data_5631 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; ERBIN PDZ domain bound to a phage-derived peptide ; _BMRB_accession_number 5631 _BMRB_flat_file_name bmr5631.str _Entry_type original _Submission_date 2002-12-19 _Accession_date 2002-12-19 _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 Skelton N. J. . 2 Koehler M. F.T. . 3 Zobel K. . . 4 Wong W. L. . 5 Yeh S. . . 6 Pisabarro M. T. . 7 Yin J. P. . 8 Lasky L. A. . 9 Sidhu S. S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 642 "13C chemical shifts" 441 "15N chemical shifts" 107 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-08-07 original author . stop_ _Original_release_date 2003-08-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Origins of PDZ Domain Ligand Specificity: Structure Determination and Mutagenesis of the Erbin PDZ Domain ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22486575 _PubMed_ID 12446668 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Skelton N. J. . 2 Koehler M. F.T. . 3 Zobel K. . . 4 Wong W. L. . 5 Yeh S. . . 6 Pisabarro M. T. . 7 Yin J. P. . 8 Lasky L. A. . 9 Sidhu S. S. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 278 _Journal_issue 9 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7645 _Page_last 7654 _Year 2003 _Details . loop_ _Keyword 'pdz domain' 'c-terminal peptide complex' 'high affinity ligand' stop_ save_ ################################## # Molecular system description # ################################## save_system_densin-180 _Saveframe_category molecular_system _Mol_system_name '99-mer peptide of densin-180-like protein/phage-derived peptide' _Abbreviation_common 'kalata B1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'kalata B1' $kalata PEPTIDE $peptide stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_kalata _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'kalata B1' _Abbreviation_common 'kalata B1' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 103 _Mol_residue_sequence ; GSHMGHELAKQEIRVRVEKD PELGFSISGGVGGRGNPFRP DDDGIFVTRVQPEGPASKLL QPGDKIIQANGYSFINIEHG QAVSLLKTFQNTVELIIVRE VSS ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 HIS 4 MET 5 GLY 6 HIS 7 GLU 8 LEU 9 ALA 10 LYS 11 GLN 12 GLU 13 ILE 14 ARG 15 VAL 16 ARG 17 VAL 18 GLU 19 LYS 20 ASP 21 PRO 22 GLU 23 LEU 24 GLY 25 PHE 26 SER 27 ILE 28 SER 29 GLY 30 GLY 31 VAL 32 GLY 33 GLY 34 ARG 35 GLY 36 ASN 37 PRO 38 PHE 39 ARG 40 PRO 41 ASP 42 ASP 43 ASP 44 GLY 45 ILE 46 PHE 47 VAL 48 THR 49 ARG 50 VAL 51 GLN 52 PRO 53 GLU 54 GLY 55 PRO 56 ALA 57 SER 58 LYS 59 LEU 60 LEU 61 GLN 62 PRO 63 GLY 64 ASP 65 LYS 66 ILE 67 ILE 68 GLN 69 ALA 70 ASN 71 GLY 72 TYR 73 SER 74 PHE 75 ILE 76 ASN 77 ILE 78 GLU 79 HIS 80 GLY 81 GLN 82 ALA 83 VAL 84 SER 85 LEU 86 LEU 87 LYS 88 THR 89 PHE 90 GLN 91 ASN 92 THR 93 VAL 94 GLU 95 LEU 96 ILE 97 ILE 98 VAL 99 ARG 100 GLU 101 VAL 102 SER 103 SER 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 Q96RT1 'Protein LAP2 (Erbb2-interacting protein) (Erbin) (Densin-180-like protein)' 96.12 1412 100.00 100.00 1.25e-51 REF XP_001162804 'PREDICTED: ERBB2 interacting protein isoform 4 [Pan troglodytes]' 96.12 1371 100.00 100.00 1.42e-51 REF XP_001162761 'PREDICTED: ERBB2 interacting protein isoform 3 [Pan troglodytes]' 96.12 1412 100.00 100.00 1.34e-51 REF XP_001162635 'PREDICTED: ERBB2 interacting protein isoform 1 [Pan troglodytes]' 96.12 1124 100.00 100.00 1.26e-51 REF XP_001088781 'PREDICTED: ERBB2 interacting protein [Macaca mulatta]' 96.12 1458 100.00 100.00 1.30e-51 REF NP_061165 'ERBB2 interacting protein isoform 2 [Homo sapiens]' 96.12 1371 100.00 100.00 1.35e-51 GenBank AAK69431 'densin-180-like protein [Homo sapiens]' 96.12 1412 100.00 100.00 1.27e-51 GenBank AAI26465 'Erbb2 interacting protein [Homo sapiens]' 96.12 1371 100.00 100.00 1.35e-51 GenBank AAI15016 'ERBB2IP protein [Homo sapiens]' 96.12 1367 100.00 100.00 1.40e-51 GenBank AAI15013 'Erbb2 interacting protein [Homo sapiens]' 96.12 1371 98.99 100.00 3.16e-51 GenBank AAF77048 'erbb2-interacting protein ERBIN [Homo sapiens]' 96.12 1371 100.00 100.00 1.35e-51 DBJ BAG58554 'unnamed protein product [Homo sapiens]' 96.12 610 100.00 100.00 3.68e-51 DBJ BAG10002 'erbb2 interacting protein [synthetic construct]' 96.12 1371 100.00 100.00 1.35e-51 DBJ BAA86539 'KIAA1225 protein [Homo sapiens]' 96.12 1371 100.00 100.00 1.35e-51 PDB 2QBW 'The Crystal Structure Of Pdz-Fibronectin Fusion Protein' 78.64 195 100.00 100.00 2.97e-40 PDB 2H3L 'Crystal Structure Of Erbin Pdz' 100.00 103 100.00 100.00 2.36e-52 PDB 1N7T 'Erbin Pdz Domain Bound To A Phage-Derived Peptide' 100.00 103 100.00 100.00 2.36e-52 PDB 1MFL 'The Structure Of Erbin Pdz Domain Bound To The Carboxy- Terminal Tail Of The Erbb2 Receptor' 89.32 95 100.00 100.00 2.18e-45 PDB 1MFG 'The Structure Of Erbin Pdz Domain Bound To The Carboxy- Terminal Tail Of The Erbb2 Receptor' 89.32 95 100.00 100.00 2.18e-45 stop_ save_ save_peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common '99-MER PEPTIDE' _Abbreviation_common '99-MER PEPTIDE' _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 7 _Mol_residue_sequence TGWETWV loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 301 THR 2 302 GLY 3 303 TRP 4 304 GLU 5 305 THR 6 306 TRP 7 307 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $kalata 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 $kalata 'chemical synthesis' 'E. coli' Escherichia coli BL21 PLASMID 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 $kalata 2 mM [U-15N] $peptide 2.2 mM . 'sodium phosphate' 25 mM . 'sodium chloride' 50 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $kalata 2 mM '[U-15N; U-13C]' $peptide 2.2 mM . 