data_5344 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N Assignment of Neocarzinostatin Apo-Protein Bound to a Synthetic Chromophore ; _BMRB_accession_number 5344 _BMRB_flat_file_name bmr5344.str _Entry_type original _Submission_date 2002-04-12 _Accession_date 2002-04-12 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; Complex contains the synthetic compound 2-hydroxy-7-methoxy-5-methyl-naphthalene-1-carboxylic acid meso-2,5-dihydroxy-cyclopent-3-enyl ester. ; 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 Michael D. . 4 Caddick Stephen . . 5 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" 438 "15N chemical shifts" 113 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-04-05 update BMRB 'update relationship loop and citation' 2002-09-05 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 5343 'neocarzinostatin apo-protein free form.' 6888 'Neocarzinostatin apo-protein with Flavone.' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure of a Novel Chromoprotein dervived 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_volume 41 _Journal_issue 39 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11731 _Page_last 11739 _Year 2002 _Details . loop_ _Keyword 'drug delivery' ligand stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _Citation_full ; N. Sakata, S. Minamitani, T. Kanbe, M. Hori, M. Hirama, and K. Edo, The amino acid sequence of neocarzinostatin apoprotein deduced from the base sequence of the gene. Biol. Pharm. Bull., 1993, 16, 26. ; _Citation_title 'The amino acid sequence of neocarzinostatin apoprotein deduced from the base sequence of the gene.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 8369747 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sakata N. . . 2 Minamitani S. . . 3 Kanbe T. . . 4 Hori M. . . 5 Hamada M. . . 6 Edo K. . . stop_ _Journal_abbreviation 'Biol. Pharm. Bull.' _Journal_name_full 'Biological & pharmaceutical bulletin' _Journal_volume 16 _Journal_issue 1 _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 26 _Page_last 28 _Year 1993 _Details ; A segment of the neocarzinostatin apoprotein gene corresponding to T30 to A91 of the protein was amplified using a polymerase chain reaction (PCR) with total DNA from Streptomyces carzinostaticus subsp. neocarzinostaticus E-793 (ATCC 15944) as the template and with 5'- and 3'-primers synthesized in consideration of the codon usage of streptomyces. The PCR product was cloned, sequenced and confirmed to direct an amino acid sequence reasonably well matching that reported. Using the PCR product as a probe, we cloned a DNA segment (2580 bp) spanning an open reading frame (ORF) for preapoprotein (leader peptide plus apoprotein) and its upstream and downstream flanking regions. The amino acid sequence deduced from the base sequence of the DNA clearly identified those amino acid residues which had remained inconsistent among different research groups. The base sequence homology with other apoprotein genes of related antibiotics was analyzed and was found to be limited