data_11082 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the complex between the DDEF1 SH3 domain and the APC SAMP1 motif ; _BMRB_accession_number 11082 _BMRB_flat_file_name bmr11082.str _Entry_type original _Submission_date 2009-12-14 _Accession_date 2009-12-14 _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 Kaieda Shuji . . 2 Matsui Chiyuki . . 3 Mimori-Kiyosue Yuko . . 4 Ikegami Takahisa . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 459 "13C chemical shifts" 341 "15N chemical shifts" 83 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-05-19 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 11081 'Chemical shift assignments of the the human DDEF1 SH3 domain' stop_ _Original_release_date 2011-05-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural basis of the recognition of the SAMP motif of adenomatous polyposis coli by the Src-homology 3 domain.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20509626 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kaieda Shuji . . 2 Matsui Chiyuki . . 3 Mimori-Kiyosue Yuko . . 4 Ikegami Takahisa . . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 49 _Journal_issue 25 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5143 _Page_last 5153 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'DDEF1 SH3:APC SAMP1 complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'DDEF1 SH3' $DDEF1_SH3 'APC SAMP1' $APC_SAMP1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_DDEF1_SH3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'DDEF1 SH3' _Molecular_mass 7066.874 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 61 _Mol_residue_sequence ; VRRVKTIYDCQADNDDELTF IEGEVIIVTGEEDQEWWIGH IEGQPERKGVFPVSFVHILS D ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1069 VAL 2 1070 ARG 3 1071 ARG 4 1072 VAL 5 1073 LYS 6 1074 THR 7 1075 ILE 8 1076 TYR 9 1077 ASP 10 1078 CYS 11 1079 GLN 12 1080 ALA 13 1081 ASP 14 1082 ASN 15 1083 ASP 16 1084 ASP 17 1085 GLU 18 1086 LEU 19 1087 THR 20 1088 PHE 21 1089 ILE 22 1090 GLU 23 1091 GLY 24 1092 GLU 25 1093 VAL 26 1094 ILE 27 1095 ILE 28 1096 VAL 29 1097 THR 30 1098 GLY 31 1099 GLU 32 1100 GLU 33 1101 ASP 34 1102 GLN 35 1103 GLU 36 1104 TRP 37 1105 TRP 38 1106 ILE 39 1107 GLY 40 1108 HIS 41 1109 ILE 42 1110 GLU 43 1111 GLY 44 1112 GLN 45 1113 PRO 46 1114 GLU 47 1115 ARG 48 1116 LYS 49 1117 GLY 50 1118 VAL 51 1119 PHE 52 1120 PRO 53 1121 VAL 54 1122 SER 55 1123 PHE 56 1124 VAL 57 1125 HIS 58 1126 ILE 59 1127 LEU 60 1128 SER 61 1129 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-31 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 11081 "DDEF1 SH3" 100.00 61 100.00 100.00 2.89e-35 BMRB 11153 "SH3 domain" 100.00 76 100.00 100.00 8.49e-36 PDB 2ED1 "Solution Structure Of The Sh3 Domain Of 130 Kda Phosphatidylinositol 4,5-Biphosphate-Dependent Arf1 Gtpase- Activating Protein" 100.00 76 100.00 100.00 8.49e-36 PDB 2RQT "Solution Structure Of The Human Ddef1 Sh3 Domain" 100.00 61 100.00 100.00 2.89e-35 PDB 2RQU "Solution Structure Of The Complex Between The Ddef1 Sh3 Domain And The Apc Samp1 Motif" 100.00 61 100.00 100.00 2.89e-35 DBJ BAA86563 "KIAA1249 protein [Homo sapiens]" 100.00 949 100.00 100.00 1.20e-35 DBJ BAC65759 "mKIAA1249 protein [Mus musculus]" 100.00 1079 100.00 100.00 1.68e-35 DBJ BAE27250 "unnamed protein product [Mus musculus]" 100.00 1087 100.00 100.00 1.99e-35 DBJ BAE34783 "unnamed protein product [Mus musculus]" 100.00 133 100.00 100.00 2.57e-36 EMBL CAD97831 "hypothetical protein [Homo sapiens]" 100.00 956 100.00 100.00 1.46e-35 GB AAB82338 "SrcSH3 binding protein [Mus musculus]" 100.00 494 100.00 100.00 6.85e-37 GB AAC98349 "ADP-ribosylation factor-directed GTPase activating protein isoform a [Mus musculus]" 100.00 1147 100.00 100.00 1.24e-35 GB AAC98350 "ADP-ribosylation factor-directed GTPase activating protein isoform b [Mus musculus]" 100.00 1090 100.00 100.00 1.86e-35 GB AAH02201 "Asap1 protein, partial [Mus musculus]" 100.00 430 100.00 100.00 6.58e-37 GB AAH48818 "Asap1 protein, partial [Mus musculus]" 100.00 1167 100.00 100.00 9.34e-36 REF NP_001037710 "arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 [Rattus norvegicus]" 100.00 1144 100.00 100.00 1.23e-35 REF NP_001234925 "arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 isoform 2 [Homo sapiens]" 100.00 1122 100.00 100.00 1.72e-35 REF NP_001263390 "arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 isoform b [Mus musculus]" 100.00 1087 100.00 100.00 1.86e-35 REF NP_001263391 "arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 isoform c [Mus musculus]" 100.00 1124 100.00 100.00 1.57e-35 REF NP_001263392 "arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 isoform d [Mus musculus]" 100.00 1112 100.00 100.00 1.75e-35 SP Q1AAU6 "RecName: Full=Arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1; AltName: Full=130 kDa phosphatidylinosito" 100.00 1144 100.00 100.00 1.23e-35 SP Q9QWY8 "RecName: Full=Arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1; AltName: Full=130 kDa phosphatidylinosito" 100.00 1147 100.00 100.00 1.24e-35 SP Q9ULH1 "RecName: Full=Arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1; AltName: Full=130 kDa phosphatidylinosito" 100.00 1129 100.00 100.00 1.58e-35 stop_ save_ save_APC_SAMP1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'APC SAMP1' _Molecular_mass 2050.522 _Mol_thiol_state 'all free' _Details . _Residue_count 19 _Mol_residue_sequence CIISAMPTKSSRKAKKPAQ loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1578 CYS 2 1579 ILE 3 1580 ILE 4 1581 SER 5 1582 ALA 6 1583 MET 7 1584 PRO 8 1585 THR 9 1586 LYS 10 1587 SER 11 1588 SER 12 1589 ARG 13 1590 LYS 14 1591 ALA 15 1592 LYS 16 1593 LYS 17 1594 PRO 18 1595 ALA 19 1596 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-06 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 2RQU "Solution Structure Of The Complex Between The Ddef1 Sh3 Domain And The Apc Samp1 Motif" 100.00 19 100.00 100.00 1.16e-02 DBJ BAE06083 "APC variant protein [Homo sapiens]" 100.00 2845 100.00 100.00 3.29e-02 DBJ BAG10525 "adenomatous polyposis coli protein [synthetic construct]" 100.00 2843 100.00 100.00 3.23e-02 GB AAA03586 "APC [Homo sapiens]" 100.00 2843 100.00 100.00 3.23e-02 GB AAI11463 "APC protein, partial [synthetic construct]" 100.00 2843 100.00 100.00 3.23e-02 GB AAI11592 "APC protein [synthetic construct]" 100.00 2843 100.00 100.00 3.23e-02 GB AAI11931 "APC protein, partial [synthetic construct]" 100.00 2843 100.00 100.00 3.23e-02 GB AAI13359 "Adenomatosis polyposis coli, partial [synthetic construct]" 100.00 2843 100.00 100.00 3.23e-02 REF NP_000029 "adenomatous polyposis coli protein isoform b [Homo sapiens]" 100.00 2843 100.00 100.00 3.23e-02 REF NP_001069454 "adenomatous polyposis coli protein [Bos taurus]" 100.00 2851 100.00 100.00 3.48e-02 REF NP_001120982 "adenomatous polyposis coli protein isoform b [Homo sapiens]" 100.00 2843 100.00 100.00 3.23e-02 REF NP_001120983 "adenomatous polyposis coli protein isoform a [Homo sapiens]" 100.00 2825 100.00 100.00 3.55e-02 REF NP_001193359 "adenomatous polyposis coli protein [Sus scrofa]" 100.00 2847 100.00 100.00 3.38e-02 SP P25054 "RecName: Full=Adenomatous polyposis coli protein; Short=Protein APC; AltName: Full=Deleted in polyposis 2.5 [Homo sapiens]" 100.00 2843 100.00 100.00 3.23e-02 TPG DAA25893 "TPA: adenomatous polyposis coli [Bos taurus]" 100.00 2851 100.00 100.00 3.48e-02 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $DDEF1_SH3 Human 9606 Eukaryota Metazoa Homo sapiens $APC_SAMP1 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $DDEF1_SH3 'recombinant technology' . Escherichia coli . pET32a $APC_SAMP1 'recombinant technology' . Escherichia coli . pET32a 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 $DDEF1_SH3 0.5 mM [U-15N] $APC_SAMP1 0.5 mM [U-15N] 'sodium phosphate' 5 mM 'natural abundance' DTT 5 mM [U-2H] 'sodium azide' 0.02 % 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DDEF1_SH3 0.5 mM '[U-13C; U-15N]' $APC_SAMP1 0.5 mM '[U-13C; U-15N]' 'sodium phosphate' 5 mM 'natural abundance' DTT 5 mM [U-2H] 'sodium azide' 0.02 % 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DDEF1_SH3 0.5 mM '[U-13C; U-15N]' $APC_SAMP1 0.5 mM '[U-13C; U-15N]' 'sodium phosphate' 5 mM 'natural abundance' DTT 5 mM [U-2H] 'sodium phosphate' 0.02 % 'natural abundance' D2O 100 % . stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DDEF1_SH3 0.5 mM '[U-15% 13C; U-15N]' $APC_SAMP1 0.5 mM '[U-15% 13C; U-15N]' 'sodium phosphate' 5 mM 'natural abundance' DTT 5 mM [U-2H] 'sodium azide' 0.02 % 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.115 loop_ _Vendor _Address _Electronic_address 'Goddard and Kneller' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version 2.2 loop_ _Vendor _Address _Electronic_address 'Rieping, Habeck, Bardiaux, Bernard, Malliavin, and Nilges' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_MQ-HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D MQ-HCCH-TOCSY' _Sample_label $sample_3 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_3 save_ save_3D_15N-edited_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-edited NOESY' _Sample_label $sample_1 save_ save_3D_aliphatic_13C-edited_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D aliphatic 13C-edited NOESY' _Sample_label $sample_3 save_ save_3D_aromatic_13C-edited_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D aromatic 13C-edited NOESY' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_4 save_ save_2D_1H-13C_CT-HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C CT-HSQC' _Sample_label $sample_4 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.2 . pH pressure 1 . atm temperature 278 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 4.964 internal indirect . . . 0.251449530 water H 1 protons ppm 4.964 internal direct . . . 