data_25219 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the UBM1 domain of human HUWE1/ARF-BP1 ; _BMRB_accession_number 25219 _BMRB_flat_file_name bmr25219.str _Entry_type original _Submission_date 2014-09-12 _Accession_date 2014-09-12 _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 Farhadi Sahar . . 2 Khatun Rahima . . 3 Lemak Alexander . . 4 Kaustov Lilia . . 5 Ramabadran Raghav . . 6 Hunter Howard . . 7 Sheng Yi . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 271 "13C chemical shifts" 195 "15N chemical shifts" 45 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-09-14 original BMRB . stop_ _Original_release_date 2015-09-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of Ubiquitin Binding Motif of human Arf-bp1 ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Khatun Rahima . . 2 Sheng Yi . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'UBM1 domain of human HUWE1/ARF-BP1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity 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 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 5663.236 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 53 _Mol_residue_sequence ; TSSEEEDPLAGISLPEGVDP SFLAALPDDIRREVLQNQLG IRPPTRTAPSTNS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2950 THR 2 2951 SER 3 2952 SER 4 2953 GLU 5 2954 GLU 6 2955 GLU 7 2956 ASP 8 2957 PRO 9 2958 LEU 10 2959 ALA 11 2960 GLY 12 2961 ILE 13 2962 SER 14 2963 LEU 15 2964 PRO 16 2965 GLU 17 2966 GLY 18 2967 VAL 19 2968 ASP 20 2969 PRO 21 2970 SER 22 2971 PHE 23 2972 LEU 24 2973 ALA 25 2974 ALA 26 2975 LEU 27 2976 PRO 28 2977 ASP 29 2978 ASP 30 2979 ILE 31 2980 ARG 32 2981 ARG 33 2982 GLU 34 2983 VAL 35 2984 LEU 36 2985 GLN 37 2986 ASN 38 2987 GLN 39 2988 LEU 40 2989 GLY 41 2990 ILE 42 2991 ARG 43 2992 PRO 44 2993 PRO 45 2994 THR 46 2995 ARG 47 2996 THR 48 2997 ALA 49 2998 PRO 50 2999 SER 51 3000 THR 52 3001 ASN 53 3002 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 2MUL "Solution Structure Of The Ubm1 Domain Of Human Huwe1/arf-bp1" 100.00 53 100.00 100.00 2.46e-27 DBJ BAA20771 "KIAA0312 [Homo sapiens]" 100.00 3192 100.00 100.00 7.13e-25 DBJ BAC06833 "HECT domain protein LASU1 [Homo sapiens]" 100.00 3360 100.00 100.00 7.48e-25 EMBL CAI39580 "HECT, UBA and WWE domain containing 1 [Homo sapiens]" 100.00 4374 100.00 100.00 7.19e-25 EMBL CAI39581 "HECT, UBA and WWE domain containing 1, partial [Homo sapiens]" 100.00 3407 100.00 100.00 7.42e-25 EMBL CAI42354 "HECT, UBA and WWE domain containing 1 [Homo sapiens]" 100.00 4374 100.00 100.00 7.19e-25 EMBL CAI42654 "HECT, UBA and WWE domain containing 1 [Homo sapiens]" 100.00 4374 100.00 100.00 7.19e-25 EMBL CAI42656 "HECT, UBA and WWE domain containing 1, partial [Homo sapiens]" 100.00 3407 100.00 100.00 7.42e-25 GB AAF28950 "HSPC272 [Homo sapiens]" 100.00 2011 100.00 100.00 9.56e-25 GB AAV90838 "ARF-binding protein 1 [Homo sapiens]" 100.00 