within the structural gene. ; save_ ################################## # Molecular system description # ################################## save_system_apoNCS_-_SM _Saveframe_category molecular_system _Mol_system_name 'Neocarzinostatin apo-protein - small molecule complex' _Abbreviation_common 'apoNCS - SM' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Neocarzinostatin apo-protein' $apoNCS 'Napthoate ester' $SM stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function 'protein component of the antitumour antibiotic Neocarzinostatin' stop_ _Database_query_date . _Details ; The current system differs from 1NOA in that it is a recombinant apo-protein containing an N-terminal hexa-histadine tag and three amino acid spacer (LQG) that is bound to a non-natural ligand. The current system differs from 1NCO in that it is a recombinant apo-protein containing an N-terminal hexa-histadine tag and three amino acid spacer (LQG) that is bound to a non-natural ligand. ; save_ ######################## # Monomeric polymers # ######################## save_apoNCS _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Neocarzinostatin apo-protein' _Abbreviation_common apoNCS _Molecular_mass 12213 _Mol_thiol_state 'all disulfide bound' _Details ; The residue_author_sequence_code corresponds to the residue numbering of the wild type protein for easy of comparison to literature. Molecular mass of natural protein is 11079. ; ############################## # 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 2014-10-26 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 5969 NCS 92.62 113 100.00 100.00 5.54e-72 BMRB 6888 Neocarzinostatin_apo-protein 100.00 122 100.00 100.00 2.27e-80 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_SM _Saveframe_category ligand _Mol_type non-polymer _Name_common "SM (SAMARIUM (III) ION)" _BMRB_code . _PDB_code SM _Molecular_mass 150.360 _Mol_charge 3 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jul 25 12:44:10 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons SM SM SM . 3 . ? 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 _ATCC_number _Details $apoNCS 'Streptomyces carzinostaticus' 1897 Eubacteria . . . 15944 . $SM . . . . . . . 'Not applicable.' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name _Details $apoNCS 'recombinant technology' 'E. coli' . . HB2151 plasmid pCANTABB 'Expressed in E.coli from synthetic gene.' $SM 'chemical synthesis' . . . . . . . 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 $apoNCS 1.0 mM [U-15N] $SM 1.0 mM . D2O 10 '% v/v' . 'phosphate buffer' 25 mM . TSP 0.1 mM . 