data_15800 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and side-chain 1H, 13C, and 15N Chemical Shift Assignments for Human Galectin-1 ; _BMRB_accession_number 15800 _BMRB_flat_file_name bmr15800.str _Entry_type original _Submission_date 2008-06-09 _Accession_date 2008-06-09 _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 Nesmelova Irina V. . 2 Pang Mabel . . 3 Baum Linda G. . 4 Mayo Kevin H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 698 "13C chemical shifts" 371 "15N chemical shifts" 141 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-08-18 update BMRB 'added PubMed ID' 2008-12-03 update BMRB 'complete entry citation' 2008-10-03 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 13C, and 15N backbone and side-chain chemical shift assignments for the 29 kDa human galectin-1 protein dimer' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19636905 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nesmelova Irina V. . 2 Pang Mabel . . 3 Baum Linda G. . 4 Mayo Kevin H. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR Assignments' _Journal_volume 2 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 203 _Page_last 205 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name galectin-1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label subunit1 $galectin-1 subunit2 $galectin-1 ligand1 $LAT ligand2 $LAT stop_ _System_molecular_weight 14716 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details dimer save_ ######################## # Monomeric polymers # ######################## save_galectin-1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common galectin-1 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 134 _Mol_residue_sequence ; ACGLVASNLNLKPGECLRVR GEVAPDAKSFVLNLGKDSNN LCLHFNPRFNAHGDANTIVC NSKDGGAWGTEQREAVFPFQ PGSVAEVCITFDQANLTVKL PDGYEFKFPNRLNLEAINYM AADGDFKIKCVAFD ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 CYS 3 GLY 4 LEU 5 VAL 6 ALA 7 SER 8 ASN 9 LEU 10 ASN 11 LEU 12 LYS 13 PRO 14 GLY 15 GLU 16 CYS 17 LEU 18 ARG 19 VAL 20 ARG 21 GLY 22 GLU 23 VAL 24 ALA 25 PRO 26 ASP 27 ALA 28 LYS 29 SER 30 PHE 31 VAL 32 LEU 33 ASN 34 LEU 35 GLY 36 LYS 37 ASP 38 SER 39 ASN 40 ASN 41 LEU 42 CYS 43 LEU 44 HIS 45 PHE 46 ASN 47 PRO 48 ARG 49 PHE 50 ASN 51 ALA 52 HIS 53 GLY 54 ASP 55 ALA 56 ASN 57 THR 58 ILE 59 VAL 60 CYS 61 ASN 62 SER 63 LYS 64 ASP 65 GLY 66 GLY 67 ALA 68 TRP 69 GLY 70 THR 71 GLU 72 GLN 73 ARG 74 GLU 75 ALA 76 VAL 77 PHE 78 PRO 79 PHE 80 GLN 81 PRO 82 GLY 83 SER 84 VAL 85 ALA 86 GLU 87 VAL 88 CYS 89 ILE 90 THR 91 PHE 92 ASP 93 GLN 94 ALA 95 ASN 96 LEU 97 THR 98 VAL 99 LYS 100 LEU 101 PRO 102 ASP 103 GLY 104 TYR 105 GLU 106 PHE 107 LYS 108 PHE 109 PRO 110 ASN 111 ARG 112 LEU 113 ASN 114 LEU 115 GLU 116 ALA 117 ILE 118 ASN 119 TYR 120 MET 121 ALA 122 ALA 123 ASP 124 GLY 125 ASP 126 PHE 127 LYS 128 ILE 129 LYS 130 CYS 131 VAL 132 ALA 133 PHE 134 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 BMRB 17184 gal1 100.00 135 100.00 100.00 1.15e-92 PDB 1GZW "X-Ray Crystal Structure Of Human Galectin-1" 100.00 134 100.00 100.00 1.37e-92 PDB 1W6M "X-Ray Crystal Structure Of C2s Human Galectin-1 Complexed With Galactose" 100.00 134 98.51 98.51 1.62e-90 PDB 1W6N "X-Ray Crystal Structure Of C2s Human Galectin-1" 100.00 134 98.51 98.51 1.62e-90 PDB 1W6O "X-Ray Crystal Structure Of C2s Human Galectin-1 Complexed With Lactose" 100.00 134 98.51 98.51 1.62e-90 PDB 1W6P "X-Ray Crystal Structure Of C2s Human Galectin-1 Complexed With N-Acetyl-Lactosamine" 100.00 134 98.51 98.51 1.62e-90 PDB 1W6Q "X-Ray Crystal Structure Of R111h Human Galectin-1" 100.00 134 99.25 99.25 1.06e-91 PDB 2KM2 "Galectin-1 Dimer" 100.00 134 100.00 100.00 1.37e-92 PDB 3OY8 "Crystal Structure Of Human Galectin-1 In Complex With Lactobionic Acid" 100.00 134 97.76 97.76 4.24e-89 PDB 3OYW "Crystal Structure Of Human Galectin-1 In Complex With Thiodigalactoside" 100.00 134 97.76 97.76 4.24e-89 PDB 3T2T "Crystal Structure Of Human Galectin-1 In Complex With Methyl 2-o- Acetyl-3-o-toluoyl-beta-d-talopyranoside" 100.00 135 97.76 97.76 3.16e-89 PDB 3W58 "Crystal Structure Of Galectin-1 In The Lactose-unbound State(p21)" 100.00 134 100.00 100.00 1.37e-92 PDB 3W59 "Crystal Structure Of Galectin-1 In The Lactose-unbound State(p212121)" 100.00 134 100.00 100.00 1.37e-92 DBJ BAC77389 "putative MAPK activating protein [Homo sapiens]" 100.00 135 100.00 100.00 1.15e-92 DBJ BAG35095 "unnamed protein product [Homo sapiens]" 100.00 135 100.00 100.00 1.15e-92 DBJ BAG72608 "lectin, galactoside-binding, soluble, 1 [synthetic construct]" 100.00 135 100.00 100.00 1.15e-92 EMBL CAA32938 "unnamed protein product [Homo sapiens]" 100.00 135 100.00 100.00 1.15e-92 EMBL CAA33328 "14 kDa beta-galactoside-binding lectin [Homo sapiens]" 100.00 135 100.00 100.00 1.15e-92 EMBL CAG30397 "LGALS1 [Homo sapiens]" 100.00 135 100.00 100.00 1.15e-92 EMBL CAH92239 "hypothetical protein [Pongo abelii]" 100.00 135 97.01 97.76 2.08e-90 EMBL CAK54541 "LGALS1 [synthetic construct]" 100.00 135 100.00 100.00 1.15e-92 GB AAA36170 "lectin precursor [Homo sapiens]" 100.00 135 100.00 100.00 1.15e-92 GB AAB00777 "14 kDa beta-galactoside-binding lectin [Homo sapiens]" 100.00 135 100.00 100.00 1.15e-92 GB AAH01693 "Lectin, galactoside-binding, soluble, 1 [Homo sapiens]" 100.00 135 100.00 100.00 1.15e-92 GB AAH20675 "Lectin, galactoside-binding, soluble, 1 [Homo sapiens]" 100.00 135 100.00 100.00 1.15e-92 GB AAP35421 "lectin, galactoside-binding, soluble, 1 (galectin 1) [Homo sapiens]" 100.00 135 100.00 100.00 1.15e-92 PRF 1409286A "beta galactoside binding lectin" 100.00 134 100.00 100.00 1.37e-92 PRF 1713410A "beta galactoside soluble lectin" 100.00 134 100.00 100.00 1.37e-92 REF NP_001126310 "galectin-1 [Pongo abelii]" 100.00 135 97.01 97.76 2.08e-90 REF NP_001135409 "galectin-1 [Papio anubis]" 100.00 135 97.76 99.25 2.48e-91 REF NP_001162098 "galectin-1 [Macaca mulatta]" 100.00 135 97.76 99.25 2.48e-91 REF NP_002296 "galectin-1 [Homo sapiens]" 100.00 135 100.00 100.00 1.15e-92 REF XP_001162104 "PREDICTED: galectin-1 [Pan troglodytes]" 100.00 135 100.00 100.00 1.15e-92 SP P09382 "RecName: Full=Galectin-1; Short=Gal-1; AltName: Full=14 kDa laminin-binding protein; Short=HLBP14; AltName: Full=14 kDa lectin;" 100.00 135 100.00 100.00 1.15e-92 SP Q5R7M1 "RecName: Full=Galectin-1; Short=Gal-1; AltName: Full=14 kDa lectin; AltName: Full=Beta-galactoside-binding lectin L-14-I; AltNa" 100.00 135 97.01 97.76 2.08e-90 stop_ save_ ############# # Ligands # ############# save_LAT _Saveframe_category ligand _Mol_type "non-polymer (SACCHARIDE)" _Name_common "LAT (BETA-LACTOSE)" _BMRB_code . _PDB_code LAT _Molecular_mass 342.296 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Oct 21 12:40:01 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? O3 O3 O . 