data_25376 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The RING Domain of human Promyelocytic Leukemia Protein (PML) ; _BMRB_accession_number 25376 _BMRB_flat_file_name bmr25376.str _Entry_type original _Submission_date 2014-12-02 _Accession_date 2014-12-02 _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 Huang Shu-Yu . . 2 Chang Chi-Fon . . 3 Fan Pei-Ju . . 4 Guntert Peter . . 5 Shih Hsiu-Ming . . 6 Huang Tai-Huang . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 319 "13C chemical shifts" 173 "15N chemical shifts" 57 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-08-19 update BMRB 'update entry citation' 2015-02-09 original author 'original release' stop_ _Original_release_date 2015-08-19 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; The RING domain of human promyelocytic leukemia protein (PML) ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25627356 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Huang Shu-Yu . . 2 Chang Chi-Fon . . 3 Fan Pei-Ju . . 4 Guntert Peter . . 5 Shih Hsiu-Ming . . 6 Huang Tai-Huang . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 61 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 173 _Page_last 180 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'RING Domain of human Promyelocytic Leukemia Protein (PML)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 'ZINC ION_1' $entity_ZN 'ZINC ION_2' $entity_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 entity_1 _Molecular_mass 6113.158 _Mol_thiol_state 'free and other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 56 _Mol_residue_sequence ; EEEFQFLRCQQCQAEAKCPK LLPCLHTLCSGCLEASGMQC PICQAPWPLGADTPAL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 49 GLU 2 50 GLU 3 51 GLU 4 52 PHE 5 53 GLN 6 54 PHE 7 55 LEU 8 56 ARG 9 57 CYS 10 58 GLN 11 59 GLN 12 60 CYS 13 61 GLN 14 62 ALA 15 63 GLU 16 64 ALA 17 65 LYS 18 66 CYS 19 67 PRO 20 68 LYS 21 69 LEU 22 70 LEU 23 71 PRO 24 72 CYS 25 73 LEU 26 74 HIS 27 75 THR 28 76 LEU 29 77 CYS 30 78 SER 31 79 GLY 32 80 CYS 33 81 LEU 34 82 GLU 35 83 ALA 36 84 SER 37 85 GLY 38 86 MET 39 87 GLN 40 88 CYS 41 89 PRO 42 90 ILE 43 91 CYS 44 92 GLN 45 93 ALA 46 94 PRO 47 95 TRP 48 96 PRO 49 97 LEU 50 98 GLY 51 99 ALA 52 100 ASP 53 101 THR 54 102 PRO 55 103 ALA 56 104 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-07 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 1BOR "Transcription Factor Pml, A Proto-Oncoprotein, Nmr, 1 Representative Structure At Ph 7.5, 30 C, In The Presence Of Zinc" 100.00 56 100.00 100.00 3.96e-30 PDB 2MWX "The Ring Domain Of Human Promyelocytic Leukemia Protein (pml)" 100.00 56 100.00 100.00 3.96e-30 DBJ BAD92187 "promyelocytic leukemia protein isoform 11 variant [Homo sapiens]" 100.00 571 100.00 100.00 2.87e-29 DBJ BAD92288 "promyelocytic leukemia protein isoform 8 variant [Homo sapiens]" 96.43 372 100.00 100.00 8.75e-29 DBJ BAD92648 "promyelocytic leukemia protein isoform 1 variant [Homo sapiens]" 100.00 862 100.00 100.00 2.26e-29 DBJ BAG10798 "promyelocytic leukemia [synthetic construct]" 100.00 834 100.00 100.00 2.24e-29 DBJ BAG62579 "unnamed