data_5397 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N resonance assignment of an affibody-target complex ; _BMRB_accession_number 5397 _BMRB_flat_file_name bmr5397.str _Entry_type original _Submission_date 2002-06-14 _Accession_date 2002-06-14 _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 Lendel Christofer . . 2 Wahlberg Elisabet . . 3 Berglund Helena . . 4 Eklund Malin . . 5 Nygren Per-Ake . . 6 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" 734 "13C chemical shifts" 500 "15N chemical shifts" 134 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-12-23 original author . stop_ _Original_release_date 2002-12-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: 1H, 13C and 15N resonance assignments of an affibody-target complex ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lendel Christofer . . 2 Wahlberg Elisabet . . 3 Berglund Helena . . 4 Eklund Malin . . 5 Nygren Per-Ake . . 6 Hard Torleif . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 24 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 271 _Page_last 272 _Year 2002 _Details . save_ ################################## # Molecular system description # ################################## save_system_Z_ZSPA-1 _Saveframe_category molecular_system _Mol_system_name 'heterodimer of Z-domain and ZSPA-1 affibody' _Abbreviation_common Z-ZSPA-1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Z-domain $Z-domain 'ZSPA-1 affibody' $ZSPA-1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state heterodimer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Z-domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Z-domain _Abbreviation_common Z-domain _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 58 _Mol_residue_sequence ; VDNKFNKEQQNAFYEILHLP NLNEEQRNAFIQSLKDDPSQ SANLLAEAKKLNDAQAPK ; loop_ _Residue_seq_code _Residue_label 1 VAL 2 ASP 3 ASN 4 LYS 5 PHE 6 ASN 7 LYS 8 GLU 9 GLN 10 GLN 11 ASN 12 ALA 13 PHE 14 TYR 15 GLU 16 ILE 17 LEU 18 HIS 19 LEU 20 PRO 21 ASN 22 LEU 23 ASN 24 GLU 25 GLU 26 GLN 27 ARG 28 ASN 29 ALA 30 PHE 31 ILE 32 GLN 33 SER 34 LEU 35 LYS 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 2014-10-26 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 1H0T "An Affibody In Complex With A Target Protein: Structure And Coupled Folding" 100.00 58 100.00 100.00 9.65e-32 PDB 1LP1 "Protein Z In Complex With An In Vitro Selected Affibody" 100.00 58 100.00 100.00 9.65e-32 stop_ save_ save_ZSPA-1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ZSPA-1 _Abbreviation_common ZSPA-1 _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 58 _Mol_residue_sequence ; VDNKFNKELSVAGREIVTLP NLNDPQKKAFIFSLWDDPSQ 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 SER 11 VAL 12 ALA 13 GLY 14 ARG 15 GLU 16 ILE 17 VAL 18 THR 19 LEU 20 PRO 21 ASN 22 LEU 23 ASN 24 ASP 25 PRO 26 GLN 27 LYS 28 LYS 29 ALA 30 PHE 31 ILE 32 PHE 33 SER 34 LEU 35 TRP 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 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1H0T 'An Affibody In Complex With A Target Protein: Structure And Coupled Folding' 100.00 58 100.00 100.00 1.32e-24 PDB 1LP1 'Protein Z In Complex With An In Vitro Selected Affibody' 100.00 58 100.00 100.00 1.32e-24 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 $Z-domain . . . . . . 'It is engineerd and has no natural source.' $ZSPA-1 . . . . . . 'It is engineerd and has no natural source.' 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 $Z-domain 'recombinant technology' . . . . . $ZSPA-1 '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 $Z-domain . mM 1.5 2.0 '[U-13C; U-15N]' $ZSPA-1 . mM 1.65 2.5 . 'potassium phosphate' 20 mM . . . 'sodium azide' 0.01 % . . . D2O . % 10 100 . stop_ save_ save_Sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $ZSPA-1 . mM 1.5 2.0 '[U-13C; U-15N]' $Z-domain . mM 1.65 2.5 . 'potassium phosphate' 20 mM . . . 'sodium azide' 0.01 % . . . D2O . % 10 100 . stop_ save_ ############################ # Computer software used # ############################ save_XWIN-NMR _Saveframe_category software _Name XWIN-NMR _Version . loop_ _Task 'data processing' stop_ _Details . save_ save_NMRpipe _Saveframe_category software _Name NMRpipe _Version . loop_ _Task 'data processing' stop_ _Details . save_ save_Ansig_for_Windows _Saveframe_category software _Name 'Ansig for Windows' _Version . loop_ _Task 'analysis and assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 _Details . save_ save_NMR_spectrometer_3 _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-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_HCCH-COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _Sample_label . save_ save_15N-TOCSY-HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-TOCSY-HSQC _Sample_label . save_ save_15N-NOESY-HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-NOESY-HSQC _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-TOCSY-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-NOESY-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH* 5.6 0.1 n/a temperature 303 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 H2O H 1 protons ppm 4.732 internal direct . internal . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_shift_set_Z-domain _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $Sample_1 stop_ _Sample_conditions_label $Conditions _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name Z-domain _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 VAL HA H 3.8 0.005 1 2 . 1 VAL HB H 2.22 0.005 1 3 . 1 VAL HG1 H 1.04 0.005 1 4 . 1 VAL HG2 H 1.04 0.005 1 5 . 1 VAL CA C 61.4 0.05 1 6 . 1 VAL CB C 32.9 0.05 1 7 . 1 VAL CG1 C 20.5 0.05 1 8 . 1 VAL CG2 C 19.7 0.05 1 9 . 2 ASP N N 126.2 0.05 1 10 . 2 ASP H H 8.76 0.005 1 11 . 2 ASP HA H 4.71 0.005 1 12 . 2 ASP HB2 H 2.65 0.005 2 13 . 2 ASP HB3 H 2.78 0.005 2 14 . 2 ASP C C 175.7 0.05 1 15 . 2 ASP CA C 54.3 0.05 1 16 . 2 ASP CB C 41.6 0.05 1 17 . 3 ASN N N 121.6 0.05 1 18 . 