data_5571 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N assignment of the oxidized form of flavodoxin from Desulfovibrio vulgaris (Hildenborough) ; _BMRB_accession_number 5571 _BMRB_flat_file_name bmr5571.str _Entry_type original _Submission_date 2002-10-29 _Accession_date 2002-10-29 _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 Yalloway Gary N. . 2 Lohr Frank . . 3 Wienk Hans L. . 4 Mayhew Stephen G. . 5 Hrovat Andrea . . 6 Knauf Martin A. . 7 Ruterjans Heinz . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 796 "13C chemical shifts" 657 "15N chemical shifts" 175 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-03-18 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 5540 'reduced form.' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: 1H, 13C and 15N assignment of the hydroquinone form of flavodoxin from Desulfovibrio vulgaris (Hildenborough) and comparison of the chemical shift differences with respect to the oxidized state ; _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 Yalloway Gary N. . 2 Lohr Frank . . 3 Wienk Hans L. . 4 Mayhew Stephen G. . 5 Hrovat Andrea . . 6 Knauf Martin A. . 7 Ruterjans Heinz . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 25 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 257 _Page_last 258 _Year 2003 _Details . loop_ _Keyword assignment hydroquinone flavodoxin 'chemical shift differences' oxidized stop_ save_ ################################## # Molecular system description # ################################## save_system_flavodoxin _Saveframe_category molecular_system _Mol_system_name 'flavodoxin monomer' _Abbreviation_common flavodoxin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'flavodoxin monomer' $flavodoxin '[1,3,5,10-15N4]flavin mononucleotide' $FMN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not reported' _Database_query_date . _Details 'Oxidation state.' save_ ######################## # Monomeric polymers # ######################## save_flavodoxin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common flavodoxin _Abbreviation_common Fld _Molecular_mass 16300 _Mol_thiol_state 'not reported' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 148 _Mol_residue_sequence ; MPKALIVYGSTTGNTEYTAE TIARELADAGYEVDSRDAAS VEAGGLFEGFDLVLLGCSTW GDDSIELQDDFIPLFDSLEE TGAQGRKVACFGCGDSSYEY FCGAVDAIEEKLKNLGAEIV QDGLRIDGDPRAARDDIVGW AHDVRGAI ; loop_ _Residue_seq_code _Residue_label 1 MET 2 PRO 3 LYS 4 ALA 5 LEU 6 ILE 7 VAL 8 TYR 9 GLY 10 SER 11 THR 12 THR 13 GLY 14 ASN 15 THR 16 GLU 17 TYR 18 THR 19 ALA 20 GLU 21 THR 22 ILE 23 ALA 24 ARG 25 GLU 26 LEU 27 ALA 28 ASP 29 ALA 30 GLY 31 TYR 32 GLU 33 VAL 34 ASP 35 SER 36 ARG 37 ASP 38 ALA 39 ALA 40 SER 41 VAL 42 GLU 43 ALA 44 GLY 45 GLY 46 LEU 47 PHE 48 GLU 49 GLY 50 PHE 51 ASP 52 LEU 53 VAL 54 LEU 55 LEU 56 GLY 57 CYS 58 SER 59 THR 60 TRP 61 GLY 62 ASP 63 ASP 64 SER 65 ILE 66 GLU 67 LEU 68 GLN 69 ASP 70 ASP 71 PHE 72 ILE 73 PRO 74 LEU 75 PHE 76 ASP 77 SER 78 LEU 79 GLU 80 GLU 81 THR 82 GLY 83 ALA 84 GLN 85 GLY 86 ARG 87 LYS 88 VAL 89 ALA 90 CYS 91 PHE 92 GLY 93 CYS 94 GLY 95 ASP 96 SER 97 SER 98 TYR 99 GLU 100 TYR 101 PHE 102 CYS 103 GLY 104 ALA 105 VAL 106 ASP 107 ALA 108 ILE 109 GLU 110 GLU 111 LYS 112 LEU 113 LYS 114 ASN 115 LEU 116 GLY 117 ALA 118 GLU 119 ILE 120 VAL 121 GLN 122 ASP 123 GLY 124 LEU 125 ARG 126 ILE 127 ASP 128 GLY 129 ASP 130 PRO 131 ARG 132 ALA 133 ALA 134 ARG 135 ASP 136 ASP 137 ILE 138 VAL 139 GLY 140 TRP 141 ALA 142 HIS 143 ASP 144 VAL 145 ARG 146 GLY 147 ALA 148 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-09 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 15724 Flavodoxin 99.32 147 100.00 100.00 2.40e-99 BMRB 15725 Flavodoxin 99.32 147 100.00 100.00 2.40e-99 BMRB 15904 Flavodoxin 99.32 147 100.00 100.00 2.40e-99 BMRB 16579 Flavodoxin 99.32 147 100.00 100.00 2.40e-99 BMRB 5540 flavodoxin 100.00 148 100.00 100.00 2.25e-100 PDB 1AKQ "D95a Oxidized Flavodoxin Mutant From D. Vulgaris" 99.32 147 99.32 99.32 2.18e-98 PDB 1AKR "G61a Oxidized Flavodoxin Mutant" 99.32 147 99.32 99.32 1.26e-98 PDB 1AKT "G61n Oxidized Flavodoxin Mutant" 99.32 147 99.32 99.32 1.12e-98 PDB 1AKU "D95a Hydroquinone Flavodoxin Mutant From D. Vulgaris" 99.32 147 99.32 99.32 2.18e-98 PDB 1AKV "D95a Semiquinone Flavodoxin Mutant From D. Vulgaris" 99.32 147 99.32 99.32 2.18e-98 PDB 1AKW "G61l Oxidized Flavodoxin Mutant" 99.32 147 99.32 99.32 5.06e-98 PDB 1AZL "G61v Flavodoxin Mutant From Desulfovibrio Vulgaris" 99.32 147 99.32 99.32 2.90e-98 PDB 1BU5 "X-Ray Crystal Structure Of The Desulfovibrio Vulgaris (Hildenborough) Apoflavodoxin-Riboflavin Complex" 99.32 147 100.00 100.00 2.40e-99 PDB 1C7E "D95e Hydroquinone Flavodoxin Mutant From D. Vulgaris" 99.32 147 99.32 100.00 8.08e-99 PDB 1C7F "D95e Oxidized Flavodoxin Mutant From D. Vulgaris" 99.32 147 99.32 100.00 8.08e-99 PDB 1F4P "Y98w Flavodoxin Mutant 1.5a (D. Vulgaris)" 99.32 147 99.32 100.00 1.64e-98 PDB 1FX1 "A Crystallographic Structural Study Of The Oxidation States Of Desulfovibrio Vulgaris Flavodoxin" 100.00 148 98.65 100.00 1.17e-99 PDB 1I1O "Room Temperature Crystal Structure Flavodoxin D. Vulgaris Mutant Y98h At 2.0 Ang. Resolution" 98.65 147 99.32 100.00 1.41e-97 PDB 1J8Q "Low Temperature (100k) Crystal Structure Of Flavodoxin D. Vulgaris Wild-Type At 1.35 Angstrom Resolution" 98.65 147 100.00 100.00 3.38e-98 PDB 1J9E "Low Temperature (100k) Crystal Structure Of Flavodoxin D. Vulgaris S35c Mutant At 1.44 Angstrom Resolution" 98.65 147 99.32 99.32 3.07e-97 PDB 1J9G "Low Temperature (100k) Crystal Structure Of Flavodoxin D. Vulgaris S64c Mutant, Monomer Oxidised, At 2.4 Angstrom Resolution" 98.65 147 99.32 99.32 3.07e-97 PDB 1WSB "Flavodoxin Mutant- S64c" 100.00 148 98.65 98.65 2.84e-98 PDB 1WSW "Low Temperature (100k) Crystal Structure Of Flavodoxin Mutant S64c, Dimer, Semiquinone State" 100.00 148 98.65 98.65 2.84e-98 PDB 1XT6 "S35c Flavodoxin Mutant In The Semiquinone State" 98.65 147 99.32 99.32 3.07e-97 PDB 1XYV "Low Temperature (100k) Crystal Structure Of Flavodoxin Mutant S64c, Monomer, Semiquinone State" 100.00 148 98.65 98.65 2.84e-98 PDB 1XYY "Low Temperature (100k) Crystal Structure Of Flavodoxin Mutant S64c, Homodimer, Oxidised State" 100.00 148 98.65 98.65 2.84e-98 PDB 2FX2 "Comparison Of The Crystal Structures Of A Flavodoxin In Its Three Oxidation States At Cryogenic Temperatures" 98.65 147 100.00 100.00 3.38e-98 PDB 3FX2 "Comparison Of The Crystal Structures Of A Flavodoxin In Its Three Oxidation States At Cryogenic Temperatures" 98.65 147 100.00 100.00 3.38e-98 PDB 4FX2 "Comparison Of The Crystal Structures Of A Flavodoxin In Its Three Oxidation States At Cryogenic Temperatures" 98.65 147 100.00 100.00 3.38e-98 PDB 5FX2 "Comparison Of The Crystal Structures Of A Flavodoxin In Its Three Oxidation States At Cryogenic Temperatures" 98.65 147 100.00 100.00 3.38e-98 GB AAA23367 "flavodoxin [Desulfovibrio vulgaris]" 100.00 148 100.00 100.00 2.25e-100 GB AAS97152 "flavodoxin [Desulfovibrio vulgaris str. Hildenborough]" 100.00 148 100.00 100.00 2.25e-100 GB ABM27599 "flavodoxin [Desulfovibrio vulgaris DP4]" 100.00 148 97.30 98.65 1.61e-98 GB ADP87615 "flavodoxin [Desulfovibrio vulgaris RCH1]" 100.00 148 100.00 100.00 2.25e-100 PRF 1501261A flavodoxin 100.00 148 100.00 100.00 2.25e-100 PRF 1804236A flavodoxin 100.00 148 100.00 100.00 2.25e-100 REF WP_010939949 "flavodoxin [Desulfovibrio vulgaris]" 100.00 148 100.00 100.00 2.25e-100 REF WP_011791702 "flavodoxin [Desulfovibrio vulgaris]" 100.00 148 97.30 98.65 1.61e-98 REF YP_005703253 "flavodoxin [Desulfovibrio vulgaris RCH1]" 100.00 148 100.00 100.00 2.25e-100 REF YP_011892 "flavodoxin [Desulfovibrio vulgaris str. Hildenborough]" 100.00 148 100.00 100.00 2.25e-100 REF YP_966026 "flavodoxin [Desulfovibrio vulgaris DP4]" 100.00 148 97.30 98.65 1.61e-98 SP P00323 "RecName: Full=Flavodoxin [Desulfovibrio vulgaris str. Hildenborough]" 100.00 148 100.00 100.00 2.25e-100 stop_ save_ ############# # Ligands # ############# save_FMN _Saveframe_category ligand _Mol_type non-polymer _Name_common "FMN (FLAVIN MONONUCLEOTIDE)" _BMRB_code . _PDB_code FMN _Molecular_mass 456.344 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue May 17 10:58:44 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N1 N1 N . 