data_5310 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and Sidechain 1H, 13C and 15N resonance assignments for PLC-gamma 1 C-terminal SH2 domain complexed with a PDGFR-derived phosphopeptide ; _BMRB_accession_number 5310 _BMRB_flat_file_name bmr5310.str _Entry_type original _Submission_date 2002-03-04 _Accession_date 2002-03-04 _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 Forman-Kay Julie D . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 675 "13C chemical shifts" 460 "15N chemical shifts" 133 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-17 update BMRB 'Updating non-standard residue' stop_ loop_ _Related_BMRB_accession_number _Relationship 5318 'Protein in free form.' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Nuclear magnetic resonance structure of an SH2 domain of phospholipase C-gamma 1 complexed with a high affinity binding peptide ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 8181064 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pascal Steve M. . 2 Singer Alex U. . 3 Gish Gerry . . 4 Yamazaki Toshio . . 5 Shoelson Steven E. . 6 Pawson Tony . . 7 Kay Lewis E. . 8 Forman-Kay Julie D. . stop_ _Journal_abbreviation Cell _Journal_volume 77 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 461 _Page_last 472 _Year 1994 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _Citation_full ; Stahl ML, Ferenz CR, Kelleher KL, Kriz RW, Knopf JL. Sequence similarity of phospholipase C with the non-catalytic region of src. Nature. 1988 Mar 17;332(6161):269-72. ; _Citation_title 'Sequence similarity of phospholipase C with the non-catalytic region of src.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 2831461 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Stahl 'M. L.' L. . 2 Ferenz 'C. R.' R. . 3 Kelleher 'K. L.' L. . 4 Kriz 'R. W.' W. . 5 Knopf 'J. L.' L. . stop_ _Journal_abbreviation Nature _Journal_name_full Nature _Journal_volume 332 _Journal_issue 6161 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 269 _Page_last 272 _Year 1988 _Details ; The production of the second messenger molecules diacylglycerol and inositol 1,4,5-trisphosphate is mediated by activated phosphatidylinositol-specific phospholipase C (PLC) enzymes. Here we report the cloning of a bovine brain complementary DNA encoding an enzyme PLC-148 that is characterized by calcium-dependent and phosphatidylinositol-specific phospholipase C activity when expressed in mammalian cells. Bovine brain messenger RNA contains a 7.5-kilobase transcript corresponding to the isolated cDNA; a related transcript of the same size is present in mRNA from some but not all human cell lines tested. Southern blot analysis of the bovine genome indicated that one or possibly two genes hybridize to the cloned PLC-148 cDNA. There is a striking sequence similarity between specific regions of PLC-148 and the non-catalytic domain of the non-receptor tyrosine kinases. The newly characterized crk transforming gene of the avian sarcoma virus CT10 also contains extensive sequence similarities with PLC-148. ; save_ save_ref_2 _Saveframe_category citation _Citation_full ; Piccione E, Case RD, Domchek SM, Hu P, Chaudhuri M, Backer JM, Schlessinger J, Shoelson SE. Phosphatidylinositol 3-kinase p85 SH2 domain specificity defined by direct phosphopeptide/SH2 domain binding. Biochemistry. 1993 Apr 6;32(13):3197-202. ; _Citation_title 'Phosphatidylinositol 3-kinase p85 SH2 domain specificity defined by direct phosphopeptide/SH2 domain binding.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 8384875 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Piccione E. . . 2 Case 'R. D.' D. . 3 Domchek 'S. M.' M. . 4 Hu P. . . 5 Chaudhuri M. . . 6 Backer 'J. M.' M. . 7 Schlessinger J. . . 8 Shoelson 'S. E.' E. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 32 _Journal_issue 13 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 3197 _Page_last 3202 _Year 1993 _Details ; We have developed a competition binding assay to quantify relative affinities of isolated Src-homology 2 (SH2) domains for phosphopeptide sequences. Eleven synthetic 11-12-amino acid phosphopeptides containing YMXM or YVXM recognition motifs bound to a PI 3-kinase p85 SH2 domain with highest affinities, including sequences surrounding phosphorylated tyrosines of the PDGF, CSF-1/c-Fms, and kit-encoded receptors, IRS-1, and polyoma middle T antigens; matched, unphosphorylated sequences did not bind. A scrambled YMXM phosphopeptide or sequences corresponding to the GAP or PLC-gamma SH2 domain binding motifs of the PDGF, FGF, and EGF receptors bound to the p85 SH2 domain with 30-100-fold reduced affinity, indicating that this affinity range confers specificity. Binding specificity was appropriately reversed with an SH2 domain from PLC-gamma: a phosphopeptide corresponding to the site surrounding PDGF receptor Tyr1021 binds with approximately 40-fold higher affinity than a YMXM-phosphopeptide. We conclude that essential features of specific phosphoprotein/SH2 domain interactions can be reconstituted using truncated versions of both the phosphoprotein (a phosphopeptide) and cognate SH2 domain-containing protein (the SH2 domain). SH2 domain binding specificity results from differences in affinity conferred by the linear sequence surrounding phosphotyrosine. ; save_ save_ref_3 _Saveframe_category citation _Citation_full ; Brunger, A.T. (1992) X-PLOR Version 3.1: A System for X-Ray Crystallography and NMR (New Haven, Connecticut: Yale University Press). ; _Citation_title . _Citation_status . _Citation_type . _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details . save_ save_ref_4 _Saveframe_category citation _Citation_full ; Miguel Giacchella R. [The history of the discovery of anesthesia. Progress is the attainment of utopia] Rev Soc Odontol La Plata. 1988 Apr;1(1):29-30. ; _Citation_title '[The history of the discovery of anesthesia. Progress is the attainment of utopia]' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 3078736 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'Miguel Giacchella' R . . stop_ _Journal_abbreviation . _Journal_name_full 'Revista de la Sociedad Odontolagica de La Plata' _Journal_volume 1 _Journal_issue 1 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 29 _Page_last 30 _Year 1988 _Details . save_ ################################## # Molecular system description # ################################## save_system_PLCC_SH2 _Saveframe_category molecular_system _Mol_system_name 'phospholipase C gamma-1 C-terminal SH2 domain' _Abbreviation_common 'PLCC SH2' _Enzyme_commission_number 3.1.4.3 loop_ _Mol_system_component_name _Mol_label 'PLCC SH2 domain' $PLCC_SH2 'phosphopeptide ligand' $pY1021 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function 'Binds cell surface receptors and participates in intracellular signalling.' