data_18317 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shift assignments of the canecystatin-1 from Saccharum officinarum ; _BMRB_accession_number 18317 _BMRB_flat_file_name bmr18317.str _Entry_type original _Submission_date 2012-03-07 _Accession_date 2012-03-07 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Canecystatin-1 is a cysteine protease inhibitor' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cavini Italo A. . 2 Silva Rodrigo O. . 3 Marques Ivo A. . 4 Kalbitzer Hans R. . 5 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 2014-02-24 update BMRB 'update entry citation' 2012-06-18 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 17258 'pineapple phytocystatin' 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 . loop_ _Keyword 'Chemical shift index' 'Cysteine protease inhibitor' Phytocystatin 'Saccharum officinarum cystatin' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'sugarcane cystatin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'sugarcane cystatin' $sugarcane_cystatin 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_cystatin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common sugarcane_cystatin _Molecular_mass 11900 _Mol_thiol_state 'not present' loop_ _Biological_function 'cysteine protease inhibitor' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 106 _Mol_residue_sequence ; MAEADNGRRVGMVGDVRDAP AGHENDLEAIELARFAVAEH NSKTNAMLEFERLVKVRHQV VAGTMHHFTVQVKEAGGGKK LYEAKVWEKVWENFKQLQSF QPVGDA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 GLU 4 ALA 5 ASP 6 ASN 7 GLY 8 ARG 9 ARG 10 VAL 11 GLY 12 MET 13 VAL 14 GLY 15 ASP 16 VAL 17 ARG 18 ASP 19 ALA 20 PRO 21 ALA 22 GLY 23 HIS 24 GLU 25 ASN 26 ASP 27 LEU 28 GLU 29 ALA 30 ILE 31 GLU 32 LEU 33 ALA 34 ARG 35 PHE 36 ALA 37 VAL 38 ALA 39 GLU 40 HIS 41 ASN 42 SER 43 LYS 44 THR 45 ASN 46 ALA 47 MET 48 LEU 49 GLU 50 PHE 51 GLU 52 ARG 53 LEU 54 VAL 55 LYS 56 VAL 57 ARG 58 HIS 59 GLN 60 VAL 61 VAL 62 ALA 63 GLY 64 THR 65 MET 66 HIS 67 HIS 68 PHE 69 THR 70 VAL 71 GLN 72 VAL 73 LYS 74 GLU 75 ALA 76 GLY 77 GLY 78 GLY 79 LYS 80 LYS 81 LEU 82 TYR 83 GLU 84 ALA 85 LYS 86 VAL 87 TRP 88 GLU 89 LYS 90 VAL 91 TRP 92 GLU 93 ASN 94 PHE 95 LYS 96 GLN 97 LEU 98 GLN 99 SER 100 PHE 101 GLN 102 PRO 103 VAL 104 GLY 105 ASP 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 18839 sugarcane_canecystatin 100.00 109 100.00 100.00 3.96e-70 PDB 3UL5 "Saccharum Officinarum Canecystatin-1 In Space Group C2221" 100.00 139 99.06 99.06 5.02e-69 PDB 3UL6 "Saccharum Officinarum Canecystatin-1 In Space Group P6422" 100.00 139 99.06 99.06 5.02e-69 DBJ BAO79365 "cysteine proteinase inhibitor [Saccharum officinarum]" 100.00 109 99.06 99.06 3.32e-69 GB AAM78598 "cystatin, partial [Saccharum officinarum]" 100.00 106 99.06 99.06 4.89e-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_cystatin 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 _Variant _Vector_name $sugarcane_cystatin '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 . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $sugarcane_cystatin 1 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_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $sugarcane_cystatin 1 mM '[U-13C; U-15N]' D2O 99.95 % 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DSS 100 uM 'natural abundance' 'sodium azide' 1 mM 'natural abundance' 'potassium phosphate' 50 mM '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_cystatin 1 mM 'natural abundance' D2O 5 % 'natural abundance' 'sodium azide' 1 mM 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' 'sodium chloride' 100 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_cystatin 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_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_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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-1H_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _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 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 NOESY' '3D HNCA' '3D HNCO' '2D 1H-15N HSQC' '3D CBCA(CO)NH' '2D 1H-13C HSQC' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_3 $sample_1 $sample_4 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'sugarcane cystatin' _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 1 MET H H 8.41 0.02 1 2 1 1 MET HA H 4.47 0.02 1 3 1 1 MET HB2 H 2.03 0.02 1 4 1 1 MET HB3 H 2.13 0.02 1 5 1 1 MET HG2 H 2.18 0.02 1 6 1 1 MET HG3 H 2.35 0.02 1 7 1 1 MET C C 175.77 0.05 1 8 1 1 MET CA C 55.45 0.05 1 9 1 1 MET CB C 32.95 0.05 1 10 1 1 MET CG C 31.97 0.05 1 11 1 1 MET N N 122.2 0.1 1 12 2 2 ALA H H 8.38 0.02 1 13 2 2 ALA HA H 4.40 0.02 1 14 2 2 ALA HB H 1.46 0.02 1 15 2 2 ALA C C 177.81 0.05 1 16 2 2 ALA CA C 52.76 0.05 1 17 2 2 ALA CB C 19.16 0.05 1 18 2 2 ALA N N 125.1 0.1 1 19 3 3 GLU H H 8.48 0.02 1 20 3 3 GLU HA H 4.33 0.02 1 21 3 3 GLU HB2 H 2.05 0.02 1 22 3 3 GLU HB3 H 2.17 0.02 1 23 3 3 GLU HG2 H 2.39 0.02 2 24 3 3 GLU HG3 H 2.39 0.02 2 25 3 3 GLU