data_30590 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of WHB in complex with Ubiquitin Variant ; _BMRB_accession_number 30590 _BMRB_flat_file_name bmr30590.str _Entry_type original _Submission_date 2019-03-19 _Accession_date 2019-03-19 _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 Edmond R. W. . 2 Grace C. R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 spectral_peak_list 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 1090 "13C chemical shifts" 758 "15N chemical shifts" 221 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-08-07 original BMRB . stop_ _Original_release_date 2019-08-07 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Protein engineering of a ubiquitin-variant inhibitor of APC/C identifies a cryptic K48 ubiquitin chain binding site. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31350353 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Watson E. R. . 2 Grace C. R.R. . 3 Zhang W. . . 4 Miller D. J. . 5 Davidson I. F. . 6 Prabu J. R. . 7 Yu S. . . 8 Bolhuis D. L. . 9 Kulko E. T. . 10 Vollrath R. . . 11 Haselbach D. . . 12 Stark H. . . 13 Peters J. M. . 14 Brown N. G. . 15 Sidhu S. S. . 16 Schulman B. A. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. USA' _Journal_volume . _Journal_issue . _Journal_ASTM PNASA6 _Journal_ISSN 1091-6490 _Journal_CSD 0040 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Uncharacterized protein, Polyubiquitin-B, Anaphase-promoting complex subunit 2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 entity_3 $entity_3 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 8550.763 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 75 _Mol_residue_sequence ; GMQIFVDTVQWKTITLEVEP SDTIENVKAKIQDKEGIPPD QQRLIFAGKQLEDGRTLSDY NIQKESALILLLTLR ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 MET 3 GLN 4 ILE 5 PHE 6 VAL 7 ASP 8 THR 9 VAL 10 GLN 11 TRP 12 LYS 13 THR 14 ILE 15 THR 16 LEU 17 GLU 18 VAL 19 GLU 20 PRO 21 SER 22 ASP 23 THR 24 ILE 25 GLU 26 ASN 27 VAL 28 LYS 29 ALA 30 LYS 31 ILE 32 GLN 33 ASP 34 LYS 35 GLU 36 GLY 37 ILE 38 PRO 39 PRO 40 ASP 41 GLN 42 GLN 43 ARG 44 LEU 45 ILE 46 PHE 47 ALA 48 GLY 49 LYS 50 GLN 51 LEU 52 GLU 53 ASP 54 GLY 55 ARG 56 THR 57 LEU 58 SER 59 ASP 60 TYR 61 ASN 62 ILE 63 GLN 64 LYS 65 GLU 66 SER 67 ALA 68 LEU 69 ILE 70 LEU 71 LEU 72 LEU 73 THR 74 LEU 75 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 8552.692 _Mol_thiol_state 'not present' _Details . _Residue_count 75 _Mol_residue_sequence ; GMQIFVDTVQWKTITLEVEP SDTIENVKAKIQDKEGIPPD QQRLDFAGKQLEDGRTLSDY NIQKESALILLLTLR ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 MET 3 GLN 4 ILE 5 PHE 6 VAL 7 ASP 8 THR 9 VAL 10 GLN 11 TRP 12 LYS 13 THR 14 ILE 15 THR 16 LEU 17 GLU 18 VAL 19 GLU 20 PRO 21 SER 22 ASP 23 THR 24 ILE 25 GLU 26 ASN 27 VAL 28 LYS 29 ALA 30 LYS 31 ILE 32 GLN 33 ASP 34 LYS 35 GLU 36 GLY 37 ILE 38 PRO 39 PRO 40 ASP 41 GLN 42 GLN 43 ARG 44 LEU 45 ASP 46 PHE 47 ALA 48 GLY 49 LYS 50 GLN 51 LEU 52 GLU 53 ASP 54 GLY 55 ARG 56 THR 57 LEU 58 SER 59 ASP 60 TYR 61 ASN 62 ILE 63 GLN 64 LYS 65 GLU 66 SER 67 ALA 68 LEU 69 ILE 70 LEU 71 LEU 72 LEU 73 THR 74 LEU 75 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_3 _Molecular_mass 10259.662 _Mol_thiol_state 'all free' _Details . _Residue_count 90 _Mol_residue_sequence ; GSESDSGMASQADQKEEELL LFWTYIQAMLTNLESLSLDR IYNMLRMFVVTGPALAEIDL QELQGYLQKKVRDQQLVYSA GVYRLPKNCS ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 GLU 4 SER 5 ASP 6 SER 7 GLY 8 MET 9 ALA 10 SER 11 GLN 12 ALA 13 ASP 14 GLN 15 LYS 16 GLU 17 GLU 18 GLU 19 LEU 20 LEU 21 LEU 22 PHE 23 TRP 24 THR 25 TYR 26 ILE 27 GLN 28 ALA 29 MET 30 LEU 31 THR 32 ASN 33 LEU 34 GLU 35 SER 36 LEU 37 SER 38 LEU 39 ASP 40 ARG 41 ILE 42 TYR 43 ASN 44 MET 45 LEU 46 ARG 47 MET 48 PHE 49 VAL 50 VAL 51 THR 52 GLY 53 PRO 54 ALA 55 LEU 56 ALA 57 GLU 58 ILE 59 ASP 60 LEU 61 GLN 62 GLU 63 LEU 64 GLN 65 GLY 66 TYR 67 LEU 68 GLN 69 LYS 70 LYS 71 VAL 72 ARG 73 ASP 74 GLN 75 GLN 76 LEU 77 VAL 78 TYR 79 SER 80 ALA 81 GLY 82 VAL 83 TYR 84 ARG 85 LEU 86 PRO 87 LYS 88 ASN 89 CYS 90 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens . $entity_2 Human 9606 Eukaryota Metazoa Homo sapiens . $entity_3 Human 9606 Eukaryota Metazoa Homo sapiens 'ANAPC2, APC2, KIAA1406' 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 $entity_1 'recombinant technology' . . . . . $entity_2 'recombinant technology' . . . . . $entity_3 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.5 mM [U-99% 13C; U-99% 15N] WHB, 0.6 mM Ubiquitin Variant, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM '[U-99% 13C; U-99% 15N]' $entity_2 0.5 mM '[U-99% 13C; U-99% 15N]' $entity_3 0.5 mM '[U-99% 13C; U-99% 15N]' 'Ubiquitin Variant' 0.6 mM 'natural abundance' NaCl 100 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TopSpin _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name CNS _Version . loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 600 _Details 'TCI probe' save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 700 _Details 'TCI probe' save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 800 _Details 'TCI probe' 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_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-13C_filtered_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C filtered NOESY' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_HNCACB_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCA_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_21 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_22 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-13C_filtered_NOESY_23 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C filtered NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 7 . pH pressure 1 . atm temperature 308 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 indirect C 13 na Hz -6.625 external indirect . . . 0.25 DSS H 1 protons Hz -26.5 external direct . . . 0 indirect N 15 na Hz 0.265 external indirect . . . -0.1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D CBCA(CO)NH' '3D HNCACB' '3D HCCH-TOCSY' '3D HNCA' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D 1H-13C filtered NOESY' '3D HBHA(CO)NH' '3D H(CCO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 2 MET H H 8.962 0.020 1 2 1 2 MET HA H 4.679 0.020 1 3 1 2 MET HB2 H 1.923 0.020 2 4 1 2 MET HB3 H 2.146 0.020 2 5 1 2 MET HG2 H 2.216 0.020 2 6 1 2 MET HG3 H 2.385 0.020 2 7 1 2 MET HE H 1.752 0.020 1 8 1 2 MET C C 172.864 0.3 1 9 1 2 MET CA C 54.790 0.3 1 10 1 2 MET CB C 34.412 0.3 1 11 1 2 MET CG C 31.679 0.3 1 12 1 2 MET CE C 17.507 0.3 1 13 1 2 MET N N 120.211 0.3 1 14 2 3 GLN H H 8.217 0.020 1 15 2 3 GLN HA H 5.389 0.020 1 16 2 3 GLN HB2 H 1.815 0.020 2 17 2 3 GLN HB3 H 1.924 0.020 2 18 2 3 GLN HG2 H 2.054 0.020 2 19 2 3 GLN HG3 H 2.270 0.020 2 20 2 3 GLN HE21 H 7.482 0.020 1 21 2 3 GLN HE22 H 6.671 0.020 1 22 2 3 GLN C C 175.370 0.3 1 23 2 3 GLN CA C 54.252 0.3 1 24 2 3 GLN CB C 30.517 0.3 1 25 2 3 GLN CG C 33.886 0.3 1 26 2 3 GLN N N 122.435 0.3 1 27 2 3 GLN NE2 N 111.271 0.3 1 28 3 4 ILE H H 8.492 0.020 1 29 3 4 ILE HA H 4.468 0.020 1 30 3 4 ILE HB H 1.961 0.020 1 31 3 4 ILE HG12 H 0.945 0.020 2 32 3 4 ILE HG13 H 1.220 0.020 2 33 3 4 ILE HG2 H 0.755 0.020 1 34 3 4 ILE HD1 H 0.701 0.020 1 35 3 4 ILE C C 172.770 0.3 1 36 3 4 ILE CA C 59.361 0.3 1 37 3 4 ILE CB C 41.466 0.3 1 38 3 4 ILE CG1 C 24.485 0.3 1 39 3 4 ILE CG2 C 17.556 0.3 1 40 3 4 ILE CD1 C 13.686 0.3 1 41 3 4 ILE N N 115.308 0.3 1 42 4 5 PHE H H 8.706 0.020 1 43 4 5 PHE HA H 5.459 0.020 1 44 4 5 PHE HB2 H 2.820 0.020 2 45 4 5 PHE HB3 H 3.207 0.020 2 46 4 5 PHE HD1 H 7.198 0.020 1 47 4 5 PHE HD2 H 7.198 0.020 1 48 4 5 PHE HE1 H 7.444 0.020 1 49 4 5 PHE HE2 H 7.444 0.020 1 50 4 5 PHE HZ H 7.400 0.020 1 51 4 5 PHE C C 174.653 0.3 1 52 4 5 PHE CA C 55.384 0.3 1 53 4 5 PHE CB C 41.106 0.3 1 54 4 5 PHE CD1 C 132.119 0.3 1 55 4 5 PHE CE1 C 131.419 0.3 1 56 4 5 PHE CZ C 129.816 0.3 1 57 4 5 PHE N N 119.304 0.3 1 58 5 6 VAL H H 9.328 0.020 1 59 5 6 VAL HA H 4.641 0.020 1 60 5 6 VAL HB H 2.213 0.020 1 61 5 6 VAL HG1 H 0.813 0.020 2 62 5 6 VAL HG2 H 0.819 0.020 2 63 5 6 VAL C C 174.225 0.3 1 64 5 6 VAL CA C 60.775 0.3 1 65 5 6 VAL CB C 32.995 0.3 1 66 5 6 VAL CG1 C 23.271 0.3 1 67 5 6 VAL CG2 C 20.398 0.3 1 68 5 6 VAL N N 121.895 0.3 1 69 6 7 ASP H H 9.359 0.020 1 70 6 7 ASP HA H 5.481 0.020 1 71 6 7 ASP HB2 H 2.854 0.020 1 72 6 7 ASP HB3 H 2.854 0.020 1 73 6 7 ASP C C 174.819 0.3 1 74 6 7 ASP CA C 53.371 0.3 1 75 6 7 ASP CB C 41.262 0.3 1 76 6 7 ASP N N 130.562 0.3 1 77 7 8 THR H H 9.320 0.020 1 78 7 8 THR HA H 5.187 0.020 1 79 7 8 THR HB H 4.215 0.020 1 80 7 8 THR HG2 H 1.209 0.020 1 81 7 8 THR C C 173.743 0.3 1 82 7 8 THR CA C 61.335 0.3 1 83 7 8 THR CB C 69.948 0.3 1 84 7 8 THR CG2 C 20.698 0.3 1 85 7 8 THR N N 119.443 0.3 1 86 8 9 VAL H H 7.920 0.020 1 87 8 9 VAL HA H 4.428 0.020 1 88 8 9 VAL HB H 1.005 0.020 1 89 8 9 VAL HG1 H 0.081 0.020 2 90 8 9 VAL HG2 H -0.046 0.020 2 91 8 9 VAL C C 173.508 0.3 1 92 8 9 VAL CA C 59.952 0.3 1 93 8 9 VAL CB C 33.101 0.3 1 94 8 9 VAL CG1 C 20.627 0.3 1 95 8 9 VAL CG2 C 20.055 0.3 1 96 8 9 VAL N N 125.053 0.3 1 97 9 10 GLN H H 8.320 0.020 1 98 9 10 GLN HA H 4.693 0.020 1 99 9 10 GLN HB2 H 2.135 0.020 1 100 9 10 GLN HB3 H 2.135 0.020 1 101 9 10 GLN HG2 H 2.505 0.020 1 102 9 10 GLN HG3 H 2.505 0.020 1 103 9 10 GLN HE21 H 7.562 0.020 1 104 9 10 GLN HE22 H 6.682 0.020 1 105 9 10 GLN C C 173.908 0.3 1 106 9 10 GLN CA C 53.728 0.3 1 107 9 10 GLN CB C 29.284 0.3 1 108 9 10 GLN CG C 34.034 0.3 1 109 9 10 GLN N N 124.196 0.3 1 110 9 10 GLN NE2 N 108.859 0.3 1 111 10 11 TRP H H 8.900 0.020 1 112 10 11 TRP HA H 5.418 0.020 1 113 10 11 TRP HB2 H 2.918 0.020 2 114 10 11 TRP HB3 H 3.128 0.020 2 115 10 11 TRP HD1 H 7.200 0.020 1 116 10 11 TRP HE1 H 9.730 0.020 1 117 10 11 TRP HE3 H 7.310 0.020 1 118 10 11 TRP HZ2 H 7.290 0.020 1 119 10 11 TRP HZ3 H 6.910 0.020 1 120 10 11 TRP HH2 H 6.880 0.020 1 121 10 11 TRP C C 175.487 0.3 1 122 10 11 TRP CA C 55.746 0.3 1 123 10 11 TRP CB C 31.662 0.3 1 124 10 11 TRP CD1 C 126.634 0.3 1 125 10 11 TRP CE3 C 120.831 0.3 1 126 10 11 TRP CZ2 C 114.422 0.3 1 127 10 11 TRP CZ3 C 122.117 0.3 1 128 10 11 TRP CH2 C 124.017 0.3 1 129 10 11 TRP N N 125.852 0.3 1 130 10 11 TRP NE1 N 128.287 0.3 1 131 11 12 LYS H H 8.690 0.020 1 132 11 12 LYS HA H 4.685 0.020 1 133 11 12 LYS HB2 H 1.815 0.020 1 134 11 12 LYS HB3 H 1.815 0.020 1 135 11 12 LYS HG2 H 1.347 0.020 2 136 11 12 LYS HG3 H 1.474 0.020 2 137 11 12 LYS HD2 H 1.684 0.020 1 138 11 12 LYS HE2 H 2.932 0.020 1 139 11 12 LYS HE3 H 2.932 0.020 1 140 11 12 LYS C C 175.067 0.3 1 141 11 12 LYS CA C 55.334 