3 ASN ND2 N 113.2 0.05 1 19 . 3 ASN H H 8.54 0.005 1 20 . 3 ASN HA H 4.74 0.005 1 21 . 3 ASN HB2 H 2.85 0.005 1 22 . 3 ASN HB3 H 2.85 0.005 1 23 . 3 ASN HD21 H 6.98 0.005 2 24 . 3 ASN HD22 H 7.63 0.005 2 25 . 3 ASN C C 176 0.05 1 26 . 3 ASN CA C 53.4 0.05 1 27 . 3 ASN CB C 39 0.05 1 28 . 4 LYS N N 122.6 0.05 1 29 . 4 LYS H H 8.42 0.005 1 30 . 4 LYS HA H 4.12 0.005 1 31 . 4 LYS HB2 H 1.6 0.005 2 32 . 4 LYS HB3 H 1.65 0.005 2 33 . 4 LYS HG2 H 1.12 0.005 1 34 . 4 LYS HG3 H 1.12 0.005 1 35 . 4 LYS HD2 H 1.56 0.005 1 36 . 4 LYS HD3 H 1.56 0.005 1 37 . 4 LYS HE2 H 2.89 0.005 1 38 . 4 LYS HE3 H 2.89 0.005 1 39 . 4 LYS C C 177.2 0.05 1 40 . 4 LYS CA C 57.9 0.05 1 41 . 4 LYS CB C 32.4 0.05 1 42 . 4 LYS CG C 24.4 0.05 1 43 . 4 LYS CD C 29 0.05 1 44 . 4 LYS CE C 41.9 0.05 1 45 . 5 PHE N N 118.9 0.05 1 46 . 5 PHE H H 8.22 0.005 1 47 . 5 PHE HA H 4.76 0.005 1 48 . 5 PHE HB3 H 3.36 0.005 1 49 . 5 PHE HB2 H 2.97 0.005 1 50 . 5 PHE HD1 H 7.3 0.005 1 51 . 5 PHE HD2 H 7.3 0.005 1 52 . 5 PHE HE1 H 7.41 0.005 1 53 . 5 PHE HE2 H 7.41 0.005 1 54 . 5 PHE HZ H 7.35 0.005 1 55 . 5 PHE C C 176.3 0.05 1 56 . 5 PHE CA C 58.2 0.05 1 57 . 5 PHE CB C 39.2 0.05 1 58 . 5 PHE CE1 C 132 0.05 1 59 . 5 PHE CE2 C 132 0.05 1 60 . 6 ASN N N 120.2 0.05 1 61 . 6 ASN ND2 N 114.6 0.05 1 62 . 6 ASN H H 8.01 0.005 1 63 . 6 ASN HA H 4.75 0.005 1 64 . 6 ASN HB2 H 2.87 0.005 1 65 . 6 ASN HB3 H 2.87 0.005 1 66 . 6 ASN HD21 H 7.41 0.005 2 67 . 6 ASN HD22 H 7.61 0.005 2 68 . 6 ASN C C 176.5 0.05 1 69 . 6 ASN CA C 56.2 0.05 1 70 . 6 ASN CB C 38.9 0.05 1 71 . 7 LYS N N 119.9 0.05 1 72 . 7 LYS H H 8.26 0.005 1 73 . 7 LYS HA H 4.25 0.005 1 74 . 7 LYS HB2 H 1.79 0.005 1 75 . 7 LYS HB3 H 1.79 0.005 1 76 . 7 LYS HG2 H 1.4 0.005 2 77 . 7 LYS HG3 H 1.51 0.005 2 78 . 7 LYS HD2 H 1.65 0.005 2 79 . 7 LYS HD3 H 1.69 0.005 2 80 . 7 LYS HE2 H 3.01 0.005 1 81 . 7 LYS HE3 H 3.01 0.005 1 82 . 7 LYS C C 178.9 0.05 1 83 . 7 LYS CA C 58.1 0.05 1 84 . 7 LYS CB C 31.6 0.05 1 85 . 7 LYS CG C 24.8 0.05 1 86 . 7 LYS CD C 28.9 0.05 1 87 . 7 LYS CE C 41.9 0.05 1 88 . 8 GLU N N 121.3 0.05 1 89 . 8 GLU H H 8.28 0.005 1 90 . 8 GLU HA H 4.06 0.005 1 91 . 8 GLU HB3 H 2.08 0.005 1 92 . 8 GLU HB2 H 2.24 0.005 1 93 . 8 GLU HG2 H 2.4 0.005 1 94 . 8 GLU HG3 H 2.4 0.005 1 95 . 8 GLU C C 180 0.05 1 96 . 8 GLU CA C 59.6 0.05 1 97 . 8 GLU CB C 29.2 0.05 1 98 . 8 GLU CG C 36.7 0.05 1 99 . 9 GLN N N 120.7 0.05 1 100 . 9 GLN NE2 N 115.5 0.05 1 101 . 9 GLN H H 8.42 0.005 1 102 . 9 GLN HA H 3.81 0.005 1 103 . 9 GLN HB3 H 1.72 0.005 1 104 . 9 GLN HB2 H 2.16 0.005 1 105 . 9 GLN HG2 H 2.23 0.005 2 106 . 9 GLN HG3 H 2.49 0.005 2 107 . 9 GLN HE21 H 7.52 0.005 2 108 . 9 GLN HE22 H 7.58 0.005 2 109 . 9 GLN C C 177 0.05 1 110 . 9 GLN CA C 59.5 0.05 1 111 . 9 GLN CB C 29.3 0.05 1 112 . 9 GLN CG C 35 0.05 1 113 . 10 GLN N N 118.9 0.05 1 114 . 10 GLN NE2 N 113.1 0.05 1 115 . 10 GLN H H 8.07 0.005 1 116 . 10 GLN HA H 2.93 0.005 1 117 . 10 GLN HB2 H 0.69 0.005 1 118 . 10 GLN HB3 H 1.5 0.005 1 119 . 10 GLN HG2 H 1.86 0.005 2 120 . 10 GLN HG3 H 2.11 0.005 2 121 . 10 GLN HE21 H 7.32 0.005 2 122 . 10 GLN HE22 H 6.55 0.005 2 123 . 10 GLN C C 177.7 0.05 1 124 . 10 GLN CA C 59.5 0.05 1 125 . 10 GLN CB C 27.1 0.05 1 126 . 10 GLN CG C 34.7 0.05 1 127 . 11 ASN N N 116.5 0.05 1 128 . 11 ASN ND2 N 114.7 0.05 1 129 . 11 ASN H H 7.77 0.005 1 130 . 11 ASN HA H 4.47 0.005 1 131 . 11 ASN HB2 H 2.76 0.005 1 132 . 11 ASN HB3 H 2.76 0.005 1 133 . 11 ASN HD21 H 7.1 0.005 2 134 . 11 ASN HD22 H 7.67 0.005 2 135 . 11 ASN C C 177.1 0.05 1 136 . 11 ASN CA C 57.1 0.05 1 137 . 11 ASN CB C 39.3 0.05 1 138 . 12 ALA N N 122.4 0.05 1 139 . 12 ALA H H 7.97 0.005 1 140 . 12 ALA HA H 4.05 0.005 1 141 . 12 ALA HB H 1.42 0.005 1 142 . 12 ALA C C 178.4 0.05 1 143 . 12 ALA CA C 55.5 0.05 1 144 . 12 ALA CB C 18.2 0.05 1 145 . 13 PHE N N 119.1 0.05 1 146 . 13 PHE H H 8.22 0.005 1 147 . 13 PHE HA H 4.02 0.005 1 148 . 13 PHE HB2 H 2.47 0.005 2 149 . 13 PHE HB3 H 2.9 0.005 2 150 . 13 PHE HD1 H 7.21 0.005 1 151 . 13 PHE HD2 H 7.21 0.005 1 152 . 13 PHE HE1 H 7.57 0.005 1 153 . 13 PHE HE2 H 7.57 0.005 1 154 . 13 PHE HZ H 7.54 0.005 1 155 . 13 PHE C C 175.9 0.05 1 156 . 13 PHE CA C 59.5 0.05 1 157 . 13 PHE CB C 39 0.05 1 158 . 14 TYR N N 117.5 0.05 1 159 . 14 TYR H H 8.01 0.005 1 160 . 14 TYR HA H 3.69 0.005 1 161 . 14 TYR HB2 H 3.18 0.005 2 162 . 14 TYR HB3 H 3.46 0.005 2 163 . 14 TYR HD1 H 6.97 0.005 1 164 . 14 TYR HD2 H 6.97 0.005 1 165 . 14 TYR HE1 H 6.52 0.005 1 166 . 14 TYR HE2 H 6.52 0.005 1 167 . 14 TYR C C 177.2 0.05 1 168 . 14 TYR CA C 62.8 0.05 1 169 . 14 TYR CB C 38.9 0.05 1 170 . 14 TYR CE1 C 118.5 0.05 1 171 . 14 TYR CE2 C 118.5 0.05 1 172 . 15 GLU N N 118.6 0.05 1 173 . 15 GLU H H 8.41 0.005 1 174 . 15 GLU HA H 3.87 0.005 1 175 . 15 GLU HB2 H 2.02 0.005 2 176 . 15 GLU HB3 H 2.08 0.005 2 177 . 15 GLU HG2 H 2.32 0.005 2 178 . 15 GLU HG3 H 2.41 0.005 2 179 . 15 GLU C C 180.4 0.05 1 180 . 15 GLU CA C 59.9 0.05 1 181 . 15 GLU CB C 30 0.05 1 182 . 15 GLU CG C 35.9 0.05 1 183 . 16 ILE N N 121.4 0.05 1 184 . 16 ILE H H 8.75 0.005 1 185 . 16 ILE HA H 3.49 0.005 1 186 . 16 ILE HB H 1.91 0.005 1 187 . 16 ILE HG12 H 0.61 0.005 2 188 . 16 ILE HG13 H 1.88 0.005 2 189 . 16 ILE HG2 H 0.85 0.005 1 190 . 16 ILE HD1 H 0.62 0.005 1 191 . 16 ILE C C 178.4 0.05 1 192 . 16 ILE CA C 65.6 0.05 1 193 . 16 ILE CB C 37.6 0.05 1 194 . 16 ILE CD1 C 13.2 0.05 1 195 . 16 ILE CG1 C 30.8 0.05 1 196 . 16 ILE CG2 C 17.2 0.05 1 197 . 17 LEU N N 118.9 0.05 1 198 . 17 LEU H H 7.8 0.005 1 199 . 17 LEU HA H 3.68 0.005 1 200 . 17 LEU HB2 H 0.82 0.005 2 201 . 17 LEU HB3 H 1.68 0.005 2 202 . 17 LEU HG H 1.44 0.005 1 203 . 17 LEU HD1 H 0.03 0.005 1 204 . 17 LEU HD2 H 0.68 0.005 1 205 . 17 LEU C C 176.1 0.05 1 206 . 17 LEU CA C 57.4 0.05 1 207 . 17 LEU CB C 42.6 0.05 1 208 . 17 LEU CG C 25.5 0.05 1 209 . 17 LEU CD1 C 25.9 0.05 1 210 . 17 LEU CD2 C 22.6 0.05 1 211 . 18 HIS N N 113.9 0.05 1 212 . 18 HIS H H 7.52 0.005 1 213 . 18 HIS HA H 4 0.005 1 214 . 18 HIS HB2 H 2.74 0.005 2 215 . 18 HIS HB3 H 3.18 0.005 2 216 . 