data_15880 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of Rab11-FIP2 C-terminal Coiled-coil Domain ; _BMRB_accession_number 15880 _BMRB_flat_file_name bmr15880.str _Entry_type original _Submission_date 2008-07-18 _Accession_date 2008-07-18 _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 Wei Jie . . 2 Liu Yuqi . . 3 Baleja James D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 245 "13C chemical shifts" 65 "15N chemical shifts" 37 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-27 update BMRB 'update entity/assembly name' 2009-02-13 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Disorder and structure in the Rab11 binding domain of Rab11 family interacting protein 2.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19119858 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wei Jie . . 2 Liu Yuqi . . 3 Bose Kakoli . . 4 Henry Gillian . . 5 Baleja Jim D. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 48 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 549 _Page_last 557 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Rab11-FIP2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity entity_2 $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 Rab11-FIP2 _Molecular_mass 5004.829 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 41 _Mol_residue_sequence ; GSLTYEEVLQELVKHKELLR RKDTHIRELEDYIDNLLVRV M ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 GLY 2 1 SER 3 2 LEU 4 3 THR 5 4 TYR 6 5 GLU 7 6 GLU 8 7 VAL 9 8 LEU 10 9 GLN 11 10 GLU 12 11 LEU 13 12 VAL 14 13 LYS 15 14 HIS 16 15 LYS 17 16 GLU 18 17 LEU 19 18 LEU 20 19 ARG 21 20 ARG 22 21 LYS 23 22 ASP 24 23 THR 25 24 HIS 26 25 ILE 27 26 ARG 28 27 GLU 29 28 LEU 30 29 GLU 31 30 ASP 32 31 TYR 33 32 ILE 34 33 ASP 35 34 ASN 36 35 LEU 37 36 LEU 38 37 VAL 39 38 ARG 40 39 VAL 41 40 MET stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-15 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 2GZD "Crystal Structure Of Rab11 In Complex With Rab11-Fip2" 95.12 107 100.00 100.00 3.48e-17 PDB 2GZH "Crystal Structure Of Rab11 In Complex With Rab11-Family Interacting Protein 2" 95.12 107 100.00 100.00 3.48e-17 PDB 2K6S "Structure Of Rab11-Fip2 C-Terminal Coiled-Coil Domain" 100.00 41 100.00 100.00 2.65e-18 PDB 3TSO "Structure Of The Cancer Associated Rab25 Protein In Complex With Fip2" 97.56 75 100.00 100.00 9.63e-18 PDB 4C4P "Crystal Structure Of Wild-type Rab11 Complexed To Fip2" 97.56 107 100.00 100.00 4.24e-18 DBJ BAA76785 "KIAA0941 protein [Homo sapiens]" 97.56 533 100.00 100.00 1.45e-16 DBJ BAE32923 "unnamed protein product [Mus musculus]" 97.56 529 100.00 100.00 2.16e-16 DBJ BAG09909 "RAB11 family-interacting protein 2 [synthetic construct]" 97.56 512 