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PLCC_SH2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'PLCC SH2' _Abbreviation_common 'PLCC SH2' _Molecular_mass . _Mol_thiol_state 'all free' _Details ; Residues 663 to 759 of PLC gamma-1, with five add'l N-term and three add'l C-term residues. ; ############################## # Polymer residue sequence # ############################## _Residue_count 105 _Mol_residue_sequence ; GSPGIHESKEWYHASLTRAQ AEHMLMRVPRDGAFLVRKRN EPNSYAISFRAEGKIKHCRV QQEGQTVMLGNSEFDSLVDL ISYYEKHPLYRKMKLRYPIN EENSS ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 PRO 4 GLY 5 ILE 6 HIS 7 GLU 8 SER 9 LYS 10 GLU 11 TRP 12 TYR 13 HIS 14 ALA 15 SER 16 LEU 17 THR 18 ARG 19 ALA 20 GLN 21 ALA 22 GLU 23 HIS 24 MET 25 LEU 26 MET 27 ARG 28 VAL 29 PRO 30 ARG 31 ASP 32 GLY 33 ALA 34 PHE 35 LEU 36 VAL 37 ARG 38 LYS 39 ARG 40 ASN 41 GLU 42 PRO 43 ASN 44 SER 45 TYR 46 ALA 47 ILE 48 SER 49 PHE 50 ARG 51 ALA 52 GLU 53 GLY 54 LYS 55 ILE 56 LYS 57 HIS 58 CYS 59 ARG 60 VAL 61 GLN 62 GLN 63 GLU 64 GLY 65 GLN 66 THR 67 VAL 68 MET 69 LEU 70 GLY 71 ASN 72 SER 73 GLU 74 PHE 75 ASP 76 SER 77 LEU 78 VAL 79 ASP 80 LEU 81 ILE 82 SER 83 TYR 84 TYR 85 GLU 86 LYS 87 HIS 88 PRO 89 LEU 90 TYR 91 ARG 92 LYS 93 MET 94 LYS 95 LEU 96 ARG 97 TYR 98 PRO 99 ILE 100 ASN 101 GLU 102 GLU 103 ASN 104 SER 105 SER stop_ _Sequence_homology_query_date 2008-03-24 _Sequence_homology_query_revised_last_date 2008-03-03 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 SWISS-PROT Q62077 'PLCG1_MOUSE1-phosphatidylinositol-4,5-bisphosphatephosphodiesterase gamma-1 (Phosphoinositidephospholipase C) (PLC-gamma' 8.06 1302 100 100 4e-51 SWISS-PROT P08487 'PLCG1_BOVIN1-phosphatidylinositol-4,5-bisphosphatephosphodiesterase gamma-1 (Phosphoinositidephospholipase C) (PLC-gamma' 8.13 1291 100 100 4e-51 SWISS-PROT P19174 'PLCG1_HUMAN1-phosphatidylinositol-4,5-bisphosphatephosphodiesterase gamma-1 (Phosphoinositidephospholipase C) (PLC-gamma' 8.14 1290 100 100 4e-51 SWISS-PROT P10686 'PLCG1_RAT1-phosphatidylinositol-4,5-bisphosphatephosphodiesterase gamma-1 (Phosphoinositidephospholipase C) (PLC-gamma-1' 8.14 1290 100 100 4e-51 REF XP_514650.2 'PREDICTED: phospholipase C gamma 1 [Pantroglodytes]' 6.44 1630 100 100 4e-51 REF XP_001500255.1 'PREDICTED: similar to PLCG1variant protein, partial [Equus caballus]' 8.09 1298 100 100 4e-51 REF XP_001087295.1 'PREDICTED: similar tophospholipase C gamma 1 isoform a [Macaca mulatta]' 8.13 1291 100 100 4e-51 REF NP_002651.2 'phospholipase C gamma 1 isoform a[Homo sapiens]' 8.13 1291 100 100 4e-51 REF XP_542998.2 'PREDICTED: similar to1-phosphatidylinositol-4,5-bisphosphatephosphodiesterase gamma 1 (Phosphoinositidephospholipase C)' 8.41 1249 100 100 4e-51 PRF 1404383A 'phospholipase C' 8.13 1291 100 100 4e-51 GenBank EDL96615.1 'phospholipase C, gamma 1, isoform CRA_b[Rattus norvegicus]' 8.14 1290 100 100 4e-51 GenBank ABK42331.1 'phospholipase C-gamma1 [syntheticconstruct]' 8.14 1290 100 100 4e-51 GenBank EDL96614.1 'phospholipase C, gamma 1, isoform CRA_a[Rattus norvegicus]' 8.16 1286 100 100 4e-51 GenBank EAW75989.1 'phospholipase C, gamma 1, isoform CRA_a[Homo sapiens]' 10.76 976 100 100 4e-51 GenBank EAW75993.1 'phospholipase C, gamma 1, isoform CRA_d[Homo sapiens]' 17.33 606 100 100 4e-51 EMBL CAM23068.1 'phospholipase C, gamma 1 [Musmusculus]' 8.06 1302 100 100 4e-51 EMBL CAM28260.1 'phospholipase C, gamma 1 [Homosapiens]' 8.13 1291 100 100 4e-51 EMBL CAA68406.1 'unnamed protein product [Bos taurus]' 8.13 1291 100 100 4e-51 EMBL CAM23067.1 'phospholipase C, gamma 1 [Musmusculus]' 8.14 1290 100 100 4e-51 EMBL CAA18537.1 'phospholipase C, gamma 1 [Homo sapiens]' 8.14 1290 100 100 4e-51 DBJ BAE06110.1 'PLCG1 variant protein [Homo sapiens]' 7.44 1412 100 100 4e-51 DBJ BAG10236.1 'phospholipase C, gamma 1 [syntheticconstruct]' 8.14 1290 100 100 4e-51 DBJ BAE21990.1 'unnamed protein product [Mus musculus]' 8.91 1178 100 100 4e-51 PDB 2PLE 'A Chain A, Nuclear Magnetic ResonanceStructure Of An Sh2 Domain Of Phospholipase C-Gamma1Complexed With A High Affinity' 100.00 105 100 100 7e-56 PDB 2PLD 'A Chain A, Nuclear Magnetic ResonanceStructure Of An Sh2 Domain Of Phospholipase C-Gamma1Complexed With A High Affinity' 100.00 105 100 100 7e-56 PDB 2FCI 'A Chain A, Structural Basis For TheRequirement Of Two Phosphotyrosines In SignalingMediated By Syk Tyrosine Kinase' 100.00 105 100 100 7e-56 BMRB 5318 'PLCC SH2' 100.00 105 100 100 7e-56 stop_ save_ save_pY1021 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'PDGFR-derived phosphopeptide, residues 1018 to 1029' _Abbreviation_common pY1021 _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 12 _Mol_residue_sequence DNDXIIPLPDPK loop_ _Residue_seq_code _Residue_label 1 ASP 2 ASN 3 ASP 4 PTR 5 ILE 6 ILE 7 PRO 8 LEU 9 PRO 10 ASP 11 PRO 12 LYS stop_ _Sequence_homology_query_date 2005-11-24 _Sequence_homology_query_revised_last_date 2002-05-25 save_ ###################### # Polymer residues # ###################### save_chem_comp_PTR _Saveframe_category polymer_residue _Mol_type 'L-peptide linking' _Name_common O-PHOSPHOTYROSINE _BMRB_code . _PDB_code PTR _Standard_residue_derivative . _Molecular_mass 261.168 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jul 21 17:23:41 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD1 CD1 C . 0 . ? CD2 CD2 C . 0 . ? CE1 CE1 C . 0 . ? CE2 CE2 C . 0 . ? CZ CZ C . 0 . ? OH OH O . 0 . ? P P P . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? H H H . 0 . ? HN2 HN2 H . 0 . ? HA HA H . 0 . ? HXT HXT H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HD1 HD1 H . 0 . ? HD2 HD2 H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 H . 0 . ? HO2P HO2P H . 0 . ? HO3P HO3P H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N HN2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB CG CD1 ? ? SING CG CD2 ? ? SING CD1 CE1 ? ? SING CD1 HD1 ? ? DOUB CD2 CE2 ? ? SING CD2 HD2 ? ? DOUB CE1 CZ ? ? SING CE1 HE1 ? ? SING CE2 CZ ? ? SING CE2 HE2 ? ? SING CZ OH ? ? SING OH P ? ? DOUB P O1P ? ? SING P O2P ? ? SING P O3P ? ? SING O2P HO2P ? ? SING O3P HO3P ? ? stop_ save_ ############# # Ligands # ############# save_PTR _Saveframe_category ligand _Mol_type non-polymer _Name_common PTR _Molecular_mass . _Details . _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PLCC_SH2 Cow 9913 Eukaryota Metazoa . . $pY1021 . . . . . . 