data_18514 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of CXC domain of MSL2 ; _BMRB_accession_number 18514 _BMRB_flat_file_name bmr18514.str _Entry_type original _Submission_date 2012-06-09 _Accession_date 2012-06-09 _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 Feng Yingang . . 2 Ye Keqiong . . 3 Zheng Shanduo . . 4 Wang Jia . . 5 Wang Jinfeng . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 291 "13C chemical shifts" 207 "15N chemical shifts" 50 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-10-15 original author . stop_ _Original_release_date 2012-10-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure of MSL2 CXC Domain Reveals an Unusual Zn(3)Cys(9) Cluster and Similarity to Pre-SET Domains of Histone Lysine Methyltransferases' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23029009 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zheng Shanduo . . 2 Wang Jia . . 3 Feng Yingang . . 4 Wang Jinfeng . . 5 Ye Keqiong . . stop_ _Journal_abbreviation 'PLoS One' _Journal_volume 7 _Journal_issue 9 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e45437 _Page_last e45437 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name MSL2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label MSL2 $MSL2 'ZINC ION_1' $entity_ZN 'ZINC ION_2' $entity_ZN 'ZINC ION_3' $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_MSL2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 5652.509 _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 52 _Mol_residue_sequence ; SPPKPKCRCGISGSSNTLTT CRNSRCPCYKSYNSCAGCHC VGCKNPHKEDYV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 8 SER 2 9 PRO 3 10 PRO 4 11 LYS 5 12 PRO 6 13 LYS 7 14 CYS 8 15 ARG 9 16 CYS 10 17 GLY 11 18 ILE 12 19 SER 13 20 GLY 14 21 SER 15 22 SER 16 23 ASN 17 24 THR 18 25 LEU 19 26 THR 20 27 THR 21 28 CYS 22 29 ARG 23 30 ASN 24 31 SER 25 32 ARG 26 33 CYS 27 34 PRO 28 35 CYS 29 36 TYR 30 37 LYS 31 38 SER 32 39 TYR 33 40 ASN 34 41 SER 35 42 CYS 36 43 ALA 37 44 GLY 38 45 CYS 39 46 HIS 40 47 CYS 41 48 VAL 42 49 GLY 43 50 CYS 44 51 LYS 45 52 ASN 46 53 PRO 47 54 HIS 48 55 LYS 49 56 GLU 50 57 ASP 51 58 TYR 52 59 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-22 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2LUA "Solution Structure Of Cxc Domain Of Msl2" 100.00 52 100.00 100.00 2.80e-27 PDB 4RKG "Structure Of The Msl2 Cxc Domain Bound With A Non-specific (gc)6 Dna" 100.00 52 100.00 100.00 2.80e-27 PDB 4RKH "Structure Of The Msl2 Cxc Domain Bound With A Specific Mre Sequence" 100.00 52 100.00 100.00 2.80e-27 EMBL CAA61529 "MSL-2 [Drosophila melanogaster]" 98.08 773 98.04 98.04 1.98e-27 EMBL CAA88358 "male-specific lethal 2 [Drosophila melanogaster]" 98.08 769 98.04 98.04 2.23e-27 GB AAA75573 "RING finger protein [Drosophila melanogaster]" 98.08 773 98.04 98.04 2.45e-27 GB AAF51104 "male-specific lethal 2, isoform A [Drosophila melanogaster]" 98.08 773 98.04 98.04 2.04e-27 GB AAM75019 "GH22488p [Drosophila melanogaster]" 