data_5388 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H,13C and 15N resonance assignments of gads c-terminal SH3 domain in complex with a peptide of SLP76 ; _BMRB_accession_number 5388 _BMRB_flat_file_name bmr5388.str _Entry_type original _Submission_date 2002-06-06 _Accession_date 2002-06-06 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu Qin . . 2 Li Shawn Shun-cheng . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 486 "13C chemical shifts" 355 "15N chemical shifts" 87 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-11-05 original author . stop_ _Original_release_date 2002-11-05 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: 1H,13C and 15N resonance assignments of Gads C-terminal SH3 domain in complex with an RXXK motif-containing peptide derived from SLP-76 ; _Citation_status published _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 Liu Qin . . 2 Li Shawn Shun-cheng . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 24 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 161 _Page_last 162 _Year 2002 _Details . loop_ _Keyword protein stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _Citation_full ; Wishart DS, Bigam CG, Yao J, Abildgaard F, Dyson HJ, Oldfield E, Markley JL, SykesBD. 1H, 13C and 15N chemical shift referencing in biomolecular NMR. J. Biomol. NMR, 6 (1995) 135-140. ; _Citation_title '1H, 13C and 15N chemical shift referencing in biomolecular NMR.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 8589602 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wishart 'D S' S. . 2 Bigam 'C G' G. . 3 Yao J . . 4 Abildgaard F . . 5 Dyson 'H J' J. . 6 Oldfield E . . 7 Markley 'J L' L. . 8 Sykes 'B D' D. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of biomolecular NMR' _Journal_volume 6 _Journal_issue 2 _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 135 _Page_last 140 _Year 1995 _Details ; A considerable degree of variability exists in the way that 1H, 13C and 15N chemical shifts are reported and referenced for biomolecules. In this article we explore some of the reasons for this situation and propose guidelines for future chemical shift referencing and for conversion from many common 1H, 13C and 15N chemical shift standards, now used in biomolecular NMR, to those proposed here. ; save_ ################################## # Molecular system description # ################################## save_system_C-Gads_SH3 _Saveframe_category molecular_system _Mol_system_name 'Gads C-terminal SH3 domain' _Abbreviation_common 'C-Gads SH3' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'c-Gads SH3' $c-Gads_sh3 'peptide of SLP76' $SLP76 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'adaptor protein' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_c-Gads_sh3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Gads C-terminal SH3' _Abbreviation_common 'C-Gads SH3' _Molecular_mass 8409 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 75 _Mol_residue_sequence ; GSRRASVGSVQLQAAGRVRW ARALYDFEALEEDELGFRSG EVVEVLDSSNPSWWTGRLHN KLGLFPANYVAPMMR ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 ARG 4 ARG 5 ALA 6 SER 7 VAL 8 GLY 9 SER 10 VAL 11 GLN 12 LEU 13 GLN 14 ALA 15 ALA 16 GLY 17 ARG 18 VAL 19 ARG 20 TRP 21 ALA 22 ARG 23 ALA 24 LEU 25 TYR 26 ASP 27 PHE 28 GLU 29 ALA 30 LEU 31 GLU 32 GLU 33 ASP 34 GLU 35 LEU 36 GLY 37 PHE 38 ARG 39 SER 40 GLY 41 GLU 42 VAL 43 VAL 44 GLU 45 VAL 46 LEU 47 ASP 48 SER 49 SER 50 ASN 51 PRO 52 SER 53 TRP 54 TRP 55 THR 56 GLY 57 ARG 58 LEU 59 HIS 60 ASN 61 LYS 62 LEU 63 GLY 64 LEU 65 PHE 66 PRO 67 ALA 68 ASN 69 TYR 70 VAL 71 ALA 72 PRO 73 MET 74 MET 75 ARG stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 1UTI 'MonaGADS SH3C IN COMPLEX WITH HPK DERIVED PEPTIDE' 77.33 58 100.00 100.00 1.32e-26 PDB 2D0N 'Crystal Structure Of The C-Terminal Sh3 Domain Of The Adaptor Protein Gads In Complex With Slp-76 Motif Peptide Reveals A Unique Sh3-Sh3 Interaction' 74.67 59 100.00 100.00 1.84e-25 PDB 1H3H 'Structural Basis For Specific Recognition Of An Rxxk- Containing Slp-76 Peptide By The Gads C-Terminal Sh3 Domain' 78.67 60 100.00 100.00 3.38e-27 PDB 1OEB 'MonaGADS SH3C DOMAIN' 80.00 62 98.33 98.33 3.87e-27 stop_ save_ save_SLP76 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'peptide of SLP76' _Abbreviation_common SLP76 _Molecular_mass 1142 _Mol_thiol_state 'not present' _Details . _Residue_count 11 _Mol_residue_sequence APSIDRSTKPA loop_ _Residue_seq_code _Residue_label 1 ALA 2 PRO 3 SER 4 ILE 5 ASP 6 ARG 7 SER 8 THR 9 LYS 10 PRO 11 ALA stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2002-11-10 save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Organ $c-Gads_sh3 'house mouse' 10090 Eukaryota Metazoa Mus musculus DE3 musculus $SLP76 Human 9606 Eukaryota Metazoa Homo sapiens DE3 . stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $c-Gads_sh3 'recombinant technology' . . . . . $SLP76 'organic synthesis and recombinant technology' . . . . . 