data_18839 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shift assignments of the monomeric canecystatin-1 from Saccharum officinarum ; _BMRB_accession_number 18839 _BMRB_flat_file_name bmr18839.str _Entry_type original _Submission_date 2012-11-14 _Accession_date 2012-11-14 _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 Cavini Italo A. . 2 Kalbitzer Hans R. . 3 Munte Claudia E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 590 "13C chemical shifts" 419 "15N chemical shifts" 116 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-17 update BMRB 'update entry citation' 2012-11-19 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18317 'canecystatin-1 from Saccharum officinarum' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Chemical shift assignments of the canecystatin-1 from Saccharum officinarum.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22696137 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cavini 'Italo Augusto' . . 2 'de Oliveira-Silva' Rodrigo . . 3 'de Almeida Marques' Ivo . . 4 Kalbitzer 'Hans Robert' . . 5 Munte 'Claudia Elisabeth' . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 7 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 163 _Page_last 165 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'monomeric sugarcane canecystatin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'monomeric sugarcane canecystatin' $sugarcane_canecystatin 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_sugarcane_canecystatin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common sugarcane_canecystatin _Molecular_mass . _Mol_thiol_state 'not available' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 109 _Mol_residue_sequence ; GSHMAEADNGRRVGMVGDVR DAPAGHENDLEAIELARFAV AEHNSKTNAMLEFERLVKVR HQVVAGTMHHFTVQVKEAGG GKKLYEAKVWEKVWENFKQL QSFQPVGDA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -2 GLY 2 -1 SER 3 0 HIS 4 1 MET 5 2 ALA 6 3 GLU 7 4 ALA 8 5 ASP 9 6 ASN 10 7 GLY 11 8 ARG 12 9 ARG 13 10 VAL 14 11 GLY 15 12 MET 16 13 VAL 17 14 GLY 18 15 ASP 19 16 VAL 20 17 ARG 21 18 ASP 22 19 ALA 23 20 PRO 24 21 ALA 25 22 GLY 26 23 HIS 27 24 GLU 28 25 ASN 29 26 ASP 30 27 LEU 31 28 GLU 32 29 ALA 33 30 ILE 34 31 GLU 35 32 LEU 36 33 ALA 37 34 ARG 38 35 PHE 39 36 ALA 40 37 VAL 41 38 ALA 42 39 GLU 43 40 HIS 44 41 ASN 45 42 SER 46 43 LYS 47 44 THR 48 45 ASN 49 46 ALA 50 47 MET 51 48 LEU 52 49 GLU 53 50 PHE 54 51 GLU 55 52 ARG 56 53 LEU 57 54 VAL 58 55 LYS 59 56 VAL 60 57 ARG 61 58 HIS 62 59 GLN 63 60 VAL 64 61 VAL 65 62 ALA 66 63 GLY 67 64 THR 68 65 MET 69 66 HIS 70 67 HIS 71 68 PHE 72 69 THR 73 70 VAL 74 71 GLN 75 72 VAL 76 73 LYS 77 74 GLU 78 75 ALA 79 76 GLY 80 77 GLY 81 78 GLY 82 79 LYS 83 80 LYS 84 81 LEU 85 82 TYR 86 83 GLU 87 84 ALA 88 85 LYS 89 86 VAL 90 87 TRP 91 88 GLU 92 89 LYS 93 90 VAL 94 91 TRP 95 92 GLU 96 93 ASN 97 94 PHE 98 95 LYS 99 96 GLN 100 97 LEU 101 98 GLN 102 99 SER 103 100 PHE 104 101 GLN 105 102 PRO 106 103 VAL 107 104 GLY 108 105 ASP 109 106 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-19 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 18317 sugarcane_cystatin 97.25 106 100.00 100.00 4.07e-70 PDB 3UL5 "Saccharum Officinarum Canecystatin-1 In Space Group C2221" 100.00 139 97.25 97.25 5.08e-69 PDB 3UL6 "Saccharum Officinarum Canecystatin-1 In Space Group P6422" 100.00 139 97.25 97.25 5.08e-69 DBJ BAO79365 "cysteine proteinase inhibitor [Saccharum officinarum]" 97.25 109 99.06 99.06 5.99e-69 GB AAM78598 "cystatin, partial [Saccharum officinarum]" 97.25 106 99.06 99.06 7.49e-69 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $sugarcane_canecystatin sugarcane 4547 Eukaryota Viridiplantae Saccharum officinarum 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 $sugarcane_canecystatin 'recombinant technology' . Escherichia coli . pet28a 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 $sugarcane_canecystatin 1 mM [U-15N] D2O 5 % 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'potassium phosphate' 100 mM 'natural abundance' 'sodium azide' 1 mM 'natural abundance' DSS 100 uM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $sugarcane_canecystatin 1 mM '[U-13C; U-15N]' D2O 99.95 % 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' 'sodium azide' 1 mM 'natural abundance' DSS 100 uM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $sugarcane_canecystatin 1 mM 'natural abundance' D2O 5 % 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' 'sodium azide' 1 mM 'natural abundance' DSS 100 uM 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $sugarcane_canecystatin 0.4 mM [U-15N] D2O 5 % 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' 'sodium azide' 1 mM 'natural abundance' DSS 100 uM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_Auremol _Saveframe_category software _Name AUREMOL _Version 2.4.0 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_3 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_3 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_4 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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' 100 . mM pH 7 . pH pressure 1 . atm temperature 303 . 