data_7058 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for calponin homology domain of human MICAL_1 ; _BMRB_accession_number 7058 _BMRB_flat_file_name bmr7058.str _Entry_type original _Submission_date 2006-04-08 _Accession_date 2006-04-10 _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 Dai Haiming . . 2 Sun Hongbin . . 3 Zhang Jiahai . . 4 Xiong shangmin . . 5 Xu Jian . . 6 Wu Jihui . . 7 Shi yunyu . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 590 "13C chemical shifts" 426 "15N chemical shifts" 115 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-07 update BMRB 'complete entry citation' 2006-06-27 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of calponin homology domain of Human MICAL-1' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17043746 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sun Hongbin . . 2 Dai Haiming . . 3 Zhang Jiahai . . 4 Jin Xianju . . 5 Xiong Shangmin . . 6 Xu Jian . . 7 Wu Jihui . . 8 Shi Yunyu . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 36 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 295 _Page_last 300 _Year 2006 _Details . loop_ _Keyword 'calponin homology domain' MICAL 'NMR structure' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'MICAL_1 CH monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'MICAL_1 CH' $calponin_homology_domain_of_human_MICAL_1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_calponin_homology_domain_of_human_MICAL_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'MICAL_1 CH' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 118 _Mol_residue_sequence ; MGHHHHHHMGSAGTQEELLR WCQEQTAGYPGVHVSDLSSS WADGLALCALVYRLQPGLLE PSELQGLGALEATAWALKVA ENELGITPVVSAQAVVAGSD PLGLIAYLSHFHSAFKSM ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -8 MET 2 -7 GLY 3 -6 HIS 4 -5 HIS 5 -4 HIS 6 -3 HIS 7 -2 HIS 8 -1 HIS 9 0 MET 10 1 GLY 11 2 SER 12 3 ALA 13 4 GLY 14 5 THR 15 6 GLN 16 7 GLU 17 8 GLU 18 9 LEU 19 10 LEU 20 11 ARG 21 12 TRP 22 13 CYS 23 14 GLN 24 15 GLU 25 16 GLN 26 17 THR 27 18 ALA 28 19 GLY 29 20 TYR 30 21 PRO 31 22 GLY 32 23 VAL 33 24 HIS 34 25 VAL 35 26 SER 36 27 ASP 37 28 LEU 38 29 SER 39 30 SER 40 31 SER 41 32 TRP 42 33 ALA 43 34 ASP 44 35 GLY 45 36 LEU 46 37 ALA 47 38 LEU 48 39 CYS 49 40 ALA 50 41 LEU 51 42 VAL 52 43 TYR 53 44 ARG 54 45 LEU 55 46 GLN 56 47 PRO 57 48 GLY 58 49 LEU 59 50 LEU 60 51 GLU 61 52 PRO 62 53 SER 63 54 GLU 64 55 LEU 65 56 GLN 66 57 GLY 67 58 LEU 68 59 GLY 69 60 ALA 70 61 LEU 71 62 GLU 72 63 ALA 73 64 THR 74 65 ALA 75 66 TRP 76 67 ALA 77 68 LEU 78 69 LYS 79 70 VAL 80 71 ALA 81 72 GLU 82 73 ASN 83 74 GLU 84 75 LEU 85 76 GLY 86 77 ILE 87 78 THR 88 79 PRO 89 80 VAL 90 81 VAL 91 82 SER 92 83 ALA 93 84 GLN 94 85 ALA 95 86 VAL 96 87 VAL 97 88 ALA 98 89 GLY 99 90 SER 100 91 ASP 101 92 PRO 102 93 LEU 103 94 GLY 104 95 LEU 105 96 ILE 106 97 ALA 107 98 TYR 108 99 LEU 109 100 SER 110 101 HIS 111 102 PHE 112 103 HIS 113 104 SER 114 105 ALA 115 106 PHE 116 107 LYS 117 108 SER 118 109 MET 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 BMRB 11085 "CH domain" 91.53 116 99.07 100.00 8.17e-69 PDB 1WYL "Solution Structure Of The Ch Domain Of Human Nedd9 Interacting Protein With Calponin Homology And Lim Domains" 91.53 116 99.07 100.00 8.17e-69 PDB 2DK9 "Solution Structure Of Calponin Homology Domain Of Human Mical-1" 100.00 118 100.00 100.00 8.29e-78 DBJ BAB13949 "unnamed protein product [Homo sapiens]" 92.37 1067 100.00 100.00 4.03e-64 DBJ BAB15124 "unnamed protein product [Homo sapiens]" 92.37 1067 100.00 100.00 3.65e-64 DBJ BAB86289 "CasL interacting molecule MICAL [Homo sapiens]" 92.37 1067 100.00 100.00 3.99e-64 DBJ BAD18727 "FLJ00407 protein [Homo sapiens]" 90.68 591 100.00 100.00 4.39e-65 DBJ BAH12301 "unnamed protein product [Homo sapiens]" 92.37 1086 100.00 100.00 4.49e-64 EMBL CAB59266 "hypothetical protein [Homo sapiens]" 92.37 646 100.00 100.00 3.46e-66 GB AAH09972 "MICAL1 protein [Homo sapiens]" 92.37 981 100.00 100.00 1.96e-64 GB AAH42144 "Microtubule associated monoxygenase, calponin and LIM domain containing 1 [Homo sapiens]" 92.37 1067 100.00 100.00 3.99e-64 GB AAH52983 "Microtubule associated monoxygenase, calponin and LIM domain containing 1 [Homo sapiens]" 92.37 1067 100.00 100.00 3.99e-64 GB AIC63549 "MICAL1, partial [synthetic construct]" 92.37 981 100.00 100.00 1.96e-64 GB EAW48341 "microtubule associated monoxygenase, calponin and LIM domain containing 1, isoform CRA_c [Homo sapiens]" 92.37 981 100.00 100.00 2.08e-64 REF NP_001152763 "protein-methionine sulfoxide oxidase MICAL1 isoform 2 [Homo sapiens]" 92.37 981 100.00 100.00 2.08e-64 REF NP_001273542 "protein-methionine sulfoxide oxidase MICAL1 isoform 3 [Homo sapiens]" 92.37 1086 100.00 100.00 4.49e-64 REF NP_073602 "protein-methionine sulfoxide oxidase MICAL1 isoform 1 [Homo sapiens]" 92.37 1067 100.00 100.00 3.99e-64 REF XP_001090339 "PREDICTED: NEDD9-interacting protein with calponin homology and LIM domains isoform 3 [Macaca mulatta]" 91.53 1066 97.22 99.07 1.03e-60 REF XP_001153132 "PREDICTED: protein-methionine sulfoxide oxidase MICAL1 isoform X1 [Pan troglodytes]" 91.53 1086 99.07 100.00 3.12e-62 SP Q8TDZ2 "RecName: Full=Protein-methionine sulfoxide oxidase MICAL1; AltName: Full=Molecule interacting with CasL protein 1; Short=MICAL-" 92.37 1067 100.00 100.00 3.99e-64 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $calponin_homology_domain_of_human_MICAL_1 Human 9606 Eukaryota Metazoa Homo sapiens 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 $calponin_homology_domain_of_human_MICAL_1 'recombinant technology' E.coli Human 'homo spains' . plasmid p28 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '15N-labeled MICAL_1 CH' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $calponin_homology_domain_of_human_MICAL_1 1.5 mM 1.4 1.6 [U-15N] 'phosphate buffer' 50 mM 49 51 . NaCl 50 mM 49 51 . D2O 10 % 9 11 . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '13C, 15N- labeled MICAL-1 CH' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $calponin_homology_domain_of_human_MICAL_1 1.5 mM 1.4 1.6 '[U-13C; U-15N]' 'phosphate buffer' 50 mM 49 51 . 'phosphate buffer' 50 mM 49 51 . D2O 10 % 9 11 . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '13C, 15N- labeled MICAL-1 CH' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $calponin_homology_domain_of_human_MICAL_1 1.5 mM '[U-13C; U-15N]' 'phosphate buffer' 50 mM . NaCl 50 mM . D2O 99.96 % . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.3 loop_ _Task 'Data analysis' stop_ _Details F.Delaglio save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3 _Details Goddard save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 _Details Brunger save_ save_Molmol _Saveframe_category software _Name Molmol _Version 2k.2 _Details Koradi save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_500MHz_spectrometer_(example) _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details 'Bruker DMX 500 MHz' save_ save_600MHz_spectrometer_(example) _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details 'Bruker DMX 600 MHz' save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HSQC _Sample_label . save_ save_CBCACONH_2 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label . save_ save_CBCANH_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _Sample_label . save_ save_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HBHACBCACONH_5 _Saveframe_category NMR_applied_experiment _Experiment_name HBHACBCACONH _Sample_label . save_ save_HCCONH-tocsy_6 _Saveframe_category NMR_applied_experiment _Experiment_name HCCONH-tocsy _Sample_label . save_ save_CCONH-tocsy_7 _Saveframe_category NMR_applied_experiment _Experiment_name CCONH-tocsy _Sample_label . save_ save_15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name 15N_NOESY _Sample_label . save_ save_13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name 13C_NOESY _Sample_label . save_ save_HNCACO_10 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACO _Sample_label . save_ save_HCCH-tocsy_11 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-tocsy _Sample_label . save_ save_HCCH-cosy_12 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-cosy _Sample_label . save_ save_1H15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_CBCACONH _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_CBCANH _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCO _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_HBHACBCACONH _Saveframe_category NMR_applied_experiment _Experiment_name HBHACBCACONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_HCCONH-tocsy _Saveframe_category NMR_applied_experiment _Experiment_name HCCONH-tocsy _BMRB_pulse_sequence_accession_number . _Details . save_ save_CCONH-tocsy _Saveframe_category NMR_applied_experiment _Experiment_name CCONH-tocsy _BMRB_pulse_sequence_accession_number . _Details . save_ save_15N_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name '15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_13C_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name '13C NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCACO _Saveframe_category NMR_applied_experiment _Experiment_name HNCACO _BMRB_pulse_sequence_accession_number . _Details . save_ save_HCCH-tocsy _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-tocsy _BMRB_pulse_sequence_accession_number . _Details . save_ save_HCCH-cosy _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-cosy _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 6.5 0.01 pH pressure 1 0.01 atm temperature 293 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label 1H15N_HSQC CBCACONH CBCANH HNCO HBHACBCACONH HCCONH-tocsy CCONH-tocsy 15N_NOESY 13C_NOESY HNCACO HCCH-tocsy HCCH-cosy stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'MICAL_1 CH' _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 0 9 MET H H 8.59 0.01 1 2 0 9 MET HA H 4.471 0.01 1 3 0 9 MET HB2 H 2.056 0.01 1 4 0 9 MET HB3 H 2.056 0.01 1 5 0 9 MET HG2 H 2.471 0.01 1 6 0 9 MET HG3 H 2.54 0.01 1 7 0 9 MET C C 176.606 0.1 1 8 0 9 MET CA C 55.398 0.1 1 9 0 9 MET CB C 32.346 0.1 1 10 0 9 MET CG C 31.955 0.1 1 11 0 9 MET N N 122.519 0.1 1 12 1 10 GLY H H 8.448 0.01 1 13 1 10 GLY HA2 H 3.997 0.01 1 14 1 10 GLY HA3 H 3.997 0.01 1 15 1 10 GLY C C 174.118 0.1 1 16 1 10 GLY CA C 45.16 0.1 1 17 1 10 GLY N N 110.335 0.1 1 18 2 11 SER H H 8.328 0.01 1 19 2 11 SER HA H 4.473 0.01 1 20 2 11 SER HB2 H 3.898 0.01 1 21 2 11 SER HB3 H 3.898 0.01 1 22 2 11 SER C C 174.639 0.1 1 23 2 11 SER CA C 58.191 0.1 1 24 2 11 SER CB C 63.748 0.1 1 25 2 11 SER N N 115.931 0.1 1 26 3 12 ALA H H 8.582 0.01 1 27 3 12 ALA HA H 4.332 0.01 1 28 3 12 ALA HB H 1.399 0.01 1 29 3 12 ALA C C 178.475 0.1 1 30 3 12 ALA CA C 52.935 0.1 1 31 3 12 ALA CB C 19.293 0.1 1 32 3 12 ALA N N 126.079 0.1 1 33 4 13 GLY H H 8.455 0.01 1 34 4 13 GLY HA2 H 4.067 0.01 1 35 4 13 GLY HA3 H 4.067 0.01 1 36 4 13 GLY C C 175.075 0.1 1 37 4 13 GLY CA C 45.447 0.1 1 38 4 13 GLY N N 108.112 0.1 1 39 5 14 THR H H 8.181 0.01 1 40 5 14 THR HA H 4.394 0.01 1 41 5 14 THR HB H 4.513 0.01 1 42 5 14 THR HG2 H 1.291 0.01 1 43 5 14 THR C C 176.416 0.1 1 44 5 14 THR CA C 62.224 0.1 1 45 5 14 THR CB C 70.049 0.1 1 46 5 14 THR CG2 C 21.783 0.1 1 47 5 14 THR N N 113.017 0.1 1 48 6 15 GLN H H 8.853 0.01 1 49 6 15 GLN HA H 4.061 0.01 1 50 6 15 GLN HB2 H 2.157 0.01 1 51 6 15 GLN HB3 H 2.048 0.01 1 52 6 15 GLN HG2 H 2.243 0.01 1 53 6 15 GLN HG3 H 2.486 0.01 1 54 6 15 GLN HE21 H 7.561 0.01 1 55 6 15 GLN HE22 H 6.8 0.01 1 56 6 15 GLN C C 177.788 0.1 1 57 6 15 GLN CA C 59.155 0.1 1 58 6 15 GLN CB C 27.902 0.1 1 59 6 15 GLN CG C 34.63 0.1 1 60 6 15 GLN N N 