data_6806 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Letter to the Editor: NMR assignments of the free and bound-state components of an anti-idiotypic affibody complex ; _BMRB_accession_number 6806 _BMRB_flat_file_name bmr6806.str _Entry_type original _Submission_date 2005-09-01 _Accession_date 2005-09-01 _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 Dogan Jakob . . 2 Lendel Christofer . . 3 Hard Torleif . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 715 "13C chemical shifts" 485 "15N chemical shifts" 134 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-02-07 update author 'complete entry citation' 2006-04-20 update author 'update the protein names, etc.' 2006-03-10 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 6804 Ztaq 6805 anti-Ztaq stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR Assignments of the Free and Bound-state Protein Components of an Anti-idiotypic Affibody Complex ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16456703 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dogan Jakob . . 2 Lendel Christofer . . 3 Hard Torleif . . 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 13 _Page_last 13 _Year 2006 _Details 'The first and second authors contributed equally to this publication' save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Ztaq:anti-Ztaq _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Ztaq $Ztaq anti-Ztaq $anti-Ztaq stop_ _System_molecular_weight 12903.5 _System_physical_state native _System_oligomer_state 'protein-protein complex' _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details 'anti-Ztaq in complex with Ztaq' save_ ######################## # Monomeric polymers # ######################## save_Ztaq _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ztaq _Molecular_mass 6484.2 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 58 _Mol_residue_sequence ; VDNKFNKELGWATWEIFNLP NLNGVQVKAFIDSLRDDPSQ SANLLAEAKKLNDAQAPK ; loop_ _Residue_seq_code _Residue_label 1 VAL 2 ASP 3 ASN 4 LYS 5 PHE 6 ASN 7 LYS 8 GLU 9 LEU 10 GLY 11 TRP 12 ALA 13 THR 14 TRP 15 GLU 16 ILE 17 PHE 18 ASN 19 LEU 20 PRO 21 ASN 22 LEU 23 ASN 24 GLY 25 VAL 26 GLN 27 VAL 28 LYS 29 ALA 30 PHE 31 ILE 32 ASP 33 SER 34 LEU 35 ARG 36 ASP 37 ASP 38 PRO 39 SER 40 GLN 41 SER 42 ALA 43 ASN 44 LEU 45 LEU 46 ALA 47 GLU 48 ALA 49 LYS 50 LYS 51 LEU 52 ASN 53 ASP 54 ALA 55 GLN 56 ALA 57 PRO 58 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-12-20 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 6805 anti-Ztaq 100.00 58 100.00 100.00 2.99e-31 PDB 2B87 "Structural Basis For Molecular Recognition In An Affibody:affibody Complex" 100.00 58 100.00 100.00 2.99e-31 PDB 2B89 "Structural Basis For Molecular Recognition In An Affibody:affibody Complex" 100.00 58 100.00 100.00 2.99e-31 stop_ save_ save_anti-Ztaq _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common anti-Ztaq _Molecular_mass 6419.3 _Mol_thiol_state 'not present' _Details . _Residue_count 58 _Mol_residue_sequence ; VDNKFNKERVIAIGEIMRLP NLNSLQVVAFINSLRDDPSQ SANLLAEAKKLNDAQAPK ; loop_ _Residue_seq_code _Residue_label 1 VAL 2 ASP 3 ASN 4 LYS 5 PHE 6 ASN 7 LYS 8 GLU 9 ARG 10 VAL 11 ILE 12 ALA 13 ILE 14 GLY 15 GLU 16 ILE 17 MET 18 ARG 19 LEU 20 PRO 21 ASN 22 LEU 23 ASN 24 SER 25 LEU 26 GLN 27 VAL 28 VAL 29 ALA 30 PHE 31 ILE 32 ASN 33 SER 34 LEU 35 ARG 36 ASP 37 ASP 38 PRO 39 SER 40 GLN 41 SER 42 ALA 43 ASN 44 LEU 45 LEU 46 ALA 47 GLU 48 ALA 49 LYS 50 LYS 51 LEU 52 ASN 53 ASP 54 ALA 55 GLN 56 ALA 57 PRO 58 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $Ztaq . . . . . . 'It is an engineered protein based on Staphylocoocal protein A.' $anti-Ztaq . . . . . . 'It is an engineered protein based on Staphylocoocal protein A.' 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 $Ztaq 'recombinant technology' . . . . . $anti-Ztaq 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'Labelled anti-Ztaq in complex with unlabelled Ztaq' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_max_value _Isotopic_labeling $Ztaq 2.0 mM . . $anti-Ztaq 1.5 mM . '[U-13C; U-15N]' 'Potassium Phosphate' 20 mM . . 'Sodium Chloride' 50 mM . . 'Sodium Azide' 0.01 % . . D2O 10 '% v/v' 100 . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'Labelled Ztaq in complex with unlabelled anti-Ztaq' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Ztaq 1.3 mM 1.2 1.4 '[U-13C; U-15N]' $anti-Ztaq 1.6 mM . 1.9 . 'Potassium Phosphate' 20 mM . . . 'Sodium Chloride' 50 mM . . . 'Sodium Azide' 0.01 % . . . D2O 10 '% v/v' . 100 . stop_ save_ ############################ # Computer software used # ############################ save_ANSIG_for_WINDOWS _Saveframe_category software _Name 'ANSIG for WINDOWS' _Version . loop_ _Task assignment 'Data analysis' stop_ _Details 'Data analysis and assignment' save_ save_BRUKER_XWIN-NMR _Saveframe_category software _Name XWIN-NMR _Version . loop_ _Task processing stop_ _Details processing save_ save_NMRPIPE _Saveframe_category software _Name NMRPipe _Version . loop_ _Task processing stop_ _Details processing save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model AVANCE _Field_strength 600 _Details . save_ save_500MHz _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model AVANCE _Field_strength 500 _Details . save_ save_800MHz _Saveframe_category NMR_spectrometer _Manufacturer VARIAN _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label . save_ save_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _Sample_label . save_ save_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_CBCANH_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _Sample_label . save_ save_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label . save_ save_HCCH-COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _Sample_label . save_ save_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_(H)CC(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name (H)CC(CO)NH _Sample_label . save_ save_15N-NOESY_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-NOESY HSQC' _Sample_label . save_ save_15N-TOCSY_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-TOCSY HSQC' _Sample_label . save_ save_13C-NOESY_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-NOESY HSQC' _Sample_label . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details '20mM KPi, 50mM NaCl, 10 vol% D2O, pH=6.4, 0.01% NaN3, T=298K' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH* 6.4 0.1 pH pressure 1 0 atm temperature 298 0.1 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 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 H2O H 1 protons ppm 4.753 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name Ztaq _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 VAL HA H 3.74 0.005 1 2 1 1 VAL HB H 2.15 0.005 1 3 1 1 VAL HG1 H 0.97 0.005 1 4 1 1 VAL HG2 H 0.98 0.005 1 5 1 1 VAL CA C 61.2 0.05 1 6 1 1 VAL CB C 32.9 0.05 1 7 1 1 VAL CG1 C 20.5 0.05 1 8 1 1 VAL CG2 C 19.8 0.05 1 9 2 2 ASP HA H 4.67 0.005 1 10 2 2 ASP HB2 H 2.72 0.005 2 11 2 2 ASP HB3 H 2.64 0.005 2 12 2 2 ASP C C 175.7 0.05 1 13 2 2 ASP CA C 54.1 0.05 1 14 2 2 ASP CB C 41.5 0.05 1 15 3 3 ASN H H 8.54 0.005 1 16 3 3 ASN HA H 4.69 0.005 1 17 3 3 ASN HB2 H 2.82 0.005 1 18 3 3 ASN HB3 H 2.82 0.005 1 19 3 3 ASN HD21 H 7.66 0.005 2 20 3 3 ASN HD22 H 6.90 0.005 2 21 3 3 ASN C C 176.0 0.05 1 22 3 3 ASN CA C 53.7 0.05 1 23 3 3 ASN CB C 38.8 0.05 1 24 3 3 ASN N N 121.6 0.05 1 25 3 3 ASN ND2 N 113.4 0.05 1 26 4 4 LYS H H 8.41 0.005 1 27 4 4 LYS HA H 4.02 0.005 1 28 4 4 LYS HB2 H 1.79 0.005 2 29 4 4 LYS HB3 H 1.72 0.005 2 30 4 4 LYS HG2 H 1.26 0.005 1 31 4 4 LYS HG3 H 1.26 0.005 1 32 4 4 LYS HD2 H 1.60 0.005 1 33 4 4 LYS HD3 H 1.60 0.005 1 34 4 4 LYS HE2 H 2.91 0.005 1 35 4 4 LYS HE3 H 2.91 0.005 1 36 4 4 LYS C C 177.4 0.05 1 37 4 4 LYS CA C 58.9 0.05 1 38 4 4 LYS CB C 32.4 0.05 1 39 4 4 LYS CG C 24.6 0.05 1 40 4 4 LYS CD C 29.3 0.05 1 41 4 4 LYS CE C 42 0.05 1 42 4 4 LYS N N 123.3 0.05 1 43 5 5 PHE H H 8.13 0.005 1 44 5 5 PHE HA H 4.45 0.005 1 45 5 5 PHE HB2 H 3.13 0.005 2 46 5 5 PHE HB3 H 3.08 0.005 2 47 5 5 PHE HD1 H 7.27 0.005 1 48 5 5 PHE HD2 H 7.27 0.005 1 49 5 5 PHE C C 177.2 0.05 1 50 5 5 PHE CA C 59.6 0.05 1 51 5 5 PHE CB C 38.9 0.05 1 52 5 5 PHE N N 120.1 0.05 1 53 6 6 ASN H H 8.16 0.005 1 54 6 6 ASN HA H 4.41 0.005 1 55 6 6 ASN HB2 H 2.74 0.005 1 56 6 6 ASN HB3 H 2.74 0.005 1 57 6 6 ASN HD21 H 7.66 0.005 2 58 6 6 ASN HD22 H 6.92 0.005 2 59 6 6 ASN C C 177.2 0.05 1 60 6 6 ASN CA C 55.5 0.05 1 61 6 6 ASN CB C 37.8 0.05 1 62 6 6 ASN N N 119.4 0.05 1 63 6 6 ASN ND2 N 111.3 0.05 1 64 7 7 LYS H H 8.21 0.005 1 65 7 7 LYS HA H 3.94 0.005 1 66 7 7 LYS HB2 H 1.87 0.005 1 67 7 7 LYS HB3 H 1.87 0.005 1 68 7 7 LYS HG2 H 1.46 0.005 2 69 7 7 LYS HG3 H 1.38 0.005 2 70 7 7 LYS HD2 H 1.66 0.005 1 71 7 7 LYS HD3 H 1.66 0.005 1 72 7 7 LYS HE2 H 2.89 0.005 1 73 7 7 LYS HE3 H 2.89 0.005 1 74 7 7 LYS C C 177.7 0.05 1 75 7 7 LYS CA C 59.6 0.05 1 76 7 7 LYS CB C 32.1 0.05 1 77 7 7 LYS CG C 25.1 0.05 1 78 7 7 LYS CD C 29.3 0.05 1 79 7 7 LYS CE C 41.9 0.05 1 80 7 7 LYS N N 121.7 0.05 1 81 8 8 GLU H H 8.25 0.005 1 82 8 8 GLU HA H 4.20 0.005 1 83 8 8 GLU HB2 H 2.12 0.005 1 84 8 8 GLU HB3 H 2.12 0.005 1 85 8 8 GLU HG2 H 2.42 0.005 2 86 8 8 GLU HG3 H 2.33 0.005 2 87 8 8 GLU C C 179.0 0.05 1 88 8 8 GLU CA C 59.3 0.05 1 89 8 8 GLU CB C 29.4 0.05 1 90 8 8 GLU CG C 36.7 0.05 1 91 8 8 GLU N N 120.4 0.05 1 92 9 9 LEU H H 8.13 0.005 1 93 9 9 LEU HA H 4.28 0.005 1 94 9 9 LEU HB2 H 1.92 0.005 2 95 9 9 LEU HB3 H 1.55 0.005 2 96 9 9 LEU HG H 1.38 0.005 1 97 9 9 LEU HD1 H 0.97 0.005 1 98 9 9 LEU HD2 H 0.97 0.005 1 99 9 9 LEU C C 180.3 0.05 1 100 9 9 LEU CA C 57.9 0.05 1 101 9 9 LEU CB C 42.3 0.05 1 102 9 9 LEU CG C 26.9 0.05 1 103 9 9 LEU CD1 C 23.8 0.05 1 104 9 9 LEU CD2 C 27 0.05 1 105 9 9 LEU N N 122.1 0.05 1 106 10 10 GLY H H 8.90 0.005 1 107 10 10 GLY HA2 H 4.26 0.005 2 108 10 10 GLY HA3 H 3.43 0.005 2 109 10 10 GLY C C 174.8 0.05 1 110 10 10 GLY CA C 47.8 0.05 1 111 10 10 GLY N N 111.0 0.05 1 112 11 11 TRP H H 8.55 0.005 1 113 11 11 TRP HA H 4.32 0.005 1 114 11 11 TRP HB2 H 3.44 0.005 2 115 11 11 TRP HB3 H 3.35 0.005 2 116 11 11 TRP HD1 H 7.26 0.005 1 117 11 11 TRP HE1 H 10.20 0.005 1 118 11 11 TRP HE3 H 7.67 0.005 1 119 11 11 TRP HZ2 H 7.42 0.005 1 120 11 11 TRP HZ3 H 7.11 0.005 1 121 11 11 TRP C C 177.7 0.05 1 122 11 11 TRP CA C 61.3 0.05 1 123 11 11 TRP CB C 29.1 0.05 1 124 11 11 TRP N N 122.9 0.05 1 125 11 11 TRP NE1 N 130.5 0.05 1 126 12 12 ALA H H 8.25 0.005 1 127 12 12 ALA HA H 3.80 0.005 1 128 12 12 ALA HB H 1.48 0.005 1 129 12 12 ALA C C 178.9 0.05 1 130 12 12 ALA CA C 55.6 0.05 1 131 12 12 ALA CB C 18.4 0.05 1 132 12 12 ALA N N 120.7 0.05 1 133 13 13 THR H H 8.02 0.005 1 134 13 13 THR HA H 3.46 0.005 1 135 13 13 THR HB H 4.19 0.005 1 136 13 13 THR HG2 H 1.11 0.005 1 137 13 13 THR C C 175.6 0.05 1 138 13 13 THR CA C 68.2 0.05 1 139 13 13 THR CB C 68.2 0.05 1 140 13 13 THR CG2 C 21.7 0.05 1 141 13 13 THR N N 113.1 0.05 1 142 14 14 TRP H H 8.38 0.005 1 143 14 14 TRP HA H 4.24 0.005 1 144 14 14 TRP HB2 H 3.31 0.005 2 145 14 14 TRP HB3 H 3.17 0.005 2 146 14 14 TRP HD1 H 7.09 0.005 1 147 14 14 TRP HE1 H 10.23 0.005 1 148 14 14 TRP HE3 H 7.06 0.005 1 149 14 14 TRP HZ2 H 7.54 0.005 1 150 14 14 TRP HZ3 H 6.62 0.005 1 151 14 14 TRP HH2 H 6.99 0.005 1 152 14 14 TRP C C 177.6 0.05 1 153 14 14 TRP CA C 59.5 0.05 1 154 14 14 TRP CB C 30.4 0.05 1 155 14 14 TRP N N 122.0 0.05 1 156 14 14 TRP NE1 N 130.5 0.05 1 157 15 15 GLU H H 8.40 0.005 1 158 15 15 GLU HA H 3.61 0.005 1 159 15 15 GLU HB2 H 1.76 0.005 2 160 15 15 GLU HB3 H 1.68 0.005 2 161 15 15 GLU HG2 H 1.68 0.005 1 162 15 15 GLU HG3 H 1.68 0.005 1 163 15 15 GLU C C 180.1 0.05 1 164 15 15 GLU CA C 59.5 0.05 1 165 15 15 GLU CB C 29.5 0.05 1 166 15 15 GLU CG C 36.1 0.05 1 167 15 15 GLU N N 118.9 0.05 1 168 16 16 ILE H H 7.95 0.005 1 169 16 16 ILE HA H 3.24 0.005 1 170 16 16 ILE HB H 1.76 0.005 1 171 16 16 ILE HG12 H 1.92 0.005 2 172 16 16 ILE HG13 H 0.33 0.005 2 173 16 16 ILE HG2 H 0.59 0.005 1 174 16 16 ILE HD1 H 0.44 0.005 1 175 16 16 ILE C C 176.9 0.05 1 176 16 16 ILE CA C 65.7 0.05 1 177 16 16 ILE CB C 38.0 0.05 1 178 16 16 ILE CG1 C 30.3 0.05 1 179 16 16 ILE CG2 C 16.3 0.05 1 180 16 16 ILE CD1 C 13.1 0.05 1 181 16 16 ILE N N 119.7 0.05 1 182 17 17 PHE H H 