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-1H TOCSY' '2D 1H-1H NOESY' '3D HNCA' '3D HNCO' '3D CBCA(CO)NH' '2D 1H-13C HSQC' '3D HCCH-TOCSY' '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_3 $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'monomeric sugarcane canecystatin' _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 1 4 MET H H 8.41 0.02 1 2 1 4 MET HA H 4.47 0.02 1 3 1 4 MET HB2 H 2.03 0.02 1 4 1 4 MET HB3 H 2.13 0.02 1 5 1 4 MET HG2 H 2.18 0.02 1 6 1 4 MET HG3 H 2.35 0.02 1 7 1 4 MET C C 175.77 0.05 1 8 1 4 MET CA C 55.45 0.05 1 9 1 4 MET CB C 32.95 0.05 1 10 1 4 MET CG C 31.97 0.05 1 11 1 4 MET N N 120.5 0.1 1 12 2 5 ALA H H 8.46 0.02 1 13 2 5 ALA HA H 4.40 0.02 1 14 2 5 ALA HB H 1.46 0.02 1 15 2 5 ALA C C 177.81 0.05 1 16 2 5 ALA CA C 52.75 0.05 1 17 2 5 ALA CB C 19.16 0.05 1 18 2 5 ALA N N 125.5 0.1 1 19 3 6 GLU H H 8.48 0.02 1 20 3 6 GLU HA H 4.33 0.02 1 21 3 6 GLU HB2 H 2.05 0.02 1 22 3 6 GLU HB3 H 2.17 0.02 1 23 3 6 GLU HG2 H 2.39 0.02 2 24 3 6 GLU HG3 H 2.39 0.02 2 25 3 6 GLU C C 176.39 0.05 1 26 3 6 GLU CA C 56.76 0.05 1 27 3 6 GLU CB C 30.39 0.05 1 28 3 6 GLU CG C 36.27 0.05 1 29 3 6 GLU N N 120.2 0.1 1 30 4 7 ALA H H 8.32 0.02 1 31 4 7 ALA HA H 4.38 0.02 1 32 4 7 ALA HB H 1.50 0.02 1 33 4 7 ALA C C 177.45 0.05 1 34 4 7 ALA CA C 52.68 0.05 1 35 4 7 ALA CB C 19.29 0.05 1 36 4 7 ALA N N 124.2 0.1 1 37 5 8 ASP H H 8.32 0.02 1 38 5 8 ASP HA H 4.68 0.02 1 39 5 8 ASP HB2 H 2.75 0.02 1 40 5 8 ASP HB3 H 2.84 0.02 1 41 5 8 ASP C C 176.54 0.05 1 42 5 8 ASP CA C 54.02 0.05 1 43 5 8 ASP CB C 41.30 0.05 1 44 5 8 ASP N N 118.8 0.1 1 45 6 9 ASN H H 8.44 0.02 1 46 6 9 ASN HA H 4.75 0.02 1 47 6 9 ASN HB2 H 2.95 0.02 2 48 6 9 ASN HB3 H 2.95 0.02 2 49 6 9 ASN HD21 H 7.69 0.02 1 50 6 9 ASN HD22 H 6.99 0.02 1 51 6 9 ASN C C 177.07 0.05 1 52 6 9 ASN CA C 55.03 0.05 1 53 6 9 ASN CB C 41.50 0.05 1 54 6 9 ASN N N 119.7 0.1 1 55 6 9 ASN ND2 N 112.6 0.1 1 56 7 10 GLY H H 8.56 0.02 1 57 7 10 GLY HA2 H 4.04 0.02 2 58 7 10 GLY HA3 H 4.04 0.02 2 59 7 10 GLY C C 175.13 0.05 1 60 7 10 GLY CA C 46.18 0.05 1 61 7 10 GLY N N 114.6 0.1 1 62 8 11 ARG H H 8.49 0.02 1 63 8 11 ARG HA H 4.41 0.02 1 64 8 11 ARG HB2 H 1.88 0.02 1 65 8 11 ARG HB3 H 1.95 0.02 1 66 8 11 ARG HG2 H 1.68 0.02 1 67 8 11 ARG HG3 H 1.72 0.02 1 68 8 11 ARG HD2 H 3.28 0.02 2 69 8 11 ARG HD3 H 3.28 0.02 2 70 8 11 ARG C C 177.05 0.05 1 71 8 11 ARG CA C 56.80 0.05 1 72 8 11 ARG CB C 30.55 0.05 1 73 8 11 ARG CG C 27.27 0.05 1 74 8 11 ARG N N 119.8 0.1 1 75 9 12 ARG H H 8.27 0.02 1 76 9 12 ARG HA H 4.47 0.02 1 77 9 12 ARG HB2 H 1.88 0.02 1 78 9 12 ARG HB3 H 1.95 0.02 1 79 9 12 ARG HG2 H 1.69 0.02 1 80 9 12 ARG HG3 H 1.74 0.02 1 81 9 12 ARG HD2 H 3.29 0.02 2 82 9 12 ARG HD3 H 3.29 0.02 2 83 9 12 ARG C C 176.57 0.05 1 84 9 12 ARG CA C 56.41 0.05 1 85 9 12 ARG CB C 30.79 0.05 1 86 9 12 ARG CG C 27.27 0.05 1 87 9 12 ARG N N 122.3 0.1 1 88 10 13 VAL H H 8.03 0.02 1 89 10 13 VAL HA H 4.20 0.02 1 90 10 13 VAL HB H 2.16 0.02 1 91 10 13 VAL HG1 H 1.03 0.02 2 92 10 13 VAL HG2 H 1.03 0.02 2 93 10 13 VAL C C 176.67 0.05 1 94 10 13 VAL CA C 62.74 0.05 1 95 10 13 VAL CB C 32.83 0.05 1 96 10 13 VAL CG1 C 20.94 0.05 2 97 10 13 VAL CG2 C 20.94 0.05 2 98 10 13 VAL N N 120.2 0.1 1 99 11 14 GLY H H 8.57 0.02 1 100 11 14 GLY HA2 H 4.04 0.02 2 101 11 14 GLY HA3 H 4.04 0.02 2 102 11 14 GLY C C 174.11 0.05 1 103 11 14 GLY CA C 45.36 0.05 1 104 11 14 GLY N N 112.4 0.1 1 105 12 15 MET H H 8.27 0.02 1 106 12 15 MET HA H 4.59 0.02 1 107 12 15 MET HB2 H 2.07 0.02 1 108 12 15 MET HB3 H 2.18 0.02 1 109 12 15 MET HG2 H 2.57 0.02 1 110 12 15 MET HG3 H 2.64 0.02 1 111 12 15 MET C C 176.32 0.05 1 112 12 15 MET CA C 55.54 0.05 1 113 12 15 MET CB C 33.24 0.05 1 114 12 15 MET CG C 32.25 0.05 1 115 12 15 MET N N 120.1 0.1 1 116 13 16 VAL H H 8.25 0.02 1 117 13 16 VAL HA H 4.22 0.02 1 118 13 16 VAL HB H 2.17 0.02 1 119 13 16 VAL HG1 H 1.03 0.02 2 120 13 16 VAL HG2 H 1.03 0.02 2 121 13 16 VAL C C 176.56 0.05 1 122 13 16 VAL CA C 62.66 0.05 1 123 13 16 VAL CB C 32.75 0.05 1 124 13 16 VAL CG1 C 20.80 0.05 2 125 13 16 VAL CG2 C 20.80 0.05 2 126 13 16 VAL N N 121.0 0.1 1 127 14 17 GLY H H 8.54 0.02 1 128 14 17 GLY C C 173.69 0.05 1 129 14 17 GLY CA C 45.23 0.05 1 130 14 17 GLY N N 112.5 0.1 1 131 15 18 ASP H H 8.35 0.02 1 132 15 18 ASP HA H 4.73 0.02 1 133 15 18 ASP HB2 H 2.68 0.02 1 134 15 18 ASP HB3 H 2.80 0.02 1 135 15 18 ASP C C 176.47 0.05 1 136 15 18 ASP CA C 54.28 0.05 1 137 15 18 ASP CB C 41.45 0.05 1 138 15 18 ASP N N 120.8 0.1 1 139 16 19 VAL H H 8.30 0.02 1 140 16 19 VAL HA H 4.13 0.02 1 141 16 19 VAL HB H 2.00 0.02 1 142 16 19 VAL HG1 H 0.88 0.02 1 143 16 19 VAL HG2 H 0.82 0.02 1 144 16 19 VAL C C 176.18 0.05 1 145 16 19 VAL CA C 62.67 0.05 1 146 16 19 VAL CB C 32.32 0.05 1 147 16 19 VAL CG1 C 20.78 0.05 1 148 16 19 VAL CG2 C 21.46 0.05 1 149 16 19 VAL N N 121.2 0.1 1 150 17 20 ARG H H 8.60 0.02 1 151 17 20 ARG HA H 4.52 0.02 1 152 17 20 ARG HB2 H 1.85 0.02 1 153 17 20 ARG HB3 H 1.96 0.02 1 154 17 20 ARG HG2 H 1.72 0.02 2 155 17 20 ARG HG3 H 1.72 0.02 2 156 17 20 ARG HD2 H 3.31 0.02 2 157 17 20 ARG HD3 H 3.31 0.02 2 158 17 20 ARG C C 176.03 0.05 1 159 17 20 ARG CA C 55.91 0.05 1 160 17 20 ARG CB C 31.51 0.05 