'sodium phosphate' 25 mM . 'sodium chloride' 50 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $kalata 2 mM '[U-15N; U-13C]' $peptide 2.2 mM . 'sodium phosphate' 25 mM . 'sodium chloride' 50 mM . D2O 100 % . stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $kalata 2 mM [U-15N] $peptide 2.2 mM . 'sodium phosphate' 25 mM . 'sodium chloride' 50 mM . Pf1_phage 15 mg/ml . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 3.1 loop_ _Task collection stop_ _Details bruker save_ save_FELIX _Saveframe_category software _Name FELIX _Version 98 loop_ _Task 'data analysis' stop_ _Details Accelrys save_ save_CNS _Saveframe_category software _Name CNS _Version 2000.1 loop_ _Task refinement stop_ _Details Accelrys save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_15N-separated_NOESY _Sample_label . save_ save_HNHA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_3D-HNHB_3 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-HNHB _Sample_label . save_ save_3D_15N-separated_low_mixing_time_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated low mixing time TOCSY' _Sample_label . save_ save_2D-15N-filtered_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D-15N-filtered NOESY' _Sample_label . save_ save_3D_13C-separated_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_13C-separated_NOESY _Sample_label . save_ save_3D-13_filtered_7 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-13_filtered _Sample_label . save_ save_13C-edited_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-edited NOESY' _Sample_label . save_ save_2D-13C-filtered_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D-13C-filtered NOESY' _Sample_label . 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 HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-HNHB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated low mixing time TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D-15N-filtered NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_13C-separated_NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-13_filtered _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-edited NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D-13C-filtered NOESY' _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 6.5 . n/a temperature 298 . K 'ionic strength' 250 . 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 . H 1 . ppm . . . . . . . N 15 . ppm . . . . . . . C 13 . ppm . . . . . . 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 $sample_2 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'kalata B1' _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 HA2 H 3.84 0.03 1 2 . 1 GLY HA3 H 3.84 0.03 1 3 . 1 GLY CA C 43.20 0.30 1 4 . 3 HIS HA H 4.67 0.03 1 5 . 3 HIS HD2 H 7.03 0.03 1 6 . 3 HIS HE1 H 8.10 0.03 1 7 . 3 HIS CA C 55.77 0.30 1 8 . 3 HIS CB C 29.79 0.30 1 9 . 3 HIS CD2 C 156.00 0.30 1 10 . 3 HIS CE1 C 137.50 0.30 1 11 . 4 MET H H 8.42 0.03 1 12 . 4 MET HA H 4.42 0.03 1 13 . 4 MET HB2 H 2.04 0.03 2 14 . 4 MET HB3 H 1.92 0.03 2 15 . 4 MET HG2 H 2.50 0.03 2 16 . 4 MET HG3 H 2.40 0.03 2 17 . 4 MET C C 176.45 0.10 1 18 . 4 MET CA C 55.50 0.30 1 19 . 4 MET CB C 32.50 0.30 1 20 . 4 MET CG C 31.90 0.30 1 21 . 4 MET N N 121.86 0.40 1 22 . 5 GLY H H 8.44 0.03 1 23 . 5 GLY HA2 H 3.93 0.03 2 24 . 5 GLY HA3 H 3.88 0.03 2 25 . 5 GLY C C 173.79 0.10 1 26 . 5 GLY CA C 45.20 0.30 1 27 . 5 GLY N N 110.00 0.40 1 28 . 6 HIS H H 8.20 0.03 1 29 . 6 HIS HA H 4.63 0.03 1 30 . 6 HIS HB2 H 3.14 0.03 2 31 . 6 HIS HB3 H 3.08 0.03 2 32 . 6 HIS HD2 H 7.03 0.03 1 33 . 6 HIS HE1 H 8.00 0.03 1 34 . 6 HIS C C 174.77 0.10 1 35 . 6 HIS CA C 56.00 0.30 1 36 . 6 HIS CB C 30.20 0.30 1 37 . 6 HIS CD2 C 155.90 0.30 1 38 . 6 HIS CE1 C 137.80 0.30 1 39 . 6 HIS N N 118.78 0.40 1 40 . 7 GLU H H 8.52 0.03 1 41 . 7 GLU HA H 4.26 0.03 1 42 . 7 GLU HB3 H 1.89 0.03 2 43 . 7 GLU HG2 H 2.19 0.03 1 44 . 7 GLU HG3 H 2.19 0.03 1 45 . 7 GLU C C 176.09 0.10 1 46 . 7 GLU CA C 56.40 0.30 1 47 . 7 GLU CB C 30.20 0.30 1 48 . 7 GLU CG C 36.00 0.30 1 49 . 7 GLU N N 122.31 0.40 1 50 . 8 LEU H H 8.28 0.03 1 51 . 8 LEU HA H 4.40 0.03 1 52 . 8 LEU HB2 H 1.60 0.03 2 53 . 8 LEU HB3 H 1.53 0.03 2 54 . 8 LEU HG H 1.59 0.03 1 55 . 8 LEU HD1 H 0.86 0.03 1 56 . 8 LEU HD2 H 0.81 0.03 1 57 . 8 LEU C C 176.73 0.10 1 58 . 8 LEU CA C 54.70 0.30 1 59 . 8 LEU CB C 42.50 0.30 1 60 . 8 LEU CG C 27.10 0.30 1 61 . 8 LEU CD1 C 61.10 0.30 1 62 . 8 LEU CD2 C 59.50 0.30 1 63 . 8 LEU N N 123.54 0.40 1 64 . 9 ALA H H 8.40 0.03 1 65 . 9 ALA HA H 4.38 0.03 1 66 . 9 ALA HB H 1.37 0.03 1 67 . 9 ALA C C 176.57 0.10 1 68 . 9 ALA CA C 51.70 0.30 1 69 . 9 ALA CB C 19.80 0.30 1 70 . 9 ALA N N 125.16 0.40 1 71 . 10 LYS H H 8.16 0.03 1 72 . 10 LYS HA H 4.70 0.03 1 73 . 10 LYS HB2 H 1.64 0.03 1 74 . 10 LYS HB3 H 1.64 0.03 1 75 . 10 LYS HG2 H 1.42 0.03 2 76 . 10 LYS HG3 H 1.29 0.03 2 77 . 10 LYS HD2 H 1.58 0.03 1 78 . 10 LYS HD3 H 1.58 0.03 1 79 . 10 LYS HE2 H 2.95 0.03 1 80 . 10 LYS HE3 H 2.95 0.03 1 81 . 10 LYS C C 175.88 0.10 1 82 . 10 LYS CA C 55.50 0.30 1 83 . 10 LYS CB C 34.20 0.30 1 84 . 10 LYS CG C 25.20 0.30 1 85 . 10 LYS CD C 29.10 0.30 1 86 . 10 LYS CE C 41.90 0.30 1 87 . 10 LYS N N 119.00 0.40 1 88 . 11 GLN H H 8.78 0.03 1 89 . 11 GLN HA H 4.53 0.03 1 90 . 11 GLN HB2 H 1.96 0.03 2 91 . 11 GLN HB3 H 1.88 0.03 2 92 . 11 GLN HG2 H 2.22 0.03 1 93 . 11 GLN HG3 H 2.22 0.03 1 94 . 11 GLN HE21 H 6.77 0.03 1 95 . 11 GLN HE22 H 7.30 0.03 1 96 . 11 GLN C C 173.94 0.10 1 97 . 11 GLN CA C 54.50 0.30 1 98 . 11 GLN CB C 31.40 0.30 1 99 . 11 GLN CG C 33.60 0.30 1 100 . 11 GLN N N 121.58 0.40 1 101 . 11 GLN NE2 N 110.86 0.40 1 102 . 12 GLU H H 8.39 0.03 1 103 . 12 GLU HA H 5.18 0.03 1 104 . 12 GLU HB3 H 1.78 0.03 2 105 . 