'sodium azide' 0.005 '% w/w' . stop_ save_ ############################ # Computer software used # ############################ save_NMRpipe _Saveframe_category software _Name NMRpipe _Version . loop_ _Task processing stop_ _Details ; Delaglio, F., Grzesiek, S., Vuister, G. W., Zhu, G., Pfeifer, J., and Bax, A. J. Biomol. NMR 6, 277-293 (1995). ; save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Task 'on-screen assignments' stop_ _Details ; Bartels, C., Xia, T. H., Billeter, M., Guntert, P., and Wurthrich, K. J. Biomol. NMR 5, 1-10 (1995). ; save_ save_DYANA _Saveframe_category software _Name DYANA _Version . loop_ _Task 'Structure calculation' stop_ _Details ; Guntert, P., Mumenthaler, C., and Wurthrich, K. J. Mol. Biol. 273, 283-298 (1997). ; save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-1H-15N_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HNHA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HNHB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_HNHB_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _Sample_label $sample_1 save_ save_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.0 0.2 n/a temperature 308 1 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 H 1 'methyl protons' ppm 0.0 internal direct . . . 1.000000000 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_chemical_shift_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _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 4 13 THR N N 114.7 0.05 1 2 4 13 THR H H 8.77 0.01 1 3 4 13 THR HA H 4.62 0.01 1 4 4 13 THR HB H 4.03 0.01 1 5 4 13 THR HG2 H 1.10 0.01 1 6 5 14 ALA N N 123.1 0.05 1 7 5 14 ALA H H 8.34 0.01 1 8 5 14 ALA HA H 5.45 0.01 1 9 5 14 ALA HB H 1.12 0.01 1 10 6 15 THR N N 112.0 0.05 1 11 6 15 THR H H 8.85 0.01 1 12 6 15 THR HA H 4.56 0.01 1 13 6 15 THR HB H 4.00 0.01 1 14 6 15 THR HG2 H 1.10 0.01 1 15 7 16 VAL N N 124.3 0.05 1 16 7 16 VAL H H 8.46 0.01 1 17 7 16 VAL HA H 4.79 0.01 1 18 7 16 VAL HB H 1.67 0.01 1 19 7 16 VAL HG1 H 0.72 0.01 1 20 7 16 VAL HG2 H 0.72 0.01 1 21 8 17 THR N N 120.3 0.05 1 22 8 17 THR H H 8.76 0.01 1 23 8 17 THR HA H 4.80 0.01 1 24 8 17 THR HB H 3.92 0.01 1 25 8 17 THR HG2 H 1.19 0.01 1 26 10 19 SER N N 105.3 0.05 1 27 10 19 SER H H 8.39 0.01 1 28 10 19 SER HA H 4.60 0.01 1 29 10 19 SER HB2 H 4.30 0.01 2 30 10 19 SER HB3 H 3.73 0.01 2 31 11 20 SER N N 115.8 0.05 1 32 11 20 SER H H 7.61 0.01 1 33 11 20 SER HA H 5.22 0.01 1 34 11 20 SER HB2 H 3.76 0.01 1 35 11 20 SER HB3 H 3.76 0.01 1 36 12 21 GLY N N 110.9 0.05 1 37 12 21 GLY H H 8.28 0.01 1 38 12 21 GLY HA2 H 3.77 0.01 2 39 12 21 GLY HA3 H 3.66 0.01 2 40 13 22 LEU N N 116.6 0.05 1 41 13 22 LEU H H 7.79 0.01 1 42 13 22 LEU HA H 3.92 0.01 1 43 13 22 LEU HB2 H 0.65 0.01 1 44 13 22 LEU HB3 H 0.65 0.01 1 45 13 22 LEU HG H 1.10 0.01 1 46 13 22 LEU HD1 H 0.44 0.01 2 47 13 22 LEU HD2 H 0.19 0.01 2 48 14 23 SER N N 112.6 0.05 1 49 14 23 SER H H 7.53 0.01 1 50 14 23 SER HA H 5.04 0.01 1 51 14 23 SER HB2 H 3.93 0.01 2 52 14 23 SER HB3 H 3.74 0.01 2 53 16 25 GLY N N 115.9 0.05 1 54 16 25 GLY H H 8.76 0.01 1 55 16 25 GLY HA2 H 4.24 0.01 2 56 16 25 GLY HA3 H 3.56 0.01 2 57 17 26 THR N N 118.1 0.05 1 58 17 26 THR H H 7.59 0.01 1 59 17 26 THR HA H 4.07 0.01 1 60 17 26 THR HB H 3.90 0.01 1 61 17 26 THR HG2 H 1.18 0.01 1 62 18 27 VAL N N 126.4 0.05 1 63 18 27 VAL H H 8.19 0.01 1 64 18 27 VAL HA H 4.67 0.01 1 65 18 27 VAL HB H 1.93 0.01 1 66 18 27 VAL HG1 H 1.03 0.01 2 67 18 27 VAL HG2 H 0.84 0.01 2 68 19 28 VAL N N 122.0 0.05 1 69 19 28 VAL H H 