 . 26 LYS HA H 4.18 0.05 1 109 . 26 LYS HB2 H 1.95 0.05 2 110 . 26 LYS HB3 H 1.57 0.05 2 111 . 26 LYS HG2 H 1.42 0.05 2 112 . 26 LYS HE2 H 3.01 0.05 2 113 . 26 LYS CA C 58.7 0.5 1 114 . 26 LYS CB C 33.9 0.5 1 115 . 26 LYS N N 117.1 0.7 1 116 . 27 ASP H H 7.77 0.02 1 117 . 27 ASP HA H 4.53 0.05 1 118 . 27 ASP HB2 H 2.56 0.05 2 119 . 27 ASP CA C 54.8 0.5 1 120 . 27 ASP CB C 43.1 0.5 1 121 . 27 ASP N N 117.5 0.7 1 122 . 28 HIS H H 7.63 0.02 1 123 . 28 HIS HA H 4.29 0.05 1 124 . 28 HIS HB2 H 2.99 0.05 2 125 . 28 HIS CA C 53.5 0.5 1 126 . 28 HIS CB C 26.3 0.5 1 127 . 28 HIS N N 117.1 0.7 1 128 . 29 PRO HA H 4.39 0.05 1 129 . 29 PRO HB2 H 2.21 0.05 2 130 . 29 PRO CA C 62.5 0.5 1 131 . 29 PRO CB C 31.5 0.5 1 132 . 30 PHE H H 8.74 0.02 1 133 . 30 PHE HA H 4.39 0.05 1 134 . 30 PHE HB2 H 3.72 0.05 2 135 . 30 PHE CA C 61.0 0.5 1 136 . 30 PHE CB C 39.8 0.5 1 137 . 30 PHE N N 124.2 0.7 1 138 . 31 GLY H H 8.60 0.02 1 139 . 31 GLY HA2 H 4.38 0.05 2 140 . 31 GLY HA3 H 3.61 0.05 2 141 . 31 GLY CA C 45.6 0.5 1 142 . 31 GLY N N 115.5 0.7 1 143 . 32 PHE H H 7.79 0.02 1 144 . 32 PHE HA H 5.02 0.05 1 145 . 32 PHE HB2 H 3.20 0.05 2 146 . 32 PHE CA C 58.2 0.5 1 147 . 32 PHE CB C 42.8 0.5 1 148 . 32 PHE N N 117.5 0.7 1 149 . 33 VAL H H 8.66 0.02 1 150 . 33 VAL HA H 4.57 0.05 1 151 . 33 VAL HB H 1.93 0.05 1 152 . 33 VAL HG1 H 1.03 0.05 2 153 . 33 VAL HG2 H 0.94 0.05 2 154 . 33 VAL CA C 61.9 0.5 1 155 . 33 VAL CB C 36.0 0.5 1 156 . 33 VAL N N 120.6 0.7 1 157 . 34 ALA H H 8.23 0.02 1 158 . 34 ALA HA H 4.82 0.05 1 159 . 34 ALA HB H 0.19 0.05 1 160 . 34 ALA CA C 54.1 0.5 1 161 . 34 ALA CB C 18.6 0.5 1 162 . 34 ALA N N 127.5 0.7 1 163 . 35 VAL H H 8.53 0.02 1 164 . 35 VAL HA H 4.39 0.05 1 165 . 35 VAL HB H 1.98 0.05 1 166 . 35 VAL HG1 H 0.90 0.05 2 167 . 35 VAL HG2 H 0.93 0.05 2 168 . 35 VAL CA C 58.2 0.5 1 169 . 35 VAL CB C 35.9 0.5 1 170 . 35 VAL N N 120.6 0.7 1 171 . 36 PRO HA H 3.95 0.05 1 172 . 36 PRO CA C 62.6 0.5 1 173 . 36 PRO CB C 32.3 0.5 1 174 . 37 THR H H 8.21 0.02 1 175 . 37 THR HA H 4.28 0.05 1 176 . 37 THR HB H 4.36 0.05 1 177 . 37 THR HG2 H 1.20 0.05 2 178 . 37 THR CA C 62.9 0.5 1 179 . 37 THR CB C 71.4 0.5 1 180 . 37 THR CG2 C 20.9 0.5 1 181 . 37 THR N N 114.2 0.7 1 182 . 38 LYS H H 8.31 0.02 1 183 . 38 LYS HA H 4.87 0.05 1 184 . 38 LYS HB2 H 1.68 0.05 2 185 . 38 LYS CA C 55.5 0.5 1 186 . 38 LYS CB C 35.1 0.5 1 187 . 38 LYS N N 118.8 0.7 1 188 . 39 ASN H H 9.15 0.02 1 189 . 39 ASN HA H 5.04 0.05 1 190 . 39 ASN HB2 H 2.73 0.05 2 191 . 39 ASN HB3 H 2.83 0.05 2 192 . 39 ASN CA C 52.9 0.5 1 193 . 39 ASN CB C 38.6 0.5 1 194 . 39 ASN N N 121.5 0.7 1 195 . 40 PRO HA H 4.39 0.05 1 196 . 40 PRO CA C 66.1 0.5 1 197 . 40 PRO CB C 32.0 0.5 1 198 . 41 ASP H H 7.48 0.02 1 199 . 41 ASP HA H 4.53 0.05 1 200 . 41 ASP HB2 H 2.88 0.05 2 201 . 41 ASP HB3 H 2.62 0.05 2 202 . 41 ASP CA C 53.6 0.5 1 203 . 41 ASP CB C 40.3 0.5 1 204 . 41 ASP N N 113.1 0.7 1 205 . 42 GLY H H 8.35 0.02 1 206 . 42 GLY HA2 H 4.41 0.05 2 207 . 42 GLY HA3 H 3.59 0.05 2 208 . 42 GLY CA C 46.0 0.5 1 209 . 42 GLY N N 108.3 0.7 1 210 . 43 THR H H 8.03 0.02 1 211 . 43 THR HA H 4.33 0.05 1 212 . 43 THR HB H 4.37 0.05 2 213 . 43 THR HG2 H 1.22 0.05 2 214 . 