1 161 17 20 ARG CG C 27.01 0.05 1 162 17 20 ARG N N 124.9 0.1 1 163 18 21 ASP H H 8.44 0.02 1 164 18 21 ASP HA H 4.66 0.02 1 165 18 21 ASP HB2 H 2.66 0.02 1 166 18 21 ASP HB3 H 2.83 0.02 1 167 18 21 ASP C C 175.05 0.05 1 168 18 21 ASP CA C 54.29 0.05 1 169 18 21 ASP CB C 41.24 0.05 1 170 18 21 ASP N N 121.4 0.1 1 171 19 22 ALA H H 8.04 0.02 1 172 19 22 ALA HA H 4.60 0.02 1 173 19 22 ALA HB H 1.25 0.02 1 174 19 22 ALA CA C 50.56 0.05 1 175 19 22 ALA CB C 17.93 0.05 1 176 19 22 ALA N N 123.6 0.1 1 177 20 23 PRO HA H 3.84 0.02 1 178 20 23 PRO HB2 H 1.78 0.02 2 179 20 23 PRO HB3 H 1.78 0.02 2 180 20 23 PRO HG2 H 2.07 0.02 1 181 20 23 PRO HG3 H 2.20 0.02 1 182 20 23 PRO HD2 H 3.95 0.02 1 183 20 23 PRO HD3 H 4.00 0.02 1 184 20 23 PRO C C 176.15 0.05 1 185 20 23 PRO CA C 62.85 0.05 1 186 20 23 PRO CB C 34.35 0.05 1 187 20 23 PRO CG C 27.17 0.05 1 188 20 23 PRO CD C 50.75 0.05 1 189 21 24 ALA H H 8.74 0.02 1 190 21 24 ALA HA H 4.45 0.02 1 191 21 24 ALA HB H 1.53 0.02 1 192 21 24 ALA C C 178.62 0.05 1 193 21 24 ALA CA C 52.90 0.05 1 194 21 24 ALA CB C 19.51 0.05 1 195 21 24 ALA N N 125.7 0.1 1 196 22 25 GLY H H 8.76 0.02 1 197 22 25 GLY C C 175.69 0.05 1 198 22 25 GLY CA C 45.51 0.05 1 199 22 25 GLY N N 109.5 0.1 1 200 23 26 HIS H H 8.45 0.02 1 201 23 26 HIS HA H 4.61 0.02 1 202 23 26 HIS HB2 H 3.21 0.02 1 203 23 26 HIS HB3 H 3.33 0.02 1 204 23 26 HIS C C 175.69 0.05 1 205 23 26 HIS CA C 56.59 0.05 1 206 23 26 HIS CB C 30.32 0.05 1 207 23 26 HIS N N 119.6 0.1 1 208 24 27 GLU H H 9.36 0.02 1 209 24 27 GLU HA H 4.19 0.02 1 210 24 27 GLU HB2 H 2.04 0.02 2 211 24 27 GLU HB3 H 2.04 0.02 2 212 24 27 GLU HG2 H 2.33 0.02 1 213 24 27 GLU HG3 H 2.37 0.02 1 214 24 27 GLU C C 175.64 0.05 1 215 24 27 GLU CA C 58.29 0.05 1 216 24 27 GLU CB C 29.29 0.05 1 217 24 27 GLU CG C 36.12 0.05 1 218 24 27 GLU N N 120.0 0.1 1 219 25 28 ASN H H 8.27 0.02 1 220 25 28 ASN HA H 4.96 0.02 1 221 25 28 ASN HB2 H 2.82 0.02 1 222 25 28 ASN HB3 H 3.01 0.02 1 223 25 28 ASN HD21 H 7.68 0.02 1 224 25 28 ASN HD22 H 7.02 0.02 1 225 25 28 ASN C C 175.09 0.05 1 226 25 28 ASN CA C 53.10 0.05 1 227 25 28 ASN CB C 39.47 0.05 1 228 25 28 ASN N N 116.8 0.1 1 229 25 28 ASN ND2 N 113.2 0.1 1 230 26 29 ASP H H 8.02 0.02 1 231 26 29 ASP HA H 4.59 0.02 1 232 26 29 ASP HB2 H 2.74 0.02 1 233 26 29 ASP HB3 H 2.83 0.02 1 234 26 29 ASP C C 176.55 0.05 1 235 26 29 ASP CA C 54.42 0.05 1 236 26 29 ASP CB C 41.36 0.05 1 237 26 29 ASP N N 122.2 0.1 1 238 27 30 LEU H H 8.50 0.02 1 239 27 30 LEU HA H 4.08 0.02 1 240 27 30 LEU HB2 H 1.68 0.02 1 241 27 30 LEU HB3 H 1.86 0.02 1 242 27 30 LEU HG H 1.87 0.02 1 243 27 30 LEU HD1 H 1.06 0.02 1 244 27 30 LEU HD2 H 1.00 0.02 1 245 27 30 LEU C C 179.64 0.05 1 246 27 30 LEU CA C 58.36 0.05 1 247 27 30 LEU CB C 41.52 0.05 1 248 27 30 LEU CG C 27.28 0.05 1 249 27 30 LEU CD1 C 24.86 0.05 1 250 27 30 LEU CD2 C 23.36 0.05 1 251 27 30 LEU N N 124.4 0.1 1 252 28 31 GLU H H 8.58 0.02 1 253 28 31 GLU HA H 4.09 0.02 1 254 28 31 GLU HB2 H 2.10 0.02 1 255 28 31 GLU HB3 H 2.23 0.02 1 256 28 31 GLU HG2 H 2.34 0.02 1 257 28 31 GLU HG3 H 2.43 0.02 1 258 28 31 GLU C C 179.02 0.05 1 259 28 31 GLU CA C 59.48 0.05 1 260 28 31 GLU CB C 29.28 0.05 1 261 28 31 GLU CG C 36.91 0.05 1 262 28 31 GLU N N 118.7 0.1 1 263 29 32 ALA H H 7.77 0.02 1 264 29 32 ALA HA H 3.72 0.02 1 265 29 32 ALA HB H 1.06 0.02 1 266 29 32 ALA C C 179.00 0.05 1 267 29 32 ALA CA C 55.05 0.05 1 268 29 32 ALA CB C 18.78 0.05 1 269 29 32 ALA N N 123.1 0.1 1 270 30 33 ILE H H 8.07 0.02 1 271 30 33 ILE HA H 3.38 0.02 1 272 30 33 ILE HB H 1.89 0.02 1 273 30 33 ILE HG12 H 1.19 0.02 1 274 30 33 ILE HG2 H 0.90 0.02 1 275 30 33 ILE HD1 H 1.02 0.02 1 276 30 33 ILE C C 177.78 0.05 1 277 30 33 ILE CA C 65.95 0.05 1 278 30 33 ILE CB C 38.30 0.05 1 279 30 33 ILE CG1 C 30.37 0.05 1 280 30 33 ILE CG2 C 17.11 0.05 1 281 30 33 ILE N N 118.2 0.1 1 282 31 34 GLU H H 7.99 0.02 1 283 31 34 GLU HA H 3.95 0.02 1 284 31 34 GLU HB2 H 2.06 0.02 1 285 31 34 GLU HB3 H 2.12 0.02 1 286 31 34 GLU HG2 H 2.36 0.02 2 287 31 34 GLU HG3 H 2.36 0.02 2 288 31 34 GLU C C 180.30 0.05 1 289 31 34 GLU CA C 59.30 0.05 1 290 31 34 GLU CB C 29.06 0.05 1 291 31 34 GLU CG C 36.05 0.05 1 292 31 34 GLU N N 118.3 0.1 1 293 32 35 LEU H H 7.83 0.02 1 294 32 35 LEU HA H 4.23 0.02 1 295 32 35 LEU HB2 H 1.50 0.02 1 296 32 35 LEU HB3 H 2.04 0.02 1 297 32 35 LEU HG H 1.76 0.02 1 298 32 35 LEU HD1 H 0.59 0.02 1 299 32 35 LEU HD2 H 0.56 0.02 1 300 32 35 LEU C C 178.23 0.05 1 301 32 35 LEU CA C 57.62 0.05 1 302 32 35 LEU CB C 42.84 0.05 1 303 32 35 LEU CG C 27.01 0.05 1 304 32 35 LEU CD1 C 23.66 0.05 1 305 32 35 LEU CD2 C 24.71 0.05 1 306 32 35 LEU N N 121.8 0.1 1 307 33 36 ALA H H 8.09 0.02 1 308 33 36 ALA HA H 3.71 0.02 1 309 33 36 ALA HB H 1.08 0.02 1 310 33 36 ALA C C 179.19 0.05 1 311 33 36 ALA CA C 55.03 0.05 1 312 33 36 ALA CB C 18.88 0.05 1 313 33 36 ALA N N 124.1 0.1 1 314 34 37 ARG H H 8.35 0.02 1 315 34 37 ARG HA H 3.45 0.02 1 316 34 37 ARG HB2 H 1.64 0.02 2 317 34 37 ARG HB3 H 1.64 0.02 2 318 34 37 ARG HG2 H 0.78 0.02 1 319 34 37 ARG HG3 H 1.09 0.02 1 320 34 37 ARG HD2 H 2.99 0.02 1 321 34 37 ARG HD3 H 3.04 0.02 1 322 34 37 ARG C C 180.00 0.05 1 323 34 37 ARG CA C 60.43 0.05 