100.00 100.00 2.97e-16 GB AAH75073 "RAB11 family interacting protein 2 (class I) [Homo sapiens]" 97.56 512 100.00 100.00 2.97e-16 GB AAH75074 "RAB11 family interacting protein 2 (class I) [Homo sapiens]" 97.56 512 100.00 100.00 2.97e-16 GB AAH89010 "Rab11fip2 protein, partial [Mus musculus]" 97.56 386 100.00 100.00 3.73e-17 GB AAI39381 "RAB11 family interacting protein 2 (class I) [Mus musculus]" 97.56 529 100.00 100.00 2.16e-16 GB AAI39420 "RAB11 family interacting protein 2 (class I) [Mus musculus]" 97.56 529 100.00 100.00 2.16e-16 REF NP_001028344 "rab11 family-interacting protein 2 isoform 1 [Mus musculus]" 97.56 529 100.00 100.00 2.16e-16 REF NP_001100917 "rab11 family-interacting protein 2 [Rattus norvegicus]" 97.56 512 100.00 100.00 2.08e-16 REF NP_001157839 "rab11 family-interacting protein 2 isoform 2 [Mus musculus]" 97.56 370 100.00 100.00 2.50e-17 REF NP_001179700 "rab11 family-interacting protein 2 [Bos taurus]" 97.56 511 97.50 100.00 8.27e-16 REF NP_055719 "rab11 family-interacting protein 2 [Homo sapiens]" 97.56 512 100.00 100.00 2.97e-16 SP G3XA57 "RecName: Full=Rab11 family-interacting protein 2; Short=Rab11-FIP2" 97.56 512 100.00 100.00 2.86e-16 SP Q7L804 "RecName: Full=Rab11 family-interacting protein 2; Short=Rab11-FIP2; AltName: Full=NRip11" 97.56 512 100.00 100.00 2.97e-16 TPG DAA14748 "TPA: RAB11 family interacting protein 2 (class I) [Bos taurus]" 97.56 511 97.50 100.00 8.27e-16 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 10090 Eukaryota Metazoa Human sapien stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity 'recombinant technology' . Escherichia coli . pET19b 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 mM 'natural abundance' DSS 20 uM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' D2O 100 % '[U-100% 2H]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1.5 mM '[U-100% 15N]' DSS 20 uM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '[U-100% 2H]' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.8 mM '[U-100% 13C; U-100% 15N]' DSS 20 uM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_3 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_3 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_3 save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_3 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_3 save_ save_3D_CBCA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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' 0.08 . M pH 7.2 . pH pressure 1 . atm temperature 293 . 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 carbon' ppm 0 . direct . . . 