data_15755 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Solution structure of the C-terminal domain (T94-Y172) of the human centrin 2 in complex with a repeat sequence of human Sfi1 (R641-T660) ; _BMRB_accession_number 15755 _BMRB_flat_file_name bmr15755.str _Entry_type new _Submission_date 2008-05-06 _Accession_date 2008-05-06 _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 'Martinez Sanz' Juan . . 2 Assairi Liliane . . 3 Blouquit Yves . . 4 Duchambon Patricia . . 5 Mouawad Liliane . . 6 Craescu 'Constantin T.' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 422 "13C chemical shifts" 76 "15N chemical shifts" 75 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-02 update BMRB 'edit assembly name' 2010-01-25 update BMRB 'complete entry citation' 2009-11-20 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure, dynamics and thermodynamics of the human centrin 2/hSfi1 complex.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19857500 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Martinez-Sanz Juan . . 2 Kateb Fatiha . . 3 Assairi Liliane . . 4 Blouquit Yves . . 5 Bodenhausen Geoffrey . . 6 Abergel Daniel . . 7 Mouawad Liliane . . 8 Craescu Constantin T. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 395 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 191 _Page_last 204 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'C-HsCen2/R17-HsSfi1 complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label C-HsCen2 $C-HsCen2 R17-HsSfi1 $R17-HsSfi1 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_C-HsCen2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common C-HsCen2 _Molecular_mass 9234.394 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 79 _Mol_residue_sequence ; TQKMSEKDTKEEILKAFKLF DDDETGKISFKNLKRVAKEL GENLTDEELQEMIDEADRDG DGEVSEQEFLRIMKKTSLY ; loop_ _Residue_seq_code _Residue_label 1 THR 2 GLN 3 LYS 4 MET 5 SER 6 GLU 7 LYS 8 ASP 9 THR 10 LYS 11 GLU 12 GLU 13 ILE 14 LEU 15 LYS 16 ALA 17 PHE 18 LYS 19 LEU 20 PHE 21 ASP 22 ASP 23 ASP 24 GLU 25 THR 26 GLY 27 LYS 28 ILE 29 SER 30 PHE 31 LYS 32 ASN 33 LEU 34 LYS 35 ARG 36 VAL 37 ALA 38 LYS 39 GLU 40 LEU 41 GLY 42 GLU 43 ASN 44 LEU 45 THR 46 ASP 47 GLU 48 GLU 49 LEU 50 GLN 51 GLU 52 MET 53 ILE 54 ASP 55 GLU 56 ALA 57 ASP 58 ARG 59 ASP 60 GLY 61 ASP 62 GLY 63 GLU 64 VAL 65 SER 66 GLU 67 GLN 68 GLU 69 PHE 70 LEU 71 ARG 72 ILE 73 MET 74 LYS 75 LYS 76 THR 77 SER 78 LEU 79 TYR 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 1M39 "Solution Structure Of The C-Terminal Fragment (F86-I165) Of The Human Centrin 2 In Calcium Saturated Form" 100.00 89 100.00 100.00 1.53e-45 PDB 2A4J "Solution Structure Of The C-Terminal Domain (T94-Y172) Of The Human Centrin 2 In Complex With A 17 Residues Peptide (P1-Xpc) Fr" 98.73 79 100.00 100.00 1.49e-44 PDB 2K2I "Nmr Solution Structure Of The C-terminal Domain (t94-y172) Of The Human Centrin 2 In Complex With A Repeat Sequence Of Human Sf" 98.73 79 100.00 100.00 1.49e-44 GB EPY78459 "hypothetical protein CB1_001064001 [Camelus ferus]" 100.00 116 98.73 100.00 1.04e-44 GB ERE65656 "centrin-2-like protein [Cricetulus griseus]" 100.00 116 98.73 100.00 1.04e-44 stop_ save_ save_R17-HsSfi1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common R17-HsSfi1 _Molecular_mass 2381.722 _Mol_thiol_state 