data_27 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Proton Nuclear Magnetic Resonance Study of Hirudin: Resonance Assignment and Secondary Structure ; _BMRB_accession_number 27 _BMRB_flat_file_name bmr27.str _Entry_type update _Submission_date 1995-07-31 _Accession_date 1996-04-12 _Entry_origination BMRB _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 Sukumaran Dinesh K. . 2 Clore G. Marius . 3 Preuss Axel . . 4 Zarbock Jutta . . 5 Gronenborn Angela M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 349 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-09 update BMRB 'Complete natural source information' 2005-01-21 update BMRB 'Corrected the sequence information and added sample content data' 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1996-04-12 revision BMRB 'Error corrected in abrreviations given to non-polymers' 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Sukumaran, Dinesh K., Clore, G. Marius, Preuss, Axel, Zarbock, Jutta, Gronenborn, Angela M., "Proton Nuclear Magnetic Resonance Study of Hirudin: Resonance Assignment and Secondary Structure," Biochemistry 26 (2), 333-338 (1987). ; _Citation_title ; Proton Nuclear Magnetic Resonance Study of Hirudin: Resonance Assignment and Secondary Structure ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sukumaran Dinesh K. . 2 Clore G. Marius . 3 Preuss Axel . . 4 Zarbock Jutta . . 5 Gronenborn Angela M. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 26 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 333 _Page_last 338 _Year 1987 _Details . save_ ################################## # Molecular system description # ################################## save_system_hirudin _Saveframe_category molecular_system _Mol_system_name hirudin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label hirudin $hirudin stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_hirudin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common hirudin _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 65 _Mol_residue_sequence ; VVYTDCTESGQNLCLCEGSN VCGQGNKCILGSDGEKNQCV TGEGTPKPQSHNDGDFEEIP EEXLQ ; loop_ _Residue_seq_code _Residue_label 1 VAL 2 VAL 3 TYR 4 THR 5 ASP 6 CYS 7 THR 8 GLU 9 SER 10 GLY 11 GLN 12 ASN 13 LEU 14 CYS 15 LEU 16 CYS 17 GLU 18 GLY 19 SER 20 ASN 21 VAL 22 CYS 23 GLY 24 GLN 25 GLY 26 ASN 27 LYS 28 CYS 29 ILE 30 LEU 31 GLY 32 SER 33 ASP 34 GLY 35 GLU 36 LYS 37 ASN 38 GLN 39 CYS 40 VAL 41 THR 42 GLY 43 GLU 44 GLY 45 THR 46 PRO 47 LYS 48 PRO 49 GLN 50 SER 51 HIS 52 ASN 53 ASP 54 GLY 55 ASP 56 PHE 57 GLU 58 GLU 59 ILE 60 PRO 61 GLU 62 GLU 63 TYS 64 LEU 65 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-30 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 