4374 100.00 100.00 7.19e-25 GB AAX24125 "LASU1 [Homo sapiens]" 100.00 4374 100.00 100.00 7.19e-25 GB AAY98258 "Mcl-1 ubiquitin ligase [Homo sapiens]" 100.00 4374 100.00 100.00 7.19e-25 GB EAW93160 "HECT, UBA and WWE domain containing 1, isoform CRA_a [Homo sapiens]" 100.00 4359 100.00 100.00 7.19e-25 REF NP_001103474 "E3 ubiquitin-protein ligase HUWE1 [Bos taurus]" 100.00 4375 98.11 100.00 1.94e-24 REF NP_001253681 "E3 ubiquitin-protein ligase HUWE1 [Macaca mulatta]" 100.00 4374 100.00 100.00 7.19e-25 REF NP_113584 "E3 ubiquitin-protein ligase HUWE1 [Homo sapiens]" 100.00 4374 100.00 100.00 7.19e-25 REF XP_001914766 "PREDICTED: LOW QUALITY PROTEIN: E3 ubiquitin-protein ligase HUWE1 [Equus caballus]" 100.00 4376 100.00 100.00 7.13e-25 REF XP_002831735 "PREDICTED: LOW QUALITY PROTEIN: E3 ubiquitin-protein ligase HUWE1 [Pongo abelii]" 100.00 4374 100.00 100.00 7.19e-25 SP Q7Z6Z7 "RecName: Full=E3 ubiquitin-protein ligase HUWE1; AltName: Full=ARF-binding protein 1; Short=ARF-BP1; AltName: Full=HECT, UBA an" 100.00 4374 100.00 100.00 7.19e-25 TPG DAA12802 "TPA: HECT, UBA and WWE domain containing 1 [Bos taurus]" 100.00 4375 98.11 100.00 1.94e-24 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 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 'recombinant technology' . Escherichia coli . pGEX2TK 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 0.4 mM '[U-13C; U-15N]' 'sodium chloride' 300 mM 'natural abundance' 'potassium chloride' 2.7 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' 'potassium phosphate' 2 mM 'natural abundance' CHAPS 0.05 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_FMCGUI _Saveframe_category software _Name FMCGUI _Version . loop_ _Vendor _Address _Electronic_address 'Lemak A., Gutmanas A., Chitayat S., Karra M., Far s C., Sunnerhagen M., and Arrowsmith CH' . . stop_ loop_ _Task 'chemical shift assignment' refinement stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNSSOLVE _Saveframe_category software _Name CNSSOLVE _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _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_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_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_CCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _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 'ionic strength' 300 . mM pH 6.5 . pH pressure 1 . atm temperature 273 . 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 HNCO' '3D HNCA' '3D HCCH-TOCSY' '3D HBHA(CO)NH' '3D CCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C 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 entity _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 2950 1 THR H H 8.242 0.04 1 2 2950 1 THR HA H 3.725 0.04 1 3 2950 1 THR HB H 4.062 0.04 1 4 2950 1 THR HG2 H 1.300 0.04 1 5 2950 1 THR CA C 59.018 0.40 1 6 2950 1 THR CB C 66.934 0.40 1 7 2950 1 THR CG2 C 18.946 0.40 1 8 