121.641 0.1 1 61 6 15 GLN NE2 N 110.666 0.1 1 62 7 16 GLU H H 8.507 0.01 1 63 7 16 GLU HA H 4.037 0.01 1 64 7 16 GLU HB2 H 2.027 0.01 1 65 7 16 GLU HB3 H 2.145 0.01 1 66 7 16 GLU HG2 H 2.37 0.01 1 67 7 16 GLU HG3 H 2.37 0.01 1 68 7 16 GLU C C 178.947 0.1 1 69 7 16 GLU CA C 60.2 0.1 1 70 7 16 GLU CB C 29.073 0.1 1 71 7 16 GLU CG C 36.505 0.1 1 72 7 16 GLU N N 120.574 0.1 1 73 8 17 GLU H H 7.951 0.01 1 74 8 17 GLU HA H 4.099 0.01 1 75 8 17 GLU HB2 H 2.171 0.01 1 76 8 17 GLU HB3 H 2.031 0.01 1 77 8 17 GLU HG2 H 2.332 0.01 1 78 8 17 GLU HG3 H 2.369 0.01 1 79 8 17 GLU C C 178.776 0.1 1 80 8 17 GLU CA C 59.102 0.1 1 81 8 17 GLU CB C 29.337 0.1 1 82 8 17 GLU CG C 36.185 0.1 1 83 8 17 GLU N N 120.467 0.1 1 84 9 18 LEU H H 7.953 0.01 1 85 9 18 LEU HA H 3.765 0.01 1 86 9 18 LEU HB2 H 2.003 0.01 1 87 9 18 LEU HB3 H 1.517 0.01 1 88 9 18 LEU HG H 1.466 0.01 1 89 9 18 LEU HD1 H 0.885 0.01 1 90 9 18 LEU HD2 H 0.791 0.01 1 91 9 18 LEU C C 178.656 0.1 1 92 9 18 LEU CA C 57.89 0.1 1 93 9 18 LEU CB C 41.486 0.1 1 94 9 18 LEU CG C 26.944 0.1 1 95 9 18 LEU CD1 C 26.335 0.1 1 96 9 18 LEU CD2 C 23.417 0.1 1 97 9 18 LEU N N 121.765 0.1 1 98 10 19 LEU H H 8.433 0.01 1 99 10 19 LEU HA H 4.02 0.01 1 100 10 19 LEU HB2 H 1.409 0.01 1 101 10 19 LEU HB3 H 2.038 0.01 1 102 10 19 LEU HG H 1.353 0.01 1 103 10 19 LEU HD1 H 0.877 0.01 1 104 10 19 LEU HD2 H 0.699 0.01 1 105 10 19 LEU C C 177.87 0.1 1 106 10 19 LEU CA C 58.977 0.1 1 107 10 19 LEU CB C 41 0.1 1 108 10 19 LEU CG C 26.892 0.1 1 109 10 19 LEU CD1 C 25.944 0.1 1 110 10 19 LEU CD2 C 23.466 0.1 1 111 10 19 LEU N N 120.129 0.1 1 112 11 20 ARG H H 8.018 0.01 1 113 11 20 ARG HA H 4.29 0.01 1 114 11 20 ARG HB2 H 2.007 0.01 1 115 11 20 ARG HB3 H 2.007 0.01 1 116 11 20 ARG HG2 H 1.736 0.01 1 117 11 20 ARG HG3 H 1.841 0.01 1 118 11 20 ARG HD2 H 3.303 0.01 1 119 11 20 ARG HD3 H 3.303 0.01 1 120 11 20 ARG C C 178.804 0.1 1 121 11 20 ARG CA C 59.33 0.1 1 122 11 20 ARG CB C 29.802 0.1 1 123 11 20 ARG CG C 27.162 0.1 1 124 11 20 ARG CD C 43.112 0.1 1 125 11 20 ARG N N 117.878 0.1 1 126 12 21 TRP H H 8.413 0.01 1 127 12 21 TRP HA H 4.371 0.01 1 128 12 21 TRP HB2 H 3.356 0.01 1 129 12 21 TRP HB3 H 3.356 0.01 1 130 12 21 TRP HD1 H 7.573 0.01 1 131 12 21 TRP HE1 H 10.392 0.01 1 132 12 21 TRP HE3 H 7.746 0.01 1 133 12 21 TRP HZ2 H 7.111 0.01 1 134 12 21 TRP HZ3 H 6.646 0.01 1 135 12 21 TRP C C 178.748 0.1 1 136 12 21 TRP CA C 62.654 0.1 1 137 12 21 TRP CB C 28.306 0.1 1 138 12 21 TRP N N 120.568 0.1 1 139 12 21 TRP NE1 N 131.005 0.1 1 140 13 22 CYS H H 8.91 0.01 1 141 13 22 CYS HA H 3.71 0.01 1 142 13 22 CYS HB2 H 2.865 0.01 1 143 13 22 CYS HB3 H 3.558 0.01 1 144 13 22 CYS C C 178.763 0.1 1 145 13 22 CYS CA C 65.118 0.1 1 146 13 22 CYS CB C 27.969 0.1 1 147 13 22 CYS N N 116.916 0.1 1 148 14 23 GLN H H 8.804 0.01 1 149 14 23 GLN HA H 3.633 0.01 1 150 14 23 GLN HB2 H 1.923 0.01 1 151 14 23 GLN HB3 H 2.564 0.01 1 152 14 23 GLN HG2 H 2.567 0.01 1 153 14 23 GLN HG3 H 2.363 0.01 1 154 14 23 GLN HE21 H 6.834 0.01 1 155 14 23 GLN HE22 H 7.402 0.01 1 156 14 23 GLN C C 177.741 0.1 1 157 14 23 GLN CA C 59.734 0.1 1 158 14 23 GLN CB C 27.974 0.1 1 159 14 23 GLN CG C 34.28 0.1 1 160 14 23 GLN N N 120.898 0.1 1 161 14 23 GLN NE2 N 109.691 0.1 1 162 15 24 GLU H H 8.213 0.01 1 163 15 24 GLU HA H 3.985 0.01 1 164 15 24 GLU HB2 H 2.162 0.01 1 165 15 24 GLU HB3 H 2.014 0.01 1 166 15 24 GLU HG2 H 2.448 0.01 1 167 15 24 GLU HG3 H 2.169 0.01 1 168 15 24 GLU C C 179.725 0.1 1 169 15 24 GLU CA C 59.174 0.1 1 170 15 24 GLU CB C 29.322 0.1 1 171 15 24 GLU CG C 36.211 0.1 1 172 15 24 GLU N N 119.861 0.1 1 173 16 25 GLN H H 8.036 0.01 1 174 16 25 GLN HA H 3.884 0.01 1 175 16 25 GLN HB2 H 1.18 0.01 1 176 16 25 GLN HB3 H 1.733 0.01 1 177 16 25 GLN HG2 H 1.242 0.01 1 178 16 25 GLN HG3 H 0.54 0.01 1 179 16 25 GLN HE21 H 6.614 0.01 1 180 16 25 GLN HE22 H 7.451 0.01 1 181 16 25 GLN C C 177.268 0.1 1 182 16 25 GLN CA C 56.541 0.1 1 183 16 25 GLN CB C 28.728 0.1 1 184 16 25 GLN CG C 31.168 0.1 1 185 16 25 GLN N N 114.057 0.1 1 186 16 25 GLN NE2 N 111.315 0.1 1 187 17 26 THR H H 7.071 0.01 1 188 17 26 THR HA H 4.03 0.01 1 189 17 26 THR HB H 4.19 0.01 1 190 17 26 THR HG2 H 0.999 0.01 1 191 17 26 THR C C 173.815 0.1 1 192 17 26 THR CA C 61.585 0.1 1 193 17 26 THR CB C 70.046 0.1 1 194 17 26 THR CG2 C 21.129 0.1 1 195 17 26 THR N N 102.906 0.1 1 196 18 27 ALA H H 6.899 0.01 1 197 18 27 ALA HA H 4.118 0.01 1 198 18 27 ALA HB H 1.429 0.01 1 199 18 27 ALA C C 179.141 0.1 1 200 18 27 ALA CA C 53.686 0.1 1 201 18 27 ALA CB C 18.62 0.1 1 202 18 27 ALA N N 124.066 0.1 1 203 19 28 GLY H H 8.733 0.01 1 204 19 28 GLY HA2 H 4.145 0.01 1 205 19 28 GLY HA3 H 3.675 0.01 1 206 19 28 GLY C C 174.057 0.1 1 207 19 28 GLY CA C 45.335 0.1 1 208 19 28 GLY N N 110.963 0.1 1 209 20 29 TYR H H 7.873 0.01 1 210 20 29 TYR HA H 4.527 0.01 1 211 20 29 TYR HB2 H 2.714 0.01 1 212 20 29 TYR HB3 H 2.837 0.01 1 213 20 29 TYR HD1 H 6.525 0.01 1 214 20 29 TYR HD2 H 6.953 0.01 1 215 20 29 TYR HE1 H 7.481 0.01 1 216 20 29 TYR HE2 H 7.662 0.01 1 217 20 29 TYR CA C 56.602 0.1 1 218 20 29 TYR CB C 38.901 0.1 1 219 20 29 TYR N N 125.71 0.1 1 220 21 30 PRO HA H 4.171 0.01 1 221 21 30 PRO HB2 H 1.739 0.01 1 222 21 30 PRO HB3 H 2.089 0.01 1 223 21 30 PRO HG2 H 2.652 0.01 1 224 21 30 PRO HG3 H 2.652 0.01 1 225 21 30 PRO HD2 H 2.417 0.01 1 226 21 30 PRO HD3 H 3.497 0.01 1 227 21 30 PRO C C 177.141 0.1 1 228 21 30 PRO CA C 63.921 0.1 1 229 21 30 PRO CB C 31.335 0.1 1 230 21 30 PRO CG C 30.852 0.1 1 231 21 30 PRO CD C 50.262 0.1 1 232 22 31 GLY H H 8.584 0.01 1 233 22 31 GLY HA2 H 3.658 0.01 1 234 22 31 GLY HA3 H 4.123 0.01 1 235 22 31 GLY C C 174.15 0.1 1 236 22 31 GLY CA C 45.235 0.1 1 237 22 31 GLY N N 109.585 0.1 1 238 23 32 VAL H H 7.437 0.01 1 239 23 32 VAL HA H 3.872 0.01 1 240 23 32 VAL HB H 1.997 0.01 1 241 23 32 VAL HG1 H 0.701 0.01 1 242 23 32 VAL HG2 H 0.708 0.01 1 