'not present' _Details . _Residue_count 20 _Mol_residue_sequence RADLHHQHSVLHRALQAWVT loop_ _Residue_seq_code _Residue_label 1 ARG 2 ALA 3 ASP 4 LEU 5 HIS 6 HIS 7 GLN 8 HIS 9 SER 10 VAL 11 LEU 12 HIS 13 ARG 14 ALA 15 LEU 16 GLN 17 ALA 18 TRP 19 VAL 20 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 2K2I "Nmr Solution Structure Of The C-Terminal Domain (T94-Y172) Of The Human Centrin 2 In Complex With A Repeat Sequence Of Human Sf" 100.00 20 100.00 100.00 1.03e-03 DBJ BAA25468 "KIAA0542 protein [Homo sapiens]" 100.00 1212 100.00 100.00 5.25e-03 DBJ BAF85097 "unnamed protein product [Homo sapiens]" 100.00 1242 100.00 100.00 5.48e-03 DBJ BAG11202 "spindle assembly associated Sfi1 homolog isoform b [synthetic construct]" 100.00 1211 100.00 100.00 5.25e-03 DBJ BAH11642 "unnamed protein product [Homo sapiens]" 100.00 1187 100.00 100.00 5.19e-03 DBJ BAH13949 "unnamed protein product [Homo sapiens]" 100.00 1148 100.00 100.00 5.89e-03 GB AAH21576 "SFI1 protein, partial [Homo sapiens]" 100.00 607 100.00 100.00 2.97e-03 GB AAI10815 "SFI1 protein [Homo sapiens]" 100.00 1137 100.00 100.00 5.94e-03 GB AAI29927 "SFI1 protein [Homo sapiens]" 100.00 1008 100.00 100.00 6.15e-03 GB AAI29946 "SFI1 protein [Homo sapiens]" 100.00 991 100.00 100.00 4.88e-03 GB EAW59980 "Sfi1 homolog, spindle assembly associated (yeast), isoform CRA_a [Homo sapiens]" 100.00 1211 100.00 100.00 5.25e-03 REF NP_001007468 "protein SFI1 homolog isoform a [Homo sapiens]" 100.00 1242 100.00 100.00 5.27e-03 REF NP_001245254 "protein SFI1 homolog isoform c [Homo sapiens]" 100.00 1187 100.00 100.00 5.19e-03 REF NP_001245255 "protein SFI1 homolog isoform d [Homo sapiens]" 100.00 1160 100.00 100.00 5.68e-03 REF NP_001245256 "protein SFI1 homolog isoform e [Homo sapiens]" 100.00 1148 100.00 100.00 5.73e-03 REF NP_055590 "protein SFI1 homolog isoform b [Homo sapiens]" 100.00 1211 100.00 100.00 5.25e-03 SP A8K8P3 "RecName: Full=Protein SFI1 homolog; Short=hSFI1 [Homo sapiens]" 100.00 1242 100.00 100.00 5.27e-03 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $C-HsCen2 Human 9606 Eukaryota Metazoa Homo sapiens cen2 $R17-HsSfi1 Human 9606 Eukaryota Metazoa Homo sapiens Sfi1 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 $C-HsCen2 'recombinant technology' . . . . PET24A(+) $R17-HsSfi1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'DEUTERATED TRIS/HCL 20 MM BUFFER;200 MM NACL;1.00 MM CACL2;PH 6.5; 1.00 MM UNLABELED R17-SFI1' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $C-HsCen2 1 mM '[U-100% 15N]' $R17-HsSfi1 1 mM 'natural abundance' 'DEUTERATED TRIS/HCL' 20 mM . NACL 200 mM . CACL2 1 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'DEUTERATED TRIS/HCL 20 mM BUFFER;200 mM NACL;1.00 mM CACL2;PH 6.5; 1.00 mM UNLABELED R17-SFI1' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $C-HsCen2 1 mM '[U-100% 13C; U-100% 15N]' $R17-HsSfi1 1 mM 'natural abundance' 'DEUTERATED TRIS/HCL' 20 mM . NACL 200 mM . CACL2 1 mM . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details 'DEUTERATED TRIS/HCL 20 mM BUFFER;200 mM NACL;1.00 mM CACL2;PH 6.5; 1.00 mM UNLABELED R17-SFI1' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $C-HsCen2 1 mM 'natural abundance' $R17-HsSfi1 1 mM 'natural abundance' 'DEUTERATED TRIS/HCL' 20 mM . NACL 200 mM . CACL2 1 mM . stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details 'DEUTERATED TRIS/HCL 20 mM BUFFER;200 mM NACL;1.00 mM CACL2;PH 6.5; 1.00 mM UNLABELED R17-SFI1' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $C-HsCen2 1 mM 'natural abundance' $R17-HsSfi1 1 mM 'natural abundance' 'DEUTERATED TRIS/HCL' 20 mM . NACL 200 mM . CACL2 1 mM . stop_ save_ ############################ # Computer software used # ############################ save_Felix _Saveframe_category software _Name Felix _Version 2000.1 loop_ _Vendor _Address _Electronic_address 'Accelrys, inc.' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_Discover_molecular_modeling_system _Saveframe_category software _Name Discover_molecular_modeling_system _Version 2.98 loop_ _Vendor _Address _Electronic_address 'Accelrys Inc.' . . stop_ loop_ _Task 'data analysis' 'geometry optimization' refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _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_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_3 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_3 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_3 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_4 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 308 . K pH 6.5 . pH pressure 1 . atm 'ionic strength' 200 . mM 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 H2O H 1 protons ppm 4.69 . direct . . . 1.0 NH3 C 13 nitrogen ppm 0.0 . direct . . . 1.0 TMS N 15 carbons ppm 67.8 . direct . . . 1.0 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_ _Software_label $Felix stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '3D HNCA' '3D HN(CO)CA' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_3 $sample_2 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name C-HsCen2 _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 THR H H 8.23 0.01 1 2 1 1 THR HA H 4.17 0.01 1 3 1 1 THR HB H 4.39 0.01 1 4 1 1 THR HG2 H 1.31 0.01 1 5 1 1 THR N N 115.5 0.1 1 6 2 2 GLN H H 8.20 0.01 1 7 2 2 GLN HA H 4.25 0.01 1 8 2 2 GLN HB2 H 1.84 0.01 2 9 2 2 GLN CA C 56.42 0.1 1 10 2 2 GLN N N 115.5 0.1 1 11 3 3 LYS HA H 4.33 0.01 1 12 5 5 SER H H 8.56 0.01 1 13 5 5 SER HA H 4.52 0.01 1 14 5 5 SER HB2 H 3.95 0.01 2 15 5 5 SER CA C 59.73 0.1 1 16 5 5 SER N N 118.00 0.1 1 17 6 6 GLU H H 8.67 0.01 1 18 6 6 GLU CA C 56.9 0.1 1 19 6 6 GLU N N 124.44 0.1 1 20 7 7 LYS H H 8.23 0.01 1 21 7 7 LYS HA H 4.27 0.01 1 22 7 7 LYS HB2 H 1.84 0.01 2 23 7 7 LYS HD2 H 1.67 0.01 2 24 7 7 LYS HE2 H 3.34 0.01 2 25 7 7 LYS HE3 H 2.88 0.01 2 26 7 7 LYS CA C 56.42 0.1 1 27 7 7 LYS N N 121.51 0.1 1 28 8 8 ASP H H 8.20 0.01 1 29 8 8 ASP HA H 4.25 0.01 1 30 8 8 ASP HB2 H 2.75 0.01 2 31 8 8 ASP CA C 54.06 0.1 1 32 8 8 ASP N N 121.70 0.1 1 33 9 9 THR H H 8.26 0.01 1 34 9 9 THR HA H 4.16 0.01 1 35 9 9 THR HB H 4.39 0.01 1 36 9 9 THR HG2 H 1.31 0.01 1 37 9 9 THR CA C 63.03 0.1 1 38 9 9 THR N N 116.59 0.1 1 39 10 10 LYS H H 8.24 0.01 1 40 10 10 LYS HA H 3.87 0.01 1 41 10 10 LYS HB2 H 1.93 0.01 2 42 10 10 LYS CA C 58.78 0.1 1 43 10 10 LYS N N 122 0.1 1 44 11 11 GLU H H 8.16 0.01 1 45 11 11 GLU HA H 4.03 0.01 1 46 11 11 GLU HB2 H 2.15 0.01 2 47 11 11 GLU HG2 H 2.42 0.01 2 48 11 11 GLU CA C 58.31 0.1 1 49 11 11 GLU N N 118.35 0.1 1 50 12 12 GLU H H 8.02 0.01 1 51 12 12 GLU HA H 4.15 0.01 1 52 12 12 GLU HB2 H 2.20 0.01 2 