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 _Details $PLCC_SH2 'recombinant technology' 'E. coli' . . BL21 . '50 mg protein/L of E.coli culture.' $pY1021 '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 $PLCC_SH2 1.5 mM '[U-99% 13C; U-99% 15N]' $pY1021 1.5 mM . stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version . loop_ _Task 'combined distance geometry-simulated annealing calculations' stop_ _Details . _Citation_label $ref_3 save_ save_STEREOSEARCH _Saveframe_category software _Name STEREOSEARCH _Version . loop_ _Task 'extraction of torsion angle restraint values' stop_ _Details . _Citation_label $ref_4 save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UNITY _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_13C-_or_15N-edited_NOESY-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C- or 15N-edited NOESY-HSQC' _Sample_label $sample_1 save_ save_3D_15N-edited_TOCSY-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-edited TOCSY-HSQC' _Sample_label $sample_1 save_ save_CN_NOESY-HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'CN NOESY-HSQC' _Sample_label $sample_1 save_ save_HBCBCA(CO)NNH_4 _Saveframe_category NMR_applied_experiment _Experiment_name HBCBCA(CO)NNH _Sample_label $sample_1 save_ save_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_(HB)CB(CGCD)HD_6 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCD)HD _Sample_label $sample_1 save_ save_(HB)CB(CGCDCE)HE_7 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCDCE)HE _Sample_label $sample_1 save_ save_HMQC_J_8 _Saveframe_category NMR_applied_experiment _Experiment_name 'HMQC J' _Sample_label $sample_1 save_ save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.4 0.2 n/a temperature 303 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 _Reference_correction_type water H 1 protons ppm 4.725 internal direct cylindrical internal parallel 1.0 temperature urea N 15 'amino nitrogens' ppm 78.98 external direct cylindrical external parallel 1.0 . 'sodium acetate' C 13 'methyl carbon' ppm 25.59 external direct cylindrical external parallel 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details 'Some protons (e.g Arg Nh) unobservable due to line broadening or overlap with similar species.' loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'PLCC SH2 domain' _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 . 3 PRO HA H 4.53 0.02 1 2 . 3 PRO HB2 H 2.34 0.02 2 3 . 3 PRO HB3 H 1.95 0.02 2 4 . 3 PRO HG2 H 2.08 0.02 2 5 . 3 PRO HD2 H 3.90 0.02 2 6 . 3 PRO HD3 H 3.79 0.02 2 7 . 3 PRO C C 177.0 0.05 1 8 . 3 PRO CA C 63.2 0.05 1 9 . 3 PRO CB C 31.9 0.05 1 10 . 3 PRO CG C 27.1 0.05 1 11 . 3 PRO CD C 50.5 0.05 1 12 . 4 GLY H H 8.58 0.02 1 13 . 4 GLY HA2 H 4.06 0.02 2 14 . 4 GLY HA3 H 3.86 0.02 2 15 . 4 GLY C C 174.4 0.05 1 16 . 4 GLY CA C 45.1 0.05 1 17 . 4 GLY N N 109.3 0.05 1 18 . 5 ILE H H 8.28 0.02 1 19 . 5 ILE HA H 4.11 0.02 1 20 . 5 ILE HB H 1.92 0.02 1 21 . 5 ILE HG12 H 1.44 0.02 2 22 . 5 ILE HG13 H 1.25 0.02 2 23 . 5 ILE HG2 H 0.94 0.02 1 24 . 5 ILE HD1 H 0.89 0.02 1 25 . 5 ILE C C 176.0 0.05 1 26 . 5 ILE CA C 61.7 0.05 1 27 . 5 ILE CB C 38.1 0.05 1 28 . 5 ILE CG1 C 27.3 0.05 1 29 . 5 ILE CG2 C 17.6 0.05 1 30 . 5 ILE CD1 C 12.8 0.05 1 31 . 5 ILE N N 121.3 0.05 1 32 . 6 HIS H H 8.30 0.02 1 33 . 6 HIS HA H 4.36 0.02 1 34 . 6 HIS HB2 H 3.03 0.02 2 35 . 6 HIS HD1 H 6.27 0.02 2 36 . 6 HIS HE1 H 8.19 0.02 2 37 . 6 HIS C C 174.6 0.05 1 38 . 6 HIS CA C 56.3 0.05 1 39 . 6 HIS CB C 29.9 0.05 1 40 . 6 HIS CD2 C 118.5 0.05 1 41 . 6 HIS CE1 C 137.6 0.05 1 42 . 6 HIS N N 119.8 0.05 1 43 . 6 HIS NE2 N 172.0 0.05 1 44 . 7 GLU H H 7.75 0.02 1 45 . 7 GLU HA H 4.01 0.02 1 46 . 7 GLU HB2 H 1.82 0.02 2 47 . 7 GLU HG2 H 2.02 0.02 2 48 . 7 GLU HG3 H 1.97 0.02 2 49 . 7 GLU C C 176.0 0.05 1 50 . 7 GLU CA C 57.3 0.05 1 51 . 7 GLU CB C 29.7 0.05 1 52 . 7 GLU CG C 36.5 0.05 1 53 . 7 GLU N N 119.9 0.05 1 54 . 8 SER H H 7.62 0.02 1 55 . 8 SER HA H 4.12 0.02 1 56 . 8 SER HB2 H 3.73 0.02 1 57 . 8 SER HB3 H 3.59 0.02 1 58 . 8 SER C C 174.3 0.05 1 59 . 8 SER CA C 57.7 0.05 1 60 . 8 SER CB C 63.3 0.05 1 61 . 8 SER N N 113.5 0.05 1 62 . 9 LYS H H 7.73 0.02 1 63 . 9 LYS HA H 4.09 0.02 1 64 . 9 LYS HB2 H 1.10 0.02 1 65 . 9 LYS HB3 H 0.74 0.02 1 66 . 9 LYS HG2 H 1.26 0.02 2 67 . 9 LYS HG3 H 1.17 0.02 2 68 . 9 LYS HD2 H 1.63 0.02 2 69 . 9 LYS HE2 H 3.00 0.02 2 70 . 9 LYS HE3 H 2.91 0.02 2 71 . 9 LYS C C 177.5 0.05 1 72 . 9 LYS CA C 54.9 0.05 1 73 . 9 LYS CB C 31.2 0.05 1 74 . 9 LYS CG C 24.0 0.05 1 75 . 9 LYS CD C 28.3 0.05 1 76 . 9 LYS CE C 41.9 0.05 1 77 . 9 LYS N N 122.1 0.05 1 78 . 10 GLU H H 8.82 0.02 1 79 . 10 GLU HA H 4.05 0.02 1 80 . 10 GLU HB2 H 2.02 0.02 2 81 . 10 GLU HG2 H 2.33 0.02 2 82 . 10 GLU C C 175.1 0.05 1 83 . 10 GLU CA C 58.4 0.05 1 84 . 10 GLU CB C 29.6 0.05 1 85 . 10 GLU CG C 36.2 0.05 1 86 . 10 GLU N N 120.5 0.05 1 87 . 11 TRP H H 6.34 0.02 1 88 . 11 TRP HA H 4.84 0.02 1 89 . 11 TRP HB2 H 3.62 0.02 1 90 . 11 TRP HB3 H 2.87 0.02 1 91 . 11 TRP HD1 H 7.36 0.02 1 92 . 11 TRP HE1 H 11.2 0.02 1 93 . 11 TRP HE3 H 7.45 0.02 1 94 . 11 TRP HZ2 H 7.56 0.02 1 95 . 11 TRP HZ3 H 6.81 0.02 1 96 . 11 TRP HH2 H 6.74 0.02 1 97 . 11 TRP C C 175.5 0.05 1 98 . 11 TRP CA C 53.7 0.05 1 99 . 11 TRP CB C 30.9 0.05 1 100 . 11 TRP CD1 C 129.7 0.05 1 101 . 11 TRP CE3 C 121.8 0.05 1 102 . 11 TRP CZ2 C 114.6 0.05 1 103 . 11 TRP CZ3 C 119.4 0.05 1 104 . 11 TRP CH2 C 123.4 0.05 1 105 . 11 TRP N N 109.4 0.05 1 106 . 11 TRP NE1 N 134.2 0.05 1 107 . 12 TYR H H 7.80 0.02 1 108 . 12 TYR HA H 5.23 0.02 1 109 . 12 TYR HB2 H 2.80 0.02 2 110 . 12 TYR HB3 H 2.72 0.02 2 111 . 12 TYR HD1 H 7.04 0.02 3 112 . 12 TYR HE1 H 6.87 0.02 3 113 . 12 TYR C C 173.9 0.05 1 114 . 12 TYR CA C 58.6 0.05 1 115 . 12 TYR CB C 38.5 0.05 1 116 . 12 TYR CD1 C 132.6 0.05 3 117 . 12 TYR CE1 C 117.5 0.05 3 118 . 12 TYR N N 123.5 0.05 1 119 . 13 HIS H H 8.69 0.02 1 120 . 13 HIS HA H 4.61 0.02 1 121 . 13 HIS HB2 H 3.12 0.02 2 122 . 13 HIS HB3 H 3.00 0.02 2 123 . 13 HIS HD2 H 7.49 0.02 1 124 . 13 HIS HE1 H 8.20 0.02 1 125 . 13 HIS C C 173.0 0.05 1 126 . 13 HIS CA C 53.8 0.05 1 127 . 13 HIS CB C 31.4 0.05 1 128 . 13 HIS CD2 C 119.8 0.05 1 129 . 13 HIS CE1 C 136.4 0.05 1 130 . 13 HIS N N 128.0 0.05 1 131 . 13 HIS NE2 N 172.8 0.05 1 132 . 14 ALA H H 8.33 0.02 1 133 . 14 ALA HA H 4.00 0.02 1 134 . 14 ALA HB H 1.58 0.02 1 135 . 14 ALA C C 178.0 0.05 1 136 . 14 ALA CA C 54.5 0.05 1 137 . 14 ALA CB C 19.2 0.05 1 138 . 14 ALA N N 124.9 0.05 1 139 . 15 SER H H 8.35 0.02 1 140 . 15 SER HA H 4.90 0.02 1 141 . 15 SER HB2 H 3.95 0.02 2 142 . 15 SER HB3 H 3.88 0.02 2 143 . 15 SER C C 173.0 0.05 1 144 . 15 SER CA C 56.4 0.05 1 145 . 15 SER CB C 63.1 0.05 1 146 . 15 SER N N 111.4 0.05 1 147 . 16 LEU H H 8.08 0.02 1 148 . 16 LEU HA H 4.71 0.02 1 149 . 16 LEU HB2 H 1.60 0.02 2 150 . 16 LEU HB3 H 1.52 0.02 2 151 . 16 LEU HG H 1.75 0.02 1 152 . 16 LEU HD1 H 0.91 0.02 1 153 . 16 LEU HD2 H 0.67 0.02 1 154 . 16 LEU C C 175.9 0.05 1 155 . 16 LEU CA C 54.5 0.05 1 156 . 16 LEU CB C 45.4 0.05 1 157 . 16 LEU CG C 26.4 0.05 1 158 . 16 LEU CD1 C 26.3 0.05 1 159 . 16 LEU CD2 C 26.2 0.05 1 160 . 16 LEU N N 126.3 0.05 1 161 . 17 THR H H 8.80 0.02 1 162 . 17 THR HA H 4.47 0.02 1 163 . 17 THR HB H 4.77 0.02 1 164 . 17 THR HG2 H 1.38 0.02 1 165 . 17 THR C C 174.4 0.05 1 166 . 17 THR CA C 60.5 0.05 1 167 . 