8.28 0.005 1 183 17 17 PHE HA H 3.75 0.005 1 184 17 17 PHE HB2 H 3.07 0.005 2 185 17 17 PHE HB3 H 2.69 0.005 2 186 17 17 PHE HD1 H 6.73 0.005 1 187 17 17 PHE HD2 H 6.73 0.005 1 188 17 17 PHE HE1 H 7.12 0.005 1 189 17 17 PHE HE2 H 7.12 0.005 1 190 17 17 PHE HZ H 7.33 0.005 1 191 17 17 PHE C C 175.1 0.05 1 192 17 17 PHE CA C 60.9 0.05 1 193 17 17 PHE CB C 40.0 0.05 1 194 17 17 PHE N N 117.5 0.05 1 195 18 18 ASN H H 6.78 0.005 1 196 18 18 ASN HA H 4.23 0.005 1 197 18 18 ASN HB2 H 1.99 0.005 1 198 18 18 ASN HB3 H 2.51 0.005 1 199 18 18 ASN HD21 H 6.27 0.005 1 200 18 18 ASN HD22 H 6.27 0.005 1 201 18 18 ASN C C 174.6 0.05 1 202 18 18 ASN CA C 53.0 0.05 1 203 18 18 ASN CB C 40.6 0.05 1 204 18 18 ASN N N 111.6 0.05 1 205 18 18 ASN ND2 N 112.1 0.05 1 206 19 19 LEU H H 7.34 0.005 1 207 19 19 LEU HA H 4.29 0.005 1 208 19 19 LEU HB2 H 1.77 0.005 2 209 19 19 LEU HB3 H 1.14 0.005 2 210 19 19 LEU HG H 2.11 0.005 1 211 19 19 LEU HD1 H 0.61 0.005 1 212 19 19 LEU HD2 H 0.73 0.005 1 213 19 19 LEU C C 177.2 0.05 1 214 19 19 LEU CA C 53.5 0.05 1 215 19 19 LEU CB C 39.4 0.05 1 216 19 19 LEU CG C 25.1 0.05 1 217 19 19 LEU CD1 C 27.4 0.05 1 218 19 19 LEU CD2 C 23.3 0.05 1 219 19 19 LEU N N 126.6 0.05 1 220 20 20 PRO HA H 4.21 0.005 1 221 20 20 PRO HB2 H 2.21 0.005 2 222 20 20 PRO HB3 H 1.88 0.005 2 223 20 20 PRO HG2 H 2.08 0.005 2 224 20 20 PRO HG3 H 1.93 0.005 2 225 20 20 PRO HD2 H 3.88 0.005 2 226 20 20 PRO HD3 H 3.63 0.005 2 227 20 20 PRO C C 178.0 0.05 1 228 20 20 PRO CA C 64.8 0.05 1 229 20 20 PRO CB C 32.2 0.05 1 230 20 20 PRO CG C 27.3 0.05 1 231 20 20 PRO CD C 51 0.05 1 232 21 21 ASN H H 8.76 0.005 1 233 21 21 ASN HA H 4.94 0.005 1 234 21 21 ASN HB2 H 2.77 0.005 1 235 21 21 ASN HB3 H 2.87 0.005 1 236 21 21 ASN HD21 H 7.36 0.005 2 237 21 21 ASN HD22 H 6.90 0.005 2 238 21 21 ASN C C 176.2 0.05 1 239 21 21 ASN CA C 52.3 0.05 1 240 21 21 ASN CB C 38.7 0.05 1 241 21 21 ASN N N 113.6 0.05 1 242 21 21 ASN ND2 N 115.5 0.05 1 243 22 22 LEU H H 6.65 0.005 1 244 22 22 LEU HA H 4.44 0.005 1 245 22 22 LEU HB2 H 1.76 0.005 1 246 22 22 LEU HB3 H 1.43 0.005 1 247 22 22 LEU HG H 1.60 0.005 1 248 22 22 LEU HD1 H 0.88 0.005 1 249 22 22 LEU HD2 H 0.76 0.005 1 250 22 22 LEU C C 176.7 0.05 1 251 22 22 LEU CA C 54.1 0.05 1 252 22 22 LEU CB C 42.7 0.05 1 253 22 22 LEU CG C 27.3 0.05 1 254 22 22 LEU CD1 C 26.9 0.05 1 255 22 22 LEU CD2 C 22.5 0.05 1 256 22 22 LEU N N 119.3 0.05 1 257 23 23 ASN H H 8.57 0.005 1 258 23 23 ASN HA H 4.90 0.005 1 259 23 23 ASN HB2 H 3.16 0.005 2 260 23 23 ASN HB3 H 2.77 0.005 2 261 23 23 ASN HD21 H 7.56 0.005 2 262 23 23 ASN HD22 H 6.97 0.005 2 263 23 23 ASN C C 176.2 0.05 1 264 23 23 ASN CA C 51.3 0.05 1 265 23 23 ASN CB C 39.3 0.05 1 266 23 23 ASN N N 120.6 0.05 1 267 23 23 ASN ND2 N 113.2 0.05 1 268 24 24 GLY H H 8.63 0.005 1 269 24 24 GLY HA2 H 3.91 0.005 2 270 24 24 GLY HA3 H 3.72 0.005 2 271 24 24 GLY C C 177.1 0.05 1 272 24 24 GLY CA C 47.7 0.05 1 273 24 24 GLY N N 106.4 0.05 1 274 25 25 VAL H H 7.82 0.005 1 275 25 25 VAL HA H 3.72 0.005 1 276 25 25 VAL HB H 2.16 0.005 1 277 25 25 VAL HG1 H 0.92 0.005 1 278 25 25 VAL HG2 H 0.98 0.005 1 279 25 25 VAL C C 179.0 0.05 1 280 25 25 VAL CA C 65.9 0.05 1 281 25 25 VAL CB C 31.5 0.05 1 282 25 25 VAL CG1 C 21.1 0.05 1 283 25 25 VAL CG2 C 22.1 0.05 1 284 25 25 VAL N N 123.1 0.05 1 285 26 26 GLN H H 8.11 0.005 1 286 26 26 GLN HA H 4.00 0.005 1 287 26 26 GLN HB2 H 2.52 0.005 2 288 26 26 GLN HB3 H 1.70 0.005 2 289 26 26 GLN HG2 H 2.67 0.005 2 290 26 26 GLN HG3 H 2.31 0.005 2 291 26 26 GLN HE21 H 8.33 0.005 2 292 26 26 GLN HE22 H 7.62 0.005 2 293 26 26 GLN C C 178.7 0.05 1 294 26 26 GLN CA C 58.4 0.05 1 295 26 26 GLN CB C 28.6 0.05 1 296 26 26 GLN CG C 34.6 0.05 1 297 26 26 GLN N N 122.0 0.05 1 298 26 26 GLN NE2 N 113.7 0.05 1 299 27 27 VAL H H 8.30 0.005 1 300 27 27 VAL HA H 3.49 0.005 1 301 27 27 VAL HB H 1.96 0.005 1 302 27 27 VAL HG1 H 0.84 0.005 1 303 27 27 VAL HG2 H 0.92 0.005 1 304 27 27 VAL C C 177.5 0.05 1 305 27 27 VAL CA C 68.1 0.05 1 306 27 27 VAL CB C 31.9 0.05 1 307 27 27 VAL CG1 C 21.8 0.05 1 308 27 27 VAL CG2 C 24.1 0.05 1 309 27 27 VAL N N 119.4 0.05 1 310 28 28 LYS H H 7.79 0.005 1 311 28 28 LYS HA H 3.70 0.005 1 312 28 28 LYS HB2 H 1.91 0.005 1 313 28 28 LYS HB3 H 1.91 0.005 1 314 28 28 LYS HG2 H 1.41 0.005 1 315 28 28 LYS HG3 H 1.41 0.005 1 316 28 28 LYS HD2 H 1.68 0.005 1 317 28 28 LYS HD3 H 1.68 0.005 1 318 28 28 LYS HE2 H 2.95 0.005 1 319 28 28 LYS HE3 H 2.95 0.005 1 320 28 28 LYS C C 177.1 0.05 1 321 28 28 LYS CA C 60.6 0.05 1 322 28 28 LYS CB C 32.0 0.05 1 323 28 28 LYS CG C 25.4 0.05 1 324 28 28 LYS CD C 29.3 0.05 1 325 28 28 LYS CE C 42.3 0.05 1 326 28 28 LYS N N 119.2 0.05 1 327 29 29 ALA H H 7.78 0.005 1 328 29 29 ALA HA H 4.19 0.005 1 329 29 29 ALA HB H 1.33 0.005 1 330 29 29 ALA C C 181.5 0.05 1 331 29 29 ALA CA C 55.2 0.05 1 332 29 29 ALA CB C 17.7 0.05 1 333 29 29 ALA N N 120.9 0.05 1 334 30 30 PHE H H 8.08 0.005 1 335 30 30 PHE HA H 4.31 0.005 1 336 30 30 PHE HB2 H 3.15 0.005 2 337 30 30 PHE HB3 H 2.96 0.005 2 338 30 30 PHE HD1 H 7.23 0.005 1 339 30 30 PHE HD2 H 7.23 0.005 1 340 30 30 PHE HE1 H 7.04 0.005 1 341 30 30 PHE HE2 H 7.04 0.005 1 342 30 30 PHE C C 178.0 0.05 1 343 30 30 PHE CA C 63.1 0.05 1 344 30 30 PHE CB C 39.2 0.05 1 345 30 30 PHE N N 117.7 0.05 1 346 31 31 ILE H H 8.49 0.005 1 347 31 31 ILE HA H 3.76 0.005 1 348 31 31 ILE HB H 2.27 0.005 1 349 31 31 ILE HG12 H 1.65 0.005 2 350 31 31 ILE HG13 H 1.46 0.005 2 351 31 31 ILE HG2 H 0.89 0.005 1 352 31 31 ILE HD1 H 0.86 0.005 1 353 31 31 ILE C C 177.8 0.05 1 354 31 31 ILE CA C 65.2 0.05 1 355 31 31 ILE CB C 36.3 0.05 1 356 31 31 ILE CG1 C 29.6 0.05 1 357 31 31 ILE CG2 C 16.8 0.05 1 358 31 31 ILE CD1 C 12.7 0.05 1 359 31 31 ILE N N 121.6 0.05 1 360 32 32 ASP H H 8.84 0.005 1 361 32 32 ASP HA H 4.35 0.005 1 362 32 32 ASP HB2 H 2.86 0.005 2 363 32 32 ASP HB3 H 2.69 0.005 2 364 32 32 ASP C C 179.3 0.05 1 365 32 32 ASP CA C 57.8 0.05 1 366 32 32 ASP CB C 40.0 0.05 1 367 32 32 ASP N N 121.1 0.05 1 368 33 33 SER H H 8.08 0.005 1 369 33 33 SER HA H 4.24 0.005 1 370 33 33 SER HB2 H 4.01 0.005 2 371 33 33 SER HB3 H 3.96 0.005 2 372 33 33 SER C C 176.7 0.05 1 373 33 33 