data_5314 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Assignment of 1H, 13C, and 15N Resonances of the SH2 Domain of Human Grb14 and Chemical Shift Changes upon Binding a phosphorylated decapeptide ; _BMRB_accession_number 5314 _BMRB_flat_file_name bmr5314.str _Entry_type original _Submission_date 2002-03-08 _Accession_date 2002-03-08 _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 Scharf Paul J. . 2 Lyons Barbara A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 598 "13C chemical shifts" 232 "15N chemical shifts" 112 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-12-23 original author . stop_ _Original_release_date 2002-12-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the editor: Assignment of backbone 1H, 13C, and 15N Resonances of the SH2 Domain of Human Grb14 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Scharf Paul J. . 2 Lyons Barbara A. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 24 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 275 _Page_last 276 _Year 2002 _Details . loop_ _Keyword Grb14 'Growth Factor Receptor Bound' 'Src homology 2' 'NMR Assignments' FGFR stop_ save_ ################################## # Molecular system description # ################################## save_system_Grb14_SH2_domain _Saveframe_category molecular_system _Mol_system_name 'Grb14 SH2 domain/phosphorylated undecapeptide complex' _Abbreviation_common 'Grb14 SH2 domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Grb14 SH2 domain' $Grb14 'phosphorylated peptide' $pY-766 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state complex _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function 'signalling adapter' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Grb14 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Grb14 _Abbreviation_common Grb14 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 117 _Mol_residue_sequence ; GSSSATNMAIHRSQPWFHHK ISRDEAQRLIIQQGLVDGVF LVRDSQSNPKTFVLSMSHGQ KIKHFQIIPVEDDGEMFHTL DDGHTRFTDLIQLVEFYQLN KGVLPCKLKHYCARIAL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -2 GLY 2 -1 SER 3 1 SER 4 2 SER 5 3 ALA 6 4 THR 7 5 ASN 8 6 MET 9 7 ALA 10 8 ILE 11 9 HIS 12 10 ARG 13 11 SER 14 12 GLN 15 13 PRO 16 14 TRP 17 15 PHE 18 16 HIS 19 17 HIS 20 18 LYS 21 19 ILE 22 20 SER 23 21 ARG 24 22 ASP 25 23 GLU 26 24 ALA 27 25 GLN 28 26 ARG 29 27 LEU 30 28 ILE 31 29 ILE 32 30 GLN 33 31 GLN 34 32 GLY 35 33 LEU 36 34 VAL 37 35 ASP 38 36 GLY 39 37 VAL 40 38 PHE 41 39 LEU 42 40 VAL 43 41 ARG 44 42 ASP 45 43 SER 46 44 GLN 47 45 SER 48 46 ASN 49 47 PRO 50 48 LYS 51 49 THR 52 50 PHE 53 51 VAL 54 52 LEU 55 53 SER 56 54 MET 57 55 SER 58 56 HIS 59 57 GLY 60 58 GLN 61 59 LYS 62 60 ILE 63 61 LYS 64 62 HIS 65 63 PHE 66 64 GLN 67 65 ILE 68 66 ILE 69 67 PRO 70 68 VAL 71 69 GLU 72 70 ASP 73 71 ASP 74 72 GLY 75 73 GLU 76 74 MET 77 75 PHE 78 76 HIS 79 77 THR 80 78 LEU 81 79 ASP 82 80 ASP 83 81 GLY 84 82 HIS 85 83 THR 86 84 ARG 87 85 PHE 88 86 THR 89 87 ASP 90 88 LEU 91 89 ILE 92 90 GLN 93 91 LEU 94 92 VAL 95 93 GLU 96 94 PHE 97 95 TYR 98 96 GLN 99 97 LEU 100 98 ASN 101 99 LYS 102 100 GLY 103 101 VAL 104 102 LEU 105 103 PRO 106 104 CYS 107 105 LYS 108 106 LEU 109 107 LYS 110 108 HIS 111 109 TYR 112 110 CYS 113 111 ALA 114 112 ARG 115 113 ILE 116 114 ALA 117 115 LEU 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 Q14449 'Growth factor receptor-bound protein 14 (GRB14 adapter protein)' 98.29 540 100.00 100.00 2.75e-63 SWISS-PROT Q5ICW4 'Growth factor receptor-bound protein 14 (GRB14 adapter protein)' 94.02 540 98.18 100.00 9.30e-60 REF XP_001151613 'PREDICTED: growth factor receptor-bound protein 14 isoform 2 [Pan troglodytes]' 94.87 450 98.20 100.00 4.54e-60 REF XP_001151683 'PREDICTED: growth factor receptor-bound protein 14 isoform 3 [Pan troglodytes]' 98.29 495 100.00 100.00 4.24e-63 REF NP_004481 'growth factor receptor-bound protein 14 [Homo sapiens]' 98.29 540 100.00 100.00 2.75e-63 REF XP_001151426 'PREDICTED: growth factor receptor-bound protein 14 isoform 1 [Pan troglodytes]' 94.87 491 98.20 100.00 4.58e-60 GenBank ACE86896 'growth factor receptor-bound protein 14 protein [synthetic construct]' 98.29 540 100.00 100.00 2.75e-63 REF NP_001011681 'growth factor receptor-bound protein 14 [Bos taurus]' 94.02 540 98.18 100.00 9.30e-60 GenBank AAW47246 'retinal growth factor receptor bound protein-14 [Bos taurus]' 94.02 540 98.18 100.00 9.30e-60 GenBank AAY24176 'unknown [Homo sapiens]' 98.29 172 100.00 100.00 3.47e-63 GenBank AAC15861 'Grb14 [Homo sapiens]' 98.29 540 100.00 100.00 2.75e-63 GenBank AAH53559 'Growth factor receptor-bound protein 14 [Homo sapiens]' 98.29 540 100.00 100.00 2.75e-63 PDB 2AUG 'Crystal