9.21 0.01 1 70 19 28 VAL HA H 4.80 0.01 1 71 19 28 VAL HB H 2.04 0.01 1 72 20 29 LYS N N 121.2 0.05 1 73 20 29 LYS H H 8.52 0.01 1 74 20 29 LYS HA H 4.78 0.01 1 75 20 29 LYS HB2 H 1.81 0.01 1 76 20 29 LYS HB3 H 1.81 0.01 1 77 20 29 LYS HG2 H 1.42 0.01 2 78 20 29 LYS HG3 H 1.32 0.01 2 79 20 29 LYS HD2 H 1.61 0.01 1 80 20 29 LYS HD3 H 1.61 0.01 1 81 21 30 VAL N N 127.4 0.05 1 82 21 30 VAL H H 8.86 0.01 1 83 21 30 VAL HA H 4.78 0.01 1 84 21 30 VAL HB H 1.65 0.01 1 85 21 30 VAL HG1 H 0.65 0.01 1 86 21 30 VAL HG2 H 0.65 0.01 1 87 22 31 ALA N N 129.3 0.05 1 88 22 31 ALA H H 8.85 0.01 1 89 22 31 ALA HA H 5.23 0.01 1 90 22 31 ALA HB H 1.30 0.01 1 91 23 32 GLY N N 106.8 0.05 1 92 23 32 GLY H H 8.96 0.01 1 93 23 32 GLY HA2 H 5.25 0.01 2 94 23 32 GLY HA3 H 3.11 0.01 2 95 24 33 ALA N N 125.6 0.05 1 96 24 33 ALA H H 8.73 0.01 1 97 24 33 ALA HA H 4.92 0.01 1 98 24 33 ALA HB H 1.24 0.01 1 99 25 34 GLY N N 108.2 0.05 1 100 25 34 GLY H H 8.78 0.01 1 101 25 34 GLY HA2 H 3.77 0.01 1 102 25 34 GLY HA3 H 3.77 0.01 1 103 26 35 LEU N N 118.4 0.05 1 104 26 35 LEU H H 8.79 0.01 1 105 26 35 LEU HA H 4.04 0.01 1 106 26 35 LEU HB2 H 1.22 0.01 2 107 26 35 LEU HB3 H 1.11 0.01 2 108 26 35 LEU HD1 H 0.04 0.01 2 109 26 35 LEU HD2 H -0.01 0.01 2 110 27 36 GLN N N 118.7 0.05 1 111 27 36 GLN H H 8.00 0.01 1 112 27 36 GLN HA H 4.22 0.01 1 113 27 36 GLN HB2 H 2.31 0.01 1 114 27 36 GLN HB3 H 2.31 0.01 1 115 27 36 GLN HG2 H 2.01 0.01 1 116 27 36 GLN HG3 H 2.01 0.01 1 117 28 37 ALA N N 110.6 0.05 1 118 28 37 ALA H H 8.34 0.01 1 119 28 37 ALA HA H 3.91 0.01 1 120 29 38 GLY N N 110.6 0.05 1 121 29 38 GLY H H 7.88 0.01 1 122 29 38 GLY HA2 H 3.99 0.01 2 123 29 38 GLY HA3 H 3.66 0.01 2 124 30 39 THR N N 118.6 0.05 1 125 30 39 THR H H 7.88 0.01 1 126 30 39 THR HA H 4.29 0.01 1 127 30 39 THR HB H 4.24 0.01 1 128 30 39 THR HG2 H 0.91 0.01 1 129 31 40 ALA N N 128.9 0.05 1 130 31 40 ALA H H 8.27 0.01 1 131 31 40 ALA HA H 5.03 0.01 1 132 31 40 ALA HB H 1.24 0.01 1 133 32 41 TYR N N 119.7 0.05 1 134 32 41 TYR H H 9.19 0.01 1 135 32 41 TYR HA H 4.49 0.01 1 136 32 41 TYR HB2 H 2.38 0.01 1 137 32 41 TYR HB3 H 2.38 0.01 1 138 32 41 TYR HD1 H 6.75 0.01 1 139 32 41 TYR HD2 H 6.75 0.01 1 140 33 42 ASP N N 121.6 0.05 1 141 33 42 ASP H H 9.02 0.01 1 142 33 42 ASP HA H 4.69 0.01 1 143 33 42 ASP HB2 H 3.18 0.01 2 144 33 42 ASP HB3 H 2.58 0.01 2 145 34 43 VAL N N 123.4 0.05 1 146 34 43 VAL H H 8.50 0.01 1 147 34 43 VAL HA H 4.75 0.01 1 148 34 43 VAL HB H 1.82 0.01 1 149 34 43 VAL HG1 H 0.69 0.01 1 150 34 43 VAL HG2 H 0.69 0.01 1 151 35 44 GLY N N 109.2 0.05 1 152 35 44 GLY H H 8.03 0.01 1 153 35 44 GLY HA2 H 4.52 0.01 2 154 35 44 GLY HA3 H 3.42 0.01 2 155 36 45 GLN N N 122.8 0.05 1 156 36 45 GLN H H 9.39 0.01 1 157 36 45 GLN HA H 4.83 0.01 1 158 36 45 GLN HB2 H 2.15 0.01 1 159 36 45 GLN HB3 H 2.15 0.01 1 160 36 45 GLN NE2 N 113.5 0.05 1 161 36 45 GLN HE21 H 9.43 0.01 2 162 36 45 GLN HE22 H 6.03 0.01 2 163 37 46 CYS N N 122.8 0.05 1 164 37 46 CYS H H 8.89 0.01 1 165 37 46 CYS HA H 5.48 0.01 1 166 37 46 CYS HB2 H 2.48 0.01 1 167 37 46 CYS HB3 H 2.48 0.01 1 168 