0 . ? C2 C2 C . 0 . ? O2 O2 O . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? O4 O4 O . 0 . ? C4A C4A C . 0 . ? N5 N5 N . 0 . ? C5A C5A C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C7M C7M C . 0 . ? C8 C8 C . 0 . ? C8M C8M C . 0 . ? C9 C9 C . 0 . ? C9A C9A C . 0 . ? N10 N10 N . 0 . ? C10 C10 C . 0 . ? C1' C1' C . 0 . ? C2' C2' C . 0 . ? O2' O2' O . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C5' C5' C . 0 . ? O5' O5' O . 0 . ? P P P . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? HN3 HN3 H . 0 . ? H6 H6 H . 0 . ? HM71 HM71 H . 0 . ? HM72 HM72 H . 0 . ? HM73 HM73 H . 0 . ? HM81 HM81 H . 0 . ? HM82 HM82 H . 0 . ? HM83 HM83 H . 0 . ? H9 H9 H . 0 . ? H1'1 H1'1 H . 0 . ? H1'2 H1'2 H . 0 . ? H2' H2' H . 0 . ? HO2' HO2' H . 0 . ? H3' H3' H . 0 . ? HO3' HO3' H . 0 . ? H4' H4' H . 0 . ? HO4' HO4' H . 0 . ? H5'1 H5'1 H . 0 . ? H5'2 H5'2 H . 0 . ? HOP2 HOP2 H . 0 . ? HOP3 HOP3 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N1 C2 ? ? DOUB N1 C10 ? ? DOUB C2 O2 ? ? SING C2 N3 ? ? SING N3 C4 ? ? SING N3 HN3 ? ? DOUB C4 O4 ? ? SING C4 C4A ? ? DOUB C4A N5 ? ? SING C4A C10 ? ? SING N5 C5A ? ? DOUB C5A C6 ? ? SING C5A C9A ? ? SING C6 C7 ? ? SING C6 H6 ? ? SING C7 C7M ? ? DOUB C7 C8 ? ? SING C7M HM71 ? ? SING C7M HM72 ? ? SING C7M HM73 ? ? SING C8 C8M ? ? SING C8 C9 ? ? SING C8M HM81 ? ? SING C8M HM82 ? ? SING C8M HM83 ? ? DOUB C9 C9A ? ? SING C9 H9 ? ? SING C9A N10 ? ? SING N10 C10 ? ? SING N10 C1' ? ? SING C1' C2' ? ? SING C1' H1'1 ? ? SING C1' H1'2 ? ? SING C2' O2' ? ? SING C2' C3' ? ? SING C2' H2' ? ? SING O2' HO2' ? ? SING C3' O3' ? ? SING C3' C4' ? ? SING C3' H3' ? ? SING O3' HO3' ? ? SING C4' O4' ? ? SING C4' C5' ? ? SING C4' H4' ? ? SING O4' HO4' ? ? SING C5' O5' ? ? SING C5' H5'1 ? ? SING C5' H5'2 ? ? SING O5' P ? ? DOUB P O1P ? ? SING P O2P ? ? SING P O3P ? ? SING O2P HOP2 ? ? SING O3P HOP3 ? ? 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 _Strain _Plasmid $flavodoxin . 882 Bacteria . Desulfovibrio vulgaris Hildenborough pDKFl300 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 $flavodoxin '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 $flavodoxin . mM 2.5 5 '[U-90% 13C; U-90% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_Aurelia _Saveframe_category software _Name Aurelia _Version 2.7.5 _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_(HCA)CO(CA)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name (HCA)CO(CA)NH _Sample_label $sample_1 save_ save_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_(H)CC(CO)NH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name (H)CC(CO)NH-TOCSY _Sample_label $sample_1 save_ save_H(CC)(CO)NH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name H(CC)(CO)NH-TOCSY _Sample_label $sample_1 save_ save_TOCSY-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY-HSQC _Sample_label $sample_1 save_ save_2D_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name (HCA)CO(CA)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name (H)CC(CO)NH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name H(CC)(CO)NH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.1 pH temperature 300 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 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 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_CSR_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'flavodoxin monomer' _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 . 2 PRO HA H 4.34 0.02 1 2 . 2 PRO HB2 H 2.13 0.02 2 3 . 2 PRO HB3 H 1.23 0.02 2 4 . 2 PRO HG2 H 1.59 0.02 2 5 . 2 PRO HG3 H 1.11 0.02 2 6 . 2 PRO HD2 H 3.17 0.02 2 7 . 2 PRO HD3 H 2.55 0.02 2 8 . 2 PRO C C 172 0.1 1 9 . 2 PRO CA C 61.4 0.1 1 10 . 2 PRO CB C 32.6 0.1 1 11 . 2 PRO CG C 26.3 0.1 1 12 . 2 PRO CD C 49.3 0.1 1 13 . 2 PRO N N 53.2 0.1 1 14 . 3 LYS H H 10.19 0.02 1 15 . 3 LYS HA H 5.5 0.02 1 16 . 3 LYS HB2 H 2.05 0.02 2 17 . 3 LYS HB3 H 1.81 0.02 2 18 . 3 LYS HG2 H 1.55 0.02 2 19 . 3 LYS HG3 H 1.5 0.02 2 20 . 3 LYS HD2 H 1.57 0.02 2 21 . 3 LYS HD3 H 1.52 0.02 2 22 . 3 LYS HE2 H 2.69 0.02 1 23 . 3 LYS HE3 H 2.69 0.02 1 24 . 3 LYS C C 175.8 0.1 1 25 . 3 LYS CA C 55.6 0.1 1 26 . 3 LYS CB C 36 0.1 1 27 . 3 LYS CG C 24.9 0.1 1 28 . 3 LYS CD C 29.1 0.1 1 29 . 3 LYS CE C 41.3 0.1 1 30 . 3 LYS N N 122.3 0.1 1 31 . 4 ALA H H 9.47 0.02 1 32 . 4 ALA HA H 6.04 0.02 1 33 . 4 ALA HB H 1.21 0.02 1 34 . 4 ALA C C 173.8 0.1 1 35 . 4 ALA CA C 49.6 0.1 1 36 . 4 ALA CB C 22.9 0.1 1 37 . 4 ALA N N 126.7 0.1 1 38 . 5 LEU H H 8.15 0.02 1 39 . 5 LEU HA H 4.97 0.02 1 40 . 5 LEU HB2 H 0.89 0.02 2 41 . 5 LEU HB3 H -0.85 0.02 2 42 . 5 LEU HG H 1.04 0.02 1 43 . 5 LEU HD1 H 0.59 0.02 2 44 . 5 LEU HD2 H 0.5 0.02 2 45 . 5 LEU C C 174.6 0.1 1 46 . 5 LEU CA C 52.6 0.1 1 47 . 5 LEU CB C 42.6 0.1 1 48 . 5 LEU CG C 27.1 0.1 1 49 . 5 LEU CD1 C 27 0.1 2 50 . 5 LEU CD2 C 21.1 0.1 2 51 . 5 LEU N N 124.8 0.1 1 52 . 6 ILE H H 9.15 0.02 1 53 . 6 ILE HA H 5.39 0.02 1 54 . 6 ILE HB H 1.89 0.02 1 55 . 6 ILE HG12 H 1.52 0.02 2 56 . 6 ILE HG13 H 1.04 0.02 2 57 . 6 ILE HG2 H 1.1 0.02 1 58 . 6 ILE HD1 H 0.74 0.02 1 59 . 6 ILE C C 174.8 0.1 1 60 . 6 ILE CA C 59.6 0.1 1 61 . 6 ILE CB C 40.4 0.1 1 62 . 6 ILE CG1 C 27.6 0.1 2 63 . 6 ILE CG2 C 17.9 0.1 2 64 . 6 ILE CD1 C 14.7 0.1 1 65 . 6 ILE N N 125.8 0.1 1 66 . 7 VAL H H 8.78 0.02 1 67 . 7 VAL HA H 5.57 0.02 1 68 . 7 VAL HB H 1.93 0.02 1 69 . 7 VAL HG1 H 0.72 0.02 2 70 . 7 VAL HG2 H 0.84 0.02 2 71 . 7 VAL C C 174.9 0.1 1 72 . 7 VAL CA C 59.9 0.1 1 73 . 7 VAL CB C 34.1 0.1 1 74 . 7 VAL CG1 C 21.5 0.1 2 75 . 7 VAL CG2 C 21.1 0.1 2 76 . 7 VAL N N 125.4 0.1 1 77 . 8 TYR H H 7.82 0.02 1 78 . 8 TYR HA H 6.31 0.02 1 79 . 8 TYR HB2 H 2.55 0.02 1 80 . 8 TYR HB3 H 2.55 0.02 1 81 . 8 TYR HD1 H 6.57 0.02 1 82 . 8 TYR HE1 H 6.72 0.02 1 83 . 8 TYR C C 172.8 0.1 1 84 . 8 TYR CA C 53.8 0.1 1 85 . 8 TYR CB C 41.9 0.1 1 86 . 8 TYR CG C 127.4 0.1 1 87 . 8 TYR CD1 C 133.4 0.1 1 88 . 8 TYR CE1 C 118 0.1 1 89 . 8 TYR CZ C 160.6 0.1 1 90 . 8 TYR N N 120.6 0.1 1 91 . 9 GLY H H 8.4 0.02 1 92 . 9 GLY HA2 H 5.06 0.02 2 93 . 9 GLY HA3 H 3.56 0.02 2 94 . 9 GLY C C 172.6 0.1 1 95 . 9 GLY CA C 44.9 0.1 1 96 . 9 GLY N N 110 0.1 1 97 . 10 SER H H 9.25 0.02 1 98 . 10 SER HA H 5.28 0.02 1 99 . 10 SER HB2 H 3.99 0.02 2 100 . 10 SER HB3 H 3.51 0.02 2 101 . 10 SER HG H 7.75 0.02 1 102 . 10 SER C C 174.1 0.1 1 103 . 10 SER CA C 56.9 0.1 1 104 . 10 SER CB C 67.1 0.1 1 105 . 10 SER N N 118 0.1 1 106 . 11 THR H H 11.63 0.02 1 107 . 11 THR HA H 4.41 0.02 1 108 . 11 THR HB H 4.34 0.02 1 109 . 11 THR HG2 H 0.93 0.02 1 110 . 11 THR C C 175.5 0.1 1 111 . 11 THR CA C 65.4 0.1 1 112 . 11 THR CB C 69.6 0.1 1 113 . 11 THR CG2 C 22.4 0.1 1 114 . 11 THR N N 131.4 0.1 1 115 . 12 THR H H 9.62 0.02 1 116 . 12 THR HA H 4.89 0.02 1 117 . 12 THR HB H 4.66 0.02 1 118 . 12 THR HG1 H 8.38 0.02 2 119 . 12 THR HG2 H 1.46 0.02 1 120 . 12 THR C C 174.9 0.1 1 121 . 12 THR CA C 60.4 0.1 1 122 . 12 THR CB C 68.9 0.1 1 123 . 12 THR CG2 C 23 0.1 1 124 . 12 THR N N 114.2 0.1 1 125 . 13 GLY H H 7.58 0.02 1 126 . 13 GLY HA2 H 4.54 0.02 2 127 . 13 GLY HA3 H 3.92 0.02 2 128 . 13 GLY C C 177.1 0.1 1 129 . 