data_6888 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N Assignment of Neocarzinostatin Apo-Protein complexed with Flavone ; _BMRB_accession_number 6888 _BMRB_flat_file_name bmr6888.str _Entry_type original _Submission_date 2005-11-07 _Accession_date 2005-11-07 _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 Muskett Frederick W. . 2 Stoneman Rhys . . 3 Caddick Stephen . . 4 Woolfson Derek N. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 485 "15N chemical shifts" 117 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-02-06 original author . stop_ _Original_release_date 2007-02-06 save_ ############################# # Citation for this entry # ############################# save_Primary_publication _Saveframe_category entry_citation _Citation_full . _Citation_title 'Synthetic ligands for apo-neocarzinostatin' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16568976 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Caddick Stephen . . 2 Muskett Frederick W. . 3 Stoneman Rhys . . 4 Woolfson Derek N. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_volume 128 _Journal_issue 13 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4204 _Page_last 4205 _Year 2006 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_reference_citation _Saveframe_category citation _Citation_full . _Citation_title 'Solution structure of a novel chromoprotein derived from apo-neocarzinostatin and a synthetic chromophore.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12269815 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Urbaniak Michael D. . 2 Muskett Frederick W. . 3 Finucane M. D. . 4 Caddick Stephen . . 5 Woolfson Derek N. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full . _Journal_volume 41 _Journal_issue 39 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 11731 _Page_last 11739 _Year 2002 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Neocarzinostatin apo-protein with Flavone' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Neocarzinostatin apo-protein' $Neocarzinostatin_apo-protein Flavone $entity_FLVN stop_ _System_molecular_weight 12213 _System_physical_state native _System_oligomer_state 'protein-ligand system' _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function 'Protein component of the antitumour antibiotic Neocarzinostatin' stop_ _Database_query_date . _Details monomer save_ ######################## # Monomeric polymers # ######################## save_Neocarzinostatin_apo-protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Neocarzinostatin _Molecular_mass 12213 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 122 _Mol_residue_sequence ; HHHHHHLQGAAPTATVTPSS GLSDGTVVKVAGAGLQAGTA YDVGQCAWVDTGVLACNPAD FSSVTADANGSASTSLTVRR SFEGFLFDGTRWGTVDCTTA ACQVGLSDAAGNGPEGVAIS FN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -9 HIS 2 -8 HIS 3 -7 HIS 4 -6 HIS 5 -5 HIS 6 -4 HIS 7 -3 LEU 8 -2 GLN 9 -1 GLY 10 1 ALA 11 2 ALA 12 3 PRO 13 4 THR 14 5 ALA 15 6 THR 16 7 VAL 17 8 THR 18 9 PRO 19 10 SER 20 11 SER 21 12 GLY 22 13 LEU 23 14 SER 24 15 ASP 25 16 GLY 26 17 THR 27 18 VAL 28 19 VAL 29 20 LYS 30 21 VAL 31 22 ALA 32 23 GLY 33 24 ALA 34 25 GLY 35 26 LEU 36 27 GLN 37 28 ALA 38 29 GLY 39 30 THR 40 31 ALA 41 32 TYR 42 33 ASP 43 34 VAL 44 35 GLY 45 36 GLN 46 37 CYS 47 38 ALA 48 39 TRP 49 40 VAL 50 41 ASP 51 42 THR 52 43 GLY 53 44 VAL 54 45 LEU 55 46 ALA 56 47 CYS 57 48 ASN 58 49 PRO 59 50 ALA 60 51 ASP 61 52 PHE 62 53 SER 63 54 SER 64 55 VAL 65 56 THR 66 57 ALA 67 58 ASP 68 59 ALA 69 60 ASN 70 61 GLY 71 62 SER 72 63 ALA 73 64 SER 74 65 THR 75 66 