data_5343 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, 15N Assignment of Neocarzinostatin Apo-Protein ; _BMRB_accession_number 5343 _BMRB_flat_file_name bmr5343.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 . 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" 505 "13C chemical shifts" 386 "15N chemical shifts" 118 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-04-05 update author 'addition of carbon shifts' 2002-09-05 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 5343 'Neocarzinostatin Apo-Protein' 5344 'Apo-Protein Bound to a Synthetic Chromophore' 6888 'Apo-Protein Bound to a Flavone' stop_ save_ ############################# # Citation for this entry # ############################# save_reference_citation _Saveframe_category entry_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_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 . save_ ####################################### # Cited references within the entry # ####################################### save_Primary_publication _Saveframe_category citation _Citation_full . _Citation_title 'To be announced' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Stoneman Rhys . . 2 Muskett Frederick W. . 3 Caddick Stephen . . 4 Woolfson Derek N. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_name_full . _Journal_volume . _Journal_issue . _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 . _Page_last . _Year . _Details . save_ 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 . _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 . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Neocarzinostatin apo-protein' _Abbreviation_common 'Neocarzinostatin apo-protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Neocarzinostatin apo-protein' $Neocarzinostatin_apo-protein stop_ _System_molecular_weight 12213 _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 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 2014-10-19 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 92.62 113 100.00 100.00 5.52e-72 BMRB 5344 apoNCS 100.00 122 100.00 100.00 2.26e-80 BMRB 5969 NCS 92.62 113 100.00 100.00 5.52e-72 BMRB 6888 Neocarzinostatin_apo-protein 100.00 122 100.00 100.00 2.26e-80 BMRB 695 neocarzinostatin 92.62 113 99.12 100.00 3.23e-71 PDB 1J5H "Solution Structure Of Apo-Neocarzinostatin" 100.00 122 100.00 100.00 2.26e-80 PDB 1J5I "Solution Structure Of A Novel Chromoprotein Derived From Apo-Neocarzinostatin And A Synthetic Chromophore" 100.00 122 100.00 100.00 2.26e-80 PDB 1NCO "Structure Of The Antitumor Protein-Chromophore Complex Neocarzinostatin" 92.62 113 100.00 100.00 5.52e-72 PDB 1NOA "Crystal Structure Of Apo-Neocarzinostatin At 0.15 Nm Resolution" 92.62 113 100.00 100.00 5.52e-72 PDB 1O5P "Solution Structure Of Holo-Neocarzinostatin" 92.62 113 100.00 100.00 5.52e-72 PDB 2G0K "Solution Structure Of Neocarzinostatin Apo-Protein" 100.00 122 100.00 100.00 2.26e-80 PDB 2G0L "Solution Structure Of Neocarzinostatin Apo-Protein With Bound Flavone" 100.00 122 100.00 100.00 2.26e-80 DBJ BAA01764 "neocarzinostatin preapoprotein [Streptomyces carzinostaticus]" 92.62 147 100.00 100.00 2.22e-72 DBJ BAB83894 "neocarzinostatin apoprotein [synthetic construct]" 92.62 150 100.00 100.00 7.93e-72 GB AAB28103 "neocarzinostatin apoprotein [Streptomyces carzinostaticus]" 92.62 147 100.00 100.00 2.22e-72 GB AAM77994 "neocarzinostatin apoprotein [Streptomyces carzinostaticus subsp. neocarzinostaticus]" 92.62 147 100.00 100.00 2.22e-72 SP P0A3R9 "RecName: Full=Neocarzinostatin; Short=NCS; AltName: Full=Mitomalcin; Short=MMC; Flags: Precursor [Streptomyces carzinostaticus]" 92.62 147 100.00 100.00 2.22e-72 SP P0A3S0 "RecName: Full=Neocarzinostatin; Short=NCS; AltName: Full=Mitomalcin; Short=MMC [Streptomyces malayensis]" 92.62 113 100.00 100.00 5.52e-72 stop_ 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 Bacteria '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]' '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_ ######################### # 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_1H13C15N_CBCANH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H13C15N CBCANH' _Sample_label $sample_1 save_ save_1H13C15N_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H13C15N CBCA(CO)NH' _Sample_label $sample_1 save_ save_1H13C13C_HCCHTOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '1H13C13C HCCHTOCSY' _Sample_label $sample_1 save_ save_1H13C13C_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '1H13C13C