17 THR CB C 71.3 0.05 1 168 . 17 THR CG2 C 22.0 0.05 1 169 . 17 THR N N 116.8 0.05 1 170 . 18 ARG H H 9.10 0.02 1 171 . 18 ARG HA H 3.52 0.02 1 172 . 18 ARG HB2 H 2.08 0.02 2 173 . 18 ARG HB3 H 1.59 0.02 2 174 . 18 ARG HG2 H 2.04 0.02 2 175 . 18 ARG HG3 H 0.42 0.02 2 176 . 18 ARG HD2 H 3.21 0.02 2 177 . 18 ARG HD3 H 2.82 0.02 2 178 . 18 ARG HE H 7.40 0.02 1 179 . 18 ARG HH11 H 6.08 0.02 2 180 . 18 ARG C C 177.4 0.05 1 181 . 18 ARG CA C 60.4 0.05 1 182 . 18 ARG CB C 29.8 0.05 1 183 . 18 ARG CG C 27.7 0.05 1 184 . 18 ARG CD C 42.7 0.05 1 185 . 18 ARG N N 122.6 0.05 1 186 . 18 ARG NE N 86.4 0.05 1 187 . 18 ARG NH1 N 71.0 0.05 2 188 . 18 ARG NH2 N 73.2 0.05 2 189 . 19 ALA H H 8.43 0.02 1 190 . 19 ALA HA H 4.10 0.02 1 191 . 19 ALA HB H 1.40 0.02 1 192 . 19 ALA C C 180.9 0.05 1 193 . 19 ALA CA C 54.9 0.05 1 194 . 19 ALA CB C 18.4 0.05 1 195 . 19 ALA N N 119.5 0.05 1 196 . 20 GLN H H 7.88 0.02 1 197 . 20 GLN HA H 4.06 0.02 1 198 . 20 GLN HB2 H 2.32 0.02 2 199 . 20 GLN HB3 H 2.02 0.02 2 200 . 20 GLN HG2 H 2.48 0.02 2 201 . 20 GLN C C 179.1 0.05 1 202 . 20 GLN CA C 58.3 0.05 1 203 . 20 GLN CB C 28.8 0.05 1 204 . 20 GLN CG C 34.3 0.05 1 205 . 20 GLN N N 118.3 0.05 1 206 . 21 ALA H H 8.75 0.02 1 207 . 21 ALA HA H 4.05 0.02 1 208 . 21 ALA HB H 1.57 0.02 1 209 . 21 ALA C C 178.9 0.05 1 210 . 21 ALA CA C 54.9 0.05 1 211 . 21 ALA CB C 18.1 0.05 1 212 . 21 ALA N N 122.8 0.05 1 213 . 22 GLU H H 8.52 0.02 1 214 . 22 GLU HA H 3.87 0.02 1 215 . 22 GLU HB2 H 2.25 0.02 2 216 . 22 GLU HB3 H 2.11 0.02 2 217 . 22 GLU HG2 H 2.94 0.02 2 218 . 22 GLU HG3 H 2.11 0.02 2 219 . 22 GLU C C 177.4 0.05 1 220 . 22 GLU CA C 60.6 0.05 1 221 . 22 GLU CB C 28.0 0.05 1 222 . 22 GLU CG C 37.4 0.05 1 223 . 22 GLU N N 116.5 0.05 1 224 . 23 HIS H H 8.06 0.02 1 225 . 23 HIS HA H 4.32 0.02 1 226 . 23 HIS HB2 H 3.33 0.02 2 227 . 23 HIS HD2 H 7.23 0.02 1 228 . 23 HIS HE1 H 8.38 0.02 1 229 . 23 HIS C C 177.3 0.05 1 230 . 23 HIS CA C 59.0 0.05 1 231 . 23 HIS CB C 28.5 0.05 1 232 . 23 HIS CD2 C 119.6 0.05 1 233 . 23 HIS CE1 C 136.6 0.05 1 234 . 23 HIS N N 116.9 0.05 1 235 . 23 HIS NE2 N 176.2 0.05 1 236 . 24 MET H H 8.04 0.02 1 237 . 24 MET HA H 4.01 0.02 1 238 . 24 MET HB2 H 2.15 0.02 1 239 . 24 MET HB3 H 1.97 0.02 1 240 . 24 MET HG2 H 2.67 0.02 2 241 . 24 MET HG3 H 2.45 0.02 2 242 . 24 MET HE H 1.97 0.02 1 243 . 24 MET C C 178.4 0.05 1 244 . 24 MET CA C 59.0 0.05 1 245 . 24 MET CB C 33.4 0.05 1 246 . 24 MET CG C 31.8 0.05 1 247 . 24 MET CE C 16.78 0.05 1 248 . 24 MET N N 117.9 0.05 1 249 . 25 LEU H H 8.11 0.02 1 250 . 25 LEU HA H 4.05 0.02 1 251 . 25 LEU HB2 H 1.24 0.02 1 252 . 25 LEU HB3 H 1.84 0.02 1 253 . 25 LEU HG H 1.65 0.02 1 254 . 25 LEU HD1 H 0.64 0.02 1 255 . 25 LEU HD2 H 0.76 0.02 1 256 . 25 LEU C C 178.9 0.05 1 257 . 25 LEU CA C 56.8 0.05 1 258 . 25 LEU CB C 42.2 0.05 1 259 . 25 LEU CG C 27.6 0.05 1 260 . 25 LEU CD1 C 26.5 0.05 1 261 . 25 LEU CD2 C 23.6 0.05 1 262 . 25 LEU N N 117.7 0.05 1 263 . 26 MET H H 8.16 0.02 1 264 . 26 MET HA H 4.12 0.02 1 265 . 26 MET HB2 H 2.17 0.02 2 266 . 26 MET HB3 H 2.13 0.02 2 267 . 26 MET HG2 H 2.75 0.02 2 268 . 26 MET HG3 H 2.67 0.02 2 269 . 26 MET HE H 2.08 0.02 1 270 . 26 MET C C 176.8 0.05 1 271 . 26 MET CA C 56.8 0.05 1 272 . 26 MET CB C 31.5 0.05 1 273 . 26 MET CG C 32.3 0.05 1 274 . 26 MET CE C 16.00 0.05 1 275 . 26 MET N N 118.9 0.05 1 276 . 27 ARG H H 7.14 0.02 1 277 . 27 ARG HA H 4.21 0.02 1 278 . 27 ARG HB2 H 2.06 0.02 1 279 . 27 ARG HB3 H 1.94 0.02 1 280 . 27 ARG HG2 H 1.79 0.02 2 281 . 27 ARG HG3 H 1.68 0.02 2 282 . 27 ARG HD2 H 3.22 0.02 2 283 . 27 ARG HE H 7.26 0.02 1 284 . 27 ARG HH11 H 6.73 0.02 2 285 . 27 ARG C C 175.5 0.05 1 286 . 27 ARG CA C 56.8 0.05 1 287 . 27 ARG CB C 30.6 0.05 1 288 . 27 ARG CG C 27.2 0.05 1 289 . 27 ARG CD C 43.2 0.05 1 290 . 27 ARG N N 116.2 0.05 1 291 . 27 ARG NE N 84.8 0.05 1 292 . 27 ARG NH1 N 72.2 0.05 2 293 . 28 VAL H H 7.16 0.02 1 294 . 28 VAL HA H 4.47 0.02 1 295 . 28 VAL HB H 2.18 0.02 1 296 . 28 VAL HG1 H 0.91 0.02 1 297 . 28 VAL HG2 H 0.98 0.02 1 298 . 28 VAL CA C 58.8 0.05 1 299 . 28 VAL CB C 32.3 0.05 1 300 . 28 VAL CG1 C 21.0 0.05 1 301 . 28 VAL CG2 C 20.0 0.05 1 302 . 28 VAL N N 119.3 0.05 1 303 . 29 PRO HA H 4.46 0.02 1 304 . 29 PRO HB2 H 2.29 0.02 2 305 . 29 PRO HB3 H 1.86 0.02 2 306 . 29 PRO HG2 H 2.05 0.02 2 307 . 29 PRO HD2 H 3.65 0.02 2 308 . 29 PRO C C 175.5 0.05 1 309 . 29 PRO CA C 62.4 0.05 1 310 . 29 PRO CB C 29.1 0.05 1 311 . 29 PRO CG C 26.9 0.05 1 312 . 29 PRO CD C 49.8 0.05 1 313 . 30 ARG H H 7.97 0.02 1 314 . 30 ARG HA H 4.63 0.02 1 315 . 30 ARG HB2 H 1.76 0.02 2 316 . 30 ARG HB3 H 1.44 0.02 2 317 . 30 ARG HG2 H 1.44 0.02 2 318 . 30 ARG HG3 H 1.31 0.02 2 319 . 30 ARG HD2 H 2.65 0.02 2 320 . 30 ARG HD3 H 2.55 0.02 2 321 . 30 ARG HE H 6.68 0.02 2 322 . 30 ARG HH11 H 6.43 0.02 2 323 . 30 ARG C C 175.0 0.05 1 324 . 30 ARG CA C 54.5 0.05 1 325 . 30 ARG CB C 33.4 0.05 1 326 . 30 ARG CG C 26.3 0.05 1 327 . 30 ARG CD C 42.9 0.05 1 328 . 30 ARG N N 121.6 0.05 1 329 . 30 ARG NE N 84.3 0.05 1 330 . 30 ARG NH1 N 71.9 0.05 2 331 . 31 ASP H H 8.81 0.02 1 332 . 31 ASP HA H 4.69 0.02 1 333 . 31 ASP HB2 H 2.91 0.02 2 334 . 31 ASP HB3 H 2.79 0.02 2 335 . 31 ASP C C 177.7 0.05 1 336 . 31 ASP CA C 55.3 0.05 1 337 . 31 ASP CB C 40.3 0.05 1 338 . 31 ASP N N 124.6 0.05 1 339 . 32 GLY H H 9.65 0.02 1 340 . 32 GLY HA2 H 4.71 0.02 2 341 . 32 GLY HA3 H 4.16 0.02 2 342 . 32 GLY C C 175.8 0.05 1 343 . 32 GLY CA C 45.1 0.05 1 344 . 32 GLY N N 109.9 0.05 1 345 . 33 ALA H H 7.97 0.02 1 346 . 33 ALA HA H 5.91 0.02 1 347 . 33 ALA HB H 1.66 0.02 1 348 . 33 ALA C C 176.6 0.05 1 349 . 33 ALA CA C 51.9 0.05 1 350 . 33 ALA CB C 19.2 0.05 1 351 . 33 ALA N N 126.2 0.05 1 352 . 34 PHE H H 8.73 0.02 1 353 . 34 PHE HA H 6.05 0.02 1 354 . 34 PHE HB2 H 2.94 0.02 1 355 . 34 PHE HB3 H 3.05 0.02 1 356 . 34 PHE C C 170.5 0.05 1 357 . 34 PHE CA C 56.3 0.05 1 358 . 34 PHE CB C 44.4 0.05 1 359 . 34 PHE N N 117.7 0.05 1 360 . 35 LEU H H 9.32 0.02 1 361 . 35 LEU HA H 4.93 0.02 1 362 . 35 LEU HB2 H 1.98 0.02 1 363 . 35 LEU HB3 H 2.37 0.02 1 364 . 35 LEU HG H 1.88 0.02 1 365 . 35 LEU HD1 H 0.86 0.02 1 366 . 35 LEU HD2 H 0.66 0.02 1 367 . 35 LEU C C 174.2 0.05 1 368 . 35 LEU CA C 54.3 0.05 1 369 . 35 LEU CB C 44.9 0.05 1 370 . 35 LEU CG C 25.2 0.05 1 371 . 35 LEU CD1 C 24.8 0.05 1 372 . 35 LEU CD2 C 27.7 0.05 1 373 . 35 LEU N N 114.3 0.05 1 374 . 36 VAL H H 9.58 0.02 1 375 . 36 VAL HA H 5.58 0.02 1 376 . 36 VAL HB H 2.62 0.02 1 377 . 36 VAL HG1 H 1.32 0.02 1 378 . 36 VAL HG2 H 1.12 0.02 1 379 . 36 VAL C C 173.0 0.05 1 380 . 36 VAL CA C 60.7 0.05 1 381 . 36 VAL CB C 34.5 0.05 1 382 . 36 VAL CG1 C 21.7 0.05 1 383 . 36 VAL CG2 C 23.7 0.05 1 384 . 36 VAL N N 120.9 0.05 1 385 . 37 ARG H H 9.64 0.02 1 386 . 37 ARG HA H 5.85 0.02 1 387 . 37 ARG HB2 H 2.18 0.02 1 388 . 37 ARG HB3 H 1.45 0.02 1 389 . 37 ARG HG2 H 1.90 0.02 2 390 . 37 ARG HD2 H 3.30 0.02 2 391 . 37 ARG HD3 H 2.45 0.02 2 392 . 