C C 176.64 0.05 1 26 3 3 GLU CA C 56.83 0.05 1 27 3 3 GLU CB C 30.35 0.05 1 28 3 3 GLU CG C 36.27 0.05 1 29 3 3 GLU N N 120.2 0.1 1 30 4 4 ALA H H 8.35 0.02 1 31 4 4 ALA HA H 4.38 0.02 1 32 4 4 ALA HB H 1.50 0.02 1 33 4 4 ALA C C 177.65 0.05 1 34 4 4 ALA CA C 52.80 0.05 1 35 4 4 ALA CB C 19.37 0.05 1 36 4 4 ALA N N 124.4 0.1 1 37 5 5 ASP H H 8.34 0.02 1 38 5 5 ASP HA H 4.68 0.02 1 39 5 5 ASP HB2 H 2.75 0.02 1 40 5 5 ASP HB3 H 2.84 0.02 1 41 5 5 ASP C C 176.54 0.05 1 42 5 5 ASP CA C 54.51 0.05 1 43 5 5 ASP CB C 41.30 0.05 1 44 5 5 ASP N N 119.4 0.1 1 45 6 6 ASN H H 8.44 0.02 1 46 6 6 ASN HA H 4.75 0.02 1 47 6 6 ASN HB2 H 2.95 0.02 2 48 6 6 ASN HB3 H 2.95 0.02 2 49 6 6 ASN HD21 H 7.69 0.02 1 50 6 6 ASN HD22 H 6.99 0.02 1 51 6 6 ASN C C 176.24 0.05 1 52 6 6 ASN CA C 53.77 0.05 1 53 6 6 ASN CB C 38.76 0.05 1 54 6 6 ASN N N 119.7 0.1 1 55 6 6 ASN ND2 N 112.6 0.1 1 56 7 7 GLY H H 8.56 0.02 1 57 7 7 GLY HA2 H 4.04 0.02 2 58 7 7 GLY HA3 H 4.04 0.02 2 59 7 7 GLY C C 174.52 0.05 1 60 7 7 GLY CA C 45.87 0.05 1 61 7 7 GLY N N 108.7 0.1 1 62 8 8 ARG H H 8.07 0.02 1 63 8 8 ARG HA H 4.41 0.02 1 64 8 8 ARG HB2 H 1.88 0.02 1 65 8 8 ARG HB3 H 1.95 0.02 1 66 8 8 ARG HG2 H 1.68 0.02 1 67 8 8 ARG HG3 H 1.72 0.02 1 68 8 8 ARG HD2 H 3.28 0.02 2 69 8 8 ARG HD3 H 3.28 0.02 2 70 8 8 ARG C C 176.42 0.05 1 71 8 8 ARG CA C 56.41 0.05 1 72 8 8 ARG CB C 30.80 0.05 1 73 8 8 ARG CG C 27.27 0.05 1 74 8 8 ARG N N 120.3 0.1 1 75 9 9 ARG H H 8.40 0.02 1 76 9 9 ARG HA H 4.47 0.02 1 77 9 9 ARG HB2 H 1.88 0.02 1 78 9 9 ARG HB3 H 1.95 0.02 1 79 9 9 ARG HG2 H 1.69 0.02 1 80 9 9 ARG HG3 H 1.74 0.02 1 81 9 9 ARG HD2 H 3.29 0.02 2 82 9 9 ARG HD3 H 3.29 0.02 2 83 9 9 ARG C C 176.39 0.05 1 84 9 9 ARG CA C 56.22 0.05 1 85 9 9 ARG CB C 30.82 0.05 1 86 9 9 ARG CG C 27.27 0.05 1 87 9 9 ARG N N 122.3 0.1 1 88 10 10 VAL H H 8.22 0.02 1 89 10 10 VAL HA H 4.20 0.02 1 90 10 10 VAL HB H 2.16 0.02 1 91 10 10 VAL HG1 H 1.03 0.02 2 92 10 10 VAL HG2 H 1.03 0.02 2 93 10 10 VAL C C 176.67 0.05 1 94 10 10 VAL CA C 62.62 0.05 1 95 10 10 VAL CB C 32.83 0.05 1 96 10 10 VAL CG1 C 20.94 0.05 2 97 10 10 VAL CG2 C 20.94 0.05 2 98 10 10 VAL N N 121.2 0.1 1 99 11 11 GLY H H 8.57 0.02 1 100 11 11 GLY HA2 H 4.04 0.02 2 101 11 11 GLY HA3 H 4.04 0.02 2 102 11 11 GLY C C 174.11 0.05 1 103 11 11 GLY CA C 45.36 0.05 1 104 11 11 GLY N N 112.4 0.1 1 105 12 12 MET H H 8.27 0.02 1 106 12 12 MET HA H 4.59 0.02 1 107 12 12 MET HB2 H 2.07 0.02 1 108 12 12 MET HB3 H 2.18 0.02 1 109 12 12 MET HG2 H 2.57 0.02 1 110 12 12 MET HG3 H 2.64 0.02 1 111 12 12 MET C C 176.44 0.05 1 112 12 12 MET CA C 55.57 0.05 1 113 12 12 MET CB C 33.19 0.05 1 114 12 12 MET CG C 32.25 0.05 1 115 12 12 MET N N 120.1 0.1 1 116 13 13 VAL H H 8.25 0.02 1 117 13 13 VAL HA H 4.22 0.02 1 118 13 13 VAL HB H 2.17 0.02 1 119 13 13 VAL HG1 H 1.03 0.02 2 120 13 13 VAL HG2 H 1.03 0.02 2 121 13 13 VAL C C 176.56 0.05 1 122 13 13 VAL CA C 62.67 0.05 1 123 13 13 VAL CB C 32.75 0.05 1 124 13 13 VAL CG1 C 20.80 0.05 2 125 13 13 VAL CG2 C 20.80 0.05 2 126 13 13 VAL N N 121.0 0.1 1 127 14 14 GLY H H 8.54 0.02 1 128 14 14 GLY C C 173.69 0.05 1 129 14 14 GLY CA C 45.23 0.05 1 130 14 14 GLY N N 112.5 0.1 1 131 15 15 ASP H H 8.35 0.02 1 132 15 15 ASP HA H 4.73 0.02 1 133 15 15 ASP HB2 H 2.68 0.02 1 134 15 15 ASP HB3 H 2.80 0.02 1 135 15 15 ASP C C 176.47 0.05 1 136 15 15 ASP CA C 54.28 0.05 1 137 15 15 ASP CB C 41.45 0.05 1 138 15 15 ASP N N 120.8 0.1 1 139 16 16 VAL H H 8.30 0.02 1 140 16 16 VAL HA H 4.13 0.02 1 141 16 16 VAL HB H 2.00 0.02 1 142 16 16 VAL HG1 H 0.88 0.02 1 143 16 16 VAL HG2 H 0.82 0.02 1 144 16 16 VAL C C 176.26 0.05 1 145 16 16 VAL CA C 62.65 0.05 1 146 16 16 VAL CB C 32.27 0.05 1 147 16 16 VAL CG1 C 20.78 0.05 1 148 16 16 VAL CG2 C 21.46 0.05 1 149 16 16 VAL N N 121.2 0.1 1 150 17 17 ARG H H 8.56 0.02 1 151 17 17 ARG HA H 4.52 0.02 1 152 17 17 ARG HB2 H 1.85 0.02 1 153 17 17 ARG HB3 H 1.96 0.02 1 154 17 17 ARG HG2 H 1.72 0.02 2 155 17 17 ARG HG3 H 1.72 0.02 2 156 17 17 ARG HD2 H 3.31 0.02 2 157 17 17 ARG HD3 H 3.31 0.02 2 158 17 17 ARG C C 176.09 0.05 1 159 17 17 ARG CA C 56.09 0.05 1 160 17 17 ARG CB C 31.24 0.05 1 161 17 17 ARG CG C 27.01 0.05 1 162 17 17 ARG N N 124.6 0.1 1 163 18 18 ASP H H 8.39 0.02 1 164 18 18 ASP HA H 4.66 0.02 1 165 18 18 ASP HB2 H 2.66 0.02 1 166 18 18 ASP HB3 H 2.83 0.02 1 167 18 18 ASP C C 175.60 0.05 1 168 18 18 ASP CA C 54.50 0.05 1 169 18 18 ASP CB C 41.25 0.05 1 170 18 18 ASP N N 121.2 0.1 1 171 19 19 ALA H H 8.17 0.02 1 172 19 19 ALA HA H 4.62 0.02 1 173 19 19 ALA HB H 1.30 0.02 1 174 19 19 ALA CA C 50.59 0.05 1 175 19 19 ALA CB C 18.07 0.05 1 176 19 19 ALA N N 125.1 0.1 1 177 20 20 PRO HA H 3.84 0.02 1 178 20 20 PRO HB2 H 1.78 0.02 2 179 20 20 PRO HB3 H 1.78 0.02 2 180 20 20 PRO HG2 H 2.07 0.02 1 181 20 20 PRO HG3 H 2.20 0.02 1 182 20 20 PRO HD2 H 3.95 0.02 1 183 20 20 PRO HD3 H 4.00 0.02 1 184 20 20 PRO C C 176.71 0.05 1 185 20 20 PRO CA C 63.28 0.05 1 186 20 20 PRO CB C 32.26 0.05 1 187 20 20 PRO CG C 27.17 0.05 1 188 20 20 PRO CD C 50.75 0.05 1 189 21 21 ALA H H 