data_16249 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The carboxy-terminal non-repetitive domain of a spider dragline silk protein regulates nucleation of silk assembly ; _BMRB_accession_number 16249 _BMRB_flat_file_name bmr16249.str _Entry_type original _Submission_date 2009-04-09 _Accession_date 2009-04-09 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Solution structure of the C-termial non-repetitive domain of spider dragline silk protein ADF-3' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hagn Franz X. . 2 Eisoldt Lukas . . 3 Hardy John . . 4 Vendrely Charlotte . . 5 Coles Murray . . 6 Scheibel Thomas . . 7 Kessler Horst . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 684 "13C chemical shifts" 517 "15N chemical shifts" 148 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-20 update BMRB 'complete entry citation' 2010-05-07 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 17131 'NMR Assignment of the N-terminal domain of Araneus diadematus spider silk protein' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'A conserved spider silk domain acts as a molecular switch that controls fibre assembly.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20463741 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hagn Franz . . 2 Eisoldt Lukas . . 3 Hardy John G. . 4 Vendrely Charlotte . . 5 Coles Murray . . 6 Scheibel Thomas . . 7 Kessler Horst . . stop_ _Journal_abbreviation Nature _Journal_name_full Nature _Journal_volume 465 _Journal_issue 7295 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 239 _Page_last 242 _Year 2010 _Details . loop_ _Keyword biopolymers fibers 'NMR spectroscopy' 'protein folding' structure stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'NR3 dimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label NR3,chain_1 $NR3 NR3,chain_2 $NR3 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_NR3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NR3 _Molecular_mass 13329.825 _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'Dimerization of fiber chains' 'regulation of fiber assembly' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 140 _Mol_residue_sequence ; MASMTGGQQMGRGSMGAASA AVSVGGYGPQSSSAPVASAA ASRLSSPAASSRVSSAVSSL VSSGPTNQAALSNTISSVVS QVSASNPGLSGCDVLVQALL EVVSALVSILGSSSIGQINY GASAQYTQMVGQSVAQALAG ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 SER 4 MET 5 THR 6 GLY 7 GLY 8 GLN 9 GLN 10 MET 11 GLY 12 ARG 13 GLY 14 SER 15 MET 16 GLY 17 ALA 18 ALA 19 SER 20 ALA 21 ALA 22 VAL 23 SER 24 VAL 25 GLY 26 GLY 27 TYR 28 GLY 29 PRO 30 GLN 31 SER 32 SER 33 SER 34 ALA 35 PRO 36 VAL 37 ALA 38 SER 39 ALA 40 ALA 41 ALA 42 SER 43 ARG 44 LEU 45 SER 46 SER 47 PRO 48 ALA 49 ALA 50 SER 51 SER 52 ARG 53 VAL 54 SER 55 SER 56 ALA 57 VAL 58 SER 59 SER 60 LEU 61 VAL 62 SER 63 SER 64 GLY 65 PRO 66 THR 67 ASN 68 GLN 69 ALA 70 ALA 71 LEU 72 SER 73 ASN 74 THR 75 ILE 76 SER 77 SER 78 VAL 79 VAL 80 SER 81 GLN 82 VAL 83 SER 84 ALA 85 SER 86 ASN 87 PRO 88 GLY 89 LEU 90 SER 91 GLY 92 CYS 93 ASP 94 VAL 95 LEU 96 VAL 97 GLN 98 ALA 99 LEU 100 LEU 101 GLU 102 VAL 103 VAL 104 SER 105 ALA 106 LEU 107 VAL 108 SER 109 ILE 110 LEU 111 GLY 112 SER 113 SER 114 SER 115 ILE 116 GLY 117 GLN 118 ILE 119 ASN 120 TYR 121 GLY 122 ALA 123 SER 124 ALA 125 GLN 126 TYR 127 THR 128 GLN 129 MET 130 VAL 131 GLY 132 GLN 133 SER 134 VAL 135 ALA 136 GLN 137 ALA 138 LEU 139 ALA 140 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-03-05 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 PDB 2KHM "Structure Of The C-Terminal Non-Repetitive Domain Of The Spi Dragline Silk Protein Adf-3" 100.00 140 100.00 100.00 3.74e-83 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $NR3 spiders 45920 Eukaryota Metazoa Araneus Diadematus 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 $NR3 'recombinant technology' . Escherichia coli 'BL21 (DE3)' pET28a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1mM NR3 in 10mM sodium phosphate pH6.0 1% trifluoroethanol' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $NR3 1 mM 0.5 1.3 '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 10 mM . . 'natural abundance' trifluoroethanol 1 % . . 'natural abundance' H2O 95 % . . 'natural abundance' D2O 5 % . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $NR3 . mM 0.6 1 'natural abundance' H2O 95 % . . 'natural abundance' D2O 5 % . . 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NR3 1 mM '[U-99% 13C; U-99% 15N]' $NR3 1 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $NR3 . mM 0.2 1 '[U-99% 15N]' H2O 95 % . . 'natural abundance' D2O 5 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.11 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_PASTA _Saveframe_category software _Name PASTA _Version 0.1 loop_ _Vendor _Address _Electronic_address 'Kessler and Gemmecker' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version 9.4 loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' 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 'structure solution' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 750 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _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_4 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNHA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_4 save_ save_3D_HNHB_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_4 save_ save_3D_CCH-COSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-COSY' _Sample_label $sample_1 save_ save_3D_C(CO)NH_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_4 save_ save_3D_1H-13C_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_CNH_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CNH NOESY' _Sample_label $sample_1 save_ save_3D_NNH_NOESY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NNH NOESY' _Sample_label $sample_4 save_ save_3D_CCH_NOESY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_filtered_NOESY_20 _Saveframe_category NMR_applied_experiment _Experiment_name 'filtered NOESY' _Sample_label $sample_3 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' 0.02 . M pH 6.