98.08 773 98.04 98.04 2.04e-27 GB AAN10368 "male-specific lethal 2, isoform B [Drosophila melanogaster]" 98.08 773 98.04 98.04 2.04e-27 GB ABU96715 "male-specific lethal 2 [Drosophila melanogaster]" 98.08 773 98.04 98.04 2.04e-27 REF NP_523467 "male-specific lethal 2, isoform A [Drosophila melanogaster]" 98.08 773 98.04 98.04 2.04e-27 REF NP_722907 "male-specific lethal 2, isoform B [Drosophila melanogaster]" 98.08 773 98.04 98.04 2.04e-27 REF XP_001968565 "GG24438 [Drosophila erecta]" 98.08 780 98.04 98.04 9.85e-27 REF XP_002045315 "GM11132 [Drosophila sechellia]" 98.08 775 98.04 98.04 3.80e-27 REF XP_002077563 "GD15895 [Drosophila simulans]" 98.08 228 98.04 98.04 2.83e-27 SP P50534 "RecName: Full=E3 ubiquitin-protein ligase msl-2; AltName: Full=Protein male-specific lethal-2" 98.08 773 98.04 98.04 2.04e-27 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'ZINC ION' _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic no _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 'not present' _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 $MSL2 'Fruit fly' 7227 Eukaryota Metazoa Drosophila melanogaster 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 $MSL2 'recombinant technology' . Escherichia coli . pET28a 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $MSL2 . mM 0.5 1.5 '[U-13C; U-15N]' 'potassium phosphate' 50 mM . . 'natural abundance' DSS 0.01 % . . 'natural abundance' D2O 10 % . . [U-2H] H2O 90 % . . [U-2H] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MSL2 1 mM 'natural abundance' $entity_ZN 3 mM Cd113 'potassium phosphate' 50 mM 'natural abundance' DSS 0.01 % 'natural abundance' D2O 10 % [U-2H] H2O 90 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_Felix _Saveframe_category software _Name FELIX _Version . loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 400 _Details . 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_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_CCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_1D_Cd113_14 _Saveframe_category NMR_applied_experiment _Experiment_name '1D Cd113' _Sample_label $sample_2 save_ save_2D_1H-113Cd_HSQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-113Cd HSQC' _Sample_label $sample_2 save_ save_2D_1H-113Cd_HMQC-TOCSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-113Cd HMQC-TOCSY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 . M pH 6 . 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_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D C(CO)NH' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D 1H-15N TOCSY' '3D CCH-TOCSY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name MSL2 _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 8 1 SER HA H 4.4140 0.02 1 2 8 1 SER CA C 62.7000 0.3 1 3 9 2 PRO HA H 4.7830 0.02 1 4 9 2 PRO HB2 H 2.4180 0.02 2 5 9 2 PRO HB3 H 1.8850 0.02 2 6 9 2 PRO HG2 H 2.0280 0.02 2 7 9 2 PRO HG3 H 2.0710 0.02 2 8 9 2 PRO HD2 H 3.6300 0.02 2 9 9 2 PRO