data_17536 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Molecular Determinants of Paralogue-Specific SUMO-SIM Recognition ; _BMRB_accession_number 17536 _BMRB_flat_file_name bmr17536.str _Entry_type original _Submission_date 2011-03-20 _Accession_date 2011-03-20 _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 Namanja Andrew . . 2 Li Yi-Jia . . 3 Su Yang . . 4 Wong Steven . . 5 Lu Jingjun . . 6 Colson Loren . . 7 Wu Chenggang . . 8 Li Shawn . . 9 Chen Yuan . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 178 "13C chemical shifts" 224 "15N chemical shifts" 92 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-03-08 update BMRB 'update entry citation' 2011-12-14 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Insights into High Affinity Small Ubiquitin-like Modifier (SUMO) Recognition by SUMO-interacting Motifs (SIMs) Revealed by a Combination of NMR and Peptide Array Analysis.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22147707 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Namanja Andrew T. . 2 Li Yi-Jia . . 3 Su Yang . . 4 Wong Steven . . 5 Lu Jingjun . . 6 Colson Loren T. . 7 Wu Chenggang . . 8 Li Shawn S.C. . 9 Chen Yuan . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 287 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3231 _Page_last 3240 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Complex of SUMO1 with RanBP2 M-IR2 SIM peptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SUMO1 $SUMO1 M-IR2 $M-IR2 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_SUMO1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SUMO1 _Molecular_mass 9099.442 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 97 _Mol_residue_sequence ; MSDQEAKPSTEDLGDKKEGE YIKLKVIGQDSSEIHFKVKM TTHLKKLKESYCQRQGVPMN SLRFLFEGQRIADNHTPKEL GMEEEDVIEVYQEQTGG ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 ASP 4 GLN 5 GLU 6 ALA 7 LYS 8 PRO 9 SER 10 THR 11 GLU 12 ASP 13 LEU 14 GLY 15 ASP 16 LYS 17 LYS 18 GLU 19 GLY 20 GLU 21 TYR 22 ILE 23 LYS 24 LEU 25 LYS 26 VAL 27 ILE 28 GLY 29 GLN 30 ASP 31 SER 32 SER 33 GLU 34 ILE 35 HIS 36 PHE 37 LYS 38 VAL 39 LYS 40 MET 41 THR 42 THR 43 HIS 44 LEU 45 LYS 46 LYS 47 LEU 48 LYS 49 GLU 50 SER 51 TYR 52 CYS 53 GLN 54 ARG 55 GLN 56 GLY 57 VAL 58 PRO 59 MET 60 ASN 61 SER 62 LEU 63 ARG 64 PHE 65 LEU 66 PHE 67 GLU 68 GLY 69 GLN 70 ARG 71 ILE 72 ALA 73 ASP 74 ASN 75 HIS 76 THR 77 PRO 78 LYS 79 GLU 80 LEU 81 GLY 82 MET 83 GLU 84 GLU 85 GLU 86 ASP 87 VAL 88 ILE 89 GLU 90 VAL 91 TYR 92 GLN 93 GLU 94 GLN 95 THR 96 GLY 97 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 BMRB 16611 SUMO1 100.00 97 100.00 100.00 1.26e-63 BMRB 25299 entity 100.00 97 100.00 100.00 1.26e-63 PDB 1A5R "Structure Determination Of The Small Ubiquitin-Related Modifier Sumo-1, Nmr, 10 Structures" 100.00 103 100.00 100.00 1.56e-63 PDB 1TGZ "Structure Of Human Senp2 In Complex With Sumo-1" 82.47 80 100.00 100.00 1.32e-50 PDB 1WYW "Crystal Structure Of Sumo1-Conjugated Thymine Dna Glycosylase" 100.00 97 100.00 100.00 1.26e-63 PDB 1Y8R "Sumo E1 Activating Enzyme Sae1-Sae2-Sumo1-Mg-Atp Complex" 100.00 97 100.00 100.00 1.26e-63 PDB 1Z5S "Crystal Structure Of A Complex Between Ubc9, Sumo-1, Rangap1 And Nup358RANBP2" 82.47 82 100.00 100.00 1.49e-50 PDB 2ASQ "Solution Structure Of Sumo-1 In Complex With A Sumo-Binding Motif (Sbm)" 100.00 97 100.00 100.00 1.26e-63 PDB 2BF8 "Crystal Structure Of Sumo Modified Ubiquitin Conjugating