data_4761 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Magnetic Susceptibility Tensor and Heme Contact Shifts Determinations in the Rhodobacter capsulatus Ferricytochrome c': NMR and Magnetic Susceptibility Studies ; _BMRB_accession_number 4761 _BMRB_flat_file_name bmr4761.str _Entry_type original _Submission_date 2000-06-14 _Accession_date 2000-06-14 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tsan Pascale . . 2 Caffrey Michael S. . 3 'Lawson Daku' Max . . 4 Cusanovich Michael A. . 5 Marion Dominique . . 6 Gans Pierre . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 603 "15N chemical shifts" 130 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2001-08-09 original author . stop_ _Original_release_date 2001-08-09 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Magnetic Susceptibility Tensor and Heme Contact Shifts Determinations in the Rhodobacter capsulatus Ferricytochrome c': NMR and Magnetic Susceptibility Studies ; _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 Tsan Pascale . . 2 Caffrey Michael S. . 3 'Lawson Daku' Max . . 4 Cusanovich Michael A. . 5 Marion Dominique . . 6 Gans Pierre . . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_name_full 'Journal of the American Chemical Society' _Journal_volume 123 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2231 _Page_last 2242 _Year 2001 _Details . save_ ################################## # Molecular system description # ################################## save_cytochrome_c_prime _Saveframe_category molecular_system _Mol_system_name 'cytochrome c'' _Abbreviation_common 'cytochrome c'' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'apocytochrome c'' $cytc_prime 'protoporphyrin IX, heme' $HEC stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic yes _System_thiol_state 'all other bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_cytc_prime _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'cytochrome c'' _Abbreviation_common cytc' _Molecular_mass . _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 129 _Mol_residue_sequence ; ADTKEVLEAREAYFKSLGGS MKAMTGVAKAFDAEAAKAEA AKLEKILATDVAPLFPAGTS STDLPGQTEAKAAIWANMDD FGAKGKAMHEAGGAVIAAAN AGDGAAFGAALQKLGGTCKA CHDDYREED ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 ASP 3 THR 4 LYS 5 GLU 6 VAL 7 LEU 8 GLU 9 ALA 10 ARG 11 GLU 12 ALA 13 TYR 14 PHE 15 LYS 16 SER 17 LEU 18 GLY 19 GLY 20 SER 21 MET 22 LYS 23 ALA 24 MET 25 THR 26 GLY 27 VAL 28 ALA 29 LYS 30 ALA 31 PHE 32 ASP 33 ALA 34 GLU 35 ALA 36 ALA 37 LYS 38 ALA 39 GLU 40 ALA 41 ALA 42 LYS 43 LEU 44 GLU 45 LYS 46 ILE 47 LEU 48 ALA 49 THR 50 ASP 51 VAL 52 ALA 53 PRO 54 LEU 55 PHE 56 PRO 57 ALA 58 GLY 59 THR 60 SER 61 SER 62 THR 63 ASP 64 LEU 65 PRO 66 GLY 67 GLN 68 THR 69 GLU 70 ALA 71 LYS 72 ALA 73 ALA 74 ILE 75 TRP 76 ALA 77 ASN 78 MET 79 ASP 80 ASP 81 PHE 82 GLY 83 ALA 84 LYS 85 GLY 86 LYS 87 ALA 88 MET 89 HIS 90 GLU 91 ALA 92 GLY 93 GLY 94 ALA 95 VAL 96 ILE 97 ALA 98 ALA 99 ALA 100 ASN 101 ALA 102 GLY 103 ASP 104 GLY 105 ALA 106 ALA 107 PHE 108 GLY 109 ALA 110 ALA 111 LEU 112 GLN 113 LYS 114 LEU 115 GLY 116 GLY 117 THR 118 CYS 119 LYS 120 ALA 121 CYS 122 HIS 123 ASP 124 ASP 125 TYR 126 ARG 127 GLU 128 GLU 129 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 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 1CPQ "Cytochrome C' From Rhodopseudomonas Capsulata" 100.00 129 99.22 99.22 4.49e-83 PDB 1CPR "St. Louis Cytochrome C' From The Purple Phototropic Bacterium, Rhodobacter Capsulatus" 100.00 129 98.45 99.22 1.72e-82 PDB 1EKY "Model Structure From Non-Noe Based Nmr Structure Calculation" 99.22 129 99.22 99.22 1.27e-82 PDB 1NBB "N-butylisocyanide Bound Rhodobacter Capsulatus Cytochrome C'" 100.00 129 99.22 99.22 4.49e-83 PDB 1RCP "Cytochrome C'" 100.00 129 99.22 99.22 4.49e-83 GB AAF37605 "cytochrome c' [Rhodobacter capsulatus]" 100.00 150 98.45 99.22 9.73e-83 GB ADE86412 "cytochrome c' [Rhodobacter capsulatus SB 1003]" 100.00 150 100.00 100.00 9.32e-84 GB ETD00662 "cytochrome C [Rhodobacter capsulatus DE442]" 100.00 150 100.00 100.00 9.32e-84 GB ETD75294 "cytochrome C [Rhodobacter capsulatus R121]" 100.00 150 100.00 100.00 9.32e-84 GB ETD82072 "cytochrome C [Rhodobacter capsulatus YW1]" 100.00 150 100.00 100.00 9.32e-84 REF WP_013068391 "cytochrome C [Rhodobacter capsulatus]" 100.00 150 100.00 100.00 9.32e-84 REF WP_023921469 "cytochrome C [Rhodobacter capsulatus]" 100.00 150 99.22 100.00 4.07e-83 REF YP_003578819 "cytochrome c' [Rhodobacter capsulatus SB 1003]" 100.00 150 100.00 100.00 9.32e-84 stop_ save_ ############# # Ligands # ############# save_HEC _Saveframe_category ligand _Mol_type non-polymer _Name_common "HEC (HEME C)" _BMRB_code . _PDB_code HEC _Molecular_mass 618.503 _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 Mon Jun 13 15:49:41 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons FE FE FE . 0 . ? CHA CHA C . 0 . ? CHB CHB C . 0 . ? CHC CHC C . 0 . ? CHD CHD C . 0 . ? NA NA N . 0 . ? C1A C1A C . 0 . ? C2A C2A C . 0 . ? C3A C3A C . 0 . ? C4A C4A C . 0 . ? CMA CMA C . 0 . ? CAA CAA C . 0 . ? CBA CBA C . 0 . ? CGA CGA C . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? NB NB N . 0 . ? C1B C1B C . 0 . ? C2B C2B C . 0 . ? C3B C3B C . 0 . ? C4B C4B C . 0 . ? CMB CMB C . 0 . ? CAB CAB C . 0 . ? CBB CBB C . 0 . ? NC NC N . 0 . ? C1C C1C C . 0 . ? C2C C2C C . 0 . ? C3C C3C C . 0 . ? C4C C4C C . 0 . ? CMC CMC C . 0 . ? CAC CAC C . 0 . ? CBC CBC C . 0 . ? ND ND N . 0 . ? C1D C1D C . 0 . ? C2D C2D C . 0 . ? C3D C3D C . 0 . ? C4D C4D C . 0 . ? CMD CMD C . 0 . ? CAD CAD C . 0 . ? CBD CBD C . 0 . ? CGD CGD C . 0 . ? O1D O1D O . 0 . ? O2D O2D O . 0 . ? HHA HHA H . 0 . ? HHB HHB H . 0 . ? HHC HHC H . 0 . ? HHD HHD H . 0 . ? HMA1 HMA1 H . 0 . ? HMA2 HMA2 H . 0 . ? HMA3 HMA3 H . 0 . ? HAA1 HAA1 H . 0 . ? HAA2 HAA2 H . 0 . ? HBA1 HBA1 H . 0 . ? HBA2 HBA2 H . 0 . ? H2A H2A H . 0 . ? HMB1 HMB1 H . 0 . ? HMB2 HMB2 H . 0 . ? HMB3 HMB3 H . 0 . ? HAB HAB H . 0 . ? HBB1 HBB1 H . 0 . ? HBB2 HBB2 H . 0 . ? HBB3 HBB3 H . 0 . ? HMC1 HMC1 H . 0 . ? HMC2 HMC2 H . 0 . ? HMC3 HMC3 H . 0 . ? HAC HAC H . 0 . ? HBC1 HBC1 H . 0 . ? HBC2 HBC2 H . 0 . ? HBC3 HBC3 H . 0 . ? HMD1 HMD1 H . 0 . ? HMD2 HMD2 H . 0 . ? HMD3 HMD3 H . 0 . ? HAD1 HAD1 H . 0 . ? HAD2 HAD2 H . 0 . ? HBD1 HBD1 H . 0 . ? HBD2 HBD2 H . 0 . ? H2D H2D 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 FE NA ? ? SING FE NB ? ? SING FE NC ? ? SING FE ND ? ? DOUB CHA C1A ? ? SING CHA C4D ? ? SING CHA HHA ? ? DOUB CHB C4A ? ? SING CHB C1B ? ? SING CHB HHB ? ? DOUB CHC C4B ? ? SING CHC C1C ? ? SING CHC HHC ? ? DOUB CHD C4C ? ? SING CHD C1D ? ? SING CHD HHD ? ? SING NA C1A ? ? SING NA C4A ? ? SING C1A C2A ? ? DOUB C2A C3A ? ? SING C2A CAA ? ? SING C3A C4A ? ? SING C3A CMA ? ? SING CMA HMA1 ? ? SING CMA HMA2 ? ? SING CMA HMA3 ? ? SING CAA CBA ? ? SING CAA HAA1 ? ? SING CAA HAA2 ? ? SING CBA CGA ? ? SING CBA HBA1 ? ? SING CBA HBA2 ? ? DOUB CGA O1A ? ? SING CGA O2A ? ? SING O2A H2A ? ? SING NB C1B ? ? SING NB C4B ? ? DOUB C1B C2B ? ? SING C2B C3B ? ? SING C2B CMB ? ? SING C3B C4B ? ? DOUB C3B CAB ? ? SING CMB HMB1 ? ? SING CMB HMB2 ? ? SING CMB HMB3 ? ? SING CAB CBB ? ? SING CAB HAB ? ? SING CBB HBB1 ? ? SING CBB HBB2 ? ? SING CBB HBB3 ? ? SING NC C1C ? ? SING NC C4C ? ? DOUB C1C C2C ? ? SING C2C C3C ? ? SING C2C CMC ? ? SING C3C C4C ? ? DOUB C3C CAC ? ? SING CMC HMC1 ? ? SING CMC HMC2 ? ? SING CMC HMC3 ? ? SING CAC CBC ? ? SING CAC HAC ? ? SING CBC HBC1 ? ? SING CBC HBC2 ? ? SING CBC HBC3 ? ? SING ND C1D ? ? SING ND C4D ? ? DOUB C1D C2D ? ? SING C2D C3D ? ? SING C2D CMD ? ? DOUB C3D C4D ? ? SING C3D CAD ? ? SING CMD HMD1 ? ? SING CMD HMD2 ? ? SING CMD HMD3 ? ? SING CAD CBD ? ? SING CAD HAD1 ? ? SING CAD HAD2 ? ? SING CBD CGD ? ? SING CBD HBD1 ? ? SING CBD HBD2 ? ? DOUB CGD O1D ? ? SING CGD O2D ? ? SING O2D H2D ? ? 