38 47 ALA N N 122.2 0.05 1 169 38 47 ALA H H 9.30 0.01 1 170 38 47 ALA HA H 4.85 0.01 1 171 38 47 ALA HB H 1.25 0.01 1 172 39 48 TRP N N 123.4 0.05 1 173 39 48 TRP H H 8.35 0.01 1 174 39 48 TRP HA H 4.99 0.01 1 175 39 48 TRP HB2 H 3.13 0.01 1 176 39 48 TRP HB3 H 3.13 0.01 1 177 39 48 TRP NE1 N 128.4 0.05 1 178 39 48 TRP HD1 H 7.19 0.01 1 179 39 48 TRP HE1 H 9.79 0.01 1 180 39 48 TRP HZ2 H 7.52 0.01 1 181 40 49 VAL N N 119.2 0.05 1 182 40 49 VAL H H 8.20 0.01 1 183 40 49 VAL HA H 4.17 0.01 1 184 40 49 VAL HB H 1.42 0.01 1 185 40 49 VAL HG1 H 0.06 0.01 2 186 40 49 VAL HG2 H -0.56 0.01 2 187 41 50 ASP N N 118.8 0.05 1 188 41 50 ASP H H 8.32 0.01 1 189 41 50 ASP HA H 4.61 0.01 1 190 41 50 ASP HB2 H 2.81 0.01 2 191 41 50 ASP HB3 H 2.46 0.01 2 192 42 51 THR N N 114.7 0.05 1 193 42 51 THR H H 8.82 0.01 1 194 42 51 THR HA H 4.14 0.01 1 195 42 51 THR HB H 3.87 0.01 1 196 42 51 THR HG2 H 1.18 0.01 1 197 43 52 GLY N N 127.1 0.05 1 198 43 52 GLY H H 8.79 0.01 1 199 43 52 GLY HA2 H 4.09 0.01 2 200 43 52 GLY HA3 H 3.65 0.01 2 201 44 53 VAL N N 121.1 0.05 1 202 44 53 VAL H H 8.06 0.01 1 203 44 53 VAL HA H 4.27 0.01 1 204 44 53 VAL HB H 1.63 0.01 1 205 44 53 VAL HG1 H 0.82 0.01 2 206 44 53 VAL HG2 H 0.60 0.01 2 207 45 54 LEU N N 128.6 0.05 1 208 45 54 LEU H H 7.90 0.01 1 209 45 54 LEU HA H 4.38 0.01 1 210 45 54 LEU HB2 H 1.06 0.01 2 211 45 54 LEU HB3 H 0.56 0.01 2 212 45 54 LEU HD1 H -0.35 0.01 2 213 46 55 ALA N N 125.5 0.05 1 214 46 55 ALA H H 8.63 0.01 1 215 46 55 ALA HA H 4.84 0.01 1 216 46 55 ALA HB H 0.85 0.01 1 217 47 56 CYS N N 119.0 0.05 1 218 47 56 CYS H H 9.16 0.01 1 219 47 56 CYS HA H 5.51 0.01 1 220 47 56 CYS HB2 H 3.24 0.01 2 221 47 56 CYS HB3 H 3.03 0.01 2 222 48 57 ASN N N 115.7 0.05 1 223 48 57 ASN H H 7.73 0.01 1 224 48 57 ASN HA H 5.43 0.01 1 225 48 57 ASN HB2 H 2.35 0.01 2 226 48 57 ASN HB3 H 1.25 0.01 2 227 48 57 ASN ND2 N 116.9 0.05 1 228 48 57 ASN HD21 H 8.77 0.01 2 229 48 57 ASN HD22 H 7.25 0.01 2 230 50 59 ALA N N 119.1 0.05 1 231 50 59 ALA H H 6.93 0.01 1 232 50 59 ALA HA H 3.95 0.01 1 233 50 59 ALA HB H 1.40 0.01 1 234 51 60 ASP N N 111.1 0.05 1 235 51 60 ASP H H 6.46 0.01 1 236 51 60 ASP HA H 5.11 0.01 1 237 51 60 ASP HB2 H 3.24 0.01 2 238 51 60 ASP HB3 H 2.30 0.01 2 239 52 61 PHE N N 117.6 0.05 1 240 52 61 PHE H H 7.19 0.01 1 241 52 61 PHE HA H 5.15 0.01 1 242 52 61 PHE HB2 H 3.25 0.01 1 243 52 61 PHE HB3 H 3.25 0.01 1 244 52 61 PHE HD1 H 7.37 0.01 1 245 52 61 PHE HD2 H 7.37 0.01 1 246 52 61 PHE HE1 H 7.37 0.01 1 247 52 61 PHE HE2 H 7.37 0.01 1 248 53 62 SER N N 114.9 0.05 1 249 53 62 SER H H 8.88 0.01 1 250 53 62 SER HA H 4.92 0.01 1 251 53 62 SER HB2 H 3.90 0.01 2 252 53 62 SER HB3 H 3.70 0.01 2 253 54 63 SER N N 118.8 0.05 1 254 54 63 SER H H 8.48 0.01 1 255 54 63 SER HA H 5.54 0.01 1 256 54 63 SER HB2 H 3.79 0.01 1 257 54 63 SER HB3 H 3.79 0.01 1 258 55 64 VAL N N 120.1 0.05 1 259 55 64 VAL H H 9.07 0.01 1 260 55 64 VAL HA H 4.76 0.01 1 261 55 64 VAL HG1 H 2.01 0.01 2 262 55 64 VAL HG2 H 0.72 0.01 2 263 56 65 THR N N 120.6 0.05 1 264 56 65 THR H H 8.52 0.01 1 265 56 65 THR HA