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 $c-Gads_sh3 1.0 mM '[U-13C; U-15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SLP76 1.0 mM '[U-13C; U-15N]' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H,15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H,15N HSQC' _Sample_label . save_ save_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CBCACONH_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label . save_ save_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_13C,15N_NOESY-HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '13C,15N NOESY-HSQC' _Sample_label . save_ save_half-filtered_NOESY-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'half-filtered NOESY-HSQC' _Sample_label . save_ save_HCC(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name HCC(CO)NH _Sample_label . save_ save_CC(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name CC(CO)NH _Sample_label . save_ save_(HB)CB(CGCD)HD_9 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCD)HD _Sample_label . save_ save_(HB)CB(CGCDCE)HE_10 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCDCE)HE _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H,15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '13C,15N NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'half-filtered NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HCC(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name CC(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCD)HD _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCDCE)HE _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.05 n/a temperature 285 0.1 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 _Indirect_shift_ratio_citation_label DSS H 1 'methyl protons' ppm 0.00 internal direct cylindrical external parallel 1.0 $ref_1 DSS C 13 'methyl protons' ppm 0.00 external indirect cylindrical external parallel 0.251449530 $ref_1 DSS N 15 'methyl protons' ppm 0.00 external indirect cylindrical external parallel 0.101329118 $ref_1 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 . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'c-Gads SH3' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 2 SER CA C 58.8 0.5 1 2 . 2 SER HA H 4.38 0.02 1 3 . 2 SER CB C 64.4 0.5 1 4 . 2 SER HB3 H 3.74 0.02 1 5 . 2 SER HB2 H 3.74 0.02 1 6 . 2 SER C C 174.4 0.5 1 7 . 3 ARG N N 123.5 0.4 1 8 . 3 ARG H H 8.51 0.02 1 9 . 3 ARG CA C 56.6 0.5 1 10 . 3 ARG HA H 4.22 0.02 1 11 . 3 ARG CB C 31.2 0.5 1 12 . 3 ARG HB3 H 1.72 0.02 2 13 . 3 ARG HB2 H 1.64 0.02 2 14 . 3 ARG CG C 27.7 0.5 1 15 . 3 ARG HG3 H 1.51 0.02 1 16 . 3 ARG HG2 H 1.51 0.02 1 17 . 3 ARG CD C 43.8 0.5 1 18 . 3 ARG HD3 H 3.07 0.02 1 19 . 3 ARG HD2 H 3.07 0.02 1 20 . 3 ARG C C 176.0 0.5 1 21 . 4 ARG N N 123.2 0.4 1 22 . 4 ARG H H 8.39 0.02 1 23 . 4 ARG CA C 56.6 0.5 1 24 . 4 ARG HA H 4.19 0.02 1 25 . 4 ARG CB C 31.3 0.5 1 26 . 4 ARG HB3 H 1.63 0.02 2 27 . 4 ARG HB2 H 1.72 0.02 2 28 . 4 ARG CG C 27.7 0.5 1 29 . 4 ARG HG3 H 1.51 0.02 1 30 . 4 ARG HG2 H 1.51 0.02 1 31 . 4 ARG CD C 43.9 0.5 1 32 . 4 ARG HD3 H 3.07 0.02 1 33 . 4 ARG HD2 H 3.07 0.02 1 34 . 4 ARG C C 175.7 0.5 1 35 . 5 ALA N N 125.9 0.4 1 36 . 5 ALA H H 8.35 0.02 1 37 . 5 ALA CA C 52.8 0.5 1 38 . 5 ALA HA H 4.16 0.02 1 39 . 5 ALA CB C 19.7 0.5 1 40 . 5 ALA HB H 1.26 0.02 1 41 . 5 ALA C C 177.5 0.5 1 42 . 6 SER N N 115.7 0.4 1 43 . 6 SER H H 8.29 0.02 1 44 . 6 SER CA C 58.6 0.5 1 45 . 6 SER HA H 4.34 0.02 1 46 . 6 SER CB C 64.3 0.5 1 47 . 6 SER HB3 H 3.74 0.02 1 48 . 6 SER HB2 H 3.74 0.02 1 49 . 6 SER C C 174.5 0.5 1 50 . 7 VAL N N 121.8 0.4 1 51 . 7 VAL H H 8.16 0.02 1 52 . 7 VAL CA C 62.8 0.5 1 53 . 7 VAL HA H 4.01 0.02 1 54 . 7 VAL CB C 33.1 0.5 1 55 . 7 VAL HB H 1.99 0.02 1 56 . 7 VAL CG2 C 21.3 0.5 1 57 . 