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 $cytc_prime . 1061 Bacteria . Rhodobacter capsulatus M1131 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 $cytc_prime 'purified from the natural source' . . . . . 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 $cytc_prime 7 mM '[U-95 % 15N]' 'potassium phosphate' 100 mM . 'sodium hydrosulfite' . mM . 'carbon monoxide' . mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer unknown _Model unknown _Field_strength 0 _Details 'spectrometer information not available' save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH . . n/a temperature . . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_ref _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_citation_label _Correction_value_citation_label . H 1 . . . . . . . . $entry_citation $entry_citation . N 15 . . . . . . . . $entry_citation $entry_citation 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_cs_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chem_shift_ref _Mol_system_component_name 'apocytochrome c'' _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 ALA HA H 4.12 0.02 1 2 . 1 ALA HB H 1.46 0.02 1 3 . 2 ASP N N 122.6 0.2 1 4 . 2 ASP H H 8.77 0.02 1 5 . 2 ASP HA H 4.80 0.02 1 6 . 2 ASP HB2 H 2.85 0.02 2 7 . 2 ASP HB3 H 2.80 0.02 2 8 . 3 THR N N 117.8 0.2 1 9 . 3 THR H H 8.38 0.02 1 10 . 3 THR HA H 3.75 0.02 1 11 . 3 THR HB H 4.11 0.02 1 12 . 3 THR HG2 H 1.22 0.02 1 13 . 4 LYS N N 122.6 0.2 1 14 . 4 LYS H H 8.24 0.02 1 15 . 4 LYS HA H 3.99 0.02 1 16 . 4 LYS HB2 H 1.86 0.02 4 17 . 4 LYS HB3 H 1.72 0.02 4 18 . 4 LYS HG2 H 1.51 0.02 4 19 . 4 LYS HG3 H 1.38 0.02 4 20 . 5 GLU N N 119.3 0.2 1 21 . 5 GLU H H 7.84 0.02 1 22 . 5 GLU HA H 4.04 0.02 1 23 . 5 GLU HB2 H 2.15 0.02 2 24 . 5 GLU HB3 H 2.08 0.02 2 25 . 5 GLU HG2 H 2.41 0.02 2 26 . 5 GLU HG3 H 2.33 0.02 2 27 . 6 VAL N N 122.1 0.2 1 28 . 6 VAL H H 7.87 0.02 1 29 . 6 VAL HA H 3.66 0.02 1 30 . 6 VAL HB H 2.12 0.02 1 31 . 6 VAL HG1 H 1.00 0.02 2 32 . 6 VAL HG2 H 0.95 0.02 2 33 . 7 LEU N N 120.5 0.2 1 34 . 7 LEU H H 8.23 0.02 1 35 . 7 LEU HA H 3.98 0.02 1 36 . 7 LEU HB2 H 1.98 0.02 9 37 . 7 LEU HB3 H 1.72 0.02 9 38 . 7 LEU HG H 1.37 0.02 9 39 . 8 GLU N N 119.9 0.2 1 40 . 8 GLU H H 8.11 0.02 1 41 . 8 GLU HA H 3.99 0.02 1 42 . 8 GLU HB2 H 2.12 0.02 2 43 . 8 GLU HB3 H 2.00 0.02 2 44 . 8 GLU HG2 H 2.58 0.02 2 45 . 8 GLU HG3 H 2.33 0.02 2 46 . 9 ALA N N 124.8 0.2 1 47 . 9 ALA H H 7.94 0.02 1 48 . 9 ALA HA H 4.06 0.02 1 49 . 9 ALA HB H 1.34 0.02 1 50 . 10 ARG N N 122.1 0.2 9 51 . 10 ARG H H 8.71 0.02 9 52 . 10 ARG HA H 3.52 0.02 9 53 . 10 ARG HB2 H 2.87 0.02 9 54 . 10 ARG HB3 H 2.77 0.02 9 55 . 11 GLU N N 122.3 0.2 9 56 . 11 GLU H H 8.36 0.02 9 57 . 11 GLU HA H 3.84 0.02 9 58 . 12 ALA N N 121.6 0.2 1 59 . 12 ALA H H 7.68 0.02 1 60 . 12 ALA HA H 3.78 0.02 1 61 . 12 ALA HB H 1.31 0.02 1 62 . 13 TYR N N 119.5 0.2 1 63 . 13 TYR H H 7.17 0.02 1 64 . 13 TYR HA H 3.83 0.02 1 65 . 13 TYR HB2 H 2.60 0.02 2 66 . 13 TYR HB3 H 2.50 0.02 2 67 . 13 TYR HD1 H 5.94 0.02 1 68 . 13 TYR HD2 H 5.94 0.02 1 69 . 13 TYR HE1 H 5.33 0.02 1 70 . 13 TYR HE2 H 5.33 0.02 1 71 . 14 PHE N N 119.2 0.2 1 72 . 14 PHE H H 8.07 0.02 1 73 . 14 PHE HA H 4.80 0.02 1 74 . 14 PHE HB2 H 2.35 0.02 2 75 . 14 PHE HB3 H 1.79 0.02 2 76 . 14 PHE HD1 H 6.52 0.02 1 77 . 14 PHE HD2 H 6.52 0.02 1 78 . 14 PHE HE1 H 7.44 0.02 1 79 . 14 PHE HE2 H 7.44 0.02 1 80 . 14 PHE HZ H 7.61 0.02 1 81 . 15 LYS N N 124.5 0.2 1 82 . 15 LYS H H 8.47 0.02 1 83 . 15 LYS HA H 4.40 0.02 1 84 . 15 LYS HB2 H 1.87 0.02 2 85 . 15 LYS HB3 H 1.80 0.02 2 86 . 16 SER N N 119.6 0.2 1 87 . 16 SER H H 7.52 0.02 1 88 . 16 SER HA H 4.25 0.02 1 89 . 16 SER HB2 H 3.84 0.02 2 90 . 16 SER HB3 H 3.74 0.02 2 91 . 17 LEU N N 126.6 0.2 1 92 . 17 LEU H H 7.69 0.02 1 93 . 17 LEU HA H 3.84 0.02 1 94 . 17 LEU HB2 H 0.76 0.02 2 95 . 17 LEU HB3 H 0.43 0.02 2 96 . 17 LEU HG H 0.62 0.02 1 97 . 