0 . ? O4 O4 O . 0 . ? O5 O5 O . 0 . ? O6 O6 O . 0 . ? C1' C1' C . 0 . ? C2' C2' C . 0 . ? C3' C3' C . 0 . ? C4' C4' C . 0 . ? C5' C5' C . 0 . ? C6' C6' C . 0 . ? O1' O1' O . 0 . ? O2' O2' O . 0 . ? O3' O3' O . 0 . ? O5' O5' O . 0 . ? O6' O6' O . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? HO2 HO2 H . 0 . ? HO3 HO3 H . 0 . ? HO4 HO4 H . 0 . ? HO6 HO6 H . 0 . ? H1' H1' H . 0 . ? H2' H2' H . 0 . ? H3' H3' H . 0 . ? H4' H4' H . 0 . ? H5' H5' H . 0 . ? H6'1 H6'1 H . 0 . ? H6'2 H6'2 H . 0 . ? HO1' HO1' H . 0 . ? HO2' HO2' H . 0 . ? HO3' HO3' H . 0 . ? HO6' HO6' 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 C1 C2 ? ? SING C1 O1 ? ? SING C1 O5 ? ? SING C1 H1 ? ? SING C2 C3 ? ? SING C2 O2 ? ? SING C2 H2 ? ? SING C3 C4 ? ? SING C3 O3 ? ? SING C3 H3 ? ? SING C4 C5 ? ? SING C4 O4 ? ? SING C4 H4 ? ? SING C5 C6 ? ? SING C5 O5 ? ? SING C5 H5 ? ? SING C6 O6 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING O1 C4' ? ? SING O2 HO2 ? ? SING O3 HO3 ? ? SING O4 HO4 ? ? SING O6 HO6 ? ? SING C1' C2' ? ? SING C1' O1' ? ? SING C1' O5' ? ? SING C1' H1' ? ? SING C2' C3' ? ? SING C2' O2' ? ? SING C2' H2' ? ? SING C3' C4' ? ? SING C3' O3' ? ? SING C3' H3' ? ? SING C4' C5' ? ? SING C4' H4' ? ? SING C5' C6' ? ? SING C5' O5' ? ? SING C5' H5' ? ? SING C6' O6' ? ? SING C6' H6'1 ? ? SING C6' H6'2 ? ? SING O1' HO1' ? ? SING O2' HO2' ? ? SING O3' HO3' ? ? SING O6' HO6' ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $galectin-1 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 $galectin-1 'recombinant technology' . Escherichia coli . pGEMEX stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '20 mM potassium phosphate buffer, 8mM DTT' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $galectin-1 0.8-1 mM '[U-100% 13C; U-100% 15N]' $LAT 2 mM 'natural abundance' 'potassium phosphate buffer' 20 mM 'natural abundance' DTT 8 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '20 mM potassium phosphate buffer, 8mM DTT' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $galectin-1 0.8-1 mM '[U-100% 13C; U-100% 15N]' $LAT 2 mM 'natural abundance' 'potassium phosphate buffer' 20 mM 'natural abundance' DTT 8 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 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_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 20 . mM pH 5.2 . pH pressure 1 . atm temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _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 water C 13 protons ppm 4.725 na indirect . . . 0.251449530 $entry_citation $entry_citation water H 1 protons ppm 4.725 internal direct . . . 1.000000000 $entry_citation $entry_citation water N 15 protons ppm 4.725 na indirect . . . 0.101329118 $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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name subunit1 _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 1 ALA H H 8.33 0.05 1 2 1 1 ALA HA H 4.47 0.05 1 3 1 1 ALA HB H 1.44 0.05 1 4 1 1 ALA CA C 52.38 0.5 1 5 1 1 ALA CB C 19.72 0.5 1 6 1 1 ALA N N 125.15 0.4 1 7 2 2 CYS H H 8.52 0.05 1 8 2 2 CYS HA H 4.72 0.05 1 9 2 2 CYS HB2 H 3.09 0.05 2 10 2 2 CYS HB3 H 2.99 0.05 2 11 2 2 CYS CA C 59.42 0.5 1 12 2 2 CYS CB C 26.75 0.5 1 13 2 2 CYS N N 119.11 0.4 1 14 3 3 GLY H H 8.25 0.05 1 15 3 3 GLY HA2 H 4.45 0.05 2 16 3 3 GLY HA3 H 4.00 0.05 2 17 3 3 GLY CA C 45.01 0.5 1 18 3 3 GLY N N 112.42 0.4 1 19 4 4 LEU H H 7.70 0.05 1 20 4 4 LEU HA H 4.28 0.05 1 21 4 4 LEU HB2 H 1.66 0.05 2 22 4 4 LEU HB3 H 1.54 0.05 2 23 4 4 LEU HD1 H 0.87 0.05 2 24 4 4 LEU HD2 H 0.77 0.05 2 25 4 4 LEU HG H 1.63 0.05 1 26 4 4 LEU CA C 56.75 0.5 1 27 4 4 LEU CB C 44.05 0.5 1 28 4 4 LEU CD1 C 26.55 0.5 1 29 4 4 LEU CD2 C 25.83 0.5 1 30 4 4 LEU CG C 27.49 0.5 1 31 4 4 LEU N N 121.73 0.4 1 32 5 5 VAL H H 8.02 0.05 1 33 5 5 VAL HA H 4.72 0.05 1 34 5 5 VAL HB H 1.97 0.05 1 35 5 5 VAL HG1 H 0.96 0.05 2 36 5 5 VAL HG2 H 0.87 0.05 2 37 5 5 VAL CA C 62.38 0.5 1 38 5 5 VAL CB C 34.26 0.5 1 39 5 5 VAL CG1 C 21.89 0.5 1 40 5 5 VAL CG2 C 21.07 0.5 1 41 5 5 VAL N N 123.52 0.4 1 42 6 6 ALA H H 9.58 0.05 1 43 6 6 ALA HA H 5.67 0.05 1 44 6 6 ALA HB H 1.27 0.05 1 45 6 6 ALA CA C 50.51 0.5 1 46 6 6 ALA CB C 19.88 0.5 1 47 6 6 ALA N N 129.91 0.4 1 48 7 7 SER H H 9.34 0.05 1 49 7 7 SER HA H 5.66 0.05 1 50 7 7 SER HB2 H 4.04 0.05 2 51 7 7 SER HB3 H 3.94 0.05 2 52 7 7 SER CA C 56.93 0.5 1 53 7 7 SER CB C 66.10 0.5 1 54 7 7 SER N N 114.77 0.4 1 55 8 8 ASN H H 8.32 0.05 1 56 8 8 ASN HA H 4.49 0.05 1 57 8 8 ASN HB2 H 3.20 0.05 2 58 8 8 ASN HB3 H 3.03 0.05 2 59 8 8 ASN HD21 H 7.44 0.05 2 60 8 8 ASN HD22 H 6.99 0.05 2 61 8 8 ASN CA C 54.54 0.5 1 62 8 8 ASN CB C 37.07 0.5 1 63 8 8 ASN N N 115.44 0.4 1 64 8 8 ASN ND2 N 113.19 0.4 1 65 9 9 LEU H H 7.97 0.05 1 66 9 9 LEU HA H 3.73 0.05 1 67 9 9 LEU HB2 H 1.62 0.05 2 68 9 9 LEU HB3 H 1.45 0.05 2 69 9 9 LEU HD1 H 0.67 0.05 2 70 9 9 LEU HD2 H 0.69 0.05 2 71 9 9 LEU HG H 1.49 0.05 1 72 9 9 LEU CA C 57.89 0.5 1 73 9 9 LEU CB C 42.44 0.5 1 74 9 9 LEU CD1 C 25.86 0.5 1 75 9 9 LEU CD2 C 25.45 0.5 1 76 9 9 LEU CG C 28.03 0.5 1 77 9 9 LEU N N 115.17 0.4 1 78 10 10 ASN H H 8.58 0.05 1 79 10 10 ASN HA H 4.13 0.05 1 80 10 10 ASN HB2 H 3.05 0.05 2 81 10 10 ASN HB3 H 2.33 0.05 2 82 10 10 ASN HD21 H 7.39 0.05 2 83 10 10 ASN HD22 H 6.66 0.05 2 84 10 10 ASN CA C 53.58 0.5 1 85 10 10 ASN CB C 38.40 0.5 1 86 