data_4313 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N NMR Assignments for a Carbon Monoxide Generating Metalloenzyme from Klebsiella pneumoniae, Acireductone Dioxygenase (ARD) ; _BMRB_accession_number 4313 _BMRB_flat_file_name bmr4313.str _Entry_type original _Submission_date 1999-03-03 _Accession_date 1999-03-03 _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 Mo Huaping . . 2 Dai Yong . . 3 Pochapsky Susan S. . 4 Pochapsky Thomas C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 residual_dipolar_couplings 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 818 "13C chemical shifts" 639 "15N chemical shifts" 176 "coupling constants" 119 "residual dipolar couplings" 145 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2000-01-05 original author 'original release' 2002-08-02 update author 'addition of coupling constants' 2003-04-24 update author 'corrections and new reference' 2005-06-13 update author 'addition of RDC' 2006-05-08 update author 'addition of relationship loop' 2007-11-12 update author 'chemical shift table update' stop_ loop_ _Related_BMRB_accession_number _Relationship 7103 'H98S mutant' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title . _Citation_status 'to be 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 Pochapsky Susan S. . 2 Joel Sunsine C. . 3 Pochapsky Thomas C. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ####################################### # Cited references within the entry # ####################################### save_reference_1 _Saveframe_category citation _Citation_full ; Pochapsky, T. C., Pochapsky, S. S., Ju, T. Mo, H., Al-Mjeni, F. and Maroney, M. J., Modeling and experiment yields the structure of acireductone dioxygenase from Klebsiella pneumoniae, Nature Struct. Biol. 9, 966-972 (2002). ; _Citation_title ; Modeling and experiment yields the structure of acireductone dioxygenase from Klebsiella pneumoniae ; _Citation_status . _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12402029 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pochapsky Thomas C . 2 Pochapsky Susan S . 3 Ju Tingting . . 4 Mo Huaping . . 5 Al-Mjeni Faizah . . 6 Maroney Michael J . stop_ _Journal_abbreviation 'Nature Struct. Biol.' _Journal_name_full 'Nature Structural Biology' _Journal_volume 9 _Journal_issue 12 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 966 _Page_last 972 _Year 2002 _Details . loop_ _Keyword 'biological CO' 'heteronuclear NMR' 'methionine salvage pathway' 'nickel enzyme' stop_ save_ ################################## # Molecular system description # ################################## save_system_ARD _Saveframe_category molecular_system _Mol_system_name ARD _Abbreviation_common ARD _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'ARD subunit 1' $ARD_monomer NI $NI stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic yes _System_thiol_state 'all free' _Database_query_date . _Details ; 1 Ni ion is bound per monomer. The residues ligating the Ni ion(s) modeled from the structure of jack bean canavalin are His 96, His 98, Glu 102 and His 140. ; save_ ######################## # Monomeric polymers # ######################## save_ARD_monomer _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'acireductone dioxygenase' _Abbreviation_common ARD _Molecular_mass 20185 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 179 _Mol_residue_sequence ; SALTIFSVKDPQNSLWHSTN AEEIQQQLNAKGVRFERWQA DRDLGAAPTAETVIAAYQHA IDKLVAEKGYQSWDVISLRA DNPQKEALREKFLNEHTHGE DEVRFFVEGAGLFCLHIGDE VFQVLCEKNDLISVPAHTPH WFDMGSEPNFTAIRIFDNPE GWIAQFTGDDIASAYPRLA ; loop_ _Residue_seq_code _Residue_label 1 SER 2 ALA 3 LEU 4 THR 5 ILE 6 PHE 7 SER 8 VAL 9 LYS 10 ASP 11 PRO 12 GLN 13 ASN 14 SER 15 LEU 16 TRP 17 HIS 18 SER 19 THR 20 ASN 21 ALA 22 GLU 23 GLU 24 ILE 25 GLN 26 GLN 27 GLN 28 LEU 29 ASN 30 ALA 31 LYS 32 GLY 33 VAL 34 ARG 35 PHE 36 GLU 37 ARG 38 TRP 39 GLN 40 ALA 41 ASP 42 ARG 43 ASP 44 LEU 45 GLY 46 ALA 47 ALA 48 PRO 49 THR 50 ALA 51 GLU 52 THR 53 VAL 54 ILE 55 ALA 56 ALA 57 TYR 58 GLN 59 HIS 60 ALA 61 ILE 62 ASP 63 LYS 64 LEU 65 VAL 66 ALA 67 GLU 68 LYS 69 GLY 70 TYR 71 GLN 72 SER 73 TRP 74 ASP 75 VAL 76 ILE 77 SER 78 LEU 79 ARG 80 ALA 81 ASP 82 ASN 83 PRO 84 GLN 85 LYS 86 GLU 87 ALA 88 LEU 89 ARG 90 GLU 91 LYS 92 PHE 93 LEU 94 ASN 95 GLU 96 HIS 97 THR 98 HIS 99 GLY 100 GLU 101 ASP 102 GLU 103 VAL 104 ARG 105 PHE 106 PHE 107 VAL 108 GLU 109 GLY 110 ALA 111 GLY 112 LEU 113 PHE 114 CYS 115 LEU 116 HIS 117 ILE 118 GLY 119 ASP 120 GLU 121 VAL 122 PHE 123 GLN 124 VAL 125 LEU 126 CYS 127 GLU 128 LYS 129 ASN 130 ASP 131 LEU 132 ILE 133 SER 134 VAL 135 PRO 136 ALA 137 HIS 138 THR 139 PRO 140 HIS 141 TRP 142 PHE 143 ASP 144 MET 145 GLY 146 SER 147 GLU 148 PRO 149 ASN 150 PHE 151 THR 152 ALA 153 ILE 154 ARG 155 ILE 156 PHE 157 ASP 158 ASN 159 PRO 160 GLU 161 GLY 162 TRP 163 ILE 164 ALA 165 GLN 166 PHE 167 THR 168 GLY 169 ASP 170 ASP 171 ILE 172 ALA 173 SER 174 ALA 175 TYR 176 PRO 177 ARG 178 LEU 179 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-11 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 1ZRR "Residual Dipolar Coupling Refinement Of Acireductone Dioxygenase From Klebsiella" 100.00 179 100.00 100.00 2.97e-129 PDB 2HJI "Structural Model For The Fe-Containing Isoform Of Acireductone Dioxygenase" 100.00 179 100.00 100.00 2.97e-129 DBJ BAS39524 "acireductone dioxygenase [Klebsiella oxytoca]" 100.00 180 99.44 100.00 1.64e-128 EMBL CDL21583 "1,2-dihydroxy-3-keto-5-methylthiopentene dioxygenase [Klebsiella pneumoniae IS53]" 51.40 92 98.91 100.00 5.71e-61 GB AAD11793 "E-2/E-2' protein [Klebsiella oxytoca]" 100.00 179 100.00 100.00 2.97e-129 GB AEX04546 "acireductone dioxygenase [Klebsiella oxytoca KCTC 1686]" 100.00 180 98.32 98.88 2.88e-127 GB AFN31360 "1,2-dihydroxy-3-keto-5-methylthiopentene dioxygenase [Klebsiella oxytoca E718]" 100.00 180 97.77 98.88 7.71e-127 GB AHW90075 "acireductone dioxygenase [Klebsiella oxytoca HKOPL1]" 100.00 180 98.32 98.88 2.88e-127 GB AID89020 "acireductone dioxygenase [Klebsiella oxytoca KONIH1]" 100.00 180 98.32 98.88 2.88e-127 REF WP_004100130 "acireductone dioxygenase [Klebsiella oxytoca]" 100.00 180 98.32 99.44 1.70e-127 REF WP_004111302 "acireductone dioxygenase [Klebsiella oxytoca]" 100.00 180 97.77 98.88 1.01e-126 REF WP_004130392 "acireductone dioxygenase [Klebsiella oxytoca]" 100.00 180 99.44 100.00 1.64e-128 REF WP_004135399 "MULTISPECIES: acireductone dioxygenase [Enterobacteriaceae]" 100.00 180 100.00 100.00 3.25e-129 REF WP_004848741 "MULTISPECIES: acireductone dioxygenase [Klebsiella]" 100.00 180 98.88 99.44 3.81e-128 SP Q9ZFE7 "RecName: Full=Acireductone dioxygenase; AltName: Full=1,2-dihydroxy-3-keto-5-methylthiopentene dioxygenase; Short=DHK-MTPene di" 100.00 180 100.00 100.00 3.25e-129 stop_ save_ ############# # Ligands # ############# save_NI _Saveframe_category ligand _Mol_type non-polymer _Name_common "NI (NICKEL (II) ION)" _BMRB_code . _PDB_code NI _Molecular_mass 58.693 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jul 13 14:44:59 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons NI NI NI . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ARD_monomer Klebsiella 573 Eubacteria . Klebsiella pneumoniae 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 $ARD_monomer '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 _Isotopic_labeling $ARD_monomer 3 mM '[U-98% 15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ARD_monomer 2.0 mM '[U-98% 13C; U-98% 15N]' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ARD_monomer 2.0 mM '[U-98% 13C; U-98% 15N]' C12E5/n-hexanol 5 % . stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ARD_monomer 2.0 mM '[U-98% 13C; U-98% 15N]' 'filamentous phage' 5 % . stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Saveframe_category software _Name FELIX _Version 97 loop_ _Task assignment processing stop_ _Details . save_ save_nmrPipe _Saveframe_category software _Name nmrPipe _Version . loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Unity Plus' _Field_strength 750 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_NOESY-1H_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY-1H _Sample_label . save_ save_15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '15N HSQC' _Sample_label . save_ save_TOCSY-1H_3 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY-1H _Sample_label . save_ save_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label . save_ save_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_HBHA(CBCACO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CBCACO)NH _Sample_label . save_ save_gd-HCACO_9 _Saveframe_category NMR_applied_experiment _Experiment_name gd-HCACO _Sample_label . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.4 0.2 pH temperature 298 2 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 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.000000000 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'ARD subunit 1' _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 SER HA H 4.27 0.005 1 2 . 