2950 1 THR N N 115.164 0.40 1 9 2952 3 SER HA H 4.479 0.04 1 10 2952 3 SER HB2 H 3.865 0.04 2 11 2952 3 SER HB3 H 3.921 0.04 2 12 2952 3 SER C C 174.789 0.40 1 13 2952 3 SER CA C 55.682 0.40 1 14 2952 3 SER CB C 61.124 0.40 1 15 2953 4 GLU H H 8.446 0.04 1 16 2953 4 GLU HA H 4.280 0.04 1 17 2953 4 GLU HB2 H 1.932 0.04 2 18 2953 4 GLU HB3 H 2.084 0.04 2 19 2953 4 GLU HG2 H 2.260 0.04 2 20 2953 4 GLU HG3 H 2.260 0.04 2 21 2953 4 GLU C C 176.490 0.40 1 22 2953 4 GLU CA C 54.028 0.40 1 23 2953 4 GLU CB C 27.433 0.40 1 24 2953 4 GLU CG C 33.548 0.40 1 25 2953 4 GLU N N 122.217 0.40 1 26 2954 5 GLU H H 8.238 0.04 1 27 2954 5 GLU HA H 4.253 0.04 1 28 2954 5 GLU HB2 H 1.921 0.04 2 29 2954 5 GLU HB3 H 2.047 0.04 2 30 2954 5 GLU HG2 H 2.258 0.04 2 31 2954 5 GLU HG3 H 2.258 0.04 2 32 2954 5 GLU C C 176.361 0.40 1 33 2954 5 GLU CA C 53.836 0.40 1 34 2954 5 GLU CB C 27.754 0.40 1 35 2954 5 GLU CG C 33.674 0.40 1 36 2954 5 GLU N N 120.731 0.40 1 37 2955 6 GLU H H 8.275 0.04 1 38 2955 6 GLU HA H 4.232 0.04 1 39 2955 6 GLU HB2 H 1.986 0.04 2 40 2955 6 GLU HB3 H 1.986 0.04 2 41 2955 6 GLU HG2 H 2.197 0.04 2 42 2955 6 GLU HG3 H 2.197 0.04 2 43 2955 6 GLU C C 175.875 0.40 1 44 2955 6 GLU CA C 53.064 0.40 1 45 2955 6 GLU CB C 27.703 0.40 1 46 2955 6 GLU CG C 33.684 0.40 1 47 2955 6 GLU N N 121.746 0.40 1 48 2956 7 ASP H H 8.435 0.04 1 49 2956 7 ASP HA H 4.882 0.04 1 50 2956 7 ASP HB2 H 2.596 0.04 2 51 2995 7 ASP HB3 H 2.816 0.04 1 52 2995 46 ARG CD C 40.763 0.40 1 53 2956 46 ARG N N 128.300 0.40 2 54 2956 7 ASP CA C 49.031 0.40 1 55 2956 7 ASP CB C 39.023 0.40 1 56 2956 7 ASP N N 122.914 0.40 1 57 2957 8 PRO HA H 4.429 0.04 1 58 2957 8 PRO HB2 H 2.354 0.04 2 59 2957 8 PRO HB3 H 1.889 0.04 2 60 2957 8 PRO HG2 H 1.973 0.04 2 61 2957 8 PRO HG3 H 2.047 0.04 2 62 2957 8 PRO HD2 H 3.915 0.04 2 63 2957 8 PRO HD3 H 3.915 0.04 2 64 2957 8 PRO C C 177.298 0.40 1 65 2957 8 PRO CA C 61.288 0.40 1 66 2957 8 PRO CB C 29.606 0.40 1 67 2957 8 PRO CG C 24.652 0.40 1 68 2957 8 PRO CD C 48.327 0.40 1 69 2958 9 LEU H H 8.347 0.04 1 70 2958 9 LEU HA H 4.331 0.04 1 71 2958 9 LEU HB2 H 1.640 0.04 2 72 2958 9 LEU HB3 H 1.776 0.04 2 73 2958 9 LEU HG H 1.595 0.04 1 74 2958 9 LEU HD1 H 0.921 0.04 2 75 2958 9 LEU HD2 H 0.810 0.04 2 76 2958 9 LEU C C 177.174 0.40 1 77 2958 9 LEU CA C 51.810 0.40 1 78 2958 9 LEU CB C 38.627 0.40 1 79 2958 9 LEU CG C 24.470 0.40 1 80 2958 9 LEU CD1 C 22.750 0.40 2 81 2958 9 LEU CD2 C 20.706 0.40 2 82 2958 9 LEU N N 118.259 0.40 1 83 2959 10 ALA H H 7.592 0.04 1 84 2959 10 ALA HA H 4.145 0.04 1 85 2959 10 ALA HB H 1.433 0.04 1 86 2959 10 ALA C C 178.523 0.40 1 87 2959 10 ALA CA C 50.883 0.40 1 88 2959 10 ALA CB C 15.945 0.40 1 89 2959 10 ALA N N 122.940 0.40 1 90 2960 11 GLY H H 8.416 0.04 1 91 2960 11 GLY HA2 H 3.912 0.04 2 92 2960 11 GLY HA3 H 3.912 0.04 2 93 2960 11 GLY C C 174.267 0.40 1 94 2960 11 GLY CA C 42.626 0.40 1 95 2960 11 GLY N N 107.687 0.40 1 96 