data_6876 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N and 13C chemical shifts of T. cruzi Chagasin ; _BMRB_accession_number 6876 _BMRB_flat_file_name bmr6876.str _Entry_type original _Submission_date 2005-10-25 _Accession_date 2005-10-25 _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 Aido-Machado 'Rodolpho do' . . 2 Salmon Didier . . 3 Diehl Anne . . 4 Leidert Martina . . 5 Schmetzer Oliver . . 6 Lima Ana 'P. de A.' . 7 Scharfstein Julio . . 8 Oschkinat Hartmut . . 9 Pires Jose R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 544 "13C chemical shifts" 335 "15N chemical shifts" 113 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-01-29 original author . stop_ _Original_release_date 2007-01-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 15N and 13C assignments of the cysteine protease inhibitor Chagasin from Trypanosoma cruzi ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16680406 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Aido-Machado 'Rodolpho do' . . 2 Salmon Didier . . 3 Diehl Anne . . 4 Leidert Martina . . 5 Schmetzer Oliver . . 6 Lima Ana 'P. de A.' . 7 Scharfstein Julio . . 8 Oschkinat Hartmut . . 9 Pires Jose R. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 36 _Journal_issue 'Suppl. 5' _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 30 _Page_last 30 _Year 2006 _Details . loop_ _Keyword Chagasin 'cysteine protease inhibitor' 'NMR Assignments' 'Trypanosoma cruzi' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Chagasin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Chagasin $Chagasin stop_ _System_molecular_weight 12052.4 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Chagasin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Chagasin _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 111 _Mol_residue_sequence ; GSSHKVTKAHNGATLTVAVG ELVEIQLPSNPTTGFAWYFE GGTKESPNESMFTVENKYFP PDSKLLGAGGTEHFHVTVKA AGTHAVNLTYMRPWTGPSHD SERFTVYLKAN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2 GLY 2 3 SER 3 4 SER 4 5 HIS 5 6 LYS 6 7 VAL 7 8 THR 8 9 LYS 9 10 ALA 10 11 HIS 11 12 ASN 12 13 GLY 13 14 ALA 14 15 THR 15 16 LEU 16 17 THR 17 18 VAL 18 19 ALA 19 20 VAL 20 21 GLY 21 22 GLU 22 23 LEU 23 24 VAL 24 25 GLU 25 26 ILE 26 27 GLN 27 28 LEU 28 29 PRO 29 30 SER 30 31 ASN 31 32 PRO 32 33 THR 33 34 THR 34 35 GLY 35 36 PHE 36 37 ALA 37 38 TRP 38 39 TYR 39 40 PHE 40 41 GLU 41 42 GLY 42 43 GLY 43 44 THR 44 45 LYS 45 46 GLU 46 47 SER 47 48 PRO 48 49 ASN 49 50 GLU 50 51 SER 51 52 MET 52 53 PHE 53 54 THR 54 55 VAL 55 56 GLU 56 57 ASN 57 58 LYS 58 59 TYR 59 60 PHE 60 61 PRO 61 62 PRO 62 63 ASP 63 64 SER 64 65 LYS 65 66 LEU 66 67 LEU 67 68 GLY 68 69 ALA 69 70 GLY 70 71 GLY 71 72 THR 72 73 GLU 73 74 HIS 74 75 PHE 75 76 HIS 76 77 VAL 77 78 THR 78 79 VAL 79 80 LYS 80 81 ALA 81 82 ALA 82 83 GLY 83 84 THR 84 85 HIS 85 86 ALA 86 87 VAL 87 88 ASN 88 89 LEU 89 90 THR 90 91 TYR 91 92 MET 92 93 ARG 93 94 PRO 94 95 TRP 95 96 THR 96 97 GLY 97 98 PRO 98 99 SER 99 100 HIS 100 101 ASP 101 102 SER 102 103 GLU 103 104 ARG 104 105 PHE 105 106 THR 106 107 VAL 107 108 TYR 108 109 LEU 109 110 LYS 110 111 ALA 111 112 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 16421 Chagasin 100.00 111 100.00 100.00 1.63e-74 PDB 2FO8 "Solution Structure Of The Trypanosoma Cruzi Cysteine Protease Inhibitor Chagasin" 100.00 111 100.00 100.00 1.63e-74 PDB 2H7W "Crystal Structure Of Chagasin, The Endogenous Cysteine- Protease Inhibitor From Trypanosoma Cruzi" 98.20 131 99.08 99.08 2.84e-72 PDB 2NNR "Crystal Structure Of Chagasin, Cysteine Protease Inhibitor From Trypanosoma Cruzi" 98.20 110 100.00 100.00 3.39e-73 PDB 2NQD "Crystal Structure Of Cysteine Protease Inhibitor, Chagasin, In Complex With Human Cathepsin L" 98.20 109 100.00 100.00 3.21e-73 PDB 2OUL "The Structure Of Chagasin In Complex With A Cysteine Protease Clarifies The Binding Mode And Evolution Of A New Inhibitor Famil" 98.20 110 100.00 100.00 3.39e-73 PDB 3CBJ "Chagasin-cathepsin B Complex" 98.20 110 100.00 100.00 3.39e-73 PDB 3CBK "Chagasin-cathepsin B" 98.20 110 100.00 100.00 3.39e-73 PDB 3E1Z "Crystal Structure Of The Parasite Protesase Inhibitor Chagasin In Complex With Papain" 98.20 110 100.00 100.00 3.39e-73 EMBL CAC39242 "chagasin [Trypanosoma cruzi]" 98.20 110 100.00 100.00 3.39e-73 SP Q966X9 "RecName: Full=Chagasin [Trypanosoma cruzi]" 98.20 110 100.00 100.00 3.39e-73 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _Organism_acronym _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Chagasin 'Trypanosoma cruzi' 'Trypanosoma cruzi' 5693 Eukaryota Protista Trypanosoma cruzi 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 $Chagasin 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'pH 5.6' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Chagasin 0.3 mM '[U-13C; U-15N]' 'Phosphate Buffer' 20 mM . NaCl 50 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'pH 5.6' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Chagasin 0.7 mM '[U-13C; U-15N]' 'Phosphate Buffer' 20 mM . NaCl 50 mM . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details 'pH 5.6' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Chagasin 0.5 mM [U-15N] 'Phosphate Buffer' 20 mM . NaCl 50 mM . stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details 'pH 5.6' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Chagasin 1.2 mM . 'Phosphate Buffer' 20 mM . NaCl 50 mM . stop_ save_ ############################ # Computer software used # ############################ save_software_3 _Saveframe_category software _Name ARIA _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Michael Nilges et al.' 'Institut Pasteur' . stop_ _Details . save_ ############################# # NMR applied experiments # ############################# save_triple-resonance_experiments_1 _Saveframe_category NMR_applied_experiment _Experiment_name 'triple-resonance experiments' _Sample_label . save_ save_13C_NOESY_HMQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '13C_NOESY HMQC' _Sample_label . save_ save_15N_NOESY_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '15N NOESY HSQC' _Sample_label . save_ save_2D_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_2D_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label . save_ save_1H15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HSQC _Sample_label . save_ save_triple-resonance_experiments _Saveframe_category NMR_applied_experiment _Experiment_name 'triple-resonance experiments' _BMRB_pulse_sequence_accession_number . _Details . save_ save_13C_NOESY_HMQC _Saveframe_category NMR_applied_experiment _Experiment_name '13C NOESY HMQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_15N_NOESY_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '15N NOESY HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_2D_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_2D_TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_1H15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N HSQC' _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 5.6 0.1 pH temperature 298 1 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation 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_ _Experiment_label 'triple-resonance experiments' '13C_NOESY HMQC' '15N NOESY HSQC' '2D NOESY' '2D TOCSY' 1H15N_HSQC stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name Chagasin _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 2 SER H H 8.639 0.02 1 2 1 2 SER HA H 4.493 0.02 1 3 1 2 SER HB2 H 3.735 0.02 2 4 1 2 SER CA C 58.102 0.1 1 5 1 2 SER CB C 63.956 0.1 1 6 1 2 SER N N 116.438 0.05 1 7 2 3 SER H H 8.337 0.02 1 8 2 3 SER HA H 4.63 0.02 1 9 2 3 SER HB2 H 3.727 0.02 2 10 2 3 SER CA C 57.837 0.1 1 11 2 3 SER CB C 64.314 0.1 1 12 2 3 SER N N 117.467 0.05 1 13 3 4 HIS H H 8.615 0.02 1 14 3 4 HIS HA H 4.633 0.02 1 15 3 4 HIS HB2 H 2.993 0.02 2 16 3 4 HIS HB3 H 2.827 0.02 2 17 3 4 HIS HD2 H 6.911 0.02 1 18 3 4 HIS HE1 H 8.096 0.02 1 19 3 4 HIS CA C 55.1 0.1 1 20 3 4 HIS CB C 30.967 0.1 1 21 3 4 HIS CD2 C 119.015 0.1 1 22 3 4 HIS CE1 C 138.094 0.1 1 23 3 4 HIS N N 120.67 0.05 1 24 4 5 LYS H H 8.551 0.02 1 25 4 5 LYS HA H 4.878 0.02 1 26 4 5 LYS HB2 H 1.652 0.02 2 27 4 5 LYS HG2 H 1.181 0.02 2 28 4 5 LYS HD2 H 1.484 0.02 2 29 4 5 LYS HE2 H 2.804 0.02 2 30 4 5 LYS CA C 55.651 0.1 1 31 4 5 LYS CB C 33.111 0.1 1 32 4 5 LYS CG C 24.743 0.1 1 33 4 5 LYS CD C 28.873 0.1 1 34 4 5 LYS CE C 39.167 0.1 1 35 4 5 LYS N N 125.182 0.05 1 36 5 6 VAL H H 8.942 0.02 1 37 5 6 VAL HA H 4.378 0.02 1 38 5 6 VAL HB H 1.879 0.02 1 39 5 6 VAL HG1 H 0.843 0.02 2 40 5 6 VAL HG2 H 0.542 0.02 2 41 5 6 VAL CA C 60.208 0.1 1 42 5 6 VAL CB C 34.485 0.1 1 43 5 6 VAL CG1 C 22.511 0.1 2 44 5 6 VAL CG2 C 22.511 0.1 2 45 5 6 VAL N N 125.451 0.05 1 46 6 7 THR H H 10.257 0.02 1 47 6 7 THR HA H 5.164 0.02 1 48 6 7 THR HB H 4.717 0.02 1 49 6 7 THR HG2 H 1.1 0.02 1 50 6 7 THR CA C 59.426 0.1 1 51 6 7 THR CB C 71.761 0.1 1 52 6 7 THR CG2 C 21.264 0.1 1 53 6 7 THR N N 120.101 0.05 1 54 7 8 LYS H H 8.879 0.02 1 55 7 8 LYS HA H 3.916 0.02 1 56 7 8 LYS HB2 H 1.839 0.02 2 57 7 8 LYS HB3 H 1.736 0.02 2 58 7 8 LYS HG2 H 1.49 0.02 2 59 7 8 LYS HD2 H 1.672 0.02 2 60 7 8 LYS CA C 59.543 0.1 1 61 7 8 LYS CB C 32.308 0.1 1 62 7 8 LYS CG C 25.371 0.1 1 63 7 8 LYS CD C 29.568 0.1 1 64 7 8 LYS N N 119.004 0.05 1 65 8 9 ALA H H 7.882 0.02 1 66 8 9 ALA HA H 4.085 0.02 1 67 8 9 ALA HB H 1.076 0.02 1 68 8 9 ALA CA C 53.79 0.1 1 69 8 9 ALA CB C 17.956 0.1 1 70 8 9 ALA N N 120.459 0.05 1 71 9 10 HIS H H 8.171 0.02 1 72 9 10 HIS HA H 4.447 0.02 1 73 9 10 HIS HB2 H 3.454 0.02 2 74 9 10 HIS HB3 H 3.289 0.02 2 75 9 10 HIS HD2 H 7.001 0.02 1 76 9 10 HIS HE1 H 7.732 0.02 1 77 9 10 HIS CA C 57.833 0.1 1 78 9 10 HIS CB C 31.236 0.1 1 79 9 10 HIS CD2 C 119.755 0.1 1 80 9 10 HIS CE1 C 138.301 0.1 1 81 9 10 HIS N N 117.245 0.05 1 82 10 11 ASN H H 7.259 0.02 1 83 10 11 ASN HA H 3.989 0.02 1 84 10 11 ASN HB2 H 3.111 0.02 