data_18824 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structural characterization of the extended PDZ1 domain from NHERF1. ; _BMRB_accession_number 18824 _BMRB_flat_file_name bmr18824.str _Entry_type original _Submission_date 2012-11-06 _Accession_date 2012-11-06 _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 Bhattacharya Shibani . . 2 Ju Jeong H. . 3 Cowburn David . . 4 Bu Zimei . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 679 "13C chemical shifts" 479 "15N chemical shifts" 119 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-07-09 update BMRB 'update entry citation' 2013-04-22 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18825 'C-terminal CFTR peptide and extended PDZ1 domain from NHERF1' 18826 'C-terminal CFTR peptide and extended PDZ2 domain from NHERF1' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Ligand-Induced Dynamic Changes in Extended PDZ Domains from NHERF1.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23583913 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bhattacharya Shibani . . 2 Ju 'Jeong Ho' . . 3 Orlova Natalia . . 4 Khajeh 'Jahan Ali' . . 5 Cowburn David . . 6 Bu Zimei . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 425 _Journal_issue 14 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2509 _Page_last 2528 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'extended PDZ1 domain from NHERF1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'extended PDZ1 domain from NHERF1' $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_PDZ1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PDZ1 _Molecular_mass 12822.731 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 117 _Mol_residue_sequence ; GIDPFTMLPRLCCLEKGPNG YGFHLHGEKGKLGQYIRLVE PGSPAEKAGLLAGDRLVEVN GENVEKETHQQVVSRIRAAL NAVRLLVVDPETDEQLQKLG VQVREELLRAQEAPGQA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 4 GLY 2 5 ILE 3 6 ASP 4 7 PRO 5 8 PHE 6 9 THR 7 10 MET 8 11 LEU 9 12 PRO 10 13 ARG 11 14 LEU 12 15 CYS 13 16 CYS 14 17 LEU 15 18 GLU 16 19 LYS 17 20 GLY 18 21 PRO 19 22 ASN 20 23 GLY 21 24 TYR 22 25 GLY 23 26 PHE 24 27 HIS 25 28 LEU 26 29 HIS 27 30 GLY 28 31 GLU 29 32 LYS 30 33 GLY 31 34 LYS 32 35 LEU 33 36 GLY 34 37 GLN 35 38 TYR 36 39 ILE 37 40 ARG 38 41 LEU 39 42 VAL 40 43 GLU 41 44 PRO 42 45 GLY 43 46 SER 44 47 PRO 45 48 ALA 46 49 GLU 47 50 LYS 48 51 ALA 49 52 GLY 50 53 LEU 51 54 LEU 52 55 ALA 53 56 GLY 54 57 ASP 55 58 ARG 56 59 LEU 57 60 VAL 58 61 GLU 59 62 VAL 60 63 ASN 61 64 GLY 62 65 GLU 63 66 ASN 64 67 VAL 65 68 GLU 66 69 LYS 67 70 GLU 68 71 THR 69 72 HIS 70 73 GLN 71 74 GLN 72 75 VAL 73 76 VAL 74 77 SER 75 78 ARG 76 79 ILE 77 80 ARG 78 81 ALA 79 82 ALA 80 83 LEU 81 84 ASN 82 85 ALA 83 86 VAL 84 87 ARG 85 88 LEU 86 89 LEU 87 90 VAL 88 91 VAL 89 92 ASP 90 93 PRO 91 94 GLU 92 95 THR 93 96 ASP 94 97 GLU 95 98 GLN 96 99 LEU 97 100 GLN 98 101 LYS 99 102 LEU 100 103 GLY 101 104 VAL 102 105 GLN 103 106 VAL 104 107 ARG 105 108 GLU 106 109 GLU 107 110 LEU 108 111 LEU 109 112 ARG 110 113 ALA 111 114 GLN 112 115 GLU 113 116 ALA 114 117 PRO 115 118 GLY 116 119 GLN 117 120 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-03-04 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 18825 PDZ1 100.00 117 100.00 100.00 6.63e-77 PDB 1G9O "First Pdz Domain Of The Human Na+H+ EXCHANGER REGULATORY Factor" 76.92 91 100.00 100.00 8.61e-57 PDB 2M0T "Structural Characterization Of The Extended Pdz1 Domain From Nherf1" 100.00 117 100.00 100.00 6.63e-77 PDB 2M0U "Complex Structure Of C-terminal Cftr Peptide And Extended Pdz1 Domain From Nherf1" 100.00 117 100.00 100.00 6.63e-77 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $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 $PDZ1 'recombinant technology' . Escherichia coli 'Rosetta 2 (DE3)' pET151/D-TOPO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PDZ1 400 uM '[U-99% 13C; U-99% 15N]' TRIS 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' DTT 0.5 mM 'natural abundance' EDTA 0.5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 1.5 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version 2.2 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version 1.01 loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_5 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150 . mM pH 7.5 . pH pressure 1 . atm temperature 288 . 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D H(CCO)NH' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'extended PDZ1 domain from NHERF1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 4 1 GLY HA2 H 4.722 0.05 2 2 4 1 GLY HA3 H 3.721 0.05 2 3 4 1 GLY C C 169.725 0.50 1 4 4 1 GLY CA C 42.968 0.50 1 5 5 2 ILE H H 8.370 0.05 1 6 5 2 ILE HA H 4.058 0.05 1 7 5 2 ILE HB H 1.663 0.05 1 8 5 2 ILE HG12 H 1.026 0.05 2 9 5 2 ILE HG13 H 1.304 0.05 2 10 5 2 ILE HG2 H 0.740 0.05 1 11 5 2 ILE HD1 H 0.717 0.05 1 12 5 2 ILE C C 175.649 0.50 1 13 5 2 ILE CA C 60.596 0.50 1 14 5 2 ILE CB C 38.674 0.50 1 15 5 2 ILE CG1 C 26.754 0.50 1 16 5 2 ILE CG2 C 17.094 0.50 1 17 5 2 ILE CD1 C 12.884 0.50 1 18 5 2 ILE N N 119.691 0.10 1 19 6 3 ASP H H 8.373 0.05 1 20 6 3 ASP HA H 4.690 0.05 1 21 6 3 ASP HB2 H 2.396 0.05 2 22 6 3 ASP HB3 H 2.563 0.05 2 23 6 3 ASP CA C 52.261 0.50 1 24 6 3 ASP CB C 40.555 0.50 1 25 6 3 ASP N N 126.564 0.10 1 26 7 4 PRO HA H 4.160 0.05 1 27 7 4 PRO HB2 H 1.538 0.05 2 28 7 4 PRO HB3 H 2.000 0.05 2 29 7 4 PRO HG2 H 1.658 0.05 2 30 7 4 PRO HG3 H 1.792 0.05 2 31 7 4 PRO HD2 H 3.582 0.05 2 32 7 4 PRO HD3 H 3.710 0.05 2 33 7 4 PRO C C 176.417 0.50 1 34 7 4 PRO CA C 63.051 0.50 1 35 7 4 PRO CB C 31.680 0.50 1 36 7 4 PRO CG C 26.790 0.50 1 37 7 4 PRO CD C 50.515 0.50 1 38 8 5 PHE H H 7.974 0.05 1 39 8 5 PHE HA H 4.544 0.05 1 40 8 5 PHE HB2 H 2.953 0.05 2 41 8 5 PHE HB3 H 3.111 0.05 2 42 8 5 PHE HD1 H 7.170 0.05 3 43 8 5 PHE HD2 H 7.170 0.05 3 44 8 5 PHE HE1 H 7.175 0.05 3 45 8 5 PHE HE2 H 7.175 0.05 3 46 