HD3 H 3.7830 0.02 2 10 9 2 PRO CA C 61.8070 0.3 1 11 9 2 PRO CB C 30.7910 0.3 1 12 9 2 PRO CG C 27.2000 0.3 1 13 9 2 PRO CD C 50.6400 0.3 1 14 10 3 PRO HA H 4.4030 0.02 1 15 10 3 PRO HB2 H 2.2770 0.02 2 16 10 3 PRO HB3 H 1.8350 0.02 2 17 10 3 PRO HG2 H 2.0100 0.02 2 18 10 3 PRO HG3 H 2.0110 0.02 2 19 10 3 PRO HD2 H 3.6210 0.02 2 20 10 3 PRO HD3 H 3.8130 0.02 2 21 10 3 PRO CA C 62.7340 0.3 1 22 10 3 PRO CB C 31.8880 0.3 1 23 10 3 PRO CG C 27.6000 0.3 1 24 10 3 PRO CD C 50.4600 0.3 1 25 11 4 LYS H H 8.3800 0.02 1 26 11 4 LYS HA H 4.5150 0.02 1 27 11 4 LYS HB2 H 1.7810 0.02 2 28 11 4 LYS HB3 H 1.7170 0.02 2 29 11 4 LYS HG2 H 1.4340 0.02 2 30 11 4 LYS HG3 H 1.5610 0.02 2 31 11 4 LYS HD2 H 1.7000 0.02 2 32 11 4 LYS HD3 H 1.7000 0.02 2 33 11 4 LYS HE2 H 3.0100 0.02 2 34 11 4 LYS HE3 H 3.0100 0.02 2 35 11 4 LYS C C 173.2720 0.3 1 36 11 4 LYS CA C 54.2810 0.3 1 37 11 4 LYS CB C 31.9200 0.3 1 38 11 4 LYS CG C 23.5870 0.3 1 39 11 4 LYS CD C 29.3000 0.3 1 40 11 4 LYS CE C 42.1100 0.3 1 41 11 4 LYS N N 124.3070 0.2 1 42 12 5 PRO HA H 4.4360 0.02 1 43 12 5 PRO HB2 H 2.2090 0.02 2 44 12 5 PRO HB3 H 1.9560 0.02 2 45 12 5 PRO HG2 H 1.8700 0.02 2 46 12 5 PRO HG3 H 1.8760 0.02 2 47 12 5 PRO HD2 H 3.8200 0.02 2 48 12 5 PRO HD3 H 3.5360 0.02 2 49 12 5 PRO C C 175.537 0.3 1 50 12 5 PRO CA C 62.7930 0.3 1 51 12 5 PRO CB C 32.0820 0.3 1 52 12 5 PRO CG C 27.6000 0.3 1 53 12 5 PRO CD C 50.8000 0.3 1 54 13 6 LYS H H 8.0640 0.02 1 55 13 6 LYS HA H 5.1470 0.02 1 56 13 6 LYS HB2 H 1.7000 0.02 2 57 13 6 LYS HB3 H 1.6830 0.02 2 58 13 6 LYS HG2 H 1.4620 0.02 2 59 13 6 LYS HG3 H 1.3170 0.02 2 60 13 6 LYS HD2 H 1.5930 0.02 2 61 13 6 LYS HD3 H 1.5930 0.02 2 62 13 6 LYS HE2 H 2.9770 0.02 2 63 13 6 LYS HE3 H 2.9770 0.02 2 64 13 6 LYS C C 173.4080 0.3 1 65 13 6 LYS CA C 54.4570 0.3 1 66 13 6 LYS CB C 34.8410 0.3 1 67 13 6 LYS CG C 24.6610 0.3 1 68 13 6 LYS CD C 28.9800 0.3 1 69 13 6 LYS CE C 42.1820 0.3 1 70 13 6 LYS N N 118.8510 0.2 1 71 14 7 CYS H H 9.9430 0.02 1 72 14 7 CYS HA H 5.2280 0.02 1 73 14 7 CYS HB2 H 3.4580 0.02 2 74 14 7 CYS HB3 H 3.7310 0.02 2 75 14 7 CYS C C 173.4080 0.3 1 76 14 7 CYS CA C 56.5920 0.3 1 77 14 7 CYS CB C 34.8610 0.3 1 78 14 7 CYS N N 127.3850 0.2 1 79 15 8 ARG H H 8.8350 0.02 1 80 15 8 ARG HA H 4.3460 0.02 1 81 15 8 ARG HB2 H 2.0600 0.02 2 82 15 8 ARG HB3 H 1.6660 0.02 2 83 15 8 ARG HG2 H 1.6000 0.02 2 84 15 8 ARG HG3 H 1.6000 0.02 2 85 15 8 ARG HD2 H 3.2220 0.02 2 86 15 8 ARG HD3 H 3.2220 0.02 2 87 15 8 ARG C C 175.8080 0.3 1 88 15 8 ARG CA C 54.3710 0.3 1 89 15 8 ARG CB C 30.7310 0.3 1 90 15 8 ARG CG C 27.5580 0.3 1 91 15 8 ARG CD C 43.4390 0.3 1 92 15 8 ARG N N 117.9400 0.2 1 93 16 9 CYS H H 7.4330 0.02 1 94 16 9 CYS HA H 4.0240 0.02 1 95 16 9 CYS HB2 H 3.1200 0.02 2 96 16 9 CYS HB3 H 3.1200 0.02 2 97 16 9 CYS C C 174.3600 0.3 1 98 16 9 CYS CA C 60.2390 0.3 1 99 16 9 CYS CB C 32.4510 0.3 1 100 16 9 CYS N N 122.3230 0.2 1 101 17 10 GLY H H 8.7880 0.02 1 102 17 10 GLY HA2 H 4.5280 0.02 2 103 17 10 GLY HA3 H 3.7400 0.02 2 104 