17 LEU HD1 H -0.5 0.02 2 98 . 17 LEU HD2 H -0.71 0.02 2 99 . 18 GLY N N 107.6 0.2 1 100 . 18 GLY H H 9.19 0.02 1 101 . 18 GLY HA2 H 4.80 0.02 2 102 . 18 GLY HA3 H 4.75 0.02 2 103 . 19 GLY N N 111.1 0.2 1 104 . 19 GLY H H 8.59 0.02 1 105 . 19 GLY HA2 H 4.09 0.02 2 106 . 19 GLY HA3 H 4.15 0.02 2 107 . 20 SER N N 121.3 0.2 1 108 . 20 SER H H 8.31 0.02 1 109 . 20 SER HA H 3.97 0.02 1 110 . 20 SER HB2 H 4.45 0.02 2 111 . 20 SER HB3 H 3.88 0.02 9 112 . 21 MET N N 120.8 0.2 1 113 . 21 MET H H 8.69 0.02 1 114 . 21 MET HA H 4.63 0.02 1 115 . 21 MET HB2 H 2.71 0.02 2 116 . 21 MET HB3 H 2.49 0.02 2 117 . 21 MET HG2 H 3.22 0.02 2 118 . 21 MET HG3 H 2.95 0.02 2 119 . 22 LYS N N 122.3 0.2 1 120 . 22 LYS H H 8.33 0.02 1 121 . 22 LYS HA H 4.23 0.02 1 122 . 22 LYS HB2 H 2.14 0.02 4 123 . 22 LYS HB3 H 1.86 0.02 4 124 . 22 LYS HG2 H 1.16 0.02 4 125 . 22 LYS HG3 H 1.16 0.02 4 126 . 22 LYS HD2 H 1.60 0.02 4 127 . 22 LYS HD3 H 1.60 0.02 4 128 . 23 ALA N N 124.1 0.2 1 129 . 23 ALA H H 8.30 0.02 1 130 . 23 ALA HA H 4.29 0.02 1 131 . 23 ALA HB H 1.61 0.02 1 132 . 24 MET N N 118.6 0.2 1 133 . 24 MET H H 9.43 0.02 1 134 . 24 MET HA H 4.10 0.02 1 135 . 24 MET HB2 H 2.64 0.02 2 136 . 24 MET HB3 H 2.25 0.02 2 137 . 24 MET HG2 H 3.45 0.02 2 138 . 24 MET HG3 H 2.13 0.02 2 139 . 25 THR N N 117.5 0.2 1 140 . 25 THR H H 8.53 0.02 1 141 . 25 THR HA H 3.98 0.02 1 142 . 25 THR HB H 4.50 0.02 1 143 . 25 THR HG2 H 1.42 0.02 1 144 . 26 GLY N N 109.3 0.2 1 145 . 26 GLY H H 7.67 0.02 1 146 . 26 GLY HA2 H 4.04 0.02 2 147 . 26 GLY HA3 H 3.95 0.02 2 148 . 27 VAL N N 123.8 0.2 1 149 . 27 VAL H H 7.75 0.02 1 150 . 27 VAL HA H 3.81 0.02 1 151 . 27 VAL HB H 2.39 0.02 1 152 . 27 VAL HG1 H 1.05 0.02 2 153 . 27 VAL HG2 H 0.69 0.02 2 154 . 28 ALA N N 120.8 0.2 1 155 . 28 ALA H H 8.58 0.02 1 156 . 28 ALA HA H 4.43 0.02 1 157 . 28 ALA HB H 1.74 0.02 1 158 . 29 LYS N N 116.0 0.2 1 159 . 29 LYS H H 7.32 0.02 1 160 . 29 LYS HA H 4.26 0.02 1 161 . 29 LYS HB2 H 2.02 0.02 2 162 . 29 LYS HB3 H 1.94 0.02 2 163 . 29 LYS HG2 H 1.63 0.02 4 164 . 29 LYS HG3 H 1.63 0.02 4 165 . 29 LYS HD2 H 1.77 0.02 4 166 . 29 LYS HD3 H 1.77 0.02 4 167 . 29 LYS HE2 H 3.03 0.02 1 168 . 29 LYS HE3 H 3.03 0.02 1 169 . 30 ALA N N 126.1 0.2 1 170 . 30 ALA H H 7.57 0.02 1 171 . 30 ALA HA H 4.61 0.02 1 172 . 30 ALA HB H 1.27 0.02 1 173 . 31 PHE N N 125.3 0.2 1 174 . 31 PHE H H 8.50 0.02 1 175 . 31 PHE HA H 4.27 0.02 1 176 . 31 PHE HB2 H 3.21 0.02 2 177 . 31 PHE HB3 H 2.91 0.02 2 178 . 31 PHE HD1 H 7.03 0.02 1 179 . 31 PHE HD2 H 7.03 0.02 1 180 . 31 PHE HE1 H 6.55 0.02 1 181 . 31 PHE HE2 H 6.55 0.02 1 182 . 31 PHE HZ H 6.69 0.02 1 183 . 32 ASP N N 128.1 0.2 1 184 . 32 ASP H H 5.44 0.02 1 185 . 32 ASP HA H 4.52 0.02 1 186 . 32 ASP HB2 H 2.50 0.02 2 187 . 32 ASP HB3 H 2.64 0.02 2 188 . 33 ALA N N 128.9 0.2 1 189 . 33 ALA H H 8.93 0.02 1 190 . 33 ALA HA H 3.52 0.02 1 191 . 33 ALA HB H 1.55 0.02 1 192 . 34 GLU N N 118.8 0.2 1 193 . 34 GLU H H 8.08 0.02 1 194 . 34 GLU HA H 4.00 0.02 1 195 . 34 GLU HB2 H 2.40 0.02 2 196 . 34 GLU HB3 H 2.32 0.02 2 197 . 34 GLU HG2 H 2.12 0.02 2 198 . 34 GLU HG3 H 2.07 0.02 2 199 . 35 ALA N N 125.7 0.2 1 200 . 35 ALA H H 8.08 0.02 1 201 . 35 ALA HA H 4.16 0.02 1 202 . 35 ALA HB H 1.42 0.02 1 203 . 36 ALA N N 120.2 0.2 1 204 . 36 ALA H H 8.16 0.02 1 205 . 36 ALA HA H 3.61 0.02 1 206 . 36 ALA HB H 0.79 0.02 1 207 . 37 LYS N N 118.7 0.2 1 208 . 37 LYS H H 7.95 0.02 1 209 . 37 LYS HA H 3.77 0.02 1 210 . 37 LYS HB2 H 1.90 0.02 2 211 . 37 LYS HB3 H 1.72 0.02 2 212 . 38 ALA N N 123.5 0.2 1 213 . 38 ALA H H 7.83 0.02 1 214 . 38 ALA HA H 4.22 0.02 1 215 . 38 ALA HB H 1.54 0.02 1 216 . 39 GLU N N 117.3 0.2 1 217 . 39 GLU H H 8.23 0.02 1 218 . 39 GLU HA H 4.31 0.02 1 219 . 39 GLU HB2 H 2.65 0.02 2 220 . 39 GLU HB3 H 2.29 0.02 2 221 . 39 GLU HG2 H 2.12 0.02 2 222 . 39 GLU HG3 H 1.94 0.02 2 223 . 40 ALA N N 125.7 0.2 1 224 . 40 ALA H H 9.02 0.02 1 225 . 40 ALA HA H 4.08 0.02 1 226 . 