data_17149 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Folding Intermediate of the Fyn SH3 A39V/N53P/V55L from NMR Relaxation Dispersion Experiments ; _BMRB_accession_number 17149 _BMRB_flat_file_name bmr17149.str _Entry_type original _Submission_date 2010-08-25 _Accession_date 2010-08-25 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'High-resolution structure of a low-populated folding intermediate of the Fyn SH3 domain mutant A39V/N53P/V55L determined from NMR relaxation dispersion experiments' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Neudecker Philipp . . 2 Robustelli Paul . . 3 Cavalli Andrea . . 4 Vendruscolo Michele . . 5 Kay Lewis E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 437 "13C chemical shifts" 314 "15N chemical shifts" 122 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-01 original author . stop_ _Original_release_date 2012-08-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; High-Resolution Structure of an Amyloidogenic Low-Populated Folding Intermediate from NMR Relaxation Dispersion Experiments ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Neudecker Philipp . . 2 Robustelli Paul . . 3 Cavalli Andrea . . 4 Walsh Patrick . . 5 Lundstrom Patrik . . 6 Zarrine-Afsar Arash . . 7 Vendruscolo Michele . . 8 Kay Lewis E. . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . loop_ _Keyword 'amyloid fibril' 'chemical exchange' 'CPMG NMR relaxation dispersion' 'Fyn SH3 domain' 'protein folding intermediate' 'protein structure' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Fyn_SH3_A39V-N53P-V55L _Enzyme_commission_number 2.7.10.2 loop_ _Mol_system_component_name _Mol_label native $Fyn_SH3_A39V-N53P-V55L intermediate $Fyn_SH3_A39V-N53P-V55L unfolded $Fyn_SH3_A39V-N53P-V55L stop_ _System_molecular_weight 7532.2 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'Implicated in the control of cell growth.' 'Plays a role in the regulation of intracellular calcium levels.' 'Required in brain development and mature brain function' 'Role in CNTN1-mediated signaling.' 'with important roles in the regulation of axon growth, axon guidance, and neurite extension.' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Fyn_SH3_A39V-N53P-V55L _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Fyn_SH3_A39V-N53P-V55L _Molecular_mass 7532.2 _Mol_thiol_state 'not present' loop_ _Biological_function 'Implicated in the control of cell growth.' 'Plays a role in the regulation of intracellular calcium levels.' 'Required in brain development and mature brain function with important roles in the regulation of axon growth, axon guidance, and neurite extension.' 'Role in CNTN1-mediated signaling.' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 66 _Mol_residue_sequence ; GAMVQISTLFEALYDYEART EDDLSFHKGEKFQILNSSEG DWWEVRSLTTGETGYIPSPY LAPVDR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -5 GLY 2 -4 ALA 3 -3 MET 4 -2 VAL 5 -1 GLN 6 0 ILE 7 1 SER 8 2 THR 9 3 LEU 10 4 PHE 11 5 GLU 12 6 ALA 13 7 LEU 14 8 TYR 15 9 ASP 16 10 TYR 17 11 GLU 18 12 ALA 19 13 ARG 20 14 THR 21 15 GLU 22 16 ASP 23 17 ASP 24 18 LEU 25 19 SER 26 20 PHE 27 21 HIS 28 22 LYS 29 23 GLY 30 24 GLU 31 25 LYS 32 26 PHE 33 27 GLN 34 28 ILE 35 29 LEU 36 30 ASN 37 31 SER 38 32 SER 39 33 GLU 40 34 GLY 41 35 ASP 42 36 TRP 43 37 TRP 44 38 GLU 45 39 VAL 46 40 ARG 47 41 SER 48 42 LEU 49 43 THR 50 44 THR 51 45 GLY 52 46 GLU 53 47 THR 54 48 GLY 55 49 TYR 56 50 ILE 57 51 PRO 58 52 SER 59 53 PRO 60 54 TYR 61 55 LEU 62 56 ALA 63 57 PRO 64 58 VAL 65 59 ASP 66 60 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-03-04 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 2L2P "Folding Intermediate Of The Fyn Sh3 A39vN53PV55L FROM NMR RELAXATION Dispersion Experiments" 100.00 66 100.00 100.00 1.57e-40 PDB 2LP5 "Native Structure Of The Fyn Sh3 A39vN53PV55L" 100.00 66 100.00 100.00 1.57e-40 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 $Fyn_SH3_A39V-N53P-V55L Chicken 9031 Eukaryota Metazoa Gallus gallus FYN 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 $Fyn_SH3_A39V-N53P-V55L 'recombinant technology' . Escherichia coli BL21(DE3) pET stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_15N_H2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Fyn_SH3_A39V-N53P-V55L 0.7 mM [U-15N] EDTA 0.2 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_15N2H_H2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Fyn_SH3_A39V-N53P-V55L 1.0 mM '[U-15N; U-2H]' EDTA 0.2 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_15N2H_H2O_Pf1 _Saveframe_category sample _Sample_type 'filamentous virus' _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Fyn_SH3_A39V-N53P-V55L 0.8 mM '[U-15N; U-2H]' EDTA 0.2 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' 'Pf1 phage' 24 mg/ml 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_15N2H_H2O_PEG _Saveframe_category sample _Sample_type 'liquid crystal' _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Fyn_SH3_A39V-N53P-V55L 0.5 mM '[U-15N; U-2H]' EDTA 0.2 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' PEG/hexanol uncertain v/v 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_13C15N2H_H2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Fyn_SH3_A39V-N53P-V55L 