Structure Of The Grb14 Sh2 Domain' 89.74 126 100.00 100.00 1.91e-56 DBJ BAG35971 'unnamed protein product [Homo sapiens]' 98.29 540 99.13 99.13 1.01e-61 stop_ save_ save_pY-766 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common pY-766 _Abbreviation_common pY-766 _Molecular_mass 1356 _Mol_thiol_state 'not present' _Details . _Residue_count 11 _Mol_residue_sequence TSNQEXLDLSM loop_ _Residue_seq_code _Residue_label 1 THR 2 SER 3 ASN 4 GLN 5 GLU 6 PTR 7 LEU 8 ASP 9 LEU 10 SER 11 MET stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2002-12-29 save_ ###################### # Polymer residues # ###################### save_chem_comp_PTR _Saveframe_category polymer_residue _Mol_type 'L-peptide linking' _Name_common O-PHOSPHOTYROSINE _BMRB_code . _PDB_code PTR _Standard_residue_derivative . _Molecular_mass 261.168 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Jun 10 14:36:27 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD1 CD1 C . 0 . ? CD2 CD2 C . 0 . ? CE1 CE1 C . 0 . ? CE2 CE2 C . 0 . ? CZ CZ C . 0 . ? OH OH O . 0 . ? P P P . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? H H H . 0 . ? HN2 HN2 H . 0 . ? HA HA H . 0 . ? HXT HXT H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HD1 HD1 H . 0 . ? HD2 HD2 H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 H . 0 . ? HO2P HO2P H . 0 . ? HO3P HO3P 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 CA ? ? SING N H ? ? SING N HN2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB CG CD1 ? ? SING CG CD2 ? ? SING CD1 CE1 ? ? SING CD1 HD1 ? ? DOUB CD2 CE2 ? ? SING CD2 HD2 ? ? DOUB CE1 CZ ? ? SING CE1 HE1 ? ? SING CE2 CZ ? ? SING CE2 HE2 ? ? SING CZ OH ? ? SING OH P ? ? DOUB P O1P ? ? SING P O2P ? ? SING P O3P ? ? SING O2P HO2P ? ? SING O3P HO3P ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Grb14 Human 9606 Eukaryota Metazoa Homo sapiens $pY-766 Human 9606 Eukaryota Metazoa Homo sapiens 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 $Grb14 'recombinant technology' . . . . . $pY-766 'recombinant technology' 'chemical synthesis' . . . . 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 $Grb14 0.8 mM '[U-98% 13C; U-98% 15N]' $pY-766 0.8 mM . 'sodium acetate' 50 mM . NaCl 100 mM . stop_ save_ ############################ # Computer software used # ############################ save_ANSIG _Saveframe_category software _Name ANSIG _Version 3.3 loop_ _Task 'data processing' assignment analysis stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $Sample_1 save_ save_3D_HN(CO)CA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $Sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $Sample_1 save_ save_3D_CBCANH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label $Sample_1 save_ save_3D_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $Sample_1 save_ save_N_HSQC_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'N HSQC TOCSY' _Sample_label $Sample_1 save_ save_N_HSQC_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'N HSQC NOESY' _Sample_label $Sample_1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'N HSQC TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'N HSQC NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Experimental_Conditions_I _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.5 0.1 n/a temperature 298 1 K 'ionic strength' 0.15 0.02 M 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 N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $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_Shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $Sample_1 stop_ _Sample_conditions_label $Experimental_Conditions_I _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Grb14 SH2 domain' _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 41.90 0.03 1 2 . 2 SER H H 8.65 0.03 1 3 . 2 SER HA H 4.17 0.03 1 4 . 2 SER HB2 H 3.13 0.03 1 5 . 2 SER HB3 H 3.23 0.03 1 6 . 2 SER CA C 56.94 0.03 1 7 . 2 SER CB C 62.54 0.03 1 8 . 2 SER N N 116.73 0.03 1 9 . 3 SER H H 8.52 0.03 1 10 . 3 SER HA H 4.73 0.03 1 11 . 3 SER HB2 H 3.93 0.03 1 12 . 3 SER HB3 H 3.93 0.03 1 13 . 3 SER CA C 56.94 0.03 1 14 . 3 SER CB C 62.82 0.03 1 15 . 3 SER N N 118.26 0.03 1 16 . 4 SER H H 8.34 0.03 1 17 . 4 SER HA H 4.72 0.03 1 18 . 4 SER HB2 H 3.93 0.03 1 19 . 4 SER HB3 H 3.93 0.03 1 20 . 4 SER CA C 56.67 0.03 1 21 . 4 SER CB C 62.20 0.03 1 22 . 4 SER N N 118.83 0.03 1 23 . 5 ALA H H 8.36 0.03 1 24 . 5 ALA HA H 4.73 0.03 1 25 . 5 ALA HB H 1.45 0.03 1 26 . 5 ALA CA C 51.47 0.03 1 27 . 5 ALA CB C 17.58 0.03 1 28 . 5 ALA N N 126.45 0.03 1 29 . 6 THR H H 8.08 0.03 1 30 . 6 THR HA H 4.45 0.03 1 31 . 6 THR HB H 4.26 0.03 1 32 . 6 THR HG2 H 1.28 0.03 1 33 . 