data_7285 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N assignments for a double dockerin domain ; _BMRB_accession_number 7285 _BMRB_flat_file_name bmr7285.str _Entry_type original _Submission_date 2006-09-01 _Accession_date 2006-09-05 _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 Tunnicliffe Richard B. . 2 Williamson Mike P. . 3 Higgins Lee D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 531 "13C chemical shifts" 375 "15N chemical shifts" 118 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-17 update BMRB 'complete entry citation' 2007-10-09 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Characterization of a double dockerin from the cellulosome of the anaerobic fungus Piromyces equi' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17869267 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nagy Tibor . . 2 Tunnicliffe Richard B. . 3 Higgins Lee D. . 4 Walters Chris . . 5 Gilbert Harry J. . 6 Williamson Mike P. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 373 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 612 _Page_last 622 _Year 2007 _Details . loop_ _Keyword cellulosome dockerin stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'double dockerin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'double dockerin' $double_dockerin stop_ _System_molecular_weight 10000 _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function 'cellulosome assembly' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_double_dockerin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'double dockerin' _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 96 _Mol_residue_sequence ; MACWAQSQGYNCCNNPSSTK VEYTDASGQWGVQNGQWCGI DYSYGQNQGNESCTGNGSYP CCNTCQATYTDGDGDWAFEN GNWCGIKNSCKQQPQN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 MET 2 1 ALA 3 2 CYS 4 3 TRP 5 4 ALA 6 5 GLN 7 6 SER 8 7 GLN 9 8 GLY 10 9 TYR 11 10 ASN 12 11 CYS 13 12 CYS 14 13 ASN 15 14 ASN 16 15 PRO 17 16 SER 18 17 SER 19 18 THR 20 19 LYS 21 20 VAL 22 21 GLU 23 22 TYR 24 23 THR 25 24 ASP 26 25 ALA 27 26 SER 28 27 GLY 29 28 GLN 30 29 TRP 31 30 GLY 32 31 VAL 33 32 GLN 34 33 ASN 35 34 GLY 36 35 GLN 37 36 TRP 38 37 CYS 39 38 GLY 40 39 ILE 41 40 ASP 42 41 TYR 43 42 SER 44 43 TYR 45 44 GLY 46 45 GLN 47 46 ASN 48 47 GLN 49 48 GLY 50 49 ASN 51 50 GLU 52 51 SER 53 52 CYS 54 53 THR 55 54 GLY 56 55 ASN 57 56 GLY 58 57 SER 59 58 TYR 60 59 PRO 61 60 CYS 62 61 CYS 63 62 ASN 64 63 THR 65 64 CYS 66 65 GLN 67 66 ALA 68 67 THR 69 68 TYR 70 69 THR 71 70 ASP 72 71 GLY 73 72 ASP 74 73 GLY 75 74 ASP 76 75 TRP 77 76 ALA 78 77 PHE 79 78 GLU 80 79 ASN 81 80 GLY 82 81 ASN 83 82 TRP 84 83 CYS 85 84 GLY 86 85 ILE 87 86 LYS 88 87 ASN 89 88 SER 90 89 CYS 91 90 LYS 92 91 GLN 93 92 GLN 94 93 PRO 95 94 GLN 96 95 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-25 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 3322 dockerin 53.13 52 98.04 100.00 3.62e-25 PDB 2J4M "Double Dockerin From Piromyces Equi Cel45a" 100.00 100 100.00 100.00 7.98e-60 PDB 2J4N "Double Dockerin From Piromyces Equi Cel45a" 100.00 100 100.00 100.00 7.98e-60 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $double_dockerin 'Piromyces equi' 99929 Eukaryota Fungi Piromyces equi 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 $double_dockerin 'recombinant technology' 'Escherichia coli' . . . pGEX-4T-2 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 $double_dockerin 0.8 mM '[U-95% 13C; U-90% 15N]' 'sodium phosphate' 50 mM . stop_ save_ ############################ # Computer software used # ############################ save_Felix _Saveframe_category software _Name FELIX _Version 2004 loop_ _Vendor _Address _Electronic_address 'Accelrys Inc' . . stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_500MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_800MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_15N-1H_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N-1H' _Sample_label $sample_1 save_ save_13C-1H_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-1H HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_HN(CA)CO_4 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label $sample_1 save_ save_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample_1 save_ save_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HCCH-TOCSYm_8 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSYm _Sample_label $sample_1 save_ save_CCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name CCH-TOCSY _Sample_label $sample_1 save_ save_13C/15N-edited_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '13C/15N-edited NOESY' _Sample_label $sample_1 save_ save_2D_15N-1H _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N-1H' _BMRB_pulse_sequence_accession_number . _Details . save_ save_13C-1H_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '13C-1H HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_3D_HNCO _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _BMRB_pulse_sequence_accession_number . _Details . save_ save_HN(CA)CO _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _BMRB_pulse_sequence_accession_number . _Details . save_ save_CBCA(CO)NH _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCACB _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCA _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_HCCH-TOCSYm _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSYm _BMRB_pulse_sequence_accession_number . _Details . save_ save_CCH-TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name CCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_13C_15N-edited_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name '13C/15N-edited NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.1 pH temperature 298 0.5 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0 . 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'double dockerin' _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 0 1 MET H H 8.10 0.01 1 2 0 1 MET HA H 4.47 0.01 1 3 0 1 MET HB2 H 2.07 0.01 2 4 0 1 MET HB3 H 1.98 0.01 2 5 0 1 MET HG2 H 2.54 0.01 2 6 0 1 MET HG3 H 2.48 0.01 2 7 0 1 MET HE H 1.51 0.01 1 8 0 1 MET C C 174.9 0.1 1 9 0 1 MET CA C 55.53 0.1 1 10 0 1 MET CB C 33.31 0.1 1 11 0 1 MET CG C 32.01 0.1 1 12 0 1 MET CE C 19.60 0.1 1 13 0 1 MET N N 120.7 0.1 1 14 1 2 ALA H H 8.36 0.01 1 15 1 2 ALA HA H 4.33 0.01 1 16 1 2 ALA HB H 1.37 0.01 1 17 1 2 ALA C C 175.7 0.1 1 18 1 2 ALA CA C 52.49 0.1 1 19 1 2 ALA CB C 19.86 0.1 1 20 1 2 ALA N N 126.6 0.1 1 21 2 3 CYS H H 7.94 0.01 1 22 2 3 CYS HA H 5.04 0.01 1 23 2 3 CYS HB2 H 3.08 0.01 2 24 2 3 CYS HB3 H 2.59 0.01 2 25 2 3 CYS C C 174.9 0.1 1 26 2 3 CYS CA C 54.44 0.1 1 27 2 3 CYS CB C 40.45 0.1 1 28 2 3 CYS N N 115.3 0.1 1 29 3 4 TRP H H 9.21 0.01 1 30 3 4 TRP HA H 4.45 0.01 1 31 3 4 TRP HB2 H 3.48 0.01 2 32 3 4 TRP HB3 H 3.25 0.01 2 33 3 4 TRP HD1 H 7.29 0.01 1 34 3 4 TRP HE1 H 9.47 0.01 1 35 3 4 TRP HE3 H 6.98 0.01 1 36 3 4 TRP HZ2 H 7.24 0.01 1 37 3 4 TRP HZ3 H 6.46 0.01 1 38 3 4 TRP HH2 H 4.93 0.01 1 39 3 4 TRP C C 180.5 0.1 1 40 3 4 TRP CA C 59.66 0.1 1 41 3 4 TRP CB C 28.47 0.1 1 42 3 4 TRP CD1 C 128.5 0.1 1 43 3 4 TRP CE3 C 119.5 0.1 1 44 3 4 TRP CZ2 C 114.3 0.1 1 45 3 4 TRP CZ3 C 122.1 0.1 1 46 3 4 TRP CH2 C 123.8 0.1 1 47 3 4 TRP N N 129.1 0.1 1 48 3 4 TRP NE1 N 127.9 0.1 1 49 4 5 ALA H H 5.80 0.01 1 50 4 5 ALA HA H 3.73 0.01 1 51 4 5 ALA HB H 0.11 0.01 1 52 4 5 ALA C C 178.5 0.1 1 53 4 5 ALA CA C 54.33 0.1 1 54 4 5 ALA CB C 17.64 0.1 1 55 4 5 ALA N N 122.7 0.1 1 56 5 6 GLN H H 7.26 0.01 1 57 5 6 GLN HA H 4.46 0.01 1 58 5 6 GLN HB2 H 2.05 0.01 2 59 5 6 GLN HB3 H 2.12 0.01 2 60 5 6 GLN HG2 H 2.41 0.01 1 61 5 6 GLN HG3 H 2.41 0.01 1 62 5 6 GLN HE21 H 7.39 0.01 2 63 5 6 GLN HE22 H 6.83 0.01 2 64 5 6 GLN C C 180.2 0.1 1 65 5 6 GLN CA C 58.80 0.1 1 66 5 6 GLN CB C 28.54 0.1 1 67 5 6 GLN CG C 34.25 0.1 1 68 5 6 GLN N N 122.7 0.1 1 69 5 6 GLN NE2 N 111.7 0.1 1 70 6 7 SER H H 8.12 0.01 1 71 6 7 SER HA H 4.32 0.01 1 72 6 7 SER HB2 H 4.09 0.01 1 73 6 7 SER HB3 H 4.09 0.01 1 74 6 7 SER C C 175.1 0.1 1 75 6 7 SER CA C 60.98 0.1 1 76 6 7 SER CB C 62.71 0.1 1 77 6 7 SER N N 115.9 0.1 1 78 7 8 GLN H H 7.66 0.01 1 79 7 8 GLN HA H 4.68 0.01 1 80 7 8 GLN HB2 H 2.31 0.01 2 81 7 8 GLN HB3 H 2.81 0.01 2 82 7 8 GLN HG2 H 2.60 0.01 1 83 7 8 GLN HG3 H 2.60 0.01 1 84 7 8 GLN HE21 H 7.11 0.01 2 85 7 8 GLN HE22 H 7.77 0.01 2 86 7 8 GLN C C 175.6 0.1 1 87 7 8 GLN CA C 55.07 0.1 1 88 7 8 GLN CB C 30.60 0.1 1 89 7 8 GLN CG C 34.48 0.1 1 90 7 8 GLN N N 118.1 0.1 1 91 7 8 GLN NE2 N 110.9 0.1 1 92 8 9 GLY H H 7.74 0.01 1 93 8 9 GLY HA2 H 4.02 0.01 2 94 8 9 GLY HA3 H 3.64 0.01 2 95 8 9 GLY C C 173.6 0.1 1 96 8 9 GLY CA C 45.25 0.1 1 97 8 9 GLY N N 105.5 0.1 1 98 9 10 TYR H H 7.45 0.01 1 99 9 10 TYR HA H 4.74 0.01 1 100 9 10 TYR HB2 H 3.32 0.01 2 101 9 10 TYR HB3 H 2.49 0.01 2 102 9 10 TYR HD1 H 7.18 0.01 1 103 9 10 TYR HD2 H 7.18 0.01 1 104 9 10 TYR HE1 H 6.83 0.01 1 105 9 10 TYR HE2 H 6.83 0.01 1 106 9 10 TYR C C 173.9 0.1 1 107 9 10 TYR CA C 57.11 0.1 1 108 9 10 TYR CB C 42.89 0.1 1 109 9 10 TYR CD1 C 133.5 0.1 1 110 9 10 TYR CD2 C 133.5 0.1 1 111 9 10 TYR CE1 C 118.1 0.1 1 112 9 10 TYR CE2 C 118.1 0.1 1 113 9 10 TYR N N 118.4 0.1 1 114 10 11 ASN H H 8.72 0.01 1 115 10 11 ASN HA H 4.68 0.01 1 116 10 11 ASN HB2 H 2.77 0.01 2 117 10 11 ASN HB3 H 2.54 0.01 2 118 10 11 ASN HD21 H 7.52 0.01 2 119 10 11 ASN HD22 H 6.93 0.01 2 120 10 11 ASN C C 176.2 0.1 1 121 10 11 ASN CA C 52.35 0.1 1 122 10 11 ASN