1.2 mM '[U-13C; U-15N; U-2H]' EDTA 0.2 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_13C15N2H_H2O_Pf1 _Saveframe_category sample _Sample_type 'filamentous virus' _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Fyn_SH3_A39V-N53P-V55L 0.8 mM '[U-13C; U-15N; U-2H]' EDTA 0.2 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' 'Pf1 phage' 36 mg/ml 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_13C15N50%2H_H2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Fyn_SH3_A39V-N53P-V55L 1.0 mM '[U-13C; U-15N; U-50% 2H]' EDTA 0.2 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_13C15N50%2H_D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Fyn_SH3_A39V-N53P-V55L 1.0 mM '[U-13C; U-15N; U-50% 2H]' EDTA 0.2 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_sample_2-13C15N_D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Fyn_SH3_A39V-N53P-V55L 1.0 mM '[2'-13C glucose; U-15N]' EDTA 0.2 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_sample_1-13C15N_H2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Fyn_SH3_A39V-N53P-V55L 1.0 mM '[1'-13C glucose; U-15N]' EDTA 0.2 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_1-13C15N_D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Fyn_SH3_A39V-N53P-V55L 1.2 mM '[1'-13C glucose; U-15N]' EDTA 0.2 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version '3.0 Rev 2007.068.09.07' loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRViewJ _Saveframe_category software _Name NMRViewJ _Version 8.0.rc4 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'spectra analysis' stop_ _Details . save_ save_MUNIN _Saveframe_category software _Name MUNIN _Version 1.0 loop_ _Vendor _Address _Electronic_address 'Orekhov, Ibraghimov, Billeter' . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_CATIA _Saveframe_category software _Name CATIA _Version 0.52p loop_ _Vendor _Address _Electronic_address Hansen . . stop_ loop_ _Task 'CPMG analysis' stop_ _Details . save_ save_almost _Saveframe_category software _Name almost _Version 1.0.4 loop_ _Vendor _Address _Electronic_address Cavalli . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CamShift _Saveframe_category software _Name CamShift _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Kohlhoff, Robustelli, Cavalli, Salvatella, Vendruscolo' . . stop_ loop_ _Task 'chemical shift restraints' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _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_15N2H_H2O save_ save_3D_1H-15N_NOESY-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY-HSQC' _Sample_label $sample_15N_H2O save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_13C15N50%2H_H2O save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_13C15N50%2H_H2O save_ save_3D_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_13C15N50%2H_H2O save_ save_2D_1H-13C_CTHSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C CTHSQC' _Sample_label $sample_13C15N50%2H_D2O save_ save_2D_1H-13C_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1-13C15N_H2O save_ save_15N_SQ_CPMG_8 _Saveframe_category NMR_applied_experiment _Experiment_name '15N SQ CPMG' _Sample_label $sample_15N2H_H2O save_ save_15N_SQ_CPMG_9 _Saveframe_category NMR_applied_experiment _Experiment_name '15N SQ CPMG' _Sample_label $sample_15N2H_H2O save_ save_15N_TROSY/AntiTROSY_CPMG_10 _Saveframe_category NMR_applied_experiment _Experiment_name '15N TROSY/AntiTROSY CPMG' _Sample_label $sample_15N2H_H2O save_ save_15N_TROSY/AntiTROSY_CPMG_11 _Saveframe_category NMR_applied_experiment _Experiment_name '15N TROSY/AntiTROSY CPMG' _Sample_label $sample_15N2H_H2O save_ save_15N_SQ_CPMG_12 _Saveframe_category NMR_applied_experiment _Experiment_name '15N SQ CPMG' _Sample_label $sample_15N2H_H2O_Pf1 save_ save_15N_SQ_CPMG_13 _Saveframe_category NMR_applied_experiment _Experiment_name '15N SQ CPMG' _Sample_label $sample_15N2H_H2O_Pf1 save_ save_15N_TROSY/AntiTROSY_CPMG_14 _Saveframe_category NMR_applied_experiment _Experiment_name '15N TROSY/AntiTROSY CPMG' _Sample_label $sample_15N2H_H2O_Pf1 save_ save_15N_TROSY/AntiTROSY_CPMG_15 _Saveframe_category NMR_applied_experiment _Experiment_name '15N TROSY/AntiTROSY CPMG' _Sample_label $sample_15N2H_H2O_Pf1 save_ save_15N_SQ_CPMG_16 _Saveframe_category NMR_applied_experiment _Experiment_name '15N SQ CPMG' _Sample_label $sample_15N2H_H2O_PEG save_ save_15N_SQ_CPMG_17 _Saveframe_category NMR_applied_experiment _Experiment_name '15N SQ CPMG' _Sample_label $sample_15N2H_H2O_PEG save_ save_15N_TROSY/AntiTROSY_CPMG_18 _Saveframe_category NMR_applied_experiment _Experiment_name '15N TROSY/AntiTROSY CPMG' _Sample_label $sample_15N2H_H2O_PEG save_ save_15N_TROSY/AntiTROSY_CPMG_19 _Saveframe_category NMR_applied_experiment _Experiment_name '15N TROSY/AntiTROSY CPMG' _Sample_label $sample_15N2H_H2O_PEG save_ save_1HN_SQ_CPMG_20 _Saveframe_category NMR_applied_experiment _Experiment_name '1HN SQ CPMG' _Sample_label $sample_15N2H_H2O save_ save_1HN_SQ_CPMG_21 _Saveframe_category NMR_applied_experiment _Experiment_name '1HN SQ CPMG' _Sample_label $sample_15N2H_H2O save_ save_15N_SQ_CPMG_22 _Saveframe_category NMR_applied_experiment _Experiment_name '15N SQ CPMG' _Sample_label $sample_13C15N50%2H_H2O save_ save_13CO_SQ_CPMG_23 _Saveframe_category NMR_applied_experiment _Experiment_name '13CO SQ CPMG' _Sample_label $sample_13C15N50%2H_H2O save_ save_13CO_SQ_CPMG_24 _Saveframe_category NMR_applied_experiment _Experiment_name '13CO SQ CPMG' _Sample_label $sample_13C15N50%2H_H2O save_ save_15N_SQ_CPMG_25 _Saveframe_category NMR_applied_experiment _Experiment_name '15N SQ CPMG' _Sample_label $sample_13C15N2H_H2O save_ save_13CO_SQ_CPMG_26 _Saveframe_category NMR_applied_experiment _Experiment_name '13CO SQ CPMG' _Sample_label $sample_13C15N2H_H2O save_ save_13CO_SQ_CPMG_27 _Saveframe_category NMR_applied_experiment _Experiment_name '13CO SQ CPMG' _Sample_label $sample_13C15N2H_H2O save_ save_15N_SQ_CPMG_28 _Saveframe_category NMR_applied_experiment _Experiment_name '15N SQ CPMG' _Sample_label $sample_13C15N2H_H2O_Pf1 save_ save_13CO_SQ_CPMG_29 _Saveframe_category NMR_applied_experiment _Experiment_name '13CO SQ CPMG' _Sample_label $sample_13C15N2H_H2O_Pf1 save_ save_13CO_SQ_CPMG_30 _Saveframe_category NMR_applied_experiment _Experiment_name '13CO SQ CPMG' _Sample_label $sample_13C15N2H_H2O_Pf1 save_ save_13CA_SQ_CPMG_31 _Saveframe_category NMR_applied_experiment _Experiment_name '13CA SQ CPMG' _Sample_label $sample_2-13C15N_D2O save_ save_13CA_SQ_CPMG_32 _Saveframe_category NMR_applied_experiment _Experiment_name '13CA SQ CPMG' _Sample_label $sample_2-13C15N_D2O save_ save_13CA_SQ_CPMG_33 _Saveframe_category NMR_applied_experiment _Experiment_name '13CA SQ CPMG' _Sample_label $sample_1-13C15N_D2O save_ save_13CA_SQ_CPMG_34 _Saveframe_category NMR_applied_experiment _Experiment_name '13CA SQ CPMG' _Sample_label $sample_1-13C15N_D2O save_ save_1HA_SQ_CPMG_35 _Saveframe_category NMR_applied_experiment _Experiment_name '1HA SQ CPMG' _Sample_label $sample_13C15N50%2H_D2O save_ save_1HA_SQ_CPMG_36 _Saveframe_category NMR_applied_experiment _Experiment_name '1HA SQ CPMG' _Sample_label $sample_13C15N50%2H_D2O save_ save_13CH3_SQ_CPMG_37 _Saveframe_category NMR_applied_experiment _Experiment_name '13CH3 SQ CPMG' _Sample_label $sample_1-13C15N_H2O save_ save_13CH3_SQ_CPMG_38 _Saveframe_category NMR_applied_experiment _Experiment_name '13CH3 SQ CPMG' _Sample_label $sample_1-13C15N_H2O 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' 50 . mM pH 7.0 . pH pressure 1 . atm temperature 293.15 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details '15N chemical shifts were corrected for 2H isotope effects as described in Gardner, Rosen & Kay, Biochemistry 36, 1389-1401 (1997).' loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assignments_fynsh3a39vn53pv55l _Saveframe_category assigned_chemical_shifts _Details 'Note: These chemical shift assignments are for the native SH3 domain mutant.' loop_ _Software_label $NMRPipe $NMRViewJ stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY-HSQC' '3D HNCO' '3D HNCA' '3D C(CO)NH' '2D 1H-13C CTHSQC' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_15N2H_H2O $sample_15N_H2O $sample_13C15N50%2H_H2O $sample_13C15N50%2H_D2O $sample_1-13C15N_H2O stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name native _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 -4 2 ALA HA H 4.32 0.01 1 2 -4 2 ALA HB H 1.35 0.01 1 3 -4 2 ALA C C 177.62 0.10 1 4 -4 2 ALA CA C 52.26 0.10 1 5 -4 2 ALA CB C 19.47 0.10 1 6 -3 3 MET H H 8.49 0.01 1 7 -3 3 MET HA H 4.45 0.01 1 8 -3 3 MET HB2 H 2.00 0.01 2 9 -3 3 MET HB3 H 2.00 0.01 2 10 -3 3 MET HE H 2.05 0.01 1 11 -3 3 MET C C 176.08 0.10 1 12 -3 3 MET CA C 55.36 0.10 1 13 -3 3 MET CE C 16.99 0.10 1 14 -3 3 MET N N 120.72 0.10 1 15 -2 4 VAL H H 8.19 0.01 1 16 -2 4 VAL HA H 4.07 0.01 1 17 -2 4 VAL HB H 1.99 0.01 1 18 -2 4 VAL HG1 H 0.86 0.01 1 19 -2 4 VAL HG2 H 0.87 0.01 1 20 -2 4 VAL C C 175.75 0.10 1 21 -2 4 VAL CA C 62.12 0.10 1 22 -2 4 VAL CG1 C 21.18 0.10 1 23 -2 4 VAL CG2 C 20.62 0.10 1 24 -2 4 VAL N N 122.74 0.10 1 25 -1 5 GLN H H 8.51 0.01 1 26 -1 5 GLN HA H 4.34 0.01 1 27 -1 5 GLN HB2 H 1.96 0.01 2 28 -1 5 GLN HB3 H 1.96 0.01 2 29 -1 5 GLN HE21 H 7.51 0.01 2 30 -1 5 GLN HE22 H 6.83 0.01 2 31 -1 5 GLN HG2 H 2.30 0.01 2 32 -1 5 GLN HG3 H 2.30 0.01 2 33 -1 5 GLN C C 175.88 0.10 1 34 -1 5 GLN CA C 55.50 0.10 1 35 -1 5 GLN CD C 180.37 0.10 1 36 -1 5 GLN CG C 33.40 0.10 1 37 -1 5 GLN N N 124.92 0.10 1 38 -1 5 GLN NE2 N 112.61 0.10 1 39 0 6 ILE H H 8.33 0.01 1 40 0 6 ILE HA H 4.18 0.01 1 41 0 6 ILE HB H 1.85 0.01 1 42 0 6 ILE HD1 H 0.75 0.01 1 43 0 6 ILE HG12 H 1.42 0.01 2 44 0 6 ILE HG13 H 1.16 0.01 2 45 0 6 ILE HG2 H 0.94 0.01 1 46 0 6 ILE C C 176.39 0.10 1 47 0 6 ILE CA C 61.26 0.10 1 48 0 6 ILE CD1 C 12.95 0.10 1 49 0 6 ILE CG2 C 17.64 0.10 1 50 0 6 ILE N N 123.17 0.10 1 51 1 7 SER H H 8.52 0.01 1 52 1 7 SER HA H 4.52 0.01 1 53 1 7 SER HB2 H 3.88 0.01 1 54 1 7 SER HB3 H 3.88 0.01 1 55 1 7 SER C C 174.42 0.10 1 56 1 7 SER CA C 58.45 0.10 1 57 1 7 SER N N 119.66 0.10 1 58 2 8 THR H H 7.92 0.01 1 59 2 8 THR HA H 4.33 0.01 1 60 2 8 THR HB H 4.24 0.01 1 61 2 8 THR HG2 H 1.15 0.01 1 62 2 8 THR C C 173.77 0.10 1 63 2 8 THR CA C 62.23 0.10 1 64 2 8 THR CB C 70.02 0.10 1 65 2 8 THR CG2 C 21.87 0.10 1 66 2 8 THR N N 117.13 0.10 1 67 3 9 LEU H H 8.42 0.01 1 68 3 9 LEU HA H 5.07 0.01 1 69 3 9 