2 85 10 11 ASN HB3 H 2.928 0.02 2 86 10 11 ASN HD21 H 7.805 0.02 2 87 10 11 ASN HD22 H 6.982 0.02 2 88 10 11 ASN CA C 54.847 0.1 1 89 10 11 ASN CB C 38.314 0.1 1 90 10 11 ASN N N 116.756 0.05 1 91 10 11 ASN ND2 N 112.311 0.05 1 92 11 12 GLY H H 9.674 0.02 1 93 11 12 GLY HA2 H 4.237 0.02 2 94 11 12 GLY HA3 H 3.366 0.02 2 95 11 12 GLY CA C 44.865 0.1 1 96 11 12 GLY N N 117.479 0.05 1 97 12 13 ALA H H 8.499 0.02 1 98 12 13 ALA HA H 4.378 0.02 1 99 12 13 ALA HB H 1.533 0.02 1 100 12 13 ALA CA C 52.321 0.1 1 101 12 13 ALA CB C 20.216 0.1 1 102 12 13 ALA N N 124.125 0.05 1 103 13 14 THR H H 8.276 0.02 1 104 13 14 THR HA H 5.338 0.02 1 105 13 14 THR HB H 3.877 0.02 1 106 13 14 THR HG2 H 0.955 0.02 1 107 13 14 THR CA C 61.732 0.1 1 108 13 14 THR CB C 69.721 0.1 1 109 13 14 THR CG2 C 21.028 0.1 1 110 13 14 THR N N 114.303 0.05 1 111 14 15 LEU H H 9.244 0.02 1 112 14 15 LEU HA H 4.657 0.02 1 113 14 15 LEU HB2 H 1.277 0.02 2 114 14 15 LEU HB3 H 1.229 0.02 2 115 14 15 LEU HG H 1.333 0.02 1 116 14 15 LEU HD1 H 0.579 0.02 2 117 14 15 LEU CA C 53.289 0.1 1 118 14 15 LEU CB C 43.952 0.1 1 119 14 15 LEU CG C 27.752 0.1 1 120 14 15 LEU CD1 C 24.815 0.1 2 121 14 15 LEU N N 129.927 0.05 1 122 15 16 THR H H 8.481 0.02 1 123 15 16 THR HA H 4.973 0.02 1 124 15 16 THR HB H 4.051 0.02 1 125 15 16 THR HG2 H 1.166 0.02 1 126 15 16 THR CA C 62.021 0.1 1 127 15 16 THR CB C 68.808 0.1 1 128 15 16 THR CG2 C 21.455 0.1 1 129 15 16 THR N N 119.864 0.05 1 130 16 17 VAL H H 8.646 0.02 1 131 16 17 VAL HA H 4.608 0.02 1 132 16 17 VAL HB H 2.036 0.02 1 133 16 17 VAL HG1 H 0.524 0.02 2 134 16 17 VAL HG2 H 0.269 0.02 2 135 16 17 VAL CA C 58.233 0.1 1 136 16 17 VAL CB C 35.512 0.1 1 137 16 17 VAL CG1 C 18.95 0.1 2 138 16 17 VAL CG2 C 20.555 0.1 2 139 16 17 VAL N N 120.326 0.05 1 140 17 18 ALA H H 8.368 0.02 1 141 17 18 ALA HA H 5.097 0.02 1 142 17 18 ALA HB H 1.32 0.02 1 143 17 18 ALA CA C 49.567 0.1 1 144 17 18 ALA CB C 20.457 0.1 1 145 17 18 ALA N N 122.968 0.05 1 146 18 19 VAL H H 8.419 0.02 1 147 18 19 VAL HA H 3.202 0.02 1 148 18 19 VAL HB H 1.852 0.02 1 149 18 19 VAL HG1 H 0.752 0.02 2 150 18 19 VAL CA C 66.02 0.1 1 151 18 19 VAL CB C 31.021 0.1 1 152 18 19 VAL CG1 C 21.54 0.1 2 153 18 19 VAL N N 121.328 0.05 1 154 19 20 GLY H H 8.619 0.02 1 155 19 20 GLY HA2 H 4.332 0.02 2 156 19 20 GLY HA3 H 3.573 0.02 2 157 19 20 GLY CA C 44.915 0.1 1 158 19 20 GLY N N 116.375 0.05 1 159 20 21 GLU H H 7.854 0.02 1 160 20 21 GLU HA H 4.265 0.02 1 161 20 21 GLU HB2 H 2.316 0.02 2 162 20 21 GLU HB3 H 2.059 0.02 2 163 20 21 GLU HG2 H 2.401 0.02 2 164 20 21 GLU HG3 H 2.253 0.02 2 165 20 21 GLU CA C 56.678 0.1 1 166 20 21 GLU CB C 31.26 0.1 1 167 20 21 GLU CG C 38.074 0.1 1 168 20 21 GLU N N 120.578 0.05 1 169 21 22 LEU H H 8.218 0.02 1 170 21 22 LEU HA H 4.849 0.02 1 171 21 22 LEU HB2 H 1.591 0.02 2 172 21 22 LEU HB3 H 1.513 0.02 2 173 21 22 LEU HG H 1.319 0.02 1 174 21 22 LEU HD1 H 0.665 0.02 2 175 21 22 LEU CA C 54.564 0.1 1 176 21 22 LEU CB C 43.821 0.1 1 177 21 22 LEU CG C 27.64 0.1 1 178 21 22 LEU CD1 C 25.198 0.1 2 179 21 22 LEU N N 123.476 0.05 1 180 22 23 VAL H H 9.381 0.02 1 181 22 23 VAL HA H 4.406 0.02 1 182 22 23 VAL HB H 1.973 0.02 1 183 22 23 VAL HG1 H 0.837 0.02 2 184 22 23 VAL HG2 H 0.644 0.02 2 185 22 23 VAL CA C 61.453 0.1 1 186 22 23 VAL CB C 33.636 0.1 1 187 22 23 VAL CG1 C 21.197 0.1 2 188 22 23 VAL CG2 C 20.905 0.1 2 189 22 23 VAL N N 127.109 0.05 1 190 23 24 GLU H H 8.712 0.02 1 191 23 24 GLU HA H 4.925 0.02 1 192 23 24 GLU HB2 H 1.923 0.02 2 193 23 24 GLU HB3 H 1.795 0.02 2 194 23 24 GLU HG2 H 1.822 0.02 2 195 23 24 GLU HG3 H 1.535 0.02 2 196 23 24 GLU CA C 54.651 0.1 1 197 23 24 GLU CB C 31.512 0.1 1 198 23 24 GLU CG C 36.683 0.1 1 199 23 24 GLU N N 128.359 0.05 1 200 24 25 ILE H H 9.057 0.02 1 201 24 25 ILE HA H 4.466 0.02 1 202 24 25 ILE HB H 1.773 0.02 1 203 24 25 ILE HG12 H 1.573 0.02 2 204 24 25 ILE HG13 H 0.606 0.02 2 205 24 25 ILE HG2 H 0.132 0.02 1 206 24 25 ILE HD1 H 0.606 0.02 1 207 24 25 ILE CA C 60.325 0.1 1 208 24 25 ILE CB C 39.847 0.1 1 209 24 25 ILE CG1 C 27.03 0.1 1 210 24 25 ILE CG2 C 16.612 0.1 1 211 24 25 ILE CD1 C 14.626 0.1 1 212 24 25 ILE N N 126.74 0.05 1 213 25 26 GLN H H 8.418 0.02 1 214 25 26 GLN HA H 4.908 0.02 1 215 25 26 GLN HB2 H 1.572 0.02 2 216 25 26 GLN HB3 H 1.342 0.02 2 217 25 26 GLN HG2 H 1.83 0.02 2 218 25 26 GLN HG3 H 1.173 0.02 2 219 25 26 GLN HE21 H 7.239 0.02 2 220 25 26 GLN HE22 H 6.643 0.02 2 221 25 26 GLN CA C 53.734 0.1 1 222 25 26 GLN CB C 30.592 0.1 1 223 25 26 GLN CG C 32.37 0.1 1 224 25 26 GLN N N 126.64 0.05 1 225 25 26 GLN NE2 N 110.9 0.05 1 226 26 27 LEU H H 8.523 0.02 1 227 26 27 LEU HA H 4.734 0.02 1 228 26 27 LEU HB2 H 0.522 0.02 2 229 26 27 LEU HB3 H 0.421 0.02 2 230 26 27 LEU HG H 0.366 0.02 1 231 26 27 LEU HD1 H -0.65 0.02 2 232 26 27 LEU HD2 H -1.275 0.02 2 233 26 27 LEU CA C 50.806 0.1 1 234 26 27 LEU CB C 44.318 0.1 1 235 26 27 LEU CG C 25.152 0.1 1 236 26 27 LEU CD1 C 21.022 0.1 2 237 26 27 LEU CD2 C 