CB C 39.83 0.1 1 123 10 11 ASN N N 115.6 0.1 1 124 10 11 ASN ND2 N 113.4 0.1 1 125 11 12 CYS H H 8.36 0.01 1 126 11 12 CYS HA H 4.94 0.01 1 127 11 12 CYS HB2 H 1.61 0.01 2 128 11 12 CYS HB3 H 2.97 0.01 2 129 11 12 CYS C C 175.6 0.1 1 130 11 12 CYS CA C 53.90 0.1 1 131 11 12 CYS CB C 40.43 0.1 1 132 11 12 CYS N N 117.1 0.1 1 133 12 13 CYS H H 8.45 0.01 1 134 12 13 CYS HA H 4.17 0.01 1 135 12 13 CYS HB2 H 1.88 0.01 2 136 12 13 CYS HB3 H 3.10 0.01 2 137 12 13 CYS C C 175.3 0.1 1 138 12 13 CYS CA C 53.36 0.1 1 139 12 13 CYS CB C 38.99 0.1 1 140 12 13 CYS N N 121.2 0.1 1 141 13 14 ASN H H 9.40 0.01 1 142 13 14 ASN HA H 4.62 0.01 1 143 13 14 ASN HB2 H 2.64 0.01 1 144 13 14 ASN HB3 H 2.64 0.01 1 145 13 14 ASN HD21 H 7.06 0.01 2 146 13 14 ASN HD22 H 7.58 0.01 2 147 13 14 ASN C C 175.3 0.1 1 148 13 14 ASN CA C 54.05 0.1 1 149 13 14 ASN CB C 39.16 0.1 1 150 13 14 ASN N N 123.0 0.1 1 151 13 14 ASN ND2 N 114.0 0.1 1 152 14 15 ASN H H 8.99 0.01 1 153 14 15 ASN HA H 4.63 0.01 1 154 14 15 ASN HB2 H 2.87 0.01 2 155 14 15 ASN HB3 H 2.70 0.01 2 156 14 15 ASN HD21 H 7.57 0.01 2 157 14 15 ASN HD22 H 6.83 0.01 2 158 14 15 ASN C C 174.4 0.1 1 159 14 15 ASN CA C 53.06 0.1 1 160 14 15 ASN CB C 37.62 0.1 1 161 14 15 ASN N N 115.2 0.1 1 162 14 15 ASN ND2 N 113.2 0.1 1 163 15 16 PRO HA H 3.81 0.01 1 164 15 16 PRO HB2 H 1.42 0.01 2 165 15 16 PRO HB3 H 2.03 0.01 2 166 15 16 PRO HG2 H 2.41 0.01 1 167 15 16 PRO HG3 H 2.41 0.01 1 168 15 16 PRO HD2 H 3.86 0.01 2 169 15 16 PRO HD3 H 3.63 0.01 2 170 15 16 PRO C C 177.8 0.1 1 171 15 16 PRO CA C 65.23 0.1 1 172 15 16 PRO CB C 31.83 0.1 1 173 15 16 PRO CG C 27.72 0.1 1 174 15 16 PRO CD C 51.42 0.1 1 175 16 17 SER H H 8.44 0.01 1 176 16 17 SER HA H 4.38 0.01 1 177 16 17 SER HB2 H 4.03 0.01 2 178 16 17 SER HB3 H 3.94 0.01 2 179 16 17 SER C C 174.6 0.1 1 180 16 17 SER CA C 61.32 0.1 1 181 16 17 SER CB C 62.95 0.1 1 182 16 17 SER N N 111.4 0.1 1 183 17 18 SER H H 7.64 0.01 1 184 17 18 SER HA H 4.74 0.01 1 185 17 18 SER HB2 H 3.90 0.01 2 186 17 18 SER HB3 H 3.82 0.01 2 187 17 18 SER C C 174.1 0.1 1 188 17 18 SER CA C 57.31 0.1 1 189 17 18 SER CB C 63.94 0.1 1 190 17 18 SER N N 114.2 0.1 1 191 18 19 THR H H 7.26 0.01 1 192 18 19 THR HA H 4.15 0.01 1 193 18 19 THR HB H 3.82 0.01 1 194 18 19 THR HG2 H 1.20 0.01 1 195 18 19 THR C C 173.0 0.1 1 196 18 19 THR CA C 63.38 0.1 1 197 18 19 THR CB C 69.42 0.1 1 198 18 19 THR CG2 C 21.07 0.1 1 199 18 19 THR N N 120.3 0.1 1 200 19 20 LYS H H 8.65 0.01 1 201 19 20 LYS HA H 4.10 0.01 1 202 19 20 LYS HB2 H 1.80 0.01 2 203 19 20 LYS HB3 H 1.77 0.01 2 204 19 20 LYS HG2 H 1.20 0.01 2 205 19 20 LYS HG3 H 1.40 0.01 2 206 19 20 LYS HD2 H 1.65 0.01 1 207 19 20 LYS HD3 H 1.65 0.01 1 208 19 20 LYS HE2 H 2.97 0.01 1 209 19 20 LYS HE3 H 2.97 0.01 1 210 19 20 LYS C C 176.3 0.1 1 211 19 20 LYS CA C 56.62 0.1 1 212 19 20 LYS CB C 32.85 0.1 1 213 19 20 LYS CG C 24.95 0.1 1 214 19 20 LYS CD C 29.50 0.1 1 215 19 20 LYS CE C 42.22 0.1 1 216 19 20 LYS N N 129.1 0.1 1 217 20 21 VAL H H 8.62 0.01 1 218 20 21 VAL HA H 3.78 0.01 1 219 20 21 VAL HB H 2.01 0.01 1 220 20 21 VAL HG1 H 0.93 0.01 2 221 20 21 VAL HG2 H 0.88 0.01 2 222 20 21 VAL C C 176.8 0.1 1 223 20 21 VAL CA C 63.62 0.1 1 224 20 21 VAL CB C 31.48 0.1 1 225 20 21 VAL CG1 C 21.59 0.1 1 226 20 21 VAL CG2 C 21.59 0.1 1 227 20 21 VAL N N 126.8 0.1 1 228 21 22 GLU H H 9.59 0.01 1 229 21 22 GLU HA H 4.65 0.01 1 230 21 22 GLU HB2 H 1.92 0.01 2 231 21 22 GLU HB3 H 2.45 0.01 2 232 21 22 GLU HG2 H 2.38 0.01 1 233 21 22 GLU HG3 H 2.38 0.01 1 234 21 22 GLU C C 176.7 0.1 1 235 21 22 GLU CA C 56.85 0.1 1 236 21 22 GLU CB C 31.48 0.1 1 237 21 22 GLU CG C 35.47 0.1 1 238 21 22 GLU N N 129.8 0.1 1 239 22 23 TYR H H 8.04 0.01 1 240 22 23 TYR HA H 4.78 0.01 1 241 22 23 TYR HB2 H 2.65 0.01 2 242 22 23 TYR HB3 H 3.18 0.01 2 243 22 23 TYR HD1 H 6.61 0.01 1 244 22 23 TYR HD2 H 6.61 0.01 1 245 22 23 TYR HE1 H 6.13 0.01 1 246 22 23 TYR HE2 H 6.13 0.01 1 247 22 23 TYR C C 172.2 0.1 1 248 22 23 TYR CA C 57.70 0.1 1 249 22 23 TYR CB C 41.39 0.1 1 250 22 23 TYR CD1 C 132.8 0.1 1 251 22 23 TYR CD2 C 132.8 0.1 1 252 22 23 TYR CE1 C 118.0 0.1 1 253 22 23 TYR CE2 C 118.0 0.1 1 254 22 23 TYR N N 117.8 0.1 1 255 23 24 THR H H 7.69 0.01 1 256 23 24 THR HA H 5.05 0.01 1 257 23 24 THR HB H 3.78 0.01 1 258 23 24 THR HG2 H 1.09 0.01 1 259 23 24 THR C C 172.4 0.1 1 260 23 24 THR CA C 61.54 0.1 1 261 23 24 THR CB C 71.42 0.1 1 262 23 24 THR CG2 C 21.33 0.1 1 263 23 24 THR N N 119.7 0.1 1 264 24 25 ASP H H 9.11 0.01 1 265 24 25 ASP HA H 4.63 0.01 1 266 24 25 ASP HB2 H 2.70 0.01 2 267 24 25 ASP HB3 H 3.28 0.01 2 268 24 25 ASP C C 176.4 0.1 1 269 24 25 ASP CA C 52.41 0.1 1 270 24 25 ASP CB C 42.04 0.1 1 271 24 25 ASP N N 127.3 0.1 1 272 25 26 ALA H H 8.14 0.01 1 273 25 26 ALA