LEU HB2 H 1.67 0.01 1 70 3 9 LEU HB3 H 1.67 0.01 1 71 3 9 LEU HD1 H 0.86 0.01 1 72 3 9 LEU HD2 H 0.87 0.01 1 73 3 9 LEU HG H 1.39 0.01 1 74 3 9 LEU C C 176.44 0.10 1 75 3 9 LEU CA C 54.50 0.10 1 76 3 9 LEU CD1 C 25.50 0.10 1 77 3 9 LEU CD2 C 23.80 0.10 1 78 3 9 LEU N N 124.72 0.10 1 79 4 10 PHE H H 8.79 0.01 1 80 4 10 PHE HA H 5.21 0.01 1 81 4 10 PHE HB2 H 2.84 0.01 1 82 4 10 PHE HB3 H 2.84 0.01 1 83 4 10 PHE HD1 H 7.01 0.01 1 84 4 10 PHE HD2 H 7.01 0.01 1 85 4 10 PHE C C 174.06 0.10 1 86 4 10 PHE CA C 56.40 0.10 1 87 4 10 PHE N N 121.22 0.10 1 88 5 11 GLU H H 9.81 0.01 1 89 5 11 GLU HA H 5.72 0.01 1 90 5 11 GLU HB2 H 2.07 0.01 2 91 5 11 GLU HB3 H 1.79 0.01 2 92 5 11 GLU HG2 H 1.91 0.01 1 93 5 11 GLU HG3 H 1.91 0.01 1 94 5 11 GLU C C 175.47 0.10 1 95 5 11 GLU CA C 52.92 0.10 1 96 5 11 GLU N N 118.86 0.10 1 97 6 12 ALA H H 9.00 0.01 1 98 6 12 ALA HA H 4.88 0.01 1 99 6 12 ALA HB H 1.86 0.01 1 100 6 12 ALA C C 180.16 0.10 1 101 6 12 ALA CA C 51.70 0.10 1 102 6 12 ALA CB C 21.14 0.10 1 103 6 12 ALA N N 123.72 0.10 1 104 7 13 LEU H H 9.56 0.01 1 105 7 13 LEU HA H 3.99 0.01 1 106 7 13 LEU HB2 H 1.39 0.01 2 107 7 13 LEU HB3 H 1.11 0.01 2 108 7 13 LEU HD1 H 0.73 0.01 1 109 7 13 LEU HD2 H 0.67 0.01 1 110 7 13 LEU HG H 1.39 0.01 1 111 7 13 LEU C C 175.20 0.10 1 112 7 13 LEU CA C 55.68 0.10 1 113 7 13 LEU CD1 C 25.35 0.10 1 114 7 13 LEU CD2 C 22.03 0.10 1 115 7 13 LEU N N 125.75 0.10 1 116 8 14 TYR H H 7.15 0.01 1 117 8 14 TYR HA H 4.91 0.01 1 118 8 14 TYR HB2 H 3.43 0.01 2 119 8 14 TYR HB3 H 2.56 0.01 2 120 8 14 TYR HD1 H 6.79 0.01 1 121 8 14 TYR HD2 H 6.79 0.01 1 122 8 14 TYR C C 173.61 0.10 1 123 8 14 TYR CA C 54.21 0.10 1 124 8 14 TYR N N 111.82 0.10 1 125 9 15 ASP H H 8.32 0.01 1 126 9 15 ASP HA H 4.77 0.01 1 127 9 15 ASP HB2 H 2.78 0.01 2 128 9 15 ASP HB3 H 2.59 0.01 2 129 9 15 ASP C C 175.55 0.10 1 130 9 15 ASP CA C 54.35 0.10 1 131 9 15 ASP N N 117.31 0.10 1 132 10 16 TYR H H 8.23 0.01 1 133 10 16 TYR HA H 4.32 0.01 1 134 10 16 TYR HB2 H 2.05 0.01 2 135 10 16 TYR HB3 H 0.56 0.01 2 136 10 16 TYR HD1 H 6.80 0.01 1 137 10 16 TYR HD2 H 6.80 0.01 1 138 10 16 TYR C C 173.29 0.10 1 139 10 16 TYR CA C 58.07 0.10 1 140 10 16 TYR N N 121.11 0.10 1 141 11 17 GLU H H 7.36 0.01 1 142 11 17 GLU HA H 4.23 0.01 1 143 11 17 GLU HB2 H 1.67 0.01 2 144 11 17 GLU HB3 H 1.59 0.01 2 145 11 17 GLU HG2 H 2.07 0.01 1 146 11 17 GLU HG3 H 2.07 0.01 1 147 11 17 GLU C C 173.61 0.10 1 148 11 17 GLU CA C 53.66 0.10 1 149 11 17 GLU N N 128.21 0.10 1 150 12 18 ALA H H 8.26 0.01 1 151 12 18 ALA HA H 3.90 0.01 1 152 12 18 ALA HB H 1.30 0.01 1 153 12 18 ALA C C 178.50 0.10 1 154 12 18 ALA CA C 52.75 0.10 1 155 12 18 ALA CB C 19.69 0.10 1 156 12 18 ALA N N 126.59 0.10 1 157 13 19 ARG H H 9.93 0.01 1 158 13 19 ARG HA H 4.38 0.01 1 159 13 19 ARG HB2 H 1.87 0.01 1 160 13 19 ARG HB3 H 1.87 0.01 1 161 13 19 ARG HD2 H 3.23 0.01 1 162 13 19 ARG HD3 H 3.23 0.01 1 163 13 19 ARG HE H 7.09 0.01 1 164 13 19 ARG HG2 H 1.74 0.01 1 165 13 19 ARG HG3 H 1.74 0.01 1 166 13 19 ARG C C 176.77 0.10 1 167 13 19 ARG CA C 56.28 0.10 1 168 13 19 ARG CD C 43.14 0.10 1 169 13 19 ARG CZ C 159.53 0.10 1 170 13 19 ARG N N 121.77 0.10 1 171 13 19 ARG NE N 84.68 0.10 1 172 14 20 THR H H 8.85 0.01 1 173 14 20 THR HA H 4.80 0.01 1 174 14 20 THR HB H 4.43 0.01 1 175 14 20 THR HG2 H 1.12 0.01 1 176 14 20 THR C C 174.94 0.10 1 177 14 20 THR CA C 59.58 0.10 1 178 14 20 THR CB C 71.19 0.10 1 179 14 20 THR CG2 C 21.22 0.10 1 180 14 20 THR N N 113.98 0.10 1 181 15 21 GLU H H 8.73 0.01 1 182 15 21 GLU HA H 4.30 0.01 1 183 15 21 GLU HB2 H 2.16 0.01 2 184 15 21 GLU HB3 H 1.97 0.01 2 185 15 21 GLU HG2 H 2.30 0.01 1 186 15 21 GLU HG3 H 2.30 0.01 1 187 15 21 GLU C C 176.88 0.10 1 188 15 21 GLU CA C 57.90 0.10 1 189 15 21 GLU N N 118.52 0.10 1 190 16 22 ASP H H 8.11 0.01 1 191 16 22 ASP HA H 4.84 0.01 1 192 16 22 ASP HB2 H 2.75 0.01 2 193 16 22 ASP HB3 H 2.61 0.01 2 194 16 22 ASP C C 175.76 0.10 1 195 16 22 ASP CA C 54.31 0.10 1 196 16 22 ASP N N 116.55 0.10 1 197 17 23 ASP H H 8.06 0.01 1 198 17 23 ASP HA H 5.47 0.01 1 199 17 23 ASP HB2 H 3.04 0.01 1 200 17 23 ASP HB3 H 3.04 0.01 1 201 17 23 ASP C C 175.38 0.10 1 202 17 23 ASP CA C 52.76 0.10 1 203 17 23 ASP N N 119.84 0.10 1 204 18 24 LEU H H 7.86 0.01 1 205 18 24 LEU HA H 4.71 0.01 1 206 18 24 LEU HB2 H 1.74 0.01 2 207 18 24 LEU HB3 H 1.56 0.01 2 208 18 24 LEU HD1 H 0.81 0.01 1 209 18 24 LEU HD2 H 0.76 0.01 1 210 18 24 LEU C C 176.42 0.10 1 211 18 24 LEU CA C 54.32 0.10 1 212 18 24 LEU CD1 C 25.43 0.10 1 213 18 24 LEU CD2 C 24.38 0.10 1 214 18 24 LEU N N 119.94 0.10 1 215 19 25 SER H H 8.21 0.01 1 216 19 25 SER HA H 4.84 0.01 1 217 19 25 SER HB2 H 4.02 0.01 2 218 19 25 SER HB3 H 3.86 0.01 2 219 19 25 SER C C 173.78 0.10 1 220 19 25 SER CA C 58.14 0.10 1 221 19 25 SER N N 116.06 0.10 1 222 20 26 PHE H H 8.67 0.01 1 223 20 26 PHE HA H 5.16 0.01 1 224 20 26 PHE HB2 H 3.47 0.01 2 225 20 26 PHE HB3 H 3.28 0.01 2 226 20 26 PHE HD1 H 6.95 0.01 1 227 20 26 PHE HD2 H 6.95 0.01 1 228 20 26 PHE C C 173.94 0.10 1 229 20 26 PHE CA C 56.37 0.10 1 230 20 26 PHE N N 116.19 0.10 1 231 21 27 HIS H H 8.76 0.01 1 232 21 27 HIS HA H 5.50 0.01 1 233 21 27 HIS HB2 H 3.39 0.01 2 234 21 27 HIS HB3 H 3.08 0.01 2 235 21 27 HIS HD2 H 6.79 0.01 1 236 21 27 HIS