data_16558 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; MAGI-1 PDZ1 ; _BMRB_accession_number 16558 _BMRB_flat_file_name bmr16558.str _Entry_type original _Submission_date 2009-10-16 _Accession_date 2009-10-16 _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 Charbonier Sebastian . . 2 Nomine Yves . . 3 Ramirez Juan . . 4 Luck Katja . . 5 Stote Roland H. . 6 Trave Gilles . . 7 Kieffer Bruno . . 8 Atkinson Robert A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 spectral_density_values 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 737 "13C chemical shifts" 555 "15N chemical shifts" 125 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-05-09 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 16559 'MAGI-1 PDZ1 / E6CT' stop_ _Original_release_date 2012-05-09 save_ ############################# # Citation for this entry # ############################# save_citation_2 _Saveframe_category entry_citation _Citation_full . _Citation_title 'The Structural and Dynamic Response of MAGI-1 PDZ1 with Noncanonical Domain Boundaries to the Binding of Human Papillomavirus E6' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21238461 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Charbonier Sebastian . . 2 Nomine Yves . . 3 Ramirez Juan . . 4 Luck Katja . . 5 Chapelle Anne . . 6 Stote Roland H. . 7 Trave Gilles . . 8 Kieffer Bruno . . 9 Atkinson Robert A. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 406 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 745 _Page_last 763 _Year 2011 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_citation_1 _Saveframe_category citation _Citation_full . _Citation_title '3C, 15N and 1H resonance assignment of the PDZ1 domain of MAGI-1 using QUASI.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16636753 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Charbonier Sebastian . . 2 Coutouly Marie-Aude . . 3 Kieffer Bruno . . 4 Trave Gilles . . 5 Atkinson Robert A. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full . _Journal_volume 36 _Journal_issue 1 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 33 _Page_last 33 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'MAGI-1 PDZ1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'MAGI-1 PDZ1' $MAGI-1_PDZ1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_MAGI-1_PDZ1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MAGI-1_PDZ1 _Molecular_mass 13871.942 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 129 _Mol_residue_sequence ; GAMGKPFFTRNPSELKGKFI HTKLRKSSRGFGFTVVGGDE PDEFLQIKSLVLDGPAALDG KMETGDVIVSVNDTCVLGHT HAQVVKIFQSIPIGASVDLE LCRGYPLPFDPDDPNTSLVT SVAILDKEP ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -3 GLY 2 -2 ALA 3 -1 MET 4 0 GLY 5 1 LYS 6 2 PRO 7 3 PHE 8 4 PHE 9 5 THR 10 6 ARG 11 7 ASN 12 8 PRO 13 9 SER 14 10 GLU 15 11 LEU 16 12 LYS 17 13 GLY 18 14 LYS 19 15 PHE 20 16 ILE 21 17 HIS 22 18 THR 23 19 LYS 24 20 LEU 25 21 ARG 26 22 LYS 27 23 SER 28 24 SER 29 25 ARG 30 26 GLY 31 27 PHE 32 28 GLY 33 29 PHE 34 30 THR 35 31 VAL 36 32 VAL 37 33 GLY 38 34 GLY 39 35 ASP 40 36 GLU 41 37 PRO 42 38 ASP 43 39 GLU 44 40 PHE 45 41 LEU 46 42 GLN 47 43 ILE 48 44 LYS 49 45 SER 50 46 LEU 51 47 VAL 52 48 LEU 53 49 ASP 54 50 GLY 55 51 PRO 56 52 ALA 57 53 ALA 58 54 LEU 59 55 ASP 60 56 GLY 61 57 LYS 62 58 MET 63 59 GLU 64 60 THR 65 61 GLY 66 62 ASP 67 63 VAL 68 64 ILE 69 65 VAL 70 66 SER 71 67 VAL 72 68 ASN 73 69 ASP 74 70 THR 75 71 CYS 76 72 VAL 77 73 LEU 78 74 GLY 79 75 HIS 80 76 THR 81 77 HIS 82 78 ALA 83 79 GLN 84 80 VAL 85 81 VAL 86 82 LYS 87 83 ILE 88 84 PHE 89 85 GLN 90 86 SER 91 87 ILE 92 88 PRO 93 89 ILE 94 90 GLY 95 91 ALA 96 92 SER 97 93 VAL 98 94 ASP 99 95 LEU 100 96 GLU 101 97 LEU 102 98 CYS 103 99 ARG 104 100 GLY 105 101 TYR 106 102 PRO 107 103 LEU 108 104 PRO 109 105 PHE 110 106 ASP 111 107 PRO 112 108 ASP 113 109 ASP 114 110 PRO 115 111 ASN 116 112 THR 117 113 SER 118 114 LEU 119 115 VAL 120 116 THR 121 117 SER 122 118 VAL 123 119 ALA 124 120 ILE 125 121 LEU 126 122 ASP 127 123 LYS 128 124 GLU 129 125 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-05 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 16559 MAGI-1_PDZ1 100.00 129 100.00 100.00 7.95e-87 PDB 2I04 "X-Ray Crystal Structure Of Magi-1 Pdz1 Bound To The C- Terminal Peptide Of Hpv18 E6" 65.12 85 100.00 100.00 8.64e-52 PDB 2KPK "Magi-1 Pdz1" 100.00 129 100.00 100.00 7.95e-87 PDB 2KPL "Magi-1 Pdz1 E6CT" 100.00 129 100.00 100.00 7.95e-87 REF XP_006108887 "PREDICTED: membrane-associated guanylate kinase, WW and PDZ domain-containing protein 1-like, partial [Myotis lucifugus]" 52.71 91 100.00 100.00 5.06e-40 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $MAGI-1_PDZ1 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_name $MAGI-1_PDZ1 'recombinant technology' . Escherichia coli . pETM-41 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Unlabelled _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $MAGI-1_PDZ1 . mM 0.2 0.6 'natural abundance' 'sodium phosphate' . mM 0.02 0.10 'natural abundance' 'sodium chloride' 50 mM . . 'natural abundance' DTT 2 mM . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ save_15N _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $MAGI-1_PDZ1 . mM 0.2 0.6 [U-15N] 'sodium phosphate' . mM 0.02 0.10 'natural abundance' 'sodium chloride' 50 mM . . 'natural abundance' DTT 2 mM . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ save_13C-15N _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $MAGI-1_PDZ1 . mM 0.2 0.6 '[U-100% 13C; U-100% 15N]' 'sodium phosphate' . mM 0.02 0.10 'natural abundance' 'sodium chloride' 50 mM . . 'natural abundance' DTT 2 mM . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version CARA loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_ATNOS-CANDID _Saveframe_category software _Name ATHNOS-CANDID _Version . loop_ _Vendor _Address _Electronic_address 'Herrmann, Guntert and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HN(CO)CA_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $13C-15N save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $13C-15N save_ save_3D_HN(CO)CACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $13C-15N save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $13C-15N save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $13C-15N save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $13C-15N save_ save_3D_HCCH-COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $13C-15N save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $15N save_ save_3D_1H-15N_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $15N save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $15N save_ save_2D_1H-1H_TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $Unlabelled save_ save_2D_1H-1H_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $Unlabelled save_ save_2D_15N_T1_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N