10 10 ASN N N 114.72 0.4 1 87 10 10 ASN ND2 N 110.43 0.4 1 88 11 11 LEU H H 8.08 0.05 1 89 11 11 LEU HA H 4.46 0.05 1 90 11 11 LEU HB2 H 1.89 0.05 2 91 11 11 LEU HB3 H 1.30 0.05 2 92 11 11 LEU HD1 H 1.00 0.05 2 93 11 11 LEU HD2 H 0.87 0.05 2 94 11 11 LEU HG H 1.80 0.05 1 95 11 11 LEU CA C 55.88 0.5 1 96 11 11 LEU CB C 43.99 0.5 1 97 11 11 LEU CD1 C 26.29 0.5 1 98 11 11 LEU CD2 C 26.24 0.5 1 99 11 11 LEU CG C 27.80 0.5 1 100 11 11 LEU N N 120.45 0.4 1 101 12 12 LYS H H 8.51 0.05 1 102 12 12 LYS HA H 4.95 0.05 1 103 12 12 LYS CA C 53.6 0.5 1 104 12 12 LYS CB C 34.0 0.5 1 105 12 12 LYS N N 127.39 0.4 1 106 13 13 PRO HA H 3.49 0.05 1 107 13 13 PRO HB2 H 1.92 0.05 2 108 13 13 PRO HB3 H 1.77 0.05 2 109 13 13 PRO HD2 H 4.05 0.05 2 110 13 13 PRO HD3 H 3.53 0.05 2 111 13 13 PRO HG2 H 2.07 0.05 2 112 13 13 PRO HG3 H 1.34 0.05 2 113 13 13 PRO CA C 64.28 0.5 1 114 13 13 PRO CB C 31.84 0.5 1 115 13 13 PRO CD C 50.72 0.5 1 116 13 13 PRO CG C 28.14 0.5 1 117 14 14 GLY H H 8.78 0.05 1 118 14 14 GLY HA2 H 4.34 0.05 2 119 14 14 GLY HA3 H 3.59 0.05 2 120 14 14 GLY CA C 45.18 0.5 1 121 14 14 GLY N N 113.87 . 1 122 15 15 GLU H H 8.02 0.05 1 123 15 15 GLU HA H 4.56 0.05 1 124 15 15 GLU HB2 H 2.16 0.05 2 125 15 15 GLU HB3 H 2.14 0.05 2 126 15 15 GLU HG2 H 2.24 0.05 2 127 15 15 GLU HG3 H 2.24 0.05 2 128 15 15 GLU CA C 56.76 0.5 1 129 15 15 GLU CB C 33.74 0.5 1 130 15 15 GLU CG C 37.52 0.5 1 131 15 15 GLU N N 121.19 0.4 1 132 16 16 CYS H H 8.72 0.05 1 133 16 16 CYS HA H 5.19 0.05 1 134 16 16 CYS HB2 H 2.76 0.05 2 135 16 16 CYS HB3 H 2.76 0.05 2 136 16 16 CYS CA C 57.04 0.5 1 137 16 16 CYS CB C 30.35 0.5 1 138 16 16 CYS N N 120.40 0.4 1 139 17 17 LEU H H 8.93 0.05 1 140 17 17 LEU HA H 4.93 0.05 1 141 17 17 LEU HB2 H 1.77 0.05 2 142 17 17 LEU HB3 H 1.39 0.05 2 143 17 17 LEU HD1 H 0.61 0.05 2 144 17 17 LEU HG H 0.72 0.05 1 145 17 17 LEU CA C 53.63 0.5 1 146 17 17 LEU CB C 45.29 0.5 1 147 17 17 LEU CD1 C 24.81 0.5 1 148 17 17 LEU N N 128.32 0.4 1 149 18 18 ARG H H 9.15 0.05 1 150 18 18 ARG HA H 5.14 0.05 1 151 18 18 ARG HB2 H 1.66 0.05 2 152 18 18 ARG HB3 H 1.60 0.05 2 153 18 18 ARG HD2 H 3.07 0.05 2 154 18 18 ARG HD3 H 3.07 0.05 2 155 18 18 ARG HG2 H 1.51 0.05 2 156 18 18 ARG HG3 H 1.31 0.05 2 157 18 18 ARG CA C 54.96 0.5 1 158 18 18 ARG CB C 33.02 0.5 1 159 18 18 ARG CD C 43.74 0.5 1 160 18 18 ARG CG C 28.43 0.5 1 161 18 18 ARG N N 127.23 0.4 1 162 19 19 VAL H H 8.86 0.05 1 163 19 19 VAL HA H 4.80 0.05 1 164 19 19 VAL HB H 1.97 0.05 1 165 19 19 VAL HG1 H 1.00 0.05 2 166 19 19 VAL HG2 H 0.84 0.05 2 167 19 19 VAL CA C 61.19 0.5 1 168 19 19 VAL CB C 32.95 0.5 1 169 19 19 VAL CG1 C 22.47 0.5 1 170 19 19 VAL CG2 C 21.60 0.5 1 171 19 19 VAL N N 123.82 0.4 1 172 20 20 ARG H H 9.05 0.05 1 173 20 20 ARG HA H 5.63 0.05 1 174 20 20 ARG HB2 H 1.48 0.05 2 175 20 20 ARG HB3 H 1.48 0.05 2 176 20 20 ARG HD2 H 3.11 0.05 2 177 20 20 ARG HD3 H 3.11 0.05 2 178 20 20 ARG HG2 H 1.32 0.05 2 179 20 20 ARG HG3 H 1.31 0.05 2 180 20 20 ARG CA C 54.26 0.5 1 181 20 20 ARG CB C 28.42 0.5 1 182 20 20 ARG CD C 43.74 0.5 1 183 20 20 ARG CG C 28.74 0.5 1 184 20 20 ARG N N 127.33 0.4 1 185 21 21 GLY H H 9.13 0.05 1 186 21 21 GLY HA2 H 4.24 0.05 2 187 21 21 GLY HA3 H 2.72 0.05 2 188 21 21 GLY CA C 45.98 0.5 1 189 21 21 GLY N N 114.50 0.4 1 190 22 22 GLU H H 8.38 0.05 1 191 22 22 GLU HA H 4.55 0.05 1 192 22 22 GLU HB2 H 1.87 0.05 2 193 22 22 GLU HB3 H 1.68 0.05 2 194 22 22 GLU HG2 H 1.96 0.05 2 195 22 22 GLU HG3 H 1.96 0.05 2 196 22 22 GLU CA C 54.72 0.5 1 197 22 22 GLU CB C 32.18 0.5 1 198 22 22 GLU CG C 36.08 0.5 1 199 22 22 GLU N N 119.13 0.4 1 200 23 23 VAL H H 8.99 0.05 1 201 23 23 VAL HA H 4.15 0.05 1 202 23 23 VAL HB H 2.42 0.05 1 203 23 23 VAL HG1 H 1.08 0.05 2 204 23 23 VAL HG2 H 1.00 0.05 2 205 23 23 VAL CA C 62.69 0.5 1 206 23 23 VAL CB C 32.14 0.5 1 207 23 23 VAL CG1 C 22.39 0.5 1 208 23 23 VAL CG2 C 22.19 0.5 1 209 23 23 VAL N N 129.82 0.4 1 210 24 24 ALA H H 7.84 0.05 1 211 24 24 ALA HA H 4.41 0.05 1 212 24 24 ALA HB H 1.32 0.05 1 213 24 24 ALA CA C 52.58 0.5 1 214 24 24 ALA CB C 18.22 0.5 1 215 24 24 ALA N N 133.09 0.4 1 216 25 25 PRO HA H 4.02 0.05 1 217 25 25 PRO HB2 H 2.27 0.05 2 218 25 25 PRO HB3 H 1.89 0.05 2 219 25 25 PRO HD2 H 3.83 0.05 2 220 25 25 PRO HD3 H 3.67 0.05 2 221 25 25 PRO HG2 H 2.02 0.05 2 222 25 25 PRO CA C 64.60 0.5 1 223 25 25 PRO CB C 31.87 0.5 1 224 25 25 PRO CD C 50.62 0.5 1 225 25 25 PRO CG C 28.12 0.5 1 226 26 26 ASP H H 8.23 0.05 1 227 26 26 ASP HA H 4.53 0.05 1 228 26 26 ASP HB2 H 2.68 0.05 2 229 26 26 ASP HB3 H 2.55 0.05 2 230 26 26 ASP CA C 52.32 0.5 1 231 26 26 ASP CB C 39.54 0.5 1 232 26 26 ASP N N 116.80 0.4 1 233 27 27 ALA H H 6.72 0.05 1 234 27 27 ALA HA H 3.67 0.05 1 235 27 27 ALA HB H 0.87 0.05 1 236 27 27 ALA CA C 53.77 0.5 1 237 27 27 ALA CB C 18.63 0.5 1 238 27 27 ALA N N 118.84 0.4 1 239 28 28 LYS H H 9.56 0.05 1 240 28 28 LYS HA H 4.62 0.05 1 241 28 28 LYS HB2 H 2.07 0.05 2 242 28 28 LYS HB3 H 1.91 0.05 2 243 28 28 LYS HD2 H 1.77 0.05 2 244 28 28 LYS HD3 H 1.77 0.05 2 245 28 28 LYS HE2 H 3.06 0.05 2 246 28 28 LYS HE3 H 3.06 0.05 2 247 28 28 LYS HG2 H 1.62 0.05 2 248 28 28 LYS HG3 H 1.62 0.05 2 249 28 28 LYS CA C 57.51 0.5 1 250 28 28 LYS CB C 34.05 0.5 1 251 28 28 LYS CD C 28.72 0.5 1 252 28 28 LYS CE C 42.98 0.5 1 253 28 28 LYS CG C 25.27 0.5 1 254 28 28 LYS N N 118.77 0.4 1 255 29 29 SER H H 8.34 0.05 1 256 29 29 SER HA H 5.26 0.05 1 257 29 29 SER HB2 H 3.85 0.05 2 258 29 29 SER HB3 H 3.85 0.05 2 259 29 29 SER CA C 58.01 0.5 1 260 29 29 SER CB C 64.66 0.5 1 261 29 29 SER N N 114.19 0.4 1 262 30 30 PHE H H 8.16 0.05 1 263 30 30 PHE HA H 5.24 0.05 1 264 30 30 PHE HB2 H 3.49 0.05 2 265 30 30 PHE HB3 H 2.91 0.05 2 266 30 30 PHE HD1 H 6.77 0.05 3 267 30 30 PHE HD2 H 6.77 0.05 3 268 30 30 PHE HE1 H 7.08 0.05 3 269 30 30 PHE HE2 H 7.08 0.05 3 270 30 30 PHE CA C 57.68 0.5 1 271 30 30 PHE CB C 43.05 0.5 1 272 30 30 PHE CD1 C 129.36 0.4 3 273 30 30 PHE CD2 C 129.36 0.4 3 274 30 30 PHE CE1 C 128.60 0.4 3 275 30 30 PHE CE2 C 128.60 0.4 3 276 30 30 PHE N N 118.74 0.4 1 277 31 31 VAL H H 8.90 0.05 1 278 31 31 VAL HA H 4.99 