12 GLU HG2 H 2.08 0.03 2 106 . 12 GLU HG3 H 1.88 0.03 2 107 . 12 GLU C C 176.38 0.10 1 108 . 12 GLU CA C 55.00 0.30 1 109 . 12 GLU CB C 31.00 0.30 1 110 . 12 GLU CG C 37.10 0.30 1 111 . 12 GLU N N 124.31 0.40 1 112 . 13 ILE H H 9.22 0.03 1 113 . 13 ILE HA H 4.28 0.03 1 114 . 13 ILE HB H 1.47 0.03 1 115 . 13 ILE HG12 H 1.29 0.03 2 116 . 13 ILE HG13 H 0.86 0.03 2 117 . 13 ILE HG2 H 0.77 0.03 1 118 . 13 ILE HD1 H 0.65 0.03 1 119 . 13 ILE C C 173.44 0.10 1 120 . 13 ILE CA C 60.20 0.30 1 121 . 13 ILE CB C 41.50 0.30 1 122 . 13 ILE CG1 C 27.10 0.30 1 123 . 13 ILE CG2 C 17.30 0.30 1 124 . 13 ILE CD1 C 13.54 0.30 1 125 . 13 ILE N N 126.38 0.40 1 126 . 14 ARG H H 8.40 0.03 1 127 . 14 ARG HA H 5.21 0.03 1 128 . 14 ARG HB2 H 1.74 0.03 2 129 . 14 ARG HB3 H 1.62 0.03 2 130 . 14 ARG HG2 H 1.49 0.03 2 131 . 14 ARG HG3 H 1.29 0.03 2 132 . 14 ARG HD2 H 3.08 0.03 1 133 . 14 ARG HD3 H 3.08 0.03 1 134 . 14 ARG C C 175.94 0.10 1 135 . 14 ARG CA C 54.50 0.30 1 136 . 14 ARG CB C 31.40 0.30 1 137 . 14 ARG CG C 27.60 0.30 1 138 . 14 ARG CD C 43.20 0.30 1 139 . 14 ARG N N 126.48 0.40 1 140 . 15 VAL H H 9.03 0.03 1 141 . 15 VAL HA H 4.55 0.03 1 142 . 15 VAL HB H 1.85 0.03 1 143 . 15 VAL HG1 H 0.79 0.03 1 144 . 15 VAL HG2 H 0.69 0.03 1 145 . 15 VAL C C 173.28 0.10 1 146 . 15 VAL CA C 59.60 0.30 1 147 . 15 VAL CB C 35.90 0.30 1 148 . 15 VAL CG1 C 58.10 0.30 1 149 . 15 VAL CG2 C 56.10 0.30 1 150 . 15 VAL N N 122.36 0.40 1 151 . 16 ARG H H 8.37 0.03 1 152 . 16 ARG HA H 5.13 0.03 1 153 . 16 ARG HB2 H 1.62 0.03 2 154 . 16 ARG HB3 H 1.56 0.03 2 155 . 16 ARG HG2 H 1.45 0.03 2 156 . 16 ARG HG3 H 1.29 0.03 2 157 . 16 ARG HD2 H 3.17 0.03 2 158 . 16 ARG HD3 H 3.10 0.03 2 159 . 16 ARG HE H 7.44 0.03 1 160 . 16 ARG C C 174.41 0.10 1 161 . 16 ARG CA C 54.60 0.30 1 162 . 16 ARG CB C 32.00 0.30 1 163 . 16 ARG CG C 27.80 0.30 1 164 . 16 ARG CD C 43.20 0.30 1 165 . 16 ARG N N 124.76 0.40 1 166 . 16 ARG NE N 109.64 0.40 1 167 . 17 VAL H H 8.87 0.03 1 168 . 17 VAL HA H 4.19 0.03 1 169 . 17 VAL HB H 1.87 0.03 1 170 . 17 VAL HG1 H 1.01 0.03 1 171 . 17 VAL HG2 H 0.82 0.03 1 172 . 17 VAL C C 173.93 0.10 1 173 . 17 VAL CA C 60.70 0.30 1 174 . 17 VAL CB C 34.40 0.30 1 175 . 17 VAL CG1 C 59.00 0.30 1 176 . 17 VAL CG2 C 57.30 0.30 1 177 . 17 VAL N N 123.91 0.40 1 178 . 18 GLU H H 8.49 0.03 1 179 . 18 GLU HA H 4.62 0.03 1 180 . 18 GLU HB2 H 1.84 0.03 1 181 . 18 GLU HB3 H 1.94 0.03 1 182 . 18 GLU HG2 H 2.17 0.03 1 183 . 18 GLU HG3 H 2.17 0.03 1 184 . 18 GLU C C 175.11 0.10 1 185 . 18 GLU CA C 54.60 0.30 1 186 . 18 GLU CB C 30.20 0.30 1 187 . 18 GLU CG C 35.50 0.30 1 188 . 18 GLU N N 127.10 0.40 1 189 . 19 LYS H H 8.09 0.03 1 190 . 19 LYS HA H 3.87 0.03 1 191 . 19 LYS HB2 H 1.61 0.03 1 192 . 19 LYS HB3 H 1.61 0.03 1 193 . 19 LYS HG2 H 1.52 0.03 1 194 . 19 LYS HG3 H 1.52 0.03 1 195 . 19 LYS HD2 H 1.64 0.03 1 196 . 19 LYS HD3 H 1.64 0.03 1 197 . 19 LYS HE2 H 2.99 0.03 2 198 . 19 LYS HE3 H 2.82 0.03 2 199 . 19 LYS C C 177.15 0.10 1 200 . 19 LYS CA C 57.30 0.30 1 201 . 19 LYS CB C 31.80 0.30 1 202 . 19 LYS CG C 27.40 0.30 1 203 . 19 LYS CD C 29.70 0.30 1 204 . 19 LYS CE C 42.40 0.30 1 205 . 19 LYS N N 122.05 0.40 1 206 . 20 ASP H H 8.22 0.03 1 207 . 20 ASP HA H 5.01 0.03 1 208 . 20 ASP HB2 H 2.67 0.03 2 209 . 20 ASP HB3 H 2.47 0.03 2 210 . 20 ASP CA C 53.60 0.30 1 211 . 20 ASP CB C 42.00 0.30 1 212 . 20 ASP N N 120.36 0.40 1 213 . 21 PRO HA H 4.42 0.03 1 214 . 21 PRO HB2 H 2.27 0.03 2 215 . 21 PRO HB3 H 2.21 0.03 2 216 . 21 PRO HG2 H 2.02 0.03 2 217 . 21 PRO HG3 H 1.81 0.03 2 218 . 21 PRO HD2 H 3.72 0.03 2 219 . 21 PRO HD3 H 3.59 0.03 2 220 . 21 PRO C C 177.01 0.10 1 221 . 21 PRO CA C 64.60 0.30 1 222 . 21 PRO CB C 33.60 0.30 1 223 . 21 PRO CG C 23.60 0.30 1 224 . 21 PRO CD C 14.50 0.30 1 225 . 22 GLU H H 7.83 0.03 1 226 . 22 GLU HA H 4.69 0.03 1 227 . 22 GLU HB2 H 1.89 0.03 1 228 . 22 GLU HB3 H 2.67 0.03 1 229 . 22 GLU HG2 H 2.17 0.03 1 230 . 22 GLU HG3 H 2.17 0.03 1 231 . 22 GLU C C 175.72 0.10 1 232 . 22 GLU CA C 54.70 0.30 1 233 . 22 GLU CB C 30.50 0.30 1 234 . 22 GLU CG C 36.90 0.30 1 235 . 22 GLU N N 122.75 0.40 1 236 . 23 LEU H H 11.22 0.06 1 237 . 23 LEU HA H 4.26 0.03 1 238 . 23 LEU HB2 H 1.45 0.03 1 239 . 23 LEU HB3 H 1.45 0.03 1 240 . 23 LEU HG H 1.55 0.03 1 241 . 23 LEU HD1 H 0.85 0.03 1 242 . 23 LEU HD2 H 0.80 0.03 1 243 . 23 LEU C C 177.26 0.10 1 244 . 23 LEU CA C 57.10 0.30 1 245 . 23 LEU CB C 41.60 0.30 1 246 . 23 LEU CG C 27.90 0.30 1 247 . 23 LEU CD1 C 62.60 0.30 1 248 . 23 LEU CD2 C 60.60 0.30 1 249 . 23 LEU N N 124.20 0.40 1 250 . 24 GLY H H 9.01 0.03 1 251 . 24 GLY HA2 H 4.23 0.03 2 252 . 24 GLY HA3 H 4.11 0.03 2 253 . 24 GLY C C 176.61 0.10 1 254 . 24 GLY CA C 46.50 0.30 1 255 . 24 GLY N N 102.70 0.40 1 256 . 25 PHE H H 7.93 0.03 1 257 . 25 PHE HA H 5.27 0.03 1 258 . 25 PHE HB2 H 3.35 0.03 1 259 . 25 PHE HB3 H 2.94 0.03 1 260 . 25 PHE HD1 H 6.82 0.03 1 261 . 25 PHE HD2 H 6.82 0.03 1 262 . 25 PHE HE1 H 6.79 0.03 1 263 . 25 PHE HE2 H 6.79 0.03 1 264 . 25 PHE HZ H 6.70 0.03 1 265 . 25 PHE C C 170.39 0.10 1 266 . 25 PHE CA C 56.20 0.30 1 267 . 25 PHE CB C 40.90 0.30 1 268 . 25 PHE CD1 C 132.65 0.30 1 269 . 25 PHE CD2 C 132.65 0.30 1 270 . 25 PHE CE1 C 130.80 0.30 1 271 . 25 PHE CE2 C 130.80 0.30 1 272 . 25 PHE CZ C 127.40 0.30 1 273 . 25 PHE N N 116.77 0.40 1 274 . 26 SER H H 9.05 0.03 1 275 . 26 SER HA H 5.29 0.03 1 276 . 26 SER HB2 H 2.90 0.03 1 277 . 26 SER HB3 H 1.13 0.03 1 278 . 26 SER HG H 6.34 0.03 1 279 . 26 SER C C 175.27 0.10 1 280 . 26 SER CA C 53.50 0.30 1 281 . 26 SER CB C 65.10 0.30 1 282 . 26 SER N N 114.44 0.40 1 283 . 27 ILE H H 8.72 0.03 1 284 . 27 ILE HA H 5.82 0.03 1 285 . 27 ILE HB H 1.77 0.03 1 286 . 27 ILE HG12 H 1.44 0.03 2 287 . 