T1' _Sample_label $15N save_ save_2D_15N_T2_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N T2' _Sample_label $15N save_ save_2D_1H-15N_NOE_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N NOE' _Sample_label $15N save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.8 . pH pressure 1 . atm temperature 295 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HN(CO)CA' '3D HNCA' '3D HN(CO)CACB' '3D HNCACB' '3D HNCO' '3D HCCH-TOCSY' '3D HCCH-COSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $13C-15N $Unlabelled stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'MAGI-1 PDZ1' _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 -3 1 GLY HA2 H 3.835 0.020 1 2 -3 1 GLY HA3 H 3.835 0.020 1 3 -3 1 GLY CA C 43.553 0.3 1 4 -2 2 ALA HA H 4.354 0.020 1 5 -2 2 ALA HB H 1.403 0.020 1 6 -2 2 ALA C C 177.887 0.3 1 7 -2 2 ALA CA C 52.052 0.3 1 8 -2 2 ALA CB C 19.305 0.3 1 9 -1 3 MET H H 8.567 0.020 1 10 -1 3 MET HA H 4.508 0.020 1 11 -1 3 MET HB2 H 2.123 0.020 2 12 -1 3 MET HB3 H 2.035 0.020 2 13 -1 3 MET HE H 2.106 0.020 1 14 -1 3 MET HG2 H 2.639 0.020 2 15 -1 3 MET HG3 H 2.568 0.020 2 16 -1 3 MET C C 176.679 0.3 1 17 -1 3 MET CA C 55.467 0.3 1 18 -1 3 MET CB C 32.727 0.3 1 19 -1 3 MET CE C 16.806 0.3 1 20 -1 3 MET CG C 31.804 0.3 1 21 -1 3 MET N N 120.399 0.3 1 22 0 4 GLY H H 8.432 0.020 1 23 0 4 GLY HA2 H 3.968 0.020 1 24 0 4 GLY HA3 H 3.968 0.020 1 25 0 4 GLY C C 173.573 0.3 1 26 0 4 GLY CA C 44.966 0.3 1 27 0 4 GLY N N 110.935 0.3 1 28 1 5 LYS H H 8.188 0.020 1 29 1 5 LYS HA H 4.360 0.020 1 30 1 5 LYS HB2 H 1.591 0.020 1 31 1 5 LYS HB3 H 1.591 0.020 1 32 1 5 LYS HD2 H 1.762 0.020 1 33 1 5 LYS HD3 H 1.762 0.020 1 34 1 5 LYS HE2 H 3.153 0.020 2 35 1 5 LYS HE3 H 3.090 0.020 2 36 1 5 LYS HG2 H 1.551 0.020 2 37 1 5 LYS HG3 H 1.332 0.020 2 38 1 5 LYS CA C 54.354 0.3 1 39 1 5 LYS CB C 32.518 0.3 1 40 1 5 LYS CD C 28.676 0.3 1 41 1 5 LYS CE C 42.675 0.3 1 42 1 5 LYS CG C 25.676 0.3 1 43 1 5 LYS N N 122.909 0.3 1 44 2 6 PRO HA H 4.532 0.020 1 45 2 6 PRO HB2 H 2.439 0.020 2 46 2 6 PRO HB3 H 1.957 0.020 2 47 2 6 PRO HD2 H 3.917 0.020 2 48 2 6 PRO HD3 H 3.687 0.020 2 49 2 6 PRO HG2 H 2.097 0.020 1 50 2 6 PRO HG3 H 2.097 0.020 1 51 2 6 PRO C C 176.110 0.3 1 52 2 6 PRO CA C 62.841 0.3 1 53 2 6 PRO CB C 32.031 0.3 1 54 2 6 PRO CD C 50.924 0.3 1 55 2 6 PRO CG C 27.426 0.3 1 56 3 7 PHE H H 8.447 0.020 1 57 3 7 PHE HA H 4.388 0.020 1 58 3 7 PHE HB2 H 3.366 0.020 2 59 3 7 PHE HB3 H 2.933 0.020 2 60 3 7 PHE HD1 H 7.244 0.020 1 61 3 7 PHE HD2 H 7.244 0.020 1 62 3 7 PHE HE1 H 7.363 0.020 1 63 3 7 PHE HE2 H 7.363 0.020 1 64 3 7 PHE C C 173.521 0.3 1 65 3 7 PHE CA C 58.851 0.3 1 66 3 7 PHE CB C 39.542 0.3 1 67 3 7 PHE CD1 C 131.414 0.3 1 68 3 7 PHE CD2 C 131.414 0.3 1 69 3 7 PHE CE1 C 131.953 0.3 1 70 3 7 PHE CE2 C 131.953 0.3 1 71 3 7 PHE N N 122.322 0.3 1 72 4 8 PHE H H 7.133 0.020 1 73 4 8 PHE HA H 3.162 0.020 1 74 4 8 PHE HB2 H 2.623 0.020 2 75 4 8 PHE HB3 H 2.191 0.020 2 76 4 8 PHE HD1 H 6.324 0.020 1 77 4 8 PHE HD2 H 6.324 0.020 1 78 4 8 PHE HE1 H 6.935 0.020 1 79 4 8 PHE HE2 H 6.935 0.020 1 80 4 8 PHE HZ H 6.742 0.020 1 81 4 8 PHE C C 172.755 0.3 1 82 4 8 PHE CA C 57.826 0.3 1 83 4 8 PHE CB C 41.628 0.3 1 84 4 8 PHE CD1 C 130.876 0.3 1 85 4 8 PHE CD2 C 130.876 0.3 1 86 4 8 PHE CE1 C 130.906 0.3 1 87 4 8 PHE CE2 C 130.906 0.3 1 88 4 8 PHE CZ C 129.170 0.3 1 89 4 8 PHE N N 125.366 0.3 1 90 5 9 THR H H 5.169 0.020 1 91 5 9 THR HA H 3.812 0.020 1 92 5 9 THR HB H 3.971 0.020 1 93 5 9 THR HG2 H 0.923 0.020 1 94 5 9 THR C C 169.086 0.3 1 95 5 9 THR CA C 59.156 0.3 1 96 5 9 THR CB C 68.263 0.3 1 97 5 9 THR CG2 C 19.927 0.3 1 98 5 9 THR N N 120.344 0.3 1 99 6 10 ARG H H 7.864 0.020 1 100 6 10 ARG HA H 4.131 0.020 1 101 6 10 ARG HB2 H 1.952 0.020 2 102 6 10 ARG HB3 H 1.622 0.020 2 103 6 10 ARG HD2 H 3.317 0.020 1 104 6 10 ARG HD3 H 3.317 0.020 1 105 6 10 ARG HE H 7.542 0.020 1 106 6 10 ARG HG2 H 1.729 0.020 2 107 6 10 ARG HG3 H 1.603 0.020 2 108 6 10 ARG C C 175.281 0.3 1 109 6 10 ARG CA C 55.720 0.3 1 110 6 10 ARG CB C 30.919 0.3 1 111 6 10 ARG CD C 43.675 0.3 1 112 6 10 ARG CG C 28.676 0.3 1 113 6 10 ARG CZ C 159.776 0.3 1 114 6 10 ARG N N 120.434 0.3 1 115 6 10 ARG NE N 115.053 0.3 1 116 7 11 ASN H H 8.576 0.020 1 117 7 11 ASN HA H 5.130 0.020 1 118 7 11 ASN HB2 H 2.829 0.020 2 119 7 11 ASN HB3 H 2.608 0.020 2 120 7 11 ASN HD21 H 7.618 0.020 1 121 7 11 ASN HD22 H 7.015 0.020 1 122 7 11 ASN CA C 49.236 0.3 1 123 7 11 ASN CB C 39.681 0.3 1 124 7 11 ASN N N 121.589 0.3 1 125 7 11 ASN ND2 N 113.323 0.3 1 126 8 12 PRO HA H 4.022 0.020 1 127 8 12 PRO HB2 H 2.206 0.020 2 128 8 12 PRO HB3 H 2.070 0.020 2 129 8 12 PRO HD2 H 4.256 0.020 2 130 8 12 PRO HD3 H 4.037 0.020 2 131 8 12 PRO HG2 H 2.203 0.020 2 132 8 12 PRO HG3 H 1.937 0.020 2 133 8 12 PRO C C 178.059 0.3 1 134 8 12 PRO CA C 65.550 0.3 1 135 8 12 PRO CD C 50.802 0.3 1 136 8 12 PRO CG C 27.804 0.3 1 137 9 13 SER H H 7.948 0.020 1 138 9 13 SER HA H 4.299 0.020 1 139 9 13 SER HB2 H 3.920 0.020 1 140 9 13 SER HB3 H 3.920 0.020 1 141 9 13 SER C C 175.281 0.3 1 142 9 13 SER CA C 60.430 0.3 1 143 9 13 SER CB C 62.630 0.3 1 144 9 13 SER N N 111.022 0.3 1 145 10 14 GLU H H 8.067 0.020 1 146 10 14 GLU HA H 4.365 0.020 1 147 10 14 GLU HB2 H 2.398 0.020 2 148 10 14 GLU HB3 H 2.334 0.020 2 149 10 14 GLU HG2 H 2.317 0.020 2 150 10 14 GLU HG3 H 2.238 0.020 2 151 10 14 GLU C C 176.593 0.3 1 152 10 14 GLU CA C 55.803 0.3 1 153 10 14 GLU CB C 30.432 0.3 1 154 10 14 GLU CG C 37.175 0.3 1 155 10 14 GLU N N 120.286 0.3 1 156 11 15 LEU H H 7.243 0.020 1 157 11 15 LEU HA H 4.426 0.020 1 158 11 15 LEU HB2 H 2.160 0.020 2 159 11 15 LEU HB3 H 1.795 0.020 2 160 11 15 LEU HD1 H 0.796 0.020 1 161 11 15 LEU HD2 H 0.796 0.020 1 162 11 15 LEU HG H 0.977 0.020 1 163 11 15 LEU C C 177.059 0.3 1 164 11 15 LEU CA C 55.221 0.3 1 165 11 15 LEU CB C 42.463 0.3 1 166 11 15 LEU CD1 C 24.427 0.3 1 167 11 15 LEU CD2 C 24.427 0.3 1 168 11 15 LEU CG C 28.176 0.3 1 169 11 15 LEU N N 120.451 0.3 1 170 12 16 LYS H H 8.337 0.020 1 171 12 16 LYS HA H 4.544 0.020 1 172 12 16 LYS HB2 H 1.636 0.020 2 173 12 16 LYS HB3 H 1.530 0.020 2 174 12 16 LYS HD2 H 1.580 0.020 1 175 12 16 LYS HD3 H 1.580 0.020 1 176 12 16 LYS HE2 H 2.936 0.020 1 177 12 16 LYS HE3 H 2.936 0.020 1 178 12 16 LYS HG2 H 1.384 0.020 2 179 12 16 LYS HG3 H 1.282 0.020 2 180 12 16 LYS C C 174.539 0.3 1 181 12 16 LYS CA C 54.251 0.3 1 182 12 16 LYS CB C 33.005 0.3 1 183 12 16 LYS CD C 28.926 0.3 1 184 12 16 LYS CE C 42.175 0.3 1 185 12 16 LYS CG C 24.677 0.3 1 186 12 16 LYS N N 122.796 0.3 1 187 13 17 GLY H H 7.450 0.020 1 188 13 17 GLY HA2 H 4.065 0.020 2 189 13 17 GLY HA3 H 3.684 0.020 2 190 13 17 GLY C C 171.934 0.3 1 191 13 17 GLY CA C 44.443 0.3 1 192 13 17 GLY N N 107.321 0.3 1 193 14 18 LYS H H 8.092 0.020 1 194 14 18 LYS HA H 4.558 0.020 1 195 14 18 LYS HB2 H 1.673 0.020 1 196 14 18 LYS HB3 H 1.673 0.020 1 197 14 18 LYS HD2 H 1.634 0.020 1 