23.345 0.1 2 238 26 27 LEU N N 123.386 0.05 1 239 27 28 PRO HA H 4.848 0.02 1 240 27 28 PRO HB2 H 2.407 0.02 2 241 27 28 PRO HB3 H 1.945 0.02 2 242 27 28 PRO HG2 H 2.18 0.02 2 243 27 28 PRO HG3 H 2.013 0.02 2 244 27 28 PRO HD2 H 4.036 0.02 2 245 27 28 PRO HD3 H 3.38 0.02 2 246 27 28 PRO CA C 62.909 0.1 1 247 27 28 PRO CB C 31.847 0.1 1 248 27 28 PRO CG C 27.399 0.1 1 249 27 28 PRO CD C 50.522 0.1 1 250 28 29 SER H H 8.334 0.02 1 251 28 29 SER HA H 4.776 0.02 1 252 28 29 SER HB2 H 4.12 0.02 2 253 28 29 SER HB3 H 3.879 0.02 2 254 28 29 SER CA C 58.035 0.1 1 255 28 29 SER CB C 66.614 0.1 1 256 28 29 SER N N 118.771 0.05 1 257 29 30 ASN H H 8.212 0.02 1 258 29 30 ASN HA H 5.583 0.02 1 259 29 30 ASN HB2 H 3.217 0.02 2 260 29 30 ASN HB3 H 2.742 0.02 2 261 29 30 ASN HD21 H 7.746 0.02 2 262 29 30 ASN HD22 H 6.976 0.02 2 263 29 30 ASN CA C 49.462 0.1 1 264 29 30 ASN CB C 39.079 0.1 1 265 29 30 ASN N N 121.051 0.05 1 266 29 30 ASN ND2 N 111.961 0.05 1 267 30 31 PRO HA H 4.727 0.02 1 268 30 31 PRO HB2 H 2.111 0.02 2 269 30 31 PRO HB3 H 1.796 0.02 2 270 30 31 PRO HG2 H 1.424 0.02 2 271 30 31 PRO HG3 H 1.256 0.02 2 272 30 31 PRO HD2 H 3.914 0.02 2 273 30 31 PRO HD3 H 3.602 0.02 2 274 30 31 PRO CA C 65.076 0.1 1 275 30 31 PRO CB C 31.861 0.1 1 276 30 31 PRO CG C 26.166 0.1 1 277 30 31 PRO CD C 51.322 0.1 1 278 31 32 THR H H 7.898 0.02 1 279 31 32 THR HA H 4.197 0.02 1 280 31 32 THR HB H 4.247 0.02 1 281 31 32 THR HG2 H 1.316 0.02 1 282 31 32 THR CA C 65.033 0.1 1 283 31 32 THR CB C 68.451 0.1 1 284 31 32 THR CG2 C 21.52 0.1 1 285 31 32 THR N N 113.209 0.05 1 286 32 33 THR H H 7.813 0.02 1 287 32 33 THR HA H 4.437 0.02 1 288 32 33 THR HB H 4.575 0.02 1 289 32 33 THR HG2 H 1.31 0.02 1 290 32 33 THR CA C 62.394 0.1 1 291 32 33 THR CB C 71.083 0.1 1 292 32 33 THR CG2 C 21.52 0.1 1 293 32 33 THR N N 109.579 0.05 1 294 33 34 GLY H H 7.819 0.02 1 295 33 34 GLY HA2 H 4.299 0.02 2 296 33 34 GLY HA3 H 3.69 0.02 2 297 33 34 GLY CA C 45.348 0.1 1 298 33 34 GLY N N 109.613 0.05 1 299 34 35 PHE H H 7.554 0.02 1 300 34 35 PHE HA H 3.845 0.02 1 301 34 35 PHE HB2 H 2.346 0.02 2 302 34 35 PHE HB3 H 0.746 0.02 2 303 34 35 PHE HD1 H 6.505 0.02 3 304 34 35 PHE HE1 H 7.119 0.02 3 305 34 35 PHE CA C 56.857 0.1 1 306 34 35 PHE CB C 39.77 0.1 1 307 34 35 PHE CD1 C 131.575 0.1 3 308 34 35 PHE CE1 C 130.321 0.1 3 309 34 35 PHE N N 120.788 0.05 1 310 35 36 ALA H H 7.854 0.02 1 311 35 36 ALA HA H 4.119 0.02 1 312 35 36 ALA HB H 1.261 0.02 1 313 35 36 ALA CA C 51.072 0.1 1 314 35 36 ALA CB C 21.479 0.1 1 315 35 36 ALA N N 116.992 0.05 1 316 36 37 TRP H H 8.918 0.02 1 317 36 37 TRP HA H 5.002 0.02 1 318 36 37 TRP HB2 H 3.099 0.02 2 319 36 37 TRP HB3 H 2.642 0.02 2 320 36 37 TRP HD1 H 7.41 0.02 1 321 36 37 TRP HE1 H 10.27 0.02 1 322 36 37 TRP HE3 H 7.074 0.02 1 323 36 37 TRP HZ2 H 6.941 0.02 1 324 36 37 TRP HZ3 H 6.759 0.02 1 325 36 37 TRP HH2 H 6.76 0.02 1 326 36 37 TRP CA C 57.269 0.1 1 327 36 37 TRP CB C 30.597 0.1 1 328 36 37 TRP CD1 C 126.669 0.1 1 329 36 37 TRP CE3 C 120.146 0.1 1 330 36 37 TRP CZ2 C 114.048 0.1 1 331 36 37 TRP CZ3 C 123.094 0.1 1 332 36 37 TRP CH2 C 123.094 0.1 1 333 36 37 TRP N N 118.969 0.05 1 334 36 37 TRP NE1 N 131.731 0.05 1 335 37 38 TYR H H 9.099 0.02 1 336 37 38 TYR HA H 4.776 0.02 1 337 37 38 TYR HB2 H 3.432 0.02 2 338 37 38 TYR HB3 H 2.531 0.02 2 339 37 38 TYR HD1 H 6.84 0.02 3 340 37 38 TYR HE1 H 6.717 0.02 3 341 37 38 TYR CA C 57.625 0.1 1 342 37 38 TYR CB C 44.09 0.1 1 343 37 38 TYR CD1 C 132.715 0.1 3 344 37 38 TYR CE1 C 117.994 0.1 3 345 37 38 TYR N N 118.748 0.05 1 346 38 39 PHE H H 8.961 0.02 1 347 38 39 PHE HA H 4.883 0.02 1 348 38 39 PHE HB2 H 3.47 0.02 2 349 38 39 PHE HB3 H 3.145 0.02 2 350 38 39 PHE HD1 H 7.499 0.02 3 351 38 39 PHE HE1 H 6.884 0.02 3 352 38 39 PHE HZ H 7.277 0.02 1 353 38 39 PHE CA C 58.995 0.1 1 354 38 39 PHE CB C 40.255 0.1 1 355 38 39 PHE CD1 C 133.616 0.1 3 356 38 39 PHE CE1 C 127.53 0.1 3 357 38 39 PHE CZ C 130.257 0.1 1 358 38 39 PHE N N 119.83 0.05 1 359 39 40 GLU H H 9.172 0.02 1 360 39 40 GLU HA H 4.034 0.02 1 361 39 40 GLU HB2 H 2.088 0.02 2 362 39 40 GLU HG2 H 2.334 0.02 2 363 39 40 GLU CA C 58.788 0.1 1 364 39 40 GLU CB C 29.597 0.1 1 365 39 40 GLU CG C 35.852 0.1 1 366 39 40 GLU N N 121.361 0.05 1 367 40 41 GLY H H 8.924 0.02 1 368 40 41 GLY HA2 H 4.264 0.02 2 369 40 41 GLY HA3 H 3.782 0.02 2 370 40 41 GLY CA C 44.855 0.1 1 371 40 41 GLY N N 111.788 0.05 1 372 41 42 GLY H H 8.642 0.02 1 373 41 42 GLY HA2 H 3.904 0.02 2 374 41 42 GLY HA3 H 3.161 0.02 2 375 41 42 GLY CA C 46.36 0.1 1 376 41 42 GLY N N 107.31 0.05 1 377 42 43 THR H H 7.293 0.02 1 378 42 43 THR HA H 5.102 0.02 1 379 42 43 THR HB H 4.407 0.02 1 380 42 43 THR HG2 H 1.226 0.02 1 381 42 43 THR CA C 58.944 0.1 1 382 42 43 THR CB C 70.915 0.1 1 383 42 43 THR CG2 C 20.913 0.1 1 384 42 43 THR N N 109.837 0.05 1 385 43 44 LYS H H 9.146 0.02 1 386 43 44 LYS HA H 4.887 0.02 1 387 43 44 LYS HB2 H 2.164 0.02 2 388 43 44 LYS HB3 H 1.87 0.02 2 389 43 44 LYS HG2 H 