8.55 0.02 1 190 21 21 ALA HA H 4.45 0.02 1 191 21 21 ALA HB H 1.53 0.02 1 192 21 21 ALA C C 178.52 0.05 1 193 21 21 ALA CA C 52.77 0.05 1 194 21 21 ALA CB C 19.32 0.05 1 195 21 21 ALA N N 124.7 0.1 1 196 22 22 GLY H H 8.68 0.02 1 197 22 22 GLY C C 174.92 0.05 1 198 22 22 GLY CA C 45.43 0.05 1 199 22 22 GLY N N 109.1 0.1 1 200 23 23 HIS H H 8.45 0.02 1 201 23 23 HIS HA H 4.61 0.02 1 202 23 23 HIS HB2 H 3.21 0.02 1 203 23 23 HIS HB3 H 3.33 0.02 1 204 23 23 HIS C C 175.70 0.05 1 205 23 23 HIS CA C 56.89 0.05 1 206 23 23 HIS CB C 30.32 0.05 1 207 23 23 HIS N N 119.6 0.1 1 208 24 24 GLU H H 9.22 0.02 1 209 24 24 GLU HA H 4.19 0.02 1 210 24 24 GLU HB2 H 2.04 0.02 2 211 24 24 GLU HB3 H 2.04 0.02 2 212 24 24 GLU HG2 H 2.33 0.02 1 213 24 24 GLU HG3 H 2.37 0.02 1 214 24 24 GLU C C 175.80 0.05 1 215 24 24 GLU CA C 58.33 0.05 1 216 24 24 GLU CB C 28.91 0.05 1 217 24 24 GLU CG C 36.12 0.05 1 218 24 24 GLU N N 120.5 0.1 1 219 25 25 ASN H H 8.34 0.02 1 220 25 25 ASN HA H 4.96 0.02 1 221 25 25 ASN HB2 H 2.82 0.02 1 222 25 25 ASN HB3 H 3.01 0.02 1 223 25 25 ASN HD21 H 7.68 0.02 1 224 25 25 ASN HD22 H 7.02 0.02 1 225 25 25 ASN C C 175.09 0.05 1 226 25 25 ASN CA C 53.05 0.05 1 227 25 25 ASN CB C 39.47 0.05 1 228 25 25 ASN N N 117.0 0.1 1 229 25 25 ASN ND2 N 113.2 0.1 1 230 26 26 ASP H H 8.02 0.02 1 231 26 26 ASP HA H 4.59 0.02 1 232 26 26 ASP HB2 H 2.74 0.02 1 233 26 26 ASP HB3 H 2.83 0.02 1 234 26 26 ASP C C 176.55 0.05 1 235 26 26 ASP CA C 54.26 0.05 1 236 26 26 ASP CB C 41.13 0.05 1 237 26 26 ASP N N 122.2 0.1 1 238 27 27 LEU H H 8.45 0.02 1 239 27 27 LEU HA H 4.08 0.02 1 240 27 27 LEU HB2 H 1.68 0.02 1 241 27 27 LEU HB3 H 1.86 0.02 1 242 27 27 LEU HG H 1.87 0.02 1 243 27 27 LEU HD1 H 1.06 0.02 1 244 27 27 LEU HD2 H 1.00 0.02 1 245 27 27 LEU C C 179.64 0.05 1 246 27 27 LEU CA C 58.32 0.05 1 247 27 27 LEU CB C 41.52 0.05 1 248 27 27 LEU CG C 27.28 0.05 1 249 27 27 LEU CD1 C 24.86 0.05 1 250 27 27 LEU CD2 C 23.36 0.05 1 251 27 27 LEU N N 124.2 0.1 1 252 28 28 GLU H H 8.58 0.02 1 253 28 28 GLU HA H 4.09 0.02 1 254 28 28 GLU HB2 H 2.10 0.02 1 255 28 28 GLU HB3 H 2.23 0.02 1 256 28 28 GLU HG2 H 2.34 0.02 1 257 28 28 GLU HG3 H 2.43 0.02 1 258 28 28 GLU C C 179.02 0.05 1 259 28 28 GLU CA C 59.47 0.05 1 260 28 28 GLU CB C 29.30 0.05 1 261 28 28 GLU CG C 36.91 0.05 1 262 28 28 GLU N N 118.7 0.1 1 263 29 29 ALA H H 7.75 0.02 1 264 29 29 ALA HA H 3.72 0.02 1 265 29 29 ALA HB H 1.06 0.02 1 266 29 29 ALA C C 178.97 0.05 1 267 29 29 ALA CA C 55.12 0.05 1 268 29 29 ALA CB C 18.62 0.05 1 269 29 29 ALA N N 122.7 0.1 1 270 30 30 ILE H H 8.03 0.02 1 271 30 30 ILE HA H 3.36 0.02 1 272 30 30 ILE HB H 1.87 0.02 1 273 30 30 ILE HG12 H 1.19 0.02 1 274 30 30 ILE HG2 H 0.90 0.02 1 275 30 30 ILE HD1 H 1.02 0.02 1 276 30 30 ILE C C 177.78 0.05 1 277 30 30 ILE CA C 65.90 0.05 1 278 30 30 ILE CB C 38.30 0.05 1 279 30 30 ILE CG1 C 30.37 0.05 1 280 30 30 ILE CG2 C 17.11 0.05 1 281 30 30 ILE N N 118.2 0.1 1 282 31 31 GLU H H 7.99 0.02 1 283 31 31 GLU HA H 3.95 0.02 1 284 31 31 GLU HB2 H 2.06 0.02 1 285 31 31 GLU HB3 H 2.12 0.02 1 286 31 31 GLU HG2 H 2.36 0.02 2 287 31 31 GLU HG3 H 2.36 0.02 2 288 31 31 GLU C C 180.30 0.05 1 289 31 31 GLU CA C 59.30 0.05 1 290 31 31 GLU CB C 29.06 0.05 1 291 31 31 GLU CG C 36.05 0.05 1 292 31 31 GLU N N 118.3 0.1 1 293 32 32 LEU H H 7.83 0.02 1 294 32 32 LEU HA H 4.18 0.02 1 295 32 32 LEU HB2 H 1.47 0.02 1 296 32 32 LEU HB3 H 2.00 0.02 1 297 32 32 LEU HG H 1.73 0.02 1 298 32 32 LEU HD1 H 0.56 0.02 1 299 32 32 LEU HD2 H 0.52 0.02 1 300 32 32 LEU C C 178.19 0.05 1 301 32 32 LEU CA C 57.61 0.05 1 302 32 32 LEU CB C 42.81 0.05 1 303 32 32 LEU CG C 27.01 0.05 1 304 32 32 LEU CD1 C 23.81 0.05 1 305 32 32 LEU CD2 C 24.36 0.05 1 306 32 32 LEU N N 121.8 0.1 1 307 33 33 ALA H H 8.06 0.02 1 308 33 33 ALA HA H 3.71 0.02 1 309 33 33 ALA HB H 1.08 0.02 1 310 33 33 ALA C C 179.19 0.05 1 311 33 33 ALA CA C 55.00 0.05 1 312 33 33 ALA CB C 18.88 0.05 1 313 33 33 ALA N N 124.0 0.1 1 314 34 34 ARG H H 8.35 0.02 1 315 34 34 ARG HA H 3.45 0.02 1 316 34 34 ARG HB2 H 1.64 0.02 2 317 34 34 ARG HB3 H 1.64 0.02 2 318 34 34 ARG HG2 H 0.78 0.02 1 319 34 34 ARG HG3 H 1.09 0.02 1 320 34 34 ARG HD2 H 2.99 0.02 1 321 34 34 ARG HD3 H 3.04 0.02 1 322 34 34 ARG C C 180.00 0.05 1 323 34 34 ARG CA C 60.43 0.05 1 324 34 34 ARG CB C 29.85 0.05 1 325 34 34 ARG CG C 28.18 0.05 1 326 34 34 ARG N N 117.9 0.1 1 327 35 35 PHE H H 8.04 0.02 1 328 35 35 PHE HA H 4.40 0.02 1 329 35 35 PHE HB2 H 3.36 0.02 1 330 35 35 PHE HB3 H 3.57 0.02 1 331 35 35 PHE HD1 H 7.31 0.02 3 332 35 35 PHE HD2 H 7.31 0.02 3 333 35 35 PHE HE1 H 7.15 0.02 3 334 35 35 PHE HE2 H 7.15 0.02 3 335 35 35 PHE C C 175.83 0.05 1 336 35 35 PHE CA C 60.37 0.05 1 337 35 35 PHE CB C 37.56 0.05 1 338 35 35 PHE CE1 C 131.40 0.05 3 339 35 35 PHE CE2 C 131.40 0.05 3 340 35 35 PHE N N 122.5 0.1 1 341 36 36 ALA H H 8.22 0.02 1 342 36 36 ALA HA H 3.67 0.02 1 343 36 36 ALA HB H 1.72 0.02 1 344 36 36 ALA C C 178.04 0.05 1 345 36 36 ALA CA C 55.35 0.05 1 346 36 36 ALA CB C 18.16 0.05 1 347 36 36 ALA N