SER CA C 62.8 0.05 1 374 33 33 SER CB C 63.4 0.05 1 375 33 33 SER N N 117.3 0.05 1 376 34 34 LEU H H 8.61 0.005 1 377 34 34 LEU HA H 3.72 0.005 1 378 34 34 LEU HB2 H 1.97 0.005 1 379 34 34 LEU HB3 H 1.12 0.005 1 380 34 34 LEU HG H 1.73 0.005 1 381 34 34 LEU HD1 H 0.88 0.005 1 382 34 34 LEU HD2 H 0.75 0.005 1 383 34 34 LEU C C 177.3 0.05 1 384 34 34 LEU CA C 57.5 0.05 1 385 34 34 LEU CB C 43.2 0.05 1 386 34 34 LEU CG C 27 0.05 1 387 34 34 LEU CD1 C 25.6 0.05 1 388 34 34 LEU CD2 C 25 0.05 1 389 34 34 LEU N N 125.3 0.05 1 390 35 35 ARG H H 7.97 0.005 1 391 35 35 ARG HA H 3.90 0.005 1 392 35 35 ARG HB2 H 1.99 0.005 2 393 35 35 ARG HB3 H 1.87 0.005 2 394 35 35 ARG HG2 H 2.21 0.005 2 395 35 35 ARG HG3 H 1.76 0.005 2 396 35 35 ARG HD2 H 3.27 0.005 1 397 35 35 ARG HD3 H 3.27 0.005 1 398 35 35 ARG HE H 7.60 0.005 1 399 35 35 ARG HH11 H 6.68 0.005 2 400 35 35 ARG HH12 H 6.27 0.005 2 401 35 35 ARG C C 179.1 0.05 1 402 35 35 ARG CA C 59.5 0.05 1 403 35 35 ARG CB C 30.3 0.05 1 404 35 35 ARG CG C 29.5 0.05 1 405 35 35 ARG CD C 44.2 0.05 1 406 35 35 ARG N N 114.6 0.05 1 407 35 35 ARG NE N 85.3 0.05 1 408 35 35 ARG NH1 N 72.6 0.05 2 409 36 36 ASP H H 7.64 0.005 1 410 36 36 ASP HA H 4.46 0.005 1 411 36 36 ASP HB2 H 2.76 0.005 1 412 36 36 ASP HB3 H 2.68 0.005 1 413 36 36 ASP C C 177.1 0.05 1 414 36 36 ASP CA C 56.7 0.05 1 415 36 36 ASP CB C 41.7 0.05 1 416 36 36 ASP N N 118.6 0.05 1 417 37 37 ASP H H 7.40 0.005 1 418 37 37 ASP HA H 4.92 0.005 1 419 37 37 ASP HB2 H 2.99 0.005 2 420 37 37 ASP HB3 H 2.56 0.005 2 421 37 37 ASP C C 173.1 0.05 1 422 37 37 ASP CA C 51.6 0.05 1 423 37 37 ASP CB C 40.6 0.05 1 424 37 37 ASP N N 112.6 0.05 1 425 38 38 PRO HA H 4.48 0.005 1 426 38 38 PRO HB2 H 2.45 0.005 2 427 38 38 PRO HB3 H 2.04 0.005 2 428 38 38 PRO HG2 H 2.20 0.005 2 429 38 38 PRO HG3 H 2.10 0.005 2 430 38 38 PRO HD2 H 3.89 0.005 2 431 38 38 PRO HD3 H 3.65 0.005 2 432 38 38 PRO C C 178.6 0.05 1 433 38 38 PRO CA C 64.3 0.05 1 434 38 38 PRO CB C 33.1 0.05 1 435 38 38 PRO CG C 26.8 0.05 1 436 38 38 PRO CD C 50.3 0.05 1 437 39 39 SER H H 8.20 0.005 1 438 39 39 SER HA H 4.30 0.005 1 439 39 39 SER HB2 H 4.07 0.005 2 440 39 39 SER HB3 H 3.98 0.005 2 441 39 39 SER C C 176.1 0.05 1 442 39 39 SER CA C 61.2 0.05 1 443 39 39 SER CB C 62.7 0.05 1 444 39 39 SER N N 115.4 0.05 1 445 40 40 GLN H H 7.83 0.005 1 446 40 40 GLN HA H 4.64 0.005 1 447 40 40 GLN HB2 H 2.66 0.005 2 448 40 40 GLN HB3 H 2.00 0.005 2 449 40 40 GLN HG2 H 2.45 0.005 2 450 40 40 GLN HG3 H 2.29 0.005 2 451 40 40 GLN HE21 H 7.51 0.005 2 452 40 40 GLN HE22 H 6.85 0.005 2 453 40 40 GLN C C 176.2 0.05 1 454 40 40 GLN CA C 55.1 0.05 1 455 40 40 GLN CB C 28.0 0.05 1 456 40 40 GLN CG C 33.5 0.05 1 457 40 40 GLN N N 121.0 0.05 1 458 40 40 GLN NE2 N 114.9 0.05 1 459 41 41 SER H H 7.48 0.005 1 460 41 41 SER HA H 3.82 0.005 1 461 41 41 SER HB2 H 3.85 0.005 2 462 41 41 SER HB3 H 3.77 0.005 2 463 41 41 SER C C 174.5 0.05 1 464 41 41 SER CA C 63.5 0.05 1 465 41 41 SER CB C 62.6 0.05 1 466 41 41 SER N N 116.5 0.05 1 467 42 42 ALA H H 8.47 0.005 1 468 42 42 ALA HA H 4.15 0.005 1 469 42 42 ALA HB H 1.45 0.005 1 470 42 42 ALA C C 181.0 0.05 1 471 42 42 ALA CA C 55.7 0.05 1 472 42 42 ALA CB C 18.0 0.05 1 473 42 42 ALA N N 123.9 0.05 1 474 43 43 ASN H H 7.99 0.005 1 475 43 43 ASN HA H 4.52 0.005 1 476 43 43 ASN HB2 H 2.89 0.005 1 477 43 43 ASN HB3 H 2.89 0.005 1 478 43 43 ASN HD21 H 7.77 0.005 2 479 43 43 ASN HD22 H 6.99 0.005 2 480 43 43 ASN C C 178.2 0.05 1 481 43 43 ASN CA C 55.9 0.05 1 482 43 43 ASN CB C 37.9 0.05 1 483 43 43 ASN N N 119.3 0.05 1 484 43 43 ASN ND2 N 113.5 0.05 1 485 44 44 LEU H H 8.70 0.005 1 486 44 44 LEU HA H 4.23 0.005 1 487 44 44 LEU HB2 H 1.80 0.005 2 488 44 44 LEU HB3 H 1.29 0.005 2 489 44 44 LEU HG H 1.86 0.005 1 490 44 44 LEU HD1 H 0.81 0.005 1 491 44 44 LEU HD2 H 1.08 0.005 1 492 44 44 LEU C C 178.3 0.05 1 493 44 44 LEU CA C 57.8 0.05 1 494 44 44 LEU CB C 41.5 0.05 1 495 44 44 LEU CG C 27.5 0.05 1 496 44 44 LEU CD1 C 25.9 0.05 1 497 44 44 LEU CD2 C 23.2 0.05 1 498 44 44 LEU N N 122.4 0.05 1 499 45 45 LEU H H 8.34 0.005 1 500 45 45 LEU HA H 3.82 0.005 1 501 45 45 LEU HB2 H 1.99 0.005 2 502 45 45 LEU HB3 H 1.44 0.005 2 503 45 45 LEU HG H 1.48 0.005 1 504 45 45 LEU HD1 H 0.86 0.005 1 505 45 45 LEU HD2 H 0.91 0.005 1 506 45 45 LEU C C 177.8 0.05 1 507 45 45 LEU CA C 58.2 0.05 1 508 45 45 LEU CB C 41.7 0.05 1 509 45 45 LEU CG C 27.1 0.05 1 510 45 45 LEU CD1 C 23.8 0.05 1 511 45 45 LEU CD2 C 26.1 0.05 1 512 45 45 LEU N N 120.8 0.05 1 513 46 46 ALA H H 7.51 0.005 1 514 46 46 ALA HA H 4.04 0.005 1 515 46 46 ALA HB H 1.55 0.005 1 516 46 46 ALA C C 181.3 0.05 1 517 46 46 ALA CA C 55.4 0.05 1 518 46 46 ALA CB C 17.8 0.05 1 519 46 46 ALA N N 120.4 0.05 1 520 47 47 GLU H H 8.07 0.005 1 521 47 47 GLU HA H 4.04 0.005 1 522 47 47 GLU HB2 H 2.30 0.005 1 523 47 47 GLU HB3 H 2.30 0.005 1 524 47 47 GLU HG2 H 2.48 0.005 2 525 47 47 GLU HG3 H 2.44 0.005 2 526 47 47 GLU C C 179.1 0.05 1 527 47 47 GLU CA C 59.3 0.05 1 528 47 47 GLU CB C 29.6 0.05 1 529 47 47 GLU CG C 35.8 0.05 1 530 47 47 GLU N N 120.4 0.05 1 531 48 48 ALA H H 8.65 0.005 1 532 48 48 ALA HA H 3.66 0.005 1 533 48 48 ALA HB H 0.51 0.005 1 534 48 48 ALA C C 179.6 0.05 1 535 48 48 ALA CA C 55.4 0.05 1 536 48 48 ALA CB C 18.1 0.05 1 537 48 48 ALA N N 124.8 0.05 1 538 49 49 LYS H H 8.41 0.005 1 539 49 49 LYS HA H 3.74 0.005 1 540 49 49 LYS HB2 H 1.93 0.005 2 541 49 49 LYS HB3 H 1.78 0.005 2 542 49 49 LYS HG2 H 1.63 0.005 2 543 49 49 LYS HG3 H 1.29 0.005 2 544 49 49 LYS HD2 H 1.61 0.005 1 545 49 49 LYS HD3 H 1.61 0.005 1 546 49 49 LYS HE2 H 2.90 0.005 2 547 49 49 LYS HE3 H 2.81 0.005 2 548 49 49 LYS C C 178.9 0.05 1 549 49 49 LYS CA C 60.5 0.05 1 550 49 49 LYS CB C 32.1 0.05 1 551 49 49 LYS CG C 26.6 0.05 1 552 49 49 LYS CD C 29.3 0.05 1 553 49 49 LYS CE C 41.8 0.05 1 554 49 49 LYS N N 118.8 0.05 1 555 50 50 LYS H H 7.63 0.005 1 556 50 50 LYS HA H 4.11 0.005 1 557 50 50 LYS HB2 H 1.94 0.005 1 558 50 50 LYS HB3 H 1.94 0.005 1 559 50 50 LYS HG2 H 1.62 0.005 2 560 50 50 LYS HG3 H 1.42 0.005 2 561 50 50 LYS HD2 H 1.71 0.005 1 562 50 50 LYS HD3 H 1.71 0.005 1 563 50 50 LYS HE2 H 2.95 0.005 1 564 50 50 LYS HE3 H 