1.000000000 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H COSY' '2D 1H-1H NOESY' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D HCCH-TOCSY' '3D CBCA(CO)NH' '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 $sample_3 $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 1 2 SER HA H 4.57 0.01 1 2 1 2 SER HB2 H 3.83 0.01 2 3 1 2 SER HB3 H 3.89 0.01 2 4 1 2 SER CA C 64.8 0.2 1 5 1 2 SER CB C 64.1 0.2 1 6 2 3 LEU H H 8.53 0.01 1 7 2 3 LEU HA H 4.7 0.01 1 8 2 3 LEU HB2 H 1.69 0.01 2 9 2 3 LEU HB3 H 1.65 0.01 2 10 2 3 LEU HD1 H 0.84 0.01 2 11 2 3 LEU HD2 H 0.84 0.01 2 12 2 3 LEU HG H 1.65 0.01 1 13 2 3 LEU CA C 54.7 0.2 1 14 2 3 LEU CB C 43 0.2 1 15 2 3 LEU N N 123.3 0.05 1 16 3 4 THR H H 9.52 0.01 1 17 3 4 THR HA H 4.83 0.01 1 18 3 4 THR HB H 4.51 0.01 1 19 3 4 THR HG2 H 1.42 0.01 1 20 3 4 THR CA C 61.3 0.2 1 21 3 4 THR CB C 71.1 0.2 1 22 3 4 THR N N 116.2 0.05 1 23 4 5 TYR H H 9.38 0.02 1 24 4 5 TYR HA H 4.12 0.02 1 25 4 5 TYR HB2 H 3.34 0.02 2 26 4 5 TYR HB3 H 3.12 0.02 2 27 4 5 TYR HD1 H 7.08 0.02 3 28 4 5 TYR HD2 H 7.08 0.02 3 29 4 5 TYR HE1 H 6.8 0.02 3 30 4 5 TYR HE2 H 6.8 0.02 3 31 4 5 TYR CA C 62.3 0.2 1 32 4 5 TYR CB C 38.6 0.2 1 33 4 5 TYR N N 121.6 0.05 1 34 5 6 GLU H H 9 0.01 1 35 5 6 GLU HA H 3.9 0.01 1 36 5 6 GLU HB2 H 2.15 0.01 2 37 5 6 GLU HB3 H 2 0.01 2 38 5 6 GLU HG2 H 2.55 0.01 2 39 5 6 GLU HG3 H 2.4 0.01 2 40 5 6 GLU CA C 60.5 0.2 1 41 5 6 GLU CB C 28.7 0.2 1 42 5 6 GLU N N 115.5 0.05 1 43 6 7 GLU H H 7.92 0.01 1 44 6 7 GLU HA H 4.06 0.01 1 45 6 7 GLU HB2 H 2.55 0.01 2 46 6 7 GLU HB3 H 2.55 0.01 2 47 6 7 GLU HG2 H 2.39 0.01 2 48 6 7 GLU HG3 H 2.39 0.01 2 49 6 7 GLU CA C 59.2 0.2 1 50 6 7 GLU CB C 30.4 0.2 1 51 6 7 GLU N N 118.9 0.05 1 52 7 8 VAL H H 8.59 0.01 1 53 7 8 VAL HA H 3.64 0.01 1 54 7 8 VAL HB H 1.96 0.01 1 55 7 8 VAL HG1 H 0.87 0.01 2 56 7 8 VAL HG2 H 0.73 0.01 2 57 7 8 VAL CA C 66.4 0.2 1 58 7 8 VAL CB C 30.8 0.2 1 59 7 8 VAL N N 119.3 0.05 1 60 8 9 LEU H H 8.23 0.01 1 61 8 9 LEU HA H 3.87 0.01 1 62 8 9 LEU HB2 H 1.53 0.01 2 63 8 9 LEU HB3 H 1.53 0.01 2 64 8 9 LEU HD1 H 0.81 0.01 2 65 8 9 LEU HD2 H 0.81 0.01 2 66 8 9 LEU HG H 0.84 0.01 1 67 8 9 LEU CA C 58.5 0.2 1 68 8 9 LEU CB C 41.1 0.2 1 69 8 9 LEU N N 120.6 0.05 1 70 9 10 GLN H H 7.91 0.01 1 71 9 10 GLN HA H 4.09 0.01 1 72 9 10 GLN HB2 H 2.29 0.01 2 73 9 10 GLN HB3 H 2.16 0.01 2 74 9 10 GLN HE21 H 6.96 0.01 1 75 9 10 GLN HE22 H 7.6 0.01 1 76 9 10 GLN HG2 H 2.55 0.01 2 77 9 10 GLN HG3 H 2.5 0.01 2 78 9 10 GLN CA C 58.5 0.2 1 79 9 10 GLN CB C 27.9 0.2 1 80 9 10 GLN N N 117.2 0.05 1 81 9 10 GLN NE2 N 111.2 0.01 1 82 10 11 GLU H H 8.2 0.01 1 83 10 11 GLU HA H 4.21 0.01 1 84 10 11 GLU HB2 H 2.27 0.01 2 85 10 11 GLU HB3 H 2.27 0.01 2 86 10 11 GLU HG2 H 2.41 0.01 2 87 10 11 GLU HG3 H 2.41 0.01 2 88 10 11 GLU CA C 58.7 0.2 1 89 10 11 GLU CB C 29.6 0.2 1 90 11 11 GLU N N 120.2 