1 SER HB2 H 3.14 0.005 1 3 . 1 SER C C 169.2 0.2 1 4 . 1 SER CA C 57.7 0.2 1 5 . 1 SER CB C 61.5 0.2 1 6 . 2 ALA H H 8.51 0.005 1 7 . 2 ALA HA H 4.94 0.005 1 8 . 2 ALA HB H 1.4 0.005 1 9 . 2 ALA C C 174.5 0.2 1 10 . 2 ALA CA C 52.2 0.2 1 11 . 2 ALA CB C 18.5 0.2 1 12 . 2 ALA N N 120.8 0.2 1 13 . 3 LEU H H 8.42 0.005 1 14 . 3 LEU HA H 5.55 0.005 1 15 . 3 LEU HB2 H 1.3 0.005 1 16 . 3 LEU HB3 H 1.81 0.005 1 17 . 3 LEU HG H 1.54 0.005 1 18 . 3 LEU HD1 H 1 0.005 1 19 . 3 LEU HD2 H 0.85 0.005 1 20 . 3 LEU C C 173.5 0.2 1 21 . 3 LEU CA C 53.6 0.2 1 22 . 3 LEU CB C 47.6 0.2 9 23 . 3 LEU CG C 28.1 0.2 1 24 . 3 LEU CD1 C 24.8 0.2 9 25 . 3 LEU CD2 C 27.8 0.2 9 26 . 3 LEU N N 120 0.2 1 27 . 4 THR H H 8.88 0.005 1 28 . 4 THR HA H 5.36 0.005 1 29 . 4 THR HB H 4.04 0.005 1 30 . 4 THR HG2 H 1.06 0.005 1 31 . 4 THR C C 177.9 0.2 1 32 . 4 THR CA C 61.7 0.2 1 33 . 4 THR CB C 71 0.2 1 34 . 4 THR CG2 C 24.2 0.2 1 35 . 4 THR N N 123 0.2 1 36 . 5 ILE H H 8.96 0.005 1 37 . 5 ILE HA H 4.78 0.005 1 38 . 5 ILE HB H 1.44 0.005 1 39 . 5 ILE HG12 H 1.35 0.005 9 40 . 5 ILE HG13 H 1.4 0.005 9 41 . 5 ILE HG2 H 0.34 0.005 1 42 . 5 ILE HD1 H 0.13 0.005 1 43 . 5 ILE C C 174.1 0.2 1 44 . 5 ILE CA C 60.8 0.2 1 45 . 5 ILE CB C 40.5 0.2 1 46 . 5 ILE CG2 C 17.2 0.2 1 47 . 5 ILE CD1 C 13.9 0.2 1 48 . 5 ILE N N 126.8 0.2 1 49 . 6 PHE H H 9.4 0.005 1 50 . 6 PHE HA H 4.89 0.005 1 51 . 6 PHE HB2 H 3.47 0.005 1 52 . 6 PHE HB3 H 2.8 0.005 1 53 . 6 PHE HD1 H 7.19 0.005 1 54 . 6 PHE HD2 H 7.19 0.005 1 55 . 6 PHE HE1 H 7.28 0.005 1 56 . 6 PHE HE2 H 7.28 0.005 1 57 . 6 PHE C C 176.3 0.2 1 58 . 6 PHE CA C 56.6 0.2 1 59 . 6 PHE CB C 43.9 0.2 1 60 . 6 PHE CD1 C 129.2 0.2 1 61 . 6 PHE CD2 C 129.2 0.2 1 62 . 6 PHE N N 124.8 0.2 1 63 . 7 SER H H 9.79 0.005 1 64 . 7 SER HA H 5.02 0.005 1 65 . 7 SER HB2 H 4.3 0.005 2 66 . 7 SER HB3 H 3.92 0.005 2 67 . 7 SER C C 177.6 0.2 1 68 . 7 SER CA C 57.1 0.2 1 69 . 7 SER CB C 64 0.2 1 70 . 7 SER N N 115.6 0.2 1 71 . 8 VAL H H 8.16 0.005 1 72 . 8 VAL HA H 4.43 0.005 1 73 . 8 VAL HB H 2.2 0.005 1 74 . 8 VAL HG1 H 0.85 0.005 1 75 . 8 VAL HG2 H 0.95 0.005 1 76 . 8 VAL C C 177.3 0.2 1 77 . 8 VAL CA C 63.3 0.2 1 78 . 8 VAL CB C 31.3 0.2 1 79 . 8 VAL CG1 C 20.7 0.2 1 80 . 8 VAL CG2 C 19 0.2 1 81 . 8 VAL N N 122 0.2 1 82 . 9 LYS H H 8.03 0.005 1 83 . 9 LYS HA H 4.21 0.005 1 84 . 9 LYS HB2 H 1.95 0.005 2 85 . 9 LYS HB3 H 1.75 0.005 2 86 . 9 LYS HG2 H 1.45 0.005 2 87 . 9 LYS HD2 H 1.26 0.005 2 88 . 9 LYS HD3 H 1.13 0.005 2 89 . 9 LYS HE2 H 3.11 0.005 1 90 . 9 LYS HE3 H 3.11 0.005 1 91 . 9 LYS C C 176.9 0.2 1 92 . 9 LYS CA C 56.8 0.2 1 93 . 9 LYS CB C 32.7 0.2 1 94 . 9 LYS N N 117.3 0.2 1 95 . 10 ASP H H 7.68 0.005 1 96 . 10 ASP HA H 5 0.005 1 97 . 10 ASP HB2 H 3.1 0.005 2 98 . 10 ASP HB3 H 2.56 0.005 2 99 . 10 ASP C C 173 0.2 1 100 . 10 ASP CA C 51.7 0.2 1 101 . 10 ASP CB C 41.8 0.2 1 102 . 10 ASP N N 114.5 0.2 1 103 . 11 PRO HA H 4.14 0.005 1 104 . 11 PRO HB2 H 1.19 0.005 2 105 . 11 PRO HB3 H 1.03 0.005 2 106 . 11 PRO HG2 H 1.62 0.005 1 107 . 11 PRO HG3 H 1.62 0.005 1 108 . 11 PRO HD2 H 3.61 0.005 2 109 . 11 PRO HD3 H 3.35 0.005 2 110 . 11 PRO C C 174.5 0.2 1 111 . 11 PRO CA C 63.7 0.2 1 112 . 11 PRO CB C 32.0 0.2 1 113 . 11 PRO CG C 27.0 0.2 1 114 . 11 PRO CD C 50.3 0.2 1 115 . 12 GLN H H 7.78 0.005 1 116 . 12 GLN HA H 4.32 0.005 1 117 . 12 GLN HB2 H 2.14 0.005 2 118 . 12 GLN HB3 H 2.00 0.005 2 119 . 12 GLN HG2 H 2.26 0.005 2 120 . 12 GLN HG3 H 2.06 0.005 2 121 . 12 GLN HE21 H 6.75 0.005 2 122 . 12 GLN HE22 H 7.50 0.005 2 123 . 12 GLN C C 176.6 0.2 1 124 . 12 GLN CA C 56.3 0.2 1 125 . 12 GLN CB C 29.9 0.2 1 126 . 12 GLN N N 111.6 0.2 1 127 . 12 GLN NE2 N 112.4 0.2 1 128 . 13 ASN H H 7.35 0.005 1 129 . 13 ASN HA H 5.15 0.005 1 130 . 13 ASN HB2 H 2.82 0.005 2 131 . 13 ASN HB3 H 2.58 0.005 2 132 . 13 ASN HD21 H 8.75 0.005 2 133 . 13 ASN HD22 H 6.98 0.005 2 134 . 13 ASN C C 173.5 0.2 1 135 . 13 ASN CA C 52 0.2 1 136 . 13 ASN CB C 40.4 0.2 1 137 . 13 ASN N N 117.5 0.2 1 138 . 13 ASN ND2 N 118.6 0.2 1 139 . 14 SER H H 8.75 0.005 1 140 . 14 SER HA H 3.62 0.005 1 141 . 14 SER HB2 H 3.42 0.005 2 142 . 14 SER HB3 H 3.1 0.005 2 143 . 14 SER C C 174.4 0.2 1 144 . 14 SER CA C 58.2 0.2 1 145 . 14 SER CB C 63.6 0.2 1 146 . 14 SER N N 120 0.2 1 147 . 15 LEU H H 9.1 0.005 1 148 . 15 LEU HA H 4.4 0.005 1 149 . 15 LEU HB2 H 1.71 0.005 2 150 . 15 LEU HB3 H 1.57 0.005 2 151 . 15 LEU HG H 1.05 0.005 1 152 . 15 LEU HD1 H 0.91 0.005 2 153 . 15 LEU HD2 H 0.95 0.005 2 154 . 15 LEU C C 177.8 0.2 1 155 . 15 LEU CA C 54.4 0.2 1 156 . 15 LEU CB C 39.2 0.2 9 157 . 15 LEU CD1 C 25.6 0.2 2 158 . 15 LEU CD2 C 22.7 0.2 2 159 . 15 LEU N N 119.7 0.2 1 160 . 16 TRP H H 7.44 0.005 1 161 . 16 TRP HA H 4.45 0.005 1 162 . 16 TRP HB2 H 3.16 0.005 2 163 . 16 TRP HB3 H 2.7 0.005 2 164 . 16 TRP HD1 H 7.36 0.005 1 165 . 16 TRP HE1 H 10.16 0.005 1 166 . 16 TRP HE3 H 7.00 0.005 1 167 . 16 TRP HZ2 H 7.44 0.005 1 168 . 16 TRP HZ3 H 6.59 0.005 1 169 . 16 TRP HH2 H 6.66 0.005 1 170 . 16 TRP C C 173.9 0.2 1 171 . 16 TRP CA C 58.4 0.2 1 172 . 16 TRP CB C 38.5 0.2 1 173 . 16 TRP CD1 C 125.6 0.2 1 174 . 16 TRP CE3 C 117.5 0.2 1 175 . 16 TRP CZ3 C 118.6 0.2 1 176 . 16 TRP CH2 C 121.0 0.2 1 177 . 16 TRP N N 119.1 0.2 1 178 . 16 TRP NE1 N 130.2 0.2 1 179 . 17 HIS H H 7.79 0.005 1 180 . 17 HIS HA H 5.6 0.005 1 181 . 17 HIS HB2 H 3.02 0.005 2 182 . 17 HIS HB3 H 2.66 0.005 2 183 . 17 HIS HD2 H 6.92 0.005 1 184 . 17 HIS HE1 H 7.74 0.005 1 185 . 17 HIS C C 173 0.2 1 186 . 17 HIS CA C 55.6 0.2 1 187 . 17 HIS CB C 32.7 0.2 1 188 . 17 HIS CD2 C 118.9 0.2 1 189 . 17 HIS CE1 C 134.8 0.2 1 190 . 17 HIS N N 126.1 0.2 1 191 . 18 SER H H 7.9 0.005 1 192 . 18 SER HA H 4.05 0.005 1 193 . 18 SER HB2 H 2.98 0.005 1 194 . 18 SER HB3 H 2.98 0.005 1 195 . 18 SER C C 173.5 0.2 1 196 . 18 SER CA C 56.9 0.2 1 197 . 18 SER CB C 67.6 0.2 1 198 . 18 SER N N 117.1 0.2 1 199 . 19 THR H H 8.35 0.005 1 200 . 19 THR HA H 4.8 0.005 1 201 . 19 THR HB H 4.78 0.005 1 202 . 19 THR HG2 H 1.2 0.005 1 203 . 19 THR C C 173.8 0.2 1 204 . 19 THR CA C 60.7 0.2 1 205 . 19 THR CB C 69.6 0.2 1 206 . 19 THR CG2 C 21.45 0.2 1 207 . 19 THR N N 113.5 0.2 1 208 . 20 ASN H H 8.91 0.005 1 209 . 20 ASN HA H 4.76 0.005 1 210 . 20 ASN HB2 H 2.88 0.005 2 211 . 20 ASN HB3 H 2.8 0.005 2 212 . 20 ASN HD21 H 7.80 0.005 2 213 . 20 ASN HD22 H 7.24 0.005 2 214 . 20 ASN C C 175.4 0.2 1 215 . 20 ASN CA C 52.8 0.2 1 216 . 20 ASN CB C 39 0.2 1 217 . 20 ASN N N 124 0.2 1 218 . 20 ASN ND2 N 113.5 0.2 1 219 . 21 ALA H H 9.24 0.005 1 220 . 21 ALA HA H 3.85 0.005 1 221 . 21 ALA HB H 1.55 0.005 1 222 . 21 ALA C C 178.6 0.2 1 223 . 21 ALA CA C 56.1 0.2 1 224 . 21 ALA CB C 17.8 0.2 1 225 . 21 ALA N N 130 0.2 1 226 . 22 GLU H H 8.3 0.005 1 227 . 22 GLU HA H 4.2 0.005 1 228 . 22 GLU HB2 H 2.25 0.005 2 229 . 22 GLU HB3 H 2.12 0.005 2 230 . 22 GLU C C 179.5 0.2 1 231 . 22 GLU CA C 60.3 0.2 1 232 . 22 GLU CB C 29 0.2 1 233 . 22 GLU N N 117.6 0.2 1 234 . 23 GLU H H 7.69 0.005 1 235 . 23 GLU HA H 4.22 0.005 1 236 . 23 GLU HB2 H 2.42 0.005 1 237 . 23 GLU HB3 H 2.42 0.005 1 238 . 23 GLU C C 179.5 0.2 1 239 . 23 GLU CA C 59.4 0.2 1 240 . 23 GLU CB C 30.1 0.2 1 241 . 23 GLU N N 120 0.2 1 242 . 24 ILE H H 8.5 0.005 1 243 . 24 ILE HA H 3.33 0.005 1 244 . 24 ILE HB H 1.5 0.005 1 245 . 24 ILE HG12 H 1.72 0.005 2 246 . 24 ILE HG13 H 0.78 0.005 2 247 . 24 ILE HG2 H -0.09 0.005 1 248 . 24 ILE HD1 H 0.25 0.005 1 249 . 24 ILE C C 177.3 0.2 1 250 . 24 ILE CA C 66.1 0.2 1 251 . 24 ILE CB C 39 0.2 1 252 . 24 ILE CG2 C 16 0.2 1 253 . 24 ILE CD1 C 13 0.2 1 254 . 24 ILE N N 120.1 0.2 1 255 . 25 GLN H H 8.35 0.005 1 256 . 25 GLN HA H 3.92 0.005 1 257 . 25 GLN HB2 H 2.37 0.005 2 258 . 25 GLN HB3 H 2.79 0.005 2 259 . 25 GLN HG2 H 1.79 0.005 4 260 . 25 GLN HG3 H 1.71 0.005 4 261 . 25 GLN C C 178.5 0.2 1 262 . 25 GLN CA C 60.1 0.2 1 263 . 25 GLN CB C 29.6 0.2 1 264 . 25 GLN N N 117.5 0.2 1 265 . 26 GLN H H 8.04 0.005 1 266 . 26 GLN HA H 4.09 0.005 1 267 . 26 GLN HB2 H 2.23 0.005 2 268 . 26 GLN HB3 H 2.41 0.005 2 269 . 26 GLN HG2 H 2.63 0.005 1 270 . 26 GLN HG3 H 2.63 0.005 1 271 . 26 GLN HE21 H 7.51 0.005 2 272 . 26 GLN HE22 H 6.85 0.005 2 273 . 26 GLN C C 179.5 0.2 1 274 . 26 GLN CA C 59.3 0.2 1 275 . 26 GLN N N 118.9 0.2 1 276 . 26 GLN NE2 N 111.5 0.2 1 277 . 27 GLN H H 8.05 0.005 1 278 . 27 GLN HA H 3.83 0.005 1 279 . 27 GLN HB2 H 2.39 0.005 2 280 . 27 GLN HB3 H 2.19 0.005 2 281 . 27 GLN HG2 H 2.00 0.005 2 282 . 27 GLN HG3 H 1.17 0.005 2 283 . 27 GLN HE21 H 6.22 0.005 2 284 . 27 GLN HE22 H 6.02 0.005 2 285 . 27 GLN C C 179.2 0.2 1 286 . 27 GLN CA C 58 0.2 1 287 . 27 GLN N N 118.2 0.2 1 288 . 27 GLN NE2 N 109.6 0.2 1 289 . 28 LEU H H 8.09 0.005 1 290 . 28 LEU HA H 3.9 0.005 1 291 . 28 LEU HB2 H 1.73 0.005 2 292 . 28 LEU HB3 H 1.48 0.005 2 293 . 28 LEU HG H 0.85 0.005 9 294 . 28 LEU HD1 H 0.82 0.005 1 295 . 28 LEU HD2 H 0.57 0.005 1 296 . 28 LEU C C 180 0.2 1 297 . 28 LEU CA C 57.5 0.2 1 298 . 28 LEU CB C 41.4 0.2 1 299 . 28 LEU CD1 C 21.4 0.2 1 300 . 