53 12 12 GLU CA C 58.31 0.1 1 54 12 12 GLU N N 120.34 0.1 1 55 13 13 ILE H H 8.09 0.01 1 56 13 13 ILE HA H 3.86 0.01 1 57 13 13 ILE HB H 1.98 0.01 1 58 13 13 ILE HD1 H 0.67 0.01 1 59 13 13 ILE HG12 H 1.65 0.01 2 60 13 13 ILE HG2 H 0.88 0.01 1 61 13 13 ILE CA C 63.98 0.1 1 62 13 13 ILE N N 121.28 0.1 1 63 14 14 LEU H H 8.31 0.01 1 64 14 14 LEU HA H 4.28 0.01 1 65 14 14 LEU HB2 H 1.82 0.01 2 66 14 14 LEU CA C 56.42 0.1 1 67 14 14 LEU N N 120.70 0.1 1 68 15 15 LYS H H 7.94 0.01 1 69 15 15 LYS HA H 4.16 0.01 1 70 15 15 LYS HB2 H 2.00 0.01 2 71 15 15 LYS HB3 H 2.08 0.01 2 72 15 15 LYS HD2 H 1.57 0.01 2 73 15 15 LYS HE2 H 2.43 0.01 2 74 15 15 LYS HG2 H 1.56 0.01 2 75 15 15 LYS CA C 58.31 0.1 1 76 15 15 LYS N N 121.28 0.1 1 77 16 16 ALA H H 7.88 0.01 1 78 16 16 ALA HA H 4.11 0.01 1 79 16 16 ALA HB H 1.79 0.01 1 80 16 16 ALA CA C 54.53 0.1 1 81 16 16 ALA N N 121.38 0.1 1 82 17 17 PHE H H 8.30 0.01 1 83 17 17 PHE HA H 3.17 0.01 1 84 17 17 PHE HB2 H 3.38 0.01 2 85 17 17 PHE HD1 H 6.62 0.01 3 86 17 17 PHE HE1 H 7.04 0.01 3 87 17 17 PHE HZ H 7.23 0.01 1 88 17 17 PHE CA C 61.15 0.1 1 89 17 17 PHE N N 119.17 0.1 1 90 18 18 LYS H H 7.71 0.01 1 91 18 18 LYS HA H 4.29 0.01 1 92 18 18 LYS HB2 H 1.98 0.01 2 93 18 18 LYS HB3 H 1.75 0.01 2 94 18 18 LYS HD2 H 1.56 0.01 2 95 18 18 LYS HE2 H 3.05 0.01 2 96 18 18 LYS HG2 H 1.34 0.01 2 97 18 18 LYS CA C 57.84 0.1 1 98 18 18 LYS N N 116.24 0.1 1 99 19 19 LEU H H 7.50 0.01 1 100 19 19 LEU HA H 4.11 0.01 1 101 19 19 LEU HB2 H 2.09 0.01 2 102 19 19 LEU HB3 H 1.91 0.01 2 103 19 19 LEU HD1 H 1.58 0.01 2 104 19 19 LEU HD2 H 0.89 0.01 2 105 19 19 LEU HG H 1.28 0.01 1 106 19 19 LEU CA C 55.48 0.1 1 107 19 19 LEU N N 117.41 0.1 1 108 20 20 PHE H H 7.79 0.01 1 109 20 20 PHE HA H 4.02 0.01 1 110 20 20 PHE HB2 H 2.95 0.01 2 111 20 20 PHE HB3 H 2.56 0.01 2 112 20 20 PHE HD1 H 7.30 0.01 3 113 20 20 PHE HE1 H 7.25 0.01 3 114 20 20 PHE HZ H 7.49 0.01 1 115 20 20 PHE CA C 59.73 0.1 1 116 20 20 PHE N N 118.35 0.1 1 117 21 21 ASP H H 7.32 0.01 1 118 21 21 ASP HA H 4.55 0.01 1 119 21 21 ASP HB2 H 2.49 0.01 2 120 21 21 ASP HB3 H 1.60 0.01 2 121 21 21 ASP CA C 51.7 0.1 1 122 21 21 ASP N N 119.05 0.1 1 123 22 22 ASP H H 8.55 0.01 1 124 22 22 ASP HA H 4.33 0.01 1 125 22 22 ASP HB2 H 2.58 0.01 2 126 22 22 ASP HB3 H 2.71 0.01 2 127 22 22 ASP CA C 55.48 0.1 1 128 22 22 ASP N N 123.62 0.1 1 129 23 23 ASP H H 9.07 0.01 1 130 23 23 ASP HA H 4.54 0.01 1 131 23 23 ASP HB2 H 3.00 0.01 2 132 23 23 ASP HB3 H 2.69 0.01 2 133 23 23 ASP CA C 50.75 0.1 1 134 23 23 ASP N N 116.36 0.1 1 135 24 24 GLU H H 7.92 0.01 1 136 24 24 GLU HA H 3.98 0.01 1 137 24 24 GLU HB2 H 2.08 0.01 2 138 24 24 GLU HG2 H 2.20 0.01 2 139 24 24 GLU CA C 55.95 0.1 1 140 24 24 GLU N N 118.82 0.1 1 141 25 25 THR H H 9.89 0.01 1 142 25 25 THR HA H 4.51 0.01 1 143 25 25 THR HB H 4.33 0.01 1 144 25 25 THR HG2 H 1.11 0.01 1 145 25 25 THR CA C 60.67 0.1 1 146 25 25 THR N N 113.19 0.1 1 147 26 26 GLY H H 11.08 0.01 1 148 26 26 GLY HA2 H 4.35 0.01 2 149 26 26 GLY HA3 H 3.69 0.01 2 150 26 26 GLY CA C 44.14 0.1 1 151 26 26 GLY N N 117.64 0.1 1 152 27 27 LYS H H 7.69 0.01 1 153 27 27 LYS HA H 5.00 0.01 1 154 27 27 LYS HB2 H 1.57 0.01 2 155 27 27 LYS HB3 H 1.46 0.01 2 156 27 27 LYS HD2 H 1.71 0.01 2 157 27 27 LYS HE2 H 3.00 0.01 2 158 27 27 LYS HG2 H 1.30 0.01 2 159 27 27 LYS CA C 53.59 0.1 