40 ALA HB H 1.62 0.02 1 227 . 41 ALA N N 121.2 0.2 1 228 . 41 ALA H H 7.87 0.02 1 229 . 41 ALA HA H 4.22 0.02 1 230 . 41 ALA HB H 1.54 0.02 1 231 . 42 LYS N N 119.0 0.2 1 232 . 42 LYS H H 7.16 0.02 1 233 . 42 LYS HA H 4.06 0.02 1 234 . 42 LYS HB2 H 2.05 0.02 2 235 . 42 LYS HB3 H 1.94 0.02 2 236 . 42 LYS HG2 H 1.46 0.02 4 237 . 42 LYS HG3 H 1.46 0.02 4 238 . 42 LYS HD2 H 1.66 0.02 4 239 . 42 LYS HD3 H 1.66 0.02 4 240 . 43 LEU N N 122.2 0.2 1 241 . 43 LEU H H 8.08 0.02 1 242 . 43 LEU HA H 4.06 0.02 1 243 . 44 GLU N N 120.3 0.2 1 244 . 44 GLU H H 8.61 0.02 1 245 . 44 GLU HA H 3.67 0.02 1 246 . 44 GLU HB2 H 2.21 0.02 1 247 . 44 GLU HB3 H 2.21 0.02 1 248 . 44 GLU HG2 H 2.31 0.02 1 249 . 44 GLU HG3 H 2.31 0.02 1 250 . 45 LYS N N 117.7 0.2 1 251 . 45 LYS H H 7.05 0.02 1 252 . 45 LYS HA H 4.07 0.02 1 253 . 45 LYS HB2 H 1.93 0.02 4 254 . 45 LYS HB3 H 1.93 0.02 4 255 . 45 LYS HG2 H 1.49 0.02 4 256 . 45 LYS HG3 H 1.60 0.02 4 257 . 45 LYS HD2 H 1.69 0.02 4 258 . 45 LYS HD3 H 1.69 0.02 4 259 . 45 LYS HE2 H 2.98 0.02 1 260 . 45 LYS HE3 H 2.98 0.02 1 261 . 46 ILE N N 122.5 0.2 1 262 . 46 ILE H H 7.69 0.02 1 263 . 46 ILE HA H 3.66 0.02 1 264 . 46 ILE HB H 1.78 0.02 1 265 . 46 ILE HG12 H 1.78 0.02 4 266 . 46 ILE HG13 H 1.78 0.02 4 267 . 46 ILE HG2 H 0.66 0.02 4 268 . 46 ILE HD1 H 0.53 0.02 4 269 . 47 LEU N N 119.6 0.2 1 270 . 47 LEU H H 8.66 0.02 1 271 . 47 LEU HA H 4.18 0.02 1 272 . 47 LEU HB2 H 1.95 0.02 2 273 . 47 LEU HB3 H 1.90 0.02 2 274 . 47 LEU HG H 1.40 0.02 1 275 . 47 LEU HD1 H 0.76 0.02 2 276 . 47 LEU HD2 H 0.61 0.02 2 277 . 48 ALA N N 121.1 0.2 1 278 . 48 ALA H H 7.23 0.02 1 279 . 48 ALA HA H 4.32 0.02 1 280 . 48 ALA HB H 1.49 0.02 1 281 . 49 THR N N 117.3 0.2 1 282 . 49 THR H H 7.55 0.02 1 283 . 49 THR HA H 3.85 0.02 1 284 . 49 THR HB H 4.00 0.02 1 285 . 49 THR HG2 H 0.73 0.02 1 286 . 50 ASP N N 129.6 0.2 1 287 . 50 ASP H H 8.58 0.02 1 288 . 50 ASP HA H 4.39 0.02 1 289 . 50 ASP HB2 H 2.59 0.02 1 290 . 50 ASP HB3 H 2.59 0.02 1 291 . 51 VAL N N 123.8 0.2 1 292 . 51 VAL H H 8.12 0.02 1 293 . 51 VAL HA H 3.51 0.02 1 294 . 51 VAL HB H 1.90 0.02 1 295 . 51 VAL HG1 H 0.64 0.02 2 296 . 51 VAL HG2 H 0.50 0.02 2 297 . 52 ALA N N 125.6 0.2 1 298 . 52 ALA H H 8.22 0.02 1 299 . 52 ALA HA H 4.28 0.02 1 300 . 52 ALA HB H 1.50 0.02 1 301 . 53 PRO HA H 3.33 0.02 4 302 . 54 LEU N N 114.5 0.2 1 303 . 54 LEU H H 7.51 0.02 1 304 . 54 LEU HA H 4.00 0.02 1 305 . 54 LEU HB2 H 1.87 0.02 2 306 . 54 LEU HB3 H 0.64 0.02 2 307 . 54 LEU HG H 1.32 0.02 1 308 . 54 LEU HD1 H 0.38 0.02 2 309 . 54 LEU HD2 H 0.02 0.02 2 310 . 55 PHE N N 116.3 0.2 1 311 . 55 PHE H H 7.66 0.02 1 312 . 55 PHE HA H 4.57 0.02 1 313 . 55 PHE HB2 H 3.10 0.02 2 314 . 55 PHE HB3 H 2.60 0.02 2 315 . 55 PHE HD1 H 7.29 0.02 1 316 . 55 PHE HD2 H 7.29 0.02 1 317 . 55 PHE HE1 H 7.04 0.02 1 318 . 55 PHE HE2 H 7.04 0.02 1 319 . 55 PHE HZ H 6.69 0.02 1 320 . 56 PRO HA H 4.96 0.02 1 321 . 56 PRO HB2 H 2.24 0.02 2 322 . 56 PRO HB3 H 2.05 0.02 2 323 . 56 PRO HG2 H 1.95 0.02 1 324 . 56 PRO HG3 H 1.95 0.02 1 325 . 57 ALA N N 125.1 0.2 1 326 . 57 ALA H H 8.69 0.02 1 327 . 57 ALA HA H 2.87 0.02 1 328 . 57 ALA HB H 1.16 0.02 1 329 . 58 GLY N N 108.3 0.2 1 330 . 58 GLY H H 8.23 0.02 1 331 . 58 GLY HA2 H 4.07 0.02 2 332 . 58 GLY HA3 H 3.46 0.02 2 333 . 59 THR N N 104.2 0.2 1 334 . 59 THR H H 6.35 0.02 1 335 . 59 THR HA H 4.79 0.02 1 336 . 59 THR HB H 5.16 0.02 1 337 . 59 THR HG2 H 1.00 0.02 1 338 . 60 SER N N 118.4 0.2 1 339 . 60 SER H H 8.50 0.02 1 340 . 60 SER HA H 5.30 0.02 1 341 . 61 SER N N 115.8 0.2 1 342 . 61 SER H H 9.80 0.02 1 343 . 61 SER HA H 4.14 0.02 1 344 . 61 SER HB2 H 3.90 0.02 2 345 . 61 SER HB3 H 3.26 0.02 9 346 . 62 THR N N 118.5 0.2 1 347 . 62 THR H H 8.12 0.02 1 348 . 62 THR HA H 4.23 0.02 1 349 . 62 THR HB H 4.40 0.02 1 350 . 62 THR HG2 H 1.26 0.02 1 351 . 63 ASP N N 122.7 0.2 1 352 . 63 ASP H H 7.19 0.02 1 353 . 63 ASP HA H 4.36 0.02 1 354 . 63 ASP HB2 H 2.60 0.02 1 355 . 