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'referenced with DSS' 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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_ _Software_label $SPARKY $PASTA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' '3D HN(CO)CA' '3D HN(CA)CO' '3D HCCH-TOCSY' '3D HNHA' '3D HNHB' '3D CCH-COSY' '3D C(CO)NH' stop_ loop_ _Sample_label $sample_4 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name NR3,chain_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 ALA HA H 4.56 0.02 1 2 2 2 ALA HB H 1.33 0.02 1 3 2 2 ALA CA C 50.47 0.05 1 4 2 2 ALA CB C 18.16 0.05 1 5 3 3 SER H H 8.20 0.02 1 6 3 3 SER N N 115.11 0.05 1 7 4 4 MET H H 8.39 0.02 1 8 4 4 MET HA H 4.57 0.02 1 9 4 4 MET HB2 H 2.10 0.02 2 10 4 4 MET HB3 H 1.99 0.02 2 11 4 4 MET HE H 2.05 0.02 1 12 4 4 MET HG2 H 2.59 0.02 2 13 4 4 MET HG3 H 2.52 0.02 2 14 4 4 MET CA C 55.66 0.05 1 15 4 4 MET CB C 33.02 0.05 1 16 4 4 MET CE C 16.98 0.05 1 17 4 4 MET CG C 32.30 0.05 1 18 4 4 MET N N 121.85 0.05 1 19 5 5 THR H H 8.15 0.02 1 20 5 5 THR HA H 4.35 0.02 1 21 5 5 THR HB H 4.21 0.02 1 22 5 5 THR C C 174.30 0.05 1 23 5 5 THR CA C 61.92 0.05 1 24 5 5 THR CB C 69.90 0.05 1 25 5 5 THR CG2 C 21.52 0.05 1 26 5 5 THR N N 114.76 0.05 1 27 6 6 GLY H H 8.37 0.02 1 28 6 6 GLY HA2 H 3.97 0.02 1 29 6 6 GLY HA3 H 3.97 0.02 1 30 6 6 GLY C C 174.81 0.05 1 31 6 6 GLY CA C 45.46 0.05 1 32 6 6 GLY N N 111.19 0.05 1 33 7 7 GLY H H 8.25 0.02 1 34 7 7 GLY HA2 H 3.92 0.02 1 35 7 7 GLY HA3 H 3.92 0.02 1 36 7 7 GLY C C 174.39 0.05 1 37 7 7 GLY CA C 45.28 0.05 1 38 7 7 GLY N N 108.51 0.05 1 39 8 8 GLN H H 8.25 0.02 1 40 8 8 GLN HA H 4.28 0.02 1 41 8 8 GLN HB2 H 2.06 0.02 2 42 8 8 GLN HB3 H 1.94 0.02 2 43 8 8 GLN HG2 H 2.29 0.02 1 44 8 8 GLN HG3 H 2.29 0.02 1 45 8 8 GLN C C 176.20 0.05 1 46 8 8 GLN CA C 56.05 0.05 1 47 8 8 GLN CB C 29.32 0.05 1 48 8 8 GLN CG C 33.74 0.05 1 49 8 8 GLN N N 119.71 0.05 1 50 9 9 GLN H H 8.44 0.02 1 51 9 9 GLN HA H 4.28 0.02 1 52 9 9 GLN HB2 H 2.05 0.02 2 53 9 9 GLN HB3 H 1.94 0.02 2 54 9 9 GLN HG2 H 2.30 0.02 1 55 9 9 GLN HG3 H 2.30 0.02 1 56 9 9 GLN C C 176.07 0.05 1 57 9 9 GLN CA C 55.92 0.05 1 58 9 9 GLN CB C 29.14 0.05 1 59 9 9 GLN CG C 33.59 0.05 1 60 9 9 GLN N N 121.20 0.05 1 61 10 10 MET H H 8.37 0.02 1 62 10 10 MET HA H 4.45 0.02 1 63 10 10 MET HB2 H 2.07 0.02 2 64 10 10 MET HB3 H 1.98 0.02 2 65 10 10 MET HE H 2.05 0.02 . 66 10 10 MET HG2 H 2.58 0.02 2 67 10 10 MET HG3 H 2.50 0.02 2 68 10 10 MET C C 176.77 0.05 1 69 10 10 MET CA C 55.57 0.05 1 70 10 10 MET CB C 32.76 0.05 1 71 10 10 MET CE C 16.98 0.05 1 72 10 10 MET CG C 32.08 0.05 1 73 10 10 MET N N 121.40 0.05 1 74 11 11 GLY H H 8.39 0.02 1 75 11 11 GLY HA2 H 3.93 0.02 1 76 11 11 GLY HA3 H 3.93 0.02 1 77 11 11 GLY C C 174.30 0.05 1 78 11 11 GLY CA C 45.37 0.05 1 79 11 11 GLY N N 109.96 0.05 1 80 12 12 ARG H H 8.22 0.02 1 81 12 12 ARG HA H 4.31 0.02 1 82 12 12 ARG HB2 H 1.86 0.02 2 83 12 12 ARG HB3 H 1.72 0.02 2 84 12 12 ARG HD2 H 3.16 0.02 1 85 12 12 ARG HD3 H 3.16 0.02 1 86 12 12 ARG HG2 H 1.62 0.02 2 87 12 12 ARG HG3 H 1.57 0.02 2 88 12 12 ARG C C 177.10 0.05 1 89 12 12 ARG CA C 56.33 0.05 1 90 12 12 ARG CB C 30.74 0.05 1 91 12 12 ARG CD C 43.60 0.05 1 92 12 12 ARG CG C 27.07 0.05 1 93 12 12 ARG N N 120.54 0.05 1 94 13 13 GLY H H 8.44 0.02 1 95 13 13 GLY HA2 H 3.96 0.02 1 96 13 13 GLY HA3 H 3.96 0.02 1 97 13 13 GLY C C 174.30 0.05 1 98 13 13 GLY CA C 45.35 0.05 1 99 13 13 GLY N N 109.78 0.05 1 100 14 14 SER H H 8.19 0.02 1 101 14 14 SER HA H 4.37 0.02 1 102 14 14 SER HB2 H 3.81 0.02 1 103 14 14 SER HB3 H 3.81 0.02 1 104 14 14 SER C C 174.88 0.05 1 105 14 14 SER CA C 58.47 0.05 1 106 14 14 SER CB C 63.91 0.05 1 107 14 14 SER N N 115.65 0.05 1 108 15 15 MET H H 8.37 0.02 1 109 15 15 MET HA H 4.46 0.02 1 110 15 15 MET HB2 H 2.09 0.02 2 111 15 15 MET HB3 H 2.00 0.02 2 112 15 15 MET HE H 2.05 0.02 1 113 15 15 MET HG2 H 2.59 0.02 2 114 15 15 MET HG3 H 2.52 0.02 2 115 15 15 MET C C 176.78 0.05 1 116 15 15 MET CA C 55.77 0.05 1 117 15 15 MET CB C 32.72 0.05 1 118 15 15 MET CE C 16.98 0.05 1 119 15 15 MET CG C 32.08 0.05 1 120 15 15 MET N N 121.58 0.05 1 121 16 16 GLY H H 8.30 0.02 1 122 16 16 GLY HA2 H 3.88 0.02 1 123 16 16 GLY HA3 H 3.88 0.02 1 124 16 16 GLY C C 173.91 0.05 1 125 16 16 GLY CA C 45.28 0.05 1 126 16 16 GLY N N 109.73 0.05 1 127 17 17 ALA H H 8.10 0.02 1 128 17 17 ALA HA H 4.28 0.02 1 129 17 17 ALA HB H 1.35 0.02 1 130 17 17 ALA C C 177.80 0.05 1 131 17 17 ALA CA C 52.48 0.05 1 132 17 17 ALA CB C 19.33 0.05 1 133 17 17 ALA N N 123.88 0.05 1 134 18 18 ALA H H 8.25 0.02 1 135 18 18 ALA HA H 4.28 0.02 1 136 18 18 ALA HB H 1.38 0.02 1 137 18 18 ALA C C 177.96 0.05 1 138 18 18 ALA CA C 52.63 0.05 1 139 18 18 ALA CB C 19.08 0.05 1 140 18 18 ALA N N 123.08 0.05 1 141 19 19 SER H H 8.10 0.02 1 142 19 19 SER HA H 4.35 0.02 1 143 19 19 SER HB2 H 3.84 0.02 1 144 19 19 SER HB3 H 3.84 0.02 1 145 19 19 SER C C 174.35 0.05 1 146 19 19 SER CA C 58.35 0.05 1 147 19 19 SER CB C 63.81 0.05 1 148 19 19 SER N N 114.61 0.05 1 149 20 20 ALA H H 8.17 0.02 1 150 20 20 ALA HA H 4.26 0.02 1 151 20 20 ALA HB H 1.34 0.02 1 152 20 20 ALA C C 177.34 0.05 1 153 20 20 ALA CA C 52.44 0.05 1 154 20 20 ALA CB C 19.31 0.05 1 155 20 20 ALA N N 125.65 0.05 1 156 21 21 ALA H H 8.11 0.02 1 157 21 21 ALA HA H 4.29 0.02 1 158 21 21 ALA HB H 1.33 0.02 1 159 21 21 ALA C C 177.74 0.05 1 160 21 21 ALA CA C 52.65 0.05 1 161 21 21 ALA CB C 19.14 0.05 1 162 21 21 ALA N N 122.95 0.05 1 163 22 22 VAL H H 7.94 0.02 1 164 22 22 VAL HA H 4.10 0.02 1 165 22 22 VAL HB H 2.02 0.02 1 166 22 22 VAL HG1 H 0.90 0.02 1 167 22 22 VAL HG2 H 0.90 0.02 1 168 22 22 VAL C C 176.17 0.05 1 169 22 22 VAL CA C 62.25 0.05 1 170 22 22 VAL CB C 32.88 0.05 1 171 22 22 VAL CG1 C 21.31 0.05 1 172 22 22 VAL CG2 C 20.41 0.05 1 173 22 22 VAL N N 118.60 0.05 1 174 23 23 SER H H 8.27 0.02 1 175 23 23 SER HA H 4.47 0.02 1 176 23 23 SER HB2 H 3.81 0.02 1 177 23 23 SER HB3 H 3.81 0.02 1 178 23 23 SER C C 174.59 0.05 1 179 23 23 SER CA C 58.06 0.05 1 180 23 23 SER CB C 63.80 0.05 1 181 23 23 SER N N 119.26 0.05 1 182 24 24 VAL H H 8.16 0.02 1 183 24 24 VAL HA H 4.13 0.02 1 184 24 24 VAL HB H 2.06 0.02 1 185 24 24 VAL HG1 H 0.90 0.02 1 186 24 24 VAL HG2 H 0.90 0.02 1 187 24 24 VAL C C 176.68 0.05 1 188 24 24 VAL CA C 62.47 0.05 1 189 24 24 VAL CB C 32.86 0.05 1 190 24 24 VAL CG1 C 21.06 0.05 1 191 24 24 VAL CG2 C 20.42 0.05 1 192 24 24 VAL N N 121.72 0.05 1 193 25 25 GLY H H 8.37 0.02 1 194 25 25 GLY HA2 H 3.91 0.02 1 195 25 25 GLY HA3 H 3.91 0.02 1 196 25 25 GLY C C 174.45 0.05 1 197 25 25 GLY CA C 45.26 0.05 1 198 25 25 GLY N N 111.95 