198 14 18 LYS HD3 H 1.634 0.020 1 199 14 18 LYS HE2 H 2.957 0.020 1 200 14 18 LYS HE3 H 2.957 0.020 1 201 14 18 LYS HG2 H 1.449 0.020 2 202 14 18 LYS HG3 H 1.301 0.020 2 203 14 18 LYS C C 175.454 0.3 1 204 14 18 LYS CA C 54.418 0.3 1 205 14 18 LYS CB C 34.952 0.3 1 206 14 18 LYS CD C 29.426 0.3 1 207 14 18 LYS CE C 41.925 0.3 1 208 14 18 LYS CG C 24.677 0.3 1 209 14 18 LYS N N 120.933 0.3 1 210 15 19 PHE H H 9.024 0.020 1 211 15 19 PHE HA H 5.378 0.020 1 212 15 19 PHE HB2 H 3.015 0.020 2 213 15 19 PHE HB3 H 2.957 0.020 2 214 15 19 PHE HD1 H 7.251 0.020 1 215 15 19 PHE HD2 H 7.251 0.020 1 216 15 19 PHE HE1 H 7.195 0.020 1 217 15 19 PHE HE2 H 7.195 0.020 1 218 15 19 PHE HZ H 7.363 0.020 1 219 15 19 PHE C C 175.920 0.3 1 220 15 19 PHE CA C 57.743 0.3 1 221 15 19 PHE CB C 39.890 0.3 1 222 15 19 PHE CD1 C 131.414 0.3 1 223 15 19 PHE CD2 C 131.414 0.3 1 224 15 19 PHE CE1 C 131.564 0.3 1 225 15 19 PHE CE2 C 131.564 0.3 1 226 15 19 PHE CZ C 131.714 0.3 1 227 15 19 PHE N N 125.700 0.3 1 228 16 20 ILE H H 8.934 0.020 1 229 16 20 ILE HA H 4.363 0.020 1 230 16 20 ILE HB H 1.516 0.020 1 231 16 20 ILE HD1 H 0.664 0.020 1 232 16 20 ILE HG12 H 1.298 0.020 2 233 16 20 ILE HG13 H 1.191 0.020 2 234 16 20 ILE HG2 H 0.740 0.020 1 235 16 20 ILE C C 173.711 0.3 1 236 16 20 ILE CA C 59.627 0.3 1 237 16 20 ILE CB C 41.976 0.3 1 238 16 20 ILE CD1 C 13.928 0.3 1 239 16 20 ILE CG1 C 27.926 0.3 1 240 16 20 ILE CG2 C 18.427 0.3 1 241 16 20 ILE N N 125.046 0.3 1 242 17 21 HIS H H 8.718 0.020 1 243 17 21 HIS HA H 5.583 0.020 1 244 17 21 HIS HB2 H 3.167 0.020 2 245 17 21 HIS HB3 H 3.125 0.020 2 246 17 21 HIS HD2 H 7.145 0.020 1 247 17 21 HIS HE1 H 8.272 0.020 1 248 17 21 HIS C C 174.522 0.3 1 249 17 21 HIS CA C 54.251 0.3 1 250 17 21 HIS CB C 31.475 0.3 1 251 17 21 HIS CD2 C 119.643 0.3 1 252 17 21 HIS CE1 C 136.244 0.3 1 253 17 21 HIS N N 125.751 0.3 1 254 18 22 THR H H 8.557 0.020 1 255 18 22 THR HA H 4.660 0.020 1 256 18 22 THR HB H 3.811 0.020 1 257 18 22 THR HG2 H 0.841 0.020 1 258 18 22 THR C C 170.139 0.3 1 259 18 22 THR CA C 59.959 0.3 1 260 18 22 THR CB C 69.028 0.3 1 261 18 22 THR CG2 C 19.177 0.3 1 262 18 22 THR N N 118.026 0.3 1 263 19 23 LYS H H 8.019 0.020 1 264 19 23 LYS HA H 5.572 0.020 1 265 19 23 LYS HB2 H 1.719 0.020 2 266 19 23 LYS HB3 H 1.678 0.020 2 267 19 23 LYS HD2 H 1.675 0.020 1 268 19 23 LYS HD3 H 1.675 0.020 1 269 19 23 LYS HE2 H 2.960 0.020 1 270 19 23 LYS HE3 H 2.960 0.020 1 271 19 23 LYS HG2 H 1.349 0.020 2 272 19 23 LYS HG3 H 1.210 0.020 2 273 19 23 LYS C C 175.609 0.3 1 274 19 23 LYS CA C 54.612 0.3 1 275 19 23 LYS CB C 35.230 0.3 1 276 19 23 LYS CD C 29.426 0.3 1 277 19 23 LYS CE C 41.175 0.3 1 278 19 23 LYS CG C 24.427 0.3 1 279 19 23 LYS N N 127.228 0.3 1 280 20 24 LEU H H 8.539 0.020 1 281 20 24 LEU HA H 4.979 0.020 1 282 20 24 LEU HB2 H 1.705 0.020 2 283 20 24 LEU HB3 H 1.414 0.020 2 284 20 24 LEU HD1 H 0.896 0.020 1 285 20 24 LEU HD2 H 0.925 0.020 1 286 20 24 LEU HG H 1.535 0.020 1 287 20 24 LEU C C 175.161 0.3 1 288 20 24 LEU CA C 52.506 0.3 1 289 20 24 LEU CB C 46.844 0.3 1 290 20 24 LEU CD1 C 26.926 0.3 1 291 20 24 LEU CD2 C 23.927 0.3 1 292 20 24 LEU CG C 26.676 0.3 1 293 20 24 LEU N N 123.386 0.3 1 294 21 25 ARG H H 8.774 0.020 1 295 21 25 ARG HA H 4.796 0.020 1 296 21 25 ARG HB2 H 1.677 0.020 2 297 21 25 ARG HB3 H 1.643 0.020 2 298 21 25 ARG HD2 H 3.147 0.020 1 299 21 25 ARG HD3 H 3.147 0.020 1 300 21 25 ARG HG2 H 1.373 0.020 2 301 21 25 ARG HG3 H 1.280 0.020 2 302 21 25 ARG C C 175.972 0.3 1 303 21 25 ARG CA C 54.916 0.3 1 304 21 25 ARG CB C 31.197 0.3 1 305 21 25 ARG CD C 43.425 0.3 1 306 21 25 ARG CG C 27.676 0.3 1 307 21 25 ARG N N 124.207 0.3 1 308 22 26 LYS H H 8.824 0.020 1 309 22 26 LYS HA H 3.134 0.020 1 310 22 26 LYS HB2 H 1.860 0.020 2 311 22 26 LYS HB3 H 1.252 0.020 2 312 22 26 LYS HD2 H 1.343 0.020 2 313 22 26 LYS HD3 H 1.129 0.020 2 314 22 26 LYS HE2 H 2.669 0.020 2 315 22 26 LYS HE3 H 2.570 0.020 2 316 22 26 LYS HG2 H 1.335 0.020 2 317 22 26 LYS HG3 H -0.363 0.020 2 318 22 26 LYS C C 176.765 0.3 1 319 22 26 LYS CA C 58.047 0.3 1 320 22 26 LYS CB C 32.796 0.3 1 321 22 26 LYS CD C 29.426 0.3 1 322 22 26 LYS CE C 42.425 0.3 1 323 22 26 LYS CG C 25.676 0.3 1 324 22 26 LYS N N 127.407 0.3 1 325 23 27 SER H H 7.531 0.020 1 326 23 27 SER HA H 4.905 0.020 1 327 23 27 SER HB2 H 4.369 0.020 2 328 23 27 SER HB3 H 3.979 0.020 2 329 23 27 SER CA C 57.188 0.3 1 330 23 27 SER CB C 66.872 0.3 1 331 23 27 SER N N 126.271 0.3 1 332 24 28 SER HA H 4.099 0.020 1 333 24 28 SER HB2 H 4.024 0.020 2 334 24 28 SER HB3 H 3.967 0.020 2 335 24 28 SER CA C 61.673 0.3 1 336 24 28 SER CB C 62.423 0.3 1 337 25 29 ARG HA H 4.519 0.020 1 338 25 29 ARG HB2 H 2.052 0.020 2 339 25 29 ARG HB3 H 1.457 0.020 2 340 25 29 ARG HD2 H 3.142 0.020 1 341 25 29 ARG HD3 H 3.142 0.020 1 342 25 29 ARG HG2 H 1.603 0.020 2 343 25 29 ARG HG3 H 1.568 0.020 2 344 25 29 ARG C C 175.954 0.3 1 345 25 29 ARG CA C 55.055 0.3 1 346 25 29 ARG CB C 29.945 0.3 1 347 25 29 ARG CD C 43.425 0.3 1 348 25 29 ARG CG C 27.176 0.3 1 349 25 29 ARG N N 120.071 0.3 1 350 26 30 GLY H H 7.703 0.020 1 351 26 30 GLY HA2 H 4.427 0.020 2 352 26 30 GLY HA3 H 3.545 0.020 2 353 26 30 GLY CA C 44.688 0.3 1 354 26 30 GLY N N 109.556 0.3 1 355 27 31 PHE HA H 4.525 0.020 1 356 27 31 PHE HB2 H 3.206 0.020 2 357 27 31 PHE HB3 H 2.188 0.020 2 358 27 31 PHE HD1 H 6.901 0.020 1 359 27 31 PHE HD2 H 6.901 0.020 1 360 27 31 PHE HE1 H 7.382 0.020 1 361 27 31 PHE HE2 H 7.382 0.020 1 362 27 31 PHE HZ H 7.187 0.020 1 363 27 31 PHE C C 176.110 0.3 1 364 27 31 PHE CA C 59.571 0.3 1 365 27 31 PHE CB C 41.141 0.3 1 366 27 31 PHE CD1 C 131.175 0.3 1 367 27 31 PHE CD2 C 131.175 0.3 1 368 27 31 PHE CE1 C 130.995 0.3 1 369 27 31 PHE CE2 C 130.995 0.3 1 370 27 31 PHE CZ C 130.397 0.3 1 371 28 32 GLY H H 8.797 0.020 1 372 28 32 GLY HA2 H 4.292 0.020 2 373 28 32 GLY HA3 H 3.950 0.020 2 374 28 32 GLY C C 175.299 0.3 1 375 28 32 GLY CA C 46.161 0.3 1 376 28 32 GLY N N 106.746 0.3 1 377 29 33 PHE H H 7.287 0.020 1 378 29 33 PHE HA H 5.700 0.020 1 379 29 33 PHE HB2 H 3.295 0.020 2 380 29 33 PHE HB3 H 2.952 0.020 2 381 29 33 PHE HD1 H 6.739 0.020 1 382 29 33 PHE HD2 H 6.739 0.020 1 383 29 33 PHE HE1 H 6.567 0.020 1 384 29 33 PHE HE2 H 6.567 0.020 1 385 29 33 PHE HZ H 6.124 0.020 1 386 29 33 PHE C C 173.383 0.3 1 387 29 33 PHE CA C 55.969 0.3 1 388 29 33 PHE CB C 41.837 0.3 1 389 29 33 PHE CD1 C 132.791 0.3 1 390 29 33 PHE CD2 C 132.791 0.3 1 391 29 33 PHE CE1 C 130.908 0.3 1 392 29 33 PHE CE2 C 130.908 0.3 1 393 29 33 PHE CZ C 128.303 0.3 1 394 29 33 PHE N N 116.507 0.3 1 395 30 34 THR H H 8.666 0.020 1 396 30 34 THR HA H 4.865 0.020 1 397 30 34 THR HB H 4.376 0.020 1 398 30 34 THR HG2 H 1.171 0.020 1 399 30 34 THR C C 174.022 0.3 1 400 30 34 THR CA C 59.959 0.3 1 401 30 34 THR CB C 71.323 0.3 1 402 30 34 THR CG2 C 21.677 0.3 1 403 30 34 THR N N 113.991 0.3 1 404 31 35 VAL H H 9.079 0.020 1 405 31 35 VAL HA H 5.244 0.020 