data_6292 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N and 13C sidechain and backbone assignments of the alkaline proteinase inhibitor APRin from Pseudomonas aeruginosa ; _BMRB_accession_number 6292 _BMRB_flat_file_name bmr6292.str _Entry_type original _Submission_date 2004-08-20 _Accession_date 2004-08-23 _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 Arumugam Sengodagounder . . 2 Gray Robert D. . 3 Lane Andrew N. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 501 "13C chemical shifts" 410 "15N chemical shifts" 100 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-01 update BMRB 'update entry citation' 2008-02-27 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: 1H, 15N and 13C assignments of the alkaline proteinase inhibitor APRin from Pseudomonas aeruginosa ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15803404 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Arumugam Sengodagounder . . 2 Gray Robert D. . 3 Lane Andrew N. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 31 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 265 _Page_last 266 _Year 2005 _Details . save_ ################################## # Molecular system description # ################################## save_system_APRin _Saveframe_category molecular_system _Mol_system_name 'Alkaline protease inhibitor' _Abbreviation_common APRin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label APRin $APRin stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function 'protease inhibitor' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_APRin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Alkaline protease inhibitor' _Abbreviation_common APRin _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 106 _Mol_residue_sequence ; SSLILLSASDLAGQWTLQQD EAPAICHLELRDSEVAEASG YDLGGDTACLTRWLPSEPRA WRPTPAGIALLERGGLTLML LGRQGEGDYRVQKGDGGQLV LRRATP ; loop_ _Residue_seq_code _Residue_label 1 SER 2 SER 3 LEU 4 ILE 5 LEU 6 LEU 7 SER 8 ALA 9 SER 10 ASP 11 LEU 12 ALA 13 GLY 14 GLN 15 TRP 16 THR 17 LEU 18 GLN 19 GLN 20 ASP 21 GLU 22 ALA 23 PRO 24 ALA 25 ILE 26 CYS 27 HIS 28 LEU 29 GLU 30 LEU 31 ARG 32 ASP 33 SER 34 GLU 35 VAL 36 ALA 37 GLU 38 ALA 39 SER 40 GLY 41 TYR 42 ASP 43 LEU 44 GLY 45 GLY 46 ASP 47 THR 48 ALA 49 CYS 50 LEU 51 THR 52 ARG 53 TRP 54 LEU 55 PRO 56 SER 57 GLU 58 PRO 59 ARG 60 ALA 61 TRP 62 ARG 63 PRO 64 THR 65 PRO 66 ALA 67 GLY 68 ILE 69 ALA 70 LEU 71 LEU 72 GLU 73 ARG 74 GLY 75 GLY 76 LEU 77 THR 78 LEU 79 MET 80 LEU 81 LEU 82 GLY 83 ARG 84 GLN 85 GLY 86 GLU 87 GLY 88 ASP 89 TYR 90 ARG 91 VAL 92 GLN 93 LYS 94 GLY 95 ASP 96 GLY 97 GLY 98 GLN 99 LEU 100 VAL 101 LEU 102 ARG 103 ARG 104 ALA 105 THR 106 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 PDB 1JIW "Crystal Structure Of The Apr-Aprin Complex" 100.00 106 100.00 100.00 6.57e-67 PDB 2RN4 "Solution Structure Of The Alkaline Proteinase Inhibitor Aprin From Pseudomonas Aeruginosa" 100.00 106 100.00 100.00 6.57e-67 DBJ BAK88991 "alkaline proteinase inhibitor [Pseudomonas aeruginosa NCGM2.S1]" 100.00 108 100.00 100.00 4.37e-67 DBJ BAP20448 "alkaline proteinase inhibitor [Pseudomonas aeruginosa]" 100.00 108 100.00 100.00 4.37e-67 DBJ BAP52029 "alkaline proteinase inhibitor [Pseudomonas aeruginosa]" 100.00 108 100.00 100.00 4.37e-67 DBJ GAA16794 "alkaline proteinase inhibitor AprI [Pseudomonas aeruginosa NCMG1179]" 100.00 108 100.00 100.00 4.37e-67 DBJ GAJ52350 "alkaline proteinase inhibitor precursor [Pseudomonas aeruginosa RB]" 100.00 108 100.00 100.00 4.37e-67 EMBL CAA45859 "Inhibitor [Pseudomonas aeruginosa PAO1]" 100.00 131 100.00 100.00 1.03e-67 EMBL CAW28816 "alkaline proteinase inhibitor AprI [Pseudomonas aeruginosa LESB58]" 100.00 131 100.00 100.00 1.03e-67 EMBL CCQ85472 "Alkaline proteinase inhibitor precursor [Pseudomonas aeruginosa 18A]" 100.00 108 100.00 100.00 4.37e-67 EMBL CDH72198 "Proteinase inhibitor [Pseudomonas aeruginosa MH38]" 100.00 131 100.00 100.00 1.03e-67 EMBL CDH78463 "Proteinase inhibitor [Pseudomonas aeruginosa MH27]" 100.00 131 100.00 100.00 1.39e-67 GB AAG04639 "alkaline proteinase inhibitor AprI [Pseudomonas aeruginosa PAO1]" 100.00 131 100.00 100.00 1.03e-67 GB AAT49619 "PA1250, partial [synthetic construct]" 100.00 132 100.00 100.00 1.35e-67 GB ABJ10438 "alkaline proteinase inhibitor AprI [Pseudomonas aeruginosa UCBPP-PA14]" 100.00 131 100.00 100.00 1.03e-67 GB AEO76262 "alkaline proteinase inhibitor AprI [Pseudomonas aeruginosa M18]" 100.00 131 100.00 100.00 1.03e-67 GB AFM66153 "alkaline proteinase inhibitor AprI [Pseudomonas aeruginosa DK2]" 100.00 108 99.06 99.06 2.24e-66 REF NP_249941 "alkaline proteinase inhibitor AprI [Pseudomonas aeruginosa PAO1]" 100.00 131 100.00 100.00 1.03e-67 REF WP_003082543 "MULTISPECIES: proteinase inhibitor [Pseudomonas]" 100.00 131 100.00 100.00 1.03e-67 REF WP_003086733 "proteinase inhibitor [Pseudomonas aeruginosa]" 100.00 131 100.00 100.00 1.39e-67 REF WP_003114968 "proteinase inhibitor [Pseudomonas aeruginosa]" 100.00 108 100.00 100.00 4.37e-67 REF WP_003116378 "proteinase inhibitor [Pseudomonas aeruginosa]" 100.00 108 99.06 99.06 2.24e-66 SP Q03026 "RecName: Full=Proteinase inhibitor; AltName: Full=Aprin; Flags: Precursor [Pseudomonas aeruginosa PAO1]" 100.00 131 100.00 100.00 1.03e-67 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $APRin 'pseudomonas aeruginosa' 287 Eubacteria . Pseudomonas aeruginosa pa01 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 $APRin 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3) plasmid pET22b+ 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 $APRin 0.8 mM '[U-90% 15N]' 'sodium phosphate' 20 mM . 