HNCO' _Sample_label $sample_1 save_ save_1H1H_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '1H1H TOCSY' _Sample_label $sample_1 save_ save_1H1H_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '1H1H NOESY' _Sample_label $sample_1 save_ save_1H1H15N_HNHA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '1H1H15N HNHA' _Sample_label $sample_1 save_ save_1H1H15N_HNHB_11 _Saveframe_category NMR_applied_experiment _Experiment_name '1H1H15N HNHB' _Sample_label $sample_1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H1H15N TOCSYHSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H1H15N NOESYHSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H13C15N CBCANH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H13C15N CBCA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '1H13C13C HCCHTOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '1H13C13C HNCO' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '1H1H TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '1H1H NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name '1H1H15N HNHA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name '1H1H15N HNHB' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.0 0.1 pH temperature 308 0.5 K 'ionic strength' 50 1 mM 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 H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_ _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 . 10 ALA H H 8.05 0.05 1 2 . 10 ALA HA H 4.34 0.05 1 3 . 10 ALA HB H 1.35 0.05 1 4 . 10 ALA C C 176.7 0.1 1 5 . 10 ALA CA C 52.2 0.1 1 6 . 10 ALA CB C 19.8 0.1 1 7 . 10 ALA N N 124.2 0.1 1 8 . 11 ALA H H 8.23 0.05 1 9 . 11 ALA HA H 4.602 0.05 1 10 . 11 ALA HB H 4.59 0.05 1 11 . 11 ALA CA C 50.4 0.1 1 12 . 11 ALA CB C 18.7 0.1 1 13 . 11 ALA N N 124.9 0.1 1 14 . 12 PRO HA H 4.53 0.05 1 15 . 12 PRO HB2 H 2.10 0.05 2 16 . 12 PRO HB3 H 1.93 0.05 2 17 . 12 PRO HG2 H 1.94 0.05 2 18 . 12 PRO HG3 H 1.60 0.05 2 19 . 12 PRO HD2 H 3.83 0.05 2 20 . 12 PRO HD3 H 3.02 0.05 2 21 . 12 PRO C C 176.6 0.1 1 22 . 12 PRO CA C 62.7 0.1 1 23 . 12 PRO CB C 32.5 0.1 1 24 . 12 PRO CG C 27.6 0.1 1 25 . 12 PRO CD C 49.3 0.1 1 26 . 13 THR H H 8.80 0.05 1 27 . 13 THR HA H 4.08 0.05 1 28 . 13 THR HB H 4.66 0.05 1 29 . 13 THR HG2 H 1.13 0.05 1 30 . 13 THR C C 172.1 0.1 1 31 . 13 THR CA C 61.0 0.1 1 32 . 13 THR CB C 72.7 0.1 1 33 . 13 THR CG2 C 21.9 0.1 1 34 . 13 THR N N 113.9 0.1 1 35 . 14 ALA H H 8.33 0.05 1 36 . 14 ALA HA H 5.482 0.05 1 37 . 14 ALA HB H 5.48 0.05 1 38 . 14 ALA C C 175.8 0.1 1 39 . 14 ALA CA C 50.6 0.1 1 40 . 14 ALA CB C 22.3 0.1 1 41 . 14 ALA N N 123.0 0.1 1 42 . 15 THR H H 8.88 0.05 1 43 . 15 THR HA H 4.77 0.05 1 44 . 15 THR HB H 4.05 0.05 1 45 . 15 THR HG2 H 1.16 0.05 1 46 . 15 THR C C 173.0 0.1 1 47 . 15 THR CA C 60.5 0.1 1 48 . 15 THR CB C 72.0 0.1 1 49 . 15 THR CG2 C 22.5 0.1 1 50 . 15 THR N N 111.9 0.1 1 51 . 16 VAL H H 8.49 0.05 1 52 . 16 VAL HA H 4.831 0.05 1 53 . 16 VAL HB H 1.696 0.05 1 54 . 16 VAL HG1 H 0.73 0.05 2 55 . 16 VAL HG2 H 0.63 0.05 2 56 . 16 VAL C C 174.5 0.1 1 57 . 16 VAL CA C 61.3 0.1 1 58 . 16 VAL CB C 35.1 0.1 1 59 . 16 VAL CG1 C 23.1 0.1 1 60 . 16 VAL CG2 C 21.2 0.1 1 61 . 16 VAL N N 124.3 0.1 1 62 . 17 THR H H 8.79 0.05 1 63 . 17 THR HA H 3.96 0.05 1 64 . 17 THR HB H 4.76 0.05 1 65 . 17 THR HG2 H 1.20 0.05 1 66 . 17 THR CA C 58.7 0.1 1 67 . 17 THR CB C 72.1 0.1 1 68 . 17 THR CG2 C 20.6 0.1 1 69 . 17 THR N N 120.7 0.1 1 70 . 18 PRO HA H 5.05 0.05 1 71 . 18 PRO HB2 H 2.61 0.05 2 72 . 18 PRO HB3 H 2.30 0.05 2 73 . 18 PRO HG2 H 2.04 0.05 2 74 . 18 PRO HG3 H 1.79 0.05 2 75 . 18 PRO HD2 H 3.78 0.05 2 76 . 18 PRO HD3 H 3.60 0.05 2 77 . 18 PRO C C 173.6 0.1 1 78 . 18 PRO CA C 63.9 0.1 1 79 . 18 PRO CB C 34.4 0.1 1 80 . 18 PRO CG C 25.4 0.1 1 81 . 18 PRO CD C 51.5 0.1 1 82 . 19 SER H H 8.41 0.05 1 83 . 19 SER HA H 4.62 0.05 1 84 . 19 SER HB2 H 4.32 0.05 2 85 . 19 SER HB3 H 3.75 0.05 2 86 . 19 SER C C 173.3 0.1 1 87 . 19 SER CA C 57.8 0.1 1 88 . 19 SER CB C 65.0 0.1 1 89 . 19 SER N N 105.1 0.1 1 90 . 20 SER H H 7.63 0.05 1 91 . 20 SER HA H 5.25 0.05 1 92 . 20 SER HB2 H 3.79 0.05 1 93 . 20 SER HB3 H 3.79 0.05 1 94 . 20 SER C C 173.8 0.1 1 95 . 20 SER CA C 56.4 0.1 1 96 . 20 SER CB C 65.4 0.1 1 97 . 20 SER N N 115.8 0.1 1 98 . 21 GLY H H 8.31 0.05 1 99 . 21 GLY HA2 H 3.81 0.05 2 100 . 21 GLY HA3 H 3.68 0.05 2 101 . 21 GLY C C 175.1 0.1 1 102 . 21 GLY CA C 46.5 0.1 1 103 . 21 GLY N N 110.8 0.1 1 104 . 22 LEU H H 7.80 0.05 1 105 . 22 LEU HA H 3.97 0.05 1 106 . 22 LEU HB2 H 0.66 0.05 1 107 . 22 LEU HB3 H 0.66 0.05 1 108 . 