27 ILE HG13 H 0.88 0.03 2 288 . 27 ILE HG2 H 0.89 0.03 1 289 . 27 ILE HD1 H 0.44 0.03 1 290 . 27 ILE C C 174.84 0.10 1 291 . 27 ILE CA C 57.80 0.30 1 292 . 27 ILE CB C 43.10 0.30 1 293 . 27 ILE CG1 C 24.70 0.30 1 294 . 27 ILE CG2 C 19.70 0.30 1 295 . 27 ILE CD1 C 14.50 0.30 1 296 . 27 ILE N N 111.73 0.40 1 297 . 28 SER H H 8.92 0.03 1 298 . 28 SER HA H 5.19 0.03 1 299 . 28 SER HB2 H 4.18 0.03 2 300 . 28 SER HB3 H 4.07 0.03 2 301 . 28 SER C C 173.28 0.10 1 302 . 28 SER CA C 57.20 0.30 1 303 . 28 SER CB C 67.30 0.30 1 304 . 28 SER N N 114.82 0.40 1 305 . 29 GLY H H 9.23 0.03 1 306 . 29 GLY HA2 H 5.73 0.03 2 307 . 29 GLY HA3 H 3.99 0.03 2 308 . 29 GLY C C 175.82 0.10 1 309 . 29 GLY CA C 44.30 0.30 1 310 . 29 GLY N N 108.41 0.40 1 311 . 30 GLY H H 7.08 0.03 1 312 . 30 GLY HA2 H 4.71 0.03 2 313 . 30 GLY HA3 H 3.86 0.03 2 314 . 30 GLY C C 175.81 0.10 1 315 . 30 GLY CA C 43.90 0.30 1 316 . 30 GLY N N 108.52 0.40 1 317 . 31 VAL H H 8.11 0.03 1 318 . 31 VAL HA H 3.92 0.03 1 319 . 31 VAL HB H 1.66 0.03 1 320 . 31 VAL HG1 H 0.90 0.03 1 321 . 31 VAL HG2 H 0.89 0.03 1 322 . 31 VAL C C 178.63 0.10 1 323 . 31 VAL CA C 64.00 0.30 1 324 . 31 VAL CB C 31.90 0.30 1 325 . 31 VAL CG1 C 57.30 0.30 1 326 . 31 VAL CG2 C 56.90 0.30 1 327 . 31 VAL N N 123.13 0.40 1 328 . 32 GLY H H 9.55 0.03 1 329 . 32 GLY HA2 H 4.12 0.03 2 330 . 32 GLY HA3 H 3.88 0.03 2 331 . 32 GLY C C 175.15 0.10 1 332 . 32 GLY CA C 45.90 0.30 1 333 . 32 GLY N N 118.01 0.40 1 334 . 33 GLY H H 7.95 0.03 1 335 . 33 GLY HA2 H 4.27 0.03 2 336 . 33 GLY HA3 H 3.64 0.03 2 337 . 33 GLY C C 174.36 0.10 1 338 . 33 GLY CA C 44.40 0.30 1 339 . 33 GLY N N 107.10 0.40 1 340 . 34 ARG H H 8.64 0.03 1 341 . 34 ARG HA H 4.22 0.03 1 342 . 34 ARG HB2 H 1.99 0.03 2 343 . 34 ARG HB3 H 1.63 0.03 2 344 . 34 ARG HG2 H 1.44 0.03 1 345 . 34 ARG HG3 H 1.44 0.03 1 346 . 34 ARG HD2 H 2.88 0.03 2 347 . 34 ARG HD3 H 2.82 0.03 2 348 . 34 ARG C C 176.51 0.10 1 349 . 34 ARG CA C 55.60 0.30 1 350 . 34 ARG CB C 29.80 0.30 1 351 . 34 ARG CG C 27.10 0.30 1 352 . 34 ARG CD C 42.70 0.30 1 353 . 34 ARG N N 116.89 0.40 1 354 . 35 GLY H H 8.23 0.03 1 355 . 35 GLY HA2 H 4.36 0.03 2 356 . 35 GLY HA3 H 3.86 0.03 2 357 . 35 GLY C C 171.87 0.10 1 358 . 35 GLY CA C 44.30 0.30 1 359 . 35 GLY N N 107.28 0.40 1 360 . 36 ASN H H 7.86 0.03 1 361 . 36 ASN HA H 4.96 0.03 1 362 . 36 ASN HB2 H 2.48 0.03 2 363 . 36 ASN HB3 H 2.40 0.03 2 364 . 36 ASN HD21 H 6.77 0.03 1 365 . 36 ASN HD22 H 8.03 0.03 1 366 . 36 ASN CA C 51.20 0.30 1 367 . 36 ASN CB C 42.10 0.30 1 368 . 36 ASN N N 114.00 0.40 1 369 . 36 ASN ND2 N 120.29 0.40 1 370 . 37 PRO HA H 4.16 0.03 1 371 . 37 PRO HB2 H 1.74 0.03 2 372 . 37 PRO HB3 H 1.08 0.03 2 373 . 37 PRO HG2 H 1.48 0.03 2 374 . 37 PRO HG3 H 0.49 0.03 2 375 . 37 PRO HD2 H 3.39 0.03 2 376 . 37 PRO HD3 H 3.14 0.03 2 377 . 37 PRO C C 175.50 0.10 1 378 . 37 PRO CA C 63.30 0.30 1 379 . 37 PRO CB C 31.40 0.30 1 380 . 37 PRO CG C 25.80 0.30 1 381 . 37 PRO CD C 13.60 0.30 1 382 . 38 PHE H H 8.10 0.03 1 383 . 38 PHE HA H 4.34 0.03 1 384 . 38 PHE HB2 H 2.28 0.03 1 385 . 38 PHE HB3 H 3.24 0.03 1 386 . 38 PHE HD1 H 6.99 0.03 1 387 . 38 PHE HD2 H 6.99 0.03 1 388 . 38 PHE HE1 H 7.37 0.03 1 389 . 38 PHE HE2 H 7.37 0.03 1 390 . 38 PHE HZ H 7.55 0.03 1 391 . 38 PHE C C 176.54 0.10 1 392 . 38 PHE CA C 58.90 0.30 1 393 . 38 PHE CB C 39.90 0.30 1 394 . 38 PHE CD1 C 131.90 0.30 1 395 . 38 PHE CD2 C 131.90 0.30 1 396 . 38 PHE CE1 C 131.40 0.30 1 397 . 38 PHE CE2 C 131.40 0.30 1 398 . 38 PHE CZ C 130.10 0.30 1 399 . 38 PHE N N 119.87 0.40 1 400 . 39 ARG H H 8.75 0.03 1 401 . 39 ARG HA H 4.74 0.03 1 402 . 39 ARG HB2 H 1.80 0.03 2 403 . 39 ARG HB3 H 1.70 0.03 2 404 . 39 ARG HG2 H 1.67 0.03 2 405 . 39 ARG HG3 H 1.47 0.03 2 406 . 39 ARG HD2 H 3.39 0.03 2 407 . 39 ARG HD3 H 3.27 0.03 2 408 . 39 ARG HE H 7.82 0.03 1 409 . 39 ARG CA C 52.00 0.30 1 410 . 39 ARG CB C 31.60 0.30 1 411 . 39 ARG CG C 26.30 0.30 1 412 . 39 ARG CD C 43.10 0.30 1 413 . 39 ARG N N 119.18 0.40 1 414 . 39 ARG NE N 110.80 0.40 1 415 . 40 PRO HA H 4.32 0.03 1 416 . 40 PRO HB2 H 2.35 0.03 2 417 . 40 PRO HB3 H 1.89 0.03 2 418 . 40 PRO HG2 H 1.89 0.03 1 419 . 40 PRO HG3 H 1.89 0.03 1 420 . 40 PRO HD2 H 3.69 0.03 2 421 . 40 PRO HD3 H 3.36 0.03 2 422 . 40 PRO C C 176.42 0.10 1 423 . 40 PRO CA C 64.50 0.30 1 424 . 40 PRO CB C 32.20 0.30 1 425 . 40 PRO CG C 26.90 0.30 1 426 . 40 PRO CD C 14.50 0.30 1 427 . 41 ASP H H 8.47 0.03 1 428 . 41 ASP HA H 4.55 0.03 1 429 . 41 ASP HB2 H 2.69 0.03 1 430 . 41 ASP HB3 H 2.69 0.03 1 431 . 41 ASP C C 174.29 0.10 1 432 . 41 ASP CA C 53.80 0.30 1 433 . 41 ASP CB C 39.90 0.30 1 434 . 41 ASP N N 114.93 0.40 1 435 . 42 ASP H H 7.73 0.03 1 436 . 42 ASP HA H 4.84 0.03 1 437 . 42 ASP HB2 H 2.41 0.03 1 438 . 42 ASP HB3 H 3.25 0.03 1 439 . 42 ASP C C 176.25 0.10 1 440 . 42 ASP CA C 53.00 0.30 1 441 . 42 ASP CB C 44.50 0.30 1 442 . 42 ASP N N 121.98 0.40 1 443 . 43 ASP H H 8.48 0.03 1 444 . 43 ASP HA H 4.74 0.03 1 445 . 43 ASP HB2 H 2.95 0.03 1 446 . 43 ASP HB3 H 2.72 0.03 1 447 . 43 ASP C C 176.89 0.10 1 448 . 43 ASP CA C 54.50 0.30 1 449 . 43 ASP CB C 40.30 0.30 1 450 . 43 ASP N N 126.88 0.40 1 451 . 44 GLY H H 9.47 0.03 1 452 . 44 GLY HA2 H 4.46 0.03 2 453 . 44 GLY HA3 H 3.50 0.03 2 454 . 44 GLY C C 172.30 0.10 1 455 . 44 GLY CA C 44.80 0.30 1 456 . 44 GLY N N 107.28 0.40 1 457 . 45 ILE H H 9.09 0.03 1 458 . 45 ILE HA H 4.87 0.03 1 459 . 45 ILE HB H 2.39 0.03 1 460 . 45 ILE HG12 H 1.89 0.03 2 461 . 45 ILE HG13 H 1.16 0.03 2 462 . 45 ILE HG2 H 0.91 0.03 1 463 . 45 ILE HD1 H 0.44 0.03 1 464 . 45 ILE C C 174.74 0.10 1 465 . 45 ILE CA C 57.20 0.30 1 466 . 45 ILE CB C 35.90 0.30 1 467 . 45 ILE CG1 C 25.80 0.30 1 468 . 45 ILE CG2 C 18.60 0.30 1 469 . 45 ILE CD1 C 44.30 0.30 1 470 . 