1 406 31 35 VAL HB H 2.018 0.020 1 407 31 35 VAL HG1 H 1.007 0.020 1 408 31 35 VAL HG2 H 1.007 0.020 1 409 31 35 VAL C C 174.850 0.3 1 410 31 35 VAL CA C 60.680 0.3 1 411 31 35 VAL CB C 35.230 0.3 1 412 31 35 VAL CG1 C 23.427 0.3 1 413 31 35 VAL CG2 C 22.427 0.3 1 414 31 35 VAL N N 122.697 0.3 1 415 32 36 VAL H H 9.439 0.020 1 416 32 36 VAL HA H 4.781 0.020 1 417 32 36 VAL HB H 2.147 0.020 1 418 32 36 VAL HG1 H 1.045 0.020 1 419 32 36 VAL HG2 H 0.922 0.020 1 420 32 36 VAL C C 173.245 0.3 1 421 32 36 VAL CA C 59.682 0.3 1 422 32 36 VAL CB C 35.439 0.3 1 423 32 36 VAL CG1 C 20.427 0.3 1 424 32 36 VAL CG2 C 20.677 0.3 1 425 32 36 VAL N N 123.268 0.3 1 426 33 37 GLY H H 8.253 0.020 1 427 33 37 GLY HA2 H 5.228 0.020 2 428 33 37 GLY HA3 H 3.912 0.020 2 429 33 37 GLY C C 174.729 0.3 1 430 33 37 GLY CA C 43.667 0.3 1 431 33 37 GLY N N 111.206 0.3 1 432 34 38 GLY H H 7.620 0.020 1 433 34 38 GLY HA2 H 4.074 0.020 1 434 34 38 GLY HA3 H 4.074 0.020 1 435 34 38 GLY C C 176.023 0.3 1 436 34 38 GLY CA C 46.521 0.3 1 437 34 38 GLY N N 103.547 0.3 1 438 35 39 ASP H H 8.660 0.020 1 439 35 39 ASP HA H 4.668 0.020 1 440 35 39 ASP HB2 H 2.771 0.020 2 441 35 39 ASP HB3 H 2.737 0.020 2 442 35 39 ASP C C 176.127 0.3 1 443 35 39 ASP CA C 56.551 0.3 1 444 35 39 ASP CB C 41.281 0.3 1 445 35 39 ASP N N 121.793 0.3 1 446 36 40 GLU H H 7.548 0.020 1 447 36 40 GLU HA H 4.571 0.020 1 448 36 40 GLU HB2 H 2.052 0.020 2 449 36 40 GLU HB3 H 1.539 0.020 2 450 36 40 GLU HG2 H 2.221 0.020 2 451 36 40 GLU HG3 H 2.134 0.020 2 452 36 40 GLU CA C 53.115 0.3 1 453 36 40 GLU CB C 30.988 0.3 1 454 36 40 GLU CG C 35.925 0.3 1 455 36 40 GLU N N 118.161 0.3 1 456 37 41 PRO HA H 4.110 0.020 1 457 37 41 PRO HB2 H 2.209 0.020 2 458 37 41 PRO HB3 H 1.738 0.020 2 459 37 41 PRO HD2 H 3.608 0.020 1 460 37 41 PRO HD3 H 3.608 0.020 1 461 37 41 PRO HG2 H 1.909 0.020 2 462 37 41 PRO HG3 H 1.832 0.020 2 463 37 41 PRO C C 174.936 0.3 1 464 37 41 PRO CA C 63.288 0.3 1 465 37 41 PRO CB C 31.823 0.3 1 466 37 41 PRO CD C 50.424 0.3 1 467 37 41 PRO CG C 27.676 0.3 1 468 38 42 ASP H H 7.806 0.020 1 469 38 42 ASP HA H 2.930 0.020 1 470 38 42 ASP HB2 H 2.414 0.020 2 471 38 42 ASP HB3 H 2.013 0.020 2 472 38 42 ASP C C 172.935 0.3 1 473 38 42 ASP CA C 52.838 0.3 1 474 38 42 ASP CB C 37.873 0.3 1 475 38 42 ASP N N 116.997 0.3 1 476 39 43 GLU H H 7.030 0.020 1 477 39 43 GLU HA H 4.157 0.020 1 478 39 43 GLU HB2 H 1.991 0.020 2 479 39 43 GLU HB3 H 1.702 0.020 2 480 39 43 GLU HG2 H 2.173 0.020 2 481 39 43 GLU HG3 H 2.093 0.020 2 482 39 43 GLU C C 176.403 0.3 1 483 39 43 GLU CA C 54.141 0.3 1 484 39 43 GLU CB C 33.631 0.3 1 485 39 43 GLU CG C 36.175 0.3 1 486 39 43 GLU N N 115.587 0.3 1 487 40 44 PHE H H 8.700 0.020 1 488 40 44 PHE HA H 4.981 0.020 1 489 40 44 PHE HB2 H 3.145 0.020 2 490 40 44 PHE HB3 H 2.876 0.020 2 491 40 44 PHE HD1 H 7.192 0.020 1 492 40 44 PHE HD2 H 7.192 0.020 1 493 40 44 PHE HE1 H 6.889 0.020 1 494 40 44 PHE HE2 H 6.889 0.020 1 495 40 44 PHE HZ H 6.734 0.020 1 496 40 44 PHE C C 176.075 0.3 1 497 40 44 PHE CA C 56.108 0.3 1 498 40 44 PHE CB C 40.307 0.3 1 499 40 44 PHE CD1 C 131.414 0.3 1 500 40 44 PHE CD2 C 131.414 0.3 1 501 40 44 PHE CE1 C 131.025 0.3 1 502 40 44 PHE CE2 C 131.025 0.3 1 503 40 44 PHE CZ C 132.910 0.3 1 504 40 44 PHE N N 122.094 0.3 1 505 41 45 LEU H H 9.353 0.020 1 506 41 45 LEU HA H 4.958 0.020 1 507 41 45 LEU HB2 H 2.048 0.020 2 508 41 45 LEU HB3 H 1.167 0.020 2 509 41 45 LEU HD1 H 0.909 0.020 1 510 41 45 LEU HD2 H 0.792 0.020 1 511 41 45 LEU HG H 0.885 0.020 1 512 41 45 LEU C C 176.834 0.3 1 513 41 45 LEU CA C 53.670 0.3 1 514 41 45 LEU CB C 42.880 0.3 1 515 41 45 LEU CD1 C 26.926 0.3 1 516 41 45 LEU CD2 C 23.677 0.3 1 517 41 45 LEU CG C 26.676 0.3 1 518 41 45 LEU N N 123.821 0.3 1 519 42 46 GLN H H 9.245 0.020 1 520 42 46 GLN HA H 5.663 0.020 1 521 42 46 GLN HB2 H 1.695 0.020 2 522 42 46 GLN HB3 H 1.595 0.020 2 523 42 46 GLN HE21 H 7.847 0.020 1 524 42 46 GLN HE22 H 6.585 0.020 1 525 42 46 GLN HG2 H 2.221 0.020 2 526 42 46 GLN HG3 H 1.856 0.020 2 527 42 46 GLN C C 175.385 0.3 1 528 42 46 GLN CA C 52.949 0.3 1 529 42 46 GLN CB C 36.621 0.3 1 530 42 46 GLN CG C 37.925 0.3 1 531 42 46 GLN N N 121.490 0.3 1 532 42 46 GLN NE2 N 111.835 0.3 1 533 43 47 ILE H H 8.621 0.020 1 534 43 47 ILE HA H 4.189 0.020 1 535 43 47 ILE HB H 2.227 0.020 1 536 43 47 ILE HD1 H 0.159 0.020 1 537 43 47 ILE HG12 H 1.628 0.020 2 538 43 47 ILE HG13 H 1.095 0.020 2 539 43 47 ILE HG2 H 0.672 0.020 1 540 43 47 ILE C C 175.644 0.3 1 541 43 47 ILE CA C 58.962 0.3 1 542 43 47 ILE CB C 35.300 0.3 1 543 43 47 ILE CD1 C 10.178 0.3 1 544 43 47 ILE CG1 C 26.176 0.3 1 545 43 47 ILE CG2 C 17.427 0.3 1 546 43 47 ILE N N 119.874 0.3 1 547 44 48 LYS H H 9.269 0.020 1 548 44 48 LYS HA H 4.492 0.020 1 549 44 48 LYS HB2 H 1.941 0.020 2 550 44 48 LYS HB3 H 1.629 0.020 2 551 44 48 LYS C C 174.332 0.3 1 552 44 48 LYS CA C 56.413 0.3 1 553 44 48 LYS CB C 33.561 0.3 1 554 44 48 LYS N N 132.356 0.3 1 555 45 49 SER H H 7.421 0.020 1 556 45 49 SER HA H 4.623 0.020 1 557 45 49 SER HB2 H 3.785 0.020 2 558 45 49 SER HB3 H 3.753 0.020 2 559 45 49 SER C C 171.796 0.3 1 560 45 49 SER CA C 57.078 0.3 1 561 45 49 SER CB C 65.273 0.3 1 562 45 49 SER N N 110.586 0.3 1 563 46 50 LEU H H 8.618 0.020 1 564 46 50 LEU HA H 5.034 0.020 1 565 46 50 LEU HB2 H 1.698 0.020 2 566 46 50 LEU HB3 H 1.333 0.020 2 567 46 50 LEU HD1 H 0.768 0.020 1 568 46 50 LEU HD2 H 0.704 0.020 1 569 46 50 LEU HG H 1.512 0.020 1 570 46 50 LEU C C 176.437 0.3 1 571 46 50 LEU CA C 53.780 0.3 1 572 46 50 LEU CB C 44.201 0.3 1 573 46 50 LEU CD1 C 25.926 0.3 1 574 46 50 LEU CD2 C 25.926 0.3 1 575 46 50 LEU CG C 27.926 0.3 1 576 46 50 LEU N N 121.596 0.3 1 577 47 51 VAL H H 7.649 0.020 1 578 47 51 VAL HA H 3.985 0.020 1 579 47 51 VAL HB H 1.768 0.020 1 580 47 51 VAL HG1 H 1.007 0.020 1 581 47 51 VAL HG2 H 0.905 0.020 1 582 47 51 VAL C C 177.749 0.3 1 583 47 51 VAL CA C 62.120 0.3 1 584 47 51 VAL CB C 32.657 0.3 1 585 47 51 VAL CG1 C 20.927 0.3 1 586 47 51 VAL CG2 C 20.927 0.3 1 587 47 51 VAL N N 123.369 0.3 1 588 48 52 LEU H H 8.895 0.020 1 589 48 52 LEU HA H 3.941 0.020 1 590 48 52 LEU HB2 H 1.689 0.020 2 591 48 52 LEU HB3 H 1.553 0.020 2 592 48 52 LEU HD1 H 0.951 0.020 1 593 48 52 LEU HD2 H 0.899 0.020 1 594 48 52 LEU HG H 1.671 0.020 1 595 48 52 LEU C C 177.007 0.3 1 596 48 52 LEU CA C 57.992 0.3 1 597 48 52 LEU CB C 41.489 0.3 1 598 48 52 LEU CD1 C 24.677 0.3 1 599 48 52 LEU CD2 C 24.177 0.3 1 600 48 52 LEU CG C 26.926 0.3 1 601 48 52 LEU N N 131.685 0.3 1 602 49 53 ASP H H 8.547 0.020 1 603 49 53 ASP HA H 4.457 0.020 1 604 49 53 ASP HB2 H 2.910 0.020 2 605 49 53 ASP HB3 H 2.730 0.020 2 606 49 53 ASP C C 175.540 0.3 1 607 49 53 ASP CA C 54.418 0.3 1 608 49 53 ASP CB C 39.403 0.3 1 609 49 53 ASP N N 117.828 0.3 1 610 50 54 GLY H H 7.714 0.020 1 611 50 54 GLY HA2 H 4.565 0.020 2 612 50 54 GLY HA3 H 3.672 0.020 2 613 50 54 GLY CA C 44.886 0.3 1 614 50 54 GLY N N 106.536 