'potassium chloride' 100 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $APRin 1.7 mM '[U-95% 13C; U-90% 15N]' 'sodium phosphate' 20 mM . 'potassium chloride' 100 mM . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version '2.3 Rev 2004.148.12.51' loop_ _Task 'Data processing' stop_ _Details ; F. Delaglio, S. Grzesiek, G. W. Vuister, G. Zhu, J. Pfeifer and A. Bax: NMRPipe: a multidimensional spectral processing system based on UNIX pipes. J. Biomol. NMR. 6, 277-293 (1995). ; save_ save_Sparky _Saveframe_category software _Name Sparky _Version 3.106 loop_ _Task 'Data analysis' stop_ _Details ; T. D. Goddard and D. G. Kneller, SPARKY 3, University of California, San Francisco. ; save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N/1H_2D_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N/1H 2D HSQC' _Sample_label . save_ save_3D_TOCSY-HSQC_(15N/1H)_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TOCSY-HSQC (15N/1H)' _Sample_label . save_ save_3D_NOESY-HSQC_(15N/1H)_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NOESY-HSQC (15N/1H)' _Sample_label . save_ save_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label . save_ save_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HCACO_7 _Saveframe_category NMR_applied_experiment _Experiment_name HCACO _Sample_label . save_ save_CBCA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_C(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _Sample_label . save_ save_HNHA_10 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N/1H 2D HSQC' _BMRB_pulse_sequence_accession_number . _Details 'Inverse triple resonance cold probe was used at 14.1 T.' save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TOCSY-HSQC (15N/1H)' _BMRB_pulse_sequence_accession_number . _Details 'Inverse triple resonance cold probe was used at 14.1 T.' save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NOESY-HSQC (15N/1H)' _BMRB_pulse_sequence_accession_number . _Details 'Inverse triple resonance cold probe was used at 14.1 T.' save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details 'Inverse triple resonance cold probe was used at 14.1 T.' save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _BMRB_pulse_sequence_accession_number . _Details 'Inverse triple resonance cold probe was used at 14.1 T.' save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details 'Inverse triple resonance cold probe was used at 14.1 T.' save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HCACO _BMRB_pulse_sequence_accession_number . _Details 'Inverse triple resonance cold probe was used at 14.1 T.' save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details 'Inverse triple resonance cold probe was used at 14.1 T.' save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _BMRB_pulse_sequence_accession_number . _Details 'Inverse triple resonance cold probe was used at 14.1 T.' save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details 'Inverse triple resonance cold probe was used at 14.1 T.' save_ ####################### # Sample conditions # ####################### save_Condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.1 pH temperature 298 0.5 K 'ionic strength' 0.12 0.02 M 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 . direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '15N/1H 2D HSQC' '3D TOCSY-HSQC (15N/1H)' '3D NOESY-HSQC (15N/1H)' HNCA HN(CO)CA HNCO HCACO CBCA(CO)NH C(CO)NH HNHA stop_ _Sample_conditions_label $Condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name APRin _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 . 2 SER HA H 4.61 0.01 1 2 . 2 SER HB2 H 3.95 0.01 2 3 . 2 SER HB3 H 3.92 0.01 2 4 . 2 SER C C 174.0 0.1 1 5 . 2 SER CA C 58.32 0.05 1 6 . 2 SER CB C 63.82 0.05 1 7 . 3 LEU H H 8.35 0.01 1 8 . 3 LEU HA H 4.87 0.01 1 9 . 3 LEU C C 176.7 0.1 1 10 . 3 LEU CA C 55.20 0.05 1 11 . 3 LEU CB C 42.46 0.05 1 12 . 3 LEU CG C 27.27 0.05 1 13 . 3 LEU CD1 C 24.95 0.05 2 14 . 3 LEU CD2 C 23.57 0.05 2 15 . 3 LEU N N 124.40 0.1 1 16 . 4 ILE H H 8.14 0.01 1 17 . 4 ILE HA H 3.63 0.01 1 18 . 4 ILE HB H 1.93 0.01 1 19 . 4 ILE HG12 H 1.44 0.01 2 20 . 4 ILE HG13 H 1.22 0.01 2 21 . 4 ILE HG2 H 0.97 0.01 1 22 . 4 ILE HD1 H 0.89 0.01 1 23 . 4 ILE C C 175.5 0.1 9 24 . 4 ILE CA C 61.05 0.05 1 25 . 4 ILE CB C 38.81 0.05 1 26 . 4 ILE CG1 C 27.13 0.05 1 27 . 4 ILE CG2 C 17.24 0.05 1 28 . 