7 VAL HG2 H 0.81 0.02 1 58 . 7 VAL CG1 C 21.3 0.5 1 59 . 7 VAL HG1 H 0.81 0.02 1 60 . 7 VAL C C 176.5 0.5 1 61 . 8 GLY N N 112.4 0.4 1 62 . 8 GLY H H 8.42 0.02 1 63 . 8 GLY CA C 45.5 0.5 1 64 . 8 GLY HA3 H 3.86 0.02 1 65 . 8 GLY HA2 H 3.86 0.02 1 66 . 8 GLY C C 173.9 0.5 1 67 . 9 SER N N 115.9 0.4 1 68 . 9 SER H H 8.13 0.02 1 69 . 9 SER CA C 58.8 0.5 1 70 . 9 SER HA H 4.33 0.02 1 71 . 9 SER CB C 64.2 0.5 1 72 . 9 SER HB3 H 3.73 0.02 1 73 . 9 SER HB2 H 3.73 0.02 1 74 . 9 SER C C 174.7 0.5 1 75 . 10 VAL N N 122.1 0.4 1 76 . 10 VAL H H 8.14 0.02 1 77 . 10 VAL CA C 62.9 0.5 1 78 . 10 VAL HA H 3.96 0.02 1 79 . 10 VAL CB C 33.1 0.5 1 80 . 10 VAL HB H 1.93 0.02 1 81 . 10 VAL CG2 C 21.5 0.5 1 82 . 10 VAL HG2 H 0.79 0.02 1 83 . 10 VAL CG1 C 21.5 0.5 1 84 . 10 VAL HG1 H 0.79 0.02 1 85 . 10 VAL C C 176.2 0.5 1 86 . 11 GLN N N 124.0 0.4 1 87 . 11 GLN H H 8.37 0.02 1 88 . 11 GLN CA C 56.3 0.5 1 89 . 11 GLN HA H 4.17 0.02 1 90 . 11 GLN CB C 29.9 0.5 1 91 . 11 GLN HB3 H 1.85 0.02 2 92 . 11 GLN HB2 H 1.93 0.02 2 93 . 11 GLN CG C 34.3 0.5 1 94 . 11 GLN HG3 H 2.23 0.02 1 95 . 11 GLN HG2 H 2.23 0.02 1 96 . 11 GLN CD C 180.2 0.5 1 97 . 11 GLN NE2 N 112.1 0.4 1 98 . 11 GLN HE21 H 7.47 0.02 2 99 . 11 GLN HE22 H 6.78 0.02 2 100 . 11 GLN C C 175.9 0.5 1 101 . 12 LEU N N 123.9 0.4 1 102 . 12 LEU H H 8.23 0.02 1 103 . 12 LEU CA C 55.9 0.5 1 104 . 12 LEU HA H 4.17 0.02 1 105 . 12 LEU CB C 42.6 0.5 1 106 . 12 LEU HB3 H 1.51 0.02 2 107 . 12 LEU HB2 H 1.44 0.02 2 108 . 12 LEU CG C 27.6 0.5 1 109 . 12 LEU HG H 1.49 0.02 1 110 . 12 LEU CD1 C 24.1 0.5 1 111 . 12 LEU HD1 H 0.73 0.02 1 112 . 12 LEU CD2 C 25.4 0.5 1 113 . 12 LEU HD2 H 0.79 0.02 1 114 . 12 LEU C C 177.4 0.5 1 115 . 13 GLN N N 121.0 0.4 1 116 . 13 GLN H H 8.28 0.02 1 117 . 13 GLN CA C 56.2 0.5 1 118 . 13 GLN HA H 4.17 0.02 1 119 . 13 GLN CB C 29.6 0.5 1 120 . 13 GLN HB3 H 1.95 0.02 2 121 . 13 GLN HB2 H 1.85 0.02 2 122 . 13 GLN CG C 34.4 0.5 1 123 . 13 GLN HG3 H 2.23 0.02 1 124 . 13 GLN HG2 H 2.23 0.02 1 125 . 13 GLN CD C 180.2 0.5 1 126 . 13 GLN NE2 N 112.8 0.4 1 127 . 13 GLN HE21 H 7.45 0.02 2 128 . 13 GLN HE22 H 6.82 0.02 2 129 . 13 GLN C C 175.6 0.5 1 130 . 14 ALA N N 125.2 0.4 1 131 . 14 ALA H H 8.23 0.02 1 132 . 14 ALA CA C 53.1 0.5 1 133 . 14 ALA HA H 4.14 0.02 1 134 . 14 ALA CB C 19.3 0.5 1 135 . 14 ALA HB H 1.24 0.02 1 136 . 14 ALA C C 177.4 0.5 1 137 . 15 ALA N N 123.1 0.4 1 138 . 15 ALA H H 8.19 0.02 1 139 . 15 ALA CA C 53.2 0.5 1 140 . 15 ALA HA H 4.17 0.02 1 141 . 15 ALA CB C 19.7 0.5 1 142 . 15 ALA HB H 1.29 0.02 1 143 . 15 ALA C C 178.2 0.5 1 144 . 16 GLY N N 107.9 0.4 1 145 . 16 GLY H H 8.21 0.02 1 146 . 16 GLY CA C 45.4 0.5 1 147 . 16 GLY HA3 H 3.76 0.02 1 148 . 16 GLY HA2 H 3.76 0.02 1 149 . 16 GLY C C 173.8 0.5 1 150 . 17 ARG N N 120.1 0.4 1 151 . 17 ARG H H 7.95 0.02 1 152 . 17 ARG CA C 56.3 0.5 1 153 . 17 ARG HA H 4.09 0.02 1 154 . 17 ARG CB C 31.3 0.5 1 155 . 17 ARG HB3 H 1.61 0.02 2 156 . 17 ARG HB2 H 1.55 0.02 2 157 . 17 ARG CG C 27.6 0.5 1 158 . 17 ARG HG3 H 1.36 0.02 1 159 . 17 ARG HG2 H 1.36 0.02 1 160 . 17 ARG CD C 43.7 0.5 1 161 . 17 ARG HD3 H 2.97 0.02 1 162 . 17 ARG HD2 H 2.97 0.02 1 163 . 17 ARG C C 175.7 0.5 1 164 . 18 VAL N N 123.6 0.4 1 165 . 18 VAL H H 7.82 0.02 1 166 . 18 VAL CA C 63.2 0.5 1 167 . 18 VAL HA H 3.76 0.02 1 168 . 18 VAL CB C 33.1 0.5 1 169 . 18 VAL HB H 1.45 0.02 1 170 . 18 VAL CG2 C 22.1 0.5 1 171 . 18 VAL HG2 H 0.65 0.02 1 172 . 18 VAL CG1 C 22.1 0.5 1 173 . 18 VAL HG1 H 0.81 0.02 1 174 . 18 VAL C C 174.5 0.5 1 175 . 19 ARG N N 125.9 0.4 1 176 . 19 ARG H H 8.51 0.02 1 177 . 19 ARG CA C 56.1 0.5 1 178 . 19 ARG HA H 4.41 0.02 1 179 . 19 ARG CB C 33.1 0.5 1 180 . 19 ARG HB3 H 1.47 0.02 2 181 . 19 ARG HB2 H 1.51 0.02 2 182 . 19 ARG CG C 27.8 0.5 1 183 . 19 ARG HG3 H 1.12 0.02 2 184 . 19 ARG HG2 H 1.30 0.02 2 185 . 19 ARG CD C 43.5 0.5 1 186 . 19 ARG HD3 H 2.95 0.02 1 187 . 19 ARG HD2 H 2.95 0.02 1 188 . 19 ARG C C 174.8 0.5 1 189 . 20 TRP N N 119.4 0.4 1 190 . 20 TRP H H 8.01 0.02 1 191 . 20 TRP CA C 55.9 0.5 1 192 . 20 TRP HA H 5.36 0.02 1 193 . 20 TRP CB C 34.2 0.5 1 194 . 20 TRP HB3 H 3.02 0.02 2 195 . 20 TRP HB2 H 2.84 0.02 2 196 . 20 TRP CD1 C 127.3 0.5 1 197 . 20 TRP HD1 H 7.04 0.02 1 198 . 20 TRP NE1 N 128.6 0.4 1 199 . 20 TRP HE1 H 9.99 0.02 1 200 . 20 TRP HZ2 H 7.28 0.02 1 201 . 20 TRP C C 174.6 0.5 1 202 . 21 ALA N N 122.8 0.4 1 203 . 21 ALA H H 9.11 0.02 1 204 . 21 ALA CA C 51.6 0.5 1 205 . 