SER 76 67 LEU 77 68 THR 78 69 VAL 79 70 ARG 80 71 ARG 81 72 SER 82 73 PHE 83 74 GLU 84 75 GLY 85 76 PHE 86 77 LEU 87 78 PHE 88 79 ASP 89 80 GLY 90 81 THR 91 82 ARG 92 83 TRP 93 84 GLY 94 85 THR 95 86 VAL 96 87 ASP 97 88 CYS 98 89 THR 99 90 THR 100 91 ALA 101 92 ALA 102 93 CYS 103 94 GLN 104 95 VAL 105 96 GLY 106 97 LEU 107 98 SER 108 99 ASP 109 100 ALA 110 101 ALA 111 102 GLY 112 103 ASN 113 104 GLY 114 105 PRO 115 106 GLU 116 107 GLY 117 108 VAL 118 109 ALA 119 110 ILE 120 111 SER 121 112 PHE 122 113 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-25 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 92.62 113 100.00 100.00 5.54e-72 BMRB 5343 Neocarzinostatin_apo-protein 100.00 122 100.00 100.00 2.27e-80 BMRB 5344 apoNCS 100.00 122 100.00 100.00 2.27e-80 BMRB 5969 NCS 92.62 113 100.00 100.00 5.54e-72 BMRB 695 neocarzinostatin 92.62 113 99.12 100.00 3.24e-71 PDB 1J5H "Solution Structure Of Apo-Neocarzinostatin" 100.00 122 100.00 100.00 2.27e-80 PDB 1J5I "Solution Structure Of A Novel Chromoprotein Derived From Apo-Neocarzinostatin And A Synthetic Chromophore" 100.00 122 100.00 100.00 2.27e-80 PDB 1NCO "Structure Of The Antitumor Protein-Chromophore Complex Neocarzinostatin" 92.62 113 100.00 100.00 5.54e-72 PDB 1NOA "Crystal Structure Of Apo-Neocarzinostatin At 0.15 Nm Resolution" 92.62 113 100.00 100.00 5.54e-72 PDB 1O5P "Solution Structure Of Holo-Neocarzinostatin" 92.62 113 100.00 100.00 5.54e-72 PDB 2G0K "Solution Structure Of Neocarzinostatin Apo-Protein" 100.00 122 100.00 100.00 2.27e-80 PDB 2G0L "Solution Structure Of Neocarzinostatin Apo-Protein With Bound Flavone" 100.00 122 100.00 100.00 2.27e-80 DBJ BAA01764 "neocarzinostatin preapoprotein [Streptomyces carzinostaticus]" 92.62 147 100.00 100.00 2.23e-72 DBJ BAB83894 "neocarzinostatin apoprotein [synthetic construct]" 92.62 150 100.00 100.00 7.96e-72 GB AAB28103 "neocarzinostatin apoprotein [Streptomyces carzinostaticus]" 92.62 147 100.00 100.00 2.23e-72 GB AAM77994 "neocarzinostatin apoprotein [Streptomyces carzinostaticus subsp. neocarzinostaticus]" 92.62 147 100.00 100.00 2.23e-72 SP P0A3R9 "RecName: Full=Neocarzinostatin; Short=NCS; AltName: Full=Mitomalcin; Short=MMC; Flags: Precursor [Streptomyces carzinostaticus]" 92.62 147 100.00 100.00 2.23e-72 SP P0A3S0 "RecName: Full=Neocarzinostatin; Short=NCS; AltName: Full=Mitomalcin; Short=MMC [Streptomyces malayensis]" 92.62 113 100.00 100.00 5.54e-72 stop_ save_ ############# # Ligands # ############# save_FLN _Saveframe_category ligand _Mol_type non-polymer _Name_common Flavone _Molecular_mass . _Details . _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 $Neocarzinostatin_apo-protein 'Streptomyces carzinostaticus' 1897 Eubacteria 'Not applicable' Streptomyces carzinostaticus 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 $Neocarzinostatin_apo-protein 'recombinant technology' 'Escherichia coli' . . . . 'Escherichia coli HB2151 plasmid pCANTABB' 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 $Neocarzinostatin_apo-protein 1 mM '[U-13C; U-15N]' $entity_FLVN 1 mM . 'phosphate buffer' 25 mM . 'sodium azide' 0.005 '% w/w' . