data_16824 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the GTPase Binding Domain of WASP in Complex with EspFU, an EHEC Effector ; _BMRB_accession_number 16824 _BMRB_flat_file_name bmr16824.str _Entry_type original _Submission_date 2010-04-01 _Accession_date 2010-04-01 _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 Cheng Hui-Chun . . 2 Skehan Brian M. . 3 Campellone Kenneth G. . 4 Leong John M. . 5 Rosen Michael K. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 620 "13C chemical shifts" 444 "15N chemical shifts" 111 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-03 update BMRB 'edit assembly name' 2010-05-05 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural Mechanism of WASP Activation by the Enterohaemorrhagic E. coli Effector EspFU' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18650809 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cheng Hui-Chun . . 2 Skehan Brian M. . 3 Campellone Kenneth G. . 4 Leong John M. . 5 Rosen Michael K. . stop_ _Journal_abbreviation Nature _Journal_volume 454 _Journal_issue 7207 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1009 _Page_last 1013 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'WASP/EspFU complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label GBD $GBD R33 $R33 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_GBD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common GBD _Molecular_mass 8128.980 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 72 _Mol_residue_sequence ; GHMSGFKHVSHVGWDPQNGF DVNNLDPDLRSLFSRAGISE AQLTDAETSKLIYDFIEDQG GLEAVRQEMRRQ ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 HIS 3 MET 4 SER 5 GLY 6 PHE 7 LYS 8 HIS 9 VAL 10 SER 11 HIS 12 VAL 13 GLY 14 TRP 15 ASP 16 PRO 17 GLN 18 ASN 19 GLY 20 PHE 21 ASP 22 VAL 23 ASN 24 ASN 25 LEU 26 ASP 27 PRO 28 ASP 29 LEU 30 ARG 31 SER 32 LEU 33 PHE 34 SER 35 ARG 36 ALA 37 GLY 38 ILE 39 SER 40 GLU 41 ALA 42 GLN 43 LEU 44 THR 45 ASP 46 ALA 47 GLU 48 THR 49 SER 50 LYS 51 LEU 52 ILE 53 TYR 54 ASP 55 PHE 56 ILE 57 GLU 58 ASP 59 GLN 60 GLY 61 GLY 62 LEU 63 GLU 64 ALA 65 VAL 66 ARG 67 GLN 68 GLU 69 MET 70 ARG 71 ARG 72 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-15 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1EJ5 "Solution Structure Of The Autoinhibited Conformation Of Wasp" 95.83 107 100.00 100.00 1.67e-42 PDB 1T84 "Solution Structure Of The Wiskott-Aldrich Syndrome Protein (Wasp) Autoinhibited Core Domain Complexed With (S)- Wiskostatin, A " 95.83 107 100.00 100.00 1.67e-42 PDB 2K42 "Solution Structure Of The Gtpase Binding Domain Of Wasp In Complex With Espfu, An Ehec Effector" 100.00 72 100.00 100.00 3.39e-45 DBJ BAJ20379 "Wiskott-Aldrich syndrome [synthetic construct]" 100.00 502 97.22 97.22 6.56e-41 GB AAA62663 "Wiskott-Aldrich syndrome protein [Homo sapiens]" 100.00 502 97.22 97.22 6.56e-41 GB AAA85515 "Wiscott-Aldrich Syndrome protein homolog [Mus musculus]" 100.00 520 97.22 97.22 9.54e-41 GB AAC50140 "WAS [Homo sapiens]" 100.00 502 97.22 97.22 6.56e-41 GB AAC52556 "Wiskott-Aldrich Syndrome Protein [Mus musculus]" 100.00 520 97.22 97.22 1.02e-40 GB AAC99855 "Wiskott-Aldrich syndrome protein (WASP) [Mus musculus]" 100.00 520 97.22 97.22 1.02e-40 PRF 2112369A "Wiskott-Aldrich syndrome gene" 100.00 502 97.22 97.22 6.56e-41 PRF 2122283A "Wiskott-Aldrich syndrome protein" 100.00 520 97.22 97.22 1.02e-40 REF NP_000368 "wiskott-Aldrich syndrome protein [Homo sapiens]" 100.00 502 97.22 97.22 6.56e-41 REF NP_001101718 "wiskott-Aldrich syndrome protein [Rattus norvegicus]" 100.00 355 97.22 97.22 2.32e-40 REF NP_033541 "wiskott-Aldrich syndrome protein homolog [Mus musculus]" 100.00 520 97.22 97.22 1.02e-40 REF XP_002831654 "PREDICTED: wiskott-Aldrich syndrome protein-like, partial [Pongo abelii]" 90.28 260 100.00 100.00 4.65e-39 REF XP_003276872 "PREDICTED: wiskott-Aldrich syndrome protein [Nomascus leucogenys]" 100.00 502 97.22 97.22 6.30e-41 SP P42768 "RecName: Full=Wiskott-Aldrich syndrome protein; Short=WASp" 100.00 502 97.22 97.22 6.56e-41 SP P70315 "RecName: Full=Wiskott-Aldrich syndrome protein homolog; Short=WASp" 100.00 520 97.22 97.22 1.02e-40 stop_ save_ save_R33 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common R33 _Molecular_mass 4070.712 _Mol_thiol_state 'not present' _Details . _Residue_count 36 _Mol_residue_sequence ; GHMLPDVAQRLMQHLAEHGI QPARNMAEHIPPAPNW ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 73 GLY 2 74 HIS 3 75 MET 4 76 LEU 5 77 PRO 6 78 ASP 7 79 VAL 8 80 ALA 9 81 GLN 10 82 ARG 11 83 LEU 12 84 MET 13 85 GLN 14 86 HIS 15 87 LEU 16 88 ALA 17 89 GLU 18 90 HIS 19 91 GLY 20 92 ILE 21 93 GLN 22 94 PRO 23 95 ALA 24 96 ARG 25 97 ASN 26 98 MET 27 99 ALA 28 100 GLU 29 101 HIS 30 102 ILE 31 103 PRO 32 104 PRO 33 105 ALA 34 106 PRO 35 107 ASN 36 108 TRP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 18165 entity_3 91.67 48 100.00 100.00 6.04e-14 PDB 2K42 "Solution Structure Of The Gtpase Binding Domain Of Wasp In Complex With Espfu, An Ehec Effector" 100.00 36 100.00 100.00 2.13e-16 PDB 2KXC "1h, 13c, And 15n Chemical Shift Assignments For Irtks-Sh3 And Espfu- R47 Complex" 91.67 48 100.00 100.00 6.04e-14 PDB 2LNH "Enterohaemorrhagic E. Coli (Ehec) Exploits A Tryptophan Switch To Hijack Host F-Actin Assembly" 91.67 48 100.00 100.00 6.04e-14 GB EHU63438 "tir-cytoskeleton coupling protein, partial [Escherichia coli DEC3A]" 91.67 79 100.00 100.00 7.06e-14 GB EHV07820 "espF-like protein [Escherichia coli DEC4D]" 52.78 49 100.00 