21 ALA HA H 4.81 0.02 1 206 . 21 ALA CB C 23.5 0.5 1 207 . 21 ALA HB H 0.99 0.02 1 208 . 21 ALA C C 173.0 0.5 1 209 . 22 ARG N N 121.8 0.4 1 210 . 22 ARG H H 8.60 0.02 1 211 . 22 ARG CA C 54.4 0.5 1 212 . 22 ARG HA H 4.71 0.02 1 213 . 22 ARG CB C 32.9 0.5 1 214 . 22 ARG HB3 H 1.65 0.02 2 215 . 22 ARG HB2 H 1.58 0.02 2 216 . 22 ARG CG C 28.1 0.5 1 217 . 22 ARG HG3 H 1.24 0.02 2 218 . 22 ARG HG2 H 1.17 0.02 2 219 . 22 ARG CD C 43.4 0.5 1 220 . 22 ARG HD3 H 3.03 0.02 2 221 . 22 ARG HD2 H 2.96 0.02 2 222 . 22 ARG C C 175.8 0.5 1 223 . 23 ALA N N 128.6 0.4 1 224 . 23 ALA H H 8.97 0.02 1 225 . 23 ALA CA C 53.5 0.5 1 226 . 23 ALA HA H 4.02 0.02 1 227 . 23 ALA CB C 21.1 0.5 1 228 . 23 ALA HB H 1.05 0.02 1 229 . 23 ALA C C 178.9 0.5 1 230 . 24 LEU N N 126.7 0.4 1 231 . 24 LEU H H 9.32 0.02 1 232 . 24 LEU CA C 55.7 0.5 1 233 . 24 LEU HA H 3.81 0.02 1 234 . 24 LEU CB C 44.4 0.5 1 235 . 24 LEU HB3 H 0.86 0.02 2 236 . 24 LEU HB2 H 0.31 0.02 2 237 . 24 LEU CG C 27.2 0.5 1 238 . 24 LEU HG H 1.19 0.02 1 239 . 24 LEU CD1 C 22.5 0.5 1 240 . 24 LEU HD1 H 0.51 0.02 1 241 . 24 LEU CD2 C 26.1 0.5 1 242 . 24 LEU HD2 H 0.48 0.02 1 243 . 24 LEU C C 175.5 0.5 1 244 . 25 TYR N N 113.7 0.4 1 245 . 25 TYR H H 7.16 0.02 1 246 . 25 TYR CA C 54.4 0.5 1 247 . 25 TYR HA H 4.68 0.02 1 248 . 25 TYR CB C 43.1 0.5 1 249 . 25 TYR HB3 H 3.14 0.02 2 250 . 25 TYR HB2 H 2.37 0.02 2 251 . 25 TYR CD1 C 134.2 0.5 1 252 . 25 TYR HD1 H 6.56 0.02 1 253 . 25 TYR CE1 C 117.4 0.5 1 254 . 25 TYR HE1 H 6.68 0.02 1 255 . 25 TYR CE2 C 117.4 0.5 1 256 . 25 TYR HE2 H 6.68 0.02 1 257 . 25 TYR CD2 C 134.2 0.5 1 258 . 25 TYR HD2 H 6.56 0.02 1 259 . 25 TYR C C 173.5 0.5 1 260 . 26 ASP N N 118.6 0.4 1 261 . 26 ASP H H 8.44 0.02 1 262 . 26 ASP CA C 55.4 0.5 1 263 . 26 ASP HA H 4.71 0.02 1 264 . 26 ASP CB C 41.4 0.5 1 265 . 26 ASP HB3 H 2.63 0.02 2 266 . 26 ASP HB2 H 2.58 0.02 2 267 . 26 ASP C C 175.6 0.5 1 268 . 27 PHE N N 122.5 0.4 1 269 . 27 PHE H H 8.75 0.02 1 270 . 27 PHE CA C 56.3 0.5 1 271 . 27 PHE HA H 4.83 0.02 1 272 . 27 PHE CB C 42.4 0.5 1 273 . 27 PHE HB3 H 2.52 0.02 2 274 . 27 PHE HB2 H 1.32 0.02 2 275 . 27 PHE HD1 H 7.09 0.02 1 276 . 27 PHE HE1 H 6.83 0.02 1 277 . 27 PHE HZ H 6.64 0.02 1 278 . 27 PHE HE2 H 6.83 0.02 1 279 . 27 PHE HD2 H 7.09 0.02 1 280 . 27 PHE C C 172.9 0.5 1 281 . 28 GLU N N 128.3 0.4 1 282 . 28 GLU H H 7.84 0.02 1 283 . 28 GLU CA C 54.2 0.5 1 284 . 28 GLU HA H 3.89 0.02 1 285 . 28 GLU CB C 30.5 0.5 1 286 . 28 GLU HB3 H 1.53 0.02 1 287 . 28 GLU HB2 H 1.53 0.02 1 288 . 28 GLU CG C 36.4 0.5 1 289 . 28 GLU HG3 H 1.76 0.02 2 290 . 28 GLU HG2 H 1.88 0.02 2 291 . 28 GLU C C 173.4 0.5 1 292 . 29 ALA N N 127.8 0.4 1 293 . 29 ALA H H 7.64 0.02 1 294 . 29 ALA CA C 52.3 0.5 1 295 . 29 ALA HA H 3.75 0.02 1 296 . 29 ALA CB C 19.7 0.5 1 297 . 29 ALA HB H 0.98 0.02 1 298 . 29 ALA C C 177.3 0.5 1 299 . 30 LEU N N 124.2 0.4 1 300 . 30 LEU H H 8.29 0.02 1 301 . 30 LEU CA C 55.4 0.5 1 302 . 30 LEU HA H 4.29 0.02 1 303 . 30 LEU CB C 44.8 0.5 1 304 . 30 LEU HB3 H 1.36 0.02 2 305 . 30 LEU HB2 H 1.49 0.02 2 306 . 30 LEU CG C 27.4 0.5 1 307 . 30 LEU HG H 1.39 0.02 1 308 . 30 LEU CD1 C 23.7 0.5 1 309 . 30 LEU HD1 H 0.61 0.02 1 310 . 30 LEU CD2 C 25.4 0.5 1 311 . 30 LEU HD2 H 0.75 0.02 1 312 . 30 LEU C C 176.6 0.5 1 313 . 31 GLU N N 116.0 0.4 1 314 . 31 GLU H H 6.86 0.02 1 315 . 31 GLU CA C 54.2 0.5 1 316 . 31 GLU HA H 4.54 0.02 1 317 . 31 GLU CB C 33.1 0.5 1 318 . 31 GLU HB3 H 2.01 0.02 2 319 . 31 GLU HB2 H 1.34 0.02 2 320 . 31 GLU CG C 36.3 0.5 1 321 . 31 GLU HG3 H 1.99 0.02 1 322 . 31 GLU HG2 H 1.99 0.02 1 323 . 31 GLU C C 177.7 0.5 1 324 . 32 GLU N N 120.5 0.4 1 325 . 32 GLU H H 8.93 0.02 1 326 . 32 GLU CA C 59.1 0.5 1 327 . 32 GLU HA H 3.94 0.02 1 328 . 32 GLU CB C 30.5 0.5 1 329 . 32 GLU HB3 H 1.98 0.02 2 330 . 32 GLU HB2 H 1.93 0.02 2 331 . 32 GLU CG C 36.8 0.5 1 332 . 32 GLU HG3 H 2.22 0.02 1 333 . 32 GLU HG2 H 2.22 0.02 1 334 . 32 GLU C C 175.7 0.5 1 335 . 33 ASP N N 115.3 0.4 1 336 . 33 ASP H H 7.92 0.02 1 337 . 33 ASP CA C 53.3 0.5 1 338 . 33 ASP HA H 4.52 0.02 1 339 . 33 ASP CB C 40.2 0.5 1 340 . 33 ASP HB3 H 2.44 0.02 2 341 . 33 ASP HB2 H 2.92 0.02 2 342 . 33 ASP C C 176.4 0.5 1 343 . 34 GLU N N 120.1 0.4 1 344 . 34 GLU H H 7.49 0.02 1 345 . 34 GLU CA C 55.9 0.5 1 346 . 34 GLU HA H 5.09 0.02 1 347 . 34 GLU CB C 32.8 0.5 1 348 . 34 GLU HB3 H 2.23 0.02 2 349 . 34 GLU HB2 H 2.11 0.02 2 350 . 34 GLU CG C 37.0 0.5 1 351 . 