1127 desulfatohirudin 100.00 65 98.46 98.46 1.87e-36 BMRB 1128 desulfatohirudin 100.00 65 98.46 98.46 1.87e-36 BMRB 1129 desulfatohirudin 100.00 65 98.46 98.46 1.87e-36 PDB 1HIC "The Nmr Solution Structure Of Hirudin(1-51) And Comparison With Corresponding Three-Dimensional Structures Determined Using The" 76.92 51 100.00 100.00 6.42e-26 PDB 1HRT "The Structure Of A Complex Of Bovine Alpha-Thrombin And Recombinant Hirudin At 2.8 Angstroms Resolution" 100.00 65 98.46 98.46 1.87e-36 PDB 2HIR "Solution Structure Of Recombinant Hirudin And The Lys-47 (Right Arrow) Glu Mutant. A Nuclear Magnetic Resonance And Hybrid Dist" 100.00 65 98.46 98.46 1.87e-36 PDB 2PW8 "Crystal Structure Of Sulfo-Hirudin Complexed To Thrombin" 100.00 65 96.92 98.46 2.20e-35 PDB 4HIR "Solution Structure Of Recombinant Hirudin And The Lys-47 (Right Arrow) Glu Mutant. A Nuclear Magnetic Resonance And Hybrid Dist" 100.00 65 96.92 98.46 9.05e-36 PDB 4MLF "Crystal Structure For The Complex Of Thrombin Mutant D102n And Hirudin" 100.00 65 98.46 98.46 1.87e-36 PDB 5HIR "Solution Structure Of Recombinant Hirudin And The Lys-47 (Right Arrow) Glu Mutant. A Nuclear Magnetic Resonance And Hybrid Dist" 100.00 65 98.46 98.46 1.87e-36 PDB 6HIR "Solution Structure Of Recombinant Hirudin And The Lys-47 (Right Arrow) Glu Mutant. A Nuclear Magnetic Resonance And Hybrid Dist" 100.00 65 96.92 98.46 9.05e-36 GB AAA72556 "hirudin precursor, partial [synthetic construct]" 100.00 68 98.46 98.46 1.35e-36 GB AAA72772 "hirudin [synthetic construct]" 100.00 66 98.46 98.46 1.76e-36 GB AAA73216 "CTAP-III(Leu21)--hirudin fusion protein [unidentified cloning vector]" 100.00 162 98.46 98.46 6.53e-37 GB AAF85971 "hirudin [synthetic construct]" 100.00 65 98.46 98.46 1.87e-36 GB AAG33034 "PR-S/hirudin fusion protein [synthetic construct]" 100.00 90 98.46 98.46 4.73e-37 PRF 1002207A hirudin 100.00 65 98.46 98.46 1.87e-36 SP P01050 "RecName: Full=Hirudin variant-1; AltName: Full=Hirudin-1; AltName: Full=Hirudin-I; AltName: Full=Lepirudin" 100.00 65 98.46 98.46 1.87e-36 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_TYS _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common O-SULFO-L-TYROSINE _BMRB_code TYS _PDB_code TYS _Standard_residue_derivative . _Molecular_mass 261.252 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD1 CD1 C . 0 . ? CD2 CD2 C . 0 . ? CE1 CE1 C . 0 . ? CE2 CE2 C . 0 . ? CZ CZ C . 0 . ? OH OH O . 0 . ? S S S . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? O3 O3 O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HN2 HN2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HD1 HD1 H . 0 . ? HD2 HD2 H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 H . 