243 23 32 VAL C C 175.075 0.1 1 244 23 32 VAL CA C 61.742 0.1 1 245 23 32 VAL CB C 33.145 0.1 1 246 23 32 VAL CG1 C 23.328 0.1 1 247 23 32 VAL CG2 C 21.384 0.1 1 248 23 32 VAL N N 120.016 0.1 1 249 24 33 HIS H H 8.897 0.01 1 250 24 33 HIS HA H 4.558 0.01 1 251 24 33 HIS HB2 H 3.061 0.01 1 252 24 33 HIS HB3 H 3.061 0.01 1 253 24 33 HIS C C 173.114 0.1 1 254 24 33 HIS CA C 54.936 0.1 1 255 24 33 HIS CB C 29.079 0.1 1 256 24 33 HIS N N 126.455 0.1 1 257 25 34 VAL H H 8.91 0.01 1 258 25 34 VAL HA H 3.607 0.01 1 259 25 34 VAL HB H 1.726 0.01 1 260 25 34 VAL HG1 H 0.967 0.01 1 261 25 34 VAL HG2 H 0.209 0.01 1 262 25 34 VAL C C 175.543 0.1 1 263 25 34 VAL CA C 63.698 0.1 1 264 25 34 VAL CB C 31.097 0.1 1 265 25 34 VAL CG1 C 22.177 0.1 1 266 25 34 VAL CG2 C 22.07 0.1 1 267 25 34 VAL N N 125.764 0.1 1 268 26 35 SER H H 8.546 0.01 1 269 26 35 SER HA H 4.503 0.01 1 270 26 35 SER HB2 H 3.591 0.01 1 271 26 35 SER HB3 H 3.975 0.01 1 272 26 35 SER C C 172.583 0.1 1 273 26 35 SER CA C 57.261 0.1 1 274 26 35 SER CB C 65.053 0.1 1 275 26 35 SER N N 122.389 0.1 1 276 27 36 ASP H H 8.017 0.01 1 277 27 36 ASP HA H 4.615 0.01 1 278 27 36 ASP HB2 H 3.081 0.01 1 279 27 36 ASP HB3 H 3.179 0.01 1 280 27 36 ASP C C 174.753 0.1 1 281 27 36 ASP CA C 53.198 0.1 1 282 27 36 ASP CB C 41.841 0.1 1 283 27 36 ASP N N 120.554 0.1 1 284 28 37 LEU H H 8.319 0.01 1 285 28 37 LEU HA H 4.871 0.01 1 286 28 37 LEU HB2 H 1.735 0.01 1 287 28 37 LEU HB3 H 1.735 0.01 1 288 28 37 LEU HG H 1.669 0.01 1 289 28 37 LEU HD1 H 0.799 0.01 1 290 28 37 LEU HD2 H 0.997 0.01 1 291 28 37 LEU C C 175.116 0.1 1 292 28 37 LEU CA C 53.458 0.1 1 293 28 37 LEU CB C 40.947 0.1 1 294 28 37 LEU CG C 26.739 0.1 1 295 28 37 LEU CD1 C 23.12 0.1 1 296 28 37 LEU CD2 C 26.367 0.1 1 297 28 37 LEU N N 116.425 0.1 1 298 29 38 SER H H 8.7 0.01 1 299 29 38 SER HA H 4.616 0.01 1 300 29 38 SER HB2 H 3.851 0.01 1 301 29 38 SER HB3 H 3.962 0.01 1 302 29 38 SER C C 176.236 0.1 1 303 29 38 SER CA C 57.996 0.1 1 304 29 38 SER CB C 62.961 0.1 1 305 29 38 SER N N 111.009 0.1 1 306 30 39 SER H H 9.046 0.01 1 307 30 39 SER HA H 4.472 0.01 1 308 30 39 SER HB2 H 4.135 0.01 1 309 30 39 SER HB3 H 4.135 0.01 1 310 30 39 SER C C 177.24 0.1 1 311 30 39 SER CA C 62.172 0.1 1 312 30 39 SER CB C 63.723 0.1 1 313 30 39 SER N N 126.59 0.1 1 314 31 40 SER H H 10.791 0.1 1 315 31 40 SER HA H 4.441 0.01 1 316 31 40 SER HB2 H 3.845 0.01 1 317 31 40 SER HB3 H 3.888 0.01 1 318 31 40 SER C C 173.623 0.1 1 319 31 40 SER CA C 60.89 0.1 1 320 31 40 SER CB C 63.855 0.1 1 321 31 40 SER N N 121.296 0.1 1 322 32 41 TRP H H 7.981 0.01 1 323 32 41 TRP HA H 4.489 0.01 1 324 32 41 TRP HB2 H 2.981 0.01 1 325 32 41 TRP HB3 H 3.513 0.01 1 326 32 41 TRP HD1 H 6.982 0.01 1 327 32 41 TRP HE1 H 10.339 0.01 1 328 32 41 TRP HE3 H 7.594 0.01 1 329 32 41 TRP HZ2 H 7.064 0.01 1 330 32 41 TRP HZ3 H 6.537 0.01 1 331 32 41 TRP HH2 H 6.636 0.01 1 332 32 41 TRP C C 176.133 0.1 1 333 32 41 TRP CA C 56.848 0.1 1 334 32 41 TRP CB C 29.274 0.1 1 335 32 41 TRP N N 120.182 0.1 1 336 32 41 TRP NE1 N 127.757 0.1 1 337 33 42 ALA H H 7.249 0.01 1 338 33 42 ALA HA H 4.393 0.01 1 339 33 42 ALA HB H 1.671 0.01 1 340 33 42 ALA C C 177.072 0.1 1 341 33 42 ALA CA C 54.366 0.1 1 342 33 42 ALA CB C 19.955 0.1 1 343 33 42 ALA N N 120.946 0.1 1 344 34 43 ASP H H 7.631 0.01 1 345 34 43 ASP HA H 4.863 0.01 1 346 34 43 ASP HB2 H 2.582 0.01 1 347 34 43 ASP HB3 H 3.253 0.01 1 348 34 43 ASP C C 176.629 0.1 1 349 34 43 ASP CA C 52.299 0.1 1 350 34 43 ASP CB C 40.253 0.1 1 351 34 43 ASP N N 112.675 0.1 1 352 35 44 GLY H H 7.43 0.01 1 353 35 44 GLY HA2 H 4.287 0.01 1 354 35 44 GLY HA3 H 3.882 0.01 1 355 35 44 GLY C C 175.031 0.1 1 356 35 44 GLY CA C 48.02 0.1 1 357 35 44 GLY N N 106.419 0.1 1 358 36 45 LEU H H 7.685 0.01 1 359 36 45 LEU HA H 3.949 0.01 1 360 36 45 LEU HB2 H 1.24 0.01 1 361 36 45 LEU HB3 H 1.81 0.01 1 362 36 45 LEU HG H 1.537 0.01 1 363 36 45 LEU HD1 H 0.837 0.01 1 364 36 45 LEU HD2 H 0.924 0.01 1 365 36 45 LEU C C 178.997 0.1 1 366 36 45 LEU CA C 58.093 0.1 1 367 36 45 LEU CB C 41.179 0.1 1 368 36 45 LEU CG C 26.892 0.1 1 369 36 45 LEU CD1 C 22.252 0.1 1 370 36 45 LEU CD2 C 24.995 0.1 1 371 36 45 LEU N N 119.79 0.1 1 372 37 46 ALA H H 8.835 0.01 1 373 37 46 ALA HA H 3.617 0.01 1 374 37 46 ALA HB H 0.389 0.01 1 375 37 46 ALA C C 178.822 0.1 1 376 37 46 ALA CA C 55.385 0.1 1 377 37 46 ALA CB C 17.804 0.1 1 378 37 46 ALA N N 121.745 0.1 1 379 38 47 LEU H H 8.593 0.01 1 380 38 47 LEU HA H 4.196 0.01 1 381 38 47 LEU HB2 H 1.598 0.01 1 382 38 47 LEU HB3 H 2.093 0.01 1 383 38 47 LEU HG H 2.238 0.01 1 384 38 47 LEU HD1 H 1.219 0.01 1 385 38 47 LEU HD2 H 1.072 0.01 1 386 38 47 LEU C C 179.024 0.1 1 387 38 47 LEU CA C 58.188 0.1 1 388 38 47 LEU CB C 42.462 0.1 1 389 38 47 LEU CG C 27.925 0.1 1 390 38 47 LEU CD1 C 26.254 0.1 1 391 38 47 LEU CD2 C 24.439 0.1 1 392 38 47 LEU N N 118.733 0.1 1 393 39 48 CYS H H 7.634 0.01 1 394 39 48 CYS HA H 4.137 0.01 1 395 39 48 CYS HB2 H 3.265 0.01 1 396 39 48 CYS HB3 H 2.554 0.01 1 397 39 48 CYS C C 175.834 0.1 1 398 39 48 CYS CA C 64.991 0.1 1 399 39 48 CYS CB C 26.561 0.1 1 400 39 48 CYS N N 116.22 0.1 1 401 40 49 ALA H H 8.297 0.01 1 402 40 49 ALA HA H 3.233 0.01 1 403 40 49 ALA HB H 0.848 0.01 1 404 40 49 ALA C C 178.968 0.1 1 405 40 49 ALA CA C 54.841 0.1 1 406 40 49 ALA CB C 18.645 0.1 1 407 40 49 ALA N N 121.692 0.1 1 408 41 50 LEU H H 7.975 0.01 1 409 41 50 LEU HA H 3.634 0.01 1 410 41 50 LEU HB2 H 1.443 0.01 1 411 41 50 LEU HB3 H 1.709 0.01 1 412 41 50 LEU HG H 1.28 0.01 1 413 41 50 LEU HD1 H 0.541 0.01 1 414 41 50 LEU HD2 H 0.256 0.01 1 415 41 50 LEU C C 177.694 0.1 1 416 41 50 LEU CA C 57.917 0.1 1 417 41 50 LEU CB C 42.492 0.1 1 418 41 50 LEU CG C 26.395 0.1 1 419 41 50 LEU CD1 C 24.248 0.1 1 420 41 50 LEU CD2 C 24.923 0.1 1 421 41 50 LEU N N 118.95 0.1 1 422 42 51 VAL H H 7.726 0.01 1 423 42 51 VAL HA H 3.495 