0.05 1 91 11 12 LEU HA H 3.91 0.01 1 92 11 12 LEU HB2 H 1.96 0.01 2 93 11 12 LEU HB3 H 1.45 0.01 2 94 11 12 LEU HD1 H 0.72 0.01 2 95 11 12 LEU HD2 H 0.48 0.01 2 96 11 12 LEU HG H 1.38 0.01 1 97 11 12 LEU CA C 58.9 0.2 1 98 11 12 LEU CB C 40.9 0.2 1 99 11 12 LEU N N 124.6 0.05 1 100 12 13 VAL H H 8.18 0.01 1 101 12 13 VAL HA H 3.5 0.01 1 102 12 13 VAL HB H 2.27 0.01 1 103 12 13 VAL CA C 67.3 0.2 1 104 12 13 VAL CB C 31.5 0.2 1 105 12 13 VAL N N 120.3 0.05 1 106 13 14 LYS H H 8.02 0.01 1 107 13 14 LYS HA H 4.08 0.01 1 108 13 14 LYS HB2 H 2.05 0.01 2 109 13 14 LYS HB3 H 2.05 0.01 2 110 13 14 LYS HE2 H 2.92 0.01 2 111 13 14 LYS HE3 H 2.83 0.01 2 112 13 14 LYS HG2 H 1.3 0.01 2 113 13 14 LYS HG3 H 1.3 0.01 2 114 13 14 LYS CA C 59.2 0.2 1 115 13 14 LYS CB C 31.5 0.2 1 116 13 14 LYS N N 118.7 0.05 1 117 14 15 HIS H H 8.58 0.01 1 118 14 15 HIS HA H 4.12 0.01 1 119 14 15 HIS HB2 H 3.22 0.01 1 120 14 15 HIS HB3 H 3.02 0.01 1 121 14 15 HIS HD2 H 6.67 0.05 1 122 14 15 HIS HE1 H 7.95 0.05 1 123 14 15 HIS CA C 61.9 0.2 1 124 14 15 HIS CB C 32 0.2 1 125 14 15 HIS N N 117.8 0.05 1 126 15 16 LYS H H 8.67 0.01 1 127 15 16 LYS HA H 4.22 0.01 1 128 15 16 LYS HB2 H 1.94 0.01 2 129 15 16 LYS HB3 H 1.94 0.01 2 130 15 16 LYS HD2 H 1.69 0.01 2 131 15 16 LYS HD3 H 1.69 0.01 2 132 15 16 LYS HE2 H 2.92 0.01 2 133 15 16 LYS HE3 H 2.76 0.01 2 134 15 16 LYS HG2 H 1.51 0.01 2 135 15 16 LYS HG3 H 1.51 0.01 2 136 15 16 LYS N N 120.3 0.05 1 137 16 17 GLU H H 7.91 0.01 1 138 16 17 GLU HA H 4.16 0.01 1 139 16 17 GLU HB2 H 2.08 0.01 2 140 16 17 GLU HB3 H 1.96 0.01 2 141 16 17 GLU N N 120 0.05 1 142 17 18 LEU H H 8.37 0.01 1 143 17 18 LEU HA H 4.67 0.01 1 144 17 18 LEU HB2 H 1.96 0.01 2 145 17 18 LEU HB3 H 1.96 0.01 2 146 17 18 LEU HD1 H 0.82 0.01 2 147 17 18 LEU HD2 H 0.82 0.01 2 148 17 18 LEU HG H 1.06 0.01 1 149 17 18 LEU CB C 37.3 0.2 1 150 17 18 LEU N N 121.2 0.05 1 151 18 19 LEU H H 8.45 0.01 1 152 18 19 LEU HA H 3.88 0.01 1 153 18 19 LEU HB2 H 1.58 0.01 4 154 18 19 LEU HB3 H 1.56 0.01 4 155 18 19 LEU HD1 H 0.84 0.01 2 156 18 19 LEU HD2 H 0.82 0.01 2 157 18 19 LEU HG H 1.54 0.01 4 158 18 19 LEU N N 119.3 0.05 1 159 19 20 ARG H H 7.62 0.01 1 160 19 20 ARG HA H 4.24 0.01 1 161 19 20 ARG HB2 H 2.07 0.01 2 162 19 20 ARG HB3 H 1.95 0.01 2 163 19 20 ARG HD2 H 3.32 0.01 2 164 19 20 ARG HD3 H 3.3 0.01 2 165 19 20 ARG HG2 H 1.8 0.01 2 166 19 20 ARG HG3 H 1.8 0.01 2 167 19 20 ARG CA C 59.3 0.2 1 168 19 20 ARG CB C 29.8 0.2 1 169 19 20 ARG N N 117.9 0.05 1 170 20 21 ARG H H 8 0.01 1 171 20 21 ARG HA H 4.12 0.01 1 172 20 21 ARG HB2 H 2.08 0.01 2 173 20 21 ARG HB3 H 1.95 0.01 2 174 20 21 ARG HD2 H 3.21 0.01 2 175 20 21 ARG HD3 H 3.21 0.01 2 176 20 21 ARG HG2 H 1.87 0.01 2 177 20 21 ARG HG3 H 1.87 0.01 2 