data_5969 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of holo-Neocarzinostatin ; _BMRB_accession_number 5969 _BMRB_flat_file_name bmr5969.str _Entry_type original _Submission_date 2003-10-13 _Accession_date 2003-10-13 _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 Takashima Hiroyuki . . 2 Ishino Tetsuya . . 3 Yoshida Takuya . . 4 Hasuda Katsumi . . 5 Ohkubo Tadayasu . . 6 Kobayashi Yuji . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 544 "13C chemical shifts" 179 "15N chemical shifts" 115 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-05-03 original BMRB . stop_ _Original_release_date 2003-10-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution NMR structure investigation for releasing mechanism of neocarzinostatin chromophore from holoprotein. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15640161 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Takashima Hiroyuki . . 2 Yoshida Takuya . . 3 Ishino Tetsuya . . 4 Hasuda Katsumi . . 5 Ohkubo Tadayasu . . 6 Kobayashi Yuji . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 280 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11340 _Page_last 11346 _Year 2005 _Details . loop_ _Keyword '7 STRANDED BETA BARREL' CROMOPROTEIN 'PROTEIN-LIGAND COMPLEX' stop_ save_ ################################## # Molecular system description # ################################## save_system_holo-NCS _Saveframe_category molecular_system _Mol_system_name holo-neocarzinostatin _Abbreviation_common holo-NCS _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Neocarzinostatin $NCS 'Neocarzinostatin chromophore' $CHR stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function antibiotics stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_NCS _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Neocarzinostatin _Abbreviation_common NCS _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 113 _Mol_residue_sequence ; AAPTATVTPSSGLSDGTVVK VAGAGLQAGTAYDVGQCAWV DTGVLACNPADFSSVTADAN GSASTSLTVRRSFEGFLFDG TRWGTVDCTTAACQVGLSDA AGNGPEGVAISFN ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 ALA 3 PRO 4 THR 5 ALA 6 THR 7 VAL 8 THR 9 PRO 10 SER 11 SER 12 GLY 13 LEU 14 SER 15 ASP 16 GLY 17 THR 18 VAL 19 VAL 20 LYS 21 VAL 22 ALA 23 GLY 24 ALA 25 GLY 26 LEU 27 GLN 28 ALA 29 GLY 30 THR 31 ALA 32 TYR 33 ASP 34 VAL 35 GLY 36 GLN 37 CYS 38 ALA 39 TRP 40 VAL 41 ASP 42 THR 43 GLY 44 VAL 45 LEU 46 ALA 47 CYS 48 ASN 49 PRO 50 ALA 51 ASP 52 PHE 53 SER 54 SER 55 VAL 56 THR 57 ALA 58 ASP 59 ALA 60 ASN 61 GLY 62 SER 63 ALA 64 SER 65 THR 66 SER 67 LEU 68 THR 69 VAL 70 ARG 71 ARG 72 SER 73 PHE 74 GLU 75 GLY 76 PHE 77 LEU 78 PHE 79 ASP 80 GLY 81 THR 82 ARG 83 TRP 84 GLY 85 THR 86 VAL 87 ASP 88 CYS 89 THR 90 THR 91 ALA 92 ALA 93 CYS 94 GLN 95 VAL 96 GLY 97 LEU 98 SER 99 ASP 100 ALA 101 ALA 102 GLY 103 ASN 104 GLY 105 PRO 106 GLU 107 GLY 108 VAL 109 ALA 110 ILE 111 SER 112 PHE 113 ASN stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 1766 neocarzinostatin 100.00 113 100.00 100.00 3.09e-56 BMRB 5343 Neocarzinostatin 100.00 122 100.00 100.00 8.28e-57 BMRB 5344 'Neocarzinostatin apo-protein' 100.00 122 100.00 100.00 8.28e-57 BMRB 6888 Neocarzinostatin 100.00 122 100.00 100.00 8.28e-57 BMRB 695 neocarzinostatin 100.00 113 99.12 100.00 9.87e-56 PDB 1J5H 'Solution Structure Of Apo-Neocarzinostatin' 100.00 122 100.00 100.00 8.28e-57 PDB 1J5I 'Solution Structure Of A Novel Chromoprotein Derived From Apo-Neocarzinostatin And A Synthetic Chromophore' 100.00 122 100.00 100.00 8.28e-57 PDB 1NCO 'Structure Of The Antitumor Protein-Chromophore Complex Neocarzinostatin' 100.00 113 100.00 100.00 3.09e-56 PDB 1NOA 'Crystal Structure Of Apo-Neocarzinostatin At 0.15 Nm Resolution' 100.00 113 100.00 100.00 3.09e-56 PDB 1O5P 'Solution Structure Of Holo-Neocarzinostatin' 100.00 113 100.00 100.00 3.09e-56 PDB 2G0K 'Solution Structure Of Neocarzinostatin Apo-Protein' 100.00 122 100.00 100.00 8.28e-57 PDB 2G0L 'Solution Structure Of Neocarzinostatin Apo-Protein With Bound Flavone' 100.00 122 100.00 100.00 8.28e-57 DBJ BAA01764 'neocarzinostatin preapoprotein [Streptomyces carzinostaticus]' 100.00 147 100.00 100.00 6.13e-57 DBJ BAB83894 'neocarzinostatin apoprotein [synthetic construct]' 100.00 150 100.00 100.00 1.89e-56 DBJ BAB83895 'his-tagged neocarzinostatin apoprotein [synthetic construct]' 100.00 149 100.00 100.00 6.03e-57 DBJ BAB86365 'his-tagged neocarzinostatin apoprotein