0.05 1 279 31 31 VAL HB H 1.75 0.05 1 280 31 31 VAL HG1 H 0.81 0.05 2 281 31 31 VAL HG2 H 0.75 0.05 2 282 31 31 VAL CA C 60.68 0.5 1 283 31 31 VAL CB C 37.74 0.5 1 284 31 31 VAL CG1 C 22.94 0.5 1 285 31 31 VAL CG2 C 22.50 0.5 1 286 31 31 VAL N N 120.41 0.4 1 287 32 32 LEU H H 8.78 0.05 1 288 32 32 LEU HA H 5.24 0.05 1 289 32 32 LEU HB2 H 1.70 0.05 2 290 32 32 LEU HB3 H 1.45 0.05 2 291 32 32 LEU HD1 H 1.00 0.05 2 292 32 32 LEU HD2 H 0.85 0.05 2 293 32 32 LEU CA C 54.54 0.5 1 294 32 32 LEU CB C 45.93 0.5 1 295 32 32 LEU CD1 C 24.82 0.5 1 296 32 32 LEU CD2 C 24.44 0.5 1 297 32 32 LEU N N 123.81 0.4 1 298 33 33 ASN H H 9.59 0.05 1 299 33 33 ASN HA H 6.14 0.05 1 300 33 33 ASN HB2 H 2.92 0.05 2 301 33 33 ASN HB3 H 2.78 0.05 2 302 33 33 ASN CA C 51.55 0.5 1 303 33 33 ASN CB C 41.76 0.5 1 304 33 33 ASN N N 123.60 0.4 1 305 34 34 LEU H H 9.58 0.05 1 306 34 34 LEU HA H 5.71 0.05 1 307 34 34 LEU HB2 H 1.69 0.05 2 308 34 34 LEU HB3 H 1.52 0.05 2 309 34 34 LEU HD1 H 0.81 0.05 2 310 34 34 LEU HD2 H 0.89 0.05 2 311 34 34 LEU HG H 1.48 0.05 1 312 34 34 LEU CA C 53.29 0.5 1 313 34 34 LEU CB C 46.83 0.5 1 314 34 34 LEU CD1 C 26.24 0.5 1 315 34 34 LEU CD2 C 25.96 0.5 1 316 34 34 LEU N N 120.37 0.4 1 317 35 35 GLY H H 9.11 0.05 1 318 35 35 GLY HA2 H 5.06 0.05 2 319 35 35 GLY HA3 H 4.28 0.05 2 320 35 35 GLY CA C 48.03 0.5 1 321 35 35 GLY N N 107.93 0.4 1 322 36 36 LYS H H 9.00 0.05 1 323 36 36 LYS HA H 4.71 0.05 1 324 36 36 LYS HB2 H 1.99 0.05 2 325 36 36 LYS HB3 H 1.97 0.05 2 326 36 36 LYS HD2 H 1.73 0.05 2 327 36 36 LYS HD3 H 1.73 0.05 2 328 36 36 LYS HG2 H 1.59 0.05 2 329 36 36 LYS HG3 H 1.42 0.05 2 330 36 36 LYS CA C 58.63 0.5 1 331 36 36 LYS CB C 34.91 0.5 1 332 36 36 LYS CD C 29.99 0.5 1 333 36 36 LYS CG C 24.92 0.5 1 334 36 36 LYS N N 128.56 0.4 1 335 37 37 ASP H H 7.89 0.05 1 336 37 37 ASP HA H 3.43 0.05 1 337 37 37 ASP HB2 H 2.96 0.05 2 338 37 37 ASP HB3 H 2.76 0.05 2 339 37 37 ASP CA C 53.01 0.5 1 340 37 37 ASP CB C 40.41 0.5 1 341 37 37 ASP N N 114.27 0.4 1 342 38 38 SER H H 7.95 0.05 1 343 38 38 SER HA H 3.43 0.05 1 344 38 38 SER HB2 H 3.83 0.05 2 345 38 38 SER HB3 H 3.63 0.05 2 346 38 38 SER CA C 61.57 0.5 1 347 38 38 SER CB C 62.98 0.5 1 348 38 38 SER N N 109.93 0.4 1 349 39 39 ASN H H 7.86 0.05 1 350 39 39 ASN HA H 4.55 0.05 1 351 39 39 ASN HB2 H 2.39 0.05 2 352 39 39 ASN HB3 H 2.39 0.05 2 353 39 39 ASN HD21 H 7.52 0.05 2 354 39 39 ASN HD22 H 6.78 0.05 2 355 39 39 ASN CA C 52.95 0.5 1 356 39 39 ASN CB C 41.29 0.5 1 357 39 39 ASN N N 117.70 0.4 1 358 39 39 ASN ND2 N 113.97 0.4 1 359 40 40 ASN H H 7.45 0.05 1 360 40 40 ASN HA H 5.47 0.05 1 361 40 40 ASN HB2 H 2.55 0.05 2 362 40 40 ASN HB3 H 2.16 0.05 2 363 40 40 ASN HD21 H 9.34 0.05 2 364 40 40 ASN HD22 H 7.22 0.05 2 365 40 40 ASN CA C 53.01 0.5 1 366 40 40 ASN CB C 41.86 0.5 1 367 40 40 ASN N N 122.78 0.4 1 368 40 40 ASN ND2 N 123.12 0.4 1 369 41 41 LEU H H 9.65 0.05 1 370 41 41 LEU HA H 5.01 0.05 1 371 41 41 LEU HD1 H 0.87 0.05 2 372 41 41 LEU HD2 H 0.87 0.05 2 373 41 41 LEU CA C 53.63 0.5 1 374 41 41 LEU CB C 43.01 0.5 1 375 41 41 LEU N N 122.79 0.4 1 376 42 42 CYS H H 8.81 0.05 1 377 42 42 CYS HA H 4.96 0.05 1 378 42 42 CYS HB2 H 3.35 0.05 2 379 42 42 CYS HB3 H 2.83 0.05 2 380 42 42 CYS CA C 56.60 0.5 1 381 42 42 CYS CB C 29.32 0.5 1 382 42 42 CYS N N 118.68 0.4 1 383 43 43 LEU H H 8.17 0.05 1 384 43 43 LEU HA H 4.73 0.05 1 385 43 43 LEU HB2 H 1.74 0.05 2 386 43 43 LEU HB3 H 1.60 0.05 2 387 43 43 LEU HD1 H 0.72 0.05 2 388 43 43 LEU HG H 1.49 0.05 1 389 43 43 LEU CA C 56.87 0.5 1 390 43 43 LEU CB C 46.24 0.5 1 391 43 43 LEU CD1 C 27.17 0.5 1 392 43 43 LEU N N 120.45 0.4 1 393 44 44 HIS H H 9.16 0.05 1 394 44 44 HIS HA H 5.70 0.05 1 395 44 44 HIS HB2 H 3.14 0.05 2 396 44 44 HIS HB3 H 2.91 0.05 2 397 44 44 HIS CA C 55.29 0.5 1 398 44 44 HIS CB C 29.25 0.5 1 399 44 44 HIS N N 129.65 0.4 1 400 45 45 PHE H H 9.05 0.05 1 401 45 45 PHE HA H 4.80 0.05 1 402 45 45 PHE HB2 H 3.49 0.05 2 403 45 45 PHE HB3 H 2.63 0.05 2 404 45 45 PHE HD1 H 7.03 0.05 3 405 45 45 PHE HD2 H 7.03 0.05 3 406 45 45 PHE CA C 56.42 0.5 1 407 45 45 PHE CB C 40.53 0.5 1 408 45 45 PHE N N 127.87 0.4 1 409 46 46 ASN H H 8.43 0.05 1 410 46 46 ASN HA H 5.34 0.05 1 411 46 46 ASN HB2 H 2.73 0.05 2 412 46 46 ASN HB3 H 1.56 0.05 2 413 46 46 ASN HD21 H 7.08 0.05 2 414 46 46 ASN HD22 H 6.66 0.05 2 415 46 46 ASN CA C 49.44 0.5 1 416 46 46 ASN CB C 41.15 0.5 1 417 46 46 ASN N N 123.03 0.4 1 418 46 46 ASN ND2 N 113.30 0.4 1 419 47 47 PRO HA H 3.89 0.05 1 420 47 47 PRO HB2 H 1.07 0.05 2 421 47 47 PRO HB3 H 0.71 0.05 2 422 47 47 PRO HD2 H 2.14 0.05 2 423 47 47 PRO HD3 H 1.72 0.05 2 424 47 47 PRO HG2 H 0.22 0.05 2 425 47 47 PRO HG3 H 0.01 0.05 2 426 47 47 PRO CA C 63.46 0.5 1 427 47 47 PRO CB C 31.10 0.5 1 428 47 47 PRO CD C 49.37 0.5 1 429 47 47 PRO CG C 29.22 0.5 1 430 48 48 ARG H H 8.70 0.05 1 431 48 48 ARG HA H 4.38 0.05 1 432 48 48 ARG CA C 54.66 0.5 1 433 48 48 ARG CB C 31.8 0.5 1 434 48 48 ARG N N 126.03 0.4 1 435 49 49 PHE H H 8.06 0.05 1 436 49 49 PHE HA H 4.04 0.05 1 437 49 49 PHE HB2 H 3.10 0.05 2 438 49 49 PHE HB3 H 2.98 0.05 2 439 49 49 PHE HD1 H 7.15 0.05 3 440 49 49 PHE HD2 H 7.15 0.05 3 441 49 49 PHE HE1 H 7.36 0.05 3 442 49 49 PHE HE2 H 7.36 0.05 3 443 49 49 PHE CA C 60.00 0.5 1 444 49 49 PHE CB C 38.70 0.5 1 445 49 49 PHE N N 123.45 0.4 1 446 50 50 ASN H H 8.08 0.05 1 447 50 50 ASN HA H 4.94 0.05 1 448 50 50 ASN HB2 H 2.78 0.05 2 449 50 50 ASN HB3 H 2.78 0.05 2 450 50 50 ASN HD21 H 7.51 0.05 2 451 50 50 ASN HD22 H 6.71 0.05 2 452 50 50 ASN CA C 53.75 0.5 1 453 50 50 ASN CB C 39.37 0.5 1 454 50 50 ASN N N 116.27 0.4 1 455 50 50 ASN ND2 N 111.50 0.4 1 456 51 51 ALA H H 8.39 0.05 1 457 51 51 ALA HA H 4.39 0.05 1 458 51 51 ALA HB H 1.17 0.05 1 459 51 51 ALA CA C 52.87 0.5 1 460 51 51 ALA CB C 19.88 0.5 1 461 51 51 ALA N N 124.37 0.4 1 462 52 52 HIS H H 8.90 0.05 1 463 52 52 HIS HA H 4.73 0.05 1 464 52 52 HIS HB2 H 3.28 0.05 2 465 52 52 HIS HB3 H 3.28 0.05 2 466 52 52 HIS CA C 56.76 0.5 1 467 52 52 HIS CB C 26.13 0.5 1 468 52 52 HIS N N 116.76 0.4 1 469 53 53 GLY H H 8.54 0.05 1 470 53 53 GLY HA2 H 4.17 