17 10 GLY C C 174.5180 0.3 1 105 17 10 GLY CA C 45.5600 0.3 1 106 17 10 GLY N N 108.0650 0.2 1 107 18 11 ILE H H 7.5570 0.02 1 108 18 11 ILE HA H 3.9770 0.02 1 109 18 11 ILE HB H 1.9520 0.02 1 110 18 11 ILE HG12 H 1.2410 0.02 2 111 18 11 ILE HG13 H 1.5310 0.02 2 112 18 11 ILE HG2 H 0.9660 0.02 1 113 18 11 ILE HD1 H 0.9330 0.02 1 114 18 11 ILE C C 173.8200 0.3 1 115 18 11 ILE CA C 63.5900 0.3 1 116 18 11 ILE CB C 38.7240 0.3 1 117 18 11 ILE CG1 C 28.2000 0.3 1 118 18 11 ILE CG2 C 17.3020 0.3 1 119 18 11 ILE CD1 C 13.7400 0.3 1 120 18 11 ILE N N 118.9900 0.2 1 121 19 12 SER H H 8.4180 0.02 1 122 19 12 SER HA H 4.5100 0.02 1 123 19 12 SER HB2 H 3.9300 0.02 2 124 19 12 SER HB3 H 3.9300 0.02 2 125 19 12 SER C C 172.9480 0.3 1 126 19 12 SER CA C 58.2000 0.3 1 127 19 12 SER CB C 63.8000 0.3 1 128 19 12 SER N N 116.1280 0.2 1 129 20 13 GLY H H 8.2430 0.02 1 130 20 13 GLY HA2 H 4.1990 0.02 2 131 20 13 GLY HA3 H 3.8680 0.02 2 132 20 13 GLY C C 172.9480 0.3 1 133 20 13 GLY CA C 45.3980 0.3 1 134 20 13 GLY N N 110.9840 0.2 1 135 21 14 SER H H 8.2500 0.02 1 136 21 14 SER HA H 4.5350 0.02 1 137 21 14 SER HB2 H 3.9120 0.02 2 138 21 14 SER HB3 H 3.7800 0.02 2 139 21 14 SER C C 175.3760 0.3 1 140 21 14 SER CA C 57.9300 0.3 1 141 21 14 SER CB C 64.0800 0.3 1 142 21 14 SER N N 114.9510 0.2 1 143 22 15 SER H H 8.4270 0.02 1 144 22 15 SER HA H 4.4490 0.02 1 145 22 15 SER HB2 H 3.8790 0.02 2 146 22 15 SER HB3 H 3.8790 0.02 2 147 22 15 SER C C 174.8630 0.3 1 148 22 15 SER CA C 57.7670 0.3 1 149 22 15 SER CB C 63.5980 0.3 1 150 22 15 SER N N 118.3340 0.2 1 151 23 16 ASN H H 8.4530 0.02 1 152 23 16 ASN HA H 4.8100 0.02 1 153 23 16 ASN HB2 H 2.9370 0.02 2 154 23 16 ASN HB3 H 2.7880 0.02 2 155 23 16 ASN HD21 H 6.9630 0.02 2 156 23 16 ASN HD22 H 7.6340 0.02 2 157 23 16 ASN C C 175.3640 0.3 1 158 23 16 ASN CA C 53.1740 0.3 1 159 23 16 ASN CB C 38.4670 0.3 1 160 23 16 ASN N N 120.7840 0.2 1 161 23 16 ASN ND2 N 112.2530 0.2 1 162 24 17 THR H H 8.4170 0.02 1 163 24 17 THR HA H 4.3460 0.02 1 164 24 17 THR HB H 4.2290 0.02 1 165 24 17 THR HG2 H 1.2360 0.02 1 166 24 17 THR C C 173.4280 0.3 1 167 24 17 THR CA C 62.1260 0.3 1 168 24 17 THR CB C 68.7770 0.3 1 169 24 17 THR CG2 C 21.7790 0.3 1 170 24 17 THR N N 115.6600 0.2 1 171 25 18 LEU H H 8.2180 0.02 1 172 25 18 LEU HA H 4.2940 0.02 1 173 25 18 LEU HB2 H 1.7850 0.02 2 174 25 18 LEU HB3 H 1.5400 0.02 2 175 25 18 LEU HG H 1.6800 0.02 1 176 25 18 LEU HD1 H 0.9300 0.02 2 177 25 18 LEU HD2 H 0.8500 0.02 2 178 25 18 LEU C C 173.9510 0.3 1 179 25 18 LEU CA C 56.2480 0.3 1 180 25 18 LEU CB C 42.3070 0.3 1 181 25 18 LEU CG C 27.1470 0.3 1 182 25 18 LEU CD1 C 24.8570 0.3 2 183 25 18 LEU CD2 C 22.9840 0.3 2 184 25 18 LEU N N 121.1900 0.2 1 185 26 19 THR H H 7.7910 0.02 1 186 26 19 THR HA H 4.2300 0.02 1 187 26 19 THR HB H 4.3290 0.02 1 188 26 19 THR HG2 H 1.0540 0.02 1 189 26 19 THR C C 171.4290 0.3 1 190 26 19 THR CA C 60.6310 0.3 1 191 26 19 THR CB C 68.2960 0.3 1 192 26 19 THR CG2 C 21.6230 0.3 1 193 26 19 