protein product [Homo sapiens]" 100.00 405 100.00 100.00 1.62e-28 EMBL CAA44841 "My1 (PML) [Homo sapiens]" 100.00 633 100.00 100.00 1.93e-29 GB AAA60125 "PML-1 protein [Homo sapiens]" 100.00 560 100.00 100.00 1.81e-29 GB AAA60126 "PML-RAR protein [Homo sapiens]" 100.00 797 100.00 100.00 6.29e-29 GB AAA60351 "PML-2 [Homo sapiens]" 100.00 589 100.00 100.00 1.24e-29 GB AAA60352 "putative [Homo sapiens]" 100.00 538 100.00 100.00 1.21e-29 GB AAA60388 "PML-1 [Homo sapiens]" 100.00 860 100.00 100.00 2.04e-29 PIR S42517 "PML protein, splice form 2 - human" 100.00 589 100.00 100.00 1.32e-29 PIR S42518 "PML protein, splice form 3 - human" 100.00 802 100.00 100.00 3.98e-29 PIR S44380 "PML protein, splice form 1 - human" 100.00 860 100.00 100.00 2.04e-29 REF NP_001035899 "protein PML [Macaca mulatta]" 100.00 882 98.21 98.21 1.18e-28 REF NP_001035900 "protein PML [Pan troglodytes]" 100.00 884 100.00 100.00 2.52e-29 REF NP_001266170 "protein PML [Pan paniscus]" 100.00 884 100.00 100.00 2.52e-29 REF NP_001266654 "promyelocytic leukemia [Gorilla gorilla]" 100.00 882 100.00 100.00 2.41e-29 REF NP_001267024 "protein PML [Nomascus leucogenys]" 100.00 882 100.00 100.00 2.66e-29 SP P29590 "RecName: Full=Protein PML; AltName: Full=Promyelocytic leukemia protein; AltName: Full=RING finger protein 71; AltName: Full=Tr" 100.00 882 100.00 100.00 2.44e-29 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_ZN (ZINC ION)" _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . 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_name $entity_1 'recombinant technology' . . . . pGEX4T-1 $entity_ZN 'obtained from a vendor' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-99% 13C; U-99% 15N]' TRIS 25 mM '[U-98% 2H]' 'sodium chloride' 100 mM 'natural abundance' TCEP 0.2 mM 'natural abundance' 'zinc chloride' 1 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-99% 13C; U-99% 15N]' TRIS 25 mM '[U-98% 2H]' 'sodium chloride' 100 mM 'natural abundance' TCEP 0.2 mM 'natural abundance' 'zinc chloride' 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 3.9 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.114 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_Procheck _Saveframe_category software _Name Procheck _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Thornton' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version 1.2009.0721.18 loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'Torsion angles prediction' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_AV600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Uniform NMR System' _Field_strength 600 _Details 'equipped with a cryoprobe' save_ save_AV800 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Uniform NMR System' _Field_strength 800 _Details 'equipped with a cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 save_ save_2D_(HB)CB(CGCD)HD_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCD)HD' _Sample_label $sample_1 save_ save_2D_(HB)CB(CGCDCE)HE_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCDCE)HE' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HCCH-TOCSY' '3D 