1 324 34 37 ARG CB C 29.85 0.05 1 325 34 37 ARG CG C 28.18 0.05 1 326 34 37 ARG N N 117.9 0.1 1 327 35 38 PHE H H 8.04 0.02 1 328 35 38 PHE HA H 4.40 0.02 1 329 35 38 PHE HB2 H 3.36 0.02 1 330 35 38 PHE HB3 H 3.57 0.02 1 331 35 38 PHE HD1 H 7.31 0.02 3 332 35 38 PHE HD2 H 7.31 0.02 3 333 35 38 PHE HE1 H 7.15 0.02 3 334 35 38 PHE HE2 H 7.15 0.02 3 335 35 38 PHE C C 175.83 0.05 1 336 35 38 PHE CA C 60.37 0.05 1 337 35 38 PHE CB C 37.56 0.05 1 338 35 38 PHE CE1 C 131.40 0.05 3 339 35 38 PHE CE2 C 131.40 0.05 3 340 35 38 PHE N N 122.5 0.1 1 341 36 39 ALA H H 8.22 0.02 1 342 36 39 ALA HA H 3.67 0.02 1 343 36 39 ALA HB H 1.72 0.02 1 344 36 39 ALA C C 178.04 0.05 1 345 36 39 ALA CA C 55.35 0.05 1 346 36 39 ALA CB C 18.16 0.05 1 347 36 39 ALA N N 122.1 0.1 1 348 37 40 VAL H H 7.66 0.02 1 349 37 40 VAL HA H 3.10 0.02 1 350 37 40 VAL HB H 2.18 0.02 1 351 37 40 VAL HG1 H 1.28 0.02 1 352 37 40 VAL HG2 H 0.89 0.02 1 353 37 40 VAL C C 176.73 0.05 1 354 37 40 VAL CA C 66.46 0.05 1 355 37 40 VAL CB C 31.91 0.05 1 356 37 40 VAL CG1 C 23.79 0.05 1 357 37 40 VAL CG2 C 22.28 0.05 1 358 37 40 VAL N N 115.1 0.1 1 359 38 41 ALA H H 8.03 0.02 1 360 38 41 ALA HA H 3.68 0.02 1 361 38 41 ALA HB H 1.72 0.02 1 362 38 41 ALA C C 181.31 0.05 1 363 38 41 ALA CA C 55.46 0.05 1 364 38 41 ALA CB C 18.16 0.05 1 365 38 41 ALA N N 121.9 0.1 1 366 39 42 GLU H H 8.73 0.02 1 367 39 42 GLU HA H 3.99 0.02 1 368 39 42 GLU HB2 H 1.70 0.02 2 369 39 42 GLU HB3 H 1.70 0.02 2 370 39 42 GLU HG2 H 1.54 0.02 1 371 39 42 GLU HG3 H 1.67 0.02 1 372 39 42 GLU C C 179.23 0.05 1 373 39 42 GLU CA C 58.43 0.05 1 374 39 42 GLU CB C 29.92 0.05 1 375 39 42 GLU CG C 36.62 0.05 1 376 39 42 GLU N N 120.5 0.1 1 377 40 43 HIS H H 8.05 0.02 1 378 40 43 HIS HA H 3.99 0.02 1 379 40 43 HIS HB2 H 2.02 0.02 1 380 40 43 HIS HB3 H 2.32 0.02 1 381 40 43 HIS HD2 H 6.26 0.02 1 382 40 43 HIS C C 179.74 0.05 1 383 40 43 HIS CA C 60.23 0.05 1 384 40 43 HIS CB C 30.04 0.05 1 385 40 43 HIS CD2 C 117.67 0.05 1 386 40 43 HIS N N 121.7 0.1 1 387 41 44 ASN H H 8.76 0.02 1 388 41 44 ASN HA H 4.27 0.02 1 389 41 44 ASN HB2 H 2.96 0.02 2 390 41 44 ASN HB3 H 2.96 0.02 2 391 41 44 ASN HD21 H 7.91 0.02 1 392 41 44 ASN HD22 H 7.17 0.02 1 393 41 44 ASN C C 178.86 0.05 1 394 41 44 ASN CA C 55.68 0.05 1 395 41 44 ASN CB C 37.46 0.05 1 396 41 44 ASN N N 121.0 0.1 1 397 41 44 ASN ND2 N 107.9 0.1 1 398 42 45 SER H H 8.23 0.02 1 399 42 45 SER HB2 H 4.06 0.02 2 400 42 45 SER HB3 H 4.06 0.02 2 401 42 45 SER C C 176.31 0.05 1 402 42 45 SER CA C 61.09 0.05 1 403 42 45 SER CB C 62.89 0.05 1 404 42 45 SER N N 115.8 0.1 1 405 43 46 LYS H H 7.75 0.02 1 406 43 46 LYS HA H 4.34 0.02 1 407 43 46 LYS HB2 H 1.96 0.02 2 408 43 46 LYS HB3 H 1.96 0.02 2 409 43 46 LYS HG2 H 1.57 0.02 1 410 43 46 LYS HG3 H 1.67 0.02 1 411 43 46 LYS HD2 H 1.76 0.02 2 412 43 46 LYS HD3 H 1.76 0.02 2 413 43 46 LYS HE2 H 3.07 0.02 1 414 43 46 LYS HE3 H 3.14 0.02 1 415 43 46 LYS C C 178.42 0.05 1 416 43 46 LYS CA C 57.97 0.05 1 417 43 46 LYS CB C 33.81 0.05 1 418 43 46 LYS CG C 25.27 0.05 1 419 43 46 LYS CD C 28.86 0.05 1 420 43 46 LYS CE C 42.05 0.05 1 421 43 46 LYS N N 118.8 0.1 1 422 44 47 THR H H 7.73 0.02 1 423 44 47 THR HA H 4.53 0.02 1 424 44 47 THR HB H 4.22 0.02 1 425 44 47 THR HG2 H 1.02 0.02 1 426 44 47 THR C C 175.35 0.05 1 427 44 47 THR CA C 61.82 0.05 1 428 44 47 THR CB C 71.43 0.05 1 429 44 47 THR N N 106.2 0.1 1 430 45 48 ASN H H 8.41 0.02 1 431 45 48 ASN HA H 4.65 0.02 1 432 45 48 ASN HB2 H 2.87 0.02 1 433 45 48 ASN HB3 H 3.22 0.02 1 434 45 48 ASN HD21 H 7.58 0.02 1 435 45 48 ASN HD22 H 6.86 0.02 1 436 45 48 ASN C C 174.98 0.05 1 437 45 48 ASN CA C 54.41 0.05 1 438 45 48 ASN CB C 37.42 0.05 1 439 45 48 ASN N N 119.8 0.1 1 440 45 48 ASN ND2 N 112.0 0.1 1 441 46 49 ALA H H 7.44 0.02 1 442 46 49 ALA HA H 4.25 0.02 1 443 46 49 ALA HB H 1.54 0.02 1 444 46 49 ALA C C 176.56 0.05 1 445 46 49 ALA CA C 53.25 0.05 1 446 46 49 ALA CB C 20.04 0.05 1 447 46 49 ALA N N 119.3 0.1 1 448 47 50 MET H H 8.18 0.02 1 449 47 50 MET HA H 4.15 0.02 1 450 47 50 MET HB2 H 2.13 0.02 1 451 47 50 MET HB3 H 2.24 0.02 1 452 47 50 MET HG2 H 2.46 0.02 1 453 47 50 MET HG3 H 2.55 0.02 1 454 47 50 MET C C 175.59 0.05 1 455 47 50 MET CA C 54.96 0.05 1 456 47 50 MET CB C 30.84 0.05 1 457 47 50 MET CG C 32.13 0.05 1 458 47 50 MET N N 114.5 0.1 1 459 48 51 LEU H H 8.66 0.02 1 460 48 51 LEU HA H 4.64 0.02 1 461 48 51 LEU HB2 H 1.05 0.02 1 462 48 51 LEU HB3 H 1.90 0.02 1 463 48 51 LEU HG H 1.90 0.02 1 464 48 51 LEU HD1 H 0.98 0.02 1 465 48 51 LEU HD2 H 0.67 0.02 1 466 48 51 LEU C C 178.21 0.05 1 467 48 51 LEU CA C 54.67 0.05 1 468 48 51 LEU CB C 43.28 0.05 1 469 48 51 LEU CG C 26.48 0.05 1 470 48 51 LEU CD1 C 22.60 0.05 1 471 48 51 LEU CD2 C 26.80 0.05 1 472 48 51 LEU N N 118.0 0.1 1 473 49 52 GLU H H 8.65 0.02 1 474 49 52 GLU HA H 4.82 0.02 1 475 49 52 GLU HB2 H 2.01 0.02 1 476 49 52 GLU HB3 H 2.13 0.02 1 477 49 52 GLU HG2 H 2.25 0.02 1 478 49 52 GLU HG3 H 2.38 0.02 1 479 49 52 GLU C C 176.30 0.05 1 480 49 52 GLU CA C 54.54 0.05 1 481 49 52 GLU CB C 32.58 0.05 1 482 49 52 GLU CG C 36.07 0.05 1 483 49 52 GLU N N 120.3 0.1 1 484 50 53 PHE H H 9.46 0.02 1 485 50 53 PHE HA H 4.04 0.02 1 486 50 53 PHE HB2 H 