mutant F76W [synthetic construct]' 100.00 149 99.12 100.00 3.09e-56 DBJ BAB86366 'his-tagged neocarzinostatin apoprotein mutant F78W [synthetic construct]' 100.00 149 99.12 100.00 3.09e-56 GenBank AAB28103 'neocarzinostatin apoprotein; NCS apoprotein [Streptomyces carzinostaticus]' 100.00 147 100.00 100.00 6.13e-57 GenBank AAM77994 'neocarzinostatin apoprotein [Streptomyces carzinostaticus subsp. neocarzinostaticus]' 100.00 147 100.00 100.00 6.13e-57 SWISS-PROT P0A3R9 'Neocarzinostatin precursor (NCS) (Mitomalcin) (MMC)' 100.00 147 100.00 100.00 6.13e-57 SWISS-PROT P0A3S0 'Neocarzinostatin (NCS) (Mitomalcin) (MMC)' 100.00 113 100.00 100.00 3.09e-56 stop_ save_ ############# # Ligands # ############# save_CHR _Saveframe_category ligand _Mol_type non-polymer _Name_common "CHR (NEOCARZINOSTATIN-CHROMOPHORE)" _BMRB_code . _PDB_code CHR _Molecular_mass 659.636 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 14 09:35:20 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? O2 O2 O . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? O1 O1 O . 0 . ? C11 C11 C . 0 . ? O6 O6 O . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? O3 O3 O . 0 . ? C14 C14 C . 0 . ? N1 N1 N . 0 . ? C19 C19 C . 0 . ? C15 C15 C . 0 . ? O4 O4 O . 0 . ? C16 C16 C . 0 . ? O5 O5 O . 0 . ? C17 C17 C . 0 . ? C18 C18 C . 0 . ? C20 C20 C . 0 . ? O7 O7 O . 0 . ? C21 C21 C . 0 . ? C22 C22 C . 0 . ? O9 O9 O . 0 . ? C23 C23 C . 0 . ? C24 C24 C . 0 . ? C25 C25 C . 0 . ? C26 C26 C . 0 . ? C27 C27 C . 0 . ? C28 C28 C . 0 . ? O8 O8 O . 0 . ? C31 C31 C . 0 . ? C29 C29 C . 0 . ? C30 C30 C . 0 . ? C32 C32 C . 0 . ? C33 C33 C . 0 . ? O10 O10 O . 0 . ? C34 C34 C . 0 . ? O11 O11 O . 0 . ? O12 O12 O . 0 . ? C35 C35 C . 0 . ? H5 H5 H . 0 . ? H8 H8 H . 0 . ? H10 H10 H . 0 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? H13 H13 H . 0 . ? H14 H14 H . 0 . ? HN1 HN1 H . 0 . ? H191 H191 H . 0 . ? H192 H192 H . 0 . ? H193 H193 H . 0 . ? H15 H15 H . 0 . ? HO4 HO4 H . 0 . ? H16 H16 H . 0 . ? HO5 HO5 H . 0 . ? H17 H17 H . 0 . ? H181 H181 H . 0 . ? H182 H182 H . 0 . ? H183 H183 H . 0 . ? HO9 HO9 H . 0 . ? H23 H23 H . 0 . ? H24 H24 H . 0 . ? H27 H27 H . 0 . ? H311 H311 H . 0 . ? H312 H312 H . 0 . ? H313 H313 H . 0 . ? H29 H29 H . 0 . ? H321 H321 H . 0 . ? H322 H322 H . 0 . ? H323 H323 H . 0 . ? H33 H33 H . 0 . ? H351 H351 H . 0 . ? H352 H352 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING C1 C2 ? ? SING C1 C9 ? ? DOUB C1 C12 ? ? TRIP C2 C3 ? ? SING C3 C4 ? ? SING C4 O2 ? ? SING C4 C5 ? ? SING C4 C33 ? ? SING O2 C5 ? ? SING C5 C6 ? ? SING C5 H5 ? ? TRIP C6 C7 ? ? SING C7 C8 ? ? DOUB C8 C9 ? ? SING C8 H8 ? ? SING C9 C10 ? ? SING C10 O1 ? ? SING C10 C11 ? ? SING C10 H10 ? ? SING O1 C13 ? ? SING C11 O6 ? ? SING C11 C12 ? ? SING C11 H11 ? ? SING O6 C20 ? ? SING C12 H12 ? ? SING C13 O3 ? ? SING C13 C14 ? ? SING C13 H13 ? ? SING O3 C17 ? ? SING C14 N1 ? ? SING C14 C15 ? ? SING C14 H14 ? ? SING N1 C19 ? ? SING N1 HN1 ? ? SING C19 H191 ? ? SING C19 H192 ? ? SING C19 H193 ? ? SING C15 O4 ? ? SING C15 C16 ? ? SING C15 H15 ? ? SING O4 HO4 ? ? SING C16 O5 ? ? SING C16 C17 ? ? SING C16 H16 ? ? SING O5 HO5 ? ? SING C17 C18 ? ? SING C17 H17 ? ? SING C18 H181 ? ? SING C18 H182 ? ? SING C18 H183 ? ? DOUB C20 O7 ? ? SING C20 C21 ? ? DOUB C21 C22 ? ? SING C21 C26 ? ? SING C22 O9 ? ? SING C22 C23 ? ? SING O9 HO9 ? ? DOUB C23 C24 ? ? SING C23 H23 ? ? SING C24 C25 ? ? SING C24 H24 ? ? DOUB C25 C26 ? ? SING C25 C30 ? ? SING C26 C27 ? ? DOUB C27 C28 ? ? SING C27 H27 ? ? SING C28 O8 ? ? SING C28 C29 ? ? SING O8 C31 ? ? SING C31 H311 ? ? SING C31 H312 ? ? SING C31 H313 ? ? DOUB C29 C30 ? ? SING C29 H29 ? ? SING C30 C32 ? ? SING C32 H321 ? ? SING C32 H322 ? ? SING C32 H323 ? ? SING C33 O10 ? ? SING C33 C35 ? ? SING C33 H33 ? ? SING O10 C34 ? ? DOUB C34 O11 ? ? SING C34 O12 ? ? SING O12 C35 ? ? SING C35 H351 ? ? SING C35 H352 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $NCS 'Streptomyces carzinostaticus' 1897 Bacteria . Streptomyces carzinostaticus 'Strain provided by Pola inc.' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name _Details $NCS 'purified from the natural source' . . . . . ; Streptomyces carzinostaticus was grown and labeled in 15N, 13C labeled amino acid mixtures (enriched Chlorella). ; stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NCS 2.5 mM '[U-90% 15N; U-90% 13C]' $CHR 2.5 mM '[U-10% 13C]' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 'NIH 2.0.6' loop_ _Task refinement stop_ _Details ; Schwieters, C.D., et. al. (2003) J. Magn. Res. 160, 66-74. ; save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _Field_strength 750 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ save_2D_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . M pH 5.0 0.1 n/a pressure 1 . atm temperature 303 0.05 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 15N-separated NOESY' '3D 13C-separated NOESY' '2D NOESY' '3D HNCA' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name Neocarzinostatin _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 ALA CA C 50.65 0.05 1 2 . 1 ALA CB C 18.64 0.05 1 3 . 1 ALA HA H 4.19 0.01 1 4 . 1 ALA HB H 1.66 0.01 1 5 . 2 ALA N N 125.70 0.04 1 6 . 2 ALA CA C 49.62 0.02 1 7 . 2 ALA H H 8.60 0.01 1 8 . 2 ALA HA H 4.86 0.01 1 9 . 2 ALA HB H 1.51 0.01 1 10 . 3 PRO CA C 61.67 0.02 1 11 . 3 PRO CD C 49.50 0.21 1 12 . 3 PRO HA H 5.20 0.01 1 13 . 3 PRO HB2 H 1.56 0.01 1 14 . 3 PRO HB3 H 2.18 0.01 1 15 . 3 PRO HG2 H 2.04 0.01 2 16 . 3 PRO HG3 H 2.13 0.01 2 17 . 3 PRO HD2 H 3.83 0.01 2 18 . 3 PRO HD3 H 3.92 0.01 2 19 . 4 THR N N 115.75 0.02 1 20 . 4 THR CA C 60.06 0.05 1 21 . 4 THR CB C 71.79 0.05 1 22 . 4 THR H H 8.95 0.01 1 23 . 4 THR HA H 4.65 0.01 1 24 . 4 THR HB H 4.20 0.01 1 25 . 4 THR HG2 H 1.22 0.01 1 26 . 5 ALA N N 124.33 0.06 1 27 . 5 ALA CA C 49.53 0.03 1 28 . 5 ALA CB C 21.09 0.05 1 29 . 5 ALA H H 8.46 0.01 1 30 . 5 ALA HA H 5.55 0.01 1 31 . 5 ALA HB H 1.20 0.01 1 32 . 6 THR N N 113.60 0.07 1 33 . 6 THR CA C 59.53 0.05 1 34 . 6 THR CB C 71.32 0.14 1 35 . 6 THR H H 8.97 0.01 1 36 . 6 THR HA H 4.63 0.01 1 37 . 6 THR HB H 4.16 0.01 1 38 . 6 THR HG2 H 1.18 0.01 1 39 . 7 VAL N N 126.27 0.02 1 40 . 7 VAL CA C 60.35 0.12 1 41 . 7 VAL CB C 34.33 0.07 1 42 . 7 VAL H H 8.73 0.01 1 43 . 7 VAL HA H 5.02 0.01 1 44 . 7 VAL HB H 1.81 0.01 1 45 . 7 VAL HG1 H 0.86 0.01 2 46 . 7 VAL HG2 H 0.93 0.01 2 47 . 8 THR N N 121.95 0.02 1 48 . 8 THR CA C 57.67 0.03 1 49 . 8 THR CB C 71.26 0 1 50 . 8 THR CG2 C 19.94 0.04 1 51 . 8 THR H H 8.88 0.01 1 52 . 8 THR HA H 4.93 0.01 1 53 . 8 THR HB H 4.12 0.01 1 54 . 8 THR HG2 H 1.34 0.01 1 55 . 9 PRO CA C 63.39 0.03 1 56 . 9 PRO CD C 49.14 0.02 1 57 . 9 PRO HA H 5.26 0.01 1 58 . 9 PRO HB2 H 2.30 0.01 1 59 . 9 PRO HB3 H 2.52 0.01 1 60 . 9 PRO HG2 H 2.00 0.01 2 61 . 9 PRO HG3 H 2.18 0.01 2 62 . 9 PRO HD2 H 3.76 0.01 2 63 . 9 PRO HD3 H 3.92 0.01 2 64 . 10 SER N N 106.40 0.1 1 65 . 10 SER CA C 56.87 0.01 1 66 . 10 SER H H 8.58 0.01 1 67 . 10 SER HA H 4.67 0.01 1 68 . 10 SER HB2 H 4.47 0.01 1 69 . 10 SER HB3 H 4.47 0.01 1 70 . 11 SER N N 117.27 0.04 1 71 . 11 SER CA C 55.40 0.05 1 72 . 11 SER H H 7.77 0.01 1 73 . 11 SER HA H 5.37 0.01 1 74 . 11 SER HB2 H 3.84 0.01 1 75 . 11 SER HB3 H 3.84 0.01 1 76 . 12 GLY N N 112.28 0.04 1 77 . 12 GLY CA C 45.48 0.05 1 78 . 12 GLY H H 8.43 0.01 1 79 . 12 GLY HA2 H 3.80 0.01 2 80 . 12 GLY HA3 H 3.97 0.01 2 81 . 13 LEU N N 118.06 0.08 1 82 . 13 LEU CA C 53.84 0.05 1 83 . 13 LEU H H 7.96 0.01 1 84 . 13 LEU HA H 4.15 0.01 1 85 . 13 LEU HB2 H 0.88 0.01 1 86 . 13 LEU HB3 H 0.88 0.01 1 87 . 13 LEU HG H 1.32 0.01 1 88 . 13 LEU HD1 H 0.47 0.01 1 89 . 13 LEU HD2 H 0.67 0.01 1 90 . 14 SER N N 114.48 0.03 1 91 . 14 SER CA C 55.56 0.05 1 92 . 14 SER H H 7.81 0.01 1 93 . 14 SER HA H 5.22 0.01 1 94 . 14 SER HB2 H 3.97 0.01 2 95 . 14 SER HB3 H 4.13 0.01 2 96 . 15 ASP N N 123.81 0.06 1 97 . 15 ASP CA C 56.28 0.16 1 98 . 15 ASP CB C 41.23 0.08 1 99 . 15 ASP H H 9.21 0.01 1 100 . 15 ASP HA H 4.54 0.01 1 101 . 15 ASP HB2 H 2.73 0.01 1 102 . 15 ASP HB3 H 2.91 0.01 1 103 . 16 GLY N N 117.22 0.08 1 104 . 16 GLY CA C 44.90 0.05 1 105 . 16 GLY H H 8.92 0.01 1 106 . 16 GLY HA2 H 3.73 0.01 1 107 . 16 GLY HA3 H 4.52 0.01 1 108 . 17 THR N N 119.62 0.02 1 109 . 17 THR CA C 64.11 0.05 1 110 . 17 THR CB C 68.81 0.05 1 111 . 17 THR H H 7.75 0.01 1 112 . 17 THR HA H 4.09 0.01 1 113 . 17 THR HB H 4.12 0.01 1 114 . 17 THR HG2 H 1.23 0.01 1 115 . 18 VAL N N 127.69 0.03 1 116 . 18 VAL CA C 61.05 0.11 1 117 . 18 VAL H H 8.40 0.01 1 118 . 18 VAL HA H 4.88 0.01 1 119 . 18 VAL HB H 2.07 0.01 1 120 . 18 VAL HG1 H 1.02 0.01 1 121 . 18 VAL HG2 H 1.21 0.01 1 122 . 19 VAL N N 123.78 0.1 1 123 . 19 VAL CA C 57.71 0.05 1 124 . 19 VAL H H 9.42 0.01 1 125 . 19 VAL HA H 5.00 0.01 1 126 . 19 VAL HB H 2.12 0.01 1 127 . 19 VAL HG1 H 0.88 0.01 2 128 . 19 VAL HG2 H 0.98 0.01 2 129 . 20 LYS N N 122.63 0.02 1 130 . 20 LYS CA C 54.25 0.05 1 131 . 