data_5866 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure and NH Exchange Studies of the MutT Pyrophosphohydrolase Complexed with Mg(2+) and 8-oxo-dGMP, a Tightly-bound Product ; _BMRB_accession_number 5866 _BMRB_flat_file_name bmr5866.str _Entry_type original _Submission_date 2003-07-14 _Accession_date 2003-07-14 _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 Massiah M. A. . 2 Saraswat V. . . 3 Azurmendi H. F. . 4 Mildvan A. S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 688 "13C chemical shifts" 282 "15N chemical shifts" 122 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-10-06 original author . stop_ _Original_release_date 2003-10-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure and NH Exchange Studies of the MutT Pyrophosphohydrolase Complexed with Mg(2+) and 8-oxo-dGMP, a Tightly Bound Product ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22820173 _PubMed_ID 12939141 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Massiah M. A. . 2 Saraswat V. . . 3 Azurmendi H. F. . 4 Mildvan A. S. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 42 _Journal_issue 34 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 10140 _Page_last 10154 _Year 2003 _Details . loop_ _Keyword 'MUTATOR PROTEIN' 'NUCLEOSIDE TRIPHOSPHATE PYROPHOSPHOHYDROLASE' 'MUTT PYROPHOSPHOHYDROLASE-METAL-PRODUCT COMPLEX' stop_ save_ ################################## # Molecular system description # ################################## save_system_mutT_protein _Saveframe_category molecular_system _Mol_system_name 'Mutator mutT protein (E.C.3.6.1.-)' _Abbreviation_common 'Mutator mutT protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Mutator mutT protein' $mutT_protein 8-OXO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE $8OG 'MAGNESIUM ION (II)' $MG stop_ _System_molecular_weight . _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_mutT_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Mutator mutT protein' _Abbreviation_common 'Mutator mutT protein' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 129 _Mol_residue_sequence ; MKKLQIAVGIIRNENNEIFI TRRAADAHMANKLEFPGGKI EMGETPEQAVVRELQEEVGI TPQHFSLFEKLEYEFPDRHI TLWFWLVERWEGEPWGKEGQ PGEWMSLVGLNADDFPPANE PVIAKLKRL ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 LYS 4 LEU 5 GLN 6 ILE 7 ALA 8 VAL 9 GLY 10 ILE 11 ILE 12 ARG 13 ASN 14 GLU 15 ASN 16 ASN 17 GLU 18 ILE 19 PHE 20 ILE 21 THR 22 ARG 23 ARG 24 ALA 25 ALA 26 ASP 27 ALA 28 HIS 29 MET 30 ALA 31 ASN 32 LYS 33 LEU 34 GLU 35 PHE 36 PRO 37 GLY 38 GLY 39 LYS 40 ILE 41 GLU 42 MET 43 GLY 44 GLU 45 THR 46 PRO 47 GLU 48 GLN 49 ALA 50 VAL 51 VAL 52 ARG 53 GLU 54 LEU 55 GLN 56 GLU 57 GLU 58 VAL 59 GLY 60 ILE 61 THR 62 PRO 63 GLN 64 HIS 65 PHE 66 SER 67 LEU 68 PHE 69 GLU 70 LYS 71 LEU 72 GLU 73 TYR 74 GLU 75 PHE 76 PRO 77 ASP 78 ARG 79 HIS 80 ILE 81 THR 82 LEU 83 TRP 84 PHE 85 TRP 86 LEU 87 VAL 88 GLU 89 ARG 90 TRP 91 GLU 92 GLY 93 GLU 94 PRO 95 TRP 96 GLY 97 LYS 98 GLU 99 GLY 100 GLN 101 PRO 102 GLY 103 GLU 104 TRP 105 MET 106 SER 107 LEU 108 VAL 109 GLY 110 LEU 111 ASN 112 ALA 113 ASP 114 ASP 115 PHE 116 PRO 117 PRO 118 ALA 119 ASN 120 GLU 121 PRO 122 VAL 123 ILE 124 ALA 125 LYS 126 LEU 127 LYS 128 ARG 129 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 1MUT "Nmr Study Of Mutt Enzyme, A Nucleoside Triphosphate Pyrophosphohydrolase" 100.00 129 100.00 100.00 2.35e-87 PDB 1PPX "Solution Structure Of The Mutt Pyrophosphohydrolase Complexed With Mg(2+) And 8-Oxo-Dgmp, A Tightly-Bound Product" 100.00 129 100.00 100.00 2.35e-87 PDB 1PUN "Solution Structure Of The Mutt Pyrophosphohydrolase Complexed With Mg(2+) And 8-Oxo-Dgmp, A Tightly-Bound Product" 100.00 129 100.00 100.00 2.35e-87 PDB 1PUQ "Solution Structure Of The Mutt Pyrophosphohydrolase Complexed With Mg(2+) And 8-Oxo-Dgmp, A Tightly-Bound Product" 100.00 129 100.00 100.00 2.35e-87 PDB 1PUS "Solution Structure Of The Mutt Pyrophosphohydrolase Complexed With Mg(2+) And 8-Oxo-Dgmp, A Tightly-Bound Product" 100.00 129 100.00 100.00 2.35e-87 PDB 1TUM "Mutt Pyrophosphohydrolase-Metal-Nucleotide-Metal Complex, Nmr, 16 Structures" 100.00 129 100.00 100.00 2.35e-87 PDB 3A6S "Crystal Structure Of The Mutt Protein" 100.00 129 100.00 100.00 2.35e-87 PDB 3A6T "Crystal Structure Of Mutt-8-Oxo-Dgmp Complex" 100.00 129 100.00 100.00 2.35e-87 PDB 3A6U "Crystal Structure Of Mutt-8-Oxo-Dgmp-Mn(Ii) Complex" 100.00 129 100.00 100.00 2.35e-87 PDB 3A6V "Crystal Structure Of The Mutt Protein In Mn(Ii) Bound Holo Form" 100.00 129 100.00 100.00 2.35e-87 DBJ BAB33526 "7,8-dihydro-8-oxoguanine-triphosphatase [Escherichia coli O157:H7 str. Sakai]" 100.00 132 97.67 99.22 1.14e-85 DBJ BAB96667 "nucleoside triphosphate pyrophosphohydrolase, marked preference for dGTP [Escherichia coli str. K-12 substr. W3110]" 100.00 129 100.00 100.00 2.35e-87 DBJ BAG75625 "7,8-dihydro-8-oxoguanine-triphosphatase [Escherichia coli SE11]" 100.00 129 99.22 99.22 1.50e-86 DBJ BAI23463 "nucleoside triphosphate pyrophosphohydrolase MutT [Escherichia coli O26:H11 str. 11368]" 100.00 129 99.22 99.22 1.50e-86 DBJ BAI28979 "nucleoside triphosphate pyrophosphohydrolase MutT [Escherichia coli O103:H2 str. 12009]" 100.00 129 99.22 99.22 1.50e-86 EMBL CAA28523 "unnamed protein product [Escherichia coli]" 100.00 129 100.00 100.00 2.35e-87 EMBL CAA38876 "MutT protein [Escherichia coli str. K-12 substr. W3110]" 100.00 129 100.00 100.00 2.35e-87 EMBL CAB41817 "mutT [Escherichia coli]" 86.05 111 100.00 100.00 2.97e-74 EMBL CAB41818 "mutT [Escherichia coli]" 86.05 111 100.00 100.00 2.97e-74 EMBL CAB41819 "mutT [Escherichia coli]" 86.05 111 99.10 99.10 1.78e-73 GB AAA24620 "mutT, partial [Escherichia coli]" 58.14 75 100.00 100.00 6.40e-45 GB AAC73210 "dGTP-preferring nucleoside triphosphate pyrophosphohydrolase [Escherichia coli str. K-12 substr. MG1655]" 100.00 129 100.00 100.00 2.35e-87 GB AAG54403 "7,8-dihydro-8-oxoguanine-triphosphatase, prefers dGTP, causes AT-GC transversions [Escherichia coli O157:H7 str. EDL933]" 100.00 132 97.67 99.22 1.14e-85 GB AAN41761 "7,8-dihydro-8-oxoguanine-triphosphatase [Shigella flexneri 2a str. 301]" 100.00 129 98.45 98.45 1.36e-85 GB AAN78615 "Mutator mutT protein [Escherichia coli CFT073]" 100.00 132 97.67 99.22 5.27e-86 REF NP_285795 "nucleoside triphosphate pyrophosphohydrolase [Escherichia coli O157:H7 str. EDL933]" 100.00 132 97.67 99.22 1.14e-85 REF NP_308130 "nucleoside triphosphate pyrophosphohydrolase [Escherichia coli O157:H7 str. Sakai]" 100.00 132 97.67 99.22 1.14e-85 REF NP_414641 "dGTP-preferring nucleoside triphosphate pyrophosphohydrolase [Escherichia coli str. K-12 substr. MG1655]" 100.00 129 100.00 100.00 2.35e-87 REF NP_706054 "nucleoside triphosphate pyrophosphohydrolase [Shigella flexneri 2a str. 301]" 100.00 129 98.45 98.45 1.36e-85 REF NP_752071 "nucleoside triphosphate pyrophosphohydrolase [Escherichia coli CFT073]" 100.00 132 97.67 99.22 5.27e-86 SP P08337 "RecName: Full=8-oxo-dGTP diphosphatase; Short=8-oxo-dGTPase; AltName: Full=7,8-dihydro-8-oxoguanine-triphosphatase; AltName: Fu" 100.00 129 100.00 100.00 2.35e-87 stop_ save_ ############# # Ligands # ############# save_8OG _Saveframe_category ligand _Mol_type "non-polymer (DNA linking)" _Name_common "8OG (8-OXO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE)" _BMRB_code . _PDB_code 8OG _Molecular_mass 363.221 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jun 16 14:49:34 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons OP3 OP3 O . 0 . ? P P P . 0 . ? OP1 OP1 O . 0 . ? OP2 OP2 O . 0 . ? O5' O5' O . 0 . ? C5' C5' C . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? C2' C2' C . 0 . ? C1' C1' C . 0 . ? N9 N9 N . 0 . ? C8 C8 C . 0 . ? N7 N7 N . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? O6 O6 O . 0 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? N2 N2 N . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? O8 O8 O . 0 . ? HOP3 HOP3 H . 0 . ? HOP2 HOP2 H . 0 . ? H5' H5' H . 0 . ? H5'' H5'' H . 0 . ? H4' H4' H . 0 . ? H3' H3' H . 0 . ? HO3' HO3' H . 0 . ? H2' H2' H . 0 . ? H2'' H2'' H . 0 . ? H1' H1' H . 0 . ? H7 H7 H . 0 . ? H1 H1 H . 0 . ? H21 H21 H . 0 . ? H22 H22 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 OP3 P ? ? SING OP3 HOP3 ? ? DOUB P OP1 ? ? SING P OP2 ? ? SING P O5' ? ? SING OP2 HOP2 ? ? SING O5' C5' ? ? SING C5' C4' ? ? SING C5' H5' ? ? SING C5' H5'' ? ? SING C4' O4' ? ? SING C4' C3' ? ? SING C4' H4' ? ? SING O4' C1' ? ? SING C3' O3' ? ? SING C3' C2' ? ? SING C3' H3' ? ? SING O3' HO3' ? ? SING C2' C1' ? ? SING C2' H2' ? ? SING C2' H2'' ? ? SING C1' N9 ? ? SING C1' H1' ? ? SING N9 C8 ? ? SING N9 C4 ? ? SING C8 N7 ? ? DOUB C8 O8 ? ? SING N7 C5 ? ? SING N7 H7 ? ? SING C5 C6 ? ? DOUB C5 C4 ? ? DOUB C6 O6 ? ? SING C6 N1 ? ? SING N1 C2 ? ? SING N1 H1 ? ? SING C2 N2 ? ? DOUB C2 N3 ? ? SING N2 H21 ? ? SING N2 H22 ? ? SING N3 C4 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_MG _Saveframe_category ligand _Mol_type non-polymer _Name_common "MG (MAGNESIUM ION)" _BMRB_code . _PDB_code MG _Molecular_mass 24.305 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 14 12:24:59 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons MG MG MG . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $mutT_protein 'E. coli' 562 Bacteria . Escherichia coli 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 $mutT_protein 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $mutT_protein 1 mM . $8OG 1.3 mM . MgCl2 15 mM . d11-Tris-HCl 4 mM . NaCl 21 mM . NaN3 0.34 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.1 loop_ _Task processing stop_ _Details 'F. Delaglio' save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Task 'structure solution' refinement stop_ _Details 'A. Brunger et al.' save_ save_TALOS _Saveframe_category software _Name TALOS _Version 1999.019.15.47 loop_ _Task 'data analysis' stop_ _Details 'Cornilescu, Delaglio, and Bax' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UNITYplus _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ save_2D_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_2D_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ save_15N-1H_IPAP-HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-1H IPAP-HSQC' _Sample_label $sample_1 save_ save_12C/13C-filtered-NOESY-HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name 12C/13C-filtered-NOESY-HSQC _Sample_label $sample_1 save_ save_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_NHCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name NHCACB _Sample_label $sample_1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-1H IPAP-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name 12C/13C-filtered-NOESY-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name NHCACB _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.5 . n/a temperature 295 . K 'ionic strength' 21 . mM pressure 1 . atm 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_citation_label _Correction_value_citation_label . H 1 . ppm . . . . . . $entry_citation $entry_citation . N 15 . ppm . . . . . . $entry_citation $entry_citation . C 13 . ppm . . . . . . $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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Mutator mutT protein' _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 MET HA H 4.08 0.01 1 2 . 