1 160 27 27 LYS N N 117.76 0.1 1 161 28 28 ILE H H 9.51 0.01 1 162 28 28 ILE HA H 4.52 0.01 1 163 28 28 ILE HB H 1.82 0.01 1 164 28 28 ILE HD1 H 0.02 0.01 1 165 28 28 ILE HG12 H 1.20 0.01 2 166 28 28 ILE HG13 H 0.17 0.01 2 167 28 28 ILE HG2 H 0.99 0.01 1 168 28 28 ILE CA C 59.73 0.1 1 169 28 28 ILE N N 121.51 0.1 1 170 29 29 SER H H 8.72 0.01 1 171 29 29 SER HA H 4.94 0.01 1 172 29 29 SER CA C 54.53 0.1 1 173 29 29 SER N N 123.74 0.1 1 174 30 30 PHE H H 9.60 0.01 1 175 30 30 PHE HA H 3.92 0.01 1 176 30 30 PHE HB2 H 3.25 0.01 2 177 30 30 PHE HB3 H 3.19 0.01 2 178 30 30 PHE HD1 H 7.00 0.01 3 179 30 30 PHE HE1 H 7.45 0.01 3 180 30 30 PHE HZ H 7.21 0.01 1 181 30 30 PHE CA C 61.62 0.1 1 182 30 30 PHE N N 122.80 0.1 1 183 31 31 LYS H H 8.32 0.01 1 184 31 31 LYS HA H 3.88 0.01 1 185 31 31 LYS HB2 H 1.96 0.01 2 186 31 31 LYS HB3 H 1.81 0.01 2 187 31 31 LYS HD2 H 1.64 0.01 2 188 31 31 LYS HE2 H 2.97 0.01 2 189 31 31 LYS HG2 H 1.50 0.01 2 190 31 31 LYS CA C 58.79 0.1 1 191 31 31 LYS N N 117.18 0.1 1 192 32 32 ASN H H 7.77 0.01 1 193 32 32 ASN HA H 4.75 0.01 1 194 32 32 ASN HB2 H 3.58 0.01 2 195 32 32 ASN HB3 H 3.27 0.01 2 196 32 32 ASN CA C 55.48 0.1 1 197 32 32 ASN N N 119.87 0.1 1 198 33 33 LEU H H 8.05 0.01 1 199 33 33 LEU HA H 4.00 0.01 1 200 33 33 LEU HB2 H 1.57 0.01 2 201 33 33 LEU HD1 H 0.47 0.01 2 202 33 33 LEU HG H 1.31 0.01 1 203 33 33 LEU CA C 56.9 0.1 1 204 33 33 LEU N N 120.81 0.1 1 205 34 34 LYS H H 8.63 0.01 1 206 34 34 LYS HA H 3.62 0.01 1 207 34 34 LYS HB2 H 1.58 0.01 2 208 34 34 LYS HD2 H 1.27 0.01 2 209 34 34 LYS HD3 H 1.16 0.01 2 210 34 34 LYS HE2 H 2.99 0.01 2 211 34 34 LYS HG2 H 1.03 0.01 2 212 34 34 LYS CA C 58.31 0.1 1 213 34 34 LYS N N 119.28 0.1 1 214 35 35 ARG H H 7.64 0.01 1 215 35 35 ARG HA H 4.00 0.01 1 216 35 35 ARG HB2 H 2.30 0.01 2 217 35 35 ARG HB3 H 2.03 0.01 2 218 35 35 ARG HD2 H 3.17 0.01 2 219 35 35 ARG HG2 H 1.80 0.01 2 220 35 35 ARG CA C 58.79 0.1 1 221 35 35 ARG N N 119.64 0.1 1 222 36 36 VAL H H 7.86 0.01 1 223 36 36 VAL HA H 3.36 0.01 1 224 36 36 VAL HB H 2.12 0.01 1 225 36 36 VAL HG1 H 0.86 0.01 2 226 36 36 VAL HG2 H 0.63 0.01 2 227 36 36 VAL CA C 65.87 0.1 1 228 36 36 VAL N N 120.57 0.1 1 229 37 37 ALA H H 8.46 0.01 1 230 37 37 ALA HA H 3.75 0.01 1 231 37 37 ALA HB H 1.43 0.01 1 232 37 37 ALA CA C 55.01 0.1 1 233 37 37 ALA N N 121.28 0.1 1 234 38 38 LYS H H 8.07 0.01 1 235 38 38 LYS HA H 4.16 0.01 1 236 38 38 LYS HB2 H 1.97 0.01 2 237 38 38 LYS HE2 H 3.02 0.01 2 238 38 38 LYS HG2 H 1.61 0.01 2 239 38 38 LYS CA C 57.84 0.1 1 240 38 38 LYS N N 116.36 0.1 1 241 39 39 GLU H H 8.53 0.01 1 242 39 39 GLU HA H 4.01 0.01 1 243 39 39 GLU HB2 H 2.20 0.01 2 244 39 39 GLU HB3 H 1.99 0.01 2 245 39 39 GLU HG2 H 2.39 0.01 2 246 39 39 GLU CA C 58.31 0.1 1 247 39 39 GLU N N 122.92 0.1 1 248 40 40 LEU H H 7.95 0.01 1 249 40 40 LEU HA H 4.16 0.01 1 250 40 40 LEU HD1 H 0.61 0.01 2 251 40 40 LEU HD2 H 0.55 0.01 2 252 40 40 LEU HG H 1.69 0.01 1 253 40 40 LEU CA C 53.59 0.1 1 254 40 40 LEU N N 116.4 0.1 1 255 41 41 GLY H H 7.82 0.01 1 256 41 41 GLY HA2 H 4.02 0.01 2 257 41 41 GLY HA3 H 3.86 0.01 2 258 41 41 GLY CA C 45.09 0.1 1 259 41 41 GLY N N 109.33 0.1 1 260 42 42 GLU H H 8.10 0.01 1 261 42 42 GLU HA H 4.32 0.01 1 262 42 42 GLU HB2 H 1.99 0.01 2 263 42 42 GLU HB3 H 1.72 0.01 2 264 42 42 GLU HG2 H 2.16 0.01 2 265 42 42 