data_6581 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Sequence-specific 1H, 13C and 15N resonance assignments of hemopoietic cell kinase SH3 domains in complex with a synthetic peptide ; _BMRB_accession_number 6581 _BMRB_flat_file_name bmr6581.str _Entry_type original _Submission_date 2005-04-05 _Accession_date 2005-04-05 _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 Schmidt Holger . . 2 Stoldt Matthias . . 3 Tran Tuyen . . 4 Hoffmann Silke . . 5 Willbold Dieter . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 496 "13C chemical shifts" 358 "15N chemical shifts" 91 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-02-07 original author . stop_ _Original_release_date 2007-02-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of a Hck SH3 Domain Ligand Complex Reveals Novel Interaction Modes ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17141806 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Schmidt Holger . . 2 Hoffmann Silke . . 3 Tran Tuyen . . 4 Stoldt Matthias . . 5 Stangler Thomas . . 6 Wiesehan Katja . . 7 Willbold Dieter . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 365 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1517 _Page_last 1532 _Year 2007 _Details . loop_ _Keyword 'human Hck' 'SH3-ligand interaction' 'Src-type tyrosine kinase' 'NMR assignment' 'complex structure' stop_ save_ ################################## # Molecular system description # ################################## save_system_HckSH3-PD1 _Saveframe_category molecular_system _Mol_system_name 'Hematopoetic cell kinase SH3 domain - peptide complex' _Abbreviation_common HckSH3-PD1 _Enzyme_commission_number 2.7.1.112 loop_ _Mol_system_component_name _Mol_label 'Hck SH3' $HckSH3 peptide $PD1 stop_ _System_molecular_weight 10876 _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details ; The first residue of the peptide PD1 named Ac_H corresponds to acetylated HIS, the last residue L_HN2 corresponds to amidated LEU. ; save_ ######################## # Monomeric polymers # ######################## save_HckSH3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'hematopoetic cell kinase SH3 domain' _Abbreviation_common HckSH3 _Molecular_mass 9487 _Mol_thiol_state 'not present' _Details ; AA sequence 61-141 of the SH3 domain of human Hck, 5 additional residues attached to the N-terminus. ; ############################## # Polymer residue sequence # ############################## _Residue_count 86 _Mol_residue_sequence ; GPLGSPGPNSHNSNTPGIRE AGSEDIIVVALYDYEAIHHE DLSFQKGDQMVVLEESGEWW KARSLATRKEGYIPSNYVAR VDSLET ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 LEU 4 GLY 5 SER 6 PRO 7 GLY 8 PRO 9 ASN 10 SER 11 HIS 12 ASN 13 SER 14 ASN 15 THR 16 PRO 17 GLY 18 ILE 19 ARG 20 GLU 21 ALA 22 GLY 23 SER 24 GLU 25 ASP 26 ILE 27 ILE 28 VAL 29 VAL 30 ALA 31 LEU 32 TYR 33 ASP 34 TYR 35 GLU 36 ALA 37 ILE 38 HIS 39 HIS 40 GLU 41 ASP 42 LEU 43 SER 44 PHE 45 GLN 46 LYS 47 GLY 48 ASP 49 GLN 50 MET 51 VAL 52 VAL 53 LEU 54 GLU 55 GLU 56 SER 57 GLY 58 GLU 59 TRP 60 TRP 61 LYS 62 ALA 63 ARG 64 SER 65 LEU 66 ALA 67 THR 68 ARG 69 LYS 70 GLU 71 GLY 72 TYR 73 ILE 74 PRO 75 SER 76 ASN 77 TYR 78 VAL 79 ALA 80 ARG 81 VAL 82 ASP 83 SER 84 LEU 85 GLU 86 THR stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value SWISS-PROT P08631 'Tyrosine-protein kinase HCK (Hemopoietic cell kinase) (p59-HCK/p60-HCK)' 94.19 526 100.00 100.00 3.39e-41 REF XP_514571 'PREDICTED: hemopoietic cell kinase [Pan troglodytes]' 94.19 635 98.77 100.00 2.22e-40 REF NP_002101 'hemopoietic cell kinase isoform p61HCK [Homo sapiens]' 94.19 526 100.00 100.00 3.39e-41 GenBank AAI08931 'Hemopoietic cell kinase [Homo sapiens]' 94.19 526 100.00 100.00 3.39e-41 GenBank AAH94847 'Hemopoietic cell kinase [Homo sapiens]' 94.19 526 100.00 100.00 3.39e-41 GenBank AAH14435 'Hemopoietic cell kinase [Homo sapiens]' 94.19 526 100.00 100.00 3.39e-41 GenBank AAA52644 'protein-tyrosine kinase' 94.19 505 100.00 100.00 3.20e-41 GenBank AAA52643 'protein-tyrosine kinase' 94.19 505 100.00 100.00 3.28e-41 EMBL CAI22967 'hemopoietic cell kinase [Homo sapiens]' 94.19 504 98.77 98.77 2.41e-39 EMBL CAI22966 'hemopoietic cell kinase [Homo sapiens]' 94.19 505 100.00 100.00 3.20e-41 EMBL CAI19695 'hemopoietic cell kinase [Homo sapiens]' 94.19 504 98.77 98.77 2.41e-39 EMBL CAI19694 'hemopoietic cell kinase [Homo sapiens]' 94.19 505 100.00 100.00 3.20e-41 DBJ BAG60878 'unnamed protein product [Homo sapiens]' 94.19 505 100.00 100.00 3.20e-41 DBJ BAF83617 'unnamed protein product [Homo sapiens]' 94.19 506 100.00 100.00 3.23e-41 DBJ BAB15482 'unnamed protein product [Homo sapiens]' 94.19 505 100.00 100.00 2.87e-41 PDB 5HCK 'Human Hck Sh3 Domain, Nmr, Minimized Average Structure' 81.40 72 100.00 100.00 3.02e-33 PDB 4HCK 'Human Hck Sh3 Domain, Nmr, 25 Structures' 81.40 72 100.00 100.00 3.02e-33 PDB 2OJ2 'Nmr Structure Analysis Of The Hematopoetic Cell Kinase Sh3 Domain Complexed With An Artificial High Affinity Ligand (Pd1)' 100.00 86 100.00 100.00 1.94e-43 