2.95 0.005 1 565 50 50 LYS C C 179.8 0.05 1 566 50 50 LYS CA C 59.7 0.05 1 567 50 50 LYS CB C 32.3 0.05 1 568 50 50 LYS CG C 25.1 0.05 1 569 50 50 LYS CD C 29.6 0.05 1 570 50 50 LYS CE C 42 0.05 1 571 50 50 LYS N N 120.9 0.05 1 572 51 51 LEU H H 7.99 0.005 1 573 51 51 LEU HA H 4.14 0.005 1 574 51 51 LEU HB2 H 1.77 0.005 2 575 51 51 LEU HB3 H 1.72 0.005 2 576 51 51 LEU HG H 1.52 0.005 1 577 51 51 LEU HD1 H 0.95 0.005 1 578 51 51 LEU HD2 H 0.97 0.005 1 579 51 51 LEU C C 178.0 0.05 1 580 51 51 LEU CA C 57.5 0.05 1 581 51 51 LEU CB C 42.3 0.05 1 582 51 51 LEU CG C 26.6 0.05 1 583 51 51 LEU CD1 C 23.6 0.05 1 584 51 51 LEU CD2 C 24.8 0.05 1 585 51 51 LEU N N 123.4 0.05 1 586 52 52 ASN H H 8.63 0.005 1 587 52 52 ASN HA H 3.89 0.005 1 588 52 52 ASN HB2 H 3.04 0.005 2 589 52 52 ASN HB3 H 2.35 0.005 2 590 52 52 ASN HD21 H 7.94 0.005 2 591 52 52 ASN HD22 H 6.72 0.005 2 592 52 52 ASN C C 177.7 0.05 1 593 52 52 ASN CA C 57.9 0.05 1 594 52 52 ASN CB C 41.5 0.05 1 595 52 52 ASN N N 117.6 0.05 1 596 52 52 ASN ND2 N 116.8 0.05 1 597 53 53 ASP H H 8.10 0.005 1 598 53 53 ASP HA H 4.44 0.005 1 599 53 53 ASP HB2 H 2.75 0.005 2 600 53 53 ASP HB3 H 2.69 0.005 2 601 53 53 ASP C C 178.9 0.05 1 602 53 53 ASP CA C 56.9 0.05 1 603 53 53 ASP CB C 40.0 0.05 1 604 53 53 ASP N N 119.6 0.05 1 605 54 54 ALA H H 8.00 0.005 1 606 54 54 ALA HA H 4.22 0.005 1 607 54 54 ALA HB H 1.57 0.005 1 608 54 54 ALA C C 179.3 0.05 1 609 54 54 ALA CA C 54.4 0.05 1 610 54 54 ALA CB C 18.4 0.05 1 611 54 54 ALA N N 123.7 0.05 1 612 55 55 GLN H H 7.48 0.005 1 613 55 55 GLN HA H 4.35 0.005 1 614 55 55 GLN HB2 H 1.71 0.005 1 615 55 55 GLN HB3 H 2.46 0.005 1 616 55 55 GLN HG2 H 2.61 0.005 2 617 55 55 GLN HG3 H 2.29 0.005 2 618 55 55 GLN HE21 H 8.62 0.005 2 619 55 55 GLN HE22 H 7.19 0.005 2 620 55 55 GLN C C 174.1 0.05 1 621 55 55 GLN CA C 54.9 0.05 1 622 55 55 GLN CB C 28.1 0.05 1 623 55 55 GLN CG C 35.7 0.05 1 624 55 55 GLN N N 115.7 0.05 1 625 55 55 GLN NE2 N 111.9 0.05 1 626 56 56 ALA H H 7.08 0.005 1 627 56 56 ALA HA H 4.32 0.005 1 628 56 56 ALA HB H 1.41 0.005 1 629 56 56 ALA C C 175.6 0.05 1 630 56 56 ALA CA C 51.0 0.05 1 631 56 56 ALA CB C 17.9 0.05 1 632 56 56 ALA N N 125.1 0.05 1 633 57 57 PRO HA H 4.40 0.005 1 634 57 57 PRO HB2 H 2.28 0.005 2 635 57 57 PRO HB3 H 1.94 0.005 2 636 57 57 PRO HG2 H 2.06 0.005 2 637 57 57 PRO HG3 H 2.04 0.005 2 638 57 57 PRO HD2 H 3.76 0.005 2 639 57 57 PRO HD3 H 3.60 0.005 2 640 57 57 PRO C C 176.1 0.05 1 641 57 57 PRO CA C 63.3 0.05 1 642 57 57 PRO CB C 31.8 0.05 1 643 57 57 PRO CG C 27.5 0.05 1 644 57 57 PRO CD C 50.5 0.05 1 645 58 58 LYS H H 8.02 0.005 1 646 58 58 LYS HA H 4.16 0.005 1 647 58 58 LYS HB2 H 1.68 0.005 1 648 58 58 LYS HB3 H 1.83 0.005 1 649 58 58 LYS HG2 H 1.41 0.005 1 650 58 58 LYS HG3 H 1.41 0.005 1 651 58 58 LYS HD2 H 1.66 0.005 1 652 58 58 LYS HD3 H 1.66 0.005 1 653 58 58 LYS HE2 H 3.01 0.005 1 654 58 58 LYS HE3 H 3.01 0.005 1 655 58 58 LYS C C 181.5 0.05 1 656 58 58 LYS CA C 57.4 0.05 1 657 58 58 LYS CB C 33.8 0.05 1 658 58 58 LYS CG C 24.7 0.05 1 659 58 58 LYS CD C 29.1 0.05 1 660 58 58 LYS CE C 42.4 0.05 1 661 58 58 LYS N N 128.0 0.05 1 stop_ save_ save_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name anti-Ztaq _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 VAL HA H 3.80 0.005 1 2 1 1 VAL HB H 2.20 0.005 1 3 1 1 VAL HG1 H 1.03 0.005 1 4 1 1 VAL HG2 H 1.05 0.005 1 5 1 1 VAL C C 175.3 0.05 1 6 1 1 VAL CA C 61.3 0.05 1 7 1 1 VAL CB C 32.8 0.05 1 8 1 1 VAL CG1 C 20.4 0.05 1 9 1 1 VAL CG2 C 19.9 0.05 1 10 2 2 ASP H H 8.53 0.005 1 11 2 2 ASP HA H 4.75 0.005 1 12 2 2 ASP HB2 H 2.75 0.005 2 13 2 2 ASP HB3 H 2.66 0.005 2 14 2 2 ASP C C 175.7 0.05 1 15 2 2 ASP CA C 54.2 0.05 1 16 2 2 ASP CB C 41.7 0.05 1 17 2 2 ASP N N 125.9 0.05 1 18 3 3 ASN H H 8.58 0.005 1 19 3 3 ASN HA H 4.71 0.005 1 20 3 3 ASN HB2 H 2.85 0.005 1 21 3 3 ASN HB3 H 2.85 0.005 1 22 3 3 ASN HD21 H 6.89 0.005 2 23 3 3 ASN HD22 H 7.64 0.005 2 24 3 3 ASN C C 176.3 0.05 1 25 3 3 ASN CA C 53.4 0.05 1 26 3 3 ASN CB C 38.9 0.05 1 27 3 3 ASN N N 121.9 0.05 1 28 3 3 ASN ND2 N 113.2 0.05 1 29 4 4 LYS H H 8.46 0.005 1 30 4 4 LYS HA H 4.07 0.005 1 31 4 4 LYS HB2 H 1.57 0.005 1 32 4 4 LYS HB3 H 1.72 0.005 1 33 4 4 LYS HG2 H 1.05 0.005 1 34 4 4 LYS HG3 H 1.05 0.005 1 35 4 4 LYS HD2 H 1.51 0.005 1 36 4 4 LYS HD3 H 1.51 0.005 1 37 4 4 LYS HE2 H 2.81 0.005 1 38 4 4 LYS HE3 H 2.81 0.005 1 39 4 4 LYS C C 177.4 0.05 1 40 4 4 LYS CA C 58.5 0.05 1 41 4 4 LYS CB C 32.1 0.05 1 42 4 4 LYS CG C 24.2 0.05 1 43 4 4 LYS CD C 29.1 0.05 1 44 4 4 LYS CE C 41.9 0.05 1 45 4 4 LYS N N 122.8 0.05 1 46 5 5 PHE H H 8.35 0.005 1 47 5 5 PHE HA H 4.60 0.005 1 48 5 5 PHE HB2 H 2.85 0.005 1 49 5 5 PHE HB3 H 3.17 0.005 1 50 5 5 PHE HD1 H 7.20 0.005 1 51 5 5 PHE HD2 H 7.20 0.005 1 52 5 5 PHE HE1 H 7.35 0.005 1 53 5 5 PHE HE2 H 7.35 0.005 1 54 5 5 PHE HZ H 7.29 0.005 1 55 5 5 PHE C C 176.2 0.05 1 56 5 5 PHE CA C 58.8 0.05 1 57 5 5 PHE CB C 38.0 0.05 1 58 5 5 PHE N N 118.3 0.05 1 59 6 6 ASN H H 7.81 0.005 1 60 6 6 ASN HA H 4.24 0.005 1 61 6 6 ASN HB2 H 2.80 0.005 2 62 6 6 ASN HB3 H 2.74 0.005 2 63 6 6 ASN HD21 H 6.932 0.005 1 64 6 6 ASN HD22 H 7.711 0.005 1 65 6 6 ASN C C 177.5 0.05 1 66 6 6 ASN CA C 56.0 0.05 1 67 6 6 ASN CB C 38.1 0.05 1 68 6 6 ASN N N 120.5 0.05 1 69 6 6 ASN ND2 N 113.3 0.05 1 70 7 7 LYS H H 8.29 0.005 1 71 7 7 LYS HA H 3.92 0.005 1 72 7 7 LYS HB2 H 1.87 0.005 2 73 7 7 LYS HB3 H 1.82 0.005 2 74 7 7 LYS HG2 H 1.49 0.005 2 75 7 7 LYS HG3 H 1.37 0.005 2 76 7 7 LYS HD2 H 1.43 0.005 1 77 7 7 LYS HD3 H 1.43 0.005 1 78 7 7 LYS HE2 H 2.94 0.005 1 79 7 7 LYS HE3 H 2.94 0.005 1 80 7 7 LYS C C 178.1 0.05 1 81 7 7 LYS CA C 59.5 0.05 1 82 7 7 LYS CB C 32.0 0.05 1 83 7 7 LYS CG C 25.0 0.05 1 84 7 7 LYS CD C 28.9 0.05 1 85 7 7 LYS CE C 42.0 0.05 1 86 7 7 LYS N N 122.2 0.05 1 87 8 8 GLU H H 8.36 0.005 1 88 8 8 GLU HA H 3.86 0.005 1 89 8 8 GLU HB2 H 2.03 0.005 2 90 8 8 GLU HB3 H 2.17 0.005 2 91 8 8 GLU HG2 H 2.39 0.005 1 92 8 8 GLU HG3 H 2.39 0.005 1 93 8 8 GLU C C 179.1 0.05 1 94 8 8 GLU CA C 59.8 0.05 1 95 8 8 GLU CB C 28.9 0.05 1 96 8 8 GLU CG C 37.0 0.05 1 97 8 8 GLU N N 120.1 0.05 1 98 9 9 ARG H H 8.07 0.005 1 99 9 9 ARG HA H 4.02 0.005 1 100 