100.00 3.36e-03 GB EIN75194 "type III secreted effector protein, partial [Escherichia coli PA10]" 77.78 87 100.00 100.00 1.59e-08 GB EIN98845 "tir-cytoskeleton coupling protein, partial [Escherichia coli PA24]" 77.78 87 100.00 100.00 1.59e-08 GB EIN98874 "tir-cytoskeleton coupling protein, partial [Escherichia coli PA25]" 77.78 87 100.00 100.00 1.59e-08 REF WP_000807599 "hypothetical protein, partial [Escherichia coli]" 77.78 202 100.00 100.00 1.16e-07 REF WP_001451998 "type III secreted effector protein, partial [Escherichia coli]" 77.78 87 100.00 100.00 1.59e-08 REF WP_001457107 "tir-cytoskeleton coupling protein, partial [Escherichia coli]" 77.78 86 100.00 100.00 1.36e-08 REF WP_001473124 "espF repeat family protein, partial [Escherichia coli]" 77.78 83 100.00 100.00 1.41e-08 REF WP_032163511 "hypothetical protein, partial [Escherichia coli]" 77.78 115 100.00 100.00 6.02e-08 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $GBD Human 9606 Eukaryota Metazoa Homo sapiens $R33 'Escherichia coli O157:H7' 83334 Bacteria . Escherichia coli 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 $GBD 'recombinant technology' . Escherichia coli 'BL21 (DE3)' pGEX $R33 'recombinant technology' . Escherichia coli 'BL21 (DE3)' pGEX stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '50 mM sodium phosphate pH 6.8, 100 mM NaCl, 1 mM DTT, and 1 mM EDTA' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $assembly . mM 1 1.5 '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 50 mM . . 'natural abundance' NaCl 100 mM . . 'natural abundance' DTT 1 mM . . 'natural abundance' EDTA 1 mM . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '50 mM sodium phosphate pH 6.8, 100 mM NaCl, 1 mM DTT, and 1 mM EDTA' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $assembly . mM 1 1.5 '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 50 mM . . 'natural abundance' NaCl 100 mM . . 'natural abundance' DTT 1 mM . . 'natural abundance' EDTA 1 mM . . 'natural abundance' D2O 100 % . . 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '50 mM sodium phosphate pH 6.8, 100 mM NaCl, 1 mM DTT, and 1 mM EDTA' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $R33 1 mM 'natural abundance' $GBD 1 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 50 mM 'natural abundance' NaCl 100 mM 'natural abundance' DTT 1 mM 'natural abundance' EDTA 1 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'peak picking' 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_4D_13C-13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C-13C NOESY' _Sample_label $sample_2 save_ save_3D_13C-filtered_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-filtered NOESY' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 . pH pressure 1 . atm temperature 298.15 . 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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCACB' '3D CBCA(CO)NH' '3D HCCH-TOCSY' '3D HNCO' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name GBD _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 3 3 MET HA H 4.517 . 1 2 3 3 MET HB2 H 1.988 . 2 3 3 3 MET HB3 H 2.089 . 2 4 3 3 MET HE H 2.093 . 1 5 3 3 MET HG2 H 2.448 . 2 6 3 3 MET HG3 H 2.544 . 2 7 3 3 MET C C 176.121 . 1 8 3 3 MET CA C 55.540 . 1 9 3 3 MET CB C 32.800 . 1 10 3 3 MET CE C 16.889 . 1 11 3 3 MET CG C 32.080 . 1 12 4 4 SER H H 8.412 . 1 13 4 4 SER HA H 4.430 . 1 14 4 4 SER HB2 H 3.900 . 2 15 4 4 SER HB3 H 3.766 . 2 16 4 4 SER C C 174.917 . 1 17 4 4 SER CA C 58.761 . 1 18 4 4 SER CB C 63.742 . 1 19 4 4 SER N N 117.326 . 1 20 5 5 GLY H H 8.450 . 1 21 5 5 GLY HA2 H 3.881 . 2 22 5 5 GLY HA3 H 3.967 . 2 23 5 5 GLY C C 173.790 . 1 24 5 5 GLY CA C 45.250 . 1 25 5 5 GLY N N 110.830 . 1 26 6 6 PHE H H 8.060 . 1 27 6 6 PHE HA H 4.601 . 1 28 6 6 PHE HB2 H 3.096 . 2 29 6 6 PHE HB3 H 3.000 . 2 30 6 6 PHE HD1 H 7.202 . 3 31 6 6 PHE HD2 H 7.202 . 3 32 6 6 PHE HE1 H 7.312 . 3 33 6 6 PHE HE2 H 7.312 . 3 34 6 6 PHE C C 175.541 . 1 35 6 6 PHE CA C 57.760 . 1 36 6 6 PHE CB C 39.730 . 1 37 6 6 PHE N N 119.950 . 1 38 7 7 LYS H H 8.210 . 1 39 7 7 LYS HA H 4.269 . 1 40 7 7 LYS HB2 H 1.720 . 2 41 7 7 LYS HB3 H 1.675 . 2 42 7 7 LYS HD2 H 1.663 . 2 43 7 7 LYS HD3 H 1.650 . 2 44 7 7 LYS HE2 H 2.963 . 2 45 7 7 LYS HE3 H 3.009 . 2 46 7 7 LYS HG2 H 1.340 . 2 47 7 7 LYS HG3 H 1.312 . 2 48 7 7 LYS C C 175.712 . 1 49 7 7 LYS CA C 56.290 . 1 50 7 7 LYS CB C 33.230 . 1 51 7 7 LYS CD C 29.011 . 1 52 7 7 LYS CE C 42.163 . 1 53 7 7 LYS CG C 24.702 . 1 54 7 7 LYS N N 123.160 . 1 55 8 8 HIS H H 8.331 . 1 56 8 8 HIS HA H 4.635 . 1 57 8 8 HIS HB2 H 3.144 . 2 58 8 8 HIS HB3 H 3.066 . 2 59 8 8 HIS HD2 H 7.075 . 3 60 8 8 HIS HE1 H 7.949 . 3 61 8 8 HIS C C 175.116 . 1 62 8 8 HIS CA C 56.204 . 1 63 8 8 HIS CB C 30.762 . 1 64 8 8 HIS CD2 C 119.574 . 1 65 8 8 HIS CE1 C 137.959 . 1 66 8 8 HIS N N 121.154 . 1 67 9 9 VAL H H 8.150 . 1 68 9 9 VAL HA H 4.179 . 1 69 9 9 VAL HB H 2.090 . 1 70 9 9 VAL HG1 H 0.936 . 2 71 9 9 VAL HG2 H 0.924 . 2 72 9 9 VAL C C 175.813 . 1 73 9 9 VAL CA C 62.260 . 1 74 9 9 VAL CB C 33.040 . 1 75 9 9 VAL CG1 C 20.483 . 1 76 9 9 VAL CG2 C 21.050 . 1 77 9 9 VAL N N 122.060 . 1 78 10 10 SER H H 8.540 . 1 79 10 10 SER HA H 4.559 . 1 80 10 10 SER HB2 H 3.940 . 2 81 10 10 SER HB3 H 3.920 . 2 82 10 10 SER CA C 58.250 . 1 83 10 10 SER CB C 63.930 . 1 84 10 10 SER N N 119.490 . 1 85 11 11 HIS HA H 4.860 . 1 86 11 11 HIS HB2 H 3.305 . 2 87 11 11 HIS HB3 H 3.211 . 2 88 11 11 HIS HD2 H 7.138 . 3 89 11 11 HIS HE1 H 8.043 . 