0.3 1 142 11 12 LYS CB C 35.540 0.3 1 143 11 12 LYS CG C 24.468 0.3 1 144 11 12 LYS CD C 28.755 0.3 1 145 11 12 LYS CE C 41.054 0.3 1 146 11 12 LYS N N 120.604 0.3 1 147 12 13 THR H H 8.875 0.020 1 148 12 13 THR HA H 5.507 0.020 1 149 12 13 THR HB H 3.901 0.020 1 150 12 13 THR HG2 H 1.336 0.020 1 151 12 13 THR C C 174.220 0.3 1 152 12 13 THR CA C 62.563 0.3 1 153 12 13 THR CB C 70.312 0.3 1 154 12 13 THR CG2 C 21.837 0.3 1 155 12 13 THR N N 124.732 0.3 1 156 13 14 ILE H H 9.581 0.020 1 157 13 14 ILE HA H 4.712 0.020 1 158 13 14 ILE HB H 2.057 0.020 1 159 13 14 ILE HG12 H 1.188 0.020 2 160 13 14 ILE HG13 H 1.595 0.020 2 161 13 14 ILE HG2 H 1.013 0.020 1 162 13 14 ILE HD1 H 0.880 0.020 1 163 13 14 ILE C C 174.498 0.3 1 164 13 14 ILE CA C 59.638 0.3 1 165 13 14 ILE CB C 41.057 0.3 1 166 13 14 ILE CG1 C 27.119 0.3 1 167 13 14 ILE CG2 C 17.280 0.3 1 168 13 14 ILE CD1 C 14.172 0.3 1 169 13 14 ILE N N 127.145 0.3 1 170 14 15 THR H H 8.570 0.020 1 171 14 15 THR HA H 5.106 0.020 1 172 14 15 THR HB H 4.098 0.020 1 173 14 15 THR HG2 H 1.188 0.020 1 174 14 15 THR C C 173.358 0.3 1 175 14 15 THR CA C 61.296 0.3 1 176 14 15 THR CB C 69.696 0.3 1 177 14 15 THR CG2 C 21.311 0.3 1 178 14 15 THR N N 119.360 0.3 1 179 15 16 LEU H H 8.703 0.020 1 180 15 16 LEU HA H 4.872 0.020 1 181 15 16 LEU HB2 H 1.412 0.020 1 182 15 16 LEU HB3 H 1.412 0.020 1 183 15 16 LEU HG H 1.530 0.020 1 184 15 16 LEU HD1 H 0.871 0.020 2 185 15 16 LEU HD2 H 0.838 0.020 2 186 15 16 LEU C C 174.423 0.3 1 187 15 16 LEU CA C 52.669 0.3 1 188 15 16 LEU CB C 46.941 0.3 1 189 15 16 LEU CG C 26.263 0.3 1 190 15 16 LEU CD1 C 24.431 0.3 1 191 15 16 LEU CD2 C 26.235 0.3 1 192 15 16 LEU N N 124.824 0.3 1 193 16 17 GLU H H 8.211 0.020 1 194 16 17 GLU HA H 4.973 0.020 1 195 16 17 GLU HB2 H 2.006 0.020 2 196 16 17 GLU HB3 H 2.058 0.020 2 197 16 17 GLU HG2 H 2.244 0.020 1 198 16 17 GLU HG3 H 2.244 0.020 1 199 16 17 GLU C C 175.723 0.3 1 200 16 17 GLU CA C 55.588 0.3 1 201 16 17 GLU CB C 29.748 0.3 1 202 16 17 GLU CG C 36.243 0.3 1 203 16 17 GLU N N 122.644 0.3 1 204 17 18 VAL H H 8.724 0.020 1 205 17 18 VAL HA H 4.794 0.020 1 206 17 18 VAL HB H 2.473 0.020 1 207 17 18 VAL HG1 H 0.824 0.020 2 208 17 18 VAL HG2 H 0.585 0.020 2 209 17 18 VAL C C 173.496 0.3 1 210 17 18 VAL CA C 58.558 0.3 1 211 17 18 VAL CB C 36.057 0.3 1 212 17 18 VAL CG1 C 22.184 0.3 1 213 17 18 VAL CG2 C 18.834 0.3 1 214 17 18 VAL N N 117.146 0.3 1 215 18 19 GLU H H 8.601 0.020 1 216 18 19 GLU HA H 5.046 0.020 1 217 18 19 GLU HB2 H 1.781 0.020 2 218 18 19 GLU HB3 H 2.213 0.020 2 219 18 19 GLU HG2 H 2.280 0.020 2 220 18 19 GLU HG3 H 2.394 0.020 2 221 18 19 GLU C C 175.786 0.3 1 222 18 19 GLU CA C 53.273 0.3 1 223 18 19 GLU CB C 31.204 0.3 1 224 18 19 GLU CG C 35.552 0.3 1 225 18 19 GLU N N 118.536 0.3 1 226 19 20 PRO HA H 4.233 0.020 1 227 19 20 PRO HB2 H 2.102 0.020 2 228 19 20 PRO HB3 H 2.514 0.020 2 229 19 20 PRO HG2 H 2.179 0.020 2 230 19 20 PRO HG3 H 2.293 0.020 2 231 19 20 PRO HD2 H 3.901 0.020 2 232 19 20 PRO HD3 H 4.058 0.020 2 233 19 20 PRO C C 175.197 0.3 1 234 19 20 PRO CA C 65.276 0.3 1 235 19 20 PRO CB C 31.253 0.3 1 236 19 20 PRO CG C 27.691 0.3 1 237 19 20 PRO CD C 50.387 0.3 1 238 19 20 PRO N N 117.883 0.3 1 239 20 21 SER H H 7.184 0.020 1 240 20 21 SER HA H 4.491 0.020 1 241 20 21 SER HB2 H 3.903 0.020 2 242 20 21 SER HB3 H 4.253 0.020 2 243 20 21 SER C C 174.265 0.3 1 244 20 21 SER CA C 57.058 0.3 1 245 20 21 SER CB C 63.257 0.3 1 246 20 21 SER N N 104.194 0.3 1 247 21 22 ASP H H 8.100 0.020 1 248 21 22 ASP HA H 4.780 0.020 1 249 21 22 ASP HB2 H 2.622 0.020 2 250 21 22 ASP HB3 H 3.041 0.020 2 251 21 22 ASP C C 176.149 0.3 1 252 21 22 ASP CA C 55.491 0.3 1 253 21 22 ASP CB C 40.735 0.3 1 254 21 22 ASP N N 123.947 0.3 1 255 22 23 THR H H 7.912 0.020 1 256 22 23 THR HA H 5.039 0.020 1 257 22 23 THR HB H 4.913 0.020 1 258 22 23 THR HG2 H 1.370 0.020 1 259 22 23 THR C C 176.424 0.3 1 260 22 23 THR CA C 59.328 0.3 1 261 22 23 THR CB C 70.932 0.3 1 262 22 23 THR CG2 C 21.955 0.3 1 263 22 23 THR N N 109.442 0.3 1 264 23 24 ILE H H 8.627 0.020 1 265 23 24 ILE HA H 3.770 0.020 1 266 23 24 ILE HB H 2.642 0.020 1 267 23 24 ILE HG12 H 1.412 0.020 2 268 23 24 ILE HG13 H 2.005 0.020 2 269 23 24 ILE HG2 H 0.899 0.020 1 270 23 24 ILE HD1 H 0.689 0.020 1 271 23 24 ILE C C 178.546 0.3 1 272 23 24 ILE CA C 62.165 0.3 1 273 23 24 ILE CB C 34.146 0.3 1 274 23 24 ILE CG1 C 27.789 0.3 1 275 23 24 ILE CG2 C 17.967 0.3 1 276 23 24 ILE CD1 C 9.324 0.3 1 277 23 24 ILE N N 121.891 0.3 1 278 24 25 GLU H H 10.018 0.020 1 279 24 25 GLU HA H 4.001 0.020 1 280 24 25 GLU HB2 H 2.138 0.020 1 281 24 25 GLU HB3 H 2.138 0.020 1 282 24 25 GLU HG2 H 2.429 0.020 1 283 24 25 GLU HG3 H 2.429 0.020 1 284 24 25 GLU C C 178.521 0.3 1 285 24 25 GLU CA C 60.243 0.3 1 286 24 25 GLU CB C 28.564 0.3 1 287 24 25 GLU CG C 35.725 0.3 1 288 24 25 GLU N N 121.504 0.3 1 289 25 26 ASN H H 7.999 0.020 1 290 25 26 ASN HA H 4.644 0.020 1 291 25 26 ASN HB2 H 2.925 0.020 2 292 25 26 ASN HB3 H 3.327 0.020 2 293 25 26 ASN HD21 H 7.917 0.020 1 294 25 26 ASN HD22 H 6.952 0.020 1 295 25 26 ASN C C 177.957 0.3 1 296 25 26 ASN CA C 55.457 0.3 1 297 25 26 ASN CB C 38.117 0.3 1 298 25 26 ASN N N 121.089 0.3 1 299 25 26 ASN ND2 N 109.812 0.3 1 300 26 27 VAL H H 8.271 0.020 1 301 26 27 VAL HA H 3.522 0.020 1 302 26 27 VAL HB H 2.458 0.020 1 303 26 27 VAL HG1 H 1.098 0.020 2 304 26 27 VAL HG2 H 0.829 0.020 2 305 26 27 VAL C C 177.488 0.3 1 306 26 27 VAL CA C 67.529 0.3 1 307 26 27 VAL CB C 30.635 0.3 1 308 26 27 VAL CG1 C 23.419 0.3 1 309 26 27 VAL CG2 C 20.906 0.3 1 310 26 27 VAL N N 122.594 0.3 1 311 27 28 LYS H H 8.619 0.020 1 312 27 28 LYS HA H 4.731 0.020 1 313 27 28 LYS HB2 H 1.557 0.020 2 314 27 28 LYS HB3 H 1.605 0.020 2 315 27 28 LYS HG2 H 1.746 0.020 1 316 27 28 LYS HG3 H 1.746 0.020 1 317 27 28 LYS HD2 H 1.592 0.020 1 318 27 28 LYS HD3 H 1.592 0.020 1 319 27 28 LYS HE2 H 3.091 0.020 2 320 27 28 LYS HE3 H 3.158 0.020 2 321 27 28 LYS C C 180.240 0.3 1 322 27 28 LYS CA C 59.017 0.3 1 323 27 28 LYS CB C 33.429 0.3 1 324 27 28 LYS CG C 27.217 0.3 1 325 27 28 LYS CD C 29.814 0.3 1 326 27 28 LYS CE C 41.895 0.3 1 327 27 28 LYS N N 119.198 0.3 1 328 28 29 ALA H H 8.054 0.020 1 329 28 29 ALA HA H 4.271 0.020 1 330 28 29 ALA HB H 1.728 0.020 1 331 28 29 ALA C C 179.959 0.3 1 332 28 29 ALA CA C 55.040 0.3 1 333 28 29 ALA CB C 17.522 0.3 1 334 28 29 ALA N N 123.234 0.3 1 335 29 30 LYS H H 8.116 0.020 1 336 29 30 LYS HA H 4.294 0.020 1 337 29 30 LYS HB2 H 2.026 0.020 2 338 29 30 LYS HB3 H 2.255 0.020 2 339 29 30 LYS HG2 H 1.911 0.020 1 340 29 30 LYS HG3 H 1.911 0.020 1 341 29 30 LYS HD2 H 1.593 0.020 1 342 29 30 LYS HD3 H 1.593 0.020 1 343 29 30 LYS HE2 H 3.144 0.020 1 344 29 30 LYS HE3 H 3.144 0.020 1 345 29 30 LYS C C 179.842 0.3 1 346 29 30 LYS CA C 59.591 0.3 1 347 29 30 LYS CB C 33.000 0.3 1 348 29 30 LYS CG C 26.189 0.3 1 349 29 30 LYS CD C 29.999 0.3 1 350 29 30 LYS CE C 41.733 0.3 1 351 29 30 LYS N N 120.840 0.3 1 352 30 31 ILE H H 8.429 0.020 1 353 30 31 ILE HA H 3.605 0.020 1 354 30 31 ILE HB H 2.398 0.020 1 355 30 31 ILE HG12 H 0.820 0.020 2 356 30 31 ILE HG13 H 2.119 0.020 2 357 30 31 ILE HG2 H 0.796 0.020 1 358 30 31 ILE HD1 H 0.970 0.020 1 359 30 31 ILE C C 177.853 0.3 1 360 30 31 ILE CA C 65.940 0.3 1 361 30 31 ILE CB C 36.694 0.3 1 362 30 31 ILE CG1 C 30.893 0.3 1 363 30 31 ILE CG2 C 16.973 0.3 1 364 30 31 ILE CD1 C 13.995 0.3 1 365 30 31 ILE N N 121.911 0.3 1 366 31 32 GLN H H 8.605 0.020 1 367 31 32 GLN HA H 3.962 0.020 1 368 31 32 GLN HB2 H 2.103 0.020 2 369 31 32 GLN HB3 H 2.569 0.020 2 370 31 32 GLN HG2 H 2.045 0.020 2 371 31 32 GLN HG3 H 2.389 0.020 2 372 31 32 GLN HE21 H 7.645 0.020 1 373 31 32 GLN HE22 H 6.814 0.020 1 374 31 32 GLN C C 178.714 0.3 1 375 31 32 GLN CA C 59.897 0.3 1 376 31 32 GLN CB C 27.514 0.3 1 377 31 32 GLN CG C 33.577 0.3 1 378 31 32 GLN N N 123.666 0.3 1 379 31 32 GLN NE2 N 109.860 0.3 1 380 32 33 ASP H H 8.251 0.020 1 381 32 33 ASP HA H 4.443 0.020 1 382 32 33 ASP HB2 H 2.847 0.020 2 383 32 33 ASP HB3 H 2.935 0.020 2 384 32 33 ASP C C 177.024 0.3 1 385 32 33 ASP CA C 57.133 0.3 1 386 32 33 ASP CB C 40.985 0.3 1 387 32 33 ASP N N 120.318 0.3 1 388 33 34 LYS H H 7.719 0.020 1 389 33 34 LYS HA H 4.386 0.020 1 390 33 34 LYS HB2 H 2.010 0.020 1 391 33 34 LYS HB3 H 2.010 0.020 1 392 33 34 LYS HG2 H 1.722 0.020 1 393 33 34 LYS HG3 H 1.722 0.020 1 394 33 34 LYS HD2 H 1.834 0.020 1 395 33 34 LYS HD3 H 1.834 0.020 1 396 33 34 LYS HE2 H 3.273 0.020 1 397 33 34 LYS HE3 H 3.273 0.020 1 398 33 34 LYS C C 177.571 0.3 1 399 33 34 LYS CA C 58.170 0.3 1 400 33 34 LYS CB C 33.919 0.3 1 401 33 34 LYS CG C 24.915 0.3 1 402 33 34 LYS CD C 28.968 0.3 1 403 33 34 LYS CE C 41.780 0.3 1 404 33 34 LYS N N 116.228 0.3 1 405 34 35 GLU H H 8.742 0.020 1 406 34 35 GLU HA H 4.688 0.020 1 407 34 35 GLU HB2 H 1.785 0.020 1 408 34 35 GLU HB3 H 1.785 0.020 1 409 34 35 GLU HG2 H 1.843 0.020 2 410 34 35 GLU HG3 H 2.327 0.020 2 411 34 35 GLU C C 177.571 0.3 1 412 34 35 GLU CA C 55.003 0.3 1 413 34 35 GLU CB C 32.925 0.3 1 414 34 35 GLU CG C 35.792 0.3 1 415 34 35 GLU N N 114.230 0.3 1 416 35 36 GLY H H 8.517 0.020 1 417 35 36 GLY HA2 H 4.027 0.020 2 418 35 36 GLY HA3 H 4.244 0.020 2 419 35 36 GLY C C 173.702 0.3 1 420 35 36 GLY CA C 45.729 0.3 1 421 35 36 GLY N N 109.134 0.3 1 422 36 37 ILE H H 6.278 0.020 1 423 36 37 ILE HA H 4.483 0.020 1 424 36 37 ILE HB H 1.537 0.020 1 425 36 37 ILE HG12 H 1.194 0.020 2 426 36 37 ILE HG13 H 1.474 0.020 2 427 36 37 ILE HG2 H 1.040 0.020 1 428 36 37 ILE HD1 H 0.864 0.020 1 429 36 37 ILE C C 173.048 0.3 1 430 36 37 ILE CA C 57.531 0.3 1 431 36 37 ILE CB C 40.096 0.3 1 432 36 37 ILE CG1 C 26.701 0.3 1 433 36 37 ILE CG2 C 18.150 0.3 1 434 36 37 ILE CD1 C 13.075 0.3 1 435 36 37 ILE N N 120.784 0.3 1 436 37 38 PRO HA H 4.578 0.020 1 437 37 38 PRO HB2 H 2.113 0.020 2 438 37 38 PRO HB3 H 2.517 0.020 2 439 37 38 PRO HG2 H 2.147 0.020 1 440 37 38 PRO HG3 H 2.147 0.020 1 441 37 38 PRO HD2 H 3.671 0.020 2 442 37 38 PRO HD3 H 4.286 0.020 2 443 37 38 PRO CA C 61.194 0.3 1 444 37 38 PRO CB C 31.379 0.3 1 445 37 38 PRO CG C 27.799 0.3 1 446 37 38 PRO CD C 50.793 0.3 1 447 38 39 PRO HA H 4.256 0.020 1 448 38 39 PRO HB2 H 2.126 0.020 2 449 38 39 PRO HB3 H 2.343 0.020 2 450 38 39 PRO HG2 H 1.771 0.020 2 451 38 39 PRO HG3 H 2.279 0.020 2 452 38 39 PRO HD2 H 3.867 0.020 1 453 38 39 PRO HD3 H 3.867 0.020 1 454 38 39 PRO C C 178.171 0.3 1 455 38 39 PRO CA C 65.666 0.3 1 456 38 39 PRO CB C 32.371 0.3 1 457 38 39 PRO CG C 27.307 0.3 1 458 38 39 PRO CD C 50.764 0.3 1 459 39 40 ASP H H 8.571 0.020 1 460 39 40 ASP HA H 4.504 0.020 1 461 39 40 ASP HB2 H 2.800 0.020 1 462 39 40 ASP HB3 