34 GLU HG3 H 2.43 0.02 2 352 . 34 GLU HG2 H 2.15 0.02 2 353 . 34 GLU C C 174.8 0.5 1 354 . 35 LEU N N 126.7 0.4 1 355 . 35 LEU H H 9.01 0.02 1 356 . 35 LEU CA C 53.6 0.5 1 357 . 35 LEU HA H 4.39 0.02 1 358 . 35 LEU CB C 45.5 0.5 1 359 . 35 LEU HB3 H 1.86 0.02 2 360 . 35 LEU HB2 H 0.74 0.02 2 361 . 35 LEU CG C 27.4 0.5 1 362 . 35 LEU HG H 1.53 0.02 1 363 . 35 LEU CD1 C 26.5 0.5 1 364 . 35 LEU HD1 H 0.74 0.02 1 365 . 35 LEU CD2 C 24.9 0.5 1 366 . 35 LEU HD2 H 0.85 0.02 1 367 . 35 LEU C C 172.6 0.5 1 368 . 36 GLY N N 108.7 0.4 1 369 . 36 GLY H H 7.79 0.02 1 370 . 36 GLY CA C 44.6 0.5 1 371 . 36 GLY HA3 H 3.95 0.02 2 372 . 36 GLY HA2 H 3.33 0.02 2 373 . 36 GLY C C 173.4 0.5 1 374 . 37 PHE N N 112.1 0.4 1 375 . 37 PHE H H 8.19 0.02 1 376 . 37 PHE CA C 56.2 0.5 1 377 . 37 PHE HA H 4.71 0.02 1 378 . 37 PHE CB C 41.0 0.5 1 379 . 37 PHE HB3 H 3.23 0.02 2 380 . 37 PHE HB2 H 2.90 0.02 2 381 . 37 PHE CD1 C 132.9 0.5 1 382 . 37 PHE HD1 H 6.64 0.02 1 383 . 37 PHE CE1 C 127.4 0.5 1 384 . 37 PHE HE1 H 6.97 0.02 1 385 . 37 PHE CE2 C 127.4 0.5 1 386 . 37 PHE HE2 H 6.97 0.02 1 387 . 37 PHE CD2 C 132.9 0.5 1 388 . 37 PHE HD2 H 6.64 0.02 1 389 . 37 PHE C C 175.5 0.5 1 390 . 38 ARG N N 119.9 0.4 1 391 . 38 ARG H H 9.67 0.02 1 392 . 38 ARG CA C 53.4 0.5 1 393 . 38 ARG HA H 4.91 0.02 1 394 . 38 ARG CB C 32.6 0.5 1 395 . 38 ARG HB3 H 1.84 0.02 2 396 . 38 ARG HB2 H 1.57 0.02 2 397 . 38 ARG CG C 27.6 0.5 1 398 . 38 ARG HG3 H 1.61 0.02 2 399 . 38 ARG HG2 H 1.51 0.02 2 400 . 38 ARG CD C 43.5 0.5 1 401 . 38 ARG HD3 H 3.04 0.02 1 402 . 38 ARG HD2 H 3.04 0.02 1 403 . 38 ARG C C 176.0 0.5 1 404 . 39 SER N N 114.0 0.4 1 405 . 39 SER H H 9.01 0.02 1 406 . 39 SER CA C 60.3 0.5 1 407 . 39 SER HA H 3.25 0.02 1 408 . 39 SER CB C 63.2 0.5 1 409 . 39 SER HB3 H 3.53 0.02 2 410 . 39 SER HB2 H 3.50 0.02 2 411 . 39 SER C C 175.4 0.5 1 412 . 40 GLY N N 113.9 0.4 1 413 . 40 GLY H H 8.61 0.02 1 414 . 40 GLY CA C 45.5 0.5 1 415 . 40 GLY HA3 H 4.29 0.02 2 416 . 40 GLY HA2 H 3.34 0.02 2 417 . 40 GLY C C 174.5 0.5 1 418 . 41 GLU N N 120.1 0.4 1 419 . 41 GLU H H 7.83 0.02 1 420 . 41 GLU CA C 58.9 0.5 1 421 . 41 GLU HA H 4.13 0.02 1 422 . 41 GLU CB C 31.1 0.5 1 423 . 41 GLU HB3 H 2.07 0.02 2 424 . 41 GLU HB2 H 1.77 0.02 2 425 . 41 GLU CG C 40.0 0.5 1 426 . 41 GLU HG3 H 2.50 0.02 2 427 . 41 GLU HG2 H 1.98 0.02 2 428 . 41 GLU C C 174.3 0.5 1 429 . 42 VAL N N 121.6 0.4 1 430 . 42 VAL H H 8.23 0.02 1 431 . 42 VAL CA C 62.6 0.5 1 432 . 42 VAL HA H 4.36 0.02 1 433 . 42 VAL CB C 32.9 0.5 1 434 . 42 VAL HB H 1.76 0.02 1 435 . 42 VAL CG2 C 22.5 0.5 1 436 . 42 VAL HG2 H 0.81 0.02 1 437 . 42 VAL CG1 C 22.0 0.5 1 438 . 42 VAL HG1 H 0.75 0.02 1 439 . 42 VAL C C 174.8 0.5 1 440 . 43 VAL N N 127.0 0.4 1 441 . 43 VAL H H 9.00 0.02 1 442 . 43 VAL CA C 61.3 0.5 1 443 . 43 VAL HA H 3.93 0.02 1 444 . 43 VAL CB C 35.1 0.5 1 445 . 43 VAL HB H 1.36 0.02 1 446 . 43 VAL CG2 C 22.0 0.5 1 447 . 43 VAL HG2 H 0.32 0.02 1 448 . 43 VAL CG1 C 21.1 0.5 1 449 . 43 VAL HG1 H 0.09 0.02 1 450 . 43 VAL C C 174.6 0.5 1 451 . 44 GLU N N 126.8 0.4 1 452 . 44 GLU H H 7.84 0.02 1 453 . 44 GLU CA C 55.6 0.5 1 454 . 44 GLU HA H 3.93 0.02 1 455 . 44 GLU CB C 30.9 0.5 1 456 . 44 GLU HB3 H 1.56 0.02 2 457 . 44 GLU HB2 H 1.84 0.02 2 458 . 44 GLU CG C 35.8 0.5 1 459 . 44 GLU HG3 H 0.98 0.02 2 460 . 44 GLU HG2 H 1.32 0.02 2 461 . 44 GLU C C 175.3 0.5 1 462 . 45 VAL N N 128.2 0.4 1 463 . 45 VAL H H 8.31 0.02 1 464 . 45 VAL CA C 63.8 0.5 1 465 . 45 VAL HA H 3.90 0.02 1 466 . 45 VAL CB C 32.0 0.5 1 467 . 45 VAL HB H 1.54 0.02 1 468 . 45 VAL CG2 C 23.1 0.5 1 469 . 45 VAL HG2 H 0.40 0.02 1 470 . 45 VAL CG1 C 23.0 0.5 1 471 . 45 VAL HG1 H 0.80 0.02 1 472 . 45 VAL C C 174.5 0.5 1 473 . 46 LEU N N 128.2 0.4 1 474 . 46 LEU H H 8.81 0.02 1 475 . 46 LEU CA C 55.7 0.5 1 476 . 46 LEU HA H 4.20 0.02 1 477 . 46 LEU CB C 43.1 0.5 1 478 . 46 LEU HB3 H 1.39 0.02 2 479 . 46 LEU HB2 H 1.10 0.02 2 480 . 46 LEU CG C 28.6 0.5 1 481 . 46 LEU HG H 1.32 0.02 1 482 . 46 LEU CD1 C 23.6 0.5 1 483 . 46 LEU HD1 H 0.51 0.02 1 484 . 46 LEU CD2 C 26.3 0.5 1 485 . 46 LEU HD2 H 0.59 0.02 1 486 . 46 LEU C C 177.0 0.5 1 487 . 47 ASP N N 117.0 0.4 1 488 . 47 ASP H H 7.36 0.02 1 489 . 47 ASP CA C 54.6 0.5 1 490 . 47 ASP HA H 4.55 0.02 1 491 . 47 ASP CB C 43.4 0.5 1 492 . 47 ASP HB3 H 2.61 0.02 2 493 . 47 ASP HB2 H 2.41 0.02 2 494 . 47 ASP C C 174.5 0.5 1 495 . 48 SER N N 121.8 0.4 1 496 . 48 SER H H 8.54 0.02 1 497 . 