4 ILE CD1 C 13.18 0.05 1 29 . 4 ILE N N 122.50 0.1 1 30 . 5 LEU H H 8.35 0.01 1 31 . 5 LEU HA H 4.31 0.01 9 32 . 5 LEU C C 176.40 0.1 1 33 . 5 LEU CA C 54.51 0.05 1 34 . 5 LEU CB C 42.82 0.05 1 35 . 5 LEU CG C 27.14 0.05 1 36 . 5 LEU CD1 C 24.42 0.05 2 37 . 5 LEU N N 128.00 0.1 1 38 . 6 LEU H H 8.24 0.01 1 39 . 6 LEU C C 176.50 0.1 1 40 . 6 LEU CA C 54.54 0.05 1 41 . 6 LEU CB C 42.84 0.05 1 42 . 6 LEU CG C 27.45 0.05 1 43 . 6 LEU CD1 C 25.74 0.05 2 44 . 6 LEU CD2 C 23.17 0.05 2 45 . 6 LEU N N 125.50 0.1 1 46 . 7 SER H H 8.85 0.01 1 47 . 7 SER HA H 4.46 0.01 1 48 . 7 SER HB2 H 4.05 0.01 2 49 . 7 SER HB3 H 3.85 0.01 2 50 . 7 SER C C 175.50 0.1 1 51 . 7 SER CA C 57.08 0.05 1 52 . 7 SER CB C 65.06 0.05 1 53 . 7 SER N N 116.10 0.1 1 54 . 8 ALA H H 8.69 0.01 1 55 . 8 ALA HA H 3.92 0.01 1 56 . 8 ALA HB H 0.29 0.01 1 57 . 8 ALA C C 179.80 0.1 1 58 . 8 ALA CA C 54.87 0.05 1 59 . 8 ALA CB C 16.93 0.05 1 60 . 8 ALA N N 125.30 0.1 1 61 . 9 SER H H 8.16 0.01 1 62 . 9 SER HA H 4.15 0.01 1 63 . 9 SER HB2 H 3.94 0.01 2 64 . 9 SER HB3 H 3.77 0.01 2 65 . 9 SER C C 176.20 0.1 1 66 . 9 SER CA C 61.62 0.05 1 67 . 9 SER CB C 62.78 0.05 1 68 . 9 SER N N 111.10 0.1 1 69 . 10 ASP H H 7.78 0.01 1 70 . 10 ASP HA H 4.52 0.01 1 71 . 10 ASP HB2 H 2.75 0.01 2 72 . 10 ASP HB3 H 2.95 0.01 2 73 . 10 ASP C C 177.40 0.1 1 74 . 10 ASP CA C 56.71 0.05 1 75 . 10 ASP CB C 41.72 0.05 1 76 . 10 ASP N N 120.30 0.1 1 77 . 11 LEU H H 7.34 0.01 1 78 . 11 LEU HA H 4.56 0.01 1 79 . 11 LEU HB2 H 1.39 0.01 2 80 . 11 LEU HB3 H 1.76 0.01 2 81 . 11 LEU HG H 1.65 0.01 1 82 . 11 LEU HD1 H 0.86 0.01 2 83 . 11 LEU HD2 H 1.08 0.01 2 84 . 11 LEU C C 175.20 0.1 1 85 . 11 LEU CA C 55.13 0.05 1 86 . 11 LEU CB C 45.03 0.05 1 87 . 11 LEU CG C 27.49 0.05 1 88 . 11 LEU CD1 C 26.03 0.05 2 89 . 11 LEU CD2 C 23.14 0.05 2 90 . 11 LEU N N 118.90 0.1 1 91 . 12 ALA H H 7.47 0.01 1 92 . 12 ALA HA H 4.06 0.01 1 93 . 12 ALA HB H 1.45 0.01 1 94 . 12 ALA C C 177.80 0.1 1 95 . 12 ALA CA C 53.20 0.05 1 96 . 12 ALA CB C 19.19 0.05 1 97 . 12 ALA N N 120.90 0.1 1 98 . 13 GLY H H 9.01 0.01 1 99 . 13 GLY HA2 H 4.52 0.01 2 100 . 13 GLY HA3 H 3.88 0.01 2 101 . 13 GLY C C 172.70 0.1 1 102 . 13 GLY CA C 44.64 0.05 1 103 . 13 GLY N N 108.60 0.1 1 104 . 14 GLN H H 8.54 0.01 1 105 . 14 GLN HA H 4.97 0.01 1 106 . 14 GLN HB2 H 2.15 0.01 2 107 . 14 GLN HB3 H 1.96 0.01 2 108 . 14 GLN HG2 H 2.45 0.01 2 109 . 14 GLN HG3 H 2.38 0.01 2 110 . 14 GLN C C 176.0 0.1 1 111 . 14 GLN CA C 55.91 0.05 1 112 . 14 GLN CB C 29.48 0.05 1 113 . 14 GLN CG C 33.84 0.05 1 114 . 14 GLN N N 121.80 0.1 1 115 . 15 TRP H H 9.11 0.01 1 116 . 15 TRP HA H 5.21 0.01 1 117 . 15 TRP HB2 H 2.32 0.01 2 118 . 15 TRP HB3 H 3.11 0.01 2 119 . 15 TRP HD1 H 7.08 0.01 1 120 . 15 TRP HE1 H 9.75 0.01 1 121 . 15 TRP HZ2 H 7.47 0.01 1 122 . 15 TRP C C 175.40 0.1 1 123 . 15 TRP CA C 56.24 0.05 1 124 . 15 TRP CB C 33.98 0.05 1 125 . 15 TRP CD1 C 125.90 0.05 1 126 . 15 TRP N N 124.10 0.1 1 127 . 15 TRP NE1 N 129.10 0.1 1 128 . 16 THR H H 9.83 0.01 1 129 . 16 THR HA H 5.22 0.01 1 130 . 16 THR HB H 3.85 0.01 1 131 . 16 THR HG2 H 0.85 0.01 1 132 . 16 THR C C 172.90 0.1 1 133 . 16 THR CA C 59.49 0.05 1 134 . 16 THR CB C 71.66 0.05 1 135 . 16 THR CG2 C 21.75 0.05 1 136 . 16 THR N N 112.80 0.1 1 137 . 17 LEU H H 8.79 0.01 1 138 . 17 LEU HA H 5.47 0.01 1 139 . 17 LEU HB2 H 1.62 0.01 2 140 . 17 LEU HB3 H 1.16 0.01 2 141 . 17 LEU HG H 1.24 0.01 1 142 . 17 LEU HD1 H 0.55 0.01 2 143 . 17 LEU HD2 H 0.61 0.01 2 144 . 17 LEU C C 174.3 0.1 1 145 . 17 LEU CA C 53.90 0.05 1 146 . 17 LEU CB C 46.49 0.05 1 147 . 17 LEU CG C 27.64 0.05 1 148 . 17 LEU CD1 C 26.58 0.05 2 149 . 17 LEU CD2 C 25.19 0.05 2 150 . 17 LEU N N 123.80 0.1 1 151 . 18 GLN H H 8.41 0.01 1 152 . 18 GLN HA H 4.88 0.01 1 153 . 18 GLN HB2 H 1.98 0.01 2 154 . 18 GLN HB3 H 2.34 0.01 2 155 . 18 GLN C C 173.20 0.1 1 156 . 18 GLN CA C 54.23 0.05 1 157 . 18 GLN CB C 34.04 0.05 1 158 . 18 GLN CG C 33.22 0.05 1 159 . 18 GLN N N 124.10 0.1 1 160 . 19 GLN H H 9.10 0.01 1 161 . 19 GLN HA H 4.83 0.01 1 162 . 19 GLN HB2 H 2.15 0.01 2 163 . 19 GLN HB3 H 1.60 0.01 2 164 . 19 GLN HG2 H 2.01 0.01 2 165 . 19 GLN HG3 H 2.31 0.01 2 166 . 19 GLN C C 175.0 0.1 1 167 . 19 GLN CA C 54.27 0.05 1 168 . 19 GLN CB C 29.75 0.05 1 169 . 19 GLN CG C 33.62 0.05 1 170 . 19 GLN N N 125.60 0.1 1 171 . 20 ASP H H 8.78 0.01 1 172 . 20 ASP HA H 4.28 0.01 1 173 . 20 ASP HB2 H 2.69 0.01 2 174 . 20 ASP C C 175.60 0.1 1 175 . 20 ASP CA C 56.84 0.05 1 176 . 20 ASP CB C 41.09 0.05 1 177 . 20 ASP N N 126.60 0.1 1 178 . 21 GLU H H 8.41 0.01 1 179 . 21 GLU HA H 4.19 0.01 1 180 . 21 GLU HB2 H 2.02 0.01 2 181 . 21 GLU HB3 H 2.24 0.01 2 182 . 21 GLU HG2 H 2.17 0.01 2 183 . 21 GLU C C 175.60 0.1 1 184 . 21 GLU CA C 56.62 0.05 1 185 . 21 GLU CB C 28.44 0.05 1 186 . 21 GLU CG C 36.62 0.05 1 187 . 21 GLU N N 118.0 0.1 1 188 . 22 ALA H H 8.34 0.01 1 189 . 22 ALA HA H 4.78 0.01 1 190 . 22 ALA HB H 1.58 0.01 1 191 . 22 ALA C C 177.6 0.1 1 192 . 22 ALA CA C 50.47 0.05 1 193 . 22 ALA CB C 18.98 0.05 1 194 . 22 ALA N N 125.10 0.1 1 195 . 23 PRO HA H 4.41 0.01 1 196 . 