0.01 1 424 42 51 VAL HB H 2.192 0.01 1 425 42 51 VAL HG1 H 0.87 0.01 1 426 42 51 VAL HG2 H 1.171 0.01 1 427 42 51 VAL C C 177.096 0.1 1 428 42 51 VAL CA C 66.7 0.1 1 429 42 51 VAL CB C 31.366 0.1 1 430 42 51 VAL CG1 C 22.143 0.1 1 431 42 51 VAL CG2 C 22.593 0.1 1 432 42 51 VAL N N 114.781 0.1 1 433 43 52 TYR H H 8.358 0.01 1 434 43 52 TYR HA H 4.247 0.01 1 435 43 52 TYR HB2 H 3.171 0.01 1 436 43 52 TYR HB3 H 3.171 0.01 1 437 43 52 TYR HD1 H 7.331 0.01 1 438 43 52 TYR HD2 H 7.331 0.01 1 439 43 52 TYR HE1 H 6.926 0.01 1 440 43 52 TYR HE2 H 6.926 0.01 1 441 43 52 TYR C C 177.872 0.1 1 442 43 52 TYR CA C 61.155 0.1 1 443 43 52 TYR CB C 38.324 0.1 1 444 43 52 TYR N N 117.906 0.1 1 445 44 53 ARG H H 8.088 0.01 1 446 44 53 ARG HA H 4.046 0.01 1 447 44 53 ARG HB2 H 1.93 0.01 1 448 44 53 ARG HB3 H 2.149 0.01 1 449 44 53 ARG HG2 H 1.658 0.01 1 450 44 53 ARG HG3 H 1.966 0.01 1 451 44 53 ARG HD2 H 3.346 0.01 1 452 44 53 ARG HD3 H 3.346 0.01 1 453 44 53 ARG C C 178.413 0.1 1 454 44 53 ARG CA C 57.025 0.1 1 455 44 53 ARG CB C 29.296 0.1 1 456 44 53 ARG CG C 27.211 0.1 1 457 44 53 ARG CD C 42.533 0.1 1 458 44 53 ARG N N 117.973 0.1 1 459 45 54 LEU H H 7.523 0.01 1 460 45 54 LEU HA H 4.166 0.01 1 461 45 54 LEU HB2 H 1.105 0.01 1 462 45 54 LEU HB3 H 1.635 0.01 1 463 45 54 LEU HG H 1.834 0.01 1 464 45 54 LEU HD1 H 0.715 0.01 1 465 45 54 LEU HD2 H 0.757 0.01 1 466 45 54 LEU C C 176.922 0.1 1 467 45 54 LEU CA C 55.895 0.1 1 468 45 54 LEU CB C 42.016 0.1 1 469 45 54 LEU CG C 26.776 0.1 1 470 45 54 LEU CD1 C 26.342 0.1 1 471 45 54 LEU CD2 C 22.355 0.1 1 472 45 54 LEU N N 117.499 0.1 1 473 46 55 GLN H H 7.936 0.01 1 474 46 55 GLN HA H 4.807 0.01 1 475 46 55 GLN HB2 H 2.213 0.01 1 476 46 55 GLN HB3 H 2.17 0.01 1 477 46 55 GLN HE21 H 7.466 0.01 1 478 46 55 GLN HE22 H 6.649 0.01 1 479 46 55 GLN CA C 52.798 0.1 1 480 46 55 GLN CB C 29.691 0.1 1 481 46 55 GLN CG C 34.171 0.1 1 482 46 55 GLN N N 119.757 0.1 1 483 46 55 GLN NE2 N 111.125 0.1 1 484 47 56 PRO HA H 4.428 0.01 1 485 47 56 PRO HB2 H 1.899 0.01 1 486 47 56 PRO HB3 H 2.187 0.01 1 487 47 56 PRO HG2 H 1.996 0.01 1 488 47 56 PRO HG3 H 1.996 0.01 1 489 47 56 PRO HD2 H 3.498 0.01 1 490 47 56 PRO HD3 H 3.654 0.01 1 491 47 56 PRO C C 178.188 0.1 1 492 47 56 PRO CA C 63.87 0.01 1 493 47 56 PRO CB C 31.779 0.1 1 494 47 56 PRO CG C 27.085 0.1 1 495 47 56 PRO CD C 50.262 0.1 1 496 48 57 GLY H H 8.457 0.01 1 497 48 57 GLY HA2 H 4.042 0.01 1 498 48 57 GLY HA3 H 4.042 0.01 1 499 48 57 GLY C C 174.801 0.1 1 500 48 57 GLY CA C 45.377 0.1 1 501 48 57 GLY N N 108.813 0.1 1 502 49 58 LEU H H 8.076 0.01 1 503 49 58 LEU HA H 4.514 0.01 1 504 49 58 LEU HB2 H 1.769 0.01 1 505 49 58 LEU HB3 H 1.957 0.01 1 506 49 58 LEU HG H 1.778 0.01 1 507 49 58 LEU HD1 H 0.904 0.01 1 508 49 58 LEU HD2 H 0.918 0.01 1 509 49 58 LEU C C 176.463 0.1 1 510 49 58 LEU CA C 55.099 0.1 1 511 49 58 LEU CB C 42.958 0.1 1 512 49 58 LEU CG C 26.731 0.1 1 513 49 58 LEU CD1 C 23.543 0.1 1 514 49 58 LEU CD2 C 25.684 0.1 1 515 49 58 LEU N N 121.443 0.1 1 516 50 59 LEU H H 8.037 0.01 1 517 50 59 LEU HA H 4.409 0.01 1 518 50 59 LEU HB2 H 1.575 0.01 1 519 50 59 LEU HB3 H 1.626 0.01 1 520 50 59 LEU HG H 1.612 0.01 1 521 50 59 LEU HD1 H 0.767 0.01 1 522 50 59 LEU HD2 H 0.809 0.01 1 523 50 59 LEU C C 175.914 0.1 1 524 50 59 LEU CA C 54.551 0.1 1 525 50 59 LEU CB C 42.734 0.1 1 526 50 59 LEU CG C 26.987 0.1 1 527 50 59 LEU CD1 C 23.974 0.1 1 528 50 59 LEU CD2 C 25.085 0.1 1 529 50 59 LEU N N 120.698 0.1 1 530 51 60 GLU H H 8.557 0.01 1 531 51 60 GLU HA H 4.374 0.01 1 532 51 60 GLU HB2 H 1.84 0.01 1 533 51 60 GLU HB3 H 1.963 0.01 1 534 51 60 GLU HG2 H 2.182 0.01 1 535 51 60 GLU HG3 H 2.182 0.01 1 536 51 60 GLU CA C 54.091 0.1 1 537 51 60 GLU CB C 29.491 0.1 1 538 51 60 GLU CG C 35.791 0.1 1 539 51 60 GLU N N 123.746 0.1 1 540 52 61 PRO HA H 4.173 0.01 1 541 52 61 PRO HB2 H 1.989 0.01 1 542 52 61 PRO HB3 H 2.09 0.01 1 543 52 61 PRO HG2 H 1.444 0.01 1 544 52 61 PRO HG3 H 1.633 0.01 1 545 52 61 PRO HD2 H 3.679 0.01 1 546 52 61 PRO HD3 H 3.679 0.01 1 547 52 61 PRO C C 178.657 0.1 1 548 52 61 PRO CA C 64.234 0.1 1 549 52 61 PRO CB C 31.636 0.1 1 550 52 61 PRO CG C 27.469 0.1 1 551 52 61 PRO CD C 50.2 0.1 1 552 53 62 SER H H 8.549 0.01 1 553 53 62 SER HA H 3.881 0.01 1 554 53 62 SER HB2 H 4.104 0.01 1 555 53 62 SER HB3 H 4.104 0.01 1 556 53 62 SER C C 176.354 0.1 1 557 53 62 SER CA C 60.663 0.1 1 558 53 62 SER CB C 62.32 0.01 1 559 53 62 SER N N 115.64 0.1 1 560 54 63 GLU H H 8.383 0.01 1 561 54 63 GLU HA H 4.173 0.01 1 562 54 63 GLU HB2 H 2.064 0.01 1 563 54 63 GLU HB3 H 2.064 0.01 1 564 54 63 GLU HG2 H 2.211 0.01 1 565 54 63 GLU HG3 H 2.279 0.01 1 566 54 63 GLU C C 177.454 0.1 1 567 54 63 GLU CA C 57.647 0.1 1 568 54 63 GLU CB C 29.203 0.1 1 569 54 63 GLU CG C 36.757 0.1 1 570 54 63 GLU N N 120.765 0.1 1 571 55 64 LEU H H 7.322 0.01 1 572 55 64 LEU HA H 4.044 0.01 1 573 55 64 LEU HB2 H 1.535 0.01 1 574 55 64 LEU HB3 H 1.535 0.01 1 575 55 64 LEU HG H 1.38 0.01 1 576 55 64 LEU HD1 H 0.353 0.01 1 577 55 64 LEU HD2 H 0.622 0.01 1 578 55 64 LEU C C 178.121 0.1 1 579 55 64 LEU CA C 55.758 0.1 1 580 55 64 LEU CB C 41.912 0.1 1 581 55 64 LEU CG C 26.778 0.1 1 582 55 64 LEU CD1 C 23.1 0.1 1 583 55 64 LEU CD2 C 25.056 0.1 1 584 55 64 LEU N N 119.208 0.1 1 585 56 65 GLN H H 7.526 0.01 1 586 56 65 GLN HA H 4.002 0.01 1 587 56 65 GLN HB2 H 2.05 0.01 1 588 56 65 GLN HB3 H 2.05 0.01 1 589 56 65 GLN HG2 H 2.381 0.01 1 590 56 65 GLN HG3 H 2.381 0.01 1 591 56 65 GLN HE21 H 6.793 0.01 1 592 56 65 GLN HE22 H 7.532 0.01 1 593 56 65 GLN C C 176.902 0.1 1 594 56 65 GLN CA C 57.656 0.1 1 595 56 65 GLN CB C 28.322 0.1 1 596 56 65 GLN CG C 33.689 0.1 1 597 56 65 GLN N N 116.913 0.1 1 598 56 65 GLN NE2 N 111.668 0.1 1 599 57 66 GLY H H 8.301 0.01 1 600 57 66 GLY HA2 H 3.884 0.01 1 601 57 66 GLY HA3 H 4.033 0.01 1 602 57 66 GLY C C 174.658 0.1 1 603 57 66 GLY