13 GLY CA C 45.8 0.1 1 130 . 13 GLY N N 110 0.1 1 131 . 14 ASN H H 9.81 0.02 1 132 . 14 ASN HA H 4.79 0.02 1 133 . 14 ASN HB2 H 3.51 0.02 2 134 . 14 ASN HB3 H 3 0.02 2 135 . 14 ASN HD21 H 8.85 0.02 2 136 . 14 ASN HD22 H 6.85 0.02 2 137 . 14 ASN C C 179 0.1 1 138 . 14 ASN CA C 57.1 0.1 1 139 . 14 ASN CB C 35.8 0.1 1 140 . 14 ASN CG C 175.2 0.1 1 141 . 14 ASN N N 127.8 0.1 1 142 . 14 ASN ND2 N 114.7 0.1 1 143 . 15 THR H H 11.99 0.02 1 144 . 15 THR HA H 3.82 0.02 1 145 . 15 THR HB H 4.26 0.02 1 146 . 15 THR HG1 H 6.34 0.02 2 147 . 15 THR HG2 H 1.12 0.02 1 148 . 15 THR C C 176.4 0.1 1 149 . 15 THR CA C 68 0.1 1 150 . 15 THR CB C 66.9 0.1 1 151 . 15 THR CG2 C 22.7 0.1 1 152 . 15 THR N N 127.7 0.1 1 153 . 16 GLU H H 7.26 0.02 1 154 . 16 GLU HA H 2.94 0.02 1 155 . 16 GLU HB2 H 1.99 0.02 2 156 . 16 GLU HB3 H 1.88 0.02 2 157 . 16 GLU HG2 H 1.95 0.02 2 158 . 16 GLU HG3 H 1.91 0.02 2 159 . 16 GLU C C 176.3 0.1 1 160 . 16 GLU CA C 59.8 0.1 1 161 . 16 GLU CB C 29.2 0.1 1 162 . 16 GLU CG C 35.4 0.1 1 163 . 16 GLU N N 121.6 0.1 1 164 . 17 TYR H H 8.19 0.02 1 165 . 17 TYR HA H 4.1 0.02 1 166 . 17 TYR HB2 H 3.28 0.02 2 167 . 17 TYR HB3 H 3.17 0.02 2 168 . 17 TYR HD1 H 6.87 0.02 1 169 . 17 TYR HE1 H 6.52 0.02 1 170 . 17 TYR C C 179.2 0.1 1 171 . 17 TYR CA C 61.3 0.1 1 172 . 17 TYR CB C 37.5 0.1 1 173 . 17 TYR CG C 129.3 0.1 1 174 . 17 TYR CD1 C 132.7 0.1 1 175 . 17 TYR CE1 C 118.4 0.1 1 176 . 17 TYR CZ C 160.3 0.1 1 177 . 17 TYR N N 121 0.1 1 178 . 18 THR H H 8.04 0.02 1 179 . 18 THR HA H 3.3 0.02 1 180 . 18 THR HB H 4.35 0.02 1 181 . 18 THR HG1 H 0.87 0.02 2 182 . 18 THR HG2 H 0.84 0.02 1 183 . 18 THR C C 174.6 0.1 1 184 . 18 THR CA C 68.1 0.1 1 185 . 18 THR CB C 67.6 0.1 1 186 . 18 THR CG2 C 21.9 0.1 1 187 . 18 THR N N 120 0.1 1 188 . 19 ALA H H 8.29 0.02 1 189 . 19 ALA HA H 3.44 0.02 1 190 . 19 ALA HB H 1.24 0.02 1 191 . 19 ALA C C 178.4 0.1 1 192 . 19 ALA CA C 55.4 0.1 1 193 . 19 ALA CB C 19 0.1 1 194 . 19 ALA N N 123.7 0.1 1 195 . 20 GLU H H 8.1 0.02 1 196 . 20 GLU HA H 3.86 0.02 1 197 . 20 GLU HB2 H 1.96 0.02 2 198 . 20 GLU HB3 H 1.83 0.02 2 199 . 20 GLU HG2 H 2.24 0.02 2 200 . 20 GLU HG3 H 2.08 0.02 2 201 . 20 GLU C C 179.1 0.1 1 202 . 20 GLU CA C 59 0.1 1 203 . 20 GLU CB C 29.4 0.1 1 204 . 20 GLU CG C 35.9 0.1 1 205 . 20 GLU CD C 182.7 0.1 1 206 . 20 GLU N N 118.1 0.1 1 207 . 21 THR H H 7.69 0.02 1 208 . 21 THR HA H 3.61 0.02 1 209 . 21 THR HB H 4.06 0.02 1 210 . 21 THR HG1 H 0.34 0.02 2 211 . 21 THR HG2 H 0.99 0.02 1 212 . 21 THR C C 176.6 0.1 1 213 . 21 THR CA C 66.7 0.1 1 214 . 21 THR CB C 67.9 0.1 1 215 . 21 THR CG2 C 21.1 0.1 1 216 . 21 THR N N 117.9 0.1 1 217 . 22 ILE H H 7.85 0.02 1 218 . 22 ILE HA H 3.1 0.02 1 219 . 22 ILE HB H 1.41 0.02 1 220 . 22 ILE HG12 H 1.47 0.02 2 221 . 22 ILE HG13 H 0.47 0.02 2 222 . 22 ILE HG2 H 0.62 0.02 1 223 . 22 ILE HD1 H -0.27 0.02 1 224 . 22 ILE C C 177.1 0.1 1 225 . 22 ILE CA C 66.1 0.1 1 226 . 22 ILE CB C 38.1 0.1 1 227 . 22 ILE CG1 C 29.8 0.1 1 228 . 22 ILE CG2 C 17.6 0.1 1 229 . 22 ILE CD1 C 13.3 0.1 1 230 . 22 ILE N N 122.4 0.1 1 231 . 23 ALA H H 8.68 0.02 1 232 . 23 ALA HA H 3.61 0.02 1 233 . 23 ALA HB H 1.42 0.02 1 234 . 23 ALA C C 179.4 0.1 1 235 . 23 ALA CA C 55.7 0.1 1 236 . 23 ALA CB C 18.2 0.1 1 237 . 23 ALA N N 120.8 0.1 1 238 . 24 ARG H H 7.63 0.02 1 239 . 24 ARG HA H 3.99 0.02 1 240 . 24 ARG HB2 H 1.99 0.02 2 241 . 24 ARG HB3 H 1.91 0.02 2 242 . 24 ARG HG2 H 1.7 0.02 1 243 . 24 ARG HG3 H 1.7 0.02 1 244 . 24 ARG HD2 H 3.22 0.02 1 245 . 24 ARG HD3 H 3.22 0.02 1 246 . 24 ARG HE H 7.43 0.02 1 247 . 24 ARG HH11 H 6.91 0.02 2 248 . 24 ARG HH12 H 6.47 0.02 2 249 . 24 ARG C C 178.3 0.1 1 250 . 24 ARG CA C 58.8 0.1 1 251 . 24 ARG CB C 29.7 0.1 1 252 . 24 ARG CG C 26.9 0.1 1 253 . 24 ARG CD C 42.9 0.1 1 254 . 24 ARG N N 116.8 0.1 1 255 . 24 ARG NE N 85.9 0.1 1 256 . 24 ARG NH1 N 72 0.1 2 257 . 24 ARG NH2 N 70 0.1 2 258 . 25 GLU H H 7.31 0.02 1 259 . 25 GLU HA H 3.95 0.02 1 260 . 25 GLU HB2 H 2.08 0.02 2 261 . 25 GLU HB3 H 1.93 0.02 2 262 . 25 GLU HG2 H 2.5 0.02 2 263 . 25 GLU HG3 H 2.19 0.02 2 264 . 25 GLU C C 180 0.1 1 265 . 25 GLU CA C 58.5 0.1 1 266 . 25 GLU CB C 29.4 0.1 1 267 . 25 GLU CG C 37.1 0.1 1 268 . 25 GLU CD C 181 0.1 1 269 . 25 GLU N N 117.8 0.1 1 270 . 26 LEU H H 8.13 0.02 1 271 . 26 LEU HA H 3.69 0.02 1 272 . 26 LEU HB2 H 1.62 0.02 2 273 . 26 LEU HB3 H 0.79 0.02 2 274 . 26 LEU HG H 1.42 0.02 1 275 . 26 LEU HD1 H 0.38 0.02 2 276 . 26 LEU HD2 H 0.09 0.02 2 277 . 26 LEU C C 179.5 0.1 1 278 . 26 LEU CA C 57.9 0.1 1 279 . 26 LEU CB C 40.5 0.1 1 280 . 26 LEU CG C 27.1 0.1 1 281 . 26 LEU CD1 C 25.4 0.1 2 282 . 26 LEU CD2 C 22.6 0.1 2 283 . 26 LEU N N 118.3 0.1 1 284 . 27 ALA H H 8.63 0.02 1 285 . 27 ALA HA H 4.71 0.02 1 286 . 27 ALA HB H 1.54 0.02 1 287 . 27 ALA C C 182.5 0.1 1 288 . 27 ALA CA C 54.6 0.1 1 289 . 27 ALA CB C 17.8 0.1 1 290 . 27 ALA N N 124.5 0.1 1 291 . 28 ASP H H 8.3 0.02 1 292 . 28 ASP HA H 4.5 0.02 1 293 . 28 ASP HB2 H 2.83 0.02 2 294 . 28 ASP HB3 H 2.68 0.02 2 295 . 28 ASP C C 177.2 0.1 1 296 . 28 ASP CA C 56.7 0.1 1 297 . 28 ASP CB C 40.5 0.1 1 298 . 28 ASP CG C 181 0.1 1 299 . 28 ASP N N 120.5 0.1 1 300 . 29 ALA H H 7.35 0.02 1 301 . 29 ALA HA H 4.55 0.02 1 302 . 29 ALA HB H 1.52 0.02 1 303 . 29 ALA C C 177.4 0.1 1 304 . 29 ALA CA C 51.5 0.1 1 305 . 29 ALA CB C 18.5 0.1 1 306 . 29 ALA N N 119.8 0.1 1 307 . 30 GLY H H 7.96 0.02 1 308 . 30 GLY HA2 H 4.37 0.02 2 309 . 30 GLY HA3 H 3.8 0.02 2 310 . 30 GLY C C 175.4 0.1 1 311 . 30 GLY CA C 45.2 0.1 1 312 . 30 GLY N N 105.7 0.1 1 313 . 31 TYR H H 8.17 0.02 1 314 . 31 TYR HA H 4.43 0.02 1 315 . 31 TYR HB2 H 2.62 0.02 2 316 . 31 TYR HB3 H 2.43 0.02 2 317 . 31 TYR HD1 H 6.89 0.02 1 318 . 31 TYR HE1 H 6.6 0.02 1 319 . 31 TYR C C 176.5 0.1 1 320 . 31 TYR CA C 58.5 0.1 1 321 . 31 TYR CB C 38.2 0.1 1 322 . 31 TYR CG C 131.5 0.1 1 323 . 31 TYR CD1 C 132.3 0.1 1 324 . 31 TYR CE1 C 117.7 0.1 1 325 . 31 TYR N N 120.5 0.1 1 326 . 32 GLU H H 8.45 0.02 1 327 . 32 GLU HA H 4.58 0.02 1 328 . 32 GLU HB2 H 2.15 0.02 2 329 . 32 GLU HB3 H 2.08 0.02 2 330 . 32 GLU HG2 H 2.37 0.02 2 331 . 32 GLU HG3 H 2.27 0.02 2 332 . 32 GLU C C 175.8 0.1 1 333 . 32 GLU CA C 56.2 0.1 1 334 . 32 GLU CB C 30.2 0.1 1 335 . 32 GLU CG C 36.2 0.1 1 336 . 32 GLU CD C 183.4 0.1 1 337 . 32 GLU N N 122 0.1 1 338 . 33 VAL H H 8.8 0.02 1 339 . 33 VAL HA H 4.96 0.02 1 340 . 33 VAL HB H 1.99 0.02 1 341 . 33 VAL HG1 H 0.91 0.02 2 342 . 33 VAL HG2 H 0.85 0.02 2 343 . 33 VAL C C 174.3 0.1 1 344 . 33 VAL CA C 61.5 0.1 1 345 . 33 VAL CB C 34.1 0.1 1 346 . 33 VAL CG1 C 22.2 0.1 2 347 . 33 VAL CG2 C 21.8 0.1 2 348 . 33 VAL N N 126.5 0.1 1 349 . 34 ASP H H 8.9 0.02 1 350 . 34 ASP HA H 4.93 0.02 1 351 . 34 ASP HB2 H 3 0.02 2 352 . 34 ASP HB3 H 2.71 0.02 2 353 . 34 ASP C C 174.1 0.1 1 354 . 34 ASP CA C 52.6 0.1 1 355 . 34 ASP CB C 43 0.1 1 356 . 34 ASP CG C 180 0.1 1 357 . 34 ASP N N 130.7 0.1 1 358 . 35 SER H H 8.33 0.02 1 359 . 35 SER HA H 5.64 0.02 1 360 . 35 SER HB2 H 3.8 0.02 2 361 . 35 SER HB3 H 3.53 0.02 2 362 . 35 SER C C 175.1 0.1 1 363 . 35 SER CA C 56.3 0.1 1 364 . 35 SER CB C 64.2 0.1 1 365 . 35 SER N N 119.2 0.1 1 366 . 36 ARG H H 9.54 0.02 1 367 . 36 ARG HA H 4.72 0.02 1 368 . 36 ARG HB2 H 1.51 0.02 2 369 . 36 ARG HB3 H 1.35 0.02 2 370 . 36 ARG HG2 H 1.59 0.02 2 371 . 36 ARG HG3 H 1.42 0.02 2 372 . 36 ARG HD2 H 3.24 0.02 2 373 . 36 ARG HD3 H 2.7 0.02 2 374 . 36 ARG HE H 7.81 0.02 1 375 . 36 ARG C C 173.1 0.1 1 376 . 36 ARG CA C 54.1 0.1 1 377 . 36 ARG CB C 34.5 0.1 1 378 . 36 ARG CG C 26.4 0.1 1 379 . 36 ARG CD C 44.1 0.1 1 380 . 36 ARG CZ C 159.9 0.1 1 381 . 36 ARG N N 124.9 0.1 1 382 . 36 ARG NE N 85.7 0.1 1 383 . 36 ARG NH1 N 72.5 0.1 1 384 . 37 ASP H H 8.2 0.02 1 385 . 37 ASP HA H 3.45 0.02 1 386 . 