PDB 2OI3 'Nmr Structure Analysis Of The Hematopoetic Cell Kinase Sh3 Domain Complexed With An Artificial High Affinity Ligand (Pd1)' 100.00 86 100.00 100.00 1.94e-43 PDB 2HCK 'Src Family Kinase Hck-Quercetin Complex' 73.26 438 100.00 100.00 1.48e-29 PDB 2C0T 'Src Family Kinase Hck With Bound Inhibitor A-641359' 70.93 454 100.00 100.00 2.36e-28 PDB 2C0O 'Src Family Kinase Hck With Bound Inhibitor A-770041' 70.93 454 100.00 100.00 2.36e-28 PDB 2C0I 'Src Family Kinase Hck With Bound Inhibitor A-420983' 70.93 454 100.00 100.00 2.36e-28 PDB 1QCF 'Crystal Structure Of Hck In Complex With A Src Family- Selective Tyrosine Kinase Inhibitor' 70.93 454 100.00 100.00 2.36e-28 PDB 1BU1 'Src Family Kinase Hck Sh3 Domain' 66.28 57 100.00 100.00 6.64e-26 PDB 1AD5 'Src Family Kinase Hck-Amp-Pnp Complex' 73.26 438 100.00 100.00 1.48e-29 BMRB 4122 'Hematopoietic cell kinase' 81.40 72 100.00 100.00 3.02e-33 stop_ save_ save_PD1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'PD1 peptide' _Abbreviation_common PD1 _Molecular_mass 1389 _Mol_thiol_state 'not present' _Details ; Synthetic peptide of 12 amino acids with its N-and C-terminal ends being acetylated and amidated, respectively. This peptide was identified as high affinity ligand of HckSH3 from screening a phage displayed peptide library Peptide PD1 was purchased as reversed phase high performance liquid chromatography purified product (Jerini BioTools GmbH, Berlin, Germany). Identity was confirmed by matrix assisted laser desorption ionization time of flight mass spectrometry (MALDI-TOF-MS) ; _Residue_count 12 _Mol_residue_sequence XHSKYPLPPLPSLX loop_ _Residue_seq_code _Residue_label 1 ACE 2 HIS 3 SER 4 LYS 5 TYR 6 PRO 7 LEU 8 PRO 9 PRO 10 LEU 11 PRO 12 SER 13 LEU 14 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_ACE _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'ACETYL GROUP' _BMRB_code . _PDB_code ACE _Standard_residue_derivative . _Molecular_mass 44.053 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 20 14:18:16 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? O O O . 0 . ? CH3 CH3 C . 0 . ? H H H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 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 DOUB C O ? ? SING C CH3 ? ? SING C H ? ? SING CH3 H1 ? ? SING CH3 H2 ? ? SING CH3 H3 ? ? stop_ save_ save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'AMINO GROUP' _BMRB_code . _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 20 13:59:18 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 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 N HN1 ? ? SING N HN2 ? ? stop_ save_ ############# # Ligands # ############# save_ACE _Saveframe_category ligand _Mol_type non-polymer _Name_common ACE _Molecular_mass . _Details . _Mol_thiol_state . _Sequence_homology_query_date . save_ save_NH2 _Saveframe_category ligand _Mol_type non-polymer _Name_common NH2 _Molecular_mass . _Details . _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 $HckSH3 Human 9606 Eukaryota Metazoa . . $PD1 . . . . . . stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $HckSH3 'recombinant technology' 'E. coli' . . BL21 plasmid pGEX6P2 $PD1 'chemical synthesis' . . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HckSH3 1.3 mM '[U-13C; U-15N]' $PD1 1.3 mM . KPO4 20 mM . NaCl 20 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer VARIAN _Model Unity_INOVA _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer VARIAN _Model Unity_INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_N-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name N-HSQC _Sample_label $sample_one save_ save_C-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name C-HSQC _Sample_label $sample_one save_ save_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_one save_ save_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _Sample_label $sample_one save_ save_H(CCO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH _Sample_label $sample_one save_ save_HNHA_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label $sample_one save_ save_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_one save_ save_HCCH-COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _Sample_label $sample_one save_ save_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample_one save_ save_N-NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name N-NOESY _Sample_label $sample_one save_ save_C-NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name C-NOESY _Sample_label $sample_one save_ save_C/N-filtered/edited_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name 'C/N-filtered/edited NOESY' _Sample_label $sample_one save_ save_C/N-double_filtered_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name 'C/N-double filtered NOESY' _Sample_label $sample_one save_ save_C/N-double_filtered_COSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name 'C/N-double filtered COSY' _Sample_label $sample_one save_ save_C/N-double_filtered_TOCSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name 'C/N-double filtered TOCSY' _Sample_label $sample_one save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name N-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name C-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name N-NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name C-NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name 'C/N-filtered/edited NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_13 _Saveframe_category NMR_applied_experiment _Experiment_name 'C/N-double filtered NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_14 _Saveframe_category NMR_applied_experiment _Experiment_name 'C/N-double filtered COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_15 _Saveframe_category NMR_applied_experiment _Experiment_name 'C/N-double filtered TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_ExpCondition _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.7 0.1 pH temperature 298 0.5 K 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449550 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329242 $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_ChemShifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $ExpCondition _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Hck SH3' _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 GLY CA C 43.4 0.06 1 2 . 1 GLY HA2 H 3.98 0.02 1 3 . 1 GLY HA3 H 3.98 0.02 1 4 . 2 PRO CD C 49.6 0.06 1 5 . 2 PRO CA C 63.1 0.06 1 6 . 2 PRO HA H 4.47 0.02 1 7 . 2 PRO CB C 32.3 0.06 1 8 . 2 PRO HB2 H 1.95 0.02 2 9 . 2 PRO HB3 H 2.31 0.02 2 10 . 2 PRO CG C 27.1 0.06 1 11 . 2 PRO HG2 H 2.01 0.02 1 12 . 2 PRO HG3 H 2.01 0.02 1 13 . 2 PRO HD2 H 3.58 0.02 1 14 . 2 PRO HD3 H 3.58 0.02 1 15 . 2 PRO C C 176.8 0.06 1 16 . 3 LEU N N 122.4 0.06 1 17 . 3 LEU H H 8.54 0.02 1 18 . 3 LEU CA C 55.4 0.06 1 19 . 3 LEU HA H 4.34 0.02 1 20 . 3 LEU CB C 42.5 0.06 1 21 . 3 LEU HB2 H 1.60 0.02 2 22 . 3 LEU HB3 H 1.67 0.02 2 23 . 3 LEU CG C 26.9 0.06 1 24 . 3 LEU HG H 1.65 0.02 1 25 . 3 LEU HD1 H 0.93 0.02 2 26 . 3 LEU HD2 H 0.87 0.02 2 27 . 3 LEU CD1 C 25.0 0.06 1 28 . 3 LEU CD2 C 23.4 0.06 1 29 . 3 LEU C C 177.7 0.06 1 30 . 4 GLY N N 109.6 0.06 1 31 . 4 GLY H H 8.39 0.02 1 32 . 4 GLY CA C 45.1 0.06 1 33 . 4 GLY HA2 H 3.96 0.02 1 34 . 4 GLY HA3 H 3.96 0.02 1 35 . 4 GLY C C 173.6 0.06 1 36 . 5 SER N N 116.7 0.06 1 37 . 5 SER H H 8.17 0.02 1 38 . 5 SER CA C 56.4 0.06 1 39 . 5 SER HA H 4.78 0.02 1 40 . 5 SER CB C 63.6 0.06 1 41 . 5 SER HB2 H 3.82 0.02 2 42 . 5 SER HB3 H 3.87 0.02 2 43 . 6 PRO CD C 50.8 0.06 1 44 . 6 PRO CA C 63.4 0.06 1 45 . 6 PRO HA H 4.49 0.02 1 46 . 6 PRO CB C 32.2 0.06 1 47 . 6 PRO HB2 H 1.96 0.02 2 48 . 6 PRO HB3 H 2.28 0.02 2 49 . 6 PRO CG C 27.2 0.06 1 50 . 6 PRO HG2 H 2.01 0.02 1 51 . 6 PRO HG3 H 2.01 0.02 1 52 . 6 PRO HD2 H 3.72 0.02 2 53 . 6 PRO HD3 H 3.82 0.02 2 54 . 6 PRO C C 177.0 0.06 1 55 . 7 GLY N N 109.0 0.06 1 56 . 7 GLY H H 8.29 0.02 1 57 . 7 GLY CA C 44.7 0.06 1 58 . 7 GLY HA2 H 4.07 0.02 2 59 . 7 GLY HA3 H 4.15 0.02 2 60 . 8 PRO CD C 49.8 0.06 1 61 . 8 PRO CA C 63.4 0.06 1 62 . 8 PRO HA H 4.42 0.02 1 63 . 8 PRO CB C 32.2 0.06 1 64 . 8 PRO HB2 H 1.95 0.02 2 65 . 8 PRO HB3 H 2.28 0.02 2 66 . 8 PRO CG C 27.1 0.06 1 67 . 8 PRO HG2 H 2.01 0.02 1 68 . 8 PRO HG3 H 2.01 0.02 1 69 . 8 PRO HD2 H 3.62 0.02 1 70 . 8 PRO HD3 H 3.62 0.02 1 71 . 8 PRO C C 176.9 0.06 1 72 . 9 ASN N N 118.2 0.06 1 73 . 9 ASN H H 8.60 0.02 1 74 . 9 ASN CA C 53.2 0.06 1 75 . 9 ASN HA H 4.74 0.02 1 76 . 9 ASN CB C 38.9 0.06 1 77 . 9 ASN HB2 H 2.75 0.02 2 78 . 9 ASN HB3 H 2.87 0.02 2 79 . 9 ASN ND2 N 112.8 0.06 1 80 . 9 ASN HD21 H 6.95 0.02 2 81 . 9 ASN HD22 H 7.62 0.02 2 82 . 9 ASN C C 175.2 0.06 1 83 . 10 SER N N 115.8 0.06 1 84 . 10 SER H H 8.17 0.02 1 85 . 10 SER CA C 58.7 0.06 1 86 . 10 SER HA H 4.38 0.02 1 87 . 10 SER CB C 63.9 0.06 1 88 . 10 SER HB2 H 3.81 0.02 2 89 . 10 SER HB3 H 3.84 0.02 2 90 . 10 SER C C 173.2 0.06 1 91 . 11 HIS N N 120.2 0.06 1 92 . 11 HIS H H 8.51 0.02 1 93 . 11 HIS CA C 55.7 0.06 1 94 . 11 HIS HA H 4.69 0.02 1 95 . 11 HIS CB C 29.3 0.06 1 96 . 11 HIS HB2 H 3.15 0.02 2 97 . 11 HIS HB3 H 3.26 0.02 2 98 . 11 HIS CD2 C 119.8 0.06 1 99 . 11 HIS CE1 C 136.9 0.06 1 100 . 11 HIS HD2 H 7.21 0.02 1 101 . 11 HIS HE1 H 8.39 0.02 1 102 . 11 HIS C C 174.2 0.06 1 103 . 12 ASN N N 120.0 0.06 1 104 . 12 ASN H H 8.40 0.02 1 105 . 12 ASN CA C 53.2 0.06 1 106 . 12 ASN HA H 4.74 0.02 1 107 . 12 ASN CB C 39.1 0.06 1 108 . 12 ASN HB2 H 2.74 0.02 2 109 . 12 ASN HB3 H 2.84 0.02 2 110 . 12 ASN ND2 N 112.6 0.06 1 111 . 12 ASN HD21 H 6.92 0.02 2 112 . 12 ASN HD22 H 7.58 0.02 2 113 . 12 ASN C C 175.0 0.06 1 114 . 13 SER N N 116.3 0.06 1 115 . 13 SER H H 8.37 0.02 1 116 . 13 SER CA C 58.8 0.06 1 117 . 13 SER HA H 4.43 0.02 1 118 . 13 SER CB C 63.9 0.06 1 119 . 13 SER HB2 H 3.84 0.02 2 120 . 13 SER HB3 H 3.88 0.02 2 121 . 13 SER C C 174.1 0.06 1 122 . 14 ASN N N 120.4 0.06 1 123 . 14 ASN H H 8.53 0.02 1 124 . 14 ASN CA C 53.4 0.06 1 125 . 14 ASN HA H 4.77 0.02 1 126 . 