3.01 0.02 1 487 50 53 PHE HB3 H 3.16 0.02 1 488 50 53 PHE HD1 H 7.03 0.02 3 489 50 53 PHE HD2 H 7.03 0.02 3 490 50 53 PHE HE1 H 7.13 0.02 3 491 50 53 PHE HE2 H 7.13 0.02 3 492 50 53 PHE HZ H 7.27 0.02 1 493 50 53 PHE C C 173.85 0.05 1 494 50 53 PHE CA C 60.82 0.05 1 495 50 53 PHE CB C 39.65 0.05 1 496 50 53 PHE CD1 C 131.32 0.05 3 497 50 53 PHE CD2 C 131.32 0.05 3 498 50 53 PHE CZ C 130.89 0.05 1 499 50 53 PHE N N 126.1 0.1 1 500 51 54 GLU H H 8.08 0.02 1 501 51 54 GLU HA H 4.54 0.02 1 502 51 54 GLU HB2 H 1.68 0.02 1 503 51 54 GLU HB3 H 1.77 0.02 1 504 51 54 GLU HG2 H 2.03 0.02 1 505 51 54 GLU HG3 H 2.19 0.02 1 506 51 54 GLU C C 174.86 0.05 1 507 51 54 GLU CA C 57.91 0.05 1 508 51 54 GLU CB C 32.05 0.05 1 509 51 54 GLU CG C 36.79 0.05 1 510 51 54 GLU N N 126.7 0.1 1 511 52 55 ARG H H 7.36 0.02 1 512 52 55 ARG HA H 4.36 0.02 1 513 52 55 ARG HB2 H 1.67 0.02 1 514 52 55 ARG HB3 H 1.78 0.02 1 515 52 55 ARG HG2 H 1.39 0.02 2 516 52 55 ARG HG3 H 1.39 0.02 2 517 52 55 ARG HD2 H 3.16 0.02 1 518 52 55 ARG HD3 H 3.22 0.02 1 519 52 55 ARG C C 173.66 0.05 1 520 52 55 ARG CA C 55.64 0.05 1 521 52 55 ARG CB C 33.62 0.05 1 522 52 55 ARG CG C 27.01 0.05 1 523 52 55 ARG N N 112.9 0.1 1 524 53 56 LEU H H 9.46 0.02 1 525 53 56 LEU HA H 4.71 0.02 1 526 53 56 LEU HB2 H 1.47 0.02 1 527 53 56 LEU HB3 H 2.22 0.02 1 528 53 56 LEU HG H 1.53 0.02 1 529 53 56 LEU HD1 H 1.06 0.02 1 530 53 56 LEU HD2 H 0.89 0.02 1 531 53 56 LEU C C 175.01 0.05 1 532 53 56 LEU CA C 54.72 0.05 1 533 53 56 LEU CB C 43.16 0.05 1 534 53 56 LEU CG C 27.69 0.05 1 535 53 56 LEU CD1 C 24.69 0.05 1 536 53 56 LEU CD2 C 26.46 0.05 1 537 53 56 LEU N N 126.0 0.1 1 538 54 57 VAL H H 8.76 0.02 1 539 54 57 VAL HA H 4.13 0.02 1 540 54 57 VAL HB H 1.90 0.02 1 541 54 57 VAL HG1 H 1.03 0.02 1 542 54 57 VAL HG2 H 0.92 0.02 1 543 54 57 VAL C C 175.78 0.05 1 544 54 57 VAL CA C 64.06 0.05 1 545 54 57 VAL CB C 33.12 0.05 1 546 54 57 VAL CG1 C 20.66 0.05 1 547 54 57 VAL CG2 C 21.83 0.05 1 548 54 57 VAL N N 125.2 0.1 1 549 55 58 LYS H H 7.72 0.02 1 550 55 58 LYS HA H 4.84 0.02 1 551 55 58 LYS HB2 H 1.88 0.02 1 552 55 58 LYS HB3 H 1.95 0.02 1 553 55 58 LYS HG2 H 1.57 0.02 2 554 55 58 LYS HG3 H 1.57 0.02 2 555 55 58 LYS HD2 H 1.79 0.02 2 556 55 58 LYS HD3 H 1.79 0.02 2 557 55 58 LYS HE2 H 3.00 0.02 1 558 55 58 LYS HE3 H 3.02 0.02 1 559 55 58 LYS C C 174.18 0.05 1 560 55 58 LYS CA C 56.11 0.05 1 561 55 58 LYS CB C 36.52 0.05 1 562 55 58 LYS CG C 25.08 0.05 1 563 55 58 LYS CD C 29.16 0.05 1 564 55 58 LYS CE C 42.00 0.05 1 565 55 58 LYS N N 117.1 0.1 1 566 56 59 VAL H H 8.94 0.02 1 567 56 59 VAL HA H 5.21 0.02 1 568 56 59 VAL HB H 2.13 0.02 1 569 56 59 VAL HG1 H 0.96 0.02 1 570 56 59 VAL HG2 H 0.94 0.02 1 571 56 59 VAL C C 173.62 0.05 1 572 56 59 VAL CA C 60.84 0.05 1 573 56 59 VAL CB C 35.18 0.05 1 574 56 59 VAL CG1 C 21.19 0.05 2 575 56 59 VAL CG2 C 21.19 0.05 2 576 56 59 VAL N N 122.6 0.1 1 577 57 60 ARG H H 8.75 0.02 1 578 57 60 ARG HA H 5.04 0.02 1 579 57 60 ARG HB2 H 1.70 0.02 1 580 57 60 ARG HB3 H 2.35 0.02 1 581 57 60 ARG C C 174.15 0.05 1 582 57 60 ARG CA C 54.86 0.05 1 583 57 60 ARG CB C 34.14 0.05 1 584 57 60 ARG N N 125.6 0.1 1 585 58 61 HIS H H 9.19 0.02 1 586 58 61 HIS HA H 5.38 0.02 1 587 58 61 HIS HB2 H 2.98 0.02 1 588 58 61 HIS HB3 H 3.13 0.02 1 589 58 61 HIS HD2 H 7.14 0.02 1 590 58 61 HIS C C 174.07 0.05 1 591 58 61 HIS CA C 54.67 0.05 1 592 58 61 HIS CB C 32.53 0.05 1 593 58 61 HIS N N 122.0 0.1 1 594 59 62 GLN H H 8.97 0.02 1 595 59 62 GLN HE21 H 7.98 0.02 1 596 59 62 GLN HE22 H 7.25 0.02 1 597 59 62 GLN C C 174.36 0.05 1 598 59 62 GLN CA C 54.54 0.05 1 599 59 62 GLN CB C 32.28 0.05 1 600 59 62 GLN N N 123.5 0.1 1 601 59 62 GLN NE2 N 112.3 0.1 1 602 60 63 VAL H H 9.11 0.02 1 603 60 63 VAL HA H 4.41 0.02 1 604 60 63 VAL HB H 2.21 0.02 1 605 60 63 VAL HG1 H 1.18 0.02 1 606 60 63 VAL HG2 H 1.15 0.02 1 607 60 63 VAL C C 176.14 0.05 1 608 60 63 VAL CA C 64.10 0.05 1 609 60 63 VAL CB C 31.59 0.05 1 610 60 63 VAL CG1 C 21.21 0.05 2 611 60 63 VAL CG2 C 21.21 0.05 2 612 60 63 VAL N N 128.5 0.1 1 613 61 64 VAL H H 8.35 0.02 1 614 61 64 VAL HA H 4.54 0.02 1 615 61 64 VAL HB H 2.29 0.02 1 616 61 64 VAL HG1 H 0.88 0.02 1 617 61 64 VAL HG2 H 0.81 0.02 1 618 61 64 VAL C C 174.77 0.05 1 619 61 64 VAL CA C 61.07 0.05 1 620 61 64 VAL CB C 32.32 0.05 1 621 61 64 VAL CG1 C 21.90 0.05 1 622 61 64 VAL CG2 C 19.44 0.05 1 623 61 64 VAL N N 128.3 0.1 1 624 62 65 ALA H H 8.17 0.02 1 625 62 65 ALA HA H 4.82 0.02 1 626 62 65 ALA HB H 1.71 0.02 1 627 62 65 ALA C C 177.17 0.05 1 628 62 65 ALA CA C 52.89 0.05 1 629 62 65 ALA CB C 19.50 0.05 1 630 62 65 ALA N N 128.8 0.1 1 631 63 66 GLY H H 8.10 0.02 1 632 63 66 GLY HA2 H 4.27 0.02 1 633 63 66 GLY HA3 H 5.00 0.02 1 634 63 66 GLY C C 173.61 0.05 1 635 63 66 GLY CA C 45.28 0.05 1 636 63 66 GLY N N 108.4 0.1 1 637 64 67 THR H H 9.17 0.02 1 638 64 67 THR HA H 5.04 0.02 1 639 64 67 THR HB H 3.94 0.02 1 640 64 67 THR HG2 H 0.63 0.02 1 641 64 67 THR C C 172.80 0.05 1 642 64 67 THR CA C 61.93 0.05 1 643 64 67 THR CB C 71.39 0.05 1 644 64 67 THR N N 117.8 0.1 1 645 65 68 MET H H 9.51 0.02 1 646 65 68 MET HA H 5.54 0.02 1 647 65 68 MET HB2 H 1.87 0.02 2 648 65 68 MET HB3 H 1.87 0.02 2 649 65 