23 PRO HB2 H 2.23 0.01 2 197 . 23 PRO HG2 H 2.03 0.01 2 198 . 23 PRO C C 177.10 0.1 1 199 . 23 PRO CA C 64.37 0.05 1 200 . 23 PRO CB C 32.09 0.05 1 201 . 23 PRO CG C 27.28 0.05 1 202 . 24 ALA H H 7.55 0.01 1 203 . 24 ALA HA H 4.31 0.01 1 204 . 24 ALA HB H 1.34 0.01 1 205 . 24 ALA C C 176.40 0.1 1 206 . 24 ALA CA C 53.42 0.05 1 207 . 24 ALA CB C 18.35 0.05 1 208 . 24 ALA N N 122.0 0.1 1 209 . 25 ILE H H 8.24 0.01 1 210 . 25 ILE HA H 4.79 0.01 1 211 . 25 ILE HG2 H 0.68 0.01 1 212 . 25 ILE HD1 H 0.81 0.01 1 213 . 25 ILE C C 175.20 0.1 1 214 . 25 ILE CA C 60.46 0.05 1 215 . 25 ILE CG2 C 17.11 0.05 1 216 . 25 ILE CD1 C 13.68 0.05 1 217 . 25 ILE N N 121.60 0.1 1 218 . 26 CYS HA H 5.40 0.01 1 219 . 26 CYS HB2 H 3.16 0.01 2 220 . 26 CYS HB3 H 2.66 0.01 2 221 . 26 CYS C C 174.30 0.1 1 222 . 26 CYS CA C 51.37 0.05 1 223 . 26 CYS CB C 38.74 0.05 1 224 . 27 HIS H H 9.64 0.01 1 225 . 27 HIS HA H 4.75 0.01 1 226 . 27 HIS HB2 H 3.226 0.01 2 227 . 27 HIS HD2 H 7.34 0.01 1 228 . 27 HIS C C 173.40 0.1 1 229 . 27 HIS CA C 57.00 0.05 1 230 . 27 HIS CB C 29.52 0.05 1 231 . 27 HIS CD2 C 117.30 0.05 1 232 . 27 HIS N N 125.50 0.1 1 233 . 28 LEU H H 9.02 0.01 1 234 . 28 LEU HA H 4.85 0.01 1 235 . 28 LEU HB2 H 1.34 0.01 2 236 . 28 LEU HB3 H 1.18 0.01 2 237 . 28 LEU HG H 1.43 0.01 1 238 . 28 LEU HD1 H 0.66 0.01 2 239 . 28 LEU HD2 H 0.62 0.01 2 240 . 28 LEU C C 174.80 0.1 1 241 . 28 LEU CA C 53.66 0.05 1 242 . 28 LEU CB C 46.94 0.05 1 243 . 28 LEU CG C 26.78 0.05 1 244 . 28 LEU CD1 C 23.25 0.05 2 245 . 28 LEU CD2 C 25.76 0.05 2 246 . 28 LEU N N 123.80 0.1 1 247 . 29 GLU H H 7.75 0.01 1 248 . 29 GLU HA H 4.83 0.01 1 249 . 29 GLU HB2 H 1.57 0.01 2 250 . 29 GLU HB3 H 1.74 0.01 2 251 . 29 GLU HG2 H 1.88 0.01 2 252 . 29 GLU HG3 H 2.03 0.01 2 253 . 29 GLU C C 174.60 0.1 1 254 . 29 GLU CA C 54.24 0.05 1 255 . 29 GLU CB C 31.82 0.05 1 256 . 29 GLU CG C 36.15 0.05 1 257 . 29 GLU N N 120.6 0.1 1 258 . 30 LEU H H 8.78 0.01 1 259 . 30 LEU HA H 3.91 0.01 1 260 . 30 LEU HB2 H 0.31 0.01 2 261 . 30 LEU HB3 H 0.93 0.01 2 262 . 30 LEU HG H -0.43 0.01 1 263 . 30 LEU HD1 H -0.44 0.01 2 264 . 30 LEU HD2 H -1.43 0.01 2 265 . 30 LEU C C 176.40 0.1 1 266 . 30 LEU CA C 56.51 0.05 1 267 . 30 LEU CB C 39.68 0.05 1 268 . 30 LEU CG C 29.64 0.05 1 269 . 30 LEU CD1 C 22.49 0.05 1 270 . 30 LEU CD2 C 22.49 0.05 1 271 . 30 LEU N N 130.5 0.1 1 272 . 31 ARG H H 8.26 0.01 1 273 . 31 ARG HA H 4.89 0.01 1 274 . 31 ARG HB2 H 2.22 0.01 2 275 . 31 ARG HB3 H 2.11 0.01 2 276 . 31 ARG HG2 H 1.62 0.01 2 277 . 31 ARG HG3 H 1.50 0.01 2 278 . 31 ARG HD2 H 3.18 0.01 2 279 . 31 ARG HD3 H 3.01 0.01 2 280 . 31 ARG C C 175.70 0.1 1 281 . 31 ARG CA C 55.37 0.05 1 282 . 31 ARG CB C 32.12 0.05 1 283 . 31 ARG CG C 28.20 0.05 1 284 . 31 ARG CD C 43.82 0.05 1 285 . 31 ARG N N 123.20 0.1 1 286 . 32 ASP H H 8.56 0.01 1 287 . 32 ASP HA H 4.67 0.01 1 288 . 32 ASP HB2 H 2.82 0.01 2 289 . 32 ASP HB3 H 2.15 0.01 2 290 . 32 ASP C C 175.50 0.1 1 291 . 32 ASP CA C 52.45 0.05 1 292 . 32 ASP CB C 39.80 0.05 1 293 . 32 ASP N N 115.70 0.1 1 294 . 33 SER H H 7.29 0.01 1 295 . 33 SER HA H 4.61 0.01 1 296 . 33 SER HB2 H 3.95 0.01 2 297 . 33 SER HB3 H 3.93 0.01 2 298 . 33 SER C C 174.7 0.1 1 299 . 33 SER CA C 56.70 0.05 1 300 . 33 SER CB C 63.74 0.05 1 301 . 33 SER N N 112.70 0.1 1 302 . 34 GLU H H 8.99 0.01 1 303 . 34 GLU HA H 3.90 0.01 1 304 . 34 GLU HB2 H 1.86 0.01 2 305 . 34 GLU HB3 H 1.77 0.01 2 306 . 34 GLU HG2 H 2.20 0.01 2 307 . 34 GLU HG3 H 1.94 0.01 2 308 . 34 GLU C C 176.90 0.1 1 309 . 34 GLU CA C 57.75 0.05 1 310 . 34 GLU CB C 31.23 0.05 1 311 . 34 GLU CG C 37.04 0.05 1 312 . 34 GLU N N 125.10 0.1 1 313 . 35 VAL H H 8.51 0.01 1 314 . 35 VAL HA H 4.11 0.01 1 315 . 35 VAL HB H 1.50 0.01 1 316 . 35 VAL HG1 H 0.79 0.01 2 317 . 35 VAL HG2 H 0.84 0.01 2 318 . 35 VAL C C 176.1 0.1 1 319 . 35 VAL CA C 60.96 0.05 1 320 . 35 VAL CB C 32.42 0.05 1 321 . 35 VAL CG1 C 21.68 0.05 2 322 . 35 VAL CG2 C 19.78 0.05 2 323 . 35 VAL N N 125.0 0.1 1 324 . 36 ALA H H 8.93 0.01 1 325 . 36 ALA HA H 4.01 0.01 1 326 . 36 ALA HB H 1.34 0.01 1 327 . 36 ALA C C 181.50 0.1 1 328 . 36 ALA CA C 55.66 0.05 1 329 . 36 ALA CB C 18.39 0.05 1 330 . 36 ALA N N 131.7 0.1 1 331 . 37 GLU H H 9.45 0.01 1 332 . 37 GLU HA H 3.93 0.01 1 333 . 37 GLU HB2 H 1.95 0.01 2 334 . 37 GLU HB3 H 1.92 0.01 2 335 . 37 GLU HG2 H 2.27 0.01 2 336 . 37 GLU HG3 H 2.30 0.01 2 337 . 37 GLU C C 175.9 0.1 1 338 . 37 GLU CA C 59.08 0.05 1 339 . 37 GLU CB C 28.95 0.1 1 340 . 37 GLU CG C 36.22 0.05 1 341 . 37 GLU N N 117.80 0.1 1 342 . 38 ALA H H 6.78 0.01 1 343 . 38 ALA HA H 4.00 0.01 1 344 . 38 ALA HB H 0.98 0.01 1 345 . 38 ALA C C 175.80 0.1 1 346 . 38 ALA CA C 50.74 0.05 1 347 . 38 ALA CB C 19.64 0.05 1 348 . 38 ALA N N 117.70 0.1 1 349 . 39 SER H H 7.74 0.01 1 350 . 39 SER HA H 3.85 0.01 1 351 . 39 SER HB2 H 3.77 0.01 2 352 . 39 SER C C 174.80 0.1 1 353 . 39 SER CA C 58.14 0.05 1 354 . 39 SER CB C 61.71 0.05 1 355 . 39 SER N N 112.20 0.1 1 356 . 40 GLY H H 6.84 0.01 1 357 . 40 GLY HA2 H 3.87 0.01 2 358 . 40 GLY HA3 H 3.03 0.01 2 359 . 