8 5 PHE HZ H 7.155 0.05 1 47 8 5 PHE CA C 57.253 0.50 1 48 8 5 PHE CB C 38.444 0.50 1 49 8 5 PHE CD1 C 131.820 0.50 3 50 8 5 PHE CD2 C 131.820 0.50 3 51 8 5 PHE CE1 C 131.413 0.50 3 52 8 5 PHE CE2 C 131.413 0.50 3 53 8 5 PHE CZ C 129.376 0.50 1 54 8 5 PHE N N 117.858 0.10 1 55 9 6 THR H H 7.927 0.05 1 56 9 6 THR HA H 4.338 0.05 1 57 9 6 THR HB H 4.181 0.05 1 58 9 6 THR HG2 H 1.074 0.05 1 59 9 6 THR C C 175.888 0.50 1 60 9 6 THR CA C 60.827 0.50 1 61 9 6 THR CB C 69.387 0.50 1 62 9 6 THR CG2 C 21.824 0.50 1 63 9 6 THR N N 112.459 0.10 1 64 10 7 MET H H 7.648 0.05 1 65 10 7 MET HA H 4.310 0.05 1 66 10 7 MET C C 174.386 0.50 1 67 10 7 MET CA C 52.415 0.50 1 68 10 7 MET N N 121.338 0.10 1 69 11 8 LEU HA H 4.690 0.05 1 70 11 8 LEU HB2 H 1.441 0.05 2 71 11 8 LEU HB3 H 1.518 0.05 2 72 11 8 LEU HG H 1.585 0.05 1 73 11 8 LEU HD1 H 0.800 0.05 2 74 11 8 LEU HD2 H 0.811 0.05 2 75 11 8 LEU CA C 52.606 0.50 1 76 11 8 LEU CB C 44.079 0.50 1 77 11 8 LEU CG C 26.781 0.50 1 78 11 8 LEU CD1 C 23.176 0.50 2 79 11 8 LEU CD2 C 25.286 0.50 2 80 12 9 PRO HA H 4.617 0.05 1 81 12 9 PRO HB2 H 1.585 0.05 2 82 12 9 PRO HB3 H 1.810 0.05 2 83 12 9 PRO HG2 H 1.556 0.05 2 84 12 9 PRO HG3 H 1.717 0.05 2 85 12 9 PRO HD2 H 3.391 0.05 2 86 12 9 PRO HD3 H 3.499 0.05 2 87 12 9 PRO CA C 62.265 0.50 1 88 12 9 PRO CB C 31.826 0.50 1 89 12 9 PRO CG C 27.198 0.50 1 90 12 9 PRO CD C 50.041 0.50 1 91 13 10 ARG H H 8.484 0.05 1 92 13 10 ARG HA H 4.384 0.05 1 93 13 10 ARG HB2 H 1.553 0.05 2 94 13 10 ARG HB3 H 1.151 0.05 2 95 13 10 ARG HG2 H 1.225 0.05 2 96 13 10 ARG HG3 H 1.225 0.05 2 97 13 10 ARG HD2 H 2.636 0.05 2 98 13 10 ARG HD3 H 2.999 0.05 2 99 13 10 ARG C C 173.498 0.50 1 100 13 10 ARG CA C 54.675 0.50 1 101 13 10 ARG CB C 32.565 0.50 1 102 13 10 ARG CG C 28.347 0.50 1 103 13 10 ARG N N 118.005 0.10 1 104 14 11 LEU H H 8.520 0.05 1 105 14 11 LEU HA H 4.868 0.05 1 106 14 11 LEU HB2 H 1.698 0.05 2 107 14 11 LEU HB3 H 0.962 0.05 2 108 14 11 LEU HG H 1.136 0.05 1 109 14 11 LEU HD1 H 0.544 0.05 2 110 14 11 LEU HD2 H 0.613 0.05 2 111 14 11 LEU C C 176.144 0.50 1 112 14 11 LEU CA C 53.047 0.50 1 113 14 11 LEU CB C 42.957 0.50 1 114 14 11 LEU CG C 27.254 0.50 1 115 14 11 LEU CD1 C 23.206 0.50 2 116 14 11 LEU CD2 C 25.409 0.50 2 117 14 11 LEU N N 124.897 0.10 1 118 15 12 CYS H H 9.247 0.05 1 119 15 12 CYS HA H 4.591 0.05 1 120 15 12 CYS HB2 H 2.319 0.05 2 121 15 12 CYS HB3 H 2.319 0.05 2 122 15 12 CYS C C 173.408 0.50 1 123 15 12 CYS CA C 57.454 0.50 1 124 15 12 CYS CB C 29.325 0.50 1 125 15 12 CYS N N 127.167 0.10 1 126 16 13 CYS H H 9.049 0.05 1 127 16 13 CYS HA H 4.736 0.05 1 128 16 13 CYS HB2 H 2.769 0.05 2 129 16 13 CYS HB3 H 2.769 0.05 2 130 16 13 CYS C C 172.784 0.50 1 131 16 13 CYS CA C 58.040 0.50 1 132 16 13 CYS CB C 27.242 0.50 1 133 16 13 CYS N N 125.133 0.10 1 134 17 14 LEU H H 8.750 0.05 1 135 17 14 LEU HA H 4.652 0.05 1 136 17 14 LEU HB2 H 1.441 0.05 2 137 17 14 LEU HB3 H 1.518 0.05 2 138 17 14 LEU HG H 1.456 0.05 1 139 17 14 LEU HD1 H 0.502 0.05 2 140 17 14 LEU HD2 H 0.586 0.05 2 141 17 14 LEU C C 175.672 0.50 1 142 17 14 LEU CA C 55.224 0.50 1 143 17 14 LEU CB C 44.042 0.50 1 144 17 14 LEU CG C 28.733 0.50 1 145 17 14 LEU CD1 C 25.733 0.50 2 146 17 14 LEU CD2 C 27.152 0.50 2 147 17 14 LEU N N 124.624 0.10 1 148 18 15 GLU H H 8.304 0.05 1 149 18 15 GLU HA H 4.760 0.05 1 150 18 15 GLU HB2 H 1.809 0.05 2 151 18 15 GLU HB3 H 1.963 0.05 2 152 18 15 GLU HG2 H 2.206 0.05 2 153 18 15 GLU HG3 H 2.139 0.05 2 154 18 15 GLU C C 175.548 0.50 1 155 18 15 GLU CA C 54.861 0.50 1 156 18 15 GLU CB C 31.312 0.50 1 157 18 15 GLU CG C 36.134 0.50 1 158 18 15 GLU N N 121.610 0.10 1 159 19 16 LYS H H 8.131 0.05 1 160 19 16 LYS HA H 3.110 0.05 1 161 19 16 LYS HB2 H 1.175 0.05 2 162 19 16 LYS HB3 H 1.427 0.05 2 163 19 16 LYS HG2 H 0.171 0.05 2 164 19 16 LYS HG3 H 1.092 0.05 2 165 19 16 LYS HD2 H 1.320 0.05 2 166 19 16 LYS HD3 H 1.320 0.05 2 167 19 16 LYS HE2 H 2.637 0.05 2 168 19 16 LYS HE3 H 2.637 0.05 2 169 19 16 LYS C C 176.635 0.50 1 170 19 16 LYS CA C 58.488 0.50 1 171 19 16 LYS CB C 32.325 0.50 1 172 19 16 LYS CG C 24.704 0.50 1 173 19 16 LYS CD C 28.790 0.50 1 174 19 16 LYS CE C 41.479 0.50 1 175 19 16 LYS N N 123.922 0.10 1 176 20 17 GLY H H 6.955 0.05 1 177 20 17 GLY HA2 H 3.829 0.05 2 178 20 17 GLY HA3 H 4.504 0.05 2 179 20 17 GLY CA C 44.045 0.50 1 180 20 17 GLY N N 112.282 0.10 1 181 21 18 PRO HA H 4.177 0.05 1 182 21 18 PRO HB2 H 1.754 0.05 2 183 21 18 PRO HB3 H 2.224 0.05 2 184 21 18 PRO HG2 H 1.907 0.05 2 185 21 18 PRO HG3 H 1.908 0.05 2 186 21 18 PRO HD2 H 3.507 0.05 2 187 21 18 PRO HD3 H 3.620 0.05 2 188 21 18 PRO C C 177.081 0.50 1 189 21 18 PRO CA C 64.322 0.50 1 190 21 18 PRO CB C 31.581 0.50 1 191 21 18 PRO CG C 26.756 0.50 1 192 21 18 PRO CD C 49.167 0.50 1 193 22 19 ASN H H 8.462 0.05 1 194 22 19 ASN HA H 4.919 0.05 1 195 22 19 ASN HB2 H 2.434 0.05 2 196 22 19 ASN HB3 H 2.879 0.05 2 197 22 19 ASN HD21 H 6.845 0.05 2 198 22 19 ASN HD22 H 7.560 0.05 2 199 22 19 ASN C C 175.102 0.50 1 200 22 19 ASN CA C 51.618 0.50 1 201 22 19 ASN CB C 38.930 0.50 1 202 22 19 ASN N N 114.637 0.10 1 203 22 19 ASN ND2 N 113.833 0.10 1 204 23 20 GLY H H 7.499 0.05 1 205 23 20 GLY HA2 H 3.149 0.05 2 206 23 20 GLY HA3 H 4.293 0.05 2 207 23 20 GLY C C 174.932 0.50 1 208 23 20 GLY CA C 44.426 0.50 1 209 23 20 GLY N N 107.193 0.10 1 210 24 21 TYR H H 8.894 0.05 1 211 24 21 TYR HA H 4.309 0.05 1 212 24 21 TYR HB2 H 2.542 0.05 2 213 24 21 TYR HB3 H 3.027 0.05 2 214 24 21 TYR HD1 H 6.804 0.05 3 215 24 21 TYR HD2 H 6.804 0.05 3 216 24 21 TYR HE1 H 6.522 0.05 3 217 24 21 TYR HE2 H 6.522 0.05 3 218 24 21 TYR C C 177.188 0.50 1 219 24 21 TYR CA C 60.745 0.50 1 220 24 21 TYR CB C 40.447 0.50 1 221 24 21 TYR CD1 C 132.265 0.50 3 222 24 21 TYR CD2 C 132.265 0.50 3 223 24 21 TYR CE1 C 118.030 0.50 3 224 24 21 TYR CE2 C 118.030 0.50 3 225 24 21 TYR N N 119.910 0.10 1 226 25 22 GLY H H 8.394 0.05 1 227 25 22 GLY HA2 H 3.635 