178 20 21 ARG CA C 59.2 0.2 1 179 20 21 ARG CB C 29.4 0.2 1 180 20 21 ARG N N 118.3 0.05 1 181 21 22 LYS H H 8.6 0.01 1 182 21 22 LYS HA H 4.21 0.01 1 183 21 22 LYS HB2 H 1.86 0.01 2 184 21 22 LYS HB3 H 1.86 0.01 2 185 21 22 LYS HD2 H 1.68 0.01 4 186 21 22 LYS HD3 H 1.68 0.01 4 187 21 22 LYS HE2 H 2.98 0.01 2 188 21 22 LYS HE3 H 2.98 0.01 2 189 21 22 LYS HG2 H 1.42 0.01 4 190 21 22 LYS HG3 H 1.42 0.01 4 191 21 22 LYS CA C 59 0.2 1 192 21 22 LYS CB C 29.4 0.2 1 193 21 22 LYS N N 120.9 0.05 1 194 22 23 ASP H H 8.56 0.01 1 195 22 23 ASP HA H 4.65 0.01 1 196 22 23 ASP HB2 H 2.71 0.01 2 197 22 23 ASP HB3 H 2.65 0.01 2 198 22 23 ASP CA C 57.3 0.2 1 199 22 23 ASP CB C 40.2 0.2 1 200 22 23 ASP N N 119.5 0.05 1 201 23 24 THR H H 8.24 0.01 1 202 23 24 THR HA H 4.38 0.01 1 203 23 24 THR HB H 3.88 0.01 1 204 23 24 THR HG2 H 1.32 0.01 1 205 23 24 THR CA C 66.6 0.2 1 206 23 24 THR CB C 68.4 0.2 1 207 23 24 THR N N 117.8 0.05 1 208 24 25 HIS H H 7.97 0.01 1 209 24 25 HIS HA H 4.6 0.01 1 210 24 25 HIS HB2 H 3.09 0.01 2 211 24 25 HIS HB3 H 2.81 0.01 2 212 24 25 HIS HD2 H 6.96 0.01 1 213 24 25 HIS CA C 57 0.2 1 214 24 25 HIS CB C 32 0.2 1 215 24 25 HIS N N 122.1 0.05 1 216 25 26 ILE H H 8.76 0.01 1 217 25 26 ILE HA H 4.02 0.01 1 218 25 26 ILE HB H 1.78 0.01 1 219 25 26 ILE HG12 H 1.42 0.01 2 220 25 26 ILE HG13 H 1.1 0.01 2 221 25 26 ILE HG2 H 0.86 0.01 1 222 25 26 ILE CA C 61.3 0.2 1 223 25 26 ILE CB C 37.9 0.2 1 224 25 26 ILE N N 119.1 0.05 1 225 26 27 ARG H H 7.82 0.01 1 226 26 27 ARG HA H 4.21 0.01 1 227 26 27 ARG HB2 H 2.05 0.01 2 228 26 27 ARG HB3 H 1.81 0.01 2 229 26 27 ARG HD2 H 3.3 0.01 2 230 26 27 ARG HD3 H 3.23 0.01 2 231 26 27 ARG HG2 H 1.77 0.01 1 232 26 27 ARG HG3 H 1.67 0.01 2 233 26 27 ARG CA C 58.7 0.2 1 234 26 27 ARG CB C 29.4 0.2 1 235 26 27 ARG N N 118.3 0.05 1 236 27 28 GLU H H 8.02 0.01 1 237 27 28 GLU HA H 4.14 0.01 1 238 27 28 GLU HB2 H 2.42 0.01 2 239 27 28 GLU HB3 H 2.42 0.01 2 240 27 28 GLU HG2 H 2.61 0.01 2 241 27 28 GLU HG3 H 2.61 0.01 2 242 27 28 GLU CA C 60.5 0.2 1 243 27 28 GLU N N 118.6 0.05 1 244 28 29 LEU H H 8.37 0.01 1 245 28 29 LEU HA H 4.25 0.01 1 246 28 29 LEU HB2 H 1.55 0.01 4 247 28 29 LEU HB3 H 1.55 0.01 4 248 28 29 LEU HD1 H 0.72 0.01 1 249 28 29 LEU HD2 H 0.66 0.01 1 250 28 29 LEU HG H 1.5 0.01 4 251 28 29 LEU N N 121.2 0.05 1 252 29 30 GLU H H 8.91 0.01 1 253 29 30 GLU HA H 4.18 0.01 1 254 29 30 GLU HB2 H 2.06 0.01 2 255 29 30 GLU HB3 H 1.97 0.01 2 256 29 30 GLU CA C 60.1 0.2 1 257 29 30 GLU CB C 29.2 0.2 1 258 29 30 GLU N N 119 0.05 1 259 30 31 ASP H H 8.58 0.01 1 260 30 31 ASP HA H 4.42 0.01 1 261 30 31 ASP HB2 H 2.9 0.01 2 262 30 31 ASP HB3 H 2.7 0.01 2 263 30 31 ASP CA C 57 0.2 1 264 30 31 ASP N N 119.4 0.05 1 265 31 32 TYR