22 LEU HG H 0.22 0.05 1 109 . 22 LEU HD1 H 1.13 0.05 2 110 . 22 LEU HD2 H 0.47 0.05 2 111 . 22 LEU C C 175.9 0.1 1 112 . 22 LEU CA C 54.9 0.1 1 113 . 22 LEU CB C 42.5 0.1 1 114 . 22 LEU CG C 27.3 0.1 1 115 . 22 LEU CD1 C 26.8 0.1 1 116 . 22 LEU CD2 C 23.0 0.1 1 117 . 22 LEU N N 116.6 0.1 1 118 . 23 SER H H 7.54 0.05 1 119 . 23 SER HA H 5.08 0.05 1 120 . 23 SER HB2 H 3.97 0.05 2 121 . 23 SER HB3 H 3.79 0.05 2 122 . 23 SER C C 174.6 0.1 1 123 . 23 SER CA C 56.5 0.1 1 124 . 23 SER CB C 65.4 0.1 1 125 . 23 SER N N 112.9 0.1 1 126 . 24 ASP H H 9.05 0.05 1 127 . 24 ASP C C 177.2 0.1 1 128 . 24 ASP CA C 57.3 0.1 1 129 . 24 ASP CB C 42.3 0.1 1 130 . 24 ASP N N 122.5 0.1 1 131 . 25 GLY H H 8.79 0.05 1 132 . 25 GLY HA2 H 4.29 0.05 2 133 . 25 GLY HA3 H 3.60 0.05 2 134 . 25 GLY C C 174.2 0.1 1 135 . 25 GLY CA C 46.0 0.1 1 136 . 25 GLY N N 115.8 0.1 1 137 . 26 THR H H 7.60 0.05 1 138 . 26 THR HA H 3.94 0.05 1 139 . 26 THR HB H 4.10 0.05 1 140 . 26 THR HG2 H 1.22 0.05 1 141 . 26 THR C C 171.9 0.1 1 142 . 26 THR CA C 65.0 0.1 1 143 . 26 THR CB C 69.6 0.1 1 144 . 26 THR CG2 C 23.7 0.1 1 145 . 26 THR N N 118.0 0.1 1 146 . 27 VAL H H 8.23 0.05 1 147 . 27 VAL HA H 4.71 0.05 1 148 . 27 VAL HB H 1.97 0.05 1 149 . 27 VAL HG1 H 1.05 0.05 2 150 . 27 VAL HG2 H 0.88 0.05 2 151 . 27 VAL C C 176.5 0.1 1 152 . 27 VAL CA C 62.0 0.1 1 153 . 27 VAL CB C 32.2 0.1 1 154 . 27 VAL CG1 C 21.9 0.1 1 155 . 27 VAL CG2 C 23.0 0.1 1 156 . 27 VAL N N 126.3 0.1 1 157 . 28 VAL H H 9.23 0.05 1 158 . 28 VAL HA H 4.70 0.05 1 159 . 28 VAL HB H 2.04 0.05 1 160 . 28 VAL HG1 H 0.74 0.05 1 161 . 28 VAL HG2 H 0.74 0.05 1 162 . 28 VAL C C 174.4 0.1 1 163 . 28 VAL CA C 58.8 0.1 1 164 . 28 VAL CB C 33.5 0.1 1 165 . 28 VAL N N 122.4 0.1 1 166 . 29 LYS H H 8.53 0.05 1 167 . 29 LYS HA H 4.81 0.05 1 168 . 29 LYS HB2 H 1.87 0.05 2 169 . 29 LYS HB3 H 1.81 0.05 2 170 . 29 LYS HG2 H 1.46 0.05 2 171 . 29 LYS HG3 H 1.34 0.05 2 172 . 29 LYS HD2 H 1.65 0.05 1 173 . 29 LYS HD3 H 1.65 0.05 1 174 . 29 LYS HE2 H 2.93 0.05 1 175 . 29 LYS HE3 H 2.93 0.05 1 176 . 29 LYS C C 176.2 0.1 1 177 . 29 LYS CA C 55.3 0.1 1 178 . 29 LYS CB C 33.5 0.1 1 179 . 29 LYS CG C 25.1 0.1 1 180 . 29 LYS CD C 29.5 0.1 1 181 . 29 LYS CE C 42.5 0.1 1 182 . 29 LYS N N 121.1 0.1 1 183 . 30 VAL H H 8.89 0.05 1 184 . 30 VAL HA H 4.83 0.05 1 185 . 30 VAL HB H 1.70 0.05 1 186 . 30 VAL HG1 H 0.74 0.05 2 187 . 30 VAL HG2 H 0.66 0.05 2 188 . 30 VAL C C 173.7 0.1 1 189 . 30 VAL CA C 60.9 0.1 1 190 . 30 VAL CB C 33.6 0.1 1 191 . 30 VAL CG1 C 23.0 0.1 1 192 . 30 VAL CG2 C 20.8 0.1 1 193 . 30 VAL N N 127.2 0.1 1 194 . 31 ALA H H 8.87 0.05 1 195 . 31 ALA HA H 5.28 0.05 1 196 . 31 ALA HB H 1.34 0.05 1 197 . 31 ALA C C 176.2 0.1 1 198 . 31 ALA CA C 50.4 0.1 1 199 . 31 ALA CB C 21.9 0.1 1 200 . 31 ALA N N 129.3 0.1 1 201 . 32 GLY H H 8.99 0.05 1 202 . 32 GLY HA2 H 5.27 0.05 2 203 . 32 GLY HA3 H 3.15 0.05 2 204 . 32 GLY C C 171.6 0.1 1 205 . 32 GLY CA C 43.9 0.1 1 206 . 32 GLY N N 106.9 0.1 1 207 . 33 ALA H H 8.75 0.05 1 208 . 33 ALA HA H 4.95 0.05 1 209 . 33 ALA HB H 1.28 0.05 1 210 . 33 ALA C C 176.4 0.1 1 211 . 33 ALA CA C 51.1 0.1 1 212 . 33 ALA CB C 22.4 0.1 1 213 . 33 ALA N N 125.9 0.1 1 214 . 34 GLY H H 8.80 0.05 1 215 . 34 GLY HA2 H 5.02 0.05 2 216 . 34 GLY HA3 H 3.39 0.05 2 217 . 34 GLY C C 175.2 0.1 1 218 . 34 GLY CA C 46.6 0.1 1 219 . 34 GLY N N 108.0 0.1 1 220 . 35 LEU H H 8.84 0.05 1 221 . 35 LEU HA H 4.09 0.05 1 222 . 35 LEU HB2 H 1.27 0.05 2 223 . 35 LEU HB3 H 1.16 0.05 2 224 . 35 LEU HG H 0.07 0.05 1 225 . 35 LEU HD1 H 0.12 0.05 2 226 . 35 LEU HD2 H 0.07 0.05 2 227 . 35 LEU C C 175.1 0.1 1 228 . 35 LEU CA C 53.1 0.1 1 229 . 35 LEU CB C 40.7 0.1 1 230 . 35 LEU CG C 26.2 0.1 1 231 . 35 LEU CD1 C 20.8 0.1 1 232 . 35 LEU N N 118.3 0.1 1 233 . 36 GLN H H 8.02 0.05 1 234 . 36 GLN HA H 4.26 0.05 1 235 . 36 GLN HB2 H 2.12 0.05 2 236 . 36 GLN HB3 H 2.02 0.05 2 237 . 36 GLN HG2 H 2.37 0.05 1 238 . 36 GLN HG3 H 2.37 0.05 1 239 . 36 GLN HE21 H 7.57 0.05 2 240 . 36 GLN HE22 H 6.84 0.05 2 241 . 36 GLN C C 175.5 0.1 1 242 . 36 GLN CA C 55.7 0.1 1 243 . 36 GLN CB C 28.9 0.1 1 244 . 36 GLN CG C 34.9 0.1 1 245 . 36 GLN N N 118.8 0.1 1 246 . 36 GLN NE2 N 113.2 0.1 1 247 . 37 ALA H H 8.36 0.05 1 248 . 37 ALA HA H 4.03 0.05 1 249 . 37 ALA HB H 1.37 0.05 1 250 . 37 ALA C C 179.3 0.1 1 251 . 37 ALA CA C 53.8 0.1 1 252 . 37 ALA CB C 19.8 0.1 1 253 . 37 ALA N N 129.796 0.1 1 254 . 38 GLY H H 7.88 0.05 1 255 . 38 GLY HA2 H 4.18 0.05 2 256 . 38 GLY HA3 H 3.71 0.05 2 257 . 38 GLY C C 174.0 0.1 1 258 . 38 GLY CA C 46.0 0.1 1 259 . 38 GLY N N 110.5 0.1 1 260 . 