1 MET CA C 54.8 0.1 1 3 . 2 LYS H H 8.33 0.01 1 4 . 2 LYS HA H 4.42 0.01 1 5 . 2 LYS HB2 H 1.79 0.01 1 6 . 2 LYS HB3 H 1.79 0.01 1 7 . 2 LYS HG2 H 1.42 0.01 1 8 . 2 LYS HG3 H 1.42 0.01 1 9 . 2 LYS HE2 H 3.00 0.01 1 10 . 2 LYS HE3 H 3.00 0.01 1 11 . 2 LYS CA C 56.6 0.1 1 12 . 2 LYS CB C 33.8 0.1 1 13 . 2 LYS N N 128.1 0.1 1 14 . 3 LYS H H 8.60 0.01 1 15 . 3 LYS HA H 5.36 0.01 1 16 . 3 LYS HB2 H 1.60 0.01 2 17 . 3 LYS HB3 H 1.82 0.01 2 18 . 3 LYS HG2 H 1.29 0.01 1 19 . 3 LYS HG3 H 1.29 0.01 1 20 . 3 LYS HD2 H 2.83 0.01 1 21 . 3 LYS HD3 H 2.83 0.01 1 22 . 3 LYS CA C 57.7 0.1 1 23 . 3 LYS CB C 34.3 0.1 1 24 . 3 LYS N N 125.6 0.1 1 25 . 4 LEU H H 8.81 0.01 1 26 . 4 LEU HA H 4.85 0.01 1 27 . 4 LEU HB2 H 1.56 0.01 1 28 . 4 LEU HB3 H 1.56 0.01 1 29 . 4 LEU HG H 1.71 0.01 1 30 . 4 LEU HD1 H 0.88 0.01 2 31 . 4 LEU HD2 H 0.76 0.01 2 32 . 4 LEU CA C 54.36 0.1 1 33 . 4 LEU CB C 45.9 0.1 1 34 . 4 LEU CD1 C 19.3 0.1 2 35 . 4 LEU CD2 C 25.6 0.1 2 36 . 4 LEU N N 125.1 0.1 1 37 . 5 GLN H H 9.02 0.01 1 38 . 5 GLN HA H 5.41 0.01 1 39 . 5 GLN HB2 H 2.65 0.01 1 40 . 5 GLN HB3 H 2.65 0.01 1 41 . 5 GLN HG2 H 2.35 0.01 2 42 . 5 GLN HG3 H 2.21 0.01 2 43 . 5 GLN HE21 H 7.56 0.01 2 44 . 5 GLN HE22 H 6.97 0.01 2 45 . 5 GLN CA C 55.26 0.1 1 46 . 5 GLN CB C 34.3 0.1 1 47 . 5 GLN N N 124.1 0.1 1 48 . 5 GLN NE2 N 113.8 0.1 1 49 . 6 ILE H H 9.51 0.01 1 50 . 6 ILE HA H 4.60 0.01 1 51 . 6 ILE HB H 1.78 0.01 1 52 . 6 ILE HG2 H 0.49 0.01 1 53 . 6 ILE HD1 H 0.73 0.01 1 54 . 6 ILE CA C 57.88 0.1 1 55 . 6 ILE CB C 38.1 0.1 1 56 . 6 ILE CG2 C 17.8 0.1 1 57 . 6 ILE CD1 C 12.5 0.1 1 58 . 6 ILE N N 126.7 0.1 1 59 . 7 ALA H H 9.03 0.01 1 60 . 7 ALA HA H 5.50 0.01 1 61 . 7 ALA HB H 1.27 0.01 1 62 . 7 ALA CA C 50.42 0.1 1 63 . 7 ALA CB C 22.2 0.1 1 64 . 7 ALA N N 130.8 0.1 1 65 . 8 VAL H H 9.04 0.01 1 66 . 8 VAL HA H 5.21 0.01 1 67 . 8 VAL HB H 1.88 0.01 1 68 . 8 VAL HG1 H 0.42 0.01 2 69 . 8 VAL HG2 H 0.60 0.01 2 70 . 8 VAL CA C 58.26 0.1 1 71 . 8 VAL CB C 34.8 0.1 1 72 . 8 VAL CG1 C 22.7 0.1 2 73 . 8 VAL CG2 C 22.9 0.1 2 74 . 8 VAL N N 115.9 0.1 1 75 . 9 GLY H H 9.19 0.01 1 76 . 9 GLY HA2 H 5.05 0.01 2 77 . 9 GLY HA3 H 3.04 0.01 2 78 . 9 GLY CA C 44.73 0.1 1 79 . 9 GLY N N 110.2 0.1 1 80 . 10 ILE H H 9.51 0.01 1 81 . 10 ILE HA H 3.81 0.01 1 82 . 10 ILE HB H 1.67 0.01 1 83 . 10 ILE HG2 H 0.39 0.01 1 84 . 10 ILE CA C 60.25 0.1 1 85 . 10 ILE CB C 37.7 0.1 1 86 . 10 ILE N N 129.8 0.1 1 87 . 11 ILE H H 9.95 0.01 1 88 . 11 ILE HA H 4.17 0.01 1 89 . 11 ILE HB H 1.55 0.01 1 90 . 11 ILE HG2 H 0.57 0.01 1 91 . 11 ILE HD1 H -0.25 0.01 1 92 . 11 ILE CA C 61.31 0.1 1 93 . 11 ILE CB C 38.6 0.1 1 94 . 11 ILE N N 133.4 0.1 1 95 . 12 ARG H H 8.16 0.01 1 96 . 12 ARG HA H 5.77 0.01 1 97 . 12 ARG HB2 H 2.05 0.01 1 98 . 12 ARG HB3 H 2.05 0.01 1 99 . 12 ARG HG2 H 1.46 0.01 1 100 . 12 ARG HG3 H 1.19 0.01 1 101 . 12 ARG CA C 54.37 0.1 2 102 . 12 ARG CB C 27.50 0.1 2 103 . 12 ARG N N 129.8 0.1 1 104 . 13 ASN H H 8.99 0.01 1 105 . 13 ASN HA H 5.26 0.01 1 106 . 13 ASN HB2 H 3.44 0.01 2 107 . 13 ASN HB3 H 2.67 0.01 2 108 . 13 ASN CA C 51.16 0.1 1 109 . 13 ASN CB C 39.1 0.1 1 110 . 13 ASN N N 126.2 0.1 1 111 . 14 GLU H H 8.94 0.01 1 112 . 14 GLU HA H 4.27 0.01 1 113 . 14 GLU HB2 H 2.24 0.01 1 114 . 14 GLU HB3 H 2.24 0.01 1 115 . 14 GLU HG2 H 1.96 0.01 1 116 . 14 GLU HG3 H 1.96 0.01 1 117 . 14 GLU CA C 58.17 0.1 1 118 . 14 GLU CB C 35.7 0.1 1 119 . 14 GLU N N 118.5 0.1 1 120 . 15 ASN H H 7.79 0.01 1 121 . 15 ASN HA H 4.28 0.01 1 122 . 15 ASN HB2 H 2.86 0.01 2 123 . 15 ASN HB3 H 2.34 0.01 2 124 . 15 ASN CA C 52.25 0.1 1 125 . 15 ASN CB C 38.6 0.1 1 126 . 15 ASN N N 120.0 0.1 1 127 . 16 ASN H H 8.45 0.01 1 128 . 16 ASN HA H 4.28 0.01 1 129 . 16 ASN HB2 H 3.25 0.01 2 130 . 16 ASN HB3 H 2.80 0.01 2 131 . 16 ASN CA C 54.57 0.1 1 132 . 16 ASN CB C 37.7 0.1 1 133 . 16 ASN N N 117.4 0.1 1 134 . 17 GLU H H 7.81 0.01 1 135 . 17 GLU HA H 5.05 0.01 1 136 . 17 GLU HB2 H 1.97 0.01 1 137 . 17 GLU HB3 H 1.97 0.01 1 138 . 17 GLU HG2 H 2.19 0.01 1 139 . 17 GLU HG3 H 2.19 0.01 1 140 . 17 GLU CA C 54.16 0.1 1 141 . 17 GLU CB C 32.3 0.1 1 142 . 17 GLU N N 117.4 0.1 1 143 . 18 ILE H H 9.35 0.01 1 144 . 18 ILE HA H 6.00 0.01 1 145 . 18 ILE HB H 1.87 0.01 1 146 . 18 ILE HG12 H 1.39 0.01 1 147 . 18 ILE HG13 H 1.39 0.01 1 148 . 18 ILE HG2 H 1.00 0.01 1 149 . 18 ILE HD1 H 0.81 0.01 1 150 . 18 ILE CA C 57.20 0.1 1 151 . 18 ILE CB C 40.1 0.1 1 152 . 18 ILE CG2 C 19.8 0.1 1 153 . 18 ILE CD1 C 13.0 0.1 1 154 . 18 ILE N N 120.5 0.1 1 155 . 19 PHE H H 8.00 0.01 1 156 . 19 PHE HA H 3.94 0.01 1 157 . 19 PHE HB2 H 2.25 0.01 1 158 . 19 PHE HB3 H 2.25 0.01 1 159 . 19 PHE HD1 H 7.81 0.01 1 160 . 19 PHE HD2 H 7.81 0.01 1 161 . 19 PHE HE1 H 7.46 0.01 1 162 . 19 PHE HE2 H 7.46 0.01 1 163 . 19 PHE HZ H 7.17 0.01 1 164 . 19 PHE CA C 59.61 0.1 1 165 . 19 PHE CB C 31.8 0.1 1 166 . 19 PHE N N 130.3 0.1 1 167 . 20 ILE H H 8.02 0.01 1 168 . 20 ILE HA H 4.62 0.01 1 169 . 20 ILE HB H 1.75 0.01 1 170 . 20 ILE HG12 H 1.46 0.01 1 171 . 20 ILE HG13 H 1.46 0.01 1 172 . 20 ILE HG2 H 0.96 0.01 1 173 . 20 ILE HD1 H 0.79 0.01 1 174 . 20 ILE CA C 57.65 0.1 1 175 . 20 ILE CB C 40.1 0.1 1 176 . 20 ILE CG2 C 21.2 0.1 1 177 . 20 ILE CD1 C 13.5 0.1 1 178 . 20 ILE N N 132.9 0.1 1 179 . 21 THR H H 7.84 0.01 1 180 . 21 THR HA H 4.99 0.01 1 181 . 21 THR HB H 4.45 0.01 1 182 . 21 THR HG2 H 0.88 0.01 1 183 . 21 THR CA C 59.16 0.1 1 184 . 21 THR CB C 67.7 0.1 1 185 . 21 THR N N 116.9 0.1 1 186 . 