1.166 0.02 2 390 43 44 LYS HD2 H 1.628 0.02 2 391 43 44 LYS CA C 55.266 0.1 1 392 43 44 LYS CB C 33.689 0.1 1 393 43 44 LYS CG C 25.645 0.1 1 394 43 44 LYS CD C 28.648 0.1 1 395 43 44 LYS N N 121.964 0.05 1 396 44 45 GLU H H 7.96 0.02 1 397 44 45 GLU HA H 4.311 0.02 1 398 44 45 GLU HB2 H 2.096 0.02 2 399 44 45 GLU HB3 H 1.831 0.02 2 400 44 45 GLU HG2 H 2.335 0.02 2 401 44 45 GLU CA C 55.404 0.1 1 402 44 45 GLU CB C 30.81 0.1 1 403 44 45 GLU CG C 36.25 0.1 1 404 44 45 GLU N N 117.703 0.05 1 405 45 46 SER H H 8.275 0.02 1 406 45 46 SER HA H 3.57 0.02 1 407 45 46 SER HB2 H 4.006 0.02 2 408 45 46 SER CA C 54.679 0.1 1 409 45 46 SER CB C 65.14 0.1 1 410 45 46 SER N N 111.602 0.05 1 411 46 47 PRO HA H 4.319 0.02 1 412 46 47 PRO HB2 H 2.261 0.02 2 413 46 47 PRO HB3 H 1.825 0.02 2 414 46 47 PRO HG2 H 1.983 0.02 2 415 46 47 PRO HG3 H 1.832 0.02 2 416 46 47 PRO HD2 H 3.204 0.02 2 417 46 47 PRO HD3 H 2.666 0.02 2 418 46 47 PRO CA C 63.524 0.1 1 419 46 47 PRO CB C 32.177 0.1 1 420 46 47 PRO CG C 26.962 0.1 1 421 46 47 PRO CD C 50.471 0.1 1 422 47 48 ASN H H 7.557 0.02 1 423 47 48 ASN HA H 4.438 0.02 1 424 47 48 ASN HB2 H 2.6 0.02 2 425 47 48 ASN HD21 H 7.633 0.02 2 426 47 48 ASN HD22 H 7.017 0.02 2 427 47 48 ASN CA C 52.795 0.1 1 428 47 48 ASN CB C 37.788 0.1 1 429 47 48 ASN N N 114.338 0.05 1 430 47 48 ASN ND2 N 111.875 0.05 1 431 48 49 GLU H H 9.024 0.02 1 432 48 49 GLU HA H 4.064 0.02 1 433 48 49 GLU HB2 H 1.941 0.02 2 434 48 49 GLU HG2 H 2.251 0.02 2 435 48 49 GLU CA C 58.131 0.1 1 436 48 49 GLU CB C 29.36 0.1 1 437 48 49 GLU CG C 36.405 0.1 1 438 48 49 GLU N N 126.984 0.05 1 439 49 50 SER H H 7.988 0.02 1 440 49 50 SER HA H 4.113 0.02 1 441 49 50 SER HB2 H 3.79 0.02 2 442 49 50 SER CA C 60.253 0.1 1 443 49 50 SER CB C 62.714 0.1 1 444 49 50 SER N N 112.491 0.05 1 445 50 51 MET H H 7.329 0.02 1 446 50 51 MET HA H 4.45 0.02 1 447 50 51 MET HB2 H 1.896 0.02 2 448 50 51 MET HG2 H 2.78 0.02 2 449 50 51 MET HG3 H 2.231 0.02 2 450 50 51 MET HE H 2.021 0.02 1 451 50 51 MET CA C 55.74 0.1 1 452 50 51 MET CB C 33.725 0.1 1 453 50 51 MET CG C 32.653 0.1 1 454 50 51 MET CE C 18.977 0.1 1 455 50 51 MET N N 117.851 0.05 1 456 51 52 PHE H H 7.417 0.02 1 457 51 52 PHE HA H 5.08 0.02 1 458 51 52 PHE HB2 H 2.883 0.02 2 459 51 52 PHE HB3 H 2.692 0.02 2 460 51 52 PHE HD1 H 6.657 0.02 3 461 51 52 PHE HE1 H 7.116 0.02 3 462 51 52 PHE HZ H 7.317 0.02 1 463 51 52 PHE CA C 56.374 0.1 1 464 51 52 PHE CB C 39.901 0.1 1 465 51 52 PHE CD1 C 132.428 0.1 3 466 51 52 PHE N N 112.218 0.05 1 467 52 53 THR H H 8.827 0.02 1 468 52 53 THR HA H 4.822 0.02 1 469 52 53 THR HB H 4.351 0.02 1 470 52 53 THR HG2 H 1.235 0.02 1 471 52 53 THR CA C 60.003 0.1 1 472 52 53 THR CB C 70.802 0.1 1 473 52 53 THR CG2 C 21.969 0.1 1 474 52 53 THR N N 113.248 0.05 1 475 53 54 VAL H H 8.904 0.02 1 476 53 54 VAL HA H 5.371 0.02 1 477 53 54 VAL HB H 2.181 0.02 1 478 53 54 VAL HG1 H 1.339 0.02 2 479 53 54 VAL CA C 61.289 0.1 1 480 53 54 VAL CB C 36.174 0.1 1 481 53 54 VAL CG1 C 22.808 0.1 2 482 53 54 VAL N N 120.663 0.05 1 483 54 55 GLU H H 8.601 0.02 1 484 54 55 GLU HA H 4.861 0.02 1 485 54 55 GLU HB2 H 2.155 0.02 2 486 54 55 GLU HB3 H 1.957 0.02 2 487 54 55 GLU HG2 H 2.294 0.02 2 488 54 55 GLU CA C 55.048 0.1 1 489 54 55 GLU CB C 33.511 0.1 1 490 54 55 GLU CG C 36.541 0.1 1 491 54 55 GLU N N 126.267 0.05 1 492 55 56 ASN H H 9.067 0.02 1 493 55 56 ASN HA H 5.577 0.02 1 494 55 56 ASN HB2 H 2.234 0.02 2 495 55 56 ASN HB3 H 2.155 0.02 2 496 55 56 ASN HD21 H 7.514 0.02 2 497 55 56 ASN HD22 H 5.758 0.02 2 498 55 56 ASN CA C 52.058 0.1 1 499 55 56 ASN CB C 43.748 0.1 1 500 55 56 ASN N N 122.864 0.05 1 501 55 56 ASN ND2 N 114.449 0.05 1 502 56 57 LYS H H 8.319 0.02 1 503 56 57 LYS HA H 4.283 0.02 1 504 56 57 LYS HB2 H 1.492 0.02 2 505 56 57 LYS HG2 H 1.002 0.02 2 506 56 57 LYS HD2 H 1.464 0.02 2 507 56 57 LYS HE2 H 2.613 0.02 2 508 56 57 LYS CA C 55.703 0.1 1 509 56 57 LYS CB C 37.144 0.1 1 510 56 57 LYS CG C 24.542 0.1 1 511 56 57 LYS CD C 28.624 0.1 1 512 56 57 LYS N N 122.361 0.05 1 513 57 58 TYR H H 8.449 0.02 1 514 57 58 TYR HA H 5.036 0.02 1 515 57 58 TYR HB2 H 3.096 0.02 2 516 57 58 TYR HB3 H 2.585 0.02 2 517 57 58 TYR HD1 H 7.204 0.02 3 518 57 58 TYR HE1 H 6.883 0.02 3 519 57 58 TYR CA C 56.974 0.1 1 520 57 58 TYR CB C 39.803 0.1 1 521 57 58 TYR N N 124.17 0.05 1 522 58 59 PHE H H 8.485 0.02 1 523 58 59 PHE HA H 4.572 0.02 1 524 58 59 PHE HB2 H 2.727 0.02 2 525 58 59 PHE HB3 H 2.644 0.02 2 526 58 59 PHE HD1 H 6.831 0.02 3 527 58 59 PHE HE1 H 6.977 0.02 3 528 58 59 PHE CA C 54.075 0.1 1 529 58 59 PHE CB C 39.706 0.1 1 530 58 59 PHE CD1 C 131.238 0.1 3 531 58 59 PHE N N 128.832 0.05 1 532 59 60 PRO HA H 4.502 0.02 1 533 59 60 PRO HB2 H 1.95 0.02 2 534 59 60 PRO HG2 H 2.034 0.02 2 535 59 60 PRO HD2 H 3.683 0.02 2 536 59 60 PRO HD3 H 3.513 0.02 2 537 59 60 PRO CG C 27.044 0.1 1 538 59 60 PRO CD C 50.908 0.1 1 539 60 61 PRO HA H 4.412 0.02 1 540 60 61 PRO HB2 H 2.209 0.02 2 541 60 61 PRO HB3 H 1.947 0.02 2 