14 ASN CB C 39.0 0.06 1 127 . 14 ASN HB2 H 2.76 0.02 2 128 . 14 ASN HB3 H 2.86 0.02 2 129 . 14 ASN ND2 N 112.6 0.06 1 130 . 14 ASN HD21 H 6.91 0.02 2 131 . 14 ASN HD22 H 7.59 0.02 2 132 . 14 ASN C C 174.8 0.06 1 133 . 15 THR N N 116.5 0.06 1 134 . 15 THR H H 8.12 0.02 1 135 . 15 THR CA C 59.8 0.06 1 136 . 15 THR HA H 4.59 0.02 1 137 . 15 THR CB C 69.8 0.06 1 138 . 15 THR HB H 4.13 0.02 1 139 . 15 THR HG2 H 1.21 0.02 1 140 . 15 THR CG2 C 21.4 0.06 1 141 . 16 PRO CD C 51.1 0.06 1 142 . 16 PRO CA C 63.6 0.06 1 143 . 16 PRO HA H 4.42 0.02 1 144 . 16 PRO CB C 32.2 0.06 1 145 . 16 PRO HB2 H 1.94 0.02 2 146 . 16 PRO HB3 H 2.28 0.02 2 147 . 16 PRO CG C 27.4 0.06 1 148 . 16 PRO HG2 H 1.99 0.02 2 149 . 16 PRO HG3 H 2.04 0.02 2 150 . 16 PRO HD2 H 3.71 0.02 2 151 . 16 PRO HD3 H 3.82 0.02 2 152 . 16 PRO C C 177.2 0.06 1 153 . 17 GLY N N 109.2 0.06 1 154 . 17 GLY H H 8.47 0.02 1 155 . 17 GLY CA C 45.2 0.06 1 156 . 17 GLY HA2 H 3.93 0.02 2 157 . 17 GLY HA3 H 3.95 0.02 2 158 . 17 GLY C C 173.8 0.06 1 159 . 18 ILE N N 120.0 0.06 1 160 . 18 ILE H H 7.93 0.02 1 161 . 18 ILE CA C 61.1 0.06 1 162 . 18 ILE HA H 4.18 0.02 1 163 . 18 ILE CB C 38.8 0.06 1 164 . 18 ILE HB H 1.84 0.02 1 165 . 18 ILE HG2 H 0.88 0.02 1 166 . 18 ILE CG2 C 17.5 0.06 1 167 . 18 ILE CG1 C 27.3 0.06 1 168 . 18 ILE HG12 H 1.16 0.02 2 169 . 18 ILE HG13 H 1.42 0.02 2 170 . 18 ILE HD1 H 0.84 0.02 1 171 . 18 ILE CD1 C 12.8 0.06 1 172 . 18 ILE C C 176.0 0.06 1 173 . 19 ARG N N 125.2 0.06 1 174 . 19 ARG H H 8.43 0.02 1 175 . 19 ARG CA C 56.0 0.06 1 176 . 19 ARG HA H 4.34 0.02 1 177 . 19 ARG CB C 30.9 0.06 1 178 . 19 ARG HB2 H 1.75 0.02 2 179 . 19 ARG HB3 H 1.82 0.02 2 180 . 19 ARG CG C 27.1 0.06 1 181 . 19 ARG HG2 H 1.58 0.02 2 182 . 19 ARG HG3 H 1.61 0.02 2 183 . 19 ARG CD C 43.4 0.06 1 184 . 19 ARG HD2 H 3.18 0.02 1 185 . 19 ARG HD3 H 3.18 0.02 1 186 . 19 ARG NE N 84.5 0.06 1 187 . 19 ARG HE H 7.25 0.02 1 188 . 19 ARG C C 175.9 0.06 1 189 . 20 GLU N N 123.0 0.06 1 190 . 20 GLU H H 8.54 0.02 1 191 . 20 GLU CA C 56.4 0.06 1 192 . 20 GLU HA H 4.25 0.02 1 193 . 20 GLU CB C 30.3 0.06 1 194 . 20 GLU HB2 H 1.92 0.02 2 195 . 20 GLU HB3 H 2.05 0.02 2 196 . 20 GLU CG C 36.2 0.06 1 197 . 20 GLU HG2 H 2.22 0.02 2 198 . 20 GLU HG3 H 2.30 0.02 2 199 . 20 GLU C C 176.0 0.06 1 200 . 21 ALA N N 125.4 0.06 1 201 . 21 ALA H H 8.43 0.02 1 202 . 21 ALA CA C 52.9 0.06 1 203 . 21 ALA HA H 4.30 0.02 1 204 . 21 ALA HB H 1.39 0.02 1 205 . 21 ALA CB C 19.2 0.06 1 206 . 21 ALA C C 178.0 0.06 1 207 . 22 GLY N N 109.0 0.06 1 208 . 22 GLY H H 8.56 0.02 1 209 . 22 GLY CA C 45.3 0.06 1 210 . 22 GLY HA2 H 4.01 0.02 1 211 . 22 GLY HA3 H 4.01 0.02 1 212 . 22 GLY C C 174.2 0.06 1 213 . 23 SER N N 115.4 0.06 1 214 . 23 SER H H 8.16 0.02 1 215 . 23 SER CA C 58.6 0.06 1 216 . 23 SER HA H 4.44 0.02 1 217 . 23 SER CB C 64.0 0.06 1 218 . 23 SER HB2 H 3.84 0.02 2 219 . 23 SER HB3 H 3.88 0.02 2 220 . 23 SER C C 174.3 0.06 1 221 . 24 GLU N N 122.1 0.06 1 222 . 24 GLU H H 8.54 0.02 1 223 . 24 GLU CA C 56.2 0.06 1 224 . 24 GLU HA H 4.34 0.02 1 225 . 24 GLU CB C 30.1 0.06 1 226 . 24 GLU HB2 H 1.90 0.02 2 227 . 24 GLU HB3 H 2.06 0.02 2 228 . 24 GLU CG C 36.2 0.06 1 229 . 24 GLU HG2 H 2.27 0.02 1 230 . 24 GLU HG3 H 2.27 0.02 1 231 . 24 GLU C C 175.7 0.06 1 232 . 25 ASP N N 120.8 0.06 1 233 . 25 ASP H H 8.13 0.02 1 234 . 25 ASP CA C 54.7 0.06 1 235 . 25 ASP HA H 4.52 0.02 1 236 . 25 ASP CB C 41.6 0.06 1 237 . 25 ASP HB2 H 2.49 0.02 1 238 . 25 ASP HB3 H 2.49 0.02 1 239 . 25 ASP C C 175.6 0.06 1 240 . 26 ILE N N 123.7 0.06 1 241 . 26 ILE H H 8.85 0.02 1 242 . 26 ILE CA C 61.1 0.06 1 243 . 26 ILE HA H 4.00 0.02 1 244 . 26 ILE CB C 38.3 0.06 1 245 . 26 ILE HB H 1.81 0.02 1 246 . 26 ILE HG2 H 0.67 0.02 1 247 . 26 ILE CG2 C 17.0 0.06 1 248 . 26 ILE CG1 C 26.8 0.06 1 249 . 26 ILE HG12 H 1.02 0.02 2 250 . 26 ILE HG13 H 1.51 0.02 2 251 . 26 ILE HD1 H 0.67 0.02 1 252 . 26 ILE CD1 C 12.7 0.06 1 253 . 26 ILE C C 173.9 0.06 1 254 . 27 ILE N N 127.3 0.06 1 255 . 27 ILE H H 8.24 0.02 1 256 . 27 ILE CA C 58.9 0.06 1 257 . 27 ILE HA H 5.04 0.02 1 258 . 27 ILE CB C 38.3 0.06 1 259 . 27 ILE HB H 1.81 0.02 1 260 . 27 ILE HG2 H 0.83 0.02 1 261 . 27 ILE CG2 C 17.6 0.06 1 262 . 27 ILE CG1 C 27.7 0.06 1 263 . 27 ILE HG12 H 1.19 0.02 2 264 . 27 ILE HG13 H 1.46 0.02 2 265 . 27 ILE HD1 H 0.78 0.02 1 266 . 27 ILE CD1 C 12.0 0.06 1 267 . 27 ILE C C 176.5 0.06 1 268 . 28 VAL N N 118.0 0.06 1 269 . 28 VAL H H 9.17 0.02 1 270 . 28 VAL CA C 57.6 0.06 1 271 . 28 VAL HA H 5.27 0.02 1 272 . 28 VAL CB C 35.7 0.06 1 273 . 28 VAL HB H 1.91 0.02 1 274 . 28 VAL HG1 H 0.62 0.02 2 275 . 28 VAL HG2 H 0.86 0.02 2 276 . 28 VAL CG1 C 18.6 0.06 1 277 . 28 VAL CG2 C 21.7 0.06 1 278 . 28 VAL C C 173.2 0.06 1 279 . 29 VAL N N 118.5 0.06 1 280 . 29 VAL H H 9.17 0.02 1 281 . 29 VAL CA C 57.9 0.06 1 282 . 29 VAL HA H 5.10 0.02 1 283 . 29 VAL CB C 35.1 0.06 1 284 . 29 VAL HB H 1.74 0.02 1 285 . 29 VAL HG1 H 0.82 0.02 2 286 . 29 VAL HG2 H 0.87 0.02 2 287 . 29 VAL CG1 C 19.2 0.06 1 288 . 29 VAL CG2 C 21.8 0.06 1 289 . 29 VAL C C 174.2 0.06 1 290 . 