18 HIS HD2 H 6.75 0.005 1 217 . 18 HIS HE1 H 7.17 0.005 1 218 . 18 HIS C C 175.1 0.05 1 219 . 18 HIS CA C 56.8 0.05 1 220 . 18 HIS CB C 30.2 0.05 1 221 . 18 HIS CD2 C 122.9 0.05 1 222 . 19 LEU N N 122.7 0.05 1 223 . 19 LEU H H 7.17 0.005 1 224 . 19 LEU HA H 4.45 0.005 1 225 . 19 LEU HB3 H 1.3 0.005 1 226 . 19 LEU HB2 H 1.8 0.005 1 227 . 19 LEU HG H 2.1 0.005 1 228 . 19 LEU HD1 H 0.7 0.005 1 229 . 19 LEU HD2 H 0.83 0.005 1 230 . 19 LEU C C 177 0.05 1 231 . 19 LEU CA C 53.1 0.05 1 232 . 19 LEU CB C 40.2 0.05 1 233 . 19 LEU CG C 25.4 0.05 1 234 . 19 LEU CD1 C 27.3 0.05 1 235 . 19 LEU CD2 C 23.2 0.05 1 236 . 20 PRO HA H 4.34 0.005 1 237 . 20 PRO HB2 H 1.96 0.005 2 238 . 20 PRO HB3 H 2.27 0.005 2 239 . 20 PRO HG2 H 2.02 0.005 2 240 . 20 PRO HG3 H 2.13 0.005 2 241 . 20 PRO HD2 H 3.83 0.005 2 242 . 20 PRO HD3 H 4.09 0.005 2 243 . 20 PRO C C 178.2 0.05 1 244 . 20 PRO CA C 65.2 0.05 1 245 . 20 PRO CB C 32.4 0.05 1 246 . 20 PRO CD C 51.7 0.05 1 247 . 20 PRO CG C 27 0.05 1 248 . 21 ASN N N 114.7 0.05 1 249 . 21 ASN ND2 N 115.3 0.05 1 250 . 21 ASN H H 8.84 0.005 1 251 . 21 ASN HA H 4.97 0.005 1 252 . 21 ASN HB2 H 2.85 0.005 2 253 . 21 ASN HB3 H 2.9 0.005 2 254 . 21 ASN HD21 H 6.98 0.005 2 255 . 21 ASN HD22 H 7.39 0.005 2 256 . 21 ASN C C 176.2 0.05 1 257 . 21 ASN CA C 52.9 0.05 1 258 . 21 ASN CB C 38.8 0.05 1 259 . 22 LEU N N 118 0.05 1 260 . 22 LEU H H 6.46 0.005 1 261 . 22 LEU HA H 4.45 0.005 1 262 . 22 LEU HB2 H 1.61 0.005 2 263 . 22 LEU HB3 H 1.68 0.005 2 264 . 22 LEU HG H 1.68 0.005 1 265 . 22 LEU HD1 H 0.97 0.005 1 266 . 22 LEU HD2 H 0.89 0.005 1 267 . 22 LEU C C 176.5 0.05 1 268 . 22 LEU CA C 54.4 0.05 1 269 . 22 LEU CB C 43.2 0.05 1 270 . 22 LEU CG C 27.4 0.05 1 271 . 22 LEU CD1 C 26.7 0.05 1 272 . 22 LEU CD2 C 22.5 0.05 1 273 . 23 ASN N N 120.2 0.05 1 274 . 23 ASN ND2 N 112.5 0.05 1 275 . 23 ASN H H 8.55 0.005 1 276 . 23 ASN HA H 4.94 0.005 1 277 . 23 ASN HB3 H 2.84 0.005 1 278 . 23 ASN HB2 H 3.29 0.005 1 279 . 23 ASN HD21 H 7.03 0.005 2 280 . 23 ASN HD22 H 7.49 0.005 2 281 . 23 ASN C C 175.9 0.05 1 282 . 23 ASN CA C 51.3 0.05 1 283 . 23 ASN CB C 38.8 0.05 1 284 . 24 GLU N N 119.3 0.05 1 285 . 24 GLU H H 8.58 0.005 1 286 . 24 GLU HA H 3.96 0.005 1 287 . 24 GLU HB2 H 2.06 0.005 1 288 . 24 GLU HB3 H 2.06 0.005 1 289 . 24 GLU HG2 H 2.3 0.005 2 290 . 24 GLU HG3 H 2.36 0.005 2 291 . 24 GLU C C 178.4 0.05 1 292 . 24 GLU CA C 59.9 0.05 1 293 . 24 GLU CB C 29.8 0.05 1 294 . 24 GLU CG C 36.1 0.05 1 295 . 25 GLU N N 120.9 0.05 1 296 . 25 GLU H H 8.29 0.005 1 297 . 25 GLU HA H 4.08 0.005 1 298 . 25 GLU HB2 H 2.07 0.005 2 299 . 25 GLU HB3 H 2.11 0.005 2 300 . 25 GLU HG2 H 2.32 0.005 1 301 . 25 GLU HG3 H 2.32 0.005 1 302 . 25 GLU C C 180.2 0.05 1 303 . 25 GLU CA C 59.9 0.05 1 304 . 25 GLU CB C 29 0.05 1 305 . 25 GLU CG C 36.4 0.05 1 306 . 26 GLN N N 120.8 0.05 1 307 . 26 GLN NE2 N 113.3 0.05 1 308 . 26 GLN H H 8.53 0.005 1 309 . 26 GLN HA H 4.02 0.005 1 310 . 26 GLN HB3 H 1.7 0.005 1 311 . 26 GLN HB2 H 2.49 0.005 1 312 . 26 GLN HG2 H 2.4 0.005 2 313 . 26 GLN HG3 H 2.79 0.005 2 314 . 26 GLN HE21 H 7.6 0.005 2 315 . 26 GLN HE22 H 8.25 0.005 2 316 . 26 GLN C C 178.7 0.05 1 317 . 26 GLN CA C 58.2 0.05 1 318 . 26 GLN CB C 28.8 0.05 1 319 . 26 GLN CG C 34 0.05 1 320 . 27 ARG N N 119.3 0.05 1 321 . 27 ARG NE N 81.3 0.05 1 322 . 27 ARG H H 8.55 0.005 1 323 . 27 ARG HA H 3.86 0.005 1 324 . 27 ARG HB2 H 1.79 0.005 2 325 . 27 ARG HB3 H 1.95 0.005 2 326 . 27 ARG HG2 H 1.56 0.005 2 327 . 27 ARG HG3 H 1.77 0.005 2 328 . 27 ARG HD2 H 3.25 0.005 2 329 . 27 ARG HD3 H 3.3 0.005 2 330 . 27 ARG HE H 8.03 0.005 1 331 . 27 ARG C C 178.1 0.05 1 332 . 27 ARG CA C 61.2 0.05 1 333 . 27 ARG CB C 30.4 0.05 1 334 . 27 ARG CG C 28.2 0.05 1 335 . 27 ARG CD C 42.9 0.05 1 336 . 28 ASN N N 116.4 0.05 1 337 . 28 ASN ND2 N 112.6 0.05 1 338 . 28 ASN H H 8.44 0.005 1 339 . 28 ASN HA H 4.42 0.005 1 340 . 28 ASN HB2 H 2.83 0.005 2 341 . 28 ASN HB3 H 2.97 0.005 2 342 . 28 ASN HD21 H 7.03 0.005 2 343 . 28 ASN HD22 H 7.67 0.005 2 344 . 28 ASN C C 177.3 0.05 1 345 . 28 ASN CA C 56.8 0.05 1 346 . 28 ASN CB C 38.5 0.05 1 347 . 29 ALA N N 123.5 0.05 1 348 . 29 ALA H H 7.95 0.005 1 349 . 29 ALA HA H 4.14 0.005 1 350 . 29 ALA HB H 1.37 0.005 1 351 . 29 ALA C C 181.1 0.05 1 352 . 29 ALA CA C 55.4 0.05 1 353 . 29 ALA CB C 17.8 0.05 1 354 . 30 PHE N N 117.3 0.05 1 355 . 30 PHE H H 8.15 0.005 1 356 . 30 PHE HA H 4.38 0.005 1 357 . 30 PHE HB2 H 3.06 0.005 2 358 . 30 PHE HB3 H 3.13 0.005 2 359 . 30 PHE HD1 H 7.32 0.005 1 360 . 30 PHE HD2 H 7.32 0.005 1 361 . 30 PHE HE1 H 7.35 0.005 1 362 . 30 PHE HE2 H 7.35 0.005 1 363 . 30 PHE HZ H 7.18 0.005 1 364 . 30 PHE C C 178 0.05 1 365 . 30 PHE CA C 62.7 0.05 1 366 . 30 PHE CB C 39.5 0.05 1 367 . 31 ILE N N 120.1 0.05 1 368 . 31 ILE H H 8.34 0.005 1 369 . 31 ILE HA H 3.78 0.005 1 370 . 31 ILE HB H 2.17 0.005 1 371 . 31 ILE HG12 H 1.34 0.005 2 372 . 31 ILE HG13 H 2.19 0.005 2 373 . 31 ILE HG2 H 1.15 0.005 1 374 . 31 ILE HD1 H 1.11 0.005 1 375 . 31 ILE C C 177.1 0.05 1 376 . 31 ILE CA C 66.2 0.05 1 377 . 31 ILE CB C 37.8 0.05 1 378 . 31 ILE CG1 C 31.5 0.05 1 379 . 31 ILE CG2 C 18.5 0.05 1 380 . 31 ILE CD1 C 14.9 0.05 1 381 . 32 GLN N N 120 0.05 1 382 . 32 GLN NE2 N 115.2 0.05 1 383 . 32 GLN H H 8.39 0.005 1 384 . 32 GLN HA H 3.89 0.005 1 385 . 32 GLN HB2 H 2.12 0.005 2 386 . 32 GLN HB3 H 2.16 0.005 2 387 . 32 GLN HG2 H 2.37 0.005 1 388 . 32 GLN HG3 H 2.37 0.005 1 389 . 32 GLN HE21 H 6.72 0.005 2 390 . 32 GLN HE22 H 7.78 0.005 2 391 . 32 GLN C C 178.6 0.05 1 392 . 32 GLN CA C 58.9 0.05 1 393 . 32 GLN CB C 28 0.05 1 394 . 32 GLN CG C 33.4 0.05 1 395 . 33 SER N N 116.1 0.05 1 396 . 33 SER H H 8.1 0.005 1 397 . 33 SER HA H 4.29 0.005 1 398 . 33 SER HB3 H 4.04 0.005 1 399 . 33 SER HB2 H 4.11 0.005 1 400 . 33 SER C C 175.8 0.05 1 401 . 33 SER CA C 62.7 0.05 1 402 . 33 SER CB C 63.5 0.05 1 403 . 34 LEU N N 124 0.05 1 404 . 34 LEU H H 8.26 0.005 1 405 . 34 LEU HA H 3.91 0.005 1 406 . 34 LEU HB2 H 1.96 0.005 1 407 . 34 LEU HB3 H 1.96 0.005 1 408 . 