6 THR CA C 60.78 0.03 1 34 . 6 THR CB C 68.58 0.03 1 35 . 6 THR CG2 C 20.12 0.03 1 36 . 6 THR N N 112.83 0.03 1 37 . 7 ASN H H 8.36 0.03 1 38 . 7 ASN HA H 4.72 0.03 1 39 . 7 ASN HB2 H 2.83 0.03 1 40 . 7 ASN HB3 H 2.83 0.03 1 41 . 7 ASN CA C 52.02 0.03 1 42 . 7 ASN CB C 37.32 0.03 1 43 . 7 ASN N N 119.61 0.03 1 44 . 8 MET H H 8.26 0.03 1 45 . 8 MET HA H 4.45 0.03 1 46 . 8 MET HB2 H 2.01 0.03 1 47 . 8 MET HB3 H 2.10 0.03 1 48 . 8 MET HG2 H 2.57 0.03 1 49 . 8 MET HG3 H 2.57 0.03 1 50 . 8 MET CA C 54.20 0.03 1 51 . 8 MET CB C 30.96 0.03 1 52 . 8 MET N N 121.02 0.03 1 53 . 9 ALA H H 8.21 0.03 1 54 . 9 ALA HA H 4.73 0.03 1 55 . 9 ALA HB H 1.16 0.03 1 56 . 9 ALA CA C 50.92 0.03 1 57 . 9 ALA CB C 17.58 0.03 1 58 . 9 ALA N N 123.70 0.03 1 59 . 10 ILE H H 8.04 0.03 1 60 . 10 ILE HA H 4.26 0.03 1 61 . 10 ILE HB H 1.73 0.03 1 62 . 10 ILE HG12 H 1.35 0.03 1 63 . 10 ILE HG13 H 1.35 0.03 1 64 . 10 ILE HG2 H 0.88 0.03 1 65 . 10 ILE HD1 H 0.70 0.03 1 66 . 10 ILE CA C 61.04 0.03 1 67 . 10 ILE CB C 37.08 0.03 1 68 . 10 ILE N N 119.61 0.03 1 69 . 11 HIS H H 8.36 0.03 1 70 . 11 HIS HA H 4.54 0.03 1 71 . 11 HIS HB2 H 2.82 0.03 1 72 . 11 HIS HB3 H 2.82 0.03 1 73 . 11 HIS CA C 56.67 0.03 1 74 . 11 HIS CB C 25.82 0.03 1 75 . 11 HIS N N 118.27 0.03 1 76 . 12 ARG H H 8.59 0.03 1 77 . 12 ARG HA H 4.54 0.03 1 78 . 12 ARG HB2 H 1.64 0.03 1 79 . 12 ARG HB3 H 1.64 0.03 1 80 . 12 ARG CA C 56.94 0.03 1 81 . 12 ARG CB C 25.82 0.03 1 82 . 12 ARG N N 117.60 0.03 1 83 . 13 SER H H 8.41 0.03 1 84 . 13 SER HA H 4.54 0.03 1 85 . 13 SER HB2 H 3.88 0.03 1 86 . 13 SER HB3 H 4.08 0.03 1 87 . 13 SER CA C 57.48 0.03 1 88 . 13 SER CB C 61.84 0.03 1 89 . 13 SER N N 117.10 0.03 1 90 . 14 GLN H H 8.10 0.03 1 91 . 14 GLN HA H 3.98 0.03 1 92 . 14 GLN HB2 H 2.21 0.03 1 93 . 14 GLN HB3 H 2.21 0.03 1 94 . 14 GLN HG2 H 2.58 0.03 1 95 . 14 GLN HG3 H 2.58 0.03 1 96 . 14 GLN CA C 53.93 0.03 1 97 . 14 GLN CB C 27.52 0.03 1 98 . 14 GLN N N 121.90 0.03 1 99 . 15 PRO HD2 H 3.51 0.03 1 100 . 15 PRO CA C 61.68 0.03 1 101 . 15 PRO CB C 32.58 0.03 1 102 . 16 TRP H H 8.43 0.03 1 103 . 16 TRP HA H 5.38 0.03 1 104 . 16 TRP HB2 H 2.76 0.03 1 105 . 16 TRP HB3 H 2.95 0.03 1 106 . 16 TRP CA C 57.22 0.03 1 107 . 16 TRP CB C 25.82 0.03 1 108 . 16 TRP N N 120.68 0.03 1 109 . 17 PHE H H 10.59 0.03 1 110 . 17 PHE HA H 4.07 0.03 1 111 . 17 PHE HB2 H 3.04 0.03 1 112 . 17 PHE HB3 H 3.13 0.03 1 113 . 17 PHE CA C 53.93 0.03 1 114 . 17 PHE CB C 37.07 0.03 1 115 . 17 PHE N N 122.34 0.03 1 116 . 18 HIS H H 8.28 0.03 1 117 . 18 HIS HA H 4.73 0.03 1 118 . 18 HIS HB2 H 2.76 0.03 1 119 . 18 HIS HB3 H 2.85 0.03 1 120 . 18 HIS CA C 50.65 0.03 1 121 . 18 HIS CB C 26.94 0.03 1 122 . 18 HIS N N 122.34 0.03 1 123 . 19 HIS H H 7.99 0.03 1 124 . 19 HIS HA H 4.73 0.03 1 125 . 19 HIS HB2 H 2.95 0.03 1 126 . 19 HIS HB3 H 3.23 0.03 1 127 . 19 HIS CA C 52.84 0.03 1 128 . 19 HIS CB C 28.08 0.03 1 129 . 19 HIS N N 120.95 0.03 1 130 . 20 LYS H H 9.28 0.03 1 131 . 20 LYS HA H 3.98 0.03 1 132 . 20 LYS HB2 H 1.82 0.03 1 133 . 20 LYS HB3 H 1.82 0.03 1 134 . 20 LYS HG2 H 1.16 0.03 1 135 . 20 LYS HG3 H 1.16 0.03 1 136 . 20 LYS HD2 H 1.45 0.03 1 137 . 20 LYS HD3 H 1.45 0.03 1 138 . 20 LYS CA C 55.58 0.03 1 139 . 20 LYS CB C 32.58 0.03 1 140 . 20 LYS N N 123.80 0.03 1 141 . 21 ILE H H 7.40 0.03 1 142 . 21 ILE HA H 4.73 0.03 1 143 . 21 ILE HB H 1.82 0.03 1 144 . 21 ILE HG12 H 1.35 0.03 1 145 . 21 ILE HG13 H 1.35 0.03 1 146 . 21 ILE HG2 H 0.98 0.03 1 147 . 21 ILE HD1 H 0.70 0.03 1 148 . 21 ILE CA C 58.31 0.03 1 149 . 21 ILE CB C 35.95 0.03 1 150 . 21 ILE N N 114.71 0.03 1 151 . 22 SER H H 8.71 0.03 1 152 . 22 SER HA H 4.45 0.03 1 153 . 22 SER HB2 H 3.98 0.03 1 154 . 22 SER HB3 H 3.98 0.03 1 155 . 22 SER CA C 55.03 0.03 1 156 . 22 SER CB C 61.56 0.03 1 157 . 22 SER N N 119.79 0.03 1 158 . 23 ARG H H 8.87 0.03 1 159 . 23 ARG HA H 4.26 0.03 1 160 . 23 ARG HB2 H 1.73 0.03 1 161 . 23 ARG HB3 H 1.73 0.03 1 162 . 23 ARG HG2 H 1.26 0.03 1 163 . 23 ARG HG3 H 1.26 0.03 1 164 . 23 ARG HD2 H 3.03 0.03 1 165 . 23 ARG HD3 H 3.03 0.03 1 166 . 23 ARG CA C 58.58 0.03 1 167 . 23 ARG CB C 27.78 0.03 1 168 . 23 ARG N N 121.12 0.03 1 169 . 24 ASP H H 8.29 0.03 1 170 . 24 ASP HA H 4.26 0.03 1 171 . 24 ASP HB2 H 2.57 0.03 1 172 . 24 ASP HB3 H 3.51 0.03 1 173 . 24 ASP CA C 55.85 0.03 1 174 . 24 ASP CB C 39.32 0.03 1 175 . 24 ASP N N 118.38 0.03 1 176 . 25 GLU H H 8.00 0.03 1 177 . 25 GLU HA H 3.88 0.03 1 178 . 25 GLU HB2 H 1.91 0.03 1 179 . 25 GLU HB3 H 1.91 0.03 1 180 . 25 GLU HG2 H 2.20 0.03 1 181 . 25 GLU HG3 H 2.20 0.03 1 182 . 25 GLU CA C 56.95 0.03 1 183 . 25 GLU CB C 28.63 0.03 1 184 . 25 GLU N N 122.46 0.03 1 185 . 26 ALA H H 8.41 0.03 1 186 . 26 ALA HA H 3.79 0.03 1 187 . 26 ALA HB H 1.35 0.03 1 188 . 