30 ALA N N 126.7 0.06 1 291 . 30 ALA H H 8.45 0.02 1 292 . 30 ALA CA C 52.4 0.06 1 293 . 30 ALA HA H 4.36 0.02 1 294 . 30 ALA HB H 1.65 0.02 1 295 . 30 ALA CB C 21.8 0.06 1 296 . 30 ALA C C 178.9 0.06 1 297 . 31 LEU N N 126.9 0.06 1 298 . 31 LEU H H 9.42 0.02 1 299 . 31 LEU CA C 55.6 0.06 1 300 . 31 LEU HA H 3.95 0.02 1 301 . 31 LEU CB C 43.1 0.06 1 302 . 31 LEU HB2 H 0.63 0.02 2 303 . 31 LEU HB3 H 1.13 0.02 2 304 . 31 LEU CG C 26.9 0.06 1 305 . 31 LEU HG H 1.36 0.02 1 306 . 31 LEU HD1 H 0.67 0.02 2 307 . 31 LEU HD2 H 0.64 0.02 2 308 . 31 LEU CD1 C 25.3 0.06 1 309 . 31 LEU CD2 C 21.7 0.06 1 310 . 31 LEU C C 174.6 0.06 1 311 . 32 TYR N N 111.9 0.06 1 312 . 32 TYR H H 7.27 0.02 1 313 . 32 TYR CA C 54.4 0.06 1 314 . 32 TYR HA H 4.74 0.02 1 315 . 32 TYR CB C 43.5 0.06 1 316 . 32 TYR HB2 H 2.39 0.02 2 317 . 32 TYR HB3 H 3.25 0.02 2 318 . 32 TYR HD1 H 6.71 0.02 1 319 . 32 TYR HD2 H 6.71 0.02 1 320 . 32 TYR HE1 H 6.62 0.02 1 321 . 32 TYR HE2 H 6.62 0.02 1 322 . 32 TYR CD1 C 134.0 0.06 1 323 . 32 TYR CE1 C 117.8 0.06 1 324 . 32 TYR C C 173.4 0.06 1 325 . 33 ASP N N 118.0 0.06 1 326 . 33 ASP H H 8.43 0.02 1 327 . 33 ASP CA C 54.7 0.06 1 328 . 33 ASP HA H 4.71 0.02 1 329 . 33 ASP CB C 41.9 0.06 1 330 . 33 ASP HB2 H 2.64 0.02 2 331 . 33 ASP HB3 H 2.83 0.02 2 332 . 33 ASP C C 175.5 0.06 1 333 . 34 TYR N N 120.2 0.06 1 334 . 34 TYR H H 8.58 0.02 1 335 . 34 TYR CA C 57.9 0.06 1 336 . 34 TYR HA H 4.57 0.02 1 337 . 34 TYR CB C 41.8 0.06 1 338 . 34 TYR HB2 H 0.71 0.02 2 339 . 34 TYR HB3 H 2.33 0.02 2 340 . 34 TYR HD1 H 6.92 0.02 1 341 . 34 TYR HD2 H 6.92 0.02 1 342 . 34 TYR HE1 H 6.76 0.02 1 343 . 34 TYR HE2 H 6.76 0.02 1 344 . 34 TYR CD1 C 133.9 0.06 1 345 . 34 TYR CE1 C 117.5 0.06 1 346 . 34 TYR C C 173.1 0.06 1 347 . 35 GLU N N 128.4 0.06 1 348 . 35 GLU H H 7.40 0.02 1 349 . 35 GLU CA C 53.7 0.06 1 350 . 35 GLU HA H 4.14 0.02 1 351 . 35 GLU CB C 30.3 0.06 1 352 . 35 GLU HB2 H 1.62 0.02 1 353 . 35 GLU HB3 H 1.62 0.02 1 354 . 35 GLU CG C 35.8 0.06 1 355 . 35 GLU HG2 H 2.02 0.02 1 356 . 35 GLU HG3 H 2.02 0.02 1 357 . 35 GLU C C 173.7 0.06 1 358 . 36 ALA N N 124.9 0.06 1 359 . 36 ALA H H 7.98 0.02 1 360 . 36 ALA CA C 53.8 0.06 1 361 . 36 ALA HA H 3.63 0.02 1 362 . 36 ALA HB H 1.25 0.02 1 363 . 36 ALA CB C 20.2 0.06 1 364 . 36 ALA C C 177.7 0.06 1 365 . 37 ILE N N 122.8 0.06 1 366 . 37 ILE H H 7.84 0.02 1 367 . 37 ILE CA C 62.1 0.06 1 368 . 37 ILE HA H 3.75 0.02 1 369 . 37 ILE CB C 40.5 0.06 1 370 . 37 ILE HB H 1.18 0.02 1 371 . 37 ILE HG2 H 0.29 0.02 1 372 . 37 ILE CG2 C 16.3 0.06 1 373 . 37 ILE CG1 C 27.7 0.06 1 374 . 37 ILE HG12 H 0.95 0.02 2 375 . 37 ILE HG13 H 1.45 0.02 2 376 . 37 ILE HD1 H 1.03 0.02 1 377 . 37 ILE CD1 C 13.9 0.06 1 378 . 37 ILE C C 175.5 0.06 1 379 . 38 HIS N N 117.4 0.06 1 380 . 38 HIS H H 7.76 0.02 1 381 . 38 HIS CA C 53.1 0.06 1 382 . 38 HIS HA H 4.67 0.02 1 383 . 38 HIS CB C 29.0 0.06 1 384 . 38 HIS HB2 H 3.17 0.02 2 385 . 38 HIS HB3 H 3.30 0.02 2 386 . 38 HIS CD2 C 119.9 0.06 1 387 . 38 HIS CE1 C 134.0 0.06 1 388 . 38 HIS HD2 H 6.71 0.02 1 389 . 38 HIS HE1 H 8.03 0.02 1 390 . 39 HIS CA C 59.1 0.06 1 391 . 39 HIS HA H 4.34 0.02 1 392 . 39 HIS CB C 29.1 0.06 1 393 . 39 HIS HB2 H 3.21 0.02 2 394 . 39 HIS HB3 H 3.29 0.02 2 395 . 39 HIS CD2 C 119.8 0.06 1 396 . 39 HIS CE1 C 137.3 0.06 1 397 . 39 HIS HD2 H 7.30 0.02 1 398 . 39 HIS HE1 H 8.36 0.02 1 399 . 39 HIS C C 175.7 0.06 1 400 . 40 GLU N N 116.7 0.06 1 401 . 40 GLU H H 9.80 0.02 1 402 . 40 GLU CA C 56.7 0.06 1 403 . 40 GLU HA H 4.52 0.02 1 404 . 40 GLU CB C 28.7 0.06 1 405 . 40 GLU HB2 H 2.23 0.02 2 406 . 40 GLU HB3 H 2.50 0.02 2 407 . 40 GLU CG C 36.4 0.06 1 408 . 40 GLU HG2 H 2.21 0.02 2 409 . 40 GLU HG3 H 2.40 0.02 2 410 . 40 GLU C C 176.0 0.06 1 411 . 41 ASP N N 123.9 0.06 1 412 . 41 ASP H H 7.92 0.02 1 413 . 41 ASP CA C 54.7 0.06 1 414 . 41 ASP HA H 5.52 0.02 1 415 . 41 ASP CB C 42.6 0.06 1 416 . 41 ASP HB2 H 3.18 0.02 2 417 . 41 ASP HB3 H 3.21 0.02 2 418 . 41 ASP C C 175.8 0.06 1 419 . 42 LEU N N 124.5 0.06 1 420 . 42 LEU H H 9.05 0.02 1 421 . 42 LEU CA C 53.8 0.06 1 422 . 42 LEU HA H 4.63 0.02 1 423 . 42 LEU CB C 44.7 0.06 1 424 . 42 LEU HB2 H 0.99 0.02 2 425 . 42 LEU HB3 H 1.85 0.02 2 426 . 42 LEU CG C 26.6 0.06 1 427 . 42 LEU HG H 1.68 0.02 1 428 . 42 LEU HD1 H 0.74 0.02 2 429 . 42 LEU HD2 H 0.82 0.02 2 430 . 42 LEU CD1 C 25.3 0.06 1 431 . 42 LEU CD2 C 24.8 0.06 1 432 . 42 LEU C C 175.0 0.06 1 433 . 43 SER N N 116.7 0.06 1 434 . 43 SER H H 7.75 0.02 1 435 . 43 SER CA C 58.3 0.06 1 436 . 43 SER HA H 4.79 0.02 1 437 . 43 SER CB C 64.6 0.06 1 438 . 43 SER HB2 H 3.79 0.02 2 439 . 43 SER HB3 H 4.04 0.02 2 440 . 43 SER C C 173.9 0.06 1 441 . 44 PHE N N 116.7 0.06 1 442 . 44 PHE H H 8.83 0.02 1 443 . 44 PHE CA C 56.4 0.06 1 444 . 44 PHE HA H 4.94 0.02 1 445 . 44 PHE CB C 40.6 0.06 1 446 . 44 PHE HB2 H 3.32 0.02 2 447 . 44 PHE HB3 H 3.43 0.02 2 448 . 44 PHE HD1 H 7.10 0.02 1 449 . 44 PHE HD2 H 7.10 0.02 1 450 . 44 PHE HE1 H 7.51 0.02 1 451 . 44 PHE HE2 H 7.51 0.02 1 452 . 44 PHE CD1 C 134.3 0.06 1 453 . 44 PHE CE1 C 131.4 0.06 1 454 . 