CA C 45.184 0.1 1 604 57 66 GLY N N 108.639 0.1 1 605 58 67 LEU H H 7.437 0.01 1 606 58 67 LEU HA H 4.386 0.01 1 607 58 67 LEU HB2 H 1.592 0.01 1 608 58 67 LEU HB3 H 1.883 0.01 1 609 58 67 LEU HG H 1.732 0.01 1 610 58 67 LEU HD1 H 0.789 0.01 1 611 58 67 LEU HD2 H 0.8 0.01 1 612 58 67 LEU C C 178.177 0.1 1 613 58 67 LEU CA C 54.995 0.1 1 614 58 67 LEU CB C 42.836 0.1 1 615 58 67 LEU CG C 26.895 0.1 1 616 58 67 LEU CD1 C 25.887 0.1 1 617 58 67 LEU CD2 C 22.427 0.1 1 618 58 67 LEU N N 120.609 0.1 1 619 59 68 GLY H H 8.451 0.01 1 620 59 68 GLY HA2 H 4.188 0.01 1 621 59 68 GLY HA3 H 4.188 0.01 1 622 59 68 GLY C C 173.282 0.1 1 623 59 68 GLY CA C 44.223 0.1 1 624 59 68 GLY N N 108.898 0.1 1 625 60 69 ALA H H 8.355 0.01 1 626 60 69 ALA HA H 4.147 0.01 1 627 60 69 ALA HB H 1.615 0.01 1 628 60 69 ALA C C 180.871 0.1 1 629 60 69 ALA CA C 55.755 0.1 1 630 60 69 ALA CB C 20.061 0.1 1 631 60 69 ALA N N 121.876 0.1 1 632 61 70 LEU H H 8.76 0.01 1 633 61 70 LEU HA H 3.986 0.01 1 634 61 70 LEU HB2 H 1.692 0.01 1 635 61 70 LEU HB3 H 1.753 0.01 1 636 61 70 LEU HG H 1.676 0.01 1 637 61 70 LEU HD1 H 0.935 0.01 1 638 61 70 LEU HD2 H 0.944 0.01 1 639 61 70 LEU C C 178.516 0.1 1 640 61 70 LEU CA C 58.548 0.1 1 641 61 70 LEU CB C 41.518 0.1 1 642 61 70 LEU CG C 27.023 0.1 1 643 61 70 LEU CD1 C 23.7 0.1 1 644 61 70 LEU CD2 C 24.538 0.1 1 645 61 70 LEU N N 120.159 0.1 1 646 62 71 GLU H H 8.368 0.01 1 647 62 71 GLU HA H 4.099 0.01 1 648 62 71 GLU HB2 H 2.03 0.01 1 649 62 71 GLU HB3 H 2.185 0.01 1 650 62 71 GLU HG2 H 2.36 0.01 1 651 62 71 GLU HG3 H 2.504 0.01 1 652 62 71 GLU C C 179.955 0.1 1 653 62 71 GLU CA C 60.072 0.1 1 654 62 71 GLU CB C 29.565 0.1 1 655 62 71 GLU CG C 37.25 0.1 1 656 62 71 GLU N N 118.643 0.1 1 657 63 72 ALA H H 9.094 0.01 1 658 63 72 ALA HA H 4.109 0.01 1 659 63 72 ALA HB H 1.511 0.01 1 660 63 72 ALA C C 178.606 0.1 1 661 63 72 ALA CA C 55.84 0.1 1 662 63 72 ALA CB C 17.928 0.1 1 663 63 72 ALA N N 124.159 0.1 1 664 64 73 THR H H 8.06 0.01 1 665 64 73 THR HA H 3.88 0.01 1 666 64 73 THR HB H 4.307 0.01 1 667 64 73 THR HG2 H 1.335 0.01 1 668 64 73 THR C C 176.076 0.1 1 669 64 73 THR CA C 68.112 0.1 1 670 64 73 THR CB C 68.052 0.1 1 671 64 73 THR CG2 C 21.999 0.1 1 672 64 73 THR N N 114.407 0.1 1 673 65 74 ALA H H 8.735 0.01 1 674 65 74 ALA HA H 4.03 0.01 1 675 65 74 ALA HB H 1.546 0.01 1 676 65 74 ALA C C 180.426 0.1 1 677 65 74 ALA CA C 55.499 0.1 1 678 65 74 ALA CB C 18.415 0.1 1 679 65 74 ALA N N 121.618 0.1 1 680 66 75 TRP H H 8.234 0.01 1 681 66 75 TRP HA H 4.32 0.01 1 682 66 75 TRP HB2 H 3.379 0.01 1 683 66 75 TRP HB3 H 3.654 0.01 1 684 66 75 TRP HD1 H 7.245 0.01 1 685 66 75 TRP HE1 H 10.303 0.01 1 686 66 75 TRP HE3 H 7.740 0.01 1 687 66 75 TRP HZ2 H 7.503 0.01 1 688 66 75 TRP HZ3 H 6.940 0.01 1 689 66 75 TRP C C 177.298 0.1 1 690 66 75 TRP CA C 61.158 0.1 1 691 66 75 TRP CB C 28.558 0.1 1 692 66 75 TRP N N 120.458 0.1 1 693 66 75 TRP NE1 N 128.569 0.1 1 694 67 76 ALA H H 8.249 0.01 1 695 67 76 ALA HA H 3.792 0.01 1 696 67 76 ALA HB H 1.803 0.01 1 697 67 76 ALA C C 179.647 0.1 1 698 67 76 ALA CA C 55.816 0.1 1 699 67 76 ALA CB C 18.814 0.1 1 700 67 76 ALA N N 121.474 0.1 1 701 68 77 LEU H H 8.516 0.01 1 702 68 77 LEU HA H 4.224 0.01 1 703 68 77 LEU HB2 H 1.89 0.01 1 704 68 77 LEU HB3 H 1.557 0.01 1 705 68 77 LEU HG H 1.966 0.01 1 706 68 77 LEU HD1 H 0.707 0.01 1 707 68 77 LEU HD2 H 0.86 0.01 1 708 68 77 LEU C C 181.716 0.1 1 709 68 77 LEU CA C 57.971 0.1 1 710 68 77 LEU CB C 42.192 0.1 1 711 68 77 LEU CG C 28.127 0.1 1 712 68 77 LEU CD1 C 23.932 0.1 1 713 68 77 LEU CD2 C 25.06 0.1 1 714 68 77 LEU N N 115.918 0.1 1 715 69 78 LYS H H 7.941 0.01 1 716 69 78 LYS HA H 4.291 0.01 1 717 69 78 LYS HB2 H 1.962 0.01 1 718 69 78 LYS HB3 H 2.03 0.01 1 719 69 78 LYS HG2 H 1.354 0.01 1 720 69 78 LYS HG3 H 1.529 0.01 1 721 69 78 LYS HD2 H 1.718 0.01 1 722 69 78 LYS HD3 H 1.718 0.01 1 723 69 78 LYS HE2 H 2.951 0.01 1 724 69 78 LYS HE3 H 2.951 0.01 1 725 69 78 LYS C C 178.494 0.1 1 726 69 78 LYS CA C 59.158 0.1 1 727 69 78 LYS CB C 31.85 0.1 1 728 69 78 LYS CG C 24.407 0.1 1 729 69 78 LYS CD C 28.813 0.1 1 730 69 78 LYS CE C 41.728 0.1 1 731 69 78 LYS N N 122.33 0.1 1 732 70 79 VAL H H 8.447 0.01 1 733 70 79 VAL HA H 3.663 0.01 1 734 70 79 VAL HB H 1.605 0.01 1 735 70 79 VAL HG1 H 0.358 0.01 1 736 70 79 VAL HG2 H 0.648 0.01 1 737 70 79 VAL C C 179.101 0.1 1 738 70 79 VAL CA C 66.181 0.1 1 739 70 79 VAL CB C 31.655 0.1 1 740 70 79 VAL CG1 C 21.651 0.1 1 741 70 79 VAL CG2 C 22.023 0.1 1 742 70 79 VAL N N 120.775 0.1 1 743 71 80 ALA H H 8.962 0.01 1 744 71 80 ALA HA H 3.983 0.01 1 745 71 80 ALA HB H 1.7 0.01 1 746 71 80 ALA C C 179.746 0.1 1 747 71 80 ALA CA C 55.201 0.1 1 748 71 80 ALA CB C 18.728 0.1 1 749 71 80 ALA N N 121.67 0.1 1 750 72 81 GLU H H 7.56 0.01 1 751 72 81 GLU HA H 4.047 0.01 1 752 72 81 GLU HB2 H 2.012 0.01 1 753 72 81 GLU HB3 H 2.243 0.01 1 754 72 81 GLU HG2 H 2.056 0.01 1 755 72 81 GLU HG3 H 2.171 0.01 1 756 72 81 GLU C C 178.306 0.1 1 757 72 81 GLU CA C 59.352 0.1 1 758 72 81 GLU CB C 30.203 0.1 1 759 72 81 GLU CG C 35.9 0.1 1 760 72 81 GLU N N 118.202 0.1 1 761 73 82 ASN H H 8.583 0.01 1 762 73 82 ASN HA H 4.408 0.01 1 763 73 82 ASN HB2 H 2.844 0.01 1 764 73 82 ASN HB3 H 2.844 0.01 1 765 73 82 ASN HD21 H 6.994 0.01 1 766 73 82 ASN HD22 H 7.67 0.01 1 767 73 82 ASN C C 176.908 0.1 1 768 73 82 ASN CA C 56.273 0.1 1 769 73 82 ASN CB C 39.137 0.1 1 770 73 82 ASN N N 117.011 0.1 1 771 73 82 ASN ND2 N 111.755 0.1 1 772 74 83 GLU H H 8.998 0.01 1 773 74 83 GLU HA H 4.66 0.01 1 774 74 83 GLU HB2 H 1.886 0.01 1 775 74 83 GLU HB3 H 2.162 0.01 1 776 74 83 GLU HG2 H 2.317 0.01 1 777 74 83 GLU HG3 H 2.317 0.01 1 778 74 83 GLU C C 177.824 0.1 1 779 74 83 GLU CA C 56.559 0.1 1 780 74 83 GLU CB C 29.785 0.1 1 781 74 83 GLU CG C 35.68 0.1 1 782 74 83 GLU N N 114.178 0.1 1 783 75 84 LEU H H 6.877 0.01 1 784 75 84 