0.05 1 199 26 26 GLY H H 8.10 0.02 1 200 26 26 GLY HA2 H 3.84 0.02 1 201 26 26 GLY HA3 H 3.84 0.02 1 202 26 26 GLY C C 173.78 0.05 1 203 26 26 GLY CA C 45.12 0.05 1 204 26 26 GLY N N 108.32 0.05 1 205 27 27 TYR H H 8.04 0.02 1 206 27 27 TYR HA H 4.60 0.02 1 207 27 27 TYR HB2 H 2.88 0.02 1 208 27 27 TYR HB3 H 3.08 0.02 1 209 27 27 TYR HD1 H 7.05 0.02 1 210 27 27 TYR HD2 H 7.05 0.02 1 211 27 27 TYR HE1 H 6.75 0.02 1 212 27 27 TYR HE2 H 6.75 0.02 1 213 27 27 TYR HH H 10.87 0.02 1 214 27 27 TYR C C 176.04 0.05 1 215 27 27 TYR CA C 57.72 0.05 1 216 27 27 TYR CB C 39.15 0.05 1 217 27 27 TYR CD1 C 133.30 0.05 1 218 27 27 TYR CD2 C 133.30 0.05 1 219 27 27 TYR CE1 C 118.30 0.05 1 220 27 27 TYR CE2 C 118.30 0.05 1 221 27 27 TYR N N 119.49 0.05 1 222 28 28 GLY H H 8.21 0.02 1 223 28 28 GLY HA2 H 4.06 0.02 1 224 28 28 GLY HA3 H 4.06 0.02 1 225 28 28 GLY CA C 44.75 0.05 1 226 28 28 GLY N N 110.51 0.05 1 227 29 29 PRO HA H 4.39 0.02 1 228 29 29 PRO HB2 H 1.94 0.02 1 229 29 29 PRO HB3 H 2.28 0.02 1 230 29 29 PRO HD2 H 3.61 0.02 2 231 29 29 PRO HD3 H 3.58 0.02 2 232 29 29 PRO HG2 H 2.01 0.02 2 233 29 29 PRO HG3 H 1.97 0.02 2 234 29 29 PRO CA C 63.71 0.05 1 235 29 29 PRO CB C 32.08 0.05 1 236 29 29 PRO CD C 49.95 0.05 1 237 29 29 PRO CG C 27.40 0.05 1 238 30 30 GLN H H 8.54 0.02 1 239 30 30 GLN HA H 4.30 0.02 1 240 30 30 GLN HB2 H 1.94 0.02 1 241 30 30 GLN HB3 H 2.11 0.02 1 242 30 30 GLN HE21 H 7.40 0.02 1 243 30 30 GLN HE22 H 6.73 0.02 1 244 30 30 GLN HG2 H 2.36 0.02 1 245 30 30 GLN HG3 H 2.36 0.02 1 246 30 30 GLN C C 176.36 0.05 1 247 30 30 GLN CA C 56.16 0.05 1 248 30 30 GLN CB C 29.14 0.05 1 249 30 30 GLN CD C 180.80 0.05 1 250 30 30 GLN CG C 33.70 0.05 1 251 30 30 GLN N N 119.55 0.05 1 252 30 30 GLN NE2 N 112.22 0.05 1 253 31 31 SER H H 8.24 0.02 1 254 31 31 SER HA H 4.41 0.02 1 255 31 31 SER HB2 H 3.84 0.02 1 256 31 31 SER HB3 H 3.95 0.02 1 257 31 31 SER CA C 58.27 0.05 1 258 31 31 SER CB C 63.94 0.05 1 259 31 31 SER N N 116.27 0.05 1 260 32 32 SER H H 8.48 0.02 1 261 32 32 SER HA H 4.46 0.02 1 262 32 32 SER HB2 H 3.96 0.02 2 263 32 32 SER HB3 H 3.86 0.02 2 264 32 32 SER CA C 59.02 0.05 1 265 32 32 SER CB C 63.85 0.05 1 266 32 32 SER N N 118.10 0.05 1 267 33 33 SER H H 8.45 0.02 1 268 33 33 SER HA H 4.18 0.02 1 269 33 33 SER HB2 H 3.81 0.02 1 270 33 33 SER HB3 H 3.73 0.02 1 271 33 33 SER C C 174.56 0.05 1 272 33 33 SER CA C 60.04 0.05 1 273 33 33 SER CB C 64.04 0.05 1 274 33 33 SER N N 117.67 0.05 1 275 34 34 ALA H H 8.11 0.02 1 276 34 34 ALA HA H 4.19 0.02 1 277 34 34 ALA HB H 1.45 0.02 1 278 34 34 ALA CA C 56.06 0.05 1 279 34 34 ALA CB C 16.75 0.05 1 280 34 34 ALA N N 125.18 0.05 1 281 35 35 PRO HA H 4.37 0.02 1 282 35 35 PRO HB2 H 1.86 0.02 1 283 35 35 PRO HB3 H 2.31 0.02 1 284 35 35 PRO HD2 H 3.67 0.02 2 285 35 35 PRO HD3 H 3.64 0.02 2 286 35 35 PRO HG2 H 2.06 0.02 2 287 35 35 PRO HG3 H 2.01 0.02 2 288 35 35 PRO CA C 65.46 0.05 1 289 35 35 PRO CB C 31.27 0.05 1 290 35 35 PRO CD C 50.33 0.05 1 291 35 35 PRO CG C 28.13 0.05 1 292 36 36 VAL H H 7.06 0.02 1 293 36 36 VAL HA H 3.77 0.02 1 294 36 36 VAL HB H 2.02 0.02 1 295 36 36 VAL HG1 H 0.92 0.02 2 296 36 36 VAL HG2 H 0.92 0.02 2 297 36 36 VAL C C 178.41 0.05 1 298 36 36 VAL CA C 64.70 0.05 1 299 36 36 VAL CB C 31.78 0.05 1 300 36 36 VAL CG1 C 21.72 0.05 1 301 36 36 VAL CG2 C 21.72 0.05 1 302 36 36 VAL N N 118.06 0.05 1 303 37 37 ALA H H 8.03 0.02 1 304 37 37 ALA HA H 3.76 0.02 1 305 37 37 ALA HB H 1.32 0.02 1 306 37 37 ALA C C 178.70 0.05 1 307 37 37 ALA CA C 55.24 0.05 1 308 37 37 ALA CB C 19.47 0.05 1 309 37 37 ALA N N 122.62 0.05 1 310 38 38 SER H H 8.51 0.02 1 311 38 38 SER HA H 3.94 0.02 1 312 38 38 SER HB2 H 3.90 0.02 2 313 38 38 SER HB3 H 3.86 0.02 2 314 38 38 SER C C 177.32 0.05 1 315 38 38 SER CA C 61.58 0.05 1 316 38 38 SER CB C 62.67 0.05 1 317 38 38 SER N N 112.42 0.05 1 318 39 39 ALA H H 7.66 0.02 1 319 39 39 ALA HA H 4.14 0.02 1 320 39 39 ALA HB H 1.45 0.02 1 321 39 39 ALA C C 180.15 0.05 1 322 39 39 ALA CA C 54.84 0.05 1 323 39 39 ALA CB C 18.13 0.05 1 324 39 39 ALA N N 123.90 0.05 1 325 40 40 ALA H H 7.72 0.02 1 326 40 40 ALA HA H 4.04 0.02 1 327 40 40 ALA HB H 1.25 0.02 1 328 40 40 ALA C C 179.19 0.05 1 329 40 40 ALA CA C 54.83 0.05 1 330 40 40 ALA CB C 18.51 0.05 1 331 40 40 ALA N N 120.51 0.05 1 332 41 41 ALA H H 8.37 0.02 1 333 41 41 ALA HA H 3.83 0.02 1 334 41 41 ALA HB H 1.43 0.02 1 335 41 41 ALA C C 180.67 0.05 1 336 41 41 ALA CA C 55.33 0.05 1 337 41 41 ALA CB C 18.10 0.05 1 338 41 41 ALA N N 118.65 0.05 1 339 42 42 SER H H 7.64 0.02 1 340 42 42 SER HA H 4.23 0.02 1 341 42 42 SER HB2 H 3.97 0.02 1 342 42 42 SER HB3 H 3.97 0.02 1 343 42 42 SER C C 177.44 0.05 1 344 42 42 SER CA C 61.42 0.05 1 345 42 42 SER CB C 62.83 0.05 1 346 42 42 SER N N 112.81 0.05 1 347 43 43 ARG H H 7.60 0.02 1 348 43 43 ARG HA H 4.18 0.02 1 349 43 43 ARG HB2 H 1.76 0.02 1 350 43 43 ARG HB3 H 1.97 0.02 1 351 43 43 ARG HD2 H 3.34 0.02 1 352 43 43 ARG HD3 H 2.95 0.02 1 353 43 43 ARG HE H 7.60 0.02 1 354 43 43 ARG HG2 H 1.91 0.02 1 355 43 43 ARG HG3 H 1.47 0.02 1 356 43 43 ARG C C 178.79 0.05 1 357 43 43 ARG CA C 59.47 0.05 1 358 43 43 ARG CB C 30.30 0.05 1 359 43 43 ARG CD C 43.40 0.05 1 360 43 43 ARG CG C 29.50 0.05 1 361 43 43 ARG N N 121.57 0.05 1 362 43 43 ARG NE N 67.00 0.05 1 363 44 44 LEU H H 7.85 0.02 1 364 44 44 LEU HA H 3.89 0.02 1 365 44 44 LEU HB2 H 1.68 0.02 1 366 44 44 LEU HB3 H 1.73 0.02 1 367 44 44 LEU HD1 H 0.84 0.02 1 368 44 44 LEU HD2 H 0.78 0.02 1 369 44 44 LEU HG H 1.79 0.02 1 370 44 44 LEU C C 175.96 0.05 1 371 44 44 LEU CA C 56.58 0.05 1 372 44 44 LEU CB C 42.04 0.05 1 373 44 44 LEU CD1 C 25.64 0.05 1 374 44 44 LEU CD2 C 24.70 0.05 1 375 44 44 LEU CG C 27.60 0.05 1 376 44 44 LEU N N 119.73 0.05 1 377 45 45 SER H H 7.22 0.02 1 378 45 45 SER HA H 4.37 0.02 1 379 45 45 SER HB2 H 3.99 0.02 2 380 45 45 SER HB3 H 3.95 0.02 2 381 45 45 SER C C 174.60 0.05 1 382 45 45 SER CA C 58.67 0.05 1 383 45 45 SER CB C 63.49 0.05 1 384 45 45 SER N N 110.35 0.05 1 385 46 46 SER H H 7.45 0.02 1 386 46 46 SER HA H 4.76 0.02 1 387 46 46 SER HB2 H 4.27 0.02 1 388 46 46 SER HB3 H 4.01 0.02 1 389 46 46 SER CA C 56.53 0.05 1 390 46 46 SER CB C 64.30 0.05 1 391 46 46 SER N N 117.89 0.05 1 392 47 47 PRO HA H 4.43 0.02 1 393 47 47 PRO HB2 H 1.97 0.02 1 394 47 47 PRO HB3 H 2.41 0.02 1 395 47 47 PRO HD2 H 3.97 0.02 2 396 47 47 PRO HD3 H 3.93 0.02 2 397 47 47 PRO