37 ARG HE H 6.86 0.02 1 393 . 37 ARG HH11 H 9.45 0.02 1 394 . 37 ARG HH12 H 7.45 0.02 1 395 . 37 ARG HH21 H 9.70 0.02 1 396 . 37 ARG HH22 H 5.75 0.02 1 397 . 37 ARG C C 174.6 0.05 1 398 . 37 ARG CA C 51.7 0.05 1 399 . 37 ARG CB C 33.4 0.05 1 400 . 37 ARG CG C 26.6 0.05 1 401 . 37 ARG CD C 43.7 0.05 1 402 . 37 ARG N N 122.9 0.05 1 403 . 37 ARG NE N 81.8 0.05 1 404 . 37 ARG NH1 N 76.8 0.05 1 405 . 37 ARG NH2 N 75.3 0.05 1 406 . 38 LYS H H 8.16 0.02 1 407 . 38 LYS HA H 4.67 0.02 1 408 . 38 LYS HB2 H 2.34 0.02 1 409 . 38 LYS HB3 H 2.18 0.02 1 410 . 38 LYS HG2 H 1.93 0.02 2 411 . 38 LYS HG3 H 1.58 0.02 2 412 . 38 LYS HD2 H 1.90 0.02 2 413 . 38 LYS HE2 H 3.21 0.02 2 414 . 38 LYS C C 177.2 0.05 1 415 . 38 LYS CA C 57.3 0.05 1 416 . 38 LYS CB C 33.2 0.05 1 417 . 38 LYS CG C 24.9 0.05 1 418 . 38 LYS CD C 29.0 0.05 1 419 . 38 LYS CE C 42.2 0.05 1 420 . 38 LYS N N 124.6 0.05 1 421 . 39 ARG H H 8.14 0.02 1 422 . 39 ARG HA H 4.53 0.02 1 423 . 39 ARG HB2 H 1.67 0.02 2 424 . 39 ARG HB3 H 1.53 0.02 2 425 . 39 ARG HG2 H 2.19 0.02 2 426 . 39 ARG HD2 H 3.19 0.02 2 427 . 39 ARG HD3 H 3.05 0.02 2 428 . 39 ARG HE H 8.06 0.02 1 429 . 39 ARG HH11 H 6.73 0.02 2 430 . 39 ARG HH21 H 7.28 0.02 2 431 . 39 ARG C C 174.6 0.05 1 432 . 39 ARG CA C 56.1 0.05 1 433 . 39 ARG CB C 30.6 0.05 1 434 . 39 ARG CD C 42.6 0.05 1 435 . 39 ARG N N 126.7 0.05 1 436 . 39 ARG NE N 85.5 0.05 1 437 . 39 ARG NH1 N 72.2 0.05 2 438 . 39 ARG NH2 N 71.9 0.05 2 439 . 40 ASN H H 8.61 0.02 1 440 . 40 ASN HA H 4.62 0.02 1 441 . 40 ASN HB2 H 2.89 0.02 2 442 . 40 ASN HD21 H 7.69 0.02 2 443 . 40 ASN HD22 H 6.95 0.02 2 444 . 40 ASN C C 175.4 0.05 1 445 . 40 ASN CA C 54.1 0.05 1 446 . 40 ASN CB C 37.8 0.05 1 447 . 40 ASN CG C 176.7 0.05 1 448 . 40 ASN N N 118.4 0.05 1 449 . 40 ASN ND2 N 112.1 0.05 1 450 . 41 GLU H H 7.45 0.02 1 451 . 41 GLU HA H 4.64 0.02 1 452 . 41 GLU HB2 H 2.02 0.02 2 453 . 41 GLU HB3 H 1.84 0.02 2 454 . 41 GLU HG2 H 2.35 0.02 2 455 . 41 GLU CA C 53.5 0.05 1 456 . 41 GLU CB C 30.6 0.05 1 457 . 41 GLU CG C 36.0 0.05 1 458 . 41 GLU N N 119.8 0.05 1 459 . 42 PRO HA H 4.31 0.02 1 460 . 42 PRO HB2 H 2.36 0.02 2 461 . 42 PRO HB3 H 1.93 0.02 2 462 . 42 PRO HG2 H 2.14 0.02 2 463 . 42 PRO HG3 H 2.07 0.02 2 464 . 42 PRO HD2 H 3.93 0.02 2 465 . 42 PRO HD3 H 3.70 0.02 2 466 . 42 PRO C C 176.0 0.05 1 467 . 42 PRO CA C 63.2 0.05 1 468 . 42 PRO CB C 32.1 0.05 1 469 . 42 PRO CG C 27.3 0.05 1 470 . 42 PRO CD C 50.5 0.05 1 471 . 43 ASN H H 8.89 0.02 1 472 . 43 ASN HA H 4.39 0.02 1 473 . 43 ASN HB2 H 3.63 0.02 2 474 . 43 ASN HB3 H 3.11 0.02 2 475 . 43 ASN HD21 H 7.69 0.02 2 476 . 43 ASN HD22 H 7.02 0.02 2 477 . 43 ASN C C 172.6 0.05 1 478 . 43 ASN CA C 54.1 0.05 1 479 . 43 ASN CB C 37.3 0.05 1 480 . 43 ASN CG C 178.3 0.05 1 481 . 43 ASN N N 116.0 0.05 1 482 . 43 ASN ND2 N 114.1 0.05 1 483 . 44 SER H H 7.68 0.02 1 484 . 44 SER HA H 5.28 0.02 1 485 . 44 SER HB2 H 3.67 0.02 2 486 . 44 SER HB3 H 3.62 0.02 2 487 . 44 SER C C 172.8 0.05 1 488 . 44 SER CA C 57.4 0.05 1 489 . 44 SER CB C 65.0 0.05 1 490 . 44 SER N N 108.9 0.05 1 491 . 45 TYR H H 9.23 0.02 1 492 . 45 TYR HA H 5.36 0.02 1 493 . 45 TYR HB2 H 3.23 0.02 1 494 . 45 TYR HB3 H 2.57 0.02 1 495 . 45 TYR HD1 H 6.96 0.02 3 496 . 45 TYR HE1 H 7.04 0.02 3 497 . 45 TYR C C 173.2 0.05 1 498 . 45 TYR CA C 56.1 0.05 1 499 . 45 TYR CB C 42.4 0.05 1 500 . 45 TYR CD1 C 132.5 0.05 3 501 . 45 TYR CE1 C 117.7 0.05 3 502 . 45 TYR N N 124.6 0.05 1 503 . 46 ALA H H 9.71 0.02 1 504 . 46 ALA HA H 5.90 0.02 1 505 . 46 ALA HB H 1.50 0.02 1 506 . 46 ALA C C 176.1 0.05 1 507 . 46 ALA CA C 50.3 0.05 1 508 . 46 ALA CB C 21.5 0.05 1 509 . 46 ALA N N 121.3 0.05 1 510 . 47 ILE H H 9.06 0.02 1 511 . 47 ILE HA H 5.13 0.02 1 512 . 47 ILE HB H 1.89 0.02 1 513 . 47 ILE HG12 H 1.70 0.02 2 514 . 47 ILE HG2 H 0.92 0.02 1 515 . 47 ILE HD1 H 0.49 0.02 1 516 . 47 ILE C C 175.6 0.05 1 517 . 47 ILE CA C 60.5 0.05 1 518 . 47 ILE CB C 39.6 0.05 1 519 . 47 ILE CG1 C 27.2 0.05 1 520 . 47 ILE CG2 C 17.5 0.05 1 521 . 47 ILE CD1 C 13.8 0.05 1 522 . 47 ILE N N 120.5 0.05 1 523 . 48 SER H H 9.19 0.02 1 524 . 48 SER HA H 5.50 0.02 1 525 . 48 SER HB2 H 3.60 0.02 1 526 . 48 SER HB3 H 3.51 0.02 1 527 . 48 SER C C 172.2 0.05 1 528 . 48 SER CA C 58.0 0.05 1 529 . 48 SER CB C 64.9 0.05 1 530 . 48 SER N N 126.2 0.05 1 531 . 49 PHE H H 8.97 0.02 1 532 . 49 PHE HA H 5.93 0.02 1 533 . 49 PHE HB2 H 3.00 0.02 1 534 . 49 PHE HB3 H 2.89 0.02 1 535 . 49 PHE HD1 H 6.80 0.02 3 536 . 49 PHE HE1 H 6.76 0.02 3 537 . 49 PHE HZ H 6.47 0.02 1 538 . 49 PHE C C 171.4 0.05 1 539 . 49 PHE CA C 55.2 0.05 1 540 . 49 PHE CB C 41.8 0.05 1 541 . 49 PHE CD1 C 132.4 0.05 3 542 . 49 PHE CE1 C 129.4 0.05 3 543 . 49 PHE CZ C 128.0 0.05 1 544 . 49 PHE N N 121.1 0.05 1 545 . 50 ARG H H 8.44 0.02 1 546 . 50 ARG HA H 5.27 0.02 1 547 . 50 ARG HB2 H 2.08 0.02 2 548 . 50 ARG HB3 H 1.74 0.02 2 549 . 50 ARG HG2 H 1.52 0.02 2 550 . 50 ARG HG3 H 1.42 0.02 2 551 . 50 ARG HD2 H 3.41 0.02 2 552 . 50 ARG HD3 H 3.35 0.02 2 553 . 50 ARG HE H 7.54 0.02 1 554 . 50 ARG HH11 H 6.51 0.02 2 555 . 50 ARG C C 174.6 0.05 1 556 . 50 ARG CA C 53.9 0.05 1 557 . 50 ARG CB C 33.2 0.05 1 558 . 50 ARG CG C 28.6 0.05 1 559 . 50 ARG CD C 43.0 0.05 1 560 . 50 ARG N N 119.8 0.05 1 561 . 50 ARG NE N 86.4 0.05 1 562 . 50 ARG NH1 N 71.9 0.05 2 563 . 51 ALA H H 9.09 0.02 1 564 . 51 ALA HA H 4.74 0.02 1 565 . 51 ALA HB H 1.59 0.02 1 566 . 51 ALA C C 176.3 0.05 1 567 . 51 ALA CA C 51.8 0.05 1 568 . 51 ALA CB C 22.9 0.05 1 569 . 51 ALA N N 127.1 0.05 1 570 . 52 GLU H H 9.41 0.02 1 571 . 52 GLU HA H 4.05 0.02 1 572 . 52 GLU HB2 H 2.33 0.02 2 573 . 52 GLU HG2 H 2.35 0.02 2 574 . 52 GLU C C 176.4 0.05 1 575 . 52 GLU CA C 56.5 0.05 1 576 . 52 GLU CB C 27.4 0.05 1 577 . 52 GLU CG C 36.7 0.05 1 578 . 52 GLU N N 122.0 0.05 1 579 . 53 GLY H H 9.44 0.02 1 580 . 53 GLY HA2 H 4.19 0.02 2 581 . 53 GLY HA3 H 3.70 0.02 2 582 . 53 GLY C C 173.2 0.05 1 583 . 53 GLY CA C 45.5 0.05 1 584 . 53 GLY N N 105.8 0.05 1 585 . 54 LYS H H 7.94 0.02 1 586 . 54 LYS HA H 4.68 0.02 1 587 . 54 LYS HB2 H 1.89 0.02 1 588 . 54 LYS HB3 H 1.72 0.02 1 589 . 54 LYS HG2 H 1.48 0.02 2 590 . 54 LYS HG3 H 1.45 0.02 2 591 . 54 LYS HD2 H 1.76 0.02 2 592 . 54 LYS HD3 H 1.71 0.02 2 593 . 54 LYS HE2 H 3.10 0.02 2 594 . 54 LYS HE3 H 3.05 0.02 2 595 . 54 LYS C C 173.7 0.05 1 596 . 54 LYS CA C 53.9 0.05 1 597 . 54 LYS CB C 35.7 0.05 1 598 . 54 LYS CG C 24.5 0.05 1 599 . 54 LYS CD C 28.8 0.05 1 600 . 54 LYS CE C 42.2 0.05 1 601 . 54 LYS N N 120.5 0.05 1 602 . 55 ILE H H 8.41 0.02 1 603 . 55 ILE HA H 4.50 0.02 1 604 . 55 ILE HB H 1.68 0.02 1 605 . 55 ILE HG12 H 1.41 0.02 2 606 . 55 ILE HG13 H 1.08 0.02 2 607 . 55 ILE HG2 H 0.46 0.02 1 608 . 55 ILE HD1 H 0.69 0.02 1 609 . 55 ILE C C 174.9 0.05 1 610 . 55 ILE CA C 59.6 0.05 1 611 . 55 ILE CB C 36.6 0.05 1 612 . 55 ILE CG1 C 28.2 0.05 1 613 . 55 ILE CG2 C 18.5 0.05 1 614 . 55 ILE CD1 C 13.1 0.05 1 615 . 55 ILE N N 119.8 0.05 1 616 . 