0 . ? HO3 HO3 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N HN2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB CG CD1 ? ? SING CG CD2 ? ? SING CD1 CE1 ? ? SING CD1 HD1 ? ? DOUB CD2 CE2 ? ? SING CD2 HD2 ? ? DOUB CE1 CZ ? ? SING CE1 HE1 ? ? SING CE2 CZ ? ? SING CE2 HE2 ? ? SING CZ OH ? ? SING OH S ? ? DOUB S O1 ? ? DOUB S O2 ? ? SING S O3 ? ? SING O3 HO3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Tissue $hirudin leech 6421 Eukaryota Metazoa Hirudo medicinalis generic 'whole organism' 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 $hirudin 'not available' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $hirudin 8 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer unknown _Model unknown _Field_strength 0 _Details 'spectrometer information not available' save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_one save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3 . na temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H . . ppm 0 . . . . . $entry_citation $entry_citation stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_assignment_data_set_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_condition_set_one _Chem_shift_reference_set_label $chem_shift_reference_par_set_one _Mol_system_component_name hirudin _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 VAL HA H 3.61 . 1 2 . 1 VAL HB H 1.87 . 1 3 . 1 VAL HG1 H .56 . 2 4 . 1 VAL HG2 H .7 . 2 5 . 2 VAL H H 8.25 . 1 6 . 2 VAL HA H 4.03 . 1 7 . 2 VAL HB H 1.82 . 1 8 . 2 VAL HG1 H .74 . 2 9 . 2 VAL HG2 H .79 . 2 10 . 3 TYR H H 8.32 . 1 11 . 3 TYR HA H 4.9 . 1 12 . 3 TYR HB2 H 2.58 . 2 13 . 3 TYR HB3 H 2.73 . 2 14 . 3 TYR HD1 H 6.97 . 1 15 . 3 TYR HD2 H 6.97 . 1 16 . 3 TYR HE1 H 6.59 . 1 17 . 3 TYR HE2 H 6.59 . 1 18 . 4 THR H H 8.91 . 1 19 . 4 THR HA H 4.63 . 1 20 . 4 THR HB H 4.39 . 1 21 . 4 THR HG2 H 1.34 . 1 22 . 5 ASP H H 8.45 . 1 23 . 5 ASP HA H 4.68 . 1 24 . 5 ASP HB2 H 2.88 . 1 25 . 5 ASP HB3 H 2.88 . 1 26 . 6 CYS H H 8.9 . 1 27 . 6 CYS HA H 4.59 . 1 28 . 6 CYS HB2 H 2.6 . 2 29 . 6 CYS HB3 H 3.09 . 2 30 . 7 THR H H 9.43 . 1 31 . 7 THR HA H 4.39 . 1 32 . 7 THR HB H 4.39 . 1 33 . 7 THR HG2 H 1.18 . 1 34 . 8 GLU H H 7.34 . 1 35 . 8 GLU HA H 4.6 . 1 36 . 8 GLU HB2 H 1.71 . 2 37 . 8 GLU HB3 H 2.01 . 2 38 . 8 GLU HG2 H 2.4 . 2 39 . 8 GLU HG3 H 2.49 . 2 40 . 9 SER H H 8.37 . 1 41 . 9 SER HA H 4.82 . 1 42 . 9 SER HB2 H 3.88 . 2 43 . 9 SER HB3 H 3.98 . 2 44 . 10 GLY H H 9.62 . 1 45 . 10 GLY HA2 H 3.25 . 2 46 . 10 GLY HA3 H 4.54 . 2 47 . 11 GLN H H 7.36 . 1 48 . 11 GLN HA H 5.12 . 1 49 . 11 GLN HB2 H 2.18 . 2 50 . 11 GLN HB3 H 2.22 . 2 51 . 11 GLN HG2 H 2.55 . 2 52 . 11 GLN HG3 H 2.58 . 2 53 . 11 GLN HE21 H 6.71 . 