1.0 water N 15 protons ppm 4.964 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HBHA(CO)NH' '3D MQ-HCCH-TOCSY' '3D HCCH-TOCSY' '3D 15N-edited NOESY' '3D aliphatic 13C-edited NOESY' '3D aromatic 13C-edited NOESY' '2D 1H-13C HSQC' '2D 1H-13C CT-HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'DDEF1 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 1070 2 ARG HA H 4.458 0.009 1 2 1070 2 ARG HB2 H 1.923 0.008 2 3 1070 2 ARG HB3 H 1.746 0.011 2 4 1070 2 ARG HD2 H 2.892 0.013 2 5 1070 2 ARG HD3 H 2.869 0.003 2 6 1070 2 ARG HE H 7.166 0.003 1 7 1070 2 ARG HG2 H 1.641 0.009 2 8 1070 2 ARG HG3 H 1.443 0.006 2 9 1070 2 ARG C C 173.738 0.000 1 10 1070 2 ARG CA C 55.906 0.067 1 11 1070 2 ARG CB C 32.143 0.032 1 12 1070 2 ARG CD C 43.754 0.025 1 13 1070 2 ARG CG C 26.292 0.037 1 14 1070 2 ARG NE N 82.452 0.019 1 15 1071 3 ARG H H 8.776 0.009 1 16 1071 3 ARG HA H 5.370 0.013 1 17 1071 3 ARG HB2 H 1.508 0.021 2 18 1071 3 ARG HB3 H 1.642 0.011 2 19 1071 3 ARG HD2 H 3.083 0.011 2 20 1071 3 ARG HE H 7.877 0.002 1 21 1071 3 ARG HG2 H 1.462 0.008 2 22 1071 3 ARG HG3 H 1.346 0.010 2 23 1071 3 ARG C C 175.661 0.000 1 24 1071 3 ARG CA C 54.484 0.046 1 25 1071 3 ARG CB C 34.300 0.050 1 26 1071 3 ARG CD C 43.218 0.055 1 27 1071 3 ARG CG C 28.605 0.064 1 28 1071 3 ARG N N 123.994 0.041 1 29 1071 3 ARG NE N 84.231 0.010 1 30 1072 4 VAL H H 9.006 0.006 1 31 1072 4 VAL HA H 5.031 0.011 1 32 1072 4 VAL HB H 1.844 0.010 1 33 1072 4 VAL HG1 H 1.001 0.008 1 34 1072 4 VAL HG2 H 0.544 0.011 1 35 1072 4 VAL C C 172.191 0.000 1 36 1072 4 VAL CA C 57.881 0.043 1 37 1072 4 VAL CB C 34.888 0.099 1 38 1072 4 VAL CG1 C 22.506 0.022 1 39 1072 4 VAL CG2 C 20.556 0.023 1 40 1072 4 VAL N N 113.582 0.063 1 41 1073 5 LYS H H 9.091 0.006 1 42 1073 5 LYS HA H 5.312 0.010 1 43 1073 5 LYS HB2 H 1.595 0.017 2 44 1073 5 LYS HB3 H 1.423 0.012 2 45 1073 5 LYS HD2 H 1.563 0.005 2 46 1073 5 LYS HE2 H 2.806 0.017 2 47 1073 5 LYS HE3 H 2.763 0.006 2 48 1073 5 LYS HG2 H 1.334 0.015 2 49 1073 5 LYS HG3 H 1.119 0.008 2 50 1073 5 LYS C C 176.283 0.000 1 51 1073 5 LYS CA C 53.204 0.058 1 52 1073 5 LYS CB C 36.354 0.037 1 53 1073 5 LYS CD C 29.479 0.018 1 54 1073 5 LYS CE C 41.564 0.032 1 55 1073 5 LYS CG C 24.759 0.043 1 56 1073 5 LYS N N 122.493 0.029 1 57 1074 6 THR H H 9.477 0.009 1 58 1074 6 THR HA H 4.359 0.008 1 59 1074 6 THR HB H 4.479 0.013 1 60 1074 6 THR HG1 H 5.997 0.000 1 61 1074 6 THR HG2 H 0.027 0.010 1 62 1074 6 THR C C 177.041 0.000 1 63 1074 6 THR CA C 61.433 0.068 1 64 1074 6 THR CB C 69.264 0.073 1 65 1074 6 THR CG2 C 22.868 0.044 1 66 1074 6 THR N N 119.186 0.032 1 67 1075 7 ILE H H 8.988 0.010 1 68 1075 7 ILE HA H 4.318 0.013 1 69 1075 7 ILE HB H 1.560 0.009 1 70 1075 7 ILE HD1 H 0.495 0.006 1 71 1075 7 ILE HG12 H 0.716 0.012 2 72 1075 7 ILE HG13 H 0.469 0.008 2 73 1075 7 ILE HG2 H 0.404 0.013 1 74 1075 7 ILE C C 173.303 0.000 1 75 1075 7 ILE CA C 61.015 0.042 1 76 1075 7 ILE CB C 38.946 0.036 1 77 1075 7 ILE CD1 C 13.784 0.036 1 78 1075 7 ILE CG1 C 26.484 0.056 1 79 1075 7 ILE CG2 C 18.201 0.024 1 80 1075 7 ILE N N 118.874 0.042 1 81 1076 8 TYR H H 7.439 0.009 1 82 1076 8 TYR HA H 4.671 0.008 1 83 1076 8 TYR HB2 H 3.058 0.015 2 84 1076 8 TYR HB3 H 2.362 0.025 2 85 1076 8 TYR HD1 H 6.824 0.010 3 86 1076 8 TYR HD2 H 6.824 0.010 3 87 1076 8 TYR HE1 H 6.622 0.018 3 88 1076 8 TYR HE2 H 6.622 0.018 3 89 1076 8 TYR C C 173.471 0.000 1 90 1076 8 TYR CA C 55.620 0.095 1 91 1076 8 TYR CB C 43.179 0.053 1 92 1076 8 TYR CD1 C 133.819 0.065 3 93 1076 8 TYR CD2 C 133.819 0.065 3 94 1076 8 TYR CE1 C 117.487 0.042 3 95 1076 8 TYR CE2 C 117.487 0.042 3 96 1076 8 TYR N N 116.652 0.044 1 97 1077 9 ASP H H 8.307 0.008 1 98 1077 9 ASP HA H 4.556 0.012 1 99 1077 9 ASP HB2 H 2.754 0.015 2 100 1077 9 ASP HB3 H 2.553 0.008 2 101 1077 9 ASP C C 175.592 0.000 1 102 1077 9 ASP CA C 54.536 0.074 1 103 1077 9 ASP CB C 41.063 0.069 1 104 1077 9 ASP N N 119.380 0.044 1 105 1078 10 CYS H H 8.403 0.006 1 106 1078 10 CYS HA H 4.209 0.007 1 107 1078 10 CYS HB2 H 1.808 0.014 2 108 1078 10 CYS HB3 H 0.631 0.008 2 109 1078 10 CYS C C 171.991 0.000 1 110 1078 10 CYS CA C 58.218 0.039 1 111 1078 10 CYS CB C 29.887 0.063 1 112 1078 10 CYS N N 120.538 0.051 1 113 1079 11 GLN H H 8.947 0.014 1 114 1079 11 GLN HA H 4.464 0.007 1 115 1079 11 GLN HB2 H 1.897 0.008 2 116 1079 11 GLN HG2 H 2.297 0.007 2 117 1079 11 GLN HG3 H 2.211 0.011 2 118 1079 11 GLN C C 174.397 0.000 1 119 1079 11 GLN CA C 53.626 0.075 1 120 1079 11 GLN CB C 29.706 0.098 1 121 1079 11 GLN CG C 33.567 0.054 1 122 1079 11 GLN N N 129.178 0.058 1 123 1080 12 ALA H H 7.999 0.008 1 124 1080 12 ALA HA H 4.032 0.004 1 125 1080 12 ALA HB H 1.288 0.006 1 126 1080 12 ALA C C 178.124 0.000 1 127 1080 12 ALA CA C 53.013 0.093 1 128 1080 12 ALA CB C 20.797 0.075 1 129 1080 12 ALA N N 126.406 0.042 1 130 1081 13 ASP H H 8.961 0.008 1 131 1081 13 ASP HA H 4.693 0.007 1 132 1081 13 ASP HB2 H 2.766 0.011 2 133 1081 13 ASP HB3 H 2.669 0.015 2 134 1081 13 ASP C C 174.992 0.000 1 135 1081 13 ASP CA C 54.675 0.057 1 136 1081 13 ASP CB C 42.759 0.041 1 137 1081 13 ASP N N 120.488 0.037 1 138 1082 14 ASN H H 7.037 0.009 1 139 1082 14 ASN HA H 4.870 0.009 1 140 1082 14 ASN HB2 H 2.587 0.016 2 141 1082 14 ASN HB3 H 2.130 0.010 2 142 1082 14 ASN HD21 H 8.073 0.000 2 143 1082 14 ASN HD22 H 6.983 0.003 2 144 1082 14 ASN C C 175.963 0.000 1 145 1082 14 ASN CA C 51.610 0.098 1 146 1082 14 ASN CB C 43.878 0.047 1 147 1082 14 ASN N N 114.345 0.064 1 148 1082 14 ASN ND2 N 118.076 0.016 1 149 1083 15 ASP H H 8.903 0.009 1 150 1083 15 ASP HA H 4.297 0.007 1 151 1083 15 ASP HB2 H 2.728 0.003 2 152 1083 15 ASP HB3 H 2.651 0.010 2 153 1083 15 ASP C C 175.522 0.000 1 154 1083 15 ASP CA C 56.634 0.095 1 155 1083 15 ASP CB C 40.231 0.082 1 156 1083 15 ASP N N 119.794 0.031 1 157 1084 16 ASP H H 8.153 0.009 1 158 1084 16 ASP HA H 4.670 0.009 1 159 1084 16 ASP HB2 H 3.030 0.008 2 160 1084 