Enzyme E2-25k" 79.38 77 100.00 100.00 1.44e-48 PDB 2G4D "Crystal Structure Of Human Senp1 Mutant (C603s) In Complex With Sumo-1" 80.41 78 100.00 100.00 3.30e-49 PDB 2IO2 "Crystal Structure Of Human Senp2 In Complex With Rangap1-sumo-1" 82.47 82 100.00 100.00 1.49e-50 PDB 2IY0 "Senp1 (Mutant) Sumo1 Rangap" 80.41 82 100.00 100.00 2.78e-49 PDB 2IY1 "Senp1 (Mutant) Full Length Sumo1" 80.41 83 100.00 100.00 3.56e-49 PDB 2KQS "Phosphorylation Of Sumo-interacting Motif By Ck2 Enhances Daxx Sumo Binding Activity" 100.00 99 100.00 100.00 1.52e-63 PDB 2LAS "Molecular Determinants Of Paralogue-Specific Sumo-Sim Recognition" 80.41 78 100.00 100.00 3.30e-49 PDB 2MW5 "Backbone Fold Of Human Small Ubiquitin Like Modifier Protein-1 (sumo- 1) Based On Prot3d-nmr Approach" 100.00 97 100.00 100.00 1.26e-63 PDB 2PE6 "Non-Covalent Complex Between Human Sumo-1 And Human Ubc9" 100.00 97 100.00 100.00 1.26e-63 PDB 2UYZ "Non-Covalent Complex Between Ubc9 And Sumo1" 80.41 79 100.00 100.00 3.01e-49 PDB 2VRR "Structure Of Sumo Modified Ubc9" 80.41 79 100.00 100.00 3.01e-49 PDB 3KYC "Human Sumo E1 Complex With A Sumo1-Amp Mimic" 100.00 97 98.97 98.97 1.35e-62 PDB 3KYD "Human Sumo E1~sumo1-amp Tetrahedral Intermediate Mimic" 98.97 115 98.96 98.96 9.27e-62 PDB 3RZW "Crystal Structure Of The Monobody Ysmb-9 Bound To Human Sumo1" 100.00 99 98.97 98.97 1.64e-62 PDB 3UIP "Complex Between Human Rangap1-sumo1, Ubc9 And The Ir1 Domain From Ranbp2 Containing Ir2 Motif Ii" 82.47 80 100.00 100.00 1.32e-50 PDB 4WJN "Crystal Structure Of Sumo1 In Complex With Phosphorylated Pml" 83.51 83 98.77 98.77 3.87e-50 PDB 4WJO "Crystal Structure Of Sumo1 In Complex With Pml" 83.51 83 98.77 98.77 3.87e-50 PDB 4WJP "Crystal Structure Of Sumo1 In Complex With Phosphorylated Daxx" 83.51 83 98.77 98.77 3.87e-50 PDB 4WJQ "Crystal Structure Of Sumo1 In Complex With Daxx" 83.51 83 98.77 98.77 3.87e-50 DBJ BAB22172 "unnamed protein product [Mus musculus]" 100.00 101 100.00 100.00 1.04e-63 DBJ BAB27379 "unnamed protein product [Mus musculus]" 100.00 101 100.00 100.00 1.04e-63 DBJ BAB93477 "ubiquitin-homology domain protein PIC1 [Homo sapiens]" 100.00 101 100.00 100.00 1.04e-63 DBJ BAC40739 "unnamed protein product [Mus musculus]" 100.00 101 100.00 100.00 1.04e-63 DBJ BAE35024 "unnamed protein product [Mus musculus]" 100.00 101 100.00 100.00 1.04e-63 EMBL CAA67898 "SMT3C protein [Homo sapiens]" 100.00 101 100.00 100.00 1.04e-63 EMBL CAG31129 "hypothetical protein RCJMB04_2j18 [Gallus gallus]" 100.00 101 97.94 97.94 2.64e-62 EMBL CAG46944 "UBL1 [Homo sapiens]" 100.00 101 100.00 100.00 1.04e-63 EMBL CAG46953 "UBL1 [Homo sapiens]" 100.00 101 100.00 100.00 1.04e-63 EMBL CAH92616 "hypothetical protein [Pongo abelii]" 100.00 101 100.00 100.00 1.04e-63 GB AAB39999 "sentrin [Homo sapiens]" 100.00 101 100.00 100.00 1.04e-63 GB AAB40388 "ubiquitin-homology domain protein PIC1 [Homo sapiens]" 100.00 101 100.00 100.00 1.04e-63 GB AAB40390 "gap modifying protein 1 [Homo sapiens]" 100.00 101 100.00 100.00 1.04e-63 GB AAC39959 "ubiquitin-homology domain protein [Mus musculus]" 100.00 101 100.00 100.00 1.04e-63 GB AAC50733 "similar to ubiquitin and to yeast Smt3p (suppressor of MIF2); Method: conceptual translation supplied by author [Homo sapiens]" 100.00 101 100.00 100.00 1.04e-63 REF NP_001005781 "small ubiquitin-related modifier 1 isoform a precursor [Homo sapiens]" 100.00 101 100.00 100.00 1.04e-63 REF NP_001005782 "small