H 2.800 0.020 1 463 39 40 ASP C C 176.700 0.3 1 464 39 40 ASP CA C 55.407 0.3 1 465 39 40 ASP CB C 39.638 0.3 1 466 39 40 ASP N N 113.538 0.3 1 467 40 41 GLN H H 7.804 0.020 1 468 40 41 GLN HA H 4.566 0.020 1 469 40 41 GLN HB2 H 2.538 0.020 1 470 40 41 GLN HB3 H 2.538 0.020 1 471 40 41 GLN HG2 H 2.480 0.020 1 472 40 41 GLN HG3 H 2.480 0.020 1 473 40 41 GLN HE21 H 7.660 0.020 1 474 40 41 GLN HE22 H 6.776 0.020 1 475 40 41 GLN C C 174.643 0.3 1 476 40 41 GLN CA C 55.104 0.3 1 477 40 41 GLN CB C 29.693 0.3 1 478 40 41 GLN CG C 33.193 0.3 1 479 40 41 GLN N N 117.364 0.3 1 480 40 41 GLN NE2 N 110.975 0.3 1 481 41 42 GLN H H 7.432 0.020 1 482 41 42 GLN HA H 4.280 0.020 1 483 41 42 GLN HB2 H 2.010 0.020 1 484 41 42 GLN HB3 H 2.010 0.020 1 485 41 42 GLN HG2 H 1.762 0.020 2 486 41 42 GLN HG3 H 2.649 0.020 2 487 41 42 GLN HE21 H 6.616 0.020 1 488 41 42 GLN HE22 H 6.143 0.020 1 489 41 42 GLN C C 175.511 0.3 1 490 41 42 GLN CA C 54.681 0.3 1 491 41 42 GLN CB C 31.191 0.3 1 492 41 42 GLN CG C 33.011 0.3 1 493 41 42 GLN N N 117.484 0.3 1 494 41 42 GLN NE2 N 104.059 0.3 1 495 42 43 ARG H H 7.817 0.020 1 496 42 43 ARG HA H 4.646 0.020 1 497 42 43 ARG HB2 H 1.894 0.020 1 498 42 43 ARG HB3 H 1.894 0.020 1 499 42 43 ARG HG2 H 1.676 0.020 1 500 42 43 ARG HG3 H 1.676 0.020 1 501 42 43 ARG HD2 H 3.707 0.020 1 502 42 43 ARG HD3 H 3.707 0.020 1 503 42 43 ARG C C 173.496 0.3 1 504 42 43 ARG CA C 54.997 0.3 1 505 42 43 ARG CB C 29.797 0.3 1 506 42 43 ARG CG C 26.670 0.3 1 507 42 43 ARG CD C 42.452 0.3 1 508 42 43 ARG N N 123.215 0.3 1 509 43 44 LEU H H 8.774 0.020 1 510 43 44 LEU HA H 5.447 0.020 1 511 43 44 LEU HB2 H 1.314 0.020 2 512 43 44 LEU HB3 H 1.663 0.020 2 513 43 44 LEU HG H 1.589 0.020 1 514 43 44 LEU HD1 H 0.922 0.020 1 515 43 44 LEU C C 175.472 0.3 1 516 43 44 LEU CA C 53.223 0.3 1 517 43 44 LEU CB C 45.191 0.3 1 518 43 44 LEU CG C 26.700 0.3 1 519 43 44 LEU CD1 C 24.418 0.3 1 520 43 44 LEU N N 124.953 0.3 1 521 44 45 ILE H H 9.490 0.020 1 522 44 45 ILE HA H 5.038 0.020 1 523 44 45 ILE HB H 1.736 0.020 1 524 44 45 ILE HG12 H 1.126 0.020 2 525 44 45 ILE HG13 H 1.281 0.020 2 526 44 45 ILE HG2 H 0.686 0.020 1 527 44 45 ILE HD1 H 0.679 0.020 1 528 44 45 ILE C C 175.329 0.3 1 529 44 45 ILE CA C 58.907 0.3 1 530 44 45 ILE CB C 41.149 0.3 1 531 44 45 ILE CG1 C 27.745 0.3 1 532 44 45 ILE CG2 C 17.874 0.3 1 533 44 45 ILE CD1 C 12.806 0.3 1 534 44 45 ILE N N 123.915 0.3 1 535 45 46 PHE H H 8.820 0.020 1 536 45 46 PHE HA H 5.035 0.020 1 537 45 46 PHE HB2 H 2.880 0.020 2 538 45 46 PHE HB3 H 3.123 0.020 2 539 45 46 PHE HD1 H 7.460 0.020 1 540 45 46 PHE HD2 H 7.460 0.020 1 541 45 46 PHE HE1 H 7.616 0.020 1 542 45 46 PHE HE2 H 7.616 0.020 1 543 45 46 PHE HZ H 7.670 0.020 1 544 45 46 PHE C C 174.101 0.3 1 545 45 46 PHE CA C 56.866 0.3 1 546 45 46 PHE CB C 43.681 0.3 1 547 45 46 PHE CD1 C 132.134 0.3 1 548 45 46 PHE CE1 C 132.299 0.3 1 549 45 46 PHE CZ C 130.119 0.3 1 550 45 46 PHE N N 125.561 0.3 1 551 46 47 ALA H H 8.681 0.020 1 552 46 47 ALA HA H 3.685 0.020 1 553 46 47 ALA HB H 0.991 0.020 1 554 46 47 ALA C C 176.876 0.3 1 555 46 47 ALA CA C 52.364 0.3 1 556 46 47 ALA CB C 16.396 0.3 1 557 46 47 ALA N N 131.731 0.3 1 558 47 48 GLY H H 8.280 0.020 1 559 47 48 GLY HA2 H 3.490 0.020 2 560 47 48 GLY HA3 H 4.029 0.020 2 561 47 48 GLY C C 173.160 0.3 1 562 47 48 GLY CA C 45.444 0.3 1 563 47 48 GLY N N 102.549 0.3 1 564 48 49 LYS H H 7.859 0.020 1 565 48 49 LYS HA H 4.344 0.020 1 566 48 49 LYS HB2 H 1.602 0.020 1 567 48 49 LYS HB3 H 1.602 0.020 1 568 48 49 LYS HG2 H 1.529 0.020 1 569 48 49 LYS HG3 H 1.529 0.020 1 570 48 49 LYS HD2 H 1.881 0.020 1 571 48 49 LYS HD3 H 1.881 0.020 1 572 48 49 LYS HE2 H 3.098 0.020 1 573 48 49 LYS HE3 H 3.098 0.020 1 574 48 49 LYS C C 174.260 0.3 1 575 48 49 LYS CA C 54.120 0.3 1 576 48 49 LYS CB C 34.565 0.3 1 577 48 49 LYS CG C 24.066 0.3 1 578 48 49 LYS CD C 28.774 0.3 1 579 48 49 LYS CE C 42.577 0.3 1 580 48 49 LYS N N 119.144 0.3 1 581 49 50 GLN H H 8.651 0.020 1 582 49 50 GLN HA H 4.731 0.020 1 583 49 50 GLN HB2 H 1.939 0.020 1 584 49 50 GLN HB3 H 1.939 0.020 1 585 49 50 GLN HG2 H 2.176 0.020 2 586 49 50 GLN HG3 H 2.276 0.020 2 587 49 50 GLN HE21 H 7.262 0.020 1 588 49 50 GLN HE22 H 6.823 0.020 1 589 49 50 GLN C C 175.560 0.3 1 590 49 50 GLN CA C 55.628 0.3 1 591 49 50 GLN CB C 27.601 0.3 1 592 49 50 GLN CG C 33.919 0.3 1 593 49 50 GLN N N 122.914 0.3 1 594 49 50 GLN NE2 N 110.109 0.3 1 595 50 51 LEU H H 8.631 0.020 1 596 50 51 LEU HA H 4.176 0.020 1 597 50 51 LEU HB2 H 1.168 0.020 2 598 50 51 LEU HB3 H 1.572 0.020 2 599 50 51 LEU HG H 1.533 0.020 1 600 50 51 LEU HD1 H 0.614 0.020 2 601 50 51 LEU HD2 H -0.037 0.020 2 602 50 51 LEU C C 176.529 0.3 1 603 50 51 LEU CA C 54.293 0.3 1 604 50 51 LEU CB C 40.940 0.3 1 605 50 51 LEU CG C 25.359 0.3 1 606 50 51 LEU CD1 C 25.573 0.3 1 607 50 51 LEU CD2 C 19.395 0.3 1 608 50 51 LEU N N 125.920 0.3 1 609 51 52 GLU H H 8.396 0.020 1 610 51 52 GLU HA H 4.573 0.020 1 611 51 52 GLU HB2 H 2.095 0.020 1 612 51 52 GLU HB3 H 2.095 0.020 1 613 51 52 GLU HG2 H 2.425 0.020 2 614 51 52 GLU HG3 H 2.521 0.020 2 615 51 52 GLU C C 175.302 0.3 1 616 51 52 GLU CA C 55.715 0.3 1 617 51 52 GLU CB C 31.891 0.3 1 618 51 52 GLU CG C 36.313 0.3 1 619 51 52 GLU N N 123.245 0.3 1 620 52 53 ASP H H 8.220 0.020 1 621 52 53 ASP HA H 4.478 0.020 1 622 52 53 ASP HB2 H 2.717 0.020 1 623 52 53 ASP HB3 H 2.717 0.020 1 624 52 53 ASP C C 177.302 0.3 1 625 52 53 ASP CA C 56.662 0.3 1 626 52 53 ASP CB C 40.735 0.3 1 627 52 53 ASP N N 120.752 0.3 1 628 53 54 GLY H H 9.513 0.020 1 629 53 54 GLY HA2 H 4.205 0.020 1 630 53 54 GLY HA3 H 4.205 0.020 1 631 53 54 GLY CA C 44.982 0.3 1 632 53 54 GLY N N 107.415 0.3 1 633 54 55 ARG H H 7.525 0.020 1 634 54 55 ARG HA H 4.774 0.020 1 635 54 55 ARG HB2 H 2.154 0.020 2 636 54 55 ARG HB3 H 2.354 0.020 2 637 54 55 ARG HG2 H 1.718 0.020 2 638 54 55 ARG HG3 H 1.925 0.020 2 639 54 55 ARG HD2 H 3.171 0.020 2 640 54 55 ARG HD3 H 3.235 0.020 2 641 54 55 ARG C C 175.042 0.3 1 642 54 55 ARG CA C 54.142 0.3 1 643 54 55 ARG CB C 32.337 0.3 1 644 54 55 ARG CG C 27.253 0.3 1 645 54 55 ARG CD C 42.208 0.3 1 646 54 55 ARG N N 119.355 0.3 1 647 55 56 THR H H 8.900 0.020 1 648 55 56 THR HA H 5.329 0.020 1 649 55 56 THR HB H 4.611 0.020 1 650 55 56 THR HG2 H 1.253 0.020 1 651 55 56 THR C C 176.190 0.3 1 652 55 56 THR CA C 59.618 0.3 1 653 55 56 THR CB C 72.127 0.3 1 654 55 56 THR CG2 C 22.010 0.3 1 655 55 56 THR N N 109.020 0.3 1 656 56 57 LEU H H 8.319 0.020 1 657 56 57 LEU HA H 4.158 0.020 1 658 56 57 LEU HB2 H 1.325 0.020 2 659 56 57 LEU HB3 H 2.169 0.020 2 660 56 57 LEU HG H 1.866 0.020 1 661 56 57 LEU HD1 H 0.894 0.020 2 662 56 57 LEU HD2 H 0.735 0.020 2 663 56 57 LEU C C 180.337 0.3 1 664 56 57 LEU CA C 58.495 0.3 1 665 56 57 LEU CB C 40.064 0.3 1 666 56 57 LEU CG C 26.337 0.3 1 667 56 57 LEU CD1 C 26.367 0.3 1 668 56 57 LEU CD2 C 22.736 0.3 1 669 56 57 LEU N N 118.152 0.3 1 670 57 58 SER H H 8.417 0.020 1 671 57 58 SER HA H 4.375 0.020 1 672 57 58 SER HB2 H 3.880 0.020 2 673 57 58 SER HB3 H 3.966 0.020 2 674 57 58 SER C C 177.737 0.3 1 675 57 58 SER CA C 60.916 0.3 1 676 57 58 SER CB C 62.514 0.3 1 677 57 58 SER N N 113.289 0.3 1 678 58 59 ASP H H 8.000 0.020 1 679 58 59 ASP HA H 4.396 0.020 1 680 58 59 ASP HB2 H 2.378 0.020 2 681 58 59 ASP HB3 H 3.065 0.020 2 682 58 59 ASP C C 177.067 0.3 1 683 58 59 ASP CA C 57.180 0.3 1 684 58 59 ASP CB C 40.207 0.3 1 685 58 59 ASP N N 124.551 0.3 1 686 59 60 TYR H H 7.363 0.020 1 687 59 60 TYR HA H 4.776 0.020 1 688 59 60 TYR HB2 H 2.632 0.020 2 689 59 60 TYR HB3 H 3.571 0.020 2 690 59 60 TYR HD1 H 7.374 0.020 1 691 59 60 TYR HD2 H 7.374 0.020 1 692 59 60 TYR HE1 H 7.007 0.020 1 693 59 60 TYR HE2 H 7.007 0.020 1 694 59 60 TYR C C 174.340 0.3 1 695 59 60 TYR CA C 57.901 0.3 1 696 59 60 TYR CB C 39.726 0.3 1 697 59 60 TYR CD1 C 133.638 0.3 1 698 59 60 TYR CE1 C 118.820 0.3 1 699 59 60 TYR N N 115.822 0.3 1 700 60 61 ASN H H 8.213 0.020 1 701 60 61 ASN HA H 4.454 0.020 1 702 60 61 ASN HB2 H 2.937 0.020 2 703 60 61 ASN HB3 H 3.419 0.020 2 704 60 61 ASN HD21 H 7.566 0.020 1 705 60 61 ASN HD22 H 6.859 0.020 1 706 60 61 ASN C C 173.830 0.3 1 707 60 61 ASN CA C 54.116 0.3 1 708 60 61 ASN CB C 37.121 0.3 1 709 60 61 ASN N N 115.717 0.3 1 710 60 61 ASN ND2 N 111.287 0.3 1 711 61 62 ILE H H 7.342 0.020 1 712 61 62 ILE HA H 3.498 0.020 1 713 61 62 ILE HB H 1.491 0.020 1 714 61 62 ILE HG12 H -0.221 0.020 2 715 61 62 ILE HG13 H 1.172 0.020 2 716 61 62 ILE HG2 H 0.620 0.020 1 717 61 62 ILE HD1 H 0.491 0.020 1 718 61 62 ILE C C 174.101 0.3 1 719 61 62 ILE CA C 62.232 0.3 1 720 61 62 ILE CB C 36.615 0.3 1 721 61 62 ILE CG1 C 28.161 0.3 1 722 61 62 ILE CG2 C 17.216 0.3 1 723 61 62 ILE CD1 C 13.891 0.3 1 724 61 62 ILE N N 119.372 0.3 1 725 62 63 GLN H H 7.877 0.020 1 726 62 63 GLN HA H 4.646 0.020 1 727 62 63 GLN HB2 H 1.984 0.020 1 728 62 63 GLN HB3 H 1.984 0.020 1 729 62 63 GLN HG2 H 2.428 0.020 1 730 62 63 GLN HG3 H 2.428 0.020 1 731 62 63 GLN HE21 H 7.339 0.020 1 732 62 63 GLN HE22 H 6.846 0.020 1 733 62 63 GLN C C 175.026 0.3 1 734 62 63 GLN CA C 53.625 0.3 1 735 62 63 GLN CB C 31.623 0.3 1 736 62 63 GLN CG C 33.083 0.3 1 737 62 63 GLN N N 125.059 0.3 1 738 62 63 GLN NE2 N 111.942 0.3 1 739 63 64 LYS H H 8.377 0.020 1 740 63 64 LYS HA H 4.069 0.020 1 741 63 64 LYS HB2 H 1.991 0.020 2 742 63 64 LYS HB3 H 2.329 0.020 2 743 63 64 LYS HG2 H 1.655 0.020 1 744 63 64 LYS HG3 H 1.655 0.020 1 745 63 64 LYS HD2 H 1.683 0.020 1 746 63 64 LYS HD3 H 1.683 0.020 1 747 63 64 LYS HE3 H 2.936 0.020 1 748 63 64 LYS C C 176.015 0.3 1 749 63 64 LYS CA C 58.220 0.3 1 750 63 64 LYS CB C 32.046 0.3 1 751 63 64 LYS CG C 24.180 0.3 1 752 63 64 LYS CD C 29.339 0.3 1 753 63 64 LYS CE C 41.613 0.3 1 754 63 64 LYS N N 120.053 0.3 1 755 64 65 GLU H H 9.255 0.020 1 756 64 65 GLU HA H 3.551 0.020 1 757 64 65 GLU HB2 H 2.516 0.020 2 758 64 65 GLU HB3 H 2.612 0.020 2 759 64 65 GLU HG2 H 2.345 0.020 1 760 64 65 GLU HG3 H 2.345 0.020 1 761 64 65 GLU C C 174.978 0.3 1 762 64 65 GLU CA C 58.591 0.3 1 763 64 65 GLU CB C 26.422 0.3 1 764 64 65 GLU CG C 37.367 0.3 1 765 64 65 GLU N N 116.073 0.3 1 766 65 66 SER H H 8.005 0.020 1 767 65 66 SER HA H 4.657 0.020 1 768 65 66 SER HB2 H 3.838 0.020 2 769 65 66 SER HB3 H 3.954 0.020 2 770 65 66 SER C C 171.060 0.3 1 771 65 66 SER CA C 60.794 0.3 1 772 65 66 SER CB C 64.733 0.3 1 773 65 66 SER N N 115.844 0.3 1 774 66 67 ALA H H 8.541 0.020 1 775 66 67 ALA HA H 5.722 0.020 1 776 66 67 ALA HB H 1.585 0.020 1 777 66 67 ALA C C 176.429 0.3 1 778 66 67 ALA CA C 50.209 0.3 1 779 66 67 ALA CB C 21.041 0.3 1 780 66 67 ALA N N 123.767 0.3 1 781 67 68 LEU H H 9.153 0.020 1 782 67 68 LEU HA H 5.111 