HG2 H 2.16 0.02 2 398 47 47 PRO HG3 H 2.08 0.02 2 399 47 47 PRO CA C 65.24 0.05 1 400 47 47 PRO CB C 31.87 0.05 1 401 47 47 PRO CD C 50.94 0.05 1 402 47 47 PRO CG C 27.87 0.05 1 403 48 48 ALA H H 8.11 0.02 1 404 48 48 ALA HA H 4.06 0.02 1 405 48 48 ALA HB H 1.41 0.02 1 406 48 48 ALA C C 180.19 0.05 1 407 48 48 ALA CA C 54.72 0.05 1 408 48 48 ALA CB C 18.80 0.05 1 409 48 48 ALA N N 122.95 0.05 1 410 49 49 ALA H H 7.54 0.02 1 411 49 49 ALA HA H 4.07 0.02 1 412 49 49 ALA HB H 1.44 0.02 1 413 49 49 ALA C C 179.45 0.05 1 414 49 49 ALA CA C 55.30 0.05 1 415 49 49 ALA CB C 19.10 0.05 1 416 49 49 ALA N N 120.65 0.05 1 417 50 50 SER H H 7.53 0.02 1 418 50 50 SER HA H 4.12 0.02 1 419 50 50 SER HB2 H 3.96 0.02 1 420 50 50 SER HB3 H 3.96 0.02 1 421 50 50 SER C C 177.69 0.05 1 422 50 50 SER CA C 62.34 0.05 1 423 50 50 SER CB C 62.30 0.05 1 424 50 50 SER N N 111.55 0.05 1 425 51 51 SER H H 7.87 0.02 1 426 51 51 SER HA H 4.29 0.02 1 427 51 51 SER HB2 H 3.96 0.02 1 428 51 51 SER HB3 H 3.96 0.02 1 429 51 51 SER C C 177.29 0.05 1 430 51 51 SER CA C 61.88 0.05 1 431 51 51 SER CB C 62.95 0.05 1 432 51 51 SER N N 117.20 0.05 1 433 52 52 ARG H H 7.82 0.02 1 434 52 52 ARG HA H 4.07 0.02 1 435 52 52 ARG HB2 H 2.34 0.02 1 436 52 52 ARG HB3 H 1.63 0.02 1 437 52 52 ARG HD2 H 2.86 0.02 1 438 52 52 ARG HD3 H 3.18 0.02 1 439 52 52 ARG HG2 H 1.42 0.02 1 440 52 52 ARG HG3 H 1.81 0.02 1 441 52 52 ARG HH11 H 6.39 0.02 1 442 52 52 ARG HH12 H 6.39 0.02 1 443 52 52 ARG C C 180.30 0.05 1 444 52 52 ARG CA C 60.74 0.05 1 445 52 52 ARG CB C 31.80 0.05 1 446 52 52 ARG CD C 44.36 0.05 1 447 52 52 ARG CG C 29.63 0.05 1 448 52 52 ARG N N 123.72 0.05 1 449 52 52 ARG NH1 N 84.85 0.05 1 450 53 53 VAL H H 8.59 0.02 1 451 53 53 VAL HA H 3.45 0.02 1 452 53 53 VAL HB H 2.16 0.02 1 453 53 53 VAL HG1 H 0.74 0.02 1 454 53 53 VAL HG2 H 1.27 0.02 1 455 53 53 VAL C C 178.14 0.05 1 456 53 53 VAL CA C 67.82 0.05 1 457 53 53 VAL CB C 31.94 0.05 1 458 53 53 VAL CG1 C 19.97 0.05 1 459 53 53 VAL CG2 C 22.52 0.05 1 460 53 53 VAL N N 121.26 0.05 1 461 54 54 SER H H 8.28 0.02 1 462 54 54 SER HA H 4.16 0.02 1 463 54 54 SER HB2 H 4.04 0.02 1 464 54 54 SER HB3 H 4.04 0.02 1 465 54 54 SER C C 177.27 0.05 1 466 54 54 SER CA C 62.89 0.05 1 467 54 54 SER CB C 62.90 0.05 1 468 54 54 SER N N 114.99 0.05 1 469 55 55 SER H H 7.95 0.02 1 470 55 55 SER HA H 4.27 0.02 1 471 55 55 SER HB2 H 4.03 0.02 1 472 55 55 SER HB3 H 4.03 0.02 1 473 55 55 SER C C 176.62 0.05 1 474 55 55 SER CA C 61.74 0.05 1 475 55 55 SER CB C 62.94 0.05 1 476 55 55 SER N N 116.55 0.05 1 477 56 56 ALA H H 8.32 0.02 1 478 56 56 ALA HA H 4.19 0.02 1 479 56 56 ALA HB H 1.32 0.02 1 480 56 56 ALA C C 179.26 0.05 1 481 56 56 ALA CA C 54.87 0.05 1 482 56 56 ALA CB C 17.31 0.05 1 483 56 56 ALA N N 126.46 0.05 1 484 57 57 VAL H H 8.78 0.02 1 485 57 57 VAL HA H 3.39 0.02 1 486 57 57 VAL HB H 2.49 0.02 1 487 57 57 VAL HG1 H 0.79 0.02 1 488 57 57 VAL HG2 H 1.20 0.02 1 489 57 57 VAL C C 177.54 0.05 1 490 57 57 VAL CA C 67.78 0.05 1 491 57 57 VAL CB C 31.69 0.05 1 492 57 57 VAL CG1 C 22.29 0.05 1 493 57 57 VAL CG2 C 24.30 0.05 1 494 57 57 VAL N N 118.65 0.05 1 495 58 58 SER H H 7.82 0.02 1 496 58 58 SER HA H 4.24 0.02 1 497 58 58 SER HB2 H 3.97 0.02 1 498 58 58 SER HB3 H 3.97 0.02 1 499 58 58 SER C C 178.60 0.05 1 500 58 58 SER CA C 61.91 0.05 1 501 58 58 SER CB C 62.94 0.05 1 502 58 58 SER N N 111.73 0.05 1 503 59 59 SER H H 8.18 0.02 1 504 59 59 SER HA H 4.20 0.02 1 505 59 59 SER HB2 H 3.98 0.02 1 506 59 59 SER HB3 H 3.98 0.02 1 507 59 59 SER C C 177.05 0.05 1 508 59 59 SER CA C 61.65 0.05 1 509 59 59 SER CB C 63.25 0.05 1 510 59 59 SER N N 116.82 0.05 1 511 60 60 LEU H H 8.48 0.02 1 512 60 60 LEU HA H 3.89 0.02 1 513 60 60 LEU HB2 H 2.00 0.02 1 514 60 60 LEU HB3 H 0.94 0.02 1 515 60 60 LEU HD1 H 0.64 0.02 1 516 60 60 LEU HD2 H 0.68 0.02 1 517 60 60 LEU HG H 1.99 0.02 1 518 60 60 LEU C C 179.05 0.05 1 519 60 60 LEU CA C 57.96 0.05 1 520 60 60 LEU CB C 42.60 0.05 1 521 60 60 LEU CD1 C 25.48 0.05 1 522 60 60 LEU CD2 C 23.10 0.05 1 523 60 60 LEU CG C 26.75 0.05 1 524 60 60 LEU N N 122.01 0.05 1 525 61 61 VAL H H 8.59 0.02 1 526 61 61 VAL HA H 3.68 0.02 1 527 61 61 VAL HB H 2.18 0.02 1 528 61 61 VAL HG1 H 0.93 0.02 2 529 61 61 VAL HG2 H 1.00 0.02 2 530 61 61 VAL C C 178.63 0.05 1 531 61 61 VAL CA C 66.08 0.05 1 532 61 61 VAL CB C 31.69 0.05 1 533 61 61 VAL CG1 C 21.70 0.05 1 534 61 61 VAL CG2 C 23.15 0.05 1 535 61 61 VAL N N 116.11 0.05 1 536 62 62 SER H H 7.82 0.02 1 537 62 62 SER HA H 4.22 0.02 1 538 62 62 SER HB2 H 3.99 0.02 1 539 62 62 SER HB3 H 3.99 0.02 1 540 62 62 SER C C 176.43 0.05 1 541 62 62 SER CA C 61.62 0.05 1 542 62 62 SER CB C 63.11 0.05 1 543 62 62 SER N N 114.20 0.05 1 544 63 63 SER H H 7.55 0.02 1 545 63 63 SER HA H 4.60 0.02 1 546 63 63 SER HB2 H 3.70 0.02 1 547 63 63 SER HB3 H 3.88 0.02 1 548 63 63 SER C C 173.81 0.05 1 549 63 63 SER CA C 59.82 0.05 1 550 63 63 SER CB C 64.65 0.05 1 551 63 63 SER N N 113.35 0.05 1 552 64 64 GLY H H 7.63 0.02 1 553 64 64 GLY HA2 H 3.86 0.02 1 554 64 64 GLY HA3 H 4.35 0.02 1 555 64 64 GLY CA C 43.41 0.05 1 556 64 64 GLY N N 112.82 0.05 1 557 65 65 PRO HA H 4.19 0.02 1 558 65 65 PRO HB2 H 1.78 0.02 1 559 65 65 PRO HB3 H 1.87 0.02 1 560 65 65 PRO HD2 H 3.82 0.02 1 561 65 65 PRO HD3 H 3.75 0.02 1 562 65 65 PRO HG2 H 1.83 0.02 2 563 65 65 PRO HG3 H 1.67 0.02 2 564 65 65 PRO CA C 64.34 0.05 1 565 65 65 PRO CB C 32.66 0.05 1 566 65 65 PRO CD C 50.75 0.05 1 567 65 65 PRO CG C 27.85 0.05 1 568 66 66 THR H H 7.19 0.02 1 569 66 66 THR HA H 4.19 0.02 1 570 66 66 THR HB H 4.53 0.02 1 571 66 66 THR HG2 H 0.87 0.02 1 572 66 66 THR CA C 59.97 0.05 1 573 66 66 THR CB C 68.39 0.05 1 574 66 66 THR CG2 C 21.90 0.05 1 575 66 66 THR N N 120.40 0.05 1 576 67 67 ASN H H 7.45 0.02 1 577 67 67 ASN HA H 4.75 0.02 1 578 67 67 ASN HB2 H 2.96 0.02 1 579 67 67 ASN HB3 H 2.79 0.02 1 580 67 67 ASN HD21 H 7.80 0.02 1 581 67 67 ASN HD22 H 7.04 0.02 1 582 67 67 ASN C C 174.99 0.05 1 583 67 67 ASN CA C 52.68 0.05 1 584 67 67 ASN CB C 40.52 0.05 1 585 67 67 ASN CG C 176.90 0.05 1 586 67 67 ASN N N 120.30 0.05 1 587 67 67 ASN ND2 N 114.60 0.05 1 588 68 68 GLN H H 8.90 0.02 1 589 68 68 GLN HA H 3.89 0.02 1 590 68 68 GLN HB2 H 2.17 0.02 1 591 68 68 GLN HB3 H 1.93 0.02 1 592 68 68 GLN HE21 H 7.36 0.02 1 593 68 68 GLN HE22 H 6.88 0.02 1 594 68 68 GLN HG2 H 2.19 0.02 1 595 68 68 GLN HG3 H 2.37 0.02 1 596 