39 THR H H 7.91 0.05 1 261 . 39 THR HA H 4.34 0.05 1 262 . 39 THR HB H 4.30 0.05 1 263 . 39 THR HG2 H 0.93 0.05 1 264 . 39 THR C C 172.0 0.1 1 265 . 39 THR CA C 63.5 0.1 1 266 . 39 THR CB C 70.0 0.1 1 267 . 39 THR CG2 C 22.5 0.1 1 268 . 39 THR N N 118.5 0.1 1 269 . 40 ALA H H 8.31 0.05 1 270 . 40 ALA HA H 4.93 0.05 1 271 . 40 ALA HB H 1.29 0.05 1 272 . 40 ALA C C 176.5 0.1 1 273 . 40 ALA CA C 51.5 0.1 1 274 . 40 ALA CB C 19.2 0.1 1 275 . 40 ALA N N 128.8 0.1 1 276 . 41 TYR H H 9.26 0.05 1 277 . 41 TYR HA H 4.53 0.05 1 278 . 41 TYR HB2 H 2.45 0.05 1 279 . 41 TYR HB3 H 2.45 0.05 1 280 . 41 TYR HD1 H 6.79 0.05 1 281 . 41 TYR HD2 H 6.79 0.05 1 282 . 41 TYR C C 175.1 0.1 1 283 . 41 TYR CA C 57.3 0.1 1 284 . 41 TYR CB C 41.5 0.1 1 285 . 41 TYR N N 120.0 0.1 1 286 . 42 ASP H H 8.99 0.05 1 287 . 42 ASP HA H 5.06 0.05 1 288 . 42 ASP HB2 H 2.45 0.05 2 289 . 42 ASP HB3 H 2.10 0.05 2 290 . 42 ASP C C 175.6 0.1 1 291 . 42 ASP CA C 54.2 0.1 1 292 . 42 ASP CB C 41.8 0.1 1 293 . 42 ASP N N 121.5 0.1 1 294 . 43 VAL H H 8.72 0.05 1 295 . 43 VAL HA H 4.81 0.05 1 296 . 43 VAL HB H 1.91 0.05 1 297 . 43 VAL HG1 H 0.75 0.05 2 298 . 43 VAL HG2 H 0.72 0.05 2 299 . 43 VAL C C 174.2 0.1 1 300 . 43 VAL CA C 60.5 0.1 1 301 . 43 VAL CB C 32.5 0.1 1 302 . 43 VAL CG1 C 21.9 0.1 1 303 . 43 VAL CG2 C 22.4 0.1 1 304 . 43 VAL N N 125.3 0.1 1 305 . 44 GLY H H 7.92 0.05 1 306 . 44 GLY HA2 H 4.49 0.05 2 307 . 44 GLY HA3 H 3.20 0.05 2 308 . 44 GLY C C 170.6 0.1 1 309 . 44 GLY CA C 46.0 0.1 1 310 . 44 GLY N N 109.2 0.1 1 311 . 45 GLN H H 9.37 0.05 1 312 . 45 GLN HA H 5.31 0.05 1 313 . 45 GLN HB2 H 1.98 0.05 2 314 . 45 GLN HB3 H 1.75 0.05 2 315 . 45 GLN HG2 H 2.42 0.05 2 316 . 45 GLN HG3 H 2.12 0.05 2 317 . 45 GLN HE21 H 9.46 0.05 2 318 . 45 GLN HE22 H 6.05 0.05 2 319 . 45 GLN C C 174.5 0.1 1 320 . 45 GLN CA C 53.4 0.1 1 321 . 45 GLN CB C 30.7 0.1 1 322 . 45 GLN CG C 33.8 0.1 1 323 . 45 GLN N N 122.8 0.1 1 324 . 45 GLN NE2 N 113.1 0.1 1 325 . 46 CYS H H 8.87 0.05 1 326 . 46 CYS HA H 5.61 0.05 1 327 . 46 CYS HB2 H 2.85 0.05 2 328 . 46 CYS HB3 H 2.63 0.05 2 329 . 46 CYS C C 171.9 0.1 1 330 . 46 CYS CA C 56.2 0.1 1 331 . 46 CYS CB C 53.3 0.1 1 332 . 46 CYS N N 122.8 0.1 1 333 . 47 ALA H H 9.36 0.05 1 334 . 47 ALA HA H 4.93 0.05 1 335 . 47 ALA HB H 1.30 0.05 1 336 . 47 ALA C C 175.9 0.1 1 337 . 47 ALA CA C 51.4 0.1 1 338 . 47 ALA CB C 24.6 0.1 1 339 . 47 ALA N N 122.1 0.1 1 340 . 48 TRP H H 8.33 0.05 1 341 . 48 TRP HA H 5.02 0.05 1 342 . 48 TRP HB2 H 3.16 0.05 1 343 . 48 TRP HB3 H 3.16 0.05 1 344 . 48 TRP HD1 H 7.20 0.05 1 345 . 48 TRP HE1 H 9.72 0.05 1 346 . 48 TRP HZ2 H 7.47 0.05 1 347 . 48 TRP C C 176.8 0.1 1 348 . 48 TRP CA C 56.4 0.1 1 349 . 48 TRP CB C 28.2 0.1 1 350 . 48 TRP N N 123.4 0.1 1 351 . 48 TRP NE1 N 128.6 0.1 1 352 . 49 VAL H H 8.26 0.05 1 353 . 49 VAL HA H 4.25 0.05 1 354 . 49 VAL HB H 1.49 0.05 1 355 . 49 VAL HG1 H 0.11 0.05 2 356 . 49 VAL HG2 H -0.49 0.05 2 357 . 49 VAL C C 175.4 0.1 1 358 . 49 VAL CA C 61.4 0.1 1 359 . 49 VAL CB C 32.5 0.1 1 360 . 49 VAL CG1 C 23.0 0.1 1 361 . 49 VAL CG2 C 17.5 0.1 1 362 . 49 VAL N N 119.3 0.1 1 363 . 50 ASP H H 8.36 0.05 1 364 . 50 ASP HA H 4.64 0.05 1 365 . 50 ASP HB2 H 2.85 0.05 2 366 . 50 ASP HB3 H 2.55 0.05 2 367 . 50 ASP C C 176.3 0.1 1 368 . 50 ASP CA C 53.2 0.1 1 369 . 50 ASP CB C 42.4 0.1 1 370 . 50 ASP N N 118.9 0.1 1 371 . 51 THR H H 8.81 0.05 1 372 . 51 THR HA H 4.18 0.05 1 373 . 51 THR HB H 3.94 0.05 1 374 . 51 THR HG2 H 1.23 0.05 1 375 . 51 THR C C 175.7 0.1 1 376 . 51 THR CA C 64.3 0.1 1 377 . 51 THR CB C 68.5 0.1 1 378 . 51 THR N N 114.1 0.1 1 379 . 52 GLY H H 8.85 0.05 1 380 . 52 GLY HA2 H 4.14 0.05 2 381 . 52 GLY HA3 H 4.71 0.05 2 382 . 52 GLY C C 174.1 0.1 1 383 . 52 GLY CA C 46.5 0.1 1 384 . 52 GLY N N 114.812 0.1 1 385 . 53 VAL H H 8.01 0.05 1 386 . 53 VAL HA H 4.34 0.05 1 387 . 53 VAL HB H 1.71 0.05 1 388 . 53 VAL HG1 H 0.86 0.05 2 389 . 53 VAL HG2 H 0.67 0.05 2 390 . 53 VAL C C 172.9 0.1 1 391 . 53 VAL CA C 62.3 0.1 1 392 . 53 VAL CB C 34.2 0.1 1 393 . 53 VAL CG1 C 20.8 0.1 1 394 . 53 VAL CG2 C 22.4 0.1 1 395 . 53 VAL N N 120.7 0.1 1 396 . 54 LEU H H 7.94 0.05 1 397 . 54 LEU HA H 4.48 0.05 1 398 . 54 LEU HB2 H 1.17 0.05 2 399 . 54 LEU HB3 H 0.70 0.05 2 400 . 54 LEU HG H 0.72 0.05 1 401 . 54 LEU HD1 H -0.10 0.05 2 402 . 54 LEU HD2 H -0.22 0.05 2 403 . 54 LEU C C 175.5 0.1 1 404 . 54 LEU CA C 53.3 0.1 1 405 . 54 LEU CB C 44.0 0.1 1 406 . 54 LEU CG C 26.8 0.1 1 407 . 54 LEU CD1 C 24.6 0.1 1 408 . 54 LEU CD2 C 23.5 0.1 1 409 . 54 LEU N N 127.9 0.1 1 410 . 55 ALA H H 8.74 0.05 1 411 . 