542 60 61 PRO HG2 H 1.987 0.02 2 543 60 61 PRO HG3 H 1.841 0.02 2 544 60 61 PRO HD2 H 3.538 0.02 2 545 60 61 PRO CA C 62.419 0.1 1 546 60 61 PRO CB C 31.886 0.1 1 547 60 61 PRO CG C 26.954 0.1 1 548 60 61 PRO CD C 49.371 0.1 1 549 61 62 ASP H H 8.395 0.02 1 550 61 62 ASP HA H 4.468 0.02 1 551 61 62 ASP HB2 H 2.627 0.02 2 552 61 62 ASP CA C 54.653 0.1 1 553 61 62 ASP CB C 41.402 0.1 1 554 61 62 ASP N N 121.17 0.05 1 555 62 63 SER H H 8.058 0.02 1 556 62 63 SER HA H 4.279 0.02 1 557 62 63 SER HB2 H 3.932 0.02 2 558 62 63 SER HB3 H 3.781 0.02 2 559 62 63 SER CA C 58.952 0.1 1 560 62 63 SER CB C 63.795 0.1 1 561 62 63 SER N N 116.143 0.05 1 562 63 64 LYS H H 8.493 0.02 1 563 63 64 LYS HA H 4.251 0.02 1 564 63 64 LYS HB2 H 1.898 0.02 2 565 63 64 LYS HB3 H 1.772 0.02 2 566 63 64 LYS HG2 H 1.439 0.02 2 567 63 64 LYS HD2 H 1.664 0.02 2 568 63 64 LYS HE2 H 2.97 0.02 2 569 63 64 LYS CA C 56.787 0.1 1 570 63 64 LYS CB C 31.729 0.1 1 571 63 64 LYS CG C 24.925 0.1 1 572 63 64 LYS CD C 28.616 0.1 1 573 63 64 LYS CE C 41.621 0.1 1 574 63 64 LYS N N 121.19 0.05 1 575 64 65 LEU H H 7.78 0.02 1 576 64 65 LEU HA H 4.343 0.02 1 577 64 65 LEU HB2 H 1.562 0.02 2 578 64 65 LEU HG H 1.545 0.02 1 579 64 65 LEU HD1 H 0.894 0.02 2 580 64 65 LEU HD2 H 0.841 0.02 2 581 64 65 LEU CA C 54.561 0.1 1 582 64 65 LEU CB C 41.911 0.1 1 583 64 65 LEU CG C 26.772 0.1 1 584 64 65 LEU CD1 C 24.594 0.1 2 585 64 65 LEU CD2 C 23.475 0.1 2 586 64 65 LEU N N 121.26 0.05 1 587 65 66 LEU H H 8.13 0.02 1 588 65 66 LEU HA H 4.165 0.02 1 589 65 66 LEU HB2 H 1.604 0.02 2 590 65 66 LEU HG H 1.598 0.02 1 591 65 66 LEU HD1 H 0.903 0.02 2 592 65 66 LEU HD2 H 0.89 0.02 2 593 65 66 LEU CA C 56.288 0.1 1 594 65 66 LEU CB C 41.586 0.1 1 595 65 66 LEU CG C 26.941 0.1 1 596 65 66 LEU CD1 C 24.757 0.1 2 597 65 66 LEU CD2 C 23.633 0.1 2 598 65 66 LEU N N 123.591 0.05 1 599 66 67 GLY H H 8.676 0.02 1 600 66 67 GLY HA2 H 4.016 0.02 2 601 66 67 GLY HA3 H 3.776 0.02 2 602 66 67 GLY CA C 45.555 0.1 1 603 66 67 GLY N N 110.855 0.05 1 604 67 68 ALA H H 7.672 0.02 1 605 67 68 ALA HA H 4.341 0.02 1 606 67 68 ALA HB H 1.417 0.02 1 607 67 68 ALA CA C 52.195 0.1 1 608 67 68 ALA CB C 19.758 0.1 1 609 67 68 ALA N N 122.77 0.05 1 610 68 69 GLY H H 8.355 0.02 1 611 68 69 GLY HA2 H 4.049 0.02 2 612 68 69 GLY CA C 44.814 0.1 1 613 68 69 GLY N N 107.312 0.05 1 614 69 70 GLY H H 8.224 0.02 1 615 69 70 GLY HA2 H 4.409 0.02 2 616 69 70 GLY HA3 H 4.244 0.02 2 617 69 70 GLY CA C 44.435 0.1 1 618 69 70 GLY N N 109.867 0.05 1 619 70 71 THR H H 8.399 0.02 1 620 70 71 THR HA H 5.096 0.02 1 621 70 71 THR HB H 3.796 0.02 1 622 70 71 THR HG2 H 0.974 0.02 1 623 70 71 THR CA C 60.918 0.1 1 624 70 71 THR CB C 72.099 0.1 1 625 70 71 THR CG2 C 21.99 0.1 1 626 70 71 THR N N 116.257 0.05 1 627 71 72 GLU H H 9.581 0.02 1 628 71 72 GLU HA H 5.065 0.02 1 629 71 72 GLU HB2 H 1.985 0.02 2 630 71 72 GLU HB3 H 1.881 0.02 2 631 71 72 GLU HG2 H 2.521 0.02 2 632 71 72 GLU HG3 H 2.319 0.02 2 633 71 72 GLU CA C 56.775 0.1 1 634 71 72 GLU CB C 33.6 0.1 1 635 71 72 GLU CG C 40.35 0.1 1 636 71 72 GLU N N 123.854 0.05 1 637 72 73 HIS H H 9.311 0.02 1 638 72 73 HIS HA H 5.705 0.02 1 639 72 73 HIS HB2 H 3.002 0.02 2 640 72 73 HIS HB3 H 2.654 0.02 2 641 72 73 HIS HE1 H 7.377 0.02 1 642 72 73 HIS CA C 53.224 0.1 1 643 72 73 HIS CB C 31.729 0.1 1 644 72 73 HIS CE1 C 137.32 0.1 1 645 72 73 HIS N N 121.194 0.05 1 646 73 74 PHE H H 9.61 0.02 1 647 73 74 PHE HA H 5.075 0.02 1 648 73 74 PHE HB2 H 2.816 0.02 2 649 73 74 PHE HB3 H 2.583 0.02 2 650 73 74 PHE HD1 H 6.876 0.02 3 651 73 74 PHE CA C 56.75 0.1 1 652 73 74 PHE CB C 40.901 0.1 1 653 73 74 PHE CD1 C 130.788 0.1 3 654 73 74 PHE N N 121.391 0.05 1 655 74 75 HIS H H 9.594 0.02 1 656 74 75 HIS HA H 5.325 0.02 1 657 74 75 HIS HB2 H 3.21 0.02 2 658 74 75 HIS HB3 H 2.987 0.02 2 659 74 75 HIS HE1 H 7.818 0.02 1 660 74 75 HIS CA C 53.871 0.1 1 661 74 75 HIS CB C 30.407 0.1 1 662 74 75 HIS CE1 C 138.7 0.1 1 663 74 75 HIS N N 124.449 0.05 1 664 75 76 VAL H H 9.793 0.02 1 665 75 76 VAL HA H 5.13 0.02 1 666 75 76 VAL HB H 2.001 0.02 1 667 75 76 VAL HG1 H 0.905 0.02 2 668 75 76 VAL HG2 H 0.609 0.02 2 669 75 76 VAL CA C 61.357 0.1 1 670 75 76 VAL CB C 33.847 0.1 1 671 75 76 VAL CG1 C 21.129 0.1 2 672 75 76 VAL CG2 C 21.14 0.1 2 673 75 76 VAL N N 130.112 0.05 1 674 76 77 THR H H 8.713 0.02 1 675 76 77 THR HA H 4.863 0.02 1 676 76 77 THR HB H 4.031 0.02 1 677 76 77 THR HG2 H 0.894 0.02 1 678 76 77 THR CA C 61.751 0.1 1 679 76 77 THR CB C 69.207 0.1 1 680 76 77 THR CG2 C 20.365 0.1 1 681 76 77 THR N N 123.73 0.05 1 682 77 78 VAL H H 8.668 0.02 1 683 77 78 VAL HA H 3.816 0.02 1 684 77 78 VAL HB H 2.043 0.02 1 685 77 78 VAL HG1 H 0.914 0.02 2 686 77 78 VAL HG2 H 0.837 0.02 2 687 77 78 VAL CA C 63.892 0.1 1 688 77 78 VAL CB C 31.146 0.1 1 689 77 78 VAL CG1 C 22.832 0.1 2 690 77 78 VAL CG2 C 22.979 0.1 2 691 77 78 VAL N N 127.028 0.05 1 692 78 79 LYS H H 8.558 0.02 1 693 78 79 LYS HA H 4.461 0.02 1 694 78 79 LYS HB2 H 1.82 0.02 