2961 12 ILE H H 7.635 0.04 1 97 2961 12 ILE HA H 4.225 0.04 1 98 2961 12 ILE HB H 1.894 0.04 1 99 2961 12 ILE HG12 H 1.156 0.04 2 100 2961 12 ILE HG13 H 1.156 0.04 2 101 2961 12 ILE HG2 H 0.853 0.04 1 102 2961 12 ILE HD1 H 0.839 0.04 1 103 2961 12 ILE C C 175.543 0.40 1 104 2961 12 ILE CA C 58.000 0.40 1 105 2961 12 ILE CB C 36.152 0.40 1 106 2961 12 ILE CG1 C 24.650 0.40 1 107 2961 12 ILE CG2 C 14.786 0.40 1 108 2961 12 ILE CD1 C 10.309 0.40 1 109 2961 12 ILE N N 119.414 0.40 1 110 2962 13 SER H H 8.370 0.04 1 111 2962 13 SER HA H 4.554 0.04 1 112 2962 13 SER HB2 H 3.762 0.04 2 113 2962 13 SER HB3 H 3.762 0.04 2 114 2962 13 SER C C 173.838 0.40 1 115 2962 13 SER CA C 54.670 0.40 1 116 2962 13 SER CB C 60.809 0.40 1 117 2962 13 SER N N 120.588 0.40 1 118 2963 14 LEU H H 8.480 0.04 1 119 2963 14 LEU HA H 4.619 0.04 1 120 2963 14 LEU HB2 H 1.433 0.04 2 121 2963 14 LEU HB3 H 1.686 0.04 2 122 2963 14 LEU HD1 H 0.914 0.04 2 123 2963 14 LEU HD2 H 0.855 0.04 2 124 2963 14 LEU CA C 49.827 0.40 1 125 2963 14 LEU CB C 38.030 0.40 1 126 2963 14 LEU CD1 C 23.085 0.40 2 127 2963 14 LEU CD2 C 20.932 0.40 2 128 2963 14 LEU N N 125.666 0.40 1 129 2964 15 PRO HA H 4.436 0.04 1 130 2964 15 PRO HB2 H 2.330 0.04 2 131 2964 15 PRO HB3 H 1.866 0.04 2 132 2964 15 PRO HG2 H 2.030 0.04 2 133 2964 15 PRO HG3 H 2.030 0.04 2 134 2964 15 PRO HD2 H 3.377 0.04 2 135 2964 15 PRO HD3 H 3.849 0.04 2 136 2964 15 PRO C C 176.237 0.40 1 137 2964 15 PRO CA C 59.951 0.40 1 138 2964 15 PRO CB C 29.466 0.40 1 139 2964 15 PRO CG C 24.664 0.40 1 140 2964 15 PRO CD C 47.848 0.40 1 141 2965 16 GLU H H 8.516 0.04 1 142 2965 16 GLU HA H 4.096 0.04 1 143 2965 16 GLU HB2 H 1.973 0.04 2 144 2965 16 GLU HB3 H 1.973 0.04 2 145 2965 16 GLU HG2 H 2.264 0.04 2 146 2965 16 GLU HG3 H 2.264 0.04 2 147 2965 16 GLU C C 177.348 0.40 1 148 2965 16 GLU CA C 54.835 0.40 1 149 2965 16 GLU CB C 26.985 0.40 1 150 2965 16 GLU CG C 33.797 0.40 1 151 2965 16 GLU N N 121.027 0.40 1 152 2966 17 GLY H H 8.616 0.04 1 153 2966 17 GLY HA2 H 3.764 0.04 2 154 2966 17 GLY HA3 H 4.079 0.04 2 155 2966 17 GLY C C 174.109 0.40 1 156 2966 17 GLY CA C 42.487 0.40 1 157 2966 17 GLY N N 110.606 0.40 1 158 2967 18 VAL H H 7.566 0.04 1 159 2967 18 VAL HA H 4.047 0.04 1 160 2967 18 VAL HB H 2.045 0.04 1 161 2967 18 VAL HG1 H 0.881 0.04 2 162 2967 18 VAL HG2 H 0.844 0.04 2 163 2967 18 VAL C C 174.447 0.40 1 164 2967 18 VAL CA C 58.977 0.40 1 165 2967 18 VAL CB C 29.521 0.40 1 166 2967 18 VAL CG1 C 18.953 0.40 2 167 2967 18 VAL CG2 C 18.932 0.40 2 168 2967 18 VAL N N 119.476 0.40 1 169 2968 19 ASP H H 8.350 0.04 1 170 2968 19 ASP HA H 4.905 0.04 1 171 2968 19 ASP HB2 H 2.707 0.04 2 172 2968 19 ASP HB3 H 2.707 0.04 2 173 2968 19 ASP CA C 49.154 0.40 1 174 2968 19 ASP CB C 39.023 0.40 1 175 2968 19 ASP N N 127.758 0.40 1 176 2969 20 PRO HA H 4.234 0.04 1 177 2969 20 PRO HB2 H 2.296 0.04 2 178 2969 20 PRO HB3 H 2.031 0.04 2 179 2969 20 PRO