26 ALA CA C 53.39 0.03 1 189 . 26 ALA CB C 16.27 0.03 1 190 . 26 ALA N N 121.12 0.03 1 191 . 27 GLN H H 8.02 0.03 1 192 . 27 GLN HA H 3.79 0.03 1 193 . 27 GLN HB2 H 1.91 0.03 1 194 . 27 GLN HB3 H 2.21 0.03 1 195 . 27 GLN HG2 H 2.38 0.03 1 196 . 27 GLN HG3 H 2.85 0.03 1 197 . 27 GLN CA C 58.58 0.03 1 198 . 27 GLN CB C 25.82 0.03 1 199 . 27 GLN N N 114.58 0.03 1 200 . 28 ARG H H 7.92 0.03 1 201 . 28 ARG HA H 3.79 0.03 1 202 . 28 ARG HB2 H 1.73 0.03 1 203 . 28 ARG HB3 H 1.82 0.03 1 204 . 28 ARG HG2 H 1.45 0.03 1 205 . 28 ARG HG3 H 1.45 0.03 1 206 . 28 ARG HD2 H 3.13 0.03 1 207 . 28 ARG HD3 H 3.13 0.03 1 208 . 28 ARG CA C 58.58 0.03 1 209 . 28 ARG CB C 28.08 0.03 1 210 . 28 ARG N N 119.86 0.03 1 211 . 29 LEU H H 8.19 0.03 1 212 . 29 LEU HA H 3.88 0.03 1 213 . 29 LEU HB2 H 1.73 0.03 1 214 . 29 LEU HB3 H 1.73 0.03 1 215 . 29 LEU HG H 1.26 0.03 1 216 . 29 LEU HD1 H 0.70 0.03 1 217 . 29 LEU HD2 H 0.79 0.03 1 218 . 29 LEU CA C 56.40 0.03 1 219 . 29 LEU CB C 43.28 0.03 1 220 . 29 LEU N N 120.14 0.03 1 221 . 30 ILE H H 7.73 0.03 1 222 . 30 ILE HA H 3.51 0.03 1 223 . 30 ILE HB H 2.20 0.03 1 224 . 30 ILE HG12 H 1.63 0.03 1 225 . 30 ILE HG13 H 1.63 0.03 1 226 . 30 ILE HG2 H 0.88 0.03 1 227 . 30 ILE HD1 H 0.78 0.03 1 228 . 30 ILE CA C 63.78 0.03 1 229 . 30 ILE CB C 37.08 0.03 1 230 . 30 ILE N N 119.50 0.03 1 231 . 31 ILE H H 8.56 0.03 1 232 . 31 ILE HA H 4.06 0.03 1 233 . 31 ILE HB H 1.82 0.03 1 234 . 31 ILE HG12 H 1.44 0.03 1 235 . 31 ILE HG13 H 1.44 0.03 1 236 . 31 ILE HG2 H 0.78 0.03 1 237 . 31 ILE HD1 H 0.60 0.03 1 238 . 31 ILE CA C 58.31 0.03 1 239 . 31 ILE CB C 35.95 0.03 1 240 . 31 ILE N N 114.71 0.03 1 241 . 32 GLN H H 8.12 0.03 1 242 . 32 GLN HA H 3.98 0.03 1 243 . 32 GLN HB2 H 2.21 0.03 1 244 . 32 GLN HB3 H 2.21 0.03 1 245 . 32 GLN HG2 H 2.48 0.03 1 246 . 32 GLN HG3 H 2.48 0.03 1 247 . 32 GLN CA C 56.67 0.03 1 248 . 32 GLN CB C 26.39 0.03 1 249 . 32 GLN N N 119.79 0.03 1 250 . 33 GLN H H 7.45 0.03 1 251 . 33 GLN HA H 4.26 0.03 1 252 . 33 GLN HB2 H 2.10 0.03 1 253 . 33 GLN HB3 H 2.10 0.03 1 254 . 33 GLN HG2 H 2.38 0.03 1 255 . 33 GLN HG3 H 2.38 0.03 1 256 . 33 GLN CA C 54.75 0.03 1 257 . 33 GLN CB C 27.51 0.03 1 258 . 33 GLN N N 117.25 0.03 1 259 . 34 GLY H H 7.98 0.03 1 260 . 34 GLY HA2 H 3.60 0.03 1 261 . 34 GLY HA3 H 4.26 0.03 1 262 . 34 GLY CA C 43.54 0.03 1 263 . 34 GLY N N 107.39 0.03 1 264 . 35 LEU H H 7.92 0.03 1 265 . 35 LEU HA H 3.79 0.03 1 266 . 35 LEU HB2 H 1.54 0.03 1 267 . 35 LEU HB3 H 1.82 0.03 1 268 . 35 LEU HG H 1.45 0.03 1 269 . 35 LEU HD1 H 0.32 0.03 1 270 . 35 LEU HD2 H 0.60 0.03 1 271 . 35 LEU CA C 53.66 0.03 1 272 . 35 LEU CB C 38.75 0.03 1 273 . 35 LEU N N 119.01 0.03 1 274 . 36 VAL H H 7.11 0.03 1 275 . 36 VAL HA H 3.88 0.03 1 276 . 36 VAL HB H 1.82 0.03 1 277 . 36 VAL HG1 H 0.88 0.03 1 278 . 36 VAL HG2 H 0.98 0.03 1 279 . 36 VAL CA C 59.95 0.03 1 280 . 36 VAL CB C 30.89 0.03 1 281 . 36 VAL N N 122.46 0.03 1 282 . 37 ASP H H 8.86 0.03 1 283 . 37 ASP HA H 4.45 0.03 1 284 . 37 ASP HB2 H 2.66 0.03 1 285 . 37 ASP HB3 H 3.04 0.03 1 286 . 37 ASP CA C 54.48 0.03 1 287 . 37 ASP CB C 38.20 0.03 1 288 . 37 ASP N N 127.58 0.03 1 289 . 38 GLY H H 9.19 0.03 1 290 . 38 GLY HA2 H 3.41 0.03 1 291 . 38 GLY HA3 H 3.98 0.03 1 292 . 38 GLY CA C 44.36 0.03 1 293 . 38 GLY N N 110.05 0.03 1 294 . 39 VAL H H 7.74 0.03 1 295 . 39 VAL HA H 5.01 0.03 1 296 . 39 VAL HB H 2.20 0.03 1 297 . 39 VAL HG1 H 0.79 0.03 1 298 . 39 VAL HG2 H 0.88 0.03 1 299 . 39 VAL CA C 61.86 0.03 1 300 . 39 VAL CB C 30.98 0.03 1 301 . 39 VAL N N 123.24 0.03 1 302 . 40 PHE H H 8.12 0.03 1 303 . 40 PHE HA H 6.13 0.03 1 304 . 40 PHE HB2 H 2.76 0.03 1 305 . 40 PHE HB3 H 3.13 0.03 1 306 . 40 PHE CA C 54.20 0.03 1 307 . 40 PHE CB C 38.20 0.03 1 308 . 40 PHE N N 120.99 0.03 1 309 . 41 LEU H H 9.22 0.03 1 310 . 41 LEU HA H 4.73 0.03 1 311 . 41 LEU HB2 H 1.72 0.03 1 312 . 41 LEU HB3 H 2.21 0.03 1 313 . 41 LEU HG H 1.25 0.03 1 314 . 41 LEU HD1 H 0.32 0.03 1 315 . 41 LEU HD2 H 0.70 0.03 1 316 . 41 LEU CA C 53.38 0.03 1 317 . 41 LEU CB C 40.44 0.03 1 318 . 41 LEU N N 114.97 0.03 1 319 . 42 VAL H H 9.24 0.03 1 320 . 42 VAL HA H 5.48 0.03 1 321 . 42 VAL HB H 1.82 0.03 1 322 . 42 VAL HG1 H 0.88 0.03 1 323 . 42 VAL HG2 H 0.98 0.03 1 324 . 42 VAL CA C 59.40 0.03 1 325 . 42 VAL CB C 32.23 0.03 1 326 . 42 VAL N N 120.78 0.03 1 327 . 43 ARG H H 9.26 0.03 1 328 . 43 ARG HA H 5.20 0.03 1 329 . 43 ARG HB2 H 1.73 0.03 1 330 . 43 ARG HB3 H 1.73 0.03 1 331 . 43 ARG HG2 H 1.35 0.03 1 332 . 43 ARG HG3 H 1.35 0.03 1 333 . 43 ARG HD2 H 3.22 0.03 1 334 . 43 ARG HD3 H 3.22 0.03 1 335 . 43 ARG CA C 51.20 0.03 1 336 . 43 ARG CB C 25.82 0.03 1 337 . 43 ARG N N 123.16 0.03 1 338 . 44 ASP H H 8.30 0.03 1 339 . 44 ASP HA H 4.73 0.03 1 340 . 