63 ASP HB3 H 2.60 0.02 1 356 . 64 LEU N N 119.2 0.2 1 357 . 64 LEU H H 8.04 0.02 1 358 . 64 LEU HA H 4.74 0.02 9 359 . 65 PRO HA H 4.70 0.02 1 360 . 65 PRO HB2 H 2.17 0.02 2 361 . 65 PRO HB3 H 2.02 0.02 2 362 . 65 PRO HG2 H 2.06 0.02 1 363 . 65 PRO HG3 H 2.06 0.02 1 364 . 65 PRO HD2 H 3.55 0.02 2 365 . 65 PRO HD3 H 3.33 0.02 2 366 . 66 GLY N N 113.9 0.2 1 367 . 66 GLY H H 9.35 0.02 1 368 . 66 GLY HA2 H 4.34 0.02 2 369 . 66 GLY HA3 H 3.92 0.02 2 370 . 67 GLN N N 117.1 0.2 1 371 . 67 GLN H H 8.14 0.02 1 372 . 67 GLN HA H 4.64 0.02 1 373 . 67 GLN HB2 H 2.35 0.02 2 374 . 67 GLN HB3 H 2.20 0.02 2 375 . 67 GLN HG2 H 2.14 0.02 2 376 . 67 GLN HG3 H 1.98 0.02 2 377 . 67 GLN HE21 H 7.72 0.02 2 378 . 67 GLN HE22 H 6.82 0.02 2 379 . 67 GLN NE2 N 113.1 0.2 1 380 . 68 THR N N 111.7 0.2 1 381 . 68 THR H H 7.42 0.02 1 382 . 68 THR HA H 5.24 0.02 1 383 . 68 THR HB H 4.58 0.02 1 384 . 68 THR HG2 H 1.21 0.02 1 385 . 69 GLU N N 126.4 0.2 1 386 . 69 GLU H H 9.66 0.02 1 387 . 69 GLU HA H 4.82 0.02 1 388 . 69 GLU HB2 H 2.57 0.02 2 389 . 69 GLU HB3 H 2.76 0.02 2 390 . 69 GLU HG2 H 2.87 0.02 2 391 . 69 GLU HG3 H 2.64 0.02 2 392 . 70 ALA N N 129.0 0.2 1 393 . 70 ALA H H 8.57 0.02 1 394 . 70 ALA HA H 5.24 0.02 1 395 . 70 ALA HB H 2.19 0.02 1 396 . 71 LYS N N 128.2 0.2 1 397 . 71 LYS H H 8.80 0.02 1 398 . 71 LYS HA H 4.46 0.02 1 399 . 71 LYS HB2 H 2.48 0.02 2 400 . 71 LYS HB3 H 1.85 0.02 2 401 . 71 LYS HG2 H 1.56 0.02 4 402 . 71 LYS HG3 H 1.40 0.02 4 403 . 71 LYS HD2 H 1.63 0.02 4 404 . 71 LYS HD3 H 1.63 0.02 4 405 . 72 ALA N N 125.3 0.2 1 406 . 72 ALA H H 9.50 0.02 1 407 . 72 ALA HA H 4.65 0.02 1 408 . 72 ALA HB H 1.70 0.02 1 409 . 73 ALA N N 119.8 0.2 1 410 . 73 ALA H H 8.36 0.02 1 411 . 73 ALA HA H 4.36 0.02 1 412 . 73 ALA HB H 1.68 0.02 1 413 . 74 ILE N N 120.9 0.2 1 414 . 74 ILE H H 8.23 0.02 1 415 . 74 ILE HA H 2.78 0.02 1 416 . 74 ILE HB H 1.00 0.02 1 417 . 74 ILE HG12 H 1.78 0.02 2 418 . 74 ILE HG13 H 0.95 0.02 2 419 . 74 ILE HG2 H -1.53 0.02 1 420 . 74 ILE HD1 H 0.40 0.02 1 421 . 75 TRP N N 114.6 0.2 1 422 . 75 TRP H H 7.08 0.02 1 423 . 75 TRP HA H 4.13 0.02 1 424 . 75 TRP HB2 H 3.24 0.02 2 425 . 75 TRP HB3 H 3.52 0.02 2 426 . 75 TRP HD1 H 7.47 0.02 1 427 . 75 TRP HE1 H 9.82 0.02 1 428 . 75 TRP HE3 H 7.97 0.02 1 429 . 75 TRP HZ2 H 6.95 0.02 1 430 . 75 TRP HZ3 H 6.87 0.02 1 431 . 75 TRP HH2 H 6.97 0.02 1 432 . 75 TRP NE1 N 130.9 0.2 1 433 . 76 ALA N N 122.3 0.2 1 434 . 76 ALA H H 7.33 0.02 1 435 . 76 ALA HA H 4.68 0.02 1 436 . 76 ALA HB H 1.60 0.02 1 437 . 77 ASN N N 121.2 0.2 1 438 . 77 ASN H H 7.62 0.02 1 439 . 77 ASN HA H 5.19 0.02 1 440 . 77 ASN HB2 H 3.27 0.02 2 441 . 77 ASN HB3 H 2.86 0.02 2 442 . 77 ASN HD21 H 8.04 0.02 2 443 . 77 ASN HD22 H 7.24 0.02 2 444 . 77 ASN ND2 N 116.3 0.2 1 445 . 78 MET N N 122.3 0.2 1 446 . 78 MET H H 8.33 0.02 1 447 . 78 MET HA H 4.43 0.02 1 448 . 78 MET HB2 H 2.72 0.02 2 449 . 78 MET HB3 H 2.13 0.02 2 450 . 79 ASP N N 120.9 0.2 1 451 . 79 ASP H H 8.77 0.02 1 452 . 79 ASP HA H 4.52 0.02 1 453 . 79 ASP HB2 H 2.79 0.02 1 454 . 79 ASP HB3 H 2.79 0.02 1 455 . 80 ASP N N 124.2 0.2 1 456 . 80 ASP H H 7.98 0.02 1 457 . 80 ASP HA H 4.59 0.02 1 458 . 80 ASP HB2 H 2.92 0.02 2 459 . 80 ASP HB3 H 2.82 0.02 2 460 . 81 PHE N N 122.4 0.2 1 461 . 81 PHE H H 8.76 0.02 1 462 . 81 PHE HA H 4.04 0.02 1 463 . 81 PHE HB2 H 3.05 0.02 2 464 . 81 PHE HB3 H 2.49 0.02 2 465 . 81 PHE HD1 H 6.71 0.02 1 466 . 81 PHE HD2 H 6.71 0.02 1 467 . 81 PHE HE1 H 6.96 0.02 1 468 . 81 PHE HE2 H 6.96 0.02 1 469 . 81 PHE HZ H 6.10 0.02 1 470 . 82 GLY N N 107.0 0.2 1 471 . 82 GLY H H 8.80 0.02 1 472 . 82 GLY HA2 H 4.09 0.02 2 473 . 82 GLY HA3 H 3.88 0.02 2 474 . 83 ALA N N 128.8 0.2 1 475 . 83 ALA H H 8.31 0.02 1 476 . 83 ALA HA H 4.29 0.02 1 477 . 83 ALA HB H 1.71 0.02 1 478 . 84 LYS N N 122.8 0.2 1 479 . 84 LYS H H 8.84 0.02 1 480 . 84 LYS HA H 4.23 0.02 1 481 . 84 LYS HB2 H 2.47 0.02 1 482 . 84 LYS HB3 H 2.24 0.02 1 483 . 