GLU CA C 54.53 0.1 1 266 42 42 GLU N N 119.29 0.1 1 267 43 43 ASN H H 8.95 0.01 1 268 43 43 ASN HB2 H 2.91 0.01 2 269 43 43 ASN HB3 H 2.70 0.01 2 270 43 43 ASN CA C 51.7 0.1 1 271 43 43 ASN N N 124.09 0.1 1 272 44 44 LEU H H 7.24 0.01 1 273 44 44 LEU HA H 4.74 0.01 1 274 44 44 LEU HB2 H 1.43 0.01 2 275 44 44 LEU HB3 H 1.34 0.01 2 276 44 44 LEU HD1 H 0.90 0.01 2 277 44 44 LEU HD2 H 0.74 0.01 2 278 44 44 LEU HG H 1.57 0.01 1 279 44 44 LEU CA C 53.12 0.1 1 280 44 44 LEU N N 123.85 0.1 1 281 45 45 THR H H 9.44 0.01 1 282 45 45 THR HA H 4.42 0.01 1 283 45 45 THR HB H 4.83 0.01 1 284 45 45 THR HG2 H 1.40 0.01 1 285 45 45 THR CA C 59.73 0.1 1 286 45 45 THR N N 116.71 0.1 1 287 46 46 ASP H H 9.08 0.01 1 288 46 46 ASP HA H 4.55 0.01 1 289 46 46 ASP HB2 H 2.85 0.01 2 290 46 46 ASP HB3 H 2.76 0.01 2 291 46 46 ASP CA C 56.9 0.1 1 292 46 46 ASP N N 122.33 0.1 1 293 47 47 GLU H H 8.66 0.01 1 294 47 47 GLU HA H 4.06 0.01 1 295 47 47 GLU HB2 H 2.10 0.01 2 296 47 47 GLU HB3 H 2.00 0.01 2 297 47 47 GLU HG2 H 2.45 0.01 2 298 47 47 GLU HG3 H 2.32 0.01 2 299 47 47 GLU CA C 59.25 0.1 1 300 47 47 GLU N N 119.75 0.1 1 301 48 48 GLU H H 7.78 0.01 1 302 48 48 GLU HA H 4.00 0.01 1 303 48 48 GLU HB2 H 2.17 0.01 2 304 48 48 GLU HB3 H 1.91 0.01 2 305 48 48 GLU HG2 H 2.38 0.01 2 306 48 48 GLU CA C 58.31 0.1 1 307 48 48 GLU N N 122.10 0.1 1 308 49 49 LEU H H 8.31 0.01 1 309 49 49 LEU HA H 4.14 0.01 1 310 49 49 LEU HB2 H 1.77 0.01 2 311 49 49 LEU HB3 H 1.64 0.01 2 312 49 49 LEU HD1 H 0.90 0.01 2 313 49 49 LEU HD2 H 0.56 0.01 2 314 49 49 LEU CA C 56.42 0.1 1 315 49 49 LEU N N 120.34 0.1 1 316 50 50 GLN H H 8.50 0.01 1 317 50 50 GLN HA H 4.00 0.01 1 318 50 50 GLN HB2 H 2.28 0.01 2 319 50 50 GLN HB3 H 2.16 0.01 2 320 50 50 GLN HG2 H 2.42 0.01 2 321 50 50 GLN CA C 57.37 0.1 1 322 50 50 GLN N N 119.17 0.1 1 323 51 51 GLU H H 7.97 0.01 1 324 51 51 GLU HA H 4.01 0.01 1 325 51 51 GLU HB2 H 2.26 0.01 2 326 51 51 GLU HB3 H 2.18 0.01 2 327 51 51 GLU HG2 H 2.56 0.01 2 328 51 51 GLU HG3 H 2.38 0.01 2 329 51 51 GLU CA C 58.31 0.1 1 330 51 51 GLU N N 120.11 0.1 1 331 52 52 MET H H 7.62 0.01 1 332 52 52 MET HA H 4.14 0.01 1 333 52 52 MET HB2 H 2.15 0.01 2 334 52 52 MET HB3 H 2.01 0.01 2 335 52 52 MET HE H 2.10 0.01 1 336 52 52 MET HG2 H 2.58 0.01 2 337 52 52 MET CA C 58.31 0.1 1 338 52 52 MET N N 119.99 0.1 1 339 53 53 ILE H H 7.59 0.01 1 340 53 53 ILE HA H 3.81 0.01 1 341 53 53 ILE HB H 2.39 0.01 1 342 53 53 ILE HD1 H 0.84 0.01 1 343 53 53 ILE HG12 H 1.98 0.01 2 344 53 53 ILE HG13 H 1.56 0.01 2 345 53 53 ILE HG2 H 0.93 0.01 1 346 53 53 ILE CA C 62.56 0.1 1 347 53 53 ILE N N 121.51 0.1 1 348 54 54 ASP H H 8.83 0.01 1 349 54 54 ASP HA H 4.42 0.01 1 350 54 54 ASP HB2 H 2.83 0.01 2 351 54 54 ASP HB3 H 2.76 0.01 2 352 54 54 ASP CA C 56.9 0.1 1 353 54 54 ASP N N 119.99 0.1 1 354 55 55 GLU H H 8.31 0.01 1 355 55 55 GLU HA H 4.14 0.01 1 356 55 55 GLU HB2 H 2.17 0.01 2 357 55 55 GLU HB3 H 1.94 0.01 2 358 55 55 GLU HG2 H 2.50 0.01 2 359 55 55 GLU HG3 H 2.32 0.01 2 360 55 55 GLU CA C 57.37 0.1 1 361 55 55 GLU N N 118.35 0.1 1 362 56 56 ALA H H 7.49 0.01 1 363 56 56 ALA HA H 4.37 0.01 1 364 56 56 ALA HB H 1.58 0.01 1 365 56 56 ALA CA C 51.23 0.1 1 366 56 56 ALA N N 119.52 0.1 1 367 57 57 ASP H H 8.38 0.01 1 368 57 57 ASP HA H 4.61 0.01 1 369 57 57 ASP HB2 H 2.98 0.01 2 370 57 57 ASP HB3 H 2.56 