45 ILE N N 119.85 0.40 1 471 . 46 PHE H H 9.18 0.03 1 472 . 46 PHE HA H 5.23 0.03 1 473 . 46 PHE HB2 H 2.80 0.03 2 474 . 46 PHE HB3 H 2.69 0.03 2 475 . 46 PHE HD1 H 6.98 0.03 1 476 . 46 PHE HD2 H 6.98 0.03 1 477 . 46 PHE HE1 H 7.12 0.03 1 478 . 46 PHE HE2 H 7.12 0.03 1 479 . 46 PHE HZ H 7.14 0.03 1 480 . 46 PHE C C 177.68 0.10 1 481 . 46 PHE CA C 56.40 0.30 1 482 . 46 PHE CB C 42.50 0.30 1 483 . 46 PHE CD1 C 131.90 0.30 1 484 . 46 PHE CD2 C 131.90 0.30 1 485 . 46 PHE CE1 C 130.00 0.30 1 486 . 46 PHE CE2 C 130.00 0.30 1 487 . 46 PHE CZ C 130.00 0.30 1 488 . 46 PHE N N 124.13 0.40 1 489 . 47 VAL H H 9.51 0.03 1 490 . 47 VAL HA H 4.22 0.03 1 491 . 47 VAL HB H 2.07 0.03 1 492 . 47 VAL HG1 H 0.43 0.03 1 493 . 47 VAL HG2 H 0.56 0.03 1 494 . 47 VAL C C 176.04 0.10 1 495 . 47 VAL CA C 63.40 0.30 1 496 . 47 VAL CB C 31.30 0.30 1 497 . 47 VAL CG1 C 57.50 0.30 1 498 . 47 VAL CG2 C 57.20 0.30 1 499 . 47 VAL N N 126.31 0.40 1 500 . 48 THR H H 9.28 0.03 1 501 . 48 THR HA H 4.83 0.03 1 502 . 48 THR HB H 4.07 0.03 1 503 . 48 THR HG2 H 1.13 0.03 1 504 . 48 THR C C 172.19 0.10 1 505 . 48 THR CA C 65.60 0.30 1 506 . 48 THR CB C 68.70 0.30 1 507 . 48 THR CG2 C 20.70 0.30 1 508 . 48 THR N N 127.60 0.40 1 509 . 49 ARG H H 7.60 0.03 1 510 . 49 ARG HA H 4.71 0.03 1 511 . 49 ARG HB2 H 1.81 0.03 2 512 . 49 ARG HB3 H 1.74 0.03 2 513 . 49 ARG HG2 H 1.80 0.03 2 514 . 49 ARG HG3 H 1.60 0.03 2 515 . 49 ARG HD2 H 3.46 0.03 2 516 . 49 ARG HD3 H 3.33 0.03 2 517 . 49 ARG HE H 8.97 0.03 1 518 . 49 ARG C C 176.10 0.10 1 519 . 49 ARG CA C 55.00 0.30 1 520 . 49 ARG CB C 35.90 0.30 1 521 . 49 ARG CG C 28.40 0.30 1 522 . 49 ARG CD C 44.20 0.30 1 523 . 49 ARG N N 119.53 0.40 1 524 . 49 ARG NE N 113.74 0.40 1 525 . 50 VAL H H 8.64 0.03 1 526 . 50 VAL HA H 4.41 0.03 1 527 . 50 VAL HB H 1.86 0.03 1 528 . 50 VAL HG1 H 0.87 0.03 1 529 . 50 VAL HG2 H 0.48 0.03 1 530 . 50 VAL C C 176.37 0.10 1 531 . 50 VAL CA C 61.20 0.30 1 532 . 50 VAL CB C 35.10 0.30 1 533 . 50 VAL CG1 C 57.80 0.30 1 534 . 50 VAL CG2 C 56.70 0.30 1 535 . 50 VAL N N 118.77 0.40 1 536 . 51 GLN H H 8.63 0.03 1 537 . 51 GLN HA H 4.73 0.03 1 538 . 51 GLN HB2 H 2.31 0.03 2 539 . 51 GLN HB3 H 2.18 0.03 2 540 . 51 GLN HG2 H 2.39 0.03 1 541 . 51 GLN HG3 H 2.39 0.03 1 542 . 51 GLN HE21 H 6.81 0.03 1 543 . 51 GLN HE22 H 7.29 0.03 1 544 . 51 GLN CA C 54.40 0.30 1 545 . 51 GLN CB C 29.10 0.30 1 546 . 51 GLN CG C 32.60 0.30 1 547 . 51 GLN N N 129.09 0.40 1 548 . 51 GLN NE2 N 110.86 0.40 1 549 . 52 PRO HA H 4.46 0.03 1 550 . 52 PRO HB2 H 2.43 0.03 2 551 . 52 PRO HB3 H 2.06 0.03 2 552 . 52 PRO HG2 H 2.18 0.03 2 553 . 52 PRO HG3 H 2.15 0.03 2 554 . 52 PRO HD2 H 4.23 0.03 2 555 . 52 PRO HD3 H 3.87 0.03 2 556 . 52 PRO C C 177.16 0.10 1 557 . 52 PRO CA C 64.60 0.30 1 558 . 52 PRO CB C 31.90 0.30 1 559 . 52 PRO CG C 27.50 0.30 1 560 . 52 PRO CD C 15.70 0.30 1 561 . 53 GLU H H 8.71 0.03 1 562 . 53 GLU HA H 4.37 0.03 1 563 . 53 GLU HB3 H 2.08 0.03 2 564 . 53 GLU HG2 H 2.23 0.03 1 565 . 53 GLU HG3 H 2.23 0.03 1 566 . 53 GLU C C 176.38 0.10 1 567 . 53 GLU CA C 56.60 0.30 1 568 . 53 GLU CB C 28.50 0.30 1 569 . 53 GLU CG C 36.40 0.30 1 570 . 53 GLU N N 115.68 0.40 1 571 . 54 GLY H H 7.70 0.03 1 572 . 54 GLY HA2 H 4.61 0.03 2 573 . 54 GLY HA3 H 4.06 0.03 2 574 . 54 GLY CA C 45.40 0.30 1 575 . 54 GLY N N 106.55 0.40 1 576 . 55 PRO HA H 4.40 0.03 1 577 . 55 PRO HB2 H 2.64 0.03 2 578 . 55 PRO HB3 H 2.27 0.03 2 579 . 55 PRO HG2 H 2.45 0.03 2 580 . 55 PRO HG3 H 2.11 0.03 2 581 . 55 PRO HD2 H 3.83 0.03 2 582 . 55 PRO HD3 H 3.46 0.03 2 583 . 55 PRO C C 178.15 0.10 1 584 . 55 PRO CA C 65.10 0.30 1 585 . 55 PRO CB C 32.90 0.30 1 586 . 55 PRO CG C 27.60 0.30 1 587 . 55 PRO CD C 14.00 0.30 1 588 . 56 ALA H H 8.40 0.03 1 589 . 56 ALA HA H 4.62 0.03 1 590 . 56 ALA HB H 1.59 0.03 1 591 . 56 ALA C C 178.01 0.10 1 592 . 56 ALA CA C 51.50 0.30 1 593 . 56 ALA CB C 20.20 0.30 1 594 . 56 ALA N N 119.56 0.40 1 595 . 57 SER H H 7.72 0.03 1 596 . 57 SER HA H 3.95 0.03 1 597 . 57 SER HB2 H 4.07 0.03 1 598 . 57 SER HB3 H 4.16 0.03 1 599 . 57 SER C C 174.03 0.10 1 600 . 57 SER CA C 61.40 0.30 1 601 . 57 SER CB C 63.50 0.30 1 602 . 57 SER N N 115.98 0.40 1 603 . 58 LYS H H 8.64 0.03 1 604 . 58 LYS HA H 4.38 0.03 1 605 . 58 LYS HB2 H 2.04 0.03 2 606 . 58 LYS HB3 H 1.82 0.03 2 607 . 58 LYS HG2 H 1.50 0.03 2 608 . 58 LYS HG3 H 1.43 0.03 2 609 . 58 LYS HD2 H 1.70 0.03 2 610 . 58 LYS HD3 H 1.67 0.03 2 611 . 58 LYS HE2 H 3.00 0.03 1 612 . 58 LYS HE3 H 3.00 0.03 1 613 . 58 LYS C C 176.39 0.10 1 614 . 58 LYS CA C 56.70 0.30 1 615 . 58 LYS CB C 31.90 0.30 1 616 . 58 LYS CG C 25.10 0.30 1 617 . 58 LYS CD C 28.60 0.30 1 618 . 58 LYS CE C 41.90 0.30 1 619 . 58 LYS N N 118.79 0.40 1 620 . 59 LEU H H 7.61 0.03 1 621 . 59 LEU HA H 4.47 0.03 1 622 . 59 LEU HB2 H 1.44 0.03 1 623 . 59 LEU HB3 H 1.32 0.03 1 624 . 59 LEU HG H 1.57 0.03 1 625 . 59 LEU HD1 H 1.07 0.03 1 626 . 59 LEU HD2 H 0.89 0.03 1 627 . 59 LEU C C 175.97 0.10 1 628 . 59 LEU CA C 55.60 0.30 1 629 . 59 LEU CB C 46.00 0.30 1 630 . 59 LEU CG C 26.70 0.30 1 631 . 59 LEU CD1 C 62.50 0.30 1 632 . 59 LEU CD2 C 58.40 0.30 1 633 . 59 LEU N N 118.38 0.40 1 634 . 60 LEU H H 7.66 0.03 1 635 . 60 LEU HA H 4.46 0.03 1 636 . 60 LEU HB2 H 1.28 0.03 1 637 . 60 LEU HB3 H 1.03 0.03 1 638 . 60 LEU HG H 1.21 0.03 1 639 . 60 LEU HD1 H -0.03 0.03 1 640 . 60 LEU HD2 H 0.58 0.03 1 641 . 60 LEU C C 174.60 0.10 1 642 . 60 LEU CA C 52.30 0.30 1 643 . 60 LEU CB C 45.60 0.30 1 644 . 60 LEU CG C 26.80 0.30 1 645 . 60 LEU CD1 C 62.30 0.30 1 646 . 60 LEU CD2 C 60.10 0.30 1 647 . 60 LEU N N 116.50 0.40 1 648 . 61 GLN H H 8.80 0.03 1 649 . 61 GLN HA H 4.67 0.03 1 650 . 61 GLN HB2 H 1.90 0.03 2 651 . 61 GLN HB3 H 1.68 0.03 2 652 . 