44 PHE CZ C 128.3 0.06 1 455 . 44 PHE HZ H 6.84 0.02 1 456 . 44 PHE C C 173.7 0.06 1 457 . 45 GLN N N 120.2 0.06 1 458 . 45 GLN H H 9.08 0.02 1 459 . 45 GLN CA C 53.7 0.06 1 460 . 45 GLN HA H 5.06 0.02 1 461 . 45 GLN CB C 32.7 0.06 1 462 . 45 GLN HB2 H 1.99 0.02 2 463 . 45 GLN HB3 H 2.10 0.02 2 464 . 45 GLN CG C 35.2 0.06 1 465 . 45 GLN HG2 H 2.36 0.02 1 466 . 45 GLN HG3 H 2.36 0.02 1 467 . 45 GLN NE2 N 112.4 0.06 1 468 . 45 GLN HE21 H 6.80 0.02 2 469 . 45 GLN HE22 H 7.69 0.02 2 470 . 45 GLN C C 174.9 0.06 1 471 . 46 LYS N N 122.1 0.06 1 472 . 46 LYS H H 9.31 0.02 1 473 . 46 LYS CA C 58.8 0.06 1 474 . 46 LYS HA H 3.39 0.02 1 475 . 46 LYS CB C 32.6 0.06 1 476 . 46 LYS HB2 H 1.50 0.02 2 477 . 46 LYS HB3 H 1.67 0.02 2 478 . 46 LYS CG C 24.5 0.06 1 479 . 46 LYS HG2 H 1.10 0.02 2 480 . 46 LYS HG3 H 1.13 0.02 2 481 . 46 LYS CD C 29.7 0.06 1 482 . 46 LYS HD2 H 1.63 0.02 2 483 . 46 LYS HD3 H 1.65 0.02 2 484 . 46 LYS CE C 42.1 0.06 1 485 . 46 LYS HE2 H 2.95 0.02 1 486 . 46 LYS HE3 H 2.95 0.02 1 487 . 46 LYS C C 176.9 0.06 1 488 . 47 GLY N N 115.4 0.06 1 489 . 47 GLY H H 8.92 0.02 1 490 . 47 GLY CA C 45.0 0.06 1 491 . 47 GLY HA2 H 3.44 0.02 2 492 . 47 GLY HA3 H 4.51 0.02 2 493 . 47 GLY C C 174.2 0.06 1 494 . 48 ASP N N 122.8 0.06 1 495 . 48 ASP H H 8.64 0.02 1 496 . 48 ASP CA C 55.7 0.06 1 497 . 48 ASP HA H 4.56 0.02 1 498 . 48 ASP CB C 41.3 0.06 1 499 . 48 ASP HB2 H 2.66 0.02 2 500 . 48 ASP HB3 H 3.00 0.02 2 501 . 48 ASP C C 175.6 0.06 1 502 . 49 GLN N N 118.5 0.06 1 503 . 49 GLN H H 8.47 0.02 1 504 . 49 GLN CA C 54.6 0.06 1 505 . 49 GLN HA H 5.45 0.02 1 506 . 49 GLN CB C 31.1 0.06 1 507 . 49 GLN HB2 H 1.92 0.02 2 508 . 49 GLN HB3 H 2.01 0.02 2 509 . 49 GLN CG C 34.6 0.06 1 510 . 49 GLN HG2 H 2.05 0.02 2 511 . 49 GLN HG3 H 2.59 0.02 2 512 . 49 GLN NE2 N 109.4 0.06 1 513 . 49 GLN HE21 H 6.70 0.02 2 514 . 49 GLN HE22 H 7.23 0.02 2 515 . 49 GLN C C 176.6 0.06 1 516 . 50 MET N N 121.3 0.06 1 517 . 50 MET H H 9.17 0.02 1 518 . 50 MET CA C 54.3 0.06 1 519 . 50 MET HA H 5.11 0.02 1 520 . 50 MET CB C 39.0 0.06 1 521 . 50 MET HB2 H 1.46 0.02 2 522 . 50 MET HB3 H 1.72 0.02 2 523 . 50 MET CG C 32.9 0.06 1 524 . 50 MET HG2 H 2.09 0.02 2 525 . 50 MET HG3 H 2.34 0.02 2 526 . 50 MET HE H 0.99 0.02 1 527 . 50 MET CE C 17.2 0.06 1 528 . 50 MET C C 173.1 0.06 1 529 . 51 VAL N N 120.2 0.06 1 530 . 51 VAL H H 8.90 0.02 1 531 . 51 VAL CA C 59.9 0.06 1 532 . 51 VAL HA H 4.91 0.02 1 533 . 51 VAL CB C 34.1 0.06 1 534 . 51 VAL HB H 1.85 0.02 1 535 . 51 VAL HG1 H 0.89 0.02 2 536 . 51 VAL HG2 H 0.93 0.02 2 537 . 51 VAL CG1 C 21.0 0.06 1 538 . 51 VAL CG2 C 21.8 0.06 1 539 . 51 VAL C C 175.6 0.06 1 540 . 52 VAL N N 127.1 0.06 1 541 . 52 VAL H H 8.90 0.02 1 542 . 52 VAL CA C 64.0 0.06 1 543 . 52 VAL HA H 3.88 0.02 1 544 . 52 VAL CB C 32.0 0.06 1 545 . 52 VAL HB H 1.85 0.02 1 546 . 52 VAL HG1 H 0.55 0.02 2 547 . 52 VAL HG2 H 0.91 0.02 2 548 . 52 VAL CG1 C 21.8 0.06 1 549 . 52 VAL CG2 C 24.3 0.06 1 550 . 52 VAL C C 174.7 0.06 1 551 . 53 LEU N N 128.2 0.06 1 552 . 53 LEU H H 9.22 0.02 1 553 . 53 LEU CA C 55.4 0.06 1 554 . 53 LEU HA H 4.40 0.02 1 555 . 53 LEU CB C 43.1 0.06 1 556 . 53 LEU HB2 H 1.21 0.02 2 557 . 53 LEU HB3 H 1.61 0.02 2 558 . 53 LEU CG C 27.1 0.06 1 559 . 53 LEU HG H 1.59 0.02 1 560 . 53 LEU HD1 H 0.70 0.02 2 561 . 53 LEU HD2 H 0.72 0.02 2 562 . 53 LEU CD1 C 25.5 0.06 1 563 . 53 LEU CD2 C 22.3 0.06 1 564 . 53 LEU C C 177.5 0.06 1 565 . 54 GLU N N 116.1 0.06 1 566 . 54 GLU H H 7.52 0.02 1 567 . 54 GLU CA C 56.3 0.06 1 568 . 54 GLU HA H 4.50 0.02 1 569 . 54 GLU CB C 34.1 0.06 1 570 . 54 GLU HB2 H 1.96 0.02 2 571 . 54 GLU HB3 H 2.17 0.02 2 572 . 54 GLU CG C 35.9 0.06 1 573 . 54 GLU HG2 H 2.14 0.02 2 574 . 54 GLU HG3 H 2.36 0.02 2 575 . 54 GLU C C 175.0 0.06 1 576 . 55 GLU N N 123.7 0.06 1 577 . 55 GLU H H 8.85 0.02 1 578 . 55 GLU CA C 54.4 0.06 1 579 . 55 GLU HA H 4.07 0.02 1 580 . 55 GLU CB C 29.0 0.06 1 581 . 55 GLU HB2 H 1.22 0.02 1 582 . 55 GLU HB3 H 1.22 0.02 1 583 . 55 GLU CG C 34.5 0.06 1 584 . 55 GLU HG2 H 1.32 0.02 2 585 . 55 GLU HG3 H 1.42 0.02 2 586 . 55 GLU C C 175.1 0.06 1 587 . 56 SER N N 116.1 0.06 1 588 . 56 SER H H 7.53 0.02 1 589 . 56 SER CA C 57.0 0.06 1 590 . 56 SER HA H 4.51 0.02 1 591 . 56 SER CB C 62.4 0.06 1 592 . 56 SER HB2 H 3.83 0.02 2 593 . 56 SER HB3 H 4.06 0.02 2 594 . 56 SER C C 173.5 0.06 1 595 . 57 GLY N N 109.2 0.06 1 596 . 57 GLY H H 8.17 0.02 1 597 . 57 GLY CA C 45.1 0.06 1 598 . 57 GLY HA2 H 3.97 0.02 1 599 . 57 GLY HA3 H 3.97 0.02 1 600 . 57 GLY C C 172.3 0.06 1 601 . 58 GLU N N 117.6 0.06 1 602 . 58 GLU H H 7.85 0.02 1 603 . 58 GLU CA C 58.6 0.06 1 604 . 58 GLU HA H 4.12 0.02 1 605 . 58 GLU CB C 30.1 0.06 1 606 . 58 GLU HB2 H 1.88 0.02 2 607 . 58 GLU HB3 H 2.08 0.02 2 608 . 58 GLU CG C 37.8 0.06 1 609 . 58 GLU HG2 H 2.16 0.02 2 610 . 58 GLU HG3 H 2.52 0.02 2 611 . 58 GLU C C 176.9 0.06 1 612 . 59 TRP N N 121.5 0.06 1 613 . 59 TRP H H 9.10 0.02 1 614 . 59 TRP CA C 55.6 0.06 1 615 . 59 TRP HA H 4.82 0.02 1 616 . 59 TRP CB C 27.7 0.06 1 617 . 59 TRP HB2 H 2.00 0.02 2 618 . 