0.05 2 228 25 22 GLY HA3 H 4.352 0.05 2 229 25 22 GLY C C 173.020 0.50 1 230 25 22 GLY CA C 45.521 0.50 1 231 25 22 GLY N N 104.016 0.10 1 232 26 23 PHE H H 6.711 0.05 1 233 26 23 PHE HA H 5.639 0.05 1 234 26 23 PHE HB2 H 2.526 0.05 2 235 26 23 PHE HB3 H 2.880 0.05 2 236 26 23 PHE HD1 H 6.628 0.05 3 237 26 23 PHE HD2 H 6.628 0.05 3 238 26 23 PHE HE1 H 6.654 0.05 3 239 26 23 PHE HE2 H 6.654 0.05 3 240 26 23 PHE HZ H 6.744 0.05 1 241 26 23 PHE C C 172.250 0.50 1 242 26 23 PHE CA C 54.106 0.50 1 243 26 23 PHE CB C 41.690 0.50 1 244 26 23 PHE CD2 C 131.407 0.50 3 245 26 23 PHE CE1 C 130.231 0.50 3 246 26 23 PHE CE2 C 130.231 0.50 3 247 26 23 PHE CZ C 129.244 0.50 1 248 26 23 PHE N N 110.891 0.10 1 249 27 24 HIS H H 7.964 0.05 1 250 27 24 HIS HA H 4.784 0.05 1 251 27 24 HIS HB2 H 3.304 0.05 2 252 27 24 HIS HB3 H 2.656 0.05 2 253 27 24 HIS HD2 H 6.671 0.05 1 254 27 24 HIS C C 174.659 0.50 1 255 27 24 HIS CA C 54.557 0.50 1 256 27 24 HIS CB C 32.844 0.50 1 257 27 24 HIS CD2 C 118.498 0.50 1 258 27 24 HIS N N 118.261 0.10 1 259 28 25 LEU H H 9.554 0.05 1 260 28 25 LEU HA H 5.485 0.05 1 261 28 25 LEU HB2 H 1.741 0.05 2 262 28 25 LEU HB3 H 1.855 0.05 2 263 28 25 LEU HG H 1.669 0.05 1 264 28 25 LEU HD1 H 0.701 0.05 2 265 28 25 LEU HD2 H 0.678 0.05 2 266 28 25 LEU C C 176.849 0.50 1 267 28 25 LEU CA C 53.663 0.50 1 268 28 25 LEU CB C 45.031 0.50 1 269 28 25 LEU CG C 26.735 0.50 1 270 28 25 LEU CD1 C 24.705 0.50 2 271 28 25 LEU CD2 C 26.249 0.50 2 272 28 25 LEU N N 125.694 0.10 1 273 29 26 HIS H H 9.625 0.05 1 274 29 26 HIS HA H 4.761 0.05 1 275 29 26 HIS HB2 H 3.180 0.05 2 276 29 26 HIS HB3 H 3.268 0.05 2 277 29 26 HIS HD2 H 7.161 0.05 1 278 29 26 HIS C C 173.447 0.50 1 279 29 26 HIS CA C 55.791 0.50 1 280 29 26 HIS CB C 32.836 0.50 1 281 29 26 HIS CD2 C 119.408 0.50 1 282 29 26 HIS N N 119.263 0.10 1 283 30 27 GLY H H 8.403 0.05 1 284 30 27 GLY HA2 H 4.593 0.05 2 285 30 27 GLY HA3 H 3.699 0.05 2 286 30 27 GLY C C 172.917 0.50 1 287 30 27 GLY CA C 43.983 0.50 1 288 30 27 GLY N N 110.254 0.10 1 289 31 28 GLU H H 9.060 0.05 1 290 31 28 GLU HA H 4.283 0.05 1 291 31 28 GLU HB2 H 1.062 0.05 2 292 31 28 GLU HB3 H 1.502 0.05 2 293 31 28 GLU HG2 H 1.517 0.05 2 294 31 28 GLU HG3 H 1.642 0.05 2 295 31 28 GLU C C 175.939 0.50 1 296 31 28 GLU CA C 54.431 0.50 1 297 31 28 GLU CB C 32.343 0.50 1 298 31 28 GLU CG C 34.824 0.50 1 299 31 28 GLU N N 119.753 0.10 1 300 32 29 LYS H H 8.424 0.05 1 301 32 29 LYS HA H 3.914 0.05 1 302 32 29 LYS HB2 H 1.645 0.05 2 303 32 29 LYS HB3 H 1.645 0.05 2 304 32 29 LYS HG2 H 1.348 0.05 2 305 32 29 LYS HG3 H 1.249 0.05 2 306 32 29 LYS HD3 H 1.567 0.05 2 307 32 29 LYS HE2 H 2.842 0.05 2 308 32 29 LYS HE3 H 2.842 0.05 2 309 32 29 LYS C C 177.776 0.50 1 310 32 29 LYS CA C 57.714 0.50 1 311 32 29 LYS CB C 31.831 0.50 1 312 32 29 LYS CG C 24.285 0.50 1 313 32 29 LYS CD C 28.816 0.50 1 314 32 29 LYS CE C 41.934 0.50 1 315 32 29 LYS N N 124.046 0.10 1 316 33 30 GLY H H 8.856 0.05 1 317 33 30 GLY HA2 H 3.635 0.05 2 318 33 30 GLY HA3 H 3.979 0.05 2 319 33 30 GLY C C 173.408 0.50 1 320 33 30 GLY CA C 45.033 0.50 1 321 33 30 GLY N N 113.177 0.10 1 322 34 31 LYS H H 7.790 0.05 1 323 34 31 LYS HA H 4.640 0.05 1 324 34 31 LYS HB2 H 1.532 0.05 2 325 34 31 LYS HB3 H 1.922 0.05 2 326 34 31 LYS HG2 H 1.124 0.05 2 327 34 31 LYS HG3 H 1.252 0.05 2 328 34 31 LYS HD2 H 1.459 0.05 2 329 34 31 LYS HD3 H 1.459 0.05 2 330 34 31 LYS HE2 H 2.728 0.05 2 331 34 31 LYS HE3 H 2.728 0.05 2 332 34 31 LYS C C 176.528 0.50 1 333 34 31 LYS CA C 54.557 0.50 1 334 34 31 LYS CB C 34.863 0.50 1 335 34 31 LYS CG C 24.228 0.50 1 336 34 31 LYS CD C 28.288 0.50 1 337 34 31 LYS CE C 41.969 0.50 1 338 34 31 LYS N N 118.719 0.10 1 339 35 32 LEU H H 8.759 0.05 1 340 35 32 LEU HA H 4.485 0.05 1 341 35 32 LEU HB2 H 1.503 0.05 2 342 35 32 LEU HB3 H 1.606 0.05 2 343 35 32 LEU HG H 1.572 0.05 1 344 35 32 LEU HD1 H 0.747 0.05 2 345 35 32 LEU HD2 H 0.812 0.05 2 346 35 32 LEU C C 177.646 0.50 1 347 35 32 LEU CA C 54.662 0.50 1 348 35 32 LEU CB C 42.676 0.50 1 349 35 32 LEU CG C 26.757 0.50 1 350 35 32 LEU CD1 C 23.207 0.50 2 351 35 32 LEU CD2 C 24.660 0.50 2 352 35 32 LEU N N 124.084 0.10 1 353 36 33 GLY H H 8.533 0.05 1 354 36 33 GLY HA2 H 3.911 0.05 2 355 36 33 GLY HA3 H 4.229 0.05 2 356 36 33 GLY C C 173.070 0.50 1 357 36 33 GLY CA C 44.526 0.50 1 358 36 33 GLY N N 110.962 0.10 1 359 37 34 GLN H H 8.885 0.05 1 360 37 34 GLN HA H 4.489 0.05 1 361 37 34 GLN HB2 H 1.759 0.05 2 362 37 34 GLN HB3 H 1.959 0.05 2 363 37 34 GLN HG2 H 1.758 0.05 2 364 37 34 GLN HG3 H 2.342 0.05 2 365 37 34 GLN HE21 H 6.851 0.05 2 366 37 34 GLN HE22 H 8.099 0.05 2 367 37 34 GLN C C 173.925 0.50 1 368 37 34 GLN CA C 53.806 0.50 1 369 37 34 GLN CB C 31.843 0.50 1 370 37 34 GLN CG C 34.116 0.50 1 371 37 34 GLN N N 117.136 0.10 1 372 37 34 GLN NE2 N 117.592 0.10 1 373 38 35 TYR H H 8.719 0.05 1 374 38 35 TYR HA H 5.195 0.05 1 375 38 35 TYR HB2 H 2.624 0.05 2 376 38 35 TYR HB3 H 2.615 0.05 2 377 38 35 TYR HD1 H 6.878 0.05 3 378 38 35 TYR HD2 H 6.878 0.05 3 379 38 35 TYR HE1 H 6.555 0.05 3 380 38 35 TYR HE2 H 6.555 0.05 3 381 38 35 TYR C C 176.110 0.50 1 382 38 35 TYR CA C 55.230 0.50 1 383 38 35 TYR CB C 41.982 0.50 1 384 38 35 TYR CD1 C 133.249 0.50 3 385 38 35 TYR CD2 C 133.249 0.50 3 386 38 35 TYR CE1 C 117.911 0.50 3 387 38 35 TYR CE2 C 117.911 0.50 3 388 38 35 TYR N N 119.053 0.10 1 389 39 36 ILE H H 9.208 0.05 1 390 39 36 ILE HA H 4.250 0.05 1 391 39 36 ILE HB H 2.239 0.05 1 392 39 36 ILE HG12 H 1.139 0.05 2 393 39 36 ILE HG13 H 1.237 0.05 2 394 39 36 ILE HG2 H 0.613 0.05 1 395 39 36 ILE HD1 H 0.398 0.05 1 396 39 36 ILE C C 175.797 0.50 1 397 39 36 ILE CA C 60.231 0.50 1 398 39 36 ILE CB C 35.394 0.50 1 399 39 36 ILE CG1 C 27.750 0.50 1 400 39 36 ILE CG2 C 19.157 0.50 1 401 39 36 ILE CD1 C 12.034 0.50 1 402 39 36 ILE N N 120.624 0.10 1 403 40 37 ARG H H 9.240 0.05 1 404 40 37 ARG HA H 4.087 0.05 1 405 40 37 ARG HB2 H 1.182 