55 ALA HA H 4.89 0.05 1 412 . 55 ALA HB H 0.90 0.05 1 413 . 55 ALA C C 177.6 0.1 1 414 . 55 ALA CA C 50.1 0.1 1 415 . 55 ALA CB C 21.8 0.1 1 416 . 55 ALA N N 125.7 0.1 1 417 . 56 CYS H H 9.26 0.05 1 418 . 56 CYS HA H 5.62 0.05 1 419 . 56 CYS HB2 H 3.39 0.05 2 420 . 56 CYS HB3 H 3.12 0.05 2 421 . 56 CYS C C 173.8 0.1 1 422 . 56 CYS CA C 56.9 0.1 1 423 . 56 CYS CB C 48.6 0.1 1 424 . 56 CYS N N 119.0 0.1 1 425 . 57 ASN H H 7.79 0.05 1 426 . 57 ASN HA H 5.47 0.05 1 427 . 57 ASN HB2 H 2.41 0.05 2 428 . 57 ASN HB3 H 1.28 0.05 2 429 . 57 ASN HD21 H 8.76 0.05 2 430 . 57 ASN HD22 H 7.28 0.05 2 431 . 57 ASN CA C 50.4 0.1 1 432 . 57 ASN CB C 38.1 0.1 1 433 . 57 ASN N N 115.7 0.1 1 434 . 57 ASN ND2 N 117.3 0.1 1 435 . 58 PRO HB2 H 1.65 0.05 2 436 . 58 PRO HB3 H 1.49 0.05 2 437 . 58 PRO HG2 H 1.65 0.05 2 438 . 58 PRO HG3 H 1.49 0.05 2 439 . 58 PRO HD2 H 4.28 0.05 2 440 . 58 PRO HD3 H 3.85 0.05 2 441 . 58 PRO C C 177.6 0.1 1 442 . 58 PRO CA C 63.6 0.1 1 443 . 58 PRO CB C 31.9 0.1 1 444 . 58 PRO CG C 28.426 0.1 1 445 . 58 PRO CD C 53.1 0.1 1 446 . 59 ALA H H 6.92 0.05 1 447 . 59 ALA HA H 4.02 0.05 1 448 . 59 ALA HB H 1.37 0.05 1 449 . 59 ALA C C 178.0 0.1 1 450 . 59 ALA CA C 54.8 0.1 1 451 . 59 ALA CB C 19.3 0.1 1 452 . 59 ALA N N 118.7 0.1 1 453 . 60 ASP H H 6.47 0.05 1 454 . 60 ASP HA H 5.15 0.05 1 455 . 60 ASP HB2 H 3.26 0.05 2 456 . 60 ASP HB3 H 2.32 0.05 2 457 . 60 ASP C C 174.3 0.1 1 458 . 60 ASP CA C 53.8 0.1 1 459 . 60 ASP CB C 43.2 0.1 1 460 . 60 ASP N N 110.9 0.1 1 461 . 61 PHE H H 7.20 0.05 1 462 . 61 PHE HA H 5.14 0.05 1 463 . 61 PHE HB2 H 3.24 0.05 1 464 . 61 PHE HB3 H 3.24 0.05 1 465 . 61 PHE HD1 H 7.39 0.05 1 466 . 61 PHE HD2 H 7.39 0.05 1 467 . 61 PHE C C 177.7 0.1 1 468 . 61 PHE CA C 56.6 0.1 1 469 . 61 PHE CB C 38.9 0.1 1 470 . 61 PHE N N 117.6 0.1 1 471 . 62 SER H H 8.81 0.05 1 472 . 62 SER HA H 4.95 0.05 1 473 . 62 SER HB2 H 3.92 0.05 2 474 . 62 SER HB3 H 3.74 0.05 2 475 . 62 SER C C 174.0 0.1 1 476 . 62 SER CA C 55.8 0.1 1 477 . 62 SER CB C 65.2 0.1 1 478 . 62 SER N N 114.8 0.1 1 479 . 63 SER H H 8.54 0.05 1 480 . 63 SER HA H 5.57 0.05 1 481 . 63 SER HB2 H 3.83 0.05 1 482 . 63 SER HB3 H 3.83 0.05 1 483 . 63 SER C C 174.0 0.1 1 484 . 63 SER CA C 57.6 0.1 1 485 . 63 SER CB C 65.0 0.1 1 486 . 63 SER N N 118.9 0.1 1 487 . 64 VAL H H 9.12 0.05 1 488 . 64 VAL HA H 4.81 0.05 1 489 . 64 VAL HB H 2.05 0.05 1 490 . 64 VAL HG1 H 0.80 0.05 2 491 . 64 VAL HG2 H 0.76 0.05 2 492 . 64 VAL C C 173.5 0.1 1 493 . 64 VAL CA C 59.5 0.1 1 494 . 64 VAL CB C 35.6 0.1 1 495 . 64 VAL CG1 C 20.8 0.1 1 496 . 64 VAL CG2 C 20.2 0.1 1 497 . 64 VAL N N 120.6 0.1 1 498 . 65 THR H H 8.59 0.05 1 499 . 65 THR HA H 4.96 0.05 1 500 . 65 THR HB H 3.90 0.05 1 501 . 65 THR HG2 H 1.05 0.05 1 502 . 65 THR C C 174.5 0.1 1 503 . 65 THR CA C 61.8 0.1 1 504 . 65 THR CB C 70.1 0.1 1 505 . 65 THR CG2 C 21.9 0.1 1 506 . 65 THR N N 120.8 0.1 1 507 . 66 ALA H H 8.51 0.05 1 508 . 66 ALA HA H 4.29 0.05 1 509 . 66 ALA HB H 1.46 0.05 1 510 . 66 ALA C C 177.8 0.1 1 511 . 66 ALA CA C 52.5 0.1 1 512 . 66 ALA CB C 19.7 0.1 1 513 . 66 ALA N N 129.4 0.1 1 514 . 67 ASP H H 8.90 0.05 1 515 . 67 ASP HA H 4.58 0.05 1 516 . 67 ASP HB2 H 3.41 0.05 2 517 . 67 ASP HB3 H 2.94 0.05 2 518 . 67 ASP C C 177.1 0.1 1 519 . 67 ASP CA C 52.9 0.1 1 520 . 67 ASP CB C 41.2 0.1 1 521 . 67 ASP N N 123.6 0.1 1 522 . 68 ALA H H 8.21 0.05 1 523 . 68 ALA HA H 4.15 0.05 1 524 . 68 ALA HB H 1.45 0.05 1 525 . 68 ALA C C 178.5 0.1 1 526 . 68 ALA CA C 54.7 0.1 1 527 . 68 ALA CB C 18.6 0.1 1 528 . 68 ALA N N 118.0 0.1 1 529 . 69 ASN H H 8.25 0.05 1 530 . 69 ASN HA H 4.91 0.05 1 531 . 69 ASN HB2 H 3.03 0.05 2 532 . 69 ASN HB3 H 2.86 0.05 2 533 . 69 ASN HD21 H 7.78 0.05 2 534 . 69 ASN HD22 H 6.88 0.05 2 535 . 69 ASN C C 176.1 0.1 1 536 . 69 ASN CA C 52.6 0.1 1 537 . 69 ASN CB C 39.7 0.1 1 538 . 69 ASN N N 113.8 0.1 1 539 . 69 ASN ND2 N 114.3 0.1 1 540 . 70 GLY H H 8.54 0.05 1 541 . 70 GLY HA2 H 4.18 0.05 2 542 . 70 GLY HA3 H 3.23 0.05 2 543 . 70 GLY C C 172.8 0.1 1 544 . 70 GLY CA C 46.7 0.1 1 545 . 70 GLY N N 110.0 0.1 1 546 . 71 SER H H 8.34 0.05 1 547 . 71 SER HA H 5.31 0.05 1 548 . 71 SER HB2 H 3.94 0.05 1 549 . 71 SER HB3 H 3.94 0.05 1 550 . 71 SER C C 173.7 0.1 1 551 . 71 SER CA C 57.0 0.1 1 552 . 71 SER CB C 65.5 0.1 1 553 . 71 SER N N 115.1 0.1 1 554 . 72 ALA H H 8.14 0.05 1 555 . 72 ALA HA H 4.70 0.05 1 556 . 72 ALA HB H 1.03 0.05 1 557 . 72 ALA C C 175.9 0.1 1 558 . 72 ALA CA C 51.8 0.1 1 559 . 72 ALA CB C 23.4 0.1 1 560 . 72 ALA N N 122.7 0.1 1 561 . 73 SER H H 8.45 0.05 1 562 . 73 SER HA H 5.45 0.05 1 563 . 