0.020 1 783 67 68 LEU HB2 H 1.756 0.020 2 784 67 68 LEU HB3 H 1.804 0.020 2 785 67 68 LEU HG H 1.884 0.020 1 786 67 68 LEU HD1 H 0.942 0.020 2 787 67 68 LEU HD2 H 0.784 0.020 2 788 67 68 LEU C C 175.217 0.3 1 789 67 68 LEU CA C 53.877 0.3 1 790 67 68 LEU CB C 44.197 0.3 1 791 67 68 LEU CG C 28.958 0.3 1 792 67 68 LEU CD1 C 24.420 0.3 1 793 67 68 LEU CD2 C 25.282 0.3 1 794 67 68 LEU N N 123.994 0.3 1 795 68 69 ILE H H 8.870 0.020 1 796 68 69 ILE HA H 4.950 0.020 1 797 68 69 ILE HB H 1.730 0.020 1 798 68 69 ILE HG12 H 0.952 0.020 2 799 68 69 ILE HG13 H 1.281 0.020 2 800 68 69 ILE HG2 H 0.790 0.020 1 801 68 69 ILE HD1 H 1.108 0.020 1 802 68 69 ILE C C 173.511 0.3 1 803 68 69 ILE CA C 59.764 0.3 1 804 68 69 ILE CB C 40.723 0.3 1 805 68 69 ILE CG1 C 28.214 0.3 1 806 68 69 ILE CG2 C 17.146 0.3 1 807 68 69 ILE CD1 C 13.282 0.3 1 808 68 69 ILE N N 121.852 0.3 1 809 69 70 LEU H H 8.820 0.020 1 810 69 70 LEU HA H 5.327 0.020 1 811 69 70 LEU HB2 H 1.165 0.020 2 812 69 70 LEU HB3 H 1.789 0.020 2 813 69 70 LEU HG H 1.508 0.020 1 814 69 70 LEU HD1 H 0.929 0.020 1 815 69 70 LEU C C 173.750 0.3 1 816 69 70 LEU CA C 53.246 0.3 1 817 69 70 LEU CB C 44.064 0.3 1 818 69 70 LEU CG C 27.046 0.3 1 819 69 70 LEU CD1 C 24.683 0.3 1 820 69 70 LEU N N 128.576 0.3 1 821 70 71 LEU H H 8.896 0.020 1 822 70 71 LEU HA H 4.890 0.020 1 823 70 71 LEU HB2 H 1.220 0.020 2 824 70 71 LEU HB3 H 1.461 0.020 2 825 70 71 LEU HD1 H 0.888 0.020 2 826 70 71 LEU HD2 H 0.159 0.020 2 827 70 71 LEU C C 174.946 0.3 1 828 70 71 LEU CA C 53.443 0.3 1 829 70 71 LEU CB C 43.641 0.3 1 830 70 71 LEU CD1 C 25.045 0.3 1 831 70 71 LEU CD2 C 25.523 0.3 1 832 70 71 LEU N N 126.085 0.3 1 833 71 72 LEU H H 8.513 0.020 1 834 71 72 LEU HA H 5.218 0.020 1 835 71 72 LEU HB2 H 1.712 0.020 2 836 71 72 LEU HB3 H 1.821 0.020 2 837 71 72 LEU HG H 1.715 0.020 1 838 71 72 LEU HD1 H 0.890 0.020 2 839 71 72 LEU HD2 H 0.976 0.020 2 840 71 72 LEU C C 176.605 0.3 1 841 71 72 LEU CA C 53.715 0.3 1 842 71 72 LEU CB C 43.551 0.3 1 843 71 72 LEU CG C 27.482 0.3 1 844 71 72 LEU CD1 C 24.613 0.3 1 845 71 72 LEU CD2 C 23.652 0.3 1 846 71 72 LEU N N 122.853 0.3 1 847 72 73 THR H H 8.603 0.020 1 848 72 73 THR HA H 4.694 0.020 1 849 72 73 THR HB H 4.172 0.020 1 850 72 73 THR HG2 H 1.021 0.020 1 851 72 73 THR C C 173.702 0.3 1 852 72 73 THR CA C 60.933 0.3 1 853 72 73 THR CB C 69.718 0.3 1 854 72 73 THR CG2 C 20.909 0.3 1 855 72 73 THR N N 117.073 0.3 1 856 73 74 LEU H H 8.431 0.020 1 857 73 74 LEU HA H 4.450 0.020 1 858 73 74 LEU HB2 H 1.603 0.020 2 859 73 74 LEU HB3 H 1.695 0.020 2 860 73 74 LEU HG H 1.486 0.020 1 861 73 74 LEU HD1 H 0.987 0.020 1 862 73 74 LEU HD2 H 0.987 0.020 1 863 73 74 LEU C C 175.935 0.3 1 864 73 74 LEU CA C 55.097 0.3 1 865 73 74 LEU CB C 42.605 0.3 1 866 73 74 LEU CG C 26.706 0.3 1 867 73 74 LEU CD1 C 24.040 0.3 1 868 73 74 LEU N N 125.957 0.3 1 869 74 75 ARG H H 7.771 0.020 1 870 74 75 ARG HA H 4.279 0.020 1 871 74 75 ARG HB2 H 1.783 0.020 2 872 74 75 ARG HB3 H 1.942 0.020 2 873 74 75 ARG HG2 H 1.585 0.020 1 874 74 75 ARG HG3 H 1.585 0.020 1 875 74 75 ARG HD2 H 3.183 0.020 2 876 74 75 ARG HD3 H 3.305 0.020 2 877 74 75 ARG C C 180.193 0.3 1 878 74 75 ARG CA C 56.863 0.3 1 879 74 75 ARG CB C 31.469 0.3 1 880 74 75 ARG CG C 26.625 0.3 1 881 74 75 ARG CD C 43.204 0.3 1 882 74 75 ARG N N 125.050 0.3 1 stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D CBCA(CO)NH' '3D HNCACB' '3D HCCH-TOCSY' '3D HNCA' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D 1H-13C filtered NOESY' '3D HBHA(CO)NH' '3D H(CCO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_2 _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 1 104 5 PHE H H 8.514 0.020 1 2 104 5 PHE HD1 H 7.016 0.020 1 3 104 5 PHE HD2 H 7.016 0.020 1 4 104 5 PHE CA C 55.163 0.3 1 5 104 5 PHE CD1 C 132.227 0.3 1 6 104 5 PHE N N 118.859 0.3 1 7 106 7 ASP H H 9.091 0.020 1 8 106 7 ASP HA H 5.272 0.020 1 9 106 7 ASP CA C 54.554 0.3 1 10 106 7 ASP N N 130.765 0.3 1 11 107 8 THR H H 9.279 0.020 1 12 107 8 THR HA H 4.725 0.020 1 13 107 8 THR HG2 H 0.895 0.020 1 14 107 8 THR CA C 61.232 0.3 1 15 107 8 THR N N 117.834 0.3 1 16 109 10 GLN H H 8.258 0.020 1 17 109 10 GLN CA C 53.673 0.3 1 18 109 10 GLN N N 123.738 0.3 1 19 110 11 TRP HD1 H 7.207 0.020 1 20 110 11 TRP HE1 H 10.050 0.020 1 21 110 11 TRP HZ2 H 7.397 0.020 1 22 110 11 TRP CZ2 C 114.986 0.3 1 23 110 11 TRP NE1 N 129.357 0.3 1 24 111 12 LYS H H 8.640 0.020 1 25 111 12 LYS HB2 H 1.615 0.020 1 26 111 12 LYS HB3 H 1.615 0.020 1 27 111 12 LYS HE2 H 2.715 0.020 1 28 111 12 LYS HE3 H 2.715 0.020 1 29 111 12 LYS CA C 53.138 0.3 1 30 111 12 LYS CB C 36.019 0.3 1 31 111 12 LYS CE C 41.523 0.3 1 32 112 13 THR H H 8.669 0.020 1 33 112 13 THR HA H 5.373 0.020 1 34 112 13 THR HG2 H 1.128 0.020 1 35 112 13 THR CA C 61.705 0.3 1 36 112 13 THR CG2 C 21.773 0.3 1 37 113 14 ILE H H 9.352 0.020 1 38 113 14 ILE CA C 59.808 0.3 1 39 113 14 ILE N N 128.553 0.3 1 40 116 17 GLU H H 8.393 0.020 1 41 116 17 GLU CA C 52.792 0.3 1 42 116 17 GLU N N 117.909 0.3 1 43 117 18 VAL H H 8.527 0.020 1 44 117 18 VAL N N 116.704 0.3 1 45 123 24 ILE H H 8.503 0.020 1 46 123 24 ILE CA C 62.059 0.3 1 47 123 24 ILE N N 121.735 0.3 1 48 126 27 VAL H H 8.148 0.020 1 49 126 27 VAL CA C 67.436 0.3 1 50 126 27 VAL N N 122.452 0.3 1 51 127 28 LYS H H 8.496 0.020 1 52 127 28 LYS CA C 58.890 0.3 1 53 127 28 LYS N N 118.872 0.3 1 54 128 29 ALA H H 7.871 0.020 1 55 128 29 ALA HA H 4.089 0.020 1 56 128 29 ALA HB H 1.548 0.020 1 57 128 29 ALA CA C 55.096 0.3 1 58 128 29 ALA CB C 17.432 0.3 1 59 128 29 ALA N N 123.152 0.3 1 60 130 31 ILE H H 8.317 0.020 1 61 130 31 ILE CA C 65.939 0.3 1 62 130 31 ILE N N 122.112 0.3 1 63 133 34 LYS H H 7.565 0.020 1 64 133 34 LYS CA C 58.147 0.3 1 65 133 34 LYS N N 116.143 0.3 1 66 134 35 GLU H H 8.581 0.020 1 67 134 35 GLU CA C 59.503 0.3 1 68 134 35 GLU N N 114.967 0.3 1 69 135 36 GLY H H 8.430 0.020 1 70 135 36 GLY CA C 45.707 0.3 1 71 135 36 GLY N N 109.085 0.3 1 72 136 37 ILE H H 6.094 0.020 1 73 136 37 ILE CA C 57.737 0.3 1 74 136 37 ILE N N 120.827 0.3 1 75 139 40 ASP H H 8.456 0.020 1 76 139 40 ASP CA C 55.436 0.3 1 77 139 40 ASP N N 113.493 0.3 1 78 140 41 GLN H H 7.572 0.020 1 79 140 41 GLN CA C 55.368 0.3 1 80 140 41 GLN N N 117.591 0.3 1 81 141 42 GLN H H 7.187 0.020 1 82 141 42 GLN CA C 56.080 0.3 1 83 141 42 GLN N N 116.268 0.3 1 84 143 44 LEU H H 8.640 0.020 1 85 143 44 LEU HA H 5.509 0.020 1 86 143 44 LEU HB2 H 1.411 0.020 1 87 143 44 LEU HB3 H 1.411 0.020 1 88 143 44 LEU HD1 H 0.722 0.020 1 89 143 44 LEU HD2 H 0.722 0.020 1 90 143 44 LEU CA C 52.807 0.3 1 91 143 44 LEU N N 126.068 0.3 1 92 144 45 ASP H H 9.056 0.020 1 93 144 45 ASP HA H 5.400 0.020 1 94 144 45 ASP HB2 H 3.476 0.020 1 95 144 45 ASP HB3 H 3.476 0.020 1 96 144 45 ASP CA C 52.167 0.3 1 97 144 45 ASP N N 122.956 0.3 1 98 145 46 PHE H H 8.654 0.020 1 99 145 46 PHE HA H 4.954 0.020 1 100 145 46 PHE HB2 H 2.683 0.020 2 101 145 46 PHE HB3 H 2.978 0.020 2 102 145 46 PHE HD1 H 7.276 0.020 1 103 145 46 PHE HD2 H 7.276 0.020 1 104 145 46 PHE CA C 56.753 0.3 1 105 145 46 PHE N N 120.631 0.3 1 106 146 47 ALA H H 8.563 0.020 1 107 146 47 ALA HA H 3.577 0.020 1 108 146 47 ALA HB H 0.815 0.020 1 109 146 47 ALA CA C 52.249 0.3 1 110 146 47 ALA N N 131.781 0.3 1 111 147 48 GLY H H 8.821 0.020 1 112 147 48 GLY HA2 H 3.630 0.020 2 113 147 48 GLY HA3 H 4.031 0.020 2 114 147 48 GLY CA C 45.199 0.3 1 115 147 48 GLY N N 105.342 0.3 1 116 148 49 LYS H H 7.710 0.020 1 117 148 49 LYS CA C 54.023 0.3 1 118 148 49 LYS N N 121.384 0.3 1 119 150 51 LEU H H 8.553 0.020 1 120 150 51 LEU CA C 54.229 0.3 1 121 150 51 LEU N N 125.834 0.3 1 122 154 55 ARG H H 7.388 0.020 1 123 154 55 ARG CA C 54.114 0.3 1 124 154 55 ARG N N 119.419 0.3 1 125 155 56 THR H H 8.748 0.020 1 126 155 56 THR HA H 5.231 0.020 1 127 155 56 THR CA C 59.476 0.3 1 128 155 56 THR N N 108.736 0.3 1 129 156 57 LEU H H 8.138 0.020 1 130 156 57 LEU CA C 58.283 0.3 1 131 156 57 LEU N N 117.791 0.3 1 132 157 58 SER H H 8.390 0.020 1 133 157 58 SER CA C 60.893 0.3 1 134 157 58 SER N N 113.216 0.3 1 135 161 62 ILE H H 7.201 0.020 1 136 161 62 ILE CA C 62.283 0.3 1 137 161 62 ILE N N 119.336 0.3 1 138 162 63 GLN H H 7.820 0.020 1 139 162 63 GLN CA C 53.300 0.3 1 140 162 63 GLN N N 125.016 0.3 1 141 163 64 LYS H H 8.314 0.020 1 142 163 64 LYS CA C 58.078 0.3 1 143 163 64 LYS N N 119.839 0.3 1 144 164 65 GLU H H 8.662 0.020 1 145 164 65 GLU CA C 58.461 0.3 1 146 164 65 GLU N N 118.239 0.3 1 147 165 66 SER H H 7.899 0.020 1 148 165 66 SER CA C 60.825 0.3 1 149 165 66 SER N N 115.937 0.3 1 150 166 67 ALA H H 8.562 0.020 1 151 166 67 ALA HA H 5.688 0.020 1 152 166 67 ALA HB H 1.425 0.020 1 153 166 67 ALA CA C 50.079 0.3 1 154 166 67 ALA CB C 21.022 0.3 1 155 166 67 ALA N N 123.140 0.3 1 156 167 68 LEU H H 9.078 0.020 1 157 167 68 LEU CA C 53.876 0.3 1 158 167 68 LEU N N 124.132 0.3 1 159 169 70 LEU H H 8.437 0.020 1 160 169 70 LEU CA C 52.588 0.3 1 161 169 70 LEU N N 127.392 0.3 1 162 172 73 THR H H 8.529 0.020 1 163 172 73 THR HA H 4.539 0.020 1 164 172 73 THR HB H 3.994 0.020 1 165 172 73 THR HG2 H 0.819 0.020 1 166 172 73 THR CG2 C 21.007 0.3 1 167 172 73 THR N N 117.707 0.3 1 168 173 74 LEU H H 8.319 0.020 1 169 173 74 LEU CA C 54.763 0.3 1 170 173 74 LEU N N 126.062 0.3 1 171 174 75 ARG H H 7.714 0.020 1 172 174 75 ARG CA C 56.893 0.3 1 173 174 75 ARG N N 125.628 0.3 1 stop_ save_ save_assigned_chemical_shifts_1_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D CBCA(CO)NH' '3D HNCACB' '3D HCCH-TOCSY' '3D HNCA' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D 1H-13C filtered NOESY' '3D HBHA(CO)NH' '3D H(CCO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_3 _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 1 734 2 SER HB2 H 3.821 0.020 1 2 734 2 SER HB3 H 3.821 0.020 1 3 734 2 SER CB C 63.909 0.3 1 4 735 3 GLU H H 8.828 0.020 1 5 735 3 GLU HA H 4.330 0.020 1 6 735 3 GLU HB2 H 2.053 0.020 2 7 735 3 GLU HB3 H 2.196 0.020 2 8 735 3 GLU HG2 H 2.375 0.020 1 9 735 3 GLU HG3 H 2.375 0.020 1 10 735 3 GLU CA C 57.495 0.3 1 11 735 3 GLU CB C 29.491 0.3 1 12 735 3 GLU CG C 36.373 0.3 1 13 735 3 GLU N N 122.809 0.3 1 14 736 4 SER H H 8.254 0.020 1 15 736 4 SER HA H 4.486 0.020 1 16 736 4 SER HB2 H 3.894 0.020 1 17 736 4 SER HB3 H 3.894 0.020 1 18 736 4 SER CA C 58.638 0.3 1 19 736 4 SER CB C 63.674 0.3 1 20 736 4 SER N N 115.676 0.3 1 21 737 5 ASP H H 8.218 0.020 1 22 737 5 ASP HA H 4.683 0.020 1 23 737 5 ASP HB2 H 2.720 0.020 2 24 737 5 ASP HB3 H 2.770 0.020 2 25 737 5 ASP CA C 54.620 0.3 1 26 737 5 ASP CB C 41.265 0.3 1 27 737 5 ASP N N 122.500 0.3 1 28 738 6 SER H H 8.285 0.020 1 29 738 6 SER HA H 4.440 0.020 1 