61 GLN HG2 H 2.24 0.03 2 653 . 61 GLN HG3 H 2.04 0.03 2 654 . 61 GLN HE21 H 6.74 0.03 1 655 . 61 GLN HE22 H 7.36 0.03 1 656 . 61 GLN CA C 52.20 0.30 1 657 . 61 GLN CB C 30.30 0.30 1 658 . 61 GLN CG C 32.60 0.30 1 659 . 61 GLN N N 118.84 0.40 1 660 . 61 GLN NE2 N 110.86 0.40 1 661 . 62 PRO HA H 3.74 0.03 1 662 . 62 PRO HB2 H 2.64 0.03 2 663 . 62 PRO HB3 H 1.84 0.03 2 664 . 62 PRO HG2 H 2.27 0.03 2 665 . 62 PRO HG3 H 1.88 0.03 2 666 . 62 PRO HD2 H 3.63 0.03 2 667 . 62 PRO HD3 H 3.55 0.03 2 668 . 62 PRO C C 177.37 0.10 1 669 . 62 PRO CA C 63.40 0.30 1 670 . 62 PRO CB C 31.40 0.30 1 671 . 62 PRO CG C 28.50 0.30 1 672 . 62 PRO CD C 14.80 0.30 1 673 . 63 GLY H H 8.66 0.03 1 674 . 63 GLY HA2 H 3.70 0.03 2 675 . 63 GLY HA3 H 1.93 0.03 2 676 . 63 GLY C C 173.94 0.10 1 677 . 63 GLY CA C 43.70 0.30 1 678 . 63 GLY N N 116.95 0.40 1 679 . 64 ASP H H 7.59 0.03 1 680 . 64 ASP HA H 4.42 0.03 1 681 . 64 ASP HB2 H 2.43 0.03 2 682 . 64 ASP HB3 H 2.07 0.03 2 683 . 64 ASP C C 174.24 0.10 1 684 . 64 ASP CA C 55.50 0.30 1 685 . 64 ASP CB C 41.40 0.30 1 686 . 64 ASP N N 123.20 0.40 1 687 . 65 LYS H H 8.32 0.03 1 688 . 65 LYS HA H 4.38 0.03 1 689 . 65 LYS HB2 H 1.54 0.03 2 690 . 65 LYS HB3 H 1.24 0.03 2 691 . 65 LYS HG2 H 0.56 0.03 2 692 . 65 LYS HG3 H 0.25 0.03 2 693 . 65 LYS HD2 H 1.41 0.03 2 694 . 65 LYS HD3 H 1.31 0.03 2 695 . 65 LYS HE2 H 2.72 0.03 2 696 . 65 LYS HE3 H 2.65 0.03 2 697 . 65 LYS C C 176.57 0.10 1 698 . 65 LYS CA C 54.40 0.30 1 699 . 65 LYS CB C 34.80 0.30 1 700 . 65 LYS CG C 24.80 0.30 1 701 . 65 LYS CD C 29.80 0.30 1 702 . 65 LYS CE C 41.90 0.30 1 703 . 65 LYS N N 125.07 0.40 1 704 . 66 ILE H H 8.63 0.03 1 705 . 66 ILE HA H 4.03 0.03 1 706 . 66 ILE HB H 1.56 0.03 1 707 . 66 ILE HG12 H 0.54 0.03 1 708 . 66 ILE HG13 H 0.54 0.03 1 709 . 66 ILE HG2 H 0.31 0.03 1 710 . 66 ILE HD1 H 0.73 0.03 1 711 . 66 ILE C C 174.96 0.10 1 712 . 66 ILE CA C 62.20 0.30 1 713 . 66 ILE CB C 38.70 0.30 1 714 . 66 ILE CG1 C 27.00 0.30 1 715 . 66 ILE CG2 C 18.40 0.30 1 716 . 66 ILE CD1 C 13.80 0.30 1 717 . 66 ILE N N 125.94 0.40 1 718 . 67 ILE H H 8.84 0.03 1 719 . 67 ILE HA H 4.46 0.03 1 720 . 67 ILE HB H 1.93 0.03 1 721 . 67 ILE HG12 H 1.15 0.03 2 722 . 67 ILE HG13 H 0.99 0.03 2 723 . 67 ILE HG2 H 0.80 0.03 1 724 . 67 ILE HD1 H 0.66 0.03 1 725 . 67 ILE C C 177.60 0.10 1 726 . 67 ILE CA C 61.20 0.30 1 727 . 67 ILE CB C 38.70 0.30 1 728 . 67 ILE CG1 C 26.60 0.30 1 729 . 67 ILE CG2 C 18.00 0.30 1 730 . 67 ILE CD1 C 48.30 0.30 1 731 . 67 ILE N N 120.95 0.40 1 732 . 68 GLN H H 7.87 0.03 1 733 . 68 GLN HA H 5.12 0.03 1 734 . 68 GLN HB2 H 1.98 0.03 2 735 . 68 GLN HB3 H 1.75 0.03 2 736 . 68 GLN HG2 H 2.00 0.03 1 737 . 68 GLN HG3 H 2.00 0.03 1 738 . 68 GLN HE21 H 6.83 0.03 1 739 . 68 GLN HE22 H 7.45 0.03 1 740 . 68 GLN C C 172.96 0.10 1 741 . 68 GLN CA C 55.30 0.30 1 742 . 68 GLN CB C 34.10 0.30 1 743 . 68 GLN CG C 34.70 0.30 1 744 . 68 GLN N N 124.51 0.40 1 745 . 68 GLN NE2 N 111.47 0.40 1 746 . 69 ALA H H 8.57 0.03 1 747 . 69 ALA HA H 5.11 0.03 1 748 . 69 ALA HB H 0.84 0.03 1 749 . 69 ALA C C 175.14 0.10 1 750 . 69 ALA CA C 51.10 0.30 1 751 . 69 ALA CB C 22.40 0.30 1 752 . 69 ALA N N 124.99 0.40 1 753 . 70 ASN H H 9.47 0.03 1 754 . 70 ASN HA H 4.35 0.03 1 755 . 70 ASN HB2 H 3.01 0.03 1 756 . 70 ASN HB3 H 1.89 0.03 1 757 . 70 ASN HD21 H 5.78 0.03 1 758 . 70 ASN HD22 H 6.77 0.03 1 759 . 70 ASN CA C 53.30 0.30 1 760 . 70 ASN CB C 36.40 0.30 1 761 . 70 ASN N N 124.35 0.40 1 762 . 70 ASN ND2 N 108.00 0.40 1 763 . 71 GLY H H 8.42 0.03 1 764 . 71 GLY HA2 H 4.03 0.03 2 765 . 71 GLY HA3 H 3.46 0.03 2 766 . 71 GLY C C 174.02 0.10 1 767 . 71 GLY CA C 45.30 0.30 1 768 . 71 GLY N N 102.20 0.40 1 769 . 72 TYR H H 8.48 0.03 1 770 . 72 TYR HA H 4.50 0.03 1 771 . 72 TYR HB2 H 3.54 0.03 2 772 . 72 TYR HB3 H 3.08 0.03 2 773 . 72 TYR HD1 H 7.43 0.03 1 774 . 72 TYR HD2 H 7.43 0.03 1 775 . 72 TYR HE1 H 6.98 0.03 1 776 . 72 TYR HE2 H 6.98 0.03 1 777 . 72 TYR C C 175.98 0.10 1 778 . 72 TYR CA C 57.80 0.30 1 779 . 72 TYR CB C 38.80 0.30 1 780 . 72 TYR CD1 C 133.98 0.30 1 781 . 72 TYR CD2 C 133.98 0.30 1 782 . 72 TYR CE1 C 154.10 0.30 1 783 . 72 TYR CE2 C 154.10 0.30 1 784 . 72 TYR N N 121.20 0.40 1 785 . 73 SER H H 8.94 0.03 1 786 . 73 SER HA H 4.53 0.03 1 787 . 73 SER HB2 H 4.11 0.03 2 788 . 73 SER HB3 H 3.93 0.03 2 789 . 73 SER C C 176.22 0.10 1 790 . 73 SER CA C 58.80 0.30 1 791 . 73 SER CB C 63.40 0.30 1 792 . 73 SER N N 117.62 0.40 1 793 . 74 PHE H H 8.52 0.03 1 794 . 74 PHE HA H 4.78 0.03 1 795 . 74 PHE HB2 H 3.39 0.03 2 796 . 74 PHE HB3 H 2.49 0.03 2 797 . 74 PHE HD1 H 7.14 0.03 1 798 . 74 PHE HD2 H 7.14 0.03 1 799 . 74 PHE HE1 H 7.13 0.03 1 800 . 74 PHE HE2 H 7.13 0.03 1 801 . 74 PHE HZ H 7.13 0.03 1 802 . 74 PHE C C 174.99 0.10 1 803 . 74 PHE CA C 55.60 0.30 1 804 . 74 PHE CB C 38.20 0.30 1 805 . 74 PHE CD1 C 130.38 0.30 1 806 . 74 PHE CD2 C 130.38 0.30 1 807 . 74 PHE CE1 C 130.20 0.30 1 808 . 74 PHE CE2 C 130.20 0.30 1 809 . 74 PHE CZ C 130.20 0.30 1 810 . 74 PHE N N 129.19 0.40 1 811 . 75 ILE H H 8.15 0.03 1 812 . 75 ILE HA H 4.14 0.03 1 813 . 75 ILE HB H 1.80 0.03 1 814 . 75 ILE HG12 H 1.63 0.03 2 815 . 75 ILE HG13 H 1.39 0.03 2 816 . 75 ILE HG2 H 0.92 0.03 1 817 . 75 ILE HD1 H 0.88 0.03 1 818 . 75 ILE C C 175.99 0.10 1 819 . 75 ILE CA C 61.10 0.30 1 820 . 75 ILE CB C 36.90 0.30 1 821 . 75 ILE CG1 C 27.40 0.30 1 822 . 75 ILE CG2 C 17.20 0.30 1 823 . 75 ILE CD1 C 47.30 0.30 1 824 . 75 ILE N N 123.16 0.40 1 825 . 76 ASN H H 9.09 0.03 1 826 . 76 ASN HA H 4.28 0.03 1 827 . 76 ASN HB2 H 2.80 0.03 1 828 . 76 ASN HB3 H 3.07 0.03 1 829 . 76 ASN HD21 H 6.81 0.03 1 830 . 76 ASN HD22 H 7.62 0.03 1 831 . 76 ASN C C 173.47 0.10 1 832 . 76 ASN CA C 54.00 0.30 1 833 . 76 ASN CB C 37.10 0.30 1 834 . 