28 LEU CD2 C 26.9 0.2 1 301 . 28 LEU N N 116.8 0.2 1 302 . 29 ASN H H 8.95 0.005 1 303 . 29 ASN HA H 3.9 0.005 1 304 . 29 ASN HB2 H 3.02 0.005 2 305 . 29 ASN HB3 H 2.79 0.005 2 306 . 29 ASN HD21 H 7.76 0.005 2 307 . 29 ASN HD22 H 7.39 0.005 2 308 . 29 ASN C C 178.9 0.2 1 309 . 29 ASN CA C 56.6 0.2 1 310 . 29 ASN CB C 39 0.2 1 311 . 29 ASN N N 120.5 0.2 1 312 . 29 ASN ND2 N 112.5 0.2 1 313 . 30 ALA H H 7.41 0.005 1 314 . 30 ALA HA H 4.17 0.005 1 315 . 30 ALA HB H 1.5 0.005 1 316 . 30 ALA C C 178.2 0.2 1 317 . 30 ALA CA C 54.5 0.2 1 318 . 30 ALA CB C 17.9 0.2 1 319 . 30 ALA N N 120.9 0.2 1 320 . 31 LYS H H 7.2 0.005 1 321 . 31 LYS HA H 4.45 0.005 1 322 . 31 LYS HB2 H 1.95 0.005 2 323 . 31 LYS HB3 H 1.44 0.005 2 324 . 31 LYS HD2 H 0.9 0.005 4 325 . 31 LYS HE2 H 3 0.005 2 326 . 31 LYS HE3 H 2.95 0.005 2 327 . 31 LYS C C 176 0.2 1 328 . 31 LYS CA C 52.6 0.2 1 329 . 31 LYS CB C 32 0.2 1 330 . 31 LYS N N 113.9 0.2 1 331 . 32 GLY H H 7.80 0.005 1 332 . 32 GLY HA2 H 4.06 0.005 2 333 . 32 GLY HA3 H 3.78 0.005 2 334 . 32 GLY C C 173.8 0.2 1 335 . 32 GLY CA C 45.4 0.2 1 336 . 32 GLY N N 106.8 0.2 1 337 . 33 VAL H H 7.8 0.005 1 338 . 33 VAL HA H 3.95 0.005 1 339 . 33 VAL HB H 1.79 0.005 1 340 . 33 VAL HG1 H 0.81 0.005 1 341 . 33 VAL HG2 H 0.55 0.005 1 342 . 33 VAL C C 173.6 0.2 1 343 . 33 VAL CA C 61.2 0.2 1 344 . 33 VAL CB C 32 0.2 1 345 . 33 VAL CG1 C 20 0.2 1 346 . 33 VAL CG2 C 20 0.2 1 347 . 33 VAL N N 122.2 0.2 1 348 . 34 ARG H H 7.62 0.005 1 349 . 34 ARG HA H 4.16 0.005 1 350 . 34 ARG HB2 H 1.82 0.005 2 351 . 34 ARG HB3 H 1.6 0.005 2 352 . 34 ARG HG2 H 1.2 0.005 2 353 . 34 ARG HD2 H 3.06 0.005 2 354 . 34 ARG HD3 H 2.88 0.005 2 355 . 34 ARG C C 172.9 0.2 1 356 . 34 ARG CA C 56.3 0.2 1 357 . 34 ARG CB C 32 0.2 1 358 . 34 ARG CG C 27.8 0.2 1 359 . 34 ARG CD C 43.2 0.2 1 360 . 34 ARG N N 129 0.2 1 361 . 35 PHE H H 7.94 0.005 1 362 . 35 PHE HA H 5.64 0.005 1 363 . 35 PHE HB2 H 2.81 0.005 2 364 . 35 PHE HB3 H 2.77 0.005 2 365 . 35 PHE HD1 H 6.85 0.005 1 366 . 35 PHE HD2 H 6.85 0.005 1 367 . 35 PHE HE1 H 7.14 0.005 1 368 . 35 PHE HE2 H 7.14 0.005 1 369 . 35 PHE HZ H 6.96 0.005 9 370 . 35 PHE C C 174.5 0.2 1 371 . 35 PHE CA C 56.6 0.2 1 372 . 35 PHE CB C 43.9 0.2 1 373 . 35 PHE CD1 C 128.8 0.2 1 374 . 35 PHE CD2 C 128.8 0.2 1 375 . 35 PHE CE1 C 127.8 0.2 1 376 . 35 PHE CE2 C 127.8 0.2 1 377 . 35 PHE N N 127.2 0.2 1 378 . 36 GLU H H 8.18 0.005 1 379 . 36 GLU HA H 4.43 0.005 1 380 . 36 GLU HB2 H 2.28 0.005 2 381 . 36 GLU HB3 H 1.89 0.005 2 382 . 36 GLU HG2 H 2.1 0.005 2 383 . 36 GLU HG3 H 1.9 0.005 2 384 . 36 GLU C C 172.2 0.2 1 385 . 36 GLU CA C 54.2 0.2 1 386 . 36 GLU CB C 33.4 0.2 1 387 . 36 GLU CG C 35.8 0.2 1 388 . 36 GLU N N 123.5 0.2 1 389 . 37 ARG H H 8.33 0.005 1 390 . 37 ARG HA H 5.72 0.005 1 391 . 37 ARG HB2 H 1.85 0.005 2 392 . 37 ARG HB3 H 1.77 0.005 2 393 . 37 ARG HG2 H 1.85 0.005 2 394 . 37 ARG HG3 H 1.73 0.005 2 395 . 37 ARG HD2 H 3.13 0.005 2 396 . 37 ARG HD3 H 2.98 0.005 2 397 . 37 ARG C C 177.3 0.2 1 398 . 37 ARG CA C 54.7 0.2 1 399 . 37 ARG CB C 33.4 0.2 1 400 . 37 ARG CG C 28.5 0.2 1 401 . 37 ARG CD C 43.2 0.2 1 402 . 37 ARG N N 117.6 0.2 1 403 . 38 TRP H H 8.46 0.005 1 404 . 38 TRP HA H 5.43 0.005 1 405 . 38 TRP HB2 H 3.21 0.005 2 406 . 38 TRP HB3 H 2.64 0.005 2 407 . 38 TRP HD1 H 6.93 0.005 1 408 . 38 TRP HE1 H 10.13 0.005 1 409 . 38 TRP HE3 H 5.34 0.005 1 410 . 38 TRP HZ2 H 6.80 0.005 1 411 . 38 TRP HZ3 H 5.88 0.005 1 412 . 38 TRP HH2 H 6.3 0.005 1 413 . 38 TRP C C 176.4 0.2 1 414 . 38 TRP CA C 52.6 0.2 1 415 . 38 TRP CB C 34.1 0.2 1 416 . 38 TRP CD1 C 120.1 0.2 1 417 . 38 TRP NE1 N 127.5 0.2 1 418 . 38 TRP CE3 C 118.3 0.2 1 419 . 38 TRP CZ2 C 111.4 0.2 1 420 . 38 TRP CH2 C 118.8 0.2 1 421 . 38 TRP CZ3 C 116.8 0.2 1 422 . 38 TRP N N 120 0.2 1 423 . 39 GLN H H 8.75 0.005 1 424 . 39 GLN HA H 4.94 0.005 1 425 . 39 GLN HB2 H 2.45 0.005 1 426 . 39 GLN HB3 H 2.45 0.005 1 427 . 39 GLN HG2 H 2.10 0.005 2 428 . 39 GLN HG3 H 1.99 0.005 2 429 . 39 GLN HE21 H 6.84 0.005 9 430 . 39 GLN HE22 H 7.52 0.005 9 431 . 39 GLN C C 174.6 0.2 1 432 . 39 GLN CA C 54.5 0.2 1 433 . 39 GLN CB C 33.4 0.2 1 434 . 39 GLN CG C 31.5 0.2 1 435 . 39 GLN N N 120 0.2 1 436 . 39 GLN NE2 N 112.8 0.2 9 437 . 40 ALA H H 8.74 0.005 1 438 . 40 ALA HA H 3.72 0.005 1 439 . 40 ALA HB H 1.36 0.005 1 440 . 40 ALA C C 178.5 0.2 1 441 . 40 ALA CA C 51.5 0.2 1 442 . 40 ALA CB C 20.5 0.2 1 443 . 40 ALA N N 127.5 0.2 1 444 . 41 ASP H H 8.81 0.005 1 445 . 41 ASP HA H 4.43 0.005 1 446 . 41 ASP HB2 H 2.79 0.005 2 447 . 41 ASP HB3 H 2.12 0.005 2 448 . 41 ASP C C 175.7 0.2 1 449 . 41 ASP CA C 53.5 0.2 1 450 . 41 ASP CB C 41.1 0.2 1 451 . 41 ASP N N 120.9 0.2 1 452 . 42 ARG H H 7.21 0.005 1 453 . 42 ARG HA H 4.53 0.005 1 454 . 42 ARG HB2 H 1.73 0.005 2 455 . 42 ARG HB3 H 1.87 0.005 2 456 . 42 ARG HG2 H 1.67 0.005 2 457 . 42 ARG HG3 H 1.54 0.005 2 458 . 42 ARG HD2 H 3.02 0.005 2 459 . 42 ARG C C 173.9 0.2 1 460 . 42 ARG CA C 53.8 0.2 1 461 . 42 ARG CB C 32 0.2 1 462 . 42 ARG CG C 26.5 0.2 1 463 . 42 ARG N N 113.4 0.2 1 464 . 43 ASP H H 8.39 0.005 1 465 . 43 ASP HA H 4.54 0.005 1 466 . 43 ASP HB2 H 2.65 0.005 2 467 . 43 ASP HB3 H 2.57 0.005 2 468 . 43 ASP C C 176.7 0.2 1 469 . 43 ASP CA C 54.2 0.2 1 470 . 43 ASP CB C 41.1 0.2 1 471 . 43 ASP N N 119.1 0.2 1 472 . 44 LEU H H 8.57 0.005 1 473 . 44 LEU HA H 4.09 0.005 1 474 . 44 LEU HB2 H 1.89 0.005 2 475 . 44 LEU HB3 H 1.48 0.005 2 476 . 44 LEU HG H 1.75 0.005 1 477 . 44 LEU HD1 H 1.12 0.005 1 478 . 44 LEU HD2 H 0.87 0.005 1 479 . 44 LEU C C 177.9 0.2 1 480 . 44 LEU CA C 56.1 0.2 1 481 . 44 LEU CB C 43.2 0.2 1 482 . 44 LEU CG C 28 0.2 1 483 . 44 LEU CD1 C 26 0.2 1 484 . 44 LEU CD2 C 24.9 0.2 1 485 . 44 LEU N N 126.2 0.2 1 486 . 45 GLY H H 8.11 0.005 1 487 . 45 GLY HA2 H 3.96 0.005 2 488 . 45 GLY HA3 H 3.81 0.005 2 489 . 45 GLY C C 172.7 0.2 1 490 . 45 GLY CA C 44.5 0.2 1 491 . 45 GLY N N 105.9 0.2 1 492 . 46 ALA H H 8.22 0.005 1 493 . 46 ALA HA H 4.25 0.005 1 494 . 46 ALA HB H 1.36 0.005 1 495 . 46 ALA C C 178.1 0.2 1 496 . 46 ALA CA C 52.8 0.2 1 497 . 46 ALA CB C 19.1 0.2 1 498 . 46 ALA N N 121.1 0.2 1 499 . 47 ALA H H 8.76 0.005 1 500 . 47 ALA HA H 4.5 0.005 1 501 . 47 ALA HB H 1.22 0.005 1 502 . 47 ALA CA C 50.7 0.2 1 503 . 47 ALA CB C 18.5 0.2 1 504 . 47 ALA N N 122.1 0.2 1 505 . 48 PRO HA H 4.62 0.005 1 506 . 48 PRO HB2 H 2.36 0.005 2 507 . 48 PRO HB3 H 1.91 0.005 2 508 . 48 PRO HG2 H 1.87 0.005 2 509 . 48 PRO HD2 H 3.51 0.005 2 510 . 48 PRO HD3 H 3.42 0.005 2 511 . 48 PRO C C 177.9 0.2 1 512 . 48 PRO CA C 62.6 0.2 1 513 . 48 PRO CB C 32 0.2 1 514 . 48 PRO CG C 27.1 0.2 1 515 . 48 PRO CD C 49.6 0.2 1 516 . 49 THR H H 8.29 0.005 1 517 . 49 THR HA H 4.44 0.005 1 518 . 49 THR HB H 4.82 0.005 1 519 . 49 THR HG2 H 1.42 0.005 1 520 . 49 THR C C 175.5 0.2 1 521 . 49 THR CA C 60.1 0.2 1 522 . 49 THR CB C 71.4 0.2 1 523 . 49 THR CG2 C 22.4 0.2 1 524 . 49 THR N N 111.6 0.2 1 525 . 50 ALA H H 8.97 0.005 1 526 . 50 ALA HA H 3.95 0.005 1 527 . 50 ALA HB H 1.51 0.005 1 528 . 50 ALA C C 179.1 0.2 1 529 . 50 ALA CA C 55.9 0.2 1 530 . 50 ALA CB C 17.9 0.2 1 531 . 50 ALA N N 123.9 0.2 1 532 . 51 GLU H H 8.65 0.005 1 533 . 51 GLU HA H 4.01 0.005 1 534 . 51 GLU HB2 H 2.1 0.005 2 535 . 51 GLU HB3 H 2.03 0.005 2 536 . 51 GLU HG2 H 2.35 0.005 2 537 . 51 GLU HG3 H 1.5 0.005 2 538 . 51 GLU C C 179.6 0.2 1 539 . 51 GLU CA C 60.3 0.2 1 540 . 51 GLU CB C 29.1 0.2 1 541 . 51 GLU N N 114.5 0.2 1 542 . 52 THR H H 7.77 0.005 1 543 . 52 THR HA H 3.98 0.005 1 544 . 52 THR HB H 4.37 0.005 1 545 . 52 THR HG2 H 1.3 0.005 1 546 . 52 THR C C 175.7 0.2 1 547 . 52 THR CA C 66.1 0.2 1 548 . 52 THR CB C 67.8 0.2 1 549 . 52 THR CG2 C 22.8 0.2 1 550 . 52 THR N N 118.6 0.2 1 551 . 53 VAL H H 8.17 0.005 1 552 . 53 VAL HA H 3.62 0.005 1 553 . 53 VAL HB H 2.42 0.005 1 554 . 53 VAL HG1 H 1.07 0.005 2 555 . 53 VAL C C 177 0.2 1 556 . 53 VAL CA C 67.5 0.2 1 557 . 53 VAL CB C 31.3 0.2 1 558 . 53 VAL CG1 C 23.5 0.2 1 559 . 53 VAL N N 122 0.2 1 560 . 54 ILE H H 8.11 0.005 1 561 . 54 ILE HA H 3.5 0.005 1 562 . 54 ILE HB H 1.95 0.005 1 563 . 54 ILE HG12 H 1.32 0.005 2 564 . 54 ILE HG13 H 1.74 0.005 2 565 . 54 ILE HG2 H 0.98 0.005 1 566 . 54 ILE HD1 H 0.87 0.005 1 567 . 54 ILE C C 177.9 0.2 1 568 . 54 ILE CA C 64 0.2 1 569 . 54 ILE CB C 36.9 0.2 1 570 . 54 ILE CG2 C 18.3 0.2 1 571 . 54 ILE CG1 C 25.8 0.2 1 572 . 54 ILE CD1 C 12.1 0.2 1 573 . 54 ILE N N 116.3 0.2 1 574 . 55 ALA H H 7.83 0.005 1 575 . 55 ALA HA H 4.18 0.005 1 576 . 55 ALA HB H 1.49 0.005 1 577 . 55 ALA C C 180.5 0.2 1 578 . 55 ALA CA C 55.2 0.2 1 579 . 55 ALA CB C 17.5 0.2 9 580 . 55 ALA N N 119.2 0.2 1 581 . 56 ALA H H 8.04 0.005 1 582 . 56 ALA HA H 4.42 0.005 1 583 . 56 ALA HB H 1.34 0.005 1 584 . 56 ALA C C 177.3 0.2 1 585 . 56 ALA CA C 53.1 0.2 1 586 . 56 ALA CB C 20.4 0.2 1 587 . 56 ALA N N 118.4 0.2 1 588 . 57 TYR H H 7.33 0.005 1 589 . 57 TYR HA H 4.42 0.005 1 590 . 57 TYR HB2 H 3.01 0.005 2 591 . 57 TYR HB3 H 2.19 0.005 2 592 . 57 TYR HD1 H 7.19 0.005 3 593 . 57 TYR HE1 H 6.65 0.005 3 594 . 57 TYR C C 175.9 0.2 1 595 . 57 TYR CA C 57.9 0.2 1 596 . 