34 LEU HG H 1.88 0.005 1 409 . 34 LEU HD1 H 0.87 0.005 1 410 . 34 LEU HD2 H 0.79 0.005 1 411 . 34 LEU C C 178.2 0.05 1 412 . 34 LEU CA C 57.4 0.05 1 413 . 34 LEU CB C 43.1 0.05 1 414 . 34 LEU CG C 26.8 0.05 1 415 . 34 LEU CD1 C 25 0.05 1 416 . 34 LEU CD2 C 25.8 0.05 1 417 . 35 LYS N N 117.1 0.05 1 418 . 35 LYS H H 7.85 0.005 1 419 . 35 LYS HA H 4.07 0.005 1 420 . 35 LYS HB3 H 1.87 0.005 1 421 . 35 LYS HB2 H 1.96 0.005 1 422 . 35 LYS HG2 H 1.32 0.005 2 423 . 35 LYS HG3 H 1.37 0.005 2 424 . 35 LYS HD2 H 1.23 0.005 2 425 . 35 LYS HD3 H 1.34 0.005 2 426 . 35 LYS HE2 H 1.81 0.005 2 427 . 35 LYS HE3 H 2.42 0.005 2 428 . 35 LYS C C 178.8 0.05 1 429 . 35 LYS CA C 57.7 0.05 1 430 . 35 LYS CB C 32.5 0.05 1 431 . 35 LYS CG C 24.7 0.05 1 432 . 35 LYS CD C 29.1 0.05 1 433 . 35 LYS CE C 41.3 0.05 1 434 . 36 ASP N N 119.3 0.05 1 435 . 36 ASP H H 8.12 0.005 1 436 . 36 ASP HA H 4.47 0.005 1 437 . 36 ASP HB2 H 2.71 0.005 2 438 . 36 ASP HB3 H 2.75 0.005 2 439 . 36 ASP C C 177.2 0.05 1 440 . 36 ASP CA C 56.8 0.05 1 441 . 36 ASP CB C 41.4 0.05 1 442 . 37 ASP N N 115.9 0.05 1 443 . 37 ASP H H 7.77 0.005 1 444 . 37 ASP HA H 5.04 0.005 1 445 . 37 ASP HB3 H 3.01 0.005 1 446 . 37 ASP HB2 H 2.48 0.005 1 447 . 37 ASP C C 173.2 0.05 1 448 . 37 ASP CA C 51.5 0.05 1 449 . 37 ASP CB C 40.7 0.05 1 450 . 38 PRO HA H 4.45 0.005 1 451 . 38 PRO HB2 H 1.97 0.005 2 452 . 38 PRO HB3 H 2.43 0.005 2 453 . 38 PRO HG2 H 2.11 0.005 2 454 . 38 PRO HG3 H 2.22 0.005 2 455 . 38 PRO HD2 H 3.61 0.005 2 456 . 38 PRO HD3 H 3.88 0.005 2 457 . 38 PRO C C 178.5 0.05 1 458 . 38 PRO CA C 64.6 0.05 1 459 . 38 PRO CB C 32.5 0.05 1 460 . 38 PRO CG C 27.1 0.05 1 461 . 38 PRO CD C 50.5 0.05 1 462 . 39 SER N N 114.1 0.05 1 463 . 39 SER H H 8.14 0.005 1 464 . 39 SER HA H 3.68 0.005 1 465 . 39 SER HB2 H 3.89 0.005 1 466 . 39 SER HB3 H 3.89 0.005 1 467 . 39 SER C C 176.1 0.05 1 468 . 39 SER CA C 60.7 0.05 1 469 . 39 SER CB C 63.1 0.05 1 470 . 40 GLN N N 120.9 0.05 1 471 . 40 GLN NE2 N 114.8 0.05 1 472 . 40 GLN H H 7.71 0.005 1 473 . 40 GLN HA H 4.64 0.005 1 474 . 40 GLN HB2 H 1.96 0.005 2 475 . 40 GLN HB3 H 2.65 0.005 2 476 . 40 GLN HG2 H 2.24 0.005 2 477 . 40 GLN HG3 H 2.44 0.005 2 478 . 40 GLN HE21 H 6.82 0.005 2 479 . 40 GLN HE22 H 7.49 0.005 2 480 . 40 GLN C C 176.1 0.05 1 481 . 40 GLN CA C 55 0.05 1 482 . 40 GLN CB C 28.3 0.05 1 483 . 40 GLN CG C 33.5 0.05 1 484 . 41 SER N N 116.5 0.05 1 485 . 41 SER H H 7.52 0.005 1 486 . 41 SER HA H 3.8 0.005 1 487 . 41 SER HB2 H 3.68 0.005 1 488 . 41 SER HB3 H 3.68 0.005 1 489 . 41 SER C C 174.4 0.05 1 490 . 41 SER CA C 64.1 0.05 1 491 . 41 SER CB C 63.2 0.05 1 492 . 42 ALA N N 123.2 0.05 1 493 . 42 ALA H H 8.51 0.005 1 494 . 42 ALA HA H 4.11 0.005 1 495 . 42 ALA HB H 1.42 0.005 1 496 . 42 ALA C C 181 0.05 1 497 . 42 ALA CA C 55.5 0.05 1 498 . 42 ALA CB C 17.9 0.05 1 499 . 43 ASN N N 119.7 0.05 1 500 . 43 ASN ND2 N 113.5 0.05 1 501 . 43 ASN H H 7.94 0.005 1 502 . 43 ASN HA H 4.52 0.005 1 503 . 43 ASN HB2 H 2.89 0.005 1 504 . 43 ASN HB3 H 2.89 0.005 1 505 . 43 ASN HD21 H 6.96 0.005 2 506 . 43 ASN HD22 H 7.76 0.005 2 507 . 43 ASN C C 178 0.05 1 508 . 43 ASN CA C 55.9 0.05 1 509 . 43 ASN CB C 38 0.05 1 510 . 44 LEU N N 122.8 0.05 1 511 . 44 LEU H H 8.66 0.005 1 512 . 44 LEU HA H 4.2 0.005 1 513 . 44 LEU HB3 H 1.34 0.005 1 514 . 44 LEU HB2 H 1.91 0.005 1 515 . 44 LEU HG H 1.88 0.005 1 516 . 44 LEU HD1 H 0.84 0.005 1 517 . 44 LEU HD2 H 1.12 0.005 1 518 . 44 LEU C C 178.7 0.05 1 519 . 44 LEU CA C 58 0.05 1 520 . 44 LEU CB C 42.4 0.05 1 521 . 44 LEU CG C 27.4 0.05 1 522 . 44 LEU CD1 C 26.1 0.05 1 523 . 44 LEU CD2 C 23.6 0.05 1 524 . 45 LEU N N 119.6 0.05 1 525 . 45 LEU H H 8.22 0.005 1 526 . 45 LEU HA H 3.85 0.005 1 527 . 45 LEU HB2 H 1.49 0.005 2 528 . 45 LEU HB3 H 1.89 0.005 2 529 . 45 LEU HD1 H 0.91 0.005 1 530 . 45 LEU HD2 H 0.89 0.005 1 531 . 45 LEU HG H 1.58 0.005 1 532 . 45 LEU C C 178.1 0.05 1 533 . 45 LEU CA C 58 0.05 1 534 . 45 LEU CB C 41.8 0.05 1 535 . 45 LEU CD1 C 24 0.05 1 536 . 45 LEU CD2 C 25.2 0.05 1 537 . 45 LEU CG C 27 0.05 1 538 . 46 ALA N N 120.9 0.05 1 539 . 46 ALA H H 7.68 0.005 1 540 . 46 ALA HA H 4.04 0.005 1 541 . 46 ALA HB H 1.55 0.005 1 542 . 46 ALA C C 181.3 0.05 1 543 . 46 ALA CA C 55.4 0.05 1 544 . 46 ALA CB C 17.8 0.05 1 545 . 47 GLU N N 120.4 0.05 1 546 . 47 GLU H H 8.13 0.005 1 547 . 47 GLU HA H 4.05 0.005 1 548 . 47 GLU HB2 H 2.3 0.005 1 549 . 47 GLU HB3 H 2.3 0.005 1 550 . 47 GLU HG2 H 2.5 0.005 1 551 . 47 GLU HG3 H 2.5 0.005 1 552 . 47 GLU C C 179 0.05 1 553 . 47 GLU CA C 59.2 0.05 1 554 . 47 GLU CB C 29.5 0.05 1 555 . 47 GLU CG C 36 0.05 1 556 . 48 ALA N N 124.8 0.05 1 557 . 48 ALA H H 8.43 0.005 1 558 . 48 ALA HA H 3.52 0.005 1 559 . 48 ALA HB H 0.52 0.005 1 560 . 48 ALA C C 179.6 0.05 1 561 . 48 ALA CA C 55.5 0.05 1 562 . 48 ALA CB C 17 0.05 1 563 . 49 LYS N N 119.1 0.05 1 564 . 49 LYS H H 8.41 0.005 1 565 . 49 LYS HA H 3.77 0.005 1 566 . 49 LYS HB3 H 1.95 0.005 1 567 . 49 LYS HB2 H 1.81 0.005 1 568 . 49 LYS HG2 H 1.35 0.005 2 569 . 49 LYS HG3 H 1.61 0.005 2 570 . 49 LYS HD2 H 1.61 0.005 2 571 . 49 LYS HD3 H 1.68 0.005 2 572 . 49 LYS HE2 H 2.83 0.005 2 573 . 49 LYS HE3 H 2.93 0.005 2 574 . 49 LYS C C 178.7 0.05 1 575 . 49 LYS CA C 60.4 0.05 1 576 . 49 LYS CB C 32.2 0.05 1 577 . 49 LYS CG C 26.6 0.05 1 578 . 49 LYS CD C 29.3 0.05 1 579 . 49 LYS CE C 41.7 0.05 1 580 . 50 LYS N N 120.9 0.05 1 581 . 50 LYS H H 7.71 0.005 1 582 . 50 LYS HA H 4.1 0.005 1 583 . 50 LYS HB2 H 1.96 0.005 1 584 . 50 LYS HB3 H 1.96 0.005 1 585 . 50 LYS HD2 H 1.73 0.005 1 586 . 50 LYS HD3 H 1.73 0.005 1 587 . 50 LYS HG2 H 1.43 0.005 2 588 . 50 LYS HG3 H 1.63 0.005 2 589 . 50 LYS HE2 H 2.97 0.005 1 590 . 50 LYS HE3 H 2.97 0.005 1 591 . 50 LYS C C 179.9 0.05 1 592 . 50 LYS CA C 59.9 0.05 1 593 . 50 LYS CB C 32.5 0.05 1 594 . 50 LYS CD C 29.5 0.05 1 595 . 50 LYS CG C 25.1 0.05 1 596 . 50 LYS CE C 41.9 0.05 1 597 . 51 LEU N N 122.9 0.05 1 598 . 51 LEU H H 8 0.005 1 599 . 51 LEU HA H 4.2 0.005 1 600 . 51 LEU HB2 H 1.74 0.005 2 601 . 51 LEU HB3 H 1.78 0.005 2 602 . 