56 LYS H H 8.52 0.02 1 617 . 56 LYS HA H 4.29 0.02 1 618 . 56 LYS HB2 H 0.18 0.02 1 619 . 56 LYS HB3 H 1.00 0.02 1 620 . 56 LYS HG2 H 0.98 0.02 2 621 . 56 LYS HG3 H 0.77 0.02 2 622 . 56 LYS HD2 H 1.45 0.02 2 623 . 56 LYS HD3 H 1.18 0.02 2 624 . 56 LYS HE2 H 2.87 0.02 2 625 . 56 LYS HE3 H 2.69 0.02 2 626 . 56 LYS C C 172.6 0.05 1 627 . 56 LYS CA C 52.2 0.05 1 628 . 56 LYS CB C 36.1 0.05 1 629 . 56 LYS CG C 24.0 0.05 1 630 . 56 LYS CD C 28.0 0.05 1 631 . 56 LYS CE C 42.2 0.05 1 632 . 56 LYS N N 127.5 0.05 1 633 . 57 HIS H H 8.17 0.02 1 634 . 57 HIS HA H 5.87 0.02 1 635 . 57 HIS HB2 H 2.52 0.02 1 636 . 57 HIS HB3 H 2.71 0.02 1 637 . 57 HIS HD2 H 6.91 0.02 1 638 . 57 HIS HE1 H 7.16 0.02 1 639 . 57 HIS C C 174.9 0.05 1 640 . 57 HIS CA C 54.0 0.05 1 641 . 57 HIS CB C 35.1 0.05 1 642 . 57 HIS CD2 C 120.2 0.05 1 643 . 57 HIS CE1 C 136.4 0.05 1 644 . 57 HIS N N 114.7 0.05 1 645 . 57 HIS NE2 N 172.8 0.05 1 646 . 58 CYS H H 9.72 0.02 1 647 . 58 CYS HA H 5.50 0.02 1 648 . 58 CYS HB2 H 3.06 0.02 2 649 . 58 CYS HB3 H 2.91 0.02 2 650 . 58 CYS C C 172.7 0.05 1 651 . 58 CYS CA C 56.4 0.05 1 652 . 58 CYS CB C 31.7 0.05 1 653 . 58 CYS N N 119.5 0.05 1 654 . 59 ARG H H 9.37 0.02 1 655 . 59 ARG HA H 4.76 0.02 1 656 . 59 ARG HB2 H 1.67 0.02 1 657 . 59 ARG HB3 H 1.29 0.02 1 658 . 59 ARG HG2 H 1.11 0.02 2 659 . 59 ARG HD2 H 2.84 0.02 2 660 . 59 ARG HD3 H 2.66 0.02 2 661 . 59 ARG HE H 6.56 0.02 1 662 . 59 ARG HH11 H 6.62 0.02 2 663 . 59 ARG C C 174.2 0.05 1 664 . 59 ARG CA C 56.4 0.05 1 665 . 59 ARG CB C 31.8 0.05 1 666 . 59 ARG CG C 27.6 0.05 1 667 . 59 ARG CD C 43.3 0.05 1 668 . 59 ARG N N 125.6 0.05 1 669 . 59 ARG NE N 83.6 0.05 1 670 . 59 ARG NH1 N 72.8 0.05 2 671 . 60 VAL H H 8.95 0.02 1 672 . 60 VAL HA H 4.71 0.02 1 673 . 60 VAL HB H 1.94 0.02 1 674 . 60 VAL HG1 H 0.90 0.02 1 675 . 60 VAL HG2 H 0.92 0.02 1 676 . 60 VAL C C 174.4 0.05 1 677 . 60 VAL CA C 60.8 0.05 1 678 . 60 VAL CB C 35.3 0.05 1 679 . 60 VAL CG1 C 21.8 0.05 1 680 . 60 VAL CG2 C 21.4 0.05 1 681 . 60 VAL N N 123.6 0.05 1 682 . 61 GLN H H 8.57 0.02 1 683 . 61 GLN HA H 5.18 0.02 1 684 . 61 GLN HB2 H 2.25 0.02 2 685 . 61 GLN HB3 H 2.15 0.02 2 686 . 61 GLN HG2 H 2.47 0.02 2 687 . 61 GLN HE21 H 7.69 0.02 2 688 . 61 GLN HE22 H 6.94 0.02 2 689 . 61 GLN C C 174.2 0.05 1 690 . 61 GLN CA C 54.1 0.05 1 691 . 61 GLN CB C 32.2 0.05 1 692 . 61 GLN CG C 34.0 0.05 1 693 . 61 GLN CD C 179.5 0.05 1 694 . 61 GLN N N 126.2 0.05 1 695 . 61 GLN NE2 N 111.3 0.05 1 696 . 62 GLN H H 8.75 0.02 1 697 . 62 GLN HA H 5.23 0.02 1 698 . 62 GLN HB2 H 1.96 0.02 1 699 . 62 GLN HB3 H 2.13 0.02 1 700 . 62 GLN HG2 H 2.36 0.02 2 701 . 62 GLN HG3 H 2.30 0.02 2 702 . 62 GLN HE21 H 7.55 0.02 2 703 . 62 GLN HE22 H 6.84 0.02 2 704 . 62 GLN C C 174.3 0.05 1 705 . 62 GLN CA C 54.6 0.05 1 706 . 62 GLN CB C 30.1 0.05 1 707 . 62 GLN CG C 33.3 0.05 1 708 . 62 GLN CD C 179.4 0.05 1 709 . 62 GLN N N 125.4 0.05 1 710 . 62 GLN NE2 N 110.9 0.05 1 711 . 63 GLU H H 8.80 0.02 1 712 . 63 GLU HA H 4.66 0.02 1 713 . 63 GLU HB2 H 2.02 0.02 2 714 . 63 GLU HB3 H 1.86 0.02 2 715 . 63 GLU HG2 H 2.24 0.02 2 716 . 63 GLU C C 175.4 0.05 1 717 . 63 GLU CA C 54.9 0.05 1 718 . 63 GLU CB C 30.9 0.05 1 719 . 63 GLU CG C 35.1 0.05 1 720 . 63 GLU N N 129.6 0.05 1 721 . 64 GLY H H 8.99 0.02 1 722 . 64 GLY HA2 H 4.15 0.02 1 723 . 64 GLY HA3 H 3.75 0.02 1 724 . 64 GLY C C 174.7 0.05 1 725 . 64 GLY CA C 46.9 0.05 1 726 . 64 GLY N N 116.0 0.05 1 727 . 65 GLN H H 9.13 0.02 1 728 . 65 GLN HA H 4.50 0.02 1 729 . 65 GLN HB2 H 2.45 0.02 2 730 . 65 GLN HB3 H 2.07 0.02 2 731 . 65 GLN HG2 H 2.49 0.02 2 732 . 65 GLN HE21 H 7.66 0.02 2 733 . 65 GLN HE22 H 6.91 0.02 2 734 . 65 GLN C C 174.8 0.05 1 735 . 65 GLN CA C 55.8 0.05 1 736 . 65 GLN CB C 29.5 0.05 1 737 . 65 GLN CG C 34.0 0.05 1 738 . 65 GLN CD C 180.5 0.05 1 739 . 65 GLN N N 126.4 0.05 1 740 . 65 GLN NE2 N 112.4 0.05 1 741 . 66 THR H H 7.82 0.02 1 742 . 66 THR HA H 4.74 0.02 1 743 . 66 THR HB H 4.36 0.02 1 744 . 66 THR HG2 H 1.27 0.02 1 745 . 66 THR C C 173.2 0.05 1 746 . 66 THR CA C 61.3 0.05 1 747 . 66 THR CB C 71.0 0.05 1 748 . 66 THR CG2 C 22.2 0.05 1 749 . 66 THR N N 113.3 0.05 1 750 . 67 VAL H H 8.80 0.02 1 751 . 67 VAL HA H 5.16 0.02 1 752 . 67 VAL HB H 1.81 0.02 1 753 . 67 VAL HG1 H 0.78 0.02 1 754 . 67 VAL HG2 H 0.72 0.02 1 755 . 67 VAL C C 174.3 0.05 1 756 . 67 VAL CA C 59.5 0.05 1 757 . 67 VAL CB C 33.7 0.05 1 758 . 67 VAL CG1 C 22.0 0.05 1 759 . 67 VAL CG2 C 20.9 0.05 1 760 . 67 VAL N N 117.1 0.05 1 761 . 68 MET H H 9.07 0.02 1 762 . 68 MET HA H 5.53 0.02 1 763 . 68 MET HB2 H 2.18 0.02 2 764 . 68 MET HB3 H 2.00 0.02 2 765 . 68 MET HG2 H 2.49 0.02 2 766 . 68 MET HE H 2.03 0.02 1 767 . 68 MET C C 174.6 0.05 1 768 . 68 MET CA C 54.2 0.05 1 769 . 68 MET CB C 36.2 0.05 1 770 . 68 MET CG C 31.9 0.05 1 771 . 68 MET CE C 16.61 0.05 1 772 . 68 MET N N 121.5 0.05 1 773 . 69 LEU H H 8.49 0.02 1 774 . 69 LEU HA H 4.85 0.02 1 775 . 69 LEU HB2 H 1.54 0.02 1 776 . 69 LEU HB3 H 2.03 0.02 1 777 . 69 LEU HG H 1.65 0.02 1 778 . 69 LEU HD1 H 0.95 0.02 1 779 . 69 LEU HD2 H 0.81 0.02 1 780 . 69 LEU C C 176.4 0.05 1 781 . 69 LEU CA C 54.2 0.05 1 782 . 69 LEU CB C 44.4 0.05 1 783 . 69 LEU CG C 27.8 0.05 1 784 . 69 LEU CD1 C 24.9 0.05 1 785 . 69 LEU CD2 C 24.8 0.05 1 786 . 69 LEU N N 125.1 0.05 1 787 . 70 GLY H H 9.40 0.02 1 788 . 70 GLY HA2 H 4.10 0.02 1 789 . 70 GLY HA3 H 3.79 0.02 1 790 . 70 GLY C C 174.0 0.05 1 791 . 70 GLY CA C 47.0 0.05 1 792 . 70 GLY N N 118.1 0.05 1 793 . 71 ASN H H 8.91 0.02 1 794 . 71 ASN HA H 4.92 0.02 1 795 . 71 ASN HB2 H 3.01 0.02 1 796 . 71 ASN HB3 H 2.84 0.02 1 797 . 71 ASN HD21 H 7.68 0.02 2 798 . 71 ASN HD22 H 6.93 0.02 2 799 . 71 ASN C C 174.8 0.05 1 800 . 71 ASN CA C 52.8 0.05 1 801 . 71 ASN CB C 38.5 0.05 1 802 . 71 ASN CG C 177.4 0.05 1 803 . 71 ASN N N 124.7 0.05 1 804 . 71 ASN ND2 N 112.3 0.05 1 805 . 72 SER H H 8.27 0.02 1 806 . 72 SER HA H 4.54 0.02 1 807 . 72 SER HB2 H 4.07 0.02 2 808 . 72 SER HB3 H 3.70 0.02 2 809 . 72 SER C C 171.1 0.05 1 810 . 72 SER CA C 58.4 0.05 1 811 . 72 SER CB C 64.6 0.05 1 812 . 72 SER N N 117.7 0.05 1 813 . 73 GLU H H 8.02 0.02 1 814 . 73 GLU HA H 5.05 0.02 1 815 . 73 GLU HB2 H 1.85 0.02 2 816 . 73 GLU HB3 H 1.78 0.02 2 817 . 73 GLU HG2 H 2.20 0.02 2 818 . 73 GLU HG3 H 2.11 0.02 2 819 . 73 GLU C C 174.3 0.05 1 820 . 73 GLU CA C 54.4 0.05 1 821 . 73 GLU CB C 32.2 0.05 1 822 . 73 GLU CG C 35.3 0.05 1 823 . 73 GLU N N 123.7 0.05 1 824 . 74 PHE H H 9.16 0.02 1 825 . 74 PHE HA H 4.75 0.02 1 826 . 74 PHE HB2 H 2.63 0.02 1 827 . 74 PHE HB3 H 3.18 0.02 1 828 . 74 PHE HD1 H 7.04 0.02 3 829 . 74 PHE HE1 H 6.80 0.02 3 830 . 74 PHE HZ H 6.49 0.02 1 831 . 74 PHE C C 175.0 0.05 1 832 . 74 PHE CA C 56.1 0.05 1 833 . 74 PHE CB C 43.5 0.05 1 834 . 74 PHE CD1 C 131.6 0.05 3 835 . 74 PHE CE1 C 130.8 0.05 3 836 . 74 PHE CZ C 129.2 0.05 1 837 . 74 PHE N N 120.2 0.05 1 838 . 75 ASP H H 9.46 0.02 1 839 . 75 ASP HA H 4.64 0.02 1 840 . 