22 ARG H H 7.25 0.01 1 187 . 22 ARG HA H 4.71 0.01 1 188 . 22 ARG HB2 H 1.85 0.01 1 189 . 22 ARG HB3 H 1.85 0.01 1 190 . 22 ARG HD2 H 3.15 0.01 1 191 . 22 ARG HD3 H 3.15 0.01 1 192 . 22 ARG CA C 54.17 0.1 1 193 . 22 ARG N N 119.0 0.1 1 194 . 23 ARG H H 8.57 0.01 1 195 . 23 ARG HA H 3.90 0.01 1 196 . 23 ARG HB2 H 1.59 0.01 1 197 . 23 ARG HB3 H 1.59 0.01 1 198 . 23 ARG HG2 H 1.30 0.01 1 199 . 23 ARG HG3 H 1.30 0.01 1 200 . 23 ARG HD2 H 2.87 0.01 1 201 . 23 ARG HD3 H 2.87 0.01 1 202 . 23 ARG CA C 57.40 0.1 1 203 . 23 ARG CB C 30.9 0.1 1 204 . 23 ARG N N 127.7 0.1 1 205 . 24 ALA H H 8.41 0.01 1 206 . 24 ALA HA H 4.14 0.01 1 207 . 24 ALA HB H 1.45 0.01 1 208 . 24 ALA CA C 52.20 0.1 1 209 . 24 ALA CB C 20.7 0.1 1 210 . 24 ALA N N 126.2 0.1 1 211 . 25 ALA H H 8.49 0.01 1 212 . 25 ALA HA H 4.12 0.01 1 213 . 25 ALA HB H 1.40 0.01 1 214 . 25 ALA CA C 54.17 0.1 1 215 . 25 ALA CB C 19.8 0.1 1 216 . 25 ALA N N 123.1 0.1 1 217 . 26 ASP H H 8.02 0.01 1 218 . 26 ASP HA H 4.02 0.01 1 219 . 26 ASP HB2 H 2.84 0.01 2 220 . 26 ASP HB3 H 2.50 0.01 2 221 . 26 ASP CA C 52.20 0.1 1 222 . 26 ASP CB C 41.1 0.1 1 223 . 26 ASP N N 115.9 0.1 1 224 . 27 ALA H H 8.38 0.01 1 225 . 27 ALA HA H 4.30 0.01 1 226 . 27 ALA HB H 1.31 0.01 1 227 . 27 ALA CA C 52.20 0.1 1 228 . 27 ALA CB C 20.18 0.1 1 229 . 27 ALA N N 125.9 0.1 1 230 . 30 ALA H H 8.53 0.01 1 231 . 30 ALA HA H 4.22 0.01 1 232 . 30 ALA HB H 1.34 0.01 1 233 . 30 ALA CA C 55.28 0.1 1 234 . 30 ALA CB C 20.7 0.1 1 235 . 30 ALA N N 124.1 0.1 1 236 . 31 ASN H H 7.29 0.01 1 237 . 31 ASN HA H 4.75 0.01 1 238 . 31 ASN HB2 H 2.83 0.01 2 239 . 31 ASN HB3 H 1.32 0.01 2 240 . 31 ASN HD21 H 7.44 0.01 2 241 . 31 ASN HD22 H 6.86 0.01 2 242 . 31 ASN CA C 54.27 0.1 1 243 . 31 ASN N N 117.4 0.1 1 244 . 31 ASN ND2 N 115.8 0.1 1 245 . 32 LYS H H 7.06 0.01 1 246 . 32 LYS HA H 4.16 0.01 1 247 . 32 LYS HB2 H 1.16 0.01 1 248 . 32 LYS HB3 H 1.16 0.01 1 249 . 32 LYS HG2 H 1.81 0.01 1 250 . 32 LYS HG3 H 1.81 0.01 1 251 . 32 LYS CA C 54.87 0.1 1 252 . 32 LYS N N 121.4 0.1 1 253 . 33 LEU H H 7.85 0.01 1 254 . 33 LEU HA H 4.33 0.01 1 255 . 33 LEU HB2 H 1.15 0.01 1 256 . 33 LEU HB3 H 1.15 0.01 1 257 . 33 LEU HG H 1.65 0.01 1 258 . 33 LEU HD1 H 0.43 0.01 2 259 . 33 LEU HD2 H 0.27 0.01 2 260 . 33 LEU CA C 54.17 0.1 1 261 . 33 LEU CB C 37.2 0.1 1 262 . 33 LEU N N 121.4 0.1 1 263 . 34 GLU H H 8.12 0.01 1 264 . 34 GLU HA H 4.69 0.01 1 265 . 34 GLU HB2 H 2.91 0.01 1 266 . 34 GLU HB3 H 2.91 0.01 1 267 . 34 GLU HG2 H 2.64 0.01 1 268 . 34 GLU HG3 H 2.64 0.01 1 269 . 34 GLU CA C 54.70 0.1 1 270 . 34 GLU N N 112.8 0.1 1 271 . 35 PHE H H 8.20 0.01 1 272 . 35 PHE HA H 5.54 0.01 1 273 . 35 PHE HB2 H 3.57 0.01 2 274 . 35 PHE HB3 H 2.74 0.01 2 275 . 35 PHE HD1 H 7.64 0.01 1 276 . 35 PHE HD2 H 7.64 0.01 1 277 . 35 PHE HE1 H 7.01 0.01 1 278 . 35 PHE HE2 H 7.01 0.01 1 279 . 35 PHE HZ H 6.57 0.01 1 280 . 35 PHE CA C 53.73 0.1 1 281 . 35 PHE CB C 38.1 0.1 1 282 . 35 PHE N N 119.5 0.1 1 283 . 36 PRO HA H 4.50 0.01 1 284 . 36 PRO HB2 H 2.34 0.01 2 285 . 36 PRO HB3 H 2.02 0.01 2 286 . 36 PRO HG2 H 1.66 0.01 1 287 . 36 PRO HG3 H 1.66 0.01 1 288 . 36 PRO HD2 H 4.25 0.01 1 289 . 36 PRO HD3 H 4.25 0.01 1 290 . 36 PRO CA C 62.8 0.1 1 291 . 36 PRO CB C 32.33 0.1 1 292 . 37 GLY H H 8.30 0.01 1 293 . 37 GLY HA2 H 4.93 0.01 2 294 . 37 GLY HA3 H 3.65 0.01 2 295 . 37 GLY CA C 46.38 0.1 1 296 . 37 GLY N N 108.6 0.1 1 297 . 38 GLY H H 8.52 0.01 1 298 . 38 GLY HA2 H 4.24 0.01 2 299 . 38 GLY HA3 H 4.02 0.01 2 300 . 38 GLY CA C 46.55 0.1 1 301 . 38 GLY N N 108.0 0.1 1 302 . 39 LYS H H 8.70 0.01 1 303 . 39 LYS CA C 57.45 0.1 1 304 . 39 LYS N N 122.1 0.1 1 305 . 40 ILE H H 8.39 0.01 1 306 . 40 ILE HA H 3.69 0.01 1 307 . 40 ILE HB H 1.52 0.01 1 308 . 40 ILE HG2 H 0.72 0.01 1 309 . 40 ILE HD1 H 0.47 0.01 1 310 . 40 ILE CA C 61.78 0.1 1 311 . 40 ILE CB C 38.1 0.1 1 312 . 40 ILE CG2 C 17.8 0.1 1 313 . 40 ILE CD1 C 14.9 0.1 1 314 . 40 ILE N N 125.7 0.1 1 315 . 41 GLU H H 9.22 0.01 1 316 . 41 GLU HA H 4.28 0.01 1 317 . 41 GLU HB2 H 2.31 0.01 1 318 . 41 GLU HB3 H 2.31 0.01 1 319 . 41 GLU HG2 H 2.03 0.01 2 320 . 41 GLU HG3 H 1.56 0.01 2 321 . 41 GLU CA C 55.67 0.1 1 322 . 41 GLU CB C 31.4 0.1 1 323 . 41 GLU CG C 35.2 0.1 1 324 . 41 GLU N N 132.3 0.1 1 325 . 42 MET H H 8.72 0.01 1 326 . 42 MET HA H 4.28 0.01 1 327 . 42 MET HB2 H 2.60 0.01 1 328 . 42 MET HB3 H 2.60 0.01 1 329 . 42 MET HG2 H 2.03 0.01 1 330 . 42 MET HG3 H 2.03 0.01 1 331 . 42 MET CA C 57.67 0.1 1 332 . 42 MET CB C 30.4 0.1 1 333 . 42 MET N N 122.0 0.1 1 334 . 43 GLY H H 8.83 0.01 1 335 . 43 GLY HA2 H 4.17 0.01 2 336 . 43 GLY HA3 H 3.69 0.01 2 337 . 43 GLY CA C 45.45 0.1 1 338 . 43 GLY N N 115.9 0.1 1 339 . 44 GLU H H 7.90 0.01 1 340 . 44 GLU HA H 4.64 0.01 1 341 . 44 GLU HB2 H 2.33 0.01 1 342 . 44 GLU HB3 H 2.33 0.01 1 343 . 44 GLU HG2 H 2.04 0.01 1 344 . 44 GLU HG3 H 2.04 0.01 1 345 . 44 GLU CA C 54.91 0.1 1 346 . 44 GLU CB C 36.7 0.1 1 347 . 44 GLU N N 123.1 0.1 1 348 . 45 THR H H 8.24 0.01 1 349 . 45 THR HA H 4.66 0.01 1 350 . 45 THR HB H 3.70 0.01 1 351 . 45 THR HG2 H 2.04 0.01 1 352 . 45 THR CA C 59.50 0.1 1 353 . 45 THR CB C 80.22 0.1 1 354 . 45 THR N N 114.9 0.1 1 355 . 46 PRO HA H 3.46 0.01 1 356 . 46 PRO HB2 H 1.56 0.01 2 357 . 46 PRO HB3 H 1.01 0.01 2 358 . 46 PRO HG2 H 1.32 0.01 2 359 . 46 PRO HG3 H 0.75 0.01 2 360 . 46 PRO CA C 65.89 0.1 1 361 . 46 PRO CB C 31.84 0.1 1 362 . 46 PRO CG C 28.5 0.1 1 363 . 47 GLU H H 8.94 0.01 1 364 . 47 GLU HA H 4.46 0.01 1 365 . 47 GLU CA C 59.62 0.1 1 366 . 47 GLU N N 118.5 0.1 1 367 . 48 GLN H H 7.56 0.01 1 368 . 48 GLN HA H 3.74 0.01 1 369 . 48 GLN HB2 H 1.90 0.01 1 370 . 