73 SER HB2 H 4.70 0.05 2 564 . 73 SER HB3 H 3.86 0.05 2 565 . 73 SER C C 172.8 0.1 1 566 . 73 SER CA C 57.5 0.1 1 567 . 73 SER CB C 65.3 0.1 1 568 . 73 SER N N 113.9 0.1 1 569 . 74 THR H H 8.96 0.05 1 570 . 74 THR HA H 4.74 0.05 1 571 . 74 THR HB H 4.18 0.05 1 572 . 74 THR HG2 H 0.94 0.05 1 573 . 74 THR C C 172.1 0.1 1 574 . 74 THR CA C 60.1 0.1 1 575 . 74 THR CB C 68.5 0.1 1 576 . 74 THR CG2 C 21.9 0.1 1 577 . 74 THR N N 117.1 0.1 1 578 . 75 SER H H 8.38 0.05 1 579 . 75 SER HA H 5.57 0.05 1 580 . 75 SER HB2 H 3.77 0.05 1 581 . 75 SER HB3 H 3.77 0.05 1 582 . 75 SER C C 172.4 0.1 1 583 . 75 SER CA C 57.6 0.1 1 584 . 75 SER CB C 65.2 0.1 1 585 . 75 SER N N 118.8 0.1 1 586 . 76 LEU H H 8.89 0.05 1 587 . 76 LEU HA H 4.70 0.05 1 588 . 76 LEU HB2 H 1.43 0.05 2 589 . 76 LEU HB3 H 1.14 0.05 2 590 . 76 LEU HG H 1.14 0.05 1 591 . 76 LEU HD1 H 1.00 0.05 2 592 . 76 LEU HD2 H 0.62 0.05 2 593 . 76 LEU C C 174.6 0.1 1 594 . 76 LEU CA C 54.2 0.1 1 595 . 76 LEU CB C 47.5 0.1 1 596 . 76 LEU CG C 25.7 0.1 1 597 . 76 LEU CD1 C 25.7 0.1 1 598 . 76 LEU CD2 C 28.4 0.1 1 599 . 76 LEU N N 124.3 0.1 1 600 . 77 THR H H 9.10 0.05 1 601 . 77 THR HA H 4.67 0.05 1 602 . 77 THR HB H 4.00 0.05 1 603 . 77 THR HG2 H 1.12 0.05 1 604 . 77 THR C C 174.2 0.1 1 605 . 77 THR CA C 63.2 0.1 1 606 . 77 THR CB C 69.0 0.1 1 607 . 77 THR N N 125.3 0.1 1 608 . 78 VAL H H 8.75 0.05 1 609 . 78 VAL HA H 4.48 0.05 1 610 . 78 VAL HB H 2.06 0.05 1 611 . 78 VAL HG1 H 1.10 0.05 2 612 . 78 VAL HG2 H 0.74 0.05 2 613 . 78 VAL C C 174.8 0.1 1 614 . 78 VAL CA C 60.0 0.1 1 615 . 78 VAL CB C 34.5 0.1 1 616 . 78 VAL CG1 C 19.7 0.1 1 617 . 78 VAL CG2 C 23.0 0.1 1 618 . 78 VAL N N 122.4 0.1 1 619 . 79 ARG H H 8.68 0.05 1 620 . 79 ARG HA H 5.08 0.05 1 621 . 79 ARG HB2 H 2.26 0.05 2 622 . 79 ARG HB3 H 1.60 0.05 2 623 . 79 ARG HG2 H 1.93 0.05 2 624 . 79 ARG HG3 H 1.47 0.05 2 625 . 79 ARG HD2 H 3.23 0.05 2 626 . 79 ARG HD3 H 3.10 0.05 2 627 . 79 ARG HE H 8.01 0.05 1 628 . 79 ARG C C 175.7 0.1 1 629 . 79 ARG CA C 51.8 0.1 1 630 . 79 ARG CB C 32.8 0.1 1 631 . 79 ARG CG C 26.8 0.1 1 632 . 79 ARG CD C 43.6 0.1 1 633 . 79 ARG N N 117.7 0.1 1 634 . 79 ARG NE N 122.5 0.1 1 635 . 80 ARG H H 9.42 0.05 1 636 . 80 ARG C C 173.9 0.1 1 637 . 80 ARG CA C 58.6 0.1 1 638 . 80 ARG CB C 31.2 0.1 1 639 . 80 ARG N N 126.3 0.1 1 640 . 81 SER H H 7.46 0.05 1 641 . 81 SER HA H 5.39 0.05 1 642 . 81 SER HB2 H 3.56 0.05 1 643 . 81 SER HB3 H 3.56 0.05 1 644 . 81 SER C C 172.8 0.1 1 645 . 81 SER CA C 55.8 0.1 1 646 . 81 SER CB C 65.9 0.1 1 647 . 81 SER N N 108.4 0.1 1 648 . 82 PHE H H 8.42 0.05 1 649 . 82 PHE HA H 5.02 0.05 1 650 . 82 PHE HB2 H 3.14 0.05 1 651 . 82 PHE HB3 H 3.14 0.05 1 652 . 82 PHE HD1 H 6.80 0.05 1 653 . 82 PHE HD2 H 6.80 0.05 1 654 . 82 PHE C C 172.5 0.1 1 655 . 82 PHE CA C 56.0 0.1 1 656 . 82 PHE CB C 40.7 0.1 1 657 . 82 PHE N N 116.6 0.1 1 658 . 83 GLU H H 8.91 0.05 1 659 . 83 GLU HA H 4.34 0.05 1 660 . 83 GLU HB2 H 2.13 0.05 2 661 . 83 GLU HB3 H 2.02 0.05 2 662 . 83 GLU HG2 H 2.38 0.05 2 663 . 83 GLU HG3 H 2.11 0.05 2 664 . 83 GLU C C 175.1 0.1 1 665 . 83 GLU CA C 56.3 0.1 1 666 . 83 GLU CB C 29.5 0.1 1 667 . 83 GLU CG C 34.9 0.1 1 668 . 83 GLU N N 121.7 0.1 1 669 . 84 GLY H H 9.20 0.05 1 670 . 84 GLY HA2 H 4.50 0.05 2 671 . 84 GLY HA3 H 3.20 0.05 2 672 . 84 GLY C C 172.9 0.1 1 673 . 84 GLY CA C 46.1 0.1 1 674 . 84 GLY N N 115.8 0.1 1 675 . 85 PHE H H 9.50 0.05 1 676 . 85 PHE HA H 5.34 0.05 1 677 . 85 PHE HB2 H 2.97 0.05 2 678 . 85 PHE HB3 H 2.71 0.05 2 679 . 85 PHE HD1 H 7.32 0.05 1 680 . 85 PHE HD2 H 7.32 0.05 1 681 . 85 PHE HE1 H 7.32 0.05 1 682 . 85 PHE HE2 H 7.32 0.05 1 683 . 85 PHE C C 176.6 0.1 1 684 . 85 PHE CA C 57.4 0.1 1 685 . 85 PHE CB C 43.2 0.1 1 686 . 85 PHE N N 123.8 0.1 1 687 . 86 LEU H H 9.46 0.05 1 688 . 86 LEU HA H 4.89 0.05 1 689 . 86 LEU HB2 H 2.19 0.05 2 690 . 86 LEU HB3 H 1.92 0.05 2 691 . 86 LEU HG H 1.82 0.05 1 692 . 86 LEU HD1 H 1.09 0.05 2 693 . 86 LEU HD2 H 0.82 0.05 2 694 . 86 LEU C C 179.5 0.1 1 695 . 86 LEU CA C 54.3 0.1 1 696 . 86 LEU CB C 42.0 0.1 1 697 . 86 LEU CG C 28.4 0.1 1 698 . 86 LEU CD1 C 25.7 0.1 1 699 . 86 LEU CD2 C 23.0 0.1 1 700 . 86 LEU N N 123.0 0.1 1 701 . 87 PHE H H 9.19 0.05 1 702 . 87 PHE HA H 4.31 0.05 1 703 . 87 PHE HB2 H 2.18 0.05 2 704 . 87 PHE HB3 H 1.91 0.05 2 705 . 87 PHE HD1 H 7.49 0.05 1 706 . 87 PHE HD2 H 7.49 0.05 1 707 . 87 PHE HE1 H 7.34 0.05 1 708 . 87 PHE HE2 H 7.34 0.05 1 709 . 87 PHE C C 176.0 0.1 1 710 . 87 PHE CA C 60.8 0.1 1 711 . 87 PHE CB C 38.6 0.1 1 712 . 87 PHE N N 121.8 0.1 1 713 . 88 ASP H H 7.45 0.05 1 714 . 