68 68 GLN C C 177.69 0.05 1 597 68 68 GLN CA C 59.76 0.05 1 598 68 68 GLN CB C 29.10 0.05 1 599 68 68 GLN CD C 179.60 0.05 1 600 68 68 GLN CG C 33.34 0.05 1 601 68 68 GLN N N 126.83 0.05 1 602 68 68 GLN NE2 N 111.20 0.05 1 603 69 69 ALA H H 8.27 0.02 1 604 69 69 ALA HA H 4.06 0.02 1 605 69 69 ALA HB H 1.41 0.02 1 606 69 69 ALA C C 179.95 0.05 1 607 69 69 ALA CA C 55.17 0.05 1 608 69 69 ALA CB C 17.82 0.05 1 609 69 69 ALA N N 121.45 0.05 1 610 70 70 ALA H H 7.72 0.02 1 611 70 70 ALA HA H 4.11 0.02 1 612 70 70 ALA HB H 1.47 0.02 1 613 70 70 ALA C C 181.70 0.05 1 614 70 70 ALA CA C 54.80 0.05 1 615 70 70 ALA CB C 19.94 0.05 1 616 70 70 ALA N N 120.51 0.05 1 617 71 71 LEU H H 8.29 0.02 1 618 71 71 LEU HA H 3.86 0.02 1 619 71 71 LEU HB2 H 1.71 0.02 1 620 71 71 LEU HB3 H 1.54 0.02 1 621 71 71 LEU HD1 H 0.72 0.02 2 622 71 71 LEU HD2 H 0.74 0.02 2 623 71 71 LEU HG H 1.55 0.02 1 624 71 71 LEU C C 178.87 0.05 1 625 71 71 LEU CA C 58.69 0.05 1 626 71 71 LEU CB C 41.38 0.05 1 627 71 71 LEU CD1 C 23.85 0.05 2 628 71 71 LEU CD2 C 24.13 0.05 2 629 71 71 LEU CG C 27.35 0.05 1 630 71 71 LEU N N 121.45 0.05 1 631 72 72 SER H H 8.68 0.02 1 632 72 72 SER HA H 3.88 0.02 1 633 72 72 SER HB2 H 3.92 0.02 1 634 72 72 SER HB3 H 3.92 0.02 1 635 72 72 SER HG H 5.21 0.02 1 636 72 72 SER C C 176.52 0.05 1 637 72 72 SER CA C 62.75 0.05 1 638 72 72 SER CB C 63.20 0.05 1 639 72 72 SER N N 114.26 0.05 1 640 73 73 ASN H H 8.35 0.02 1 641 73 73 ASN HA H 4.39 0.02 1 642 73 73 ASN HB2 H 2.89 0.02 1 643 73 73 ASN HB3 H 2.77 0.02 1 644 73 73 ASN HD21 H 7.58 0.02 1 645 73 73 ASN HD22 H 6.91 0.02 1 646 73 73 ASN C C 178.23 0.05 1 647 73 73 ASN CA C 56.34 0.05 1 648 73 73 ASN CB C 38.45 0.05 1 649 73 73 ASN CG C 176.30 0.05 1 650 73 73 ASN N N 118.60 0.05 1 651 73 73 ASN ND2 N 112.38 0.05 1 652 74 74 THR H H 8.16 0.02 1 653 74 74 THR HA H 3.98 0.02 1 654 74 74 THR HB H 4.19 0.02 1 655 74 74 THR HG1 H 5.04 0.02 1 656 74 74 THR HG2 H 1.14 0.02 1 657 74 74 THR C C 175.60 0.05 1 658 74 74 THR CA C 67.70 0.05 1 659 74 74 THR CB C 68.40 0.05 1 660 74 74 THR CG2 C 21.46 0.05 1 661 74 74 THR N N 117.75 0.05 1 662 75 75 ILE H H 8.50 0.02 1 663 75 75 ILE HA H 3.35 0.02 1 664 75 75 ILE HB H 1.78 0.02 1 665 75 75 ILE HD1 H 0.62 0.02 1 666 75 75 ILE HG12 H 1.82 0.02 1 667 75 75 ILE HG13 H 0.75 0.02 1 668 75 75 ILE HG2 H 0.66 0.02 1 669 75 75 ILE C C 176.93 0.05 1 670 75 75 ILE CA C 66.63 0.05 1 671 75 75 ILE CB C 37.77 0.05 1 672 75 75 ILE CD1 C 13.00 0.05 1 673 75 75 ILE CG1 C 30.36 0.05 1 674 75 75 ILE CG2 C 17.04 0.05 1 675 75 75 ILE N N 120.64 0.05 1 676 76 76 SER H H 8.27 0.02 1 677 76 76 SER HA H 3.88 0.02 1 678 76 76 SER HB2 H 3.88 0.02 1 679 76 76 SER HB3 H 3.88 0.02 1 680 76 76 SER C C 177.35 0.05 1 681 76 76 SER CA C 62.01 0.05 1 682 76 76 SER CB C 62.92 0.05 1 683 76 76 SER N N 112.36 0.05 1 684 77 77 SER H H 7.99 0.02 1 685 77 77 SER HA H 4.22 0.02 1 686 77 77 SER HB2 H 3.97 0.02 1 687 77 77 SER HB3 H 3.97 0.02 1 688 77 77 SER C C 177.28 0.05 1 689 77 77 SER CA C 61.38 0.05 1 690 77 77 SER CB C 63.11 0.05 1 691 77 77 SER N N 115.62 0.05 1 692 78 78 VAL H H 8.48 0.02 1 693 78 78 VAL HA H 3.59 0.02 1 694 78 78 VAL HB H 1.92 0.02 1 695 78 78 VAL HG1 H 1.05 0.02 1 696 78 78 VAL HG2 H 0.95 0.02 1 697 78 78 VAL C C 178.18 0.05 1 698 78 78 VAL CA C 67.92 0.05 1 699 78 78 VAL CB C 31.91 0.05 1 700 78 78 VAL CG1 C 23.64 0.05 1 701 78 78 VAL CG2 C 23.43 0.05 1 702 78 78 VAL N N 121.29 0.05 1 703 79 79 VAL H H 8.52 0.02 1 704 79 79 VAL HA H 3.26 0.02 1 705 79 79 VAL HB H 2.09 0.02 1 706 79 79 VAL HG1 H 0.76 0.02 1 707 79 79 VAL HG2 H 0.82 0.02 1 708 79 79 VAL CA C 67.80 0.05 1 709 79 79 VAL CB C 31.33 0.05 1 710 79 79 VAL CG1 C 21.00 0.05 1 711 79 79 VAL CG2 C 24.41 0.05 1 712 79 79 VAL N N 118.80 0.05 1 713 80 80 SER H H 8.05 0.02 1 714 80 80 SER HA H 4.11 0.02 1 715 80 80 SER HB2 H 4.04 0.02 1 716 80 80 SER HB3 H 4.04 0.02 1 717 80 80 SER C C 177.39 0.05 1 718 80 80 SER CA C 62.11 0.05 1 719 80 80 SER CB C 62.81 0.05 1 720 80 80 SER N N 114.10 0.05 1 721 81 81 GLN H H 8.08 0.02 1 722 81 81 GLN HA H 4.15 0.02 1 723 81 81 GLN HB2 H 2.04 0.02 1 724 81 81 GLN HB3 H 2.16 0.02 1 725 81 81 GLN HE21 H 6.99 0.02 1 726 81 81 GLN HE22 H 6.75 0.02 1 727 81 81 GLN HG2 H 2.72 0.02 1 728 81 81 GLN HG3 H 2.31 0.02 1 729 81 81 GLN C C 179.85 0.05 1 730 81 81 GLN CA C 59.05 0.05 1 731 81 81 GLN CB C 30.70 0.05 1 732 81 81 GLN CD C 180.30 0.05 1 733 81 81 GLN CG C 35.14 0.05 1 734 81 81 GLN N N 120.47 0.05 1 735 81 81 GLN NE2 N 110.53 0.05 1 736 82 82 VAL H H 9.11 0.02 1 737 82 82 VAL HA H 3.23 0.02 1 738 82 82 VAL HB H 2.07 0.02 1 739 82 82 VAL HG1 H 0.83 0.02 1 740 82 82 VAL HG2 H 0.90 0.02 1 741 82 82 VAL C C 178.88 0.05 1 742 82 82 VAL CA C 67.40 0.05 1 743 82 82 VAL CB C 31.27 0.05 1 744 82 82 VAL CG1 C 22.55 0.05 1 745 82 82 VAL CG2 C 23.47 0.05 1 746 82 82 VAL N N 122.55 0.05 1 747 83 83 SER H H 8.35 0.02 1 748 83 83 SER HA H 4.00 0.02 1 749 83 83 SER HB2 H 3.98 0.02 1 750 83 83 SER HB3 H 3.98 0.02 1 751 83 83 SER C C 177.02 0.05 1 752 83 83 SER CA C 61.50 0.05 1 753 83 83 SER CB C 62.94 0.05 1 754 83 83 SER N N 113.73 0.05 1 755 84 84 ALA H H 7.87 0.02 1 756 84 84 ALA HA H 4.09 0.02 1 757 84 84 ALA HB H 1.47 0.02 1 758 84 84 ALA C C 179.61 0.05 1 759 84 84 ALA CA C 54.54 0.05 1 760 84 84 ALA CB C 18.56 0.05 1 761 84 84 ALA N N 120.63 0.05 1 762 85 85 SER H H 7.49 0.02 1 763 85 85 SER HA H 4.41 0.02 1 764 85 85 SER HB2 H 3.99 0.02 1 765 85 85 SER HB3 H 3.90 0.02 1 766 85 85 SER HG H 4.71 0.02 1 767 85 85 SER C C 173.95 0.05 1 768 85 85 SER CA C 59.21 0.05 1 769 85 85 SER CB C 64.40 0.05 1 770 85 85 SER N N 108.57 0.05 1 771 86 86 ASN H H 7.42 0.02 1 772 86 86 ASN HA H 5.13 0.02 1 773 86 86 ASN HB2 H 2.69 0.02 1 774 86 86 ASN HB3 H 2.45 0.02 1 775 86 86 ASN HD21 H 7.85 0.02 1 776 86 86 ASN HD22 H 6.88 0.02 1 777 86 86 ASN C C 174.00 0.05 1 778 86 86 ASN CA C 51.84 0.05 1 779 86 86 ASN CB C 40.43 0.05 1 780 86 86 ASN CG C 178.80 0.05 1 781 86 86 ASN N N 118.65 0.05 1 782 86 86 ASN ND2 N 114.17 0.05 1 783 87 87 PRO HA H 4.51 0.02 1 784 87 87 PRO HB2 H 1.93 0.02 1 785 87 87 PRO HB3 H 2.28 0.02 1 786 87 87 PRO HD2 H 3.62 0.02 1 787 87 87 PRO HD3 H 3.39 0.02 1 788 87 87 PRO HG2 H 1.98 0.02 1 789 87 87 PRO HG3 H 1.98 0.02 1 790 87 87 PRO CA C 64.30 0.05 1 791 87 87 PRO CB C 31.84 0.05 1 792 87 87 PRO CD C 50.34 0.05 1 793 87 87 PRO CG C 27.35 0.05 1 794 88 88 