44 ASP HB2 H 2.85 0.03 1 341 . 44 ASP HB3 H 2.85 0.03 1 342 . 44 ASP CA C 52.02 0.03 1 343 . 44 ASP CB C 39.89 0.03 1 344 . 44 ASP N N 120.01 0.03 1 345 . 45 SER H H 8.23 0.03 1 346 . 45 SER HA H 4.45 0.03 1 347 . 45 SER HB2 H 3.60 0.03 1 348 . 45 SER HB3 H 3.79 0.03 1 349 . 45 SER CA C 55.85 0.03 1 350 . 45 SER CB C 62.39 0.03 1 351 . 45 SER N N 113.31 0.03 1 352 . 46 GLN H H 8.84 0.03 1 353 . 46 GLN HA H 5.01 0.03 1 354 . 46 GLN HB2 H 1.82 0.03 1 355 . 46 GLN HB3 H 2.20 0.03 1 356 . 46 GLN HG2 H 2.38 0.03 1 357 . 46 GLN HG3 H 3.03 0.03 1 358 . 46 GLN CA C 55.58 0.03 1 359 . 46 GLN CB C 27.51 0.03 1 360 . 46 GLN N N 122.95 0.03 1 361 . 47 SER H H 8.09 0.03 1 362 . 47 SER HA H 4.73 0.03 1 363 . 47 SER HB2 H 3.51 0.03 1 364 . 47 SER HB3 H 3.79 0.03 1 365 . 47 SER CA C 57.49 0.03 1 366 . 47 SER CB C 62.39 0.03 1 367 . 47 SER N N 114.19 0.03 1 368 . 48 ASN H H 7.59 0.03 1 369 . 48 ASN HA H 5.20 0.03 1 370 . 48 ASN HB2 H 2.57 0.03 1 371 . 48 ASN HB3 H 2.83 0.03 1 372 . 48 ASN CA C 49.28 0.03 1 373 . 48 ASN CB C 38.37 0.03 1 374 . 48 ASN N N 119.73 0.03 1 375 . 49 PRO HA H 4.54 0.03 1 376 . 49 PRO HB2 H 1.92 0.03 1 377 . 49 PRO HB3 H 1.92 0.03 1 378 . 49 PRO HG2 H 1.73 0.03 1 379 . 49 PRO HG3 H 1.73 0.03 1 380 . 49 PRO HD2 H 3.70 0.03 1 381 . 49 PRO HD3 H 3.70 0.03 1 382 . 49 PRO CA C 62.69 0.03 1 383 . 49 PRO CB C 30.89 0.03 1 384 . 50 LYS H H 8.26 0.03 1 385 . 50 LYS HA H 4.16 0.03 1 386 . 50 LYS HB2 H 2.01 0.03 1 387 . 50 LYS HB3 H 2.10 0.03 1 388 . 50 LYS HG2 H 0.88 0.03 1 389 . 50 LYS HG3 H 1.45 0.03 1 390 . 50 LYS HD2 H 1.45 0.03 1 391 . 50 LYS HD3 H 1.45 0.03 1 392 . 50 LYS CA C 55.03 0.03 1 393 . 50 LYS CB C 30.32 0.03 1 394 . 50 LYS N N 116.15 0.03 1 395 . 51 THR H H 7.58 0.03 1 396 . 51 THR HA H 4.73 0.03 1 397 . 51 THR HB H 4.26 0.03 1 398 . 51 THR HG2 H 1.28 0.03 1 399 . 51 THR CA C 60.23 0.03 1 400 . 51 THR CB C 68.58 0.03 1 401 . 51 THR CG2 C 20.76 0.03 1 402 . 51 THR N N 112.99 0.03 1 403 . 52 PHE H H 8.59 0.03 1 404 . 52 PHE HA H 5.29 0.03 1 405 . 52 PHE HB2 H 2.85 0.03 1 406 . 52 PHE HB3 H 3.25 0.03 1 407 . 52 PHE CA C 54.48 0.03 1 408 . 52 PHE CB C 37.63 0.03 1 409 . 52 PHE N N 120.99 0.03 1 410 . 53 VAL H H 9.52 0.03 1 411 . 53 VAL HA H 4.82 0.03 1 412 . 53 VAL HB H 1.82 0.03 1 413 . 53 VAL HG1 H 0.79 0.03 1 414 . 53 VAL HG2 H 0.88 0.03 1 415 . 53 VAL CA C 60.23 0.03 1 416 . 53 VAL CB C 30.32 0.03 1 417 . 53 VAL N N 119.73 0.03 1 418 . 54 LEU H H 9.41 0.03 1 419 . 54 LEU HA H 5.48 0.03 1 420 . 54 LEU HB2 H 1.45 0.03 1 421 . 54 LEU HB3 H 1.54 0.03 1 422 . 54 LEU HG H 1.35 0.03 1 423 . 54 LEU HD1 H 0.79 0.03 1 424 . 54 LEU HD2 H 0.88 0.03 1 425 . 54 LEU CA C 52.29 0.03 1 426 . 54 LEU CB C 42.70 0.03 1 427 . 54 LEU N N 129.97 0.03 1 428 . 55 SER H H 9.18 0.03 1 429 . 55 SER HA H 4.73 0.03 1 430 . 55 SER HB2 H 3.51 0.03 1 431 . 55 SER HB3 H 3.51 0.03 1 432 . 55 SER CA C 56.40 0.03 1 433 . 55 SER CB C 62.39 0.03 1 434 . 55 SER N N 125.83 0.03 1 435 . 56 MET H H 9.22 0.03 1 436 . 56 MET HA H 6.04 0.03 1 437 . 56 MET HB2 H 1.73 0.03 1 438 . 56 MET HB3 H 1.73 0.03 1 439 . 56 MET HG2 H 2.38 0.03 1 440 . 56 MET HG3 H 2.38 0.03 1 441 . 56 MET CA C 52.57 0.03 1 442 . 56 MET CB C 28.41 0.03 1 443 . 56 MET N N 120.29 0.03 1 444 . 57 SER H H 8.76 0.03 1 445 . 57 SER HA H 5.38 0.03 1 446 . 57 SER HB2 H 3.51 0.03 1 447 . 57 SER HB3 H 3.60 0.03 1 448 . 57 SER CA C 54.21 0.03 1 449 . 57 SER CB C 63.51 0.03 1 450 . 57 SER N N 112.99 0.03 1 451 . 58 HIS H H 8.81 0.03 1 452 . 58 HIS HA H 4.63 0.03 1 453 . 58 HIS HB2 H 2.76 0.03 1 454 . 58 HIS HB3 H 3.04 0.03 1 455 . 58 HIS CA C 56.67 0.03 1 456 . 58 HIS CB C 27.76 0.03 1 457 . 58 HIS N N 122.53 0.03 1 458 . 59 GLY H H 8.79 0.03 1 459 . 59 GLY HA2 H 3.32 0.03 1 460 . 59 GLY HA3 H 3.60 0.03 1 461 . 59 GLY CA C 45.73 0.03 1 462 . 59 GLY N N 119.73 0.03 1 463 . 60 GLN H H 9.27 0.03 1 464 . 60 GLN HA H 3.41 0.03 1 465 . 60 GLN HB2 H 2.20 0.03 1 466 . 60 GLN HB3 H 2.20 0.03 1 467 . 60 GLN HG2 H 2.29 0.03 1 468 . 60 GLN HG3 H 2.29 0.03 1 469 . 60 GLN CA C 55.85 0.03 1 470 . 60 GLN CB C 24.70 0.03 1 471 . 60 GLN N N 110.68 0.03 1 472 . 61 LYS H H 7.59 0.03 1 473 . 61 LYS HA H 4.45 0.03 1 474 . 61 LYS HB2 H 1.73 0.03 1 475 . 61 LYS HB3 H 1.73 0.03 1 476 . 61 LYS HG2 H 1.45 0.03 1 477 . 61 LYS HG3 H 1.45 0.03 1 478 . 61 LYS HD2 H 1.45 0.03 1 479 . 61 LYS HD3 H 1.45 0.03 1 480 . 61 LYS CA C 52.02 0.03 1 481 . 61 LYS CB C 30.32 0.03 1 482 . 61 LYS N N 118.39 0.03 1 483 . 62 ILE H H 8.44 0.03 1 484 . 62 ILE HA H 4.54 0.03 1 485 . 62 ILE HB H 1.73 0.03 1 486 . 62 ILE HG12 H 1.35 0.03 1 487 . 62 ILE HG13 H 1.45 0.03 1 488 . 62 ILE HG2 H 0.70 0.03 1 489 . 62 ILE HD1 H 0.41 0.03 1 490 . 62 ILE CA C 58.85 0.03 1 491 . 62 ILE CB C 35.95 0.03 1 492 . 