HG2 H 2.120 0.04 2 180 2969 20 PRO HG3 H 2.120 0.04 2 181 2969 20 PRO HD2 H 4.053 0.04 2 182 2969 20 PRO HD3 H 4.053 0.04 2 183 2969 20 PRO C C 178.206 0.40 1 184 2969 20 PRO CA C 62.245 0.40 1 185 2969 20 PRO CB C 29.487 0.40 1 186 2969 20 PRO CG C 24.897 0.40 1 187 2969 20 PRO CD C 48.460 0.40 1 188 2970 21 SER H H 8.599 0.04 1 189 2970 21 SER HA H 4.207 0.04 1 190 2970 21 SER HB2 H 3.904 0.04 2 191 2970 21 SER HB3 H 3.904 0.04 2 192 2970 21 SER C C 176.500 0.40 1 193 2970 21 SER CA C 58.936 0.40 1 194 2970 21 SER CB C 60.238 0.40 1 195 2970 21 SER N N 115.429 0.40 1 196 2971 22 PHE H H 7.979 0.04 1 197 2971 22 PHE HA H 4.361 0.04 1 198 2971 22 PHE HB2 H 3.282 0.04 2 199 2971 22 PHE HB3 H 3.282 0.04 2 200 2971 22 PHE HD1 H 7.231 0.04 3 201 2971 22 PHE HD2 H 7.231 0.04 3 202 2971 22 PHE HE1 H 7.155 0.04 3 203 2971 22 PHE HE2 H 7.155 0.04 3 204 2971 22 PHE C C 176.698 0.40 1 205 2971 22 PHE CA C 57.152 0.40 1 206 2971 22 PHE CB C 36.193 0.40 1 207 2971 22 PHE CD1 C 128.963 0.40 3 208 2971 22 PHE CE1 C 126.928 0.40 3 209 2971 22 PHE N N 122.703 0.40 1 210 2972 23 LEU H H 7.496 0.04 1 211 2972 23 LEU HA H 3.796 0.04 1 212 2972 23 LEU HB2 H 1.380 0.04 2 213 2972 23 LEU HB3 H 1.776 0.04 2 214 2972 23 LEU HD1 H 0.867 0.04 2 215 2972 23 LEU HD2 H 0.794 0.04 2 216 2972 23 LEU C C 178.665 0.40 1 217 2972 23 LEU CA C 54.281 0.40 1 218 2972 23 LEU CB C 39.358 0.40 1 219 2972 23 LEU CD1 C 23.181 0.40 2 220 2972 23 LEU CD2 C 21.240 0.40 2 221 2972 23 LEU N N 117.272 0.40 1 222 2973 24 ALA H H 7.807 0.04 1 223 2973 24 ALA HA H 3.993 0.04 1 224 2973 24 ALA HB H 1.443 0.04 1 225 2973 24 ALA C C 177.488 0.40 1 226 2973 24 ALA CA C 51.451 0.40 1 227 2973 24 ALA CB C 15.870 0.40 1 228 2973 24 ALA N N 119.178 0.40 1 229 2974 25 ALA H H 7.302 0.04 1 230 2974 25 ALA HA H 4.285 0.04 1 231 2974 25 ALA HB H 1.411 0.04 1 232 2974 25 ALA C C 177.480 0.40 1 233 2974 25 ALA CA C 49.345 0.40 1 234 2974 25 ALA CB C 16.356 0.40 1 235 2974 25 ALA N N 117.658 0.40 1 236 2975 26 LEU H H 7.178 0.04 1 237 2975 26 LEU HA H 4.425 0.04 1 238 2975 26 LEU HB2 H 1.226 0.04 2 239 2975 26 LEU HB3 H 1.746 0.04 2 240 2975 26 LEU HG H 1.864 0.04 1 241 2975 26 LEU HD1 H 0.794 0.04 2 242 2975 26 LEU HD2 H 0.750 0.04 2 243 2975 26 LEU CA C 50.224 0.40 1 244 2975 26 LEU CB C 39.300 0.40 1 245 2975 26 LEU CG C 23.536 0.40 1 246 2975 26 LEU CD1 C 23.536 0.40 2 247 2975 26 LEU CD2 C 20.218 0.40 2 248 2975 26 LEU N N 118.725 0.40 1 249 2976 27 PRO HA H 4.518 0.04 1 250 2976 27 PRO HB2 H 2.502 0.04 2 251 2976 27 PRO HB3 H 2.044 0.04 2 252 2976 27 PRO HG2 H 2.131 0.04 2 253 2976 27 PRO HG3 H 2.131 0.04 2 254 2976 27 PRO HD2 H 3.374 0.04 2 255 2976 27 PRO HD3 H 3.967 0.04 2 256 2976 27 PRO C C 177.298 0.40 1 257 2976 27 PRO CA C 59.975 0.40 1 258 2976 27 PRO CB C 30.042 0.40 1 259 2976 27 PRO CG C 25.006 0.40 1 260 2976 27 PRO CD C 47.633 0.40 1 261 2977 28 ASP H H 8.755 0.04 1 262 2977 28 ASP HA H 4.174 