ubiquitin-related modifier 1 isoform b precursor [Homo sapiens]" 71.13 76 100.00 100.00 9.67e-43 REF NP_001009672 "small ubiquitin-related modifier 1 precursor [Rattus norvegicus]" 100.00 101 100.00 100.00 1.04e-63 REF NP_001030535 "small ubiquitin-related modifier 1 precursor [Bos taurus]" 100.00 101 100.00 100.00 1.04e-63 REF NP_001106146 "small ubiquitin-related modifier 1 precursor [Sus scrofa]" 100.00 101 100.00 100.00 1.04e-63 SP A7WLH8 "RecName: Full=Small ubiquitin-related modifier 1; Short=SUMO-1; Flags: Precursor" 100.00 101 100.00 100.00 1.04e-63 SP P63165 "RecName: Full=Small ubiquitin-related modifier 1; Short=SUMO-1; AltName: Full=GAP-modifying protein 1; Short=GMP1; AltName: Ful" 100.00 101 100.00 100.00 1.04e-63 SP P63166 "RecName: Full=Small ubiquitin-related modifier 1; Short=SUMO-1; AltName: Full=SMT3 homolog 3; AltName: Full=Ubiquitin-homology " 100.00 101 100.00 100.00 1.04e-63 SP Q2EF74 "RecName: Full=Small ubiquitin-related modifier 1; Short=SUMO-1; Flags: Precursor" 100.00 101 100.00 100.00 1.13e-63 SP Q5E9D1 "RecName: Full=Small ubiquitin-related modifier 1; Short=SUMO-1; Flags: Precursor" 100.00 101 100.00 100.00 1.04e-63 TPG DAA32560 "TPA: small ubiquitin-related modifier 1 precursor [Bos taurus]" 100.00 101 100.00 100.00 1.04e-63 stop_ save_ save_M-IR2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common M-IR2_peptide _Molecular_mass 1616.870 _Mol_thiol_state 'not present' _Details . _Residue_count 13 _Mol_residue_sequence DNEIEVIIVWEKK loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2705 ASP 2 2706 ASN 3 2707 GLU 4 2708 ILE 5 2709 GLU 6 2710 VAL 7 2711 ILE 8 2712 ILE 9 2713 VAL 10 2714 TRP 11 2715 GLU 12 2716 LYS 13 2717 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SUMO1 Human 9606 Eukaryota Metazoa Homo sapiens $M-IR2 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 $SUMO1 'recombinant technology' . . . BL21(DE3) pET11 $M-IR2 'chemical synthesis' . . . . . 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 $SUMO1 0.5 mM '[U-13C; U-15N; U-2H]' $M-IR2 1.0 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SUMO1 0.5 mM '[U-15N]; perdeuterated' $M-IR2 0.6 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SUMO1 0.6 mM '[U-15N; U-2H]' $M-IR2 0.4 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.113 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_HADDOCK _Saveframe_category software _Name HADDOCK _Version 2.0 loop_ _Vendor _Address _Electronic_address Bonvin . . stop_ loop_ _Task 'structure solution' 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 refinement analysis stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'cryogenic probe' 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_3D_HN(CO)CACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_15N-edited_NOESYHSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-edited NOESYHSQC' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_aromatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_3 save_ save_2D_1H-1H_TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_3 save_ save_2D_1H-1H_TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC-TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC-TOCSY' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 6.8 . pH pressure 1 . atm 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 H 1 'methyl protons' ppm 0.00 external direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HN(CO)CACB' '3D