62 ILE N N 121.34 0.03 1 493 . 63 LYS H H 9.20 0.03 1 494 . 63 LYS HA H 4.45 0.03 1 495 . 63 LYS HB2 H 1.63 0.03 1 496 . 63 LYS HB3 H 1.63 0.03 1 497 . 63 LYS HG2 H 1.35 0.03 1 498 . 63 LYS HG3 H 1.35 0.03 1 499 . 63 LYS CA C 52.02 0.03 1 500 . 63 LYS CB C 30.32 0.03 1 501 . 63 LYS N N 128.07 0.03 1 502 . 64 HIS H H 8.81 0.03 1 503 . 64 HIS HA H 5.01 0.03 1 504 . 64 HIS HB2 H 3.04 0.03 1 505 . 64 HIS HB3 H 3.04 0.03 1 506 . 64 HIS CA C 52.29 0.03 1 507 . 64 HIS CB C 29.76 0.03 1 508 . 64 HIS N N 122.53 0.03 1 509 . 65 PHE H H 8.79 0.03 1 510 . 65 PHE HA H 5.01 0.03 1 511 . 65 PHE HB2 H 2.57 0.03 1 512 . 65 PHE HB3 H 3.04 0.03 1 513 . 65 PHE CA C 53.93 0.03 1 514 . 65 PHE CB C 37.97 0.03 1 515 . 65 PHE N N 122.95 0.03 1 516 . 66 GLN H H 9.41 0.03 1 517 . 66 GLN HA H 5.38 0.03 1 518 . 66 GLN HB2 H 1.73 0.03 1 519 . 66 GLN HB3 H 2.10 0.03 1 520 . 66 GLN HG2 H 2.29 0.03 1 521 . 66 GLN HG3 H 2.38 0.03 1 522 . 66 GLN CA C 53.66 0.03 1 523 . 66 GLN CB C 24.70 0.03 1 524 . 66 GLN N N 117.97 0.03 1 525 . 67 ILE H H 9.00 0.03 1 526 . 67 ILE HA H 6.04 0.03 1 527 . 67 ILE HB H 2.10 0.03 1 528 . 67 ILE HG12 H 1.16 0.03 1 529 . 67 ILE HG13 H 1.82 0.03 1 530 . 67 ILE HG2 H 0.88 0.03 1 531 . 67 ILE HD1 H 0.79 0.03 1 532 . 67 ILE CA C 59.13 0.03 1 533 . 67 ILE CB C 37.08 0.03 1 534 . 67 ILE N N 114.96 0.03 1 535 . 68 ILE H H 9.06 0.03 1 536 . 68 ILE HA H 5.38 0.03 1 537 . 68 ILE HB H 1.63 0.03 1 538 . 68 ILE HG12 H 1.26 0.03 1 539 . 68 ILE HG13 H 0.98 0.03 1 540 . 68 ILE HG2 H 0.88 0.03 1 541 . 68 ILE HD1 H 0.41 0.03 1 542 . 68 ILE CA C 57.22 0.03 1 543 . 68 ILE CB C 37.72 0.03 1 544 . 68 ILE N N 125.20 0.03 1 545 . 69 PRO HA H 4.82 0.03 1 546 . 69 PRO HB2 H 1.82 0.03 1 547 . 69 PRO HB3 H 1.82 0.03 1 548 . 69 PRO HG2 H 2.10 0.03 1 549 . 69 PRO HG3 H 2.10 0.03 1 550 . 69 PRO HD2 H 3.79 0.03 1 551 . 69 PRO HD3 H 3.79 0.03 1 552 . 69 PRO CA C 59.67 0.03 1 553 . 69 PRO CB C 30.32 0.03 1 554 . 70 VAL H H 8.81 0.03 1 555 . 70 VAL HA H 4.26 0.03 1 556 . 70 VAL HB H 1.82 0.03 1 557 . 70 VAL HG1 H 0.79 0.03 1 558 . 70 VAL HG2 H 0.79 0.03 1 559 . 70 VAL CA C 58.58 0.03 1 560 . 70 VAL CB C 30.89 0.03 1 561 . 70 VAL N N 120.99 0.03 1 562 . 71 GLU H H 8.48 0.03 1 563 . 71 GLU HA H 5.20 0.03 1 564 . 71 GLU HB2 H 1.82 0.03 1 565 . 71 GLU HB3 H 1.91 0.03 1 566 . 71 GLU HG2 H 2.38 0.03 1 567 . 71 GLU HG3 H 2.38 0.03 1 568 . 71 GLU CA C 53.39 0.03 1 569 . 71 GLU CB C 29.76 0.03 1 570 . 71 GLU N N 126.94 0.03 1 571 . 72 ASP H H 8.88 0.03 1 572 . 72 ASP HA H 4.73 0.03 1 573 . 72 ASP HB2 H 3.04 0.03 1 574 . 72 ASP HB3 H 3.04 0.03 1 575 . 72 ASP CA C 52.57 0.03 1 576 . 72 ASP CB C 41.58 0.03 1 577 . 72 ASP N N 124.44 0.03 1 578 . 73 ASP H H 9.06 0.03 1 579 . 73 ASP HA H 4.26 0.03 1 580 . 73 ASP HB2 H 2.38 0.03 1 581 . 73 ASP HB3 H 3.04 0.03 1 582 . 73 ASP CA C 53.39 0.03 1 583 . 73 ASP CB C 37.63 0.03 1 584 . 73 ASP N N 126.97 0.03 1 585 . 74 GLY H H 8.66 0.03 1 586 . 74 GLY HA2 H 3.60 0.03 1 587 . 74 GLY HA3 H 4.16 0.03 1 588 . 74 GLY CA C 43.27 0.03 1 589 . 74 GLY N N 105.00 0.03 1 590 . 75 GLU H H 7.74 0.03 1 591 . 75 GLU HA H 4.45 0.03 1 592 . 75 GLU HB2 H 1.73 0.03 1 593 . 75 GLU HB3 H 2.10 0.03 1 594 . 75 GLU HG2 H 2.48 0.03 1 595 . 75 GLU HG3 H 2.48 0.03 1 596 . 75 GLU CA C 52.84 0.03 1 597 . 75 GLU CB C 30.32 0.03 1 598 . 75 GLU N N 121.54 0.03 1 599 . 76 MET H H 8.16 0.03 1 600 . 76 MET HA H 5.48 0.03 1 601 . 76 MET HB2 H 2.10 0.03 1 602 . 76 MET HB3 H 2.10 0.03 1 603 . 76 MET HG2 H 2.38 0.03 1 604 . 76 MET HG3 H 2.38 0.03 1 605 . 76 MET CA C 52.57 0.03 1 606 . 76 MET CB C 32.58 0.03 1 607 . 76 MET N N 121.10 0.03 1 608 . 77 PHE H H 9.89 0.03 1 609 . 77 PHE HA H 4.82 0.03 1 610 . 77 PHE HB2 H 2.75 0.03 1 611 . 77 PHE HB3 H 3.04 0.03 1 612 . 77 PHE CA C 55.30 0.03 1 613 . 77 PHE CB C 40.45 0.03 1 614 . 77 PHE N N 124.02 0.03 1 615 . 78 HIS H H 9.05 0.03 1 616 . 78 HIS HA H 4.54 0.03 1 617 . 78 HIS HB2 H 2.85 0.03 1 618 . 78 HIS HB3 H 3.13 0.03 1 619 . 78 HIS CA C 55.03 0.03 1 620 . 78 HIS CB C 25.82 0.03 1 621 . 78 HIS N N 124.27 0.03 1 622 . 79 THR H H 9.38 0.03 1 623 . 79 THR HA H 4.54 0.03 1 624 . 79 THR HB H 4.26 0.03 1 625 . 79 THR HG2 H 1.35 0.03 1 626 . 79 THR CA C 59.13 0.03 1 627 . 79 THR CB C 69.70 0.03 1 628 . 79 THR CG2 C 20.76 0.03 1 629 . 79 THR N N 125.84 0.03 1 630 . 80 LEU H H 10.11 0.03 1 631 . 80 LEU HA H 5.66 0.03 1 632 . 80 LEU HB2 H 1.91 0.03 1 633 . 80 LEU HB3 H 1.54 0.03 1 634 . 80 LEU HG H 0.88 0.03 1 635 . 80 LEU HD1 H 0.41 0.03 1 636 . 80 LEU HD2 H 0.79 0.03 1 637 . 80 LEU CA C 52.56 0.03 1 638 . 80 LEU CB C 42.13 0.03 1 639 . 80 LEU N N 125.31 0.03 1 640 . 81 ASP H H 8.78 0.03 1 641 . 81 ASP HA H 5.01 0.03 1 642 . 81 ASP HB2 H 2.38 0.03 1 643 . 81 ASP HB3 H 3.15 0.03 1 644 . 