40 GLY C C 170.90 0.1 1 360 . 40 GLY CA C 45.17 0.05 1 361 . 40 GLY N N 104.40 0.1 1 362 . 41 TYR H H 9.15 0.01 1 363 . 41 TYR HA H 5.01 0.01 1 364 . 41 TYR HB2 H 3.16 0.01 2 365 . 41 TYR HB3 H 1.02 0.01 2 366 . 41 TYR C C 175.0 0.1 1 367 . 41 TYR CA C 57.29 0.05 1 368 . 41 TYR CB C 40.76 0.05 1 369 . 41 TYR N N 123.70 0.1 1 370 . 42 ASP H H 8.52 0.01 1 371 . 42 ASP HA H 4.39 0.01 1 372 . 42 ASP HB2 H 2.54 0.01 2 373 . 42 ASP C C 174.30 0.1 1 374 . 42 ASP CA C 56.81 0.05 1 375 . 42 ASP CB C 42.41 0.1 1 376 . 42 ASP N N 119.80 0.1 1 377 . 43 LEU H H 7.57 0.01 1 378 . 43 LEU HA H 5.05 0.01 1 379 . 43 LEU HB2 H 1.65 0.01 2 380 . 43 LEU HB3 H 1.04 0.01 2 381 . 43 LEU HG H 1.43 0.01 1 382 . 43 LEU HD1 H 0.68 0.01 2 383 . 43 LEU C C 174.40 0.1 1 384 . 43 LEU CA C 53.18 0.05 1 385 . 43 LEU CB C 46.32 0.05 1 386 . 43 LEU CG C 27.03 0.05 1 387 . 43 LEU CD1 C 24.71 0.05 2 388 . 43 LEU N N 126.0 0.1 1 389 . 44 GLY H H 9.27 0.01 1 390 . 44 GLY HA2 H 4.83 0.01 2 391 . 44 GLY HA3 H 3.61 0.01 2 392 . 44 GLY C C 174.20 0.1 1 393 . 44 GLY CA C 43.67 0.05 1 394 . 44 GLY N N 112.50 0.1 1 395 . 45 GLY H H 8.67 0.01 1 396 . 45 GLY HA2 H 4.25 0.01 2 397 . 45 GLY HA3 H 3.75 0.01 2 398 . 45 GLY C C 174.90 0.1 1 399 . 45 GLY CA C 45.28 0.05 1 400 . 45 GLY N N 108.30 0.1 1 401 . 46 ASP H H 8.88 0.01 1 402 . 46 ASP HA H 4.94 0.01 1 403 . 46 ASP HB2 H 3.24 0.01 2 404 . 46 ASP HB3 H 2.62 0.01 2 405 . 46 ASP C C 176.40 0.1 1 406 . 46 ASP CA C 52.38 0.05 1 407 . 46 ASP CB C 39.13 0.05 1 408 . 46 ASP N N 125.20 0.1 1 409 . 47 THR H H 8.20 0.01 1 410 . 47 THR HA H 3.75 0.01 1 411 . 47 THR HB H 4.53 0.01 1 412 . 47 THR HG2 H 0.97 0.01 1 413 . 47 THR C C 178.70 0.1 1 414 . 47 THR CA C 65.28 0.05 1 415 . 47 THR CB C 67.25 0.05 1 416 . 47 THR N N 113.7 0.1 1 417 . 48 ALA H H 8.57 0.01 1 418 . 48 ALA HA H 3.92 0.01 1 419 . 48 ALA HB H 1.41 0.05 1 420 . 48 ALA C C 179.80 0.1 1 421 . 48 ALA CA C 55.19 0.05 1 422 . 48 ALA CB C 17.96 0.05 1 423 . 48 ALA N N 125.7 0.1 1 424 . 49 CYS H H 7.37 0.01 1 425 . 49 CYS HA H 4.00 0.01 1 426 . 49 CYS HB2 H 3.38 0.01 2 427 . 49 CYS HB3 H 3.27 0.01 2 428 . 49 CYS C C 175.40 0.1 1 429 . 49 CYS CA C 58.07 0.05 1 430 . 49 CYS CB C 38.03 0.05 1 431 . 49 CYS N N 118.90 0.1 1 432 . 50 LEU H H 7.48 0.01 1 433 . 50 LEU HA H 4.19 0.01 1 434 . 50 LEU HB2 H 2.17 0.01 2 435 . 50 LEU HB3 H 1.75 0.01 2 436 . 50 LEU HG H 1.94 0.01 1 437 . 50 LEU HD1 H 1.02 0.01 2 438 . 50 LEU C C 179.20 0.1 1 439 . 50 LEU CA C 57.09 0.05 1 440 . 50 LEU CB C 41.62 0.05 1 441 . 50 LEU CG C 28.88 0.05 1 442 . 50 LEU CD1 C 26.01 0.01 2 443 . 50 LEU N N 114.60 0.1 1 444 . 51 THR H H 7.93 0.01 1 445 . 51 THR HA H 4.44 0.01 1 446 . 51 THR HB H 4.50 0.01 1 447 . 51 THR HG2 H 1.13 0.01 1 448 . 51 THR C C 174.20 0.1 1 449 . 51 THR CA C 64.25 0.05 1 450 . 51 THR CB C 68.28 0.05 1 451 . 51 THR CG2 C 20.85 0.05 1 452 . 51 THR N N 110.8 0.1 1 453 . 52 ARG H H 7.01 0.01 1 454 . 52 ARG HA H 3.85 0.01 1 455 . 52 ARG HB2 H 0.85 0.01 2 456 . 52 ARG HB3 H 0.57 0.01 2 457 . 52 ARG HG2 H 0.43 0.01 1 458 . 52 ARG HG3 H 0.43 0.01 1 459 . 52 ARG HD2 H 2.30 0.01 2 460 . 52 ARG C C 176.8 0.1 1 461 . 52 ARG CA C 58.24 0.05 1 462 . 52 ARG CB C 29.04 0.05 1 463 . 52 ARG CG C 26.09 0.05 1 464 . 52 ARG CD C 42.76 0.05 1 465 . 52 ARG N N 119.80 0.1 1 466 . 53 TRP H H 7.32 0.01 1 467 . 53 TRP HA H 4.91 0.01 1 468 . 53 TRP HB2 H 3.28 0.01 2 469 . 53 TRP HB3 H 2.82 0.01 2 470 . 53 TRP HD1 H 7.26 0.01 1 471 . 53 TRP HE1 H 10.03 0.01 1 472 . 53 TRP HE3 H 7.31 0.01 1 473 . 53 TRP C C 174.8 0.1 1 474 . 53 TRP CA C 58.28 0.05 1 475 . 53 TRP CB C 31.29 0.05 1 476 . 53 TRP CD1 C 124.20 0.05 1 477 . 53 TRP CE3 C 122.10 0.05 1 478 . 53 TRP N N 114.6 0.1 1 479 . 53 TRP NE1 N 129.60 0.1 1 480 . 54 LEU H H 7.88 0.01 1 481 . 54 LEU HA H 4.94 0.01 1 482 . 54 LEU HB2 H 1.70 0.01 2 483 . 54 LEU HB3 H 1.62 0.01 2 484 . 54 LEU HG H 1.83 0.01 1 485 . 54 LEU HD1 H 0.98 0.01 2 486 . 54 LEU HD2 H 1.03 0.01 2 487 . 54 LEU C C 175.5 0.1 1 488 . 54 LEU CA C 52.16 0.05 1 489 . 54 LEU CB C 44.98 0.05 1 490 . 54 LEU CG C 27.91 0.05 1 491 . 54 LEU CD1 C 26.07 0.05 2 492 . 54 LEU CD2 C 24.20 0.05 2 493 . 54 LEU N N 119.3 0.1 1 494 . 55 PRO HA H 4.42 0.01 1 495 . 55 PRO HB2 H 2.27 0.01 2 496 . 55 PRO HB3 H 2.02 0.01 2 497 . 55 PRO HG2 H 1.96 0.01 2 498 . 55 PRO HG3 H 2.12 0.01 2 499 . 55 PRO HD2 H 3.85 0.01 2 500 . 55 PRO HD3 H 3.62 0.01 2 501 . 55 PRO C C 175.8 0.1 1 502 . 55 PRO CA C 63.81 0.05 1 503 . 55 PRO CB C 32.17 0.05 1 504 . 55 PRO CG C 27.11 0.05 1 505 . 55 PRO CD C 50.57 0.05 1 506 . 56 SER H H 7.09 0.01 1 507 . 56 SER HA H 4.38 0.01 1 508 . 56 SER HB2 H 3.73 0.01 2 509 . 56 SER HB3 H 3.66 0.01 2 510 . 56 SER C C 171.1 0.1 1 511 . 56 SER CA C 56.14 0.05 1 512 . 56 SER CB C 64.81 0.05 1 513 . 56 SER N N 110.2 0.1 1 514 . 57 GLU H H 8.41 0.01 1 515 . 57 GLU HA H 4.09 0.01 1 516 . 57 GLU HB2 H 1.76 0.01 2 517 . 57 GLU HB3 H 1.89 0.01 2 518 . 57 GLU HG2 H 2.02 0.01 2 519 . 57 GLU HG3 H 2.05 0.01 2 520 . 57 GLU C C 174.0 0.1 1 521 . 57 GLU CA C 53.65 0.05 1 522 . 57 GLU CG C 35.13 0.05 1 523 . 