2 695 78 79 LYS HB3 H 1.35 0.02 2 696 78 79 LYS HG2 H 1.35 0.02 2 697 78 79 LYS HD2 H 1.565 0.02 2 698 78 79 LYS HE2 H 2.886 0.02 2 699 78 79 LYS CA C 55.4 0.1 1 700 78 79 LYS CB C 33.12 0.1 1 701 78 79 LYS CG C 23.698 0.1 1 702 78 79 LYS CD C 27.918 0.1 1 703 78 79 LYS CE C 41.383 0.1 1 704 78 79 LYS N N 125.21 0.05 1 705 79 80 ALA H H 7.314 0.02 1 706 79 80 ALA HA H 4.696 0.02 1 707 79 80 ALA HB H 1.568 0.02 1 708 79 80 ALA CA C 50.741 0.1 1 709 79 80 ALA CB C 23.386 0.1 1 710 79 80 ALA N N 121.098 0.05 1 711 80 81 ALA H H 8.662 0.02 1 712 80 81 ALA HA H 3.992 0.02 1 713 80 81 ALA HB H 1.408 0.02 1 714 80 81 ALA CA C 52.379 0.1 1 715 80 81 ALA CB C 19.3 0.1 1 716 80 81 ALA N N 123.986 0.05 1 717 81 82 GLY H H 8.452 0.02 1 718 81 82 GLY HA2 H 4.252 0.02 2 719 81 82 GLY HA3 H 3.666 0.02 2 720 81 82 GLY CA C 43.751 0.1 1 721 81 82 GLY N N 108.515 0.05 1 722 82 83 THR H H 8.129 0.02 1 723 82 83 THR HA H 4.913 0.02 1 724 82 83 THR HB H 3.864 0.02 1 725 82 83 THR HG2 H 0.939 0.02 1 726 82 83 THR CA C 61.978 0.1 1 727 82 83 THR CB C 68.708 0.1 1 728 82 83 THR CG2 C 21.481 0.1 1 729 82 83 THR N N 115.51 0.05 1 730 83 84 HIS H H 9.021 0.02 1 731 83 84 HIS HA H 4.918 0.02 1 732 83 84 HIS HB2 H 2.901 0.02 2 733 83 84 HIS HB3 H 2.788 0.02 2 734 83 84 HIS HE1 H 7.818 0.02 1 735 83 84 HIS CA C 54.091 0.1 1 736 83 84 HIS CB C 32.732 0.1 1 737 83 84 HIS CE1 C 138.744 0.1 1 738 83 84 HIS N N 127.934 0.05 1 739 84 85 ALA H H 9.072 0.02 1 740 84 85 ALA HA H 4.497 0.02 1 741 84 85 ALA HB H 1.352 0.02 1 742 84 85 ALA CA C 51.569 0.1 1 743 84 85 ALA CB C 19.776 0.1 1 744 84 85 ALA N N 127.52 0.05 1 745 85 86 VAL H H 8.592 0.02 1 746 85 86 VAL HA H 3.998 0.02 1 747 85 86 VAL HB H 2.046 0.02 1 748 85 86 VAL HG1 H 0.589 0.02 2 749 85 86 VAL HG2 H 0.267 0.02 2 750 85 86 VAL CA C 62.025 0.1 1 751 85 86 VAL CB C 30.96 0.1 1 752 85 86 VAL CG1 C 20.067 0.1 2 753 85 86 VAL CG2 C 20.067 0.1 2 754 85 86 VAL N N 126.143 0.05 1 755 86 87 ASN H H 8.777 0.02 1 756 86 87 ASN HA H 5.393 0.02 1 757 86 87 ASN HB2 H 2.701 0.02 2 758 86 87 ASN HD21 H 7.563 0.02 2 759 86 87 ASN HD22 H 6.63 0.02 2 760 86 87 ASN CA C 52.096 0.1 1 761 86 87 ASN CB C 40.691 0.1 1 762 86 87 ASN N N 124.452 0.05 1 763 86 87 ASN ND2 N 114.127 0.05 1 764 87 88 LEU H H 9.334 0.02 1 765 87 88 LEU HA H 4.887 0.02 1 766 87 88 LEU HB2 H 1.494 0.02 2 767 87 88 LEU HB3 H 1.246 0.02 2 768 87 88 LEU HG H 0.659 0.02 1 769 87 88 LEU HD1 H -0.46 0.02 2 770 87 88 LEU HD2 H -0.806 0.02 2 771 87 88 LEU CA C 53.155 0.1 1 772 87 88 LEU CB C 47.864 0.1 1 773 87 88 LEU CG C 26.174 0.1 1 774 87 88 LEU CD1 C 24.757 0.1 2 775 87 88 LEU CD2 C 21.99 0.1 2 776 87 88 LEU N N 124.87 0.05 1 777 88 89 THR H H 9.392 0.02 1 778 88 89 THR HA H 5.16 0.02 1 779 88 89 THR HB H 3.836 0.02 1 780 88 89 THR HG2 H 1.085 0.02 1 781 88 89 THR CA C 62.016 0.1 1 782 88 89 THR CB C 71.459 0.1 1 783 88 89 THR CG2 C 22.339 0.1 1 784 88 89 THR N N 118.498 0.05 1 785 89 90 TYR H H 8.534 0.02 1 786 89 90 TYR HA H 4.42 0.02 1 787 89 90 TYR HB2 H 2.263 0.02 2 788 89 90 TYR HB3 H 0.042 0.02 2 789 89 90 TYR HD1 H 5.581 0.02 3 790 89 90 TYR HE1 H 6.468 0.02 3 791 89 90 TYR CA C 55.844 0.1 1 792 89 90 TYR CB C 36.467 0.1 1 793 89 90 TYR CD1 C 132.528 0.1 3 794 89 90 TYR CE1 C 117.475 0.1 3 795 89 90 TYR N N 132.65 0.05 1 796 90 91 MET H H 8.969 0.02 1 797 90 91 MET HA H 4.648 0.02 1 798 90 91 MET HB2 H 1.726 0.02 2 799 90 91 MET HB3 H 1.44 0.02 2 800 90 91 MET HG2 H 2.502 0.02 2 801 90 91 MET HG3 H 1.766 0.02 2 802 90 91 MET HE H 1.84 0.02 1 803 90 91 MET CA C 54.907 0.1 1 804 90 91 MET CB C 35.138 0.1 1 805 90 91 MET CG C 30.881 0.1 1 806 90 91 MET CE C 18.492 0.1 1 807 90 91 MET N N 122.358 0.05 1 808 91 92 ARG H H 7.633 0.02 1 809 91 92 ARG HA H 4.333 0.02 1 810 91 92 ARG HB2 H 0.76 0.02 2 811 91 92 ARG HB3 H 0.036 0.02 2 812 91 92 ARG HG2 H 0.349 0.02 2 813 91 92 ARG HG3 H -0.126 0.02 2 814 91 92 ARG HD2 H 2.603 0.02 2 815 91 92 ARG HE H 6.43 0.02 1 816 91 92 ARG CA C 52.069 0.1 1 817 91 92 ARG CB C 28.493 0.1 1 818 91 92 ARG CG C 25.358 0.1 1 819 91 92 ARG N N 120.137 0.05 1 820 91 92 ARG NE N 85.08 0.05 1 821 92 93 PRO HA H 3.574 0.02 1 822 92 93 PRO HB2 H 1.683 0.02 2 823 92 93 PRO HB3 H 1.362 0.02 2 824 92 93 PRO HG2 H 1.825 0.02 2 825 92 93 PRO HG3 H 1.614 0.02 2 826 92 93 PRO HD2 H 3.536 0.02 2 827 92 93 PRO CA C 64.844 0.1 1 828 92 93 PRO CB C 30.921 0.1 1 829 92 93 PRO CG C 27.115 0.1 1 830 92 93 PRO CD C 50.099 0.1 1 831 93 94 TRP H H 6.89 0.02 1 832 93 94 TRP HA H 4.543 0.02 1 833 93 94 TRP HB2 H 3.319 0.02 2 834 93 94 TRP HB3 H 3.229 0.02 2 835 93 94 TRP HD1 H 7.107 0.02 1 836 93 94 TRP HE1 H 10.255 0.02 1 837 93 94 TRP HE3 H 7.564 0.02 1 838 93 94 TRP HZ2 H 7.394 0.02 1 839 93 94 TRP HZ3 H 7.172 0.02 1 840 93 94 TRP HH2 H 7.191 0.02 1 841 93 94 TRP CA C 58.247 0.1 1 842 93 94 TRP CB C 27.622 0.1 1 843 93 94 TRP CD1 C 127.83 0.1 1 844 93 94 TRP CE3 C 119.853 0.1 1 845 93 94 TRP CZ2 C 114.658 0.1 1 846 93 94 TRP CZ3 C 122.683 0.1 1 847 93 94 TRP