84 LYS HG2 H 1.24 0.02 4 484 . 84 LYS HG3 H 1.68 0.02 4 485 . 84 LYS HD2 H 1.88 0.02 4 486 . 84 LYS HD3 H 1.88 0.02 4 487 . 85 GLY N N 112.0 0.2 1 488 . 85 GLY H H 8.36 0.02 1 489 . 85 GLY HA2 H 4.22 0.02 2 490 . 85 GLY HA3 H 4.08 0.02 2 491 . 86 LYS N N 128.6 0.2 1 492 . 86 LYS H H 8.71 0.02 1 493 . 86 LYS HA H 4.24 0.02 1 494 . 86 LYS HB2 H 2.11 0.02 2 495 . 86 LYS HB3 H 2.03 0.02 2 496 . 86 LYS HG2 H 1.60 0.02 4 497 . 86 LYS HG3 H 1.50 0.02 4 498 . 86 LYS HD2 H 1.74 0.02 4 499 . 86 LYS HD3 H 1.74 0.02 4 500 . 87 ALA N N 122.7 0.2 1 501 . 87 ALA H H 8.32 0.02 1 502 . 87 ALA HA H 4.36 0.02 1 503 . 87 ALA HB H 1.69 0.02 1 504 . 88 MET N N 120.7 0.2 1 505 . 88 MET H H 7.70 0.02 1 506 . 88 MET HA H 4.84 0.02 1 507 . 88 MET HB2 H 2.81 0.02 2 508 . 88 MET HB3 H 2.51 0.02 2 509 . 88 MET HG2 H 3.38 0.02 2 510 . 88 MET HG3 H 2.96 0.02 2 511 . 89 HIS N N 120.3 0.2 1 512 . 89 HIS H H 8.45 0.02 1 513 . 89 HIS HA H 4.13 0.02 1 514 . 89 HIS HB2 H 3.60 0.02 2 515 . 89 HIS HB3 H 3.56 0.02 2 516 . 90 GLU N N 122.1 0.2 1 517 . 90 GLU H H 8.88 0.02 1 518 . 90 GLU HA H 4.23 0.02 1 519 . 90 GLU HB2 H 2.27 0.02 2 520 . 90 GLU HB3 H 2.24 0.02 2 521 . 90 GLU HG2 H 2.59 0.02 2 522 . 90 GLU HG3 H 2.46 0.02 2 523 . 91 ALA N N 124.3 0.2 1 524 . 91 ALA H H 8.39 0.02 1 525 . 91 ALA HA H 4.35 0.02 1 526 . 91 ALA HB H 1.66 0.02 1 527 . 92 GLY N N 109.8 0.2 1 528 . 92 GLY H H 9.30 0.02 1 529 . 92 GLY HA2 H 3.73 0.02 1 530 . 92 GLY HA3 H 3.73 0.02 1 531 . 93 GLY N N 110.1 0.2 1 532 . 93 GLY H H 8.23 0.02 1 533 . 93 GLY HA2 H 4.11 0.02 2 534 . 93 GLY HA3 H 3.86 0.02 2 535 . 94 ALA N N 125.4 0.2 1 536 . 94 ALA H H 7.51 0.02 1 537 . 94 ALA HA H 4.41 0.02 1 538 . 94 ALA HB H 1.66 0.02 1 539 . 95 VAL N N 122.5 0.2 1 540 . 95 VAL H H 7.69 0.02 1 541 . 95 VAL HA H 3.49 0.02 1 542 . 95 VAL HB H 2.45 0.02 1 543 . 95 VAL HG1 H 0.92 0.02 1 544 . 95 VAL HG2 H 0.92 0.02 1 545 . 96 ILE N N 121.6 0.2 1 546 . 96 ILE H H 8.04 0.02 1 547 . 96 ILE HA H 3.62 0.02 1 548 . 97 ALA N N 121.8 0.2 1 549 . 97 ALA H H 8.23 0.02 1 550 . 97 ALA HA H 4.23 0.02 1 551 . 97 ALA HB H 1.53 0.02 1 552 . 98 ALA N N 121.8 0.2 1 553 . 98 ALA H H 7.86 0.02 1 554 . 98 ALA HA H 4.35 0.02 1 555 . 98 ALA HB H 1.65 0.02 1 556 . 99 ALA N N 120.8 0.2 1 557 . 99 ALA H H 8.66 0.02 1 558 . 99 ALA HA H 3.92 0.02 1 559 . 99 ALA HB H 1.49 0.02 1 560 . 100 ASN N N 117.6 0.2 1 561 . 100 ASN H H 8.55 0.02 1 562 . 100 ASN HA H 4.43 0.02 1 563 . 100 ASN HB2 H 2.93 0.02 2 564 . 100 ASN HB3 H 2.86 0.02 2 565 . 100 ASN HD21 H 7.43 0.02 2 566 . 100 ASN HD22 H 6.95 0.02 2 567 . 100 ASN ND2 N 112.2 0.2 1 568 . 101 ALA N N 121.5 0.2 1 569 . 101 ALA H H 7.78 0.02 1 570 . 101 ALA HA H 4.42 0.02 1 571 . 101 ALA HB H 1.40 0.02 1 572 . 102 GLY N N 109.0 0.2 1 573 . 102 GLY H H 8.00 0.02 1 574 . 102 GLY HA2 H 4.06 0.02 2 575 . 102 GLY HA3 H 3.89 0.02 2 576 . 103 ASP N N 119.6 0.2 1 577 . 103 ASP H H 7.48 0.02 1 578 . 103 ASP HA H 4.68 0.02 1 579 . 103 ASP HB2 H 2.96 0.02 2 580 . 103 ASP HB3 H 2.38 0.02 2 581 . 104 GLY N N 115.8 0.2 1 582 . 104 GLY H H 8.29 0.02 1 583 . 104 GLY HA2 H 2.87 0.02 2 584 . 104 GLY HA3 H 2.06 0.02 2 585 . 105 ALA N N 126.8 0.2 1 586 . 105 ALA H H 8.08 0.02 1 587 . 105 ALA HA H 4.22 0.02 1 588 . 105 ALA HB H 1.48 0.02 1 589 . 106 ALA N N 123.2 0.2 1 590 . 106 ALA H H 7.94 0.02 1 591 . 106 ALA HA H 4.14 0.02 1 592 . 106 ALA HB H 1.40 0.02 1 593 . 107 PHE N N 122.3 0.2 1 594 . 107 PHE H H 8.74 0.02 1 595 . 107 PHE HA H 4.00 0.02 1 596 . 107 PHE HB2 H 3.13 0.02 2 597 . 107 PHE HB3 H 2.94 0.02 2 598 . 107 PHE HD1 H 7.38 0.02 1 599 . 107 PHE HD2 H 7.38 0.02 1 600 . 107 PHE HE1 H 7.41 0.02 1 601 . 107 PHE HE2 H 7.41 0.02 1 602 . 107 PHE HZ H 7.20 0.02 1 603 . 108 GLY N N 106.6 0.2 1 604 . 108 GLY H H 8.27 0.02 1 605 . 108 GLY HA2 H 4.18 0.02 2 606 . 108 GLY HA3 H 3.66 0.02 2 607 . 109 ALA N N 124.9 0.2 1 608 . 109 ALA H H 7.72 0.02 1 609 . 109 ALA HA H 4.23 0.02 1 610 . 