0.3 1 615 51 55 PRO HA H 4.272 0.020 1 616 51 55 PRO HB2 H 2.681 0.020 2 617 51 55 PRO HB3 H 2.232 0.020 2 618 51 55 PRO HD2 H 3.833 0.020 2 619 51 55 PRO HD3 H 3.066 0.020 2 620 51 55 PRO HG2 H 2.588 0.020 2 621 51 55 PRO HG3 H 2.219 0.020 2 622 51 55 PRO C C 179.578 0.3 1 623 51 55 PRO CA C 65.972 0.3 1 624 51 55 PRO CB C 32.101 0.3 1 625 51 55 PRO CD C 49.174 0.3 1 626 51 55 PRO CG C 28.676 0.3 1 627 52 56 ALA H H 7.772 0.020 1 628 52 56 ALA HA H 4.234 0.020 1 629 52 56 ALA HB H 1.640 0.020 1 630 52 56 ALA C C 180.389 0.3 1 631 52 56 ALA CA C 55.387 0.3 1 632 52 56 ALA CB C 19.514 0.3 1 633 52 56 ALA N N 119.780 0.3 1 634 53 57 ALA H H 9.698 0.020 1 635 53 57 ALA HA H 4.136 0.020 1 636 53 57 ALA HB H 1.537 0.020 1 637 53 57 ALA C C 180.320 0.3 1 638 53 57 ALA CA C 54.806 0.3 1 639 53 57 ALA CB C 18.957 0.3 1 640 53 57 ALA N N 125.981 0.3 1 641 54 58 LEU H H 8.253 0.020 1 642 54 58 LEU HA H 4.062 0.020 1 643 54 58 LEU HB2 H 1.747 0.020 2 644 54 58 LEU HB3 H 1.507 0.020 2 645 54 58 LEU HD1 H 0.894 0.020 1 646 54 58 LEU HD2 H 0.793 0.020 1 647 54 58 LEU HG H 1.732 0.020 1 648 54 58 LEU C C 179.302 0.3 1 649 54 58 LEU CA C 57.382 0.3 1 650 54 58 LEU CB C 41.281 0.3 1 651 54 58 LEU CD1 C 22.927 0.3 1 652 54 58 LEU CD2 C 25.177 0.3 1 653 54 58 LEU CG C 27.176 0.3 1 654 54 58 LEU N N 119.015 0.3 1 655 55 59 ASP H H 7.754 0.020 1 656 55 59 ASP HA H 4.454 0.020 1 657 55 59 ASP HB2 H 2.814 0.020 2 658 55 59 ASP HB3 H 2.617 0.020 2 659 55 59 ASP C C 177.818 0.3 1 660 55 59 ASP CA C 56.523 0.3 1 661 55 59 ASP CB C 43.645 0.3 1 662 55 59 ASP N N 118.664 0.3 1 663 56 60 GLY H H 7.396 0.020 1 664 56 60 GLY HA2 H 3.940 0.020 1 665 56 60 GLY HA3 H 3.940 0.020 1 666 56 60 GLY C C 174.677 0.3 1 667 56 60 GLY CA C 46.826 0.3 1 668 56 60 GLY N N 103.380 0.3 1 669 57 61 LYS H H 7.834 0.020 1 670 57 61 LYS HA H 4.349 0.020 1 671 57 61 LYS HB2 H 1.641 0.020 2 672 57 61 LYS HB3 H 1.558 0.020 2 673 57 61 LYS HG2 H 1.342 0.020 1 674 57 61 LYS HG3 H 1.342 0.020 1 675 57 61 LYS C C 176.834 0.3 1 676 57 61 LYS CA C 57.521 0.3 1 677 57 61 LYS CB C 33.631 0.3 1 678 57 61 LYS N N 118.748 0.3 1 679 58 62 MET H H 8.665 0.020 1 680 58 62 MET HA H 3.930 0.020 1 681 58 62 MET HB2 H 1.820 0.020 2 682 58 62 MET HB3 H 1.631 0.020 2 683 58 62 MET HE H 1.149 0.020 1 684 58 62 MET HG2 H 2.128 0.020 1 685 58 62 MET HG3 H 2.128 0.020 1 686 58 62 MET C C 173.366 0.3 1 687 58 62 MET CA C 55.775 0.3 1 688 58 62 MET CB C 35.856 0.3 1 689 58 62 MET CE C 16.177 0.3 1 690 58 62 MET CG C 31.176 0.3 1 691 58 62 MET N N 120.217 0.3 1 692 59 63 GLU H H 8.524 0.020 1 693 59 63 GLU HA H 4.539 0.020 1 694 59 63 GLU HB2 H 1.601 0.020 2 695 59 63 GLU HB3 H 1.518 0.020 2 696 59 63 GLU C C 175.989 0.3 1 697 59 63 GLU CA C 54.418 0.3 1 698 59 63 GLU CB C 33.979 0.3 1 699 59 63 GLU N N 122.158 0.3 1 700 60 64 THR H H 8.586 0.020 1 701 60 64 THR HA H 3.622 0.020 1 702 60 64 THR HB H 4.088 0.020 1 703 60 64 THR HG2 H 1.207 0.020 1 704 60 64 THR C C 176.526 0.3 1 705 60 64 THR CA C 63.949 0.3 1 706 60 64 THR CB C 68.472 0.3 1 707 60 64 THR CG2 C 22.677 0.3 1 708 60 64 THR N N 115.014 0.3 1 709 61 65 GLY H H 10.151 0.020 1 710 61 65 GLY HA2 H 4.685 0.020 2 711 61 65 GLY HA3 H 3.384 0.020 2 712 61 65 GLY C C 174.919 0.3 1 713 61 65 GLY CA C 44.443 0.3 1 714 61 65 GLY N N 114.849 0.3 1 715 62 66 ASP H H 8.006 0.020 1 716 62 66 ASP HA H 4.506 0.020 1 717 62 66 ASP HB2 H 2.566 0.020 2 718 62 66 ASP HB3 H 2.242 0.020 2 719 62 66 ASP C C 175.368 0.3 1 720 62 66 ASP CA C 56.274 0.3 1 721 62 66 ASP CB C 40.724 0.3 1 722 62 66 ASP N N 125.517 0.3 1 723 63 67 VAL H H 8.744 0.020 1 724 63 67 VAL HA H 4.466 0.020 1 725 63 67 VAL HB H 1.703 0.020 1 726 63 67 VAL HG1 H 0.618 0.020 1 727 63 67 VAL HG2 H 0.278 0.020 1 728 63 67 VAL C C 176.955 0.3 1 729 63 67 VAL CA C 60.984 0.3 1 730 63 67 VAL CB C 34.326 0.3 1 731 63 67 VAL CG1 C 22.427 0.3 1 732 63 67 VAL CG2 C 20.177 0.3 1 733 63 67 VAL N N 123.050 0.3 1 734 64 68 ILE H H 8.530 0.020 1 735 64 68 ILE HA H 3.845 0.020 1 736 64 68 ILE HB H 1.701 0.020 1 737 64 68 ILE HD1 H 0.826 0.020 1 738 64 68 ILE HG12 H 1.530 0.020 2 739 64 68 ILE HG13 H 0.482 0.020 2 740 64 68 ILE HG2 H 0.627 0.020 1 741 64 68 ILE C C 172.658 0.3 1 742 64 68 ILE CA C 62.758 0.3 1 743 64 68 ILE CB C 37.247 0.3 1 744 64 68 ILE CD1 C 13.928 0.3 1 745 64 68 ILE CG1 C 27.426 0.3 1 746 64 68 ILE CG2 C 18.427 0.3 1 747 64 68 ILE N N 126.501 0.3 1 748 65 69 VAL H H 8.844 0.020 1 749 65 69 VAL HA H 3.893 0.020 1 750 65 69 VAL HB H 1.746 0.020 1 751 65 69 VAL HG1 H 0.971 0.020 1 752 65 69 VAL HG2 H 0.729 0.020 1 753 65 69 VAL C C 176.541 0.3 1 754 65 69 VAL CA C 64.088 0.3 1 755 65 69 VAL CB C 32.866 0.3 1 756 65 69 VAL CG1 C 21.677 0.3 1 757 65 69 VAL CG2 C 23.427 0.3 1 758 65 69 VAL N N 128.716 0.3 1 759 66 70 SER H H 7.844 0.020 1 760 66 70 SER HA H 5.303 0.020 1 761 66 70 SER HB2 H 3.580 0.020 2 762 66 70 SER HB3 H 3.516 0.020 2 763 66 70 SER C C 172.279 0.3 1 764 66 70 SER CA C 56.939 0.3 1 765 66 70 SER CB C 65.968 0.3 1 766 66 70 SER N N 110.804 0.3 1 767 67 71 VAL H H 8.360 0.020 1 768 67 71 VAL HA H 4.477 0.020 1 769 67 71 VAL HB H 1.732 0.020 1 770 67 71 VAL HG1 H 0.705 0.020 1 771 67 71 VAL HG2 H 0.705 0.020 1 772 67 71 VAL C C 175.956 0.3 1 773 67 71 VAL CA C 60.846 0.3 1 774 67 71 VAL CB C 33.700 0.3 1 775 67 71 VAL CG1 C 21.427 0.3 1 776 67 71 VAL CG2 C 21.427 0.3 1 777 67 71 VAL N N 121.775 0.3 1 778 68 72 ASN H H 9.994 0.020 1 779 68 72 ASN HA H 4.560 0.020 1 780 68 72 ASN HB2 H 3.160 0.020 2 781 68 72 ASN HB3 H 2.959 0.020 2 782 68 72 ASN HD21 H 8.010 0.020 1 783 68 72 ASN HD22 H 6.971 0.020 1 784 68 72 ASN CA C 54.667 0.3 1 785 68 72 ASN CB C 36.343 0.3 1 786 68 72 ASN N N 128.330 0.3 1 787 68 72 ASN ND2 N 112.270 0.3 1 788 69 73 ASP H H 8.868 0.020 1 789 69 73 ASP HA H 4.324 0.020 1 790 69 73 ASP HB2 H 2.885 0.020 2 791 69 73 ASP HB3 H 2.848 0.020 2 792 69 73 ASP C C 175.350 0.3 1 793 69 73 ASP CA C 55.748 0.3 1 794 69 73 ASP CB C 40.029 0.3 1 795 69 73 ASP N N 114.741 0.3 1 796 70 74 THR H H 8.022 0.020 1 797 70 74 THR HA H 4.350 0.020 1 798 70 74 THR HB H 4.084 0.020 1 799 70 74 THR HG2 H 1.103 0.020 1 800 70 74 THR C C 172.900 0.3 1 801 70 74 THR CA C 62.176 0.3 1 802 70 74 THR CB C 70.210 0.3 1 803 70 74 THR CG2 C 21.177 0.3 1 804 70 74 THR N N 118.446 0.3 1 805 71 75 CYS H H 9.092 0.020 1 806 71 75 CYS HA H 4.544 0.020 1 807 71 75 CYS HB2 H 3.236 0.020 2 808 71 75 CYS HB3 H 2.823 0.020 2 809 71 75 CYS C C 175.713 0.3 1 810 71 75 CYS CA C 59.654 0.3 1 811 71 75 CYS CB C 27.163 0.3 1 812 71 75 CYS N N 129.387 0.3 1 813 72 76 VAL H H 8.762 0.020 1 814 72 76 VAL HA H 3.969 0.020 1 815 72 76 VAL HB H 2.034 0.020 1 816 72 76 VAL HG1 H 0.420 0.020 1 817 72 76 VAL HG2 H 0.268 0.020 1 818 72 76 VAL C C 176.610 0.3 1 819 72 76 VAL CA C 59.848 0.3 1 820 72 76 VAL CB C 30.571 0.3 1 821 72 76 VAL CG1 C 19.677 0.3 1 822 72 76 VAL CG2 C 20.427 0.3 1 823 72 76 VAL N N 121.775 0.3 1 824 73 