C C 174.15 0.10 1 237 21 27 HIS CA C 53.73 0.10 1 238 21 27 HIS N N 116.84 0.10 1 239 22 28 LYS H H 9.18 0.01 1 240 22 28 LYS HA H 3.56 0.01 1 241 22 28 LYS HB2 H 1.71 0.01 1 242 22 28 LYS HB3 H 1.71 0.01 1 243 22 28 LYS HD2 H 1.53 0.01 1 244 22 28 LYS HD3 H 1.53 0.01 1 245 22 28 LYS HG2 H 1.21 0.01 1 246 22 28 LYS HG3 H 1.21 0.01 1 247 22 28 LYS C C 177.45 0.10 1 248 22 28 LYS CA C 58.48 0.10 1 249 22 28 LYS N N 121.89 0.10 1 250 23 29 GLY H H 9.21 0.01 1 251 23 29 GLY HA2 H 4.47 0.01 2 252 23 29 GLY HA3 H 3.76 0.01 2 253 23 29 GLY C C 174.31 0.10 1 254 23 29 GLY CA C 44.78 0.10 1 255 23 29 GLY N N 115.60 0.10 1 256 24 30 GLU H H 8.24 0.01 1 257 24 30 GLU HA H 3.97 0.01 1 258 24 30 GLU HB2 H 2.29 0.01 2 259 24 30 GLU HB3 H 2.01 0.01 2 260 24 30 GLU HG2 H 2.29 0.01 1 261 24 30 GLU HG3 H 2.29 0.01 1 262 24 30 GLU C C 174.56 0.10 1 263 24 30 GLU CA C 58.40 0.10 1 264 24 30 GLU N N 124.38 0.10 1 265 25 31 LYS H H 8.13 0.01 1 266 25 31 LYS HA H 5.37 0.01 1 267 25 31 LYS HB2 H 1.79 0.01 2 268 25 31 LYS HB3 H 1.62 0.01 2 269 25 31 LYS HD2 H 1.56 0.01 2 270 25 31 LYS HD3 H 1.56 0.01 2 271 25 31 LYS HE2 H 2.92 0.01 1 272 25 31 LYS HE3 H 2.92 0.01 1 273 25 31 LYS HG2 H 1.34 0.01 1 274 25 31 LYS HG3 H 1.34 0.01 1 275 25 31 LYS C C 175.78 0.10 1 276 25 31 LYS CA C 54.73 0.10 1 277 25 31 LYS N N 120.80 0.10 1 278 26 32 PHE H H 9.21 0.01 1 279 26 32 PHE HA H 5.26 0.01 1 280 26 32 PHE HB2 H 2.82 0.01 2 281 26 32 PHE HB3 H 2.27 0.01 2 282 26 32 PHE HD1 H 6.69 0.01 1 283 26 32 PHE HD2 H 6.69 0.01 1 284 26 32 PHE C C 174.91 0.10 1 285 26 32 PHE CA C 57.45 0.10 1 286 26 32 PHE N N 116.41 0.10 1 287 27 33 GLN H H 8.68 0.01 1 288 27 33 GLN HA H 4.91 0.01 1 289 27 33 GLN HB2 H 1.97 0.01 1 290 27 33 GLN HB3 H 1.97 0.01 1 291 27 33 GLN HE21 H 7.49 0.01 2 292 27 33 GLN HE22 H 6.85 0.01 2 293 27 33 GLN HG2 H 2.33 0.01 2 294 27 33 GLN HG3 H 2.18 0.01 2 295 27 33 GLN C C 175.74 0.10 1 296 27 33 GLN CA C 53.63 0.10 1 297 27 33 GLN CD C 179.59 0.10 1 298 27 33 GLN CG C 33.42 0.10 1 299 27 33 GLN N N 119.50 0.10 1 300 27 33 GLN NE2 N 111.77 0.10 1 301 28 34 ILE H H 9.35 0.01 1 302 28 34 ILE HA H 3.98 0.01 1 303 28 34 ILE HB H 1.96 0.01 1 304 28 34 ILE HD1 H 0.24 0.01 1 305 28 34 ILE HG12 H 1.51 0.01 2 306 28 34 ILE HG13 H 0.81 0.01 2 307 28 34 ILE HG2 H 0.33 0.01 1 308 28 34 ILE C C 175.75 0.10 1 309 28 34 ILE CA C 60.22 0.10 1 310 28 34 ILE CD1 C 10.33 0.10 1 311 28 34 ILE CG2 C 18.22 0.10 1 312 28 34 ILE N N 125.17 0.10 1 313 29 35 LEU H H 9.00 0.01 1 314 29 35 LEU HA H 4.40 0.01 1 315 29 35 LEU HB2 H 1.41 0.01 2 316 29 35 LEU HB3 H 1.20 0.01 2 317 29 35 LEU HD1 H 0.69 0.01 1 318 29 35 LEU HD2 H 0.65 0.01 1 319 29 35 LEU C C 177.50 0.10 1 320 29 35 LEU CA C 55.47 0.10 1 321 29 35 LEU CD1 C 25.59 0.10 1 322 29 35 LEU CD2 C 22.21 0.10 1 323 29 35 LEU N N 128.24 0.10 1 324 30 36 ASN H H 7.89 0.01 1 325 30 36 ASN HA H 4.73 0.01 1 326 30 36 ASN HB2 H 2.90 0.01 1 327 30 36 ASN HB3 H 2.90 0.01 1 328 30 36 ASN HD21 H 8.01 0.01 2 329 30 36 ASN HD22 H 7.06 0.01 2 330 30 36 ASN C C 174.41 0.10 1 331 30 36 ASN CA C 53.71 0.10 1 332 30 36 ASN CB C 39.99 0.10 1 333 30 36 ASN CG C 177.24 0.10 1 334 30 36 ASN N N 115.25 0.10 1 335 30 36 ASN ND2 N 113.91 0.10 1 336 31 37 SER H H 8.88 0.01 1 337 31 37 SER HA H 4.22 0.01 1 338 31 37 SER HB2 H 2.95 0.01 2 339 31 37 SER HB3 H 2.19 0.01 2 340 31 37 SER C C 174.52 0.10 1 341 31 37 SER CA C 57.11 0.10 1 342 31 37 SER N N 121.50 0.10 1 343 32 38 SER H H 8.17 0.01 1 344 32 38 SER HA H 4.28 0.01 1 345 32 38 SER HB2 H 3.92 0.01 1 346 32 38 SER HB3 H 3.92 0.01 1 347 32 38 SER C C 175.07 0.10 1 348 32 38 SER CA C 60.32 0.10 1 349 32 38 SER N N 117.27 0.10 1 350 33 39 GLU H H 8.79 0.01 1 351 33 39 GLU HA H 4.56 0.01 1 352 33 39 GLU HB2 H 2.32 0.01 2 353 33 39 GLU HB3 H 2.14 0.01 2 354 33 39 GLU HG2 H 2.32 0.01 1 355 33 39 GLU HG3 H 2.32 0.01 1 356 33 39 GLU C C 176.79 0.10 1 357 33 39 GLU CA C 55.83 0.10 1 358 33 39 GLU N N 122.31 0.10 1 359 34 40 GLY H H 8.27 0.01 1 360 34 40 GLY HA2 H 4.23 0.01 2 361 34 40 GLY HA3 H 3.96 0.01 2 362 34 40 GLY C C 174.54 0.10 1 363 34 40 GLY CA C 46.04 0.10 1 364 34 40 GLY N N 108.58 0.10 1 365 35 41 ASP H H 8.57 0.01 1 366 35 41 ASP HA H 4.44 0.01 1 367 35 41 ASP HB2 H 2.54 0.01 1 368 35 41 ASP HB3 H 2.54 0.01 1 369 35 41 ASP C C 176.19 0.10 1 370 35 41 ASP CA C 55.29 0.10 1 371 35 41 ASP N N 119.33 0.10 1 372 36 42 TRP H H 7.90 0.01 1 373 36 42 TRP HA H 5.01 0.01 1 374 36 42 TRP HB2 H 2.97 0.01 1 375 36 42 TRP HB3 H 2.97 0.01 1 376 36 42 TRP HD1 H 7.08 0.01 1 377 36 42 TRP HE1 H 9.99 0.01 1 378 36 42 TRP HE3 H 7.17 0.01 1 379 36 42 TRP HZ2 H 7.40 0.01 1 380 36 42 TRP C C 175.09 0.10 1 381 36 42 TRP CA C 56.49 0.10 1 382 36 42 TRP CD1 C 126.47 0.10 1 383 36 42 TRP CE2 C 137.73 0.10 1 384 36 42 TRP N N 121.80 0.10 1 385 36 42 TRP NE1 N 129.27 0.10 1 386 37 43 TRP H H 8.82 0.01 1 387 37 43 TRP HA H 5.30 0.01 1 388 37 43 TRP HB2 H 2.97 0.01 2 389 37 43 TRP HB3 H 2.69 0.01 2 390 37 43 TRP HD1 H 7.06 0.01 1 391 37 43 TRP HE1 H 9.70 0.01 1 392 37 43 TRP HZ2 H 7.41 0.01 1 393 37 43 TRP C C 174.63 0.10 1 394 37 43 TRP CA C 53.31 0.10 1 395 37 43 TRP CD1 C 123.13 0.10 1 396 37 43 TRP CE2 C 138.00 0.10 1 397 37 43 TRP N N 124.40 0.10 1 398 37 43 TRP NE1 N 128.08 0.10 1 399 38 44 