0.05 2 471 53 53 GLY HA3 H 3.56 0.05 2 472 53 53 GLY CA C 45.50 0.5 1 473 53 53 GLY N N 106.95 0.4 1 474 54 54 ASP H H 7.98 0.05 1 475 54 54 ASP HA H 4.78 0.05 1 476 54 54 ASP HB2 H 2.55 0.05 2 477 54 54 ASP HB3 H 2.19 0.05 2 478 54 54 ASP CA C 54.06 0.5 1 479 54 54 ASP CB C 44.38 0.5 1 480 54 54 ASP N N 120.37 0.4 1 481 55 55 ALA H H 8.11 0.05 1 482 55 55 ALA HA H 4.54 0.05 1 483 55 55 ALA HB H 1.17 0.05 1 484 55 55 ALA CA C 50.88 0.5 1 485 55 55 ALA CB C 18.63 0.5 1 486 55 55 ALA N N 122.03 0.4 1 487 56 56 ASN H H 8.10 0.05 1 488 56 56 ASN HA H 4.04 0.05 1 489 56 56 ASN HB2 H 2.27 0.05 2 490 56 56 ASN HB3 H 1.85 0.05 2 491 56 56 ASN HD21 H 7.22 0.05 2 492 56 56 ASN HD22 H 6.63 0.05 2 493 56 56 ASN CA C 53.01 0.5 1 494 56 56 ASN CB C 36.76 0.5 1 495 56 56 ASN N N 125.42 0.4 1 496 56 56 ASN ND2 N 110.90 0.4 1 497 57 57 THR H H 7.64 0.05 1 498 57 57 THR HA H 4.62 0.05 1 499 57 57 THR HB H 3.44 0.05 1 500 57 57 THR HG2 H 0.93 0.05 1 501 57 57 THR CA C 61.45 0.5 1 502 57 57 THR CB C 73.11 0.5 1 503 57 57 THR CG2 C 20.04 0.5 1 504 57 57 THR N N 112.33 0.4 1 505 58 58 ILE H H 9.12 0.05 1 506 58 58 ILE HA H 3.94 0.05 1 507 58 58 ILE HD1 H 0.99 0.05 1 508 58 58 ILE CA C 61.81 0.5 1 509 58 58 ILE CB C 38.63 0.5 1 510 58 58 ILE CD1 C 15.94 0.5 1 511 58 58 ILE N N 126.73 0.4 1 512 59 59 VAL H H 7.34 0.05 1 513 59 59 VAL HA H 4.36 0.05 1 514 59 59 VAL HB H 1.81 0.05 1 515 59 59 VAL HG1 H 0.66 0.05 2 516 59 59 VAL HG2 H 0.74 0.05 2 517 59 59 VAL CA C 62.04 0.5 1 518 59 59 VAL CB C 33.80 0.5 1 519 59 59 VAL CG1 C 21.62 0.5 1 520 59 59 VAL CG2 C 21.58 0.5 1 521 59 59 VAL N N 128.98 0.4 1 522 60 60 CYS H H 8.92 0.05 1 523 60 60 CYS HA H 5.93 0.05 1 524 60 60 CYS HB2 H 2.70 0.05 2 525 60 60 CYS HB3 H 2.70 0.05 2 526 60 60 CYS CA C 56.24 0.5 1 527 60 60 CYS CB C 30.50 0.5 1 528 60 60 CYS N N 122.81 0.4 1 529 61 61 ASN H H 8.86 0.05 1 530 61 61 ASN HA H 5.25 0.05 1 531 61 61 ASN HB2 H 2.88 0.05 2 532 61 61 ASN HB3 H 2.88 0.05 2 533 61 61 ASN HD21 H 8.07 0.05 2 534 61 61 ASN HD22 H 7.33 0.05 2 535 61 61 ASN CA C 51.28 0.5 1 536 61 61 ASN CB C 43.36 0.5 1 537 61 61 ASN N N 118.34 0.4 1 538 61 61 ASN ND2 N 110.03 0.4 1 539 62 62 SER H H 10.18 0.05 1 540 62 62 SER HA H 4.78 0.05 1 541 62 62 SER HB2 H 4.22 0.05 2 542 62 62 SER HB3 H 4.22 0.05 2 543 62 62 SER CA C 56.89 0.5 1 544 62 62 SER CB C 66.96 0.5 1 545 62 62 SER N N 115.11 0.4 1 546 63 63 LYS H H 8.90 0.05 1 547 63 63 LYS HA H 4.63 0.05 1 548 63 63 LYS HB2 H 1.03 0.05 2 549 63 63 LYS HB3 H 0.78 0.05 2 550 63 63 LYS HD2 H 0.78 0.05 2 551 63 63 LYS HD3 H 0.42 0.05 2 552 63 63 LYS HE2 H 1.65 0.05 2 553 63 63 LYS HE3 H 1.33 0.05 2 554 63 63 LYS HG2 H 0.44 0.05 2 555 63 63 LYS HG3 H -0.28 0.05 2 556 63 63 LYS CA C 56.13 0.5 1 557 63 63 LYS CB C 37.49 0.5 1 558 63 63 LYS CD C 29.36 0.5 1 559 63 63 LYS CE C 41.34 0.5 1 560 63 63 LYS CG C 25.36 0.5 1 561 63 63 LYS N N 121.60 0.4 1 562 64 64 ASP H H 8.53 0.05 1 563 64 64 ASP HA H 5.00 0.05 1 564 64 64 ASP HB2 H 2.44 0.05 2 565 64 64 ASP HB3 H 2.44 0.05 2 566 64 64 ASP CA C 52.61 0.5 1 567 64 64 ASP CB C 42.99 0.5 1 568 64 64 ASP N N 126.02 0.4 1 569 65 65 GLY H H 8.70 0.05 1 570 65 65 GLY HA2 H 3.78 0.05 2 571 65 65 GLY HA3 H 3.72 0.05 2 572 65 65 GLY CA C 47.67 0.5 1 573 65 65 GLY N N 118.84 0.4 1 574 66 66 GLY H H 8.15 0.05 1 575 66 66 GLY HA2 H 4.23 0.05 2 576 66 66 GLY HA3 H 3.13 0.05 2 577 66 66 GLY CA C 44.73 0.5 1 578 66 66 GLY N N 103.13 0.4 1 579 67 67 ALA H H 7.42 0.05 1 580 67 67 ALA HA H 4.61 0.05 1 581 67 67 ALA HB H 1.38 0.05 1 582 67 67 ALA CA C 50.70 0.5 1 583 67 67 ALA CB C 20.36 0.5 1 584 67 67 ALA N N 123.36 0.4 1 585 68 68 TRP H H 8.69 0.05 1 586 68 68 TRP HA H 4.96 0.05 1 587 68 68 TRP HB2 H 3.44 0.05 2 588 68 68 TRP HB3 H 3.15 0.05 2 589 68 68 TRP HD1 H 7.40 0.05 1 590 68 68 TRP HE1 H 10.09 0.05 1 591 68 68 TRP HZ2 H 7.27 0.05 1 592 68 68 TRP CA C 57.79 0.5 1 593 68 68 TRP CB C 31.14 0.5 1 594 68 68 TRP CD1 C 128.45 0.5 1 595 68 68 TRP CZ2 C 114.26 0.5 1 596 68 68 TRP N N 127.59 0.4 1 597 68 68 TRP NE1 N 128.90 0.4 1 598 69 69 GLY H H 8.23 0.05 1 599 69 69 GLY HA2 H 4.55 0.05 2 600 69 69 GLY HA3 H 3.64 0.05 2 601 69 69 GLY CA C 44.96 0.5 1 602 69 69 GLY N N 110.24 0.4 1 603 70 70 THR H H 8.29 0.05 1 604 70 70 THR HA H 4.48 0.05 1 605 70 70 THR HB H 4.04 0.05 1 606 70 70 THR HG2 H 1.37 0.05 1 607 70 70 THR CA C 62.86 0.5 1 608 70 70 THR CB C 63.60 0.5 1 609 70 70 THR CG2 C 22.32 0.5 1 610 70 70 THR N N 118.66 0.4 1 611 71 71 GLU H H 8.95 0.05 1 612 71 71 GLU HA H 4.46 0.05 1 613 71 71 GLU HB2 H 2.07 0.05 2 614 71 71 GLU HB3 H 1.77 0.05 2 615 71 71 GLU HG2 H 2.32 0.05 2 616 71 71 GLU HG3 H 2.09 0.05 2 617 71 71 GLU CA C 58.01 0.5 1 618 71 71 GLU CB C 31.12 0.5 1 619 71 71 GLU CG C 37.24 0.5 1 620 71 71 GLU N N 128.05 0.4 1 621 72 72 GLN H H 9.16 0.05 1 622 72 72 GLN HA H 4.77 0.05 1 623 72 72 GLN HB2 H 2.25 0.05 2 624 72 72 GLN HB3 H 2.15 0.05 2 625 72 72 GLN HE21 H 8.11 0.05 2 626 72 72 GLN HE22 H 7.36 0.05 2 627 72 72 GLN HG2 H 2.48 0.05 2 628 72 72 GLN HG3 H 2.32 0.05 2 629 72 72 GLN CA C 55.51 0.5 1 630 72 72 GLN CB C 33.58 0.5 1 631 72 72 GLN CG C 34.66 0.5 1 632 72 72 GLN N N 122.77 0.4 1 633 72 72 GLN NE2 N 112.40 0.4 1 634 73 73 ARG H H 8.81 0.05 1 635 73 73 ARG HA H 5.24 0.05 1 636 73 73 ARG HB2 H 1.66 0.05 2 637 73 73 ARG HB3 H 1.59 0.05 2 638 73 73 ARG HD2 H 3.16 0.05 2 639 73 73 ARG HD3 H 3.16 0.05 2 640 73 73 ARG HG2 H 1.36 0.05 2 641 73 73 ARG HG3 H 1.36 0.05 2 642 73 73 ARG CA C 54.99 0.5 1 643 73 73 ARG CB C 32.96 0.5 1 644 73 73 ARG CD C 43.17 0.5 1 645 73 73 ARG CG C 29.50 0.5 1 646 73 73 ARG N N 125.42 0.4 1 647 74 74 GLU H H 8.35 0.05 1 648 74 74 GLU CA C 54.26 0.5 1 649 74 74 GLU CB C 29.88 0.5 1 650 74 74 GLU N N 120.94 0.4 1 651 75 75 ALA H H 8.62 0.05 1 652 75 75 ALA HA H 4.54 0.05 1 653 75 75 ALA HB H 1.38 0.05 1 654 75 75 ALA CA C 52.32 0.5 1 655 75 75 ALA CB C 19.88 0.5 1 656 75 75 ALA N N 125.07 0.4 1 657 76 76 VAL H H 7.15 0.05 1 658 76 76 VAL HA H 3.98 0.05 1 659 76 76 VAL HB H 1.48 0.05 1 660 76 76 VAL HG1 H 0.47 0.05 2 661 76 76 VAL HG2 H 0.34 0.05 2 662 76 76 VAL CA C 61.79 0.5 