68 MET HG2 H 2.41 0.02 1 650 65 68 MET HG3 H 2.51 0.02 1 651 65 68 MET C C 174.59 0.05 1 652 65 68 MET CA C 52.98 0.05 1 653 65 68 MET CB C 32.97 0.05 1 654 65 68 MET CG C 31.95 0.05 1 655 65 68 MET N N 127.2 0.1 1 656 66 69 HIS H H 9.69 0.02 1 657 66 69 HIS HA H 5.83 0.02 1 658 66 69 HIS HB2 H 3.31 0.02 1 659 66 69 HIS HB3 H 3.49 0.02 1 660 66 69 HIS C C 174.47 0.05 1 661 66 69 HIS CA C 55.26 0.05 1 662 66 69 HIS CB C 32.67 0.05 1 663 66 69 HIS N N 129.1 0.1 1 664 67 70 HIS H H 9.09 0.02 1 665 67 70 HIS HA H 5.19 0.02 1 666 67 70 HIS HB2 H 3.06 0.02 2 667 67 70 HIS HB3 H 3.06 0.02 2 668 67 70 HIS C C 175.29 0.05 1 669 67 70 HIS CA C 54.41 0.05 1 670 67 70 HIS CB C 32.09 0.05 1 671 67 70 HIS N N 123.4 0.1 1 672 68 71 PHE H H 9.43 0.02 1 673 68 71 PHE HA H 5.82 0.02 1 674 68 71 PHE HB2 H 3.12 0.02 1 675 68 71 PHE HB3 H 3.26 0.02 1 676 68 71 PHE HD1 H 7.23 0.02 3 677 68 71 PHE HD2 H 7.23 0.02 3 678 68 71 PHE HE1 H 7.25 0.02 3 679 68 71 PHE HE2 H 7.25 0.02 3 680 68 71 PHE C C 175.74 0.05 1 681 68 71 PHE CA C 54.92 0.05 1 682 68 71 PHE CB C 42.50 0.05 1 683 68 71 PHE N N 122.7 0.1 1 684 69 72 THR H H 9.20 0.02 1 685 69 72 THR HA H 5.39 0.02 1 686 69 72 THR HB H 4.07 0.02 1 687 69 72 THR HG2 H 1.23 0.02 1 688 69 72 THR C C 174.22 0.05 1 689 69 72 THR CA C 62.68 0.05 1 690 69 72 THR CB C 68.73 0.05 1 691 69 72 THR N N 120.2 0.1 1 692 70 73 VAL H H 9.91 0.02 1 693 70 73 VAL HA H 5.00 0.02 1 694 70 73 VAL HB H 2.16 0.02 1 695 70 73 VAL HG1 H 1.14 0.02 1 696 70 73 VAL HG2 H 1.06 0.02 1 697 70 73 VAL C C 172.78 0.05 1 698 70 73 VAL CA C 59.59 0.05 1 699 70 73 VAL CB C 35.31 0.05 1 700 70 73 VAL CG1 C 22.87 0.05 1 701 70 73 VAL CG2 C 21.38 0.05 1 702 70 73 VAL N N 123.9 0.1 1 703 71 74 GLN H H 9.41 0.02 1 704 71 74 GLN HA H 5.39 0.02 1 705 71 74 GLN HB2 H 1.85 0.02 1 706 71 74 GLN HB3 H 2.03 0.02 1 707 71 74 GLN HG2 H 2.16 0.02 2 708 71 74 GLN HG3 H 2.16 0.02 2 709 71 74 GLN HE21 H 7.90 0.02 1 710 71 74 GLN HE22 H 7.14 0.02 1 711 71 74 GLN C C 175.41 0.05 1 712 71 74 GLN CA C 54.51 0.05 1 713 71 74 GLN CB C 31.35 0.05 1 714 71 74 GLN CG C 34.61 0.05 1 715 71 74 GLN N N 125.4 0.1 1 716 71 74 GLN NE2 N 113.9 0.1 1 717 72 75 VAL H H 9.33 0.02 1 718 72 75 VAL HA H 5.31 0.02 1 719 72 75 VAL HB H 2.21 0.02 1 720 72 75 VAL HG1 H 1.07 0.02 1 721 72 75 VAL HG2 H 0.95 0.02 1 722 72 75 VAL C C 173.79 0.05 1 723 72 75 VAL CA C 58.01 0.05 1 724 72 75 VAL CB C 34.74 0.05 1 725 72 75 VAL CG1 C 20.51 0.05 1 726 72 75 VAL CG2 C 21.89 0.05 1 727 72 75 VAL N N 120.8 0.1 1 728 73 76 LYS H H 9.18 0.02 1 729 73 76 LYS HA H 5.13 0.02 1 730 73 76 LYS HB2 H 1.80 0.02 1 731 73 76 LYS HB3 H 1.85 0.02 1 732 73 76 LYS HG2 H 1.41 0.02 1 733 73 76 LYS HG3 H 1.57 0.02 1 734 73 76 LYS HD2 H 1.73 0.02 1 735 73 76 LYS HD3 H 1.79 0.02 1 736 73 76 LYS HE2 H 3.02 0.02 2 737 73 76 LYS HE3 H 3.02 0.02 2 738 73 76 LYS C C 177.09 0.05 1 739 73 76 LYS CA C 54.96 0.05 1 740 73 76 LYS CB C 34.74 0.05 1 741 73 76 LYS CG C 24.77 0.05 1 742 73 76 LYS CD C 29.47 0.05 1 743 73 76 LYS CE C 41.80 0.05 1 744 73 76 LYS N N 120.9 0.1 1 745 74 77 GLU H H 8.91 0.02 1 746 74 77 GLU HA H 4.62 0.02 1 747 74 77 GLU HB2 H 2.08 0.02 1 748 74 77 GLU HB3 H 2.26 0.02 2 749 74 77 GLU HG2 H 2.26 0.02 2 750 74 77 GLU HG3 H 2.34 0.02 1 751 74 77 GLU C C 177.55 0.05 1 752 74 77 GLU CA C 55.33 0.05 1 753 74 77 GLU CB C 31.76 0.05 1 754 74 77 GLU CG C 36.89 0.05 1 755 74 77 GLU N N 124.9 0.1 1 756 75 78 ALA H H 9.17 0.02 1 757 75 78 ALA HA H 4.28 0.02 1 758 75 78 ALA HB H 1.57 0.02 1 759 75 78 ALA C C 179.79 0.05 1 760 75 78 ALA CA C 54.86 0.05 1 761 75 78 ALA CB C 18.02 0.05 1 762 75 78 ALA N N 126.3 0.1 1 763 76 79 GLY H H 8.66 0.02 1 764 76 79 GLY C C 175.30 0.05 1 765 76 79 GLY CA C 45.53 0.05 1 766 76 79 GLY N N 107.3 0.1 1 767 77 80 GLY H H 8.25 0.02 1 768 77 80 GLY HA2 H 3.78 0.02 1 769 77 80 GLY HA3 H 4.47 0.02 1 770 77 80 GLY C C 174.57 0.05 1 771 77 80 GLY CA C 45.15 0.05 1 772 77 80 GLY N N 108.2 0.1 1 773 78 81 GLY H H 8.58 0.02 1 774 78 81 GLY HA2 H 3.91 0.02 1 775 78 81 GLY HA3 H 4.20 0.02 1 776 78 81 GLY C C 172.41 0.05 1 777 78 81 GLY CA C 44.97 0.05 1 778 78 81 GLY N N 110.3 0.1 1 779 79 82 LYS H H 8.46 0.02 1 780 79 82 LYS HA H 5.48 0.02 1 781 79 82 LYS HB2 H 1.67 0.02 1 782 79 82 LYS HB3 H 1.87 0.02 1 783 79 82 LYS HG2 H 1.47 0.02 1 784 79 82 LYS HG3 H 1.60 0.02 1 785 79 82 LYS HD2 H 1.68 0.02 2 786 79 82 LYS HD3 H 1.68 0.02 2 787 79 82 LYS HE2 H 3.04 0.02 2 788 79 82 LYS HE3 H 3.04 0.02 2 789 79 82 LYS C C 177.04 0.05 1 790 79 82 LYS CA C 54.88 0.05 1 791 79 82 LYS CB C 34.45 0.05 1 792 79 82 LYS CG C 25.21 0.05 1 793 79 82 LYS CD C 28.86 0.05 1 794 79 82 LYS CE C 42.03 0.05 1 795 79 82 LYS N N 119.7 0.1 1 796 80 83 LYS H H 8.92 0.02 1 797 80 83 LYS HA H 4.82 0.02 1 798 80 83 LYS HB2 H 1.79 0.02 1 799 80 83 LYS HB3 H 1.94 0.02 1 800 80 83 LYS HG2 H 1.40 0.02 1 801 80 83 LYS HG3 H 1.58 0.02 1 802 80 83 LYS HD2 H 1.79 0.02 1 803 80 83 LYS HD3 H 1.86 0.02 1 804 80 83 LYS HE2 H 2.98 0.02 2 805 80 83 LYS HE3 H 2.98 0.02 2 806 80 83 LYS C C 174.59 0.05 1 807 80 83 LYS CA C 54.59 0.05 1 808 80 83 LYS CB C 38.20 0.05 1 809 80 83 LYS CG C 24.82 0.05 1 810 80 83 LYS CD C 28.57 0.05 1 811 80 83 LYS CE C 41.81 0.05 1 