16 ASP HB3 H 2.526 0.018 2 161 1084 16 ASP C C 176.419 0.000 1 162 1084 16 ASP CA C 52.334 0.075 1 163 1084 16 ASP CB C 39.224 0.042 1 164 1084 16 ASP N N 116.091 0.026 1 165 1085 17 GLU H H 7.662 0.007 1 166 1085 17 GLU HA H 4.869 0.010 1 167 1085 17 GLU HB2 H 2.284 0.030 2 168 1085 17 GLU HB3 H 2.137 0.025 2 169 1085 17 GLU HG2 H 2.243 0.049 2 170 1085 17 GLU HG3 H 2.054 0.008 2 171 1085 17 GLU C C 175.313 0.000 1 172 1085 17 GLU CA C 54.888 0.036 1 173 1085 17 GLU CB C 31.539 0.017 1 174 1085 17 GLU N N 120.018 0.056 1 175 1086 18 LEU H H 8.203 0.007 1 176 1086 18 LEU HA H 4.444 0.008 1 177 1086 18 LEU HB2 H 1.737 0.007 2 178 1086 18 LEU HB3 H 1.034 0.019 2 179 1086 18 LEU HD1 H 0.808 0.009 1 180 1086 18 LEU HD2 H 0.599 0.006 1 181 1086 18 LEU HG H 1.537 0.011 1 182 1086 18 LEU C C 175.398 0.000 1 183 1086 18 LEU CA C 54.119 0.056 1 184 1086 18 LEU CB C 45.635 0.043 1 185 1086 18 LEU CD1 C 23.298 0.073 1 186 1086 18 LEU CD2 C 25.435 0.027 1 187 1086 18 LEU CG C 27.187 0.018 1 188 1086 18 LEU N N 122.907 0.054 1 189 1087 19 THR H H 8.377 0.008 1 190 1087 19 THR HA H 4.668 0.006 1 191 1087 19 THR HB H 3.966 0.012 1 192 1087 19 THR HG2 H 1.335 0.006 1 193 1087 19 THR C C 174.266 0.000 1 194 1087 19 THR CA C 61.595 0.064 1 195 1087 19 THR CB C 70.169 0.062 1 196 1087 19 THR CG2 C 22.234 0.058 1 197 1087 19 THR N N 124.904 0.046 1 198 1088 20 PHE H H 8.904 0.007 1 199 1088 20 PHE HA H 4.707 0.008 1 200 1088 20 PHE HB2 H 3.473 0.018 2 201 1088 20 PHE HB3 H 2.777 0.012 2 202 1088 20 PHE HD1 H 6.688 0.005 3 203 1088 20 PHE HD2 H 6.688 0.005 3 204 1088 20 PHE HE1 H 7.247 0.005 3 205 1088 20 PHE HE2 H 7.247 0.005 3 206 1088 20 PHE C C 174.652 0.000 1 207 1088 20 PHE CA C 55.876 0.054 1 208 1088 20 PHE CB C 40.173 0.094 1 209 1088 20 PHE CD1 C 133.497 0.060 3 210 1088 20 PHE CD2 C 133.497 0.060 3 211 1088 20 PHE CE1 C 133.405 0.027 3 212 1088 20 PHE CE2 C 133.405 0.027 3 213 1088 20 PHE N N 121.901 0.046 1 214 1089 21 ILE H H 9.389 0.007 1 215 1089 21 ILE HA H 5.071 0.008 1 216 1089 21 ILE HB H 2.016 0.009 1 217 1089 21 ILE HD1 H 0.810 0.007 1 218 1089 21 ILE HG12 H 1.277 0.012 2 219 1089 21 ILE HG13 H 0.970 0.014 2 220 1089 21 ILE HG2 H 0.826 0.007 1 221 1089 21 ILE C C 177.018 0.000 1 222 1089 21 ILE CA C 59.425 0.054 1 223 1089 21 ILE CB C 41.958 0.046 1 224 1089 21 ILE CD1 C 13.945 0.028 1 225 1089 21 ILE CG2 C 17.650 0.034 1 226 1089 21 ILE N N 116.291 0.053 1 227 1090 22 GLU H H 8.880 0.007 1 228 1090 22 GLU HA H 3.432 0.006 1 229 1090 22 GLU HB2 H 1.848 0.011 2 230 1090 22 GLU HB3 H 1.595 0.014 2 231 1090 22 GLU HG2 H 2.054 0.006 2 232 1090 22 GLU HG3 H 1.860 0.004 2 233 1090 22 GLU C C 175.797 0.000 1 234 1090 22 GLU CA C 58.112 0.054 1 235 1090 22 GLU CB C 29.569 0.073 1 236 1090 22 GLU CG C 35.279 0.042 1 237 1090 22 GLU N N 123.254 0.033 1 238 1091 23 GLY H H 8.259 0.007 1 239 1091 23 GLY HA2 H 4.120 0.011 2 240 1091 23 GLY HA3 H 3.453 0.007 2 241 1091 23 GLY C C 174.377 0.000 1 242 1091 23 GLY CA C 45.435 0.100 1 243 1091 23 GLY N N 114.797 0.035 1 244 1092 24 GLU H H 8.019 0.008 1 245 1092 24 GLU HA H 4.392 0.007 1 246 1092 24 GLU HB2 H 1.951 0.006 2 247 1092 24 GLU HB3 H 1.811 0.011 2 248 1092 24 GLU HG2 H 2.584 0.012 2 249 1092 24 GLU HG3 H 1.795 0.008 2 250 1092 24 GLU C C 173.655 0.000 1 251 1092 24 GLU CA C 56.935 0.046 1 252 1092 24 GLU CB C 31.647 0.063 1 253 1092 24 GLU CG C 38.545 0.066 1 254 1092 24 GLU N N 120.530 0.042 1 255 1093 25 VAL H H 8.519 0.008 1 256 1093 25 VAL HA H 4.844 0.016 1 257 1093 25 VAL HB H 1.849 0.010 1 258 1093 25 VAL HG1 H 0.725 0.022 1 259 1093 25 VAL HG2 H 0.793 0.011 1 260 1093 25 VAL C C 174.933 0.000 1 261 1093 25 VAL CA C 61.034 0.076 1 262 1093 25 VAL CB C 33.258 0.127 1 263 1093 25 VAL CG1 C 21.441 0.013 1 264 1093 25 VAL CG2 C 21.541 0.033 1 265 1093 25 VAL N N 121.223 0.055 1 266 1094 26 ILE H H 8.855 0.006 1 267 1094 26 ILE HA H 4.225 0.007 1 268 1094 26 ILE HB H 0.842 0.012 1 269 1094 26 ILE HD1 H -0.969 0.004 1 270 1094 26 ILE HG12 H 0.725 0.012 2 271 1094 26 ILE HG13 H -0.095 0.006 2 272 1094 26 ILE HG2 H 0.120 0.008 1 273 1094 26 ILE C C 174.928 0.000 1 274 1094 26 ILE CA C 58.974 0.101 1 275 1094 26 ILE CB C 40.884 0.065 1 276 1094 26 ILE CD1 C 13.193 0.040 1 277 1094 26 ILE CG2 C 17.116 0.032 1 278 1094 26 ILE N N 127.242 0.030 1 279 1095 27 ILE H H 8.964 0.009 1 280 1095 27 ILE HA H 4.217 0.005 1 281 1095 27 ILE HB H 0.863 0.005 1 282 1095 27 ILE HD1 H 0.777 0.005 1 283 1095 27 ILE HG12 H 1.300 0.012 2 284 1095 27 ILE HG13 H 1.021 0.018 2 285 1095 27 ILE HG2 H 0.670 0.010 1 286 1095 27 ILE C C 175.081 0.000 1 287 1095 27 ILE CA C 58.649 0.080 1 288 1095 27 ILE CB C 36.326 0.053 1 289 1095 27 ILE CD1 C 11.903 0.027 1 290 1095 27 ILE CG2 C 17.180 0.025 1 291 1095 27 ILE N N 126.748 0.041 1 292 1096 28 VAL H H 8.524 0.009 1 293 1096 28 VAL HA H 4.310 0.006 1 294 1096 28 VAL HB H 1.938 0.014 1 295 1096 28 VAL HG1 H 0.979 0.007 1 296 1096 28 VAL HG2 H 1.196 0.009 1 297 1096 28 VAL C C 177.159 0.000 1 298 1096 28 VAL CA C 63.605 0.044 1 299 1096 28 VAL CB C 32.230 0.018 1 300 1096 28 VAL CG1 C 21.761 0.027 1 301 1096 28 VAL CG2 C 23.834 0.037 1 302 1096 28 VAL N N 127.299 0.042 1 303 1097 29 THR H H 9.736 0.009 1 304 1097 29 THR HA H 4.523 0.007 1 305 1097 29 THR HB H 4.406 