HA H 3.99 0.01 1 274 25 26 ALA HB H 1.36 0.01 1 275 25 26 ALA C C 179.4 0.1 1 276 25 26 ALA CA C 54.49 0.1 1 277 25 26 ALA CB C 18.54 0.1 1 278 25 26 ALA N N 118.1 0.1 1 279 26 27 SER H H 8.26 0.01 1 280 26 27 SER HA H 4.09 0.01 1 281 26 27 SER HB2 H 4.13 0.01 2 282 26 27 SER HB3 H 3.72 0.01 2 283 26 27 SER C C 172.7 0.1 1 284 26 27 SER CA C 60.13 0.1 1 285 26 27 SER CB C 63.57 0.1 1 286 26 27 SER N N 113.0 0.1 1 287 27 28 GLY H H 7.40 0.01 1 288 27 28 GLY HA2 H 3.30 0.01 1 289 27 28 GLY HA3 H 3.30 0.01 1 290 27 28 GLY C C 170.0 0.1 1 291 27 28 GLY CA C 44.64 0.1 1 292 27 28 GLY N N 107.2 0.1 1 293 28 29 GLN H H 8.17 0.01 1 294 28 29 GLN HA H 4.84 0.01 1 295 28 29 GLN HB2 H 1.99 0.01 2 296 28 29 GLN HB3 H 2.17 0.01 2 297 28 29 GLN HG2 H 2.46 0.01 2 298 28 29 GLN HG3 H 2.42 0.01 2 299 28 29 GLN HE21 H 7.62 0.01 2 300 28 29 GLN HE22 H 6.91 0.01 2 301 28 29 GLN C C 174.9 0.1 1 302 28 29 GLN CA C 54.99 0.1 1 303 28 29 GLN CB C 32.13 0.1 1 304 28 29 GLN CG C 34.48 0.1 1 305 28 29 GLN N N 116.9 0.1 1 306 28 29 GLN NE2 N 112.1 0.1 1 307 29 30 TRP H H 9.05 0.01 1 308 29 30 TRP HA H 5.33 0.01 1 309 29 30 TRP HB2 H 2.68 0.01 2 310 29 30 TRP HB3 H 3.33 0.01 2 311 29 30 TRP HD1 H 6.75 0.01 1 312 29 30 TRP HE1 H 9.98 0.01 1 313 29 30 TRP HE3 H 7.13 0.01 1 314 29 30 TRP HZ2 H 7.52 0.01 1 315 29 30 TRP HZ3 H 6.02 0.01 1 316 29 30 TRP HH2 H 6.65 0.01 1 317 29 30 TRP C C 176.3 0.1 1 318 29 30 TRP CA C 56.63 0.1 1 319 29 30 TRP CB C 32.25 0.1 1 320 29 30 TRP CD1 C 128.8 0.1 1 321 29 30 TRP CE3 C 119.7 0.1 1 322 29 30 TRP CZ2 C 114.2 0.1 1 323 29 30 TRP CZ3 C 119.7 0.1 1 324 29 30 TRP CH2 C 122.5 0.1 1 325 29 30 TRP N N 121.0 0.1 1 326 29 30 TRP NE1 N 130.0 0.1 1 327 30 31 GLY H H 9.42 0.01 1 328 30 31 GLY HA2 H 4.89 0.01 2 329 30 31 GLY HA3 H 3.59 0.01 2 330 30 31 GLY C C 171.4 0.1 1 331 30 31 GLY CA C 43.84 0.1 1 332 30 31 GLY N N 110.9 0.1 1 333 31 32 VAL H H 8.78 0.01 1 334 31 32 VAL HA H 4.58 0.01 1 335 31 32 VAL HB H 1.51 0.01 1 336 31 32 VAL HG1 H 0.08 0.01 2 337 31 32 VAL HG2 H 0.33 0.01 2 338 31 32 VAL C C 175.9 0.1 1 339 31 32 VAL CA C 61.26 0.1 1 340 31 32 VAL CB C 34.27 0.1 1 341 31 32 VAL CG1 C 20.70 0.1 1 342 31 32 VAL CG2 C 20.70 0.1 1 343 31 32 VAL N N 118.1 0.1 1 344 32 33 GLN H H 8.72 0.01 1 345 32 33 GLN HA H 4.57 0.01 1 346 32 33 GLN HB2 H 1.86 0.01 1 347 32 33 GLN HB3 H 1.86 0.01 1 348 32 33 GLN HG2 H 2.36 0.01 1 349 32 33 GLN HG3 H 2.36 0.01 1 350 32 33 GLN HE21 H 7.31 0.01 2 351 32 33 GLN HE22 H 7.57 0.01 2 352 32 33 GLN C C 175.9 0.1 1 353 32 33 GLN CA C 54.55 0.1 1 354 32 33 GLN CB C 32.57 0.1 1 355 32 33 GLN CG C 34.34 0.1 1 356 32 33 GLN N N 124.2 0.1 1 357 32 33 GLN NE2 N 112.7 0.1 1 358 33 34 ASN H H 9.58 0.01 1 359 33 34 ASN HA H 4.29 0.01 1 360 33 34 ASN HB2 H 2.99 0.01 2 361 33 34 ASN HB3 H 2.73 0.01 2 362 33 34 ASN HD21 H 7.61 0.01 2 363 33 34 ASN HD22 H 6.87 0.01 2 364 33 34 ASN C C 175.5 0.1 1 365 33 34 ASN CA C 54.24 0.1 1 366 33 34 ASN CB C 37.37 0.1 1 367 33 34 ASN N N 130.0 0.1 1 368 33 34 ASN ND2 N 113.4 0.1 1 369 34 35 GLY H H 8.48 0.01 1 370 34 35 GLY HA2 H 3.93 0.01 2 371 34 35 GLY HA3 H 3.38 0.01 2 372 34 35 GLY C C 173.3 0.1 1 373 34 35 GLY CA C 45.49 0.1 1 374 34 35 GLY N N 102.8 0.1 1 375 35 36 GLN H H 7.58 0.01 1 376 35 36 GLN HA H 4.66 0.01 1 377 35 36 GLN HB2 H 1.92 0.01 2 378 35 36 GLN HB3 H 2.19 0.01 2 379 35 36 GLN HG2 H 2.39 0.01 2 380 35 36 GLN HG3 H 2.44 0.01 2 381 35 36 GLN HE21 H 7.57 0.01 2 382 35 36 GLN HE22 H 6.86 0.01 2 383 35 36 GLN C C 174.6 0.1 1 384 35 36 GLN CA C 53.41 0.1 1 385 35 36 GLN CB C 32.54 0.1 1 386 35 36 GLN CG C 33.38 0.1 1 387 35 36 GLN N N 119.1 0.1 1 388 35 36 GLN NE2 N 113.2 0.1 1 389 36 37 TRP H H 8.42 0.01 1 390 36 37 TRP HA H 5.18 0.01 1 391 36 37 TRP HB2 H 2.82 0.01 2 392 36 37 TRP HB3 H 3.03 0.01 2 393 36 37 TRP HD1 H 7.09 0.01 1 394 36 37 TRP HE1 H 9.62 0.01 1 395 36 37 TRP HE3 H 7.72 0.01 1 396 36 37 TRP HZ2 H 7.05 0.01 1 397 36 37 TRP HZ3 H 6.65 0.01 1 398 36 37 TRP HH2 H 6.87 0.01 1 399 36 37 TRP C C 175.8 0.1 1 400 36 37 TRP CA C 57.74 0.1 1 401 36 37 TRP CB C 30.30 0.1 1 402 36 37 TRP CD1 C 126.6 0.1 1 403 36 37 TRP CE3 C 121.5 0.1 1 404 36 37 TRP CZ2 C 114.1 0.1 1 405 36 37 TRP CZ3 C 121.3 0.1 1 406 36 37 TRP CH2 C 124.2 0.1 1 407 36 37 TRP N N 123.8 0.1 1 408 36 37 TRP NE1 N 127.8 0.1 1 409 37 38 CYS H H 9.58 0.01 1 410 37 38 CYS HA H 5.26 0.01 1 411 37 38 CYS HB2 H 2.54 0.01 2 412 37 38 CYS HB3 H 2.87 0.01 2 413 37 38 CYS C C 172.7 0.1 1 414 37 38 CYS CA C 52.67 0.1 1 415 37 38 CYS CB C 45.08 0.1 1 416 37 38 CYS N N 116.9 0.1 1 417 38 39 GLY H H 8.51 0.01 1 418 38 39 GLY HA2 H 1.63 0.01 2 419 38 39 GLY HA3 H 3.52 0.01 2 420 38 39 GLY C C 172.2 0.1 1 421 38 39 GLY CA C 45.17 0.1 1 422 38 39 GLY N N 108.9 0.1 1 423 39 40 ILE H H 8.84 