51 LEU HD1 H 1 0.005 1 603 . 51 LEU HD2 H 1.02 0.005 1 604 . 51 LEU HG H 1.59 0.005 1 605 . 51 LEU C C 178.2 0.05 1 606 . 51 LEU CA C 57.5 0.05 1 607 . 51 LEU CB C 42.1 0.05 1 608 . 51 LEU CG C 26.9 0.05 1 609 . 51 LEU CD1 C 23.7 0.05 1 610 . 51 LEU CD2 C 25 0.05 1 611 . 52 ASN N N 117.6 0.05 1 612 . 52 ASN ND2 N 116.8 0.05 1 613 . 52 ASN H H 8.51 0.005 1 614 . 52 ASN HA H 3.96 0.005 1 615 . 52 ASN HB2 H 2.38 0.005 2 616 . 52 ASN HB3 H 3.13 0.005 2 617 . 52 ASN HD21 H 6.84 0.005 2 618 . 52 ASN HD22 H 7.89 0.005 2 619 . 52 ASN C C 177.7 0.05 1 620 . 52 ASN CA C 58 0.05 1 621 . 52 ASN CB C 41.9 0.05 1 622 . 53 ASP N N 119.7 0.05 1 623 . 53 ASP H H 8.23 0.005 1 624 . 53 ASP HA H 4.46 0.005 1 625 . 53 ASP HB2 H 2.72 0.005 2 626 . 53 ASP HB3 H 2.77 0.005 2 627 . 53 ASP C C 178.9 0.05 1 628 . 53 ASP CA C 57 0.05 1 629 . 53 ASP CB C 40.1 0.05 1 630 . 54 ALA N N 123.7 0.05 1 631 . 54 ALA H H 8.01 0.005 1 632 . 54 ALA HA H 4.26 0.005 1 633 . 54 ALA HB H 1.61 0.005 1 634 . 54 ALA C C 179.3 0.05 1 635 . 54 ALA CA C 54.3 0.05 1 636 . 54 ALA CB C 18.5 0.05 1 637 . 55 GLN N N 116 0.05 1 638 . 55 GLN NE2 N 111.6 0.05 1 639 . 55 GLN H H 7.51 0.005 1 640 . 55 GLN HA H 4.4 0.005 1 641 . 55 GLN HB3 H 2.48 0.005 1 642 . 55 GLN HB2 H 1.8 0.005 1 643 . 55 GLN HG2 H 2.31 0.005 2 644 . 55 GLN HG3 H 2.65 0.005 2 645 . 55 GLN HE21 H 7.2 0.005 2 646 . 55 GLN HE22 H 8.65 0.005 2 647 . 55 GLN C C 174.2 0.05 1 648 . 55 GLN CA C 55.1 0.05 1 649 . 55 GLN CB C 28.3 0.05 1 650 . 55 GLN CG C 35.9 0.05 1 651 . 56 ALA N N 125.2 0.05 1 652 . 56 ALA H H 7.12 0.005 1 653 . 56 ALA HA H 4.37 0.005 1 654 . 56 ALA HB H 1.45 0.005 1 655 . 56 ALA C C 175.6 0.05 1 656 . 56 ALA CA C 51 0.05 1 657 . 56 ALA CB C 17.9 0.05 1 658 . 57 PRO HA H 4.43 0.005 1 659 . 57 PRO HB2 H 1.98 0.005 2 660 . 57 PRO HB3 H 2.32 0.005 2 661 . 57 PRO HG2 H 2.07 0.005 2 662 . 57 PRO HG3 H 2.1 0.005 2 663 . 57 PRO HD2 H 3.63 0.005 2 664 . 57 PRO HD3 H 3.8 0.005 2 665 . 57 PRO C C 176.2 0.05 1 666 . 57 PRO CA C 63.5 0.05 1 667 . 57 PRO CB C 31.9 0.05 1 668 . 57 PRO CD C 50.6 0.05 1 669 . 57 PRO CG C 27.5 0.05 1 670 . 58 LYS N N 128.1 0.05 1 671 . 58 LYS H H 8.01 0.005 1 672 . 58 LYS HA H 4.2 0.005 1 673 . 58 LYS HB2 H 1.71 0.005 2 674 . 58 LYS HB3 H 1.87 0.005 2 675 . 58 LYS HG2 H 1.45 0.005 1 676 . 58 LYS HG3 H 1.45 0.005 1 677 . 58 LYS HD2 H 1.69 0.005 1 678 . 58 LYS HD3 H 1.69 0.005 1 679 . 58 LYS HE2 H 3.04 0.005 1 680 . 58 LYS HE3 H 3.04 0.005 1 681 . 58 LYS C C 181.5 0.05 1 682 . 58 LYS CA C 57.5 0.05 1 683 . 58 LYS CB C 33.9 0.05 1 684 . 58 LYS CD C 29.1 0.05 1 685 . 58 LYS CE C 42.3 0.05 1 686 . 58 LYS CG C 24.7 0.05 1 stop_ save_ save_shift_set_ZSPA-1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $Sample_2 stop_ _Sample_conditions_label $Conditions _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'ZSPA-1 affibody' _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 VAL N N 118.9 0.05 1 2 . 1 VAL H H 7.83 0.005 1 3 . 1 VAL HA H 4.16 0.005 1 4 . 1 VAL HB H 2.11 0.005 1 5 . 1 VAL HG1 H 0.96 0.005 1 6 . 1 VAL HG2 H 0.96 0.005 1 7 . 1 VAL C C 175.2 0.05 1 8 . 1 VAL CA C 62.3 0.05 1 9 . 1 VAL CB C 32.8 0.05 1 10 . 1 VAL CG1 C 20.5 0.05 1 11 . 1 VAL CG2 C 20.5 0.05 1 12 . 2 ASP N N 125.3 0.05 1 13 . 2 ASP H H 8.47 0.005 1 14 . 2 ASP HA H 4.73 0.005 1 15 . 2 ASP HB2 H 2.64 0.005 2 16 . 2 ASP HB3 H 2.74 0.005 2 17 . 2 ASP C C 176.0 0.05 1 18 . 2 ASP CA C 54.2 0.05 1 19 . 2 ASP CB C 41.4 0.05 1 20 . 3 ASN N N 121.4 0.05 1 21 . 3 ASN ND2 N 113.3 0.05 1 22 . 3 ASN H H 8.52 0.005 1 23 . 3 ASN HA H 4.70 0.005 1 24 . 3 ASN HD21 H 6.91 0.005 2 25 . 3 ASN HD22 H 7.58 0.005 2 26 . 3 ASN HB2 H 2.79 0.005 1 27 . 3 ASN HB3 H 2.79 0.005 1 28 . 3 ASN C C 175.9 0.05 1 29 . 3 ASN CA C 53.4 0.05 1 30 . 3 ASN CB C 38.9 0.05 1 31 . 4 LYS N N 122.1 0.05 1 32 . 4 LYS H H 8.33 0.005 1 33 . 4 LYS HA H 4.15 0.005 1 34 . 4 LYS HB2 H 1.66 0.005 2 35 . 4 LYS HB3 H 1.70 0.005 2 36 . 4 LYS HG2 H 1.18 0.005 1 37 . 4 LYS HG3 H 1.18 0.005 1 38 . 4 LYS HD2 H 1.57 0.005 1 39 . 4 LYS HD3 H 1.57 0.005 1 40 . 4 LYS HE2 H 2.90 0.005 1 41 . 4 LYS HE3 H 2.90 0.005 1 42 . 4 LYS C C 177.0 0.05 1 43 . 4 LYS CA C 57.7 0.05 1 44 . 4 LYS CB C 32.5 0.05 1 45 . 4 LYS CG C 24.5 0.05 1 46 . 4 LYS CD C 29.0 0.05 1 47 . 4 LYS CE C 42.0 0.05 1 48 . 5 PHE N N 119.3 0.05 1 49 . 5 PHE H H 8.19 0.005 1 50 . 5 PHE HA H 4.61 0.005 1 51 . 5 PHE HB3 H 3.14 0.005 1 52 . 5 PHE HB2 H 2.97 0.005 1 53 . 5 PHE HZ H 7.30 0.005 1 54 . 5 PHE HD1 H 7.24 0.005 1 55 . 5 PHE HD2 H 7.24 0.005 1 56 . 5 PHE HE1 H 7.35 0.005 1 57 . 5 PHE HE2 H 7.35 0.005 1 58 . 5 PHE C C 176.0 0.05 1 59 . 5 PHE CA C 58.5 0.05 1 60 . 5 PHE CB C 39.0 0.05 1 61 . 5 PHE CD1 C 131.6 0.05 1 62 . 5 PHE CD2 C 131.6 0.05 1 63 . 5 PHE CE1 C 128.1 0.05 1 64 . 5 PHE CE2 C 128.1 0.05 1 65 . 6 ASN N N 120.8 0.05 1 66 . 6 ASN ND2 N 111.7 0.05 1 67 . 6 ASN H H 7.94 0.005 1 68 . 6 ASN HA H 4.47 0.005 1 69 . 6 ASN HD21 H 6.96 0.005 2 70 . 6 ASN HD22 H 7.57 0.005 2 71 . 6 ASN HB2 H 2.81 0.005 1 72 . 6 ASN HB3 H 2.81 0.005 1 73 . 6 ASN C C 176.5 0.05 1 74 . 6 ASN CA C 55.0 0.05 1 75 . 6 ASN CB C 38.2 0.05 1 76 . 7 LYS N N 121.9 0.05 1 77 . 7 LYS H H 8.24 0.005 1 78 . 7 LYS HA H 4.19 0.005 1 79 . 7 LYS HB2 H 1.89 0.005 1 80 . 7 LYS HB3 H 1.89 0.005 1 81 . 7 LYS HG2 H 1.50 0.005 1 82 . 7 LYS HG3 H 1.50 0.005 1 83 . 7 LYS HE2 H 2.99 0.005 1 84 . 7 LYS HE3 H 2.99 0.005 1 85 . 7 LYS C C 177.6 0.05 1 86 . 7 LYS CA C 58.5 0.05 1 87 . 7 LYS CB C 32.1 0.05 1 88 . 7 LYS CG C 25.0 0.05 1 89 . 8 GLU N N 119.5 0.05 1 90 . 8 GLU H H 8.38 0.005 1 91 . 8 GLU HA H 4.18 0.005 1 92 . 8 GLU HB2 H 2.15 0.005 1 93 . 8 GLU HB3 H 2.15 0.005 1 94 . 8 GLU HG2 H 2.46 0.005 1 95 . 8 GLU HG3 H 2.46 0.005 1 96 . 8 GLU C C 178.3 0.05 1 97 . 8 GLU CA C 59.2 0.05 1 98 . 8 GLU CB C 29.3 0.05 1 99 . 8 GLU CG C 36.4 0.05 1 100 . 9 LEU N N 119.5 0.05 1 101 . 9 LEU H H 7.94 0.005 1 102 . 9 LEU HA H 4.23 0.005 1 103 . 9 LEU HB2 H 1.82 0.005 1 104 . 9 LEU HB3 H 2.03 0.005 1 105 . 9 LEU HG H 1.80 0.005 1 106 . 9 LEU HD1 H 0.76 0.005 1 107 . 