48 SER CA C 56.8 0.5 1 498 . 48 SER HA H 3.32 0.02 1 499 . 48 SER CB C 62.0 0.5 1 500 . 48 SER HB3 H 2.64 0.02 2 501 . 48 SER HB2 H 1.72 0.02 2 502 . 48 SER C C 173.8 0.5 1 503 . 49 SER N N 118.3 0.4 1 504 . 49 SER H H 8.21 0.02 1 505 . 49 SER CA C 61.3 0.5 1 506 . 49 SER HA H 3.92 0.02 1 507 . 49 SER CB C 63.6 0.5 1 508 . 49 SER HB3 H 3.78 0.02 1 509 . 49 SER HB2 H 3.78 0.02 1 510 . 49 SER C C 174.9 0.5 1 511 . 50 ASN N N 126.3 0.4 1 512 . 50 ASN H H 8.56 0.02 1 513 . 50 ASN CA C 51.6 0.5 1 514 . 50 ASN HA H 4.99 0.02 1 515 . 50 ASN CB C 40.8 0.5 1 516 . 50 ASN HB3 H 3.47 0.02 2 517 . 50 ASN HB2 H 2.70 0.02 2 518 . 50 ASN ND2 N 116.0 0.4 1 519 . 50 ASN HD21 H 8.21 0.02 2 520 . 50 ASN HD22 H 7.63 0.02 2 521 . 50 ASN C C 177.9 0.5 1 522 . 51 PRO CA C 64.6 0.5 1 523 . 51 PRO HA H 4.49 0.02 1 524 . 51 PRO CB C 32.8 0.5 1 525 . 51 PRO HB3 H 2.23 0.02 2 526 . 51 PRO HB2 H 1.88 0.02 2 527 . 51 PRO CG C 28.0 0.5 1 528 . 51 PRO HG3 H 1.97 0.02 1 529 . 51 PRO HG2 H 1.97 0.02 1 530 . 51 PRO CD C 50.9 0.5 1 531 . 51 PRO HD3 H 3.82 0.02 2 532 . 51 PRO HD2 H 3.68 0.02 2 533 . 51 PRO C C 177.3 0.5 1 534 . 52 SER N N 112.2 0.4 1 535 . 52 SER H H 8.32 0.02 1 536 . 52 SER CA C 60.7 0.5 1 537 . 52 SER HA H 4.27 0.02 1 538 . 52 SER CB C 65.4 0.5 1 539 . 52 SER HB3 H 3.86 0.02 2 540 . 52 SER HB2 H 3.72 0.02 2 541 . 52 SER C C 174.3 0.5 1 542 . 53 TRP N N 124.8 0.4 1 543 . 53 TRP H H 8.34 0.02 1 544 . 53 TRP CA C 57.1 0.5 1 545 . 53 TRP HA H 4.62 0.02 1 546 . 53 TRP CB C 32.5 0.5 1 547 . 53 TRP HB3 H 2.73 0.02 2 548 . 53 TRP HB2 H 2.48 0.02 2 549 . 53 TRP CD1 C 127.8 0.5 1 550 . 53 TRP HD1 H 6.76 0.02 1 551 . 53 TRP NE1 N 130.2 0.4 1 552 . 53 TRP HE1 H 9.65 0.02 1 553 . 53 TRP HZ2 H 7.02 0.02 1 554 . 53 TRP C C 173.7 0.5 1 555 . 54 TRP N N 124.9 0.4 1 556 . 54 TRP H H 8.27 0.02 1 557 . 54 TRP CA C 53.4 0.5 1 558 . 54 TRP HA H 5.05 0.02 1 559 . 54 TRP CB C 33.7 0.5 1 560 . 54 TRP HB3 H 2.67 0.02 2 561 . 54 TRP HB2 H 1.86 0.02 2 562 . 54 TRP CD1 C 124.8 0.5 1 563 . 54 TRP HD1 H 7.12 0.02 1 564 . 54 TRP NE1 N 129.1 0.4 1 565 . 54 TRP HE1 H 9.06 0.02 1 566 . 54 TRP HZ2 H 7.36 0.02 1 567 . 54 TRP HZ3 H 6.85 0.02 1 568 . 54 TRP C C 174.3 0.5 1 569 . 55 THR N N 113.3 0.4 1 570 . 55 THR H H 8.23 0.02 1 571 . 55 THR CA C 62.0 0.5 1 572 . 55 THR HA H 5.04 0.02 1 573 . 55 THR CB C 70.1 0.5 1 574 . 55 THR HB H 3.82 0.02 1 575 . 55 THR CG2 C 22.7 0.5 1 576 . 55 THR HG2 H 1.12 0.02 1 577 . 55 THR C C 175.5 0.5 1 578 . 56 GLY N N 114.9 0.4 1 579 . 56 GLY H H 9.58 0.02 1 580 . 56 GLY CA C 46.2 0.5 1 581 . 56 GLY HA3 H 5.14 0.02 2 582 . 56 GLY HA2 H 3.85 0.02 2 583 . 56 GLY C C 169.5 0.5 1 584 . 57 ARG N N 117.9 0.4 1 585 . 57 ARG H H 8.92 0.02 1 586 . 57 ARG CA C 54.6 0.5 1 587 . 57 ARG HA H 5.65 0.02 1 588 . 57 ARG CB C 35.5 0.5 1 589 . 57 ARG HB3 H 1.63 0.02 2 590 . 57 ARG HB2 H 1.41 0.02 2 591 . 57 ARG CG C 27.3 0.5 1 592 . 57 ARG HG3 H 1.36 0.02 2 593 . 57 ARG HG2 H 1.41 0.02 2 594 . 57 ARG CD C 44.5 0.5 1 595 . 57 ARG HD3 H 2.98 0.02 2 596 . 57 ARG HD2 H 3.12 0.02 2 597 . 57 ARG C C 175.0 0.5 1 598 . 58 LEU N N 127.1 0.4 1 599 . 58 LEU H H 8.70 0.02 1 600 . 58 LEU CA C 55.9 0.5 1 601 . 58 LEU HA H 4.45 0.02 1 602 . 58 LEU CB C 46.1 0.5 1 603 . 58 LEU HB3 H 1.68 0.02 2 604 . 58 LEU HB2 H 1.38 0.02 2 605 . 58 LEU CG C 28.0 0.5 1 606 . 58 LEU HG H 1.00 0.02 1 607 . 58 LEU CD1 C 27.9 0.5 1 608 . 58 LEU HD1 H 0.90 0.02 1 609 . 58 LEU CD2 C 23.9 0.5 1 610 . 58 LEU HD2 H 0.68 0.02 1 611 . 58 LEU C C 175.8 0.5 1 612 . 59 HIS N N 125.7 0.4 1 613 . 59 HIS H H 9.58 0.02 1 614 . 59 HIS CA C 56.9 0.5 1 615 . 59 HIS HA H 4.33 0.02 1 616 . 59 HIS CB C 27.6 0.5 1 617 . 59 HIS HB3 H 3.17 0.02 2 618 . 59 HIS HB2 H 3.39 0.02 2 619 . 59 HIS CD2 C 120.0 0.5 1 620 . 59 HIS HD2 H 7.23 0.02 1 621 . 59 HIS HE1 H 6.57 0.02 1 622 . 59 HIS C C 174.4 0.5 1 623 . 60 ASN N N 111.4 0.4 1 624 . 60 ASN H H 9.00 0.02 1 625 . 60 ASN CA C 55.0 0.5 1 626 . 60 ASN HA H 4.19 0.02 1 627 . 60 ASN CB C 38.6 0.5 1 628 . 60 ASN HB3 H 2.89 0.02 2 629 . 60 ASN HB2 H 2.99 0.02 2 630 . 60 ASN CG C 178.3 0.5 1 631 . 60 ASN ND2 N 113.3 0.4 1 632 . 60 ASN HD21 H 7.57 0.02 2 633 . 60 ASN HD22 H 6.91 0.02 2 634 . 60 ASN C C 173.5 0.5 1 635 . 61 LYS N N 121.3 0.4 1 636 . 61 LYS H H 7.82 0.02 1 637 . 61 LYS CA C 55.7 0.5 1 638 . 61 LYS HA H 4.53 0.02 1 639 . 61 LYS CB C 35.3 0.5 1 640 . 61 LYS HB3 H 1.78 0.02 2 641 . 61 LYS HB2 H 1.83 0.02 2 642 . 