1H-15N TOCSY' '3D 1H-13C NOESY aromatic' '2D (HB)CB(CGCD)HD' '2D (HB)CB(CGCDCE)HE' '3D H(CCO)NH' '3D C(CO)NH' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_1 _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 49 1 GLU H H 8.852 0.040 1 2 49 1 GLU HA H 4.217 0.040 1 3 49 1 GLU HB2 H 1.930 0.040 2 4 49 1 GLU HB3 H 2.035 0.040 2 5 49 1 GLU HG2 H 2.253 0.040 2 6 49 1 GLU HG3 H 2.253 0.040 2 7 49 1 GLU CA C 57.240 0.400 1 8 49 1 GLU CB C 29.128 0.400 1 9 49 1 GLU CG C 35.702 0.400 1 10 49 1 GLU N N 122.446 0.400 1 11 50 2 GLU H H 8.300 0.040 1 12 50 2 GLU HA H 4.168 0.040 1 13 50 2 GLU HB2 H 1.882 0.040 2 14 50 2 GLU HB3 H 1.882 0.040 2 15 50 2 GLU HG2 H 2.181 0.040 2 16 50 2 GLU HG3 H 2.181 0.040 2 17 50 2 GLU CA C 56.824 0.400 1 18 50 2 GLU CB C 29.718 0.400 1 19 50 2 GLU CG C 35.619 0.400 1 20 50 2 GLU N N 120.583 0.400 1 21 51 3 GLU H H 8.140 0.040 1 22 51 3 GLU HA H 4.124 0.040 1 23 51 3 GLU HB2 H 1.815 0.040 2 24 51 3 GLU HB3 H 1.815 0.040 2 25 51 3 GLU HG2 H 2.103 0.040 2 26 51 3 GLU HG3 H 2.016 0.040 2 27 51 3 GLU CA C 56.362 0.400 1 28 51 3 GLU CB C 29.727 0.400 1 29 51 3 GLU CG C 35.538 0.400 1 30 51 3 GLU N N 121.142 0.400 1 31 52 4 PHE H H 8.106 0.040 1 32 52 4 PHE HA H 4.515 0.040 1 33 52 4 PHE HB2 H 2.976 0.040 2 34 52 4 PHE HB3 H 2.904 0.040 2 35 52 4 PHE HD1 H 7.153 0.040 3 36 52 4 PHE HD2 H 7.153 0.040 3 37 52 4 PHE CA C 57.409 0.400 1 38 52 4 PHE CB C 39.326 0.400 1 39 52 4 PHE CD1 C 131.752 0.400 3 40 52 4 PHE N N 120.500 0.400 1 41 53 5 GLN H H 8.047 0.040 1 42 53 5 GLN HA H 4.212 0.040 1 43 53 5 GLN HB2 H 1.871 0.040 2 44 53 5 GLN HB3 H 1.768 0.040 2 45 53 5 GLN HG2 H 2.137 0.040 2 46 53 5 GLN HG3 H 2.137 0.040 2 47 53 5 GLN HE21 H 7.444 0.040 2 48 53 5 GLN HE22 H 6.774 0.040 2 49 53 5 GLN CA C 55.345 0.400 1 50 53 5 GLN CB C 29.357 0.400 1 51 53 5 GLN CG C 33.420 0.400 1 52 53 5 GLN N N 121.616 0.400 1 53 53 5 GLN NE2 N 112.151 0.400 1 54 54 6 PHE H H 7.956 0.040 1 55 54 6 PHE HA H 4.648 0.040 1 56 54 6 PHE HB2 H 3.097 0.040 2 57 54 6 PHE HB3 H 2.857 0.040 2 58 54 6 PHE HD1 H 7.210 0.040 3 59 54 6 PHE HD2 H 7.210 0.040 3 60 54 6 PHE CA C 56.824 0.400 1 61 54 6 PHE CB C 39.522 0.400 1 62 54 6 PHE CD1 C 131.649 0.400 3 63 54 6 PHE N N 120.217 0.400 1 64 55 7 LEU H H 8.567 0.040 1 65 55 7 LEU HA H 4.386 0.040 1 66 55 7 LEU HB2 H 1.611 0.040 2 67 55 7 LEU HB3 H 1.611 0.040 2 68 55 7 LEU HG H 1.487 0.040 1 69 55 7 LEU HD1 H 0.866 0.040 2 70 55 7 LEU HD2 H 0.866 0.040 2 71 55 7 LEU CA C 54.421 0.400 1 72 55 7 LEU CB C 43.024 0.400 1 73 55 7 LEU CG C 27.036 0.400 1 74 55 7 LEU CD1 C 24.746 0.400 2 75 55 7 LEU CD2 C 23.307 0.400 2 76 55 7 LEU N N 123.391 0.400 1 77 56 8 ARG H H 8.101 0.040 1 78 56 8 ARG HA H 4.569 0.040 1 79 56 8 ARG HB2 H 1.503 0.040 2 80 56 8 ARG HB3 H 1.503 0.040 2 81 56 8 ARG HG2 H 1.338 0.040 2 82 56 8 ARG HG3 H 1.338 0.040 2 83 56 8 ARG HD2 H 3.110 0.040 2 84 56 8 ARG HD3 H 3.032 0.040 2 85 56 8 ARG CA C 54.553 0.400 1 86 56 8 ARG CB C 31.817 0.400 1 87 56 8 ARG CG C 27.283 0.400 1 88 56 8 ARG CD C 43.015 0.400 1 89 56 8 ARG N N 120.442 0.400 1 90 57 9 CYS H H 8.828 0.040 1 91 57 9 CYS HA H 3.953 0.040 