9 LEU HD2 H 0.76 0.005 1 108 . 9 LEU C C 178.6 0.05 1 109 . 9 LEU CA C 58.6 0.05 1 110 . 9 LEU CB C 43.0 0.05 1 111 . 9 LEU CG C 27.4 0.05 1 112 . 9 LEU CD1 C 25.4 0.05 2 113 . 9 LEU CD2 C 24.8 0.05 2 114 . 10 SER N N 112.0 0.05 1 115 . 10 SER H H 7.94 0.005 1 116 . 10 SER HA H 4.17 0.005 1 117 . 10 SER HB3 H 4.13 0.005 1 118 . 10 SER HB2 H 3.99 0.005 1 119 . 10 SER C C 176.7 0.05 1 120 . 10 SER CA C 61.1 0.05 1 121 . 10 SER CB C 63.6 0.05 1 122 . 11 VAL N N 121.9 0.05 1 123 . 11 VAL H H 8.00 0.005 1 124 . 11 VAL HA H 3.76 0.005 1 125 . 11 VAL HB H 2.10 0.005 1 126 . 11 VAL HG1 H 1.00 0.005 2 127 . 11 VAL HG2 H 1.09 0.005 2 128 . 11 VAL C C 178.9 0.05 1 129 . 11 VAL CA C 66.4 0.05 1 130 . 11 VAL CB C 32.3 0.05 1 131 . 11 VAL CG1 C 21.1 0.05 2 132 . 11 VAL CG2 C 22.5 0.05 2 133 . 12 ALA N N 122.6 0.05 1 134 . 12 ALA H H 8.54 0.005 1 135 . 12 ALA HA H 4.19 0.005 1 136 . 12 ALA HB H 1.54 0.005 1 137 . 12 ALA C C 179.8 0.05 1 138 . 12 ALA CA C 54.9 0.05 1 139 . 12 ALA CB C 18.0 0.05 1 140 . 13 GLY N N 103.9 0.05 1 141 . 13 GLY H H 7.98 0.005 1 142 . 13 GLY HA2 H 3.50 0.005 2 143 . 13 GLY HA3 H 3.74 0.005 2 144 . 13 GLY C C 175.1 0.05 1 145 . 13 GLY CA C 47.9 0.05 1 146 . 14 ARG N N 121.9 0.05 1 147 . 14 ARG NE N 85.5 0.05 1 148 . 14 ARG H H 8.06 0.005 1 149 . 14 ARG HA H 3.95 0.005 1 150 . 14 ARG HB2 H 1.86 0.005 2 151 . 14 ARG HB3 H 2.10 0.005 2 152 . 14 ARG HG2 H 1.69 0.005 2 153 . 14 ARG HG3 H 1.78 0.005 2 154 . 14 ARG HD2 H 2.93 0.005 2 155 . 14 ARG HD3 H 3.22 0.005 2 156 . 14 ARG HE H 7.29 0.005 1 157 . 14 ARG C C 178.0 0.05 1 158 . 14 ARG CA C 57.4 0.05 1 159 . 14 ARG CB C 29.3 0.05 1 160 . 14 ARG CG C 26.2 0.05 1 161 . 14 ARG CD C 43.0 0.05 1 162 . 15 GLU N N 120.2 0.05 1 163 . 15 GLU H H 7.82 0.005 1 164 . 15 GLU HA H 3.86 0.005 1 165 . 15 GLU HB2 H 2.16 0.005 2 166 . 15 GLU HB3 H 2.00 0.005 2 167 . 15 GLU HG2 H 2.16 0.005 2 168 . 15 GLU HG3 H 2.39 0.005 2 169 . 15 GLU C C 178.6 0.05 1 170 . 15 GLU CA C 59.8 0.05 1 171 . 15 GLU CB C 29.2 0.05 1 172 . 15 GLU CG C 36.3 0.05 1 173 . 16 ILE N N 117.3 0.05 1 174 . 16 ILE H H 7.86 0.005 1 175 . 16 ILE HA H 3.52 0.005 1 176 . 16 ILE HB H 1.87 0.005 1 177 . 16 ILE HG12 H 0.55 0.005 2 178 . 16 ILE HG13 H 2.03 0.005 2 179 . 16 ILE HG2 H 0.85 0.005 1 180 . 16 ILE HD1 H 0.62 0.005 1 181 . 16 ILE C C 178.0 0.05 1 182 . 16 ILE CA C 65.5 0.05 1 183 . 16 ILE CB C 38.0 0.05 1 184 . 16 ILE CG1 C 30.2 0.05 1 185 . 16 ILE CG2 C 17.3 0.05 1 186 . 16 ILE CD1 C 13.1 0.05 1 187 . 17 VAL N N 112.9 0.05 1 188 . 17 VAL H H 7.85 0.005 1 189 . 17 VAL HA H 3.81 0.005 1 190 . 17 VAL HB H 2.05 0.005 1 191 . 17 VAL HG1 H 0.70 0.005 2 192 . 17 VAL HG2 H 0.77 0.005 2 193 . 17 VAL C C 176.7 0.05 1 194 . 17 VAL CA C 65.0 0.05 1 195 . 17 VAL CB C 31.1 0.05 1 196 . 17 VAL CG1 C 22.3 0.05 2 197 . 17 VAL CG2 C 21.7 0.05 2 198 . 18 THR N N 109.5 0.05 1 199 . 18 THR H H 7.39 0.005 1 200 . 18 THR HA H 4.39 0.005 1 201 . 18 THR HB H 4.48 0.005 1 202 . 18 THR HG2 H 1.18 0.005 1 203 . 18 THR C C 175.2 0.05 1 204 . 18 THR CA C 61.3 0.05 1 205 . 18 THR CB C 69.6 0.05 1 206 . 18 THR CG2 C 21.3 0.05 1 207 . 19 LEU N N 128.3 0.05 1 208 . 19 LEU H H 7.33 0.005 1 209 . 19 LEU HA H 4.44 0.005 1 210 . 19 LEU HB3 H 1.84 0.005 1 211 . 19 LEU HB2 H 1.37 0.005 1 212 . 19 LEU HG H 2.35 0.005 1 213 . 19 LEU HD1 H 0.76 0.005 2 214 . 19 LEU HD2 H 0.84 0.005 2 215 . 19 LEU C C 177.6 0.05 1 216 . 19 LEU CA C 53.9 0.05 1 217 . 19 LEU CB C 40.0 0.05 1 218 . 19 LEU CG C 25.5 0.05 1 219 . 19 LEU CD1 C 27.5 0.05 2 220 . 19 LEU CD2 C 23.5 0.05 2 221 . 20 PRO HA H 4.45 0.005 1 222 . 20 PRO HB2 H 1.98 0.005 2 223 . 20 PRO HB3 H 2.32 0.005 2 224 . 20 PRO HG2 H 2.04 0.005 2 225 . 20 PRO HG3 H 2.20 0.005 2 226 . 20 PRO HD2 H 3.79 0.005 2 227 . 20 PRO HD3 H 3.97 0.005 2 228 . 20 PRO C C 178.6 0.05 1 229 . 20 PRO CA C 64.7 0.05 1 230 . 20 PRO CB C 32.5 0.05 1 231 . 20 PRO CG C 27.3 0.05 1 232 . 20 PRO CD C 51.1 0.05 1 233 . 21 ASN N N 114.0 0.05 1 234 . 21 ASN ND2 N 115.2 0.05 1 235 . 21 ASN H H 8.82 0.005 1 236 . 21 ASN HA H 5.02 0.005 1 237 . 21 ASN HD21 H 6.99 0.005 2 238 . 21 ASN HD22 H 7.38 0.005 2 239 . 21 ASN HB2 H 2.92 0.005 1 240 . 21 ASN HB3 H 2.92 0.005 1 241 . 21 ASN C C 175.9 0.05 1 242 . 21 ASN CA C 52.7 0.05 1 243 . 21 ASN CB C 38.9 0.05 1 244 . 22 LEU N N 118.4 0.05 1 245 . 22 LEU H H 6.57 0.005 1 246 . 22 LEU HA H 4.55 0.005 1 247 . 22 LEU HB2 H 1.60 0.005 2 248 . 22 LEU HB3 H 1.67 0.005 2 249 . 22 LEU HG H 1.78 0.005 1 250 . 22 LEU HD1 H 0.91 0.005 2 251 . 22 LEU HD2 H 1.00 0.005 2 252 . 22 LEU C C 176.4 0.05 1 253 . 22 LEU CA C 53.8 0.05 1 254 . 22 LEU CB C 44.6 0.05 1 255 . 22 LEU CG C 28.0 0.05 1 256 . 22 LEU CD1 C 23.1 0.05 2 257 . 22 LEU CD2 C 26.5 0.05 2 258 . 23 ASN N N 120.6 0.05 1 259 . 23 ASN ND2 N 111.7 0.05 1 260 . 23 ASN H H 8.55 0.005 1 261 . 23 ASN HA H 4.91 0.005 1 262 . 23 ASN HB3 H 2.90 0.005 1 263 . 23 ASN HB2 H 3.20 0.005 1 264 . 23 ASN HD21 H 6.84 0.005 2 265 . 23 ASN HD22 H 7.47 0.005 2 266 . 23 ASN C C 175.6 0.05 1 267 . 23 ASN CA C 51.2 0.05 1 268 . 23 ASN CB C 39.2 0.05 1 269 . 24 ASP N N 119.8 0.05 1 270 . 24 ASP H H 8.87 0.005 1 271 . 24 ASP HA H 4.69 0.005 1 272 . 24 ASP HB3 H 2.86 0.005 1 273 . 24 ASP HB2 H 2.60 0.005 1 274 . 24 ASP C C 175.4 0.05 1 275 . 24 ASP CA C 59.6 0.05 1 276 . 24 ASP CB C 38.2 0.05 1 277 . 25 PRO HA H 4.03 0.005 1 278 . 25 PRO HB2 H 1.79 0.005 2 279 . 25 PRO HB3 H 2.23 0.005 2 280 . 25 PRO HG2 H 1.89 0.005 2 281 . 25 PRO HG3 H 2.09 0.005 2 282 . 25 PRO HD2 H 3.64 0.005 2 283 . 25 PRO HD3 H 3.77 0.005 2 284 . 25 PRO C C 180.2 0.05 1 285 . 25 PRO CA C 66.5 0.05 1 286 . 25 PRO CB C 30.9 0.05 1 287 . 25 PRO CG C 28.1 0.05 1 288 . 25 PRO CD C 49.8 0.05 1 289 . 26 GLN N N 117.2 0.05 1 290 . 26 GLN NE2 N 113.3 0.05 1 291 . 26 GLN H H 8.02 0.005 1 292 . 26 GLN HA H 3.97 0.005 1 293 . 26 GLN HB2 H 1.68 0.005 2 294 . 26 GLN HB3 H 2.52 0.005 2 295 . 26 GLN HG2 H 2.29 0.005 2 296 . 26 GLN HG3 H 2.84 0.005 2 297 . 26 GLN HE21 H 7.57 0.005 2 298 . 26 GLN HE22 H 8.12 0.005 2 299 . 