57 GLU N N 121.1 0.1 1 524 . 58 PRO HA H 4.32 0.01 1 525 . 58 PRO HB2 H 1.91 0.01 2 526 . 58 PRO HG2 H 1.95 0.01 2 527 . 58 PRO HG3 H 1.74 0.01 2 528 . 58 PRO HD2 H 3.74 0.01 2 529 . 58 PRO HD3 H 4.08 0.01 2 530 . 58 PRO C C 174.6 0.1 1 531 . 58 PRO CA C 62.96 0.05 1 532 . 58 PRO CB C 32.02 0.05 1 533 . 58 PRO CG C 27.98 0.05 1 534 . 58 PRO CD C 50.05 0.05 1 535 . 59 ARG H H 8.15 0.01 1 536 . 59 ARG HA H 4.78 0.01 1 537 . 59 ARG HB2 H 2.01 0.01 2 538 . 59 ARG HB3 H 1.41 0.01 2 539 . 59 ARG HG2 H 1.67 0.01 2 540 . 59 ARG HD2 H 3.32 0.01 2 541 . 59 ARG HD3 H 3.20 0.01 2 542 . 59 ARG C C 174.5 0.1 1 543 . 59 ARG CA C 53.69 0.05 1 544 . 59 ARG CB C 33.25 0.05 1 545 . 59 ARG CG C 26.91 0.05 1 546 . 59 ARG CD C 42.24 0.05 1 547 . 59 ARG N N 116.3 0.1 1 548 . 60 ALA H H 8.26 0.01 1 549 . 60 ALA HA H 5.37 0.01 1 550 . 60 ALA HB H 1.17 0.01 1 551 . 60 ALA C C 174.1 0.1 1 552 . 60 ALA CA C 51.14 0.05 1 553 . 60 ALA CB C 23.31 0.05 1 554 . 60 ALA N N 120.9 0.1 1 555 . 61 TRP H H 9.52 0.01 1 556 . 61 TRP HA H 5.77 0.01 1 557 . 61 TRP HB2 H 3.28 0.01 2 558 . 61 TRP HB3 H 2.83 0.01 2 559 . 61 TRP HD1 H 6.86 0.01 1 560 . 61 TRP HE1 H 10.44 0.01 1 561 . 61 TRP HE3 H 7.03 0.01 1 562 . 61 TRP HZ2 H 6.92 0.01 1 563 . 61 TRP HH2 H 7.04 0.01 1 564 . 61 TRP C C 174.0 0.1 1 565 . 61 TRP CA C 55.76 0.05 1 566 . 61 TRP CB C 32.18 0.05 1 567 . 61 TRP CD1 C 126.90 0.05 1 568 . 61 TRP N N 118.6 0.1 1 569 . 61 TRP NE1 N 132.60 0.1 1 570 . 62 ARG H H 9.25 0.01 1 571 . 62 ARG HA H 4.21 0.01 1 572 . 62 ARG HB2 H 1.90 0.01 2 573 . 62 ARG HB3 H 1.86 0.01 2 574 . 62 ARG HG2 H 1.49 0.01 2 575 . 62 ARG HD2 H 3.15 0.01 2 576 . 62 ARG HD3 H 3.26 0.01 2 577 . 62 ARG CA C 55.07 0.05 1 578 . 62 ARG CB C 32.50 0.05 1 579 . 62 ARG CG C 26.56 0.05 1 580 . 62 ARG CD C 43.75 0.05 1 581 . 62 ARG N N 115.1 0.1 1 582 . 63 PRO HA H 4.96 0.01 1 583 . 63 PRO HB2 H 2.16 0.01 2 584 . 63 PRO HG2 H 2.07 0.01 2 585 . 63 PRO HG3 H 1.63 0.01 2 586 . 63 PRO HD2 H 3.61 0.01 2 587 . 63 PRO C C 175.8 0.1 1 588 . 63 PRO CA C 62.24 0.05 1 589 . 63 PRO CB C 32.13 0.05 1 590 . 63 PRO CG C 26.69 0.05 1 591 . 63 PRO CD C 50.64 0.05 1 592 . 64 THR H H 8.62 0.01 1 593 . 64 THR HA H 4.92 0.01 1 594 . 64 THR HB H 4.54 0.01 1 595 . 64 THR HG2 H 1.06 0.01 1 596 . 64 THR C C 175.7 0.1 1 597 . 64 THR CA C 59.73 0.05 1 598 . 64 THR CB C 68.69 0.05 1 599 . 64 THR CG2 C 22.19 0.05 1 600 . 64 THR N N 116.3 0.1 1 601 . 65 PRO HA H 4.33 0.01 1 602 . 65 PRO HB2 H 1.92 0.01 2 603 . 65 PRO HB3 H 2.39 0.01 2 604 . 65 PRO HG2 H 2.16 0.01 2 605 . 65 PRO HG3 H 1.96 0.01 2 606 . 65 PRO HD2 H 3.87 0.01 2 607 . 65 PRO HD3 H 3.73 0.01 2 608 . 65 PRO C C 176.7 0.1 1 609 . 65 PRO CA C 65.69 0.05 1 610 . 65 PRO CB C 31.35 0.05 1 611 . 65 PRO CG C 28.44 0.05 1 612 . 66 ALA H H 8.09 0.01 1 613 . 66 ALA HA H 4.53 0.01 1 614 . 66 ALA HB H 1.40 0.01 1 615 . 66 ALA C C 177.3 0.1 1 616 . 66 ALA CA C 51.90 0.05 1 617 . 66 ALA CB C 20.15 0.05 1 618 . 66 ALA N N 119.40 0.05 1 619 . 67 GLY H H 7.81 0.01 1 620 . 67 GLY HA2 H 4.68 0.01 2 621 . 67 GLY HA3 H 4.34 0.01 2 622 . 67 GLY C C 172.3 0.1 1 623 . 67 GLY CA C 47.35 0.05 1 624 . 67 GLY N N 108.7 0.1 1 625 . 68 ILE H H 8.70 0.01 1 626 . 68 ILE HA H 4.33 0.01 1 627 . 68 ILE HB H 0.91 0.01 1 628 . 68 ILE HG12 H 0.86 0.01 2 629 . 68 ILE HG13 H 0.35 0.01 2 630 . 68 ILE HG2 H 0.40 0.01 1 631 . 68 ILE HD1 H -0.68 0.01 1 632 . 68 ILE C C 173.0 0.1 1 633 . 68 ILE CA C 61.47 0.05 1 634 . 68 ILE CB C 42.78 0.05 1 635 . 68 ILE CG1 C 29.08 0.05 1 636 . 68 ILE CG2 C 16.87 0.05 1 637 . 68 ILE CD1 C 12.13 0.05 1 638 . 68 ILE N N 123.4 0.1 1 639 . 69 ALA H H 9.14 0.01 1 640 . 69 ALA HA H 5.36 0.01 1 641 . 69 ALA HB H 1.32 0.01 1 642 . 69 ALA C C 176.8 0.1 1 643 . 69 ALA CA C 50.04 0.05 1 644 . 69 ALA CB C 21.77 0.05 1 645 . 69 ALA N N 129.1 0.1 1 646 . 70 LEU H H 8.95 0.01 1 647 . 70 LEU HA H 4.96 0.01 1 648 . 70 LEU HB2 H 1.80 0.01 2 649 . 70 LEU HB3 H 1.13 0.01 2 650 . 70 LEU HG H 1.54 0.01 1 651 . 70 LEU HD1 H 0.71 0.01 2 652 . 70 LEU HD2 H 0.62 0.01 2 653 . 70 LEU C C 176.4 0.1 1 654 . 70 LEU CA C 53.88 0.05 1 655 . 70 LEU CB C 42.75 0.05 1 656 . 70 LEU CD1 C 26.25 0.05 2 657 . 70 LEU CD2 C 22.11 0.05 2 658 . 70 LEU N N 119.9 0.1 1 659 . 71 LEU H H 8.94 0.01 1 660 . 71 LEU HA H 5.24 0.01 1 661 . 71 LEU HB2 H 1.45 0.01 2 662 . 71 LEU HB3 H 1.39 0.01 2 663 . 71 LEU HG H 1.39 0.01 1 664 . 71 LEU HD1 H 0.64 0.01 2 665 . 71 LEU HD2 H 0.60 0.01 2 666 . 71 LEU C C 177.7 0.1 1 667 . 71 LEU CA C 54.12 0.05 1 668 . 71 LEU CB C 45.96 0.05 1 669 . 71 LEU CG C 27.11 0.05 1 670 . 71 LEU CD1 C 25.69 0.05 2 671 . 71 LEU CD2 C 23.98 0.05 2 672 . 71 LEU N N 122.8 0.1 1 673 . 72 GLU H H 8.56 0.01 1 674 . 72 GLU HA H 4.46 0.01 1 675 . 72 GLU HB2 H 2.14 0.01 2 676 . 72 GLU HG2 H 2.32 0.01 2 677 . 72 GLU C C 177.1 0.1 1 678 . 72 GLU CA C 55.66 0.05 1 679 . 72 GLU CB C 31.52 0.05 1 680 . 72 GLU CG C 36.48 0.05 1 681 . 72 GLU N N 119.8 0.1 1 682 . 73 ARG H H 8.78 0.01 1 683 . 73 ARG HA H 3.61 0.01 1 684 . 73 ARG HB2 H 1.73 0.01 2 685 . 73 ARG HG2 H 1.60 0.01 2 686 . 