N 122.1 0.1 1 348 37 37 VAL H H 7.66 0.02 1 349 37 37 VAL HA H 3.10 0.02 1 350 37 37 VAL HB H 2.18 0.02 1 351 37 37 VAL HG1 H 1.28 0.02 1 352 37 37 VAL HG2 H 0.89 0.02 1 353 37 37 VAL C C 176.72 0.05 1 354 37 37 VAL CA C 66.50 0.05 1 355 37 37 VAL CB C 31.93 0.05 1 356 37 37 VAL CG1 C 23.79 0.05 1 357 37 37 VAL CG2 C 22.28 0.05 1 358 37 37 VAL N N 115.1 0.1 1 359 38 38 ALA H H 8.03 0.02 1 360 38 38 ALA HA H 3.68 0.02 1 361 38 38 ALA HB H 1.72 0.02 1 362 38 38 ALA C C 181.31 0.05 1 363 38 38 ALA CA C 55.45 0.05 1 364 38 38 ALA CB C 18.16 0.05 1 365 38 38 ALA N N 122.0 0.1 1 366 39 39 GLU H H 8.73 0.02 1 367 39 39 GLU HA H 3.99 0.02 1 368 39 39 GLU HB2 H 1.70 0.02 2 369 39 39 GLU HB3 H 1.70 0.02 2 370 39 39 GLU HG2 H 1.54 0.02 1 371 39 39 GLU HG3 H 1.67 0.02 1 372 39 39 GLU C C 179.23 0.05 1 373 39 39 GLU CA C 58.43 0.05 1 374 39 39 GLU CB C 29.92 0.05 1 375 39 39 GLU CG C 36.62 0.05 1 376 39 39 GLU N N 120.5 0.1 1 377 40 40 HIS H H 8.05 0.02 1 378 40 40 HIS HA H 3.99 0.02 1 379 40 40 HIS HB2 H 2.02 0.02 1 380 40 40 HIS HB3 H 2.32 0.02 1 381 40 40 HIS HD2 H 6.26 0.02 1 382 40 40 HIS C C 179.74 0.05 1 383 40 40 HIS CA C 60.23 0.05 1 384 40 40 HIS CB C 30.04 0.05 1 385 40 40 HIS CD2 C 117.67 0.05 1 386 40 40 HIS N N 121.7 0.1 1 387 41 41 ASN H H 8.76 0.02 1 388 41 41 ASN HA H 4.27 0.02 1 389 41 41 ASN HB2 H 2.96 0.02 2 390 41 41 ASN HB3 H 2.96 0.02 2 391 41 41 ASN HD21 H 7.91 0.02 1 392 41 41 ASN HD22 H 7.17 0.02 1 393 41 41 ASN C C 178.86 0.05 1 394 41 41 ASN CA C 55.68 0.05 1 395 41 41 ASN CB C 37.46 0.05 1 396 41 41 ASN N N 121.0 0.1 1 397 41 41 ASN ND2 N 107.9 0.1 1 398 42 42 SER H H 8.23 0.02 1 399 42 42 SER HB2 H 4.06 0.02 2 400 42 42 SER HB3 H 4.06 0.02 2 401 42 42 SER C C 176.31 0.05 1 402 42 42 SER CA C 61.09 0.05 1 403 42 42 SER CB C 62.89 0.05 1 404 42 42 SER N N 115.8 0.1 1 405 43 43 LYS H H 7.75 0.02 1 406 43 43 LYS HA H 4.34 0.02 1 407 43 43 LYS HB2 H 1.96 0.02 2 408 43 43 LYS HB3 H 1.96 0.02 2 409 43 43 LYS HG2 H 1.57 0.02 1 410 43 43 LYS HG3 H 1.67 0.02 1 411 43 43 LYS HD2 H 1.76 0.02 2 412 43 43 LYS HD3 H 1.76 0.02 2 413 43 43 LYS HE2 H 3.07 0.02 1 414 43 43 LYS HE3 H 3.14 0.02 1 415 43 43 LYS C C 178.42 0.05 1 416 43 43 LYS CA C 57.97 0.05 1 417 43 43 LYS CB C 33.81 0.05 1 418 43 43 LYS CG C 25.27 0.05 1 419 43 43 LYS CD C 28.86 0.05 1 420 43 43 LYS CE C 42.05 0.05 1 421 43 43 LYS N N 118.8 0.1 1 422 44 44 THR H H 7.73 0.02 1 423 44 44 THR HA H 4.53 0.02 1 424 44 44 THR HB H 4.22 0.02 1 425 44 44 THR HG2 H 1.02 0.02 1 426 44 44 THR C C 175.35 0.05 1 427 44 44 THR CA C 61.82 0.05 1 428 44 44 THR CB C 71.43 0.05 1 429 44 44 THR N N 106.2 0.1 1 430 45 45 ASN H H 8.41 0.02 1 431 45 45 ASN HA H 4.65 0.02 1 432 45 45 ASN HB2 H 2.87 0.02 1 433 45 45 ASN HB3 H 3.22 0.02 1 434 45 45 ASN HD21 H 7.58 0.02 1 435 45 45 ASN HD22 H 6.86 0.02 1 436 45 45 ASN C C 174.98 0.05 1 437 45 45 ASN CA C 54.41 0.05 1 438 45 45 ASN CB C 37.42 0.05 1 439 45 45 ASN N N 119.8 0.1 1 440 45 45 ASN ND2 N 112.0 0.1 1 441 46 46 ALA H H 7.44 0.02 1 442 46 46 ALA HA H 4.25 0.02 1 443 46 46 ALA HB H 1.54 0.02 1 444 46 46 ALA C C 176.56 0.05 1 445 46 46 ALA CA C 53.25 0.05 1 446 46 46 ALA CB C 20.04 0.05 1 447 46 46 ALA N N 119.3 0.1 1 448 47 47 MET H H 8.18 0.02 1 449 47 47 MET HA H 4.15 0.02 1 450 47 47 MET HB2 H 2.13 0.02 1 451 47 47 MET HB3 H 2.24 0.02 1 452 47 47 MET HG2 H 2.46 0.02 1 453 47 47 MET HG3 H 2.55 0.02 1 454 47 47 MET C C 175.59 0.05 1 455 47 47 MET CA C 54.96 0.05 1 456 47 47 MET CB C 30.84 0.05 1 457 47 47 MET CG C 32.13 0.05 1 458 47 47 MET N N 114.5 0.1 1 459 48 48 LEU H H 8.66 0.02 1 460 48 48 LEU HA H 4.64 0.02 1 461 48 48 LEU HB2 H 1.05 0.02 1 462 48 48 LEU HB3 H 1.90 0.02 1 463 48 48 LEU HG H 1.90 0.02 1 464 48 48 LEU HD1 H 0.98 0.02 1 465 48 48 LEU HD2 H 0.67 0.02 1 466 48 48 LEU C C 178.21 0.05 1 467 48 48 LEU CA C 54.67 0.05 1 468 48 48 LEU CB C 43.28 0.05 1 469 48 48 LEU CG C 26.48 0.05 1 470 48 48 LEU CD1 C 22.60 0.05 1 471 48 48 LEU CD2 C 26.80 0.05 1 472 48 48 LEU N N 118.0 0.1 1 473 49 49 GLU H H 8.65 0.02 1 474 49 49 GLU HA H 4.82 0.02 1 475 49 49 GLU HB2 H 2.01 0.02 1 476 49 49 GLU HB3 H 2.13 0.02 1 477 49 49 GLU HG2 H 2.25 0.02 1 478 49 49 GLU HG3 H 2.38 0.02 1 479 49 49 GLU C C 176.30 0.05 1 480 49 49 GLU CA C 54.54 0.05 1 481 49 49 GLU CB C 32.58 0.05 1 482 49 49 GLU CG C 36.07 0.05 1 483 49 49 GLU N N 120.3 0.1 1 484 50 50 PHE H H 9.46 0.02 1 485 50 50 PHE HA H 4.04 0.02 1 486 50 50 PHE HB2 H 3.01 0.02 1 487 50 50 PHE HB3 H 3.16 0.02 1 488 50 50 PHE HD1 H 7.03 0.02 3 489 50 50 PHE HD2 H 7.03 0.02 3 490 50 50 PHE HE1 H 7.13 0.02 3 491 50 50 PHE HE2 H 7.13 0.02 3 492 50 50 PHE HZ H 7.27 0.02 1 493 50 50 PHE C C 173.85 0.05 1 494 50 50 PHE CA C 60.82 0.05 1 495 50 50 PHE CB C 39.65 0.05 1 496 50 50 PHE CD1 C 131.32 0.05 3 497 50 50 PHE CD2 C 131.32 0.05 3 498 50 50 PHE CZ C 130.89 0.05 1 499 50 50 PHE N N 126.1 0.1 1 500 51 51 GLU H H 8.08 0.02 1 501 51 51 GLU HA H 4.54 0.02 1 502 51 51 GLU HB2 H 1.68 0.02 1 503 51 51 GLU HB3 H 1.77 0.02 1 504 51 51 GLU HG2 H 2.03 0.02 1 505 51 