43 THR CA C 62.2 0.5 1 215 . 43 THR CB C 71.9 0.5 1 216 . 43 THR CG2 C 22.4 0.5 1 217 . 43 THR N N 111.9 0.7 1 218 . 44 MET H H 8.63 0.02 1 219 . 44 MET HA H 4.49 0.05 1 220 . 44 MET HB2 H 2.01 0.05 2 221 . 44 MET HG2 H 2.58 0.05 2 222 . 44 MET HG3 H 2.54 0.05 2 223 . 44 MET CA C 56.6 0.5 1 224 . 44 MET CB C 34.6 0.5 1 225 . 44 MET N N 118.8 0.7 1 226 . 45 ASN H H 9.09 0.02 1 227 . 45 ASN HA H 4.86 0.05 1 228 . 45 ASN HB2 H 2.82 0.05 2 229 . 45 ASN HB3 H 2.68 0.05 2 230 . 45 ASN CA C 51.5 0.5 1 231 . 45 ASN CB C 37.9 0.5 1 232 . 45 ASN N N 122.8 0.7 1 233 . 46 LEU H H 8.45 0.02 1 234 . 46 LEU HA H 3.94 0.05 1 235 . 46 LEU HB2 H 1.69 0.05 2 236 . 46 LEU HD1 H 0.77 0.05 2 237 . 46 LEU HD2 H 0.98 0.05 2 238 . 46 LEU CA C 56.8 0.5 1 239 . 46 LEU CB C 42.5 0.5 1 240 . 46 LEU N N 120.2 0.7 1 241 . 47 MET H H 7.79 0.02 1 242 . 47 MET HA H 4.78 0.05 1 243 . 47 MET HB2 H 2.14 0.05 2 244 . 47 MET HB3 H 2.06 0.05 2 245 . 47 MET CA C 55.8 0.5 1 246 . 47 MET CB C 31.2 0.5 1 247 . 47 MET N N 110.4 0.7 1 248 . 48 ASN H H 7.25 0.02 1 249 . 48 ASN HA H 5.56 0.05 1 250 . 48 ASN HB2 H 2.69 0.05 2 251 . 48 ASN CA C 53.3 0.5 1 252 . 48 ASN CB C 41.1 0.5 1 253 . 48 ASN N N 119.5 0.7 1 254 . 49 TRP H H 9.81 0.02 1 255 . 49 TRP HA H 5.42 0.05 1 256 . 49 TRP HB2 H 2.86 0.05 2 257 . 49 TRP CA C 56.9 0.5 1 258 . 49 TRP CB C 31.1 0.5 1 259 . 49 TRP N N 125.9 0.7 1 260 . 50 GLU H H 9.05 0.02 1 261 . 50 GLU HA H 4.62 0.05 1 262 . 50 GLU CA C 56.9 0.5 1 263 . 50 GLU CB C 31.8 0.5 1 264 . 50 GLU N N 121.7 0.7 1 265 . 51 CYS H H 9.08 0.02 1 266 . 51 CYS HA H 5.44 0.05 1 267 . 51 CYS CA C 55.6 0.5 1 268 . 51 CYS CB C 32.3 0.5 1 269 . 51 CYS N N 121.3 0.7 1 270 . 52 ALA H H 9.37 0.02 1 271 . 52 ALA HA H 5.17 0.05 1 272 . 52 ALA HB H 1.19 0.05 1 273 . 52 ALA CA C 52.9 0.5 1 274 . 52 ALA CB C 22.1 0.5 1 275 . 52 ALA N N 124.6 0.7 1 276 . 53 ILE H H 8.69 0.02 1 277 . 53 ILE HA H 4.31 0.05 1 278 . 53 ILE HG2 H 0.92 0.05 1 279 . 53 ILE HD1 H 0.77 0.05 1 280 . 53 ILE CA C 57.2 0.5 1 281 . 53 ILE N N 120.2 0.7 1 282 . 54 PRO HA H 5.09 0.05 1 283 . 54 PRO HB2 H 1.72 0.05 2 284 . 54 PRO HB3 H 1.90 0.05 2 285 . 54 PRO HG2 H 2.04 0.05 2 286 . 54 PRO HG3 H 2.08 0.05 2 287 . 54 PRO CA C 61.8 0.5 1 288 . 54 PRO CB C 32.4 0.5 1 289 . 55 GLY H H 8.51 0.02 1 290 . 55 GLY HA2 H 4.13 0.05 2 291 . 55 GLY HA3 H 4.02 0.05 2 292 . 55 GLY CA C 46.1 0.5 1 293 . 55 GLY N N 106.0 0.7 1 294 . 56 LYS H H 8.81 0.02 1 295 . 56 LYS HA H 4.21 0.05 1 296 . 56 LYS HB2 H 1.67 0.05 2 297 . 56 LYS HB3 H 1.88 0.05 2 298 . 56 LYS CA C 58.3 0.5 1 299 . 56 LYS CB C 34.1 0.5 1 300 . 56 LYS N N 124.8 0.7 1 301 . 57 LYS H H 8.94 0.02 1 302 . 57 LYS HA H 4.10 0.05 1 303 . 57 LYS HB2 H 1.91 0.05 2 304 . 57 LYS CA C 58.4 0.5 1 305 . 57 LYS CB C 33.1 0.5 1 306 . 57 LYS N N 128.4 0.7 1 307 . 58 GLY H H 9.58 0.02 1 308 . 58 GLY HA2 H 4.29 0.05 2 309 . 58 GLY HA3 H 3.78 0.05 2 310 . 58 GLY CA C 46.2 0.5 1 311 . 58 GLY N N 112.6 0.7 1 312 . 59 THR H H 7.66 0.02 1 313 . 59 THR HA H 5.33 0.05 1 314 . 59 THR HB H 4.84 0.05 1 315 . 59 THR HG2 H 1.24 0.05 2 316 . 59 THR CA C 60.3 0.5 1 317 . 59 THR CB C 71.4 0.5 1 318 . 59 THR N N 109.1 0.7 1 319 . 60 PRO HA H 4.51 0.05 1 320 . 60 PRO CA C 65.2 0.5 1 321 . 