48 GLN HB3 H 1.90 0.01 1 371 . 48 GLN HG2 H 2.28 0.01 1 372 . 48 GLN HG3 H 2.28 0.01 1 373 . 48 GLN HE21 H 7.47 0.01 1 374 . 48 GLN HE22 H 7.47 0.01 1 375 . 48 GLN CA C 58.30 0.1 1 376 . 48 GLN CB C 34.8 0.1 1 377 . 48 GLN N N 120.5 0.1 1 378 . 48 GLN NE2 N 112.8 0.1 1 379 . 49 ALA H H 8.29 0.01 1 380 . 49 ALA HA H 4.01 0.01 1 381 . 49 ALA HB H 1.30 0.01 1 382 . 49 ALA CA C 55.05 0.1 1 383 . 49 ALA CB C 20.7 0.1 1 384 . 49 ALA N N 123.1 0.1 1 385 . 50 VAL H H 7.50 0.01 1 386 . 50 VAL HA H 3.46 0.01 1 387 . 50 VAL HB H 1.88 0.01 1 388 . 50 VAL HG1 H 0.47 0.01 2 389 . 50 VAL HG2 H -0.27 0.01 2 390 . 50 VAL CA C 65.27 0.1 1 391 . 50 VAL CB C 33.3 0.1 1 392 . 50 VAL CG1 C 23.6 0.1 2 393 . 50 VAL CG2 C 19.3 0.1 2 394 . 50 VAL N N 118.5 0.1 1 395 . 51 VAL H H 6.66 0.01 1 396 . 51 VAL HA H 3.02 0.01 1 397 . 51 VAL HB H 1.88 0.01 1 398 . 51 VAL HG1 H 0.75 0.01 1 399 . 51 VAL HG2 H 0.75 0.01 1 400 . 51 VAL CA C 66.98 0.1 1 401 . 51 VAL CB C 33.3 0.1 1 402 . 51 VAL CG1 C 21.7 0.1 1 403 . 51 VAL CG2 C 21.7 0.1 1 404 . 51 VAL N N 123.6 0.1 1 405 . 52 ARG H H 7.55 0.01 1 406 . 52 ARG HA H 4.02 0.01 1 407 . 52 ARG HB2 H 1.89 0.01 1 408 . 52 ARG HB3 H 1.89 0.01 1 409 . 52 ARG HG2 H 1.67 0.01 1 410 . 52 ARG HG3 H 1.67 0.01 1 411 . 52 ARG HD2 H 3.03 0.01 1 412 . 52 ARG HD3 H 3.03 0.01 1 413 . 52 ARG CA C 59.55 0.1 1 414 . 52 ARG CB C 32.8 0.1 1 415 . 52 ARG N N 120.5 0.1 1 416 . 53 GLU H H 9.01 0.01 1 417 . 53 GLU HA H 3.96 0.01 1 418 . 53 GLU HB2 H 1.79 0.01 1 419 . 53 GLU HB3 H 1.79 0.01 1 420 . 53 GLU CA C 58.94 0.1 1 421 . 53 GLU CB C 28.9 0.1 1 422 . 53 GLU N N 116.9 0.1 1 423 . 54 LEU H H 7.94 0.01 1 424 . 54 LEU HA H 3.90 0.01 1 425 . 54 LEU HB2 H 1.72 0.01 1 426 . 54 LEU HB3 H 1.72 0.01 1 427 . 54 LEU HG H 1.27 0.01 1 428 . 54 LEU HD1 H 0.61 0.01 2 429 . 54 LEU HD2 H 0.30 0.01 2 430 . 54 LEU CA C 58.93 0.1 1 431 . 54 LEU CB C 39.1 0.1 1 432 . 54 LEU CD1 C 25.1 0.1 1 433 . 54 LEU CD2 C 25.1 0.1 1 434 . 54 LEU N N 120.5 0.1 1 435 . 55 GLN H H 7.97 0.01 1 436 . 55 GLN HA H 3.89 0.01 1 437 . 55 GLN HB2 H 2.73 0.01 2 438 . 55 GLN HB3 H 2.39 0.01 2 439 . 55 GLN HG2 H 1.76 0.01 1 440 . 55 GLN HG3 H 1.76 0.01 1 441 . 55 GLN CA C 60.02 0.1 1 442 . 55 GLN CB C 35.2 0.1 1 443 . 55 GLN N N 124.1 0.1 1 444 . 56 GLU H H 8.31 0.01 1 445 . 56 GLU HA H 3.86 0.01 1 446 . 56 GLU HB2 H 2.44 0.01 1 447 . 56 GLU HB3 H 2.44 0.01 1 448 . 56 GLU HG2 H 2.17 0.01 1 449 . 56 GLU HG3 H 2.17 0.01 1 450 . 56 GLU CA C 59.35 0.1 1 451 . 56 GLU CB C 35.7 0.1 1 452 . 56 GLU N N 120.5 0.1 1 453 . 57 GLU H H 8.91 0.01 1 454 . 57 GLU HA H 4.09 0.01 1 455 . 57 GLU HB2 H 1.99 0.01 1 456 . 57 GLU HB3 H 1.99 0.01 1 457 . 57 GLU HG2 H 2.46 0.01 1 458 . 57 GLU HG3 H 2.46 0.01 1 459 . 57 GLU CA C 60.04 0.1 1 460 . 57 GLU CB C 30.9 0.1 1 461 . 57 GLU N N 114.8 0.1 1 462 . 58 VAL H H 7.36 0.01 1 463 . 58 VAL HA H 3.92 0.01 1 464 . 58 VAL HB H 1.97 0.01 1 465 . 58 VAL HG1 H 0.66 0.01 1 466 . 58 VAL HG2 H 0.66 0.01 1 467 . 58 VAL CA C 58.71 0.1 1 468 . 58 VAL CB C 30.8 0.1 1 469 . 58 VAL CG1 C 21.3 0.1 1 470 . 58 VAL CG2 C 21.3 0.1 1 471 . 58 VAL N N 106.6 0.1 1 472 . 59 GLY H H 7.12 0.01 1 473 . 59 GLY HA2 H 4.10 0.01 2 474 . 59 GLY HA3 H 3.91 0.01 2 475 . 59 GLY CA C 47.31 0.1 1 476 . 59 GLY N N 108.1 0.1 1 477 . 60 ILE H H 6.98 0.01 1 478 . 60 ILE HA H 5.25 0.01 1 479 . 60 ILE HB H 1.70 0.01 1 480 . 60 ILE HG2 H 0.36 0.01 1 481 . 60 ILE HD1 H 0.03 0.01 1 482 . 60 ILE CA C 58.28 0.1 1 483 . 60 ILE CB C 40.6 0.1 1 484 . 60 ILE CG2 C 18.8 0.1 1 485 . 60 ILE CD1 C 13.9 0.1 1 486 . 60 ILE N N 111.2 0.1 1 487 . 61 THR H H 8.31 0.01 1 488 . 61 THR HA H 4.67 0.01 1 489 . 61 THR HB H 4.04 0.01 1 490 . 61 THR HG2 H 1.08 0.01 1 491 . 61 THR CA C 58.96 0.1 1 492 . 61 THR CB C 70.1 0.1 1 493 . 61 THR CG2 C 18.5 0.1 1 494 . 61 THR N N 116.4 0.1 1 495 . 62 PRO HA H 4.38 0.01 1 496 . 62 PRO HB2 H 1.73 0.01 1 497 . 62 PRO HB3 H 1.73 0.01 1 498 . 62 PRO HG2 H 1.14 0.01 1 499 . 62 PRO HG3 H 1.14 0.01 1 500 . 62 PRO CA C 63.08 0.1 1 501 . 62 PRO CB C 33.8 0.1 1 502 . 63 GLN H H 9.12 0.01 1 503 . 63 GLN HA H 4.67 0.01 1 504 . 63 GLN HB2 H 2.34 0.01 1 505 . 63 GLN HB3 H 2.34 0.01 1 506 . 63 GLN HG2 H 0.98 0.01 2 507 . 63 GLN HG3 H 1.58 0.01 2 508 . 63 GLN HE21 H 7.28 0.01 2 509 . 63 GLN HE22 H 6.75 0.01 2 510 . 63 GLN CA C 56.35 0.1 1 511 . 63 GLN CB C 32.3 0.1 1 512 . 63 GLN N N 122.6 0.1 1 513 . 63 GLN NE2 N 113.3 0.1 1 514 . 64 HIS H H 8.08 0.01 1 515 . 64 HIS HA H 5.03 0.01 1 516 . 64 HIS HB2 H 3.28 0.01 2 517 . 64 HIS HB3 H 3.08 0.01 2 518 . 64 HIS CA C 55.46 0.1 1 519 . 64 HIS CB C 30.4 0.1 1 520 . 64 HIS N N 119.5 0.1 1 521 . 65 PHE H H 8.31 0.01 1 522 . 65 PHE HA H 5.94 0.01 1 523 . 65 PHE HB2 H 3.26 0.01 2 524 . 65 PHE HB3 H 3.06 0.01 2 525 . 65 PHE HD1 H 6.76 0.01 1 526 . 65 PHE HD2 H 6.76 0.01 1 527 . 65 PHE HE1 H 6.55 0.01 1 528 . 65 PHE HE2 H 6.55 0.01 1 529 . 65 PHE HZ H 6.93 0.01 1 530 . 65 PHE CA C 55.27 0.1 1 531 . 65 PHE CB C 42.0 0.1 1 532 . 65 PHE N N 125.1 0.1 1 533 . 66 SER H H 8.91 0.01 1 534 . 66 SER HA H 5.05 0.01 1 535 . 66 SER HB2 H 3.96 0.01 1 536 . 66 SER HB3 H 3.96 0.01 1 537 . 66 SER CA C 56.98 0.1 1 538 . 66 SER CB C 66.4 0.1 1 539 . 66 SER N N 114.3 0.1 1 540 . 67 LEU H H 9.33 0.01 1 541 . 67 LEU HA H 3.60 0.01 1 542 . 67 LEU HB2 H 1.68 0.01 2 543 . 67 LEU HB3 H 1.46 0.01 2 544 . 67 LEU HG H 0.96 0.01 1 545 . 67 LEU HD1 H 0.73 0.01 2 546 . 67 LEU HD2 H 0.15 0.01 2 547 . 67 LEU CA C 56.53 0.1 1 548 . 67 LEU CB C 40.3 0.1 1 549 . 67 LEU CD1 C 27.0 0.1 2 550 . 67 LEU CD2 C 23.1 0.1 2 551 . 67 LEU N N 128.7 0.1 1 552 . 68 PHE H H 9.54 0.01 1 553 . 68 PHE HA H 4.53 0.01 1 554 . 