1 663 76 76 VAL CB C 33.20 0.5 1 664 76 76 VAL CG1 C 21.32 0.5 1 665 76 76 VAL CG2 C 19.34 0.5 1 666 76 76 VAL N N 115.44 0.4 1 667 77 77 PHE H H 8.51 0.05 1 668 77 77 PHE HA H 4.48 0.05 1 669 77 77 PHE HB2 H 3.25 0.05 2 670 77 77 PHE HB3 H 2.42 0.05 2 671 77 77 PHE HD1 H 6.97 0.05 3 672 77 77 PHE HD2 H 6.97 0.05 3 673 77 77 PHE HE1 H 7.15 0.05 3 674 77 77 PHE HE2 H 7.15 0.05 3 675 77 77 PHE CA C 57.94 0.5 1 676 77 77 PHE CB C 37.09 0.5 1 677 77 77 PHE N N 122.21 0.4 1 678 78 78 PRO HA H 4.73 0.05 1 679 78 78 PRO HB2 H 1.90 0.05 2 680 78 78 PRO HB3 H 1.90 0.05 2 681 78 78 PRO HD2 H 3.20 0.05 2 682 78 78 PRO HD3 H 2.60 0.05 2 683 78 78 PRO HG2 H 1.78 0.05 2 684 78 78 PRO HG3 H 0.85 0.05 2 685 78 78 PRO CA C 62.40 0.5 1 686 78 78 PRO CB C 30.30 0.5 1 687 78 78 PRO CD C 48.80 0.5 1 688 78 78 PRO CG C 27.15 0.5 1 689 79 79 PHE H H 6.28 0.05 1 690 79 79 PHE HA H 4.73 0.05 1 691 79 79 PHE HB2 H 2.99 0.05 2 692 79 79 PHE HB3 H 1.98 0.05 2 693 79 79 PHE HD1 H 6.45 0.05 3 694 79 79 PHE HD2 H 6.45 0.05 3 695 79 79 PHE HE1 H 6.83 0.05 3 696 79 79 PHE HE2 H 6.83 0.05 3 697 79 79 PHE CA C 57.06 0.5 1 698 79 79 PHE CB C 42.89 0.5 1 699 79 79 PHE CD1 C 131.51 0.5 3 700 79 79 PHE CD2 C 131.51 0.5 3 701 79 79 PHE CE1 C 128.37 0.5 3 702 79 79 PHE CE2 C 128.37 0.5 3 703 79 79 PHE N N 114.96 0.4 1 704 80 80 GLN H H 9.16 0.05 1 705 80 80 GLN HA H 5.21 0.05 1 706 80 80 GLN HB2 H 2.14 0.05 2 707 80 80 GLN HB3 H 1.97 0.05 2 708 80 80 GLN HE21 H 7.51 0.05 2 709 80 80 GLN HE22 H 6.83 0.05 2 710 80 80 GLN HG2 H 2.43 0.05 2 711 80 80 GLN HG3 H 2.43 0.05 2 712 80 80 GLN CA C 53.01 0.5 1 713 80 80 GLN CB C 31.34 0.5 1 714 80 80 GLN CG C 33.59 0.5 1 715 80 80 GLN N N 120.58 0.4 1 716 80 80 GLN NE2 N 112.27 0.4 1 717 81 81 PRO HA H 3.98 0.05 1 718 81 81 PRO HB2 H 2.22 0.05 2 719 81 81 PRO HB3 H 1.99 0.05 2 720 81 81 PRO HD2 H 4.04 0.05 2 721 81 81 PRO HD3 H 3.86 0.05 2 722 81 81 PRO HG2 H 2.23 0.05 2 723 81 81 PRO HG3 H 1.66 0.05 2 724 81 81 PRO CA C 63.74 0.5 1 725 81 81 PRO CB C 32.18 0.5 1 726 81 81 PRO CD C 51.54 0.5 1 727 81 81 PRO CG C 28.32 0.5 1 728 82 82 GLY H H 7.25 0.05 1 729 82 82 GLY HA2 H 4.10 0.05 2 730 82 82 GLY HA3 H 3.71 0.05 2 731 82 82 GLY CA C 46.45 0.5 1 732 82 82 GLY N N 112.60 0.4 1 733 83 83 SER H H 7.56 0.05 1 734 83 83 SER HA H 4.91 0.05 1 735 83 83 SER HB2 H 3.96 0.05 2 736 83 83 SER HB3 H 3.87 0.05 2 737 83 83 SER CA C 57.55 0.5 1 738 83 83 SER CB C 66.50 0.5 1 739 83 83 SER N N 113.13 0.4 1 740 84 84 VAL H H 8.47 0.05 1 741 84 84 VAL HA H 4.70 0.05 1 742 84 84 VAL HB H 1.96 0.05 1 743 84 84 VAL HG1 H 0.96 0.05 2 744 84 84 VAL HG2 H 0.84 0.05 2 745 84 84 VAL CA C 63.01 0.5 1 746 84 84 VAL CB C 31.13 0.5 1 747 84 84 VAL N N 122.28 0.4 1 748 85 85 ALA H H 9.19 0.05 1 749 85 85 ALA HA H 4.90 0.05 1 750 85 85 ALA HB H 1.63 0.05 1 751 85 85 ALA CA C 51.35 0.5 1 752 85 85 ALA CB C 23.79 0.5 1 753 85 85 ALA N N 128.34 0.4 1 754 86 86 GLU H H 7.98 0.05 1 755 86 86 GLU HA H 5.65 0.05 1 756 86 86 GLU HB2 H 2.01 0.05 2 757 86 86 GLU HB3 H 1.81 0.05 2 758 86 86 GLU HG2 H 1.98 0.05 2 759 86 86 GLU HG3 H 1.90 0.05 2 760 86 86 GLU CA C 54.88 0.5 1 761 86 86 GLU CB C 34.06 0.5 1 762 86 86 GLU CG C 38.12 0.5 1 763 86 86 GLU N N 121.85 0.4 1 764 87 87 VAL H H 8.90 0.05 1 765 87 87 VAL HA H 4.65 0.05 1 766 87 87 VAL HB H 1.63 0.05 1 767 87 87 VAL HG1 H 0.62 0.05 2 768 87 87 VAL HG2 H 0.87 0.05 2 769 87 87 VAL CA C 60.25 0.5 1 770 87 87 VAL CB C 35.46 0.5 1 771 87 87 VAL CG1 C 21.21 0.5 1 772 87 87 VAL CG2 C 20.22 0.5 1 773 87 87 VAL N N 123.00 0.4 1 774 88 88 CYS H H 8.23 0.05 1 775 88 88 CYS HA H 5.58 0.05 1 776 88 88 CYS HB2 H 2.77 0.05 2 777 88 88 CYS HB3 H 2.65 0.05 2 778 88 88 CYS CA C 56.56 0.5 1 779 88 88 CYS CB C 29.81 0.5 1 780 88 88 CYS N N 122.95 0.4 1 781 89 89 ILE H H 9.55 0.05 1 782 89 89 ILE HA H 4.96 0.05 1 783 89 89 ILE HB H 1.70 0.05 1 784 89 89 ILE HD1 H 0.52 0.05 1 785 89 89 ILE HG12 H 1.26 0.05 2 786 89 89 ILE HG13 H 0.85 0.05 2 787 89 89 ILE HG2 H 0.67 0.05 1 788 89 89 ILE CA C 60.53 0.5 1 789 89 89 ILE CB C 41.90 0.5 1 790 89 89 ILE CD1 C 14.59 0.5 1 791 89 89 ILE CG1 C 29.00 0.5 1 792 89 89 ILE CG2 C 18.87 0.5 1 793 89 89 ILE N N 127.66 0.4 1 794 90 90 THR H H 8.84 0.05 1 795 90 90 THR HA H 4.85 0.05 1 796 90 90 THR HB H 4.05 0.05 1 797 90 90 THR HG2 H 1.10 0.05 1 798 90 90 THR CA C 61.04 0.5 1 799 90 90 THR CB C 71.32 0.5 1 800 90 90 THR CG2 C 20.87 0.5 1 801 90 90 THR N N 120.94 0.4 1 802 91 91 PHE H H 9.09 0.05 1 803 91 91 PHE HA H 5.35 0.05 1 804 91 91 PHE HB2 H 3.06 0.05 2 805 91 91 PHE HB3 H 2.97 0.05 2 806 91 91 PHE HD1 H 6.87 0.05 3 807 91 91 PHE HD2 H 6.87 0.05 3 808 91 91 PHE HE1 H 7.02 0.05 3 809 91 91 PHE HE2 H 7.02 0.05 3 810 91 91 PHE CA C 56.55 0.5 1 811 91 91 PHE CB C 42.49 0.5 1 812 91 91 PHE N N 123.21 0.4 1 813 92 92 ASP H H 8.13 0.05 1 814 92 92 ASP HA H 4.15 0.05 1 815 92 92 ASP HB2 H 2.96 0.05 2 816 92 92 ASP CA C 52.89 0.5 1 817 92 92 ASP CB C 43.13 0.5 1 818 92 92 ASP N N 122.26 0.4 1 819 93 93 GLN H H 8.44 0.05 1 820 93 93 GLN HA H 3.93 0.05 1 821 93 93 GLN HB2 H 2.05 0.05 2 822 93 93 GLN HB3 H 2.00 0.05 2 823 93 93 GLN HE21 H 7.53 0.05 2 824 93 93 GLN HE22 H 6.80 0.05 2 825 93 93 GLN HG2 H 2.39 0.05 2 826 93 93 GLN HG3 H 2.32 0.05 2 827 93 93 GLN CA C 59.31 0.5 1 828 93 93 GLN CB C 28.84 0.5 1 829 93 93 GLN CG C 34.44 0.5 1 830 93 93 GLN N N 114.98 0.4 1 831 94 94 ALA H H 8.56 0.05 1 832 94 94 ALA HA H 4.60 0.05 1 833 94 94 ALA HB H 1.44 0.05 1 834 94 94 ALA CA C 53.76 0.5 1 835 94 94 ALA CB C 21.24 0.5 1 836 94 94 ALA N N 119.39 0.4 1 837 95 95 ASN H H 8.56 0.05 1 838 95 95 ASN HA H 5.21 0.05 1 839 95 95 ASN HB2 H 2.52 0.05 2 840 95 95 ASN HB3 H 2.34 0.05 2 841 95 95 ASN HD21 H 7.79 0.05 2 842 95 95 ASN HD22 H 6.80 0.05 2 843 95 95 ASN CA C 53.27 0.5 1 844 95 95 ASN CB C 44.15 0.5 1 845 95 95 ASN N N 116.78 0.4 1 846 95 95 ASN ND2 N 116.27 0.4 1 847 96 96 LEU H H 9.80 0.05 1 848 96 96 LEU HA H 5.08 0.05 1 849 96 96 LEU HB2 H 1.96 0.05 2 850 96 96 LEU HB3 H 1.58 0.05 2 851 96 96 LEU HD1 H 0.95 0.05 2 852 96 96 LEU HD2 H 1.11 0.05 2 853 96 96 LEU HG H 1.89 0.05 1 854 96 96 LEU