LEU HA H 4.787 0.01 1 785 75 84 LEU HB2 H 1.87 0.01 1 786 75 84 LEU HB3 H 2.37 0.01 1 787 75 84 LEU HG H 1.582 0.01 1 788 75 84 LEU HD1 H 0.892 0.01 1 789 75 84 LEU HD2 H 0.957 0.01 1 790 75 84 LEU C C 176.985 0.1 1 791 75 84 LEU CA C 54.474 0.1 1 792 75 84 LEU CB C 42.677 0.1 1 793 75 84 LEU CG C 27.615 0.1 1 794 75 84 LEU CD1 C 23.443 0.1 1 795 75 84 LEU CD2 C 26.634 0.1 1 796 75 84 LEU N N 114.478 0.1 1 797 76 85 GLY H H 7.167 0.01 1 798 76 85 GLY HA2 H 3.935 0.01 1 799 76 85 GLY HA3 H 3.935 0.01 1 800 76 85 GLY C C 174.387 0.1 1 801 76 85 GLY CA C 46.511 0.1 1 802 76 85 GLY N N 107.319 0.1 1 803 77 86 ILE H H 7.878 0.01 1 804 77 86 ILE HA H 4.024 0.01 1 805 77 86 ILE HB H 1.378 0.01 1 806 77 86 ILE HG12 H 0.868 0.01 1 807 77 86 ILE HG13 H 0.552 0.01 1 808 77 86 ILE HG2 H 0.235 0.01 1 809 77 86 ILE HD1 H 0.063 0.01 1 810 77 86 ILE C C 175.345 0.1 1 811 77 86 ILE CA C 58.353 0.1 1 812 77 86 ILE CB C 36.32 0.1 1 813 77 86 ILE CG1 C 25.282 0.1 1 814 77 86 ILE CG2 C 16.928 0.1 1 815 77 86 ILE CD1 C 9.802 0.1 1 816 77 86 ILE N N 121.497 0.1 1 817 78 87 THR H H 8.283 0.01 1 818 78 87 THR HA H 4.257 0.01 1 819 78 87 THR HB H 4.027 0.01 1 820 78 87 THR HG2 H 1.252 0.01 1 821 78 87 THR CA C 61.063 0.1 1 822 78 87 THR CB C 69.254 0.1 1 823 78 87 THR CG2 C 21.332 0.1 1 824 78 87 THR N N 126.239 0.1 1 825 79 88 PRO HA H 4.57 0.01 1 826 79 88 PRO HB2 H 1.973 0.01 1 827 79 88 PRO HB3 H 2.116 0.01 1 828 79 88 PRO HG2 H 2.137 0.01 1 829 79 88 PRO HG3 H 2.137 0.01 1 830 79 88 PRO HD2 H 3.735 0.01 1 831 79 88 PRO HD3 H 3.735 0.01 1 832 79 88 PRO C C 176.765 0.1 1 833 79 88 PRO CA C 63.49 0.1 1 834 79 88 PRO CB C 30.899 0.1 1 835 79 88 PRO CG C 27.662 0.1 1 836 79 88 PRO CD C 51.278 0.1 1 837 80 89 VAL H H 7.223 0.01 1 838 80 89 VAL HA H 4.154 0.01 1 839 80 89 VAL HB H 2.123 0.01 1 840 80 89 VAL HG1 H 1.001 0.01 1 841 80 89 VAL HG2 H 1 0.01 1 842 80 89 VAL C C 174.103 0.1 1 843 80 89 VAL CA C 62.514 0.1 1 844 80 89 VAL CB C 33.144 0.1 1 845 80 89 VAL CG1 C 20.262 0.1 1 846 80 89 VAL CG2 C 21.547 0.1 1 847 80 89 VAL N N 119.461 0.1 1 848 81 90 VAL H H 6.97 0.01 1 849 81 90 VAL HA H 4.541 0.01 1 850 81 90 VAL HB H 1.794 0.01 1 851 81 90 VAL HG1 H 0.589 0.01 1 852 81 90 VAL HG2 H 0.747 0.01 1 853 81 90 VAL C C 173.457 0.1 1 854 81 90 VAL CA C 57.96 0.1 1 855 81 90 VAL CB C 34.592 0.1 1 856 81 90 VAL CG1 C 20.818 0.1 1 857 81 90 VAL CG2 C 20.262 0.1 1 858 81 90 VAL N N 114.408 0.1 1 859 82 91 SER H H 8.252 0.01 1 860 82 91 SER HA H 4.444 0.01 1 861 82 91 SER HB2 H 3.926 0.01 1 862 82 91 SER HB3 H 4.268 0.01 1 863 82 91 SER C C 174.591 0.1 1 864 82 91 SER CA C 56.508 0.1 1 865 82 91 SER CB C 65.142 0.1 1 866 82 91 SER N N 118.819 0.1 1 867 83 92 ALA H H 8.933 0.01 1 868 83 92 ALA HA H 3.959 0.01 1 869 83 92 ALA HB H 1.427 0.01 1 870 83 92 ALA C C 179.032 0.1 1 871 83 92 ALA CA C 55.348 0.1 1 872 83 92 ALA CB C 17.88 0.1 1 873 83 92 ALA N N 123.507 0.1 1 874 84 93 GLN H H 8.514 0.01 1 875 84 93 GLN HA H 3.861 0.01 1 876 84 93 GLN HB2 H 1.945 0.01 1 877 84 93 GLN HB3 H 2.105 0.01 1 878 84 93 GLN HG2 H 2.428 0.01 1 879 84 93 GLN HG3 H 2.507 0.01 1 880 84 93 GLN HE21 H 6.955 0.01 1 881 84 93 GLN HE22 H 7.466 0.01 1 882 84 93 GLN C C 177.919 0.1 1 883 84 93 GLN CA C 58.936 0.1 1 884 84 93 GLN CB C 27.774 0.1 1 885 84 93 GLN CG C 33.785 0.1 1 886 84 93 GLN N N 114.587 0.1 1 887 84 93 GLN NE2 N 111.27 0.1 1 888 85 94 ALA H H 7.81 0.01 1 889 85 94 ALA HA H 4.316 0.01 1 890 85 94 ALA HB H 1.453 0.01 1 891 85 94 ALA C C 181.637 0.1 1 892 85 94 ALA CA C 54.532 0.01 1 893 85 94 ALA CB C 19.311 0.01 1 894 85 94 ALA N N 121.598 0.1 1 895 86 95 VAL H H 7.953 0.01 1 896 86 95 VAL HA H 3.439 0.01 1 897 86 95 VAL HB H 2.434 0.01 1 898 86 95 VAL HG1 H 0.979 0.01 1 899 86 95 VAL HG2 H 1.083 0.01 1 900 86 95 VAL C C 178.353 0.1 1 901 86 95 VAL CA C 67.678 0.1 1 902 86 95 VAL CB C 31.964 0.1 1 903 86 95 VAL CG1 C 23.503 0.1 1 904 86 95 VAL CG2 C 22.082 0.1 1 905 86 95 VAL N N 120.9 0.1 1 906 87 96 VAL H H 7.687 0.01 1 907 87 96 VAL HA H 4.464 0.01 1 908 87 96 VAL HB H 2.128 0.01 1 909 87 96 VAL HG1 H 1.012 0.01 1 910 87 96 VAL HG2 H 1.073 0.01 1 911 87 96 VAL C C 178.233 0.1 1 912 87 96 VAL CA C 64.621 0.1 1 913 87 96 VAL CB C 32.244 0.1 1 914 87 96 VAL CG1 C 21.191 0.1 1 915 87 96 VAL CG2 C 21.945 0.1 1 916 87 96 VAL N N 117.548 0.1 1 917 88 97 ALA H H 8.128 0.01 1 918 88 97 ALA HA H 4.398 0.01 1 919 88 97 ALA HB H 1.522 0.01 1 920 88 97 ALA C C 178.728 0.1 1 921 88 97 ALA CA C 52.312 0.1 1 922 88 97 ALA CB C 19.505 0.1 1 923 88 97 ALA N N 118.549 0.1 1 924 89 98 GLY H H 7.898 0.01 1 925 89 98 GLY HA2 H 4.021 0.01 1 926 89 98 GLY HA3 H 4.027 0.01 1 927 89 98 GLY C C 176.02 0.1 1 928 89 98 GLY CA C 46.768 0.1 1 929 89 98 GLY N N 108.566 0.1 1 930 90 99 SER H H 7.979 0.01 1 931 90 99 SER HA H 4.414 0.01 1 932 90 99 SER HB2 H 3.639 0.01 1 933 90 99 SER HB3 H 4.179 0.01 1 934 90 99 SER C C 174.317 0.1 1 935 90 99 SER CA C 58.589 0.1 1 936 90 99 SER CB C 64.334 0.1 1 937 90 99 SER N N 110.891 0.1 1 938 91 100 ASP H H 8.871 0.01 1 939 91 100 ASP HA H 5.102 0.01 1 940 91 100 ASP HB2 H 2.368 0.01 1 941 91 100 ASP HB3 H 2.813 0.01 1 942 91 100 ASP CA C 51.551 0.1 1 943 91 100 ASP CB C 40.939 0.1 1 944 91 100 ASP N N 121.902 0.1 1 945 92 101 PRO HA H 4.318 0.01 1 946 92 101 PRO HB2 H 1.993 0.01 1 947 92 101 PRO HB3 H 2.361 0.01 1 948 92 101 PRO HG2 H 2.004 0.01 1 949 92 101 PRO HG3 H 2.004 0.01 1 950 92 101 PRO HD2 H 3.367 0.01 1 951 92 101 PRO HD3 H 3.851 0.01 1 952 92 101 PRO C C 180.63 0.1 1 953 92 101 PRO CA C 64.648 0.1 1 954 92 101 PRO CB C 31.904 0.1 1 955 92 101 PRO CG C 29.714 0.1 1 956 92 101 PRO CD C 50.2 0.1 1 957 93 102 LEU H H 8.642 0.01 1 958 93 102 LEU HA H 4.145 0.01 1 959 93 102 LEU HB2 H 1.46 0.01 1 960 93 102 LEU HB3 H 1.92 0.01 1 961 93 102 LEU HG H 1.752 0.01 1 962 93 102 LEU HD1 H 0.875 0.01 1 963 93 102 LEU HD2 H 0.949 0.01 1 