data_6804 ####################### # 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 6804 _BMRB_flat_file_name bmr6804.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 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 355 "13C chemical shifts" 237 "15N chemical shifts" 66 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 maximum concentration' 2006-03-10 original author 'original release' 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 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Ztaq $Ztaq stop_ _System_molecular_weight 6484.2 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . 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 2014-10-25 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 PDB 2B87 "Structural Basis For Molecular Recognition In An Affibody:affibody Complex" 100.00 58 100.00 100.00 4.37e-32 PDB 2B88 "Structural Basis For Molecular Recognition In An Affibody:affibody Complex" 100.00 58 100.00 100.00 4.37e-32 stop_ 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.' 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' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Ztaq 1.2 mM 1.2 1.5 '[U-13C; U-15N]' 'Potassium Phosphate' 20 mM . . . 'Sodium Chloride' 50 mM . . . 'Sodium Azide' 0.01 % . . . D2O 10 % 10 100 . 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, 0.01% NaN3, 10 vol% D2O pH=6.4, 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 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 3.71 0.005 1 2 1 1 VAL HB H 2.16 0.005 1 3 1 1 VAL HG1 H 0.99 0.005 1 4 1 1 VAL HG2 H 0.99 0.005 1 5 1 1 VAL CA C 61.1 0.05 1 6 1 1 VAL CB C 32.8 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 2.73 0.005 2 11 2 2 ASP HB3 H 2.63 0.005 2 12 2 2 ASP C C 175.7 0.05 1 13 2 2 ASP CA C 54.2 0.05 1 14 2 2 ASP CB C 41.5 0.05 1 15 3 3 ASN H H 8.55 0.005 1 16 3 3 ASN HA H 4.66 0.005 1 17 3 3 ASN HB2 H 2.78 0.005 1 18 3 3 ASN HB3 H 2.78 0.005 1 19 3 3 ASN HD21 H 7.59 0.005 2 20 3 3 ASN HD22 H 6.86 0.005 2 21 3 3 ASN C C 175.7 0.05 1 22 3 3 ASN CA C 53.6 0.05 1 23 3 3 ASN CB C 38.8 0.05 1 24 3 3 ASN N N 121.4 0.05 1 25 3 3 ASN ND2 N 113.1 0.05 1 26 4 4 LYS H H 8.37 0.005 1 27 4 4 LYS HA H 4.13 0.005 1 28 4 4 LYS HB2 H 1.67 0.005 1 29 4 4 LYS HB3 H 1.67 0.005 1 30 4 4 LYS HG2 H 1.20 0.005 1 31 4 4 LYS HG3 H 1.20 0.005 1 32 4 4 LYS HD2 H 1.58 0.005 1 33 4 4 LYS HD3 H 1.58 0.005 1 34 4 4 LYS HE2 H 2.90 0.005 1 35 4 4 LYS HE3 H 2.90 0.005 1 36 4 4 LYS C C 176.6 0.05 1 37 4 4 LYS CA C 57.3 0.05 1 38 4 4 LYS CB C 32.5 0.05 1 39 4 4 LYS CG C 24.5 0.05 1 40 4 4 LYS CD C 29.1 0.05 1 41 4 4 LYS CE C 42.0 0.05 1 42 4 4 LYS N N 121.9 0.05 1 43 5 5 PHE H H 8.12 0.005 1 44 5 5 PHE HA H 4.38 0.005 1 45 5 5 PHE HB2 H 3.05 0.005 2 46 5 5 PHE HB3 H 2.91 0.005 2 47 5 