GLY H H 8.58 0.02 1 795 88 88 GLY HA2 H 3.90 0.02 2 796 88 88 GLY HA3 H 3.82 0.02 2 797 88 88 GLY C C 174.74 0.05 1 798 88 88 GLY CA C 45.17 0.05 1 799 88 88 GLY N N 108.21 0.05 1 800 89 89 LEU H H 7.19 0.02 1 801 89 89 LEU HA H 4.43 0.02 1 802 89 89 LEU HB2 H 1.67 0.02 1 803 89 89 LEU HB3 H 1.54 0.02 1 804 89 89 LEU HG H 1.68 0.02 1 805 89 89 LEU C C 177.52 0.05 1 806 89 89 LEU CA C 54.48 0.05 1 807 89 89 LEU CB C 43.16 0.05 1 808 89 89 LEU CD1 C 22.40 0.05 1 809 89 89 LEU CD2 C 25.00 0.05 1 810 89 89 LEU CG C 26.57 0.05 1 811 89 89 LEU N N 120.38 0.05 1 812 90 90 SER H H 8.98 0.02 1 813 90 90 SER HA H 4.39 0.02 1 814 90 90 SER HB2 H 4.09 0.02 1 815 90 90 SER HB3 H 4.24 0.02 1 816 90 90 SER HG H 4.70 0.02 1 817 90 90 SER C C 174.48 0.05 1 818 90 90 SER CA C 58.17 0.05 1 819 90 90 SER CB C 65.10 0.05 1 820 90 90 SER N N 119.13 0.05 1 821 91 91 GLY H H 8.75 0.02 1 822 91 91 GLY HA2 H 3.66 0.02 2 823 91 91 GLY HA3 H 3.64 0.02 2 824 91 91 GLY CA C 47.52 0.05 1 825 91 91 GLY N N 107.55 0.05 1 826 92 92 CYS H H 8.62 0.02 1 827 92 92 CYS HA H 4.01 0.02 1 828 92 92 CYS HB2 H 3.29 0.02 1 829 92 92 CYS HB3 H 3.06 0.02 1 830 92 92 CYS CA C 61.44 0.05 1 831 92 92 CYS CB C 44.53 0.05 1 832 92 92 CYS N N 120.69 0.05 1 833 93 93 ASP H H 7.72 0.02 1 834 93 93 ASP HA H 4.13 0.02 1 835 93 93 ASP HB2 H 2.83 0.02 1 836 93 93 ASP HB3 H 2.43 0.02 1 837 93 93 ASP C C 179.07 0.05 1 838 93 93 ASP CA C 58.26 0.05 1 839 93 93 ASP CB C 41.96 0.05 1 840 93 93 ASP N N 120.10 0.05 1 841 94 94 VAL H H 8.26 0.02 1 842 94 94 VAL HA H 3.33 0.02 1 843 94 94 VAL HB H 2.02 0.02 1 844 94 94 VAL HG1 H 0.85 0.02 1 845 94 94 VAL HG2 H 0.91 0.02 1 846 94 94 VAL C C 177.02 0.05 1 847 94 94 VAL CA C 66.41 0.05 1 848 94 94 VAL CB C 31.70 0.05 1 849 94 94 VAL CG1 C 22.49 0.05 1 850 94 94 VAL CG2 C 24.13 0.05 1 851 94 94 VAL N N 118.47 0.05 1 852 95 95 LEU H H 7.58 0.02 1 853 95 95 LEU HA H 3.98 0.02 1 854 95 95 LEU HB2 H 1.54 0.02 1 855 95 95 LEU HB3 H 1.80 0.02 1 856 95 95 LEU HD1 H 0.81 0.02 1 857 95 95 LEU HD2 H 0.79 0.02 1 858 95 95 LEU HG H 1.83 0.02 1 859 95 95 LEU C C 178.37 0.05 1 860 95 95 LEU CA C 57.66 0.05 1 861 95 95 LEU CB C 42.16 0.05 1 862 95 95 LEU CD1 C 23.39 0.05 1 863 95 95 LEU CD2 C 26.64 0.05 1 864 95 95 LEU CG C 26.80 0.05 1 865 95 95 LEU N N 119.38 0.05 1 866 96 96 VAL H H 8.52 0.02 1 867 96 96 VAL HA H 3.21 0.02 1 868 96 96 VAL HB H 2.04 0.02 1 869 96 96 VAL HG1 H 0.66 0.02 1 870 96 96 VAL HG2 H 0.98 0.02 1 871 96 96 VAL C C 177.10 0.05 1 872 96 96 VAL CA C 67.73 0.05 1 873 96 96 VAL CB C 31.65 0.05 1 874 96 96 VAL CG1 C 21.40 0.05 1 875 96 96 VAL CG2 C 25.47 0.05 1 876 96 96 VAL N N 118.35 0.05 1 877 97 97 GLN H H 7.78 0.02 1 878 97 97 GLN HA H 3.59 0.02 1 879 97 97 GLN HB2 H 1.99 0.02 1 880 97 97 GLN HB3 H 2.07 0.02 1 881 97 97 GLN HE21 H 8.92 0.02 1 882 97 97 GLN HE22 H 5.94 0.02 1 883 97 97 GLN HG2 H 2.28 0.02 2 884 97 97 GLN HG3 H 2.08 0.02 2 885 97 97 GLN C C 177.50 0.05 1 886 97 97 GLN CA C 59.62 0.05 1 887 97 97 GLN CB C 27.68 0.05 1 888 97 97 GLN CD C 179.88 0.05 1 889 97 97 GLN CG C 32.70 0.05 1 890 97 97 GLN N N 117.66 0.05 1 891 97 97 GLN NE2 N 110.47 0.05 1 892 98 98 ALA H H 8.78 0.02 1 893 98 98 ALA HA H 3.88 0.02 1 894 98 98 ALA HB H 1.29 0.02 1 895 98 98 ALA C C 179.88 0.05 1 896 98 98 ALA CA C 54.78 0.05 1 897 98 98 ALA CB C 20.10 0.05 1 898 98 98 ALA N N 118.47 0.05 1 899 99 99 LEU H H 8.66 0.02 1 900 99 99 LEU HA H 3.95 0.02 1 901 99 99 LEU HB2 H 2.02 0.02 1 902 99 99 LEU HB3 H 1.05 0.02 1 903 99 99 LEU HD1 H 0.79 0.02 1 904 99 99 LEU HD2 H 0.63 0.02 1 905 99 99 LEU HG H 1.94 0.02 1 906 99 99 LEU C C 179.24 0.05 1 907 99 99 LEU CA C 57.76 0.05 1 908 99 99 LEU CB C 42.03 0.05 1 909 99 99 LEU CD1 C 27.66 0.05 1 910 99 99 LEU CD2 C 21.70 0.05 1 911 99 99 LEU CG C 27.05 0.05 1 912 99 99 LEU N N 115.42 0.05 1 913 100 100 LEU H H 8.32 0.02 1 914 100 100 LEU HA H 3.92 0.02 1 915 100 100 LEU HB2 H 1.33 0.02 1 916 100 100 LEU HB3 H 2.11 0.65 1 917 100 100 LEU HD1 H 0.65 0.65 1 918 100 100 LEU HD2 H 0.68 0.68 1 919 100 100 LEU HG H 1.90 0.68 1 920 100 100 LEU C C 180.28 0.05 1 921 100 100 LEU CA C 58.18 0.05 1 922 100 100 LEU CB C 41.98 0.05 1 923 100 100 LEU CD1 C 24.10 0.05 1 924 100 100 LEU CD2 C 26.73 0.05 1 925 100 100 LEU CG C 26.62 0.05 1 926 100 100 LEU N N 119.94 0.05 1 927 101 101 GLU H H 8.27 0.02 1 928 101 101 GLU HA H 3.75 0.02 1 929 101 101 GLU HB2 H 2.09 0.02 1 930 101 101 GLU HB3 H 1.89 0.02 1 931 101 101 GLU HG2 H 2.45 0.02 1 932 101 101 GLU HG3 H 2.45 0.02 1 933 101 101 GLU C C 178.81 0.05 1 934 101 101 GLU CA C 61.07 0.05 1 935 101 101 GLU CB C 28.52 0.05 1 936 101 101 GLU CG C 38.37 0.05 1 937 101 101 GLU N N 124.79 0.05 1 938 102 102 VAL H H 8.41 0.02 1 939 102 102 VAL HA H 3.46 0.02 1 940 102 102 VAL HB H 2.21 0.02 1 941 102 102 VAL HG1 H 0.77 0.02 1 942 102 102 VAL HG2 H 0.92 0.02 1 943 102 102 VAL C C 178.22 0.05 1 944 102 102 VAL CA C 67.80 0.05 1 945 102 102 VAL CB C 31.06 0.05 1 946 102 102 VAL CG1 C 20.95 0.05 1 947 102 102 VAL CG2 C 23.44 0.05 1 948 102 102 VAL N N 120.91 0.05 1 949 103 103 VAL H H 9.01 0.02 1 950 103 103 VAL HA H 3.29 0.02 1 951 103 103 VAL HB H 2.29 0.02 1 952 103 103 VAL HG1 H 0.72 0.02 1 953 103 103 VAL HG2 H 0.93 0.02 1 954 103 103 VAL C C 177.29 0.05 1 955 103 103 VAL CA C 67.95 0.05 1 956 103 103 VAL CB C 31.31 0.05 1 957 103 103 VAL CG1 C 21.47 0.05 1 958 103 103 VAL CG2 C 25.13 0.05 1 959 103 103 VAL N N 120.77 0.05 1 960 104 104 SER H H 8.10 0.02 1 961 104 104 SER HA H 4.32 0.02 1 962 104 104 SER HB2 H 3.74 0.02 1 963 104 104 SER HB3 H 3.91 0.02 1 964 104 104 SER C C 175.88 0.05 1 965 104 104 SER CA C 63.29 0.05 1 966 104 104 SER CB C 63.39 0.05 1 967 104 104 SER N N 114.72 0.05 1 968 105 105 ALA H H 8.11 0.02 1 969 105 105 ALA HA H 3.77 0.02 1 970 105 105 ALA HB H 1.38 0.02 1 971 105 105 ALA C C 178.71 0.05 1 972 105 105 ALA CA C 54.93 0.05 1 973 105 105 ALA CB C 18.55 0.05 1 974 105 105 ALA N N 125.07 0.05 1 975 106 106 LEU H H 8.33 0.02 1 976 106 106 LEU HA H 3.77 0.02 1 977 106 106 LEU HB2 H 2.05 0.02 1 978 106 106 LEU HB3 H 1.01 0.02 1 979 106 106 LEU HD1 H 0.78 0.02 1 980 106 106 LEU HD2 H 0.59 0.02 1 981 106 106 LEU HG H 1.84 0.02 1 982 106 106 LEU C C 179.30 0.05 1 983 106 106 LEU CA C 58.30 0.05 1 984 106 106 LEU CB C 42.20 0.05 1 985 106 106 LEU CD1 C 28.53 0.05 1 986 106 106 LEU CD2 C 23.02 0.05 1 987 106 106 LEU CG C 26.89 0.05 1 988 