37 ASP HB2 H 2.55 0.02 2 387 . 37 ASP HB3 H 2.52 0.02 2 388 . 37 ASP C C 175.8 0.1 1 389 . 37 ASP CA C 52.7 0.1 1 390 . 37 ASP CB C 41.3 0.1 1 391 . 37 ASP CG C 179.1 0.1 1 392 . 37 ASP N N 122.2 0.1 1 393 . 38 ALA H H 9.36 0.02 1 394 . 38 ALA HA H 3.62 0.02 1 395 . 38 ALA HB H 0.96 0.02 1 396 . 38 ALA C C 178 0.1 1 397 . 38 ALA CA C 54.4 0.1 1 398 . 38 ALA CB C 18.5 0.1 1 399 . 38 ALA N N 130.9 0.1 1 400 . 39 ALA H H 8.93 0.02 1 401 . 39 ALA HA H 4.22 0.02 1 402 . 39 ALA HB H 1.29 0.02 1 403 . 39 ALA C C 178.7 0.1 1 404 . 39 ALA CA C 54 0.1 1 405 . 39 ALA CB C 18.7 0.1 1 406 . 39 ALA N N 118.3 0.02 1 407 . 40 SER H H 8.11 0.02 1 408 . 40 SER HA H 4.61 0.02 1 409 . 40 SER HB2 H 4.04 0.02 2 410 . 40 SER HB3 H 3.93 0.02 2 411 . 40 SER C C 174.8 0.1 1 412 . 40 SER CA C 58 0.1 1 413 . 40 SER CB C 65 0.1 1 414 . 40 SER N N 110.6 0.1 1 415 . 41 VAL H H 6.97 0.02 1 416 . 41 VAL HA H 4.62 0.02 1 417 . 41 VAL HB H 2.13 0.02 1 418 . 41 VAL HG1 H 0.78 0.02 2 419 . 41 VAL HG2 H 0.74 0.02 2 420 . 41 VAL C C 175 0.1 1 421 . 41 VAL CA C 59.7 0.1 1 422 . 41 VAL CB C 33.7 0.1 1 423 . 41 VAL CG1 C 22.3 0.1 2 424 . 41 VAL CG2 C 19.1 0.1 2 425 . 41 VAL N N 114 0.1 1 426 . 42 GLU H H 8.22 0.02 1 427 . 42 GLU HA H 4.46 0.02 1 428 . 42 GLU HB2 H 2 0.02 2 429 . 42 GLU HB3 H 1.85 0.02 2 430 . 42 GLU HG2 H 2.22 0.02 1 431 . 42 GLU HG3 H 2.22 0.02 1 432 . 42 GLU C C 176.5 0.1 1 433 . 42 GLU CA C 54.3 0.1 1 434 . 42 GLU CB C 31.2 0.1 1 435 . 42 GLU CG C 36.3 0.1 1 436 . 42 GLU N N 121.8 0.1 1 437 . 43 ALA H H 8.6 0.02 1 438 . 43 ALA HA H 3.54 0.02 1 439 . 43 ALA HB H 1.2 0.02 1 440 . 43 ALA C C 179.2 0.1 1 441 . 43 ALA CA C 55.3 0.1 1 442 . 43 ALA CB C 20 0.1 1 443 . 43 ALA N N 124.4 0.1 1 444 . 44 GLY H H 8.29 0.02 1 445 . 44 GLY HA2 H 3.67 0.02 2 446 . 44 GLY HA3 H 3.53 0.02 2 447 . 44 GLY C C 176.5 0.1 1 448 . 44 GLY CA C 47.8 0.1 1 449 . 44 GLY N N 102.8 0.1 1 450 . 45 GLY H H 8.96 0.02 1 451 . 45 GLY HA2 H 3.98 0.02 2 452 . 45 GLY HA3 H 3.82 0.02 2 453 . 45 GLY C C 176.5 0.1 1 454 . 45 GLY CA C 46.4 0.1 1 455 . 45 GLY N N 116.7 0.1 1 456 . 46 LEU H H 7.55 0.02 1 457 . 46 LEU HA H 4.07 0.02 1 458 . 46 LEU HB2 H 1.93 0.02 2 459 . 46 LEU HB3 H 1.1 0.02 2 460 . 46 LEU HG H 1.63 0.02 1 461 . 46 LEU HD1 H 0.77 0.02 2 462 . 46 LEU HD2 H 1.03 0.02 2 463 . 46 LEU C C 176.8 0.1 1 464 . 46 LEU CA C 58.1 0.1 1 465 . 46 LEU CB C 42.1 0.1 1 466 . 46 LEU CG C 27 0.1 1 467 . 46 LEU CD1 C 27.3 0.1 2 468 . 46 LEU CD2 C 22 0.1 2 469 . 46 LEU N N 120.8 0.1 1 470 . 47 PHE H H 8.53 0.02 1 471 . 47 PHE HA H 4.88 0.02 1 472 . 47 PHE HB2 H 3.33 0.02 2 473 . 47 PHE HB3 H 3.14 0.02 2 474 . 47 PHE HD1 H 6.73 0.02 1 475 . 47 PHE HE1 H 6.99 0.02 1 476 . 47 PHE HZ H 6.95 0.02 1 477 . 47 PHE C C 176.4 0.1 1 478 . 47 PHE CA C 54.1 0.1 1 479 . 47 PHE CB C 36.6 0.1 1 480 . 47 PHE CG C 140.8 0.1 1 481 . 47 PHE CD1 C 130 0.1 1 482 . 47 PHE CE1 C 131.1 0.1 1 483 . 47 PHE CZ C 127.9 0.1 1 484 . 47 PHE N N 110.2 0.1 1 485 . 48 GLU H H 7.58 0.02 1 486 . 48 GLU HA H 4.07 0.02 1 487 . 48 GLU HB2 H 2.08 0.02 2 488 . 48 GLU HB3 H 2.04 0.02 2 489 . 48 GLU HG2 H 2.35 0.02 2 490 . 48 GLU HG3 H 2.28 0.02 2 491 . 48 GLU C C 177.8 0.1 1 492 . 48 GLU CA C 58.1 0.1 1 493 . 48 GLU CB C 28.9 0.1 1 494 . 48 GLU CG C 35.9 0.1 1 495 . 48 GLU CD C 183.1 0.1 1 496 . 48 GLU N N 118.1 0.1 1 497 . 49 GLY H H 8.47 0.02 1 498 . 49 GLY HA2 H 3.93 0.02 2 499 . 49 GLY HA3 H 3.6 0.02 2 500 . 49 GLY C C 174.2 0.1 1 501 . 49 GLY CA C 45 0.1 1 502 . 49 GLY N N 109.4 0.1 1 503 . 50 PHE H H 7.59 0.02 1 504 . 50 PHE HA H 4.46 0.02 1 505 . 50 PHE HB2 H 2.98 0.02 2 506 . 50 PHE HB3 H 2.8 0.02 2 507 . 50 PHE HD1 H 7.01 0.02 1 508 . 50 PHE HE1 H 7.54 0.02 2 509 . 50 PHE HZ H 7.44 0.1 1 510 . 50 PHE C C 175.2 0.1 1 511 . 50 PHE CA C 59.6 0.1 1 512 . 50 PHE CB C 40.3 0.1 1 513 . 50 PHE CG C 140.2 0.1 1 514 . 50 PHE CD1 C 132.8 0.1 1 515 . 50 PHE CE1 C 132 0.1 1 516 . 50 PHE CZ C 130.7 0.1 1 517 . 50 PHE N N 116.8 0.1 1 518 . 51 ASP H H 8.69 0.02 1 519 . 51 ASP HA H 4.64 0.02 1 520 . 51 ASP HB2 H 2.89 0.02 2 521 . 51 ASP HB3 H 2.68 0.02 2 522 . 51 ASP C C 175.2 0.1 1 523 . 51 ASP CA C 56.6 0.1 1 524 . 51 ASP CB C 42.9 0.1 1 525 . 51 ASP CG C 179.7 0.1 1 526 . 51 ASP N N 121.1 0.1 1 527 . 52 LEU H H 7.77 0.02 1 528 . 52 LEU HA H 4.91 0.02 1 529 . 52 LEU HB2 H 1.5 0.02 2 530 . 52 LEU HB3 H 1.48 0.02 2 531 . 52 LEU HG H 1.26 0.02 1 532 . 52 LEU HD1 H 0.57 0.02 2 533 . 52 LEU HD2 H 0.68 0.02 2 534 . 52 LEU C C 173.8 0.1 1 535 . 52 LEU CA C 53.8 0.1 1 536 . 52 LEU CB C 46.1 0.1 1 537 . 52 LEU CG C 27.6 0.1 1 538 . 52 LEU CD1 C 25.7 0.1 2 539 . 52 LEU CD2 C 21.6 0.1 2 540 . 52 LEU N N 118.9 0.1 1 541 . 53 VAL H H 8.58 0.02 1 542 . 53 VAL HA H 4.82 0.02 1 543 . 53 VAL HB H 1.49 0.02 1 544 . 53 VAL HG1 H 0.46 0.02 2 545 . 53 VAL HG2 H -0.07 0.02 2 546 . 53 VAL C C 173.5 0.1 1 547 . 53 VAL CA C 60.6 0.1 1 548 . 53 VAL CB C 34.4 0.1 1 549 . 53 VAL CG1 C 20.6 0.1 2 550 . 53 VAL CG2 C 19.9 0.1 2 551 . 53 VAL N N 126.7 0.1 1 552 . 54 LEU H H 9.47 0.02 1 553 . 54 LEU HA H 5.97 0.02 1 554 . 54 LEU HB2 H 2.14 0.02 2 555 . 54 LEU HB3 H 1.52 0.02 2 556 . 54 LEU HG H 1.55 0.02 1 557 . 54 LEU HD1 H 0.79 0.02 2 558 . 54 LEU HD2 H 0.99 0.02 2 559 . 54 LEU C C 175.4 0.1 1 560 . 54 LEU CA C 52.4 0.1 1 561 . 54 LEU CB C 44.5 0.1 1 562 . 54 LEU CG C 27.6 0.1 1 563 . 54 LEU CD1 C 27.3 0.1 2 564 . 54 LEU CD2 C 24.2 0.1 2 565 . 54 LEU N N 125.5 0.1 1 566 . 55 LEU H H 8.31 0.02 1 567 . 55 LEU HA H 5.5 0.02 1 568 . 55 LEU HB2 H 2.06 0.02 2 569 . 55 LEU HB3 H 1.5 0.02 2 570 . 55 LEU HG H 1.66 0.02 1 571 . 55 LEU HD1 H 1.06 0.02 2 572 . 55 LEU HD2 H 1.02 0.02 2 573 . 55 LEU C C 174.5 0.1 1 574 . 55 LEU CA C 52.7 0.1 1 575 . 55 LEU CB C 45 0.1 1 576 . 55 LEU CG C 27.2 0.1 1 577 . 55 LEU CD1 C 26.8 0.1 2 578 . 55 LEU CD2 C 24.2 0.1 2 579 . 55 LEU N N 121 0.1 1 580 . 56 GLY H H 8.92 0.02 1 581 . 56 GLY HA2 H 4.33 0.02 2 582 . 56 GLY HA3 H 1.55 0.02 2 583 . 56 GLY C C 172.9 0.1 1 584 . 56 GLY CA C 42.6 0.1 1 585 . 56 GLY N N 109.9 0.1 1 586 . 57 CYS H H 7.94 0.1 1 587 . 57 CYS HA H 4.95 0.02 1 588 . 57 CYS HB2 H 2.04 0.02 2 589 . 57 CYS HB3 H 1.64 0.02 2 590 . 57 CYS HG H 2.77 0.02 1 591 . 57 CYS C C 172.9 0.1 1 592 . 57 CYS CA C 59 0.1 1 593 . 57 CYS CB C 30.3 0.1 1 594 . 57 CYS N N 119.5 0.1 1 595 . 58 SER H H 7.49 0.02 1 596 . 58 SER HA H 5.06 0.02 1 597 . 58 SER HB2 H 4.46 0.02 2 598 . 58 SER HB3 H 4 0.02 2 599 . 58 SER HG H 8.52 0.02 1 600 . 58 SER C C 174 0.1 1 601 . 58 SER CA C 56.3 0.1 1 602 . 58 SER CB C 63.9 0.1 1 603 . 58 SER N N 119.3 0.1 1 604 . 59 THR H H 6.02 0.02 1 605 . 59 THR HA H 4.39 0.02 1 606 . 59 THR HB H 3.25 0.02 1 607 . 59 THR HG1 H 6.16 0.02 2 608 . 59 THR HG2 H 1.3 0.02 1 609 . 59 THR C C 171 0.1 1 610 . 59 THR CA C 63.4 0.1 1 611 . 59 THR CB C 70.4 0.1 1 612 . 59 THR CG2 C 22.7 0.1 1 613 . 59 THR N N 111 0.1 1 614 . 60 TRP H H 8.6 0.02 1 615 . 60 TRP HA H 2.9 0.02 1 616 . 60 TRP HB2 H 3.22 0.02 2 617 . 60 TRP HB3 H 2.03 0.02 2 618 . 60 TRP HD1 H 6.28 0.02 1 619 . 60 TRP HE1 H 10.63 0.02 2 620 . 60 TRP HE3 H 7.04 0.02 2 621 . 60 TRP HZ2 H 8.2 0.02 2 622 . 60 TRP HZ3 H 7.16 0.02 2 623 . 60 TRP HH2 H 7.23 0.02 1 624 . 60 TRP C C 174.5 0.1 1 625 . 60 TRP CA C 56.3 0.1 1 626 . 60 TRP CB C 30 0.1 1 627 . 60 TRP CG C 112 0.1 1 628 . 60 TRP CD1 C 125.2 0.1 2 629 . 60 TRP CD2 C 128.4 0.1 2 630 . 60 TRP CE2 C 138.5 0.1 2 631 . 60 TRP CE3 C 119.3 0.1 2 632 . 60 TRP CZ2 C 114.9 0.1 2 633 . 60 TRP CZ3 C 122.1 0.1 2 634 . 60 TRP CH2 C 123.9 0.1 1 635 . 60 TRP N N 129.8 0.1 1 636 . 60 TRP NE1 N 128.4 0.1 1 637 . 61 GLY H H 8.51 0.02 1 638 . 61 GLY HA2 H 5.01 0.02 2 639 . 61 GLY HA3 H 3.74 0.02 2 640 . 61 GLY C C 174.6 0.1 1 641 . 61 GLY CA C 45.3 0.1 1 642 . 61 GLY N N 111.1 0.1 1 643 . 62 ASP H H 8.83 0.02 1 644 . 