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name NMRPipe _Version . loop_ _Task processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version . loop_ _Task refinement stop_ _Details . save_ save_software_3 _Saveframe_category software _Name SPARKY _Version . loop_ _Task assignment stop_ _Details . save_ save_software_4 _Saveframe_category software _Name HADDOCK _Version 1.2 _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _Details . save_ save_500MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HSQC _Sample_label $sample_1 save_ save_1H1H15N_TOCSYHSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name 1H1H15N_TOCSYHSQC _Sample_label $sample_1 save_ save_1H1H15N_NOESYHSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name 1H1H15N_NOESYHSQC _Sample_label $sample_1 save_ save_1H1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name 1H1H_TOCSY _Sample_label $sample_1 save_ save_1H1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name 1H1H_NOESY _Sample_label $sample_1 save_ save_1H1H15N_HNHA_6 _Saveframe_category NMR_applied_experiment _Experiment_name 1H1H15N_HNHA _Sample_label $sample_1 save_ save_1H1H15N_HNHB_7 _Saveframe_category NMR_applied_experiment _Experiment_name 1H1H15N_HNHB _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 1 mM pH 5.0 0.1 pH temperature 308 0.5 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_1 stop_ loop_ _Experiment_label 1H15N_HSQC 1H1H15N_TOCSYHSQC 1H1H15N_NOESYHSQC 1H1H_TOCSY 1H1H_NOESY 1H1H15N_HNHA 1H1H15N_HNHB stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'Neocarzinostatin apo-protein' _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 10 ALA H H 8.037 0.050 1 2 1 10 ALA HA H 4.331 0.050 1 3 1 10 ALA HB H 1.343 0.050 1 4 1 10 ALA N N 123.696 0.100 1 5 2 11 ALA H H 8.194 0.050 1 6 2 11 ALA HA H 4.656 0.050 1 7 2 11 ALA HB H 1.334 0.050 1 8 2 11 ALA N N 124.531 0.100 1 9 3 12 PRO HB2 H 2.107 0.006 2 10 3 12 PRO HB3 H 1.906 0.050 2 11 3 12 PRO HG2 H 1.920 0.014 2 12 3 12 PRO HG3 H 1.508 0.050 2 13 3 12 PRO HD2 H 3.809 0.050 2 14 3 12 PRO HD3 H 3.136 0.050 2 15 4 13 THR H H 8.764 0.050 1 16 4 13 THR HA H 4.653 0.015 1 17 4 13 THR HB H 4.049 0.007 1 18 4 13 THR HG2 H 1.131 0.050 1 19 4 13 THR N N 114.315 0.100 1 20 5 14 ALA H H 8.340 0.001 1 21 5 14 ALA HA H 5.495 0.011 1 22 5 14 ALA HB H 1.148 0.050 1 23 5 14 ALA N N 123.310 0.100 1 24 6 15 THR H H 8.885 0.001 1 25 6 15 THR HA H 4.583 0.007 1 26 6 15 THR HB H 4.028 0.007 1 27 6 15 THR HG2 H 1.149 0.050 1 28 6 15 THR N N 111.648 0.100 1 29 7 16 VAL H H 8.464 0.002 1 30 7 16 VAL HA H 4.804 0.050 1 31 7 16 VAL HB H 1.694 0.050 1 32 7 16 VAL HG1 H 0.747 0.012 2 33 7 16 VAL HG2 H 0.747 0.012 2 34 7 16 VAL N N 124.017 0.100 1 35 8 17 THR H H 8.773 0.008 1 36 8 17 THR HA H 4.806 0.050 1 37 8 17 THR HB H 3.940 0.050 1 38 8 17 THR HG2 H 1.197 0.007 1 39 8 17 THR N N 120.740 0.100 1 40 9 18 PRO HA H 5.028 0.005 1 41 9 18 PRO HB2 H 2.586 0.002 2 42 9 18 PRO HB3 H 2.269 0.006 2 43 9 18 PRO HG2 H 2.002 0.005 2 44 9 18 PRO HG3 H 1.760 0.011 2 45 9 18 PRO HD2 H 3.726 0.050 2 46 10 19 SER H H 8.411 0.050 1 47 10 19 SER HA H 4.679 0.007 1 48 10 19 SER HB2 H 4.323 0.009 2 49 10 19 SER HB3 H 3.778 0.006 2 50 10 19 SER N N 105.575 0.100 1 51 11 20 SER H H 7.624 0.001 1 52 11 20 SER HA H 5.231 0.003 1 53 11 20 SER HB2 H 3.762 0.050 1 54 11 20 SER HB3 H 3.762 0.050 1 55 11 20 SER N N 116.113 0.100 1 56 12 21 GLY H H 8.305 0.005 1 57 12 21 GLY HA2 H 3.774 0.015 2 58 12 21 GLY HA3 H 3.671 0.050 2 59 12 21 GLY N N 110.974 0.100 1 60 13 22 LEU H H 7.799 0.002 1 61 13 22 LEU HA H 3.936 0.050 1 62 13 22 LEU HB2 H 0.668 0.001 1 63 13 22 LEU HB3 H 0.668 0.001 1 64 13 22 LEU HG H 0.202 0.009 1 65 13 22 LEU HD1 H 1.118 0.003 2 66 13 22 LEU HD2 H 0.463 0.009 2 67 13 22 LEU N N 116.884 0.100 1 68 14 23 SER H H 7.538 0.010 1 69 14 23 SER HA H 5.058 0.012 1 70 14 23 SER HB2 H 3.932 0.009 2 71 14 23 SER HB3 H 3.755 0.002 2 72 14 23 SER N N 112.743 0.002 1 73 16 25 GLY H H 8.767 0.005 1 74 16 25 GLY HA2 H 4.266 0.007 2 75 16 25 GLY HA3 H 3.576 