0.009 1 306 1097 29 THR HG2 H 1.265 0.007 1 307 1097 29 THR C C 174.762 0.000 1 308 1097 29 THR CA C 61.404 0.074 1 309 1097 29 THR CB C 69.351 0.071 1 310 1097 29 THR CG2 C 21.177 0.029 1 311 1097 29 THR N N 120.130 0.048 1 312 1098 30 GLY H H 8.068 0.006 1 313 1098 30 GLY HA2 H 4.055 0.012 2 314 1098 30 GLY HA3 H 3.880 0.010 2 315 1098 30 GLY C C 170.163 0.000 1 316 1098 30 GLY CA C 45.316 0.073 1 317 1098 30 GLY N N 110.915 0.029 1 318 1099 31 GLU H H 8.547 0.010 1 319 1099 31 GLU HA H 4.663 0.011 1 320 1099 31 GLU HB2 H 1.871 0.009 2 321 1099 31 GLU HB3 H 1.637 0.008 2 322 1099 31 GLU HG2 H 1.535 0.017 2 323 1099 31 GLU HG3 H 1.073 0.006 2 324 1099 31 GLU C C 175.251 0.000 1 325 1099 31 GLU CA C 55.483 0.053 1 326 1099 31 GLU CB C 32.349 0.039 1 327 1099 31 GLU CG C 34.290 0.036 1 328 1099 31 GLU N N 116.278 0.045 1 329 1100 32 GLU H H 8.964 0.009 1 330 1100 32 GLU HA H 4.365 0.009 1 331 1100 32 GLU HB2 H 2.155 0.013 2 332 1100 32 GLU HB3 H 1.890 0.008 2 333 1100 32 GLU HG2 H 2.049 0.005 2 334 1100 32 GLU HG3 H 1.883 0.003 2 335 1100 32 GLU C C 176.125 0.000 1 336 1100 32 GLU CA C 58.896 0.058 1 337 1100 32 GLU CB C 30.824 0.036 1 338 1100 32 GLU CG C 37.803 0.038 1 339 1100 32 GLU N N 126.595 0.065 1 340 1101 33 ASP H H 9.075 0.006 1 341 1101 33 ASP HA H 4.477 0.008 1 342 1101 33 ASP HB2 H 3.200 0.014 2 343 1101 33 ASP HB3 H 3.137 0.024 2 344 1101 33 ASP C C 174.934 0.000 1 345 1101 33 ASP CA C 53.850 0.075 1 346 1101 33 ASP CB C 39.907 0.093 1 347 1101 33 ASP N N 119.226 0.037 1 348 1102 34 GLN H H 8.272 0.010 1 349 1102 34 GLN HA H 4.446 0.003 1 350 1102 34 GLN HB2 H 2.164 0.011 2 351 1102 34 GLN HB3 H 2.121 0.017 2 352 1102 34 GLN HG2 H 2.459 0.011 2 353 1102 34 GLN C C 176.731 0.000 1 354 1102 34 GLN CA C 57.976 0.089 1 355 1102 34 GLN CB C 28.752 0.044 1 356 1102 34 GLN CG C 34.256 0.056 1 357 1102 34 GLN N N 111.481 0.049 1 358 1103 35 GLU H H 8.584 0.008 1 359 1103 35 GLU HA H 4.111 0.015 1 360 1103 35 GLU HB2 H 2.216 0.010 2 361 1103 35 GLU HB3 H 1.813 0.014 2 362 1103 35 GLU HG2 H 2.174 0.014 2 363 1103 35 GLU HG3 H 2.091 0.011 2 364 1103 35 GLU C C 176.391 0.000 1 365 1103 35 GLU CA C 56.556 0.060 1 366 1103 35 GLU CB C 32.023 0.058 1 367 1103 35 GLU CG C 37.042 0.043 1 368 1103 35 GLU N N 116.210 0.054 1 369 1104 36 TRP H H 8.165 0.008 1 370 1104 36 TRP HA H 4.957 0.017 1 371 1104 36 TRP HB2 H 2.916 0.005 2 372 1104 36 TRP HB3 H 2.688 0.010 2 373 1104 36 TRP HD1 H 7.527 0.040 1 374 1104 36 TRP HE1 H 9.069 0.003 1 375 1104 36 TRP HE3 H 7.092 0.009 1 376 1104 36 TRP HH2 H 7.138 0.014 1 377 1104 36 TRP HZ2 H 7.551 0.008 1 378 1104 36 TRP HZ3 H 6.638 0.027 1 379 1104 36 TRP C C 174.450 0.000 1 380 1104 36 TRP CA C 56.540 0.037 1 381 1104 36 TRP CB C 30.905 0.002 1 382 1104 36 TRP CD1 C 127.908 0.078 1 383 1104 36 TRP CE3 C 120.360 0.083 1 384 1104 36 TRP CH2 C 124.841 0.066 1 385 1104 36 TRP CZ2 C 114.325 0.038 1 386 1104 36 TRP CZ3 C 120.095 0.038 1 387 1104 36 TRP N N 123.895 0.034 1 388 1104 36 TRP NE1 N 127.838 0.033 1 389 1105 37 TRP H H 8.461 0.006 1 390 1105 37 TRP HA H 5.270 0.014 1 391 1105 37 TRP HB2 H 3.178 0.014 2 392 1105 37 TRP HB3 H 2.176 0.008 2 393 1105 37 TRP HD1 H 7.424 0.008 1 394 1105 37 TRP HE1 H 9.366 0.002 1 395 1105 37 TRP HE3 H 7.376 0.014 1 396 1105 37 TRP HH2 H 7.098 0.004 1 397 1105 37 TRP HZ2 H 7.381 0.068 1 398 1105 37 TRP HZ3 H 6.794 0.005 1 399 1105 37 TRP C C 171.938 0.000 1 400 1105 37 TRP CA C 52.670 0.093 1 401 1105 37 TRP CB C 33.831 0.014 1 402 1105 37 TRP CD1 C 123.789 0.049 1 403 1105 37 TRP CE3 C 120.008 0.034 1 404 1105 37 TRP CH2 C 124.310 0.051 1 405 1105 37 TRP CZ2 C 115.162 0.059 1 406 1105 37 TRP CZ3 C 119.878 0.105 1 407 1105 37 TRP N N 126.191 0.036 1 408 1105 37 TRP NE1 N 127.619 0.023 1 409 1106 38 ILE H H 8.310 0.007 1 410 1106 38 ILE HA H 4.782 0.009 1 411 1106 38 ILE HB H 1.089 0.005 1 412 1106 38 ILE HD1 H 0.665 0.010 1 413 1106 38 ILE HG12 H 1.224 0.018 2 414 1106 38 ILE HG13 H 0.925 0.019 2 415 1106 38 ILE HG2 H 0.797 0.013 1 416 1106 38 ILE C C 175.966 0.000 1 417 1106 38 ILE CA C 60.661 0.060 1 418 1106 38 ILE CB C 41.532 0.031 1 419 1106 38 ILE CD1 C 14.121 0.046 1 420 1106 38 ILE CG2 C 17.710 0.009 1 421 1106 38 ILE N N 118.586 0.049 1 422 1107 39 GLY H H 8.870 0.006 1 423 1107 39 GLY HA2 H 4.796 0.010 2 424 1107 39 GLY HA3 H 4.546 0.015 2 425 1107 39 GLY C C 170.561 0.000 1 426 1107 39 GLY CA C 47.380 0.041 1 427 1107 39 GLY N N 113.060 0.049 1 428 1108 40 HIS H H 8.321 0.005 1 429 1108 40 HIS HA H 5.851 0.011 1 430 1108 40 HIS HB2 H 3.296 0.010 2 431 1108 40 HIS HB3 H 2.976 0.020 2 432 1108 40 HIS HD2 H 6.766 0.007 1 433 1108 40 HIS C C 173.168 0.000 1 434 1108 40 HIS CA C 53.268 0.054 1 435 1108 40 HIS CB C 33.757 0.082 1 436 1108 40 HIS CD2 C 124.747 0.087 1 437 1108 40 HIS N N 113.373 0.063 1 438 1109 41 ILE H H 8.389 0.008 1 439 1109 41 ILE HA H 4.217 0.006 1 440 1109 41 ILE HB H 2.366 0.014 1 441 1109 41 ILE HD1 H 0.516 0.006 1 442 1109 41 ILE HG12 H 1.643 0.012 2 443 1109 41 ILE HG13 H 1.248 0.020 2 444 1109 41 ILE HG2 H 0.955 0.007 1 445 1109 41 ILE C C 178.059 0.000 1 446 1109 41 ILE CA C 58.514 0.002 1 447 1109 41 ILE CB C 35.252 0.052 1 448 1109 41 ILE CD1 C 8.672 0.022 1 449 1109 41 ILE CG1 C 25.873 0.062 1 450 1109 41 ILE CG2 C 16.071 