9 9 ARG HB2 H 1.41 0.005 2 101 9 9 ARG HB3 H 1.80 0.005 2 102 9 9 ARG HG2 H 1.16 0.005 1 103 9 9 ARG HG3 H 1.16 0.005 1 104 9 9 ARG HD2 H 2.38 0.005 2 105 9 9 ARG HD3 H 1.84 0.005 2 106 9 9 ARG HE H 6.61 0.005 1 107 9 9 ARG C C 176.8 0.05 1 108 9 9 ARG CA C 59.0 0.05 1 109 9 9 ARG CB C 29.6 0.05 1 110 9 9 ARG CG C 25.4 0.05 1 111 9 9 ARG CD C 43.5 0.05 1 112 9 9 ARG N N 120.8 0.05 1 113 9 9 ARG NE N 82.5 0.05 1 114 10 10 VAL H H 7.20 0.005 1 115 10 10 VAL HA H 3.26 0.005 1 116 10 10 VAL HB H 1.93 0.005 1 117 10 10 VAL HG1 H 0.75 0.005 1 118 10 10 VAL HG2 H 0.73 0.005 1 119 10 10 VAL C C 177.9 0.05 1 120 10 10 VAL CA C 67.0 0.05 1 121 10 10 VAL CB C 31.3 0.05 1 122 10 10 VAL CG1 C 21.8 0.05 1 123 10 10 VAL CG2 C 22.4 0.05 1 124 10 10 VAL N N 117.9 0.05 1 125 11 11 ILE H H 7.63 0.005 1 126 11 11 ILE HA H 3.58 0.005 1 127 11 11 ILE HB H 1.80 0.005 1 128 11 11 ILE HG12 H 1.69 0.005 2 129 11 11 ILE HG13 H 1.12 0.005 2 130 11 11 ILE HG2 H 0.90 0.005 1 131 11 11 ILE HD1 H 0.81 0.005 1 132 11 11 ILE C C 178.3 0.05 1 133 11 11 ILE CA C 64.7 0.05 1 134 11 11 ILE CB C 37.6 0.05 1 135 11 11 ILE CG1 C 29.3 0.05 1 136 11 11 ILE CG2 C 17.4 0.05 1 137 11 11 ILE CD1 C 13.0 0.05 1 138 11 11 ILE N N 120.4 0.05 1 139 12 12 ALA H H 8.05 0.005 1 140 12 12 ALA HA H 3.96 0.005 1 141 12 12 ALA HB H 1.37 0.005 1 142 12 12 ALA C C 179.3 0.05 1 143 12 12 ALA CA C 55.3 0.05 1 144 12 12 ALA CB C 17.7 0.05 1 145 12 12 ALA N N 122.1 0.05 1 146 13 13 ILE H H 8.28 0.005 1 147 13 13 ILE HA H 3.23 0.005 1 148 13 13 ILE HB H 1.84 0.005 1 149 13 13 ILE HG12 H 2.05 0.005 2 150 13 13 ILE HG13 H 0.54 0.005 2 151 13 13 ILE HG2 H 0.85 0.005 1 152 13 13 ILE HD1 H 0.69 0.005 1 153 13 13 ILE C C 177.5 0.05 1 154 13 13 ILE CA C 66.5 0.05 1 155 13 13 ILE CB C 37.4 0.05 1 156 13 13 ILE CG1 C 30.8 0.05 1 157 13 13 ILE CG2 C 18.4 0.05 1 158 13 13 ILE CD1 C 16.1 0.05 1 159 13 13 ILE N N 117.2 0.05 1 160 14 14 GLY H H 8.04 0.005 1 161 14 14 GLY HA2 H 4.09 0.005 2 162 14 14 GLY HA3 H 3.24 0.005 2 163 14 14 GLY C C 174.2 0.05 1 164 14 14 GLY CA C 47.9 0.05 1 165 14 14 GLY N N 107.0 0.05 1 166 15 15 GLU H H 7.74 0.005 1 167 15 15 GLU HA H 3.89 0.005 1 168 15 15 GLU HB2 H 1.95 0.005 1 169 15 15 GLU HB3 H 2.04 0.005 1 170 15 15 GLU HG2 H 2.31 0.005 2 171 15 15 GLU HG3 H 2.16 0.005 2 172 15 15 GLU C C 180.7 0.05 1 173 15 15 GLU CA C 59.5 0.05 1 174 15 15 GLU CB C 30.1 0.05 1 175 15 15 GLU CG C 36.4 0.05 1 176 15 15 GLU N N 117.9 0.05 1 177 16 16 ILE H H 8.54 0.005 1 178 16 16 ILE HA H 3.42 0.005 1 179 16 16 ILE HB H 1.74 0.005 1 180 16 16 ILE HG12 H 1.82 0.005 2 181 16 16 ILE HG13 H 0.38 0.005 2 182 16 16 ILE HG2 H 0.75 0.005 1 183 16 16 ILE HD1 H 0.33 0.005 1 184 16 16 ILE C C 178.0 0.05 1 185 16 16 ILE CA C 65.4 0.05 1 186 16 16 ILE CB C 37.9 0.05 1 187 16 16 ILE CG1 C 30.4 0.05 1 188 16 16 ILE CG2 C 17.3 0.05 1 189 16 16 ILE CD1 C 12.8 0.05 1 190 16 16 ILE N N 122.0 0.05 1 191 17 17 MET H H 8.25 0.005 1 192 17 17 MET HA H 4.15 0.005 1 193 17 17 MET HB2 H 2.31 0.005 1 194 17 17 MET HB3 H 2.31 0.005 1 195 17 17 MET HG2 H 2.60 0.005 2 196 17 17 MET HG3 H 2.47 0.005 2 197 17 17 MET HE H 2.17 0.005 1 198 17 17 MET C C 177.4 0.05 1 199 17 17 MET CA C 56.7 0.05 1 200 17 17 MET CB C 32.4 0.05 1 201 17 17 MET CG C 33.4 0.05 1 202 17 17 MET CE C 18.7 0.05 1 203 17 17 MET N N 116.8 0.05 1 204 18 18 ARG H H 7.15 0.005 1 205 18 18 ARG HA H 4.33 0.005 1 206 18 18 ARG HB2 H 1.75 0.005 1 207 18 18 ARG HB3 H 2.17 0.005 1 208 18 18 ARG HG2 H 1.95 0.005 2 209 18 18 ARG HG3 H 1.60 0.005 2 210 18 18 ARG HD2 H 3.20 0.005 2 211 18 18 ARG HD3 H 3.14 0.005 2 212 18 18 ARG HE H 7.36 0.005 1 213 18 18 ARG C C 176.4 0.05 1 214 18 18 ARG CA C 55.1 0.05 1 215 18 18 ARG CB C 30.3 0.05 1 216 18 18 ARG CG C 26.8 0.05 1 217 18 18 ARG CD C 43.0 0.05 1 218 18 18 ARG N N 116.3 0.05 1 219 18 18 ARG NE N 84.7 0.05 1 220 19 19 LEU H H 7.41 0.005 1 221 19 19 LEU HA H 4.56 0.005 1 222 19 19 LEU HB2 H 2.02 0.005 1 223 19 19 LEU HB3 H 1.17 0.005 1 224 19 19 LEU HG H 2.10 0.005 1 225 19 19 LEU HD1 H 0.70 0.005 1 226 19 19 LEU HD2 H 0.81 0.005 1 227 19 19 LEU CA C 52.3 0.05 1 228 19 19 LEU CB C 39.4 0.05 1 229 19 19 LEU CG C 25.0 0.05 1 230 19 19 LEU CD1 C 27.2 0.05 1 231 19 19 LEU CD2 C 23.0 0.05 1 232 19 19 LEU N N 124.7 0.05 1 233 20 20 PRO HA H 4.40 0.005 1 234 20 20 PRO HB2 H 2.30 0.005 2 235 20 20 PRO HB3 H 1.96 0.005 2 236 20 20 PRO HG2 H 2.14 0.005 2 237 20 20 PRO HG3 H 1.97 0.005 2 238 20 20 PRO HD2 H 4.16 0.005 2 239 20 20 PRO HD3 H 3.83 0.005 2 240 20 20 PRO C C 178.1 0.05 1 241 20 20 PRO CA C 64.8 0.05 1 242 20 20 PRO CB C 31.8 0.05 1 243 20 20 PRO CG C 27.1 0.05 1 244 20 20 PRO CD C 51.2 0.05 1 245 21 21 ASN H H 8.84 0.005 1 246 21 21 ASN HA H 4.93 0.005 1 247 21 21 ASN HB2 H 2.89 0.005 1 248 21 21 ASN HB3 H 2.89 0.005 1 249 21 21 ASN HD21 H 7.00 0.005 2 250 21 21 ASN HD22 H 7.45 0.005 2 251 21 21 ASN C C 176.6 0.05 1 252 21 21 ASN CA C 53.0 0.05 1 253 21 21 ASN CB C 38.6 0.05 1 254 21 21 ASN N N 113.9 0.05 1 255 21 21 ASN ND2 N 115.7 0.05 1 256 22 22 LEU H H 6.65 0.005 1 257 22 22 LEU HA H 4.43 0.005 1 258 22 22 LEU HB2 H 1.69 0.005 1 259 22 22 LEU HB3 H 1.54 0.005 1 260 22 22 LEU HG H 1.69 0.005 1 261 22 22 LEU HD1 H 0.98 0.005 1 262 22 22 LEU HD2 H 0.87 0.005 1 263 22 22 LEU C C 176.8 0.05 1 264 22 22 LEU CA C 54.2 0.05 1 265 22 22 LEU CB C 42.7 0.05 1 266 22 22 LEU CG C 27.2 0.05 1 267 22 22 LEU CD1 C 27.3 0.05 1 268 22 22 LEU CD2 C 22.4 0.05 1 269 22 22 LEU N N 118.4 0.05 1 270 23 23 ASN H H 8.78 0.005 1 271 23 23 ASN HA H 5.13 0.005 1 272 23 23 ASN HB2 H 2.78 0.005 1 273 23 23 ASN HB3 H 3.17 0.005 1 274 23 23 ASN HD21 H 7.02 0.005 2 275 23 23 ASN HD22 H 7.70 0.005 2 276 23 23 ASN C C 176.8 0.05 1 277 23 23 ASN CA C 51.5 0.05 1 278 23 23 ASN CB C 39.8 0.05 1 279 23 23 ASN N N 120.3 0.05 1 280 23 23 ASN ND2 N 114.4 0.05 1 281 24 24 SER H H 9.10 0.005 1 282 24 24 SER HA H 3.98 0.005 1 283 24 24 SER HB2 H 3.88 0.005 1 284 24 24 SER HB3 H 3.88 0.005 1 285 24 24 SER C C 176.0 0.05 1 286 24 24 SER CA C 62.4 0.05 1 287 24 24 SER CB C 63.0 0.05 1 288 24 24 SER N N 117.0 0.05 1 289 25 25 LEU H H 8.18 0.005 1 290 25 25 LEU HA H 4.06 0.005 1 291 25 25 LEU HB2 H 1.84 0.005 