HNCACB' '3D 15N-edited NOESYHSQC' '2D 1H-1H TOCSY' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '2D 1H-13C HSQC-TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name SUMO1 _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 1 MET CA C 55.302 0.010 1 2 1 1 MET CB C 31.712 0.186 1 3 2 2 SER H H 8.403 0.003 1 4 2 2 SER CA C 58.021 0.043 1 5 2 2 SER CB C 63.127 0.053 1 6 2 2 SER N N 116.863 0.038 1 7 3 3 ASP H H 8.416 0.004 1 8 3 3 ASP CA C 54.245 0.192 1 9 3 3 ASP CB C 40.137 0.104 1 10 3 3 ASP N N 122.150 0.141 1 11 4 4 GLN H H 8.240 0.003 1 12 4 4 GLN CA C 55.591 0.012 1 13 4 4 GLN CB C 28.501 0.150 1 14 4 4 GLN N N 119.654 0.023 1 15 5 5 GLU H H 8.246 0.002 1 16 5 5 GLU CA C 55.905 0.150 1 17 5 5 GLU CB C 29.285 0.167 1 18 5 5 GLU N N 121.372 0.033 1 19 6 6 ALA H H 8.221 0.003 1 20 6 6 ALA CA C 51.816 0.103 1 21 6 6 ALA CB C 18.095 0.174 1 22 6 6 ALA N N 125.157 0.031 1 23 7 7 LYS H H 8.261 0.003 1 24 7 7 LYS CA C 53.627 0.280 1 25 7 7 LYS CB C 31.407 0.280 1 26 7 7 LYS N N 122.199 0.045 1 27 8 8 PRO CA C 62.971 0.169 1 28 8 8 PRO CB C 31.002 0.168 1 29 9 9 SER H H 8.546 0.003 1 30 9 9 SER CA C 57.685 0.120 1 31 9 9 SER CB C 63.075 0.073 1 32 9 9 SER N N 116.665 0.017 1 33 10 10 THR H H 8.207 0.001 1 34 10 10 THR CA C 61.510 0.065 1 35 10 10 THR CB C 68.933 0.058 1 36 10 10 THR N N 115.608 0.021 1 37 11 11 GLU H H 8.359 0.002 1 38 11 11 GLU CA C 56.094 0.145 1 39 11 11 GLU CB C 29.355 0.184 1 40 11 11 GLU N N 122.691 0.033 1 41 12 12 ASP H H 8.364 0.003 1 42 12 12 ASP CA C 53.789 0.026 1 43 12 12 ASP CB C 40.455 0.070 1 44 12 12 ASP N N 121.800 0.030 1 45 13 13 LEU H H 8.314 0.005 1 46 13 13 LEU CA C 54.928 0.114 1 47 13 13 LEU CB C 40.930 0.136 1 48 13 13 LEU N N 123.492 0.015 1 49 14 14 GLY H H 8.409 0.003 1 50 14 14 GLY CA C 44.972 0.137 1 51 14 14 GLY N N 108.900 0.016 1 52 15 15 ASP H H 8.242 0.008 1 53 15 15 ASP CA C 53.859 0.280 1 54 15 15 ASP CB C 40.530 0.280 1 55 15 15 ASP N N 120.554 0.023 1 56 16 16 LYS CA C 55.654 0.062 1 57 16 16 LYS CB C 31.097 0.280 1 58 17 17 LYS H H 8.387 0.003 1 59 17 17 LYS CA C 55.959 0.108 1 60 17 17 LYS CB C 31.510 0.155 1 61 17 17 LYS N N 122.439 0.034 1 62 18 18 GLU H H 8.479 0.002 1 63 18 18 GLU CA C 56.379 0.098 1 64 18 18 GLU CB C 29.168 0.182 1 65 18 18 GLU N N 121.817 0.026 1 66 19 19 GLY H H 8.448 0.002 1 67 19 19 GLY CA C 44.752 0.186 1 68 19 19 GLY N N 109.532 0.019 1 69 20 20 GLU H H 8.217 0.001 1 70 20 20 GLU CA C 56.290 0.159 1 71 20 20 GLU CB C 29.828 0.123 1 72 20 20 GLU N N 119.692 0.017 1 73 21 21 TYR H H 8.286 0.003 1 74 21 21 TYR CA C 57.147 0.068 1 75 21 21 TYR CB C 40.823 0.073 1 76 21 21 TYR N N 118.396 0.073 1 77 22 22 ILE H H 9.062 0.006 1 78 22 22 ILE CA C 59.199 0.280 1 79 22 22 ILE CB C 41.725 0.002 1 80 22 22 ILE N N 116.826 0.043 1 81 23 23 LYS H H 8.626 0.004 1 82 23 23 LYS CA C 54.061 0.280 1 83 23 23 LYS CB C 32.594 0.280 1 84 23 23 LYS N N 125.020 0.061 1 85 24 24 LEU H H 9.235 0.005 1 86 24 24 LEU CA C 52.143 0.251 1 87 24 24 LEU N N 125.519 0.015 1 88 25 25 LYS H H 8.769 0.009 1 89 25 25 LYS CA C 54.978 0.098 1 90 25 25 LYS CB C 33.058 0.101 1 91 25 25 LYS N N 120.608 0.059 1 92 26 26 VAL H H 9.330 0.003 1 93 26 26 VAL CA C 61.238 0.060 1 94 26 26 VAL CB C 31.020 0.113 1 95 26 26 VAL N N 124.031 0.044 1 96 27 27 ILE H H 8.996 0.007 1 97 27 27 ILE CA C 59.748 0.105 1 98 27 27 ILE CB C 39.649 0.529 1 99 27 27 ILE N N 128.203 0.056 1 100 28 28 GLY