3 90 11 11 HIS C C 175.131 . 1 91 11 11 HIS CA C 56.211 . 1 92 11 11 HIS CB C 30.940 . 1 93 11 11 HIS CE1 C 137.959 . 1 94 12 12 VAL H H 8.410 . 1 95 12 12 VAL HA H 4.233 . 1 96 12 12 VAL HB H 2.412 . 1 97 12 12 VAL HG1 H 1.178 . 2 98 12 12 VAL HG2 H 1.176 . 2 99 12 12 VAL C C 175.974 . 1 100 12 12 VAL CA C 62.640 . 1 101 12 12 VAL CB C 32.850 . 1 102 12 12 VAL CG1 C 22.168 . 2 103 12 12 VAL CG2 C 21.520 . 2 104 12 12 VAL N N 120.200 . 1 105 13 13 GLY H H 8.470 . 1 106 13 13 GLY HA2 H 4.187 . 2 107 13 13 GLY HA3 H 4.027 . 2 108 13 13 GLY C C 173.007 . 1 109 13 13 GLY CA C 46.470 . 1 110 13 13 GLY N N 110.910 . 1 111 14 14 TRP H H 7.760 . 1 112 14 14 TRP HA H 4.309 . 1 113 14 14 TRP HB2 H 2.607 . 2 114 14 14 TRP HB3 H 2.353 . 2 115 14 14 TRP HD1 H 5.715 . 1 116 14 14 TRP HE1 H 9.400 . 3 117 14 14 TRP HE3 H 6.510 . 3 118 14 14 TRP HH2 H 6.910 . 1 119 14 14 TRP HZ2 H 7.180 . 3 120 14 14 TRP HZ3 H 6.540 . 3 121 14 14 TRP C C 173.437 . 1 122 14 14 TRP CA C 57.320 . 1 123 14 14 TRP CB C 31.380 . 1 124 14 14 TRP CD1 C 124.818 . 1 125 14 14 TRP CH2 C 123.200 . 1 126 14 14 TRP CZ2 C 113.000 . 3 127 14 14 TRP N N 122.550 . 1 128 14 14 TRP NE1 N 127.338 . 1 129 15 15 ASP H H 7.050 . 1 130 15 15 ASP HA H 4.206 . 1 131 15 15 ASP HB2 H 2.316 . 2 132 15 15 ASP HB3 H 2.451 . 2 133 15 15 ASP CA C 51.030 . 1 134 15 15 ASP CB C 44.430 . 1 135 15 15 ASP N N 127.420 . 1 136 16 16 PRO HA H 3.593 . 1 137 16 16 PRO HB2 H 2.122 . 2 138 16 16 PRO HB3 H 1.730 . 2 139 16 16 PRO HD2 H 3.340 . 2 140 16 16 PRO HD3 H 2.950 . 2 141 16 16 PRO HG2 H 1.780 . 2 142 16 16 PRO HG3 H 1.786 . 2 143 16 16 PRO C C 177.255 . 1 144 16 16 PRO CA C 63.667 . 1 145 16 16 PRO CB C 31.844 . 1 146 16 16 PRO CD C 50.107 . 1 147 16 16 PRO CG C 26.850 . 1 148 17 17 GLN H H 7.970 . 1 149 17 17 GLN HA H 4.235 . 1 150 17 17 GLN HB2 H 1.907 . 2 151 17 17 GLN HB3 H 1.918 . 2 152 17 17 GLN HE21 H 7.500 . 2 153 17 17 GLN HE22 H 6.780 . 2 154 17 17 GLN HG2 H 2.215 . 2 155 17 17 GLN HG3 H 2.245 . 2 156 17 17 GLN C C 176.736 . 1 157 17 17 GLN CA C 57.130 . 1 158 17 17 GLN CB C 29.690 . 1 159 17 17 GLN CG C 34.471 . 1 160 17 17 GLN N N 115.180 . 1 161 17 17 GLN NE2 N 112.200 . 1 162 18 18 ASN H H 8.470 . 1 163 18 18 ASN HA H 4.712 . 1 164 18 18 ASN HB2 H 2.727 . 2 165 18 18 ASN HB3 H 2.500 . 2 166 18 18 ASN HD21 H 7.850 . 2 167 18 18 ASN HD22 H 6.820 . 2 168 18 18 ASN C C 175.138 . 1 169 18 18 ASN CA C 53.280 . 1 170 18 18 ASN CB C 39.980 . 1 171 18 18 ASN N N 116.380 . 1 172 18 18 ASN ND2 N 115.200 . 1 173 19 19 GLY H H 7.840 . 1 174 19 19 GLY HA2 H 4.110 . 2 175 19 19 GLY HA3 H 3.581 . 2 176 19 19 GLY C C 175.631 . 1 177 19 19 GLY CA C 45.350 . 1 178 19 19 GLY N N 107.790 . 1 179 20 20 PHE H H 8.710 . 1 180 20 20 PHE HA H 4.853 . 1 181 20 20 PHE HB2 H 2.884 . 2 182 20 20 PHE HB3 H 2.936 . 2 183 20 20 PHE HD1 H 7.700 . 3 184 20 20 PHE HD2 H 7.700 . 3 185 20 20 PHE HE1 H 7.450 . 3 186 20 20 PHE HE2 H 7.450 . 3 187 20 20 PHE HZ H 7.060 . 1 188 20 20 PHE C C 175.456 . 1 189 20 20 PHE CA C 59.040 . 1 190 20 20 PHE CB C 40.330 . 1 191 20 20 PHE CD1 C 132.539 . 3 192 20 20 PHE CD2 C 132.539 . 3 193 20 20 PHE CE1 C 131.125 . 3 194 20 20 PHE CE2 C 131.125 . 3 195 20 20 PHE CZ C 128.833 . 1 196 20 20 PHE N N 120.580 . 1 197 21 21 ASP H H 8.330 . 1 198 21 21 ASP HA H 4.701 . 1 199 21 21 ASP HB2 H 2.950 . 2 200 21 21 ASP HB3 H 2.660 . 2 201 21 21 ASP C C 177.528 . 1 202 21 21 ASP CA C 52.520 . 1 203 21 21 ASP CB C 39.760 . 1 204 21 21 ASP N N 119.530 . 1 205 22 22 VAL H H 8.110 . 1 206 22 22 VAL HA H 3.761 . 1 207 22 22 VAL HB H 2.239 . 1 208 22 22 VAL HG1 H 1.036 . 2 209 22 22 VAL HG2 H 1.012 . 2 210 22 22 VAL C C 176.869 . 1 211 22 22 VAL CA C 65.150 . 1 212 22 22 VAL CB C 31.470 . 1 213 22 22 VAL CG1 C 22.318 . 2 214 22 22 VAL CG2 C 20.389 . 2 215 22 22 VAL N N 122.440 . 1 216 23 23 ASN H H 8.360 . 1 217 23 23 ASN HA H 4.647 . 1 218 23 23 ASN HB2 H 2.822 . 2 219 23 23 ASN HB3 H 2.824 . 2 220 23 23 ASN HD21 H 7.790 . 2 221 23 23 ASN HD22 H 7.010 . 2 222 23 23 ASN C C 175.608 . 1 223 23 23 ASN CA C 54.940 . 1 224 23 23 ASN CB C 38.670 . 1 225 23 23 ASN N N 117.200 . 1 226 23 23 ASN ND2 N 114.300 . 1 227 24 24 ASN H H 7.590 . 1 228 24 24 ASN HA H 5.011 . 1 229 24 24 ASN HB2 H 2.930 . 2 230 24 24 ASN HB3 H 2.392 . 2 231 24 24 ASN HD21 H 8.280 . 2 232 24 24 ASN HD22 H 6.870 . 2 233 24 24 ASN C C 173.895 . 1 234 24 24 ASN CA C 52.390 . 1 235 24 24 ASN CB C 39.850 . 1 236 24 24 ASN N N 117.390 . 1 237 24 24 ASN ND2 N 115.800 . 1 238 25 25 LEU H H 7.310 . 1 239 25 25 LEU HA H 4.405 . 1 240 25 25 LEU HB2 H 1.487 . 2 241 25 25 LEU HB3 H 1.721 . 2 242 25 25 LEU HD1 H 0.958 . 4 243 25 25 LEU HD2 H 1.019 . 4 244 25 25 LEU HG H 2.011 . 1 245 25 25 LEU C C 176.635 . 1 246 25 25 LEU CA C 54.880 . 1 247 25 25 LEU CB C 43.980 . 1 248 25 25 LEU CD1 C 25.312 . 1 249 25 25 LEU CD2 C 25.564 . 1 250 25 25 LEU CG C 26.240 . 1 251 25 25 LEU N N 121.570 . 1 252 26 26 ASP H H 8.640 . 1 253 26 26 ASP HA H 4.726 . 1 254 26 26 ASP HB2 H 2.844 . 2 255 26 26 ASP HB3 H 2.430 . 2 256 26 26 ASP CA C 52.900 . 1 257 26 26 ASP CB C 43.180 . 1 258 26 26 ASP N N 126.370 . 1 259 27 27 PRO HA H 4.177 . 1 260 27 27 PRO HB2 H 2.382 . 2 261 27 27 PRO HB3 H 1.985 . 2 262 27 27 PRO HD2 H 3.899 . 2 263 27 27 PRO HD3 H 3.774 . 2 264 27 27 PRO HG2 H 2.074 . 2 265 27 27 PRO C C 179.309 . 1 266 27 27 PRO CA C 65.530 . 1 267 27 27 PRO CB C 32.373 . 1 268 27 27 PRO CD C 51.050 . 1 269 27 27 PRO CG C 27.696 . 1 270 28 28 ASP H H 8.550 . 1 271 28 28 ASP HA H 4.566 . 1 272 28 28 ASP HB2 H 2.442 . 