62 ASP HA H 4.96 0.02 1 645 . 62 ASP HB2 H 2.98 0.02 2 646 . 62 ASP HB3 H 2.79 0.02 2 647 . 62 ASP C C 176 0.1 1 648 . 62 ASP CA C 55.8 0.1 1 649 . 62 ASP CB C 40.7 0.1 1 650 . 62 ASP CG C 179.8 0.1 1 651 . 62 ASP N N 123.5 0.1 1 652 . 63 ASP H H 9.22 0.02 1 653 . 63 ASP HA H 4.76 0.02 1 654 . 63 ASP HB2 H 2.87 0.02 2 655 . 63 ASP HB3 H 2.79 0.02 2 656 . 63 ASP C C 175.1 0.1 1 657 . 63 ASP CA C 54.9 0.1 1 658 . 63 ASP CB C 40.8 0.1 1 659 . 63 ASP N N 122.7 0.1 1 660 . 64 SER H H 7.8 0.02 1 661 . 64 SER HA H 4.56 0.02 1 662 . 64 SER HB2 H 3.93 0.02 2 663 . 64 SER HB3 H 3.83 0.02 2 664 . 64 SER C C 172.9 0.1 1 665 . 64 SER CA C 57.2 0.1 1 666 . 64 SER CB C 64.2 0.1 1 667 . 64 SER N N 111 0.1 1 668 . 65 ILE H H 8.21 0.02 1 669 . 65 ILE HA H 4.14 0.02 1 670 . 65 ILE HB H 1.59 0.02 1 671 . 65 ILE HG12 H 1.28 0.02 2 672 . 65 ILE HG13 H 0.84 0.02 2 673 . 65 ILE HG2 H 0.61 0.02 1 674 . 65 ILE HD1 H 0.55 0.02 1 675 . 65 ILE C C 175.4 0.1 1 676 . 65 ILE CA C 61.8 0.1 1 677 . 65 ILE CB C 38.2 0.1 1 678 . 65 ILE CG1 C 28.4 0.1 1 679 . 65 ILE CG2 C 16.6 0.1 1 680 . 65 ILE CD1 C 13 0.1 1 681 . 65 ILE N N 118.7 0.1 1 682 . 66 GLU H H 7.61 0.02 1 683 . 66 GLU HA H 4.57 0.02 1 684 . 66 GLU HB2 H 1.91 0.02 2 685 . 66 GLU HB3 H 1.33 0.02 2 686 . 66 GLU HG2 H 2.35 0.02 2 687 . 66 GLU HG3 H 2.23 0.02 2 688 . 66 GLU C C 175.2 0.1 1 689 . 66 GLU CA C 53.6 0.1 1 690 . 66 GLU CB C 32.3 0.1 1 691 . 66 GLU CG C 36.1 0.1 1 692 . 66 GLU CD C 183 0.1 1 693 . 66 GLU N N 125 0.1 1 694 . 67 LEU H H 8.76 0.02 1 695 . 67 LEU HA H 3.97 0.02 1 696 . 67 LEU HB2 H 1.54 0.02 2 697 . 67 LEU HB3 H 1.44 0.02 2 698 . 67 LEU HG H 1.43 0.02 1 699 . 67 LEU HD1 H 0.38 0.02 2 700 . 67 LEU HD2 H 0.27 0.02 2 701 . 67 LEU C C 174.8 0.1 1 702 . 67 LEU CA C 55.1 0.1 1 703 . 67 LEU CB C 41.9 0.1 1 704 . 67 LEU CG C 29.2 0.1 1 705 . 67 LEU CD1 C 24.4 0.1 2 706 . 67 LEU CD2 C 24.1 0.1 2 707 . 67 LEU N N 123.8 0.1 1 708 . 68 GLN H H 6 0.02 1 709 . 68 GLN HA H 3.38 0.02 1 710 . 68 GLN HB2 H 2.44 0.02 2 711 . 68 GLN HB3 H 2 0.02 2 712 . 68 GLN HG2 H 2.37 0.02 2 713 . 68 GLN HG3 H 2.23 0.02 2 714 . 68 GLN HE21 H 7.55 0.02 2 715 . 68 GLN HE22 H 6.77 0.02 2 716 . 68 GLN C C 177.5 0.1 1 717 . 68 GLN CA C 58.8 0.1 1 718 . 68 GLN CB C 27.3 0.1 1 719 . 68 GLN CG C 33.2 0.1 1 720 . 68 GLN CD C 178.8 0.1 1 721 . 68 GLN N N 119.6 0.1 1 722 . 68 GLN NE2 N 108.9 0.1 1 723 . 69 ASP H H 7.64 0.02 1 724 . 69 ASP HA H 3.94 0.02 1 725 . 69 ASP HB2 H 2.41 0.02 2 726 . 69 ASP HB3 H 2.23 0.02 2 727 . 69 ASP C C 178 0.1 1 728 . 69 ASP CA C 58.4 0.1 1 729 . 69 ASP CB C 41.4 0.1 1 730 . 69 ASP CG C 179.1 0.1 1 731 . 69 ASP N N 120.7 0.1 1 732 . 70 ASP H H 7.57 0.02 1 733 . 70 ASP HA H 4.4 0.02 1 734 . 70 ASP HB2 H 3.19 0.02 2 735 . 70 ASP HB3 H 2.4 0.02 2 736 . 70 ASP C C 175.9 0.1 1 737 . 70 ASP CA C 56.4 0.1 1 738 . 70 ASP CB C 41.3 0.1 1 739 . 70 ASP CG C 179.6 0.1 1 740 . 70 ASP N N 113 0.1 1 741 . 71 PHE H H 7.99 0.02 1 742 . 71 PHE HA H 3.88 0.02 1 743 . 71 PHE HB2 H 3.32 0.02 2 744 . 71 PHE HB3 H 2.9 0.02 2 745 . 71 PHE HD1 H 7.06 0.02 1 746 . 71 PHE HE1 H 7.11 0.02 1 747 . 71 PHE HZ H 7.11 0.02 1 748 . 71 PHE C C 176.4 0.1 1 749 . 71 PHE CA C 58.6 0.1 1 750 . 71 PHE CB C 43.5 0.1 1 751 . 71 PHE CG C 141.5 0.1 1 752 . 71 PHE CD1 C 132.7 0.1 1 753 . 71 PHE CE1 C 130.1 0.1 1 754 . 71 PHE CZ C 128.7 0.1 1 755 . 71 PHE N N 120 0.1 1 756 . 72 ILE H H 7.16 0.02 1 757 . 72 ILE HA H 3.67 0.02 1 758 . 72 ILE HB H 1.93 0.02 1 759 . 72 ILE HG12 H 1.68 0.02 2 760 . 72 ILE HG13 H 0.9 0.02 2 761 . 72 ILE HG2 H 0.93 0.02 1 762 . 72 ILE HD1 H 0.91 0.02 1 763 . 72 ILE C C 173.9 0.1 1 764 . 72 ILE CA C 68.6 0.1 1 765 . 72 ILE CB C 36.3 0.1 1 766 . 72 ILE CG1 C 30.7 0.1 1 767 . 72 ILE CG2 C 17 0.1 1 768 . 72 ILE CD1 C 13.5 0.1 1 769 . 72 ILE N N 117.9 0.1 1 770 . 73 PRO HA H 4.36 0.02 1 771 . 73 PRO HB2 H 2.28 0.02 2 772 . 73 PRO HB3 H 1.75 0.02 2 773 . 73 PRO HG2 H 2.07 0.02 2 774 . 73 PRO HG3 H 1.92 0.02 2 775 . 73 PRO HD2 H 3.62 0.02 2 776 . 73 PRO HD3 H 3.53 0.02 2 777 . 73 PRO C C 179.4 0.1 1 778 . 73 PRO CA C 65.8 0.1 1 779 . 73 PRO CB C 30.7 0.1 1 780 . 73 PRO CG C 28.3 0.1 1 781 . 73 PRO CD C 49.4 0.1 1 782 . 73 PRO N N 133.8 0.1 1 783 . 74 LEU H H 6.85 0.02 1 784 . 74 LEU HA H 3.78 0.02 1 785 . 74 LEU HB2 H 1.2 0.02 2 786 . 74 LEU HB3 H 1.1 0.02 2 787 . 74 LEU HG H 1.02 0.02 1 788 . 74 LEU HD1 H 0.24 0.02 2 789 . 74 LEU HD2 H 0.51 0.02 2 790 . 74 LEU C C 177.7 0.1 1 791 . 74 LEU CA C 57.3 0.1 1 792 . 74 LEU CB C 40.4 0.1 1 793 . 74 LEU CG C 27 0.1 1 794 . 74 LEU CD1 C 26.2 0.1 2 795 . 74 LEU CD2 C 23.2 0.1 2 796 . 74 LEU N N 118.2 0.1 1 797 . 75 PHE H H 8.26 0.02 1 798 . 75 PHE HA H 3.93 0.02 1 799 . 75 PHE HB2 H 3.43 0.02 2 800 . 75 PHE HB3 H 3.01 0.02 2 801 . 75 PHE HD1 H 7.25 0.02 2 802 . 75 PHE HD2 H 7.31 0.02 2 803 . 75 PHE HZ H 7.36 0.02 1 804 . 75 PHE C C 179.3 0.1 1 805 . 75 PHE CA C 62 0.1 1 806 . 75 PHE CB C 40.1 0.1 1 807 . 75 PHE CG C 138.2 0.1 1 808 . 75 PHE CD1 C 132.1 0.1 2 809 . 75 PHE CD2 C 131.5 0.1 2 810 . 75 PHE CZ C 130.2 0.1 1 811 . 75 PHE N N 118.7 0.1 1 812 . 76 ASP H H 8.95 0.02 1 813 . 76 ASP HA H 4.31 0.02 1 814 . 76 ASP HB2 H 2.72 0.02 1 815 . 76 ASP HB3 H 2.72 0.02 1 816 . 76 ASP C C 176.8 0.1 1 817 . 76 ASP CA C 56.9 0.1 1 818 . 76 ASP CB C 40.2 0.1 1 819 . 76 ASP CG C 178 0.1 1 820 . 76 ASP N N 120.2 0.1 1 821 . 77 SER H H 7.38 0.02 1 822 . 77 SER HA H 4.86 0.02 1 823 . 77 SER HB2 H 4 0.02 2 824 . 77 SER HB3 H 3.53 0.02 2 825 . 77 SER C C 175.9 0.1 1 826 . 77 SER CA C 57.2 0.1 1 827 . 77 SER CB C 63.6 0.1 1 828 . 77 SER N N 113.1 0.1 1 829 . 78 LEU H H 7.09 0.02 1 830 . 78 LEU HA H 3.85 0.02 1 831 . 78 LEU HB2 H 1.63 0.02 2 832 . 78 LEU HB3 H 1.2 0.02 2 833 . 78 LEU HG H 2.04 0.02 1 834 . 78 LEU HD1 H 0.81 0.02 2 835 . 78 LEU HD2 H 0.85 0.02 2 836 . 78 LEU C C 178.8 0.1 1 837 . 78 LEU CA C 57.3 0.1 1 838 . 78 LEU CB C 42.7 0.1 1 839 . 78 LEU CG C 26.7 0.1 1 840 . 78 LEU CD1 C 24.5 0.1 1 841 . 78 LEU CD2 C 24.5 0.1 1 842 . 78 LEU N N 122.7 0.1 1 843 . 79 GLU H H 10.27 0.02 1 844 . 79 GLU HA H 4.01 0.02 1 845 . 79 GLU HB2 H 2.09 0.02 2 846 . 79 GLU HB3 H 2.02 0.02 2 847 . 79 GLU HG2 H 2.43 0.02 2 848 . 79 GLU HG3 H 2.32 0.02 2 849 . 79 GLU C C 177.1 0.1 1 850 . 79 GLU CA C 59.8 0.1 1 851 . 79 GLU CB C 29.1 0.1 1 852 . 79 GLU CG C 36.8 0.1 1 853 . 79 GLU CD C 183.6 0.1 1 854 . 79 GLU N N 120.5 0.1 1 855 . 80 GLU H H 8.06 0.02 1 856 . 80 GLU HA H 4.53 0.02 1 857 . 80 GLU HB2 H 2.29 0.02 2 858 . 80 GLU HB3 H 1.84 0.02 2 859 . 80 GLU HG2 H 2.22 0.02 1 860 . 80 GLU HG3 H 2.22 0.02 1 861 . 80 GLU C C 178.3 0.1 1 862 . 80 GLU CA C 56.3 0.1 1 863 . 80 GLU CB C 30.1 0.1 1 864 . 80 GLU CG C 36 0.1 1 865 . 80 GLU CD C 183.9 0.1 1 866 . 80 GLU N N 116.8 0.1 1 867 . 81 THR H H 7.29 0.02 1 868 . 81 THR HA H 4.25 0.02 1 869 . 81 THR HB H 2.53 0.02 1 870 . 81 THR HG1 H 4.4 0.02 2 871 . 81 THR HG2 H 1.03 0.02 1 872 . 81 THR C C 175.2 0.1 1 873 . 81 THR CA C 63.6 0.1 1 874 . 81 THR CB C 70.8 0.1 1 875 . 81 THR CG2 C 22.6 0.1 1 876 . 81 THR N N 109.2 0.1 1 877 . 82 GLY H H 8.06 0.02 1 878 . 82 GLY HA2 H 4.26 0.02 2 879 . 82 GLY HA3 H 3.9 0.02 2 880 . 82 GLY C C 175.6 0.1 1 881 . 82 GLY CA C 46.3 0.1 1 882 . 82 GLY N N 108.6 0.1 1 883 . 83 ALA H H 8.36 0.02 1 884 . 83 ALA HA H 4 0.02 1 885 . 83 ALA HB H 1.37 0.02 1 886 . 83 ALA C C 177.1 0.1 1 887 . 83 ALA CA C 54 0.1 1 888 . 83 ALA CB C 19 0.1 1 889 . 83 ALA N N 122 0.1 1 890 . 84 GLN H H 8.06 0.02 1 891 . 84 GLN HA H 3.69 0.02 1 892 . 84 GLN HB2 H 2.18 0.02 2 893 . 84 GLN HB3 H 2.06 0.02 2 894 . 84 GLN HG2 H 2.54 0.02 2 895 . 84 GLN HG3 H 2.43 0.02 2 896 . 84 GLN HE21 H 7.57 0.02 2 897 . 84 GLN HE22 H 6.92 0.02 2 898 . 84 GLN C C 177.8 0.1 1 899 . 84 GLN CA C 58.7 0.1 1 900 . 