68 PHE HB2 H 3.06 0.01 2 555 . 68 PHE HB3 H 2.67 0.01 2 556 . 68 PHE HD1 H 7.04 0.01 1 557 . 68 PHE HD2 H 7.04 0.01 1 558 . 68 PHE HE1 H 7.31 0.01 1 559 . 68 PHE HE2 H 7.31 0.01 1 560 . 68 PHE HZ H 6.87 0.01 1 561 . 68 PHE CA C 59.88 0.1 1 562 . 68 PHE CB C 42.5 0.1 1 563 . 68 PHE N N 135.4 0.1 1 564 . 69 GLU H H 7.93 0.01 1 565 . 69 GLU HA H 4.31 0.01 1 566 . 69 GLU HB2 H 1.91 0.01 1 567 . 69 GLU HB3 H 1.91 0.01 1 568 . 69 GLU HG2 H 1.72 0.01 2 569 . 69 GLU HG3 H 1.38 0.01 2 570 . 69 GLU CA C 55.55 0.1 1 571 . 69 GLU CB C 32.8 0.1 1 572 . 69 GLU N N 117.4 0.1 1 573 . 70 LYS H H 8.81 0.01 1 574 . 70 LYS HA H 5.27 0.01 1 575 . 70 LYS HB2 H 1.37 0.01 1 576 . 70 LYS HB3 H 1.37 0.01 1 577 . 70 LYS HG2 H 1.04 0.01 1 578 . 70 LYS HG3 H 1.04 0.01 1 579 . 70 LYS CA C 55.24 0.1 1 580 . 70 LYS CB C 34.7 0.1 1 581 . 70 LYS N N 129.8 0.1 1 582 . 71 LEU H H 8.94 0.01 1 583 . 71 LEU HA H 4.80 0.01 1 584 . 71 LEU HB2 H 1.67 0.01 1 585 . 71 LEU HB3 H 1.67 0.01 1 586 . 71 LEU HD1 H 0.98 0.01 1 587 . 71 LEU HD2 H 0.98 0.01 1 588 . 71 LEU CA C 53.75 0.1 1 589 . 71 LEU CB C 46.4 0.1 1 590 . 71 LEU CD1 C 26.1 0.1 1 591 . 71 LEU CD2 C 26.1 0.1 1 592 . 71 LEU N N 127.2 0.1 1 593 . 72 GLU H H 8.49 0.01 1 594 . 72 GLU HA H 5.27 0.01 1 595 . 72 GLU HB2 H 2.29 0.01 1 596 . 72 GLU HB3 H 2.29 0.01 1 597 . 72 GLU HG2 H 1.80 0.01 1 598 . 72 GLU HG3 H 1.80 0.01 1 599 . 72 GLU CA C 54.35 0.1 1 600 . 72 GLU CB C 35.7 0.1 1 601 . 72 GLU CG C 32.33 0.1 1 602 . 72 GLU N N 121.5 0.1 1 603 . 73 TYR H H 9.16 0.01 1 604 . 73 TYR HA H 4.31 0.01 1 605 . 73 TYR HB2 H 2.49 0.01 1 606 . 73 TYR HB3 H 2.49 0.01 1 607 . 73 TYR HD1 H 6.47 0.01 1 608 . 73 TYR HD2 H 6.47 0.01 1 609 . 73 TYR HE1 H 6.16 0.01 1 610 . 73 TYR HE2 H 6.16 0.01 1 611 . 73 TYR CA C 58.73 0.1 1 612 . 73 TYR CB C 43.0 0.1 1 613 . 73 TYR N N 124.6 0.1 1 614 . 74 GLU H H 7.63 0.01 1 615 . 74 GLU HA H 4.71 0.01 1 616 . 74 GLU HB2 H 2.05 0.01 1 617 . 74 GLU HB3 H 2.05 0.01 1 618 . 74 GLU HG2 H 1.91 0.01 2 619 . 74 GLU HG3 H 1.60 0.01 2 620 . 74 GLU CA C 55.71 0.1 1 621 . 74 GLU N N 128.7 0.1 1 622 . 75 PHE H H 8.73 0.01 1 623 . 75 PHE HA H 4.99 0.01 1 624 . 75 PHE HB2 H 3.73 0.01 2 625 . 75 PHE HB3 H 3.24 0.01 2 626 . 75 PHE HD1 H 7.54 0.01 1 627 . 75 PHE HD2 H 7.54 0.01 1 628 . 75 PHE HE1 H 7.61 0.01 1 629 . 75 PHE HE2 H 7.61 0.01 1 630 . 75 PHE HZ H 7.67 0.01 1 631 . 75 PHE CA C 57.44 0.1 1 632 . 75 PHE CB C 39.6 0.1 1 633 . 75 PHE N N 126.7 0.1 1 634 . 76 PRO HA H 4.45 0.01 1 635 . 76 PRO HB2 H 2.39 0.01 2 636 . 76 PRO HB3 H 2.24 0.01 2 637 . 76 PRO HG2 H 1.92 0.01 1 638 . 76 PRO HG3 H 1.92 0.01 1 639 . 76 PRO HD2 H 4.13 0.01 2 640 . 76 PRO HD3 H 3.68 0.01 2 641 . 76 PRO CA C 65.51 0.1 1 642 . 76 PRO CB C 31.8 0.1 1 643 . 76 PRO CG C 31.8 0.1 1 644 . 77 ASP H H 8.05 0.01 1 645 . 77 ASP HA H 4.56 0.01 1 646 . 77 ASP HB2 H 3.04 0.01 1 647 . 77 ASP HB3 H 3.04 0.01 1 648 . 77 ASP CA C 52.41 0.1 1 649 . 77 ASP N N 110.7 0.1 1 650 . 78 ARG H H 7.39 0.01 1 651 . 78 ARG HA H 4.97 0.01 1 652 . 78 ARG HB2 H 2.08 0.01 1 653 . 78 ARG HB3 H 2.08 0.01 1 654 . 78 ARG HG2 H 1.82 0.01 1 655 . 78 ARG HG3 H 1.53 0.01 1 656 . 78 ARG CA C 56.10 0.1 1 657 . 78 ARG CB C 32.3 0.1 1 658 . 78 ARG N N 117.9 0.1 1 659 . 79 HIS H H 9.19 0.01 1 660 . 79 HIS HA H 5.18 0.01 1 661 . 79 HIS HB2 H 1.68 0.01 1 662 . 79 HIS HB3 H 1.68 0.01 1 663 . 79 HIS CA C 55.25 0.1 1 664 . 79 HIS CB C 30.9 0.1 1 665 . 79 HIS N N 125.1 0.1 1 666 . 80 ILE H H 8.97 0.01 1 667 . 80 ILE HA H 5.41 0.01 1 668 . 80 ILE HB H 1.68 0.01 1 669 . 80 ILE HG12 H 1.28 0.01 2 670 . 80 ILE HG13 H 1.82 0.01 2 671 . 80 ILE HG2 H 1.18 0.01 1 672 . 80 ILE HD1 H 0.96 0.01 1 673 . 80 ILE CA C 59.38 0.1 1 674 . 80 ILE CB C 41.5 0.1 1 675 . 80 ILE CG2 C 21.9 0.1 1 676 . 80 ILE CD1 C 18.8 0.1 1 677 . 80 ILE N N 125.7 0.1 1 678 . 81 THR H H 8.43 0.01 1 679 . 81 THR HA H 4.84 0.01 1 680 . 81 THR HB H 4.03 0.01 1 681 . 81 THR HG2 H 1.33 0.01 1 682 . 81 THR CA C 62.42 0.1 1 683 . 81 THR CB C 70.2 0.1 1 684 . 81 THR N N 124.6 0.1 1 685 . 82 LEU H H 9.47 0.01 1 686 . 82 LEU HA H 4.84 0.01 1 687 . 82 LEU HB2 H 1.42 0.01 2 688 . 82 LEU HB3 H 1.73 0.01 2 689 . 82 LEU HG H 0.74 0.01 1 690 . 82 LEU HD1 H 0.97 0.01 2 691 . 82 LEU HD2 H 0.24 0.01 2 692 . 82 LEU CA C 54.86 0.1 1 693 . 82 LEU CB C 45.9 0.1 1 694 . 82 LEU CD1 C 25.6 0.1 2 695 . 82 LEU CD2 C 16.4 0.1 2 696 . 82 LEU N N 130.8 0.1 1 697 . 83 TRP H H 9.17 0.01 1 698 . 83 TRP HA H 4.43 0.01 1 699 . 83 TRP HB2 H 3.39 0.01 2 700 . 83 TRP HB3 H 2.88 0.01 2 701 . 83 TRP CA C 56.35 0.1 1 702 . 83 TRP N N 125.7 0.1 1 703 . 84 PHE H H 9.16 0.01 1 704 . 84 PHE HA H 4.81 0.01 1 705 . 84 PHE HB2 H 3.38 0.01 2 706 . 84 PHE HB3 H 2.54 0.01 2 707 . 84 PHE HD1 H 6.97 0.01 1 708 . 84 PHE HD2 H 6.97 0.01 1 709 . 84 PHE HE1 H 7.24 0.01 1 710 . 84 PHE HE2 H 7.24 0.01 1 711 . 84 PHE HZ H 7.09 0.01 1 712 . 84 PHE CA C 56.33 0.1 1 713 . 84 PHE N N 122.1 0.1 1 714 . 85 TRP H H 9.30 0.01 1 715 . 85 TRP HA H 5.12 0.01 1 716 . 85 TRP HB2 H 3.22 0.01 2 717 . 85 TRP HB3 H 3.04 0.01 2 718 . 85 TRP HE3 H 7.46 0.01 1 719 . 85 TRP HZ2 H 6.95 0.01 1 720 . 85 TRP HZ3 H 7.28 0.01 1 721 . 85 TRP HH2 H 7.17 0.01 1 722 . 85 TRP CA C 56.12 0.1 1 723 . 85 TRP CB C 32.8 0.1 1 724 . 85 TRP N N 127.7 0.1 1 725 . 86 LEU H H 10.01 0.01 1 726 . 86 LEU HA H 4.77 0.01 1 727 . 86 LEU HB2 H 2.27 0.01 1 728 . 86 LEU HB3 H 2.27 0.01 1 729 . 86 LEU HG H 1.67 0.01 1 730 . 86 LEU HD1 H 1.03 0.01 2 731 . 86 LEU HD2 H 0.57 0.01 2 732 . 86 LEU CA C 55.04 0.1 1 733 . 86 LEU CB C 38.1 0.1 1 734 . 86 LEU N N 129.3 0.1 1 735 . 87 VAL H H 9.88 0.01 1 736 . 87 VAL HA H 4.62 0.01 1 737 . 