20 LYS H H 8.68 0.01 1 132 . 20 LYS HA H 4.95 0.01 1 133 . 20 LYS HB2 H 1.88 0.01 2 134 . 20 LYS HB3 H 2.01 0.01 2 135 . 20 LYS HG2 H 1.45 0.01 2 136 . 20 LYS HG3 H 1.60 0.01 2 137 . 20 LYS HD2 H 1.78 0.01 1 138 . 20 LYS HD3 H 1.78 0.01 1 139 . 20 LYS HE2 H 3.08 0.01 1 140 . 20 LYS HE3 H 3.08 0.01 1 141 . 21 VAL N N 128.80 0.06 1 142 . 21 VAL CA C 59.97 0.05 1 143 . 21 VAL H H 9.03 0.01 1 144 . 21 VAL HA H 4.88 0.01 1 145 . 21 VAL HB H 1.79 0.01 1 146 . 21 VAL HG1 H 0.75 0.01 2 147 . 21 VAL HG2 H 0.90 0.05 2 148 . 22 ALA N N 130.69 0.05 1 149 . 22 ALA CA C 49.29 0.01 1 150 . 22 ALA CB C 21.11 0.05 1 151 . 22 ALA H H 8.96 0.01 1 152 . 22 ALA HA H 5.34 0.01 1 153 . 22 ALA HB H 1.42 0.01 1 154 . 23 GLY N N 108.94 0.01 1 155 . 23 GLY CA C 42.60 0.03 1 156 . 23 GLY H H 9.16 0.01 1 157 . 23 GLY HA2 H 3.20 0.01 1 158 . 23 GLY HA3 H 5.42 0.01 1 159 . 24 ALA N N 127.46 0.09 1 160 . 24 ALA CA C 50.00 0.03 1 161 . 24 ALA CB C 21.34 0.05 1 162 . 24 ALA H H 8.86 0.01 1 163 . 24 ALA HA H 5.06 0.01 1 164 . 24 ALA HB H 1.35 0.01 1 165 . 25 GLY N N 109.51 0.12 1 166 . 25 GLY CA C 45.48 0.05 1 167 . 25 GLY H H 8.94 0.01 1 168 . 25 GLY HA2 H 3.85 0.01 1 169 . 25 GLY HA3 H 3.96 0.01 1 170 . 26 LEU N N 119.60 0.03 1 171 . 26 LEU CA C 52.04 0.05 1 172 . 26 LEU CD1 C 24.84 0.03 1 173 . 26 LEU CD2 C 19.51 0.04 1 174 . 26 LEU H H 9.02 0.01 1 175 . 26 LEU HA H 4.01 0.01 1 176 . 26 LEU HB2 H 1.25 0.01 1 177 . 26 LEU HB3 H 1.25 0.01 1 178 . 26 LEU HG H 1.38 0.01 1 179 . 26 LEU HD1 H 0.15 0.01 1 180 . 26 LEU HD2 H 0.05 0.01 1 181 . 27 GLN N N 120.24 0.02 1 182 . 27 GLN NE2 N 114.05 0.01 1 183 . 27 GLN CA C 54.59 0.05 1 184 . 27 GLN H H 8.17 0.01 1 185 . 27 GLN HA H 4.32 0.01 1 186 . 27 GLN HB2 H 1.44 0.01 2 187 . 27 GLN HB3 H 2.15 0.01 2 188 . 27 GLN HG2 H 2.25 0.01 2 189 . 27 GLN HG3 H 2.45 0.01 2 190 . 28 ALA N N 130.85 0.11 1 191 . 28 ALA CA C 52.80 0 1 192 . 28 ALA H H 8.61 0.01 1 193 . 28 ALA HA H 4.11 0.01 1 194 . 28 ALA HB H 1.47 0.01 1 195 . 29 GLY N N 112.03 0.03 1 196 . 29 GLY CA C 44.87 0 1 197 . 29 GLY H H 8.01 0.01 1 198 . 29 GLY HA2 H 3.73 0.01 1 199 . 29 GLY HA3 H 4.30 0.01 1 200 . 30 THR N N 120.03 0.04 1 201 . 30 THR CA C 62.49 0.05 1 202 . 30 THR CB C 69.21 0.05 1 203 . 30 THR H H 8.06 0.01 1 204 . 30 THR HA H 4.36 0.01 1 205 . 30 THR HB H 4.49 0.01 1 206 . 30 THR HG2 H 1.09 0.01 1 207 . 31 ALA N N 130.59 0.05 1 208 . 31 ALA CA C 50.43 0.05 1 209 . 31 ALA H H 8.56 0.01 1 210 . 31 ALA HA H 5.19 0.01 1 211 . 31 ALA HB H 1.43 0.01 1 212 . 32 TYR N N 121.37 0.13 1 213 . 32 TYR CA C 56.30 0.05 1 214 . 32 TYR H H 9.44 0.01 1 215 . 32 TYR HA H 4.65 0.01 1 216 . 32 TYR HB2 H 2.53 0.01 1 217 . 32 TYR HB3 H 2.53 0.01 1 218 . 32 TYR HD1 H 6.92 0.01 1 219 . 32 TYR HE1 H 6.88 0.01 1 220 . 33 ASP N N 121.80 0.08 1 221 . 33 ASP CA C 53.70 0.1 1 222 . 33 ASP CB C 39.73 0.01 1 223 . 33 ASP H H 8.89 0.01 1 224 . 33 ASP HA H 5.22 0.01 1 225 . 33 ASP HB2 H 2.13 0.01 1 226 . 33 ASP HB3 H 2.57 0.01 1 227 . 34 VAL N N 124.42 0.03 1 228 . 34 VAL CA C 59.28 0.05 1 229 . 34 VAL H H 8.60 0.01 1 230 . 34 VAL HA H 4.94 0.01 1 231 . 34 VAL HB H 1.91 0.01 1 232 . 34 VAL HG1 H 0.85 0.01 2 233 . 34 VAL HG2 H 0.91 0.01 2 234 . 35 GLY N N 112.19 0.02 1 235 . 35 GLY CA C 45.52 0.05 1 236 . 35 GLY H H 8.31 0.01 1 237 . 35 GLY HA2 H 3.84 0.01 2 238 . 35 GLY HA3 H 4.94 0.01 2 239 . 36 GLN N N 122.49 0.1 1 240 . 36 GLN NE2 N 115.00 0.08 1 241 . 36 GLN CA C 51.88 0.17 1 242 . 36 GLN H H 9.20 0.01 1 243 . 36 GLN HA H 5.77 0.01 1 244 . 36 GLN HB2 H 1.93 0.01 2 245 . 36 GLN HB3 H 2.19 0.01 2 246 . 36 GLN HG2 H 2.55 0.01 1 247 . 36 GLN HG3 H 2.55 0.01 1 248 . 36 GLN HE21 H 6.21 0.01 2 249 . 36 GLN HE22 H 9.55 0.01 2 250 . 37 CYS N N 123.11 0.02 1 251 . 37 CYS CA C 55.00 0.05 1 252 . 37 CYS H H 9.00 0.01 1 253 . 37 CYS HA H 5.56 0.01 1 254 . 37 CYS HB2 H 1.98 0.01 1 255 . 37 CYS HB3 H 2.17 0.01 1 256 . 38 ALA N N 122.72 0.06 1 257 . 38 ALA CA C 50.76 0.05 1 258 . 38 ALA H H 9.27 0.01 1 259 . 38 ALA HA H 4.66 0.01 1 260 . 38 ALA HB H 1.29 0.01 1 261 . 39 TRP N N 126.28 0.04 1 262 . 39 TRP CA C 55.46 0.08 1 263 . 39 TRP CB C 26.22 0.03 1 264 . 39 TRP H H 9.27 0.01 1 265 . 39 TRP HA H 5.14 0.01 1 266 . 39 TRP HB2 H 3.22 0.01 1 267 . 39 TRP HB3 H 3.22 0.01 1 268 . 39 TRP HE1 H 10.38 0.01 1 269 . 39 TRP HD1 H 7.39 0.01 1 270 . 39 TRP HE3 H 7.57 0.01 1 271 . 39 TRP HZ3 H 6.79 0.01 1 272 . 39 TRP HH2 H 7.34 0.01 1 273 . 39 TRP HZ2 H 7.78 0.01 1 274 . 40 VAL N N 121.53 0.1 1 275 . 