0.01 1 424 39 40 ILE HA H 3.36 0.01 1 425 39 40 ILE HB H 1.69 0.01 1 426 39 40 ILE HG12 H 1.54 0.01 2 427 39 40 ILE HG13 H 0.50 0.01 2 428 39 40 ILE HG2 H 0.38 0.01 1 429 39 40 ILE HD1 H 0.64 0.01 1 430 39 40 ILE C C 173.9 0.1 1 431 39 40 ILE CA C 62.73 0.1 1 432 39 40 ILE CB C 36.81 0.1 1 433 39 40 ILE CG1 C 29.96 0.1 1 434 39 40 ILE CG2 C 17.44 0.1 1 435 39 40 ILE CD1 C 14.31 0.1 1 436 39 40 ILE N N 128.4 0.1 1 437 40 41 ASP H H 8.73 0.01 1 438 40 41 ASP HA H 5.18 0.01 1 439 40 41 ASP HB2 H 2.09 0.01 2 440 40 41 ASP HB3 H 2.96 0.01 2 441 40 41 ASP C C 177.8 0.1 1 442 40 41 ASP CA C 52.38 0.1 1 443 40 41 ASP CB C 45.00 0.1 1 444 40 41 ASP N N 131.7 0.1 1 445 41 42 TYR H H 9.01 0.01 1 446 41 42 TYR HA H 4.11 0.01 1 447 41 42 TYR HB2 H 2.85 0.01 2 448 41 42 TYR HB3 H 3.23 0.01 2 449 41 42 TYR HD1 H 7.13 0.01 1 450 41 42 TYR HD2 H 7.13 0.01 1 451 41 42 TYR HE1 H 6.70 0.01 1 452 41 42 TYR HE2 H 6.70 0.01 1 453 41 42 TYR C C 176.6 0.1 1 454 41 42 TYR CA C 61.59 0.1 1 455 41 42 TYR CB C 37.42 0.1 1 456 41 42 TYR CD1 C 132.1 0.1 1 457 41 42 TYR CD2 C 132.1 0.1 1 458 41 42 TYR CE1 C 118.1 0.1 1 459 41 42 TYR CE2 C 118.1 0.1 1 460 41 42 TYR N N 124.5 0.1 1 461 42 43 SER H H 9.03 0.01 1 462 42 43 SER HA H 4.54 0.01 1 463 42 43 SER HB2 H 3.96 0.01 2 464 42 43 SER HB3 H 4.03 0.01 2 465 42 43 SER C C 174.1 0.1 1 466 42 43 SER CA C 59.29 0.1 1 467 42 43 SER CB C 64.08 0.1 1 468 42 43 SER N N 116.0 0.1 1 469 43 44 TYR H H 7.90 0.01 1 470 43 44 TYR HA H 4.54 0.01 1 471 43 44 TYR HB2 H 3.06 0.01 2 472 43 44 TYR HB3 H 3.14 0.01 2 473 43 44 TYR HD1 H 7.08 0.01 1 474 43 44 TYR HD2 H 7.08 0.01 1 475 43 44 TYR HE1 H 6.71 0.01 1 476 43 44 TYR HE2 H 6.71 0.01 1 477 43 44 TYR C C 175.8 0.1 1 478 43 44 TYR CA C 58.74 0.1 1 479 43 44 TYR CB C 39.89 0.1 1 480 43 44 TYR CD1 C 133.3 0.1 1 481 43 44 TYR CD2 C 133.3 0.1 1 482 43 44 TYR CE1 C 118.0 0.1 1 483 43 44 TYR CE2 C 118.0 0.1 1 484 43 44 TYR N N 125.0 0.1 1 485 44 45 GLY H H 7.76 0.01 1 486 44 45 GLY HA2 H 3.59 0.01 2 487 44 45 GLY HA3 H 3.87 0.01 2 488 44 45 GLY C C 174.3 0.1 1 489 44 45 GLY CA C 45.46 0.1 1 490 44 45 GLY N N 112.6 0.1 1 491 45 46 GLN H H 7.97 0.01 1 492 45 46 GLN HA H 4.23 0.01 1 493 45 46 GLN HB2 H 1.93 0.01 2 494 45 46 GLN HB3 H 2.09 0.01 2 495 45 46 GLN HG2 H 2.23 0.01 2 496 45 46 GLN HG3 H 2.30 0.01 2 497 45 46 GLN HE21 H 6.83 0.01 2 498 45 46 GLN HE22 H 7.52 0.01 2 499 45 46 GLN C C 175.8 0.1 1 500 45 46 GLN CA C 55.80 0.1 1 501 45 46 GLN CB C 29.53 0.1 1 502 45 46 GLN CG C 33.79 0.1 1 503 45 46 GLN N N 119.1 0.1 1 504 45 46 GLN NE2 N 112.1 0.1 1 505 46 47 ASN H H 8.53 0.01 1 506 46 47 ASN HA H 4.68 0.01 1 507 46 47 ASN HB2 H 2.72 0.01 2 508 46 47 ASN HB3 H 2.79 0.01 2 509 46 47 ASN HD21 H 6.90 0.01 2 510 46 47 ASN HD22 H 7.57 0.01 2 511 46 47 ASN C C 175.2 0.1 1 512 46 47 ASN CA C 53.43 0.1 1 513 46 47 ASN CB C 38.97 0.1 1 514 46 47 ASN N N 119.8 0.1 1 515 46 47 ASN ND2 N 113.0 0.1 1 516 47 48 GLN H H 8.40 0.01 1 517 47 48 GLN HA H 4.30 0.01 1 518 47 48 GLN HB2 H 1.90 0.01 2 519 47 48 GLN HB3 H 2.10 0.01 2 520 47 48 GLN HG2 H 2.29 0.01 1 521 47 48 GLN HG3 H 2.29 0.01 1 522 47 48 GLN HE21 H 6.80 0.01 2 523 47 48 GLN HE22 H 7.42 0.01 2 524 47 48 GLN C C 176.5 0.1 1 525 47 48 GLN CA C 56.12 0.1 1 526 47 48 GLN CB C 29.48 0.1 1 527 47 48 GLN CG C 33.99 0.1 1 528 47 48 GLN N N 120.5 0.1 1 529 47 48 GLN NE2 N 112.1 0.1 1 530 48 49 GLY H H 8.45 0.01 1 531 48 49 GLY HA2 H 3.93 0.01 1 532 48 49 GLY HA3 H 3.93 0.01 1 533 48 49 GLY C C 174.2 0.1 1 534 48 49 GLY CA C 45.45 0.1 1 535 48 49 GLY N N 109.7 0.1 1 536 49 50 ASN H H 8.33 0.01 1 537 49 50 ASN HA H 4.79 0.01 1 538 49 50 ASN HB2 H 2.72 0.01 2 539 49 50 ASN HB3 H 2.81 0.01 2 540 49 50 ASN C C 174.7 0.1 1 541 49 50 ASN CA C 53.51 0.1 1 542 49 50 ASN CB C 38.97 0.1 1 543 49 50 ASN N N 118.9 0.1 1 544 50 51 GLU H H 8.32 0.01 1 545 50 51 GLU HA H 4.44 0.01 1 546 50 51 GLU HB2 H 1.89 0.01 2 547 50 51 GLU HB3 H 2.08 0.01 2 548 50 51 GLU HG2 H 2.19 0.01 2 549 50 51 GLU HG3 H 2.27 0.01 2 550 50 51 GLU C C 176.0 0.1 1 551 50 51 GLU CA C 56.13 0.1 1 552 50 51 GLU CB C 30.65 0.1 1 553 50 51 GLU CG C 36.24 0.1 1 554 50 51 GLU N N 120.2 0.1 1 555 51 52 SER H H 8.21 0.01 1 556 51 52 SER HA H 4.56 0.01 1 557 51 52 SER HB2 H 3.88 0.01 2 558 51 52 SER HB3 H 3.84 0.01 2 559 51 52 SER C C 174.1 0.1 1 560 51 52 SER CA C 58.05 0.1 1 561 51 52 SER CB C 64.07 0.1 1 562 51 52 SER N N 116.4 0.1 1 563 52 53 CYS H H 8.70 0.01 1 564 52 53 CYS HA H 4.95 0.01 1 565 52 53 CYS HB2 H 2.65 0.01 2 566 52 53 CYS HB3 H 3.23 0.01 2 567 52 53 CYS C C 172.6 0.1 1 568 52 53 CYS CA C 53.67 0.1 1 569 52 53 CYS CB C 50.43 0.1 1 570 52 53 CYS N N 117.7 0.1 1 571 53 54 THR H H 7.37 0.01 1 572 53 54 THR HA H 3.63 0.01 1 573 53 54 THR HB H 2.85 0.01 1 574 53 54 