0.04 1 263 2977 28 ASP HB2 H 2.682 0.04 2 264 2977 28 ASP HB3 H 2.682 0.04 2 265 2977 28 ASP C C 177.316 0.40 1 266 2977 28 ASP CA C 55.552 0.40 1 267 2977 28 ASP CB C 38.743 0.40 1 268 2977 28 ASP N N 121.834 0.40 1 269 2978 29 ASP H H 8.864 0.04 1 270 2978 29 ASP HA H 4.301 0.04 1 271 2978 29 ASP HB2 H 2.624 0.04 2 272 2978 29 ASP HB3 H 2.747 0.04 2 273 2978 29 ASP C C 178.233 0.40 1 274 2978 29 ASP CA C 53.987 0.40 1 275 2978 29 ASP CB C 36.712 0.40 1 276 2978 29 ASP N N 116.412 0.40 1 277 2979 30 ILE H H 7.415 0.04 1 278 2979 30 ILE HA H 3.953 0.04 1 279 2979 30 ILE HB H 1.871 0.04 1 280 2979 30 ILE HG12 H 1.316 0.04 2 281 2979 30 ILE HG13 H 1.582 0.04 2 282 2979 30 ILE HG2 H 0.964 0.04 1 283 2979 30 ILE HD1 H 0.854 0.04 1 284 2979 30 ILE CA C 60.067 0.40 1 285 2979 30 ILE CB C 34.867 0.40 1 286 2979 30 ILE CG1 C 25.287 0.40 1 287 2979 30 ILE CG2 C 15.661 0.40 1 288 2979 30 ILE CD1 C 9.137 0.40 1 289 2979 30 ILE N N 120.442 0.40 1 290 2980 31 ARG H H 8.510 0.04 1 291 2980 31 ARG HA H 3.689 0.04 1 292 2980 31 ARG HB2 H 1.830 0.04 2 293 2980 31 ARG HB3 H 1.830 0.04 2 294 2980 31 ARG HG2 H 1.582 0.04 2 295 2980 31 ARG HG3 H 1.582 0.04 2 296 2980 31 ARG HD2 H 3.219 0.04 2 297 2980 31 ARG HD3 H 3.219 0.04 2 298 2980 31 ARG C C 177.513 0.40 1 299 2980 31 ARG CA C 57.401 0.40 1 300 2980 31 ARG CB C 27.689 0.40 1 301 2980 31 ARG CG C 24.432 0.40 1 302 2980 31 ARG CD C 40.838 0.40 1 303 2980 31 ARG N N 120.657 0.40 1 304 2981 32 ARG H H 8.067 0.04 1 305 2981 32 ARG HA H 3.937 0.04 1 306 2981 32 ARG HB2 H 1.908 0.04 2 307 2981 32 ARG HB3 H 1.908 0.04 2 308 2981 32 ARG HG2 H 1.547 0.04 2 309 2981 32 ARG HG3 H 1.760 0.04 2 310 2981 32 ARG HD2 H 3.203 0.04 2 311 2981 32 ARG HD3 H 3.203 0.04 2 312 2981 32 ARG C C 178.035 0.40 1 313 2981 32 ARG CA C 56.995 0.40 1 314 2981 32 ARG CB C 27.190 0.40 1 315 2981 32 ARG CG C 25.102 0.40 1 316 2981 32 ARG CD C 40.759 0.40 1 317 2981 32 ARG N N 116.509 0.40 1 318 2982 33 GLU H H 7.499 0.04 1 319 2982 33 GLU HA H 4.102 0.04 1 320 2982 33 GLU HB2 H 2.156 0.04 2 321 2982 33 GLU HB3 H 2.156 0.04 2 322 2982 33 GLU HG2 H 2.348 0.04 2 323 2982 33 GLU HG3 H 2.348 0.04 2 324 2982 33 GLU C C 178.806 0.40 1 325 2982 33 GLU CA C 56.461 0.40 1 326 2982 33 GLU CB C 26.438 0.40 1 327 2982 33 GLU CG C 33.370 0.40 1 328 2982 33 GLU N N 119.039 0.40 1 329 2983 34 VAL H H 8.313 0.04 1 330 2983 34 VAL HA H 3.754 0.04 1 331 2983 34 VAL HB H 2.162 0.04 1 332 2983 34 VAL HG1 H 1.060 0.04 2 333 2983 34 VAL HG2 H 0.931 0.04 2 334 2983 34 VAL C C 178.135 0.40 1 335 2983 34 VAL CA C 63.236 0.40 1 336 2983 34 VAL CB C 29.193 0.40 1 337 2983 34 VAL CG1 C 20.265 0.40 2 338 2983 34 VAL CG2 C 19.114 0.40 2 339 2983 34 VAL N N 119.175 0.40 1 340 2984 35 LEU H H 8.234 0.04 1 341 2984 35 LEU HA H 4.069 0.04 1 342 2984 35 LEU HB2 H 1.531 0.04 2 343 2984 35 LEU HB3 H 1.875 0.04 2 344 2984 35 LEU HG H 1.782 0.04 1 345 2984 35 LEU HD2 H 0.841 0.04 2 346 