0.003 2 76 16 25 GLY N N 115.857 0.100 1 77 17 26 THR H H 7.595 0.004 1 78 17 26 THR HA H 4.084 0.001 1 79 17 26 THR HB H 3.917 0.008 1 80 17 26 THR HG2 H 1.190 0.006 1 81 17 26 THR N N 118.169 0.100 1 82 18 27 VAL H H 8.208 0.001 1 83 18 27 VAL HA H 4.683 0.001 1 84 18 27 VAL HB H 1.948 0.007 1 85 18 27 VAL HG1 H 1.053 0.012 2 86 18 27 VAL HG2 H 0.854 0.050 2 87 18 27 VAL N N 126.330 0.100 1 88 19 28 VAL H H 9.203 0.002 1 89 19 28 VAL HA H 4.681 0.050 1 90 19 28 VAL HB H 2.015 0.001 1 91 19 28 VAL HG1 H 0.753 0.001 2 92 19 28 VAL HG2 H 0.753 0.001 2 93 19 28 VAL N N 122.025 0.002 1 94 20 29 LYS H H 8.538 0.003 1 95 20 29 LYS HA H 4.807 0.050 1 96 20 29 LYS HB2 H 1.825 0.010 1 97 20 29 LYS HB3 H 1.825 0.010 1 98 20 29 LYS HG2 H 1.421 0.010 2 99 20 29 LYS HG3 H 1.278 0.020 2 100 20 29 LYS N N 121.253 0.100 1 101 21 30 VAL H H 8.909 0.007 1 102 21 30 VAL HA H 4.790 0.007 1 103 21 30 VAL HB H 1.678 0.006 1 104 21 30 VAL HG1 H 0.710 0.006 2 105 21 30 VAL HG2 H 0.710 0.006 2 106 21 30 VAL N N 127.583 0.100 1 107 22 31 ALA H H 8.856 0.001 1 108 22 31 ALA HA H 5.263 0.003 1 109 22 31 ALA HB H 1.309 0.050 1 110 22 31 ALA N N 129.479 0.100 1 111 23 32 GLY H H 8.995 0.003 1 112 23 32 GLY HA2 H 5.269 0.009 2 113 23 32 GLY HA3 H 3.135 0.003 2 114 23 32 GLY N N 106.829 0.100 1 115 24 33 ALA H H 8.763 0.003 1 116 24 33 ALA HA H 4.940 0.004 1 117 24 33 ALA HB H 1.263 0.006 1 118 24 33 ALA N N 125.624 0.100 1 119 25 34 GLY H H 8.812 0.050 1 120 25 34 GLY HA2 H 4.931 0.050 2 121 25 34 GLY HA3 H 3.810 0.002 2 122 25 34 GLY N N 108.403 0.100 1 123 26 35 LEU H H 8.803 0.002 1 124 26 35 LEU HA H 4.139 0.017 1 125 26 35 LEU HB2 H 1.252 0.014 2 126 26 35 LEU HB3 H 1.127 0.008 2 127 26 35 LEU HG H 0.071 0.050 1 128 26 35 LEU HD1 H 0.119 0.050 2 129 26 35 LEU HD2 H 0.052 0.050 2 130 26 35 LEU N N 118.427 0.100 1 131 27 36 GLN H H 8.066 0.006 1 132 27 36 GLN HA H 4.252 0.006 1 133 27 36 GLN HB2 H 2.064 0.050 2 134 27 36 GLN HB3 H 2.000 0.050 2 135 27 36 GLN HG2 H 2.332 0.009 1 136 27 36 GLN HG3 H 2.332 0.009 1 137 27 36 GLN HE21 H 7.578 0.001 2 138 27 36 GLN HE22 H 6.835 0.002 2 139 27 36 GLN N N 118.941 0.100 1 140 27 36 GLN NE2 N 112.773 0.001 1 141 28 37 ALA H H 8.446 0.050 1 142 28 37 ALA HA H 4.019 0.003 1 143 28 37 ALA HB H 1.365 0.018 1 144 28 37 ALA N N 129.415 0.100 1 145 29 38 GLY H H 7.925 0.005 1 146 29 38 GLY HA2 H 4.060 0.016 2 147 29 38 GLY HA3 H 3.678 0.007 2 148 29 38 GLY N N 110.717 0.100 1 149 30 39 THR H H 7.930 0.005 1 150 30 39 THR HA H 4.346 0.050 1 151 30 39 THR HB H 4.270 0.002 1 152 30 39 THR HG2 H 0.956 0.009 1 153 30 39 THR N N 118.940 0.100 1 154 31 40 ALA H H 8.318 0.009 1 155 31 40 ALA HA H 5.028 0.008 1 156 31 40 ALA HB H 1.275 0.010 1 157 31 40 ALA N N 128.868 0.100 1 158 32 41 TYR H H 9.242 0.002 1 159 32 41 TYR HA H 4.547 0.004 1 160 32 41 TYR HB2 H 2.461 0.050 1 161 32 41 TYR HB3 H 2.461 0.050 1 162 32 41 TYR HD1 H 6.806 0.014 1 163 32 41 TYR HD2 H 6.806 0.014 1 164 32 41 TYR N N 120.225 0.100 1 165 33 42 ASP H H 8.786 0.003 1 166 33 42 ASP HA H 5.123 0.010 1 167 33 42 ASP HB2 H 2.399 0.016 2 168 33 42 ASP HB3 H 2.015 0.009 2 169 33 42 ASP N N 121.673 0.002 1 170 34 43 VAL H H 8.414 0.005 1 171 34 43 VAL HA H 4.760 0.008 1 172 34 43 VAL HB H 1.748 0.003 1 173 34 43 VAL HG1 H 0.703 0.010 2 174 34 43 VAL HG2 H 0.703 0.010 2 175 34 43 VAL N N 121.767 0.100 1 176 35 44 GLY H H 8.030 0.002 1 177 35 44 GLY HA2 H 4.803 0.050 2 178 35 44 GLY HA3 H 3.480 0.050 2 179 35 44 GLY N N 108.404 0.100 1 180 36 45 GLN H H 9.108 0.050 1 181 36 45 GLN HA H 5.573 0.007 1 182 36 45 GLN HE21 H 9.445 0.050 2 183 36 45 