60 PRO CB C 31.9 0.5 1 322 . 61 TRP H H 7.56 0.02 1 323 . 61 TRP HA H 4.03 0.05 1 324 . 61 TRP CA C 57.5 0.5 1 325 . 61 TRP CB C 29.4 0.5 1 326 . 61 TRP N N 117.2 0.7 1 327 . 62 GLU H H 7.82 0.02 1 328 . 62 GLU HA H 4.21 0.05 1 329 . 62 GLU CA C 59.2 0.5 1 330 . 62 GLU CB C 30.6 0.5 1 331 . 62 GLU N N 120.6 0.7 1 332 . 63 GLY H H 9.33 0.02 1 333 . 63 GLY HA2 H 4.43 0.05 9 334 . 63 GLY HA3 H 3.69 0.05 9 335 . 63 GLY CA C 45.0 0.5 1 336 . 63 GLY N N 114.8 0.7 1 337 . 64 GLY H H 7.75 0.02 1 338 . 64 GLY HA2 H 4.09 0.05 2 339 . 64 GLY CA C 45.4 0.5 1 340 . 64 GLY N N 104.0 0.7 1 341 . 65 LEU H H 7.88 0.02 1 342 . 65 LEU HA H 4.46 0.05 1 343 . 65 LEU HB2 H 1.82 0.05 2 344 . 65 LEU HG H 0.84 0.05 1 345 . 65 LEU CA C 55.0 0.5 1 346 . 65 LEU CB C 44.5 0.5 1 347 . 65 LEU N N 126.4 0.7 1 348 . 66 PHE H H 8.62 0.02 1 349 . 66 PHE HA H 4.70 0.05 1 350 . 66 PHE HB2 H 2.96 0.05 2 351 . 66 PHE CA C 57.8 0.5 1 352 . 66 PHE CB C 40.7 0.5 1 353 . 66 PHE N N 125.9 0.7 1 354 . 67 LYS H H 8.39 0.02 1 355 . 67 LYS HA H 4.82 0.05 1 356 . 67 LYS HB2 H 2.16 0.05 2 357 . 67 LYS HE2 H 3.02 0.05 2 358 . 67 LYS CA C 57.3 0.5 1 359 . 67 LYS CB C 33.4 0.5 1 360 . 67 LYS N N 125.0 0.7 1 361 . 68 LEU H H 8.65 0.02 1 362 . 68 LEU HA H 4.81 0.05 1 363 . 68 LEU CA C 54.0 0.5 1 364 . 68 LEU CB C 46.5 0.5 1 365 . 68 LEU N N 124.6 0.7 1 366 . 69 ARG H H 9.28 0.02 1 367 . 69 ARG HA H 5.22 0.05 1 368 . 69 ARG CA C 54.4 0.5 1 369 . 69 ARG CB C 33.6 0.5 1 370 . 69 ARG N N 127.3 0.7 1 371 . 70 MET H H 9.02 0.02 1 372 . 70 MET HA H 4.88 0.05 1 373 . 70 MET CA C 55.0 0.5 1 374 . 70 MET CB C 37.2 0.5 1 375 . 70 MET N N 126.0 0.7 1 376 . 71 LEU H H 8.62 0.02 1 377 . 71 LEU HA H 5.00 0.05 1 378 . 71 LEU HB2 H 1.38 0.05 2 379 . 71 LEU HD1 H 0.83 0.05 2 380 . 71 LEU HD2 H 0.78 0.05 2 381 . 71 LEU CA C 54.0 0.5 1 382 . 71 LEU CB C 44.2 0.5 1 383 . 71 LEU N N 124.2 0.7 1 384 . 72 PHE H H 8.56 0.02 1 385 . 72 PHE HA H 4.21 0.05 1 386 . 72 PHE CA C 57.8 0.5 1 387 . 72 PHE CB C 42.3 0.5 1 388 . 72 PHE N N 122.8 0.7 1 389 . 73 LYS H H 8.60 0.02 1 390 . 73 LYS HA H 4.58 0.05 1 391 . 73 LYS HB2 H 1.71 0.05 2 392 . 73 LYS HG2 H 1.63 0.05 2 393 . 73 LYS CA C 55.7 0.5 1 394 . 73 LYS CB C 35.2 0.5 1 395 . 73 LYS N N 120.6 0.7 1 396 . 74 ASP H H 8.41 0.02 1 397 . 74 ASP HA H 4.28 0.05 1 398 . 74 ASP HB2 H 2.71 0.05 2 399 . 74 ASP CA C 57.3 0.5 1 400 . 74 ASP CB C 41.6 0.5 1 401 . 74 ASP N N 116.6 0.7 1 402 . 75 ASP H H 7.87 0.02 1 403 . 75 ASP HA H 4.77 0.05 1 404 . 75 ASP HB2 H 2.60 0.05 2 405 . 75 ASP CA C 53.3 0.5 1 406 . 75 ASP CB C 40.1 0.5 1 407 . 75 ASP N N 113.1 0.7 1 408 . 76 TYR H H 7.99 0.02 1 409 . 76 TYR HA H 4.24 0.05 1 410 . 76 TYR HB2 H 3.21 0.05 2 411 . 76 TYR CA C 58.0 0.5 1 412 . 76 TYR CB C 39.0 0.5 1 413 . 76 TYR N N 125.9 0.7 1 414 . 77 PRO CA C 64.8 0.5 1 415 . 77 PRO CB C 32.8 0.5 1 416 . 78 SER H H 9.13 0.02 1 417 . 78 SER HA H 4.42 0.05 1 418 . 78 SER CA C 63.1 0.5 1 419 . 78 SER N N 121.7 0.7 1 420 . 79 SER H H 7.21 0.02 1 421 . 79 SER HA H 4.63 0.05 1 422 . 79 SER CA C 54.1 0.5 1 423 . 79 SER N N 112.8 0.7 1 424 . 80 PRO HA H 4.39 0.05 9 425 . 81 PRO HA H 4.14 0.05 1 426 . 81 PRO HB2 H 2.00 0.05 2 427 . 81 PRO HB3 H 2.06 0.05 2 428 . 