H H 8.1 0.01 1 266 31 32 TYR HA H 4.52 0.01 1 267 31 32 TYR HB2 H 3 0.01 2 268 31 32 TYR HB3 H 3 0.01 2 269 31 32 TYR HD1 H 7.08 0.01 3 270 31 32 TYR HD2 H 7.08 0.01 3 271 31 32 TYR HE1 H 6.8 0.01 3 272 31 32 TYR HE2 H 6.8 0.01 3 273 31 32 TYR CA C 58.2 0.2 1 274 31 32 TYR N N 122.1 0.05 1 275 32 33 ILE HA H 4.07 0.01 1 276 32 33 ILE HB H 1.82 0.01 1 277 32 33 ILE HG12 H 1.28 0.01 2 278 32 33 ILE HG13 H 1.28 0.01 2 279 32 33 ILE HG2 H 0.86 0.01 1 280 32 33 ILE CA C 58.2 0.2 1 281 33 34 ASP H H 8.13 0.01 1 282 33 34 ASP HA H 4.38 0.01 1 283 33 34 ASP HB2 H 2.85 0.01 2 284 33 34 ASP HB3 H 2.65 0.01 2 285 33 34 ASP CA C 57.3 0.2 1 286 33 34 ASP CB C 40.6 0.2 1 287 33 34 ASP N N 118.1 0.05 1 288 34 35 ASN H H 7.79 0.01 1 289 34 35 ASN HA H 4.52 0.01 1 290 34 35 ASN HB2 H 2.92 0.01 2 291 34 35 ASN HB3 H 2.8 0.01 2 292 34 35 ASN HD21 H 7 0.01 2 293 34 35 ASN HD22 H 7.58 0.01 2 294 34 35 ASN CA C 55.3 0.2 1 295 34 35 ASN CB C 39.8 0.2 1 296 34 35 ASN N N 115.6 0.05 1 297 35 36 LEU HA H 3.75 0.01 1 298 35 36 LEU HB2 H 1.68 0.01 4 299 35 36 LEU HB3 H 1.68 0.01 4 300 35 36 LEU HD1 H 0.95 0.01 2 301 35 36 LEU HD2 H 0.95 0.01 2 302 35 36 LEU HG H 1.57 0.01 4 303 35 36 LEU CA C 56.3 0.2 1 304 36 37 LEU HA H 4.28 0.01 1 305 36 37 LEU HB2 H 1.6 0.01 4 306 36 37 LEU HB3 H 1.6 0.01 4 307 36 37 LEU HD1 H 0.92 0.01 2 308 36 37 LEU HD2 H 0.86 0.01 2 309 36 37 LEU HG H 1.6 0.01 4 310 36 37 LEU CA C 55.8 0.2 1 311 36 37 LEU CB C 42.3 0.2 1 312 37 38 VAL H H 7.5 0.1 1 313 37 38 VAL HA H 4.07 0.1 1 314 37 38 VAL HB H 2.05 0.1 1 315 37 38 VAL HG1 H 0.95 0.1 2 316 37 38 VAL HG2 H 1.01 0.1 2 317 37 38 VAL CA C 62.8 0.2 1 318 37 38 VAL CB C 33.6 0.2 1 319 37 38 VAL N N 115.9 0.05 1 320 38 39 ARG H H 7.92 0.01 1 321 38 39 ARG HA H 4.36 0.01 1 322 38 39 ARG HB2 H 1.86 0.01 2 323 38 39 ARG HB3 H 1.86 0.01 2 324 38 39 ARG HD2 H 3.21 0.01 2 325 38 39 ARG HD3 H 3.21 0.01 2 326 38 39 ARG HG2 H 1.75 0.01 2 327 38 39 ARG HG3 H 1.63 0.01 2 328 38 39 ARG CA C 60.5 0.2 1 329 38 39 ARG N N 121.3 0.05 1 330 39 40 VAL H H 8 0.01 1 331 39 40 VAL HA H 4.18 0.01 1 332 39 40 VAL HB H 2.16 0.01 1 333 39 40 VAL HG1 H 0.94 0.01 2 334 39 40 VAL HG2 H 0.94 0.01 2 335 39 40 VAL CA C 62.6 0.2 1 336 39 40 VAL CB C 32.6 0.2 1 337 39 40 VAL N N 119 0.05 1 338 40 41 MET H H 7.99 0.01 1 339 40 41 MET HA H 4.55 0.01 1 340 40 41 MET HB2 H 2.55 0.01 4 341 40 41 MET HB3 H 2.55 0.01 4 342 40 41 MET HE H 2.08 0.01 1 343 40 41 MET HG2 H 2.61 0.01 4 344 40 41 MET HG3 H 2.61 0.01 4 345 40 41 MET CA C 56.9 0.2 1 346 40 41 MET CB C 33.7 0.2 1 347 40 41 MET N N 128.4 0.05 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 153 '154,157' '185,186,189,190' '246,247,250' '298,299,302' '305,306,309' '340,341,343,344' stop_ save_