5 PHE HD1 H 7.06 0.005 1 48 5 5 PHE HD2 H 7.06 0.005 1 49 5 5 PHE C C 175.3 0.05 1 50 5 5 PHE CA C 58.2 0.05 1 51 5 5 PHE CB C 39.2 0.05 1 52 5 5 PHE N N 120.0 0.05 1 53 6 6 ASN H H 7.59 0.005 1 54 6 6 ASN HA H 4.40 0.005 1 55 6 6 ASN HB2 H 2.69 0.005 1 56 6 6 ASN HB3 H 2.69 0.005 1 57 6 6 ASN HD21 H 7.55 0.005 2 58 6 6 ASN HD22 H 6.89 0.005 2 59 6 6 ASN C C 175.7 0.05 1 60 6 6 ASN CA C 53.8 0.05 1 61 6 6 ASN CB C 38.7 0.05 1 62 6 6 ASN N N 121.0 0.05 1 63 6 6 ASN ND2 N 112.7 0.05 1 64 7 7 LYS H H 8.34 0.005 1 65 7 7 LYS HA H 3.95 0.005 1 66 7 7 LYS HB2 H 1.72 0.005 1 67 7 7 LYS HB3 H 1.72 0.005 1 68 7 7 LYS HG2 H 1.33 0.005 2 69 7 7 LYS HG3 H 1.28 0.005 2 70 7 7 LYS HD2 H 1.59 0.005 1 71 7 7 LYS HD3 H 1.59 0.005 1 72 7 7 LYS HE2 H 2.86 0.005 1 73 7 7 LYS HE3 H 2.86 0.005 1 74 7 7 LYS C C 177.7 0.05 1 75 7 7 LYS CA C 58.6 0.05 1 76 7 7 LYS CB C 32.2 0.05 1 77 7 7 LYS CG C 24.7 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 122.4 0.05 1 81 8 8 GLU H H 8.42 0.005 1 82 8 8 GLU HA H 4.18 0.005 1 83 8 8 GLU HB2 H 2.09 0.005 1 84 8 8 GLU HB3 H 2.09 0.005 1 85 8 8 GLU HG2 H 2.35 0.005 2 86 8 8 GLU HG3 H 2.32 0.005 2 87 8 8 GLU C C 178.4 0.05 1 88 8 8 GLU CA C 59.0 0.05 1 89 8 8 GLU CB C 29.2 0.05 1 90 8 8 GLU CG C 36.7 0.05 1 91 8 8 GLU N N 120.9 0.05 1 92 9 9 LEU H H 8.02 0.005 1 93 9 9 LEU HA H 4.12 0.005 1 94 9 9 LEU HB2 H 1.40 0.005 2 95 9 9 LEU HB3 H 1.26 0.005 2 96 9 9 LEU HG H 1.42 0.005 1 97 9 9 LEU HD1 H 0.74 0.005 1 98 9 9 LEU HD2 H 0.67 0.005 1 99 9 9 LEU C C 179.6 0.05 1 100 9 9 LEU CA C 57.1 0.05 1 101 9 9 LEU CB C 41.8 0.05 1 102 9 9 LEU CG C 27.0 0.05 1 103 9 9 LEU CD1 C 24.9 0.05 1 104 9 9 LEU CD2 C 24.2 0.05 1 105 9 9 LEU N N 121.6 0.05 1 106 10 10 GLY H H 8.17 0.005 1 107 10 10 GLY HA2 H 3.98 0.005 2 108 10 10 GLY HA3 H 3.77 0.005 2 109 10 10 GLY C C 175.1 0.05 1 110 10 10 GLY CA C 47.6 0.05 1 111 10 10 GLY N N 109.5 0.05 1 112 11 11 TRP H H 8.08 0.005 1 113 11 11 TRP HA H 4.40 0.005 1 114 11 11 TRP HB2 H 3.33 0.005 2 115 11 11 TRP HB3 H 3.30 0.005 2 116 11 11 TRP HD1 H 7.12 0.005 1 117 11 11 TRP HE1 H 10.16 0.005 1 118 11 11 TRP HE3 H 7.45 0.005 1 119 11 11 TRP HZ2 H 7.39 0.005 1 120 11 11 TRP HZ3 H 6.84 0.005 1 121 11 11 TRP HH2 H 7.07 0.005 1 122 11 11 TRP C C 177.4 0.05 1 123 11 11 TRP CA C 60.0 0.05 1 124 11 11 TRP CB C 28.7 0.05 1 125 11 11 TRP N N 122.5 0.05 1 126 11 11 TRP NE1 N 130.2 0.05 1 127 12 12 ALA H H 8.12 0.005 1 128 12 12 ALA HA H 3.72 0.005 1 129 12 12 ALA HB H 1.27 0.005 1 130 12 12 ALA C C 178.8 0.05 1 131 12 12 ALA CA C 55.1 0.05 1 132 12 12 ALA CB C 18.3 0.05 1 133 12 12 ALA N N 121.7 0.05 1 134 13 13 THR H H 7.87 0.005 1 135 13 13 THR HA H 3.50 0.005 1 136 13 13 THR HB H 4.20 0.005 1 137 13 13 THR HG2 H 1.01 0.005 1 138 13 13 THR C C 175.3 0.05 1 139 13 13 THR