51 GLU HG3 H 2.19 0.02 1 506 51 51 GLU C C 174.86 0.05 1 507 51 51 GLU CA C 57.91 0.05 1 508 51 51 GLU CB C 32.05 0.05 1 509 51 51 GLU CG C 36.79 0.05 1 510 51 51 GLU N N 126.7 0.1 1 511 52 52 ARG H H 7.36 0.02 1 512 52 52 ARG HA H 4.36 0.02 1 513 52 52 ARG HB2 H 1.67 0.02 1 514 52 52 ARG HB3 H 1.78 0.02 1 515 52 52 ARG HG2 H 1.39 0.02 2 516 52 52 ARG HG3 H 1.39 0.02 2 517 52 52 ARG HD2 H 3.16 0.02 1 518 52 52 ARG HD3 H 3.22 0.02 1 519 52 52 ARG C C 173.66 0.05 1 520 52 52 ARG CA C 55.64 0.05 1 521 52 52 ARG CB C 33.62 0.05 1 522 52 52 ARG CG C 27.01 0.05 1 523 52 52 ARG N N 112.9 0.1 1 524 53 53 LEU H H 9.46 0.02 1 525 53 53 LEU HA H 4.71 0.02 1 526 53 53 LEU HB2 H 1.47 0.02 1 527 53 53 LEU HB3 H 2.22 0.02 1 528 53 53 LEU HG H 1.53 0.02 1 529 53 53 LEU HD1 H 1.06 0.02 1 530 53 53 LEU HD2 H 0.89 0.02 1 531 53 53 LEU C C 175.01 0.05 1 532 53 53 LEU CA C 54.72 0.05 1 533 53 53 LEU CB C 43.16 0.05 1 534 53 53 LEU CG C 27.69 0.05 1 535 53 53 LEU CD1 C 24.69 0.05 1 536 53 53 LEU CD2 C 26.46 0.05 1 537 53 53 LEU N N 126.0 0.1 1 538 54 54 VAL H H 8.76 0.02 1 539 54 54 VAL HA H 4.13 0.02 1 540 54 54 VAL HB H 1.90 0.02 1 541 54 54 VAL HG1 H 1.03 0.02 1 542 54 54 VAL HG2 H 0.92 0.02 1 543 54 54 VAL C C 175.78 0.05 1 544 54 54 VAL CA C 64.06 0.05 1 545 54 54 VAL CB C 33.12 0.05 1 546 54 54 VAL CG1 C 20.66 0.05 1 547 54 54 VAL CG2 C 21.83 0.05 1 548 54 54 VAL N N 125.2 0.1 1 549 55 55 LYS H H 7.72 0.02 1 550 55 55 LYS HA H 4.84 0.02 1 551 55 55 LYS HB2 H 1.88 0.02 1 552 55 55 LYS HB3 H 1.95 0.02 1 553 55 55 LYS HG2 H 1.57 0.02 2 554 55 55 LYS HG3 H 1.57 0.02 2 555 55 55 LYS HD2 H 1.79 0.02 2 556 55 55 LYS HD3 H 1.79 0.02 2 557 55 55 LYS HE2 H 3.00 0.02 1 558 55 55 LYS HE3 H 3.02 0.02 1 559 55 55 LYS C C 174.23 0.05 1 560 55 55 LYS CA C 56.10 0.05 1 561 55 55 LYS CB C 36.55 0.05 1 562 55 55 LYS CG C 25.08 0.05 1 563 55 55 LYS CD C 29.16 0.05 1 564 55 55 LYS CE C 42.00 0.05 1 565 55 55 LYS N N 117.1 0.1 1 566 56 56 VAL H H 8.88 0.02 1 567 56 56 VAL HA H 5.21 0.02 1 568 56 56 VAL HB H 2.13 0.02 1 569 56 56 VAL HG1 H 0.96 0.02 1 570 56 56 VAL HG2 H 0.94 0.02 1 571 56 56 VAL C C 173.27 0.05 1 572 56 56 VAL CA C 60.54 0.05 1 573 56 56 VAL CB C 35.31 0.05 1 574 56 56 VAL CG1 C 21.19 0.05 2 575 56 56 VAL CG2 C 21.19 0.05 2 576 56 56 VAL N N 121.9 0.1 1 577 57 57 ARG H H 8.69 0.02 1 578 57 57 ARG HA H 5.04 0.02 1 579 57 57 ARG HB2 H 1.70 0.02 1 580 57 57 ARG HB3 H 2.35 0.02 1 581 57 57 ARG C C 174.15 0.05 1 582 57 57 ARG CA C 54.98 0.05 1 583 57 57 ARG CB C 34.14 0.05 1 584 57 57 ARG N N 125.6 0.1 1 585 58 58 HIS H H 9.19 0.02 1 586 58 58 HIS HA H 5.38 0.02 1 587 58 58 HIS HB2 H 2.98 0.02 1 588 58 58 HIS HB3 H 3.13 0.02 1 589 58 58 HIS HD2 H 7.14 0.02 1 590 58 58 HIS C C 173.99 0.05 1 591 58 58 HIS CA C 54.32 0.05 1 592 58 58 HIS CB C 31.74 0.05 1 593 58 58 HIS N N 122.0 0.1 1 594 59 59 GLN H H 9.03 0.02 1 595 59 59 GLN HE21 H 7.94 0.02 1 596 59 59 GLN HE22 H 7.18 0.02 1 597 59 59 GLN C C 174.24 0.05 1 598 59 59 GLN CA C 54.44 0.05 1 599 59 59 GLN CB C 32.06 0.05 1 600 59 59 GLN N N 124.0 0.1 1 601 59 59 GLN NE2 N 112.0 0.1 1 602 60 60 VAL H H 9.07 0.02 1 603 60 60 VAL HA H 4.44 0.02 1 604 60 60 VAL HB H 2.17 0.02 1 605 60 60 VAL HG1 H 1.15 0.02 1 606 60 60 VAL HG2 H 1.12 0.02 1 607 60 60 VAL C C 176.43 0.05 1 608 60 60 VAL CA C 63.89 0.05 1 609 60 60 VAL CB C 31.93 0.05 1 610 60 60 VAL CG1 C 21.21 0.05 2 611 60 60 VAL CG2 C 21.21 0.05 2 612 60 60 VAL N N 129.3 0.1 1 613 61 61 VAL H H 8.90 0.02 1 614 61 61 VAL HA H 4.60 0.02 1 615 61 61 VAL HB H 2.05 0.02 1 616 61 61 VAL HG1 H 0.83 0.02 1 617 61 61 VAL HG2 H 0.79 0.02 1 618 61 61 VAL C C 173.95 0.05 1 619 61 61 VAL CA C 61.74 0.05 1 620 61 61 VAL CB C 34.17 0.05 1 621 61 61 VAL CG1 C 21.08 0.05 2 622 61 61 VAL CG2 C 21.08 0.05 2 623 61 61 VAL N N 128.1 0.1 1 624 62 62 ALA H H 8.26 0.02 1 625 62 62 ALA HA H 5.34 0.02 1 626 62 62 ALA HB H 1.66 0.02 1 627 62 62 ALA C C 176.47 0.05 1 628 62 62 ALA CA C 51.46 0.05 1 629 62 62 ALA CB C 21.84 0.05 1 630 62 62 ALA N N 127.7 0.1 1 631 63 63 GLY H H 8.75 0.02 1 632 63 63 GLY HA2 H 4.27 0.02 1 633 63 63 GLY HA3 H 5.00 0.02 1 634 63 63 GLY C C 172.19 0.05 1 635 63 63 GLY CA C 45.33 0.05 1 636 63 63 GLY N N 108.2 0.1 1 637 64 64 THR H H 8.62 0.02 1 638 64 64 THR HA H 5.04 0.02 1 639 64 64 THR HB H 3.74 0.02 1 640 64 64 THR HG2 H 0.58 0.02 1 641 64 64 THR C C 172.29 0.05 1 642 64 64 THR CA C 61.56 0.05 1 643 64 64 THR CB C 71.70 0.05 1 644 64 64 THR N N 116.7 0.1 1 645 65 65 MET H H 9.67 0.02 1 646 65 65 MET HA H 5.54 0.02 1 647 65 65 MET HB2 H 1.87 0.02 2 648 65 65 MET HB3 H 1.87 0.02 2 649 65 65 MET HG2 H 2.41 0.02 1 650 65 65 MET HG3 H 2.51 0.02 1 651 65 65 MET C C 174.59 0.05 1 652 65 65 MET CA C 53.01 0.05 1 653 65 65 MET CB C 32.97 0.05 1 654 65 65 MET CG C 31.95 0.05 1 655 65 65 MET N N 126.9 0.1 1 656 66 66 HIS H H 9.69 0.02 1 657 66 66 HIS HA H 5.83 0.02 1 658 66 66 HIS HB2 H 3.31 0.02 1 659 66 66 HIS HB3 H 3.49 0.02 1 660 66 66 HIS C C 174.47 0.05 1 661 66 66 HIS CA C 55.12 0.05 1 662 66 66 HIS CB C 32.67 0.05 1 