57 TYR CB C 39 0.2 1 597 . 57 TYR CD1 C 128.8 0.2 3 598 . 57 TYR CE1 C 115.8 0.2 3 599 . 57 TYR N N 111.1 0.2 1 600 . 58 GLN H H 7.78 0.005 1 601 . 58 GLN HA H 3.34 0.005 1 602 . 58 GLN HB2 H 2.5 0.005 2 603 . 58 GLN HB3 H 1.92 0.005 2 604 . 58 GLN HG2 H 2.26 0.005 2 605 . 58 GLN HG3 H 2.22 0.005 2 606 . 58 GLN HE21 H 7.89 0.005 2 607 . 58 GLN HE22 H 5.18 0.005 2 608 . 58 GLN C C 176.3 0.2 1 609 . 58 GLN CA C 58.6 0.2 1 610 . 58 GLN CB C 29.2 0.2 1 611 . 58 GLN N N 126 0.2 1 612 . 58 GLN NE2 N 113.0 0.2 1 613 . 59 HIS H H 8.43 0.005 1 614 . 59 HIS HA H 4.13 0.005 1 615 . 59 HIS HB2 H 2.94 0.005 2 616 . 59 HIS C C 176 0.2 1 617 . 59 HIS CA C 58.2 0.2 1 618 . 59 HIS CB C 31 0.2 1 619 . 59 HIS HD2 H 7.03 0.005 1 620 . 59 HIS HD1 H 8.03 0.005 1 621 . 59 HIS HE1 H 8.08 0.005 1 622 . 59 HIS CD2 C 116.3 0.2 1 623 . 59 HIS CE1 C 136.5 0.2 1 624 . 59 HIS N N 114.9 0.2 1 625 . 60 ALA H H 5.79 0.005 1 626 . 60 ALA HA H 3.34 0.005 1 627 . 60 ALA HB H -0.71 0.005 1 628 . 60 ALA C C 179.8 0.2 1 629 . 60 ALA CA C 52.8 0.2 1 630 . 60 ALA CB C 15.2 0.2 1 631 . 60 ALA N N 125.3 0.2 1 632 . 61 ILE H H 7.5 0.005 1 633 . 61 ILE HA H 2.91 0.005 1 634 . 61 ILE HB H 1.06 0.005 1 635 . 61 ILE HG12 H 1.34 0.005 2 636 . 61 ILE HG13 H 0.36 0.005 2 637 . 61 ILE HG2 H 0.27 0.005 1 638 . 61 ILE HD1 H -0.52 0.005 1 639 . 61 ILE C C 177.3 0.2 1 640 . 61 ILE CA C 65.7 0.2 1 641 . 61 ILE CB C 38.3 0.2 1 642 . 61 ILE CG1 C 29.2 0.2 1 643 . 61 ILE CG2 C 13 0.2 1 644 . 61 ILE CD1 C 15.8 0.2 1 645 . 61 ILE N N 121.8 0.2 1 646 . 62 ASP H H 8.63 0.005 1 647 . 62 ASP HA H 4.03 0.005 1 648 . 62 ASP HB2 H 2.52 0.005 2 649 . 62 ASP HB3 H 2.42 0.005 2 650 . 62 ASP C C 179.5 0.2 1 651 . 62 ASP CA C 57 0.2 1 652 . 62 ASP CB C 40 0.2 1 653 . 62 ASP N N 117 0.2 1 654 . 63 LYS H H 6.81 0.005 1 655 . 63 LYS HA H 3.99 0.005 1 656 . 63 LYS HB2 H 1.81 0.005 2 657 . 63 LYS HB3 H 1.73 0.005 2 658 . 63 LYS HG2 H 1.48 0.005 4 659 . 63 LYS HG3 H 1.32 0.005 4 660 . 63 LYS HE2 H 2.95 0.005 2 661 . 63 LYS C C 178.5 0.2 1 662 . 63 LYS CA C 59.3 0.2 1 663 . 63 LYS CB C 32.7 0.2 1 664 . 63 LYS CG C 25 0.2 4 665 . 63 LYS CE C 42 0.2 1 666 . 63 LYS N N 120 0.2 1 667 . 64 LEU H H 7.52 0.005 1 668 . 64 LEU HA H 4.26 0.005 1 669 . 64 LEU HB2 H 2.03 0.005 2 670 . 64 LEU HB3 H 1.79 0.005 2 671 . 64 LEU HG H 1.74 0.005 1 672 . 64 LEU HD1 H 1.05 0.005 2 673 . 64 LEU HD2 H 0.80 0.005 2 674 . 64 LEU C C 179.5 0.2 1 675 . 64 LEU CA C 58 0.2 1 676 . 64 LEU CB C 41.8 0.2 1 677 . 64 LEU CG C 23.0 0.2 1 678 . 64 LEU CD1 C 21.0 0.2 2 679 . 64 LEU CD2 C 20.7 0.2 9 680 . 64 LEU N N 121.9 0.2 1 681 . 65 VAL H H 9.11 0.005 1 682 . 65 VAL HA H 3.53 0.005 1 683 . 65 VAL HB H 2.27 0.005 1 684 . 65 VAL HG1 H 1.05 0.005 1 685 . 65 VAL HG2 H 1.04 0.005 1 686 . 65 VAL C C 179.1 0.2 1 687 . 65 VAL CA C 66.8 0.2 1 688 . 65 VAL CB C 31.4 0.2 1 689 . 65 VAL CG1 C 21 0.2 1 690 . 65 VAL CG2 C 22.7 0.2 1 691 . 65 VAL N N 119.5 0.2 1 692 . 66 ALA H H 7.97 0.005 1 693 . 66 ALA HA H 4.15 0.005 1 694 . 66 ALA HB H 1.48 0.005 1 695 . 66 ALA C C 179.2 0.2 1 696 . 66 ALA CA C 54.7 0.2 1 697 . 66 ALA CB C 17.9 0.2 1 698 . 66 ALA N N 123.4 0.2 1 699 . 67 GLU H H 7.32 0.005 1 700 . 67 GLU HA H 4.16 0.005 1 701 . 67 GLU HB2 H 2.47 0.005 2 702 . 67 GLU HB3 H 2.09 0.005 2 703 . 67 GLU C C 178.2 0.2 1 704 . 67 GLU CA C 58.4 0.2 1 705 . 67 GLU CB C 30.8 0.2 1 706 . 67 GLU N N 115.6 0.2 1 707 . 68 LYS H H 8.25 0.005 1 708 . 68 LYS HA H 4.29 0.005 1 709 . 68 LYS HB2 H 1.2 0.005 2 710 . 68 LYS HB3 H 0.97 0.005 2 711 . 68 LYS HG2 H 1.54 0.005 9 712 . 68 LYS HE2 H 2.97 0.005 2 713 . 68 LYS HE3 H 2.88 0.005 2 714 . 68 LYS C C 178.6 0.2 1 715 . 68 LYS CA C 54.2 0.2 1 716 . 68 LYS CB C 34 0.2 1 717 . 68 LYS CE C 41.1 0.2 1 718 . 68 LYS N N 114.7 0.2 1 719 . 69 GLY H H 8.72 0.005 1 720 . 69 GLY HA2 H 3.92 0.005 1 721 . 69 GLY HA3 H 3.78 0.005 2 722 . 69 GLY C C 174.2 0.2 1 723 . 69 GLY CA C 46.1 0.2 1 724 . 69 GLY N N 108 0.2 1 725 . 70 TYR H H 5.94 0.005 1 726 . 70 TYR HA H 5.16 0.005 1 727 . 70 TYR HB2 H 3.17 0.005 2 728 . 70 TYR HB3 H 2.37 0.005 2 729 . 70 TYR HD1 H 6.92 0.005 3 730 . 70 TYR HE1 H 6.70 0.005 3 731 . 70 TYR C C 176 0.2 9 732 . 70 TYR CA C 57.3 0.2 1 733 . 70 TYR CB C 39.7 0.2 1 734 . 70 TYR CD1 C 129.8 0.2 3 735 . 70 TYR CE1 C 115.8 0.2 3 736 . 70 TYR N N 116.2 0.2 1 737 . 71 GLN H H 8.34 0.005 1 738 . 71 GLN HA H 4.25 0.005 1 739 . 71 GLN HB2 H 2.2 0.005 2 740 . 71 GLN C C 176.9 0.2 1 741 . 71 GLN CA C 57.7 0.2 1 742 . 71 GLN CB C 32 0.2 1 743 . 71 GLN N N 117 0.2 1 744 . 72 SER H H 8.56 0.005 1 745 . 72 SER HA H 3.92 0.005 1 746 . 72 SER HB2 H 2.72 0.005 2 747 . 72 SER HB3 H 2.03 0.005 2 748 . 72 SER C C 171 0.2 1 749 . 72 SER CA C 57.3 0.2 1 750 . 72 SER CB C 66.4 0.2 1 751 . 72 SER N N 113.6 0.2 1 752 . 73 TRP H H 7.13 0.005 1 753 . 73 TRP HA H 5.83 0.005 1 754 . 73 TRP HB2 H 3.66 0.005 2 755 . 73 TRP HB3 H 2.76 0.005 2 756 . 73 TRP HD1 H 6.78 0.005 1 757 . 73 TRP HE1 H 10.22 0.005 1 758 . 73 TRP HE3 H 7.09 0.005 1 759 . 73 TRP HZ2 H 7.46 0.005 1 760 . 73 TRP HZ3 H 6.82 0.005 1 761 . 73 TRP HH2 H 7.13 0.005 1 762 . 73 TRP C C 174.5 0.2 1 763 . 73 TRP CA C 54.7 0.2 1 764 . 73 TRP CB C 30.8 0.2 1 765 . 73 TRP CD1 C 122.9 0.2 1 766 . 73 TRP NE1 N 128.1 0.2 1 767 . 73 TRP CE3 C 117.8 0.2 1 768 . 73 TRP CZ2 C 110.6 0.2 1 769 . 73 TRP CZ3 C 120.3 0.2 1 770 . 73 TRP CH2 C 121.7 0.2 1 771 . 73 TRP N N 116.2 0.2 1 772 . 74 ASP H H 9.55 0.005 1 773 . 74 ASP HA H 4.6 0.005 1 774 . 74 ASP HB2 H 3.01 0.005 2 775 . 74 ASP C C 173.2 0.2 1 776 . 74 ASP CA C 52.8 0.2 1 777 . 74 ASP CB C 41.5 0.2 1 778 . 74 ASP N N 120.8 0.2 1 779 . 75 VAL H H 8.03 0.005 1 780 . 75 VAL HA H 5.05 0.005 1 781 . 75 VAL HB H 1.91 0.005 1 782 . 75 VAL HG2 H 1.03 0.005 2 783 . 75 VAL HG1 H 0.8 0.005 2 784 . 75 VAL C C 176.4 0.2 1 785 . 75 VAL CA C 61.1 0.2 1 786 . 75 VAL CB C 34.1 0.2 1 787 . 75 VAL CG2 C 22.8 0.2 2 788 . 75 VAL CG1 C 21.4 0.2 2 789 . 75 VAL N N 116.2 0.2 1 790 . 76 ILE H H 9.24 0.005 1 791 . 76 ILE HA H 4.68 0.005 1 792 . 76 ILE HB H 1.6 0.005 1 793 . 76 ILE HG12 H 1.38 0.005 2 794 . 76 ILE HG13 H 1.60 0.005 2 795 . 76 ILE HG2 H 0.6 0.005 1 796 . 76 ILE HD1 H 0.79 0.005 1 797 . 76 ILE C C 173.9 0.2 1 798 . 76 ILE CA C 58.9 0.2 1 799 . 76 ILE CB C 41.8 0.2 1 800 . 76 ILE CG2 C 17.2 0.2 1 801 . 76 ILE CD1 C 14.1 0.2 1 802 . 76 ILE N N 123.1 0.2 1 803 . 77 SER H H 8.17 0.005 1 804 . 77 SER HA H 4.95 0.005 1 805 . 77 SER HB2 H 3.6 0.005 2 806 . 77 SER C C 172.6 0.2 1 807 . 77 SER CA C 56.8 0.2 1 808 . 77 SER CB C 66 0.2 1 809 . 77 SER N N 116 0.2 1 810 . 78 LEU H H 7.94 0.005 1 811 . 78 LEU HA H 4.37 0.005 1 812 . 78 LEU HB2 H 1.18 0.005 2 813 . 78 LEU HB3 H 0.96 0.005 2 814 . 78 LEU HG H 0.93 0.005 9 815 . 78 LEU HD1 H 0.83 0.005 2 816 . 78 LEU C C 174.6 0.2 1 817 . 78 LEU CA C 54.2 0.2 1 818 . 78 LEU CB C 45.3 0.2 1 819 . 78 LEU CD1 C 25.5 0.2 2 820 . 78 LEU N N 126.9 0.2 1 821 . 79 ARG H H 8.15 0.005 1 822 . 79 ARG HA H 5.06 0.005 1 823 . 79 ARG HB2 H 2.05 0.005 2 824 . 79 ARG HB3 H 1.8 0.005 2 825 . 79 ARG HG2 H 1.64 0.005 2 826 . 79 ARG HG3 H 1.58 0.005 2 827 . 79 ARG HD2 H 3.22 0.005 2 828 . 79 ARG HD3 H 3.16 0.005 2 829 . 79 ARG C C 178.2 0.2 1 830 . 79 ARG CA C 53.8 0.2 1 831 . 79 ARG CB C 33.8 0.2 1 832 . 79 ARG CG C 27.3 0.2 1 833 . 79 ARG CD C 43.2 0.2 1 834 . 79 ARG N N 121.3 0.2 1 835 . 80 ALA H H 8.02 0.005 1 836 . 80 ALA HA H 3.91 0.005 1 837 . 80 ALA HB H 1.44 0.005 1 838 . 80 ALA C C 176.7 0.2 1 839 . 80 ALA CA C 54.7 0.2 1 840 . 80 ALA CB C 19 0.2 1 841 . 80 ALA N N 121.2 0.2 1 842 . 81 ASP H H 8.11 0.005 1 843 . 81 ASP HA H 4.56 0.005 1 844 . 81 ASP HB2 H 2.95 0.005 2 845 . 81 ASP HB3 H 2.56 0.005 2 846 . 81 ASP C C 176.3 0.2 1 847 . 81 ASP CA C 52.4 0.2 1 848 . 81 ASP CB C 39.7 0.2 1 849 . 81 ASP N N 114 0.2 1 850 . 82 ASN H H 7.78 0.005 1 851 . 82 ASN HA H 4.75 0.005 1 852 . 82 ASN HB2 H 3.12 0.005 2 853 . 82 ASN HB3 H 2.71 0.005 2 854 . 82 ASN HD21 H 7.07 0.005 2 855 . 82 ASN HD22 H 8.08 0.005 2 856 . 82 ASN CA C 52.4 0.2 1 857 . 82 ASN CB C 39.7 0.2 1 858 . 82 ASN N N 122.2 0.2 1 859 . 82 ASN ND2 N 114.7 0.2 1 860 . 83 PRO HA H 4.55 0.005 1 861 . 83 PRO HB2 H 2.44 0.005 2 862 . 83 PRO HB3 H 2.06 0.005 2 863 . 83 PRO HG2 H 2.08 0.005 2 864 . 83 PRO HG3 H 2.04 0.005 2 865 . 83 PRO HD2 H 4.1 0.005 2 866 . 83 PRO HD3 H 3.75 0.005 2 867 . 83 PRO C C 177.9 0.2 1 868 . 83 PRO CA C 64.5 0.2 1 869 . 83 PRO CB C 32 0.2 9 870 . 83 PRO CG C 27.4 0.2 1 871 . 83 PRO CD C 51.3 0.2 1 872 . 84 GLN H H 8.61 0.005 1 873 . 84 GLN HA H 4.78 0.005 1 874 . 84 GLN HB2 H 2.4 0.005 2 875 . 84 GLN HG2 H 1.9 0.005 2 876 . 84 GLN HG3 H 2.04 0.005 9 877 . 84 GLN HE21 H 6.85 0.005 2 878 . 84 GLN HE22 H 7.54 0.005 2 879 . 84 GLN C C 176.4 0.2 1 880 . 84 GLN CA C 54.9 0.2 1 881 . 84 GLN CB C 28.8 0.2 1 882 . 84 GLN N N 116.6 0.2 1 883 . 84 GLN NE2 N 111.4 0.2 1 884 . 85 LYS H H 7.72 0.005 1 885 . 85 LYS HA H 3.9 0.005 1 886 . 85 LYS HB2 H 1.9 0.005 2 887 . 85 LYS HB3 H 1.88 0.005 2 888 . 85 LYS HG2 H 2.03 0.005 9 889 . 85 LYS HG3 H 1.44 0.005 2 890 . 85 LYS HD2 H 1.79 0.005 2 891 . 85 LYS HD3 H 1.68 0.005 2 892 . 