CA C 67.1 0.05 1 140 13 13 THR CB C 68.3 0.05 1 141 13 13 THR CG2 C 21.8 0.05 1 142 13 13 THR N N 112.7 0.05 1 143 14 14 TRP H H 7.83 0.005 1 144 14 14 TRP HA H 4.19 0.005 1 145 14 14 TRP HB2 H 3.36 0.005 2 146 14 14 TRP HB3 H 3.20 0.005 2 147 14 14 TRP HD1 H 7.37 0.005 1 148 14 14 TRP HE1 H 10.04 0.005 1 149 14 14 TRP HE3 H 7.07 0.005 1 150 14 14 TRP HZ2 H 6.89 0.005 1 151 14 14 TRP HZ3 H 7.38 0.005 1 152 14 14 TRP HH2 H 7.01 0.005 1 153 14 14 TRP C C 178.1 0.05 1 154 14 14 TRP CA C 60.4 0.05 1 155 14 14 TRP CB C 29.2 0.05 1 156 14 14 TRP N N 121.8 0.05 1 157 14 14 TRP NE1 N 129.5 0.05 1 158 15 15 GLU H H 8.13 0.005 1 159 15 15 GLU HA H 3.67 0.005 1 160 15 15 GLU HB2 H 1.83 0.005 2 161 15 15 GLU HB3 H 1.77 0.005 2 162 15 15 GLU HG2 H 1.88 0.005 1 163 15 15 GLU HG3 H 1.88 0.005 1 164 15 15 GLU C C 179.8 0.05 1 165 15 15 GLU CA C 59.6 0.05 1 166 15 15 GLU CB C 29.6 0.05 1 167 15 15 GLU CG C 35.9 0.05 1 168 15 15 GLU N N 118.5 0.05 1 169 16 16 ILE H H 7.79 0.005 1 170 16 16 ILE HA H 3.37 0.005 1 171 16 16 ILE HB H 1.70 0.005 1 172 16 16 ILE HG12 H 1.57 0.005 2 173 16 16 ILE HG13 H 0.62 0.005 2 174 16 16 ILE HG2 H 0.62 0.005 1 175 16 16 ILE HD1 H 0.39 0.005 1 176 16 16 ILE C C 177.3 0.05 1 177 16 16 ILE CA C 64.6 0.05 1 178 16 16 ILE CB C 37.2 0.05 1 179 16 16 ILE CG1 C 29.6 0.05 1 180 16 16 ILE CG2 C 17.5 0.05 1 181 16 16 ILE CD1 C 12.6 0.05 1 182 16 16 ILE N N 119.4 0.05 1 183 17 17 PHE H H 7.88 0.005 1 184 17 17 PHE HA H 4.04 0.005 1 185 17 17 PHE HB2 H 2.89 0.005 1 186 17 17 PHE HB3 H 2.89 0.005 1 187 17 17 PHE HD1 H 7.05 0.005 1 188 17 17 PHE HD2 H 7.05 0.005 1 189 17 17 PHE HE1 H 7.12 0.005 1 190 17 17 PHE HE2 H 7.12 0.005 1 191 17 17 PHE C C 175.6 0.05 1 192 17 17 PHE CA C 60.3 0.05 1 193 17 17 PHE CB C 39.0 0.05 1 194 17 17 PHE N N 117.3 0.05 1 195 18 18 ASN H H 7.18 0.005 1 196 18 18 ASN HA H 4.38 0.005 1 197 18 18 ASN HB2 H 2.08 0.005 1 198 18 18 ASN HB3 H 2.59 0.005 1 199 18 18 ASN HD21 H 6.75 0.005 1 200 18 18 ASN HD22 H 6.75 0.005 1 201 18 18 ASN C C 174.2 0.05 1 202 18 18 ASN CA C 53.2 0.05 1 203 18 18 ASN CB C 39.8 0.05 1 204 18 18 ASN N N 115.2 0.05 1 205 18 18 ASN ND2 N 111.8 0.05 1 206 19 19 LEU H H 7.13 0.005 1 207 19 19 LEU HA H 4.49 0.005 1 208 19 19 LEU HB2 H 1.85 0.005 1 209 19 19 LEU HB3 H 1.10 0.005 1 210 19 19 LEU HG H 1.97 0.005 1 211 19 19 LEU HD1 H 0.61 0.005 1 212 19 19 LEU HD2 H 0.74 0.005 1 213 19 19 LEU C C 176.4 0.05 1 214 19 19 LEU CA C 52.5 0.05 1 215 19 19 LEU CB C 39.8 0.05 1 216 19 19 LEU CG C 25.1 0.05 1 217 19 19 LEU CD1 C 27.3 0.05 1 218 19 19 LEU CD2 C 23.5 0.05 1 219 19 19 LEU N N 124.6 0.05 1 220 20 20 PRO HA H 4.28 0.005 1 221 20 20 PRO HB2 H 2.21 0.005 2 222 20 20 PRO HB3 H 1.90 0.005 2 223 20 20 PRO HG2 H 2.05 0.005 2 224 20 20 PRO HG3 H 1.90 0.005 2 225 20 20 