GLU H H 8.70 0.01 1 400 38 44 GLU HA H 4.25 0.01 1 401 38 44 GLU HB2 H 1.94 0.01 2 402 38 44 GLU HB3 H 1.43 0.01 2 403 38 44 GLU HG2 H 1.76 0.01 2 404 38 44 GLU HG3 H 1.48 0.01 2 405 38 44 GLU C C 176.41 0.10 1 406 38 44 GLU CA C 54.95 0.10 1 407 38 44 GLU N N 124.31 0.10 1 408 39 45 VAL H H 9.18 0.01 1 409 39 45 VAL HA H 5.21 0.01 1 410 39 45 VAL HB H 2.15 0.01 1 411 39 45 VAL HG1 H 0.61 0.01 1 412 39 45 VAL HG2 H 0.44 0.01 1 413 39 45 VAL C C 172.98 0.10 1 414 39 45 VAL CA C 59.38 0.10 1 415 39 45 VAL CB C 37.04 0.10 1 416 39 45 VAL CG1 C 21.35 0.10 1 417 39 45 VAL CG2 C 18.99 0.10 1 418 39 45 VAL N N 121.20 0.10 1 419 40 46 ARG H H 8.85 0.01 1 420 40 46 ARG HA H 5.20 0.01 1 421 40 46 ARG HB2 H 1.73 0.01 2 422 40 46 ARG HB3 H 1.54 0.01 2 423 40 46 ARG HD2 H 3.14 0.01 1 424 40 46 ARG HD3 H 3.14 0.01 1 425 40 46 ARG HE H 7.02 0.01 1 426 40 46 ARG HG2 H 1.30 0.01 1 427 40 46 ARG HG3 H 1.30 0.01 1 428 40 46 ARG C C 176.68 0.10 1 429 40 46 ARG CA C 53.91 0.10 1 430 40 46 ARG CD C 43.07 0.10 1 431 40 46 ARG CZ C 159.50 0.10 1 432 40 46 ARG N N 118.50 0.10 1 433 40 46 ARG NE N 82.88 0.10 1 434 41 47 SER H H 8.85 0.01 1 435 41 47 SER HA H 4.36 0.01 1 436 41 47 SER HB2 H 4.07 0.01 1 437 41 47 SER HB3 H 4.07 0.01 1 438 41 47 SER C C 177.68 0.10 1 439 41 47 SER CA C 57.52 0.10 1 440 41 47 SER N N 119.73 0.10 1 441 42 48 LEU H H 8.86 0.01 1 442 42 48 LEU HA H 4.24 0.01 1 443 42 48 LEU HB2 H 1.63 0.01 2 444 42 48 LEU HB3 H 1.49 0.01 2 445 42 48 LEU HD1 H 0.84 0.01 1 446 42 48 LEU HD2 H 0.79 0.01 1 447 42 48 LEU C C 178.46 0.10 1 448 42 48 LEU CA C 56.59 0.10 1 449 42 48 LEU CD1 C 25.56 0.10 1 450 42 48 LEU CD2 C 23.56 0.10 1 451 42 48 LEU N N 131.13 0.10 1 452 43 49 THR H H 8.44 0.01 1 453 43 49 THR HA H 4.17 0.01 1 454 43 49 THR HB H 3.99 0.01 1 455 43 49 THR HG2 H 1.25 0.01 1 456 43 49 THR C C 176.05 0.10 1 457 43 49 THR CA C 65.71 0.10 1 458 43 49 THR CB C 69.15 0.10 1 459 43 49 THR CG2 C 22.22 0.10 1 460 43 49 THR N N 116.24 0.10 1 461 44 50 THR H H 8.09 0.01 1 462 44 50 THR HA H 4.48 0.01 1 463 44 50 THR HB H 4.47 0.01 1 464 44 50 THR HG2 H 1.27 0.01 1 465 44 50 THR C C 176.70 0.10 1 466 44 50 THR CA C 61.67 0.10 1 467 44 50 THR CB C 71.00 0.10 1 468 44 50 THR CG2 C 21.63 0.10 1 469 44 50 THR N N 108.35 0.10 1 470 45 51 GLY H H 7.92 0.01 1 471 45 51 GLY HA2 H 4.25 0.01 2 472 45 51 GLY HA3 H 3.81 0.01 2 473 45 51 GLY C C 173.84 0.10 1 474 45 51 GLY CA C 45.62 0.10 1 475 45 51 GLY N N 111.32 0.10 1 476 46 52 GLU H H 8.13 0.01 1 477 46 52 GLU HA H 4.35 0.01 1 478 46 52 GLU HB2 H 1.95 0.01 1 479 46 52 GLU HB3 H 1.95 0.01 1 480 46 52 GLU HG2 H 2.32 0.01 2 481 46 52 GLU HG3 H 2.13 0.01 2 482 46 52 GLU C C 175.37 0.10 1 483 46 52 GLU CA C 56.60 0.10 1 484 46 52 GLU N N 120.93 0.10 1 485 47 53 THR H H 8.38 0.01 1 486 47 53 THR HA H 5.73 0.01 1 487 47 53 THR HB H 4.08 0.01 1 488 47 53 THR HG2 H 1.12 0.01 1 489 47 53 THR C C 174.46 0.10 1 490 47 53 THR CA C 59.28 0.10 1 491 47 53 THR CB C 71.29 0.10 1 492 47 53 THR CG2 C 21.22 0.10 1 493 47 53 THR N N 111.64 0.10 1 494 48 54 GLY H H 8.39 0.01 1 495 48 54 GLY HA2 H 4.19 0.01 2 496 48 54 GLY HA3 H 4.05 0.01 2 497 48 54 GLY C C 170.49 0.10 1 498 48 54 GLY CA C 45.28 0.10 1 499 48 54 GLY N N 108.95 0.10 1 500 49 55 TYR H H 8.56 0.01 1 501 49 55 TYR HA H 5.62 0.01 1 502 49 55 TYR HB2 H 2.72 0.01 2 503 49 55 TYR HB3 H 2.53 0.01 2 504 49 55 TYR HD1 H 6.89 0.01 1 505 49 55 TYR HD2 H 6.89 0.01 1 506 49 55 TYR HE1 H 6.79 0.01 1 507 49 55 TYR HE2 H 6.79 0.01 1 508 49 55 TYR C C 175.91 0.10 1 509 49 55 TYR CA C 57.40 0.10 1 510 49 55 TYR N N 119.53 0.10 1 511 50 56 ILE H H 8.90 0.01 1 512 50 56 ILE HA H 4.75 0.01 1 513 50 56 ILE HB H 1.30 0.01 1 514 50 56 ILE HD1 H -0.44 0.01 1 515 50 56 ILE HG12 H 0.93 0.01 1 516 50 56 ILE HG13 H 0.93 0.01 1 517 50 56 ILE HG2 H 0.57 0.01 1 518 50 56 ILE CA C 57.43 0.10 1 519 50 56 ILE CD1 C 14.78 0.10 1 520 50 56 ILE CG2 C 20.31 0.10 1 521 50 56 ILE N N 114.68 0.10 1 522 51 57 PRO HA H 3.92 0.01 1 523 51 57 PRO C C 176.70 0.10 1 524 51 57 PRO CA C 60.92 0.10 1 525 52 58 SER H H 7.95 0.01 1 526 52 58 SER HA H 2.79 0.01 1 527 52 58 SER HB2 H 1.97 0.01 2 528 52 58 SER HB3 H 1.59 0.01 2 529 52 58 SER CA C 62.18 0.10 1 530 52 58 SER N N 124.64 0.10 1 531 53 59 PRO HA H 4.36 0.01 1 532 53 59 PRO HD2 H 3.93 0.01 1 533 53 59 PRO HD3 H 3.93 0.01 1 534 53 59 PRO C C 176.87 0.10 1 535 53 59 PRO CA C 64.91 0.10 1 536 54 60 TYR H H 7.66 0.01 1 537 54 60 TYR HA H 4.38 0.01 1 538 54 60 TYR HB2 H 3.32 0.01 2 539 54 60 TYR HB3 H 3.08 0.01 2 540 54 60 TYR HD1 H 7.07 0.01 1 541 54 60 TYR HD2 H 7.07 0.01 1 542 54 60 TYR C C 174.16 0.10 1 543 54 60 TYR CA C 59.17 0.10 1 544 54 60 TYR N N 115.16 0.10 1 545 55 61 LEU H H 7.66 0.01 1 546 55 61 LEU HA H 5.30 0.01 1 547 55 61 LEU HB2 H 1.58 0.01 2 548 55 61 LEU HB3 H 1.44 0.01 2 549 55 61 LEU HD1 H 0.22 0.01 1 550 55 61 LEU HD2 H 0.19 0.01 1 551 55 61 LEU HG H 1.11 0.01 1 552 55 61 LEU C C 176.02 0.10 1 553 55 61 LEU CA C 53.31 0.10 1 554 55 61 LEU CD1 C 25.23 0.10 1 555 55 61 LEU CD2 C 22.58 0.10 1 556 55 61 LEU N N 118.99 0.10 1 557 56 62 ALA H H 9.01 0.01 1 558 56 62 ALA HA H 5.05 0.01 1 559 56 62 ALA HB H 1.38 0.01 1 560 56 62 ALA CA C 49.69 0.10 1 561 56 62 ALA CB C 21.65 0.10 1 562 56 62 ALA N N 121.80 0.10 1 