H 4.92 0.01 1 266 56 65 THR HB H 3.85 0.01 1 267 56 65 THR HG2 H 1.00 0.01 1 268 57 66 ALA N N 129.3 0.05 1 269 57 66 ALA H H 8.48 0.01 1 270 57 66 ALA HA H 4.25 0.01 1 271 57 66 ALA HB H 1.40 0.01 1 272 58 67 ASP N N 123.7 0.05 1 273 58 67 ASP H H 8.88 0.01 1 274 58 67 ASP HA H 4.54 0.01 1 275 58 67 ASP HB2 H 3.37 0.01 2 276 58 67 ASP HB3 H 2.90 0.01 2 277 59 68 ALA N N 118.1 0.05 1 278 59 68 ALA H H 8.20 0.01 1 279 59 68 ALA HA H 4.09 0.01 1 280 59 68 ALA HB H 1.39 0.01 1 281 60 69 ASN N N 113.8 0.05 1 282 60 69 ASN H H 8.24 0.01 1 283 60 69 ASN HA H 4.86 0.01 1 284 60 69 ASN HB2 H 2.98 0.01 2 285 60 69 ASN HB3 H 2.82 0.01 2 286 60 69 ASN ND2 N 113.9 0.05 1 287 60 69 ASN HD21 H 7.77 0.01 2 288 60 69 ASN HD22 H 6.86 0.01 2 289 61 70 GLY N N 110.1 0.05 1 290 61 70 GLY H H 8.53 0.01 1 291 61 70 GLY HA2 H 4.14 0.01 2 292 61 70 GLY HA3 H 3.19 0.01 2 293 62 71 SER N N 115.3 0.05 1 294 62 71 SER H H 8.31 0.01 1 295 62 71 SER HA H 5.25 0.01 1 296 62 71 SER HB2 H 3.89 0.01 1 297 62 71 SER HB3 H 3.89 0.01 1 298 63 72 ALA N N 122.8 0.05 1 299 63 72 ALA H H 8.14 0.01 1 300 63 72 ALA HA H 4.67 0.01 1 301 63 72 ALA HB H 0.99 0.01 1 302 64 73 SER N N 113.9 0.05 1 303 64 73 SER H H 8.42 0.01 1 304 64 73 SER HA H 5.41 0.01 1 305 64 73 SER HB2 H 3.79 0.01 1 306 64 73 SER HB3 H 3.79 0.01 1 307 65 74 THR N N 117.0 0.05 1 308 65 74 THR H H 8.93 0.01 1 309 65 74 THR HA H 4.68 0.01 1 310 65 74 THR HB H 4.15 0.01 1 311 65 74 THR HG2 H 0.89 0.01 1 312 66 75 SER N N 118.8 0.05 1 313 66 75 SER H H 8.35 0.01 1 314 66 75 SER HA H 5.53 0.01 1 315 66 75 SER HB2 H 3.69 0.01 1 316 66 75 SER HB3 H 3.69 0.01 1 317 67 76 LEU N N 124.3 0.05 1 318 67 76 LEU H H 8.88 0.01 1 319 67 76 LEU HA H 4.68 0.01 1 320 67 76 LEU HB2 H 1.45 0.01 2 321 67 76 LEU HB3 H 1.08 0.01 2 322 68 77 THR N N 125.6 0.05 1 323 68 77 THR H H 9.10 0.01 1 324 68 77 THR HA H 4.67 0.01 1 325 68 77 THR HB H 3.97 0.01 1 326 68 77 THR HG2 H 0.97 0.01 1 327 69 78 VAL N N 122.2 0.05 1 328 69 78 VAL H H 8.78 0.01 1 329 69 78 VAL HA H 4.17 0.01 1 330 69 78 VAL HB H 1.90 0.01 1 331 69 78 VAL HG1 H 1.03 0.01 2 332 69 78 VAL HG2 H 0.86 0.01 2 333 70 79 ARG N N 117.9 0.05 1 334 70 79 ARG H H 8.65 0.01 1 335 70 79 ARG HA H 5.04 0.01 1 336 70 79 ARG HB2 H 2.22 0.01 2 337 70 79 ARG HB3 H 1.56 0.01 2 338 71 80 ARG N N 126.5 0.05 1 339 71 80 ARG H H 9.41 0.01 1 340 71 80 ARG HA H 2.15 0.01 1 341 71 80 ARG HB2 H 1.51 0.01 2 342 71 80 ARG HB3 H 1.05 0.01 2 343 71 80 ARG HE H 6.90 0.01 1 344 72 81 SER N N 108.5 0.05 1 345 72 81 SER H H 7.41 0.01 1 346 72 81 SER HA H 5.35 0.01 1 347 72 81 SER HB2 H 3.52 0.01 1 348 72 81 SER HB3 H 3.52 0.01 1 349 73 82 PHE N N 116.6 0.05 1 350 73 82 PHE H H 8.41 0.01 1 351 73 82 PHE HA H 4.94 0.01 1 352 73 82 PHE HB2 H 2.87 0.01 1 353 73 82 PHE HB3 H 2.87 0.01 1 354 73 82 PHE HD1 H 6.77 0.01 1 355 73 82 PHE HD2 H 6.77 0.01 1 356 74 83 GLU N N 121.9 0.05 1 357 74 83 GLU H H 8.89 0.01 1 358 74 83 GLU HA H 4.28 0.01 1 359 74 83 GLU HB2 H 2.38 0.01 2 360 74 83 GLU HB3 H 2.08 0.01 2 361 75 84 GLY N N 115.8 0.05 1 362 75 84 GLY H H 9.16 0.01 1 363 75 