30 738 6 SER HB2 H 3.954 0.020 1 31 738 6 SER HB3 H 3.954 0.020 1 32 738 6 SER CA C 59.060 0.3 1 33 738 6 SER CB C 63.986 0.3 1 34 738 6 SER N N 116.277 0.3 1 35 739 7 GLY H H 8.441 0.020 1 36 739 7 GLY HA2 H 3.993 0.020 1 37 739 7 GLY HA3 H 3.993 0.020 1 38 739 7 GLY CA C 45.720 0.3 1 39 739 7 GLY N N 110.665 0.3 1 40 740 8 MET H H 8.088 0.020 1 41 740 8 MET HA H 4.486 0.020 1 42 740 8 MET HB2 H 2.020 0.020 2 43 740 8 MET HB3 H 2.116 0.020 2 44 740 8 MET HG2 H 2.550 0.020 2 45 740 8 MET HG3 H 2.623 0.020 2 46 740 8 MET HE H 2.122 0.020 1 47 740 8 MET C C 176.217 0.3 1 48 740 8 MET CA C 55.674 0.3 1 49 740 8 MET CB C 33.057 0.3 1 50 740 8 MET CG C 32.164 0.3 1 51 740 8 MET CE C 17.069 0.3 1 52 740 8 MET N N 119.705 0.3 1 53 741 9 ALA H H 8.313 0.020 1 54 741 9 ALA HA H 4.378 0.020 1 55 741 9 ALA HB H 1.429 0.020 1 56 741 9 ALA CA C 52.871 0.3 1 57 741 9 ALA CB C 19.302 0.3 1 58 741 9 ALA N N 125.124 0.3 1 59 742 10 SER H H 8.315 0.020 1 60 742 10 SER HA H 4.456 0.020 1 61 742 10 SER HB2 H 3.914 0.020 1 62 742 10 SER HB3 H 3.914 0.020 1 63 742 10 SER CA C 58.436 0.3 1 64 742 10 SER CB C 63.833 0.3 1 65 742 10 SER N N 115.103 0.3 1 66 743 11 GLN H H 8.419 0.020 1 67 743 11 GLN HA H 4.343 0.020 1 68 743 11 GLN HB2 H 2.045 0.020 2 69 743 11 GLN HB3 H 2.171 0.020 2 70 743 11 GLN HG2 H 2.421 0.020 1 71 743 11 GLN HG3 H 2.421 0.020 1 72 743 11 GLN HE21 H 7.209 0.020 1 73 743 11 GLN HE22 H 5.933 0.020 1 74 743 11 GLN CA C 56.496 0.3 1 75 743 11 GLN CB C 29.245 0.3 1 76 743 11 GLN CG C 34.031 0.3 1 77 743 11 GLN N N 122.320 0.3 1 78 743 11 GLN NE2 N 110.451 0.3 1 79 744 12 ALA H H 8.276 0.020 1 80 744 12 ALA HA H 4.279 0.020 1 81 744 12 ALA HB H 1.430 0.020 1 82 744 12 ALA C C 178.357 0.3 1 83 744 12 ALA CA C 53.502 0.3 1 84 744 12 ALA CB C 19.097 0.3 1 85 744 12 ALA N N 124.460 0.3 1 86 745 13 ASP H H 8.260 0.020 1 87 745 13 ASP HA H 4.565 0.020 1 88 745 13 ASP HB2 H 2.728 0.020 2 89 745 13 ASP HB3 H 2.768 0.020 2 90 745 13 ASP C C 177.266 0.3 1 91 745 13 ASP CA C 55.233 0.3 1 92 745 13 ASP CB C 41.005 0.3 1 93 745 13 ASP N N 119.739 0.3 1 94 746 14 GLN H H 8.302 0.020 1 95 746 14 GLN HA H 4.228 0.020 1 96 746 14 GLN HB2 H 2.126 0.020 1 97 746 14 GLN HB3 H 2.126 0.020 1 98 746 14 GLN HG2 H 2.409 0.020 1 99 746 14 GLN HG3 H 2.409 0.020 1 100 746 14 GLN HE21 H 7.292 0.020 1 101 746 14 GLN HE22 H 6.663 0.020 1 102 746 14 GLN C C 177.370 0.3 1 103 746 14 GLN CA C 57.865 0.3 1 104 746 14 GLN CB C 28.913 0.3 1 105 746 14 GLN CG C 34.031 0.3 1 106 746 14 GLN N N 121.418 0.3 1 107 746 14 GLN NE2 N 110.135 0.3 1 108 747 15 LYS H H 8.206 0.020 1 109 747 15 LYS HA H 4.183 0.020 1 110 747 15 LYS HB2 H 1.901 0.020 1 111 747 15 LYS HB3 H 1.901 0.020 1 112 747 15 LYS HG2 H 1.461 0.020 1 113 747 15 LYS HG3 H 1.461 0.020 1 114 747 15 LYS HD2 H 1.710 0.020 1 115 747 15 LYS HD3 H 1.710 0.020 1 116 747 15 LYS HE2 H 2.959 0.020 1 117 747 15 LYS HE3 H 2.959 0.020 1 118 747 15 LYS C C 177.538 0.3 1 119 747 15 LYS CA C 57.951 0.3 1 120 747 15 LYS CB C 31.489 0.3 1 121 747 15 LYS CG C 24.767 0.3 1 122 747 15 LYS CD C 28.650 0.3 1 123 747 15 LYS CE C 42.058 0.3 1 124 747 15 LYS N N 120.596 0.3 1 125 748 16 GLU H H 8.046 0.020 1 126 748 16 GLU HA H 4.011 0.020 1 127 748 16 GLU HB2 H 2.122 0.020 1 128 748 16 GLU HB3 H 2.122 0.020 1 129 748 16 GLU HG2 H 2.336 0.020 1 130 748 16 GLU HG3 H 2.336 0.020 1 131 748 16 GLU C C 179.519 0.3 1 132 748 16 GLU CA C 59.319 0.3 1 133 748 16 GLU CB C 29.508 0.3 1 134 748 16 GLU CG C 36.517 0.3 1 135 748 16 GLU N N 119.109 0.3 1 136 749 17 GLU H H 8.130 0.020 1 137 749 17 GLU HA H 4.079 0.020 1 138 749 17 GLU HB2 H 2.136 0.020 1 139 749 17 GLU HB3 H 2.136 0.020 1 140 749 17 GLU HG2 H 2.311 0.020 2 141 749 17 GLU HG3 H 2.408 0.020 2 142 749 17 GLU C C 179.456 0.3 1 143 749 17 GLU CA C 59.642 0.3 1 144 749 17 GLU CB C 29.692 0.3 1 145 749 17 GLU CG C 36.811 0.3 1 146 749 17 GLU N N 119.169 0.3 1 147 750 18 GLU H H 8.109 0.020 1 148 750 18 GLU HA H 3.952 0.020 1 149 750 18 GLU HB2 H 1.890 0.020 1 150 750 18 GLU HB3 H 1.890 0.020 1 151 750 18 GLU HG2 H 2.081 0.020 1 152 750 18 GLU HG3 H 2.081 0.020 1 153 750 18 GLU C C 179.016 0.3 1 154 750 18 GLU CA C 59.336 0.3 1 155 750 18 GLU CB C 29.424 0.3 1 156 750 18 GLU CG C 36.581 0.3 1 157 750 18 GLU N N 121.482 0.3 1 158 751 19 LEU H H 7.992 0.020 1 159 751 19 LEU HA H 3.827 0.020 1 160 751 19 LEU HB2 H 0.651 0.020 2 161 751 19 LEU HB3 H 1.508 0.020 2 162 751 19 LEU HG H 1.555 0.020 1 163 751 19 LEU HD1 H 0.682 0.020 2 164 751 19 LEU HD2 H 0.540 0.020 2 165 751 19 LEU C C 178.607 0.3 1 166 751 19 LEU CA C 57.659 0.3 1 167 751 19 LEU CB C 40.745 0.3 1 168 751 19 LEU CG C 26.953 0.3 1 169 751 19 LEU CD1 C 25.472 0.3 1 170 751 19 LEU CD2 C 22.139 0.3 1 171 751 19 LEU N N 118.834 0.3 1 172 752 20 LEU H H 7.852 0.020 1 173 752 20 LEU HA H 4.345 0.020 1 174 752 20 LEU HB2 H 1.794 0.020 2 175 752 20 LEU HB3 H 1.875 0.020 2 176 752 20 LEU HG H 1.783 0.020 1 177 752 20 LEU HD1 H 1.096 0.020 2 178 752 20 LEU HD2 H 1.046 0.020 2 179 752 20 LEU C C 180.357 0.3 1 180 752 20 LEU CA C 58.180 0.3 1 181 752 20 LEU CB C 41.811 0.3 1 182 752 20 LEU CG C 27.434 0.3 1 183 752 20 LEU CD1 C 24.462 0.3 1 184 752 20 LEU CD2 C 24.720 0.3 1 185 752 20 LEU N N 119.561 0.3 1 186 753 21 LEU H H 7.838 0.020 1 187 753 21 LEU HA H 4.162 0.020 1 188 753 21 LEU HB2 H 1.657 0.020 2 189 753 21 LEU HB3 H 2.025 0.020 2 190 753 21 LEU HG H 1.790 0.020 1 191 753 21 LEU HD1 H 0.966 0.020 2 192 753 21 LEU HD2 H 0.948 0.020 2 193 753 21 LEU CA C 58.497 0.3 1 194 753 21 LEU CB C 41.285 0.3 1 195 753 21 LEU CG C 27.064 0.3 1 196 753 21 LEU CD1 C 25.567 0.3 1 197 753 21 LEU CD2 C 23.622 0.3 1 198 753 21 LEU N N 122.606 0.3 1 199 754 22 PHE H H 8.255 0.020 1 200 754 22 PHE HA H 4.443 0.020 1 201 754 22 PHE HB2 H 3.035 0.020 2 202 754 22 PHE HB3 H 3.415 0.020 2 203 754 22 PHE HD1 H 7.002 0.020 1 204 754 22 PHE HD2 H 7.002 0.020 1 205 754 22 PHE HE1 H 7.214 0.020 1 206 754 22 PHE HE2 H 7.214 0.020 1 207 754 22 PHE CA C 59.942 0.3 1 208 754 22 PHE CB C 37.406 0.3 1 209 754 22 PHE CD1 C 130.040 0.3 1 210 754 22 PHE CE1 C 131.374 0.3 1 211 754 22 PHE N N 117.508 0.3 1 212 755 23 TRP H H 8.936 0.020 1 213 755 23 TRP HA H 4.913 0.020 1 214 755 23 TRP HB2 H 3.764 0.020 2 215 755 23 TRP HB3 H 3.821 0.020 2 216 755 23 TRP HD1 H 7.269 0.020 1 217 755 23 TRP HE1 H 10.106 0.020 1 218 755 23 TRP HE3 H 7.424 0.020 1 219 755 23 TRP HZ2 H 7.491 0.020 1 220 755 23 TRP HZ3 H 6.737 0.020 1 221 755 23 TRP HH2 H 7.078 0.020 1 222 755 23 TRP C C 177.411 0.3 1 223 755 23 TRP CA C 58.993 0.3 1 224 755 23 TRP CB C 30.918 0.3 1 225 755 23 TRP CD1 C 127.887 0.3 1 226 755 23 TRP CE3 C 121.690 0.3 1 227 755 23 TRP CZ2 C 115.191 0.3 1 228 755 23 TRP CZ3 C 120.581 0.3 1 229 755 23 TRP CH2 C 123.832 0.3 1 230 755 23 TRP N N 119.705 0.3 1 231 755 23 TRP NE1 N 129.221 0.3 1 232 756 24 THR H H 8.271 0.020 1 233 756 24 THR HA H 3.621 0.020 1 234 756 24 THR HB H 4.384 0.020 1 235 756 24 THR HG2 H 0.978 0.020 1 236 756 24 THR C C 176.503 0.3 1 237 756 24 THR CA C 67.583 0.3 1 238 756 24 THR CB C 68.121 0.3 1 239 756 24 THR CG2 C 21.595 0.3 1 240 756 24 THR N N 117.748 0.3 1 241 757 25 TYR H H 7.886 0.020 1 242 757 25 TYR HA H 3.990 0.020 1 243 757 25 TYR HB2 H 2.638 0.020 2 244 757 25 TYR HB3 H 3.195 0.020 2 245 757 25 TYR HD1 H 7.069 0.020 1 246 757 25 TYR HD2 H 7.069 0.020 1 247 757 25 TYR HE1 H 6.581 0.020 1 248 757 25 TYR HE2 H 6.581 0.020 1 249 757 25 TYR C C 177.153 0.3 1 250 757 25 TYR CA C 63.023 0.3 1 251 757 25 TYR CB C 39.005 0.3 1 252 757 25 TYR CD1 C 132.505 0.3 1 253 757 25 TYR CE1 C 118.303 0.3 1 254 757 25 TYR N N 119.676 0.3 1 255 758 26 ILE H H 8.774 0.020 1 256 758 26 ILE HA H 3.462 0.020 1 257 758 26 ILE HB H 1.966 0.020 1 258 758 26 ILE HG12 H 0.741 0.020 2 259 758 26 ILE HG13 H 0.828 0.020 2 260 758 26 ILE HG2 H 0.788 0.020 1 261 758 26 ILE HD1 H 0.962 0.020 1 262 758 26 ILE CA C 65.837 0.3 1 263 758 26 ILE CB C 38.187 0.3 1 264 758 26 ILE CG1 C 30.070 0.3 1 265 758 26 ILE CG2 C 17.253 0.3 1 266 758 26 ILE CD1 C 14.983 0.3 1 267 758 26 ILE N N 120.474 0.3 1 268 759 27 GLN H H 8.279 0.020 1 269 759 27 GLN HA H 3.374 0.020 1 270 759 27 GLN HB2 H 1.475 0.020 2 271 759 27 GLN HB3 H 1.641 0.020 2 272 759 27 GLN HG2 H 1.050 0.020 2 273 759 27 GLN HG3 H 1.191 0.020 2 274 759 27 GLN HE21 H 6.623 0.020 1 275 759 27 GLN HE22 H 5.829 0.020 1 276 759 27 GLN C C 178.142 0.3 1 277 759 27 GLN CA C 59.929 0.3 1 278 759 27 GLN CB C 29.940 0.3 1 279 759 27 GLN CG C 34.774 0.3 1 280 759 27 GLN N N 118.015 0.3 1 281 759 27 GLN NE2 N 109.398 0.3 1 282 760 28 ALA H H 7.524 0.020 1 283 760 28 ALA HA H 4.175 0.020 1 284 760 28 ALA HB H 1.612 0.020 1 285 760 28 ALA C C 181.037 0.3 1 286 760 28 ALA CA C 55.419 0.3 1 287 760 28 ALA CB C 19.417 0.3 1 288 760 28 ALA N N 122.345 0.3 1 289 761 29 MET H H 8.323 0.020 1 290 761 29 MET HA H 2.953 0.020 1 291 761 29 MET HB2 H 1.036 0.020 2 292 761 29 MET HB3 H 1.357 0.020 2 293 761 29 MET HG2 H 1.294 0.020 2 294 761 29 MET HG3 H 1.471 0.020 2 295 761 29 MET HE H 1.612 0.020 1 296 761 29 MET C C 178.990 0.3 1 297 761 29 MET CA C 59.649 0.3 1 298 761 29 MET CB C 32.669 0.3 1 299 761 29 MET CG C 30.377 0.3 1 300 761 29 MET CE C 16.592 0.3 1 301 761 29 MET N N 120.589 0.3 1 302 762 30 LEU H H 8.091 0.020 1 303 762 30 LEU HA H 4.167 0.020 1 304 762 30 LEU HB2 H 1.655 0.020 1 305 762 30 LEU HB3 H 1.655 0.020 1 306 762 30 LEU HG H 1.580 0.020 1 307 762 30 LEU HD1 H 0.738 0.020 1 308 762 30 LEU CA C 56.454 0.3 1 309 762 30 LEU CB C 41.759 0.3 1 310 762 30 LEU CG C 27.024 0.3 1 311 762 30 LEU CD1 C 22.909 0.3 1 312 762 30 LEU N N 117.426 0.3 1 313 763 31 THR H H 7.789 0.020 1 314 763 31 THR HA H 4.023 0.020 1 315 763 31 THR HB H 4.514 0.020 1 316 763 31 THR HG2 H 1.196 0.020 1 317 763 31 THR C C 174.816 0.3 1 318 763 31 THR CA C 66.761 0.3 1 319 763 31 THR CB C 69.034 0.3 1 320 763 31 THR CG2 C 21.199 0.3 1 321 763 31 THR N N 116.912 0.3 1 322 764 32 ASN H H 7.160 0.020 1 323 764 32 ASN HA H 4.890 0.020 1 324 764 32 ASN HB2 H 2.815 0.020 2 325 764 32 ASN HB3 H 3.218 0.020 2 326 764 32 ASN HD21 H 7.625 0.020 1 327 764 32 ASN HD22 H 6.932 0.020 1 328 764 32 ASN C C 175.339 0.3 1 329 764 32 ASN CA C 55.554 0.3 1 330 764 32 ASN CB C 42.135 0.3 1 331 764 32 ASN N N 116.782 0.3 1 332 764 32 ASN ND2 N 112.754 0.3 1 333 765 33 LEU H H 8.377 0.020 1 334 765 33 LEU HA H 4.531 0.020 1 335 765 33 LEU HB2 H 1.479 0.020 2 336 765 33 LEU HB3 H 1.518 0.020 2 337 765 33 LEU HG H 1.637 0.020 1 338 765 33 LEU HD1 H 0.856 0.020 2 339 765 33 LEU HD2 H 0.710 0.020 2 340 765 33 LEU C C 177.271 0.3 1 341 765 33 LEU CA C 54.609 0.3 1 342 765 33 LEU CB C 42.186 0.3 1 343 765 33 LEU CG C 