76 ASN N N 123.55 0.40 1 835 . 76 ASN ND2 N 112.43 0.40 1 836 . 77 ILE H H 7.62 0.03 1 837 . 77 ILE HA H 4.59 0.03 1 838 . 77 ILE HB H 1.44 0.03 1 839 . 77 ILE HG12 H 1.34 0.03 2 840 . 77 ILE HG13 H 1.05 0.03 2 841 . 77 ILE HG2 H 0.60 0.03 1 842 . 77 ILE HD1 H 0.16 0.03 1 843 . 77 ILE C C 175.31 0.10 1 844 . 77 ILE CA C 60.00 0.30 1 845 . 77 ILE CB C 42.00 0.30 1 846 . 77 ILE CG1 C 28.00 0.30 1 847 . 77 ILE CG2 C 16.80 0.30 1 848 . 77 ILE CD1 C 13.90 0.30 1 849 . 77 ILE N N 115.62 0.40 1 850 . 78 GLU H H 8.54 0.03 1 851 . 78 GLU HA H 4.50 0.03 1 852 . 78 GLU HB2 H 1.91 0.03 1 853 . 78 GLU HB3 H 2.32 0.03 1 854 . 78 GLU HG2 H 2.42 0.03 1 855 . 78 GLU HG3 H 2.42 0.03 1 856 . 78 GLU C C 177.09 0.10 1 857 . 78 GLU CA C 56.10 0.30 1 858 . 78 GLU CB C 31.40 0.30 1 859 . 78 GLU CG C 36.50 0.30 1 860 . 78 GLU N N 125.20 0.40 1 861 . 79 HIS H H 9.91 0.03 1 862 . 79 HIS HA H 3.67 0.03 1 863 . 79 HIS HB2 H 3.76 0.03 2 864 . 79 HIS HB3 H 3.07 0.03 2 865 . 79 HIS HD2 H 6.70 0.03 1 866 . 79 HIS HE1 H 7.77 0.03 1 867 . 79 HIS C C 177.03 0.10 1 868 . 79 HIS CA C 61.20 0.30 1 869 . 79 HIS CB C 29.10 0.30 1 870 . 79 HIS CD2 C 126.45 0.30 1 871 . 79 HIS CE1 C 136.70 0.30 1 872 . 79 HIS N N 123.99 0.40 1 873 . 80 GLY H H 8.98 0.03 1 874 . 80 GLY HA2 H 3.94 0.03 2 875 . 80 GLY HA3 H 3.88 0.03 2 876 . 80 GLY C C 176.89 0.10 1 877 . 80 GLY CA C 45.20 0.30 1 878 . 80 GLY N N 102.70 0.40 1 879 . 81 GLN H H 6.97 0.03 1 880 . 81 GLN HA H 4.12 0.03 1 881 . 81 GLN HB2 H 2.15 0.03 2 882 . 81 GLN HB3 H 1.90 0.03 2 883 . 81 GLN HG2 H 2.32 0.03 1 884 . 81 GLN HG3 H 2.32 0.03 1 885 . 81 GLN HE21 H 6.63 0.03 1 886 . 81 GLN HE22 H 7.01 0.03 1 887 . 81 GLN C C 177.08 0.10 1 888 . 81 GLN CA C 57.70 0.30 1 889 . 81 GLN CB C 28.10 0.30 1 890 . 81 GLN CG C 33.10 0.30 1 891 . 81 GLN N N 121.62 0.40 1 892 . 81 GLN NE2 N 110.85 0.40 1 893 . 82 ALA H H 7.63 0.03 1 894 . 82 ALA HA H 3.40 0.03 1 895 . 82 ALA HB H 0.98 0.03 1 896 . 82 ALA C C 178.62 0.10 1 897 . 82 ALA CA C 54.40 0.30 1 898 . 82 ALA CB C 18.10 0.30 1 899 . 82 ALA N N 122.27 0.40 1 900 . 83 VAL H H 7.98 0.03 1 901 . 83 VAL HA H 3.11 0.03 1 902 . 83 VAL HB H 1.98 0.03 1 903 . 83 VAL HG1 H 0.82 0.03 1 904 . 83 VAL HG2 H 0.76 0.03 1 905 . 83 VAL C C 177.01 0.10 1 906 . 83 VAL CA C 66.80 0.30 1 907 . 83 VAL CB C 32.30 0.30 1 908 . 83 VAL CG1 C 57.70 0.30 1 909 . 83 VAL CG2 C 60.40 0.30 1 910 . 83 VAL N N 115.62 0.40 1 911 . 84 SER H H 7.86 0.03 1 912 . 84 SER HA H 3.94 0.03 1 913 . 84 SER HB2 H 3.83 0.03 2 914 . 84 SER HB3 H 3.77 0.03 2 915 . 84 SER C C 177.56 0.10 1 916 . 84 SER CA C 61.60 0.30 1 917 . 84 SER CB C 62.40 0.30 1 918 . 84 SER N N 112.47 0.40 1 919 . 85 LEU H H 7.92 0.03 1 920 . 85 LEU HA H 3.39 0.03 1 921 . 85 LEU HB2 H 1.65 0.03 1 922 . 85 LEU HB3 H 0.86 0.03 1 923 . 85 LEU HG H 1.40 0.03 1 924 . 85 LEU HD1 H 0.45 0.03 1 925 . 85 LEU HD2 H 0.20 0.03 1 926 . 85 LEU C C 177.14 0.10 1 927 . 85 LEU CA C 57.80 0.30 1 928 . 85 LEU CB C 42.00 0.30 1 929 . 85 LEU CG C 26.80 0.30 1 930 . 85 LEU CD1 C 62.00 0.30 1 931 . 85 LEU CD2 C 57.80 0.30 1 932 . 85 LEU N N 121.57 0.40 1 933 . 86 LEU H H 7.65 0.03 1 934 . 86 LEU HA H 3.81 0.03 1 935 . 86 LEU HB2 H 1.90 0.03 1 936 . 86 LEU HB3 H 1.17 0.03 1 937 . 86 LEU HG H 2.13 0.03 1 938 . 86 LEU HD1 H 0.89 0.03 1 939 . 86 LEU HD2 H 0.88 0.03 1 940 . 86 LEU C C 179.56 0.10 1 941 . 86 LEU CA C 58.00 0.30 1 942 . 86 LEU CB C 40.60 0.30 1 943 . 86 LEU CG C 27.40 0.30 1 944 . 86 LEU CD1 C 62.60 0.30 1 945 . 86 LEU CD2 C 58.40 0.30 1 946 . 86 LEU N N 114.85 0.40 1 947 . 87 LYS H H 8.42 0.03 1 948 . 87 LYS HA H 4.14 0.03 1 949 . 87 LYS HB2 H 1.87 0.03 1 950 . 87 LYS HB3 H 1.77 0.03 1 951 . 87 LYS HG2 H 1.64 0.03 2 952 . 87 LYS HG3 H 1.48 0.03 2 953 . 87 LYS HD2 H 1.64 0.03 1 954 . 87 LYS HD3 H 1.64 0.03 1 955 . 87 LYS HE2 H 2.92 0.03 1 956 . 87 LYS HE3 H 2.92 0.03 1 957 . 87 LYS C C 178.08 0.10 1 958 . 87 LYS CA C 58.90 0.30 1 959 . 87 LYS CB C 32.60 0.30 1 960 . 87 LYS CG C 25.90 0.30 1 961 . 87 LYS CD C 29.10 0.30 1 962 . 87 LYS CE C 41.60 0.30 1 963 . 87 LYS N N 115.79 0.40 1 964 . 88 THR H H 7.50 0.03 1 965 . 88 THR HA H 4.06 0.03 1 966 . 88 THR HB H 4.15 0.03 1 967 . 88 THR HG2 H 1.20 0.03 1 968 . 88 THR C C 176.23 0.10 1 969 . 88 THR CA C 64.00 0.30 1 970 . 88 THR CB C 69.30 0.30 1 971 . 88 THR CG2 C 21.20 0.30 1 972 . 88 THR N N 112.15 0.40 1 973 . 89 PHE H H 7.23 0.03 1 974 . 89 PHE HA H 4.83 0.03 1 975 . 89 PHE HB2 H 3.24 0.03 2 976 . 89 PHE HB3 H 2.75 0.03 2 977 . 89 PHE HD1 H 7.26 0.03 1 978 . 89 PHE HD2 H 7.26 0.03 1 979 . 89 PHE HE1 H 7.16 0.03 1 980 . 89 PHE HE2 H 7.16 0.03 1 981 . 89 PHE HZ H 7.13 0.03 1 982 . 89 PHE C C 175.83 0.10 1 983 . 89 PHE CA C 55.70 0.30 1 984 . 89 PHE CB C 39.10 0.30 1 985 . 89 PHE CD1 C 131.38 0.30 1 986 . 89 PHE CD2 C 131.38 0.30 1 987 . 89 PHE CE1 C 130.60 0.30 1 988 . 89 PHE CE2 C 130.60 0.30 1 989 . 89 PHE CZ C 130.60 0.30 1 990 . 89 PHE N N 121.17 0.40 1 991 . 90 GLN H H 8.80 0.03 1 992 . 90 GLN HA H 4.49 0.03 1 993 . 90 GLN HB2 H 2.17 0.03 2 994 . 90 GLN HB3 H 2.00 0.03 2 995 . 90 GLN HG2 H 2.48 0.03 1 996 . 90 GLN HG3 H 2.48 0.03 1 997 . 90 GLN HE21 H 6.91 0.03 1 998 . 90 GLN HE22 H 7.47 0.03 1 999 . 90 GLN C C 175.84 0.10 1 1000 . 90 GLN CA C 55.00 0.30 1 1001 . 90 GLN CB C 31.00 0.30 1 1002 . 90 GLN CG C 33.70 0.30 1 1003 . 90 GLN N N 119.97 0.40 1 1004 . 90 GLN NE2 N 112.92 0.40 1 1005 . 91 ASN H H 8.97 0.03 1 1006 . 91 ASN HA H 4.34 0.03 1 1007 . 91 ASN HB2 H 3.16 0.03 2 1008 . 91 ASN HB3 H 2.98 0.03 2 1009 . 91 ASN HD21 H 7.00 0.03 1 1010 . 91 ASN HD22 H 7.76 0.03 1 1011 . 91 ASN C C 173.88 0.10 1 1012 . 91 ASN CA C 56.90 0.30 1 1013 . 91 ASN CB C 38.10 0.30 1 1014 . 91 ASN N N 115.53 0.40 1 1015 . 