84 GLN CB C 27.7 0.1 1 901 . 84 GLN CG C 33.8 0.1 1 902 . 84 GLN CD C 180.4 0.1 1 903 . 84 GLN N N 117.2 0.1 1 904 . 84 GLN NE2 N 111.3 0.1 1 905 . 85 GLY H H 8.46 0.02 1 906 . 85 GLY HA2 H 4.16 0.02 2 907 . 85 GLY HA3 H 3.8 0.02 2 908 . 85 GLY C C 172.8 0.1 1 909 . 85 GLY CA C 45.6 0.1 1 910 . 85 GLY N N 114.6 0.1 1 911 . 86 ARG H H 8.06 0.02 1 912 . 86 ARG HA H 4.4 0.02 1 913 . 86 ARG HB2 H 1.91 0.02 2 914 . 86 ARG HB3 H 1.79 0.02 2 915 . 86 ARG HG2 H 1.85 0.02 2 916 . 86 ARG HG3 H 1.51 0.02 2 917 . 86 ARG HD2 H 3.63 0.02 2 918 . 86 ARG HD3 H 3.16 0.02 2 919 . 86 ARG HE H 6.78 0.02 1 920 . 86 ARG C C 175.1 0.1 1 921 . 86 ARG CA C 53.5 0.1 1 922 . 86 ARG CB C 30.8 0.1 1 923 . 86 ARG CG C 25.9 0.1 1 924 . 86 ARG CD C 41.6 0.1 1 925 . 86 ARG CZ C 160.2 0.1 1 926 . 86 ARG N N 122.8 0.1 1 927 . 86 ARG NE N 83.2 0.1 1 928 . 86 ARG NH1 N 72.8 0.1 1 929 . 87 LYS H H 8.62 0.02 1 930 . 87 LYS HA H 5 0.02 1 931 . 87 LYS HB2 H 2.39 0.02 2 932 . 87 LYS HB3 H 1.53 0.02 2 933 . 87 LYS HG2 H 1.73 0.02 2 934 . 87 LYS HG3 H 1.45 0.02 2 935 . 87 LYS HD2 H 1.75 0.02 2 936 . 87 LYS HD3 H 1.73 0.02 2 937 . 87 LYS HE2 H 3.13 0.02 1 938 . 87 LYS HE3 H 3.13 0.02 1 939 . 87 LYS C C 175.6 0.1 1 940 . 87 LYS CA C 56.7 0.1 1 941 . 87 LYS CB C 31.8 0.1 1 942 . 87 LYS CG C 26 0.1 1 943 . 87 LYS CD C 29.4 0.1 1 944 . 87 LYS CE C 42.3 0.1 1 945 . 87 LYS N N 126.2 0.1 1 946 . 88 VAL H H 8.76 0.02 1 947 . 88 VAL HA H 6.05 0.02 1 948 . 88 VAL HB H 1.83 0.02 1 949 . 88 VAL HG1 H 0.76 0.02 2 950 . 88 VAL HG2 H 0.79 0.02 2 951 . 88 VAL C C 174.8 0.1 1 952 . 88 VAL CA C 58.1 0.1 1 953 . 88 VAL CB C 36.6 0.1 1 954 . 88 VAL CG1 C 21.7 0.1 1 955 . 88 VAL CG2 C 21.7 0.1 1 956 . 88 VAL N N 119.9 0.1 1 957 . 89 ALA H H 8.56 0.02 1 958 . 89 ALA HA H 4.97 0.02 1 959 . 89 ALA HB H 1.55 0.02 1 960 . 89 ALA C C 176.3 0.1 1 961 . 89 ALA CA C 52.4 0.1 1 962 . 89 ALA CB C 23.2 0.1 1 963 . 89 ALA N N 121.2 0.1 1 964 . 90 CYS H H 10.08 0.02 1 965 . 90 CYS HA H 6.05 0.02 1 966 . 90 CYS HB2 H 2.91 0.02 2 967 . 90 CYS HB3 H 2.87 0.02 2 968 . 90 CYS HG H 1.48 0.02 1 969 . 90 CYS C C 172.2 0.1 1 970 . 90 CYS CA C 57.5 0.1 1 971 . 90 CYS CB C 32.3 0.1 1 972 . 90 CYS N N 118.1 0.1 1 973 . 91 PHE H H 8.85 0.02 1 974 . 91 PHE HA H 5.55 0.02 1 975 . 91 PHE HB2 H 2.41 0.02 2 976 . 91 PHE HB3 H 2.31 0.02 2 977 . 91 PHE HD1 H 6.77 0.02 1 978 . 91 PHE HE1 H 7.07 0.02 1 979 . 91 PHE HZ H 6.85 0.1 1 980 . 91 PHE C C 173.9 0.1 1 981 . 91 PHE CA C 54.5 0.1 1 982 . 91 PHE CB C 43.8 0.1 1 983 . 91 PHE CG C 139.7 0.1 1 984 . 91 PHE CD1 C 132.6 0.1 1 985 . 91 PHE CE1 C 130.3 0.1 1 986 . 91 PHE CZ C 128.1 0.1 1 987 . 91 PHE N N 114.4 0.1 1 988 . 92 GLY H H 8.39 0.02 1 989 . 92 GLY HA2 H 3.88 0.02 2 990 . 92 GLY HA3 H 3.57 0.02 2 991 . 92 GLY C C 170.2 0.1 1 992 . 92 GLY CA C 46.6 0.1 1 993 . 92 GLY N N 102.5 0.1 1 994 . 93 CYS H H 5.66 0.02 1 995 . 93 CYS HA H 5.11 0.02 1 996 . 93 CYS HB2 H 3.93 0.02 2 997 . 93 CYS HB3 H 2.6 0.02 2 998 . 93 CYS HG H 1.42 0.02 1 999 . 93 CYS C C 175.2 0.1 1 1000 . 93 CYS CA C 58.7 0.1 1 1001 . 93 CYS CB C 29.5 0.1 1 1002 . 93 CYS N N 114.4 0.1 1 1003 . 94 GLY H H 8.93 0.02 1 1004 . 94 GLY HA2 H 5.23 0.02 2 1005 . 94 GLY HA3 H 4.41 0.02 2 1006 . 94 GLY C C 173.7 0.1 1 1007 . 94 GLY CA C 46.3 0.1 1 1008 . 94 GLY N N 112.7 0.1 1 1009 . 95 ASP H H 9.55 0.02 1 1010 . 95 ASP HA H 5.67 0.02 1 1011 . 95 ASP HB2 H 3.03 0.02 1 1012 . 95 ASP HB3 H 3.03 0.02 1 1013 . 95 ASP C C 176.3 0.1 1 1014 . 95 ASP CA C 53.8 0.1 1 1015 . 95 ASP CB C 43.9 0.1 1 1016 . 95 ASP CG C 179.9 0.1 1 1017 . 95 ASP N N 124.5 0.1 1 1018 . 96 SER H H 9.27 0.02 1 1019 . 96 SER HA H 3.83 0.02 1 1020 . 96 SER HB2 H 3.72 0.02 2 1021 . 96 SER HB3 H 2.68 0.02 2 1022 . 96 SER C C 174.8 0.1 1 1023 . 96 SER CA C 60.2 0.1 1 1024 . 96 SER CB C 61.4 0.1 1 1025 . 96 SER N N 123.8 0.1 1 1026 . 97 SER H H 9.15 0.02 1 1027 . 97 SER HA H 4.16 0.02 1 1028 . 97 SER HB2 H 3.62 0.02 2 1029 . 97 SER HB3 H 3.52 0.02 2 1030 . 97 SER C C 174.9 0.1 1 1031 . 97 SER CA C 60.4 0.1 1 1032 . 97 SER CB C 62.7 0.1 1 1033 . 97 SER N N 119.1 0.1 1 1034 . 98 TYR H H 7.69 0.02 1 1035 . 98 TYR HA H 4.06 0.02 1 1036 . 98 TYR HB2 H 3.06 0.02 2 1037 . 98 TYR HB3 H 2.61 0.02 2 1038 . 98 TYR HD1 H 6.98 0.02 1 1039 . 98 TYR HE1 H 6 0.1 1 1040 . 98 TYR C C 175 0.1 1 1041 . 98 TYR CA C 58.3 0.1 1 1042 . 98 TYR CB C 38.1 0.1 1 1043 . 98 TYR CG C 130.4 0.1 1 1044 . 98 TYR CD1 C 133.4 0.1 1 1045 . 98 TYR CE1 C 116.1 0.1 1 1046 . 98 TYR N N 121.4 0.1 1 1047 . 99 GLU H H 8.41 0.02 1 1048 . 99 GLU HA H 3.78 0.02 1 1049 . 99 GLU HB2 H 1.81 0.02 2 1050 . 99 GLU HB3 H 1.52 0.02 2 1051 . 99 GLU HG2 H 1.88 0.02 2 1052 . 99 GLU HG3 H 1.67 0.02 2 1053 . 99 GLU C C 177.2 0.1 1 1054 . 99 GLU CA C 58.7 0.1 1 1055 . 99 GLU CB C 29.5 0.1 1 1056 . 99 GLU CG C 35.2 0.1 1 1057 . 99 GLU CD C 182.9 0.1 1 1058 . 99 GLU N N 120.3 0.1 1 1059 . 100 TYR H H 8.49 0.02 1 1060 . 100 TYR HA H 4.86 0.02 1 1061 . 100 TYR HB2 H 3.24 0.02 2 1062 . 100 TYR HB3 H 2.92 0.02 2 1063 . 100 TYR HD1 H 7.21 0.02 1 1064 . 100 TYR HE1 H 6.81 0.02 1 1065 . 100 TYR C C 178.2 0.1 1 1066 . 100 TYR CA C 55.4 0.1 1 1067 . 100 TYR CB C 36 0.1 1 1068 . 100 TYR CG C 131.4 0.1 1 1069 . 100 TYR CD1 C 133.5 0.1 1 1070 . 100 TYR CE1 C 118 0.1 1 1071 . 100 TYR CZ C 161.5 0.1 1 1072 . 100 TYR N N 117.4 0.1 1 1073 . 101 PHE H H 8.44 0.02 1 1074 . 101 PHE HA H 4.97 0.02 1 1075 . 101 PHE HB2 H 3.29 0.02 2 1076 . 101 PHE HB3 H 2.91 0.02 2 1077 . 101 PHE HD1 H 7.16 0.02 1 1078 . 101 PHE HE1 H 7.21 0.02 1 1079 . 101 PHE HZ H 6.92 0.1 1 1080 . 101 PHE C C 176.3 0.1 1 1081 . 101 PHE CA C 57.1 0.1 1 1082 . 101 PHE CB C 38.3 0.1 1 1083 . 101 PHE CG C 138.4 0.1 1 1084 . 101 PHE CD1 C 132 0.1 1 1085 . 101 PHE CE1 C 131.2 0.1 1 1086 . 101 PHE CZ C 130 0.1 1 1087 . 101 PHE N N 128 0.1 1 1088 . 102 CYS H H 9.76 0.02 1 1089 . 102 CYS HA H 3.64 0.02 1 1090 . 102 CYS HB2 H 2.58 0.02 2 1091 . 102 CYS HB3 H 1.76 0.02 2 1092 . 102 CYS HG H 0.34 0.02 1 1093 . 102 CYS C C 175.6 0.1 1 1094 . 102 CYS CA C 62.3 0.1 1 1095 . 102 CYS CB C 25.3 0.1 1 1096 . 102 CYS N N 122.8 0.1 1 1097 . 103 GLY H H 7.33 0.02 1 1098 . 103 GLY HA2 H 4.03 0.02 2 1099 . 103 GLY HA3 H 3.37 0.02 2 1100 . 103 GLY C C 174.7 0.1 1 1101 . 103 GLY CA C 47.4 0.1 1 1102 . 103 GLY N N 102.4 0.1 1 1103 . 104 ALA H H 8.81 0.02 1 1104 . 104 ALA HA H 3.64 0.02 1 1105 . 104 ALA HB H 0.96 0.02 1 1106 . 104 ALA C C 178.8 0.1 1 1107 . 104 ALA CA C 55.2 0.1 1 1108 . 104 ALA CB C 20.5 0.1 1 1109 . 104 ALA N N 122.2 0.1 1 1110 . 105 VAL H H 7.16 0.02 1 1111 . 105 VAL HA H 3.18 0.02 1 1112 . 105 VAL HB H 1.93 0.02 1 1113 . 105 VAL HG1 H 0.62 0.02 2 1114 . 105 VAL HG2 H 0.57 0.02 2 1115 . 105 VAL C C 177.3 0.1 1 1116 . 105 VAL CA C 66.6 0.1 1 1117 . 105 VAL CB C 31.2 0.1 1 1118 . 105 VAL CG1 C 21.5 0.1 2 1119 . 105 VAL CG2 C 20.9 0.1 2 1120 . 105 VAL N N 115.3 0.1 1 1121 . 106 ASP H H 6.81 0.02 1 1122 . 106 ASP HA H 4.21 0.02 1 1123 . 106 ASP HB2 H 2.8 0.02 2 1124 . 106 ASP HB3 H 2.75 0.02 2 1125 . 106 ASP C C 178.2 0.1 1 1126 . 106 ASP CA C 57.4 0.1 1 1127 . 106 ASP CB C 40.1 0.1 1 1128 . 106 ASP CG C 179.4 0.1 1 1129 . 106 ASP N N 116.5 0.1 1 1130 . 107 ALA H H 7.64 0.02 1 1131 . 107 ALA HA H 4.16 0.02 1 1132 . 107 ALA HB H 1.31 0.02 1 1133 . 107 ALA C C 181.1 0.1 1 1134 . 107 ALA CA C 55 0.1 1 1135 . 107 ALA CB C 17.7 0.1 1 1136 . 107 ALA N N 120.6 0.1 1 1137 . 108 ILE H H 8.23 0.02 1 1138 . 108 ILE HA H 3.84 0.02 1 1139 . 108 ILE HB H 1.81 0.02 1 1140 . 108 ILE HG12 H 2.01 0.02 2 1141 . 108 ILE HG13 H 0.85 0.02 2 1142 . 108 ILE HG2 H 1.06 0.02 1 1143 . 108 ILE HD1 H 0.33 0.02 1 1144 . 108 ILE C C 177.5 0.1 1 1145 . 108 ILE CA C 66.5 0.1 1 1146 . 108 ILE CB C 38.7 0.1 1 1147 . 108 ILE CG1 C 30.4 0.1 1 1148 . 108 ILE CG2 C 19.8 0.1 1 1149 . 