0.05 2 406 40 37 ARG HB3 H 1.311 0.05 2 407 40 37 ARG HG2 H 1.119 0.05 2 408 40 37 ARG HG3 H 1.286 0.05 2 409 40 37 ARG HD2 H 2.702 0.05 2 410 40 37 ARG HD3 H 2.974 0.05 2 411 40 37 ARG HE H 7.426 0.05 1 412 40 37 ARG HH11 H 6.299 0.05 2 413 40 37 ARG HH12 H 6.299 0.05 2 414 40 37 ARG HH21 H 6.591 0.05 2 415 40 37 ARG HH22 H 6.591 0.05 2 416 40 37 ARG C C 174.846 0.50 1 417 40 37 ARG CA C 56.610 0.50 1 418 40 37 ARG CB C 31.315 0.50 1 419 40 37 ARG CG C 26.755 0.50 1 420 40 37 ARG CD C 42.458 0.50 1 421 40 37 ARG N N 130.372 0.10 1 422 40 37 ARG NE N 82.019 0.10 1 423 41 38 LEU H H 7.130 0.05 1 424 41 38 LEU HA H 4.358 0.05 1 425 41 38 LEU HB2 H 1.253 0.05 2 426 41 38 LEU HB3 H 1.424 0.05 2 427 41 38 LEU HG H 1.248 0.05 1 428 41 38 LEU HD1 H 0.577 0.05 2 429 41 38 LEU HD2 H 0.748 0.05 2 430 41 38 LEU C C 173.658 0.50 1 431 41 38 LEU CA C 54.685 0.50 1 432 41 38 LEU CB C 45.215 0.50 1 433 41 38 LEU CG C 27.225 0.50 1 434 41 38 LEU CD1 C 24.965 0.50 2 435 41 38 LEU CD2 C 23.694 0.50 2 436 41 38 LEU N N 116.642 0.10 1 437 42 39 VAL H H 8.731 0.05 1 438 42 39 VAL HA H 4.355 0.05 1 439 42 39 VAL HB H 1.805 0.05 1 440 42 39 VAL HG1 H 0.525 0.05 2 441 42 39 VAL HG2 H 0.628 0.05 2 442 42 39 VAL C C 175.548 0.50 1 443 42 39 VAL CA C 61.253 0.50 1 444 42 39 VAL CB C 33.223 0.50 1 445 42 39 VAL CG1 C 21.622 0.50 2 446 42 39 VAL CG2 C 20.675 0.50 2 447 42 39 VAL N N 125.934 0.10 1 448 43 40 GLU H H 9.102 0.05 1 449 43 40 GLU HA H 4.321 0.05 1 450 43 40 GLU HB2 H 1.772 0.05 2 451 43 40 GLU HB3 H 1.987 0.05 2 452 43 40 GLU HG2 H 2.250 0.05 2 453 43 40 GLU HG3 H 2.220 0.05 2 454 43 40 GLU CA C 54.660 0.50 1 455 43 40 GLU CB C 28.729 0.50 1 456 43 40 GLU CG C 36.104 0.50 1 457 43 40 GLU N N 128.285 0.10 1 458 44 41 PRO HA H 4.440 0.05 1 459 44 41 PRO HB2 H 1.829 0.05 2 460 44 41 PRO HB3 H 2.285 0.05 2 461 44 41 PRO HG2 H 1.959 0.05 2 462 44 41 PRO HG3 H 2.074 0.05 2 463 44 41 PRO HD2 H 3.942 0.05 2 464 44 41 PRO HD3 H 3.652 0.05 2 465 44 41 PRO C C 178.222 0.50 1 466 44 41 PRO CA C 63.298 0.50 1 467 44 41 PRO CB C 31.388 0.50 1 468 44 41 PRO CG C 27.271 0.50 1 469 44 41 PRO CD C 50.625 0.50 1 470 45 42 GLY H H 9.416 0.05 1 471 45 42 GLY HA2 H 3.658 0.05 2 472 45 42 GLY HA3 H 4.007 0.05 2 473 45 42 GLY C C 173.515 0.50 1 474 45 42 GLY CA C 45.525 0.50 1 475 45 42 GLY N N 113.166 0.10 1 476 46 43 SER H H 7.422 0.05 1 477 46 43 SER HA H 4.670 0.05 1 478 46 43 SER HB2 H 3.807 0.05 2 479 46 43 SER HB3 H 4.355 0.05 2 480 46 43 SER HG H 6.480 0.05 1 481 46 43 SER CA C 57.103 0.50 1 482 46 43 SER CB C 64.458 0.50 1 483 46 43 SER N N 114.219 0.10 1 484 47 44 PRO HA H 4.287 0.05 1 485 47 44 PRO HB2 H 2.155 0.05 2 486 47 44 PRO HB3 H 2.875 0.05 2 487 47 44 PRO HG2 H 2.098 0.05 2 488 47 44 PRO HG3 H 2.373 0.05 2 489 47 44 PRO HD2 H 3.627 0.05 2 490 47 44 PRO HD3 H 3.930 0.05 2 491 47 44 PRO C C 179.487 0.50 1 492 47 44 PRO CA C 65.337 0.50 1 493 47 44 PRO CB C 32.339 0.50 1 494 47 44 PRO CG C 28.720 0.50 1 495 47 44 PRO CD C 50.599 0.50 1 496 48 45 ALA H H 7.855 0.05 1 497 48 45 ALA HA H 3.808 0.05 1 498 48 45 ALA HB H 1.441 0.05 1 499 48 45 ALA C C 177.063 0.50 1 500 48 45 ALA CA C 55.110 0.50 1 501 48 45 ALA CB C 20.174 0.50 1 502 48 45 ALA N N 116.941 0.10 1 503 49 46 GLU H H 7.732 0.05 1 504 49 46 GLU HA H 3.854 0.05 1 505 49 46 GLU HB2 H 2.216 0.05 2 506 49 46 GLU HB3 H 2.007 0.05 2 507 49 46 GLU HG2 H 2.057 0.05 2 508 49 46 GLU HG3 H 2.171 0.05 2 509 49 46 GLU C C 181.038 0.50 1 510 49 46 GLU CA C 59.181 0.50 1 511 49 46 GLU CB C 29.670 0.50 1 512 49 46 GLU CG C 36.895 0.50 1 513 49 46 GLU N N 120.064 0.10 1 514 50 47 LYS H H 8.156 0.05 1 515 50 47 LYS HA H 3.924 0.05 1 516 50 47 LYS HB2 H 1.829 0.05 2 517 50 47 LYS HG2 H 1.387 0.05 2 518 50 47 LYS HG3 H 1.455 0.05 2 519 50 47 LYS HD2 H 1.568 0.05 2 520 50 47 LYS HD3 H 1.568 0.05 2 521 50 47 LYS HE2 H 2.838 0.05 2 522 50 47 LYS HE3 H 2.838 0.05 2 523 50 47 LYS C C 177.580 0.50 1 524 50 47 LYS CA C 58.780 0.50 1 525 50 47 LYS CB C 31.804 0.50 1 526 50 47 LYS CG C 25.181 0.50 1 527 50 47 LYS CD C 28.812 0.50 1 528 50 47 LYS CE C 41.965 0.50 1 529 50 47 LYS N N 120.570 0.10 1 530 51 48 ALA H H 7.730 0.05 1 531 51 48 ALA HA H 4.308 0.05 1 532 51 48 ALA HB H 1.312 0.05 1 533 51 48 ALA C C 177.509 0.50 1 534 51 48 ALA CA C 52.118 0.50 1 535 51 48 ALA CB C 20.195 0.50 1 536 51 48 ALA N N 117.482 0.10 1 537 52 49 GLY H H 7.513 0.05 1 538 52 49 GLY HA2 H 3.659 0.05 2 539 52 49 GLY HA3 H 4.141 0.05 2 540 52 49 GLY C C 174.888 0.50 1 541 52 49 GLY CA C 45.023 0.50 1 542 52 49 GLY N N 103.549 0.10 1 543 53 50 LEU H H 7.420 0.05 1 544 53 50 LEU HA H 3.856 0.05 1 545 53 50 LEU HB2 H 0.994 0.05 2 546 53 50 LEU HB3 H 1.282 0.05 2 547 53 50 LEU HG H 1.357 0.05 1 548 53 50 LEU HD1 H 0.371 0.05 2 549 53 50 LEU HD2 H 0.424 0.05 2 550 53 50 LEU C C 174.692 0.50 1 551 53 50 LEU CA C 55.190 0.50 1 552 53 50 LEU CB C 42.994 0.50 1 553 53 50 LEU CG C 26.689 0.50 1 554 53 50 LEU CD1 C 25.732 0.50 2 555 53 50 LEU CD2 C 25.145 0.50 2 556 53 50 LEU N N 120.806 0.10 1 557 54 51 LEU H H 8.546 0.05 1 558 54 51 LEU HA H 4.505 0.05 1 559 54 51 LEU HB2 H 1.173 0.05 2 560 54 51 LEU HB3 H 1.645 0.05 2 561 54 51 LEU HG H 1.393 0.05 1 562 54 51 LEU HD1 H 0.735 0.05 2 563 54 51 LEU HD2 H 0.793 0.05 2 564 54 51 LEU C C 176.350 0.50 1 565 54 51 LEU CA C 52.981 0.50 1 566 54 51 LEU CB C 45.564 0.50 1 567 54 51 LEU CG C 25.704 0.50 1 568 54 51 LEU CD1 C 23.153 0.50 2 569 54 51 LEU CD2 C 25.192 0.50 2 570 54 51 LEU N N 122.726 0.10 1 571 55 52 ALA H H 8.551 0.05 1 572 55 52 ALA HA H 3.731 0.05 1 573 55 52 ALA HB H 1.228 0.05 1 574 55 52 ALA C C 179.077 0.50 1 575 55 52 ALA CA C 53.000 0.50 1 576 55 52 ALA CB C 17.068 0.50 1 577 55 52 ALA N N 122.735 0.10 1 578 56 53 GLY H H 9.450 0.05 1 579 56 53 GLY HA2 H 3.667 0.05 2 580 56 53 GLY HA3 H 4.352 0.05 2 581 56 53 GLY C C 174.638 0.50 1 582 56 53 GLY CA C 44.481 0.50 1 583 56 53 GLY N N 112.553 0.10 1 584 57 54 ASP H