2 273 28 28 ASP HB3 H 2.614 . 2 274 28 28 ASP C C 178.681 . 1 275 28 28 ASP CA C 57.650 . 1 276 28 28 ASP CB C 39.930 . 1 277 28 28 ASP N N 118.620 . 1 278 29 29 LEU H H 7.660 . 1 279 29 29 LEU HA H 3.596 . 1 280 29 29 LEU HB2 H 1.684 . 2 281 29 29 LEU HB3 H 0.988 . 2 282 29 29 LEU HD1 H 0.621 . 2 283 29 29 LEU HD2 H 0.943 . 2 284 29 29 LEU HG H 1.407 . 1 285 29 29 LEU C C 177.244 . 1 286 29 29 LEU CA C 56.800 . 1 287 29 29 LEU CB C 40.280 . 1 288 29 29 LEU CD1 C 22.903 . 2 289 29 29 LEU CD2 C 25.577 . 2 290 29 29 LEU CG C 26.372 . 1 291 29 29 LEU N N 119.980 . 1 292 30 30 ARG H H 8.280 . 1 293 30 30 ARG HA H 3.733 . 1 294 30 30 ARG HB2 H 1.919 . 2 295 30 30 ARG HB3 H 1.744 . 2 296 30 30 ARG HD2 H 3.192 . 2 297 30 30 ARG HD3 H 3.304 . 2 298 30 30 ARG HG2 H 1.580 . 2 299 30 30 ARG HG3 H 1.690 . 2 300 30 30 ARG C C 179.313 . 1 301 30 30 ARG CA C 60.090 . 1 302 30 30 ARG CB C 29.750 . 1 303 30 30 ARG CD C 43.357 . 1 304 30 30 ARG CG C 27.576 . 1 305 30 30 ARG N N 117.550 . 1 306 31 31 SER H H 7.730 . 1 307 31 31 SER HA H 4.230 . 1 308 31 31 SER HB2 H 4.000 . 2 309 31 31 SER HB3 H 3.956 . 2 310 31 31 SER C C 176.073 . 1 311 31 31 SER CA C 61.300 . 1 312 31 31 SER CB C 62.590 . 1 313 31 31 SER N N 113.840 . 1 314 32 32 LEU H H 7.740 . 1 315 32 32 LEU HA H 3.916 . 1 316 32 32 LEU HB2 H 1.722 . 2 317 32 32 LEU HB3 H 1.567 . 2 318 32 32 LEU HD1 H 0.729 . 2 319 32 32 LEU HD2 H 0.900 . 2 320 32 32 LEU HG H 1.363 . 1 321 32 32 LEU C C 177.798 . 1 322 32 32 LEU CA C 58.630 . 1 323 32 32 LEU CB C 40.790 . 1 324 32 32 LEU CD1 C 25.680 . 2 325 32 32 LEU CD2 C 23.435 . 2 326 32 32 LEU CG C 27.584 . 1 327 32 32 LEU N N 123.630 . 1 328 33 33 PHE H H 8.380 . 1 329 33 33 PHE HA H 4.453 . 1 330 33 33 PHE HB2 H 3.170 . 2 331 33 33 PHE HB3 H 3.109 . 2 332 33 33 PHE HD1 H 6.776 . 3 333 33 33 PHE HD2 H 6.776 . 3 334 33 33 PHE HE1 H 6.623 . 3 335 33 33 PHE HE2 H 6.623 . 3 336 33 33 PHE HZ H 6.430 . 1 337 33 33 PHE C C 178.011 . 1 338 33 33 PHE CA C 57.410 . 1 339 33 33 PHE CB C 36.150 . 1 340 33 33 PHE CD1 C 130.000 . 3 341 33 33 PHE CD2 C 130.200 . 3 342 33 33 PHE CE1 C 130.200 . 3 343 33 33 PHE CE2 C 130.000 . 3 344 33 33 PHE CZ C 128.625 . 1 345 33 33 PHE N N 116.010 . 1 346 34 34 SER H H 8.220 . 1 347 34 34 SER HA H 4.397 . 1 348 34 34 SER HB2 H 4.087 . 2 349 34 34 SER HB3 H 4.053 . 2 350 34 34 SER C C 178.630 . 1 351 34 34 SER CA C 61.430 . 1 352 34 34 SER CB C 62.570 . 1 353 34 34 SER N N 114.260 . 1 354 35 35 ARG H H 8.420 . 1 355 35 35 ARG HA H 4.118 . 1 356 35 35 ARG HB2 H 1.923 . 2 357 35 35 ARG HB3 H 1.855 . 2 358 35 35 ARG HD2 H 3.154 . 2 359 35 35 ARG HD3 H 3.156 . 2 360 35 35 ARG HG2 H 1.711 . 2 361 35 35 ARG HG3 H 1.883 . 2 362 35 35 ARG C C 177.647 . 1 363 35 35 ARG CA C 59.030 . 1 364 35 35 ARG CB C 30.130 . 1 365 35 35 ARG CD C 43.663 . 1 366 35 35 ARG CG C 27.838 . 1 367 35 35 ARG N N 122.540 . 1 368 36 36 ALA H H 8.020 . 1 369 36 36 ALA HA H 4.471 . 1 370 36 36 ALA HB H 1.513 . 1 371 36 36 ALA C C 175.590 . 1 372 36 36 ALA CA C 52.080 . 1 373 36 36 ALA CB C 19.670 . 1 374 36 36 ALA N N 118.890 . 1 375 37 37 GLY H H 7.600 . 1 376 37 37 GLY HA2 H 3.727 . 2 377 37 37 GLY HA3 H 4.076 . 2 378 37 37 GLY C C 174.122 . 1 379 37 37 GLY CA C 46.410 . 1 380 37 37 GLY N N 104.900 . 1 381 38 38 ILE H H 7.960 . 1 382 38 38 ILE HA H 4.287 . 1 383 38 38 ILE HB H 1.588 . 1 384 38 38 ILE HD1 H 0.611 . 1 385 38 38 ILE HG12 H 0.924 . 1 386 38 38 ILE HG13 H 1.424 . 1 387 38 38 ILE HG2 H 0.663 . 2 388 38 38 ILE C C 176.096 . 1 389 38 38 ILE CA C 59.990 . 1 390 38 38 ILE CB C 38.510 . 1 391 38 38 ILE CD1 C 13.479 . 1 392 38 38 ILE CG1 C 27.916 . 2 393 38 38 ILE CG2 C 17.613 . 2 394 38 38 ILE N N 121.110 . 1 395 39 39 SER H H 8.820 . 1 396 39 39 SER HA H 4.644 . 1 397 39 39 SER HB2 H 3.844 . 2 398 39 39 SER HB3 H 4.376 . 2 399 39 39 SER C C 175.150 . 1 400 39 39 SER CA C 56.710 . 1 401 39 39 SER CB C 66.130 . 1 402 39 39 SER N N 124.030 . 1 403 40 40 GLU H H 9.000 . 1 404 40 40 GLU HA H 3.869 . 1 405 40 40 GLU HB2 H 2.090 . 2 406 40 40 GLU HB3 H 2.100 . 2 407 40 40 GLU HG2 H 2.289 . 2 408 40 40 GLU HG3 H 2.424 . 2 409 40 40 GLU C C 178.614 . 1 410 40 40 GLU CA C 60.640 . 1 411 40 40 GLU CB C 29.170 . 1 412 40 40 GLU CG C 37.480 . 1 413 40 40 GLU N N 120.850 . 1 414 41 41 ALA H H 8.160 . 1 415 41 41 ALA HA H 4.121 . 1 416 41 41 ALA HB H 1.408 . 1 417 41 41 ALA C C 180.477 . 1 418 41 41 ALA CA C 54.680 . 1 419 41 41 ALA CB C 18.189 . 1 420 41 41 ALA N N 119.930 . 1 421 42 42 GLN H H 7.520 . 1 422 42 42 GLN HA H 4.046 . 1 423 42 42 GLN HB2 H 2.551 . 2 424 42 42 GLN HB3 H 1.648 . 2 425 42 42 GLN HE21 H 7.510 . 2 426 42 42 GLN HE22 H 6.840 . 2 427 42 42 GLN HG2 H 2.550 . 2 428 42 42 GLN HG3 H 2.379 . 2 429 42 42 GLN C C 177.259 . 1 430 42 42 GLN CA C 59.100 . 1 431 42 42 GLN CB C 29.920 . 1 432 42 42 GLN CG C 35.903 . 1 433 42 42 GLN N N 117.210 . 1 434 42 42 GLN NE2 N 110.800 . 1 435 43 43 LEU H H 7.500 . 1 436 43 43 LEU HA H 4.007 . 1 437 43 43 LEU HB2 H 2.118 . 2 438 43 43 LEU HB3 H 1.440 . 2 439 43 43 LEU HD1 H 0.672 . 4 440 43 43 LEU HD2 H -0.137 . 4 441 43 43 LEU HG H 1.678 . 1 442 43 43 LEU C C 177.590 . 1 443 43 43 LEU CA C 56.610 . 1 444 43 43 LEU CB C 42.270 . 1 445 43 43 LEU CD1 C 25.800 . 1 446 43 43 LEU CD2 C 23.066 . 1 447 43 43 LEU CG C 25.978 . 1 448 43 43 LEU N N 114.580 . 1 449 44 44 THR H H 7.560 . 1 450 44 44 THR HA H 4.752 . 1 451 44 44 THR HB H 4.621 . 1 452 44 44 THR HG2 H 1.443 . 1 453 44 44 THR C C 173.311 . 1 454 44 44 THR CA C 61.380 . 1 455 44 44 THR CB C 69.250 . 