812 80 83 LYS N N 122.8 0.1 1 813 81 84 LEU H H 8.52 0.02 1 814 81 84 LEU HA H 5.57 0.02 1 815 81 84 LEU HB2 H 1.14 0.02 1 816 81 84 LEU HB3 H 1.74 0.02 1 817 81 84 LEU HG H 1.65 0.02 1 818 81 84 LEU HD1 H 0.92 0.02 1 819 81 84 LEU HD2 H 0.89 0.02 1 820 81 84 LEU C C 176.45 0.05 1 821 81 84 LEU CA C 53.51 0.05 1 822 81 84 LEU CB C 44.16 0.05 1 823 81 84 LEU CG C 27.00 0.05 1 824 81 84 LEU CD1 C 25.39 0.05 1 825 81 84 LEU CD2 C 23.96 0.05 1 826 81 84 LEU N N 121.6 0.1 1 827 82 85 TYR H H 9.26 0.02 1 828 82 85 TYR HA H 5.00 0.02 1 829 82 85 TYR HB2 H 1.52 0.02 1 830 82 85 TYR HB3 H 2.09 0.02 1 831 82 85 TYR HD1 H 6.49 0.02 3 832 82 85 TYR HD2 H 6.49 0.02 3 833 82 85 TYR HE1 H 6.70 0.02 3 834 82 85 TYR HE2 H 6.70 0.02 3 835 82 85 TYR C C 174.37 0.05 1 836 82 85 TYR CA C 56.33 0.05 1 837 82 85 TYR CB C 43.20 0.05 1 838 82 85 TYR CD1 C 133.69 0.05 3 839 82 85 TYR CD2 C 133.69 0.05 3 840 82 85 TYR CE1 C 117.40 0.05 3 841 82 85 TYR CE2 C 117.40 0.05 3 842 82 85 TYR N N 121.5 0.1 1 843 83 86 GLU H H 9.43 0.02 1 844 83 86 GLU HA H 5.19 0.02 1 845 83 86 GLU HB2 H 2.31 0.02 2 846 83 86 GLU HB3 H 2.31 0.02 2 847 83 86 GLU HG2 H 1.84 0.02 1 848 83 86 GLU HG3 H 2.48 0.02 1 849 83 86 GLU C C 175.82 0.05 1 850 83 86 GLU CA C 54.41 0.05 1 851 83 86 GLU CB C 31.72 0.05 1 852 83 86 GLU CG C 35.30 0.05 1 853 83 86 GLU N N 120.4 0.1 1 854 84 87 ALA H H 9.72 0.02 1 855 84 87 ALA HA H 5.58 0.02 1 856 84 87 ALA HB H 1.44 0.02 1 857 84 87 ALA C C 175.99 0.05 1 858 84 87 ALA CA C 49.53 0.05 1 859 84 87 ALA CB C 23.67 0.05 1 860 84 87 ALA N N 129.7 0.1 1 861 85 88 LYS H H 8.55 0.02 1 862 85 88 LYS HA H 5.64 0.02 1 863 85 88 LYS HB2 H 1.77 0.02 2 864 85 88 LYS HB3 H 1.77 0.02 2 865 85 88 LYS HG2 H 1.26 0.02 2 866 85 88 LYS HG3 H 1.26 0.02 2 867 85 88 LYS HD2 H 1.52 0.02 2 868 85 88 LYS HD3 H 1.52 0.02 2 869 85 88 LYS HE2 H 2.80 0.02 2 870 85 88 LYS HE3 H 2.80 0.02 2 871 85 88 LYS C C 176.10 0.05 1 872 85 88 LYS CA C 55.26 0.05 1 873 85 88 LYS CB C 35.16 0.05 1 874 85 88 LYS CG C 25.18 0.05 1 875 85 88 LYS CD C 29.42 0.05 1 876 85 88 LYS CE C 41.58 0.05 1 877 85 88 LYS N N 121.2 0.1 1 878 86 89 VAL H H 9.21 0.02 1 879 86 89 VAL HA H 5.00 0.02 1 880 86 89 VAL HB H 2.22 0.02 1 881 86 89 VAL HG1 H 1.36 0.02 1 882 86 89 VAL HG2 H 1.12 0.02 1 883 86 89 VAL C C 173.16 0.05 1 884 86 89 VAL CA C 61.14 0.05 1 885 86 89 VAL CB C 36.45 0.05 1 886 86 89 VAL CG1 C 22.61 0.05 1 887 86 89 VAL CG2 C 21.52 0.05 1 888 86 89 VAL N N 125.1 0.1 1 889 87 90 TRP H H 9.34 0.02 1 890 87 90 TRP HA H 5.01 0.02 1 891 87 90 TRP HB2 H 3.15 0.02 1 892 87 90 TRP HB3 H 3.48 0.02 1 893 87 90 TRP HD1 H 7.28 0.02 1 894 87 90 TRP HE1 H 10.53 0.02 1 895 87 90 TRP HE3 H 7.73 0.02 1 896 87 90 TRP HZ2 H 7.61 0.02 1 897 87 90 TRP HZ3 H 7.01 0.02 1 898 87 90 TRP HH2 H 7.11 0.02 1 899 87 90 TRP C C 174.14 0.05 1 900 87 90 TRP CA C 54.16 0.05 1 901 87 90 TRP CB C 32.52 0.05 1 902 87 90 TRP N N 131.2 0.1 1 903 87 90 TRP NE1 N 128.7 0.1 1 904 88 91 GLU H H 9.73 0.02 1 905 88 91 GLU HA H 5.36 0.02 1 906 88 91 GLU C C 175.13 0.05 1 907 88 91 GLU CA C 54.51 0.05 1 908 88 91 GLU CB C 32.95 0.05 1 909 88 91 GLU N N 128.8 0.1 1 910 89 92 LYS H H 8.02 0.02 1 911 89 92 LYS HG2 H 1.01 0.02 1 912 89 92 LYS HG3 H 1.25 0.02 1 913 89 92 LYS HD2 H 1.53 0.02 2 914 89 92 LYS HD3 H 1.53 0.02 2 915 89 92 LYS HE2 H 2.80 0.02 2 916 89 92 LYS HE3 H 2.80 0.02 2 917 89 92 LYS CA C 54.95 0.05 1 918 89 92 LYS CG C 25.45 0.05 1 919 89 92 LYS CD C 29.29 0.05 1 920 89 92 LYS CE C 41.71 0.05 1 921 89 92 LYS N N 124.1 0.1 1 922 90 93 VAL H H 9.38 0.02 1 923 90 93 VAL HA H 3.88 0.02 1 924 90 93 VAL HB H 2.07 0.02 1 925 90 93 VAL HG1 H 1.03 0.02 1 926 90 93 VAL HG2 H 0.92 0.02 1 927 90 93 VAL C C 178.67 0.05 1 928 90 93 VAL CA C 65.99 0.05 1 929 90 93 VAL CB C 31.76 0.05 1 930 90 93 VAL CG1 C 21.35 0.05 1 931 90 93 VAL CG2 C 20.67 0.05 1 932 90 93 VAL N N 126.0 0.1 1 933 91 94 TRP H H 7.38 0.02 1 934 91 94 TRP HA H 4.73 0.02 1 935 91 94 TRP HB2 H 3.48 0.02 2 936 91 94 TRP HB3 H 3.48 0.02 2 937 91 94 TRP HD1 H 7.30 0.02 1 938 91 94 TRP HE1 H 10.45 0.02 1 939 91 94 TRP HE3 H 7.75 0.02 1 940 91 94 TRP HZ2 H 7.59 0.02 1 941 91 94 TRP HZ3 H 7.25 0.02 1 942 91 94 TRP HH2 H 6.98 0.02 1 943 91 94 TRP C C 175.82 0.05 1 944 91 94 TRP CA C 59.76 0.05 1 945 91 94 TRP CB C 27.62 0.05 1 946 91 94 TRP N N 118.0 0.1 1 947 91 94 TRP NE1 N 131.9 0.1 1 948 92 95 GLU H H 6.63 0.02 1 949 92 95 GLU HA H 5.37 0.02 1 950 92 95 GLU HB2 H 1.89 0.02 1 951 92 95 GLU HB3 H 1.99 0.02 1 952 92 95 GLU HG2 H 2.17 0.02 1 953 92 95 GLU HG3 H 2.21 0.02 1 954 92 95 GLU C C 175.47 0.05 1 955 92 95 GLU CA C 54.72 0.05 1 956 92 95 GLU CB C 31.03 0.05 1 957 92 95 GLU CG C 36.80 0.05 1 958 92 95 GLU N N 118.4 0.1 1 959 93 96 ASN H H 7.99 0.02 1 960 93 96 ASN HA H 4.35 0.02 1 961 93 96 ASN HB2 H 2.77 0.02 1 962 93 96 ASN HB3 H 3.12 0.02 1 963 93 96 ASN HD21 H 7.67 0.02 1 964 93 96 ASN HD22 H 6.94 0.02 1 965 93 96 ASN C C 173.53 0.05 1 966 93 96 ASN CA C 54.22 0.05 1 967 93 96 ASN CB C 37.24 0.05 1 968 93 96 ASN N N 117.4 0.1 1 969 93 96 ASN ND2 N 111.5 0.1 1 970 94 97 PHE H H 7.18 0.02 1 971 94 97 PHE HA H 4.80 0.02 1 972 94 97 PHE HB2 H 2.60 0.02 1 973 94 97 PHE HB3 H 2.98 0.02 1 974 94 97 