THR N N 106.9880 0.2 1 194 27 20 THR H H 7.3700 0.02 1 195 27 20 THR HA H 3.9760 0.02 1 196 27 20 THR HB H 3.6430 0.02 1 197 27 20 THR HG2 H 1.3350 0.02 1 198 27 20 THR C C 175.1210 0.3 1 199 27 20 THR CA C 68.9000 0.3 1 200 27 20 THR CB C 65.1000 0.3 1 201 27 20 THR CG2 C 22.3970 0.3 1 202 27 20 THR N N 121.4410 0.2 1 203 28 21 CYS H H 9.3210 0.02 1 204 28 21 CYS HA H 4.0100 0.02 1 205 28 21 CYS HB2 H 3.6400 0.02 2 206 28 21 CYS HB3 H 3.6000 0.02 2 207 28 21 CYS C C 174.9300 0.3 1 208 28 21 CYS CA C 59.8090 0.3 1 209 28 21 CYS CB C 31.7570 0.3 1 210 28 21 CYS N N 121.1740 0.2 1 211 29 22 ARG H H 7.8800 0.02 1 212 29 22 ARG HA H 3.2230 0.02 1 213 29 22 ARG HB2 H 1.2950 0.02 2 214 29 22 ARG HB3 H 0.9410 0.02 2 215 29 22 ARG HG2 H 1.2390 0.02 2 216 29 22 ARG HG3 H 1.4190 0.02 2 217 29 22 ARG HD2 H 3.1250 0.02 2 218 29 22 ARG HD3 H 3.1250 0.02 2 219 29 22 ARG C C 177.6190 0.3 1 220 29 22 ARG CA C 52.8300 0.3 1 221 29 22 ARG CB C 31.2680 0.3 1 222 29 22 ARG CG C 28.6200 0.3 1 223 29 22 ARG CD C 43.9400 0.3 1 224 29 22 ARG N N 115.6430 0.2 1 225 30 23 ASN H H 6.8160 0.02 1 226 30 23 ASN HA H 4.5860 0.02 1 227 30 23 ASN HB2 H 3.0730 0.02 2 228 30 23 ASN HB3 H 2.7910 0.02 2 229 30 23 ASN HD21 H 6.9640 0.02 2 230 30 23 ASN HD22 H 7.4340 0.02 2 231 30 23 ASN C C 174.9720 0.3 1 232 30 23 ASN CA C 51.4760 0.3 1 233 30 23 ASN CB C 41.3530 0.3 1 234 30 23 ASN N N 113.8540 0.2 1 235 30 23 ASN ND2 N 115.4780 0.2 1 236 31 24 SER H H 8.8730 0.02 1 237 31 24 SER HA H 4.1720 0.02 1 238 31 24 SER HB2 H 4.0700 0.02 2 239 31 24 SER HB3 H 4.0260 0.02 2 240 31 24 SER C C 174.8200 0.3 1 241 31 24 SER CA C 61.0800 0.3 1 242 31 24 SER CB C 63.4250 0.3 1 243 31 24 SER N N 113.7880 0.2 1 244 32 25 ARG H H 8.1040 0.02 1 245 32 25 ARG HA H 4.2070 0.02 1 246 32 25 ARG HB2 H 2.0140 0.02 2 247 32 25 ARG HB3 H 1.8950 0.02 2 248 32 25 ARG HG2 H 1.6600 0.02 2 249 32 25 ARG HG3 H 1.7220 0.02 2 250 32 25 ARG HD2 H 3.2040 0.02 2 251 32 25 ARG HD3 H 3.2040 0.02 2 252 32 25 ARG C C 175.4820 0.3 1 253 32 25 ARG CA C 57.0180 0.3 1 254 32 25 ARG CB C 29.7320 0.3 1 255 32 25 ARG CG C 27.6000 0.3 1 256 32 25 ARG CD C 43.1630 0.3 1 257 32 25 ARG N N 119.6960 0.2 1 258 33 26 CYS H H 7.7660 0.02 1 259 33 26 CYS HA H 4.6870 0.02 1 260 33 26 CYS HB2 H 3.2190 0.02 2 261 33 26 CYS HB3 H 2.8630 0.02 2 262 33 26 CYS C C 173.0640 0.3 1 263 33 26 CYS CA C 55.7000 0.3 1 264 33 26 CYS CB C 31.9540 0.3 1 265 33 26 CYS N N 123.0610 0.2 1 266 34 27 PRO HA H 4.2920 0.02 1 267 34 27 PRO HB2 H 1.9530 0.02 2 268 34 27 PRO HB3 H 2.3510 0.02 2 269 34 27 PRO HG2 H 2.2240 0.02 2 270 34 27 PRO HG3 H 2.2240 0.02 2 271 34 27 PRO HD2 H 4.0040 0.02 2 272 34 27 PRO HD3 H 4.2400 0.02 2 273 34 27 PRO CA C 64.2660 0.3 1 274 34 27 PRO CB C 32.1580 0.3 1 275 34 27 PRO CG C 27.0000 0.3 1 276 34 27 PRO CD C 51.0600 0.3 1 277 35 28 CYS H H 8.3680 0.02 1 278 35 28 CYS HA H 3.6300 0.02 1 279 35 28 CYS HB2 H 2.7320 0.02 2 280 35 28 CYS HB3 H 2.8060 0.02 2 281 35 28 CYS C C 171.2540 0.3 1 282 35 28 CYS CA