106 106 LEU N N 117.73 0.05 1 989 107 107 VAL H H 8.78 0.02 1 990 107 107 VAL HA H 3.25 0.02 1 991 107 107 VAL HB H 1.86 0.02 1 992 107 107 VAL HG1 H 0.58 0.02 1 993 107 107 VAL HG2 H 0.85 0.02 1 994 107 107 VAL C C 176.87 0.05 1 995 107 107 VAL CA C 67.05 0.05 1 996 107 107 VAL CB C 31.59 0.05 1 997 107 107 VAL CG1 C 22.18 0.05 1 998 107 107 VAL CG2 C 23.90 0.05 1 999 107 107 VAL N N 118.99 0.05 1 1000 108 108 SER H H 7.55 0.02 1 1001 108 108 SER HA H 3.37 0.02 1 1002 108 108 SER HB2 H 3.92 0.02 1 1003 108 108 SER HB3 H 3.63 0.02 1 1004 108 108 SER HG H 4.43 0.02 1 1005 108 108 SER C C 177.10 0.05 1 1006 108 108 SER CA C 61.70 0.05 1 1007 108 108 SER CB C 62.88 0.05 1 1008 108 108 SER N N 114.80 0.05 1 1009 109 109 ILE H H 7.68 0.02 1 1010 109 109 ILE HA H 3.35 0.02 1 1011 109 109 ILE HB H 1.72 0.02 1 1012 109 109 ILE HD1 H 0.77 0.02 1 1013 109 109 ILE HG12 H 0.55 0.02 1 1014 109 109 ILE HG13 H 2.00 0.02 1 1015 109 109 ILE HG2 H 0.67 0.02 1 1016 109 109 ILE C C 180.44 0.05 1 1017 109 109 ILE CA C 65.66 0.05 1 1018 109 109 ILE CB C 38.32 0.05 1 1019 109 109 ILE CD1 C 14.99 0.05 1 1020 109 109 ILE CG1 C 29.70 0.05 1 1021 109 109 ILE CG2 C 19.07 0.05 1 1022 109 109 ILE N N 120.30 0.05 1 1023 110 110 LEU H H 8.40 0.02 1 1024 110 110 LEU HA H 3.75 0.02 1 1025 110 110 LEU HB2 H 1.73 0.02 1 1026 110 110 LEU HB3 H 1.16 0.02 1 1027 110 110 LEU HD1 H 0.65 0.02 1 1028 110 110 LEU HD2 H 0.60 0.02 1 1029 110 110 LEU HG H 1.42 0.02 1 1030 110 110 LEU C C 179.59 0.05 1 1031 110 110 LEU CA C 58.26 0.05 1 1032 110 110 LEU CB C 41.65 0.05 1 1033 110 110 LEU CD1 C 26.26 0.05 1 1034 110 110 LEU CD2 C 25.00 0.05 1 1035 110 110 LEU CG C 27.56 0.05 1 1036 110 110 LEU N N 123.94 0.05 1 1037 111 111 GLY H H 8.34 0.02 1 1038 111 111 GLY HA2 H 3.91 0.02 1 1039 111 111 GLY HA3 H 3.76 0.02 1 1040 111 111 GLY C C 174.70 0.05 1 1041 111 111 GLY CA C 46.69 0.05 1 1042 111 111 GLY N N 107.63 0.05 1 1043 112 112 SER H H 7.36 0.02 1 1044 112 112 SER HA H 4.82 0.02 1 1045 112 112 SER HB2 H 4.13 0.02 1 1046 112 112 SER HB3 H 3.58 0.02 1 1047 112 112 SER HG H 4.19 0.02 1 1048 112 112 SER C C 173.65 0.05 1 1049 112 112 SER CA C 57.96 0.05 1 1050 112 112 SER CB C 64.99 0.05 1 1051 112 112 SER N N 115.63 0.05 1 1052 113 113 SER H H 7.43 0.02 1 1053 113 113 SER HA H 5.08 0.02 1 1054 113 113 SER HB2 H 3.45 0.02 1 1055 113 113 SER HB3 H 3.62 0.02 1 1056 113 113 SER HG H 4.20 0.02 1 1057 113 113 SER C C 172.36 0.05 1 1058 113 113 SER CA C 58.78 0.05 1 1059 113 113 SER CB C 65.23 0.05 1 1060 113 113 SER N N 115.93 0.05 1 1061 114 114 SER H H 8.49 0.02 1 1062 114 114 SER HA H 4.75 0.02 1 1063 114 114 SER HB2 H 3.70 0.02 1 1064 114 114 SER HB3 H 3.79 0.02 1 1065 114 114 SER C C 174.57 0.05 1 1066 114 114 SER CA C 56.42 0.05 1 1067 114 114 SER CB C 63.81 0.05 1 1068 114 114 SER N N 116.72 0.05 1 1069 115 115 ILE H H 8.80 0.02 1 1070 115 115 ILE HA H 4.04 0.02 1 1071 115 115 ILE HB H 1.70 0.02 1 1072 115 115 ILE HD1 H 0.73 0.02 1 1073 115 115 ILE HG12 H 0.99 0.02 1 1074 115 115 ILE HG13 H 1.44 0.02 1 1075 115 115 ILE HG2 H 0.85 0.02 1 1076 115 115 ILE C C 176.90 0.05 1 1077 115 115 ILE CA C 62.51 0.05 1 1078 115 115 ILE CB C 38.32 0.05 1 1079 115 115 ILE CD1 C 13.74 0.05 1 1080 115 115 ILE CG1 C 27.04 0.05 1 1081 115 115 ILE CG2 C 17.36 0.05 1 1082 115 115 ILE N N 129.77 0.05 1 1083 116 116 GLY H H 7.79 0.02 1 1084 116 116 GLY HA2 H 4.42 0.02 1 1085 116 116 GLY HA3 H 3.62 0.02 1 1086 116 116 GLY C C 172.84 0.05 1 1087 116 116 GLY CA C 44.19 0.05 1 1088 116 116 GLY N N 117.70 0.05 1 1089 117 117 GLN H H 8.16 0.02 1 1090 117 117 GLN HA H 4.17 0.02 1 1091 117 117 GLN HB2 H 2.05 0.02 2 1092 117 117 GLN HB3 H 1.92 0.02 2 1093 117 117 GLN HE21 H 7.52 0.02 1 1094 117 117 GLN HE22 H 6.79 0.02 1 1095 117 117 GLN HG2 H 2.30 0.02 1 1096 117 117 GLN HG3 H 2.30 0.02 1 1097 117 117 GLN C C 176.45 0.05 1 1098 117 117 GLN CA C 55.98 0.05 1 1099 117 117 GLN CB C 28.85 0.05 1 1100 117 117 GLN CG C 33.76 0.05 1 1101 117 117 GLN N N 120.21 0.05 1 1102 117 117 GLN NE2 N 111.90 0.05 1 1103 118 118 ILE H H 8.30 0.02 1 1104 118 118 ILE HA H 3.78 0.02 1 1105 118 118 ILE HB H 1.55 0.02 1 1106 118 118 ILE HD1 H 0.57 0.02 1 1107 118 118 ILE HG12 H 1.21 0.02 1 1108 118 118 ILE HG13 H 1.36 0.02 1 1109 118 118 ILE HG2 H 0.04 0.02 1 1110 118 118 ILE C C 175.72 0.05 1 1111 118 118 ILE CA C 59.54 0.05 1 1112 118 118 ILE CB C 37.29 0.05 1 1113 118 118 ILE CD1 C 11.31 0.05 1 1114 118 118 ILE CG1 C 27.25 0.05 1 1115 118 118 ILE CG2 C 16.39 0.05 1 1116 118 118 ILE N N 126.47 0.05 1 1117 119 119 ASN H H 8.09 0.02 1 1118 119 119 ASN HA H 4.88 0.02 1 1119 119 119 ASN HB2 H 2.98 0.02 1 1120 119 119 ASN HB3 H 2.69 0.02 1 1121 119 119 ASN HD21 H 7.64 0.02 1 1122 119 119 ASN HD22 H 6.87 0.02 1 1123 119 119 ASN C C 176.52 0.05 1 1124 119 119 ASN CA C 51.05 0.05 1 1125 119 119 ASN CB C 37.38 0.05 1 1126 119 119 ASN N N 124.20 0.05 1 1127 119 119 ASN ND2 N 111.30 0.05 1 1128 120 120 TYR H H 8.58 0.02 1 1129 120 120 TYR HA H 4.00 0.02 1 1130 120 120 TYR HB2 H 3.12 0.02 1 1131 120 120 TYR HB3 H 2.86 0.02 1 1132 120 120 TYR HD1 H 7.15 0.02 1 1133 120 120 TYR HD2 H 7.15 0.02 1 1134 120 120 TYR HE1 H 6.78 0.02 1 1135 120 120 TYR HE2 H 6.78 0.02 1 1136 120 120 TYR HH H 10.92 0.02 1 1137 120 120 TYR C C 178.49 0.05 1 1138 120 120 TYR CA C 62.41 0.05 1 1139 120 120 TYR CB C 37.59 0.05 1 1140 120 120 TYR CD1 C 133.60 0.05 1 1141 120 120 TYR CD2 C 133.60 0.05 1 1142 120 120 TYR CE1 C 119.10 0.05 1 1143 120 120 TYR CE2 C 119.10 0.05 1 1144 120 120 TYR N N 125.60 0.05 1 1145 121 121 GLY H H 8.57 0.02 1 1146 121 121 GLY HA2 H 4.03 0.02 1 1147 121 121 GLY HA3 H 3.93 0.02 1 1148 121 121 GLY C C 175.22 0.05 1 1149 121 121 GLY CA C 46.31 0.05 1 1150 121 121 GLY N N 108.43 0.05 1 1151 122 122 ALA H H 7.32 0.02 1 1152 122 122 ALA HA H 4.46 0.02 1 1153 122 122 ALA HB H 1.45 0.02 1 1154 122 122 ALA C C 178.10 0.05 1 1155 122 122 ALA CA C 52.66 0.05 1 1156 122 122 ALA CB C 19.17 0.05 1 1157 122 122 ALA N N 121.82 0.05 1 1158 123 123 SER H H 7.73 0.02 1 1159 123 123 SER HA H 4.38 0.02 1 1160 123 123 SER HB2 H 3.87 0.02 1 1161 123 123 SER HB3 H 3.99 0.02 1 1162 123 123 SER HG H 5.43 0.02 1 1163 123 123 SER C C 176.87 0.05 1 1164 123 123 SER CA C 62.44 0.05 1 1165 123 123 SER CB C 63.29 0.05 1 1166 123 123 SER N N 114.41 0.05 1 1167 124 124 ALA H H 8.31 0.02 1 1168 124 124 ALA HA H 4.28 0.02 1 1169 124 124 ALA