CA C 56.75 0.5 1 855 96 96 LEU CB C 42.77 0.5 1 856 96 96 LEU CD1 C 27.51 0.5 1 857 96 96 LEU CD2 C 26.13 0.5 1 858 96 96 LEU CG C 30.50 0.5 1 859 96 96 LEU N N 122.22 0.4 1 860 97 97 THR H H 8.98 0.05 1 861 97 97 THR HA H 4.71 0.05 1 862 97 97 THR HB H 3.84 0.05 1 863 97 97 THR HG2 H 0.85 0.05 1 864 97 97 THR CA C 63.87 0.5 1 865 97 97 THR CB C 69.70 0.5 1 866 97 97 THR CG2 C 21.16 0.5 1 867 97 97 THR N N 119.08 0.4 1 868 98 98 VAL H H 8.74 0.05 1 869 98 98 VAL HA H 4.22 0.05 1 870 98 98 VAL HB H 0.56 0.05 1 871 98 98 VAL HG1 H 0.27 0.05 2 872 98 98 VAL HG2 H 0.32 0.05 2 873 98 98 VAL CA C 60.94 0.5 1 874 98 98 VAL CB C 31.89 0.5 1 875 98 98 VAL CG1 C 21.59 0.5 1 876 98 98 VAL CG2 C 20.45 0.5 1 877 98 98 VAL N N 128.99 0.4 1 878 99 99 LYS H H 9.02 0.05 1 879 99 99 LYS HA H 4.91 0.05 1 880 99 99 LYS HB2 H 1.77 0.05 2 881 99 99 LYS HB3 H 1.55 0.05 2 882 99 99 LYS HD2 H 1.23 0.05 2 883 99 99 LYS HD3 H 1.23 0.05 2 884 99 99 LYS HE2 H 2.88 0.05 2 885 99 99 LYS HE3 H 2.88 0.05 2 886 99 99 LYS HG2 H 1.36 0.05 2 887 99 99 LYS HG3 H 1.36 0.05 2 888 99 99 LYS CA C 55.24 0.5 1 889 99 99 LYS CB C 34.82 0.5 1 890 99 99 LYS CD C 27.36 0.5 1 891 99 99 LYS CE C 42.15 0.5 1 892 99 99 LYS CG C 25.11 0.5 1 893 99 99 LYS N N 126.68 0.4 1 894 100 100 LEU H H 9.07 0.05 1 895 100 100 LEU HA H 4.68 0.05 1 896 100 100 LEU CA C 53.00 0.5 1 897 100 100 LEU CB C 40.51 0.5 1 898 100 100 LEU N N 125.81 0.4 1 899 101 101 PRO HA H 4.49 0.05 1 900 101 101 PRO HB2 H 2.66 0.05 2 901 101 101 PRO HB3 H 1.89 0.05 2 902 101 101 PRO HD2 H 3.59 0.05 2 903 101 101 PRO HD3 H 3.56 0.05 2 904 101 101 PRO HG2 H 2.22 0.05 2 905 101 101 PRO HG3 H 1.80 0.05 2 906 101 101 PRO CA C 65.03 0.5 1 907 101 101 PRO CB C 32.57 0.5 1 908 101 101 PRO CD C 50.72 0.5 1 909 101 101 PRO CG C 28.12 0.5 1 910 102 102 ASP H H 8.15 0.05 1 911 102 102 ASP HA H 4.39 0.05 1 912 102 102 ASP HB2 H 2.95 0.05 2 913 102 102 ASP HB3 H 2.64 0.05 2 914 102 102 ASP CA C 54.68 0.5 1 915 102 102 ASP CB C 40.31 0.5 1 916 102 102 ASP N N 114.14 0.4 1 917 103 103 GLY H H 8.28 0.05 1 918 103 103 GLY HA2 H 4.24 0.05 2 919 103 103 GLY HA3 H 3.50 0.05 2 920 103 103 GLY CA C 45.50 0.5 1 921 103 103 GLY N N 107.71 0.4 1 922 104 104 TYR HA H 4.60 0.05 1 923 104 104 TYR HB2 H 2.77 0.05 2 924 104 104 TYR HB3 H 2.50 0.05 2 925 104 104 TYR HE1 H 6.51 0.05 3 926 104 104 TYR HE2 H 6.51 0.05 3 927 104 104 TYR CA C 55.98 0.5 1 928 104 104 TYR CB C 43.21 0.5 1 929 104 104 TYR CE1 C 117.79 0.5 3 930 104 104 TYR CE2 C 117.79 0.5 3 931 105 105 GLU H H 9.04 0.05 1 932 105 105 GLU HA H 5.60 0.05 1 933 105 105 GLU HB2 H 1.71 0.05 2 934 105 105 GLU HB3 H 1.71 0.05 2 935 105 105 GLU HG2 H 2.07 0.05 2 936 105 105 GLU HG3 H 1.87 0.05 2 937 105 105 GLU CA C 54.26 0.5 1 938 105 105 GLU CB C 34.05 0.5 1 939 105 105 GLU CG C 36.48 0.5 1 940 105 105 GLU N N 127.33 0.4 1 941 106 106 PHE H H 8.51 0.05 1 942 106 106 PHE HA H 5.00 0.05 1 943 106 106 PHE HB2 H 3.31 0.05 2 944 106 106 PHE HB3 H 3.10 0.05 2 945 106 106 PHE HD1 H 7.03 0.05 3 946 106 106 PHE HD2 H 7.03 0.05 3 947 106 106 PHE HE1 H 7.20 0.05 3 948 106 106 PHE HE2 H 7.20 0.05 3 949 106 106 PHE CA C 55.70 0.5 1 950 106 106 PHE CB C 42.51 0.5 1 951 106 106 PHE N N 117.86 0.4 1 952 107 107 LYS H H 8.64 0.05 1 953 107 107 LYS HA H 5.47 0.05 1 954 107 107 LYS HB2 H 1.73 0.05 2 955 107 107 LYS HB3 H 1.51 0.05 2 956 107 107 LYS HD2 H 1.46 0.05 2 957 107 107 LYS HD3 H 1.46 0.05 2 958 107 107 LYS HE2 H 2.86 0.05 2 959 107 107 LYS HE3 H 2.86 0.05 2 960 107 107 LYS HG2 H 1.40 0.05 2 961 107 107 LYS HG3 H 1.40 0.05 2 962 107 107 LYS CA C 54.46 0.5 1 963 107 107 LYS CB C 35.97 0.5 1 964 107 107 LYS CD C 29.47 0.5 1 965 107 107 LYS CE C 42.40 0.5 1 966 107 107 LYS CG C 25.43 0.5 1 967 107 107 LYS N N 118.84 0.4 1 968 108 108 PHE H H 9.15 0.05 1 969 108 108 PHE HA H 5.38 0.05 1 970 108 108 PHE HB2 H 3.07 0.05 2 971 108 108 PHE HB3 H 2.93 0.05 2 972 108 108 PHE HD1 H 7.35 0.05 3 973 108 108 PHE HD2 H 7.35 0.05 3 974 108 108 PHE HE1 H 7.47 0.05 3 975 108 108 PHE HE2 H 7.47 0.05 3 976 108 108 PHE CA C 54.76 0.5 1 977 108 108 PHE CB C 44.18 0.5 1 978 108 108 PHE N N 125.05 0.4 1 979 109 109 PRO HA H 4.78 0.05 1 980 109 109 PRO HB2 H 2.22 0.05 2 981 109 109 PRO HB3 H 1.64 0.05 2 982 109 109 PRO HD2 H 3.57 0.05 2 983 109 109 PRO HD3 H 2.69 0.05 2 984 109 109 PRO HG2 H 1.88 0.05 2 985 109 109 PRO HG3 H 1.61 0.05 2 986 109 109 PRO CA C 63.12 0.5 1 987 109 109 PRO CB C 32.16 0.5 1 988 109 109 PRO CD C 48.77 0.5 1 989 109 109 PRO CG C 27.79 0.5 1 990 110 110 ASN H H 8.15 0.05 1 991 110 110 ASN HA H 4.69 0.05 1 992 110 110 ASN HB2 H 3.31 0.05 2 993 110 110 ASN HB3 H 2.16 0.05 2 994 110 110 ASN HD21 H 7.87 0.05 2 995 110 110 ASN HD22 H 7.22 0.05 2 996 110 110 ASN CA C 51.51 0.5 1 997 110 110 ASN CB C 35.51 0.5 1 998 110 110 ASN N N 118.74 0.4 1 999 110 110 ASN ND2 N 109.24 0.4 1 1000 111 111 ARG H H 8.54 0.05 1 1001 111 111 ARG HA H 4.11 0.05 1 1002 111 111 ARG CA C 59.26 0.5 1 1003 111 111 ARG CB C 29.89 0.5 1 1004 111 111 ARG N N 124.01 0.4 1 1005 112 112 LEU H H 8.52 0.05 1 1006 112 112 LEU HA H 4.38 0.05 1 1007 112 112 LEU HB2 H 1.87 0.05 2 1008 112 112 LEU HB3 H 1.51 0.05 2 1009 112 112 LEU HD2 H 0.87 0.05 2 1010 112 112 LEU CA C 55.56 0.5 1 1011 112 112 LEU CB C 43.00 0.5 1 1012 112 112 LEU CD2 C 24.37 0.5 1 1013 112 112 LEU N N 118.26 0.4 1 1014 113 113 ASN H H 7.92 0.05 1 1015 113 113 ASN HA H 4.37 0.05 1 1016 113 113 ASN HB2 H 2.96 0.05 2 1017 113 113 ASN HB3 H 2.74 0.05 2 1018 113 113 ASN HD21 H 7.49 0.05 2 1019 113 113 ASN HD22 H 6.72 0.05 2 1020 113 113 ASN CA C 54.24 0.5 1 1021 113 113 ASN CB C 37.65 0.5 1 1022 113 113 ASN N N 116.11 0.4 1 1023 113 113 ASN ND2 N 112.01 0.4 1 1024 114 114 LEU H H 7.71 0.05 1 1025 114 114 LEU HA H 4.25 0.05 1 1026 114 114 LEU HB2 H 1.66 0.05 2 1027 114 114 LEU HB3 H 1.54 0.05 2 1028 114 114 LEU CA C 56.13 0.5 1 1029 114 114 LEU CB C 42.18 0.5 1 1030 114 114 LEU N N 116.05 0.4 1 1031 115 115 GLU H H 9.03 0.05 1 1032 115 115 GLU HA H 4.37 0.05 1 1033 115 115 GLU HB2 H 2.21 0.05 2 1034 115 115 GLU HB3 H 2.00 0.05 2 1035 115 115 GLU HG2 H 2.34 0.05 2 