2 54 . 11 GLN HE22 H 7.72 . 2 55 . 12 ASN H H 8.1 . 1 56 . 12 ASN HA H 4.51 . 1 57 . 12 ASN HB2 H 2.98 . 2 58 . 12 ASN HB3 H 3.08 . 2 59 . 13 LEU H H 9.13 . 1 60 . 13 LEU HA H 3.26 . 1 61 . 13 LEU HB2 H 2.06 . 1 62 . 13 LEU HB3 H 2.06 . 1 63 . 13 LEU HG H 1.56 . 1 64 . 13 LEU HD1 H .85 . 2 65 . 13 LEU HD2 H .74 . 2 66 . 14 CYS H H 7.23 . 1 67 . 14 CYS HA H 4.95 . 1 68 . 14 CYS HB2 H 3.06 . 2 69 . 14 CYS HB3 H 3.1 . 2 70 . 15 LEU H H 8.98 . 1 71 . 15 LEU HA H 4.23 . 1 72 . 15 LEU HB2 H 1.13 . 2 73 . 15 LEU HB3 H 1.33 . 2 74 . 15 LEU HG H .74 . 1 75 . 15 LEU HD1 H .41 . 2 76 . 15 LEU HD2 H .13 . 2 77 . 16 CYS H H 7.51 . 1 78 . 16 CYS HA H 4.69 . 1 79 . 16 CYS HB2 H 2.79 . 2 80 . 16 CYS HB3 H 3.77 . 2 81 . 17 GLU H H 8.51 . 1 82 . 17 GLU HA H 4.5 . 1 83 . 17 GLU HB2 H 1.86 . 2 84 . 17 GLU HB3 H 2.08 . 2 85 . 17 GLU HG2 H 2.38 . 2 86 . 17 GLU HG3 H 2.15 . 2 87 . 18 GLY H H 8.53 . 1 88 . 18 GLY HA2 H 3.63 . 2 89 . 18 GLY HA3 H 3.87 . 2 90 . 19 SER H H 8.65 . 1 91 . 19 SER HA H 4.36 . 1 92 . 19 SER HB2 H 3.85 . 2 93 . 19 SER HB3 H 3.95 . 2 94 . 20 ASN H H 7.87 . 1 95 . 20 ASN HA H 4.78 . 1 96 . 20 ASN HB2 H 2.51 . 2 97 . 20 ASN HB3 H 2.98 . 2 98 . 20 ASN HD21 H 6.98 . 2 99 . 20 ASN HD22 H 7.39 . 2 100 . 21 VAL H H 8.98 . 1 101 . 21 VAL HA H 3.37 . 1 102 . 21 VAL HB H 1.63 . 1 103 . 21 VAL HG1 H .25 . 2 104 . 21 VAL HG2 H .28 . 2 105 . 22 CYS H H 8.34 . 1 106 . 22 CYS HA H 5.1 . 1 107 . 22 CYS HB2 H 2.87 . 2 108 . 22 CYS HB3 H 3.1 . 2 109 . 23 GLY H H 9.13 . 1 110 . 23 GLY HA2 H 3.8 . 2 111 . 23 GLY HA3 H 3.99 . 2 112 . 24 GLN H H 8.45 . 1 113 . 24 GLN HA H 4.01 . 1 114 . 24 GLN HB2 H 1.98 . 1 115 . 24 GLN HB3 H 1.98 . 1 116 . 24 GLN HG2 H 2.4 . 1 117 . 24 GLN HG3 H 2.4 . 1 118 . 25 GLY H H 8.65 . 1 119 . 25 GLY HA2 H 3.59 . 2 120 . 25 GLY HA3 H 4.19 . 2 121 . 26 ASN H H 7.95 . 1 122 . 26 ASN HA H 5.46 . 1 123 . 26 ASN HB2 H 2.6 . 2 124 . 26 ASN HB3 H 2.7 . 2 125 . 27 LYS H H 9.2 . 1 126 . 27 LYS HA H 4.4 . 1 127 . 27 LYS HB2 H 1.19 . 1 128 . 27 LYS HB3 H 1.19 . 1 129 . 27 LYS HG2 H .94 . 1 130 . 27 LYS HG3 H .94 . 1 131 . 27 LYS HD2 H 1.29 . 2 132 . 27 LYS HD3 H 1.38 . 2 133 . 27 LYS HE2 H 2.62 . 2 134 . 27 LYS HE3 H 2.76 . 2 135 . 27 LYS HZ H 7.58 . 1 136 . 28 CYS H H 9 . 1 137 . 28 CYS HA H 5.34 . 1 138 . 28 CYS HB2 H 2.79 . 2 139 . 28 CYS HB3 H 2.91 . 2 140 . 29 ILE H H 9.78 . 1 141 . 29 ILE HA H 4.25 . 1 142 . 29 ILE HB H 2.01 . 1 143 . 29 ILE HG12 H 1.33 . 2 144 . 29 ILE HG13 H 1.45 . 2 145 . 29 ILE HG2 H .8 . 1 146 . 29 ILE HD1 H .67 . 1 147 . 30 LEU H H 8.37 . 1 148 . 30 LEU HA H 4.13 . 1 149 . 30 LEU HB2 H 1.5 . 1 150 . 30 LEU HB3 H 1.5 . 1 151 . 30 LEU HG H 1.38 . 1 152 . 30 LEU HD1 H .53 . 1 153 . 30 LEU HD2 H .53 . 1 154 . 