663 66 66 HIS N N 129.1 0.1 1 664 67 67 HIS H H 9.09 0.02 1 665 67 67 HIS HA H 5.19 0.02 1 666 67 67 HIS HB2 H 3.06 0.02 2 667 67 67 HIS HB3 H 3.06 0.02 2 668 67 67 HIS C C 175.29 0.05 1 669 67 67 HIS CA C 54.55 0.05 1 670 67 67 HIS CB C 32.09 0.05 1 671 67 67 HIS N N 123.4 0.1 1 672 68 68 PHE H H 9.40 0.02 1 673 68 68 PHE HA H 5.82 0.02 1 674 68 68 PHE HB2 H 3.12 0.02 1 675 68 68 PHE HB3 H 3.26 0.02 1 676 68 68 PHE HD1 H 7.23 0.02 3 677 68 68 PHE HD2 H 7.23 0.02 3 678 68 68 PHE HE1 H 7.25 0.02 3 679 68 68 PHE HE2 H 7.25 0.02 3 680 68 68 PHE C C 175.70 0.05 1 681 68 68 PHE CA C 54.96 0.05 1 682 68 68 PHE CB C 42.50 0.05 1 683 68 68 PHE N N 122.5 0.1 1 684 69 69 THR H H 9.14 0.02 1 685 69 69 THR HA H 5.36 0.02 1 686 69 69 THR HB H 4.08 0.02 1 687 69 69 THR HG2 H 1.23 0.02 1 688 69 69 THR C C 174.22 0.05 1 689 69 69 THR CA C 62.68 0.05 1 690 69 69 THR CB C 68.61 0.05 1 691 69 69 THR N N 120.0 0.1 1 692 70 70 VAL H H 9.91 0.02 1 693 70 70 VAL HA H 5.00 0.02 1 694 70 70 VAL HB H 2.16 0.02 1 695 70 70 VAL HG1 H 1.14 0.02 1 696 70 70 VAL HG2 H 1.06 0.02 1 697 70 70 VAL C C 172.78 0.05 1 698 70 70 VAL CA C 59.59 0.05 1 699 70 70 VAL CB C 35.31 0.05 1 700 70 70 VAL CG1 C 22.87 0.05 1 701 70 70 VAL CG2 C 21.38 0.05 1 702 70 70 VAL N N 123.9 0.1 1 703 71 71 GLN H H 9.41 0.02 1 704 71 71 GLN HA H 5.39 0.02 1 705 71 71 GLN HB2 H 1.85 0.02 1 706 71 71 GLN HB3 H 2.03 0.02 1 707 71 71 GLN HG2 H 2.16 0.02 2 708 71 71 GLN HG3 H 2.16 0.02 2 709 71 71 GLN HE21 H 7.90 0.02 1 710 71 71 GLN HE22 H 7.14 0.02 1 711 71 71 GLN C C 175.41 0.05 1 712 71 71 GLN CA C 54.51 0.05 1 713 71 71 GLN CB C 31.35 0.05 1 714 71 71 GLN CG C 34.61 0.05 1 715 71 71 GLN N N 125.4 0.1 1 716 71 71 GLN NE2 N 113.9 0.1 1 717 72 72 VAL H H 9.33 0.02 1 718 72 72 VAL HA H 5.31 0.02 1 719 72 72 VAL HB H 2.21 0.02 1 720 72 72 VAL HG1 H 1.07 0.02 1 721 72 72 VAL HG2 H 0.95 0.02 1 722 72 72 VAL C C 173.79 0.05 1 723 72 72 VAL CA C 58.01 0.05 1 724 72 72 VAL CB C 34.74 0.05 1 725 72 72 VAL CG1 C 20.51 0.05 1 726 72 72 VAL CG2 C 21.89 0.05 1 727 72 72 VAL N N 120.8 0.1 1 728 73 73 LYS H H 9.18 0.02 1 729 73 73 LYS HA H 5.13 0.02 1 730 73 73 LYS HB2 H 1.80 0.02 1 731 73 73 LYS HB3 H 1.85 0.02 1 732 73 73 LYS HG2 H 1.41 0.02 1 733 73 73 LYS HG3 H 1.57 0.02 1 734 73 73 LYS HD2 H 1.73 0.02 1 735 73 73 LYS HD3 H 1.79 0.02 1 736 73 73 LYS HE2 H 3.02 0.02 2 737 73 73 LYS HE3 H 3.02 0.02 2 738 73 73 LYS C C 177.09 0.05 1 739 73 73 LYS CA C 54.96 0.05 1 740 73 73 LYS CB C 34.74 0.05 1 741 73 73 LYS CG C 24.77 0.05 1 742 73 73 LYS CD C 29.47 0.05 1 743 73 73 LYS CE C 41.80 0.05 1 744 73 73 LYS N N 120.9 0.1 1 745 74 74 GLU H H 8.91 0.02 1 746 74 74 GLU HA H 4.62 0.02 1 747 74 74 GLU HB2 H 2.08 0.02 1 748 74 74 GLU HB3 H 2.26 0.02 2 749 74 74 GLU HG2 H 2.26 0.02 2 750 74 74 GLU HG3 H 2.34 0.02 1 751 74 74 GLU C C 177.55 0.05 1 752 74 74 GLU CA C 55.33 0.05 1 753 74 74 GLU CB C 31.76 0.05 1 754 74 74 GLU CG C 36.89 0.05 1 755 74 74 GLU N N 124.9 0.1 1 756 75 75 ALA H H 9.17 0.02 1 757 75 75 ALA HA H 4.28 0.02 1 758 75 75 ALA HB H 1.57 0.02 1 759 75 75 ALA C C 179.79 0.05 1 760 75 75 ALA CA C 54.86 0.05 1 761 75 75 ALA CB C 18.02 0.05 1 762 75 75 ALA N N 126.3 0.1 1 763 76 76 GLY H H 8.66 0.02 1 764 76 76 GLY C C 175.30 0.05 1 765 76 76 GLY CA C 45.53 0.05 1 766 76 76 GLY N N 107.3 0.1 1 767 77 77 GLY H H 8.25 0.02 1 768 77 77 GLY HA2 H 3.78 0.02 1 769 77 77 GLY HA3 H 4.47 0.02 1 770 77 77 GLY C C 174.57 0.05 1 771 77 77 GLY CA C 45.15 0.05 1 772 77 77 GLY N N 108.2 0.1 1 773 78 78 GLY H H 8.58 0.02 1 774 78 78 GLY HA2 H 3.91 0.02 1 775 78 78 GLY HA3 H 4.20 0.02 1 776 78 78 GLY C C 172.41 0.05 1 777 78 78 GLY CA C 44.97 0.05 1 778 78 78 GLY N N 110.3 0.1 1 779 79 79 LYS H H 8.46 0.02 1 780 79 79 LYS HA H 5.48 0.02 1 781 79 79 LYS HB2 H 1.67 0.02 1 782 79 79 LYS HB3 H 1.87 0.02 1 783 79 79 LYS HG2 H 1.47 0.02 1 784 79 79 LYS HG3 H 1.60 0.02 1 785 79 79 LYS HD2 H 1.68 0.02 2 786 79 79 LYS HD3 H 1.68 0.02 2 787 79 79 LYS HE2 H 3.04 0.02 2 788 79 79 LYS HE3 H 3.04 0.02 2 789 79 79 LYS C C 177.04 0.05 1 790 79 79 LYS CA C 54.88 0.05 1 791 79 79 LYS CB C 34.45 0.05 1 792 79 79 LYS CG C 25.21 0.05 1 793 79 79 LYS CD C 28.86 0.05 1 794 79 79 LYS CE C 42.03 0.05 1 795 79 79 LYS N N 119.7 0.1 1 796 80 80 LYS H H 8.92 0.02 1 797 80 80 LYS HA H 4.82 0.02 1 798 80 80 LYS HB2 H 1.79 0.02 1 799 80 80 LYS HB3 H 1.94 0.02 1 800 80 80 LYS HG2 H 1.40 0.02 1 801 80 80 LYS HG3 H 1.58 0.02 1 802 80 80 LYS HD2 H 1.79 0.02 1 803 80 80 LYS HD3 H 1.86 0.02 1 804 80 80 LYS HE2 H 2.98 0.02 2 805 80 80 LYS HE3 H 2.98 0.02 2 806 80 80 LYS C C 174.59 0.05 1 807 80 80 LYS CA C 54.59 0.05 1 808 80 80 LYS CB C 38.20 0.05 1 809 80 80 LYS CG C 24.82 0.05 1 810 80 80 LYS CD C 28.57 0.05 1 811 80 80 LYS CE C 41.81 0.05 1 812 80 80 LYS N N 122.8 0.1 1 813 81 81 LEU H H 8.52 0.02 1 814 81 81 LEU HA H 5.57 0.02 1 815 81 81 LEU HB2 H 1.14 0.02 1 816 81 81 LEU HB3 H 1.74 0.02 1 817 81 81 LEU HG H 1.65 0.02 1 818 81 81 LEU HD1 H 0.92 0.02 1 819 81 81 LEU HD2 H 0.89 0.02 1 820 81 81 LEU C C 176.45 0.05 