H H 8.520 0.004 1 101 28 28 GLY CA C 43.526 0.083 1 102 28 28 GLY N N 113.380 0.047 1 103 29 29 GLN H H 8.683 0.002 1 104 29 29 GLN CA C 57.113 0.064 1 105 29 29 GLN CB C 27.723 0.206 1 106 29 29 GLN N N 120.798 0.026 1 107 30 30 ASP H H 8.427 0.003 1 108 30 30 ASP CA C 52.889 0.175 1 109 30 30 ASP CB C 39.011 0.143 1 110 30 30 ASP N N 118.553 0.071 1 111 31 31 SER H H 7.998 0.002 1 112 31 31 SER CA C 60.317 0.050 1 113 31 31 SER CB C 61.567 0.074 1 114 31 31 SER N N 111.431 0.027 1 115 32 32 SER H H 7.981 0.006 1 116 32 32 SER CA C 58.422 0.034 1 117 32 32 SER CB C 63.318 0.007 1 118 32 32 SER N N 117.290 0.025 1 119 33 33 GLU H H 8.661 0.011 1 120 33 33 GLU CA C 55.679 0.137 1 121 33 33 GLU CB C 32.140 0.280 1 122 33 33 GLU N N 121.975 0.029 1 123 34 34 ILE H H 8.912 0.084 1 124 34 34 ILE N N 124.052 0.245 1 125 35 35 HIS H H 9.311 0.426 1 126 35 35 HIS CB C 33.257 0.280 1 127 35 35 HIS N N 126.451 0.682 1 128 36 36 PHE H H 9.521 0.006 1 129 36 36 PHE N N 121.806 0.017 1 130 37 37 LYS H H 9.572 0.004 1 131 37 37 LYS CA C 55.715 0.280 1 132 37 37 LYS CB C 33.375 0.280 1 133 37 37 LYS N N 121.707 0.052 1 134 38 38 VAL H H 9.127 0.010 1 135 38 38 VAL CA C 58.634 0.050 1 136 38 38 VAL CB C 34.833 0.016 1 137 38 38 VAL N N 120.042 0.078 1 138 39 39 LYS H H 8.112 0.128 1 139 39 39 LYS CA C 56.199 0.280 1 140 39 39 LYS CB C 31.498 0.191 1 141 39 39 LYS N N 123.275 0.359 1 142 40 40 MET H H 8.436 0.003 1 143 40 40 MET CA C 56.982 0.062 1 144 40 40 MET CB C 30.542 0.256 1 145 40 40 MET N N 119.217 0.093 1 146 41 41 THR H H 6.958 0.007 1 147 41 41 THR CA C 59.606 0.280 1 148 41 41 THR CB C 68.156 0.070 1 149 41 41 THR N N 126.854 0.422 1 150 42 42 THR H H 7.452 0.006 1 151 42 42 THR CB C 69.362 0.280 1 152 42 42 THR N N 122.773 0.041 1 153 43 43 HIS H H 8.544 0.005 1 154 43 43 HIS CA C 55.718 0.054 1 155 43 43 HIS CB C 29.072 0.280 1 156 43 43 HIS N N 124.643 0.014 1 157 44 44 LEU H H 9.406 0.002 1 158 44 44 LEU CA C 57.612 0.280 1 159 44 44 LEU CB C 39.728 0.280 1 160 44 44 LEU N N 124.399 0.030 1 161 45 45 LYS H H 8.871 0.007 1 162 45 45 LYS N N 122.482 0.043 1 163 46 46 LYS H H 8.202 0.004 1 164 46 46 LYS N N 114.179 0.032 1 165 47 47 LEU H H 6.773 0.003 1 166 47 47 LEU CA C 57.776 0.129 1 167 47 47 LEU CB C 41.521 0.280 1 168 47 47 LEU N N 120.590 0.040 1 169 48 48 LYS H H 7.643 0.005 1 170 48 48 LYS CA C 59.258 0.035 1 171 48 48 LYS CB C 31.121 0.186 1 172 48 48 LYS N N 118.663 0.079 1 173 49 49 GLU H H 8.573 0.003 1 174 49 49 GLU CB C 29.110 0.280 1 175 49 49 GLU N N 117.638 0.076 1 176 50 50 SER H H 7.402 0.002 1 177 50 50 SER N N 114.362 0.032 1 178 51 51 TYR H H 8.770 0.004 1 179 51 51 TYR CA C 63.014 0.044 1 180 51 51 TYR CB C 37.763 0.209 1 181 51 51 TYR N N 120.627 0.049 1 182 52 52 CYS H H 8.814 0.005 1 183 52 52 CYS CA C 64.636 0.052 1 184 52 52 CYS CB C 25.452 0.167 1 185 52 52 CYS N N 117.068 0.025 1 186 53 53 GLN H H 8.357 0.002 1 187 53 53 GLN CA C 58.386 0.019 1 188 53 53 GLN CB C 27.352 0.335 1 189 53 53 GLN N N 119.373 0.025 1 190 54 54 ARG H H 7.932 0.005 1 191 54 54 ARG CA C 57.131 0.042 1 192 54 54 ARG CB C 28.037 0.171 1 193 54 54 ARG N N 120.169 0.078 1 194 55 55 GLN H H 7.869 0.004 1 195 55 55 GLN CA C 55.016 0.086 1 196 55 55 GLN CB C 28.691 0.170 1 197 55 55 GLN N N 114.184 0.069 1 198 56 56 GLY H H 7.935 0.003 1 199 56 56 GLY CA C 46.004 0.188 1 200 56 56 GLY N N 109.634 0.026 1 201 57 57 VAL H H 7.680 0.003 1 202 57 57 VAL CA C 57.215 