88 ASP HA H 4.38 0.05 1 715 . 88 ASP HB2 H 3.03 0.05 2 716 . 88 ASP HB3 H 2.31 0.05 2 717 . 88 ASP C C 177.0 0.1 1 718 . 88 ASP CA C 53.1 0.1 1 719 . 88 ASP CB C 39.9 0.1 1 720 . 88 ASP N N 116.3 0.1 1 721 . 89 GLY H H 8.25 0.05 1 722 . 89 GLY HA2 H 4.41 0.05 2 723 . 89 GLY HA3 H 3.72 0.05 2 724 . 89 GLY C C 174.8 0.1 1 725 . 89 GLY CA C 45.0 0.1 1 726 . 89 GLY N N 108.1 0.1 1 727 . 90 THR H H 8.08 0.05 1 728 . 90 THR HA H 4.15 0.05 1 729 . 90 THR HB H 3.97 0.05 1 730 . 90 THR HG2 H 1.25 0.05 1 731 . 90 THR C C 174.0 0.1 1 732 . 90 THR CA C 63.9 0.1 1 733 . 90 THR CB C 69.7 0.1 1 734 . 90 THR CG2 C 20.6 0.1 1 735 . 90 THR N N 117.1 0.1 1 736 . 91 ARG H H 8.85 0.05 1 737 . 91 ARG HA H 4.71 0.05 1 738 . 91 ARG HB2 H 3.22 0.05 2 739 . 91 ARG HB3 H 2.61 0.05 2 740 . 91 ARG C C 175.3 0.1 1 741 . 91 ARG CA C 57.1 0.1 1 742 . 91 ARG CB C 30.6 0.1 1 743 . 91 ARG N N 127.2 0.1 1 744 . 92 TRP H H 9.04 0.05 1 745 . 92 TRP HA H 4.39 0.05 1 746 . 92 TRP HB2 H 2.90 0.05 2 747 . 92 TRP HB3 H 2.78 0.05 2 748 . 92 TRP HD1 H 6.96 0.05 1 749 . 92 TRP HE1 H 10.30 0.05 1 750 . 92 TRP HZ2 H 7.47 0.05 1 751 . 92 TRP C C 175.5 0.1 1 752 . 92 TRP CA C 59.9 0.1 1 753 . 92 TRP CB C 30.6 0.1 1 754 . 92 TRP N N 129.3 0.1 1 755 . 92 TRP NE1 N 130.7 0.1 1 756 . 93 GLY H H 7.21 0.05 1 757 . 93 GLY HA2 H 3.92 0.05 2 758 . 93 GLY HA3 H 3.56 0.05 2 759 . 93 GLY C C 172.4 0.1 1 760 . 93 GLY CA C 43.6 0.1 1 761 . 93 GLY N N 102.8 0.1 1 762 . 94 THR H H 8.47 0.05 1 763 . 94 THR HA H 4.27 0.05 1 764 . 94 THR HB H 3.79 0.05 1 765 . 94 THR HG2 H 0.96 0.05 1 766 . 94 THR C C 173.8 0.1 1 767 . 94 THR CA C 64.3 0.1 1 768 . 94 THR CB C 69.0 0.1 1 769 . 94 THR CG2 C 21.3 0.1 1 770 . 94 THR N N 119.2 0.1 1 771 . 95 VAL H H 9.06 0.05 1 772 . 95 VAL HA H 3.76 0.05 1 773 . 95 VAL HB H 0.24 0.05 1 774 . 95 VAL HG1 H 0.50 0.05 2 775 . 95 VAL HG2 H 0.24 0.05 2 776 . 95 VAL C C 173.0 0.1 1 777 . 95 VAL CA C 61.6 0.1 1 778 . 95 VAL CB C 32.5 0.1 1 779 . 95 VAL CG1 C 21.9 0.1 1 780 . 95 VAL CG2 C 22.4 0.1 1 781 . 95 VAL N N 129.8 0.1 1 782 . 96 ASP H H 8.33 0.05 1 783 . 96 ASP HA H 4.84 0.05 1 784 . 96 ASP HB2 H 3.01 0.05 2 785 . 96 ASP HB3 H 2.35 0.05 2 786 . 96 ASP C C 177.4 0.1 1 787 . 96 ASP CA C 52.1 0.1 1 788 . 96 ASP CB C 42.3 0.1 1 789 . 96 ASP N N 125.5 0.1 1 790 . 97 CYS H H 9.21 0.05 1 791 . 97 CYS HA H 4.96 0.05 1 792 . 97 CYS HB2 H 3.85 0.05 2 793 . 97 CYS HB3 H 2.75 0.05 2 794 . 97 CYS C C 175.8 0.1 1 795 . 97 CYS CA C 55.9 0.1 1 796 . 97 CYS CB C 39.2 0.1 1 797 . 97 CYS N N 122.1 0.1 1 798 . 98 THR H H 9.24 0.05 1 799 . 98 THR HA H 4.53 0.05 1 800 . 98 THR HB H 4.30 0.05 1 801 . 98 THR HG2 H 1.25 0.05 1 802 . 98 THR C C 175.6 0.1 1 803 . 98 THR CA C 64.8 0.1 1 804 . 98 THR CB C 68.9 0.1 1 805 . 98 THR N N 114.2 0.1 1 806 . 99 THR H H 7.52 0.05 1 807 . 99 THR HA H 4.58 0.05 1 808 . 99 THR HB H 4.33 0.05 1 809 . 99 THR HG2 H 1.19 0.05 1 810 . 99 THR C C 174.0 0.1 1 811 . 99 THR CA C 62.3 0.1 1 812 . 99 THR CB C 70.2 0.1 1 813 . 99 THR N N 111.8 0.1 1 814 . 100 ALA H H 8.40 0.05 1 815 . 100 ALA HA H 4.60 0.05 1 816 . 100 ALA HB H 1.34 0.05 1 817 . 100 ALA C C 175.5 0.1 1 818 . 100 ALA CA C 51.2 0.1 1 819 . 100 ALA CB C 20.6 0.1 1 820 . 100 ALA N N 126.5 0.1 1 821 . 101 ALA H H 8.30 0.05 1 822 . 101 ALA HA H 4.75 0.05 1 823 . 101 ALA HB H 1.57 0.05 1 824 . 101 ALA C C 177.1 0.1 1 825 . 101 ALA CA C 51.5 0.1 1 826 . 101 ALA CB C 18.0 0.1 1 827 . 101 ALA N N 122.7 0.1 1 828 . 102 CYS H H 9.27 0.05 1 829 . 102 CYS HA H 5.31 0.05 1 830 . 102 CYS HB2 H 3.97 0.05 2 831 . 102 CYS HB3 H 3.27 0.05 2 832 . 102 CYS C C 173.5 0.1 1 833 . 102 CYS CA C 54.4 0.1 1 834 . 102 CYS CB C 43.3 0.1 1 835 . 102 CYS N N 121.9 0.1 1 836 . 103 GLN H H 9.41 0.05 1 837 . 103 GLN HA H 5.51 0.05 1 838 . 103 GLN HB2 H 1.95 0.05 2 839 . 103 GLN HB3 H 1.88 0.05 2 840 . 103 GLN HG2 H 2.10 0.05 2 841 . 103 GLN HG3 H 1.46 0.05 2 842 . 103 GLN C C 174.2 0.1 1 843 . 103 GLN CA C 54.2 0.1 1 844 . 103 GLN CB C 33.1 0.1 1 845 . 103 GLN CG C 33.8 0.1 1 846 . 103 GLN N N 116.7 0.1 1 847 . 104 VAL H H 8.85 0.05 1 848 . 104 VAL HA H 4.83 0.05 1 849 . 104 VAL HB H 1.69 0.05 1 850 . 104 VAL HG1 H 0.75 0.05 2 851 . 104 VAL HG2 H 0.66 0.05 2 852 . 104 VAL C C 174.0 0.1 1 853 . 104 VAL CA C 60.7 0.1 1 854 . 104 VAL CB C 34.6 0.1 1 855 . 104 VAL CG1 C 23.0 0.1 1 856 . 104 VAL CG2 C 20.8 0.1 1 857 . 104 VAL N N 120.9 0.1 1 858 . 105 GLY H H 8.23 0.05 1 859 . 105 GLY HA2 H 4.28 0.05 2 860 . 105 GLY HA3 H 3.80 0.05 2 861 . 105 GLY C C 171.0 0.1 1 862 . 105 GLY CA C 44.6 0.1 1 863 . 105 GLY N N 112.3 0.1 1 864 . 