108 ILE CD1 C 14.7 0.1 1 1150 . 108 ILE N N 119.7 0.1 1 1151 . 109 GLU H H 8.61 0.02 1 1152 . 109 GLU HA H 3.81 0.02 1 1153 . 109 GLU HB2 H 2.28 0.02 2 1154 . 109 GLU HB3 H 1.91 0.02 2 1155 . 109 GLU HG2 H 2.78 0.02 2 1156 . 109 GLU HG3 H 2.17 0.02 2 1157 . 109 GLU C C 178.6 0.1 1 1158 . 109 GLU CA C 61.3 0.1 1 1159 . 109 GLU CB C 30.3 0.1 1 1160 . 109 GLU CG C 38.9 0.1 1 1161 . 109 GLU CD C 182.2 0.1 1 1162 . 109 GLU N N 119.1 0.1 1 1163 . 110 GLU H H 8.16 0.02 1 1164 . 110 GLU HA H 4 0.02 1 1165 . 110 GLU HB2 H 2.2 0.02 2 1166 . 110 GLU HB3 H 2.11 0.02 2 1167 . 110 GLU HG2 H 2.31 0.02 1 1168 . 110 GLU HG3 H 2.31 0.02 1 1169 . 110 GLU C C 178.5 0.1 1 1170 . 110 GLU CA C 59.5 0.1 1 1171 . 110 GLU CB C 29.5 0.1 1 1172 . 110 GLU CG C 35.7 0.1 1 1173 . 110 GLU CD C 183.6 0.1 1 1174 . 110 GLU N N 117 0.1 1 1175 . 111 LYS H H 7.7 0.02 1 1176 . 111 LYS HA H 4.13 0.02 1 1177 . 111 LYS HB2 H 1.91 0.02 2 1178 . 111 LYS HB3 H 1.81 0.02 2 1179 . 111 LYS HG2 H 1.44 0.02 2 1180 . 111 LYS HG3 H 1.15 0.02 2 1181 . 111 LYS HD2 H 1.12 0.02 2 1182 . 111 LYS HD3 H 0.89 0.02 2 1183 . 111 LYS HE2 H 2.68 0.02 2 1184 . 111 LYS HE3 H 2.48 0.02 2 1185 . 111 LYS HZ H 7.46 0.02 1 1186 . 111 LYS C C 178.8 0.1 1 1187 . 111 LYS CA C 60.3 0.1 1 1188 . 111 LYS CB C 32.3 0.1 1 1189 . 111 LYS CG C 26.3 0.1 1 1190 . 111 LYS CD C 29.4 0.1 1 1191 . 111 LYS CE C 42.2 0.1 1 1192 . 111 LYS N N 119.3 0.1 1 1193 . 111 LYS NZ N 32.8 0.1 1 1194 . 112 LEU H H 8.52 0.02 1 1195 . 112 LEU HA H 3.82 0.02 1 1196 . 112 LEU HB2 H 2.13 0.02 2 1197 . 112 LEU HB3 H 1.18 0.02 2 1198 . 112 LEU HG H 1.9 0.02 1 1199 . 112 LEU HD1 H 0.81 0.02 2 1200 . 112 LEU HD2 H 0.85 0.02 2 1201 . 112 LEU C C 179.3 0.1 1 1202 . 112 LEU CA C 58.2 0.1 1 1203 . 112 LEU CB C 41.5 0.1 1 1204 . 112 LEU CG C 26.7 0.1 1 1205 . 112 LEU CD1 C 27.8 0.1 2 1206 . 112 LEU CD2 C 22.7 0.1 2 1207 . 112 LEU N N 117.3 0.1 1 1208 . 113 LYS H H 8.5 0.02 1 1209 . 113 LYS HA H 4.09 0.02 1 1210 . 113 LYS HB2 H 1.98 0.02 1 1211 . 113 LYS HB3 H 1.98 0.02 1 1212 . 113 LYS HG2 H 1.73 0.02 2 1213 . 113 LYS HG3 H 1.5 0.02 2 1214 . 113 LYS HD2 H 1.73 0.02 1 1215 . 113 LYS HD3 H 1.73 0.02 1 1216 . 113 LYS HE2 H 2.93 0.02 1 1217 . 113 LYS HE3 H 2.93 0.02 1 1218 . 113 LYS HZ H 7.71 0.02 1 1219 . 113 LYS C C 181.3 0.1 1 1220 . 113 LYS CA C 60.1 0.1 1 1221 . 113 LYS CB C 32 0.1 1 1222 . 113 LYS CG C 25.7 0.1 1 1223 . 113 LYS CD C 29.4 0.1 1 1224 . 113 LYS CE C 41.8 0.1 1 1225 . 113 LYS N N 119.8 0.1 1 1226 . 113 LYS NZ N 32.7 0.1 1 1227 . 114 ASN H H 8.02 0.02 1 1228 . 114 ASN HA H 4.55 0.02 1 1229 . 114 ASN HB2 H 3.06 0.02 2 1230 . 114 ASN HB3 H 2.91 0.02 2 1231 . 114 ASN HD21 H 7.6 0.02 2 1232 . 114 ASN HD22 H 7.08 0.02 2 1233 . 114 ASN C C 176.9 0.1 1 1234 . 114 ASN CA C 55.8 0.1 1 1235 . 114 ASN CB C 38.1 0.1 1 1236 . 114 ASN CG C 176.2 0.1 1 1237 . 114 ASN N N 120 0.1 1 1238 . 114 ASN ND2 N 112.3 0.1 1 1239 . 115 LEU H H 7.8 0.02 1 1240 . 115 LEU HA H 4.39 0.02 1 1241 . 115 LEU HB2 H 1.81 0.02 2 1242 . 115 LEU HB3 H 1.71 0.02 2 1243 . 115 LEU HG H 1.99 0.02 1 1244 . 115 LEU HD1 H 0.64 0.02 2 1245 . 115 LEU HD2 H 0.88 0.02 2 1246 . 115 LEU C C 176.8 0.1 1 1247 . 115 LEU CA C 54.8 0.1 1 1248 . 115 LEU CB C 42.1 0.1 1 1249 . 115 LEU CG C 26.1 0.1 1 1250 . 115 LEU CD1 C 26.4 0.1 2 1251 . 115 LEU CD2 C 23.1 0.1 2 1252 . 115 LEU N N 118.8 0.1 1 1253 . 116 GLY H H 7.77 0.02 1 1254 . 116 GLY HA2 H 4.3 0.02 2 1255 . 116 GLY HA3 H 3.92 0.02 2 1256 . 116 GLY C C 176.7 0.1 1 1257 . 116 GLY CA C 45.8 0.1 1 1258 . 116 GLY N N 104.7 0.1 1 1259 . 117 ALA H H 8.12 0.02 1 1260 . 117 ALA HA H 4.74 0.02 1 1261 . 117 ALA HB H 1.31 0.02 1 1262 . 117 ALA C C 175.5 0.1 1 1263 . 117 ALA CA C 52.6 0.1 1 1264 . 117 ALA CB C 20.8 0.1 1 1265 . 117 ALA N N 125.8 0.1 1 1266 . 118 GLU H H 8.81 0.02 1 1267 . 118 GLU HA H 4.46 0.02 1 1268 . 118 GLU HB2 H 1.9 0.02 2 1269 . 118 GLU HB3 H 1.73 0.02 2 1270 . 118 GLU HG2 H 2.12 0.02 2 1271 . 118 GLU HG3 H 1.94 0.02 2 1272 . 118 GLU C C 174.3 0.1 1 1273 . 118 GLU CA C 54.7 0.1 1 1274 . 118 GLU CB C 30.1 0.1 1 1275 . 118 GLU CG C 35.6 0.1 1 1276 . 118 GLU CD C 182.9 0.1 1 1277 . 118 GLU N N 122.2 0.1 1 1278 . 119 ILE H H 8.36 0.02 1 1279 . 119 ILE HA H 4.74 0.02 1 1280 . 119 ILE HB H 1.95 0.02 1 1281 . 119 ILE HG12 H 1.42 0.02 2 1282 . 119 ILE HG13 H 1.25 0.02 2 1283 . 119 ILE HG2 H 1.02 0.02 1 1284 . 119 ILE HD1 H 0.85 0.02 1 1285 . 119 ILE C C 179.5 0.1 1 1286 . 119 ILE CA C 59.8 0.1 1 1287 . 119 ILE CB C 35.4 0.1 1 1288 . 119 ILE CG1 C 27.8 0.1 1 1289 . 119 ILE CG2 C 18.4 0.1 1 1290 . 119 ILE CD1 C 12.06 0.1 1 1291 . 119 ILE N N 126.6 0.1 1 1292 . 120 VAL H H 8.83 0.02 1 1293 . 120 VAL HA H 4.11 0.02 1 1294 . 120 VAL HB H 2.16 0.02 1 1295 . 120 VAL HG1 H 1.02 0.02 2 1296 . 120 VAL HG2 H 0.79 0.02 2 1297 . 120 VAL C C 175.4 0.1 1 1298 . 120 VAL CA C 63.7 0.1 1 1299 . 120 VAL CB C 32.2 0.1 1 1300 . 120 VAL CG1 C 22.6 0.1 2 1301 . 120 VAL CG2 C 19.3 0.1 2 1302 . 120 VAL N N 123.6 0.1 1 1303 . 121 GLN H H 7.25 0.02 1 1304 . 121 GLN HA H 4.46 0.02 1 1305 . 121 GLN HB2 H 1.74 0.02 1 1306 . 121 GLN HB3 H 1.74 0.02 1 1307 . 121 GLN HG2 H 2.31 0.02 2 1308 . 121 GLN HG3 H 1.83 0.02 2 1309 . 121 GLN HE21 H 6.43 0.02 2 1310 . 121 GLN HE22 H 6.15 0.02 2 1311 . 121 GLN C C 173.1 0.1 1 1312 . 121 GLN CA C 54.3 0.1 1 1313 . 121 GLN CB C 32.5 0.1 1 1314 . 121 GLN CG C 32.9 0.1 1 1315 . 121 GLN CD C 178.2 0.1 1 1316 . 121 GLN N N 116.4 0.1 1 1317 . 121 GLN NE2 N 108.3 0.1 1 1318 . 122 ASP H H 8.55 0.02 1 1319 . 122 ASP HA H 4.55 0.02 1 1320 . 122 ASP HB2 H 2.85 0.02 2 1321 . 122 ASP HB3 H 2.7 0.02 2 1322 . 122 ASP C C 177.1 0.1 1 1323 . 122 ASP CA C 55.8 0.1 1 1324 . 122 ASP CB C 41.1 0.1 1 1325 . 122 ASP CG C 179.8 0.1 1 1326 . 122 ASP N N 123 0.1 1 1327 . 123 GLY H H 8.84 0.02 1 1328 . 123 GLY HA2 H 4.82 0.02 2 1329 . 123 GLY HA3 H 3.33 0.02 2 1330 . 123 GLY C C 173.7 0.1 1 1331 . 123 GLY CA C 47 0.1 1 1332 . 123 GLY N N 112.1 0.1 1 1333 . 124 LEU H H 7.77 0.02 1 1334 . 124 LEU HA H 4 0.02 1 1335 . 124 LEU HB2 H 0.46 0.02 2 1336 . 124 LEU HB3 H -1.28 0.02 2 1337 . 124 LEU HG H 1.01 0.02 1 1338 . 124 LEU HD1 H 0.29 0.02 2 1339 . 124 LEU HD2 H 0.56 0.02 2 1340 . 124 LEU C C 174.2 0.1 1 1341 . 124 LEU CA C 54.2 0.1 1 1342 . 124 LEU CB C 39.4 0.1 1 1343 . 124 LEU CG C 26.4 0.1 1 1344 . 124 LEU CD1 C 27 0.1 2 1345 . 124 LEU CD2 C 21.6 0.1 2 1346 . 124 LEU N N 127 0.1 1 1347 . 125 ARG H H 8.39 0.02 1 1348 . 125 ARG HA H 4.59 0.02 1 1349 . 125 ARG HB2 H 1.62 0.02 2 1350 . 125 ARG HB3 H 1.41 0.02 2 1351 . 125 ARG HG2 H 1.39 0.02 2 1352 . 125 ARG HG3 H 0.84 0.02 2 1353 . 125 ARG HD2 H 3.15 0.02 2 1354 . 125 ARG HD3 H 2.77 0.02 2 1355 . 125 ARG HE H 7.28 0.02 1 1356 . 125 ARG C C 174.8 0.1 1 1357 . 125 ARG CA C 54.7 0.1 1 1358 . 125 ARG CB C 31.4 0.1 1 1359 . 125 ARG CG C 28.6 0.1 1 1360 . 125 ARG CD C 43.1 0.1 1 1361 . 125 ARG CZ C 159.6 0.1 1 1362 . 125 ARG N N 128.3 0.1 1 1363 . 125 ARG NE N 85.5 0.1 1 1364 . 125 ARG NH1 N 72.5 0.1 2 1365 . 125 ARG NH2 N 71.2 0.1 2 1366 . 126 ILE H H 8.11 0.02 1 1367 . 126 ILE HA H 4.21 0.02 1 1368 . 126 ILE HB H 2.16 0.02 1 1369 . 126 ILE HG12 H 1.26 0.02 2 1370 . 126 ILE HG13 H 1.13 0.02 2 1371 . 126 ILE HG2 H 0.75 0.02 1 1372 . 126 ILE HD1 H 0.75 0.02 1 1373 . 126 ILE C C 173.8 0.1 1 1374 . 126 ILE CA C 59.4 0.1 1 1375 . 126 ILE CB C 38.7 0.1 1 1376 . 126 ILE CG1 C 27 0.1 1 1377 . 126 ILE CG2 C 17 0.1 1 1378 . 126 ILE CD1 C 12.7 0.1 1 1379 . 126 ILE N N 124.7 0.1 1 1380 . 127 ASP H H 8.97 0.02 1 1381 . 127 ASP HA H 5.11 0.02 1 1382 . 127 ASP HB2 H 2.97 0.02 2 1383 . 127 ASP HB3 H 2.58 0.02 2 1384 . 127 ASP C C 176.6 0.1 1 1385 . 127 ASP CA C 51.8 0.1 1 1386 . 127 ASP CB C 41.9 0.1 1 1387 . 127 ASP CG C 180.5 0.1 1 1388 . 127 ASP N N 128.1 0.1 1 1389 . 