0.280 1 203 57 57 VAL CB C 32.205 0.280 1 204 57 57 VAL N N 112.345 0.070 1 205 58 58 PRO CA C 61.840 0.107 1 206 58 58 PRO CB C 31.147 0.057 1 207 59 59 MET H H 8.991 0.003 1 208 59 59 MET CA C 57.840 0.084 1 209 59 59 MET CB C 31.677 0.110 1 210 59 59 MET N N 124.540 0.042 1 211 60 60 ASN H H 8.412 0.004 1 212 60 60 ASN CA C 53.605 0.038 1 213 60 60 ASN CB C 36.512 0.084 1 214 60 60 ASN N N 113.019 0.082 1 215 61 61 SER H H 7.938 0.002 1 216 61 61 SER CA C 59.328 0.089 1 217 61 61 SER CB C 64.220 0.069 1 218 61 61 SER N N 113.126 0.028 1 219 62 62 LEU H H 7.264 0.004 1 220 62 62 LEU CA C 53.251 0.160 1 221 62 62 LEU CB C 45.202 0.119 1 222 62 62 LEU N N 120.885 0.046 1 223 63 63 ARG H H 9.050 0.003 1 224 63 63 ARG CA C 53.970 0.106 1 225 63 63 ARG CB C 32.045 0.159 1 226 63 63 ARG N N 120.159 0.027 1 227 64 64 PHE H H 8.880 0.003 1 228 64 64 PHE CA C 55.866 0.086 1 229 64 64 PHE CB C 39.765 0.073 1 230 64 64 PHE N N 122.440 0.031 1 231 65 65 LEU H H 9.773 0.002 1 232 65 65 LEU CA C 53.405 0.092 1 233 65 65 LEU CB C 45.205 0.075 1 234 65 65 LEU N N 124.383 0.031 1 235 66 66 PHE H H 9.020 0.004 1 236 66 66 PHE CA C 55.779 0.097 1 237 66 66 PHE CB C 40.857 0.122 1 238 66 66 PHE N N 119.605 0.029 1 239 67 67 GLU H H 9.372 0.001 1 240 67 67 GLU CA C 56.322 0.165 1 241 67 67 GLU CB C 25.900 0.203 1 242 67 67 GLU N N 129.259 0.024 1 243 68 68 GLY H H 8.852 0.002 1 244 68 68 GLY CA C 44.815 0.152 1 245 68 68 GLY N N 106.230 0.497 1 246 69 69 GLN H H 8.012 0.002 1 247 69 69 GLN CA C 53.507 0.007 1 248 69 69 GLN CB C 29.775 0.174 1 249 69 69 GLN N N 120.665 0.026 1 250 70 70 ARG H H 8.798 0.003 1 251 70 70 ARG CA C 56.836 0.028 1 252 70 70 ARG CB C 29.377 0.167 1 253 70 70 ARG N N 124.728 0.034 1 254 71 71 ILE H H 8.963 0.003 1 255 71 71 ILE CA C 61.022 0.117 1 256 71 71 ILE CB C 37.926 0.167 1 257 71 71 ILE N N 126.508 0.036 1 258 72 72 ALA H H 10.898 0.008 1 259 72 72 ALA CA C 50.184 0.137 1 260 72 72 ALA CB C 17.562 0.104 1 261 72 72 ALA N N 112.644 0.511 1 262 73 73 ASP H H 8.703 0.002 1 263 73 73 ASP CA C 56.541 0.095 1 264 73 73 ASP CB C 39.479 0.162 1 265 73 73 ASP N N 120.048 0.025 1 266 74 74 ASN H H 7.816 0.004 1 267 74 74 ASN CA C 51.678 0.191 1 268 74 74 ASN CB C 36.682 0.150 1 269 74 74 ASN N N 109.993 0.018 1 270 75 75 HIS H H 7.130 0.004 1 271 75 75 HIS CA C 56.092 0.135 1 272 75 75 HIS CB C 32.717 0.192 1 273 75 75 HIS N N 119.905 0.021 1 274 76 76 THR H H 7.230 0.005 1 275 76 76 THR CA C 57.324 0.280 1 276 76 76 THR CB C 69.679 0.280 1 277 76 76 THR N N 108.552 0.041 1 278 77 77 PRO CA C 65.272 0.155 1 279 77 77 PRO CB C 31.616 0.149 1 280 78 78 LYS H H 8.021 0.004 1 281 78 78 LYS CA C 58.496 0.069 1 282 78 78 LYS CB C 31.646 0.153 1 283 78 78 LYS N N 115.253 0.048 1 284 79 79 GLU H H 7.992 0.005 1 285 79 79 GLU CA C 58.384 0.024 1 286 79 79 GLU CB C 29.247 0.150 1 287 79 79 GLU N N 120.837 0.028 1 288 80 80 LEU H H 7.507 0.003 1 289 80 80 LEU CA C 54.040 0.162 1 290 80 80 LEU CB C 41.395 0.041 1 291 80 80 LEU N N 115.222 0.036 1 292 81 81 GLY H H 7.656 0.003 1 293 81 81 GLY CA C 45.929 0.115 1 294 81 81 GLY N N 108.030 0.023 1 295 82 82 MET H H 7.646 0.003 1 296 82 82 MET CA C 56.371 0.110 1 297 82 82 MET CB C 33.507 0.172 1 298 82 82 MET N N 117.690 0.041 1 299 83 83 GLU H H 9.316 0.004 1 300 83 83 GLU CA C 53.479 0.103 1 301 83 83 GLU CB C 32.756 0.129 1 302 83 83 GLU N N 121.031 0.040 1 303 84 84 GLU H H 8.303 0.004 1 304 84 84 GLU CA C 