PRO HD2 H 3.92 0.005 2 226 20 20 PRO HD3 H 3.73 0.005 2 227 20 20 PRO C C 177.9 0.05 1 228 20 20 PRO CA C 64.7 0.05 1 229 20 20 PRO CB C 32.4 0.05 1 230 20 20 PRO CG C 27.1 0.05 1 231 20 20 PRO CD C 51.2 0.05 1 232 21 21 ASN H H 8.75 0.005 1 233 21 21 ASN HA H 4.92 0.005 1 234 21 21 ASN HB2 H 2.86 0.005 2 235 21 21 ASN HB3 H 2.79 0.005 2 236 21 21 ASN HD21 H 7.38 0.005 2 237 21 21 ASN HD22 H 6.93 0.005 2 238 21 21 ASN C C 176.2 0.05 1 239 21 21 ASN CA C 52.6 0.05 1 240 21 21 ASN CB C 38.7 0.05 1 241 21 21 ASN N N 114.0 0.05 1 242 21 21 ASN ND2 N 115.5 0.05 1 243 22 22 LEU H H 6.77 0.005 1 244 22 22 LEU HA H 4.43 0.005 1 245 22 22 LEU HB2 H 1.81 0.005 1 246 22 22 LEU HB3 H 1.45 0.005 1 247 22 22 LEU HG H 1.65 0.005 1 248 22 22 LEU HD1 H 0.90 0.005 1 249 22 22 LEU HD2 H 0.78 0.005 1 250 22 22 LEU C C 176.8 0.05 1 251 22 22 LEU CA C 54.2 0.05 1 252 22 22 LEU CB C 43.0 0.05 1 253 22 22 LEU CG C 27.2 0.05 1 254 22 22 LEU CD1 C 26.9 0.05 1 255 22 22 LEU CD2 C 22.3 0.05 1 256 22 22 LEU N N 119.3 0.05 1 257 23 23 ASN H H 8.65 0.005 1 258 23 23 ASN HA H 4.90 0.005 1 259 23 23 ASN HB2 H 3.19 0.005 2 260 23 23 ASN HB3 H 2.79 0.005 2 261 23 23 ASN HD21 H 7.58 0.005 2 262 23 23 ASN HD22 H 6.99 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 39.2 0.05 1 266 23 23 ASN N N 120.8 0.05 1 267 23 23 ASN ND2 N 113.1 0.05 1 268 24 24 GLY H H 8.72 0.005 1 269 24 24 GLY HA2 H 3.96 0.005 2 270 24 24 GLY HA3 H 3.73 0.005 2 271 24 24 GLY C C 176.6 0.05 1 272 24 24 GLY CA C 47.9 0.05 1 273 24 24 GLY N N 106.3 0.05 1 274 25 25 VAL H H 7.82 0.005 1 275 25 25 VAL HA H 3.70 0.005 1 276 25 25 VAL HB H 2.15 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 178.9 0.05 1 280 25 25 VAL CA C 65.9 0.05 1 281 25 25 VAL CB C 31.6 0.05 1 282 25 25 VAL CG1 C 21.0 0.05 1 283 25 25 VAL CG2 C 22.1 0.05 1 284 25 25 VAL N N 122.8 0.05 1 285 26 26 GLN H H 8.11 0.005 1 286 26 26 GLN HA H 3.95 0.005 1 287 26 26 GLN HB2 H 2.51 0.005 1 288 26 26 GLN HB3 H 1.68 0.005 1 289 26 26 GLN HG2 H 2.66 0.005 2 290 26 26 GLN HG3 H 2.30 0.005 2 291 26 26 GLN HE21 H 8.29 0.005 2 292 26 26 GLN HE22 H 7.62 0.005 2 293 26 26 GLN C C 178.5 0.05 1 294 26 26 GLN CA C 58.3 0.05 1 295 26 26 GLN CB C 28.6 0.05 1 296 26 26 GLN CG C 34.4 0.05 1 297 26 26 GLN N N 121.7 0.05 1 298 26 26 GLN NE2 N 113.7 0.05 1 299 27 27 VAL H H 8.34 0.005 1 300 27 27 VAL HA H 3.42 0.005 1 301 27 27 VAL HB H 1.98 0.005 1 302 27 27 VAL HG1 H 0.70 0.005 1 303 27 27 VAL HG2 H 0.94 0.005 1 304 27 27 VAL C C 177.3 0.05 1 305 27 27 VAL CA C 67.8 0.05 1 306 27 27 VAL CB C 32.1 0.05 1 307 27 27 VAL CG1 C 21.8 0.05 1 308 27 27 VAL CG2 C 24.0 0.05 1 309 27 27 VAL N N 119.1 0.05 1 310 28 28 LYS H H 7.69 0.005 1 311 28 28 LYS HA H 3.83 0.005 1 312 28 28 LYS HB2 H 1.89 0.005 1 313 28 28 LYS HB3 H 1.89 