1 456 44 44 THR CG2 C 21.873 . 1 457 44 44 THR N N 106.040 . 1 458 45 45 ASP H H 7.190 . 1 459 45 45 ASP HA H 4.762 . 1 460 45 45 ASP HB2 H 3.019 . 2 461 45 45 ASP HB3 H 2.942 . 2 462 45 45 ASP C C 177.441 . 1 463 45 45 ASP CA C 53.740 . 1 464 45 45 ASP CB C 43.570 . 1 465 45 45 ASP N N 123.530 . 1 466 46 46 ALA H H 9.220 . 1 467 46 46 ALA HA H 3.811 . 1 468 46 46 ALA HB H 1.531 . 1 469 46 46 ALA C C 179.666 . 1 470 46 46 ALA CA C 56.800 . 1 471 46 46 ALA CB C 18.570 . 1 472 46 46 ALA N N 105.700 . 1 473 47 47 GLU H H 8.540 . 1 474 47 47 GLU HA H 4.191 . 1 475 47 47 GLU HB2 H 2.169 . 2 476 47 47 GLU HB3 H 2.171 . 2 477 47 47 GLU HG2 H 2.290 . 2 478 47 47 GLU HG3 H 2.397 . 2 479 47 47 GLU C C 179.522 . 1 480 47 47 GLU CA C 59.610 . 1 481 47 47 GLU CB C 29.740 . 1 482 47 47 GLU CG C 36.611 . 1 483 47 47 GLU N N 117.610 . 1 484 48 48 THR H H 8.820 . 1 485 48 48 THR HA H 3.815 . 1 486 48 48 THR HB H 4.582 . 1 487 48 48 THR HG2 H 1.171 . 1 488 48 48 THR C C 176.684 . 1 489 48 48 THR CA C 67.230 . 1 490 48 48 THR CB C 67.780 . 1 491 48 48 THR CG2 C 22.404 . 1 492 48 48 THR N N 117.600 . 1 493 49 49 SER H H 8.794 . 1 494 49 49 SER HA H 4.102 . 1 495 49 49 SER HB2 H 4.462 . 2 496 49 49 SER C C 176.076 . 1 497 49 49 SER CA C 62.802 . 1 498 49 49 SER CB C 62.999 . 1 499 49 49 SER N N 116.094 . 1 500 50 50 LYS H H 7.510 . 1 501 50 50 LYS HA H 3.742 . 1 502 50 50 LYS HB2 H 2.079 . 2 503 50 50 LYS HB3 H 2.172 . 2 504 50 50 LYS HD2 H 1.542 . 2 505 50 50 LYS HD3 H 1.831 . 2 506 50 50 LYS HE2 H 3.046 . 2 507 50 50 LYS HG2 H 1.388 . 2 508 50 50 LYS HG3 H 1.509 . 2 509 50 50 LYS C C 177.248 . 1 510 50 50 LYS CA C 59.210 . 1 511 50 50 LYS CB C 32.340 . 1 512 50 50 LYS CD C 28.501 . 1 513 50 50 LYS CE C 42.560 . 1 514 50 50 LYS CG C 25.022 . 1 515 50 50 LYS N N 124.570 . 1 516 51 51 LEU H H 7.290 . 1 517 51 51 LEU HA H 4.240 . 1 518 51 51 LEU HB2 H 2.110 . 2 519 51 51 LEU HB3 H 1.166 . 2 520 51 51 LEU HD1 H 0.720 . 2 521 51 51 LEU HD2 H 0.495 . 4 522 51 51 LEU HG H 1.784 . 1 523 51 51 LEU C C 180.726 . 1 524 51 51 LEU CA C 57.760 . 1 525 51 51 LEU CB C 42.770 . 1 526 51 51 LEU CD1 C 26.636 . 1 527 51 51 LEU CD2 C 22.987 . 1 528 51 51 LEU CG C 26.946 . 1 529 51 51 LEU N N 117.280 . 1 530 52 52 ILE H H 7.710 . 1 531 52 52 ILE HA H 3.553 . 1 532 52 52 ILE HB H 2.105 . 1 533 52 52 ILE HD1 H 0.542 . 1 534 52 52 ILE HG12 H 0.727 . 1 535 52 52 ILE HG13 H 2.044 . 1 536 52 52 ILE HG2 H 0.862 . 2 537 52 52 ILE C C 176.675 . 1 538 52 52 ILE CA C 65.790 . 1 539 52 52 ILE CB C 38.530 . 1 540 52 52 ILE CD1 C 14.673 . 1 541 52 52 ILE CG1 C 30.037 . 2 542 52 52 ILE CG2 C 19.045 . 2 543 52 52 ILE N N 119.480 . 1 544 53 53 TYR H H 8.820 . 1 545 53 53 TYR HA H 3.863 . 1 546 53 53 TYR HB2 H 2.270 . 2 547 53 53 TYR HB3 H 1.930 . 2 548 53 53 TYR HD1 H 6.517 . 3 549 53 53 TYR HD2 H 6.517 . 3 550 53 53 TYR HE1 H 6.687 . 3 551 53 53 TYR HE2 H 6.687 . 3 552 53 53 TYR C C 177.347 . 1 553 53 53 TYR CA C 62.750 . 1 554 53 53 TYR CB C 37.620 . 1 555 53 53 TYR CD1 C 132.723 . 3 556 53 53 TYR CD2 C 132.723 . 3 557 53 53 TYR CE1 C 117.839 . 3 558 53 53 TYR CE2 C 117.839 . 3 559 53 53 TYR N N 122.070 . 1 560 54 54 ASP H H 8.840 . 1 561 54 54 ASP HA H 4.112 . 1 562 54 54 ASP HB2 H 2.648 . 2 563 54 54 ASP HB3 H 2.807 . 2 564 54 54 ASP C C 178.273 . 1 565 54 54 ASP CA C 57.150 . 1 566 54 54 ASP CB C 39.560 . 1 567 54 54 ASP N N 119.080 . 1 568 55 55 PHE H H 7.540 . 1 569 55 55 PHE HA H 3.943 . 1 570 55 55 PHE HB2 H 2.497 . 2 571 55 55 PHE HB3 H 3.315 . 2 572 55 55 PHE HD1 H 6.711 . 3 573 55 55 PHE HD2 H 6.711 . 3 574 55 55 PHE HE1 H 6.975 . 3 575 55 55 PHE HE2 H 6.975 . 3 576 55 55 PHE HZ H 7.137 . 1 577 55 55 PHE C C 177.174 . 1 578 55 55 PHE CA C 61.460 . 1 579 55 55 PHE CB C 38.310 . 1 580 55 55 PHE CD1 C 132.171 . 3 581 55 55 PHE CD2 C 132.171 . 3 582 55 55 PHE CE1 C 130.525 . 3 583 55 55 PHE CE2 C 130.525 . 3 584 55 55 PHE CZ C 129.398 . 1 585 55 55 PHE N N 120.100 . 1 586 56 56 ILE H H 8.120 . 1 587 56 56 ILE HA H 3.152 . 1 588 56 56 ILE HB H 2.134 . 1 589 56 56 ILE HD1 H 1.041 . 1 590 56 56 ILE HG12 H 1.190 . 1 591 56 56 ILE HG13 H 2.082 . 1 592 56 56 ILE HG2 H 0.731 . 2 593 56 56 ILE C C 178.735 . 1 594 56 56 ILE CA C 65.210 . 1 595 56 56 ILE CB C 36.890 . 1 596 56 56 ILE CD1 C 13.765 . 1 597 56 56 ILE CG1 C 28.834 . 2 598 56 56 ILE CG2 C 16.333 . 2 599 56 56 ILE N N 119.970 . 1 600 57 57 GLU H H 7.990 . 1 601 57 57 GLU HA H 3.795 . 1 602 57 57 GLU HB2 H 1.849 . 2 603 57 57 GLU HB3 H 1.942 . 2 604 57 57 GLU HG2 H 1.845 . 2 605 57 57 GLU HG3 H 2.000 . 2 606 57 57 GLU C C 180.423 . 1 607 57 57 GLU CA C 59.480 . 1 608 57 57 GLU CB C 29.200 . 1 609 57 57 GLU CG C 36.052 . 1 610 57 57 GLU N N 119.870 . 1 611 58 58 ASP H H 8.470 . 1 612 58 58 ASP HA H 4.331 . 1 613 58 58 ASP HB2 H 2.630 . 2 614 58 58 ASP HB3 H 2.441 . 2 615 58 58 ASP C C 177.653 . 1 616 58 58 ASP CA C 56.790 . 1 617 58 58 ASP CB C 40.480 . 1 618 58 58 ASP N N 122.050 . 1 619 59 59 GLN H H 7.390 . 1 620 59 59 GLN HA H 3.967 . 1 621 59 59 GLN HB2 H 1.602 . 2 622 59 59 GLN HB3 H 2.139 . 2 623 59 59 GLN HE21 H 6.340 . 2 624 59 59 GLN HE22 H 6.750 . 2 625 59 59 GLN HG2 H 1.264 . 2 626 59 59 GLN HG3 H 1.894 . 2 627 59 59 GLN C C 175.240 . 1 628 59 59 GLN CA C 54.480 . 1 629 59 59 GLN CB C 27.870 . 1 630 59 59 GLN CG C 33.061 . 1 631 59 59 GLN N N 114.880 . 1 632 59 59 GLN NE2 N 117.100 . 1 633 60 60 GLY H H 7.580 . 1 634 60 60 GLY HA2 H 4.385 . 2 635 60 60 GLY HA3 H 3.639 . 2 636 60 60 GLY C C 174.948 . 1 637 60 60 GLY CA C 44.360 . 1 638 60 60 GLY N N 103.530 . 