40 VAL CA C 60.97 0.01 1 276 . 40 VAL CB C 31.23 0 1 277 . 40 VAL CG1 C 16.17 0.02 1 278 . 40 VAL CG2 C 21.82 0.03 1 279 . 40 VAL H H 8.01 0.01 1 280 . 40 VAL HA H 4.19 0.01 1 281 . 40 VAL HB H 1.74 0.01 1 282 . 40 VAL HG1 H -0.52 0.01 1 283 . 40 VAL HG2 H 0.31 0.01 1 284 . 41 ASP N N 118.98 0.05 1 285 . 41 ASP CA C 51.48 0.05 1 286 . 41 ASP H H 8.43 0.01 1 287 . 41 ASP HA H 4.87 0.01 1 288 . 41 ASP HB2 H 2.79 0.01 2 289 . 41 ASP HB3 H 3.02 0.01 2 290 . 42 THR N N 120.11 0.02 1 291 . 42 THR CA C 63.76 0.05 1 292 . 42 THR CB C 68.04 0.05 1 293 . 42 THR H H 8.93 0.01 1 294 . 42 THR HA H 4.08 0.01 1 295 . 42 THR HB H 4.22 0.01 1 296 . 42 THR HG2 H 1.32 0.01 1 297 . 43 GLY N N 116.90 0.11 1 298 . 43 GLY CA C 45.39 0.05 1 299 . 43 GLY H H 9.19 0.01 1 300 . 43 GLY HA2 H 4.12 0.01 1 301 . 43 GLY HA3 H 4.36 0.01 1 302 . 44 VAL N N 123.77 0.09 1 303 . 44 VAL CA C 61.82 0.05 1 304 . 44 VAL H H 8.41 0.01 1 305 . 44 VAL HA H 4.40 0.01 1 306 . 44 VAL HB H 1.78 0.01 1 307 . 44 VAL HG1 H 0.69 0.01 1 308 . 44 VAL HG2 H 0.97 0.01 1 309 . 45 LEU N N 130.68 0.05 1 310 . 45 LEU CA C 51.75 0.03 1 311 . 45 LEU CD1 C 19.85 0.03 1 312 . 45 LEU CD2 C 23.34 0.05 1 313 . 45 LEU H H 6.88 0.01 1 314 . 45 LEU HA H 4.12 0.01 1 315 . 45 LEU HB2 H -0.05 0.01 2 316 . 45 LEU HB3 H -0.02 0.01 2 317 . 45 LEU HG H 0.44 0.01 1 318 . 45 LEU HD1 H -1.29 0.01 1 319 . 45 LEU HD2 H -0.90 0.01 1 320 . 46 ALA N N 128.24 0.1 1 321 . 46 ALA CA C 48.51 0.05 1 322 . 46 ALA H H 8.55 0.01 1 323 . 46 ALA HA H 5.21 0.01 1 324 . 46 ALA HB H 0.92 0.01 1 325 . 47 CYS N N 120.15 0.03 1 326 . 47 CYS CA C 55.26 0.05 1 327 . 47 CYS H H 9.34 0.01 1 328 . 47 CYS HA H 5.56 0.01 1 329 . 47 CYS HB2 H 3.10 0.01 1 330 . 47 CYS HB3 H 3.49 0.01 1 331 . 48 ASN N N 115.97 0.13 1 332 . 48 ASN CA C 49.12 0.05 1 333 . 48 ASN H H 7.77 0.01 1 334 . 48 ASN HA H 5.74 0.01 1 335 . 48 ASN HB2 H 2.52 0.01 2 336 . 48 ASN HB3 H 2.55 0.01 2 337 . 49 PRO CA C 62.68 0.05 1 338 . 49 PRO HA H 2.33 0.01 1 339 . 49 PRO HG2 H 1.62 0.01 2 340 . 49 PRO HG3 H 1.70 0.01 2 341 . 49 PRO HD2 H 3.50 0.01 2 342 . 49 PRO HD3 H 4.60 0.01 2 343 . 50 ALA N N 121.79 0.02 1 344 . 50 ALA CA C 53.76 0.05 1 345 . 50 ALA H H 7.01 0.01 1 346 . 50 ALA HA H 4.09 0.01 1 347 . 50 ALA HB H 1.51 0.01 1 348 . 51 ASP N N 112.01 0.04 1 349 . 51 ASP CA C 52.72 0.01 1 350 . 51 ASP CB C 41.93 0.01 1 351 . 51 ASP H H 6.64 0.01 1 352 . 51 ASP HA H 5.31 0.01 1 353 . 51 ASP HB2 H 2.45 0.01 1 354 . 51 ASP HB3 H 3.48 0.01 1 355 . 52 PHE N N 118.43 0.03 1 356 . 52 PHE CA C 55.22 0.05 1 357 . 52 PHE CD1 C 130.43 0.06 1 358 . 52 PHE H H 7.37 0.01 1 359 . 52 PHE HA H 5.46 0.01 1 360 . 52 PHE HB2 H 3.46 0.01 2 361 . 52 PHE HB3 H 3.60 0.01 2 362 . 52 PHE HD1 H 7.67 0.01 1 363 . 52 PHE HE1 H 7.39 0.01 1 364 . 52 PHE HZ H 7.25 0.01 1 365 . 53 SER N N 116.42 0.03 1 366 . 53 SER CA C 54.32 0.05 1 367 . 53 SER H H 9.14 0.01 1 368 . 53 SER HA H 5.12 0.01 1 369 . 53 SER HB2 H 3.89 0.01 2 370 . 53 SER HB3 H 4.12 0.01 2 371 . 54 SER N N 119.71 0.03 1 372 . 54 SER CA C 56.56 0 1 373 . 54 SER H H 8.69 0.01 1 374 . 54 SER HA H 5.58 0.01 1 375 . 54 SER HB2 H 4.02 0.01 1 376 . 54 SER HB3 H 4.02 0.01 1 377 . 55 VAL N N 120.24 0.03 1 378 . 55 VAL CA C 58.29 0.05 1 379 . 55 VAL H H 9.09 0.01 1 380 . 55 VAL HA H 4.98 0.01 1 381 . 55 VAL HB H 2.16 0.01 1 382 . 55 VAL HG1 H 0.83 0.01 2 383 . 55 VAL HG2 H 0.91 0.01 2 384 . 56 THR N N 121.81 0.06 1 385 . 56 THR CA C 60.70 0.17 1 386 . 56 THR CB C 69.22 0.03 1 387 . 56 THR H H 8.77 0.01 1 388 . 56 THR HA H 5.20 0.01 1 389 . 56 THR HB H 4.04 0.01 1 390 . 56 THR HG2 H 1.10 0.01 1 391 . 57 ALA N N 130.50 0.04 1 392 . 57 ALA CA C 51.50 0.12 1 393 . 57 ALA H H 8.60 0.01 1 394 . 57 ALA HA H 4.26 0.01 1 395 . 57 ALA HB H 1.53 0.05 1 396 . 58 ASP N N 124.53 0.15 1 397 . 58 ASP CA C 51.90 0.01 1 398 . 58 ASP CB C 40.09 0.09 1 399 . 58 ASP H H 8.95 0.01 1 400 . 58 ASP HA H 4.66 0.01 1 401 . 58 ASP HB2 H 3.08 0.01 2 402 . 58 ASP HB3 H 3.54 0.01 2 403 . 59 ALA N N 119.73 0.05 1 404 . 59 ALA CA C 53.70 0.05 1 405 . 59 ALA H H 8.41 0.01 1 406 . 59 ALA HA H 4.24 0.01 1 407 . 59 ALA HB H 1.53 0.01 1 408 . 60 ASN N N 115.01 0.02 1 409 . 60 ASN ND2 N 115.32 0.01 1 410 . 60 ASN CA C 51.55 0.02 1 411 . 60 ASN CB C 38.78 0.05 1 412 . 60 ASN H H 8.27 0.01 1 413 . 60 ASN HA H 5.02 0.01 1 414 . 60 ASN HB2 H 2.96 0.01 2 415 . 60 ASN HB3 H 3.18 0.01 2 416 . 60 ASN HD21 H 6.98 0.01 2 417 . 60 ASN HD22 H 7.84 0.01 2 418 . 61 GLY N N 111.40 0.04 1 419 . 