85 LYS HE2 H 3.90 0.005 2 893 . 85 LYS C C 176.8 0.2 1 894 . 85 LYS CA C 60.6 0.2 1 895 . 85 LYS CB C 31.8 0.2 1 896 . 85 LYS CG C 23.8 0.2 1 897 . 85 LYS CD C 29.4 0.2 1 898 . 85 LYS CE C 42.4 0.2 1 899 . 85 LYS N N 118.2 0.2 1 900 . 86 GLU H H 8.59 0.005 1 901 . 86 GLU HA H 4.07 0.005 1 902 . 86 GLU HB2 H 2.06 0.005 2 903 . 86 GLU HG2 H 2.36 0.005 2 904 . 86 GLU C C 178.5 0.2 1 905 . 86 GLU CA C 60.3 0.2 1 906 . 86 GLU CB C 28.8 0.2 1 907 . 86 GLU N N 121 0.2 1 908 . 87 ALA H H 7.95 0.005 1 909 . 87 ALA HA H 4.19 0.005 1 910 . 87 ALA HB H 1.48 0.005 1 911 . 87 ALA C C 181.4 0.2 1 912 . 87 ALA CA C 54.4 0.2 1 913 . 87 ALA CB C 19 0.2 1 914 . 87 ALA N N 123 0.2 1 915 . 88 LEU H H 8.4 0.005 1 916 . 88 LEU HA H 4.1 0.005 1 917 . 88 LEU HB2 H 1.78 0.005 2 918 . 88 LEU HB3 H 1.43 0.005 2 919 . 88 LEU HD1 H 0.89 0.005 2 920 . 88 LEU HD2 H 0.85 0.005 2 921 . 88 LEU C C 179 0.2 1 922 . 88 LEU CA C 57.5 0.2 1 923 . 88 LEU CB C 41.8 0.2 1 924 . 88 LEU N N 118.6 0.2 1 925 . 89 ARG H H 8.37 0.005 1 926 . 89 ARG HA H 4.17 0.005 1 927 . 89 ARG HB2 H 2.16 0.005 2 928 . 89 ARG HB3 H 1.93 0.005 2 929 . 89 ARG HD2 H 3.09 0.005 2 930 . 89 ARG HD3 H 2.84 0.005 2 931 . 89 ARG HE H 9.3 0.005 9 932 . 89 ARG C C 179.2 0.2 1 933 . 89 ARG CA C 58.9 0.2 1 934 . 89 ARG CB C 30.8 0.2 1 935 . 89 ARG CD C 43.9 0.2 1 936 . 89 ARG N N 119.2 0.2 1 937 . 90 GLU H H 7.8 0.005 1 938 . 90 GLU HA H 3.95 0.005 1 939 . 90 GLU HB2 H 2.03 0.005 2 940 . 90 GLU HB3 H 1.96 0.005 2 941 . 90 GLU HG2 H 2.38 0.005 2 942 . 90 GLU HG3 H 2.36 0.005 2 943 . 90 GLU C C 178.5 0.2 1 944 . 90 GLU CA C 58.7 0.2 1 945 . 90 GLU CB C 30 0.2 1 946 . 90 GLU N N 115 0.2 1 947 . 91 LYS H H 7.5 0.005 1 948 . 91 LYS HA H 3.88 0.005 1 949 . 91 LYS HB2 H 1.74 0.005 1 950 . 91 LYS HB3 H 1.58 0.005 1 951 . 91 LYS CA C 59.3 0.2 1 952 . 91 LYS CB C 32.7 0.2 1 953 . 91 LYS N N 117 0.2 1 954 . 94 ASN CA C 51.9 0.2 1 955 . 94 ASN CB C 40.7 0.2 1 956 . 94 ASN C C 175.5 0.2 1 957 . 94 ASN N N 128.4 0.2 1 958 . 94 ASN ND2 N 116.6 0.2 1 959 . 95 GLU C C 172.2 0.2 1 960 . 95 GLU CA C 56 0.2 1 961 . 95 GLU N N 122.5 0.2 1 962 . 97 THR C C 174.7 0.2 1 963 . 97 THR CA C 58.7 0.2 1 964 . 97 THR CB C 72.9 0.2 1 965 . 97 THR CG2 C 19.5 0.2 1 966 . 97 THR N N 117.5 0.2 1 967 . 98 HIS C C 172.1 0.2 1 968 . 98 HIS CA C 57.1 0.2 1 969 . 98 HIS N N 126.7 0.2 1 970 . 99 GLY C C 172.1 0.2 1 971 . 99 GLY CA C 44.6 0.2 1 972 . 99 GLY N N 106.1 0.2 1 973 . 99 GLY H H 8.20 0.005 1 974 . 100 GLU C C 177.2 0.2 1 975 . 100 GLU CA C 54.9 0.2 1 976 . 100 GLU N N 122 0.2 1 977 . 101 ASP CG C 178.9 0.2 1 978 . 101 ASP CA C 55.1 0.2 1 979 . 101 ASP CB C 39.7 0.2 1 980 . 101 ASP N N 124.2 0.2 1 981 . 103 VAL CA C 61.2 0.2 9 982 . 103 VAL CB C 32 0.2 9 983 . 104 ARG H H 8.84 0.005 9 984 . 104 ARG HA H 5.11 0.005 9 985 . 104 ARG CA C 57.7 0.2 9 986 . 104 ARG N N 124.7 0.2 9 987 . 105 PHE H H 8.47 0.005 1 988 . 105 PHE HA H 5.16 0.005 1 989 . 105 PHE HB2 H 2.2 0.005 2 990 . 105 PHE HB3 H 2.08 0.005 2 991 . 105 PHE HD1 H 6.02 0.005 3 992 . 105 PHE HE1 H 6.37 0.005 3 993 . 105 PHE HZ H 7.23 0.005 1 994 . 105 PHE C C 175.1 0.2 9 995 . 105 PHE CA C 55.2 0.2 1 996 . 105 PHE CB C 41.1 0.2 1 997 . 105 PHE CD1 C 128.0 0.2 3 998 . 105 PHE CE1 C 128.0 0.2 3 999 . 105 PHE N N 120.8 0.2 1 1000 . 106 PHE H H 8.22 0.005 1 1001 . 106 PHE HA H 3.79 0.005 1 1002 . 106 PHE HB2 H 2.8 0.005 2 1003 . 106 PHE HB3 H 2.1 0.005 2 1004 . 106 PHE HD1 H 7.04 0.005 3 1005 . 106 PHE HE1 H 7.19 0.005 3 1006 . 106 PHE HZ H 7.23 0.005 9 1007 . 106 PHE C C 172.9 0.2 9 1008 . 106 PHE CA C 59.7 0.2 1 1009 . 106 PHE CB C 38.5 0.2 1 1010 . 106 PHE CD1 C 128.2 0.2 3 1011 . 106 PHE N N 127.4 0.2 1 1012 . 107 VAL H H 8.22 0.005 1 1013 . 107 VAL HA H 3.59 0.005 1 1014 . 107 VAL HB H 1.7 0.005 1 1015 . 107 VAL HG1 H 1.14 0.005 1 1016 . 107 VAL HG2 H 0.97 0.005 1 1017 . 107 VAL C C 175.7 0.2 1 1018 . 107 VAL CA C 63.4 0.2 1 1019 . 107 VAL CB C 33.3 0.2 1 1020 . 107 VAL CG1 C 21.4 0.2 1 1021 . 107 VAL CG2 C 22.6 0.2 1 1022 . 107 VAL N N 127.4 0.2 1 1023 . 108 GLU H H 8.08 0.005 1 1024 . 108 GLU HA H 4.49 0.005 1 1025 . 108 GLU HB2 H 2.33 0.005 2 1026 . 108 GLU HB3 H 2.03 0.005 2 1027 . 108 GLU HG2 H 2.1 0.005 2 1028 . 108 GLU HG3 H 1.9 0.005 2 1029 . 108 GLU C C 175.4 0.2 1 1030 . 108 GLU CA C 55.2 0.2 1 1031 . 108 GLU CB C 34.1 0.2 1 1032 . 108 GLU CG C 35.5 0.2 1 1033 . 108 GLU N N 114.5 0.2 1 1034 . 109 GLY H H 9.05 0.005 1 1035 . 109 GLY HA2 H 4.76 0.005 2 1036 . 109 GLY HA3 H 3.82 0.005 2 1037 . 109 GLY C C 172.3 0.2 1 1038 . 109 GLY CA C 45.6 0.2 1 1039 . 109 GLY N N 111.2 0.2 1 1040 . 110 ALA H H 7.56 0.005 1 1041 . 110 ALA HA H 4.94 0.005 1 1042 . 110 ALA HB H 1.28 0.005 1 1043 . 110 ALA C C 176.4 0.2 1 1044 . 110 ALA CA C 51 0.2 1 1045 . 110 ALA CB C 23 0.2 1 1046 . 110 ALA N N 119.2 0.2 1 1047 . 111 GLY H H 8.11 0.005 1 1048 . 111 GLY HA2 H 3.88 0.005 2 1049 . 111 GLY HA3 H 3.38 0.005 2 1050 . 111 GLY C C 168.9 0.2 1 1051 . 111 GLY CA C 45.4 0.2 1 1052 . 111 GLY N N 103.2 0.2 1 1053 . 112 LEU H H 8.06 0.005 1 1054 . 112 LEU HA H 5.37 0.005 1 1055 . 112 LEU HB2 H 1.97 0.005 2 1056 . 112 LEU HB3 H 1.07 0.005 2 1057 . 112 LEU HG H 1.28 0.005 1 1058 . 112 LEU HD1 H 0.77 0.005 2 1059 . 112 LEU HD2 H 0.56 0.005 2 1060 . 112 LEU C C 174.5 0.2 1 1061 . 112 LEU CA C 53.3 0.2 1 1062 . 112 LEU CB C 46.4 0.2 1 1063 . 112 LEU CG C 27.1 0.2 1 1064 . 112 LEU CD1 C 23.3 0.2 2 1065 . 112 LEU CD2 C 24.5 0.2 2 1066 . 112 LEU N N 124.5 0.2 1 1067 . 113 PHE H H 9.8 0.005 1 1068 . 113 PHE HA H 5.14 0.005 1 1069 . 113 PHE HB2 H 3.18 0.005 2 1070 . 113 PHE HB3 H 2.29 0.005 9 1071 . 113 PHE HD1 H 6.03 0.005 3 1072 . 113 PHE HE1 H 6.38 0.005 3 1073 . 113 PHE HZ H 7.24 0.005 9 1074 . 113 PHE C C 176 0.2 9 1075 . 113 PHE CA C 57.4 0.2 1 1076 . 113 PHE CB C 39.7 0.2 1 1077 . 113 PHE N N 126.5 0.2 1 1078 . 114 CYS H H 8.84 0.005 1 1079 . 114 CYS HA H 5.23 0.005 1 1080 . 114 CYS HB2 H 2.66 0.005 2 1081 . 114 CYS HB3 H 3.12 0.005 2 1082 . 114 CYS C C 176.6 0.2 9 1083 . 114 CYS CA C 55.3 0.2 1 1084 . 114 CYS CB C 40.3 0.2 1 1085 . 114 CYS N N 127.5 0.2 1 1086 . 115 LEU H H 9.24 0.005 9 1087 . 115 LEU HA H 4.65 0.005 9 1088 . 115 LEU HB2 H 1.72 0.005 2 1089 . 115 LEU HB3 H 1.29 0.005 2 1090 . 115 LEU HD1 H 0.79 0.005 2 1091 . 115 LEU HD2 H 0.4 0.005 9 1092 . 115 LEU C C 174.5 0.2 1 1093 . 115 LEU CA C 53.5 0.2 1 1094 . 115 LEU CB C 43.2 0.2 9 1095 . 115 LEU CD1 C 12.7 0.2 2 1096 . 116 HIS H H 8.75 0.005 1 1097 . 116 HIS HA H 5.44 0.005 1 1098 . 116 HIS HB2 H 3.6 0.005 2 1099 . 116 HIS HB3 H 2.91 0.005 2 1100 . 116 HIS HD2 H 7.05 0.005 1 1101 . 116 HIS HE1 H 8.24 0.005 1 1102 . 116 HIS C C 172.6 0.2 1 1103 . 116 HIS CA C 52.1 0.2 1 1104 . 116 HIS CB C 29.6 0.2 1 1105 . 116 HIS CD2 C 114.6 0.2 1 1106 . 116 HIS CE1 C 135.2 0.2 1 1107 . 116 HIS N N 126 0.2 1 1108 . 117 ILE H H 8.37 0.005 1 1109 . 117 ILE HA H 4.25 0.005 1 1110 . 117 ILE HB H 1.63 0.005 1 1111 . 117 ILE HG12 H 1.2 0.005 2 1112 . 117 ILE HG2 H 0.79 0.005 1 1113 . 117 ILE HD1 H 0.27 0.005 1 1114 . 117 ILE C C 176.4 0.2 1 1115 . 117 ILE CA C 60.3 0.2 1 1116 . 117 ILE CB C 39.7 0.2 1 1117 . 117 ILE CG1 C 27 0.2 1 1118 . 117 ILE CG2 C 17.2 0.2 1 1119 . 117 ILE CD1 C 12.3 0.2 1 1120 . 117 ILE N N 127.9 0.2 1 1121 . 118 GLY H H 8.82 0.005 1 1122 . 118 GLY HA2 H 3.97 0.005 2 1123 . 118 GLY HA3 H 3.72 0.005 2 1124 . 118 GLY C C 174.2 0.2 1 1125 . 118 GLY CA C 47 0.2 1 1126 . 118 GLY N N 119.6 0.2 1 1127 . 119 ASP H H 8.9 0.005 1 1128 . 119 ASP HA H 5.21 0.005 1 1129 . 119 ASP HB2 H 3.11 0.005 2 1130 . 119 ASP HB3 H 2.65 0.005 2 1131 . 119 ASP C C 175.7 0.2 1 1132 . 119 ASP CA C 53.5 0.2 1 1133 . 119 ASP CB C 41.1 0.2 1 1134 . 119 ASP N N 126.2 0.2 1 1135 . 120 GLU H H 8.16 0.005 1 1136 . 120 GLU HA H 5.38 0.005 1 1137 . 120 GLU HB2 H 2.24 0.005 2 1138 . 120 GLU HB3 H 2.12 0.005 2 1139 . 120 GLU HG2 H 1.83 0.005 2 1140 . 120 GLU HG3 H 2.18 0.005 2 1141 . 120 GLU C C 174.8 0.2 1 1142 . 120 GLU CA C 55.2 0.2 1 1143 . 120 GLU CB C 37.5 0.2 9 1144 . 120 GLU CG C 36.2 0.2 1 1145 . 120 GLU N N 120.6 0.2 1 1146 . 121 VAL H H 8.98 0.005 1 1147 . 121 VAL HA H 4.9 0.005 1 1148 . 121 VAL HB H 1.44 0.005 1 1149 . 121 VAL HG2 H 0.41 0.005 1 1150 . 121 VAL HG1 H 0.12 0.005 1 1151 . 121 VAL C C 174.4 0.2 1 1152 . 121 VAL CA C 60.9 0.2 1 1153 . 121 VAL CB C 35.3 0.2 1 1154 . 121 VAL CG1 C 20.0 0.2 1 1155 . 121 VAL CG2 C 21.4 0.2 1 1156 . 121 VAL N N 119.4 0.2 1 1157 . 122 PHE H H 9.47 0.005 1 1158 . 122 PHE HA H 4.86 0.005 1 1159 . 122 PHE HB2 H 3.18 0.005 2 1160 . 122 PHE HB3 H 2.48 0.005 2 1161 . 122 PHE HD1 H 7.05 0.005 3 1162 . 122 PHE HE1 H 7.26 0.005 3 1163 . 122 PHE HZ H 7.20 0.005 1 1164 . 122 PHE C C 175.1 0.2 1 1165 . 122 PHE CA C 55.6 0.2 1 1166 . 122 PHE CB C 40 0.2 1 1167 . 122 PHE CD1 C 127.8 0.2 3 1168 . 122 PHE CE1 C 128.7 0.2 3 1169 . 122 PHE CZ C 129.2 0.2 1 1170 . 122 PHE N N 128 0.2 1 1171 . 123 GLN H H 9.73 0.005 1 1172 . 123 GLN HA H 5.17 0.005 1 1173 . 123 GLN HB2 H 2.48 0.005 2 1174 . 123 GLN HB3 H 1.93 0.005 2 1175 . 123 GLN HG2 H 2.44 0.005 2 1176 . 