C 62.5850 0.3 1 283 35 28 CYS CB C 29.2470 0.3 1 284 35 28 CYS N N 129.0500 0.2 1 285 36 29 TYR H H 8.1970 0.02 1 286 36 29 TYR HA H 4.0600 0.02 1 287 36 29 TYR HB2 H 2.8400 0.02 2 288 36 29 TYR HB3 H 3.3300 0.02 2 289 36 29 TYR HD1 H 6.9090 0.02 3 290 36 29 TYR HD2 H 6.9090 0.02 3 291 36 29 TYR HE1 H 6.5610 0.02 3 292 36 29 TYR HE2 H 6.5610 0.02 3 293 36 29 TYR C C 172.6500 0.3 1 294 36 29 TYR CA C 62.1210 0.3 1 295 36 29 TYR CB C 37.9210 0.3 1 296 36 29 TYR CD1 C 133.7660 0.3 1 297 36 29 TYR CD2 C 133.7660 0.3 3 298 36 29 TYR CE1 C 117.6380 0.3 1 299 36 29 TYR CE2 C 117.6380 0.3 3 300 36 29 TYR N N 124.3640 0.2 1 301 37 30 LYS H H 8.4410 0.02 1 302 37 30 LYS HA H 3.7790 0.02 1 303 37 30 LYS HB2 H 1.6880 0.02 2 304 37 30 LYS HB3 H 2.0200 0.02 2 305 37 30 LYS HG2 H 1.4400 0.02 2 306 37 30 LYS HG3 H 1.5280 0.02 2 307 37 30 LYS HD2 H 1.8070 0.02 2 308 37 30 LYS HD3 H 1.8070 0.02 2 309 37 30 LYS HE2 H 2.9880 0.02 2 310 37 30 LYS HE3 H 2.9880 0.02 2 311 37 30 LYS C C 172.6500 0.3 1 312 37 30 LYS CA C 58.3960 0.3 1 313 37 30 LYS CB C 32.6320 0.3 1 314 37 30 LYS CG C 24.6200 0.3 1 315 37 30 LYS CD C 28.8600 0.3 1 316 37 30 LYS CE C 42.2700 0.3 1 317 37 30 LYS N N 117.2140 0.2 1 318 38 31 SER H H 7.1800 0.02 1 319 38 31 SER HA H 4.3480 0.02 1 320 38 31 SER HB2 H 4.1640 0.02 2 321 38 31 SER HB3 H 3.7760 0.02 2 322 38 31 SER C C 173.5660 0.3 1 323 38 31 SER CA C 56.4690 0.3 1 324 38 31 SER CB C 63.4610 0.3 1 325 38 31 SER N N 109.6710 0.2 1 326 39 32 TYR H H 7.4100 0.02 1 327 39 32 TYR HA H 3.0870 0.02 1 328 39 32 TYR HB2 H 3.0790 0.02 2 329 39 32 TYR HB3 H 2.8830 0.02 2 330 39 32 TYR HD1 H 6.8300 0.02 3 331 39 32 TYR HD2 H 6.8300 0.02 3 332 39 32 TYR HE1 H 6.7230 0.02 3 333 39 32 TYR HE2 H 6.7230 0.02 3 334 39 32 TYR C C 176.7280 0.3 1 335 39 32 TYR CA C 58.6160 0.3 1 336 39 32 TYR CB C 34.5500 0.3 1 337 39 32 TYR CD1 C 133.1000 0.3 3 338 39 32 TYR CD2 C 133.1000 0.3 1 339 39 32 TYR CE1 C 117.9600 0.3 3 340 39 32 TYR CE2 C 117.9600 0.3 1 341 39 32 TYR N N 116.0960 0.2 1 342 40 33 ASN H H 8.2570 0.02 1 343 40 33 ASN HA H 5.0030 0.02 1 344 40 33 ASN HB2 H 2.8570 0.02 2 345 40 33 ASN HB3 H 2.4780 0.02 2 346 40 33 ASN HD21 H 7.0940 0.02 2 347 40 33 ASN HD22 H 7.9430 0.02 2 348 40 33 ASN C C 176.0830 0.3 1 349 40 33 ASN CA C 52.1440 0.3 1 350 40 33 ASN CB C 43.5540 0.3 1 351 40 33 ASN N N 116.5490 0.2 1 352 40 33 ASN ND2 N 114.9700 0.2 1 353 41 34 SER H H 8.7200 0.02 1 354 41 34 SER HA H 4.4770 0.02 1 355 41 34 SER HB2 H 3.5920 0.02 2 356 41 34 SER HB3 H 4.0850 0.02 2 357 41 34 SER C C 174.8500 0.3 1 358 41 34 SER CA C 57.6250 0.3 1 359 41 34 SER CB C 65.0000 0.3 1 360 41 34 SER N N 115.0710 0.2 1 361 42 35 CYS H H 8.6960 0.02 1 362 42 35 CYS HA H 5.6800 0.02 1 363 42 35 CYS HB2 H 2.6600 0.02 2 364 42 35 CYS HB3 H 3.5980 0.02 2 365 42 35 CYS C C 174.8500 0.3 1 366 42 35 CYS CA C 59.7840 0.3 1 367 42 35 CYS CB C 31.9480 0.3 1 368 42 35 CYS N N 115.9500 0.2 1 369 43 36 ALA H H 8.0020 0.02 1 370 43 36 ALA HA H 4.2170 0.02 1 371 43 36 