1036 115 115 GLU HG3 H 2.28 0.05 2 1037 115 115 GLU CA C 56.76 0.5 1 1038 115 115 GLU CB C 30.92 0.5 1 1039 115 115 GLU CG C 36.60 0.5 1 1040 115 115 GLU N N 120.10 0.4 1 1041 116 116 ALA H H 7.41 0.05 1 1042 116 116 ALA HA H 5.04 0.05 1 1043 116 116 ALA HB H 1.21 0.05 1 1044 116 116 ALA CA C 51.52 0.5 1 1045 116 116 ALA CB C 22.10 0.5 1 1046 116 116 ALA N N 118.92 0.4 1 1047 117 117 ILE H H 8.80 0.05 1 1048 117 117 ILE HA H 3.85 0.05 1 1049 117 117 ILE HB H 1.58 0.05 1 1050 117 117 ILE HD1 H 0.15 0.05 1 1051 117 117 ILE HG12 H 0.61 0.05 2 1052 117 117 ILE HG13 H 0.32 0.05 2 1053 117 117 ILE HG2 H 0.92 0.05 1 1054 117 117 ILE CA C 61.85 0.5 1 1055 117 117 ILE CB C 39.47 0.5 1 1056 117 117 ILE CD1 C 13.68 0.5 1 1057 117 117 ILE CG1 C 28.11 0.5 1 1058 117 117 ILE CG2 C 18.66 0.5 1 1059 117 117 ILE N N 120.73 0.4 1 1060 118 118 ASN H H 7.78 0.05 1 1061 118 118 ASN HA H 5.28 0.05 1 1062 118 118 ASN HB2 H 3.32 0.05 2 1063 118 118 ASN HB3 H 2.79 0.05 2 1064 118 118 ASN HD21 H 7.92 0.05 2 1065 118 118 ASN HD22 H 7.21 0.05 2 1066 118 118 ASN CA C 54.11 0.5 1 1067 118 118 ASN CB C 43.51 0.5 1 1068 118 118 ASN N N 123.99 0.4 1 1069 118 118 ASN ND2 N 113.59 0.4 1 1070 119 119 TYR H H 8.28 0.05 1 1071 119 119 TYR HA H 5.35 0.05 1 1072 119 119 TYR HB2 H 2.83 0.05 2 1073 119 119 TYR HB3 H 2.18 0.05 2 1074 119 119 TYR HE1 H 6.82 0.05 3 1075 119 119 TYR HE2 H 6.82 0.05 3 1076 119 119 TYR CA C 57.17 0.5 1 1077 119 119 TYR CB C 42.43 0.5 1 1078 119 119 TYR CE1 C 118.55 0.5 3 1079 119 119 TYR CE2 C 118.55 0.5 3 1080 119 119 TYR N N 123.17 0.4 1 1081 120 120 MET H H 8.59 0.05 1 1082 120 120 MET HA H 5.36 0.05 1 1083 120 120 MET HB2 H 1.77 0.05 2 1084 120 120 MET HB3 H 1.76 0.05 2 1085 120 120 MET HG2 H 2.33 0.05 2 1086 120 120 MET HG3 H 2.16 0.05 2 1087 120 120 MET CA C 53.79 0.5 1 1088 120 120 MET CB C 37.78 0.5 1 1089 120 120 MET CG C 32.27 0.5 1 1090 120 120 MET N N 126.99 0.4 1 1091 121 121 ALA H H 8.94 0.05 1 1092 121 121 ALA HA H 5.34 0.05 1 1093 121 121 ALA HB H 1.44 0.05 1 1094 121 121 ALA CA C 51.17 0.5 1 1095 121 121 ALA CB C 24.35 0.5 1 1096 121 121 ALA N N 125.30 0.4 1 1097 122 122 ALA H H 8.69 0.05 1 1098 122 122 ALA HA H 5.67 0.05 1 1099 122 122 ALA HB H 1.56 0.05 1 1100 122 122 ALA CA C 50.04 0.5 1 1101 122 122 ALA CB C 23.25 0.5 1 1102 122 122 ALA N N 124.57 0.4 1 1103 123 123 ASP H H 9.01 0.05 1 1104 123 123 ASP HA H 5.21 0.05 1 1105 123 123 ASP HB2 H 2.66 0.05 2 1106 123 123 ASP HB3 H 2.60 0.05 2 1107 123 123 ASP CA C 52.81 0.5 1 1108 123 123 ASP CB C 45.74 0.5 1 1109 123 123 ASP N N 119.26 0.4 1 1110 124 124 GLY H H 8.58 0.05 1 1111 124 124 GLY HA2 H 4.54 0.05 2 1112 124 124 GLY HA3 H 4.03 0.05 2 1113 124 124 GLY CA C 46.10 0.5 1 1114 124 124 GLY N N 108.30 0.4 1 1115 125 125 ASP H H 8.77 0.05 1 1116 125 125 ASP HA H 4.82 0.05 1 1117 125 125 ASP HB2 H 2.90 0.05 2 1118 125 125 ASP HB3 H 2.62 0.05 2 1119 125 125 ASP CA C 55.77 0.5 1 1120 125 125 ASP CB C 41.13 0.5 1 1121 125 125 ASP N N 123.79 0.4 1 1122 126 126 PHE H H 8.12 0.05 1 1123 126 126 PHE HA H 4.99 0.05 1 1124 126 126 PHE HB2 H 2.36 0.05 2 1125 126 126 PHE HB3 H 1.92 0.05 2 1126 126 126 PHE HD1 H 6.35 0.05 3 1127 126 126 PHE HD2 H 6.35 0.05 3 1128 126 126 PHE HE1 H 6.86 0.05 3 1129 126 126 PHE HE2 H 6.86 0.05 3 1130 126 126 PHE HZ H 6.66 0.05 1 1131 126 126 PHE CA C 56.05 0.5 1 1132 126 126 PHE CB C 43.60 0.5 1 1133 126 126 PHE CD1 C 131.81 0.5 3 1134 126 126 PHE CD2 C 131.81 0.5 3 1135 126 126 PHE N N 123.14 0.4 1 1136 127 127 LYS H H 8.15 0.05 1 1137 127 127 LYS HA H 4.46 0.05 1 1138 127 127 LYS HB2 H 1.64 0.05 2 1139 127 127 LYS HB3 H 1.64 0.05 2 1140 127 127 LYS HD2 H 1.61 0.05 2 1141 127 127 LYS HD3 H 1.61 0.05 2 1142 127 127 LYS HE2 H 2.92 0.05 2 1143 127 127 LYS HE3 H 2.92 0.05 2 1144 127 127 LYS HG2 H 1.32 0.05 2 1145 127 127 LYS HG3 H 1.11 0.05 2 1146 127 127 LYS CA C 54.88 0.5 1 1147 127 127 LYS CB C 34.68 0.5 1 1148 127 127 LYS CD C 29.68 0.5 1 1149 127 127 LYS CE C 42.49 0.5 1 1150 127 127 LYS CG C 24.99 0.5 1 1151 127 127 LYS N N 128.25 0.4 1 1152 128 128 ILE H H 8.54 0.05 1 1153 128 128 ILE HA H 3.34 0.05 1 1154 128 128 ILE HB H 1.74 0.05 1 1155 128 128 ILE HD1 H 0.70 0.05 1 1156 128 128 ILE HG12 H 1.43 0.05 2 1157 128 128 ILE HG13 H 1.09 0.05 2 1158 128 128 ILE HG2 H 0.78 0.05 1 1159 128 128 ILE CA C 63.15 0.5 1 1160 128 128 ILE CB C 37.29 0.5 1 1161 128 128 ILE CD1 C 12.67 0.5 1 1162 128 128 ILE CG1 C 28.93 0.5 1 1163 128 128 ILE CG2 C 18.05 0.5 1 1164 128 128 ILE N N 127.36 0.4 1 1165 129 129 LYS H H 9.25 0.05 1 1166 129 129 LYS CA C 55.51 0.5 1 1167 129 129 LYS CB C 32.33 0.5 1 1168 129 129 LYS N N 124.62 0.4 1 1169 130 130 CYS H H 8.24 0.05 1 1170 130 130 CYS HA H 5.23 0.05 1 1171 130 130 CYS HB2 H 3.00 0.05 2 1172 130 130 CYS HB3 H 2.59 0.05 2 1173 130 130 CYS CA C 58.63 0.5 1 1174 130 130 CYS CB C 29.68 0.5 1 1175 130 130 CYS N N 119.34 0.4 1 1176 131 131 VAL H H 8.98 0.05 1 1177 131 131 VAL HA H 4.72 0.05 1 1178 131 131 VAL HB H 1.78 0.05 1 1179 131 131 VAL HG1 H 0.61 0.05 2 1180 131 131 VAL HG2 H 0.84 0.05 2 1181 131 131 VAL CA C 61.32 0.5 1 1182 131 131 VAL CB C 34.55 0.5 1 1183 131 131 VAL CG1 C 21.66 0.5 1 1184 131 131 VAL CG2 C 21.30 0.5 1 1185 131 131 VAL N N 127.50 0.4 1 1186 132 132 ALA H H 9.06 0.05 1 1187 132 132 ALA HA H 4.98 0.05 1 1188 132 132 ALA HB H 1.37 0.05 1 1189 132 132 ALA CA C 50.37 0.5 1 1190 132 132 ALA CB C 21.93 0.5 1 1191 132 132 ALA N N 128.49 0.4 1 1192 133 133 PHE H H 8.34 0.05 1 1193 133 133 PHE HA H 5.18 0.05 1 1194 133 133 PHE HB2 H 3.31 0.05 2 1195 133 133 PHE HB3 H 2.95 0.05 2 1196 133 133 PHE HD1 H 7.00 0.05 3 1197 133 133 PHE HD2 H 7.00 0.05 3 1198 133 133 PHE HE1 H 7.17 0.05 3 1199 133 133 PHE HE2 H 7.17 0.05 3 1200 133 133 PHE HZ H 7.06 0.05 1 1201 133 133 PHE CA C 55.96 0.5 1 1202 133 133 PHE CB C 40.10 0.5 1 1203 133 133 PHE N N 120.31 0.4 1 1204 134 134 ASP H H 8.53 0.05 1 1205 134 134 ASP HA H 4.55 0.05 1 1206 134 134 ASP HB2 H 2.77 0.05 2 1207 134 134 ASP HB3 H 2.50 0.05 2 1208 134 134 ASP CA C 55.85 0.5 1 1209 134 134 ASP CB C 43.01 0.5 1 1210 134 134 ASP N N 128.06 0.4 1 stop_ save_