57.859 0.085 1 305 84 84 GLU CB C 28.902 0.177 1 306 84 84 GLU N N 119.223 0.021 1 307 85 85 GLU H H 9.445 0.005 1 308 85 85 GLU CA C 59.035 0.090 1 309 85 85 GLU CB C 25.627 0.186 1 310 85 85 GLU N N 118.921 0.060 1 311 86 86 ASP H H 8.170 0.003 1 312 86 86 ASP CA C 55.429 0.019 1 313 86 86 ASP CB C 41.297 0.069 1 314 86 86 ASP N N 120.152 0.073 1 315 87 87 VAL H H 8.189 0.004 1 316 87 87 VAL CA C 61.006 0.070 1 317 87 87 VAL CB C 34.159 0.143 1 318 87 87 VAL N N 117.258 0.052 1 319 88 88 ILE H H 9.308 0.003 1 320 88 88 ILE CA C 59.208 0.012 1 321 88 88 ILE CB C 40.002 0.075 1 322 88 88 ILE N N 127.588 0.101 1 323 89 89 GLU H H 8.878 0.002 1 324 89 89 GLU CA C 54.528 0.157 1 325 89 89 GLU CB C 32.319 0.179 1 326 89 89 GLU N N 125.759 0.038 1 327 90 90 VAL H H 7.842 0.003 1 328 90 90 VAL CA C 59.268 0.021 1 329 90 90 VAL CB C 33.075 0.177 1 330 90 90 VAL N N 119.884 0.035 1 331 91 91 TYR H H 8.575 0.006 1 332 91 91 TYR CA C 55.741 0.036 1 333 91 91 TYR CB C 41.643 0.125 1 334 91 91 TYR N N 124.563 0.043 1 335 92 92 GLN H H 8.745 0.005 1 336 92 92 GLN CA C 55.721 0.015 1 337 92 92 GLN CB C 28.356 0.176 1 338 92 92 GLN N N 120.648 0.029 1 339 93 93 GLU H H 8.435 0.003 1 340 93 93 GLU CA C 55.591 0.130 1 341 93 93 GLU CB C 29.456 0.173 1 342 93 93 GLU N N 124.997 0.028 1 343 94 94 GLN H H 8.752 0.004 1 344 94 94 GLN CA C 55.362 0.038 1 345 94 94 GLN CB C 28.609 0.130 1 346 94 94 GLN N N 122.830 0.042 1 347 95 95 THR H H 8.370 0.002 1 348 95 95 THR CA C 61.600 0.151 1 349 95 95 THR CB C 69.218 0.073 1 350 95 95 THR N N 116.050 0.018 1 351 96 96 GLY H H 8.471 0.003 1 352 96 96 GLY CA C 44.719 0.161 1 353 96 96 GLY N N 111.777 0.022 1 354 97 97 GLY H H 7.991 0.002 1 355 97 97 GLY CA C 45.530 0.280 1 356 97 97 GLY N N 115.445 0.025 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HN(CO)CACB' '3D HNCACB' '3D 15N-edited NOESYHSQC' '2D 1H-1H TOCSY' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '2D 1H-13C HSQC-TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name M-IR2 _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 2705 1 ASP HA H 4.229 0.007 1 2 2705 1 ASP HB2 H 2.803 0.008 2 3 2705 1 ASP HB3 H 2.702 0.011 2 4 2705 1 ASP CA C 53.056 0.280 1 5 2705 1 ASP CB C 40.355 0.014 1 6 2706 2 ASN H H 7.642 0.008 1 7 2706 2 ASN HA H 4.689 0.010 1 8 2706 2 ASN HB2 H 2.871 0.007 2 9 2706 2 ASN HB3 H 2.762 0.005 2 10 2706 2 ASN CA C 53.002 0.280 1 11 2706 2 ASN CB C 38.802 0.014 1 12 2707 3 GLU H H 8.565 0.005 1 13 2707 3 GLU HA H 4.280 0.006 1 14 2707 3 GLU HB2 H 2.031 0.008 2 15 2707 3 GLU HB3 H 1.977 0.009 2 16 2707 3 GLU HG2 H 2.268 0.004 2 17 2707 3 GLU HG3 H 2.268 0.004 2 18 2707 3 GLU CA C 56.172 0.280 1 19 2707 3 GLU CB C 30.727 0.015 1 20 2707 3 GLU CG C 36.762 0.280 1 21 2708 4 ILE H H 8.330 0.004 1 22 2708 4 ILE HA H 4.214 0.006 1 23 2708 4 ILE HB H 1.921 0.007 1 24 2708 4 ILE HG12 H 1.530 0.010 2 25 2708 4 ILE HG13 H 1.236 0.007 2 26 2708 4 ILE HG2 H 0.938 0.007 1 27 2708 4 ILE HD1 H 0.900 0.007 1 28 2708 4 ILE CA C 60.189 0.280 1 29 2708 4 ILE CB C 38.429 0.280 1 30 2708 4 ILE CG1 C 28.303 0.012 1 31 2708 4 ILE CG2 C 19.496 0.280 1 32 2708 4 ILE CD1 C 14.374 0.280 1 33 2709 5 GLU H H 8.750 0.006 1 34 2709 5 GLU HA H 4.311 0.009 1 35 2709 5 GLU HB2 H 2.347 0.060 2 36 2709 5 GLU HB3 H 2.347 0.060 2 37 2709 5 GLU HG2 H 2.126 0.061 2 38 2709 5 GLU HG3 H 2.126 0.061 2 39 2709 5 GLU CA C 58.166 0.280 1 40 2709 5 GLU CB C 32.060 0.280 1 41 2709 5 GLU CG