61 GLY CA C 45.61 0.01 1 420 . 61 GLY H H 8.67 0.01 1 421 . 61 GLY HA2 H 3.24 0.01 1 422 . 61 GLY HA3 H 4.20 0.01 1 423 . 62 SER N N 116.35 0.04 1 424 . 62 SER CA C 55.99 0.12 1 425 . 62 SER H H 8.37 0.01 1 426 . 62 SER HA H 5.40 0.01 1 427 . 62 SER HB2 H 4.06 0.01 2 428 . 62 SER HB3 H 4.09 0.01 2 429 . 63 ALA N N 123.90 0.02 1 430 . 63 ALA CA C 50.90 0.05 1 431 . 63 ALA H H 8.26 0.01 1 432 . 63 ALA HA H 4.70 0.01 1 433 . 63 ALA HB H 1.12 0.01 1 434 . 64 SER N N 115.22 0.07 1 435 . 64 SER CA C 56.59 0 1 436 . 64 SER CB C 64.41 0.05 1 437 . 64 SER H H 8.68 0.01 1 438 . 64 SER HA H 5.56 0.01 1 439 . 64 SER HB2 H 3.97 0.01 2 440 . 64 SER HB3 H 4.01 0.01 2 441 . 65 THR N N 118.13 0.13 1 442 . 65 THR CA C 59.03 0.17 1 443 . 65 THR CB C 67.70 0.18 1 444 . 65 THR CG2 C 18.29 0.01 1 445 . 65 THR H H 9.05 0.01 1 446 . 65 THR HA H 4.86 0.01 1 447 . 65 THR HB H 4.33 0.01 1 448 . 65 THR HG2 H 1.00 0.01 1 449 . 66 SER N N 120.27 0.16 1 450 . 66 SER CA C 56.65 0.04 1 451 . 66 SER H H 8.50 0.01 1 452 . 66 SER HA H 5.68 0.01 1 453 . 66 SER HB2 H 3.82 0.01 2 454 . 66 SER HB3 H 3.85 0.01 2 455 . 67 LEU N N 126.22 0.03 1 456 . 67 LEU CA C 53.25 0.05 1 457 . 67 LEU H H 9.13 0.01 1 458 . 67 LEU HA H 4.91 0.01 1 459 . 67 LEU HB2 H 1.68 0.01 1 460 . 67 LEU HB3 H 1.68 0.01 1 461 . 67 LEU HG H 1.54 0.01 1 462 . 67 LEU HD1 H 1.28 0.01 2 463 . 67 LEU HD2 H 0.88 0.01 2 464 . 68 THR N N 127.02 0.03 1 465 . 68 THR CA C 62.24 0.01 1 466 . 68 THR CB C 68.13 0.02 1 467 . 68 THR CG2 C 20.60 0.05 1 468 . 68 THR H H 9.36 0.01 1 469 . 68 THR HA H 4.86 0.01 1 470 . 68 THR HB H 4.17 0.01 1 471 . 68 THR HG2 H 1.11 0.01 1 472 . 69 VAL N N 120.16 0.09 1 473 . 69 VAL CA C 58.95 0.05 1 474 . 69 VAL H H 8.79 0.01 1 475 . 69 VAL HA H 4.59 0.01 1 476 . 69 VAL HB H 2.17 0.01 1 477 . 69 VAL HG1 H 0.89 0.01 1 478 . 69 VAL HG2 H 1.20 0.01 1 479 . 70 ARG N N 118.93 0.07 1 480 . 70 ARG CA C 50.81 0.05 1 481 . 70 ARG H H 8.78 0.01 1 482 . 70 ARG HA H 5.22 0.01 1 483 . 70 ARG HB2 H 1.63 0.01 2 484 . 70 ARG HB3 H 2.40 0.01 2 485 . 70 ARG HG2 H 2.10 0.01 2 486 . 70 ARG HG3 H 2.41 0.01 2 487 . 70 ARG HD2 H 3.29 0.01 2 488 . 70 ARG HD3 H 3.25 0.01 2 489 . 70 ARG HE H 8.34 0.01 1 490 . 71 ARG N N 127.68 0.04 1 491 . 71 ARG CA C 57.48 0.05 1 492 . 71 ARG H H 9.48 0.01 1 493 . 71 ARG HA H 2.12 0.01 1 494 . 71 ARG HB2 H 1.63 0.01 2 495 . 71 ARG HB3 H 1.69 0.01 2 496 . 71 ARG HG2 H 1.13 0.01 2 497 . 71 ARG HG3 H 1.15 0.01 2 498 . 71 ARG HD2 H 2.75 0.01 1 499 . 71 ARG HD3 H 2.75 0.01 1 500 . 71 ARG HE H 6.96 0.01 1 501 . 72 SER N N 109.67 0.06 1 502 . 72 SER CA C 54.78 0.03 1 503 . 72 SER H H 7.56 0.01 1 504 . 72 SER HA H 5.52 0.05 1 505 . 72 SER HB2 H 3.59 0.01 1 506 . 72 SER HB3 H 3.69 0.01 1 507 . 73 PHE N N 117.85 0.05 1 508 . 73 PHE CA C 54.66 0.07 1 509 . 73 PHE CB C 39.91 0.01 1 510 . 73 PHE CD1 C 132.42 0.09 1 511 . 73 PHE CE1 C 129.00 0.05 1 512 . 73 PHE H H 8.55 0.01 1 513 . 73 PHE HA H 5.10 0.01 1 514 . 73 PHE HB2 H 2.99 0.01 1 515 . 73 PHE HB3 H 2.99 0.01 1 516 . 73 PHE HD1 H 6.98 0.01 1 517 . 73 PHE HE1 H 7.09 0.01 1 518 . 73 PHE HZ H 7.11 0.01 1 519 . 74 GLU N N 122.62 0.02 1 520 . 74 GLU CA C 55.04 0.05 1 521 . 74 GLU H H 9.12 0.01 1 522 . 74 GLU HA H 4.41 0.01 1 523 . 74 GLU HB2 H 2.24 0.01 1 524 . 74 GLU HB3 H 2.24 0.01 1 525 . 74 GLU HG2 H 2.46 0.01 1 526 . 74 GLU HG3 H 2.46 0.01 1 527 . 75 GLY N N 119.20 0.08 1 528 . 75 GLY CA C 45.05 0.05 1 529 . 75 GLY H H 9.46 0.01 1 530 . 75 GLY HA2 H 3.55 0.01 1 531 . 75 GLY HA3 H 5.19 0.01 1 532 . 76 PHE N N 126.37 0.05 1 533 . 76 PHE CA C 56.35 0.05 1 534 . 76 PHE CB C 42.55 0.05 1 535 . 76 PHE H H 9.45 0.01 1 536 . 76 PHE HA H 5.50 0.01 1 537 . 76 PHE HB2 H 2.63 0.01 2 538 . 76 PHE HB3 H 3.13 0.01 2 539 . 76 PHE HD1 H 7.46 0.01 1 540 . 77 LEU N N 120.15 0.06 1 541 . 77 LEU CA C 52.68 0.03 1 542 . 77 LEU H H 9.10 0.01 1 543 . 77 LEU HA H 5.45 0.01 1 544 . 77 LEU HB2 H 2.00 0.05 2 545 . 77 LEU HB3 H 2.25 0.01 2 546 . 77 LEU HG H 1.84 0.05 1 547 . 77 LEU HD1 H 0.90 0.01 2 548 . 77 LEU HD2 H 1.27 0.05 2 549 . 78 PHE N N 121.31 0.12 1 550 . 78 PHE CA C 60.54 0.05 1 551 . 78 PHE CB C 38.11 0.04 1 552 . 78 PHE H H 9.50 0.01 1 553 . 78 PHE HA H 4.20 0.01 1 554 . 78 PHE HB2 H 3.32 0.01 2 555 . 78 PHE HB3 H 3.40 0.01 2 556 . 78 PHE HD1 H 7.44 0.01 1 557 . 78 PHE HE1 H 7.66 0.01 1 558 . 79 ASP N N 116.67 0.09 1 559 . 79 ASP CA C 51.26 0.01 1 560 . 79 ASP CB C 38.75 0.05 1 561 . 79 ASP H H 7.33 0.01 1 562 . 79 ASP HA H 4.36 0.01 1 563 . 