59 TRP HB3 H 2.49 0.02 2 619 . 59 TRP CD1 C 127.2 0.06 1 620 . 59 TRP CE3 C 119.7 0.06 1 621 . 59 TRP NE1 N 129.9 0.06 1 622 . 59 TRP HD1 H 7.12 0.02 1 623 . 59 TRP HE3 H 7.08 0.02 1 624 . 59 TRP CZ3 C 122.8 0.06 1 625 . 59 TRP CZ2 C 114.7 0.06 1 626 . 59 TRP HE1 H 9.87 0.02 1 627 . 59 TRP HZ3 H 6.95 0.02 1 628 . 59 TRP CH2 C 123.5 0.06 1 629 . 59 TRP HZ2 H 7.94 0.02 1 630 . 59 TRP HH2 H 7.47 0.02 1 631 . 59 TRP C C 175.3 0.06 1 632 . 60 TRP N N 122.8 0.06 1 633 . 60 TRP H H 8.68 0.02 1 634 . 60 TRP CA C 53.1 0.06 1 635 . 60 TRP HA H 5.56 0.02 1 636 . 60 TRP CB C 31.2 0.06 1 637 . 60 TRP HB2 H 2.92 0.02 2 638 . 60 TRP HB3 H 3.25 0.02 2 639 . 60 TRP CD1 C 124.6 0.06 1 640 . 60 TRP CE3 C 118.9 0.06 1 641 . 60 TRP NE1 N 129.3 0.06 1 642 . 60 TRP HD1 H 6.98 0.02 1 643 . 60 TRP HE3 H 7.10 0.02 1 644 . 60 TRP CZ3 C 120.6 0.06 1 645 . 60 TRP CZ2 C 115.0 0.06 1 646 . 60 TRP HE1 H 9.75 0.02 1 647 . 60 TRP HZ3 H 6.75 0.02 1 648 . 60 TRP CH2 C 124.3 0.06 1 649 . 60 TRP HZ2 H 7.56 0.02 1 650 . 60 TRP HH2 H 7.17 0.02 1 651 . 60 TRP C C 176.9 0.06 1 652 . 61 LYS N N 123.9 0.06 1 653 . 61 LYS H H 8.88 0.02 1 654 . 61 LYS CA C 56.4 0.06 1 655 . 61 LYS HA H 4.30 0.02 1 656 . 61 LYS CB C 34.1 0.06 1 657 . 61 LYS HB2 H 1.62 0.02 2 658 . 61 LYS HB3 H 1.65 0.02 2 659 . 61 LYS CG C 25.9 0.06 1 660 . 61 LYS HG2 H 0.60 0.02 2 661 . 61 LYS HG3 H 1.15 0.02 2 662 . 61 LYS CD C 29.0 0.06 1 663 . 61 LYS HD2 H 1.40 0.02 1 664 . 61 LYS HD3 H 1.40 0.02 1 665 . 61 LYS CE C 42.1 0.06 1 666 . 61 LYS HE2 H 2.63 0.02 2 667 . 61 LYS HE3 H 2.75 0.02 2 668 . 61 LYS C C 175.2 0.06 1 669 . 62 ALA N N 131.6 0.06 1 670 . 62 ALA H H 9.49 0.02 1 671 . 62 ALA CA C 50.9 0.06 1 672 . 62 ALA HA H 5.45 0.02 1 673 . 62 ALA HB H 1.25 0.02 1 674 . 62 ALA CB C 25.0 0.06 1 675 . 62 ALA C C 173.5 0.06 1 676 . 63 ARG N N 117.4 0.06 1 677 . 63 ARG H H 8.86 0.02 1 678 . 63 ARG CA C 53.4 0.06 1 679 . 63 ARG HA H 5.22 0.02 1 680 . 63 ARG CB C 34.5 0.06 1 681 . 63 ARG HB2 H 1.63 0.02 1 682 . 63 ARG HB3 H 1.63 0.02 1 683 . 63 ARG CG C 27.1 0.06 1 684 . 63 ARG HG2 H 1.30 0.02 2 685 . 63 ARG HG3 H 1.40 0.02 2 686 . 63 ARG CD C 43.4 0.06 1 687 . 63 ARG HD2 H 3.08 0.02 2 688 . 63 ARG HD3 H 3.21 0.02 2 689 . 63 ARG NE N 83.2 0.06 1 690 . 63 ARG HE H 7.42 0.02 1 691 . 63 ARG C C 176.1 0.06 1 692 . 64 SER N N 119.3 0.06 1 693 . 64 SER H H 8.98 0.02 1 694 . 64 SER CA C 58.3 0.06 1 695 . 64 SER HA H 4.52 0.02 1 696 . 64 SER CB C 63.4 0.06 1 697 . 64 SER HB2 H 4.16 0.02 1 698 . 64 SER HB3 H 4.16 0.02 1 699 . 64 SER C C 177.2 0.06 1 700 . 65 LEU N N 130.4 0.06 1 701 . 65 LEU H H 8.69 0.02 1 702 . 65 LEU CA C 57.3 0.06 1 703 . 65 LEU HA H 4.28 0.02 1 704 . 65 LEU CB C 41.0 0.06 1 705 . 65 LEU HB2 H 1.61 0.02 2 706 . 65 LEU HB3 H 1.74 0.02 2 707 . 65 LEU CG C 27.9 0.06 1 708 . 65 LEU HG H 1.60 0.02 1 709 . 65 LEU HD1 H 0.89 0.02 2 710 . 65 LEU HD2 H 0.87 0.02 2 711 . 65 LEU CD1 C 25.3 0.06 1 712 . 65 LEU CD2 C 23.0 0.06 1 713 . 65 LEU C C 177.5 0.06 1 714 . 66 ALA N N 120.8 0.06 1 715 . 66 ALA H H 8.36 0.02 1 716 . 66 ALA CA C 54.4 0.06 1 717 . 66 ALA HA H 4.43 0.02 1 718 . 66 ALA HB H 1.53 0.02 1 719 . 66 ALA CB C 19.8 0.06 1 720 . 66 ALA C C 179.6 0.06 1 721 . 67 THR N N 103.8 0.06 1 722 . 67 THR H H 7.93 0.02 1 723 . 67 THR CA C 61.4 0.06 1 724 . 67 THR HA H 4.49 0.02 1 725 . 67 THR CB C 71.6 0.06 1 726 . 67 THR HB H 4.48 0.02 1 727 . 67 THR HG2 H 1.28 0.02 1 728 . 67 THR CG2 C 21.3 0.06 1 729 . 67 THR C C 175.6 0.06 1 730 . 68 ARG N N 114.6 0.06 1 731 . 68 ARG H H 7.81 0.02 1 732 . 68 ARG CA C 58.4 0.06 1 733 . 68 ARG HA H 4.02 0.02 1 734 . 68 ARG CB C 27.2 0.06 1 735 . 68 ARG HB2 H 2.12 0.02 2 736 . 68 ARG HB3 H 2.25 0.02 2 737 . 68 ARG CG C 27.8 0.06 1 738 . 68 ARG HG2 H 1.59 0.02 1 739 . 68 ARG HG3 H 1.59 0.02 1 740 . 68 ARG CD C 43.4 0.06 1 741 . 68 ARG HD2 H 3.25 0.02 1 742 . 68 ARG HD3 H 3.25 0.02 1 743 . 68 ARG NE N 72.0 0.06 1 744 . 68 ARG HE H 6.85 0.02 1 745 . 68 ARG C C 174.6 0.06 1 746 . 69 LYS N N 120.0 0.06 1 747 . 69 LYS H H 7.67 0.02 1 748 . 69 LYS CA C 56.9 0.06 1 749 . 69 LYS HA H 4.37 0.02 1 750 . 69 LYS CB C 33.6 0.06 1 751 . 69 LYS HB2 H 1.70 0.02 2 752 . 69 LYS HB3 H 1.86 0.02 2 753 . 69 LYS CG C 25.8 0.06 1 754 . 69 LYS HG2 H 1.47 0.02 2 755 . 69 LYS HG3 H 1.54 0.02 2 756 . 69 LYS CD C 29.0 0.06 1 757 . 69 LYS HD2 H 1.76 0.02 1 758 . 69 LYS HD3 H 1.76 0.02 1 759 . 69 LYS CE C 42.5 0.06 1 760 . 69 LYS HE2 H 3.08 0.02 1 761 . 69 LYS HE3 H 3.08 0.02 1 762 . 69 LYS C C 174.8 0.06 1 763 . 70 GLU N N 118.7 0.06 1 764 . 70 GLU H H 8.51 0.02 1 765 . 70 GLU CA C 53.9 0.06 1 766 . 70 GLU HA H 5.66 0.02 1 767 . 70 GLU CB C 33.9 0.06 1 768 . 70 GLU HB2 H 1.81 0.02 2 769 . 70 GLU HB3 H 1.89 0.02 2 770 . 70 GLU CG C 36.5 0.06 1 771 . 70 GLU HG2 H 2.03 0.02 2 772 . 70 GLU HG3 H 2.32 0.02 2 773 . 70 GLU C C 176.5 0.06 1 774 . 71 GLY N N 107.4 0.06 1 775 . 71 GLY H H 8.73 0.02 1 776 . 71 GLY CA C 45.4 0.06 1 777 . 71 GLY HA2 H 4.09 0.02 2 778 . 71 GLY HA3 H 4.13 0.02 2 779 . 71 GLY C C 170.9 0.06 1 780 . 72 TYR N N 119.1 0.06 1 781 . 72 TYR H H 8.89 0.02 1 782 . 