563 57 63 PRO HA H 3.58 0.01 1 564 57 63 PRO C C 177.07 0.10 1 565 57 63 PRO CA C 62.74 0.10 1 566 58 64 VAL H H 7.99 0.01 1 567 58 64 VAL HA H 3.87 0.01 1 568 58 64 VAL HB H 1.88 0.01 1 569 58 64 VAL HG1 H 0.83 0.01 1 570 58 64 VAL HG2 H 0.78 0.01 1 571 58 64 VAL C C 175.67 0.10 1 572 58 64 VAL CA C 62.97 0.10 1 573 58 64 VAL CG1 C 21.38 0.10 1 574 58 64 VAL CG2 C 21.58 0.10 1 575 58 64 VAL N N 120.75 0.10 1 576 59 65 ASP H H 8.32 0.01 1 577 59 65 ASP HA H 4.58 0.01 1 578 59 65 ASP HB2 H 2.64 0.01 1 579 59 65 ASP HB3 H 2.64 0.01 1 580 59 65 ASP C C 174.72 0.10 1 581 59 65 ASP CA C 54.14 0.10 1 582 59 65 ASP N N 122.63 0.10 1 583 60 66 ARG H H 7.61 0.01 1 584 60 66 ARG HA H 4.11 0.01 1 585 60 66 ARG HB2 H 1.71 0.01 2 586 60 66 ARG HB3 H 1.55 0.01 2 587 60 66 ARG HD2 H 3.13 0.01 1 588 60 66 ARG HD3 H 3.13 0.01 1 589 60 66 ARG HE H 7.15 0.01 1 590 60 66 ARG HG2 H 1.43 0.01 1 591 60 66 ARG HG3 H 1.43 0.01 1 592 60 66 ARG CA C 57.03 0.10 1 593 60 66 ARG CD C 43.19 0.10 1 594 60 66 ARG CZ C 159.53 0.10 1 595 60 66 ARG N N 124.96 0.10 1 596 60 66 ARG NE N 84.66 0.10 1 stop_ save_ save_assignments_fynsh3a39vn53pv55l_intermediate _Saveframe_category assigned_chemical_shifts _Details 'Note: These chemical shift assignments are for a low-populated folding intermediate, not the native SH3 domain mutant.' loop_ _Software_label $NMRPipe $NMRViewJ $MUNIN $CATIA stop_ loop_ _Experiment_label '15N SQ CPMG' '15N TROSY/AntiTROSY CPMG' '1HN SQ CPMG' '13CO SQ CPMG' '13CA SQ CPMG' '1HA SQ CPMG' '13CH3 SQ CPMG' stop_ loop_ _Sample_label $sample_15N2H_H2O $sample_13C15N50%2H_H2O $sample_2-13C15N_D2O $sample_1-13C15N_D2O $sample_13C15N50%2H_D2O $sample_1-13C15N_H2O stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name intermediate _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 7 SER C C 174.74 0.10 1 2 2 8 THR H H 8.24 0.01 1 3 2 8 THR C C 173.32 0.10 1 4 2 8 THR CA C 62.23 0.26 1 5 2 8 THR CG2 C 21.87 0.10 1 6 2 8 THR N N 115.63 0.10 1 7 3 9 LEU H H 8.10 0.01 1 8 3 9 LEU HA H 5.30 0.10 1 9 3 9 LEU C C 176.59 0.10 1 10 3 9 LEU CA C 53.88 0.10 1 11 3 9 LEU CD1 C 25.50 0.15 1 12 3 9 LEU CD2 C 24.21 0.10 1 13 3 9 LEU N N 123.69 0.10 1 14 4 10 PHE H H 9.14 0.01 1 15 4 10 PHE HA H 4.89 0.10 1 16 4 10 PHE C C 172.50 0.10 1 17 4 10 PHE CA C 56.68 0.10 1 18 4 10 PHE N N 123.48 0.10 1 19 5 11 GLU H H 7.50 0.03 1 20 5 11 GLU HA H 4.70 0.10 1 21 5 11 GLU C C 174.16 0.10 1 22 5 11 GLU CA C 53.78 0.10 1 23 5 11 GLU N N 126.48 0.10 1 24 6 12 ALA H H 8.68 0.01 1 25 6 12 ALA HA H 3.70 0.10 1 26 6 12 ALA C C 179.80 0.10 1 27 6 12 ALA CA C 52.58 0.10 1 28 6 12 ALA CB C 20.47 0.10 1 29 6 12 ALA N N 126.01 0.10 1 30 7 13 LEU H H 8.75 0.02 1 31 7 13 LEU HA H 4.38 0.10 1 32 7 13 LEU C C 175.58 0.10 1 33 7 13 LEU CA C 54.79 0.10 1 34 7 13 LEU CD1 C 25.45 0.10 1 35 7 13 LEU CD2 C 22.67 0.10 1 36 7 13 LEU N N 123.09 0.10 1 37 8 14 TYR H H 7.35 0.01 1 38 8 14 TYR HA H 4.68 0.10 1 39 8 14 TYR C C 171.71 0.10 1 40 8 14 TYR CA C 54.98 0.10 1 41 8 14 TYR N N 114.90 0.10 1 42 9 15 ASP H H 8.38 0.01 1 43 9 15 ASP HA H 5.10 0.10 1 44 9 15 ASP C C 175.31 0.10 1 45 9 15 ASP CA C 53.67 0.10 1 46 9 15 ASP N N 116.19 0.10 1 47 10 16 TYR H H 8.53 0.01 1 48 10 16 TYR C C 173.52 0.10 1 49 10 16 TYR CA C 57.44 0.10 1 50 10 16 TYR N N 124.17 0.10 1 51 11 17 GLU H H 7.52 0.01 1 52 11 17 GLU HA H 4.23 0.10 1 53 11 17 GLU C C 173.89 0.10 1 54 11 17 GLU CA C 54.08 0.10 1 55 11 17 GLU N N 128.70 0.10 1 56 12 18 ALA H H 8.32 0.01 1 57 12 18 ALA HA H 3.90 0.10 1 58 12 18 ALA C C 178.76 0.10 1 59 12 18 ALA CA C 52.51 0.10 1 60 12 18 ALA CB C 19.69 0.14 1 61 12 18 ALA N N 127.15 0.10 1 62 13 19 ARG H H 10.21 0.01 1 63 13 19 ARG HA H 4.38 0.10 1 64 13 19 ARG C C 176.77 1.40 1 65 13 19 ARG CA C 55.86 0.10 1 66 13 19 ARG N N 122.47 0.10 1 67 14 20 THR H H 9.38 0.01 1 68 14 20 THR C C 174.94 0.21 1 69 14 20 THR CA C 59.58 0.26 1 70 14 20 THR N N 116.02 0.10 1 71 15 21 GLU H H 8.64 0.01 1 72 15 21 GLU C C 176.88 0.14 1 73 15 21 GLU CA C 57.50 0.10 1 74 15 21 GLU N N 117.96 0.10 1 75 16 22 ASP H H 8.16 0.01 1 76 16 22 ASP HA H 4.75 0.10 1 77 16 22 ASP C C 175.76 0.22 1 78 16 22 ASP CA C 54.31 0.23 1 79 16 22 ASP N N 117.12 0.10 1 80 17 23 ASP H H 8.23 0.01 1 81 17 23 ASP HA H 5.47 0.10 1 82 17 23 ASP C C 175.38 0.23 1 83 17 23 ASP CA C 52.18 0.10 1 84 17 23 ASP N N 119.39 0.10 1 85 18 24 LEU H H 8.18 0.01 1 86 18 24 LEU HA H 4.71 0.10 1 87 18 24 LEU C C 176.67 0.10 1 88 18 24 LEU CA C 54.32 0.55 1 89 18 24 LEU CD1 C 25.43 0.18 1 90 18 24 LEU CD2 C 23.74 0.10 1 91 18 24 LEU N N 120.66 0.10 1 92 19 25 SER H H 8.12 0.01 1 93 19 25 SER C C 174.00 0.10 1 94 19 25 SER CA C 57.84 0.10 1 95 19 25 SER N N 115.11 0.10 1 96 20 26 PHE H H 8.81 0.01 1 97 20 26 PHE HA H 5.16 0.11 1 98 20 26 PHE C C 174.19 0.10 1 99 20 26 PHE CA C 56.73 0.10 1 100 20 26 PHE N N 115.61 0.10 1 101 21 27 HIS H H 8.65 0.01 1 102 21 27 HIS HA H 5.50 0.14 1 103 21 27 HIS C C 174.44 0.10 1 104 21 27 HIS CA C 53.73 0.50 1 105 21 27 HIS N N 117.44 0.10 1 106 22 28 LYS H H 8.84 0.01 1 107 22 28 LYS HA H 3.56 0.16 1 108 22 28 LYS C C 177.45 0.15 1 109 22 28 LYS CA C 58.48 0.34 1 110 22 28 LYS N N 121.66 0.10 1 111 23 29 GLY H H 8.80 0.01 1 112 23 29 GLY C C 174.09 0.10 1 113 23 29 GLY CA C 44.78 0.36 1 114 