77 LEU H H 7.783 0.020 1 825 73 77 LEU HA H 4.633 0.020 1 826 73 77 LEU HB2 H 2.007 0.020 2 827 73 77 LEU HB3 H 1.819 0.020 2 828 73 77 LEU HD1 H 1.098 0.020 1 829 73 77 LEU HD2 H 0.719 0.020 1 830 73 77 LEU HG H 1.951 0.020 1 831 73 77 LEU C C 178.034 0.3 1 832 73 77 LEU CA C 56.634 0.3 1 833 73 77 LEU CB C 40.585 0.3 1 834 73 77 LEU CD1 C 23.427 0.3 1 835 73 77 LEU CD2 C 25.177 0.3 1 836 73 77 LEU CG C 26.176 0.3 1 837 73 77 LEU N N 124.208 0.3 1 838 74 78 GLY H H 9.831 0.020 1 839 74 78 GLY HA2 H 4.688 0.020 2 840 74 78 GLY HA3 H 3.920 0.020 2 841 74 78 GLY C C 174.867 0.3 1 842 74 78 GLY CA C 45.884 0.3 1 843 74 78 GLY N N 117.374 0.3 1 844 75 79 HIS H H 8.388 0.020 1 845 75 79 HIS HA H 4.734 0.020 1 846 75 79 HIS HB2 H 3.447 0.020 2 847 75 79 HIS HB3 H 3.103 0.020 2 848 75 79 HIS HD2 H 6.416 0.020 1 849 75 79 HIS HE1 H 7.638 0.020 1 850 75 79 HIS C C 176.610 0.3 1 851 75 79 HIS CA C 56.468 0.3 1 852 75 79 HIS CB C 31.197 0.3 1 853 75 79 HIS CD2 C 118.471 0.3 1 854 75 79 HIS CE1 C 139.136 0.3 1 855 75 79 HIS N N 123.271 0.3 1 856 76 80 THR H H 8.615 0.020 1 857 76 80 THR HA H 4.550 0.020 1 858 76 80 THR HB H 4.846 0.020 1 859 76 80 THR HG2 H 1.118 0.020 1 860 76 80 THR C C 175.747 0.3 1 861 76 80 THR CA C 60.209 0.3 1 862 76 80 THR CB C 70.906 0.3 1 863 76 80 THR CG2 C 21.427 0.3 1 864 76 80 THR N N 110.250 0.3 1 865 77 81 HIS H H 9.148 0.020 1 866 77 81 HIS HA H 4.025 0.020 1 867 77 81 HIS HB2 H 3.568 0.020 2 868 77 81 HIS HB3 H 3.138 0.020 2 869 77 81 HIS HD2 H 6.825 0.020 1 870 77 81 HIS HE1 H 7.929 0.020 1 871 77 81 HIS C C 177.283 0.3 1 872 77 81 HIS CA C 60.430 0.3 1 873 77 81 HIS CB C 29.250 0.3 1 874 77 81 HIS CD2 C 119.838 0.3 1 875 77 81 HIS CE1 C 138.122 0.3 1 876 77 81 HIS N N 122.177 0.3 1 877 78 82 ALA H H 8.611 0.020 1 878 78 82 ALA HA H 4.043 0.020 1 879 78 82 ALA HB H 1.429 0.020 1 880 78 82 ALA C C 181.062 0.3 1 881 78 82 ALA CA C 55.110 0.3 1 882 78 82 ALA CB C 18.193 0.3 1 883 78 82 ALA N N 119.800 0.3 1 884 79 83 GLN H H 7.792 0.020 1 885 79 83 GLN HA H 3.965 0.020 1 886 79 83 GLN HB2 H 2.452 0.020 2 887 79 83 GLN HB3 H 1.930 0.020 2 888 79 83 GLN HE21 H 7.307 0.020 1 889 79 83 GLN HE22 H 6.473 0.020 1 890 79 83 GLN HG2 H 2.416 0.020 2 891 79 83 GLN HG3 H 2.317 0.020 2 892 79 83 GLN C C 179.578 0.3 1 893 79 83 GLN CA C 58.879 0.3 1 894 79 83 GLN CB C 29.458 0.3 1 895 79 83 GLN CG C 34.926 0.3 1 896 79 83 GLN N N 116.917 0.3 1 897 79 83 GLN NE2 N 111.059 0.3 1 898 80 84 VAL H H 8.166 0.020 1 899 80 84 VAL HA H 3.862 0.020 1 900 80 84 VAL HB H 1.944 0.020 1 901 80 84 VAL HG1 H 0.883 0.020 1 902 80 84 VAL HG2 H 0.864 0.020 1 903 80 84 VAL C C 176.783 0.3 1 904 80 84 VAL CA C 65.501 0.3 1 905 80 84 VAL CB C 31.266 0.3 1 906 80 84 VAL CG1 C 24.427 0.3 1 907 80 84 VAL CG2 C 21.677 0.3 1 908 80 84 VAL N N 121.020 0.3 1 909 81 85 VAL H H 8.501 0.020 1 910 81 85 VAL HA H 3.751 0.020 1 911 81 85 VAL HB H 2.118 0.020 1 912 81 85 VAL HG1 H 0.960 0.020 1 913 81 85 VAL HG2 H 0.960 0.020 1 914 81 85 VAL C C 178.577 0.3 1 915 81 85 VAL CA C 66.997 0.3 1 916 81 85 VAL CB C 30.919 0.3 1 917 81 85 VAL CG1 C 23.177 0.3 1 918 81 85 VAL CG2 C 21.427 0.3 1 919 81 85 VAL N N 122.408 0.3 1 920 82 86 LYS H H 7.420 0.020 1 921 82 86 LYS HA H 4.114 0.020 1 922 82 86 LYS HB2 H 1.954 0.020 2 923 82 86 LYS HB3 H 1.911 0.020 2 924 82 86 LYS HD2 H 1.702 0.020 1 925 82 86 LYS HD3 H 1.702 0.020 1 926 82 86 LYS HE2 H 2.980 0.020 1 927 82 86 LYS HE3 H 2.980 0.020 1 928 82 86 LYS HG2 H 1.571 0.020 2 929 82 86 LYS HG3 H 1.469 0.020 2 930 82 86 LYS C C 179.578 0.3 1 931 82 86 LYS CA C 59.433 0.3 1 932 82 86 LYS CB C 31.962 0.3 1 933 82 86 LYS CD C 29.176 0.3 1 934 82 86 LYS CE C 41.925 0.3 1 935 82 86 LYS CG C 25.177 0.3 1 936 82 86 LYS N N 119.880 0.3 1 937 83 87 ILE H H 7.333 0.020 1 938 83 87 ILE HA H 3.711 0.020 1 939 83 87 ILE HB H 1.802 0.020 1 940 83 87 ILE HD1 H 0.821 0.020 1 941 83 87 ILE HG12 H 1.883 0.020 2 942 83 87 ILE HG13 H 1.045 0.020 2 943 83 87 ILE HG2 H 0.723 0.020 1 944 83 87 ILE C C 179.837 0.3 1 945 83 87 ILE CA C 65.528 0.3 1 946 83 87 ILE CB C 37.664 0.3 1 947 83 87 ILE CD1 C 13.678 0.3 1 948 83 87 ILE CG1 C 27.926 0.3 1 949 83 87 ILE CG2 C 16.677 0.3 1 950 83 87 ILE N N 120.568 0.3 1 951 84 88 PHE H H 7.930 0.020 1 952 84 88 PHE HA H 4.664 0.020 1 953 84 88 PHE HB2 H 3.551 0.020 2 954 84 88 PHE HB3 H 3.374 0.020 2 955 84 88 PHE HD1 H 7.158 0.020 1 956 84 88 PHE HD2 H 7.158 0.020 1 957 84 88 PHE HE1 H 7.040 0.020 1 958 84 88 PHE HE2 H 7.040 0.020 1 959 84 88 PHE HZ H 6.918 0.020 1 960 84 88 PHE C C 179.561 0.3 1 961 84 88 PHE CA C 59.516 0.3 1 962 84 88 PHE CB C 37.386 0.3 1 963 84 88 PHE CD1 C 130.247 0.3 1 964 84 88 PHE CD2 C 130.247 0.3 1 965 84 88 PHE CE1 C 130.666 0.3 1 966 84 88 PHE CE2 C 130.666 0.3 1 967 84 88 PHE CZ C 128.063 0.3 1 968 84 88 PHE N N 118.748 0.3 1 969 85 89 GLN H H 8.975 0.020 1 970 85 89 GLN HA H 4.067 0.020 1 971 85 89 GLN HB2 H 2.289 0.020 2 972 85 89 GLN HB3 H 2.158 0.020 2 973 85 89 GLN HE21 H 7.501 0.020 1 974 85 89 GLN HE22 H 6.857 0.020 1 975 85 89 GLN HG2 H 2.641 0.020 2 976 85 89 GLN HG3 H 2.492 0.020 2 977 85 89 GLN C C 176.972 0.3 1 978 85 89 GLN CA C 58.602 0.3 1 979 85 89 GLN CB C 28.624 0.3 1 980 85 89 GLN CG C 34.176 0.3 1 981 85 89 GLN N N 119.795 0.3 1 982 85 89 GLN NE2 N 112.213 0.3 1 983 86 90 SER H H 7.675 0.020 1 984 86 90 SER HA H 4.325 0.020 1 985 86 90 SER HB2 H 4.068 0.020 1 986 86 90 SER HB3 H 4.068 0.020 1 987 86 90 SER C C 174.056 0.3 1 988 86 90 SER CA C 59.904 0.3 1 989 86 90 SER CB C 63.812 0.3 1 990 86 90 SER N N 113.454 0.3 1 991 87 91 ILE H H 7.242 0.020 1 992 87 91 ILE HA H 4.364 0.020 1 993 87 91 ILE HB H 2.118 0.020 1 994 87 91 ILE HD1 H 1.026 0.020 1 995 87 91 ILE HG12 H 2.017 0.020 2 996 87 91 ILE HG13 H 1.620 0.020 2 997 87 91 ILE HG2 H 1.189 0.020 1 998 87 91 ILE CA C 58.823 0.3 1 999 87 91 ILE CB C 38.707 0.3 1 1000 87 91 ILE CD1 C 12.928 0.3 1 1001 87 91 ILE CG1 C 27.426 0.3 1 1002 87 91 ILE CG2 C 16.927 0.3 1 1003 87 91 ILE N N 126.422 0.3 1 1004 88 92 PRO HA H 4.488 0.020 1 1005 88 92 PRO HB2 H 2.331 0.020 2 1006 88 92 PRO HB3 H 1.821 0.020 2 1007 88 92 PRO HD2 H 4.128 0.020 2 1008 88 92 PRO HD3 H 3.648 0.020 2 1009 88 92 PRO HG2 H 2.049 0.020 1 1010 88 92 PRO HG3 H 2.049 0.020 1 1011 88 92 PRO C C 176.748 0.3 1 1012 88 92 PRO CA C 62.808 0.3 1 1013 88 92 PRO CB C 32.171 0.3 1 1014 88 92 PRO CD C 51.174 0.3 1 1015 88 92 PRO CG C 27.676 0.3 1 1016 89 93 ILE H H 8.353 0.020 1 1017 89 93 ILE HA H 3.131 0.020 1 1018 89 93 ILE HB H 1.614 0.020 1 1019 89 93 ILE HD1 H 0.884 0.020 1 1020 89 93 ILE HG12 H 0.935 0.020 2 1021 89 93 ILE HG13 H 0.882 0.020 2 1022 89 93 ILE HG2 H 0.760 0.020 1 1023 89 93 ILE C C 177.680 0.3 1 1024 89 93 ILE CA C 64.642 0.3 1 1025 89 93 ILE CB C 37.247 0.3 1 1026 89 93 ILE CD1 C 12.806 0.3 1 1027 89 93 ILE CG1 C 28.676 0.3 1 1028 89 93 ILE CG2 C 17.177 0.3 1 1029 89 93 ILE N N 121.560 0.3 1 1030 90 94 GLY H H 8.668 0.020 1 1031 90 94 GLY