1 639 61 61 GLY H H 8.200 . 1 640 61 61 GLY HA2 H 3.550 . 2 641 61 61 GLY HA3 H 4.564 . 2 642 61 61 GLY C C 173.250 . 1 643 61 61 GLY CA C 43.790 . 1 644 61 61 GLY N N 110.060 . 1 645 62 62 LEU H H 8.760 . 1 646 62 62 LEU HA H 3.735 . 1 647 62 62 LEU HB2 H 1.793 . 2 648 62 62 LEU HB3 H 1.495 . 2 649 62 62 LEU HD1 H 0.939 . 2 650 62 62 LEU HD2 H 0.910 . 2 651 62 62 LEU HG H 1.507 . 1 652 62 62 LEU C C 177.907 . 1 653 62 62 LEU CA C 58.520 . 1 654 62 62 LEU CB C 42.170 . 1 655 62 62 LEU CD1 C 25.797 . 2 656 62 62 LEU CD2 C 23.303 . 2 657 62 62 LEU CG C 27.124 . 1 658 62 62 LEU N N 119.580 . 1 659 63 63 GLU H H 8.630 . 1 660 63 63 GLU HA H 4.087 . 1 661 63 63 GLU HB2 H 2.025 . 2 662 63 63 GLU HB3 H 1.989 . 2 663 63 63 GLU HG2 H 2.408 . 2 664 63 63 GLU HG3 H 2.360 . 2 665 63 63 GLU C C 178.592 . 1 666 63 63 GLU CA C 59.010 . 1 667 63 63 GLU CB C 28.250 . 1 668 63 63 GLU CG C 35.912 . 1 669 63 63 GLU N N 116.020 . 1 670 64 64 ALA H H 7.330 . 1 671 64 64 ALA HA H 4.141 . 1 672 64 64 ALA HB H 1.374 . 1 673 64 64 ALA C C 180.857 . 1 674 64 64 ALA CA C 54.810 . 1 675 64 64 ALA CB C 18.320 . 1 676 64 64 ALA N N 122.050 . 1 677 65 65 VAL H H 7.800 . 1 678 65 65 VAL HA H 3.639 . 1 679 65 65 VAL HB H 2.133 . 1 680 65 65 VAL HG1 H 0.802 . 2 681 65 65 VAL HG2 H 0.910 . 2 682 65 65 VAL C C 177.484 . 1 683 65 65 VAL CA C 66.330 . 1 684 65 65 VAL CB C 31.560 . 1 685 65 65 VAL CG1 C 21.750 . 2 686 65 65 VAL CG2 C 23.425 . 2 687 65 65 VAL N N 118.790 . 1 688 66 66 ARG H H 8.640 . 1 689 66 66 ARG HA H 3.721 . 1 690 66 66 ARG HB2 H 1.884 . 2 691 66 66 ARG HB3 H 1.808 . 2 692 66 66 ARG HD2 H 3.298 . 2 693 66 66 ARG HD3 H 3.182 . 2 694 66 66 ARG HG2 H 1.500 . 2 695 66 66 ARG HG3 H 1.858 . 2 696 66 66 ARG C C 178.566 . 1 697 66 66 ARG CA C 60.240 . 1 698 66 66 ARG CB C 30.200 . 1 699 66 66 ARG CD C 43.285 . 1 700 66 66 ARG CG C 27.143 . 1 701 66 66 ARG N N 120.170 . 1 702 67 67 GLN H H 7.870 . 1 703 67 67 GLN HA H 3.987 . 1 704 67 67 GLN HB2 H 2.164 . 2 705 67 67 GLN HB3 H 2.176 . 2 706 67 67 GLN HE21 H 7.610 . 2 707 67 67 GLN HE22 H 6.830 . 2 708 67 67 GLN HG2 H 2.540 . 2 709 67 67 GLN HG3 H 2.485 . 2 710 67 67 GLN C C 178.756 . 1 711 67 67 GLN CA C 58.600 . 1 712 67 67 GLN CB C 28.230 . 1 713 67 67 GLN CG C 33.909 . 1 714 67 67 GLN N N 115.990 . 1 715 67 67 GLN NE2 N 112.050 . 1 716 68 68 GLU H H 7.770 . 1 717 68 68 GLU HA H 4.122 . 1 718 68 68 GLU HB2 H 2.140 . 2 719 68 68 GLU HB3 H 2.152 . 2 720 68 68 GLU HG2 H 2.337 . 2 721 68 68 GLU HG3 H 2.375 . 2 722 68 68 GLU C C 178.991 . 1 723 68 68 GLU CA C 59.040 . 1 724 68 68 GLU CB C 29.600 . 1 725 68 68 GLU CG C 36.460 . 1 726 68 68 GLU N N 119.080 . 1 727 69 69 MET H H 8.150 . 1 728 69 69 MET HA H 4.331 . 1 729 69 69 MET HB2 H 2.157 . 2 730 69 69 MET HB3 H 2.159 . 2 731 69 69 MET HE H 1.990 . 1 732 69 69 MET HG2 H 2.520 . 2 733 69 69 MET HG3 H 2.714 . 2 734 69 69 MET C C 177.589 . 1 735 69 69 MET CA C 57.250 . 1 736 69 69 MET CB C 32.460 . 1 737 69 69 MET CE C 16.300 . 1 738 69 69 MET CG C 32.460 . 1 739 69 69 MET N N 117.150 . 1 740 70 70 ARG H H 7.650 . 1 741 70 70 ARG HA H 4.336 . 1 742 70 70 ARG HB2 H 1.999 . 2 743 70 70 ARG HB3 H 1.814 . 2 744 70 70 ARG HD2 H 3.186 . 2 745 70 70 ARG HD3 H 3.129 . 2 746 70 70 ARG HG2 H 1.705 . 2 747 70 70 ARG C C 176.373 . 1 748 70 70 ARG CA C 56.670 . 1 749 70 70 ARG CB C 30.680 . 1 750 70 70 ARG CD C 43.572 . 1 751 70 70 ARG CG C 27.523 . 1 752 70 70 ARG N N 117.730 . 1 753 71 71 ARG H H 7.640 . 1 754 71 71 ARG HA H 4.332 . 1 755 71 71 ARG HB2 H 1.966 . 2 756 71 71 ARG HB3 H 1.909 . 2 757 71 71 ARG HD2 H 3.285 . 2 758 71 71 ARG HD3 H 3.212 . 2 759 71 71 ARG HG2 H 1.771 . 2 760 71 71 ARG HG3 H 1.816 . 2 761 71 71 ARG C C 175.481 . 1 762 71 71 ARG CA C 56.800 . 1 763 71 71 ARG CB C 30.630 . 1 764 71 71 ARG CD C 43.643 . 1 765 71 71 ARG CG C 27.166 . 1 766 71 71 ARG N N 120.660 . 1 767 72 72 GLN H H 7.880 . 1 768 72 72 GLN HE21 H 7.530 . 2 769 72 72 GLN HE22 H 6.920 . 2 770 72 72 GLN HG2 H 2.890 . 2 771 72 72 GLN HG3 H 2.800 . 2 772 72 72 GLN CA C 57.190 . 1 773 72 72 GLN CB C 30.580 . 1 774 72 72 GLN CG C 34.400 . 1 775 72 72 GLN N N 126.310 . 1 776 72 72 GLN NE2 N 112.400 . 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity ',,,,' ',,,,,' ',,' ',,,,,' ',,,,,' ',,' stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCACB' '3D CBCA(CO)NH' '3D HCCH-TOCSY' '3D HNCO' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name R33 _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 74 2 HIS HA H 4.701 . 1 2 74 2 HIS HB2 H 3.145 . 2 3 74 2 HIS HB3 H 3.093 . 2 4 74 2 HIS HD2 H 7.049 . 3 5 74 2 HIS HE1 H 7.918 . 3 6 74 2 HIS C C 175.119 . 1 7 74 2 HIS CA C 56.187 . 1 8 74 2 HIS CB C 31.114 . 1 9 74 2 HIS CD2 C 119.515 . 1 10 74 2 HIS CE1 C 138.104 . 1 11 75 3 MET H H 8.482 . 1 12 75 3 MET HA H 4.475 . 1 13 75 3 MET HB2 H 1.975 . 2 14 75 3 MET HB3 H 2.056 . 2 15 75 3 MET HE H 1.990 . 1 16 75 3 MET HG2 H 2.507 . 2 17 75 3 MET HG3 H 2.547 . 2 18 75 3 MET C C 175.713 . 1 19 75 3 MET CA C 55.547 . 1 20 75 3 MET CB C 32.869 . 1 21 75 3 MET CE C 16.150 . 1 22 75 3 MET CG C 32.042 . 1 23 75 3 MET N N 122.077 . 1 24 76 4 LEU H H 8.453 . 1 25 76 4 LEU HA H 4.639 . 1 26 76 4 LEU HB2 H 1.584 . 2 27 76 4 LEU HB3 H 1.616 . 2 28 76 4 LEU HD1 H 0.929 . 2 29 76 4 LEU HD2 H 0.936 . 2 30 76 4 LEU HG H 1.686 . 1 31 76 4 LEU CA C 53.063 . 1 32 76 4 LEU CB C 42.061 . 1 33 76 4 LEU CD1 C 23.610 . 1 34 76 4 LEU CD2 C 25.310 . 1 35 76 4 LEU CG C 27.070 . 1 36 76 4 LEU N N 124.910 . 1 37 77 5 PRO HA H 4.501 . 