HB H 1.44 0.02 1 1170 124 124 ALA C C 179.70 0.05 1 1171 124 124 ALA CA C 55.33 0.05 1 1172 124 124 ALA CB C 17.89 0.05 1 1173 124 124 ALA N N 125.47 0.05 1 1174 125 125 GLN H H 7.68 0.02 1 1175 125 125 GLN HA H 4.01 0.02 1 1176 125 125 GLN HB2 H 1.99 0.02 1 1177 125 125 GLN HB3 H 1.89 0.02 1 1178 125 125 GLN HE21 H 7.12 0.02 1 1179 125 125 GLN HE22 H 6.58 0.02 1 1180 125 125 GLN HG2 H 2.07 0.02 1 1181 125 125 GLN HG3 H 2.07 0.02 1 1182 125 125 GLN C C 179.44 0.05 1 1183 125 125 GLN CA C 58.70 0.05 1 1184 125 125 GLN CB C 27.95 0.05 1 1185 125 125 GLN CD C 180.00 0.05 1 1186 125 125 GLN CG C 33.63 0.05 1 1187 125 125 GLN N N 118.63 0.05 1 1188 125 125 GLN NE2 N 110.97 0.05 1 1189 126 126 TYR H H 8.01 0.02 1 1190 126 126 TYR HA H 4.38 0.02 1 1191 126 126 TYR HB2 H 2.92 0.02 2 1192 126 126 TYR HB3 H 2.88 0.02 2 1193 126 126 TYR HD1 H 7.04 0.02 1 1194 126 126 TYR HD2 H 7.04 0.02 1 1195 126 126 TYR HE1 H 6.80 0.02 1 1196 126 126 TYR HE2 H 6.80 0.02 1 1197 126 126 TYR HH H 10.62 0.02 1 1198 126 126 TYR C C 177.49 0.05 1 1199 126 126 TYR CA C 62.35 0.05 1 1200 126 126 TYR CB C 37.71 0.05 1 1201 126 126 TYR CD1 C 133.70 0.05 1 1202 126 126 TYR CD2 C 133.70 0.05 1 1203 126 126 TYR CE1 C 118.70 0.05 1 1204 126 126 TYR CE2 C 118.70 0.05 1 1205 126 126 TYR N N 118.96 0.05 1 1206 127 127 THR H H 8.19 0.02 1 1207 127 127 THR HA H 4.19 0.02 1 1208 127 127 THR HB H 4.23 0.02 1 1209 127 127 THR HG1 H 4.69 0.02 1 1210 127 127 THR HG2 H 1.22 0.02 1 1211 127 127 THR C C 176.55 0.05 1 1212 127 127 THR CA C 66.74 0.05 1 1213 127 127 THR CB C 68.60 0.05 1 1214 127 127 THR CG2 C 22.35 0.05 1 1215 127 127 THR N N 116.82 0.05 1 1216 128 128 GLN H H 7.59 0.02 1 1217 128 128 GLN HA H 3.96 0.02 1 1218 128 128 GLN HB2 H 2.03 0.02 2 1219 128 128 GLN HB3 H 2.01 0.02 2 1220 128 128 GLN HE21 H 7.37 0.02 1 1221 128 128 GLN HE22 H 6.66 0.02 1 1222 128 128 GLN HG2 H 2.43 0.02 2 1223 128 128 GLN HG3 H 2.28 0.02 2 1224 128 128 GLN C C 178.62 0.05 1 1225 128 128 GLN CA C 58.83 0.05 1 1226 128 128 GLN CB C 28.13 0.05 1 1227 128 128 GLN CD C 180.30 0.05 . 1228 128 128 GLN CG C 33.97 0.05 1 1229 128 128 GLN N N 119.44 0.05 1 1230 128 128 GLN NE2 N 110.80 0.05 1 1231 129 129 MET H H 7.92 0.02 1 1232 129 129 MET HA H 4.01 0.02 1 1233 129 129 MET HB2 H 2.27 0.02 1 1234 129 129 MET HB3 H 2.27 0.02 1 1235 129 129 MET HE H 2.03 0.02 1 1236 129 129 MET HG2 H 2.76 0.02 2 1237 129 129 MET HG3 H 2.32 0.02 2 1238 129 129 MET C C 179.41 0.05 1 1239 129 129 MET CA C 59.44 0.05 1 1240 129 129 MET CB C 32.62 0.05 1 1241 129 129 MET CE C 17.61 0.05 1 1242 129 129 MET CG C 31.98 0.05 1 1243 129 129 MET N N 120.41 0.05 1 1244 130 130 VAL H H 8.66 0.02 1 1245 130 130 VAL HA H 3.38 0.02 1 1246 130 130 VAL HB H 2.37 0.02 1 1247 130 130 VAL HG1 H 0.75 0.02 1 1248 130 130 VAL HG2 H 0.95 0.02 1 1249 130 130 VAL C C 178.67 0.05 1 1250 130 130 VAL CA C 67.54 0.05 1 1251 130 130 VAL CB C 30.81 0.05 1 1252 130 130 VAL CG1 C 21.55 0.05 1 1253 130 130 VAL CG2 C 24.12 0.05 1 1254 130 130 VAL N N 123.31 0.05 1 1255 131 131 GLY H H 8.33 0.02 1 1256 131 131 GLY HA2 H 3.49 0.02 1 1257 131 131 GLY HA3 H 3.96 0.02 1 1258 131 131 GLY C C 175.44 0.05 1 1259 131 131 GLY CA C 48.39 0.05 1 1260 131 131 GLY N N 106.93 0.05 1 1261 132 132 GLN H H 8.19 0.02 1 1262 132 132 GLN HA H 3.98 0.02 1 1263 132 132 GLN HB2 H 2.10 0.02 1 1264 132 132 GLN HB3 H 2.00 0.02 1 1265 132 132 GLN HE21 H 7.16 0.02 1 1266 132 132 GLN HE22 H 6.83 0.02 1 1267 132 132 GLN HG2 H 2.35 0.02 1 1268 132 132 GLN HG3 H 2.42 0.02 1 1269 132 132 GLN C C 179.07 0.05 1 1270 132 132 GLN CA C 58.69 0.05 1 1271 132 132 GLN CB C 28.30 0.05 1 1272 132 132 GLN CD C 180.10 0.05 1 1273 132 132 GLN CG C 34.30 0.05 1 1274 132 132 GLN N N 119.59 0.05 1 1275 132 132 GLN NE2 N 111.20 0.05 1 1276 133 133 SER H H 8.66 0.02 1 1277 133 133 SER HA H 4.16 0.02 1 1278 133 133 SER HB2 H 3.63 0.02 1 1279 133 133 SER HB3 H 4.01 0.02 1 1280 133 133 SER C C 176.60 0.05 1 1281 133 133 SER CA C 62.87 0.05 1 1282 133 133 SER CB C 63.00 0.05 1 1283 133 133 SER N N 116.80 0.05 1 1284 134 134 VAL H H 8.08 0.02 1 1285 134 134 VAL HA H 3.61 0.02 1 1286 134 134 VAL HB H 2.03 0.02 1 1287 134 134 VAL HG1 H 0.92 0.02 1 1288 134 134 VAL HG2 H 0.99 0.02 1 1289 134 134 VAL C C 176.10 0.05 1 1290 134 134 VAL CA C 66.19 0.05 1 1291 134 134 VAL CB C 31.41 0.05 1 1292 134 134 VAL CG1 C 21.42 0.05 1 1293 134 134 VAL CG2 C 23.44 0.05 1 1294 134 134 VAL N N 121.63 0.05 1 1295 135 135 ALA H H 7.72 0.02 1 1296 135 135 ALA HA H 3.88 0.02 1 1297 135 135 ALA HB H 1.36 0.02 1 1298 135 135 ALA C C 180.25 0.05 1 1299 135 135 ALA CA C 55.15 0.05 1 1300 135 135 ALA CB C 18.05 0.05 1 1301 135 135 ALA N N 122.03 0.05 1 1302 136 136 GLN H H 8.14 0.02 1 1303 136 136 GLN HA H 4.00 0.02 1 1304 136 136 GLN HB2 H 2.06 0.02 2 1305 136 136 GLN HB3 H 2.02 0.02 2 1306 136 136 GLN HE21 H 7.42 0.02 1 1307 136 136 GLN HE22 H 6.77 0.02 1 1308 136 136 GLN HG2 H 2.43 0.02 2 1309 136 136 GLN HG3 H 2.35 0.02 2 1310 136 136 GLN C C 178.17 0.05 1 1311 136 136 GLN CA C 58.21 0.05 1 1312 136 136 GLN CB C 28.62 0.05 1 1313 136 136 GLN CD C 180.20 0.05 1 1314 136 136 GLN CG C 34.10 0.05 1 1315 136 136 GLN N N 115.56 0.05 1 1316 136 136 GLN NE2 N 111.60 0.05 1 1317 137 137 ALA H H 7.77 0.02 1 1318 137 137 ALA HA H 4.08 0.02 1 1319 137 137 ALA HB H 1.48 0.02 1 1320 137 137 ALA C C 178.62 0.05 1 1321 137 137 ALA CA C 54.47 0.05 1 1322 137 137 ALA CB C 19.87 0.05 1 1323 137 137 ALA N N 119.97 0.05 1 1324 138 138 LEU H H 7.39 0.02 1 1325 138 138 LEU HA H 4.48 0.02 1 1326 138 138 LEU HB2 H 1.60 0.02 1 1327 138 138 LEU HB3 H 1.51 0.02 1 1328 138 138 LEU HD1 H 0.76 0.02 1 1329 138 138 LEU HD2 H 0.74 0.02 1 1330 138 138 LEU HG H 1.65 0.02 1 1331 138 138 LEU C C 176.43 0.05 1 1332 138 138 LEU CA C 53.78 0.05 1 1333 138 138 LEU CB C 42.29 0.05 1 1334 138 138 LEU CD1 C 22.88 0.05 1 1335 138 138 LEU CD2 C 26.11 0.05 1 1336 138 138 LEU CG C 27.13 0.05 1 1337 138 138 LEU N N 114.25 0.05 1 1338 139 139 ALA H H 7.57 0.02 1 1339 139 139 ALA HA H 4.30 0.02 1 1340 139 139 ALA HB H 1.39 0.02 1 1341 139 139 ALA C C 177.11 0.05 1 1342 139 139 ALA CA C 52.90 0.05 1 1343 139 139 ALA CB C 19.53 0.05 1 1344 139 139 ALA N N 122.49 0.05 1 1345 140 140 GLY H H 7.78 0.02 1 1346 140 140 GLY HA2 H 3.70 0.02 1 1347 140 140 GLY HA3 H 3.70 0.02 1 1348 140 140 GLY CA C 46.24 0.05 1 1349 140 140 GLY N N 113.49 0.05 1 stop_ save_