0.005 1 314 28 28 LYS HG2 H 1.48 0.005 2 315 28 28 LYS HG3 H 1.42 0.005 2 316 28 28 LYS HD2 H 1.74 0.005 1 317 28 28 LYS HD3 H 1.74 0.005 1 318 28 28 LYS HE2 H 3.02 0.005 1 319 28 28 LYS HE3 H 3.02 0.005 1 320 28 28 LYS C C 177.2 0.05 1 321 28 28 LYS CA C 59.6 0.05 1 322 28 28 LYS CB C 32.4 0.05 1 323 28 28 LYS CG C 25.1 0.05 1 324 28 28 LYS CD C 29.0 0.05 1 325 28 28 LYS CE C 42.3 0.05 1 326 28 28 LYS N N 118.3 0.05 1 327 29 29 ALA H H 7.75 0.005 1 328 29 29 ALA HA H 4.14 0.005 1 329 29 29 ALA HB H 1.29 0.005 1 330 29 29 ALA C C 181.5 0.05 1 331 29 29 ALA CA C 55.1 0.05 1 332 29 29 ALA CB C 17.8 0.05 1 333 29 29 ALA N N 120.4 0.05 1 334 30 30 PHE H H 8.05 0.005 1 335 30 30 PHE HA H 4.31 0.005 1 336 30 30 PHE HB2 H 3.06 0.005 1 337 30 30 PHE HB3 H 2.88 0.005 1 338 30 30 PHE HD1 H 7.21 0.005 1 339 30 30 PHE HD2 H 7.21 0.005 1 340 30 30 PHE HE1 H 7.07 0.005 1 341 30 30 PHE HE2 H 7.07 0.005 1 342 30 30 PHE C C 177.9 0.05 1 343 30 30 PHE CA C 62.5 0.05 1 344 30 30 PHE CB C 39.2 0.05 1 345 30 30 PHE N N 117.5 0.05 1 346 31 31 ILE H H 8.40 0.005 1 347 31 31 ILE HA H 3.68 0.005 1 348 31 31 ILE HB H 1.96 0.005 1 349 31 31 ILE HG12 H 1.47 0.005 2 350 31 31 ILE HG13 H 1.27 0.005 2 351 31 31 ILE HG2 H 0.77 0.005 1 352 31 31 ILE HD1 H 0.57 0.005 1 353 31 31 ILE C C 178.1 0.05 1 354 31 31 ILE CA C 64.8 0.05 1 355 31 31 ILE CB C 36.3 0.05 1 356 31 31 ILE CG1 C 28.7 0.05 1 357 31 31 ILE CG2 C 17.5 0.05 1 358 31 31 ILE CD1 C 12.6 0.05 1 359 31 31 ILE N N 120.6 0.05 1 360 32 32 ASP H H 8.82 0.005 1 361 32 32 ASP HA H 4.34 0.005 1 362 32 32 ASP HB2 H 2.79 0.005 2 363 32 32 ASP HB3 H 2.63 0.005 2 364 32 32 ASP C C 179.4 0.05 1 365 32 32 ASP CA C 57.6 0.05 1 366 32 32 ASP CB C 39.7 0.05 1 367 32 32 ASP N N 121.6 0.05 1 368 33 33 SER H H 7.90 0.005 1 369 33 33 SER HA H 4.25 0.005 1 370 33 33 SER HB2 H 4.06 0.005 2 371 33 33 SER HB3 H 3.93 0.005 2 372 33 33 SER C C 176.5 0.05 1 373 33 33 SER CA C 62.3 0.05 1 374 33 33 SER CB C 63.2 0.05 1 375 33 33 SER N N 116.9 0.05 1 376 34 34 LEU H H 8.27 0.005 1 377 34 34 LEU HA H 3.76 0.005 1 378 34 34 LEU HB2 H 1.86 0.005 2 379 34 34 LEU HB3 H 1.56 0.005 2 380 34 34 LEU HG H 1.71 0.005 1 381 34 34 LEU HD1 H 0.76 0.005 1 382 34 34 LEU HD2 H 0.76 0.005 1 383 34 34 LEU C C 177.3 0.05 1 384 34 34 LEU CA C 57.6 0.05 1 385 34 34 LEU CB C 42.3 0.05 1 386 34 34 LEU CG C 26.9 0.05 1 387 34 34 LEU CD1 C 25.5 0.05 1 388 34 34 LEU CD2 C 25.5 0.05 1 389 34 34 LEU N N 125.4 0.05 1 390 35 35 ARG H H 7.99 0.005 1 391 35 35 ARG HA H 3.94 0.005 1 392 35 35 ARG HB2 H 1.97 0.005 1 393 35 35 ARG HB3 H 1.97 0.005 1 394 35 35 ARG HG2 H 1.80 0.005 2 395 35 35 ARG HG3 H 1.56 0.005 2 396 35 35 ARG HD2 H 3.13 0.005 1 397 35 35 ARG HD3 H 3.13 0.005 1 398 35 35 ARG HE H 7.10 0.005 1 399 35 35 ARG C C 178.7 0.05 1 