73 ARG HG3 H 1.63 0.01 2 687 . 73 ARG HD2 H 3.11 0.01 2 688 . 73 ARG C C 175.1 0.1 1 689 . 73 ARG CA C 59.29 0.05 1 690 . 73 ARG CB C 30.10 0.05 1 691 . 73 ARG CG C 26.83 0.05 1 692 . 73 ARG CD C 43.22 0.05 1 693 . 73 ARG N N 120.4 0.1 1 694 . 74 GLY H H 7.87 0.01 1 695 . 74 GLY HA2 H 4.16 0.01 2 696 . 74 GLY HA3 H 3.64 0.01 2 697 . 74 GLY C C 176.3 0.1 1 698 . 74 GLY CA C 45.1 0.05 1 699 . 74 GLY N N 102.0 0.1 1 700 . 75 GLY H H 8.00 0.01 1 701 . 75 GLY HA2 H 4.26 0.01 2 702 . 75 GLY HA3 H 3.50 0.01 2 703 . 75 GLY C C 174.2 0.1 1 704 . 75 GLY CA C 45.44 0.05 1 705 . 75 GLY N N 105.5 0.1 1 706 . 76 LEU H H 8.25 0.01 1 707 . 76 LEU HA H 4.20 0.01 1 708 . 76 LEU HB2 H 1.39 0.01 2 709 . 76 LEU HB3 H 1.60 0.01 2 710 . 76 LEU HG H 1.49 0.01 1 711 . 76 LEU HD1 H 0.83 0.01 2 712 . 76 LEU HD2 H 0.76 0.01 2 713 . 76 LEU C C 177.2 0.1 1 714 . 76 LEU CA C 55.88 0.05 1 715 . 76 LEU CB C 41.95 0.05 1 716 . 76 LEU CG C 26.98 0.05 1 717 . 76 LEU CD1 C 24.74 0.05 2 718 . 76 LEU CD2 C 23.97 0.05 2 719 . 76 LEU N N 122.6 0.1 1 720 . 77 THR H H 8.72 0.01 1 721 . 77 THR HA H 4.04 0.01 1 722 . 77 THR HB H 4.09 0.01 1 723 . 77 THR HG2 H 1.03 0.01 1 724 . 77 THR C C 174.7 0.1 1 725 . 77 THR CA C 64.69 0.05 1 726 . 77 THR CB C 68.92 0.05 1 727 . 77 THR CG2 C 22.36 0.05 1 728 . 77 THR N N 120.3 0.1 1 729 . 78 LEU H H 9.38 0.01 1 730 . 78 LEU HA H 4.38 0.01 1 731 . 78 LEU HB2 H 1.41 0.01 2 732 . 78 LEU HG H 1.62 0.01 1 733 . 78 LEU HD1 H 0.81 0.01 2 734 . 78 LEU HD2 H 0.64 0.01 2 735 . 78 LEU C C 176.6 0.1 1 736 . 78 LEU CA C 55.33 0.05 1 737 . 78 LEU CB C 45.02 0.05 1 738 . 78 LEU CG C 26.41 0.05 1 739 . 78 LEU CD1 C 22.98 0.05 2 740 . 78 LEU N N 128.4 0.1 1 741 . 79 MET H H 7.48 0.01 1 742 . 79 MET HA H 4.35 0.01 1 743 . 79 MET HB2 H 1.60 0.01 2 744 . 79 MET HB3 H 2.20 0.01 2 745 . 79 MET HG2 H 2.10 0.01 2 746 . 79 MET HG3 H 2.34 0.01 2 747 . 79 MET C C 171.8 0.1 1 748 . 79 MET CA C 55.90 0.05 1 749 . 79 MET CB C 37.78 0.05 1 750 . 79 MET CG C 31.52 0.05 1 751 . 79 MET N N 117.0 0.1 1 752 . 80 LEU H H 8.77 0.01 1 753 . 80 LEU HA H 4.97 0.01 1 754 . 80 LEU HB2 H 1.75 0.01 2 755 . 80 LEU HB3 H 1.23 0.01 2 756 . 80 LEU HG H 1.29 0.01 1 757 . 80 LEU HD1 H 0.80 0.01 2 758 . 80 LEU HD2 H 0.74 0.01 2 759 . 80 LEU C C 175.1 0.01 1 760 . 80 LEU CA C 53.94 0.05 1 761 . 80 LEU CB C 44.13 0.05 1 762 . 80 LEU CG C 27.82 0.05 1 763 . 80 LEU CD1 C 25.15 0.05 2 764 . 80 LEU CD2 C 23.85 0.05 2 765 . 80 LEU N N 130.2 0.1 1 766 . 81 LEU H H 9.21 0.01 1 767 . 81 LEU HA H 4.44 0.01 1 768 . 81 LEU HB2 H 1.58 0.01 2 769 . 81 LEU HB3 H 1.34 0.01 2 770 . 81 LEU HG H 1.23 0.01 1 771 . 81 LEU HD1 H 0.66 0.01 2 772 . 81 LEU C C 175.6 0.1 1 773 . 81 LEU CA C 55.14 0.05 1 774 . 81 LEU CB C 43.27 0.05 1 775 . 81 LEU CG C 28.33 0.05 1 776 . 81 LEU CD1 C 27.08 0.05 2 777 . 81 LEU N N 126.3 0.1 1 778 . 82 GLY H H 8.60 0.01 1 779 . 82 GLY HA2 H 4.61 0.01 2 780 . 82 GLY HA3 H 3.81 0.01 2 781 . 82 GLY C C 174.5 0.1 1 782 . 82 GLY CA C 44.90 0.05 1 783 . 82 GLY N N 111.6 0.1 1 784 . 83 ARG H H 8.69 0.01 1 785 . 83 ARG HA H 3.37 0.01 1 786 . 83 ARG HB2 H 1.34 0.01 2 787 . 83 ARG HB3 H 1.59 0.01 2 788 . 83 ARG HG2 H 1.06 0.01 2 789 . 83 ARG HG3 H 0.94 0.01 2 790 . 83 ARG HD2 H 3.03 0.01 2 791 . 83 ARG HD3 H 3.01 0.01 2 792 . 83 ARG C C 176.0 0.1 1 793 . 83 ARG CA C 58.00 0.05 1 794 . 83 ARG CB C 30.97 0.05 1 795 . 83 ARG CG C 27.46 0.05 1 796 . 83 ARG CD C 43.61 0.05 1 797 . 83 ARG N N 125.80 0.1 1 798 . 84 GLN H H 9.30 0.01 1 799 . 84 GLN HA H 4.43 0.01 1 800 . 84 GLN HB2 H 2.03 0.01 2 801 . 84 GLN HB3 H 1.69 0.01 2 802 . 84 GLN HG2 H 2.16 0.01 2 803 . 84 GLN C C 175.8 0.1 1 804 . 84 GLN CA C 55.32 0.05 1 805 . 84 GLN CB C 29.76 0.05 1 806 . 84 GLN CG C 33.76 0.05 1 807 . 84 GLN N N 129.1 0.1 1 808 . 85 GLY H H 8.29 0.01 1 809 . 85 GLY HA2 H 3.99 0.01 2 810 . 85 GLY C C 172.2 0.1 1 811 . 85 GLY CA C 44.54 0.05 1 812 . 85 GLY N N 108.3 0.1 1 813 . 86 GLU H H 8.65 0.01 1 814 . 86 GLU HA H 4.11 0.01 1 815 . 86 GLU HB2 H 1.94 0.01 2 816 . 86 GLU HG2 H 2.23 0.01 2 817 . 86 GLU HG3 H 2.20 0.01 2 818 . 86 GLU C C 178.4 0.1 1 819 . 86 GLU CA C 57.93 0.05 1 820 . 86 GLU CB C 29.18 0.05 1 821 . 86 GLU CG C 35.90 0.05 1 822 . 86 GLU N N 120.5 0.1 1 823 . 87 GLY H H 9.04 0.01 1 824 . 87 GLY HA2 H 3.91 0.01 2 825 . 87 GLY HA3 H 4.00 0.01 2 826 . 87 GLY C C 173.3 0.1 1 827 . 87 GLY CA C 46.88 0.05 1 828 . 87 GLY N N 112.9 0.1 1 829 . 88 ASP H H 7.48 0.01 1 830 . 88 ASP HA H 5.24 0.01 1 831 . 88 ASP HB2 H 2.35 0.01 2 832 . 88 ASP C C 173.3 0.1 1 833 . 88 ASP CA C 53.99 0.05 1 834 . 88 ASP CB C 42.34 0.05 1 835 . 88 ASP N N 119.3 0.1 1 836 . 89 TYR H H 9.15 0.01 1 837 . 89 TYR HA H 5.20 0.01 1 838 . 89 TYR HB2 H 2.86 0.01 2 839 . 89 TYR HB3 H 2.53 0.01 2 840 . 89 TYR HD1 H 7.14 0.01 1 841 . 89 TYR HE1 H 6.80 0.01 1 842 . 89 TYR C C 174.8 0.1 1 843 . 89 TYR CA C 56.38 0.05 1 844 . 89 TYR CB C 40.99 0.05 1 845 . 89 TYR N N 125.2 0.1 1 846 . 90 ARG H H 9.25 0.01 1 847 . 90 ARG HA H 5.84 0.01 1 848 . 90 ARG HB2 H 1.59 0.01 2 849 . 90 ARG HB3 H 1.69 0.01 2 850 . 90 ARG HG2 H 1.66 0.01 2 851 . 