123 GLN HG3 H 1.93 0.005 2 1177 . 123 GLN HE21 H 7.61 0.005 2 1178 . 123 GLN HE22 H 6.33 0.005 2 1179 . 123 GLN C C 174.5 0.2 1 1180 . 123 GLN CA C 55.6 0.2 1 1181 . 123 GLN CB C 30 0.2 1 1182 . 123 GLN CG C 35.4 0.2 1 1183 . 123 GLN N N 122.2 0.2 1 1184 . 123 GLN NE2 N 112.8 0.2 1 1185 . 124 VAL H H 10.17 0.005 1 1186 . 124 VAL HA H 4.95 0.005 1 1187 . 124 VAL HB H 2.29 0.005 1 1188 . 124 VAL HG1 H 0.85 0.005 1 1189 . 124 VAL HG2 H 0.87 0.005 1 1190 . 124 VAL C C 174.5 0.2 1 1191 . 124 VAL CA C 60.3 0.2 1 1192 . 124 VAL CB C 33.3 0.2 1 1193 . 124 VAL CG1 C 22.0 0.2 1 1194 . 124 VAL CG2 C 21.4 0.2 1 1195 . 124 VAL N N 129.2 0.2 1 1196 . 125 LEU H H 9.57 0.005 1 1197 . 125 LEU HA H 4.88 0.005 1 1198 . 125 LEU HB2 H 1.95 0.005 2 1199 . 125 LEU HB3 H 1.26 0.005 2 1200 . 125 LEU HD1 H 0.78 0.005 2 1201 . 125 LEU HD2 H 1.34 0.005 2 1202 . 125 LEU C C 175.7 0.2 1 1203 . 125 LEU CA C 54.7 0.2 1 1204 . 125 LEU CB C 42.5 0.2 1 1205 . 125 LEU CD1 C 25.7 0.2 2 1206 . 125 LEU CD2 C 28.5 0.2 2 1207 . 125 LEU N N 132.4 0.2 1 1208 . 126 CYS H H 8.72 0.005 1 1209 . 126 CYS HA H 5.19 0.005 1 1210 . 126 CYS HB2 H 2.38 0.005 2 1211 . 126 CYS HB3 H 2.34 0.005 2 1212 . 126 CYS C C 173.2 0.2 1 1213 . 126 CYS CA C 58 0.2 1 1214 . 126 CYS CB C 42.4 0.2 9 1215 . 126 CYS N N 125.3 0.2 1 1216 . 127 GLU H H 9.18 0.005 1 1217 . 127 GLU HA H 4.87 0.005 1 1218 . 127 GLU HB2 H 2.2 0.005 2 1219 . 127 GLU HB3 H 1.8 0.005 2 1220 . 127 GLU HG2 H 2.1 0.005 2 1221 . 127 GLU HG3 H 1.99 0.005 2 1222 . 127 GLU C C 174.2 0.2 1 1223 . 127 GLU CA C 53.5 0.2 1 1224 . 127 GLU CB C 34.6 0.2 1 1225 . 127 GLU CG C 34 0.2 1 1226 . 127 GLU N N 120.9 0.2 1 1227 . 128 LYS H H 7.49 0.005 1 1228 . 128 LYS HA H 3.59 0.005 1 1229 . 128 LYS HB2 H 1.34 0.005 2 1230 . 128 LYS HG2 H 1.54 0.005 2 1231 . 128 LYS HG3 H 1.81 0.005 2 1232 . 128 LYS HE2 H 3.24 0.005 2 1233 . 128 LYS C C 177 0.2 1 1234 . 128 LYS CA C 58.4 0.2 1 1235 . 128 LYS CB C 33.4 0.2 1 1236 . 128 LYS CG C 29.9 0.2 9 1237 . 128 LYS CD C 23.5 0.2 1 1238 . 128 LYS CE C 42.5 0.2 1 1239 . 128 LYS N N 118.6 0.2 1 1240 . 129 ASN H H 8.94 0.005 1 1241 . 129 ASN HA H 4.58 0.005 1 1242 . 129 ASN HB2 H 3.63 0.005 2 1243 . 129 ASN HD21 H 7.89 0.005 2 1244 . 129 ASN HD22 H 7.11 0.005 2 1245 . 129 ASN C C 173.9 0.2 1 1246 . 129 ASN CA C 57.7 0.2 1 1247 . 129 ASN CB C 37 0.2 1 1248 . 129 ASN N N 118.9 0.2 1 1249 . 129 ASN ND2 N 111.7 0.2 1 1250 . 130 ASP H H 8.47 0.005 1 1251 . 130 ASP HA H 4.88 0.005 1 1252 . 130 ASP HB2 H 2.95 0.005 2 1253 . 130 ASP HB3 H 2.24 0.005 2 1254 . 130 ASP C C 173.5 0.2 1 1255 . 130 ASP CA C 54.9 0.2 1 1256 . 130 ASP CB C 41.8 0.2 1 1257 . 130 ASP N N 121.2 0.2 1 1258 . 131 LEU H H 8.75 0.005 1 1259 . 131 LEU HA H 4.89 0.005 1 1260 . 131 LEU HB2 H 1.13 0.005 1 1261 . 131 LEU HB3 H 0.17 0.005 1 1262 . 131 LEU HG H 1.05 0.005 1 1263 . 131 LEU HD1 H 0.36 0.005 1 1264 . 131 LEU HD2 H 0.13 0.005 1 1265 . 131 LEU C C 174 0.2 1 1266 . 131 LEU CA C 52.4 0.2 1 1267 . 131 LEU CB C 43.2 0.2 1 1268 . 131 LEU CG C 27 0.2 1 1269 . 131 LEU CD1 C 24.2 0.2 1 1270 . 131 LEU CD2 C 23.2 0.2 1 1271 . 131 LEU N N 123.6 0.2 1 1272 . 132 ILE H H 8.53 0.005 1 1273 . 132 ILE HA H 5.27 0.005 1 1274 . 132 ILE HB H 1.54 0.005 1 1275 . 132 ILE HG12 H 0.6 0.005 2 1276 . 132 ILE HG2 H 0.11 0.005 1 1277 . 132 ILE HD1 H 0.5 0.005 1 1278 . 132 ILE C C 173 0.2 1 1279 . 132 ILE CA C 57.7 0.2 1 1280 . 132 ILE CB C 29.2 0.2 1 1281 . 132 ILE CG1 C 29.2 0.2 1 1282 . 132 ILE CG2 C 15.1 0.2 1 1283 . 132 ILE CD1 C 14.4 0.2 1 1284 . 132 ILE N N 121.8 0.2 1 1285 . 133 SER H H 7.74 0.005 1 1286 . 133 SER HA H 5.13 0.005 1 1287 . 133 SER HB2 H 3.74 0.005 2 1288 . 133 SER HB3 H 3.33 0.005 2 1289 . 133 SER C C 176.5 0.2 1 1290 . 133 SER CA C 54.5 0.2 1 1291 . 133 SER CB C 63.3 0.2 1 1292 . 133 SER N N 117.7 0.2 1 1293 . 134 VAL C C 174.4 0.2 1 1294 . 134 VAL CA C 57.9 0.2 1 1295 . 134 VAL HA H 5.13 0.005 1 1296 . 134 VAL CB C 31.5 0.2 1 1297 . 134 VAL CG1 C 17.8 0.2 1 1298 . 134 VAL CG2 C 19.1 0.2 1 1299 . 134 VAL N N 114.2 0.2 1 1300 . 135 PRO C C 174.3 0.2 1 1301 . 135 PRO CA C 61.8 0.2 1 1302 . 135 PRO CB C 43 0.2 1 1303 . 135 PRO N N 119.4 0.2 1 1304 . 136 ALA C C 173.8 0.2 1 1305 . 136 ALA CA C 51.4 0.2 1 1306 . 136 ALA CB C 19.2 0.2 1 1307 . 136 ALA N N 126.2 0.2 1 1308 . 137 HIS C C 175 0.2 1 1309 . 137 HIS CA C 53.2 0.2 1 1310 . 137 HIS HE1 H 8.68 0.005 9 1311 . 137 HIS CE1 C 134.2 0.2 9 1312 . 137 HIS N N 121.8 0.2 1 1313 . 138 THR C C 175 0.2 1 1314 . 138 THR CA C 62.2 0.2 1 1315 . 138 THR CB C 69.1 0.2 1 1316 . 138 THR CG2 C 19.4 0.2 1 1317 . 138 THR N N 111.2 0.2 1 1318 . 139 PRO HA H 3.89 0.005 9 1319 . 139 PRO HB2 H 1.17 0.005 9 1320 . 139 PRO HB3 H 0.70 0.005 9 1321 . 139 PRO HG2 H 2.15 0.005 9 1322 . 139 PRO HG3 H 2.81 0.005 9 1323 . 139 PRO CA C 61.0 0.2 9 1324 . 139 PRO CB C 25.9 0.2 9 1325 . 139 PRO CG C 43.0 0.2 9 1326 . 141 TRP HD1 H 6.95 0.005 4 1327 . 141 TRP HE1 H 10.65 0.005 1 1328 . 141 TRP HZ2 H 6.78 0.005 4 1329 . 141 TRP HZ3 H 6.98 0.005 9 1330 . 141 TRP HH2 H 6.28 0.005 1 1331 . 141 TRP CZ2 C 111.0 0.2 4 1332 . 141 TRP CH2 C 121.4 0.2 4 1333 . 141 TRP NE1 N 133.5 0.2 1 1334 . 144 MET HA H 4.32 0.005 9 1335 . 144 MET HB2 H 2.46 0.005 2 1336 . 144 MET HB3 H 2.26 0.005 2 1337 . 144 MET C C 176.4 0.2 1 1338 . 144 MET CA C 54.5 0.2 9 1339 . 144 MET CB C 34 0.2 1 1340 . 145 GLY H H 8.63 0.005 1 1341 . 145 GLY HA2 H 4.22 0.005 2 1342 . 145 GLY HA3 H 3.62 0.005 2 1343 . 145 GLY C C 172 0.2 1 1344 . 145 GLY CA C 44.4 0.2 1 1345 . 145 GLY N N 112 0.2 1 1346 . 146 SER H H 9.24 0.005 1 1347 . 146 SER HA H 4.2 0.005 1 1348 . 146 SER HB2 H 3.97 0.005 2 1349 . 146 SER HB3 H 3.91 0.005 2 1350 . 146 SER C C 175.4 0.2 1 1351 . 146 SER CA C 60.1 0.2 1 1352 . 146 SER CB C 63.5 0.2 1 1353 . 146 SER N N 113.2 0.2 1 1354 . 147 GLU H H 8.36 0.005 1 1355 . 147 GLU HA H 4.78 0.005 1 1356 . 147 GLU HB2 H 2.22 0.005 2 1357 . 147 GLU HB3 H 2.14 0.005 2 1358 . 147 GLU HG2 H 1.94 0.005 2 1359 . 147 GLU HG3 H 1.81 0.005 2 1360 . 147 GLU C C 178.3 0.2 1 1361 . 147 GLU CA C 52.8 0.2 1 1362 . 147 GLU N N 122.2 0.2 1 1363 . 148 PRO HA H 4.29 0.005 1 1364 . 148 PRO HB2 H 2.14 0.005 2 1365 . 148 PRO HB3 H 1.87 0.005 2 1366 . 148 PRO HG2 H 2.24 0.005 9 1367 . 148 PRO HD2 H 3.42 0.005 2 1368 . 148 PRO HD3 H 3.34 0.005 2 1369 . 148 PRO C C 175 0.2 1 1370 . 148 PRO CA C 63.1 0.2 1 1371 . 148 PRO CB C 33 0.2 1 1372 . 148 PRO CD C 51 0.2 1 1373 . 149 ASN H H 8.53 0.005 1 1374 . 149 ASN HA H 5.25 0.005 1 1375 . 149 ASN HB2 H 2.85 0.005 2 1376 . 149 ASN HD21 H 7.55 0.005 2 1377 . 149 ASN HD22 H 6.81 0.005 2 1378 . 149 ASN C C 174.4 0.2 1 1379 . 149 ASN CA C 53.3 0.2 1 1380 . 149 ASN CB C 40 0.2 1 1381 . 149 ASN N N 116.9 0.2 1 1382 . 149 ASN ND2 N 112.4 0.2 1 1383 . 150 PHE H H 8.23 0.005 1 1384 . 150 PHE HA H 5.29 0.005 1 1385 . 150 PHE HB2 H 3.65 0.005 2 1386 . 150 PHE HB3 H 3.57 0.005 2 1387 . 150 PHE HD1 H 7.19 0.005 3 1388 . 150 PHE HE1 H 7.57 0.005 3 1389 . 150 PHE C C 173.6 0.2 1 1390 . 150 PHE CA C 56.6 0.2 1 1391 . 150 PHE CB C 41.8 0.2 1 1392 . 150 PHE CD1 C 129.8 0.2 3 1393 . 150 PHE N N 117.9 0.2 1 1394 . 151 THR H H 8.33 0.005 1 1395 . 151 THR HA H 5 0.005 1 1396 . 151 THR HB H 3.81 0.005 1 1397 . 151 THR HG2 H 1.04 0.005 1 1398 . 151 THR C C 172.9 0.2 1 1399 . 151 THR CA C 62 0.2 1 1400 . 151 THR CB C 72.1 0.2 1 1401 . 151 THR CG2 C 21.4 0.2 1 1402 . 151 THR N N 117.5 0.2 1 1403 . 152 ALA H H 9.76 0.005 1 1404 . 152 ALA HA H 5.54 0.005 1 1405 . 152 ALA HB H 0.58 0.005 1 1406 . 152 ALA C C 175.6 0.2 1 1407 . 152 ALA CA C 49.3 0.2 1 1408 . 152 ALA CB C 21 0.2 1 1409 . 152 ALA N N 129 0.2 1 1410 . 153 ILE H H 9.24 0.005 1 1411 . 153 ILE HA H 4.9 0.005 1 1412 . 153 ILE HB H 1.75 0.005 1 1413 . 153 ILE HG12 H 0.6 0.005 2 1414 . 153 ILE HG2 H 0.91 0.005 1 1415 . 153 ILE HD1 H 0.79 0.005 1 1416 . 153 ILE C C 175.3 0.2 1 1417 . 153 ILE CA C 60.8 0.2 1 1418 . 153 ILE CB C 39.7 0.2 1 1419 . 153 ILE CG2 C 16.4 0.2 1 1420 . 153 ILE CD1 C 14 0.2 1 1421 . 153 ILE N N 120.3 0.2 1 1422 . 154 ARG H H 9.27 0.005 1 1423 . 154 ARG HA H 4.85 0.005 1 1424 . 154 ARG HB2 H 1.99 0.005 2 1425 . 154 ARG HB3 H 1.59 0.005 2 1426 . 154 ARG C C 174.4 0.2 1 1427 . 154 ARG CA C 54.5 0.2 1 1428 . 154 ARG CB C 34.6 0.2 9 1429 . 154 ARG N N 129 0.2 1 1430 . 155 ILE H H 6.81 0.005 1 1431 . 155 ILE HA H 5.08 0.005 1 1432 . 155 ILE HB H 1.17 0.005 1 1433 . 155 ILE HG2 H 0.81 0.005 1 1434 . 155 ILE HG12 H 1.50 0.005 2 1435 . 155 ILE HD1 H 0.74 0.005 1 1436 . 155 ILE C C 174.8 0.2 1 1437 . 155 ILE CA C 61 0.2 1 1438 . 155 ILE CB C 39.8 0.2 1 1439 . 155 ILE CG2 C 19.3 0.2 1 1440 . 155 ILE CD1 C 15.1 0.2 1 1441 . 155 ILE N N 123.9 0.2 1 1442 . 156 PHE H H 9.12 0.005 1 1443 . 156 PHE HA H 5.31 0.005 1 1444 . 156 PHE HB2 H 3.31 0.005 2 1445 . 156 PHE HB3 H 2.97 0.005 2 1446 . 156 PHE HD1 H 6.69 0.005 3 1447 . 156 PHE HE1 H 7.00 0.005 3 1448 . 156 PHE HZ H 7.27 0.005 9 1449 . 156 PHE C C 171.7 0.2 1 1450 . 156 PHE CA C 55.8 0.2 1 1451 . 156 PHE CB C 36 0.2 1 1452 . 156 PHE CD1 C 130.2 0.2 3 1453 . 156 PHE CE1 C 128.4 0.2 3 1454 . 156 PHE N N 125.2 0.2 1 1455 . 