1 92 57 9 CYS HB2 H 3.362 0.040 2 93 57 9 CYS HB3 H 2.632 0.040 2 94 57 9 CYS CA C 59.135 0.400 1 95 57 9 CYS CB C 31.290 0.400 1 96 57 9 CYS N N 123.891 0.400 1 97 58 10 GLN H H 9.222 0.040 1 98 58 10 GLN HA H 4.121 0.040 1 99 58 10 GLN HB2 H 2.086 0.040 2 100 58 10 GLN HB3 H 2.086 0.040 2 101 58 10 GLN HG2 H 2.658 0.040 2 102 58 10 GLN HG3 H 2.492 0.040 2 103 58 10 GLN HE21 H 7.627 0.040 2 104 58 10 GLN HE22 H 7.079 0.040 2 105 58 10 GLN CA C 58.528 0.400 1 106 58 10 GLN CB C 29.950 0.400 1 107 58 10 GLN CG C 36.694 0.400 1 108 58 10 GLN N N 128.172 0.400 1 109 58 10 GLN NE2 N 110.577 0.400 1 110 59 11 GLN H H 9.200 0.040 1 111 59 11 GLN HA H 4.589 0.040 1 112 59 11 GLN HB2 H 2.482 0.040 2 113 59 11 GLN HB3 H 1.685 0.040 2 114 59 11 GLN HG2 H 2.347 0.040 2 115 59 11 GLN HG3 H 2.060 0.040 2 116 59 11 GLN HE21 H 7.505 0.040 2 117 59 11 GLN HE22 H 6.728 0.040 2 118 59 11 GLN CA C 57.609 0.400 1 119 59 11 GLN CB C 29.717 0.400 1 120 59 11 GLN CG C 33.729 0.400 1 121 59 11 GLN N N 121.709 0.400 1 122 59 11 GLN NE2 N 111.895 0.400 1 123 60 12 CYS H H 8.566 0.040 1 124 60 12 CYS HA H 4.794 0.040 1 125 60 12 CYS HB2 H 3.188 0.040 2 126 60 12 CYS HB3 H 2.499 0.040 2 127 60 12 CYS CA C 59.458 0.400 1 128 60 12 CYS CB C 32.179 0.400 1 129 60 12 CYS N N 119.482 0.400 1 130 61 13 GLN H H 7.672 0.040 1 131 61 13 GLN HA H 4.153 0.040 1 132 61 13 GLN HB2 H 2.382 0.040 2 133 61 13 GLN HB3 H 2.382 0.040 2 134 61 13 GLN HG2 H 2.256 0.040 2 135 61 13 GLN HG3 H 2.113 0.040 2 136 61 13 GLN HE21 H 7.109 0.040 2 137 61 13 GLN HE22 H 6.500 0.040 2 138 61 13 GLN CA C 57.979 0.400 1 139 61 13 GLN CB C 25.342 0.400 1 140 61 13 GLN CG C 33.651 0.400 1 141 61 13 GLN N N 115.153 0.400 1 142 61 13 GLN NE2 N 112.264 0.400 1 143 62 14 ALA H H 8.728 0.040 1 144 62 14 ALA HA H 4.437 0.040 1 145 62 14 ALA HB H 1.502 0.040 1 146 62 14 ALA CA C 52.064 0.400 1 147 62 14 ALA CB C 20.822 0.400 1 148 62 14 ALA N N 124.669 0.400 1 149 63 15 GLU H H 8.523 0.040 1 150 63 15 GLU HA H 4.037 0.040 1 151 63 15 GLU HB2 H 1.717 0.040 2 152 63 15 GLU HB3 H 1.717 0.040 2 153 63 15 GLU HG2 H 2.100 0.040 2 154 63 15 GLU HG3 H 1.932 0.040 2 155 63 15 GLU CA C 57.332 0.400 1 156 63 15 GLU CB C 29.262 0.400 1 157 63 15 GLU CG C 35.734 0.400 1 158 63 15 GLU N N 119.649 0.400 1 159 64 16 ALA H H 8.581 0.040 1 160 64 16 ALA HA H 4.386 0.040 1 161 64 16 ALA HB H 0.944 0.040 1 162 64 16 ALA CA C 50.354 0.400 1 163 64 16 ALA CB C 18.335 0.400 1 164 64 16 ALA N N 128.762 0.400 1 165 65 17 LYS H H 8.175 0.040 1 166 65 17 LYS HA H 4.081 0.040 1 167 65 17 LYS HB2 H 1.659 0.040 2 168 65 17 LYS HB3 H 1.659 0.040 2 169 65 17 LYS HG2 H 1.272 0.040 2 170 65 17 LYS HG3 H 1.115 0.040 2 171 65 17 LYS HD2 H 1.522 0.040 2 172 65 17 LYS HD3 H 1.522 0.040 2 173 65 17 LYS HE2 H 2.821 0.040 2 174 65 17 LYS HE3 H 2.821 0.040 2 175 65 17 LYS CA C 57.055 0.400 1 176 65 17 LYS CB C 32.306 0.400 1 177 65 17 LYS CG C 24.904 0.400 1 178 65 17 LYS CD C 29.294 0.400 1 179 65 17 LYS CE C 41.773 0.400 1 180 65 17 LYS N N 122.223 0.400 1 181 66 18 CYS H H 8.790 0.040 1 182 66 18 CYS HA H 4.692 0.040 1 183 66 18 CYS HB2 H 3.175 0.040 2 184 