2984 35 LEU C C 178.322 0.40 1 347 2984 35 LEU CA C 54.807 0.40 1 348 2984 35 LEU CB C 38.921 0.40 1 349 2984 35 LEU CG C 24.023 0.40 1 350 2984 35 LEU CD2 C 20.741 0.40 2 351 2984 35 LEU N N 119.004 0.40 1 352 2985 36 GLN H H 8.128 0.04 1 353 2985 36 GLN HA H 4.149 0.04 1 354 2985 36 GLN HB2 H 2.109 0.04 2 355 2985 36 GLN HB3 H 2.109 0.04 2 356 2985 36 GLN HG2 H 2.381 0.04 2 357 2985 36 GLN HG3 H 2.381 0.04 2 358 2985 36 GLN HE21 H 7.456 0.04 2 359 2985 36 GLN HE22 H 6.850 0.04 2 360 2985 36 GLN C C 177.482 0.40 1 361 2985 36 GLN CA C 55.504 0.40 1 362 2985 36 GLN CB C 26.339 0.40 1 363 2985 36 GLN CG C 31.644 0.40 1 364 2985 36 GLN N N 116.713 0.40 1 365 2985 36 GLN NE2 N 111.220 0.40 1 366 2986 37 ASN H H 8.121 0.04 1 367 2986 37 ASN HA H 4.700 0.04 1 368 2986 37 ASN HB2 H 2.887 0.04 2 369 2986 37 ASN HB3 H 2.932 0.04 2 370 2986 37 ASN HD21 H 7.034 0.04 2 371 2986 37 ASN HD22 H 7.807 0.04 2 372 2986 37 ASN C C 176.350 0.40 1 373 2986 37 ASN CA C 52.045 0.40 1 374 2986 37 ASN CB C 36.439 0.40 1 375 2986 37 ASN N N 116.382 0.40 1 376 2986 37 ASN ND2 N 113.396 0.40 1 377 2987 38 GLN H H 8.147 0.04 1 378 2987 38 GLN HA H 4.341 0.04 1 379 2987 38 GLN HB2 H 2.195 0.04 2 380 2987 38 GLN HB3 H 2.195 0.04 2 381 2987 38 GLN HG2 H 2.394 0.04 2 382 2987 38 GLN HG3 H 2.394 0.04 2 383 2987 38 GLN HE21 H 7.591 0.04 2 384 2987 38 GLN HE22 H 6.763 0.04 2 385 2987 38 GLN C C 176.768 0.40 1 386 2987 38 GLN CA C 54.216 0.40 1 387 2987 38 GLN CB C 26.349 0.40 1 388 2987 38 GLN CG C 31.596 0.40 1 389 2987 38 GLN N N 117.882 0.40 1 390 2987 38 GLN NE2 N 111.498 0.40 1 391 2988 39 LEU H H 7.960 0.04 1 392 2988 39 LEU HA H 4.391 0.04 1 393 2988 39 LEU HB2 H 1.634 0.04 2 394 2988 39 LEU HB3 H 1.891 0.04 2 395 2988 39 LEU HG H 1.694 0.04 1 396 2988 39 LEU HD1 H 0.879 0.04 2 397 2988 39 LEU HD2 H 0.884 0.04 2 398 2988 39 LEU C C 177.471 0.40 1 399 2988 39 LEU CA C 52.688 0.40 1 400 2988 39 LEU CB C 39.681 0.40 1 401 2988 39 LEU CG C 24.240 0.40 1 402 2988 39 LEU CD1 C 22.415 0.40 2 403 2988 39 LEU CD2 C 20.809 0.40 2 404 2988 39 LEU N N 118.293 0.40 1 405 2989 40 GLY H H 7.816 0.04 1 406 2989 40 GLY HA2 H 3.920 0.04 2 407 2989 40 GLY HA3 H 3.920 0.04 2 408 2989 40 GLY C C 174.219 0.40 1 409 2989 40 GLY CA C 42.913 0.40 1 410 2989 40 GLY N N 107.693 0.40 1 411 2990 41 ILE H H 7.919 0.04 1 412 2990 41 ILE HA H 4.133 0.04 1 413 2990 41 ILE HB H 1.769 0.04 1 414 2990 41 ILE HG12 H 1.141 0.04 2 415 2990 41 ILE HG13 H 1.428 0.04 2 416 2990 41 ILE HG2 H 0.891 0.04 1 417 2990 41 ILE HD1 H 0.843 0.04 1 418 2990 41 ILE C C 175.586 0.40 1 419 2990 41 ILE CA C 58.068 0.40 1 420 2990 41 ILE CB C 35.858 0.40 1 421 2990 41 ILE CG1 C 24.516 0.40 1 422 2990 41 ILE CG2 C 14.780 0.40 1 423 2990 41 ILE CD1 C 10.582 0.40 1 424 2990 41 ILE N N 119.792 0.40 1 425 2991 42 ARG H H 8.324 0.04 1 426 2991 42 ARG HA H 4.646 0.04 1 427 2991 42 ARG HB2 H 1.830 0.04 2 428 2991 42 ARG HB3 H 1.830 0.04 