31 GLY H H 8.93 . 1 155 . 31 GLY HA2 H 3.48 . 2 156 . 31 GLY HA3 H 3.98 . 2 157 . 32 SER H H 8.09 . 1 158 . 32 SER HA H 4.62 . 1 159 . 32 SER HB2 H 3.75 . 1 160 . 32 SER HB3 H 3.75 . 1 161 . 33 ASP H H 9.03 . 1 162 . 33 ASP HA H 4.37 . 1 163 . 33 ASP HB2 H 2.73 . 2 164 . 33 ASP HB3 H 2.94 . 2 165 . 34 GLY H H 8.56 . 1 166 . 34 GLY HA2 H 3.58 . 2 167 . 34 GLY HA3 H 4.17 . 2 168 . 35 GLU H H 7.58 . 1 169 . 35 GLU HA H 4.36 . 1 170 . 35 GLU HB2 H 2.08 . 2 171 . 35 GLU HB3 H 2.16 . 2 172 . 35 GLU HG2 H 2.58 . 2 173 . 35 GLU HG3 H 2.5 . 2 174 . 36 LYS H H 8.26 . 1 175 . 36 LYS HA H 4.24 . 1 176 . 36 LYS HB2 H 1.65 . 2 177 . 36 LYS HB3 H 1.69 . 2 178 . 36 LYS HG2 H 1.44 . 1 179 . 36 LYS HG3 H 1.44 . 1 180 . 36 LYS HD2 H 1.59 . 2 181 . 36 LYS HD3 H 1.68 . 2 182 . 36 LYS HE2 H 2.95 . 2 183 . 36 LYS HE3 H 3.15 . 2 184 . 36 LYS HZ H 7.55 . 1 185 . 37 ASN H H 8.46 . 1 186 . 37 ASN HA H 4.75 . 1 187 . 37 ASN HB2 H 2.62 . 1 188 . 37 ASN HB3 H 2.62 . 1 189 . 37 ASN HD21 H 7.04 . 2 190 . 37 ASN HD22 H 7.8 . 2 191 . 38 GLN H H 8.41 . 1 192 . 38 GLN HA H 4.61 . 1 193 . 38 GLN HB2 H 1.71 . 2 194 . 38 GLN HB3 H 1.89 . 2 195 . 38 GLN HG2 H 2.14 . 2 196 . 38 GLN HG3 H 2.25 . 2 197 . 39 CYS H H 8.99 . 1 198 . 39 CYS HA H 5.42 . 1 199 . 39 CYS HB2 H 3.06 . 2 200 . 39 CYS HB3 H 2.74 . 2 201 . 40 VAL H H 9.22 . 1 202 . 40 VAL HA H 4.83 . 1 203 . 40 VAL HB H 2.28 . 1 204 . 40 VAL HG1 H .78 . 2 205 . 40 VAL HG2 H .83 . 2 206 . 41 THR H H 8.22 . 1 207 . 41 THR HA H 4.42 . 1 208 . 41 THR HB H 4.03 . 1 209 . 41 THR HG2 H 1.22 . 1 210 . 42 GLY H H 8.19 . 1 211 . 42 GLY HA2 H 3.64 . 2 212 . 42 GLY HA3 H 4.06 . 2 213 . 43 GLU H H 8.06 . 1 214 . 43 GLU HA H 4.18 . 1 215 . 43 GLU HB2 H 1.94 . 1 216 . 43 GLU HB3 H 1.94 . 1 217 . 43 GLU HG2 H 2.46 . 2 218 . 43 GLU HG3 H 2.54 . 2 219 . 44 GLY H H 7.72 . 1 220 . 44 GLY HA2 H 3.52 . 2 221 . 44 GLY HA3 H 4.45 . 2 222 . 45 THR H H 8.05 . 1 223 . 45 THR HA H 4.76 . 1 224 . 45 THR HB H 3.94 . 1 225 . 45 THR HG2 H 1.15 . 1 226 . 46 PRO HA H 4.58 . 1 227 . 46 PRO HB2 H 1.84 . 2 228 . 46 PRO HB3 H 2.18 . 2 229 . 46 PRO HG2 H 1.99 . 2 230 . 46 PRO HG3 H 2.03 . 2 231 . 46 PRO HD2 H 3.7 . 2 232 . 46 PRO HD3 H 3.88 . 2 233 . 47 LYS H H 8.35 . 1 234 . 47 LYS HA H 4.4 . 1 235 . 47 LYS HB2 H 1.64 . 2 236 . 47 LYS HB3 H 1.68 . 2 237 . 47 LYS HG2 H 1.44 . 1 238 . 47 LYS HG3 H 1.44 . 1 239 . 47 LYS HD2 H 1.59 . 2 240 . 47 LYS HD3 H 1.68 . 2 241 . 47 LYS HE2 H 2.95 . 2 242 . 47 LYS HE3 H 3.05 . 2 243 . 47 LYS HZ H 7.46 . 1 244 . 48 PRO HA H 4.41 . 1 245 . 48 PRO HB2 H 1.83 . 2 246 . 48 PRO HB3 H 2.27 . 2 247 . 48 PRO HG2 H 1.95 . 2 248 . 48 PRO HG3 H 1.99 . 2 249 . 48 PRO HD2 H 3.57 . 2 250 . 48 PRO HD3 H 3.68 . 2 251 . 49 GLN H H 8.5 . 1 252 . 