1 292 25 25 LEU HB3 H 1.53 0.005 1 293 25 25 LEU HG H 1.66 0.005 1 294 25 25 LEU HD1 H 0.90 0.005 1 295 25 25 LEU HD2 H 0.83 0.005 1 296 25 25 LEU C C 180.7 0.05 1 297 25 25 LEU CA C 58.3 0.05 1 298 25 25 LEU CB C 40.8 0.05 1 299 25 25 LEU CG C 27.1 0.05 1 300 25 25 LEU CD1 C 25.0 0.05 1 301 25 25 LEU CD2 C 23.2 0.05 1 302 25 25 LEU N N 122.0 0.05 1 303 26 26 GLN H H 8.06 0.005 1 304 26 26 GLN HA H 3.93 0.005 1 305 26 26 GLN HB2 H 2.63 0.005 1 306 26 26 GLN HB3 H 1.68 0.005 1 307 26 26 GLN HG2 H 2.64 0.005 2 308 26 26 GLN HG3 H 2.29 0.005 2 309 26 26 GLN HE21 H 7.65 0.005 2 310 26 26 GLN HE22 H 8.35 0.005 2 311 26 26 GLN C C 178.4 0.05 1 312 26 26 GLN CA C 58.3 0.05 1 313 26 26 GLN CB C 28.4 0.05 1 314 26 26 GLN CG C 34.6 0.05 1 315 26 26 GLN N N 120.8 0.05 1 316 26 26 GLN NE2 N 114.3 0.05 1 317 27 27 VAL H H 7.82 0.005 1 318 27 27 VAL HA H 3.53 0.005 1 319 27 27 VAL HB H 2.28 0.005 1 320 27 27 VAL HG1 H 1.00 0.005 1 321 27 27 VAL HG2 H 0.96 0.005 1 322 27 27 VAL C C 177.6 0.05 1 323 27 27 VAL CA C 68.2 0.05 1 324 27 27 VAL CB C 31.4 0.05 1 325 27 27 VAL CG1 C 22.2 0.05 1 326 27 27 VAL CG2 C 23.6 0.05 1 327 27 27 VAL N N 119.4 0.05 1 328 28 28 VAL H H 8.30 0.005 1 329 28 28 VAL HA H 3.46 0.005 1 330 28 28 VAL HB H 2.20 0.005 1 331 28 28 VAL HG1 H 1.07 0.005 1 332 28 28 VAL HG2 H 1.15 0.005 1 333 28 28 VAL C C 177.1 0.05 1 334 28 28 VAL CA C 67.5 0.05 1 335 28 28 VAL CB C 31.7 0.05 1 336 28 28 VAL CG1 C 21.3 0.05 1 337 28 28 VAL CG2 C 23.5 0.05 1 338 28 28 VAL N N 118.8 0.05 1 339 29 29 ALA H H 7.69 0.005 1 340 29 29 ALA HA H 4.18 0.005 1 341 29 29 ALA HB H 1.34 0.005 1 342 29 29 ALA C C 181.3 0.05 1 343 29 29 ALA CA C 55.5 0.05 1 344 29 29 ALA CB C 17.5 0.05 1 345 29 29 ALA N N 122.4 0.05 1 346 30 30 PHE H H 8.02 0.005 1 347 30 30 PHE HA H 4.37 0.005 1 348 30 30 PHE HB2 H 3.19 0.005 1 349 30 30 PHE HB3 H 2.88 0.005 1 350 30 30 PHE HD1 H 7.21 0.005 1 351 30 30 PHE HD2 H 7.21 0.005 1 352 30 30 PHE HE1 H 7.06 0.005 1 353 30 30 PHE HE2 H 7.06 0.005 1 354 30 30 PHE C C 178.2 0.05 1 355 30 30 PHE CA C 62.3 0.05 1 356 30 30 PHE CB C 38.8 0.05 1 357 30 30 PHE N N 117.9 0.05 1 358 31 31 ILE H H 8.44 0.005 1 359 31 31 ILE HA H 3.30 0.005 1 360 31 31 ILE HB H 1.27 0.005 1 361 31 31 ILE HG12 H 1.96 0.005 2 362 31 31 ILE HG13 H 0.49 0.005 2 363 31 31 ILE HG2 H -0.09 0.005 1 364 31 31 ILE HD1 H 0.56 0.005 1 365 31 31 ILE C C 177.8 0.05 1 366 31 31 ILE CA C 66.7 0.05 1 367 31 31 ILE CB C 37.1 0.05 1 368 31 31 ILE CG1 C 28.8 0.05 1 369 31 31 ILE CG2 C 16.1 0.05 1 370 31 31 ILE CD1 C 14.8 0.05 1 371 31 31 ILE N N 120.5 0.05 1 372 32 32 ASN H H 8.74 0.005 1 373 32 32 ASN HA H 4.39 0.005 1 374 32 32 ASN HB2 H 3.00 0.005 2 375 32 32 ASN HB3 H 2.92 0.005 2 376 32 32 ASN HD21 H 7.03 0.005 2 377 32 32 ASN HD22 H 7.46 0.005 2 378 32 32 ASN C C 178.2 0.05 1 379 32 32 ASN CA C 57.1 0.05 1 380 32 32 ASN CB C 38.6 0.05 1 381 32 32 ASN N N 119.8 0.05 1 382 32 32 ASN ND2 N 113.3 0.05 1 383 33 33 SER H H 8.01 0.005 1 384 33 33 SER HA H 4.29 0.005 1 385 33 33 SER HB2 H 4.08 0.005 1 386 33 33 SER HB3 H 3.96 0.005 1 387 33 33 SER C C 176.6 0.05 1 388 33 33 SER CA C 62.5 0.05 1 389 33 33 SER CB C 63.2 0.05 1 390 33 33 SER N N 116.6 0.05 1 391 34 34 LEU H H 8.11 0.005 1 392 34 34 LEU HA H 3.83 0.005 1 393 34 34 LEU HB2 H 1.87 0.005 2 394 34 34 LEU HB3 H 0.84 0.005 2 395 34 34 LEU HG H 1.76 0.005 1 396 34 34 LEU HD1 H 0.63 0.005 1 397 34 34 LEU HD2 H 0.74 0.005 1 398 34 34 LEU C C 178.9 0.05 1 399 34 34 LEU CA C 56.7 0.05 1 400 34 34 LEU CB C 41.6 0.05 1 401 34 34 LEU CG C 26.5 0.05 1 402 34 34 LEU CD1 C 26.1 0.05 1 403 34 34 LEU CD2 C 25.4 0.05 1 404 34 34 LEU N N 123.4 0.05 1 405 35 35 ARG H H 8.57 0.005 1 406 35 35 ARG HA H 4.23 0.005 1 407 35 35 ARG HB2 H 2.72 0.005 2 408 35 35 ARG HB3 H 1.98 0.005 2 409 35 35 ARG HG2 H 2.09 0.005 2 410 35 35 ARG HG3 H 1.85 0.005 2 411 35 35 ARG HD2 H 3.41 0.005 2 412 35 35 ARG HD3 H 3.26 0.005 2 413 35 35 ARG HE H 7.54 0.005 1 414 35 35 ARG C C 177.1 0.05 1 415 35 35 ARG CA C 59.4 0.05 1 416 35 35 ARG CB C 29.9 0.05 1 417 35 35 ARG CG C 26.3 0.05 1 418 35 35 ARG CD C 44.5 0.05 1 419 35 35 ARG N N 122.0 0.05 1 420 35 35 ARG NE N 84.2 0.05 1 421 36 36 ASP H H 7.63 0.005 1 422 36 36 ASP HA H 4.48 0.005 1 423 36 36 ASP HB2 H 2.74 0.005 1 424 36 36 ASP HB3 H 2.74 0.005 1 425 36 36 ASP C C 177.2 0.05 1 426 36 36 ASP CA C 56.8 0.05 1 427 36 36 ASP CB C 40.7 0.05 1 428 36 36 ASP N N 118.7 0.05 1 429 37 37 ASP H H 7.68 0.005 1 430 37 37 ASP HA H 4.99 0.005 1 431 37 37 ASP HB2 H 2.89 0.005 1 432 37 37 ASP HB3 H 2.57 0.005 1 433 37 37 ASP C C 177.3 0.05 1 434 37 37 ASP CA C 51.6 0.05 1 435 37 37 ASP CB C 40.4 0.05 1 436 37 37 ASP N N 113.6 0.05 1 437 38 38 PRO HA H 4.31 0.005 1 438 38 38 PRO HB2 H 2.00 0.005 1 439 38 38 PRO HB3 H 2.00 0.005 1 440 38 38 PRO HG2 H 2.06 0.005 1 441 38 38 PRO HG3 H 2.06 0.005 1 442 38 38 PRO HD2 H 4.05 0.005 2 443 38 38 PRO HD3 H 3.44 0.005 2 444 38 38 PRO C C 178.1 0.05 1 445 38 38 PRO CA C 63.6 0.05 1 446 38 38 PRO CB C 31.1 0.05 1 447 38 38 PRO CG C 26.9 0.05 1 448 38 38 PRO CD C 50.0 0.05 1 449 39 39 SER H H 8.18 0.005 1 450 39 39 SER HA H 3.27 0.005 1 451 39 39 SER HB2 H 3.51 0.005 1 452 39 39 SER HB3 H 3.51 0.005 1 453 39 39 SER C C 175.6 0.05 1 454 39 39 SER CA C 60.9 0.05 1 455 39 39 SER CB C 62.2 0.05 1 456 39 39 SER N N 119.1 0.05 1 457 40 40 GLN H H 7.13 0.005 1 458 40 40 GLN HA H 4.53 0.005 1 459 40 40 GLN HB2 H 1.86 0.005 1 460 40 40 GLN HB3 H 2.52 0.005 1 461 40 40 GLN HG2 H 2.33 0.005 2 462 40 40 GLN HG3 H 2.17 0.005 2 463 40 40 GLN HE21 H 6.83 0.005 2 464 40 40 GLN HE22 H 7.37 0.005 2 465 40 40 GLN C C 175.4 0.05 1 466 40 40 GLN CA C 54.9 0.05 1 467 40 40 GLN CB C 28.1 0.05 1 468 40 40 GLN CG C 33.3 0.05 1 469 40 40 GLN N N 120.2 0.05 1 470 40 40 GLN NE2 N 114.6 0.05 1 471 41 41 SER H H 7.28 0.005 1 472 41 41 SER HA H 3.79 0.005 1 473 41 41 SER HB2 H 3.81 0.005 2 474 41 41 SER HB3 H 3.51 0.005 2 475 41 41 SER C C 174.1 0.05 1 476 41 41 SER CA C 64.3 0.05 1 477 41 41 SER CB C 63.3 0.05 1 478 41 41 SER N N 116.8 0.05 1 479 42 42 ALA H H 8.54 0.005 1 480 42 42 ALA HA H 4.04 0.005 1 481 42 42 ALA HB H 1.36 0.005 1 482 42 42 ALA C C 181.1 0.05 1 483 