66 18 CYS HB3 H 2.969 0.040 2 185 66 18 CYS CA C 53.727 0.400 1 186 66 18 CYS N N 117.296 0.400 1 187 67 19 PRO HA H 4.397 0.040 1 188 67 19 PRO HB2 H 2.158 0.040 2 189 67 19 PRO HB3 H 2.158 0.040 2 190 67 19 PRO HG2 H 1.921 0.040 2 191 67 19 PRO HG3 H 1.845 0.040 2 192 67 19 PRO HD2 H 3.457 0.040 2 193 67 19 PRO HD3 H 3.457 0.040 2 194 67 19 PRO CA C 62.829 0.400 1 195 67 19 PRO CB C 31.785 0.400 1 196 67 19 PRO CG C 27.119 0.400 1 197 67 19 PRO CD C 50.449 0.400 1 198 68 20 LYS H H 8.662 0.040 1 199 68 20 LYS HA H 4.285 0.040 1 200 68 20 LYS HB2 H 1.606 0.040 2 201 68 20 LYS HB3 H 1.606 0.040 2 202 68 20 LYS HG2 H 1.266 0.040 2 203 68 20 LYS HG3 H 1.266 0.040 2 204 68 20 LYS HD2 H 1.499 0.040 2 205 68 20 LYS HD3 H 1.499 0.040 2 206 68 20 LYS HE2 H 2.839 0.040 2 207 68 20 LYS HE3 H 2.839 0.040 2 208 68 20 LYS CA C 54.929 0.400 1 209 68 20 LYS CB C 33.327 0.400 1 210 68 20 LYS CG C 24.488 0.400 1 211 68 20 LYS CD C 28.620 0.400 1 212 68 20 LYS CE C 42.070 0.400 1 213 68 20 LYS N N 121.724 0.400 1 214 69 21 LEU H H 8.320 0.040 1 215 69 21 LEU HA H 4.474 0.040 1 216 69 21 LEU HB2 H 1.625 0.040 2 217 69 21 LEU HB3 H 1.625 0.040 2 218 69 21 LEU HG H 1.362 0.040 1 219 69 21 LEU HD1 H 0.765 0.040 2 220 69 21 LEU HD2 H 0.765 0.040 2 221 69 21 LEU CA C 54.454 0.400 1 222 69 21 LEU CB C 41.720 0.400 1 223 69 21 LEU CG C 26.817 0.400 1 224 69 21 LEU CD1 C 24.603 0.400 2 225 69 21 LEU CD2 C 22.398 0.400 2 226 69 21 LEU N N 125.851 0.400 1 227 70 22 LEU H H 8.677 0.040 1 228 70 22 LEU HA H 4.648 0.040 1 229 70 22 LEU HB2 H 2.060 0.040 2 230 70 22 LEU HB3 H 2.060 0.040 2 231 70 22 LEU HG H 1.725 0.040 1 232 70 22 LEU HD1 H 0.918 0.040 2 233 70 22 LEU HD2 H 0.603 0.040 2 234 70 22 LEU CA C 53.127 0.400 1 235 70 22 LEU CB C 42.832 0.400 1 236 70 22 LEU CG C 27.429 0.400 1 237 70 22 LEU CD1 C 25.244 0.400 2 238 70 22 LEU CD2 C 22.105 0.400 2 239 70 22 LEU N N 128.488 0.400 1 240 71 23 PRO HA H 4.276 0.040 1 241 71 23 PRO HB2 H 2.338 0.040 2 242 71 23 PRO HB3 H 2.338 0.040 2 243 71 23 PRO HG2 H 2.106 0.040 2 244 71 23 PRO HG3 H 2.106 0.040 2 245 71 23 PRO HD2 H 3.787 0.040 2 246 71 23 PRO HD3 H 3.787 0.040 2 247 71 23 PRO CA C 64.790 0.400 1 248 71 23 PRO CB C 31.460 0.400 1 249 71 23 PRO CG C 27.697 0.400 1 250 71 23 PRO CD C 50.276 0.400 1 251 72 24 CYS H H 7.204 0.040 1 252 72 24 CYS HA H 4.274 0.040 1 253 72 24 CYS HB2 H 2.856 0.040 2 254 72 24 CYS HB3 H 2.652 0.040 2 255 72 24 CYS CA C 57.194 0.400 1 256 72 24 CYS CB C 31.085 0.400 1 257 72 24 CYS N N 112.135 0.400 1 258 73 25 LEU H H 8.043 0.040 1 259 73 25 LEU HA H 3.868 0.040 1 260 73 25 LEU HB2 H 1.974 0.040 2 261 73 25 LEU HB3 H 1.974 0.040 2 262 73 25 LEU HG H 1.533 0.040 1 263 73 25 LEU HD1 H 1.350 0.040 2 264 73 25 LEU HD2 H 0.791 0.040 2 265 73 25 LEU CA C 56.500 0.400 1 266 73 25 LEU CB C 37.671 0.400 1 267 73 25 LEU CG C 26.444 0.400 1 268 73 25 LEU CD1 C 24.769 0.400 2 269 73 25 LEU CD2 C 22.555 0.400 2 270 73 25 LEU N N 114.341 0.400 1 271 74 26 HIS H H 7.831 0.040 1 272 74 26 HIS HA H 4.990 0.040 1 273 74 26 HIS HB2 H 3.280 0.040 2 274 74 26 HIS HB3 H 2.719 0.040 2 275 74 26 HIS HD2 H 7.337 0.040 