400 35 35 ARG CA C 58.9 0.05 1 401 35 35 ARG CB C 30.1 0.05 1 402 35 35 ARG CG C 28.0 0.05 1 403 35 35 ARG CD C 43.5 0.05 1 404 35 35 ARG N N 116.1 0.05 1 405 35 35 ARG NE N 84.9 0.05 1 406 36 36 ASP H H 7.62 0.005 1 407 36 36 ASP HA H 4.46 0.005 1 408 36 36 ASP HB2 H 2.73 0.005 2 409 36 36 ASP HB3 H 2.69 0.005 2 410 36 36 ASP C C 177.1 0.05 1 411 36 36 ASP CA C 56.6 0.05 1 412 36 36 ASP CB C 41.5 0.05 1 413 36 36 ASP N N 118.1 0.05 1 414 37 37 ASP H H 7.48 0.005 1 415 37 37 ASP HA H 4.89 0.005 1 416 37 37 ASP HB2 H 2.57 0.005 1 417 37 37 ASP HB3 H 2.94 0.005 1 418 37 37 ASP C C 173.2 0.05 1 419 37 37 ASP CA C 51.9 0.05 1 420 37 37 ASP CB C 40.4 0.05 1 421 37 37 ASP N N 113.8 0.05 1 422 38 38 PRO HA H 4.44 0.005 1 423 38 38 PRO HB2 H 2.33 0.005 2 424 38 38 PRO HB3 H 1.93 0.005 2 425 38 38 PRO HG2 H 2.15 0.005 2 426 38 38 PRO HG3 H 2.03 0.005 2 427 38 38 PRO HD2 H 3.81 0.005 2 428 38 38 PRO HD3 H 3.67 0.005 2 429 38 38 PRO C C 178.7 0.05 1 430 38 38 PRO CA C 64.3 0.05 1 431 38 38 PRO CB C 32.4 0.05 1 432 38 38 PRO CG C 27.1 0.05 1 433 38 38 PRO CD C 50.4 0.05 1 434 39 39 SER H H 8.12 0.005 1 435 39 39 SER HA H 4.24 0.005 1 436 39 39 SER HB2 H 4.02 0.005 2 437 39 39 SER HB3 H 3.93 0.005 2 438 39 39 SER C C 176.2 0.05 1 439 39 39 SER CA C 61.1 0.05 1 440 39 39 SER CB C 62.6 0.05 1 441 39 39 SER N N 115.1 0.05 1 442 40 40 GLN H H 7.76 0.005 1 443 40 40 GLN HA H 4.61 0.005 1 444 40 40 GLN HB2 H 2.62 0.005 2 445 40 40 GLN HB3 H 1.96 0.005 2 446 40 40 GLN HG2 H 2.43 0.005 2 447 40 40 GLN HG3 H 2.28 0.005 2 448 40 40 GLN HE21 H 7.52 0.005 2 449 40 40 GLN HE22 H 6.84 0.005 2 450 40 40 GLN C C 176.2 0.05 1 451 40 40 GLN CA C 55.0 0.05 1 452 40 40 GLN CB C 28.2 0.05 1 453 40 40 GLN CG C 33.6 0.05 1 454 40 40 GLN N N 120.8 0.05 1 455 40 40 GLN NE2 N 114.8 0.05 1 456 41 41 SER H H 7.52 0.005 1 457 41 41 SER HA H 3.80 0.005 1 458 41 41 SER HB2 H 3.86 0.005 2 459 41 41 SER HB3 H 3.79 0.005 2 460 41 41 SER C C 174.6 0.05 1 461 41 41 SER CA C 63.1 0.05 1 462 41 41 SER CB C 62.8 0.05 1 463 41 41 SER N N 115.9 0.05 1 464 42 42 ALA H H 8.50 0.005 1 465 42 42 ALA HA H 4.14 0.005 1 466 42 42 ALA HB H 1.45 0.005 1 467 42 42 ALA C C 180.9 0.05 1 468 42 42 ALA CA C 55.7 0.05 1 469 42 42 ALA CB C 17.9 0.05 1 470 42 42 ALA N N 123.4 0.05 1 471 43 43 ASN H H 7.97 0.005 1 472 43 43 ASN HA H 4.51 0.005 1 473 43 43 ASN HB2 H 2.88 0.005 1 474 43 43 ASN HB3 H 2.88 0.005 1 475 43 43 ASN HD21 H 7.75 0.005 2 476 43 43 ASN HD22 H 6.99 0.005 2 477 43 43 ASN C C 178.0 0.05 1 478 43 43 ASN CA C 55.8 0.05 1 479 43 43 ASN CB C 38.1 0.05 1 480 43 43 ASN N N 119.0 0.05 1 481 43 43 ASN ND2 N 113.5 0.05 1 482 44 44 LEU H H 8.60 0.005 1 483 44 44 LEU HA H 4.18 0.005 1 484 44 44 LEU HB2 H 1.81 0.005 2 485 44 44 LEU HB3 H 1.31 0.005 2 486 44 44 LEU HG