GLN HE22 H 6.050 0.002 2 184 36 45 GLN N N 120.225 0.100 1 185 36 45 GLN NE2 N 113.544 0.100 1 186 37 46 CYS H H 8.978 0.004 1 187 37 46 CYS HA H 5.571 0.003 1 188 37 46 CYS HB2 H 2.615 0.004 2 189 37 46 CYS HB3 H 2.378 0.008 2 190 37 46 CYS N N 122.795 0.100 1 191 38 47 ALA H H 9.338 0.007 1 192 38 47 ALA HA H 4.702 0.050 1 193 38 47 ALA HB H 1.274 0.011 1 194 38 47 ALA N N 122.025 0.100 1 195 39 48 TRP H H 8.536 0.001 1 196 39 48 TRP HA H 5.020 0.007 1 197 39 48 TRP HB2 H 3.135 0.002 1 198 39 48 TRP HB3 H 3.135 0.002 1 199 39 48 TRP HD1 H 7.199 0.050 1 200 39 48 TRP HE1 H 9.846 0.004 1 201 39 48 TRP HZ2 H 7.448 0.009 1 202 39 48 TRP N N 123.567 0.001 1 203 39 48 TRP NE1 N 128.707 0.100 1 204 40 49 VAL H H 8.657 0.003 1 205 40 49 VAL HA H 4.405 0.050 1 206 40 49 VAL HB H 1.267 0.050 1 207 40 49 VAL HG1 H 0.113 0.007 2 208 40 49 VAL HG2 H -0.511 0.010 2 209 40 49 VAL N N 125.624 0.100 1 210 41 50 ASP H H 8.362 0.004 1 211 41 50 ASP HA H 4.660 0.050 1 212 41 50 ASP HB2 H 2.850 0.003 2 213 41 50 ASP HB3 H 2.489 0.009 2 214 41 50 ASP N N 118.684 0.100 1 215 42 51 THR H H 9.126 0.050 1 216 42 51 THR HA H 4.089 0.050 1 217 42 51 THR HB H 4.167 0.050 1 218 42 51 THR HG2 H 1.214 0.008 1 219 42 51 THR N N 118.940 0.100 1 220 43 52 GLY H H 8.837 0.050 1 221 43 52 GLY HA2 H 4.677 0.050 2 222 43 52 GLY HA3 H 4.155 0.050 2 223 43 52 GLY N N 114.572 0.100 1 224 44 53 VAL H H 8.103 0.005 1 225 44 53 VAL HA H 4.324 0.050 1 226 44 53 VAL HB H 1.690 0.004 1 227 44 53 VAL HG1 H 0.882 0.018 2 228 44 53 VAL HG2 H 0.650 0.006 2 229 44 53 VAL N N 121.254 0.100 1 230 45 54 LEU H H 7.983 0.002 1 231 45 54 LEU HA H 4.346 0.050 1 232 45 54 LEU HB2 H 1.262 0.050 2 233 45 54 LEU HB3 H 0.598 0.050 2 234 45 54 LEU HG H 0.641 0.050 1 235 45 54 LEU HD1 H -0.121 0.050 2 236 45 54 LEU N N 128.933 0.100 1 237 46 55 ALA H H 8.784 0.050 1 238 46 55 ALA HA H 4.671 0.014 1 239 46 55 ALA HB H 0.883 0.050 1 240 46 55 ALA N N 126.908 0.100 1 241 47 56 CYS H H 9.351 0.001 1 242 47 56 CYS HA H 5.570 0.003 1 243 47 56 CYS HB2 H 3.355 0.050 2 244 47 56 CYS HB3 H 2.966 0.002 2 245 47 56 CYS N N 118.683 0.100 1 246 48 57 ASN H H 7.732 0.012 1 247 48 57 ASN HA H 5.430 0.006 1 248 48 57 ASN HB2 H 2.309 0.015 2 249 48 57 ASN HB3 H 1.300 0.010 2 250 48 57 ASN HD21 H 7.253 0.005 2 251 48 57 ASN HD22 H 8.804 0.003 2 252 48 57 ASN N N 115.761 0.100 1 253 48 57 ASN ND2 N 117.046 0.100 1 254 49 58 PRO HD2 H 4.222 0.050 2 255 50 59 ALA H H 6.912 0.012 1 256 50 59 ALA HA H 3.925 0.004 1 257 50 59 ALA HB H 1.397 0.001 1 258 50 59 ALA N N 118.941 0.100 1 259 51 60 ASP H H 6.396 0.003 1 260 51 60 ASP HA H 5.134 0.004 1 261 51 60 ASP HB2 H 3.255 0.002 2 262 51 60 ASP HB3 H 2.279 0.002 2 263 51 60 ASP N N 110.860 0.100 1 264 52 61 PHE H H 7.136 0.002 1 265 52 61 PHE HA H 5.189 0.012 1 266 52 61 PHE HB2 H 3.237 0.001 1 267 52 61 PHE HB3 H 3.237 0.001 1 268 52 61 PHE HD1 H 7.360 0.003 1 269 52 61 PHE HD2 H 7.360 0.003 1 270 52 61 PHE N N 117.015 0.004 1 271 53 62 SER H H 8.793 0.005 1 272 53 62 SER HA H 4.927 0.005 1 273 53 62 SER HB2 H 3.911 0.050 2 274 53 62 SER HB3 H 3.706 0.007 2 275 53 62 SER N N 114.540 0.100 1 276 54 63 SER H H 8.462 0.014 1 277 54 63 SER HA H 5.568 0.010 1 278 54 63 SER HB2 H 3.810 0.003 1 279 54 63 SER HB3 H 3.810 0.003 1 280 54 63 SER N N 117.913 0.100 1 281 55 64 VAL H H 9.211 0.002 1 282 55 64 VAL HA H 4.682 0.006 1 283 55 64 VAL HB H 3.627 0.050 1 284 55 64 VAL HG1 H 1.888 0.050 2 285 55 64 VAL HG2 H 0.824 0.050 2 286 55 64 VAL N N 120.644 0.100 1 287 56 65 THR H H 8.546 0.004 1 288 56 65 THR HA H 4.796 0.050 1 289 56 65 THR HB H 3.878 