91 ASN ND2 N 113.65 0.40 1 1016 . 92 THR H H 8.31 0.03 1 1017 . 92 THR HA H 4.62 0.03 1 1018 . 92 THR HB H 3.85 0.03 1 1019 . 92 THR HG2 H 1.01 0.03 1 1020 . 92 THR C C 173.86 0.10 1 1021 . 92 THR CA C 62.40 0.30 1 1022 . 92 THR CB C 69.70 0.30 1 1023 . 92 THR CG2 C 22.00 0.30 1 1024 . 92 THR N N 117.63 0.40 1 1025 . 93 VAL H H 9.10 0.03 1 1026 . 93 VAL HA H 4.27 0.03 1 1027 . 93 VAL HB H 1.97 0.03 1 1028 . 93 VAL HG1 H 0.72 0.03 1 1029 . 93 VAL HG2 H 0.97 0.03 1 1030 . 93 VAL C C 173.57 0.10 1 1031 . 93 VAL CA C 60.80 0.30 1 1032 . 93 VAL CB C 34.10 0.30 1 1033 . 93 VAL CG1 C 57.40 0.30 1 1034 . 93 VAL CG2 C 59.40 0.30 1 1035 . 93 VAL N N 127.71 0.40 1 1036 . 94 GLU H H 8.70 0.03 1 1037 . 94 GLU HA H 4.89 0.03 1 1038 . 94 GLU HB3 H 1.81 0.03 2 1039 . 94 GLU HG2 H 2.00 0.03 2 1040 . 94 GLU HG3 H 1.83 0.03 2 1041 . 94 GLU C C 175.42 0.10 1 1042 . 94 GLU CA C 54.90 0.30 1 1043 . 94 GLU CB C 30.80 0.30 1 1044 . 94 GLU CG C 37.10 0.30 1 1045 . 94 GLU N N 127.93 0.40 1 1046 . 95 LEU H H 9.42 0.03 1 1047 . 95 LEU HA H 5.11 0.03 1 1048 . 95 LEU HB2 H 1.62 0.03 1 1049 . 95 LEU HB3 H 1.15 0.03 1 1050 . 95 LEU HG H 1.52 0.03 1 1051 . 95 LEU HD1 H 0.69 0.03 1 1052 . 95 LEU HD2 H 0.70 0.03 1 1053 . 95 LEU C C 175.66 0.10 1 1054 . 95 LEU CA C 53.40 0.30 1 1055 . 95 LEU CB C 44.80 0.30 1 1056 . 95 LEU CG C 26.90 0.30 1 1057 . 95 LEU CD1 C 63.30 0.30 1 1058 . 95 LEU CD2 C 61.20 0.30 1 1059 . 95 LEU N N 128.29 0.40 1 1060 . 96 ILE H H 8.35 0.03 1 1061 . 96 ILE HA H 4.79 0.03 1 1062 . 96 ILE HB H 1.59 0.03 1 1063 . 96 ILE HG12 H 1.39 0.03 2 1064 . 96 ILE HG13 H 0.97 0.03 2 1065 . 96 ILE HG2 H 0.68 0.03 1 1066 . 96 ILE HD1 H 0.65 0.03 1 1067 . 96 ILE C C 175.80 0.10 1 1068 . 96 ILE CA C 60.80 0.30 1 1069 . 96 ILE CB C 37.60 0.30 1 1070 . 96 ILE CG1 C 26.90 0.30 1 1071 . 96 ILE CG2 C 17.40 0.30 1 1072 . 96 ILE CD1 C 47.70 0.30 1 1073 . 96 ILE N N 120.78 0.40 1 1074 . 97 ILE H H 9.06 0.03 1 1075 . 97 ILE HA H 5.51 0.03 1 1076 . 97 ILE HB H 1.57 0.03 1 1077 . 97 ILE HG12 H 1.25 0.03 2 1078 . 97 ILE HG13 H 0.92 0.03 2 1079 . 97 ILE HG2 H 0.56 0.03 1 1080 . 97 ILE HD1 H 0.56 0.03 1 1081 . 97 ILE C C 174.80 0.10 1 1082 . 97 ILE CA C 56.70 0.30 1 1083 . 97 ILE CB C 42.10 0.30 1 1084 . 97 ILE CG1 C 26.50 0.30 1 1085 . 97 ILE CG2 C 19.50 0.30 1 1086 . 97 ILE CD1 C 15.20 0.30 1 1087 . 97 ILE N N 122.76 0.40 1 1088 . 98 VAL H H 9.04 0.03 1 1089 . 98 VAL HA H 4.85 0.03 1 1090 . 98 VAL HB H 1.76 0.03 1 1091 . 98 VAL HG1 H 0.83 0.03 1 1092 . 98 VAL HG2 H 0.89 0.03 1 1093 . 98 VAL C C 175.03 0.10 1 1094 . 98 VAL CA C 61.10 0.30 1 1095 . 98 VAL CB C 34.20 0.30 1 1096 . 98 VAL CG1 C 57.50 0.30 1 1097 . 98 VAL CG2 C 57.80 0.30 1 1098 . 98 VAL N N 119.61 0.40 1 1099 . 99 ARG H H 8.93 0.03 1 1100 . 99 ARG HA H 4.67 0.03 1 1101 . 99 ARG HB2 H 1.59 0.03 2 1102 . 99 ARG HB3 H 1.51 0.03 2 1103 . 99 ARG HG2 H 1.48 0.03 1 1104 . 99 ARG HG3 H 1.48 0.03 1 1105 . 99 ARG HD2 H 3.06 0.03 2 1106 . 99 ARG HD3 H 2.75 0.03 2 1107 . 99 ARG C C 174.67 0.10 1 1108 . 99 ARG CA C 54.30 0.30 1 1109 . 99 ARG CB C 34.70 0.30 1 1110 . 99 ARG CG C 34.80 0.30 1 1111 . 99 ARG CD C 43.30 0.30 1 1112 . 99 ARG N N 131.30 0.40 1 1113 . 100 GLU H H 8.96 0.03 1 1114 . 100 GLU HA H 4.66 0.03 1 1115 . 100 GLU HB3 H 1.90 0.03 2 1116 . 100 GLU HG2 H 2.32 0.03 2 1117 . 100 GLU HG3 H 2.08 0.03 2 1118 . 100 GLU C C 176.12 0.10 1 1119 . 100 GLU CA C 56.10 0.30 1 1120 . 100 GLU CB C 30.50 0.30 1 1121 . 100 GLU CG C 36.90 0.30 1 1122 . 100 GLU N N 126.73 0.40 1 1123 . 101 VAL H H 8.48 0.03 1 1124 . 101 VAL HA H 4.22 0.03 1 1125 . 101 VAL HB H 2.03 0.03 1 1126 . 101 VAL HG1 H 0.87 0.03 1 1127 . 101 VAL HG2 H 0.82 0.03 1 1128 . 101 VAL C C 175.44 0.10 1 1129 . 101 VAL CA C 61.40 0.30 1 1130 . 101 VAL CB C 33.60 0.30 1 1131 . 101 VAL CG1 C 57.20 0.30 1 1132 . 101 VAL CG2 C 56.20 0.30 1 1133 . 101 VAL N N 122.36 0.40 1 1134 . 102 SER H H 8.43 0.03 1 1135 . 102 SER HA H 4.58 0.03 1 1136 . 102 SER HB2 H 3.84 0.03 1 1137 . 102 SER HB3 H 3.84 0.03 1 1138 . 102 SER C C 173.77 0.10 1 1139 . 102 SER CA C 57.90 0.30 1 1140 . 102 SER CB C 64.00 0.30 1 1141 . 102 SER N N 119.93 0.40 1 1142 . 103 SER H H 8.04 0.03 1 1143 . 103 SER HA H 4.25 0.03 1 1144 . 103 SER HB2 H 3.83 0.03 1 1145 . 103 SER HB3 H 3.83 0.03 1 1146 . 103 SER CA C 59.80 0.30 1 1147 . 103 SER CB C 64.60 0.30 1 1148 . 103 SER N N 123.57 0.40 1 stop_ save_ save_chemical_shift_set_2 _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 PEPTIDE _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 THR H H 8.17 0.03 1 2 . 1 THR HA H 4.29 0.03 1 3 . 1 THR HB H 4.19 0.03 1 4 . 1 THR HG2 H 1.16 0.03 1 5 . 2 GLY H H 8.40 0.03 1 6 . 2 GLY HA2 H 3.81 0.03 1 7 . 2 GLY HA3 H 3.81 0.03 1 8 . 3 TRP H H 7.94 0.03 1 9 . 3 TRP HA H 4.53 0.03 1 10 . 3 TRP HB2 H 3.00 0.03 1 11 . 3 TRP HB3 H 3.17 0.03 1 12 . 3 TRP HD1 H 7.05 0.03 1 13 . 3 TRP HE1 H 9.94 0.03 1 14 . 3 TRP HE3 H 7.46 0.03 1 15 . 3 TRP HZ2 H 7.33 0.03 1 16 . 3 TRP HZ3 H 6.92 0.03 1 17 . 3 TRP HH2 H 7.01 0.03 1 18 . 4 GLU H H 7.57 0.03 1 19 . 4 GLU HA H 5.03 0.03 1 20 . 4 GLU HB2 H 1.63 0.03 1 21 . 4 GLU HB3 H 1.63 0.03 1 22 . 4 GLU HG2 H 1.48 0.03 2 23 . 4 GLU HG3 H 1.06 0.03 2 24 . 5 THR H H 8.81 0.03 1 25 . 5 THR HA H 4.62 0.03 1 26 . 5 THR HB H 3.64 0.03 1 27 . 5 THR HG2 H 1.27 0.03 1 28 . 6 TRP H H 8.96 0.03 1 29 . 6 TRP HA H 4.14 0.03 1 30 . 6 TRP HB2 H 2.89 0.03 2 31 . 6 TRP HB3 H 3.40 0.03 2 32 . 6 TRP HD1 H 7.24 0.03 1 33 . 6 TRP HE1 H 7.48 0.03 1 34 . 6 TRP HE3 H 7.43 0.03 1 35 . 6 TRP HZ2 H 7.14 0.03 1 36 . 6 TRP HZ3 H 6.61 0.03 1 37 . 6 TRP HH2 H 6.76 0.03 1 38 . 7 VAL H H 8.85 0.03 1 39 . 7 VAL HA H 4.26 0.03 1 40 . 7 VAL HB H 2.13 0.03 1 41 . 7 VAL HG1 H 0.68 0.03 1 42 . 7 VAL HG2 H -0.02 0.03 1 stop_ save_