HA2 H 4.438 0.020 2 1032 90 94 GLY HA3 H 3.137 0.020 2 1033 90 94 GLY C C 173.677 0.3 1 1034 90 94 GLY CA C 44.942 0.3 1 1035 90 94 GLY N N 116.893 0.3 1 1036 91 95 ALA H H 8.036 0.020 1 1037 91 95 ALA HA H 4.707 0.020 1 1038 91 95 ALA HB H 1.628 0.020 1 1039 91 95 ALA C C 175.937 0.3 1 1040 91 95 ALA CA C 51.231 0.3 1 1041 91 95 ALA CB C 20.140 0.3 1 1042 91 95 ALA N N 125.131 0.3 1 1043 92 96 SER H H 8.374 0.020 1 1044 92 96 SER HA H 5.817 0.020 1 1045 92 96 SER HB2 H 3.664 0.020 2 1046 92 96 SER HB3 H 3.554 0.020 2 1047 92 96 SER C C 173.642 0.3 1 1048 92 96 SER CA C 57.438 0.3 1 1049 92 96 SER CB C 65.968 0.3 1 1050 92 96 SER N N 113.119 0.3 1 1051 93 97 VAL H H 9.068 0.020 1 1052 93 97 VAL HA H 4.868 0.020 1 1053 93 97 VAL HB H 1.859 0.020 1 1054 93 97 VAL HG1 H 0.884 0.020 1 1055 93 97 VAL HG2 H 0.500 0.020 1 1056 93 97 VAL C C 172.348 0.3 1 1057 93 97 VAL CA C 58.934 0.3 1 1058 93 97 VAL CB C 35.648 0.3 1 1059 93 97 VAL CG1 C 22.927 0.3 1 1060 93 97 VAL CG2 C 20.927 0.3 1 1061 93 97 VAL N N 121.070 0.3 1 1062 94 98 ASP H H 8.426 0.020 1 1063 94 98 ASP HA H 5.209 0.020 1 1064 94 98 ASP HB2 H 2.689 0.020 2 1065 94 98 ASP HB3 H 2.642 0.020 2 1066 94 98 ASP C C 175.851 0.3 1 1067 94 98 ASP CA C 53.725 0.3 1 1068 94 98 ASP CB C 43.019 0.3 1 1069 94 98 ASP N N 126.468 0.3 1 1070 95 99 LEU H H 9.102 0.020 1 1071 95 99 LEU HA H 5.110 0.020 1 1072 95 99 LEU HB2 H 1.518 0.020 2 1073 95 99 LEU HB3 H 1.064 0.020 2 1074 95 99 LEU HD1 H 0.488 0.020 1 1075 95 99 LEU HD2 H 0.911 0.020 1 1076 95 99 LEU HG H 1.468 0.020 1 1077 95 99 LEU C C 174.626 0.3 1 1078 95 99 LEU CA C 53.559 0.3 1 1079 95 99 LEU CB C 45.731 0.3 1 1080 95 99 LEU CD1 C 26.676 0.3 1 1081 95 99 LEU CD2 C 25.177 0.3 1 1082 95 99 LEU CG C 26.676 0.3 1 1083 95 99 LEU N N 124.828 0.3 1 1084 96 100 GLU H H 8.088 0.020 1 1085 96 100 GLU HA H 4.962 0.020 1 1086 96 100 GLU HB2 H 2.107 0.020 2 1087 96 100 GLU HB3 H 1.817 0.020 2 1088 96 100 GLU HG2 H 1.984 0.020 2 1089 96 100 GLU HG3 H 1.928 0.020 2 1090 96 100 GLU C C 174.677 0.3 1 1091 96 100 GLU CA C 55.000 0.3 1 1092 96 100 GLU CB C 32.310 0.3 1 1093 96 100 GLU CG C 36.425 0.3 1 1094 96 100 GLU N N 123.020 0.3 1 1095 97 101 LEU H H 9.427 0.020 1 1096 97 101 LEU HA H 5.614 0.020 1 1097 97 101 LEU HB2 H 1.581 0.020 2 1098 97 101 LEU HB3 H 1.346 0.020 2 1099 97 101 LEU HD1 H 0.665 0.020 1 1100 97 101 LEU HD2 H 0.665 0.020 1 1101 97 101 LEU HG H 1.447 0.020 1 1102 97 101 LEU C C 175.471 0.3 1 1103 97 101 LEU CA C 52.450 0.3 1 1104 97 101 LEU CB C 44.619 0.3 1 1105 97 101 LEU CD1 C 25.177 0.3 1 1106 97 101 LEU CD2 C 25.177 0.3 1 1107 97 101 LEU CG C 27.426 0.3 1 1108 97 101 LEU N N 127.206 0.3 1 1109 98 102 CYS H H 9.089 0.020 1 1110 98 102 CYS HA H 4.926 0.020 1 1111 98 102 CYS HB2 H 2.030 0.020 1 1112 98 102 CYS HB3 H 2.030 0.020 1 1113 98 102 CYS C C 173.543 0.3 1 1114 98 102 CYS CA C 56.939 0.3 1 1115 98 102 CYS CB C 28.693 0.3 1 1116 98 102 CYS N N 119.443 0.3 1 1117 99 103 ARG H H 9.879 0.020 1 1118 99 103 ARG HA H 4.520 0.020 1 1119 99 103 ARG HB2 H 1.623 0.020 1 1120 99 103 ARG HB3 H 1.623 0.020 1 1121 99 103 ARG HD2 H 3.272 0.020 2 1122 99 103 ARG HD3 H 2.752 0.020 2 1123 99 103 ARG HE H 9.061 0.020 1 1124 99 103 ARG HG2 H 1.512 0.020 1 1125 99 103 ARG HG3 H 1.512 0.020 1 1126 99 103 ARG HH11 H 9.772 0.020 1 1127 99 103 ARG HH12 H 8.530 0.020 1 1128 99 103 ARG HH21 H 6.650 0.020 1 1129 99 103 ARG HH22 H 6.650 0.020 1 1130 99 103 ARG C C 174.833 0.3 1 1131 99 103 ARG CA C 56.662 0.3 1 1132 99 103 ARG CB C 33.005 0.3 1 1133 99 103 ARG CD C 43.303 0.3 1 1134 99 103 ARG CG C 25.555 0.3 1 1135 99 103 ARG CZ C 159.761 0.3 1 1136 99 103 ARG N N 137.523 0.3 1 1137 99 103 ARG NE N 115.336 0.3 1 1138 99 103 ARG NH1 N 75.320 0.3 1 1139 99 103 ARG NH2 N 71.783 0.3 1 1140 100 104 GLY H H 8.760 0.020 1 1141 100 104 GLY HA2 H 4.347 0.020 2 1142 100 104 GLY HA3 H 3.515 0.020 2 1143 100 104 GLY C C 173.055 0.3 1 1144 100 104 GLY CA C 45.440 0.3 1 1145 100 104 GLY N N 116.440 0.3 1 1146 101 105 TYR H H 9.608 0.020 1 1147 101 105 TYR HA H 4.776 0.020 1 1148 101 105 TYR HB2 H 3.084 0.020 2 1149 101 105 TYR HB3 H 2.910 0.020 2 1150 101 105 TYR HD1 H 7.047 0.020 1 1151 101 105 TYR HD2 H 7.047 0.020 1 1152 101 105 TYR HE1 H 6.719 0.020 1 1153 101 105 TYR HE2 H 6.719 0.020 1 1154 101 105 TYR CA C 56.690 0.3 1 1155 101 105 TYR CB C 36.830 0.3 1 1156 101 105 TYR CD1 C 132.725 0.3 1 1157 101 105 TYR CD2 C 132.725 0.3 1 1158 101 105 TYR CE1 C 118.285 0.3 1 1159 101 105 TYR CE2 C 118.285 0.3 1 1160 101 105 TYR N N 124.794 0.3 1 1161 102 106 PRO HA H 4.596 0.020 1 1162 102 106 PRO HB2 H 2.297 0.020 2 1163 102 106 PRO HB3 H 2.051 0.020 2 1164 102 106 PRO HD2 H 3.913 0.020 1 1165 102 106 PRO HD3 H 3.913 0.020 1 1166 102 106 PRO HG2 H 2.101 0.020 1 1167 102 106 PRO HG3 H 2.101 0.020 1 1168 102 106 PRO C C 178.284 0.3 1 1169 102 106 PRO CA C 61.954 0.3 1 1170 102 106 PRO CB C 31.962 0.3 1 1171 102 106 PRO CD C 50.522 0.3 1 1172 102 106 PRO CG C 27.055 0.3 1 1173 103 107 LEU H H 8.677 0.020 1 1174 103 107 LEU HA H 4.474 0.020 1 1175 103 107 LEU HB2 H 1.626 0.020 2 1176 103 107 LEU HB3 H 1.533 0.020 2 1177 103 107 LEU HD1 H 0.984 0.020 1 1178 103 107 LEU HD2 H 0.911 0.020 1 1179 103 107 LEU HG H 1.670 0.020 1 1180 103 107 LEU CA C 53.531 0.3 1 1181 103 107 LEU CB C 41.976 0.3 1 1182 103 107 LEU CD1 C 25.676 0.3 1 1183 103 107 LEU CD2 C 24.427 0.3 1 1184 103 107 LEU CG C 27.676 0.3 1 1185 103 107 LEU N N 123.285 0.3 1 1186 104 108 PRO HA H 4.517 0.020 1 1187 104 108 PRO HB2 H 2.386 0.020 2 1188 104 108 PRO HB3 H 1.923 0.020 2 1189 104 108 PRO HD2 H 4.025 0.020 2 1190 104 108 PRO HD3 H 3.464 0.020 2 1191 104 108 PRO HG2 H 2.126 0.020 2 1192 104 108 PRO HG3 H 2.079 0.020 2 1193 104 108 PRO C C 176.179 0.3 1 1194 104 108 PRO CA C 62.896 0.3 1 1195 104 108 PRO CB C 32.240 0.3 1 1196 104 108 PRO CD C 50.424 0.3 1 1197 104 108 PRO CG C 27.676 0.3 1 1198 105 109 PHE H H 8.333 0.020 1 1199 105 109 PHE HA H 4.404 0.020 1 1200 105 109 PHE HB2 H 3.193 0.020 2 1201 105 109 PHE HB3 H 2.929 0.020 2 1202 105 109 PHE HD1 H 7.205 0.020 1 1203 105 109 PHE HD2 H 7.205 0.020 1 1204 105 109 PHE HE1 H 7.354 0.020 1 1205 105 109 PHE HE2 H 7.354 0.020 1 1206 105 109 PHE C C 174.436 0.3 1 1207 105 109 PHE CA C 58.158 0.3 1 1208 105 109 PHE CB C 39.542 0.3 1 1209 105 109 PHE CD1 C 131.594 0.3 1 1210 105 109 PHE CD2 C 131.594 0.3 1 1211 105 109 PHE CE1 C 131.654 0.3 1 1212 105 109 PHE CE2 C 131.654 0.3 1 1213 105 109 PHE N N 121.979 0.3 1 1214 106 110 ASP H H 8.270 0.020 1 1215 106 110 ASP HA H 4.835 0.020 1 1216 106 110 ASP HB2 H 2.777 0.020 2 1217 106 110 ASP HB3 H 2.504 0.020 2 1218 106 110 ASP CA C 50.345 0.3 1 1219 106 110 ASP CB C 42.115 0.3 1 1220 106 110 ASP N N 127.307 0.3 1 1221 107 111 PRO HA H 4.178 0.020 1 1222 107 111 PRO HB2 H 2.336 0.020 2 1223 107 111 PRO HB3 H 2.000 0.020 2 1224 107 111 PRO HD2 H 3.863 0.020 2 1225 107 111 PRO HD3 H 3.531 0.020 2 1226 107 111 PRO HG2 H 