0.004 1 290 56 65 THR HG2 H 1.029 0.009 1 291 56 65 THR N N 121.253 0.100 1 292 57 66 ALA H H 8.504 0.007 1 293 57 66 ALA HA H 4.283 0.050 1 294 57 66 ALA HB H 1.434 0.010 1 295 57 66 ALA N N 129.478 0.001 1 296 58 67 ASP H H 8.908 0.007 1 297 58 67 ASP HA H 4.549 0.010 1 298 58 67 ASP HB2 H 3.391 0.004 2 299 58 67 ASP HB3 H 2.916 0.003 2 300 58 67 ASP N N 123.567 0.100 1 301 59 68 ALA H H 8.236 0.002 1 302 59 68 ALA HA H 4.115 0.001 1 303 59 68 ALA HB H 1.416 0.011 1 304 59 68 ALA N N 118.170 0.100 1 305 60 69 ASN H H 8.280 0.006 1 306 60 69 ASN HA H 4.893 0.010 1 307 60 69 ASN HB2 H 2.989 0.005 2 308 60 69 ASN HB3 H 2.856 0.002 2 309 60 69 ASN HD21 H 7.803 0.004 2 310 60 69 ASN HD22 H 6.869 0.005 2 311 60 69 ASN N N 113.801 0.100 1 312 60 69 ASN ND2 N 114.058 0.100 1 313 61 70 GLY H H 8.548 0.006 1 314 61 70 GLY HA2 H 4.179 0.050 2 315 61 70 GLY HA3 H 3.217 0.007 2 316 61 70 GLY N N 110.106 0.100 1 317 62 71 SER H H 8.341 0.010 1 318 62 71 SER HA H 5.282 0.002 1 319 62 71 SER HB2 H 3.921 0.006 1 320 62 71 SER HB3 H 3.921 0.006 1 321 62 71 SER N N 115.343 0.100 1 322 63 72 ALA H H 8.189 0.011 1 323 63 72 ALA HA H 4.680 0.010 1 324 63 72 ALA HB H 1.012 0.003 1 325 63 72 ALA N N 122.732 0.100 1 326 64 73 SER H H 8.424 0.011 1 327 64 73 SER HA H 5.431 0.009 1 328 64 73 SER HB2 H 4.689 0.050 2 329 64 73 SER HB3 H 3.809 0.050 2 330 64 73 SER N N 113.865 0.100 1 331 65 74 THR H H 8.965 0.005 1 332 65 74 THR HA H 4.705 0.014 1 333 65 74 THR HB H 4.154 0.006 1 334 65 74 THR HG2 H 0.877 0.015 1 335 65 74 THR N N 117.078 0.100 1 336 66 75 SER H H 8.363 0.001 1 337 66 75 SER HA H 5.547 0.006 1 338 66 75 SER HB2 H 3.706 0.007 1 339 66 75 SER HB3 H 3.706 0.007 1 340 66 75 SER N N 119.198 0.100 1 341 67 76 LEU H H 8.886 0.011 1 342 67 76 LEU HA H 4.691 0.050 1 343 67 76 LEU HB2 H 1.453 0.020 2 344 67 76 LEU HB3 H 1.077 0.050 2 345 67 76 LEU HG H 1.095 0.050 1 346 67 76 LEU HD1 H 1.046 0.050 2 347 67 76 LEU HD2 H 0.605 0.050 2 348 67 76 LEU N N 124.595 0.100 1 349 68 77 THR H H 9.167 0.010 1 350 68 77 THR HA H 4.681 0.007 1 351 68 77 THR HB H 3.997 0.013 1 352 68 77 THR HG2 H 1.006 0.005 1 353 68 77 THR N N 125.880 0.100 1 354 69 78 VAL H H 8.660 0.050 1 355 69 78 VAL HA H 4.477 0.050 1 356 69 78 VAL HB H 2.042 0.050 1 357 69 78 VAL HG1 H 1.055 0.009 2 358 69 78 VAL HG2 H 0.734 0.050 2 359 69 78 VAL N N 118.941 0.002 1 360 70 79 ARG H H 8.628 0.003 1 361 70 79 ARG HA H 5.056 0.006 1 362 70 79 ARG HB2 H 2.246 0.012 2 363 70 79 ARG HB3 H 1.561 0.006 2 364 70 79 ARG HD2 H 3.230 0.008 2 365 70 79 ARG HD3 H 3.097 0.017 2 366 70 79 ARG HE H 8.133 0.005 1 367 70 79 ARG N N 117.913 0.100 1 368 70 79 ARG NE N 119.584 0.100 1 369 71 80 ARG H H 9.460 0.003 1 370 71 80 ARG HA H 2.242 0.005 1 371 71 80 ARG HB2 H 1.518 0.009 2 372 71 80 ARG HB3 H 1.077 0.004 2 373 71 80 ARG HG2 H 0.849 0.013 1 374 71 80 ARG HG3 H 0.849 0.013 1 375 71 80 ARG HE H 9.068 0.004 1 376 71 80 ARG N N 126.555 0.100 1 377 71 80 ARG NE N 122.732 0.100 1 378 72 81 SER H H 7.399 0.002 1 379 72 81 SER HA H 5.374 0.006 1 380 72 81 SER HB2 H 3.546 0.010 1 381 72 81 SER HB3 H 3.546 0.010 1 382 72 81 SER N N 108.660 0.100 1 383 73 82 PHE H H 8.446 0.003 1 384 73 82 PHE HA H 4.970 0.001 1 385 73 82 PHE HB2 H 2.884 0.006 1 386 73 82 PHE HB3 H 2.884 0.006 1 387 73 82 PHE HD1 H 6.805 0.050 1 388 73 82 PHE HD2 H 6.805 0.050 1 389 73 82 PHE HE1 H 6.948 0.050 1 390 73 82 PHE HE2 H 6.948 0.050 1 391 73 82 PHE N N 116.500 0.100 1 392 74 83 GLU H H 8.917 0.001 1 393 74 83 GLU HA H 4.300 0.017 1 394 74 83 GLU HB2 H 2.113 0.012 1 395 74 83 GLU HB3 H 2.113 0.012 1 396 74 83 