1 276 74 26 HIS HE1 H 7.836 0.040 1 277 74 26 HIS CA C 58.672 0.400 1 278 74 26 HIS CB C 31.354 0.400 1 279 74 26 HIS CD2 C 118.767 0.400 1 280 74 26 HIS CE1 C 138.125 0.400 1 281 74 26 HIS N N 120.386 0.400 1 282 75 27 THR H H 8.889 0.040 1 283 75 27 THR HA H 4.730 0.040 1 284 75 27 THR HB H 3.950 0.040 1 285 75 27 THR HG2 H 0.939 0.040 1 286 75 27 THR CA C 62.185 0.400 1 287 75 27 THR CB C 69.640 0.400 1 288 75 27 THR CG2 C 21.733 0.400 1 289 75 27 THR N N 118.963 0.400 1 290 76 28 LEU H H 8.767 0.040 1 291 76 28 LEU HA H 5.933 0.040 1 292 76 28 LEU HB2 H 1.824 0.040 2 293 76 28 LEU HB3 H 1.600 0.040 2 294 76 28 LEU HG H 1.687 0.040 1 295 76 28 LEU HD1 H 1.021 0.040 2 296 76 28 LEU HD2 H 0.969 0.040 2 297 76 28 LEU CA C 51.509 0.400 1 298 76 28 LEU CB C 46.194 0.400 1 299 76 28 LEU CG C 28.446 0.400 1 300 76 28 LEU CD1 C 26.402 0.400 2 301 76 28 LEU CD2 C 24.643 0.400 2 302 76 28 LEU N N 128.330 0.400 1 303 77 29 CYS H H 9.510 0.040 1 304 77 29 CYS HA H 4.732 0.040 1 305 77 29 CYS HB2 H 3.546 0.040 2 306 77 29 CYS HB3 H 2.806 0.040 2 307 77 29 CYS CA C 56.870 0.400 1 308 77 29 CYS CB C 31.698 0.400 1 309 77 29 CYS N N 119.360 0.400 1 310 78 30 SER H H 8.593 0.040 1 311 78 30 SER HA H 4.037 0.040 1 312 78 30 SER HB2 H 3.934 0.040 2 313 78 30 SER HB3 H 3.934 0.040 2 314 78 30 SER CA C 61.756 0.400 1 315 78 30 SER CB C 62.254 0.400 1 316 78 30 SER N N 114.841 0.400 1 317 79 31 GLY H H 8.391 0.040 1 318 79 31 GLY HA2 H 3.993 0.040 2 319 79 31 GLY HA3 H 3.852 0.040 2 320 79 31 GLY CA C 46.777 0.400 1 321 79 31 GLY N N 111.904 0.400 1 322 80 32 CYS H H 9.039 0.040 1 323 80 32 CYS HA H 3.954 0.040 1 324 80 32 CYS HB2 H 2.949 0.040 2 325 80 32 CYS HB3 H 2.684 0.040 2 326 80 32 CYS CA C 65.189 0.400 1 327 80 32 CYS CB C 28.846 0.400 1 328 80 32 CYS N N 126.807 0.400 1 329 81 33 LEU H H 8.109 0.040 1 330 81 33 LEU HA H 4.132 0.040 1 331 81 33 LEU HB2 H 1.749 0.040 2 332 81 33 LEU HB3 H 1.532 0.040 2 333 81 33 LEU HG H 1.573 0.040 1 334 81 33 LEU HD2 H 0.702 0.040 2 335 81 33 LEU CA C 57.443 0.400 1 336 81 33 LEU CB C 41.782 0.400 1 337 81 33 LEU CG C 26.846 0.400 1 338 81 33 LEU CD2 C 24.538 0.400 2 339 81 33 LEU N N 120.440 0.400 1 340 82 34 GLU H H 8.432 0.040 1 341 82 34 GLU HA H 4.037 0.040 1 342 82 34 GLU HB2 H 2.150 0.040 2 343 82 34 GLU HB3 H 2.081 0.040 2 344 82 34 GLU HG2 H 2.409 0.040 2 345 82 34 GLU HG3 H 2.272 0.040 2 346 82 34 GLU CA C 59.319 0.400 1 347 82 34 GLU CB C 28.927 0.400 1 348 82 34 GLU CG C 35.797 0.400 1 349 82 34 GLU N N 120.149 0.400 1 350 83 35 ALA H H 7.715 0.040 1 351 83 35 ALA HA H 4.299 0.040 1 352 83 35 ALA HB H 1.480 0.040 1 353 83 35 ALA CA C 53.543 0.400 1 354 83 35 ALA CB C 18.334 0.400 1 355 83 35 ALA N N 120.334 0.400 1 356 84 36 SER H H 7.570 0.040 1 357 84 36 SER HA H 4.494 0.040 1 358 84 36 SER HB2 H 4.132 0.040 2 359 84 36 SER HB3 H 4.132 0.040 2 360 84 36 SER CA C 58.210 0.400 1 361 84 36 SER CB C 63.837 0.400 1 362 84 36 SER N N 112.368 0.400 1 363 85 37 GLY H H 7.955 0.040 1 364 85 37 GLY HA2 H 3.985 0.040 2 365 85 37 GLY HA3 H 3.862 0.040 2 366 85 37 GLY CA C 46.841 0.400 1 367 85 37 GLY N N 110.612 0.400 1 