1 821 81 81 LEU CA C 53.51 0.05 1 822 81 81 LEU CB C 44.16 0.05 1 823 81 81 LEU CG C 27.00 0.05 1 824 81 81 LEU CD1 C 25.39 0.05 1 825 81 81 LEU CD2 C 23.96 0.05 1 826 81 81 LEU N N 121.6 0.1 1 827 82 82 TYR H H 9.26 0.02 1 828 82 82 TYR HA H 5.00 0.02 1 829 82 82 TYR HB2 H 1.52 0.02 1 830 82 82 TYR HB3 H 2.09 0.02 1 831 82 82 TYR HD1 H 6.49 0.02 3 832 82 82 TYR HD2 H 6.49 0.02 3 833 82 82 TYR HE1 H 6.70 0.02 3 834 82 82 TYR HE2 H 6.70 0.02 3 835 82 82 TYR C C 174.37 0.05 1 836 82 82 TYR CA C 56.33 0.05 1 837 82 82 TYR CB C 43.20 0.05 1 838 82 82 TYR CD1 C 133.69 0.05 3 839 82 82 TYR CD2 C 133.69 0.05 3 840 82 82 TYR CE1 C 117.40 0.05 3 841 82 82 TYR CE2 C 117.40 0.05 3 842 82 82 TYR N N 121.5 0.1 1 843 83 83 GLU H H 9.43 0.02 1 844 83 83 GLU HA H 5.19 0.02 1 845 83 83 GLU HB2 H 2.31 0.02 2 846 83 83 GLU HB3 H 2.31 0.02 2 847 83 83 GLU HG2 H 1.84 0.02 1 848 83 83 GLU HG3 H 2.48 0.02 1 849 83 83 GLU C C 175.82 0.05 1 850 83 83 GLU CA C 54.41 0.05 1 851 83 83 GLU CB C 31.72 0.05 1 852 83 83 GLU CG C 35.30 0.05 1 853 83 83 GLU N N 120.4 0.1 1 854 84 84 ALA H H 9.72 0.02 1 855 84 84 ALA HA H 5.58 0.02 1 856 84 84 ALA HB H 1.44 0.02 1 857 84 84 ALA C C 175.99 0.05 1 858 84 84 ALA CA C 49.53 0.05 1 859 84 84 ALA CB C 23.67 0.05 1 860 84 84 ALA N N 129.7 0.1 1 861 85 85 LYS H H 8.55 0.02 1 862 85 85 LYS HA H 5.64 0.02 1 863 85 85 LYS HB2 H 1.77 0.02 2 864 85 85 LYS HB3 H 1.77 0.02 2 865 85 85 LYS HG2 H 1.26 0.02 2 866 85 85 LYS HG3 H 1.26 0.02 2 867 85 85 LYS HD2 H 1.52 0.02 2 868 85 85 LYS HD3 H 1.52 0.02 2 869 85 85 LYS HE2 H 2.80 0.02 2 870 85 85 LYS HE3 H 2.80 0.02 2 871 85 85 LYS C C 176.11 0.05 1 872 85 85 LYS CA C 55.39 0.05 1 873 85 85 LYS CB C 35.20 0.05 1 874 85 85 LYS CG C 25.18 0.05 1 875 85 85 LYS CD C 29.42 0.05 1 876 85 85 LYS CE C 41.58 0.05 1 877 85 85 LYS N N 121.2 0.1 1 878 86 86 VAL H H 9.22 0.02 1 879 86 86 VAL HA H 5.00 0.02 1 880 86 86 VAL HB H 2.22 0.02 1 881 86 86 VAL HG1 H 1.36 0.02 1 882 86 86 VAL HG2 H 1.10 0.02 1 883 86 86 VAL C C 173.29 0.05 1 884 86 86 VAL CA C 61.13 0.05 1 885 86 86 VAL CB C 36.26 0.05 1 886 86 86 VAL CG1 C 22.61 0.05 1 887 86 86 VAL CG2 C 21.52 0.05 1 888 86 86 VAL N N 124.8 0.1 1 889 87 87 TRP H H 9.24 0.02 1 890 87 87 TRP HA H 5.01 0.02 1 891 87 87 TRP HB2 H 3.15 0.02 1 892 87 87 TRP HB3 H 3.48 0.02 1 893 87 87 TRP HD1 H 7.20 0.02 1 894 87 87 TRP HE1 H 10.18 0.02 1 895 87 87 TRP HE3 H 7.73 0.02 1 896 87 87 TRP HZ2 H 7.46 0.02 1 897 87 87 TRP HZ3 H 7.01 0.02 1 898 87 87 TRP HH2 H 7.11 0.02 1 899 87 87 TRP C C 173.80 0.05 1 900 87 87 TRP CA C 55.05 0.05 1 901 87 87 TRP CB C 33.37 0.05 1 902 87 87 TRP N N 131.2 0.1 1 903 87 87 TRP NE1 N 128.1 0.1 1 904 88 88 GLU H H 9.21 0.02 1 905 88 88 GLU HA H 5.36 0.02 1 906 88 88 GLU C C 174.57 0.05 1 907 88 88 GLU CA C 54.17 0.05 1 908 88 88 GLU CB C 32.95 0.05 1 909 88 88 GLU N N 128.7 0.1 1 910 89 89 LYS H H 8.31 0.02 1 911 89 89 LYS HG2 H 1.15 0.02 1 912 89 89 LYS HG3 H 1.34 0.02 1 913 89 89 LYS HD2 H 1.56 0.02 1 914 89 89 LYS HD3 H 1.61 0.02 1 915 89 89 LYS HE2 H 2.86 0.02 2 916 89 89 LYS HE3 H 2.86 0.02 2 917 89 89 LYS CA C 55.02 0.05 1 918 89 89 LYS CG C 25.49 0.05 1 919 89 89 LYS CD C 29.37 0.05 1 920 89 89 LYS CE C 41.71 0.05 1 921 89 89 LYS N N 125.4 0.1 1 922 90 90 VAL H H 8.60 0.02 1 923 90 90 VAL HA H 3.88 0.02 1 924 90 90 VAL HB H 2.07 0.02 1 925 90 90 VAL HG1 H 1.03 0.02 1 926 90 90 VAL HG2 H 0.92 0.02 1 927 90 90 VAL C C 178.07 0.05 1 928 90 90 VAL CA C 65.59 0.05 1 929 90 90 VAL CB C 31.88 0.05 1 930 90 90 VAL CG1 C 21.35 0.05 1 931 90 90 VAL CG2 C 20.67 0.05 1 932 90 90 VAL N N 124.9 0.1 1 933 91 91 TRP H H 7.60 0.02 1 934 91 91 TRP HA H 4.72 0.02 1 935 91 91 TRP HB2 H 3.48 0.02 2 936 91 91 TRP HB3 H 3.48 0.02 2 937 91 91 TRP HD1 H 7.32 0.02 1 938 91 91 TRP HE1 H 10.41 0.02 1 939 91 91 TRP HE3 H 7.75 0.02 1 940 91 91 TRP HZ2 H 7.40 0.02 1 941 91 91 TRP HZ3 H 7.25 0.02 1 942 91 91 TRP HH2 H 6.98 0.02 1 943 91 91 TRP C C 175.85 0.05 1 944 91 91 TRP CA C 59.16 0.05 1 945 91 91 TRP CB C 27.95 0.05 1 946 91 91 TRP N N 118.1 0.1 1 947 91 91 TRP NE1 N 131.0 0.1 1 948 92 92 GLU H H 6.88 0.02 1 949 92 92 GLU HA H 5.37 0.02 1 950 92 92 GLU HB2 H 1.89 0.02 1 951 92 92 GLU HB3 H 1.99 0.02 1 952 92 92 GLU HG2 H 2.17 0.02 1 953 92 92 GLU HG3 H 2.21 0.02 1 954 92 92 GLU C C 175.33 0.05 1 955 92 92 GLU CA C 54.85 0.05 1 956 92 92 GLU CB C 31.48 0.05 1 957 92 92 GLU CG C 36.80 0.05 1 958 92 92 GLU N N 118.0 0.1 1 959 93 93 ASN H H 8.07 0.02 1 960 93 93 ASN HA H 4.45 0.02 1 961 93 93 ASN HB2 H 2.74 0.02 1 962 93 93 ASN HB3 H 3.12 0.02 1 963 93 93 ASN HD21 H 7.58 0.02 1 964 93 93 ASN HD22 H 6.85 0.02 1 965 93 93 ASN C C 173.66 0.05 1 966 93 93 ASN CA C 53.83 0.05 1 967 93 93 ASN CB C 37.26 0.05 1 968 93 93 ASN N N 117.5 0.1 1 969 93 93 ASN ND2 N 112.0 0.1 1 970 94 94 PHE H H 7.28 0.02 1 971 94 94 PHE HA H 4.80 0.02 1 972 94 94 PHE HB2 H 2.60 0.02 1 973 94 94 PHE HB3 H 2.98 0.02 1 974 94 94 PHE HD1 H 6.99 0.02 3 975 94 94 PHE HD2 H 6.99 0.02 3 976 94 94 PHE HE1 H 7.18 0.02 3 977 94 94 PHE HE2 H 7.18 0.02 3 978 