27.045 0.3 1 344 765 33 LEU CD1 C 22.256 0.3 1 345 765 33 LEU CD2 C 25.797 0.3 1 346 765 33 LEU N N 118.443 0.3 1 347 766 34 GLU H H 8.142 0.020 1 348 766 34 GLU HA H 3.924 0.020 1 349 766 34 GLU HB2 H 2.185 0.020 2 350 766 34 GLU HB3 H 2.296 0.020 2 351 766 34 GLU HG2 H 2.192 0.020 2 352 766 34 GLU HG3 H 2.287 0.020 2 353 766 34 GLU C C 176.915 0.3 1 354 766 34 GLU CA C 61.300 0.3 1 355 766 34 GLU CB C 29.777 0.3 1 356 766 34 GLU CG C 36.672 0.3 1 357 766 34 GLU N N 117.834 0.3 1 358 767 35 SER H H 8.022 0.020 1 359 767 35 SER HA H 5.264 0.020 1 360 767 35 SER HB2 H 3.526 0.020 2 361 767 35 SER HB3 H 3.745 0.020 2 362 767 35 SER C C 172.748 0.3 1 363 767 35 SER CA C 56.983 0.3 1 364 767 35 SER CB C 65.475 0.3 1 365 767 35 SER N N 111.771 0.3 1 366 768 36 LEU H H 8.401 0.020 1 367 768 36 LEU HA H 4.924 0.020 1 368 768 36 LEU HB2 H 1.531 0.020 2 369 768 36 LEU HB3 H 1.592 0.020 2 370 768 36 LEU HG H 1.371 0.020 1 371 768 36 LEU HD1 H 0.645 0.020 2 372 768 36 LEU HD2 H 0.735 0.020 2 373 768 36 LEU C C 176.093 0.3 1 374 768 36 LEU CA C 54.694 0.3 1 375 768 36 LEU CB C 50.031 0.3 1 376 768 36 LEU CG C 26.890 0.3 1 377 768 36 LEU CD1 C 26.704 0.3 1 378 768 36 LEU CD2 C 23.118 0.3 1 379 768 36 LEU N N 118.896 0.3 1 380 769 37 SER H H 7.680 0.020 1 381 769 37 SER HA H 4.981 0.020 1 382 769 37 SER HB2 H 4.206 0.020 2 383 769 37 SER HB3 H 4.640 0.020 2 384 769 37 SER C C 174.679 0.3 1 385 769 37 SER CA C 56.965 0.3 1 386 769 37 SER CB C 65.238 0.3 1 387 769 37 SER N N 116.218 0.3 1 388 770 38 LEU H H 9.493 0.020 1 389 770 38 LEU HA H 4.058 0.020 1 390 770 38 LEU HB2 H 1.887 0.020 2 391 770 38 LEU HB3 H 2.046 0.020 2 392 770 38 LEU HG H 1.591 0.020 1 393 770 38 LEU HD1 H 0.953 0.020 2 394 770 38 LEU HD2 H 0.853 0.020 2 395 770 38 LEU C C 177.755 0.3 1 396 770 38 LEU CA C 58.794 0.3 1 397 770 38 LEU CB C 41.935 0.3 1 398 770 38 LEU CG C 27.061 0.3 1 399 770 38 LEU CD1 C 26.203 0.3 1 400 770 38 LEU CD2 C 23.142 0.3 1 401 770 38 LEU N N 121.040 0.3 1 402 771 39 ASP H H 8.557 0.020 1 403 771 39 ASP HA H 4.310 0.020 1 404 771 39 ASP HB2 H 2.680 0.020 1 405 771 39 ASP HB3 H 2.680 0.020 1 406 771 39 ASP C C 178.685 0.3 1 407 771 39 ASP CA C 57.682 0.3 1 408 771 39 ASP CB C 41.135 0.3 1 409 771 39 ASP N N 115.080 0.3 1 410 772 40 ARG H H 7.532 0.020 1 411 772 40 ARG HA H 4.205 0.020 1 412 772 40 ARG HB2 H 1.744 0.020 1 413 772 40 ARG HB3 H 1.744 0.020 1 414 772 40 ARG HG2 H 1.903 0.020 1 415 772 40 ARG HG3 H 1.903 0.020 1 416 772 40 ARG HD2 H 2.972 0.020 1 417 772 40 ARG HD3 H 2.972 0.020 1 418 772 40 ARG C C 179.244 0.3 1 419 772 40 ARG CA C 59.900 0.3 1 420 772 40 ARG CB C 32.463 0.3 1 421 772 40 ARG CG C 27.621 0.3 1 422 772 40 ARG CD C 41.927 0.3 1 423 772 40 ARG N N 118.657 0.3 1 424 773 41 ILE H H 8.029 0.020 1 425 773 41 ILE HA H 3.478 0.020 1 426 773 41 ILE HB H 1.944 0.020 1 427 773 41 ILE HG12 H 0.930 0.020 2 428 773 41 ILE HG13 H 1.941 0.020 2 429 773 41 ILE HG2 H 0.808 0.020 1 430 773 41 ILE HD1 H 0.680 0.020 1 431 773 41 ILE C C 177.836 0.3 1 432 773 41 ILE CA C 66.060 0.3 1 433 773 41 ILE CB C 38.894 0.3 1 434 773 41 ILE CG1 C 27.029 0.3 1 435 773 41 ILE CG2 C 17.685 0.3 1 436 773 41 ILE CD1 C 13.458 0.3 1 437 773 41 ILE N N 119.505 0.3 1 438 774 42 TYR H H 8.939 0.020 1 439 774 42 TYR HA H 3.783 0.020 1 440 774 42 TYR HB2 H 2.891 0.020 2 441 774 42 TYR HB3 H 3.066 0.020 2 442 774 42 TYR HD1 H 6.894 0.020 1 443 774 42 TYR HD2 H 6.894 0.020 1 444 774 42 TYR HE1 H 6.720 0.020 1 445 774 42 TYR HE2 H 6.720 0.020 1 446 774 42 TYR C C 176.915 0.3 1 447 774 42 TYR CA C 61.918 0.3 1 448 774 42 TYR CB C 38.901 0.3 1 449 774 42 TYR CD1 C 132.956 0.3 1 450 774 42 TYR CE1 C 118.013 0.3 1 451 774 42 TYR N N 119.139 0.3 1 452 775 43 ASN H H 8.409 0.020 1 453 775 43 ASN HA H 4.101 0.020 1 454 775 43 ASN HB2 H 2.589 0.020 2 455 775 43 ASN HB3 H 2.931 0.020 2 456 775 43 ASN HD21 H 7.941 0.020 1 457 775 43 ASN HD22 H 6.942 0.020 1 458 775 43 ASN C C 178.357 0.3 1 459 775 43 ASN CA C 56.246 0.3 1 460 775 43 ASN CB C 38.431 0.3 1 461 775 43 ASN N N 115.407 0.3 1 462 775 43 ASN ND2 N 113.420 0.3 1 463 776 44 MET H H 7.729 0.020 1 464 776 44 MET HA H 4.229 0.020 1 465 776 44 MET HB2 H 1.974 0.020 1 466 776 44 MET HB3 H 1.974 0.020 1 467 776 44 MET HG2 H 2.602 0.020 2 468 776 44 MET HG3 H 2.692 0.020 2 469 776 44 MET HE H 1.988 0.020 1 470 776 44 MET C C 178.499 0.3 1 471 776 44 MET CA C 59.451 0.3 1 472 776 44 MET CB C 33.577 0.3 1 473 776 44 MET CG C 33.924 0.3 1 474 776 44 MET CE C 18.105 0.3 1 475 776 44 MET N N 118.118 0.3 1 476 777 45 LEU H H 8.402 0.020 1 477 777 45 LEU HA H 3.810 0.020 1 478 777 45 LEU HB2 H 1.059 0.020 2 479 777 45 LEU HB3 H 1.678 0.020 2 480 777 45 LEU HG H 1.688 0.020 1 481 777 45 LEU HD1 H 0.625 0.020 2 482 777 45 LEU HD2 H 0.580 0.020 2 483 777 45 LEU C C 178.244 0.3 1 484 777 45 LEU CA C 57.924 0.3 1 485 777 45 LEU CB C 41.789 0.3 1 486 777 45 LEU CG C 26.749 0.3 1 487 777 45 LEU CD1 C 23.292 0.3 1 488 777 45 LEU CD2 C 26.497 0.3 1 489 777 45 LEU N N 119.311 0.3 1 490 778 46 ARG H H 7.953 0.020 1 491 778 46 ARG HA H 3.810 0.020 1 492 778 46 ARG HB2 H 1.609 0.020 1 493 778 46 ARG HB3 H 1.609 0.020 1 494 778 46 ARG HG2 H 1.263 0.020 2 495 778 46 ARG HG3 H 1.328 0.020 2 496 778 46 ARG HD2 H 2.842 0.020 1 497 778 46 ARG HD3 H 2.842 0.020 1 498 778 46 ARG C C 179.242 0.3 1 499 778 46 ARG CA C 58.435 0.3 1 500 778 46 ARG CB C 29.797 0.3 1 501 778 46 ARG CG C 26.920 0.3 1 502 778 46 ARG CD C 43.093 0.3 1 503 778 46 ARG N N 115.771 0.3 1 504 779 47 MET H H 7.388 0.020 1 505 779 47 MET HA H 4.407 0.020 1 506 779 47 MET HB2 H 2.441 0.020 2 507 779 47 MET HB3 H 2.519 0.020 2 508 779 47 MET HG2 H 1.914 0.020 1 509 779 47 MET HG3 H 1.914 0.020 1 510 779 47 MET HE H 1.936 0.020 1 511 779 47 MET C C 177.426 0.3 1 512 779 47 MET CA C 56.032 0.3 1 513 779 47 MET CB C 32.260 0.3 1 514 779 47 MET CG C 31.839 0.3 1 515 779 47 MET CE C 17.713 0.3 1 516 779 47 MET N N 114.462 0.3 1 517 780 48 PHE H H 7.813 0.020 1 518 780 48 PHE HA H 4.784 0.020 1 519 780 48 PHE HB2 H 2.984 0.020 2 520 780 48 PHE HB3 H 3.249 0.020 2 521 780 48 PHE HD1 H 7.334 0.020 1 522 780 48 PHE HD2 H 7.334 0.020 1 523 780 48 PHE HE1 H 7.333 0.020 1 524 780 48 PHE HE2 H 7.333 0.020 1 525 780 48 PHE HZ H 7.425 0.020 1 526 780 48 PHE CA C 58.622 0.3 1 527 780 48 PHE CB C 39.821 0.3 1 528 780 48 PHE CD1 C 131.677 0.3 1 529 780 48 PHE CE1 C 131.086 0.3 1 530 780 48 PHE CZ C 132.310 0.3 1 531 780 48 PHE N N 115.971 0.3 1 532 781 49 VAL H H 7.662 0.020 1 533 781 49 VAL HA H 3.999 0.020 1 534 781 49 VAL HB H 2.124 0.020 1 535 781 49 VAL HG1 H 0.759 0.020 2 536 781 49 VAL HG2 H 0.657 0.020 2 537 781 49 VAL C C 176.386 0.3 1 538 781 49 VAL CA C 63.848 0.3 1 539 781 49 VAL CB C 32.083 0.3 1 540 781 49 VAL CG1 C 21.424 0.3 1 541 781 49 VAL CG2 C 21.532 0.3 1 542 781 49 VAL N N 118.864 0.3 1 543 782 50 VAL H H 7.500 0.020 1 544 782 50 VAL HA H 4.168 0.020 1 545 782 50 VAL HB H 2.141 0.020 1 546 782 50 VAL HG1 H 0.899 0.020 1 547 782 50 VAL C C 176.667 0.3 1 548 782 50 VAL CA C 62.624 0.3 1 549 782 50 VAL CB C 32.083 0.3 1 550 782 50 VAL CG1 C 20.959 0.3 1 551 782 50 VAL N N 119.089 0.3 1 552 783 51 THR H H 7.797 0.020 1 553 783 51 THR HA H 4.378 0.020 1 554 783 51 THR HB H 4.233 0.020 1 555 783 51 THR HG2 H 1.087 0.020 1 556 783 51 THR C C 173.762 0.3 1 557 783 51 THR CA C 61.398 0.3 1 558 783 51 THR CB C 70.067 0.3 1 559 783 51 THR CG2 C 21.772 0.3 1 560 783 51 THR N N 114.291 0.3 1 561 784 52 GLY H H 7.971 0.020 1 562 784 52 GLY HA2 H 3.867 0.020 2 563 784 52 GLY HA3 H 4.069 0.020 2 564 784 52 GLY C C 171.631 0.3 1 565 784 52 GLY CA C 45.366 0.3 1 566 784 52 GLY N N 110.415 0.3 1 567 785 53 PRO HA H 4.330 0.020 1 568 785 53 PRO HB2 H 1.951 0.020 2 569 785 53 PRO HB3 H 2.260 0.020 2 570 785 53 PRO HG2 H 1.946 0.020 1 571 785 53 PRO HG3 H 1.946 0.020 1 572 785 53 PRO HD2 H 3.481 0.020 2 573 785 53 PRO HD3 H 3.662 0.020 2 574 785 53 PRO CA C 64.238 0.3 1 575 785 53 PRO CB C 31.870 0.3 1 576 785 53 PRO CG C 27.235 0.3 1 577 785 53 PRO CD C 50.118 0.3 1 578 786 54 ALA H H 8.055 0.020 1 579 786 54 ALA HA H 4.261 0.020 1 580 786 54 ALA HB H 1.337 0.020 1 581 786 54 ALA C C 178.695 0.3 1 582 786 54 ALA CA C 52.832 0.3 1 583 786 54 ALA CB C 18.779 0.3 1 584 786 54 ALA N N 121.383 0.3 1 585 787 55 LEU H H 7.817 0.020 1 586 787 55 LEU HA H 4.256 0.020 1 587 787 55 LEU HB2 H 1.542 0.020 1 588 787 55 LEU HB3 H 1.542 0.020 1 589 787 55 LEU HG H 1.564 0.020 1 590 787 55 LEU HD1 H 0.736 0.020 2 591 787 55 LEU HD2 H 0.699 0.020 2 592 787 55 LEU C C 177.703 0.3 1 593 787 55 LEU CA C 55.227 0.3 1 594 787 55 LEU CB C 42.637 0.3 1 595 787 55 LEU CG C 27.018 0.3 1 596 787 55 LEU CD1 C 25.370 0.3 1 597 787 55 LEU CD2 C 23.758 0.3 1 598 787 55 LEU N N 119.446 0.3 1 599 788 56 ALA H H 7.986 0.020 1 600 788 56 ALA HA H 4.269 0.020 1 601 788 56 ALA HB H 1.394 0.020 1 602 788 56 ALA C C 177.559 0.3 1 603 788 56 ALA CA C 52.411 0.3 1 604 788 56 ALA CB C 19.851 0.3 1 605 788 56 ALA N N 123.067 0.3 1 606 789 57 GLU H H 8.183 0.020 1 607 789 57 GLU HA H 4.320 0.020 1 608 789 57 GLU HB2 H 1.918 0.020 1 609 789 57 GLU HB3 H 1.918 0.020 1 610 789 57 GLU HG2 H 2.292 0.020 1 611 789 57 GLU HG3 H 2.292 0.020 1 612 789 57 GLU C C 176.271 0.3 1 613 789 57 GLU CA C 56.187 0.3 1 614 789 57 GLU CB C 30.484 0.3 1 615 789 57 GLU CG C 36.307 0.3 1 616 789 57 GLU N N 118.715 0.3 1 617 790 58 ILE H H 7.912 0.020 1 618 790 58 ILE HA H 4.279 0.020 1 619 790 58 ILE HB H 1.644 0.020 1 620 790 58 ILE HG12 H 1.008 0.020 2 621 790 58 ILE HG13 H 1.359 0.020 2 622 790 58 ILE HG2 H 0.724 0.020 1 623 790 58 ILE HD1 H 0.410 0.020 1 624 790 58 ILE C C 175.057 0.3 1 625 790 58 ILE CA C 60.376 0.3 1 626 790 58 ILE CB C 39.854 0.3 1 627 790 58 ILE CG1 C 27.650 0.3 1 628 790 58 ILE CG2 C 16.931 0.3 1 629 790 58 ILE CD1 C 13.669 0.3 1 630 790 58 ILE N N 122.121 0.3 1 631 791 59 ASP H H 8.694 0.020 1 632 791 59 ASP HA H 4.849 0.020 1 633 791 59 ASP HB2 H 2.765 0.020 2 634 791 59 ASP HB3 H 2.801 0.020 2 635 791 59 ASP C C 175.633 0.3 1 636 791 59 ASP CA C 53.287 0.3 1 637 791 59 ASP CB C 42.855 0.3 1 638 791 59 ASP N N 128.072 0.3 1 639 792 60 LEU H H 8.435 0.020 1 640 792 60 LEU HA H 3.547 0.020 1 641 792 60 LEU HB2 H 0.960 0.020 2 642 792 60 LEU HB3 H 1.463 0.020 2 643 792 60 LEU HG H 1.199 0.020 1 644 792 60 LEU HD1 H 0.576 0.020 2 645 792 60 LEU HD2 H 0.448 0.020 2 646 792 60 LEU C C 178.429 0.3 1 647 792 60 LEU CA C 58.918 0.3 1 648 792 60 LEU CB C 42.318 0.3 1 649 792 60 LEU CG C 26.926 0.3 1 650 792 60 LEU CD1 C 25.281 0.3 1 651 792 60 LEU CD2 C 23.711 0.3 1 652 792 60 LEU N N 125.537 0.3 1 653 793 61 GLN H H 8.111 0.020 1 654 793 61 GLN HA H 4.026 0.020 1 655 793 61 