81 ASP CA C 50.11 0.03 1 645 . 81 ASP CB C 43.26 0.03 1 646 . 81 ASP N N 123.33 0.03 1 647 . 82 ASP H H 9.31 0.03 1 648 . 82 ASP HA H 4.26 0.03 1 649 . 82 ASP HB2 H 2.66 0.03 1 650 . 82 ASP HB3 H 2.95 0.03 1 651 . 82 ASP CA C 53.93 0.03 1 652 . 82 ASP CB C 37.63 0.03 1 653 . 82 ASP N N 117.25 0.03 1 654 . 83 GLY H H 8.37 0.03 1 655 . 83 GLY HA2 H 4.26 0.03 1 656 . 83 GLY HA3 H 4.26 0.03 1 657 . 83 GLY CA C 43.27 0.03 1 658 . 83 GLY N N 103.94 0.03 1 659 . 84 HIS H H 7.49 0.03 1 660 . 84 HIS HA H 4.26 0.03 1 661 . 84 HIS HB2 H 3.04 0.03 1 662 . 84 HIS HB3 H 3.13 0.03 1 663 . 84 HIS CA C 57.49 0.03 1 664 . 84 HIS CB C 25.83 0.03 1 665 . 84 HIS N N 122.84 0.03 1 666 . 85 THR H H 10.58 0.03 1 667 . 85 THR HA H 4.26 0.03 1 668 . 85 THR HB H 3.98 0.03 1 669 . 85 THR HG2 H 0.98 0.03 1 670 . 85 THR CA C 60.78 0.03 1 671 . 85 THR CB C 68.01 0.03 1 672 . 85 THR CG2 C 20.76 0.03 1 673 . 85 THR N N 121.74 0.03 1 674 . 86 ARG H H 8.35 0.03 1 675 . 86 ARG HA H 5.01 0.03 1 676 . 86 ARG HB2 H 1.73 0.03 1 677 . 86 ARG HB3 H 1.73 0.03 1 678 . 86 ARG HG2 H 1.45 0.03 1 679 . 86 ARG HG3 H 1.45 0.03 1 680 . 86 ARG HD2 H 3.22 0.03 1 681 . 86 ARG HD3 H 3.22 0.03 1 682 . 86 ARG CA C 54.21 0.03 1 683 . 86 ARG CB C 25.82 0.03 1 684 . 86 ARG N N 119.56 0.03 1 685 . 87 PHE H H 8.82 0.03 1 686 . 87 PHE HA H 5.29 0.03 1 687 . 87 PHE HB2 H 2.48 0.03 1 688 . 87 PHE HB3 H 2.76 0.03 1 689 . 87 PHE CA C 55.58 0.03 1 690 . 87 PHE CB C 36.51 0.03 1 691 . 87 PHE N N 123.36 0.03 1 692 . 88 THR H H 9.56 0.03 1 693 . 88 THR HA H 4.35 0.03 1 694 . 88 THR HB H 3.51 0.03 1 695 . 88 THR HG2 H 1.45 0.03 1 696 . 88 THR CA C 63.51 0.03 1 697 . 88 THR CB C 69.70 0.03 1 698 . 88 THR CG2 C 20.76 0.03 1 699 . 88 THR N N 117.40 0.03 1 700 . 89 ASP H H 7.60 0.03 1 701 . 89 ASP HA H 4.73 0.03 1 702 . 89 ASP HB2 H 2.38 0.03 1 703 . 89 ASP HB3 H 2.85 0.03 1 704 . 89 ASP CA C 51.72 0.03 1 705 . 89 ASP CB C 37.63 0.03 1 706 . 89 ASP N N 113.79 0.03 1 707 . 90 LEU H H 8.10 0.03 1 708 . 90 LEU HA H 4.26 0.03 1 709 . 90 LEU HB2 H 1.91 0.03 1 710 . 90 LEU HB3 H 1.91 0.03 1 711 . 90 LEU HG H 1.45 0.03 1 712 . 90 LEU HD1 H 0.41 0.03 1 713 . 90 LEU HD2 H 0.88 0.03 1 714 . 90 LEU CA C 51.48 0.03 1 715 . 90 LEU CB C 42.13 0.03 1 716 . 90 LEU N N 120.95 0.03 1 717 . 91 ILE H H 8.02 0.03 1 718 . 91 ILE HA H 3.79 0.03 1 719 . 91 ILE HB H 2.20 0.03 1 720 . 91 ILE HG12 H 1.35 0.03 1 721 . 91 ILE HG13 H 1.63 0.03 1 722 . 91 ILE HG2 H 0.79 0.03 1 723 . 91 ILE HD1 H 0.70 0.03 1 724 . 91 ILE CA C 60.48 0.03 1 725 . 91 ILE CB C 37.72 0.03 1 726 . 91 ILE N N 113.03 0.03 1 727 . 92 GLN H H 8.23 0.03 1 728 . 92 GLN HA H 3.41 0.03 1 729 . 92 GLN HB2 H 2.10 0.03 1 730 . 92 GLN HB3 H 2.10 0.03 1 731 . 92 GLN HG2 H 2.48 0.03 1 732 . 92 GLN HG3 H 2.48 0.03 1 733 . 92 GLN CA C 56.10 0.03 1 734 . 92 GLN CB C 24.70 0.03 1 735 . 92 GLN N N 119.56 0.03 1 736 . 93 LEU H H 7.46 0.03 1 737 . 93 LEU HA H 3.04 0.03 1 738 . 93 LEU HB2 H 1.82 0.03 1 739 . 93 LEU HB3 H 1.54 0.03 1 740 . 93 LEU HG H 1.16 0.03 1 741 . 93 LEU HD1 H 0.32 0.03 1 742 . 93 LEU HD2 H 0.70 0.03 1 743 . 93 LEU CA C 51.20 0.03 1 744 . 93 LEU CB C 42.13 0.03 1 745 . 93 LEU N N 120.95 0.03 1 746 . 94 VAL H H 7.73 0.03 1 747 . 94 VAL HA H 4.45 0.03 1 748 . 94 VAL HB H 1.73 0.03 1 749 . 94 VAL HG1 H 0.88 0.03 1 750 . 94 VAL HG2 H 0.98 0.03 1 751 . 94 VAL CA C 61.92 0.03 1 752 . 94 VAL CB C 30.89 0.03 1 753 . 94 VAL N N 125.06 0.03 1 754 . 95 GLU H H 7.74 0.03 1 755 . 95 GLU HA H 3.79 0.03 1 756 . 95 GLU HB2 H 2.10 0.03 1 757 . 95 GLU HB3 H 2.20 0.03 1 758 . 95 GLU HG2 H 2.29 0.03 1 759 . 95 GLU HG3 H 2.29 0.03 1 760 . 95 GLU CA C 55.58 0.03 1 761 . 95 GLU CB C 30.32 0.03 1 762 . 95 GLU N N 118.94 0.03 1 763 . 96 PHE H H 7.19 0.03 1 764 . 96 PHE HA H 4.16 0.03 1 765 . 96 PHE HB2 H 3.13 0.03 1 766 . 96 PHE HB3 H 3.13 0.03 1 767 . 96 PHE CA C 55.85 0.03 1 768 . 96 PHE CB C 36.51 0.03 1 769 . 96 PHE N N 117.82 0.03 1 770 . 97 TYR H H 7.71 0.03 1 771 . 97 TYR HA H 4.45 0.03 1 772 . 97 TYR HB2 H 2.85 0.03 1 773 . 97 TYR HB3 H 3.32 0.03 1 774 . 97 TYR CA C 56.39 0.03 1 775 . 97 TYR CB C 36.51 0.03 1 776 . 97 TYR N N 114.51 0.03 1 777 . 98 GLN H H 8.38 0.03 1 778 . 98 GLN HA H 4.73 0.03 1 779 . 98 GLN HB2 H 2.10 0.03 1 780 . 98 GLN HB3 H 2.10 0.03 1 781 . 98 GLN HG2 H 2.38 0.03 1 782 . 98 GLN HG3 H 2.38 0.03 1 783 . 98 GLN CA C 55.03 0.03 1 784 . 98 GLN CB C 24.70 0.03 1 785 . 98 GLN N N 119.56 0.03 1 786 . 99 LEU H H 8.13 0.03 1 787 . 99 LEU HA H 4.16 0.03 1 788 . 99 LEU HB2 H 1.73 0.03 1 789 . 99 LEU HB3 H 1.73 0.03 1 790 . 99 LEU HG H 1.35 0.03 1 791 . 99 LEU HD1 H 0.41 0.03 1 792 . 99 LEU HD2 H 0.88 0.03 1 793 . 99 LEU CA C 52.84 0.03 1 794 . 99 LEU CB C 42.13 0.03 1 795 . 99 LEU N N 120.44 0.03 1 796 . 