THR HG2 H -0.37 0.01 1 575 53 54 THR C C 173.7 0.1 1 576 53 54 THR CA C 64.11 0.1 1 577 53 54 THR CB C 68.79 0.1 1 578 53 54 THR CG2 C 20.51 0.1 1 579 53 54 THR N N 116.3 0.1 1 580 54 55 GLY H H 8.84 0.01 1 581 54 55 GLY HA2 H 3.90 0.01 2 582 54 55 GLY HA3 H 4.50 0.01 2 583 54 55 GLY C C 176.5 0.1 1 584 54 55 GLY CA C 45.35 0.1 1 585 54 55 GLY N N 113.3 0.1 1 586 55 56 ASN H H 8.61 0.01 1 587 55 56 ASN HA H 4.69 0.01 1 588 55 56 ASN HB2 H 2.84 0.01 2 589 55 56 ASN HB3 H 3.14 0.01 2 590 55 56 ASN HD21 H 6.96 0.01 2 591 55 56 ASN HD22 H 7.65 0.01 2 592 55 56 ASN C C 174.9 0.1 1 593 55 56 ASN CA C 54.72 0.1 1 594 55 56 ASN CB C 38.05 0.1 1 595 55 56 ASN N N 116.9 0.1 1 596 55 56 ASN ND2 N 113.4 0.1 1 597 56 57 GLY H H 8.88 0.01 1 598 56 57 GLY HA2 H 3.78 0.01 2 599 56 57 GLY HA3 H 4.49 0.01 2 600 56 57 GLY C C 175.5 0.1 1 601 56 57 GLY CA C 45.09 0.1 1 602 56 57 GLY N N 107.0 0.1 1 603 57 58 SER H H 8.08 0.01 1 604 57 58 SER HA H 4.23 0.01 1 605 57 58 SER HB2 H 3.80 0.01 2 606 57 58 SER HB3 H 3.92 0.01 2 607 57 58 SER C C 174.2 0.1 1 608 57 58 SER CA C 60.54 0.1 1 609 57 58 SER CB C 63.50 0.1 1 610 57 58 SER N N 117.0 0.1 1 611 58 59 TYR H H 7.77 0.01 1 612 58 59 TYR HA H 4.85 0.01 1 613 58 59 TYR HB2 H 2.70 0.01 2 614 58 59 TYR HB3 H 3.35 0.01 2 615 58 59 TYR HD1 H 7.38 0.01 1 616 58 59 TYR HD2 H 7.38 0.01 1 617 58 59 TYR HE1 H 6.91 0.01 1 618 58 59 TYR HE2 H 6.91 0.01 1 619 58 59 TYR C C 173.3 0.1 1 620 58 59 TYR CA C 55.88 0.1 1 621 58 59 TYR CB C 40.28 0.1 1 622 58 59 TYR CD1 C 133.6 0.1 1 623 58 59 TYR CD2 C 133.6 0.1 1 624 58 59 TYR CE1 C 118.4 0.1 1 625 58 59 TYR CE2 C 118.4 0.1 1 626 58 59 TYR N N 117.9 0.1 1 627 59 60 PRO HA H 4.46 0.01 1 628 59 60 PRO HB2 H 1.81 0.01 2 629 59 60 PRO HB3 H 2.35 0.01 2 630 59 60 PRO HG2 H 2.02 0.01 2 631 59 60 PRO HG3 H 2.11 0.01 2 632 59 60 PRO HD2 H 3.85 0.01 2 633 59 60 PRO HD3 H 4.12 0.01 2 634 59 60 PRO C C 175.5 0.1 1 635 59 60 PRO CA C 62.52 0.1 1 636 59 60 PRO CB C 32.20 0.1 1 637 59 60 PRO CG C 27.57 0.1 1 638 59 60 PRO CD C 50.69 0.1 1 639 60 61 CYS H H 8.76 0.01 1 640 60 61 CYS HA H 5.74 0.01 1 641 60 61 CYS HB2 H 2.78 0.01 2 642 60 61 CYS HB3 H 2.93 0.01 2 643 60 61 CYS C C 177.0 0.1 1 644 60 61 CYS CA C 51.44 0.1 1 645 60 61 CYS CB C 38.53 0.1 1 646 60 61 CYS N N 117.9 0.1 1 647 61 62 CYS H H 9.45 0.01 1 648 61 62 CYS HA H 4.58 0.01 1 649 61 62 CYS HB2 H 2.82 0.01 2 650 61 62 CYS HB3 H 3.17 0.01 2 651 61 62 CYS C C 175.3 0.1 1 652 61 62 CYS CA C 53.51 0.1 1 653 61 62 CYS CB C 39.90 0.1 1 654 61 62 CYS N N 123.3 0.1 1 655 62 63 ASN H H 11.39 0.01 1 656 62 63 ASN HA H 4.62 0.01 1 657 62 63 ASN HB2 H 2.71 0.01 2 658 62 63 ASN HB3 H 2.87 0.01 2 659 62 63 ASN HD21 H 6.98 0.01 2 660 62 63 ASN HD22 H 7.59 0.01 2 661 62 63 ASN C C 176.9 0.1 1 662 62 63 ASN CA C 55.77 0.1 1 663 62 63 ASN CB C 39.09 0.1 1 664 62 63 ASN N N 125.7 0.1 1 665 62 63 ASN ND2 N 114.6 0.1 1 666 63 64 THR H H 8.53 0.01 1 667 63 64 THR HA H 4.23 0.01 1 668 63 64 THR HB H 4.27 0.01 1 669 63 64 THR HG2 H 0.97 0.01 1 670 63 64 THR C C 172.8 0.1 1 671 63 64 THR CA C 61.72 0.1 1 672 63 64 THR CB C 68.84 0.1 1 673 63 64 THR CG2 C 20.04 0.1 1 674 63 64 THR N N 115.1 0.1 1 675 64 65 CYS H H 8.42 0.01 1 676 64 65 CYS HA H 5.17 0.01 1 677 64 65 CYS HB2 H 2.60 0.01 2 678 64 65 CYS HB3 H 3.43 0.01 2 679 64 65 CYS C C 175.2 0.1 1 680 64 65 CYS CA C 53.17 0.1 1 681 64 65 CYS CB C 37.32 0.1 1 682 64 65 CYS N N 120.2 0.1 1 683 65 66 GLN H H 8.53 0.01 1 684 65 66 GLN HA H 4.33 0.01 1 685 65 66 GLN HB2 H 1.90 0.01 2 686 65 66 GLN HB3 H 1.99 0.01 2 687 65 66 GLN HG2 H 2.17 0.01 2 688 65 66 GLN HG3 H 2.21 0.01 2 689 65 66 GLN HE21 H 6.88 0.01 2 690 65 66 GLN HE22 H 7.61 0.01 2 691 65 66 GLN C C 173.4 0.1 1 692 65 66 GLN CA C 54.97 0.1 1 693 65 66 GLN CB C 28.48 0.1 1 694 65 66 GLN CG C 33.78 0.1 1 695 65 66 GLN N N 123.9 0.1 1 696 65 66 GLN NE2 N 113.1 0.1 1 697 66 67 ALA H H 8.40 0.01 1 698 66 67 ALA HA H 4.23 0.01 1 699 66 67 ALA HB H 1.41 0.01 1 700 66 67 ALA C C 178.8 0.1 1 701 66 67 ALA CA C 52.69 0.1 1 702 66 67 ALA CB C 20.52 0.1 1 703 66 67 ALA N N 129.0 0.1 1 704 67 68 THR H H 9.39 0.01 1 705 67 68 THR HA H 4.64 0.01 1 706 67 68 THR HB H 4.56 0.01 1 707 67 68 THR HG2 H 1.31 0.01 1 708 67 68 THR C C 176.6 0.1 1 709 67 68 THR CA C 61.88 0.1 1 710 67 68 THR CB C 69.79 0.1 1 711 67 68 THR CG2 C 22.61 0.1 1 712 67 68 THR N N 111.6 0.1 1 713 68 69 TYR H H 8.19 0.01 1 714 68 69 TYR HA H 4.83 0.01 1 715 68 69 TYR HB2 H 2.61 0.01 2 716 68 69 TYR HB3 H 3.33 0.01 2 717 68 69 TYR HD1 H 6.82 0.01 1 718 68 69 TYR HD2 H 6.82 0.01 1 719 68 69 TYR HE1 H 6.47 0.01 1 720 68 69 TYR HE2 H 6.47 0.01 1 721 68 69 TYR C C 172.5 0.1 1 722 68 69 TYR CA C 58.48 0.1 1 723 68 69 TYR CB C 42.30 0.1 1 724 68 69 TYR CD1 C 132.6 0.1 1 725 