26 GLN C C 178.6 0.05 1 300 . 26 GLN CA C 58.7 0.05 1 301 . 26 GLN CB C 29.3 0.05 1 302 . 26 GLN CG C 34.6 0.05 1 303 . 27 LYS N N 119.2 0.05 1 304 . 27 LYS H H 8.31 0.005 1 305 . 27 LYS HA H 3.87 0.005 1 306 . 27 LYS HB3 H 1.81 0.005 1 307 . 27 LYS HB2 H 2.40 0.005 1 308 . 27 LYS HG2 H 1.38 0.005 2 309 . 27 LYS HG3 H 1.79 0.005 2 310 . 27 LYS HD2 H 1.86 0.005 1 311 . 27 LYS HD3 H 1.86 0.005 1 312 . 27 LYS HE2 H 3.13 0.005 1 313 . 27 LYS HE3 H 3.13 0.005 1 314 . 27 LYS C C 178.4 0.05 1 315 . 27 LYS CA C 61.4 0.05 1 316 . 27 LYS CB C 34.0 0.05 1 317 . 27 LYS CG C 27.7 0.05 1 318 . 27 LYS CD C 30.6 0.05 1 319 . 27 LYS CE C 43.3 0.05 1 320 . 28 LYS N N 118.4 0.05 1 321 . 28 LYS H H 8.65 0.005 1 322 . 28 LYS HA H 3.22 0.005 1 323 . 28 LYS HB2 H 1.25 0.005 2 324 . 28 LYS HB3 H 0.98 0.005 2 325 . 28 LYS HG2 H -0.06 0.005 2 326 . 28 LYS HG3 H 0.42 0.005 2 327 . 28 LYS HD2 H 1.09 0.005 1 328 . 28 LYS HD3 H 1.09 0.005 1 329 . 28 LYS HE2 H 2.27 0.005 1 330 . 28 LYS HE3 H 2.27 0.005 1 331 . 28 LYS C C 176.8 0.05 1 332 . 28 LYS CA C 60.5 0.05 1 333 . 28 LYS CB C 32.1 0.05 1 334 . 28 LYS CG C 25.4 0.05 1 335 . 28 LYS CD C 29.2 0.05 1 336 . 28 LYS CE C 41.9 0.05 1 337 . 29 ALA N N 120.0 0.05 1 338 . 29 ALA H H 7.48 0.005 1 339 . 29 ALA HA H 3.89 0.005 1 340 . 29 ALA HB H 1.26 0.005 1 341 . 29 ALA C C 181.6 0.05 1 342 . 29 ALA CA C 55.4 0.05 1 343 . 29 ALA CB C 17.6 0.05 1 344 . 30 PHE N N 116.0 0.05 1 345 . 30 PHE H H 7.69 0.005 1 346 . 30 PHE HA H 4.44 0.005 1 347 . 30 PHE HB2 H 3.08 0.005 2 348 . 30 PHE HB3 H 3.18 0.005 2 349 . 30 PHE HZ H 7.67 0.005 1 350 . 30 PHE HD1 H 7.36 0.005 1 351 . 30 PHE HD2 H 7.36 0.005 1 352 . 30 PHE HE1 H 7.17 0.005 1 353 . 30 PHE HE2 H 7.17 0.005 1 354 . 30 PHE C C 178.1 0.05 1 355 . 30 PHE CA C 62.2 0.05 1 356 . 30 PHE CB C 40.2 0.05 1 357 . 30 PHE CE1 C 129.7 0.05 1 358 . 30 PHE CE2 C 129.7 0.05 1 359 . 31 ILE N N 120.0 0.05 1 360 . 31 ILE H H 8.59 0.005 1 361 . 31 ILE HA H 4.03 0.005 1 362 . 31 ILE HB H 2.36 0.005 1 363 . 31 ILE HG12 H 1.46 0.005 2 364 . 31 ILE HG13 H 1.75 0.005 2 365 . 31 ILE HG2 H 1.17 0.005 1 366 . 31 ILE HD1 H 0.87 0.005 1 367 . 31 ILE C C 178.0 0.05 1 368 . 31 ILE CA C 63.2 0.05 1 369 . 31 ILE CB C 36.0 0.05 1 370 . 31 ILE CG1 C 29.0 0.05 1 371 . 31 ILE CG2 C 20.3 0.05 1 372 . 31 ILE CD1 C 12.5 0.05 1 373 . 32 PHE N N 123.5 0.05 1 374 . 32 PHE H H 9.45 0.005 1 375 . 32 PHE HA H 4.55 0.005 1 376 . 32 PHE HB2 H 3.34 0.005 2 377 . 32 PHE HB3 H 3.41 0.005 2 378 . 32 PHE HD1 H 7.11 0.005 1 379 . 32 PHE HD2 H 7.11 0.005 1 380 . 32 PHE HE1 H 7.07 0.005 1 381 . 32 PHE HE2 H 7.07 0.005 1 382 . 32 PHE C C 178.6 0.05 1 383 . 32 PHE CA C 59.7 0.05 1 384 . 32 PHE CB C 36.2 0.05 1 385 . 32 PHE CD1 C 130.4 0.05 1 386 . 32 PHE CD2 C 130.4 0.05 1 387 . 32 PHE CE1 C 128.9 0.05 1 388 . 32 PHE CE2 C 128.9 0.05 1 389 . 33 SER N N 116.2 0.05 1 390 . 33 SER H H 7.79 0.005 1 391 . 33 SER HA H 4.36 0.005 1 392 . 33 SER HB3 H 4.20 0.005 1 393 . 33 SER HB2 H 4.02 0.005 1 394 . 33 SER C C 176.2 0.05 1 395 . 33 SER CA C 63.2 0.05 1 396 . 33 SER CB C 63.4 0.05 1 397 . 34 LEU N N 125.7 0.05 1 398 . 34 LEU H H 8.39 0.005 1 399 . 34 LEU HA H 3.79 0.005 1 400 . 34 LEU HB2 H 1.74 0.005 2 401 . 34 LEU HB3 H 2.49 0.005 2 402 . 34 LEU HG H 1.87 0.005 1 403 . 34 LEU HD1 H 0.96 0.005 2 404 . 34 LEU HD2 H 1.17 0.005 2 405 . 34 LEU C C 176.0 0.05 1 406 . 34 LEU CA C 57.7 0.05 1 407 . 34 LEU CB C 42.4 0.05 1 408 . 34 LEU CG C 27.0 0.05 1 409 . 34 LEU CD1 C 24.2 0.05 2 410 . 34 LEU CD2 C 26.8 0.05 2 411 . 35 TRP N N 115.6 0.05 1 412 . 35 TRP NE1 N 129.7 0.05 1 413 . 35 TRP H H 8.18 0.005 1 414 . 35 TRP HA H 3.72 0.005 1 415 . 35 TRP HB2 H 3.41 0.005 2 416 . 35 TRP HB3 H 3.47 0.005 2 417 . 35 TRP HD1 H 7.31 0.005 1 418 . 35 TRP HE1 H 9.80 0.005 1 419 . 35 TRP HE3 H 5.74 0.005 1 420 . 35 TRP HZ2 H 7.24 0.005 1 421 . 35 TRP HZ3 H 6.39 0.005 1 422 . 35 TRP HH2 H 6.85 0.005 1 423 . 35 TRP C C 177.9 0.05 1 424 . 35 TRP CA C 59.7 0.05 1 425 . 35 TRP CB C 29.5 0.05 1 426 . 35 TRP CD1 C 129.9 0.05 1 427 . 35 TRP CE3 C 120.8 0.05 1 428 . 35 TRP CZ2 C 113.6 0.05 1 429 . 35 TRP CZ3 C 120.2 0.05 1 430 . 35 TRP CH2 C 123.5 0.05 1 431 . 36 ASP N N 116.5 0.05 1 432 . 36 ASP H H 7.64 0.005 1 433 . 36 ASP HA H 4.35 0.005 1 434 . 36 ASP HB2 H 2.71 0.005 2 435 . 36 ASP HB3 H 2.82 0.005 2 436 . 36 ASP C C 177.3 0.05 1 437 . 36 ASP CA C 56.5 0.05 1 438 . 36 ASP CB C 41.1 0.05 1 439 . 37 ASP N N 114.5 0.05 1 440 . 37 ASP H H 7.53 0.005 1 441 . 37 ASP HA H 4.81 0.005 1 442 . 37 ASP HB3 H 2.50 0.005 1 443 . 37 ASP HB2 H 2.94 0.005 1 444 . 37 ASP CA C 51.7 0.05 1 445 . 37 ASP CB C 40.3 0.05 1 446 . 38 PRO HA H 4.36 0.005 1 447 . 38 PRO HB2 H 1.75 0.005 2 448 . 38 PRO HB3 H 1.99 0.005 2 449 . 38 PRO HG2 H 1.77 0.005 2 450 . 38 PRO HG3 H 1.85 0.005 2 451 . 38 PRO HD2 H 3.50 0.005 2 452 . 38 PRO HD3 H 3.59 0.005 2 453 . 38 PRO C C 178.5 0.05 1 454 . 38 PRO CA C 64.2 0.05 1 455 . 38 PRO CB C 32.2 0.05 1 456 . 38 PRO CG C 27.1 0.05 1 457 . 38 PRO CD C 49.9 0.05 1 458 . 39 SER N N 114.3 0.05 1 459 . 39 SER H H 7.92 0.005 1 460 . 39 SER HA H 4.00 0.005 1 461 . 39 SER HB3 H 3.95 0.005 1 462 . 39 SER HB2 H 3.82 0.005 1 463 . 39 SER C C 176.2 0.05 1 464 . 39 SER CA C 61.0 0.05 1 465 . 39 SER CB C 62.6 0.05 1 466 . 40 GLN N N 120.9 0.05 1 467 . 40 GLN NE2 N 114.5 0.05 1 468 . 40 GLN H H 7.84 0.005 1 469 . 40 GLN HA H 4.62 0.005 1 470 . 40 GLN HB3 H 2.66 0.005 1 471 . 40 GLN HB2 H 2.02 0.005 1 472 . 40 GLN HG2 H 2.29 0.005 2 473 . 40 GLN HG3 H 2.44 0.005 2 474 . 40 GLN HE21 H 6.81 0.005 2 475 . 40 GLN HE22 H 7.53 0.005 2 476 . 40 GLN C C 176.3 0.05 1 477 . 40 GLN CA C 54.9 0.05 1 478 . 40 GLN CG C 33.7 0.05 1 479 . 40 GLN CB C 28.1 0.05 1 480 . 41 SER N N 116.2 0.05 1 481 . 41 SER H H 7.55 0.005 1 482 . 41 SER HA H 3.79 0.005 1 483 . 41 SER HB2 H 3.80 0.005 2 484 . 41 SER HB3 H 3.98 0.005 2 485 . 41 SER C C 174.6 0.05 1 486 . 41 SER CA C 63.3 0.05 1 487 . 41 SER CB C 62.5 0.05 1 488 . 42 ALA N N 123.1 0.05 1 489 . 42 ALA H H 8.40 0.005 1 490 . 42 ALA HA H 4.16 0.005 1 491 . 