87 VAL HB H 2.13 0.01 1 738 . 87 VAL HG1 H 1.13 0.01 2 739 . 87 VAL HG2 H 0.73 0.01 2 740 . 87 VAL CA C 62.25 0.1 1 741 . 87 VAL CB C 31.8 0.1 1 742 . 87 VAL CG1 C 23.1 0.1 2 743 . 87 VAL CG2 C 20.2 0.1 2 744 . 87 VAL N N 133.4 0.1 1 745 . 88 GLU H H 8.52 0.01 1 746 . 88 GLU HA H 5.23 0.01 1 747 . 88 GLU HB2 H 2.28 0.01 1 748 . 88 GLU HB3 H 2.28 0.01 1 749 . 88 GLU HG2 H 1.93 0.01 1 750 . 88 GLU HG3 H 1.93 0.01 1 751 . 88 GLU CA C 56.96 0.1 1 752 . 88 GLU CB C 33.3 0.1 1 753 . 88 GLU N N 125.1 0.1 1 754 . 89 ARG H H 8.21 0.01 1 755 . 89 ARG HA H 4.42 0.01 1 756 . 89 ARG HB2 H 1.76 0.01 1 757 . 89 ARG HB3 H 1.76 0.01 1 758 . 89 ARG HG2 H 1.57 0.01 1 759 . 89 ARG HG3 H 1.57 0.01 1 760 . 89 ARG CA C 55.64 0.1 1 761 . 89 ARG CB C 34.3 0.1 1 762 . 89 ARG N N 119.0 0.1 1 763 . 90 TRP H H 8.46 0.01 1 764 . 90 TRP HA H 5.11 0.01 1 765 . 90 TRP HB2 H 3.11 0.01 2 766 . 90 TRP HB3 H 2.68 0.01 2 767 . 90 TRP HE3 H 7.04 0.01 1 768 . 90 TRP HZ2 H 7.81 0.01 1 769 . 90 TRP HZ3 H 7.30 0.01 1 770 . 90 TRP HH2 H 6.96 0.01 1 771 . 90 TRP CA C 57.34 0.1 1 772 . 90 TRP CB C 32.3 0.1 1 773 . 90 TRP N N 127.2 0.1 1 774 . 91 GLU H H 8.45 0.01 1 775 . 91 GLU HA H 4.69 0.01 1 776 . 91 GLU HB2 H 2.26 0.01 1 777 . 91 GLU HB3 H 2.26 0.01 1 778 . 91 GLU HG2 H 1.99 0.01 1 779 . 91 GLU HG3 H 1.99 0.01 1 780 . 91 GLU CA C 55.23 0.1 1 781 . 91 GLU CB C 36.7 0.1 1 782 . 91 GLU N N 121.5 0.1 1 783 . 92 GLY H H 8.71 0.01 1 784 . 92 GLY HA2 H 4.61 0.01 2 785 . 92 GLY HA3 H 3.90 0.01 2 786 . 92 GLY CA C 43.93 0.1 1 787 . 92 GLY N N 115.9 0.1 1 788 . 93 GLU H H 7.97 0.01 1 789 . 93 GLU HA H 5.25 0.01 1 790 . 93 GLU HB2 H 2.05 0.01 2 791 . 93 GLU HB3 H 1.91 0.01 2 792 . 93 GLU HG2 H 2.36 0.01 1 793 . 93 GLU HG3 H 2.36 0.01 1 794 . 93 GLU CA C 52.45 0.1 1 795 . 93 GLU CB C 31.3 0.1 1 796 . 93 GLU N N 120.5 0.1 1 797 . 94 PRO HA H 4.62 0.01 1 798 . 94 PRO HB2 H 2.74 0.01 2 799 . 94 PRO HB3 H 1.88 0.01 2 800 . 94 PRO HG2 H 2.20 0.01 1 801 . 94 PRO HG3 H 2.20 0.01 1 802 . 94 PRO HD2 H 4.01 0.01 2 803 . 94 PRO HD3 H 3.76 0.01 2 804 . 94 PRO CA C 60.9 0.1 1 805 . 94 PRO CB C 31.8 0.1 1 806 . 94 PRO CG C 28.0 0.1 1 807 . 94 PRO CD C 51.22 0.1 1 808 . 95 TRP H H 8.58 0.01 1 809 . 95 TRP HA H 4.77 0.01 1 810 . 95 TRP HB2 H 3.30 0.01 1 811 . 95 TRP HB3 H 3.30 0.01 1 812 . 95 TRP HD1 H 7.52 0.01 1 813 . 95 TRP CA C 55.91 0.1 1 814 . 95 TRP CB C 30.4 0.1 1 815 . 95 TRP N N 121.5 0.1 1 816 . 96 GLY H H 8.86 0.01 1 817 . 96 GLY HA2 H 3.79 0.01 2 818 . 96 GLY HA3 H 4.06 0.01 2 819 . 96 GLY CA C 46.05 0.1 1 820 . 96 GLY N N 108.2 0.1 1 821 . 97 LYS H H 7.50 0.01 1 822 . 97 LYS HA H 4.09 0.01 1 823 . 97 LYS HB2 H 2.24 0.01 1 824 . 97 LYS HB3 H 2.24 0.01 1 825 . 97 LYS CA C 57.35 0.1 1 826 . 97 LYS N N 130.8 0.1 1 827 . 98 GLU H H 8.41 0.01 1 828 . 98 GLU HA H 4.39 0.01 1 829 . 98 GLU HB2 H 2.45 0.01 2 830 . 98 GLU HB3 H 2.23 0.01 2 831 . 98 GLU HG2 H 1.75 0.01 1 832 . 98 GLU HG3 H 1.75 0.01 1 833 . 98 GLU CA C 55.56 0.1 1 834 . 98 GLU CB C 34.8 0.1 1 835 . 98 GLU N N 119.5 0.1 1 836 . 99 GLY H H 8.17 0.01 1 837 . 99 GLY HA2 H 4.13 0.01 2 838 . 99 GLY HA3 H 3.67 0.01 2 839 . 99 GLY CA C 45.45 0.1 1 840 . 99 GLY N N 111.3 0.1 1 841 . 100 GLN HA H 4.75 0.01 1 842 . 101 PRO HA H 4.38 0.01 1 843 . 101 PRO HB2 H 1.92 0.01 1 844 . 101 PRO HB3 H 1.92 0.01 1 845 . 101 PRO HG2 H 2.24 0.01 2 846 . 101 PRO HG3 H 1.65 0.01 2 847 . 101 PRO HD2 H 3.84 0.01 2 848 . 101 PRO HD3 H 3.56 0.01 2 849 . 101 PRO CA C 62.9 0.1 1 850 . 101 PRO CB C 31.84 0.1 1 851 . 101 PRO CD C 50.74 0.1 1 852 . 102 GLY H H 7.96 0.01 1 853 . 102 GLY HA2 H 4.47 0.01 2 854 . 102 GLY HA3 H 3.01 0.01 2 855 . 102 GLY CA C 46.23 0.1 1 856 . 102 GLY N N 110.2 0.1 1 857 . 103 GLU H H 7.95 0.01 1 858 . 103 GLU HA H 4.42 0.01 1 859 . 103 GLU HB2 H 1.92 0.01 1 860 . 103 GLU HB3 H 1.92 0.01 1 861 . 103 GLU CA C 54.59 0.1 1 862 . 103 GLU CB C 34.8 0.1 1 863 . 103 GLU N N 122.1 0.1 1 864 . 104 TRP H H 8.62 0.01 1 865 . 104 TRP HA H 4.81 0.01 1 866 . 104 TRP HB2 H 3.06 0.01 1 867 . 104 TRP HB3 H 3.06 0.01 1 868 . 104 TRP HE1 H 10.6 0.01 1 869 . 104 TRP CA C 57.00 0.1 1 870 . 104 TRP CB C 40.1 0.1 1 871 . 104 TRP N N 124.1 0.1 1 872 . 104 TRP NE1 N 131.4 0.1 1 873 . 105 MET H H 9.59 0.01 1 874 . 105 MET HA H 4.87 0.01 1 875 . 105 MET HB2 H 2.44 0.01 1 876 . 105 MET HB3 H 2.44 0.01 1 877 . 105 MET HG2 H 2.08 0.01 1 878 . 105 MET HG3 H 2.08 0.01 1 879 . 105 MET HE H 1.82 0.01 1 880 . 105 MET CA C 55.03 0.1 1 881 . 105 MET CB C 32.8 0.1 1 882 . 105 MET N N 125.1 0.1 1 883 . 106 SER H H 8.85 0.01 1 884 . 106 SER HA H 4.40 0.01 1 885 . 106 SER HB2 H 4.15 0.01 2 886 . 106 SER HB3 H 3.93 0.01 2 887 . 106 SER CA C 58.92 0.1 1 888 . 106 SER CB C 63.3 0.1 1 889 . 106 SER N N 120.0 0.1 1 890 . 107 LEU H H 8.61 0.01 1 891 . 107 LEU HA H 3.96 0.01 1 892 . 107 LEU HB2 H 1.65 0.01 1 893 . 107 LEU HB3 H 1.65 0.01 1 894 . 107 LEU HD1 H 0.83 0.01 1 895 . 107 LEU HD2 H 0.83 0.01 1 896 . 107 LEU CA C 58.47 0.1 1 897 . 107 LEU CB C 42.5 0.1 1 898 . 107 LEU CD1 C 25.6 0.1 1 899 . 107 LEU CD2 C 25.6 0.1 1 900 . 107 LEU N N 129.3 0.1 1 901 . 108 VAL H H 8.05 0.01 1 902 . 108 VAL HA H 3.75 0.01 1 903 . 108 VAL HB H 2.11 0.01 1 904 . 108 VAL HG1 H 0.99 0.01 1 905 . 108 VAL HG2 H 0.99 0.01 1 906 . 108 VAL CA C 64.85 0.1 1 907 . 108 VAL CB C 31.4 0.1 1 908 . 108 VAL CG1 C 21.7 0.1 1 909 . 108 VAL CG2 C 21.7 0.1 1 910 . 108 VAL N N 115.9 0.1 1 911 . 109 GLY H H 7.53 0.01 1 912 . 109 GLY HA2 H 3.75 0.01 2 913 . 109 GLY HA3 H 4.15 0.01 2 914 . 109 GLY CA C 44.95 0.1 1 915 . 109 GLY N N 108.7 0.1 1 916 . 110 LEU H H 7.27 0.01 1 917 . 110 LEU HA H 4.16 0.01 1 918 . 