H 7.948 0.05 1 585 57 54 ASP HA H 4.547 0.05 1 586 57 54 ASP HB2 H 2.629 0.05 2 587 57 54 ASP HB3 H 1.967 0.05 2 588 57 54 ASP C C 174.539 0.50 1 589 57 54 ASP CA C 55.157 0.50 1 590 57 54 ASP CB C 41.484 0.50 1 591 57 54 ASP N N 121.912 0.10 1 592 58 55 ARG H H 8.570 0.05 1 593 58 55 ARG HA H 3.981 0.05 1 594 58 55 ARG HB2 H 1.375 0.05 2 595 58 55 ARG HB3 H 1.571 0.05 2 596 58 55 ARG HG2 H 0.340 0.05 2 597 58 55 ARG HG3 H 0.928 0.05 2 598 58 55 ARG HD2 H 2.875 0.05 2 599 58 55 ARG HD3 H 3.304 0.05 2 600 58 55 ARG C C 175.512 0.50 1 601 58 55 ARG CA C 55.169 0.50 1 602 58 55 ARG CB C 32.435 0.50 1 603 58 55 ARG CG C 27.755 0.50 1 604 58 55 ARG CD C 42.988 0.50 1 605 58 55 ARG N N 122.512 0.10 1 606 59 56 LEU H H 7.917 0.05 1 607 59 56 LEU HA H 4.059 0.05 1 608 59 56 LEU HB2 H 0.833 0.05 2 609 59 56 LEU HB3 H 1.380 0.05 2 610 59 56 LEU HG H 1.039 0.05 1 611 59 56 LEU HD1 H 0.533 0.05 2 612 59 56 LEU HD2 H 0.457 0.05 2 613 59 56 LEU C C 174.420 0.50 1 614 59 56 LEU CA C 55.179 0.50 1 615 59 56 LEU CB C 42.475 0.50 1 616 59 56 LEU CG C 27.755 0.50 1 617 59 56 LEU CD1 C 24.709 0.50 2 618 59 56 LEU CD2 C 26.724 0.50 2 619 59 56 LEU N N 126.506 0.10 1 620 60 57 VAL H H 8.781 0.05 1 621 60 57 VAL HA H 3.910 0.05 1 622 60 57 VAL HB H 1.398 0.05 1 623 60 57 VAL HG1 H 0.589 0.05 2 624 60 57 VAL HG2 H 0.747 0.05 2 625 60 57 VAL CA C 63.788 0.50 1 626 60 57 VAL CB C 32.805 0.50 1 627 60 57 VAL CG1 C 20.639 0.50 2 628 60 57 VAL CG2 C 20.900 0.50 2 629 60 57 VAL N N 124.914 0.10 1 630 61 58 GLU H H 7.332 0.05 1 631 61 58 GLU HA H 5.212 0.05 1 632 61 58 GLU HB2 H 1.334 0.05 2 633 61 58 GLU HB3 H 1.722 0.05 2 634 61 58 GLU HG2 H 2.000 0.05 2 635 61 58 GLU HG3 H 1.757 0.05 2 636 61 58 GLU C C 175.717 0.50 1 637 61 58 GLU CA C 54.186 0.50 1 638 61 58 GLU CB C 34.458 0.50 1 639 61 58 GLU CG C 35.354 0.50 1 640 61 58 GLU N N 112.868 0.10 1 641 62 59 VAL H H 8.342 0.05 1 642 62 59 VAL HA H 4.322 0.05 1 643 62 59 VAL HB H 1.627 0.05 1 644 62 59 VAL HG1 H 0.512 0.05 2 645 62 59 VAL HG2 H 0.652 0.05 2 646 62 59 VAL C C 175.495 0.50 1 647 62 59 VAL CA C 60.750 0.50 1 648 62 59 VAL CB C 33.376 0.50 1 649 62 59 VAL CG1 C 20.632 0.50 2 650 62 59 VAL CG2 C 21.628 0.50 2 651 62 59 VAL N N 118.357 0.10 1 652 63 60 ASN H H 9.830 0.05 1 653 63 60 ASN HA H 4.179 0.05 1 654 63 60 ASN HB2 H 2.697 0.05 2 655 63 60 ASN HB3 H 3.071 0.05 2 656 63 60 ASN HD21 H 6.567 0.05 2 657 63 60 ASN HD22 H 7.754 0.05 2 658 63 60 ASN C C 175.051 0.50 1 659 63 60 ASN CA C 53.644 0.50 1 660 63 60 ASN CB C 36.328 0.50 1 661 63 60 ASN N N 129.063 0.10 1 662 63 60 ASN ND2 N 110.185 0.10 1 663 64 61 GLY H H 9.222 0.05 1 664 64 61 GLY HA2 H 3.629 0.05 2 665 64 61 GLY HA3 H 3.889 0.05 2 666 64 61 GLY C C 173.276 0.50 1 667 64 61 GLY CA C 45.043 0.50 1 668 64 61 GLY N N 103.346 0.10 1 669 65 62 GLU H H 7.553 0.05 1 670 65 62 GLU HA H 4.489 0.05 1 671 65 62 GLU HB2 H 1.778 0.05 2 672 65 62 GLU HB3 H 1.778 0.05 2 673 65 62 GLU HG2 H 2.020 0.05 2 674 65 62 GLU HG3 H 2.149 0.05 2 675 65 62 GLU C C 174.745 0.50 1 676 65 62 GLU CA C 53.691 0.50 1 677 65 62 GLU CB C 30.802 0.50 1 678 65 62 GLU CG C 35.877 0.50 1 679 65 62 GLU N N 119.230 0.10 1 680 66 63 ASN H H 8.865 0.05 1 681 66 63 ASN HA H 4.688 0.05 1 682 66 63 ASN HB2 H 2.610 0.05 2 683 66 63 ASN HB3 H 2.610 0.05 2 684 66 63 ASN HD21 H 8.541 0.05 2 685 66 63 ASN HD22 H 8.685 0.05 2 686 66 63 ASN C C 176.144 0.50 1 687 66 63 ASN CA C 55.224 0.50 1 688 66 63 ASN CB C 39.589 0.50 1 689 66 63 ASN N N 123.478 0.10 1 690 66 63 ASN ND2 N 120.323 0.10 1 691 67 64 VAL H H 8.210 0.05 1 692 67 64 VAL HA H 4.503 0.05 1 693 67 64 VAL HB H 2.476 0.05 1 694 67 64 VAL HG1 H 0.226 0.05 2 695 67 64 VAL HG2 H 0.644 0.05 2 696 67 64 VAL C C 177.475 0.50 1 697 67 64 VAL CA C 59.756 0.50 1 698 67 64 VAL CB C 31.321 0.50 1 699 67 64 VAL CG1 C 18.115 0.50 2 700 67 64 VAL CG2 C 20.341 0.50 2 701 67 64 VAL N N 117.695 0.10 1 702 68 65 GLU H H 8.427 0.05 1 703 68 65 GLU HA H 3.921 0.05 1 704 68 65 GLU HB2 H 2.015 0.05 2 705 68 65 GLU HB3 H 2.183 0.05 2 706 68 65 GLU HG2 H 2.673 0.05 2 707 68 65 GLU HG3 H 2.086 0.05 2 708 68 65 GLU C C 177.348 0.50 1 709 68 65 GLU CA C 59.762 0.50 1 710 68 65 GLU CB C 31.210 0.50 1 711 68 65 GLU CG C 39.685 0.50 1 712 68 65 GLU N N 122.899 0.10 1 713 69 66 LYS H H 8.576 0.05 1 714 69 66 LYS HA H 4.414 0.05 1 715 69 66 LYS HB2 H 1.502 0.05 2 716 69 66 LYS HB3 H 1.972 0.05 2 717 69 66 LYS HG2 H 1.201 0.05 2 718 69 66 LYS HG3 H 1.293 0.05 2 719 69 66 LYS HD2 H 1.545 0.05 2 720 69 66 LYS HE2 H 2.807 0.05 2 721 69 66 LYS C C 176.510 0.50 1 722 69 66 LYS CA C 54.675 0.50 1 723 69 66 LYS CB C 31.762 0.50 1 724 69 66 LYS CG C 24.710 0.50 1 725 69 66 LYS CD C 28.757 0.50 1 726 69 66 LYS N N 113.848 0.10 1 727 70 67 GLU H H 6.994 0.05 1 728 70 67 GLU HA H 4.361 0.05 1 729 70 67 GLU HB2 H 1.685 0.05 2 730 70 67 GLU HB3 H 2.070 0.05 2 731 70 67 GLU HG2 H 1.963 0.05 2 732 70 67 GLU HG3 H 2.275 0.05 2 733 70 67 GLU C C 176.831 0.50 1 734 70 67 GLU CA C 56.329 0.50 1 735 70 67 GLU CB C 31.293 0.50 1 736 70 67 GLU CG C 37.405 0.50 1 737 70 67 GLU N N 119.980 0.10 1 738 71 68 THR H H 8.675 0.05 1 739 71 68 THR HA H 4.270 0.05 1 740 71 68 THR HB H 4.688 0.05 1 741 71 68 THR HG1 H 5.510 0.05 1 742 71 68 THR HG2 H 1.250 0.05 1 743 71 68 THR C C 174.812 0.50 1 744 71 68 THR CA C 60.267 0.50 1 745 71 68 THR CB C 71.497 0.50 1 746 71 68 THR CG2 C 21.406 0.50 1 747 71 68 THR N N 110.696 0.10 1 748 72 69 HIS H H 9.171 0.05 1 749 72 69 HIS HA H 3.584 0.05 1 750 72 69 HIS HB2 H 3.166 0.05 2 751 72 69 HIS HB3 H 3.313 0.05 2 752 72 69 HIS HD2 H 7.173 0.05 1 753 72 69 HIS HE1 H 8.513 0.05 1 754 72 69 HIS C C 175.802 0.50 1 755 72 69 HIS CA C 60.717 0.50 1 756 72 69 HIS CB C 28.284 0.50 1 757 72 69 HIS CD2 C 121.154 0.50 1 758 72 69 HIS CE1 C 136.813 0.50 1 759 72 69 HIS N N 118.876 0.10 1 760 73 70 GLN H H 8.666 0.05 1 761 73 70 GLN HA H 3.769 0.05 1 762 73 70 GLN HB2 H 1.886 0.05 2 763 