GLN HB2 H 2.101 0.020 2 656 793 61 GLN HB3 H 2.180 0.020 2 657 793 61 GLN HG2 H 2.398 0.020 1 658 793 61 GLN HG3 H 2.398 0.020 1 659 793 61 GLN HE21 H 7.607 0.020 1 660 793 61 GLN HE22 H 6.804 0.020 1 661 793 61 GLN C C 179.374 0.3 1 662 793 61 GLN CA C 59.083 0.3 1 663 793 61 GLN CB C 27.954 0.3 1 664 793 61 GLN CG C 34.647 0.3 1 665 793 61 GLN N N 116.863 0.3 1 666 793 61 GLN NE2 N 112.121 0.3 1 667 794 62 GLU H H 8.311 0.020 1 668 794 62 GLU HA H 4.093 0.020 1 669 794 62 GLU HB2 H 2.084 0.020 2 670 794 62 GLU HB3 H 2.213 0.020 2 671 794 62 GLU HG2 H 2.220 0.020 2 672 794 62 GLU HG3 H 2.380 0.020 2 673 794 62 GLU C C 179.821 0.3 1 674 794 62 GLU CA C 59.376 0.3 1 675 794 62 GLU CB C 29.739 0.3 1 676 794 62 GLU CG C 36.575 0.3 1 677 794 62 GLU N N 122.694 0.3 1 678 795 63 LEU H H 8.324 0.020 1 679 795 63 LEU HA H 4.083 0.020 1 680 795 63 LEU HB2 H 1.422 0.020 2 681 795 63 LEU HB3 H 2.063 0.020 2 682 795 63 LEU HG H 1.615 0.020 1 683 795 63 LEU HD1 H 0.867 0.020 2 684 795 63 LEU HD2 H 0.924 0.020 2 685 795 63 LEU C C 177.934 0.3 1 686 795 63 LEU CA C 58.061 0.3 1 687 795 63 LEU CB C 41.363 0.3 1 688 795 63 LEU CG C 27.056 0.3 1 689 795 63 LEU CD1 C 22.635 0.3 1 690 795 63 LEU CD2 C 26.491 0.3 1 691 795 63 LEU N N 120.889 0.3 1 692 796 64 GLN H H 8.704 0.020 1 693 796 64 GLN HA H 3.807 0.020 1 694 796 64 GLN HB2 H 2.109 0.020 2 695 796 64 GLN HB3 H 2.208 0.020 2 696 796 64 GLN HG2 H 2.252 0.020 2 697 796 64 GLN HG3 H 2.318 0.020 2 698 796 64 GLN HE21 H 7.532 0.020 1 699 796 64 GLN HE22 H 6.772 0.020 1 700 796 64 GLN C C 178.331 0.3 1 701 796 64 GLN CA C 60.082 0.3 1 702 796 64 GLN CB C 28.619 0.3 1 703 796 64 GLN CG C 34.093 0.3 1 704 796 64 GLN N N 119.053 0.3 1 705 796 64 GLN NE2 N 111.900 0.3 1 706 797 65 GLY H H 8.139 0.020 1 707 797 65 GLY HA2 H 3.818 0.020 2 708 797 65 GLY HA3 H 3.992 0.020 2 709 797 65 GLY C C 176.262 0.3 1 710 797 65 GLY CA C 47.156 0.3 1 711 797 65 GLY N N 105.603 0.3 1 712 798 66 TYR H H 8.077 0.020 1 713 798 66 TYR HA H 4.206 0.020 1 714 798 66 TYR HB2 H 3.088 0.020 2 715 798 66 TYR HB3 H 3.188 0.020 2 716 798 66 TYR HD1 H 6.896 0.020 1 717 798 66 TYR HD2 H 6.896 0.020 1 718 798 66 TYR HE1 H 6.609 0.020 1 719 798 66 TYR HE2 H 6.609 0.020 1 720 798 66 TYR C C 178.376 0.3 1 721 798 66 TYR CA C 61.771 0.3 1 722 798 66 TYR CB C 39.184 0.3 1 723 798 66 TYR CD1 C 132.580 0.3 1 724 798 66 TYR CE1 C 118.304 0.3 1 725 798 66 TYR CE2 C 118.304 0.3 1 726 798 66 TYR N N 124.827 0.3 1 727 799 67 LEU H H 8.616 0.020 1 728 799 67 LEU HA H 3.609 0.020 1 729 799 67 LEU HB2 H 0.985 0.020 2 730 799 67 LEU HB3 H 1.774 0.020 2 731 799 67 LEU HG H 0.957 0.020 1 732 799 67 LEU HD1 H 0.670 0.020 2 733 799 67 LEU HD2 H 0.276 0.020 2 734 799 67 LEU C C 179.213 0.3 1 735 799 67 LEU CA C 57.702 0.3 1 736 799 67 LEU CB C 39.486 0.3 1 737 799 67 LEU CG C 26.205 0.3 1 738 799 67 LEU CD1 C 21.748 0.3 1 739 799 67 LEU CD2 C 25.543 0.3 1 740 799 67 LEU N N 117.998 0.3 1 741 800 68 GLN H H 8.356 0.020 1 742 800 68 GLN HA H 3.850 0.020 1 743 800 68 GLN HB2 H 2.107 0.020 1 744 800 68 GLN HB3 H 2.107 0.020 1 745 800 68 GLN HG2 H 2.382 0.020 1 746 800 68 GLN HG3 H 2.382 0.020 1 747 800 68 GLN HE21 H 7.470 0.020 1 748 800 68 GLN HE22 H 6.904 0.020 1 749 800 68 GLN C C 178.952 0.3 1 750 800 68 GLN CA C 58.925 0.3 1 751 800 68 GLN CB C 27.913 0.3 1 752 800 68 GLN CG C 34.297 0.3 1 753 800 68 GLN N N 117.250 0.3 1 754 800 68 GLN NE2 N 112.289 0.3 1 755 801 69 LYS H H 7.552 0.020 1 756 801 69 LYS HA H 3.870 0.020 1 757 801 69 LYS HB2 H 1.776 0.020 2 758 801 69 LYS HB3 H 1.850 0.020 2 759 801 69 LYS HG2 H 1.223 0.020 2 760 801 69 LYS HG3 H 1.449 0.020 2 761 801 69 LYS HD2 H 1.595 0.020 1 762 801 69 LYS HD3 H 1.595 0.020 1 763 801 69 LYS HE2 H 2.886 0.020 1 764 801 69 LYS HE3 H 2.886 0.020 1 765 801 69 LYS C C 178.119 0.3 1 766 801 69 LYS CA C 59.917 0.3 1 767 801 69 LYS CB C 31.400 0.3 1 768 801 69 LYS CG C 25.336 0.3 1 769 801 69 LYS CD C 29.355 0.3 1 770 801 69 LYS CE C 42.378 0.3 1 771 801 69 LYS N N 122.202 0.3 1 772 802 70 LYS H H 7.278 0.020 1 773 802 70 LYS HA H 3.722 0.020 1 774 802 70 LYS HB2 H 0.946 0.020 2 775 802 70 LYS HB3 H 1.890 0.020 2 776 802 70 LYS HG2 H -0.122 0.020 2 777 802 70 LYS HG3 H 0.578 0.020 2 778 802 70 LYS HD2 H 0.290 0.020 2 779 802 70 LYS HD3 H 0.862 0.020 2 780 802 70 LYS HE2 H 1.332 0.020 2 781 802 70 LYS HE3 H 1.646 0.020 2 782 802 70 LYS C C 179.196 0.3 1 783 802 70 LYS CA C 57.349 0.3 1 784 802 70 LYS CB C 31.412 0.3 1 785 802 70 LYS CG C 22.578 0.3 1 786 802 70 LYS CD C 27.266 0.3 1 787 802 70 LYS CE C 41.859 0.3 1 788 802 70 LYS N N 117.382 0.3 1 789 803 71 VAL H H 8.088 0.020 1 790 803 71 VAL HA H 4.319 0.020 1 791 803 71 VAL HB H 2.334 0.020 1 792 803 71 VAL HG1 H 1.067 0.020 2 793 803 71 VAL HG2 H 1.113 0.020 2 794 803 71 VAL C C 180.911 0.3 1 795 803 71 VAL CA C 64.840 0.3 1 796 803 71 VAL CB C 31.769 0.3 1 797 803 71 VAL CG1 C 23.400 0.3 1 798 803 71 VAL CG2 C 21.633 0.3 1 799 803 71 VAL N N 121.382 0.3 1 800 804 72 ARG H H 8.120 0.020 1 801 804 72 ARG HA H 4.070 0.020 1 802 804 72 ARG HB2 H 2.027 0.020 1 803 804 72 ARG HB3 H 2.027 0.020 1 804 804 72 ARG HG2 H 1.640 0.020 2 805 804 72 ARG HG3 H 1.904 0.020 2 806 804 72 ARG HD2 H 3.239 0.020 1 807 804 72 ARG HD3 H 3.239 0.020 1 808 804 72 ARG HE H 9.458 0.020 1 809 804 72 ARG CA C 59.819 0.3 1 810 804 72 ARG CB C 29.709 0.3 1 811 804 72 ARG CG C 27.322 0.3 1 812 804 72 ARG CD C 43.742 0.3 1 813 804 72 ARG N N 124.023 0.3 1 814 805 73 ASP H H 7.963 0.020 1 815 805 73 ASP HA H 4.718 0.020 1 816 805 73 ASP HB2 H 2.485 0.020 2 817 805 73 ASP HB3 H 2.880 0.020 2 818 805 73 ASP C C 175.068 0.3 1 819 805 73 ASP CA C 54.659 0.3 1 820 805 73 ASP CB C 40.654 0.3 1 821 805 73 ASP N N 117.628 0.3 1 822 806 74 GLN H H 8.203 0.020 1 823 806 74 GLN HA H 4.158 0.020 1 824 806 74 GLN HB2 H 2.398 0.020 2 825 806 74 GLN HB3 H 2.440 0.020 2 826 806 74 GLN HG2 H 2.358 0.020 1 827 806 74 GLN HG3 H 2.358 0.020 1 828 806 74 GLN HE21 H 7.531 0.020 1 829 806 74 GLN HE22 H 6.835 0.020 1 830 806 74 GLN C C 175.120 0.3 1 831 806 74 GLN CA C 57.421 0.3 1 832 806 74 GLN CB C 25.936 0.3 1 833 806 74 GLN CG C 34.612 0.3 1 834 806 74 GLN N N 113.191 0.3 1 835 806 74 GLN NE2 N 112.214 0.3 1 836 807 75 GLN H H 8.375 0.020 1 837 807 75 GLN HA H 4.474 0.020 1 838 807 75 GLN HB2 H 2.551 0.020 1 839 807 75 GLN HB3 H 2.551 0.020 1 840 807 75 GLN HG2 H 2.341 0.020 1 841 807 75 GLN HG3 H 2.341 0.020 1 842 807 75 GLN HE21 H 7.531 0.020 1 843 807 75 GLN HE22 H 6.838 0.020 1 844 807 75 GLN C C 174.234 0.3 1 845 807 75 GLN CA C 55.608 0.3 1 846 807 75 GLN CB C 30.780 0.3 1 847 807 75 GLN CG C 34.265 0.3 1 848 807 75 GLN N N 114.879 0.3 1 849 807 75 GLN NE2 N 112.198 0.3 1 850 808 76 LEU H H 7.423 0.020 1 851 808 76 LEU HA H 4.725 0.020 1 852 808 76 LEU HB2 H 1.469 0.020 1 853 808 76 LEU HB3 H 1.469 0.020 1 854 808 76 LEU HG H 1.906 0.020 1 855 808 76 LEU HD1 H 1.127 0.020 2 856 808 76 LEU HD2 H 1.048 0.020 2 857 808 76 LEU C C 173.559 0.3 1 858 808 76 LEU CA C 53.580 0.3 1 859 808 76 LEU CB C 47.994 0.3 1 860 808 76 LEU CG C 27.406 0.3 1 861 808 76 LEU CD1 C 24.884 0.3 1 862 808 76 LEU CD2 C 27.758 0.3 1 863 808 76 LEU N N 117.861 0.3 1 864 809 77 VAL H H 9.168 0.020 1 865 809 77 VAL HA H 4.398 0.020 1 866 809 77 VAL HB H 1.903 0.020 1 867 809 77 VAL HG1 H 1.126 0.020 2 868 809 77 VAL HG2 H 0.847 0.020 2 869 809 77 VAL C C 173.855 0.3 1 870 809 77 VAL CA C 61.750 0.3 1 871 809 77 VAL CB C 34.285 0.3 1 872 809 77 VAL CG1 C 24.708 0.3 1 873 809 77 VAL CG2 C 21.164 0.3 1 874 809 77 VAL N N 124.145 0.3 1 875 810 78 TYR H H 8.527 0.020 1 876 810 78 TYR HA H 5.203 0.020 1 877 810 78 TYR HB2 H 2.607 0.020 2 878 810 78 TYR HB3 H 2.740 0.020 2 879 810 78 TYR HD1 H 6.066 0.020 1 880 810 78 TYR HD2 H 6.066 0.020 1 881 810 78 TYR HE1 H 6.368 0.020 1 882 810 78 TYR HE2 H 6.368 0.020 1 883 810 78 TYR C C 174.515 0.3 1 884 810 78 TYR CA C 55.922 0.3 1 885 810 78 TYR CB C 41.482 0.3 1 886 810 78 TYR CD1 C 133.293 0.3 1 887 810 78 TYR CE1 C 117.618 0.3 1 888 810 78 TYR N N 126.619 0.3 1 889 811 79 SER H H 8.155 0.020 1 890 811 79 SER HA H 4.194 0.020 1 891 811 79 SER HB2 H 3.505 0.020 2 892 811 79 SER HB3 H 3.590 0.020 2 893 811 79 SER C C 173.761 0.3 1 894 811 79 SER CA C 57.168 0.3 1 895 811 79 SER CB C 64.037 0.3 1 896 811 79 SER N N 120.637 0.3 1 897 812 80 ALA H H 7.129 0.020 1 898 812 80 ALA HA H 3.877 0.020 1 899 812 80 ALA HB H 1.288 0.020 1 900 812 80 ALA CA C 52.967 0.3 1 901 812 80 ALA CB C 17.258 0.3 1 902 813 81 GLY H H 7.127 0.020 1 903 813 81 GLY HA2 H 3.577 0.020 2 904 813 81 GLY HA3 H 4.151 0.020 2 905 813 81 GLY C C 174.207 0.3 1 906 813 81 GLY CA C 45.455 0.3 1 907 813 81 GLY N N 100.936 0.3 1 908 814 82 VAL H H 7.394 0.020 1 909 814 82 VAL HA H 4.619 0.020 1 910 814 82 VAL HB H 1.831 0.020 1 911 814 82 VAL HG1 H 0.790 0.020 2 912 814 82 VAL HG2 H 0.752 0.020 2 913 814 82 VAL C C 172.512 0.3 1 914 814 82 VAL CA C 59.578 0.3 1 915 814 82 VAL CB C 35.841 0.3 1 916 814 82 VAL CG1 C 22.216 0.3 1 917 814 82 VAL CG2 C 18.628 0.3 1 918 814 82 VAL N N 114.659 0.3 1 919 815 83 TYR H H 8.590 0.020 1 920 815 83 TYR HA H 5.604 0.020 1 921 815 83 TYR HB2 H 2.839 0.020 2 922 815 83 TYR HB3 H 2.954 0.020 2 923 815 83 TYR HD1 H 7.117 0.020 1 924 815 83 TYR HD2 H 7.117 0.020 1 925 815 83 TYR HE1 H 6.480 0.020 1 926 815 83 TYR HE2 H 6.480 0.020 1 927 815 83 TYR C C 175.293 0.3 1 928 815 83 TYR CA C 57.394 0.3 1 929 815 83 TYR CB C 41.254 0.3 1 930 815 83 TYR CD1 C 133.125 0.3 1 931 815 83 TYR CE1 C 118.227 0.3 1 932 815 83 TYR N N 120.079 0.3 1 933 816 84 ARG H H 8.869 0.020 1 934 816 84 ARG HA H 4.935 0.020 1 935 816 84 ARG HB2 H 1.673 0.020 2 936 816 84 ARG HB3 H 1.925 0.020 2 937 816 84 ARG HG2 H 1.378 0.020 2 938 816 84 ARG HG3 H 1.667 0.020 2 939 816 84 ARG HD2 H 3.097 0.020 1 940 816 84 ARG HD3 H 3.097 0.020 1 941 816 84 ARG C C 174.931 0.3 1 942 816 84 ARG CA C 54.694 0.3 1 943 816 84 ARG CB C 34.969 0.3 1 944 816 84 ARG CG C 26.638 0.3 1 945 816 84 ARG CD C 43.959 0.3 1 946 816 84 ARG N N 115.045 0.3 1 947 817 85 LEU H H 9.049 0.020 1 948 817 85 LEU HA H 4.820 0.020 1 949 817 85 LEU HB2 H 1.569 0.020 2 950 817 85 LEU HB3 H 1.661 0.020 2 951 817 85 LEU HG H 1.701 0.020 1 952 817 85 LEU HD1 H 1.017 0.020 2 953 817 85 LEU HD2 H 0.934 0.020 2 954 817 85 LEU C C 175.540 0.3 1 955 817 85 LEU CA C 53.372 0.3 1 956 817 85 LEU CB C 40.602 0.3 1 957 817 85 LEU CG C 26.913 0.3 1 958 817 85 LEU CD1 C 22.925 0.3 1 959 817 85 LEU CD2 C 25.828 0.3 1 960 817 85 LEU N N 121.400 0.3 1 961 818 86 PRO HA H 4.347 0.020 1 962 818 86 PRO HB2 H 1.968 0.020 2 963 818 86 PRO HB3 H 2.210 0.020 2 964 818 86 PRO HG2 H 1.748 0.020 2 965 818 86 PRO HG3 H 