81 PRO CA C 62.0 0.5 1 429 . 81 PRO CB C 30.9 0.5 1 430 . 82 LYS H H 8.25 0.02 1 431 . 82 LYS HA H 4.30 0.05 1 432 . 82 LYS HB2 H 1.69 0.05 2 433 . 82 LYS CA C 55.7 0.5 1 434 . 82 LYS CB C 34.4 0.5 1 435 . 82 LYS N N 119.5 0.7 1 436 . 83 CYS H H 8.90 0.02 1 437 . 83 CYS HA H 5.25 0.05 1 438 . 83 CYS CA C 57.8 0.5 1 439 . 83 CYS CB C 30.4 0.5 1 440 . 83 CYS N N 122.8 0.7 1 441 . 84 LYS H H 8.82 0.02 1 442 . 84 LYS HA H 4.84 0.05 1 443 . 84 LYS CA C 54.5 0.5 1 444 . 84 LYS CB C 37.1 0.5 1 445 . 84 LYS N N 122.4 0.7 1 446 . 85 PHE H H 8.96 0.02 1 447 . 85 PHE HA H 4.62 0.05 1 448 . 85 PHE HB2 H 3.55 0.05 2 449 . 85 PHE CA C 61.4 0.5 1 450 . 85 PHE CB C 40.8 0.5 1 451 . 85 PHE N N 125.9 0.7 1 452 . 86 GLU H H 7.91 0.02 1 453 . 86 GLU HA H 4.51 0.05 1 454 . 86 GLU HB2 H 2.03 0.05 2 455 . 86 GLU HG2 H 2.20 0.05 2 456 . 86 GLU CA C 53.4 0.5 1 457 . 86 GLU CB C 33.1 0.5 1 458 . 86 GLU N N 123.7 0.7 1 459 . 88 PRO HA H 4.00 0.05 1 460 . 88 PRO CA C 65.0 0.5 1 461 . 88 PRO CB C 33.0 0.5 1 462 . 89 LEU H H 5.56 0.02 1 463 . 89 LEU HA H 4.58 0.05 1 464 . 89 LEU CA C 53.5 0.5 1 465 . 89 LEU CB C 46.1 0.5 1 466 . 89 LEU N N 117.5 0.7 1 467 . 90 PHE H H 9.46 0.02 1 468 . 90 PHE HA H 4.59 0.05 1 469 . 90 PHE HB2 H 3.09 0.05 2 470 . 90 PHE CA C 59.5 0.5 1 471 . 90 PHE CB C 39.5 0.5 1 472 . 90 PHE N N 124.2 0.7 1 473 . 91 HIS H H 6.89 0.02 1 474 . 91 HIS HA H 4.56 0.05 1 475 . 91 HIS CA C 57.2 0.5 1 476 . 91 HIS N N 124.3 0.7 1 477 . 92 PRO HA H 4.38 0.05 1 478 . 92 PRO HB2 H 1.92 0.05 2 479 . 92 PRO HB3 H 2.01 0.05 2 480 . 92 PRO CA C 66.7 0.5 1 481 . 93 ASN H H 11.62 0.02 1 482 . 93 ASN HA H 4.52 0.05 1 483 . 93 ASN HB2 H 2.54 0.05 2 484 . 93 ASN CA C 54.0 0.5 1 485 . 93 ASN CB C 42.4 0.5 1 486 . 93 ASN N N 115.7 0.7 1 487 . 94 VAL H H 7.33 0.02 1 488 . 94 VAL HA H 4.59 0.05 1 489 . 94 VAL HB H 1.93 0.05 1 490 . 94 VAL HG1 H 0.95 0.05 2 491 . 94 VAL HG2 H 1.04 0.05 2 492 . 94 VAL CA C 61.6 0.5 1 493 . 94 VAL CB C 34.0 0.5 1 494 . 94 VAL CG1 C 21.2 0.5 2 495 . 94 VAL CG2 C 22.2 0.5 2 496 . 94 VAL N N 120.2 0.7 1 497 . 95 TYR H H 9.11 0.02 1 498 . 95 TYR HA H 4.58 0.05 1 499 . 95 TYR CA C 59.5 0.5 1 500 . 95 TYR N N 125.0 0.7 1 501 . 96 PRO HA H 4.35 0.05 1 502 . 96 PRO HB2 H 1.93 0.05 4 503 . 96 PRO HG2 H 2.03 0.05 4 504 . 96 PRO CA C 66.3 0.5 1 505 . 96 PRO CB C 32.2 0.5 1 506 . 97 SER H H 7.55 0.02 1 507 . 97 SER HA H 4.39 0.05 1 508 . 97 SER HB2 H 4.01 0.05 2 509 . 97 SER HB3 H 4.11 0.05 2 510 . 97 SER CA C 59.3 0.5 1 511 . 97 SER CB C 64.7 0.5 1 512 . 97 SER N N 107.1 0.7 1 513 . 98 GLY H H 9.10 0.02 1 514 . 98 GLY HA2 H 4.14 0.05 2 515 . 98 GLY CA C 45.9 0.5 1 516 . 98 GLY N N 111.5 0.7 1 517 . 99 THR H H 7.85 0.02 1 518 . 99 THR HA H 4.40 0.05 1 519 . 99 THR HB H 4.12 0.05 1 520 . 99 THR HG2 H 1.24 0.05 1 521 . 99 THR CA C 65.5 0.5 1 522 . 99 THR CB C 69.2 0.5 1 523 . 99 THR CG2 C 23.5 0.5 1 524 . 99 THR N N 119.7 0.7 1 525 . 100 VAL H H 8.35 0.02 1 526 . 100 VAL HA H 4.12 0.05 1 527 . 100 VAL HB H 1.72 0.05 1 528 . 100 VAL HG1 H 0.74 0.05 2 529 . 100 VAL HG2 H 0.66 0.05 2 530 . 100 VAL CA C 63.5 0.5 1 531 . 100 VAL CB C 34.2 0.5 1 532 . 100 VAL CG1 C 24.3 0.5 2 533 . 100 VAL CG2 C 22.3 0.5 2 534 . 