61 LYS CG C 25.9 0.5 1 643 . 61 LYS HG3 H 1.39 0.02 2 644 . 61 LYS HG2 H 1.47 0.02 2 645 . 61 LYS CD C 29.7 0.5 1 646 . 61 LYS HD3 H 1.70 0.02 1 647 . 61 LYS HD2 H 1.70 0.02 1 648 . 61 LYS CE C 43.3 0.5 1 649 . 61 LYS HE3 H 3.01 0.02 1 650 . 61 LYS HE2 H 3.01 0.02 1 651 . 61 LYS C C 173.5 0.5 1 652 . 62 LEU N N 122.5 0.4 1 653 . 62 LEU H H 8.29 0.02 1 654 . 62 LEU CA C 54.2 0.5 1 655 . 62 LEU HA H 5.59 0.02 1 656 . 62 LEU CB C 46.6 0.5 1 657 . 62 LEU HB3 H 1.48 0.02 1 658 . 62 LEU HB2 H 1.48 0.02 1 659 . 62 LEU CG C 28.7 0.5 1 660 . 62 LEU HG H 1.49 0.02 1 661 . 62 LEU CD1 C 26.2 0.5 1 662 . 62 LEU HD1 H 0.68 0.02 1 663 . 62 LEU CD2 C 26.2 0.5 1 664 . 62 LEU HD2 H 0.72 0.02 1 665 . 62 LEU C C 177.8 0.5 1 666 . 63 GLY N N 106.8 0.4 1 667 . 63 GLY H H 8.56 0.02 1 668 . 63 GLY CA C 46.4 0.5 1 669 . 63 GLY HA3 H 4.09 0.02 2 670 . 63 GLY HA2 H 3.91 0.02 2 671 . 63 GLY C C 170.8 0.5 1 672 . 64 LEU N N 119.9 0.4 1 673 . 64 LEU H H 9.12 0.02 1 674 . 64 LEU CA C 54.6 0.5 1 675 . 64 LEU HA H 5.61 0.02 1 676 . 64 LEU CB C 46.7 0.5 1 677 . 64 LEU HB3 H 1.59 0.02 2 678 . 64 LEU HB2 H 1.44 0.02 2 679 . 64 LEU CG C 28.3 0.5 1 680 . 64 LEU HG H 1.66 0.02 1 681 . 64 LEU CD1 C 25.6 0.5 1 682 . 64 LEU HD1 H 0.66 0.02 1 683 . 64 LEU CD2 C 27.4 0.5 1 684 . 64 LEU HD2 H 0.57 0.02 1 685 . 64 LEU C C 177.8 0.5 1 686 . 65 PHE N N 116.92 0.4 1 687 . 65 PHE H H 8.94 0.02 1 688 . 65 PHE CA C 56.0 0.5 1 689 . 65 PHE HA H 4.84 0.02 1 690 . 65 PHE CB C 40.2 0.5 1 691 . 65 PHE HB3 H 3.41 0.02 2 692 . 65 PHE HB2 H 2.53 0.02 2 693 . 65 PHE CD1 C 133.7 0.5 1 694 . 65 PHE HD1 H 7.00 0.02 1 695 . 65 PHE CE1 C 129.9 0.5 1 696 . 65 PHE HE1 H 6.87 0.02 1 697 . 65 PHE HZ H 6.64 0.02 1 698 . 65 PHE CE2 C 129.9 0.5 1 699 . 65 PHE HE2 H 6.87 0.02 1 700 . 65 PHE CD2 C 133.7 0.5 1 701 . 65 PHE HD2 H 7.00 0.02 1 702 . 66 PRO CA C 61.2 0.5 1 703 . 66 PRO HA H 3.18 0.02 1 704 . 66 PRO CB C 31.0 0.5 1 705 . 66 PRO HB3 H 1.29 0.02 2 706 . 66 PRO HB2 H 0.91 0.02 2 707 . 66 PRO CG C 28.3 0.5 1 708 . 66 PRO HG3 H 0.28 0.02 2 709 . 66 PRO HG2 H -0.14 0.02 2 710 . 66 PRO CD C 49.3 0.5 1 711 . 66 PRO HD3 H 1.60 0.02 2 712 . 66 PRO HD2 H 1.71 0.02 2 713 . 66 PRO C C 177.8 0.5 1 714 . 67 ALA N N 128.4 0.4 1 715 . 67 ALA H H 7.33 0.02 1 716 . 67 ALA CA C 55.2 0.5 1 717 . 67 ALA HA H 2.51 0.02 1 718 . 67 ALA CB C 16.3 0.5 1 719 . 67 ALA HB H -0.38 0.02 1 720 . 67 ALA C C 177.5 0.5 1 721 . 68 ASN N N 108.7 0.4 1 722 . 68 ASN H H 7.69 0.02 1 723 . 68 ASN CA C 52.7 0.5 1 724 . 68 ASN HA H 4.39 0.02 1 725 . 68 ASN CB C 36.2 0.5 1 726 . 68 ASN HB3 H 2.56 0.02 2 727 . 68 ASN HB2 H 3.02 0.02 2 728 . 68 ASN CG C 176.4 0.5 1 729 . 68 ASN ND2 N 108.4 0.4 1 730 . 68 ASN HD21 H 7.37 0.02 2 731 . 68 ASN HD22 H 6.68 0.02 2 732 . 68 ASN C C 175.1 0.5 1 733 . 69 TYR N N 118.6 0.4 1 734 . 69 TYR H H 7.89 0.02 1 735 . 69 TYR CA C 59.3 0.5 1 736 . 69 TYR HA H 4.59 0.02 1 737 . 69 TYR CB C 38.9 0.5 1 738 . 69 TYR HB3 H 3.42 0.02 1 739 . 69 TYR HB2 H 3.42 0.02 1 740 . 69 TYR CD1 C 131.8 0.5 1 741 . 69 TYR HD1 H 7.07 0.02 1 742 . 69 TYR CE1 C 118.3 0.5 1 743 . 69 TYR HE1 H 6.61 0.02 1 744 . 69 TYR CE2 C 118.3 0.5 1 745 . 69 TYR HE2 H 6.61 0.02 1 746 . 69 TYR CD2 C 131.8 0.5 1 747 . 69 TYR HD2 H 7.07 0.02 1 748 . 69 TYR C C 175.3 0.5 1 749 . 70 VAL N N 109.1 0.4 1 750 . 70 VAL H H 7.33 0.02 1 751 . 70 VAL CA C 58.6 0.5 1 752 . 70 VAL HA H 5.07 0.02 1 753 . 70 VAL CB C 36.1 0.5 1 754 . 70 VAL HB H 1.51 0.02 1 755 . 70 VAL CG2 C 21.9 0.5 1 756 . 70 VAL HG2 H 0.21 0.02 1 757 . 70 VAL CG1 C 20.3 0.5 1 758 . 70 VAL HG1 H 0.69 0.02 1 759 . 70 VAL C C 173.1 0.5 1 760 . 71 ALA N N 122.2 0.4 1 761 . 71 ALA H H 8.78 0.02 1 762 . 71 ALA CA C 48.5 0.5 1 763 . 71 ALA HA H 5.03 0.02 1 764 . 71 ALA CB C 21.5 0.5 1 765 . 71 ALA HB H 1.24 0.02 1 766 . 72 PRO CA C 63.6 0.5 1 767 . 72 PRO HA H 4.42 0.02 1 768 . 72 PRO CB C 33.7 0.5 1 769 . 72 PRO HB3 H 2.44 0.02 2 770 . 72 PRO HB2 H 1.96 0.02 2 771 . 72 PRO CG C 28.9 0.5 1 772 . 72 PRO HG3 H 2.33 0.02 2 773 . 72 PRO HG2 H 2.02 0.02 2 774 . 72 PRO CD C 51.8 0.5 1 775 . 72 PRO HD3 H 3.76 0.02 2 776 . 72 PRO HD2 H 3.98 0.02 2 777 . 72 PRO C C 175.6 0.5 1 778 . 73 MET N N 122.9 0.4 1 779 . 73 MET H H 8.59 0.02 1 780 . 73 MET CA C 55.4 0.5 1 781 . 73 MET HA H 4.55 0.02 1 782 . 73 MET CB C 35.7 0.5 1 783 . 73 MET HB3 H 2.02 0.02 2 784 . 73 MET HB2 H 1.78 0.02 2 785 . 73 MET CG C 31.9 0.5 1 786 . 73 MET HG3 H 2.37 0.02 2 787 . 