964 93 102 LEU C C 180.45 0.1 1 965 93 102 LEU CA C 57.569 0.1 1 966 93 102 LEU CB C 40.083 0.1 1 967 93 102 LEU CG C 27.558 0.1 1 968 93 102 LEU CD1 C 22.68 0.1 1 969 93 102 LEU CD2 C 24.831 0.1 1 970 93 102 LEU N N 117.353 0.1 1 971 94 103 GLY H H 7.83 0.01 1 972 94 103 GLY HA2 H 3.674 0.01 1 973 94 103 GLY HA3 H 3.832 0.01 1 974 94 103 GLY C C 175.688 0.1 1 975 94 103 GLY CA C 47.121 0.1 1 976 94 103 GLY N N 112.339 0.1 1 977 95 104 LEU H H 8.043 0.01 1 978 95 104 LEU HA H 4.133 0.01 1 979 95 104 LEU HB2 H 1.347 0.01 1 980 95 104 LEU HB3 H 2.054 0.01 1 981 95 104 LEU HG H 1.345 0.01 1 982 95 104 LEU HD1 H 0.881 0.01 1 983 95 104 LEU HD2 H 0.97 0.01 1 984 95 104 LEU C C 178.175 0.1 1 985 95 104 LEU CA C 58.091 0.1 1 986 95 104 LEU CB C 41.031 0.1 1 987 95 104 LEU CG C 27.116 0.1 1 988 95 104 LEU CD1 C 22.581 0.1 1 989 95 104 LEU CD2 C 26.484 0.1 1 990 95 104 LEU N N 122.358 0.1 1 991 96 105 ILE H H 7.683 0.01 1 992 96 105 ILE HA H 3.418 0.01 1 993 96 105 ILE HB H 1.797 0.01 1 994 96 105 ILE HG12 H 0.981 0.01 1 995 96 105 ILE HG13 H 1.877 0.01 1 996 96 105 ILE HG2 H 0.829 0.01 1 997 96 105 ILE HD1 H 0.875 0.01 1 998 96 105 ILE C C 178.068 0.1 1 999 96 105 ILE CA C 66.359 0.1 1 1000 96 105 ILE CB C 37.898 0.1 1 1001 96 105 ILE CG1 C 31.408 0.1 1 1002 96 105 ILE CG2 C 16.989 0.1 1 1003 96 105 ILE CD1 C 13.438 0.1 1 1004 96 105 ILE N N 118.509 0.1 1 1005 97 106 ALA H H 8.055 0.01 1 1006 97 106 ALA HA H 3.994 0.01 1 1007 97 106 ALA HB H 1.5 0.01 1 1008 97 106 ALA C C 179.95 0.1 1 1009 97 106 ALA CA C 55.202 0.1 1 1010 97 106 ALA CB C 17.991 0.1 1 1011 97 106 ALA N N 123.512 0.1 1 1012 98 107 TYR H H 8.387 0.01 1 1013 98 107 TYR HA H 4.103 0.01 1 1014 98 107 TYR HB2 H 3.099 0.01 1 1015 98 107 TYR HB3 H 3.266 0.01 1 1016 98 107 TYR HD1 H 6.989 0.01 1 1017 98 107 TYR HD2 H 6.989 0.01 1 1018 98 107 TYR HE1 H 6.731 0.01 1 1019 98 107 TYR HE2 H 6.731 0.01 1 1020 98 107 TYR C C 177.522 0.1 1 1021 98 107 TYR CA C 61.084 0.1 1 1022 98 107 TYR CB C 39.025 0.1 1 1023 98 107 TYR N N 120.02 0.1 1 1024 99 108 LEU H H 8.615 0.01 1 1025 99 108 LEU HA H 3.978 0.01 1 1026 99 108 LEU HB2 H 1.002 0.01 1 1027 99 108 LEU HB3 H 1.766 0.01 1 1028 99 108 LEU HG H 1.507 0.01 1 1029 99 108 LEU HD1 H -0.3 0.01 1 1030 99 108 LEU HD2 H -0.043 0.01 1 1031 99 108 LEU C C 179.709 0.1 1 1032 99 108 LEU CA C 57.959 0.1 1 1033 99 108 LEU CB C 41.8 0.01 1 1034 99 108 LEU CG C 26.365 0.1 1 1035 99 108 LEU CD1 C 24.452 0.1 1 1036 99 108 LEU CD2 C 20.756 0.1 1 1037 99 108 LEU N N 117.74 0.1 1 1038 100 109 SER H H 8.769 0.01 1 1039 100 109 SER HA H 4.229 0.01 1 1040 100 109 SER HB2 H 4.001 0.01 1 1041 100 109 SER HB3 H 4.001 0.01 1 1042 100 109 SER C C 176.646 0.1 1 1043 100 109 SER CA C 61.735 0.1 1 1044 100 109 SER CB C 63.28 0.1 1 1045 100 109 SER N N 114.967 0.1 1 1046 101 110 HIS H H 8.088 0.01 1 1047 101 110 HIS HA H 4.55 0.01 1 1048 101 110 HIS HB2 H 3.423 0.01 1 1049 101 110 HIS HB3 H 3.133 0.01 1 1050 101 110 HIS C C 178.249 0.1 1 1051 101 110 HIS CA C 57.504 0.1 1 1052 101 110 HIS CB C 28.553 0.1 1 1053 101 110 HIS N N 121.958 0.1 1 1054 102 111 PHE H H 7.808 0.01 1 1055 102 111 PHE HA H 4.117 0.01 1 1056 102 111 PHE HB2 H 3.246 0.01 1 1057 102 111 PHE HB3 H 3.463 0.01 1 1058 102 111 PHE HD1 H 7.014 0.01 1 1059 102 111 PHE HD2 H 7.014 0.01 1 1060 102 111 PHE HE1 H 7.662 0.01 1 1061 102 111 PHE HE2 H 7.662 0.01 1 1062 102 111 PHE C C 176.92 0.1 1 1063 102 111 PHE CA C 62.367 0.1 1 1064 102 111 PHE CB C 39.243 0.1 1 1065 102 111 PHE N N 120.092 0.1 1 1066 103 112 HIS H H 7.751 0.01 1 1067 103 112 HIS HA H 2.539 0.01 1 1068 103 112 HIS HB2 H 2.409 0.01 1 1069 103 112 HIS HB3 H 2.923 0.01 1 1070 103 112 HIS C C 176.394 0.1 1 1071 103 112 HIS CA C 58.134 0.1 1 1072 103 112 HIS CB C 31.125 0.1 1 1073 103 112 HIS N N 118.254 0.1 1 1074 104 113 SER H H 8.352 0.01 1 1075 104 113 SER HA H 3.737 0.01 1 1076 104 113 SER HB2 H 3.807 0.01 1 1077 104 113 SER HB3 H 3.854 0.01 1 1078 104 113 SER C C 175.999 0.1 1 1079 104 113 SER CA C 61.158 0.1 1 1080 104 113 SER CB C 62.86 0.1 1 1081 104 113 SER N N 111.731 0.1 1 1082 105 114 ALA H H 7.48 0.01 1 1083 105 114 ALA HA H 4.035 0.01 1 1084 105 114 ALA HB H 1.068 0.01 1 1085 105 114 ALA C C 179.143 0.1 1 1086 105 114 ALA CA C 53.988 0.1 1 1087 105 114 ALA CB C 19.136 0.1 1 1088 105 114 ALA N N 121.092 0.1 1 1089 106 115 PHE H H 7.868 0.01 1 1090 106 115 PHE HA H 4.796 0.01 1 1091 106 115 PHE HB2 H 3.185 0.01 1 1092 106 115 PHE HB3 H 3.745 0.01 1 1093 106 115 PHE C C 176.321 0.1 1 1094 106 115 PHE CA C 58.697 0.1 1 1095 106 115 PHE CB C 40.254 0.1 1 1096 106 115 PHE N N 114.334 0.1 1 1097 107 116 LYS H H 7.776 0.01 1 1098 107 116 LYS HA H 4.28 0.01 1 1099 107 116 LYS HB2 H 1.435 0.01 1 1100 107 116 LYS HB3 H 1.554 0.01 1 1101 107 116 LYS HG2 H 1.128 0.01 1 1102 107 116 LYS HG3 H 1.256 0.01 1 1103 107 116 LYS HD2 H 1.119 0.01 1 1104 107 116 LYS HD3 H 1.283 0.01 1 1105 107 116 LYS HE2 H 2.771 0.01 1 1106 107 116 LYS HE3 H 2.771 0.01 1 1107 107 116 LYS C C 176.421 0.1 1 1108 107 116 LYS CA C 57.703 0.1 1 1109 107 116 LYS CB C 31.537 0.1 1 1110 107 116 LYS CG C 23.787 0.1 1 1111 107 116 LYS CD C 29.026 0.1 1 1112 107 116 LYS CE C 41.68 0.1 1 1113 107 116 LYS N N 121.376 0.1 1 1114 108 117 SER H H 8.425 0.01 1 1115 108 117 SER HA H 4.563 0.01 1 1116 108 117 SER HB2 H 3.959 0.01 1 1117 108 117 SER HB3 H 3.959 0.01 1 1118 108 117 SER C C 173.802 0.1 1 1119 108 117 SER CA C 58.357 0.1 1 1120 108 117 SER CB C 63.611 0.1 1 1121 108 117 SER N N 116.877 0.1 1 1122 109 118 MET H H 7.967 0.01 1 1123 109 118 MET HA H 4.315 0.01 1 1124 109 118 MET HB2 H 2.067 0.01 1 1125 109 118 MET HB3 H 2.185 0.01 1 1126 109 118 MET HG2 H 2.64 0.01 1 1127 109 118 MET HG3 H 2.64 0.01 1 1128 109 118 MET CA C 57.421 0.1 1 1129 109 118 MET CB C 33.584 0.1 1 1130 109 118 MET CG C 32.509 0.1 1 1131 109 118 MET N N 127.445 0.1 1 stop_ save_