49 GLN HA H 4.32 . 1 253 . 49 GLN HB2 H 2.05 . 2 254 . 49 GLN HB3 H 1.91 . 2 255 . 49 GLN HG2 H 2.37 . 1 256 . 49 GLN HG3 H 2.37 . 1 257 . 50 SER H H 8.28 . 1 258 . 50 SER HA H 4.39 . 1 259 . 50 SER HB2 H 3.79 . 1 260 . 50 SER HB3 H 3.79 . 1 261 . 51 HIS H H 8.58 . 1 262 . 51 HIS HA H 4.68 . 1 263 . 51 HIS HB2 H 3.1 . 2 264 . 51 HIS HB3 H 3.23 . 2 265 . 51 HIS HD2 H 7.23 . 1 266 . 51 HIS HE1 H 8.56 . 1 267 . 52 ASN H H 8.44 . 1 268 . 52 ASN HA H 4.64 . 1 269 . 52 ASN HB2 H 2.67 . 2 270 . 52 ASN HB3 H 2.79 . 2 271 . 53 ASP H H 8.77 . 1 272 . 53 ASP HA H 4.65 . 1 273 . 53 ASP HB2 H 2.76 . 2 274 . 53 ASP HB3 H 3.18 . 2 275 . 54 GLY H H 8.49 . 1 276 . 54 GLY HA2 H 4.19 . 2 277 . 54 GLY HA3 H 4.3 . 2 278 . 55 ASP H H 8.48 . 1 279 . 55 ASP HA H 4.69 . 1 280 . 55 ASP HB2 H 2.67 . 2 281 . 55 ASP HB3 H 2.76 . 2 282 . 56 PHE H H 8.08 . 1 283 . 56 PHE HA H 4.51 . 1 284 . 56 PHE HB2 H 2.68 . 2 285 . 56 PHE HB3 H 2.79 . 2 286 . 56 PHE HD1 H 7.16 . 1 287 . 56 PHE HD2 H 7.16 . 1 288 . 56 PHE HE1 H 7.31 . 1 289 . 56 PHE HE2 H 7.31 . 1 290 . 56 PHE HZ H 7.2 . 1 291 . 57 GLU H H 8.08 . 1 292 . 57 GLU HA H 4.27 . 1 293 . 57 GLU HB2 H 1.99 . 1 294 . 57 GLU HB3 H 1.99 . 1 295 . 57 GLU HG2 H 2.3 . 1 296 . 57 GLU HG3 H 2.3 . 1 297 . 58 GLU H H 8.16 . 1 298 . 58 GLU HA H 4.3 . 1 299 . 58 GLU HB2 H 1.9 . 2 300 . 58 GLU HB3 H 2.01 . 2 301 . 58 GLU HG2 H 2.37 . 1 302 . 58 GLU HG3 H 2.37 . 1 303 . 59 ILE H H 8.05 . 1 304 . 59 ILE HA H 4.41 . 1 305 . 59 ILE HB H 1.82 . 1 306 . 59 ILE HG12 H 1.08 . 2 307 . 59 ILE HG13 H 1.42 . 2 308 . 59 ILE HG2 H .88 . 1 309 . 59 ILE HD1 H .77 . 1 310 . 60 PRO HA H 4.32 . 1 311 . 60 PRO HB2 H 1.8 . 2 312 . 60 PRO HB3 H 2.23 . 2 313 . 60 PRO HG2 H 1.91 . 2 314 . 60 PRO HG3 H 1.97 . 2 315 . 60 PRO HD2 H 3.6 . 2 316 . 60 PRO HD3 H 3.81 . 2 317 . 61 GLU H H 8.25 . 1 318 . 61 GLU HA H 4.18 . 1 319 . 61 GLU HB2 H 1.9 . 2 320 . 61 GLU HB3 H 1.98 . 2 321 . 61 GLU HG2 H 2.41 . 1 322 . 61 GLU HG3 H 2.41 . 1 323 . 62 GLU H H 8.2 . 1 324 . 62 GLU HA H 4.22 . 1 325 . 62 GLU HB2 H 1.87 . 1 326 . 62 GLU HB3 H 1.87 . 1 327 . 62 GLU HG2 H 2.25 . 2 328 . 62 GLU HG3 H 2.33 . 2 329 . 63 TYS H H 8.07 . 1 330 . 63 TYS HA H 4.63 . 1 331 . 63 TYS HB2 H 3.16 . 2 332 . 63 TYS HB3 H 2.94 . 2 333 . 63 TYS HD1 H 7.19 . 1 334 . 63 TYS HD2 H 7.19 . 1 335 . 63 TYS HE1 H 7.33 . 1 336 . 63 TYS HE2 H 7.33 . 1 337 . 64 LEU H H 7.99 . 1 338 . 64 LEU HA H 4.32 . 1 339 . 64 LEU HB2 H 1.58 . 1 340 . 64 LEU HB3 H 1.58 . 1 341 . 64 LEU HG H 1.51 . 1 342 . 64 LEU HD1 H .79 . 2 343 . 64 LEU HD2 H .83 . 2 344 . 65 GLN H H 8.12 . 1 345 . 65 GLN HA H 4.27 . 1 346 . 65 GLN HB2 H 1.91 . 2 347 . 65 GLN HB3 H 2.11 . 2 348 . 65 GLN HG2 H 2.3 . 1 349 . 65 GLN HG3 H 2.3 . 1 stop_ save_