100 VAL N N 126.2 0.7 1 535 . 101 CYS H H 8.39 0.02 1 536 . 101 CYS HA H 4.72 0.05 1 537 . 101 CYS HB2 H 2.53 0.05 2 538 . 101 CYS HB3 H 2.90 0.05 2 539 . 101 CYS CA C 58.8 0.5 1 540 . 101 CYS CB C 28.1 0.5 1 541 . 101 CYS N N 127.7 0.7 1 542 . 102 LEU H H 7.71 0.02 1 543 . 102 LEU HA H 4.74 0.05 1 544 . 102 LEU CD1 C 0.73 0.05 2 545 . 102 LEU CA C 54.8 0.5 1 546 . 102 LEU CB C 46.6 0.5 1 547 . 102 LEU N N 125.9 0.7 1 548 . 103 SER H H 9.25 0.02 1 549 . 103 SER HA H 4.30 0.05 1 550 . 103 SER CA C 64.1 0.5 1 551 . 103 SER N N 124.2 0.7 1 552 . 104 ILE H H 7.32 0.02 1 553 . 104 ILE HA H 4.01 0.05 1 554 . 104 ILE HD1 H 1.02 0.05 1 555 . 104 ILE CA C 64.6 0.5 1 556 . 104 ILE CB C 38.8 0.5 1 557 . 104 ILE CD1 C 18.6 0.5 1 558 . 104 ILE N N 114.2 0.7 1 559 . 105 LEU H H 7.78 0.02 1 560 . 105 LEU HA H 4.68 0.05 1 561 . 105 LEU CA C 53.6 0.5 1 562 . 105 LEU CB C 41.8 0.5 1 563 . 105 LEU N N 114.4 0.7 1 564 . 106 GLU H H 7.35 0.02 1 565 . 106 GLU HA H 4.72 0.05 1 566 . 106 GLU HB2 H 2.10 0.05 2 567 . 106 GLU HB3 H 2.14 0.05 2 568 . 106 GLU HG2 H 2.29 0.05 2 569 . 106 GLU HG3 H 2.38 0.05 2 570 . 106 GLU CA C 55.7 0.5 1 571 . 106 GLU CB C 31.6 0.5 1 572 . 106 GLU N N 118.5 0.7 1 573 . 107 GLU H H 9.54 0.02 1 574 . 107 GLU HA H 4.07 0.05 1 575 . 107 GLU HB2 H 2.06 0.05 2 576 . 107 GLU CA C 60.2 0.5 1 577 . 107 GLU CB C 30.7 0.5 1 578 . 107 GLU N N 127.9 0.7 1 579 . 108 ASP H H 8.89 0.02 1 580 . 108 ASP HA H 4.71 0.05 1 581 . 108 ASP HB2 H 2.83 0.05 2 582 . 108 ASP HB3 H 2.75 0.05 2 583 . 108 ASP CA C 54.6 0.5 1 584 . 108 ASP CB C 40.6 0.5 1 585 . 108 ASP N N 114.6 0.7 1 586 . 109 LYS H H 7.68 0.02 1 587 . 109 LYS HA H 4.74 0.05 1 588 . 109 LYS HB2 H 2.09 0.05 2 589 . 109 LYS CA C 56.5 0.5 1 590 . 109 LYS CB C 33.4 0.5 1 591 . 109 LYS N N 119.9 0.7 1 592 . 110 ASP H H 7.50 0.02 1 593 . 110 ASP HA H 4.98 0.05 1 594 . 110 ASP HB2 H 2.94 0.05 2 595 . 110 ASP CA C 55.6 0.5 1 596 . 110 ASP CB C 43.1 0.5 1 597 . 110 ASP N N 117.9 0.7 1 598 . 111 TRP H H 7.52 0.02 1 599 . 111 TRP HA H 4.78 0.05 1 600 . 111 TRP HB2 H 3.19 0.05 2 601 . 111 TRP HB3 H 2.71 0.05 2 602 . 111 TRP CA C 60.3 0.5 1 603 . 111 TRP CB C 30.6 0.5 1 604 . 111 TRP N N 119.7 0.7 1 605 . 112 ARG H H 5.89 0.02 1 606 . 112 ARG HA H 4.35 0.05 1 607 . 112 ARG HD2 H 3.33 0.05 2 608 . 112 ARG CA C 52.8 0.5 1 609 . 112 ARG CB C 32.8 0.5 1 610 . 112 ARG N N 125.9 0.7 1 611 . 113 PRO HA H 4.34 0.05 1 612 . 113 PRO HB2 H 2.02 0.05 2 613 . 113 PRO CA C 64.8 0.5 1 614 . 113 PRO CB C 32.3 0.5 1 615 . 114 ALA H H 6.94 0.02 1 616 . 114 ALA HA H 4.04 0.05 1 617 . 114 ALA HB H 1.29 0.05 1 618 . 114 ALA CA C 53.5 0.5 1 619 . 114 ALA CB C 19.6 0.5 1 620 . 114 ALA N N 114.6 0.7 1 621 . 115 ILE H H 7.27 0.02 1 622 . 115 ILE HA H 3.77 0.05 1 623 . 115 ILE HB H 1.47 0.05 1 624 . 115 ILE HG2 H 0.94 0.05 4 625 . 115 ILE CA C 64.0 0.5 1 626 . 115 ILE CB C 36.7 0.5 1 627 . 115 ILE N N 121.1 0.7 1 628 . 116 THR H H 7.70 0.02 1 629 . 116 THR HA H 5.06 0.05 1 630 . 116 THR CA C 60.6 0.5 1 631 . 116 THR CB C 73.2 0.5 1 632 . 116 THR N N 116.6 0.7 1 633 . 117 ILE H H 9.67 0.02 1 634 . 117 ILE HA H 3.49 0.05 1 635 . 117 ILE HB H 1.80 0.05 1 636 . 117 ILE HG12 H 1.50 0.05 2 637 . 