68 69 TYR CD2 C 132.6 0.1 1 726 68 69 TYR CE1 C 117.8 0.1 1 727 68 69 TYR CE2 C 117.8 0.1 1 728 68 69 TYR N N 124.4 0.1 1 729 69 70 THR H H 7.59 0.01 1 730 69 70 THR HA H 5.17 0.01 1 731 69 70 THR HB H 3.55 0.01 1 732 69 70 THR HG2 H 1.10 0.01 1 733 69 70 THR C C 172.3 0.1 1 734 69 70 THR CA C 61.32 0.1 1 735 69 70 THR CB C 72.19 0.1 1 736 69 70 THR CG2 C 21.46 0.1 1 737 69 70 THR N N 123.8 0.1 1 738 70 71 ASP H H 9.01 0.01 1 739 70 71 ASP HA H 4.56 0.01 1 740 70 71 ASP HB2 H 2.58 0.01 2 741 70 71 ASP HB3 H 3.10 0.01 2 742 70 71 ASP C C 177.4 0.1 1 743 70 71 ASP CA C 52.40 0.1 1 744 70 71 ASP CB C 41.60 0.1 1 745 70 71 ASP N N 126.8 0.1 1 746 71 72 GLY H H 8.54 0.01 1 747 71 72 GLY HA2 H 3.81 0.01 2 748 71 72 GLY HA3 H 4.75 0.01 2 749 71 72 GLY C C 175.2 0.1 1 750 71 72 GLY CA C 46.70 0.1 1 751 71 72 GLY N N 105.8 0.1 1 752 72 73 ASP H H 8.33 0.01 1 753 72 73 ASP HA H 4.74 0.01 1 754 72 73 ASP HB2 H 2.69 0.01 2 755 72 73 ASP HB3 H 2.97 0.01 2 756 72 73 ASP C C 175.5 0.1 1 757 72 73 ASP CA C 55.50 0.1 1 758 72 73 ASP CB C 41.90 0.1 1 759 72 73 ASP N N 119.1 0.1 1 760 73 74 GLY H H 7.82 0.01 1 761 73 74 GLY HA2 H 3.57 0.01 2 762 73 74 GLY HA3 H 4.31 0.01 2 763 73 74 GLY C C 170.2 0.1 1 764 73 74 GLY CA C 44.64 0.1 1 765 73 74 GLY N N 108.6 0.1 1 766 74 75 ASP H H 7.90 0.01 1 767 74 75 ASP HA H 5.20 0.01 1 768 74 75 ASP HB2 H 2.33 0.01 2 769 74 75 ASP HB3 H 2.43 0.01 2 770 74 75 ASP C C 172.9 0.1 1 771 74 75 ASP CA C 53.76 0.1 1 772 74 75 ASP CB C 42.39 0.1 1 773 74 75 ASP N N 118.9 0.1 1 774 75 76 TRP H H 9.45 0.01 1 775 75 76 TRP HA H 5.44 0.01 1 776 75 76 TRP HB2 H 3.09 0.01 2 777 75 76 TRP HB3 H 3.76 0.01 2 778 75 76 TRP HD1 H 6.94 0.01 1 779 75 76 TRP HE1 H 10.21 0.01 1 780 75 76 TRP HE3 H 7.33 0.01 1 781 75 76 TRP HZ2 H 7.22 0.01 1 782 75 76 TRP HZ3 H 6.00 0.01 1 783 75 76 TRP HH2 H 6.57 0.01 1 784 75 76 TRP C C 175.3 0.1 1 785 75 76 TRP CA C 56.38 0.1 1 786 75 76 TRP CB C 34.67 0.1 1 787 75 76 TRP CD1 C 129.2 0.1 1 788 75 76 TRP CE3 C 119.5 0.1 1 789 75 76 TRP CZ2 C 114.8 0.1 1 790 75 76 TRP CZ3 C 120.4 0.1 1 791 75 76 TRP CH2 C 123.1 0.1 1 792 75 76 TRP N N 123.0 0.1 1 793 75 76 TRP NE1 N 131.6 0.1 1 794 76 77 ALA H H 9.38 0.01 1 795 76 77 ALA HA H 5.24 0.01 1 796 76 77 ALA HB H 1.66 0.01 1 797 76 77 ALA C C 173.5 0.1 1 798 76 77 ALA CA C 51.97 0.1 1 799 76 77 ALA CB C 21.95 0.1 1 800 76 77 ALA N N 122.7 0.1 1 801 77 78 PHE H H 7.81 0.01 1 802 77 78 PHE HA H 4.72 0.01 1 803 77 78 PHE HB2 H 1.56 0.01 2 804 77 78 PHE HB3 H 2.59 0.01 2 805 77 78 PHE HD1 H 5.84 0.01 1 806 77 78 PHE HD2 H 5.84 0.01 1 807 77 78 PHE HE1 H 6.61 0.01 1 808 77 78 PHE HE2 H 6.61 0.01 1 809 77 78 PHE HZ H 6.70 0.01 1 810 77 78 PHE C C 174.4 0.1 1 811 77 78 PHE CA C 57.17 0.1 1 812 77 78 PHE CB C 41.11 0.1 1 813 77 78 PHE CD1 C 131.2 0.1 1 814 77 78 PHE CD2 C 131.2 0.1 1 815 77 78 PHE CE1 C 130.3 0.1 1 816 77 78 PHE CE2 C 130.3 0.1 1 817 77 78 PHE CZ C 129.0 0.1 1 818 77 78 PHE N N 120.6 0.1 1 819 78 79 GLU H H 8.21 0.01 1 820 78 79 GLU HA H 4.44 0.01 1 821 78 79 GLU HB2 H 1.69 0.01 2 822 78 79 GLU HB3 H 1.91 0.01 2 823 78 79 GLU HG2 H 2.19 0.01 1 824 78 79 GLU HG3 H 2.19 0.01 1 825 78 79 GLU C C 175.4 0.1 1 826 78 79 GLU CA C 55.04 0.1 1 827 78 79 GLU CB C 34.86 0.1 1 828 78 79 GLU CG C 37.53 0.1 1 829 78 79 GLU N N 125.9 0.1 1 830 79 80 ASN H H 9.32 0.01 1 831 79 80 ASN HA H 4.20 0.01 1 832 79 80 ASN HB2 H 2.69 0.01 2 833 79 80 ASN HB3 H 2.90 0.01 2 834 79 80 ASN HD21 H 6.86 0.01 2 835 79 80 ASN HD22 H 7.72 0.01 2 836 79 80 ASN C C 175.5 0.1 1 837 79 80 ASN CA C 54.07 0.1 1 838 79 80 ASN CB C 37.22 0.1 1 839 79 80 ASN N N 122.1 0.1 1 840 79 80 ASN ND2 N 114.4 0.1 1 841 80 81 GLY H H 8.19 0.01 1 842 80 81 GLY HA2 H 3.33 0.01 2 843 80 81 GLY HA3 H 3.89 0.01 2 844 80 81 GLY C C 172.9 0.1 1 845 80 81 GLY CA C 45.82 0.1 1 846 80 81 GLY N N 102.2 0.1 1 847 81 82 ASN H H 6.99 0.01 1 848 81 82 ASN HA H 4.62 0.01 1 849 81 82 ASN HB2 H 2.44 0.01 2 850 81 82 ASN HB3 H 2.75 0.01 2 851 81 82 ASN HD21 H 7.00 0.01 2 852 81 82 ASN HD22 H 7.57 0.01 2 853 81 82 ASN C C 172.9 0.1 1 854 81 82 ASN CA C 51.44 0.1 1 855 81 82 ASN CB C 42.74 0.1 1 856 81 82 ASN N N 117.4 0.1 1 857 81 82 ASN ND2 N 113.4 0.1 1 858 82 83 TRP H H 8.18 0.01 1 859 82 83 TRP HA H 4.90 0.01 1 860 82 83 TRP HB2 H 2.72 0.01 2 861 82 83 TRP HB3 H 2.95 0.01 2 862 82 83 TRP HD1 H 7.07 0.01 1 863 82 83 TRP HE1 H 9.91 0.01 1 864 82 83 TRP HE3 H 6.98 0.01 1 865 82 83 TRP HZ2 H 7.31 0.01 1 866 82 83 TRP HZ3 H 6.99 0.01 1 867 82 83 TRP HH2 H 7.04 0.01 1 868 82 83 TRP C C 175.8 0.1 1 869 82 83 TRP CA C 58.13 0.1 1 870 82 83 TRP CB C 30.33 0.1 1 871 82 83 TRP CD1 C 127.0 0.1 1 872 82 83 TRP CZ2 C 114.6 0.1 1 873 82 83 TRP CZ3 C 121.8 0.1 1 874 82 83 TRP CH2 C 124.5 0.1 1 875 82 83 TRP N N 