2 429 2991 42 ARG HG2 H 1.655 0.04 2 430 2991 42 ARG HG3 H 1.655 0.04 2 431 2991 42 ARG HD2 H 3.191 0.04 2 432 2991 42 ARG HD3 H 3.191 0.04 2 433 2991 42 ARG CA C 50.791 0.40 1 434 2991 42 ARG CB C 27.768 0.40 1 435 2991 42 ARG CG C 24.206 0.40 1 436 2991 42 ARG CD C 40.763 0.40 1 437 2991 42 ARG N N 126.315 0.40 1 438 2992 43 PRO HA H 4.476 0.04 1 439 2992 43 PRO HB2 H 2.372 0.04 2 440 2992 43 PRO HB3 H 1.951 0.04 2 441 2992 43 PRO HG2 H 2.038 0.04 2 442 2992 43 PRO HG3 H 2.038 0.04 2 443 2992 43 PRO HD2 H 3.808 0.04 2 444 2992 43 PRO HD3 H 3.808 0.04 2 445 2992 43 PRO CA C 60.286 0.40 1 446 2992 43 PRO CB C 29.432 0.40 1 447 2992 43 PRO CG C 24.637 0.40 1 448 2992 43 PRO CD C 47.749 0.40 1 449 2993 44 PRO HA H 4.477 0.04 1 450 2993 44 PRO HB2 H 2.320 0.04 2 451 2993 44 PRO HB3 H 1.944 0.04 2 452 2993 44 PRO HG2 H 2.040 0.04 2 453 2993 44 PRO HG3 H 2.040 0.04 2 454 2993 44 PRO HD2 H 3.652 0.04 2 455 2993 44 PRO HD3 H 3.652 0.04 2 456 2993 44 PRO C C 176.999 0.40 1 457 2993 44 PRO CA C 59.944 0.40 1 458 2993 44 PRO CB C 28.873 0.40 1 459 2993 44 PRO CG C 24.487 0.40 1 460 2993 44 PRO CD C 47.513 0.40 1 461 2994 45 THR H H 8.270 0.04 1 462 2994 45 THR HA H 4.279 0.04 1 463 2994 45 THR HB H 4.216 0.04 1 464 2994 45 THR C C 173.869 0.40 1 465 2994 45 THR CA C 59.237 0.40 1 466 2994 45 THR CB C 67.047 0.40 1 467 2994 45 THR N N 115.037 0.40 1 468 2995 46 ARG H H 7.986 0.04 1 469 2995 46 ARG HA H 4.188 0.04 1 470 2995 46 ARG HB2 H 1.852 0.04 2 471 2995 46 ARG HB3 H 1.852 0.04 2 472 2995 46 ARG HG2 H 1.543 0.04 2 473 2995 46 ARG HG3 H 1.543 0.04 2 474 2995 46 ARG HD2 H 3.175 0.04 2 475 2995 46 ARG HD3 H 3.175 0.04 2 476 2995 46 ARG CA C 54.616 0.40 1 477 2995 46 ARG CB C 28.916 0.40 1 478 2995 46 ARG CG C 24.240 0.40 1 479 2995 46 ARG CD C 40.763 0.40 1 480 2995 46 ARG N N 128.300 0.40 1 481 2996 47 THR HA H 4.403 0.04 1 482 2996 47 THR HB H 4.272 0.04 1 483 2996 47 THR HG2 H 1.211 0.04 1 484 2996 47 THR C C 174.412 0.40 1 485 2996 47 THR CA C 59.022 0.40 1 486 2996 47 THR CB C 67.166 0.40 1 487 2996 47 THR CG2 C 18.881 0.40 1 488 2997 48 ALA H H 8.466 0.04 1 489 2997 48 ALA N N 121.032 0.40 1 490 3000 51 THR HA H 4.291 0.04 1 491 3000 51 THR HB H 4.150 0.04 1 492 3000 51 THR HG2 H 1.201 0.04 1 493 3000 51 THR C C 173.968 0.40 1 494 3000 51 THR CA C 58.663 0.40 1 495 3000 51 THR CB C 67.112 0.40 1 496 3000 51 THR CG2 C 18.577 0.40 1 497 3001 52 ASN H H 8.375 0.04 1 498 3001 52 ASN HA H 4.821 0.04 1 499 3001 52 ASN HB2 H 2.752 0.04 2 500 3001 52 ASN HB3 H 2.867 0.04 2 501 3001 52 ASN C C 174.361 0.40 1 502 3001 52 ASN CA C 50.746 0.40 1 503 3001 52 ASN CB C 36.501 0.40 1 504 3001 52 ASN N N 128.217 0.40 1 505 3002 53 SER H H 7.940 0.04 1 506 3002 53 SER HA H 3.841 0.04 1 507 3002 53 SER HB2 H 3.906 0.04 2 508 3002 53 SER HB3 H 3.906 0.04 2 509 3002 53 SER CA C 56.629 0.40 1 510 3002 53 SER CB C 60.033 0.40 1 511 3002 53 SER N N 121.578 0.40 1 stop_ save_