72 TYR CA C 59.2 0.06 1 783 . 72 TYR HA H 5.72 0.02 1 784 . 72 TYR CB C 40.9 0.06 1 785 . 72 TYR HB2 H 3.05 0.02 2 786 . 72 TYR HB3 H 3.24 0.02 2 787 . 72 TYR HD1 H 7.09 0.02 1 788 . 72 TYR HD2 H 7.09 0.02 1 789 . 72 TYR HE1 H 6.91 0.02 1 790 . 72 TYR HE2 H 6.91 0.02 1 791 . 72 TYR CD1 C 133.4 0.06 1 792 . 72 TYR CE1 C 118.0 0.06 1 793 . 72 TYR C C 176.3 0.06 1 794 . 73 ILE N N 112.4 0.06 1 795 . 73 ILE H H 9.80 0.02 1 796 . 73 ILE CA C 56.9 0.06 1 797 . 73 ILE HA H 5.37 0.02 1 798 . 73 ILE CB C 40.6 0.06 1 799 . 73 ILE HB H 1.65 0.02 1 800 . 73 ILE HG2 H 1.26 0.02 1 801 . 73 ILE CG2 C 21.4 0.06 1 802 . 73 ILE CG1 C 25.2 0.06 1 803 . 73 ILE HG12 H 1.25 0.02 2 804 . 73 ILE HG13 H 1.52 0.02 2 805 . 73 ILE HD1 H 0.64 0.02 1 806 . 73 ILE CD1 C 15.0 0.06 1 807 . 74 PRO CD C 49.9 0.06 1 808 . 74 PRO CA C 61.5 0.06 1 809 . 74 PRO HA H 3.17 0.02 1 810 . 74 PRO CB C 29.7 0.06 1 811 . 74 PRO HB2 H 0.17 0.02 2 812 . 74 PRO HB3 H 1.79 0.02 2 813 . 74 PRO CG C 25.9 0.06 1 814 . 74 PRO HG2 H 0.21 0.02 2 815 . 74 PRO HG3 H 1.13 0.02 2 816 . 74 PRO HD2 H 3.12 0.02 2 817 . 74 PRO HD3 H 3.23 0.02 2 818 . 74 PRO C C 178.1 0.06 1 819 . 75 SER N N 120.4 0.06 1 820 . 75 SER H H 6.97 0.02 1 821 . 75 SER CA C 61.5 0.06 1 822 . 75 SER HA H 2.69 0.02 1 823 . 75 SER CB C 61.1 0.06 1 824 . 75 SER HB2 H 1.59 0.02 2 825 . 75 SER HB3 H 2.15 0.02 2 826 . 75 SER C C 173.3 0.06 1 827 . 76 ASN N N 115.0 0.06 1 828 . 76 ASN H H 8.42 0.02 1 829 . 76 ASN CA C 54.1 0.06 1 830 . 76 ASN HA H 4.54 0.02 1 831 . 76 ASN CB C 35.8 0.06 1 832 . 76 ASN HB2 H 2.63 0.02 2 833 . 76 ASN HB3 H 2.98 0.02 2 834 . 76 ASN ND2 N 109.3 0.06 1 835 . 76 ASN HD21 H 7.04 0.02 2 836 . 76 ASN HD22 H 7.18 0.02 2 837 . 76 ASN C C 174.8 0.06 1 838 . 77 TYR N N 120.0 0.06 1 839 . 77 TYR H H 7.83 0.02 1 840 . 77 TYR CA C 58.3 0.06 1 841 . 77 TYR HA H 4.76 0.02 1 842 . 77 TYR CB C 39.7 0.06 1 843 . 77 TYR HB2 H 3.35 0.02 2 844 . 77 TYR HB3 H 3.67 0.02 2 845 . 77 TYR HD1 H 7.02 0.02 1 846 . 77 TYR HD2 H 7.02 0.02 1 847 . 77 TYR HE1 H 6.83 0.02 1 848 . 77 TYR HE2 H 6.83 0.02 1 849 . 77 TYR CD1 C 132.2 0.06 1 850 . 77 TYR CE1 C 118.2 0.06 1 851 . 77 TYR C C 174.9 0.06 1 852 . 78 VAL N N 108.3 0.06 1 853 . 78 VAL H H 7.08 0.02 1 854 . 78 VAL CA C 58.3 0.06 1 855 . 78 VAL HA H 5.34 0.02 1 856 . 78 VAL CB C 35.9 0.06 1 857 . 78 VAL HB H 1.77 0.02 1 858 . 78 VAL HG1 H 0.61 0.02 2 859 . 78 VAL HG2 H 0.39 0.02 2 860 . 78 VAL CG1 C 17.8 0.06 1 861 . 78 VAL CG2 C 21.3 0.06 1 862 . 78 VAL C C 174.2 0.06 1 863 . 79 ALA N N 120.4 0.06 1 864 . 79 ALA H H 8.50 0.02 1 865 . 79 ALA CA C 50.5 0.06 1 866 . 79 ALA HA H 4.81 0.02 1 867 . 79 ALA HB H 1.35 0.02 1 868 . 79 ALA CB C 23.2 0.06 1 869 . 79 ALA C C 176.5 0.06 1 870 . 80 ARG N N 120.8 0.06 1 871 . 80 ARG H H 8.89 0.02 1 872 . 80 ARG CA C 57.2 0.06 1 873 . 80 ARG HA H 4.53 0.02 1 874 . 80 ARG CB C 30.7 0.06 1 875 . 80 ARG HB2 H 1.75 0.02 2 876 . 80 ARG HB3 H 2.05 0.02 2 877 . 80 ARG CG C 28.1 0.06 1 878 . 80 ARG HG2 H 1.59 0.02 2 879 . 80 ARG HG3 H 1.83 0.02 2 880 . 80 ARG CD C 43.2 0.06 1 881 . 80 ARG HD2 H 3.20 0.02 2 882 . 80 ARG HD3 H 3.22 0.02 2 883 . 80 ARG NE N 84.5 0.06 1 884 . 80 ARG HE H 7.67 0.02 1 885 . 80 ARG C C 177.2 0.06 1 886 . 81 VAL N N 123.0 0.06 1 887 . 81 VAL H H 8.38 0.02 1 888 . 81 VAL CA C 63.3 0.06 1 889 . 81 VAL HA H 4.02 0.02 1 890 . 81 VAL CB C 32.6 0.06 1 891 . 81 VAL HB H 1.99 0.02 1 892 . 81 VAL HG1 H 0.88 0.02 2 893 . 81 VAL HG2 H 0.89 0.02 2 894 . 81 VAL CG1 C 21.3 0.06 1 895 . 81 VAL CG2 C 21.4 0.06 1 896 . 81 VAL C C 175.8 0.06 1 897 . 82 ASP N N 122.4 0.06 1 898 . 82 ASP H H 8.53 0.02 1 899 . 82 ASP CA C 54.4 0.06 1 900 . 82 ASP HA H 4.62 0.02 1 901 . 82 ASP CB C 41.0 0.06 1 902 . 82 ASP HB2 H 2.70 0.02 1 903 . 82 ASP HB3 H 2.70 0.02 1 904 . 82 ASP C C 176.1 0.06 1 905 . 83 SER N N 115.2 0.06 1 906 . 83 SER H H 8.05 0.02 1 907 . 83 SER CA C 58.3 0.06 1 908 . 83 SER HA H 4.48 0.02 1 909 . 83 SER CB C 64.2 0.06 1 910 . 83 SER HB2 H 3.85 0.02 2 911 . 83 SER HB3 H 3.91 0.02 2 912 . 83 SER C C 174.1 0.06 1 913 . 84 LEU N N 123.7 0.06 1 914 . 84 LEU H H 8.11 0.02 1 915 . 84 LEU CA C 55.3 0.06 1 916 . 84 LEU HA H 4.37 0.02 1 917 . 84 LEU CB C 42.3 0.06 1 918 . 84 LEU HB2 H 1.60 0.02 2 919 . 84 LEU HB3 H 1.67 0.02 2 920 . 84 LEU CG C 26.8 0.06 1 921 . 84 LEU HG H 1.66 0.02 1 922 . 84 LEU HD1 H 0.89 0.02 2 923 . 84 LEU HD2 H 0.82 0.02 2 924 . 84 LEU CD1 C 25.2 0.06 1 925 . 84 LEU CD2 C 23.4 0.06 1 926 . 84 LEU C C 177.0 0.06 1 927 . 85 GLU N N 121.7 0.06 1 928 . 85 GLU H H 8.33 0.02 1 929 . 85 GLU CA C 56.4 0.06 1 930 . 85 GLU HA H 4.38 0.02 1 931 . 85 GLU CB C 30.3 0.06 1 932 . 85 GLU HB2 H 1.93 0.02 2 933 . 85 GLU HB3 H 2.09 0.02 2 934 . 85 GLU CG C 36.1 0.06 1 935 . 85 GLU HG2 H 2.22 0.02 2 936 . 85 GLU HG3 H 2.30 0.02 2 937 . 85 GLU C C 175.6 0.06 1 938 . 86 THR N N 120.2 0.06 1 939 . 86 THR H H 7.79 0.02 1 940 . 86 THR CA C 63.1 0.06 1 941 . 86 THR HA H 4.15 0.02 1 942 . 86 THR CB C 70.8 0.06 1 943 . 86 THR HB H 4.23 0.02 1 944 . 86 THR HG2 H 1.15 0.02 1 945 . 86 THR CG2 C 22.0 0.06 1 stop_ save_