79 ASP HB2 H 2.13 0.01 1 564 . 79 ASP HB3 H 3.12 0.01 1 565 . 80 GLY N N 109.87 0.06 1 566 . 80 GLY CA C 43.75 0.05 1 567 . 80 GLY H H 8.20 0.01 1 568 . 80 GLY HA2 H 4.16 0.01 1 569 . 80 GLY HA3 H 4.31 0.01 1 570 . 81 THR N N 117.60 0.04 1 571 . 81 THR CA C 62.84 0.05 1 572 . 81 THR CB C 68.72 0.05 1 573 . 81 THR H H 7.83 0.01 1 574 . 81 THR HA H 4.15 0.01 1 575 . 81 THR HB H 4.20 0.01 1 576 . 81 THR HG2 H 1.28 0.01 1 577 . 82 ARG N N 127.55 0.03 1 578 . 82 ARG CA C 55.35 0.04 1 579 . 82 ARG H H 8.80 0.01 1 580 . 82 ARG HA H 3.88 0.01 1 581 . 82 ARG HB2 H 1.71 0.01 2 582 . 82 ARG HB3 H 1.66 0.01 2 583 . 82 ARG HG2 H 0.97 0.01 1 584 . 82 ARG HG3 H 0.97 0.01 1 585 . 82 ARG HD2 H 3.14 0.01 1 586 . 82 ARG HD3 H 3.14 0.01 1 587 . 82 ARG HE H 7.71 0.01 1 588 . 83 TRP N N 130.10 0.05 1 589 . 83 TRP NE1 N 131.61 0.03 1 590 . 83 TRP CA C 59.04 0.05 1 591 . 83 TRP CB C 29.81 0.04 1 592 . 83 TRP H H 9.12 0.01 1 593 . 83 TRP HA H 4.39 0.01 1 594 . 83 TRP HB2 H 2.92 0.01 2 595 . 83 TRP HB3 H 3.04 0.01 2 596 . 83 TRP HE1 H 10.36 0.01 1 597 . 83 TRP HD1 H 7.07 0.01 1 598 . 83 TRP HE3 H 7.29 0.01 1 599 . 83 TRP HZ3 H 7.07 0.01 1 600 . 83 TRP HH2 H 7.34 0.01 1 601 . 83 TRP HZ2 H 7.58 0.01 1 602 . 84 GLY N N 103.72 0.04 1 603 . 84 GLY CA C 42.30 0.05 1 604 . 84 GLY H H 7.16 0.01 1 605 . 84 GLY HA2 H 3.72 0.01 2 606 . 84 GLY HA3 H 3.97 0.01 2 607 . 85 THR N N 119.93 0.02 1 608 . 85 THR CA C 63.36 0.06 1 609 . 85 THR CB C 68.46 0.03 1 610 . 85 THR CG2 C 21.19 0.04 1 611 . 85 THR H H 8.64 0.01 1 612 . 85 THR HA H 4.30 0.01 1 613 . 85 THR HB H 3.96 0.01 1 614 . 85 THR HG2 H 1.02 0.01 1 615 . 86 VAL N N 131.72 0.03 1 616 . 86 VAL CA C 60.72 0.01 1 617 . 86 VAL CG1 C 21.17 0.07 1 618 . 86 VAL CG2 C 20.63 0.01 1 619 . 86 VAL H H 9.20 0.01 1 620 . 86 VAL HA H 3.84 0.01 1 621 . 86 VAL HB H 0.33 0.01 1 622 . 86 VAL HG1 H 0.31 0.01 1 623 . 86 VAL HG2 H 0.59 0.01 1 624 . 87 ASP N N 126.93 0.13 1 625 . 87 ASP CA C 51.04 0.06 1 626 . 87 ASP CB C 40.86 0.06 1 627 . 87 ASP H H 8.56 0.01 1 628 . 87 ASP HA H 4.98 0.01 1 629 . 87 ASP HB2 H 2.46 0.01 2 630 . 87 ASP HB3 H 3.15 0.01 2 631 . 88 CYS N N 123.73 0.12 1 632 . 88 CYS CA C 54.73 0.05 1 633 . 88 CYS H H 9.29 0.01 1 634 . 88 CYS HA H 5.08 0.01 1 635 . 88 CYS HB2 H 3.19 0.05 1 636 . 88 CYS HB3 H 4.09 0.01 1 637 . 89 THR N N 115.36 0.15 1 638 . 89 THR CA C 63.66 0.01 1 639 . 89 THR CB C 68.10 0 1 640 . 89 THR CG2 C 20.98 0.01 1 641 . 89 THR H H 9.15 0.01 1 642 . 89 THR HA H 4.59 0.01 1 643 . 89 THR HB H 4.49 0.01 1 644 . 89 THR HG2 H 1.33 0.01 1 645 . 90 THR N N 113.47 0.07 1 646 . 90 THR CA C 61.46 0 1 647 . 90 THR CB C 69.08 0.04 1 648 . 90 THR CG2 C 20.95 0.04 1 649 . 90 THR H H 7.65 0.01 1 650 . 90 THR HA H 4.72 0.01 1 651 . 90 THR HB H 4.45 0.01 1 652 . 90 THR HG2 H 1.32 0.01 1 653 . 91 ALA N N 128.08 0.02 1 654 . 91 ALA CA C 50.39 0.05 1 655 . 91 ALA H H 8.66 0.01 1 656 . 91 ALA HA H 4.58 0.01 1 657 . 91 ALA HB H 1.30 0.01 1 658 . 92 ALA N N 124.54 0.03 1 659 . 92 ALA CA C 49.96 0.05 1 660 . 92 ALA H H 8.42 0.01 1 661 . 92 ALA HA H 4.87 0.01 1 662 . 92 ALA HB H 1.60 0.01 1 663 . 93 CYS N N 123.25 0.11 1 664 . 93 CYS CA C 54.29 0.05 1 665 . 93 CYS H H 9.36 0.01 1 666 . 93 CYS HA H 5.02 0.01 1 667 . 93 CYS HB2 H 3.33 0.01 1 668 . 93 CYS HB3 H 4.08 0.01 1 669 . 94 GLN N N 120.83 0.12 1 670 . 94 GLN NE2 N 109.71 0.01 1 671 . 94 GLN CA C 53.07 0.06 1 672 . 94 GLN H H 9.47 0.01 1 673 . 94 GLN HA H 5.57 0.01 1 674 . 94 GLN HB2 H 1.88 0.01 2 675 . 94 GLN HB3 H 2.02 0.01 2 676 . 94 GLN HG2 H 2.21 0.01 1 677 . 94 GLN HG3 H 2.55 0.01 1 678 . 95 VAL N N 121.88 0.12 1 679 . 95 VAL CA C 59.25 0.06 1 680 . 95 VAL H H 9.09 0.01 1 681 . 95 VAL HA H 5.51 0.01 1 682 . 95 VAL HB H 1.85 0.01 1 683 . 95 VAL HG1 H 0.90 0.01 2 684 . 95 VAL HG2 H 1.03 0.01 2 685 . 96 GLY N N 114.01 0.05 1 686 . 96 GLY CA C 43.52 0.06 1 687 . 96 GLY H H 8.65 0.01 1 688 . 96 GLY HA2 H 3.40 0.01 2 689 . 96 GLY HA3 H 3.81 0.01 2 690 . 97 LEU N N 115.36 0.06 1 691 . 97 LEU CA C 52.57 0.03 1 692 . 97 LEU CD1 C 26.22 0.06 1 693 . 97 LEU CD2 C 25.71 0.02 1 694 . 97 LEU H H 7.27 0.01 1 695 . 97 LEU HA H 5.52 0.01 1 696 . 97 LEU HB2 H 0.85 0.01 2 697 . 97 LEU HB3 H 1.49 0.01 2 698 . 97 LEU HG H 1.33 0.01 1 699 . 97 LEU HD1 H 0.39 0.01 1 700 . 97 LEU HD2 H 0.50 0.01 1 701 . 98 SER N N 112.81 0.07 1 702 . 98 SER CA C 56.29 0.19 1 703 . 98 SER H H 8.74 0.01 1 704 . 98 SER HA H 4.93 0.01 1 705 . 98 SER HB2 H 3.52 0.01 1 706 . 98 SER HB3 H 3.52 0.01 1 707 . 