0.01 2 371 57 57 ASP CA C 53.59 0.1 1 372 57 57 ASP N N 119.28 0.1 1 373 58 58 ARG H H 8.46 0.01 1 374 58 58 ARG HA H 4.43 0.01 1 375 58 58 ARG HB2 H 2.12 0.01 2 376 58 58 ARG HB3 H 1.93 0.01 2 377 58 58 ARG HD2 H 3.25 0.01 2 378 58 58 ARG HG2 H 1.80 0.01 2 379 58 58 ARG CA C 55.00 0.1 1 380 58 58 ARG N N 127.25 0.1 1 381 59 59 ASP H H 8.34 0.01 1 382 59 59 ASP HA H 4.61 0.01 1 383 59 59 ASP HB2 H 3.14 0.01 2 384 59 59 ASP HB3 H 2.61 0.01 2 385 59 59 ASP CA C 52.17 0.1 1 386 59 59 ASP N N 117.20 0.1 1 387 60 60 GLY H H 7.73 0.01 1 388 60 60 GLY HA2 H 4.03 0.01 2 389 60 60 GLY HA3 H 3.92 0.01 2 390 60 60 GLY CA C 46.5 0.1 1 391 60 60 GLY N N 108.97 0.1 1 392 61 61 ASP H H 8.34 0.01 1 393 61 61 ASP HA H 4.62 0.01 1 394 61 61 ASP HB2 H 3.14 0.01 2 395 61 61 ASP HB3 H 2.57 0.01 2 396 61 61 ASP CA C 52.64 0.1 1 397 61 61 ASP N N 120.81 0.1 1 398 62 62 GLY H H 9.97 0.01 1 399 62 62 GLY HA2 H 4.20 0.01 2 400 62 62 GLY HA3 H 3.64 0.01 2 401 62 62 GLY CA C 44.61 0.1 1 402 62 62 GLY N N 112.96 0.1 1 403 63 63 GLU H H 7.90 0.01 1 404 63 63 GLU HA H 4.88 0.01 1 405 63 63 GLU HB2 H 1.55 0.01 2 406 63 63 GLU HG2 H 2.12 0.01 2 407 63 63 GLU HG3 H 1.93 0.01 2 408 63 63 GLU CA C 53.12 0.1 1 409 63 63 GLU N N 117.41 0.1 1 410 64 64 VAL H H 9.46 0.01 1 411 64 64 VAL HA H 5.14 0.01 1 412 64 64 VAL HB H 2.49 0.01 1 413 64 64 VAL HG1 H 1.23 0.01 2 414 64 64 VAL HG2 H 1.12 0.01 2 415 64 64 VAL CA C 60.67 0.1 1 416 64 64 VAL N N 126.32 0.1 1 417 65 65 SER H H 9.89 0.01 1 418 65 65 SER HA H 4.85 0.01 1 419 65 65 SER HB2 H 4.51 0.01 2 420 65 65 SER HB3 H 4.33 0.01 2 421 65 65 SER CA C 56.42 0.1 1 422 65 65 SER N N 126.32 0.1 1 423 66 66 GLU H H 8.88 0.01 1 424 66 66 GLU HA H 3.00 0.01 1 425 66 66 GLU HB2 H 1.56 0.01 2 426 66 66 GLU CA C 59.72 0.1 1 427 66 66 GLU N N 122.33 0.1 1 428 67 67 GLN H H 8.30 0.01 1 429 67 67 GLN HA H 3.96 0.01 1 430 67 67 GLN HB2 H 2.06 0.01 2 431 67 67 GLN HG2 H 2.47 0.01 2 432 67 67 GLN CA C 58.31 0.1 1 433 67 67 GLN N N 116.94 0.1 1 434 68 68 GLU H H 7.74 0.01 1 435 68 68 GLU HA H 4.00 0.01 1 436 68 68 GLU HB2 H 2.60 0.01 2 437 68 68 GLU HG2 H 2.27 0.01 2 438 68 68 GLU CA C 57.37 0.1 1 439 68 68 GLU N N 121.39 0.1 1 440 69 69 PHE H H 8.93 0.01 1 441 69 69 PHE HA H 3.76 0.01 1 442 69 69 PHE HB2 H 3.14 0.01 2 443 69 69 PHE HB3 H 3.03 0.01 2 444 69 69 PHE HD1 H 6.58 0.01 3 445 69 69 PHE HE1 H 7.12 0.01 3 446 69 69 PHE HZ H 7.00 0.01 1 447 69 69 PHE CA C 59.73 0.1 1 448 69 69 PHE N N 123.97 0.1 1 449 70 70 LEU H H 8.51 0.01 1 450 70 70 LEU HA H 3.65 0.01 1 451 70 70 LEU HB2 H 1.80 0.01 2 452 70 70 LEU HB3 H 1.71 0.01 2 453 70 70 LEU HD1 H 0.87 0.01 2 454 70 70 LEU HG H 1.57 0.01 1 455 70 70 LEU CA C 57.84 0.1 1 456 70 70 LEU N N 120.10 0.1 1 457 71 71 ARG H H 7.40 0.01 1 458 71 71 ARG HA H 3.94 0.01 1 459 71 71 ARG HB2 H 1.90 0.01 2 460 71 71 ARG HB3 H 1.85 0.01 2 461 71 71 ARG HD2 H 2.68 0.01 2 462 71 71 ARG HG2 H 1.78 0.01 2 463 71 71 ARG CA C 58.31 0.1 1 464 71 71 ARG N N 116.71 0.1 1 465 72 72 ILE H H 7.25 0.01 1 466 72 72 ILE HA H 3.98 0.01 1 467 72 72 ILE HB H 1.59 0.01 1 468 72 72 ILE HD1 H 0.27 0.01 1 469 72 72 ILE HG12 H 1.13 0.01 2 470 72 72 ILE HG2 H 0.47 0.01 1 471 72 72 ILE CA C 61.62 0.1 1 472 72 72 ILE N N 116.59 0.1 1 473 73 73 MET H H 7.59 0.01 1 474 73 73 MET HA H 4.29 0.01 1 475 73 73 MET HB2 H 1.74 0.01 2 476 73 