73 70 GLN HB3 H 2.045 0.05 2 764 73 70 GLN HG2 H 2.401 0.05 2 765 73 70 GLN HG3 H 2.385 0.05 2 766 73 70 GLN HE21 H 6.707 0.05 2 767 73 70 GLN HE22 H 7.240 0.05 2 768 73 70 GLN C C 179.060 0.50 1 769 73 70 GLN CA C 58.743 0.50 1 770 73 70 GLN CB C 27.793 0.50 1 771 73 70 GLN CG C 33.627 0.50 1 772 73 70 GLN N N 115.563 0.10 1 773 73 70 GLN NE2 N 112.241 0.10 1 774 74 71 GLN H H 7.614 0.05 1 775 74 71 GLN HA H 3.837 0.05 1 776 74 71 GLN HB2 H 1.912 0.05 2 777 74 71 GLN HB3 H 2.299 0.05 2 778 74 71 GLN HG2 H 2.256 0.05 2 779 74 71 GLN HG3 H 2.306 0.05 2 780 74 71 GLN HE21 H 6.703 0.05 2 781 74 71 GLN HE22 H 7.370 0.05 2 782 74 71 GLN C C 179.309 0.50 1 783 74 71 GLN CA C 58.723 0.50 1 784 74 71 GLN CB C 28.754 0.50 1 785 74 71 GLN CG C 34.869 0.50 1 786 74 71 GLN N N 119.687 0.10 1 787 74 71 GLN NE2 N 111.407 0.10 1 788 75 72 VAL H H 8.289 0.05 1 789 75 72 VAL HA H 3.324 0.05 1 790 75 72 VAL HB H 1.769 0.05 1 791 75 72 VAL HG1 H 0.612 0.05 2 792 75 72 VAL HG2 H 0.906 0.05 2 793 75 72 VAL C C 178.031 0.50 1 794 75 72 VAL CA C 67.423 0.50 1 795 75 72 VAL CB C 31.069 0.50 1 796 75 72 VAL CG1 C 23.184 0.50 2 797 75 72 VAL CG2 C 23.676 0.50 2 798 75 72 VAL N N 120.633 0.10 1 799 76 73 VAL H H 8.364 0.05 1 800 76 73 VAL HA H 3.328 0.05 1 801 76 73 VAL HB H 1.772 0.05 1 802 76 73 VAL HG1 H 0.492 0.05 2 803 76 73 VAL HG2 H 0.701 0.05 2 804 76 73 VAL C C 178.739 0.50 1 805 76 73 VAL CA C 66.859 0.50 1 806 76 73 VAL CB C 30.847 0.50 1 807 76 73 VAL CG1 C 22.137 0.50 2 808 76 73 VAL CG2 C 20.727 0.50 2 809 76 73 VAL N N 118.966 0.10 1 810 77 74 SER H H 7.871 0.05 1 811 77 74 SER HA H 3.994 0.05 1 812 77 74 SER HB2 H 3.803 0.05 2 813 77 74 SER HB3 H 3.885 0.05 2 814 77 74 SER C C 176.849 0.50 1 815 77 74 SER CA C 62.162 0.50 1 816 77 74 SER CB C 62.232 0.50 1 817 77 74 SER N N 115.158 0.10 1 818 78 75 ARG H H 7.469 0.05 1 819 78 75 ARG HA H 3.922 0.05 1 820 78 75 ARG HB2 H 1.594 0.05 2 821 78 75 ARG HB3 H 1.883 0.05 2 822 78 75 ARG HG2 H 1.471 0.05 2 823 78 75 ARG HG3 H 1.752 0.05 2 824 78 75 ARG HD2 H 2.606 0.05 2 825 78 75 ARG HD3 H 2.860 0.05 2 826 78 75 ARG HE H 9.519 0.05 1 827 78 75 ARG HH11 H 6.664 0.05 2 828 78 75 ARG HH21 H 6.727 0.05 2 829 78 75 ARG C C 179.309 0.50 1 830 78 75 ARG CA C 58.749 0.50 1 831 78 75 ARG CB C 30.279 0.50 1 832 78 75 ARG CG C 27.713 0.50 1 833 78 75 ARG CD C 43.497 0.50 1 834 78 75 ARG N N 121.310 0.10 1 835 78 75 ARG NE N 85.296 0.10 1 836 79 76 ILE H H 7.759 0.05 1 837 79 76 ILE HA H 3.403 0.05 1 838 79 76 ILE HB H 1.898 0.05 1 839 79 76 ILE HG12 H 1.617 0.05 2 840 79 76 ILE HG13 H 0.952 0.05 2 841 79 76 ILE HG2 H 0.826 0.05 1 842 79 76 ILE HD1 H 0.670 0.05 1 843 79 76 ILE C C 178.364 0.50 1 844 79 76 ILE CA C 64.290 0.50 1 845 79 76 ILE CB C 37.224 0.50 1 846 79 76 ILE CG1 C 29.265 0.50 1 847 79 76 ILE CG2 C 17.586 0.50 1 848 79 76 ILE CD1 C 13.243 0.50 1 849 79 76 ILE N N 119.383 0.10 1 850 80 77 ARG H H 8.407 0.05 1 851 80 77 ARG HA H 3.978 0.05 1 852 80 77 ARG HB2 H 1.734 0.05 2 853 80 77 ARG HB3 H 1.805 0.05 2 854 80 77 ARG HG2 H 1.715 0.05 2 855 80 77 ARG HG3 H 1.559 0.05 2 856 80 77 ARG HD2 H 3.030 0.05 2 857 80 77 ARG HD3 H 3.030 0.05 2 858 80 77 ARG HE H 7.141 0.05 1 859 80 77 ARG HH11 H 6.383 0.05 2 860 80 77 ARG HH12 H 6.383 0.05 2 861 80 77 ARG HH21 H 6.745 0.05 2 862 80 77 ARG HH22 H 6.745 0.05 2 863 80 77 ARG C C 177.544 0.50 1 864 80 77 ARG CA C 58.730 0.50 1 865 80 77 ARG CB C 29.828 0.50 1 866 80 77 ARG CG C 27.354 0.50 1 867 80 77 ARG CD C 42.983 0.50 1 868 80 77 ARG N N 119.497 0.10 1 869 80 77 ARG NE N 84.607 0.10 1 870 81 78 ALA H H 7.392 0.05 1 871 81 78 ALA HA H 4.061 0.05 1 872 81 78 ALA HB H 1.367 0.05 1 873 81 78 ALA C C 177.473 0.50 1 874 81 78 ALA CA C 52.806 0.50 1 875 81 78 ALA CB C 18.604 0.50 1 876 81 78 ALA N N 118.814 0.10 1 877 82 79 ALA H H 7.182 0.05 1 878 82 79 ALA HA H 4.310 0.05 1 879 82 79 ALA HB H 1.451 0.05 1 880 82 79 ALA C C 177.384 0.50 1 881 82 79 ALA CA C 51.604 0.50 1 882 82 79 ALA CB C 17.591 0.50 1 883 82 79 ALA N N 121.771 0.10 1 884 83 80 LEU H H 8.171 0.05 1 885 83 80 LEU HA H 3.991 0.05 1 886 83 80 LEU HB2 H 1.418 0.05 2 887 83 80 LEU HB3 H 1.700 0.05 2 888 83 80 LEU HG H 1.572 0.05 1 889 83 80 LEU HD1 H 0.776 0.05 2 890 83 80 LEU HD2 H 0.833 0.05 2 891 83 80 LEU C C 177.366 0.50 1 892 83 80 LEU CA C 56.977 0.50 1 893 83 80 LEU CB C 40.986 0.50 1 894 83 80 LEU CG C 26.293 0.50 1 895 83 80 LEU CD1 C 22.672 0.50 2 896 83 80 LEU CD2 C 24.693 0.50 2 897 83 80 LEU N N 122.357 0.10 1 898 84 81 ASN H H 8.565 0.05 1 899 84 81 ASN HA H 4.618 0.05 1 900 84 81 ASN HB2 H 2.731 0.05 2 901 84 81 ASN HB3 H 2.814 0.05 2 902 84 81 ASN HD21 H 6.907 0.05 2 903 84 81 ASN HD22 H 7.584 0.05 2 904 84 81 ASN C C 173.651 0.50 1 905 84 81 ASN CA C 54.194 0.50 1 906 84 81 ASN CB C 39.903 0.50 1 907 84 81 ASN N N 114.897 0.10 1 908 84 81 ASN ND2 N 113.830 0.10 1 909 85 82 ALA H H 7.808 0.05 1 910 85 82 ALA HA H 5.071 0.05 1 911 85 82 ALA HB H 1.276 0.05 1 912 85 82 ALA C C 175.751 0.50 1 913 85 82 ALA CA C 52.110 0.50 1 914 85 82 ALA CB C 21.156 0.50 1 915 85 82 ALA N N 124.026 0.10 1 916 86 83 VAL H H 8.432 0.05 1 917 86 83 VAL HA H 4.592 0.05 1 918 86 83 VAL HB H 1.730 0.05 1 919 86 83 VAL HG1 H 0.266 0.05 2 920 86 83 VAL HG2 H 0.621 0.05 2 921 86 83 VAL C C 171.876 0.50 1 922 86 83 VAL CA C 59.748 0.50 1 923 86 83 VAL CB C 34.893 0.50 1 924 86 83 VAL CG1 C 19.625 0.50 2 925 86 83 VAL CG2 C 21.665 0.50 2 926 86 83 VAL N N 116.130 0.10 1 927 87 84 ARG H H 8.255 0.05 1 928 87 84 ARG HA H 4.998 0.05 1 929 87 84 ARG HB2 H 1.480 0.05 2 930 87 84 ARG HB3 H 1.678 0.05 2 931 87 84 ARG HG2 H 1.450 0.05 2 932 87 84 ARG HG3 H 1.521 0.05 2 933 87 84 ARG HD2 H 2.989 0.05 2 934 87 84 ARG HD3 H 3.052 0.05 2 935 87 84 ARG C C 175.316 0.50 1 936 87 84 ARG CA C 53.991 0.50 1 937 87 84 ARG CB C 31.805 0.50 1 938 87 84 ARG CG C 26.743 0.50 1 939 87 84 ARG CD C 43.388 0.50 1 940 87 84 ARG N N 124.913 0.10 1 941 88 85 