84 GLY HA2 H 4.94 0.01 2 364 75 84 GLY HA3 H 3.33 0.01 2 365 76 85 PHE N N 124.0 0.05 1 366 76 85 PHE H H 9.44 0.01 1 367 76 85 PHE HA H 5.29 0.01 1 368 76 85 PHE HB2 H 2.93 0.01 2 369 76 85 PHE HB3 H 2.63 0.01 2 370 77 86 LEU N N 123.0 0.05 1 371 77 86 LEU H H 9.40 0.01 1 372 77 86 LEU HA H 4.82 0.01 1 373 77 86 LEU HB2 H 2.15 0.01 2 374 77 86 LEU HB3 H 1.86 0.01 2 375 78 87 PHE N N 122.0 0.05 1 376 78 87 PHE H H 9.31 0.01 1 377 78 87 PHE HA H 5.36 0.01 1 378 78 87 PHE HB2 H 3.37 0.01 1 379 78 87 PHE HB3 H 3.37 0.01 1 380 79 88 ASP N N 116.3 0.05 1 381 79 88 ASP H H 7.47 0.01 1 382 79 88 ASP HA H 4.38 0.01 1 383 79 88 ASP HB2 H 3.02 0.01 2 384 79 88 ASP HB3 H 2.32 0.01 2 385 80 89 GLY N N 108.3 0.05 1 386 80 89 GLY H H 8.25 0.01 1 387 80 89 GLY HA2 H 4.38 0.01 2 388 80 89 GLY HA3 H 3.69 0.01 2 389 81 90 THR N N 117.2 0.05 1 390 81 90 THR H H 8.10 0.01 1 391 81 90 THR HA H 4.09 0.01 1 392 81 90 THR HB H 4.07 0.01 1 393 81 90 THR HG2 H 1.19 0.01 1 394 83 92 TRP N N 129.3 0.05 1 395 83 92 TRP H H 9.01 0.01 1 396 83 92 TRP HA H 4.31 0.01 1 397 83 92 TRP HB2 H 2.85 0.01 2 398 83 92 TRP HB3 H 2.73 0.01 2 399 83 92 TRP NE1 N 130.8 0.05 1 400 83 92 TRP HD1 H 6.91 0.01 1 401 83 92 TRP HE1 H 10.27 0.01 1 402 83 92 TRP HZ2 H 7.39 0.01 1 403 84 93 GLY N N 102.8 0.05 1 404 84 93 GLY H H 7.18 0.01 1 405 84 93 GLY HA2 H 3.87 0.01 2 406 84 93 GLY HA3 H 3.51 0.01 2 407 85 94 THR N N 118.9 0.05 1 408 85 94 THR H H 8.43 0.01 1 409 85 94 THR HA H 4.70 0.01 1 410 85 94 THR HB H 4.24 0.01 1 411 85 94 THR HG2 H 0.91 0.01 1 412 86 95 VAL N N 129.9 0.05 1 413 86 95 VAL H H 9.04 0.01 1 414 86 95 VAL HA H 3.72 0.01 1 415 86 95 VAL HG1 H 0.45 0.01 2 416 86 95 VAL HG2 H 0.19 0.01 2 417 87 96 ASP N N 125.7 0.05 1 418 87 96 ASP H H 8.33 0.01 1 419 87 96 ASP HA H 4.78 0.01 1 420 87 96 ASP HB2 H 2.98 0.01 2 421 87 96 ASP HB3 H 2.30 0.01 2 422 88 97 CYS N N 122.1 0.05 1 423 88 97 CYS H H 9.16 0.01 1 424 88 97 CYS HA H 4.92 0.01 1 425 88 97 CYS HB2 H 3.83 0.01 2 426 88 97 CYS HB3 H 2.75 0.01 2 427 89 98 THR N N 114.4 0.05 1 428 89 98 THR H H 9.23 0.01 1 429 89 98 THR HA H 4.50 0.01 1 430 89 98 THR HB H 4.26 0.01 1 431 89 98 THR HG2 H 1.22 0.01 1 432 90 99 THR N N 111.8 0.05 1 433 90 99 THR H H 7.50 0.01 1 434 90 99 THR HA H 4.53 0.01 1 435 90 99 THR HB H 4.28 0.01 1 436 90 99 THR HG2 H 1.14 0.01 1 437 91 100 ALA N N 126.5 0.05 1 438 91 100 ALA H H 8.37 0.01 1 439 91 100 ALA HA H 4.54 0.01 1 440 91 100 ALA HB H 1.21 0.01 1 441 92 101 ALA N N 122.7 0.05 1 442 92 101 ALA H H 8.28 0.01 1 443 92 101 ALA HA H 4.72 0.01 1 444 92 101 ALA HB H 1.52 0.01 1 445 93 102 CYS N N 121.9 0.05 1 446 93 102 CYS H H 9.26 0.01 1 447 93 102 CYS HA H 5.21 0.01 1 448 93 102 CYS HB2 H 3.92 0.01 2 449 93 102 CYS HB3 H 3.23 0.01 2 450 94 103 GLN N N 117.4 0.05 1 451 94 103 GLN H H 9.39 0.01 1 452 94 103 GLN HA H 5.46 0.01 1 453 94 103 GLN HB2 H 2.02 0.01 2 454 94 103 GLN HG2 H 1.93 0.01 2 455 94 103 GLN NE2 N 110.3 0.05 1 456 94 103 GLN HE21 H 7.26 0.01 2 457 94 103 GLN HE22 H 6.77 0.01 2 458 95 104 VAL N N 120.9 0.05 1 459 95 104 VAL H H 8.87 0.01 1 460 