94 94 PHE HZ H 7.26 0.02 1 979 94 94 PHE C C 174.02 0.05 1 980 94 94 PHE CA C 57.00 0.05 1 981 94 94 PHE CB C 42.55 0.05 1 982 94 94 PHE CD1 C 131.64 0.05 3 983 94 94 PHE CD2 C 131.64 0.05 3 984 94 94 PHE CE1 C 131.50 0.05 3 985 94 94 PHE CE2 C 131.50 0.05 3 986 94 94 PHE N N 118.5 0.1 1 987 95 95 LYS H H 7.84 0.02 1 988 95 95 LYS HA H 5.07 0.02 1 989 95 95 LYS HB2 H 1.05 0.02 1 990 95 95 LYS HB3 H 1.32 0.02 1 991 95 95 LYS HG2 H 0.69 0.02 1 992 95 95 LYS HG3 H 0.94 0.02 1 993 95 95 LYS HD2 H 0.67 0.02 1 994 95 95 LYS HD3 H 1.03 0.02 1 995 95 95 LYS HE2 H 2.12 0.02 1 996 95 95 LYS HE3 H 2.38 0.02 1 997 95 95 LYS C C 174.34 0.05 1 998 95 95 LYS CA C 54.74 0.05 1 999 95 95 LYS CB C 35.19 0.05 1 1000 95 95 LYS CG C 22.99 0.05 1 1001 95 95 LYS CD C 29.29 0.05 1 1002 95 95 LYS CE C 41.06 0.05 1 1003 95 95 LYS N N 126.2 0.1 1 1004 96 96 GLN H H 8.94 0.02 1 1005 96 96 GLN HA H 4.76 0.02 1 1006 96 96 GLN HB2 H 1.68 0.02 1 1007 96 96 GLN HB3 H 1.89 0.02 1 1008 96 96 GLN HG2 H 2.35 0.02 2 1009 96 96 GLN HG3 H 2.35 0.02 2 1010 96 96 GLN HE21 H 7.79 0.02 1 1011 96 96 GLN HE22 H 7.07 0.02 1 1012 96 96 GLN C C 175.58 0.05 1 1013 96 96 GLN CA C 54.70 0.05 1 1014 96 96 GLN CB C 34.30 0.05 1 1015 96 96 GLN CG C 36.39 0.05 1 1016 96 96 GLN N N 119.2 0.1 1 1017 96 96 GLN NE2 N 111.8 0.1 1 1018 97 97 LEU H H 9.90 0.02 1 1019 97 97 LEU HA H 4.78 0.02 1 1020 97 97 LEU HB2 H 1.23 0.02 1 1021 97 97 LEU HB3 H 2.21 0.02 1 1022 97 97 LEU HG H 1.69 0.02 1 1023 97 97 LEU HD1 H 1.40 0.02 1 1024 97 97 LEU HD2 H 1.11 0.02 1 1025 97 97 LEU C C 175.71 0.05 1 1026 97 97 LEU CA C 56.24 0.05 1 1027 97 97 LEU CB C 43.20 0.05 1 1028 97 97 LEU CG C 26.83 0.05 1 1029 97 97 LEU CD1 C 24.41 0.05 1 1030 97 97 LEU CD2 C 26.21 0.05 1 1031 97 97 LEU N N 131.1 0.1 1 1032 98 98 GLN H H 9.55 0.02 1 1033 98 98 GLN HA H 4.71 0.02 1 1034 98 98 GLN HB2 H 2.00 0.02 1 1035 98 98 GLN HB3 H 2.33 0.02 1 1036 98 98 GLN HG2 H 2.48 0.02 2 1037 98 98 GLN HG3 H 2.48 0.02 2 1038 98 98 GLN HE21 H 7.26 0.02 1 1039 98 98 GLN HE22 H 7.19 0.02 1 1040 98 98 GLN C C 175.96 0.05 1 1041 98 98 GLN CA C 56.63 0.05 1 1042 98 98 GLN CB C 30.57 0.05 1 1043 98 98 GLN CG C 34.82 0.05 1 1044 98 98 GLN N N 127.8 0.1 1 1045 98 98 GLN NE2 N 111.8 0.1 1 1046 99 99 SER H H 7.63 0.02 1 1047 99 99 SER HB2 H 3.91 0.02 1 1048 99 99 SER HB3 H 3.98 0.02 1 1049 99 99 SER C C 173.01 0.05 1 1050 99 99 SER CA C 58.31 0.05 1 1051 99 99 SER CB C 64.45 0.05 1 1052 99 99 SER N N 109.8 0.1 1 1053 100 100 PHE H H 9.02 0.02 1 1054 100 100 PHE HA H 5.15 0.02 1 1055 100 100 PHE HB2 H 2.80 0.02 1 1056 100 100 PHE HB3 H 3.55 0.02 1 1057 100 100 PHE HD1 H 6.50 0.02 3 1058 100 100 PHE HD2 H 6.50 0.02 3 1059 100 100 PHE HE1 H 6.12 0.02 3 1060 100 100 PHE HE2 H 6.12 0.02 3 1061 100 100 PHE HZ H 6.39 0.02 1 1062 100 100 PHE C C 174.05 0.05 1 1063 100 100 PHE CA C 59.20 0.05 1 1064 100 100 PHE CB C 41.81 0.05 1 1065 100 100 PHE CD1 C 131.21 0.05 3 1066 100 100 PHE CD2 C 131.21 0.05 3 1067 100 100 PHE CE1 C 130.56 0.05 3 1068 100 100 PHE CE2 C 130.56 0.05 3 1069 100 100 PHE N N 128.0 0.1 1 1070 101 101 GLN H H 8.73 0.02 1 1071 101 101 GLN HA H 5.33 0.02 1 1072 101 101 GLN HB2 H 2.50 0.02 2 1073 101 101 GLN HB3 H 2.50 0.02 2 1074 101 101 GLN HG2 H 2.06 0.02 1 1075 101 101 GLN HG3 H 2.29 0.02 1 1076 101 101 GLN HE21 H 7.79 0.02 1 1077 101 101 GLN HE22 H 7.01 0.02 1 1078 101 101 GLN CA C 52.91 0.05 1 1079 101 101 GLN CB C 33.04 0.05 1 1080 101 101 GLN CG C 31.98 0.05 1 1081 101 101 GLN N N 124.6 0.1 1 1082 101 101 GLN NE2 N 111.9 0.1 1 1083 102 102 PRO HA H 4.51 0.02 1 1084 102 102 PRO HB2 H 2.00 0.02 1 1085 102 102 PRO HB3 H 2.43 0.02 1 1086 102 102 PRO HG2 H 2.10 0.02 1 1087 102 102 PRO HG3 H 2.12 0.02 1 1088 102 102 PRO HD2 H 3.59 0.02 1 1089 102 102 PRO HD3 H 3.87 0.02 1 1090 102 102 PRO C C 176.98 0.05 1 1091 102 102 PRO CA C 63.10 0.05 1 1092 102 102 PRO CB C 31.87 0.05 1 1093 102 102 PRO CG C 27.71 0.05 1 1094 102 102 PRO CD C 50.45 0.05 1 1095 103 103 VAL H H 8.13 0.02 1 1096 103 103 VAL HA H 4.21 0.02 1 1097 103 103 VAL HB H 2.00 0.02 1 1098 103 103 VAL HG1 H 0.92 0.02 1 1099 103 103 VAL HG2 H 0.85 0.02 1 1100 103 103 VAL C C 176.21 0.05 1 1101 103 103 VAL CA C 62.19 0.05 1 1102 103 103 VAL CB C 33.12 0.05 1 1103 103 103 VAL CG1 C 21.29 0.05 1 1104 103 103 VAL CG2 C 21.13 0.05 1 1105 103 103 VAL N N 119.9 0.1 1 1106 104 104 GLY H H 8.22 0.02 1 1107 104 104 GLY HA2 H 4.05 0.02 1 1108 104 104 GLY HA3 H 4.12 0.02 1 1109 104 104 GLY C C 173.11 0.05 1 1110 104 104 GLY CA C 45.26 0.05 1 1111 104 104 GLY N N 111.2 0.1 1 1112 105 105 ASP H H 8.33 0.02 1 1113 105 105 ASP HA H 4.74 0.02 1 1114 105 105 ASP HB2 H 2.63 0.02 1 1115 105 105 ASP HB3 H 2.84 0.02 1 1116 105 105 ASP C C 175.03 0.05 1 1117 105 105 ASP CA C 54.67 0.05 1 1118 105 105 ASP CB C 41.70 0.05 1 1119 105 105 ASP N N 120.8 0.1 1 1120 106 106 ALA H H 7.85 0.02 1 1121 106 106 ALA HA H 4.19 0.02 1 1122 106 106 ALA HB H 1.33 0.02 1 1123 106 106 ALA CA C 53.58 0.05 1 1124 106 106 ALA CB C 20.39 0.05 1 1125 106 106 ALA N N 128.9 0.1 1 stop_ save_