110 LEU HB2 H 1.78 0.01 2 919 . 110 LEU HB3 H 1.17 0.01 2 920 . 110 LEU HG H 2.17 0.01 1 921 . 110 LEU HD1 H 0.84 0.01 2 922 . 110 LEU HD2 H 0.63 0.01 2 923 . 110 LEU CA C 55.90 0.1 1 924 . 110 LEU CB C 43.0 0.1 1 925 . 110 LEU CD1 C 24.1 0.1 1 926 . 110 LEU CD2 C 24.1 0.1 1 927 . 110 LEU N N 122.1 0.1 1 928 . 111 ASN H H 9.76 0.01 1 929 . 111 ASN HA H 4.87 0.01 1 930 . 111 ASN HB2 H 3.14 0.01 2 931 . 111 ASN HB3 H 2.69 0.01 2 932 . 111 ASN HD21 H 7.54 0.01 2 933 . 111 ASN HD22 H 6.77 0.01 2 934 . 111 ASN CA C 51.38 0.1 1 935 . 111 ASN CB C 39.6 0.1 1 936 . 111 ASN N N 125.7 0.1 1 937 . 111 ASN ND2 N 114.3 0.1 1 938 . 112 ALA H H 9.35 0.01 1 939 . 112 ALA HA H 3.86 0.01 1 940 . 112 ALA HB H 1.42 0.01 1 941 . 112 ALA CA C 55.69 0.1 1 942 . 112 ALA CB C 18.8 0.1 1 943 . 112 ALA N N 129.3 0.1 1 944 . 113 ASP H H 8.45 0.01 1 945 . 113 ASP HA H 4.44 0.01 1 946 . 113 ASP HB2 H 2.67 0.01 2 947 . 113 ASP HB3 H 2.49 0.01 2 948 . 113 ASP CA C 56.54 0.1 1 949 . 113 ASP CB C 40.1 0.1 1 950 . 113 ASP N N 118.5 0.1 1 951 . 114 ASP H H 7.98 0.01 1 952 . 114 ASP HA H 4.53 0.01 1 953 . 114 ASP HB2 H 2.79 0.01 2 954 . 114 ASP HB3 H 2.54 0.01 2 955 . 114 ASP CA C 55.44 0.1 1 956 . 114 ASP CB C 40.6 0.1 1 957 . 114 ASP N N 118.5 0.1 1 958 . 115 PHE H H 7.71 0.01 1 959 . 115 PHE HA H 5.15 0.01 1 960 . 115 PHE HB2 H 2.78 0.01 1 961 . 115 PHE HB3 H 2.78 0.01 1 962 . 115 PHE HD1 H 6.96 0.01 1 963 . 115 PHE HD2 H 6.96 0.01 1 964 . 115 PHE HE1 H 6.72 0.01 1 965 . 115 PHE HE2 H 6.72 0.01 1 966 . 115 PHE HZ H 6.89 0.01 1 967 . 115 PHE N N 121.5 0.1 1 968 . 117 PRO HA H 4.31 0.01 1 969 . 117 PRO HG2 H 2.22 0.01 2 970 . 117 PRO HG3 H 2.42 0.01 2 971 . 117 PRO HD2 H 4.09 0.01 2 972 . 117 PRO HD3 H 3.75 0.01 2 973 . 117 PRO CA C 65.3 0.1 1 974 . 117 PRO CB C 32.3 0.1 1 975 . 117 PRO CG C 29.4 0.1 1 976 . 118 ALA H H 7.85 0.01 1 977 . 118 ALA HA H 3.74 0.01 1 978 . 118 ALA HB H 1.04 0.01 1 979 . 118 ALA CA C 53.56 0.1 1 980 . 118 ALA CB C 19.3 0.1 1 981 . 118 ALA N N 124.5 0.1 1 982 . 119 ASN H H 7.79 0.01 1 983 . 119 ASN HA H 4.16 0.01 1 984 . 119 ASN HB2 H 3.00 0.01 1 985 . 119 ASN HB3 H 2.89 0.01 1 986 . 119 ASN CA C 54.39 0.1 1 987 . 119 ASN CB C 37.2 0.1 1 988 . 119 ASN N N 112.3 0.1 1 989 . 120 GLU H H 7.42 0.01 1 990 . 120 GLU HA H 3.72 0.01 1 991 . 120 GLU HB2 H 2.18 0.01 2 992 . 120 GLU HB3 H 2.36 0.01 2 993 . 120 GLU HG2 H 2.23 0.01 1 994 . 120 GLU HG3 H 2.23 0.01 1 995 . 120 GLU CA C 63.07 0.1 1 996 . 120 GLU CB C 35.2 0.1 1 997 . 120 GLU N N 126.2 0.1 1 998 . 121 PRO HA H 4.31 0.01 1 999 . 121 PRO HB2 H 2.26 0.01 2 1000 . 121 PRO HB3 H 2.07 0.01 2 1001 . 121 PRO HG2 H 2.07 0.01 2 1002 . 121 PRO HG3 H 1.68 0.01 2 1003 . 121 PRO HD2 H 3.74 0.01 1 1004 . 121 PRO HD3 H 3.74 0.01 1 1005 . 121 PRO CA C 65.72 0.1 1 1006 . 121 PRO CB C 30.90 0.1 1 1007 . 121 PRO CG C 29.4 0.1 1 1008 . 122 VAL H H 6.76 0.01 1 1009 . 122 VAL HA H 3.39 0.01 1 1010 . 122 VAL HB H 1.63 0.01 1 1011 . 122 VAL HG1 H 0.45 0.01 2 1012 . 122 VAL HG2 H -0.20 0.01 2 1013 . 122 VAL CA C 65.72 0.1 1 1014 . 122 VAL CB C 31.8 0.1 1 1015 . 122 VAL CG1 C 21.7 0.1 2 1016 . 122 VAL CG2 C 22.2 0.1 2 1017 . 122 VAL N N 120.0 0.1 1 1018 . 123 ILE H H 7.86 0.01 1 1019 . 123 ILE HA H 3.38 0.01 1 1020 . 123 ILE HB H 1.67 0.01 1 1021 . 123 ILE HG12 H 1.45 0.01 2 1022 . 123 ILE HG13 H 1.19 0.01 2 1023 . 123 ILE HG2 H 0.65 0.01 1 1024 . 123 ILE HD1 H -0.23 0.01 1 1025 . 123 ILE CA C 65.71 0.1 1 1026 . 123 ILE CB C 37.2 0.1 1 1027 . 123 ILE CG2 C 17.8 0.1 1 1028 . 123 ILE CD1 C 12.0 0.1 1 1029 . 123 ILE N N 122.6 0.1 1 1030 . 124 ALA H H 7.74 0.01 1 1031 . 124 ALA HA H 3.94 0.01 1 1032 . 124 ALA HB H 1.38 0.01 1 1033 . 124 ALA CA C 55.47 0.1 1 1034 . 124 ALA CB C 18.3 0.1 1 1035 . 124 ALA N N 121.5 0.1 1 1036 . 125 LYS H H 7.48 0.01 1 1037 . 125 LYS HA H 3.90 0.01 1 1038 . 125 LYS HB2 H 1.87 0.01 2 1039 . 125 LYS HB3 H 1.40 0.01 2 1040 . 125 LYS HG2 H 1.26 0.01 1 1041 . 125 LYS HG3 H 1.26 0.01 1 1042 . 125 LYS HE2 H 3.02 0.01 1 1043 . 125 LYS HE3 H 3.02 0.01 1 1044 . 125 LYS CA C 59.90 0.1 1 1045 . 125 LYS CB C 30.4 0.1 1 1046 . 125 LYS N N 119.4 0.1 1 1047 . 126 LEU H H 8.58 0.01 1 1048 . 126 LEU HA H 3.97 0.01 1 1049 . 126 LEU HB2 H 1.90 0.01 1 1050 . 126 LEU HB3 H 1.90 0.01 1 1051 . 126 LEU HG H 1.40 0.01 1 1052 . 126 LEU HD1 H 0.39 0.01 2 1053 . 126 LEU HD2 H 0.99 0.01 2 1054 . 126 LEU CA C 57.75 0.1 1 1055 . 126 LEU CB C 43.0 0.1 1 1056 . 126 LEU CD1 C 24.1 0.1 2 1057 . 126 LEU CD2 C 26.1 0.1 2 1058 . 126 LEU N N 122.5 0.1 1 1059 . 127 LYS H H 7.73 0.01 1 1060 . 127 LYS HA H 3.94 0.01 1 1061 . 127 LYS HB2 H 1.74 0.01 1 1062 . 127 LYS HB3 H 1.74 0.01 1 1063 . 127 LYS HG2 H 1.94 0.01 2 1064 . 127 LYS HG3 H 1.33 0.01 2 1065 . 127 LYS HE2 H 3.39 0.01 1 1066 . 127 LYS HE3 H 3.39 0.01 1 1067 . 127 LYS CA C 58.94 0.1 1 1068 . 127 LYS CB C 33.3 0.1 1 1069 . 127 LYS N N 116.9 0.1 1 1070 . 128 ARG H H 7.36 0.01 1 1071 . 128 ARG HA H 4.37 0.01 1 1072 . 128 ARG HB2 H 1.98 0.01 2 1073 . 128 ARG HB3 H 1.80 0.01 2 1074 . 128 ARG HG2 H 1.64 0.01 1 1075 . 128 ARG HG3 H 1.64 0.01 1 1076 . 128 ARG HD2 H 3.19 0.01 1 1077 . 128 ARG HD3 H 3.19 0.01 1 1078 . 128 ARG CA C 56.11 0.1 1 1079 . 128 ARG CB C 30.9 0.1 1 1080 . 128 ARG N N 119.0 0.1 1 1081 . 129 LEU H H 7.32 0.01 1 1082 . 129 LEU HA H 4.06 0.01 1 1083 . 129 LEU HB2 H 1.93 0.01 2 1084 . 129 LEU HB3 H 1.78 0.01 2 1085 . 129 LEU HG H 1.55 0.01 1 1086 . 129 LEU HD1 H 0.92 0.01 1 1087 . 129 LEU HD2 H 0.92 0.01 1 1088 . 129 LEU CA C 57.63 0.1 1 1089 . 129 LEU CB C 43.0 0.1 1 1090 . 129 LEU CD1 C 24.1 0.1 1 1091 . 129 LEU CD2 C 24.1 0.1 1 1092 . 129 LEU N N 128.7 0.1 1 stop_ save_