368 86 38 MET H H 8.489 0.040 1 369 86 38 MET HA H 3.804 0.040 1 370 86 38 MET HB2 H 2.124 0.040 2 371 86 38 MET HB3 H 2.124 0.040 2 372 86 38 MET HG2 H 2.520 0.040 2 373 86 38 MET HG3 H 2.294 0.040 2 374 86 38 MET CA C 55.160 0.400 1 375 86 38 MET CB C 28.494 0.400 1 376 86 38 MET CG C 32.087 0.400 1 377 86 38 MET N N 113.856 0.400 1 378 87 39 GLN H H 7.188 0.040 1 379 87 39 GLN HA H 4.449 0.040 1 380 87 39 GLN HB2 H 1.813 0.040 2 381 87 39 GLN HB3 H 1.645 0.040 2 382 87 39 GLN HG2 H 2.071 0.040 2 383 87 39 GLN HG3 H 2.071 0.040 2 384 87 39 GLN HE21 H 7.474 0.040 2 385 87 39 GLN HE22 H 6.727 0.040 2 386 87 39 GLN CA C 53.404 0.400 1 387 87 39 GLN CB C 30.964 0.400 1 388 87 39 GLN CG C 33.348 0.400 1 389 87 39 GLN N N 116.394 0.400 1 390 87 39 GLN NE2 N 109.030 0.400 1 391 88 40 CYS H H 8.616 0.040 1 392 88 40 CYS HA H 4.300 0.040 1 393 88 40 CYS HB2 H 3.028 0.040 2 394 88 40 CYS HB3 H 3.028 0.040 2 395 88 40 CYS CA C 57.101 0.400 1 396 88 40 CYS CB C 31.117 0.400 1 397 88 40 CYS N N 124.484 0.400 1 398 89 41 PRO HA H 4.509 0.040 1 399 89 41 PRO HB2 H 2.290 0.040 2 400 89 41 PRO HB3 H 1.952 0.040 2 401 89 41 PRO HG2 H 1.733 0.040 2 402 89 41 PRO HG3 H 1.733 0.040 2 403 89 41 PRO HD2 H 3.989 0.040 2 404 89 41 PRO HD3 H 3.989 0.040 2 405 89 41 PRO CA C 63.715 0.400 1 406 89 41 PRO CB C 31.717 0.400 1 407 89 41 PRO CG C 26.928 0.400 1 408 89 41 PRO CD C 50.703 0.400 1 409 90 42 ILE H H 8.908 0.040 1 410 90 42 ILE HA H 3.783 0.040 1 411 90 42 ILE HB H 1.109 0.040 1 412 90 42 ILE HG12 H 1.005 0.040 2 413 90 42 ILE HG13 H 1.005 0.040 2 414 90 42 ILE HG2 H 0.318 0.040 1 415 90 42 ILE HD1 H 0.386 0.040 1 416 90 42 ILE CA C 62.878 0.400 1 417 90 42 ILE CB C 37.483 0.400 1 418 90 42 ILE CG1 C 27.538 0.400 1 419 90 42 ILE CG2 C 16.318 0.400 1 420 90 42 ILE CD1 C 12.097 0.400 1 421 90 42 ILE N N 123.484 0.400 1 422 91 43 CYS H H 8.587 0.040 1 423 91 43 CYS HA H 4.517 0.040 1 424 91 43 CYS HB2 H 3.068 0.040 2 425 91 43 CYS HB3 H 2.855 0.040 2 426 91 43 CYS CA C 60.891 0.400 1 427 91 43 CYS CB C 31.244 0.400 1 428 91 43 CYS N N 120.890 0.400 1 429 92 44 GLN H H 7.787 0.040 1 430 92 44 GLN HA H 4.132 0.040 1 431 92 44 GLN HB2 H 2.159 0.040 2 432 92 44 GLN HB3 H 2.159 0.040 2 433 92 44 GLN HG2 H 2.251 0.040 2 434 92 44 GLN HG3 H 2.251 0.040 2 435 92 44 GLN HE21 H 7.322 0.040 2 436 92 44 GLN HE22 H 6.622 0.040 2 437 92 44 GLN CA C 56.824 0.400 1 438 92 44 GLN CB C 27.216 0.400 1 439 92 44 GLN CG C 34.023 0.400 1 440 92 44 GLN N N 116.563 0.400 1 441 92 44 GLN NE2 N 111.936 0.400 1 442 93 45 ALA H H 8.031 0.040 1 443 93 45 ALA HA H 4.561 0.040 1 444 93 45 ALA HB H 1.372 0.040 1 445 93 45 ALA CA C 50.862 0.400 1 446 93 45 ALA CB C 18.415 0.400 1 447 93 45 ALA N N 125.273 0.400 1 448 94 46 PRO HA H 4.538 0.040 1 449 94 46 PRO HB2 H 2.181 0.040 2 450 94 46 PRO HB3 H 2.181 0.040 2 451 94 46 PRO HG2 H 1.928 0.040 2 452 94 46 PRO HG3 H 1.928 0.040 2 453 94 46 PRO HD2 H 3.576 0.040 2 454 94 46 PRO HD3 H 3.576 0.040 2 455 94 46 PRO CA C 62.513 0.400 1 456 94 46 PRO CB C 31.684 0.400 1 457 94 46 PRO CG C 27.087 0.400 1 458 94 46 PRO CD C 50.398 0.400 1 459 95 47 TRP H H 8.012 