H 1.83 0.005 1 487 44 44 LEU HD1 H 0.81 0.005 1 488 44 44 LEU HD2 H 1.04 0.005 1 489 44 44 LEU C C 178.7 0.05 1 490 44 44 LEU CA C 57.8 0.05 1 491 44 44 LEU CB C 42.0 0.05 1 492 44 44 LEU CG C 27.4 0.05 1 493 44 44 LEU CD1 C 26.0 0.05 1 494 44 44 LEU CD2 C 23.3 0.05 1 495 44 44 LEU N N 122.5 0.05 1 496 45 45 LEU H H 8.42 0.005 1 497 45 45 LEU HA H 3.77 0.005 1 498 45 45 LEU HB2 H 1.70 0.005 2 499 45 45 LEU HB3 H 1.54 0.005 2 500 45 45 LEU HG H 1.54 0.005 1 501 45 45 LEU HD1 H 0.77 0.005 1 502 45 45 LEU HD2 H 0.78 0.005 1 503 45 45 LEU C C 178.4 0.05 1 504 45 45 LEU CA C 57.9 0.05 1 505 45 45 LEU CB C 41.4 0.05 1 506 45 45 LEU CG C 27.5 0.05 1 507 45 45 LEU CD1 C 24.2 0.05 1 508 45 45 LEU CD2 C 25.0 0.05 1 509 45 45 LEU N N 120.2 0.05 1 510 46 46 ALA H H 7.55 0.005 1 511 46 46 ALA HA H 4.04 0.005 1 512 46 46 ALA HB H 1.54 0.005 1 513 46 46 ALA C C 181.2 0.05 1 514 46 46 ALA CA C 55.3 0.05 1 515 46 46 ALA CB C 17.8 0.05 1 516 46 46 ALA N N 120.8 0.05 1 517 47 47 GLU H H 7.97 0.005 1 518 47 47 GLU HA H 4.03 0.005 1 519 47 47 GLU HB2 H 2.27 0.005 1 520 47 47 GLU HB3 H 2.27 0.005 1 521 47 47 GLU HG2 H 2.45 0.005 1 522 47 47 GLU HG3 H 2.45 0.005 1 523 47 47 GLU C C 179.0 0.05 1 524 47 47 GLU CA C 59.1 0.05 1 525 47 47 GLU CB C 29.5 0.05 1 526 47 47 GLU CG C 35.7 0.05 1 527 47 47 GLU N N 120.4 0.05 1 528 48 48 ALA H H 8.47 0.005 1 529 48 48 ALA HA H 3.57 0.005 1 530 48 48 ALA HB H 0.48 0.005 1 531 48 48 ALA C C 179.4 0.05 1 532 48 48 ALA CA C 55.4 0.05 1 533 48 48 ALA CB C 17.3 0.05 1 534 48 48 ALA N N 124.8 0.05 1 535 49 49 LYS H H 8.33 0.005 1 536 49 49 LYS HA H 3.75 0.005 1 537 49 49 LYS HB2 H 1.92 0.005 2 538 49 49 LYS HB3 H 1.79 0.005 2 539 49 49 LYS HG2 H 1.55 0.005 2 540 49 49 LYS HG3 H 1.32 0.005 2 541 49 49 LYS HD2 H 1.64 0.005 1 542 49 49 LYS HD3 H 1.64 0.005 1 543 49 49 LYS HE2 H 2.91 0.005 2 544 49 49 LYS HE3 H 2.81 0.005 2 545 49 49 LYS C C 178.8 0.05 1 546 49 49 LYS CA C 60.2 0.05 1 547 49 49 LYS CB C 32.1 0.05 1 548 49 49 LYS CG C 26.6 0.05 1 549 49 49 LYS CD C 29.2 0.05 1 550 49 49 LYS CE C 41.9 0.05 1 551 49 49 LYS N N 118.9 0.05 1 552 50 50 LYS H H 7.65 0.005 1 553 50 50 LYS HA H 4.10 0.005 1 554 50 50 LYS HB2 H 1.93 0.005 1 555 50 50 LYS HB3 H 1.93 0.005 1 556 50 50 LYS HG2 H 1.61 0.005 2 557 50 50 LYS HG3 H 1.42 0.005 2 558 50 50 LYS HD2 H 1.70 0.005 1 559 50 50 LYS HD3 H 1.70 0.005 1 560 50 50 LYS HE2 H 2.94 0.005 1 561 50 50 LYS HE3 H 2.94 0.005 1 562 50 50 LYS C C 179.8 0.05 1 563 50 50 LYS CA C 59.6 0.05 1 564 50 50 LYS CB C 32.5 0.05 1 565 50 50 LYS CG C 25.0 0.05 1 566 50 50 LYS CD C 29.5 0.05 1 567 50 50 LYS CE C 42.2 0.05 1 568 50 50 LYS N N 120.8 0.05 1 569 51 51 LEU H H 8.01 0.005 1 570 51 51 LEU HA H 4.13 0.005 1 571 51 51 LEU HB2 H 1.71 0.005 1 572 51 51 LEU HB3 H 1.71 0.005 1 