0.028 1 451 1109 41 ILE N N 122.663 0.039 1 452 1110 42 GLU H H 9.259 0.007 1 453 1110 42 GLU HA H 3.901 0.009 1 454 1110 42 GLU HB2 H 2.041 0.017 2 455 1110 42 GLU HB3 H 1.606 0.007 2 456 1110 42 GLU HG2 H 2.112 0.010 2 457 1110 42 GLU HG3 H 2.024 0.016 2 458 1110 42 GLU C C 176.745 0.000 1 459 1110 42 GLU CA C 58.865 0.070 1 460 1110 42 GLU CB C 29.745 0.136 1 461 1110 42 GLU CG C 36.743 0.048 1 462 1110 42 GLU N N 132.666 0.051 1 463 1111 43 GLY H H 9.433 0.006 1 464 1111 43 GLY HA2 H 4.389 0.008 2 465 1111 43 GLY HA3 H 3.723 0.016 2 466 1111 43 GLY C C 173.860 0.000 1 467 1111 43 GLY CA C 44.996 0.149 1 468 1111 43 GLY N N 117.827 0.055 1 469 1112 44 GLN H H 8.253 0.007 1 470 1112 44 GLN HA H 4.845 0.008 1 471 1112 44 GLN HB2 H 2.049 0.010 2 472 1112 44 GLN HB3 H 1.701 0.008 2 473 1112 44 GLN HG2 H 2.326 0.004 2 474 1112 44 GLN HG3 H 2.205 0.009 2 475 1112 44 GLN CA C 53.655 0.071 1 476 1112 44 GLN CB C 30.423 0.068 1 477 1112 44 GLN CG C 33.782 0.043 1 478 1112 44 GLN N N 119.433 0.055 1 479 1113 45 PRO HA H 3.880 0.004 1 480 1113 45 PRO HB2 H 1.612 0.007 2 481 1113 45 PRO HD2 H 3.608 0.004 2 482 1113 45 PRO HD3 H 3.293 0.006 2 483 1113 45 PRO HG2 H 1.820 0.015 2 484 1113 45 PRO HG3 H 1.769 0.007 2 485 1113 45 PRO C C 176.477 0.000 1 486 1113 45 PRO CA C 64.304 0.076 1 487 1113 45 PRO CB C 31.400 0.045 1 488 1113 45 PRO CD C 49.899 0.124 1 489 1113 45 PRO CG C 27.165 0.028 1 490 1114 46 GLU H H 9.191 0.009 1 491 1114 46 GLU HA H 4.183 0.009 1 492 1114 46 GLU HB2 H 2.067 0.024 2 493 1114 46 GLU HB3 H 1.921 0.009 2 494 1114 46 GLU HG2 H 2.327 0.010 2 495 1114 46 GLU HG3 H 2.150 0.011 2 496 1114 46 GLU C C 177.822 0.000 1 497 1114 46 GLU CA C 57.369 0.055 1 498 1114 46 GLU CB C 27.919 0.055 1 499 1114 46 GLU CG C 35.988 0.026 1 500 1114 46 GLU N N 116.928 0.039 1 501 1115 47 ARG H H 8.397 0.006 1 502 1115 47 ARG HA H 4.490 0.011 1 503 1115 47 ARG HB2 H 1.950 0.009 2 504 1115 47 ARG HB3 H 1.915 0.006 2 505 1115 47 ARG HD2 H 3.405 0.010 2 506 1115 47 ARG HD3 H 3.039 0.008 2 507 1115 47 ARG HE H 7.789 0.004 1 508 1115 47 ARG HG2 H 1.664 0.013 2 509 1115 47 ARG HG3 H 1.681 0.008 2 510 1115 47 ARG C C 172.257 0.000 1 511 1115 47 ARG CA C 55.792 0.085 1 512 1115 47 ARG CB C 29.743 0.030 1 513 1115 47 ARG CD C 44.318 0.064 1 514 1115 47 ARG CG C 26.502 0.088 1 515 1115 47 ARG N N 124.379 0.039 1 516 1115 47 ARG NE N 83.757 0.011 1 517 1116 48 LYS H H 7.830 0.008 1 518 1116 48 LYS HA H 5.576 0.007 1 519 1116 48 LYS HB2 H 1.949 0.006 2 520 1116 48 LYS HB3 H 1.775 0.006 2 521 1116 48 LYS HD2 H 1.612 0.010 2 522 1116 48 LYS HE2 H 2.930 0.013 2 523 1116 48 LYS HG2 H 1.305 0.009 2 524 1116 48 LYS C C 174.949 0.000 1 525 1116 48 LYS CA C 53.710 0.055 1 526 1116 48 LYS CB C 36.322 0.039 1 527 1116 48 LYS CD C 29.443 0.060 1 528 1116 48 LYS CE C 41.978 0.048 1 529 1116 48 LYS CG C 23.193 0.030 1 530 1116 48 LYS N N 120.344 0.062 1 531 1117 49 GLY H H 9.149 0.005 1 532 1117 49 GLY HA2 H 4.313 0.004 2 533 1117 49 GLY HA3 H 4.106 0.009 2 534 1117 49 GLY C C 171.138 0.000 1 535 1117 49 GLY CA C 45.033 0.098 1 536 1117 49 GLY N N 107.761 0.033 1 537 1118 50 VAL H H 8.751 0.006 1 538 1118 50 VAL HA H 5.332 0.011 1 539 1118 50 VAL HB H 1.830 0.007 1 540 1118 50 VAL HG1 H 0.989 0.007 1 541 1118 50 VAL HG2 H 0.882 0.010 1 542 1118 50 VAL C C 178.209 0.000 1 543 1118 50 VAL CA C 61.255 0.037 1 544 1118 50 VAL CB C 33.473 0.041 1 545 1118 50 VAL CG1 C 22.469 0.013 1 546 1118 50 VAL CG2 C 22.130 0.028 1 547 1118 50 VAL N N 118.762 0.054 1 548 1119 51 PHE H H 9.859 0.007 1 549 1119 51 PHE HA H 5.692 0.009 1 550 1119 51 PHE HD1 H 6.879 0.011 3 551 1119 51 PHE HD2 H 6.879 0.011 3 552 1119 51 PHE HE1 H 7.276 0.008 3 553 1119 51 PHE HE2 H 7.276 0.008 3 554 1119 51 PHE HZ H 6.796 0.004 1 555 1119 51 PHE CA C 55.223 0.039 1 556 1119 51 PHE CB C 41.197 0.000 1 557 1119 51 PHE N N 125.730 0.054 1 558 1120 52 PRO HA H 3.819 0.008 1 559 1120 52 PRO HB2 H 1.495 0.011 2 560 1120 52 PRO HB3 H 0.729 0.008 2 561 1120 52 PRO HD2 H 3.933 0.009 2 562 1120 52 PRO HD3 H 3.523 0.010 2 563 1120 52 PRO HG2 H 1.162 0.008 2 564 1120 52 PRO HG3 H 0.859 0.007 2 565 1120 52 PRO C C 177.959 0.000 1 566 1120 52 PRO CA C 60.938 0.052 1 567 1120 52 PRO CB C 29.768 0.068 1 568 1120 52 PRO CD C 50.828 0.065 1 569 1120 52 PRO CG C 26.638 0.033 1 570 1121 53 VAL H H 7.799 0.007 1 571 1121 53 VAL HA H 2.997 0.007 1 572 1121 53 VAL HB H 1.058 0.009 1 573 1121 53 VAL HG1 H -0.041 0.009 1 574 1121 53 VAL HG2 H -0.663 0.009 1 575 1121 53 VAL C C 177.357 0.000 1 576 1121 53 VAL CA C 64.845 0.057 1 577 1121 53 VAL CB C 31.467 0.043 1 578 1121 53 VAL CG1 C 20.166 0.020 1 579 1121 53 VAL CG2 C 20.723 0.024 1 580 1121 53 VAL N N 127.475 0.038 1 581 1122 54 SER H H 8.651 0.007 1 582 1122 54 SER HA H 4.182 0.006 1 583 1122 54 SER HB2 H 4.058 0.012 2 584 1122 54 SER HB3 H 3.830 0.011 2 585 1122 54 SER C C 175.318 0.000 1 586 1122 54 SER CA C 59.350 0.101 1 587 1122 54 SER CB C 63.087 0.106 1 588 1122 54 SER N N 113.844 0.042 1 589 1123 55 PHE H H 7.939 0.006 1 590 1123 55 PHE HA H 4.795 0.010 1 591 1123 55 PHE HB2 H 3.780 0.011 2 592 1123 55 PHE HB3 H 3.522 0.018 2 593 1123 55 PHE HD1 H 7.398 0.006 3 594 1123 55 PHE HD2 H 7.398 0.006 3 595 1123 55 PHE HE1 H 7.113 0.010 3 596 1123 55 PHE HE2 H 