73 MET HG2 H 1.59 0.01 2 477 73 73 MET HG3 H 1.52 0.01 2 478 73 73 MET CA C 54.53 0.1 1 479 73 73 MET N N 119.28 0.1 1 480 74 74 LYS H H 7.85 0.01 1 481 74 74 LYS HA H 4.13 0.01 1 482 74 74 LYS HB2 H 1.82 0.01 2 483 74 74 LYS HE2 H 3.34 0.01 2 484 74 74 LYS CA C 56.89 0.1 1 485 74 74 LYS N N 119.52 0.1 1 486 75 75 LYS CA C 56.42 0.1 1 487 76 76 THR H H 7.58 0.01 1 488 76 76 THR HA H 4.52 0.01 1 489 76 76 THR HB H 4.29 0.01 1 490 76 76 THR HG2 H 1.52 0.01 1 491 76 76 THR CA C 60.67 0.1 1 492 76 76 THR N N 111.32 0.1 1 493 77 77 SER CA C 57.37 0.1 1 494 78 78 LEU H H 8.05 0.01 1 495 78 78 LEU CA C 55.01 0.1 1 496 78 78 LEU N N 123.39 0.1 1 497 79 79 TYR H H 7.39 0.01 1 498 79 79 TYR HA H 4.35 0.01 1 499 79 79 TYR HB2 H 3.02 0.01 2 500 79 79 TYR HB3 H 2.68 0.01 2 501 79 79 TYR HD1 H 6.99 0.01 3 502 79 79 TYR HE1 H 6.74 0.01 3 503 79 79 TYR CA C 57.84 0.1 1 504 79 79 TYR N N 123.39 0.1 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $Felix stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '3D HNCA' '3D HN(CO)CA' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_3 $sample_2 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name R17-HsSfi1 _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 2 2 ALA HA H 4.37 0.01 1 2 2 2 ALA HB H 1.38 0.01 1 3 4 4 LEU H H 8.08 0.01 1 4 4 4 LEU HA H 4.17 0.01 1 5 4 4 LEU HB2 H 1.58 0.01 2 6 4 4 LEU HD1 H 0.85 0.01 2 7 4 4 LEU HD2 H 0.81 0.01 2 8 4 4 LEU HG H 1.43 0.01 1 9 8 8 HIS H H 8.55 0.01 1 10 8 8 HIS HA H 4.47 0.01 1 11 8 8 HIS HB2 H 3.20 0.01 2 12 8 8 HIS HD1 H 6.89 0.01 1 13 10 10 VAL H H 8.05 0.01 1 14 10 10 VAL HA H 3.80 0.01 1 15 10 10 VAL HB H 2.17 0.01 1 16 10 10 VAL HG1 H 1.02 0.01 2 17 11 11 LEU H H 8.12 0.01 1 18 11 11 LEU HA H 4.02 0.01 1 19 11 11 LEU HB2 H 1.78 0.01 2 20 11 11 LEU HB3 H 1.34 0.01 2 21 11 11 LEU HD1 H 0.57 0.01 2 22 11 11 LEU HD2 H 0.40 0.01 2 23 11 11 LEU HG H 1.56 0.01 1 24 12 12 HIS H H 8.59 0.01 1 25 12 12 HIS HA H 4.16 0.01 1 26 12 12 HIS HB2 H 3.24 0.01 2 27 12 12 HIS HD1 H 8.27 0.01 1 28 12 12 HIS HE1 H 7.77 0.01 1 29 13 13 ARG H H 7.98 0.01 1 30 13 13 ARG HB2 H 2.22 0.01 2 31 13 13 ARG HB3 H 2.13 0.01 2 32 13 13 ARG HG2 H 1.80 0.01 2 33 14 14 ALA H H 8.116 0.01 1 34 14 14 ALA HA H 4.38 0.01 1 35 14 14 ALA HB H 1.88 0.01 1 36 15 15 LEU H H 8.83 0.01 1 37 15 15 LEU HA H 4.36 0.01 1 38 15 15 LEU HB2 H 1.95 0.01 2 39 15 15 LEU HB3 H 1.76 0.01 2 40 15 15 LEU HD1 H 0.84 0.01 2 41 15 15 LEU HG H 1.71 0.01 1 42 16 16 GLN H H 8.44 0.01 1 43 16 16 GLN HA H 4.02 0.01 1 44 16 16 GLN HB2 H 2.08 0.01 2 45 16 16 GLN HB3 H 1.93 0.01 2 46 16 16 GLN HG2 H 2.31 0.01 2 47 16 16 GLN HG3 H 2.25 0.01 2 48 17 17 ALA H H 8.123 0.01 1 49 17 17 ALA HA H 4.16 0.01 1 50 17 17 ALA HB H 1.67 0.01 1 51 18 18 TRP H H 8.26 0.01 1 52 18 18 TRP HA H 4.39 0.01 1 53 18 18 TRP HB2 H 3.51 0.01 2 54 18 18 TRP HB3 H 3.35 0.01 2 55 18 18 TRP HD1 H 7.52 0.01 1 56 18 18 TRP HE1 H 9.70 0.01 1 57 18 18 TRP HE3 H 7.14 0.01 1 58 18 18 TRP HH2 H 6.76 0.01 1 59 18 18 TRP HZ2 H 7.15 0.01 1 60 18 18 TRP HZ3 H 6.34 0.01 1 61 19 19 VAL H H 8.68 0.01 1 62 19 19 VAL HA H 3.83 0.01 1 63 19 19 VAL HB H 2.21 0.01 1 64 19 19 VAL HG1 H 1.10 0.01 2 65 19 19 VAL HG2 H 1.00 0.01 2 66 20 20 THR H H 7.84 0.01 1 67 20 20 THR HA H 4.24 0.01 1 68 20 20 THR HB H 4.40 0.01 1 69 20 20 THR HG2 H 1.39 0.01 1 stop_ save_