573 51 51 LEU HG H 1.53 0.005 1 574 51 51 LEU HD1 H 0.95 0.005 1 575 51 51 LEU HD2 H 0.97 0.005 1 576 51 51 LEU C C 178.1 0.05 1 577 51 51 LEU CA C 57.6 0.05 1 578 51 51 LEU CB C 42.0 0.05 1 579 51 51 LEU CG C 26.8 0.05 1 580 51 51 LEU CD1 C 23.7 0.05 1 581 51 51 LEU CD2 C 24.8 0.05 1 582 51 51 LEU N N 123.1 0.05 1 583 52 52 ASN H H 8.56 0.005 1 584 52 52 ASN HA H 3.89 0.005 1 585 52 52 ASN HB2 H 3.05 0.005 2 586 52 52 ASN HB3 H 2.35 0.005 2 587 52 52 ASN HD21 H 7.90 0.005 2 588 52 52 ASN HD22 H 6.80 0.005 2 589 52 52 ASN C C 177.7 0.05 1 590 52 52 ASN CA C 57.9 0.05 1 591 52 52 ASN CB C 41.5 0.05 1 592 52 52 ASN N N 117.7 0.05 1 593 52 52 ASN ND2 N 116.6 0.05 1 594 53 53 ASP H H 8.13 0.005 1 595 53 53 ASP HA H 4.45 0.005 1 596 53 53 ASP HB2 H 2.74 0.005 2 597 53 53 ASP HB3 H 2.69 0.005 2 598 53 53 ASP C C 178.9 0.05 1 599 53 53 ASP CA C 57.0 0.05 1 600 53 53 ASP CB C 40.0 0.05 1 601 53 53 ASP N N 119.5 0.05 1 602 54 54 ALA H H 8.00 0.005 1 603 54 54 ALA HA H 4.22 0.005 1 604 54 54 ALA HB H 1.57 0.005 1 605 54 54 ALA C C 179.3 0.05 1 606 54 54 ALA CA C 54.3 0.05 1 607 54 54 ALA CB C 18.5 0.05 1 608 54 54 ALA N N 123.6 0.05 1 609 55 55 GLN H H 7.50 0.005 1 610 55 55 GLN HA H 4.35 0.005 1 611 55 55 GLN HB2 H 1.72 0.005 1 612 55 55 GLN HB3 H 2.46 0.005 1 613 55 55 GLN HG2 H 2.61 0.005 2 614 55 55 GLN HG3 H 2.30 0.005 2 615 55 55 GLN HE21 H 8.61 0.005 2 616 55 55 GLN HE22 H 7.17 0.005 2 617 55 55 GLN C C 174.1 0.05 1 618 55 55 GLN CA C 55.0 0.05 1 619 55 55 GLN CB C 28.3 0.05 1 620 55 55 GLN CG C 35.8 0.05 1 621 55 55 GLN N N 115.7 0.05 1 622 55 55 GLN NE2 N 111.7 0.05 1 623 56 56 ALA H H 7.09 0.005 1 624 56 56 ALA HA H 4.33 0.005 1 625 56 56 ALA HB H 1.42 0.005 1 626 56 56 ALA C C 175.5 0.05 1 627 56 56 ALA CA C 51.0 0.05 1 628 56 56 ALA CB C 17.9 0.05 1 629 56 56 ALA N N 125.1 0.05 1 630 57 57 PRO HA H 4.40 0.005 1 631 57 57 PRO HB2 H 2.29 0.005 2 632 57 57 PRO HB3 H 1.94 0.005 2 633 57 57 PRO HG2 H 2.07 0.005 2 634 57 57 PRO HG3 H 2.04 0.005 2 635 57 57 PRO HD2 H 3.78 0.005 2 636 57 57 PRO HD3 H 3.61 0.005 2 637 57 57 PRO C C 176.1 0.05 1 638 57 57 PRO CA C 63.3 0.05 1 639 57 57 PRO CB C 31.9 0.05 1 640 57 57 PRO CG C 27.5 0.05 1 641 57 57 PRO CD C 50.5 0.05 1 642 58 58 LYS H H 8.03 0.005 1 643 58 58 LYS HA H 4.16 0.005 1 644 58 58 LYS HB2 H 1.68 0.005 1 645 58 58 LYS HB3 H 1.84 0.005 1 646 58 58 LYS HG2 H 1.42 0.005 1 647 58 58 LYS HG3 H 1.42 0.005 1 648 58 58 LYS HD2 H 1.66 0.005 1 649 58 58 LYS HD3 H 1.66 0.005 1 650 58 58 LYS HE2 H 3.01 0.005 1 651 58 58 LYS HE3 H 3.01 0.005 1 652 58 58 LYS C C 181.5 0.05 1 653 58 58 LYS CA C 57.5 0.05 1 654 58 58 LYS CB C 33.9 0.05 1 655 58 58 LYS CG C 24.8 0.05 1 656 58 58 LYS CD C 29.0 0.05 1 657 58 58 LYS CE C 42.3 0.05 1 658 58 58 LYS N N 128.0 0.05 1 stop_ save_