7.113 0.010 3 597 1123 55 PHE HZ H 7.123 0.011 1 598 1123 55 PHE C C 175.276 0.000 1 599 1123 55 PHE CA C 57.724 0.032 1 600 1123 55 PHE CB C 38.835 0.014 1 601 1123 55 PHE CD1 C 131.005 0.098 3 602 1123 55 PHE CD2 C 131.005 0.098 3 603 1123 55 PHE CE1 C 131.410 0.108 3 604 1123 55 PHE CE2 C 131.410 0.108 3 605 1123 55 PHE N N 121.145 0.053 1 606 1124 56 VAL H H 7.830 0.007 1 607 1124 56 VAL HA H 5.302 0.008 1 608 1124 56 VAL HB H 1.726 0.007 1 609 1124 56 VAL HG1 H 0.502 0.009 1 610 1124 56 VAL HG2 H 0.848 0.014 1 611 1124 56 VAL C C 173.422 0.000 1 612 1124 56 VAL CA C 58.651 0.076 1 613 1124 56 VAL CB C 35.678 0.044 1 614 1124 56 VAL CG1 C 20.576 0.016 1 615 1124 56 VAL CG2 C 17.748 0.022 1 616 1124 56 VAL N N 111.306 0.031 1 617 1125 57 HIS H H 9.053 0.008 1 618 1125 57 HIS HA H 4.986 0.013 1 619 1125 57 HIS HB2 H 2.859 0.022 2 620 1125 57 HIS HB3 H 2.824 0.007 2 621 1125 57 HIS HD2 H 6.791 0.021 1 622 1125 57 HIS C C 174.702 0.000 1 623 1125 57 HIS CA C 53.197 0.027 1 624 1125 57 HIS CB C 32.983 0.109 1 625 1125 57 HIS CD2 C 120.054 0.060 1 626 1125 57 HIS N N 117.638 0.078 1 627 1126 58 ILE H H 8.881 0.010 1 628 1126 58 ILE HA H 3.920 0.009 1 629 1126 58 ILE HB H 1.761 0.010 1 630 1126 58 ILE HD1 H 0.975 0.008 1 631 1126 58 ILE HG12 H 1.668 0.009 2 632 1126 58 ILE HG13 H 1.215 0.011 2 633 1126 58 ILE HG2 H 0.919 0.003 1 634 1126 58 ILE C C 175.519 0.000 1 635 1126 58 ILE CA C 62.729 0.078 1 636 1126 58 ILE CB C 38.066 0.089 1 637 1126 58 ILE CD1 C 13.371 0.026 1 638 1126 58 ILE CG1 C 28.558 0.037 1 639 1126 58 ILE CG2 C 17.671 0.029 1 640 1126 58 ILE N N 126.154 0.032 1 641 1127 59 LEU H H 8.209 0.009 1 642 1127 59 LEU HA H 4.523 0.006 1 643 1127 59 LEU HB2 H 1.548 0.003 2 644 1127 59 LEU HB3 H 1.407 0.014 2 645 1127 59 LEU HD1 H 0.738 0.008 1 646 1127 59 LEU HD2 H 0.811 0.008 1 647 1127 59 LEU HG H 0.956 0.002 1 648 1127 59 LEU C C 176.911 0.000 1 649 1127 59 LEU CA C 54.179 0.043 1 650 1127 59 LEU CB C 42.293 0.052 1 651 1127 59 LEU CD1 C 25.702 0.038 1 652 1127 59 LEU N N 128.725 0.049 1 653 1128 60 SER H H 8.645 0.010 1 654 1128 60 SER HA H 4.520 0.004 1 655 1128 60 SER HB2 H 3.902 0.016 2 656 1128 60 SER HB3 H 3.817 0.016 2 657 1128 60 SER C C 174.409 0.000 1 658 1128 60 SER CA C 57.818 0.055 1 659 1128 60 SER CB C 64.068 0.082 1 660 1128 60 SER N N 118.095 0.045 1 661 1129 61 ASP H H 8.619 0.011 1 662 1129 61 ASP HA H 4.607 0.012 1 663 1129 61 ASP HB2 H 2.720 0.019 2 664 1129 61 ASP HB3 H 2.656 0.006 2 665 1129 61 ASP C C 176.986 0.000 1 666 1129 61 ASP CA C 54.459 0.012 1 667 1129 61 ASP CB C 40.987 0.019 1 668 1129 61 ASP N N 122.866 0.033 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HBHA(CO)NH' '3D MQ-HCCH-TOCSY' '3D HCCH-TOCSY' '3D 15N-edited NOESY' '3D aliphatic 13C-edited NOESY' '3D aromatic 13C-edited NOESY' '2D 1H-13C HSQC' '2D 1H-13C CT-HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'APC SAMP1' _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 1578 1 CYS HA H 4.265 0.010 1 2 1578 1 CYS HB2 H 2.555 0.010 2 3 1578 1 CYS HB3 H 2.526 0.004 2 4 1578 1 CYS C C 173.392 0.000 1 5 1578 1 CYS CA C 57.694 0.085 1 6 1578 1 CYS CB C 28.175 0.073 1 7 1578 1 CYS N N 122.537 0.019 1 8 1579 2 ILE H H 8.360 0.008 1 9 1579 2 ILE HA H 3.994 0.007 1 10 1579 2 ILE HB H 1.717 0.011 1 11 1579 2 ILE HD1 H 0.794 0.008 1 12 1579 2 ILE HG12 H 1.425 0.010 2 13 1579 2 ILE HG13 H 1.074 0.012 2 14 1579 2 ILE HG2 H 0.784 0.003 1 15 1579 2 ILE C C 176.008 0.000 1 16 1579 2 ILE CA C 60.956 0.078 1 17 1579 2 ILE CB C 38.462 0.051 1 18 1579 2 ILE CD1 C 12.749 0.028 1 19 1579 2 ILE CG1 C 27.335 0.064 1 20 1579 2 ILE CG2 C 17.299 0.039 1 21 1579 2 ILE N N 124.996 0.033 1 22 1580 3 ILE H H 8.523 0.009 1 23 1580 3 ILE HA H 4.154 0.006 1 24 1580 3 ILE HB H 1.810 0.008 1 25 1580 3 ILE HD1 H 0.732 0.014 1 26 1580 3 ILE HG12 H 1.418 0.008 2 27 1580 3 ILE HG13 H 1.062 0.010 2 28 1580 3 ILE HG2 H 0.814 0.010 1 29 1580 3 ILE C C 176.126 0.000 1 30 1580 3 ILE CA C 60.724 0.089 1 31 1580 3 ILE CB C 38.440 0.046 1 32 1580 3 ILE CD1 C 12.626 0.037 1 33 1580 3 ILE CG1 C 27.150 0.061 1 34 1580 3 ILE CG2 C 17.595 0.043 1 35 1580 3 ILE N N 127.292 0.046 1 36 1581 4 SER H H 8.521 0.008 1 37 1581 4 SER HA H 4.461 0.008 1 38 1581 4 SER HB2 H 3.789 0.011 2 39 1581 4 SER HB3 H 3.773 0.000 2 40 1581 4 SER C C 173.862 0.000 1 41 1581 4 SER CA C 57.861 0.125 1 42 1581 4 SER CB C 64.002 0.088 1 43 1581 4 SER N N 121.329 0.044 1 44 1582 5 ALA H H 8.208 0.011 1 45 1582 5 ALA HA H 4.236 0.010 1 46 1582 5 ALA HB H 1.235 0.010 1 47 1582 5 ALA C C 176.385 0.000 1 48 1582 5 ALA CA C 51.936 0.075 1 49 1582 5 ALA CB C 19.404 0.106 1 50 1582 5 ALA N N 125.929 0.054 1 51 1583 6 MET H H 8.342 0.007 1 52 1583 6 MET HA H 3.396 0.008 1 53 1583 6 MET HB2 H 2.268 0.005 2 54 1583 6 MET HB3 H 1.637 0.012 2 55 1583 6 MET HE H 2.016 0.007 1 56 1583 6 MET HG2 H 1.649 0.005 2 57 1583 6 MET HG3 H 1.551 0.012 2 58 1583 6 MET CA C 53.414 0.052 1 59 1583 6 MET CB C 30.328 0.053 1 60 1583 6 MET CE C 16.599 0.062 1 61 1583 6 MET CG C 32.845 0.016 1 62 1583 6 MET N N 122.308 0.059 1 63 1584 7 PRO HA H 4.251 0.008 1 64 1584 7 PRO HB2 H 1.736 0.007 2 65 1584 7 PRO HB3 H 1.458 0.010 2 66 1584 7 PRO HD2 H 3.011 0.008 2 67 1584 7 PRO HD3 H 2.344 0.010 2 68 1584 7 PRO HG2 H 1.328 