42 42 ALA CA C 55.4 0.05 1 484 42 42 ALA CB C 17.5 0.05 1 485 42 42 ALA N N 123.3 0.05 1 486 43 43 ASN H H 8.06 0.005 1 487 43 43 ASN HA H 4.45 0.005 1 488 43 43 ASN HB2 H 2.81 0.005 1 489 43 43 ASN HB3 H 2.81 0.005 1 490 43 43 ASN HD21 H 6.87 0.005 2 491 43 43 ASN HD22 H 7.68 0.005 2 492 43 43 ASN C C 178.1 0.05 1 493 43 43 ASN CA C 55.7 0.05 1 494 43 43 ASN CB C 37.9 0.05 1 495 43 43 ASN N N 119.4 0.05 1 496 43 43 ASN ND2 N 112.4 0.05 1 497 44 44 LEU H H 8.75 0.005 1 498 44 44 LEU HA H 4.17 0.005 1 499 44 44 LEU HB2 H 1.71 0.005 2 500 44 44 LEU HB3 H 1.24 0.005 2 501 44 44 LEU HG H 1.80 0.005 1 502 44 44 LEU HD1 H 0.80 0.005 1 503 44 44 LEU HD2 H 1.01 0.005 1 504 44 44 LEU C C 178.6 0.05 1 505 44 44 LEU CA C 57.7 0.05 1 506 44 44 LEU CB C 41.2 0.05 1 507 44 44 LEU CG C 27.4 0.05 1 508 44 44 LEU CD1 C 25.9 0.05 1 509 44 44 LEU CD2 C 23.3 0.05 1 510 44 44 LEU N N 122.4 0.05 1 511 45 45 LEU H H 8.26 0.005 1 512 45 45 LEU HA H 3.79 0.005 1 513 45 45 LEU HB2 H 1.87 0.005 2 514 45 45 LEU HB3 H 1.40 0.005 2 515 45 45 LEU HG H 1.45 0.005 1 516 45 45 LEU HD1 H 0.85 0.005 1 517 45 45 LEU HD2 H 0.85 0.005 1 518 45 45 LEU C C 178.0 0.05 1 519 45 45 LEU CA C 57.9 0.05 1 520 45 45 LEU CB C 41.5 0.05 1 521 45 45 LEU CG C 27.1 0.05 1 522 45 45 LEU CD1 C 23.8 0.05 1 523 45 45 LEU CD2 C 25.5 0.05 1 524 45 45 LEU N N 120.7 0.05 1 525 46 46 ALA H H 7.52 0.005 1 526 46 46 ALA HA H 4.01 0.005 1 527 46 46 ALA HB H 1.51 0.005 1 528 46 46 ALA C C 181.2 0.05 1 529 46 46 ALA CA C 55.2 0.05 1 530 46 46 ALA CB C 17.6 0.05 1 531 46 46 ALA N N 120.5 0.05 1 532 47 47 GLU H H 8.05 0.005 1 533 47 47 GLU HA H 4.02 0.005 1 534 47 47 GLU HB2 H 2.27 0.005 1 535 47 47 GLU HB3 H 2.27 0.005 1 536 47 47 GLU HG2 H 2.45 0.005 2 537 47 47 GLU HG3 H 2.42 0.005 2 538 47 47 GLU C C 179.0 0.05 1 539 47 47 GLU CA C 59.1 0.05 1 540 47 47 GLU CB C 29.3 0.05 1 541 47 47 GLU CG C 35.7 0.05 1 542 47 47 GLU N N 120.7 0.05 1 543 48 48 ALA H H 8.53 0.005 1 544 48 48 ALA HA H 3.73 0.005 1 545 48 48 ALA HB H 0.60 0.005 1 546 48 48 ALA C C 179.6 0.05 1 547 48 48 ALA CA C 55.3 0.05 1 548 48 48 ALA CB C 17.6 0.05 1 549 48 48 ALA N N 124.7 0.05 1 550 49 49 LYS H H 8.32 0.005 1 551 49 49 LYS HA H 3.78 0.005 1 552 49 49 LYS HB2 H 1.95 0.005 2 553 49 49 LYS HB3 H 1.80 0.005 2 554 49 49 LYS HG2 H 1.60 0.005 2 555 49 49 LYS HG3 H 1.32 0.005 2 556 49 49 LYS HD2 H 1.62 0.005 1 557 49 49 LYS HD3 H 1.62 0.005 1 558 49 49 LYS HE2 H 2.91 0.005 2 559 49 49 LYS HE3 H 2.75 0.005 2 560 49 49 LYS C C 179.0 0.05 1 561 49 49 LYS CA C 60.3 0.05 1 562 49 49 LYS CB C 32.2 0.05 1 563 49 49 LYS CG C 26.7 0.05 1 564 49 49 LYS CD C 29.4 0.05 1 565 49 49 LYS CE C 41.9 0.05 1 566 49 49 LYS N N 119.0 0.05 1 567 50 50 LYS H H 7.74 0.005 1 568 50 50 LYS HA H 4.13 0.005 1 569 50 50 LYS HB2 H 1.94 0.005 1 570 50 50 LYS HB3 H 1.94 0.005 1 571 50 50 LYS HG2 H 1.61 0.005 2 572 50 50 LYS HG3 H 1.40 0.005 2 573 50 50 LYS HD2 H 1.68 0.005 1 574 50 50 LYS HD3 H 1.68 0.005 1 575 50 50 LYS HE2 H 2.94 0.005 1 576 50 50 LYS HE3 H 2.94 0.005 1 577 50 50 LYS C C 179.8 0.05 1 578 50 50 LYS CA C 59.6 0.05 1 579 50 50 LYS CB C 32.4 0.05 1 580 50 50 LYS CG C 25.0 0.05 1 581 50 50 LYS CD C 28.9 0.05 1 582 50 50 LYS CE C 41.9 0.05 1 583 50 50 LYS N N 121.2 0.05 1 584 51 51 LEU H H 8.23 0.005 1 585 51 51 LEU HA H 4.15 0.005 1 586 51 51 LEU HB2 H 1.79 0.005 2 587 51 51 LEU HB3 H 1.74 0.005 2 588 51 51 LEU HG H 1.55 0.005 1 589 51 51 LEU HD1 H 0.97 0.005 1 590 51 51 LEU HD2 H 0.98 0.005 1 591 51 51 LEU C C 178.2 0.05 1 592 51 51 LEU CA C 57.5 0.05 1 593 51 51 LEU CB C 42.1 0.05 1 594 51 51 LEU CG C 26.6 0.05 1 595 51 51 LEU CD1 C 23.8 0.05 1 596 51 51 LEU CD2 C 24.7 0.05 1 597 51 51 LEU N N 123.5 0.05 1 598 52 52 ASN H H 8.56 0.005 1 599 52 52 ASN HA H 3.95 0.005 1 600 52 52 ASN HB2 H 3.10 0.005 2 601 52 52 ASN HB3 H 2.40 0.005 2 602 52 52 ASN HD21 H 6.89 0.005 2 603 52 52 ASN HD22 H 8.00 0.005 2 604 52 52 ASN C C 177.6 0.05 1 605 52 52 ASN CA C 57.8 0.05 1 606 52 52 ASN CB C 41.4 0.05 1 607 52 52 ASN N N 117.6 0.05 1 608 52 52 ASN ND2 N 117.2 0.05 1 609 53 53 ASP H H 7.99 0.005 1 610 53 53 ASP HA H 4.47 0.005 1 611 53 53 ASP HB2 H 2.73 0.005 1 612 53 53 ASP HB3 H 2.73 0.005 1 613 53 53 ASP C C 178.9 0.05 1 614 53 53 ASP CA C 57.0 0.05 1 615 53 53 ASP CB C 40.0 0.05 1 616 53 53 ASP N N 119.5 0.05 1 617 54 54 ALA H H 8.09 0.005 1 618 54 54 ALA HA H 4.22 0.005 1 619 54 54 ALA HB H 1.58 0.005 1 620 54 54 ALA C C 179.4 0.05 1 621 54 54 ALA CA C 54.3 0.05 1 622 54 54 ALA CB C 18.4 0.05 1 623 54 54 ALA N N 123.7 0.05 1 624 55 55 GLN H H 7.54 0.005 1 625 55 55 GLN HA H 4.37 0.005 1 626 55 55 GLN HB2 H 1.72 0.005 1 627 55 55 GLN HB3 H 2.48 0.005 1 628 55 55 GLN HG2 H 2.32 0.005 2 629 55 55 GLN HG3 H 2.63 0.005 2 630 55 55 GLN HE21 H 7.22 0.005 2 631 55 55 GLN HE22 H 8.54 0.005 2 632 55 55 GLN C C 174.1 0.05 1 633 55 55 GLN CA C 54.9 0.05 1 634 55 55 GLN CB C 28.1 0.05 1 635 55 55 GLN CG C 35.7 0.05 1 636 55 55 GLN N N 115.6 0.05 1 637 55 55 GLN NE2 N 111.5 0.05 1 638 56 56 ALA H H 7.10 0.005 1 639 56 56 ALA HA H 4.33 0.005 1 640 56 56 ALA HB H 1.44 0.005 1 641 56 56 ALA C C 175.5 0.05 1 642 56 56 ALA CA C 50.9 0.05 1 643 56 56 ALA CB C 17.9 0.05 1 644 56 56 ALA N N 125.2 0.05 1 645 57 57 PRO HA H 4.42 0.005 1 646 57 57 PRO HB2 H 2.31 0.005 2 647 57 57 PRO HB3 H 1.96 0.005 2 648 57 57 PRO HG2 H 2.09 0.005 2 649 57 57 PRO HG3 H 2.06 0.005 2 650 57 57 PRO HD2 H 3.79 0.005 2 651 57 57 PRO HD3 H 3.63 0.005 2 652 57 57 PRO C C 176.2 0.05 1 653 57 57 PRO CA C 63.2 0.05 1 654 57 57 PRO CB C 31.7 0.05 1 655 57 57 PRO CG C 27.4 0.05 1 656 57 57 PRO CD C 50.4 0.05 1 657 58 58 LYS H H 8.04 0.005 1 658 58 58 LYS HA H 4.17 0.005 1 659 58 58 LYS HB2 H 1.70 0.005 1 660 58 58 LYS HB3 H 1.85 0.005 1 661 58 58 LYS HG2 H 1.43 0.005 1 662 58 58 LYS HG3 H 1.43 0.005 1 663 58 58 LYS HD2 H 1.67 0.005 1 664 58 58 LYS HD3 H 1.67 0.005 1 665 58 58 LYS HE2 H 3.02 0.005 1 666 58 58 LYS HE3 H 3.02 0.005 1 667 58 58 LYS C C 181.6 0.05 1 668 58 58 LYS CA C 57.3 0.05 1 669 58 58 LYS CB C 33.8 0.05 1 670 58 58 LYS CG C 24.6 0.05 1 671 58 58 LYS CD C 28.7 0.05 1 672 58 58 LYS CE C 42.3 0.05 1 673 58 58 LYS N N 128.0 0.05 1 stop_ save_