0.040 1 460 95 47 TRP HA H 5.042 0.040 1 461 95 47 TRP HB2 H 3.253 0.040 2 462 95 47 TRP HB3 H 3.144 0.040 2 463 95 47 TRP HD1 H 7.254 0.040 1 464 95 47 TRP HE1 H 10.021 0.040 1 465 95 47 TRP CA C 54.005 0.400 1 466 95 47 TRP CB C 28.846 0.400 1 467 95 47 TRP CD1 C 129.853 0.400 1 468 95 47 TRP N N 121.986 0.400 1 469 95 47 TRP NE1 N 128.963 0.400 1 470 96 48 PRO HA H 4.49 0.040 1 471 96 48 PRO HB2 H 2.247 0.040 2 472 96 48 PRO HB3 H 1.931 0.040 2 473 96 48 PRO HG2 H 1.747 0.040 2 474 96 48 PRO HG3 H 1.747 0.040 2 475 96 48 PRO HD2 H 3.461 0.040 2 476 96 48 PRO HD3 H 3.461 0.040 2 477 96 48 PRO CA C 62.900 0.400 1 478 96 48 PRO CB C 31.550 0.400 1 479 96 48 PRO CG C 24.487 0.400 1 480 96 48 PRO CD C 49.936 0.400 1 481 97 49 LEU H H 8.224 0.400 1 482 97 49 LEU HA H 4.299 0.040 1 483 97 49 LEU HB2 H 1.555 0.040 2 484 97 49 LEU HB3 H 1.555 0.040 2 485 97 49 LEU HG H 1.612 0.040 1 486 97 49 LEU HD1 H 0.914 0.040 2 487 97 49 LEU HD2 H 0.867 0.040 2 488 97 49 LEU CA C 55.206 0.400 1 489 97 49 LEU CB C 42.046 0.400 1 490 97 49 LEU CG C 26.879 0.400 1 491 97 49 LEU CD1 C 24.652 0.400 2 492 97 49 LEU CD2 C 23.446 0.400 2 493 97 49 LEU N N 122.075 0.400 1 494 98 50 GLY H H 8.444 0.040 1 495 98 50 GLY HA2 H 3.984 0.040 2 496 98 50 GLY HA3 H 3.906 0.040 2 497 98 50 GLY CA C 45.085 0.400 1 498 98 50 GLY N N 110.020 0.400 1 499 99 51 ALA H H 8.176 0.040 1 500 99 51 ALA HA H 4.299 0.040 1 501 99 51 ALA HB H 1.351 0.040 1 502 99 51 ALA CA C 52.249 0.400 1 503 99 51 ALA CB C 18.936 0.400 1 504 99 51 ALA N N 123.511 0.400 1 505 100 52 ASP H H 8.383 0.040 1 506 100 52 ASP HA H 4.561 0.040 1 507 100 52 ASP HB2 H 2.581 0.040 2 508 100 52 ASP HB3 H 2.581 0.040 2 509 100 52 ASP CA C 53.912 0.400 1 510 100 52 ASP CB C 40.580 0.400 1 511 100 52 ASP N N 119.098 0.400 1 512 101 53 THR H H 8.017 0.040 1 513 101 53 THR HA H 4.517 0.040 1 514 101 53 THR HB H 4.090 0.040 1 515 101 53 THR HG2 H 1.190 0.040 1 516 101 53 THR CA C 59.551 0.400 1 517 101 53 THR CB C 69.589 0.400 1 518 101 53 THR CG2 C 21.033 0.400 1 519 101 53 THR N N 116.696 0.400 1 520 102 54 PRO HA H 4.336 0.040 1 521 102 54 PRO HB2 H 2.258 0.040 2 522 102 54 PRO HB3 H 2.258 0.040 2 523 102 54 PRO HG2 H 1.941 0.040 2 524 102 54 PRO HG3 H 1.941 0.040 2 525 102 54 PRO HD2 H 3.796 0.040 2 526 102 54 PRO HD3 H 3.796 0.040 2 527 102 54 PRO CA C 62.884 0.400 1 528 102 54 PRO CB C 31.767 0.400 1 529 102 54 PRO CG C 27.092 0.400 1 530 102 54 PRO CD C 50.739 0.400 1 531 103 55 ALA H H 8.333 0.040 1 532 103 55 ALA HA H 4.285 0.040 1 533 103 55 ALA HB H 1.347 0.040 1 534 103 55 ALA CA C 52.017 0.400 1 535 103 55 ALA CB C 18.974 0.400 1 536 103 55 ALA N N 125.184 0.400 1 537 104 56 LEU H H 7.791 0.040 1 538 104 56 LEU HA H 4.124 0.040 1 539 104 56 LEU HB2 H 1.541 0.040 2 540 104 56 LEU HB3 H 1.541 0.040 2 541 104 56 LEU HG H 1.557 0.040 1 542 104 56 LEU HD1 H 0.866 0.040 2 543 104 56 LEU HD2 H 0.824 0.040 2 544 104 56 LEU CA C 56.362 0.400 1 545 104 56 LEU CB C 43.177 0.400 1 546 104 56 LEU CG C 27.013 0.400 1 547 104 56 LEU CD1 C 24.875 0.400 2 548 104 56 LEU CD2 C 23.421 0.400 2 549 104 56 LEU N N 127.505 0.400 1 stop_ save_