0.009 2 69 1584 7 PRO HG3 H 1.204 0.008 2 70 1584 7 PRO C C 175.476 0.000 1 71 1584 7 PRO CA C 62.033 0.055 1 72 1584 7 PRO CB C 31.897 0.040 1 73 1584 7 PRO CD C 50.396 0.513 1 74 1584 7 PRO CG C 26.204 0.075 1 75 1585 8 THR H H 8.305 0.007 1 76 1585 8 THR HA H 4.233 0.003 1 77 1585 8 THR HB H 3.927 0.010 1 78 1585 8 THR HG2 H 1.151 0.008 1 79 1585 8 THR C C 174.959 0.000 1 80 1585 8 THR CA C 61.660 0.077 1 81 1585 8 THR CB C 70.144 0.084 1 82 1585 8 THR CG2 C 21.433 0.074 1 83 1585 8 THR N N 114.363 0.045 1 84 1586 9 LYS H H 9.075 0.006 1 85 1586 9 LYS HA H 4.157 0.015 1 86 1586 9 LYS HB2 H 1.931 0.009 2 87 1586 9 LYS HB3 H 1.761 0.008 2 88 1586 9 LYS HD2 H 1.793 0.012 2 89 1586 9 LYS HD3 H 1.715 0.008 2 90 1586 9 LYS HE2 H 2.943 0.009 2 91 1586 9 LYS HE3 H 2.509 0.009 2 92 1586 9 LYS HG2 H 1.429 0.007 2 93 1586 9 LYS HG3 H 1.002 0.009 2 94 1586 9 LYS C C 176.770 0.000 1 95 1586 9 LYS CA C 56.931 0.092 1 96 1586 9 LYS CB C 33.770 0.054 1 97 1586 9 LYS CD C 29.898 0.041 1 98 1586 9 LYS CE C 41.894 0.035 1 99 1586 9 LYS CG C 26.309 0.030 1 100 1586 9 LYS N N 127.610 0.046 1 101 1587 10 SER H H 8.910 0.007 1 102 1587 10 SER HA H 4.504 0.009 1 103 1587 10 SER HB2 H 3.940 0.011 2 104 1587 10 SER C C 174.635 0.000 1 105 1587 10 SER CA C 57.877 0.059 1 106 1587 10 SER CB C 64.061 0.068 1 107 1587 10 SER N N 121.001 0.043 1 108 1588 11 SER H H 8.754 0.009 1 109 1588 11 SER HA H 4.299 0.010 1 110 1588 11 SER HB2 H 3.796 0.015 2 111 1588 11 SER HB3 H 3.746 0.002 2 112 1588 11 SER C C 175.069 0.000 1 113 1588 11 SER CA C 58.989 0.124 1 114 1588 11 SER CB C 63.461 0.062 1 115 1588 11 SER N N 117.856 0.053 1 116 1589 12 ARG H H 8.634 0.008 1 117 1589 12 ARG HA H 4.060 0.010 1 118 1589 12 ARG HB2 H 1.361 0.018 2 119 1589 12 ARG HB3 H 1.020 0.017 2 120 1589 12 ARG HD2 H 1.534 0.016 2 121 1589 12 ARG HD3 H 0.468 0.017 2 122 1589 12 ARG HE H 7.799 0.003 1 123 1589 12 ARG HG2 H 0.581 0.020 2 124 1589 12 ARG HG3 H -0.057 0.011 2 125 1589 12 ARG HH11 H 9.647 0.011 2 126 1589 12 ARG HH12 H 6.420 0.000 2 127 1589 12 ARG HH21 H 9.663 0.000 2 128 1589 12 ARG HH22 H 6.420 0.000 2 129 1589 12 ARG C C 177.082 0.000 1 130 1589 12 ARG CA C 54.903 0.093 1 131 1589 12 ARG CB C 30.190 0.066 1 132 1589 12 ARG CD C 40.634 0.021 1 133 1589 12 ARG CG C 24.437 0.046 1 134 1589 12 ARG N N 125.800 0.043 1 135 1589 12 ARG NE N 82.181 0.016 1 136 1589 12 ARG NH1 N 76.808 1.481 1 137 1589 12 ARG NH2 N 75.327 0.002 1 138 1590 13 LYS H H 9.040 0.005 1 139 1590 13 LYS HA H 4.025 0.008 1 140 1590 13 LYS HB2 H 1.726 0.008 2 141 1590 13 LYS HD2 H 1.640 0.021 2 142 1590 13 LYS HE2 H 2.933 0.012 2 143 1590 13 LYS HG2 H 1.386 0.014 2 144 1590 13 LYS HG3 H 1.350 0.000 2 145 1590 13 LYS C C 176.900 0.000 1 146 1590 13 LYS CA C 56.837 0.098 1 147 1590 13 LYS CB C 32.593 0.107 1 148 1590 13 LYS CD C 28.820 0.000 1 149 1590 13 LYS CE C 41.704 0.000 1 150 1590 13 LYS CG C 24.715 0.043 1 151 1590 13 LYS N N 124.313 0.046 1 152 1591 14 ALA H H 8.581 0.007 1 153 1591 14 ALA HA H 4.172 0.007 1 154 1591 14 ALA HB H 1.248 0.006 1 155 1591 14 ALA C C 177.553 0.000 1 156 1591 14 ALA CA C 52.340 0.045 1 157 1591 14 ALA CB C 18.842 0.051 1 158 1591 14 ALA N N 123.601 0.044 1 159 1592 15 LYS H H 7.892 0.009 1 160 1592 15 LYS HA H 4.147 0.005 1 161 1592 15 LYS HB2 H 1.667 0.013 2 162 1592 15 LYS HB3 H 1.562 0.006 2 163 1592 15 LYS HD2 H 1.496 0.006 2 164 1592 15 LYS HE2 H 2.820 0.002 2 165 1592 15 LYS HG2 H 1.281 0.008 2 166 1592 15 LYS HG3 H 1.235 0.013 2 167 1592 15 LYS C C 176.389 0.000 1 168 1592 15 LYS CA C 55.592 0.031 1 169 1592 15 LYS CB C 32.761 0.058 1 170 1592 15 LYS CD C 28.601 0.034 1 171 1592 15 LYS CE C 41.691 0.030 1 172 1592 15 LYS CG C 24.496 0.006 1 173 1592 15 LYS N N 120.342 0.054 1 174 1593 16 LYS H H 8.402 0.008 1 175 1593 16 LYS HA H 4.482 0.005 1 176 1593 16 LYS HB2 H 1.732 0.004 2 177 1593 16 LYS HB3 H 1.632 0.007 2 178 1593 16 LYS HD2 H 1.605 0.000 2 179 1593 16 LYS HE2 H 2.891 0.000 2 180 1593 16 LYS HG2 H 1.405 0.003 2 181 1593 16 LYS HG3 H 1.365 0.011 2 182 1593 16 LYS CA C 54.121 0.053 1 183 1593 16 LYS CB C 32.173 0.072 1 184 1593 16 LYS CD C 28.883 0.000 1 185 1593 16 LYS CG C 24.522 0.027 1 186 1593 16 LYS N N 125.078 0.048 1 187 1594 17 PRO HA H 4.309 0.002 1 188 1594 17 PRO HB2 H 2.227 0.008 2 189 1594 17 PRO HB3 H 1.810 0.011 2 190 1594 17 PRO HD2 H 3.751 0.006 2 191 1594 17 PRO HD3 H 3.550 0.054 2 192 1594 17 PRO HG2 H 1.928 0.001 2 193 1594 17 PRO C C 176.510 0.000 1 194 1594 17 PRO CA C 62.835 0.051 1 195 1594 17 PRO CB C 32.029 0.031 1 196 1594 17 PRO CD C 50.525 0.015 1 197 1594 17 PRO CG C 27.245 0.004 1 198 1595 18 ALA H H 8.554 0.013 1 199 1595 18 ALA HA H 4.174 0.000 1 200 1595 18 ALA HB H 1.317 0.016 1 201 1595 18 ALA C C 177.752 0.000 1 202 1595 18 ALA CA C 52.375 0.022 1 203 1595 18 ALA CB C 19.049 0.010 1 204 1595 18 ALA N N 124.800 0.032 1 205 1596 19 GLN H H 8.518 0.009 1 206 1596 19 GLN HA H 4.260 0.005 1 207 1596 19 GLN HB2 H 2.005 0.015 2 208 1596 19 GLN HB3 H 1.916 0.007 2 209 1596 19 GLN HG2 H 2.288 0.010 2 210 1596 19 GLN HG3 H 2.214 0.000 2 211 1596 19 GLN C C 175.965 0.000 1 212 1596 19 GLN CA C 55.557 0.059 1 213 1596 19 GLN CB C 29.398 0.062 1 214 1596 19 GLN CG C 33.516 0.041 1 215 1596 19 GLN N N 120.579 0.043 1 stop_ save_