73 MET HG2 H 2.26 0.02 2 788 . 73 MET CE C 17.5 0.5 1 789 . 73 MET HE H 1.80 0.02 1 790 . 73 MET C C 175.1 0.5 1 791 . 74 MET N N 122.5 0.4 1 792 . 74 MET H H 8.61 0.02 1 793 . 74 MET CA C 55.4 0.5 1 794 . 74 MET HA H 4.59 0.02 1 795 . 74 MET CB C 32.7 0.5 1 796 . 74 MET HB3 H 2.54 0.02 1 797 . 74 MET HB2 H 2.54 0.02 1 798 . 74 MET CG C 32.9 0.5 1 799 . 74 MET HG3 H 2.03 0.02 2 800 . 74 MET HG2 H 1.90 0.02 2 801 . 74 MET CE C 17.5 0.5 1 802 . 74 MET HE H 1.98 0.02 1 803 . 74 MET C C 175.0 0.5 1 804 . 75 ARG N N 127.0 0.4 1 805 . 75 ARG H H 7.85 0.02 1 806 . 75 ARG CA C 57.8 0.5 1 807 . 75 ARG HA H 3.99 0.02 1 808 . 75 ARG CB C 32.3 0.5 1 809 . 75 ARG HB3 H 1.59 0.02 2 810 . 75 ARG HB2 H 1.44 0.02 2 811 . 75 ARG CG C 27.6 0.5 1 812 . 75 ARG HG3 H 1.29 0.02 1 813 . 75 ARG HG2 H 1.29 0.02 1 814 . 75 ARG CD C 43.7 0.5 1 815 . 75 ARG HD3 H 2.65 0.02 1 816 . 75 ARG HD2 H 2.65 0.02 1 stop_ save_ save_shift_set_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'peptide of SLP76' _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 ALA HA H 3.010 0.02 1 2 . 1 ALA CB C 17.400 0.5 1 3 . 1 ALA HB H 0.920 0.02 1 4 . 2 PRO CA C 62.100 0.5 1 5 . 2 PRO HA H 4.220 0.02 1 6 . 2 PRO CB C 31.400 0.5 1 7 . 2 PRO HB3 H 1.580 0.02 2 8 . 2 PRO HB2 H 2.180 0.02 2 9 . 2 PRO CG C 26.400 0.5 1 10 . 2 PRO HG3 H 1.470 0.02 2 11 . 2 PRO HG2 H 1.360 0.02 2 12 . 2 PRO CD C 49.500 0.5 1 13 . 2 PRO HD3 H 1.780 0.02 2 14 . 2 PRO HD2 H 2.060 0.02 2 15 . 2 PRO C C 176.300 0.5 1 16 . 3 SER N N 118.900 0.4 1 17 . 3 SER H H 8.630 0.02 1 18 . 3 SER CA C 58.900 0.5 1 19 . 3 SER HA H 4.170 0.02 1 20 . 3 SER CB C 63.000 0.5 1 21 . 3 SER HB3 H 3.730 0.02 1 22 . 3 SER HB2 H 3.730 0.02 1 23 . 3 SER C C 173.800 0.5 1 24 . 4 ILE N N 124.100 0.4 1 25 . 4 ILE H H 8.640 0.02 1 26 . 4 ILE CA C 60.800 0.5 1 27 . 4 ILE HA H 3.890 0.02 1 28 . 4 ILE CB C 40.200 0.5 1 29 . 4 ILE HB H 1.620 0.02 1 30 . 4 ILE CG1 C 27.100 0.5 1 31 . 4 ILE HG13 H 0.520 0.02 2 32 . 4 ILE HG12 H 1.640 0.02 2 33 . 4 ILE CD1 C 13.900 0.5 1 34 . 4 ILE HD1 H 0.820 0.02 1 35 . 4 ILE CG2 C 18.600 0.5 1 36 . 4 ILE HG2 H 0.840 0.02 1 37 . 4 ILE C C 174.800 0.5 1 38 . 5 ASP N N 127.600 0.4 1 39 . 5 ASP H H 8.990 0.02 1 40 . 5 ASP CA C 51.800 0.5 1 41 . 5 ASP HA H 4.940 0.02 1 42 . 5 ASP CB C 40.800 0.5 1 43 . 5 ASP HB3 H 3.010 0.02 2 44 . 5 ASP HB2 H 2.410 0.02 2 45 . 5 ASP C C 176.500 0.5 1 46 . 6 ARG N N 123.400 0.4 1 47 . 6 ARG H H 9.230 0.02 1 48 . 6 ARG CA C 58.300 0.5 1 49 . 6 ARG HA H 3.930 0.02 1 50 . 6 ARG CB C 28.900 0.5 1 51 . 6 ARG HB3 H 1.730 0.02 2 52 . 6 ARG HB2 H 1.540 0.02 2 53 . 6 ARG CG C 31.800 0.5 1 54 . 6 ARG HG3 H 2.020 0.02 2 55 . 6 ARG HG2 H 1.220 0.02 2 56 . 6 ARG CD C 41.800 0.5 1 57 . 6 ARG HD3 H 3.210 0.02 2 58 . 6 ARG HD2 H 2.830 0.02 2 59 . 6 ARG NE N 113.000 0.4 1 60 . 6 ARG HE H 10.560 0.02 1 61 . 6 ARG C C 177.400 0.5 1 62 . 7 SER N N 118.000 0.4 1 63 . 7 SER H H 8.820 0.02 1 64 . 7 SER CA C 61.100 0.5 1 65 . 7 SER HA H 4.150 0.02 1 66 . 7 SER CB C 62.400 0.5 1 67 . 7 SER HB3 H 3.870 0.02 1 68 . 7 SER HB2 H 3.870 0.02 1 69 . 7 SER C C 175.200 0.5 1 70 . 8 THR N N 109.000 0.4 1 71 . 8 THR H H 7.030 0.02 1 72 . 8 THR CA C 60.500 0.5 1 73 . 8 THR HA H 4.220 0.02 1 74 . 8 THR CB C 69.100 0.5 1 75 . 8 THR HB H 4.610 0.02 1 76 . 8 THR CG2 C 21.800 0.5 1 77 . 8 THR HG2 H 1.060 0.02 1 78 . 8 THR C C 174.700 0.5 1 79 . 9 LYS N N 122.700 0.4 1 80 . 9 LYS H H 6.560 0.02 1 81 . 9 LYS CA C 55.500 0.5 1 82 . 9 LYS HA H 3.290 0.02 1 83 . 9 LYS CB C 30.500 0.5 1 84 . 9 LYS HB3 H 1.110 0.02 2 85 . 9 LYS HB2 H 0.700 0.02 2 86 . 9 LYS CG C 24.600 0.5 1 87 . 9 LYS HG3 H -0.120 0.02 2 88 . 9 LYS HG2 H -0.820 0.02 2 89 . 9 LYS CD C 28.900 0.5 1 90 . 9 LYS HD3 H 0.590 0.02 2 91 . 9 LYS HD2 H 0.800 0.02 2 92 . 9 LYS CE C 40.200 0.5 1 93 . 9 LYS HE3 H 1.610 0.02 2 94 . 9 LYS HE2 H 2.140 0.02 2 95 . 10 PRO CA C 62.700 0.5 1 96 . 10 PRO HA H 4.180 0.02 1 97 . 10 PRO CB C 31.400 0.5 1 98 . 10 PRO HB3 H 1.830 0.02 2 99 . 10 PRO HB2 H 2.060 0.02 2 100 . 10 PRO CG C 27.100 0.5 1 101 . 10 PRO HG3 H 1.830 0.02 2 102 . 10 PRO HG2 H 1.910 0.02 2 103 . 10 PRO CD C 50.500 0.5 1 104 . 10 PRO HD3 H 3.110 0.02 2 105 . 10 PRO HD2 H 3.500 0.02 2 106 . 10 PRO C C 174.900 0.5 1 107 . 11 ALA N N 130.600 0.4 1 108 . 11 ALA H H 7.830 0.02 1 109 . 11 ALA CA C 53.000 0.5 1 110 . 11 ALA HA H 3.940 0.02 1 111 . 11 ALA CB C 20.200 0.5 1 112 . 11 ALA HB H 1.120 0.02 1 stop_ save_