42 ALA HB H 1.45 0.005 1 492 . 42 ALA C C 181.0 0.05 1 493 . 42 ALA CA C 55.5 0.05 1 494 . 42 ALA CB C 18.0 0.05 1 495 . 43 ASN N N 118.9 0.05 1 496 . 43 ASN ND2 N 113.3 0.05 1 497 . 43 ASN H H 7.91 0.005 1 498 . 43 ASN HA H 4.55 0.005 1 499 . 43 ASN HD21 H 6.98 0.005 2 500 . 43 ASN HD22 H 7.74 0.005 2 501 . 43 ASN HB2 H 2.89 0.005 1 502 . 43 ASN HB3 H 2.89 0.005 1 503 . 43 ASN C C 177.9 0.05 1 504 . 43 ASN CA C 56.0 0.05 1 505 . 43 ASN CB C 38.2 0.05 1 506 . 44 LEU N N 122.3 0.05 1 507 . 44 LEU H H 8.65 0.005 1 508 . 44 LEU HA H 4.18 0.005 1 509 . 44 LEU HB3 H 1.31 0.005 1 510 . 44 LEU HB2 H 1.86 0.005 1 511 . 44 LEU HG H 1.88 0.005 1 512 . 44 LEU HD1 H 0.89 0.005 2 513 . 44 LEU HD2 H 1.17 0.005 2 514 . 44 LEU C C 178.5 0.05 1 515 . 44 LEU CA C 58.1 0.05 1 516 . 44 LEU CB C 42.4 0.05 1 517 . 44 LEU CG C 27.3 0.05 1 518 . 44 LEU CD1 C 26.2 0.05 2 519 . 44 LEU CD2 C 23.4 0.05 2 520 . 45 LEU N N 119.6 0.05 1 521 . 45 LEU H H 8.42 0.005 1 522 . 45 LEU HA H 3.80 0.005 1 523 . 45 LEU HB2 H 1.82 0.005 2 524 . 45 LEU HB3 H 1.59 0.005 2 525 . 45 LEU HG H 1.59 0.005 1 526 . 45 LEU HD1 H 0.90 0.005 2 527 . 45 LEU HD2 H 0.92 0.005 2 528 . 45 LEU C C 178.2 0.05 1 529 . 45 LEU CA C 58.1 0.05 1 530 . 45 LEU CB C 42.0 0.05 1 531 . 45 LEU CG C 27.2 0.05 1 532 . 45 LEU CD1 C 24.0 0.05 2 533 . 45 LEU CD2 C 25.2 0.05 2 534 . 46 ALA N N 120.3 0.05 1 535 . 46 ALA H H 7.66 0.005 1 536 . 46 ALA HA H 4.06 0.005 1 537 . 46 ALA HB H 1.56 0.005 1 538 . 46 ALA C C 181.2 0.05 1 539 . 46 ALA CA C 55.3 0.05 1 540 . 46 ALA CB C 17.9 0.05 1 541 . 47 GLU N N 120.1 0.05 1 542 . 47 GLU H H 8.15 0.005 1 543 . 47 GLU HA H 4.04 0.005 1 544 . 47 GLU HG2 H 2.50 0.005 2 545 . 47 GLU HG3 H 2.55 0.005 2 546 . 47 GLU HB2 H 2.28 0.005 1 547 . 47 GLU HB3 H 2.28 0.005 1 548 . 47 GLU C C 179.0 0.05 1 549 . 47 GLU CA C 59.2 0.05 1 550 . 47 GLU CB C 29.6 0.05 1 551 . 47 GLU CG C 35.9 0.05 1 552 . 48 ALA N N 124.7 0.05 1 553 . 48 ALA H H 8.42 0.005 1 554 . 48 ALA HA H 3.51 0.005 1 555 . 48 ALA HB H 0.59 0.005 1 556 . 48 ALA C C 179.6 0.05 1 557 . 48 ALA CA C 55.4 0.05 1 558 . 48 ALA CB C 17.4 0.05 1 559 . 49 LYS N N 118.7 0.05 1 560 . 49 LYS H H 8.44 0.005 1 561 . 49 LYS HA H 3.80 0.005 1 562 . 49 LYS HB2 H 1.82 0.005 2 563 . 49 LYS HB3 H 1.96 0.005 2 564 . 49 LYS HG2 H 1.35 0.005 2 565 . 49 LYS HG3 H 1.67 0.005 2 566 . 49 LYS HD2 H 1.65 0.005 1 567 . 49 LYS HD3 H 1.65 0.005 1 568 . 49 LYS HE2 H 2.84 0.005 1 569 . 49 LYS HE3 H 2.93 0.005 1 570 . 49 LYS C C 179.0 0.05 1 571 . 49 LYS CA C 60.4 0.05 1 572 . 49 LYS CB C 32.3 0.05 1 573 . 49 LYS CG C 26.8 0.05 1 574 . 49 LYS CD C 29.5 0.05 1 575 . 49 LYS CE C 41.9 0.05 1 576 . 50 LYS N N 121.2 0.05 1 577 . 50 LYS H H 7.82 0.005 1 578 . 50 LYS HA H 4.15 0.005 1 579 . 50 LYS HB3 H 1.64 0.005 1 580 . 50 LYS HB2 H 1.97 0.005 1 581 . 50 LYS HG2 H 1.46 0.005 2 582 . 50 LYS HG3 H 1.67 0.005 2 583 . 50 LYS HD2 H 1.74 0.005 1 584 . 50 LYS HD3 H 1.74 0.005 1 585 . 50 LYS HE2 H 3.00 0.005 1 586 . 50 LYS HE3 H 3.00 0.005 1 587 . 50 LYS C C 179.8 0.05 1 588 . 50 LYS CA C 59.7 0.05 1 589 . 50 LYS CB C 32.5 0.05 1 590 . 50 LYS CG C 25.0 0.05 1 591 . 50 LYS CD C 29.6 0.05 1 592 . 50 LYS CE C 42.1 0.05 1 593 . 51 LEU N N 123.2 0.05 1 594 . 51 LEU H H 7.94 0.005 1 595 . 51 LEU HA H 4.23 0.005 1 596 . 51 LEU HB3 H 1.92 0.005 1 597 . 51 LEU HB2 H 1.72 0.005 1 598 . 51 LEU HG H 1.55 0.005 1 599 . 51 LEU HD1 H 1.01 0.005 2 600 . 51 LEU HD2 H 1.05 0.005 2 601 . 51 LEU C C 178.0 0.05 1 602 . 51 LEU CA C 57.9 0.05 1 603 . 51 LEU CB C 41.9 0.05 1 604 . 51 LEU CG C 26.8 0.05 1 605 . 51 LEU CD1 C 23.3 0.05 2 606 . 51 LEU CD2 C 25.3 0.05 2 607 . 52 ASN N N 118.3 0.05 1 608 . 52 ASN ND2 N 116.6 0.05 1 609 . 52 ASN H H 8.57 0.005 1 610 . 52 ASN HA H 3.98 0.005 1 611 . 52 ASN HB3 H 3.14 0.005 1 612 . 52 ASN HB2 H 2.47 0.005 1 613 . 52 ASN HD21 H 6.70 0.005 2 614 . 52 ASN HD22 H 7.98 0.005 2 615 . 52 ASN C C 177.5 0.05 1 616 . 52 ASN CA C 57.9 0.05 1 617 . 52 ASN CB C 41.4 0.05 1 618 . 53 ASP N N 119.5 0.05 1 619 . 53 ASP H H 8.13 0.005 1 620 . 53 ASP HA H 4.49 0.005 1 621 . 53 ASP HB2 H 2.75 0.005 2 622 . 53 ASP HB3 H 2.80 0.005 2 623 . 53 ASP C C 178.9 0.05 1 624 . 53 ASP CA C 56.9 0.05 1 625 . 53 ASP CB C 40.2 0.05 1 626 . 54 ALA N N 123.7 0.05 1 627 . 54 ALA H H 8.04 0.005 1 628 . 54 ALA HA H 4.25 0.005 1 629 . 54 ALA HB H 1.63 0.005 1 630 . 54 ALA C C 179.4 0.05 1 631 . 54 ALA CA C 54.3 0.05 1 632 . 54 ALA CB C 18.5 0.05 1 633 . 55 GLN N N 115.5 0.05 1 634 . 55 GLN NE2 N 111.7 0.05 1 635 . 55 GLN H H 7.58 0.005 1 636 . 55 GLN HA H 4.39 0.005 1 637 . 55 GLN HB3 H 2.50 0.005 1 638 . 55 GLN HB2 H 1.82 0.005 1 639 . 55 GLN HG2 H 2.31 0.005 2 640 . 55 GLN HG3 H 2.65 0.005 2 641 . 55 GLN HE21 H 7.39 0.005 2 642 . 55 GLN HE22 H 8.50 0.005 2 643 . 55 GLN C C 174.3 0.05 1 644 . 55 GLN CA C 55.2 0.05 1 645 . 55 GLN CB C 28.4 0.05 1 646 . 55 GLN CG C 35.8 0.05 1 647 . 56 ALA N N 125.2 0.05 1 648 . 56 ALA H H 7.15 0.005 1 649 . 56 ALA HA H 4.37 0.005 1 650 . 56 ALA HB H 1.46 0.005 1 651 . 56 ALA C C 175.6 0.05 1 652 . 56 ALA CA C 51.1 0.05 1 653 . 56 ALA CB C 18.0 0.05 1 654 . 57 PRO HA H 4.45 0.005 1 655 . 57 PRO HB2 H 1.98 0.005 2 656 . 57 PRO HB3 H 2.31 0.005 2 657 . 57 PRO HD2 H 3.65 0.005 2 658 . 57 PRO HD3 H 3.77 0.005 2 659 . 57 PRO HG2 H 2.10 0.005 1 660 . 57 PRO HG3 H 2.10 0.005 1 661 . 57 PRO C C 176.2 0.05 1 662 . 57 PRO CA C 63.4 0.05 1 663 . 57 PRO CB C 31.9 0.05 1 664 . 57 PRO CG C 27.4 0.05 1 665 . 57 PRO CD C 50.5 0.05 1 666 . 58 LYS N N 127.9 0.05 1 667 . 58 LYS H H 8.02 0.005 1 668 . 58 LYS HA H 4.24 0.005 1 669 . 58 LYS HB3 H 1.88 0.005 1 670 . 58 LYS HB2 H 1.73 0.005 1 671 . 58 LYS HE2 H 2.99 0.005 2 672 . 58 LYS HE3 H 3.05 0.005 2 673 . 58 LYS HG2 H 1.45 0.005 1 674 . 58 LYS HG3 H 1.45 0.005 1 675 . 58 LYS HD2 H 1.71 0.005 1 676 . 58 LYS HD3 H 1.71 0.005 1 677 . 58 LYS C C 181.5 0.05 1 678 . 58 LYS CA C 57.4 0.05 1 679 . 58 LYS CB C 33.8 0.05 1 680 . 58 LYS CG C 24.6 0.05 1 681 . 58 LYS CD C 29.0 0.05 1 682 . 58 LYS CE C 42.4 0.05 1 stop_ save_