GLU HG2 H 2.078 0.050 1 397 74 83 GLU HG3 H 2.078 0.050 1 398 74 83 GLU N N 122.025 0.001 1 399 75 84 GLY H H 9.218 0.003 1 400 75 84 GLY HA2 H 4.944 0.003 2 401 75 84 GLY HA3 H 3.380 0.001 2 402 75 84 GLY N N 116.113 0.100 1 403 76 85 PHE H H 9.436 0.004 1 404 76 85 PHE HA H 5.391 0.006 1 405 76 85 PHE HB2 H 3.089 0.002 2 406 76 85 PHE HB3 H 2.708 0.005 2 407 76 85 PHE HD1 H 7.351 0.050 1 408 76 85 PHE HD2 H 7.351 0.050 1 409 76 85 PHE HE1 H 7.351 0.050 1 410 76 85 PHE HE2 H 7.351 0.050 1 411 76 85 PHE N N 124.338 0.100 1 412 77 86 LEU H H 9.398 0.003 1 413 77 86 LEU HA H 5.014 0.003 1 414 77 86 LEU HB2 H 2.198 0.050 2 415 77 86 LEU HB3 H 1.881 0.005 2 416 77 86 LEU HG H 1.807 0.050 1 417 77 86 LEU HD1 H 1.080 0.050 2 418 77 86 LEU HD2 H 0.818 0.050 2 419 77 86 LEU N N 122.025 0.100 1 420 78 87 PHE H H 8.089 0.002 1 421 78 87 PHE HA H 4.124 0.003 1 422 79 88 ASP H H 7.350 0.002 1 423 79 88 ASP HA H 4.321 0.050 1 424 79 88 ASP HB2 H 2.979 0.006 2 425 79 88 ASP HB3 H 2.215 0.004 2 426 79 88 ASP N N 116.114 0.100 1 427 80 89 GLY H H 8.295 0.002 1 428 80 89 GLY HA2 H 4.358 0.050 2 429 80 89 GLY HA3 H 3.721 0.006 2 430 80 89 GLY N N 108.403 0.100 1 431 81 90 THR H H 8.092 0.001 1 432 81 90 THR HA H 4.125 0.050 1 433 81 90 THR HG2 H 1.203 0.050 1 434 81 90 THR N N 117.141 0.100 1 435 83 92 TRP H H 9.013 0.004 1 436 83 92 TRP HA H 4.336 0.003 1 437 83 92 TRP HB2 H 2.893 0.001 2 438 83 92 TRP HB3 H 2.788 0.010 2 439 83 92 TRP HD1 H 6.918 0.015 1 440 83 92 TRP HE1 H 10.325 0.050 1 441 83 92 TRP HZ2 H 7.425 0.050 1 442 83 92 TRP N N 129.479 0.100 1 443 83 92 TRP NE1 N 130.764 0.100 1 444 84 93 GLY H H 7.183 0.008 1 445 84 93 GLY HA2 H 3.923 0.007 2 446 84 93 GLY HA3 H 3.537 0.012 2 447 84 93 GLY N N 102.748 0.100 1 448 85 94 THR H H 8.444 0.003 1 449 85 94 THR HA H 4.268 0.002 1 450 85 94 THR HB H 3.782 0.002 1 451 85 94 THR HG2 H 0.925 0.011 1 452 85 94 THR N N 119.197 0.100 1 453 86 95 VAL H H 9.049 0.001 1 454 86 95 VAL HA H 3.742 0.005 1 455 86 95 VAL HB H 0.216 0.006 1 456 86 95 VAL HG1 H 0.484 0.006 2 457 86 95 VAL HG2 H 0.186 0.012 2 458 86 95 VAL N N 129.992 0.100 1 459 87 96 ASP H H 8.365 0.050 1 460 87 96 ASP HA H 4.805 0.002 1 461 87 96 ASP HB2 H 2.995 0.007 2 462 87 96 ASP HB3 H 2.321 0.002 2 463 87 96 ASP N N 125.881 0.100 1 464 88 97 CYS H H 9.175 0.050 1 465 88 97 CYS HA H 4.992 0.009 1 466 88 97 CYS HB2 H 3.876 0.005 2 467 88 97 CYS HB3 H 2.771 0.006 2 468 88 97 CYS N N 122.538 0.100 1 469 89 98 THR H H 9.243 0.003 1 470 89 98 THR HA H 4.524 0.050 1 471 89 98 THR HB H 4.300 0.006 1 472 89 98 THR HG2 H 1.214 0.010 1 473 89 98 THR N N 114.314 0.100 1 474 90 99 THR H H 7.527 0.006 1 475 90 99 THR HA H 4.522 0.050 1 476 90 99 THR HB H 4.286 0.050 1 477 90 99 THR HG2 H 1.199 0.050 1 478 90 99 THR N N 112.148 0.001 1 479 91 100 ALA H H 8.391 0.004 1 480 91 100 ALA HA H 4.535 0.014 1 481 91 100 ALA HB H 1.235 0.002 1 482 91 100 ALA N N 126.651 0.100 1 483 92 101 ALA H H 8.291 0.004 1 484 92 101 ALA HA H 4.718 0.004 1 485 92 101 ALA HB H 1.513 0.004 1 486 92 101 ALA N N 122.539 0.001 1 487 93 102 CYS H H 9.352 0.004 1 488 93 102 CYS HA H 5.200 0.002 1 489 93 102 CYS HB2 H 3.902 0.003 2 490 93 102 CYS HB3 H 3.261 0.007 2 491 93 102 CYS N N 122.538 0.100 1 492 94 103 GLN H H 9.374 0.001 1 493 94 103 GLN HA H 5.450 0.006 1 494 94 103 GLN HB2 H 1.963 0.014 1 495 94 103 GLN HB3 H 1.963 0.014 1 496 94 103 GLN HG2 H 2.055 0.050 2 497 94 103 GLN HG3 H 1.499 0.050 2 498 94 103 GLN HE21 H 7.196 0.009 2 499 94 103 GLN HE22 H 6.743 0.009 2 500 94 103 GLN N N 117.399 0.100 1 501 94 103 GLN NE2 N 109.367 0.100 1 502 