LEU H H 9.041 0.05 1 942 88 85 LEU HA H 4.950 0.05 1 943 88 85 LEU HB2 H 0.863 0.05 2 944 88 85 LEU HB3 H 1.381 0.05 2 945 88 85 LEU HG H 1.251 0.05 1 946 88 85 LEU HD1 H 0.531 0.05 2 947 88 85 LEU HD2 H 0.097 0.05 2 948 88 85 LEU C C 173.836 0.50 1 949 88 85 LEU CA C 52.381 0.50 1 950 88 85 LEU CB C 43.952 0.50 1 951 88 85 LEU CG C 26.223 0.50 1 952 88 85 LEU CD1 C 24.191 0.50 2 953 88 85 LEU CD2 C 26.286 0.50 2 954 88 85 LEU N N 125.141 0.10 1 955 89 86 LEU H H 8.484 0.05 1 956 89 86 LEU HA H 5.177 0.05 1 957 89 86 LEU HB2 H 1.463 0.05 2 958 89 86 LEU HB3 H 1.551 0.05 2 959 89 86 LEU HG H 0.965 0.05 1 960 89 86 LEU HD1 H 0.561 0.05 2 961 89 86 LEU HD2 H 0.429 0.05 2 962 89 86 LEU C C 175.726 0.50 1 963 89 86 LEU CA C 53.709 0.50 1 964 89 86 LEU CB C 43.514 0.50 1 965 89 86 LEU CG C 27.245 0.50 1 966 89 86 LEU CD1 C 23.531 0.50 2 967 89 86 LEU CD2 C 25.687 0.50 2 968 89 86 LEU N N 126.927 0.10 1 969 90 87 VAL H H 9.001 0.05 1 970 90 87 VAL HA H 5.438 0.05 1 971 90 87 VAL HB H 1.703 0.05 1 972 90 87 VAL HG1 H 0.453 0.05 2 973 90 87 VAL HG2 H 0.615 0.05 2 974 90 87 VAL C C 174.157 0.50 1 975 90 87 VAL CA C 57.971 0.50 1 976 90 87 VAL CB C 36.856 0.50 1 977 90 87 VAL CG1 C 21.124 0.50 2 978 90 87 VAL CG2 C 17.523 0.50 2 979 90 87 VAL N N 119.770 0.10 1 980 91 88 VAL H H 8.011 0.05 1 981 91 88 VAL HA H 4.709 0.05 1 982 91 88 VAL HB H 1.688 0.05 1 983 91 88 VAL HG1 H 0.731 0.05 2 984 91 88 VAL HG2 H 0.800 0.05 2 985 91 88 VAL C C 173.993 0.50 1 986 91 88 VAL CA C 58.983 0.50 1 987 91 88 VAL CB C 35.466 0.50 1 988 91 88 VAL CG1 C 20.619 0.50 2 989 91 88 VAL CG2 C 20.094 0.50 2 990 91 88 VAL N N 112.698 0.10 1 991 92 89 ASP H H 7.878 0.05 1 992 92 89 ASP HA H 5.006 0.05 1 993 92 89 ASP HB2 H 2.440 0.05 2 994 92 89 ASP HB3 H 2.930 0.05 2 995 92 89 ASP CA C 53.078 0.50 1 996 92 89 ASP CB C 39.764 0.50 1 997 92 89 ASP N N 127.066 0.10 1 998 93 90 PRO HA H 4.403 0.05 1 999 93 90 PRO HB2 H 2.368 0.05 2 1000 93 90 PRO HB3 H 1.925 0.05 2 1001 93 90 PRO HG3 H 2.045 0.05 2 1002 93 90 PRO HD2 H 3.777 0.05 2 1003 93 90 PRO HD3 H 3.822 0.05 2 1004 93 90 PRO CA C 65.864 0.50 1 1005 93 90 PRO CB C 32.221 0.50 1 1006 93 90 PRO CG C 27.662 0.50 1 1007 93 90 PRO CD C 50.614 0.50 1 1008 94 91 GLU H H 8.156 0.05 1 1009 94 91 GLU HA H 4.050 0.05 1 1010 94 91 GLU HB2 H 1.977 0.05 2 1011 94 91 GLU HG2 H 2.183 0.05 2 1012 94 91 GLU C C 179.182 0.50 1 1013 94 91 GLU CA C 59.218 0.50 1 1014 94 91 GLU CB C 28.950 0.50 1 1015 94 91 GLU CG C 36.144 0.50 1 1016 94 91 GLU N N 119.504 0.10 1 1017 95 92 THR H H 8.315 0.05 1 1018 95 92 THR HA H 3.751 0.05 1 1019 95 92 THR HB H 3.750 0.05 1 1020 95 92 THR HG2 H 0.827 0.05 1 1021 95 92 THR C C 175.888 0.50 1 1022 95 92 THR CA C 65.764 0.50 1 1023 95 92 THR CB C 67.338 0.50 1 1024 95 92 THR CG2 C 21.656 0.50 1 1025 95 92 THR N N 120.651 0.10 1 1026 96 93 ASP H H 8.381 0.05 1 1027 96 93 ASP HA H 4.233 0.05 1 1028 96 93 ASP HB2 H 2.704 0.05 2 1029 96 93 ASP HB3 H 2.704 0.05 2 1030 96 93 ASP C C 178.275 0.50 1 1031 96 93 ASP CA C 56.221 0.50 1 1032 96 93 ASP CB C 41.038 0.50 1 1033 96 93 ASP N N 120.554 0.10 1 1034 97 94 GLU H H 7.727 0.05 1 1035 97 94 GLU HA H 3.865 0.05 1 1036 97 94 GLU HB2 H 1.996 0.05 2 1037 97 94 GLU HB3 H 1.996 0.05 2 1038 97 94 GLU HG2 H 2.146 0.05 2 1039 97 94 GLU HG3 H 2.278 0.05 2 1040 97 94 GLU C C 178.790 0.50 1 1041 97 94 GLU CA C 59.209 0.50 1 1042 97 94 GLU CB C 29.046 0.50 1 1043 97 94 GLU CG C 35.625 0.50 1 1044 97 94 GLU N N 117.457 0.10 1 1045 98 95 GLN H H 7.733 0.05 1 1046 98 95 GLN HA H 3.974 0.05 1 1047 98 95 GLN HB3 H 2.072 0.05 2 1048 98 95 GLN HG2 H 2.335 0.05 2 1049 98 95 GLN HE21 H 6.814 0.05 2 1050 98 95 GLN HE22 H 7.316 0.05 2 1051 98 95 GLN C C 178.756 0.50 1 1052 98 95 GLN CA C 58.240 0.50 1 1053 98 95 GLN CB C 27.932 0.50 1 1054 98 95 GLN CG C 33.328 0.50 1 1055 98 95 GLN N N 118.704 0.10 1 1056 98 95 GLN NE2 N 111.857 0.10 1 1057 99 96 LEU H H 8.494 0.05 1 1058 99 96 LEU HA H 3.914 0.05 1 1059 99 96 LEU HB2 H 1.433 0.05 2 1060 99 96 LEU HB3 H 1.802 0.05 2 1061 99 96 LEU HG H 1.759 0.05 1 1062 99 96 LEU HD1 H 0.623 0.05 2 1063 99 96 LEU HD2 H 0.643 0.05 2 1064 99 96 LEU CA C 57.719 0.50 1 1065 99 96 LEU CB C 39.883 0.50 1 1066 99 96 LEU CG C 26.237 0.50 1 1067 99 96 LEU CD1 C 26.237 0.50 2 1068 99 96 LEU CD2 C 21.709 0.50 2 1069 99 96 LEU N N 119.242 0.10 1 1070 100 97 GLN H H 8.202 0.05 1 1071 100 97 GLN HA H 3.964 0.05 1 1072 100 97 GLN HB2 H 2.034 0.05 2 1073 100 97 GLN HB3 H 2.033 0.05 2 1074 100 97 GLN HG2 H 2.303 0.05 2 1075 100 97 GLN HG3 H 2.402 0.05 2 1076 100 97 GLN HE21 H 6.863 0.05 2 1077 100 97 GLN HE22 H 7.517 0.05 2 1078 100 97 GLN CA C 58.634 0.50 1 1079 100 97 GLN CB C 27.718 0.50 1 1080 100 97 GLN CG C 33.809 0.50 1 1081 100 97 GLN N N 118.689 0.10 1 1082 100 97 GLN NE2 N 112.586 0.10 1 1083 101 98 LYS H H 7.783 0.05 1 1084 101 98 LYS HA H 3.934 0.05 1 1085 101 98 LYS HB2 H 1.833 0.05 2 1086 101 98 LYS HB3 H 1.833 0.05 2 1087 101 98 LYS HG2 H 1.350 0.05 2 1088 101 98 LYS HG3 H 1.528 0.05 2 1089 101 98 LYS HE2 H 2.824 0.05 2 1090 101 98 LYS CA C 58.742 0.50 1 1091 101 98 LYS CB C 31.861 0.50 1 1092 101 98 LYS CG C 25.108 0.50 1 1093 101 98 LYS CD C 29.174 0.50 1 1094 101 98 LYS CE C 41.965 0.50 1 1095 101 98 LYS N N 120.369 0.10 1 1096 102 99 LEU H H 7.512 0.05 1 1097 102 99 LEU HA H 4.157 0.05 1 1098 102 99 LEU HB2 H 1.511 0.05 2 1099 102 99 LEU HB3 H 1.698 0.05 2 1100 102 99 LEU HG H 1.712 0.05 1 1101 102 99 LEU HD1 H 0.779 0.05 2 1102 102 99 LEU HD2 H 0.759 0.05 2 1103 102 99 LEU C C 177.526 0.50 1 1104 102 99 LEU CA C 55.174 0.50 1 1105 102 99 LEU CB C 42.966 0.50 1 1106 102 99 LEU CG C 26.294 0.50 1 1107 102 99 LEU CD1 C 25.185 0.50 2 1108 102 99 LEU CD2 C 22.159 0.50 2 1109 102 99 LEU N N 117.862 0.10 1 1110 103 100 GLY H H 7.851 0.05 1 1111 103 100 GLY HA2 H 3.756 0.05 2 1112 103 100 GLY HA3 H 3.855 0.05 2 1113 103 100 GLY C C 174.353 0.50 1 1114 103 100 GLY CA C 45.565 