95 104 VAL HA H 4.92 0.01 1 461 95 104 VAL HB H 1.67 0.01 1 462 95 104 VAL HG1 H 0.74 0.01 2 463 95 104 VAL HG2 H 0.65 0.01 2 464 96 105 GLY N N 112.3 0.05 1 465 96 105 GLY H H 8.31 0.01 1 466 96 105 GLY HA2 H 4.09 0.01 2 467 96 105 GLY HA3 H 3.69 0.01 2 468 97 106 LEU N N 116.9 0.05 1 469 97 106 LEU H H 7.72 0.01 1 470 97 106 LEU HA H 5.40 0.01 1 471 97 106 LEU HB2 H 1.34 0.01 2 472 97 106 LEU HB3 H 1.02 0.01 2 473 97 106 LEU HD1 H 0.42 0.01 2 474 98 107 SER N N 113.3 0.05 1 475 98 107 SER H H 8.57 0.01 1 476 98 107 SER HA H 4.95 0.01 1 477 98 107 SER HB2 H 3.28 0.01 2 478 98 107 SER HB3 H 3.10 0.01 2 479 99 108 ASP N N 126.5 0.05 1 480 99 108 ASP H H 9.03 0.01 1 481 99 108 ASP HA H 4.66 0.01 1 482 99 108 ASP HB2 H 2.84 0.01 2 483 99 108 ASP HB3 H 2.14 0.01 2 484 100 109 ALA N N 120.4 0.05 1 485 100 109 ALA H H 8.51 0.01 1 486 100 109 ALA HA H 4.13 0.01 1 487 100 109 ALA HB H 1.39 0.01 1 488 101 110 ALA N N 119.6 0.05 1 489 101 110 ALA H H 7.98 0.01 1 490 101 110 ALA HA H 4.45 0.01 1 491 101 110 ALA HB H 1.39 0.01 1 492 102 111 GLY N N 108.0 0.05 1 493 102 111 GLY H H 8.07 0.01 1 494 102 111 GLY HA2 H 4.05 0.01 2 495 102 111 GLY HA3 H 3.65 0.01 2 496 103 112 ASN N N 120.6 0.05 1 497 103 112 ASN H H 8.70 0.01 1 498 103 112 ASN HA H 4.97 0.01 1 499 103 112 ASN HB2 H 3.07 0.01 2 500 103 112 ASN HB3 H 2.69 0.01 2 501 103 112 ASN ND2 N 116.5 0.05 1 502 103 112 ASN HD21 H 8.16 0.01 2 503 103 112 ASN HD22 H 6.92 0.01 2 504 104 113 GLY N N 106.5 0.05 1 505 104 113 GLY H H 7.93 0.01 1 506 104 113 GLY HA2 H 4.62 0.01 2 507 104 113 GLY HA3 H 3.84 0.01 2 508 106 115 GLU N N 121.9 0.05 1 509 106 115 GLU H H 8.57 0.01 1 510 106 115 GLU HA H 4.17 0.01 1 511 106 115 GLU HB2 H 2.11 0.01 2 512 106 115 GLU HB3 H 1.98 0.01 2 513 106 115 GLU HG2 H 2.50 0.01 1 514 106 115 GLU HG3 H 2.50 0.01 1 515 107 116 GLY N N 110.1 0.05 1 516 107 116 GLY H H 8.59 0.01 1 517 107 116 GLY HA2 H 4.08 0.01 2 518 107 116 GLY HA3 H 3.56 0.01 2 519 108 117 VAL N N 118.8 0.05 1 520 108 117 VAL H H 8.63 0.01 1 521 108 117 VAL HA H 4.46 0.01 1 522 108 117 VAL HB H 2.03 0.01 1 523 108 117 VAL HG1 H 1.03 0.01 2 524 108 117 VAL HG2 H 0.72 0.01 2 525 109 118 ALA N N 130.4 0.05 1 526 109 118 ALA H H 8.51 0.01 1 527 109 118 ALA HA H 4.48 0.01 1 528 109 118 ALA HB H 1.49 0.01 1 529 110 119 ILE N N 112.4 0.05 1 530 110 119 ILE H H 7.76 0.01 1 531 110 119 ILE HA H 5.44 0.01 1 532 110 119 ILE HB H 1.49 0.01 1 533 110 119 ILE HG2 H 0.77 0.01 1 534 111 120 SER N N 113.8 0.05 1 535 111 120 SER H H 8.04 0.01 1 536 111 120 SER HA H 5.07 0.01 1 537 111 120 SER HB2 H 3.88 0.01 1 538 111 120 SER HB3 H 3.88 0.01 1 539 112 121 PHE N N 121.3 0.05 1 540 112 121 PHE H H 9.12 0.01 1 541 112 121 PHE HA H 4.69 0.01 1 542 112 121 PHE HB2 H 3.18 0.01 1 543 112 121 PHE HB3 H 3.18 0.01 1 544 113 122 ASN N N 124.6 0.05 1 545 113 122 ASN H H 8.38 0.01 1 546 113 122 ASN HA H 4.49 0.01 1 547 113 122 ASN HB2 H 2.67 0.01 1 548 113 122 ASN HB3 H 2.67 0.01 1 549 113 122 ASN ND2 N 111.4 0.05 1 550 113 122 ASN HD21 H 7.32 0.01 2 551 113 122 ASN HD22 H 6.68 0.01 2 stop_ save_