95 104 VAL H H 8.910 0.014 1 503 95 104 VAL HA H 4.834 0.016 1 504 95 104 VAL HB H 1.655 0.004 1 505 95 104 VAL HG1 H 0.749 0.050 2 506 95 104 VAL HG2 H 0.645 0.050 2 507 95 104 VAL N N 120.996 0.100 1 508 96 105 GLY H H 8.332 0.007 1 509 96 105 GLY HA2 H 4.162 0.006 2 510 96 105 GLY HA3 H 3.727 0.003 2 511 96 105 GLY N N 111.744 0.100 1 512 97 106 LEU H H 8.020 0.001 1 513 97 106 LEU HA H 5.588 0.003 1 514 97 106 LEU HB2 H 1.410 0.002 2 515 97 106 LEU HB3 H 1.109 0.003 2 516 97 106 LEU HG H 1.402 0.050 1 517 97 106 LEU HD1 H 0.661 0.012 2 518 97 106 LEU HD2 H 0.450 0.050 2 519 97 106 LEU N N 117.271 0.001 1 520 98 107 SER H H 8.651 0.001 1 521 98 107 SER HA H 5.108 0.001 1 522 98 107 SER HB2 H 3.460 0.013 1 523 98 107 SER HB3 H 3.460 0.013 1 524 98 107 SER N N 113.029 0.100 1 525 99 108 ASP H H 9.042 0.003 1 526 99 108 ASP HA H 4.746 0.010 1 527 99 108 ASP HB2 H 2.888 0.005 2 528 99 108 ASP HB3 H 2.168 0.007 2 529 99 108 ASP N N 127.166 0.002 1 530 100 109 ALA H H 8.567 0.008 1 531 100 109 ALA HA H 4.085 0.012 1 532 100 109 ALA HB H 1.389 0.015 1 533 100 109 ALA N N 120.226 0.100 1 534 101 110 ALA H H 7.995 0.005 1 535 101 110 ALA HA H 4.451 0.017 1 536 101 110 ALA HB H 1.402 0.005 1 537 101 110 ALA N N 119.327 0.100 1 538 102 111 GLY H H 8.033 0.001 1 539 102 111 GLY HA2 H 4.035 0.013 2 540 102 111 GLY HA3 H 3.677 0.004 2 541 102 111 GLY N N 107.890 0.100 1 542 103 112 ASN H H 8.796 0.004 1 543 103 112 ASN HA H 5.023 0.050 1 544 103 112 ASN HB2 H 3.129 0.007 2 545 103 112 ASN HB3 H 2.695 0.008 2 546 103 112 ASN HD21 H 8.258 0.001 2 547 103 112 ASN HD22 H 6.957 0.004 2 548 103 112 ASN N N 120.130 0.100 1 549 103 112 ASN ND2 N 117.141 0.100 1 550 104 113 GLY H H 8.012 0.003 1 551 104 113 GLY HA2 H 4.694 0.007 2 552 104 113 GLY HA3 H 3.891 0.050 2 553 104 113 GLY N N 106.733 0.100 1 554 106 115 GLU H H 8.609 0.001 1 555 106 115 GLU HA H 4.207 0.003 1 556 106 115 GLU HB2 H 2.008 0.014 1 557 106 115 GLU HB3 H 2.008 0.014 1 558 106 115 GLU HG2 H 2.524 0.007 1 559 106 115 GLU HG3 H 2.524 0.007 1 560 106 115 GLU N N 121.767 0.100 1 561 107 116 GLY H H 8.651 0.002 1 562 107 116 GLY HA2 H 4.088 0.002 2 563 107 116 GLY HA3 H 3.539 0.050 2 564 107 116 GLY N N 109.946 0.100 1 565 108 117 VAL H H 8.728 0.001 1 566 108 117 VAL HA H 4.086 0.050 1 567 108 117 VAL HB H 1.897 0.050 1 568 108 117 VAL HG1 H 1.036 0.050 2 569 108 117 VAL HG2 H 0.861 0.050 2 570 108 117 VAL N N 122.024 0.100 1 571 109 118 ALA H H 8.541 0.004 1 572 109 118 ALA HA H 4.474 0.005 1 573 109 118 ALA HB H 1.508 0.050 1 574 109 118 ALA N N 130.506 0.100 1 575 110 119 ILE H H 7.741 0.005 1 576 110 119 ILE HA H 5.431 0.009 1 577 110 119 ILE HB H 1.484 0.050 1 578 110 119 ILE HG12 H 1.415 0.050 2 579 110 119 ILE HG13 H 0.760 0.050 2 580 110 119 ILE HG2 H 0.813 0.050 1 581 110 119 ILE HD1 H 0.718 0.050 1 582 110 119 ILE N N 112.515 0.100 1 583 111 120 SER H H 8.064 0.005 1 584 111 120 SER HA H 5.059 0.006 1 585 111 120 SER HB2 H 3.905 0.008 1 586 111 120 SER HB3 H 3.905 0.008 1 587 111 120 SER N N 113.961 0.100 1 588 112 121 PHE H H 9.065 0.004 1 589 112 121 PHE HA H 4.688 0.010 1 590 112 121 PHE HB2 H 3.196 0.003 2 591 112 121 PHE HB3 H 2.594 0.004 2 592 112 121 PHE HD1 H 6.948 0.050 1 593 112 121 PHE HD2 H 6.948 0.050 1 594 112 121 PHE N N 121.383 0.100 1 595 113 122 ASN H H 8.386 0.011 1 596 113 122 ASN HA H 4.501 0.014 1 597 113 122 ASN HB2 H 2.692 0.008 1 598 113 122 ASN HB3 H 2.692 0.008 1 599 113 122 ASN HD21 H 7.348 0.010 2 600 113 122 ASN HD22 H 6.698 0.001 2 601 113 122 ASN N N 124.596 0.100 1 602 113 122 ASN ND2 N 111.744 0.100 1 stop_ save_