128 GLY H H 8.21 0.02 1 1390 . 128 GLY HA2 H 4.11 0.02 2 1391 . 128 GLY HA3 H 3.93 0.02 2 1392 . 128 GLY C C 174 0.1 1 1393 . 128 GLY CA C 45.2 0.1 1 1394 . 128 GLY N N 113.1 0.1 1 1395 . 129 ASP H H 8.55 0.02 1 1396 . 129 ASP HA H 4.97 0.02 1 1397 . 129 ASP HB2 H 2.84 0.02 2 1398 . 129 ASP HB3 H 2.67 0.02 2 1399 . 129 ASP C C 177.2 0.1 1 1400 . 129 ASP CA C 51.8 0.1 1 1401 . 129 ASP CB C 41.5 0.1 1 1402 . 129 ASP CG C 179.9 0.1 1 1403 . 129 ASP N N 122.9 0.1 1 1404 . 130 PRO HA H 4.21 0.02 1 1405 . 130 PRO HB2 H 2.15 0.02 2 1406 . 130 PRO HB3 H 2.1 0.02 2 1407 . 130 PRO HG2 H 2.4 0.02 2 1408 . 130 PRO HG3 H 1.75 0.02 2 1409 . 130 PRO HD2 H 4.14 0.02 2 1410 . 130 PRO HD3 H 3.78 0.02 2 1411 . 130 PRO C C 177.6 0.1 1 1412 . 130 PRO CA C 64.5 0.1 1 1413 . 130 PRO CB C 32.6 0.1 1 1414 . 130 PRO CG C 27.4 0.1 1 1415 . 130 PRO CD C 50.4 0.1 1 1416 . 130 PRO N N 142.8 0.1 1 1417 . 131 ARG H H 8.08 0.02 1 1418 . 131 ARG HA H 3.9 0.02 1 1419 . 131 ARG HB2 H 1.65 0.02 2 1420 . 131 ARG HB3 H 1.5 0.02 2 1421 . 131 ARG HG2 H 0.81 0.02 2 1422 . 131 ARG HG3 H 0.65 0.02 2 1423 . 131 ARG HD2 H 3.05 0.02 2 1424 . 131 ARG HD3 H 2.87 0.02 2 1425 . 131 ARG HE H 7.16 0.02 1 1426 . 131 ARG HH11 H 6.47 0.02 1 1427 . 131 ARG C C 179.4 0.1 1 1428 . 131 ARG CA C 58.6 0.1 1 1429 . 131 ARG CB C 28.4 0.1 1 1430 . 131 ARG CG C 27.4 0.1 1 1431 . 131 ARG CD C 42.6 0.1 1 1432 . 131 ARG CZ C 159.4 0.1 1 1433 . 131 ARG N N 119.1 0.1 1 1434 . 131 ARG NE N 86 0.1 1 1435 . 131 ARG NH1 N 71.3 0.1 2 1436 . 131 ARG NH2 N 70.3 0.1 2 1437 . 132 ALA H H 7.22 0.02 1 1438 . 132 ALA HA H 4.4 0.02 1 1439 . 132 ALA HB H 1.51 0.02 1 1440 . 132 ALA C C 176.9 0.1 1 1441 . 132 ALA CA C 52.5 0.1 1 1442 . 132 ALA CB C 18.3 0.1 1 1443 . 132 ALA N N 120.2 0.1 1 1444 . 133 ALA H H 7.48 0.02 1 1445 . 133 ALA HA H 4.95 0.02 1 1446 . 133 ALA HB H 1.52 0.02 1 1447 . 133 ALA C C 177.5 0.1 1 1448 . 133 ALA CA C 50.6 0.1 1 1449 . 133 ALA CB C 19.5 0.1 1 1450 . 133 ALA N N 122.5 0.1 1 1451 . 134 ARG H H 7.23 0.02 1 1452 . 134 ARG HA H 3.87 0.02 1 1453 . 134 ARG HB2 H 2.1 0.02 2 1454 . 134 ARG HB3 H 1.83 0.02 2 1455 . 134 ARG HG2 H 1.74 0.02 2 1456 . 134 ARG HG3 H 1.67 0.02 2 1457 . 134 ARG HD2 H 3.29 0.02 2 1458 . 134 ARG HD3 H 3.24 0.02 2 1459 . 134 ARG HE H 7.26 0.02 1 1460 . 134 ARG HH11 H 6.95 0.02 2 1461 . 134 ARG HH12 H 6.56 0.02 2 1462 . 134 ARG C C 177.8 0.1 1 1463 . 134 ARG CA C 61.2 0.1 1 1464 . 134 ARG CB C 30.1 0.1 1 1465 . 134 ARG CG C 27.9 0.1 1 1466 . 134 ARG CD C 43.1 0.1 1 1467 . 134 ARG CZ C 159.6 0.1 1 1468 . 134 ARG N N 120.9 0.1 1 1469 . 134 ARG NE N 84.7 0.1 1 1470 . 134 ARG NH1 N 72.3 0.1 2 1471 . 134 ARG NH2 N 70.3 0.1 2 1472 . 135 ASP H H 8.77 0.02 1 1473 . 135 ASP HA H 4.36 0.02 1 1474 . 135 ASP HB2 H 2.65 0.02 2 1475 . 135 ASP HB3 H 2.61 0.02 2 1476 . 135 ASP C C 179.4 0.1 1 1477 . 135 ASP CA C 57.8 0.1 1 1478 . 135 ASP CB C 39.6 0.1 1 1479 . 135 ASP CG C 179.5 0.1 1 1480 . 135 ASP N N 116.2 0.1 1 1481 . 136 ASP H H 7.71 0.02 1 1482 . 136 ASP HA H 4.5 0.02 1 1483 . 136 ASP HB2 H 2.97 0.02 2 1484 . 136 ASP HB3 H 2.62 0.02 2 1485 . 136 ASP C C 179 0.1 1 1486 . 136 ASP CA C 56.9 0.1 1 1487 . 136 ASP CB C 39.9 0.1 1 1488 . 136 ASP CG C 178.8 0.1 1 1489 . 136 ASP N N 121.3 0.1 1 1490 . 137 ILE H H 7.94 0.02 1 1491 . 137 ILE HA H 3.6 0.02 1 1492 . 137 ILE HB H 1.98 0.02 1 1493 . 137 ILE HG12 H 1.97 0.02 1 1494 . 137 ILE HG13 H 1.97 0.02 1 1495 . 137 ILE HG2 H 0.7 0.02 1 1496 . 137 ILE HD1 H 1.01 0.02 1 1497 . 137 ILE C C 177.5 0.1 1 1498 . 137 ILE CA C 65.5 0.1 1 1499 . 137 ILE CB C 38.6 0.1 1 1500 . 137 ILE CG1 C 27.9 0.1 1 1501 . 137 ILE CG2 C 19.2 0.1 1 1502 . 137 ILE CD1 C 14.8 0.1 1 1503 . 137 ILE N N 121.4 0.1 1 1504 . 138 VAL H H 8.44 0.02 1 1505 . 138 VAL HA H 3.33 0.02 1 1506 . 138 VAL HB H 2.05 0.02 1 1507 . 138 VAL HG1 H 0.94 0.02 2 1508 . 138 VAL HG2 H 0.78 0.02 2 1509 . 138 VAL C C 178.5 0.1 1 1510 . 138 VAL CA C 67 0.1 1 1511 . 138 VAL CB C 31.7 0.1 1 1512 . 138 VAL CG1 C 22.3 0.1 2 1513 . 138 VAL CG2 C 21.2 0.1 2 1514 . 138 VAL N N 118.2 0.1 1 1515 . 139 GLY H H 8.13 0.02 1 1516 . 139 GLY HA2 H 3.94 0.02 2 1517 . 139 GLY HA3 H 3.78 0.02 2 1518 . 139 GLY C C 175.7 0.1 1 1519 . 139 GLY CA C 47.2 0.1 1 1520 . 139 GLY N N 106.8 0.1 1 1521 . 140 TRP H H 7.98 0.02 1 1522 . 140 TRP HA H 4.33 0.02 1 1523 . 140 TRP HB2 H 3.43 0.02 2 1524 . 140 TRP HB3 H 3.38 0.02 2 1525 . 140 TRP HD1 H 7.49 0.02 1 1526 . 140 TRP HE1 H 10.5 0.02 2 1527 . 140 TRP HE3 H 7.03 0.02 2 1528 . 140 TRP HZ2 H 7.59 0.02 2 1529 . 140 TRP HZ3 H 6.58 0.02 2 1530 . 140 TRP HH2 H 6.8 0.02 1 1531 . 140 TRP C C 178.3 0.1 1 1532 . 140 TRP CA C 62.1 0.1 1 1533 . 140 TRP CB C 29.6 0.1 1 1534 . 140 TRP CG C 112.3 0.1 1 1535 . 140 TRP CD1 C 128.1 0.1 2 1536 . 140 TRP CD2 C 131.2 0.1 2 1537 . 140 TRP CE2 C 138.8 0.1 2 1538 . 140 TRP CE3 C 119 0.1 2 1539 . 140 TRP CZ2 C 116 0.1 2 1540 . 140 TRP CZ3 C 120.8 0.1 2 1541 . 140 TRP CH2 C 123.5 0.1 1 1542 . 140 TRP N N 123.9 0.1 1 1543 . 140 TRP NE1 N 129.4 0.1 1 1544 . 141 ALA H H 8.56 0.02 1 1545 . 141 ALA HA H 3.64 0.02 1 1546 . 141 ALA HB H 1.39 0.02 1 1547 . 141 ALA C C 178.8 0.1 1 1548 . 141 ALA CA C 54.7 0.1 1 1549 . 141 ALA CB C 18.3 0.1 1 1550 . 141 ALA N N 120 0.1 1 1551 . 142 HIS H H 8.18 0.02 1 1552 . 142 HIS HA H 4.06 0.02 1 1553 . 142 HIS HB2 H 3.41 0.02 2 1554 . 142 HIS HB3 H 3.34 0.02 2 1555 . 142 HIS HD2 H 7.09 0.02 1 1556 . 142 HIS HE1 H 8.32 0.02 1 1557 . 142 HIS C C 177.7 0.1 1 1558 . 142 HIS CA C 59.3 0.1 1 1559 . 142 HIS CB C 28.8 0.1 1 1560 . 142 HIS CG C 131.8 0.1 1 1561 . 142 HIS CD2 C 119.6 0.1 1 1562 . 142 HIS CE1 C 134 0.1 1 1563 . 142 HIS N N 116.2 0.1 1 1564 . 142 HIS ND1 N 177.7 0.1 1 1565 . 142 HIS NE2 N 170.4 0.1 1 1566 . 143 ASP H H 8.05 0.02 1 1567 . 143 ASP HA H 4.33 0.02 1 1568 . 143 ASP HB2 H 2.7 0.02 2 1569 . 143 ASP HB3 H 2.58 0.02 2 1570 . 143 ASP C C 179.1 0.1 1 1571 . 143 ASP CA C 57.1 0.1 1 1572 . 143 ASP CB C 39.2 0.1 1 1573 . 143 ASP CG C 179 0.1 1 1574 . 143 ASP N N 122.5 0.1 1 1575 . 144 VAL H H 8.08 0.02 1 1576 . 144 VAL HA H 3.21 0.02 1 1577 . 144 VAL HB H 1.32 0.02 1 1578 . 144 VAL HG1 H -0.23 0.02 2 1579 . 144 VAL HG2 H 0.37 0.02 2 1580 . 144 VAL C C 176.8 0.1 1 1581 . 144 VAL CA C 65.8 0.1 1 1582 . 144 VAL CB C 30.9 0.1 1 1583 . 144 VAL CG1 C 21.9 0.1 2 1584 . 144 VAL CG2 C 20.8 0.1 2 1585 . 144 VAL N N 121.3 0.1 1 1586 . 145 ARG H H 7.32 0.02 1 1587 . 145 ARG HA H 3.88 0.02 1 1588 . 145 ARG HB2 H 1.84 0.02 2 1589 . 145 ARG HB3 H 1.63 0.02 2 1590 . 145 ARG HG2 H 1.64 0.02 2 1591 . 145 ARG HG3 H 1.55 0.02 2 1592 . 145 ARG HD2 H 3.04 0.02 2 1593 . 145 ARG HD3 H 2.72 0.02 2 1594 . 145 ARG HE H 8.07 0.02 1 1595 . 145 ARG C C 178.3 0.1 1 1596 . 145 ARG CA C 58.1 0.1 1 1597 . 145 ARG CB C 29.7 0.1 1 1598 . 145 ARG CG C 27.1 0.1 1 1599 . 145 ARG CD C 43.8 0.1 1 1600 . 145 ARG N N 115.6 0.1 1 1601 . 145 ARG NE N 84.4 0.1 1 1602 . 146 GLY H H 7.57 0.02 1 1603 . 146 GLY HA2 H 4.14 0.02 2 1604 . 146 GLY HA3 H 3.8 0.02 2 1605 . 146 GLY C C 174 0.1 1 1606 . 146 GLY CA C 45.5 0.1 1 1607 . 146 GLY N N 105.9 0.1 1 1608 . 147 ALA H H 7.57 0.02 1 1609 . 147 ALA HA H 4.38 0.02 1 1610 . 147 ALA HB H 1.42 0.02 1 1611 . 147 ALA C C 176.7 0.1 1 1612 . 147 ALA CA C 52.4 0.1 1 1613 . 147 ALA CB C 19.6 0.1 1 1614 . 147 ALA N N 122.6 0.1 1 1615 . 148 ILE H H 6.97 0.02 1 1616 . 148 ILE HA H 4.09 0.02 1 1617 . 148 ILE HB H 1.99 0.02 1 1618 . 148 ILE HG12 H 1.42 0.02 2 1619 . 148 ILE HG13 H 1.33 0.02 2 1620 . 148 ILE HG2 H 0.91 0.02 1 1621 . 148 ILE HD1 H 0.85 0.02 1 1622 . 148 ILE C C 180.9 0.1 1 1623 . 148 ILE CA C 62.5 0.1 1 1624 . 148 ILE CB C 38.9 0.1 1 1625 . 148 ILE CG1 C 26.6 0.1 1 1626 . 148 ILE CG2 C 18.5 0.1 1 1627 . 148 ILE CD1 C 13.8 0.1 1 1628 . 148 ILE N N 120.5 0.1 1 stop_ save_