1 38 77 5 PRO HB2 H 2.355 . 2 39 77 5 PRO HB3 H 1.908 . 2 40 77 5 PRO HD2 H 3.916 . 2 41 77 5 PRO HD3 H 3.615 . 2 42 77 5 PRO HG2 H 2.080 . 2 43 77 5 PRO HG3 H 2.044 . 2 44 77 5 PRO C C 176.415 . 1 45 77 5 PRO CA C 62.980 . 1 46 77 5 PRO CB C 32.228 . 1 47 77 5 PRO CD C 50.674 . 1 48 77 5 PRO CG C 27.622 . 1 49 78 6 ASP H H 8.420 . 1 50 78 6 ASP HA H 4.604 . 1 51 78 6 ASP HB2 H 3.000 . 2 52 78 6 ASP HB3 H 2.783 . 2 53 78 6 ASP C C 177.149 . 1 54 78 6 ASP CA C 54.570 . 1 55 78 6 ASP CB C 41.710 . 1 56 78 6 ASP N N 122.310 . 1 57 79 7 VAL H H 8.640 . 1 58 79 7 VAL HA H 3.782 . 1 59 79 7 VAL HB H 2.228 . 1 60 79 7 VAL HG1 H 1.014 . 4 61 79 7 VAL HG2 H 1.125 . 4 62 79 7 VAL C C 176.120 . 1 63 79 7 VAL CA C 66.080 . 1 64 79 7 VAL CB C 31.220 . 1 65 79 7 VAL CG1 C 20.522 . 2 66 79 7 VAL CG2 C 22.410 . 2 67 79 7 VAL N N 120.360 . 1 68 80 8 ALA H H 7.930 . 1 69 80 8 ALA HA H 3.990 . 1 70 80 8 ALA HB H 1.411 . 1 71 80 8 ALA C C 179.096 . 1 72 80 8 ALA CA C 55.440 . 1 73 80 8 ALA CB C 18.400 . 1 74 80 8 ALA N N 122.710 . 1 75 81 9 GLN H H 7.970 . 1 76 81 9 GLN HA H 4.089 . 1 77 81 9 GLN HB2 H 2.195 . 2 78 81 9 GLN HB3 H 2.284 . 2 79 81 9 GLN HE21 H 7.530 . 2 80 81 9 GLN HE22 H 6.820 . 2 81 81 9 GLN HG2 H 2.534 . 2 82 81 9 GLN HG3 H 2.413 . 2 83 81 9 GLN C C 179.449 . 1 84 81 9 GLN CA C 59.080 . 1 85 81 9 GLN CB C 28.040 . 1 86 81 9 GLN CG C 34.256 . 1 87 81 9 GLN N N 118.410 . 1 88 81 9 GLN NE2 N 111.900 . 1 89 82 10 ARG H H 8.570 . 1 90 82 10 ARG HA H 4.153 . 1 91 82 10 ARG HB2 H 2.067 . 2 92 82 10 ARG HB3 H 2.200 . 2 93 82 10 ARG HD2 H 3.299 . 2 94 82 10 ARG HD3 H 3.425 . 2 95 82 10 ARG HG2 H 1.615 . 2 96 82 10 ARG HG3 H 2.077 . 2 97 82 10 ARG C C 179.259 . 1 98 82 10 ARG CA C 60.090 . 1 99 82 10 ARG CB C 29.730 . 1 100 82 10 ARG CD C 43.786 . 1 101 82 10 ARG CG C 28.355 . 1 102 82 10 ARG N N 119.100 . 1 103 83 11 LEU H H 8.270 . 1 104 83 11 LEU HA H 3.022 . 1 105 83 11 LEU HB2 H 0.948 . 2 106 83 11 LEU HB3 H 1.900 . 2 107 83 11 LEU HD1 H 0.463 . 4 108 83 11 LEU HD2 H 0.774 . 4 109 83 11 LEU HG H 1.262 . 1 110 83 11 LEU C C 177.566 . 1 111 83 11 LEU CA C 57.700 . 1 112 83 11 LEU CB C 40.080 . 1 113 83 11 LEU CD1 C 22.041 . 2 114 83 11 LEU CD2 C 26.206 . 2 115 83 11 LEU CG C 26.830 . 1 116 83 11 LEU N N 123.660 . 1 117 84 12 MET H H 8.210 . 1 118 84 12 MET HA H 3.947 . 1 119 84 12 MET HB2 H 2.307 . 2 120 84 12 MET HB3 H 2.190 . 2 121 84 12 MET HE H 2.110 . 1 122 84 12 MET HG2 H 2.870 . 2 123 84 12 MET HG3 H 2.645 . 2 124 84 12 MET C C 179.192 . 1 125 84 12 MET CA C 59.940 . 1 126 84 12 MET CB C 32.940 . 1 127 84 12 MET CE C 16.650 . 1 128 84 12 MET CG C 32.305 . 1 129 84 12 MET N N 118.580 . 1 130 85 13 GLN H H 8.270 . 1 131 85 13 GLN HA H 4.127 . 1 132 85 13 GLN HB2 H 2.255 . 2 133 85 13 GLN HB3 H 2.199 . 2 134 85 13 GLN HE21 H 7.730 . 2 135 85 13 GLN HE22 H 6.790 . 2 136 85 13 GLN HG2 H 2.578 . 2 137 85 13 GLN HG3 H 2.488 . 2 138 85 13 GLN C C 177.474 . 1 139 85 13 GLN CA C 58.800 . 1 140 85 13 GLN CB C 28.170 . 1 141 85 13 GLN CG C 33.655 . 1 142 85 13 GLN N N 119.930 . 1 143 85 13 GLN NE2 N 111.600 . 1 144 86 14 HIS H H 8.160 . 1 145 86 14 HIS HA H 4.529 . 1 146 86 14 HIS HB2 H 3.240 . 2 147 86 14 HIS HB3 H 3.230 . 2 148 86 14 HIS HD2 H 6.370 . 3 149 86 14 HIS HE1 H 8.000 . 3 150 86 14 HIS C C 178.277 . 1 151 86 14 HIS CA C 59.800 . 1 152 86 14 HIS CB C 31.410 . 1 153 86 14 HIS CD2 C 117.289 . 1 154 86 14 HIS CE1 C 139.705 . 1 155 86 14 HIS N N 120.900 . 1 156 87 15 LEU H H 8.230 . 1 157 87 15 LEU HA H 3.818 . 1 158 87 15 LEU HB2 H 1.850 . 2 159 87 15 LEU HB3 H 1.513 . 2 160 87 15 LEU HD1 H 0.695 . 2 161 87 15 LEU HD2 H 0.699 . 4 162 87 15 LEU HG H 1.790 . 1 163 87 15 LEU C C 179.511 . 1 164 87 15 LEU CA C 58.550 . 1 165 87 15 LEU CB C 39.940 . 1 166 87 15 LEU CD1 C 22.697 . 2 167 87 15 LEU CD2 C 25.482 . 2 168 87 15 LEU CG C 27.192 . 1 169 87 15 LEU N N 118.310 . 1 170 88 16 ALA H H 8.290 . 1 171 88 16 ALA HA H 4.141 . 1 172 88 16 ALA HB H 1.568 . 1 173 88 16 ALA C C 182.407 . 1 174 88 16 ALA CA C 55.450 . 1 175 88 16 ALA CB C 17.860 . 1 176 88 16 ALA N N 123.720 . 1 177 89 17 GLU H H 8.340 . 1 178 89 17 GLU HA H 4.052 . 1 179 89 17 GLU HB2 H 1.950 . 2 180 89 17 GLU HB3 H 2.196 . 2 181 89 17 GLU HG2 H 2.469 . 2 182 89 17 GLU HG3 H 2.276 . 2 183 89 17 GLU C C 177.434 . 1 184 89 17 GLU CA C 58.480 . 1 185 89 17 GLU CB C 29.160 . 1 186 89 17 GLU CG C 36.559 . 1 187 89 17 GLU N N 119.640 . 1 188 90 18 HIS H H 7.570 . 1 189 90 18 HIS HA H 4.544 . 1 190 90 18 HIS HB2 H 2.731 . 2 191 90 18 HIS HB3 H 3.610 . 2 192 90 18 HIS HD2 H 7.133 . 3 193 90 18 HIS HE1 H 8.130 . 3 194 90 18 HIS C C 174.172 . 1 195 90 18 HIS CA C 56.360 . 1 196 90 18 HIS CB C 29.730 . 1 197 90 18 HIS N N 115.660 . 1 198 90 18 HIS ND1 N 137.021 . 1 199 91 19 GLY H H 7.830 . 1 200 91 19 GLY HA2 H 3.792 . 2 201 91 19 GLY HA3 H 4.114 . 2 202 91 19 GLY C C 173.809 . 1 203 91 19 GLY CA C 46.000 . 1 204 91 19 GLY N N 107.210 . 1 205 92 20 ILE H H 8.010 . 1 206 92 20 ILE HA H 4.200 . 1 207 92 20 ILE HB H 1.672 . 1 208 92 20 ILE HD1 H 0.830 . 1 209 92 20 ILE HG12 H 1.184 . 1 210 92 20 ILE HG13 H 1.316 . 1 211 92 20 ILE HG2 H 0.770 . 2 212 92 20 ILE C C 174.571 . 1 213 92 20 ILE CA C 59.580 . 1 214 92 20 ILE CB C 38.060 . 1 215 92 20 ILE CD1 C 12.748 . 1 216 92 20 ILE CG1 C 27.158 . 2 217 92 20 ILE CG2 C 17.496 . 2 218 92 20 ILE N N 122.520 . 1 219 93 21 GLN H H 8.300 . 1 220 93 21 GLN HA H 4.647 . 1 221 93 21 GLN HB2 H 1.830 . 2 222 93 21 GLN HB3 H 2.101 . 2 223 93 21 GLN HE21 H 7.500 . 2 224 93 21 GLN HE22 H 6.820 . 