121.5 0.1 1 876 82 83 TRP NE1 N 129.1 0.1 1 877 83 84 CYS H H 9.77 0.01 1 878 83 84 CYS HA H 5.46 0.01 1 879 83 84 CYS HB2 H 2.96 0.01 2 880 83 84 CYS HB3 H 3.13 0.01 2 881 83 84 CYS C C 173.7 0.1 1 882 83 84 CYS CA C 53.07 0.1 1 883 83 84 CYS CB C 45.54 0.1 1 884 83 84 CYS N N 118.1 0.1 1 885 84 85 GLY H H 9.41 0.01 1 886 84 85 GLY HA2 H 3.85 0.01 2 887 84 85 GLY HA3 H 4.06 0.01 2 888 84 85 GLY C C 173.5 0.1 1 889 84 85 GLY CA C 45.33 0.1 1 890 84 85 GLY N N 107.8 0.1 1 891 85 86 ILE H H 7.58 0.01 1 892 85 86 ILE HA H 4.02 0.01 1 893 85 86 ILE HB H 1.72 0.01 1 894 85 86 ILE HG12 H 1.04 0.01 2 895 85 86 ILE HG13 H 1.23 0.01 2 896 85 86 ILE HG2 H 0.94 0.01 1 897 85 86 ILE HD1 H 0.45 0.01 1 898 85 86 ILE C C 177.9 0.1 1 899 85 86 ILE CA C 58.98 0.1 1 900 85 86 ILE CB C 35.41 0.1 1 901 85 86 ILE CG1 C 26.84 0.1 1 902 85 86 ILE CG2 C 17.20 0.1 1 903 85 86 ILE CD1 C 9.27 0.1 1 904 85 86 ILE N N 128.8 0.1 1 905 86 87 LYS H H 9.63 0.01 1 906 86 87 LYS HA H 4.27 0.01 1 907 86 87 LYS HB2 H 2.00 0.01 2 908 86 87 LYS HB3 H 2.06 0.01 2 909 86 87 LYS HG2 H 1.64 0.01 2 910 86 87 LYS HG3 H 1.69 0.01 2 911 86 87 LYS HD2 H 1.43 0.01 2 912 86 87 LYS HD3 H 1.61 0.01 2 913 86 87 LYS HE2 H 2.86 0.01 2 914 86 87 LYS HE3 H 2.95 0.01 2 915 86 87 LYS C C 178.4 0.1 1 916 86 87 LYS CA C 57.75 0.1 1 917 86 87 LYS CB C 33.32 0.1 1 918 86 87 LYS CG C 29.84 0.1 1 919 86 87 LYS CD C 27.30 0.1 1 920 86 87 LYS CE C 41.86 0.1 1 921 86 87 LYS N N 130.1 0.1 1 922 87 88 ASN H H 8.49 0.01 1 923 87 88 ASN HA H 4.35 0.01 1 924 87 88 ASN HB2 H 2.70 0.01 2 925 87 88 ASN HB3 H 2.77 0.01 2 926 87 88 ASN HD21 H 7.04 0.01 2 927 87 88 ASN HD22 H 7.62 0.01 2 928 87 88 ASN C C 177.6 0.1 1 929 87 88 ASN CA C 56.13 0.1 1 930 87 88 ASN CB C 37.51 0.1 1 931 87 88 ASN N N 123.0 0.1 1 932 87 88 ASN ND2 N 112.8 0.1 1 933 88 89 SER H H 8.55 0.01 1 934 88 89 SER HA H 4.21 0.01 1 935 88 89 SER HB2 H 3.85 0.01 2 936 88 89 SER HB3 H 4.02 0.01 2 937 88 89 SER C C 176.1 0.1 1 938 88 89 SER CA C 59.69 0.1 1 939 88 89 SER CB C 62.23 0.1 1 940 88 89 SER N N 113.7 0.1 1 941 89 90 CYS H H 7.66 0.01 1 942 89 90 CYS HA H 4.40 0.01 1 943 89 90 CYS HB2 H 2.96 0.01 2 944 89 90 CYS HB3 H 3.04 0.01 2 945 89 90 CYS C C 175.7 0.1 1 946 89 90 CYS CA C 57.32 0.1 1 947 89 90 CYS CB C 36.87 0.1 1 948 89 90 CYS N N 120.4 0.1 1 949 90 91 LYS H H 7.64 0.01 1 950 90 91 LYS HA H 4.33 0.01 1 951 90 91 LYS HB2 H 1.76 0.01 2 952 90 91 LYS HB3 H 1.88 0.01 2 953 90 91 LYS HG2 H 1.39 0.01 1 954 90 91 LYS HG3 H 1.39 0.01 1 955 90 91 LYS HD2 H 1.61 0.01 1 956 90 91 LYS HD3 H 1.61 0.01 1 957 90 91 LYS HE2 H 2.92 0.01 1 958 90 91 LYS HE3 H 2.92 0.01 1 959 90 91 LYS C C 176.2 0.1 1 960 90 91 LYS CA C 56.41 0.1 1 961 90 91 LYS CB C 32.83 0.1 1 962 90 91 LYS CG C 24.63 0.1 1 963 90 91 LYS CD C 29.02 0.1 1 964 90 91 LYS CE C 42.18 0.1 1 965 90 91 LYS N N 118.3 0.1 1 966 91 92 GLN H H 7.87 0.01 1 967 91 92 GLN HA H 4.30 0.01 1 968 91 92 GLN HB2 H 2.08 0.01 1 969 91 92 GLN HB3 H 2.08 0.01 1 970 91 92 GLN HG2 H 2.31 0.01 1 971 91 92 GLN HG3 H 2.31 0.01 1 972 91 92 GLN HE21 H 6.82 0.01 2 973 91 92 GLN HE22 H 7.49 0.01 2 974 91 92 GLN C C 175.6 0.1 1 975 91 92 GLN CA C 55.52 0.1 1 976 91 92 GLN CB C 29.47 0.1 1 977 91 92 GLN CG C 33.78 0.1 1 978 91 92 GLN N N 119.8 0.1 1 979 91 92 GLN NE2 N 112.3 0.1 1 980 92 93 GLN H H 8.25 0.01 1 981 92 93 GLN HA H 4.55 0.01 1 982 92 93 GLN HB2 H 1.88 0.01 2 983 92 93 GLN HB3 H 2.06 0.01 2 984 92 93 GLN HG2 H 2.35 0.01 1 985 92 93 GLN HG3 H 2.35 0.01 1 986 92 93 GLN HE21 H 6.79 0.01 2 987 92 93 GLN HE22 H 7.47 0.01 2 988 92 93 GLN C C 174.0 0.1 1 989 92 93 GLN CA C 53.77 0.1 1 990 92 93 GLN CB C 28.72 0.1 1 991 92 93 GLN CG C 33.47 0.1 1 992 92 93 GLN N N 122.3 0.1 1 993 92 93 GLN NE2 N 112.1 0.1 1 994 93 94 PRO HA H 4.34 0.01 1 995 93 94 PRO HB2 H 2.20 0.01 2 996 93 94 PRO HB3 H 1.83 0.01 2 997 93 94 PRO HG2 H 1.93 0.01 1 998 93 94 PRO HG3 H 1.93 0.01 1 999 93 94 PRO HD2 H 3.58 0.01 2 1000 93 94 PRO HD3 H 3.68 0.01 2 1001 93 94 PRO C C 176.9 0.1 1 1002 93 94 PRO CA C 63.24 0.1 1 1003 93 94 PRO CB C 31.99 0.1 1 1004 93 94 PRO CG C 27.36 0.1 1 1005 93 94 PRO CD C 50.54 0.1 1 1006 94 95 GLN H H 8.50 0.01 1 1007 94 95 GLN HA H 4.27 0.01 1 1008 94 95 GLN HB2 H 2.06 0.01 1 1009 94 95 GLN HB3 H 2.06 0.01 1 1010 94 95 GLN HG2 H 2.34 0.01 1 1011 94 95 GLN HG3 H 2.34 0.01 1 1012 94 95 GLN C C 175.7 0.1 1 1013 94 95 GLN CA C 55.85 0.1 1 1014 94 95 GLN CB C 29.67 0.1 1 1015 94 95 GLN CG C 33.74 0.1 1 1016 94 95 GLN N N 120.5 0.1 1 1017 95 96 ASN H H 8.41 0.01 1 1018 95 96 ASN HA H 4.67 0.01 1 1019 95 96 ASN HB2 H 2.72 0.01 2 1020 95 96 ASN HB3 H 2.80 0.01 2 1021 95 96 ASN C C 174.9 0.1 1 1022 95 96 ASN CA C 54.30 0.1 1 1023 95 96 ASN CB C 38.83 0.1 1 1024 95 96 ASN N N 119.8 0.1 1 stop_ save_