157 ASP H H 8.99 0.005 1 1456 . 157 ASP HA H 5.18 0.005 1 1457 . 157 ASP HB2 H 2.98 0.005 2 1458 . 157 ASP HB3 H 2.67 0.005 2 1459 . 157 ASP C C 175.6 0.2 1 1460 . 157 ASP CA C 56.3 0.2 1 1461 . 157 ASP CB C 42.5 0.2 1 1462 . 157 ASP N N 118.8 0.2 1 1463 . 158 ASN H H 9.96 0.005 1 1464 . 158 ASN HA H 5.25 0.005 1 1465 . 158 ASN HB2 H 2.89 0.005 2 1466 . 158 ASN HB3 H 2.79 0.005 2 1467 . 158 ASN HD21 H 7.07 0.005 2 1468 . 158 ASN HD22 H 8.27 0.005 2 1469 . 158 ASN CA C 51.2 0.2 1 1470 . 158 ASN CB C 41.1 0.2 1 1471 . 158 ASN N N 120.7 0.2 1 1472 . 158 ASN ND2 N 116.3 0.2 1 1473 . 159 PRO HA H 3.77 0.005 1 1474 . 159 PRO HB2 H 1.63 0.005 2 1475 . 159 PRO HB3 H 1.4 0.005 2 1476 . 159 PRO HG2 H 2.78 0.005 2 1477 . 159 PRO HG3 H 2.88 0.005 2 1478 . 159 PRO HD2 H 3.75 0.005 2 1479 . 159 PRO HD3 H 3.81 0.005 2 1480 . 159 PRO C C 178.2 0.2 1 1481 . 159 PRO CA C 65 0.2 1 1482 . 159 PRO CB C 32 0.2 1 1483 . 159 PRO CD C 50 0.2 1 1484 . 160 GLU H H 8.68 0.005 1 1485 . 160 GLU HA H 3.96 0.005 1 1486 . 160 GLU HB2 H 2.3 0.005 2 1487 . 160 GLU HB3 H 1.91 0.005 2 1488 . 160 GLU HG2 H 2.86 0.005 2 1489 . 160 GLU HG3 H 2.77 0.005 2 1490 . 160 GLU C C 178.9 0.2 1 1491 . 160 GLU CA C 58.7 0.2 1 1492 . 160 GLU CB C 28.8 0.2 1 1493 . 160 GLU N N 117.8 0.2 1 1494 . 161 GLY H H 8.14 0.005 1 1495 . 161 GLY HA2 H 4.13 0.005 2 1496 . 161 GLY HA3 H 3.78 0.005 2 1497 . 161 GLY C C 174.1 0.2 1 1498 . 161 GLY CA C 45.3 0.2 1 1499 . 161 GLY N N 103.2 0.2 1 1500 . 162 TRP C C 174.7 0.2 1 1501 . 162 TRP CA C 54.6 0.2 1 1502 . 162 TRP CB C 30.6 0.2 1 1503 . 162 TRP CG C 111.6 0.2 1 1504 . 162 TRP CZ2 C 113.3 0.2 1 1505 . 162 TRP CH2 C 124.2 0.2 1 1506 . 162 TRP CD1 C 125.9 0.2 1 1507 . 162 TRP CE2 C 138 0.2 1 1508 . 162 TRP N N 117.9 0.2 1 1509 . 162 TRP H H 7.39 0.005 9 1510 . 163 ILE C C 176.4 0.2 1 1511 . 163 ILE CA C 53.2 0.2 1 1512 . 163 ILE N N 130.5 0.2 1 1513 . 164 ALA C C 175.7 0.2 1 1514 . 164 ALA CA C 53.3 0.2 1 1515 . 164 ALA CB C 17.8 0.2 1 1516 . 164 ALA N N 125.9 0.2 1 1517 . 166 PHE HA H 4.78 0.005 9 1518 . 166 PHE HB2 H 3.34 0.005 9 1519 . 167 THR HA H 4.27 0.005 1 1520 . 167 THR HB H 3.95 0.005 1 1521 . 167 THR HG2 H 1.3 0.005 1 1522 . 167 THR C C 177.3 0.2 1 1523 . 167 THR CA C 63.3 0.2 1 1524 . 167 THR CB C 69.6 0.2 1 1525 . 167 THR CG2 C 22.1 0.2 1 1526 . 168 GLY H H 8.52 0.005 1 1527 . 168 GLY HA2 H 4.37 0.005 2 1528 . 168 GLY HA3 H 3.67 0.005 2 1529 . 168 GLY C C 173 0.2 1 1530 . 168 GLY CA C 44.9 0.2 1 1531 . 168 GLY N N 109.3 0.2 1 1532 . 169 ASP H H 8 0.005 1 1533 . 169 ASP HA H 4.71 0.005 1 1534 . 169 ASP HB2 H 3.04 0.005 2 1535 . 169 ASP HB3 H 2.46 0.005 2 1536 . 169 ASP C C 177.3 0.2 1 1537 . 169 ASP CA C 53.5 0.2 1 1538 . 169 ASP CB C 42.5 0.2 1 1539 . 169 ASP N N 122.2 0.2 1 1540 . 170 ASP H H 8.77 0.005 1 1541 . 170 ASP HA H 4.61 0.005 1 1542 . 170 ASP HB2 H 2.67 0.005 2 1543 . 170 ASP C C 176 0.2 1 1544 . 170 ASP CA C 54.5 0.2 1 1545 . 170 ASP CB C 40.4 0.2 1 1546 . 170 ASP N N 128.9 0.2 1 1547 . 171 ILE H H 7.89 0.005 1 1548 . 171 ILE HA H 3.86 0.005 1 1549 . 171 ILE HB H 1.93 0.005 1 1550 . 171 ILE HG12 H 1.58 0.005 2 1551 . 171 ILE HG13 H 0.85 0.005 9 1552 . 171 ILE HG2 H 0.56 0.005 1 1553 . 171 ILE HD1 H 0.39 0.005 1 1554 . 171 ILE C C 174.1 0.2 1 1555 . 171 ILE CA C 63.6 0.2 1 1556 . 171 ILE CB C 37.6 0.2 1 1557 . 171 ILE CG1 C 28.9 0.2 1 1558 . 171 ILE CG2 C 15.1 0.2 1 1559 . 171 ILE CD1 C 12.9 0.2 1 1560 . 171 ILE N N 121.5 0.2 1 1561 . 172 ALA H H 7.14 0.005 1 1562 . 172 ALA HA H 2.98 0.005 1 1563 . 172 ALA HB H -0.1 0.005 1 1564 . 172 ALA C C 180.1 0.2 1 1565 . 172 ALA CA C 55.2 0.2 1 1566 . 172 ALA CB C 18.6 0.2 1 1567 . 172 ALA N N 121.5 0.2 1 1568 . 173 SER H H 7.77 0.005 1 1569 . 173 SER HA H 4.02 0.005 1 1570 . 173 SER HB2 H 3.87 0.005 2 1571 . 173 SER C C 174.8 0.2 1 1572 . 173 SER CA C 60.5 0.2 1 1573 . 173 SER CB C 63.6 0.2 1 1574 . 173 SER N N 110.5 0.2 1 1575 . 174 ALA H H 7.56 0.005 1 1576 . 174 ALA HA H 4.14 0.005 1 1577 . 174 ALA HB H 1.12 0.005 1 1578 . 174 ALA C C 176.7 0.2 1 1579 . 174 ALA CA C 52.1 0.2 1 1580 . 174 ALA CB C 19.8 0.2 1 1581 . 174 ALA N N 122 0.2 1 1582 . 175 TYR H H 7.04 0.005 1 1583 . 175 TYR HA H 4.22 0.005 1 1584 . 175 TYR HB2 H 2.98 0.005 2 1585 . 175 TYR HB3 H 2.84 0.005 2 1586 . 175 TYR HD1 H 6.63 0.005 3 1587 . 175 TYR HE1 H 6.43 0.005 3 1588 . 175 TYR C C 179.6 0.2 1 1589 . 175 TYR CA C 58 0.2 1 1590 . 175 TYR CB C 39 0.2 1 1591 . 175 TYR CD1 C 130.3 0.2 3 1592 . 175 TYR CE1 C 115.8 0.2 3 1593 . 175 TYR N N 116.2 0.2 1 1594 . 176 PRO HA H 4.35 0.005 1 1595 . 176 PRO HG2 H 2.42 0.005 9 1596 . 176 PRO HG3 H 1.89 0.005 9 1597 . 176 PRO HD2 H 3.44 0.005 2 1598 . 176 PRO HD3 H 3.34 0.005 2 1599 . 176 PRO C C 176.1 0.2 1 1600 . 176 PRO CA C 63.8 0.2 1 1601 . 176 PRO CD C 51.7 0.2 1 1602 . 177 ARG H H 8.35 0.005 1 1603 . 177 ARG HA H 4.55 0.005 1 1604 . 177 ARG HB2 H 2.01 0.005 2 1605 . 177 ARG HB3 H 1.78 0.005 2 1606 . 177 ARG HG2 H 1.59 0.005 2 1607 . 177 ARG HD2 H 3.1 0.005 2 1608 . 177 ARG C C 176.9 0.2 1 1609 . 177 ARG CA C 54.5 0.2 1 1610 . 177 ARG CB C 32.7 0.2 1 1611 . 177 ARG CG C 27.1 0.2 1 1612 . 177 ARG CD C 43.9 0.2 1 1613 . 177 ARG N N 121.1 0.2 1 1614 . 178 LEU H H 8.92 0.005 1 1615 . 178 LEU HA H 4.25 0.005 1 1616 . 178 LEU HB2 H 1.46 0.005 2 1617 . 178 LEU HB3 H 1.34 0.005 2 1618 . 178 LEU HG H 1.5 0.005 1 1619 . 178 LEU HD2 H 0.71 0.005 1 1620 . 178 LEU HD1 H 0.56 0.005 1 1621 . 178 LEU C C 176.3 0.2 1 1622 . 178 LEU CA C 54.7 0.2 1 1623 . 178 LEU CB C 42.4 0.2 1 1624 . 178 LEU CG C 26.4 0.2 1 1625 . 178 LEU CD2 C 22.8 0.2 1 1626 . 178 LEU CD1 C 24.5 0.2 1 1627 . 178 LEU N N 121.2 0.2 1 1628 . 179 ALA H H 7.88 0.005 1 1629 . 179 ALA HA H 4 0.005 1 1630 . 179 ALA HB H 1.34 0.005 1 1631 . 179 ALA CA C 54.3 0.2 1 1632 . 179 ALA CB C 19.3 0.2 1 1633 . 179 ALA N N 128.2 0.2 1 stop_ save_ ######################## # Coupling constants # ######################## save_J-values_set_1 _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $Ex-cond_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name 'ARD subunit 1' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 1 SER H 1 SER HA 12.0 . . 2.0 2 3JHNHA 2 ALA H 2 ALA HA 12.0 . . 2.0 3 3JHNHA 3 LEU H 3 LEU HA 12.0 . . 2.0 4 3JHNHA 4 THR H 4 THR HA 12.0 . . 2.0 5 3JHNHA 5 ILE H 5 ILE HA 12.0 . . 2.0 6 3JHNHA 6 PHE H 6 PHE HA 12.0 . . 2.0 7 3JHNHA 7 SER H 7 SER HA 12.0 . . 2.0 8 3JHNHA 8 VAL H 8 VAL HA 8.0 . . 2.0 9 3JHNHA 9 LYS H 9 LYS HA 8.0 . . 2.0 10 3JHNHA 11 PRO H 11 PRO HA 4.0 . . 2.0 11 3JHNHA 12 GLN H 12 GLN HA 12.0 . . 2.0 12 3JHNHA 13 ASN H 13 ASN HA 12.0 . . 2.0 13 3JHNHA 14 SER H 14 SER HA 12.0 . . 2.0 14 3JHNHA 15 LEU H 15 LEU HA 8.0 . . 2.0 15 3JHNHA 16 TRP H 16 TRP HA 12.0 . . 2.0 16 3JHNHA 17 HIS H 17 HIS HA 8.0 . . 2.0 17 3JHNHA 18 SER H 18 SER HA 12.0 . . 2.0 18 3JHNHA 19 THR H 19 THR HA 12.0 . . 2.0 19 3JHNHA 20 ASN H 20 ASN HA 12.0 . . 2.0 20 3JHNHA 21 ALA H 21 ALA HA 12.0 . . 2.0 21 3JHNHA 22 GLU H 22 GLU HA 8.0 . . 2.0 22 3JHNHA 23 GLU H 23 GLU HA 7.0 . . 2.0 23 3JHNHA 27 GLN H 27 GLN HA 7.0 . . 2.0 24 3JHNHA 28 LEU H 28 LEU HA 12.0 . . 2.0 25 3JHNHA 29 ASN H 29 ASN HA 12.0 . . 2.0 26 3JHNHA 30 ALA H 30 ALA HA 9.0 . . 2.0 27 3JHNHA 32 GLY H 32 GLY HA 7.0 . . 2.0 28 3JHNHA 33 VAL H 33 VAL HA 7.0 . . 2.0 29 3JHNHA 34 ARG H 34 ARG HA 12.0 . . 2.0 30 3JHNHA 35 PHE H 35 PHE HA 4.0 . . 2.0 31 3JHNHA 36 GLU H 36 GLU HA 8.0 . . 2.0 32 3JHNHA 37 ARG H 37 ARG HA 12.0 . . 2.0 33 3JHNHA 38 TRP H 38 TRP HA 12.0 . . 2.0 34 3JHNHA 39 GLN H 39 GLN HA 12.0 . . 2.0 35 3JHNHA 40 ALA H 40 ALA HA 12.0 . . 2.0 36 3JHNHA 41 ASP H 41 ASP HA 8.0 . . 2.0 37 3JHNHA 42 ARG H 42 ARG HA 12.0 . . 2.0 38 3JHNHA 43 ASP H 43 ASP HA 10.0 . . 2.0 39 3JHNHA 45 GLY H 45 GLY HA 8.0 . . 2.0 40 3JHNHA 46 ALA H 46 ALA HA 12.0 . . 2.0 41 3JHNHA 48 PRO H 48 PRO HA 7.0 . . 2.0 42 3JHNHA 49 THR H 49 THR HA 12.0 . . 2.0 43 3JHNHA 50 ALA H 50 ALA HA 4.0 . . 2.0 44 3JHNHA 51 GLU H 51 GLU HA 8.0 . . 2.0 45 3JHNHA 52 THR H 52 THR HA 7.0 . . 2.0 46 3JHNHA 53 VAL H 53 VAL HA 4.0 . . 2.0 47 3JHNHA 54 ILE H 54 ILE HA 4.0 . . 2.0 48 3JHNHA 55 ALA H 55 ALA HA 4.0 . . 2.0 49 3JHNHA 56 ALA H 56 ALA HA 12.0 . . 2.0 50 3JHNHA 57 TYR H 57 TYR HA 4.0 . . 2.0 51 3JHNHA 58 GLN H 58 GLN HA 4.0 . . 2.0 52 3JHNHA 59 HIS H 59 HIS HA 4.0 . . 2.0 53 3JHNHA 60 ALA H 60 ALA HA 4.0 . . 2.0 54 3JHNHA 61 ILE H 61 ILE HA 4.0 . . 2.0 55 3JHNHA 63 LYS H 63 LYS HA 6.0 . . 2.0 56 3JHNHA 64 LEU H 64 LEU HA 6.0 . . 2.0 57 3JHNHA 65 VAL H 65 VAL HA 4.0 . . 2.0 58 3JHNHA 66 ALA H 66 ALA HA 6.0 . . 2.0 59 3JHNHA 67 GLU H 67 GLU HA 12.0 . . 2.0 60 3JHNHA 69 GLY H 69 GLY HA 4.0 . . 2.0 61 3JHNHA 70 TYR H 70 TYR HA 4.0 . . 2.0 62 3JHNHA 71 GLN H 71 GLN HA 6.0 . . 2.0 63 3JHNHA 73 TRP H 73 TRP HA 8.0 . . 2.0 64 3JHNHA 75 VAL H 75 VAL HA 12.0 . . 2.0 65 3JHNHA 76 ILE H 76 ILE HA 8.0 . . 2.0 66 3JHNHA 77 SER H 77 SER HA 12.0 . . 2.0 67 3JHNHA 78 LEU H 78 LEU HA 12.0 . . 2.0 68 3JHNHA 79 ARG H 79 ARG HA 4.0 . . 2.0 69 3JHNHA 80 ALA H 80 ALA HA 12.0 . . 2.0 70 3JHNHA 81 ASP H 81 ASP HA 4.0 . . 2.0 71 3JHNHA 83 PRO H 83 PRO HA 12.0 . . 