117 ILE HG13 H 0.71 0.05 2 638 . 117 ILE HG2 H 0.30 0.05 1 639 . 117 ILE HD1 H 0.32 0.05 1 640 . 117 ILE CA C 67.3 0.5 1 641 . 117 ILE CB C 37.9 0.5 1 642 . 117 ILE CG2 C 17.5 0.5 1 643 . 117 ILE CD1 C 13.0 0.5 1 644 . 117 ILE N N 121.3 0.7 1 645 . 118 LYS H H 8.28 0.02 1 646 . 118 LYS HA H 4.15 0.05 1 647 . 118 LYS CA C 61.6 0.5 1 648 . 118 LYS CB C 33.1 0.5 1 649 . 118 LYS N N 117.7 0.7 1 650 . 119 GLN H H 7.69 0.02 1 651 . 119 GLN HA H 3.96 0.05 1 652 . 119 GLN CA C 59.6 0.5 1 653 . 119 GLN CB C 29.6 0.5 1 654 . 119 GLN N N 116.8 0.7 1 655 . 120 ILE H H 8.29 0.02 1 656 . 120 ILE HA H 3.50 0.05 1 657 . 120 ILE HB H 1.93 0.05 1 658 . 120 ILE CA C 66.8 0.5 1 659 . 120 ILE CB C 39.2 0.5 1 660 . 120 ILE N N 120.6 0.7 1 661 . 121 LEU H H 8.41 0.02 1 662 . 121 LEU HA H 4.04 0.05 1 663 . 121 LEU HB2 H 1.98 0.05 2 664 . 121 LEU HD1 H 0.36 0.05 2 665 . 121 LEU CA C 59.3 0.5 1 666 . 121 LEU CB C 42.2 0.5 1 667 . 121 LEU CD1 C 20.0 0.5 2 668 . 121 LEU N N 117.5 0.7 1 669 . 122 LEU H H 8.56 0.02 1 670 . 122 LEU HA H 4.26 0.05 1 671 . 122 LEU HB2 H 2.00 0.05 2 672 . 122 LEU HD1 H 0.76 0.05 2 673 . 122 LEU CA C 58.8 0.5 1 674 . 122 LEU CB C 42.5 0.5 1 675 . 122 LEU CD1 C 26.3 0.5 2 676 . 122 LEU N N 119.7 0.7 1 677 . 123 GLY H H 8.24 0.02 1 678 . 123 GLY HA2 H 3.96 0.05 2 679 . 123 GLY CA C 47.4 0.5 1 680 . 123 GLY N N 108.9 0.7 1 681 . 124 ILE H H 8.66 0.02 1 682 . 124 ILE HA H 3.60 0.05 1 683 . 124 ILE HB H 1.79 0.05 1 684 . 124 ILE HG2 H 0.71 0.05 1 685 . 124 ILE HD1 H 0.55 0.05 1 686 . 124 ILE CA C 65.8 0.5 1 687 . 124 ILE CB C 38.1 0.5 1 688 . 124 ILE CG2 C 20.0 0.5 1 689 . 124 ILE CD1 C 15.3 0.5 1 690 . 124 ILE N N 123.3 0.7 1 691 . 125 GLN H H 8.50 0.02 1 692 . 125 GLN HA H 4.27 0.05 1 693 . 125 GLN CA C 60.9 0.5 1 694 . 125 GLN CB C 29.1 0.5 1 695 . 125 GLN N N 119.5 0.7 1 696 . 126 GLU H H 8.25 0.02 1 697 . 126 GLU HA H 4.08 0.05 1 698 . 126 GLU HB2 H 2.19 0.05 2 699 . 126 GLU CA C 59.3 0.5 1 700 . 126 GLU CB C 30.0 0.5 1 701 . 126 GLU N N 118.9 0.7 1 702 . 127 LEU H H 7.52 0.02 1 703 . 127 LEU HA H 4.02 0.05 1 704 . 127 LEU HD1 H 0.90 0.05 2 705 . 127 LEU CA C 56.5 0.5 1 706 . 127 LEU CB C 43.6 0.5 1 707 . 127 LEU CD1 C 23.7 0.5 2 708 . 127 LEU N N 120.5 0.7 1 709 . 128 LEU H H 7.44 0.02 1 710 . 128 LEU HA H 4.17 0.05 1 711 . 128 LEU CA C 57.6 0.5 1 712 . 128 LEU CB C 39.3 0.5 1 713 . 128 LEU N N 114.3 0.7 1 714 . 129 ASN H H 7.20 0.02 1 715 . 129 ASN HA H 5.02 0.05 1 716 . 129 ASN HB2 H 3.01 0.05 2 717 . 129 ASN HB3 H 2.48 0.05 2 718 . 129 ASN CA C 55.0 0.5 1 719 . 129 ASN CB C 41.6 0.5 1 720 . 129 ASN N N 111.5 0.7 1 721 . 130 GLU H H 7.73 0.02 1 722 . 130 GLU HA H 4.85 0.05 1 723 . 130 GLU HB2 H 2.29 0.05 2 724 . 130 GLU HB3 H 1.88 0.05 2 725 . 130 GLU CA C 53.8 0.5 1 726 . 130 GLU CB C 30.9 0.5 1 727 . 130 GLU N N 119.9 0.7 1 728 . 131 PRO HA H 4.47 0.05 1 729 . 131 PRO HB2 H 1.98 0.05 2 730 . 131 PRO HB3 H 2.11 0.05 2 731 . 131 PRO CA C 63.2 0.5 1 732 . 131 PRO CB C 32.8 0.5 1 733 . 132 ASN H H 9.49 0.02 1 734 . 132 ASN HA H 4.97 0.05 1 735 . 132 ASN HB2 H 3.02 0.05 2 736 . 132 ASN HB3 H 2.79 0.05 2 737 . 132 ASN CA C 52.1 0.5 1 738 . 132 ASN CB C 39.5 0.5 1 739 . 132 ASN N N 119.5 0.7 1 740 . 