106 LEU H H 7.85 0.05 1 865 . 106 LEU HA H 5.43 0.05 1 866 . 106 LEU HB2 H 1.36 0.05 2 867 . 106 LEU HB3 H 1.11 0.05 2 868 . 106 LEU HG H 1.43 0.05 1 869 . 106 LEU HD1 H 0.52 0.05 2 870 . 106 LEU HD2 H 0.35 0.05 2 871 . 106 LEU C C 176.3 0.1 1 872 . 106 LEU CA C 54.6 0.1 1 873 . 106 LEU CB C 45.4 0.1 1 874 . 106 LEU CG C 28.9 0.1 1 875 . 106 LEU CD1 C 26.8 0.1 1 876 . 106 LEU CD2 C 27.3 0.1 1 877 . 106 LEU N N 117.8 0.1 1 878 . 107 SER H H 8.67 0.05 1 879 . 107 SER HA H 5.16 0.05 1 880 . 107 SER HB2 H 3.67 0.05 2 881 . 107 SER HB3 H 3.56 0.05 2 882 . 107 SER C C 173.6 0.1 1 883 . 107 SER CA C 57.2 0.1 1 884 . 107 SER CB C 65.9 0.1 1 885 . 107 SER N N 114.1 0.1 1 886 . 108 ASP H H 9.10 0.05 1 887 . 108 ASP HA H 4.71 0.05 1 888 . 108 ASP HB2 H 2.89 0.05 2 889 . 108 ASP HB3 H 2.18 0.05 2 890 . 108 ASP C C 178.4 0.1 1 891 . 108 ASP CA C 52.6 0.1 1 892 . 108 ASP CB C 41.2 0.1 1 893 . 108 ASP N N 126.1 0.1 1 894 . 109 ALA H H 8.51 0.05 1 895 . 109 ALA HA H 4.12 0.05 1 896 . 109 ALA HB H 1.42 0.05 1 897 . 109 ALA C C 178.3 0.1 1 898 . 109 ALA CA C 54.8 0.1 1 899 . 109 ALA CB C 18.6 0.1 1 900 . 109 ALA N N 120.5 0.1 1 901 . 110 ALA H H 7.96 0.05 1 902 . 110 ALA HA H 4.48 0.05 1 903 . 110 ALA HB H 1.43 0.05 1 904 . 110 ALA C C 177.5 0.1 1 905 . 110 ALA CA C 51.5 0.1 1 906 . 110 ALA CB C 19.0 0.1 1 907 . 110 ALA N N 119.7 0.1 1 908 . 111 GLY H H 8.15 0.05 1 909 . 111 GLY HA2 H 4.08 0.05 2 910 . 111 GLY HA3 H 3.62 0.05 2 911 . 111 GLY C C 174.5 0.1 1 912 . 111 GLY CA C 45.4 0.1 1 913 . 111 GLY N N 107.9 0.1 1 914 . 112 ASN H H 8.78 0.05 1 915 . 112 ASN HA H 5.03 0.05 1 916 . 112 ASN HB2 H 3.12 0.05 2 917 . 112 ASN HB3 H 2.76 0.05 2 918 . 112 ASN HD21 H 8.18 0.05 2 919 . 112 ASN HD22 H 6.95 0.05 2 920 . 112 ASN C C 174.4 0.1 1 921 . 112 ASN CA C 52.8 0.1 1 922 . 112 ASN CB C 40.0 0.1 1 923 . 112 ASN N N 120.5 0.1 1 924 . 112 ASN ND2 N 116.6 0.1 1 925 . 113 GLY H H 8.03 0.05 1 926 . 113 GLY HA2 H 4.79 0.05 2 927 . 113 GLY HA3 H 3.92 0.05 2 928 . 113 GLY CA C 45.2 0.1 1 929 . 113 GLY N N 106.3 0.1 1 930 . 114 PRO C C 176.1 0.1 1 931 . 114 PRO CA C 61.8 0.1 1 932 . 114 PRO CB C 31.9 0.1 1 933 . 115 GLU H H 8.64 0.05 1 934 . 115 GLU HA H 4.20 0.05 1 935 . 115 GLU HB2 H 2.15 0.05 2 936 . 115 GLU HB3 H 2.02 0.05 2 937 . 115 GLU HG2 H 2.54 0.05 1 938 . 115 GLU HG3 H 2.54 0.05 1 939 . 115 GLU C C 177.6 0.1 1 940 . 115 GLU CA C 57.5 0.1 1 941 . 115 GLU CB C 30.1 0.1 1 942 . 115 GLU CG C 37.1 0.1 1 943 . 115 GLU N N 122.0 0.1 1 944 . 116 GLY H H 8.62 0.05 1 945 . 116 GLY HA2 H 4.11 0.05 2 946 . 116 GLY HA3 H 3.49 0.05 2 947 . 116 GLY C C 172.9 0.1 1 948 . 116 GLY CA C 44.9 0.1 1 949 . 116 GLY N N 110.2 0.1 1 950 . 117 VAL H H 8.75 0.05 1 951 . 117 VAL HA H 4.19 0.05 1 952 . 117 VAL HB H 1.92 0.05 1 953 . 117 VAL HG1 H 1.05 0.05 2 954 . 117 VAL HG2 H 0.90 0.05 2 955 . 117 VAL C C 175.4 0.1 1 956 . 117 VAL CA C 61.6 0.1 1 957 . 117 VAL CB C 34.0 0.1 1 958 . 117 VAL CG1 C 21.9 0.1 1 959 . 117 VAL CG2 C 21.9 0.1 1 960 . 117 VAL N N 122.7 0.1 1 961 . 118 ALA H H 8.52 0.05 1 962 . 118 ALA HA H 4.50 0.05 1 963 . 118 ALA HB H 1.53 0.05 1 964 . 118 ALA C C 177.4 0.1 1 965 . 118 ALA CA C 53.4 0.1 1 966 . 118 ALA CB C 19.2 0.1 1 967 . 118 ALA N N 130.4 0.1 1 968 . 119 ILE H H 7.78 0.05 1 969 . 119 ILE HA H 5.46 0.05 1 970 . 119 ILE HB H 1.63 0.05 1 971 . 119 ILE HG12 H 1.44 0.05 2 972 . 119 ILE HG13 H 0.77 0.05 2 973 . 119 ILE HG2 H 0.84 0.05 1 974 . 119 ILE HD1 H 0.77 0.05 1 975 . 119 ILE C C 175.2 0.1 1 976 . 119 ILE CA C 58.7 0.1 1 977 . 119 ILE CB C 41.6 0.1 1 978 . 119 ILE CG1 C 26.551 0.1 1 979 . 119 ILE CG2 C 19.051 0.1 1 980 . 119 ILE CD1 C 14.8 0.1 1 981 . 119 ILE N N 112.4 0.1 1 982 . 120 SER H H 8.04 0.05 1 983 . 120 SER HA H 5.09 0.05 1 984 . 120 SER HB2 H 3.92 0.05 1 985 . 120 SER HB3 H 3.92 0.05 1 986 . 120 SER C C 172.5 0.1 1 987 . 120 SER CA C 57.0 0.1 1 988 . 120 SER CB C 65.9 0.1 1 989 . 120 SER N N 113.9 0.1 1 990 . 121 PHE H H 9.05 0.05 1 991 . 121 PHE HA H 4.71 0.05 1 992 . 121 PHE HB2 H 3.21 0.05 2 993 . 121 PHE HB3 H 2.61 0.05 2 994 . 121 PHE HD1 H 6.95 0.05 1 995 . 121 PHE HD2 H 6.95 0.05 1 996 . 121 PHE C C 175.8 0.1 1 997 . 121 PHE CA C 57.1 0.1 1 998 . 121 PHE CB C 41.5 0.1 1 999 . 121 PHE N N 121.4 0.1 1 1000 . 122 ASN H H 8.40 0.05 1 1001 . 122 ASN HA H 4.53 0.05 1 1002 . 122 ASN HB2 H 2.71 0.05 1 1003 . 122 ASN HB3 H 2.71 0.05 1 1004 . 122 ASN HD21 H 7.34 0.05 2 1005 . 122 ASN HD22 H 6.70 0.05 2 1006 . 122 ASN CA C 55.0 0.1 1 1007 . 122 ASN CB C 39.8 0.1 1 1008 . 122 ASN N N 124.4 0.1 1 1009 . 122 ASN ND2 N 112.1 0.1 1 stop_ save_