90 ARG HG3 H 1.50 0.01 2 852 . 90 ARG HD2 H 2.93 0.01 2 853 . 90 ARG HD3 H 2.80 0.01 2 854 . 90 ARG C C 176.2 0.1 1 855 . 90 ARG CA C 54.80 0.05 1 856 . 90 ARG CB C 36.41 0.05 1 857 . 90 ARG CG C 27.53 0.05 1 858 . 90 ARG CD C 43.58 0.05 1 859 . 90 ARG N N 118.1 0.1 1 860 . 91 VAL H H 8.68 0.01 1 861 . 91 VAL HA H 4.56 0.01 1 862 . 91 VAL HB H 2.20 0.01 1 863 . 91 VAL HG1 H 1.15 0.01 2 864 . 91 VAL HG2 H 0.85 0.01 2 865 . 91 VAL C C 172.4 0.1 1 866 . 91 VAL CA C 61.03 0.05 1 867 . 91 VAL CB C 35.70 0.05 1 868 . 91 VAL CG1 C 22.24 0.05 2 869 . 91 VAL CG2 C 20.18 0.05 2 870 . 91 VAL N N 121.1 0.05 1 871 . 92 GLN H H 8.54 0.01 1 872 . 92 GLN HA H 4.58 0.01 1 873 . 92 GLN HB2 H 2.09 0.01 2 874 . 92 GLN HB3 H 1.97 0.01 2 875 . 92 GLN HG2 H 2.38 0.01 2 876 . 92 GLN HG3 H 2.30 0.01 2 877 . 92 GLN C C 175.8 0.1 1 878 . 92 GLN CA C 55.40 0.05 1 879 . 92 GLN CB C 29.57 0.05 1 880 . 92 GLN CG C 33.85 0.05 1 881 . 92 GLN N N 126.40 0.1 1 882 . 93 LYS H H 8.70 0.01 1 883 . 93 LYS HA H 4.41 0.01 1 884 . 93 LYS HB2 H 1.86 0.01 2 885 . 93 LYS HB3 H 1.65 0.01 2 886 . 93 LYS HG2 H 1.34 0.01 2 887 . 93 LYS HD2 H 1.53 0.01 2 888 . 93 LYS HE2 H 2.97 0.01 2 889 . 93 LYS C C 177.6 0.1 1 890 . 93 LYS CA C 55.76 0.05 1 891 . 93 LYS CB C 33.85 0.05 1 892 . 93 LYS CG C 25.05 0.05 1 893 . 93 LYS CD C 28.95 0.05 1 894 . 93 LYS CE C 41.94 0.05 1 895 . 93 LYS N N 125.80 0.1 1 896 . 94 GLY H H 8.90 0.01 1 897 . 94 GLY HA2 H 3.85 0.01 2 898 . 94 GLY HA3 H 4.03 0.01 2 899 . 94 GLY C C 174.2 0.1 1 900 . 94 GLY CA C 46.50 0.05 1 901 . 94 GLY N N 111.3 0.1 1 902 . 95 ASP H H 8.13 0.01 1 903 . 95 ASP HA H 4.62 0.01 1 904 . 95 ASP HB2 H 2.89 0.01 2 905 . 95 ASP HB3 H 2.63 0.01 2 906 . 95 ASP C C 176.7 0.1 1 907 . 95 ASP CA C 53.54 0.05 1 908 . 95 ASP CB C 40.39 0.05 1 909 . 95 ASP N N 118.8 0.1 1 910 . 96 GLY H H 8.07 0.01 1 911 . 96 GLY HA2 H 4.26 0.01 2 912 . 96 GLY HA3 H 3.76 0.01 2 913 . 96 GLY C C 174.6 0.1 1 914 . 96 GLY CA C 45.09 0.05 1 915 . 96 GLY N N 108.8 0.1 1 916 . 97 GLY H H 8.31 0.01 1 917 . 97 GLY HA2 H 3.89 0.01 2 918 . 97 GLY HA3 H 4.22 0.01 2 919 . 97 GLY C C 173.1 0.1 1 920 . 97 GLY CA C 44.99 0.1 1 921 . 97 GLY N N 109.2 0.1 1 922 . 98 GLN H H 8.99 0.01 1 923 . 98 GLN HA H 4.89 0.01 1 924 . 98 GLN HB2 H 1.90 0.01 2 925 . 98 GLN HB3 H 1.85 0.01 2 926 . 98 GLN HG2 H 2.11 0.01 2 927 . 98 GLN HG3 H 2.22 0.01 2 928 . 98 GLN C C 174.9 0.1 1 929 . 98 GLN CA C 55.19 0.05 1 930 . 98 GLN CB C 31.93 0.05 1 931 . 98 GLN CG C 34.37 0.05 1 932 . 98 GLN N N 119.8 0.1 1 933 . 99 LEU H H 8.58 0.01 1 934 . 99 LEU HA H 4.68 0.01 1 935 . 99 LEU HB2 H 0.73 0.01 2 936 . 99 LEU HB3 H 1.47 0.01 2 937 . 99 LEU HG H 1.00 0.01 1 938 . 99 LEU HD1 H 0.19 0.01 2 939 . 99 LEU HD2 H -0.46 0.01 2 940 . 99 LEU C C 175.9 0.1 1 941 . 99 LEU CA C 53.79 0.05 1 942 . 99 LEU CB C 42.81 0.05 1 943 . 99 LEU CG C 26.94 0.05 1 944 . 99 LEU CD1 C 24.73 0.05 2 945 . 99 LEU CD2 C 21.81 0.05 2 946 . 99 LEU N N 122.7 0.1 1 947 . 100 VAL H H 8.63 0.01 1 948 . 100 VAL HA H 4.56 0.01 1 949 . 100 VAL HB H 1.87 0.01 1 950 . 100 VAL HG1 H 0.82 0.01 2 951 . 100 VAL HG2 H 0.71 0.01 2 952 . 100 VAL C C 174.1 0.1 1 953 . 100 VAL CA C 61.60 0.05 1 954 . 100 VAL CB C 34.76 0.05 1 955 . 100 VAL CG1 C 20.69 0.05 1 956 . 100 VAL CG2 C 20.69 0.05 1 957 . 100 VAL N N 120.3 0.1 1 958 . 101 LEU H H 9.86 0.01 1 959 . 101 LEU HA H 5.72 0.01 1 960 . 101 LEU HB2 H 2.12 0.01 2 961 . 101 LEU HB3 H 1.08 0.01 2 962 . 101 LEU HG H 1.68 0.01 1 963 . 101 LEU HD1 H 0.60 0.01 2 964 . 101 LEU HD2 H -0.02 0.01 2 965 . 101 LEU C C 174.9 0.1 1 966 . 101 LEU CA C 53.46 0.05 1 967 . 101 LEU CB C 45.02 0.05 1 968 . 101 LEU CG C 26.55 0.05 1 969 . 101 LEU CD1 C 24.86 0.05 2 970 . 101 LEU CD2 C 26.55 0.05 2 971 . 101 LEU N N 134.3 0.1 1 972 . 102 ARG H H 9.05 0.01 1 973 . 102 ARG HA H 5.61 0.01 1 974 . 102 ARG HB2 H 1.80 0.01 2 975 . 102 ARG HB3 H 1.65 0.01 2 976 . 102 ARG HG2 H 1.64 0.01 2 977 . 102 ARG HD2 H 3.09 0.01 2 978 . 102 ARG C C 176.0 0.1 1 979 . 102 ARG CA C 53.90 0.05 1 980 . 102 ARG CB C 34.78 0.05 1 981 . 102 ARG CG C 27.84 0.05 1 982 . 102 ARG CD C 43.68 0.05 1 983 . 102 ARG N N 124.20 0.1 1 984 . 103 ARG H H 7.90 0.01 1 985 . 103 ARG HA H 3.15 0.01 1 986 . 103 ARG HB2 H 1.16 0.01 2 987 . 103 ARG HG2 H 0.49 0.01 2 988 . 103 ARG HG3 H 0.47 0.01 2 989 . 103 ARG HD2 H 2.62 0.01 2 990 . 103 ARG HD3 H 2.49 0.01 2 991 . 103 ARG C C 176.7 0.1 1 992 . 103 ARG CA C 57.10 0.05 1 993 . 103 ARG CB C 30.1 0.05 1 994 . 103 ARG CG C 26.98 0.05 1 995 . 103 ARG CD C 43.18 0.05 1 996 . 103 ARG N N 125.0 0.1 1 997 . 104 ALA H H 8.36 0.01 1 998 . 104 ALA HA H 4.27 0.01 1 999 . 104 ALA HB H 1.18 0.01 1 1000 . 104 ALA C C 177.0 0.1 1 1001 . 104 ALA CA C 52.04 0.05 1 1002 . 104 ALA CB C 19.86 0.05 1 1003 . 104 ALA N N 128.0 0.1 1 1004 . 105 THR H H 8.13 0.01 1 1005 . 105 THR HA H 4.493 0.01 1 1006 . 105 THR HB H 4.123 0.01 1 1007 . 105 THR HG2 H 1.16 0.01 1 1008 . 105 THR CA C 59.35 0.05 1 1009 . 105 THR CB C 69.22 0.05 1 1010 . 105 THR CG2 C 21.58 0.05 1 1011 . 105 THR N N 116.3 0.1 1 stop_ save_