133 ILE H H 8.58 0.02 1 741 . 133 ILE HA H 3.94 0.05 1 742 . 133 ILE HB H 2.17 0.05 1 743 . 133 ILE CA C 62.9 0.5 1 744 . 133 ILE CB C 38.5 0.5 1 745 . 133 ILE N N 121.1 0.7 1 746 . 134 GLN H H 8.14 0.02 1 747 . 134 GLN HA H 4.26 0.05 1 748 . 134 GLN HB2 H 2.37 0.05 2 749 . 134 GLN HB3 H 2.01 0.05 2 750 . 134 GLN CA C 57.3 0.5 1 751 . 134 GLN CB C 29.2 0.5 1 752 . 134 GLN N N 117.9 0.7 1 753 . 135 ASP H H 6.94 0.02 1 754 . 135 ASP HA H 5.00 0.05 1 755 . 135 ASP HB2 H 2.69 0.05 2 756 . 135 ASP HB3 H 2.30 0.05 2 757 . 135 ASP CA C 52.2 0.5 1 758 . 135 ASP CB C 42.6 0.5 1 759 . 135 ASP N N 117.1 0.7 1 760 . 136 PRO HA H 3.88 0.05 1 761 . 136 PRO CA C 63.5 0.5 1 762 . 136 PRO CB C 31.3 0.5 1 763 . 137 ALA H H 8.70 0.02 1 764 . 137 ALA HA H 4.05 0.05 1 765 . 137 ALA HB H 0.39 0.05 1 766 . 137 ALA CA C 53.0 0.5 1 767 . 137 ALA CB C 19.8 0.5 1 768 . 137 ALA N N 125.5 0.7 1 769 . 138 GLN H H 7.05 0.02 1 770 . 138 GLN HA H 4.68 0.05 1 771 . 138 GLN CA C 55.2 0.5 1 772 . 138 GLN CB C 31.4 0.5 1 773 . 138 GLN N N 116.6 0.7 1 774 . 139 ALA H H 8.72 0.02 1 775 . 139 ALA HA H 4.70 0.05 1 776 . 139 ALA HB H 1.53 0.05 1 777 . 139 ALA CA C 56.5 0.5 1 778 . 139 ALA CB C 19.5 0.5 1 779 . 139 ALA N N 127.7 0.7 1 780 . 140 GLU H H 9.23 0.02 1 781 . 140 GLU HA H 4.24 0.05 1 782 . 140 GLU CA C 61.2 0.5 1 783 . 140 GLU CB C 30.0 0.5 1 784 . 140 GLU N N 120.2 0.7 1 785 . 141 ALA H H 7.74 0.02 1 786 . 141 ALA HA H 3.88 0.05 1 787 . 141 ALA HB H 0.27 0.05 1 788 . 141 ALA CA C 55.7 0.5 1 789 . 141 ALA CB C 17.6 0.5 1 790 . 141 ALA N N 117.0 0.7 1 791 . 142 TYR H H 7.81 0.02 1 792 . 142 TYR HA H 3.90 0.05 1 793 . 142 TYR CA C 62.5 0.5 1 794 . 142 TYR N N 115.7 0.7 1 795 . 143 THR H H 8.54 0.02 1 796 . 143 THR HA H 3.71 0.05 1 797 . 143 THR HB H 4.34 0.05 1 798 . 143 THR HG2 H 1.25 0.05 1 799 . 143 THR CA C 67.9 0.5 1 800 . 143 THR CB C 69.7 0.5 1 801 . 143 THR CG2 C 21.7 0.5 1 802 . 143 THR N N 116.2 0.7 1 803 . 144 ILE H H 8.14 0.02 1 804 . 144 ILE HA H 3.85 0.05 1 805 . 144 ILE HB H 2.16 0.05 1 806 . 144 ILE CA C 65.7 0.5 1 807 . 144 ILE CB C 38.8 0.5 1 808 . 144 ILE N N 120.2 0.7 1 809 . 145 TYR H H 8.27 0.02 1 810 . 145 TYR HA H 3.89 0.05 1 811 . 145 TYR HB2 H 3.02 0.05 2 812 . 145 TYR HB3 H 3.48 0.05 2 813 . 145 TYR CA C 63.9 0.5 1 814 . 145 TYR CB C 38.9 0.5 1 815 . 145 TYR N N 119.6 0.7 1 816 . 146 CYS H H 7.61 0.02 1 817 . 146 CYS HA H 3.91 0.05 1 818 . 146 CYS HB2 H 2.72 0.05 2 819 . 146 CYS CA C 63.3 0.5 1 820 . 146 CYS CB C 28.8 0.5 1 821 . 146 CYS N N 111.7 0.7 1 822 . 147 GLN H H 8.28 0.02 1 823 . 147 GLN HA H 4.36 0.05 1 824 . 147 GLN CA C 57.8 0.5 1 825 . 147 GLN CB C 31.1 0.5 1 826 . 147 GLN N N 115.7 0.7 1 827 . 148 ASN H H 9.03 0.02 1 828 . 148 ASN HA H 4.83 0.05 1 829 . 148 ASN HB2 H 3.18 0.05 2 830 . 148 ASN CA C 52.6 0.5 1 831 . 148 ASN CB C 38.4 0.5 1 832 . 148 ASN N N 119.3 0.7 1 833 . 149 ARG H H 8.77 0.02 1 834 . 149 ARG HA H 3.99 0.05 1 835 . 149 ARG HB2 H 1.86 0.05 2 836 . 149 ARG HB3 H 1.65 0.05 4 837 . 149 ARG HG2 H 1.51 0.05 4 838 . 149 ARG CA C 58.3 0.5 1 839 . 149 ARG CB C 29.4 0.5 1 840 . 149 ARG N N 125.0 0.7 1 841 . 150 VAL H H 8.00 0.02 1 842 . 150 VAL HA H 3.88 0.05 1 843 . 150 VAL HB H 2.16 0.05 1 844 . 