0.50 1 1115 103 100 GLY N N 108.863 0.10 1 1116 104 101 VAL H H 7.726 0.05 1 1117 104 101 VAL HA H 3.852 0.05 1 1118 104 101 VAL HB H 1.793 0.05 1 1119 104 101 VAL HG1 H 0.752 0.05 2 1120 104 101 VAL HG2 H 0.735 0.05 2 1121 104 101 VAL CA C 61.751 0.50 1 1122 104 101 VAL CB C 32.824 0.50 1 1123 104 101 VAL CG1 C 21.015 0.50 2 1124 104 101 VAL CG2 C 21.228 0.50 2 1125 104 101 VAL N N 120.506 0.10 1 1126 105 102 GLN H H 8.245 0.05 1 1127 105 102 GLN HA H 4.107 0.05 1 1128 105 102 GLN HB2 H 1.862 0.05 2 1129 105 102 GLN HB3 H 1.862 0.05 2 1130 105 102 GLN HG2 H 2.186 0.05 2 1131 105 102 GLN HE21 H 7.012 0.05 2 1132 105 102 GLN HE22 H 7.487 0.05 2 1133 105 102 GLN CA C 55.170 0.50 1 1134 105 102 GLN CB C 28.783 0.50 1 1135 105 102 GLN CG C 33.487 0.50 1 1136 105 102 GLN N N 124.776 0.10 1 1137 105 102 GLN NE2 N 113.596 0.10 1 1138 106 103 VAL H H 8.504 0.05 1 1139 106 103 VAL HA H 3.461 0.05 1 1140 106 103 VAL HB H 1.935 0.05 1 1141 106 103 VAL HG1 H 0.594 0.05 2 1142 106 103 VAL HG2 H 0.825 0.05 2 1143 106 103 VAL C C 179.182 0.50 1 1144 106 103 VAL CA C 64.553 0.50 1 1145 106 103 VAL CB C 30.309 0.50 1 1146 106 103 VAL CG1 C 21.691 0.50 2 1147 106 103 VAL CG2 C 21.672 0.50 2 1148 107 104 ARG HA H 4.240 0.05 1 1149 108 105 GLU H H 8.690 0.05 1 1150 108 105 GLU HA H 3.619 0.05 1 1151 108 105 GLU HB2 H 1.862 0.05 2 1152 108 105 GLU HB3 H 2.070 0.05 2 1153 108 105 GLU HG2 H 2.129 0.05 2 1154 108 105 GLU HG3 H 2.129 0.05 2 1155 108 105 GLU CA C 59.746 0.50 1 1156 108 105 GLU CB C 29.234 0.50 1 1157 108 105 GLU CG C 36.867 0.50 1 1158 110 107 LEU HA H 4.042 0.05 1 1159 110 107 LEU HB2 H 1.493 0.05 2 1160 110 107 LEU HB3 H 1.585 0.05 2 1161 110 107 LEU HG H 1.631 0.05 1 1162 110 107 LEU HD1 H 0.742 0.05 2 1163 110 107 LEU HD2 H 0.871 0.05 2 1164 110 107 LEU CA C 56.360 0.50 1 1165 110 107 LEU CB C 42.120 0.50 1 1166 110 107 LEU CG C 26.741 0.50 1 1167 110 107 LEU CD1 C 22.989 0.50 2 1168 110 107 LEU CD2 C 25.691 0.50 2 1169 111 108 LEU H H 7.791 0.05 1 1170 111 108 LEU HA H 4.083 0.05 1 1171 111 108 LEU HB2 H 1.518 0.05 2 1172 111 108 LEU HB3 H 1.697 0.05 2 1173 111 108 LEU HG H 1.507 0.05 1 1174 111 108 LEU HD1 H 0.734 0.05 2 1175 111 108 LEU HD2 H 0.741 0.05 2 1176 111 108 LEU C C 177.598 0.50 1 1177 111 108 LEU CA C 55.628 0.50 1 1178 111 108 LEU CB C 40.977 0.50 1 1179 111 108 LEU CG C 27.245 0.50 1 1180 111 108 LEU CD1 C 23.191 0.50 2 1181 111 108 LEU CD2 C 25.238 0.50 2 1182 111 108 LEU N N 116.974 0.10 1 1183 112 109 ARG H H 7.528 0.05 1 1184 112 109 ARG HA H 4.152 0.05 1 1185 112 109 ARG HB2 H 1.661 0.05 2 1186 112 109 ARG HB3 H 1.757 0.05 2 1187 112 109 ARG HG2 H 1.512 0.05 2 1188 112 109 ARG HG3 H 1.512 0.05 2 1189 112 109 ARG HD2 H 3.058 0.05 2 1190 112 109 ARG HD3 H 3.058 0.05 2 1191 112 109 ARG HE H 7.432 0.05 1 1192 112 109 ARG HH11 H 6.437 0.05 2 1193 112 109 ARG HH12 H 6.437 0.05 2 1194 112 109 ARG HH21 H 6.680 0.05 2 1195 112 109 ARG HH22 H 6.680 0.05 2 1196 112 109 ARG C C 176.246 0.50 1 1197 112 109 ARG CA C 56.180 0.50 1 1198 112 109 ARG CB C 30.340 0.50 1 1199 112 109 ARG CG C 26.765 0.50 1 1200 112 109 ARG CD C 43.005 0.50 1 1201 112 109 ARG N N 119.231 0.10 1 1202 112 109 ARG NE N 83.430 0.10 1 1203 113 110 ALA H H 7.954 0.05 1 1204 113 110 ALA HA H 4.139 0.05 1 1205 113 110 ALA HB H 1.298 0.05 1 1206 113 110 ALA C C 177.783 0.50 1 1207 113 110 ALA CA C 52.649 0.50 1 1208 113 110 ALA CB C 18.618 0.50 1 1209 113 110 ALA N N 123.896 0.10 1 1210 114 111 GLN H H 8.121 0.05 1 1211 114 111 GLN HA H 4.159 0.05 1 1212 114 111 GLN HB2 H 1.853 0.05 2 1213 114 111 GLN HB3 H 1.996 0.05 2 1214 114 111 GLN HG2 H 2.258 0.05 2 1215 114 111 GLN HE21 H 6.784 0.05 2 1216 114 111 GLN HE22 H 7.482 0.05 2 1217 114 111 GLN C C 175.815 0.50 1 1218 114 111 GLN CA C 55.551 0.50 1 1219 114 111 GLN CB C 29.023 0.50 1 1220 114 111 GLN CG C 33.337 0.50 1 1221 114 111 GLN N N 118.555 0.10 1 1222 114 111 GLN NE2 N 112.715 0.10 1 1223 115 112 GLU H H 8.164 0.05 1 1224 115 112 GLU HA H 4.130 0.05 1 1225 115 112 GLU HB2 H 1.793 0.05 2 1226 115 112 GLU HB3 H 1.900 0.05 2 1227 115 112 GLU HG2 H 2.136 0.05 2 1228 115 112 GLU HG3 H 2.133 0.05 2 1229 115 112 GLU C C 175.637 0.50 1 1230 115 112 GLU CA C 55.779 0.50 1 1231 115 112 GLU CB C 30.038 0.50 1 1232 115 112 GLU CG C 35.870 0.50 1 1233 115 112 GLU N N 121.589 0.10 1 1234 116 113 ALA H H 8.266 0.05 1 1235 116 113 ALA HA H 4.459 0.05 1 1236 116 113 ALA HB H 1.227 0.05 1 1237 116 113 ALA CA C 50.094 0.50 1 1238 116 113 ALA CB C 17.622 0.50 1 1239 116 113 ALA N N 126.435 0.10 1 1240 117 114 PRO HA H 4.304 0.05 1 1241 117 114 PRO HB2 H 1.826 0.05 2 1242 117 114 PRO HB3 H 2.177 0.05 2 1243 117 114 PRO HG2 H 1.908 0.05 2 1244 117 114 PRO HG3 H 1.908 0.05 2 1245 117 114 PRO HD2 H 3.531 0.05 2 1246 117 114 PRO HD3 H 3.665 0.05 2 1247 117 114 PRO C C 177.580 0.50 1 1248 117 114 PRO CA C 62.789 0.50 1 1249 117 114 PRO CB C 31.812 0.50 1 1250 117 114 PRO CG C 26.745 0.50 1 1251 117 114 PRO CD C 50.121 0.50 1 1252 118 115 GLY H H 8.425 0.05 1 1253 118 115 GLY HA2 H 3.785 0.05 2 1254 118 115 GLY HA3 H 3.848 0.05 2 1255 118 115 GLY C C 173.872 0.50 1 1256 118 115 GLY CA C 45.014 0.50 1 1257 118 115 GLY N N 109.304 0.10 1 1258 119 116 GLN H H 8.081 0.05 1 1259 119 116 GLN HA H 4.214 0.05 1 1260 119 116 GLN HB2 H 1.862 0.05 2 1261 119 116 GLN HB3 H 2.010 0.05 2 1262 119 116 GLN HG2 H 2.210 0.05 2 1263 119 116 GLN HG3 H 2.210 0.05 2 1264 119 116 GLN HE21 H 6.786 0.05 2 1265 119 116 GLN HE22 H 7.565 0.05 2 1266 119 116 GLN C C 174.692 0.50 1 1267 119 116 GLN CA C 55.442 0.50 1 1268 119 116 GLN CB C 29.308 0.50 1 1269 119 116 GLN CG C 33.497 0.50 1 1270 119 116 GLN N N 120.070 0.10 1 1271 119 116 GLN NE2 N 113.178 0.10 1 1272 120 117 ALA H H 8.001 0.05 1 1273 120 117 ALA HA H 4.001 0.05 1 1274 120 117 ALA HB H 1.207 0.05 1 1275 120 117 ALA CA C 53.656 0.50 1 1276 120 117 ALA CB C 19.716 0.50 1 1277 120 117 ALA N N 131.476 0.10 1 stop_ save_