ALA HB H 1.2840 0.02 1 372 43 36 ALA C C 173.5720 0.3 1 373 43 36 ALA CA C 54.3290 0.3 1 374 43 36 ALA CB C 17.8350 0.3 1 375 43 36 ALA N N 124.4170 0.2 1 376 44 37 GLY H H 8.9320 0.02 1 377 44 37 GLY HA2 H 4.0590 0.02 2 378 44 37 GLY HA3 H 3.7410 0.02 2 379 44 37 GLY C C 170.2630 0.3 1 380 44 37 GLY CA C 45.7170 0.3 1 381 44 37 GLY N N 113.5240 0.2 1 382 45 38 CYS H H 7.6410 0.02 1 383 45 38 CYS HA H 4.0760 0.02 1 384 45 38 CYS HB2 H 3.6270 0.02 2 385 45 38 CYS HB3 H 3.3380 0.02 2 386 45 38 CYS C C 170.2630 0.3 1 387 45 38 CYS CA C 61.8860 0.3 1 388 45 38 CYS CB C 33.6220 0.3 1 389 45 38 CYS N N 120.1840 0.2 1 390 46 39 HIS H H 8.2340 0.02 1 391 46 39 HIS HA H 5.0500 0.02 1 392 46 39 HIS HB2 H 3.6100 0.02 2 393 46 39 HIS HB3 H 2.8400 0.02 2 394 46 39 HIS HD2 H 6.9970 0.02 1 395 46 39 HIS HE1 H 8.0940 0.02 1 396 46 39 HIS C C 174.2230 0.3 1 397 46 39 HIS CA C 54.4890 0.3 1 398 46 39 HIS CB C 29.6880 0.3 1 399 46 39 HIS CD2 C 119.7200 0.3 1 400 46 39 HIS CE1 C 137.7400 0.3 1 401 46 39 HIS N N 118.1560 0.2 1 402 47 40 CYS H H 7.4030 0.02 1 403 47 40 CYS HA H 4.8220 0.02 1 404 47 40 CYS HB2 H 3.3930 0.02 2 405 47 40 CYS HB3 H 2.7970 0.02 2 406 47 40 CYS C C 176.2960 0.3 1 407 47 40 CYS CA C 55.5960 0.3 1 408 47 40 CYS CB C 33.2380 0.3 1 409 47 40 CYS N N 118.3540 0.2 1 410 48 41 VAL H H 8.2050 0.02 1 411 48 41 VAL HA H 4.2310 0.02 1 412 48 41 VAL HB H 1.6850 0.02 1 413 48 41 VAL HG1 H 0.8900 0.02 2 414 48 41 VAL HG2 H 0.8900 0.02 2 415 48 41 VAL C C 174.2650 0.3 1 416 48 41 VAL CA C 61.2310 0.3 1 417 48 41 VAL CB C 34.6980 0.3 1 418 48 41 VAL CG1 C 21.5000 0.3 2 419 48 41 VAL CG2 C 21.0440 0.3 2 420 48 41 VAL N N 118.9680 0.2 1 421 49 42 GLY H H 8.6340 0.02 1 422 49 42 GLY HA2 H 3.8220 0.02 2 423 49 42 GLY HA3 H 3.7200 0.02 2 424 49 42 GLY C C 174.2230 0.3 1 425 49 42 GLY CA C 46.1130 0.3 1 426 49 42 GLY N N 115.7260 0.2 1 427 50 43 CYS H H 7.6700 0.02 1 428 50 43 CYS HA H 3.1570 0.02 1 429 50 43 CYS HB2 H 2.6460 0.02 2 430 50 43 CYS HB3 H 3.6290 0.02 2 431 50 43 CYS C C 173.4280 0.3 1 432 50 43 CYS CA C 63.3460 0.3 1 433 50 43 CYS CB C 33.1260 0.3 1 434 50 43 CYS N N 119.9170 0.2 1 435 51 44 LYS H H 7.9340 0.02 1 436 51 44 LYS HA H 4.5980 0.02 1 437 51 44 LYS HB2 H 1.9540 0.02 2 438 51 44 LYS HB3 H 1.6940 0.02 2 439 51 44 LYS HG2 H 1.5100 0.02 2 440 51 44 LYS HG3 H 1.5100 0.02 2 441 51 44 LYS HD2 H 1.5100 0.02 2 442 51 44 LYS HD3 H 1.6350 0.02 2 443 51 44 LYS HE2 H 2.9650 0.02 2 444 51 44 LYS HE3 H 2.9650 0.02 2 445 51 44 LYS C C 171.7760 0.3 1 446 51 44 LYS CA C 54.0360 0.3 1 447 51 44 LYS CB C 31.7250 0.3 1 448 51 44 LYS CG C 23.7000 0.3 1 449 51 44 LYS CD C 29.0000 0.3 1 450 51 44 LYS CE C 42.0000 0.3 1 451 51 44 LYS N N 128.0570 0.2 1 452 52 45 ASN H H 9.0760 0.02 1 453 52 45 ASN HA H 4.7670 0.02 1 454 52 45 ASN HB2 H 3.3270 0.02 2 455 52 45 ASN HB3 H 3.0970 0.02 2 456 52 45 ASN HD21 H 8.0960 0.02 2 457 52 45 ASN HD22 H 7.8120 0.02 2 458 52 45 ASN C C 171.7760 0.3 1 459 52 45 ASN CA C 52.2500 0.3 1 460 52 45 ASN CB C 