150 VAL HG1 H 1.09 0.05 2 845 . 150 VAL HG2 H 0.99 0.05 2 846 . 150 VAL CA C 67.0 0.5 1 847 . 150 VAL CB C 32.4 0.5 1 848 . 150 VAL N N 117.9 0.7 1 849 . 151 GLU H H 7.28 0.02 1 850 . 151 GLU HA H 4.13 0.05 1 851 . 151 GLU HB2 H 2.14 0.05 4 852 . 151 GLU HG2 H 2.45 0.05 4 853 . 151 GLU CA C 58.7 0.5 1 854 . 151 GLU CB C 29.6 0.5 1 855 . 151 GLU N N 121.9 0.7 1 856 . 152 TYR H H 8.53 0.02 1 857 . 152 TYR HA H 4.24 0.05 1 858 . 152 TYR CA C 64.1 0.5 1 859 . 152 TYR CB C 42.5 0.5 1 860 . 152 TYR N N 119.7 0.7 1 861 . 153 GLU H H 8.61 0.02 1 862 . 153 GLU HA H 3.73 0.05 1 863 . 153 GLU HB2 H 2.32 0.05 2 864 . 153 GLU HB3 H 2.07 0.05 2 865 . 153 GLU CA C 61.0 0.5 1 866 . 153 GLU CB C 29.5 0.5 1 867 . 153 GLU N N 117.3 0.7 1 868 . 154 LYS H H 7.83 0.02 1 869 . 154 LYS HA H 3.90 0.05 1 870 . 154 LYS HB2 H 1.92 0.05 2 871 . 154 LYS HE2 H 2.88 0.05 2 872 . 154 LYS CA C 61.0 0.5 1 873 . 154 LYS CB C 33.2 0.5 1 874 . 154 LYS N N 119.7 0.7 1 875 . 155 ARG H H 8.02 0.02 1 876 . 155 ARG HA H 3.85 0.05 1 877 . 155 ARG CA C 59.2 0.5 1 878 . 155 ARG CB C 29.9 0.5 1 879 . 155 ARG N N 119.7 0.7 1 880 . 156 VAL H H 8.29 0.02 1 881 . 156 VAL HA H 3.07 0.05 1 882 . 156 VAL HB H 1.52 0.05 1 883 . 156 VAL HG1 H 0.46 0.05 2 884 . 156 VAL CA C 67.5 0.5 1 885 . 156 VAL CB C 31.5 0.5 1 886 . 156 VAL N N 121.0 0.7 1 887 . 157 ARG H H 8.58 0.02 1 888 . 157 ARG HA H 4.14 0.05 1 889 . 157 ARG HB2 H 1.80 0.05 2 890 . 157 ARG CA C 60.6 0.5 1 891 . 157 ARG CB C 30.7 0.5 1 892 . 157 ARG N N 121.1 0.7 1 893 . 158 ALA H H 7.73 0.02 1 894 . 158 ALA HA H 4.15 0.05 1 895 . 158 ALA HB H 1.41 0.05 1 896 . 158 ALA CA C 55.9 0.5 1 897 . 158 ALA CB C 18.5 0.5 1 898 . 158 ALA N N 120.8 0.7 1 899 . 159 GLN H H 7.77 0.02 1 900 . 159 GLN HA H 4.14 0.05 1 901 . 159 GLN HB2 H 2.08 0.05 2 902 . 159 GLN HG2 H 2.40 0.05 2 903 . 159 GLN CA C 59.5 0.5 1 904 . 159 GLN CB C 31.2 0.5 1 905 . 159 GLN N N 119.9 0.7 1 906 . 160 ALA H H 8.37 0.02 1 907 . 160 ALA HA H 4.24 0.05 1 908 . 160 ALA HB H 1.57 0.05 1 909 . 160 ALA CA C 56.4 0.5 1 910 . 160 ALA CB C 19.0 0.5 1 911 . 160 ALA N N 122.8 0.7 1 912 . 161 LYS H H 7.43 0.02 1 913 . 161 LYS HA H 4.05 0.05 1 914 . 161 LYS HB2 H 1.92 0.05 1 915 . 161 LYS CA C 58.8 0.5 1 916 . 161 LYS CB C 32.9 0.5 1 917 . 161 LYS N N 114.6 0.7 1 918 . 162 LYS H H 7.61 0.02 1 919 . 162 LYS HA H 3.93 0.05 1 920 . 162 LYS HB2 H 1.62 0.05 2 921 . 162 LYS CA C 59.0 0.5 1 922 . 162 LYS CB C 32.9 0.5 1 923 . 162 LYS N N 119.7 0.7 1 924 . 163 PHE H H 7.40 0.02 1 925 . 163 PHE HA H 4.89 0.05 1 926 . 163 PHE HB2 H 3.58 0.05 2 927 . 163 PHE CA C 57.3 0.5 1 928 . 163 PHE CB C 38.1 0.5 1 929 . 163 PHE N N 115.9 0.7 1 930 . 164 ALA H H 7.17 0.02 1 931 . 164 ALA HA H 5.01 0.05 1 932 . 164 ALA HB H 1.53 0.05 1 933 . 164 ALA CA C 51.5 0.5 1 934 . 164 ALA CB C 18.7 0.5 1 935 . 164 ALA N N 126.4 0.7 1 936 . 165 PRO HA H 4.37 0.05 1 937 . 165 PRO HB2 H 2.29 0.05 2 938 . 165 PRO HB3 H 2.01 0.05 2 939 . 165 PRO CA C 63.7 0.5 1 940 . 165 PRO CB C 32.5 0.5 1 941 . 166 SER H H 7.97 0.02 1 942 . 166 SER HA H 4.26 0.05 1 943 . 166 SER HB2 H 3.88 0.05 2 944 . 166 SER CA C 60.4 0.5 1 945 . 166 SER CB C 65.7 0.5 1 946 . 166 SER N N 121.1 0.7 1 stop_ save_