PHE HD1 H 6.99 0.02 3 975 94 97 PHE HD2 H 6.99 0.02 3 976 94 97 PHE HE1 H 7.18 0.02 3 977 94 97 PHE HE2 H 7.18 0.02 3 978 94 97 PHE HZ H 7.26 0.02 1 979 94 97 PHE C C 174.74 0.05 1 980 94 97 PHE CA C 56.63 0.05 1 981 94 97 PHE CB C 42.47 0.05 1 982 94 97 PHE CD1 C 131.64 0.05 3 983 94 97 PHE CD2 C 131.64 0.05 3 984 94 97 PHE CE1 C 131.50 0.05 3 985 94 97 PHE CE2 C 131.50 0.05 3 986 94 97 PHE N N 117.5 0.1 1 987 95 98 LYS H H 7.92 0.02 1 988 95 98 LYS HA H 5.00 0.02 1 989 95 98 LYS HB2 H 1.09 0.02 1 990 95 98 LYS HB3 H 1.39 0.02 1 991 95 98 LYS HG2 H 0.73 0.02 1 992 95 98 LYS HG3 H 0.94 0.02 1 993 95 98 LYS HD2 H 0.58 0.02 1 994 95 98 LYS HD3 H 1.00 0.02 1 995 95 98 LYS HE2 H 2.18 0.02 1 996 95 98 LYS HE3 H 2.35 0.02 1 997 95 98 LYS C C 174.32 0.05 1 998 95 98 LYS CA C 55.06 0.05 1 999 95 98 LYS CB C 34.93 0.05 1 1000 95 98 LYS CG C 23.26 0.05 1 1001 95 98 LYS CD C 29.20 0.05 1 1002 95 98 LYS CE C 41.07 0.05 1 1003 95 98 LYS N N 127.5 0.1 1 1004 96 99 GLN H H 8.84 0.02 1 1005 96 99 GLN HA H 4.79 0.02 1 1006 96 99 GLN HB2 H 1.68 0.02 1 1007 96 99 GLN HB3 H 1.89 0.02 1 1008 96 99 GLN HG2 H 2.35 0.02 2 1009 96 99 GLN HG3 H 2.35 0.02 2 1010 96 99 GLN HE21 H 7.79 0.02 1 1011 96 99 GLN HE22 H 7.07 0.02 1 1012 96 99 GLN C C 175.57 0.05 1 1013 96 99 GLN CA C 54.93 0.05 1 1014 96 99 GLN CB C 34.81 0.05 1 1015 96 99 GLN CG C 36.39 0.05 1 1016 96 99 GLN N N 120.3 0.1 1 1017 96 99 GLN NE2 N 111.8 0.1 1 1018 97 100 LEU H H 9.87 0.02 1 1019 97 100 LEU HA H 4.78 0.02 1 1020 97 100 LEU HB2 H 1.23 0.02 1 1021 97 100 LEU HB3 H 2.21 0.02 1 1022 97 100 LEU HG H 1.69 0.02 1 1023 97 100 LEU HD1 H 1.40 0.02 1 1024 97 100 LEU HD2 H 1.11 0.02 1 1025 97 100 LEU C C 175.67 0.05 1 1026 97 100 LEU CA C 56.15 0.05 1 1027 97 100 LEU CB C 43.23 0.05 1 1028 97 100 LEU CG C 26.83 0.05 1 1029 97 100 LEU CD1 C 24.41 0.05 1 1030 97 100 LEU CD2 C 26.21 0.05 1 1031 97 100 LEU N N 131.0 0.1 1 1032 98 101 GLN H H 9.60 0.02 1 1033 98 101 GLN HA H 4.71 0.02 1 1034 98 101 GLN HB2 H 2.00 0.02 1 1035 98 101 GLN HB3 H 2.33 0.02 1 1036 98 101 GLN HG2 H 2.48 0.02 2 1037 98 101 GLN HG3 H 2.48 0.02 2 1038 98 101 GLN HE21 H 7.26 0.02 1 1039 98 101 GLN HE22 H 7.19 0.02 1 1040 98 101 GLN C C 175.98 0.05 1 1041 98 101 GLN CA C 56.58 0.05 1 1042 98 101 GLN CB C 30.94 0.05 1 1043 98 101 GLN CG C 34.82 0.05 1 1044 98 101 GLN N N 127.7 0.1 1 1045 98 101 GLN NE2 N 111.8 0.1 1 1046 99 102 SER H H 7.62 0.02 1 1047 99 102 SER HB2 H 3.91 0.02 1 1048 99 102 SER HB3 H 3.98 0.02 1 1049 99 102 SER C C 173.01 0.05 1 1050 99 102 SER CA C 58.31 0.05 1 1051 99 102 SER CB C 64.45 0.05 1 1052 99 102 SER N N 109.7 0.1 1 1053 100 103 PHE H H 9.02 0.02 1 1054 100 103 PHE HA H 5.15 0.02 1 1055 100 103 PHE HB2 H 2.80 0.02 1 1056 100 103 PHE HB3 H 3.55 0.02 1 1057 100 103 PHE HD1 H 6.50 0.02 3 1058 100 103 PHE HD2 H 6.50 0.02 3 1059 100 103 PHE HE1 H 6.12 0.02 3 1060 100 103 PHE HE2 H 6.12 0.02 3 1061 100 103 PHE HZ H 6.39 0.02 1 1062 100 103 PHE C C 174.05 0.05 1 1063 100 103 PHE CA C 59.20 0.05 1 1064 100 103 PHE CB C 41.81 0.05 1 1065 100 103 PHE CD1 C 131.21 0.05 3 1066 100 103 PHE CD2 C 131.21 0.05 3 1067 100 103 PHE CE1 C 130.56 0.05 3 1068 100 103 PHE CE2 C 130.56 0.05 3 1069 100 103 PHE N N 128.0 0.1 1 1070 101 104 GLN H H 8.73 0.02 1 1071 101 104 GLN HA H 5.33 0.02 1 1072 101 104 GLN HB2 H 2.50 0.02 2 1073 101 104 GLN HB3 H 2.50 0.02 2 1074 101 104 GLN HG2 H 2.06 0.02 1 1075 101 104 GLN HG3 H 2.29 0.02 1 1076 101 104 GLN HE21 H 7.79 0.02 1 1077 101 104 GLN HE22 H 7.01 0.02 1 1078 101 104 GLN CA C 52.91 0.05 1 1079 101 104 GLN CB C 33.04 0.05 1 1080 101 104 GLN CG C 31.98 0.05 1 1081 101 104 GLN N N 124.6 0.1 1 1082 101 104 GLN NE2 N 111.9 0.1 1 1083 102 105 PRO HA H 4.51 0.02 1 1084 102 105 PRO HB2 H 2.00 0.02 1 1085 102 105 PRO HB3 H 2.43 0.02 1 1086 102 105 PRO HG2 H 2.10 0.02 1 1087 102 105 PRO HG3 H 2.12 0.02 1 1088 102 105 PRO HD2 H 3.59 0.02 1 1089 102 105 PRO HD3 H 3.87 0.02 1 1090 102 105 PRO C C 176.98 0.05 1 1091 102 105 PRO CA C 63.10 0.05 1 1092 102 105 PRO CB C 31.87 0.05 1 1093 102 105 PRO CG C 27.71 0.05 1 1094 102 105 PRO CD C 50.45 0.05 1 1095 103 106 VAL H H 8.13 0.02 1 1096 103 106 VAL HA H 4.21 0.02 1 1097 103 106 VAL HB H 2.00 0.02 1 1098 103 106 VAL HG1 H 0.92 0.02 1 1099 103 106 VAL HG2 H 0.85 0.02 1 1100 103 106 VAL C C 176.21 0.05 1 1101 103 106 VAL CA C 62.19 0.05 1 1102 103 106 VAL CB C 33.12 0.05 1 1103 103 106 VAL CG1 C 21.29 0.05 1 1104 103 106 VAL CG2 C 21.13 0.05 1 1105 103 106 VAL N N 119.9 0.1 1 1106 104 107 GLY H H 8.22 0.02 1 1107 104 107 GLY HA2 H 4.05 0.02 1 1108 104 107 GLY HA3 H 4.12 0.02 1 1109 104 107 GLY C C 173.11 0.05 1 1110 104 107 GLY CA C 45.26 0.05 1 1111 104 107 GLY N N 111.2 0.1 1 1112 105 108 ASP H H 8.33 0.02 1 1113 105 108 ASP HA H 4.74 0.02 1 1114 105 108 ASP HB2 H 2.63 0.02 1 1115 105 108 ASP HB3 H 2.84 0.02 1 1116 105 108 ASP C C 175.03 0.05 1 1117 105 108 ASP CA C 54.70 0.05 1 1118 105 108 ASP CB C 41.74 0.05 1 1119 105 108 ASP N N 120.8 0.1 1 1120 106 109 ALA H H 7.90 0.02 1 1121 106 109 ALA HA H 4.19 0.02 1 1122 106 109 ALA HB H 1.33 0.02 1 1123 106 109 ALA CA C 53.61 0.05 1 1124 106 109 ALA CB C 20.39 0.05 1 1125 106 109 ALA N N 129.0 0.1 1 stop_ save_