99 ASP N N 127.34 1.32 1 708 . 99 ASP CA C 51.56 0.05 1 709 . 99 ASP H H 8.90 0.01 1 710 . 99 ASP HA H 4.89 0.01 1 711 . 99 ASP HB2 H 2.13 0.01 1 712 . 99 ASP HB3 H 3.04 0.01 1 713 . 100 ALA N N 123.98 0.19 1 714 . 100 ALA CA C 54.07 0.05 1 715 . 100 ALA H H 8.95 0.01 1 716 . 100 ALA HA H 4.22 0.01 1 717 . 100 ALA HB H 1.55 0.01 1 718 . 101 ALA N N 119.47 0.02 1 719 . 101 ALA CA C 50.61 0.05 1 720 . 101 ALA H H 7.86 0.01 1 721 . 101 ALA HA H 4.45 0.01 1 722 . 101 ALA HB H 1.53 0.01 1 723 . 102 GLY N N 108.00 0.06 1 724 . 102 GLY CA C 44.25 0.05 1 725 . 102 GLY H H 8.20 0.01 1 726 . 102 GLY HA2 H 4.13 0.01 2 727 . 102 GLY HA3 H 4.43 0.01 2 728 . 103 ASN N N 120.15 0.03 1 729 . 103 ASN ND2 N 117.13 0.01 1 730 . 103 ASN CA C 51.74 0.03 1 731 . 103 ASN CB C 39.15 0.13 1 732 . 103 ASN H H 8.45 0.01 1 733 . 103 ASN HA H 5.17 0.01 1 734 . 103 ASN HB2 H 2.86 0.01 1 735 . 103 ASN HB3 H 3.10 0.01 1 736 . 103 ASN HD21 H 7.05 0.01 2 737 . 103 ASN HD22 H 8.26 0.01 2 738 . 104 GLY N N 107.74 0.03 1 739 . 104 GLY CA C 43.75 0.06 1 740 . 104 GLY H H 8.02 0.01 1 741 . 104 GLY HA2 H 3.85 0.01 2 742 . 104 GLY HA3 H 4.37 0.01 2 743 . 105 PRO CA C 60.83 0.05 1 744 . 105 PRO CD C 47.56 0.04 1 745 . 105 PRO HA H 4.55 0.01 1 746 . 105 PRO HB2 H 1.91 0.01 1 747 . 105 PRO HB3 H 1.91 0.01 1 748 . 105 PRO HG2 H 1.73 0.01 1 749 . 105 PRO HG3 H 1.73 0.01 1 750 . 105 PRO HD2 H 2.99 0.01 2 751 . 105 PRO HD3 H 3.66 0.01 2 752 . 106 GLU N N 122.66 0.02 1 753 . 106 GLU CA C 56.46 0.05 1 754 . 106 GLU H H 8.68 0.01 1 755 . 106 GLU HA H 4.37 0.01 2 756 . 106 GLU HB2 H 2.12 0.01 2 757 . 106 GLU HB3 H 2.25 0.01 2 758 . 106 GLU HG2 H 2.19 0.01 1 759 . 106 GLU HG3 H 2.19 0.01 1 760 . 107 GLY N N 111.58 0.02 1 761 . 107 GLY CA C 44.17 0.02 1 762 . 107 GLY H H 8.88 0.01 1 763 . 107 GLY HA2 H 4.09 0.01 2 764 . 107 GLY HA3 H 4.34 0.01 2 765 . 108 VAL N N 123.89 0.06 1 766 . 108 VAL CA C 60.66 0.07 1 767 . 108 VAL H H 9.08 0.01 1 768 . 108 VAL HA H 4.32 0.01 1 769 . 108 VAL HB H 2.07 0.01 1 770 . 108 VAL HG1 H 0.99 0.01 1 771 . 108 VAL HG2 H 1.12 0.01 1 772 . 109 ALA N N 131.05 0.01 1 773 . 109 ALA CA C 52.51 0.06 1 774 . 109 ALA CB C 18.64 0.05 1 775 . 109 ALA H H 8.71 0.01 1 776 . 109 ALA HA H 4.60 0.01 1 777 . 109 ALA HB H 1.63 0.01 1 778 . 110 ILE N N 114.36 0.11 1 779 . 110 ILE CA C 57.66 0.01 1 780 . 110 ILE CG2 C 16.87 0.01 1 781 . 110 ILE H H 7.91 0.01 1 782 . 110 ILE HA H 5.59 0.01 1 783 . 110 ILE HB H 1.80 0.01 1 784 . 110 ILE HG12 H 1.65 0.05 2 785 . 110 ILE HG2 H 1.02 0.01 1 786 . 110 ILE HD1 H 0.93 0.01 1 787 . 111 SER N N 115.59 0.12 1 788 . 111 SER CA C 55.86 0.05 1 789 . 111 SER H H 8.19 0.01 1 790 . 111 SER HA H 5.24 0.01 1 791 . 111 SER HB2 H 4.06 0.01 2 792 . 111 SER HB3 H 4.08 0.01 2 793 . 112 PHE N N 122.53 0.09 1 794 . 112 PHE CA C 56.10 0.05 1 795 . 112 PHE CB C 40.92 0.25 1 796 . 112 PHE CD1 C 131.11 0.07 1 797 . 112 PHE H H 9.22 0.01 1 798 . 112 PHE HA H 4.87 0.01 1 799 . 112 PHE HB2 H 2.72 0.01 2 800 . 112 PHE HB3 H 3.29 0.01 2 801 . 112 PHE HD1 H 7.13 0.01 1 802 . 113 ASN N N 124.07 0.17 1 803 . 113 ASN ND2 N 112.87 0.01 1 804 . 113 ASN H H 8.68 0.01 1 805 . 113 ASN HA H 4.67 0.01 1 806 . 113 ASN HB2 H 2.87 0.01 1 807 . 113 ASN HB3 H 2.92 0.01 1 808 . 113 ASN HD21 H 6.81 0.01 2 809 . 113 ASN HD22 H 7.45 0.01 2 810 . 113 ASN CA C 53.90 0.05 1 stop_ save_ save_shift_set_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 15N-separated NOESY' '3D 13C-separated NOESY' '2D NOESY' '3D HNCA' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Neocarzinostatin chromophore' _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 CHR H5 H 3.80 0.01 1 2 . 1 CHR H8 H 5.84 0.01 1 3 . 1 CHR H10 H 4.36 0.01 1 4 . 1 CHR H11 H 5.99 0.01 1 5 . 1 CHR H12 H 7.07 0.01 1 6 . 1 CHR H23 H 7.40 0.01 1 7 . 1 CHR H24 H 8.15 0.01 1 8 . 1 CHR 1H31 H 2.96 0.01 1 9 . 1 CHR 1H32 H 2.34 0.01 1 10 . 1 CHR H27 H 7.51 0.01 1 11 . 1 CHR H29 H 6.83 0.01 1 12 . 1 CHR H13 H 5.98 0.01 1 13 . 1 CHR H14 H 3.58 0.01 1 14 . 1 CHR H15 H 3.42 0.01 1 15 . 1 CHR H16 H 3.65 0.01 1 16 . 1 CHR H17 H 4.06 0.01 1 17 . 1 CHR 1H18 H 1.26 0.01 1 18 . 1 CHR 1H19 H 2.70 0.01 1 19 . 1 CHR H33 H 5.40 0.01 1 20 . 1 CHR 1H35 H 4.70 0.01 2 21 . 1 CHR 2H35 H 4.99 0.01 2 22 . 1 CHR C10 C 79.79 0.05 1 23 . 1 CHR C13 C 80.51 0.05 1 24 . 1 CHR C14 C 59.60 0.05 1 25 . 1 CHR C16 C 79.78 0.05 1 26 . 1 CHR C19 C 33.76 0.05 1 27 . 1 CHR C31 C 29.06 0.05 1 28 . 1 CHR C32 C 21.77 0.05 1 stop_ save_