C 36.545 0.280 1 42 2710 6 VAL H H 7.383 0.004 1 43 2710 6 VAL HA H 5.020 0.012 1 44 2710 6 VAL HB H 2.022 0.011 1 45 2710 6 VAL HG1 H 0.922 0.007 2 46 2710 6 VAL HG2 H 0.863 0.009 2 47 2710 6 VAL CA C 60.215 0.280 1 48 2710 6 VAL CB C 35.042 0.280 1 49 2710 6 VAL CG1 C 23.267 0.151 2 50 2710 6 VAL CG2 C 23.120 0.151 2 51 2711 7 ILE H H 8.970 0.004 1 52 2711 7 ILE HA H 4.517 0.005 1 53 2711 7 ILE HB H 1.698 0.005 1 54 2711 7 ILE HG12 H 1.428 0.008 2 55 2711 7 ILE HG13 H 1.014 0.011 2 56 2711 7 ILE HG2 H 0.834 0.007 1 57 2711 7 ILE HD1 H 0.690 0.008 1 58 2711 7 ILE CA C 58.994 0.280 1 59 2711 7 ILE CB C 42.690 0.280 1 60 2711 7 ILE CG1 C 28.471 0.033 1 61 2711 7 ILE CG2 C 18.885 0.280 1 62 2711 7 ILE CD1 C 15.480 0.280 1 63 2712 8 ILE H H 8.844 0.005 1 64 2712 8 ILE HA H 4.008 0.005 1 65 2712 8 ILE HB H 1.629 0.007 1 66 2712 8 ILE HG12 H 1.625 0.001 2 67 2712 8 ILE HG13 H 1.624 0.005 2 68 2712 8 ILE HG2 H 0.593 0.006 1 69 2712 8 ILE HD1 H 0.752 0.010 1 70 2712 8 ILE CA C 61.875 0.280 1 71 2712 8 ILE CB C 38.320 0.280 1 72 2712 8 ILE CG1 C 28.856 0.280 1 73 2712 8 ILE CG2 C 18.268 0.280 1 74 2712 8 ILE CD1 C 14.623 0.280 1 75 2713 9 VAL H H 8.719 0.006 1 76 2713 9 VAL HA H 4.549 0.010 1 77 2713 9 VAL HB H 2.316 0.008 1 78 2713 9 VAL HG1 H 0.926 0.009 2 79 2713 9 VAL HG2 H 0.860 0.010 2 80 2713 9 VAL CA C 60.387 0.280 1 81 2713 9 VAL CB C 33.781 0.280 1 82 2713 9 VAL CG1 C 23.267 0.151 2 83 2713 9 VAL CG2 C 23.120 0.151 2 84 2714 10 TRP H H 7.698 0.004 1 85 2714 10 TRP HA H 4.526 0.008 1 86 2714 10 TRP HB2 H 3.348 0.008 2 87 2714 10 TRP HB3 H 2.603 0.200 2 88 2714 10 TRP HD1 H 7.205 0.006 1 89 2714 10 TRP HE1 H 10.018 0.040 1 90 2714 10 TRP HE3 H 5.924 0.005 1 91 2714 10 TRP HZ2 H 7.403 0.004 4 92 2714 10 TRP HZ3 H 6.604 0.005 4 93 2714 10 TRP HH2 H 7.053 0.004 1 94 2714 10 TRP CA C 59.014 0.280 1 95 2714 10 TRP CD1 C 126.886 0.280 1 96 2714 10 TRP CE3 C 118.655 0.280 1 97 2714 10 TRP CZ2 C 114.329 0.280 1 98 2714 10 TRP CZ3 C 121.707 0.280 1 99 2714 10 TRP CH2 C 123.901 0.280 1 100 2715 11 GLU H H 6.895 0.004 1 101 2715 11 GLU HA H 4.387 0.007 1 102 2715 11 GLU HB2 H 1.645 0.012 2 103 2715 11 GLU HB3 H 1.505 0.014 2 104 2715 11 GLU HG2 H 1.853 0.007 2 105 2715 11 GLU HG3 H 1.853 0.007 2 106 2715 11 GLU CA C 54.076 0.280 1 107 2715 11 GLU CB C 34.104 0.006 1 108 2715 11 GLU CG C 36.518 0.280 1 109 2716 12 LYS H H 8.001 0.009 1 110 2716 12 LYS HA H 3.529 0.004 1 111 2716 12 LYS HB2 H 1.840 0.007 2 112 2716 12 LYS HB3 H 1.758 0.009 2 113 2716 12 LYS HG2 H 1.474 0.022 2 114 2716 12 LYS HG3 H 1.355 0.035 2 115 2716 12 LYS HD2 H 1.700 0.027 2 116 2716 12 LYS HD3 H 1.700 0.027 2 117 2716 12 LYS HE2 H 3.097 0.139 2 118 2716 12 LYS HE3 H 3.097 0.139 2 119 2716 12 LYS CA C 55.707 0.280 1 120 2716 12 LYS CB C 30.513 0.025 1 121 2716 12 LYS CG C 25.533 0.012 1 122 2716 12 LYS CD C 29.764 0.280 1 123 2716 12 LYS CE C 42.168 0.280 1 124 2717 13 LYS H H 7.867 0.006 1 125 2717 13 LYS HA H 4.104 0.005 1 126 2717 13 LYS HB2 H 1.719 0.010 2 127 2717 13 LYS HB3 H 1.581 0.014 2 128 2717 13 LYS HG2 H 1.304 0.034 2 129 2717 13 LYS HG3 H 1.240 0.011 2 130 2717 13 LYS HD2 H 1.576 0.057 2 131 2717 13 LYS HD3 H 1.576 0.057 2 132 2717 13 LYS HE2 H 2.865 0.008 2 133 2717 13 LYS HE3 H 2.865 0.008 2 134 2717 13 LYS CA C 56.677 0.280 1 135 2717 13 LYS CB C 34.336 0.025 1 136 2717 13 LYS CG C 25.550 0.280 1 137 2717 13 LYS CD C 29.477 0.280 1 138 2717 13 LYS CE C 41.853 0.280 1 stop_ save_