CH2 C 125.094 0.1 1 848 93 94 TRP N N 113.035 0.05 1 849 93 94 TRP NE1 N 130.787 0.05 1 850 94 95 THR H H 6.747 0.02 1 851 94 95 THR HA H 4.292 0.02 1 852 94 95 THR HB H 3.977 0.02 1 853 94 95 THR HG2 H 0.836 0.02 1 854 94 95 THR CA C 62.261 0.1 1 855 94 95 THR CB C 69.71 0.1 1 856 94 95 THR CG2 C 21.012 0.1 1 857 94 95 THR N N 111.686 0.05 1 858 95 96 GLY H H 7.588 0.02 1 859 95 96 GLY HA2 H 4.209 0.02 2 860 95 96 GLY HA3 H 3.776 0.02 2 861 95 96 GLY CA C 44.795 0.1 1 862 95 96 GLY N N 109.481 0.05 1 863 96 97 PRO HA H 4.306 0.02 1 864 96 97 PRO HB2 H 2.139 0.02 2 865 96 97 PRO HB3 H 1.914 0.02 2 866 96 97 PRO HG2 H 1.974 0.02 2 867 96 97 PRO HD2 H 3.55 0.02 2 868 96 97 PRO CA C 63.178 0.1 1 869 96 97 PRO CB C 32.509 0.1 1 870 96 97 PRO CG C 27.31 0.1 1 871 96 97 PRO CD C 49.73 0.1 1 872 97 98 SER H H 8.815 0.02 1 873 97 98 SER HA H 4.764 0.02 1 874 97 98 SER HB2 H 3.991 0.02 2 875 97 98 SER HB3 H 3.814 0.02 2 876 97 98 SER CA C 56.687 0.1 1 877 97 98 SER CB C 65.236 0.1 1 878 97 98 SER N N 116.424 0.05 1 879 98 99 HIS HA H 4.387 0.02 1 880 98 99 HIS HB2 H 3.21 0.02 2 881 98 99 HIS HB3 H 3.153 0.02 2 882 98 99 HIS HE1 H 8.019 0.02 1 883 98 99 HIS CA C 58.568 0.1 1 884 98 99 HIS CB C 28.848 0.1 1 885 98 99 HIS CE1 C 137.9 0.1 1 886 99 100 ASP H H 8.136 0.02 1 887 99 100 ASP HA H 4.587 0.02 1 888 99 100 ASP HB2 H 2.638 0.02 2 889 99 100 ASP HB3 H 2.515 0.02 2 890 99 100 ASP CA C 53.066 0.1 1 891 99 100 ASP CB C 40.123 0.1 1 892 99 100 ASP N N 115.652 0.05 1 893 100 101 SER H H 7.543 0.02 1 894 100 101 SER HA H 4.492 0.02 1 895 100 101 SER HB2 H 3.983 0.02 2 896 100 101 SER HB3 H 3.712 0.02 2 897 100 101 SER CA C 60.341 0.1 1 898 100 101 SER CB C 64.419 0.1 1 899 100 101 SER N N 117.309 0.05 1 900 101 102 GLU H H 8.701 0.02 1 901 101 102 GLU HA H 4.302 0.02 1 902 101 102 GLU HB2 H 1.951 0.02 2 903 101 102 GLU HG2 H 2.319 0.02 2 904 101 102 GLU CA C 56.898 0.1 1 905 101 102 GLU CB C 30.731 0.1 1 906 101 102 GLU CG C 36.469 0.1 1 907 101 102 GLU N N 125.156 0.05 1 908 102 103 ARG H H 8.499 0.02 1 909 102 103 ARG HA H 5.343 0.02 1 910 102 103 ARG HB2 H 1.982 0.02 2 911 102 103 ARG HB3 H 1.669 0.02 2 912 102 103 ARG HG2 H 1.7 0.02 2 913 102 103 ARG HD2 H 3.148 0.02 2 914 102 103 ARG HE H 7.164 0.02 1 915 102 103 ARG CA C 54.94 0.1 1 916 102 103 ARG CB C 34.097 0.1 1 917 102 103 ARG CG C 28.398 0.1 1 918 102 103 ARG CD C 43.273 0.1 1 919 102 103 ARG N N 122.934 0.05 1 920 102 103 ARG NE N 86.03 0.05 1 921 103 104 PHE H H 9.212 0.02 1 922 103 104 PHE HA H 4.677 0.02 1 923 103 104 PHE HB2 H 2.588 0.02 2 924 103 104 PHE HB3 H 2.252 0.02 2 925 103 104 PHE HD1 H 6.689 0.02 3 926 103 104 PHE HE1 H 6.917 0.02 3 927 103 104 PHE CA C 57.567 0.1 1 928 103 104 PHE CB C 43.423 0.1 1 929 103 104 PHE N N 123.691 0.05 1 930 104 105 THR H H 7.556 0.02 1 931 104 105 THR HA H 5.316 0.02 1 932 104 105 THR HB H 3.277 0.02 1 933 104 105 THR HG2 H 0.429 0.02 1 934 104 105 THR CA C 60.448 0.1 1 935 104 105 THR CB C 73.117 0.1 1 936 104 105 THR CG2 C 20.736 0.1 1 937 104 105 THR N N 124.558 0.05 1 938 105 106 VAL H H 7.817 0.02 1 939 105 106 VAL HA H 4.309 0.02 1 940 105 106 VAL HB H 1.785 0.02 1 941 105 106 VAL HG1 H 0.791 0.02 2 942 105 106 VAL HG2 H 0.696 0.02 2 943 105 106 VAL CA C 59.763 0.1 1 944 105 106 VAL CB C 34.881 0.1 1 945 105 106 VAL CG1 C 20.486 0.1 2 946 105 106 VAL CG2 C 20.353 0.1 2 947 105 106 VAL N N 120.798 0.05 1 948 106 107 TYR H H 8.651 0.02 1 949 106 107 TYR HA H 5.078 0.02 1 950 106 107 TYR HB2 H 3.139 0.02 2 951 106 107 TYR HB3 H 2.383 0.02 2 952 106 107 TYR HD1 H 6.694 0.02 3 953 106 107 TYR HE1 H 6.571 0.02 3 954 106 107 TYR CA C 56.147 0.1 1 955 106 107 TYR CB C 39.072 0.1 1 956 106 107 TYR CD1 C 132.942 0.1 3 957 106 107 TYR CE1 C 117.649 0.1 3 958 106 107 TYR N N 123.467 0.05 1 959 107 108 LEU H H 9.182 0.02 1 960 107 108 LEU HA H 4.951 0.02 1 961 107 108 LEU HB2 H 1.918 0.02 2 962 107 108 LEU HB3 H 1.017 0.02 2 963 107 108 LEU CA C 52.274 0.1 1 964 107 108 LEU CB C 41.951 0.1 1 965 107 108 LEU N N 122.911 0.05 1 966 108 109 LYS H H 9.146 0.02 1 967 108 109 LYS HA H 4.784 0.02 1 968 108 109 LYS HB2 H 1.771 0.02 2 969 108 109 LYS HB3 H 1.274 0.02 2 970 108 109 LYS HG2 H 1.247 0.02 2 971 108 109 LYS HD2 H 1.475 0.02 2 972 108 109 LYS CA C 55.378 0.1 1 973 108 109 LYS CB C 33.28 0.1 1 974 108 109 LYS CG C 24.717 0.1 1 975 108 109 LYS CD C 29.161 0.1 1 976 108 109 LYS N N 127.605 0.05 1 977 109 110 ALA H H 9.069 0.02 1 978 109 110 ALA HA H 5.514 0.02 1 979 109 110 ALA HB H 1.311 0.02 1 980 109 110 ALA CA C 50.048 0.1 1 981 109 110 ALA CB C 22.896 0.1 1 982 109 110 ALA N N 130.739 0.05 1 983 110 111 ASN H H 8.127 0.02 1 984 110 111 ASN HA H 4.535 0.02 1 985 110 111 ASN HB2 H 2.698 0.02 2 986 110 111 ASN HB3 H 2.625 0.02 2 987 110 111 ASN HD21 H 7.517 0.02 2 988 110 111 ASN HD22 H 6.673 0.02 2 989 110 111 ASN CA C 54.844 0.1 1 990 110 111 ASN CB C 41.316 0.1 1 991 110 111 ASN N N 126.684 0.05 1 992 110 111 ASN ND2 N 112.574 0.05 1 stop_ save_