109 ALA HB H 1.47 0.02 1 611 . 110 ALA N N 122.8 0.2 1 612 . 110 ALA H H 8.52 0.02 1 613 . 110 ALA HA H 4.16 0.02 1 614 . 110 ALA HB H 1.42 0.02 1 615 . 111 LEU N N 123.3 0.2 1 616 . 111 LEU H H 8.61 0.02 1 617 . 111 LEU HA H 3.87 0.02 1 618 . 111 LEU HB2 H 1.66 0.02 1 619 . 111 LEU HB3 H 1.66 0.02 1 620 . 111 LEU HG H 1.54 0.02 1 621 . 111 LEU HD1 H 1.24 0.02 2 622 . 111 LEU HD2 H 0.88 0.02 2 623 . 112 GLN N N 120.8 0.2 1 624 . 112 GLN H H 7.64 0.02 1 625 . 112 GLN HA H 4.09 0.02 1 626 . 112 GLN HB2 H 2.21 0.02 1 627 . 112 GLN HB3 H 2.21 0.02 1 628 . 112 GLN HE21 H 7.43 0.02 2 629 . 112 GLN HE22 H 6.86 0.02 2 630 . 112 GLN NE2 N 113.1 0.2 1 631 . 113 LYS N N 121.4 0.2 1 632 . 113 LYS H H 7.50 0.02 1 633 . 113 LYS HA H 4.15 0.02 1 634 . 113 LYS HB2 H 2.00 0.02 2 635 . 113 LYS HB3 H 1.74 0.02 2 636 . 113 LYS HG2 H 1.49 0.02 4 637 . 113 LYS HG3 H 1.46 0.02 4 638 . 113 LYS HD2 H 1.60 0.02 4 639 . 113 LYS HD3 H 1.60 0.02 4 640 . 114 LEU N N 122.0 0.2 1 641 . 114 LEU H H 8.67 0.02 1 642 . 114 LEU HA H 4.26 0.02 1 643 . 114 LEU HB2 H 2.00 0.02 1 644 . 114 LEU HB3 H 2.00 0.02 1 645 . 114 LEU HG H 1.24 0.02 1 646 . 114 LEU HD1 H 1.08 0.02 2 647 . 114 LEU HD2 H 0.92 0.02 2 648 . 115 GLY N N 108.3 0.2 1 649 . 115 GLY H H 8.86 0.02 1 650 . 115 GLY HA2 H 4.17 0.02 2 651 . 115 GLY HA3 H 4.10 0.02 2 652 . 116 GLY N N 109.1 0.2 1 653 . 116 GLY H H 7.86 0.02 1 654 . 116 GLY HA2 H 4.03 0.02 2 655 . 116 GLY HA3 H 3.88 0.02 2 656 . 117 THR N N 116.2 0.2 1 657 . 117 THR H H 8.09 0.02 1 658 . 117 THR HA H 4.36 0.02 1 659 . 117 THR HB H 4.41 0.02 1 660 . 117 THR HG2 H 1.42 0.02 1 661 . 118 CYS N N 124.2 0.2 1 662 . 118 CYS H H 7.96 0.02 1 663 . 118 CYS HA H 3.78 0.02 1 664 . 118 CYS HB2 H 2.45 0.02 2 665 . 118 CYS HB3 H 1.18 0.02 2 666 . 119 LYS N N 118.1 0.2 1 667 . 119 LYS H H 6.81 0.02 1 668 . 119 LYS HB2 H 1.47 0.02 2 669 . 119 LYS HB3 H 1.40 0.02 2 670 . 119 LYS HG2 H 1.05 0.02 4 671 . 119 LYS HG3 H 1.05 0.02 4 672 . 119 LYS HD2 H 1.05 0.02 4 673 . 119 LYS HD3 H 1.05 0.02 4 674 . 120 ALA N N 118.1 0.2 1 675 . 120 ALA H H 7.65 0.02 1 676 . 120 ALA HA H 3.83 0.02 1 677 . 120 ALA HB H 1.36 0.02 1 678 . 121 CYS N N 113.8 0.2 1 679 . 121 CYS H H 6.44 0.02 1 680 . 121 CYS HA H 4.36 0.02 1 681 . 121 CYS HB2 H 2.03 0.02 2 682 . 121 CYS HB3 H 3.05 0.02 2 683 . 122 HIS N N 118.9 0.2 1 684 . 122 HIS H H 6.82 0.02 1 685 . 122 HIS HA H 2.61 0.02 1 686 . 122 HIS HB2 H 1.57 0.02 2 687 . 122 HIS HB3 H 1.43 0.02 2 688 . 122 HIS HD1 H 9.42 0.02 1 689 . 122 HIS HD2 H 0.02 0.02 1 690 . 122 HIS HE1 H 0.96 0.02 1 691 . 123 ASP N N 116.8 0.2 1 692 . 123 ASP H H 8.49 0.02 1 693 . 123 ASP HA H 3.93 0.02 1 694 . 123 ASP HB2 H 2.33 0.02 2 695 . 123 ASP HB3 H 2.28 0.02 2 696 . 124 ASP N N 116.6 0.2 1 697 . 124 ASP H H 6.33 0.02 1 698 . 124 ASP HA H 4.53 0.02 1 699 . 124 ASP HB2 H 1.84 0.02 2 700 . 124 ASP HB3 H 1.40 0.02 2 701 . 125 TYR N N 115.8 0.2 1 702 . 125 TYR H H 8.01 0.02 1 703 . 125 TYR HA H 4.94 0.02 1 704 . 125 TYR HB2 H 3.85 0.02 2 705 . 125 TYR HB3 H 3.18 0.02 2 706 . 125 TYR HD1 H 6.77 0.02 1 707 . 125 TYR HD2 H 6.77 0.02 1 708 . 125 TYR HE1 H 7.50 0.02 1 709 . 125 TYR HE2 H 7.50 0.02 1 710 . 126 ARG N N 123.6 0.2 1 711 . 126 ARG H H 8.20 0.02 1 712 . 126 ARG HA H 5.46 0.02 1 713 . 126 ARG HB2 H 2.60 0.02 2 714 . 126 ARG HB3 H 1.41 0.02 2 715 . 127 GLU N N 129.0 0.2 1 716 . 127 GLU H H 9.50 0.02 1 717 . 127 GLU HA H 4.28 0.02 1 718 . 127 GLU HB2 H 2.46 0.02 2 719 . 127 GLU HB3 H 2.39 0.02 2 720 . 127 GLU HG2 H 2.17 0.02 9 721 . 127 GLU HG3 H 1.92 0.02 9 722 . 128 GLU N N 123.1 0.2 1 723 . 128 GLU H H 8.41 0.02 1 724 . 128 GLU HA H 4.21 0.02 1 725 . 128 GLU HB2 H 2.17 0.02 2 726 . 128 GLU HB3 H 1.94 0.02 2 727 . 128 GLU HG2 H 1.79 0.02 9 728 . 128 GLU HG3 H 1.79 0.02 9 729 . 129 ASP N N 127.6 0.2 1 730 . 129 ASP H H 8.00 0.02 1 731 . 129 ASP HA H 4.42 0.02 1 732 . 129 ASP HB2 H 2.73 0.02 2 733 . 129 ASP HB3 H 2.64 0.02 2 stop_ save_