100 ASN H H 8.46 0.03 1 797 . 100 ASN HA H 4.54 0.03 1 798 . 100 ASN HB2 H 2.76 0.03 1 799 . 100 ASN HB3 H 2.76 0.03 1 800 . 100 ASN CA C 52.58 0.03 1 801 . 100 ASN CB C 38.37 0.03 1 802 . 100 ASN N N 120.43 0.03 1 803 . 101 LYS H H 8.42 0.03 1 804 . 101 LYS HA H 4.26 0.03 1 805 . 101 LYS HB2 H 1.73 0.03 1 806 . 101 LYS HB3 H 1.73 0.03 1 807 . 101 LYS HG2 H 1.26 0.03 1 808 . 101 LYS HG3 H 1.26 0.03 1 809 . 101 LYS CA C 57.29 0.03 1 810 . 101 LYS CB C 30.32 0.03 1 811 . 101 LYS N N 121.23 0.03 1 812 . 102 GLY H H 8.33 0.03 1 813 . 102 GLY HA2 H 3.70 0.03 1 814 . 102 GLY HA3 H 3.98 0.03 1 815 . 102 GLY CA C 45.73 0.03 1 816 . 102 GLY N N 103.80 0.03 1 817 . 103 VAL H H 7.46 0.03 1 818 . 103 VAL HA H 4.16 0.03 1 819 . 103 VAL HB H 2.10 0.03 1 820 . 103 VAL HG1 H 0.79 0.03 1 821 . 103 VAL HG2 H 1.07 0.03 1 822 . 103 VAL CA C 60.23 0.03 1 823 . 103 VAL CB C 29.77 0.03 1 824 . 103 VAL N N 118.92 0.03 1 825 . 104 LEU H H 8.23 0.03 1 826 . 104 LEU HA H 4.45 0.03 1 827 . 104 LEU HB2 H 1.73 0.03 1 828 . 104 LEU HB3 H 1.73 0.03 1 829 . 104 LEU HG H 1.35 0.03 1 830 . 104 LEU HD1 H 0.79 0.03 1 831 . 104 LEU HD2 H 0.79 0.03 1 832 . 104 LEU CA C 54.21 0.03 1 833 . 104 LEU CB C 42.13 0.03 1 834 . 104 LEU N N 121.74 0.03 1 835 . 105 PRO HA H 4.82 0.03 1 836 . 105 PRO HB2 H 1.82 0.03 1 837 . 105 PRO HB3 H 1.82 0.03 1 838 . 105 PRO HG2 H 1.91 0.03 1 839 . 105 PRO HG3 H 1.91 0.03 1 840 . 105 PRO HD2 H 3.70 0.03 1 841 . 105 PRO HD3 H 3.70 0.03 1 842 . 105 PRO CA C 61.86 0.03 1 843 . 105 PRO CB C 28.36 0.03 1 844 . 106 CYS H H 7.10 0.03 1 845 . 106 CYS HA H 4.16 0.03 1 846 . 106 CYS HB2 H 2.66 0.03 1 847 . 106 CYS HB3 H 2.76 0.03 1 848 . 106 CYS CA C 53.10 0.03 1 849 . 106 CYS CB C 28.11 0.03 1 850 . 106 CYS N N 110.11 0.03 1 851 . 107 LYS H H 7.78 0.03 1 852 . 107 LYS HA H 3.98 0.03 1 853 . 107 LYS HB2 H 1.82 0.03 1 854 . 107 LYS HB3 H 1.82 0.03 1 855 . 107 LYS HG2 H 1.35 0.03 1 856 . 107 LYS HG3 H 1.35 0.03 1 857 . 107 LYS CA C 55.03 0.03 1 858 . 107 LYS CB C 28.08 0.03 1 859 . 107 LYS N N 122.36 0.03 1 860 . 108 LEU H H 8.29 0.03 1 861 . 108 LEU HA H 4.25 0.03 1 862 . 108 LEU HB2 H 1.73 0.03 1 863 . 108 LEU HB3 H 1.73 0.03 1 864 . 108 LEU HG H 1.35 0.03 1 865 . 108 LEU HD1 H 0.79 0.03 1 866 . 108 LEU HD2 H 0.79 0.03 1 867 . 108 LEU CA C 53.66 0.03 1 868 . 108 LEU CB C 39.89 0.03 1 869 . 108 LEU N N 118.36 0.03 1 870 . 109 LYS H H 8.37 0.03 1 871 . 109 LYS HA H 3.60 0.03 1 872 . 109 LYS HB2 H 1.73 0.03 1 873 . 109 LYS HB3 H 1.73 0.03 1 874 . 109 LYS HG2 H 1.35 0.03 1 875 . 109 LYS HG3 H 1.35 0.03 1 876 . 109 LYS CA C 56.10 0.03 1 877 . 109 LYS CB C 27.52 0.03 1 878 . 109 LYS N N 118.96 0.03 1 879 . 110 HIS H H 8.51 0.03 1 880 . 110 HIS HA H 5.57 0.03 1 881 . 110 HIS HB2 H 2.73 0.03 1 882 . 110 HIS HB3 H 3.03 0.03 1 883 . 110 HIS CA C 51.20 0.03 1 884 . 110 HIS CB C 28.08 0.03 1 885 . 110 HIS N N 126.42 0.03 1 886 . 111 TYR H H 7.45 0.03 1 887 . 111 TYR HA H 5.29 0.03 1 888 . 111 TYR HB2 H 2.38 0.03 1 889 . 111 TYR HB3 H 2.76 0.03 1 890 . 111 TYR CA C 56.10 0.03 1 891 . 111 TYR CB C 37.63 0.03 1 892 . 111 TYR N N 123.66 0.03 1 893 . 112 CYS H H 8.18 0.03 1 894 . 112 CYS HA H 4.73 0.03 1 895 . 112 CYS HB2 H 2.66 0.03 1 896 . 112 CYS HB3 H 2.76 0.03 1 897 . 112 CYS CA C 56.75 0.03 1 898 . 112 CYS CB C 30.88 0.03 1 899 . 112 CYS N N 119.59 0.03 1 900 . 113 ALA H H 8.71 0.03 1 901 . 113 ALA HA H 4.45 0.03 1 902 . 113 ALA HB H 1.45 0.03 1 903 . 113 ALA CA C 50.93 0.03 1 904 . 113 ALA CB C 18.01 0.03 1 905 . 113 ALA N N 131.01 0.03 1 906 . 114 ARG H H 8.50 0.03 1 907 . 114 ARG HA H 4.07 0.03 1 908 . 114 ARG HB2 H 1.82 0.03 1 909 . 114 ARG HB3 H 1.82 0.03 1 910 . 114 ARG HG2 H 1.45 0.03 1 911 . 114 ARG HG3 H 1.45 0.03 1 912 . 114 ARG HD2 H 3.03 0.03 1 913 . 114 ARG HD3 H 3.03 0.03 1 914 . 114 ARG CA C 54.75 0.03 1 915 . 114 ARG CB C 25.27 0.03 1 916 . 114 ARG N N 121.64 0.03 1 917 . 115 ILE H H 8.27 0.03 1 918 . 115 ILE HA H 4.07 0.03 1 919 . 115 ILE HB H 1.82 0.03 1 920 . 115 ILE HG12 H 1.26 0.03 1 921 . 115 ILE HG13 H 1.26 0.03 1 922 . 115 ILE HG2 H 0.88 0.03 1 923 . 115 ILE HD1 H 0.88 0.03 1 924 . 115 ILE CA C 59.40 0.03 1 925 . 115 ILE CB C 37.60 0.03 1 926 . 115 ILE N N 124.03 0.03 1 927 . 116 ALA H H 8.27 0.03 1 928 . 116 ALA HA H 4.35 0.03 1 929 . 116 ALA HB H 1.35 0.03 1 930 . 116 ALA CA C 50.39 0.03 1 931 . 116 ALA CB C 17.42 0.03 1 932 . 116 ALA N N 128.26 0.03 1 933 . 117 LEU H H 7.86 0.03 1 934 . 117 LEU HA H 4.07 0.03 1 935 . 117 LEU HB2 H 1.54 0.03 1 936 . 117 LEU HB3 H 1.54 0.03 1 937 . 117 LEU HG H 1.35 0.03 1 938 . 117 LEU HD1 H 0.88 0.03 1 939 . 117 LEU HD2 H 0.88 0.03 1 940 . 117 LEU CA C 55.03 0.03 1 941 . 117 LEU CB C 39.89 0.03 1 942 . 117 LEU N N 128.23 0.03 1 stop_ save_