75 ASP HB2 H 2.84 0.02 2 841 . 75 ASP HB3 H 2.74 0.02 2 842 . 75 ASP C C 174.8 0.05 1 843 . 75 ASP CA C 56.1 0.05 1 844 . 75 ASP CB C 40.9 0.05 1 845 . 75 ASP N N 119.8 0.05 1 846 . 76 SER H H 7.45 0.02 1 847 . 76 SER HA H 4.73 0.02 1 848 . 76 SER HB2 H 4.24 0.02 2 849 . 76 SER C C 174.1 0.05 1 850 . 76 SER CA C 56.8 0.05 1 851 . 76 SER CB C 65.5 0.05 1 852 . 76 SER N N 105.6 0.05 1 853 . 77 LEU H H 9.30 0.02 1 854 . 77 LEU HA H 3.99 0.02 1 855 . 77 LEU HB2 H 1.50 0.02 2 856 . 77 LEU HG H 1.47 0.02 1 857 . 77 LEU HD1 H 0.26 0.02 1 858 . 77 LEU HD2 H 0.34 0.02 1 859 . 77 LEU C C 177.7 0.05 1 860 . 77 LEU CA C 57.6 0.05 1 861 . 77 LEU CB C 42.0 0.05 1 862 . 77 LEU CG C 27.0 0.05 1 863 . 77 LEU CD1 C 23.1 0.05 1 864 . 77 LEU CD2 C 23.5 0.05 1 865 . 77 LEU N N 122.7 0.05 1 866 . 78 VAL H H 7.95 0.02 1 867 . 78 VAL HA H 3.93 0.02 1 868 . 78 VAL HB H 2.17 0.02 1 869 . 78 VAL HG1 H 1.15 0.02 1 870 . 78 VAL HG2 H 1.21 0.02 1 871 . 78 VAL C C 177.5 0.05 1 872 . 78 VAL CA C 66.5 0.05 1 873 . 78 VAL CB C 31.5 0.05 1 874 . 78 VAL CG1 C 21.1 0.05 1 875 . 78 VAL CG2 C 22.7 0.05 1 876 . 78 VAL N N 116.7 0.05 1 877 . 79 ASP H H 7.83 0.02 1 878 . 79 ASP HA H 4.46 0.02 1 879 . 79 ASP HB2 H 2.97 0.02 2 880 . 79 ASP HB3 H 2.85 0.02 2 881 . 79 ASP C C 177.4 0.05 1 882 . 79 ASP CA C 57.1 0.05 1 883 . 79 ASP CB C 41.0 0.05 1 884 . 79 ASP N N 121.6 0.05 1 885 . 80 LEU H H 7.41 0.02 1 886 . 80 LEU HA H 2.58 0.02 1 887 . 80 LEU HB2 H 1.70 0.02 2 888 . 80 LEU HB3 H 1.08 0.02 2 889 . 80 LEU HG H 0.73 0.02 1 890 . 80 LEU HD1 H 1.07 0.02 1 891 . 80 LEU HD2 H 0.61 0.02 1 892 . 80 LEU C C 176.8 0.05 1 893 . 80 LEU CA C 58.6 0.05 1 894 . 80 LEU CB C 41.6 0.05 1 895 . 80 LEU CG C 28.4 0.05 1 896 . 80 LEU CD1 C 27.1 0.05 1 897 . 80 LEU CD2 C 25.5 0.05 1 898 . 80 LEU N N 123.4 0.05 1 899 . 81 ILE H H 7.89 0.02 1 900 . 81 ILE HA H 3.25 0.02 1 901 . 81 ILE HB H 1.68 0.02 1 902 . 81 ILE HG12 H 1.08 0.02 2 903 . 81 ILE HG13 H -0.36 0.02 2 904 . 81 ILE HG2 H 0.05 0.02 1 905 . 81 ILE HD1 H -0.02 0.02 1 906 . 81 ILE C C 177.2 0.05 1 907 . 81 ILE CA C 61.2 0.05 1 908 . 81 ILE CB C 34.5 0.05 1 909 . 81 ILE CG1 C 24.8 0.05 1 910 . 81 ILE CG2 C 16.8 0.05 1 911 . 81 ILE CD1 C 8.7 0.05 1 912 . 81 ILE N N 119.5 0.05 1 913 . 82 SER H H 8.14 0.02 1 914 . 82 SER HA H 4.23 0.02 1 915 . 82 SER HB2 H 4.08 0.02 2 916 . 82 SER HB3 H 3.99 0.02 2 917 . 82 SER C C 177.2 0.05 1 918 . 82 SER CA C 61.2 0.05 1 919 . 82 SER CB C 63.0 0.05 1 920 . 82 SER N N 112.7 0.05 1 921 . 83 TYR H H 7.96 0.02 1 922 . 83 TYR HA H 4.12 0.02 1 923 . 83 TYR HB2 H 3.07 0.02 2 924 . 83 TYR HB3 H 2.79 0.02 2 925 . 83 TYR HD1 H 6.03 0.02 3 926 . 83 TYR HE1 H 6.31 0.02 3 927 . 83 TYR C C 179.3 0.05 1 928 . 83 TYR CA C 62.8 0.05 1 929 . 83 TYR CB C 38.4 0.05 1 930 . 83 TYR CD1 C 132.9 0.05 3 931 . 83 TYR CE1 C 117.2 0.05 3 932 . 83 TYR N N 122.0 0.05 1 933 . 84 TYR H H 7.74 0.02 1 934 . 84 TYR HA H 5.28 0.02 1 935 . 84 TYR HB2 H 2.33 0.02 1 936 . 84 TYR HB3 H 3.29 0.02 1 937 . 84 TYR HD1 H 7.03 0.02 3 938 . 84 TYR HE1 H 6.76 0.02 3 939 . 84 TYR C C 174.3 0.05 1 940 . 84 TYR CA C 60.9 0.05 1 941 . 84 TYR CB C 37.1 0.05 1 942 . 84 TYR CD1 C 133.1 0.05 3 943 . 84 TYR CE1 C 118.3 0.05 3 944 . 84 TYR N N 118.7 0.05 1 945 . 85 GLU H H 7.57 0.02 1 946 . 85 GLU HA H 4.75 0.02 1 947 . 85 GLU HB2 H 2.17 0.02 2 948 . 85 GLU HB3 H 2.05 0.02 2 949 . 85 GLU HG2 H 2.56 0.02 2 950 . 85 GLU HG3 H 2.20 0.02 2 951 . 85 GLU C C 177.9 0.05 1 952 . 85 GLU CA C 56.9 0.05 1 953 . 85 GLU CB C 29.9 0.05 1 954 . 85 GLU CG C 34.8 0.05 1 955 . 85 GLU N N 117.4 0.05 1 956 . 86 LYS H H 7.18 0.02 1 957 . 86 LYS HA H 4.30 0.02 1 958 . 86 LYS HB2 H 1.52 0.02 2 959 . 86 LYS HB3 H 1.43 0.02 2 960 . 86 LYS HG2 H 1.40 0.02 2 961 . 86 LYS HG3 H 1.25 0.02 2 962 . 86 LYS HD2 H 1.62 0.02 2 963 . 86 LYS HE2 H 2.98 0.02 2 964 . 86 LYS C C 174.5 0.05 1 965 . 86 LYS CA C 55.8 0.05 1 966 . 86 LYS CB C 34.5 0.05 1 967 . 86 LYS CG C 24.6 0.05 1 968 . 86 LYS CD C 28.7 0.05 1 969 . 86 LYS CE C 41.8 0.05 1 970 . 86 LYS N N 116.5 0.05 1 971 . 87 HIS H H 7.83 0.02 1 972 . 87 HIS HA H 4.78 0.02 1 973 . 87 HIS HB2 H 3.19 0.02 1 974 . 87 HIS HB3 H 2.10 0.02 1 975 . 87 HIS HD2 H 6.65 0.02 1 976 . 87 HIS HE1 H 8.40 0.02 1 977 . 87 HIS CA C 52.2 0.05 1 978 . 87 HIS CB C 29.0 0.05 1 979 . 87 HIS CD2 C 120.4 0.05 1 980 . 87 HIS CE1 C 135.4 0.05 1 981 . 87 HIS N N 120.1 0.05 1 982 . 87 HIS NE2 N 175.6 0.05 1 983 . 88 PRO HA H 3.95 0.02 1 984 . 88 PRO HB2 H 1.84 0.02 2 985 . 88 PRO HG2 H 2.21 0.02 2 986 . 88 PRO HG3 H 1.92 0.02 2 987 . 88 PRO HD2 H 3.83 0.02 2 988 . 88 PRO HD3 H 3.67 0.02 2 989 . 88 PRO C C 175.2 0.05 1 990 . 88 PRO CA C 63.1 0.05 1 991 . 88 PRO CB C 31.7 0.05 1 992 . 88 PRO CG C 27.6 0.05 1 993 . 88 PRO CD C 49.7 0.05 1 994 . 89 LEU H H 8.46 0.02 1 995 . 89 LEU HA H 4.33 0.02 1 996 . 89 LEU HB2 H 1.03 0.02 2 997 . 89 LEU HG H 0.83 0.02 1 998 . 89 LEU HD1 H -0.10 0.02 1 999 . 89 LEU HD2 H -0.17 0.02 1 1000 . 89 LEU C C 174.6 0.05 1 1001 . 89 LEU CA C 55.0 0.05 1 1002 . 89 LEU CB C 43.7 0.05 1 1003 . 89 LEU CG C 26.7 0.05 1 1004 . 89 LEU CD1 C 21.6 0.05 1 1005 . 89 LEU CD2 C 25.6 0.05 1 1006 . 89 LEU N N 122.8 0.05 1 1007 . 90 TYR H H 6.76 0.02 1 1008 . 90 TYR HA H 4.55 0.02 1 1009 . 90 TYR HB2 H 2.66 0.02 2 1010 . 90 TYR HB3 H 2.60 0.02 2 1011 . 90 TYR HD1 H 7.10 0.02 3 1012 . 90 TYR HE1 H 6.92 0.02 3 1013 . 90 TYR C C 173.1 0.05 1 1014 . 90 TYR CA C 56.1 0.05 1 1015 . 90 TYR CB C 41.9 0.05 1 1016 . 90 TYR CD1 C 132.7 0.05 3 1017 . 90 TYR CE1 C 117.9 0.05 3 1018 . 90 TYR N N 115.8 0.05 1 1019 . 91 ARG H H 8.90 0.02 1 1020 . 91 ARG HA H 3.60 0.02 1 1021 . 91 ARG HB2 H 1.80 0.02 1 1022 . 91 ARG HB3 H 1.71 0.02 1 1023 . 91 ARG HG2 H 1.08 0.02 2 1024 . 91 ARG HG3 H 0.79 0.02 2 1025 . 91 ARG HD2 H 3.01 0.02 2 1026 . 91 ARG HE H 7.28 0.02 1 1027 . 91 ARG CA C 58.2 0.05 1 1028 . 91 ARG CB C 26.8 0.05 1 1029 . 91 ARG CG C 27.0 0.05 1 1030 . 91 ARG CD C 43.1 0.05 1 1031 . 91 ARG N N 125.9 0.05 1 1032 . 91 ARG NE N 86.1 0.05 1 1033 . 91 ARG NH1 N 72.2 0.05 2 1034 . 92 LYS H H 8.40 0.02 1 1035 . 92 LYS HA H 4.30 0.02 1 1036 . 92 LYS HB2 H 2.13 0.02 1 1037 . 92 LYS HB3 H 1.90 0.02 1 1038 . 92 LYS HG2 H 1.50 0.02 2 1039 . 92 LYS HD2 H 1.75 0.02 2 1040 . 92 LYS HE2 H 3.04 0.02 2 1041 . 92 LYS C C 175.7 0.05 1 1042 . 92 LYS CA C 56.3 0.05 1 1043 . 92 LYS CB C 31.8 0.05 1 1044 . 92 LYS CG C 25.3 0.05 1 1045 . 92 LYS CD C 28.9 0.05 1 1046 . 92 LYS CE C 42.2 0.05 1 1047 . 92 LYS N N 118.9 0.05 1 1048 . 93 MET H H 8.81 0.02 1 1049 . 93 MET HA H 4.45 0.02 1 1050 . 93 MET HB2 H 2.52 0.02 2 1051 . 93 MET HB3 H 2.45 0.02 2 1052 . 93 MET HG2 H 2.89 0.02 2 1053 . 93 MET HG3 H 2.81 0.02 2 1054 . 93 MET HE H 1.66 0.02 1 1055 . 93 MET C C 174.9 0.05 1 1056 . 93 MET CA C 56.4 0.05 1 1057 . 93 MET CB C 32.9 0.05 1 1058 . 93 MET CG C 29.6 0.05 1 1059 . 93 MET CE C 16.91 0.05 1 1060 . 93 MET N N 124.3 0.05 1 1061 . 94 LYS H H 8.05 0.02 1 1062 . 