39.5200 0.3 1 461 52 45 ASN N N 125.2590 0.2 1 462 52 45 ASN ND2 N 111.6370 0.2 1 463 53 46 PRO HA H 4.4630 0.02 1 464 53 46 PRO HB2 H 2.1510 0.02 2 465 53 46 PRO HB3 H 1.9630 0.02 2 466 53 46 PRO HG2 H 2.1230 0.02 2 467 53 46 PRO HG3 H 1.5600 0.02 2 468 53 46 PRO HD2 H 4.0000 0.02 2 469 53 46 PRO HD3 H 4.2200 0.02 2 470 53 46 PRO CA C 63.1310 0.3 1 471 53 46 PRO CB C 32.3310 0.3 1 472 53 46 PRO CG C 26.1000 0.3 1 473 53 46 PRO CD C 50.5000 0.3 1 474 54 47 HIS H H 8.2360 0.02 1 475 54 47 HIS HA H 4.5140 0.02 1 476 54 47 HIS HB2 H 2.8660 0.02 2 477 54 47 HIS HB3 H 2.9310 0.02 2 478 54 47 HIS HD2 H 7.0840 0.02 1 479 54 47 HIS HE1 H 7.7700 0.02 1 480 54 47 HIS C C 172.2040 0.3 1 481 54 47 HIS CA C 56.3040 0.3 1 482 54 47 HIS CB C 27.9080 0.3 1 483 54 47 HIS CD2 C 121.0300 0.3 1 484 54 47 HIS CE1 C 137.4000 0.3 1 485 54 47 HIS N N 121.1860 0.2 1 486 55 48 LYS H H 8.4700 0.02 1 487 55 48 LYS HA H 4.4610 0.02 1 488 55 48 LYS HB2 H 1.7060 0.02 2 489 55 48 LYS HB3 H 1.8920 0.02 2 490 55 48 LYS HG2 H 1.4270 0.02 2 491 55 48 LYS HG3 H 1.4270 0.02 2 492 55 48 LYS HD2 H 1.6400 0.02 2 493 55 48 LYS HD3 H 1.6400 0.02 2 494 55 48 LYS HE2 H 2.9900 0.02 2 495 55 48 LYS HE3 H 2.9900 0.02 2 496 55 48 LYS C C 175.0660 0.3 1 497 55 48 LYS CA C 55.3200 0.3 1 498 55 48 LYS CB C 34.1060 0.3 1 499 55 48 LYS CG C 24.4120 0.3 1 500 55 48 LYS CD C 28.5600 0.3 1 501 55 48 LYS CE C 42.1000 0.3 1 502 55 48 LYS N N 123.5560 0.2 1 503 56 49 GLU H H 8.5230 0.02 1 504 56 49 GLU HA H 4.3510 0.02 1 505 56 49 GLU HB2 H 1.8900 0.02 2 506 56 49 GLU HB3 H 1.9760 0.02 2 507 56 49 GLU HG2 H 2.2500 0.02 2 508 56 49 GLU HG3 H 2.2500 0.02 2 509 56 49 GLU C C 173.2100 0.3 1 510 56 49 GLU CA C 56.3630 0.3 1 511 56 49 GLU CB C 30.6230 0.3 1 512 56 49 GLU CG C 36.3800 0.3 1 513 56 49 GLU N N 121.1000 0.2 1 514 57 50 ASP H H 8.3960 0.02 1 515 57 50 ASP HA H 4.6690 0.02 1 516 57 50 ASP HB2 H 2.6230 0.02 2 517 57 50 ASP HB3 H 2.5200 0.02 2 518 57 50 ASP C C 173.8450 0.3 1 519 57 50 ASP CA C 54.2910 0.3 1 520 57 50 ASP CB C 41.4520 0.3 1 521 57 50 ASP N N 121.5790 0.2 1 522 58 51 TYR H H 8.1760 0.02 1 523 58 51 TYR HA H 4.5170 0.02 1 524 58 51 TYR HB2 H 3.0600 0.02 2 525 58 51 TYR HB3 H 2.9800 0.02 2 526 58 51 TYR HD1 H 7.1240 0.02 3 527 58 51 TYR HD2 H 7.1240 0.02 3 528 58 51 TYR HE1 H 6.8200 0.02 3 529 58 51 TYR HE2 H 6.8200 0.02 3 530 58 51 TYR C C 173.9680 0.3 1 531 58 51 TYR CA C 57.7960 0.3 1 532 58 51 TYR CB C 38.9580 0.3 1 533 58 51 TYR CD1 C 133.2700 0.3 1 534 58 51 TYR CD2 C 133.2700 0.3 3 535 58 51 TYR CE1 C 118.2000 0.3 1 536 58 51 TYR CE2 C 118.2000 0.3 3 537 58 51 TYR N N 120.8440 0.2 1 538 59 52 VAL H H 7.5400 0.02 1 539 59 52 VAL HA H 3.9900 0.02 1 540 59 52 VAL HB H 2.0100 0.02 1 541 59 52 VAL HG1 H 0.8640 0.02 2 542 59 52 VAL HG2 H 0.8640 0.02 2 543 59 52 VAL C C 174.3920 0.3 1 544 59 52 VAL CA C 61.2850 0.3 1 545 59 52 VAL CB C 33.5010 0.3 1 546 59 52 VAL CG1 C 21.3000 0.3 2 547 59 52 VAL CG2 C 21.3000 0.3 2 548 59 52 VAL N N 125.9000 0.2 1 stop_ save_