2.012 0.020 2 1227 107 111 PRO HG3 H 1.945 0.020 2 1228 107 111 PRO C C 176.714 0.3 1 1229 107 111 PRO CA C 63.644 0.3 1 1230 107 111 PRO CB C 31.962 0.3 1 1231 107 111 PRO CD C 50.924 0.3 1 1232 107 111 PRO CG C 26.926 0.3 1 1233 108 112 ASP H H 8.176 0.020 1 1234 108 112 ASP HA H 4.634 0.020 1 1235 108 112 ASP HB2 H 2.733 0.020 2 1236 108 112 ASP HB3 H 2.527 0.020 2 1237 108 112 ASP C C 175.626 0.3 1 1238 108 112 ASP CA C 54.279 0.3 1 1239 108 112 ASP CB C 41.072 0.3 1 1240 108 112 ASP N N 118.536 0.3 1 1241 109 113 ASP H H 7.634 0.020 1 1242 109 113 ASP HA H 4.871 0.020 1 1243 109 113 ASP HB2 H 2.847 0.020 2 1244 109 113 ASP HB3 H 2.514 0.020 2 1245 109 113 ASP CA C 51.564 0.3 1 1246 109 113 ASP CB C 41.559 0.3 1 1247 109 113 ASP N N 121.776 0.3 1 1248 110 114 PRO HA H 4.455 0.020 1 1249 110 114 PRO HB2 H 2.309 0.020 2 1250 110 114 PRO HB3 H 1.998 0.020 2 1251 110 114 PRO HD2 H 3.853 0.020 1 1252 110 114 PRO HD3 H 3.853 0.020 1 1253 110 114 PRO HG2 H 2.028 0.020 2 1254 110 114 PRO HG3 H 1.968 0.020 2 1255 110 114 PRO C C 177.421 0.3 1 1256 110 114 PRO CA C 63.838 0.3 1 1257 110 114 PRO CB C 31.892 0.3 1 1258 110 114 PRO CD C 50.674 0.3 1 1259 110 114 PRO CG C 26.805 0.3 1 1260 111 115 ASN H H 8.564 0.020 1 1261 111 115 ASN HA H 4.715 0.020 1 1262 111 115 ASN HB2 H 2.866 0.020 2 1263 111 115 ASN HB3 H 2.829 0.020 2 1264 111 115 ASN HD21 H 7.922 0.020 1 1265 111 115 ASN HD22 H 6.995 0.020 1 1266 111 115 ASN C C 175.954 0.3 1 1267 111 115 ASN CA C 53.947 0.3 1 1268 111 115 ASN CB C 38.499 0.3 1 1269 111 115 ASN N N 118.009 0.3 1 1270 111 115 ASN ND2 N 115.115 0.3 1 1271 112 116 THR H H 7.961 0.020 1 1272 112 116 THR HA H 4.390 0.020 1 1273 112 116 THR HB H 4.227 0.020 1 1274 112 116 THR HG2 H 1.201 0.020 1 1275 112 116 THR C C 174.626 0.3 1 1276 112 116 THR CA C 62.287 0.3 1 1277 112 116 THR CB C 69.584 0.3 1 1278 112 116 THR CG2 C 21.677 0.3 1 1279 112 116 THR N N 113.840 0.3 1 1280 113 117 SER H H 8.167 0.020 1 1281 113 117 SER HA H 4.510 0.020 1 1282 113 117 SER HB2 H 3.883 0.020 1 1283 113 117 SER HB3 H 3.883 0.020 1 1284 113 117 SER C C 174.298 0.3 1 1285 113 117 SER CA C 58.491 0.3 1 1286 113 117 SER CB C 63.882 0.3 1 1287 113 117 SER N N 117.955 0.3 1 1288 114 118 LEU H H 8.185 0.020 1 1289 114 118 LEU HA H 4.350 0.020 1 1290 114 118 LEU HB2 H 1.574 0.020 1 1291 114 118 LEU HB3 H 1.574 0.020 1 1292 114 118 LEU HG H 1.530 0.020 1 1293 114 118 LEU C C 177.387 0.3 1 1294 114 118 LEU CA C 55.332 0.3 1 1295 114 118 LEU CB C 42.185 0.3 1 1296 114 118 LEU CG C 27.554 0.3 1 1297 114 118 LEU N N 124.661 0.3 1 1298 115 119 VAL H H 8.138 0.020 1 1299 115 119 VAL HA H 4.174 0.020 1 1300 115 119 VAL HB H 2.093 0.020 1 1301 115 119 VAL HG1 H 0.945 0.020 1 1302 115 119 VAL HG2 H 0.945 0.020 1 1303 115 119 VAL C C 176.403 0.3 1 1304 115 119 VAL CA C 62.481 0.3 1 1305 115 119 VAL CB C 32.588 0.3 1 1306 115 119 VAL CG1 C 20.927 0.3 1 1307 115 119 VAL CG2 C 20.927 0.3 1 1308 115 119 VAL N N 121.908 0.3 1 1309 116 120 THR H H 8.226 0.020 1 1310 116 120 THR HA H 4.388 0.020 1 1311 116 120 THR HB H 4.322 0.020 1 1312 116 120 THR HG2 H 1.200 0.020 1 1313 116 120 THR C C 174.401 0.3 1 1314 116 120 THR CA C 61.677 0.3 1 1315 116 120 THR CB C 69.584 0.3 1 1316 116 120 THR CG2 C 21.927 0.3 1 1317 116 120 THR N N 118.634 0.3 1 1318 117 121 SER H H 8.289 0.020 1 1319 117 121 SER HA H 4.506 0.020 1 1320 117 121 SER HB2 H 3.863 0.020 1 1321 117 121 SER HB3 H 3.863 0.020 1 1322 117 121 SER C C 174.315 0.3 1 1323 117 121 SER CA C 58.158 0.3 1 1324 117 121 SER CB C 63.743 0.3 1 1325 117 121 SER N N 119.027 0.3 1 1326 118 122 VAL H H 8.132 0.020 1 1327 118 122 VAL HA H 4.134 0.020 1 1328 118 122 VAL HB H 2.074 0.020 1 1329 118 122 VAL HG1 H 0.920 0.020 1 1330 118 122 VAL HG2 H 0.920 0.020 1 1331 118 122 VAL C C 175.678 0.3 1 1332 118 122 VAL CA C 62.120 0.3 1 1333 118 122 VAL CB C 32.657 0.3 1 1334 118 122 VAL CG1 C 20.677 0.3 1 1335 118 122 VAL CG2 C 20.677 0.3 1 1336 118 122 VAL N N 122.374 0.3 1 1337 119 123 ALA H H 8.322 0.020 1 1338 119 123 ALA HA H 4.326 0.020 1 1339 119 123 ALA HB H 1.344 0.020 1 1340 119 123 ALA C C 177.387 0.3 1 1341 119 123 ALA CA C 52.312 0.3 1 1342 119 123 ALA CB C 19.166 0.3 1 1343 119 123 ALA N N 128.515 0.3 1 1344 120 124 ILE H H 8.155 0.020 1 1345 120 124 ILE HA H 4.122 0.020 1 1346 120 124 ILE HB H 1.842 0.020 1 1347 120 124 ILE HD1 H 0.847 0.020 1 1348 120 124 ILE HG12 H 1.478 0.020 2 1349 120 124 ILE HG13 H 1.184 0.020 2 1350 120 124 ILE HG2 H 0.890 0.020 1 1351 120 124 ILE C C 176.230 0.3 1 1352 120 124 ILE CA C 60.984 0.3 1 1353 120 124 ILE CB C 38.360 0.3 1 1354 120 124 ILE CD1 C 12.678 0.3 1 1355 120 124 ILE CG1 C 27.426 0.3 1 1356 120 124 ILE CG2 C 17.677 0.3 1 1357 120 124 ILE N N 121.589 0.3 1 1358 121 125 LEU H H 8.311 0.020 1 1359 121 125 LEU HA H 4.388 0.020 1 1360 121 125 LEU HB2 H 1.626 0.020 2 1361 121 125 LEU HB3 H 1.566 0.020 2 1362 121 125 LEU HD1 H 0.915 0.020 1 1363 121 125 LEU HD2 H 0.853 0.020 1 1364 121 125 LEU HG H 1.577 0.020 1 1365 121 125 LEU C C 176.903 0.3 1 1366 121 125 LEU CA C 54.916 0.3 1 1367 121 125 LEU CB C 42.393 0.3 1 1368 121 125 LEU CD1 C 24.677 0.3 1 1369 121 125 LEU CD2 C 23.427 0.3 1 1370 121 125 LEU CG C 26.926 0.3 1 1371 121 125 LEU N N 127.223 0.3 1 1372 122 126 ASP H H 8.301 0.020 1 1373 122 126 ASP HA H 4.558 0.020 1 1374 122 126 ASP HB2 H 2.671 0.020 2 1375 122 126 ASP HB3 H 2.591 0.020 2 1376 122 126 ASP C C 175.747 0.3 1 1377 122 126 ASP CA C 54.307 0.3 1 1378 122 126 ASP CB C 40.933 0.3 1 1379 122 126 ASP N N 122.106 0.3 1 1380 123 127 LYS H H 8.087 0.020 1 1381 123 127 LYS HA H 4.335 0.020 1 1382 123 127 LYS HB2 H 1.817 0.020 2 1383 123 127 LYS HB3 H 1.733 0.020 2 1384 123 127 LYS HD2 H 1.677 0.020 1 1385 123 127 LYS HD3 H 1.677 0.020 1 1386 123 127 LYS HE2 H 3.007 0.020 1 1387 123 127 LYS HE3 H 3.007 0.020 1 1388 123 127 LYS HG2 H 1.410 0.020 1 1389 123 127 LYS HG3 H 1.410 0.020 1 1390 123 127 LYS C C 176.127 0.3 1 1391 123 127 LYS CA C 55.775 0.3 1 1392 123 127 LYS CB C 33.353 0.3 1 1393 123 127 LYS CD C 29.176 0.3 1 1394 123 127 LYS CE C 42.175 0.3 1 1395 123 127 LYS CG C 24.427 0.3 1 1396 123 127 LYS N N 121.572 0.3 1 1397 124 128 GLU H H 8.475 0.020 1 1398 124 128 GLU HA H 4.541 0.020 1 1399 124 128 GLU HB2 H 2.089 0.020 2 1400 124 128 GLU HB3 H 1.915 0.020 2 1401 124 128 GLU HG2 H 2.325 0.020 1 1402 124 128 GLU HG3 H 2.325 0.020 1 1403 124 128 GLU CA C 54.418 0.3 1 1404 124 128 GLU CB C 29.389 0.3 1 1405 124 128 GLU CG C 36.175 0.3 1 1406 124 128 GLU N N 125.198 0.3 1 1407 125 129 PRO HA H 4.230 0.020 1 1408 125 129 PRO HB2 H 2.223 0.020 2 1409 125 129 PRO HB3 H 1.901 0.020 2 1410 125 129 PRO HD2 H 3.787 0.020 2 1411 125 129 PRO HD3 H 3.693 0.020 2 1412 125 129 PRO HG2 H 2.010 0.020 2 1413 125 129 PRO HG3 H 1.975 0.020 2 1414 125 129 PRO CA C 64.974 0.3 1 1415 125 129 PRO CB C 31.892 0.3 1 1416 125 129 PRO CD C 50.424 0.3 1 1417 125 129 PRO CG C 27.426 0.3 1 stop_ save_