2.097 0.020 2 966 818 86 PRO HD2 H 3.682 0.020 1 967 818 86 PRO HD3 H 3.682 0.020 1 968 818 86 PRO CA C 63.117 0.3 1 969 818 86 PRO CB C 32.071 0.3 1 970 818 86 PRO CG C 27.598 0.3 1 971 818 86 PRO CD C 50.530 0.3 1 972 819 87 LYS H H 8.249 0.020 1 973 819 87 LYS HA H 4.354 0.020 1 974 819 87 LYS HB2 H 1.762 0.020 2 975 819 87 LYS HB3 H 1.847 0.020 2 976 819 87 LYS HG2 H 1.467 0.020 1 977 819 87 LYS HG3 H 1.467 0.020 1 978 819 87 LYS HD2 H 1.723 0.020 1 979 819 87 LYS HD3 H 1.723 0.020 1 980 819 87 LYS HE2 H 3.028 0.020 1 981 819 87 LYS HE3 H 3.028 0.020 1 982 819 87 LYS C C 176.212 0.3 1 983 819 87 LYS CA C 56.272 0.3 1 984 819 87 LYS CB C 33.571 0.3 1 985 819 87 LYS CG C 24.793 0.3 1 986 819 87 LYS CD C 28.830 0.3 1 987 819 87 LYS CE C 42.297 0.3 1 988 819 87 LYS N N 121.069 0.3 1 989 820 88 ASN H H 8.536 0.020 1 990 820 88 ASN HA H 4.787 0.020 1 991 820 88 ASN HB2 H 2.803 0.020 2 992 820 88 ASN HB3 H 2.899 0.020 2 993 820 88 ASN HD21 H 7.466 0.020 1 994 820 88 ASN HD22 H 6.903 0.020 1 995 820 88 ASN C C 175.025 0.3 1 996 820 88 ASN CA C 53.360 0.3 1 997 820 88 ASN CB C 39.004 0.3 1 998 820 88 ASN N N 120.175 0.3 1 999 820 88 ASN ND2 N 112.377 0.3 1 1000 821 89 CYS H H 8.329 0.020 1 1001 821 89 CYS HA H 4.631 0.020 1 1002 821 89 CYS HB2 H 3.004 0.020 1 1003 821 89 CYS HB3 H 3.004 0.020 1 1004 821 89 CYS CA C 58.386 0.3 1 1005 821 89 CYS CB C 28.650 0.3 1 1006 821 89 CYS N N 119.523 0.3 1 1007 822 90 SER H H 8.012 0.020 1 1008 822 90 SER HA H 4.299 0.020 1 1009 822 90 SER HB2 H 3.881 0.020 1 1010 822 90 SER HB3 H 3.881 0.020 1 1011 822 90 SER C C 178.537 0.3 1 1012 822 90 SER CA C 60.230 0.3 1 1013 822 90 SER CB C 64.977 0.3 1 1014 822 90 SER N N 123.199 0.3 1 stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . _Experiment_label '3D 1H-13C filtered NOESY' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H-aliphatic 2 C C 3 H H-aliphatic stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_1 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_1 >> _Spectral_peak_list.Entry_ID 30590 >> _Spectral_peak_list.ID 1 >> _Spectral_peak_list.Name . >> _Spectral_peak_list.Sample_ID 1 >> _Spectral_peak_list.Sample_label $sample_1 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Experiment_ID 11 >> _Spectral_peak_list.Experiment_name '3D 1H-13C filtered NOESY' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 3 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID 1 >> _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >># Number of dimensions 3 >># INAME 1 H1 >># INAME 2 C13 >># INAME 3 H1 >> 1 4.229 59.190 0.913 0 U 4.985e+04 0.00e+00 - 0 940 520 2802 0 >># HD1 I68 >> 2 1.178 20.953 4.236 0 U 2.996e+05 0.00e+00 - 0 820 821 2712 0 >># HA L73 >> 3 1.178 20.953 0.792 0 U 4.943e+06 0.00e+00 - 0 820 821 2783 0 >># HD2 L73 >> 4 1.178 20.953 1.550 0 U 2.201e+06 0.00e+00 - 0 820 821 2933 0 >># HG L70 >> 5 1.178 20.953 7.704 0 U 2.731e+05 0.00e+00 - 0 820 821 2722 0 >># H R74 >> 6 1.178 20.953 1.467 0 U -7.644e+05 0.00e+00 - 0 820 821 2682 0 >># HB2 L70 >> 7 1.178 20.953 0.859 0 U -3.311e+06 0.00e+00 - 0 820 821 2714 0 >># HD1 L73 >> 8 0.825 16.812 0.960 0 U -1.238e+04 0.00e+00 - 0 2453 2456 1018 0 >># HD1 L753 >> 9 0.825 16.812 1.921 0 U 3.513e+03 0.00e+00 - 0 2453 2456 1220 0 >># HE M779 >> 10 3.057 31.672 0.848 0 U 1.252e+04 0.00e+00 - 0 2917 2846 1148 0 >># HD1 L765 >> 11 4.236 54.904 1.178 0 U -4.313e+04 0.00e+00 - 0 2712 2717 820 0 >># HG2 T763 >> 12 1.825 26.379 0.968 0 U 1.824e+04 0.00e+00 - 0 2409 2414 920 0 >># HG2 T756 >> 13 1.816 34.221 0.937 0 U 4.507e+03 0.00e+00 - 0 2465 2471 1143 0 >># HD2 L753 >> 14 1.573 16.364 6.902 0 U -3.141e+07 0.00e+00 - 0 1200 1199 2814 0 >># HD1 W10 >> 15 1.573 16.364 6.932 0 U 2.442e+07 0.00e+00 - 0 1200 1199 2819 0 >># HH2 W10 >> 16 1.573 16.364 6.800 0 U 7.970e+06 0.00e+00 - 0 1200 1199 2821 0 >># HZ3 W10 >> 17 0.848 22.368 7.130 0 U 7.394e+04 0.00e+00 - 0 1148 1202 2779 0 >># HZ2 W10 >> 18 0.848 22.368 3.057 0 U 2.022e+05 0.00e+00 - 0 1148 1202 2917 0 >># HB2 W10 >> 19 0.848 22.368 3.694 0 U 5.669e+05 0.00e+00 - 0 1148 1202 2115 0 >># HB T12 >> 20 0.848 22.368 6.800 0 U 9.205e+04 0.00e+00 - 0 1148 1202 2821 0 >># HZ3 W10 >> 21 0.848 22.368 8.603 0 U 4.099e+05 0.00e+00 - 0 1148 1202 2100 0 >># H K11 >> 22 0.792 23.473 1.178 0 U 3.746e+05 0.00e+00 - 0 2783 2890 820 0 >># HG2 T763 >> 23 0.792 23.473 1.611 0 U -5.357e+05 0.00e+00 - 0 2783 2890 816 0 >># HB A760 >> 24 0.792 23.473 0.968 0 U -6.286e+05 0.00e+00 - 0 2783 2890 920 0 >># HG2 T756 >> 25 1.611 19.277 0.792 0 U 1.918e+07 0.00e+00 - 0 816 279 2783 0 >># HD2 L73 >> 26 1.611 19.277 0.498 0 U 3.303e+06 0.00e+00 - 0 816 279 2430 0 >># HD1 I44 >> 27 1.611 19.277 0.121 0 U 6.154e+04 0.00e+00 - 0 816 279 2801 0 >># HD2 L70 >> 28 1.611 19.277 6.800 0 U 4.975e+05 0.00e+00 - 0 816 279 2821 0 >># HZ3 W10 >> 29 1.611 19.277 0.637 0 U -9.595e+06 0.00e+00 - 0 816 279 2927 0 >># HD1 L70 >> 30 1.611 19.277 1.369 0 U 6.350e+05 0.00e+00 - 0 816 279 2713 0 >># HB3 L73 >> 31 1.611 19.277 0.859 0 U -1.261e+07 0.00e+00 - 0 816 279 2714 0 >># HD1 L73 >> 32 1.550 26.959 1.178 0 U 7.041e+03 0.00e+00 - 0 2933 2934 820 0 >># HG2 T763 >> 33 0.968 21.617 1.825 0 U 1.897e+05 0.00e+00 - 0 920 921 2409 0 >># HG3 R42 >> 34 0.968 21.617 0.792 0 U 1.891e+06 0.00e+00 - 0 920 921 2783 0 >># HD2 L73 >> 35 0.968 21.617 3.041 0 U 2.254e+05 0.00e+00 - 0 920 921 2408 0 >># HD2 R42 >> 36 0.968 21.617 0.498 0 U 2.920e+05 0.00e+00 - 0 920 921 2430 0 >># HD1 I44 >> 37 0.968 21.617 0.121 0 U 5.840e+05 0.00e+00 - 0 920 921 2801 0 >># HD2 L70 >> 38 0.968 21.617 1.467 0 U 2.583e+05 0.00e+00 - 0 920 921 2682 0 >># HB2 L70 >> 39 0.968 21.617 0.859 0 U -1.238e+06 0.00e+00 - 0 920 921 2714 0 >># HD1 L73 >> 40 3.041 42.671 0.968 0 U 1.944e+04 0.00e+00 - 0 2408 2413 920 0 >># HG2 T756 >> 41 1.695 40.539 1.921 0 U -9.780e+03 0.00e+00 - 0 2660 2665 1220 0 >># HE M779 >> 42 3.694 70.465 0.848 0 U 2.410e+04 0.00e+00 - 0 2115 2119 1148 0 >># HD1 L765 >> 43 0.937 23.531 1.816 0 U 4.463e+05 0.00e+00 - 0 1143 1142 2465 0 >># HB3 K48 >> 44 0.937 23.531 0.712 0 U 7.868e+05 0.00e+00 - 0 1143 1142 2432 0 >># HG2 I44 >> 45 1.950 18.225 7.130 0 U 2.465e+05 0.00e+00 - 0 1212 1213 2779 0 >># HZ2 W10 >> 46 0.498 12.712 1.611 0 U -1.750e+04 0.00e+00 - 0 2430 2436 816 0 >># HB A760 >> 47 0.498 12.712 0.968 0 U 6.664e+03 0.00e+00 - 0 2430 2436 920 0 >># HG2 T756 >> 48 0.498 12.712 7.066 0 U -3.256e+03 0.00e+00 - 0 2430 2436 736 0 >># HD Y757 >> 49 0.498 12.712 6.595 0 U 8.068e+03 0.00e+00 - 0 2430 2436 777 0 >># HE Y757 >> 50 2.945 59.421 0.859 0 U -3.128e+03 0.00e+00 - 0 824 525 2714 0 >># HD1 L73 >> 51 0.627 23.772 6.800 0 U 6.211e+04 0.00e+00 - 0 1203 1204 2821 0 >># HZ3 W10 >> 52 0.121 25.511 1.611 0 U -3.095e+03 0.00e+00 - 0 2801 2929 816 0 >># HB A760 >> 53 0.121 25.511 0.968 0 U -3.941e+03 0.00e+00 - 0 2801 2929 920 0 >># HG2 T756 >> 54 0.121 25.511 7.066 0 U 7.466e+03 0.00e+00 - 0 2801 2929 736 0 >># HD Y757 >> 55 0.121 25.511 3.999 0 U 1.676e+04 0.00e+00 - 0 2801 2929 818 0 >># HA T763 >> 56 1.421 21.151 1.914 0 U -1.375e+07 0.00e+00 - 0 2640 2644 1219 0 >># HG M779 >> 57 1.421 21.151 1.921 0 U 1.351e+07 0.00e+00 - 0 2640 2644 1220 0 >># HE M779 >> 58 0.712 17.296 0.937 0 U 2.051e+04 0.00e+00 - 0 2432 2438 1143 0 >># HD2 L753 >> 59 0.712 17.296 6.595 0 U 2.660e+03 0.00e+00 - 0 2432 2438 777 0 >># HE Y757 >> 60 0.960 25.757 0.825 0 U 5.648e+05 0.00e+00 - 0 1018 1015 2453 0 >># HB A46 >> 61 0.960 25.757 3.963 0 U 3.768e+05 0.00e+00 - 0 1018 1015 2459 0 >># HA2 G47 >> 62 0.960 25.757 3.394 0 U 2.163e+05 0.00e+00 - 0 1018 1015 2797 0 >># HA3 G47 >> 63 3.963 45.575 0.960 0 U -6.048e+04 0.00e+00 - 0 2459 2461 1018 0 >># HD1 L753 >> 64 0.913 13.351 4.229 0 U 5.111e+03 0.00e+00 - 0 2802 2827 940 0 >># HA M776 >> 65 0.913 13.351 7.146 0 U 2.178e+05 0.00e+00 - 0 2802 2827 786 0 >># HZ F780 >> 66 0.913 13.351 7.215 0 U -2.220e+05 0.00e+00 - 0 2802 2827 785 0 >># HE F780 >> 67 0.913 13.351 6.595 0 U -1.815e+04 0.00e+00 - 0 2802 2827 777 0 >># HE Y757 >> 68 0.913 13.351 1.921 0 U 1.338e+04 0.00e+00 - 0 2802 2827 1220 0 >># HE M779 >> 69 1.914 31.839 1.421 0 U 5.604e+04 0.00e+00 - 0 1219 1218 2640 0 >># HB A66 >> 70 1.467 43.538 1.178 0 U 5.779e+04 0.00e+00 - 0 2682 2686 820 0 >># HG2 T763 >> 71 1.467 43.538 0.968 0 U -4.742e+04 0.00e+00 - 0 2682 2686 920 0 >># HG2 T756 >> 72 0.637 23.478 1.611 0 U 2.982e+05 0.00e+00 - 0 2927 2928 816 0 >># HB A760 >> 73 3.394 45.575 0.960 0 U -9.297e+03 0.00e+00 - 0 2797 2461 1018 0 >># HD1 L753 >> 74 1.369 42.331 1.611 0 U 6.340e+04 0.00e+00 - 0 2713 2718 816 0 >># HB A760 >> 75 0.859 24.964 1.178 0 U 3.091e+05 0.00e+00 - 0 2714 2719 820 0 >># HG2 T763 >> 76 0.859 24.964 1.611 0 U 3.838e+03 0.00e+00 - 0 2714 2719 816 0 >># HB A760 >> 77 0.859 24.964 0.968 0 U -1.003e+06 0.00e+00 - 0 2714 2719 920 0 >># HG2 T756 >> 78 0.859 24.964 2.945 0 U 1.715e+04 0.00e+00 - 0 2714 2719 824 0 >># HA M761 >> 79 0.859 24.964 3.999 0 U 7.325e+03 0.00e+00 - 0 2714 2719 818 0 >># HA T763 >> 80 0.859 24.964 0.861 0 U 8.749e+05 0.00e+00 - 0 2714 2719 1198 0 >># HD1 L762 >> 81 1.921 17.651 0.825 0 U 2.134e+07 0.00e+00 - 0 1220 1221 2453 0 >># HB A46 >> 82 1.921 17.651 1.695 0 U 1.513e+06 0.00e+00 - 0 1220 1221 2660 0 >># HB I68 >> 83 1.921 17.651 1.421 0 U 1.102e+06 0.00e+00 - 0 1220 1221 2640 0 >># HB A66 >> 84 1.921 17.651 0.913 0 U -1.832e+07 0.00e+00 - 0 1220 1221 2802 0 >># HD1 I68 >> 85 3.999 66.746 0.121 0 U -3.167e+04 0.00e+00 - 0 818 477 2801 0 >># HD2 L70 >> 86 3.999 66.746 0.859 0 U 4.325e+04 0.00e+00 - 0 818 477 2714 0 >># HD1 L73 >> 87 0.902 16.943 7.215 0 U -5.196e+03 0.00e+00 - 0 2828 2826 785 0 >># HE F780 >> 88 0.902 16.943 6.595 0 U 9.051e+02 0.00e+00 - 0 2828 2826 777 0 >># HE Y757 >> 89 0.861 22.311 0.859 0 U 3.773e+05 0.00e+00 - 0 1198 1197 2714 0 >># HD1 L73 >>; >> >> loop_ >> _Spectral_dim.ID >> _Spectral_dim.Axis_code >> _Spectral_dim.Spectrometer_frequency >> _Spectral_dim.Atom_type >> _Spectral_dim.Atom_isotope_number >> _Spectral_dim.Spectral_region >> _Spectral_dim.Magnetization_linkage_ID >> _Spectral_dim.Under_sampling_type >> _Spectral_dim.Sweep_width >> _Spectral_dim.Sweep_width_units >> _Spectral_dim.Value_first_point >> _Spectral_dim.Absolute_peak_positions >> _Spectral_dim.Acquisition >> _Spectral_dim.Center_frequency_offset >> _Spectral_dim.Encoding_code >> _Spectral_dim.Encoded_reduced_dimension_ID >> _Spectral_dim.Entry_ID >> _Spectral_dim.Spectral_peak_list_ID >> >> 1 . . H 1 H-aliphatic 3 . 10.9872 ppm . . . 4.692 . . 30590 1 >> 2 . . C 13 C . . 72 ppm . . . 38 . . 30590 1 >> 3 . . H 1 H-aliphatic 1 . 10.9872 ppm . . . 4.692 . . 30590 1 >> >> stop_ >> >>save_ >> ; save_