2.0 72 3JHNHA 84 GLN H 84 GLN HA 4.0 . . 2.0 73 3JHNHA 85 LYS H 85 LYS HA 4.0 . . 2.0 74 3JHNHA 86 GLU H 86 GLU HA 4.0 . . 2.0 75 3JHNHA 87 ALA H 87 ALA HA 4.0 . . 2.0 76 3JHNHA 88 LEU H 88 LEU HA 4.0 . . 2.0 77 3JHNHA 89 ARG H 89 ARG HA 4.0 . . 2.0 78 3JHNHA 90 GLU H 90 GLU HA 4.0 . . 2.0 79 3JHNHA 106 PHE H 106 PHE HA 8.0 . . 2.0 80 3JHNHA 107 VAL H 107 VAL HA 8.0 . . 2.0 81 3JHNHA 109 GLY H 109 GLY HA 8.0 . . 2.0 82 3JHNHA 112 LEU H 112 LEU HA 12.0 . . 2.0 83 3JHNHA 113 PHE H 113 PHE HA 12.0 . . 2.0 84 3JHNHA 115 LEU H 115 LEU HA 12.0 . . 2.0 85 3JHNHA 118 GLY H 118 GLY HA 12.0 . . 2.0 86 3JHNHA 119 ASP H 119 ASP HA 12.0 . . 2.0 87 3JHNHA 120 GLU H 120 GLU HA 12.0 . . 2.0 88 3JHNHA 121 VAL H 121 VAL HA 12.0 . . 2.0 89 3JHNHA 122 PHE H 122 PHE HA 12.0 . . 2.0 90 3JHNHA 123 GLN H 123 GLN HA 12.0 . . 2.0 91 3JHNHA 124 VAL H 124 VAL HA 12.0 . . 2.0 92 3JHNHA 125 LEU H 125 LEU HA 12.0 . . 2.0 93 3JHNHA 126 CYS H 126 CYS HA 12.0 . . 2.0 94 3JHNHA 127 GLU H 127 GLU HA 4.0 . . 2.0 95 3JHNHA 128 LYS H 128 LYS HA 8.0 . . 2.0 96 3JHNHA 129 ASN H 129 ASN HA 8.0 . . 2.0 97 3JHNHA 130 ASP H 130 ASP HA 12.0 . . 2.0 98 3JHNHA 131 LEU H 131 LEU HA 4.0 . . 2.0 99 3JHNHA 145 GLY H 145 GLY HA 9.0 . . 2.0 100 3JHNHA 146 SER H 146 SER HA 12.0 . . 2.0 101 3JHNHA 148 PRO H 148 PRO HA 8.0 . . 2.0 102 3JHNHA 149 ASN H 149 ASN HA 6.0 . . 2.0 103 3JHNHA 150 PHE H 150 PHE HA 8.0 . . 2.0 104 3JHNHA 151 THR H 151 THR HA 12.0 . . 2.0 105 3JHNHA 152 ALA H 152 ALA HA 12.0 . . 2.0 106 3JHNHA 153 ILE H 153 ILE HA 6.0 . . 2.0 107 3JHNHA 155 ILE H 155 ILE HA 4.0 . . 2.0 108 3JHNHA 156 PHE H 156 PHE HA 4.0 . . 2.0 109 3JHNHA 157 ASP H 157 ASP HA 8.0 . . 2.0 110 3JHNHA 159 PRO H 159 PRO HA 4.0 . . 2.0 111 3JHNHA 168 GLY H 168 GLY HA 8.0 . . 2.0 112 3JHNHA 169 ASP H 169 ASP HA 12.0 . . 2.0 113 3JHNHA 170 ASP H 170 ASP HA 6.0 . . 2.0 114 3JHNHA 171 ILE H 171 ILE HA 4.0 . . 2.0 115 3JHNHA 172 ALA H 172 ALA HA 4.0 . . 2.0 116 3JHNHA 173 SER H 173 SER HA 8.0 . . 2.0 117 3JHNHA 174 ALA H 174 ALA HA 8.0 . . 2.0 118 3JHNHA 176 PRO H 176 PRO HA 8.0 . . 2.0 119 3JHNHA 178 LEU H 178 LEU HA 4.0 . . 2.0 stop_ save_ save_RDC_list_1 _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $sample_3 stop_ _Details . _Sample_conditions_label $Ex-cond_1 _Spectrometer_frequency_1H 600 _Text_data_format . _Text_data . loop_ _Residual_dipolar_coupling_ID _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name _Residual_dipolar_coupling_value _Atom_one_mol_system_component_name _Atom_two_mol_system_component_name _Residual_dipolar_coupling_min_value _Residual_dipolar_coupling_max_value _Residual_dipolar_coupling_value_error DHN 2 ALA N 2 ALA H -12.641 ? ? . . . DHN 3 LEU N 3 LEU H 21.271 ? ? . . . DHN 4 THR N 4 THR H 1.033 ? ? . . . DHN 6 PHE N 6 PHE H 4.680 ? ? . . . DHN 7 SER N 7 SER H 11.243 ? ? . . . DHN 8 VAL N 8 VAL H -14.343 ? ? . . . DHN 10 ASP N 10 ASP H -5.713 ? ? . . . DHN 13 ASN N 13 ASN H -17.381 ? ? . . . DHN 15 LEU N 15 LEU H -8.569 ? ? . . . DHN 16 TRP N 16 TRP H -25.707 ? ? . . . DHN 17 HIS N 17 HIS H 8.205 ? ? . . . DHN 18 SER N 18 SER H -18.354 ? ? . . . DHN 19 THR N 19 THR H -25.221 ? ? . . . DHN 23 GLU N 23 GLU H -18.536 ? ? . . . DHN 24 ILE N 24 ILE H 4.558 ? ? . . . DHN 29 ASN N 29 ASN H -11.608 ? ? . . . DHN 30 ALA N 30 ALA H -8.448 ? ? . . . DHN 31 LYS N 31 LYS H -8.569 ? ? . . . DHN 32 GLY N 32 GLY H -26.011 ? ? . . . DHN 33 VAL N 33 VAL H -8.144 ? ? . . . DHN 34 ARG N 34 ARG H -28.625 ? ? . . . DHN 36 GLU N 36 GLU H -0.182 ? ? . . . DHN 37 ARG N 37 ARG H 2.554 ? ? . . . DHN 40 ALA N 40 ALA H 9.116 ? ? . . . DHN 41 ASP N 41 ASP H -10.00 ? ? . . . DHN 44 LEU N 44 LEU H 12.823 ? ? . . . DHN 45 GLY N 45 GLY H -18.475 ? ? . . . DHN 47 ALA N 47 ALA H 26.558 ? ? . . . DHN 49 THR N 49 THR H 14.950 ? ? . . . DHN 51 GLU N 51 GLU H -17.078 ? ? . . . DHN 52 THR N 52 THR H -5.044 ? ? . . . DHN 53 VAL N 53 VAL H -14.586 ? ? . . . DHN 55 ALA N 55 ALA H -17.685 ? ? . . . DHN 56 ALA N 56 ALA H 1.7 ? ? . . . DHN 57 TYR N 57 TYR H -28.078 ? ? . . . DHN 58 GLN N 58 GLN H -6.138 ? ? . . . DHN 59 HIS N 59 HIS H -6.685 ? ? . . . DHN 62 ASP N 62 ASP H -11.60 ? ? . . . DHN 63 LYS N 63 LYS H -7.414 ? ? . . . DHN 64 LEU N 64 LEU H -12.033 ? ? . . . DHN 65 VAL N 65 VAL H -7.475 ? ? . . . DHN 66 ALA N 66 ALA H -20.602 ? ? . . . DHN 67 GLU N 67 GLU H -13.796 ? ? . . . DHN 68 LYS N 68 LYS H -21.60 ? ? . . . DHN 69 GLY N 69 GLY H -10.210 ? ? . . . DHN 70 TYR N 70 TYR H -19.022 ? ? . . . DHN 72 SER N 72 SER H 33.122 ? ? . . . DHN 73 TRP N 73 TRP H 22.60 ? ? . . . DHN 74 ASP N 74 ASP H 15.000 ? ? . . . DHN 75 VAL N 75 VAL H -3.525 ? ? . . . DHN 76 ILE N 76 ILE H -21.64 ? ? . . . DHN 77 SER N 77 SER H -23.945 ? ? . . . DHN 78 LEU N 78 LEU H 42.20 ? ? . . . DHN 81 ASP N 81 ASP H 26.619 ? ? . . . DHN 82 ASN N 82 ASN H -5.00 ? ? . . . DHN 87 ALA N 87 ALA H -2.066 ? ? . . . DHN 90 GLU N 90 GLU H -3.099 ? ? . . . DHN 91 LYS N 91 LYS H -3.586 ? ? . . . DHN 106 PHE N 106 PHE H -21.453 ? ? . . . DHN 107 VAL N 107 VAL H -15.801 ? ? . . . DHN 108 GLU N 108 GLU H -6.685 ? ? . . . DHN 109 GLY N 109 GLY H -17.868 ? ? . . . DHN 110 ALA N 110 ALA H -12.823 ? ? . . . DHN 111 GLY N 111 GLY H -22.20 ? ? . . . DHN 112 LEU N 112 LEU H -5.713 ? ? . . . DHN 116 HIS N 116 HIS H 1.276 ? ? . . . DHN 117 ILE N 117 ILE H -5.000 ? ? . . . DHN 118 GLY N 118 GLY H -8.448 ? ? . . . DHN 119 ASP N 119 ASP H -24.000 ? ? . . . DHN 120 GLU N 120 GLU H 14.160 ? ? . . . DHN 121 VAL N 121 VAL H -0.182 ? ? . . . DHN 123 GLN N 123 GLN H -13.735 ? ? . . . DHN 125 LEU N 125 LEU H -23.884 ? ? . . . DHN 126 CYS N 126 CYS H -12.519 ? ? . . . DHN 127 GLU N 127 GLU H -10.028 ? ? . . . DHN 128 LYS N 128 LYS H 2.309 ? ? . . . DHN 129 ASN N 129 ASN H -17.746 ? ? . . . DHN 130 ASP N 130 ASP H -2.370 ? ? . . . DHN 131 LEU N 131 LEU H -16.409 ? ? . . . DHN 145 GLY N 145 GLY H 0.912 ? ? . . . DHN 146 SER N 146 SER H -12.094 ? ? . . . DHN 147 GLU N 147 GLU H -19.387 ? ? . . . DHN 149 ASN N 149 ASN H 13.613 ? ? . . . DHN 152 ALA N 152 ALA H -22.851 ? ? . . . DHN 153 ILE N 153 ILE H -7.597 ? ? . . . DHN 154 ARG N 154 ARG H 12.155 ? ? . . . DHN 155 ILE N 155 ILE H 36.404 ? ? . . . DHN 160 GLU N 160 GLU H -11.729 ? ? . . . DHN 161 GLY N 161 GLY H -9.663 ? ? . . . DHN 168 GLY N 168 GLY H 2.492 ? ? . . . DHN 169 ASP N 169 ASP H -22.000 ? ? . . . DHN 170 ASP N 170 ASP H 27.470 ? ? . . . DHN 171 ILE N 171 ILE H -7.779 ? ? . . . DHN 172 ALA N 172 ALA H -12.2 ? ? . . . DHN 173 SER N 173 SER H -17.807 ? ? . . . DHN 174 ALA N 174 ALA H -4.497 ? ? . . . DHN 175 TYR N 175 TYR H -1.215 ? ? . . . DHN 178 LEU N 178 LEU H -11.182 ? ? . . . DHN 179 ALA N 179 ALA H -14.039 ? ? . . . DHN 16 TRP NE1 16 TRP HE1 -21.207 ? ? . . . DHN 38 TRP NE1 38 TRP HE1 -7.00 ? ? . . . DHN 73 TRP NE1 73 TRP HE1 21.80 ? ? . . . DHN 141 TRP NE1 141 TRP HE1 -6.709 ? ? . . . stop_ save_ save_RDC_list_2 _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $sample_4 stop_ _Details . _Sample_conditions_label $Ex-cond_1 _Spectrometer_frequency_1H 600 _Text_data_format . _Text_data . loop_ _Residual_dipolar_coupling_ID _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name _Residual_dipolar_coupling_value _Atom_one_mol_system_component_name _Atom_two_mol_system_component_name _Residual_dipolar_coupling_min_value _Residual_dipolar_coupling_max_value _Residual_dipolar_coupling_value_error DHN 6 PHE N 6 PHE H 8.57 ? ? . . . DHN 7 SER N 7 SER H 11.79 ? ? . . . DHN 32 GLY N 32 GLY H -19.02 ? ? . . . DHN 33 VAL N 33 VAL H -5.00 ? ? . . . DHN 34 ARG N 34 ARG H -17.01 ? ? . . . DHN 35 PHE N 35 PHE H 12.00 ? ? . . . DHN 44 LEU N 44 LEU H 6.20 ? ? . . . DHN 49 THR N 49 THR H 4.80 ? ? . . . DHN 51 GLU N 51 GLU H -9.36 ? ? . . . DHN 60 ALA N 60 ALA H -5.47 ? ? . . . DHN 63 LYS N 63 LYS H -3.40 ? ? . . . DHN 68 LYS N 68 LYS H -7.00 ? ? . . . DHN 69 GLY N 69 GLY H -5.6 ? ? . . . DHN 70 TYR N 70 TYR H -14.28 ? ? . . . DHN 72 SER N 72 SER H 15.98 ? ? . . . DHN 73 TRP N 73 TRP H 10.0 ? ? . . . DHN 74 ASP N 74 ASP H 8.00 ? ? . . . DHN 81 ASP N 81 ASP H 15.00 ? ? . . . DHN 82 ASN N 82 ASN H -4.50 ? ? . . . DHN 109 GLY N 109 GLY H -9.72 ? ? . . . DHN 111 GLY N 111 GLY H -17.01 ? ? . . . DHN 113 PHE N 113 PHE H 9.11 ? ? . . . DHN 117 ILE N 117 ILE H 4.62 ? ? . . . DHN 122 PHE N 122 PHE H -11.67 ? ? . . . DHN 123 GLN N 123 GLN H -8.00 ? ? . . . DHN 125 LEU N 125 LEU H -18.83 ? ? . . . DHN 131 LEU N 131 LEU H -10.00 ? ? . . . DHN 145 GLY N 145 GLY H -0.00 ? ? . . . DHN 146 SER N 146 SER H -9.11 ? ? . . . DHN 152 ALA N 152 ALA H -18.29 ? ? . . . DHN 153 ILE N 153 ILE H -16.89 ? ? . . . DHN 154 ARG N 154 ARG H 1.94 ? ? . . . DHN 155 ILE N 155 ILE H 18.90 ? ? . . . DHN 156 PHE N 156 PHE H 20.41 ? ? . . . DHN 161 GLY N 161 GLY H 5.40 ? ? . . . DHN 168 GLY N 168 GLY H 0.61 ? ? . . . DHN 172 ALA N 172 ALA H -8.0 ? ? . . . DHN 173 SER N 173 SER H -10.69 ? ? . . . DHN 179 ALA N 179 ALA H -11.0 ? ? . . . DHN 38 TRP NE1 38 TRP HE1 -7.7 ? ? . . . DHN 73 TRP NE1 73 TRP HE1 8.5 ? ? . . . DHN 141 TRP NE1 141 TRP HE1 -1.1 ? ? . . . stop_ save_