23 29 GLY N N 115.08 0.10 1 115 24 30 GLU H H 8.14 0.01 1 116 24 30 GLU HA H 3.97 0.10 1 117 24 30 GLU CA C 57.67 0.10 1 118 24 30 GLU N N 123.43 0.10 1 119 25 31 LYS HA H 5.06 0.10 1 120 25 31 LYS C C 175.67 0.10 1 121 25 31 LYS CA C 55.06 0.10 1 122 26 32 PHE H H 9.11 0.01 1 123 26 32 PHE HA H 5.26 0.10 1 124 26 32 PHE C C 175.05 0.10 1 125 26 32 PHE CA C 56.49 0.10 1 126 26 32 PHE N N 118.46 0.10 1 127 27 33 GLN H H 9.11 0.01 1 128 27 33 GLN HA H 4.91 0.10 1 129 27 33 GLN C C 176.12 0.10 1 130 27 33 GLN CA C 54.44 0.10 1 131 27 33 GLN N N 120.91 0.10 1 132 28 34 ILE H H 9.06 0.01 1 133 28 34 ILE HA H 3.98 0.10 1 134 28 34 ILE C C 175.88 0.10 1 135 28 34 ILE CA C 62.70 0.16 1 136 28 34 ILE CD1 C 13.70 0.10 1 137 28 34 ILE CG2 C 17.81 0.10 1 138 28 34 ILE N N 126.86 0.10 1 139 29 35 LEU H H 9.05 0.01 1 140 29 35 LEU HA H 4.40 0.10 1 141 29 35 LEU C C 177.50 0.10 1 142 29 35 LEU CA C 55.47 0.36 1 143 29 35 LEU CD1 C 25.59 0.19 1 144 29 35 LEU CD2 C 22.21 0.10 1 145 29 35 LEU N N 129.56 0.10 1 146 30 36 ASN H H 8.03 0.01 1 147 30 36 ASN HA H 4.73 0.11 1 148 30 36 ASN C C 174.28 0.10 1 149 30 36 ASN CA C 53.71 0.29 1 150 30 36 ASN N N 115.91 0.10 1 151 31 37 SER H H 8.88 0.10 1 152 31 37 SER C C 174.52 0.18 1 153 31 37 SER CA C 56.66 0.10 1 154 31 37 SER N N 121.50 1.40 1 155 32 38 SER H H 7.95 0.01 1 156 32 38 SER C C 175.07 0.30 1 157 32 38 SER CA C 59.46 0.10 1 158 32 38 SER N N 116.97 0.10 1 159 33 39 GLU H H 8.67 0.01 1 160 33 39 GLU HA H 4.56 0.10 1 161 33 39 GLU C C 176.79 0.16 1 162 33 39 GLU CA C 56.60 0.10 1 163 33 39 GLU N N 121.73 0.10 1 164 34 40 GLY H H 8.27 0.05 1 165 34 40 GLY CA C 46.04 0.45 1 166 34 40 GLY N N 108.58 0.27 1 167 35 41 ASP C C 175.73 0.10 1 168 36 42 TRP H H 7.83 0.01 1 169 36 42 TRP HA H 5.01 0.11 1 170 36 42 TRP HE1 H 10.10 0.01 1 171 36 42 TRP C C 175.09 0.23 1 172 36 42 TRP CA C 55.31 0.10 1 173 36 42 TRP N N 119.43 0.10 1 174 36 42 TRP NE1 N 129.45 0.10 1 175 37 43 TRP H H 9.69 0.01 1 176 37 43 TRP HE1 H 9.64 0.01 1 177 37 43 TRP C C 174.63 0.25 1 178 37 43 TRP N N 123.34 0.10 1 179 37 43 TRP NE1 N 127.41 0.10 1 180 38 44 GLU H H 8.81 0.01 1 181 38 44 GLU HA H 4.55 0.10 1 182 38 44 GLU C C 176.41 0.10 1 183 38 44 GLU CA C 55.54 0.10 1 184 38 44 GLU N N 124.89 0.10 1 185 39 45 VAL H H 9.25 0.01 1 186 39 45 VAL HA H 5.21 0.11 1 187 39 45 VAL C C 173.19 0.10 1 188 39 45 VAL CG1 C 21.35 2.19 1 189 39 45 VAL CG2 C 19.45 0.10 1 190 39 45 VAL N N 120.78 0.10 1 191 40 46 ARG H H 8.90 0.01 1 192 40 46 ARG HA H 5.20 0.18 1 193 40 46 ARG C C 176.68 0.20 1 194 40 46 ARG CA C 53.45 0.10 1 195 40 46 ARG N N 118.00 0.10 1 196 41 47 SER H H 9.02 0.01 1 197 41 47 SER C C 177.44 0.10 1 198 41 47 SER CA C 58.04 0.10 1 199 41 47 SER N N 120.42 0.10 1 200 42 48 LEU H H 8.75 0.01 1 201 42 48 LEU HA H 4.24 0.10 1 202 42 48 LEU C C 178.19 0.10 1 203 42 48 LEU CA C 56.59 0.41 1 204 42 48 LEU CD1 C 25.56 0.10 1 205 42 48 LEU CD2 C 23.20 0.10 1 206 42 48 LEU N N 130.33 0.10 1 207 43 49 THR H H 8.33 0.01 1 208 43 49 THR C C 176.28 0.10 1 209 43 49 THR CA C 65.15 0.10 1 210 43 49 THR CG2 C 22.22 0.32 1 211 43 49 THR N N 115.28 0.10 1 212 44 50 THR H H 8.04 0.01 1 213 44 50 THR C C 176.92 0.10 1 214 44 50 THR CA C 61.67 0.25 1 215 44 50 THR CG2 C 21.63 0.10 1 216 44 50 THR N N 107.77 0.10 1 217 45 51 GLY H H 7.81 0.01 1 218 45 51 GLY CA C 45.62 4.74 1 219 45 51 GLY N N 110.93 0.10 1 220 46 52 GLU HA H 4.35 0.10 1 221 46 52 GLU C C 175.62 0.10 1 222 46 52 GLU CA C 56.26 0.10 1 223 47 53 THR H H 8.47 0.01 1 224 47 53 THR C C 174.46 0.21 1 225 47 53 THR CA C 60.18 0.10 1 226 47 53 THR N N 114.25 0.10 1 227 48 54 GLY H H 8.63 0.01 1 228 48 54 GLY CA C 45.28 0.45 1 229 48 54 GLY N N 110.95 0.10 1 230 49 55 TYR HA H 5.96 0.10 1 231 49 55 TYR C C 175.91 0.22 1 232 49 55 TYR CA C 56.72 0.10 1 233 50 56 ILE H H 9.15 0.01 1 234 50 56 ILE HA H 5.15 0.10 1 235 50 56 ILE CA C 58.25 0.10 1 236 50 56 ILE CD1 C 13.82 0.10 1 237 50 56 ILE CG2 C 18.88 0.10 1 238 50 56 ILE N N 113.01 0.10 1 239 51 57 PRO C C 175.83 0.10 1 240 51 57 PRO CA C 62.25 0.10 1 241 52 58 SER H H 7.25 0.01 1 242 52 58 SER HA H 2.63 0.10 1 243 52 58 SER CA C 61.82 0.10 1 244 52 58 SER N N 116.11 0.10 1 245 53 59 PRO HA H 3.99 0.10 1 246 53 59 PRO C C 176.49 0.10 1 247 53 59 PRO CA C 63.13 0.13 1 248 54 60 TYR H H 7.29 0.01 1 249 54 60 TYR HA H 4.52 0.10 1 250 54 60 TYR C C 175.77 0.10 1 251 54 60 TYR CA C 56.65 0.14 1 252 54 60 TYR N N 117.81 0.10 1 253 55 61 LEU H H 7.24 0.01 1 254 55 61 LEU C C 176.31 0.10 1 255 55 61 LEU CA C 54.64 0.10 1 256 55 61 LEU CD1 C 25.03 0.10 1 257 55 61 LEU CD2 C 23.65 0.10 1 258 55 61 LEU N N 122.32 0.10 1 259 56 62 ALA H H 8.10 0.01 1 260 56 62 ALA HA H 4.30 0.10 1 261 56 62 ALA CA C 50.48 0.10 1 262 56 62 ALA CB C 17.76 0.10 1 263 56 62 ALA N N 127.01 0.10 1 264 57 63 PRO HA H 4.38 0.10 1 265 57 63 PRO C C 177.03 0.11 1 266 57 63 PRO CA C 63.26 0.10 1 267 58 64 VAL H H 8.11 0.01 1 268 58 64 VAL HA H 4.12 0.10 1 269 58 64 VAL C C 175.89 0.10 1 270 58 64 VAL CG1 C 21.38 0.10 1 271 58 64 VAL CG2 C 20.24 0.10 1 272 58 64 VAL N N 119.53 0.10 1 273 59 65 ASP H H 8.32 0.05 1 274 59 65 ASP HA H 4.58 0.10 1 275 59 65 ASP C C 175.07 0.10 1 276 59 65 ASP CA C 54.14 0.28 1 277 59 65 ASP N N 122.63 1.56 1 stop_ save_