94 LYS HA H 4.49 0.02 1 1063 . 94 LYS HB2 H 1.69 0.02 2 1064 . 94 LYS HB3 H 1.37 0.02 2 1065 . 94 LYS HG2 H 1.14 0.02 2 1066 . 94 LYS HG3 H 0.77 0.02 2 1067 . 94 LYS HD2 H 1.37 0.02 2 1068 . 94 LYS HE2 H 2.82 0.02 2 1069 . 94 LYS HE3 H 2.63 0.02 2 1070 . 94 LYS C C 175.4 0.05 1 1071 . 94 LYS CA C 54.9 0.05 1 1072 . 94 LYS CB C 34.2 0.05 1 1073 . 94 LYS CG C 25.0 0.05 1 1074 . 94 LYS CD C 28.9 0.05 1 1075 . 94 LYS CE C 41.7 0.05 1 1076 . 94 LYS N N 127.5 0.05 1 1077 . 95 LEU H H 8.39 0.02 1 1078 . 95 LEU HA H 3.81 0.02 1 1079 . 95 LEU HB2 H 0.93 0.02 2 1080 . 95 LEU HB3 H -0.14 0.02 2 1081 . 95 LEU HG H 1.08 0.02 1 1082 . 95 LEU HD1 H 0.00 0.02 1 1083 . 95 LEU HD2 H 0.00 0.02 1 1084 . 95 LEU C C 175.9 0.05 1 1085 . 95 LEU CA C 54.7 0.05 1 1086 . 95 LEU CB C 38.5 0.05 1 1087 . 95 LEU CG C 24.8 0.05 1 1088 . 95 LEU CD1 C 25.9 0.05 1 1089 . 95 LEU CD2 C 20.4 0.05 1 1090 . 95 LEU N N 119.7 0.05 1 1091 . 96 ARG H H 8.50 0.02 1 1092 . 96 ARG HA H 4.52 0.02 1 1093 . 96 ARG HB2 H 1.29 0.02 2 1094 . 96 ARG HB3 H 1.14 0.02 2 1095 . 96 ARG HG2 H 1.29 0.02 2 1096 . 96 ARG HG3 H 1.12 0.02 2 1097 . 96 ARG HD2 H 3.14 0.02 2 1098 . 96 ARG HD3 H 3.08 0.02 2 1099 . 96 ARG HE H 7.03 0.02 1 1100 . 96 ARG HH11 H 6.73 0.02 2 1101 . 96 ARG C C 174.9 0.05 1 1102 . 96 ARG CA C 57.0 0.05 1 1103 . 96 ARG CB C 34.5 0.05 1 1104 . 96 ARG CG C 26.6 0.05 1 1105 . 96 ARG CD C 43.0 0.05 1 1106 . 96 ARG N N 121.8 0.05 1 1107 . 96 ARG NE N 85.2 0.05 1 1108 . 96 ARG NH1 N 72.2 0.05 2 1109 . 97 TYR H H 7.84 0.02 1 1110 . 97 TYR HA H 5.48 0.02 1 1111 . 97 TYR HB2 H 3.25 0.02 2 1112 . 97 TYR HB3 H 2.73 0.02 2 1113 . 97 TYR HD1 H 7.07 0.02 3 1114 . 97 TYR HE1 H 6.93 0.02 3 1115 . 97 TYR CA C 53.8 0.05 1 1116 . 97 TYR CB C 39.4 0.05 1 1117 . 97 TYR CD1 C 133.4 0.05 3 1118 . 97 TYR CE1 C 118.0 0.05 3 1119 . 97 TYR N N 118.0 0.05 1 1120 . 98 PRO HA H 3.70 0.02 1 1121 . 98 PRO HB2 H 1.98 0.02 2 1122 . 98 PRO HB3 H 1.92 0.02 2 1123 . 98 PRO HG2 H 2.34 0.02 2 1124 . 98 PRO HD2 H 4.09 0.02 2 1125 . 98 PRO HD3 H 3.81 0.02 2 1126 . 98 PRO C C 176.8 0.05 1 1127 . 98 PRO CA C 61.6 0.05 1 1128 . 98 PRO CB C 32.2 0.05 1 1129 . 98 PRO CG C 26.6 0.05 1 1130 . 98 PRO CD C 50.5 0.05 1 1131 . 99 ILE H H 8.35 0.02 1 1132 . 99 ILE HA H 4.48 0.02 1 1133 . 99 ILE HB H 1.92 0.02 1 1134 . 99 ILE HG12 H 1.72 0.02 2 1135 . 99 ILE HG13 H 1.33 0.02 2 1136 . 99 ILE HG2 H 0.91 0.02 1 1137 . 99 ILE HD1 H 0.80 0.02 1 1138 . 99 ILE C C 174.5 0.05 1 1139 . 99 ILE CA C 58.7 0.05 1 1140 . 99 ILE CB C 37.0 0.05 1 1141 . 99 ILE CG1 C 26.9 0.05 1 1142 . 99 ILE CG2 C 17.7 0.05 1 1143 . 99 ILE CD1 C 11.2 0.05 1 1144 . 99 ILE N N 124.1 0.05 1 1145 . 100 ASN H H 8.61 0.02 1 1146 . 100 ASN HA H 4.89 0.02 1 1147 . 100 ASN HB2 H 3.04 0.02 2 1148 . 100 ASN HB3 H 2.94 0.02 2 1149 . 100 ASN HD21 H 7.68 0.02 2 1150 . 100 ASN HD22 H 6.92 0.02 2 1151 . 100 ASN C C 174.6 0.05 1 1152 . 100 ASN CA C 52.3 0.05 1 1153 . 100 ASN CB C 39.6 0.05 1 1154 . 100 ASN CG C 176.1 0.05 1 1155 . 100 ASN N N 125.2 0.05 1 1156 . 100 ASN ND2 N 112.2 0.05 2 1157 . 101 GLU H H 8.60 0.02 1 1158 . 101 GLU HA H 4.24 0.02 1 1159 . 101 GLU HB2 H 2.10 0.02 1 1160 . 101 GLU HB3 H 1.96 0.02 1 1161 . 101 GLU HG2 H 2.32 0.02 2 1162 . 101 GLU C C 176.1 0.05 1 1163 . 101 GLU CA C 57.2 0.05 1 1164 . 101 GLU CB C 30.1 0.05 1 1165 . 101 GLU CG C 35.9 0.05 1 1166 . 101 GLU N N 120.1 0.05 1 1167 . 102 GLU H H 8.52 0.02 1 1168 . 102 GLU HA H 4.33 0.02 1 1169 . 102 GLU HB2 H 2.12 0.02 2 1170 . 102 GLU HB3 H 2.03 0.02 2 1171 . 102 GLU HG2 H 2.33 0.02 2 1172 . 102 GLU C C 176.3 0.05 1 1173 . 102 GLU CA C 57.1 0.05 1 1174 . 102 GLU CB C 29.9 0.05 1 1175 . 102 GLU CG C 36.0 0.05 1 1176 . 102 GLU N N 121.2 0.05 1 1177 . 103 ASN H H 8.46 0.02 1 1178 . 103 ASN HA H 4.84 0.02 1 1179 . 103 ASN HB2 H 2.92 0.02 2 1180 . 103 ASN HD21 H 7.58 0.02 2 1181 . 103 ASN HD22 H 7.02 0.02 2 1182 . 103 ASN C C 174.9 0.05 1 1183 . 103 ASN CA C 53.0 0.05 1 1184 . 103 ASN CB C 38.8 0.05 1 1185 . 103 ASN CG C 176.5 0.05 1 1186 . 103 ASN N N 119.1 0.05 1 1187 . 103 ASN ND2 N 111.6 0.05 1 1188 . 104 SER H H 8.19 0.02 1 1189 . 104 SER HA H 4.58 0.02 1 1190 . 104 SER HB2 H 4.01 0.02 2 1191 . 104 SER HB3 H 3.91 0.02 2 1192 . 104 SER C C 173.3 0.05 1 1193 . 104 SER CA C 58.0 0.05 1 1194 . 104 SER CB C 63.8 0.05 1 1195 . 104 SER N N 115.9 0.05 1 1196 . 105 SER H H 7.95 0.02 1 1197 . 105 SER HA H 4.35 0.02 1 1198 . 105 SER HB2 H 3.93 0.02 2 1199 . 105 SER CA C 59.9 0.05 1 1200 . 105 SER CB C 64.7 0.05 1 1201 . 105 SER N N 123.2 0.05 1 stop_ save_ save_shift_set_2 _Saveframe_category assigned_chemical_shifts _Details ; Those assignments with ambiguity code '9' existed in a slow exchange between conformers K12 HN exchanged with the value given in the star file and 7.92. Similarly, Ha exchanged with the star file value and 4.15. ; loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'phosphopeptide ligand' _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 ASP HA H 4.29 0.02 1 2 . 1 ASP HB2 H 2.89 0.02 2 3 . 1 ASP HB3 H 2.78 0.02 2 4 . 2 ASN HA H 4.69 0.02 1 5 . 2 ASN HB2 H 2.79 0.02 2 6 . 2 ASN HB3 H 2.72 0.02 2 7 . 2 ASN HD21 H 8.09 0.02 2 8 . 2 ASN HD22 H 6.97 0.02 2 9 . 3 ASP H H 8.47 0.02 1 10 . 3 ASP HA H 4.59 0.02 1 11 . 3 ASP HB2 H 2.62 0.02 2 12 . 3 ASP HB3 H 2.55 0.02 2 13 . 4 PTR H H 8.63 0.02 1 14 . 4 PTR HA H 5.12 0.02 1 15 . 4 PTR HB2 H 2.88 0.02 1 16 . 4 PTR HB3 H 3.24 0.02 1 17 . 4 PTR HD1 H 7.06 0.02 3 18 . 4 PTR HE1 H 6.97 0.02 3 19 . 5 ILE H H 8.87 0.02 1 20 . 5 ILE HA H 4.72 0.02 1 21 . 5 ILE HB H 2.07 0.02 1 22 . 5 ILE HG12 H 1.42 0.02 2 23 . 5 ILE HG13 H 1.04 0.02 2 24 . 5 ILE HG2 H 0.96 0.02 1 25 . 5 ILE HD1 H 0.77 0.02 1 26 . 6 ILE H H 8.59 0.02 1 27 . 6 ILE HA H 4.78 0.02 1 28 . 6 ILE HB H 2.04 0.02 1 29 . 6 ILE HG12 H 1.32 0.02 2 30 . 6 ILE HG13 H 1.67 0.02 2 31 . 6 ILE HG2 H 1.06 0.02 1 32 . 6 ILE HD1 H 1.02 0.02 1 33 . 7 PRO HA H 4.57 0.02 1 34 . 7 PRO HB2 H 1.89 0.02 1 35 . 7 PRO HB3 H 2.19 0.02 1 36 . 7 PRO HG2 H 2.19 0.02 2 37 . 7 PRO HD2 H 3.94 0.02 2 38 . 7 PRO HD3 H 3.87 0.02 2 39 . 8 LEU H H 8.23 0.02 1 40 . 8 LEU HA H 4.93 0.02 1 41 . 8 LEU HB2 H 1.66 0.02 2 42 . 8 LEU HG H 1.80 0.02 1 43 . 8 LEU HD1 H 1.04 0.02 2 44 . 9 PRO HA H 4.53 0.02 1 45 . 9 PRO HB2 H 1.98 0.02 1 46 . 9 PRO HB3 H 2.31 0.02 1 47 . 9 PRO HG2 H 2.16 0.02 2 48 . 9 PRO HG3 H 2.13 0.02 2 49 . 9 PRO HD2 H 3.93 0.02 2 50 . 9 PRO HD3 H 3.77 0.02 2 51 . 10 ASP H H 8.38 0.02 1 52 . 10 ASP HA H 4.88 0.02 1 53 . 10 ASP HB2 H 2.74 0.02 2 54 . 10 ASP HB3 H 2.49 0.02 2 55 . 11 PRO HA H 4.47 0.02 1 56 . 11 PRO HB2 H 2.31 0.02 2 57 . 11 PRO HB3 H 2.07 0.02 2 58 . 11 PRO HG2 H 2.07 0.02 2 59 . 11 PRO HD2 H 3.89 0.02 2 60 . 11 PRO HD3 H 3.80 0.02 2 61 . 12 LYS H H 7.96 0.02 9 62 . 12 LYS HA H 4.20 0.02 9 63 . 12 LYS HB2 H 1.86 0.02 2 64 . 12 LYS HB3 H 1.76 0.02 2 65 . 12 LYS HG2 H 1.45 0.02 2 66 . 12 LYS HD2 H 1.72 0.02 2 67 . 12 LYS HE2 H 3.04 0.02 2 stop_ save_