2 225 93 21 GLN HG2 H 2.360 . 2 226 93 21 GLN HG3 H 2.362 . 2 227 93 21 GLN CA C 52.640 . 1 228 93 21 GLN CB C 29.200 . 1 229 93 21 GLN CG C 33.400 . 1 230 93 21 GLN N N 125.250 . 1 231 93 21 GLN NE2 N 112.200 . 1 232 94 22 PRO HA H 4.366 . 1 233 94 22 PRO HB2 H 2.436 . 2 234 94 22 PRO HB3 H 2.042 . 2 235 94 22 PRO HD2 H 3.993 . 2 236 94 22 PRO HD3 H 3.667 . 2 237 94 22 PRO HG2 H 1.930 . 2 238 94 22 PRO HG3 H 2.156 . 2 239 94 22 PRO C C 176.619 . 1 240 94 22 PRO CA C 63.175 . 1 241 94 22 PRO CB C 32.413 . 1 242 94 22 PRO CD C 50.609 . 1 243 94 22 PRO CG C 28.086 . 1 244 95 23 ALA H H 8.540 . 1 245 95 23 ALA HA H 4.246 . 1 246 95 23 ALA HB H 1.448 . 1 247 95 23 ALA C C 178.222 . 1 248 95 23 ALA CA C 53.460 . 1 249 95 23 ALA CB C 19.229 . 1 250 95 23 ALA N N 126.050 . 1 251 96 24 ARG H H 8.490 . 1 252 96 24 ARG HA H 4.323 . 1 253 96 24 ARG HB2 H 1.803 . 2 254 96 24 ARG HB3 H 1.679 . 2 255 96 24 ARG HD2 H 3.226 . 2 256 96 24 ARG HD3 H 3.162 . 2 257 96 24 ARG HG2 H 1.612 . 2 258 96 24 ARG HG3 H 1.566 . 2 259 96 24 ARG C C 175.611 . 1 260 96 24 ARG CA C 56.020 . 1 261 96 24 ARG CB C 31.110 . 1 262 96 24 ARG CD C 43.463 . 1 263 96 24 ARG CG C 27.254 . 1 264 96 24 ARG N N 118.400 . 1 265 97 25 ASN H H 8.380 . 1 266 97 25 ASN HA H 4.682 . 1 267 97 25 ASN HB2 H 2.787 . 2 268 97 25 ASN HB3 H 2.916 . 2 269 97 25 ASN HD21 H 7.620 . 2 270 97 25 ASN HD22 H 6.920 . 2 271 97 25 ASN C C 175.525 . 1 272 97 25 ASN CA C 53.110 . 1 273 97 25 ASN CB C 38.540 . 1 274 97 25 ASN N N 119.200 . 1 275 97 25 ASN ND2 N 112.100 . 1 276 98 26 MET H H 8.360 . 1 277 98 26 MET HA H 4.456 . 1 278 98 26 MET HB2 H 2.159 . 2 279 98 26 MET HB3 H 2.009 . 2 280 98 26 MET HE H 2.100 . 1 281 98 26 MET HG2 H 2.651 . 2 282 98 26 MET HG3 H 2.530 . 2 283 98 26 MET C C 176.262 . 1 284 98 26 MET CA C 55.520 . 1 285 98 26 MET CB C 32.140 . 1 286 98 26 MET CE C 16.649 . 1 287 98 26 MET CG C 32.140 . 1 288 98 26 MET N N 121.730 . 1 289 99 27 ALA H H 8.190 . 1 290 99 27 ALA HA H 4.315 . 1 291 99 27 ALA HB H 1.410 . 1 292 99 27 ALA C C 177.658 . 1 293 99 27 ALA CA C 52.810 . 1 294 99 27 ALA CB C 19.160 . 1 295 99 27 ALA N N 123.930 . 1 296 100 28 GLU H H 8.170 . 1 297 100 28 GLU HA H 4.237 . 1 298 100 28 GLU HB2 H 1.907 . 2 299 100 28 GLU HB3 H 1.987 . 2 300 100 28 GLU HG2 H 2.232 . 2 301 100 28 GLU HG3 H 2.171 . 2 302 100 28 GLU C C 176.078 . 1 303 100 28 GLU CA C 56.560 . 1 304 100 28 GLU CB C 30.440 . 1 305 100 28 GLU CG C 36.324 . 1 306 100 28 GLU N N 118.880 . 1 307 101 29 HIS H H 8.250 . 1 308 101 29 HIS HA H 4.643 . 1 309 101 29 HIS HB2 H 3.109 . 2 310 101 29 HIS HB3 H 3.113 . 2 311 101 29 HIS HD2 H 7.015 . 3 312 101 29 HIS HE1 H 7.953 . 3 313 101 29 HIS C C 174.587 . 1 314 101 29 HIS CA C 55.850 . 1 315 101 29 HIS CB C 30.510 . 1 316 101 29 HIS CD2 C 119.819 . 1 317 101 29 HIS CE1 C 137.959 . 1 318 101 29 HIS N N 120.250 . 1 319 102 30 ILE H H 8.090 . 1 320 102 30 ILE HA H 4.436 . 1 321 102 30 ILE HB H 1.818 . 1 322 102 30 ILE HD1 H 0.846 . 1 323 102 30 ILE HG12 H 1.475 . 1 324 102 30 ILE HG13 H 1.127 . 1 325 102 30 ILE HG2 H 0.925 . 2 326 102 30 ILE CA C 58.470 . 1 327 102 30 ILE CB C 38.630 . 1 328 102 30 ILE CD1 C 12.708 . 1 329 102 30 ILE CG1 C 26.907 . 2 330 102 30 ILE CG2 C 17.086 . 1 331 102 30 ILE N N 124.850 . 1 332 103 31 PRO HA H 4.640 . 1 333 103 31 PRO HB2 H 1.906 . 2 334 103 31 PRO HB3 H 2.363 . 2 335 103 31 PRO HD2 H 3.663 . 2 336 103 31 PRO HD3 H 3.858 . 2 337 103 31 PRO HG2 H 2.008 . 2 338 103 31 PRO HG3 H 2.055 . 2 339 103 31 PRO CA C 61.480 . 1 340 103 31 PRO CB C 31.140 . 1 341 103 31 PRO CD C 50.870 . 1 342 103 31 PRO CG C 27.350 . 1 343 104 32 PRO HA H 4.390 . 1 344 104 32 PRO HB2 H 2.268 . 2 345 104 32 PRO HB3 H 1.901 . 2 346 104 32 PRO HD2 H 3.828 . 2 347 104 32 PRO HD3 H 3.657 . 2 348 104 32 PRO HG2 H 2.023 . 2 349 104 32 PRO HG3 H 1.905 . 2 350 104 32 PRO C C 176.170 . 1 351 104 32 PRO CA C 62.727 . 1 352 104 32 PRO CB C 32.053 . 1 353 104 32 PRO CD C 50.528 . 1 354 104 32 PRO CG C 26.908 . 1 355 105 33 ALA H H 8.166 . 1 356 105 33 ALA HA H 4.535 . 1 357 105 33 ALA HB H 1.320 . 1 358 105 33 ALA CA C 50.218 . 1 359 105 33 ALA CB C 18.249 . 1 360 105 33 ALA N N 125.099 . 1 361 106 34 PRO HA H 4.234 . 1 362 106 34 PRO HB2 H 1.955 . 2 363 106 34 PRO HB3 H 1.517 . 2 364 106 34 PRO HD2 H 3.735 . 2 365 106 34 PRO HD3 H 3.577 . 2 366 106 34 PRO HG2 H 1.908 . 2 367 106 34 PRO HG3 H 1.905 . 2 368 106 34 PRO C C 176.299 . 1 369 106 34 PRO CA C 63.012 . 1 370 106 34 PRO CB C 31.825 . 1 371 106 34 PRO CD C 50.376 . 1 372 106 34 PRO CG C 26.925 . 1 373 107 35 ASN H H 8.140 . 1 374 107 35 ASN HA H 4.668 . 1 375 107 35 ASN HB2 H 2.670 . 2 376 107 35 ASN HB3 H 2.742 . 2 377 107 35 ASN HD21 H 7.520 . 2 378 107 35 ASN HD22 H 6.850 . 2 379 107 35 ASN C C 173.759 . 1 380 107 35 ASN CA C 52.980 . 1 381 107 35 ASN CB C 38.910 . 1 382 107 35 ASN N N 118.650 . 1 383 107 35 ASN ND2 N 112.700 . 1 384 108 36 TRP H H 7.510 . 1 385 108 36 TRP HA H 4.530 . 1 386 108 36 TRP HB2 H 3.340 . 2 387 108 36 TRP HB3 H 3.195 . 2 388 108 36 TRP HD1 H 7.220 . 1 389 108 36 TRP HE1 H 10.074 . 3 390 108 36 TRP HE3 H 7.695 . 3 391 108 36 TRP HH2 H 7.230 . 1 392 108 36 TRP HZ2 H 7.493 . 3 393 108 36 TRP HZ3 H 7.170 . 3 394 108 36 TRP CA C 58.660 . 1 395 108 36 TRP CB C 30.050 . 1 396 108 36 TRP CD1 C 126.600 . 3 397 108 36 TRP CZ2 C 114.300 . 3 398 108 36 TRP N N 125.850 . 1 399 108 36 TRP NE1 N 128.777 . 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity ',,,,' ',,,,,' ',,' ',,,,,' ',,,,,' ',,' stop_ save_